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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
    3601
    2ZC
    ZINC000098208362    		 0 C11 H16 N2 O5 S InChI=1S/C11H16N2O5S/c12-
    6-5-8-1-3-9(4-2-8)19(16,1
    7)18-7-10(13)11(14)15/h1-
    4,10H,5-7,12-13H2,(H,14,1
    5)/t10-/m0/s1;
    GYATUUIUJIKHFE-JTQLQIEISA-N    		 O=C(O)C(N)COS(=O)(=O)c1ccc(cc1)CCN; NCCc
    1ccc(cc1)[S](=O)(=O)OC[C@H](N)C(O)=O; c1
    cc(ccc1CCN)S(=O)(=O)OCC(C(=O)O)N; c1cc(c
    cc1CCN)S(=O)(=O)OC[C@@H](C(=O)O)N; NCCc1
    ccc(cc1)[S](=O)(=O)OC[CH](N)C(O)=O    		 O-{[4-(2-aminoethyl)phenyl]sulfonyl}-L-serine
    3602
    2ZE
    CHEMBL29711
    DB17742
    ZINC000003789195    		 2 C20 H34 O4 InChI=1S/C20H34O4/c1-17(1
    1-21)15-4-3-13-9-14-10-19
    (13,7-8-20(14,24)12-22)18
    (15,2)6-5-16(17)23/h13-16
    ,21-24H,3-12H2,1-2H3/t13-
    ,14+,15-,16+,17-,18-,19-,
    20-/m0/s1;
    NOFOAYPPHIUXJR-APNQCZIXSA-N    		 C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@
    @]24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)O; C
    [C]1(CO)[CH](O)CC[C]2(C)[CH]1CC[CH]3C[CH
    ]4C[C]23CC[C]4(O)CO; C[C@@]1(CO)[C@H](O)
    CC[C@@]2(C)[C@H]1CC[C@H]3C[C@@H]4C[C@]23
    CC[C@]4(O)CO; OCC4(O)C3CC2C(C1(C(C(C)(CO
    )C(O)CC1)CC2)C)(C3)CC4; CC12CCC(C(C1CCC3
    C24CCC(C(C3)C4)(CO)O)(C)CO)O    		 (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthale ne-3,9-diol;
    Aphidicolin
    3603
    2ZF
    CHEMBL163917
    ZINC000013439194    		 3 C21 H33 F2 N3 O9 InChI=1S/C21H33F2N3O9/c1-
    10(2)8-13(18(31)24-12(9-1
    4(22)23)16(29)19(32)33)25
    -17(30)11(6-7-15(27)28)26
    -20(34)35-21(3,4)5/h10-14
    H,6-9H2,1-5H3,(H,24,31)(H
    ,25,30)(H,26,34)(H,27,28)
    (H,32,33)/t11-,12-,13-/m0
    /s1;
    WXVMZATZAOHPFR-AVGNSLFASA-N    		 CC(C)C[CH](NC(=O)[CH](CCC(O)=O)NC(=O)OC(
    C)(C)C)C(=O)N[CH](CC(F)F)C(=O)C(O)=O; CC
    (C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC(
    C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O;
    O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)C(
    =O)O)CC(F)F)CC(C)C)CCC(=O)O    		 N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide
    3604
    2ZI
    CHEMBL346886
    ZINC000027563544    		 2 C16 H11 F3 N2 O InChI=1S/C16H11F3N2O/c1-9
    -3-2-4-12-13(9)20-14(21-1
    5(12)22)10-5-7-11(8-6-10)
    16(17,18)19/h2-8H,1H3,(H,
    20,21,22);
    GDPZGQDEZJRADO-UHFFFAOYSA-N    		 Cc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
    ; Cc1cccc2c1N=C(NC2=O)c3ccc(cc3)C(F)(F)F    		 8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
    3605
    2ZL
    ZINC000219047641    		 1 C17 H19 F N2 O4 S InChI=1S/C17H19FN2O4S/c1-
    12-10-15(8-9-16(12)18)25(
    23,24)20(13(2)17(21)19-22
    )11-14-6-4-3-5-7-14/h3-10
    ,13,22H,11H2,1-2H3,(H,19,
    21)/t13-/m1/s1;
    ZVJSGLFNUKONDD-CYBMUJFWSA-N    		 Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccccc2)[C@H](C
    )C(=O)NO; Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)
    NO)C)Cc2ccccc2)C; C[CH](N(Cc1ccccc1)[S](
    =O)(=O)c2ccc(F)c(C)c2)C(=O)NO; C[C@@H](N
    (Cc1ccccc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=
    O)NO; Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccccc2)C
    (C)C(=O)NO    		 N~2~-benzyl-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
    3606
    2ZM
    CHEMBL164921
    ZINC000004693007    		 4 C7 H5 N3 O2 InChI=1S/C7H5N3O2/c11-10(
    12)5-1-2-6-7(3-5)9-4-8-6/
    h1-4H,(H,8,9);
    XPAZGLFMMUODDK-UHFFFAOYSA-N    		 [O-][N+](=O)c1cc2ncnc2cc1; c1cc2c(cc1[N+
    ](=O)[O-])nc[nH]2; [O-][N+](=O)c1ccc2[nH
    ]cnc2c1    		 5-nitro-1H-benzimidazole
    3607
    2ZO    		 1 C7 H16 N O InChI=1S/C7H16NO/c1-8(2,3
    )6-4-5-7-9/h7H,4-6H2,1-3H
    3/q+1;
    OITBLCDWXSXNCN-UHFFFAOYSA-N    		 C[N+](C)(C)CCCC=O; O=CCCC[N+](C)(C)C N,N,N-trimethyl-4-oxobutan-1-aminium;
    4-N-trimethylaminobutyraldehyde
    3608
    2ZQ
    CHEMBL167727
    ZINC000000334909    		 1 C9 H6 N2 O2 InChI=1S/C9H6N2O2/c12-11(
    13)8-5-1-3-7-4-2-6-10-9(7
    )8/h1-6H;
    OQHHSGRZCKGLCY-UHFFFAOYSA-N    		 c1cc2cccnc2c(c1)[N+](=O)[O-]; [O-][N+](=
    O)c1cccc2cccnc12    		 8-nitroquinoline
    3609
    2ZS
    CHEMBL60550
    ZINC000003927469    		 2 C31 H48 N4 O7 S InChI=1S/C31H48N4O7S/c1-2
    1(2)42-30(39)27(36)24(18-
    22-10-6-4-7-11-22)32-29(3
    8)26(20-43-3)33-28(37)25(
    19-23-12-8-5-9-13-23)34-3
    1(40)35-14-16-41-17-15-35
    /h5,8-9,12-13,21-22,24-27
    ,36H,4,6-7,10-11,14-20H2,
    1-3H3,(H,32,38)(H,33,37)(
    H,34,40)/t24-,25-,26-,27+
    /m0/s1;
    UZQBKCWYZBHBOW-YIPNQBBMSA-N    		 CC(C)OC(=O)[C@@H]([C@H](CC1CCCCC1)NC(=O)
    [C@H](CSC)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3
    CCOCC3)O; CSC[CH](NC(=O)[CH](Cc1ccccc1)N
    C(=O)N2CCOCC2)C(=O)N[CH](CC3CCCCC3)[CH](
    O)C(=O)OC(C)C; O=C(NC(C(=O)NC(C(=O)NC(C(
    O)C(=O)OC(C)C)CC1CCCCC1)CSC)Cc2ccccc2)N3
    CCOCC3; CSC[C@H](NC(=O)[C@H](Cc1ccccc1)N
    C(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@
    @H](O)C(=O)OC(C)C; CC(C)OC(=O)C(C(CC1CCC
    CC1)NC(=O)C(CSC)NC(=O)C(Cc2ccccc2)NC(=O)
    N3CCOCC3)O    		 N-(morpholin-4-ylcarbonyl)-L-phenylalanyl-N-[(1R,2S)-1-(cyclohexylmethyl)-2-hydroxy-3-(1-methylethoxy)-3-oxopropyl]-S-methyl-L-cysteinamide;
    CP-80,794
    3610
    2ZT
    CHEMBL4583461
    ZINC000098208363    		 1 C19 H14 N2 O InChI=1S/C19H14N2O/c1-2-6
    -18-14(4-1)7-9-16(21-18)1
    3-22-17-10-8-15-5-3-11-20
    -19(15)12-17/h1-12H,13H2;
    XVPLFTQUQMWPKC-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(n2)COc3ccc4cccnc4c3; C(Oc
    1ccc2cccnc2c1)c3ccc4ccccc4n3; n4c3cc(OCc
    1nc2ccccc2cc1)ccc3ccc4    		 2-[(quinolin-7-yloxy)methyl]quinoline
    3611
    2ZU
    CHEMBL4453729
    ZINC000098208364    		 1 C18 H14 N2 O S InChI=1S/C18H14N2OS/c1-12
    -19-17-10-15(8-9-18(17)22
    -12)21-11-14-7-6-13-4-2-3
    -5-16(13)20-14/h2-10H,11H
    2,1H3;
    DZPJYJCYZZYODA-UHFFFAOYSA-N    		 Cc1sc2ccc(OCc3ccc4ccccc4n3)cc2n1; Cc1nc2
    cc(ccc2s1)OCc3ccc4ccccc4n3; n3c4cc(OCc1n
    c2c(cc1)cccc2)ccc4sc3C    		 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}quinoline
    3612
    2ZV
    CHEMBL3981727
    ZINC000019015177    		 2 C6 H7 N3 O2 InChI=1S/C6H7N3O2/c1-4-2-
    3-8-6(7)5(4)9(10)11/h2-3H
    ,1H3,(H2,7,8);
    IKMZGACFMXZAAT-UHFFFAOYSA-N    		 Cc1ccnc(c1[N+](=O)[O-])N; Cc1ccnc(N)c1[N
    +]([O-])=O; O=[N+]([O-])c1c(ccnc1N)C    		 4-methyl-3-nitropyridin-2-amine
    3613
    2ZW
    ZINC000001045123    		 4 C20 H19 Cl N2 O2 InChI=1S/C20H19ClN2O2/c1-
    12(2)14-8-10-15(11-9-14)2
    2-20(24)18-13(3)25-23-19(
    18)16-6-4-5-7-17(16)21/h4
    -12H,1-3H3,(H,22,24);
    WRQYTVUHKWFTAU-UHFFFAOYSA-N    		 Cc1c(c(no1)c2ccccc2Cl)C(=O)Nc3ccc(cc3)C(
    C)C; CC(C)c1ccc(NC(=O)c2c(C)onc2c3ccccc3
    Cl)cc1; Clc1ccccc1c2noc(c2C(=O)Nc3ccc(cc
    3)C(C)C)C    		 3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
    3614
    2ZX
    CHEMBL4517551
    ZINC000000967399    		 1 C4 H5 Cl N4 InChI=1S/C4H5ClN4/c5-2-1-
    3(6)9-4(7)8-2/h1H,(H4,6,7
    ,8,9);
    QJIUMVUZDYPQRT-UHFFFAOYSA-N    		 c1c(nc(nc1Cl)N)N; Nc1cc(Cl)nc(N)n1; Clc1
    nc(nc(N)c1)N    		 6-chloropyrimidine-2,4-diamine
    3615
    2ZY
    ZINC000098208365    		 0 C13 H9 F5 N2 O2 InChI=1S/C13H9F5N2O2/c1-6
    -19-10(12(22)20(6)5-13(16
    ,17)18)4-7-2-8(14)11(21)9
    (15)3-7/h2-4,21H,5H2,1H3/
    b10-4-;
    AWYCLBWNRONMQC-WMZJFQQLSA-N    		 O=C1C(\N=C(N1CC(F)(F)F)C)=C\c2cc(F)c(O)c
    (F)c2; CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=
    O)N1CC(F)(F)F; CC1=NC(=Cc2cc(F)c(O)c(F)c
    2)C(=O)N1CC(F)(F)F; CC1=NC(=C/c2cc(F)c(O
    )c(F)c2)\C(=O)N1CC(F)(F)F; CC1=NC(=Cc2cc
    (c(c(c2)F)O)F)C(=O)N1CC(F)(F)F    		 (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one
    3616
    2ZZ
    ZINC000098208366    		 0 C12 H11 Br N2 O InChI=1S/C12H11BrN2O/c1-8
    -14-11(12(16)15(8)2)7-9-4
    -3-5-10(13)6-9/h3-7H,1-2H
    3/b11-7-;
    GMGJCAXSTZCSRA-XFFZJAGNSA-N    		 CC1=NC(=Cc2cccc(c2)Br)C(=O)N1C; CN1C(=NC
    (=Cc2cccc(Br)c2)C1=O)C; CC1=N/C(=C\c2ccc
    c(c2)Br)/C(=O)N1C; O=C1C(\N=C(N1C)C)=C\c
    2cccc(Br)c2; CN1C(=NC(=C/c2cccc(Br)c2)\C
    1=O)C    		 (5Z)-5-(3-bromobenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one
    3617
    300
    CHEMBL25186
    DB03306
    ZINC000012503432    		 1 C8 H9 O6 P InChI=1S/C8H9O6P/c1-13-7-
    4-2-3-6(5-9)8(7)14-15(10,
    11)12/h2-5H,1H3,(H2,10,11
    ,12);
    CGEZBCISRKFHLZ-UHFFFAOYSA-N    		 COc1cccc(c1OP(=O)(O)O)C=O; O=Cc1cccc(OC)
    c1OP(=O)(O)O; COc1cccc(C=O)c1O[P](O)(O)=
    O    		 2-FORMYL-6-METHOXYPHENYL DIHYDROGEN PHOSPHATE;
    RU78300
    3618
    301
    ZINC000103524914    		 1 C10 H11 N5 InChI=1S/C10H11N5/c1-2-3-
    4-5-11-9-8-10(13-6-12-8)1
    5-7-14-9/h2-3,5-7H,4H2,1H
    3,(H,12,13,14,15)/b3-2-,1
    1-5+;
    ZZNYJUJEPRMVEH-OKBMCRLZSA-N    		 C\C=C/C\C=N\c1c2c([nH]cn2)ncn1; CC=CCC=N
    c1c2c([nH]cn2)ncn1; C\C=C/CC=Nc1ncnc2[nH
    ]cnc12; n1c(\N=C\C\C=C/C)c2ncnc2nc1; CC=
    CCC=Nc1ncnc2[nH]cnc12    		 N6-(penta-2,3-dienyl)adenine;
    N-[(1E,3Z)-pent-3-en-1-ylidene]-9H-purin-6-amine
    3619
    302
    CHEMBL1213412
    DB06990
    ZINC000016052150    		 1 C15 H14 N4 O6 InChI=1S/C15H14N4O6/c20-1
    3-7-12(18-15(23)19-13)9-1
    7-25-6-5-24-16-8-10-1-3-1
    1(4-2-10)14(21)22/h1-4,7-
    9H,5-6H2,(H,21,22)(H2,18,
    19,20,23)/b16-8+,17-9+;
    XHDKIDMFBWLHAX-GONBZBRSSA-N    		 c1cc(ccc1\C=N\OCCO/N=C/C2=CC(=O)NC(=O)N2
    )C(=O)O; OC(=O)c1ccc(cc1)C=NOCCON=CC2=CC
    (=O)NC(=O)N2; OC(=O)c1ccc(cc1)\C=N\OCCO\
    N=C\C2=CC(=O)NC(=O)N2; c1cc(ccc1C=NOCCON
    =CC2=CC(=O)NC(=O)N2)C(=O)O; O=C2NC(\C=N\
    OCCO\N=C\c1ccc(C(=O)O)cc1)=CC(=O)N2    		 4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID
    3620
    303
    DB02705
    ZINC000026974275    		 1 C24 H26 N4 O InChI=1S/C24H26N4O/c1-14(
    2)22-21-13-20(8-7-15(21)9
    -10-27-22)28-24(29)19-6-4
    -16-11-18(23(25)26)5-3-17
    (16)12-19/h3-8,11-14,22,2
    7H,9-10H2,1-2H3,(H3,25,26
    )(H,28,29)/t22-/m0/s1;
    DARQQJKHXPXSRO-QFIPXVFZSA-N    		 CC(C)C1c2cc(ccc2CCN1)NC(=O)c3ccc4cc(ccc4
    c3)C(=N)N; O=C(c2cc1ccc(C(=[N@H])N)cc1cc
    2)Nc3ccc4c(c3)C(NCC4)C(C)C; CC(C)[CH]1NC
    Cc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
    ; CC(C)[C@@H]1NCCc2ccc(NC(=O)c3ccc4cc(cc
    c4c3)C(N)=N)cc12; CC(C)[C@H]1c2cc(ccc2CC
    N1)NC(=O)c3ccc4cc(ccc4c3)C(=N)N    		 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4-TETRAHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE;
    6-[N-(1-ISOPROPYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
    3621
    304
    CHEMBL258202
    DB06991
    ZINC000024967201    		 1 C17 H22 N4 O2 S InChI=1S/C17H22N4O2S/c1-5
    -11(3)20-17-19-9-14(24-17
    )16(23)21-13-8-12(15(22)1
    8-4)7-6-10(13)2/h6-9,11H,
    5H2,1-4H3,(H,18,22)(H,19,
    20)(H,21,23)/t11-/m1/s1;
    OYOUIHFZUAKCEF-LLVKDONJSA-N    		 CC[C@@H](C)Nc1ncc(s1)C(=O)Nc2cc(ccc2C)C(
    =O)NC; CC[CH](C)Nc1sc(cn1)C(=O)Nc2cc(ccc
    2C)C(=O)NC; CCC(C)Nc1ncc(s1)C(=O)Nc2cc(c
    cc2C)C(=O)NC; CC[C@@H](C)Nc1sc(cn1)C(=O)
    Nc2cc(ccc2C)C(=O)NC; O=C(NC)c1cc(c(cc1)C
    )NC(=O)c2sc(nc2)NC(CC)C    		 N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-{[(1R)-1-methylpropyl]amino}-1,3-thiazole-5-carboxamide
    3622
    306
    CHEMBL374662
    ZINC000016052153    		 1 C26 H25 N5 O InChI=1S/C26H25N5O/c32-26
    -22(12-20-11-18(5-7-24(20
    )30-26)21-14-27-28-15-21)
    25-13-19-10-17(4-6-23(19)
    29-25)16-31-8-2-1-3-9-31/
    h4-7,10-15,29H,1-3,8-9,16
    H2,(H,27,28)(H,30,32);
    JRWKQEATLFJZFB-UHFFFAOYSA-N    		 O=C1Nc2ccc(cc2C=C1c3[nH]c4ccc(CN5CCCCC5)
    cc4c3)c6c[nH]nc6; O=C2Nc6ccc(c1cnnc1)cc6
    C=C2c4cc3cc(ccc3n4)CN5CCCCC5; c1cc2c(cc1
    CN3CCCCC3)cc([nH]2)C4=Cc5cc(ccc5NC4=O)c6
    c[nH]nc6    		 3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZOL-4-YL)QUINOLIN-2(1H)-ONE
    3623
    307
    CHEMBL255489
    ZINC000022940634    		 4 C32 H32 F3 N3 O2 InChI=1S/C32H32F3N3O2/c1-
    21-14-28-30(15-22(21)2)40
    -20-24(31(28)39)18-37(4)1
    3-12-36(3)17-23-19-38(29-
    11-6-5-10-27(23)29)26-9-7
    -8-25(16-26)32(33,34)35/h
    5-11,14-16,19-20H,12-13,1
    7-18H2,1-4H3;
    JZNXLPPJRFFECJ-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1)n3c2ccccc2c(c3)CN(C)CC
    N(C)CC=4C(=O)c5c(OC=4)cc(c(c5)C)C; Cc1cc
    2c(cc1C)OC=C(C2=O)CN(C)CCN(C)Cc3cn(c4c3c
    ccc4)c5cccc(c5)C(F)(F)F; CN(CCN(C)Cc1cn(
    c2cccc(c2)C(F)(F)F)c3ccccc13)CC4=COc5cc(
    C)c(C)cc5C4=O    		 6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3-(TRIFLUOROMETHYL)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO]ETHYL}AMINO)METHYL]-4H-CHROMEN-4-ONE
    3624
    308    		 1 C10 H17 N InChI=1S/C10H17N/c11-10-4
    -7-1-8(5-10)3-9(2-7)6-10/
    h7-9H,1-6,11H2/t7-,8+,9-,
    10-;
    DKNWSYNQZKUICI-CHIWXEEVSA-N    		 NC12CC3CC(CC(C3)C1)C2; NC12CC3CC(C1)CC(C
    2)C3; C1C2CC3CC1CC(C2)(C3)N    		 (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine;
    Amantadine
    3625
    30A
    ZINC000095920852    		 1 C14 H10 Cl N3 O3 InChI=1S/C14H10ClN3O3/c15
    -11-9(6-8-4-2-1-3-5-8)13(
    19)18-12(17-11)10(7-16-18
    )14(20)21/h1-5,7,19H,6H2,
    (H,20,21);
    AMDMCXLZDLJCSY-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C(=O)O)Cl; O
    C(=O)c1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12; O=
    C(O)c3cnn1c3nc(Cl)c(c1O)Cc2ccccc2    		 6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXYLIC ACID
    3626
    30B
    CHEMBL501849
    DB06290
    ZINC000085540268    		 5 C38 H47 N5 O7 S2 InChI=1S/C38H47N5O7S2/c1-
    21(2)30-20-51-35(40-30)29
    -18-32(26-13-14-31(49-5)2
    2(3)33(26)39-29)50-24-16-
    27-28(17-24)36(45)43(4)15
    -9-7-6-8-10-23-19-38(23,4
    1-34(27)44)37(46)42-52(47
    ,48)25-11-12-25/h8,10,13-
    14,18,20-21,23-25,27-28H,
    6-7,9,11-12,15-17,19H2,1-
    5H3,(H,41,44)(H,42,46)/b1
    0-8-/t23-,24-,27-,28-,38-
    /m1/s1;
    JTZZSQYMACOLNN-VDWJNHBNSA-N    		 Cc1c(ccc2c1nc(cc2OC3CC4C(C3)C(=O)N(CCCCC
    =CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)c7n
    c(cs7)C(C)C)OC; COc1ccc2c(O[CH]3C[CH]4[C
    H](C3)C(=O)N(C)CCCCC=C[CH]5C[C]5(NC4=O)C
    (=O)N[S](=O)(=O)C6CC6)cc(nc2c1C)c7scc(n7
    )C(C)C; Cc1c(ccc2c1nc(cc2O[C@@H]3C[C@@H]
    4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5
    (NC4=O)C(=O)NS(=O)(=O)C6CC6)C)c7nc(cs7)C
    (C)C)OC; COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H
    ](C3)C(=O)N(C)CCCC\C=C/[C@@H]5C[C@]5(NC4
    =O)C(=O)N[S](=O)(=O)C6CC6)cc(nc2c1C)c7sc
    c(n7)C(C)C    		 (2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide
    3627
    30E
    CHEMBL1230011
    ZINC000058632737    		 1 C21 H28 N4 O5 InChI=1S/C21H28N4O5/c1-5-
    12-11-25(7-6-14(12)21(26)
    27)20-19(22)23-10-15(24-2
    0)13-8-16(28-2)18(30-4)17
    (9-13)29-3/h8-10,12,14H,5
    -7,11H2,1-4H3,(H2,22,23)(
    H,26,27)/t12-,14+/m0/s1;
    MQOJTCBESRAKQA-GXTWGEPZSA-N    		 CC[C@H]1CN(CC[C@H]1C(O)=O)c2nc(cnc2N)c3c
    c(OC)c(OC)c(OC)c3; CCC1CN(CCC1C(=O)O)c2c
    (ncc(n2)c3cc(c(c(c3)OC)OC)OC)N; O=C(O)C3
    CCN(c2nc(c1cc(OC)c(OC)c(OC)c1)cnc2N)CC3C
    C; CC[CH]1CN(CC[CH]1C(O)=O)c2nc(cnc2N)c3
    cc(OC)c(OC)c(OC)c3; CC[C@H]1C[N@@](CC[C@
    H]1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)O
    C)N    		 (3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-3-ethylpiperidine-4-carboxylic acid
    3628
    30F    		 0 C3 H5 N O2 Se InChI=1S/C3H5NO2Se/c4-2(1
    -7)3(5)6/h1,7H,4H2,(H,5,6
    )/b2-1-;
    ZZQBWWNMCRDUIY-UPHRSURJSA-N    		 C(=C(C(=O)O)N)[SeH]; NC(=C[SeH])C(O)=O;
    C(=C(/C(=O)O)\N)\[SeH]; NC(=C/[SeH])\C(O
    )=O; O=C(O)/C(N)=C/[SeH]    		 (2Z)-2-amino-3-selanylprop-2-enoic acid
    3629
    30G
    CHEMBL1968515
    ZINC000019926414    		 1 C10 H9 N3 O2 InChI=1S/C10H9N3O2/c14-10
    -5-13-7-3-1-2-4-8(7)15-6-
    9(13)11-12-10/h1-4H,5-6H2
    ,(H,12,14);
    PNPBXXNNLJGHBP-UHFFFAOYSA-N    		 c1ccc2c(c1)N3CC(=O)NN=C3CO2; O=C1CN2C(=N
    N1)COc3ccccc23; O=C3NN=C1N(c2c(OC1)cccc2
    )C3    		 3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
    3630
    30H
    ZINC000219047749    		 1 C16 H18 F N3 O4 S InChI=1S/C16H18FN3O4S/c1-
    11-8-14(5-6-15(11)17)25(2
    3,24)20(12(2)16(21)19-22)
    10-13-4-3-7-18-9-13/h3-9,
    12,22H,10H2,1-2H3,(H,19,2
    1)/t12-/m1/s1;
    OFKSJKLKSOBXCJ-GFCCVEGCSA-N    		 C[C@@H](N(Cc1cccnc1)[S](=O)(=O)c2ccc(F)c
    (C)c2)C(=O)NO; C[CH](N(Cc1cccnc1)[S](=O)
    (=O)c2ccc(F)c(C)c2)C(=O)NO; Cc1cc(ccc1F)
    S(=O)(=O)N(Cc2cccnc2)[C@H](C)C(=O)NO; Fc
    1c(cc(cc1)S(=O)(=O)N(Cc2cccnc2)C(C(=O)NO
    )C)C; Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccnc2)C
    (C)C(=O)NO    		 N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(pyridin-3-ylmethyl)-D-alaninamide
    3631
    30I
    CHEMBL4217043    		 1 C17 H23 N9 O2 InChI=1S/C17H23N9O2/c1-28
    -17-21-8-10(9-22-17)11-14
    (26-6-4-2-3-5-7-26)24-13(
    18)12(23-11)15(27)25-16(1
    9)20/h8-9H,2-7H2,1H3,(H2,
    18,24)(H4,19,20,25,27);
    WREBDSFOSWCPIS-UHFFFAOYSA-N    		 [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2)
    OC)N3CCCCCC3)N; COc1ncc(cn1)c2c(nc(c(n2)
    C(=O)NC(=N)N)N)N3CCCCCC3; COc1ncc(cn1)c2
    nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N    		 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
    3632
    30J
    CHEMBL3290331
    ZINC000098208367    		 4 C26 H23 Cl N6 InChI=1S/C26H23ClN6/c1-18
    -17-32(11-12-33(18)25-10-
    7-20(15-28)16-29-25)26-23
    -14-21(27)8-9-22(23)24(30
    -31-26)13-19-5-3-2-4-6-19
    /h2-10,14,16,18H,11-13,17
    H2,1H3/t18-/m1/s1;
    XUZUIICAPXZZDU-GOSISDBHSA-N    		 C[CH]1CN(CCN1c2ccc(cn2)C#N)c3nnc(Cc4cccc
    c4)c5ccc(Cl)cc35; C[C@@H]1CN(CCN1c2ccc(c
    n2)C#N)c3nnc(Cc4ccccc4)c5ccc(Cl)cc35; C[
    C@@H]1CN(CCN1c2ccc(cn2)C#N)c3c4cc(ccc4c(
    nn3)Cc5ccccc5)Cl; Clc1cc4c(cc1)c(nnc4N3C
    C(N(c2ncc(C#N)cc2)CC3)C)Cc5ccccc5; CC1CN
    (CCN1c2ccc(cn2)C#N)c3c4cc(ccc4c(nn3)Cc5c
    cccc5)Cl    		 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
    3633
    30K
    ZINC000084690881    		 1 C30 H31 N5 O2 InChI=1S/C30H31N5O2/c1-3-
    35-15-13-20(14-16-35)31-2
    1-9-11-24-23(17-21)28(30(
    36)34-24)27(19-7-5-4-6-8-
    19)29-32-25-12-10-22(37-2
    )18-26(25)33-29/h4-12,17-
    18,20,31H,3,13-16H2,1-2H3
    ,(H,32,33)(H,34,36)/b28-2
    7-;
    LETIJBVXDGOQFG-DQSJHHFOSA-N    		 CCN1CCC(CC1)Nc2ccc3NC(=O)C(c3c2)=C(c4[nH
    ]c5ccc(OC)cc5n4)c6ccccc6; CCN1CCC(CC1)Nc
    2ccc3c(c2)C(=C(c4ccccc4)c5[nH]c6ccc(cc6n
    5)OC)C(=O)N3; CCN1CCC(CC1)Nc2ccc3c(c2)/C
    (=C(\c4ccccc4)/c5[nH]c6ccc(cc6n5)OC)/C(=
    O)N3; CCN1CCC(CC1)Nc2ccc3NC(=O)\C(c3c2)=
    C(c4[nH]c5ccc(OC)cc5n4)\c6ccccc6; O=C6C(
    =C(/c1ccccc1)c3nc2cc(OC)ccc2n3)/c5cc(NC4
    CCN(CC)CC4)ccc5N6    		 (3Z)-5-[(1-ethylpiperidin-4-yl)amino]-3-[(5-methoxy-1H-benzimidazol-2-yl)(phenyl)methylidene]-1,3-dihydro-2H-indol-2-one
    3634
    30L
    ZINC000136147295    		 9 C16 H13 F N2 O6 InChI=1S/C16H13FN2O6/c17-
    11-4-5-13(14(7-11)25-9-15
    (20)21)16(22)18-8-10-2-1-
    3-12(6-10)19(23)24/h1-7H,
    8-9H2,(H,18,22)(H,20,21);
    HOFFXZBMYHZMTN-UHFFFAOYSA-N    		 c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2
    OCC(=O)O)F; OC(=O)COc1cc(F)ccc1C(=O)NCc2
    cccc(c2)[N+]([O-])=O; [O-][N+](=O)c1cccc
    (c1)CNC(=O)c2ccc(F)cc2OCC(=O)O    		 {5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid
    3635
    30M
    CHEMBL3770724
    ZINC000231374390    		 1 C17 H21 N3 O2 InChI=1S/C17H21N3O2/c1-12
    (21)18-9-4-5-11-20-14-7-3
    -2-6-13(14)16-15(20)8-10-
    19-17(16)22/h2-3,6-7H,4-5
    ,8-11H2,1H3,(H,18,21)(H,1
    9,22);
    RYVLOOXFFIFQEN-UHFFFAOYSA-N    		 CC(=O)NCCCCn1c2ccccc2c3c1CCNC3=O; CC(=O)
    NCCCCn1c2CCNC(=O)c2c3ccccc13; O=C3c2c1c(
    cccc1)n(c2CCN3)CCCCNC(=O)C    		 N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide
    3636
    30N
    ZINC000223872705    		 2 C21 H36 N7 O18 P3 S InChI=1S/C21H36N7O18P3S/c
    1-21(2,16(31)19(32)24-4-3
    -12(29)23-5-6-50(40)41)8-
    43-49(38,39)46-48(36,37)4
    2-7-11-15(45-47(33,34)35)
    14(30)20(44-11)28-10-27-1
    3-17(22)25-9-26-18(13)28/
    h9-11,14-16,20,30-31H,3-8
    H2,1-2H3,(H,23,29)(H,24,3
    2)(H,36,37)(H,38,39)(H,40
    ,41)(H2,22,25,26)(H2,33,3
    4,35)/t11-,14-,15-,16+,20
    -/m1/s1;
    HHNOQZRCHLIIMA-IBOSZNHHSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCS(=O)O)O; CC(C)(COP(=O)(O)OP(=O)(O)O
    C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc
    nc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC
    S(=O)O)O; O=S(O)CCNC(=O)CCNC(=O)C(O)C(C)
    (C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)C(O)C3OP(=O)(O)O; CC(C)(CO[P](O)(=
    O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@
    H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](
    O)C(=O)NCCC(=O)NCC[S](O)=O; CC(C)(CO[P](
    O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C
    (=O)NCCC(=O)NCC[S](O)=O
    3637
    30O
    ZINC000219047848    		 1 C17 H18 F N3 O6 S InChI=1S/C17H18FN3O6S/c1-
    11-9-15(7-8-16(11)18)28(2
    6,27)20(12(2)17(22)19-23)
    10-13-3-5-14(6-4-13)21(24
    )25/h3-9,12,23H,10H2,1-2H
    3,(H,19,22)/t12-/m1/s1;
    CUVKDHHEPRADRD-GFCCVEGCSA-N    		 Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)[N+](=
    O)[O-])[C@H](C)C(=O)NO; C[C@@H](N(Cc1ccc
    (cc1)[N+]([O-])=O)[S](=O)(=O)c2ccc(F)c(C
    )c2)C(=O)NO; C[CH](N(Cc1ccc(cc1)[N+]([O-
    ])=O)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO;
    Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)[N+](=
    O)[O-])C(C)C(=O)NO; Fc1c(cc(cc1)S(=O)(=O
    )N(C(C(=O)NO)C)Cc2ccc([N+]([O-])=O)cc2)C    		 N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide
    3638
    30P
    ZINC000219047950    		 1 C17 H20 F N3 O4 S InChI=1S/C17H20FN3O4S/c1-
    11-8-15(6-7-16(11)18)26(2
    4,25)21(12(2)17(22)20-23)
    10-13-4-3-5-14(19)9-13/h3
    -9,12,23H,10,19H2,1-2H3,(
    H,20,22)/t12-/m1/s1;
    OULLBGRQWIKSBM-GFCCVEGCSA-N    		 Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)N)C(C)
    C(=O)NO; C[CH](N(Cc1cccc(N)c1)[S](=O)(=O
    )c2ccc(F)c(C)c2)C(=O)NO; Cc1cc(ccc1F)S(=
    O)(=O)N(Cc2cccc(c2)N)[C@H](C)C(=O)NO; Fc
    1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2cccc
    (N)c2)C; C[C@@H](N(Cc1cccc(N)c1)[S](=O)(
    =O)c2ccc(F)c(C)c2)C(=O)NO    		 N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
    3639
    30Q
    ZINC000098208368    		 2 C27 H39 N O3 S InChI=1S/C27H39NO3S/c1-5-
    24(30)28-14-15-32-25(31)1
    7(2)21-8-9-22-20-7-6-18-1
    6-19(29)10-12-26(18,3)23(
    20)11-13-27(21,22)4/h10,1
    2,16-17,20-23H,5-9,11,13-
    15H2,1-4H3,(H,28,30)/t17-
    ,20-,21+,22-,23-,26-,27+/
    m0/s1;
    NPTBAEOEUMZYQL-CTKPXJAYSA-N    		 CCC(=O)NCCSC(=O)C(C)C1CCC2C1(CCC3C2CCC4=
    CC(=O)C=CC34C)C; CCC(=O)NCCSC(=O)[C@@H](
    C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC
    C4=CC(=O)C=C[C@]34C)C; O=C(SCCNC(=O)CC)C
    (C3CCC4C2CCC1=CC(=O)C=CC1(C2CCC34C)C)C;
    CCC(=O)NCCSC(=O)[C@@H](C)[C@H]1CC[C@H]2[
    C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]
    12C; CCC(=O)NCCSC(=O)[CH](C)[CH]1CC[CH]2
    [CH]3CCC4=CC(=O)C=C[C]4(C)[CH]3CC[C]12C    		 S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name)
    3640
    30R
    CHEMBL3635080
    ZINC000219048066    		 1 C18 H22 F N3 O4 S InChI=1S/C18H22FN3O4S/c1-
    12-9-16(7-8-17(12)19)27(2
    5,26)22(13(2)18(23)21-24)
    11-15-5-3-14(10-20)4-6-15
    /h3-9,13,24H,10-11,20H2,1
    -2H3,(H,21,23)/t13-/m1/s1;
    CWTKLEFNKQTFGU-CYBMUJFWSA-N    		 C[C@@H](N(Cc1ccc(CN)cc1)[S](=O)(=O)c2ccc
    (F)c(C)c2)C(=O)NO; Cc1cc(ccc1F)S(=O)(=O)
    N(Cc2ccc(cc2)CN)C(C)C(=O)NO; Cc1cc(ccc1F
    )S(=O)(=O)N(Cc2ccc(cc2)CN)[C@H](C)C(=O)N
    O; C[CH](N(Cc1ccc(CN)cc1)[S](=O)(=O)c2cc
    c(F)c(C)c2)C(=O)NO; Fc1c(cc(cc1)S(=O)(=O
    )N(C(C(=O)NO)C)Cc2ccc(cc2)CN)C    		 N~2~-[4-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
    3641
    30S
    ZINC000230470595    		 2 C15 H14 N4 O4 S InChI=1S/C15H14N4O4S/c16-
    14-13-10(18-15(17)19-14)5
    -3-6-11(13)23-8-9-4-1-2-7
    -12(9)24(20,21)22/h1-7H,8
    H2,(H,20,21,22)(H4,16,17,
    18,19);
    RZCCCBZCJSAGMZ-UHFFFAOYSA-N    		 Nc1nc(N)c2c(OCc3ccccc3[S](O)(=O)=O)cccc2
    n1; O=S(=O)(O)c1ccccc1COc3c2c(nc(nc2N)N)
    ccc3; c1ccc(c(c1)COc2cccc3c2c(nc(n3)N)N)
    S(=O)(=O)O    		 2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
    3642
    30T
    CHEMBL3355730    		 3 C26 H27 N5 O3 S InChI=1S/C26H27N5O3S/c32-
    20-13-11-19(12-14-20)27-2
    4-15-22(35(33,34)21-9-5-2
    -6-10-21)16-25(28-24)29-2
    6-17-23(30-31-26)18-7-3-1
    -4-8-18/h1-10,15-17,19-20
    ,32H,11-14H2,(H3,27,28,29
    ,30,31)/t19-,20-;
    YIGXUZJWVOKKIO-MXVIHJGJSA-N    		 O=S(=O)(c1ccccc1)c3cc(nc(NC2CCC(O)CC2)c3
    )Nc4nnc(c4)c5ccccc5; O[C@H]1CC[C@@H](CC1
    )Nc2cc(cc(Nc3cc([nH]n3)c4ccccc4)n2)[S](=
    O)(=O)c5ccccc5; c1ccc(cc1)c2cc(n[nH]2)Nc
    3cc(cc(n3)NC4CCC(CC4)O)S(=O)(=O)c5ccccc5
    ; O[CH]1CC[CH](CC1)Nc2cc(cc(Nc3cc([nH]n3
    )c4ccccc4)n2)[S](=O)(=O)c5ccccc5    		 trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol
    3643
    30U
    ZINC000230498320    		 3 C15 H14 N4 O4 S InChI=1S/C15H14N4O4S/c16-
    14-13-11(18-15(17)19-14)2
    -1-3-12(13)23-8-9-4-6-10(
    7-5-9)24(20,21)22/h1-7H,8
    H2,(H,20,21,22)(H4,16,17,
    18,19);
    AVKNBINNLVQZGS-UHFFFAOYSA-N    		 O=S(=O)(O)c1ccc(cc1)COc3c2c(nc(nc2N)N)cc
    c3; c1cc2c(c(c1)OCc3ccc(cc3)S(=O)(=O)O)c
    (nc(n2)N)N; Nc1nc(N)c2c(OCc3ccc(cc3)[S](
    O)(=O)=O)cccc2n1    		 4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
    3644
    30V    		 0 C10 H12 N2 O3 S Se InChI=1S/C10H12N2O3SSe/c1
    1-7(10(14)15)5-16-17-8-4-
    2-1-3-6(8)9(12)13/h1-4,7H
    ,5,11H2,(H2,12,13)(H,14,1
    5)/t7-/m0/s1;
    PCXNBMCCBAIGGP-ZETCQYMHSA-N    		 N[C@@H](CS[Se]c1ccccc1C(N)=O)C(O)=O; c1c
    cc(c(c1)C(=O)N)[Se]SCC(C(=O)O)N; O=C(O)C
    (N)CS[Se]c1ccccc1C(=O)N; c1ccc(c(c1)C(=O
    )N)[Se]SC[C@@H](C(=O)O)N; N[CH](CS[Se]c1
    ccccc1C(N)=O)C(O)=O    		 S-[(2-carbamoylphenyl)selanyl]-L-cysteine
    3645
    30W
    CHEMBL1742248
    ZINC000018203319    		 20 C9 H7 N5 O3 InChI=1S/C9H7N5O3/c1-4(16
    )11-9-13-7-6(8(17)14-9)12
    -5(3-15)2-10-7/h2-3H,1H3,
    (H2,10,11,13,14,16,17);
    DDBCPKAHJKOGKK-UHFFFAOYSA-N    		 CC(=O)NC1=Nc2c(nc(cn2)C=O)C(=O)N1; CC(=O
    )NC1=Nc2ncc(C=O)nc2C(=O)N1; O=C(NC2=Nc1n
    cc(nc1C(=O)N2)C=O)C    		 N-(6-formyl-4-oxo-3,4-dihydropteridin-2-yl)acetamide;
    Acetyl 6-formylpterin
    3646
    30X
    ZINC000043020005    		 2 C15 H15 F6 N3 O InChI=1S/C15H15F6N3O/c1-9
    (13(25)23(2)3)24(8-14(16,
    17)18)11-5-4-10(7-22)12(6
    -11)15(19,20)21/h4-6,9H,8
    H2,1-3H3/t9-/m0/s1;
    BEFAEFLFXOZVJY-VIFPVBQESA-N    		 CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(c(c1)C(F
    )(F)F)C#N; C[C@H](N(CC(F)(F)F)c1ccc(C#N)
    c(c1)C(F)(F)F)C(=O)N(C)C; O=C(N(C)C)C(N(
    c1cc(c(C#N)cc1)C(F)(F)F)CC(F)(F)F)C; C[C
    @@H](C(=O)N(C)C)[N@@](CC(F)(F)F)c1ccc(c(
    c1)C(F)(F)F)C#N; C[CH](N(CC(F)(F)F)c1ccc
    (C#N)c(c1)C(F)(F)F)C(=O)N(C)C    		 N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide
    3647
    30Y    		 2 C17 H11 Cl F3 N3 O S InChI=1S/C17H11ClF3N3OS/c
    18-13-6-1-2-7-14(13)24-16
    (26)12(9-22)15(25)23-11-5
    -3-4-10(8-11)17(19,20)21/
    h1-8,12H,(H,23,25)(H,24,2
    6)/t12-/m1/s1;
    JBTPUMQIJZGWRT-GFCCVEGCSA-N    		 FC(F)(F)c1cccc(NC(=O)[C@@H](C#N)C(=S)Nc2
    ccccc2Cl)c1; FC(F)(F)c1cccc(NC(=O)[CH](C
    #N)C(=S)Nc2ccccc2Cl)c1; c1ccc(c(c1)NC(=S
    )C(C#N)C(=O)Nc2cccc(c2)C(F)(F)F)Cl; Clc2
    ccccc2NC(=S)C(C#N)C(=O)Nc1cc(ccc1)C(F)(F
    )F; c1ccc(c(c1)NC(=S)[C@H](C#N)C(=O)Nc2c
    ccc(c2)C(F)(F)F)Cl    		 (2R)-3-[(2-chlorophenyl)amino]-2-cyano-3-thioxo-N-[3-(trifluoromethyl)phenyl]propanamide
    3648
    30Z
    CHEMBL4756087
    ZINC000000056472    		 4 C18 H22 O4 InChI=1S/C18H22O4/c1-11(7
    -13-3-5-15(19)17(21)9-13)
    12(2)8-14-4-6-16(20)18(22
    )10-14/h3-6,9-12,19-22H,7
    -8H2,1-2H3/t11-,12-/m0/s1;
    HCZKYJDFEPMADG-RYUDHWBXSA-N    		 C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc2ccc(
    O)c(O)c2; CC(Cc1ccc(c(c1)O)O)C(C)Cc2ccc(
    c(c2)O)O; C[C@@H](Cc1ccc(c(c1)O)O)[C@@H]
    (C)Cc2ccc(c(c2)O)O; C[CH](Cc1ccc(O)c(O)c
    1)[CH](C)Cc2ccc(O)c(O)c2; Oc1ccc(cc1O)CC
    (C)C(C)Cc2ccc(O)c(O)c2    		 4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTYL]BENZENE-1,2-DIOL
    3649
    310
    CHEMBL253237
    ZINC000014962112    		 1 C27 H23 Cl N4 O3 InChI=1S/C27H23ClN4O3/c1-
    17(33)18-6-10-20(11-7-18)
    35-21-12-8-19(9-13-21)24-
    14-15-25(22-4-2-3-5-23(22
    )28)32(24)16-26(34)31-27(
    29)30/h2-15H,16H2,1H3,(H4
    ,29,30,31,34);
    MIEKBLPHNQZVQQ-UHFFFAOYSA-N    		 [H]N=C(N)NC(=O)Cn1c(ccc1c2ccccc2Cl)c3ccc
    (cc3)Oc4ccc(cc4)C(=O)C; [H]/N=C(\N)/NC(=
    O)Cn1c(ccc1c2ccccc2Cl)c3ccc(cc3)Oc4ccc(c
    c4)C(=O)C; CC(=O)c1ccc(Oc2ccc(cc2)c3ccc(
    n3CC(=O)NC(N)=N)c4ccccc4Cl)cc1; O=C(NC(=
    [N@H])N)Cn2c(ccc2c1ccccc1Cl)c4ccc(Oc3ccc
    (C(=O)C)cc3)cc4    		 N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide
    3650
    311
    CHEMBL406572
    DB06992
    ZINC000024974654    		 4 C20 H23 F N2 O InChI=1S/C20H23FN2O/c1-14
    -8-9-15(12-16(14)21)17-6-
    4-7-18(22-17)19(24)23-11-
    5-10-20(2,3)13-23/h4,6-9,
    12H,5,10-11,13H2,1-3H3;
    SIDDLTBLAQYZIZ-UHFFFAOYSA-N    		 Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C3)(C)
    C; Cc1ccc(cc1F)c2cccc(n2)C(=O)N3CCCC(C)(
    C)C3; O=C(c2nc(c1ccc(c(F)c1)C)ccc2)N3CCC
    C(C)(C3)C    		 (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
    3651
    312
    DB02084    		 1 C25 H20 N4 O6 InChI=1S/C25H22N4O6/c1-35
    -20-5-3-2-4-14(20)16-8-13
    (15(25(33)34)11-21(30)31)
    9-17(22(16)32)24-28-18-7-
    6-12(23(26)27)10-19(18)29
    -24/h2-10,15,32H,11H2,1H3
    ,(H3,26,27)(H,28,29)(H,30
    ,31)(H,33,34)/p-2/t15-/m1
    /s1;
    HVNXYZZCSQONQC-OAHLLOKOSA-L    		 COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4
    n3)C(N)=[NH2+])[CH](CC([O-])=O)C([O-])=O
    ; [O-]C(=O)CC(C([O-])=O)c4cc(c2nc1cc(ccc
    1n2)\C(=[NH2+])N)c([O-])c(c3ccccc3OC)c4;
    COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc
    4n3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-];
    COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc(cc4
    n3)C(N)=[NH2+])[C@@H](CC([O-])=O)C([O-])
    =O; COc1ccccc1c2cc(cc(c2[O-])c3[nH]c4ccc
    (cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=
    O)[O-]    		 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'-METHOXY-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE;
    CRA_17312
    3652
    313    		 4 C4 H10 O2 S InChI=1S/C4H10O2S/c1-7(2)
    3-4(5)6/h7H,3H2,1-2H3,(H,
    5,6);
    GBHLSDCOGOHDJL-UHFFFAOYSA-N    		 O=C(O)CS(C)C; C[SH](C)CC(O)=O; CS(C)CC(=
    O)O    		 (dimethyl-lambda~4~-sulfanyl)acetic acid
    3653
    314
    CHEMBL255194
    ZINC000024975749    		 2 C36 H45 F2 N3 O3 InChI=1S/C36H45F2N3O3/c1-
    4-13-41(14-5-2)36(44)29-1
    6-24(3)15-28(22-29)35(43)
    40-33(21-27-18-30(37)23-3
    1(38)19-27)34(42)32-20-26
    (11-12-39-32)17-25-9-7-6-
    8-10-25/h6-10,15-16,18-19
    ,22-23,26,32-34,39,42H,4-
    5,11-14,17,20-21H2,1-3H3,
    (H,40,43)/t26-,32-,33+,34
    -/m1/s1;
    UKXYKYZOSFWZIM-FLQGXGFZSA-N    		 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc
    2cc(cc(c2)F)F)[C@@H]([C@H]3C[C@H](CCN3)C
    c4ccccc4)O)C; CCCN(CCC)C(=O)c1cc(C)cc(c1
    )C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C
    @H]3C[C@H](CCN3)Cc4ccccc4; O=C(N(CCC)CCC
    )c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(
    O)C4NCCC(Cc3ccccc3)C4; CCCN(CCC)C(=O)c1c
    c(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3CC(C
    CN3)Cc4ccccc4)O)C; CCCN(CCC)C(=O)c1cc(C)
    cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)
    [CH]3C[CH](CCN3)Cc4ccccc4    		 N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
    3654
    315
    DB06993    		 2 C20 H28 F2 N4 O4 S InChI=1S/C20H28F2N4O4S/c1
    -31(28,29)13-4-5-14(16(22
    )9-13)18-24-19(30-25-18)1
    5(8-11-2-3-11)17(23)20(27
    )26-7-6-12(21)10-26/h4-5,
    9,11-12,15,17-19,24-25H,2
    -3,6-8,10,23H2,1H3/t12-,1
    5-,17-,18+,19?/m0/s1;
    PTAHVQJZNFGPHN-WFWWEWPISA-N    		 CS(=O)(=O)c1ccc(c(c1)F)C2NC(ON2)C(CC3CC3
    )C(C(=O)N4CCC(C4)F)N; C[S](=O)(=O)c1ccc(
    [C@H]2NO[C@@H](N2)[C@@H](CC3CC3)[C@H](N)
    C(=O)N4CC[C@H](F)C4)c(F)c1; CS(=O)(=O)c1
    ccc(c(c1)F)C2NC(ON2)[C@@H](CC3CC3)[C@@H]
    (C(=O)N4CC[C@@H](C4)F)N; FC4CCN(C(=O)C(N
    )C(C2ONC(c1c(F)cc(cc1)S(=O)(=O)C)N2)CC3C
    C3)C4; C[S](=O)(=O)c1ccc([CH]2NO[CH](N2)
    [CH](CC3CC3)[CH](N)C(=O)N4CC[CH](F)C4)c(
    F)c1    		 (2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine
    3655
    316
    CHEMBL509210
    ZINC000024975929    		 2 C35 H42 F2 N4 O4 InChI=1S/C35H42F2N4O4/c1-
    4-12-40(13-5-2)34(44)27-1
    6-23(3)15-26(20-27)33(43)
    39-30(19-25-17-28(36)21-2
    9(37)18-25)32(42)31-35(45
    )41(14-11-38-31)22-24-9-7
    -6-8-10-24/h6-10,15-18,20
    -21,30-32,38,42H,4-5,11-1
    4,19,22H2,1-3H3,(H,39,43)
    /t30-,31-,32-/m0/s1;
    XKXGRRZAMDHVGR-CPCREDONSA-N    		 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](
    Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]3NCCN(Cc4c
    cccc4)C3=O; O=C(N(CCC)CCC)c1cc(cc(c1)C)C
    (=O)NC(Cc2cc(F)cc(F)c2)C(O)C4C(=O)N(Cc3c
    cccc3)CCN4; CCCN(CCC)C(=O)c1cc(cc(c1)C(=
    O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3C
    (=O)N(CCN3)Cc4ccccc4)O)C; CCCN(CCC)C(=O)
    c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)
    [CH](O)[CH]3NCCN(Cc4ccccc4)C3=O; CCCN(CC
    C)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)
    F)C(C3C(=O)N(CCN3)Cc4ccccc4)O)C    		 N'-[(1S,2S)-2-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
    3656
    317
    CHEMBL1185242
    DB06994
    ZINC000024971415    		 2 C21 H25 Cl F N3 O3 S InChI=1S/C21H25ClFN3O3S/c
    1-30(27,28)14-8-9-15(17(2
    2)11-14)20-25-21(29-26-20
    )16(10-12-6-7-12)19(24)18
    (23)13-4-2-3-5-13/h8-9,11
    -12,16,19H,2-7,10,24H2,1H
    3/t16-,19-/m0/s1;
    XCCSSVMRGIQMGF-LPHOPBHVSA-N    		 C[S](=O)(=O)c1ccc(c(Cl)c1)c2noc(n2)[CH](
    CC3CC3)[CH](N)C(F)=C4CCCC4; CS(=O)(=O)c1
    ccc(c(c1)Cl)c2nc(on2)C(CC3CC3)C(C(=C4CCC
    C4)F)N; CS(=O)(=O)c1ccc(c(c1)Cl)c2nc(on2
    )[C@@H](CC3CC3)[C@@H](C(=C4CCCC4)F)N; C[
    S](=O)(=O)c1ccc(c(Cl)c1)c2noc(n2)[C@@H](
    CC3CC3)[C@H](N)C(F)=C4CCCC4; F/C(=C1/CCC
    C1)C(N)C(c2nc(no2)c3c(Cl)cc(cc3)S(=O)(=O
    )C)CC4CC4    		 (2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
    3657
    318
    CHEMBL507651
    ZINC000024975881    		 2 C34 H40 F2 N4 O4 InChI=1S/C34H40F2N4O4/c1-
    4-11-39(12-5-2)33(43)26-1
    4-22(3)13-25(18-26)32(42)
    38-29(17-24-15-27(35)19-2
    8(36)16-24)31(41)30-34(44
    )40(21-37-30)20-23-9-7-6-
    8-10-23/h6-10,13-16,18-19
    ,29-31,37,41H,4-5,11-12,1
    7,20-21H2,1-3H3,(H,38,42)
    /t29-,30-,31-/m0/s1;
    HZWNNIVRFLRAQW-CHQNGUEUSA-N    		 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(c
    c(c2)F)F)C(C3C(=O)N(CN3)Cc4ccccc4)O)C; C
    CCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2
    cc(F)cc(F)c2)[CH](O)[CH]3NCN(Cc4ccccc4)C
    3=O; CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C
    @@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]3NCN(
    Cc4ccccc4)C3=O; O=C(N(CCC)CCC)c1cc(cc(c1
    )C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4C(=O)N(Cc
    3ccccc3)CN4)C; CCCN(CCC)C(=O)c1cc(cc(c1)
    C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H
    ]3C(=O)N(CN3)Cc4ccccc4)O)C    		 N'-[(1S,2S)-2-[(4S)-1-benzyl-5-oxoimidazolidin-4-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
    3658
    319
    CHEMBL527066
    DB06995
    ZINC000020148999    		 1 C20 H16 F2 N4 O3 InChI=1S/C20H16F2N4O3/c21
    -13-3-1-12(2-4-13)9-19(27
    )26-20(28)25-14-5-6-17(16
    (22)10-14)29-15-7-8-24-18
    (23)11-15/h1-8,10-11H,9H2
    ,(H2,23,24)(H2,25,26,27,2
    8);
    USBSTVPJNQLYEM-UHFFFAOYSA-N    		 Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc
    2F)ccn1; c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c
    2)F)Oc3ccnc(c3)N)F; Fc1ccc(cc1)CC(=O)NC(
    =O)Nc3ccc(Oc2ccnc(N)c2)c(F)c3    		 N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide
    3659
    31A
    ZINC000263621197    		 6 C21 H25 N3 O3 InChI=1S/C21H25N3O3/c1-26
    -17-6-4-5-15(13-17)14-20(
    22)24-21(25)18-7-2-3-8-19
    (18)27-16-9-11-23-12-10-1
    6/h2-8,13,16,23H,9-12,14H
    2,1H3,(H2,22,24,25);
    WTWXRFGIIFJWMN-UHFFFAOYSA-N    		 COc1cccc(c1)CC(=N)NC(=O)c2ccccc2OC3CCNCC
    3; COc1cccc(CC(=N)NC(=O)c2ccccc2OC3CCNCC
    3)c1; O=C(c2c(OC1CCNCC1)cccc2)NC(=[N@H])
    Cc3cccc(OC)c3; [H]/N=C(\Cc1cccc(c1)OC)/N
    C(=O)c2ccccc2OC3CCNCC3    		 N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide
    3660
    31B
    ZINC000230470536    		 6 C28 H39 N7 O15 P2 InChI=1S/C28H39N7O15P2/c1
    -28(2,22(39)26(40)31-9-8-
    17(36)30-10-11-46-27(41)1
    5-6-4-3-5-7-15)13-48-52(4
    4,45)50-51(42,43)47-12-16
    -19(37)20(38)21(49-16)25-
    34-18-23(29)32-14-33-24(1
    8)35-25/h3-7,14,16,19-22,
    37-39H,8-13H2,1-2H3,(H,30
    ,36)(H,31,40)(H,42,43)(H,
    44,45)(H3,29,32,33,34,35)
    /t16-,19+,20+,21-,22-/m0/
    s1;
    KLLSEACSJWFZEP-NKRQLCBBSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)c2
    [nH]c3c(n2)c(ncn3)N)O)O)C(C(=O)NCCC(=O)N
    CCOC(=O)c4ccccc4)O; CC(C)(CO[P](O)(=O)O[
    P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)c2[n
    H]c3ncnc(N)c3n2)[CH](O)C(=O)NCCC(=O)NCCO
    C(=O)c4ccccc4; CC(C)(CO[P](O)(=O)O[P](O)
    (=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1O)c2
    [nH]c3ncnc(N)c3n2)[C@@H](O)C(=O)NCCC(=O)
    NCCOC(=O)c4ccccc4; O=C(OCCNC(=O)CCNC(=O)
    C(O)C(C)(C)COP(=O)(OP(=O)(OCC3OC(c2nc1c(
    ncnc1n2)N)C(O)C3O)O)O)c4ccccc4; CC(C)(CO
    P(=O)(O)OP(=O)(O)OC[C@H]1[C@H]([C@H]([C@
    H](O1)c2[nH]c3c(n2)c(ncn3)N)O)O)[C@H](C(
    =O)NCCC(=O)NCCOC(=O)c4ccccc4)O    		 benzoyl-oxydephosphocoenzyme A;
    benzoyl-OdCoA
    3661
    31D
    CHEMBL4854082
    ZINC000001066582    		 2 C25 H24 N2 O4 InChI=1S/C25H24N2O4/c1-25
    (2,3)18-12-8-16(9-13-18)2
    2(28)27-21-7-5-4-6-20(21)
    23(29)26-19-14-10-17(11-1
    5-19)24(30)31/h4-15H,1-3H
    3,(H,26,29)(H,27,28)(H,30
    ,31);
    JNIQPWWGQWIPLQ-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccccc2C(=O)Nc3
    ccc(cc3)C(=O)O; CC(C)(C)c1ccc(cc1)C(=O)N
    c2ccccc2C(=O)Nc3ccc(cc3)C(O)=O; O=C(Nc2c
    cccc2C(=O)Nc1ccc(C(=O)O)cc1)c3ccc(cc3)C(
    C)(C)C    		 4-({2-[(4-tert-butylbenzoyl)amino]benzoyl}amino)benzoic acid
    3662
    31E
    ZINC000200522968    		 3 C6 H7 N O S InChI=1S/C6H7NOS/c9-5-7-4
    -6-2-1-3-8-6/h1-3,5H,4H2,
    (H,7,9);
    BDAKRWHGDWIWEU-UHFFFAOYSA-N    		 c1cc(oc1)C/N=C\S; SC=NCc1occc1; c1cc(oc1
    )CN=CS; S\C=N/Cc1occc1    		 (Z)-[(furan-2-ylmethyl)imino]methanethiol
    3663
    31F
    CHEMBL5277753
    ZINC000044978322    		 2 C14 H11 N3 O3 S InChI=1S/C14H11N3O3S/c15-
    21(19,20)10-7-5-9(6-8-10)
    13-16-12-4-2-1-3-11(12)14
    (18)17-13/h1-8H,(H2,15,19
    ,20)(H,16,17,18);
    OMUIDCNIRWVPSK-UHFFFAOYSA-N    		 O=S(=O)(N)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc
    3; N[S](=O)(=O)c1ccc(cc1)C2=Nc3ccccc3C(=
    O)N2; c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)S
    (=O)(=O)N    		 4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamide
    3664
    31G
    ZINC000230498366    		 1 C15 H14 N4 O4 S InChI=1S/C15H14N4O4S/c16-
    14-13-11(18-15(17)19-14)5
    -2-6-12(13)23-8-9-3-1-4-1
    0(7-9)24(20,21)22/h1-7H,8
    H2,(H,20,21,22)(H4,16,17,
    18,19);
    FEIMDUGCGJFTCE-UHFFFAOYSA-N    		 Nc1nc(N)c2c(OCc3cccc(c3)[S](O)(=O)=O)ccc
    c2n1; c1cc(cc(c1)S(=O)(=O)O)COc2cccc3c2c
    (nc(n3)N)N; O=S(=O)(O)c1cccc(c1)COc3c2c(
    nc(nc2N)N)ccc3    		 3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
    3665
    31H
    ZINC000098208369    		 0 C16 H24 N7 O8 P S InChI=1S/C16H24N7O8PS/c1-
    33-3-2-8(21-7-24)15(26)22
    -10-9(4-30-32(27,28)29)31
    -16(12(10)25)23-6-20-11-1
    3(17)18-5-19-14(11)23/h5-
    10,12,16,25H,2-4H2,1H3,(H
    ,21,24)(H,22,26)(H2,17,18
    ,19)(H2,27,28,29)/t8-,9+,
    10+,12+,16+/m0/s1;
    FMKRZAWRBRBXQE-GBPQWNHNSA-N    		 CSCC[CH](NC=O)C(=O)N[CH]1[CH](O)[CH](O[C
    H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23; CSCC[
    C@H](NC=O)C(=O)N[C@H]1[C@@H](O)[C@@H](O[
    C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23; O=
    P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3NC(
    =O)C(NC=O)CCSC; CSCCC(C(=O)NC1C(OC(C1O)n
    2cnc3c2ncnc3N)COP(=O)(O)O)NC=O; CSCC[C@@
    H](C(=O)N[C@@H]1[C@H](O[C@H]([C@@H]1O)n2
    cnc3c2ncnc3N)COP(=O)(O)O)NC=O    		 3'-deoxy-3'-[(N-formyl-L-methionyl)amino]adenosine 5'-(dihydrogen phosphate)
    3666
    31I
    ZINC000084706898    		 8 C27 H30 N6 O3 InChI=1S/C27H30N6O3/c1-16
    (2)24-21-8-6-5-7-19(21)15
    -31-33(24)23(34)10-9-18-1
    1-17(13-22(35-3)25(18)36-
    4)12-20-14-30-27(29)32-26
    (20)28/h5-11,13-16,24H,12
    H2,1-4H3,(H4,28,29,30,32)
    /b10-9+/t24-/m0/s1;
    QGKBSLZXGYTSQX-GTCGAKFVSA-N    		 COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc
    4ccccc4[C@@H]3C(C)C)c1OC; O=C(\C=C\c1cc(
    cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4
    C(C)C; CC(C)C1c2ccccc2C=NN1C(=O)C=Cc3cc(
    cc(c3OC)OC)Cc4cnc(nc4N)N; COc1cc(Cc2cnc(
    N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3C(C)
    C)c1OC; CC(C)[C@H]1c2ccccc2C=NN1C(=O)/C=
    C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N    		 (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(propan-2-yl)phthalazin-2(1H)-yl]prop-2-en -1-one;
    (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isopropylphthalazin-2(1H)-yl)prop-2-en-1-one
    3667
    31J
    ZINC000098208370    		 2 C17 H22 O6 InChI=1S/C17H22O6/c1-10-1
    2(5-6-22-8-7-20-3)17(19)2
    3-16-11(2)15(18)14(21-4)9
    -13(10)16/h9,18H,5-8H2,1-
    4H3;
    CREFVEORJKJSQY-UHFFFAOYSA-N    		 COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O; O
    =C2Oc1c(c(O)c(OC)cc1C(=C2CCOCCOC)C)C; Cc
    1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)O    		 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one
    3668
    31K
    ZINC000098208371    		 1 C17 H19 N O3 InChI=1S/C17H19NO3/c1-11-
    8-13(10-16(20-3)17(11)19)
    12-4-5-14-15(9-12)21-7-6-
    18(14)2/h4-5,8-10,19H,6-7
    H2,1-3H3;
    RZARGVUVKRIAGU-UHFFFAOYSA-N    		 Cc1cc(cc(c1O)OC)c2ccc3c(c2)OCCN3C; Oc3c(
    cc(c2ccc1c(OCCN1C)c2)cc3OC)C; COc1cc(cc(
    C)c1O)c2ccc3N(C)CCOc3c2    		 2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol
    3669
    31L
    ZINC000098208372    		 1 C18 H21 N O3 InChI=1S/C18H21NO3/c1-13-
    11-15(12-17(21-2)18(13)20
    )14-3-5-16(6-4-14)19-7-9-
    22-10-8-19/h3-6,11-12,20H
    ,7-10H2,1-2H3;
    LUWYUXWJRQRONA-UHFFFAOYSA-N    		 Cc1cc(cc(c1O)OC)c2ccc(cc2)N3CCOCC3; COc1
    cc(cc(C)c1O)c2ccc(cc2)N3CCOCC3; Oc1c(cc(
    cc1OC)c3ccc(N2CCOCC2)cc3)C    		 3-methoxy-5-methyl-4'-(morpholin-4-yl)biphenyl-4-ol
    3670
    31M
    ZINC000098208373    		 0 C24 H33 N8 O8 P S InChI=1S/C24H33N8O8PS/c1-
    42-8-7-14(25)22(34)30-15(
    9-13-5-3-2-4-6-13)23(35)3
    1-17-16(10-39-41(36,37)38
    )40-24(19(17)33)32-12-29-
    18-20(26)27-11-28-21(18)3
    2/h2-6,11-12,14-17,19,24,
    33H,7-10,25H2,1H3,(H,30,3
    4)(H,31,35)(H2,26,27,28)(
    H2,36,37,38)/t14-,15-,16+
    ,17+,19+,24+/m0/s1;
    DNXAWIQQLHCDHP-FWHNRVPHSA-N    		 CSCC[CH](N)C(=O)N[CH](Cc1ccccc1)C(=O)N[C
    H]2[CH](O)[CH](O[CH]2CO[P](O)(O)=O)n3cnc
    4c(N)ncnc34; CSCCC(C(=O)NC(Cc1ccccc1)C(=
    O)NC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)O
    )N; CSCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(
    =O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c
    3ncnc4N)COP(=O)(O)O)N; CSCC[C@H](N)C(=O)
    N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)[
    C@@H](O[C@@H]2CO[P](O)(O)=O)n3cnc4c(N)nc
    nc34; O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C
    (O)C4NC(=O)C(NC(=O)C(N)CCSC)Cc3ccccc3    		 3'-deoxy-3'-[(L-methionyl-L-phenylalanyl)amino]adenosine 5'-(dihydrogen phosphate)
    3671
    31N    		 1 C26 H28 F N5 O5 InChI=1S/C26H28FN5O5/c1-3
    5-22-5-3-18-23(32-22)16(1
    7(27)12-28-18)10-20(33)26
    -8-6-25(7-9-26,14-37-26)2
    9-11-15-2-4-19-24(30-15)3
    1-21(34)13-36-19/h2-5,12,
    20,29,33H,6-11,13-14H2,1H
    3,(H,30,31,34)/t20-,25-,2
    6-/m0/s1;
    JWCUKLIKGBNEKA-XZZVZQAVSA-N    		 COc1ccc2c(n1)c(c(cn2)F)C[C@@H](C34CCC(CC
    3)(CO4)NCc5ccc6c(n5)NC(=O)CO6)O; Fc2cnc1
    c(nc(OC)cc1)c2CC(O)C56OCC(NCc4nc3c(OCC(=
    O)N3)cc4)(CC5)CC6; COc1ccc2ncc(F)c(C[C@H
    ](O)C34CCC(CC3)(CO4)NCc5ccc6OCC(=O)Nc6n5
    )c2n1; COc1ccc2c(n1)c(c(cn2)F)CC(C34CCC(
    CC3)(CO4)NCc5ccc6c(n5)NC(=O)CO6)O; COc1c
    cc2ncc(F)c(C[CH](O)C34CCC(CC3)(CO4)NCc5c
    cc6OCC(=O)Nc6n5)c2n1    		 6-[({(1r,4S)-1-[(1S)-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]oct-4-yl}amino)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
    3672
    31O
    CHEMBL3769729
    ZINC000219042911    		 2 C22 H21 Cl N4 O3 InChI=1S/C22H21ClN4O3/c1-
    12(22(28)30-4)19-21-26-25
    -13(2)27(21)18-10-9-16(29
    -3)11-17(18)20(24-19)14-5
    -7-15(23)8-6-14/h5-12,19H
    ,1-4H3/t12-,19+/m1/s1;
    FENXDXHDXYVGRJ-BLVKFPJESA-N    		 Cc1nnc2n1-c3ccc(cc3C(=NC2C(C)C(=O)OC)c4c
    cc(cc4)Cl)OC; COC(=O)[CH](C)[CH]1N=C(c2c
    cc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14; Cc1nn
    c2n1-c3ccc(cc3C(=N[C@H]2[C@@H](C)C(=O)OC
    )c4ccc(cc4)Cl)OC; O=C(OC)C(C)C3N=C(c1c(c
    cc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4; COC(=
    O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(O
    C)ccc3n4c(C)nnc14    		 methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
    3673
    31P
    CHEMBL3770568
    ZINC000117364547    		 2 C23 H23 Cl N4 O3 InChI=1S/C23H23ClN4O3/c1-
    5-17(23(29)31-4)21-22-27-
    26-13(2)28(22)19-11-10-16
    (30-3)12-18(19)20(25-21)1
    4-6-8-15(24)9-7-14/h6-12,
    17,21H,5H2,1-4H3/t17-,21+
    /m1/s1;
    WGMDCNPABCIZCD-UTKZUKDTSA-N    		 CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)
    ccc3n4c(C)nnc14)C(=O)OC; CCC(C1c2nnc(n2-
    c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC
    ; CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)c
    cc3n4c(C)nnc14)C(=O)OC; O=C(OC)C(CC)C3N=
    C(c1c(ccc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4
    ; CC[C@H]([C@H]1c2nnc(n2-c3ccc(cc3C(=N1)
    c4ccc(cc4)Cl)OC)C)C(=O)OC    		 methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
    3674
    31Q    		 0 C10 H11 Hg N O4 S InChI=1S/C7H5O2.C3H7NO2S.
    Hg/c8-7(9)6-4-2-1-3-5-6;4
    -2(1-7)3(5)6;/h2-5H,(H,8,
    9);2,7H,1,4H2,(H,5,6);/q;
    ;+1/p-1/t;2-;/m.0./s1;
    YZXURPRJXJLGTJ-TYOUJGAFSA-M    		 c1cc(ccc1C(=O)O)[Hg]SCC(C(=O)O)N; c1cc(c
    cc1C(=O)O)[Hg]SC[C@@H](C(=O)O)N; N[C@@H]
    (CS[Hg]c1ccc(cc1)C(O)=O)C(O)=O; N[CH](CS
    [Hg]c1ccc(cc1)C(O)=O)C(O)=O; O=C(O)C(N)C
    S[Hg]c1ccc(C(=O)O)cc1    		 (4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury
    3675
    31R
    ZINC000032634049    		 2 C18 H14 O5 InChI=1S/C18H14O5/c19-15-
    10-16-14(8-12(15)6-7-17(2
    0)21)13(9-18(22)23-16)11-
    4-2-1-3-5-11/h1-5,8-10,19
    H,6-7H2,(H,20,21);
    ANHFSWPHLAPWBN-UHFFFAOYSA-N    		 OC(=O)CCc1cc2c(OC(=O)C=C2c3ccccc3)cc1O;
    c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC(=O
    )O; O=C(O)CCc2c(O)cc1OC(=O)C=C(c1c2)c3cc
    ccc3    		 3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid
    3676
    31S
    ZINC000098208375    		 1 C23 H19 Cl O2 InChI=1S/C23H19ClO2/c24-2
    2-14-7-17(8-15-22)6-9-21(
    16-23(25)26)20-12-10-19(1
    1-13-20)18-4-2-1-3-5-18/h
    1-5,7-8,10-16H,6,9H2,(H,2
    5,26)/b21-16-;
    KXEKGLNMBLODQT-PGMHBOJBSA-N    		 OC(=O)C=C(CCc1ccc(Cl)cc1)c2ccc(cc2)c3ccc
    cc3; c1ccc(cc1)c2ccc(cc2)C(=CC(=O)O)CCc3
    ccc(cc3)Cl; c1ccc(cc1)c2ccc(cc2)/C(=C\C(
    =O)O)/CCc3ccc(cc3)Cl; OC(=O)\C=C(\CCc1cc
    c(Cl)cc1)c2ccc(cc2)c3ccccc3; Clc1ccc(cc1
    )CCC(\c3ccc(c2ccccc2)cc3)=C\C(=O)O    		 (2Z)-3-(biphenyl-4-yl)-5-(4-chlorophenyl)pent-2-enoic acid;
    PS315
    3677
    31T
    ZINC000098208376    		 2 C21 H16 N2 O5 InChI=1S/C21H16N2O5/c24-1
    7-11-19-16(15(10-20(26)28
    -19)12-4-2-1-3-5-12)8-13(
    17)6-7-14-9-18(25)21(27)2
    3-22-14/h1-5,8-11,24H,6-7
    H2,(H,22,25)(H,23,27);
    JQQXLUHIJYPVLR-UHFFFAOYSA-N    		 c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC4=N
    NC(=O)C(=C4)O; OC1=CC(=NNC1=O)CCc2cc3c(O
    C(=O)C=C3c4ccccc4)cc2O; O=C1C(O)=CC(=NN1
    )CCc3c(O)cc2OC(=O)C=C(c2c3)c4ccccc4    		 4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one
    3678
    31U
    CHEMBL1230016
    DB06996
    ZINC000039034766    		 1 C19 H29 N5 O2 InChI=1S/C19H29N5O2/c1-12
    (2)10-15(20)19(26)24-9-3-
    4-16(24)18(25)23-11-13-5-
    7-14(8-6-13)17(21)22/h5-8
    ,12,15-16H,3-4,9-11,20H2,
    1-2H3,(H3,21,22)(H,23,25)
    /t15-,16+/m1/s1;
    XFNMDMGNNKIXBT-CVEARBPZSA-N    		 CC(C)CC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=
    N)N)N; [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2
    CCCN2C(=O)[C@@H](CC(C)C)N)\N; CC(C)C[C@@
    H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(
    N)=N; O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=
    O)C(N)CC(C)C)CCC2; CC(C)C[CH](N)C(=O)N1C
    CC[CH]1C(=O)NCc2ccc(cc2)C(N)=N    		 D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
    3679
    31V
    CHEMBL3298266    		 1 C27 H26 N8 O2 InChI=1S/C27H26N8O2/c1-18
    -14-33(17-28-18)24-11-10-
    20(12-25(24)37-2)23-15-34
    (32-30-23)16-27(36)29-26-
    13-22(19-8-9-19)31-35(26)
    21-6-4-3-5-7-21/h3-7,10-1
    5,17,19H,8-9,16H2,1-2H3,(
    H,29,36);
    FQGDIYVVDKJSNC-UHFFFAOYSA-N    		 COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)Nc4cc(n
    n4c5ccccc5)C6CC6)nn3; O=C(Nc2cc(nn2c1ccc
    cc1)C3CC3)Cn6nnc(c5ccc(n4cc(nc4)C)c(OC)c
    5)c6; Cc1cn(cn1)c2ccc(cc2OC)c3cn(nn3)CC(
    =O)Nc4cc(nn4c5ccccc5)C6CC6    		 N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide
    3680
    31W
    CHEMBL3298269
    ZINC000098208378    		 1 C21 H18 F3 N3 O2 S InChI=1S/C21H18F3N3O2S/c2
    2-21(23,24)29-18-8-4-16(5
    -9-18)26-20(28)27(17-6-7-
    17)13-14-2-1-3-15(12-14)1
    9-25-10-11-30-19/h1-5,8-1
    2,17H,6-7,13H2,(H,26,28);
    VXBUABPTAFKXED-UHFFFAOYSA-N    		 c1cc(cc(c1)c2nccs2)CN(C3CC3)C(=O)Nc4ccc(
    cc4)OC(F)(F)F; FC(F)(F)Oc1ccc(cc1)NC(=O)
    N(C2CC2)Cc3cccc(c3)c4nccs4; FC(F)(F)Oc1c
    cc(NC(=O)N(Cc2cccc(c2)c3sccn3)C4CC4)cc1    		 1-cyclopropyl-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trifluoromethoxy)phenyl]urea
    3681
    31X
    CHEMBL3298162
    ZINC000098208379    		 1 C27 H18 N4 O3 InChI=1S/C27H18N4O3/c32-2
    7(33)23-15-21-22(31(23)16
    -24-29-26(34-30-24)18-8-2
    -1-3-9-18)13-14-28-25(21)
    20-12-6-10-17-7-4-5-11-19
    (17)20/h1-15H,16H2,(H,32,
    33);
    BUVASZPZZZNEAY-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc(no2)Cn3c4ccnc(c4cc3C(=O)O
    )c5cccc6c5cccc6; O=C(O)c1cc6c(n1Cc2nc(on
    2)c3ccccc3)ccnc6c5c4ccccc4ccc5; OC(=O)c1
    cc2c(ccnc2c3cccc4ccccc34)n1Cc5noc(n5)c6c
    cccc6    		 4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
    3682
    31Y
    CHEMBL3298264
    ZINC000098208380    		 1 C23 H23 N7 O InChI=1S/C23H23N7O/c1-2-1
    7(14-24-9-1)15-25-21-8-7-
    20-22(29-21)23(27-16-26-2
    0)28-18-3-5-19(6-4-18)30-
    10-12-31-13-11-30/h1-9,14
    ,16H,10-13,15H2,(H,25,29)
    (H,26,27,28);
    DCLOYUQZPOKYDM-UHFFFAOYSA-N    		 c1cc(cnc1)CNc2ccc3c(n2)c(ncn3)Nc4ccc(cc4
    )N5CCOCC5; C1CN(CCO1)c2ccc(Nc3ncnc4ccc(N
    Cc5cccnc5)nc34)cc2; n1cccc(c1)CNc5nc2c(n
    cnc2Nc4ccc(N3CCOCC3)cc4)cc5    		 N~4~-[4-(morpholin-4-yl)phenyl]-N~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine
    3683
    31Z
    CHEMBL3297962
    ZINC000098208381    		 2 C24 H23 Cl F N3 O5 InChI=1S/C24H23ClFN3O5/c1
    -14-11-29(24(33)27-22(14)
    30)17-5-3-9-28(13-17)12-1
    5-7-8-19(23(31)32)21(20(1
    5)26)34-18-6-2-4-16(25)10
    -18/h2,4,6-8,10-11,17H,3,
    5,9,12-13H2,1H3,(H,31,32)
    (H,27,30,33)/t17-/m0/s1;
    CFELMOUQZGRYTG-KRWDZBQOSA-N    		 CC1=CN([C@H]2CCCN(C2)Cc3ccc(C(O)=O)c(Oc4
    cccc(Cl)c4)c3F)C(=O)NC1=O; CC1=CN(C(=O)N
    C1=O)[C@H]2CCCN(C2)Cc3ccc(c(c3F)Oc4cccc(
    c4)Cl)C(=O)O; CC1=CN(C(=O)NC1=O)C2CCCN(C
    2)Cc3ccc(c(c3F)Oc4cccc(c4)Cl)C(=O)O; CC1
    =CN([CH]2CCCN(C2)Cc3ccc(C(O)=O)c(Oc4cccc
    (Cl)c4)c3F)C(=O)NC1=O; O=C(O)c2ccc(c(F)c
    2Oc1cccc(Cl)c1)CN4CCCC(N3C=C(C(=O)NC3=O)
    C)C4    		 2-(3-chlorophenoxy)-3-fluoro-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid
    3684
    320
    CHEMBL503090
    DB06997
    ZINC000016052749    		 1 C22 H16 F2 N4 O3 InChI=1S/C22H16F2N4O3/c23
    -14-3-1-13(2-4-14)11-20(2
    9)28-22(30)27-15-5-6-19(1
    7(24)12-15)31-18-8-10-26-
    21-16(18)7-9-25-21/h1-10,
    12H,11H2,(H,25,26)(H2,27,
    28,29,30);
    BMPOCDJEXAXXEZ-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3cc
    nc4c3cc[nH]4)F; Fc1ccc(cc1)CC(=O)NC(=O)N
    c4ccc(Oc2ccnc3c2ccn3)c(F)c4; Fc1ccc(CC(=
    O)NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)
    cc1    		 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
    3685
    321
    ZINC000043194715    		 2 C22 H24 N4 O6 S3 InChI=1S/C22H24N4O6S3/c1-
    13(2)8-9-26-22(28)19(21(2
    7)20(24-26)17-5-4-10-33-1
    7)16-12-35(31,32)18-11-14
    (25-34(3,29)30)6-7-15(18)
    23-16/h4-7,10-11,13,25,27
    H,8-9,12H2,1-3H3;
    KLPXSYJOJCQFSY-UHFFFAOYSA-N    		 CC(C)CCN1N=C(C(=C(C2=Nc3ccc(N[S](C)(=O)=
    O)cc3[S](=O)(=O)C2)C1=O)O)c4sccc4; O=S(=
    O)(Nc3ccc4N=C(C1=C(O)C(=NN(C1=O)CCC(C)C)
    c2sccc2)CS(=O)(=O)c4c3)C; CC(C)CCN1C(=O)
    C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(
    =O)C3)NS(=O)(=O)C    		 N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,4-benzothiazin-7-yl}methanesulfonamide
    3686
    322
    DB06998
    ZINC000053683767    		 2 C14 H13 Br2 N O5 S2 InChI=1S/C14H13Br2NO5S2/c
    1-2-22-7-3-6(10(15)11(16)
    12(7)20)4-8-13(21)17(5-9(
    18)19)14(23)24-8/h3,8,20H
    ,2,4-5H2,1H3,(H,18,19)/t8
    -/m1/s1;
    ABQHPGHMYXJJIV-MRVPVSSYSA-N    		 CCOc1cc(c(c(c1O)Br)Br)C[C@@H]2C(=O)N(C(=
    S)S2)CC(=O)O; O=C(O)CN1C(=O)C(SC1=S)Cc2c
    c(OCC)c(O)c(Br)c2Br; CCOc1cc(C[CH]2SC(=S
    )N(CC(O)=O)C2=O)c(Br)c(Br)c1O; CCOc1cc(C
    [C@H]2SC(=S)N(CC(O)=O)C2=O)c(Br)c(Br)c1O
    ; CCOc1cc(c(c(c1O)Br)Br)CC2C(=O)N(C(=S)S
    2)CC(=O)O    		 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
    3687
    323    		 2 C25 H22 N2 O4 InChI=1S/C25H22N2O4/c1-26
    (2)16-6-9-19-22(12-16)31-
    23-13-17(27(3)4)7-10-20(2
    3)24(19)18-8-5-15(14-28)1
    1-21(18)25(29)30/h5-14H,1
    -4H3;
    ZFGLYCCNMJCDCP-UHFFFAOYSA-N    		 [O-]C(=O)c4cc(C=O)ccc4C=1c3c(OC=2C=1C=C/
    C(=[N+](/C)C)C=2)cc(cc3)N(C)C; CN(C)c1cc
    c2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc
    4C(=O)[O-])C=O; CN(C)c1ccc2c(OC3=CC(C=CC
    3=C2c4ccc(C=O)cc4C([O-])=O)=[N+](C)C)c1    		 2-[3,6-bis(dimethylamino)xanthen-9-yl]-5-methanoyl-benzoate;
    5-Carboxy-N,N'-tetramethyl rhodamine
    3688
    324
    CHEMBL1230020
    DB06999
    ZINC000039059267    		 4 C17 H14 Cl F2 N3 O3 S InChI=1S/C17H14ClF2N3O3S/
    c1-2-5-27(25,26)23-13-4-3
    -12(19)14(15(13)20)16(24)
    11-8-22-17-10(11)6-9(18)7
    -21-17/h3-4,6-8,23H,2,5H2
    ,1H3,(H,21,22);
    YZDJQTHVDDOVHR-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(Cl)cn
    c2nc3)CCC; CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O
    )c2c[nH]c3c2cc(cn3)Cl)F; CCC[S](=O)(=O)N
    c1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23    		 N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
    3689
    325
    DB07000    		 1 C21 H16 F2 N4 O3 S InChI=1S/C21H16F2N4O3S/c1
    -2-31(29,30)27-17-6-5-16(
    22)18(19(17)23)20(28)15-1
    1-26-21-14(15)8-13(10-25-
    21)12-4-3-7-24-9-12/h3-11
    ,27H,2H2,1H3,(H,25,26);
    ILXJWLWSYAWJKZ-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]
    c3ncc(cc23)c4cccnc4; O=S(=O)(Nc1ccc(F)c(
    c1F)C(=O)c3c2cc(cnc2nc3)c4cccnc4)CC; CCS
    (=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(
    cn3)c4cccnc4)F    		 N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide;
    PLX3203
    3690
    326
    DB03442
    ZINC000004261853    		 4 C18 H16 N4 O9 S2 InChI=1S/C18H16N4O9S2/c1-
    9-7-11(32(26,27)28)4-6-15
    (9)22-17(23)16(10(2)21-22
    )20-19-14-8-12(33(29,30)3
    1)3-5-13(14)18(24)25/h3-8
    ,23H,1-2H3,(H,24,25)(H,26
    ,27,28)(H,29,30,31)/b20-1
    9+;
    NOQURKNIKJDEPW-FMQUCBEESA-N    		 Cc1cc(ccc1n2c(c(c(n2)C)N=Nc3cc(ccc3C(=O)
    O)S(=O)(=O)O)O)S(=O)(=O)O; Cc1cc(ccc1n2c
    (c(c(n2)C)/N=N/c3cc(ccc3C(=O)O)S(=O)(=O)
    O)O)S(=O)(=O)O; Cc1cc(ccc1n2nc(C)c(N=Nc3
    cc(ccc3C(O)=O)[S](O)(=O)=O)c2O)[S](O)(=O
    )=O; O=S(=O)(O)c3cc(/N=N/c2c(nn(c1c(cc(c
    c1)S(=O)(=O)O)C)c2O)C)c(C(=O)O)cc3    		 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID;
    2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PYRAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID
    3691
    327
    CHEMBL1230023
    DB07001
    ZINC000039187988    		 2 C10 H14 N2 O S InChI=1S/C10H14N2OS/c1-2-
    3-7-6-13-8-4-5-14-9(8)10(
    11)12-7/h4-5,7H,2-3,6H2,1
    H3,(H2,11,12)/t7-/m0/s1;
    JIIBOYBTIWHZFJ-ZETCQYMHSA-N    		 [H]/N=C/1\c2c(ccs2)OC[C@@H](N1)CCC; CCC[
    C@H]1COc2ccsc2C(=N)N1; O1c2ccsc2C(=[N@H]
    )NC(C1)CCC; CCC[CH]1COc2ccsc2C(=N)N1; [H
    ]N=C1c2c(ccs2)OCC(N1)CCC    		 (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine
    3692
    328
    CHEMBL114500
    DB07002
    ZINC000003820258    		 2 C19 H20 N4 O2 InChI=1S/C19H20N4O2/c1-25
    -17-6-9-21-18(12-17)22-16
    -7-10-23(11-8-16)19(24)15
    -4-2-14(13-20)3-5-15/h2-6
    ,9,12,16H,7-8,10-11H2,1H3
    ,(H,21,22);
    SZUVGMCKKLJAFX-UHFFFAOYSA-N    		 COc1ccnc(c1)NC2CCN(CC2)C(=O)c3ccc(cc3)C#
    N; O=C(c1ccc(C#N)cc1)N3CCC(Nc2nccc(OC)c2
    )CC3; COc1ccnc(NC2CCN(CC2)C(=O)c3ccc(cc3
    )C#N)c1    		 4-({4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl}carbonyl)benzonitrile
    3693
    329
    CHEMBL1221702
    DB07003
    ZINC000000026310    		 2 C8 H10 N2 O S InChI=1S/C8H10N2OS/c1-5-4
    -10-8(9)7-6(11-5)2-3-12-7
    /h2-3,5H,4H2,1H3,(H2,9,10
    )/t5-/m0/s1;
    TUOXPJFCQDMQOX-YFKPBYRVSA-N    		 CC1CN=C(c2c(ccs2)O1)N; N1=C(N)c2sccc2OC(
    C1)C; C[C@H]1CN=C(c2c(ccs2)O1)N; C[C@H]1
    CN=C(N)c2sccc2O1; C[CH]1CN=C(N)c2sccc2O1    		 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
    3694
    32A
    DB07004
    ZINC000004364330    		 1 C13 H17 N3 O2 S InChI=1S/C13H17N3O2S/c1-3
    -4-5-6-7-10-8-9-11(18-10)
    12(17)15-16-13(19)14-2/h8
    -9H,3-5H2,1-2H3,(H,15,17)
    (H2,14,16,19);
    CUKZXTKQBXLMDO-UHFFFAOYSA-N    		 CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC; O=C(c1oc
    (C#CCCCC)cc1)NNC(=S)NC; CCCCC#Cc1oc(cc1)
    C(=O)NNC(=S)NC    		 2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide
    3695
    32B
    CHEMBL3297963
    ZINC000098208382    		 2 C27 H30 Cl N3 O6 InChI=1S/C27H30ClN3O6/c1-
    4-22(30-12-6-8-18(15-30)3
    1-14-16(2)25(32)29-27(31)
    35)20-10-11-21(26(33)34)2
    4(23(20)36-3)37-19-9-5-7-
    17(28)13-19/h5,7,9-11,13-
    14,18,22H,4,6,8,12,15H2,1
    -3H3,(H,33,34)(H,29,32,35
    )/t18-,22+/m0/s1;
    LWVFVEIAPUMILP-PGRDOPGGSA-N    		 O=C(O)c2ccc(c(OC)c2Oc1cccc(Cl)c1)C(N4CCC
    C(N3C=C(C(=O)NC3=O)C)C4)CC; CCC(c1ccc(c(
    c1OC)Oc2cccc(c2)Cl)C(=O)O)N3CCCC(C3)N4C=
    C(C(=O)NC4=O)C; CC[CH](N1CCC[CH](C1)N2C=
    C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl
    )c4)c3OC; CC[C@H](c1ccc(c(c1OC)Oc2cccc(c
    2)Cl)C(=O)O)N3CCC[C@@H](C3)N4C=C(C(=O)NC
    4=O)C; CC[C@@H](N1CCC[C@@H](C1)N2C=C(C)C
    (=O)NC2=O)c3ccc(C(O)=O)c(Oc4cccc(Cl)c4)c
    3OC    		 2-(3-chlorophenoxy)-3-methoxy-4-{(1R)-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]propyl}benzoic acid
    3696
    32C
    CHEMBL3298205
    ZINC000098208383    		 2 C28 H31 Cl F N3 O5 InChI=1S/C28H31ClFN3O5/c1
    -16(2)12-23(32-11-5-7-19(
    15-32)33-14-17(3)26(34)31
    -28(33)37)21-9-10-22(27(3
    5)36)25(24(21)30)38-20-8-
    4-6-18(29)13-20/h4,6,8-10
    ,13-14,16,19,23H,5,7,11-1
    2,15H2,1-3H3,(H,35,36)(H,
    31,34,37)/t19-,23+/m0/s1;
    IYCZAWHAUDFBFO-WMZHIEFXSA-N    		 CC1=CN(C(=O)NC1=O)C2CCCN(C2)C(CC(C)C)c3c
    cc(c(c3F)Oc4cccc(c4)Cl)C(=O)O; CC(C)C[CH
    ](N1CCC[CH](C1)N2C=C(C)C(=O)NC2=O)c3ccc(
    C(O)=O)c(Oc4cccc(Cl)c4)c3F; CC1=CN(C(=O)
    NC1=O)[C@H]2CCCN(C2)[C@H](CC(C)C)c3ccc(c
    (c3F)Oc4cccc(c4)Cl)C(=O)O; O=C(O)c2ccc(c
    (F)c2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)N
    C3=O)C)C4)CC(C)C; CC(C)C[C@@H](N1CCC[C@@
    H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(O)=O)c(
    Oc4cccc(Cl)c4)c3F    		 2-(3-chlorophenoxy)-3-fluoro-4-{(1R)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
    3697
    32D
    CHEMBL2177913
    DB12368
    ZINC000068205977    		 1 C24 H16 F3 N5 InChI=1S/C24H16F3N5/c25-1
    9-6-2-5-18-21(19)23(28)32
    -24(18,17-7-8-31-20(10-17
    )22(26)27)16-4-1-3-14(9-1
    6)15-11-29-13-30-12-15/h1
    -13,22H,(H2,28,32)/t24-/m
    0/s1;
    MRXBCEQZNKUUIP-DEOSSOPVSA-N    		 c1cc(cc(c1)[C@@]2(c3cccc(c3C(=N2)N)F)c4c
    cnc(c4)C(F)F)c5cncnc5; c1cc(cc(c1)C2(c3c
    ccc(c3C(=N2)N)F)c4ccnc(c4)C(F)F)c5cncnc5
    ; NC1=N[C](c2cccc(c2)c3cncnc3)(c4ccnc(c4
    )C(F)F)c5cccc(F)c15; FC(F)c1nccc(c1)C3(N
    =C(c2c(F)cccc23)N)c5cccc(c4cncnc4)c5; NC
    1=N[C@@](c2cccc(c2)c3cncnc3)(c4ccnc(c4)C
    (F)F)c5cccc(F)c15    		 (1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5-ylphenyl)-1H-isoindol-3-amine
    3698
    32E
    CHEMBL3298206
    ZINC000098208384    		 2 C28 H31 Cl F N3 O5 InChI=1S/C28H31ClFN3O5/c1
    -16(2)12-23(32-11-5-7-19(
    15-32)33-14-17(3)26(34)31
    -28(33)37)21-9-10-22(27(3
    5)36)25(24(21)30)38-20-8-
    4-6-18(29)13-20/h4,6,8-10
    ,13-14,16,19,23H,5,7,11-1
    2,15H2,1-3H3,(H,35,36)(H,
    31,34,37)/t19-,23-/m0/s1;
    IYCZAWHAUDFBFO-CVDCTZTESA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)[C@@H](C
    C(C)C)c3ccc(c(c3F)Oc4cccc(c4)Cl)C(=O)O;
    CC1=CN(C(=O)NC1=O)C2CCCN(C2)C(CC(C)C)c3c
    cc(c(c3F)Oc4cccc(c4)Cl)C(=O)O; CC(C)C[CH
    ](N1CCC[CH](C1)N2C=C(C)C(=O)NC2=O)c3ccc(
    C(O)=O)c(Oc4cccc(Cl)c4)c3F; CC(C)C[C@H](
    N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(
    C(O)=O)c(Oc4cccc(Cl)c4)c3F; O=C(O)c2ccc(
    c(F)c2Oc1cccc(Cl)c1)C(N4CCCC(N3C=C(C(=O)
    NC3=O)C)C4)CC(C)C    		 2-(3-chlorophenoxy)-3-fluoro-4-{(1S)-3-methyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
    3699
    32F    		 2 C16 H12 N2 O4 InChI=1S/C16H12N2O4/c19-1
    4(20)9-22-11-7-5-10(6-8-1
    1)15-17-13-4-2-1-3-12(13)
    16(21)18-15/h1-8H,9H2,(H,
    19,20)(H,17,18,21);
    NQBPCQCEUSKHLK-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)OCC(=O)
    O; O=C(O)COc3ccc(C2=Nc1c(cccc1)C(=O)N2)c
    c3; OC(=O)COc1ccc(cc1)C2=Nc3ccccc3C(=O)N
    2    		 2-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenoxy]ethanoic acid
    3700
    32G
    CHEMBL3701289
    ZINC000095920656    		 1 C21 H30 N10 O S InChI=1S/C21H30N10OS/c22-
    19-18-20(24-12-23-19)30(1
    3-25-18)8-4-5-9-31-10-14(
    28-29-31)6-2-1-3-7-16-17-
    15(11-33-16)26-21(32)27-1
    7/h10,12-13,15-17H,1-9,11
    H2,(H2,22,23,24)(H2,26,27
    ,32)/t15-,16-,17-/m0/s1;
    GCOZLSRXMOWRSO-ULQDDVLXSA-N    		 c1c(nnn1CCCCn2cnc3c2ncnc3N)CCCCCC4C5C(CS
    4)NC(=O)N5; c1c(nnn1CCCCn2cnc3c2ncnc3N)C
    CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5; Nc1
    ncnc2n(CCCCn3cc(CCCCC[CH]4SC[CH]5NC(=O)N
    [CH]45)nn3)cnc12; O=C1NC2C(SCC2N1)CCCCCc
    3nnn(c3)CCCCn4c5ncnc(N)c5nc4; Nc1ncnc2n(
    CCCCn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@
    H]45)nn3)cnc12    		 (3aS,4S,6aR)-4-(5-{1-[4-(6-amino-9H-purin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
    3701
    32H
    ZINC000098208385    		 2 C14 H6 Br2 N2 O2 S InChI=1S/C14H6Br2N2O2S/c1
    5-7-3-1-6(2-4-7)9-10-11(1
    9)8(5-17)13(20)18-14(10)2
    1-12(9)16/h1-4H,(H2,18,19
    ,20);
    BLJQBTCHXOTSEZ-UHFFFAOYSA-N    		 OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c
    12; c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#
    N)Br; Brc3ccc(c1c2C(O)=C(C#N)C(=O)Nc2sc1
    Br)cc3    		 2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile;
    Br2-A769662core
    3702
    32I
    CHEMBL4206764    		 2 C18 H25 N9 O3 InChI=1S/C18H25N9O3/c1-29
    -16-10(9-22-18(26-16)30-2
    )11-14(27-7-5-3-4-6-8-27)
    24-13(19)12(23-11)15(28)2
    5-17(20)21/h9H,3-8H2,1-2H
    3,(H2,19,24)(H4,20,21,25,
    28);
    GYTXWTOJZQGKDP-UHFFFAOYSA-N    		 [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2O
    C)OC)N3CCCCCC3)N; COc1ncc(c(OC)n1)c2nc(c
    (N)nc2N3CCCCCC3)C(=O)NC(N)=N; COc1c(cnc(
    n1)OC)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCC
    C3    		 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
    3703
    32J
    CHEMBL3957427
    ZINC000036424742    		 2 C20 H11 Cl N2 O3 S InChI=1S/C20H11ClN2O3S/c2
    1-18-15(16-17(25)13(9-22)
    19(26)23-20(16)27-18)11-7
    -5-10(6-8-11)12-3-1-2-4-1
    4(12)24/h1-8,24H,(H2,23,2
    5,26);
    JGMADXMPAZATOC-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccc(cc2)c3c4c(sc3Cl)NC(=O)C
    (=C4O)C#N)O; N#CC4=C(O)c1c(sc(Cl)c1c3ccc
    (c2ccccc2O)cc3)NC4=O; Oc1ccccc1c2ccc(cc2
    )c3c(Cl)sc4NC(=O)C(=C(O)c34)C#N    		 2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile;
    Cl-A769662
    3704
    32K
    CHEMBL3297776
    ZINC000098208386    		 2 C25 H26 Cl N3 O6 InChI=1S/C25H26ClN3O6/c1-
    15-12-29(25(33)27-23(15)3
    0)18-6-4-10-28(14-18)13-1
    6-8-9-20(24(31)32)22(21(1
    6)34-2)35-19-7-3-5-17(26)
    11-19/h3,5,7-9,11-12,18H,
    4,6,10,13-14H2,1-2H3,(H,3
    1,32)(H,27,30,33)/t18-/m0
    /s1;
    ZKCQEFJHWRKVMG-SFHVURJKSA-N    		 CC1=CN(C(=O)NC1=O)C2CCCN(C2)Cc3ccc(c(c3O
    C)Oc4cccc(c4)Cl)C(=O)O; CC1=CN(C(=O)NC1=
    O)[C@H]2CCCN(C2)Cc3ccc(c(c3OC)Oc4cccc(c4
    )Cl)C(=O)O; COc1c(CN2CCC[C@@H](C2)N3C=C(
    C)C(=O)NC3=O)ccc(C(O)=O)c1Oc4cccc(Cl)c4;
    O=C(O)c2ccc(c(OC)c2Oc1cccc(Cl)c1)CN4CCC
    C(N3C=C(C(=O)NC3=O)C)C4; COc1c(CN2CCC[CH
    ](C2)N3C=C(C)C(=O)NC3=O)ccc(C(O)=O)c1Oc4
    cccc(Cl)c4    		 2-(3-chlorophenoxy)-3-methoxy-4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]methyl}benzoic acid
    3705
    32L
    ZINC000034319217    		 0 C10 H21 N O3 InChI=1S/C10H21NO3/c1-4-1
    4-10(13)6-9(12)8(11)5-7(2
    )3/h7-9,12H,4-6,11H2,1-3H
    3/t8-,9-/m0/s1;
    WHQQUBMCFYWHIS-IUCAKERBSA-N    		 CCOC(=O)C[C@@H]([C@H](CC(C)C)N)O; CCOC(=
    O)CC(C(CC(C)C)N)O; O=C(OCC)CC(O)C(N)CC(C
    )C; CCOC(=O)C[CH](O)[CH](N)CC(C)C; CCOC(
    =O)C[C@H](O)[C@@H](N)CC(C)C    		 ethyl (3S,4S)-4-amino-3-hydroxy-6-methylheptanoate
    3706
    32M    		 3 C20 H42 O7 InChI=1S/C20H42O7/c1-2-3-
    4-5-6-7-9-22-11-13-24-15-
    17-26-19-20-27-18-16-25-1
    4-12-23-10-8-21/h21H,2-20
    H2,1H3;
    VVSOZSGWKFPDFX-UHFFFAOYSA-N    		 CCCCCCCCOCCOCCOCCOCCOCCOCCO; O(CCOCCCCCC
    CC)CCOCCOCCOCCOCCO    		 3,6,9,12,15,18-hexaoxahexacosan-1-ol;
    HEXAETHYLENE GLYCOL MONOOCTYL ETHER
    3707
    32N    		 11 C40 H56 O3 InChI=1S/C40H56O3/c1-29(1
    6-12-17-31(3)20-22-37-32(
    4)24-35(42)26-39(37,6)7)1
    4-10-11-15-30(2)18-13-19-
    34(28-41)21-23-38-33(5)25
    -36(43)27-40(38,8)9/h10-2
    4,35-37,41-43H,25-28H2,1-
    9H3/b11-10+,16-12+,18-13+
    ,22-20+,23-21+,29-14+,30-
    15+,31-17+,34-19-/t35-,36
    +,37+/m1/s1;
    ODGGKCNQKSEQNL-VVAGNOCPSA-N    		 CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=
    C(C)C=CC=C(C)C=CC2C(=CC(CC2(C)C)O)C)C)CO
    ; CC(=CC=CC=C(C)C=CC=C(CO)C=CC1=C(C)C[CH
    ](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)
    CC2(C)C)C; CC(=C\C=C\C=C(C)\C=C\C=C(CO)\
    C=C\C1=C(C)C[C@H](O)CC1(C)C)/C=C/C=C(C)/
    C=C/[C@H]2C(=C[C@@H](O)CC2(C)C)C; CC1=C(
    C(C[C@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=
    C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=C[C@H
    ](CC2(C)C)O)C)/C)/CO    		 (1S)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-7,12,16-trimethyl-18-[(1R,4S)-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol
    3708
    32O
    ZINC000000895050    		 1 C5 H10 O5 InChI=1S/C5H10O5/c6-1-2-3
    (7)4(8)5(9)10-2/h2-9H,1H2
    /t2-,3-,4-,5-/m0/s1;
    HMFHBZSHGGEWLO-FCAWWPLPSA-N    		 OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O; C(C1
    C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH](O)
    [CH]1O; C([C@H]1[C@@H]([C@@H]([C@H](O1)O
    )O)O)O; OC1C(OC(O)C1O)CO    		 beta-L-ribofuranose;
    beta-L-ribose;
    L-ribose;
    ribose
    3709
    32P
    CHEMBL426717
    ZINC000010339546    		 1 C29 H34 F N3 O6 S InChI=1S/C29H34FN3O6S/c1-
    21(23-10-12-25(30)13-11-2
    3)33-29(35)24-16-26(38-19
    -28(34)32-15-7-3-6-14-31)
    18-27(17-24)39-40(36,37)2
    0-22-8-4-2-5-9-22/h2,4-5,
    8-13,16-18,21H,3,6-7,14-1
    5,19-20,31H2,1H3,(H,32,34
    )(H,33,35)/t21-/m1/s1;
    UUMRCVIXZFKZAU-OAQYLSRUSA-N    		 C[CH](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(O[S](
    =O)(=O)Cc2ccccc2)c1)c3ccc(F)cc3; C[C@@H]
    (NC(=O)c1cc(OCC(=O)NCCCCCN)cc(O[S](=O)(=
    O)Cc2ccccc2)c1)c3ccc(F)cc3; C[C@H](c1ccc
    (cc1)F)NC(=O)c2cc(cc(c2)OS(=O)(=O)Cc3ccc
    cc3)OCC(=O)NCCCCCN; CC(c1ccc(cc1)F)NC(=O
    )c2cc(cc(c2)OS(=O)(=O)Cc3ccccc3)OCC(=O)N
    CCCCCN; Fc1ccc(cc1)C(NC(=O)c3cc(OCC(=O)N
    CCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c3)C    		 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE
    3710
    32Q
    ZINC000098208387    		 1 C20 H27 N2 O4 P InChI=1S/C20H27N2O4P/c21-
    13-17-8-6-16(7-9-17)12-18
    (20(23)24)14-27(25,26)19(
    22)11-10-15-4-2-1-3-5-15/
    h1-9,18-19H,10-14,21-22H2
    ,(H,23,24)(H,25,26)/t18-,
    19-/m1/s1;
    XZFPYKBNMOQQLL-RTBURBONSA-N    		 O=C(O)C(Cc1ccc(cc1)CN)CP(=O)(O)C(N)CCc2c
    cccc2; NCc1ccc(C[CH](C[P](O)(=O)[CH](N)C
    Cc2ccccc2)C(O)=O)cc1; c1ccc(cc1)CCC(N)P(
    =O)(CC(Cc2ccc(cc2)CN)C(=O)O)O; c1ccc(cc1
    )CC[C@H](N)P(=O)(C[C@@H](Cc2ccc(cc2)CN)C
    (=O)O)O; NCc1ccc(C[C@H](C[P](O)(=O)[C@@H
    ](N)CCc2ccccc2)C(O)=O)cc1    		 (2S)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid
    3711
    32R
    ZINC000098208388    		 1 C20 H27 N2 O4 P InChI=1S/C20H27N2O4P/c21-
    13-17-8-6-16(7-9-17)12-18
    (20(23)24)14-27(25,26)19(
    22)11-10-15-4-2-1-3-5-15/
    h1-9,18-19H,10-14,21-22H2
    ,(H,23,24)(H,25,26)/t18-,
    19+/m0/s1;
    XZFPYKBNMOQQLL-RBUKOAKNSA-N    		 O=C(O)C(Cc1ccc(cc1)CN)CP(=O)(O)C(N)CCc2c
    cccc2; c1ccc(cc1)CC[C@H](N)P(=O)(C[C@H](
    Cc2ccc(cc2)CN)C(=O)O)O; NCc1ccc(C[CH](C[
    P](O)(=O)[CH](N)CCc2ccccc2)C(O)=O)cc1; c
    1ccc(cc1)CCC(N)P(=O)(CC(Cc2ccc(cc2)CN)C(
    =O)O)O; NCc1ccc(C[C@@H](C[P](O)(=O)[C@@H
    ](N)CCc2ccccc2)C(O)=O)cc1    		 (2R)-2-[4-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid
    3712
    32S
    DB03513    		 0 C9 H10 N2 O2 Se InChI=1S/C9H10N2O2Se/c10-
    6(9(12)13)3-5-4-11-7-1-2-
    14-8(5)7/h1-2,4,6,11H,3,1
    0H2,(H,12,13)/t6-/m0/s1;
    RKIAGDNYTCWCNV-LURJTMIESA-N    		 N[C@@H](Cc1c[nH]c2cc[se]c12)C(O)=O; c1c[
    se]c2c1[nH]cc2C[C@@H](C(=O)O)N; c1c[se]c
    2c1[nH]cc2CC(C(=O)O)N; O=C(O)C(N)Cc2c1[s
    e]ccc1nc2; N[CH](Cc1c[nH]c2cc[se]c12)C(O
    )=O    		 (S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)-PROPIONIC ACID
    3713
    32T    		 0 C9 H10 N2 O2 S InChI=1S/C9H10N2O2S/c10-6
    (9(12)13)3-5-4-11-7-1-2-1
    4-8(5)7/h1-2,4,6,11H,3,10
    H2,(H,12,13)/t6-/m0/s1;
    QWBFZWQMTNSOBK-LURJTMIESA-N    		 c1csc2c1[nH]cc2CC(C(=O)O)N; O=C(O)C(N)Cc
    2c1sccc1nc2; N[C@@H](Cc1c[nH]c2ccsc12)C(
    O)=O; c1csc2c1[nH]cc2C[C@@H](C(=O)O)N; N
    [CH](Cc1c[nH]c2ccsc12)C(O)=O    		 (S)-2-AMINO-3-(4H-THIENO[3,2-B]-PYRROL-6-YL)-PROPIONIC ACID
    3714
    32U
    DB07005    		 3 C22 H28 N5 O2 InChI=1S/C22H27N5O2/c23-1
    8(13-15-5-2-1-3-6-15)22(2
    9)27-12-4-7-19(27)21(28)2
    6-14-16-8-10-17(11-9-16)2
    0(24)25/h1-3,5-6,8-11,18-
    19H,4,7,12-14,23H2,(H3,24
    ,25)(H,26,28)/p+1/t18-,19
    +/m1/s1;
    VZFTWWJAUZOJDH-MOPGFXCFSA-O    		 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3
    ccc(cc3)C(N)=[NH2+]; O=C(NCc1ccc(C(=[NH2
    +])\\N)cc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3;
    N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC
    c3ccc(cc3)C(N)=[NH2+]; c1ccc(cc1)CC(C(=O
    )N2CCCC2C(=O)NCc3ccc(cc3)C(=[NH2+])N)N;
    c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NC
    c3ccc(cc3)C(=[NH2+])N)N    		 D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide
    3715
    32V
    CHEMBL3354169
    ZINC000263620824    		 1 C15 H17 N3 O S InChI=1S/C15H17N3OS/c1-3-
    10-9-20-13-12(10)17-15(18
    (4-2)14(13)19)16-11-7-5-6
    -8-11/h1,9,11H,4-8H2,2H3,
    (H,16,17);
    OANQHUSHGBNVCN-UHFFFAOYSA-N    		 CCN1C(=O)c2scc(C#C)c2N=C1NC3CCCC3; O=C1c
    3scc(C#C)c3N=C(N1CC)NC2CCCC2; CCN1C(=O)c
    2c(c(cs2)C#C)N=C1NC3CCCC3    		 2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3H)-one
    3716
    32W
    CHEMBL2335864
    ZINC000095591533    		 1 C23 H21 N5 O2 InChI=1S/C23H21N5O2/c1-30
    -13-12-25-22(29)17-2-5-20
    (6-3-17)27-23-26-15-19-14
    -18(4-7-21(19)28-23)16-8-
    10-24-11-9-16/h2-11,14-15
    H,12-13H2,1H3,(H,25,29)(H
    ,26,27,28);
    NXVFABZXYFFUBF-UHFFFAOYSA-N    		 COCCNC(=O)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc
    4)cc1; COCCNC(=O)c1ccc(cc1)Nc2ncc3cc(ccc
    3n2)c4ccncc4; O=C(NCCOC)c1ccc(cc1)Nc4nc2
    c(cc(cc2)c3ccncc3)cn4    		 N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide
    3717
    32X    		 5 C9 H8 N2 O InChI=1S/C9H8N2O/c10-8-3-
    1-2-7-6(8)4-5-11-9(7)12/h
    1-3,5H,4,10H2;
    UMWAQUVIYVQOLI-UHFFFAOYSA-N    		 O=C2N=CCc1c2cccc1N; Nc1cccc2C(=O)N=CCc12
    ; c1cc2c(c(c1)N)CC=NC2=O    		 5-aminoisoquinolin-1(4H)-one
    3718
    32Y
    CHEMBL4570898
    ZINC000000016193    		 3 C9 H6 I N O2 InChI=1S/C9H6INO2/c10-9-5
    -1-4-8(12)13-7(5)3-2-6(9)
    11/h1-4H,11H2;
    WWRAFPGUBABZSD-UHFFFAOYSA-N    		 Nc1ccc2OC(=O)C=Cc2c1I; c1cc2c(c(c1N)I)C=
    CC(=O)O2; Ic2c(ccc1OC(=O)C=Cc12)N    		 6-amino-5-iodo-2H-chromen-2-one
    3719
    32Z
    CHEMBL127336
    ZINC000001546076    		 3 C18 H26 N2 O2 InChI=1S/C18H26N2O2/c21-1
    8-16-7-6-8-17(15(16)9-10-
    19-18)22-14-5-4-13-20-11-
    2-1-3-12-20/h6-8H,1-5,9-1
    4H2,(H,19,21);
    RVOUDNBEIXGHJY-UHFFFAOYSA-N    		 O=C1NCCc2c(OCCCCN3CCCCC3)cccc12; O=C3c2c
    ccc(OCCCCN1CCCCC1)c2CCN3; c1cc2c(c(c1)OC
    CCCN3CCCCC3)CCNC2=O    		 5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2H)-one
    3720
    330
    CHEMBL512341
    DB07006
    ZINC000016052181    		 1 C24 H20 N2 O5 InChI=1S/C24H20N2O5/c1-31
    -19-6-3-2-5-14(19)15-12-1
    8-20(22-21(15)23(29)25-24
    (22)30)16-11-13(28)7-8-17
    (16)26(18)9-4-10-27/h2-3,
    5-8,11-12,27-28H,4,9-10H2
    ,1H3,(H,25,29,30);
    AOGOZJCRIFBTTN-UHFFFAOYSA-N    		 O=C5c4c2c1cc(O)ccc1n(c2cc(c3ccccc3OC)c4C
    (=O)N5)CCCO; COc1ccccc1c2cc3c(c4cc(ccc4n
    3CCCO)O)c5c2C(=O)NC5=O; COc1ccccc1c2cc3n
    (CCCO)c4ccc(O)cc4c3c5C(=O)NC(=O)c25    		 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
    3721
    331
    CHEMBL248906    		 2 C27 H36 F2 N2 O4 InChI=1S/C27H36F2N2O4/c1-
    4-6-7-8-9-17-31(26(34)30-
    24-15-12-21(28)19-23(24)2
    9)18-16-20-10-13-22(14-11
    -20)35-27(3,5-2)25(32)33/
    h10-15,19H,4-9,16-18H2,1-
    3H3,(H,30,34)(H,32,33)/t2
    7-/m0/s1;
    VGSJXSLGVQINOL-MHZLTWQESA-N    		 CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)C(=
    O)Nc2ccc(cc2F)F; CCCCCCCN(CCc1ccc(O[C@@]
    (C)(CC)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F; CC
    CCCCCN(CCc1ccc(cc1)O[C@@](C)(CC)C(=O)O)C
    (=O)Nc2ccc(cc2F)F; CCCCCCCN(CCc1ccc(O[C]
    (C)(CC)C(O)=O)cc1)C(=O)Nc2ccc(F)cc2F; Fc
    1ccc(c(F)c1)NC(=O)N(CCCCCCC)CCc2ccc(OC(C
    (=O)O)(CC)C)cc2    		 (2S)-2-(4-[2-(3-[2,4-DIFLUOROPHENYL]-1-HEPTYLUREIDO)ETHYL]PHENOXY)-2-METHYLBUTYRIC ACID;
    GW2331
    3722
    332
    DB07007
    ZINC000039187990    		 2 C17 H19 N3 O2 S InChI=1S/C17H19N3O2S/c18-
    17-16-15(4-6-23-16)22-10-
    13(20-17)9-21-14-2-1-11-3
    -5-19-8-12(11)7-14/h1-2,4
    ,6-7,13,19H,3,5,8-10H2,(H
    2,18,20)/t13-/m1/s1;
    UDFXWCLBONUMNA-CYBMUJFWSA-N    		 c1cc2c(cc1OC[C@@H]3COc4ccsc4C(=N3)N)CNCC
    2; N1=C(N)c4sccc4OCC1COc2cc3c(cc2)CCNC3;
    NC1=N[CH](COc2ccc3CCNCc3c2)COc4ccsc14;
    NC1=N[C@H](COc2ccc3CCNCc3c2)COc4ccsc14;
    c1cc2c(cc1OCC3COc4ccsc4C(=N3)N)CNCC2    		 (3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
    3723
    333
    CHEMBL243978
    DB07008
    ZINC000000593137    		 1 C20 H14 N4 O4 InChI=1S/C20H14N4O4/c1-3-
    15(4-2-14(1)24-10-9-21-12
    -24)28-20-22-8-7-19(23-20
    )27-16-5-6-17-18(11-16)26
    -13-25-17/h1-12H,13H2;
    XPXGYINSBORUMM-UHFFFAOYSA-N    		 O4c5ccc(Oc3nc(Oc2ccc(n1ccnc1)cc2)ncc3)cc
    5OC4; C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc
    5)n3)cc2O1; c1cc(ccc1n2ccnc2)Oc3nccc(n3)
    Oc4ccc5c(c4)OCO5    		 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE
    3724
    334
    CHEMBL95097
    DB02288
    ZINC000013863698    		 2 C15 H13 Br N4 O InChI=1S/C15H13BrN4O/c1-7
    -4-9(13(21)10(16)5-7)15-1
    9-11-3-2-8(14(17)18)6-12(
    11)20-15/h2-6,21H,1H3,(H3
    ,17,18)(H,19,20);
    XKCHOMIJYLHXLI-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)Br)[O-])c2[nH]c3ccc(cc3n2)C
    (=[NH2+])N; Cc1cc(Br)c([O-])c(c1)c2[nH]c
    3ccc(cc3n2)C(N)=[NH2+]; Brc3cc(cc(c2nc1c
    c(ccc1n2)\C(=[NH2+])N)c3[O-])C    		 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE;
    CRA_9334
    3725
    335
    CHEMBL276647
    ZINC000024787743    		 1 C29 H25 F4 N3 O6 P2 InChI=1S/C29H25F4N3O6P2/c
    30-28(31,43(37,38)39)23-1
    4-10-20(11-15-23)18-27(22
    -6-2-1-3-7-22,36-26-9-5-4
    -8-25(26)34-35-36)19-21-1
    2-16-24(17-13-21)29(32,33
    )44(40,41)42/h1-17H,18-19
    H2,(H2,37,38,39)(H2,40,41
    ,42);
    WNNXXNZHCLRWMD-UHFFFAOYSA-N    		 c1ccc(cc1)C(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)
    (Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5n
    n4; O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc
    2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5cc
    ccc5)cc1; FC(F)(c1ccc(cc1)CC(c2ccccc2)(n
    4nnc3ccccc34)Cc5ccc(cc5)C(F)(F)P(=O)(O)O
    )P(=O)(O)O    		 [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)METHYLPHOSPHONIC ACID
    3726
    336
    CHEMBL298734
    DB06448
    ZINC000003950115    		 9 C27 H31 Br2 Cl N4 O2 InChI=1S/C27H31Br2ClN4O2/
    c28-20-12-19-2-1-18-13-21
    (30)14-22(29)24(18)25(26(
    19)32-15-20)17-5-9-33(10-
    6-17)23(35)11-16-3-7-34(8
    -4-16)27(31)36/h12-17,25H
    ,1-11H2,(H2,31,36)/t25-/m
    1/s1;
    DHMTURDWPRKSOA-RUZDIDTESA-N    		 c1c(cc(c2c1CCc3cc(cnc3[C@@H]2C4CCN(CC4)C
    (=O)CC5CCN(CC5)C(=O)N)Br)Br)Cl; NC(=O)N1
    CCC(CC1)CC(=O)N2CCC(CC2)[CH]3c4ncc(Br)cc
    4CCc5cc(Cl)cc(Br)c35; O=C(N4CCC(C3c1c(Br
    )cc(Cl)cc1CCc2cc(Br)cnc23)CC4)CC5CCN(C(=
    O)N)CC5; c1c(cc(c2c1CCc3cc(cnc3C2C4CCN(C
    C4)C(=O)CC5CCN(CC5)C(=O)N)Br)Br)Cl; NC(=
    O)N1CCC(CC1)CC(=O)N2CCC(CC2)[C@H]3c4ncc(
    Br)cc4CCc5cc(Cl)cc(Br)c35    		 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOETHYL}PIPERIDINE-1-CARBOXAMIDE;
    SCH66336
    3727
    337
    ZINC000024980554    		 1 C30 H34 N6 O5 S InChI=1S/C30H34N6O5S/c1-1
    9-12-13-21(14-26(19)36-18
    -25(33-35-36)29(38)31-17-
    20-10-8-7-9-11-20)28(37)3
    2-23-15-22(30(2,3)4)16-24
    (27(23)41-5)34-42(6,39)40
    /h7-16,18,34H,17H2,1-6H3,
    (H,31,38)(H,32,37);
    YVIHJEHDPKKGMU-UHFFFAOYSA-N    		 COc1c(NC(=O)c2ccc(C)c(c2)n3cc(nn3)C(=O)N
    Cc4ccccc4)cc(cc1N[S](C)(=O)=O)C(C)(C)C;
    Cc1ccc(cc1n2cc(nn2)C(=O)NCc3ccccc3)C(=O)
    Nc4cc(cc(c4OC)NS(=O)(=O)C)C(C)(C)C; O=S(
    =O)(Nc1cc(cc(c1OC)NC(=O)c2ccc(c(c2)n3nnc
    (c3)C(=O)NCc4ccccc4)C)C(C)(C)C)C    		 N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide
    3728
    338
    CHEMBL185918
    DB07009
    ZINC000003817711    		 2 C17 H11 N O3 InChI=1S/C17H11NO3/c19-10
    -7-8-14-16(9-10)21-17(18-
    14)13-5-1-4-12-11(13)3-2-
    6-15(12)20/h1-9,19-20H;
    JHOZVRGNIYFYHE-UHFFFAOYSA-N    		 Oc1ccc2nc(oc2c1)c3cccc4c(O)cccc34; n1c4c
    cc(O)cc4oc1c3c2cccc(O)c2ccc3; c1cc2c(ccc
    c2O)c(c1)c3nc4ccc(cc4o3)O    		 2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL
    3729
    339
    ZINC000058638450    		 1 C29 H45 Br N10 O5 S InChI=1S/C29H45BrN10O5S/c
    1-16(2)22(25(43)38-20(6-4
    -12-35-27(31)32)23(41)26-
    34-14-15-46-26)40-24(42)2
    1(7-5-13-36-28(33)44)39-2
    9(45)37-17(3)18-8-10-19(3
    0)11-9-18/h8-11,14-17,20-
    22,27,35H,4-7,12-13,31-32
    H2,1-3H3,(H,38,43)(H,40,4
    2)(H3,33,36,44)(H2,37,39,
    45)/t17-,20+,21+,22+/m1/s
    1;
    HWZOXFNZLMNLSU-MNAPGUCWSA-N    		 CC(C)C(C(=O)NC(CCCNC(N)N)C(=O)c1nccs1)NC
    (=O)C(CCCNC(=O)N)NC(=O)NC(C)c2ccc(cc2)Br
    ; CC(C)[C@@H](C(=O)N[C@@H](CCCNC(N)N)C(=
    O)c1nccs1)NC(=O)[C@H](CCCNC(=O)N)NC(=O)N
    [C@H](C)c2ccc(cc2)Br; CC(C)[CH](NC(=O)[C
    H](CCCNC(N)=O)NC(=O)N[CH](C)c1ccc(Br)cc1
    )C(=O)N[CH](CCCNC(N)N)C(=O)c2sccn2; CC(C
    )[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@
    H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)N
    )C(=O)c2sccn2; O=C(c1nccs1)C(NC(=O)C(NC(
    =O)C(NC(=O)NC(c2ccc(Br)cc2)C)CCCNC(=O)N)
    C(C)C)CCCNC(N)N    		 (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE
    3730
    33A
    CHEMBL220320
    DB07010
    ZINC000020149027    		 2 C21 H17 Cl N4 O InChI=1S/C21H17ClN4O/c22-
    17-8-4-7-15(9-17)18-13-25
    -26-20(18)16-10-19(23-12-
    16)21(27)24-11-14-5-2-1-3
    -6-14/h1-10,12-13,23H,11H
    2,(H,24,27)(H,25,26);
    PDJZASCRQRBYQS-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2cc(c[nH]2)c3c(c[nH]n3
    )c4cccc(c4)Cl; O=C(NCc1ccccc1)c4cc(c3nnc
    c3c2cc(Cl)ccc2)cn4; Clc1cccc(c1)c2c[nH]n
    c2c3c[nH]c(c3)C(=O)NCc4ccccc4    		 N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE
    3731
    33B
    ZINC000098208389    		 2 C16 H14 Cl2 N4 O8 S2 InChI=1S/C16H14Cl2N4O8S2/
    c17-7-15(23)19-11-3-1-9(5
    -13(11)31(25,26)27)21-22-
    10-2-4-12(20-16(24)8-18)1
    4(6-10)32(28,29)30/h1-6H,
    7-8H2,(H,19,23)(H,20,24)(
    H,25,26,27)(H,28,29,30)/b
    22-21+;
    XGDZZBFDOAZUPI-QURGRASLSA-N    		 c1cc(c(cc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(
    =O)CCl)S(=O)(=O)O)NC(=O)CCl; ClCC(=O)Nc2
    ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O
    )cc2S(=O)(=O)O; O[S](=O)(=O)c1cc(ccc1NC(
    =O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O
    )=O; c1cc(c(cc1N=Nc2ccc(c(c2)S(=O)(=O)O)
    NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl    		 3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
    3732
    33C
    CHEMBL1956162
    ZINC000073298514    		 4 C25 H21 N3 O3 InChI=1S/C25H21N3O3/c29-2
    3(27-19-5-1-3-14-4-2-12-2
    6-22(14)19)15-8-10-18(11-
    9-15)28-24(30)20-16-6-7-1
    7(13-16)21(20)25(28)31/h1
    -5,8-12,16-17,20-21H,6-7,
    13H2,(H,27,29)/t16-,17+,2
    0-,21+;
    LFGACFGWTJMDPZ-ALFLXDJESA-N    		 c1cc2cccnc2c(c1)NC(=O)c3ccc(cc3)N4C(=O)C
    5C6CCC(C6)C5C4=O; c1cc2cccnc2c(c1)NC(=O)
    c3ccc(cc3)N4C(=O)[C@@H]5[C@@H]6CC[C@@H](
    C6)[C@@H]5C4=O; O=C(Nc1cccc2cccnc12)c3cc
    c(cc3)N4C(=O)[C@@H]5[C@@H]6CC[C@@H](C6)[
    C@@H]5C4=O; O=C(Nc2c1ncccc1ccc2)c3ccc(cc
    3)N5C(=O)C6C4CC(CC4)C6C5=O; O=C(Nc1cccc2
    cccnc12)c3ccc(cc3)N4C(=O)[CH]5[CH]6CC[CH
    ](C6)[CH]5C4=O    		 4-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
    3733
    33D
    CHEMBL25029
    ZINC000001685024    		 2 C6 H14 O InChI=1S/C6H14O/c1-6(2,3)
    4-5-7/h7H,4-5H2,1-3H3;
    DUXCSEISVMREAX-UHFFFAOYSA-N    		 CC(C)(C)CCO 3,3-DIMETHYLBUTAN-1-OL
    3734
    33E
    CHEMBL1170047
    DB13877
    ZINC000033963533    		 11 C7 H5 I N2 O3 InChI=1S/C7H5IN2O3/c8-5-2
    -1-4(7(9)11)3-6(5)10(12)1
    3/h1-3H,(H2,9,11);
    MDOJTZQKHMAPBK-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)N)[N+](=O)[O-])I; Ic1ccc(
    cc1[N+](=O)[O-])C(=O)N; NC(=O)c1ccc(I)c(
    c1)[N+]([O-])=O    		 4-iodo-3-nitrobenzamide;
    Iniparib
    3735
    33F
    CHEMBL1738720
    ZINC000072133995    		 1 C29 H30 F6 N6 O6 S InChI=1S/C29H30F6N6O6S/c1
    -3-18(2)37-26(42)23-12-13
    -25(39-38-23)40-14-15-41(
    48(44,45)22-10-8-21(9-11-
    22)47-29(33,34)35)24(17-4
    0)27(43)36-16-19-4-6-20(7
    -5-19)46-28(30,31)32/h4-1
    3,18,24H,3,14-17H2,1-2H3,
    (H,36,43)(H,37,42)/t18-,2
    4+/m0/s1;
    SCTZCPJNKATZLO-MHECFPHRSA-N    		 CC[CH](C)NC(=O)c1ccc(nn1)N2CCN([CH](C2)C
    (=O)NCc3ccc(OC(F)(F)F)cc3)[S](=O)(=O)c4c
    cc(OC(F)(F)F)cc4; O=S(=O)(c1ccc(OC(F)(F)
    F)cc1)N4C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CN(
    c3nnc(C(=O)NC(C)CC)cc3)CC4; CCC(C)NC(=O)
    c1ccc(nn1)N2CCN(C(C2)C(=O)NCc3ccc(cc3)OC
    (F)(F)F)S(=O)(=O)c4ccc(cc4)OC(F)(F)F; CC
    [C@H](C)NC(=O)c1ccc(nn1)N2CCN([C@H](C2)C
    (=O)NCc3ccc(cc3)OC(F)(F)F)S(=O)(=O)c4ccc
    (cc4)OC(F)(F)F; CC[C@H](C)NC(=O)c1ccc(nn
    1)N2CCN([C@H](C2)C(=O)NCc3ccc(OC(F)(F)F)
    cc3)[S](=O)(=O)c4ccc(OC(F)(F)F)cc4    		 N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide
    3736
    33G
    ZINC000263620797    		 5 C25 H20 F N5 O InChI=1S/C25H20FN5O/c1-14
    -22-24(31-30-14)32-23(29)
    21(13-28)25(22,18-5-3-6-1
    8)19-9-15(12-27)8-17(10-1
    9)16-4-2-7-20(26)11-16/h2
    ,4,7-11,18H,3,5-6,29H2,1H
    3,(H,30,31)/t25-/m0/s1;
    NKFOCXNKTOVVHH-VWLOTQADSA-N    		 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4
    cccc(c4)F)C#N)C5CCC5)C#N)N; Fc1cccc(c1)c
    2cc(C#N)cc(c2)C4(C(C#N)=C(Oc3nnc(c34)C)N
    )C5CCC5; Cc1[nH]nc2OC(=C(C#N)[C@](C3CCC3
    )(c4cc(cc(c4)c5cccc(F)c5)C#N)c12)N; Cc1c
    2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4cccc(c4)
    F)C#N)C5CCC5)C#N)N; Cc1[nH]nc2OC(=C(C#N)
    [C](C3CCC3)(c4cc(cc(c4)c5cccc(F)c5)C#N)c
    12)N    		 (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
    3737
    33H
    CHEMBL3315112
    ZINC000113817640    		 1 C24 H33 N O5 S InChI=1S/C24H33NO5S/c1-15
    (26)12-20-22(27)25(19(14-
    30-20)16-8-6-5-7-9-16)18-
    13-17(10-11-24(2,3)4)31-2
    1(18)23(28)29/h13,15-16,1
    9-20,26H,5-9,12,14H2,1-4H
    3,(H,28,29)/t15-,19+,20-/
    m1/s1;
    HBHITDKHOXLFLK-UIAACRFSSA-N    		 C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(C1=
    O)c3cc(sc3C(O)=O)C#CC(C)(C)C; C[CH](O)C[
    CH]1OC[CH](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=
    O)C#CC(C)(C)C; O=C3N(c1cc(C#CC(C)(C)C)sc
    1C(=O)O)C(C2CCCCC2)COC3CC(O)C; C[C@H](C[
    C@@H]1C(=O)N([C@@H](CO1)C2CCCCC2)c3cc(sc
    3C(=O)O)C#CC(C)(C)C)O; CC(CC1C(=O)N(C(CO
    1)C2CCCCC2)c3cc(sc3C(=O)O)C#CC(C)(C)C)O    		 3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid
    3738
    33I
    CHEMBL5196693    		 1 C17 H19 Cl N6 O InChI=1S/C17H19ClN6O/c1-1
    7(19)5-7-24(8-6-17)16-20-
    14-12(15(25)21-16)13(22-2
    3-14)10-3-2-4-11(18)9-10/
    h2-4,9H,5-8,19H2,1H3,(H2,
    20,21,22,23,25);
    HUNGUHBTUFJLAZ-UHFFFAOYSA-N    		 CC1(N)CCN(CC1)C2=Nc3[nH]nc(c4cccc(Cl)c4)
    c3C(=O)N2; CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)
    c4cccc(c4)Cl)C(=O)N2)N; CC1(N)CCN(CC1)C1
    =Nc2[NH]nc(c2C(=O)N1)c1cccc(Cl)c1    		 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    3739
    33J
    CHEMBL3315100
    ZINC000098208390    		 1 C21 H23 N O3 S InChI=1S/C21H23NO3S/c23-1
    9-12-11-16(14-7-3-1-4-8-1
    4)22(19)17-13-18(26-20(17
    )21(24)25)15-9-5-2-6-10-1
    5/h2,5-6,9-10,13-14,16H,1
    ,3-4,7-8,11-12H2,(H,24,25
    )/t16-/m1/s1;
    XKVVNTKSBNWRDA-MRXNPFEDSA-N    		 OC(=O)c1sc(cc1N2[CH](CCC2=O)C3CCCCC3)c4c
    cccc4; c1ccc(cc1)c2cc(c(s2)C(=O)O)N3C(CC
    C3=O)C4CCCCC4; c1ccc(cc1)c2cc(c(s2)C(=O)
    O)N3[C@H](CCC3=O)C4CCCCC4; O=C4N(c1cc(sc
    1C(=O)O)c2ccccc2)C(C3CCCCC3)CC4; OC(=O)c
    1sc(cc1N2[C@H](CCC2=O)C3CCCCC3)c4ccccc4    		 3-[(2R)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthiophene-2-carboxylic acid
    3740
    33K
    ZINC000146325080    		 2 C17 H20 N4 O5 InChI=1S/C17H20N4O5/c22-1
    5(20-14(17(25)26)6-13-7-1
    8-11-19-13)9-21(10-16(23)
    24)8-12-4-2-1-3-5-12/h1-5
    ,7,11,14H,6,8-10H2,(H,18,
    19)(H,20,22)(H,23,24)(H,2
    5,26)/t14-/m0/s1;
    ZCJIWRBKBPEIFF-AWEZNQCLSA-N    		 OC(=O)CN(CC(=O)N[CH](Cc1[nH]cnc1)C(O)=O)
    Cc2ccccc2; c1ccc(cc1)CN(CC(=O)N[C@@H](Cc
    2cnc[nH]2)C(=O)O)CC(=O)O; OC(=O)CN(CC(=O
    )N[C@@H](Cc1[nH]cnc1)C(O)=O)Cc2ccccc2; c
    1ccc(cc1)CN(CC(=O)NC(Cc2cnc[nH]2)C(=O)O)
    CC(=O)O; O=C(O)CN(Cc1ccccc1)CC(=O)NC(C(=
    O)O)Cc2cncn2    		 N-benzyl-N-(carboxymethyl)glycyl-L-histidine
    3741
    33L    		 1 C18 H21 N3 O2 InChI=1S/C18H21N3O2/c19-1
    1-12-20-18(23)16(13-14-7-
    3-1-4-8-14)21-17(22)15-9-
    5-2-6-10-15/h1-10,16H,11-
    13,19H2,(H,20,23)(H,21,22
    )/t16-/m0/s1;
    WNPRWIUDHVJPCD-INIZCTEOSA-N    		 c1ccc(cc1)CC(C(=O)NCCN)NC(=O)c2ccccc2; N
    CCNC(=O)[CH](Cc1ccccc1)NC(=O)c2ccccc2; O
    =C(NCCN)C(NC(=O)c1ccccc1)Cc2ccccc2; NCCN
    C(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2; c1c
    cc(cc1)C[C@@H](C(=O)NCCN)NC(=O)c2ccccc2    		 N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide;
    Nalpha-benzoyl-N-[(2Z)-2-iminoethyl]-L-phenylalaninamide, bound form
    3742
    33M
    CHEMBL2382334
    ZINC000096269959    		 1 C18 H16 N6 InChI=1S/C18H16N6/c1-24(1
    5-8-4-6-11-5-2-3-7-13(11)
    15)12-9-14-16(19)22-18(20
    )23-17(14)21-10-12/h2-10H
    ,1H3,(H4,19,20,21,22,23);
    QNASXWBMQABDSW-UHFFFAOYSA-N    		 CN(c1cnc2nc(N)nc(N)c2c1)c3cccc4ccccc34;
    CN(c1cccc2c1cccc2)c3cc4c(nc(nc4nc3)N)N;
    n1cc(cc2c1nc(nc2N)N)N(c4c3ccccc3ccc4)C    		 N~6~-methyl-N~6~-(naphthalen-1-yl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
    3743
    33N
    CHEMBL560537
    ZINC000004401896    		 1 C21 H20 N2 O InChI=1S/C21H20N2O/c24-21
    (19-12-7-14-22-16-19)23-1
    5-13-20(17-8-3-1-4-9-17)1
    8-10-5-2-6-11-18/h1-12,14
    ,16,20H,13,15H2,(H,23,24);
    GDHXZIQAOUBZCC-UHFFFAOYSA-N    		 c1ccc(cc1)C(CCNC(=O)c2cccnc2)c3ccccc3; O
    =C(NCCC(c1ccccc1)c2ccccc2)c3cccnc3    		 N-(3,3-diphenylpropyl)pyridine-3-carboxamide;
    N-(3,3-Diphenyl-propyl)-nicotinamide
    3744
    33O
    ZINC000100008458    		 5 C26 H54 O14 InChI=1S/C26H54O14/c27-1-
    3-29-5-7-31-9-11-33-13-15
    -35-17-19-37-21-23-39-25-
    26-40-24-22-38-20-18-36-1
    6-14-34-12-10-32-8-6-30-4
    -2-28/h27-28H,1-26H2;
    AKWFJQNBHYVIPY-UHFFFAOYSA-N    		 O(CCOCCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOC
    CO; C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    OCCO)O; OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCO    		 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol;
    Tridecaethyleneglycol
    3745
    33P
    DB03433
    ZINC000012503605    		 1 C11 H20 N2 O9 P2 InChI=1S/C11H20N2O9P2/c1-
    7(22-24(18,19)20)3-12-5-1
    0-9(6-21-23(15,16)17)4-13
    -8(2)11(10)14/h4,7,12,14H
    ,3,5-6H2,1-2H3,(H2,15,16,
    17)(H2,18,19,20)/t7-/m1/s
    1;
    JMZWWHLIKAYMPJ-SSDOTTSWSA-N    		 O=P(O)(O)OCc1cnc(c(O)c1CNCC(OP(=O)(O)O)C
    )C; C[C@H](CNCc1c(O)c(C)ncc1CO[P](O)(O)=
    O)O[P](O)(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O
    )CNCC(C)OP(=O)(O)O)O; Cc1c(c(c(cn1)COP(=
    O)(O)O)CNC[C@@H](C)OP(=O)(O)O)O; C[CH](C
    NCc1c(O)c(C)ncc1CO[P](O)(O)=O)O[P](O)(O)
    =O    		 {3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID
    3746
    33R
    CHEMBL3310197
    ZINC000015219115    		 1 C18 H12 Cl2 N4 O4 S InChI=1S/C18H12Cl2N4O4S/c
    19-12-6-5-10(7-13(12)20)1
    5-9-29-18(21-15)23-22-14(
    17(25)26)8-11-3-1-2-4-16(
    11)24(27)28/h1-7,9H,8H2,(
    H,21,23)(H,25,26)/b22-14+;
    KFRKRECSIYXARE-HYARGMPZSA-N    		 c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(c(c3)Cl)
    Cl)C(=O)O)N(=O)=O; OC(=O)C(Cc1ccccc1[N](
    =O)=O)=NNc2scc(n2)c3ccc(Cl)c(Cl)c3; OC(=
    O)C(/Cc1ccccc1[N](=O)=O)=N/Nc2scc(n2)c3c
    cc(Cl)c(Cl)c3; O=N(=O)c1ccccc1CC(=N/Nc2n
    c(cs2)c3ccc(Cl)c(Cl)c3)\C(=O)O; c1ccc(c(
    c1)C/C(=N\Nc2nc(cs2)c3ccc(c(c3)Cl)Cl)/C(
    =O)O)N(=O)=O    		 (2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
    3747
    33S
    CHEMBL3808935
    ZINC000002385604    		 1 C9 H10 I N O2 InChI=1S/C9H10INO2/c10-7-
    3-1-2-6(4-7)5-8(11)9(12)1
    3/h1-4,8H,5,11H2,(H,12,13
    )/t8-/m0/s1;
    BABTYIKKTLTNRX-QMMMGPOBSA-N    		 c1cc(cc(c1)I)CC(C(=O)O)N; N[C@@H](Cc1ccc
    c(I)c1)C(O)=O; Ic1cc(ccc1)CC(C(=O)O)N; c
    1cc(cc(c1)I)C[C@@H](C(=O)O)N; N[CH](Cc1c
    ccc(I)c1)C(O)=O    		 3-iodo-L-phenylalanine
    3748
    33T
    CHEMBL550175
    ZINC000043013338    		 6 C19 H18 Cl F4 N3 O3 S InChI=1S/C19H18ClF4N3O3S/
    c1-11-10-26(16-4-3-13(21)
    9-14(16)19(22,23)24)6-7-2
    7(11)31(29,30)17-5-2-12(1
    8(25)28)8-15(17)20/h2-5,8
    -9,11H,6-7,10H2,1H3,(H2,2
    5,28)/t11-/m1/s1;
    OMWNFYWEMXUREB-LLVKDONJSA-N    		 CC1CN(CCN1S(=O)(=O)c2ccc(cc2Cl)C(=O)N)c3
    ccc(cc3C(F)(F)F)F; C[C@@H]1C[N@](CC[N@@]
    1S(=O)(=O)c2ccc(cc2Cl)C(=O)N)c3ccc(cc3C(
    F)(F)F)F; C[C@@H]1CN(CCN1[S](=O)(=O)c2cc
    c(cc2Cl)C(N)=O)c3ccc(F)cc3C(F)(F)F; O=C(
    N)c1ccc(c(Cl)c1)S(=O)(=O)N3C(CN(c2c(cc(F
    )cc2)C(F)(F)F)CC3)C; C[CH]1CN(CCN1[S](=O
    )(=O)c2ccc(cc2Cl)C(N)=O)c3ccc(F)cc3C(F)(
    F)F    		 3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide
    3749
    33U
    CHEMBL1200085
    ZINC000013440091    		 1 C28 H31 N5 O2 InChI=1S/C28H31N5O2/c29-2
    5(24(20-8-3-1-4-9-20)21-1
    0-5-2-6-11-21)28(35)33-17
    -7-12-23(33)27(34)32-18-1
    9-13-15-22(16-14-19)26(30
    )31/h1-6,8-11,13-16,23-25
    H,7,12,17-18,29H2,(H3,30,
    31)(H,32,34)/t23-,25+/m0/
    s1;
    ODAPDZPYLPTJOD-UKILVPOCSA-N    		 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(
    =O)[C@@H](C(c3ccccc3)c4ccccc4)N)\N; O=C(
    NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(N)C(c2
    ccccc2)c3ccccc3)CCC4; N[CH](C(c1ccccc1)c
    2ccccc2)C(=O)N3CCC[CH]3C(=O)NCc4ccc(cc4)
    C(N)=N; N[C@H](C(c1ccccc1)c2ccccc2)C(=O)
    N3CCC[C@H]3C(=O)NCc4ccc(cc4)C(N)=N; c1cc
    c(cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4
    ccc(cc4)C(=N)N)N    		 beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
    3750
    33V
    ZINC000263620295    		 1 C13 H23 N3 O3 S2 InChI=1S/C13H23N3O3S2/c17
    -5-8-4-14-11(13(18)19)6-2
    1-12(8)10-3-9-1-2-20-7-16
    (9)15-10/h8-12,14-15,17H,
    1-7H2,(H,18,19)/t8-,9+,10
    -,11+,12+/m1/s1;
    BYDOKGBTKWANQM-LVEVGFFFSA-N    		 OC[CH]1CN[CH](CS[CH]1[CH]2C[CH]3CCSCN3N2
    )C(O)=O; O=C(O)C1NCC(C(SC1)C2NN3C(C2)CCS
    C3)CO; C1CSCN2C1CC(N2)C3C(CNC(CS3)C(=O)O
    )CO; OC[C@H]1CN[C@@H](CS[C@@H]1[C@H]2C[C
    @@H]3CCSCN3N2)C(O)=O; C1CSCN2[C@@H]1C[C@
    @H](N2)[C@@H]3[C@H](CN[C@@H](CS3)C(=O)O)
    CO    		 (3R,6R,7S)-7-[(2R,3aR)-hexahydropyrazolo[1,5-c][1,3]thiazin-2-yl]-6-(hydroxymethyl)-1,4-thiazepane-3-carboxylic acid
    3751
    33W
    ZINC000002529149    		 1 C7 H8 Br N O2 S InChI=1S/C7H8BrNO2S/c8-6-
    2-1-4(12-6)3-5(9)7(10)11/
    h1-2,5H,3,9H2,(H,10,11)/t
    5-/m0/s1;
    LKORPMMOJAJYLC-YFKPBYRVSA-N    		 N[C@@H](Cc1sc(Br)cc1)C(O)=O; N[CH](Cc1sc
    (Br)cc1)C(O)=O; c1cc(sc1CC(C(=O)O)N)Br;
    c1cc(sc1C[C@@H](C(=O)O)N)Br; Brc1sc(cc1)
    CC(N)C(=O)O    		 3-(5-bromothiophen-2-yl)-L-alanine
    3752
    33X
    CHEMBL5170064
    ZINC000003874422    		 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-3(5-2
    )4(6)7/h3,5H,1-2H3,(H,6,7
    )/t3-/m1/s1;
    GDFAOVXKHJXLEI-GSVOUGTGSA-N    		 CN[C@H](C)C(O)=O; C[C@H](C(=O)O)NC; O=C(
    O)C(NC)C; CN[CH](C)C(O)=O; CC(C(=O)O)NC    		 N-methyl-D-alanine
    3753
    33Y
    CHEMBL454138
    DB12719
    ZINC000040848320    		 3 C25 H24 F2 N2 O3 InChI=1S/C25H24F2N2O3/c1-
    14(2)32-24(31)17-12-29(23
    (30)15-9-10-18(26)19(27)1
    1-15)13-25(3,4)21-16-7-5-
    6-8-20(16)28-22(17)21/h5-
    12,14,28H,13H2,1-4H3;
    INASOKQDNHHMRE-UHFFFAOYSA-N    		 CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc
    23)C(=O)c4ccc(F)c(F)c4; CC(C)OC(=O)C1=CN
    (CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(
    c4)F)F; Fc1ccc(cc1F)C(=O)N4C=C(c3c(c2ccc
    cc2n3)C(C4)(C)C)C(=O)OC(C)C    		 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
    3754
    33Z
    ZINC000016052384    		 3 C31 H38 N5 O7 P InChI=1S/C31H38N5O7P/c1-2
    0(2)28(44(41,42)19-25(29(
    38)39)23-14-9-15-24(17-23
    )34-30(32)33)36-27(37)26(
    16-21-10-5-3-6-11-21)35-3
    1(40)43-18-22-12-7-4-8-13
    -22/h3-15,17,20,25-26,28H
    ,16,18-19H2,1-2H3,(H,35,4
    0)(H,36,37)(H,38,39)(H,41
    ,42)(H4,32,33,34)/t25-,26
    -,28+/m0/s1;
    SYQCJJZICSZGRU-UNCTUWKVSA-N    		 [H]/N=C(/N)\Nc1cccc(c1)[C@H](C[P@](=O)([
    C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)O
    Cc3ccccc3)O)C(=O)O; CC(C)[C@H](NC(=O)[C@
    H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](O)(=
    O)C[C@H](C(O)=O)c3cccc(NC(N)=N)c3; O=C(O
    Cc1ccccc1)NC(C(=O)NC(C(C)C)P(=O)(O)CC(c2
    cc(NC(=[N@H])N)ccc2)C(=O)O)Cc3ccccc3; [H
    ]N=C(N)Nc1cccc(c1)C(CP(=O)(C(C(C)C)NC(=O
    )C(Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)O;
    CC(C)[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc
    2ccccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(NC
    (N)=N)c3    		 (2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(R)-[(1R)-1-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID
    3755
    340
    CHEMBL94277
    DB03626
    ZINC000006469947    		 8 C18 H17 N O4 InChI=1S/C18H17NO4/c1-11-
    13(10-23-12-7-5-4-6-8-12)
    16-17(19(11)2)14(20)9-15(
    22-3)18(16)21/h4-9H,10H2,
    1-3H3;
    JRPJCFILHCLEJI-UHFFFAOYSA-N    		 Cc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COc3ccccc3
    ; O=C1c2c(C(=O)C(OC)=C1)c(c(n2C)C)COc3cc
    ccc3; COC1=CC(=O)c2n(C)c(C)c(COc3ccccc3)
    c2C1=O    		 5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7-DIONE
    3756
    341
    ZINC000000164758    		 1 C7 H6 F2 O InChI=1S/C7H6F2O/c8-6-1-5
    (4-10)2-7(9)3-6/h1-3,10H,
    4H2;
    LOGIHEKXJKHXEC-UHFFFAOYSA-N    		 OCc1cc(F)cc(F)c1; c1c(cc(cc1F)F)CO; Fc1c
    c(cc(F)c1)CO    		 (3,5-difluorophenyl)methanol
    3757
    342
    CHEMBL232827
    DB07011
    ZINC000003819338    		 1 C22 H23 N3 O3 InChI=1S/C22H23N3O3/c1-2-
    20(28-19-6-4-18(5-7-19)25
    -11-9-23-15-25)14-24(10-1
    )13-17-3-8-21-22(12-17)27
    -16-26-21/h3-9,11-12,15,2
    0H,1-2,10,13-14,16H2/t20-
    /m0/s1;
    HHOPJGKEAIIIDF-FQEVSTJZSA-N    		 c1cc(ccc1n2ccnc2)OC3CCCN(C3)Cc4ccc5c(c4)
    OCO5; c1cc(ccc1n2ccnc2)O[C@H]3CCC[N@@](C
    3)Cc4ccc5c(c4)OCO5; O1c2ccc(cc2OC1)CN5CC
    CC(Oc4ccc(n3ccnc3)cc4)C5; C1C[C@@H](CN(C
    1)Cc2ccc3OCOc3c2)Oc4ccc(cc4)n5ccnc5; C1C
    [CH](CN(C1)Cc2ccc3OCOc3c2)Oc4ccc(cc4)n5c
    cnc5    		 (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE
    3758
    343
    ZINC000024876719    		 3 C30 H36 N5 O9 P InChI=1S/C30H36N5O9P/c1-1
    8(2)27(45(41,42)44-25(28(
    38)39)21-9-6-10-22(16-21)
    33-29(31)32)35-26(37)24(1
    5-19-11-13-23(36)14-12-19
    )34-30(40)43-17-20-7-4-3-
    5-8-20/h3-14,16,18,24-25,
    27,36H,15,17H2,1-2H3,(H,3
    4,40)(H,35,37)(H,38,39)(H
    ,41,42)(H4,31,32,33)/t24-
    ,25-,27+/m0/s1;
    YRZNVYCMTZKRPJ-OHSXHVKISA-N    		 CC(C)[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)
    OCc2ccccc2)[P](O)(=O)O[CH](C(O)=O)c3cccc
    (NC(N)=N)c3; O=P(O)(OC(c1cccc(NC(=[N@H])
    N)c1)C(=O)O)C(NC(=O)C(NC(=O)OCc2ccccc2)C
    c3ccc(O)cc3)C(C)C; [H]/N=C(/N)\Nc1cccc(c
    1)[C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC
    (=O)[C@H](Cc2ccc(cc2)O)NC(=O)OCc3ccccc3)
    O; [H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C
    (C(C)C)NC(=O)C(Cc2ccc(cc2)O)NC(=O)OCc3cc
    ccc3)O; CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)
    cc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)O[C@H](
    C(O)=O)c3cccc(NC(N)=N)c3    		 (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-[(1R)-1-({N-[(BENZYLOXY)CARBONYL]-L-TYROSYL}AMINO)-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]OXY}ACETIC ACID
    3759
    344
    DB07012
    ZINC000016051807    		 1 C9 H7 N5 O InChI=1S/C9H7N5O/c10-9-13
    -5-2-7-6(11-3-12-7)1-4(5)
    8(15)14-9/h1-3H,(H,11,12)
    (H3,10,13,14,15);
    VQSMWFVKBKMHTO-UHFFFAOYSA-N    		 c1c2c(cc3c1nc[nH]3)N=C(NC2=O)N; O=C1c3c(
    N=C(N)N1)cc2c(ncn2)c3; NC1=Nc2cc3[nH]cnc
    3cc2C(=O)N1    		 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
    3760
    345    		 0 C19 H20 Cl N O6 S InChI=1/C19H20ClNO6S/c20-
    14-1-3-15(4-2-14)27-16-5-
    7-17(8-6-16)28(24,25)19(1
    3-18(22)21-23)9-11-26-12-
    10-19/h1-8,23H,9-13H2,(H,
    21,22)/f/h21H;
    QOPFTBAEAJQKSY-PKSOQXRJCO    		 ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3cc
    c(Cl)cc3)cc2; O=S(=O)(c2ccc(Oc1ccc(Cl)cc
    1)cc2)C3(CC(=O)NO)CCOCC3; c1cc(ccc1Oc2cc
    c(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO    		 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-4-METHYL-TETRAHYDRO-PYRAN;
    COMPOUND WITH N-HYDROXY-ACETAMIDE
    3761
    346
    DB04590
    ZINC000012504433    		 1 C21 H24 F N3 O5 InChI=1S/C21H24FN3O5/c1-2
    -29-15-9-16(18(22)17(10-1
    5)30-14-7-8-28-11-14)19(2
    1(26)27)25-13-5-3-12(4-6-
    13)20(23)24/h3-6,9-10,14,
    19,25H,2,7-8,11H2,1H3,(H3
    ,23,24)(H,26,27)/t14-,19-
    /m1/s1;
    PGYOHIAQCFZQDK-AUUYWEPGSA-N    		 [H]N=C(c1ccc(cc1)NC(c2cc(cc(c2F)OC3CCOC3
    )OCC)C(=O)O)N; O=C(O)C(c2c(F)c(OC1CCOC1)
    cc(OCC)c2)Nc3ccc(C(=[N@H])N)cc3; CCOc1cc
    (O[CH]2CCOC2)c(F)c(c1)[CH](Nc3ccc(cc3)C(
    N)=N)C(O)=O; CCOc1cc(O[C@@H]2CCOC2)c(F)c
    (c1)[C@@H](Nc3ccc(cc3)C(N)=N)C(O)=O; [H]
    /N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)O[C@@
    H]3CCOC3)OCC)C(=O)O)/N    		 (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID;
    (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC ACID
    3762
    347
    CHEMBL236573
    DB07013
    ZINC000028861972    		 4 C22 H31 N3 O6 S InChI=1S/C22H31N3O6S/c1-5
    -6-13-23-17-7-9-18(10-8-1
    7)32(29,30)16-22(19(26)24
    -28)11-14-25(15-12-22)20(
    27)31-21(2,3)4/h7-10,23,2
    8H,11-16H2,1-4H3,(H,24,26
    );
    RXFCFGLSOUOCEA-UHFFFAOYSA-N    		 CC#CCNc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)C(=
    O)OC(C)(C)C)C(=O)NO; CC#CCNc1ccc(cc1)[S]
    (=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)
    NO; O=S(=O)(c1ccc(NCC#CC)cc1)CC2(C(=O)NO
    )CCN(C(=O)OC(C)(C)C)CC2    		 TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE
    3763
    348
    CHEMBL1230037
    ZINC000016051886    		 1 C27 H34 N4 O2 InChI=1S/C27H34N4O2/c1-16
    (2)24-22-21-5-4-14-30(21)
    25(18-8-10-19(11-9-18)26(
    28)29)23(22)27(32)31(24)1
    5-17-6-12-20(33-3)13-7-17
    /h6-13,16,21-25H,4-5,14-1
    5H2,1-3H3,(H3,28,29)/t21-
    ,22-,23-,24+,25-/m0/s1;
    XETNTDPUFDNJKX-BDUWWWMKSA-N    		 O=C3N(C(C4C1N(CCC1)C(c2ccc(C(=[N@H])N)cc
    2)C34)C(C)C)Cc5ccc(OC)cc5; COc1ccc(CN2[C
    H](C(C)C)[CH]3[CH]4CCCN4[CH]([CH]3C2=O)c
    5ccc(cc5)C(N)=N)cc1; COc1ccc(CN2[C@H](C(
    C)C)[C@H]3[C@@H]4CCCN4[C@H]([C@H]3C2=O)c
    5ccc(cc5)C(N)=N)cc1; [H]N=C(c1ccc(cc1)C2
    C3C(C4N2CCC4)C(N(C3=O)Cc5ccc(cc5)OC)C(C)
    C)N; [H]/N=C(\c1ccc(cc1)[C@H]2[C@@H]3[C@
    H]([C@H]4[N@@]2CCC4)[C@H](N(C3=O)Cc5ccc(
    cc5)OC)C(C)C)/N    		 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE
    3764
    349
    ZINC000058638451    		 1 C24 H21 F3 N6 O3 S InChI=1S/C24H21F3N6O3S/c2
    5-24(26,27)18-14-29-23(30
    -17-7-8-19-16(11-17)12-21
    (34)31-19)32-22(18)28-13-
    15-5-1-2-6-20(15)37(35,36
    )33-9-3-4-10-33/h1-2,5-8,
    11-12,14H,3-4,9-10,13H2,(
    H2,28,29,30,32);
    TWFBJYGVNVQOCW-UHFFFAOYSA-N    		 FC(F)(F)c1cnc(NC2=CC3=CC(=O)N=C3C=C2)nc1
    NCc4ccccc4[S](=O)(=O)N5CCCC5; c1ccc(c(c1
    )CNc2c(cnc(n2)NC3=CC4=CC(=O)N=C4C=C3)C(F
    )(F)F)S(=O)(=O)N5CCCC5; O=S(=O)(c1ccccc1
    CNc2nc(ncc2C(F)(F)F)NC=4C=CC3=NC(=O)C=C3
    C=4)N5CCCC5    		 5-{[4-{[2-(pyrrolidin-1-ylsulfonyl)benzyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,3-dihydro-2H-indol-2-one
    3765
    34A
    CHEMBL1230039
    DB03018
    ZINC000003860992    		 1 C8 H11 N InChI=1S/C8H11N/c1-6-3-4-
    8(9)5-7(6)2/h3-5H,9H2,1-2
    H3;
    DOLQYFPDPKPQSS-UHFFFAOYSA-N    		 Nc1cc(c(cc1)C)C; Cc1ccc(cc1C)N; Cc1ccc(N
    )cc1C    		 3,4-DIMETHYLANILINE
    3766
    34B    		 2 C8 H20 B10 N4 InChI=1S/C8H20B10N4/c1-3-
    4(5(19)22-6(20)21-3)2-8-7
    -9(8)11(7)12(7)10(7,8)14(
    8)13(8,9)15(9,11)17(11,12
    )16(10,12,14)18(13,14,15)
    17/h7,9-18H,2H2,1H3,(H4,1
    9,20,21,22);
    KWXMVDFGVQUJHY-UHFFFAOYSA-N    		 [BH]1234[BH]567[BH]189[BH]212[BH]33%10[B
    H]454[BH]656[BH]787[BH]911[CH]232[BH]4%1
    05C7612Cc1c(nc(nc1N)N)C; Cc1nc(N)nc(N)c1
    C[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[
    BH]69%15[BH]%12%16%17[BH]%13%18%19[BH]%1
    0%14%20[BH]27%11[BH]3%18%20[CH]4%16%19[B
    H]58%15%17; n1c(c(c(nc1N)N)CC%17%18%19%2
    0B7%169B26%14B345B2%15%12B3%13%10B4%118B
    567C89%20B%10%11%19B%12%13%18B%14%15%16%
    17)C    		 2,4-DIAMINO-5-(1-O-CARBORANYLMETHYL)-6-METHYLPYRIMIDINE
    3767
    34C
    DB02773
    ZINC000003871464    		 2 C11 H13 Cl O3 InChI=1S/C11H13ClO3/c1-2-
    5-15-10-4-3-8(6-9(10)12)7
    -11(13)14/h3-4,6H,2,5,7H2
    ,1H3,(H,13,14);
    QEJHPAGTOOIBFT-UHFFFAOYSA-N    		 CCCOc1ccc(cc1Cl)CC(=O)O; CCCOc1ccc(CC(O)
    =O)cc1Cl; Clc1cc(ccc1OCCC)CC(=O)O    		 (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID
    3768
    34D
    CHEMBL95308
    ZINC000000388546    		 1 C7 H6 O4 InChI=1S/C7H6O4/c8-5-1-4(
    7(10)11)2-6(9)3-5/h1-3,8-
    9H,(H,10,11);
    UYEMGAFJOZZIFP-UHFFFAOYSA-N    		 OC(=O)c1cc(O)cc(O)c1; O=C(O)c1cc(O)cc(O)
    c1; c1c(cc(cc1O)O)C(=O)O    		 3,5-DIHYDROXYBENZOATE
    3769
    34E
    ZINC000263620671    		 0 C13 H27 N3 O3 InChI=1S/C13H27N3O3/c1-11
    (12(14-2)13(17)18)10-16-6
    -4-15(5-7-16)8-9-19-3/h11
    -12,14H,4-10H2,1-3H3,(H,1
    7,18)/t11-,12+/m1/s1;
    KSHUFKQZYPCTRB-NEPJUHHUSA-N    		 C[C@H](CN1CCN(CC1)CCOC)[C@@H](C(=O)O)NC;
    O=C(O)C(NC)C(C)CN1CCN(CCOC)CC1; CC(CN1C
    CN(CC1)CCOC)C(C(=O)O)NC; CN[CH]([CH](C)C
    N1CCN(CCOC)CC1)C(O)=O; CN[C@@H]([C@H](C)
    CN1CCN(CCOC)CC1)C(O)=O    		 (3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
    3770
    34F
    ZINC000028572271    		 2 C10 H12 Cl2 N O5 P InChI=1S/C10H12Cl2NO5P/c1
    1-8-2-1-7(5-9(8)12)10(19(
    16,17)18)3-4-13(15)6-14/h
    1-2,5-6,10,15H,3-4H2,(H2,
    16,17,18)/t10-/m0/s1;
    AJGPMMOCRYQLNY-JTQLQIEISA-N    		 c1cc(c(cc1[C@H](CCN(C=O)O)P(=O)(O)O)Cl)C
    l; c1cc(c(cc1C(CCN(C=O)O)P(=O)(O)O)Cl)Cl
    ; ON(CC[C@@H](c1ccc(Cl)c(Cl)c1)[P](O)(O)
    =O)C=O; ON(CC[CH](c1ccc(Cl)c(Cl)c1)[P](O
    )(O)=O)C=O    		 (1S)-1-(3,4-DICHLOROPHENYL)-3-[FORMYL(HYDROXY)AMINO]PROPYL}PHOSPHONIC ACID
    3771
    34G
    ZINC000000898523    		 0 C29 H40 N2 O4 InChI=1S/C29H40N2O4/c1-6-
    18-17-31-10-8-20-14-27(33
    -3)29(35-5)16-23(20)25(31
    )12-21(18)11-24-22-15-28(
    34-4)26(32-2)13-19(22)7-9
    -30-24/h13-16,18,21,24-25
    ,30H,6-12,17H2,1-5H3/t18-
    ,21-,24+,25-/m1/s1;
    AUVVAXYIELKVAI-TXQMCKRASA-N    		 CC[C@@H]1CN2CCc3cc(c(cc3[C@H]2C[C@H]1C[C
    @H]4c5cc(c(cc5CCN4)OC)OC)OC)OC; CCC1CN2C
    Cc3cc(c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC)
    OC)OC; CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2
    C[CH]1C[CH]4NCCc5cc(OC)c(OC)cc45; O(c1cc
    2c(cc1OC)C(NCC2)CC5CC4c3c(cc(OC)c(OC)c3)
    CCN4CC5CC)C; CC[C@@H]1CN2CCc3cc(OC)c(OC)
    cc3[C@H]2C[C@H]1C[C@@H]4NCCc5cc(OC)c(OC)
    cc45    		 emetine;
    (3beta,14beta)-6',7',10,11-tetramethoxyemetan
    3772
    34H
    ZINC000000402938    		 4 C9 H10 O4 InChI=1S/C9H10O4/c10-7-3-
    1-6(2-4-7)5-8(11)9(12)13/
    h1-4,8,10-11H,5H2,(H,12,1
    3)/t8-/m1/s1;
    JVGVDSSUAVXRDY-MRVPVSSYSA-N    		 O=C(O)C(O)Cc1ccc(O)cc1; c1cc(ccc1C[C@H](
    C(=O)O)O)O; O[C@H](Cc1ccc(O)cc1)C(O)=O;
    c1cc(ccc1CC(C(=O)O)O)O; O[CH](Cc1ccc(O)c
    c1)C(O)=O    		 (2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID
    3773
    34I
    CHEMBL1682015
    ZINC000066077420    		 1 C18 H14 N6 O2 S InChI=1S/C18H14N6O2S/c19-
    7-12-9-27-18(16(12)17-20-
    10-21-23-17)22-14(25)8-24
    -13-4-2-1-3-11(13)5-6-15(
    24)26/h1-4,9-10H,5-6,8H2,
    (H,22,25)(H,20,21,23);
    WNRCGOJLZOLSJN-UHFFFAOYSA-N    		 c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N
    )c4[nH]ncn4; N#Cc2c(c1ncnn1)c(sc2)NC(=O)
    CN4c3ccccc3CCC4=O; O=C(CN1C(=O)CCc2ccccc
    12)Nc3scc(C#N)c3c4[nH]ncn4    		 N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
    3774
    34J
    ZINC000098208391    		 1 C18 H15 Cl2 N5 O4 S InChI=1S/C18H15Cl2N5O4S/c
    19-11-3-2-10(7-12(11)20)1
    5-8-30-18(22-15)24-23-14(
    17(26)27)5-9-1-4-13(21)16
    (6-9)25(28)29/h1-4,6-8,14
    ,23H,5,21H2,(H,22,24)(H,2
    6,27)/t14-/m0/s1;
    XPSGVIWZSZWGCS-AWEZNQCLSA-N    		 c1cc(c(cc1C[C@@H](C(=O)O)NNc2nc(cs2)c3cc
    c(c(c3)Cl)Cl)N(=O)=O)N; O=N(=O)c1c(N)ccc
    (c1)CC(NNc2nc(cs2)c3ccc(Cl)c(Cl)c3)C(=O)
    O; c1cc(c(cc1CC(C(=O)O)NNc2nc(cs2)c3ccc(
    c(c3)Cl)Cl)N(=O)=O)N; Nc1ccc(C[CH](NNc2s
    cc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N](=O)
    =O; Nc1ccc(C[C@H](NNc2scc(n2)c3ccc(Cl)c(
    Cl)c3)C(O)=O)cc1[N](=O)=O    		 (2S)-3-(4-amino-3-nitrophenyl)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl}propanoic acid
    3775
    34K
    CHEMBL3310364
    ZINC000098208392    		 1 C18 H13 Br N4 O4 S InChI=1S/C18H13BrN4O4S/c1
    9-13-7-5-11(6-8-13)15-10-
    28-18(20-15)22-21-14(17(2
    4)25)9-12-3-1-2-4-16(12)2
    3(26)27/h1-8,10H,9H2,(H,2
    0,22)(H,24,25)/b21-14+;
    OHRDQFFRIALSLB-KGENOOAVSA-N    		 OC(=O)C(Cc1ccccc1[N](=O)=O)=NNc2scc(n2)c
    3ccc(Br)cc3; O=N(=O)c1ccccc1CC(=N/Nc2nc(
    cs2)c3ccc(Br)cc3)\C(=O)O; c1ccc(c(c1)C/C
    (=N\Nc2nc(cs2)c3ccc(cc3)Br)/C(=O)O)N(=O)
    =O; c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(cc3)
    Br)C(=O)O)N(=O)=O; OC(=O)\C(Cc1ccccc1[N]
    (=O)=O)=N\Nc2scc(n2)c3ccc(Br)cc3    		 (2E)-2-{2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
    3776
    34L
    CHEMBL235641
    ZINC000004908387    		 1 C13 H8 N4 O S InChI=1S/C13H8N4OS/c18-13
    -8(3-7-4-14-5-15-7)11-9(1
    7-13)1-2-10-12(11)19-6-16
    -10/h1-6H,(H,14,15)(H,17,
    18)/b8-3-;
    VFBGXTUGODTSPK-BAQGIRSFSA-N    		 c1cc2c(c3c1ncs3)C(=Cc4cnc[nH]4)C(=O)N2;
    O=C\1Nc4c(C/1=C\c2cncn2)c3scnc3cc4; c1cc
    2c(c3c1ncs3)/C(=C/c4cnc[nH]4)/C(=O)N2; O
    =C1Nc2ccc3ncsc3c2C1=Cc4[nH]cnc4; O=C1Nc2
    ccc3ncsc3c2/C1=C/c4[nH]cnc4    		 (8Z)-8-(1H-imidazol-5-ylmethylidene)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
    3777
    34M
    CHEMBL1898239
    ZINC000006804365    		 2 C20 H19 N5 O3 S InChI=1S/C20H19N5O3S/c1-1
    3-22-23-20(25(13)15-6-10-
    17(27-3)11-7-15)29-12-18-
    21-19(24-28-18)14-4-8-16(
    26-2)9-5-14/h4-11H,12H2,1
    -3H3;
    LQZSHPITKSPDLC-UHFFFAOYSA-N    		 COc1ccc(cc1)n2c(C)nnc2SCc3onc(n3)c4ccc(O
    C)cc4; n1c(onc1c2ccc(OC)cc2)CSc4nnc(n4c3
    ccc(OC)cc3)C; Cc1nnc(n1c2ccc(cc2)OC)SCc3
    nc(no3)c4ccc(cc4)OC    		 3-(4-methoxyphenyl)-5-({[4-(4-methoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-1,2,4-oxadiazole
    3778
    34N
    CHEMBL556717
    ZINC000039299563    		 1 C24 H21 F N2 O3 S InChI=1S/C24H21FN2O3S/c1-
    31(29,30)22-12-8-19(9-13-
    22)23(18-6-10-21(25)11-7-
    18)14-15-27-24(28)20-4-2-
    17(16-26)3-5-20/h2-13,23H
    ,14-15H2,1H3,(H,27,28)/t2
    3-/m0/s1;
    OXJGQTIVCHEXQS-QHCPKHFHSA-N    		 CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c2ccc
    (cc2)C#N)c3ccc(cc3)F; C[S](=O)(=O)c1ccc(
    cc1)[CH](CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)c
    c3; CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c2ccc(
    cc2)C#N)c3ccc(cc3)F; C[S](=O)(=O)c1ccc(c
    c1)[C@@H](CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)
    cc3; O=S(=O)(c1ccc(cc1)C(c2ccc(F)cc2)CCN
    C(=O)c3ccc(C#N)cc3)C    		 4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]propyl}benzamide
    3779
    34O
    CHEMBL456218
    DB07014
    ZINC000002618029    		 2 C17 H13 F N2 O4 S InChI=1S/C17H13FN2O4S/c1-
    21-13-4-2-10(6-12(13)18)8
    -25-17-20-19-16(24-17)11-
    3-5-14-15(7-11)23-9-22-14
    /h2-7H,8-9H2,1H3;
    TUTZKAQTSPMEBI-UHFFFAOYSA-N    		 COc1ccc(CSc2oc(nn2)c3ccc4OCOc4c3)cc1F; F
    c1c(OC)ccc(c1)CSc2nnc(o2)c3ccc4OCOc4c3;
    COc1ccc(cc1F)CSc2nnc(o2)c3ccc4c(c3)OCO4    		 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxybenzyl)sulfanyl]-1,3,4-oxadiazole
    3780
    34P
    ZINC000016052024    		 1 C21 H32 N6 O4 S InChI=1S/C21H32N6O4S/c22-
    19(23)15-12-32-17(26-15)1
    0-25-20(30)16-7-4-8-27(16
    )21(31)14(24-11-18(28)29)
    9-13-5-2-1-3-6-13/h12-14,
    16,24H,1-11H2,(H3,22,23)(
    H,25,30)(H,28,29)/t14-,16
    +/m1/s1;
    MIEXIWNUQBMNML-ZBFHGGJFSA-N    		 [H]/N=C(/c1csc(n1)CNC(=O)[C@@H]2CCCN2C(=
    O)[C@@H](CC3CCCCC3)NCC(=O)O)\N; c1c(nc(s
    1)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)NCC(=O)
    O)C(=N)N; O=C(NCc1nc(cs1)C(=[N@H])N)C3N(
    C(=O)C(NCC(=O)O)CC2CCCCC2)CCC3; NC(=N)c1
    csc(CNC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3
    )NCC(O)=O)n1; NC(=N)c1csc(CNC(=O)[C@@H]2
    CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)n1    		 N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)-AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L-PROLINAMIDE
    3781
    34Q
    CHEMBL1230044
    DB07015
    ZINC000038972784    		 1 C18 H21 N5 O2 InChI=1S/C18H21N5O2/c19-1
    3-11-23(10-12(13)17(24)22
    -7-3-4-8-22)18(25)16-9-20
    -14-5-1-2-6-15(14)21-16/h
    1-2,5-6,9,12-13H,3-4,7-8,
    10-11,19H2/t12-,13+/m1/s1;
    XDSKICAQKGYYJF-OLZOCXBDSA-N    		 c1ccc2c(c1)ncc(n2)C(=O)N3C[C@H]([C@H](C3
    )N)C(=O)N4CCCC4; N[C@H]1CN(C[C@H]1C(=O)N
    2CCCC2)C(=O)c3cnc4ccccc4n3; O=C(N1CCCC1)
    C4C(N)CN(C(=O)c2nc3c(nc2)cccc3)C4; c1ccc
    2c(c1)ncc(n2)C(=O)N3CC(C(C3)N)C(=O)N4CCC
    C4; N[CH]1CN(C[CH]1C(=O)N2CCCC2)C(=O)c3c
    nc4ccccc4n3    		 (3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine
    3782
    34R
    ZINC000043100698    		 4 C30 H28 N6 O3 InChI=1S/C30H28N6O3/c1-38
    -25-16-19(15-23-17-33-30(
    32)35-29(23)31)14-21(28(2
    5)39-2)12-13-26(37)36-27(
    20-8-4-3-5-9-20)24-11-7-6
    -10-22(24)18-34-36/h3-14,
    16-18,27H,15H2,1-2H3,(H4,
    31,32,33,35)/b13-12+/t27-
    /m1/s1;
    NFQBNKYRVDDBSW-DBQZHCBRSA-N    		 COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N3N=Cc
    4ccccc4[C@H]3c5ccccc5)c1OC; COc1cc(Cc2cn
    c(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3c5
    ccccc5)c1OC; COc1cc(cc(c1OC)/C=C/C(=O)N2
    [C@@H](c3ccccc3C=N2)c4ccccc4)Cc5cnc(nc5N
    )N; O=C(\C=C\c1cc(cc(OC)c1OC)Cc2cnc(nc2N
    )N)N5N=Cc3ccccc3C5c4ccccc4; COc1cc(cc(c1
    OC)C=CC(=O)N2C(c3ccccc3C=N2)c4ccccc4)Cc5
    cnc(nc5N)N    		 (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one;
    (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
    3783
    34S
    ZINC000043100703    		 6 C30 H28 N6 O3 InChI=1S/C30H28N6O3/c1-38
    -25-16-19(15-23-17-33-30(
    32)35-29(23)31)14-21(28(2
    5)39-2)12-13-26(37)36-27(
    20-8-4-3-5-9-20)24-11-7-6
    -10-22(24)18-34-36/h3-14,
    16-18,27H,15H2,1-2H3,(H4,
    31,32,33,35)/b13-12+/t27-
    /m0/s1;
    NFQBNKYRVDDBSW-QSRYBZNWSA-N    		 COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4c
    cccc4[CH]3c5ccccc5)c1OC; COc1cc(Cc2cnc(N
    )nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3c
    5ccccc5)c1OC; O=C(\C=C\c1cc(cc(OC)c1OC)C
    c2cnc(nc2N)N)N5N=Cc3ccccc3C5c4ccccc4; CO
    c1cc(cc(c1OC)C=CC(=O)N2C(c3ccccc3C=N2)c4
    ccccc4)Cc5cnc(nc5N)N; COc1cc(cc(c1OC)/C=
    C/C(=O)N2[C@H](c3ccccc3C=N2)c4ccccc4)Cc5
    cnc(nc5N)N    		 (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one;
    (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
    3784
    34T
    DB07016
    ZINC000053683775    		 0 C10 H13 N O2 S InChI=1S/C10H13NO2S/c1-7-
    5-8-3-2-4-9(14(12)13)10(8
    )11-6-7/h2-4,7,11,14H,5-6
    H2,1H3/t7-/m1/s1;
    VVVJJANGXMGMGC-SSDOTTSWSA-N    		 C[CH]1CNc2c(C1)cccc2[SH](=O)=O; CC1Cc2cc
    cc(c2NC1)S(=O)=O; C[C@@H]1Cc2cccc(c2NC1)
    S(=O)=O; C[C@H]1CNc2c(C1)cccc2[SH](=O)=O    		 (3R)-8-(dioxidosulfanyl)-3-methyl-1,2,3,4-tetrahydroquinoline
    3785
    34U
    CHEMBL4303508
    ZINC000006717217    		 2 C24 H27 N5 O2 InChI=1S/C24H27N5O2/c1-30
    -13-14-31-19-6-7-21-20(15
    -19)26-16-29(21)23-8-5-17
    -3-2-4-22(24(17)27-23)28-
    11-9-18(25)10-12-28/h2-8,
    15-16,18H,9-14,25H2,1H3;
    DEEOXSOLTLIWMG-UHFFFAOYSA-N    		 O(C)CCOc1cc2ncn(c2cc1)c4nc3c(cccc3cc4)N5
    CCC(N)CC5; COCCOc1ccc2n(cnc2c1)c3ccc4ccc
    c(N5CCC(N)CC5)c4n3; COCCOc1ccc2c(c1)ncn2
    c3ccc4cccc(c4n3)N5CCC(CC5)N    		 1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine
    3786
    34V    		 2 C5 H10 O5 InChI=1S/C5H10O5/c6-2-5(9
    )4(8)3(7)1-10-5/h3-4,6-9H
    ,1-2H2/t3-,4-,5-/m0/s1;
    LQXVFWRQNMEDEE-YUPRTTJUSA-N    		 C1[C@@H]([C@@H]([C@@](O1)(CO)O)O)O; OCC1
    (O)OCC(O)C1O; C1C(C(C(O1)(CO)O)O)O; OC[C
    @]1(O)OC[C@H](O)[C@@H]1O; OC[C]1(O)OC[CH
    ](O)[CH]1O    		 beta-L-ribulofuranose;
    beta-L-ribulose;
    L-ribulose;
    ribulose
    3787
    34W
    CHEMBL4289017
    DB13059
    ZINC000043196229    		 5 C23 H25 F3 N6 O2 InChI=1S/C23H25F3N6O2/c1-
    12(33)27-11-20(34)32-18-7
    -8-19(32)16-9-14(5-6-15(1
    6)18)30-22-28-10-17(23(24
    ,25)26)21(31-22)29-13-3-2
    -4-13/h5-6,9-10,13,18-19H
    ,2-4,7-8,11H2,1H3,(H,27,3
    3)(H2,28,29,30,31)/t18-,1
    9+/m0/s1;
    RYYNGWLOYLRZLK-RBUKOAKNSA-N    		 CC(=O)NCC(=O)N1[CH]2CC[CH]1c3cc(Nc4ncc(c
    (NC5CCC5)n4)C(F)(F)F)ccc23; CC(=O)NCC(=O
    )N1[C@H]2CC[C@@H]1c3cc(Nc4ncc(c(NC5CCC5)
    n4)C(F)(F)F)ccc23; FC(F)(F)c1c(nc(nc1)Nc
    2cc3c(cc2)C4N(C(=O)CNC(=O)C)C3CC4)NC5CCC
    5; CC(=O)NCC(=O)N1C2CCC1c3c2ccc(c3)Nc4nc
    c(c(n4)NC5CCC5)C(F)(F)F; CC(=O)NCC(=O)N1
    [C@H]2CC[C@@H]1c3c2ccc(c3)Nc4ncc(c(n4)NC
    5CCC5)C(F)(F)F    		 N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide
    3788
    34X
    CHEMBL3989093
    ZINC000009338279    		 4 C16 H14 F N5 O InChI=1S/C16H14FN5O/c17-1
    2-8-4-5-9-13(12)20-16(23)
    21-22-10-14(19-15(22)18)1
    1-6-2-1-3-7-11/h1-10H,(H2
    ,18,19)(H2,20,21,23);
    FMZIYXRGFBYERG-UHFFFAOYSA-N    		 c1ccc(cc1)c2cn(c(n2)N)NC(=O)Nc3ccccc3F;
    O=C(Nn1cc(nc1N)c2ccccc2)Nc3ccccc3F; Nc1n
    c(cn1NC(=O)Nc2ccccc2F)c3ccccc3    		 1-(2-AMINO-4-PHENYLIMIDAZOL-1-YL)-3-(2-FLUOROPHENYL)UREA
    3789
    34Y
    CHEMBL3810133
    ZINC000584904660    		 1 C30 H36 N8 O3 InChI=1S/C30H36N8O3/c1-19
    (2)26-17-28(36-41-26)33-3
    0(40)31-24-10-9-23(15-20(
    24)3)25-16-27(35-34-25)32
    -29(39)22-7-5-21(6-8-22)1
    8-38-13-11-37(4)12-14-38/
    h5-10,15-17,19H,11-14,18H
    2,1-4H3,(H2,31,33,36,40)(
    H2,32,34,35,39);
    DGTHZVANBQORTH-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)Nc2cc(on2)C(C)C)c3cc([nH
    ]n3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C; C(c5on
    c(NC(Nc1ccc(cc1C)c4cc(NC(=O)c2ccc(cc2)CN
    3CCN(CC3)C)nn4)=O)c5)(C)C; CC(C)c1onc(NC
    (=O)Nc2ccc(cc2C)c3cc([nH]n3)NC(=O)c4ccc(
    CN5CCN(C)CC5)cc4)c1    		 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide
    3790
    34Z
    CHEMBL21015
    ZINC000000388271    		 3 C7 H4 Cl2 O2 InChI=1S/C7H4Cl2O2/c8-5-2
    -1-4(7(10)11)3-6(5)9/h1-3
    H,(H,10,11);
    VPHHJAOJUJHJKD-UHFFFAOYSA-N    		 Clc1ccc(C(=O)O)cc1Cl; OC(=O)c1ccc(Cl)c(C
    l)c1; c1cc(c(cc1C(=O)O)Cl)Cl    		 3,4-dichlorobenzoate
    3791
    351
    CHEMBL563292
    ZINC000039203035    		 2 C33 H27 N5 O2 InChI=1S/C33H27N5O2/c34-1
    9-22-13-15-23(16-14-22)25
    -18-28-29(21-36-32(28)35-
    20-25)24-7-6-8-26(17-24)3
    7-33(39)38-30-11-4-5-12-3
    1(30)40-27-9-2-1-3-10-27/
    h1-18,20-21H,19,34H2,(H,3
    5,36)(H2,37,38,39);
    KSTUYVHCHCYOAB-UHFFFAOYSA-N    		 O=C(Nc2ccccc2Oc1ccccc1)Nc6cccc(c4c3cc(cn
    c3nc4)c5ccc(cc5)CN)c6; NCc1ccc(cc1)c2cnc
    3[nH]cc(c4cccc(NC(=O)Nc5ccccc5Oc6ccccc6)
    c4)c3c2; c1ccc(cc1)Oc2ccccc2NC(=O)Nc3ccc
    c(c3)c4c[nH]c5c4cc(cn5)c6ccc(cc6)CN    		 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
    3792
    352
    CHEMBL455907
    DB07017
    ZINC000039205342    		 4 C15 H19 F N2 O2 S InChI=1S/C15H19FN2O2S/c1-
    9(10-5-7-11(16)8-6-10)17-
    13-18-12(19)15(4,21-13)14
    (2,3)20/h5-9,20H,1-4H3,(H
    ,17,18,19)/t9-,15+/m0/s1;
    HYVZYASDRIAOPU-BJOHPYRUSA-N    		 C[C@@H](c1ccc(cc1)F)NC2=NC(=O)[C@](S2)(C
    )C(C)(C)O; C[C@H](NC1=NC(=O)[C@@](C)(S1)
    C(C)(C)O)c2ccc(F)cc2; C[CH](NC1=NC(=O)[C
    ](C)(S1)C(C)(C)O)c2ccc(F)cc2; O=C1N=C(SC
    1(C)C(O)(C)C)NC(c2ccc(F)cc2)C; CC(c1ccc(
    cc1)F)NC2=NC(=O)C(S2)(C)C(C)(C)O    		 (5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one
    3793
    353
    CHEMBL460702
    DB12064
    ZINC000039716080    		 2 C25 H19 Cl F2 N4 O4 InChI=1S/C25H19ClF2N4O4/c
    1-2-35-19-10-12-32(16-6-3
    -14(27)4-7-16)25(34)21(19
    )24(33)31-15-5-8-18(17(28
    )13-15)36-20-9-11-30-23(2
    9)22(20)26/h3-13H,2H2,1H3
    ,(H2,29,30)(H,31,33);
    VNBRGSXVFBYQNN-UHFFFAOYSA-N    		 Clc4c(nccc4Oc1ccc(cc1F)NC(=O)C3=C(OCC)C=
    CN(c2ccc(F)cc2)C3=O)N; CCOC1=C(C(=O)N(C=
    C1)c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4ccn
    c(c4Cl)N; CCOC1=C(C(=O)Nc2ccc(Oc3ccnc(N)
    c3Cl)c(F)c2)C(=O)N(C=C1)c4ccc(F)cc4    		 N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
    3794
    354    		 4 C20 H23 N5 O8 S InChI=1S/C20H23N5O8S/c21-
    20-23-14-6-5-12(9-13(14)1
    8(29)24-20)34(32,33)25-11
    -3-1-10(2-4-11)17(28)22-1
    5(19(30)31)7-8-16(26)27/h
    1-6,9,15,17,22,25,28,32-3
    3H,7-8H2,(H,26,27)(H,30,3
    1)(H3,21,23,24,29)/t15-,1
    7?/m0/s1;
    JWYUKMCUDBSRPA-MYJWUSKBSA-N    		 O=C(O)C(NC(O)c1ccc(cc1)NS(O)(O)c3cc2c(nc
    (nc2O)N)cc3)CCC(=O)O; c1cc(ccc1C(N[C@@H]
    (CCC(=O)O)C(=O)O)O)NS(c2ccc3c(c2)c(nc(n3
    )N)O)(O)O; Nc1nc(O)c2cc(ccc2n1)[S](O)(O)
    Nc3ccc(cc3)[C@H](O)N[C@@H](CCC(O)=O)C(O)
    =O; c1cc(ccc1C(NC(CCC(=O)O)C(=O)O)O)NS(c
    2ccc3c(c2)c(nc(n3)N)O)(O)O; Nc1nc(O)c2cc
    (ccc2n1)[S](O)(O)Nc3ccc(cc3)[CH](O)N[CH]
    (CCC(O)=O)C(O)=O    		 N-[(S)-(4-{[(2-AMINO-4-HYDROXYQUINAZOLIN-6-YL)(DIHYDROXY)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY)METHYL]-L-GLUTAMIC ACID
    3795
    355    		 1 C33 H33 N5 O4 InChI=1S/C33H33N5O4/c1-22
    -8-7-13-29-35-26(18-30(39
    )38(22)29)21-36-28-12-6-5
    -11-27(28)32(41)37(33(36)
    42)20-24-14-16-25(17-15-2
    4)31(40)34-19-23-9-3-2-4-
    10-23/h2-13,18,24-25H,14-
    17,19-21H2,1H3,(H,34,40)/
    t24-,25-;
    OYXCGADJIIHPMV-SOAUALDESA-N    		 CC1=CC=CC2=NC(=CC(=O)N12)CN3C(=O)N(C[CH]
    4CC[CH](CC4)C(=O)NCc5ccccc5)C(=O)c6ccccc
    36; O=C(NCc1ccccc1)C2CCC(CC2)CN4C(=O)c3c
    (cccc3)N(C4=O)CC=5N=C6C=CC=C(N6C(=O)C=5)
    C; CC1=CC=CC2=NC(=CC(=O)N12)CN3C(=O)N(C[
    C@@H]4CC[C@H](CC4)C(=O)NCc5ccccc5)C(=O)c
    6ccccc36; CC1=CC=CC2=NC(=CC(=O)N12)CN3c4
    ccccc4C(=O)N(C3=O)CC5CCC(CC5)C(=O)NCc6cc
    ccc6    		 trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide
    3796
    356
    CHEMBL237500
    DB08882
    ZINC000003820029    		 6 C25 H28 N8 O2 InChI=1S/C25H28N8O2/c1-4-
    5-13-32-21-22(29-24(32)31
    -12-8-9-17(26)14-31)30(3)
    25(35)33(23(21)34)15-20-2
    7-16(2)18-10-6-7-11-19(18
    )28-20/h6-7,10-11,17H,8-9
    ,12-15,26H2,1-3H3/t17-/m1
    /s1;
    LTXREWYXXSTFRX-QGZVFWFLSA-N    		 CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n
    3)C(=O)c12)N5CCC[C@@H](N)C5; CC#CCn1c2c(
    nc1N3CCCC(C3)N)N(C(=O)N(C2=O)Cc4nc(c5ccc
    cc5n4)C)C; CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(
    C)c4ccccc4n3)C(=O)c12)N5CCC[CH](N)C5; CC
    #CCn1c2c(nc1N3CCC[C@H](C3)N)N(C(=O)N(C2=
    O)Cc4nc(c5ccccc5n4)C)C; O=C2N(c1nc(n(c1C
    (=O)N2Cc4nc3ccccc3c(n4)C)CC#CC)N5CCCC(N)
    C5)C    		 8-[(3R)-3-Aminopiperidin-1-yl]-7-but-2-yn-1-yl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-d ione;
    Linagliptin
    3797
    357
    CHEMBL177275
    DB07018
    ZINC000005886429    		 1 C20 H28 N2 O2 InChI=1S/C20H28N2O2/c1-6-
    17-15(3)21-20(23)19(22(4)
    10-11-24-5)18(17)13-16-9-
    7-8-14(2)12-16/h7-9,12H,6
    ,10-11,13H2,1-5H3,(H,21,2
    3);
    USWKTQVAABDFSY-UHFFFAOYSA-N    		 CCC1=C(C)NC(=O)C(=C1Cc2cccc(C)c2)N(C)CCO
    C; O=C1C(N(C)CCOC)=C(C(=C(N1)C)CC)Cc2ccc
    c(c2)C; CCC1=C(NC(=O)C(=C1Cc2cccc(c2)C)N
    (C)CCOC)C; CCC1=C(NC(=O)C(=C1Cc2cccc(c2)
    C)[N@@](C)CCOC)C    		 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE
    3798
    358
    CHEMBL564912
    DB01948
    ZINC000001553194    		 1 C26 H22 Cl2 F2 N2 O InChI=1S/C26H22Cl2F2N2O/c
    27-21-2-1-3-22(28)26(21)3
    2-24-13-16(15-8-10-31-11-
    9-15)12-20(19(24)6-7-25(3
    2)33)18-5-4-17(29)14-23(1
    8)30/h1-5,12-15,31H,6-11H
    2;
    VXIYTVJEIXMAQF-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)N2c3cc(cc(c3CCC2=O)c4ccc(
    cc4F)F)C5CCNCC5)Cl; Fc1ccc(c(F)c1)c2cc(c
    c3c2CCC(=O)N3c4c(Cl)cccc4Cl)C5CCNCC5; Fc
    1ccc(c(F)c1)c2cc(cc3N(C(=O)CCc23)c4c(Cl)
    cccc4Cl)C5CCNCC5    		 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERIDIN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE
    3799
    359
    ZINC000003989237    		 1 C34 H39 N7 O8 S InChI=1S/C34H39N7O8S/c1-2
    -50(47,48)41-29(33(44)40-
    28(12-13-30(35)42)32(43)3
    9-17-20-6-8-22(9-7-20)31(
    36)37)15-24-18-38-27-11-1
    0-25(16-26(24)27)49-19-21
    -4-3-5-23(14-21)34(45)46/
    h3-11,14,16,18,28-29,38,4
    1H,2,12-13,15,17,19H2,1H3
    ,(H2,35,42)(H3,36,37)(H,3
    9,43)(H,40,44)(H,45,46)/t
    28-,29+/m0/s1;
    UDNWHSWDIIAZDA-URLMMPGGSA-N    		 [H]N=C(c1ccc(cc1)CNC(=O)C(CCC(=O)N)NC(=O
    )C(Cc2c[nH]c3c2cc(cc3)OCc4cccc(c4)C(=O)O
    )NS(=O)(=O)CC)N; CC[S](=O)(=O)N[CH](Cc1c
    [nH]c2ccc(OCc3cccc(c3)C(O)=O)cc12)C(=O)N
    [CH](CCC(N)=O)C(=O)NCc4ccc(cc4)C(N)=N; [
    H]/N=C(/c1ccc(cc1)CNC(=O)[C@H](CCC(=O)N)
    NC(=O)[C@@H](Cc2c[nH]c3c2cc(cc3)OCc4cccc
    (c4)C(=O)O)NS(=O)(=O)CC)\N; CC[S](=O)(=O
    )N[C@H](Cc1c[nH]c2ccc(OCc3cccc(c3)C(O)=O
    )cc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc4ccc
    (cc4)C(N)=N; O=C(NCc1ccc(C(=[N@H])N)cc1)
    C(NC(=O)C(NS(=O)(=O)CC)Cc4c3cc(OCc2cc(C(
    =O)O)ccc2)ccc3nc4)CCC(=O)N    		 3-[[3-[(2R)-3-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-2-(ethylsulfonylamino)-3-oxo-propyl]-1H-indol-5-yl]oxymethyl]benzoic acid
    3800
    35A
    DB07019
    ZINC000016052369    		 1 C24 H33 N3 O4 S InChI=1S/C24H33N3O4S/c1-1
    7-8-10-18-6-5-7-19(12-18)
    15-24(2,25)23(28)31-16-20
    -13-21(11-9-17)26-22(14-2
    0)27(3)32(4,29)30/h5-7,12
    -14,17H,8-11,15-16,25H2,1
    -4H3/t17-,24-/m1/s1;
    QWDOKZPZLWNULU-MZNJEOGPSA-N    		 C[CH]1CCc2cccc(C[C](C)(N)C(=O)OCc3cc(CC1
    )nc(c3)N(C)[S](C)(=O)=O)c2; O=S(=O)(N(c1
    nc3cc(c1)COC(=O)C(N)(C)Cc2cccc(c2)CCC(CC
    3)C)C)C; C[C@@H]1CCc2cccc(C[C@@](C)(N)C(
    =O)OCc3cc(CC1)nc(c3)N(C)[S](C)(=O)=O)c2;
    C[C@@H]1CCc2cccc(c2)C[C@@](C(=O)OCc3cc(
    nc(c3)[N@](C)S(=O)(=O)C)CC1)(C)N; CC1CCc
    2cccc(c2)CC(C(=O)OCc3cc(nc(c3)N(C)S(=O)(
    =O)C)CC1)(C)N    		 N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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