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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
    3801
    35B
    ZINC000033969095    		 1 C21 H23 Br N2 O6 S InChI=1S/C21H23BrN2O6S/c1
    -23-21(29)24(13-7-3-2-4-8
    -13)14-9-5-6-12(10-14)18-
    16(22)17(30-11-15(25)26)1
    9(31-18)20(27)28/h5-6,9-1
    0,13H,2-4,7-8,11H2,1H3,(H
    ,23,29)(H,25,26)(H,27,28);
    PXYOQUGPJYIRGZ-UHFFFAOYSA-N    		 O=C(NC)N(c1cccc(c1)c2sc(c(OCC(=O)O)c2Br)
    C(=O)O)C3CCCCC3; CNC(=O)N(c1cccc(c1)c2c(
    c(c(s2)C(=O)O)OCC(=O)O)Br)C3CCCCC3; CNC(
    =O)N(C1CCCCC1)c2cccc(c2)c3sc(C(O)=O)c(OC
    C(O)=O)c3Br    		 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(methylcarbamoyl)amino]phenyl}thiophene-2-carboxylic acid
    3802
    35C
    ZINC000000404074    		 2 C6 H4 Cl2 O2 InChI=1S/C6H4Cl2O2/c7-3-1
    -4(8)6(10)5(9)2-3/h1-2,9-
    10H;
    XSXYVLIPQMXCBV-UHFFFAOYSA-N    		 c1c(cc(c(c1O)O)Cl)Cl; Oc1cc(Cl)cc(Cl)c1O
    ; Clc1cc(Cl)cc(O)c1O    		 3,5-dichlorobenzene-1,2-diol
    3803
    35D
    CHEMBL3356684
    ZINC000096168870    		 2 C27 H27 N5 O2 InChI=1S/C27H27N5O2/c1-18
    (33)31-14-12-20(13-15-31)
    26-27(30-24-9-5-4-8-23(24
    )29-26)34-21-16-32(17-21)
    25-11-10-19-6-2-3-7-22(19
    )28-25/h2-11,20-21H,12-17
    H2,1H3;
    VSJCZYGHEFDAJZ-UHFFFAOYSA-N    		 O=C(N6CCC(c4nc5c(nc4OC3CN(c1nc2c(cc1)ccc
    c2)C3)cccc5)CC6)C; CC(=O)N1CCC(CC1)c2nc3
    ccccc3nc2OC4CN(C4)c5ccc6ccccc6n5; CC(=O)
    N1CCC(CC1)c2c(nc3ccccc3n2)OC4CN(C4)c5ccc
    6ccccc6n5    		 1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone
    3804
    35E
    CHEMBL2180767
    ZINC000095573846    		 2 C22 H25 N5 O2 InChI=1S/C22H25N5O2/c28-1
    5-16-7-11-26(12-8-16)21-2
    2(24-10-9-23-21)29-18-13-
    27(14-18)20-6-5-17-3-1-2-
    4-19(17)25-20/h1-6,9-10,1
    6,18,28H,7-8,11-15H2;
    VIXNRMUNIQTMQR-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(n2)N3CC(C3)Oc4c(nccn4)N5C
    CC(CC5)CO; OCC1CCN(CC1)c2nccnc2OC3CN(C3)
    c4ccc5ccccc5n4; n4ccnc(OC3CN(c1nc2c(cc1)
    cccc2)C3)c4N5CCC(CC5)CO    		 [1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
    3805
    35F
    CHEMBL1230051
    DB07020
    ZINC000020149009    		 2 C20 H14 N6 O2 InChI=1S/C20H14N6O2/c27-2
    0(17-5-2-8-28-17)23-14-4-
    1-3-12(9-14)18-15-10-13(1
    9-21-11-22-26-19)6-7-16(1
    5)24-25-18/h1-11H,(H,23,2
    7)(H,24,25)(H,21,22,26);
    LMDMJDCLPIVGQD-UHFFFAOYSA-N    		 O=C(Nc1cccc(c1)c2n[nH]c3ccc(cc23)c4n[nH]
    cn4)c5occc5; c1cc(cc(c1)NC(=O)c2ccco2)c3
    c4cc(ccc4[nH]n3)c5nc[nH]n5; O=C(Nc4cc(c3
    nnc2ccc(c1ncnn1)cc23)ccc4)c5occc5    		 N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
    3806
    35G
    CHEMBL395336
    DB02315
    ZINC000004095501    		 16 C10 H12 N5 O7 P InChI=1S/C10H12N5O7P/c11-
    10-13-7-4(8(17)14-10)12-2
    -15(7)9-5(16)6-3(21-9)1-2
    0-23(18,19)22-6/h2-3,5-6,
    9,16H,1H2,(H,18,19)(H3,11
    ,13,14,17)/t3-,5-,6-,9-/m
    1/s1;
    ZOOGRGPOEVQQDX-UUOKFMHZSA-N    		 c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(N
    C2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@
    @H]4CO[P](O)(=O)O[C@H]4[C@H]3O; O=C4NC(=
    Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N; c1nc2c
    (n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=
    O)(O4)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O
    )N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O    		 GUANOSINE-3',5'-MONOPHOSPHATE
    3807
    35H
    ZINC000223872864    		 2 C23 H24 N2 O5 S InChI=1S/C23H24N2O5S/c1-2
    5(15-17-7-9-18(10-8-17)22
    (27)16-26)23(28)19-11-13-
    21(14-12-19)31(29,30)24-2
    0-5-3-2-4-6-20/h2-14,22,2
    4,26-27H,15-16H2,1H3/t22-
    /m1/s1;
    LJBXWGVECYNLLM-JOCHJYFZSA-N    		 O=S(=O)(Nc1ccccc1)c3ccc(C(=O)N(Cc2ccc(cc
    2)C(O)CO)C)cc3; CN(Cc1ccc(cc1)[C@@H](CO)
    O)C(=O)c2ccc(cc2)S(=O)(=O)Nc3ccccc3; CN(
    Cc1ccc(cc1)C(CO)O)C(=O)c2ccc(cc2)S(=O)(=
    O)Nc3ccccc3; CN(Cc1ccc(cc1)[CH](O)CO)C(=
    O)c2ccc(cc2)[S](=O)(=O)Nc3ccccc3; CN(Cc1
    ccc(cc1)[C@H](O)CO)C(=O)c2ccc(cc2)[S](=O
    )(=O)Nc3ccccc3    		 N-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(phenylsulfamoyl)benzamide
    3808
    35I
    ZINC000084710231    		 8 C27 H27 F3 N6 O3 InChI=1S/C27H27F3N6O3/c1-
    38-22-13-16(12-19-14-33-2
    6(32)35-25(19)31)11-17(24
    (22)39-2)7-8-23(37)36-21(
    9-10-27(28,29)30)20-6-4-3
    -5-18(20)15-34-36/h3-8,11
    ,13-15,21H,9-10,12H2,1-2H
    3,(H4,31,32,33,35)/b8-7+/
    t21-/m0/s1;
    YOZBLXHLSFVRNH-CQQBXOTJSA-N    		 FC(F)(F)CCC4c1c(cccc1)C=NN4C(=O)\C=C\c2c
    c(cc(OC)c2OC)Cc3cnc(nc3N)N; COc1cc(Cc2cn
    c(N)nc2N)cc(/C=C/C(=O)N3N=Cc4ccccc4[C@@H
    ]3CCC(F)(F)F)c1OC; COc1cc(Cc2cnc(N)nc2N)
    cc(C=CC(=O)N3N=Cc4ccccc4[CH]3CCC(F)(F)F)
    c1OC; COc1cc(cc(c1OC)C=CC(=O)N2C(c3ccccc
    3C=N2)CCC(F)(F)F)Cc4cnc(nc4N)N; COc1cc(c
    c(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3C=N2)CC
    C(F)(F)F)Cc4cnc(nc4N)N    		 (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl ]prop-2-en-1-one;
    (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-(3,3,3-trifluoropropyl)phthalazin-2(1H)-yl)pro p-2-en-1-one
    3809
    35J
    ZINC000147550509    		 5 C7 H8 N2 S InChI=1S/C7H8N2S/c10-6-9-
    5-7-2-1-3-8-4-7/h1-4,6H,5
    H2,(H,9,10);
    HIZAQBZIUYYGKR-UHFFFAOYSA-N    		 S=CNCc1cccnc1; c1cc(cnc1)CNC=S N-(pyridin-3-ylmethyl)thioformamide
    3810
    35K
    CHEMBL5177751
    ZINC000263620519    		 3 C12 H13 N3 O4 InChI=1S/C12H13N3O4/c13-7
    (12(18)19)3-1-6-2-4-8-9(5
    -6)15-11(17)10(16)14-8/h2
    ,4-5,7H,1,3,13H2,(H,14,16
    )(H,15,17)(H,18,19)/t7-/m
    0/s1;
    HOBORVHHDCBXLX-ZETCQYMHSA-N    		 N[CH](CCc1ccc2NC(=O)C(=O)Nc2c1)C(O)=O; O
    =C(O)C(N)CCc1ccc2c(c1)NC(=O)C(=O)N2; c1c
    c2c(cc1CCC(C(=O)O)N)NC(=O)C(=O)N2; N[C@@
    H](CCc1ccc2NC(=O)C(=O)Nc2c1)C(O)=O; c1cc
    2c(cc1CC[C@@H](C(=O)O)N)NC(=O)C(=O)N2    		 (2S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid
    3811
    35L    		 1 Fe4 S4 InChI=1S/4Fe.H2S.3S/h;;;;
    1H2;;;/q;;;+1;;;;/p-1;
    VLZDYWFLWFCPGV-UHFFFAOYSA-M    		 S.[Fe]S[Fe]S[Fe]S[Fe]; [S][Fe]1[S]2[Fe][
    S]3[Fe]2[S]1[Fe]3    		 IRON/SULFUR CLUSTER
    3812
    35M
    CHEMBL3775262
    ZINC000263620772    		 2 C19 H14 N2 O5 InChI=1S/C19H14N2O5/c22-1
    4-4-1-11(2-5-14)18(24)21-
    13-3-6-17(23)15(10-13)16-
    9-12(19(25)26)7-8-20-16/h
    1-10,22-23H,(H,21,24)(H,2
    5,26);
    MXKVATSZRALAIN-UHFFFAOYSA-N    		 OC(=O)c1ccnc(c1)c2cc(NC(=O)c3ccc(O)cc3)c
    cc2O; c1cc(ccc1C(=O)Nc2ccc(c(c2)c3cc(ccn
    3)C(=O)O)O)O    		 2-[5-[(4-hydroxyphenyl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid
    3813
    35N    		 0 C16 H16 Cu N4 InChI=1S/4C4H4N.Cu/c4*1-2
    -4-5-3-1;/h4*1-4H;/q4*-1;
    +4;
    OETWXTGZUZOMCR-UHFFFAOYSA-N    		 c1ccn(c1)[Cu](n2cccc2)(n3cccc3)n4cccc4 Copper(II) tetrapyrrole
    3814
    35O
    CHEMBL3360415
    ZINC000263621080    		 2 C20 H24 N6 O3 InChI=1S/C20H24N6O3/c1-12
    (18(27)23-13-7-9-15(29-2)
    10-8-13)22-20-24-17-16(19
    (28)25-20)11-21-26(17)14-
    5-3-4-6-14/h7-12,14H,3-6H
    2,1-2H3,(H,23,27)(H2,22,2
    4,25,28)/t12-/m1/s1;
    UBBCZBKJYNXHGT-GFCCVEGCSA-N    		 C[C@H](C(=O)Nc1ccc(cc1)OC)NC2=NC(=O)c3cn
    n(c3N2)C4CCCC4; COc1ccc(NC(=O)[C@@H](C)N
    C2=NC(=O)c3cnn(C4CCCC4)c3N2)cc1; COc1ccc
    (NC(=O)[CH](C)NC2=NC(=O)c3cnn(C4CCCC4)c3
    N2)cc1; O=C(Nc1ccc(OC)cc1)C(NC2=NC(=O)c3
    c(N2)n(nc3)C4CCCC4)C; CC(C(=O)Nc1ccc(cc1
    )OC)NC2=NC(=O)c3cnn(c3N2)C4CCCC4    		 N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide
    3815
    35P
    ZINC000016051987    		 4 C16 H20 N2 O5 S InChI=1S/C16H20N2O5S/c1-1
    6(2)13(15(21)22)18-14(24-
    16)11(8-19)17-12(20)9-23-
    10-6-4-3-5-7-10/h3-8,11,1
    3-14,18H,9H2,1-2H3,(H,17,
    20)(H,21,22)/t11-,13+,14-
    /m1/s1;
    OQVOJWZOUWGSDX-KWCYVHTRSA-N    		 CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)COc2
    ccccc2)C=O; CC1(C)S[C@@H](N[C@H]1C(O)=O)
    [C@H](NC(=O)COc2ccccc2)C=O; c1c(cccc1)OC
    C(=O)NC(C2NC(C(S2)(C)C)C(O)=O)C=O; CC1(C
    (NC(S1)C(C=O)NC(=O)COc2ccccc2)C(=O)O)C;
    CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CO
    c2ccccc2)C(=O)O)C    		 (2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid;
    OPEN FORM - PENICILLIN V
    3816
    35Q
    CHEMBL3798846
    ZINC000231558892    		 2 C29 H32 F3 N5 O3 InChI=1S/C29H32F3N5O3/c1-
    35-7-9-37(10-8-35)26-6-5-
    22(21-4-2-3-20(15-21)19-3
    6-11-13-40-14-12-36)16-25
    (26)34-28(39)23-18-33-27(
    38)17-24(23)29(30,31)32/h
    2-6,15-18H,7-14,19H2,1H3,
    (H,33,38)(H,34,39);
    DJOVLOYCGXNVPI-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3
    C(F)(F)F)c4cccc(c4)CN5CCOCC5; CN1CCN(CC1
    )c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c
    4cccc(CN5CCOCC5)c4    		 N-(4-(4-methylpiperazin-1-yl)-3'-(morpholinomethyl)-[1,1'-biphenyl]-3-yl)-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
    3817
    35R
    CHEMBL495727
    DB05169
    ZINC000038995988    		 8 C19 H23 N7 O2 InChI=1S/C19H23N7O2/c27-1
    9(21-13-2-3-13)24-16-10-2
    0-25-17(16)18-22-14-4-1-1
    2(9-15(14)23-18)11-26-5-7
    -28-8-6-26/h1,4,9-10,13H,
    2-3,5-8,11H2,(H,20,25)(H,
    22,23)(H2,21,24,27);
    LOLPPWBBNUVNQZ-UHFFFAOYSA-N    		 O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4ccc(CN5CCO
    CC5)cc4n3; c1cc2c(cc1CN3CCOCC3)nc([nH]2)
    c4c(c[nH]n4)NC(=O)NC5CC5; O=C(NC1CC1)Nc2
    cnnc2c3nc4cc(ccc4n3)CN5CCOCC5    		 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea
    3818
    35S
    CHEMBL3329614
    ZINC000098208393    		 1 C31 H32 Cl2 N2 O3 InChI=1S/C31H32Cl2N2O3/c1
    -3-27(26-9-5-8-25(34-26)1
    9-10-11-19)35-29(20-12-14
    -22(32)15-13-20)24(21-6-4
    -7-23(33)16-21)17-31(2,30
    (35)38)18-28(36)37/h4-9,1
    2-16,19,24,27,29H,3,10-11
    ,17-18H2,1-2H3,(H,36,37)/
    t24-,27+,29-,31-/m1/s1;
    QHQNRLZCHQCYRC-IEPITWRRSA-N    		 O=C(O)CC5(C(=O)N(C(c1nc(ccc1)C2CC2)CC)C(
    c3ccc(Cl)cc3)C(c4cccc(Cl)c4)C5)C; CCC(c1
    cccc(n1)C2CC2)N3C(C(CC(C3=O)(C)CC(=O)O)c
    4cccc(c4)Cl)c5ccc(cc5)Cl; CC[C@@H](c1ccc
    c(n1)C2CC2)N3[C@@H]([C@H](C[C@](C3=O)(C)
    CC(=O)O)c4cccc(c4)Cl)c5ccc(cc5)Cl; CC[CH
    ](N1[CH]([CH](C[C](C)(CC(O)=O)C1=O)c2ccc
    c(Cl)c2)c3ccc(Cl)cc3)c4cccc(n4)C5CC5; CC
    [C@H](N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1
    =O)c2cccc(Cl)c2)c3ccc(Cl)cc3)c4cccc(n4)C
    5CC5    		 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
    3819
    35T
    CHEMBL3125521
    ZINC000103243835    		 8 C29 H34 Cl2 N2 O5 S InChI=1S/C29H34Cl2N2O5S/c
    1-29(17-26(34)35)16-24(21
    -5-4-6-23(31)15-21)27(20-
    9-11-22(30)12-10-20)33(28
    (29)36)25(19-7-8-19)18-39
    (37,38)32-13-2-3-14-32/h4
    -6,9-12,15,19,24-25,27H,2
    -3,7-8,13-14,16-18H2,1H3,
    (H,34,35)/t24-,25-,27-,29
    -/m1/s1;
    JHVUPAFRBHMUAB-GCMXZSHTSA-N    		 C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O
    )(=O)N2CCCC2)C3CC3)c4ccc(cc4)Cl)c5cccc(c
    5)Cl)CC(=O)O; C[C]1(C[CH]([CH](N([CH](C[
    S](=O)(=O)N2CCCC2)C3CC3)C1=O)c4ccc(Cl)cc
    4)c5cccc(Cl)c5)CC(O)=O; C[C@@]1(C[C@@H](
    [C@H](N([C@H](C[S](=O)(=O)N2CCCC2)C3CC3)
    C1=O)c4ccc(Cl)cc4)c5cccc(Cl)c5)CC(O)=O;
    O=S(=O)(N1CCCC1)CC(N4C(=O)C(C)(CC(=O)O)C
    C(c2cccc(Cl)c2)C4c3ccc(Cl)cc3)C5CC5; CC1
    (CC(C(N(C1=O)C(CS(=O)(=O)N2CCCC2)C3CC3)c
    4ccc(cc4)Cl)c5cccc(c5)Cl)CC(=O)O    		 {(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(pyrrolidin-1-ylsulfonyl)ethyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
    3820
    35V
    ZINC000098208394    		 1 C19 H25 N O5 S InChI=1S/C19H25NO5S/c1-24
    -19-10-13(2-5-18(19)25-8-
    9-26)6-7-20-12-17(23)14-3
    -4-15(21)16(22)11-14/h2-5
    ,10-11,17,20-23,26H,6-9,1
    2H2,1H3/t17-/m0/s1;
    ABMSPPLJHILUDP-KRWDZBQOSA-N    		 COc1cc(ccc1OCCS)CCNC[C@@H](c2ccc(c(c2)O)
    O)O; O(c1ccc(cc1OC)CCNCC(O)c2ccc(O)c(O)c
    2)CCS; COc1cc(ccc1OCCS)CCNCC(c2ccc(c(c2)
    O)O)O; COc1cc(CCNC[CH](O)c2ccc(O)c(O)c2)
    ccc1OCCS; COc1cc(CCNC[C@H](O)c2ccc(O)c(O
    )c2)ccc1OCCS    		 4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol
    3821
    35W
    CHEMBL3628383
    ZINC000209051286    		 2 C21 H16 N6 InChI=1S/C21H16N6/c1-2-4-
    15(5-3-1)13-27-14-17(10-2
    5-27)18-11-23-21-20(18)26
    -19(12-24-21)16-6-8-22-9-
    7-16/h1-12,14H,13H2,(H,23
    ,24);
    DXPGARZCBUYRNE-UHFFFAOYSA-N    		 n1ccc(cc1)c2nc5c(nc2)ncc5c3cn(nc3)Cc4ccc
    cc4; c1ccc(cc1)Cn2cc(cn2)c3c[nH]c4c3nc(c
    n4)c5ccncc5; C(n1cc(cn1)c2c[nH]c3ncc(nc2
    3)c4ccncc4)c5ccccc5    		 7-(1-benzyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
    3822
    35X
    CHEMBL3628378
    ZINC000224561543    		 1 C17 H16 N6 InChI=1S/C17H16N6/c1-2-7-
    23-11-13(8-21-23)14-9-19-
    17-16(14)22-15(10-20-17)1
    2-3-5-18-6-4-12/h3-6,8-11
    H,2,7H2,1H3,(H,19,20);
    UEKKWQGHDYXDHX-UHFFFAOYSA-N    		 n1ccc(cc1)c3nc4c(c2cn(nc2)CCC)cnc4nc3; C
    CCn1cc(cn1)c2c[nH]c3c2nc(cn3)c4ccncc4; C
    CCn1cc(cn1)c2c[nH]c3ncc(nc23)c4ccncc4    		 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine
    3823
    35Y
    ZINC000098208395    		 0 C5 H8 N6 O3 InChI=1S/C5H8N6O3/c6-2(5(
    13)14)1-7-4(12)3-8-10-11-
    9-3/h2H,1,6H2,(H,7,12)(H,
    13,14)(H,8,9,10,11)/t2-/m
    0/s1;
    ULFSZHXWLBPMTO-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)NC(=O)c1[nH]nnn1; N[CH
    ](CNC(=O)c1[nH]nnn1)C(O)=O; C(C(C(=O)O)N
    )NC(=O)c1[nH]nnn1; O=C(NCC(C(=O)O)N)c1nn
    nn1; N[C@@H](CNC(=O)c1[nH]nnn1)C(O)=O    		 3-[(1H-tetrazol-5-ylcarbonyl)amino]-L-alanine
    3824
    35Z
    CHEMBL5083976    		 1 C25 H25 N5 O3 InChI=1S/C25H25N5O3/c1-3-
    21(31)30-11-8-25(9-12-30)
    15-27-24(32)18-14-20(28-2
    2(18)25)19-7-10-26-23(29-
    19)16-5-4-6-17(13-16)33-2
    /h3-7,10,13-14,28H,1,8-9,
    11-12,15H2,2H3,(H,27,32);
    XYZWQPFTGADMOX-UHFFFAOYSA-N    		 COc1cccc(c1)c2nccc(n2)c3[nH]c4c(c3)C(=O)
    NCC45CCN(CC5)C(=O)C=C; COc1cccc(c1)c2ncc
    c(n2)c3cc4c([nH]3)C5(CCN(CC5)C(=O)C=C)CN
    C4=O    		 2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
    3825
    361
    CHEMBL1194345
    DB07021
    ZINC000034809220    		 2 C16 H13 F3 N4 InChI=1S/C16H13F3N4/c17-1
    0-5-12(19)11(18)3-8(10)9-
    4-16-22-14-6-21-2-1-15(14
    )23(16)7-13(9)20/h1-3,5-6
    ,9,13H,4,7,20H2/t9-,13+/m
    1/s1;
    SOSYXEPELJIJHZ-RNCFNFMXSA-N    		 c1cncc2c1n3c(n2)C[C@@H]([C@H](C3)N)c4cc(
    c(cc4F)F)F; Fc1cc(c(F)cc1F)C4Cc3nc2cnccc
    2n3CC4N; c1cncc2c1n3c(n2)CC(C(C3)N)c4cc(
    c(cc4F)F)F; N[C@H]1Cn2c(C[C@@H]1c3cc(F)c
    (F)cc3F)nc4cnccc24; N[CH]1Cn2c(C[CH]1c3c
    c(F)c(F)cc3F)nc4cnccc24    		 (7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine
    3826
    362
    CHEMBL3628368
    ZINC000224490685    		 2 C14 H10 N6 InChI=1S/C14H10N6/c1-2-9(
    4-15-3-1)11-7-16-14-13(11
    )20-12(8-17-14)10-5-18-19
    -6-10/h1-8H,(H,16,17)(H,1
    8,19);
    PSBXDBLDXUYIFG-UHFFFAOYSA-N    		 c1cc(cnc1)c2c[nH]c3c2nc(cn3)c4c[nH]nc4;
    n2c4c(c1cccnc1)cnc4ncc2c3cnnc3; [nH]1cc(
    cn1)c2cnc3[nH]cc(c4cccnc4)c3n2    		 2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine
    3827
    363
    CHEMBL3628361
    ZINC000224512661    		 2 C9 H7 N5 InChI=1S/C9H7N5/c1-2-10-9
    -7(1)14-8(5-11-9)6-3-12-1
    3-4-6/h1-5H,(H,10,11)(H,1
    2,13);
    LTFQPYDMHBLAGZ-UHFFFAOYSA-N    		 [nH]1cc(cn1)c2cnc3[nH]ccc3n2; n1c3ccnc3n
    cc1c2cnnc2; c1c[nH]c2c1nc(cn2)c3c[nH]nc3    		 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine
    3828
    364
    CHEMBL200335
    ZINC000013643037    		 2 C19 H20 N O7 P2 InChI=1S/C19H19NO7P2/c21-
    19(28(22,23)24,29(25,26)2
    7)14-20-11-5-10-18(13-20)
    17-9-4-8-16(12-17)15-6-2-
    1-3-7-15/h1-13,21H,14H2,(
    H3-,22,23,24,25,26,27)/p+
    1;
    SFGYQDTXSJEVCC-UHFFFAOYSA-O    		 O=P(O)(O)C(O)(P(=O)(O)O)C[n+]3cccc(c2cc(
    c1ccccc1)ccc2)c3; c1ccc(cc1)c2cccc(c2)c3
    ccc[n+](c3)CC(O)(P(=O)(O)O)P(=O)(O)O; OC
    (C[n+]1cccc(c1)c2cccc(c2)c3ccccc3)([P](O
    )(O)=O)[P](O)(O)=O    		 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM;
    3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-BIS-PHOSPHONO-ETHYL)-PYRIDINIUM
    3829
    365    		 2 C21 H27 B N6 O10 P InChI=1S/C21H27BN6O10P/c2
    3-7-13-11-3-1-4-12(33-6-2
    -5-29)15(11)22(36-13)37-1
    7-14(8-34-39(30,31)32)35-
    21(18(17)38-22)28-10-27-1
    6-19(24)25-9-26-20(16)28/
    h1,3-4,9-10,13-14,17-18,2
    1,29H,2,5-8,23H2,(H2,24,2
    5,26)(H2,30,31,32)/q-1/p-
    2/t13-,14-,17-,18-,21-,22
    +/m1/s1;
    SQCWYVPZBCHHDX-ZKDXOGESSA-L    		 NC[CH]1O[B-]2(O[CH]3[CH](CO[P](O)(O)=O)O
    [CH]([CH]3O2)n4cnc5c(N)ncnc45)c6c(OCCCO)
    cccc16; [B-]12(c3c(cccc3OCCCO)[C@H](O1)C
    N)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c
    5ncnc6N)COP(=O)(O)O; NC[C@H]1O[B-]2(O[C@
    @H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O
    2)n4cnc5c(N)ncnc45)c6c(OCCCO)cccc16; [B-
    ]12(c3c(cccc3OCCCO)C(O1)CN)OC4C(OC(C4O2)
    n5cnc6c5ncnc6N)COP(=O)(O)O    		 [(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate;
    3-AMINOMETHYL-7-(3-HYDROXY-PROPOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL modified adenosine
    3830
    367
    DB07022
    ZINC000053683778    		 1 C21 H21 N3 O5 S InChI=1S/C21H21N3O5S/c22-
    20(23)15-9-8-14-4-2-7-19(
    18(14)13-15)24-21(26)16-5
    -1-6-17(12-16)30(27,28)29
    -11-3-10-25/h1-2,4-9,12-1
    3,25H,3,10-11H2,(H3,22,23
    )(H,24,26);
    PXERBGNIBOFZOW-UHFFFAOYSA-N    		 [H]/N=C(/c1ccc2cccc(c2c1)NC(=O)c3cccc(c3
    )S(=O)(=O)OCCCO)\N; [H]N=C(c1ccc2cccc(c2
    c1)NC(=O)c3cccc(c3)S(=O)(=O)OCCCO)N; NC(
    =N)c1ccc2cccc(NC(=O)c3cccc(c3)[S](=O)(=O
    )OCCCO)c2c1; O=S(=O)(OCCCO)c1cc(ccc1)C(=
    O)Nc3c2cc(C(=[N@H])N)ccc2ccc3    		 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE
    3831
    368
    DB07023
    ZINC000169748491    		 1 C18 H21 B N4 O5 InChI=1S/C18H21BN4O5/c20-
    18(21)23-9-16(27-17(25)13
    -2-1-7-22-8-13)12-3-5-14(
    6-4-12)19-26-11-15(10-24)
    28-19/h1-8,15-16,24H,9-11
    H2,(H4,20,21,23)/t15-,16+
    /m1/s1;
    HGLWHYRZHMOCMC-CVEARBPZSA-N    		 NC(=N)NC[C@H](OC(=O)c1cccnc1)c2ccc(cc2)B
    3OC[C@@H](CO)O3; O=C(OC(c1ccc(cc1)B2OCC(
    O2)CO)CNC(=[N@H])N)c3cccnc3; NC(=N)NC[CH
    ](OC(=O)c1cccnc1)c2ccc(cc2)B3OC[CH](CO)O
    3; [H]N=C(N)NCC(c1ccc(cc1)B2OCC(O2)CO)OC
    (=O)c3cccnc3; [H]/N=C(/N)\NC[C@@H](c1ccc
    (cc1)B2OC[C@H](O2)CO)OC(=O)c3cccnc3    		 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE
    3832
    369
    ZINC000033360190    		 2 C23 H18 O4 InChI=1S/C23H18O4/c1-14-1
    1-16-13-19(26)7-10-21(16)
    23(27-20-8-5-17(24)6-9-20
    )22(14)15-3-2-4-18(25)12-
    15/h2-13,24-26H,1H3;
    OKUBOIRIRQHVSM-UHFFFAOYSA-N    		 Cc1cc2cc(ccc2c(c1c3cccc(c3)O)Oc4ccc(cc4)
    O)O; Cc1cc2cc(O)ccc2c(Oc3ccc(O)cc3)c1c4c
    ccc(O)c4; O(c2c(c1cccc(O)c1)c(cc3c2ccc(O
    )c3)C)c4ccc(O)cc4    		 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphthalen-2-ol
    3833
    36A
    CHEMBL1230055
    ZINC000058633002    		 1 C21 H25 Cl N6 O5 S InChI=1S/C21H25ClN6O5S/c2
    2-12-3-1-2-11(6-12)7-24-1
    8-15-19(26-9-25-18)28(10-
    27-15)20-17(30)16(29)14(3
    3-20)8-34-5-4-13(23)21(31
    )32/h1-3,6,9-10,13-14,16-
    17,20,29-30H,4-5,7-8,23H2
    ,(H,31,32)(H,24,25,26)/t1
    3-,14+,16+,17+,20+/m0/s1;
    VGYBDYWAAOWMTJ-SWQDORGXSA-N    		 c1cc(cc(c1)Cl)CNc2c3c(ncn2)n(cn3)[C@H]4[
    C@@H]([C@@H]([C@H](O4)CSCC[C@@H](C(=O)O)
    N)O)O; N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3c(NCc4cccc(Cl)c4)ncnc23)C(O)=O;
    c1cc(cc(c1)Cl)CNc2c3c(ncn2)n(cn3)C4C(C(C
    (O4)CSCCC(C(=O)O)N)O)O; O=C(O)C(N)CCSCC4
    OC(n2cnc1c(ncnc12)NCc3cccc(Cl)c3)C(O)C4O
    ; N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O)n2cnc3c(NCc4cccc(Cl)c4)ncnc23)C(O)=O    		 (S)-2-amino-4-(((2S,3S,4R,5R)-5-(6-(3-chlorobenzylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylthio)butanoic acid
    3834
    36C
    CHEMBL1973996
    ZINC000001651376    		 2 C17 H11 F4 N3 O2 InChI=1S/C17H11F4N3O2/c18
    -11-4-1-9(2-5-11)8-22-15-
    14(16(25)26)23-12-6-3-10(
    17(19,20)21)7-13(12)24-15
    /h1-7H,8H2,(H,22,24)(H,25
    ,26);
    HUDWVBGXXJRCNV-UHFFFAOYSA-N    		 OC(=O)c1nc2ccc(cc2nc1NCc3ccc(F)cc3)C(F)(
    F)F; FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc
    3ccc(F)cc3; c1cc(ccc1CNc2c(nc3ccc(cc3n2)
    C(F)(F)F)C(=O)O)F    		 3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
    3835
    36D
    ZINC000263620605    		 0 C13 H20 N2 O4 S InChI=1S/C13H20N2O4S/c1-2
    -4-10(13(18)19)15-12(17)1
    1(16)9(14)7-8-5-3-6-20-8/
    h3,5-6,9-11,16H,2,4,7,14H
    2,1H3,(H,15,17)(H,18,19)/
    t9-,10-,11+/m0/s1;
    JIAWDFUANYGAGK-GARJFASQSA-N    		 CCCC(C(=O)O)NC(=O)C(C(Cc1cccs1)N)O; CCC[
    C@H](NC(=O)[C@H](O)[C@@H](N)Cc1sccc1)C(O
    )=O; CCC[C@@H](C(=O)O)NC(=O)[C@@H]([C@H]
    (Cc1cccs1)N)O; CCC[CH](NC(=O)[CH](O)[CH]
    (N)Cc1sccc1)C(O)=O; O=C(O)C(NC(=O)C(O)C(
    N)Cc1sccc1)CCC    		 N-[(2R,3S)-3-amino-2-hydroxy-4-(thiophen-2-yl)butanoyl]-L-norvaline
    3836
    36E
    CHEMBL55641
    ZINC000000073738    		 3 C8 H5 F3 N2 InChI=1S/C8H5F3N2/c9-8(10
    ,11)7-12-5-3-1-2-4-6(5)13
    -7/h1-4H,(H,12,13);
    MXFMPTXDHSDMTI-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)C(F)(F)F; FC(F)(F)c2
    nc1ccccc1n2; FC(F)(F)c1[nH]c2ccccc2n1    		 2-(trifluoromethyl)-1H-benzimidazole
    3837
    36F
    CHEMBL3640001
    ZINC000087613112    		 1 C24 H32 N6 O3 S InChI=1S/C24H32N6O3S/c1-1
    6-9-10-20-19(13-16)30(24(
    32)33-20)12-6-5-11-29-14-
    17(27-28-29)7-3-2-4-8-21-
    22-18(15-34-21)25-23(31)2
    6-22/h9-10,13-14,18,21-22
    H,2-8,11-12,15H2,1H3,(H2,
    25,26,31)/t18-,21-,22-/m0
    /s1;
    LIWDYWLHGFRYPL-NYVOZVTQSA-N    		 Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[C@@H]4SC[C
    @@H]5NC(=O)N[C@H]45)nn3)c2c1; Cc1ccc2c(c
    1)N(C(=O)O2)CCCCn3cc(nn3)CCCCCC4C5C(CS4)
    NC(=O)N5; Cc1ccc2c(c1)N(C(=O)O2)CCCCn3cc
    (nn3)CCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N
    5; Cc1ccc2OC(=O)N(CCCCn3cc(CCCCC[CH]4SC[
    CH]5NC(=O)N[CH]45)nn3)c2c1; O=C1NC2C(SCC
    2N1)CCCCCc3nnn(c3)CCCCN4c5cc(ccc5OC4=O)C    		 5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3H)-one
    3838
    36G
    ZINC000000318945    		 4 C17 H18 N2 O2 InChI=1S/C17H18N2O2/c1-21
    -16-11-5-3-9-14(16)18-17(
    20)19-12-6-8-13-7-2-4-10-
    15(13)19/h2-5,7,9-11H,6,8
    ,12H2,1H3,(H,18,20);
    VGJHYDGTJKYGLB-UHFFFAOYSA-N    		 O=C(Nc1ccccc1OC)N3c2ccccc2CCC3; COc1cccc
    c1NC(=O)N2CCCc3ccccc23; COc1ccccc1NC(=O)
    N2CCCc3c2cccc3    		 N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
    3839
    36H
    CHEMBL4447631    		 2 C25 H34 F N7 O InChI=1S/C25H34FN7O/c1-17
    (2)33-16-19(15-28-33)24-1
    8(3)14-27-25(30-24)29-20-
    5-6-23(22(26)13-20)32-9-7
    -21(8-10-32)31(4)11-12-34
    /h5-6,13-17,21,34H,7-12H2
    ,1-4H3,(H,27,29,30);
    CVLXNRIQVFIVGY-UHFFFAOYSA-N    		 CC(C)n1cc(cn1)c2nc(Nc3ccc(N4CCC(CC4)N(C)
    CCO)c(F)c3)ncc2C; Cc1cnc(nc1c2cnn(c2)C(C
    )C)Nc3ccc(c(c3)F)N4CCC(CC4)N(C)CCO    		 2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol
    3840
    36I
    CHEMBL3989108
    ZINC000001399281    		 4 C16 H15 N3 O S InChI=1S/C16H15N3OS/c1-2-
    4-12(5-3-1)15-17-13-6-11-
    21-14(13)16(18-15)19-7-9-
    20-10-8-19/h1-6,11H,7-10H
    2;
    RBDRSWPTRGNKIG-UHFFFAOYSA-N    		 n1c(c3sccc3nc1c2ccccc2)N4CCOCC4; c1ccc(c
    c1)c2nc3ccsc3c(n2)N4CCOCC4; C1CN(CCO1)c2
    nc(nc3ccsc23)c4ccccc4    		 4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine
    3841
    36J
    CHEMBL371463
    ZINC000004025169    		 24 C18 H24 O5 InChI=1S/C18H24O5/c1-12-6
    -5-9-14(19)8-4-2-3-7-13-1
    0-15(20)11-16(21)17(13)18
    (22)23-12/h3,7,10-12,14,1
    9-21H,2,4-6,8-9H2,1H3/b7-
    3+/t12-,14+/m0/s1;
    FPQFYIAXQDXNOR-QDKLYSGJSA-N    		 C[CH]1CCC[CH](O)CCCC=Cc2cc(O)cc(O)c2C(=O
    )O1; CC1CCCC(CCCC=Cc2cc(cc(c2C(=O)O1)O)O
    )O; C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(
    O)c2C(=O)O1; C[C@H]1CCC[C@@H](CCC/C=C/c2
    cc(cc(c2C(=O)O1)O)O)O; O=C1OC(CCCC(O)CCC
    C=Cc2cc(O)cc(O)c12)C    		 (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
    3842
    36K
    CHEMBL1413141
    ZINC000013152723    		 4 C17 H18 N4 O2 InChI=1S/C17H18N4O2/c1-3-
    21-14-10-6-4-8-12(14)18-1
    6(21)20-17(22)19-13-9-5-7
    -11-15(13)23-2/h4-11H,3H2
    ,1-2H3,(H2,18,19,20,22);
    WKOVXILFHOSNRH-UHFFFAOYSA-N    		 CCn1c(NC(=O)Nc2ccccc2OC)nc3ccccc13; CCn1
    c2ccccc2nc1NC(=O)Nc3ccccc3OC; O=C(Nc1ccc
    cc1OC)Nc3nc2ccccc2n3CC    		 1-(1-ethylbenzimidazol-2-yl)-3-(2-methoxyphenyl)urea
    3843
    36L
    ZINC000098208396    		 1 C35 H47 N O8 InChI=1S/C35H47NO8/c1-21(
    16-27-20-41-25(5)36-27)10
    -8-11-23(3)34(40-7)24(4)2
    9-19-30(37)35(6)31(44-35)
    15-14-22(2)28-17-26(18-33
    (39)42-28)12-9-13-32(38)4
    3-29/h8-11,13-16,20,22,24
    ,26,28-31,34,37H,12,17-19
    H2,1-7H3/b10-8+,13-9+,15-
    14+,21-16+,23-11+/t22-,24
    +,26-,28-,29+,30+,31-,34+
    ,35-/m1/s1;
    HZCHLCHTTHJHIL-OAMJKPACSA-N    		 CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(
    C)O[C@@H]2\C=C\[C@@H](C)[C@H]3C[C@@H](C\
    C=C\C(=O)O1)CC(=O)O3)\C(C)=C\C=C\C(C)=C\
    c4coc(C)n4; Cc1nc(co1)C=C(C)C=CC=C(C)C(C
    (C)C2CC(C3(C(O3)C=CC(C4CC(CC=CC(=O)O2)CC
    (=O)O4)C)C)O)OC; Cc1nc(co1)/C=C(\C)/C=C/
    C=C(\C)/[C@@H]([C@@H](C)[C@@H]2C[C@@H]([
    C@@]3([C@H](O3)/C=C/[C@H]([C@H]4C[C@@H](
    C/C=C/C(=O)O2)CC(=O)O4)C)C)O)OC; CO[CH](
    [CH](C)[CH]1C[CH](O)[C]2(C)O[CH]2C=C[CH]
    (C)[CH]3C[CH](CC=CC(=O)O1)CC(=O)O3)C(C)=
    CC=CC(C)=Cc4coc(C)n4; O=C1OC2C(C=CC4OC4(
    C(O)CC(OC(=O)C=CCC(C1)C2)C(C)C(OC)C(=C\C
    =C\C(=C\c3nc(oc3)C)C)\C)C)C    		 (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0~5,7~]icosa-3,13-diene-12,18-dione;
    Rhizoxin
    3844
    36M
    CHEMBL194014
    DB14177
    ZINC000001586788    		 3 C10 H12 O3 InChI=1S/C10H12O3/c1-2-7-
    13-10(12)8-3-5-9(11)6-4-8
    /h3-6,11H,2,7H2,1H3;
    QELSKZZBTMNZEB-UHFFFAOYSA-N    		 CCCOC(=O)c1ccc(cc1)O; O=C(OCCC)c1ccc(O)c
    c1; CCCOC(=O)c1ccc(O)cc1    		 propyl 4-hydroxybenzoate
    3845
    36N
    CHEMBL3628246
    ZINC000033844401    		 2 C6 H5 N3 InChI=1S/C6H5N3/c1-2-8-6-
    5(1)7-3-4-9-6/h1-4H,(H,8,
    9);
    HFTVJMFWJUFBNO-UHFFFAOYSA-N    		 c1c[nH]c2c1nccn2; n1c2c(ncc1)ccn2; [nH]1
    ccc2nccnc12    		 5H-pyrrolo[2,3-b]pyrazine
    3846
    36O
    CHEMBL1500217
    ZINC000000213818    		 2 C11 H15 N5 InChI=1S/C11H15N5/c1-2-4-
    8(5-3-1)16-11-9-10(13-6-1
    2-9)14-7-15-11/h6-8H,1-5H
    2,(H2,12,13,14,15,16);
    YEWYVRQMZKOENB-UHFFFAOYSA-N    		 c1[nH]c2c(n1)c(ncn2)NC3CCCCC3; C1CCC(CC1
    )Nc2ncnc3[nH]cnc23; n2c1c(ncn1)c(nc2)NC3
    CCCCC3    		 N-cyclohexyl-9H-purin-6-amine
    3847
    36P
    ZINC000008429509    		 4 C16 H12 N2 O S2 InChI=1S/C16H12N2OS2/c19-
    16(18-7-5-11-3-1-2-4-14(1
    1)18)13-10-21-15(17-13)12
    -6-8-20-9-12/h1-4,6,8-10H
    ,5,7H2;
    IJYXCHGILIEIHU-UHFFFAOYSA-N    		 c1ccc2c(c1)CCN2C(=O)c3csc(n3)c4ccsc4; O=
    C(N1CCc2ccccc12)c3csc(n3)c4cscc4; O=C(c1
    nc(sc1)c2cscc2)N4c3ccccc3CC4    		 2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
    3848
    36Q    		 2 C14 H15 N5 O InChI=1S/C14H15N5O/c20-7-
    11(6-10-4-2-1-3-5-10)19-1
    4-12-13(16-8-15-12)17-9-1
    8-14/h1-5,8-9,11,20H,6-7H
    2,(H2,15,16,17,18,19)/t11
    -/m0/s1;
    KOHQRNQTKFJUQF-NSHDSACASA-N    		 c1ccc(cc1)CC(CO)Nc2c3c([nH]cn3)ncn2; c1c
    cc(cc1)C[C@@H](CO)Nc2c3c([nH]cn3)ncn2; n
    2c1c(ncn1)c(nc2)NC(Cc3ccccc3)CO; OC[CH](
    Cc1ccccc1)Nc2ncnc3[nH]cnc23; OC[C@H](Cc1
    ccccc1)Nc2ncnc3[nH]cnc23    		 (2S)-3-phenyl-2-(9H-purin-6-ylamino)propan-1-ol
    3849
    36R
    CHEMBL472566
    ZINC000008614810    		 1 C7 H5 Cl N2 O InChI=1S/C7H5ClN2O/c8-4-1
    -2-6-5(3-4)10-7(9)11-6/h1
    -3H,(H2,9,10);
    YGCODSQDUUUKIV-UHFFFAOYSA-N    		 Clc1cc2nc(oc2cc1)N; c1cc2c(cc1Cl)nc(o2)N
    ; Nc1oc2ccc(Cl)cc2n1    		 5-chloro-1,3-benzoxazol-2-amine
    3850
    36S
    CHEMBL3781143    		 3 C23 H28 Cl N3 O InChI=1S/C23H28ClN3O/c1-2
    5-11-14-27-12-9-16(10-13-
    27)17-7-8-20-19(15-17)22(
    24)23(26-20)18-5-3-4-6-21
    (18)28-2/h3-8,15-16,25-26
    H,9-14H2,1-2H3;
    SEJLXUYMIRXRMJ-UHFFFAOYSA-N    		 CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccc
    cc4OC)Cl; Clc3c(c1ccccc1OC)nc2ccc(cc23)C
    4CCN(CCNC)CC4; CNCCN1CCC(CC1)c2ccc3[nH]c
    (c(Cl)c3c2)c4ccccc4OC    		 2-{4-[3-chloro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl}-N-methylethanamine
    3851
    36U
    ZINC000103525314    		 3 C18 H13 Cl3 O2 S InChI=1S/C18H13Cl3O2S/c19
    -11-4-1-2-7-16(11)24-18-1
    4(22)8-10(9-15(18)23)17-1
    2(20)5-3-6-13(17)21/h1-7,
    10,22H,8-9H2/t10-/m0/s1;
    WOBNNXBIQRYYDO-JTQLQIEISA-N    		 c1ccc(c(c1)SC2=C(CC(CC2=O)c3c(cccc3Cl)Cl
    )O)Cl; c1ccc(c(c1)SC2=C(C[C@@H](CC2=O)c3
    c(cccc3Cl)Cl)O)Cl; OC1=C(Sc2ccccc2Cl)C(=
    O)C[C@H](C1)c3c(Cl)cccc3Cl; OC1=C(Sc2ccc
    cc2Cl)C(=O)C[CH](C1)c3c(Cl)cccc3Cl; Clc3
    ccccc3SC2=C(O)CC(c1c(Cl)cccc1Cl)CC2=O    		 (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
    3852
    36V    		 3 C18 H15 N O4 S InChI=1S/C18H15NO4S/c20-1
    5-10-13(12-6-2-1-3-7-12)1
    1-16(21)18(15)24-17-9-5-4
    -8-14(17)19(22)23/h1-9,13
    ,18H,10-11H2/t13-,18-;
    CVKXTYKGXUQQPQ-KTXOBNNYSA-N    		 [O-][N+](=O)c1ccccc1S[CH]2C(=O)C[CH](CC2
    =O)c3ccccc3; [O-][N+](=O)c3c(SC2C(=O)CC(
    c1ccccc1)CC2=O)cccc3; c1ccc(cc1)C2CC(=O)
    C(C(=O)C2)Sc3ccccc3[N+](=O)[O-]; [O-][N+
    ](=O)c1ccccc1S[C@H]2C(=O)C[C@@H](CC2=O)c
    3ccccc3    		 trans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1,3-dione
    3853
    36X
    ZINC000000484731    		 6 C12 H16 N2 InChI=1S/C12H16N2/c1-14-1
    0-6-2-4-8(10)12(13)9-5-3-
    7-11(9)14/h13H,2-7H2,1H3;
    YOQONBCCIYETRK-UHFFFAOYSA-N    		 CN1C2=C(CCC2)C(=N)C3=C1CCC3; [N@H]=C1C3=
    C(N(C2=C1CCC2)C)CCC3    		 4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine
    3854
    36Y
    CHEMBL4227945
    ZINC000000459533    		 4 C9 H7 Br N2 InChI=1S/C9H7BrN2/c10-8-3
    -1-7(2-4-8)9-5-11-6-12-9/
    h1-6H,(H,11,12);
    YLIOAWKNPLJMID-UHFFFAOYSA-N    		 Brc1ccc(cc1)c2c[nH]cn2; c1cc(ccc1c2c[nH]
    cn2)Br; Brc2ccc(c1ncnc1)cc2    		 4-(4-bromophenyl)-1H-imidazole
    3855
    36Z
    CHEMBL3753410
    ZINC000223767827    		 1 C13 H14 N2 O3 InChI=1S/C13H14N2O3/c1-7-
    12(8(2)18-15-7)9-4-10(13(
    16)17-3)6-11(14)5-9/h4-6H
    ,14H2,1-3H3;
    CEGDWRFGPGOTIM-UHFFFAOYSA-N    		 O=C(OC)c1cc(cc(N)c1)c2c(onc2C)C; COC(=O)
    c1cc(N)cc(c1)c2c(C)onc2C; Cc1c(c(on1)C)c
    2cc(cc(c2)N)C(=O)OC    		 methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
    3856
    370
    CHEMBL3237436
    ZINC000098208399    		 3 C21 H23 N5 O2 S InChI=1S/C21H23N5O2S/c1-1
    2-16(13(2)24-23-12)11-18-
    25-26-21(28-18)20-19(27-1
    4-7-9-22-10-8-14)15-5-3-4
    -6-17(15)29-20/h3-6,14,22
    H,7-11H2,1-2H3,(H,23,24);
    BSFSQCSQIOYTCL-UHFFFAOYSA-N    		 n1nc(c(c1C)Cc2nnc(o2)c5sc3ccccc3c5OC4CCN
    CC4)C; Cc1[nH]nc(C)c1Cc2oc(nn2)c3sc4cccc
    c4c3OC5CCNCC5; Cc1c(c(n[nH]1)C)Cc2nnc(o2
    )c3c(c4ccccc4s3)OC5CCNCC5    		 4-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine
    3857
    371
    CHEMBL232557
    DB07024
    ZINC000028822447    		 1 C19 H17 N O7 S InChI=1S/C19H17NO7S/c1-10
    -7-12-16(23)17(24)18(11-3
    -4-14(21)15(22)9-11)27-19
    (12)13(8-10)20-5-2-6-28(2
    0,25)26/h3-4,7-9,21-22,24
    H,2,5-6H2,1H3;
    CEXBEGBNDJVZPK-UHFFFAOYSA-N    		 Cc1cc2c(c(c1)N3CCCS3(=O)=O)OC(=C(C2=O)O)
    c4ccc(c(c4)O)O; Cc1cc(N2CCC[S]2(=O)=O)c3
    OC(=C(O)C(=O)c3c1)c4ccc(O)c(O)c4; O=S4(=
    O)N(c3c2OC(c1ccc(O)c(O)c1)=C(O)C(=O)c2cc
    (c3)C)CCC4    		 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE
    3858
    372
    ZINC000101597983    		 4 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c1-8(
    17)15-9-3-4-12-11(7-9)10(
    5-6-14)13(18)16(12)2/h3-4
    ,7,10H,5H2,1-2H3,(H,15,17
    )/t10-/m1/s1;
    PFJVUECMVVMLTI-SNVBAGLBSA-N    		 O=C(Nc1cc2c(cc1)N(C(=O)C2CC#N)C)C; CN1C(
    =O)[CH](CC#N)c2cc(NC(C)=O)ccc12; CC(=O)N
    c1ccc2c(c1)C(C(=O)N2C)CC#N; CC(=O)Nc1ccc
    2c(c1)[C@H](C(=O)N2C)CC#N; CN1C(=O)[C@H]
    (CC#N)c2cc(NC(C)=O)ccc12    		 N-[(3R)-3-(cyanomethyl)-1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl]acetamide
    3859
    373
    CHEMBL221735
    DB07025
    ZINC000016052151    		 1 C24 H26 N4 O InChI=1S/C24H26N4O/c25-14
    -16-7-9-28(10-8-16)15-17-
    5-6-22-19(11-17)13-23(26-
    22)20-12-18-3-1-2-4-21(18
    )27-24(20)29/h1-6,11-13,1
    6,26H,7-10,14-15,25H2,(H,
    27,29);
    KBIHHEGEALBUMT-UHFFFAOYSA-N    		 c1ccc2c(c1)C=C(C(=O)N2)c3cc4cc(ccc4[nH]3
    )CN5CCC(CC5)CN; NCC1CCN(CC1)Cc2ccc3[nH]c
    (cc3c2)C4=Cc5ccccc5NC4=O; O=C1Nc5ccccc5C
    =C1c3cc2cc(ccc2n3)CN4CCC(CC4)CN    		 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)QUINOLIN-2(1H)-ONE
    3860
    374
    CHEMBL4636473
    ZINC000170610436    		 2 C22 H24 F2 N2 O4 InChI=1S/C22H24F2N2O4/c1-
    13-11-25(21(27)17-7-5-15(
    29-3)9-19(17)23)12-14(2)2
    6(13)22(28)18-8-6-16(30-4
    )10-20(18)24/h5-10,13-14H
    ,11-12H2,1-4H3/t13-,14-/m
    1/s1;
    AXEACVXVOQJBDU-ZIAGYGMSSA-N    		 COc1ccc(c(F)c1)C(=O)N2C[CH](C)N([CH](C)C
    2)C(=O)c3ccc(OC)cc3F; COc1ccc(c(F)c1)C(=
    O)N2C[C@@H](C)N([C@H](C)C2)C(=O)c3ccc(OC
    )cc3F; C[C@@H]1CN(C[C@H](N1C(=O)c2ccc(cc
    2F)OC)C)C(=O)c3ccc(cc3F)OC; CC1CN(CC(N1C
    (=O)c2ccc(cc2F)OC)C)C(=O)c3ccc(cc3F)OC    		 (2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone
    3861
    376
    CHEMBL1230056
    ZINC000039107508    		 1 C18 H20 N2 O7 InChI=1S/C18H20N2O7/c21-8
    -12-13(22)14(23)15(24)18(
    27-12)20-17(26)16(25)19-1
    1-7-3-5-9-4-1-2-6-10(9)11
    /h1-7,12-15,18,21-24H,8H2
    ,(H,19,25)(H,20,26)/t12-,
    13-,14+,15-,18-/m1/s1;
    AHNFLCXLAFQOCX-VPKNTQAGSA-N    		 OC[CH]1O[CH](NC(=O)C(=O)Nc2cccc3ccccc23)
    [CH](O)[CH](O)[CH]1O; c1ccc2c(c1)cccc2NC
    (=O)C(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H
    ](O3)CO)O)O)O; OC[C@H]1O[C@@H](NC(=O)C(=
    O)Nc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H
    ]1O; c1ccc2c(c1)cccc2NC(=O)C(=O)NC3C(C(C
    (C(O3)CO)O)O)O; O=C(NC1OC(C(O)C(O)C1O)CO
    )C(=O)Nc3c2ccccc2ccc3    		 N-[(naphthalen-1-ylamino)(oxo)acetyl]-beta-D-glucopyranosylamine
    3862
    377
    ZINC000100210150    		 10 C12 H21 N InChI=1S/C12H21N/c1-10-3-
    9-4-11(2,6-10)8-12(13,5-9
    )7-10/h9H,3-8,13H2,1-2H3/
    t9-,10+,11-,12-;
    BUGYDGFZZOZRHP-CDECOKDKSA-N    		 CC12CC3CC(C1)(CC(C3)(C2)N)C; NC12CC3(CC(
    C1)(CC(C2)C3)C)C; C[C]12CC3C[C](C)(C1)CC
    (N)(C3)C2; C[C@@]12CC3C[C@@](C)(C1)CC(N)
    (C3)C2; C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)
    N)C    		 Memantine
    3863
    378    		 2 C42 H57 N5 O6 S InChI=1S/C42H57N5O6S/c1-9
    -13-30-15-17-31(18-16-30)
    27-42(52,39(50)44-35(29(3
    )4)37(48)43-24-10-2)23-12
    -25-47(46-38(49)36(41(5,6
    )7)45-40(51)53-8)28-32-19
    -21-33(22-20-32)34-14-11-
    26-54-34/h9-11,14-22,26,2
    9,35-36,52H,1-2,12-13,23-
    25,27-28H2,3-8H3,(H,43,48
    )(H,44,50)(H,45,51)(H,46,
    49)/t35-,36+,42+/m0/s1;
    IBNVZQRVRDNWIL-FCSANXPSSA-N    		 CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(
    Cc1ccc(cc1)c2cccs2)NC(=O)[C@H](C(C)(C)C)
    NC(=O)OC)(Cc3ccc(cc3)CC=C)O; CC(C)C(C(=O
    )NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2cccs2)N
    C(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=
    C)O; COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1c
    cc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC=C)
    Cc2ccc(cc2)c3sccc3)C(C)(C)C; COC(=O)N[C@
    H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C
    (=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)
    c3sccc3)C(C)(C)C    		 methyl ~{N}-[(2~{S})-3,3-dimethyl-1-[2-[(4~{R})-5-[[(2~{S})-3-methyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-[(4-prop-2-enylphenyl)methyl]pentyl]-2-[(4-thiophen-2-ylphenyl)methyl]hydrazinyl]-1-oxidanylidene-butan-2-yl]carbamate
    3864
    379
    ZINC000098208400    		 1 C18 H23 N2 O4 P InChI=1S/C18H23N2O4P/c19-
    17(9-8-15-7-4-10-20-12-15
    )25(23,24)13-16(18(21)22)
    11-14-5-2-1-3-6-14/h1-7,1
    0,12,16-17H,8-9,11,13,19H
    2,(H,21,22)(H,23,24)/t16-
    ,17-/m1/s1;
    LWRKOPLMYMXZKW-IAGOWNOFSA-N    		 c1ccc(cc1)C[C@H](CP(=O)([C@H](CCc2cccnc2
    )N)O)C(=O)O; N[CH](CCc1cccnc1)[P](O)(=O)
    C[CH](Cc2ccccc2)C(O)=O; N[C@@H](CCc1cccn
    c1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O; O
    =C(O)C(Cc1ccccc1)CP(=O)(O)C(N)CCc2cccnc2
    ; c1ccc(cc1)CC(CP(=O)(C(CCc2cccnc2)N)O)C
    (=O)O    		 3-{[(R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl}-(S)-2-benzylpropanoic acid
    3865
    37A
    DB07026
    ZINC000053683784    		 1 C20 H21 N3 O5 InChI=1S/C20H21N3O5/c24-1
    9(18-16-11-23(20(25)22-26
    )12-17(27-16)28-18)21-10-
    13-6-8-15(9-7-13)14-4-2-1
    -3-5-14/h1-9,16-18,26H,10
    -12H2,(H,21,24)(H,22,25)/
    t16-,17-,18+/m0/s1;
    PPLDARNGJSQINK-OKZBNKHCSA-N    		 ONC(=O)N1C[C@H]2O[C@@H](C1)[C@@H](O2)C(=
    O)NCc3ccc(cc3)c4ccccc4; ONC(=O)N1C[CH]2O
    [CH](C1)[CH](O2)C(=O)NCc3ccc(cc3)c4ccccc
    4; O=C(N4CC3OC(C(=O)NCc2ccc(c1ccccc1)cc2
    )C(O3)C4)NO; c1ccc(cc1)c2ccc(cc2)CNC(=O)
    C3C4CN(CC(O4)O3)C(=O)NO; c1ccc(cc1)c2ccc
    (cc2)CNC(=O)[C@H]3[C@@H]4CN(C[C@@H](O4)O
    3)C(=O)NO    		 (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE;
    (1S,5S,7R)-3-AZA-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-3,7-DICARBOXYLIC ACID 7-[(BIPHENYL-4-YLMETHYL)-AMIDE]-3-HYDROXYAMIDE
    3866
    37B
    CHEMBL254284
    ZINC000013522015    		 1 C19 H24 N O4 P InChI=1S/C19H24NO4P/c20-1
    8(12-11-15-7-3-1-4-8-15)2
    5(23,24)14-17(19(21)22)13
    -16-9-5-2-6-10-16/h1-10,1
    7-18H,11-14,20H2,(H,21,22
    )(H,23,24)/t17-,18-/m1/s1;
    QELOIXSGJMIHBZ-QZTJIDSGSA-N    		 N[CH](CCc1ccccc1)[P](O)(=O)C[CH](Cc2cccc
    c2)C(O)=O; O=C(O)C(CP(=O)(O)C(N)CCc1cccc
    c1)Cc2ccccc2; c1ccc(cc1)CC[C@H](N)P(=O)(
    C[C@@H](Cc2ccccc2)C(=O)O)O; N[C@@H](CCc1
    ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=
    O; c1ccc(cc1)CCC(N)P(=O)(CC(Cc2ccccc2)C(
    =O)O)O    		 (2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid
    3867
    37D
    CHEMBL1230058
    ZINC000000118547    		 2 C10 H10 N2 O3 InChI=1S/C10H10N2O3/c1-6-
    8(10(13)14-2)9(12-11-6)7-
    4-3-5-15-7/h3-5H,1-2H3,(H
    ,11,12);
    QIPOGDVPLFLWHT-UHFFFAOYSA-N    		 O=C(OC)c2c(nnc2c1occc1)C; Cc1c(c([nH]n1)
    c2ccco2)C(=O)OC; COC(=O)c1c(C)n[nH]c1c2o
    ccc2    		 methyl 5-furan-2-yl-3-methyl-1H-pyrazole-4-carboxylate
    3868
    37E
    ZINC000098208401    		 1 C8 H19 N2 O3 P InChI=1S/C8H19N2O3P/c9-8(
    14(11,12)13)6-10-7-4-2-1-
    3-5-7/h7-8,10H,1-6,9H2,(H
    2,11,12,13)/t8-/m1/s1;
    FCNVXOHFLIBILW-MRVPVSSYSA-N    		 N[C@@H](CNC1CCCCC1)[P](O)(O)=O; C1CCC(CC
    1)NCC(N)P(=O)(O)O; C1CCC(CC1)NC[C@H](N)P
    (=O)(O)O; O=P(O)(O)C(N)CNC1CCCCC1; N[CH]
    (CNC1CCCCC1)[P](O)(O)=O    		 [(1R)-1-amino-2-(cyclohexylamino)ethyl]phosphonic acid
    3869
    37F
    CHEMBL3799275
    ZINC000098208402    		 1 C27 H24 F3 N5 O2 InChI=1S/C27H24F3N5O2/c1-
    34-8-10-35(11-9-34)24-7-6
    -17(19-12-18-4-2-3-5-22(1
    8)31-15-19)13-23(24)33-26
    (37)20-16-32-25(36)14-21(
    20)27(28,29)30/h2-7,12-16
    H,8-11H2,1H3,(H,32,36)(H,
    33,37);
    BHSUCGLRVZHATB-UHFFFAOYSA-N    		 FC(F)(F)C1=CC(=O)NC=C1C(=O)Nc5c(N2CCN(C)
    CC2)ccc(c3cc4ccccc4nc3)c5; CN1CCN(CC1)c2
    ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cn
    c5ccccc5c4; CN1CCN(CC1)c2ccc(cc2NC(=O)C3
    =CNC(=O)C=C3C(F)(F)F)c4cc5ccccc5nc4    		 N-[2-(4-methylpiperazin-1-yl)-5-(quinolin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
    3870
    37G
    CHEMBL1835044
    ZINC000072126044    		 1 C28 H22 Cl2 N2 O4 InChI=1S/C28H22Cl2N2O4/c1
    -15(2)27-21(26(32-36-27)2
    5-22(29)4-3-5-23(25)30)14
    -35-18-9-6-16(7-10-18)17-
    8-11-19-20(28(33)34)13-31
    -24(19)12-17/h3-13,15,31H
    ,14H2,1-2H3,(H,33,34);
    MUZVVRUJHSGOMN-UHFFFAOYSA-N    		 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc
    3)c4ccc5c(c4)[nH]cc5C(=O)O; CC(C)c1onc(c
    1COc2ccc(cc2)c3ccc4c([nH]cc4C(O)=O)c3)c5
    c(Cl)cccc5Cl; O=C(O)c2c1ccc(cc1nc2)c5ccc
    (OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5    		 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid
    3871
    37H
    ZINC000098208403    		 1 C17 H27 N9 O5 InChI=1S/C17H27N9O5/c18-8
    (16(29)30)2-1-7(4-22-17(2
    0)21)3-9-11(27)12(28)15(3
    1-9)26-6-25-10-13(19)23-5
    -24-14(10)26/h5-9,11-12,1
    5,27-28H,1-4,18H2,(H,29,3
    0)(H2,19,23,24)(H4,20,21,
    22)/t7-,8-,9+,11+,12+,15+
    /m0/s1;
    PRQKNHVENSAKGM-TVDBPQCTSA-N    		 O=C(O)C(N)CCC(CNC(=[N@H])N)CC3OC(n2cnc1c
    (ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)C3C
    (C(C(O3)CC(CCC(C(=O)O)N)CNC(=N)N)O)O)N;
    N[C@@H](CC[C@H](CNC(N)=N)C[C@H]1O[C@H]([
    C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O;
    [H]/N=C(/N)\NC[C@@H](CC[C@@H](C(=O)O)N)
    C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc
    nc3N)O)O; N[CH](CC[CH](CNC(N)=N)C[CH]1O[
    CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=
    O    		 (5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-L-lysine
    3872
    37I
    CHEMBL5170633    		 2 C17 H21 Cl N8 InChI=1S/C17H21ClN8/c1-17
    (19)4-7-26(8-5-17)11-9-22
    -14-13(24-25-16(14)23-11)
    10-3-6-21-15(20-2)12(10)1
    8/h3,6,9H,4-5,7-8,19H2,1-
    2H3,(H,20,21)(H,23,24,25);
    XLKDUTBYZJONNW-UHFFFAOYSA-N    		 CNc1nccc(c1Cl)c2n[nH]c3nc(cnc23)N4CCC(C)
    (N)CC4; CC1(CCN(CC1)c2cnc3c(n[nH]c3n2)c4
    ccnc(c4Cl)NC)N; CC1(N)CCN(CC1)c1nc2[NH]n
    c(c2nc1)c1ccnc(NC)c1Cl    		 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine
    3873
    37J
    CHEMBL3337854
    ZINC000205696518    		 2 C20 H11 F6 N5 O3 S InChI=1S/C20H11F6N5O3S/c2
    1-19(22,23)9-5-6-11-12(7-
    9)28-17(27-11)30-16(33)13
    -8-35-18(29-13)31-15(32)1
    0-3-1-2-4-14(10)34-20(24,
    25)26/h1-8H,(H,29,31,32)(
    H2,27,28,30,33);
    GUWQZSKMUJFZMM-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)Nc2nc(cs2)C(=O)Nc3[nH]c4
    cc(ccc4n3)C(F)(F)F)OC(F)(F)F; FC(F)(F)Oc
    1ccccc1C(=O)Nc2scc(n2)C(=O)Nc3[nH]c4cc(c
    cc4n3)C(F)(F)F; O=C(Nc3nc(C(=O)Nc2nc1ccc
    (cc1n2)C(F)(F)F)cs3)c4ccccc4OC(F)(F)F    		 2-{[2-(trifluoromethoxy)benzoyl]amino}-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
    3874
    37K
    ZINC000263620714    		 2 C46 H60 N2 O10 InChI=1S/C46H60N2O10/c1-5
    1-39-20-18-32(28-40(39)52
    -2)17-19-38(34-14-11-15-3
    6(29-34)57-27-24-47-22-25
    -56-26-23-47)58-46(50)37-
    16-9-10-21-48(37)45(49)43
    (33-12-7-6-8-13-33)35-30-
    41(53-3)44(55-5)42(31-35)
    54-4/h7,11-12,14-15,18,20
    ,28-31,33,37-38,43H,6,8-1
    0,13,16-17,19,21-27H2,1-5
    H3/t33-,37+,38-,43+/m1/s1;
    LMMQNDBBWIKJQS-CNKHDIINSA-N    		 COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH
    ]([CH]3CCCC=C3)c4cc(OC)c(OC)c(OC)c4)c5cc
    cc(OCCN6CCOCC6)c5)cc1OC; O=C(N1CCCCC1C(=
    O)OC(c3cc(OCCN2CCOCC2)ccc3)CCc4ccc(OC)c(
    OC)c4)C(c5cc(OC)c(OC)c(OC)c5)C6C=CCCC6;
    COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCCN3CCO
    CC3)OC(=O)[C@@H]4CCCCN4C(=O)[C@H](c5cc(c
    (c(c5)OC)OC)OC)[C@H]6CCCC=C6; COc1ccc(CC
    [C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C
    @H]3CCCC=C3)c4cc(OC)c(OC)c(OC)c4)c5cccc(
    OCCN6CCOCC6)c5)cc1OC; COc1ccc(cc1OC)CCC(
    c2cccc(c2)OCCN3CCOCC3)OC(=O)C4CCCCN4C(=O
    )C(c5cc(c(c(c5)OC)OC)OC)C6CCCC=C6    		 (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
    3875
    37L
    ZINC000034799799    		 1 C39 H47 N O11 InChI=1S/C39H47NO11/c1-7-
    11-29(27-22-34(47-4)37(49
    -6)35(23-27)48-5)38(43)40
    -19-9-8-14-30(40)39(44)51
    -31(26-12-10-13-28(21-26)
    50-24-36(41)42)17-15-25-1
    6-18-32(45-2)33(20-25)46-
    3/h7,10,12-13,16,18,20-23
    ,29-31H,1,8-9,11,14-15,17
    ,19,24H2,2-6H3,(H,41,42)/
    t29-,30-,31+/m0/s1;
    GTVAUHXUMYENSK-RWSKJCERSA-N    		 COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH
    ](CC=C)c3cc(OC)c(OC)c(OC)c3)c4cccc(OCC(O
    )=O)c4)cc1OC; O=C(N3C(C(=O)OC(c1cccc(OCC
    (=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3)C(c4cc
    (OC)c(OC)c(OC)c4)C\C=C; COc1ccc(cc1OC)CC
    C(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)
    C(CC=C)c4cc(c(c(c4)OC)OC)OC; COc1ccc(CC[
    C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC=
    C)c3cc(OC)c(OC)c(OC)c3)c4cccc(OCC(O)=O)c
    4)cc1OC; COc1ccc(cc1OC)CC[C@H](c2cccc(c2
    )OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H]
    (CC=C)c4cc(c(c(c4)OC)OC)OC    		 (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid
    3876
    37M    		 2 C63 H64 N2 O15 InChI=1S/C63H64N2O15/c1-7
    3-51-28-22-37(30-53(51)74
    -2)21-27-50(80-63(72)48-2
    0-11-12-29-65(48)61(69)57
    (38-14-7-6-8-15-38)40-32-
    54(75-3)60(77-5)55(33-40)
    76-4)39-16-13-17-42(31-39
    )78-36-56(68)64-35-47-49(
    67)26-25-46-58(43-18-9-10
    -19-44(43)62(70)71)45-24-
    23-41(66)34-52(45)79-59(4
    6)47/h7,9-10,13-14,16-19,
    22-26,28,30-34,38,48,50,5
    7,67H,6,8,11-12,15,20-21,
    27,29,35-36H2,1-5H3,(H,64
    ,68)(H,70,71)/t38-,48+,50
    -,57+/m1/s1;
    VYEGSGNDADHBPR-OQAOPSLVSA-N    		 COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH
    ]([CH]3CCCC=C3)c4cc(OC)c(OC)c(OC)c4)c5cc
    cc(OCC(=O)NCc6c(O)ccc7c6OC8=CC(=O)C=CC8=
    C7c9ccccc9C(O)=O)c5)cc1OC; O=C(N1CCCCC1C
    (=O)OC(c6cc(OCC(=O)NCc5c(O)ccc2c5OC=4C(=
    C2c3ccccc3C(=O)O)C=CC(=O)C=4)ccc6)CCc7cc
    c(OC)c(OC)c7)C(c8cc(OC)c(OC)c(OC)c8)C9C=
    CCCC9; COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCC
    CN2C(=O)[C@@H]([C@H]3CCCC=C3)c4cc(OC)c(O
    C)c(OC)c4)c5cccc(OCC(=O)NCc6c(O)ccc7c6OC
    8=CC(=O)C=CC8=C7c9ccccc9C(O)=O)c5)cc1OC;
    COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)NCc3
    c(ccc4c3OC5=CC(=O)C=CC5=C4c6ccccc6C(=O)O
    )O)OC(=O)C7CCCCN7C(=O)C(c8cc(c(c(c8)OC)O
    C)OC)C9CCCC=C9; COc1ccc(cc1OC)CC[C@H](c2
    cccc(c2)OCC(=O)NCc3c(ccc4c3OC5=CC(=O)C=C
    C5=C4c6ccccc6C(=O)O)O)OC(=O)[C@@H]7CCCCN
    7C(=O)[C@H](c8cc(c(c(c8)OC)OC)OC)[C@H]9C
    CCC=C9
    3877
    37N
    ZINC000263620410    		 1 C18 H16 N2 O5 S InChI=1S/C18H16N2O5S/c1-1
    1-17(12(2)25-19-11)13-8-1
    4(18(21)22)10-15(9-13)20-
    26(23,24)16-6-4-3-5-7-16/
    h3-10,20H,1-2H3,(H,21,22);
    FFWKFJNEMDSJKS-UHFFFAOYSA-N    		 Cc1onc(C)c1c2cc(N[S](=O)(=O)c3ccccc3)cc(
    c2)C(O)=O; O=C(O)c2cc(cc(NS(=O)(=O)c1ccc
    cc1)c2)c3c(onc3C)C; Cc1c(c(on1)C)c2cc(cc
    (c2)NS(=O)(=O)c3ccccc3)C(=O)O    		 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid
    3878
    37O
    ZINC000263620357    		 4 C35 H40 N8 O4 InChI=1S/C35H40N8O4/c1-5-
    32(44)37-26-8-6-24(7-9-26
    )22-43-33-25(23-42(35(43)
    45)29-18-30(46-3)20-31(19
    -29)47-4)21-36-34(39-33)3
    8-27-10-12-28(13-11-27)41
    -16-14-40(2)15-17-41/h6-1
    3,18-21H,5,14-17,22-23H2,
    1-4H3,(H,37,44)(H,36,38,3
    9);
    DKHGWJNITASDGF-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)CN2c3c(cnc(n3)Nc4ccc(c
    c4)N5CCN(CC5)C)CN(C2=O)c6cc(cc(c6)OC)OC;
    CCC(=O)Nc1ccc(CN2C(=O)N(Cc3cnc(Nc4ccc(c
    c4)N5CCN(C)CC5)nc23)c6cc(OC)cc(OC)c6)cc1
    ; O=C(Nc1ccc(cc1)CN4c2nc(ncc2CN(c3cc(OC)
    cc(OC)c3)C4=O)Nc5ccc(cc5)N6CCN(C)CC6)CC    		 N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
    3879
    37P
    ZINC000263620560    		 4 C27 H27 N7 O10 S InChI=1S/C27H27N7O10S/c28
    -25-22-26(30-11-29-25)34(
    12-31-22)27-24(39)23(38)2
    0(44-27)10-42-45(40,41)33
    -21(37)4-2-1-3-13-7-16-19
    (9-17(13)36)43-18-8-14(35
    )5-6-15(18)32-16/h5-9,11-
    12,20,23-24,27,35,38-39H,
    1-4,10H2,(H,33,37)(H2,28,
    29,30)/t20-,23-,24-,27+/m
    1/s1;
    INHRVYHMUNZSSB-PKDYZCKRSA-N    		 O=C1C=C5Oc6cc(O)ccc6N=C5C=C1CCCCC(=O)NS(
    =O)(=O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O;
    c1cc2c(cc1O)OC3=CC(=O)C(=CC3=N2)CCCCC(=O
    )NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@H](O4
    )n5cnc6c5ncnc6N)O)O; c1cc2c(cc1O)OC3=CC(
    =O)C(=CC3=N2)CCCCC(=O)NS(=O)(=O)OCC4C(C(
    C(O4)n5cnc6c5ncnc6N)O)O; Nc1ncnc2n(cnc12
    )[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCCC4=CC
    5=Nc6ccc(O)cc6OC5=CC4=O)[CH](O)[CH]3O; N
    c1ncnc2n(cnc12)[C@H]3O[C@H](CO[S](=O)(=O
    )NC(=O)CCCCC4=CC5=Nc6ccc(O)cc6OC5=CC4=O)
    [C@@H](O)[C@H]3O    		 5'-O-{[5-(7-hydroxy-3-oxo-3H-phenoxazin-2-yl)pentanoyl]sulfamoyl}adenosine
    3880
    37Q
    ZINC000038307287    		 2 C20 H16 N6 O InChI=1S/C20H16N6O/c1-2-2
    0(27)24-15-8-9-16-17(10-1
    5)26(13-22-16)19-12-21-11
    -18(25-19)23-14-6-4-3-5-7
    -14/h2-13H,1H2,(H,23,25)(
    H,24,27);
    CVFYLUGNOLKEFO-UHFFFAOYSA-N    		 C=CC(=O)Nc1ccc2c(c1)n(cn2)c3cncc(n3)Nc4c
    cccc4; C=CC(=O)Nc1ccc2ncn(c3cncc(Nc4cccc
    c4)n3)c2c1; O=C(\C=C)Nc1ccc2ncn(c2c1)c4n
    c(Nc3ccccc3)cnc4    		 N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide
    3881
    37R
    ZINC000263620802    		 4 C17 H18 N2 O4 InChI=1S/C17H18N2O4/c18-1
    7(22)4-2-1-3-10-7-13-16(9
    -14(10)21)23-15-8-11(20)5
    -6-12(15)19-13/h5-9,19-21
    H,1-4H2,(H2,18,22);
    NQCQIFYOQVPSOG-UHFFFAOYSA-N    		 c1cc2c(cc1O)Oc3cc(c(cc3N2)CCCCC(=O)N)O;
    NC(=O)CCCCc1cc2Nc3ccc(O)cc3Oc2cc1O; O=C(
    N)CCCCc2cc1Nc3c(Oc1cc2O)cc(O)cc3    		 5-(3,7-dihydroxy-10H-phenoxazin-2-yl)pentanamide
    3882
    37T
    CHEMBL1114
    DB01412
    ZINC000000002151    		 8 C7 H8 N4 O2 InChI=1S/C7H8N4O2/c1-10-3
    -8-5-4(10)6(12)9-7(13)11(
    5)2/h3H,1-2H3,(H,9,12,13);
    YAPQBXQYLJRXSA-UHFFFAOYSA-N    		 Cn1cnc2c1C(=O)NC(=O)N2C; Cn1cnc2N(C)C(=O
    )NC(=O)c12; O=C2N(c1ncn(c1C(=O)N2)C)C    		 THEOBROMINE;
    3,7-DIMETHYLXANTHINE;
    3,7-DIMETHYLPURINE-2,6-DIONE
    3883
    37U
    DB07027
    ZINC000039020704    		 1 C21 H24 F N3 O2 InChI=1S/C21H24FN3O2/c22-
    17-9-4-8-16(12-17)14-24-2
    0(26)19-10-5-11-25(19)21(
    27)18(23)13-15-6-2-1-3-7-
    15/h1-4,6-9,12,18-19H,5,1
    0-11,13-14,23H2,(H,24,26)
    /t18-,19+/m1/s1;
    JGZSVYZIJHGHMA-MOPGFXCFSA-N    		 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccc(c
    3)F)N; N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2
    C(=O)NCc3cccc(F)c3; c1ccc(cc1)C[C@H](C(=
    O)N2CCC[C@H]2C(=O)NCc3cccc(c3)F)N; O=C(N
    Cc1cccc(F)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
    ; N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NC
    c3cccc(F)c3    		 D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide;
    (2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-((3-fluorophenyl)methyl)pyrrolidine-2-carboxamide
    3884
    37V
    ZINC000263621216    		 1 C17 H13 F N2 O4 S InChI=1S/C17H13FN2O4S/c18
    -10-5-6-11(13(7-10)24-9-1
    6(21)22)17(23)19-8-15-20-
    12-3-1-2-4-14(12)25-15/h1
    -7H,8-9H2,(H,19,23)(H,21,
    22);
    XHXQDRCYBSVXOU-UHFFFAOYSA-N    		 OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3ccccc3n2;
    c1ccc2c(c1)nc(s2)CNC(=O)c3ccc(cc3OCC(=O
    )O)F; O=C(O)COc1cc(F)ccc1C(=O)NCc2nc3ccc
    cc3s2    		 {2-[(1,3-benzothiazol-2-ylmethyl)carbamoyl]-5-fluorophenoxy}acetic acid
    3885
    37W
    ZINC000017076622    		 1 C19 H22 N2 O4 S InChI=1S/C19H22N2O4S/c1-1
    0-7-8-13(9-11(10)2)16-12(
    3)26-19(17(16)18(20)25)21
    -14(22)5-4-6-15(23)24/h7-
    9H,4-6H2,1-3H3,(H2,20,25)
    (H,21,22)(H,23,24);
    ZOPDRGUNCASWKP-UHFFFAOYSA-N    		 Cc1ccc(cc1C)c2c(sc(c2C(=O)N)NC(=O)CCCC(=
    O)O)C; O=C(Nc1sc(c(c1C(=O)N)c2ccc(c(c2)C
    )C)C)CCCC(=O)O; Cc1sc(NC(=O)CCCC(O)=O)c(
    C(N)=O)c1c2ccc(C)c(C)c2    		 5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid
    3886
    37X
    ZINC000098208404    		 17 C27 H52 O12 InChI=1S/C27H52O12/c1-3-5
    -7-9-11-27(12-10-8-6-4-2,
    15-36-25-23(34)21(32)19(3
    0)17(13-28)38-25)16-37-26
    -24(35)22(33)20(31)18(14-
    29)39-26/h17-26,28-35H,3-
    16H2,1-2H3/t17-,18-,19-,2
    0-,21+,22+,23-,24-,25-,26
    -/m0/s1;
    TYXCLOLHZMMLEK-RNDJEAJNSA-N    		 CCCCCCC(CCCCCC)(COC1C(C(C(C(O1)CO)O)O)O)
    COC2C(C(C(C(O2)CO)O)O)O; O(CC(CCCCCC)(CC
    CCCC)COC1OC(CO)C(O)C(O)C1O)C2OC(C(O)C(O)
    C2O)CO; CCCCCCC(CCCCCC)(CO[C@@H]1[C@H]([
    C@@H]([C@H]([C@@H](O1)CO)O)O)O)CO[C@@H]2
    [C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O; C
    CCCCCC(CCCCCC)(CO[CH]1O[CH](CO)[CH](O)[C
    H](O)[CH]1O)CO[CH]2O[CH](CO)[CH](O)[CH](
    O)[CH]2O; CCCCCCC(CCCCCC)(CO[C@H]1O[C@@H
    ](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@H]2O
    [C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O    		 Octyl Glucose Neopentyl Glycol
    3887
    37Y
    ZINC000098208405    		 4 C31 H48 N4 O7 InChI=1S/C31H48N4O7/c1-21
    (20-36)29(38)26(17-23-7-5
    -4-6-8-23)33-31(40)27(18-
    24-9-11-25(41-3)12-10-24)
    34-30(39)22(2)32-28(37)19
    -35-13-15-42-16-14-35/h9-
    12,21-23,26-27,36H,4-8,13
    -20H2,1-3H3,(H,32,37)(H,3
    3,40)(H,34,39)/t21-,22-,2
    6+,27+/m1/s1;
    CTVSVADXPCPAKI-SZUBIPLGSA-N    		 COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2C
    COCC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)[C@H](
    C)CO)cc1; C[C@H](CO)C(=O)[C@H](CC1CCCCC1
    )NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@@H](
    C)NC(=O)CN3CCOCC3; COc1ccc(C[CH](NC(=O)[
    CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](CC3CCCC
    C3)C(=O)[CH](C)CO)cc1; O=C(NC(C(=O)NC(C(
    =O)NC(C(=O)C(C)CO)CC1CCCCC1)Cc2ccc(OC)cc
    2)C)CN3CCOCC3; CC(CO)C(=O)C(CC1CCCCC1)NC
    (=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3C
    COCC3    		 N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide
    3888
    37Z
    CHEMBL36119
    ZINC000001530408    		 1 C8 H21 N3 InChI=1S/C8H21N3/c9-5-1-3
    -7-11-8-4-2-6-10/h11H,1-1
    0H2;
    UODZHRGDSPLRMD-UHFFFAOYSA-N    		 C(CCNCCCCN)CN; NCCCCNCCCCN sym-homospermidine
    3889
    380
    ZINC000006247997    		 1 C24 H26 N4 O3 InChI=1S/C24H26N4O3/c1-30
    -20-13-10-18(14-21(20)31-
    2)22(24(29)27-15-16-6-4-3
    -5-7-16)28-19-11-8-17(9-1
    2-19)23(25)26/h3-14,22,28
    H,15H2,1-2H3,(H3,25,26)(H
    ,27,29)/t22-/m1/s1;
    BMQMRSICTKGCCO-JOCHJYFZSA-N    		 O=C(NCc1ccccc1)C(c2cc(OC)c(OC)cc2)Nc3ccc
    (C(=[N@H])N)cc3; COc1ccc(cc1OC)C(C(=O)NC
    c2ccccc2)Nc3ccc(cc3)C(=N)N; COc1ccc(cc1O
    C)[C@H](C(=O)NCc2ccccc2)Nc3ccc(cc3)C(=N)
    N; COc1ccc(cc1OC)[CH](Nc2ccc(cc2)C(N)=N)
    C(=O)NCc3ccccc3; COc1ccc(cc1OC)[C@@H](Nc
    2ccc(cc2)C(N)=N)C(=O)NCc3ccccc3    		 (2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-2-(3,4-DIMETHOXYPHENYL)ACETAMIDE
    3890
    381
    CHEMBL112362
    ZINC000026988293    		 1 C10 H22 N O2 P InChI=1S/C10H22NO2P/c11-7
    -4-8-14(12,13)9-10-5-2-1-
    3-6-10/h10H,1-9,11H2,(H,1
    2,13);
    XOESDNIUAWGCLU-UHFFFAOYSA-N    		 NCCC[P](O)(=O)CC1CCCCC1; O=P(O)(CC1CCCCC
    1)CCCN; C1CCC(CC1)CP(=O)(CCCN)O    		 (S)-(3-aminopropyl)(cyclohexylmethyl)phosphinic acid;
    CGP 46381
    3891
    382
    DB04591
    ZINC000012504434    		 1 C22 H23 F2 N7 O InChI=1S/C22H23F2N7O/c23-
    22(24,18-7-3-4-9-26-18)12
    -28-21-20-17(8-10-27-21)3
    2-19(30-20)11-15-5-1-2-6-
    16(15)31-14-25-13-29-31/h
    1-2,5-6,8,10,13-14,18,26H
    ,3-4,7,9,11-12H2,(H,27,28
    )/t18-/m1/s1;
    VYJOAYZRCNHDNG-GOSISDBHSA-N    		 c1ccc(c(c1)Cc2nc3c(o2)ccnc3NCC(C4CCCCN4)
    (F)F)n5cncn5; FC(F)(CNc1nccc2oc(Cc3ccccc
    3n4cncn4)nc12)[C@H]5CCCCN5; c1ccc(c(c1)C
    c2nc3c(o2)ccnc3NCC([C@H]4CCCCN4)(F)F)n5c
    ncn5; FC(F)(CNc1nccc2oc(Cc3ccccc3n4cncn4
    )nc12)[CH]5CCCCN5; FC(F)(C1NCCCC1)CNc3nc
    cc2oc(nc23)Cc5ccccc5n4ncnc4    		 (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2-DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN-4-AMINE;
    N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE
    3892
    383
    CHEMBL310012
    ZINC000014967086    		 1 C17 H23 N3 O9 InChI=1S/C17H23N3O9/c18-9
    (5-7-1-3-8(21)4-2-7)14(24
    )19-10(16(25)26)11-12(22)
    17(27)6-29-15(13(17)23)20
    (11)28/h1-4,9-13,15,21-23
    ,27-28H,5-6,18H2,(H,19,24
    )(H,25,26)/t9-,10-,11-,12
    -,13-,15-,17+/m0/s1;
    JOBDOAKLPNMGKV-OEUXZGCXSA-N    		 N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@H]2
    [C@H](O)[C@]3(O)CO[C@@H]([C@@H]3O)N2O)C(
    O)=O; c1cc(ccc1CC(C(=O)NC(C2C(C3(COC(C3O
    )N2O)O)O)C(=O)O)N)O; O=C(O)C(NC(=O)C(N)C
    c1ccc(O)cc1)C3N(O)C2OCC(O)(C2O)C3O; c1cc
    (ccc1C[C@@H](C(=O)N[C@@H]([C@H]2[C@@H]([
    C@@]3(CO[C@@H]([C@@H]3O)[N@@]2O)O)O)C(=O
    )O)N)O; N[CH](Cc1ccc(O)cc1)C(=O)N[CH]([C
    H]2[CH](O)[C]3(O)CO[CH]([CH]3O)N2O)C(O)=
    O    		 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5,8-TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- ACETIC ACID;
    SB-219383
    3893
    384
    ZINC000212414848    		 1 C20 H28 Cl2 N2 O6 S InChI=1S/C20H28Cl2N2O6S/c
    1-28-7-6-23-13-19(30-9-8-
    29-2)17-4-3-5-18(20(23)25
    )24(17)31(26,27)16-11-14(
    21)10-15(22)12-16/h10-12,
    17-19H,3-9,13H2,1-2H3/t17
    -,18+,19+/m1/s1;
    NVEGGBQTNWZDFS-QYZOEREBSA-N    		 COCCO[C@H]1CN(CCOC)C(=O)[C@@H]2CCC[C@H]1
    N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3; COCCN1CC(
    C2CCCC(C1=O)N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)
    OCCOC; COCCO[CH]1CN(CCOC)C(=O)[CH]2CCC[C
    H]1N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3; COCCN1
    C[C@@H]([C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)
    c3cc(cc(c3)Cl)Cl)OCCOC; Clc1cc(cc(Cl)c1)
    S(=O)(=O)N2C3C(=O)N(CC(OCCOC)C2CCC3)CCOC    		 (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
    3894
    385
    CHEMBL206031
    DB04887
    ZINC000003994828    		 4 C33 H41 N3 O10 S2 InChI=1S/C33H41N3O10S2/c1
    -20(2)14-36(48(39,40)25-8
    -9-29-30(13-25)45-19-44-2
    9)15-28(37)27(35-33(38)46
    -31-17-43-32-26(31)10-11-
    41-32)12-22-4-6-24(7-5-22
    )42-16-23-18-47-21(3)34-2
    3/h4-9,13,18,20,26-28,31-
    32,37H,10-12,14-17,19H2,1
    -3H3,(H,35,38)/t26-,27-,2
    8+,31-,32+/m0/s1;
    JORVRJNILJXMMG-OLNQLETPSA-N    		 CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C
    )n2)cc1)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34
    )[S](=O)(=O)c5ccc6OCOc6c5; Cc1nc(cs1)COc
    2ccc(cc2)C[C@@H]([C@@H](C[N@](CC(C)C)S(=
    O)(=O)c3ccc4c(c3)OCO4)O)NC(=O)O[C@H]5CO[
    C@@H]6[C@H]5CCO6; O=S(=O)(c2ccc1OCOc1c2)
    N(CC(C)C)CC(O)C(NC(=O)OC3C4CCOC4OC3)Cc6c
    cc(OCc5nc(sc5)C)cc6; Cc1nc(cs1)COc2ccc(c
    c2)CC(C(CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OC
    O4)O)NC(=O)OC5COC6C5CCO6; CC(C)CN(C[CH](
    O)[CH](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C
    H]3CO[CH]4OCC[CH]34)[S](=O)(=O)c5ccc6OCO
    c6c5    		 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-3-[(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2-HYDROXY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY]BENZYL}PROPYL]CARBAMATE
    3895
    386
    CHEMBL3337845
    ZINC000098208406    		 2 C20 H10 F5 N5 O5 S InChI=1S/C20H10F5N5O5S/c2
    1-19(22,23)33-12-4-2-1-3-
    8(12)15(31)30-18-28-11(7-
    36-18)16(32)29-17-26-9-5-
    13-14(6-10(9)27-17)35-20(
    24,25)34-13/h1-7H,(H,28,3
    0,31)(H2,26,27,29,32);
    DVVVOLSRHWJCHV-UHFFFAOYSA-N    		 O=C(Nc4nc(C(=O)Nc3nc2cc1OC(F)(F)Oc1cc2n3
    )cs4)c5ccccc5OC(F)(F)F; FC(F)(F)Oc1ccccc
    1C(=O)Nc2scc(n2)C(=O)Nc3[nH]c4cc5OC(F)(F
    )Oc5cc4n3; c1ccc(c(c1)C(=O)Nc2nc(cs2)C(=
    O)Nc3[nH]c4cc5c(cc4n3)OC(O5)(F)F)OC(F)(F
    )F    		 N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4-carboxamide
    3896
    387
    CHEMBL2159526
    ZINC000095580621    		 1 C17 H19 Cl2 N3 O2 InChI=1S/C17H19Cl2N3O2/c1
    8-13-7-12(8-14(19)9-13)11
    -20-5-2-6-21-17(24)22-15-
    3-1-4-16(23)10-15/h1,3-4,
    7-10,20,23H,2,5-6,11H2,(H
    2,21,22,24);
    GNDFIQUTHVHDAI-UHFFFAOYSA-N    		 Oc1cccc(NC(=O)NCCCNCc2cc(Cl)cc(Cl)c2)c1;
    Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2cccc(O)c2
    ; c1cc(cc(c1)O)NC(=O)NCCCNCc2cc(cc(c2)Cl
    )Cl    		 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea
    3897
    388
    CHEMBL1230062
    DB07028
    ZINC000013137480    		 6 C16 H12 Br Cl F N O4 InChI=1S/C16H12BrClFNO4/c
    17-10-2-1-9(13(19)5-10)7-
    20-16(23)12-4-3-11(18)6-1
    4(12)24-8-15(21)22/h1-6H,
    7-8H2,(H,20,23)(H,21,22);
    ZLIGBZRXAQNUFO-UHFFFAOYSA-N    		 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2F
    ; Brc1cc(F)c(cc1)CNC(=O)c2ccc(Cl)cc2OCC(
    =O)O; c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc
    (cc2F)Br    		 (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID;
    IDD388
    3898
    389
    ZINC000059046947    		 1 C27 H36 N4 O3 InChI=1S/C27H36N4O3/c1-18
    (2)24(30-25(32)19(3)28)27
    (34)31-16-10-15-23(31)26(
    33)29-17-22(20-11-6-4-7-1
    2-20)21-13-8-5-9-14-21/h4
    -9,11-14,18-19,22-24H,10,
    15-17,28H2,1-3H3,(H,29,33
    )(H,30,32)/t19-,23-,24-/m
    0/s1;
    ZJCCVSICICQPSQ-IGKWTDBASA-N    		 C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@
    H]1C(=O)NCC(c2ccccc2)c3ccccc3)N; CC(C)C(
    C(=O)N1CCCC1C(=O)NCC(c2ccccc2)c3ccccc3)N
    C(=O)C(C)N; CC(C)[C@H](NC(=O)[C@H](C)N)C
    (=O)N1CCC[C@H]1C(=O)NCC(c2ccccc2)c3ccccc
    3; CC(C)[CH](NC(=O)[CH](C)N)C(=O)N1CCC[C
    H]1C(=O)NCC(c2ccccc2)c3ccccc3    		 L-alanyl-L-valyl-N-(2,2-diphenylethyl)-L-prolinamide
    3899
    38A
    ZINC000030836071    		 2 C12 H18 O3 InChI=1S/C12H18O3/c1-7-10
    (4-13)8(2)12(6-15)9(3)11(
    7)5-14/h13-15H,4-6H2,1-3H
    3;
    RZPWWYFQBDXLBQ-UHFFFAOYSA-N    		 Cc1c(c(c(c(c1CO)C)CO)C)CO; Cc1c(CO)c(C)c
    (CO)c(C)c1CO; OCc1c(c(c(c(c1C)CO)C)CO)C    		 (2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
    3900
    38B
    CHEMBL4778111
    ZINC000103525425    		 2 C13 H11 N3 O3 InChI=1S/C13H11N3O3/c1-7-
    14-12(17)10-11(16-19-13(1
    0)15-7)8-5-3-4-6-9(8)18-2
    /h3-6H,1-2H3,(H,14,15,17);
    XCLPDGVIHJQQOR-UHFFFAOYSA-N    		 O=C2NC(=Nc1onc(c12)c3ccccc3OC)C; CC1=Nc2
    c(c(no2)c3ccccc3OC)C(=O)N1; COc1ccccc1c2
    noc3N=C(C)NC(=O)c23    		 3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one
    3901
    38C
    CHEMBL1976041
    ZINC000001651374    		 3 C18 H14 F3 N3 O3 InChI=1S/C18H14F3N3O3/c1-
    27-12-5-2-10(3-6-12)9-22-
    16-15(17(25)26)23-13-7-4-
    11(18(19,20)21)8-14(13)24
    -16/h2-8H,9H2,1H3,(H,22,2
    4)(H,25,26);
    JWXHIZDIJHFSIP-UHFFFAOYSA-N    		 FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(
    OC)cc3; COc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)
    C(F)(F)F)cc1; COc1ccc(cc1)CNc2c(nc3ccc(c
    c3n2)C(F)(F)F)C(=O)O    		 3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
    3902
    38D
    CHEMBL2094666
    ZINC000000095675    		 4 C14 H10 Cl2 N2 O3 InChI=1S/C14H10Cl2N2O3/c1
    5-10-3-1-9(11(16)6-10)7-1
    7-18-14(21)8-2-4-12(19)13
    (20)5-8/h1-7,19-20H,(H,18
    ,21)/b17-7+;
    ISRFJSGSMHRMSJ-REZTVBANSA-N    		 c1cc(c(cc1C(=O)NN=Cc2ccc(cc2Cl)Cl)O)O; c
    1cc(c(cc1C(=O)N/N=C/c2ccc(cc2Cl)Cl)O)O;
    Oc1ccc(cc1O)C(=O)N\N=C\c2ccc(Cl)cc2Cl; O
    c1ccc(cc1O)C(=O)NN=Cc2ccc(Cl)cc2Cl; Clc2
    cc(Cl)ccc2/C=N/NC(=O)c1ccc(O)c(O)c1    		 N'-[(E)-(2,4-dichlorophenyl)methylidene]-3,4-dihydroxybenzohydrazide
    3903
    38E
    ZINC000098208407    		 6 C12 H10 F2 N2 O2 InChI=1S/C12H10F2N2O2/c1-
    6-15-10(12(18)16(6)2)5-7-
    3-8(13)11(17)9(14)4-7/h3-
    5,17H,1-2H3/b10-5-;
    ZDDIJYXDUBFLID-YHYXMXQVSA-N    		 O=C1C(\N=C(N1C)C)=C\c2cc(F)c(O)c(F)c2; C
    N1C(=NC(=Cc2cc(F)c(O)c(F)c2)C1=O)C; CC1=
    NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1C; CC1=N/C
    (=C\c2cc(c(c(c2)F)O)F)/C(=O)N1C; CN1C(=N
    C(=C/c2cc(F)c(O)c(F)c2)\C1=O)C    		 (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one
    3904
    38F
    ZINC000000119204    		 1 C20 H25 N O2 InChI=1S/C20H25NO2/c1-14-
    7-8-20(9-15(14)2)23-13-19
    (22)12-21-18-10-16-5-3-4-
    6-17(16)11-18/h3-9,18-19,
    21-22H,10-13H2,1-2H3/t19-
    /m0/s1;
    ZDNVKJORSKCXID-IBGZPJMESA-N    		 Cc1ccc(OC[CH](O)CNC2Cc3ccccc3C2)cc1C; Cc
    1ccc(OC[C@@H](O)CNC2Cc3ccccc3C2)cc1C; Cc
    1ccc(cc1C)OCC(CNC2Cc3ccccc3C2)O; Cc1ccc(
    cc1C)OC[C@H](CNC2Cc3ccccc3C2)O; O(c1cc(c
    (cc1)C)C)CC(O)CNC3Cc2ccccc2C3    		 (2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
    3905
    38G
    ZINC000098208408    		 1 C24 H27 N5 O3 InChI=1S/C24H27N5O3/c1-28
    (2)12-11-25-24(31)18-6-4-
    5-17(13-18)20-15-26-23-10
    -8-19(27-29(20)23)16-7-9-
    21(30)22(14-16)32-3/h4-10
    ,13-15,24-25,30-31H,11-12
    H2,1-3H3/t24-/m1/s1;
    ASDVVHQAXNTHHM-XMMPIXPASA-N    		 COc1cc(ccc1O)c2ccc3ncc(n3n2)c4cccc(c4)[C
    @@H](O)NCCN(C)C; n2cc(c1cccc(c1)C(O)NCCN
    (C)C)n3nc(ccc23)c4ccc(O)c(OC)c4; CN(C)CC
    NC(c1cccc(c1)c2cnc3n2nc(cc3)c4ccc(c(c4)O
    C)O)O; CN(C)CCN[C@@H](c1cccc(c1)c2cnc3n2
    nc(cc3)c4ccc(c(c4)OC)O)O; COc1cc(ccc1O)c
    2ccc3ncc(n3n2)c4cccc(c4)[CH](O)NCCN(C)C    		 4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol
    3906
    38H
    CHEMBL3342192
    ZINC000198026937    		 8 C35 H28 N8 O4 S2 InChI=1S/C35H28N8O4S2/c44
    -32(41-34-39-27-7-1-2-8-2
    8(27)48-34)25-6-3-5-21-14
    -15-42(19-26(21)25)35-40-
    30(33(45)46)29(49-35)9-4-
    16-47-24-12-10-23(11-13-2
    4)43-31-22(18-38-43)17-36
    -20-37-31/h1-3,5-8,10-13,
    17-18,20H,4,9,14-16,19H2,
    (H,45,46)(H,39,41,44);
    LMOJCFKMCAPGGY-UHFFFAOYSA-N    		 O=C(O)c1nc(sc1CCCOc4ccc(n3ncc2cncnc23)cc
    4)N6CCc5cccc(c5C6)C(=O)Nc7nc8ccccc8s7; c
    1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5
    nc(c(s5)CCCOc6ccc(cc6)n7c8c(cncn8)cn7)C(
    =O)O; OC(=O)c1nc(sc1CCCOc2ccc(cc2)n3ncc4
    cncnc34)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c
    6C5    		 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid
    3907
    38I
    ZINC000263620640    		 3 C20 H30 B Cl2 N2 O5 InChI=1S/C20H30BCl2N2O5/c
    22-17-6-3-13(9-18(17)23)1
    2-25-15-4-5-16(25)11-14(1
    0-15)20(24,19(26)27)7-1-2
    -8-21(28,29)30/h3,6,9,14-
    16,28-30H,1-2,4-5,7-8,10-
    12,24H2,(H,26,27)/q-1/t14
    -,15+,16-,20-/m1/s1;
    KCKQBVVBSIZAMB-UIVXKWKOSA-N    		 [B-](CCCCC(C1CC2CCC(C1)N2Cc3ccc(c(c3)Cl)
    Cl)(C(=O)O)N)(O)(O)O; N[C@](CCCC[B-](O)(
    O)O)(C1C[C@H]2CC[C@@H](C1)N2Cc3ccc(Cl)c(
    Cl)c3)C(O)=O; O=C(O)C(N)(C2CC3N(Cc1ccc(C
    l)c(Cl)c1)C(C2)CC3)CCCC[B-](O)(O)O; [B-]
    (CCCC[C@@](C1C[C@H]2CC[C@@H](C1)N2Cc3ccc
    (c(c3)Cl)Cl)(C(=O)O)N)(O)(O)O; N[C](CCCC
    [B-](O)(O)O)(C1C[CH]2CC[CH](C1)N2Cc3ccc(
    Cl)c(Cl)c3)C(O)=O    		 {(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)borate(1-)
    3908
    38J    		 0 C18 H32 O16 InChI=1S/C18H32O16/c19-1-
    4-7(22)8(23)12(27)17(31-4
    )34-15-6(3-21)32-18(13(28
    )10(15)25)33-14-5(2-20)30
    -16(29)11(26)9(14)24/h4-2
    9H,1-3H2/t4-,5-,6-,7-,8+,
    9-,10-,11-,12-,13-,14-,15
    -,16?,17-,18-/m1/s1;
    FYGDTMLNYKFZSV-DZOUCCHMSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C
    @@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@
    @H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)
    O)O)O; O(C1C(OC(O)C(O)C1O)CO)C3OC(C(OC2O
    C(CO)C(O)C(O)C2O)C(O)C3O)CO; C(C1C(C(C(C
    (O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO
    )CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](O)[
    CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)
    [CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1O; OC
    [C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@
    H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C
    @H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]
    1O    		 alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose;
    beta-MALTOTRIOSE
    3909
    38K
    CHEMBL3746548
    ZINC000144658963    		 8 C22 H19 N5 O6 S InChI=1S/C22H19N5O6S/c1-3
    2-20-16(10-25-22(27-20)33
    -2)12-6-7-15-17(9-12)24-1
    1-18(34(23,30)31)19(15)26
    -14-5-3-4-13(8-14)21(28)2
    9/h3-11H,1-2H3,(H,24,26)(
    H,28,29)(H2,23,30,31);
    MLYRMKRMNOWBAV-UHFFFAOYSA-N    		 COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=
    O)c(cnc3c2)[S](N)(=O)=O; O=C(O)c1cc(ccc1
    )Nc4c(cnc3cc(c2cnc(OC)nc2OC)ccc34)S(=O)(
    =O)N; COc1c(cnc(n1)OC)c2ccc3c(c2)ncc(c3N
    c4cccc(c4)C(=O)O)S(=O)(=O)N    		 3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino}benzoic acid
    3910
    38L
    ZINC000090393817    		 8 C6 H5 N O4 InChI=1S/C6H5NO4/c8-4-2-1
    -3-5(9)6(4)7(10)11/h1-3,8
    -9H;
    ZLCPKMIJYMHZMJ-UHFFFAOYSA-N    		 O=[N+]([O-])c1c(O)cccc1O; Oc1cccc(O)c1[N
    +]([O-])=O; c1cc(c(c(c1)O)[N+](=O)[O-])O    		 2-nitrobenzene-1,3-diol
    3911
    38M
    ZINC000038398331    		 1 C29 H35 Cl N4 O2 S InChI=1S/C29H35ClN4O2S/c1
    -2-3-13-25(27(36)33-17-8-
    15-29(20-33)14-7-16-31-19
    -29)37-28-32-24-12-5-4-11
    -23(24)26(35)34(28)22-10-
    6-9-21(30)18-22/h4-6,9-12
    ,18,25,31H,2-3,7-8,13-17,
    19-20H2,1H3/t25-,29-/m0/s
    1;
    GMBUMIBZLYNLLU-SVEHJYQDSA-N    		 CCCCC(C(=O)N1CCCC2(C1)CCCNC2)SC3=Nc4cccc
    c4C(=O)N3c5cccc(c5)Cl; Clc1cccc(c1)N4C(=
    O)c5ccccc5N=C4SC(C(=O)N2CCCC3(C2)CNCCC3)
    CCCC; CCCC[C@@H](C(=O)N1CCC[C@@]2(C1)CCC
    NC2)SC3=Nc4ccccc4C(=O)N3c5cccc(c5)Cl; CC
    CC[CH](SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)
    C(=O)N4CCC[C]5(CCCNC5)C4; CCCC[C@H](SC1=
    Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC[
    C@]5(CCCNC5)C4    		 3-(3-chlorophenyl)-2-({(1S)-1-[(6S)-2,8-diazaspiro[5.5]undec-2-ylcarbonyl]pentyl}sulfanyl)quinazolin-4(3H)-one
    3912
    38N
    ZINC000098208409    		 4 C31 H48 N4 O7 InChI=1S/C31H48N4O7/c1-21
    (20-36)29(38)26(17-23-7-5
    -4-6-8-23)33-31(40)27(18-
    24-9-11-25(41-3)12-10-24)
    34-30(39)22(2)32-28(37)19
    -35-13-15-42-16-14-35/h9-
    12,21-23,26-27,36H,4-8,13
    -20H2,1-3H3,(H,32,37)(H,3
    3,40)(H,34,39)/t21-,22+,2
    6+,27+/m1/s1;
    CTVSVADXPCPAKI-SEEQBUNISA-N    		 COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOC
    C2)C(=O)N[CH](CC3CCCCC3)C(=O)[CH](C)CO)c
    c1; COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C
    N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)[C@
    H](C)CO)cc1; O=C(NC(C(=O)NC(C(=O)NC(C(=O
    )C(C)CO)CC1CCCCC1)Cc2ccc(OC)cc2)C)CN3CCO
    CC3; CC(CO)C(=O)C(CC1CCCCC1)NC(=O)C(Cc2c
    cc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3; C[C
    @H](CO)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](
    Cc2ccc(cc2)OC)NC(=O)[C@H](C)NC(=O)CN3CCO
    CC3    		 N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide
    3913
    38O
    CHEMBL522892
    DB05928
    ZINC000003816310    		 14 C21 H21 F N6 O InChI=1S/C21H21FN6O/c1-27
    -7-9-28(10-8-27)12-5-6-14
    -16(11-12)25-20(24-14)18-
    19(23)17-13(22)3-2-4-15(1
    7)26-21(18)29/h2-6,11H,7-
    10H2,1H3,(H,24,25)(H3,23,
    26,29);
    PIQCTGMSNWUMAF-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)C4=C(c5c(
    cccc5F)NC4=O)N; CN1CCN(CC1)c2ccc3[nH]c(n
    c3c2)C4=C(N)c5c(F)cccc5NC4=O; Fc1cccc2c1
    C(N)=C(C(=O)N2)c4nc5cc(N3CCN(C)CC3)ccc5n
    4    		 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one;
    Dovitinib
    3914
    38P
    CHEMBL1230065
    DB12696
    ZINC000036475284    		 2 C22 H26 N6 O2 InChI=1S/C22H26N6O2/c1-4-
    9-23-22(30)17-11-28-19(14
    (17)3)20(24-12-25-28)27-1
    8-10-15(6-5-13(18)2)21(29
    )26-16-7-8-16/h5-6,10-12,
    16H,4,7-9H2,1-3H3,(H,23,3
    0)(H,26,29)(H,24,25,27);
    GDTQLZHHDRRBEB-UHFFFAOYSA-N    		 O=C(NC1CC1)c2cc(c(cc2)C)Nc3ncnn4cc(c(c34
    )C)C(=O)NCCC; CCCNC(=O)c1cn2c(c1C)c(ncn2
    )Nc3cc(ccc3C)C(=O)NC4CC4; CCCNC(=O)c1cn2
    ncnc(Nc3cc(ccc3C)C(=O)NC4CC4)c2c1C    		 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
    3915
    38Q
    ZINC000072319546    		 8 C23 H19 N5 O5 InChI=1S/C23H19N5O5/c1-32
    -21-16(10-26-23(28-21)33-
    2)12-6-7-15-18(9-12)25-11
    -17(20(24)29)19(15)27-14-
    5-3-4-13(8-14)22(30)31/h3
    -11H,1-2H3,(H2,24,29)(H,2
    5,27)(H,30,31);
    HTIWSTZLJVBFSO-UHFFFAOYSA-N    		 COc1c(cnc(n1)OC)c2ccc3c(c2)ncc(c3Nc4cccc
    (c4)C(=O)O)C(=O)N; COc1ncc(c(OC)n1)c2ccc
    3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)C(N)=O; O=
    C(O)c1cc(ccc1)Nc4c(C(=O)N)cnc3cc(c2cnc(O
    C)nc2OC)ccc34    		 3-{[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino}benzoic acid
    3916
    38R
    ZINC000095920754    		 2 C20 H21 N7 InChI=1S/C20H21N7/c21-11-
    9-14-5-7-16(8-6-14)23-20-
    22-12-10-18(25-20)24-19-1
    3-17(26-27-19)15-3-1-2-4-
    15/h5-8,10,12-13,15H,1-4,
    9H2,(H3,22,23,24,25,26,27
    );
    VKAOLAKWGBXOCQ-UHFFFAOYSA-N    		 c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc(n[nH]3)C4
    CCCC4; N#CCc1ccc(Nc2nccc(Nc3[nH]nc(c3)C4
    CCCC4)n2)cc1; N#CCc1ccc(cc1)Nc2nccc(n2)N
    c3cc(nn3)C4CCCC4    		 [4-({4-[(3-cyclopentyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile
    3917
    38S
    CHEMBL444314
    ZINC000000120584    		 1 C10 H14 N2 O4 InChI=1S/C10H14N2O4/c1-6-
    4-12(10(15)11-9(6)14)8-3-
    2-7(5-13)16-8/h4,7-8,13H,
    2-3,5H2,1H3,(H,11,14,15)/
    t7-,8+/m0/s1;
    XKKCQTLDIPIRQD-JGVFFNPUSA-N    		 CC1=CN([C@H]2CC[C@@H](CO)O2)C(=O)NC1=O;
    CC1=CN(C(=O)NC1=O)C2CCC(O2)CO; O=C1NC(=O
    )N(C=C1C)C2OC(CC2)CO; CC1=CN([CH]2CC[CH]
    (CO)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@
    H]2CC[C@H](O2)CO    		 1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione;
    3'-deoxy thymidine
    3918
    38T
    CHEMBL106175
    ZINC000002583634    		 3 C10 H14 N2 O6 InChI=1S/C10H14N2O6/c1-4-
    2-12(10(17)11-8(4)16)9-7(
    15)6(14)5(3-13)18-9/h2,5-
    7,9,13-15H,3H2,1H3,(H,11,
    16,17)/t5-,6-,7-,9-/m1/s1;
    DWRXFEITVBNRMK-JXOAFFINSA-N    		 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O; CC1
    =CN([CH]2O[CH](CO)[CH](O)[CH]2O)C(=O)NC1
    =O; CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H
    ]([C@H](O2)CO)O)O; CC1=CN([C@@H]2O[C@H](
    CO)[C@@H](O)[C@H]2O)C(=O)NC1=O; O=C1NC(=
    O)N(C=C1C)C2OC(C(O)C2O)CO    		 5-methyluridine
    3919
    38U
    ZINC000000406928    		 0 C11 H10 O2 InChI=1S/C11H10O2/c1-7-9-
    5-3-2-4-8(9)6-10(7)11(12)
    13/h2-5H,6H2,1H3,(H,12,13
    );
    RONBYWGSEXDEKC-UHFFFAOYSA-N    		 CC1=C(Cc2ccccc12)C(O)=O; CC1=C(Cc2c1cccc
    2)C(=O)O; O=C(O)C2=C(c1ccccc1C2)C    		 3-methyl-1H-indene-2-carboxylic acid
    3920
    38V
    ZINC000263620933    		 2 C21 H30 N10 O19 P4 InChI=1S/C21H30N10O19P4/c
    22-15-9-16(25-3-24-15)30(
    4-26-9)20-13(34)14(8(48-2
    0)2-45-51(36,37)6-52(38,3
    9)50-53(40,41)42)49-54(43
    ,44)46-1-7-11(32)12(33)19
    (47-7)31-5-27-10-17(31)28
    -21(23)29-18(10)35/h3-5,7
    -8,11-14,19-20,32-34H,1-2
    ,6H2,(H,36,37)(H,38,39)(H
    ,43,44)(H2,22,24,25)(H2,4
    0,41,42)(H3,23,28,29,35)/
    t7-,8-,11-,12-,13-,14-,19
    -,20-/m1/s1;
    QFHKDAVOJDVDDK-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)OP(
    =O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5c
    nc6c5NC(=NC6=O)N)O)O)O)N; NC1=NC(=O)c2nc
    n([C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H
    ](O)[C@@H](O[C@@H]4CO[P](O)(=O)C[P](O)(=
    O)O[P](O)(O)=O)n5cnc6c(N)ncnc56)[C@@H](O
    )[C@H]3O)c2N1; c1nc(c2c(n1)n(cn2)C3C(C(C
    (O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)OP(=O)
    (O)OCC4C(C(C(O4)n5cnc6c5NC(=NC6=O)N)O)O)
    O)N; NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)
    (=O)O[CH]4[CH](O)[CH](O[CH]4CO[P](O)(=O)
    C[P](O)(=O)O[P](O)(O)=O)n5cnc6c(N)ncnc56
    )[CH](O)[CH]3O)c2N1
    3921
    38W
    CHEMBL3969942
    ZINC000145434827    		 1 C21 H22 N6 O InChI=1S/C21H22N6O/c1-21(
    2,3)25-20-27-26-19(28-20)
    13-6-7-17-14(10-13)15(11-
    23-17)18-22-9-8-16(24-18)
    12-4-5-12/h6-12,23H,4-5H2
    ,1-3H3,(H,25,27);
    BQKBRLMFCCUJQA-UHFFFAOYSA-N    		 CC(C)(C)Nc1nnc(o1)c2ccc3c(c2)c(c[nH]3)c4
    nccc(n4)C5CC5; n1nc(oc1c5ccc4ncc(c2nc(cc
    n2)C3CC3)c4c5)NC(C)(C)C; CC(C)(C)Nc1oc(n
    n1)c2ccc3[nH]cc(c4nccc(n4)C5CC5)c3c2    		 N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
    3922
    38X
    ZINC000098208410    		 7 C37 H46 N4 O5 InChI=1S/C37H46N4O5/c1-22
    (21-42)34(43)32(17-25-11-
    5-4-6-12-25)40-37(46)33(1
    9-27-20-38-31-16-10-9-15-
    29(27)31)41-35(44)24(3)39
    -36(45)30-18-26-13-7-8-14
    -28(26)23(30)2/h7-10,13-1
    6,20,22,24-25,32-33,38,42
    H,4-6,11-12,17-19,21H2,1-
    3H3,(H,39,45)(H,40,46)(H,
    41,44)/t22-,24-,32+,33+/m
    1/s1;
    WFCYBAJFPAJLJW-BVZMXYCPSA-N    		 CC1=C(Cc2c1cccc2)C(=O)NC(C)C(=O)NC(Cc3c[
    nH]c4c3cccc4)C(=O)NC(CC5CCCCC5)C(=O)C(C)
    CO; O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C
    2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)CC5CCC
    CC5; CC1=C(Cc2c1cccc2)C(=O)N[C@H](C)C(=O
    )N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](
    CC5CCCCC5)C(=O)[C@H](C)CO; C[CH](CO)C(=O
    )[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c3ccc
    cc23)NC(=O)[CH](C)NC(=O)C4=C(C)c5ccccc5C
    4; C[C@H](CO)C(=O)[C@H](CC1CCCCC1)NC(=O)
    [C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)N
    C(=O)C4=C(C)c5ccccc5C4    		 N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
    3923
    38Y
    ZINC000584904661    		 1 C20 H25 B Br N6 O9 P InChI=1S/C20H25BBrN6O9P/c
    1-2-32-10-3-4-12(22)11(5-
    10)13(6-23)35-21-36-16-14
    (7-33-38(29,30)31)34-20(1
    7(16)37-21)28-9-27-15-18(
    24)25-8-26-19(15)28/h3-5,
    8-9,13-14,16-17,20H,2,6-7
    ,23H2,1H3,(H2,24,25,26)(H
    2,29,30,31)/t13-,14-,16-,
    17-,20-/m1/s1;
    SFZDVNHRQSVZOB-CDUMDVBJSA-N    		 CCOc1ccc(Br)c(c1)[C@@H](CN)OB2O[C@@H]3[C
    @@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cn
    c5c(N)ncnc45; B1(OC2C(OC(C2O1)n3cnc4c3nc
    nc4N)COP(=O)(O)O)OC(CN)c5cc(ccc5Br)OCC;
    B1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3cnc4
    c3ncnc4N)COP(=O)(O)O)O[C@H](CN)c5cc(ccc5
    Br)OCC; CCOc1ccc(Br)c(c1)[CH](CN)OB2O[CH
    ]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc
    5c(N)ncnc45; Brc1ccc(OCC)cc1C(OB4OC5C(OC
    (n2c3ncnc(N)c3nc2)C5O4)COP(=O)(O)O)CN    		 3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE
    3924
    38Z
    CHEMBL3590107
    ZINC000096174209    		 7 C33 H33 N9 O2 InChI=1S/C33H33N9O2/c43-3
    0(42-18-16-41(17-19-42)27
    -5-2-24(3-6-27)32-35-11-1
    -12-36-32)22-40-15-10-25(
    21-40)33(44)37-26-4-7-29-
    28(20-26)31(39-38-29)23-8
    -13-34-14-9-23/h1-9,11-14
    ,20,25H,10,15-19,21-22H2,
    (H,37,44)(H,38,39)/t25-/m
    1/s1;
    HDAJDNHIBCDLQF-RUZDIDTESA-N    		 c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CC
    C(C4)C(=O)Nc5ccc6c(c5)c([nH]n6)c7ccncc7;
    c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4C
    C[C@H](C4)C(=O)Nc5ccc6c(c5)c([nH]n6)c7cc
    ncc7; O=C(CN1CC[CH](C1)C(=O)Nc2ccc3n[nH]
    c(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7nc
    ccn7; O=C(CN1CC[C@H](C1)C(=O)Nc2ccc3n[nH
    ]c(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7n
    cccn7; O=C(N3CCN(c2ccc(c1ncccn1)cc2)CC3)
    CN7CCC(C(=O)Nc5cc6c(c4ccncc4)nnc6cc5)C7    		 (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
    3925
    390
    CHEMBL583042
    ZINC000035880991    		 2 C24 H20 Cl2 F N5 O2 InChI=1S/C24H20Cl2FN5O2/c
    1-13-10-29-24(31-19-6-5-1
    7(27)9-18(19)26)32-22(13)
    15-8-20(28-11-15)23(34)30
    -21(12-33)14-3-2-4-16(25)
    7-14/h2-11,21,28,33H,12H2
    ,1H3,(H,30,34)(H,29,31,32
    )/t21-/m1/s1;
    WUTVMXLIGHTZJC-OAQYLSRUSA-N    		 Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3cccc(
    c3)Cl)Nc4ccc(cc4Cl)F; Cc1cnc(nc1c2cc([nH
    ]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(c
    c4Cl)F; Clc1cccc(c1)C(NC(=O)c4cc(c2nc(nc
    c2C)Nc3ccc(F)cc3Cl)cn4)CO; Cc1cnc(Nc2ccc
    (F)cc2Cl)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c
    4cccc(Cl)c4; Cc1cnc(Nc2ccc(F)cc2Cl)nc1c3
    c[nH]c(c3)C(=O)N[CH](CO)c4cccc(Cl)c4    		 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
    3926
    391
    CHEMBL390674
    DB07029
    ZINC000016052317    		 1 C21 H16 N4 O4 InChI=1S/C21H16N4O4/c1-14
    -10-20(28-17-6-7-18-19(11
    -17)27-13-26-18)24-21(23-
    14)29-16-4-2-15(3-5-16)25
    -9-8-22-12-25/h2-12H,13H2
    ,1H3;
    QQBNDYARFVOEGW-UHFFFAOYSA-N    		 Cc1cc(nc(n1)Oc2ccc(cc2)n3ccnc3)Oc4ccc5c(
    c4)OCO5; O4c5ccc(Oc3nc(Oc2ccc(n1ccnc1)cc
    2)nc(c3)C)cc5OC4; Cc1cc(Oc2ccc3OCOc3c2)n
    c(Oc4ccc(cc4)n5ccnc5)n1    		 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE
    3927
    392
    CHEMBL2159525
    ZINC000095580654    		 1 C17 H19 Cl2 N3 O2 InChI=1S/C17H19Cl2N3O2/c1
    8-13-8-12(9-14(19)10-13)1
    1-20-6-3-7-21-17(24)22-15
    -4-1-2-5-16(15)23/h1-2,4-
    5,8-10,20,23H,3,6-7,11H2,
    (H2,21,22,24);
    ZTLHNGCVRZQIRX-UHFFFAOYSA-N    		 c1ccc(c(c1)NC(=O)NCCCNCc2cc(cc(c2)Cl)Cl)
    O; Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2ccccc2O
    ; Oc1ccccc1NC(=O)NCCCNCc2cc(Cl)cc(Cl)c2    		 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphenyl)urea
    3928
    393
    CHEMBL241577
    DB07030
    ZINC000013137481    		 8 C16 H13 Cl N2 O6 InChI=1S/C16H13ClN2O6/c17
    -11-4-5-13(14(7-11)25-9-1
    5(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);
    VABIMMIJVWNHFI-UHFFFAOYSA-N    		 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2cccc(c2)[N+
    ]([O-])=O; O=C(c1c(OCC(=O)O)cc(Cl)cc1)NC
    c2cccc([N+]([O-])=O)c2; c1cc(cc(c1)[N+](
    =O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl    		 (5-CHLORO-2-{[(3-NITROBENZYL)AMINO]CARBONYL}PHENOXY)ACETIC ACID;
    IDD393
    3929
    394
    DB07031
    ZINC000003871759    		 1 C23 H26 F N O4 InChI=1S/C23H26FNO4/c1-22
    (2)9-10-23(3,4)16-11-13(5
    -7-15(16)22)19(26)20(27)2
    5-18-8-6-14(21(28)29)12-1
    7(18)24/h5-8,11-12,19,26H
    ,9-10H2,1-4H3,(H,25,27)(H
    ,28,29)/t19-/m1/s1;
    AANFHDFOMFRLLR-LJQANCHMSA-N    		 CC1(C)CCC(C)(C)c2cc(ccc12)[C@@H](O)C(=O)
    Nc3ccc(cc3F)C(O)=O; O=C(O)c1ccc(c(F)c1)N
    C(=O)C(O)c2ccc3c(c2)C(CCC3(C)C)(C)C; CC1
    (C)CCC(C)(C)c2cc(ccc12)[CH](O)C(=O)Nc3cc
    c(cc3F)C(O)=O; CC1(CCC(c2c1ccc(c2)C(C(=O
    )Nc3ccc(cc3F)C(=O)O)O)(C)C)C; CC1(CCC(c2
    c1ccc(c2)[C@H](C(=O)Nc3ccc(cc3F)C(=O)O)O
    )(C)C)C    		 R-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID;
    BMS270394
    3930
    395    		 0 C23 H26 F N O4 InChI=1/C23H26FNO4/c1-22(
    2)9-10-23(3,4)16-11-13(5-
    7-15(16)22)19(26)20(27)25
    -18-8-6-14(21(28)29)12-17
    (18)24/h5-8,11-12,19,26H,
    9-10H2,1-4H3,(H,25,27)(H,
    28,29)/t19-/m0/s1/f/h25,2
    8H;
    AANFHDFOMFRLLR-YYAIOWFZDI    		 O=C(O)c1ccc(c(F)c1)NC(=O)C(O)c2ccc3c(c2)
    C(CCC3(C)C)(C)C; CC1(CCC(c2c1ccc(c2)[C@@
    H](C(=O)Nc3ccc(cc3F)C(=O)O)O)(C)C)C; CC1
    (C)CCC(C)(C)c2cc(ccc12)[CH](O)C(=O)Nc3cc
    c(cc3F)C(O)=O; CC1(CCC(c2c1ccc(c2)C(C(=O
    )Nc3ccc(cc3F)C(=O)O)O)(C)C)C; CC1(C)CCC(
    C)(C)c2cc(ccc12)[C@H](O)C(=O)Nc3ccc(cc3F
    )C(O)=O    		 S-3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID;
    BMS270395
    3931
    396
    CHEMBL272267
    ZINC000016052880    		 1 C28 H25 Cl N4 O4 InChI=1S/C28H25ClN4O4/c1-
    32-20-13-18(26(35)30-8-11
    -33-9-4-5-10-33)22(34)14-
    17(20)23-21(32)12-16(15-6
    -2-3-7-19(15)29)24-25(23)
    28(37)31-27(24)36/h2-3,6-
    7,12-14,34H,4-5,8-11H2,1H
    3,(H,30,35)(H,31,36,37);
    LFRLUVCEFWYSFT-UHFFFAOYSA-N    		 Cn1c2cc(c(O)cc2c3c1cc(c4ccccc4Cl)c5C(=O)
    NC(=O)c35)C(=O)NCCN6CCCC6; Clc1ccccc1c2c
    c6c(c3c2C(=O)NC3=O)c5c(cc(C(=O)NCCN4CCCC
    4)c(O)c5)n6C; Cn1c2cc(c3c(c2c4c1cc(c(c4)
    O)C(=O)NCCN5CCCC5)C(=O)NC3=O)c6ccccc6Cl    		 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamide
    3932
    397
    CHEMBL367588
    DB07032
    ZINC000003816519    		 2 C14 H10 O3 InChI=1S/C14H10O3/c15-11-
    3-1-9(2-4-11)14-8-10-7-12
    (16)5-6-13(10)17-14/h1-8,
    15-16H;
    SNNNDCMXZYWCCI-UHFFFAOYSA-N    		 c1cc(ccc1c2cc3cc(ccc3o2)O)O; Oc1ccc(cc1)
    c2oc3ccc(O)cc3c2; Oc3ccc(c2oc1ccc(O)cc1c
    2)cc3    		 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL
    3933
    398
    CHEMBL2031018
    ZINC000150340709    		 10 C40 H41 Cl I N5 O5 S InChI=1S/C40H41ClIN5O5S/c
    1-4-6-19-45(20-7-5-2)40(5
    0)37-36(41)26(3)47(43-37)
    35-17-14-29(24-34(35)39(4
    9)46-21-18-27-10-8-9-11-3
    0(27)25-46)38(48)44-53(51
    ,52)33-16-13-28-12-15-32(
    42)22-31(28)23-33/h8-17,2
    2-24H,4-7,18-21,25H2,1-3H
    3,(H,44,48);
    DKJBPPVETUSFTM-UHFFFAOYSA-N    		 CCCCN(CCCC)C(=O)c1c(c(n(n1)c2ccc(cc2C(=O
    )N3CCc4ccccc4C3)C(=O)NS(=O)(=O)c5ccc6ccc
    (cc6c5)I)C)Cl; CCCCN(CCCC)C(=O)c1nn(c(C)
    c1Cl)c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)N
    [S](=O)(=O)c5ccc6ccc(I)cc6c5; Ic2cc1cc(c
    cc1cc2)S(=O)(=O)NC(=O)c3cc(c(cc3)n4nc(c(
    Cl)c4C)C(=O)N(CCCC)CCCC)C(=O)N6Cc5ccccc5
    CC6    		 N,N-dibutyl-4-chloranyl-1-[2-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-4-[(7-iodanylnaphthalen-2-yl)sulfonylcarbamoyl]phenyl]-5-methyl-pyrazole-3-carboxamide
    3934
    39A
    DB03730    		 2 C7 H10 N5 InChI=1S/C7H9N5/c1-11-3-9
    -5-6(8)10-4-12(2)7(5)11/h
    3-4,8H,1-2H3/p+1;
    YXTNRNJPEDJTNF-UHFFFAOYSA-O    		 Cn1cnc2c(N)nc[n+](C)c12; n2c[n+](c1c(ncn
    1C)c2N)C; Cn1cnc2c1[n+](cnc2N)C    		 6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM;
    3,9-DIMETHYLADENINE
    3935
    39B    		 4 C8 H9 B9 N4 InChI=1S/C8H9B9N4/c1-3-4(
    5(18)21-6(19)20-3)2-8-7-9
    -11-10(8)14(8)12(7,8)13(7
    ,9)15(9,11)16(10,11,14)17
    (12,13,14)15/h2H2,1H3,(H4
    ,18,19,20,21)/q+1;
    LMKIHIJGTSLZFQ-UHFFFAOYSA-N    		 B123B45B167B289B31B823B966B744B622[C@@]4
    5[C+]321Cc1c(nc(nc1N)N)C; n1c(c(c(nc1N)N
    )CC29%12B8B%157%10B4[H]B53C2%11B36%13B45
    %15B67%14B89%10B%11%12%13%14)C; Cc1nc(N)
    nc(N)c1C[C+]234[B-]56[B]78[B+]9%10[C]2%1
    1[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]
    4%11%12[B]%13%14%15%16; Cc1nc(N)nc(N)c1C
    [C+]234[B-]56[B]78[B+]9%10[C@@]2%11[B]9%
    12%13[B]7%10%14[B]58%15[B]36%16[B]4%11%1
    2[B]%13%14%15%16; B123B45B167B289B31B823
    B966B744B622C45[C+]321Cc1c(nc(nc1N)N)C    		 (S)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE
    3936
    39C
    ZINC000098208411    		 0 C12 H17 N O2 InChI=1S/C12H17NO2/c1-9(8
    -14)12(15)11(13)7-10-5-3-
    2-4-6-10/h2-6,9,11,14H,7-
    8,13H2,1H3/t9-,11+/m1/s1;
    OVHBSFZAVHCWPL-KOLCDFICSA-N    		 C[CH](CO)C(=O)[CH](N)Cc1ccccc1; CC(CO)C(
    =O)C(Cc1ccccc1)N; C[C@H](CO)C(=O)[C@@H](
    N)Cc1ccccc1; C[C@H](CO)C(=O)[C@H](Cc1ccc
    cc1)N; O=C(C(N)Cc1ccccc1)C(C)CO    		 (2S,4R)-2-amino-5-hydroxy-4-methyl-1-phenylpentan-3-one
    3937
    39D
    CHEMBL3547696    		 1 C26 H31 N5 O2 InChI=1S/C26H31N5O2/c27-1
    5-18-6-8-21(9-7-18)26(33)
    31-22(14-17-4-2-1-3-5-17)
    25-29-16-23(30-25)19-10-1
    2-20(13-11-19)24(28)32/h1
    -5,10-13,16,18,21-22H,6-9
    ,14-15,27H2,(H2,28,32)(H,
    29,30)(H,31,33)/t18-,21-,
    22-/m0/s1;
    UXCQKLRVLBOFGG-NYVOZVTQSA-N    		 c1ccc(cc1)CC(c2[nH]cc(n2)c3ccc(cc3)C(=O)
    N)NC(=O)C4CCC(CC4)CN; NC[CH]1CC[CH](CC1)
    C(=O)N[CH](Cc2ccccc2)c3[nH]cc(n3)c4ccc(c
    c4)C(N)=O; O=C(NC(c1nc(cn1)c2ccc(C(=O)N)
    cc2)Cc3ccccc3)C4CCC(CN)CC4; NC[C@@H]1CC[
    C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]cc
    (n3)c4ccc(cc4)C(N)=O; c1ccc(cc1)C[C@@H](
    c2[nH]cc(n2)c3ccc(cc3)C(=O)N)NC(=O)C4CCC
    (CC4)CN    		 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide
    3938
    39E    		 0 C8 H20 B9 N4 InChI=1S/C8H20B9N4/c1-3-4
    (5(18)21-6(19)20-3)2-8-7-
    11-13(7)12(7,8)14(8)9(8)1
    5(14)10(22-11)16(11,13,15
    )17(12,13,14)15/h7,9-17H,
    2H2,1H3,(H4,18,19,20,21);
    ITWYLEOPKOXNTM-UHFFFAOYSA-N    		 [H]1[BH]2[BH]345[BH]267[BH]18[BH]691[BH]
    732[BH]434[BH]292[CH]18C23([BH]54)Cc1c(n
    c(nc1N)N)C; Cc1nc(N)nc(N)c1C[C+]234[BH-]
    5[BH]267[BH]389[CH]4%10[BH2]%11[BH]%12%1
    3%14[BH2-][BH+]56%12[BH]78%13[BH]9%10%11
    %14; n1c(c(c(nc1N)N)CC29%12B8B%157%10B4[
    H]B53C2%11B36%13B45%15B67%14B89%10B%11%1
    2%13%14)C    		 (R)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE
    3939
    39F
    CHEMBL3398612    		 1 C26 H30 Cl N7 O InChI=1S/C26H30ClN7O/c27-
    23-22(18-10-11-19-20(13-1
    8)33-34-24(19)29)31-25(32
    -23)21(12-15-4-2-1-3-5-15
    )30-26(35)17-8-6-16(14-28
    )7-9-17/h1-5,10-11,13,16-
    17,21H,6-9,12,14,28H2,(H,
    30,35)(H,31,32)(H3,29,33,
    34)/t16-,17-,21-/m0/s1;
    IOLSRAXZCKDSPO-FIKGOQFSSA-N    		 NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccc
    cc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4;
    c3(nc(C(Cc1ccccc1)NC(=O)C2CCC(CC2)CN)nc
    3Cl)c4ccc5c(c4)nnc5N; c1ccc(cc1)C[C@@H](
    c2[nH]c(c(n2)c3ccc4c(c3)n[nH]c4N)Cl)NC(=
    O)C5CCC(CC5)CN; NC[CH]1CC[CH](CC1)C(=O)N
    [CH](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N
    )[nH]nc5c4; c1ccc(cc1)CC(c2[nH]c(c(n2)c3
    ccc4c(c3)n[nH]c4N)Cl)NC(=O)C5CCC(CC5)CN    		 trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide
    3940
    39G
    CHEMBL3393296
    ZINC000012340551    		 5 C22 H26 N4 O3 S InChI=1S/C22H26N4O3S/c1-5
    -9-21-19(15-23-26(21)17-1
    0-7-6-8-11-17)22(27)24-20
    -14-18(13-12-16(20)2)30(2
    8,29)25(3)4/h6-8,10-15H,5
    ,9H2,1-4H3,(H,24,27);
    MOBKKWWSLMVASV-UHFFFAOYSA-N    		 CCCc1n(ncc1C(=O)Nc2cc(ccc2C)[S](=O)(=O)N
    (C)C)c3ccccc3; O=S(=O)(N(C)C)c1cc(c(cc1)
    C)NC(=O)c2c(n(nc2)c3ccccc3)CCC; CCCc1c(c
    nn1c2ccccc2)C(=O)Nc3cc(ccc3C)S(=O)(=O)N(
    C)C    		 N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
    3941
    39H
    CHEMBL2315283
    ZINC000095593620    		 8 C23 H21 N3 O3 InChI=1S/C23H21N3O3/c1-26
    -23(28)17-8-3-2-6-15(17)1
    9(25-26)13-22(27)24-14-10
    -11-21-18(12-14)16-7-4-5-
    9-20(16)29-21/h2-3,6,8,10
    -12H,4-5,7,9,13H2,1H3,(H,
    24,27);
    GMQDVIPGHXODOQ-UHFFFAOYSA-N    		 O=C2c1ccccc1C(=NN2C)CC(=O)Nc5cc3c(oc4c3C
    CCC4)cc5; CN1N=C(CC(=O)Nc2ccc3oc4CCCCc4c
    3c2)c5ccccc5C1=O; CN1C(=O)c2ccccc2C(=N1)
    CC(=O)Nc3ccc4c(c3)c5c(o4)CCCC5    		 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide;
    D67
    3942
    39I
    CHEMBL1997924
    ZINC000063539379    		 3 C19 H18 N6 S InChI=1S/C19H18N6S/c1-2-4
    -12(5-3-1)11-20-19-21-14-
    8-9-26-17(14)18(23-19)22-
    16-10-15(24-25-16)13-6-7-
    13/h1-5,8-10,13H,6-7,11H2
    ,(H3,20,21,22,23,24,25);
    TVUWQDLBEOZVOU-UHFFFAOYSA-N    		 C1CC1c2cc([nH]n2)Nc3nc(NCc4ccccc4)nc5ccs
    c35; c1ccc(cc1)CNc2nc3ccsc3c(n2)Nc4cc(n[
    nH]4)C5CC5    		 ~{N}4-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-~{N}2-(phenylmethyl)thieno[3,2-d]pyrimidine-2,4-diamine
    3943
    39J
    ZINC000002038037    		 2 C4 H7 Cl O2 InChI=1S/C4H7ClO2/c1-2-3(
    5)4(6)7/h3H,2H2,1H3,(H,6,
    7)/t3-/m0/s1;
    RVBUZBPJAGZHSQ-VKHMYHEASA-N    		 CC[C@@H](C(=O)O)Cl; ClC(C(=O)O)CC; CC[C@
    H](Cl)C(O)=O; CCC(C(=O)O)Cl; CC[CH](Cl)C
    (O)=O    		 (2S)-2-chlorobutanoic acid
    3944
    39K
    CHEMBL3263696
    ZINC000098208412    		 2 C23 H27 N O4 S3 InChI=1S/C23H27NO4S3/c1-1
    8(2)15-24(31(27,28)17-19-
    7-5-4-6-8-19)16-21-11-14-
    23(29-21)20-9-12-22(13-10
    -20)30(3,25)26/h4-14,18H,
    15-17H2,1-3H3;
    RXMHSSANSKRGOG-UHFFFAOYSA-N    		 CC(C)CN(Cc1ccc(s1)c2ccc(cc2)S(=O)(=O)C)S
    (=O)(=O)Cc3ccccc3; CC(C)CN(Cc1sc(cc1)c2c
    cc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3
    ; O=S(=O)(N(Cc1sc(cc1)c2ccc(cc2)S(=O)(=O
    )C)CC(C)C)Cc3ccccc3    		 N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide
    3945
    39L
    ZINC000068202652    		 1 C9 H11 F N2 O6 P2 InChI=1S/C9H11FN2O6P2/c10
    -9(19(13,14)15,20(16,17)1
    8)5-7-6-11-8-3-1-2-4-12(7
    )8/h1-4,6H,5H2,(H2,13,14,
    15)(H2,16,17,18);
    MGBVLKIPHVCMLV-UHFFFAOYSA-N    		 O[P](O)(=O)C(F)(Cc1cnc2ccccn12)[P](O)(O)
    =O; O=P(O)(O)C(F)(P(=O)(O)O)Cc1cnc2ccccn
    12; c1ccn2c(c1)ncc2CC(F)(P(=O)(O)O)P(=O)
    (O)O    		 [1-fluoro-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid)
    3946
    39N    		 0 C18 H32 O16 InChI=1S/C18H32O16/c19-1-
    4-7(22)10(25)11(26)17(31-
    4)34-15-9(24)6(3-21)32-18
    (13(15)28)33-14-8(23)5(2-
    20)30-16(29)12(14)27/h4-2
    9H,1-3H2/t4-,5-,6-,7-,8-,
    9-,10+,11-,12-,13-,14+,15
    +,16-,17+,18+/m1/s1;
    DBTMGCOVALSLOR-AKJQSPAISA-N    		 C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC
    3C(C(C(C(O3)CO)O)O)O)O)O)O; OC[CH]1O[CH]
    (O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O
    )[CH](O)O[CH](CO)[CH]3O)[CH]2O)[CH](O)[C
    H](O)[CH]1O; C([C@@H]1[C@H]([C@@H]([C@H]
    ([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H
    ]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@
    H]([C@H](O3)CO)O)O)O)O)O)O; OC[C@H]1O[C@
    @H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C
    @@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@H]3O)
    [C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; C1(C
    (C(O)C(CO)OC1OC2C(C(OC(C2O)CO)OC3C(C(OC(
    C3O)CO)O)O)O)O)O    		 beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranose
    3947
    39O
    CHEMBL2335381
    ZINC000004999817    		 1 C10 H13 N3 O InChI=1S/C10H13N3O/c1-6-4
    -8-9(5-7(6)11)13(3)10(14)
    12(8)2/h4-5H,11H2,1-3H3;
    DHPXTEFKFUCWDK-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2cc(N)c(C)cc12; O=C2N(c1cc(
    c(cc1N2C)N)C)C; Cc1cc2c(cc1N)N(C(=O)N2C)
    C    		 5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one
    3948
    39P
    CHEMBL1230070
    ZINC000058660604    		 2 C22 H23 N7 O3 InChI=1S/C22H23N7O3/c1-4-
    8-23-22(31)16-11-29-19(14
    (16)3)20(24-12-25-29)26-1
    7-10-15(6-5-13(17)2)21(30
    )27-18-7-9-32-28-18/h5-7,
    9-12H,4,8H2,1-3H3,(H,23,3
    1)(H,24,25,26)(H,27,28,30
    );
    MCTUUCHJENITIK-UHFFFAOYSA-N    		 CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)Nc4c
    con4)c2c1C; O=C(c3ccc(c(Nc2ncnn1c2c(c(C(
    =O)NCCC)c1)C)c3)C)Nc4nocc4; CCCNC(=O)c1c
    n2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)Nc4ccon4    		 4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
    3949
    39Q
    ZINC000098208413    		 4 C31 H42 N4 O7 InChI=1S/C31H42N4O7/c1-21
    (20-36)29(38)26(17-23-7-5
    -4-6-8-23)33-31(40)27(18-
    24-9-11-25(41-3)12-10-24)
    34-30(39)22(2)32-28(37)19
    -35-13-15-42-16-14-35/h4-
    12,21-22,26-27,36H,13-20H
    2,1-3H3,(H,32,37)(H,33,40
    )(H,34,39)/t21-,22-,26+,2
    7+/m1/s1;
    DYDSDBSJGQLVQB-SZUBIPLGSA-N    		 COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2C
    COCC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)[C@H](
    C)CO)cc1; CC(CO)C(=O)C(Cc1ccccc1)NC(=O)C
    (Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3
    ; C[C@H](CO)C(=O)[C@H](Cc1ccccc1)NC(=O)[
    C@H](Cc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)
    CN3CCOCC3; COc1ccc(C[CH](NC(=O)[CH](C)NC
    (=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)C(=O)
    [CH](C)CO)cc1; O=C(NC(C(=O)NC(C(=O)NC(C(
    =O)C(C)CO)Cc1ccccc1)Cc2ccc(OC)cc2)C)CN3C
    COCC3    		 N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide
    3950
    39R
    CHEMBL3356574
    ZINC000026508125    		 1 C14 H12 N4 InChI=1S/C14H12N4/c15-12-
    8-4-7-11(9-12)14-16-13(17
    -18-14)10-5-2-1-3-6-10/h1
    -9H,15H2,(H,16,17,18);
    KANPBCGVSTVENC-UHFFFAOYSA-N    		 Nc1cccc(c1)c2[nH]c(nn2)c3ccccc3; n2nc(c1
    cc(ccc1)N)nc2c3ccccc3; c1ccc(cc1)c2[nH]c
    (nn2)c3cccc(c3)N    		 3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline
    3951
    39S
    ZINC000085544839    		 1 C29 H37 N9 O12 InChI=1S/C29H37N9O12/c30-
    29-37-23-22(25(44)38-29)3
    3-15(12-32-23)11-31-14-3-
    1-13(2-4-14)24(43)36-18(2
    8(49)50)6-9-20(40)34-16(2
    6(45)46)5-8-19(39)35-17(2
    7(47)48)7-10-21(41)42/h1-
    4,15-18,31,33H,5-12H2,(H,
    34,40)(H,35,39)(H,36,43)(
    H,41,42)(H,45,46)(H,47,48
    )(H,49,50)(H4,30,32,37,38
    ,44)/t15-,16-,17-,18-/m0/
    s1;
    RXWVHRYZTWZATH-XSLAGTTESA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC
    (=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)
    O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N; O=C(O
    )C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(
    =O)c1ccc(cc1)NCC3NC2=C(N=C(N)NC2=O)NC3)C
    CC(=O)O; c1cc(ccc1C(=O)NC(CCC(=O)NC(CCC(
    =O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2
    CNC3=C(N2)C(=O)NC(=N3)N; NC1=NC2=C(N[CH]
    (CNc3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CCC
    (=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)
    CN2)C(=O)N1; NC1=NC2=C(N[C@@H](CNc3ccc(c
    c3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[
    C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CN2)
    C(=O)N1    		 N-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid
    3952
    39U
    CHEMBL3356579
    ZINC000000261915    		 1 C9 H13 N3 O S InChI=1S/C9H13N3OS/c1-9(2
    )3-5-6(7(13)11-4-9)14-8(1
    0)12-5/h3-4H2,1-2H3,(H2,1
    0,12)(H,11,13);
    KRPZAWRISMXVDQ-UHFFFAOYSA-N    		 O=C1NCC(Cc2nc(sc12)N)(C)C; CC1(Cc2c(sc(n
    2)N)C(=O)NC1)C; CC1(C)CNC(=O)c2sc(N)nc2C
    1    		 2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one
    3953
    39V
    ZINC000098208414    		 20 C37 H40 N4 O5 InChI=1S/C37H40N4O5/c1-22
    (21-42)34(43)32(17-25-11-
    5-4-6-12-25)40-37(46)33(1
    9-27-20-38-31-16-10-9-15-
    29(27)31)41-35(44)24(3)39
    -36(45)30-18-26-13-7-8-14
    -28(26)23(30)2/h4-16,20,2
    2,24,32-33,38,42H,17-19,2
    1H2,1-3H3,(H,39,45)(H,40,
    46)(H,41,44)/t22-,24-,32+
    ,33+/m1/s1;
    GCKVAOQLUKFJOV-BVZMXYCPSA-N    		 CC1=C(Cc2c1cccc2)C(=O)NC(C)C(=O)NC(Cc3c[
    nH]c4c3cccc4)C(=O)NC(Cc5ccccc5)C(=O)C(C)
    CO; C[C@H](CO)C(=O)[C@H](Cc1ccccc1)NC(=O
    )[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)
    NC(=O)C4=C(C)c5ccccc5C4; CC1=C(Cc2c1cccc
    2)C(=O)N[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4c
    3cccc4)C(=O)N[C@@H](Cc5ccccc5)C(=O)[C@H]
    (C)CO; C[CH](CO)C(=O)[CH](Cc1ccccc1)NC(=
    O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC
    (=O)C4=C(C)c5ccccc5C4; O=C(C(C)CO)C(NC(=
    O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc
    4c3ccccc3nc4)Cc5ccccc5    		 N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
    3954
    39W
    ZINC000198000707    		 9 C37 H45 F N6 O7 S2 InChI=1S/C37H45FN6O7S2/c1
    -21(2)26-20-52-32(40-26)2
    5-17-29(24-11-12-28(50-5)
    30(38)31(24)39-25)51-23-1
    6-27-33(45)43(4)15-9-7-6-
    8-10-22-18-37(22,41-35(47
    )44(27)19-23)34(46)42-53(
    48,49)36(3)13-14-36/h8,10
    -12,17,20-23,27H,6-7,9,13
    -16,18-19H2,1-5H3,(H,41,4
    7)(H,42,46)/b10-8-/t22-,2
    3+,27+,37-/m1/s1;
    WCUAGYIETHEUQO-MULYSJGUSA-N    		 CC(C)c1csc(n1)c2cc(c3ccc(c(c3n2)F)OC)OC4
    CC5C(=O)N(CCCCC=CC6CC6(NC(=O)N5C4)C(=O)N
    S(=O)(=O)C7(CC7)C)C; COc1ccc2c(O[C@H]3C[
    C@@H]4N(C3)C(=O)N[C@@]5(C[C@H]5\C=C/CCCC
    N(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc
    2c1F)c7scc(n7)C(C)C; CC(C)c1csc(n1)c2cc(
    c3ccc(c(c3n2)F)OC)O[C@H]4C[C@H]5C(=O)N(C
    CCC/C=C\[C@@H]6C[C@]6(NC(=O)N5C4)C(=O)NS
    (=O)(=O)C7(CC7)C)C; COc1ccc2c(O[CH]3C[CH
    ]4N(C3)C(=O)N[C]5(C[CH]5C=CCCCCN(C)C4=O)
    C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1F)c7sc
    c(n7)C(C)C; O=S(=O)(NC(=O)C12NC(=O)N6C(C
    (=O)N(C)CCCCC=CC2C1)CC(Oc4cc(nc3c(F)c(OC
    )ccc34)c5nc(cs5)C(C)C)C6)C7(C)CC7    		 (2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide;
    IDX320
    3955
    39X
    CHEMBL3322219
    ZINC000038224839    		 2 C21 H16 F N3 O3 InChI=1S/C21H16FN3O3/c22-
    15-7-8-16-17(10-15)24-19(
    23-16)11-18(21(27)28)25-2
    0(26)14-6-5-12-3-1-2-4-13
    (12)9-14/h1-10,18H,11H2,(
    H,23,24)(H,25,26)(H,27,28
    )/t18-/m1/s1;
    NKMPZFCFXCJBEY-GOSISDBHSA-N    		 OC(=O)[CH](Cc1[nH]c2cc(F)ccc2n1)NC(=O)c3
    ccc4ccccc4c3; c1ccc2cc(ccc2c1)C(=O)NC(Cc
    3[nH]c4cc(ccc4n3)F)C(=O)O; O=C(O)C(NC(=O
    )c2cc1ccccc1cc2)Cc4nc3ccc(F)cc3n4; c1ccc
    2cc(ccc2c1)C(=O)N[C@H](Cc3[nH]c4cc(ccc4n
    3)F)C(=O)O; OC(=O)[C@@H](Cc1[nH]c2cc(F)c
    cc2n1)NC(=O)c3ccc4ccccc4c3    		 3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine
    3956
    39Y    		 0 C8 H14 O2 InChI=1S/C8H14O2/c1-3-7(2
    )5-4-6-8(9)10/h4,6-7H,3,5
    H2,1-2H3,(H,9,10)/b6-4+/t
    7-/m0/s1;
    WCNAROBWFNTKGN-KNIZRNDPSA-N    		 CCC(C)CC=CC(=O)O; CC[CH](C)CC=CC(O)=O; C
    C[C@H](C)C/C=C/C(O)=O; O=C(O)/C=C/CC(CC)
    C; CC[C@H](C)C/C=C/C(=O)O    		 (2E,5S)-5-methylhept-2-enoic acid
    3957
    39Z
    DB07033
    ZINC000016052361    		 1 C14 H12 N2 O2 InChI=1S/C14H12N2O2/c1-8(
    11-3-2-6-15-11)13-10-7-9(
    17)4-5-12(10)16-14(13)18/
    h2-8,15,17H,1H3/t8-/m0/s1;
    VWQVBIPGKIAUGA-QMMMGPOBSA-N    		 O=C2N=C1C=CC(O)=CC1=C2C(c3cccn3)C; C[C@@
    H](c1[nH]ccc1)C2=C3C=C(O)C=CC3=NC2=O; C[
    CH](c1[nH]ccc1)C2=C3C=C(O)C=CC3=NC2=O; C
    C(c1ccc[nH]1)C2=C3C=C(C=CC3=NC2=O)O    		 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE
    3958
    3A0
    ZINC000002512944    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c1-5-2-
    3-8-6(4-5)7(9)10/h5-6,8H,
    2-4H2,1H3,(H,9,10)/t5-,6-
    /m0/s1;
    UQHCHLWYGMSPJC-WDSKDSINSA-N    		 C[CH]1CCN[CH](C1)C(O)=O; C[C@H]1CCN[C@@H
    ](C1)C(=O)O; C[C@H]1CCN[C@@H](C1)C(O)=O;
    O=C(O)C1NCCC(C)C1; CC1CCNC(C1)C(=O)O    		 (2S,4S)-4-methylpiperidine-2-carboxylic acid
    3959
    3A1
    ZINC000058633527    		 2 C29 H41 N4 O8 P InChI=1S/C29H41N4O8P/c1-2
    0(27(36)31-23(14-8-9-15-3
    0)28(37)32-24(18-34)29(38
    )39)19-42(40,41)26(17-22-
    12-6-3-7-13-22)33-25(35)1
    6-21-10-4-2-5-11-21/h2-7,
    10-13,20,23-24,26,34H,8-9
    ,14-19,30H2,1H3,(H,31,36)
    (H,32,37)(H,33,35)(H,38,3
    9)(H,40,41)/t20-,23+,24-,
    26-/m1/s1;
    CUHSSJWAGOQFDP-JOXZGHKQSA-N    		 O=C(O)C(NC(=O)C(NC(=O)C(C)CP(=O)(O)C(NC(
    =O)Cc1ccccc1)Cc2ccccc2)CCCCN)CO; CC(CP(=
    O)(C(Cc1ccccc1)NC(=O)Cc2ccccc2)O)C(=O)NC
    (CCCCN)C(=O)NC(CO)C(=O)O; C[C@H](C[P@](=
    O)([C@H](Cc1ccccc1)NC(=O)Cc2ccccc2)O)C(=
    O)NC(CCCCN)C(=O)N[C@H](CO)C(=O)O; C[CH](
    C[P](O)(=O)[CH](Cc1ccccc1)NC(=O)Cc2ccccc
    2)C(=O)N[CH](CCCCN)C(=O)N[CH](CO)C(O)=O;
    C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O
    )Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H
    ](CO)C(O)=O    		 N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacetyl)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D-serine
    3960
    3A2
    ZINC000058633528    		 2 C29 H44 N5 O8 P InChI=1S/C29H44N5O8P/c1-2
    -3-11-21(29(39)40)31-27(3
    7)22-12-7-15-33(22)25(35)
    14-17-43(41,42)24(18-20-9
    -5-4-6-10-20)32-28(38)23-
    13-8-16-34(23)26(36)19-30
    /h4-6,9-10,21-24H,2-3,7-8
    ,11-19,30H2,1H3,(H,31,37)
    (H,32,38)(H,39,40)(H,41,4
    2)/t21-,22+,23+,24-/m1/s1;
    RGKHYNIRACSICF-NAVOZUGXSA-N    		 CCCC[CH](NC(=O)[CH]1CCCN1C(=O)CC[P](O)(=
    O)[CH](Cc2ccccc2)NC(=O)[CH]3CCCN3C(=O)CN
    )C(O)=O; CCCCC(C(=O)O)NC(=O)C1CCCN1C(=O)
    CC[P@](=O)([C@H](Cc2ccccc2)NC(=O)[C@@H]3
    CCCN3C(=O)CN)O; O=C(NC(Cc1ccccc1)P(=O)(O
    )CCC(=O)N2C(C(=O)NC(C(=O)O)CCCC)CCC2)C3N
    (C(=O)CN)CCC3; CCCCC(C(=O)O)NC(=O)C1CCCN
    1C(=O)CCP(=O)(C(Cc2ccccc2)NC(=O)C3CCCN3C
    (=O)CN)O; CCCC[C@@H](NC(=O)[C@@H]1CCCN1C
    (=O)CC[P](O)(=O)[C@H](Cc2ccccc2)NC(=O)[C
    @@H]3CCCN3C(=O)CN)C(O)=O    		 1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine
    3961
    3A3
    DB07034
    ZINC000000243912    		 1 C17 H13 N O7 InChI=1S/C17H13NO7/c19-15
    (20)7-24-9-1-3-11-12-4-2-
    10(25-8-16(21)22)6-14(12)
    17(18-23)13(11)5-9/h1-6,2
    3H,7-8H2,(H,19,20)(H,21,2
    2);
    VOKATEXROYSXDW-UHFFFAOYSA-N    		 c1cc-2c(cc1OCC(=O)O)C(=NO)c3c2ccc(c3)OCC
    (=O)O; ON=C1c2cc(OCC(O)=O)ccc2c3ccc(OCC(
    O)=O)cc13; O=C(O)COc3ccc2c1ccc(OCC(=O)O)
    cc1/C(=N\O)c2c3; O/N=C1/c2cc(OCC(O)=O)cc
    c2c3ccc(OCC(O)=O)cc13    		 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID
    3962
    3A4
    ZINC000263621157    		 0 C29 H34 N4 O2 InChI=1S/C29H34N4O2/c34-1
    9-27(15-26-16-30-20-32-26
    )31-17-28-14-24-8-4-5-9-2
    5(24)18-33(28)29(35)23-12
    -10-22(11-13-23)21-6-2-1-
    3-7-21/h1-3,6-7,10-13,16,
    19-20,24-25,27-28,31H,4-5
    ,8-9,14-15,17-18H2,(H,30,
    32)/t24-,25-,27-,28-/m0/s
    1;
    VZCULZJNALRGNB-XEZODYMFSA-N    		 O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CC
    CCC4C3)Cc5cncn5; O=C[C@H](Cc1[nH]cnc1)NC
    [C@@H]2C[C@@H]3CCCC[C@H]3CN2C(=O)c4ccc(c
    c4)c5ccccc5; c1ccc(cc1)c2ccc(cc2)C(=O)N3
    CC4CCCCC4CC3CNC(Cc5cnc[nH]5)C=O; c1ccc(c
    c1)c2ccc(cc2)C(=O)N3C[C@@H]4CCCC[C@H]4C[
    C@H]3CN[C@@H](Cc5cnc[nH]5)C=O; O=C[CH](C
    c1[nH]cnc1)NC[CH]2C[CH]3CCCC[CH]3CN2C(=O
    )c4ccc(cc4)c5ccccc5    		 (2S)-2-({[(3S,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
    3963
    3A5
    ZINC000098208419    		 0 C8 H11 N O6 InChI=1S/C8H11NO6/c1-4(7(
    12)13)9-5(3-6(10)11)8(14)
    15-2/h5H,3H2,1-2H3,(H,10,
    11)(H,12,13)/b9-4+/t5-/m0
    /s1;
    DRADGEBUMQCXRC-TZLATDIOSA-N    		 COC(=O)[C@H](CC(O)=O)N=C(C)C(O)=O; C/C(=
    N\[C@@H](CC(=O)O)C(=O)OC)/C(=O)O; CC(=NC
    (CC(=O)O)C(=O)OC)C(=O)O; O=C(OC)C(/N=C(/
    C(=O)O)C)CC(=O)O; COC(=O)[CH](CC(O)=O)N=
    C(C)C(O)=O    		 (2Z,4S)-3-AZA-5-CARBOXYL-2-METHYL-4(METHYLCARBOXY)PENT-2-ENOYL
    3964
    3A6
    ZINC000095921085    		 1 C23 H19 F N4 O3 S InChI=1S/C23H19FN4O3S/c1-
    13-11-16(9-10-26-13)14-3-
    5-15(6-4-14)22-21(25)20(2
    3(29)28-32(2,30)31)18-12-
    17(24)7-8-19(18)27-22/h3-
    12H,25H2,1-2H3,(H,28,29);
    OQQOHENQNGESNS-UHFFFAOYSA-N    		 Cc1cc(ccn1)c2ccc(cc2)c3nc4ccc(F)cc4c(c3N
    )C(=O)N[S](C)(=O)=O; Cc1cc(ccn1)c2ccc(cc
    2)c3c(c(c4cc(ccc4n3)F)C(=O)NS(=O)(=O)C)N
    ; O=S(=O)(NC(=O)c1c(N)c(nc2c1cc(F)cc2)c3
    ccc(cc3)c4ccnc(c4)C)C    		 3-AMINO-6-FLUORO-2-[4-(2-METHYLPYRIDIN-4-YL)PHENYL]-N-(METHYLSULFONYL)QUINOLINE-4-CARBOXAMIDE
    3965
    3A7
    CHEMBL3402618
    ZINC000223775894    		 2 C23 H29 Br N4 O2 InChI=1S/C23H29BrN4O2/c24
    -19-7-5-16(6-8-19)23(30)2
    8-13-18-4-2-1-3-17(18)9-2
    2(28)12-26-21(14-29)10-20
    -11-25-15-27-20/h5-8,11,1
    4-15,17-18,21-22,26H,1-4,
    9-10,12-13H2,(H,25,27)/t1
    7-,18-,21+,22+/m1/s1;
    SKLHMRHVVDDIOX-UBBRYJJRSA-N    		 Brc1ccc(cc1)C(=O)N2C[C@H]3CCCC[C@@H]3C[C
    @H]2CN[C@@H](Cc4[nH]cnc4)C=O; Brc1ccc(cc
    1)C(=O)N3C(CC2C(CCCC2)C3)CNC(C=O)Cc4cncn
    4; c1cc(ccc1C(=O)N2C[C@H]3CCCC[C@@H]3C[C
    @H]2CN[C@@H](Cc4cnc[nH]4)C=O)Br; Brc1ccc
    (cc1)C(=O)N2C[CH]3CCCC[CH]3C[CH]2CN[CH](
    Cc4[nH]cnc4)C=O; c1cc(ccc1C(=O)N2CC3CCCC
    C3CC2CNC(Cc4cnc[nH]4)C=O)Br    		 (2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
    3966
    3A8
    ZINC000000429283    		 1 C17 H13 N3 O2 InChI=1S/C17H13N3O2/c21-1
    2-8-6-11(7-9-12)14-13-15(
    10-4-2-1-3-5-10)19-20-16(
    13)17(22)18-14/h1-9,14,21
    H,(H,18,22)(H,19,20)/t14-
    /m0/s1;
    RPZICXOAOIBXJT-AWEZNQCLSA-N    		 c1ccc(cc1)c2c3c([nH]n2)C(=O)NC3c4ccc(cc4
    )O; c1ccc(cc1)c2c3c([nH]n2)C(=O)N[C@H]3c
    4ccc(cc4)O; Oc1ccc(cc1)[CH]2NC(=O)c3[nH]
    nc(c4ccccc4)c23; Oc1ccc(cc1)[C@@H]2NC(=O
    )c3[nH]nc(c4ccccc4)c23; O=C3c1c(c(nn1)c2
    ccccc2)C(N3)c4ccc(O)cc4    		 (4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
    3967
    3A9
    ZINC000000039810    		 2 C9 H8 O3 InChI=1S/C9H8O3/c10-9(11)
    7-1-2-8-6(5-7)3-4-12-8/h1
    -2,5H,3-4H2,(H,10,11);
    YXYOLVAXVPOIMA-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)O)CCO2; O=C(O)c2cc1c(OCC1
    )cc2; OC(=O)c1ccc2OCCc2c1    		 2,3-dihydro-1-benzofuran-5-carboxylic acid
    3968
    3AA
    ZINC000058638392    		 4 C20 H29 N7 O16 P3 InChI=1S/C20H28N7O16P3/c2
    1-9-2-1-3-26(4-9)19-15(30
    )13(28)10(40-19)5-38-45(3
    4,35)43-46(36,37)39-6-11-
    14(29)16(42-44(31,32)33)2
    0(41-11)27-8-25-12-17(22)
    23-7-24-18(12)27/h1-4,7-8
    ,10-11,13-16,19-20,28-30H
    ,5-6,21H2,(H5-,22,23,24,3
    1,32,33,34,35,36,37)/p+1/
    t10-,11-,13-,14-,15-,16-,
    19-,20-/m1/s1;
    JRGQEVHOKKZPIX-HISDBWNOSA-O    		 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O
    )(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O
    )O)O)O)O)N; Nc1ccc[n+](c1)[CH]2O[CH](CO[
    P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[
    P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](
    O)[CH]2O; c1cc(c[n+](c1)[C@H]2[C@@H]([C@
    @H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)O
    C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc
    nc5N)OP(=O)(O)O)O)O)O)N; Nc1ccc[n+](c1)[
    C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C
    @H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n
    4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O    		 3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE;
    ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN PHOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM INNER SALT
    3969
    3AB
    CHEMBL81977
    ZINC000000157165    		 25 C7 H8 N2 O InChI=1S/C7H8N2O/c8-6-3-1
    -2-5(4-6)7(9)10/h1-4H,8H2
    ,(H2,9,10);
    GSCPDZHWVNUUFI-UHFFFAOYSA-N    		 c1cc(cc(c1)N)C(=O)N; NC(=O)c1cccc(N)c1;
    O=C(c1cc(N)ccc1)N    		 3-aminobenzamide
    3970
    3AC
    DB07035
    ZINC000018498297    		 1 C17 H15 I N2 O2 InChI=1S/C17H15IN2O2/c1-3
    -14-11(2)20-17(21)15(18)1
    6(14)22-13-8-4-6-12(10-13
    )7-5-9-19/h4-8,10H,3H2,1-
    2H3,(H,20,21)/b7-5+;
    XMFUXIRAVPMVRS-FNORWQNLSA-N    		 IC2=C(Oc1cc(\C=C\C#N)ccc1)C(=C(NC2=O)C)C
    C; CCC1=C(C)NC(=O)C(=C1Oc2cccc(\C=C\C#N)
    c2)I; CCC1=C(NC(=O)C(=C1Oc2cccc(c2)C=CC#
    N)I)C; CCC1=C(C)NC(=O)C(=C1Oc2cccc(C=CC#
    N)c2)I    		 (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2-DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE
    3971
    3AD
    CHEMBL305686
    DB12156
    ZINC000001319796    		 7 C10 H13 N5 O3 InChI=1S/C10H13N5O3/c11-8
    -7-9(13-3-12-8)15(4-14-7)
    10-6(17)1-5(2-16)18-10/h3
    -6,10,16-17H,1-2H2,(H2,11
    ,12,13)/t5-,6+,10+/m0/s1;
    OFEZSBMBBKLLBJ-BAJZRUMYSA-N    		 c1nc(c2c(n1)n(cn2)C3C(CC(O3)CO)O)N; n2c1
    c(ncnc1n(c2)C3OC(CC3O)CO)N; Nc1ncnc2n(cn
    c12)[CH]3O[CH](CO)C[CH]3O; Nc1ncnc2n(cnc
    12)[C@@H]3O[C@H](CO)C[C@H]3O; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO)O)N    		 3'-DEOXYADENOSINE
    3972
    3AE
    CHEMBL443234
    ZINC000006661362    		 5 C8 H5 F3 O2 InChI=1S/C8H5F3O2/c9-8(10
    ,11)6-3-1-5(2-4-6)7(12)13
    /h1-4H,(H,12,13);
    SWKPKONEIZGROQ-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(C(=O)O)cc1; OC(=O)c1ccc(cc
    1)C(F)(F)F; c1cc(ccc1C(=O)O)C(F)(F)F    		 4-(trifluoromethyl)benzoic acid
    3973
    3AF
    ZINC000058638393    		 0 C28 H40 N4 O InChI=1S/C28H40N4O/c1-5-7
    -19(3)31-27(29)23-13-9-21
    (10-14-23)25-17-18-26(33-
    25)22-11-15-24(16-12-22)2
    8(30)32-20(4)8-6-2/h9-20,
    27-28,31-32H,5-8,29-30H2,
    1-4H3/t19-,20-,27+,28+/m1
    /s1;
    AWOSZNMNWGRQCU-SJWRPRNESA-N    		 CCC[C@@H](C)N[C@H](N)c1ccc(cc1)c2oc(cc2)
    c3ccc(cc3)[C@@H](N)N[C@H](C)CCC; o1c(ccc
    1c2ccc(cc2)C(N)NC(C)CCC)c3ccc(cc3)C(N)NC
    (C)CCC; CCC[CH](C)N[CH](N)c1ccc(cc1)c2oc
    (cc2)c3ccc(cc3)[CH](N)N[CH](C)CCC; CCCC(
    C)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)NC
    (C)CCC)N; CCC[C@@H](C)NC(c1ccc(cc1)c2ccc
    (o2)c3ccc(cc3)C(N)N[C@H](C)CCC)N    		 2,5-BIS{[4-(2-PENTYL)DIAMINOMETHYL]PHENYL}FURAN
    3974
    3AG
    DB02369    		 3 C9 H18 N O7 P2 InChI=1S/C9H21NO7P2/c1-9(
    2)5-4-6-10(3)7-8-16-19(14
    ,15)17-18(11,12)13/h5H,4,
    6-8H2,1-3H3,(H,14,15)(H2,
    11,12,13)/p-3;
    UWHNDWYDKGVRGE-UHFFFAOYSA-K    		 CN(CCO[P]([O-])(=O)O[P]([O-])([O-])=O)CC
    C=C(C)C; CC(=CCCN(C)CCOP(=O)([O-])OP(=O)
    ([O-])[O-])C; CC(=CCC[N@](C)CCO[P@](=O)(
    [O-])OP(=O)([O-])[O-])C    		 2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE;
    3-AZA-2,3-DIHYDROGERANYL DIPHOSPHATE
    3975
    3AH
    ZINC000006382824    		 0 C8 H11 N7 O2 InChI=1S/C8H11N7O2/c9-5(6
    (16)17)1-4-2-15(3-11-4)8-
    12-7(10)13-14-8/h2-3,5H,1
    ,9H2,(H,16,17)(H3,10,12,1
    3,14)/t5-/m0/s1;
    ATVJZXZPVGVZKA-YFKPBYRVSA-N    		 O=C(O)C(N)Cc2ncn(c1nc(nn1)N)c2; N[C@@H](
    Cc1cn(cn1)c2[nH]nc(N)n2)C(O)=O; c1c(ncn1
    c2[nH]nc(n2)N)C[C@@H](C(=O)O)N; N[CH](Cc
    1cn(cn1)c2[nH]nc(N)n2)C(O)=O; c1c(ncn1c2
    [nH]nc(n2)N)CC(C(=O)O)N    		 [HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE
    3976
    3AI
    ZINC000033922546    		 1 C23 H38 N4 O4 S InChI=1S/C23H38N4O4S/c1-5
    -15(2)20(23(30)31)27-21(2
    8)16(3)26-22(29)19(11-12-
    32-4)25-14-18(24)13-17-9-
    7-6-8-10-17/h6-10,15-16,1
    8-20,25H,5,11-14,24H2,1-4
    H3,(H,26,29)(H,27,28)(H,3
    0,31)/t15-,16-,18-,19+,20
    -/m0/s1;
    WTDYTUSSFIIXMV-HNULKUCHSA-N    		 CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C)NC
    (=O)[C@@H](CCSC)NC[C@H](Cc1ccccc1)N; O=C
    (O)C(NC(=O)C(NC(=O)C(NCC(N)Cc1ccccc1)CCS
    C)C)C(C)CC; CC[C@H](C)[C@H](NC(=O)[C@H](
    C)NC(=O)[C@@H](CCSC)NC[C@@H](N)Cc1ccccc1
    )C(O)=O; CCC(C)C(C(=O)O)NC(=O)C(C)NC(=O)
    C(CCSC)NCC(Cc1ccccc1)N; CC[CH](C)[CH](NC
    (=O)[CH](C)NC(=O)[CH](CCSC)NC[CH](N)Cc1c
    cccc1)C(O)=O    		 N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine
    3977
    3AJ
    ZINC000221477870    		 1 C32 H49 N O4 InChI=1S/C32H49NO4/c1-21(
    8-6-14-30(3,4)36)25-12-13
    -26-23(9-7-15-31(25,26)5)
    10-11-24-18-27(34)29(28(3
    5)22(24)2)37-20-32(19-33)
    16-17-32/h10-11,21,25-29,
    34-36H,2,6-9,12-18,20H2,1
    ,3-5H3/b23-10+,24-11-/t21
    -,25-,26+,27-,28-,29+,31-
    /m1/s1;
    XRVHRGHHDVJYGR-IPBGMLIISA-N    		 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12
    C)=CC=C3C[CH](O)[CH](OCC4(CC4)C#N)[CH](O
    )C3=C; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]
    \2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C
    @@H](C3=C)O)OCC4(CC4)C#N)O)C; N#CC4(COC3
    C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C
    )C)CCC12)CC3O)=C)CC4; CC(CCCC(C)(C)O)C1C
    CC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCC4(CC4)
    C#N)O)C; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H
    ]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)[C@H](
    OCC4(CC4)C#N)[C@H](O)C3=C    		 1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopropanecarbonitrile
    3978
    3AK
    CHEMBL115581
    ZINC000001657402    		 4 C15 H11 N O2 InChI=1S/C15H11NO2/c17-14
    -12-8-4-5-9-13(12)16(15(1
    4)18)10-11-6-2-1-3-7-11/h
    1-9H,10H2;
    SIISFRLGYDVIRG-UHFFFAOYSA-N    		 O=C2c1ccccc1N(C2=O)Cc3ccccc3; O=C1N(Cc2c
    cccc2)c3ccccc3C1=O; c1ccc(cc1)CN2c3ccccc
    3C(=O)C2=O    		 1-benzyl-1H-indole-2,3-dione
    3979
    3AL
    CHEMBL1230080
    ZINC000001843029    		 1 C4 H6 N4 O3 InChI=1S/C4H6N4O3/c5-3(10
    )6-1-2(9)8-4(11)7-1/h1H,(
    H3,5,6,10)(H2,7,8,9,11)/t
    1-/m0/s1;
    POJWUDADGALRAB-SFOWXEAESA-N    		 NC(=O)N[CH]1NC(=O)NC1=O; [C@H]1(C(=O)NC(
    =O)N1)NC(=O)N; O=C(NC1C(=O)NC(=O)N1)N; C
    1(C(=O)NC(=O)N1)NC(=O)N; NC(=O)N[C@H]1NC
    (=O)NC1=O    		 1-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA;
    (S)-ALLANTOIN
    3980
    3AM
    CHEMBL576739
    ZINC000001631259    		 34 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-6(17)7(4(1-16)21-10)2
    2-23(18,19)20/h2-4,6-7,10
    ,16-17H,1H2,(H2,11,12,13)
    (H2,18,19,20)/t4-,6-,7-,1
    0-/m1/s1;
    LNQVTSROQXJCDD-KQYNXXCUSA-N    		 O=P(O)(O)OC3C(OC(n2cnc1c(ncnc12)N)C3O)CO
    ; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OP(=O)
    (O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](
    CO)[C@@H](O[P](O)(O)=O)[C@H]3O; c1nc(c2c
    (n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C
    O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O
    [CH](CO)[CH](O[P](O)(O)=O)[CH]3O    		 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;
    3'-AMP
    3981
    3AN
    DB04366
    ZINC000031976738    		 3 C10 H16 N6 O9 P2 InChI=1S/C10H16N6O9P2/c11
    -5-4(1-23-27(21,22)25-26(
    18,19)20)24-10(7(5)17)16-
    3-15-6-8(12)13-2-14-9(6)1
    6/h2-5,7,10,17H,1,11H2,(H
    ,21,22)(H2,12,13,14)(H2,1
    8,19,20)/t4-,5-,7-,10-/m1
    /s1;
    VKODIDNZKBYXJO-QYYRPYCUSA-N    		 N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(O)=O)n2cnc3c(N)ncnc23; c1nc(c2c(n1)n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@
    ](=O)(O)OP(=O)(O)O)N)O)N; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)N)O)
    N; N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@]
    (O)(=O)O[P](O)(O)=O)n2cnc3c(N)ncnc23; O=
    P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)
    C(O)C3N    		 3'-DEOXY 3'-AMINO ADENOSINE-5'-DIPHOSPHATE
    3982
    3AO
    CHEMBL3408644
    ZINC000000157542    		 1 C8 H9 N O InChI=1S/C8H9NO/c1-6(10)7
    -3-2-4-8(9)5-7/h2-5H,9H2,
    1H3;
    CKQHAYFOPRIUOM-UHFFFAOYSA-N    		 CC(=O)c1cccc(N)c1; O=C(c1cc(N)ccc1)C; CC
    (=O)c1cccc(c1)N    		 1-(3-aminophenyl)ethanone
    3983
    3AP    		 2 C5 H7 N2 InChI=1S/C5H6N2/c6-5-2-1-
    3-7-4-5/h1-4H,6H2/p+1;
    CUYKNJBYIJFRCU-UHFFFAOYSA-O    		 Nc1ccc[nH+]c1; c1cc(c[nH+]c1)N 3-AMINOPYRIDINE
    3984
    3AQ
    ZINC000000164447    		 1 C8 H7 N O InChI=1S/C8H7NO/c9-6-5-7-
    1-3-8(10)4-2-7/h1-4,10H,5
    H2;
    AYKYOOPFBCOXSL-UHFFFAOYSA-N    		 N#CCc1ccc(O)cc1; c1cc(ccc1CC#N)O; Oc1ccc
    (CC#N)cc1    		 (4-hydroxyphenyl)acetonitrile
    3985
    3AR
    DB02644    		 5 C9 H21 N4 O2 InChI=1S/C9H20N4O2/c1-2-5
    -12-9(11)13-6-3-4-7(10)8(
    14)15/h7H,2-6,10H2,1H3,(H
    ,14,15)(H3,11,12,13)/p+1/
    t7-/m0/s1;
    AOMXURITGZJPKB-ZETCQYMHSA-O    		 CCCNC(=[NH2+])NCCC[C@@H](C(=O)O)N; CCCNC
    (=[NH2+])NCCC[CH](N)C(O)=O; CCCNC(=[NH2+
    ])NCCC[C@H](N)C(O)=O; CCCNC(=[NH2+])NCCC
    C(C(=O)O)N; O=C(O)C(N)CCCN\C(=[NH2+])NCC
    C    		 N-OMEGA-PROPYL-L-ARGININE
    3986
    3AS
    CHEMBL236720
    DB07036
    ZINC000014972457    		 2 C20 H20 F2 O4 InChI=1S/C20H20F2O4/c1-25
    -10-12-6-14(24)7-15-16-8-
    20(21,22)9-17(16)18(26-19
    (12)15)11-2-4-13(23)5-3-1
    1/h2-7,16-18,23-24H,8-10H
    2,1H3/t16-,17-,18-/m0/s1;
    GPFRMIHXGMVMGF-BZSNNMDCSA-N    		 COCc1cc(O)cc2[C@@H]3CC(F)(F)C[C@@H]3[C@@
    H](Oc12)c4ccc(O)cc4; COCc1cc(O)cc2[CH]3C
    C(F)(F)C[CH]3[CH](Oc12)c4ccc(O)cc4; FC4(
    F)CC2C(c3c(OC2c1ccc(O)cc1)c(cc(O)c3)COC)
    C4; COCc1cc(cc2c1OC(C3C2CC(C3)(F)F)c4ccc
    (cc4)O)O; COCc1cc(cc2c1O[C@H]([C@@H]3[C@
    H]2CC(C3)(F)F)c4ccc(cc4)O)O    		 (3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
    3987
    3AT
    CHEMBL480329
    DB01860
    ZINC000013540909    		 36 C10 H16 N5 O12 P3 InChI=1S/C10H16N5O12P3/c1
    1-8-7-9(13-3-12-8)15(4-14
    -7)10-6(16)1-5(25-10)2-24
    -29(20,21)27-30(22,23)26-
    28(17,18)19/h3-6,10,16H,1
    -2H2,(H,20,21)(H,22,23)(H
    2,11,12,13)(H2,17,18,19)/
    t5-,6+,10+/m0/s1;
    NLIHPCYXRYQPSD-BAJZRUMYSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(O)=O)C[CH]3O; O=P(O)(O
    )OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12
    )N)C(O)C3; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H
    ](C[C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP
    (=O)(O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C
    @H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)
    C[C@H]3O; c1nc(c2c(n1)n(cn2)C3C(CC(O3)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N    		 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE;
    CORDYCEPIN TRIPHOSPHATE
    3988
    3AU
    ZINC000064436991    		 1 C13 H20 N3 O11 P InChI=1S/C13H20N3O11P/c14
    -6(12(20)21)1-3-15-8(17)2
    -4-16(13(15)22)11-10(19)9
    (18)7(27-11)5-26-28(23,24
    )25/h2,4,6-7,9-11,18-19H,
    1,3,5,14H2,(H,20,21)(H2,2
    3,24,25)/t6-,7+,9+,10+,11
    +/m0/s1;
    CJKRCYMKRHIIKR-CNYIRLTGSA-N    		 O=C(O)C(N)CCN1C(=O)C=CN(C1=O)C2OC(C(O)C2
    O)COP(=O)(O)O; C1=CN(C(=O)N(C1=O)CCC(C(=
    O)O)N)C2C(C(C(O2)COP(=O)(O)O)O)O; N[CH](
    CCN1C(=O)C=CN([CH]2O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]2O)C1=O)C(O)=O; C1=CN(C(=O)N(C
    1=O)CC[C@@H](C(=O)O)N)[C@H]2[C@@H]([C@@H
    ]([C@H](O2)COP(=O)(O)O)O)O; N[C@@H](CCN1
    C(=O)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C
    @@H](O)[C@H]2O)C1=O)C(O)=O    		 3-[(3S)-3-amino-3-carboxypropyl]uridine 5'-(dihydrogen phosphate)
    3989
    3AV
    CHEMBL443436
    ZINC000000057740    		 4 C10 H8 O2 InChI=1S/C10H8O2/c1-7-2-4
    -9-8(6-7)3-5-10(11)12-9/h
    2-6H,1H3;
    FXFYOPQLGGEACP-UHFFFAOYSA-N    		 Cc1ccc2c(c1)C=CC(=O)O2; Cc1ccc2OC(=O)C=C
    c2c1; O=C2Oc1ccc(cc1C=C2)C    		 6-methyl-2H-chromen-2-one
    3990
    3AW
    CHEMBL1738722
    ZINC000001555389    		 0 C4 H7 N5 InChI=1S/C4H7N5/c1-2-7-3(
    5)9-4(6)8-2/h1H3,(H4,5,6,
    7,8,9);
    NJYZCEFQAIUHSD-UHFFFAOYSA-N    		 n1c(nc(nc1C)N)N; Cc1nc(N)nc(N)n1; Cc1nc(
    nc(n1)N)N    		 6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE;
    ACETOGUANAMINE
    3991
    3AX
    CHEMBL3217770
    ZINC000095470183    		 8 C3 H5 N3 InChI=1S/C3H5N3/c4-3-1-2-
    5-6-3/h1-2H,(H3,4,5,6);
    JVVRJMXHNUAPHW-UHFFFAOYSA-N    		 n1ccc(N)n1; Nc1[nH]ncc1; c1cn[nH]c1N 1H-pyrazol-5-amine;
    3-Aminopyrazole
    3992
    3AY
    CHEMBL571518
    ZINC000001511101    		 5 C4 H7 N5 InChI=1S/C4H7N5/c5-2-1-3(
    6)9-4(7)8-2/h1H,(H6,5,6,7
    ,8,9);
    JTTIOYHBNXDJOD-UHFFFAOYSA-N    		 c1c(nc(nc1N)N)N; n1c(N)cc(nc1N)N; Nc1cc(
    N)nc(N)n1    		 PYRIMIDINE-2,4,6-TRIAMINE
    3993
    3AZ
    CHEMBL133384
    ZINC000004202416    		 0 C8 H9 N O2 InChI=1S/C8H9NO2/c9-5-6-2
    -1-3-7(4-6)8(10)11/h1-4H,
    5,9H2,(H,10,11);
    GSWYUZQBLVUEPH-UHFFFAOYSA-N    		 NCc1cccc(c1)C(O)=O; O=C(O)c1cccc(c1)CN;
    c1cc(cc(c1)C(=O)O)CN    		 3-(aminomethyl)benzoic acid
    3994
    3B0
    ZINC000019735095    		 1 C6 H5 F3 N2 InChI=1S/C6H5F3N2/c7-6(8,
    9)4-1-2-5(10)11-3-4/h1-3H
    ,(H2,10,11);
    RSGVKIIEIXOMPY-UHFFFAOYSA-N    		 Nc1ccc(cn1)C(F)(F)F; FC(F)(F)c1cnc(N)cc1
    ; c1cc(ncc1C(F)(F)F)N    		 5-(trifluoromethyl)pyridin-2-amine
    3995
    3B1
    ZINC000019419070    		 4 C12 H14 N2 O InChI=1S/C12H14N2O/c13-10
    -12(11-4-2-1-3-5-11)14-6-
    8-15-9-7-14/h1-5,12H,6-9H
    2/t12-/m0/s1;
    MWZPYQLYZXTCLZ-LBPRGKRZSA-N    		 N#CC(c1ccccc1)N2CCOCC2; c1ccc(cc1)[C@H](
    C#N)N2CCOCC2; N#C[CH](N1CCOCC1)c2ccccc2;
    N#C[C@H](N1CCOCC1)c2ccccc2; c1ccc(cc1)C
    (C#N)N2CCOCC2    		 (2R)-morpholin-4-yl(phenyl)ethanenitrile
    3996
    3B2    		 2 C23 H36 N5 O10 P S2 InChI=1S/C23H36N5O10PS2/c
    1-15-8-16(27-37-15)10-40-
    12-18-9-17(28-38-18)11-41
    -13-20(30)25-7-6-24-19(29
    )4-5-26-22(32)21(31)23(2,
    3)14-36-39(33,34)35/h8-9,
    21,31H,4-7,10-14H2,1-3H3,
    (H,24,29)(H,25,30)(H,26,3
    2)(H2,33,34,35)/t21-/m0/s
    1;
    NHKWOPAZLQMZIQ-NRFANRHFSA-N    		 Cc1cc(no1)CSCc2cc(no2)CSCC(=O)NCCNC(=O)C
    CNC(=O)C(C(C)(C)COP(=O)(O)O)O; Cc1onc(CS
    Cc2onc(CSCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C
    (C)(C)CO[P](O)(O)=O)c2)c1; Cc1onc(CSCc2o
    nc(CSCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)
    (C)CO[P](O)(O)=O)c2)c1; O=P(O)(O)OCC(C)(
    C)C(O)C(=O)NCCC(=O)NCCNC(=O)CSCc1noc(c1)
    CSCc2noc(c2)C; Cc1cc(no1)CSCc2cc(no2)CSC
    C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(
    =O)(O)O)O    		 (14R)-14-hydroxy-15,15-dimethyl-1-[5-({[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}methyl)-1,2-oxazol-3-yl]-4,9,13-trioxo-2-thia-5,8,12-triazahexadecan-16-yl dihydrogen phosphate
    3997
    3B3
    DB07037
    ZINC000004046654    		 1 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c13-6
    -8(17)7-15-10-3-4-11(16(1
    8)19)9-2-1-5-14-12(9)10/h
    1-5,8,15,17H,6-7,13H2/t8-
    /m0/s1;
    MBZPCTWLFNYBND-QMMMGPOBSA-N    		 NC[CH](O)CNc1ccc(c2cccnc12)[N+]([O-])=O;
    NC[C@H](O)CNc1ccc(c2cccnc12)[N+]([O-])=
    O; c1cc2c(ccc(c2nc1)NCC(CN)O)[N+](=O)[O-
    ]; c1cc2c(ccc(c2nc1)NC[C@H](CN)O)[N+](=O
    )[O-]; [O-][N+](=O)c1ccc(NCC(O)CN)c2nccc
    c12    		 (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL
    3998
    3B4
    DB07038
    ZINC000021999434    		 2 C13 H17 N O2 InChI=1S/C13H17NO2/c15-13
    (16)11-8-4-5-9-12(11)14-1
    0-6-2-1-3-7-10/h4-5,8-10,
    14H,1-3,6-7H2,(H,15,16);
    JSXMFCCPQQJLCR-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)NC2CCCCC2; OC(=O)c1ccc
    cc1NC2CCCCC2; O=C(O)c2c(NC1CCCCC1)cccc2    		 2-(cyclohexylamino)benzoic acid
    3999
    3B5    		 0 C30 H38 N9 O4 S InChI=1S/C30H37N9O4S/c1-1
    8(2)25-24(29(43)32-11-8-1
    2-37(3)4)35-30(44-25)36-2
    8(42)23-14-21(17-39(23)6)
    34-27(41)22-13-20(16-38(2
    2)5)33-26(40)19-9-7-10-31
    -15-19/h7,9-10,13-18H,8,1
    1-12H2,1-6H3,(H,32,43)(H,
    33,40)(H,34,41)(H,35,36,4
    2)/p+1;
    YRHWSAKFUPDHFH-UHFFFAOYSA-O    		 O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)
    c4cc(NC(=O)c3cc(NC(=O)c2cccnc2)cn3C)cn4C
    ; CC(C)c1sc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)
    c4cccnc4)cn3C)cn2C)nc1C(=O)NCCC[NH+](C)C
    ; CC(C)c1c(nc(s1)NC(=O)c2cc(cn2C)NC(=O)c
    3cc(cn3C)NC(=O)c4cccnc4)C(=O)NCCC[NH+](C
    )C    		 AIK-18/51;
    N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyridin-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1H-pyrrol- 2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thiazol-4-yl}carbonyl)amino]propan-1-aminium
    4000
    3B6
    DB07039
    ZINC000039037297    		 1 C18 H14 I N3 O3 InChI=1S/C18H14IN3O3/c1-1
    8(24,11-25-15-6-2-12(9-20
    )3-7-15)17(23)22-14-5-4-1
    3(10-21)16(19)8-14/h2-8,2
    4H,11H2,1H3,(H,22,23)/t18
    -/m0/s1;
    RXSZCFAPSDTELY-SFHVURJKSA-N    		 C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)
    c(I)c2; N#Cc1ccc(cc1I)NC(=O)C(O)(COc2ccc
    (C#N)cc2)C; CC(COc1ccc(cc1)C#N)(C(=O)Nc2
    ccc(c(c2)I)C#N)O; C[C@](O)(COc1ccc(cc1)C
    #N)C(=O)Nc2ccc(C#N)c(I)c2; C[C@](COc1ccc
    (cc1)C#N)(C(=O)Nc2ccc(c(c2)I)C#N)O    		 (2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
    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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