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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
    3001
    2HM
    ZINC000098208177    		 0 C8 H15 N O4 InChI=1S/C8H15NO4/c1-5(2)
    3-6(8(11)12)4-7(10)9-13/h
    5-6,13H,3-4H2,1-2H3,(H,9,
    10)(H,11,12)/t6-/m1/s1;
    MSTVIJUMKPFGJQ-ZCFIWIBFSA-N    		 O=C(NO)CC(C(=O)O)CC(C)C; CC(C)C[C@H](CC(
    =O)NO)C(O)=O; CC(C)CC(CC(=O)NO)C(=O)O; C
    C(C)C[C@H](CC(=O)NO)C(=O)O; CC(C)C[CH](C
    C(=O)NO)C(O)=O    		 (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid
    3002
    2HN
    ZINC000095920626    		 9 C14 H11 F5 O6 InChI=1S/C14H11F5O6/c15-6
    -3(7(16)9(18)10(19)8(6)17
    )1-4-11(21)12(22)5(20)2-1
    4(4,25)13(23)24/h4-5,12,2
    0,22,25H,1-2H2,(H,23,24)/
    t4-,5-,12+,14-/m1/s1;
    ZNZHQTVBMHBUCF-GLOYCNQYSA-N    		 O=C1C(C(O)(C(=O)O)CC(O)C1O)Cc2c(F)c(F)c(
    F)c(F)c2F; O[C@@H]1C[C@@](O)([C@H](Cc2c(
    F)c(F)c(F)c(F)c2F)C(=O)[C@H]1O)C(O)=O; C
    1[C@H]([C@@H](C(=O)[C@H]([C@]1(C(=O)O)O)
    Cc2c(c(c(c(c2F)F)F)F)F)O)O; C1C(C(C(=O)C
    (C1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O;
    O[CH]1C[C](O)([CH](Cc2c(F)c(F)c(F)c(F)c
    2F)C(=O)[CH]1O)C(O)=O    		 (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid;
    (1R,2S,4S,5R)-2-(perfluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
    3003
    2HO
    CHEMBL3235578
    ZINC000000156148    		 2 C7 H5 F2 N O InChI=1S/C7H5F2NO/c8-5-2-
    1-4(7(10)11)3-6(5)9/h1-3H
    ,(H2,10,11);
    CMWOHNIHUBDEAG-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)N)F)F; NC(=O)c1ccc(F)c(F)
    c1; Fc1ccc(C(=O)N)cc1F    		 3,4-difluorobenzamide
    3004
    2HP
    DB02831    		 185 H2 O4 P InChI=1S/H3O4P/c1-5(2,3)4
    /h(H3,1,2,3,4)/p-1;
    NBIIXXVUZAFLBC-UHFFFAOYSA-M    		 OP(=O)(O)[O-]; [O-]P(=O)(O)O; O[P](O)([O
    -])=O    		 DIHYDROGENPHOSPHATE ION
    3005
    2HQ
    CHEMBL327012
    ZINC000001722141    		 3 C8 H4 Cl N O2 InChI=1S/C8H4ClNO2/c9-4-1
    -2-6-5(3-4)7(11)8(12)10-6
    /h1-3H,(H,10,11,12);
    XHDJYQWGFIBCEP-UHFFFAOYSA-N    		 Clc1ccc2NC(=O)C(=O)c2c1; c1cc2c(cc1Cl)C(
    =O)C(=O)N2; Clc1cc2c(cc1)NC(=O)C2=O    		 5-chloro-1H-indole-2,3-dione
    3006
    2HR
    DB06965
    ZINC000006273330    		 1 C16 H27 O3 P InChI=1S/C16H27O3P/c1-3-4
    -5-9-12-20(17,18)19-14-15
    (2)13-16-10-7-6-8-11-16/h
    6-8,10-11,15H,3-5,9,12-14
    H2,1-2H3,(H,17,18)/t15-/m
    1/s1;
    MMTDYBZZRYOMFD-OAHLLOKOSA-N    		 O=P(O)(OCC(Cc1ccccc1)C)CCCCCC; CCCCCC[P@
    @](=O)(O)OC[C@H](C)Cc1ccccc1; CCCCCCP(=O
    )(O)OCC(C)Cc1ccccc1; CCCCCC[P](O)(=O)OC[
    CH](C)Cc1ccccc1; CCCCCC[P@@](O)(=O)OC[C@
    H](C)Cc1ccccc1    		 HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER
    3007
    2HS
    DB06966
    ZINC000006273329    		 1 C16 H27 O3 P InChI=1S/C16H27O3P/c1-3-4
    -5-9-12-20(17,18)19-14-15
    (2)13-16-10-7-6-8-11-16/h
    6-8,10-11,15H,3-5,9,12-14
    H2,1-2H3,(H,17,18)/t15-/m
    0/s1;
    MMTDYBZZRYOMFD-HNNXBMFYSA-N    		 CCCCCC[P@@](=O)(O)OC[C@@H](C)Cc1ccccc1;
    CCCCCC[P@@](O)(=O)OC[C@@H](C)Cc1ccccc1;
    O=P(O)(OCC(Cc1ccccc1)C)CCCCCC; CCCCCCP(=
    O)(O)OCC(C)Cc1ccccc1; CCCCCC[P](O)(=O)OC
    [CH](C)Cc1ccccc1    		 HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER
    3008
    2HT
    CHEMBL1229944
    ZINC000001674308    		 2 C8 H7 N InChI=1S/C8H7N/c1-7-3-2-4
    -8(5-7)6-9/h2-5H,1H3;
    BOHCMQZJWOGWTA-UHFFFAOYSA-N    		 N#Cc1cccc(c1)C; Cc1cccc(c1)C#N 3-methylbenzonitrile
    3009
    2HU
    CHEMBL164651
    ZINC000000105247    		 1 C8 H6 N2 O2 InChI=1S/C8H6N2O2/c11-10(
    12)7-1-2-8-6(5-7)3-4-9-8/
    h1-5,9H;
    OZFPSOBLQZPIAV-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc2[nH]ccc2c1; [O-][N+](=
    O)c1cc2c(cc1)ncc2; c1cc2c(cc[nH]2)cc1[N+
    ](=O)[O-]    		 5-nitro-1H-indole
    3010
    2HV
    CHEMBL3103881
    ZINC000031780962    		 1 C17 H20 N4 O2 S InChI=1S/C17H20N4O2S/c1-1
    2(22)18-17-20-14(11-24-17
    )16(23)19-13-7-3-4-8-15(1
    3)21-9-5-2-6-10-21/h3-4,7
    -8,11H,2,5-6,9-10H2,1H3,(
    H,19,23)(H,18,20,22);
    XPDNPGNUQDMFOW-UHFFFAOYSA-N    		 CC(=O)Nc1nc(cs1)C(=O)Nc2ccccc2N3CCCCC3;
    CC(=O)Nc1scc(n1)C(=O)Nc2ccccc2N3CCCCC3;
    O=C(Nc3nc(C(=O)Nc2ccccc2N1CCCCC1)cs3)C    		 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
    3011
    2HW
    CHEMBL3103857
    ZINC000095920930    		 1 C15 H19 N7 O InChI=1S/C15H19N7O/c16-10
    -2-1-7-22(9-10)12-3-4-18-
    8-11(12)21-15(23)13-14(17
    )20-6-5-19-13/h3-6,8,10H,
    1-2,7,9,16H2,(H2,17,20)(H
    ,21,23)/t10-/m0/s1;
    PKUDLMDWOHMCHC-JTQLQIEISA-N    		 c1cncc(c1N2CCCC(C2)N)NC(=O)c3c(nccn3)N;
    N[CH]1CCCN(C1)c2ccncc2NC(=O)c3nccnc3N; O
    =C(c1nccnc1N)Nc2cnccc2N3CCCC(N)C3; c1cnc
    c(c1N2CCC[C@@H](C2)N)NC(=O)c3c(nccn3)N;
    N[C@H]1CCCN(C1)c2ccncc2NC(=O)c3nccnc3N    		 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide
    3012
    2HX
    CHEMBL3105022    		 1 C23 H22 F3 N5 O2 InChI=1S/C23H22F3N5O2/c1-
    12-10-31(11-16(27)22(12)3
    2)19-7-8-28-9-18(19)30-23
    (33)17-6-5-15(26)21(29-17
    )20-13(24)3-2-4-14(20)25/
    h2-9,12,16,22,32H,10-11,2
    7H2,1H3,(H,30,33)/t12-,16
    +,22+/m0/s1;
    ODZZYKUYGVLOTQ-ONJZCGHCSA-N    		 CC1CN(CC(C1O)N)c2ccncc2NC(=O)c3ccc(c(n3)
    c4c(cccc4F)F)F; C[C@H]1CN(C[C@@H](N)[C@@
    H]1O)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cc
    cc4F; C[C@H]1CN(C[C@H]([C@@H]1O)N)c2ccnc
    c2NC(=O)c3ccc(c(n3)c4c(cccc4F)F)F; Fc1cc
    cc(F)c1c2nc(ccc2F)C(=O)Nc3cnccc3N4CC(C(O
    )C(N)C4)C; C[CH]1CN(C[CH](N)[CH]1O)c2ccn
    cc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F    		 N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
    3013
    2HY
    CHEMBL1738716
    ZINC000003948196    		 1 C22 H18 F3 N3 O4 InChI=1S/C22H18F3N3O4/c1-
    13-18(20(30)32-10-9-29)19
    (15-7-5-14(12-26)6-8-15)2
    7-21(31)28(13)17-4-2-3-16
    (11-17)22(23,24)25/h2-8,1
    1,19,29H,9-10H2,1H3,(H,27
    ,31)/t19-/m1/s1;
    XERLAFZWYABQAT-LJQANCHMSA-N    		 FC(F)(F)c1cc(ccc1)N2C(=C(C(=O)OCCO)C(NC2
    =O)c3ccc(C#N)cc3)C; CC1=C([C@H](NC(=O)N1
    c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O)OC
    CO; CC1=C([CH](NC(=O)N1c2cccc(c2)C(F)(F)
    F)c3ccc(cc3)C#N)C(=O)OCCO; CC1=C(C(NC(=O
    )N1c2cccc(c2)C(F)(F)F)c3ccc(cc3)C#N)C(=O
    )OCCO    		 2-hydroxyethyl (4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
    3014
    2HZ
    ZINC000198912979    		 1 C15 H11 N O4 InChI=1S/C15H11NO4/c17-15
    (18)8-7-11-3-1-4-12(9-11)
    13-5-2-6-14(10-13)16(19)2
    0/h1-10H,(H,17,18)/b8-7-;
    HYAFIZTXGDBMTF-FPLPWBNLSA-N    		 O=[N+]([O-])c2cc(c1cccc(/C=C\C(=O)O)c1)c
    cc2; c1cc(cc(c1)c2cccc(c2)[N+](=O)[O-])C
    =CC(=O)O; OC(=O)\C=C/c1cccc(c1)c2cccc(c2
    )[N+]([O-])=O; OC(=O)C=Cc1cccc(c1)c2cccc
    (c2)[N+]([O-])=O; c1cc(cc(c1)c2cccc(c2)[
    N+](=O)[O-])/C=C\C(=O)O    		 (2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid
    3015
    2I0    		 1 C27 H29 N5 O4 InChI=1S/C27H29N5O4/c1-5-
    25(33)31-10-9-18(14-31)32
    -15-21(26(30-32)17-7-6-8-
    19(11-17)34-2)27-20-12-23
    (35-3)24(36-4)13-22(20)28
    -16-29-27/h6-8,11-13,15-1
    6,18H,5,9-10,14H2,1-4H3/t
    18-/m0/s1;
    GCPIPIILBUNLJE-SFHVURJKSA-N    		 CCC(=O)N1CCC(C1)n2cc(c(n2)c3cccc(c3)OC)c
    4c5cc(c(cc5ncn4)OC)OC; CCC(=O)N1CC[CH](C
    1)n2cc(c(n2)c3cccc(OC)c3)c4ncnc5cc(OC)c(
    OC)cc45; CCC(=O)N1CC[C@@H](C1)n2cc(c(n2)
    c3cccc(c3)OC)c4c5cc(c(cc5ncn4)OC)OC; CCC
    (=O)N1CC[C@@H](C1)n2cc(c(n2)c3cccc(OC)c3
    )c4ncnc5cc(OC)c(OC)cc45    		 1-[(3~{S})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-methoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one
    3016
    2I2    		 2 H10 O23 P2 W5 InChI=1S/2HO4P.10H2O.5O.5
    W/c2*1-5(2,3)4;;;;;;;;;;;
    ;;;;;;;;;/h2*(H,1,2);10*1
    H2;;;;;;;;;;/q2*+2;;;;;;;
    ;;;;;;;;;3*+2;2*+3/p-12;
    YRVJCESOOVOMAC-UHFFFAOYSA-B    		 O[W]123(OP4(=O)[O+]5[W]6(O1)(OP7(=O)[O+]
    2[W]8(O3)([O+]4[W]9(O8)([O+]7[W]5(O6)(O9
    )(O)O)(O)O)(O)O)(O)O)O; O[W]123(O)O[P]4(
    =O)[O+]5[W]6(O)(O)(O[P]7(=O)[O+]1[W]8(O)
    (O)(O2)O[W]9(O)(O)(O[W]5(O)(O)(O6)[O+]79
    )[O+]48)O3; O[W]123(O[P@@]4(=O)[O+]5[W]6
    (O1)(O[P@@]7(=O)[O+]2[W]8(O3)([O+]4[W]9(
    O8)([O+]7[W]5(O6)(O9)(O)O)(O)O)(O)O)(O)O
    )O; O[W]123(O)O[P@@]4(=O)[O+]5[W]6(O)(O)
    (O[P@@]7(=O)[O+]1[W]8(O)(O)(O2)O[W]9(O)(
    O)(O[W]5(O)(O)(O6)[O+]79)[O+]48)O3    		 pentadecaoxodiphosphopentatungstate
    3017
    2I3
    ZINC000000124263    		 1 C5 H3 Cl N2 S InChI=1S/C5H3ClN2S/c6-4-3
    -8-1-2-9-5(8)7-4/h1-3H;
    WOZMDYAJHVHPMD-UHFFFAOYSA-N    		 c1csc2n1cc(n2)Cl; Clc1cn2ccsc2n1 6-chloranylimidazo[2,1-b][1,3]thiazole
    3018
    2I4
    CHEMBL404519
    DB06581
    ZINC000003936686    		 2 C36 H56 O6 InChI=1S/C36H56O6/c1-21(2
    )22-12-17-36(30(40)41)19-
    18-34(8)23(28(22)36)10-11
    -25-33(7)15-14-26(42-27(3
    7)20-31(3,4)29(38)39)32(5
    ,6)24(33)13-16-35(25,34)9
    /h22-26,28H,1,10-20H2,2-9
    H3,(H,38,39)(H,40,41)/t22
    -,23+,24-,25+,26-,28+,33-
    ,34+,35+,36-/m0/s1;
    YJEJKUQEXFSVCJ-WRFMNRASSA-N    		 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC
    [C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(
    O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C
    (O)=O; O=C(O)C(C)(C)CC(=O)OC1CCC2(C)C3CC
    C4C5C(CCC5(CCC4(C)C3(C)CCC2C1(C)C)C(=O)O
    )C(=C)C; CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C
    5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O
    )O)C)C(=O)O; CC(=C)[CH]1CC[C]2(CC[C]3(C)
    [CH](CC[CH]4[C]5(C)CC[CH](OC(=O)CC(C)(C)
    C(O)=O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=
    O; CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C
    @@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@
    @]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)
    C(=O)O    		 3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid;
    Bevirimat
    3019
    2I5    		 1 C21 H22 Br N9 O2 InChI=1S/C21H22BrN9O2/c1-
    2-17(33)29-7-3-4-13(9-29)
    31-21-18(20(23)24-11-25-2
    1)19(27-31)14-10-30(28-26
    -14)15-8-12(22)5-6-16(15)
    32/h5-6,8,10-11,13,32H,2-
    4,7,9H2,1H3,(H2,23,24,25)
    /t13-/m1/s1;
    ZXTJFMIWRHTIKC-CYBMUJFWSA-N    		 CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)c5c
    c(ccc5O)Br)c(ncn3)N; CCC(=O)N1CCC[C@H](C
    1)n2nc(c3cn(nn3)c4cc(Br)ccc4O)c5c(N)ncnc
    25; CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cn
    (nn4)c5cc(ccc5O)Br)c(ncn3)N; CCC(=O)N1CC
    C[CH](C1)n2nc(c3cn(nn3)c4cc(Br)ccc4O)c5c
    (N)ncnc25    		 1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
    3020
    2I6    		 1 C25 H25 N5 O4 InChI=1S/C25H25N5O4/c1-4-
    23(31)30-12-17(13-30)34-2
    2-9-18-20(10-21(22)33-3)2
    6-14-27-25(18)19-11-28-29
    -24(19)15-6-5-7-16(8-15)3
    2-2/h5-11,14,17H,4,12-13H
    2,1-3H3,(H,28,29);
    MBAKADHZNBCSDD-UHFFFAOYSA-N    		 CCC(=O)N1CC(C1)Oc2cc3c(cc2OC)ncnc3c4c[nH
    ]nc4c5cccc(c5)OC; CCC(=O)N1CC(C1)Oc2cc3c
    (cc2OC)ncnc3c4c[nH]nc4c5cccc(OC)c5    		 1-[3-[7-methoxy-4-[3-(3-methoxyphenyl)-1~{H}-pyrazol-4-yl]quinazolin-6-yl]oxyazetidin-1-yl]propan-1-one
    3021
    2I7    		 2 C25 H30 N4 O4 InChI=1S/C25H30N4O4/c1-16
    -8-19(25-26-6-3-7-27-25)1
    1-20(9-16)28-12-17-4-2-5-
    18(10-17)13-29-14-22(31)2
    4(33)23(32)21(29)15-30/h2
    -11,21-24,28,30-33H,12-15
    H2,1H3/t21-,22+,23-,24-/m
    1/s1;
    MCCXVNXVINRCAD-UEQSERJNSA-N    		 Cc1cc(cc(c1)NCc2cccc(c2)CN3C[C@@H]([C@H]
    ([C@@H]([C@H]3CO)O)O)O)c4ncccn4; Cc1cc(c
    c(c1)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O)c4
    ncccn4; Cc1cc(NCc2cccc(CN3C[CH](O)[CH](O
    )[CH](O)[CH]3CO)c2)cc(c1)c4ncccn4; Cc1cc
    (NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[
    C@H]3CO)c2)cc(c1)c4ncccn4; Cc1cc(cc(c1)N
    Cc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1)c1ncccn1    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[3-methyl-5-(pyrimidin-2-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
    3022
    2I8    		 1 C27 H25 N7 O2 InChI=1S/C27H25N7O2/c1-3-
    25(35)29-20-13-18(26-22-9
    -5-6-10-23(22)31-32-26)12
    -19(14-20)27(36)28-15-21-
    16-34(33-30-21)24-11-7-4-
    8-17(24)2/h4-14,16H,3,15H
    2,1-2H3,(H,28,36)(H,29,35
    )(H,31,32);
    QQDZTTUGTUHXSR-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O
    )NCc4cn(nn4)c5ccccc5C; CCC(=O)Nc1cc(cc(c
    1)C(=O)NCc2cn(nn2)c3ccccc3C)c4c5ccccc5[n
    H]n4    		 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide
    3023
    2I9    		 4 C28 H28 N2 O5 S InChI=1S/C28H28N2O5S/c1-3
    0(2)26(33)4-3-15-29-16-17
    -34-22-10-12-23(13-11-22)
    35-27-24-14-9-21(32)18-25
    (24)36-28(27)19-5-7-20(31
    )8-6-19/h3-14,18,29,31-32
    H,15-17H2,1-2H3/b4-3-;
    NDTWSGVXBKXSCE-ARJAWSKDSA-N    		 CN(C)C(=O)C=CCNCCOc1ccc(Oc2c(sc3cc(O)ccc
    23)c4ccc(O)cc4)cc1; CN(C)C(=O)\C=C/CNCCO
    c1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
    ; CN(C)C(=O)C=CCNCCOc1ccc(cc1)Oc2c3ccc(c
    c3sc2c4ccc(cc4)O)O; CN(C)C(=O)/C=C\CNCCO
    c1ccc(cc1)Oc2c3ccc(cc3sc2c4ccc(cc4)O)O    		 (~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide
    3024
    2IA    		 0 C10 H13 I N5 O6 P InChI=1S/C10H13IN5O6P/c11
    -5-7(17)4(1-21-23(18,19)2
    0)22-10(5)16-3-15-6-8(12)
    13-2-14-9(6)16/h2-5,7,10,
    17H,1H2,(H2,12,13,14)(H2,
    18,19,20)/t4?,5-,7-,10-/m
    1/s1;
    FDMHBBNFOIOUSP-HNEOXWICSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(I)C3O
    ; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)
    =O)[CH](O)[CH]3I; c1nc(c2c(n1)n(cn2)[C@H
    ]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)I
    )N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](
    O)(O)=O)[C@@H](O)[C@H]3I; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)O)I)N    		 2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate)
    3025
    2IB
    ZINC000001672846    		 0 C7 H7 I InChI=1S/C7H7I/c1-6-4-2-3
    -5-7(6)8/h2-5H,1H3;
    RINOYHWVBUKAQE-UHFFFAOYSA-N    		 Ic1ccccc1C; Cc1ccccc1I 2-IODOBENZYL GROUP
    3026
    2IC
    CHEMBL214529
    ZINC000016052171    		 1 C26 H20 Cl2 N4 O4 S InChI=1S/C26H20Cl2N4O4S/c
    1-30-25(36)32(20-8-18(27)
    7-19(28)9-20)24(35)26(30)
    14-31(11-21-6-17(13-37-21
    )23(33)34)12-22(26)16-4-2
    -15(10-29)3-5-16/h2-9,13,
    22H,11-12,14H2,1H3,(H,33,
    34)/t22-,26+/m0/s1;
    NXNKJLOEGWSJGI-BKMJKUGQSA-N    		 O=C(O)c1cc(sc1)CN5CC3(C(=O)N(c2cc(Cl)cc(
    Cl)c2)C(=O)N3C)C(c4ccc(C#N)cc4)C5; CN1C(
    =O)N(C(=O)C12CN(CC2c3ccc(cc3)C#N)Cc4cc(c
    s4)C(=O)O)c5cc(cc(c5)Cl)Cl; CN1C(=O)N(C(
    =O)[C@]12C[N@](C[C@H]2c3ccc(cc3)C#N)Cc4c
    c(cs4)C(=O)O)c5cc(cc(c5)Cl)Cl; CN1C(=O)N
    (C(=O)[C]12CN(C[CH]2c3ccc(cc3)C#N)Cc4scc
    (c4)C(O)=O)c5cc(Cl)cc(Cl)c5; CN1C(=O)N(C
    (=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)Cc4scc
    (c4)C(O)=O)c5cc(Cl)cc(Cl)c5    		 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]-3-THIOPHENECARBOXYLICACID
    3027
    2ID
    CHEMBL444278
    ZINC000003926308    		 2 C13 H18 I N5 O8 P2 InChI=1S/C13H18IN5O8P2/c1
    -15-10-9-11(18-12(14)17-1
    0)19(5-16-9)7-2-8(27-29(2
    3,24)25)13(3-6(7)13)4-26-
    28(20,21)22/h5-8H,2-4H2,1
    H3,(H,15,17,18)(H2,20,21,
    22)(H2,23,24,25)/t6-,7+,8
    +,13+/m1/s1;
    NMVWLEUONAKGCD-SMWKGLLFSA-N    		 CNc1c2c(nc(n1)I)n(cn2)C3CC(C4(C3C4)COP(=
    O)(O)O)OP(=O)(O)O; CNc1nc(I)nc2n(cnc12)[
    C@H]3C[C@H](O[P](O)(O)=O)[C@]4(CO[P](O)(
    O)=O)C[C@H]34; CNc1c2c(nc(n1)I)n(cn2)[C@
    H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)O)O
    P(=O)(O)O; CNc1nc(I)nc2n(cnc12)[CH]3C[CH
    ](O[P](O)(O)=O)[C]4(CO[P](O)(O)=O)C[CH]3
    4; O=P(O)(O)OC3CC(n1c2nc(I)nc(c2nc1)NC)C
    4CC34COP(=O)(O)O    		 [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
    3028
    2IE    		 1 C26 H27 N3 O4 InChI=1S/C26H27N3O4/c1-2-
    24(30)29-14-6-7-18(17-29)
    19-15-23(25(27)31)26(28-1
    6-19)33-22-12-10-21(11-13
    -22)32-20-8-4-3-5-9-20/h3
    -5,8-13,15-16,18H,2,6-7,1
    4,17H2,1H3,(H2,27,31)/t18
    -/m0/s1;
    KPAVXBRYORHPKS-SFHVURJKSA-N    		 CCC(=O)N1CCC[C@@H](C1)c2cc(c(nc2)Oc3ccc(
    cc3)Oc4ccccc4)C(=O)N; O=C(CC)N1CCCC(C1)c
    1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1; C
    CC(=O)N1CCC[C@@H](C1)c2cnc(Oc3ccc(Oc4ccc
    cc4)cc3)c(c2)C(N)=O; CCC(=O)N1CCC[CH](C1
    )c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(c2)C(N)=O;
    CCC(=O)N1CCCC(C1)c2cc(c(nc2)Oc3ccc(cc3)
    Oc4ccccc4)C(=O)N    		 2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide
    3029
    2IF
    CHEMBL5267938    		 1 C52 H58 Br4 N8 O14 S2 InChI=1S/C52H58Br4N8O14S2
    /c53-37-24-33(25-38(54)29
    -37)31-77-41-12-16-43(17-
    13-41)79(73,74)63-45(51(6
    9)61-71)8-2-20-57-47(65)1
    0-4-22-59-49(67)35-6-1-7-
    36(28-35)50(68)60-23-5-11
    -48(66)58-21-3-9-46(52(70
    )62-72)64-80(75,76)44-18-
    14-42(15-19-44)78-32-34-2
    6-39(55)30-40(56)27-34/h1
    ,6-7,12-19,24-30,45-46,63
    -64,71-72H,2-5,8-11,20-23
    ,31-32H2,(H,57,65)(H,58,6
    6)(H,59,67)(H,60,68)(H,61
    ,69)(H,62,70)/t45-,46-/m1
    /s1;
    JQLHAXGMYALIFJ-AWSIMMLFSA-N    		 c1cc(cc(c1)C(=O)NCCCC(=O)NCCCC(C(=O)NO)N
    S(=O)(=O)c2ccc(cc2)OCc3cc(cc(c3)Br)Br)C(
    =O)NCCCC(=O)NCCCC(C(=O)NO)NS(=O)(=O)c4cc
    c(cc4)OCc5cc(cc(c5)Br)Br; c1cc(cc(c1)C(=
    O)NCCCC(=O)NCCC[C@H](C(=O)NO)NS(=O)(=O)c
    2ccc(cc2)OCc3cc(cc(c3)Br)Br)C(=O)NCCCC(=
    O)NCCC[C@H](C(=O)NO)NS(=O)(=O)c4ccc(cc4)
    OCc5cc(cc(c5)Br)Br; ONC(=O)[CH](CCCNC(=O
    )CCCNC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC[C
    H](N[S](=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)
    cc2)C(=O)NO)N[S](=O)(=O)c4ccc(OCc5cc(Br)
    cc(Br)c5)cc4; ONC(=O)[C@@H](CCCNC(=O)CCC
    NC(=O)c1cccc(c1)C(=O)NCCCC(=O)NCCC[C@@H]
    (N[S](=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc
    2)C(=O)NO)N[S](=O)(=O)c4ccc(OCc5cc(Br)cc
    (Br)c5)cc4    		 ~{N}1,~{N}3-bis[4-[[(4~{R})-4-[[4-[[3,5-bis(bromanyl)phenyl]methoxy]phenyl]sulfonylamino]-5-(oxidanylamino)-5-oxidanylidene-pentyl]amino]-4-oxidanylidene-butyl]benzene-1,3-dicarboxamide
    3030
    2IG
    DB06967
    ZINC000014966601    		 2 C22 H25 N5 O InChI=1S/C22H25N5O/c1-3-1
    7-20(21(23)26-22(24)25-17
    )14-9-10-16-15-7-4-5-8-18
    (15)27(19(16)13-14)11-6-1
    2-28-2/h4-5,7-10,13H,3,6,
    11-12H2,1-2H3,(H4,23,24,2
    5,26);
    MLSVRCGEBXIIQO-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1c2ccc3c(c2)n(CCCOC)c4ccc
    cc34; CCc1c(c(nc(n1)N)N)c2ccc3c4ccccc4n(
    c3c2)CCCOC; n1c(c(c(nc1N)N)c4ccc3c2ccccc
    2n(c3c4)CCCOC)CC    		 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL]PYRIMIDINE-2,4-DIAMINE
    3031
    2IH
    CHEMBL1229947
    DB06968
    ZINC000053683994    		 4 C12 H18 N4 InChI=1S/C12H18N4/c1(3-7-
    15-9-5-13-11-15)2-4-8-16-
    10-6-14-12-16/h5-6,9-12H,
    1-4,7-8H2;
    CHRPUSCNMSNSKL-UHFFFAOYSA-N    		 C(CCCn1ccnc1)CCn2ccnc2; c1cn(cn1)CCCCCCn
    2ccnc2; n1ccn(c1)CCCCCCn2ccnc2    		 1,1'-HEXANE-1,6-DIYLBIS(1H-IMIDAZOLE);
    1,6-DI(IMIDAZOL-1-YL)HEXANE
    3032
    2II    		 1 C31 H31 N5 O3 InChI=1S/C31H31N5O3/c1-3-
    29(37)35-14-11-25(18-35)3
    6-19-28(22-9-12-32-13-10-
    22)30(33-36)23-5-4-6-26(1
    6-23)39-20-21-7-8-27-24(1
    5-21)17-34(2)31(27)38/h4-
    10,12-13,15-16,19,25H,3,1
    1,14,17-18,20H2,1-2H3/t25
    -/m0/s1;
    HBXVRUOUGUETDX-VWLOTQADSA-N    		 CCC(=O)N1CC[CH](C1)n2cc(c3ccncc3)c(n2)c4
    cccc(OCc5ccc6c(CN(C)C6=O)c5)c4; CCC(=O)N
    1CCC(C1)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4
    )CN(C5=O)C)c6ccncc6; CCC(=O)N1CC[C@@H](C
    1)n2cc(c(n2)c3cccc(c3)OCc4ccc5c(c4)CN(C5
    =O)C)c6ccncc6; CCC(=O)N1CC[C@@H](C1)n2cc
    (c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=
    O)c5)c4    		 2-methyl-5-[[3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one
    3033
    2IJ    		 1 C24 H24 N4 O3 InChI=1S/C24H24N4O3/c25-1
    6-28-12-4-5-17(15-28)18-1
    3-22(23(26)29)24(27-14-18
    )31-21-10-8-20(9-11-21)30
    -19-6-2-1-3-7-19/h1-3,6-1
    1,13-14,16-17,25H,4-5,12,
    15H2,(H2,26,29)/b25-16-/t
    17-/m1/s1;
    CLMOAHOTUBCRAU-GGMUZDTOSA-N    		 c1ccc(cc1)Oc2ccc(cc2)Oc3c(cc(cn3)C4CCCN(
    C4)C=N)C(=O)N; NC(=O)c1cc(cnc1Oc2ccc(Oc3
    ccccc3)cc2)[CH]4CCCN(C4)C=N; N=CN1CCCC(C
    1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
    ; [H]/N=C\N1CCC[C@H](C1)c2cc(c(nc2)Oc3cc
    c(cc3)Oc4ccccc4)C(=O)N; NC(=O)c1cc(cnc1O
    c2ccc(Oc3ccccc3)cc2)[C@@H]4CCCN(C4)C=N    		 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
    3034
    2IK
    CHEMBL3262017
    ZINC000098208179    		 2 C22 H27 N5 InChI=1S/C22H27N5/c1-14-8
    -18(26-21(24)10-14)7-6-16
    -4-3-5-17(12-16)20(23)13-
    19-9-15(2)11-22(25)27-19/
    h3-5,8-12,20H,6-7,13,23H2
    ,1-2H3,(H2,24,26)(H2,25,2
    7)/t20-/m0/s1;
    HPGDXHOKQNTRIC-FQEVSTJZSA-N    		 Cc1cc(nc(c1)N)CCc2cccc(c2)[C@H](Cc3cc(cc
    (n3)N)C)N; Cc1cc(N)nc(CCc2cccc(c2)[C@@H]
    (N)Cc3cc(C)cc(N)n3)c1; Cc1cc(N)nc(CCc2cc
    cc(c2)[CH](N)Cc3cc(C)cc(N)n3)c1; Cc1cc(n
    c(c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)N;
    n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c
    3)C)C    		 6-[(2S)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
    3035
    2IL    		 9 C26 H50 O4 InChI=1S/C26H50O4/c1-3-5-
    7-9-11-13-15-17-19-21-24(
    23-25(27)28)30-26(29)22-2
    0-18-16-14-12-10-8-6-4-2/
    h24H,3-23H2,1-2H3,(H,27,2
    8)/t24-/m1/s1;
    IKRFTYQBIVDIMM-XMMPIXPASA-N    		 CCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCCCC;
    CCCCCCCCCCC[C@H](CC(O)=O)OC(=O)CCCCCCCCC
    CC; O=C(O)CC(OC(=O)CCCCCCCCCCC)CCCCCCCCC
    CC; CCCCCCCCCCC[CH](CC(O)=O)OC(=O)CCCCCC
    CCCCC; CCCCCCCCCCC[C@H](CC(=O)O)OC(=O)CC
    CCCCCCCCC    		 (3R)-3-(dodecanoyloxy)tetradecanoic acid
    3036
    2IM
    CHEMBL269058
    ZINC000002141055    		 2 C5 H10 N2 InChI=1S/C5H10N2/c6-5-3-1
    -2-4-7-5/h1-4H2,(H2,6,7);
    DHGUMNJVFYRSIG-UHFFFAOYSA-N    		 C1CCNC(=N)C1; [N@H]=C1NCCCC1; N=C1CCCCN1 PIPERIDIN-2-IMINE
    3037
    2IN
    CHEMBL158936
    ZINC000013438814    		 1 C20 H25 N5 O5 S InChI=1S/C20H25N5O5S/c21-
    19(22)16-8-6-14(7-9-16)10
    -23-18(27)11-24-20(28)17(
    12-26)25-31(29,30)13-15-4
    -2-1-3-5-15/h1-9,17,25-26
    H,10-13H2,(H3,21,22)(H,23
    ,27)(H,24,28)/t17-/m1/s1;
    MIDRZAUOYQDRRT-QGZVFWFLSA-N    		 c1ccc(cc1)CS(=O)(=O)N[C@H](CO)C(=O)NCC(=
    O)NCc2ccc(cc2)C(=N)N; NC(=N)c1ccc(CNC(=O
    )CNC(=O)[CH](CO)N[S](=O)(=O)Cc2ccccc2)cc
    1; c1ccc(cc1)CS(=O)(=O)NC(CO)C(=O)NCC(=O
    )NCc2ccc(cc2)C(=N)N; O=S(=O)(NC(C(=O)NCC
    (=O)NCc1ccc(C(=[N@H])N)cc1)CO)Cc2ccccc2;
    NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)N[S
    ](=O)(=O)Cc2ccccc2)cc1    		 N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}GLYCINAMIDE
    3038
    2IO
    CHEMBL1957404
    ZINC000001763536    		 0 C12 H22 N2 O2 InChI=1S/C12H22N2O2/c1-7(
    2)5-9-11(15)14-10(6-8(3)4
    )12(16)13-9/h7-10H,5-6H2,
    1-4H3,(H,13,16)(H,14,15)/
    t9-,10-/m0/s1;
    XWYXUMDVQIOAPR-UWVGGRQHSA-N    		 CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O; C
    C(C)C[CH]1NC(=O)[CH](CC(C)C)NC1=O; CC(C)
    CC1C(=O)NC(C(=O)N1)CC(C)C; CC(C)C[C@H]1C
    (=O)N[C@H](C(=O)N1)CC(C)C    		 (3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione;
    cyclo(L-Leu-L-Leu);
    Leucinimid;
    2,5-Piperazinedione, 3,6-bis(2-methylpropyl);
    137006
    3039
    2IP    		 2 C6 H14 O12 P2 InChI=1S/C6H14O12P2/c7-1-
    2(8)6(18-20(14,15)16)4(10
    )3(9)5(1)17-19(11,12)13/h
    1-10H,(H2,11,12,13)(H2,14
    ,15,16)/t1-,2-,3-,4+,5-,6
    +/m1/s1;
    PELZSPZCXGTUMR-GTTIYYRPSA-N    		 C1(C(C(C(C(C1OP(=O)(O)O)O)O)OP(=O)(O)O)O
    )O; O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](
    O)[CH](O)[CH]1O[P](O)(O)=O; O[C@@H]1[C@H
    ](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O
    )[C@H]1O[P](O)(O)=O; [C@@H]1([C@H](C([C@
    @H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)
    O; O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)(
    O)O    		 D-MYO-INOSITOL-1,4-BISPHOSPHATE
    3040
    2IQ
    ZINC000001679250    		 0 C8 H17 N O2 InChI=1S/C8H17NO2/c1-2-3-
    4-5-6-9-7-8(10)11/h9H,2-7
    H2,1H3,(H,10,11);
    DAQPDSNNUNDKNX-UHFFFAOYSA-N    		 CCCCCCNCC(=O)O; CCCCCCNCC(O)=O 2-(hexylamino)ethanoic acid
    3041
    2IR
    CHEMBL5079566    		 1 C32 H37 F3 N6 O InChI=1S/C32H37F3N6O/c1-2
    1(2)24-7-6-22(3)28(18-24)
    42-31-36-14-12-27(38-31)3
    0-29(23-8-10-25(11-9-23)3
    2(33,34)35)37-20-41(30)26
    -13-15-40(19-26)17-16-39(
    4)5/h6-12,14,18,20-21,26H
    ,13,15-17,19H2,1-5H3/t26-
    /m1/s1;
    DVEBRKLPVWPNPS-AREMUKBSSA-N    		 CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(
    cc4)C(F)(F)F)[C@@H]5CCN(CCN(C)C)C5)c1; C
    C(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(c
    c4)C(F)(F)F)[CH]5CCN(CCN(C)C)C5)c1; Cc1c
    cc(cc1Oc2nccc(n2)c3c(ncn3[C@@H]4CCN(C4)C
    CN(C)C)c5ccc(cc5)C(F)(F)F)C(C)C; Cc1ccc(
    cc1Oc2nccc(n2)c3c(ncn3C4CCN(C4)CCN(C)C)c
    5ccc(cc5)C(F)(F)F)C(C)C; CN(C)CCN1CCC(C1
    )n1cnc(c2ccc(cc2)C(F)(F)F)c1c1ccnc(Oc2cc
    (ccc2C)C(C)C)n1    		 N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
    3042
    2IT    		 5 C5 H7 N O4 InChI=1S/C5H7NO4/c6-3(5(9
    )10)1-2-4(7)8/h6H,1-2H2,(
    H,7,8)(H,9,10)/b6-3-;
    UZWLXPOZNAJCJV-UTCJRWHESA-N    		 OC(=O)CCC(=N)C(O)=O; C(CC(=O)O)C(=N)C(=O
    )O; O=C(O)CCC(=[N@H])C(=O)O; [H]/N=C(/CC
    C(=O)O)\C(=O)O    		 (2Z)-2-iminopentanedioic acid
    3043
    2IU    		 1 C17 H19 N2 O15 P3 InChI=1S/C17H19N2O15P3/c2
    0-11-6-15(32-14(11)8-30-3
    6(26,27)34-37(28,29)33-35
    (23,24)25)19-7-10(16(21)1
    8-17(19)22)13-5-9-3-1-2-4
    -12(9)31-13/h1-5,7,11,14-
    15,20H,6,8H2,(H,26,27)(H,
    28,29)(H,18,21,22)(H2,23,
    24,25)/t11-,14+,15+/m0/s1;
    VGLLIBLXYZHTBF-NILFDRSVSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3oc4cccc
    c4c3; c1ccc2c(c1)cc(o2)C3=CN(C(=O)NC3=O)
    C4CC(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)
    O; c1ccc2c(c1)cc(o2)C3=CN(C(=O)NC3=O)[C@
    H]4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)O; O[C@H]1C[C@@H](O[C@@H]1CO[P
    ](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(
    =O)NC2=O)c3oc4ccccc4c3    		 [[(2R,3S,5R)-5-[5-(1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;
    BFdUTP
    3044
    2IV    		 1 C16 H16 F N3 O2 InChI=1S/C16H16FN3O2/c17-
    10-3-1-4-11-14(10)9(8-18-
    11)7-12-16(22)20-6-2-5-13
    (20)15(21)19-12/h1,3-4,8,
    12-13,18H,2,5-7H2,(H,19,2
    1)/t12-,13-/m0/s1;
    BDTWCDGKPNOPEO-STQMWFEESA-N    		 c1cc2c(c(c1)F)c(c[nH]2)CC3C(=O)N4CCCC4C(
    =O)N3; Fc1cccc2[nH]cc(C[C@@H]3NC(=O)[C@@
    H]4CCCN4C3=O)c12; c1cc2c(c(c1)F)c(c[nH]2
    )C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3; Fc1cccc
    2[nH]cc(C[CH]3NC(=O)[CH]4CCCN4C3=O)c12    		 (3~{S},8~{a}~{S})-3-[(4-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
    3045
    2IW
    CHEMBL1257010    		 2 C26 H21 N3 O3 InChI=1S/C26H21N3O3/c1-14
    -11-12-27-23-19(14)3-2-4-
    20(23)28-24(30)15-7-9-18(
    10-8-15)29-25(31)21-16-5-
    6-17(13-16)22(21)26(29)32
    /h2-12,16-17,21-22H,13H2,
    1H3,(H,28,30)/t16-,17+,21
    -,22+;
    BLPUCTSDPCUHQQ-NEAWWFDSSA-N    		 Cc1ccnc2c(NC(=O)c3ccc(cc3)N4C(=O)[C@@H]5
    [C@H]6C[C@H](C=C6)[C@@H]5C4=O)cccc12; Cc
    1ccnc2c1cccc2NC(=O)c3ccc(cc3)N4C(=O)[C@H
    ]5[C@@H]6C[C@H]([C@H]5C4=O)C=C6; Cc1ccnc
    2c(NC(=O)c3ccc(cc3)N4C(=O)[CH]5[CH]6C[CH
    ](C=C6)[CH]5C4=O)cccc12; Cc1ccnc2c1cccc2
    NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C
    6; O=C(Nc2c1nccc(c1ccc2)C)c3ccc(cc3)N5C(
    =O)C6C4C=CC(C4)C6C5=O    		 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)benzamide;
    IWR-2
    3046
    2IX
    CHEMBL5268290    		 1 C28 H37 F2 N11 O4 InChI=1S/C28H37F2N11O4/c1
    -3-20(42)38-6-4-18(5-7-38
    )25(44)37(2)17-21(43)39-8
    -10-40(11-9-39)27-34-24(1
    9-16-32-26(31)33-22(19)23
    (29)30)35-28(36-27)41-12-
    14-45-15-13-41/h3,16,18,2
    3H,1,4-15,17H2,2H3,(H2,31
    ,32,33);
    DQXALALSPTWDRV-UHFFFAOYSA-N    		 CN(CC(=O)N1CCN(CC1)c2nc(nc(n2)N3CCOCC3)c
    4cnc(nc4C(F)F)N)C(=O)C5CCN(CC5)C(=O)C=C;
    C=CC(=O)N1CCC(CC1)C(=O)N(C)CC(=O)N1CCN(
    CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1
    ; CN(CC(=O)N1CCN(CC1)c2nc(nc(n2)c3cnc(N)
    nc3C(F)F)N4CCOCC4)C(=O)C5CCN(CC5)C(=O)C=
    C    		 N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide
    3047
    2IY
    ZINC000000095397    		 2 C11 H8 Cl N3 S InChI=1S/C11H8ClN3S/c1-16
    -11-9(6-13)10(14-15-11)7-
    2-4-8(12)5-3-7/h2-5H,1H3,
    (H,14,15);
    KRQSUBRVYHNKPM-UHFFFAOYSA-N    		 CSc1c(c(n[nH]1)c2ccc(cc2)Cl)C#N; CSc1[nH
    ]nc(c2ccc(Cl)cc2)c1C#N    		 3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile
    3048
    2J0    		 0 C39 H24 N12 Ru InChI=1S/C19H12N4.2C10H6N
    4.Ru/c1-11-5-2-8-14-15(11
    )23-19-13-7-4-10-21-17(13
    )16-12(18(19)22-14)6-3-9-
    20-16;2*1-2-8-10(14-6-4-1
    2-8)9-7(1)11-3-5-13-9;/h2
    -10H,1H3;2*1-6H;/q;;;+2;
    SUPGJTRQQWHNCH-UHFFFAOYSA-N    		 Cc1cccc2c1nc3c(n2)C4=CC=C[N]5=C4C6=C3C=C
    C=[N]6[Ru+2]578([N]9=CC=Nc1c9c2c(cc1)N=C
    C=[N]72)[N]1=CC=Nc2c1c1c(cc2)N=CC=[N]81    		 (10-methyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+)
    3049
    2J1
    CHEMBL1466999
    ZINC000000807911    		 1 C13 H12 Cl N O2 InChI=1S/C13H12ClNO2/c14-
    10-5-8-7-3-1-2-4-11(7)15-
    12(8)6-9(10)13(16)17/h5-6
    ,15H,1-4H2,(H,16,17);
    QPXAEUZWZDSOOF-UHFFFAOYSA-N    		 O=C(O)c1c(Cl)cc2c(c1)nc3c2CCCC3; c1c2c(c
    c(c1Cl)C(=O)O)[nH]c3c2CCCC3; OC(=O)c1cc2
    [nH]c3CCCCc3c2cc1Cl    		 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid
    3050
    2J2
    CHEMBL3233038
    ZINC000004018831    		 1 C13 H12 Cl N O2 InChI=1S/C13H12ClNO2/c14-
    7-4-5-11-10(6-7)8-2-1-3-9
    (13(16)17)12(8)15-11/h4-6
    ,9,15H,1-3H2,(H,16,17)/t9
    -/m1/s1;
    KBAOXJSNMBNBHM-SECBINFHSA-N    		 c1cc2c(cc1Cl)c3c([nH]2)[C@@H](CCC3)C(=O)
    O; OC(=O)[CH]1CCCc2c1[nH]c3ccc(Cl)cc23;
    c1cc2c(cc1Cl)c3c([nH]2)C(CCC3)C(=O)O; O=
    C(O)C3c2c(c1c(ccc(Cl)c1)n2)CCC3; OC(=O)[
    C@@H]1CCCc2c1[nH]c3ccc(Cl)cc23    		 (1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
    3051
    2J3
    ZINC000005751431    		 5 C9 H20 O4 InChI=1S/C9H20O4/c1-7(11)
    5-12-9(3)6-13-8(2)4-10/h7
    -11H,4-6H2,1-3H3/t7-,8-,9
    -/m1/s1;
    LCZVSXRMYJUNFX-IWSPIJDZSA-N    		 C[CH](O)CO[CH](C)CO[CH](C)CO; CC(CO)OCC(
    C)OCC(C)O; O(C(CO)C)CC(OCC(O)C)C; C[C@H]
    (CO)OC[C@@H](C)OC[C@@H](C)O; C[C@@H](O)C
    O[C@H](C)CO[C@H](C)CO    		 (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
    3052
    2J4    		 2 C7 H12 N2 O4 S InChI=1S/C7H12N2O4S/c8-7-
    9-3-5(12)4(11)2(1-10)13-6
    (3)14-7/h2-6,10-12H,1H2,(
    H2,8,9)/t2-,3-,4-,5-,6-/m
    1/s1;
    PUFNZEXJKQHIQN-QZABAPFNSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)SC
    (=N2)N)O)O)O; NC1=N[CH]2[CH](O)[CH](O)[C
    H](CO)O[CH]2S1; N1=C(SC2OC(C(O)C(O)C12)C
    O)N; C(C1C(C(C2C(O1)SC(=N2)N)O)O)O; NC1=
    N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@
    H]2S1    		 (3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
    3053
    2J5
    ZINC000000394894    		 2 C13 H14 N2 O InChI=1S/C13H14N2O/c1-10-
    5-4-8-14-13(10)15-9-11-6-
    2-3-7-12(11)16/h2-8,16H,9
    H2,1H3,(H,14,15);
    OIQQRLRYXHZROE-UHFFFAOYSA-N    		 Cc1cccnc1NCc2ccccc2O; Oc1c(cccc1)CNc2ncc
    cc2C    		 2-{[(3-methylpyridin-2-yl)amino]methyl}phenol
    3054
    2J6
    CHEMBL3613794
    ZINC000095920687    		 6 C16 H13 F N4 O InChI=1S/C16H13FN4O/c17-1
    2-5-4-11(14(22)9-12)10-21
    -16-13(3-1-6-18-16)15-19-
    7-2-8-20-15/h1-9,22H,10H2
    ,(H,18,21);
    YTVDOVJPKJLMHL-UHFFFAOYSA-N    		 Oc1cc(F)ccc1CNc2ncccc2c3ncccn3; Fc1ccc(c
    (O)c1)CNc2ncccc2c3ncccn3; c1cc(c(nc1)NCc
    2ccc(cc2O)F)c3ncccn3    		 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol
    3055
    2J7
    ZINC000095920814    		 2 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c23-1
    5-7-3-1-5-13(15)10-19-17-
    9-18(22-12-21-17)20-11-14
    -6-2-4-8-16(14)24/h1-9,12
    ,23-24H,10-11H2,(H2,19,20
    ,21,22);
    XTLGIBKGPXLOFA-UHFFFAOYSA-N    		 c1ccc(c(c1)CNc2cc(ncn2)NCc3ccccc3O)O; Oc
    1ccccc1CNc2cc(NCc3ccccc3O)ncn2; n2c(NCc1
    ccccc1O)cc(nc2)NCc3ccccc3O    		 2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol
    3056
    2J8    		 8 C24 H30 N6 O3 Se3 InChI=1S/C24H30N6O3Se3/c1
    -10(2)16-22-25-14(7-34-22
    )20(32)29-18(12(5)6)24-27
    -15(9-36-24)21(33)30-17(1
    1(3)4)23-26-13(8-35-23)19
    (31)28-16/h7-12,16-18H,1-
    6H3,(H,28,31)(H,29,32)(H,
    30,33)/t16-,17-,18-/m0/s1;
    FWRNUSMIPQTUHH-BZSNNMDCSA-N    		 CC(C)C1c2nc(c[se]2)C(=O)NC(c3nc(c[se]3)C
    (=O)NC(c4nc(c[se]4)C(=O)N1)C(C)C)C(C)C;
    O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(
    c2[se]cc3n2)C(C)C)c[se]4)C(C)C)C(C)C; CC
    (C)[C@@H]1NC(=O)c2c[se]c(n2)[C@@H](NC(=O
    )c3c[se]c(n3)[C@@H](NC(=O)c4c[se]c1n4)C(
    C)C)C(C)C; CC(C)[CH]1NC(=O)c2c[se]c(n2)[
    CH](NC(=O)c3c[se]c(n3)[CH](NC(=O)c4c[se]
    c1n4)C(C)C)C(C)C; CC(C)[C@H]1c2nc(c[se]2
    )C(=O)N[C@H](c3nc(c[se]3)C(=O)N[C@H](c4n
    c(c[se]4)C(=O)N1)C(C)C)C(C)C    		 (4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione;
    cyclic-tris-(S)-valineselenazole;
    QZ59-SSS
    3057
    2J9
    CHEMBL2441067
    ZINC000095921421    		 75 C10 H11 F N2 O2 S InChI=1S/C10H11FN2O2S/c11
    -7-1-4-9-10(5-7)16(14,15)
    12-6-13(9)8-2-3-8/h1,4-5,
    8,12H,2-3,6H2;
    FLTMTBPCYAZIKM-UHFFFAOYSA-N    		 Fc1ccc2c(c1)S(=O)(=O)NCN2C3CC3; Fc1ccc2N
    (CN[S](=O)(=O)c2c1)C3CC3; c1cc2c(cc1F)S(
    =O)(=O)NCN2C3CC3    		 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
    3058
    2JA
    CHEMBL4302450
    ZINC000034020319    		 1 C6 H14 O7 P2 InChI=1S/C6H14O7P2/c1-6(5
    -7)3-2-4-14(8,9)13-15(10,
    11)12/h3,7H,2,4-5H2,1H3,(
    H,8,9)(H2,10,11,12)/b6-3+;
    YYYUHBYKZCBOPY-ZZXKWVIFSA-N    		 C\C(CO)=C/CC[P](O)(=O)O[P](O)(O)=O; CC(=
    CCCP(=O)(O)OP(=O)(O)O)CO; C/C(=C\CCP(=O)
    (O)OP(=O)(O)O)/CO; CC(CO)=CCC[P](O)(=O)O
    [P](O)(O)=O    		 [(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid
    3059
    2JC
    CHEMBL4228385
    ZINC000001532340    		 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-2-5-3
    -4(6)7/h5H,2-3H2,1H3,(H,6
    ,7);
    YPIGGYHFMKJNKV-UHFFFAOYSA-N    		 O=C(O)CNCC; CCNCC(O)=O; CCNCC(=O)O N-ethylglycine
    3060
    2JD
    ZINC000062233261    		 0 C6 H13 O7 P InChI=1S/C6H13O7P/c1-6(2,
    4(7)5(8)9)3-13-14(10,11)1
    2/h4,7H,3H2,1-2H3,(H,8,9)
    (H2,10,11,12)/t4-/m0/s1;
    SVZWVVFMSSSVKX-BYPYZUCNSA-N    		 CC(C)(CO[P](O)(O)=O)[CH](O)C(O)=O; CC(C)
    (COP(=O)(O)O)[C@H](C(=O)O)O; CC(C)(CO[P]
    (O)(O)=O)[C@@H](O)C(O)=O; CC(C)(COP(=O)(
    O)O)C(C(=O)O)O; O=P(OCC(C(O)C(=O)O)(C)C)
    (O)O    		 (2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoic acid
    3061
    2JE
    ZINC000098208180    		 0 C6 H9 N3 O S InChI=1S/C6H9N3OS/c7-1-2-
    11-6(10)5-3-8-4-9-5/h3-4H
    ,1-2,7H2,(H,8,9);
    DDMHSHFYEMTOPL-UHFFFAOYSA-N    		 NCCSC(=O)c1c[nH]cn1; c1c(nc[nH]1)C(=O)SC
    CN; O=C(SCCN)c1ncnc1    		 S-(2-aminoethyl) 1H-imidazole-4-carbothioate
    3062
    2JF
    ZINC000098208181    		 0 C13 H24 N2 O5 InChI=1S/C13H24N2O5/c1-9(
    2)6-11(17)13(19)15-5-3-4-
    12(18)20-8-10(14)7-16/h7,
    9-11,17H,3-6,8,14H2,1-2H3
    ,(H,15,19)/t10-,11+/m1/s1;
    GRIOOHXHRRRAIS-MNOVXSKESA-N    		 CC(C)CC(C(=O)NCCCC(=O)OCC(C=O)N)O; CC(C)
    C[CH](O)C(=O)NCCCC(=O)OC[CH](N)C=O; CC(C
    )C[C@H](O)C(=O)NCCCC(=O)OC[C@H](N)C=O; O
    =CC(N)COC(=O)CCCNC(=O)C(O)CC(C)C; CC(C)C
    [C@@H](C(=O)NCCCC(=O)OC[C@@H](C=O)N)O    		 (2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpentanoyl]amino}butanoate
    3063
    2JG
    ZINC000098208182    		 0 C9 H17 N O3 InChI=1S/C9H17NO3/c1-2-3-
    4-5-9(12)13-7-8(10)6-11/h
    6,8H,2-5,7,10H2,1H3/t8-/m
    1/s1;
    TWFYCPDKEVVTJF-MRVPVSSYSA-N    		 CCCCCC(=O)OCC(C=O)N; CCCCCC(=O)OC[C@@H](
    C=O)N; O=CC(N)COC(=O)CCCCC; CCCCCC(=O)OC
    [CH](N)C=O; CCCCCC(=O)OC[C@H](N)C=O    		 (2S)-2-amino-3-oxopropyl hexanoate
    3064
    2JH
    ZINC000044138044    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c8-6(7(
    9)10)4-5-2-1-3-5/h5-6H,1-
    4,8H2,(H,9,10)/t6-/m0/s1;
    SRGOJUDAJKUDAZ-LURJTMIESA-N    		 C1CC(C1)C[C@@H](C(=O)O)N; N[C@@H](CC1CCC
    1)C(O)=O; C1CC(C1)CC(C(=O)O)N; O=C(O)C(N
    )CC1CCC1; N[CH](CC1CCC1)C(O)=O    		 3-cyclobutyl-L-alanine
    3065
    2JI
    ZINC000002582689    		 2 C13 H15 N O2 InChI=1S/C13H15NO2/c1-3-9
    -4-5-12-11(6-9)10(7-13(15
    )16)8(2)14-12/h4-6,14H,3,
    7H2,1-2H3,(H,15,16);
    RCHPIUXYDSGZFY-UHFFFAOYSA-N    		 CCc1ccc2c(c1)c(c([nH]2)C)CC(=O)O; O=C(O)
    Cc1c2cc(ccc2[NH]c1C)CC; CCc1ccc2[nH]c(C)
    c(CC(O)=O)c2c1    		 (5-ethyl-2-methyl-1H-indol-3-yl)acetic acid
    3066
    2JJ
    CHEMBL84612
    ZINC000001854170    		 3 C5 H12 N O5 P InChI=1S/C5H12NO5P/c6-4(5
    (7)8)2-1-3-12(9,10)11/h4H
    ,1-3,6H2,(H,7,8)(H2,9,10,
    11)/t4-/m1/s1;
    VOROEQBFPPIACJ-SCSAIBSYSA-N    		 N[CH](CCC[P](O)(O)=O)C(O)=O; N[C@H](CCC[
    P](O)(O)=O)C(O)=O; O=P(O)(O)CCCC(N)C(=O)
    O; C(C[C@H](C(=O)O)N)CP(=O)(O)O; C(CC(C(
    =O)O)N)CP(=O)(O)O    		 5-phosphono-D-norvaline
    3067
    2JK
    CHEMBL416006
    ZINC000000025331    		 2 C12 H11 N O3 InChI=1S/C12H11NO3/c1-6-3
    -7(2)11-8(4-6)13-9(12(15)
    16)5-10(11)14/h3-5H,1-2H3
    ,(H,13,14)(H,15,16);
    JLHAMAZZACUPTQ-UHFFFAOYSA-N    		 O=C(O)c1nc2cc(cc(c2c(O)c1)C)C; Cc1cc(c2c
    (c1)nc(cc2O)C(=O)O)C; Cc1cc(C)c2c(O)cc(n
    c2c1)C(O)=O    		 4-hydroxy-5,7-dimethylquinoline-2-carboxylic acid
    3068
    2JL
    CHEMBL1950808
    ZINC000013831227    		 1 C21 H18 N2 O5 InChI=1S/C21H18N2O5/c24-1
    9(23-10-9-22-17(20(25)26)
    18(23)21(27)28)14-7-8-16-
    13(11-14)6-5-12-3-1-2-4-1
    5(12)16/h1-8,11,17-18,22H
    ,9-10H2,(H,25,26)(H,27,28
    )/t17-,18+/m1/s1;
    IWWXIZOMXGOTPP-MSOLQXFVSA-N    		 c1ccc2c(c1)ccc3c2ccc(c3)C(=O)N4CCN[C@H](
    [C@H]4C(=O)O)C(=O)O; OC(=O)[CH]1NCCN([CH
    ]1C(O)=O)C(=O)c2ccc3c(ccc4ccccc34)c2; c1
    ccc2c(c1)ccc3c2ccc(c3)C(=O)N4CCNC(C4C(=O
    )O)C(=O)O; O=C(c3cc2ccc1ccccc1c2cc3)N4C(
    C(=O)O)C(C(=O)O)NCC4; OC(=O)[C@@H]1NCCN(
    [C@@H]1C(O)=O)C(=O)c2ccc3c(ccc4ccccc34)c
    2    		 (2S,3R)-1-(phenanthren-2-ylcarbonyl)piperazine-2,3-dicarboxylic acid
    3069
    2JM
    ZINC000095920665    		 1 C10 H5 Br4 N O InChI=1S/C10H5Br4NO/c11-5
    -3-1-2-4(9(5)16)8-6(12)7(
    13)10(14)15-8/h1-3,15-16H;
    ICQYFNOAENEHOW-UHFFFAOYSA-N    		 Brc2c(c1cccc(Br)c1O)nc(Br)c2Br; Oc1c(Br)
    cccc1c2[nH]c(Br)c(Br)c2Br; c1cc(c(c(c1)B
    r)O)c2c(c(c([nH]2)Br)Br)Br    		 2-bromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol
    3070
    2JN
    ZINC000001664675    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-4-
    5-7(2,8)6(9)10/h3-5,8H2,1
    -2H3,(H,9,10)/t7-/m1/s1;
    LKZQHZQXROBVOO-SSDOTTSWSA-N    		 CCCCC(C)(C(=O)O)N; CCCC[C@@](C)(N)C(O)=O
    ; CCCC[C@](C)(C(=O)O)N; O=C(O)C(N)(CCCC)
    C; CCCC[C](C)(N)C(O)=O    		 2-methyl-D-norleucine
    3071
    2JP    		 2 C13 H12 N2 O3 InChI=1S/C13H12N2O3/c16-1
    2(5-6-13(17)18)15-11-7-9-
    3-1-2-4-10(9)8-14-11/h1-4
    ,7-8H,5-6H2,(H,17,18)(H,1
    4,15,16);
    CJIVLGFQCOFDOG-UHFFFAOYSA-N    		 O=C(O)CCC(=O)Nc2ncc1ccccc1c2; c1ccc2cnc(
    cc2c1)NC(=O)CCC(=O)O; OC(=O)CCC(=O)Nc1cc
    2ccccc2cn1    		 4-(isoquinolin-3-ylamino)-4-oxobutanoic acid
    3072
    2JQ
    CHEMBL3098745
    ZINC000095921158    		 1 C15 H11 F3 N2 O3 InChI=1S/C15H11F3N2O3/c1-
    8-3-2-4-12(19-8)20-13(21)
    10-6-5-9(15(16,17)18)7-11
    (10)14(22)23/h2-7H,1H3,(H
    ,22,23)(H,19,20,21);
    JWCUSQCZMQIBMR-UHFFFAOYSA-N    		 O=C(Nc1nc(ccc1)C)c2ccc(cc2C(=O)O)C(F)(F)
    F; Cc1cccc(n1)NC(=O)c2ccc(cc2C(=O)O)C(F)
    (F)F; Cc1cccc(NC(=O)c2ccc(cc2C(O)=O)C(F)
    (F)F)n1    		 2-[(6-methylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
    3073
    2JR
    ZINC000098208183    		 4 C21 H25 N3 S InChI=1S/C21H25N3S/c1-2-9
    -21(10-3-1,24-12-4-5-13-2
    4)19-15-23-20(25-19)17-6-
    7-18-16(14-17)8-11-22-18/
    h6-8,11,14-15,22H,1-5,9-1
    0,12-13H2;
    MXBHIYKTGVOQMD-UHFFFAOYSA-N    		 n1cc(sc1c3cc2ccnc2cc3)C5(N4CCCC4)CCCCC5;
    C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5[nH]c
    cc5c4; c1cc2c(cc[nH]2)cc1c3ncc(s3)C4(CCC
    CC4)N5CCCC5    		 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
    3074
    2JT
    ZINC000032840814    		 4 C21 H42 O4 InChI=1S/C21H42O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-21(24)25-20(18
    -22)19-23/h20,22-23H,2-19
    H2,1H3;
    YQEMORVAKMFKLG-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO; O=C(OC(C
    O)CO)CCCCCCCCCCCCCCCCC    		 1,3-dihydroxypropan-2-yl octadecanoate;
    2-Stearoylglycerol;
    2-Monostearin
    3075
    2JU
    ZINC000098208184    		 0 C21 H22 N3 O9 P InChI=1S/C21H22N3O9P/c25-
    16-8-18(33-17(16)11-32-34
    (29,30)31)24-10-15(20(27)
    23-21(24)28)19(26)22-9-13
    -6-3-5-12-4-1-2-7-14(12)1
    3/h1-7,10,16-18,25H,8-9,1
    1H2,(H,22,26)(H,23,27,28)
    (H2,29,30,31)/t16-,17+,18
    +/m0/s1;
    WFMYBIOITHHLFG-RCCFBDPRSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C
    =C(C(=O)NCc3cccc4ccccc34)C(=O)NC2=O; c1c
    cc2c(c1)cccc2CNC(=O)C3=CN(C(=O)NC3=O)C4C
    C(C(O4)COP(=O)(O)O)O; c1ccc2c(c1)cccc2CN
    C(=O)C3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H
    ](O4)COP(=O)(O)O)O; O=P(O)(O)OCC4OC(N3C(
    =O)NC(=O)C(C(=O)NCc2c1ccccc1ccc2)=C3)CC4
    O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C
    (C(=O)NCc3cccc4ccccc34)C(=O)NC2=O    		 2'-deoxy-5-[(naphthalen-1-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate)
    3076
    2JV
    ZINC000263620232    		 0 C26 H25 N6 O7 P InChI=1S/C26H25N6O7P/c27-
    16-7-3-12-1-2-13-4-8-17(1
    5-6-5-14(16)21(12)22(13)1
    5)29-26-30-24-23(25(34)31
    -26)28-11-32(24)20-9-18(3
    3)19(39-20)10-38-40(35,36
    )37/h1-8,11,18-20,33,35-3
    7,40H,9-10,27H2,(H2,29,30
    ,31,34)/t18-,19+,20+/m0/s
    1;
    AFDQKKAHJUXROA-XUVXKRRUSA-N    		 Nc1ccc2ccc3ccc(NC4=Nc5n(cnc5C(=O)N4)[C@H
    ]6C[C@H](O)[C@@H](CO[PH](O)(O)O)O6)c7ccc
    1c2c37; O=C5c6ncn(c6N=C(Nc4c1c3c2c(cc1)c
    (N)ccc2ccc3cc4)N5)C7OC(C(O)C7)COP(O)(O)O
    ; Nc1ccc2ccc3ccc(NC4=Nc5n(cnc5C(=O)N4)[C
    H]6C[CH](O)[CH](CO[PH](O)(O)O)O6)c7ccc1c
    2c37; c1cc2ccc(c3c2c4c1ccc(c4cc3)N)NC5=N
    c6c(ncn6C7CC(C(O7)COP(O)(O)O)O)C(=O)N5;
    c1cc2ccc(c3c2c4c1ccc(c4cc3)N)NC5=Nc6c(nc
    n6[C@H]7C[C@@H]([C@H](O7)COP(O)(O)O)O)C(
    =O)N5    		 N-(8-aminopyren-1-yl)-2'-deoxy-5'-O-(trihydroxy-lambda~5~-phosphanyl)guanosine
    3077
    2JW
    ZINC000098208185    		 1 C17 H18 N3 O10 P InChI=1S/C17H18N3O10P/c1-
    9-7-19(16(22)18-15(9)21)1
    4-6-12-13(29-14)8-28-17(3
    0-12,31(25,26)27)10-2-4-1
    1(5-3-10)20(23)24/h2-5,7,
    12-14H,6,8H2,1H3,(H,18,21
    ,22)(H2,25,26,27)/t12-,13
    -,14-,17-/m1/s1;
    BODNGCHFOUEZME-VMUDFCTBSA-N    		 CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccc(
    cc4)[N+]([O-])=O)[P](O)(O)=O)C(=O)NC1=O;
    CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O
    2)CO[C@@](O3)(c4ccc(cc4)[N+](=O)[O-])P(=
    O)(O)O; [O-][N+](=O)c1ccc(cc1)C3(OCC4OC(
    N2C=C(C(=O)NC2=O)C)CC4O3)P(=O)(O)O; CC1=
    CN(C(=O)NC1=O)C2CC3C(O2)COC(O3)(c4ccc(cc
    4)[N+](=O)[O-])P(=O)(O)O; CC1=CN([C@H]2C
    [C@H]3O[C@](OC[C@H]3O2)(c4ccc(cc4)[N+]([
    O-])=O)[P](O)(O)=O)C(=O)NC1=O    		 1-{2-deoxy-3,5-O-[(4-nitrophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
    3078
    2JX
    ZINC000013556312    		 6 C10 H9 N3 O2 S InChI=1S/C10H9N3O2S/c16-1
    0-11-9(12-13-10)8-5-14-6-
    3-1-2-4-7(6)15-8/h1-4,8H,
    5H2,(H2,11,12,13,16)/t8-/
    m0/s1;
    WDUGNJIRKJHDNF-QMMMGPOBSA-N    		 S=C1NN=C(N1)[C@@H]2COc3ccccc3O2; S=C1NN=
    C(N1)[CH]2COc3ccccc3O2; c1ccc2c(c1)OC[C@
    H](O2)C3=NNC(=S)N3; S=C1NN=C(N1)C2Oc3ccc
    cc3OC2; c1ccc2c(c1)OCC(O2)C3=NNC(=S)N3    		 5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
    3079
    2JY
    ZINC000000373418    		 1 C12 H8 Cl2 O4 InChI=1S/C12H8Cl2O4/c13-8
    -2-1-3-9(11(8)14)17-6-7-4
    -5-10(18-7)12(15)16/h1-5H
    ,6H2,(H,15,16);
    DGUXQMFHNWGUES-UHFFFAOYSA-N    		 OC(=O)c1oc(COc2cccc(Cl)c2Cl)cc1; c1cc(c(
    c(c1)Cl)Cl)OCc2ccc(o2)C(=O)O; O=C(O)c1oc
    (cc1)COc2c(Cl)c(Cl)ccc2    		 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid
    3080
    2JZ
    CHEMBL1213151
    ZINC000039286897    		 1 C28 H26 F N7 O2 InChI=1S/C28H26FN7O2/c1-3
    7-24-12-10-21(17-25(24)38
    -2)33-28-35-26(31-15-13-1
    8-6-3-4-8-22(18)29)34-27(
    36-28)32-20-9-11-23-19(16
    -20)7-5-14-30-23/h3-12,14
    ,16-17H,13,15H2,1-2H3,(H3
    ,31,32,33,34,35,36);
    FLCQZZIDGSESAD-UHFFFAOYSA-N    		 COc1ccc(Nc2nc(NCCc3ccccc3F)nc(Nc4ccc5ncc
    cc5c4)n2)cc1OC; Fc1ccccc1CCNc2nc(nc(n2)N
    c3ccc(OC)c(OC)c3)Nc5cc4cccnc4cc5; COc1cc
    c(cc1OC)Nc2nc(nc(n2)Nc3ccc4c(c3)cccn4)NC
    Cc5ccccc5F    		 N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine
    3081
    2K0
    CHEMBL3596912
    ZINC000098208186    		 2 C23 H22 Cl N5 O2 InChI=1S/C23H22ClN5O2/c24
    -21-2-1-14(13-30)7-19(21)
    22(31)20-11-27-23-18(20)8
    -15(9-26-23)16-10-28-29(1
    2-16)17-3-5-25-6-4-17/h1-
    2,7-12,17,25,30H,3-6,13H2
    ,(H,26,27);
    RHZPBNHUNKAZOC-UHFFFAOYSA-N    		 Clc1ccc(cc1C(=O)c5c4cc(c2cn(nc2)C3CCNCC3
    )cnc4nc5)CO; c1cc(c(cc1CO)C(=O)c2c[nH]c3
    c2cc(cn3)c4cnn(c4)C5CCNCC5)Cl; OCc1ccc(C
    l)c(c1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C
    5CCNCC5    		 [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone
    3082
    2K1
    CHEMBL3183624
    ZINC000000062699    		 1 C6 H6 O3 InChI=1S/C6H6O3/c1-4-2-3-
    5(9-4)6(7)8/h2-3H,1H3,(H,
    7,8);
    OVOCLWJUABOAPL-UHFFFAOYSA-N    		 O=C(O)c1oc(cc1)C; Cc1ccc(o1)C(=O)O; Cc1o
    c(cc1)C(O)=O    		 5-methylfuran-2-carboxylic acid
    3083
    2K2
    CHEMBL608533
    DB06595
    ZINC000100013130    		 4 C35 H30 N4 O4 InChI=1S/C35H30N4O4/c1-35
    -32(42-3)25(37(2)34(41)19
    -11-5-4-6-12-19)17-26(43-
    35)38-23-15-9-7-13-20(23)
    28-29-22(18-36-33(29)40)2
    7-21-14-8-10-16-24(21)39(
    35)31(27)30(28)38/h4-16,2
    5-26,32H,17-18H2,1-3H3,(H
    ,36,40)/t25-,26-,32-,35+/
    m1/s1;
    BMGQWWVMWDBQGC-IIFHNQTCSA-N    		 O=C(c1ccccc1)N(C9C(OC)C8(OC(n6c5c3n8c2cc
    ccc2c3c4c(C(=O)NC4)c5c7ccccc67)C9)C)C; C
    [C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4cccc
    c4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)N(C)C(=
    O)c9ccccc9)OC; CO[C@@H]1[C@@H](C[C@H]2O[
    C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8
    n2c7c35)N(C)C(=O)c9ccccc9; CC12C(C(CC(O1
    )n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC
    8)N(C)C(=O)c9ccccc9)OC; CO[CH]1[CH](C[CH
    ]2O[C]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccc
    cc8n2c7c35)N(C)C(=O)c9ccccc9    		 PKC412;
    N-[(5S,6R,7R,9R)-6-methoxy-5-methyl-14-oxo-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonon a[1,2,3,4-jkl]cyclopenta[e]-as-indacen-7-yl]-N-methylbenzamide
    3084
    2K3    		 2 C7 H12 O3 InChI=1S/C7H12O3/c1-5(2)3
    -6(8)4-7(9)10/h5H,3-4H2,1
    -2H3,(H,9,10);
    LGKQVMSGOUJVCB-UHFFFAOYSA-N    		 CC(C)CC(=O)CC(O)=O; CC(C)CC(=O)CC(=O)O;
    O=C(CC(C)C)CC(=O)O    		 3-OXO-5-METHYLHEXANOIC ACID
    3085
    2K4
    ZINC000006093719    		 1 C7 H6 N2 O InChI=1S/C7H6N2O/c10-6-2-
    1-5-4-8-9-7(5)3-6/h1-4,10
    H,(H,8,9);
    NUYZVDBIVNOTSC-UHFFFAOYSA-N    		 c1cc2cn[nH]c2cc1O; Oc1ccc2cn[nH]c2c1; n2
    cc1ccc(O)cc1n2    		 1H-INDAZOL-6-OL
    3086
    2K5
    CHEMBL2088096
    ZINC000084731785    		 2 C22 H25 N7 O3 InChI=1S/C22H25N7O3/c1-14
    -8-19(32-29-14)13-24-22-2
    3-7-6-20(26-22)25-21-11-1
    6(27-28-21)5-4-15-9-17(30
    -2)12-18(10-15)31-3/h6-12
    H,4-5,13H2,1-3H3,(H3,23,2
    4,25,26,27,28);
    AQHXGQTWGFVXTB-UHFFFAOYSA-N    		 COc1cc(CCc2[nH]nc(Nc3ccnc(NCc4onc(C)c4)n
    3)c2)cc(OC)c1; Cc1cc(on1)CNc2nccc(n2)Nc3
    cc([nH]n3)CCc4cc(cc(c4)OC)OC; O(c1cc(cc(
    OC)c1)CCc2cc(nn2)Nc3nc(ncc3)NCc4onc(c4)C
    )C    		 N~4~-{5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
    3087
    2K6
    ZINC000263621113    		 1 C13 H15 N O2 InChI=1S/C13H15NO2/c1-10(
    15)9-12(7-8-14)11-3-5-13(
    16-2)6-4-11/h3-6,12H,7,9H
    2,1-2H3/t12-/m1/s1;
    UZVHUQSCXULJKG-GFCCVEGCSA-N    		 COc1ccc(cc1)[C@H](CC#N)CC(C)=O; O=C(C)CC
    (c1ccc(OC)cc1)CC#N; CC(=O)C[C@@H](CC#N)c
    1ccc(cc1)OC; COc1ccc(cc1)[CH](CC#N)CC(C)
    =O; CC(=O)CC(CC#N)c1ccc(cc1)OC    		 (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile
    3088
    2K7
    CHEMBL3109570
    ZINC000095921114    		 2 C22 H25 N7 O3 InChI=1S/C22H25N7O3/c1-14
    -10-17(32-29-14)13-24-22-
    23-9-8-20(26-22)25-21-12-
    16(27-28-21)6-4-15-5-7-18
    (30-2)19(11-15)31-3/h5,7-
    12H,4,6,13H2,1-3H3,(H3,23
    ,24,25,26,27,28);
    YLSKPWFLSHNDEO-UHFFFAOYSA-N    		 O(c1ccc(cc1OC)CCc2nnc(c2)Nc3nc(ncc3)NCc4
    onc(c4)C)C; Cc1cc(on1)CNc2nccc(n2)Nc3cc(
    n[nH]3)CCc4ccc(c(c4)OC)OC; COc1ccc(CCc2c
    c([nH]n2)Nc3ccnc(NCc4onc(C)c4)n3)cc1OC    		 N~4~-{3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
    3089
    2K8
    ZINC000062238705    		 18 C7 H9 N5 O3 InChI=1S/C7H9N5O3/c8-7-11
    -4-3(5(13)12-7)10-2(1-9-4
    )6(14)15/h2,10H,1H2,(H,14
    ,15)(H4,8,9,11,12,13)/t2-
    /m1/s1;
    QSIYONWVWDSRRO-UWTATZPHSA-N    		 O=C(O)C2NC1=C(N=C(N)NC1=O)NC2; C1[C@@H](
    NC2=C(N1)N=C(NC2=O)N)C(=O)O; NC1=NC2=C(N
    [C@H](CN2)C(O)=O)C(=O)N1; C1C(NC2=C(N1)N
    =C(NC2=O)N)C(=O)O; NC1=NC2=C(N[CH](CN2)C
    (O)=O)C(=O)N1    		 (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carboxylic acid;
    6-carboxy-5,6,7,8-tetrahydropterin
    3090
    2K9
    ZINC000230506472    		 24 C19 H11 N3 O InChI=1S/C19H11N3O/c23-19
    -18-20-9-10-22(18)16-11-1
    5-13(12-5-2-1-3-6-12)7-4-
    8-14(15)17(16)21-19/h1-11
    H;
    SFZNDQGUHVYHPD-UHFFFAOYSA-N    		 O=C1N=C2C(=Cc3c(cccc23)c4ccccc4)n5ccnc15
    ; O=C4N=C2C(=Cc3c(c1ccccc1)cccc23)n5ccnc
    45; c1ccc(cc1)c2cccc3c2C=C4C3=NC(=O)c5n4
    ccn5    		 9-phenyl-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one
    3091
    2KA
    ZINC000045800802    		 2 C7 H6 N4 O3 InChI=1S/C7H6N4O3/c8-7-10
    -4-3(5(12)11-7)2(1-9-4)6(
    13)14/h1H,(H,13,14)(H4,8,
    9,10,11,12);
    XIUIRSLBMMTDSK-UHFFFAOYSA-N    		 NC1=Nc2[nH]cc(C(O)=O)c2C(=O)N1; O=C(O)c1
    cnc2N=C(N)NC(=O)c12; c1c(c2c([nH]1)N=C(N
    C2=O)N)C(=O)O    		 2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
    3092
    2KB
    ZINC000230838236    		 1 C31 H49 N O4 InChI=1S/C31H49NO4/c1-21(
    10-8-16-30(3,4)35)25-14-1
    5-26-23(11-9-17-31(25,26)
    5)12-13-24-20-27(33)29(28
    (34)22(24)2)36-19-7-6-18-
    32/h12-13,21,25-29,33-35H
    ,2,6-11,14-17,19-20H2,1,3
    -5H3/b23-12+,24-13-/t21-,
    25-,26+,27-,28-,29+,31-/m
    1/s1;
    KQWXEWOYVIUCOD-IBOBMRDDSA-N    		 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12
    C)=CC=C3C[CH](O)[CH](OCCCC#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)OCCCC#N)O)C; CC(CCCC(C)(C)O)C1CCC
    2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCC#N)O)C
    ; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CC
    C[C@]12C)=C\C=C3\C[C@@H](O)[C@H](OCCCC#N
    )[C@H](O)C3=C; N#CCCCOC3C(O)C(\C(=C/C=C1
    \CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C    		 4-{[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}butanenitrile
    3093
    2KC
    CHEMBL5193906
    ZINC000098208187    		 1 C19 H23 Br N6 O InChI=1S/C19H23BrN6O/c1-1
    9(21)3-6-25(7-4-19)11-13-
    2-5-26-17(13)18(22-12-23-
    26)24-15-8-14(20)9-16(27)
    10-15/h2,5,8-10,12,27H,3-
    4,6-7,11,21H2,1H3,(H,22,2
    3,24);
    DBMRETDBROLHGL-UHFFFAOYSA-N    		 CC1(N)CCN(CC1)Cc2ccn3ncnc(Nc4cc(O)cc(Br)
    c4)c23; Brc1cc(cc(O)c1)Nc2ncnn3ccc(c23)C
    N4CCC(N)(C)CC4; CC1(CCN(CC1)Cc2ccn3c2c(n
    cn3)Nc4cc(cc(c4)Br)O)N    		 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol
    3094
    2KD
    CHEMBL3099755
    ZINC000034948597    		 1 C27 H21 Cl N2 O6 InChI=1S/C27H21ClN2O6/c1-
    36-27(35)24(11-15-5-8-19(
    31)9-6-15)30-25(32)23-14-
    21(26(33)34)20-13-17(7-10
    -22(20)29-23)16-3-2-4-18(
    28)12-16/h2-10,12-14,24,3
    1H,11H2,1H3,(H,30,32)(H,3
    3,34)/t24-/m0/s1;
    LTZGVONWBPMCBP-DEOSSOPVSA-N    		 COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)c2cc(c3c
    c(ccc3n2)c4cccc(c4)Cl)C(=O)O; COC(=O)[C@
    H](Cc1ccc(O)cc1)NC(=O)c2cc(C(O)=O)c3cc(c
    cc3n2)c4cccc(Cl)c4; COC(=O)C(Cc1ccc(cc1)
    O)NC(=O)c2cc(c3cc(ccc3n2)c4cccc(c4)Cl)C(
    =O)O; COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)c2c
    c(C(O)=O)c3cc(ccc3n2)c4cccc(Cl)c4; O=C(O
    C)C(NC(=O)c1nc2ccc(cc2c(c1)C(=O)O)c3cccc
    (Cl)c3)Cc4ccc(O)cc4    		 6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
    3095
    2KE
    ZINC000059374570    		 1 C29 H33 N5 O5 S InChI=1S/C29H33N5O5S/c1-4
    -38-26-16-21(8-11-25(26)3
    9-18(2)3)27(34-22-9-10-24
    -20(15-22)12-13-32-28(24)
    30)29(35)33-17-19-6-5-7-2
    3(14-19)40(31,36)37/h5-16
    ,18,27,34H,4,17H2,1-3H3,(
    H2,30,32)(H,33,35)(H2,31,
    36,37)/t27-/m1/s1;
    SPHDBMSKHYVTNQ-HHHXNRCGSA-N    		 CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)ncc
    c3c2)C(=O)NCc4cccc(c4)[S](N)(=O)=O; CCOc
    1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C
    (=O)NCc4cccc(c4)[S](N)(=O)=O; O=S(=O)(N)
    c1cccc(c1)CNC(=O)C(c2ccc(OC(C)C)c(OCC)c2
    )Nc4cc3ccnc(c3cc4)N; CCOc1cc(ccc1OC(C)C)
    C(C(=O)NCc2cccc(c2)S(=O)(=O)N)Nc3ccc4c(c
    3)ccnc4N; CCOc1cc(ccc1OC(C)C)[C@H](C(=O)
    NCc2cccc(c2)S(=O)(=O)N)Nc3ccc4c(c3)ccnc4
    N    		 (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide
    3096
    2KF
    ZINC000098208188    		 1 C32 H38 N4 O5 S InChI=1S/C32H38N4O5S/c1-6
    -40-28-18-23(11-14-27(28)
    41-20(2)3)30(36-25-12-13-
    26-22(17-25)15-16-34-31(2
    6)33)32(37)35-19-24-9-7-8
    -10-29(24)42(38,39)21(4)5
    /h7-18,20-21,30,36H,6,19H
    2,1-5H3,(H2,33,34)(H,35,3
    7)/t30-/m1/s1;
    QHJUWQXHNUKLAP-SSEXGKCCSA-N    		 CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3
    c2)C(=O)NCc4ccccc4[S](=O)(=O)C(C)C; CCOc
    1cc(ccc1OC(C)C)C(C(=O)NCc2ccccc2S(=O)(=O
    )C(C)C)Nc3ccc4c(c3)ccnc4N; CCOc1cc(ccc1O
    C(C)C)[C@H](C(=O)NCc2ccccc2S(=O)(=O)C(C)
    C)Nc3ccc4c(c3)ccnc4N; O=S(=O)(c1ccccc1CN
    C(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(
    c3cc4)N)C(C)C; CCOc1cc(ccc1OC(C)C)[C@@H]
    (Nc2ccc3c(N)nccc3c2)C(=O)NCc4ccccc4[S](=
    O)(=O)C(C)C    		 (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide
    3097
    2KG
    ZINC000098208189    		 4 C19 H21 N O4 S InChI=1S/C19H21NO4S/c1-19
    (2)17(15-10-5-6-11-16(15)
    24-3)20(18(19)21)13-8-7-9
    -14(12-13)25(4,22)23/h5-1
    2,17H,1-4H3/t17-/m0/s1;
    JTEHJTAGXBHCOJ-KRWDZBQOSA-N    		 COc1ccccc1[CH]2N(c3cccc(c3)[S](C)(=O)=O)
    C(=O)C2(C)C; O=S(=O)(c1cccc(c1)N3C(=O)C(
    C3c2ccccc2OC)(C)C)C; CC1([C@@H](N(C1=O)c
    2cccc(c2)S(=O)(=O)C)c3ccccc3OC)C; COc1cc
    ccc1[C@@H]2N(c3cccc(c3)[S](C)(=O)=O)C(=O
    )C2(C)C; CC1(C(N(C1=O)c2cccc(c2)S(=O)(=O
    )C)c3ccccc3OC)C    		 (4S)-4-(2-methoxyphenyl)-3,3-dimethyl-1-[3-(methylsulfonyl)phenyl]azetidin-2-one
    3098
    2KH
    ZINC000098208190    		 33 C9 H16 N3 O14 P3 InChI=1S/C9H16N3O14P3/c13
    -5-1-2-12(9(16)10-5)8-7(1
    5)6(14)4(25-8)3-24-27(17,
    18)11-28(19,20)26-29(21,2
    2)23/h1-2,4,6-8,14-15H,3H
    2,(H,10,13,16)(H2,21,22,2
    3)(H3,11,17,18,19,20)/t4-
    ,6-,7-,8-/m1/s1;
    OZIBFYOFLVBDIY-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O;
    O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=
    O)NC(=O)C=C1)C(O)C2O; O[CH]1[CH](O)[CH](
    O[CH]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=
    O)N2C=CC(=O)NC2=O; O[C@H]1[C@@H](O)[C@@H
    ](O[C@@H]1CO[P](O)(=O)N[P](O)(=O)O[P](O)
    (O)=O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)
    C2C(C(C(O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O
    )O)O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine
    3099
    2KJ
    ZINC000095920513    		 2 C8 H18 N4 O3 InChI=1S/C8H18N4O3/c1-2-1
    5-12-8(10)11-5-3-4-6(9)7(
    13)14/h6H,2-5,9H2,1H3,(H,
    13,14)(H3,10,11,12)/t6-/m
    0/s1;
    RVVPNRVWAPOQMA-LURJTMIESA-N    		 CCONC(=N)NCCCC(C(=O)O)N; CCONC(=N)NCCC[C
    H](N)C(O)=O; [H]/N=C(\NCCC[C@@H](C(=O)O)
    N)/NOCC; CCONC(=N)NCCC[C@H](N)C(O)=O; O=
    C(O)C(N)CCCNC(=[N@H])NOCC    		 N~5~-(N-ethoxycarbamimidoyl)-L-ornithine
    3100
    2KK
    ZINC000263620990    		 0 C13 H17 F N2 O3 InChI=1S/C13H17FN2O3/c14-
    10-6-4-9(5-7-10)12(17)16-
    8-2-1-3-11(15)13(18)19/h4
    -7,11H,1-3,8,15H2,(H,16,1
    7)(H,18,19)/t11-/m0/s1;
    RSCKZMFXHUZXTO-NSHDSACASA-N    		 N[CH](CCCCNC(=O)c1ccc(F)cc1)C(O)=O; c1cc
    (ccc1C(=O)NCCCCC(C(=O)O)N)F; N[C@@H](CCC
    CNC(=O)c1ccc(F)cc1)C(O)=O; O=C(c1ccc(F)c
    c1)NCCCCC(C(=O)O)N; c1cc(ccc1C(=O)NCCCC[
    C@@H](C(=O)O)N)F    		 N~6~-(4-fluorobenzoyl)-L-lysine
    3101
    2KL
    CHEMBL563327
    DB06969
    ZINC000036966109    		 1 C21 H23 Cl2 N5 O2 S InChI=1S/C21H23Cl2N5O2S/c
    1-2-25-19(29)17-10-13-18(
    26-21(24)27-20(13)31-17)1
    2-9-16(15(23)11-14(12)22)
    30-8-7-28-5-3-4-6-28/h9-1
    1H,2-8H2,1H3,(H,25,29)(H2
    ,24,26,27);
    WJUNQSYQHHIVFX-UHFFFAOYSA-N    		 Clc4c(OCCN1CCCC1)cc(c2nc(nc3sc(cc23)C(=O
    )NCC)N)c(Cl)c4; CCNC(=O)c1sc2nc(N)nc(c3c
    c(OCCN4CCCC4)c(Cl)cc3Cl)c2c1; CCNC(=O)c1
    cc2c(nc(nc2s1)N)c3cc(c(cc3Cl)Cl)OCCN4CCC
    C4    		 2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
    3102
    2KM    		 2 C6 H15 O15 P3 InChI=1S/C6H15O15P3/c7-1-
    2(8)5(20-23(13,14)15)6(21
    -24(16,17)18)3(9)4(1)19-2
    2(10,11)12/h1-9H,(H2,10,1
    1,12)(H2,13,14,15)(H2,16,
    17,18)/t1-,2-,3+,4-,5-,6-
    /m1/s1;
    MMWCIQZXVOZEGG-UOTPTPDRSA-N    		 O[C@@H]1[C@@H](O)[C@@H](O[P](O)(O)=O)[C@
    H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(
    O)=O; C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O
    )O)OP(=O)(O)O)O)O; O[CH]1[CH](O)[CH](O[P
    ](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1
    O[P](O)(O)=O; [C@H]1([C@H]([C@H]([C@@H](
    [C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(
    =O)(O)O)O)O    		 L-chiro-inositol 2,3,5-trisphosphate;
    [(1R,2R,3R,4R,5S,6R)-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate
    3103
    2KN
    ZINC000013376127    		 0 C15 H21 N3 O3 InChI=1S/C15H21N3O3/c1-4-
    16-13(19)10-7-11(14(20)17
    -5-2)9-12(8-10)15(21)18-6
    -3/h7-9H,4-6H2,1-3H3,(H,1
    6,19)(H,17,20)(H,18,21);
    OHEQFYRYAKNXEC-UHFFFAOYSA-N    		 O=C(NCC)c1cc(cc(C(=O)NCC)c1)C(=O)NCC; CC
    NC(=O)c1cc(cc(c1)C(=O)NCC)C(=O)NCC    		 N,N',N''-triethylbenzene-1,3,5-tricarboxamide
    3104
    2KO
    ZINC000150340232    		 4 C45 H61 N5 O12 InChI=1S/C45H61N5O12/c1-5
    -48(6-2)31-13-15-35-37(25
    -31)61-38-26-32(49(7-3)8-
    4)14-16-36(38)40(35)33-11
    -9-10-12-34(33)44(55)59-2
    4-23-58-22-21-57-20-19-56
    -18-17-50-27-30(46-47-50)
    29-60-45-43(54)42(53)41(5
    2)39(28-51)62-45/h9-16,25
    -27,39-43,45,51-54H,5-8,1
    7-24,28-29H2,1-4H3/t39-,4
    1-,42+,43+,45+/m1/s1;
    NMXJNHVQXYBXDU-ZOLSBRMLSA-N    		 CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(
    =O)OCCOCCOCCOCCn5cc(nn5)COC6C(C(C(C(O6)C
    O)O)O)O)N(CC)CC; O=C(OCCOCCOCCOCCn1nnc(c
    1)COC2OC(C(O)C(O)C2O)CO)c3ccccc3C5c6ccc(
    N(CC)CC)cc6Oc4cc(N(CC)CC)ccc45; CCN(CC)c
    1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOC
    COCCOCCn5cc(nn5)CO[C@@H]6[C@H]([C@H]([C@
    @H]([C@H](O6)CO)O)O)O)N(CC)CC; CCN(CC)c1
    ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=
    O)OCCOCCOCCOCCn5cc(CO[CH]6O[CH](CO)[CH](
    O)[CH](O)[CH]6O)nn5; CCN(CC)c1ccc2C(c3cc
    c(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOC
    COCCn5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@@H]6O)nn5    		 2-{2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
    3105
    2KP
    ZINC000263621158    		 0 C13 H17 Br N2 O3 InChI=1S/C13H17BrN2O3/c14
    -10-6-4-9(5-7-10)12(17)16
    -8-2-1-3-11(15)13(18)19/h
    4-7,11H,1-3,8,15H2,(H,16,
    17)(H,18,19)/t11-/m0/s1;
    VZGABVAOPKKDKB-NSHDSACASA-N    		 c1cc(ccc1C(=O)NCCCCC(C(=O)O)N)Br; O=C(c1
    ccc(Br)cc1)NCCCCC(C(=O)O)N; N[C@@H](CCCC
    NC(=O)c1ccc(Br)cc1)C(O)=O; c1cc(ccc1C(=O
    )NCCCC[C@@H](C(=O)O)N)Br; N[CH](CCCCNC(=
    O)c1ccc(Br)cc1)C(O)=O    		 N~6~-(4-bromobenzoyl)-L-lysine
    3106
    2KQ
    ZINC000208032889    		 1 C25 H42 N7 O19 P3 S InChI=1S/C25H42N7O19P3S/c
    1-24(2,19(37)22(38)28-5-4
    -14(33)27-6-7-55-25(3,39)
    8-15(34)35)10-48-54(45,46
    )51-53(43,44)47-9-13-18(5
    0-52(40,41)42)17(36)23(49
    -13)32-12-31-16-20(26)29-
    11-30-21(16)32/h11-13,17-
    19,23,36-37,39H,4-10H2,1-
    3H3,(H,27,33)(H,28,38)(H,
    34,35)(H,43,44)(H,45,46)(
    H2,26,29,30)(H2,40,41,42)
    /t13-,17-,18-,19+,23-,25+
    /m1/s1;
    FIZPFHAKAOWUQH-RCVSXOLZSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC(C)(CC(=O)O)O)O; CC(C)(CO[P](O)(=O
    )O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P
    ](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)N
    CCC(=O)NCCS[C](C)(O)CC(O)=O; CC(C)(CO[P]
    (O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O
    )[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C
    @@H](O)C(=O)NCCC(=O)NCCS[C@](C)(O)CC(O)=
    O; O=C(O)CC(O)(SCCNC(=O)CCNC(=O)C(O)C(C)
    (C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)C(O)C3OP(=O)(O)O)C; C[C@](CC(=O)O)
    (O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O
    )(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H]
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O    		 (3S)-3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxidanyl-butanoic acid
    3107
    2KR
    CHEMBL3287662
    ZINC000098208191    		 2 C19 H17 N5 O InChI=1S/C19H17N5O/c1-13-
    5-10-17(21-12-13)22-14-6-
    8-15(9-7-14)24-18-16(4-3-
    11-20-18)23-19(24)25-2/h3
    -12H,1-2H3,(H,21,22);
    ZAIBUTICQXDSIC-UHFFFAOYSA-N    		 Cc1ccc(nc1)Nc2ccc(cc2)n3c4c(cccn4)nc3OC;
    COc1nc2cccnc2n1c3ccc(Nc4ccc(C)cn4)cc3;
    n1cccc2nc(OC)n(c12)c4ccc(Nc3ncc(cc3)C)cc
    4    		 N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine
    3108
    2KS
    CHEMBL3112961    		 2 C22 H27 N O InChI=1S/C22H27NO/c23-18-
    22(20-11-5-2-6-12-20)15-1
    3-21(14-16-22)24-17-7-10-
    19-8-3-1-4-9-19/h1-12,21H
    ,13-18,23H2/b10-7+/t21-,2
    2-;
    JACSEOHFDRDIAI-VKAAWDBRSA-N    		 O(C/C=C/c1ccccc1)C3CCC(c2ccccc2)(CC3)CN;
    NC[C]1(CC[CH](CC1)OCC=Cc2ccccc2)c3ccccc
    3; NC[C@@]1(CC[C@@H](CC1)OC/C=C/c2ccccc2
    )c3ccccc3; c1ccc(cc1)C=CCOC2CCC(CC2)(CN)
    c3ccccc3; c1ccc(cc1)/C=C/COC2CCC(CC2)(CN
    )c3ccccc3    		 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine
    3109
    2KT
    CHEMBL171246
    DB04553
    ZINC000001532540    		 26 C4 H6 O3 InChI=1S/C4H6O3/c1-2-3(5)
    4(6)7/h2H2,1H3,(H,6,7);
    TYEYBOSBBBHJIV-UHFFFAOYSA-N    		 CCC(=O)C(O)=O; O=C(C(=O)O)CC; CCC(=O)C(=
    O)O    		 2-KETOBUTYRIC ACID;
    2-OXOBUTANOIC ACID
    3110
    2KU
    CHEMBL1488445
    ZINC000002719608    		 1 C9 H13 N5 O InChI=1S/C9H13N5O/c1-15-4
    -2-3-10-8-7-9(12-5-11-7)1
    4-6-13-8/h5-6H,2-4H2,1H3,
    (H2,10,11,12,13,14);
    BUGJFSHIPBSLKT-UHFFFAOYSA-N    		 n2c1c(ncn1)c(nc2)NCCCOC; COCCCNc1c2c([nH
    ]cn2)ncn1; COCCCNc1ncnc2[nH]cnc12    		 N-(3-METHOXYPROPYL)-9H-PURIN-6-AMINE
    3111
    2KV
    CHEMBL3112966    		 2 C18 H25 Cl N2 O InChI=1S/C18H25ClN2O/c19-
    15-5-3-4-14(12-15)18(13-2
    0)9-7-16(8-10-18)21-11-2-
    1-6-17(21)22/h3-5,12,16H,
    1-2,6-11,13,20H2/t16-,18-;
    HPAJLBAQCKXNNT-SAABIXHNSA-N    		 NC[C]1(CC[CH](CC1)N2CCCCC2=O)c3cccc(Cl)c
    3; c1cc(cc(c1)Cl)C2(CCC(CC2)N3CCCCC3=O)C
    N; Clc1cccc(c1)C3(CCC(N2C(=O)CCCC2)CC3)C
    N; NC[C@@]1(CC[C@@H](CC1)N2CCCCC2=O)c3cc
    cc(Cl)c3    		 1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-2-one
    3112
    2KW
    CHEMBL2364608
    DB12301
    ZINC000072317283    		 3 C17 H11 Cl F3 N5 O3 InChI=1S/C17H11ClF3N5O3/c
    1-25-13(23-24-16(25)28)8-
    26-3-2-12(17(19,20)21)14(
    15(26)27)29-11-5-9(7-22)4
    -10(18)6-11/h2-6H,8H2,1H3
    ,(H,24,28);
    ZIAOVIPSKUPPQW-UHFFFAOYSA-N    		 CN1C(=O)NN=C1CN2C=CC(=C(Oc3cc(Cl)cc(c3)C
    #N)C2=O)C(F)(F)F; FC(F)(F)C2=C(Oc1cc(C#N
    )cc(Cl)c1)C(=O)N(C=C2)CC3=NNC(=O)N3C; CN
    1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)C
    l)C#N)C(F)(F)F    		 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile;
    Doravirine
    3113
    2KX    		 0 C20 H25 N O4 InChI=1S/C20H25NO4/c22-18
    -13-15-8-4-5-10-16(15)21-
    17(18)11-3-1-2-7-14-9-6-1
    2-19(14)25-20(23)24/h4-5,
    8,10,13-14,19,22H,1-3,6-7
    ,9,11-12H2,(H,23,24)/t14-
    ,19-/m1/s1;
    AQEOOTCHYSSJGU-AUUYWEPGSA-N    		 O=C(O)OC1CCCC1CCCCCc2nc3ccccc3cc2O; c1cc
    c2c(c1)cc(c(n2)CCCCCC3CCCC3OC(=O)O)O; OC
    (=O)O[C@@H]1CCC[C@H]1CCCCCc2nc3ccccc3cc2
    O; c1ccc2c(c1)cc(c(n2)CCCCC[C@@H]3CCC[C@
    H]3OC(=O)O)O; OC(=O)O[CH]1CCC[CH]1CCCCCc
    2nc3ccccc3cc2O    		 (1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate
    3114
    2KY
    ZINC000002042759    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c8-6(7(
    9)10)5-3-1-2-4-5/h5-6H,1-
    4,8H2,(H,9,10)/t6-/m0/s1;
    XBPKRVHTESHFAA-LURJTMIESA-N    		 O=C(O)C(N)C1CCCC1; C1CCC(C1)[C@@H](C(=O)
    O)N; N[C@@H](C1CCCC1)C(O)=O; C1CCC(C1)C(
    C(=O)O)N; N[CH](C1CCCC1)C(O)=O    		 (2S)-amino(cyclopentyl)ethanoic acid
    3115
    2KZ
    ZINC000167586219    		 3 C4 H5 N O4 InChI=1S/C4H5NO4/c5-2(4(8
    )9)1-3(6)7/h1H,5H2,(H,6,7
    )(H,8,9)/b2-1+;
    ABZHGLSYGDUSDL-OWOJBTEDSA-N    		 N/C(=C/C(O)=O)C(O)=O; O=C(O)\C=C(\N)C(=O
    )O; C(=C(\C(=O)O)/N)\C(=O)O; C(=C(C(=O)O
    )N)C(=O)O; NC(=CC(O)=O)C(O)=O    		 2-amino maleic acid;
    (2E)-2-aminobut-2-enedioic acid
    3116
    2L0
    ZINC000098208194    		 3 C29 H49 N3 O6 InChI=1S/C29H49N3O6/c1-18
    (2)13-23(26(34)21(7)16-33
    )30-27(35)24(14-19(3)4)31
    -28(36)25(15-20(5)6)32-29
    (37)38-17-22-11-9-8-10-12
    -22/h8-12,18-21,23-26,33-
    34H,13-17H2,1-7H3,(H,30,3
    5)(H,31,36)(H,32,37)/t21-
    ,23+,24+,25+,26+/m1/s1;
    BQCZUBTUMXOONX-KAPZOZIZSA-N    		 CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](
    CC(C)C)NC(=O)OCc1ccccc1)[CH](O)[CH](C)CO
    ; CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[
    C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)[C
    @H](C)CO; O=C(NC(CC(C)C)C(O)C(C)CO)C(NC(
    =O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C; CC(
    C)CC(C(C(C)CO)O)NC(=O)C(CC(C)C)NC(=O)C(C
    C(C)C)NC(=O)OCc1ccccc1; C[C@H](CO)[C@@H]
    ([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[
    C@H](CC(C)C)NC(=O)OCc1ccccc1)O    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-leucinamide;
    PHQ-LEU-LEU-LEU-EPOXYKETONE, bound form
    3117
    2L1
    CHEMBL3237626
    ZINC000000216852    		 4 C14 H17 N3 InChI=1S/C14H17N3/c1-11-1
    4(16-10-15-11)9-17-7-6-12
    -4-2-3-5-13(12)8-17/h2-5,
    10H,6-9H2,1H3,(H,15,16);
    YMDNLKUYUOOVMM-UHFFFAOYSA-N    		 Cc1nc[nH]c1CN2CCc3ccccc3C2; Cc1c([nH]cn1
    )CN2CCc3ccccc3C2; n1c(c(nc1)CN3Cc2c(cccc
    2)CC3)C    		 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
    3118
    2L2
    CHEMBL3237627    		 1 C14 H18 N4 InChI=1S/C14H18N4/c1-10-1
    4(17-9-16-10)8-18-6-5-11-
    3-2-4-13(15)12(11)7-18/h2
    -4,9H,5-8,15H2,1H3,(H,16,
    17);
    IMWCZDDKZOUUNI-UHFFFAOYSA-N    		 Cc1nc[nH]c1CN2CCc3cccc(N)c3C2; Cc1c([nH]
    cn1)CN2CCc3cccc(c3C2)N; n1c(c(nc1)CN3Cc2
    c(cccc2N)CC3)C    		 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
    3119
    2L3
    ZINC000001999508    		 2 C11 H10 O5 S InChI=1S/C11H10O5S/c1-11(
    17(14,15)16)6-9(12)7-4-2-
    3-5-8(7)10(11)13/h2-5H,6H
    2,1H3,(H,14,15,16)/t11-/m
    1/s1;
    WIXFIQKTHUVFDI-LLVKDONJSA-N    		 O=S(=O)(O)C2(C(=O)c1c(cccc1)C(=O)C2)C; C
    C1(CC(=O)c2ccccc2C1=O)S(=O)(=O)O; C[C@]1
    (CC(=O)c2ccccc2C1=O)S(=O)(=O)O; C[C@]1(C
    C(=O)c2ccccc2C1=O)[S](O)(=O)=O; C[C]1(CC
    (=O)c2ccccc2C1=O)[S](O)(=O)=O    		 (2R)-2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid;
    menadione bisulfite
    3120
    2L4
    ZINC000097654292    		 2 C11 H16 N4 O7 InChI=1S/C11H16N4O7/c16-2
    -1-12-7-9(14-11(22)15-10(
    7)21)13-3-5(18)8(20)6(19)
    4-17/h1-2,5-6,8,17-20H,3-
    4H2,(H3,13,14,15,21,22)/b
    12-1+/t5-,6+,8-/m0/s1;
    PUEQUELBQOQOOV-GJQDMXJLSA-N    		 OC[CH](O)[CH](O)[CH](O)CNC1=C(N=CC=O)C(=
    O)NC(=O)N1; OC[C@@H](O)[C@@H](O)[C@@H](O
    )CNC1=C(N=CC=O)C(=O)NC(=O)N1; C(C(C(C(CO
    )O)O)O)NC1=C(C(=O)NC(=O)N1)N=CC=O; O=C1N
    C(NCC(O)C(O)C(O)CO)=C(\N=C\C=O)C(=O)N1;
    C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)/N=
    C/C=O    		 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol;
    5-(2-oxoethylideneamino)-6-D-ribitylaminouracil
    3121
    2L5
    ZINC000000402836    		 4 C9 H10 Cl N O2 InChI=1S/C9H10ClNO2/c10-7
    -4-2-1-3-6(7)5-8(11)9(12)
    13/h1-4,8H,5,11H2,(H,12,1
    3)/t8-/m0/s1;
    CVZZNRXMDCOHBG-QMMMGPOBSA-N    		 Clc1ccccc1CC(C(=O)O)N; c1ccc(c(c1)CC(C(=
    O)O)N)Cl; N[CH](Cc1ccccc1Cl)C(O)=O; N[C@
    @H](Cc1ccccc1Cl)C(O)=O; c1ccc(c(c1)C[C@@
    H](C(=O)O)N)Cl    		 2-chloro-L-phenylalanine
    3122
    2L6
    ZINC000144551566    		 0 C12 H16 N2 O3 InChI=1S/C12H16N2O3/c15-1
    0(16)9-3-2-8-4-6-12(5-1-7
    -13-12)11(17)14(8)9/h4,6,
    8-9,13H,1-3,5,7H2,(H,15,1
    6)/t8-,9-,12+/m0/s1;
    QEPMVDCUCPLSKH-HOTUBEGUSA-N    		 C1CC2(C=CC3CCC(N3C2=O)C(=O)O)NC1; C1C[C@
    ]2(C=C[C@@H]3CC[C@H](N3C2=O)C(=O)O)NC1;
    OC(=O)[C@@H]1CC[C@H]2C=C[C@]3(CCCN3)C(=O
    )N12; O=C(O)C3N2C(=O)C1(NCCC1)C=CC2CC3;
    OC(=O)[CH]1CC[CH]2C=C[C]3(CCCN3)C(=O)N12    		 (3S,6R,8aS)-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidine]-3-carboxylic acid
    3123
    2L7    		 2 C13 H17 Br N2 O3 InChI=1S/C13H17BrN2O3/c1-
    13(2,14)12(19)16-9-5-3-8(
    4-6-9)7-10(15)11(17)18/h3
    -6,10H,7,15H2,1-2H3,(H,16
    ,19)(H,17,18)/t10-/m0/s1;
    ZKDRICVKKZOGNC-JTQLQIEISA-N    		 O=C(Nc1ccc(cc1)CC(C(=O)O)N)C(Br)(C)C; CC
    (C)(C(=O)Nc1ccc(cc1)C[C@@H](C(=O)O)N)Br;
    CC(C)(Br)C(=O)Nc1ccc(C[C@H](N)C(O)=O)cc
    1; CC(C)(C(=O)Nc1ccc(cc1)CC(C(=O)O)N)Br;
    CC(C)(Br)C(=O)Nc1ccc(C[CH](N)C(O)=O)cc1    		 4-[(2-bromo-2-methylpropanoyl)amino]-L-phenylalanine
    3124
    2L8
    ZINC000098208199    		 0 C23 H30 N7 O12 P InChI=1S/C23H30N7O12P/c1-
    11-5-29(22(34)24-20(11)32
    )18-3-14(31)16(41-18)8-28
    -7-13(26-27-28)9-39-15-4-
    19(42-17(15)10-40-43(36,3
    7)38)30-6-12(2)21(33)25-2
    3(30)35/h5-7,14-19,31H,3-
    4,8-10H2,1-2H3,(H,24,32,3
    4)(H,25,33,35)(H2,36,37,3
    8)/t14-,15-,16+,17+,18+,1
    9+/m0/s1;
    GCOPBTIRIXNQDW-GRUVHVDGSA-N    		 CC1=CN([CH]2C[CH](O)[CH](Cn3cc(CO[CH]4C[
    CH](O[CH]4CO[P](O)(O)=O)N5C=C(C)C(=O)NC5
    =O)nn3)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)
    C2CC(C(O2)Cn3cc(nn3)COC4CC(OC4COP(=O)(O)
    O)N5C=C(C(=O)NC5=O)C)O; CC1=CN([C@H]2C[C
    @H](O)[C@@H](Cn3cc(CO[C@H]4C[C@@H](O[C@@
    H]4CO[P](O)(O)=O)N5C=C(C)C(=O)NC5=O)nn3)
    O2)C(=O)NC1=O; O=C1C(=CN(C(=O)N1)C2OC(C(
    O)C2)Cn3nnc(c3)COC5C(OC(N4C(=O)NC(=O)C(=
    C4)C)C5)COP(=O)(O)O)C; CC1=CN(C(=O)NC1=O
    )[C@H]2C[C@@H]([C@H](O2)Cn3cc(nn3)CO[C@H
    ]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=C(C(=O
    )NC5=O)C)O
    3125
    2L9
    ZINC000263620967    		 0 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c15-1
    1-10-7(5-6-13-10)1-2-8-3-
    4-9(12(16)17)14(8)11/h1-4
    ,7-10,13H,5-6H2,(H,16,17)
    /t7-,8-,9-,10-/m0/s1;
    RHEQTEWEWCAEQP-XKNYDFJKSA-N    		 OC(=O)[CH]1C=C[CH]2C=C[CH]3CCN[CH]3C(=O)
    N12; C1CNC2C1C=CC3C=CC(N3C2=O)C(=O)O; OC
    (=O)[C@@H]1C=C[C@@H]2C=C[C@H]3CCN[C@@H]3
    C(=O)N12; C1CN[C@H]2[C@H]1C=C[C@H]3C=C[C
    @H](N3C2=O)C(=O)O; O=C(O)C2C=CC1C=CC3C(C
    (=O)N12)NCC3    		 (3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
    3126
    2LA
    ZINC000098208200    		 0 C12 H18 N5 O7 P InChI=1S/C12H18N5O7P/c13-
    2-5-3-17(10-9(5)11(19)16-
    12(14)15-10)8-1-6(18)7(24
    -8)4-23-25(20,21)22/h3,6-
    8,18H,1-2,4,13H2,(H2,20,2
    1,22)(H3,14,15,16,19)/t6-
    ,7+,8+/m0/s1;
    XWOYGAPHZUWPLY-XLPZGREQSA-N    		 NCc1cn([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)c3N=C(N)NC(=O)c13; c1c(c2c(n1[C@H]3C[C
    @@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N)
    CN; c1c(c2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=
    C(NC2=O)N)CN; NCc1cn([C@H]2C[C@H](O)[C@@
    H](CO[P](O)(O)=O)O2)c3N=C(N)NC(=O)c13; O
    =P(O)(O)OCC3OC(n2c1N=C(N)NC(=O)c1c(c2)CN
    )CC3O    		 2-amino-5-(aminomethyl)-7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
    3127
    2LB
    ZINC000001999509    		 1 C11 H10 O5 S InChI=1S/C11H10O5S/c1-11(
    17(14,15)16)6-9(12)7-4-2-
    3-5-8(7)10(11)13/h2-5H,6H
    2,1H3,(H,14,15,16)/t11-/m
    0/s1;
    WIXFIQKTHUVFDI-NSHDSACASA-N    		 C[C@@]1(CC(=O)c2ccccc2C1=O)S(=O)(=O)O; O
    =S(=O)(O)C2(C(=O)c1c(cccc1)C(=O)C2)C; CC
    1(CC(=O)c2ccccc2C1=O)S(=O)(=O)O; C[C@@]1
    (CC(=O)c2ccccc2C1=O)[S](O)(=O)=O; C[C]1(
    CC(=O)c2ccccc2C1=O)[S](O)(=O)=O    		 (2S)-2-methyl-1,4-dioxo-1,2,3,4-tetrahydronaphthalene-2-sulfonic acid;
    menadione bisulfite
    3128
    2LC
    CHEMBL3104858
    ZINC000068207165    		 2 C22 H26 F N3 O3 InChI=1S/C22H26FN3O3/c1-1
    2-10-26(17-8-22(2,3)9-18(
    27)19(12)17)14-6-15(23)20
    (21(24)28)16(7-14)25-13-4
    -5-29-11-13/h6-7,10,13,25
    H,4-5,8-9,11H2,1-3H3,(H2,
    24,28)/t13-/m0/s1;
    GAGDTKJJVCLACJ-ZDUSSCGKSA-N    		 Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc(c(c(c3)F)
    C(=O)N)N[C@H]4CCOC4; Cc1cn(c2CC(C)(C)CC(
    =O)c12)c3cc(F)c(C(N)=O)c(N[C@H]4CCOC4)c3
    ; O=C4c1c(n(cc1C)c2cc(c(c(F)c2)C(=O)N)NC
    3CCOC3)CC(C)(C)C4; Cc1cn(c2CC(C)(C)CC(=O
    )c12)c3cc(F)c(C(N)=O)c(N[CH]4CCOC4)c3; C
    c1cn(c2c1C(=O)CC(C2)(C)C)c3cc(c(c(c3)F)C
    (=O)N)NC4CCOC4    		 2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
    3129
    2LD
    CHEMBL2338785
    ZINC000095585968    		 4 C13 H13 N O2 InChI=1S/C13H13NO2/c15-12
    -8-11(9-14-13(12)16)7-6-1
    0-4-2-1-3-5-10/h1-5,8-9,1
    5H,6-7H2,(H,14,16);
    XUXZMSAUXVFNPQ-UHFFFAOYSA-N    		 c1ccc(cc1)CCC2=CNC(=O)C(=C2)O; OC1=CC(=C
    NC1=O)CCc2ccccc2; O=C1C(O)=CC(=CN1)CCc2c
    cccc2    		 3-hydroxy-5-(2-phenylethyl)pyridin-2(1H)-one
    3130
    2LE    		 0 C9 H18 O2 InChI=1S/C9H18O2/c1-2-3-4
    -5-8-6-7-9(10)11-8/h8-10H
    ,2-7H2,1H3/t8-,9+/m0/s1;
    FAPYUVKMJWJMEH-DTWKUNHWSA-N    		 CCCCC[C@H]1CC[C@@H](O1)O; CCCCCC1CCC(O1)
    O; OC1OC(CCCCC)CC1; CCCCC[CH]1CC[CH](O)O
    1; CCCCC[C@H]1CC[C@H](O)O1    		 (2R,5S)-5-pentyltetrahydrofuran-2-ol
    3131
    2LF
    ZINC000098208201    		 0 C10 H12 N5 O7 P InChI=1S/C10H12N5O7P/c11-
    10-13-7-4(9(17)14-10)12-8
    -6(22-23(18,19)20)5-2(16)
    1-3(21-5)15(7)8/h2-3,5-6,
    16H,1H2,(H2,18,19,20)(H3,
    11,13,14,17)/t2-,3+,5-,6+
    /m0/s1;
    WUVBJPHCDIFJHL-YELPUOMLSA-N    		 O=P(O)(O)OC3c2nc1C(=O)NC(=Nc1n2C4OC3C(O)
    C4)N; NC1=Nc2n3[CH]4C[CH](O)[CH](O4)[CH]
    (O[P](O)(O)=O)c3nc2C(=O)N1; C1C(C2C(c3nc
    4c(n3C1O2)N=C(NC4=O)N)OP(=O)(O)O)O; NC1=
    Nc2n3[C@H]4C[C@H](O)[C@H](O4)[C@@H](O[P]
    (O)(O)=O)c3nc2C(=O)N1; C1[C@@H]([C@H]2[C
    @H](c3nc4c(n3[C@@H]1O2)N=C(NC4=O)N)OP(=O
    )(O)O)O    		 (6S,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hexahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
    3132
    2LG
    CHEMBL329363
    DB06970
    ZINC000000854136    		 1 C19 H20 Cl N3 O3 S2 InChI=1S/C19H20ClN3O3S2/c
    1-3-23(4-2)28(25,26)12-8-
    9-16(20)14(10-12)18(24)22
    -19-15(11-21)13-6-5-7-17(
    13)27-19/h8-10H,3-7H2,1-2
    H3,(H,22,24);
    MZCDQILVXXIMEV-UHFFFAOYSA-N    		 O=S(=O)(N(CC)CC)c1cc(c(Cl)cc1)C(=O)Nc2sc
    3c(c2C#N)CCC3; CCN(CC)S(=O)(=O)c1ccc(c(c
    1)C(=O)Nc2c(c3c(s2)CCC3)C#N)Cl; CCN(CC)[
    S](=O)(=O)c1ccc(Cl)c(c1)C(=O)Nc2sc3CCCc3
    c2C#N    		 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE
    3133
    2LI
    ZINC000044683480    		 3 C29 H36 F2 N4 O2 InChI=1S/C29H36F2N4O2/c1-
    18(36)34-26(12-19-10-23(3
    0)14-24(31)11-19)27(37)17
    -32-29(9-8-25-20(15-29)16
    -33-35-25)22-7-5-6-21(13-
    22)28(2,3)4/h5-7,10-11,13
    -14,16,26-27,32,37H,8-9,1
    2,15,17H2,1-4H3,(H,33,35)
    (H,34,36)/t26-,27+,29-/m0
    /s1;
    BAILJXDQIBWAPX-GKRYNVPLSA-N    		 CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)CN[C]
    2(CCc3[nH]ncc3C2)c4cccc(c4)C(C)(C)C; CC(
    =O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CCc3c(cn[nH
    ]3)C2)c4cccc(c4)C(C)(C)C)O; CC(=O)N[C@@H
    ](Cc1cc(cc(c1)F)F)[C@@H](CN[C@]2(CCc3c(c
    n[nH]3)C2)c4cccc(c4)C(C)(C)C)O; Fc1cc(cc
    (F)c1)CC(NC(=O)C)C(O)CNC4(c2cccc(c2)C(C)
    (C)C)CCc3c(cnn3)C4; CC(=O)N[C@@H](Cc1cc(
    F)cc(F)c1)[C@H](O)CN[C@]2(CCc3[nH]ncc3C2
    )c4cccc(c4)C(C)(C)C    		 N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide
    3134
    2LJ    		 32 C12 H20 N4 O6 InChI=1S/C12H20N4O6/c1-2-
    3-13-8-10(15-12(22)16-11(
    8)21)14-4-6(18)9(20)7(19)
    5-17/h3,6-7,9,17-20H,2,4-
    5H2,1H3,(H3,14,15,16,21,2
    2)/b13-3+/t6-,7+,9-/m0/s1;
    YCMPUNANLDFPQG-FHZGFTDOSA-N    		 CCC=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)N
    C(=O)NC1=O; CC/C=N/C1=C(NC(=O)NC1=O)NC[C
    @@H]([C@@H]([C@@H](CO)O)O)O; CCC=NC1=C(N
    C[CH](O)[CH](O)[CH](O)CO)NC(=O)NC1=O; C1
    (=O)NC(NC(=C1\N=C\CC)NCC(O)C(O)C(O)CO)=O
    ; CCC=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O    		 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol;
    5-(2-oxopropylideneamino)-6-D-ribitylaminouracil
    3135
    2LK
    CHEMBL3220864
    ZINC000095921428    		 4 C19 H16 Cl N3 O InChI=1S/C19H16ClN3O/c1-1
    2-19(13(2)24-22-12)15-5-8
    -18-17(9-15)21-11-23(18)1
    0-14-3-6-16(20)7-4-14/h3-
    9,11H,10H2,1-2H3;
    WPKUYRYYDUHEAQ-UHFFFAOYSA-N    		 Clc1ccc(cc1)Cn2c4c(nc2)cc(c3c(onc3C)C)cc
    4; Cc1c(c(on1)C)c2ccc3c(c2)ncn3Cc4ccc(cc
    4)Cl; Cc1onc(C)c1c2ccc3n(Cc4ccc(Cl)cc4)c
    nc3c2    		 1-(4-chlorobenzyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole
    3136
    2LL
    CHEMBL3753333
    ZINC000095921381    		 3 C26 H30 N4 O2 InChI=1S/C26H30N4O2/c1-19
    -26(20(2)32-28-19)22-9-10
    -24-23(18-22)27-25(11-8-2
    1-6-4-3-5-7-21)30(24)13-1
    2-29-14-16-31-17-15-29/h3
    -7,9-10,18H,8,11-17H2,1-2
    H3;
    ZVYCZICBBIUVHC-UHFFFAOYSA-N    		 Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5cccc
    c5)nc3c2; Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C
    CN4CCOCC4)CCc5ccccc5; O1CCN(CC1)CCn2c5c(
    nc2CCc3ccccc3)cc(c4c(onc4C)C)cc5    		 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole
    3137
    2LM
    ZINC000103523864    		 12 C13 H19 N2 O7 P S InChI=1S/C13H19N2O7PS/c1-
    8-12(16)10(6-15-11(13(17)
    18)3-4-24-2)9(5-14-8)7-22
    -23(19,20)21/h5,16H,3-4,6
    -7H2,1-2H3,(H,17,18)(H2,1
    9,20,21)/b15-11+;
    RNHGWTJOZCEIDD-RVDMUPIBSA-N    		 CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O
    )=O; Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CCSC)
    C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C
    (\CCSC)/C(=O)O)O; O=C(O)/C(=N/Cc1c(cnc(c
    1O)C)COP(=O)(O)O)CCSC    		 (2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid
    3138
    2LN
    ZINC000095921176    		 1 C27 H36 N2 O5 InChI=1S/C27H36N2O5/c1-5-
    26(30)29-11-12-33-27-22(1
    7-29)13-21(20-8-9-23(31-3
    )24(14-20)32-4)15-25(27)3
    4-18-19-7-6-10-28(2)16-19
    /h8-9,13-15,19H,5-7,10-12
    ,16-18H2,1-4H3/t19-/m1/s1;
    YKNAKDFZAWQEEO-LJQANCHMSA-N    		 O=C(N1Cc4c(OCC1)c(OCC2CCCN(C)C2)cc(c3ccc
    (OC)c(OC)c3)c4)CC; CCC(=O)N1CCOc2c(C1)cc
    (cc2OC[C@@H]3CCCN(C)C3)c4ccc(OC)c(OC)c4;
    CCC(=O)N1CCOc2c(cc(cc2OCC3CCCN(C3)C)c4c
    cc(c(c4)OC)OC)C1; CCC(=O)N1CCOc2c(C1)cc(
    cc2OC[CH]3CCCN(C)C3)c4ccc(OC)c(OC)c4; CC
    C(=O)N1CCOc2c(cc(cc2OC[C@@H]3CCCN(C3)C)c
    4ccc(c(c4)OC)OC)C1    		 1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one
    3139
    2LO
    CHEMBL3622373
    ZINC000096170456    		 14 C28 H33 Cl N4 O3 InChI=1S/C28H33ClN4O3/c1-
    18(32-11-13-35-14-12-32)1
    7-33-25-8-7-22(28-19(2)31
    -36-20(28)3)16-24(25)30-2
    7(33)10-6-21-5-9-26(34-4)
    23(29)15-21/h5,7-9,15-16,
    18H,6,10-14,17H2,1-4H3/t1
    8-/m0/s1;
    GEPYBHCJBORHCE-SFHVURJKSA-N    		 Clc1c(OC)ccc(c1)CCc4nc3cc(c2c(onc2C)C)cc
    c3n4CC(N5CCOCC5)C; Cc1c(c(on1)C)c2ccc3c(
    c2)nc(n3C[C@H](C)N4CCOCC4)CCc5ccc(c(c5)C
    l)OC; COc1ccc(CCc2nc3cc(ccc3n2C[CH](C)N4
    CCOCC4)c5c(C)onc5C)cc1Cl; COc1ccc(CCc2nc
    3cc(ccc3n2C[C@H](C)N4CCOCC4)c5c(C)onc5C)
    cc1Cl; Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CC(C
    )N4CCOCC4)CCc5ccc(c(c5)Cl)OC    		 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole
    3140
    2LP
    CHEMBL1229950
    DB02534
    ZINC000001576883    		 3 C9 H10 O InChI=1S/C9H10O/c1-2-5-8-
    6-3-4-7-9(8)10/h2-4,6-7,1
    0H,1,5H2;
    QIRNGVVZBINFMX-UHFFFAOYSA-N    		 C=CCc1ccccc1O; Oc1ccccc1CC=C; Oc1ccccc1C
    /C=C    		 2-ALLYLPHENOL
    3141
    2LQ
    ZINC000103523871    		 1 C18 H24 N2 O3 InChI=1S/C18H24N2O3/c19-1
    6(18(22)23)12-13-8-10-15(
    11-9-13)20-17(21)14-6-4-2
    -1-3-5-7-14/h1-2,8-11,14,
    16H,3-7,12,19H2,(H,20,21)
    (H,22,23)/b2-1+/t14-,16-/
    m0/s1;
    NTVNNTNXRKFWIK-BJEUKDNBSA-N    		 N[CH](Cc1ccc(NC(=O)[CH]2CCCC=CCC2)cc1)C(
    O)=O; c1cc(ccc1CC(C(=O)O)N)NC(=O)C2CCCC=
    CCC2; N[C@@H](Cc1ccc(NC(=O)[C@@H]2CCC\C=
    C\CC2)cc1)C(O)=O; O=C(O)C(N)Cc1ccc(cc1)N
    C(=O)C2CCC=CCCC2; c1cc(ccc1C[C@@H](C(=O)
    O)N)NC(=O)[C@@H]2CCC/C=C/CC2    		 4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine
    3142
    2LR
    ZINC000098208203    		 1 C29 H47 N3 O6 InChI=1S/C29H47N3O6/c1-18
    (2)13-22(25(33)29(7)17-38
    -29)30-26(34)23(14-19(3)4
    )31-27(35)24(15-20(5)6)32
    -28(36)37-16-21-11-9-8-10
    -12-21/h8-12,18-20,22-25,
    33H,13-17H2,1-7H3,(H,30,3
    4)(H,31,35)(H,32,36)/t22-
    ,23-,24-,25+,29+/m0/s1;
    HBAZSHAOSQCUFB-ABJYOQOBSA-N    		 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@
    H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)[C@@
    ]2(C)CO2; CC(C)C[C@@H]([C@H]([C@]1(CO1)C
    )O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C
    )NC(=O)OCc2ccccc2; CC(C)CC(C(C1(CO1)C)O)
    NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc2
    ccccc2; O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)N
    C(C(O)C2(OC2)C)CC(C)C)CC(C)C)CC(C)C; CC(
    C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(
    C)C)NC(=O)OCc1ccccc1)[CH](O)[C]2(C)CO2    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide;
    PHQ-LEU-LEU-LEU-EPOXYKETONE, unbound form
    3143
    2LS
    ZINC000098208204    		 0 C9 H19 N O2 InChI=1S/C9H19NO2/c1-6(2)
    4-7(10)8(11)9(3)5-12-9/h6
    -8,11H,4-5,10H2,1-3H3/t7-
    ,8+,9+/m0/s1;
    BVRWKLDQTWQJLD-DJLDLDEBSA-N    		 CC(C)C[C@H](N)[C@@H](O)[C@@]1(C)CO1; CC(
    C)CC(C(C1(CO1)C)O)N; CC(C)C[CH](N)[CH](O
    )[C]1(C)CO1; OC(C(N)CC(C)C)C1(OC1)C; CC(
    C)C[C@@H]([C@H]([C@]1(CO1)C)O)N    		 (1R,2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-ol
    3144
    2LT
    ZINC000000901726    		 1 C9 H9 Cl2 N O3 InChI=1S/C9H9Cl2NO3/c10-5
    -1-4(2-6(11)8(5)13)3-7(12
    )9(14)15/h1-2,7,13H,3,12H
    2,(H,14,15)/t7-/m0/s1;
    MPHURJQUHZHALJ-ZETCQYMHSA-N    		 c1c(cc(c(c1Cl)O)Cl)CC(C(=O)O)N; c1c(cc(c
    (c1Cl)O)Cl)C[C@@H](C(=O)O)N; N[CH](Cc1cc
    (Cl)c(O)c(Cl)c1)C(O)=O; Clc1cc(cc(Cl)c1O
    )CC(C(=O)O)N; N[C@@H](Cc1cc(Cl)c(O)c(Cl)
    c1)C(O)=O    		 3,5-dichloro-L-tyrosine
    3145
    2LU    		 0 C6 H15 N InChI=1/C6H15N/c1-5(2)4-6
    (3)7/h5-6H,4,7H2,1-3H3/t6
    -/m1/s1;
    UNBMPKNTYKDYCG-ZCFIWIBFBS    		 CC(C)CC(C)N; NC(C)CC(C)C; CC(C)C[CH](C)N
    ; CC(C)C[C@@H](C)N    		 2-AMINO-4-METHYL-PENTANYL GROUP;
    LEUCINE - REDUCED CARBONYL
    3146
    2LV
    ZINC000098208205    		 2 C33 H48 N4 O6 InChI=1S/C33H48N4O6/c1-21
    (2)17-26(29(38)32(41)34-2
    5-15-11-8-12-16-25)35-30(
    39)27(18-22(3)4)36-31(40)
    28(19-23(5)6)37-33(42)43-
    20-24-13-9-7-10-14-24/h7-
    16,21-23,26-29,38H,17-20H
    2,1-6H3,(H,34,41)(H,35,39
    )(H,36,40)(H,37,42)/t26-,
    27-,28-,29-/m0/s1;
    XUZGBFOVPMXSJC-DZUOILHNSA-N    		 CC(C)CC(C(C(=O)Nc1ccccc1)O)NC(=O)C(CC(C)
    C)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2; O=C(N
    c1ccccc1)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc
    2ccccc2)CC(C)C)CC(C)C)CC(C)C; CC(C)C[C@@
    H]([C@@H](C(=O)Nc1ccccc1)O)NC(=O)[C@H](C
    C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc
    2; CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[C
    H](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)N
    c2ccccc2; CC(C)C[C@H](NC(=O)[C@H](CC(C)C
    )NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@
    H](O)C(=O)Nc2ccccc2    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide;
    PHQ-Leu-Leu-Leu-ketoamide, bound form
    3147
    2LW
    CHEMBL3110247
    ZINC000020729336    		 1 C13 H13 Cl N2 O InChI=1S/C13H13ClN2O/c1-8
    (17)16-5-4-13-11(7-16)10-
    6-9(14)2-3-12(10)15-13/h2
    -3,6,15H,4-5,7H2,1H3;
    SHHTZAIHGFNPTK-UHFFFAOYSA-N    		 CC(=O)N1CCc2c(c3cc(ccc3[nH]2)Cl)C1; CC(=
    O)N1CCc2[nH]c3ccc(Cl)cc3c2C1; Clc2cc1c3c
    (nc1cc2)CCN(C(=O)C)C3    		 1-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
    3148
    2LX
    CHEMBL3110243
    ZINC000013466605    		 2 C13 H17 N O3 InChI=1S/C13H17NO3/c1-14-
    13(15)11-4-2-3-5-12(11)17
    -10-6-8-16-9-7-10/h2-5,10
    H,6-9H2,1H3,(H,14,15);
    WZBIMVSWUWZIHN-UHFFFAOYSA-N    		 O=C(c2c(OC1CCOCC1)cccc2)NC; CNC(=O)c1ccc
    cc1OC2CCOCC2    		 N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide
    3149
    2LY
    CHEMBL3110245
    ZINC000013466601    		 3 C8 H9 N O3 S InChI=1S/C8H9NO3S/c1-9-8(
    10)7-6-5(4-13-7)11-2-3-12
    -6/h4H,2-3H2,1H3,(H,9,10);
    MXUQWUJJYQPEJH-UHFFFAOYSA-N    		 CNC(=O)c1c2c(cs1)OCCO2; O=C(c1scc2OCCOc1
    2)NC; CNC(=O)c1scc2OCCOc12    		 N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
    3150
    2LZ
    CHEMBL82870
    ZINC000000402910    		 1 C10 H8 F N O2 InChI=1S/C10H8FNO2/c11-7-
    1-2-9-8(4-7)6(5-12-9)3-10
    (13)14/h1-2,4-5,12H,3H2,(
    H,13,14);
    GWLLOJBOPVNWNF-UHFFFAOYSA-N    		 OC(=O)Cc1c[nH]c2ccc(F)cc12; c1cc2c(cc1F)
    c(c[nH]2)CC(=O)O; O=C(O)Cc1c[NH]c2ccc(F)
    cc21    		 (5-fluoro-1H-indol-3-yl)acetic acid
    3151
    2M0    		 0 C8 H19 N O2 S InChI=1S/C8H19NO2S/c1-7(2
    )6-8(9)4-5-12(3,10)11/h7-
    8H,4-6,9H2,1-3H3/t8-/m1/s
    1;
    ZAJGKRWXMSBBNR-MRVPVSSYSA-N    		 CC(C)C[CH](N)CC[S](C)(=O)=O; O=S(=O)(CCC
    (N)CC(C)C)C; CC(C)CC(CCS(=O)(=O)C)N; CC(
    C)C[C@@H](CCS(=O)(=O)C)N; CC(C)C[C@H](N)
    CC[S](C)(=O)=O    		 (3S)-5-methyl-1-(methylsulfonyl)hexan-3-amine
    3152
    2M1
    ZINC000098208206    		 3 C28 H47 N3 O6 S InChI=1S/C28H47N3O6S/c1-1
    9(2)15-23(13-14-38(7,35)3
    6)29-26(32)24(16-20(3)4)3
    0-27(33)25(17-21(5)6)31-2
    8(34)37-18-22-11-9-8-10-1
    2-22/h8-12,19-21,23-25H,1
    3-18H2,1-7H3,(H,29,32)(H,
    30,33)(H,31,34)/t23-,24+,
    25+/m1/s1;
    UXVISWMDYFNKOC-DSITVLBTSA-N    		 CC(C)C[C@@H](CCS(=O)(=O)C)NC(=O)[C@H](CC
    (C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
    ; CC(C)C[C@@H](CC[S](C)(=O)=O)NC(=O)[C@H
    ](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1cc
    ccc1; CC(C)CC(CCS(=O)(=O)C)NC(=O)C(CC(C)
    C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1; O=S(=
    O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc
    1)CC(C)C)CC(C)C)CC(C)C; CC(C)C[CH](CC[S]
    (C)(=O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](C
    C(C)C)NC(=O)OCc1ccccc1    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide;
    PHQ-Leu-Leu-Leu-vinylsulfone
    3153
    2M2
    CHEMBL2088100
    ZINC000084731543    		 2 C20 H21 N7 O InChI=1S/C20H21N7O/c1-14-
    11-17(28-27-14)13-22-20-2
    1-10-9-18(24-20)23-19-12-
    16(25-26-19)8-7-15-5-3-2-
    4-6-15/h2-6,9-12H,7-8,13H
    2,1H3,(H3,21,22,23,24,25,
    26);
    ZWCOUICPAQBKJI-UHFFFAOYSA-N    		 Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n
    2)on1; Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n
    3)CCc4ccccc4; n1oc(cc1C)CNc4nc(Nc2nnc(c2
    )CCc3ccccc3)ccn4    		 N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
    3154
    2M3
    ZINC000058631570    		 8 C21 H22 N4 O InChI=1S/C21H22N4O/c1-14-
    18(16-5-4-11-23-19(16)24-
    14)15-7-12-25(13-15)20(26
    )21(8-9-21)17-6-2-3-10-22
    -17/h2-6,10-11,15H,7-9,12
    -13H2,1H3,(H,23,24)/t15-/
    m1/s1;
    HUWRMRPEILCPLL-OAHLLOKOSA-N    		 Cc1c(c2cccnc2[nH]1)[C@@H]3CCN(C3)C(=O)C4
    (CC4)c5ccccn5; O=C(N3CC(c2c1cccnc1nc2C)C
    C3)C5(c4ncccc4)CC5; Cc1[nH]c2ncccc2c1[C@
    @H]3CCN(C3)C(=O)C4(CC4)c5ccccn5; Cc1[nH]
    c2ncccc2c1[CH]3CCN(C3)C(=O)C4(CC4)c5cccc
    n5; Cc1c(c2cccnc2[nH]1)C3CCN(C3)C(=O)C4(
    CC4)c5ccccn5    		 2-methyl-3-{(3S)-1-[(1-pyridin-2-ylcyclopropyl)carbonyl]pyrrolidin-3-yl}-1H-pyrrolo[2,3-b]pyridine
    3155
    2M4    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-6(16)8(18)10(11(20)21-3
    )23-12-9(19)7(17)5(15)4(2
    -14)22-12/h3-20H,1-2H2/t3
    -,4-,5-,6-,7+,8+,9+,10+,1
    1+,12-/m1/s1;
    HIWPGCMGAMJNRG-LBGGPIGOSA-N    		 OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO
    )[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@
    H]1O; O(C1C(O)OC(CO)C(O)C1O)C2OC(C(O)C(O
    )C2O)CO; OC[CH]1O[CH](O)[CH](O[CH]2O[CH]
    (CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O;
    C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)
    O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O
    )O)O)O)O)O; C(C1C(C(C(C(O1)O)OC2C(C(C(C(
    O2)CO)O)O)O)O)O)O    		 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose
    3156
    2M5
    ZINC000058633204    		 3 C8 H16 O6 InChI=1S/C8H16O6/c1-3(9)7
    -5(11)4(10)6(12)8(13-2)14
    -7/h3-12H,1-2H3/t3-,4-,5-
    ,6-,7+,8-/m0/s1;
    PNWOVLBMFHSUMR-IHKZFYOVSA-N    		 C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H]
    (O1)OC)O)O)O)O; CO[C@H]1O[C@H]([C@H](C)O
    )[C@@H](O)[C@H](O)[C@@H]1O; OC1C(O)C(O)C
    (OC1OC)C(O)C; CO[CH]1O[CH]([CH](C)O)[CH]
    (O)[CH](O)[CH]1O; CC(C1C(C(C(C(O1)OC)O)O
    )O)O    		 methyl 7-deoxy-L-glycero-alpha-D-manno-heptopyranoside;
    methyl 7-deoxy-L-glycero-alpha-D-manno-heptoside;
    methyl 7-deoxy-L-glycero-D-manno-heptoside;
    methyl 7-deoxy-L-glycero-manno-heptoside
    3157
    2M7
    ZINC000098208207    		 4 C13 H15 N O2 InChI=1S/C13H15NO2/c1-9-1
    2(15)13(16)11(14-9)8-7-10
    -5-3-2-4-6-10/h2-6,9,11-1
    6H,1H3/t9-,11-,12+,13-/m0
    /s1;
    RPIQJUPODSDSQH-SYEHKZFSSA-N    		 CC1C(C(C(N1)C#Cc2ccccc2)O)O; C[C@H]1[C@H
    ]([C@H]([C@@H](N1)C#Cc2ccccc2)O)O; C[CH]
    1N[CH](C#Cc2ccccc2)[CH](O)[CH]1O; C(#Cc1
    ccccc1)C2NC(C)C(O)C2O; C[C@@H]1N[C@@H](C
    #Cc2ccccc2)[C@H](O)[C@@H]1O    		 (2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4-diol
    3158
    2M8
    ZINC000004099160    		 14 C9 H16 O9 InChI=1S/C9H16O9/c10-1-3-
    5(12)6(13)7(14)9(17-3)18-
    4(2-11)8(15)16/h3-7,9-14H
    ,1-2H2,(H,15,16)/t3-,4-,5
    -,6+,7+,9-/m1/s1;
    DDXCFDOPXBPUJC-SAYMMRJXSA-N    		 OC[C@H]1O[C@H](O[C@H](CO)C(O)=O)[C@@H](O
    )[C@@H](O)[C@@H]1O; C([C@@H]1[C@H]([C@@H
    ]([C@@H]([C@H](O1)O[C@H](CO)C(=O)O)O)O)O
    )O; O=C(O)C(OC1OC(C(O)C(O)C1O)CO)CO; OC[
    CH]1O[CH](O[CH](CO)C(O)=O)[CH](O)[CH](O)
    [CH]1O; C(C1C(C(C(C(O1)OC(CO)C(=O)O)O)O)
    O)O    		 (2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoic acid;
    2-O-ALPHA-MANNOSYL-D-GLYCERATE;
    (2R)-3-hydroxy-2-(alpha-D-mannosyloxy)propanoic acid;
    (2R)-3-hydroxy-2-(D-mannosyloxy)propanoic acid;
    (2R)-3-hydroxy-2-(mannosyloxy)propanoic acid
    3159
    2M9
    ZINC000014983171    		 18 C17 H12 O10 S3 InChI=1S/C17H12O10S3/c1-2
    7-12-6-13(28(18,19)20)9-4
    -5-11-15(30(24,25)26)7-14
    (29(21,22)23)10-3-2-8(12)
    16(9)17(10)11/h2-7H,1H3,(
    H,18,19,20)(H,21,22,23)(H
    ,24,25,26);
    CTERCLHSWSQHSD-UHFFFAOYSA-N    		 COc1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)O
    )S(=O)(=O)O)S(=O)(=O)O; COc1cc(c2ccc3c4c
    (ccc1c24)c(cc3[S](O)(=O)=O)[S](O)(=O)=O)
    [S](O)(=O)=O; O=S(=O)(O)c1cc(OC)c4c3c1cc
    c2c(cc(c(c23)cc4)S(=O)(=O)O)S(=O)(=O)O    		 8-methoxypyrene-1,3,6-trisulfonic acid
    3160
    2MA    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-4
    -14-9(12)6-10(15-4)16(3-1
    3-6)11-8(18)7(17)5(23-11)
    2-22-24(19,20)21/h3,5,7-8
    ,11,17-18H,2H2,1H3,(H2,12
    ,14,15)(H2,19,20,21)/t5-,
    7-,8-,11-/m1/s1;
    DEYSCYWEHGTTSA-IOSLPCCCSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c2N=C(NC1=[N@H])C)
    C(O)C3O; CC1=Nc2c(ncn2[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)O)O)C(=N)N1; CC1=
    Nc2c(ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)C(=N
    )N1; CC1=Nc2n(cnc2C(=N)N1)[CH]3O[CH](CO[
    P](O)(O)=O)[CH](O)[CH]3O; CC1=Nc2n(cnc2C
    (=N)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H
    ](O)[C@H]3O    		 2-METHYLADENOSINE-5'-MONOPHOSPHATE
    3161
    2MB    		 0 C5 H10 InChI=1S/C5H10/c1-4-5(2)3
    /h4H,1-3H3;
    BKOOMYPCSUNDGP-UHFFFAOYSA-N    		 C(=C(\C)C)\C; CC=C(C)C 2-METHYL BUT-2-ENE
    3162
    2MC
    DB01675
    ZINC000008551568    		 2 C25 H40 N7 O17 P3 S InChI=1S/C25H40N7O17P3S/c
    1-13(2)24(37)53-8-7-27-15
    (33)5-6-28-22(36)19(35)25
    (3,4)10-46-52(43,44)49-51
    (41,42)45-9-14-18(48-50(3
    8,39)40)17(34)23(47-14)32
    -12-31-16-20(26)29-11-30-
    21(16)32/h11-12,14,17-19,
    23,34-35H,1,5-10H2,2-4H3,
    (H,27,33)(H,28,36)(H,41,4
    2)(H,43,44)(H2,26,29,30)(
    H2,38,39,40)/t14-,17-,18-
    ,19+,23-/m1/s1;
    NPALUEYCDZWBOV-NDZSKPAWSA-N    		 CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)
    (C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)n
    cnc23; CC(=C)C(=O)SCCNC(=O)CCNC(=O)C(C(C
    )(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)OP(=O)(O)O)O; O=C(SCCNC(=O)
    CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC
    C3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)\
    C(=C)C; CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@@
    H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@
    @H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O; CC(=C)C(=O)SCCNC(=O)CCN
    C(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=
    O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)
    n2cnc3c(N)ncnc23    		 METHACRYLYL-COENZYME A
    3163
    2MD
    ZINC000098208208    		 5 C20 H28 N10 O13 P2 S2 InChI=1S/C20H28N10O13P2S2
    /c21-19-26-13-7(15(33)28-
    19)24-6-12(47)11(46)5(41-
    17(6)25-13)2-40-45(37,38)
    43-44(35,36)39-1-4-9(31)1
    0(32)18(42-4)30-3-23-8-14
    (30)27-20(22)29-16(8)34/h
    3-6,9-12,17-18,24,31-32,4
    6-47H,1-2H2,(H,35,36)(H,3
    7,38)(H3,22,27,29,34)(H4,
    21,25,26,28,33)/t4-,5-,6+
    ,9-,10-,11+,12-,17-,18-/m
    1/s1;
    YDYCAANTTOPADF-JKOCJXFLSA-N    		 O=C1C=2NC3C(S)C(S)C(OC3NC=2N=C(N)N1)COP(
    =O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=
    O)C(O)C6O; NC1=NC2=C(N[C@H]3[C@@H](S)[C@
    @H](S)[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)
    OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(
    =O)NC(=Nc56)N)O[C@H]3N2)C(=O)N1; c1nc2c(
    n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=
    O)(O)O[P@@](=O)(O)OC[C@@H]4[C@@H]([C@@H]
    ([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)
    S)S)O)O)N=C(NC2=O)N; c1nc2c(n1C3C(C(C(O3
    )COP(=O)(O)OP(=O)(O)OCC4C(C(C5C(O4)NC6=C
    (N5)C(=O)NC(=N6)N)S)S)O)O)N=C(NC2=O)N; N
    C1=NC2=C(N[CH]3[CH](S)[CH](S)[CH](CO[P](
    O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH
    ]4O)n5cnc6C(=O)NC(=Nc56)N)O[CH]3N2)C(=O)
    N1    		 GUANYLATE-O'-PHOSPHORIC ACID MONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER;
    MOLYBDENUM COFACTOR,BIS (MOLYBDOPTERIN GUANINE DINUCLEOTIDE)
    3164
    2ME
    ZINC000002034870    		 5 C3 H8 O InChI=1S/C3H8O/c1-3-4-2/h
    3H2,1-2H3;
    XOBKSJJDNFUZPF-UHFFFAOYSA-N    		 methoxyethane; CCOC METHOXYETHANE
    3165
    2MG
    ZINC000048015812    		 0 C11 H16 N5 O8 P InChI=1S/C11H16N5O8P/c1-1
    2-11-14-8-5(9(19)15-11)13
    -3-16(8)10-7(18)6(17)4(24
    -10)2-23-25(20,21)22/h3-4
    ,6-7,10,17-18H,2H2,1H3,(H
    2,20,21,22)(H2,12,14,15,1
    9)/t4-,6-,7-,10-/m1/s1;
    ZSKBUUXHFBEFIJ-KQYNXXCUSA-N    		 O=C1c2ncn(c2N=C(NC)N1)C3OC(C(O)C3O)COP(=
    O)(O)O; CNC1=Nc2c(ncn2C3C(C(C(O3)COP(=O)
    (O)O)O)O)C(=O)N1; CNC1=Nc2n(cnc2C(=O)N1)
    [C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@
    H]3O; CNC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](C
    O[P](O)(O)=O)[CH](O)[CH]3O; CNC1=Nc2c(nc
    n2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O
    )O)O)O)C(=O)N1    		 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE
    3166
    2MH
    ZINC000100004326    		 3 C7 H15 N InChI=1S/C7H15N/c1-6-2-4-
    7(8)5-3-6/h6-7H,2-5,8H2,1
    H3/t6-,7+;
    KSMVBYPXNKCPAJ-KNVOCYPGSA-N    		 C[C@@H]1CC[C@H](N)CC1; C[CH]1CC[CH](N)CC
    1; NC1CCC(C)CC1; CC1CCC(CC1)N    		 cis-4-methylcyclohexanamine
    3167
    2MI
    CHEMBL259419
    ZINC000001088076    		 2 C9 H9 N InChI=1S/C9H9N/c1-7-6-8-4
    -2-3-5-9(8)10-7/h2-6,10H,
    1H3;
    BHNHHSOHWZKFOX-UHFFFAOYSA-N    		 Cc1cc2ccccc2[nH]1; Cc1[nH]c2ccccc2c1; c1
    cccc2c1cc(n2)C    		 2-METHYL-1H-INDOLE
    3168
    2MJ    		 0 C7 H17 N O2 InChI=1S/C7H17NO2/c1-5(2)
    3-6(8)7(10)4-9/h5-7,9-10H
    ,3-4,8H2,1-2H3/t6-,7-/m0/
    s1;
    OMCIQBXZJIKYIY-BQBZGAKWSA-N    		 CC(C)C[C@@H]([C@H](CO)O)N; CC(C)C[C@H](N
    )[C@@H](O)CO; OCC(O)C(N)CC(C)C; CC(C)CC(
    C(CO)O)N; CC(C)C[CH](N)[CH](O)CO    		 (2R,3S)-3-amino-5-methylhexane-1,2-diol
    3169
    2MK
    ZINC000098208210    		 7 C27 H45 N3 O6 InChI=1S/C27H45N3O6/c1-17
    (2)12-21(24(32)15-31)28-2
    5(33)22(13-18(3)4)29-26(3
    4)23(14-19(5)6)30-27(35)3
    6-16-20-10-8-7-9-11-20/h7
    -11,17-19,21-24,31-32H,12
    -16H2,1-6H3,(H,28,33)(H,2
    9,34)(H,30,35)/t21-,22-,2
    3-,24-/m0/s1;
    DMNAPEOZULMGEQ-ZJZGAYNASA-N    		 CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](
    CC(C)C)NC(=O)OCc1ccccc1)[CH](O)CO; CC(C)
    CC(C(CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)
    NC(=O)OCc1ccccc1; CC(C)C[C@@H]([C@H](CO)
    O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)
    NC(=O)OCc1ccccc1; CC(C)C[C@H](NC(=O)[C@H
    ](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1cc
    ccc1)[C@@H](O)CO; O=C(NC(CC(C)C)C(O)CO)C
    (NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S)-1,2-dihydroxy-5-methylhexan-3-yl]-L-leucinamide;
    PHQ-Leu-Leu-Leu-ketoaldehyde, bound form
    3170
    2ML
    DB04063
    ZINC000000403039    		 3 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    4-7(3,8)6(9)10/h5H,4,8H2,
    1-3H3,(H,9,10)/t7-/m0/s1;
    ARSWQPLPYROOBG-ZETCQYMHSA-N    		 CC(C)C[C](C)(N)C(O)=O; CC(C)C[C@](C)(N)C
    (O)=O; CC(C)C[C@@](C)(C(=O)O)N; O=C(O)C(
    N)(C)CC(C)C; CC(C)CC(C)(C(=O)O)N    		 2-METHYLLEUCINE
    3171
    2MM
    CHEMBL1229963
    ZINC000001677421    		 14 C7 H15 N O2 S InChI=1S/C7H15NO2S/c1-8(2
    )6(7(9)10)4-5-11-3/h6H,4-
    5H2,1-3H3,(H,9,10)/t6-/m0
    /s1;
    FLEXUHXAXRFRAU-LURJTMIESA-N    		 CSCC[C@H](N(C)C)C(O)=O; CSCC[CH](N(C)C)C
    (O)=O; CN(C)[C@@H](CCSC)C(=O)O; O=C(O)C(
    N(C)C)CCSC; CN(C)C(CCSC)C(=O)O    		 N,N-dimethyl-L-methionine
    3172
    2MN
    CHEMBL137
    DB00916
    ZINC000000113442    		 0 C6 H9 N3 O3 InChI=1S/C6H9N3O3/c1-5-7-
    4-6(9(11)12)8(5)2-3-10/h4
    ,10H,2-3H2,1H3;
    VAOCPAMSLUNLGC-UHFFFAOYSA-N    		 Cc1ncc(n1CCO)[N+]([O-])=O; Cc1ncc(n1CCO)
    [N+](=O)[O-]; [O-][N+](=O)c1cnc(n1CCO)C    		 Metronidazole
    3173
    2MO    		 11 Mo O2 InChI=1S/Mo.2O;
    QXYJCZRRLLQGCR-UHFFFAOYSA-N    		 O=[Mo]=O MOLYBDENUM (IV)OXIDE
    3174
    2MP
    CHEMBL192008
    DB04052
    ZINC000001576886    		 3 C8 H10 O InChI=1S/C8H10O/c1-6-3-4-
    8(9)5-7(6)2/h3-5,9H,1-2H3;
    YCOXTKKNXUZSKD-UHFFFAOYSA-N    		 Cc1ccc(O)cc1C; Cc1ccc(cc1C)O; Oc1cc(c(cc
    1)C)C    		 3,4-DIMETHYLPHENOL
    3175
    2MQ
    ZINC000058632289    		 1 C12 H15 N7 O InChI=1S/C12H15N7O/c1-15-
    12-16-7-4-6-8(17-11(14)19
    -10(6)20)5(2-3-13)9(7)18-
    12/h4H,2-3,13H2,1H3,(H2,1
    5,16,18)(H3,14,17,19,20);
    GERXMHCMTFTAGY-UHFFFAOYSA-N    		 O=C3NC(=Nc2c(c1nc(nc1cc23)NC)CCN)N; CNc1
    [nH]c2c(CCN)c3N=C(N)NC(=O)c3cc2n1; CNc1[
    nH]c2c(n1)cc3c(c2CCN)N=C(NC3=O)N    		 6-amino-4-(2-aminoethyl)-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    3176
    2MR
    DB02302
    ZINC000005965908    		 8 C8 H18 N4 O2 InChI=1S/C8H18N4O2/c1-10-
    8(11-2)12-5-3-4-6(9)7(13)
    14/h6H,3-5,9H2,1-2H3,(H,1
    3,14)(H2,10,11,12)/t6-/m0
    /s1;
    HVPFXCBJHIIJGS-LURJTMIESA-N    		 CN/C(=N/C)/NCCC[C@@H](C(=O)O)N; O=C(O)C(
    N)CCCN\C(=N/C)NC; CNC(NCCC[CH](N)C(O)=O)
    =NC; CNC(=NC)NCCCC(C(=O)O)N; CNC(NCCC[C@
    H](N)C(O)=O)=NC    		 N3, N4-DIMETHYLARGININE
    3177
    2MT
    CHEMBL1229967
    DB01635
    ZINC000000039541    		 0 C6 H11 N O2 S InChI=1S/C6H11NO2S/c1-6(2
    )7-4(3-10-6)5(8)9/h4,7H,3
    H2,1-2H3,(H,8,9)/t4-/m0/s
    1;
    OCQICQZUUHJWGZ-BYPYZUCNSA-N    		 O=C(O)C1NC(SC1)(C)C; CC1(NC(CS1)C(=O)O)C
    ; CC1(C)N[CH](CS1)C(O)=O; CC1(N[C@@H](CS
    1)C(=O)O)C; CC1(C)N[C@@H](CS1)C(O)=O    		 (4R)-2,2-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID;
    2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID;
    (DMT)THIAZOLIDINE
    3178
    2MU
    ZINC000058632514    		 0 C11 H17 N2 O9 P InChI=1S/C11H17N2O9P/c1-5
    -3-13(11(16)12-9(5)15)10-
    8(20-2)7(14)6(22-10)4-21-
    23(17,18)19/h3,6-8,10,14H
    ,4H2,1-2H3,(H,12,15,16)(H
    2,17,18,19)/t6-,7-,8-,10-
    /m1/s1;
    AMKCISYJIZUJJQ-FDDDBJFASA-N    		 CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N
    2C=C(C)C(=O)NC2=O; CO[C@@H]1[C@H](O)[C@@
    H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2
    =O; CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)
    (O)O)O)OC; CC1=CN(C(=O)NC1=O)[C@H]2[C@@H
    ]([C@@H]([C@H](O2)COP(=O)(O)O)O)OC; O=C1
    NC(=O)N(C=C1C)C2OC(C(O)C2OC)COP(=O)(O)O    		 2',5-DIMETHYLURIDINE-5'-MONOPHOSPHATE
    3179
    2MV
    ZINC000058632517    		 1 C29 H46 O4 InChI=1S/C29H46O4/c1-18-2
    2(14-24(30)19(2)26(18)31)
    10-9-21-8-7-13-28(5)23(21
    )11-12-25(28)29(6)16-20(1
    7-33-29)15-27(3,4)32/h9-1
    0,19-20,23-26,30-32H,1,7-
    8,11-17H2,2-6H3/b21-9+,22
    -10-/t19-,20-,23-,24+,25-
    ,26+,28-,29-/m0/s1;
    CDTXSCLKUNDXBZ-SIYPKADPSA-N    		 C[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H
    ]2CC[C@@H]3[C@@]4(C[C@@H](CO4)CC(C)(C)O)
    C)C)/C(=C)[C@H]1O)O; C[CH]1[CH](O)CC(=CC
    =C2CCC[C]3(C)[CH]2CC[CH]3[C]4(C)C[CH](CO
    4)CC(C)(C)O)C(=C)[CH]1O; CC1C(CC(=CC=C2C
    CCC3(C2CCC3C4(CC(CO4)CC(C)(C)O)C)C)C(=C)
    C1O)O; C[C@H]1[C@H](O)CC(=C\C=C2/CCC[C@@
    ]3(C)[C@H]2CC[C@@H]3[C@]4(C)C[C@@H](CO4)
    CC(C)(C)O)\C(=C)[C@H]1O; OC(CC1CC(OC1)(C
    )C4CCC3\C(=C\C=C2/C(=C)C(O)C(C)C(O)C2)CC
    CC34C)(C)C    		 (1S,2S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-2-methyl-9,10-secoandrosta-5,7,10-triene-1,3-diol
    3180
    2MX    		 2 C49 H62 N18 O8 InChI=1S/C49H62N18O8/c1-6
    6(26-30-24-56-42-38(58-30
    )40(50)62-48(52)64-42)32-
    14-10-28(11-15-32)44(70)6
    0-34(46(72)73)18-20-36(68
    )54-22-8-6-4-3-5-7-9-23-5
    5-37(69)21-19-35(47(74)75
    )61-45(71)29-12-16-33(17-
    13-29)67(2)27-31-25-57-43
    -39(59-31)41(51)63-49(53)
    65-43/h10-17,24-25,34-35H
    ,3-9,18-23,26-27H2,1-2H3,
    (H,54,68)(H,55,69)(H,60,7
    0)(H,61,71)(H,72,73)(H,74
    ,75)(H4,50,52,56,62,64)(H
    4,51,53,57,63,65)/t34-,35
    -/m0/s1;
    FRPAIDUZEKEEIT-PXLJZGITSA-N    		 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)
    N[CH](CCC(=O)NCCCCCCCCCNC(=O)CC[CH](NC(=
    O)c4ccc(cc4)N(C)Cc5cnc6nc(N)nc(N)c6n5)C(
    O)=O)C(O)=O; O=C(O)C(NC(=O)c3ccc(N(Cc1nc
    2c(nc1)nc(nc2N)N)C)cc3)CCC(=O)NCCCCCCCCC
    NC(=O)CCC(C(=O)O)NC(=O)c4ccc(cc4)N(C)Cc5
    nc6c(nc5)nc(nc6N)N; CN(Cc1cnc2nc(N)nc(N)
    c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCC
    CCCCCNC(=O)CC[C@H](NC(=O)c4ccc(cc4)N(C)C
    c5cnc6nc(N)nc(N)c6n5)C(O)=O)C(O)=O; CN(C
    c1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[
    C@@H](CCC(=O)NCCCCCCCCCNC(=O)CC[C@@H](C(
    =O)O)NC(=O)c4ccc(cc4)N(C)Cc5cnc6c(n5)c(n
    c(n6)N)N)C(=O)O; CN(Cc1cnc2c(n1)c(nc(n2)
    N)N)c3ccc(cc3)C(=O)NC(CCC(=O)NCCCCCCCCCN
    C(=O)CCC(C(=O)O)NC(=O)c4ccc(cc4)N(C)Cc5c
    nc6c(n5)c(nc(n6)N)N)C(=O)O    		 (2S,2'S)-5,5'-(nonane-1,9-diyldiimino)bis(2-{[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}-5-oxopentanoic acid) (non-preferred name)
    3181
    2MY
    CHEMBL30106
    ZINC000001577167    		 2 C8 H10 O InChI=1S/C8H10O/c1-6-4-3-
    5-7(2)8(6)9/h3-5,9H,1-2H3;
    NXXYKOUNUYWIHA-UHFFFAOYSA-N    		 Cc1cccc(c1O)C; Oc1c(cccc1C)C; Cc1cccc(C)
    c1O    		 2,6-dimethylphenol
    3182
    2MZ
    CHEMBL293391
    ZINC000008283844    		 2 C4 H6 N2 InChI=1S/C4H6N2/c1-4-5-2-
    3-6-4/h2-3H,1H3,(H,5,6);
    LXBGSDVWAMZHDD-UHFFFAOYSA-N    		 n1ccnc1C; Cc1[nH]ccn1 2-METHYLIMIDAZOLE
    3183
    2N0
    CHEMBL3262777
    ZINC000038285032    		 1 C17 H19 N O InChI=1S/C17H19NO/c1-2-14
    -11-15-16(9-6-10-17(15)19
    )18(14)12-13-7-4-3-5-8-13
    /h3-5,7-8,11H,2,6,9-10,12
    H2,1H3;
    WAZKIRPFJTZRDA-UHFFFAOYSA-N    		 CCc1cc2C(=O)CCCc2n1Cc3ccccc3; CCc1cc2c(n
    1Cc3ccccc3)CCCC2=O; O=C2c1cc(n(c1CCC2)Cc
    3ccccc3)CC    		 1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one
    3184
    2N2
    ZINC000098208211    		 0 C27 H26 N2 O7 S InChI=1S/C27H26N2O7S/c30-
    16-6-9-19-22(13-16)36-23-
    14-17(31)7-10-20(23)25(19
    )18-8-5-15(12-21(18)26(34
    )35)29-27(37)28-11-3-1-2-
    4-24(32)33/h5-10,12-14,25
    ,30-31H,1-4,11H2,(H,32,33
    )(H,34,35)(H2,28,29,37);
    RDYFZBSVNLLBMW-UHFFFAOYSA-N    		 OC(=O)CCCCCNC(=S)Nc1ccc(C2c3ccc(O)cc3Oc4
    cc(O)ccc24)c(c1)C(O)=O; c1cc(c(cc1NC(=S)
    NCCCCCC(=O)O)C(=O)O)C2c3ccc(cc3Oc4c2ccc(
    c4)O)O; O=CCCCCCNC(=S)Nc1ccc(c(C(=O)O)c1
    )C3c4c(Oc2c3ccc(O)c2)cc(O)cc4    		 2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid
    3185
    2N5
    DB05884
    ZINC000038665621    		 3 C20 H21 F N2 O5 S InChI=1S/C20H21FN2O5S/c1-
    11(2)27-17-9-14-16(10-15(
    17)23-29(4,25)26)28-19(18
    (14)20(24)22-3)12-5-7-13(
    21)8-6-12/h5-11,23H,1-4H3
    ,(H,22,24);
    VBRUONUESYTIDA-UHFFFAOYSA-N    		 O=S(=O)(Nc3c(OC(C)C)cc1c(oc(c1C(=O)NC)c2
    ccc(F)cc2)c3)C; CC(C)Oc1cc2c(cc1NS(=O)(=
    O)C)oc(c2C(=O)NC)c3ccc(cc3)F; CNC(=O)c1c
    (oc2cc(N[S](C)(=O)=O)c(OC(C)C)cc12)c3ccc
    (F)cc3    		 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide
    3186
    2N6
    CHEMBL2158581
    ZINC000095572554    		 1 C16 H14 N4 S InChI=1S/C16H14N4S/c1-9-4
    -5-12(10(2)6-9)14-13-11(7
    -17)8-18-15(13)20-16(19-1
    4)21-3/h4-6,8H,1-3H3,(H,1
    8,19,20);
    LXUVFEGNZXPXCA-UHFFFAOYSA-N    		 Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#N;
    N#Cc2c1c(nc(nc1nc2)SC)c3ccc(cc3C)C; CSc
    1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C    		 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    3187
    2N7
    CHEMBL4105584
    DB12225
    ZINC000150340281    		 1 C36 H45 N5 O5 S InChI=1S/C36H45N5O5S/c1-3
    8(2)47(44,45)37-34(42)23-
    10-14-28-31(16-23)40-21-3
    6(35(43)41-24-11-12-25(41
    )20-39(3)19-24)18-30(36)2
    9-17-26(46-4)13-15-27(29)
    33(40)32(28)22-8-6-5-7-9-
    22/h10,13-17,22,24-25,30H
    ,5-9,11-12,18-21H2,1-4H3,
    (H,37,42)/t24-,25+,30-,36
    -/m0/s1;
    ZTTKEBYSXUCBSE-QDFUAKMASA-N    		 CN1C[C@H]2CC[C@@H](C1)N2C(=O)[C@]34C[C@H
    ]3c5cc(ccc5-c6c(c7ccc(cc7n6C4)C(=O)NS(=O
    )(=O)N(C)C)C8CCCCC8)OC; COc1ccc2c(c1)[C@
    @H]3C[C@@]3(Cn4c5cc(ccc5c(C6CCCCC6)c24)C
    (=O)N[S](=O)(=O)N(C)C)C(=O)N7[C@@H]8CC[C
    @H]7CN(C)C8; CN1CC2CCC(C1)N2C(=O)C34CC3c
    5cc(ccc5-c6c(c7ccc(cc7n6C4)C(=O)NS(=O)(=
    O)N(C)C)C8CCCCC8)OC; COc1ccc2c(c1)[CH]3C
    [C]3(Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S
    ](=O)(=O)N(C)C)C(=O)N7[CH]8CC[CH]7CN(C)C
    8; O=S(=O)(N(C)C)NC(=O)c1ccc7c(c1)n6c(c2
    ccc(OC)cc2C5CC5(C(=O)N3C4CCC3CN(C)C4)C6)
    c7C8CCCCC8    		 (1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-carboxamide
    3188
    2N8
    CHEMBL1783734
    ZINC000030691803    		 1 C19 H20 Cl N3 O4 S InChI=1S/C19H20ClN3O4S/c1
    -28(26,27)17-5-3-13(10-16
    (17)20)15(9-12-2-4-14(24)
    8-12)19(25)23-18-11-21-6-
    7-22-18/h3,5-7,10-12,15H,
    2,4,8-9H2,1H3,(H,22,23,25
    )/t12-,15+/m0/s1;
    XEANIURBPHCHMG-SWLSCSKDSA-N    		 O=C(Nc1nccnc1)C(c2ccc(c(Cl)c2)S(=O)(=O)C
    )CC3CC(=O)CC3; CS(=O)(=O)c1ccc(cc1Cl)[C@
    @H](C[C@H]2CCC(=O)C2)C(=O)Nc3cnccn3; C[S
    ](=O)(=O)c1ccc(cc1Cl)[CH](C[CH]2CCC(=O)C
    2)C(=O)Nc3cnccn3; C[S](=O)(=O)c1ccc(cc1C
    l)[C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc3cnccn3
    ; CS(=O)(=O)c1ccc(cc1Cl)C(CC2CCC(=O)C2)C
    (=O)Nc3cnccn3    		 (2R)-2-[3-chloro-4-(methylsulfonyl)phenyl]-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanamide
    3189
    2N9
    ZINC000006656163    		 1 C12 H12 N2 O2 InChI=1S/C12H12N2O2/c1-2-
    16-12(15)9-7-14-10-6-4-3-
    5-8(10)11(9)13/h3-7H,2H2,
    1H3,(H2,13,14);
    IEJDBXDYSPBDTO-UHFFFAOYSA-N    		 CCOC(=O)c1cnc2ccccc2c1N; O=C(OCC)c1c(c2c
    cccc2nc1)N    		 ethyl 4-aminoquinoline-3-carboxylate
    3190
    2NA
    CHEMBL150445
    ZINC000000968147    		 0 C11 H10 O InChI=1S/C11H10O/c12-8-9-
    5-6-10-3-1-2-4-11(10)7-9/
    h1-7,12H,8H2;
    MFGWMAAZYZSWMY-UHFFFAOYSA-N    		 OCc1ccc2ccccc2c1; c1ccc2cc(ccc2c1)CO; OC
    c2ccc1c(cccc1)c2    		 naphthalen-2-ylmethanol;
    Naphthalenemethanol
    3191
    2NB
    ZINC000026895565    		 1 C9 H7 N3 O2 InChI=1S/C9H7N3O2/c10-9-6
    -3-1-2-4-7(6)11-5-8(9)12(
    13)14/h1-5H,(H2,10,11);
    SKPRPEJLFKCOAB-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c(cn2)[N+](=O)[O-])N; Nc1c2
    ccccc2ncc1[N+]([O-])=O; [O-][N+](=O)c1c(
    c2ccccc2nc1)N    		 3-nitroquinolin-4-amine
    3192
    2NC    		 55 C35 H68 N11 O8 InChI=1S/C35H67N11O8/c1-7
    -10-13-23(43-33(53)28(20(
    4)9-3)46-34(54)29(21(5)47
    )42-22(6)48)19-41-25(14-1
    1-8-2)31(51)45-26(16-17-2
    7(36)49)32(52)44-24(30(37
    )50)15-12-18-40-35(38)39/
    h20-21,23-26,28-29,41,47H
    ,7-19H2,1-6H3,(H2,36,49)(
    H2,37,50)(H,42,48)(H,43,5
    3)(H,44,52)(H,45,51)(H,46
    ,54)(H4,38,39,40)/p+1/t20
    -,21+,23-,24-,25-,26-,28-
    ,29-/m0/s1;
    MQPXOVRKKPPKFZ-QYKDHROSSA-O    		 CCCCC(CNC(CCCC)C(=O)NC(CCC(=O)N)C(=O)NC(
    CCCNC(=[NH2+])N)C(=O)N)NC(=O)C(C(C)CC)NC
    (=O)C(C(C)O)NC(=O)C; CCCC[CH](CN[CH](CCC
    C)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N
    )=[NH2+])C(N)=O)NC(=O)[CH](NC(=O)[CH](NC
    (C)=O)[CH](C)O)[CH](C)CC; O=C(NC(C(=O)NC
    (CCCC)CNC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=
    [NH2+])\\N)CCC(=O)N)CCCC)C(C)CC)C(NC(=O)
    C)C(O)C; CCCC[C@@H](CN[C@@H](CCCC)C(=O)N
    [C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[N
    H2+])C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC
    (C)=O)[C@@H](C)O)[C@@H](C)CC; CCCC[C@@H]
    (CN[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)N)C(=
    O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N)NC(=O)[
    C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)
    NC(=O)C    		 N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide;
    p2/NC
    3193
    2ND
    CHEMBL1229971
    DB02380
    ZINC000012493443    		 1 C10 H12 N4 O4 InChI=1S/C10H12N4O4/c15-2
    -6-5(16)1-7(18-6)14-4-13-
    8-9(14)11-3-12-10(8)17/h3
    -7,15-16H,1-2H2,(H,11,12,
    17)/t5-,6+,7+/m0/s1;
    VGONTNSXDCQUGY-RRKCRQDMSA-N    		 OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC=Nc23;
    c1nc2c(n1C3CC(C(O3)CO)O)N=CNC2=O; OC[C@
    H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC=Nc23;
    c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=C
    NC2=O; O=C1c2ncn(c2N=CN1)C3OC(C(O)C3)CO    		 2'-DEOXYINOSINE
    3194
    2NE
    ZINC000096068394    		 39 C28 H40 N7 O18 P3 S InChI=1S/C28H40N7O18P3S/c
    1-28(2,22(39)25(40)31-8-7
    -18(37)30-9-10-57-27(41)1
    5-5-3-4-6-16(15)36)12-50-
    56(47,48)53-55(45,46)49-1
    1-17-21(52-54(42,43)44)20
    (38)26(51-17)35-14-34-19-
    23(29)32-13-33-24(19)35/h
    3-6,13-14,17,20-22,26,36,
    38-39H,7-12H2,1-2H3,(H,30
    ,37)(H,31,40)(H,45,46)(H,
    47,48)(H2,29,32,33)(H2,42
    ,43,44)/t17-,20-,21-,22+,
    26-/m1/s1;
    YTKKDFTVSNSVEE-TYHXJLICSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4ccccc
    4O; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(
    =O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C
    (O)C3OP(=O)(O)O)c4ccccc4O; CC(C)(COP(=O)
    (O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](
    O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=
    O)NCCC(=O)NCCSC(=O)c4ccccc4O)O; CC(C)(CO
    P(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2nc
    nc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=
    O)c4ccccc4O)O; CC(C)(CO[P](O)(=O)O[P](O)
    (=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O
    )(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NC
    CC(=O)NCCSC(=O)c4ccccc4O    		 Salicylyl CoA
    3195
    2NF    		 3 C21 H26 F N7 O13 P2 InChI=1S/C21H26FN7O13P2/c
    22-12-14(30)10(40-20(12)2
    8-3-1-2-9(4-28)18(24)33)5
    -38-43(34,35)42-44(36,37)
    39-6-11-15(31)16(32)21(41
    -11)29-8-27-13-17(23)25-7
    -26-19(13)29/h1-4,7-8,10-
    12,14-16,20-21,30-32H,5-6
    H2,(H5-,23,24,25,26,33,34
    ,35,36,37)/t10-,11-,12-,1
    4-,15-,16-,20-,21-/m1/s1;
    JSGNSBZQCQQLEF-OZCXFSBSSA-N    		 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP
    (=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O
    )F)C(=O)N; NC(=O)c1ccc[n+](c1)[C@@H]2O[C
    @H](CO[P]([O-])(=O)O[P](O)(=O)OC[C@H]3O[
    C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[
    C@@H](O)[C@H]2F; NC(=O)c1ccc[n+](c1)[CH]
    2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3
    O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH
    ](O)[CH]2F; c1cc(c[n+](c1)[C@H]2[C@@H]([
    C@@H]([C@H](O2)COP(=O)([O-])O[P@](=O)(O)
    OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4n
    cnc5N)O)O)O)F)C(=O)N    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1yl)- 3-fluoro-,4- hydroxyoxolan-2-yl]methyl phosphate;
    nicotinamide 2'-deoxy-2'-fluororibofuranosyl adenine dinucleotide
    3196
    2NG
    ZINC000212413915    		 8 C25 H19 N3 O10 S2 InChI=1S/C25H19N3O10S2/c1
    -14-8-9-16(13-20(14)27-24
    (29)15-4-2-5-17(12-15)28(
    31)32)25(30)26-19-10-11-2
    1(39(33,34)35)18-6-3-7-22
    (23(18)19)40(36,37)38/h2-
    13H,1H3,(H,26,30)(H,27,29
    )(H,33,34,35)(H,36,37,38);
    HRJXRQKWGJTVEE-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc(c1)C(=O)Nc2c(ccc(c2)C
    (=O)Nc3ccc(c4cccc(c34)S(=O)(=O)O)S(=O)(=
    O)O)C; Cc1ccc(cc1NC(=O)c2cccc(c2)[N+](=O
    )[O-])C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)O)
    S(=O)(=O)O; Cc1ccc(cc1NC(=O)c2cccc(c2)[N
    +]([O-])=O)C(=O)Nc3ccc(c4cccc(c34)[S](O)
    (=O)=O)[S](O)(=O)=O    		 4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid
    3197
    2NH
    ZINC000024638927    		 2 C36 H62 N4 O6 S2 InChI=1S/C36H62N4O6S2/c1-
    11-27(8)32(35(44)38-29(36
    (45)46)19-20-47-10)40-34(
    43)31(24(4)5)39-33(42)30(
    37-28(9)41)22-48-21-18-26
    (7)17-13-16-25(6)15-12-14
    -23(2)3/h14,16,18,24,27,2
    9-32H,11-13,15,17,19-22H2
    ,1-10H3,(H,37,41)(H,38,44
    )(H,39,42)(H,40,43)(H,45,
    46)/b25-16+,26-18+/t27-,2
    9-,30-,31-,32-/m0/s1;
    LZZSZMJTHYOSLN-UNXIWMFYSA-N    		 CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]
    (CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)NC(C)=O)
    C(C)C)C(=O)N[C@@H](CCSC)C(O)=O; CCC(C)C(
    C(=O)NC(CCSC)C(=O)O)NC(=O)C(C(C)C)NC(=O)
    C(CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C; CC
    [C@H](C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)
    NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSC\C=C(/C
    )\CC\C=C(/C)\CCC=C(C)C)NC(=O)C; O=C(NC(C
    (=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCSC)C(C)C
    C)C(C)C)CSC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
    )C; CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](
    CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(C)=O)C(C)C
    )C(=O)N[CH](CCSC)C(O)=O    		 N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL]-L-CYSTEINYL-D-VALYL-L-ISOLEUCYL-L-METHIONINE
    3198
    2NI
    CHEMBL200435
    DB06971
    ZINC000016051742    		 1 C17 H17 N3 O3 InChI=1S/C17H17N3O3/c1-20
    (17(21)19-22)10-11-23-16-
    8-6-15(7-9-16)14-4-2-13(1
    2-18)3-5-14/h2-9,22H,10-1
    1H2,1H3,(H,19,21);
    GVMUNGGWXRKCEU-UHFFFAOYSA-N    		 CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO; N
    #Cc2ccc(c1ccc(OCCN(C(=O)NO)C)cc1)cc2    		 N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA
    3199
    2NJ
    ZINC000000173231    		 1 C16 H16 N2 O InChI=1S/C16H16N2O/c1-18-
    15-10-6-5-9-13(15)17-14(1
    1-16(18)19)12-7-3-2-4-8-1
    2/h2-10,14,17H,11H2,1H3/t
    14-/m0/s1;
    FHOSJKIPIAZPJP-AWEZNQCLSA-N    		 CN1c2ccccc2NC(CC1=O)c3ccccc3; CN1c2ccccc
    2N[C@@H](CC1=O)c3ccccc3; CN1C(=O)C[C@H](
    Nc2ccccc12)c3ccccc3; O=C3N(c1ccccc1NC(c2
    ccccc2)C3)C; CN1C(=O)C[CH](Nc2ccccc12)c3
    ccccc3    		 (4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
    3200
    2NK
    CHEMBL3604793
    ZINC000098208213    		 1 C22 H21 F2 N3 O InChI=1S/C22H21F2N3O/c1-2
    6-8-10-27(11-9-26)17-4-2-
    15(3-5-17)18-6-7-25-14-19
    (18)16-12-20(23)22(28)21(
    24)13-16/h2-7,12-14,28H,8
    -11H2,1H3;
    IKUFKDGKRLMXEX-UHFFFAOYSA-N    		 Fc1cc(cc(F)c1O)c2cnccc2c3ccc(cc3)N4CCN(C
    )CC4; CN1CCN(CC1)c2ccc(cc2)c3ccncc3c4cc(
    c(c(c4)F)O)F; CN1CCN(CC1)c2ccc(cc2)c3ccn
    cc3c4cc(F)c(O)c(F)c4    		 2,6-difluoro-4-{4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl}phenol
    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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