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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
    3201
    2NL
    ZINC000098208214    		 2 C14 H14 Cl N3 O2 InChI=1S/C14H14ClN3O2/c1-
    16-14(19)9-20-12-4-2-3-11
    (8-12)18-13-7-10(15)5-6-1
    7-13/h2-8H,9H2,1H3,(H,16,
    19)(H,17,18);
    CPVIJBMDWOGCHR-UHFFFAOYSA-N    		 O=C(NC)COc2cc(Nc1nccc(Cl)c1)ccc2; CNC(=O
    )COc1cccc(Nc2cc(Cl)ccn2)c1; CNC(=O)COc1c
    ccc(c1)Nc2cc(ccn2)Cl    		 2-{3-[(4-chloropyridin-2-yl)amino]phenoxy}-N-methylacetamide
    3202
    2NM    		 2 C11 H9 F3 N2 O InChI=1S/C11H9F3N2O/c1-17
    -8-4-2-3-7(5-8)9-6-10(16-
    15-9)11(12,13)14/h2-6H,1H
    3,(H,15,16);
    ZYXHXNGIOSVJRA-UHFFFAOYSA-N    		 COc1cccc(c1)c2cc([nH]n2)C(F)(F)F; FC(F)(
    F)c1cc(nn1)c2cc(OC)ccc2    		 3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
    3203
    2NO
    CHEMBL1161681
    DB09112    		 1 N O2 InChI=1S/HNO2/c2-1-3/h(H,
    2,3);
    IOVCWXUNBOPUCH-UHFFFAOYSA-N    		 ON=O; [O]N=O; N(=O)[O] NITROGEN DIOXIDE
    3204
    2NP
    DB02892
    ZINC000002046788    		 1 C8 H13 N O4 InChI=1S/C8H13NO4/c1-5(7(
    10)11)3-2-4-6(9)8(12)13/h
    6H,1-4,9H2,(H,10,11)(H,12
    ,13)/t6-/m0/s1;
    SGAIRWMSXVAPOO-LURJTMIESA-N    		 C=C(CCCC(C(=O)O)N)C(=O)O; C=C(CCC[C@@H](
    C(=O)O)N)C(=O)O; N[CH](CCCC(=C)C(O)=O)C(
    O)=O; N[C@@H](CCCC(=C)C(O)=O)C(O)=O; O=C
    (O)/C(=C)CCCC(N)C(=O)O    		 L-2-AMINO-6-METHYLENE-PIMELIC ACID
    3205
    2NQ
    CHEMBL1738719
    ZINC000066156936    		 1 C24 H20 Cl F N4 O3 S InChI=1S/C24H20ClFN4O3S/c
    25-24-22(29-34(31,32)19-4
    -2-18(26)3-5-19)14-17(15-
    28-24)16-1-6-21-20(13-16)
    23(7-8-27-21)30-9-11-33-1
    2-10-30/h1-8,13-15,29H,9-
    12H2;
    RTARVPHTCQRSDW-UHFFFAOYSA-N    		 Fc1ccc(cc1)[S](=O)(=O)Nc2cc(cnc2Cl)c3ccc
    4nccc(N5CCOCC5)c4c3; c1cc(ccc1F)S(=O)(=O
    )Nc2cc(cnc2Cl)c3ccc4c(c3)c(ccn4)N5CCOCC5
    ; Fc1ccc(cc1)S(=O)(=O)Nc2cc(cnc2Cl)c4cc3
    c(ccnc3cc4)N5CCOCC5    		 N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide
    3206
    2NR
    CHEMBL3297945
    ZINC000098208216    		 1 C23 H21 F N2 O5 InChI=1S/C23H21FN2O5/c1-2
    7-17-10-6-8-15(24)20(17)1
    4-7-5-9-16-21(14)31-23(26
    -16)25-13-11-18(28-2)22(3
    0-4)19(12-13)29-3/h5-12H,
    1-4H3,(H,25,26);
    ZDYXRELDNKSUBF-UHFFFAOYSA-N    		 COc1cc(Nc2oc3c(cccc3c4c(F)cccc4OC)n2)cc(
    OC)c1OC; Fc4cccc(OC)c4c1cccc2nc(oc12)Nc3
    cc(OC)c(OC)c(OC)c3; COc1cccc(c1c2cccc3c2
    oc(n3)Nc4cc(c(c(c4)OC)OC)OC)F    		 7-(2-fluoro-6-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
    3207
    2NS
    CHEMBL3298194
    ZINC000098208217    		 1 C23 H20 N4 O4 InChI=1S/C23H20N4O4/c1-28
    -18-10-13(11-19(29-2)22(1
    8)30-3)26-23-27-17-9-5-7-
    15(21(17)31-23)14-6-4-8-1
    6-20(14)25-12-24-16/h4-12
    H,1-3H3,(H,24,25)(H,26,27
    );
    ZWUCWBYYVLQXEP-UHFFFAOYSA-N    		 COc1cc(Nc2oc3c(cccc3c4cccc5nc[nH]c45)n2)
    cc(OC)c1OC; COc1cc(cc(c1OC)OC)Nc2nc3cccc
    (c3o2)c4cccc5c4[nH]cn5; O(c1cc(cc(OC)c1O
    C)Nc2nc3cccc(c3o2)c5cccc4ncnc45)C    		 7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
    3208
    2NT
    ZINC000058638396    		 0 C13 H22 N3 O11 P InChI=1S/C13H22N3O11P/c1-
    7-4-16(13(20)15-11(7)19)1
    2-10(24-2-3-25-14-6-17)9(
    18)8(27-12)5-26-28(21,22)
    23/h4,8-10,12,14,17-18H,2
    -3,5-6H2,1H3,(H,15,19,20)
    (H2,21,22,23)/t8-,9-,10-,
    12-/m1/s1;
    FVJMEWQZKWJLGQ-DNRKLUKYSA-N    		 CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[
    CH]2OCCONCO)C(=O)NC1=O; CC1=CN([C@@H]2O[
    C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2OCCONC
    O)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2C(C(C(
    O2)COP(=O)(O)O)O)OCCONCO; O=C1NC(=O)N(C=
    C1C)C2OC(C(O)C2OCCONCO)COP(=O)(O)O; CC1=
    CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](
    O2)COP(=O)(O)O)O)OCCONCO    		 2'-O-[2-[HYDROXY(METHYLENEAMINO)OXY]ETHYL THYMIDINE-5'-MONOPHOSPHATE
    3209
    2NU
    ZINC000049306719    		 4 C9 H12 Br N3 O InChI=1S/C9H12BrN3O/c1-12
    (8-2-3-8)9(14)6-13-5-7(10
    )4-11-13/h4-5,8H,2-3,6H2,
    1H3;
    WFHPYRQFVJBTSS-UHFFFAOYSA-N    		 CN(C1CC1)C(=O)Cn2cc(Br)cn2; CN(C1CC1)C(=
    O)Cn2cc(cn2)Br    		 2-(4-bromanylpyrazol-1-yl)-~{N}-cyclopropyl-~{N}-methyl-ethanamide
    3210
    2NV
    ZINC000098208218    		 8 C13 H29 N O5 InChI=1S/C13H29NO5/c1-3-1
    5-4-5-16-6-7-17-8-9-18-10
    -11-19-12-13(2)14/h13H,3-
    12,14H2,1-2H3/t13-/m1/s1;
    LPPZTQZWMYYVLK-CYBMUJFWSA-N    		 NC(C)COCCOCCOCCOCCOCC; CCOCCOCCOCCOCCOC[
    CH](C)N; CCOCCOCCOCCOCCOC[C@@H](C)N; CCO
    CCOCCOCCOCCOCC(C)N    		 3,6,9,12,15-pentaoxaoctadecan-17-amine;
    Jeffamine ED-2001
    3211
    2NW
    ZINC000000331160    		 1 C9 H7 Br N2 InChI=1S/C9H7BrN2/c10-7-5
    -12-8-4-2-1-3-6(8)9(7)11/
    h1-5H,(H2,11,12);
    TYGUEEGQSYNEHB-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c(cn2)Br)N; Nc1c(Br)cnc2ccc
    cc12; Brc1c(c2ccccc2nc1)N    		 3-bromoquinolin-4-amine
    3212
    2NX
    ZINC000013739037    		 1 C9 H12 N O4 P InChI=1S/C9H12NO4P/c1-13-
    15(12,14-2)10-9(11)8-6-4-
    3-5-7-8/h3-7H,1-2H3,(H,10
    ,11,12);
    IJZVLPFIUWFOFA-UHFFFAOYSA-N    		 COP(=O)(NC(=O)c1ccccc1)OC; O=C(NP(=O)(OC
    )OC)c1ccccc1; CO[P](=O)(NC(=O)c1ccccc1)O
    C    		 dimethyl benzoylphosphoramidate
    3213
    2NY    		 1 C12 H16 N4 InChI=1S/C12H16N4/c1-3-16
    (4-2)12-14-10-8-6-5-7-9(1
    0)11(13)15-12/h5-8H,3-4H2
    ,1-2H3,(H2,13,14,15);
    JJINOCDZQXZAML-UHFFFAOYSA-N    		 n2c1c(cccc1)c(nc2N(CC)CC)N; CCN(CC)c1nc2
    ccccc2c(n1)N; CCN(CC)c1nc(N)c2ccccc2n1    		 N~2~,N~2~-diethylquinazoline-2,4-diamine
    3214
    2NZ
    ZINC000034979991    		 2 C10 H10 N2 O InChI=1S/C10H10N2O/c1-8(1
    3)6-12-7-11-9-4-2-3-5-10(
    9)12/h2-5,7H,6H2,1H3;
    LKIVJBZMVMCCCL-UHFFFAOYSA-N    		 CC(=O)Cn1cnc2c1cccc2; CC(=O)Cn1cnc2ccccc
    12; O=C(C)Cn1c2ccccc2nc1    		 1-(1H-benzimidazol-1-yl)propan-2-one
    3215
    2O0
    CHEMBL1895548
    ZINC000000203341    		 1 C10 H11 N3 O InChI=1S/C10H11N3O/c11-10
    (14)5-6-13-7-12-8-3-1-2-4
    -9(8)13/h1-4,7H,5-6H2,(H2
    ,11,14);
    UTOCMNYFMMLILL-UHFFFAOYSA-N    		 NC(=O)CCn1cnc2ccccc12; c1ccc2c(c1)ncn2CC
    C(=O)N; O=C(N)CCn1c2ccccc2nc1    		 3-(1H-benzimidazol-1-yl)propanamide
    3216
    2O1
    ZINC000000519712    		 1 C12 H10 N2 O InChI=1S/C12H10N2O/c15-11
    -5-6-13-12-8-3-1-2-4-10(8
    )14-7-9(11)12/h1-4,7,13H,
    5-6H2;
    PTMYWDHBZAMKMN-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c(cn2)C(=O)CCN3; O=C1CCNc2c
    1cnc3ccccc23; O=C3c2cnc1ccccc1c2NCC3    		 2,3-dihydrobenzo[h][1,6]naphthyridin-4(1H)-one
    3217
    2O2
    ZINC000263620255    		 4 C18 H20 N2 O11 P2 InChI=1S/C18H20N2O11P2/c2
    1-16-11(6-7-32(23,24)25)9
    -20(17(22)19-16)15-8-13-1
    4(30-15)10-29-18(31-13,33
    (26,27)28)12-4-2-1-3-5-12
    /h1-7,9,13-15H,8,10H2,(H,
    19,21,22)(H2,23,24,25)(H2
    ,26,27,28)/b7-6+/t13-,14-
    ,15-,18-/m1/s1;
    AYSYVLQGVXZPIY-OAIWFRFLSA-N    		 c1ccc(cc1)[C@]2(OC[C@@H]3[C@H](O2)C[C@@H
    ](O3)N4C=C(C(=O)NC4=O)/C=C/P(=O)(O)O)P(=
    O)(O)O; O[P](O)(=O)/C=C/C1=CN([C@H]2C[C@
    H]3O[C@](OC[C@H]3O2)(c4ccccc4)[P](O)(O)=
    O)C(=O)NC1=O; O=P(O)(O)/C=C/C1=CN(C(=O)N
    C1=O)C4OC2C(OC(OC2)(c3ccccc3)P(=O)(O)O)C
    4; c1ccc(cc1)C2(OCC3C(O2)CC(O3)N4C=C(C(=
    O)NC4=O)C=CP(=O)(O)O)P(=O)(O)O; O[P](O)(
    =O)C=CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c
    4ccccc4)[P](O)(O)=O)C(=O)NC1=O    		 1-{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-[(E)-2-phosphonoethenyl]pyrimidine-2,4(1H,3H)-dione
    3218
    2O3
    CHEMBL4216748
    ZINC000095920545    		 1 C22 H26 N4 O2 InChI=1S/C22H26N4O2/c1-15
    -21(27)25-18-10-4-9-17(20
    (18)24-15)22(28)23-12-6-1
    4-26-13-5-8-16-7-2-3-11-1
    9(16)26/h2-4,7,9-11,15,24
    H,5-6,8,12-14H2,1H3,(H,23
    ,28)(H,25,27)/t15-/m1/s1;
    XBNNWBHEMSYHTJ-OAHLLOKOSA-N    		 C[CH]1Nc2c(NC1=O)cccc2C(=O)NCCCN3CCCc4cc
    ccc34; C[C@H]1Nc2c(NC1=O)cccc2C(=O)NCCCN
    3CCCc4ccccc34; C[C@@H]1C(=O)Nc2cccc(c2N1
    )C(=O)NCCCN3CCCc4c3cccc4; O=C2Nc1cccc(c1
    NC2C)C(=O)NCCCN4c3ccccc3CCC4; CC1C(=O)Nc
    2cccc(c2N1)C(=O)NCCCN3CCCc4c3cccc4    		 (3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
    3219
    2O4
    CHEMBL3752296
    ZINC000095920544    		 1 C23 H28 N4 O3 InChI=1S/C23H28N4O3/c1-15
    -22(28)26-19-8-3-7-18(21(
    19)25-15)23(29)24-11-5-13
    -27-12-4-6-16-9-10-17(30-
    2)14-20(16)27/h3,7-10,14-
    15,25H,4-6,11-13H2,1-2H3,
    (H,24,29)(H,26,28)/t15-/m
    1/s1;
    FBGWKDHQIRVFSD-OAHLLOKOSA-N    		 COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)[C@@H
    ](C)Nc34)c2c1; CC1C(=O)Nc2cccc(c2N1)C(=O
    )NCCCN3CCCc4c3cc(cc4)OC; COc1ccc2CCCN(CC
    CNC(=O)c3cccc4NC(=O)[CH](C)Nc34)c2c1; C[
    C@@H]1C(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4
    c3cc(cc4)OC; O=C2Nc1cccc(c1NC2C)C(=O)NCC
    CN4c3cc(OC)ccc3CCC4    		 (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
    3220
    2O5
    CHEMBL3315251
    ZINC000143245588    		 1 C20 H17 Cl N4 O2 InChI=1S/C20H17ClN4O2/c21
    -15-3-1-2-14(11-15)19-23-
    18(13-6-7-13)24-20(25-19)
    22-16-8-4-12(5-9-16)10-17
    (26)27/h1-5,8-9,11,13H,6-
    7,10H2,(H,26,27)(H,22,23,
    24,25);
    CJQFUKZLNADPJB-UHFFFAOYSA-N    		 O=C(O)Cc1ccc(cc1)Nc2nc(nc(n2)C3CC3)c4ccc
    c(Cl)c4; OC(=O)Cc1ccc(Nc2nc(nc(n2)c3cccc
    (Cl)c3)C4CC4)cc1; c1cc(cc(c1)Cl)c2nc(nc(
    n2)Nc3ccc(cc3)CC(=O)O)C4CC4    		 (4-{[4-(3-chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino}phenyl)acetic acid
    3221
    2O6
    ZINC000039470954    		 1 C8 H5 F3 N2 O InChI=1S/C8H5F3N2O/c9-8(1
    0,11)4-1-2-6-5(3-4)7(12)1
    3-14-6/h1-3H,(H2,12,13);
    LSKOZQNIAMSAIB-UHFFFAOYSA-N    		 c1cc2c(cc1C(F)(F)F)c(no2)N; Nc1noc2ccc(c
    c12)C(F)(F)F; FC(F)(F)c2cc1c(onc1N)cc2    		 5-(trifluoromethyl)-1,2-benzoxazol-3-amine
    3222
    2O7
    CHEMBL232942
    DB06972
    ZINC000016052276    		 1 C22 H15 Cl2 N3 O InChI=1S/C22H15Cl2N3O/c23
    -17-8-16(9-18(24)10-17)20
    -19(13-26)22(6-1-7-27(22)
    21(20)28)11-14-2-4-15(12-
    25)5-3-14/h2-5,8-10H,1,6-
    7,11H2/t22-/m0/s1;
    TZCXQSNBTXDAJG-QFIPXVFZSA-N    		 Clc1cc(Cl)cc(c1)C2=C(C#N)[C]3(CCCN3C2=O)
    Cc4ccc(cc4)C#N; Clc4cc(C=1C(=O)N3C(C=1C#
    N)(Cc2ccc(C#N)cc2)CCC3)cc(Cl)c4; Clc1cc(
    Cl)cc(c1)C2=C(C#N)[C@]3(CCCN3C2=O)Cc4ccc
    (cc4)C#N; c1cc(ccc1CC23CCCN2C(=O)C(=C3C#
    N)c4cc(cc(c4)Cl)Cl)C#N; c1cc(ccc1C[C@]23
    CCCN2C(=O)C(=C3C#N)c4cc(cc(c4)Cl)Cl)C#N    		 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7A-tetrahydro-1H-pyrrolo[1,2-A]pyrrole-7-carbonitrile;
    (7aS)-7a-(4-cyanobenzyl)-6-(3,5-dichlorophenyl)-5-oxo-2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carbonitrile
    3223
    2O8
    ZINC000003306788    		 2 C8 H6 F3 N O S InChI=1S/C8H6F3NOS/c9-8(1
    0,11)14-6-3-1-5(2-4-6)7(1
    2)13/h1-4H,(H2,12,13);
    ILYWYSLTZOUSID-UHFFFAOYSA-N    		 NC(=O)c1ccc(SC(F)(F)F)cc1; FC(F)(F)Sc1cc
    c(cc1)C(=O)N; c1cc(ccc1C(=O)N)SC(F)(F)F    		 4-[(trifluoromethyl)sulfanyl]benzamide
    3224
    2OA    		 0 C10 H16 N5 O12 P3 InChI=1/C10H16N5O12P3/c11
    -9-8-10(13-3-12-9)15(4-14
    -8)7-1-5(16)6(25-7)2-24-2
    9(20,21)27-30(22,23)26-28
    (17,18)19/h3-7,16H,1-2H2,
    (H,20,21)(H,22,23)(H2,11,
    12,13)(H2,17,18,19)/t5-,6
    +,7+/m0/s1/f/h17-18,20,22
    H,11H2;
    SUYVUBYJARFZHO-NMFACBEJDB    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3; c1nc(c
    2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]
    3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O
    )(O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)[C@H
    ]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)
    (=O)O[P](O)(O)=O)O3; O=P(O)(O)OP(=O)(O)O
    P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O    		 2'DEOXYADENOSINE-5'-TRIPHOSPHATE
    3225
    2OB
    CHEMBL1097567
    ZINC000008437791    		 6 C45 H78 O2 InChI=1S/C45H78O2/c1-7-8-
    9-10-11-12-13-14-15-16-17
    -18-19-20-21-25-43(46)47-
    38-30-32-44(5)37(34-38)26
    -27-39-41-29-28-40(36(4)2
    4-22-23-35(2)3)45(41,6)33
    -31-42(39)44/h14-15,26,35
    -36,38-42H,7-13,16-25,27-
    34H2,1-6H3/b15-14-/t36-,3
    8+,39+,40-,41+,42+,44+,45
    -/m1/s1;
    RJECHNNFRHZQKU-RMUVNZEASA-N    		 O=C(OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC
    1)(C)CCC23)C4)C)CCCCCCC\C=C/CCCCCCCC; CC
    CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3
    CC=C2C1)CCC4C(C)CCCC(C)C)C)C; CCCCCCCCC=
    CCCCCCCCC(=O)O[CH]1CC[C]2(C)[CH]3CC[C]4(
    C)[CH](CC[CH]4[CH]3CC=C2C1)[CH](C)CCCC(C
    )C; CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C
    @]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@
    H]3CC=C2C1)[C@H](C)CCCC(C)C; CCCCCCCC\C=
    C/CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C
    @]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](
    C)CCCC(C)C)C)C    		 CHOLESTERYL OLEATE;
    (3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCTADEC-9-ENOATE
    3226
    2OD
    CHEMBL3109630
    ZINC000095921314    		 4 C19 H27 N3 O2 InChI=1S/C19H27N3O2/c1-23
    -16-12-14-15(21-18(20)19(
    14)6-4-7-19)13-17(16)24-1
    1-5-10-22-8-2-3-9-22/h12-
    13H,2-11H2,1H3,(H2,20,21);
    BKCDJTRMYWSXMC-UHFFFAOYSA-N    		 O(c2cc1N=C(N)C3(c1cc2OC)CCC3)CCCN4CCCC4;
    COc1cc2c(cc1OCCCN3CCCC3)N=C(N)C24CCC4;
    COc1cc2c(cc1OCCCN3CCCC3)N=C(C24CCC4)N    		 5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]spiro[cyclobutane-1,3'-indol]-2'-amine
    3227
    2OE
    CHEMBL2178856
    ZINC000095576518    		 1 C18 H15 N O2 InChI=1S/C18H15NO2/c1-13-
    10-17(21-16-9-5-8-15(20)1
    1-16)12-18(19-13)14-6-3-2
    -4-7-14/h2-12,20H,1H3;
    SJHYRSDSTDNDIP-UHFFFAOYSA-N    		 O(c1cccc(O)c1)c2cc(nc(c2)C)c3ccccc3; Cc1
    cc(Oc2cccc(O)c2)cc(n1)c3ccccc3; Cc1cc(cc
    (n1)c2ccccc2)Oc3cccc(c3)O    		 3-[(2-methyl-6-phenylpyridin-4-yl)oxy]phenol
    3228
    2OF    		 0 Fe H4 O2 InChI=1/Fe.2H2O/h;2*1H2/q
    +2;;/rFeH4O2/c2-1-3/h2-3H
    2/q+2;
    NCNCGGDMXMBVIA-AQMPOSBLAQ    		 [OH2][Fe+2][OH2]; O|[Fe++]|O FERROUS ION, 2 WATERS COORDINATED
    3229
    2OG    		 0 C5 H6 O5 InChI=1/C5H6O5/c6-3(5(9)1
    0)1-2-4(7)8/h1-2H2,(H,7,8
    )(H,9,10)/f/h7,9H;
    KPGXRSRHYNQIFN-AUDIXQRPCH    		 O=C(O)C(=O)CCC(=O)O; C(CC(=O)O)C(=O)C(=O
    )O; OC(=O)CCC(=O)C(O)=O    		 2-OXO-GLUTARIC ACID
    3230
    2OH
    CHEMBL418971
    DB06973
    ZINC000000056434    		 13 C15 H16 O2 InChI=1S/C15H16O2/c1-15(2
    ,11-3-7-13(16)8-4-11)12-5
    -9-14(17)10-6-12/h3-10,16
    -17H,1-2H3;
    IISBACLAFKSPIT-UHFFFAOYSA-N    		 Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C; CC(C)(c1c
    cc(cc1)O)c2ccc(cc2)O; CC(C)(c1ccc(O)cc1)
    c2ccc(O)cc2    		 4,4'-PROPANE-2,2-DIYLDIPHENOL;
    4,4'-ISOPROPYLIDENEDIPHENOL;
    BISPHENOL A
    3231
    2OI    		 1 C19 H17 Cl N2 O2 InChI=1S/C19H17ClN2O2/c1-
    24-16-7-6-14-17-13(8-9-21
    -19(14)23)15(22-18(16)17)
    10-11-2-4-12(20)5-3-11/h2
    -7,22H,8-10H2,1H3,(H,21,2
    3);
    BBDGBXJCUOGYNT-UHFFFAOYSA-N    		 COc1ccc2c3c1[nH]c(c3CCNC2=O)Cc4ccc(cc4)C
    l; COc1ccc2C(=O)NCCc3c(Cc4ccc(Cl)cc4)[nH
    ]c1c23    		 2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
    3232
    2OJ
    CHEMBL3343300
    ZINC000150340312    		 1 C40 H50 Cl N3 O14 S InChI=1S/C40H50ClN3O14S/c
    1-22(2)44-15-13-27(14-16-
    44)39(49)42-35-29(9-7-10-
    30(35)53-20-28-19-31(58-4
    3-28)33-11-12-34(41)59-33
    )50-17-8-18-51-40-38(56-2
    6(6)48)37(55-25(5)47)36(5
    4-24(4)46)32(57-40)21-52-
    23(3)45/h7,9-12,19,22,27,
    32,36-38,40H,8,13-18,20-2
    1H2,1-6H3,(H,42,49)/t32-,
    36-,37+,38-,40-/m1/s1;
    GNVQZTIXGHEXLF-NIURAOKHSA-N    		 CC(C)N1CCC(CC1)C(=O)Nc2c(OCCCO[C@@H]3O[C
    @H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=
    O)[C@H]3OC(C)=O)cccc2OCc4cc(on4)c5sc(Cl)
    cc5; Clc5sc(c1onc(c1)COc4cccc(OCCCOC2OC(
    COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)c
    4NC(=O)C3CCN(C(C)C)CC3)cc5; CC(C)N1CCC(C
    C1)C(=O)Nc2c(cccc2OCc3cc(on3)c4ccc(s4)Cl
    )OCCCOC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=
    O)C)OC(=O)C; CC(C)N1CCC(CC1)C(=O)Nc2c(OC
    CCO[CH]3O[CH](COC(C)=O)[CH](OC(C)=O)[CH]
    (OC(C)=O)[CH]3OC(C)=O)cccc2OCc4cc(on4)c5
    sc(Cl)cc5; CC(C)N1CCC(CC1)C(=O)Nc2c(cccc
    2OCc3cc(on3)c4ccc(s4)Cl)OCCCO[C@H]5[C@@H
    ]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C
    )OC(=O)C)OC(=O)C    		 N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide
    3233
    2OK
    CHEMBL2178862
    ZINC000095572133    		 4 C21 H21 N O3 InChI=1S/C21H21NO3/c1-14-
    9-18(24-4)12-19(10-14)25-
    20-11-15(2)22-21(13-20)16
    -5-7-17(23-3)8-6-16/h5-13
    H,1-4H3;
    WAAJEIGWGSZNPQ-UHFFFAOYSA-N    		 Cc1cc(cc(c1)Oc2cc(nc(c2)c3ccc(cc3)OC)C)O
    C; COc1ccc(cc1)c2cc(Oc3cc(C)cc(OC)c3)cc(
    C)n2; O(c1cc(cc(OC)c1)C)c2cc(nc(c2)C)c3c
    cc(OC)cc3    		 4-(3-methoxy-5-methylphenoxy)-2-(4-methoxyphenyl)-6-methylpyridine
    3234
    2OL
    CHEMBL3128042
    ZINC000098208220    		 2 C22 H26 N6 O2 InChI=1S/C22H26N6O2/c1-30
    -14-13-25-21-26-17-6-5-16
    (7-11-22(29)9-3-2-4-10-22
    )15-18(17)28(21)19-8-12-2
    4-20(23)27-19/h5-6,8,12,1
    5,29H,2-4,9-10,13-14H2,1H
    3,(H,25,26)(H2,23,24,27);
    RZXMIHOUHYSGJO-UHFFFAOYSA-N    		 COCCNc1nc2ccc(cc2n1c3ccnc(N)n3)C#CC4(O)C
    CCCC4; OC4(C#Cc1ccc2nc(NCCOC)n(c2c1)c3nc
    (ncc3)N)CCCCC4; COCCNc1nc2ccc(cc2n1c3ccn
    c(n3)N)C#CC4(CCCCC4)O    		 1-({1-(2-aminopyrimidin-4-yl)-2-[(2-methoxyethyl)amino]-1H-benzimidazol-6-yl}ethynyl)cyclohexanol
    3235
    2OM
    ZINC000058633028    		 24 C10 H15 N2 O11 P InChI=1S/C10H15N2O11P/c13
    -5-1-3(9(16)17)12(10(18)1
    1-5)8-7(15)6(14)4(23-8)2-
    22-24(19,20)21/h3-4,6-8,1
    4-15H,1-2H2,(H,16,17)(H,1
    1,13,18)(H2,19,20,21)/t3-
    ,4-,6-,7-,8-/m1/s1;
    ZVESSEXVBFSYOC-NFTAXOAUSA-N    		 C1C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)
    O)O)C(=O)O; C1[C@@H](N(C(=O)NC1=O)[C@H]2
    [C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C
    (=O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO
    [P](O)(O)=O)N2[C@H](CC(=O)NC2=O)C(O)=O;
    O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2
    [CH](CC(=O)NC2=O)C(O)=O; O=C(O)C1N(C(=O)
    NC(=O)C1)C2OC(C(O)C2O)COP(=O)(O)O    		 5,6-dihydroorotidine 5'-monophosphate
    3236
    2ON
    CHEMBL218762
    ZINC000018127213    		 3 C5 H4 N4 O S InChI=1S/C5H4N4OS/c10-4-2
    -3(7-1-6-2)8-5(11)9-4/h1H
    ,(H3,6,7,8,9,10,11);
    XNHFAGRBSMMFKL-UHFFFAOYSA-N    		 O=C1c2ncnc2N=C(S)N1; SC1=Nc2[nH]cnc2C(=O
    )N1; c1[nH]c2c(n1)C(=O)NC(=N2)S    		 2-sulfanyl-1,9-dihydro-6H-purin-6-one
    3237
    2OO
    CHEMBL3128055
    ZINC000098208221    		 1 C17 H19 N7 O InChI=1S/C17H19N7O/c1-4-1
    9-15-22-12-6-5-11(7-8-17(
    2,3)25)9-13(12)24(15)16-2
    1-10-20-14(18)23-16/h5-6,
    9-10,25H,4H2,1-3H3,(H,19,
    22)(H2,18,20,21,23);
    NDZPPXQOOUNQTQ-UHFFFAOYSA-N    		 CCNc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC(C)(C)O
    ; CCNc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC(C)(C
    )O; n2c1ccc(C#CC(O)(C)C)cc1n(c2NCC)c3ncn
    c(n3)N    		 4-[1-(4-amino-1,3,5-triazin-2-yl)-2-(ethylamino)-1H-benzimidazol-6-yl]-2-methylbut-3-yn-2-ol
    3238
    2OP
    CHEMBL330546
    DB14475
    ZINC000004658560    		 0 C3 H6 O3 InChI=1S/C3H6O3/c1-2(4)3(
    5)6/h2,4H,1H3,(H,5,6)/t2-
    /m0/s1;
    JVTAAEKCZFNVCJ-REOHCLBHSA-N    		 C[C@@H](C(=O)O)O; O=C(O)C(O)C; C[CH](O)C
    (O)=O; C[C@H](O)C(O)=O; CC(C(=O)O)O    		 (2S)-2-HYDROXYPROPANOIC ACID
    3239
    2OQ
    CHEMBL3128050
    ZINC000098208222    		 1 C19 H20 N6 O InChI=1S/C19H20N6O/c1-13-
    23-15-6-5-14(7-10-19(26)8
    -3-2-4-9-19)11-16(15)25(1
    3)18-22-12-21-17(20)24-18
    /h5-6,11-12,26H,2-4,8-9H2
    ,1H3,(H2,20,21,22,24);
    RSIUBEYNBJJYTG-UHFFFAOYSA-N    		 Cc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC4(CCCCC4)
    O; Cc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC4(O)CC
    CCC4; n3c2ccc(C#CC1(O)CCCCC1)cc2n(c3C)c4
    ncnc(n4)N    		 1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol
    3240
    2OR    		 2 C6 H15 N4 O4 InChI=1S/C6H14N4O4/c7-3(5
    (13)14)4(12)2(11)1-10-6(8
    )9/h2-4,11-12H,1,7H2,(H,1
    3,14)(H4,8,9,10)/p+1/t2-,
    3+,4+/m1/s1;
    LYAOXRAIEOXDDL-UZBSEBFBSA-O    		 N[CH]([CH](O)[CH](O)CNC(N)=[NH2+])C(O)=O
    ; C(C(C(C(C(=O)O)N)O)O)NC(=[NH2+])N; C([
    C@H]([C@@H]([C@@H](C(=O)O)N)O)O)NC(=[NH2
    +])N; N[C@@H]([C@@H](O)[C@H](O)CNC(N)=[N
    H2+])C(O)=O; O=C(O)C(N)C(O)C(O)CNC(=[NH2
    +])\N    		 amino{[(2R,3R,4S)-4-amino-2,3,5-trihydroxy-5-oxopentyl]amino}methaniminium
    3241
    2OS    		 0 C20 H36 O12 InChI=1S/C20H36O12/c1-2-3
    -4-5-6-7-13(24)30-17-14(2
    5)11(8-21)29-19(16(17)27)
    32-20(10-23)18(28)15(26)1
    2(9-22)31-20/h11-12,14-19
    ,21-23,25-28H,2-10H2,1H3/
    t11-,12-,14-,15-,16-,17+,
    18+,19-,20+/m1/s1;
    NMVDZWILYFXVBZ-PQJCEUABSA-N    		 CCCCCCCC(=O)O[CH]1[CH](O)[CH](CO)O[CH](O
    [C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH]1O; O
    =C(OC1C(O)C(OC(CO)C1O)OC2(OC(C(O)C2O)CO)
    CO)CCCCCCC; CCCCCCCC(=O)O[C@H]1[C@H](O)[
    C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@
    H](O)[C@@H]2O)[C@@H]1O; CCCCCCCC(=O)OC1C
    (C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)CO)O; C
    CCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([
    C@@H]1O)O[C@]2([C@H]([C@@H]([C@H](O2)CO)
    O)O)CO)CO)O    		 3-N-OCTANOYLSUCROSE;
    3'-O-N-OCTANOYL-A-D-GLUCOPYRANOSYL-B-D-FRUCTOFURANOSIDE
    3242
    2OT
    ZINC000058655666    		 0 C14 H24 N3 O10 P InChI=1S/C14H24N3O10P/c1-
    8-6-17(14(20)15-12(8)19)1
    3-11(24-4-5-25-16(2)3)10(
    18)9(27-13)7-26-28(21,22)
    23/h6,9-11,13,18H,4-5,7H2
    ,1-3H3,(H,15,19,20)(H2,21
    ,22,23)/t9-,10-,11-,13-/m
    1/s1;
    OPZZJWKFPFNZJV-PRULPYPASA-N    		 CN(C)OCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)
    O[CH]1N2C=C(C)C(=O)NC2=O; CN(C)OCCO[C@@H
    ]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2
    C=C(C)C(=O)NC2=O; CC1=CN(C(=O)NC1=O)C2C(
    C(C(O2)COP(=O)(O)O)O)OCCON(C)C; CC1=CN(C
    (=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C
    OP(=O)(O)O)O)OCCON(C)C; O=C1NC(=O)N(C=C1
    C)C2OC(C(O)C2OCCON(C)C)COP(=O)(O)O    		 2'-O-[2-(N,N-DIMETHYLAMINOOXY)ETHYL] THYMIDINE-5'-MONOPHOSPHATE
    3243
    2OU
    ZINC000263620677    		 1 C15 H25 O22 P5 InChI=1S/C15H25O22P5/c16-
    9(7-38(17,18)19)33-11-14(
    36-41(26,27)28)12(34-39(2
    0,21)22)10(32-6-8-4-2-1-3
    -5-8)13(35-40(23,24)25)15
    (11)37-42(29,30)31/h1-5,1
    0-15H,6-7H2,(H2,17,18,19)
    (H2,20,21,22)(H2,23,24,25
    )(H2,26,27,28)(H2,29,30,3
    1)/t10-,11+,12+,13-,14+,1
    5-;
    KVXFVNYXADEMDE-FYYZZUKCSA-N    		 O[P](O)(=O)CC(=O)O[CH]1[CH](O[P](O)(O)=O
    )[CH](O[P](O)(O)=O)[CH](OCc2ccccc2)[CH](
    O[P](O)(O)=O)[CH]1O[P](O)(O)=O; c1ccc(cc
    1)COC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OC
    (=O)CP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O; O[
    P](O)(=O)CC(=O)O[C@@H]1[C@@H](O[P](O)(O)
    =O)[C@H](O[P](O)(O)=O)[C@H](OCc2ccccc2)[
    C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O; c1
    ccc(cc1)COC2[C@@H]([C@H](C([C@H]([C@@H]2
    OP(=O)(O)O)OP(=O)(O)O)OC(=O)CP(=O)(O)O)O
    P(=O)(O)O)OP(=O)(O)O; O=P(O)(O)CC(=O)OC2
    C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc1ccccc1)C
    (OP(=O)(O)O)C2OP(=O)(O)O    		 (2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid
    3244
    2OV
    ZINC000263621363    		 1 C20 H28 O18 P4 InChI=1S/C20H28O18P4/c21-
    39(22,23)35-17-15(33-11-1
    3-7-3-1-4-8-13)18(36-40(2
    4,25)26)20(38-42(30,31)32
    )16(19(17)37-41(27,28)29)
    34-12-14-9-5-2-6-10-14/h1
    -10,15-20H,11-12H2,(H2,21
    ,22,23)(H2,24,25,26)(H2,2
    7,28,29)(H2,30,31,32)/t15
    -,16+,17-,18+,19-,20+;
    ZTUVPCVFCISGDF-YUNYCSSDSA-N    		 c1ccc(cc1)COC2[C@@H]([C@H](C([C@H]([C@@H
    ]2OP(=O)(O)O)OP(=O)(O)O)OCc3ccccc3)OP(=O
    )(O)O)OP(=O)(O)O; O=P(O)(O)OC3C(OCc1cccc
    c1)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc2ccccc
    2)C3OP(=O)(O)O; O[P](O)(=O)O[C@@H]1[C@@H
    ](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@@H](O
    [P](O)(O)=O)[C@@H](OCc3ccccc3)[C@H]1O[P]
    (O)(O)=O; c1ccc(cc1)COC2C(C(C(C(C2OP(=O)
    (O)O)OP(=O)(O)O)OCc3ccccc3)OP(=O)(O)O)OP
    (=O)(O)O; O[P](O)(=O)O[CH]1[CH](OCc2cccc
    c2)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[
    CH](OCc3ccccc3)[CH]1O[P](O)(O)=O    		 (1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]
    3245
    2OW
    CHEMBL1800955
    DB11816
    ZINC000038253214    		 6 C20 H24 F N5 O3 InChI=1S/C20H24FN5O3/c1-1
    4-6-7-16(12-22-14)23-19(2
    7)24-17-5-3-4-15(18(17)21
    )13-25-8-10-26(11-9-25)20
    (28)29-2/h3-7,12H,8-11,13
    H2,1-2H3,(H2,23,24,27);
    RFUBTTPMWSKEIW-UHFFFAOYSA-N    		 O=C(OC)N3CCN(Cc2c(F)c(NC(=O)Nc1ccc(nc1)C
    )ccc2)CC3; Cc1ccc(cn1)NC(=O)Nc2cccc(c2F)
    CN3CCN(CC3)C(=O)OC; COC(=O)N1CCN(CC1)Cc2
    cccc(NC(=O)Nc3ccc(C)nc3)c2F    		 methyl 4-(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}benzyl)piperazine-1-carboxylate;
    omecamtiv mercarbil
    3246
    2OX
    CHEMBL4280965
    ZINC000098208226    		 4 C13 H16 N4 O2 InChI=1S/C13H16N4O2/c1-8-
    12(18)13(19)11(14-8)10-7-
    17(16-15-10)9-5-3-2-4-6-9
    /h2-8,11-14,18-19H,1H3/t8
    -,11-,12+,13-/m0/s1;
    HPPFSIKUULBMIZ-KNDHEWATSA-N    		 C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)c3
    ccccc3)O)O; CC1C(C(C(N1)c2cn(nn2)c3ccccc
    3)O)O; C[CH]1N[CH]([CH](O)[CH]1O)c2cn(nn
    2)c3ccccc3; n2nn(c1ccccc1)cc2C3NC(C)C(O)
    C3O; C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2c
    n(nn2)c3ccccc3    		 (2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol
    3247
    2OY
    ZINC000098208227    		 8 C14 H23 Cl N2 O3 S InChI=1S/C14H23ClN2O3S/c1
    -11-5-7-12(8-6-11)21(19,2
    0)17-13(14(18)10-15)4-2-3
    -9-16/h5-8,13-14,17-18H,2
    -4,9-10,16H2,1H3/t13-,14+
    /m0/s1;
    HBYAITRXPLQDLO-UONOGXRCSA-N    		 O=S(=O)(NC(CCCCN)C(O)CCl)c1ccc(cc1)C; Cc
    1ccc(cc1)[S](=O)(=O)N[C@@H](CCCCN)[C@H](
    O)CCl; Cc1ccc(cc1)S(=O)(=O)NC(CCCCN)C(CC
    l)O; Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)[
    C@@H](CCl)O; Cc1ccc(cc1)[S](=O)(=O)N[CH]
    (CCCCN)[CH](O)CCl    		 N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide (Bound Form);
    Tosyllysine Chloromethyl Ketone (Bound Form)
    3248
    2OZ
    ZINC000098208228    		 2 C13 H17 F N2 O4 S InChI=1S/C13H17FN2O4S/c14
    -7-1-3-8(4-2-7)15-13(21)1
    6-5-10(18)12(20)11(19)9(1
    6)6-17/h1-4,9-12,17-20H,5
    -6H2,(H,15,21)/t9-,10+,11
    +,12-/m1/s1;
    WPBCEOLJVINCLL-NOOOWODRSA-N    		 c1cc(ccc1NC(=S)N2CC(C(C(C2CO)O)O)O)F; c1
    cc(ccc1NC(=S)N2C[C@@H]([C@H]([C@H]([C@H]
    2CO)O)O)O)F; OC[CH]1[CH](O)[CH](O)[CH](O
    )CN1C(=S)Nc2ccc(F)cc2; OC[C@@H]1[C@H](O)
    [C@H](O)[C@@H](O)CN1C(=S)Nc2ccc(F)cc2; S
    =C(Nc1ccc(F)cc1)N2C(C(O)C(O)C(O)C2)CO    		 (2R,3S,4R,5S)-N-(4-fluorophenyl)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide
    3249
    2P0
    CHEMBL1160294
    ZINC000095539351    		 6 C7 H13 N O10 P2 InChI=1S/C7H13NO10P2/c9-6
    (8-3-1-2-5(8)7(10)11)4-17
    -20(15,16)18-19(12,13)14/
    h5H,1-4H2,(H,10,11)(H,15,
    16)(H2,12,13,14)/t5-/m0/s
    1;
    JFTJDUMMWOSHFL-YFKPBYRVSA-N    		 OC(=O)[C@@H]1CCCN1C(=O)CO[P](O)(=O)O[P](
    O)(O)=O; C1CC(N(C1)C(=O)COP(=O)(O)OP(=O)
    (O)O)C(=O)O; O=C(N1C(C(=O)O)CCC1)COP(=O)
    (O)OP(=O)(O)O; C1C[C@H](N(C1)C(=O)CO[P@]
    (=O)(O)OP(=O)(O)O)C(=O)O; OC(=O)[CH]1CCC
    N1C(=O)CO[P](O)(=O)O[P](O)(O)=O    		 1-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}acetyl)-L-proline;
    diphosphoglycolylproline
    3250
    2P1
    CHEMBL3260358    		 5 C21 H15 F3 N4 O3 S InChI=1S/C21H15F3N4O3S/c2
    2-21(23,24)16-2-1-3-18(9-
    16)32(30,31)17-6-4-13(5-7
    -17)10-26-20(29)15-8-14-1
    2-27-28-19(14)25-11-15/h1
    -9,11-12H,10H2,(H,26,29)(
    H,25,27,28);
    LKBHAGGICJWHQQ-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3c
    c4c[nH]nc4nc3)C(F)(F)F; FC(F)(F)c1cccc(c
    1)[S](=O)(=O)c2ccc(CNC(=O)c3cnc4n[nH]cc4
    c3)cc2; FC(F)(F)c1cc(ccc1)S(=O)(=O)c2ccc
    (cc2)CNC(=O)c3cc4cnnc4nc3    		 N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
    3251
    2P2
    ZINC000095920963    		 1 C25 H38 N2 O4 InChI=1S/C25H38N2O4/c1-25
    (2,3)22-15-14-20(24(31)26
    -16-8-12-19(26)21(29)17-2
    8)27(22)23(30)13-7-11-18-
    9-5-4-6-10-18/h4-6,9-10,1
    9-22,28-29H,7-8,11-17H2,1
    -3H3/t19-,20-,21-,22+/m0/
    s1;
    JCVMLVYNFGCSKG-MYGLTJDJSA-N    		 CC(C)(C)C1CCC(N1C(=O)CCCc2ccccc2)C(=O)N3
    CCCC3C(CO)O; CC(C)(C)[C@H]1CC[C@H](N1C(=
    O)CCCc2ccccc2)C(=O)N3CCC[C@H]3[C@H](CO)O
    ; O=C(N2C(C(=O)N1C(C(O)CO)CCC1)CCC2C(C)(
    C)C)CCCc3ccccc3; CC(C)(C)[CH]1CC[CH](N1C
    (=O)CCCc2ccccc2)C(=O)N3CCC[CH]3[CH](O)CO
    ; CC(C)(C)[C@H]1CC[C@H](N1C(=O)CCCc2cccc
    c2)C(=O)N3CCC[C@H]3[C@@H](O)CO    		 1-[(2R,5S)-2-tert-butyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
    3252
    2P3
    ZINC000013556315    		 5 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-/
    m1/s1;
    WDUGNJIRKJHDNF-MRVPVSSYSA-N    		 S=C1NN=C(N1)[CH]2COc3ccccc3O2; S=C1NN=C(
    N1)C2Oc3ccccc3OC2; c1ccc2c(c1)OC[C@@H](O
    2)C3=NNC(=S)N3; S=C1NN=C(N1)[C@H]2COc3cc
    ccc3O2; c1ccc2c(c1)OCC(O2)C3=NNC(=S)N3    		 5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
    3253
    2P4
    ZINC000095920865    		 1 C20 H26 N2 O4 InChI=1S/C20H26N2O4/c23-1
    3-18(24)17-10-5-11-22(17)
    20(26)16-9-4-8-15(16)19(2
    5)21-12-14-6-2-1-3-7-14/h
    1-3,6-8,16-18,23-24H,4-5,
    9-13H2,(H,21,25)/t16-,17+
    ,18+/m1/s1;
    YWYIBAJVRQWUCG-SQNIBIBYSA-N    		 OC[CH](O)[CH]1CCCN1C(=O)[CH]2CCC=C2C(=O)
    NCc3ccccc3; O=C(N1C(C(O)CO)CCC1)C3C(C(=O
    )NCc2ccccc2)=CCC3; c1ccc(cc1)CNC(=O)C2=C
    CC[C@H]2C(=O)N3CCC[C@H]3[C@H](CO)O; OC[C
    @H](O)[C@@H]1CCCN1C(=O)[C@@H]2CCC=C2C(=O
    )NCc3ccccc3; c1ccc(cc1)CNC(=O)C2=CCCC2C(
    =O)N3CCCC3C(CO)O    		 (5R)-N-benzyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)cyclopent-1-ene-1-carboxamide
    3254
    2P5
    CHEMBL3263640
    ZINC000098208229    		 2 C34 H35 N7 O3 InChI=1S/C34H35N7O3/c1-21
    -26(6-5-7-27(21)38-32(42)
    22-8-12-24(13-9-22)34(2,3
    )4)29-39-30-28(35-20-36-3
    0)31(40-29)37-25-14-10-23
    (11-15-25)33(43)41-16-18-
    44-19-17-41/h5-15,20H,16-
    19H2,1-4H3,(H,38,42)(H2,3
    5,36,37,39,40);
    IGXJXMLDIIGDNE-UHFFFAOYSA-N    		 Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(
    Nc4ccc(cc4)C(=O)N5CCOCC5)c6[nH]cnc6n3; O
    =C(c5ccc(Nc2nc(nc1ncnc12)c4cccc(NC(=O)c3
    ccc(cc3)C(C)(C)C)c4C)cc5)N6CCOCC6; Cc1c(
    cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc4c(c(n
    3)Nc5ccc(cc5)C(=O)N6CCOCC6)[nH]cn4    		 4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide
    3255
    2P6
    CHEMBL189620
    ZINC000013584669    		 1 C20 H25 N3 O2 InChI=1S/C20H25N3O2/c21-1
    5-17-10-5-13-22(17)20(25)
    18-11-6-14-23(18)19(24)12
    -4-9-16-7-2-1-3-8-16/h1-3
    ,7-8,17-18H,4-6,9-14H2/t1
    7-,18-/m0/s1;
    SPXFAUXQZWJGCJ-ROUUACIJSA-N    		 c1ccc(cc1)CCCC(=O)N2CCCC2C(=O)N3CCCC3C#N
    ; O=C(CCCc1ccccc1)N2CCC[CH]2C(=O)N3CCC[C
    H]3C#N; O=C(N1C(C#N)CCC1)C3N(C(=O)CCCc2c
    cccc2)CCC3; O=C(CCCc1ccccc1)N2CCC[C@H]2C
    (=O)N3CCC[C@H]3C#N; c1ccc(cc1)CCCC(=O)N2
    CCC[C@H]2C(=O)N3CCC[C@H]3C#N    		 (2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile
    3256
    2P7
    CHEMBL2146887
    ZINC000060326296    		 1 C16 H12 F3 I N2 O2 InChI=1S/C16H12F3IN2O2/c1
    7-11-3-2-10(16(24)22-6-9(
    23)7-22)15(14(11)19)21-13
    -4-1-8(20)5-12(13)18/h1-5
    ,9,21,23H,6-7H2;
    COACPTNNJAFVAN-UHFFFAOYSA-N    		 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C
    3)O; OC1CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(
    I)cc3F; O=C(c2c(Nc1ccc(I)cc1F)c(F)c(F)cc
    2)N3CC(O)C3    		 [3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-(3-OXIDANYLAZETIDIN-1-YL)METHANONE
    3257
    2P8
    ZINC000095920866    		 1 C19 H27 N3 O4 InChI=1S/C19H27N3O4/c23-1
    3-17(24)15-8-4-10-21(15)1
    8(25)16-9-5-11-22(16)19(2
    6)20-12-14-6-2-1-3-7-14/h
    1-3,6-7,15-17,23-24H,4-5,
    8-13H2,(H,20,26)/t15-,16-
    ,17-/m0/s1;
    KPSYULVHJGJVEA-ULQDDVLXSA-N    		 OC[CH](O)[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)N
    Cc3ccccc3; OC[C@H](O)[C@@H]1CCCN1C(=O)[C
    @@H]2CCCN2C(=O)NCc3ccccc3; c1ccc(cc1)CNC
    (=O)N2CCCC2C(=O)N3CCCC3C(CO)O; O=C(N1C(C
    (O)CO)CCC1)C3N(C(=O)NCc2ccccc2)CCC3; c1c
    cc(cc1)CNC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]
    3[C@H](CO)O    		 (2S)-N-benzyl-2-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)pyrrolidine-1-carboxamide
    3258
    2P9
    CHEMBL3088230
    ZINC000098208230    		 1 C29 H18 Cl3 N3 O5 S InChI=1S/C29H18Cl3N3O5S/c
    30-20-8-6-18(12-22(20)32)
    35-24(13-23(34-35)28(36)3
    7)16-3-1-15(2-4-16)14-33-
    27(41)19-7-5-17(11-21(19)
    31)25-9-10-26(40-25)29(38
    )39/h1-13H,14H2,(H,33,41)
    (H,36,37)(H,38,39);
    RSWLTGWUCSWTHA-UHFFFAOYSA-N    		 OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3cc
    c(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O; c
    1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O
    )O)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O; O=C(
    O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)C
    NC(=S)c4ccc(cc4Cl)c5oc(C(=O)O)cc5    		 5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
    3259
    2PA
    CHEMBL333905
    ZINC000267324716    		 4 H5 N2 O2 P InChI=1S/H5N2O2P/c1-5(2,3
    )4/h(H5,1,2,3,4);
    ANCLJVISBRWUTR-UHFFFAOYSA-N    		 O=P(O)(N)N; NP(=O)(N)O; N[P](N)(O)=O DIAMIDOPHOSPHATE
    3260
    2PB
    DB04340    		 1 C7 H5 O5 P InChI=1S/C7H7O5P/c8-7(9)5
    -3-1-2-4-6(5)12-13(10)11/
    h1-4,13H,(H,8,9)(H,10,11)
    /p-2;
    BTPFLIXGJHTRNG-UHFFFAOYSA-L    		 [O-]C(=O)c1ccccc1O[PH]([O-])=O; c1ccc(c(
    c1)C(=O)[O-])O[P@H](=O)[O-]; c1ccc(c(c1)
    C(=O)[O-])OP(=O)[O-]; O=P([O-])Oc1ccccc1
    C([O-])=O    		 2-[(DIOXIDOPHOSPHINO)OXY]BENZOATE
    3261
    2PC
    CHEMBL18591
    DB02838    		 2 C5 H7 N O2 InChI=1S/C5H7NO2/c7-5(8)4
    -2-1-3-6-4/h1-3H2,(H,7,8);
    RHTAIKJZSXNELN-UHFFFAOYSA-N    		 [O-]C(=O)C1=[NH+]CCC1; C1CC(=[NH+]C1)C(=
    O)[O-]    		 3,4-DIHYDRO-2H-PYRROLIUM-5-CARBOXYLATE
    3262
    2PD
    CHEMBL255134
    DB06974
    ZINC000029128056    		 2 C23 H24 N4 O5 S InChI=1S/C23H24N4O5S/c1-1
    4(2)11-12-27-23(29)19(21(
    28)20(25-27)15-7-5-4-6-8-
    15)22-24-17-10-9-16(32-3)
    13-18(17)33(30,31)26-22/h
    4-10,13-14,28H,11-12H2,1-
    3H3,(H,24,26);
    HTTWNUWLEOXVKB-UHFFFAOYSA-N    		 CC(C)CCN1C(=O)C(=C(C(=N1)c2ccccc2)O)C3=N
    c4ccc(cc4S(=O)(=O)N3)OC; O=C4N(N=C(c1ccc
    cc1)C(O)=C4C3=Nc2c(cc(OC)cc2)S(=O)(=O)N3
    )CCC(C)C; COc1ccc2N=C(N[S](=O)(=O)c2c1)C
    3=C(O)C(=NN(CCC(C)C)C3=O)c4ccccc4    		 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one;
    5-hydroxy-4-(7-methoxy-1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one
    3263
    2PE
    ZINC000003874716    		 0 C18 H38 O10 InChI=1S/C18H38O10/c19-1-
    3-21-5-7-23-9-11-25-13-15
    -27-17-18-28-16-14-26-12-
    10-24-8-6-22-4-2-20/h19-2
    0H,1-18H2;
    YZUUTMGDONTGTN-UHFFFAOYSA-N    		 C(COCCOCCOCCOCCOCCOCCOCCOCCO)O; OCCOCCOC
    COCCOCCOCCOCCOCCOCCO; O(CCOCCOCCO)CCOCCO
    CCOCCOCCOCCO    		 NONAETHYLENE GLYCOL
    3264
    2PF    		 1 C36 H38 F5 N9 O16 P2 InChI=1S/C36H38F5N9O16P2/
    c1-11-3-14-15(4-12(11)2)5
    0-19(53)5-13(20-21(37)23(
    39)25(41)24(40)22(20)38)3
    6(50)33(46-35(58)47-34(36
    )57)48(14)6-16(51)27(54)1
    7(52)7-63-67(59,60)66-68(
    61,62)64-8-18-28(55)29(56
    )32(65-18)49-10-45-26-30(
    42)43-9-44-31(26)49/h3-4,
    9-10,13,16-19,27-29,32,51
    -56H,5-8H2,1-2H3,(H,59,60
    )(H,61,62)(H2,42,43,44)(H
    ,47,57,58)/t13-,16+,17-,1
    8-,19-,27+,28-,29-,32-,36
    +/m1/s1;
    QDMUANQYABZWEZ-AWBLDTLLSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]34[N@
    @]2[C@@H](C[C@@H]4c5c(c(c(c(c5F)F)F)F)F)
    O)C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O)O[P
    @@](=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6
    )n7cnc8c7ncnc8N)O)O)O)O)O; Cc1cc2N(C[CH]
    (O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)
    OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncn
    c45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c
    2cc1C)c8c(F)c(F)c(F)c(F)c8F; Cc1cc2N(C[C
    @H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O
    )(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4c
    nc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]67[C@H]
    (C[C@@H](O)N7c2cc1C)c8c(F)c(F)c(F)c(F)c8
    F; Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C
    4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O
    5)n6cnc7c6ncnc7N)O)O)O)O)O)c8c(c(c(c(c8F
    )F)F)F)F)O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pentafluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
    3265
    2PG
    DB01709
    ZINC000003869232    		 72 C3 H7 O7 P InChI=1S/C3H7O7P/c4-1-2(3
    (5)6)10-11(7,8)9/h2,4H,1H
    2,(H,5,6)(H2,7,8,9)/t2-/m
    1/s1;
    GXIURPTVHJPJLF-UWTATZPHSA-N    		 C(C(C(=O)O)OP(=O)(O)O)O; O=P(O)(O)OC(C(=
    O)O)CO; C([C@H](C(=O)O)OP(=O)(O)O)O; OC[
    C@@H](O[P](O)(O)=O)C(O)=O; OC[CH](O[P](O
    )(O)=O)C(O)=O    		 2-PHOSPHOGLYCERIC ACID
    3266
    2PH
    CHEMBL1229984    		 1 C7 H11 N5 O8 P2 InChI=1S/C7H11N5O8P2/c8-7
    -11-5-4(6(13)12-7)10-3(1-
    9-5)2-19-22(17,18)20-21(1
    4,15)16/h1-2H2,(H,17,18)(
    H2,14,15,16)(H4,8,9,11,12
    ,13);
    FCQGJGLSOWZZON-UHFFFAOYSA-N    		 C1C(=NC2=C(N1)N=C(NC2=O)N)COP(=O)(O)OP(=
    O)(O)O; C1C(=NC2=C(N1)N=C(NC2=O)N)CO[P@@
    ](=O)(O)OP(=O)(O)O; O=P(O)(O)OP(=O)(O)OC
    C1=NC=2C(=O)NC(=NC=2NC1)N; NC1=NC2=C(N=C
    (CN2)CO[P@](O)(=O)O[P](O)(O)=O)C(=O)N1;
    NC1=NC2=C(N=C(CN2)CO[P](O)(=O)O[P](O)(O)
    =O)C(=O)N1    		 [7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE
    3267
    2PI    		 0 C5 H11 N O2 InChI=1/C5H11NO2/c1-2-3-4
    (6)5(7)8/h4H,2-3,6H2,1H3,
    (H,7,8)/t4-/m0/s1/f/h7H;
    SNDPXSYFESPGGJ-XWEZEGGSDX    		 CCC[CH](N)C(O)=O; CCC[C@H](N)C(O)=O; CCC
    [C@@H](C(=O)O)N; O=C(O)C(N)CCC; CCCC(C(=
    O)O)N    		 2-AMINO-PENTANOIC ACID
    3268
    2PJ
    ZINC000230583357    		 2 C23 H24 F2 N2 O2 InChI=1S/C23H24F2N2O2/c1-
    23(2,3)29-22(28)27-14-17(
    19-12-18(24)8-9-20(19)25)
    11-15-10-16-6-4-5-7-21(16
    )26-13-15/h4-10,12-13,17H
    ,11,14H2,1-3H3,(H,27,28)/
    t17-/m1/s1;
    IRFHMTUHTBSEBK-QGZVFWFLSA-N    		 Fc1cc(c(F)cc1)C(CNC(=O)OC(C)(C)C)Cc2cc3c
    cccc3nc2; CC(C)(C)OC(=O)NCC(Cc1cc2ccccc2
    nc1)c3cc(ccc3F)F; CC(C)(C)OC(=O)NC[CH](C
    c1cnc2ccccc2c1)c3cc(F)ccc3F; CC(C)(C)OC(
    =O)NC[C@@H](Cc1cnc2ccccc2c1)c3cc(F)ccc3F
    ; CC(C)(C)OC(=O)NC[C@@H](Cc1cc2ccccc2nc1
    )c3cc(ccc3F)F    		 tert-butyl [(2S)-2-(2,5-difluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
    3269
    2PK
    ZINC000004473160    		 2 C10 H8 N2 O2 S InChI=1S/C10H8N2O2S/c11-1
    0-12-9(14)8(15-10)5-6-1-3
    -7(13)4-2-6/h1-5,13H,(H2,
    11,12,14)/b8-5+;
    YBHQCJILTOVLHD-VMPITWQZSA-N    		 c1cc(ccc1C=C2C(=O)NC(=N)S2)O; Oc1ccc(cc1
    )C=C2SC(=N)NC2=O; [H]/N=C\1/NC(=O)/C(=C\
    c2ccc(cc2)O)/S1; Oc1ccc(cc1)\C=C/2SC(=N)
    NC/2=O    		 (5~{E})-2-azanylidene-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
    3270
    2PL    		 0 C2 H5 O6 P InChI=1/C2H5O6P/c3-2(4)1-
    8-9(5,6)7/h1H2,(H,3,4)(H2
    ,5,6,7)/f/h3,5-6H;
    ASCFNMCAHFUBCO-VDBCHIHOCB    		 OC(=O)CO[P](O)(O)=O; C(C(=O)O)OP(=O)(O)O
    ; O=P(O)(O)OCC(=O)O    		 PHOSPHOGLYCOLIC ACID
    3271
    2PM
    CHEMBL657
    DB01075
    ZINC000000020244    		 3 C17 H21 N O InChI=1S/C17H21NO/c1-18(2
    )13-14-19-17(15-9-5-3-6-1
    0-15)16-11-7-4-8-12-16/h3
    -12,17H,13-14H2,1-2H3;
    ZZVUWRFHKOJYTH-UHFFFAOYSA-N    		 O(CCN(C)C)C(c1ccccc1)c2ccccc2; CN(C)CCOC
    (c1ccccc1)c2ccccc2    		 N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE;
    DIPHENHYDRAMINE;
    ANTISTOMINUM;
    BENZHYDRAMINE
    3272
    2PN
    CHEMBL265450
    ZINC000263621374    		 34 H5 N O6 P2 InChI=1S/H5NO6P2/c2-8(3,4
    )1-9(5,6)7/h(H5,1,2,3,4,5
    ,6,7);
    GNGSOPFGGKKDQP-UHFFFAOYSA-N    		 O[P](O)(=O)N[P](O)(O)=O; N(P(=O)(O)O)P(=
    O)(O)O; O=P(O)(O)NP(=O)(O)O    		 IMIDODIPHOSPHORIC ACID
    3273
    2PO    		 17 H O3 P InChI=1S/H3O3P/c1-4(2)3/h
    4H,(H2,1,2,3)/p-2;
    ABLZXFCXXLZCGV-UHFFFAOYSA-L    		 [O-]P([O-])=O; [O-][PH]([O-])=O; [O-]P(=
    O)[O-]    		 PHOSPHONATE
    3274
    2PP
    CHEMBL109
    DB00313
    ZINC000003008621    		 0 C8 H16 O2 InChI=1S/C8H16O2/c1-3-5-7
    (6-4-2)8(9)10/h7H,3-6H2,1
    -2H3,(H,9,10);
    NIJJYAXOARWZEE-UHFFFAOYSA-N    		 O=C(O)C(CCC)CCC; CCCC(CCC)C(O)=O; CCCC(C
    CC)C(=O)O    		 2-PROPYL-PENTANOIC ACID
    3275
    2PQ
    CHEMBL508163
    ZINC000042834179    		 1 C38 H41 N O5 InChI=1S/C38H41NO5/c1-4-1
    1-30-26-31(36(40)29-19-17
    -28(18-20-29)27-12-6-5-7-
    13-27)21-22-34(30)43-25-1
    0-24-39-23-9-14-32-33(39)
    15-8-16-35(32)44-38(2,3)3
    7(41)42/h5-8,12-13,15-22,
    26H,4,9-11,14,23-25H2,1-3
    H3,(H,41,42);
    JWJGBYOYIUOQEB-UHFFFAOYSA-N    		 CCCc1cc(ccc1OCCCN2CCCc3c2cccc3OC(C)(C)C(
    =O)O)C(=O)c4ccc(cc4)c5ccccc5; O=C(O)C(Oc
    1cccc2c1CCCN2CCCOc5ccc(C(=O)c4ccc(c3cccc
    c3)cc4)cc5CCC)(C)C; CCCc1cc(ccc1OCCCN2CC
    Cc3c(OC(C)(C)C(O)=O)cccc23)C(=O)c4ccc(cc
    4)c5ccccc5    		 2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid
    3276
    2PR
    ZINC000058631576    		 0 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    10-12-2-5-9(14-10)15(4-13
    -5)8-1-6(16)7(21-8)3-20-2
    2(17,18)19/h2,4,6-8,16H,1
    ,3H2,(H2,11,12,14)(H2,17,
    18,19)/t6-,7+,8+/m0/s1;
    XLBUIHNMZIQVTK-XLPZGREQSA-N    		 c1c2c(nc(n1)N)n(cn2)[C@H]3C[C@@H]([C@H](
    O3)COP(=O)(O)O)O; Nc1ncc2ncn([CH]3C[CH](
    O)[CH](CO[P](O)(O)=O)O3)c2n1; Nc1ncc2ncn
    ([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)
    c2n1; c1c2c(nc(n1)N)n(cn2)C3CC(C(O3)COP(
    =O)(O)O)O; O=P(O)(O)OCC3OC(n2cnc1cnc(nc1
    2)N)CC3O    		 2-AMINO-9-[2-DEOXYRIBOFURANOSYL]-9H-PURINE-5'-MONOPHOSPHATE;
    2-AMINOPURINE-2'-DEOXYRIBO-5'-MONOPHOSPHATE
    3277
    2PS
    ZINC000098208231    		 0 C17 H21 N O3 S InChI=1S/C17H21NO3S/c18-1
    6(12-11-15-7-3-1-4-8-15)1
    3-14-22(19,20)21-17-9-5-2
    -6-10-17/h1-10,16H,11-14,
    18H2/t16-/m0/s1;
    QVFYBMULUDUABA-INIZCTEOSA-N    		 c1ccc(cc1)CCC(CCS(=O)(=O)Oc2ccccc2)N; N[
    C@@H](CCc1ccccc1)CC[S](=O)(=O)Oc2ccccc2;
    c1ccc(cc1)CC[C@@H](CCS(=O)(=O)Oc2ccccc2
    )N; O=S(=O)(Oc1ccccc1)CCC(N)CCc2ccccc2;
    N[CH](CCc1ccccc1)CC[S](=O)(=O)Oc2ccccc2    		 phenyl (3S)-3-amino-5-phenylpentane-1-sulfonate
    3278
    2PT    		 0 C20 H29 N6 Pt S InChI=1S/C18H20N4S.C2H8N2
    .Pt/c1-19-18(23)22(2)12-1
    1-20-17-13-7-3-5-9-15(13)
    21-16-10-6-4-8-14(16)17;3
    -1-2-4;/h3-10H,11-12H2,1-
    2H3,(H,19,23)(H,20,21);1-
    4H2;/q;;+2/p+1;
    OKAPUBIJKIBDMC-UHFFFAOYSA-O    		 [Pt++]|1(|NCCN|1)|S=C(NC)N(C)CCNc2c3cccc
    c3[nH+]c4ccccc24; CNC(=[S][Pt+2]1[NH2]CC
    [NH2]1)N(C)CCNc2c3ccccc3[nH+]c4c2cccc4    		 1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA-PLATINUM(II)-ETHANE-1,2-DIAMINE
    3279
    2PU
    CHEMBL359020
    DB06976
    ZINC000005974264    		 1 C19 H22 N6 O2 InChI=1S/C19H22N6O2/c26-1
    8-11-4-1-5-13(17(11)15-7-
    3-9-25(15)18)21-19(27)22-
    16-10-14(23-24-16)12-6-2-
    8-20-12/h1,4-5,10,12,15,2
    0H,2-3,6-9H2,(H3,21,22,23
    ,24,27)/t12-,15-/m0/s1;
    IWOOJEZSDPRYAZ-WFASDCNBSA-N    		 c1cc2c(c(c1)NC(=O)Nc3cc([nH]n3)C4CCCN4)C
    5CCCN5C2=O; c1cc2c(c(c1)NC(=O)Nc3cc([nH]
    n3)[C@@H]4CCCN4)[C@@H]5CCCN5C2=O; O=C2c1
    cccc(c1C3N2CCC3)NC(=O)Nc4nnc(c4)C5NCCC5;
    O=C(Nc1cc([nH]n1)[CH]2CCCN2)Nc3cccc4C(=
    O)N5CCC[CH]5c34; O=C(Nc1cc([nH]n1)[C@@H]
    2CCCN2)Nc3cccc4C(=O)N5CCC[C@H]5c34    		 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA;
    N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5-(PYRROLIDIN-2-YL)PYRAZOL-3-YL)UREA
    3280
    2PV    		 2 C10 H9 N3 O S InChI=1S/C10H9N3OS/c11-7-
    3-1-6(2-4-7)5-8-9(14)13-1
    0(12)15-8/h1-5H,11H2,(H2,
    12,13,14)/b8-5+;
    QXOIZYPBCJHYLN-VMPITWQZSA-N    		 [H]/N=C\1/NC(=O)/C(=C\c2ccc(cc2)N)/S1; N
    c1ccc(cc1)C=C2SC(=N)NC2=O; Nc1ccc(cc1)\C
    =C/2SC(=N)NC/2=O; c1cc(ccc1C=C2C(=O)NC(=
    N)S2)N    		 (5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one
    3281
    2PW    		 2 C14 H15 N O2 S2 InChI=1S/C14H15NO2S2/c1-3
    -9(2)15-13(17)12(19-14(15
    )18)8-10-4-6-11(16)7-5-10
    /h4-9,16H,3H2,1-2H3/b12-8
    +/t9-/m1/s1;
    REONZIRLQDMCHL-YXYQAXARSA-N    		 CC[C@@H](C)N1C(=S)SC(=C/c2ccc(O)cc2)/C1=
    O; CCC(C)N1C(=O)C(=Cc2ccc(cc2)O)SC1=S; C
    C[CH](C)N1C(=S)SC(=Cc2ccc(O)cc2)C1=O; CC
    [C@@H](C)N1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S    		 (5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
    3282
    2PX
    CHEMBL4166974
    ZINC000098208232    		 1 C26 H31 N5 O InChI=1S/C26H31N5O/c1-17-
    6-7-25-22(12-17)19(15-29-
    25)16-31-10-8-20(9-11-31)
    30-26(32)23(27)13-18-14-2
    8-24-5-3-2-4-21(18)24/h2-
    7,12,14-15,20,23,28-29H,8
    -11,13,16,27H2,1H3,(H,30,
    32)/t23-/m0/s1;
    HAGXHOXTZOWANA-QHCPKHFHSA-N    		 Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[CH](N)Cc
    4c[nH]c5ccccc45)c2c1; Cc1ccc2c(c1)c(c[nH
    ]2)CN3CCC(CC3)NC(=O)[C@H](Cc4c[nH]c5c4cc
    cc5)N; O=C(NC3CCN(Cc1cnc2ccc(cc12)C)CC3)
    C(N)Cc5c4ccccc4nc5; Cc1ccc2c(c1)c(c[nH]2
    )CN3CCC(CC3)NC(=O)C(Cc4c[nH]c5c4cccc5)N;
    Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[C@@H](N
    )Cc4c[nH]c5ccccc45)c2c1    		 N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
    3283
    2PY
    DB06977    		 1 C23 H21 N5 O InChI=1S/C23H21N5O/c24-19
    (8-17-11-26-23-4-2-1-3-21
    (17)23)14-29-20-9-16(10-2
    5-13-20)15-5-6-22-18(7-15
    )12-27-28-22/h1-7,9-13,19
    ,23H,8,14,24H2,(H,27,28)/
    t19-,23?/m0/s1;
    CAASENZOSQYNPX-HSTJUUNISA-N    		 N[C@H](COc1cncc(c1)c2ccc3[nH]ncc3c2)CC4=
    C5C=CC=C[C@@H]5N=C4; c1cc2c(cc1c3cc(cnc3
    )OC[C@H](CC4=C5C=CC=CC5N=C4)N)cn[nH]2; N
    [CH](COc1cncc(c1)c2ccc3[nH]ncc3c2)CC4=C5
    C=CC=C[CH]5N=C4; N1=CC(=C2C=CC=CC12)CC(N
    )COc5cc(c3cc4c(cc3)nnc4)cnc5; c1cc2c(cc1
    c3cc(cnc3)OCC(CC4=C5C=CC=CC5N=C4)N)cn[nH
    ]2    		 (2S)-1-{[5-(1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-[(7AS)-7AH-INDOL-3-YL]PROPAN-2-AMINE
    3284
    2PZ
    CHEMBL4169930
    ZINC000098208233    		 1 C16 H22 N4 O InChI=1S/C16H22N4O/c17-9-
    16(21)19-13-5-7-20(8-6-13
    )11-12-10-18-15-4-2-1-3-1
    4(12)15/h1-4,10,13,18H,5-
    9,11,17H2,(H,19,21);
    CVIHXVZLCLPGPP-UHFFFAOYSA-N    		 O=C(NC3CCN(Cc1cnc2ccccc12)CC3)CN; NCC(=O
    )NC1CCN(CC1)Cc2c[nH]c3ccccc23; c1ccc2c(c
    1)c(c[nH]2)CN3CCC(CC3)NC(=O)CN    		 N-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]glycinamide
    3285
    2Q0
    ZINC000002707200    		 2 C14 H15 N O2 S2 InChI=1S/C14H15NO2S2/c1-9
    (2)8-15-13(17)12(19-14(15
    )18)7-10-3-5-11(16)6-4-10
    /h3-7,9,16H,8H2,1-2H3/b12
    -7-;
    GPURHDUTZUYAFI-GHXNOFRVSA-N    		 CC(C)CN1C(=O)/C(=C/c2ccc(cc2)O)/SC1=S; C
    C(C)CN1C(=O)C(=Cc2ccc(cc2)O)SC1=S; CC(C)
    CN1C(=S)SC(=C/c2ccc(O)cc2)\C1=O; CC(C)CN
    1C(=S)SC(=Cc2ccc(O)cc2)C1=O    		 (5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
    3286
    2Q2
    ZINC000001532586    		 10 C6 H12 O7 InChI=1S/C6H12O7/c7-1-2(8
    )3(9)4(10)5(11)6(12)13/h2
    -5,7-11H,1H2,(H,12,13)/t2
    -,3+,4+,5-/m0/s1;
    RGHNJXZEOKUKBD-RSJOWCBRSA-N    		 C([C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O
    )O)O; C(C(C(C(C(C(=O)O)O)O)O)O)O; OC[C@H
    ](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O; OC
    [CH](O)[CH](O)[CH](O)[CH](O)C(O)=O; O=C(
    O)C(O)C(O)C(O)C(O)CO    		 L-galactonic acid
    3287
    2Q4
    CHEMBL2398716
    ZINC000096272183    		 1 C23 H35 Cl N2 O4 InChI=1S/C23H35ClN2O4/c1-
    15(2)19(25-18(27)13-22(5,
    6)29)20(28)26-12-11-23(30
    ,21(3,4)14-26)16-7-9-17(2
    4)10-8-16/h7-10,15,19,29-
    30H,11-14H2,1-6H3,(H,25,2
    7)/t19-,23+/m1/s1;
    PTNKPLPRPJERNR-XXBNENTESA-N    		 CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@
    ](O)(c2ccc(Cl)cc2)C(C)(C)C1; O=C(N2CCC(O
    )(c1ccc(Cl)cc1)C(C)(C2)C)C(NC(=O)CC(O)(C
    )C)C(C)C; CC(C)[C@H](C(=O)N1CC[C@@](C(C1
    )(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC(C)(C)O; C
    C(C)C(C(=O)N1CCC(C(C1)(C)C)(c2ccc(cc2)Cl
    )O)NC(=O)CC(C)(C)O; CC(C)[CH](NC(=O)CC(C
    )(C)O)C(=O)N1CC[C](O)(c2ccc(Cl)cc2)C(C)(
    C)C1    		 N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide
    3288
    2Q5
    ZINC000098208234    		 8 C12 H26 O5 InChI=1S/C12H26O5/c1-9(14
    )6-15-11(3)8-17-12(4)7-16
    -10(2)5-13/h9-14H,5-8H2,1
    -4H3/t9-,10-,11+,12-/m1/s
    1;
    QVHMSMOUDQXMRS-WISYIIOYSA-N    		 C[C@@H](O)CO[C@@H](C)CO[C@H](C)CO[C@H](C
    )CO; OC(COC(COC(COC(C)CO)C)C)C; C[C@H](C
    O)OC[C@@H](C)OC[C@H](C)OC[C@@H](C)O; C[C
    H](O)CO[CH](C)CO[CH](C)CO[CH](C)CO; CC(C
    O)OCC(C)OCC(C)OCC(C)O    		 (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol
    3289
    2Q6
    CHEMBL4437643
    ZINC000230583416    		 2 C44 H55 N5 O5 InChI=1S/C44H55N5O5/c1-53
    -44(52)47-30-36(28-32-27-
    35-14-7-8-16-40(35)46-29-
    32)33-19-23-38(24-20-33)5
    4-26-9-3-4-11-31-17-21-37
    (22-18-31)48-42(50)41(34-
    12-5-2-6-13-34)49-25-10-1
    5-39(45)43(49)51/h7-8,14,
    16-24,27,29,34,36,39,41H,
    2-6,9-13,15,25-26,28,30,4
    5H2,1H3,(H,47,52)(H,48,50
    )/t36-,39+,41+/m1/s1;
    IGRIVAWLJUPVMM-UDEWTJCRSA-N    		 COC(=O)NCC(Cc1cc2ccccc2nc1)c3ccc(cc3)OCC
    CCCc4ccc(cc4)NC(=O)C(C5CCCCC5)N6CCCC(C6=
    O)N; COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3c
    cc(OCCCCCc4ccc(NC(=O)[C@H](C5CCCCC5)N6CC
    C[C@H](N)C6=O)cc4)cc3; COC(=O)NC[C@@H](C
    c1cc2ccccc2nc1)c3ccc(cc3)OCCCCCc4ccc(cc4
    )NC(=O)[C@H](C5CCCCC5)N6CCC[C@@H](C6=O)N
    ; O=C(OC)NCC(c4ccc(OCCCCCc1ccc(cc1)NC(=O
    )C(N2C(=O)C(N)CCC2)C3CCCCC3)cc4)Cc5cc6cc
    ccc6nc5; COC(=O)NC[CH](Cc1cnc2ccccc2c1)c
    3ccc(OCCCCCc4ccc(NC(=O)[CH](C5CCCCC5)N6C
    CC[CH](N)C6=O)cc4)cc3    		 methyl [(2S)-2-[4-({5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}oxy)phenyl]-3-(quinolin-3-yl)propyl]carbamate
    3290
    2Q7
    CHEMBL5273641    		 1 C27 H35 F2 N11 O4 InChI=1S/C27H35F2N11O4/c1
    -2-19(41)37-5-3-17(4-6-37
    )24(43)31-16-20(42)38-7-9
    -39(10-8-38)26-34-23(18-1
    5-32-25(30)33-21(18)22(28
    )29)35-27(36-26)40-11-13-
    44-14-12-40/h2,15,17,22H,
    1,3-14,16H2,(H,31,43)(H2,
    30,32,33);
    YAPSKJOBRAWBJI-UHFFFAOYSA-N    		 C=CC(=O)N1CCC(CC1)C(=O)NCC(=O)N1CCN(CC1)
    c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1; Nc
    1ncc(c2nc(nc(n2)N3CCN(CC3)C(=O)CNC(=O)C4
    CCN(CC4)C(=O)C=C)N5CCOCC5)c(n1)C(F)F; C=
    CC(=O)N1CCC(CC1)C(=O)NCC(=O)N2CCN(CC2)c3
    nc(nc(n3)N4CCOCC4)c5cnc(nc5C(F)F)N    		 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]-1-(prop-2-enoyl)piperidine-4-carboxamide
    3291
    2Q8
    CHEMBL3235330
    ZINC000169307782    		 1 C21 H25 N3 O2 InChI=1S/C21H25N3O2/c1-21
    (2)10-16-19(18(25)11-21)1
    5-8-9-23(3)12-17(15)24(16
    )14-6-4-13(5-7-14)20(22)2
    6/h4-7H,8-12H2,1-3H3,(H2,
    22,26);
    SMJJAAHWGIEVIU-UHFFFAOYSA-N    		 O=C(N)c4ccc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C
    3)(C)C)cc4; CC1(Cc2c(c3c(n2c4ccc(cc4)C(=
    O)N)CN(CC3)C)C(=O)C1)C; CN1CCc2c(C1)n(c3
    CC(C)(C)CC(=O)c23)c4ccc(cc4)C(N)=O    		 4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide
    3292
    2Q9
    CHEMBL3235345
    ZINC000098208235    		 1 C26 H34 N4 O2 InChI=1S/C26H34N4O2/c1-15
    (2)28-19-11-17(10-16-6-8-
    27-25(32)23(16)19)30-20-1
    2-26(3,4)13-22(31)24(20)1
    8-7-9-29(5)14-21(18)30/h1
    0-11,15,28H,6-9,12-14H2,1
    -5H3,(H,27,32);
    SAYWXJCRCITRBW-UHFFFAOYSA-N    		 CC(C)Nc1cc(cc2c1C(=O)NCC2)n3c4c(c5c3CN(C
    C5)C)C(=O)CC(C4)(C)C; O=C5NCCc4cc(n1c3c(
    c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(NC(C)C)c
    45; CC(C)Nc1cc(cc2CCNC(=O)c12)n3c4CN(C)C
    Cc4c5C(=O)CC(C)(C)Cc35    		 2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one
    3293
    2QA
    CHEMBL3235353
    ZINC000098208236    		 1 C25 H30 N2 O2 InChI=1S/C25H30N2O2/c1-15
    -14-27(20-12-25(2,3)13-21
    (28)22(15)20)18-10-17-8-9
    -26-24(29)23(17)19(11-18)
    16-6-4-5-7-16/h10-11,14,1
    6H,4-9,12-13H2,1-3H3,(H,2
    6,29);
    AMWZXPSBURRZMG-UHFFFAOYSA-N    		 O=C2NCCc1cc(cc(c12)C3CCCC3)n5c4c(C(=O)CC
    (C4)(C)C)c(c5)C; Cc1cn(c2c1C(=O)CC(C2)(C
    )C)c3cc4c(c(c3)C5CCCC5)C(=O)NCC4; Cc1cn(
    c2CC(C)(C)CC(=O)c12)c3cc4CCNC(=O)c4c(c3)
    C5CCCC5    		 8-cyclopentyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
    3294
    2QB    		 0 C6 H8 N6 InChI=1S/C6H8N6/c1-4-9-2-
    5(3-10-12-8)6(7)11-4/h2H,
    3H2,1H3,(H2,7,9,11);
    HRZOZFYDZBEQQQ-UHFFFAOYSA-N    		 Cc1ncc(CN=[N+]=[N-])c(N)n1; Cc1ncc(c(n1)
    N)CN=[N+]=[N-]; [N-]=[N+]=N/Cc1cnc(nc1N)
    C    		 5-(azidomethyl)-2-methylpyrimidin-4-amine
    3295
    2QC
    CHEMBL3775458
    ZINC000000158841    		 4 C9 H9 N3 S InChI=1S/C9H9N3S/c10-5-7-
    1-3-8(4-2-7)9-6-13-12-11-
    9/h1-4,6H,5,10H2;
    FWSCINFUBQNPJM-UHFFFAOYSA-N    		 c1cc(ccc1CN)c2csnn2; NCc1ccc(cc1)c2csnn2
    ; n1nscc1c2ccc(cc2)CN    		 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine
    3296
    2QD
    CHEMBL500042
    ZINC000040974521    		 1 C9 H16 N2 O5 InChI=1S/C9H16N2O5/c1-11-
    7(12)3-2-5(8(13)14)4-6(10
    )9(15)16/h5-6H,2-4,10H2,1
    H3,(H,11,12)(H,13,14)(H,1
    5,16)/t5-,6+/m1/s1;
    NIJAFEMYFNBSBE-RITPCOANSA-N    		 O=C(O)C(N)CC(C(=O)O)CCC(=O)NC; CNC(=O)CC
    [C@H](C[C@@H](C(=O)O)N)C(=O)O; CNC(=O)CC
    [C@H](C[C@H](N)C(O)=O)C(O)=O; CNC(=O)CC[
    CH](C[CH](N)C(O)=O)C(O)=O; CNC(=O)CCC(CC
    (C(=O)O)N)C(=O)O    		 (4R)-4-[3-(methylamino)-3-oxopropyl]-L-glutamic acid
    3297
    2QE
    CHEMBL482080
    ZINC000040934342    		 1 C9 H15 N O6 InChI=1S/C9H15NO6/c1-16-7
    (11)3-2-5(8(12)13)4-6(10)
    9(14)15/h5-6H,2-4,10H2,1H
    3,(H,12,13)(H,14,15)/t5-,
    6+/m1/s1;
    IPTIKQIFOOZKAT-RITPCOANSA-N    		 COC(=O)CC[C@H](C[C@@H](C(=O)O)N)C(=O)O;
    COC(=O)CC[CH](C[CH](N)C(O)=O)C(O)=O; O=C
    (OC)CCC(C(=O)O)CC(C(=O)O)N; COC(=O)CC[C@
    H](C[C@H](N)C(O)=O)C(O)=O; COC(=O)CCC(CC
    (C(=O)O)N)C(=O)O    		 (2S,4R)-4-(3-Methoxy-3-oxopropyl) glutamic acid;
    (4R)-4-(3-methoxy-3-oxopropyl)-L-glutamic acid
    3298
    2QF
    ZINC000098208237    		 3 C22 H16 F2 N2 O3 S InChI=1S/C22H16F2N2O3S/c2
    3-17-11-18(24)13-21(12-17
    )30(28,29)20-5-3-15(4-6-2
    0)14-25-22(27)16-7-9-26-8
    -1-2-19(26)10-16/h1-13H,1
    4H2,(H,25,27);
    XVCMNEXVVACQMR-UHFFFAOYSA-N    		 Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3
    ccn4cccc4c3)cc2; c1cc2cc(ccn2c1)C(=O)NCc
    3ccc(cc3)S(=O)(=O)c4cc(cc(c4)F)F; Fc1cc(
    cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cc3c
    ccn3cc4    		 N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide
    3299
    2QG
    CHEMBL17289
    DB12980
    ZINC000013282570    		 3 C19 H22 Cl N5 O InChI=1S/C19H22ClN5O/c20-
    16-5-7-18(8-6-16)26-14-4-
    2-1-3-11-23-19(24-15-21)2
    5-17-9-12-22-13-10-17/h5-
    10,12-13H,1-4,11,14H2,(H2
    ,22,23,24,25);
    BOIPLTNGIAPDBY-UHFFFAOYSA-N    		 Clc2ccc(OCCCCCC/N=C(\NC#N)Nc1ccncc1)cc2;
    c1cc(ccc1OCCCCCC/N=C(\NC#N)/Nc2ccncc2)C
    l; Clc1ccc(OCCCCCCN=C(NC#N)Nc2ccncc2)cc1
    ; c1cc(ccc1OCCCCCCN=C(NC#N)Nc2ccncc2)Cl    		 2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
    3300
    2QH
    ZINC000073313174    		 1 C25 H22 F3 N5 O InChI=1S/C25H22F3N5O/c1-1
    5-10-17(6-8-21(15)34-2)25
    (22-31-13-24(27,28)14-33(
    22)23(29)32-25)18-5-7-20(
    26)19(11-18)16-4-3-9-30-1
    2-16/h3-12H,13-14H2,1-2H3
    ,(H2,29,32)/t25-/m1/s1;
    YGQLOGGNUHAJMB-RUZDIDTESA-N    		 Fc2ccc(cc2c1cccnc1)C4(N=C(N)N3C4=NCC(F)(
    F)C3)c5ccc(OC)c(c5)C; COc1ccc(cc1C)[C@@]
    2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(F)c(c4)c5
    cccnc5; COc1ccc(cc1C)[C]2(N=C(N)N3CC(F)(
    F)CN=C23)c4ccc(F)c(c4)c5cccnc5; Cc1cc(cc
    c1OC)[C@]2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(
    c(c4)c5cccnc5)F; Cc1cc(ccc1OC)C2(C3=NCC(
    CN3C(=N2)N)(F)F)c4ccc(c(c4)c5cccnc5)F    		 (8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
    3301
    2QI
    CHEMBL3544529
    ZINC000038791535    		 1 C23 H34 O4 InChI=1S/C23H34O4/c1-14(1
    1-22(26)27)19-8-9-20-16(5
    -4-10-23(19,20)3)6-7-17-1
    2-18(24)13-21(25)15(17)2/
    h6-7,14,18-21,24-25H,2,4-
    5,8-13H2,1,3H3,(H,26,27)/
    b16-6+,17-7-/t14-,18-,19-
    ,20+,21+,23-/m1/s1;
    MBLYZRMZFUWLOZ-ZTIKAOTBSA-N    		 CC(CC(=O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=
    C)O)O)C; C[C@H](CC(O)=O)[C@H]1CC[C@H]2\C
    (CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C
    3=C; C[CH](CC(O)=O)[CH]1CC[CH]2C(CCC[C]1
    2C)=CC=C3C[CH](O)C[CH](O)C3=C; C[C@H](CC
    (=O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=
    C/3\C[C@H](C[C@@H](C3=C)O)O)C    		 calcitroic acid;
    (3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid
    3302
    2QJ
    ZINC000098208238    		 2 C16 H12 Br Cl F3 N O4 S InChI=1S/C16H12BrClF3NO4S
    /c1-15(24,16(19,20)21)14(
    23)22-13-6-5-11(8-12(13)1
    8)27(25,26)10-4-2-3-9(17)
    7-10/h2-8,24H,1H3,(H,22,2
    3)/t15-/m1/s1;
    NPCYFKFOPWAEFV-OAHLLOKOSA-N    		 C[C](O)(C(=O)Nc1ccc(cc1Cl)[S](=O)(=O)c2c
    ccc(Br)c2)C(F)(F)F; O=S(=O)(c1cc(Br)ccc1
    )c2ccc(NC(=O)C(O)(C)C(F)(F)F)c(Cl)c2; CC
    (C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2cccc(c2)Br
    )(C(F)(F)F)O; C[C@@](C(=O)Nc1ccc(cc1Cl)S
    (=O)(=O)c2cccc(c2)Br)(C(F)(F)F)O; C[C@@]
    (O)(C(=O)Nc1ccc(cc1Cl)[S](=O)(=O)c2cccc(
    Br)c2)C(F)(F)F    		 (2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
    3303
    2QK
    CHEMBL3422063
    ZINC000146673675    		 2 C29 H31 Cl N4 O2 InChI=1S/C29H31ClN4O2/c1-
    3-26(23-6-4-5-7-25(23)30)
    31-29(35)20-10-13-27-24(1
    8-20)28(33-32-27)19-8-11-
    21(12-9-19)36-22-14-16-34
    (2)17-15-22/h4-13,18,22,2
    6H,3,14-17H2,1-2H3,(H,31,
    35)(H,32,33)/t26-/m1/s1;
    XEADJJXUBNVGAN-AREMUKBSSA-N    		 CCC(c1ccccc1Cl)NC(=O)c2ccc3c(c2)c(n[nH]3
    )c4ccc(cc4)OC5CCN(CC5)C; CC[C@H](c1ccccc
    1Cl)NC(=O)c2ccc3c(c2)c(n[nH]3)c4ccc(cc4)
    OC5CCN(CC5)C; CC[C@@H](NC(=O)c1ccc2[nH]n
    c(c3ccc(OC4CCN(C)CC4)cc3)c2c1)c5ccccc5Cl
    ; CC[CH](NC(=O)c1ccc2[nH]nc(c3ccc(OC4CCN
    (C)CC4)cc3)c2c1)c5ccccc5Cl; Clc1ccccc1C(
    NC(=O)c2cc3c(cc2)nnc3c5ccc(OC4CCN(C)CC4)
    cc5)CC    		 N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide
    3304
    2QL
    ZINC000098208239    		 0 C24 H18 O3 InChI=1S/C24H18O3/c25-19-
    11-17-18(23(26)24(19)27)1
    0-13-9-8-12-4-3-7-15-14-5
    -1-2-6-16(14)22(17)21(13)
    20(12)15/h1-10,19,23-27H,
    11H2/t19-,23-,24-/m1/s1;
    HWQNIRBJKZENJU-CTUHWIOQSA-N    		 c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)C(C(C
    (C6)O)O)O; O[CH]1Cc2c(cc3ccc4cccc5c6cccc
    c6c2c3c45)[CH](O)[CH]1O; O[C@@H]1Cc2c(cc
    3ccc4cccc5c6ccccc6c2c3c45)[C@@H](O)[C@@H
    ]1O; OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc
    5)CC(O)C6O; c1ccc2c(c1)c3cccc4c3c5c2c6c(
    cc5cc4)[C@H]([C@@H]([C@@H](C6)O)O)O    		 (11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol
    3305
    2QM
    CHEMBL594019
    ZINC000049756986    		 1 C22 H24 I N3 O7 InChI=1S/C22H24IN3O7/c23-
    15-8-4-14(5-9-15)19(28)24
    -12-2-1-3-17(20(29)30)25-
    22(33)26-18(21(31)32)13-6
    -10-16(27)11-7-13/h4-11,1
    7-18,27H,1-3,12H2,(H,24,2
    8)(H,29,30)(H,31,32)(H2,2
    5,26,33)/t17-,18-/m0/s1;
    GVEULWULTXBFPM-ROUUACIJSA-N    		 c1cc(ccc1C(C(=O)O)NC(=O)NC(CCCCNC(=O)c2c
    cc(cc2)I)C(=O)O)O; c1cc(ccc1[C@@H](C(=O)
    O)NC(=O)N[C@@H](CCCCNC(=O)c2ccc(cc2)I)C(
    =O)O)O; OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc
    1)NC(=O)N[C@H](C(O)=O)c2ccc(O)cc2; Ic1cc
    c(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(c2ccc(
    O)cc2)C(=O)O; OC(=O)[CH](CCCCNC(=O)c1ccc
    (I)cc1)NC(=O)N[CH](C(O)=O)c2ccc(O)cc2    		 N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
    3306
    2QN
    CHEMBL593331
    ZINC000049757101    		 1 C22 H25 I N4 O6 InChI=1S/C22H25IN4O6/c23-
    16-6-4-15(5-7-16)19(28)25
    -10-2-1-3-17(20(29)30)26-
    22(33)27-18(21(31)32)13-1
    4-8-11-24-12-9-14/h4-9,11
    -12,17-18H,1-3,10,13H2,(H
    ,25,28)(H,29,30)(H,31,32)
    (H2,26,27,33)/t17-,18-/m0
    /s1;
    AHYKHJQLXJPPOS-ROUUACIJSA-N    		 c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(Cc2
    ccncc2)C(=O)O)I; Ic1ccc(cc1)C(=O)NCCCCC(
    C(=O)O)NC(=O)NC(C(=O)O)Cc2ccncc2; c1cc(c
    cc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H]
    (Cc2ccncc2)C(=O)O)I; OC(=O)[CH](CCCCNC(=
    O)c1ccc(I)cc1)NC(=O)N[CH](Cc2ccncc2)C(O)
    =O; OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC
    (=O)N[C@@H](Cc2ccncc2)C(O)=O    		 N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
    3307
    2QO
    ZINC000213029638    		 1 C18 H16 O3 InChI=1S/C18H16O3/c1-2-4-
    13-5-3-6-15(11-13)16-12-1
    4(7-9-17(16)19)8-10-18(20
    )21/h2-3,5-12,19H,1,4H2,(
    H,20,21)/b10-8+;
    RHYATHLMUIVCPK-CSKARUKUSA-N    		 OC(=O)/C=C/c1ccc(O)c(c1)c2cccc(CC=C)c2;
    O=C(O)\C=C\c2ccc(O)c(c1cc(ccc1)C\C=C)c2;
    C=CCc1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O; O
    C(=O)C=Cc1ccc(O)c(c1)c2cccc(CC=C)c2; C=C
    Cc1cccc(c1)c2cc(ccc2O)C=CC(=O)O    		 (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid;
    (E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid
    3308
    2QP
    CHEMBL604257
    ZINC000049766737    		 1 C21 H24 I N3 O7 InChI=1S/C21H24IN3O7/c22-
    14-8-6-13(7-9-14)18(26)23
    -10-2-1-5-16(19(27)28)24-
    21(31)25-17(20(29)30)12-1
    5-4-3-11-32-15/h3-4,6-9,1
    1,16-17H,1-2,5,10,12H2,(H
    ,23,26)(H,27,28)(H,29,30)
    (H2,24,25,31)/t16-,17-/m0
    /s1;
    XDHPABCLBICMJM-IRXDYDNUSA-N    		 c1cc(oc1)C[C@@H](C(=O)O)NC(=O)N[C@@H](CC
    CCNC(=O)c2ccc(cc2)I)C(=O)O; c1cc(oc1)CC(
    C(=O)O)NC(=O)NC(CCCCNC(=O)c2ccc(cc2)I)C(
    =O)O; OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)
    NC(=O)N[C@@H](Cc2occc2)C(O)=O; OC(=O)[CH
    ](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](Cc2o
    ccc2)C(O)=O; Ic1ccc(cc1)C(=O)NCCCCC(C(=O
    )O)NC(=O)NC(C(=O)O)Cc2occc2    		 N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
    3309
    2QQ
    CHEMBL595408
    ZINC000045350090    		 1 C19 H22 I N3 O6 InChI=1S/C19H22IN3O6/c1-2
    -5-14(17(25)26)22-19(29)2
    3-15(18(27)28)6-3-4-11-21
    -16(24)12-7-9-13(20)10-8-
    12/h1,7-10,14-15H,3-6,11H
    2,(H,21,24)(H,25,26)(H,27
    ,28)(H2,22,23,29)/t14-,15
    -/m0/s1;
    RJKIJHLQIZZWQR-GJZGRUSLSA-N    		 O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C
    (=O)O)CC#C; C#CCC(C(=O)O)NC(=O)NC(CCCCNC
    (=O)c1ccc(cc1)I)C(=O)O; C#CC[C@@H](C(=O)
    O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)I)C(
    =O)O; OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)N
    C(=O)N[CH](CC#C)C(O)=O; OC(=O)[C@H](CCCC
    NC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC#C)C(O
    )=O    		 N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
    3310
    2QR
    ZINC000098208240    		 1 C22 H33 N4 O20 P3 InChI=1S/C22H33N4O20P3/c1
    -9-15(28)11(10(4-23-9)6-4
    2-47(34,35)36)5-24-12-7-4
    1-21(19(32)16(12)29)45-49
    (39,40)46-48(37,38)43-8-1
    3-17(30)18(31)20(44-13)26
    -3-2-14(27)25-22(26)33/h2
    -4,12-13,16-21,24,28-32H,
    5-8H2,1H3,(H,37,38)(H,39,
    40)(H,25,27,33)(H2,34,35,
    36)/t12-,13+,16-,17+,18+,
    19+,20+,21+/m0/s1;
    SNDXWZNPMTZYQI-LLAQWDROSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[C@H]2CO[C@H](O
    [P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H
    ](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O)[C@
    H]2O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC2C
    OC(C(C2O)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O
    3)N4C=CC(=O)NC4=O)O)O)O; Cc1ncc(CO[P](O)
    (O)=O)c(CN[CH]2CO[CH](O[P](O)(=O)O[P](O)
    (=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O
    )NC4=O)[CH](O)[CH]2O)c1O; O=C1C=CN(C(=O)
    N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC4OCC(NC
    c3c(cnc(c3O)C)COP(=O)(O)O)C(O)C4O)O)O; C
    c1c(c(c(cn1)COP(=O)(O)O)CN[C@H]2CO[C@@H]
    ([C@@H]([C@H]2O)O)OP(=O)(O)OP(=O)(O)OC[C
    @@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4
    =O)O)O)O    		 (2R,3R,4S,5S)-3,4-dihydroxy-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]tetrahydro-2H-pyr an-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    PLP-UDP-Ara4N
    3311
    2QS
    ZINC000049766592    		 1 C19 H24 I N3 O7 InChI=1S/C19H24IN3O7/c20-
    12-6-4-11(5-7-12)16(24)21
    -8-2-1-3-14(17(25)26)22-1
    9(29)23-15(18(27)28)9-13-
    10-30-13/h4-7,13-15H,1-3,
    8-10H2,(H,21,24)(H,25,26)
    (H,27,28)(H2,22,23,29)/t1
    3-,14-,15-/m0/s1;
    JIMADGCYCYENTN-KKUMJFAQSA-N    		 c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CC2
    CO2)C(=O)O)I; c1cc(ccc1C(=O)NCCCC[C@@H](
    C(=O)O)NC(=O)N[C@@H](C[C@H]2CO2)C(=O)O)I
    ; OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O
    )N[CH](C[CH]2CO2)C(O)=O; OC(=O)[C@H](CCC
    CNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](C[C@H]2
    CO2)C(O)=O; O=C(NC(C(=O)O)CC1OC1)NC(C(=O
    )O)CCCCNC(=O)c2ccc(I)cc2    		 (2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name)
    3312
    2QT
    CHEMBL3262592
    ZINC000098208241    		 1 C20 H20 F N5 O InChI=1S/C20H20FN5O/c21-1
    5-7-14(13-3-4-18-17(9-13)
    20(22)24-12-23-18)8-16(10
    -15)25-19(27)11-26-5-1-2-
    6-26/h3-4,7-10,12H,1-2,5-
    6,11H2,(H,25,27)(H2,22,23
    ,24);
    GDCGMGVDMXRLGC-UHFFFAOYSA-N    		 c1cc2c(cc1c3cc(cc(c3)F)NC(=O)CN4CCCC4)c(
    ncn2)N; O=C(Nc3cc(c2cc1c(ncnc1cc2)N)cc(F
    )c3)CN4CCCC4; Nc1ncnc2ccc(cc12)c3cc(F)cc
    (NC(=O)CN4CCCC4)c3    		 N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
    3313
    2QU
    CHEMBL3262590
    ZINC000098208242    		 1 C12 H8 F N5 InChI=1S/C12H8FN5/c13-10-
    5-7(3-4-15-10)8-1-2-9-11(
    18-8)12(14)17-6-16-9/h1-6
    H,(H2,14,16,17);
    CLODUYRNZMIONW-UHFFFAOYSA-N    		 Nc1ncnc2ccc(nc12)c3ccnc(F)c3; Fc3nccc(c2
    nc1c(ncnc1N)cc2)c3; c1cc(nc2c1ncnc2N)c3c
    cnc(c3)F    		 6-(2-fluoropyridin-4-yl)pyrido[3,2-d]pyrimidin-4-amine
    3314
    2QV
    CHEMBL3262583
    ZINC000098208243    		 1 C14 H10 Cl N3 InChI=1S/C14H10ClN3/c15-1
    1-3-1-2-9(6-11)10-4-5-13-
    12(7-10)14(16)18-8-17-13/
    h1-8H,(H2,16,17,18);
    NFVSMRPXCHVTAG-UHFFFAOYSA-N    		 Nc1ncnc2ccc(cc12)c3cccc(Cl)c3; c1cc(cc(c
    1)Cl)c2ccc3c(c2)c(ncn3)N; Clc3cccc(c2cc1
    c(ncnc1N)cc2)c3    		 6-(3-chlorophenyl)quinazolin-4-amine
    3315
    2QW    		 2 C20 H31 N3 O2 Se InChI=1S/C20H31N3O2Se/c1-
    14-8-10-16(11-9-14)22-20(
    25)18(15-6-4-3-5-7-15)23-
    19(24)17(21)12-13-26-2/h8
    -11,15,17-18H,3-7,12-13,2
    1H2,1-2H3,(H,22,25)(H,23,
    24)/t17-,18-/m0/s1;
    VAUYIWWHFJNKTF-ROUUACIJSA-N    		 Cc1ccc(cc1)NC(=O)[C@H](C2CCCCC2)NC(=O)[C
    @H](CC[Se]C)N; C[Se]CC[CH](N)C(=O)N[CH](
    C1CCCCC1)C(=O)Nc2ccc(C)cc2; O=C(Nc1ccc(c
    c1)C)C(NC(=O)C(N)CC[Se]C)C2CCCCC2; C[Se]
    CC[C@H](N)C(=O)N[C@@H](C1CCCCC1)C(=O)Nc2
    ccc(C)cc2; Cc1ccc(cc1)NC(=O)C(C2CCCCC2)N
    C(=O)C(CC[Se]C)N    		 (2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxoethyl}-4-(methylselanyl)butanamide
    3316
    2QX
    ZINC000230583478    		 2 C44 H54 F N5 O4 InChI=1S/C44H54FN5O4/c1-5
    4-44(53)48-29-35(26-32-25
    -34-15-8-9-17-40(34)47-28
    -32)37-27-31(20-23-38(37)
    45)12-5-2-4-11-30-18-21-3
    6(22-19-30)49-42(51)41(33
    -13-6-3-7-14-33)50-24-10-
    16-39(46)43(50)52/h8-9,15
    ,17-23,25,27-28,33,35,39,
    41H,2-7,10-14,16,24,26,29
    ,46H2,1H3,(H,48,53)(H,49,
    51)/t35-,39+,41+/m1/s1;
    SDVPSGCYRLUZSS-WXSHXSFMSA-N    		 COC(=O)NC[CH](Cc1cnc2ccccc2c1)c3cc(CCCCC
    c4ccc(NC(=O)[CH](C5CCCCC5)N6CCC[CH](N)C6
    =O)cc4)ccc3F; COC(=O)NC[C@@H](Cc1cnc2ccc
    cc2c1)c3cc(CCCCCc4ccc(NC(=O)[C@H](C5CCCC
    C5)N6CCC[C@H](N)C6=O)cc4)ccc3F; O=C(OC)N
    CC(c1c(F)ccc(c1)CCCCCc2ccc(cc2)NC(=O)C(N
    3C(=O)C(N)CCC3)C4CCCCC4)Cc5cc6ccccc6nc5;
    COC(=O)NCC(Cc1cc2ccccc2nc1)c3cc(ccc3F)C
    CCCCc4ccc(cc4)NC(=O)C(C5CCCCC5)N6CCCC(C6
    =O)N; COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3
    cc(ccc3F)CCCCCc4ccc(cc4)NC(=O)[C@H](C5CC
    CCC5)N6CCC[C@@H](C6=O)N    		 methyl [(2S)-2-(5-{5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}-2-fluorophenyl)-3-(quinolin-3-yl)propyl]carbamate
    3317
    2QY
    ZINC000103524198    		 0 C10 H11 N O3 InChI=1S/C10H11NO3/c1-11-
    9(10(13)14)6-7-2-4-8(12)5
    -3-7/h2-6,11-12H,1H3,(H,1
    3,14)/b9-6-;
    LTQMUTIZFFDZNT-TWGQIWQCSA-N    		 CN/C(=C\c1ccc(cc1)O)/C(=O)O; CNC(=Cc1ccc
    (O)cc1)C(O)=O; O=C(O)/C(=C/c1ccc(O)cc1)N
    C; CNC(=Cc1ccc(cc1)O)C(=O)O; CN\C(=C/c1c
    cc(O)cc1)C(O)=O    		 (2Z)-3-(4-hydroxyphenyl)-2-(methylamino)prop-2-enoic acid
    3318
    2QZ    		 0 C6 H13 N O3 InChI=1S/C6H13NO3/c1-4(8)
    5(6(9)10)7(2)3/h4-5,8H,1-
    3H3,(H,9,10)/t4-,5+/m1/s1;
    CIVVRPHZRYVSCF-UHNVWZDZSA-N    		 C[C@@H](O)[C@H](N(C)C)C(O)=O; C[CH](O)[C
    H](N(C)C)C(O)=O; CC(C(C(=O)O)N(C)C)O; C[
    C@H]([C@@H](C(=O)O)N(C)C)O; O=C(O)C(N(C)
    C)C(O)C    		 N,N-dimethyl-L-threonine
    3319
    2R1
    ZINC000103524206    		 0 C6 H9 N O4 InChI=1S/C6H9NO4/c7-5(6(9
    )10)3(1-8)4-2-11-4/h4,8H,
    1-2,7H2,(H,9,10)/b5-3+/t4
    -/m0/s1;
    YMRVZAJPNVCTTL-MXFQXMHVSA-N    		 NC(C(O)=O)=C(CO)[CH]1CO1; C1C(O1)C(=C(C(
    =O)O)N)CO; C1[C@H](O1)/C(=C(\C(=O)O)/N)/
    CO; N\C(C(O)=O)=C(CO)\[C@@H]1CO1; O=C(O)
    /C(N)=C(/CO)C1OC1    		 (2E)-2-amino-4-hydroxy-3-[(2R)-oxiran-2-yl]but-2-enoic acid
    3320
    2R2
    CHEMBL3741545
    ZINC000263620243    		 2 C17 H19 F3 N4 O4 S InChI=1S/C17H19F3N4O4S/c1
    -10-11(17(18,19)20)9-12-1
    4(13(10)24(26)27)29-15(21
    -12)16(25)23-5-3-22(4-6-2
    3)7-8-28-2/h9H,3-8H2,1-2H
    3;
    AOMUWGOWJLARPE-UHFFFAOYSA-N    		 Cc1c(cc2c(c1[N+](=O)[O-])sc(n2)C(=O)N3CC
    N(CC3)CCOC)C(F)(F)F; COCCN1CCN(CC1)C(=O)
    c2sc3c(cc(c(C)c3[N+]([O-])=O)C(F)(F)F)n2
    ; FC(F)(F)c1cc2nc(sc2c(c1C)[N+]([O-])=O)
    C(=O)N3CCN(CCOC)CC3    		 [4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone
    3321
    2R3
    ZINC000011887869    		 0 C10 H13 N O4 InChI=1S/C10H13NO4/c1-15-
    7-4-2-6(3-5-7)9(12)8(11)1
    0(13)14/h2-5,8-9,12H,11H2
    ,1H3,(H,13,14)/t8-,9+/m0/
    s1;
    YEMITEDRQMFNKS-DTWKUNHWSA-N    		 COc1ccc(cc1)C(C(C(=O)O)N)O; COc1ccc(cc1)
    [C@H]([C@@H](C(=O)O)N)O; COc1ccc(cc1)[C@
    @H](O)[C@H](N)C(O)=O; COc1ccc(cc1)[CH](O
    )[CH](N)C(O)=O; O=C(O)C(N)C(O)c1ccc(OC)c
    c1    		 (betaR)-beta-hydroxy-O-methyl-L-tyrosine
    3322
    2R4
    CHEMBL188678
    ZINC000003938693    		 2 C25 H19 N O3 S InChI=1S/C25H19NO3S/c27-2
    1-15-23(26-11-13-28-14-12
    -26)29-24-17(6-3-9-20(21)
    24)19-8-4-7-18-16-5-1-2-1
    0-22(16)30-25(18)19/h1-10
    ,15H,11-14H2;
    JAMULYFATHSZJM-UHFFFAOYSA-N    		 O=C5c6cccc(c2cccc1c3c(sc12)cccc3)c6OC(N4
    CCOCC4)=C5; O=C1C=C(Oc2c1cccc2c3cccc4c3s
    c5ccccc45)N6CCOCC6; c1ccc2c(c1)c3cccc(c3
    s2)c4cccc5c4OC(=CC5=O)N6CCOCC6    		 8-(dibenzo[b,d]thiophen-4-yl)-2-(morpholin-4-yl)-4H-chromen-4-one;
    NU7441
    3323
    2R5
    ZINC000098208247    		 0 C27 H32 N6 O3 S InChI=1S/C27H32N6O3S/c1-2
    0-19-28-26(30-21-10-12-23
    (13-11-21)36-17-16-33-14-
    5-6-15-33)31-25(20)29-22-
    8-7-9-24(18-22)37(34,35)3
    2-27(2,3)4/h5-15,18-19,32
    H,16-17H2,1-4H3,(H2,28,29
    ,30,31);
    PDGYCXUDHRCGRT-UHFFFAOYSA-N    		 Cc1cnc(Nc2ccc(OCCn3cccc3)cc2)nc1Nc4cccc(
    c4)[S](=O)(=O)NC(C)(C)C; Cc1cnc(nc1Nc2cc
    cc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCn
    4cccc4; O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2n
    c(ncc2C)Nc4ccc(OCCn3cccc3)cc4    		 N-tert-butyl-3-{[5-methyl-2-({4-[2-(1H-pyrrol-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide;
    TG101348
    3324
    2R6
    CHEMBL3235352
    ZINC000098208248    		 1 C24 H30 N2 O2 InChI=1S/C24H30N2O2/c1-14
    (2)8-17-10-18(9-16-6-7-25
    -23(28)22(16)17)26-13-15(
    3)21-19(26)11-24(4,5)12-2
    0(21)27/h9-10,13-14H,6-8,
    11-12H2,1-5H3,(H,25,28);
    WLNBQNXELZHTAX-UHFFFAOYSA-N    		 CC(C)Cc1cc(cc2CCNC(=O)c12)n3cc(C)c4C(=O)
    CC(C)(C)Cc34; O=C2NCCc1cc(cc(c12)CC(C)C)
    n4c3c(C(=O)CC(C3)(C)C)c(c4)C; Cc1cn(c2c1
    C(=O)CC(C2)(C)C)c3cc4c(c(c3)CC(C)C)C(=O)
    NCC4    		 8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one
    3325
    2R7
    CHEMBL593155
    ZINC000045348777    		 1 C18 H22 I N3 O6 InChI=1S/C18H22IN3O6/c19-
    12-6-4-11(5-7-12)14(23)20
    -10-2-1-3-13(15(24)25)21-
    17(28)22-18(8-9-18)16(26)
    27/h4-7,13H,1-3,8-10H2,(H
    ,20,23)(H,24,25)(H,26,27)
    (H2,21,22,28)/t13-/m0/s1;
    VRNHYZLBDDWTFH-ZDUSSCGKSA-N    		 c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC2(CC
    2)C(=O)O)I; O=C(NC(C(=O)O)CCCCNC(=O)c1cc
    c(I)cc1)NC2(C(=O)O)CC2; OC(=O)[CH](CCCCN
    C(=O)c1ccc(I)cc1)NC(=O)NC2(CC2)C(O)=O; c
    1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)NC
    2(CC2)C(=O)O)I; OC(=O)[C@H](CCCCNC(=O)c1
    ccc(I)cc1)NC(=O)NC2(CC2)C(O)=O    		 N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine
    3326
    2R8
    CHEMBL2403888
    ZINC000096923135    		 1 C35 H47 N5 O9 S InChI=1S/C35H47N5O9S/c1-9
    -21-18-35(21,31(43)39-50(
    45,46)24-11-12-24)38-28(4
    1)26-17-23(48-29-25-13-10
    -22(47-8)16-20(25)14-15-3
    6-29)19-40(26)30(42)27(33
    (2,3)4)37-32(44)49-34(5,6
    )7/h9-10,13-16,21,23-24,2
    6-27H,1,11-12,17-19H2,2-8
    H3,(H,37,44)(H,38,41)(H,3
    9,43)/t21-,23-,26+,27-,35
    -/m1/s1;
    IYWRCNFZPNEADN-CXODAYGWSA-N    		 COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H
    ](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]4(
    C[C@H]4C=C)C(=O)N[S](=O)(=O)C5CC5)nccc2c
    1; CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=
    C)C(=O)NS(=O)(=O)C3CC3)Oc4c5ccc(cc5ccn4)
    OC)NC(=O)OC(C)(C)C; CC(C)(C)[C@@H](C(=O)
    N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C
    )C(=O)NS(=O)(=O)C3CC3)Oc4c5ccc(cc5ccn4)O
    C)NC(=O)OC(C)(C)C; COc1ccc2c(O[CH]3C[CH]
    (N(C3)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C
    )C(=O)N[C]4(C[CH]4C=C)C(=O)N[S](=O)(=O)C
    5CC5)nccc2c1; O=C(N5C(C(=O)NC2(C(=O)NS(=
    O)(=O)C1CC1)CC2/C=C)CC(Oc3nccc4c3ccc(OC)
    c4)C5)C(NC(=O)OC(C)(C)C)C(C)(C)C    		 N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-4-[(6-methoxyisoquinolin-1-yl)oxy]-L-prolinamide
    3327
    2R9
    CHEMBL2105735
    DB11586
    ZINC000085540202    		 5 C35 H46 Cl N5 O9 S InChI=1S/C35H46ClN5O9S/c1
    -9-19-16-35(19,31(44)40-5
    1(46,47)22-11-12-22)39-28
    (42)25-15-21(49-29-24-14-
    20(36)10-13-23(24)26(48-8
    )17-37-29)18-41(25)30(43)
    27(33(2,3)4)38-32(45)50-3
    4(5,6)7/h9-10,13-14,17,19
    ,21-22,25,27H,1,11-12,15-
    16,18H2,2-8H3,(H,38,45)(H
    ,39,42)(H,40,44)/t19-,21-
    ,25+,27-,35-/m1/s1;
    XRWSZZJLZRKHHD-WVWIJVSJSA-N    		 CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=
    O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC
    3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)
    C; COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@
    H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3
    (C[C@H]3C=C)C(=O)N[S](=O)(=O)C4CC4)c5cc(
    Cl)ccc15; O=C(N5C(C(=O)NC2(C(=O)NS(=O)(=
    O)C1CC1)CC2/C=C)CC(Oc3ncc(OC)c4c3cc(Cl)c
    c4)C5)C(NC(=O)OC(C)(C)C)C(C)(C)C; CC(C)(
    C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS
    (=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC
    (=O)OC(C)(C)C; COc1cnc(O[CH]2C[CH](N(C2)
    C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)
    N[C]3(C[CH]3C=C)C(=O)N[S](=O)(=O)C4CC4)c
    5cc(Cl)ccc15    		 N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide;
    Asunaprevir
    3328
    2RA
    CHEMBL420464
    ZINC000019363627    		 6 C3 H8 N2 O2 InChI=1S/C3H8N2O2/c4-1-2(
    5)3(6)7/h2H,1,4-5H2,(H,6,
    7)/t2-/m1/s1;
    PECYZEOJVXMISF-UWTATZPHSA-N    		 NC[C@@H](N)C(O)=O; NC[CH](N)C(O)=O; C([C
    @H](C(=O)O)N)N; O=C(O)C(N)CN; C(C(C(=O)O
    )N)N    		 3-amino-D-alanine;
    diaminopropanoic acid
    3329
    2RB
    CHEMBL492514
    DB06978
    ZINC000009190152    		 4 C15 H12 Br2 N2 O4 InChI=1S/C15H12Br2N2O4/c1
    -23-10-4-2-8(3-5-10)15(22
    )19-18-7-9-6-11(16)14(21)
    12(17)13(9)20/h2-7,20-21H
    ,1H3,(H,19,22)/b18-7+;
    BMGXNERTVNWBJG-CNHKJKLMSA-N    		 COc1ccc(cc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O
    )Br; Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2cc
    c(OC)cc2; COc1ccc(cc1)C(=O)NN=Cc2cc(c(c(
    c2O)Br)O)Br; COc1ccc(cc1)C(=O)NN=Cc2cc(B
    r)c(O)c(Br)c2O; COc1ccc(cc1)C(=O)N\N=C\c
    2cc(Br)c(O)c(Br)c2O    		 N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide
    3330
    2RC
    CHEMBL2103830
    DB12010
    ZINC000043131420    		 1 C23 H26 F N6 O9 P InChI=1S/C23H26FN6O9P/c1-
    23(2)21(31)30(11-38-40(32
    ,33)34)20-14(39-23)6-7-17
    (28-20)27-19-13(24)10-25-
    22(29-19)26-12-8-15(35-3)
    18(37-5)16(9-12)36-4/h6-1
    0H,11H2,1-5H3,(H2,32,33,3
    4)(H2,25,26,27,28,29);
    GKDRMWXFWHEQQT-UHFFFAOYSA-N    		 COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(
    CO[P](O)(O)=O)c4n3)n2)cc(OC)c1OC; Fc1cnc
    (nc1Nc2nc3N(C(=O)C(Oc3cc2)(C)C)COP(=O)(O
    )O)Nc4cc(OC)c(OC)c(OC)c4; CC1(C(=O)N(c2c
    (ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)O
    C)F)O1)COP(=O)(O)O)C    		 [6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate;
    Fostamatinib
    3331
    2RD
    CHEMBL1229989
    DB06979
    ZINC000016052525    		 1 C15 H27 N3 O2 S InChI=1S/C15H27N3O2S/c1-2
    -3-4-5-6-7-8-9-10-11-12-2
    1-14-13(15(19)20)16-18-17
    -14/h2-12H2,1H3,(H,19,20)
    (H,16,17,18);
    IEZPFPQAXAREGM-UHFFFAOYSA-N    		 CCCCCCCCCCCCSc1[nH]nnc1C(O)=O; CCCCCCCCC
    CCCSc1c(nn[nH]1)C(=O)O; O=C(O)c1nnnc1SCC
    CCCCCCCCCC    		 5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid;
    4-carboxy-5-dodecylsulfanyl-1,2,3-triazole
    3332
    2RE
    CHEMBL278041
    ZINC000089221712    		 2 C20 H14 F N3 O InChI=1S/C20H14FN3O/c21-1
    6-5-1-13(2-6-16)18-19(14-
    9-11-22-12-10-14)24-20(23
    -18)15-3-7-17(25)8-4-15/h
    1-12,25H,(H,23,24);
    QHKYPYXTTXKZST-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F
    )cc4; c1cc(ccc1c2[nH]c(c(n2)c3ccc(cc3)F)
    c4ccncc4)O; Fc4ccc(c2nc(c1ccc(O)cc1)nc2c
    3ccncc3)cc4    		 4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol
    3333
    2RF
    CHEMBL160333
    ZINC000014946002    		 1 C16 H10 Cl2 N2 O3 InChI=1S/C16H10Cl2N2O3/c1
    7-9-3-1-2-8(6-9)13-14(16(
    23)20-15(13)22)19-10-4-5-
    12(21)11(18)7-10/h1-7,21H
    ,(H2,19,20,22,23);
    YYGKSMKAYKZSBC-UHFFFAOYSA-N    		 O=C2C(Nc1cc(Cl)c(O)cc1)=C(C(=O)N2)c3cccc
    (Cl)c3; Oc1ccc(NC2=C(C(=O)NC2=O)c3cccc(C
    l)c3)cc1Cl; c1cc(cc(c1)Cl)C2=C(C(=O)NC2=
    O)Nc3ccc(c(c3)Cl)O    		 3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophenyl)-1H-pyrrole-2,5-dione
    3334
    2RG
    ZINC000058631760    		 17 C22 H27 N3 O7 S InChI=1S/C22H27N3O7S/c1-1
    0-17(15(9-26)11(2)27)25-1
    8(22(31)32)19(10)33-14-7-
    16(23-8-14)20(28)24-13-5-
    3-4-12(6-13)21(29)30/h3-6
    ,9-11,14-17,19,23,27H,7-8
    H2,1-2H3,(H,24,28)(H,29,3
    0)(H,31,32)/t10-,11-,14+,
    15-,16+,17-,19+/m1/s1;
    RALHTEQYPKBGFO-SAGZMZRGSA-N    		 CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)
    C(=O)Nc3cccc(c3)C(=O)O; C[C@H]1[C@@H](C(
    =N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@
    H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O; C[
    CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH
    ](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=
    O; O=C(O)c1cc(ccc1)NC(=O)C3NCC(SC2C(=NC(
    C2C)C(C=O)C(O)C)C(=O)O)C3; C[C@@H](O)[C@
    @H](C=O)[C@@H]1N=C([C@@H](S[C@@H]2CN[C@@
    H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(
    O)=O    		 (2S,3R,4S)-4-({(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl}sulfanyl)-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    ERTAPENEM, bound form POST-ISOMERIZED
    3335
    2RH
    ZINC000000407032    		 2 C6 H12 O3 InChI=1S/C6H12O3/c1-4(2)3
    -5(7)6(8)9/h4-5,7H,3H2,1-
    2H3,(H,8,9)/t5-/m1/s1;
    LVRFTAZAXQPQHI-RXMQYKEDSA-N    		 CC(C)C[C@H](C(=O)O)O; CC(C)C[C@@H](O)C(O
    )=O; CC(C)C[CH](O)C(O)=O; CC(C)CC(C(=O)O
    )O; O=C(O)C(O)CC(C)C    		 (2R)-2-hydroxy-4-methylpentanoic acid;
    (R)-2-hydroxyisocaproate
    3336
    2RI    		 2 C30 H26 F N3 O4 InChI=1S/C30H26FN3O4/c1-1
    8(20-9-11-22(31)12-10-20)
    33-29(36)28(21-6-5-15-32-
    17-21)34(30(37)19(2)35)23
    -13-14-25-24-7-3-4-8-26(2
    4)38-27(25)16-23/h3-19,28
    ,35H,1-2H3,(H,33,36)/t18-
    ,19+,28+/m0/s1;
    ZZPWEZVCHNBBBZ-DORSKGMSSA-N    		 CC(c1ccc(cc1)F)NC(=O)C(c2cccnc2)N(c3ccc4
    c5ccccc5oc4c3)C(=O)C(C)O; C[C@@H](c1ccc(
    cc1)F)NC(=O)[C@@H](c2cccnc2)N(c3ccc4c5cc
    ccc5oc4c3)C(=O)[C@@H](C)O; C[C@@H](O)C(=
    O)N([C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1)c2
    cccnc2)c3ccc4c(oc5ccccc45)c3; C[CH](O)C(
    =O)N([CH](C(=O)N[CH](C)c1ccc(F)cc1)c2ccc
    nc2)c3ccc4c(oc5ccccc45)c3    		 (2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide
    3337
    2RJ
    CHEMBL14212
    ZINC000036127069    		 1 C26 H26 F N5 O InChI=1S/C26H26FN5O/c1-17
    -4-3-5-23(18(17)2)33-26-2
    9-15-12-22(31-26)25-24(19
    -6-8-20(27)9-7-19)30-16-3
    2(25)21-10-13-28-14-11-21
    /h3-9,12,15-16,21,28H,10-
    11,13-14H2,1-2H3;
    YJNZNIAEANFDMJ-UHFFFAOYSA-N    		 Fc5ccc(c1ncn(c1c3nc(Oc2cccc(c2C)C)ncc3)C
    4CCNCC4)cc5; Cc1cccc(c1C)Oc2nccc(n2)c3c(
    ncn3C4CCNCC4)c5ccc(cc5)F; Cc1cccc(Oc2ncc
    c(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1C    		 2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine
    3338
    2RK
    ZINC000103524237    		 1 C22 H23 N5 O InChI=1S/C22H23N5O/c28-27
    -19-4-2-16-13-17(1-3-18(1
    6)19)21-20(14-5-9-23-10-6
    -14)25-22(26-21)15-7-11-2
    4-12-8-15/h1,3,5-6,9-10,1
    3,15,23-24H,2,4,7-8,11-12
    H2,(H,25,26)/b21-17-;
    GRRXVMYMOIITEW-FXBPSFAMSA-N    		 O=NC1=C2C=CC(C=C2CC1)=C3N=C(NC3=C4C=CNC=
    C4)C5CCNCC5; C1CNCCC1C2=NC(=C3C=CC4=C(CC
    C4=C3)N=O)C(=C5C=CNC=C5)N2; O=NC1=C2C=C\
    C(C=C2CC1)=C3\N=C(NC3=C4C=CNC=C4)C5CCNCC
    5; O=NC2=C1C=C/C(C=C1CC2)=C\4/N=C(N\C/4=
    C3\C=CNC=C3)C5CCNCC5    		 4-[(5Z)-5-(1-nitroso-2,3-dihydro-5H-inden-5-ylidene)-2-(piperidin-4-yl)-3,5-dihydro-4H-imidazol-4-ylidene]-1,4-dihydropyridine
    3339
    2RL
    CHEMBL270548    		 1 C26 H22 Cl N3 O5 InChI=1S/C26H22ClN3O5/c1-
    32-24-14-19-20(15-25(24)3
    3-2)28-10-9-22(19)35-18-7
    -8-21-23(13-18)34-12-11-3
    0(21)26(31)29-17-5-3-16(2
    7)4-6-17/h3-10,13-15H,11-
    12H2,1-2H3,(H,29,31);
    RNHWXYKRVZUXGO-UHFFFAOYSA-N    		 COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)OCCN4C(=
    O)Nc5ccc(cc5)Cl; COc1cc2nccc(Oc3ccc4N(CC
    Oc4c3)C(=O)Nc5ccc(Cl)cc5)c2cc1OC; Clc1cc
    c(cc1)NC(=O)N2c5c(OCC2)cc(Oc3c4cc(OC)c(O
    C)cc4ncc3)cc5    		 N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE
    3340
    2RM
    ZINC000098208250    		 2 C22 H16 F2 N2 O3 S InChI=1S/C22H16F2N2O3S/c2
    3-17-10-18(24)12-21(11-17
    )30(28,29)20-7-3-15(4-8-2
    0)13-25-22(27)16-5-6-19-2
    -1-9-26(19)14-16/h1-12,14
    H,13H2,(H,25,27);
    HRYUEDONVSHEJS-UHFFFAOYSA-N    		 c1cc2ccc(cn2c1)C(=O)NCc3ccc(cc3)S(=O)(=O
    )c4cc(cc(c4)F)F; Fc1cc(F)cc(c1)[S](=O)(=
    O)c2ccc(CNC(=O)c3ccc4cccn4c3)cc2; Fc1cc(
    cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4ccc3
    cccn3c4    		 N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-6-carboxamide
    3341
    2RN
    CHEMBL304624
    ZINC000008536641    		 6 C20 H15 N3 O InChI=1S/C20H15N3O/c24-17
    -8-4-7-16(13-17)19-18(14-
    9-11-21-12-10-14)22-20(23
    -19)15-5-2-1-3-6-15/h1-13
    ,24H,(H,22,23);
    KPDQHNUZQHJLSJ-UHFFFAOYSA-N    		 n2c(c(c1cccc(O)c1)nc2c3ccccc3)c4ccncc4;
    c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c
    4)O; Oc1cccc(c1)c2[nH]c(nc2c3ccncc3)c4cc
    ccc4    		 3-[2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl]phenol
    3342
    2RO
    CHEMBL3990817
    ZINC000095920973    		 2 C17 H20 N2 O4 InChI=1S/C17H20N2O4/c1-17
    (2,3)11-7-4-10(5-8-11)6-9
    -12-13(15(21)22)18-16(23)
    19-14(12)20/h4-5,7-8H,6,9
    H2,1-3H3,(H,21,22)(H2,18,
    19,20,23);
    SSILBIHZUGTHHN-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=
    O)O; CC(C)(C)c1ccc(CCC2=C(NC(=O)NC2=O)C(
    O)=O)cc1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2c
    cc(cc2)C(C)(C)C    		 5-[2-(4-tert-butylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    3343
    2RP
    ZINC000002504420    		 4 C5 H12 O InChI=1S/C5H12O/c1-3-4-5(
    2)6/h5-6H,3-4H2,1-2H3/t5-
    /m1/s1;
    JYVLIDXNZAXMDK-RXMQYKEDSA-N    		 CCC[CH](C)O; OC(C)CCC; CCC[C@@H](C)O; CC
    CC(C)O    		 (2R)-pentan-2-ol
    3344
    2RQ
    CHEMBL417804
    ZINC000034753280    		 2 C25 H24 F N5 O2 InChI=1S/C25H24FN5O2/c1-3
    2-21-4-2-3-5-22(21)33-25-
    28-15-12-20(30-25)24-23(1
    7-6-8-18(26)9-7-17)29-16-
    31(24)19-10-13-27-14-11-1
    9/h2-9,12,15-16,19,27H,10
    -11,13-14H2,1H3;
    RGWJYCCSHANDCO-UHFFFAOYSA-N    		 Fc5ccc(c1ncn(c1c3nc(Oc2ccccc2OC)ncc3)C4C
    CNCC4)cc5; COc1ccccc1Oc2nccc(n2)c3n(cnc3
    c4ccc(F)cc4)C5CCNCC5; COc1ccccc1Oc2nccc(
    n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F    		 4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine
    3345
    2RR
    CHEMBL3422109
    ZINC000038331604    		 3 C20 H17 N7 O2 InChI=1S/C20H17N7O2/c21-1
    0-3-11-23-19-18(25-29-26-
    19)20-24-15-4-1-2-5-16(15
    )27(20)12-17(28)13-6-8-14
    (22)9-7-13/h1-2,4-9H,3,11
    -12,22H2,(H,23,26);
    LSFOZQQVTWFMNS-UHFFFAOYSA-N    		 O=C(c1ccc(N)cc1)Cn3c4ccccc4nc3c2nonc2NCC
    C#N; Nc1ccc(cc1)C(=O)Cn2c3ccccc3nc2c4non
    c4NCCC#N; c1ccc2c(c1)nc(n2CC(=O)c3ccc(cc
    3)N)c4c(non4)NCCC#N    		 3-[(4-{1-[2-(4-aminophenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-1,2,5-oxadiazol-3-yl)amino]propanenitrile
    3346
    2RS
    CHEMBL2418592
    ZINC000096911467    		 1 C26 H31 N7 O2 InChI=1S/C26H31N7O2/c1-18
    -15-19(2)23(20(3)16-18)29
    -25-30-24(28-22-7-5-21(17
    -27)6-8-22)31-26(32-25)35
    -12-4-9-33-10-13-34-14-11
    -33/h5-8,15-16H,4,9-14H2,
    1-3H3,(H2,28,29,30,31,32);
    WHJBZYIBIYGODX-UHFFFAOYSA-N    		 Cc1cc(C)c(Nc2nc(Nc3ccc(cc3)C#N)nc(OCCCN4
    CCOCC4)n2)c(C)c1; N#Cc1ccc(cc1)Nc2nc(nc(
    n2)Nc3c(cc(cc3C)C)C)OCCCN4CCOCC4; Cc1cc(
    c(c(c1)C)Nc2nc(nc(n2)OCCCN3CCOCC3)Nc4ccc
    (cc4)C#N)C    		 4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
    3347
    2RT
    CHEMBL71728
    ZINC000005930594    		 1 C19 H18 N6 InChI=1S/C19H18N6/c1-12-8
    -13(2)17(14(3)9-12)24-19-
    22-11-21-18(25-19)23-16-6
    -4-15(10-20)5-7-16/h4-9,1
    1H,1-3H3,(H2,21,22,23,24,
    25);
    SOPKWXMQSHLEKD-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)C)Nc2ncnc(n2)Nc3ccc(cc3)C#N
    )C; Cc1cc(C)c(Nc2ncnc(Nc3ccc(cc3)C#N)n2)
    c(C)c1; N#Cc1ccc(cc1)Nc2ncnc(n2)Nc3c(cc(
    cc3C)C)C    		 4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
    3348
    2RU
    CHEMBL3327064    		 1 C17 H22 F3 N3 O2 InChI=1S/C17H22F3N3O2/c1-
    11(2)15(24)23-9-7-14(8-10
    -23)22-16(25)21-13-5-3-12
    (4-6-13)17(18,19)20/h3-6,
    11,14H,7-10H2,1-2H3,(H2,2
    1,22,25);
    KKMHGEIPUCNGMV-UHFFFAOYSA-N    		 CC(C)C(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C(F
    )(F)F; O=C(N2CCC(NC(=O)Nc1ccc(cc1)C(F)(F
    )F)CC2)C(C)C    		 1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
    3349
    2RV
    CHEMBL1258904
    ZINC000036388980    		 1 C16 H20 F3 N3 O3 InChI=1S/C16H20F3N3O3/c1-
    2-14(23)22-9-7-12(8-10-22
    )21-15(24)20-11-3-5-13(6-
    4-11)25-16(17,18)19/h3-6,
    12H,2,7-10H2,1H3,(H2,20,2
    1,24);
    AAJMQTLFRTZCJK-UHFFFAOYSA-N    		 O=C(N2CCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)CC2
    )CC; CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)O
    C(F)(F)F; CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(
    OC(F)(F)F)cc2    		 1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
    3350
    2RW
    ZINC000098208251    		 0 C15 H23 N5 O12 P2 InChI=1S/C15H23N5O12P2/c1
    6-13-10-14(18-5-17-13)20(
    6-19-10)15-12(23)11(22)9(
    31-15)4-30-34(26,27)32-33
    (24,25)29-3-8-7(21)1-2-28
    -8/h5-9,11-12,15,21-23H,1
    -4H2,(H,24,25)(H,26,27)(H
    2,16,17,18)/t7-,8+,9+,11+
    ,12+,15+/m0/s1;
    ZJGNPGFGXQKXSY-IBCGMDAMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]
    (CCO4)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH
    ](CO[P](O)(=O)O[P](O)(=O)OC[CH]4OCC[CH]4
    O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3
    O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC
    C[C@@H]4O)[C@@H](O)[C@H]3O; O=P(OCC1OCCC
    1O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C
    (O)C4O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP
    (=O)(O)OP(=O)(O)OCC4C(CCO4)O)O)O)N    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S)-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
    3351
    2RX    		 0 C3 H8 N O5 P S InChI=1S/C3H8NO5PS/c4-2(3
    (5)6)1-9-10(7,8)11/h2H,1,
    4H2,(H,5,6)(H2,7,8,11)/t2
    -/m0/s1;
    ZJBBSLCTZULSLL-REOHCLBHSA-N    		 C(C(C(=O)O)N)OP(=O)(O)S; N[CH](CO[P](O)(
    S)=O)C(O)=O; N[C@@H](CO[P](O)(S)=O)C(O)=
    O; O=P(OCC(C(=O)O)N)(O)S; C([C@@H](C(=O)
    O)N)OP(=O)(O)S    		 O-thiophosphono-L-serine
    3352
    2RY
    CHEMBL3288147
    ZINC000169348410    		 2 C22 H21 F3 N4 O S InChI=1S/C22H21F3N4OS/c23
    -22(24,25)16-6-2-1-4-14(1
    6)12-18(30)28-8-10-29(11-
    9-28)20-19-15-5-3-7-17(15
    )31-21(19)27-13-26-20/h1-
    2,4,6,13H,3,5,7-12H2;
    XMIMIFRXLOGETC-UHFFFAOYSA-N    		 FC(F)(F)c1ccccc1CC(=O)N2CCN(CC2)c3ncnc4s
    c5CCCc5c34; c1ccc(c(c1)CC(=O)N2CCN(CC2)c
    3c4c5c(sc4ncn3)CCC5)C(F)(F)F    		 1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
    3353
    2RZ
    CHEMBL3321925
    ZINC000098208253    		 4 C29 H34 N4 O6 InChI=1S/C29H34N4O6/c1-36
    -23-12-10-20(15-25(23)38-
    3)17-27(34)33-29(30)32-22
    (14-19-8-6-5-7-9-19)28(35
    )31-18-21-11-13-24(37-2)2
    6(16-21)39-4/h5-13,15-16,
    22H,14,17-18H2,1-4H3,(H,3
    1,35)(H3,30,32,33,34)/t22
    -/m1/s1;
    IZIUZEPBXLRZLW-JOCHJYFZSA-N    		 O=C(NC(=[N@H])NC(C(=O)NCc1cc(OC)c(OC)cc1
    )Cc2ccccc2)Cc3ccc(OC)c(OC)c3; COc1ccc(cc
    1OC)CC(=O)NC(=N)NC(Cc2ccccc2)C(=O)NCc3cc
    c(c(c3)OC)OC; COc1ccc(CNC(=O)[CH](Cc2ccc
    cc2)NC(=N)NC(=O)Cc3ccc(OC)c(OC)c3)cc1OC;
    [H]/N=C(\N[C@H](Cc1ccccc1)C(=O)NCc2ccc(
    c(c2)OC)OC)/NC(=O)Cc3ccc(c(c3)OC)OC; COc
    1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O
    )Cc3ccc(OC)c(OC)c3)cc1OC    		 N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide
    3354
    2S0
    CHEMBL260538
    ZINC000003920657    		 1 C30 H37 N O4 InChI=1S/C30H37NO4/c1-18(
    32)30(35-19(2)33)15-14-27
    -25-12-8-21-16-23(34)11-1
    3-24(21)28(25)26(17-29(27
    ,30)3)20-6-9-22(10-7-20)3
    1(4)5/h6-7,9-10,16,25-27H
    ,8,11-15,17H2,1-5H3/t25-,
    26+,27-,29-,30-/m0/s1;
    OOLLAFOLCSJHRE-ZHAKMVSLSA-N    		 CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23
    )c5ccc(cc5)N(C)C)C)OC(=O)C; CN(C)c1ccc(c
    c1)[CH]2C[C]3(C)[CH](CC[C]3(OC(C)=O)C(C)
    =O)[CH]4CCC5=CC(=O)CCC5=C24; O=C5C=C1C(=
    C3C(CC1)C4C(C)(CC3c2ccc(N(C)C)cc2)C(OC(=
    O)C)(C(=O)C)CC4)CC5; CN(C)c1ccc(cc1)[C@H
    ]2C[C@@]3(C)[C@@H](CC[C@]3(OC(C)=O)C(C)=
    O)[C@@H]4CCC5=CC(=O)CCC5=C24; CC(=O)[C@]
    1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=
    C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)OC(=O)C    		 [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopen ta[a]phenanthren-17-yl] acetate;
    ulipristal acetate
    3355
    2S1
    CHEMBL81927
    ZINC000150340387    		 2 C44 H40 Br Cl2 N3 O8 InChI=1S/C44H40BrCl2N3O8/
    c1-56-39-24-34(35(45)25-4
    0(39)57-2)42(53)48-37(22-
    27-9-8-12-31(21-27)58-30-
    10-4-3-5-11-30)38(51)26-4
    9(19-17-28-15-16-29(46)23
    -36(28)47)41(52)18-20-50-
    43(54)32-13-6-7-14-33(32)
    44(50)55/h3-16,21,23-25,3
    7-38,51H,17-20,22,26H2,1-
    2H3,(H,48,53)/t37-,38-/m0
    /s1;
    DQHKQRXAVNDAFY-UWXQCODUSA-N    		 COc1cc(c(cc1OC)Br)C(=O)N[C@@H](Cc2cccc(c
    2)Oc3ccccc3)[C@H](CN(CCc4ccc(cc4Cl)Cl)C(
    =O)CCN5C(=O)c6ccccc6C5=O)O; COc1cc(Br)c(
    cc1OC)C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)
    [C@@H](O)CN(CCc4ccc(Cl)cc4Cl)C(=O)CCN5C(
    =O)c6ccccc6C5=O; COc1cc(c(cc1OC)Br)C(=O)
    NC(Cc2cccc(c2)Oc3ccccc3)C(CN(CCc4ccc(cc4
    Cl)Cl)C(=O)CCN5C(=O)c6ccccc6C5=O)O; COc1
    cc(Br)c(cc1OC)C(=O)N[CH](Cc2cccc(Oc3cccc
    c3)c2)[CH](O)CN(CCc4ccc(Cl)cc4Cl)C(=O)CC
    N5C(=O)c6ccccc6C5=O; Brc1cc(OC)c(OC)cc1C
    (=O)NC(Cc3cccc(Oc2ccccc2)c3)C(O)CN(C(=O)
    CCN5C(=O)c4ccccc4C5=O)CCc6ccc(Cl)cc6Cl    		 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide
    3356
    2S2
    DB06980    		 1 C14 H17 N O2 InChI=1S/C14H17NO2/c1-2-3
    -6-11(14(16)17)12-9-15-13
    -8-5-4-7-10(12)13/h4-5,7-
    9,11,15H,2-3,6H2,1H3,(H,1
    6,17)/t11-/m0/s1;
    RCBHCHBXRBYJGU-NSHDSACASA-N    		 CCCCC(c1c[nH]c2c1cccc2)C(=O)O; CCCC[C@H]
    (C(O)=O)c1c[nH]c2ccccc12; O=C(O)C(c2c1cc
    ccc1nc2)CCCC; CCCC[CH](C(O)=O)c1c[nH]c2c
    cccc12; CCCC[C@@H](c1c[nH]c2c1cccc2)C(=O
    )O    		 (2S)-2-(1H-indol-3-yl)hexanoic acid
    3357
    2S3
    DB06981
    ZINC000039119680    		 1 C13 H15 N O2 InChI=1S/C13H15NO2/c1-2-5
    -10(13(15)16)11-8-14-12-7
    -4-3-6-9(11)12/h3-4,6-8,1
    0,14H,2,5H2,1H3,(H,15,16)
    /t10-/m0/s1;
    QRCBLBWFQJDFJQ-JTQLQIEISA-N    		 CCCC(c1c[nH]c2c1cccc2)C(=O)O; CCC[C@@H](
    c1c[nH]c2c1cccc2)C(=O)O; CCC[CH](C(O)=O)
    c1c[nH]c2ccccc12; CCC[C@H](C(O)=O)c1c[nH
    ]c2ccccc12; O=C(O)C(c2c1ccccc1nc2)CCC    		 (2S)-2-(1H-indol-3-yl)pentanoic acid
    3358
    2S4
    CHEMBL3321915
    ZINC000098208254    		 2 C19 H23 N3 O3 InChI=1S/C19H23N3O3/c1-13
    -4-6-14(7-5-13)12-21-19(2
    0)22-18(23)11-15-8-9-16(2
    4-2)17(10-15)25-3/h4-10H,
    11-12H2,1-3H3,(H3,20,21,2
    2,23);
    LDSKOSCPBKZJCO-UHFFFAOYSA-N    		 O=C(NC(=[N@H])NCc1ccc(cc1)C)Cc2cc(OC)c(O
    C)cc2; [H]/N=C(/NCc1ccc(cc1)C)\NC(=O)Cc2
    ccc(c(c2)OC)OC; COc1ccc(CC(=O)NC(=N)NCc2
    ccc(C)cc2)cc1OC; Cc1ccc(cc1)CNC(=N)NC(=O
    )Cc2ccc(c(c2)OC)OC    		 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide
    3359
    2S6
    CHEMBL3126187
    ZINC000098208255    		 1 C27 H34 N2 O2 InChI=1S/C27H34N2O2/c28-2
    1-22-11-13-26(14-12-22)31
    -20-6-17-29-18-15-25(16-1
    9-29)27(30,24-9-4-5-10-24
    )23-7-2-1-3-8-23/h1-3,7-8
    ,11-14,24-25,30H,4-6,9-10
    ,15-20H2/t27-/m1/s1;
    QBITUTDDFZQXDO-HHHXNRCGSA-N    		 O[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)C
    C2)c4ccccc4; N#Cc4ccc(OCCCN1CCC(CC1)C(O)
    (c2ccccc2)C3CCCC3)cc4; c1ccc(cc1)C(C2CCC
    C2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O; O[C](
    C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4c
    cccc4; c1ccc(cc1)[C@@](C2CCCC2)(C3CCN(CC
    3)CCCOc4ccc(cc4)C#N)O    		 4-(3-{4-[(R)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
    3360
    2S7
    CHEMBL3126201
    ZINC000098208256    		 1 C26 H33 N3 O2 InChI=1S/C26H33N3O2/c27-2
    0-21-9-11-24(12-10-21)31-
    19-5-16-29-17-13-23(14-18
    -29)26(30,22-6-1-2-7-22)2
    5-8-3-4-15-28-25/h3-4,8-1
    2,15,22-23,30H,1-2,5-7,13
    -14,16-19H2/t26-/m0/s1;
    CXFJNJZPBYIKCK-SANMLTNESA-N    		 c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4
    ccc(cc4)C#N)O; N#Cc4ccc(OCCCN1CCC(CC1)C(
    O)(c2ncccc2)C3CCCC3)cc4; O[C@@](C1CCCC1)
    (C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccn4; O
    [C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2
    )c4ccccn4; c1ccnc(c1)C(C2CCCC2)(C3CCN(CC
    3)CCCOc4ccc(cc4)C#N)O    		 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzonitrile
    3361
    2S8
    DB06982
    ZINC000053683754    		 1 C21 H30 N2 O4 InChI=1S/C21H30N2O4/c1-21
    (2,3)27-20(26)22-13-9-5-4
    -6-11-16(19(24)25)17-14-2
    3-18-12-8-7-10-15(17)18/h
    7-8,10,12,14,16,23H,4-6,9
    ,11,13H2,1-3H3,(H,22,26)(
    H,24,25)/t16-/m0/s1;
    AWVCKFLATUTBCX-INIZCTEOSA-N    		 CC(C)(C)OC(=O)NCCCCCC[CH](C(O)=O)c1c[nH]
    c2ccccc12; CC(C)(C)OC(=O)NCCCCCC[C@@H](c
    1c[nH]c2c1cccc2)C(=O)O; CC(C)(C)OC(=O)NC
    CCCCC[C@H](C(O)=O)c1c[nH]c2ccccc12; O=C(
    OC(C)(C)C)NCCCCCCC(c2c1ccccc1nc2)C(=O)O;
    CC(C)(C)OC(=O)NCCCCCCC(c1c[nH]c2c1cccc2
    )C(=O)O    		 (2S)-8-[(tert-butoxycarbonyl)amino]-2-(1H-indol-3-yl)octanoic acid
    3362
    2S9
    ZINC000098208257    		 1 C27 H33 F N2 O2 InChI=1S/C27H33FN2O2/c28-
    25-8-3-7-24(19-25)27(31,2
    2-5-1-2-6-22)23-13-16-30(
    17-14-23)15-4-18-32-26-11
    -9-21(20-29)10-12-26/h3,7
    -12,19,22-23,31H,1-2,4-6,
    13-18H2/t27-/m1/s1;
    FTSMDZBUBLYVKI-HHHXNRCGSA-N    		 c1cc(cc(c1)F)C(C2CCCC2)(C3CCN(CC3)CCCOc4
    ccc(cc4)C#N)O; O[C@](C1CCCC1)(C2CCN(CCCO
    c3ccc(cc3)C#N)CC2)c4cccc(F)c4; Fc1cccc(c
    1)C(O)(C3CCN(CCCOc2ccc(C#N)cc2)CC3)C4CCC
    C4; O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#
    N)CC2)c4cccc(F)c4; c1cc(cc(c1)F)[C@@](C2
    CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O    		 4-(3-{4-[(R)-cyclopentyl(3-fluorophenyl)hydroxymethyl]piperidin-1-yl}propoxy)benzonitrile
    3363
    2SA
    DB04418
    ZINC000004096207    		 17 C14 H18 N5 O11 P InChI=1S/C14H18N5O11P/c20
    -7(21)1-5(14(24)25)18-11-
    8-12(16-3-15-11)19(4-17-8
    )13-10(23)9(22)6(30-13)2-
    29-31(26,27)28/h3-6,9-10,
    13,22-23H,1-2H2,(H,20,21)
    (H,24,25)(H,15,16,18)(H2,
    26,27,28)/t5-,6+,9+,10+,1
    3+/m0/s1;
    OFBHPPMPBOJXRT-VWJPMABRSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    )O)O)NC(CC(=O)O)C(=O)O; O[C@H]1[C@@H](O)
    [C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N[C
    @@H](CC(O)=O)C(O)=O)ncnc23; c1nc(c2c(n1)
    n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=
    O)(O)O)O)O)N[C@@H](CC(=O)O)C(=O)O; O[CH]
    1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c
    (N[CH](CC(O)=O)C(O)=O)ncnc23; O=C(O)CC(C
    (=O)O)Nc3ncnc1c3ncn1C2OC(C(O)C2O)COP(=O)
    (O)O    		 2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO-FURAN-2-YL)-9H-PURIN-6-YLAMINO]-SUCCINIC ACID;
    ADENYLOSUCCINIC ACID
    3364
    2SB
    ZINC000095920820    		 1 C15 H14 Br N3 O2 InChI=1S/C15H14BrN3O2/c16
    -12-8-10(6-7-13(12)20)9-1
    8-19-15(21)14(17)11-4-2-1
    -3-5-11/h1-9,14,20H,17H2,
    (H,19,21)/b18-9+/t14-/m0/
    s1;
    LFYFEEHPORTFLQ-RMNBPEERSA-N    		 c1ccc(cc1)[C@@H](C(=O)N/N=C/c2ccc(c(c2)B
    r)O)N; N[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2
    ccccc2; N[C@H](C(=O)N\N=C\c1ccc(O)c(Br)c
    1)c2ccccc2; Brc2cc(/C=N/NC(=O)C(c1ccccc1
    )N)ccc2O; c1ccc(cc1)C(C(=O)NN=Cc2ccc(c(c
    2)Br)O)N    		 (2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide
    3365
    2SC
    CHEMBL400520
    DB06983
    ZINC000028958754    		 1 C19 H17 N5 O InChI=1S/C19H17N5O/c25-13
    -16-12-22-24-18(21-11-14-
    5-4-8-20-10-14)9-17(23-19
    (16)24)15-6-2-1-3-7-15/h1
    -10,12,21,25H,11,13H2;
    RBLKWWBHDUBPFN-UHFFFAOYSA-N    		 OCc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4; n
    1c(cc(n2ncc(c12)CO)NCc3cccnc3)c4ccccc4;
    c1ccc(cc1)c2cc(n3c(n2)c(cn3)CO)NCc4cccnc
    4    		 (5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol
    3366
    2SE
    ZINC000098208258    		 1 C25 H35 N3 O4 S InChI=1S/C25H35N3O4S/c26-
    33(30,31)23-11-9-22(10-12
    -23)32-19-5-16-28-17-13-2
    1(14-18-28)25(29,20-6-1-2
    -7-20)24-8-3-4-15-27-24/h
    3-4,8-12,15,20-21,29H,1-2
    ,5-7,13-14,16-19H2,(H2,26
    ,30,31)/t25-/m0/s1;
    NQXVDDGKDJESCO-VWLOTQADSA-N    		 c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4
    ccc(cc4)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc(
    OCCCN2CCC(CC2)[C@@](O)(C3CCCC3)c4ccccn4)
    cc1; O=S(=O)(N)c4ccc(OCCCN1CCC(CC1)C(O)(
    c2ncccc2)C3CCCC3)cc4; c1ccnc(c1)C(C2CCCC
    2)(C3CCN(CC3)CCCOc4ccc(cc4)S(=O)(=O)N)O;
    N[S](=O)(=O)c1ccc(OCCCN2CCC(CC2)[C](O)(
    C3CCCC3)c4ccccn4)cc1    		 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide
    3367
    2SF
    CHEMBL3126198
    ZINC000098208259    		 1 C27 H35 N3 O InChI=1S/C27H35N3O/c28-21
    -22-11-13-26(14-12-22)31-
    20-6-17-30-18-15-25(16-19
    -30)27(29,24-9-4-5-10-24)
    23-7-2-1-3-8-23/h1-3,7-8,
    11-14,24-25H,4-6,9-10,15-
    20,29H2/t27-/m1/s1;
    AUWUGRCKTQSGJY-HHHXNRCGSA-N    		 c1ccc(cc1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc
    (cc4)C#N)N; N[C](C1CCCC1)(C2CCN(CCCOc3cc
    c(cc3)C#N)CC2)c4ccccc4; c1ccc(cc1)[C@@](
    C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)N;
    N[C@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)C
    C2)c4ccccc4; N#Cc4ccc(OCCCN1CCC(CC1)C(c2
    ccccc2)(N)C3CCCC3)cc4    		 4-(3-{4-[(R)-amino(cyclopentyl)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
    3368
    2SG    		 0 C10 H16 N5 O6 P S2 InChI=1S/C10H16N5O6PS2/c1
    1-10-13-7-4(8(18)14-10)12
    -2-15(7)9-6(17)5(16)3(21-
    9)1-20-22(19,23)24/h2-3,5
    -6,9,16-17,19,22-24H,1H2,
    (H3,11,13,14,18)/t3-,5-,6
    -,9-/m1/s1;
    QDXYMRDLKNFEJR-UUOKFMHZSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[PH
    ](O)(S)S)[C@@H](O)[C@H]3O; O=C1c2ncn(c2N
    =C(N)N1)C3OC(C(O)C3O)COP(O)(S)S; c1nc2c(
    n1C3C(C(C(O3)COP(O)(S)S)O)O)N=C(NC2=O)N;
    NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[PH](
    O)(S)S)[CH](O)[CH]3O; c1nc2c(n1[C@H]3[C@
    @H]([C@@H]([C@H](O3)COP(O)(S)S)O)O)N=C(N
    C2=O)N    		 guanosine phosphorodithioate
    3369
    2SH
    CHEMBL3298414
    ZINC000098208260    		 1 C21 H25 Cl F N5 O3 InChI=1S/C21H25ClFN5O3/c2
    2-16-9-13(1-2-17(16)23)19
    (12-29)27-21(30)28-6-3-14
    -10-24-20(26-18(14)11-28)
    25-15-4-7-31-8-5-15/h1-2,
    9-10,15,19,29H,3-8,11-12H
    2,(H,27,30)(H,24,25,26)/t
    19-/m1/s1;
    QTZUMCMRRPENJM-LJQANCHMSA-N    		 OC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1
    )c4ccc(F)c(Cl)c4; c1cc(c(cc1[C@@H](CO)NC
    (=O)N2CCc3cnc(nc3C2)NC4CCOCC4)Cl)F; OC[C
    H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c4ccc
    (F)c(Cl)c4; Fc1ccc(cc1Cl)C(NC(=O)N3Cc2nc
    (ncc2CC3)NC4CCOCC4)CO; c1cc(c(cc1C(CO)NC
    (=O)N2CCc3cnc(nc3C2)NC4CCOCC4)Cl)F    		 N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide
    3370
    2SI    		 0 C6 H10 O10 S InChI=1/C6H10O10S/c7-1-2(
    8)4(16-17(12,13)14)6(11)1
    5-3(1)5(9)10/h1-4,6-8,11H
    ,(H,9,10)(H,12,13,14)/t1-
    ,2-,3+,4+,6+/m0/s1/f/h9,1
    2H;
    COJBCAMFZDFGFK-SHXJWGCWDY    		 C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O; [C
    @@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)
    (=O)O)O)C(=O)O)O)O; O[CH]1O[CH]([CH](O)[
    CH](O)[CH]1O[S](O)(=O)=O)C(O)=O; O[C@@H]
    1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=
    O)=O)C(O)=O; O=S(=O)(OC1C(O)C(O)C(OC1O)C
    (=O)O)O    		 2-O-SULFO-A-L-IDURONIC ACID
    3371
    2SJ
    CHEMBL142588
    ZINC000002040495    		 1 C21 H23 N O6 InChI=1S/C21H23NO6/c1-11(
    23)22-15-7-5-12-9-18(26-2
    )20(27-3)21(28-4)19(12)13
    -6-8-16(24)17(25)10-14(13
    )15/h6,8-10,15H,5,7H2,1-4
    H3,(H,22,23)(H,24,25)/t15
    -/m0/s1;
    PRGILOMAMBLWNG-HNNXBMFYSA-N    		 CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C
    =C13)O)OC)OC)OC; COc1cc2CC[CH](NC(C)=O)C
    3=CC(=O)C(=CC=C3c2c(OC)c1OC)O; CC(=O)NC1
    CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)O)OC)OC)
    OC; O=C3C=C2C(c1c(cc(OC)c(OC)c1OC)CCC2NC
    (=O)C)=CC=C3O; COc1cc2CC[C@H](NC(C)=O)C3
    =CC(=O)C(=CC=C3c2c(OC)c1OC)O    		 N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide;
    Colchiceine
    3372
    2SK
    DB06984
    ZINC000038191910    		 1 C13 H19 N O3 S InChI=1S/C13H19NO3S/c1-18
    -13-9(10(15)11(16)12(13)1
    7)14-7-8-5-3-2-4-6-8/h2-6
    ,9-17H,7H2,1H3/t9-,10+,11
    +,12+,13+/m0/s1;
    CHTYSDQNKZIWBZ-ZOLYEBIHSA-N    		 CS[CH]1[CH](O)[CH](O)[CH](O)[CH]1NCc2ccc
    cc2; CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)
    O)O)NCc2ccccc2; CSC1C(C(C(C1O)O)O)NCc2cc
    ccc2; OC2C(O)C(NCc1ccccc1)C(SC)C2O; CS[C
    @H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]1NCc2c
    cccc2    		 (1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL
    3373
    2SL
    ZINC000002539567    		 0 C5 H12 O InChI=1S/C5H12O/c1-3-4-5(
    2)6/h5-6H,3-4H2,1-2H3/t5-
    /m0/s1;
    JYVLIDXNZAXMDK-YFKPBYRVSA-N    		 CCC[CH](C)O; OC(C)CCC; CCCC(C)O; CCC[C@H
    ](C)O    		 (2S)-pentan-2-ol;
    (S)-2-pentanol
    3374
    2SM
    CHEMBL1229998
    ZINC000039008242    		 1 C14 H14 N4 O5 S InChI=1S/C14H14N4O5S/c1-9
    -7-8-15-13(16-9)17-14(20)
    18-24(21,22)11-6-4-3-5-10
    (11)12(19)23-2/h3-8H,1-2H
    3,(H2,15,16,17,18,20);
    VGBNSONMEGTIDX-UHFFFAOYSA-N    		 Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)
    OC; COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2n
    ccc(C)n2; O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2c
    cccc2C(=O)OC    		 methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
    3375
    2SN
    CHEMBL3736594
    ZINC000263620654    		 7 C19 H22 N4 InChI=1S/C19H22N4/c1-23(2
    )13-15-4-3-5-17(10-15)21-
    12-14-6-7-16-8-9-19(20)22
    -18(16)11-14/h3-11,21H,12
    -13H2,1-2H3,(H2,20,22);
    KLVQNBMBSWDRJZ-UHFFFAOYSA-N    		 CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1; CN(
    C)Cc1cccc(c1)NCc2ccc3ccc(nc3c2)N    		 7-[[[3-[(dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-amine
    3376
    2SO
    ZINC000098208261    		 0 C24 H38 N3 O4 InChI=1S/C24H37N3O4/c25-2
    3(24(30)31)16-21-17-26(15
    -13-22(29)18-28)19-27(21)
    14-9-4-2-1-3-6-10-20-11-7
    -5-8-12-20/h5,7-8,11-12,1
    7,19,22-23,28-29H,1-4,6,9
    -10,13-16,18,25H2/p+1/t22
    -,23+/m1/s1;
    PZWWHPFQBVZCHO-PKTZIBPZSA-O    		 c1ccc(cc1)CCCCCCCCn2c[n+](cc2C[C@@H](C(=
    O)O)N)CC[C@H](CO)O; N[CH](Cc1c[n+](CC[CH
    ](O)CO)cn1CCCCCCCCc2ccccc2)C(O)=O; N[C@@
    H](Cc1c[n+](CC[C@@H](O)CO)cn1CCCCCCCCc2c
    cccc2)C(O)=O; O=C(O)C(N)Cc1c[n+](cn1CCCC
    CCCCc2ccccc2)CCC(O)CO; c1ccc(cc1)CCCCCCC
    Cn2c[n+](cc2CC(C(=O)O)N)CCC(CO)O    		 3-{3-[(3R)-3,4-dihydroxybutyl]-1-(8-phenyloctyl)-1H-imidazol-3-ium-5-yl}-L-alanine
    3377
    2SP    		 0 C39 H77 O8 P InChI=1/C39H77O8P/c1-3-5-
    7-9-11-13-15-17-19-21-23-
    25-27-29-31-33-38(40)45-3
    5-37(36-46-48(42,43)44)47
    -39(41)34-32-30-28-26-24-
    22-20-18-16-14-12-10-8-6-
    4-2/h37H,3-36H2,1-2H3,(H2
    ,42,43,44)/t37-/m1/s1/f/h
    42-43H;
    YFWHNAWEOZTIPI-WVQMWINSDM    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)
    O)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCC
    CCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCC
    CCCCCCCC; O=P(O)(OCC(OC(=O)CCCCCCCCCCCCC
    CCCC)COC(=O)CCCCCCCCCCCCCCCCC)O; CCCCCCC
    CCCCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=
    O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(
    =O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCCCC
    CCCCCCCC    		 (1S)-2-(PHOSPHONOOXY)-1-[(STEAROYLOXY)METHYL]ETHYL STEARATE
    3378
    2SQ
    ZINC000098208262    		 5 C26 H28 F N O5 InChI=1S/C26H28FNO5/c1-14
    -15-11-8-12-32-22(15)19(2
    7)13-18(14)20-16-9-6-7-10
    -17(16)24(29)28(5)21(20)2
    3(25(30)31)33-26(2,3)4/h6
    -7,9-10,13,23H,8,11-12H2,
    1-5H3,(H,30,31)/t23-/m0/s
    1;
    LDALHHGVIZRJPA-QHCPKHFHSA-N    		 CN1C(=O)c2ccccc2C(=C1[CH](OC(C)(C)C)C(O)
    =O)c3cc(F)c4OCCCc4c3C; CN1C(=O)c2ccccc2C
    (=C1[C@H](OC(C)(C)C)C(O)=O)c3cc(F)c4OCCC
    c4c3C; O=C(O)C(OC(C)(C)C)C=4N(C(=O)c1ccc
    cc1C=4c3cc(F)c2OCCCc2c3C)C; Cc1c(cc(c2c1
    CCCO2)F)C3=C(N(C(=O)c4c3cccc4)C)C(C(=O)O
    )OC(C)(C)C; Cc1c(cc(c2c1CCCO2)F)C3=C(N(C
    (=O)c4c3cccc4)C)[C@@H](C(=O)O)OC(C)(C)C    		 (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid
    3379
    2SR
    ZINC000222801689    		 4 C23 H26 O5 InChI=1S/C23H26O5/c1-14-1
    0-17(16-4-5-20(25-2)22(12
    -16)26-3)23-18(11-14)19(2
    4)13-21(28-23)15-6-8-27-9
    -7-15/h4-5,10-13,15,21,24
    H,6-9H2,1-3H3/t21-/m0/s1;
    RVKGQUJUMMUCKA-NRFANRHFSA-N    		 COc1ccc(cc1OC)c2cc(C)cc3C(=C[CH](Oc23)C4
    CCOCC4)O; Cc1cc(c2c(c1)C(=C[C@H](O2)C3CC
    OCC3)O)c4ccc(c(c4)OC)OC; COc1ccc(cc1OC)c
    2cc(C)cc3C(=C[C@H](Oc23)C4CCOCC4)O; O3c2
    c(c1ccc(OC)c(OC)c1)cc(cc2C(O)=CC3C4CCOCC
    4)C; Cc1cc(c2c(c1)C(=CC(O2)C3CCOCC3)O)c4
    ccc(c(c4)OC)OC    		 (2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol
    3380
    2SS
    ZINC000098208263    		 4 C29 H34 N2 O7 InChI=1S/C29H34N2O7/c1-2-
    14-31(16-20-8-3-4-9-23(20
    )28(34)30-15-19-6-5-7-19)
    17-21-10-12-24-27(26(21)2
    9(35)36)37-18-22(38-24)11
    -13-25(32)33/h2-4,8-10,12
    ,19,22H,1,5-7,11,13-18H2,
    (H,30,34)(H,32,33)(H,35,3
    6)/t22-/m0/s1;
    RSUHSHHLBHNUAK-QFIPXVFZSA-N    		 C=CCN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4c(c3
    C(=O)O)OC[C@@H](O4)CCC(=O)O; OC(=O)CC[C@
    H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NC
    C4CCC4)c2C(O)=O; OC(=O)CC[CH]1COc2c(O1)c
    cc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCC4)c2C(O)
    =O; C=CCN(Cc1ccccc1C(=O)NCC2CCC2)Cc3ccc4
    c(c3C(=O)O)OCC(O4)CCC(=O)O; O=C(NCC1CCC1
    )c2ccccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O
    )CCC(=O)O    		 (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    3381
    2ST    		 0 C11 H17 N2 O8 P Se InChI=1S/C11H17N2O8PSe/c1
    -5-3-13(11(16)12-9(5)15)1
    0-8(23-2)7(14)6(21-10)4-2
    0-22(17,18)19/h3,6-8,10,1
    4H,4H2,1-2H3,(H,12,15,16)
    (H2,17,18,19)/t6-,7-,8-,1
    0-/m1/s1;
    KLYIIOBIPBBIGV-FDDDBJFASA-N    		 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)[Se]C; C[Se][CH]1[CH](O)[CH](CO[P](O)
    (O)=O)O[CH]1N2C=C(C)C(=O)NC2=O; O=C1NC(=
    O)N(C=C1C)C2OC(C(O)C2[Se]C)COP(=O)(O)O;
    C[Se][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)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=
    O)(O)O)O)[Se]C    		 5-METHYL-2'-SE-METHYL-2'-SELENOURIDINE 5'-(DIHYDROGEN PHOSPHATE)
    3382
    2SU    		 4 C12 H13 F N2 O2 InChI=1S/C12H13FN2O2/c13-
    7-12(14,11(16)17)5-8-6-15
    -10-4-2-1-3-9(8)10/h1-4,6
    ,15H,5,7,14H2,(H,16,17)/t
    12-/m0/s1;
    BZEQVHKJCVLJMC-LBPRGKRZSA-N    		 O=C(O)C(N)(CF)Cc2c1ccccc1nc2; c1ccc2c(c1
    )c(c[nH]2)C[C@](CF)(C(=O)O)N; N[C](CF)(C
    c1c[nH]c2ccccc12)C(O)=O; N[C@](CF)(Cc1c[
    nH]c2ccccc12)C(O)=O; c1ccc2c(c1)c(c[nH]2
    )CC(CF)(C(=O)O)N    		 alpha-(fluoromethyl)-D-tryptophan
    3383
    2SW
    CHEMBL3125527
    ZINC000098208264    		 3 C28 H35 Cl2 N O5 S InChI=1S/C28H35Cl2NO5S/c1
    -6-22(17-37(35,36)27(2,3)
    4)31-25(18-10-12-20(29)13
    -11-18)23(19-8-7-9-21(30)
    14-19)15-28(5,26(31)34)16
    -24(32)33/h7-14,22-23,25H
    ,6,15-17H2,1-5H3,(H,32,33
    )/t22-,23+,25+,28+/m0/s1;
    AXQMSOFCQLTJGV-ZJTSJXPUSA-N    		 CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([
    C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)
    c3ccc(Cl)cc3; O=C(O)CC3(C(=O)N(C(CS(=O)(
    =O)C(C)(C)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(C
    l)c2)C3)C; CCC(CS(=O)(=O)C(C)(C)C)N1C(C(
    CC(C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc
    3)Cl; CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@
    H]([C@H](C[C@](C1=O)(C)CC(=O)O)c2cccc(c2
    )Cl)c3ccc(cc3)Cl; CC[CH](C[S](=O)(=O)C(C
    )(C)C)N1[CH]([CH](C[C](C)(CC(O)=O)C1=O)c
    2cccc(Cl)c2)c3ccc(Cl)cc3    		 [(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
    3384
    2SX
    CHEMBL82440
    ZINC000000404314    		 2 C10 H8 Br N O2 InChI=1S/C10H8BrNO2/c11-7
    -1-2-9-8(4-7)6(5-12-9)3-1
    0(13)14/h1-2,4-5,12H,3H2,
    (H,13,14);
    WTFGHMZUJMRWBK-UHFFFAOYSA-N    		 OC(=O)Cc1c[nH]c2ccc(Br)cc12; c1cc2c(cc1B
    r)c(c[nH]2)CC(=O)O; O=C(O)Cc2c1cc(Br)ccc
    1nc2    		 (5-bromo-1H-indol-3-yl)acetic acid
    3385
    2SY
    CHEMBL186124
    ZINC000000170003    		 1 C17 H14 Cl N O2 InChI=1S/C17H14ClNO2/c18-
    14-5-3-4-12(8-14)10-19-11
    -13(9-17(20)21)15-6-1-2-7
    -16(15)19/h1-8,11H,9-10H2
    ,(H,20,21);
    BMZCMTIGPMYJKO-UHFFFAOYSA-N    		 O=C(O)Cc2c1ccccc1n(c2)Cc3cccc(Cl)c3; OC(
    =O)Cc1cn(Cc2cccc(Cl)c2)c3ccccc13; c1ccc2
    c(c1)c(cn2Cc3cccc(c3)Cl)CC(=O)O    		 [1-(3-chlorobenzyl)-1H-indol-3-yl]acetic acid
    3386
    2SZ
    ZINC000098208265    		 2 C32 H29 N7 O2 InChI=1S/C32H29N7O2/c1-37
    -14-16-38(17-15-37)21-27-
    13-10-24(19-33-27)7-6-23-
    8-11-25(12-9-23)28-18-26(
    32(40)36-41)20-34-31(28)3
    9-22-35-29-4-2-3-5-30(29)
    39/h2-5,8-13,18-20,22,41H
    ,14-17,21H2,1H3,(H,36,40);
    YJCPLYNHCKYCMY-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(
    cnc4n5cnc6c5cccc6)C(=O)NO; CN1CCN(CC1)Cc
    2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6ccc
    cc56)C(=O)NO; O=C(NO)c1cc(c(nc1)n2c3cccc
    c3nc2)c6ccc(C#Cc4ccc(nc4)CN5CCN(CC5)C)cc
    6    		 6-(1H-benzimidazol-1-yl)-N-hydroxy-5-[4-({6-[(4-methylpiperazin-1-yl)methyl]pyridin-3-yl}ethynyl)phenyl]pyridine-3-carboxamide
    3387
    2T0
    CHEMBL565809
    ZINC000039035257    		 4 C11 H11 N2 O4 P S InChI=1S/C11H11N2O4PS/c12
    -11-13-10-8-5-7(17-18(14,
    15)16)3-1-6(8)2-4-9(10)19
    -11/h1,3,5H,2,4H2,(H2,12,
    13)(H2,14,15,16);
    SJPRRARYUZBNAD-UHFFFAOYSA-N    		 O=P(O)(O)Oc3ccc2c(c1nc(sc1CC2)N)c3; c1cc
    2c(cc1OP(=O)(O)O)-c3c(sc(n3)N)CC2; Nc1sc
    2CCc3ccc(O[P](O)(O)=O)cc3c2n1    		 2-amino-4,5-dihydronaphtho[1,2-d][1,3]thiazol-8-yl dihydrogen phosphate
    3388
    2T1
    CHEMBL1230001
    DB06985
    ZINC000044559762    		 3 C20 H19 F3 N2 O3 InChI=1S/C20H19F3N2O3/c21
    -20(22,23)16-7-3-1-5-14(1
    6)13-9-11-25(12-10-13)19(
    28)24-17-8-4-2-6-15(17)18
    (26)27/h1-8,13H,9-12H2,(H
    ,24,28)(H,26,27);
    MEAQCLPMSVEOQF-UHFFFAOYSA-N    		 c1ccc(c(c1)C2CCN(CC2)C(=O)Nc3ccccc3C(=O)
    O)C(F)(F)F; O=C(Nc1ccccc1C(=O)O)N3CCC(c2
    ccccc2C(F)(F)F)CC3; OC(=O)c1ccccc1NC(=O)
    N2CCC(CC2)c3ccccc3C(F)(F)F    		 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
    3389
    2T2
    CHEMBL3120360
    ZINC000098208266    		 1 C19 H15 N O2 InChI=1S/C19H15NO2/c1-2-1
    4-6-5-7-15(10-14)12-20-13
    -16(11-19(21)22)17-8-3-4-
    9-18(17)20/h1,3-10,13H,11
    -12H2,(H,21,22);
    WFNGIMUEXODKKQ-UHFFFAOYSA-N    		 C#Cc1cccc(c1)Cn2cc(c3c2cccc3)CC(=O)O; OC
    (=O)Cc1cn(Cc2cccc(c2)C#C)c3ccccc13; O=C(
    O)Cc2c1ccccc1n(c2)Cc3cccc(C#C)c3    		 [1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid
    3390
    2T3
    ZINC000002379613    		 0 C10 H11 N O5 InChI=1S/C10H11NO5/c12-7(
    8(13)10(15)16)9(14)11-6-4
    -2-1-3-5-6/h1-5,7-8,12-13
    H,(H,11,14)(H,15,16)/t7-,
    8-/m1/s1;
    ZWXNRJCDXZFNLJ-HTQZYQBOSA-N    		 c1ccc(cc1)NC(=O)C(C(C(=O)O)O)O; O[CH]([C
    H](O)C(=O)Nc1ccccc1)C(O)=O; O=C(Nc1ccccc
    1)C(O)C(O)C(=O)O; c1ccc(cc1)NC(=O)[C@@H]
    ([C@H](C(=O)O)O)O; O[C@H]([C@@H](O)C(=O)
    Nc1ccccc1)C(O)=O    		 (2R,3R)-4-ANILINO-2,3-DIHYDROXY-4-OXOBUTANOIC ACID
    3391
    2T4
    CHEMBL567704
    ZINC000045259341    		 4 C11 H11 N2 O4 P S InChI=1S/C11H11N2O4PS/c12
    -11-13-10-8(19-11)4-6-2-1
    -3-7(9(6)10)17-5-18(14,15
    )16/h1-3H,4-5H2,(H2,12,13
    )(H2,14,15,16);
    UVWYMQWTZQHZHH-UHFFFAOYSA-N    		 c1cc2c(c(c1)OCP(=O)(O)O)-c3c(sc(n3)N)C2;
    Nc1sc2Cc3cccc(OC[P](O)(O)=O)c3c2n1; O=P
    (O)(O)COc1c2c(ccc1)Cc3sc(nc23)N    		 {[(2-amino-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
    3392
    2T5
    CHEMBL592390
    ZINC000045338071    		 4 C11 H10 N O4 P S InChI=1S/C11H10NO4PS/c13-
    17(14,15)6-16-8-3-1-2-7-4
    -9-11(10(7)8)12-5-18-9/h1
    -3,5H,4,6H2,(H2,13,14,15);
    SMDILGWFXDZUOB-UHFFFAOYSA-N    		 c1cc2c(c(c1)OCP(=O)(O)O)-c3c(scn3)C2; O[
    P](O)(=O)COc1cccc2Cc3scnc3c12; O=P(O)(O)
    COc1c2c(ccc1)Cc3scnc23    		 [(8H-indeno[1,2-d][1,3]thiazol-4-yloxy)methyl]phosphonic acid
    3393
    2T6
    CHEMBL589266
    ZINC000035017878    		 4 C12 H11 N2 O5 P S InChI=1S/C12H11N2O5PS/c13
    -12(15)6-1-2-8(19-5-20(16
    ,17)18)10-7(6)3-9-11(10)1
    4-4-21-9/h1-2,4H,3,5H2,(H
    2,13,15)(H2,16,17,18);
    APAVSBDDVLUPIF-UHFFFAOYSA-N    		 c1cc(c-2c(c1C(=O)N)Cc3c2ncs3)OCP(=O)(O)O
    ; O=P(O)(O)COc1c2c(c(C(=O)N)cc1)Cc3scnc2
    3; NC(=O)c1ccc(OC[P](O)(O)=O)c2c1Cc3scnc
    23    		 {[(7-carbamoyl-8H-indeno[1,2-d][1,3]thiazol-4-yl)oxy]methyl}phosphonic acid
    3394
    2T7
    CHEMBL3120364
    ZINC000098208267    		 1 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -17-7-6-14(20(23)24)8-13(
    17)11-19-10-12(9-18(21)22
    )15-4-2-3-5-16(15)19/h2-8
    ,10H,9,11H2,1H3,(H,21,22);
    SPKRNUOKDWWUGW-UHFFFAOYSA-N    		 COc1ccc(cc1Cn2cc(CC(O)=O)c3ccccc23)[N+](
    [O-])=O; [O-][N+](=O)c1cc(c(OC)cc1)Cn3c2
    ccccc2c(c3)CC(=O)O; COc1ccc(cc1Cn2cc(c3c
    2cccc3)CC(=O)O)[N+](=O)[O-]    		 [1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid
    3395
    2T8    		 12 C Cl4 Ir O2 InChI=1S/CO.4ClH.Ir.O/c1-
    2;;;;;;/h;4*1H;;/q+1;;;;;
    +4;-1/p-4;
    OTOHNVZCVDSLDT-UHFFFAOYSA-J    		 C(#[O+])[Ir]([O-])(Cl)(Cl)(Cl)Cl; [O-][I
    r](Cl)(Cl)(Cl)(Cl)C#[O+]    		 carbonyl(tetrachloro)oxidoiridium
    3396
    2T9
    CHEMBL3120370
    ZINC000098208268    		 1 C24 H22 N4 O5 InChI=1S/C24H22N4O5/c1-33
    -23-5-3-20(28(31)32)8-17(
    23)13-27-12-16(10-24(29)3
    0)21-4-2-14(9-22(21)27)15
    -6-18(25)11-19(26)7-15/h2
    -9,11-12H,10,13,25-26H2,1
    H3,(H,29,30);
    TWAXPCWGTXLAOX-UHFFFAOYSA-N    		 COc1ccc(cc1Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N
    )N)CC(=O)O)[N+](=O)[O-]; COc1ccc(cc1Cn2c
    c(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)[N+]
    ([O-])=O; [O-][N+](=O)c1cc(c(OC)cc1)Cn3c
    2cc(ccc2c(c3)CC(=O)O)c4cc(N)cc(N)c4    		 [6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid
    3397
    2TA
    CHEMBL1287853
    DB12500
    ZINC000019862646    		 9 C27 H36 N6 O3 S InChI=1S/C27H36N6O3S/c1-2
    0-19-28-26(30-21-10-12-23
    (13-11-21)36-17-16-33-14-
    5-6-15-33)31-25(20)29-22-
    8-7-9-24(18-22)37(34,35)3
    2-27(2,3)4/h7-13,18-19,32
    H,5-6,14-17H2,1-4H3,(H2,2
    8,29,30,31);
    JOOXLOJCABQBSG-UHFFFAOYSA-N    		 O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)
    Nc4ccc(OCCN3CCCC3)cc4; Cc1cnc(nc1Nc2cccc
    (c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4C
    CCC4; Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc
    4cccc(c4)[S](=O)(=O)NC(C)(C)C    		 N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide;
    Fedratinib
    3398
    2TB    		 0 C6 H16 N2 O3 InChI=1S/C6H14N2O3/c7-2-1
    -3(8)5(10)6(11)4(2)9/h2-6
    ,9-11H,1,7-8H2/p+2/t2-,3+
    ,4+,5-,6-;
    DTFAJAKTSMLKAT-JDCCYXBGSA-P    		 [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H
    ](O)[C@H]1O; C1C(C(C(C(C1[NH3+])O)O)O)[N
    H3+]; C1[C@H]([C@@H](C([C@@H]([C@H]1[NH3
    +])O)O)O)[NH3+]; [NH3+][CH]1C[CH]([NH3+]
    )[CH](O)[CH](O)[CH]1O; OC1C([NH3+])CC(C(
    O)C1O)[NH3+]    		 1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHEXANE
    3399
    2TC
    ZINC000103524336    		 1 C22 H21 Cl N2 O7 InChI=1S/C22H21ClN2O7/c1-
    21(16-12(23)4-5-13(26)15(
    16)20(30)32-21)9-6-11-17(
    25(2)3)18(28)10(8-24)19(2
    9)22(11,31)14(27)7-9/h4-5
    ,9,11,17,26,28,31H,6-7H2,
    1-3H3/t9-,11-,17-,21-,22-
    /m0/s1;
    LLGMOYSDYFLOGF-REEKZYMCSA-N    		 CN(C)[CH]1[CH]2C[CH](CC(=O)[C]2(O)C(=O)C
    (=C1O)C#N)[C]3(C)OC(=O)c4c(O)ccc(Cl)c34;
    CN(C)[C@H]1[C@@H]2C[C@@H](CC(=O)[C@]2(O
    )C(=O)C(=C1O)C#N)[C@]3(C)OC(=O)c4c(O)ccc
    (Cl)c34; C[C@@]1(c2c(ccc(c2C(=O)O1)O)Cl)
    [C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=O
    )C3)O)C#N)O)N(C)C; CC1(c2c(ccc(c2C(=O)O1
    )O)Cl)C3CC4C(C(=C(C(=O)C4(C(=O)C3)O)C#N)
    O)N(C)C; O=C3CC(C2(OC(=O)c1c(O)ccc(Cl)c1
    2)C)CC4C3(O)C(=O)C(C#N)=C(O)C4N(C)C    		 (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-2-CARBONITRILE;
    7-CHLOR-2-CYANO-ISO-TETRACYCLINE
    3400
    2TD    		 2 C13 H24 O InChI=1S/C13H24O/c1-3-4-5
    -6-7-8-9-10-11-12-13(2)14
    /h3H,1,4-12H2,2H3;
    UYCZPLKICNDOCL-UHFFFAOYSA-N    		 CC(=O)CCCCCCCCCC=C; O=C(CCCCCCCCC\C=C)C tridec-12-en-2-one
    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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