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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 interactions with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through the database.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    1 0EC
    CHEMBL1226
    ZINC000000203311    		 1 C14 H19 N5 O2 InChI=1S/C14H19N5O2/c1-20
    -11-7-9-10(8-12(11)21-2)1
    7-14(18-13(9)15)19-5-3-16
    -4-6-19/h7-8,16H,3-6H2,1-
    2H3,(H2,15,17,18);
    APKHJGDGWQDBGM-UHFFFAOYSA-N    		 n1c(N)c3c(nc1N2CCNCC2)cc(OC)c(OC)c3; COc
    1cc2nc(nc(N)c2cc1OC)N3CCNCC3; COc1cc2c(c
    c1OC)nc(nc2N)N3CCNCC3    		 6,7-dimethoxy-2-(piperazin-1-yl)quinazolin-4-amine
    2 13T
    ZINC000095628103    		 1 C32 H50 O10 InChI=1S/C32H50O10/c1-10-
    11-17(3)30-32(8,42-30)29(
    38)22-15-41-31(39)27(37)2
    8(40-9)21(7)26(36)20(6)24
    (34)19(5)14-18(4)23(33)13
    -12-16(2)25(22)35/h10-11,
    14,16-18,20-22,24,27-30,3
    4,37-38H,12-13,15H2,1-9H3
    /b11-10-,19-14+/t16-,17+,
    18+,20-,21-,22+,24+,27-,2
    8+,29+,30-,32-/m1/s1;
    YTOSLGBJMGPGPA-AYJAMTIUSA-N    		 C\C=C/[C@H](C)[C@@H]1[C@@](O1)(C)[C@H]([
    C@H]2COC(=O)[C@@H]([C@H]([C@@H](C(=O)[C@
    @H]([C@H](/C(=C/[C@@H](C(=O)CC[C@H](C2=O
    )C)C)/C)O)C)C)OC)O)O; CO[CH]1[CH](C)C(=O
    )[CH](C)[CH](O)C(=C[CH](C)C(=O)CC[CH](C)
    C(=O)[CH](COC(=O)[CH]1O)[CH](O)[C]2(C)O[
    CH]2[CH](C)C=CC)C; CC=CC(C)C1C(O1)(C)C(C
    2COC(=O)C(C(C(C(=O)C(C(C(=CC(C(=O)CCC(C2
    =O)C)C)C)O)C)C)OC)O)O; CO[C@H]1[C@H](C)C
    (=O)[C@H](C)[C@@H](O)\C(=C\[C@H](C)C(=O)
    CC[C@@H](C)C(=O)[C@H](COC(=O)[C@@H]1O)[C
    @H](O)[C@@]2(C)O[C@@H]2[C@@H](C)\C=C/C)C
    ; O=C1C(C)CCC(=O)C(C=C(C)C(O)C(C(=O)C(C)
    C(OC)C(O)C(=O)OCC1C(O)C2(OC2C(/C=C\C)C)C
    )C)C    		 13-DEOXYTEDANOLIDE
    3 141
    CHEMBL859
    DB05262
    ZINC000084462581    		 1 C5 H4 N4 O2 InChI=1S/C5H4N4O2/c10-4-2
    -1-6-9-3(2)7-5(11)8-4/h1H
    ,(H3,6,7,8,9,10,11);
    HXNFUBHNUDHIGC-UHFFFAOYSA-N    		 O=C1N=C2C(C(=O)N1)=CNN2; C1=C2C(=NC(=O)N
    C2=O)NN1; O=C1NC(=O)C2=CNNC2=N1    		 Oxypurinol;
    Alloxanthine
    4 1F2
    CHEMBL2338711
    ZINC000095591973    		 1 C41 H64 N4 O11 InChI=1S/C41H64N4O11/c1-1
    2-30-41(8)34(43-38(49)56-
    41)24(4)31(46)22(2)20-40(
    7,51-11)35(55-37-32(47)29
    (44(9)10)19-23(3)52-37)25
    (5)33(26(6)36(48)53-30)54
    -39(50)45-18-14-16-28(45)
    27-15-13-17-42-21-27/h13,
    15,17,21-26,28-30,32-35,3
    7,47H,12,14,16,18-20H2,1-
    11H3,(H,43,49)/t22-,23-,2
    4+,25+,26-,28-,29+,30-,32
    -,33+,34-,35-,37+,40-,41-
    /m1/s1;
    QMAYKVIDQIRQBR-XPYOOJRRSA-N    		 O=C4OC5(C(OC(=O)C(C(OC(=O)N2C(c1cccnc1)C
    CC2)C(C(OC3OC(C)CC(N(C)C)C3O)C(OC)(C)CC(
    C(=O)C(C)C5N4)C)C)C)CC)C; CC[CH]1OC(=O)[
    CH](C)[CH](OC(=O)N2CCC[CH]2c3cccnc3)[CH]
    (C)[CH](O[CH]4O[CH](C)C[CH]([CH]4O)N(C)C
    )[C](C)(C[CH](C)C(=O)[CH](C)[CH]5NC(=O)O
    [C]15C)OC; CC[C@@H]1[C@@]2([C@@H]([C@H](
    C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([
    C@H](C(=O)O1)C)OC(=O)N3CCC[C@@H]3c4cccnc
    4)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)
    C)O)(C)OC)C)C)NC(=O)O2)C; CC[C@H]1OC(=O)
    [C@H](C)[C@@H](OC(=O)N2CCC[C@@H]2c3cccnc
    3)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H
    ]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)
    [C@H](C)[C@H]5NC(=O)O[C@]15C)OC; CCC1C2(
    C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3
    CCCC3c4cccnc4)C)OC5C(C(CC(O5)C)N(C)C)O)(
    C)OC)C)C)NC(=O)O2)C    		 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate
    5 1F3
    ZINC000263621345    		 1 C44 H66 N4 O12 InChI=1S/C44H66N4O12/c1-1
    3-33-44(9)37(46-41(53)60-
    44)25(4)34(50)23(2)22-43(
    8,55-12)38(59-40-35(51)32
    (47(10)11)21-24(3)56-40)2
    6(5)36(27(6)39(52)57-33)5
    8-42(54)48-20-14-15-31(48
    )29-16-18-30(19-17-29)45-
    28(7)49/h14,16-20,23-27,3
    1-33,35-38,40,51H,13,15,2
    1-22H2,1-12H3,(H,45,49)(H
    ,46,53)/t23-,24-,25+,26+,
    27-,31-,32+,33-,35-,36+,3
    7-,38-,40+,43-,44-/m1/s1;
    ZKTKUJCCBJLCJA-RDDSPYQVSA-N    		 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)N2C=CC[CH
    ]2c3ccc(NC(C)=O)cc3)[CH](C)[CH](O[CH]4O[
    CH](C)C[CH]([CH]4O)N(C)C)[C](C)(C[CH](C)
    C(=O)[CH](C)[CH]5NC(=O)O[C]15C)OC; O=C(N
    c1ccc(cc1)C2N(C=CC2)C(=O)OC4C(C(OC3OC(C)
    CC(N(C)C)C3O)C(OC)(C)CC(C(=O)C(C)C5NC(=O
    )OC5(C(OC(=O)C4C)CC)C)C)C)C; CCC1C2(C(C(
    C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3C=CC
    C3c4ccc(cc4)NC(=O)C)C)OC5C(C(CC(O5)C)N(C
    )C)O)(C)OC)C)C)NC(=O)O2)C; CC[C@H]1OC(=O
    )[C@H](C)[C@@H](OC(=O)N2C=CC[C@@H]2c3ccc
    (NC(C)=O)cc3)[C@H](C)[C@@H](O[C@@H]4O[C@
    H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@
    @H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]15C)
    OC; CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C
    @@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(
    =O)O1)C)OC(=O)N3C=CC[C@@H]3c4ccc(cc4)NC(
    =O)C)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N
    (C)C)O)(C)OC)C)C)NC(=O)O2)C    		 (3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate
    6 1F4
    ZINC000263621120    		 1 C43 H68 N4 O11 InChI=1S/C43H68N4O11/c1-1
    4-31-43(10)35(45-39(51)58
    -43)25(4)32(48)23(2)19-42
    (9,53-13)36(57-38-33(49)2
    9(46(11)12)18-24(3)54-38)
    26(5)34(27(6)37(50)55-31)
    56-40(52)47-22-41(7,8)20-
    30(47)28-16-15-17-44-21-2
    8/h15-17,21,23-27,29-31,3
    3-36,38,49H,14,18-20,22H2
    ,1-13H3,(H,45,51)/t23-,24
    -,25-,26+,27-,29+,30-,31-
    ,33-,34+,35-,36-,38+,42-,
    43-/m1/s1;
    VHVKUBLHTMYUJJ-KYRVNRAPSA-N    		 O=C4OC5(C(OC(=O)C(C(OC(=O)N2C(c1cccnc1)C
    C(C)(C)C2)C(C(OC3OC(C)CC(N(C)C)C3O)C(OC)
    (C)CC(C(=O)C(C)C5N4)C)C)C)CC)C; CCC1C2(C
    (C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3C
    C(CC3c4cccnc4)(C)C)C)OC5C(C(CC(O5)C)N(C)
    C)O)(C)OC)C)C)NC(=O)O2)C; CC[CH]1OC(=O)[
    CH](C)[CH](OC(=O)N2CC(C)(C)C[CH]2c3cccnc
    3)[CH](C)[CH](O[CH]4O[CH](C)C[CH]([CH]4O
    )N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]5N
    C(=O)O[C]15C)OC; CC[C@@H]1[C@@]2([C@@H](
    [C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([
    C@@H]([C@H](C(=O)O1)C)OC(=O)N3CC(C[C@@H]
    3c4cccnc4)(C)C)C)O[C@H]5[C@@H]([C@H](C[C
    @H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C; C
    C[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C
    )(C)C[C@@H]2c3cccnc3)[C@H](C)[C@@H](O[C@
    @H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@]
    (C)(C[C@@H](C)C(=O)[C@@H](C)[C@H]5NC(=O)
    O[C@]15C)OC    		 (3aS,4R,7R,8S,9S,10R,11R,13R,15S,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-4,4-dimethyl-2-(pyridin-3-yl)pyrrolidine-1-carboxylate
    7 1PE
    CHEMBL1229766
    ZINC000004283769    		 21 C10 H22 O6 InChI=1S/C10H22O6/c11-1-3
    -13-5-7-15-9-10-16-8-6-14
    -4-2-12/h11-12H,1-10H2;
    JLFNLZLINWHATN-UHFFFAOYSA-N    		 C(COCCOCCOCCOCCO)O; OCCOCCOCCOCCOCCO; O(
    CCO)CCOCCOCCOCCO    		 PENTAETHYLENE GLYCOL;
    PEG400
    8 1RP
    ZINC000098208017    		 1 C10 H13 F N3 O9 P InChI=1S/C10H13FN3O9P/c11
    -4-1-14(9(18)5(13-4)8(12)
    17)10-7(16)6(15)3(23-10)2
    -22-24(19,20)21/h1,3,6-7,
    10,15-16H,2H2,(H2,12,17)(
    H2,19,20,21)/t3-,6-,7-,10
    -/m1/s1;
    RWCWUNIDADUVEZ-KAFVXXCXSA-N    		 NC(=O)C1=NC(=CN([C@@H]2O[C@H](CO[P](O)(O
    )=O)[C@@H](O)[C@H]2O)C1=O)F; O=P(O)(O)OC
    C2OC(N1C(=O)C(=NC(F)=C1)C(=O)N)C(O)C2O;
    C1=C(N=C(C(=O)N1C2C(C(C(O2)COP(=O)(O)O)O
    )O)C(=O)N)F; C1=C(N=C(C(=O)N1[C@H]2[C@@H
    ]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N
    )F; NC(=O)C1=NC(=CN([CH]2O[CH](CO[P](O)(
    O)=O)[CH](O)[CH]2O)C1=O)F    		 6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide
    9 1TU
    ZINC000098208026    		 3 C12 H12 F2 N2 O2 InChI=1S/C12H12F2N2O2/c1-
    6-15-10(12(18)16(6)2)5-7-
    3-8(13)11(17)9(14)4-7/h3-
    4,17-18H,5H2,1-2H3;
    MSZRPLCUVKFQJC-UHFFFAOYSA-N    		 Cc1nc(c(n1C)O)Cc2cc(c(c(c2)F)O)F; Cn1c(C
    )nc(Cc2cc(F)c(O)c(F)c2)c1O; Fc1cc(cc(F)c
    1O)Cc2nc(n(c2O)C)C    		 4-(3,5-difluoro-4-hydroxybenzyl)-1,2-dimethyl-1H-imidazol-5-ol
    10 218
    CHEMBL1229798
    ZINC000000902189    		 1 C14 H19 N4 O InChI=1S/C14H19N4O/c1-10-
    12(5-7-19)4-3-6-18(10)9-1
    3-8-16-11(2)17-14(13)15/h
    3-4,6,8,19H,5,7,9H2,1-2H3
    ,(H2,15,16,17)/q+1;
    PZWYDZMWPANLMB-UHFFFAOYSA-N    		 Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1; Cc1c(c
    cc[n+]1Cc2cnc(nc2N)C)CCO; n1c(N)c(cnc1C)
    C[n+]2cccc(c2C)CCO    		 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXYETHYL)-2-METHYLPYRIDINIUM
    11 29G 1 C6 H6 N6 InChI=1S/C6H6N6/c7-4-3-1-
    9-2-10-5(3)12-6(8)11-4/h1
    -2H,(H4,7,8,9,10,11,12);
    CEXXKZCAMOMPLI-UHFFFAOYSA-N    		 n1cc2c(nc1)nc(nc2N)N; Nc1nc(N)c2cncnc2n1
    ; c1c2c(nc(nc2ncn1)N)N    		 pyrimido[4,5-d]pyrimidine-2,4-diamine
    12 29H 1 C6 H5 N5 O InChI=1S/C6H5N5O/c7-6-10-
    4-3(5(12)11-6)1-8-2-9-4/h
    1-2H,(H3,7,8,9,10,11,12);
    HHOGMIYMABYION-UHFFFAOYSA-N    		 NC1=Nc2ncncc2C(=O)N1; O=C1c2cncnc2N=C(N)
    N1; c1c2c(ncn1)N=C(NC2=O)N    		 2-aminopyrimido[4,5-d]pyrimidin-4(3H)-one
    13 2AE
    CHEMBL43175
    ZINC000000152578    		 1 C7 H8 N2 O InChI=1S/C7H8N2O/c8-6-4-2
    -1-3-5(6)7(9)10/h1-4H,8H2
    ,(H2,9,10);
    PXBFMLJZNCDSMP-UHFFFAOYSA-N    		 NC(=O)c1ccccc1N; O=C(c1ccccc1N)N; c1ccc(
    c(c1)C(=O)N)N    		 2-AMINO-BENZAMIDE
    14 2BA
    CHEMBL1229884
    ZINC000058661162    		 33 C20 H24 N10 O12 P2 InChI=1S/C20H24N10O12P2/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-11(31)13-7(39-1
    9)1-37-43(33,34)42-14-8(2
    -38-44(35,36)41-13)40-20(
    12(14)32)30-6-28-10-16(22
    )24-4-26-18(10)30/h3-8,11
    -14,19-20,31-32H,1-2H2,(H
    ,33,34)(H,35,36)(H2,21,23
    ,25)(H2,22,24,26)/t7-,8-,
    11-,12-,13-,14-,19-,20-/m
    1/s1;
    PDXMFTWFFKBFIN-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5
    C(COP(=O)(O4)O)OC(C5O)n6cnc7c6ncnc7N)O)O
    )N; Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(
    =O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O
    [CH]4[CH]3O)n6cnc7c(N)ncnc67; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P
    @](=O)(O[C@@H]5[C@@H](CO[P@](=O)(O4)O)O[
    C@H]([C@@H]5O)n6cnc7c6ncnc7N)O)O)N; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)
    O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P@](O)
    (=O)O[C@H]4[C@H]3O)n6cnc7c(N)ncnc67; O=P
    5(OCC7OC(n1c2ncnc(N)c2nc1)C(O)C7OP(=O)(O
    )OCC6OC(n3c4ncnc(N)c4nc3)C(O)C6O5)O    		 (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide;
    bis-(3',5')-cyclic-dimeric-Adenosine-monophosphate
    15 2BP
    CHEMBL388594
    ZINC000018544062    		 1 C5 H5 N5 InChI=1S/C5H5N5/c6-5-7-1-
    3-4(10-5)9-2-8-3/h1-2H,(H
    3,6,7,8,9,10);
    MWBWWFOAEOYUST-UHFFFAOYSA-N    		 n1cc2ncnc2nc1N; c1c2c([nH]cn2)nc(n1)N; N
    c1ncc2nc[nH]c2n1    		 9H-purin-2-amine;
    2-AMINOPURINE
    16 2HP
    DB02831    		 2 H2 O4 P InChI=1S/H3O4P/c1-5(2,3)4
    /h(H3,1,2,3,4)/p-1;
    NBIIXXVUZAFLBC-UHFFFAOYSA-M    		 OP(=O)(O)[O-]; [O-]P(=O)(O)O; O[P](O)([O
    -])=O    		 DIHYDROGENPHOSPHATE ION
    17 2KH
    ZINC000098208190    		 1 C9 H16 N3 O14 P3 InChI=1S/C9H16N3O14P3/c13
    -5-1-2-12(9(16)10-5)8-7(1
    5)6(14)4(25-8)3-24-27(17,
    18)11-28(19,20)26-29(21,2
    2)23/h1-2,4,6-8,14-15H,3H
    2,(H,10,13,16)(H2,21,22,2
    3)(H3,11,17,18,19,20)/t4-
    ,6-,7-,8-/m1/s1;
    OZIBFYOFLVBDIY-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O;
    O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=
    O)NC(=O)C=C1)C(O)C2O; O[CH]1[CH](O)[CH](
    O[CH]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=
    O)N2C=CC(=O)NC2=O; O[C@H]1[C@@H](O)[C@@H
    ](O[C@@H]1CO[P](O)(=O)N[P](O)(=O)O[P](O)
    (O)=O)N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)
    C2C(C(C(O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O
    )O)O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine
    18 2QB 2 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
    19 2QC
    CHEMBL3775458
    ZINC000000158841    		 1 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
    20 2TB 1 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
    21 2ZY
    ZINC000098208365    		 5 C13 H9 F5 N2 O2 InChI=1S/C13H9F5N2O2/c1-6
    -19-10(12(22)20(6)5-13(16
    ,17)18)4-7-2-8(14)11(21)9
    (15)3-7/h2-4,21H,5H2,1H3/
    b10-4-;
    AWYCLBWNRONMQC-WMZJFQQLSA-N    		 O=C1C(\N=C(N1CC(F)(F)F)C)=C\c2cc(F)c(O)c
    (F)c2; CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=
    O)N1CC(F)(F)F; CC1=NC(=Cc2cc(F)c(O)c(F)c
    2)C(=O)N1CC(F)(F)F; CC1=NC(=C/c2cc(F)c(O
    )c(F)c2)\C(=O)N1CC(F)(F)F; CC1=NC(=Cc2cc
    (c(c(c2)F)O)F)C(=O)N1CC(F)(F)F    		 (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one
    22 2ZZ
    ZINC000098208366    		 1 C12 H11 Br N2 O InChI=1S/C12H11BrN2O/c1-8
    -14-11(12(16)15(8)2)7-9-4
    -3-5-10(13)6-9/h3-7H,1-2H
    3/b11-7-;
    GMGJCAXSTZCSRA-XFFZJAGNSA-N    		 CC1=NC(=Cc2cccc(c2)Br)C(=O)N1C; CN1C(=NC
    (=Cc2cccc(Br)c2)C1=O)C; CC1=N/C(=C\c2ccc
    c(c2)Br)/C(=O)N1C; O=C1C(\N=C(N1C)C)=C\c
    2cccc(Br)c2; CN1C(=NC(=C/c2cccc(Br)c2)\C
    1=O)C    		 (5Z)-5-(3-bromobenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one
    23 34G
    ZINC000000898523    		 3 C29 H40 N2 O4 InChI=1S/C29H40N2O4/c1-6-
    18-17-31-10-8-20-14-27(33
    -3)29(35-5)16-23(20)25(31
    )12-21(18)11-24-22-15-28(
    34-4)26(32-2)13-19(22)7-9
    -30-24/h13-16,18,21,24-25
    ,30H,6-12,17H2,1-5H3/t18-
    ,21-,24+,25-/m1/s1;
    AUVVAXYIELKVAI-TXQMCKRASA-N    		 CC[C@@H]1CN2CCc3cc(c(cc3[C@H]2C[C@H]1C[C
    @H]4c5cc(c(cc5CCN4)OC)OC)OC)OC; CCC1CN2C
    Cc3cc(c(cc3C2CC1CC4c5cc(c(cc5CCN4)OC)OC)
    OC)OC; CC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2
    C[CH]1C[CH]4NCCc5cc(OC)c(OC)cc45; O(c1cc
    2c(cc1OC)C(NCC2)CC5CC4c3c(cc(OC)c(OC)c3)
    CCN4CC5CC)C; CC[C@@H]1CN2CCc3cc(OC)c(OC)
    cc3[C@H]2C[C@H]1C[C@@H]4NCCc5cc(OC)c(OC)
    cc45    		 emetine;
    (3beta,14beta)-6',7',10,11-tetramethoxyemetan
    24 38E
    ZINC000098208407    		 4 C12 H10 F2 N2 O2 InChI=1S/C12H10F2N2O2/c1-
    6-15-10(12(18)16(6)2)5-7-
    3-8(13)11(17)9(14)4-7/h3-
    5,17H,1-2H3/b10-5-;
    ZDDIJYXDUBFLID-YHYXMXQVSA-N    		 O=C1C(\N=C(N1C)C)=C\c2cc(F)c(O)c(F)c2; C
    N1C(=NC(=Cc2cc(F)c(O)c(F)c2)C1=O)C; CC1=
    NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1C; CC1=N/C
    (=C\c2cc(c(c(c2)F)O)F)/C(=O)N1C; CN1C(=N
    C(=C/c2cc(F)c(O)c(F)c2)\C1=O)C    		 (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one
    25 3AB
    CHEMBL81977
    ZINC000000157165    		 1 C7 H8 N2 O InChI=1S/C7H8N2O/c8-6-3-1
    -2-5(4-6)7(9)10/h1-4H,8H2
    ,(H2,9,10);
    GSCPDZHWVNUUFI-UHFFFAOYSA-N    		 c1cc(cc(c1)N)C(=O)N; NC(=O)c1cccc(N)c1;
    O=C(c1cc(N)ccc1)N    		 3-aminobenzamide
    26 3AD
    CHEMBL305686
    DB12156
    ZINC000001319796    		 4 C10 H13 N5 O3 InChI=1S/C10H13N5O3/c11-8
    -7-9(13-3-12-8)15(4-14-7)
    10-6(17)1-5(2-16)18-10/h3
    -6,10,16-17H,1-2H2,(H2,11
    ,12,13)/t5-,6+,10+/m0/s1;
    OFEZSBMBBKLLBJ-BAJZRUMYSA-N    		 c1nc(c2c(n1)n(cn2)C3C(CC(O3)CO)O)N; n2c1
    c(ncnc1n(c2)C3OC(CC3O)CO)N; Nc1ncnc2n(cn
    c12)[CH]3O[CH](CO)C[CH]3O; Nc1ncnc2n(cnc
    12)[C@@H]3O[C@H](CO)C[C@H]3O; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO)O)N    		 3'-DEOXYADENOSINE
    27 3AT
    CHEMBL480329
    DB01860
    ZINC000013540909    		 1 C10 H16 N5 O12 P3 InChI=1S/C10H16N5O12P3/c1
    1-8-7-9(13-3-12-8)15(4-14
    -7)10-6(16)1-5(25-10)2-24
    -29(20,21)27-30(22,23)26-
    28(17,18)19/h3-6,10,16H,1
    -2H2,(H,20,21)(H,22,23)(H
    2,11,12,13)(H2,17,18,19)/
    t5-,6+,10+/m0/s1;
    NLIHPCYXRYQPSD-BAJZRUMYSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(O)=O)C[CH]3O; O=P(O)(O
    )OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12
    )N)C(O)C3; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H
    ](C[C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP
    (=O)(O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C
    @H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)
    C[C@H]3O; c1nc(c2c(n1)n(cn2)C3C(CC(O3)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N    		 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE;
    CORDYCEPIN TRIPHOSPHATE
    28 3AW
    CHEMBL1738722
    ZINC000001555389    		 1 C4 H7 N5 InChI=1S/C4H7N5/c1-2-7-3(
    5)9-4(6)8-2/h1H3,(H4,5,6,
    7,8,9);
    NJYZCEFQAIUHSD-UHFFFAOYSA-N    		 n1c(nc(nc1C)N)N; Cc1nc(N)nc(N)n1; Cc1nc(
    nc(n1)N)N    		 6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE;
    ACETOGUANAMINE
    29 3AY
    CHEMBL571518
    ZINC000001511101    		 1 C4 H7 N5 InChI=1S/C4H7N5/c5-2-1-3(
    6)9-4(7)8-2/h1H,(H6,5,6,7
    ,8,9);
    JTTIOYHBNXDJOD-UHFFFAOYSA-N    		 c1c(nc(nc1N)N)N; n1c(N)cc(nc1N)N; Nc1cc(
    N)nc(N)n1    		 PYRIMIDINE-2,4,6-TRIAMINE
    30 3CO 3 Co InChI=1S/Co/q+3;
    JAWGVVJVYSANRY-UHFFFAOYSA-N    		 [Co+3] COBALT (III) ION
    31 3H3
    ZINC000263620869    		 7 C26 H35 N O6 InChI=1S/C26H35NO6/c1-17-
    10-8-6-4-5-7-9-11-25(32)3
    3-26(17)19(3)12-18(2)22(2
    9)16-21(28)13-20-14-23(30
    )27-24(31)15-20/h4,6,8-12
    ,17-18,20-21,26,28H,5,7,1
    3-16H2,1-3H3,(H,27,30,31)
    /b6-4-,10-8+,11-9+,19-12+
    /t17-,18-,21+,26+/m0/s1;
    OYOKHBHOTQDIPM-UGGBQLGDSA-N    		 C[C@H]1/C=C/C=C\CC/C=C/C(=O)O[C@H]1/C(=C
    /[C@H](C)C(=O)C[C@@H](CC2CC(=O)NC(=O)C2)
    O)/C; C[CH]1C=CC=CCCC=CC(=O)O[CH]1C(C)=C
    [CH](C)C(=O)C[CH](O)CC2CC(=O)NC(=O)C2; O
    =C1NC(=O)CC(C1)CC(O)CC(=O)C(/C=C(/C2OC(=
    O)C=CCCC=CC=CC2C)C)C; CC1C=CC=CCCC=CC(=O
    )OC1C(=CC(C)C(=O)CC(CC2CC(=O)NC(=O)C2)O)
    C; C[C@H]1/C=C/C=C\CC/C=C/C(=O)O[C@H]1C(
    /C)=C/[C@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(
    =O)C2    		 4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione
    32 3HE
    CHEMBL123292
    ZINC000003872170    		 23 C15 H23 N O4 InChI=1S/C15H23NO4/c1-8-3
    -9(2)15(20)11(4-8)12(17)5
    -10-6-13(18)16-14(19)7-10
    /h8-12,17H,3-7H2,1-2H3,(H
    ,16,18,19)/t8-,9-,11-,12+
    /m0/s1;
    YPHMISFOHDHNIV-FSZOTQKASA-N    		 O=C2NC(=O)CC(CC(O)C1C(=O)C(C)CC(C)C1)C2;
    CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C
    ; C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](C
    C2CC(=O)NC(=O)C2)O)C; C[CH]1C[CH](C)C(=O
    )[CH](C1)[CH](O)CC2CC(=O)NC(=O)C2; C[C@H
    ]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(
    =O)NC(=O)C2    		 4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione
    33 3J2
    CHEMBL487996
    ZINC000005015081    		 2 C19 H22 O7 InChI=1S/C19H22O7/c1-6(2)
    11-9-7(5-8(20)24-11)18(3)
    14-12(10(9)21)26-17(23)19
    (14,4)15(22)13-16(18)25-1
    3/h5-6,10,12-16,21-22H,1-
    4H3/t10-,12-,13-,14-,15+,
    16-,18-,19-/m1/s1;
    DGNOPGIIPQKNHD-RSKPZANQSA-N    		 CC(C)C1=C2C(C3C4C(C(C5C(C4(C2=CC(=O)O1)C
    )O5)O)(C(=O)O3)C)O; CC(C)C1=C2[C@H]([C@@
    H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(
    C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O; CC(C)C1
    =C2[CH](O)[CH]3OC(=O)[C]4(C)[CH](O)[CH]5
    O[CH]5[C](C)([CH]34)C2=CC(=O)O1; O=C1OC(
    =C5C(=C1)C4(C2OC2C(O)C3(C(=O)OC(C34)C5O)
    C)C)C(C)C; CC(C)C1=C2[C@@H](O)[C@H]3OC(=
    O)[C@@]4(C)[C@@H](O)[C@H]5O[C@H]5[C@@](C
    )([C@@H]34)C2=CC(=O)O1    		 Nagilactone C
    34 3J6
    CHEMBL513300
    ZINC000005457778    		 2 C15 H20 O6 InChI=1S/C15H20O6/c1-7-3-
    9-14(5-16,11(19)10(7)18)1
    3(2)4-8(17)12(21-9)15(13)
    6-20-15/h3,8-9,11-12,16-1
    7,19H,4-6H2,1-2H3/t8-,9-,
    11-,12-,13-,14-,15+/m1/s1;
    LINOMUASTDIRTM-QGRHZQQGSA-N    		 CC1=C[CH]2O[CH]3[CH](O)C[C](C)([C]34CO4)
    [C]2(CO)[CH](O)C1=O; CC1=C[C@@H]2[C@]([C
    @@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34C
    O4)O2)O)C)CO; O=C4C(=CC3OC2C1(OC1)C(CC2O
    )(C)C3(CO)C4O)C; CC1=CC2C(C(C1=O)O)(C3(C
    C(C(C34CO4)O2)O)C)CO; CC1=C[C@H]2O[C@@H]
    3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[
    C@H](O)C1=O    		 (3beta,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
    35 3K5
    CHEMBL510962
    ZINC000169362950    		 18 C40 H52 O17 InChI=1S/C40H52O17/c1-19-
    17-48-40(16-28(19)54-29(4
    3)14-11-24-9-7-6-8-10-24)
    39(18-49-39)26-13-12-25(1
    5-27(26)57-40)36(47)56-38
    -35(34(53-23(5)42)31(45)2
    1(3)51-38)55-37-32(46)33(
    52-22(4)41)30(44)20(2)50-
    37/h6-11,14,19-21,25-28,3
    0-35,37-38,44-46H,12-13,1
    5-18H2,1-5H3/b14-11+/t19-
    ,20-,21-,25+,26-,27+,28+,
    30-,31-,32-,33+,34+,35-,3
    7+,38+,39+,40+/m1/s1;
    VOTNXJVGRXZYOA-XFJWYURVSA-N    		 C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)\C=C\c3cc
    ccc3)O[C@H]4C[C@H](CC[C@H]4[C@@]25CO5)C(
    =O)O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC(C)
    =O)[C@H]6O[C@@H]7O[C@H](C)[C@@H](O)[C@H]
    (OC(C)=O)[C@H]7O; C[C@@H]1CO[C@]2(C[C@@H
    ]1OC(=O)/C=C/c3ccccc3)[C@]4(CO4)[C@@H]5C
    C[C@@H](C[C@@H]5O2)C(=O)O[C@H]6[C@@H]([C
    @H]([C@@H]([C@H](O6)C)O)OC(=O)C)O[C@H]7[
    C@@H]([C@H]([C@@H]([C@H](O7)C)O)OC(=O)C)
    O; C[CH]1CO[C]2(C[CH]1OC(=O)C=Cc3ccccc3)
    O[CH]4C[CH](CC[CH]4[C]25CO5)C(=O)O[CH]6O
    [CH](C)[CH](O)[CH](OC(C)=O)[CH]6O[CH]7O[
    CH](C)[CH](O)[CH](OC(C)=O)[CH]7O; CC1COC
    2(CC1OC(=O)C=Cc3ccccc3)C4(CO4)C5CCC(CC5O
    2)C(=O)OC6C(C(C(C(O6)C)O)OC(=O)C)OC7C(C(
    C(C(O7)C)O)OC(=O)C)O; O=C(OC1C(O)C(OC(C)
    C1O)OC7C(OC(=O)C)C(O)C(OC7OC(=O)C6CCC5C(
    OC3(OCC(C(OC(=O)\C=C\c2ccccc2)C3)C)C54OC
    4)C6)C)C    		 3-O-acetyl-2-O-(3-O-acetyl-6-deoxy-beta-D-glucopyranosyl)-6-deoxy-1-O-{[(2R,2'S,3a'R,4''S,5''R,6'S,7a'S)-5''-methyl-4''-{[(2E)-3-phenylprop-2-enoyl]oxy}decahydrodispiro[oxirane-2,3'-[1]benzofuran-2',2''-pyran]-6'-yl]carbonyl}-beta-D-glucopyranose;
    Phyllanthoside
    36 3K8
    CHEMBL198075
    ZINC000004098776    		 2 C24 H27 N O3 InChI=1S/C24H27NO3/c1-26-
    16-7-8-17-19(11-16)21-13-
    24(28-3)23(27-2)12-20(21)
    18-10-15-6-4-5-9-25(15)14
    -22(17)18/h7-8,11-13,15H,
    4-6,9-10,14H2,1-3H3/t15-/
    m1/s1;
    RSHYSOGXGSUUIJ-OAHLLOKOSA-N    		 COc1ccc2c(c1)c3cc(c(cc3c4c2CN5CCCCC5C4)O
    C)OC; COc1ccc2c(c1)c3cc(c(cc3c4c2CN5CCCC
    [C@@H]5C4)OC)OC; COc1ccc2c3CN4CCCC[C@@H]
    4Cc3c5cc(OC)c(OC)cc5c2c1; COc1ccc2c3CN4C
    CCC[CH]4Cc3c5cc(OC)c(OC)cc5c2c1; O(c2ccc
    1c5c(c3c(c1c2)cc(OC)c(OC)c3)CC4N(CCCC4)C
    5)C    		 (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline;
    Cryptopleurine
    37 3KD
    CHEMBL400092
    ZINC000003881372    		 2 C16 H17 N O4 InChI=1S/C16H17NO4/c18-11
    -3-8-1-2-17-6-9-4-12-13(2
    1-7-20-12)5-10(9)14(15(8)
    17)16(11)19/h3-5,11,14-16
    ,18-19H,1-2,6-7H2/t11-,14
    -,15+,16+/m0/s1;
    XGVJWXAYKUHDOO-DANNLKNASA-N    		 c1c2c(cc3c1OCO3)[C@@H]4[C@@H]([C@H](C=C5
    [C@H]4N(C2)CC5)O)O; O1c2c(OC1)cc3c(c2)C5
    C(O)C(O)C=C4C5N(C3)CC4; O[CH]1C=C2CCN3Cc
    4cc5OCOc5cc4[CH]([CH]1O)[CH]23; O[C@H]1C
    =C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H]1O)[C@@
    H]23; c1c2c(cc3c1OCO3)C4C(C(C=C5C4N(C2)C
    C5)O)O    		 (1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol
    38 3KF
    CHEMBL98745
    ZINC000004097652    		 2 C14 H13 N O7 InChI=1S/C14H13NO7/c16-6-
    1-5-4-2-7-13(22-3-21-7)11
    (18)8(4)14(20)15-9(5)12(1
    9)10(6)17/h1-2,6,9-10,12,
    16-19H,3H2,(H,15,20)/t6-,
    9+,10+,12-/m0/s1;
    LZAZURSABQIKGB-AEKGRLRDSA-N    		 c1c2c(c(c3c1OCO3)O)C(=O)NC4C2=CC(C(C4O)O
    )O; O[CH]1C=C2[CH](NC(=O)c3c(O)c4OCOc4cc
    23)[CH](O)[CH]1O; O=C1NC4C(c3c1c(O)c2OCO
    c2c3)=CC(O)C(O)C4O; c1c2c(c(c3c1OCO3)O)C
    (=O)N[C@@H]4C2=C[C@@H]([C@H]([C@H]4O)O)O
    ; O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4c
    c23)[C@H](O)[C@@H]1O    		 (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one
    39 3L2
    CHEMBL136985
    ZINC000004213913    		 2 C27 H34 O9 InChI=1S/C27H34O9/c1-16-8
    -10-26-14-33-24(31)23(30)
    17(2)9-11-32-21(28)6-4-5-
    7-22(29)36-18-13-20(35-19
    (26)12-16)27(15-34-27)25(
    18,26)3/h4-7,12,17-20,23,
    30H,8-11,13-15H2,1-3H3/b6
    -4+,7-5-/t17-,18-,19-,20-
    ,23+,25-,26-,27+/m1/s1;
    NLUGUZJQJYVUHS-IDXDZYHTSA-N    		 C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[
    C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C
    )COC(=O)[C@H]1O)C)CO4; CC1CCOC(=O)C=CC=C
    C(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)
    C1O)C)CO4; C[CH]1CCOC(=O)C=CC=CC(=O)O[CH
    ]2C[CH]3O[CH]4C=C(C)CC[C]4(COC(=O)[CH]1O
    )[C]2(C)[C]35CO5; C[C@@H]1CCOC(=O)\C=C\C
    =C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[
    C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]35CO5; O
    =C1OC5CC4OC2C=C(C)CCC2(COC(=O)C(O)C(C)CC
    OC(=O)C=CC=C1)C5(C)C34OC3    		 (4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione;
    Verrucarin A
    40 3LK
    ZINC000263620371    		 1 C32 H54 N2 O5 S InChI=1S/C32H54N2O5S/c1-8
    -30(6)16-24(31(7)20(4)11-
    13-32(21(5)28(30)37)14-12
    -23(35)27(31)32)39-25(36)
    18-40-22-10-9-15-34(17-22
    )29(38)26(33)19(2)3/h19-2
    2,24,26-28,37H,8-18,33H2,
    1-7H3/t20-,21+,22+,24-,26
    +,27+,28+,30-,31+,32+/m1/
    s1;
    DQQBLGJALGOFPM-JCNPUBELSA-N    		 CCC1(CC(C2(C(CCC3(C2C(=O)CC3)C(C1O)C)C)C
    )OC(=O)CSC4CCCN(C4)C(=O)C(C(C)C)N)C; CC[
    C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C2)C(=
    O)[C@@H](N)C(C)C)[C@]3(C)[C@H](C)CC[C@]4
    (CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O; O=C(
    N4CCCC(SCC(=O)OC3CC(C)(CC)C(O)C(C)C21CCC
    (=O)C1C3(C)C(C)CC2)C4)C(N)C(C)C; CC[C@@]
    1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C(
    =O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CS[C@H
    ]4CCCN(C4)C(=O)[C@H](C(C)C)N)C; CC[C]1(C
    )C[CH](OC(=O)CS[CH]2CCCN(C2)C(=O)[CH](N)
    C(C)C)[C]3(C)[CH](C)CC[C]4(CCC(=O)[CH]34
    )[CH](C)[CH]1O    		 BC-3205
    41 3QB
    CHEMBL1447
    DB01627
    ZINC000003982483    		 3 C18 H34 N2 O6 S InChI=1S/C18H34N2O6S/c1-5
    -6-10-7-11(20(3)8-10)17(2
    5)19-12(9(2)21)16-14(23)1
    3(22)15(24)18(26-16)27-4/
    h9-16,18,21-24H,5-8H2,1-4
    H3,(H,19,25)/t9-,10-,11+,
    12-,13+,14-,15-,16-,18-/m
    1/s1;
    OJMMVQQUTAEWLP-KIDUDLJLSA-N    		 CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)O
    )[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O; CCC
    [C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]
    2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[
    C@@H](C)O; O=C(NC(C1OC(SC)C(O)C(O)C1O)C(
    O)C)C2N(C)CC(CCC)C2; CCCC1CC(N(C1)C)C(=O
    )NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O; CCC[C@@
    H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)
    [C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O    		 LINCOMYCIN;
    methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside
    42 3TS
    ZINC000098208467    		 1 C30 H50 Cl N5 O14 InChI=1S/C30H50ClN5O14/c3
    1-11-3-1-10(2-4-11)9-44-2
    5-15(7-37)46-29(18(36)22(
    25)42)48-24-13(34)5-12(33
    )19(39)27(24)50-30-23(43)
    26(16(8-38)47-30)49-28-17
    (35)21(41)20(40)14(6-32)4
    5-28/h1-4,12-30,37-43H,5-
    9,32-36H2/t12-,13+,14+,15
    -,16-,17-,18-,19+,20-,21-
    ,22-,23-,24-,25-,26-,27-,
    28-,29-,30+/m1/s1;
    OUULYOBVYWOPRB-JCNXQQRHSA-N    		 c1cc(ccc1CO[C@@H]2[C@H](O[C@@H]([C@@H]([
    C@H]2O)N)O[C@@H]3[C@H](C[C@H]([C@@H]([C@
    H]3O[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O[C@
    @H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O
    )N)O)O)N)N)CO)Cl; Clc1ccc(cc1)COC2C(O)C(
    N)C(OC2CO)OC5C(N)CC(N)C(O)C5OC4OC(C(OC3O
    C(CN)C(O)C(O)C3N)C4O)CO; c1cc(ccc1COC2C(
    OC(C(C2O)N)OC3C(CC(C(C3OC4C(C(C(O4)CO)OC
    5C(C(C(C(O5)CN)O)O)N)O)O)N)N)CO)Cl; NC[C
    H]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)O[CH
    ]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH]
    (CO)[CH](OCc5ccc(Cl)cc5)[CH](O)[CH]4N)[C
    H](N)[CH](O)[CH]1O; NC[C@@H]1O[C@H](O[C@
    H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C
    @@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C
    @H](CO)[C@@H](OCc5ccc(Cl)cc5)[C@H](O)[C@
    H]4N)[C@H](N)[C@@H](O)[C@@H]1O    		 (2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol
    43 3V6
    ZINC000222803283    		 3 C15 H22 Cl2 N2 O5 InChI=1S/C15H22Cl2N2O5/c1
    -5-4-7(20)8-9(10(5)21)11(
    19-12(22)6(2)18)15(3,14(1
    6)17)24-13(8)23/h5-6,9-11
    ,14,20-21H,4,18H2,1-3H3,(
    H,19,22)/t5-,6+,9+,10+,11
    -,15+/m1/s1;
    RREHSYIRMHYJHY-RQGKCFPDSA-N    		 C[C@H](N)C(=O)N[C@@H]1[C@@H]2[C@@H](O)[C
    @H](C)CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O; CC1
    CC(=C2C(C1O)C(C(OC2=O)(C)C(Cl)Cl)NC(=O)C
    (C)N)O; C[C@@H]1CC(=C2[C@@H]([C@H]1O)[C@
    H]([C@@](OC2=O)(C)C(Cl)Cl)NC(=O)[C@H](C)
    N)O; ClC(Cl)C2(OC(=O)C1=C(O)CC(C(O)C1C2N
    C(=O)C(N)C)C)C; C[CH](N)C(=O)N[CH]1[CH]2
    [CH](O)[CH](C)CC(=C2C(=O)O[C]1(C)C(Cl)Cl
    )O    		 Bactobolin A
    44 42B
    ZINC000002019612    		 1 C4 H9 N O3 InChI=1S/C4H9NO3/c5-2-1-3
    (6)4(7)8/h3,6H,1-2,5H2,(H
    ,7,8)/t3-/m1/s1;
    IVUOMFWNDGNLBJ-GSVOUGTGSA-N    		 NCC[C@@H](O)C(O)=O; C(CN)[C@H](C(=O)O)O;
    O=C(O)C(O)CCN; C(CN)C(C(=O)O)O; NCC[CH]
    (O)C(O)=O    		 4-AMINO-2-HYDROXYBUTANOIC ACID
    45 4AC
    ZINC000058638537    		 1 C11 H16 N3 O9 P InChI=1S/C11H16N3O9P/c1-5
    (15)12-7-2-3-14(11(18)13-
    7)10-9(17)8(16)6(23-10)4-
    22-24(19,20)21/h2-3,6,8-1
    0,16-17H,4H2,1H3,(H2,19,2
    0,21)(H,12,13,15,18)/t6-,
    8-,9-,10-/m1/s1;
    ZVZPSHDOUJPFEV-PEBGCTIMSA-N    		 CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@
    H]([C@H](O2)COP(=O)(O)O)O)O; CC(=O)NC1=N
    C(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]2O; CC(=O)NC1=NC(=O)N(C=C1)[C@@H
    ]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O;
    CC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=
    O)(O)O)O)O; O=C(NC1=NC(=O)N(C=C1)C2OC(C(
    O)C2O)COP(=O)(O)O)C    		 N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE
    46 4BW
    CHEMBL4449584
    ZINC000095626233    		 3 C20 H24 N10 O13 P2 InChI=1S/C20H24N10O13P2/c
    21-14-8-15(24-3-23-14)29(
    4-25-8)18-10(31)12-6(40-1
    8)1-38-45(36,37)43-13-7(2
    -39-44(34,35)42-12)41-19(
    11(13)32)30-5-26-9-16(30)
    27-20(22)28-17(9)33/h3-7,
    10-13,18-19,31-32H,1-2H2,
    (H,34,35)(H,36,37)(H2,21,
    23,24)(H3,22,27,28,33)/t6
    -,7-,10-,11-,12-,13-,18-,
    19-/m1/s1;
    RFCBNSCSPXMEBK-INFSMZHSSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5
    C(COP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)
    N)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](
    [C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H](CO
    P(=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(N
    C7=O)N)O)O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H
    ]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C
    @@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[C@H]3O)
    n6cnc7c(N)ncnc67; O=C7NC(=Nc1c7ncn1C6OC5
    COP(=O)(O)OC4C(OC(n2c3ncnc(N)c3nc2)C4O)C
    OP(=O)(OC5C6O)O)N; NC1=Nc2n(cnc2C(=O)N1)
    [CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH]
    (O[CH]5CO[P](O)(=O)O[CH]4[CH]3O)n6cnc7c(
    N)ncnc67    		 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one;
    3',3' cGAMP;
    c-GMP-AMP;
    c[G(3',5')pA(3',5')p]
    47 4M2
    ZINC000263620502    		 2 C37 H50 N6 O14 InChI=1S/C37H50N6O14/c1-1
    7(34(49)41-23-21(13-44)56
    -35(25(23)45)43-16-40-24-
    32(42(3)4)38-15-39-33(24)
    43)12-19-8-10-20(11-9-19)
    55-37-27(47)26(46)30(57-3
    7)22(50-5)14-53-36-28(48)
    31(52-7)29(51-6)18(2)54-3
    6/h8-12,15-16,18,21,23,25
    -29,31,35-37,44-48H,13-14
    H2,1-7H3,(H,41,49)/b17-12
    +,30-22-/t18-,21-,23-,25-
    ,26+,27+,28+,29-,31-,35-,
    36+,37+/m1/s1;
    HELPZWNRUYNCJQ-NADCVASFSA-N    		 CC1C(C(C(C(O1)OCC(=C2C(C(C(O2)Oc3ccc(cc3
    )C=C(C)C(=O)NC4C(OC(C4O)n5cnc6c5ncnc6N(C
    )C)CO)O)O)OC)O)OC)OC; CO[C@@H]1[C@@H](C)
    O[C@H](OC/C(OC)=C2/O[C@H](Oc3ccc(cc3)\C=
    C(/C)C(=O)N[C@H]4[C@@H](O)[C@@H](O[C@@H]
    4CO)n5cnc6c(ncnc56)N(C)C)[C@@H](O)[C@@H]
    2O)[C@@H](O)[C@H]1OC; CO[CH]1[CH](C)O[CH
    ](OCC(OC)=C2O[CH](Oc3ccc(cc3)C=C(C)C(=O)
    N[CH]4[CH](O)[CH](O[CH]4CO)n5cnc6c(ncnc5
    6)N(C)C)[CH](O)[CH]2O)[CH](O)[CH]1OC; C[
    C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC/C(
    =C/2\[C@H]([C@@H]([C@H](O2)Oc3ccc(cc3)/C
    =C(\C)/C(=O)N[C@@H]4[C@H](O[C@H]([C@@H]4
    O)n5cnc6c5ncnc6N(C)C)CO)O)O)/OC)O)OC)OC;
    c12ncnc(c1ncn2C6C(C(NC(C(=[C@H]c5ccc(OC
    4OC(=C(/COC3C(C(OC)C(C(O3)C)OC)O)OC)/C(O
    )C4O)cc5)C)=O)C(O6)CO)O)N(C)C    		 3'-deoxy-3'-{[(2E)-3-(4-{[(4Z)-6-O-(6-deoxy-3,4-di-O-methyl-alpha-D-mannopyranosyl)-5-O-methyl-alpha-D-threo-hex-4-enofuranosyl]oxy}phenyl)-2-methylprop-2-enoyl]amino}-N,N-dimethyladenosine;
    A201A
    48 4PQ
    CHEMBL350221
    DB02959
    ZINC000000895330    		 1 C11 H12 N2 O3 InChI=1S/C11H12N2O3/c12-9
    (11(15)16)3-6-5-13-10-2-1
    -7(14)4-8(6)10/h1-2,4-5,9
    ,13-14H,3,12H2,(H,15,16)/
    t9-/m0/s1;
    LDCYZAJDBXYCGN-VIFPVBQESA-N    		 N[CH](Cc1c[nH]c2ccc(O)cc12)C(O)=O; NC(C(
    =O)O)Cc1cnc2ccc(cc12)O; N[C@@H](Cc1c[nH]
    c2ccc(O)cc12)C(O)=O; c1cc2c(cc1O)c(c[nH]
    2)C[C@@H](C(=O)O)N; c1cc2c(cc1O)c(c[nH]2
    )CC(C(=O)O)N    		 5-hydroxy-L-tryptophan;
    Oxitriptan
    49 51B
    ZINC000019592386    		 2 C19 H22 N6 O S InChI=1S/C19H22N6OS/c1-20
    -19-21-9-13(10-22-19)11-2
    5-6-2-4-14(12-25)18-23-15
    (8-17(26)24-18)16-5-3-7-2
    7-16/h3,5,7-10,14H,2,4,6,
    11-12H2,1H3,(H,20,21,22)(
    H,23,24,26)/t14-/m0/s1;
    ZSXCVAIJFUEGJR-AWEZNQCLSA-N    		 CNc1ncc(cn1)CN1CCCC(C1)c1nc(O)cc(n1)c1cc
    cs1; CNc1ncc(cn1)CN2CCC[C@@H](C2)c3nc(cc
    (n3)O)c4cccs4; CNc1ncc(CN2CCC[CH](C2)c3n
    c(O)cc(n3)c4sccc4)cn1; CNc1ncc(cn1)CN2CC
    CC(C2)c3nc(cc(n3)O)c4cccs4; CNc1ncc(CN2C
    CC[C@@H](C2)c3nc(O)cc(n3)c4sccc4)cn1    		 (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol
    50 53D 6 C24 H34 F N5 O2 InChI=1S/C24H34FN5O2/c1-4
    -28-10-12-29(13-11-28)22-
    15-21-18(14-20(22)25)23(3
    1)19(16-30(21)17-6-7-17)2
    4(32)26-8-5-9-27(2)3/h14-
    17H,4-13H2,1-3H3,(H,26,32
    );
    SJAQLOUTDAIPJJ-UHFFFAOYSA-N    		 CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(
    =O)c3cc2F)C4CC4; CCN1CCN(CC1)c2cc3c(cc2F
    )C(=O)C(=CN3C4CC4)C(=O)NCCCN(C)C    		 1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide
    51 5AC
    CHEMBL1610
    DB06143
    ZINC000003861263    		 2 C4 H6 N4 O InChI=1S/C4H6N4O/c5-3-2(4
    (6)9)7-1-8-3/h1H,5H2,(H2,
    6,9)(H,7,8);
    DVNYTAVYBRSTGK-UHFFFAOYSA-N    		 O=C(N)c1ncnc1N; NC(=O)c1nc[nH]c1N; c1[nH
    ]c(c(n1)C(=O)N)N    		 5-amino-1H-imidazole-4-carboxamide
    52 5AZ
    CHEMBL1230389
    ZINC000012358729    		 1 C3 H4 N4 O InChI=1S/C3H4N4O/c4-2-5-1
    -6-3(8)7-2/h1H,(H3,4,5,6,
    7,8);
    MFEFTTYGMZOIKO-UHFFFAOYSA-N    		 NC1=NC=NC(=O)N1; C1=NC(=O)NC(=N1)N 6-amino-1,3,5-triazin-2(1H)-one;
    5-Azacytosine
    53 5GP
    CHEMBL283807
    DB01972
    ZINC000002159505    		 30 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    10-13-7-4(8(18)14-10)12-2
    -15(7)9-6(17)5(16)3(23-9)
    1-22-24(19,20)21/h2-3,5-6
    ,9,16-17H,1H2,(H2,19,20,2
    1)(H3,11,13,14,18)/t3-,5-
    ,6-,9-/m1/s1;
    RQFCJASXJCIDSX-UUOKFMHZSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]
    (O)(O)=O)[C@@H](O)[C@H]3O; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]3O; O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3
    O)COP(=O)(O)O; c1nc2c(n1C3C(C(C(O3)COP(=
    O)(O)O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[
    C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=
    C(NC2=O)N    		 GUANOSINE-5'-MONOPHOSPHATE
    54 5I0 3 C21 H44 N7 O13 InChI=1S/C21H41N7O13/c1-4
    -21(37,18(35)36)15(41-16-
    8(26-2)12(33)9(30)5(3-29)
    39-16)17(38-4)40-14-7(28-
    20(24)25)10(31)6(27-19(22
    )23)11(32)13(14)34/h4-18,
    26,29-37H,3H2,1-2H3,(H4,2
    2,23,27)(H4,24,25,28)/p+3
    /t4-,5-,6+,7-,8-,9-,10+,1
    1-,12-,13+,14+,15-,16-,17
    -,21+/m0/s1;
    ATLHDHNZEMANQF-UQHZJGBMSA-Q    		 CC1C(C(C(O1)OC2C(C(C(C(C2O)O)NC(=[NH2+])
    N)O)NC(=[NH2+])N)OC3C(C(C(C(O3)CO)O)O)[N
    H2+]C)(C(O)O)O; C[NH2+][CH]1[CH](O)[CH](
    O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2(
    O)C(O)O)O[CH]3[CH](O)[CH](O)[CH](NC(N)=[
    NH2+])[CH](O)[CH]3NC(N)=[NH2+]; C[NH2+][
    C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[
    C@H]2[C@@H](O[C@@H](C)[C@]2(O)C(O)O)O[C@
    H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[
    C@@H](O)[C@@H]3NC(N)=[NH2+]; C[C@H]1[C@@
    ]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([
    C@H]([C@@H]([C@H]2O)O)NC(=[NH2+])N)O)NC(
    =[NH2+])N)O[C@H]3[C@H]([C@@H]([C@H]([C@@
    H](O3)CO)O)O)[NH2+]C)(C(O)O)O    		 [(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(2~{R},3~{R},4~{R},5~{S})-2-[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2,4-bis[[azaniumylidene(azanyl)methyl]amino]-3,5,6-tris(oxidanyl)cyclohexyl]oxy-4-[bis(oxidanyl)methyl]-5-methyl-4-oxidanyl-oxolan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-methyl-azanium;
    hydrated form of streptomycin
    55 62B
    CHEMBL3291398    		 1 C28 H45 N O5 S InChI=1S/C28H45NO5S/c1-6-
    26(4)14-22(34-23(32)15-35
    -21-8-7-18(29)13-20(21)31
    )27(5)16(2)9-11-28(17(3)2
    5(26)33)12-10-19(30)24(27
    )28/h6,16-18,20-22,24-25,
    31,33H,1,7-15,29H2,2-5H3/
    t16-,17+,18-,20-,21-,22-,
    24+,25+,26-,27+,28+/m1/s1;
    KPVIXBKIJXZQJX-FCEONZPQSA-N    		 C[CH]1CC[C]23CCC(=O)[CH]2[C]1(C)[CH](C[C
    ](C)(C=C)[CH](O)[CH]3C)OC(=O)CS[CH]4CC[C
    H](N)C[CH]4O; C[C@@H]1CC[C@@]23CCC(=O)[C
    @H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](
    O)[C@@H]3C)OC(=O)CS[C@@H]4CC[C@@H](N)C[C
    @H]4O; CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)
    (C)C=C)OC(=O)CSC4CCC(CC4O)N)C; C[C@@H]1C
    C[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@
    ]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CS[C@@H]
    4CC[C@H](C[C@H]4O)N)C; C1(C(C(CC(C3(C)C2
    C(CCC12CCC3C)=O)OC(CSC4CCC(CC4O)N)=O)(C)
    \C=C)O)C    		 Lefamulin
    56 6AP
    CHEMBL388596
    ZINC000007486121    		 4 C5 H6 N6 InChI=1S/C5H6N6/c6-3-2-4(
    9-1-8-2)11-5(7)10-3/h1H,(
    H5,6,7,8,9,10,11);
    MSSXOMSJDRHRMC-UHFFFAOYSA-N    		 n1c(c2ncnc2nc1N)N; c1[nH]c2c(n1)c(nc(n2)
    N)N; Nc1nc(N)c2nc[nH]c2n1    		 9H-PURINE-2,6-DIAMINE;
    2,6-DIAMINOPURINE
    57 6EK
    ZINC000584904856    		 1 C24 H35 Cl N10 O10 InChI=1S/C24H35ClN10O10/c
    25-22-29-7-13(34-22)17(38
    )16(21(42)43)35-19(40)11(
    4-9-6-30-23(26)31-9)32-18
    (39)12(5-10(36)8-45-24(27
    )44)33-20(41)15-14(37)2-1
    -3-28-15/h6-7,10-12,14-17
    ,28,36-38H,1-5,8H2,(H2,27
    ,44)(H,29,34)(H,32,39)(H,
    33,41)(H,35,40)(H,42,43)(
    H3,26,30,31)/t10-,11-,12-
    ,14-,15-,16-,17+/m0/s1;
    UFNFLYFKIYFJJJ-PLHJXKGHSA-N    		 c1c([nH]c(n1)N)CC(C(=O)NC(C(c2cnc([nH]2)
    Cl)O)C(=O)O)NC(=O)C(CC(COC(=O)N)O)NC(=O)
    C3C(CCCN3)O; c1c([nH]c(n1)N)C[C@@H](C(=O
    )N[C@@H]([C@@H](c2cnc([nH]2)Cl)O)C(=O)O)
    NC(=O)[C@H](C[C@@H](COC(=O)N)O)NC(=O)[C@
    @H]3[C@H](CCCN3)O; NC(=O)OC[CH](O)C[CH](
    NC(=O)[CH]1NCCC[CH]1O)C(=O)N[CH](Cc2[nH]
    c(N)nc2)C(=O)N[CH]([CH](O)c3[nH]c(Cl)nc3
    )C(O)=O; NC(=O)OC[C@@H](O)C[C@H](NC(=O)[
    C@H]1NCCC[C@@H]1O)C(=O)N[C@@H](Cc2[nH]c(
    N)nc2)C(=O)N[C@@H]([C@H](O)c3[nH]c(Cl)nc
    3)C(O)=O; C(=O)(C(Cc1nc(N)nc1)NC(C(NC(C2
    NCCCC2O)=O)CC(COC(N)=O)O)=O)NC(C(O)=O)C(
    O)c3cnc(n3)Cl
    58 6GO
    CHEMBL226395
    ZINC000004770610    		 2 C6 H7 N5 O InChI=1S/C6H7N5O/c1-12-5-
    3-4(9-2-8-3)10-6(7)11-5/h
    2H,1H3,(H3,7,8,9,10,11);
    BXJHWYVXLGLDMZ-UHFFFAOYSA-N    		 COc1nc(N)nc2nc[nH]c12; COc1c2c(nc[nH]2)n
    c(n1)N; n1c(OC)c2c(nc1N)ncn2    		 6-O-methylguanine;
    6-methoxy-7H-purin-2-amine
    59 6GU
    CHEMBL226396
    ZINC000006523923    		 3 C5 H4 Cl N5 InChI=1S/C5H4ClN5/c6-3-2-
    4(9-1-8-2)11-5(7)10-3/h1H
    ,(H3,7,8,9,10,11);
    RYYIULNRIVUMTQ-UHFFFAOYSA-N    		 Clc2nc(nc1c2ncn1)N; Nc1nc(Cl)c2nc[nH]c2n
    1; c1[nH]c2c(n1)c(nc(n2)N)Cl    		 6-chloroguanine;
    6-chloro-9H-purin-2-amine
    60 6HS
    CHEMBL3245224
    ZINC000095920532    		 12 C19 H36 N4 O8 InChI=1S/C19H36N4O8/c1-19
    (27)7-28-18(13(26)16(19)2
    3-2)31-15-11(22)5-10(21)1
    4(12(15)25)30-17-9(20)4-3
    -8(6-24)29-17/h3,9-18,23-
    27H,4-7,20-22H2,1-2H3/t9-
    ,10+,11-,12+,13-,14-,15+,
    16-,17-,18-,19+/m1/s1;
    IZDCJSIPHXBXBL-YFMIWBNJSA-N    		 CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C
    (O3)CO)N)N)N)O; CN[C@@H]1[C@@H](O)[C@H](
    OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@
    H](O[C@H]3OC(=CC[C@H]3N)CO)[C@@H]2O; C[C
    @@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[
    C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@
    @H](CC=C(O3)CO)N)N)N)O; O(C2C(O)C(OC1OC(
    =CCC1N)CO)C(N)CC2N)C3OCC(O)(C(NC)C3O)C;
    CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH]
    (N)C[CH](N)[CH](O[CH]3OC(=CC[CH]3N)CO)[C
    H]2O    		 (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside;
    6'-hydroxysisomicin
    61 6IF 6 C22 H39 Cl N2 O6 S InChI=1S/C22H39ClN2O6S/c1
    -10(2)7-12-5-6-30-19-13(8
    -12)9-24-15(19)21(29)25-1
    4(11(3)23)20-17(27)16(26)
    18(28)22(31-20)32-4/h10-2
    0,22,24,26-28H,5-9H2,1-4H
    3,(H,25,29)/t11-,12-,13-,
    14+,15-,16-,17+,18+,19+,2
    0+,22+/m0/s1;
    JPCLUJPDWMBCAA-SUTQZAMLSA-N    		 C[C@@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]
    ([C@H](O1)SC)O)O)O)NC(=O)[C@@H]2[C@H]3[C
    @@H](C[C@@H](CCO3)CC(C)C)CN2)Cl; CS[CH]1
    O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)[C
    H]2NC[CH]3C[CH](CCO[CH]23)CC(C)C)[CH](C)
    Cl; CS[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H
    ]1O)[C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](C
    CO[C@@H]23)CC(C)C)[C@H](C)Cl; OC1C(O)C(O
    )C(OC1SC)C(NC(=O)C1NCC2CC(CC(C)C)CCOC21)
    C(C)Cl; CC(C)CC1CCOC2C(C1)CNC2C(=O)NC(C3
    C(C(C(C(O3)SC)O)O)O)C(C)Cl    		 methyl 7-chloro-6,7,8-trideoxy-6-{[(4S,5aS,8S,8aR)-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside
    62 6MN
    ZINC000013551955    		 2 C6 H14 N O8 P InChI=1S/C6H14NO8P/c7-3-5
    (9)4(8)2(15-6(3)10)1-14-1
    6(11,12)13/h2-6,8-10H,1,7
    H2,(H2,11,12,13)/t2-,3+,4
    -,5-,6+/m1/s1;
    XHMJOUIAFHJHBW-RXRWUWDJSA-N    		 N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]1O; C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)
    O; C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1
    )O)N)O)O)OP(=O)(O)O; N[C@@H]1[C@@H](O)O[
    C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O; O=
    P(O)(O)OCC1OC(O)C(N)C(O)C1O    		 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannopyranose;
    Mannosamine-6-phosphate;
    6-O-phosphono-alpha-D-mannosamine;
    2-amino-2-deoxy-6-O-phosphono-alpha-D-mannose;
    2-amino-2-deoxy-6-O-phosphono-D-mannose;
    2-amino-2-deoxy-6-O-phosphono-mannose
    63 6NO 1 C61 H88 Cl2 O32 InChI=1S/C61H88Cl2O32/c1-
    21(2)53(70)87-49-45-32(92
    -61(93-45)52-51(78-20-79-
    52)60(72,27(8)64)28(9)91-
    61)19-77-56(49)89-57-48(7
    6-14)39(68)44(31(83-57)18
    -73-11)88-55-40(69)47(43(
    74-12)24(5)82-55)85-34-17
    -58(10)50(26(7)81-34)94-5
    9(95-58)16-30(66)42(25(6)
    90-59)84-33-15-29(65)41(2
    3(4)80-33)86-54(71)35-22(
    3)36(62)38(67)37(63)46(35
    )75-13/h21,23-26,28-34,39
    -45,47-52,55-57,65-69,72H
    ,15-20H2,1-14H3/t23-,24-,
    25-,26-,28-,29-,30-,31-,3
    2+,33+,34+,39+,40-,41-,42
    -,43+,44-,45-,47-,48+,49-
    ,50-,51-,52-,55+,56+,57+,
    58-,59-,60+,61-/m1/s1;
    XIRGHRXBGGPPKY-GMJOKQQKSA-N    		 Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)OC2C(OC(CC2
    O)OC3C(OC4(CC3O)OC5C(OC(CC5(O4)C)OC6C(C(
    OC(C6OC)C)OC7C(OC(C(C7O)OC)OC8C(C9C(CO8)
    OC1(O9)C2C(C(C(O1)C)(C(=O)C)O)OCO2)OC(=O
    )C(C)C)COC)O)C)C)C; COC[C@H]1O[C@@H](O[C
    @@H]2OC[C@@H]3O[C@@]4(O[C@H](C)[C@](O)([
    C@@H]5OCO[C@@H]45)C(C)=O)O[C@H]3[C@H]2OC
    (=O)C(C)C)[C@@H](OC)[C@@H](O)[C@@H]1O[C@
    @H]6O[C@H](C)[C@H](OC)[C@H](O[C@H]7C[C@@
    ]8(C)O[C@@]9(C[C@@H](O)[C@H](O[C@H]%10C[
    C@@H](O)[C@H](OC(=O)c%11c(C)c(Cl)c(O)c(C
    l)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@@
    H]8[C@@H](C)O7)[C@H]6O; c1(c(c(c(c(c1Cl)
    OC)C(=O)OC%11C(CC(OC%10C(CC3(OC2(CC(OC(C
    2O3)C)OC4C(C(OC(C4OC)C)OC9C(C(C(OC6C(OC(
    C(C)C)=O)C5OC7(OC5CO6)OC(C(C8C7OCO8)(O)C
    (=O)C)C)OC9COC)OC)O)O)C)OC%10C)O)OC%11C)
    O)C)Cl)O; Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)O
    [C@@H]2[C@H](O[C@H](C[C@H]2O)O[C@@H]3[C@
    H](O[C@]4(C[C@H]3O)O[C@@H]5[C@H](O[C@H](
    C[C@]5(O4)C)O[C@@H]6[C@H]([C@@H](O[C@@H]
    ([C@@H]6OC)C)O[C@@H]7[C@H](O[C@H]([C@H](
    [C@H]7O)OC)O[C@H]8[C@@H]([C@H]9[C@H](CO8
    )O[C@@]1(O9)[C@H]2[C@H]([C@@]([C@H](O1)C
    )(C(=O)C)O)OCO2)OC(=O)C(C)C)COC)O)C)C)C;
    COC[CH]1O[CH](O[CH]2OC[CH]3O[C]4(O[CH](
    C)[C](O)([CH]5OCO[CH]45)C(C)=O)O[CH]3[CH
    ]2OC(=O)C(C)C)[CH](OC)[CH](O)[CH]1O[CH]6
    O[CH](C)[CH](OC)[CH](O[CH]7C[C]8(C)O[C]9
    (C[CH](O)[CH](O[CH]%10C[CH](O)[CH](OC(=O
    )c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[CH](C)O%1
    0)[CH](C)O9)O[CH]8[CH](C)O7)[CH]6O    		 Avilamycin
    64 6O1 2 C70 H97 Cl2 N O38 InChI=1S/C70H97Cl2NO38/c1
    -24-15-31(74)16-32(75)40(
    24)61(82)100-36-22-94-70(
    60-53(36)92-23-93-60)108-
    37-21-91-63(46(79)52(37)1
    09-70)106-65-56(89-13)45(
    78)51(35(101-65)20-86-10)
    104-64-47(80)55(50(87-11)
    27(4)97-64)105-66-57(81)6
    8(9)59(30(7)98-66)110-69(
    111-68)18-33(76)48(28(5)1
    07-69)102-38-17-34(99-39-
    19-67(8,73(84)85)58(90-14
    )29(6)96-39)49(26(3)95-38
    )103-62(83)41-25(2)42(71)
    44(77)43(72)54(41)88-12/h
    15-16,26-30,33-39,45-53,5
    5-60,63-66,74-81H,17-23H2
    ,1-14H3/t26-,27-,28-,29?,
    30-,33-,34-,35-,36-,37+,3
    8+,39-,45+,46-,47-,48-,49
    -,50+,51-,52-,53+,55-,56+
    ,57-,58?,59-,60-,63+,64+,
    65+,66+,67-,68-,69-,70-/m
    1/s1;
    UPADRKHAIMTUCC-PPTKMMIPSA-N    		 COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]
    4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]6
    OCO[C@@H]46)O[C@H]3[C@H]2O)[C@@H](OC)[C@
    @H](O)[C@@H]1O[C@@H]7O[C@H](C)[C@H](OC)[
    C@H](O[C@@H]8O[C@H](C)[C@H]9O[C@]%10(C[C
    @@H](O)[C@H](O[C@H]%11C[C@@H](O[C@@H]%12
    C[C@](C)([C@H](OC)[C@H](C)O%12)[N+]([O-]
    )=O)[C@H](OC(=O)c%13c(C)c(Cl)c(O)c(Cl)c%
    13OC)[C@@H](C)O%11)[C@@H](C)O%10)O[C@]9(
    C)[C@@H]8O)[C@H]7O; Cc1cc(cc(c1C(=O)O[C@
    @H]2CO[C@]3([C@H]4[C@H]2OCO4)O[C@H]5CO[C
    @H]([C@@H]([C@@H]5O3)O)O[C@H]6[C@H]([C@H
    ]([C@@H]([C@H](O6)COC)O[C@H]7[C@@H]([C@H
    ]([C@H]([C@H](O7)C)OC)O[C@H]8[C@H]([C@@]
    9([C@@H]([C@H](O8)C)O[C@@]1(O9)C[C@H]([C
    @@H]([C@H](O1)C)O[C@H]1C[C@H]([C@@H]([C@
    H](O1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)O
    [C@@H]1C[C@@](C(C(O1)C)OC)(C)[N+](=O)[O-
    ])O)C)O)O)O)OC)O)O; COC[CH]1O[CH](O[CH]2
    OC[CH]3O[C]4(OC[CH](OC(=O)c5c(C)cc(O)cc5
    O)[CH]6OCO[CH]46)O[CH]3[CH]2O)[CH](OC)[C
    H](O)[CH]1O[CH]7O[CH](C)[CH](OC)[CH](O[C
    H]8O[CH](C)[CH]9O[C]%10(C[CH](O)[CH](O[C
    H]%11C[CH](O[CH]%12C[C](C)([CH](OC)[CH](
    C)O%12)[N+]([O-])=O)[CH](OC(=O)c%13c(C)c
    (Cl)c(O)c(Cl)c%13OC)[CH](C)O%11)[CH](C)O
    %10)O[C]9(C)[CH]8O)[CH]7O; Cc1cc(cc(c1C(
    =O)OC2COC3(C4C2OCO4)OC5COC(C(C5O3)O)OC6C
    (C(C(C(O6)COC)OC7C(C(C(C(O7)C)OC)OC8C(C9
    (C(C(O8)C)OC1(O9)CC(C(C(O1)C)OC1CC(C(C(O
    1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)OC1CC
    (C(C(O1)C)OC)(C)[N+](=O)[O-])O)C)O)O)O)O
    C)O)O; C1(OC(CC(C1OC(c2c(c(c(O)c(c2C)Cl)
    Cl)OC)=O)OC3OC(C(C(C3)(C)[N+]([O-])=O)OC
    )C)OC%13C(CC%12(OC%11(C(C(OC4C(C(OC(C4OC
    )C)OC5C(C(C(OC5COC)OC7C(C6OC8(OC6CO7)OCC
    (C9C8OCO9)OC(=O)c%10c(cc(cc%10O)O)C)O)OC
    )O)O)OC(C%11O%12)C)O)C)OC%13C)O)C    		 Evernimicin
    65 6UQ 2 C61 H90 Cl2 O32 InChI=1S/C61H90Cl2O32/c1-
    21(2)53(70)87-49-45-32(92
    -61(93-45)52-51(78-20-79-
    52)60(72,27(8)64)28(9)91-
    61)19-77-56(49)89-57-48(7
    6-14)39(68)44(31(83-57)18
    -73-11)88-55-40(69)47(43(
    74-12)24(5)82-55)85-34-17
    -58(10)50(26(7)81-34)94-5
    9(95-58)16-30(66)42(25(6)
    90-59)84-33-15-29(65)41(2
    3(4)80-33)86-54(71)35-22(
    3)36(62)38(67)37(63)46(35
    )75-13/h21,23-34,39-45,47
    -52,55-57,64-69,72H,15-20
    H2,1-14H3/t23-,24-,25-,26
    -,27+,28-,29-,30-,31-,32+
    ,33+,34+,39+,40-,41-,42-,
    43+,44-,45-,47-,48+,49-,5
    0-,51-,52-,55+,56+,57+,58
    -,59-,60-,61-/m1/s1;
    AEIFATUAVHHRBC-JOYRSTEWSA-N    		 COC[CH]1O[CH](O[CH]2OC[CH]3O[C]4(O[CH](C
    )[C](O)([CH](C)O)[CH]5OCO[CH]45)O[CH]3[C
    H]2OC(=O)C(C)C)[CH](OC)[CH](O)[CH]1O[CH]
    6O[CH](C)[CH](OC)[CH](O[CH]7C[C]8(C)O[C]
    9(C[CH](O)[CH](O[CH]%10C[CH](O)[CH](OC(=
    O)c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[CH](C)O%
    10)[CH](C)O9)O[CH]8[CH](C)O7)[CH]6O; Cc1
    c(c(c(c(c1Cl)O)Cl)OC)C(=O)O[C@@H]2[C@H](
    O[C@H](C[C@H]2O)O[C@@H]3[C@H](O[C@]4(C[C
    @H]3O)O[C@@H]5[C@H](O[C@H](C[C@]5(O4)C)O
    [C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6OC)C)
    O[C@@H]7[C@H](O[C@H]([C@H]([C@H]7O)OC)O[
    C@H]8[C@@H]([C@H]9[C@H](CO8)O[C@@]1(O9)[
    C@H]2[C@H]([C@]([C@H](O1)C)([C@H](C)O)O)
    OCO2)OC(=O)C(C)C)COC)O)C)C)C; COC[C@H]1O
    [C@@H](O[C@@H]2OC[C@@H]3O[C@@]4(O[C@H](C
    )[C@](O)([C@H](C)O)[C@@H]5OCO[C@@H]45)O[
    C@H]3[C@H]2OC(=O)C(C)C)[C@@H](OC)[C@@H](
    O)[C@@H]1O[C@@H]6O[C@H](C)[C@H](OC)[C@H]
    (O[C@H]7C[C@@]8(C)O[C@@]9(C[C@@H](O)[C@H
    ](O[C@H]%10C[C@@H](O)[C@H](OC(=O)c%11c(C
    )c(Cl)c(O)c(Cl)c%11OC)[C@@H](C)O%10)[C@@
    H](C)O9)O[C@@H]8[C@@H](C)O7)[C@H]6O; Cc1
    c(c(c(c(c1Cl)O)Cl)OC)C(=O)OC2C(OC(CC2O)O
    C3C(OC4(CC3O)OC5C(OC(CC5(O4)C)OC6C(C(OC(
    C6OC)C)OC7C(OC(C(C7O)OC)OC8C(C9C(CO8)OC1
    (O9)C2C(C(C(O1)C)(C(C)O)O)OCO2)OC(=O)C(C
    )C)COC)O)C)C)C; C%11(OC(c1c(c(c(c(c1C)Cl
    )O)Cl)OC)=O)C(OC(OC%10C(CC9(OC8C(OC(OC7C
    (C(OC6C(C(C(OC5C(C4OC3(C2OCOC2C(C(C)O)(C
    (O3)C)O)OC4CO5)OC(C(C)C)=O)OC6COC)OC)O)O
    C(C7OC)C)O)CC8(O9)C)C)OC%10C)O)CC%11O)C    		 (2R,3S,4R,6S)-4-hydroxy-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7aR)-4'-hydroxy-6-{[(2S,3R,4R,5S,6R)-3-hydroxy-2-{[(2R,3S,4S,5S,6S)-4-hydroxy-6-({(2R,3aS,3a'R,6S,6'R,7R,7'R,7aR,7a'R)-7'-hydroxy-7'-[(1S)-1-hydroxyethyl]-6'-methyl-7-[(2-methylpropanoyl)oxy]octahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}oxy)-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-5-methoxy-6-methyltetrahydro-2H-pyran-4-yl]oxy}-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name);
    Avilamycin C
    66 6YG
    ZINC000019572124    		 2 C19 H21 N5 O2 S InChI=1S/C19H21N5O2S/c1-2
    6-19-20-9-13(10-21-19)11-
    24-6-2-4-14(12-24)18-22-1
    5(8-17(25)23-18)16-5-3-7-
    27-16/h3,5,7-10,14H,2,4,6
    ,11-12H2,1H3,(H,22,23,25)
    /t14-/m0/s1;
    NVEPPHORIAFPBH-AWEZNQCLSA-N    		 COc1ncc(CN2CCC[C@@H](C2)c3nc(O)cc(n3)c4s
    ccc4)cn1; COc1ncc(cn1)CN2CCCC(C2)c3nc(cc
    (n3)O)c4cccs4; COc1ncc(cn1)CN1CCCC(C1)c1
    nc(O)cc(n1)c1cccs1; COc1ncc(CN2CCC[CH](C
    2)c3nc(O)cc(n3)c4sccc4)cn1; COc1ncc(cn1)
    CN2CCC[C@@H](C2)c3nc(cc(n3)O)c4cccs4    		 (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol
    67 747 9 C12 H9 F2 N3 O3 InChI=1S/C12H9F2N3O3/c1-1
    7-10(5-15-20)16-9(12(17)1
    9)4-6-2-7(13)11(18)8(14)3
    -6/h2-5,18,20H,1H3/b9-4-,
    15-5+;
    MZFHSQVSFUWKDU-TUUOAFJKSA-N    		 CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=
    N/O; CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C
    =NO; CN1C(=O)C(=Cc2cc(F)c(O)c(F)c2)N=C1C
    =NO; CN1C(=O)\C(=C\c2cc(F)c(O)c(F)c2)N=C
    1\C=N\O; Fc2cc([C@H]=C1C(=O)N(C(=N1)\C=N
    \O)C)cc(c2O)F    		 (5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
    68 74G 2 C38 H51 N6 O6 S2 InChI=1S/C38H50N6O6S2/c1-
    43-17-14-27(28-8-2-3-9-30
    (28)43)24-36-44(31-10-4-5
    -11-32(31)52-36)25-35(46)
    40-16-19-49-21-23-50-22-2
    0-48-18-15-39-34(45)13-7-
    6-12-33-37-29(26-51-33)41
    -38(47)42-37/h2-5,8-11,14
    ,17,29,33,36-37H,6-7,12-1
    3,15-16,18-26H2,1H3,(H3-,
    39,40,41,42,45,46,47)/p+1
    /t29-,33-,36-,37-/m0/s1;
    BXBHTLUUPXOIJA-SDUHKGLLSA-O    		 C[n+]1ccc(c2c1cccc2)C[C@H]3N(c4ccccc4S3)
    CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]5[C@@H]
    6[C@H](CS5)NC(=O)N6; C[n+]1ccc(C[C@@H]2S
    c3ccccc3N2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C
    @@H]4SC[C@@H]5NC(=O)N[C@H]45)c6ccccc16;
    C12NC(NC1C(SC2)CCCCC(NCCOCCOCCOCCNC(=O)C
    N3C(Sc4c3cccc4)Cc5cc[n+](C)c6c5cccc6)=O)
    =O; C[n+]1ccc(c2c1cccc2)CC3N(c4ccccc4S3)
    CC(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC
    (=O)N6; C[n+]1ccc(C[CH]2Sc3ccccc3N2CC(=O
    )NCCOCCOCCOCCNC(=O)CCCC[CH]4SC[CH]5NC(=O
    )N[CH]45)c6ccccc16    		 4-{[(2S)-3-{2,16-dioxo-20-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2,3-dihydro-1,3-benzothiazol-2-yl]methyl}-1-methylquinolin-1-ium
    69 773
    CHEMBL133924
    ZINC000009574816    		 1 C42 H59 N3 O10 InChI=1S/C42H59N3O10/c1-1
    1-32-42(8)36(44-40(50)55-
    42)25(4)33(46)23(2)21-41(
    7,51-18-14-15-28-20-29-16
    -12-13-17-30(29)43-22-28)
    37(26(5)34(47)27(6)38(49)
    53-32)54-39-35(48)31(45(9
    )10)19-24(3)52-39/h12-17,
    20,22-27,31-32,35-37,39,4
    8H,11,18-19,21H2,1-10H3,(
    H,44,50)/b15-14+/t23-,24-
    ,25+,26+,27-,31+,32-,35-,
    36-,37-,39+,41-,42-/m1/s1;
    PENDGIOBPJLVBT-ONLVEXIXSA-N    		 CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H]
    (C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)
    C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)
    C)O)(C)OC\C=C\c4cc5ccccc5nc4)C)C)NC(=O)O
    2)C; CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=
    O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC=C
    c4cc5ccccc5nc4)C)C)NC(=O)O2)C; CC[C@H]1O
    C(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]
    2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)
    (C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@
    ]13C)OC\C=C\c4cnc5ccccc5c4; O=C4C(C(OC1O
    C(CC(N(C)C)C1O)C)C(OC\C=C\c2cc3ccccc3nc2
    )(C)CC(C(=O)C(C)C5NC(=O)OC5(C)C(OC(=O)C4
    C)CC)C)C; CC[CH]1OC(=O)[CH](C)C(=O)[CH](
    C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)
    [C](C)(C[CH](C)C(=O)[CH](C)[CH]3NC(=O)O[
    C]13C)OCC=Cc4cnc5ccccc5c4    		 CETHROMYCIN;
    ABT-773
    70 7AL
    CHEMBL514096
    ZINC000005762419    		 2 C20 H30 Cl N O4 InChI=1S/C20H30ClNO4/c1-1
    0-13(6-15(24)12-5-17(25)2
    2-18(12)26)20(4)9-11(21)8
    -19(2,3)16(20)7-14(10)23/
    h11-16,23-24H,1,5-9H2,2-4
    H3,(H,22,25,26)/t11-,12+,
    13-,14-,15-,16-,20+/m0/s1;
    LCBZIVZSFYGPBC-LWHFJPTFSA-N    		 CC1(CC(CC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O)
    O)O)C)Cl)C; C[C@]12C[C@H](CC([C@@H]1C[C@
    @H](C(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=
    O)O)O)(C)C)Cl; OC(CC2C1(C(C(C)(C)CC(C1)C
    l)CC(O)\C2=C)C)C3CC(NC3=O)=O; CC1(C)C[CH
    ](Cl)C[C]2(C)[CH](C[CH](O)[CH]3CC(=O)NC3
    =O)C(=C)[CH](O)C[CH]12; CC1(C)C[C@H](Cl)
    C[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)NC3
    =O)C(=C)[C@@H](O)C[C@@H]12    		 Chlorolissoclimide
    71 7DG
    CHEMBL219544
    DB02245
    ZINC000018187616    		 3 C6 H6 N4 O InChI=1S/C6H6N4O/c7-6-9-4
    -3(1-2-8-4)5(11)10-6/h2H,
    1H2,(H3,7,9,10,11);
    LOSIULRWFAEMFL-UHFFFAOYSA-N    		 C1C=NC2=C1C(=O)NC(=N2)N; O=C2C1=C(N=CC1)
    N=C(N2)N; NC1=NC2=C(CC=N2)C(=O)N1    		 7-DEAZAGUANINE
    72 7MB
    CHEMBL1096256    		 2 C12 H13 Br N4 O3 InChI=1S/C12H13BrN4O3/c1-
    16-11(19)15-9-8-6(4-12(9,
    16)20)17-5(10(18)14-8)2-3
    -7(17)13/h2-3,6,8-9,20H,4
    H2,1H3,(H,14,18)(H,15,19)
    /t6-,8-,9+,12+/m1/s1;
    MPASKXAEPUAMBS-WJOUQXRDSA-N    		 CN1C(=O)NC2C1(CC3C2NC(=O)c4n3c(cc4)Br)O;
    CN1C(=O)N[C@@H]2[C@]1(C[C@@H]3[C@H]2NC(
    =O)c4n3c(cc4)Br)O; CN1C(=O)N[CH]2[CH]3NC
    (=O)c4ccc(Br)n4[CH]3C[C]12O; CN1C(=O)N[C
    @H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@
    ]12O    		 Agelastatin A
    73 80P 9 C28 H32 F3 N3 O7 InChI=1S/C28H32F3N3O7/c1-
    3-34(4-2)21-14-9-11-8-13-
    18(16(35)10-12(15-6-5-7-3
    3-15)20(13)28(29,30)31)22
    (36)17(11)24(38)27(14,41)
    25(39)19(23(21)37)26(32)4
    0/h10-11,14-15,21,33,35,3
    7-38,41H,3-9H2,1-2H3,(H2,
    32,40)/t11-,14-,15-,21-,2
    7-/m0/s1;
    IDWTZCZXXFOLNV-DOYYSQEVSA-N    		 CCN(CC)C1C2CC3Cc4c(c(cc(c4C(F)(F)F)C5CCC
    N5)O)C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O
    ; CCN(CC)[CH]1[CH]2C[CH]3Cc4c(c(O)cc([CH
    ]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[C]2(O)C(
    =O)C(=C1O)C(N)=O; CCN(CC)[C@H]1[C@@H]2C[
    C@@H]3Cc4c(c(cc(c4C(F)(F)F)[C@@H]5CCCN5)
    O)C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)
    O; CCN(CC)[C@H]1[C@@H]2C[C@@H]3Cc4c(c(O)
    cc([C@@H]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[
    C@]2(O)C(=O)C(=C1O)C(N)=O; NC(=O)C=1C(=O
    )C2(O)C(O)=C3C(=O)c4c(CC3CC2C(N(CC)CC)C=
    1O)c(c(cc4O)C1CCCN1)C(F)(F)F    		 (4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide;
    TP-6076
    74 84D
    CHEMBL560976
    DB13270
    ZINC000008214383    		 40 C18 H37 N5 O8 InChI=1S/C18H37N5O8/c19-4
    -6-1-2-7(20)17(28-6)30-15
    -8(21)3-9(22)16(14(15)27)
    31-18-13(26)11(23)12(25)1
    0(5-24)29-18/h6-18,24-27H
    ,1-5,19-23H2/t6-,7+,8-,9+
    ,10+,11-,12+,13+,14-,15+,
    16-,17+,18+/m0/s1;
    JJCQSGDBDPYCEO-XVZSLQNASA-N    		 NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]2[C@
    @H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[
    C@@H](O)[C@H](N)[C@H]3O)[C@H]2O; C1CC(C(
    OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N
    )O)N)N)N; NC[CH]1CC[CH](N)[CH](O1)O[CH]2
    [CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](
    O)[CH](N)[CH]3O)[CH]2O; C1C[C@H]([C@H](O
    [C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C
    @H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](
    O3)CO)O)N)O)N)N)N; C3C(N)C(OC2C(N)CC(C(O
    C1OC(C(O)C(C1O)N)CO)C2O)N)OC(C3)CN    		 Dibekacin;
    (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside
    75 84G
    CHEMBL426926
    DB06696
    ZINC000009575047    		 38 C22 H44 N6 O10 InChI=1S/C22H44N6O10/c23-
    4-3-12(30)20(34)28-11-5-1
    0(26)18(37-21-9(25)2-1-8(
    6-24)35-21)17(33)19(11)38
    -22-16(32)14(27)15(31)13(
    7-29)36-22/h8-19,21-22,29
    -33H,1-7,23-27H2,(H,28,34
    )/t8-,9+,10-,11+,12-,13+,
    14-,15+,16+,17-,18+,19-,2
    1+,22+/m0/s1;
    MKKYBZZTJQGVCD-XTCKQBCOSA-N    		 C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3
    )CO)O)N)O)NC(=O)C(CCN)O)N)N; C1C[C@H]([C
    @H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@
    H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([
    C@H](O3)CO)O)N)O)NC(=O)[C@H](CCN)O)N)N;
    C(CN)C(C(=O)NC3C(OC1OC(C(C(C1O)N)O)CO)C(
    O)C(OC2OC(CCC2N)CN)C(C3)N)O; NCC[C@H](O)
    C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@
    H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C
    @H](CO)[C@@H](O)[C@H](N)[C@H]3O; NCC[CH]
    (O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](C
    N)CC[CH]2N)[CH](O)[CH]1O[CH]3O[CH](CO)[C
    H](O)[CH](N)[CH]3O    		 Arbekacin;
    (2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide
    76 86P
    CHEMBL448348    		 4 C20 H28 N10 O21 P4 InChI=1S/C20H28N10O21P4/c
    21-19-25-13-7(15(35)27-19
    )23-3-29(13)17-11(33)9(31
    )5(47-17)1-45-52(37,38)49
    -54(41,42)51-55(43,44)50-
    53(39,40)46-2-6-10(32)12(
    34)18(48-6)30-4-24-8-14(3
    0)26-20(22)28-16(8)36/h3-
    6,9-12,17-18,31-34H,1-2H2
    ,(H,37,38)(H,39,40)(H,41,
    42)(H,43,44)(H3,21,25,27,
    35)(H3,22,26,28,36)/t5-,6
    -,9-,10-,11-,12-,17-,18-/
    m1/s1;
    OLGWXCQXRSSQPO-MHARETSRSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]
    (O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)
    OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(
    =O)NC(=Nc56)N)[C@@H](O)[C@H]3O; c1nc2c(n
    1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)
    OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H
    ]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)
    O)O)O)N=C(NC2=O)N; c1nc2c(n1C3C(C(C(O3)C
    OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4
    C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N=C
    (NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH
    ](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P]
    (O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6
    C(=O)NC(=Nc56)N)[CH](O)[CH]3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate
    77 86S
    ZINC000085552169    		 2 C20 H26 N10 O15 P2 InChI=1S/C20H26N10O15P2/c
    21-19-25-13-7(15(35)27-19
    )23-3-29(13)17-11(33)9(31
    )5(43-17)1-41-46(37,38)45
    -47(39,40)42-2-6-10(32)12
    (34)18(44-6)30-4-24-8-14(
    30)26-20(22)28-16(8)36/h3
    -6,9-12,17-18,31-34H,1-2H
    2,(H,37,38)(H,39,40)(H3,2
    1,25,27,35)(H3,22,26,28,3
    6)/t5-,6-,9-,10-,11-,12-,
    17-,18-/m1/s1;
    LFEYGVXBDRXHGF-MHARETSRSA-N    		 P(OP(O)(OCC1C(O)C(O)C(O1)n2cnc3c2N=C(NC3
    =O)N)=O)(O)(=O)OCC6OC(n5c4N=C(NC(=O)c4nc
    5)N)C(C6O)O; c1nc2c(n1[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[
    C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N
    )O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)
    N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)
    OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(
    =O)NC(=Nc56)N)[C@@H](O)[C@H]3O; c1nc2c(n
    1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C
    (O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N=C(NC2=
    O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[
    P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)
    [CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH]
    3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    78 8AN
    ZINC000004097312    		 12 C10 H15 N6 O6 P InChI=1S/C10H15N6O6P/c11-
    5-4(1-21-23(18,19)20)22-1
    0(7(5)17)16-3-15-6-8(12)1
    3-2-14-9(6)16/h2-5,7,10,1
    7H,1,11H2,(H2,12,13,14)(H
    2,18,19,20)/t4-,5-,7-,10-
    /m1/s1;
    WIVGZDLLXCRANL-QYYRPYCUSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3N
    ; N[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)
    n2cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)O)N)O)N; N[C@H]1[C@@H](
    O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N
    )ncnc23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](
    [C@@H]([C@H](O3)COP(=O)(O)O)N)O)N    		 3'-amino-3'-deoxyadenosine 5'-(dihydrogen phosphate)
    79 8OS
    ZINC000584905502    		 12 C14 H18 N7 O7 P InChI=1S/C14H18N7O7P/c1-5
    -12(17-3-16-5)29(25,26)27
    -2-6-8(22)9(23)13(28-6)21
    -4-18-7-10(21)19-14(15)20
    -11(7)24/h3-4,6,8-9,13,22
    -23H,2H2,1H3,(H,16,17)(H,
    25,26)(H3,15,19,20,24)/t6
    -,8-,9-,13-/m1/s1;
    MUFMHNGPMISZRD-HTVVRFAVSA-N    		 Cc1nc[nH]c1[P](O)(=O)OC[C@H]2O[C@H]([C@H
    ](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N; Cc1c
    ([nH]cn1)P(=O)(O)OC[C@@H]2[C@H]([C@H]([C
    @@H](O2)n3cnc4c3N=C(NC4=O)N)O)O; Cc1nc[n
    H]c1[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O
    )n3cnc4C(=O)NC(=Nc34)N; Cc1c([nH]cn1)P(=
    O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)
    O; O=C1NC(N)=Nc2c1ncn2C3OC(C(C3O)O)COP(c
    4ncnc4C)(O)=O    		 5'-O-[(S)-hydroxy(4-methyl-1H-imidazol-5-yl)phosphoryl]guanosine
    80 8UZ
    CHEMBL2333426
    ZINC000095588301    		 45 C18 H37 N5 O10 InChI=1S/C18H37N5O10/c19-
    2-6-12(27)13(28)9(23)17(3
    0-6)32-15-5(21)1-4(20)10(
    25)16(15)33-18-14(29)8(22
    )11(26)7(3-24)31-18/h4-18
    ,24-29H,1-3,19-23H2/t4-,5
    +,6-,7-,8+,9-,10+,11-,12-
    ,13-,14-,15-,16-,17-,18+/
    m1/s1;
    NFBWMUNZOXWDAP-BXZIPUBNSA-N    		 C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3
    C(C(C(C(O3)CO)O)N)O)O)N; C1[C@H]([C@@H](
    [C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H
    ]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]
    ([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)N; NC[
    C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[
    C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)
    [C@H](N)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1
    O; NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH
    ](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](N)[C
    H]3O)[CH](N)[CH](O)[CH]1O    		 TC007
    81 917 1 C15 H15 N3 O3 S InChI=1S/C15H15N3O3S/c1-1
    0(19)17-6-13-8-18(15(20)2
    1-13)12-4-2-11(3-5-12)14-
    7-16-9-22-14/h2-5,7,9,13H
    ,6,8H2,1H3,(H,17,19)/t13-
    /m0/s1;
    WTZZWIUUAPRUHM-ZDUSSCGKSA-N    		 CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(cc2)c3scnc
    3; CC(=O)NCC1CN(C(=O)O1)c2ccc(cc2)c3cncs
    3; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)c3
    cncs3; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc
    2)c3scnc3; c2cc(c1cncs1)ccc2N3CC(CNC(C)=
    O)OC3=O    		 N-({(5S)-2-oxo-3-[4-(1,3-thiazol-5-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)acetamide;
    Llinezolid-114
    82 95H 1 C16 H22 N2 O8 S InChI=1S/C16H22N2O8S/c1-7
    (19)10(14-12(21)11(20)13(
    22)16(26-14)27-2)17-15(23
    )8-3-5-9(6-4-8)18(24)25/h
    3-7,10-14,16,19-22H,1-2H3
    ,(H,17,23)/t7-,10-,11+,12
    -,13-,14-,16-/m1/s1;
    KAMQPAUJKUPLQE-CVTPPLIDSA-N    		 CC(C(C1C(C(C(C(O1)SC)O)O)O)NC(=O)c2ccc(c
    c2)[N+](=O)[O-])O; C[C@H]([C@H]([C@@H]1[
    C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC(
    =O)c2ccc(cc2)[N+](=O)[O-])O; CS[CH]1O[CH
    ]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)c2ccc(
    cc2)[N+]([O-])=O)[CH](C)O; CS[C@H]1O[C@@
    H]([C@H](O)[C@H](O)[C@H]1O)[C@H](NC(=O)c
    2ccc(cc2)[N+]([O-])=O)[C@@H](C)O    		 ~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy l]-4-nitro-benzamide;
    RB02
    83 96T 1 C29 H37 N2 O2 InChI=1S/C29H37N2O2/c1-28
    (2)22-12-5-7-14-24(22)30(
    18-10-20-32)26(28)16-9-17
    -27-29(3,4)23-13-6-8-15-2
    5(23)31(27)19-11-21-33/h5
    -9,12-17,32-33H,10-11,18-
    21H2,1-4H3/q+1;
    RABDLLNSNYDNIC-UHFFFAOYSA-N    		 CC1(c2ccccc2[N+](=C1C=CC=C3C(c4ccccc4N3C
    CCO)(C)C)CCCO)C; CC1(C)C(=CC=CC2=[N+](CC
    CO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14; CC1(
    c2ccccc2[N+](=C1/C=C/C=C\3/C(c4ccccc4N3C
    CCO)(C)C)CCCO)C; CC1(C)/C(=C/C=C/C2=[N+]
    (CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14    		 3-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol
    84 97C 2 C13 H26 O4 InChI=1S/C13H26O4/c1-3-5-
    8-13(15)17-11-10-16-9-6-7
    -12(14)4-2/h12,14H,3-11H2
    ,1-2H3/t12-/m1/s1;
    YLPZLGOYSCHQFQ-GFCCVEGCSA-N    		 CCCCC(=O)OCCOCCC[C@@H](CC)O; CCCCC(=O)OC
    COCCC[C@H](O)CC; O=C(OCCOCCCC(O)CC)CCCC;
    CCCCC(=O)OCCOCCCC(CC)O; CCCCC(=O)OCCOCC
    C[CH](O)CC    		 2-{[(4R)-4-hydroxyhexyl]oxy}ethyl pentanoate
    85 A
    CHEMBL752
    DB00131
    ZINC000003860156    		 65 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(17)6(16)4(22-10)1-2
    1-23(18,19)20/h2-4,6-7,10
    ,16-17H,1H2,(H2,11,12,13)
    (H2,18,19,20)/t4-,6-,7-,1
    0-/m1/s1;
    UDMBCSSLTHHNCD-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O; c1
    nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)COP(=O)(O)O)O)O)N; O=P(O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N    		 ADENOSINE-5'-MONOPHOSPHATE
    86 A1A1L 2 C26 H43 F N2 O6 S InChI=1S/C26H43FN2O6S/c1-
    13(2)9-15-7-8-34-23-16(10
    -15)11-28-19(23)25(33)29-
    18-14(3)5-4-6-17(27)12-36
    -26-22(32)20(30)21(31)24(
    18)35-26/h4-5,13-24,26,28
    ,30-32H,6-12H2,1-3H3,(H,2
    9,33)/b5-4-/t14-,15+,16+,
    17-,18-,19+,20+,21-,22-,2
    3-,24-,26-/m1/s1;
    GLEYKIFUQKWPHN-JPYIKDSJSA-N    		 CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH
    ]3[CH](C)C=CC[CH](F)CS[CH]4O[CH]3[CH](O)
    [CH](O)[CH]4O)C1; CC(C)CC1CC2CNC(C2OCC1)
    C(=O)NC1C2OC(SCC(F)CC=CC1C)C(O)C(O)C2O;
    CC1C=CCC(CSC2C(C(C(C(C1NC(=O)C3C4C(CC(CC
    O4)CC(C)C)CN3)O2)O)O)O)F; C[C@@H]1/C=C\C
    [C@H](CS[C@@H]2[C@@H]([C@H]([C@H]([C@@H]
    ([C@@H]1NC(=O)[C@@H]3[C@H]4[C@@H](C[C@@H
    ](CCO4)CC(C)C)CN3)O2)O)O)O)F; CC(C)C[C@@
    H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]
    3[C@H](C)\C=C/C[C@@H](F)CS[C@H]4O[C@H]3[
    C@H](O)[C@H](O)[C@H]4O)C1    		 (4S,5aS,8S,8aR)-N-[(1R,4R,6Z,8R,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
    87 A1AE0 2 C53 H76 N4 O15 InChI=1S/C53H76N4O15/c1-1
    3-40-53(8)46(71-51(64)72-
    53)31(4)41(55-66-12)29(2)
    27-52(7,65-11)45(70-49-43
    (59)39(56(9)10)25-30(3)67
    -49)32(5)44(33(6)48(62)68
    -40)69-50(63)54-24-18-16-
    14-15-17-19-34-20-23-36-3
    8(26-34)57(35-21-22-35)28
    -37(42(36)58)47(60)61/h20
    ,23,26,28-33,35,39-40,43-
    46,49,59H,13-16,18,21-22,
    24-25,27H2,1-12H3,(H,54,6
    3)(H,60,61)/b55-41+/t29-,
    30-,31+,32+,33-,39+,40-,4
    3-,44+,45-,46-,49+,52-,53
    -/m1/s1;
    TYNGZJWSKWCGOH-NPZJNIBRSA-N    		 CC[C@@H]1[C@@]2([C@@H]([C@H](/C(=N/OC)/[
    C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C
    (=O)O1)C)OC(=O)NCCCCCC#Cc3ccc4c(c3)N(C=C
    (C4=O)C(=O)O)C5CC5)C)O[C@H]6[C@@H]([C@H]
    (C[C@H](O6)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)
    C; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCC
    C#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O)=O)[C
    H](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O)N(C
    )C)[C](C)(C[CH](C)C(=NOC)[CH](C)[CH]6OC(
    =O)O[C]16C)OC; O=C(O)C1=CN(C2CC2)c2cc(cc
    c2C1=O)C#CCCCCCNC(=O)OC1C(C)C(=O)OC(CC)C
    2(C)OC(=O)OC2C(C)\C(=N\OC)C(C)CC(C)(OC)C
    (OC2OC(C)CC(N(C)C)C2O)C1C; CCC1C2(C(C(C(
    =NOC)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCC
    C#Cc3ccc4c(c3)N(C=C(C4=O)C(=O)O)C5CC5)C)
    OC6C(C(CC(O6)C)N(C)C)O)(C)OC)C)C)OC(=O)O
    2)C; CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)
    NCCCCCC#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O
    )=O)[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@
    @H]([C@H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C(
    =N/OC)[C@H](C)[C@H]6OC(=O)O[C@]16C)OC    		 1-cyclopropyl-7-{7-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]hept-1-yn-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name);
    macrolone MCX-91
    88 A1AE1 4 C54 H81 F N6 O15 InChI=1S/C54H81FN6O15/c1-
    13-41-54(8)47(75-52(68)76
    -54)31(4)42(57-70-12)29(2
    )27-53(7,69-11)46(74-50-4
    4(63)40(58(9)10)24-30(3)7
    1-50)32(5)45(33(6)49(66)7
    2-41)73-51(67)56-18-14-15
    -19-59-20-22-60(23-21-59)
    39-26-38-35(25-37(39)55)4
    3(62)36(48(64)65)28-61(38
    )34-16-17-34/h25-26,28-34
    ,40-41,44-47,50,63H,13-24
    ,27H2,1-12H3,(H,56,67)(H,
    64,65)/b57-42+/t29-,30-,3
    1+,32+,33-,40+,41-,44-,45
    +,46-,47-,50+,53-,54-/m1/
    s1;
    RVEYYYFSPNYNOZ-PXZPORDJSA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCC
    N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)
    C5CC5)[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[
    C@@H]([C@H]6O)N(C)C)[C@@](C)(C[C@@H](C)\
    C(=N/OC)[C@H](C)[C@H]7OC(=O)O[C@]17C)OC;
    CCC1C2(C(C(C(=NOC)C(CC(C(C(C(C(C(=O)O1)
    C)OC(=O)NCCCCN3CCN(CC3)c4cc5c(cc4F)C(=O)
    C(=CN5C6CC6)C(=O)O)C)OC7C(C(CC(O7)C)N(C)
    C)O)(C)OC)C)C)OC(=O)O2)C; CC[CH]1OC(=O)[
    CH](C)[CH](OC(=O)NCCCCN2CCN(CC2)c3cc4N(C
    =C(C(O)=O)C(=O)c4cc3F)C5CC5)[CH](C)[CH](
    O[CH]6O[CH](C)C[CH]([CH]6O)N(C)C)[C](C)(
    C[CH](C)C(=NOC)[CH](C)[CH]7OC(=O)O[C]17C
    )OC; CC[C@@H]1[C@@]2([C@@H]([C@H](/C(=N/
    OC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C
    @H](C(=O)O1)C)OC(=O)NCCCCN3CCN(CC3)c4cc5
    c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)O[C@H]7
    [C@@H]([C@H](C[C@H](O7)C)N(C)C)O)(C)OC)C
    )C)OC(=O)O2)C; O=C(O)C1=CN(C2CC2)c2cc(c(
    F)cc2C1=O)N1CCN(CC1)CCCCNC(=O)OC1C(C)C(=
    O)OC(CC)C2(C)OC(=O)OC2C(C)\C(=N\OC)C(C)C
    C(C)(OC)C(OC2OC(C)CC(N(C)C)C2O)C1C    		 1-cyclopropyl-7-(4-{4-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]butyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name);
    macrolone MCX-128
    89 A1AEC 3 C30 H25 F N5 O S InChI=1S/C30H24FN5OS/c1-3
    4-17-14-21(22-8-2-3-10-25
    (22)34)18-30-35(27-11-4-5
    -13-28(27)38-30)20-29(37)
    32-19-23-24(31)9-6-12-26(
    23)36-16-7-15-33-36/h2-18
    H,19-20H2,1H3/p+1;
    WJZSCZPHSLKFLO-UHFFFAOYSA-O    		 CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4
    c(cccc4F)n5cccn5)/c6c1cccc6; CN1C=CC(=Cc
    2sc3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn
    5)c6ccccc16; Fc1cccc(n2cccn2)c1CNC(=O)C[
    n+]1c2ccccc2sc1\C=C1/C=CN(C)c2ccccc21; C
    N1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4c(c
    ccc4F)n5cccn5)c6c1cccc6; CN1C=CC(=C\c2sc
    3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn5)/
    c6ccccc16    		 3-[2-({[(6P)-2-fluoro-6-(1H-pyrazol-1-yl)phenyl]methyl}amino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
    365A-061
    90 A1AED 3 C27 H24 N3 O S InChI=1S/C27H23N3OS/c1-29
    -16-15-21(22-11-5-6-12-23
    (22)29)17-27-30(24-13-7-8
    -14-25(24)32-27)19-26(31)
    28-18-20-9-3-2-4-10-20/h2
    -17H,18-19H2,1H3/p+1;
    ODRPVHJDFXJROA-UHFFFAOYSA-O    		 CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4cc
    ccc4)c5c1cccc5; CN1C=C/C(=C\c2[n+](c3ccc
    cc3s2)CC(=O)NCc4ccccc4)/c5c1cccc5; CN1C=
    C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4)
    c5ccccc15; CN1C=C/C(=C\c2sc3ccccc3[n+]2C
    C(=O)NCc2ccccc2)c2ccccc21; CN1C=CC(=Cc2s
    c3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15    		 3-[2-(benzylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
    365A-084
    91 A1AEE 3 C30 H26 N5 O S InChI=1S/C30H25N5OS/c1-33
    -18-15-22(24-10-3-5-12-26
    (24)33)19-30-34(27-13-6-7
    -14-28(27)37-30)21-29(36)
    31-20-23-9-2-4-11-25(23)3
    5-17-8-16-32-35/h2-19H,20
    -21H2,1H3/p+1;
    IPCKTFJCCLGQKH-UHFFFAOYSA-O    		 CN1C=C/C(=C\c2sc3ccccc3[n+]2CC(=O)NCc2cc
    ccc2n2cccn2)c2ccccc21; CN1C=C\C(=C/c2sc3
    ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccc
    cc16; CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=
    O)NCc4ccccc4n5cccn5)/c6c1cccc6; CN1C=CC(
    =Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn
    5)c6ccccc16; CN1C=CC(=Cc2[n+](c3ccccc3s2
    )CC(=O)NCc4ccccc4n5cccn5)c6c1cccc6    		 2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium;
    365A-087
    92 A1AEF 3 C27 H23 F N3 O S InChI=1S/C27H22FN3OS/c1-3
    0-15-14-19(21-9-3-5-11-23
    (21)30)16-27-31(24-12-6-7
    -13-25(24)33-27)18-26(32)
    29-17-20-8-2-4-10-22(20)2
    8/h2-16H,17-18H2,1H3/p+1;
    OXVKKJDNZJSEON-UHFFFAOYSA-O    		 CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4cc
    ccc4F)c5ccccc15; CN1C=CC(=Cc2[n+](c3cccc
    c3s2)CC(=O)NCc4ccccc4F)c5c1cccc5; CN1C=C
    C(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5
    ccccc15; Fc1ccccc1CNC(=O)C[n+]1c2ccccc2s
    c1\C=C1/C=CN(C)c2ccccc21; CN1C=C/C(=C\c2
    [n+](c3ccccc3s2)CC(=O)NCc4ccccc4F)/c5c1c
    ccc5    		 3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
    365A-088
    93 A1AEZ 2 C61 H84 F N7 O16 InChI=1S/C61H84FN7O16/c1-
    13-47-61(8)54(84-59(77)85
    -61)35(4)49(67-79-24-16-1
    7-38-26-39(31-65-30-38)55
    (73)63-9)33(2)29-60(7,78-
    12)53(83-58-51(72)46(68(1
    0)11)25-34(3)80-58)36(5)5
    2(37(6)57(76)81-47)82-48(
    70)20-23-64-21-14-15-22-6
    6-44-28-45-41(27-43(44)62
    )50(71)42(56(74)75)32-69(
    45)40-18-19-40/h26-28,30-
    37,40,46-47,51-54,58,64,6
    6,72H,13-15,18-25,29H2,1-
    12H3,(H,63,73)(H,74,75)/b
    67-49+/t33-,34-,35+,36+,3
    7-,46+,47-,51-,52+,53-,54
    -,58+,60-,61-/m1/s1;
    QSECVVVQBOHDAY-AALAPHBKSA-N    		 CCC1C2(C(C(C(=NOCC#Cc3cc(cnc3)C(=O)NC)C(
    CC(C(C(C(C(C(=O)O1)C)OC(=O)CCNCCCCNc4cc5
    c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)OC7C(C(
    CC(O7)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)C; CC
    [C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCC
    Nc2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4)[C@
    H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@@H]([C@
    H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C(=N/OCC#
    Cc6cncc(c6)C(=O)NC)[C@H](C)[C@H]7OC(=O)O
    [C@]17C)OC; O=C(O)C1=CN(C2CC2)c2cc(NCCCC
    NCCC(=O)OC3C(C)C(=O)OC(CC)C4(C)OC(=O)OC4
    C(C)\C(=N\OCC#Cc4cc(cnc4)C(=O)NC)C(C)CC(
    C)(OC)C(OC4OC(C)CC(N(C)C)C4O)C3C)c(F)cc2
    C1=O; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)CCN
    CCCCNc2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4
    )[CH](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O)
    N(C)C)[C](C)(C[CH](C)C(=NOCC#Cc6cncc(c6)
    C(=O)NC)[CH](C)[CH]7OC(=O)O[C]17C)OC; CC
    [C@@H]1[C@@]2([C@@H]([C@H](/C(=N/OCC#Cc3
    cc(cnc3)C(=O)NC)/[C@@H](C[C@@]([C@@H]([C
    @H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CCNCCCC
    Nc4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)O
    [C@H]7[C@@H]([C@H](C[C@H](O7)C)N(C)C)O)(
    C)OC)C)C)OC(=O)O2)C    		 1-cyclopropyl-7-[(4-{[3-({(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name);
    macrolone MCX-66
    94 A1AIX 2 C31 H30 N3 O9 InChI=1S/C31H29N3O9/c1-40
    -25-8-7-20-22(13-28(36)32
    -24(15-35)30(37)17-3-5-19
    (6-4-17)34(38)39)29-21-12
    -27-26(42-16-43-27)11-18(
    21)9-10-33(29)14-23(20)31
    (25)41-2/h3-8,11-12,14,24
    ,30,35,37H,9-10,13,15-16H
    2,1-2H3/p+1/t24-,30-/m1/s
    1;
    UZHFALJZQVUPGZ-AYWVHJORSA-O    		 COc1ccc2c(CC(=O)N[CH](CO)[CH](O)c3ccc(cc
    3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC[n+]4cc2
    c1OC; COc1ccc2c(CC(=O)N[C@H](CO)[C@H](O)
    c3ccc(cc3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC
    [n+]4cc2c1OC; COc1ccc2c(c1OC)c[n+]3c(c2C
    C(=O)N[C@H](CO)[C@@H](c4ccc(cc4)[N+](=O)
    [O-])O)-c5cc6c(cc5CC3)OCO6; COc1ccc2c(c1
    OC)c[n+]3c(c2CC(=O)NC(CO)C(c4ccc(cc4)[N+
    ](=O)[O-])O)-c5cc6c(cc5CC3)OCO6; [O-][N+
    ](=O)c1ccc(cc1)C(O)C(CO)NC(=O)Cc1c2ccc(O
    C)c(OC)c2c[n+]2CCc3cc4OCOc4cc3c12    		 13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
    95 A1AZL 2 C21 H24 N6 O InChI=1S/C21H24N6O/c22-9-
    13-27-14-12-25-20(27)16-1
    -3-17(4-2-16)21(28)26-18-
    7-5-15(6-8-18)19-23-10-11
    -24-19/h1-8H,9-14,22H2,(H
    ,23,24)(H,26,28);
    MIXOGBPRHWAMGZ-UHFFFAOYSA-N    		 NCCN1CCN=C1c1ccc(cc1)C(=O)Nc1ccc(cc1)C1=
    NCCN1; c1cc(ccc1C2=NCCN2CCN)C(=O)Nc3ccc(
    cc3)C4=NCCN4; NCCN1CCN=C1c2ccc(cc2)C(=O)
    Nc3ccc(cc3)C4=NCCN4    		 4-[1-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-yl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide
    96 A1AZM 4 C15 H16 N6 O2 InChI=1S/C15H16N6O2/c16-1
    4(17)20-10-3-1-9(2-4-10)1
    3(22)23-12-7-5-11(6-8-12)
    21-15(18)19/h1-8H,(H4,16,
    17,20)(H4,18,19,21);
    JXJBQAMLLCEHTI-UHFFFAOYSA-N    		 O=C(Oc1ccc(cc1)NC(=N)N)c1ccc(NC(=N)N)cc1
    ; c1cc(ccc1C(=O)Oc2ccc(cc2)NC(=N)N)NC(=N
    )N; [H]/N=C(\N)/Nc1ccc(cc1)C(=O)Oc2ccc(c
    c2)N/C(=N\[H])/N; NC(=N)Nc1ccc(OC(=O)c2c
    cc(NC(N)=N)cc2)cc1    		 4-carbamimidamidophenyl 4-carbamimidamidobenzoate
    97 A1BC9 1 C27 H29 N4 O6 S InChI=1S/C27H29N4O6S/c1-2
    9(2)17-8-11-20-23(14-17)3
    7-24-15-18(30(3)4)9-12-21
    (24)25(20)22-13-16(27(33)
    34)7-10-19(22)26(32)28-38
    (35,36)31(5)6/h7-15H,1-6H
    3,(H,28,32)(H,33,34);
    WYGUIDZIZZOQBY-UHFFFAOYSA-N    		 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(=
    O)N[S](=O)(=O)N(C)C)C(O)=O)=[N](C)C)c1;
    CN(C)c1ccc2c(c1)OC3=CC(=[N](C)C)C=CC3=C2
    c4cc(ccc4C(=O)NS(=O)(=O)N(C)C)C(=O)O    		 3-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)xanthen-9-yl]-4-(dimethylsulfamoylcarbamoyl)benzoic acid
    98 A1D6G 4 C50 H72 N4 O15 InChI=1S/C50H72N4O15/c1-1
    3-37-50(8)42(52-48(62)69-
    50)29(4)38(55)27(2)25-49(
    7,63-12)43(68-46-40(57)36
    (53(9)10)23-28(3)65-46)30
    (5)41(31(6)45(60)66-37)67
    -47(61)51-20-16-22-64-21-
    15-14-17-32-18-19-33-35(2
    4-32)54(11)26-34(39(33)56
    )44(58)59/h18-19,24,26-31
    ,36-37,40-43,46,57H,13,15
    -16,20-23,25H2,1-12H3,(H,
    51,61)(H,52,62)(H,58,59)/
    t27-,28-,29+,30+,31-,36+,
    37-,40-,41+,42-,43-,46+,4
    9-,50-/m1/s1;
    RMPFIFXYVGYBFO-AUSRKKLMSA-N    		 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCOCCC#
    Cc2ccc3C(=O)C(=CN(C)c3c2)C(O)=O)[CH](C)[
    CH](O[CH]4O[CH](C)C[CH]([CH]4O)N(C)C)[C]
    (C)(C[CH](C)C(=O)[CH](C)[CH]5NC(=O)O[C]1
    5C)OC; CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O
    )O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N(C=C(C
    4=O)C(=O)O)C)C)OC5C(C(CC(O5)C)N(C)C)O)(C
    )OC)C)C)NC(=O)O2)C; CC[C@H]1OC(=O)[C@H](
    C)[C@@H](OC(=O)NCCCOCCC#Cc2ccc3C(=O)C(=C
    N(C)c3c2)C(O)=O)[C@H](C)[C@@H](O[C@@H]4O
    [C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C
    [C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]1
    5C)OC; CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O
    )[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H]
    (C(=O)O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N(
    C=C(C4=O)C(=O)O)C)C)O[C@H]5[C@@H]([C@H](
    C[C@H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C    		 7-[4-[3-[[(1~{S},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R},11~{R},13~{R},14~{R})-8-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-tris(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxycarbonylamino]propoxy]but-1-ynyl]-1-methyl-4-oxidanylidene-quinoline-3-carboxylic acid;
    MCX-190
    99 A1EBI 4 C19 H13 F2 N5 O3 InChI=1S/C19H13F2N5O3/c20
    -12-4-10(5-13(21)18(12)27
    )6-15-19(28)26(16(25-15)7
    -24-29)8-11-2-1-3-14-17(1
    1)23-9-22-14/h1-7,9,27,29
    H,8H2,(H,22,23)/b15-6-,24
    -7+;
    MWUNZPXNBRYTBM-LSGIWYNDSA-N    		 ON=CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1Cc3
    cccc4nc[nH]c34; c1cc(c2c(c1)nc[nH]2)CN3C
    (=N/C(=C\c4cc(c(c(c4)F)O)F)/C3=O)/C=N/O;
    c1cc(c2c(c1)nc[nH]2)CN3C(=NC(=Cc4cc(c(c
    (c4)F)O)F)C3=O)C=NO; O\N=C\C1=NC(=C/c2cc
    (F)c(O)c(F)c2)\C(=O)N1Cc3cccc4nc[nH]c34    		 (5Z)-3-(3H-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(E)-hydroxyiminomethyl]imidazol-4-one
    100 A1H4F 1 C21 H31 N3 O7 InChI=1S/C21H31N3O7/c1-13
    (25)31-20-17(23-11-18(20)
    26)10-14-5-7-15(8-6-14)30
    -12-19(27)24-16(21(28)29)
    4-2-3-9-22/h5-8,16-18,20,
    23,26H,2-4,9-12,22H2,1H3,
    (H,24,27)(H,28,29)/t16-,1
    7+,18-,20-/m0/s1;
    IZMYQNBWNCVEHB-DMUMMCEESA-N    		 CC(=O)O[C@@H]1[C@H](CN[C@@H]1Cc2ccc(cc2)
    OCC(=O)N[C@@H](CCCCN)C(=O)O)O; CC(=O)OC1
    C(CNC1Cc2ccc(cc2)OCC(=O)NC(CCCCN)C(=O)O)
    O; CC(=O)O[CH]1[CH](O)CN[CH]1Cc2ccc(OCC(
    =O)N[CH](CCCCN)C(O)=O)cc2; CC(=O)O[C@@H]
    1[C@@H](O)CN[C@@H]1Cc2ccc(OCC(=O)N[C@@H]
    (CCCCN)C(O)=O)cc2    		 (2S)-2-[2-[4-[[(2R,3S,4S)-3-acetyloxy-4-oxidanyl-pyrrolidin-2-yl]methyl]phenoxy]ethanoylamino]-6-azanyl-hexanoic acid
    101 A1IJK 6 C27 H27 N O8 InChI=1S/C27H27NO8/c1-15(
    29)14-35-10-2-9-28-26(32)
    16-3-6-19(27(33)34)22(11-
    16)25-20-7-4-17(30)12-23(
    20)36-24-13-18(31)5-8-21(
    24)25/h3-8,11,15,29,36H,2
    ,9-10,12-14H2,1H3,(H,28,3
    2)(H,33,34)/t15-/m1/s1;
    GVYCNBHUBWDBFF-OAHLLOKOSA-N    		 CC(COCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC
    3=[OH]C4=C2C=CC(=O)C4)C(=O)O)O; C[C@H](C
    OCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC3=[O
    H]C4=C2C=CC(=O)C4)C(=O)O)O; C[C@@H](O)CO
    CCCNC(=O)c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)C
    c3[oH]c4CC(=O)C=Cc24; C[CH](O)COCCCNC(=O
    )c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)Cc3[oH]c4
    CC(=O)C=Cc24    		 2-[3,6-bis(oxidanylidene)-4,5-dihydroxanthen-9-yl]-4-[3-[(2R)-2-oxidanylpropoxy]propylcarbamoyl]benzoic acid
    102 A1IY6 2 C14 H22 N8 O4 Se InChI=1S/C14H22N8O4Se/c15
    -5(11(17)25)1-2-27-3-6-8(
    23)9(24)13(26-6)22-4-19-7
    -10(16)20-14(18)21-12(7)2
    2/h4-6,8-9,13,23-24H,1-3,
    15H2,(H2,17,25)(H4,16,18,
    20,21)/t5-,6+,8+,9+,13+/m
    0/s1;
    MSXIHLRPNLBPQD-YTMOPEAISA-N    		 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)C[Se]CC[C@@H](C(=O)N)N)O)O)N)N; N[CH
    ](CC[Se]C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3
    c(N)nc(N)nc23)C(N)=O; c1nc2c(nc(nc2n1C3C
    (C(C(O3)C[Se]CCC(C(=O)N)N)O)O)N)N; N[C@@
    H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)
    n2cnc3c(N)nc(N)nc23)C(N)=O    		 Se-2,6-diaminopurinribosyl-selenohomocysteineamide;
    (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylselanyl]butanamide;
    SeDHA
    103 A1L3Y 4 C22 H32 N6 O7 InChI=1S/C22H32N6O7/c23-4
    -7-31-10-12-33-13-11-32-9
    -6-25-19(29)15-28-14-18-2
    1(27-22(28)30)26-20-16(34
    -8-5-24)2-1-3-17(20)35-18
    /h1-3,14H,4-13,15,23-24H2
    ,(H,25,29)(H,26,27,30);
    IOPVLKFMUHLRKC-UHFFFAOYSA-N    		 c1cc2c(c(c1)OCCN)NC3=NC(=O)N(C=C3O2)CC(=
    O)NCCOCCOCCOCCN; NCCOCCOCCOCCNC(=O)CN1C=
    C2Oc3cccc(OCCN)c3NC2=NC1=O    		 ~{N}-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethyl]-2-[9-(2-azanylethoxy)-2-oxidanylidene-10~{H}-pyrimido[5,4-b][1,4]benzoxazin-3-yl]ethanamide
    104 A1LVZ 2 C12 H16 F I N3 O12 P3 InChI=1S/C12H16FIN3O12P3/
    c1-5-8-6(14)2-17(11(8)16-
    4-15-5)12-9(13)10(18)7(27
    -12)3-26-31(22,23)29-32(2
    4,25)28-30(19,20)21/h2,4,
    7,9-10,12,18H,3H2,1H3,(H,
    22,23)(H,24,25)(H2,19,20,
    21)/t7-,9+,10-,12-/m1/s1;
    SDPCZQPAUGWGIT-DLYFRVTGSA-N    		 Cc1c2c(cn(c2ncn1)[C@H]3[C@H]([C@@H]([C@H
    ](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)I
    ; Cc1ncnc2n(cc(I)c12)[CH]3O[CH](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3
    F; Cc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO[P
    ](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O
    )[C@@H]3F; Cc1c2c(cn(c2ncn1)C3C(C(C(O3)C
    OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F)I    		 [[(2~{R},3~{R},4~{S},5~{R})-4-fluoranyl-5-(5-iodanyl-4-methyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    105 A1LXN 1 C6 H7 N5 O InChI=1S/C6H7N5O/c1-2-8-3
    -4(9-2)10-6(7)11-5(3)12/h
    1H3,(H4,7,8,9,10,11,12);
    DJGMEMUXTWZGIC-UHFFFAOYSA-N    		 Cc1[nH]c2c(n1)C(=O)NC(=N2)N; Cc1[nH]c2N=
    C(N)NC(=O)c2n1    		 2-azanyl-8-methyl-1,9-dihydropurin-6-one
    106 A1LYK 1 C17 H17 N O3 InChI=1S/C17H17NO3/c1-18(
    2)9-10-20-12-7-8-16-14(11
    -12)17(19)13-5-3-4-6-15(1
    3)21-16/h3-8,11H,9-10H2,1
    -2H3;
    ZMRHVXPPMFZZHV-UHFFFAOYSA-N    		 CN(C)CCOc1ccc2c(c1)C(=O)c3ccccc3O2; CN(C
    )CCOc1ccc2Oc3ccccc3C(=O)c2c1    		 2-[2-(dimethylamino)ethoxy]xanthen-9-one
    107 A1LYL 1 C16 H19 N3 O InChI=1S/C16H19N3O/c1-11-
    16-14(6-7-17-11)13-5-4-12
    (10-15(13)18-16)20-9-8-19
    (2)3/h4-7,10,18H,8-9H2,1-
    3H3;
    RMAYMVOWWDYRGB-UHFFFAOYSA-N    		 CN(C)CCOc1ccc2c([nH]c3c(C)nccc23)c1; Cc1
    c2c(ccn1)c3ccc(cc3[nH]2)OCCN(C)C    		 ~{N},~{N}-dimethyl-2-[(1-methyl-9~{H}-pyrido[3,4-b]indol-7-yl)oxy]ethanamine
    108 A23
    CHEMBL1230695
    ZINC000013776853    		 2 C10 H13 N5 O9 P2 InChI=1S/C10H13N5O9P2/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-7-6(23-26(19,20)24-7
    )4(22-10)1-21-25(16,17)18
    /h2-4,6-7,10H,1H2,(H,19,2
    0)(H2,11,12,13)(H2,16,17,
    18)/t4-,6-,7-,10-/m1/s1;
    HJMBCNJTGVMDOA-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@
    H](O3)COP(=O)(O)O)O[P@@](=O)(O4)O)N; Nc1
    ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[C
    H]4O[P](O)(=O)O[CH]34; c1nc(c2c(n1)n(cn2
    )C3C4C(C(O3)COP(=O)(O)O)OP(=O)(O4)O)N; N
    c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)
    =O)[C@H]4O[P@@](O)(=O)O[C@@H]34; O=P1(OC
    2C(OC(C2O1)COP(=O)(O)O)n3c4ncnc(N)c4nc3)
    O    		 ADENOSINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
    109 A2F
    CHEMBL580404
    ZINC000001641355    		 1 C5 H4 F N5 InChI=1S/C5H4FN5/c6-5-10-
    3(7)2-4(11-5)9-1-8-2/h1H,
    (H3,7,8,9,10,11);
    WKMPTBDYDNUJLF-UHFFFAOYSA-N    		 Nc1nc(F)nc2nc[nH]c12; Fc1nc(c2c(n1)ncn2)
    N; c1[nH]c2c(nc(nc2n1)F)N    		 2-fluoroadenine;
    2-fluoro-7H-purin-6-amine
    110 AAC
    CHEMBL289004
    DB02713
    ZINC000001683660    		 1 C4 H7 N O3 InChI=1S/C4H7NO3/c1-3(6)5
    -2-4(7)8/h2H2,1H3,(H,5,6)
    (H,7,8);
    OKJIRPAQVSHGFK-UHFFFAOYSA-N    		 CC(=O)NCC(=O)O; O=C(NCC(=O)O)C; CC(=O)NC
    C(O)=O    		 ACETYLAMINO-ACETIC ACID
    111 AB6
    ZINC000064426522    		 2 C21 H44 N6 O9 InChI=1S/C21H44N6O9/c22-3
    -1-5-26-6-7-34-19-11(27-2
    0(33)12(29)2-4-23)8-10(24
    )18(17(19)32)36-21-14(25)
    16(31)15(30)13(9-28)35-21
    /h10-19,21,26,28-32H,1-9,
    22-25H2,(H,27,33)/t10-,11
    +,12+,13+,14+,15+,16+,17-
    ,18+,19-,21+/m0/s1;
    MJKNCJCIMZKDAF-BORACOTDSA-N    		 NCCCNCCO[CH]1[CH](O)[CH](O[CH]2O[CH](CO)
    [CH](O)[CH](O)[CH]2N)[CH](N)C[CH]1NC(=O)
    [CH](O)CCN; C1C(C(C(C(C1NC(=O)C(CCN)O)OC
    CNCCCN)O)OC2C(C(C(C(O2)CO)O)O)N)N; C1[C@
    @H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@@
    H](CCN)O)OCCNCCCN)O)O[C@@H]2[C@@H]([C@H]
    ([C@@H]([C@H](O2)CO)O)O)N)N; NCCCNCCO[C@
    @H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@
    H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(
    =O)[C@H](O)CCN; O=C(NC2CC(N)C(OC1OC(C(O)
    C(O)C1N)CO)C(O)C2OCCNCCCN)C(O)CCN    		 (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-{2-[(3-AMINOPROPYL)AMINO]ETHOXY}-3-HYDROXYCYCLOHEXYL)-2-HYDROXYBUTANAMIDE
    112 AB9
    ZINC000064426451    		 3 C20 H43 N7 O8 InChI=1S/C20H43N7O8/c21-2
    -1-11(28)19(32)27-10-7-9(
    24)17(16(31)18(10)33-6-5-
    26-4-3-22)35-20-13(25)15(
    30)14(29)12(8-23)34-20/h9
    -18,20,26,28-31H,1-8,21-2
    5H2,(H,27,32)/t9-,10+,11+
    ,12+,13+,14+,15+,16-,17+,
    18-,20+/m0/s1;
    OGRDTONULPXNRP-HSDDYVLRSA-N    		 C1C(C(C(C(C1NC(=O)C(CCN)O)OCCNCCN)O)OC2C
    (C(C(C(O2)CN)O)O)N)N; NCCNCCO[CH]1[CH](O
    )[CH](O[CH]2O[CH](CN)[CH](O)[CH](O)[CH]2
    N)[CH](N)C[CH]1NC(=O)[CH](O)CCN; O=C(NC2
    CC(N)C(OC1OC(C(O)C(O)C1N)CN)C(O)C2OCCNCC
    N)C(O)CCN; C1[C@@H]([C@H]([C@@H]([C@H]([
    C@@H]1NC(=O)[C@@H](CCN)O)OCCNCCN)O)O[C@@
    H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N
    )N; NCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2
    O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@@H
    ](N)C[C@H]1NC(=O)[C@H](O)CCN    		 (2R)-4-AMINO-N-{(1R,2S,3R,4R,5S)-5-AMINO-2-{2-[(2-AMINOETHYL)AMINO]ETHOXY}-4-[(2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-HYDROXYCYCLOHEXYL}-2-HYDROXYBUTANAMIDE
    113 ACA
    CHEMBL1046
    DB00513
    ZINC000001529425    		 3 C6 H13 N O2 InChI=1S/C6H13NO2/c7-5-3-
    1-2-4-6(8)9/h1-5,7H2,(H,8
    ,9);
    SLXKOJJOQWFEFD-UHFFFAOYSA-N    		 O=C(O)CCCCCN; C(CCC(=O)O)CCN; NCCCCCC(O)
    =O    		 6-AMINOHEXANOIC ACID;
    AMINOCAPROIC ACID
    114 ACT
    DB14511    		 46 C2 H3 O2 InChI=1S/C2H4O2/c1-2(3)4/
    h1H3,(H,3,4)/p-1;
    QTBSBXVTEAMEQO-UHFFFAOYSA-M    		 [O-]C(=O)C; CC(=O)[O-]; CC([O-])=O ACETATE ION
    115 ACY
    CHEMBL539
    DB03166
    ZINC000005224164    		 14 C2 H4 O2 InChI=1S/C2H4O2/c1-2(3)4/
    h1H3,(H,3,4);
    QTBSBXVTEAMEQO-UHFFFAOYSA-N    		 CC(O)=O; CC(=O)O; O=C(O)C ACETIC ACID
    116 ADE
    CHEMBL226345
    DB00173
    ZINC000000000882    		 12 C5 H5 N5 InChI=1S/C5H5N5/c6-4-3-5(
    9-1-7-3)10-2-8-4/h1-2H,(H
    3,6,7,8,9,10);
    GFFGJBXGBJISGV-UHFFFAOYSA-N    		 Nc1ncnc2[nH]cnc12; c1[nH]c2c(n1)c(ncn2)N
    ; n1c(c2ncnc2nc1)N    		 ADENINE
    117 ADN
    CHEMBL477
    DB00640
    ZINC000002169830    		 9 C10 H13 N5 O4 InChI=1S/C10H13N5O4/c11-8
    -5-9(13-2-12-8)15(3-14-5)
    10-7(18)6(17)4(1-16)19-10
    /h2-4,6-7,10,16-18H,1H2,(
    H2,11,12,13)/t4-,6-,7-,10
    -/m1/s1;
    OIRDTQYFTABQOQ-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH
    ]3O; n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3
    O[C@H](CO)[C@@H](O)[C@H]3O; c1nc(c2c(n1)
    n(cn2)C3C(C(C(O3)CO)O)O)N    		 ADENOSINE
    118 ADP
    CHEMBL14830
    DB16833
    ZINC000012360703    		 2 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(24-10)1
    -23-27(21,22)25-26(18,19)
    20/h2-4,6-7,10,16-17H,1H2
    ,(H,21,22)(H2,11,12,13)(H
    2,18,19,20)/t4-,6-,7-,10-
    /m1/s1;
    XTWYTFMLZFPYCI-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N; Nc
    1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P
    ](O)(O)=O)[CH](O)[CH]3O; O=P(O)(O)OP(=O)
    (O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)
    O[P](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(
    n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    )O)O)N    		 ADENOSINE-5'-DIPHOSPHATE
    119 AG
    CHEMBL1230866
    DB14521    		 109 Ag InChI=1S/Ag/q+1;
    FOIXSVOLVBLSDH-UHFFFAOYSA-N    		 [Ag+] SILVER ION
    120 AG2
    CHEMBL58343
    DB08838
    ZINC000001532560    		 3 C5 H14 N4 InChI=1S/C5H14N4/c6-3-1-2
    -4-9-5(7)8/h1-4,6H2,(H4,7
    ,8,9);
    QYPPJABKJHAVHS-UHFFFAOYSA-N    		 NCCCCNC(N)=N; [N@H]=C(N)NCCCCN; C(CCNC(=
    N)N)CN    		 AGMATINE;
    (4-AMINOBUTYL)GUANIDINE
    121 AGU
    CHEMBL225304
    DB05383
    ZINC000008034829    		 2 C H6 N4 InChI=1S/CH6N4/c2-1(3)5-4
    /h4H2,(H4,2,3,5);
    HAMNKKUPIHEESI-UHFFFAOYSA-N    		 C(=N)(N)NN; NNC(N)=N; [N@H]=C(N)NN AMINOGUANIDINE
    122 AKN
    CHEMBL177
    DB00479
    ZINC000008214483    		 18 C22 H43 N5 O13 InChI=1S/C22H43N5O13/c23-
    2-1-8(29)20(36)27-7-3-6(2
    5)18(39-22-16(34)15(33)13
    (31)9(4-24)37-22)17(35)19
    (7)40-21-14(32)11(26)12(3
    0)10(5-28)38-21/h6-19,21-
    22,28-35H,1-5,23-26H2,(H,
    27,36)/t6-,7+,8-,9+,10+,1
    1-,12+,13+,14+,15-,16+,17
    -,18+,19-,21+,22+/m0/s1;
    LKCWBDHBTVXHDL-RMDFUYIESA-N    		 NCC[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2
    O[CH](CN)[CH](O)[CH](O)[CH]2O)[CH](O)[CH
    ]1O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O; C
    1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)C
    O)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N; O=C(
    NC3C(OC1OC(C(O)C(N)C1O)CO)C(O)C(OC2OC(CN
    )C(O)C(O)C2O)C(N)C3)C(O)CCN; C1[C@@H]([C
    @H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)
    O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C
    O)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C
    @H](O3)CN)O)O)O)N; NCC[C@H](O)C(=O)N[C@@
    H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@
    H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H
    ]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O    		 (2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S,3R,4S,5S ,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide;
    AMIKACIN
    123 ALA
    CHEMBL279597
    DB00160
    ZINC000004658553    		 4 C3 H7 N O2 InChI=1S/C3H7NO2/c1-2(4)3
    (5)6/h2H,4H2,1H3,(H,5,6)/
    t2-/m0/s1;
    QNAYBMKLOCPYGJ-REOHCLBHSA-N    		 CC(C(=O)O)N; C[CH](N)C(O)=O; O=C(O)C(N)C
    ; C[C@H](N)C(O)=O; C[C@@H](C(=O)O)N    		 ALANINE
    124 AM2
    CHEMBL1230961
    DB04626
    ZINC000008214486    		 46 C21 H41 N5 O11 InChI=1S/C21H41N5O11/c1-2
    6-11-14(30)18-8(33-20(11)
    37-21-16(32)13(29)10(25)9
    (4-27)34-21)3-7(24)19(36-
    18)35-17-6(23)2-5(22)12(2
    8)15(17)31/h5-21,26-32H,2
    -4,22-25H2,1H3/t5-,6+,7-,
    8+,9-,10-,11+,12+,13+,14-
    ,15-,16-,17-,18+,19+,20-,
    21-/m1/s1;
    XZNUGFQTQHRASN-XQENGBIVSA-N    		 CNC1C(C2C(CC(C(O2)OC3C(CC(C(C3O)O)N)N)N)
    OC1OC4C(C(C(C(O4)CO)N)O)O)O; O3C(OC1OC(C
    O)C(N)C(O)C1O)C(NC)C(O)C4OC(OC2C(N)CC(N)
    C(O)C2O)C(N)CC34; CN[CH]1[CH](O)[CH]2O[C
    H](O[CH]3[CH](N)C[CH](N)[CH](O)[CH]3O)[C
    H](N)C[CH]2O[CH]1O[CH]4O[CH](CO)[CH](N)[
    CH](O)[CH]4O; CN[C@H]1[C@H]([C@@H]2[C@H]
    (C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C
    @@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@
    @H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O; CN
    [C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@
    H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C
    [C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N
    )[C@H](O)[C@H]4O    		 APRAMYCIN;
    NEBRAMYCIN II;
    4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8,8AALPHA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO)PYRANO(3,2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE
    125 AMP
    CHEMBL752
    DB00131
    ZINC000003860156    		 17 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(17)6(16)4(22-10)1-2
    1-23(18,19)20/h2-4,6-7,10
    ,16-17H,1H2,(H2,11,12,13)
    (H2,18,19,20)/t4-,6-,7-,1
    0-/m1/s1;
    UDMBCSSLTHHNCD-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O; c1
    nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)COP(=O)(O)O)O)O)N; O=P(O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N    		 ADENOSINE MONOPHOSPHATE
    126 AMZ
    CHEMBL483849
    DB01700
    ZINC000004096500    		 9 C9 H15 N4 O8 P InChI=1S/C9H15N4O8P/c10-7
    -4(8(11)16)12-2-13(7)9-6(
    15)5(14)3(21-9)1-20-22(17
    ,18)19/h2-3,5-6,9,14-15H,
    1,10H2,(H2,11,16)(H2,17,1
    8,19)/t3-,5-,6-,9-/m1/s1;
    NOTGFIUVDGNKRI-UUOKFMHZSA-N    		 c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO
    P(=O)(O)O)O)O)N)C(=O)N; NC(=O)c1ncn([CH]
    2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1N;
    O=C(c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O)N
    ; c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)
    C(=O)N; NC(=O)c1ncn([C@@H]2O[C@H](CO[P](
    O)(O)=O)[C@@H](O)[C@H]2O)c1N    		 AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE;
    AICAR
    127 ANG
    CHEMBL8040
    ZINC000013514984    		 2 C5 H6 N6 O InChI=1S/C5H6N6O/c6-4-8-1
    -2(9-4)10-5(7)11-3(1)12/h
    (H6,6,7,8,9,10,11,12);
    WYDKPTZGVLTYPG-UHFFFAOYSA-N    		 NC1=Nc2[nH]c(N)nc2C(=O)N1; O=C1c2nc(nc2N
    =C(N1)N)N; c12c([nH]c(n1)N)N=C(NC2=O)N    		 8-AMINOGUANINE
    128 ANM
    CHEMBL423192
    DB07374
    ZINC000000000954    		 11 C14 H19 N O4 InChI=1S/C14H19NO4/c1-9(1
    6)19-14-12(15-8-13(14)17)
    7-10-3-5-11(18-2)6-4-10/h
    3-6,12-15,17H,7-8H2,1-2H3
    /t12-,13+,14+/m1/s1;
    YKJYKKNCCRKFSL-RDBSUJKOSA-N    		 CC(=O)OC1C(CNC1Cc2ccc(cc2)OC)O; COc1ccc(
    C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1; O=C(
    OC1C(NCC1O)Cc2ccc(OC)cc2)C; CC(=O)O[C@@H
    ]1[C@H](CN[C@@H]1Cc2ccc(cc2)OC)O; COc1cc
    c(C[CH]2NC[CH](O)[CH]2OC(C)=O)cc1    		 ANISOMYCIN
    129 AQJ
    ZINC000008214478    		 2 C28 H47 N O8 InChI=1S/C28H47NO8/c1-10-
    22-28(7,34)12-11-21(30)15
    (2)13-16(3)25(18(5)23(31)
    19(6)26(33)36-22)37-27-24
    (32)20(29(8)9)14-17(4)35-
    27/h11-12,15-20,22,24-25,
    27,32,34H,10,13-14H2,1-9H
    3/b12-11+/t15-,16+,17-,18
    +,19-,20+,22-,24-,25+,27+
    ,28+/m1/s1;
    UZQBOFAUUTZOQE-VSLWXVDYSA-N    		 CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H
    ](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C
    )[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O;
    CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[
    CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[
    CH](C)C(=O)C=C[C]1(C)O; CCC1C(C=CC(=O)C(
    CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C
    )N(C)C)O)C)C)(C)O; C1(OC(C(C)C(C(C)C(C(C
    )CC(C(C=CC1(C)O)=O)C)OC2C(C(CC(C)O2)N(C)
    C)O)=O)=O)CC; CC[C@@H]1[C@@](/C=C/C(=O)[
    C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(
    =O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)
    C)N(C)C)O)C)C)(C)O    		 (3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside;
    Pikromycin
    130 ARG 40 C6 H15 N4 O2 InChI=1S/C6H14N4O2/c7-4(5
    (11)12)2-1-3-10-6(8)9/h4H
    ,1-3,7H2,(H,11,12)(H4,8,9
    ,10)/p+1/t4-/m0/s1;
    ODKSFYDXXFIFQN-BYPYZUCNSA-O    		 C(CC(C(=O)O)N)CNC(=[NH2+])N; N[C@@H](CCC
    NC(N)=[NH2+])C(O)=O; C(C[C@@H](C(=O)O)N)
    CNC(=[NH2+])N; N[CH](CCCNC(N)=[NH2+])C(O
    )=O; O=C(O)C(N)CCCN\C(=[NH2+])N    		 ARGININE
    131 ASP
    CHEMBL274323
    DB00128
    ZINC000000895032    		 3 C4 H7 N O4 InChI=1S/C4H7NO4/c5-2(4(8
    )9)1-3(6)7/h2H,1,5H2,(H,6
    ,7)(H,8,9)/t2-/m0/s1;
    CKLJMWTZIZZHCS-REOHCLBHSA-N    		 C(C(C(=O)O)N)C(=O)O; C([C@@H](C(=O)O)N)C
    (=O)O; N[CH](CC(O)=O)C(O)=O; N[C@@H](CC(
    O)=O)C(O)=O; O=C(O)CC(N)C(=O)O    		 ASPARTIC ACID
    132 AT9
    CHEMBL1630001
    ZINC000066258646    		 2 C11 H17 F N5 O13 P3 InChI=1S/C11H17FN5O13P3/c
    1-11(12)6(18)4(2-27-32(23
    ,24)30-33(25,26)29-31(20,
    21)22)28-9(11)17-3-14-5-7
    (17)15-10(13)16-8(5)19/h3
    -4,6,9,18H,2H2,1H3,(H,23,
    24)(H,25,26)(H2,20,21,22)
    (H3,13,15,16,19)/t4-,6-,9
    -,11-/m1/s1;
    GFEXCNGIPRYQFE-GITKWUPZSA-N    		 C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)N
    C(=Nc23)N; CC1(C(C(OC1n2cnc3c2N=C(NC3=O)
    N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F; C[C
    ]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
    ; C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C
    (NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
    )F    		 [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;
    AT-9010
    133 ATP
    CHEMBL14249
    DB00171
    ZINC000004261765    		 28 C10 H16 N5 O13 P3 InChI=1S/C10H16N5O13P3/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(26-10)1
    -25-30(21,22)28-31(23,24)
    27-29(18,19)20/h2-4,6-7,1
    0,16-17H,1H2,(H,21,22)(H,
    23,24)(H2,11,12,13)(H2,18
    ,19,20)/t4-,6-,7-,10-/m1/
    s1;
    ZKHQWZAMYRWXGA-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=O)[CH](O)[CH]3O; O=P(O)(O)OP(=O)(
    O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C
    3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(
    =O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[
    C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O
    )=O)[C@@H](O)[C@H]3O    		 ADENOSINE-5'-TRIPHOSPHATE
    134 AU
    DB14534    		 10 Au InChI=1S/Au/q+1;
    ZBKIUFWVEIBQRT-UHFFFAOYSA-N    		 [Au+] GOLD ION
    135 AU3 2 Au InChI=1S/Au/q+3;
    CBMIPXHVOVTTTL-UHFFFAOYSA-N    		 [Au+3] GOLD 3+ ION
    136 AZA
    CHEMBL219341
    DB01875
    ZINC000018123155    		 2 C4 H3 N5 O2 InChI=1S/C4H3N5O2/c10-3-1
    -2(8-9-7-1)5-4(11)6-3/h(H
    3,5,6,7,8,9,10,11);
    KVGVQTOQSNJTJI-UHFFFAOYSA-N    		 O=C1NC(=O)c2nn[nH]c2N1; c12c([nH]nn1)NC(
    =O)NC2=O; O=C2Nc1nnnc1C(=O)N2    		 8-AZAXANTHINE
    137 AZG
    CHEMBL374107
    DB01667
    ZINC000096321491    		 1 C4 H4 N6 O InChI=1S/C4H4N6O/c5-4-6-2
    -1(3(11)7-4)8-10-9-2/h(H4
    ,5,6,7,8,9,10,11);
    LPXQRXLUHJKZIE-UHFFFAOYSA-N    		 c12c(nc(nc1O)N)nn[nH]2; n1c(O)c2c(nc1N)n
    nn2; Nc1nc(O)c2[nH]nnc2n1    		 5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL;
    8-AZAGUANINE
    138 B12 4 C62 H89 Co N13 O14 P InChI=1S/C62H90N13O14P.Co
    /c1-29-20-39-40(21-30(29)
    2)75(28-70-39)57-52(84)53
    (41(27-76)87-57)89-90(85,
    86)88-31(3)26-69-49(83)18
    -19-59(8)37(22-46(66)80)5
    6-62(11)61(10,25-48(68)82
    )36(14-17-45(65)79)51(74-
    62)33(5)55-60(9,24-47(67)
    81)34(12-15-43(63)77)38(7
    1-55)23-42-58(6,7)35(13-1
    6-44(64)78)50(72-42)32(4)
    54(59)73-56;/h20-21,23,28
    ,31,34-37,41,52-53,56-57,
    72,76,84H,12-19,22,24-27H
    2,1-11H3,(H2,63,77)(H2,64
    ,78)(H2,65,79)(H2,66,80)(
    H2,67,81)(H2,68,82)(H,69,
    83)(H,85,86);/q;+2/b42-23
    -,50-32-,55-33-;/t31-,34-
    ,35-,36-,37+,41-,52-,53-,
    56-,57+,59-,60+,61+,62+;/
    m1./s1;
    LKVIQTCSMMVGFU-DWSMJLPVSA-N    		 Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(
    O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co
    +2]89[N]5=C4C(=C1[NH]8C(=CC2=[N]9C(=C7C)
    C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)
    C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; [
    Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N|2[C]
    (C)([CH]8N|3=C(C(=C4[CH](CCC(N)=O)C5(C)C
    )C)[C](C)(CCC(=O)NC[CH](C)O[P](O)(=O)O[C
    H]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(C)c
    (C)cc%10%11)[CH]8CC(N)=O)[C](C)(CC(N)=O)
    [CH]7CCC(N)=O)[C](C)(CC(N)=O)[CH]6CCC(N)
    =O; [Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N
    |2[C@@](C)([C@@H]8N|3=C(C(=C4[C@@H](CCC(
    N)=O)C5(C)C)C)[C@](C)(CCC(=O)NC[C@@H](C)
    O[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]
    9CO)n%10cnc%11cc(C)c(C)cc%10%11)[C@H]8CC
    (N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[
    C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O    		 COBALAMIN
    139 B1Z 15 C72 H101 Co N18 O17 P InChI=1S/C62H90N13O14P.C1
    0H12N5O3.Co/c1-29-20-39-4
    0(21-30(29)2)75(28-70-39)
    57-52(84)53(41(27-76)87-5
    7)89-90(85,86)88-31(3)26-
    69-49(83)18-19-59(8)37(22
    -46(66)80)56-62(11)61(10,
    25-48(68)82)36(14-17-45(6
    5)79)51(74-62)33(5)55-60(
    9,24-47(67)81)34(12-15-43
    (63)77)38(71-55)23-42-58(
    6,7)35(13-16-44(64)78)50(
    72-42)32(4)54(59)73-56;1-
    4-6(16)7(17)10(18-4)15-3-
    14-5-8(11)12-2-13-9(5)15;
    /h20-21,23,28,31,34-37,41
    ,52-53,56-57,76,84H,12-19
    ,22,24-27H2,1-11H3,(H15,6
    3,64,65,66,67,68,69,71,72
    ,73,74,77,78,79,80,81,82,
    83,85,86);2-4,6-7,10,16-1
    7H,1H2,(H2,11,12,13);/q;;
    +1/p-1/t31-,34-,35-,36-,3
    7+,41-,52-,53-,56-,57+,59
    -,60+,61+,62+;4-,6-,7-,10
    -;/m11./s1;
    NAGDYSDXWHSJMC-OUCXYWSSSA-M    		 Cc1cc2c(cc1C)N3C=[N]2[Co]456([N]7=C8C(=C
    9[N]4=C(C=C1[N]5=C(C(=C2N6C(C7C(C8(CCC(=
    O)NCC(OP(=O)(OC4C(OC3C4O)CO)O)C)C)CC(=O)
    N)(C(C2CCC(=O)N)(C)CC(=O)N)C)C)C(C1CCC(=
    O)N)(C)CC(=O)N)C(C9CCC(=O)N)(C)C)C)CC1C(
    C(C(O1)n1cnc2c1ncnc2N)O)O; C[C@@H]1CNC(=
    O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N|4=C2C
    (=C5N|6=C(C=C7N|8=C(C(=C9[C@@H](CCC(N)=O
    )[C@](C)(CC(N)=O)[C@@]3(C)[N@@]9[Co]|4|6
    |8(C[C@H]%10O[C@H]([C@H](O)[C@@H]%10O)n%
    11cnc%12c(N)ncnc%11%12)|n%13cn([C@H]%14O
    [C@H](CO)[C@@H](O[P](O)(=O)O1)[C@H]%14O)
    c%15cc(C)c(C)cc%13%15)C)[C@@](C)(CC(N)=O
    )[C@@H]7CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O)
    C; C[CH]1CNC(=O)CC[C]2(C)[CH](CC(N)=O)[C
    H]3N|4=C2C(=C5N|6=C(C=C7N|8=C(C(=C9[CH](
    CCC(N)=O)[C](C)(CC(N)=O)[C]3(C)[N]9[Co]|
    4|6|8(C[CH]%10O[CH]([CH](O)[CH]%10O)n%11
    cnc%12c(N)ncnc%11%12)|n%13cn([CH]%14O[CH
    ](CO)[CH](O[P](O)(=O)O1)[CH]%14O)c%15cc(
    C)c(C)cc%13%15)C)[C](C)(CC(N)=O)[CH]7CCC
    (N)=O)C(C)(C)[CH]5CCC(N)=O)C    		 Adenosylcobalamin;
    Cobamamide
    140 B2R
    CHEMBL2032163
    ZINC000035881103    		 2 C26 H29 N7 O4 InChI=1S/C26H29N7O4/c1-17
    -5-7-19-9-11-21(30-23(19)
    28-17)32-25(34)36-15-3-13
    -27-14-4-16-37-26(35)33-2
    2-12-10-20-8-6-18(2)29-24
    (20)31-22/h5-12,27H,3-4,1
    3-16H2,1-2H3,(H,28,30,32,
    34)(H,29,31,33,35);
    RLXLNYXAIXVZCE-UHFFFAOYSA-N    		 Cc1ccc2ccc(NC(=O)OCCCNCCCOC(=O)Nc3ccc4cc
    c(C)nc4n3)nc2n1; Cc1ccc2ccc(nc2n1)NC(=O)
    OCCCNCCCOC(=O)Nc3ccc4ccc(nc4n3)C    		 3-[3-[(7-methyl-1,8-naphthyridin-2-yl)carbamoyloxy]propylamino]propyl ~{N}-(7-methyl-1,8-naphthyridin-2-yl)carbamate;
    Naphthyridine Carbamate Dimer
    141 B3P
    CHEMBL63859
    DB02676
    ZINC000004521259    		 13 C11 H26 N2 O6 InChI=1S/C11H26N2O6/c14-4
    -10(5-15,6-16)12-2-1-3-13
    -11(7-17,8-18)9-19/h12-19
    H,1-9H2;
    HHKZCCWKTZRCCL-UHFFFAOYSA-N    		 C(CNC(CO)(CO)CO)CNC(CO)(CO)CO; OCC(NCCCN
    C(CO)(CO)CO)(CO)CO; OCC(CO)(CO)NCCCNC(CO
    )(CO)CO    		 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
    142 B6M 3 C23 H45 N5 O14 InChI=1S/C23H45N5O14/c24-
    2-7-13(32)15(34)10(27)21(
    37-7)41-19-9(4-30)39-23(1
    7(19)36)42-20-12(31)5(25)
    1-6(26)18(20)40-22-11(28)
    16(35)14(33)8(3-29)38-22/
    h5-23,29-36H,1-4,24-28H2/
    t5-,6-,7+,8-,9+,10-,11-,1
    2+,13+,14-,15-,16+,17-,18
    -,19+,20+,21+,22-,23-/m1/
    s1;
    UOZODPSAJZTQNH-JMVAARTISA-N    		 NC[CH]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)
    O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O
    [CH](CO)[CH](O)[CH](O)[CH]4N)[CH](N)[CH]
    (O)[CH]1O; C1C(C(C(C(C1N)OC2C(C(C(C(O2)C
    O)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)
    O)O)N)O)O)N; NC[C@@H]1O[C@@H](O[C@@H]2[C
    @@H](O)[C@H](O[C@H]2CO)O[C@H]3[C@@H](O)[
    C@H](N)C[C@@H](N)[C@H]3O[C@H]4O[C@H](CO)
    [C@@H](O)[C@@H](O)[C@H]4N)[C@H](N)[C@@H]
    (O)[C@H]1O; C1[C@H]([C@@H]([C@@H]([C@@H]
    ([C@@H]1N)O[C@@H]2[C@@H]([C@@H]([C@@H]([
    C@H](O2)CO)O)O)N)O[C@@H]3[C@@H]([C@H]([C
    @@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@
    @H](O4)CN)O)O)N)O)O)N; C1(OC(C(C(C1N)O)O
    )CO)OC2C(CC(N)C(C2OC3OC(C(C3O)OC4C(N)C(C
    (C(CN)O4)O)O)CO)O)N    		 (1R,2S,3S,4R,6R)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-L-altropyranosyl)-beta-L-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-allopyranoside
    143 BA 154 Ba InChI=1S/Ba/q+2;
    XDFCIPNJCBUZJN-UHFFFAOYSA-N    		 [Ba++]; [Ba+2] BARIUM ION
    144 BDG 3 C6 H14 N2 O4 InChI=1S/C6H14N2O4/c7-1-2
    -4(9)5(10)3(8)6(11)12-2/h
    2-6,9-11H,1,7-8H2/t2-,3-,
    4-,5-,6+/m1/s1;
    SQTHUUHOUPJYLK-UKFBFLRUSA-N    		 NC[CH]1O[CH](O)[CH](N)[CH](O)[CH]1O; C(C
    1C(C(C(C(O1)O)N)O)O)N; C([C@@H]1[C@H]([C
    @@H]([C@H]([C@H](O1)O)N)O)O)N; NC[C@H]1O
    [C@H](O)[C@H](N)[C@@H](O)[C@@H]1O; OC1C(
    O)C(OC(O)C1N)CN    		 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranose;
    O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE;
    2,6-diamino-2,6-dideoxy-alpha-D-glucose;
    2,6-diamino-2,6-dideoxy-D-glucose;
    2,6-diamino-2,6-dideoxy-glucose
    145 BDR
    ZINC000003860713    		 2 C5 H10 O5 InChI=1S/C5H10O5/c6-1-2-3
    (7)4(8)5(9)10-2/h2-9H,1H2
    /t2-,3-,4-,5-/m1/s1;
    HMFHBZSHGGEWLO-TXICZTDVSA-N    		 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O; C(C1
    C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH](O)
    [CH]1O; C([C@@H]1[C@H]([C@H]([C@@H](O1)O
    )O)O)O; OC1C(OC(O)C1O)CO    		 beta-D-ribofuranose;
    beta-D-ribose;
    D-ribose;
    ribose;
    BETA-D-RIBOFURANOSYL
    146 BER
    CHEMBL295124
    DB04115
    ZINC000003779067    		 2 C20 H18 N O4 InChI=1S/C20H18NO4/c1-22-
    17-4-3-12-7-16-14-9-19-18
    (24-11-25-19)8-13(14)5-6-
    21(16)10-15(12)20(17)23-2
    /h3-4,7-10H,5-6,11H2,1-2H
    3/q+1;
    YBHILYKTIRIUTE-UHFFFAOYSA-N    		 COc1ccc2cc-3[n+](cc2c1OC)CCc4c3cc5c(c4)O
    CO5; O1c2c(OC1)cc5c(c2)c4cc3ccc(OC)c(OC)
    c3c[n+]4CC5; COc1ccc2cc3c4cc5OCOc5cc4CC[
    n+]3cc2c1OC    		 BERBERINE
    147 BFT
    ZINC000038792239    		 1 C19 H25 N4 O6 P S InChI=1S/C19H25N4O6PS/c1-
    13(23(12-24)11-16-10-21-1
    4(2)22-18(16)20)17(8-9-29
    -30(26,27)28)31-19(25)15-
    6-4-3-5-7-15/h3-7,10,12-1
    3,17H,8-9,11H2,1-2H3,(H2,
    20,21,22)(H2,26,27,28)/t1
    3-,17+/m0/s1;
    ZVFWYYRSRJTRQB-SUMWQHHRSA-N    		 Cc1ncc(c(n1)N)CN(C=O)C(C)C(CCOP(=O)(O)O)
    SC(=O)c2ccccc2; O=P(O)(O)OCCC(SC(=O)c1cc
    ccc1)C(N(C=O)Cc2cnc(nc2N)C)C; C[CH]([CH]
    (CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc(
    C)nc2N)C=O; C[C@@H]([C@@H](CCO[P](O)(O)=
    O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O    		 S-BENZOYLTHIAMINE O-MONOPHOSPHATE;
    BENFOTIAMINE
    148 BLS
    CHEMBL476894
    ZINC000003594207    		 20 C17 H26 N8 O5 InChI=1S/C17H26N8O5/c1-24
    (16(20)21)6-4-9(18)8-12(2
    6)22-10-2-3-13(30-14(10)1
    5(27)28)25-7-5-11(19)23-1
    7(25)29/h2-3,5,7,9-10,13-
    14H,4,6,8,18H2,1H3,(H3,20
    ,21)(H,22,26)(H,27,28)(H2
    ,19,23,29)/t9-,10-,13+,14
    -/m0/s1;
    CXNPLSGKWMLZPZ-ZNIXKSQXSA-N    		 CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@
    @H]1C(O)=O)N2C=CC(=NC2=O)N)C(N)=N; [H]/N
    =C(\N)/N(C)CC[C@@H](CC(=O)N[C@H]1C=C[C@@
    H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N; CN(
    CC[CH](N)CC(=O)N[CH]1C=C[CH](O[CH]1C(O)=
    O)N2C=CC(=NC2=O)N)C(N)=N; [H]N=C(N)N(C)C
    CC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O
    )N)N; O=C1N=C(N)C=CN1C2OC(C(=O)O)C(C=C2)
    NC(=O)CC(N)CCN(C(=[N@H])N)C    		 BLASTICIDIN S
    149 BME
    CHEMBL254951
    DB03345
    ZINC000008216595    		 2 C2 H6 O S InChI=1S/C2H6OS/c3-1-2-4/
    h3-4H,1-2H2;
    DGVVWUTYPXICAM-UHFFFAOYSA-N    		 C(CS)O; OCCS BETA-MERCAPTOETHANOL
    150 BR 14 Br InChI=1S/BrH/h1H/p-1;
    CPELXLSAUQHCOX-UHFFFAOYSA-M    		 [Br-] BROMIDE ION
    151 BTN
    CHEMBL857
    DB00121
    ZINC000035024346    		 3 C10 H16 N2 O3 S InChI=1S/C10H16N2O3S/c13-
    8(14)4-2-1-3-7-9-6(5-16-7
    )11-10(15)12-9/h6-7,9H,1-
    5H2,(H,13,14)(H2,11,12,15
    )/t6-,7-,9-/m0/s1;
    YBJHBAHKTGYVGT-ZKWXMUAHSA-N    		 OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12; OC(
    =O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12; O
    =C1NC2C(SCC2N1)CCCCC(=O)O; C1C2C(C(S1)CC
    CCC(=O)O)NC(=O)N2; C1[C@H]2[C@@H]([C@@H]
    (S1)CCCCC(=O)O)NC(=O)N2    		 BIOTIN
    152 C
    CHEMBL307679
    DB03403
    ZINC000003861744    		 67 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    IERHLVCPSMICTF-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C(
    C(O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[
    C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H
    ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H
    ]([C@H](O2)COP(=O)(O)O)O)O; O=C1N=C(N)C=
    CN1C2OC(C(O)C2O)COP(=O)(O)O    		 CYTIDINE-5'-MONOPHOSPHATE
    153 C2E
    CHEMBL1231573
    ZINC000072319544    		 11 C20 H24 N10 O14 P2 InChI=1S/C20H24N10O14P2/c
    21-19-25-13-7(15(33)27-19
    )23-3-29(13)17-9(31)11-5(
    41-17)1-39-45(35,36)44-12
    -6(2-40-46(37,38)43-11)42
    -18(10(12)32)30-4-24-8-14
    (30)26-20(22)28-16(8)34/h
    3-6,9-12,17-18,31-32H,1-2
    H2,(H,35,36)(H,37,38)(H3,
    21,25,27,33)(H3,22,26,28,
    34)/t5-,6-,9-,10-,11-,12-
    ,17-,18-/m1/s1;
    PKFDLKSEZWEFGL-MHARETSRSA-N    		 O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2
    c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O
    )O)N; c1nc2c(n1C3C(C4C(O3)COP(=O)(OC5C(C
    OP(=O)(O4)O)OC(C5O)n6cnc7c6N=C(NC7=O)N)O
    )O)N=C(NC2=O)N; c1nc2c(n1[C@H]3[C@@H]([C
    @H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](
    CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c
    6N=C(NC7=O)N)O)O)N=C(NC2=O)N; NC1=Nc2n(c
    nc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5
    [CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]
    3O)n6cnc7C(=O)NC(=Nc67)N; NC1=Nc2n(cnc2C
    (=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]
    5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C
    @H]4[C@H]3O)n6cnc7C(=O)NC(=Nc67)N    		 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one);
    c-di-GMP;
    Cyclic diguanosine monophosphate
    154 CA
    DB14577    		 198 Ca InChI=1S/Ca/q+2;
    BHPQYMZQTOCNFJ-UHFFFAOYSA-N    		 [Ca++]; [Ca+2] CALCIUM ION
    155 CAC 4 C2 H6 As O2 InChI=1S/C2H7AsO2/c1-3(2,
    4)5/h1-2H3,(H,4,5)/p-1;
    OGGXGZAMXPVRFZ-UHFFFAOYSA-M    		 C[As](=O)(C)[O-]; C[As](C)([O-])=O; [O-]
    [As](=O)(C)C    		 CACODYLATE ION;
    dimethylarsinate
    156 CAD
    CHEMBL1231644
    DB02994    		 1 C2 H7 As O2 InChI=1S/C2H7AsO2/c1-3(2,
    4)5/h1-2H3,(H,4,5);
    OGGXGZAMXPVRFZ-UHFFFAOYSA-N    		 O=[As](O)(C)C; C[As](=O)(C)O; C[As](C)(O
    )=O    		 CACODYLIC ACID;
    HYDROXYDIMETHYLARSINE OXIDE
    157 CAI
    CHEMBL1231649
    DB11383    		 1 C42 H67 N O16 InChI=1S/C42H67NO16/c1-21
    (2)16-32(47)57-40-25(6)53
    -34(20-42(40,8)50)58-37-2
    4(5)54-41(36(49)35(37)43(
    9)10)59-38-27(14-15-44)17
    -22(3)28(46)12-13-29-30(5
    6-29)18-23(4)52-33(48)19-
    31(39(38)51-11)55-26(7)45
    /h12-13,15,21-25,27,29-31
    ,34-41,49-50H,14,16-20H2,
    1-11H3/b13-12+/t22-,23-,2
    4-,25+,27+,29+,30+,31-,34
    +,35-,36-,37-,38+,39+,40+
    ,41+,42-/m1/s1;
    FQVHOULQCKDUCY-OGHXVOSASA-N    		 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2O[
    C@H]2/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H
    ]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](
    C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O4)[C@@
    H]([C@H]3O)N(C)C)OC(C)=O; CC1CC(C(C(C(CC
    (=O)OC(CC2C(O2)C=CC1=O)C)OC(=O)C)OC)OC3C
    (C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)
    (C)O)N(C)C)O)CC=O; O=C(OC1C(O)(C)CC(OC1C
    )OC4C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C)CC
    3OC3C=CC(=O)C(C)CC2CC=O)C(O)C4N(C)C)C)CC
    (C)C; CO[CH]1[CH](CC(=O)O[CH](C)C[CH]2O[
    CH]2C=CC(=O)[CH](C)C[CH](CC=O)[CH]1O[CH]
    3O[CH](C)[CH](O[CH]4C[C](C)(O)[CH](OC(=O
    )CC(C)C)[CH](C)O4)[CH]([CH]3O)N(C)C)OC(C
    )=O; C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H]
    (CC(=O)O[C@@H](C[C@H]2[C@@H](O2)\C=C\C1=
    O)C)OC(=O)C)OC)O[C@H]3[C@@H]([C@H]([C@@H
    ]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](
    O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O    		 CARBOMYCIN A
    158 CBV
    ZINC000031490606    		 7 C9 H13 Br N3 O8 P InChI=1S/C9H13BrN3O8P/c10
    -3-1-13(9(16)12-7(3)11)8-
    6(15)5(14)4(21-8)2-20-22(
    17,18)19/h1,4-6,8,14-15H,
    2H2,(H2,11,12,16)(H2,17,1
    8,19)/t4-,5-,6-,8-/m1/s1;
    KOHPTSGPCYTYFB-UAKXSSHOSA-N    		 NC1=NC(=O)N(C=C1Br)[C@@H]2O[C@H](CO[P](O
    )(O)=O)[C@@H](O)[C@H]2O; C1=C(C(=NC(=O)N
    1C2C(C(C(O2)COP(=O)(O)O)O)O)N)Br; C1=C(C
    (=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)C
    OP(=O)(O)O)O)O)N)Br; NC1=NC(=O)N(C=C1Br)
    [CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O;
    BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)
    (O)O)N    		 5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE)
    159 CD 14 Cd InChI=1S/Cd/q+2;
    WLZRMCYVCSSEQC-UHFFFAOYSA-N    		 [Cd++]; [Cd+2] CADMIUM ION
    160 CDP
    CHEMBL425252
    DB04555
    ZINC000008215624    		 1 C9 H15 N3 O11 P2 InChI=1S/C9H15N3O11P2/c10
    -5-1-2-12(9(15)11-5)8-7(1
    4)6(13)4(22-8)3-21-25(19,
    20)23-24(16,17)18/h1-2,4,
    6-8,13-14H,3H2,(H,19,20)(
    H2,10,11,15)(H2,16,17,18)
    /t4-,6-,7-,8-/m1/s1;
    ZWIADYZPOWUWEW-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[C@@H]2O[
    C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)
    [C@H]2O; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O
    )N=C(N)C=C1)C(O)C2O; C1=CN(C(=O)N=C1N)[C
    @H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O
    )OP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[CH]2O
    [CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH
    ]2O    		 CYTIDINE-5'-DIPHOSPHATE
    161 CH1
    CHEMBL480328
    ZINC000031440313    		 1 C9 H16 N3 O13 P3 InChI=1S/C9H16N3O13P3/c10
    -7-1-2-12(9(14)11-7)8-6(1
    3)3-5(23-8)4-22-27(18,19)
    25-28(20,21)24-26(15,16)1
    7/h1-2,5-6,8,13H,3-4H2,(H
    ,18,19)(H,20,21)(H2,10,11
    ,14)(H2,15,16,17)/t5-,6+,
    8+/m0/s1;
    CHKFLBOLYREYDO-SHYZEUOFSA-N    		 C1[C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)
    CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O; NC1
    =NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=
    O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]2O; NC
    1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)C[CH]2O; C1C(OC(C1
    O)N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(
    =O)(O)O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2
    OC(N1C(=O)N=C(N)C=C1)C(O)C2    		 3'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
    162 CIR
    CHEMBL444814
    DB00155
    ZINC000001532614    		 2 C6 H13 N3 O3 InChI=1S/C6H13N3O3/c7-4(5
    (10)11)2-1-3-9-6(8)12/h4H
    ,1-3,7H2,(H,10,11)(H3,8,9
    ,12)/t4-/m0/s1;
    RHGKLRLOHDJJDR-BYPYZUCNSA-N    		 C(C[C@@H](C(=O)O)N)CNC(=O)N; O=C(O)C(N)C
    CCNC(=O)N; N[C@@H](CCCNC(N)=O)C(O)=O; C(
    CC(C(=O)O)N)CNC(=O)N; N[CH](CCCNC(N)=O)C
    (O)=O    		 CITRULLINE
    163 CL
    DB14547    		 180 Cl InChI=1S/ClH/h1H/p-1;
    VEXZGXHMUGYJMC-UHFFFAOYSA-M    		 [Cl-] CHLORIDE ION
    164 CLM
    CHEMBL130
    DB00446
    ZINC000000113382    		 25 C11 H12 Cl2 N2 O5 InChI=1S/C11H12Cl2N2O5/c1
    2-10(13)11(18)14-8(5-16)9
    (17)6-1-3-7(4-2-6)15(19)2
    0/h1-4,8-10,16-17H,5H2,(H
    ,14,18)/t8-,9-/m1/s1;
    WIIZWVCIJKGZOK-RKDXNWHRSA-N    		 c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)
    [O-]; OC[CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(
    cc1)[N+]([O-])=O; c1cc(ccc1[C@H]([C@@H](
    CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]; OC[C@@H
    ](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([
    O-])=O; ClC(Cl)C(=O)NC(C(O)c1ccc([N+]([O
    -])=O)cc1)CO    		 CHLORAMPHENICOL
    165 CLY
    CHEMBL1753
    DB01190
    ZINC000004038341    		 5 C18 H33 Cl N2 O5 S InChI=1S/C18H33ClN2O5S/c1
    -5-6-10-7-11(21(3)8-10)17
    (25)20-12(9(2)19)16-14(23
    )13(22)15(24)18(26-16)27-
    4/h9-16,18,22-24H,5-8H2,1
    -4H3,(H,20,25)/t9-,10+,11
    -,12+,13-,14+,15+,16+,18+
    /m0/s1;
    KDLRVYVGXIQJDK-AWPVFWJPSA-N    		 CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)C
    l)[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O; CC
    CC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O
    )O)C(C)Cl; CCC[C@@H]1C[C@H]([N@@](C1)C)C
    (=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([
    C@H](O2)SC)O)O)O)[C@H](C)Cl; ClC(C)C(NC(
    =O)C1N(C)CC(CCC)C1)C2OC(SC)C(O)C(O)C2O;
    CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H
    ](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)
    [C@H]2O    		 CLINDAMYCIN
    166 CMG
    CHEMBL269881
    DB02407
    ZINC000003873285    		 1 C12 H17 N5 O InChI=1S/C12H17N5O/c13-12
    -16-10-9(14-7-15-10)11(17
    -12)18-6-8-4-2-1-3-5-8/h7
    -8H,1-6H2,(H3,13,14,15,16
    ,17);
    MWGXGTJJAOZBNW-UHFFFAOYSA-N    		 n2c1c(ncn1)c(nc2N)OCC3CCCCC3; Nc1nc2[nH]
    cnc2c(OCC3CCCCC3)n1; c1[nH]c2c(n1)c(nc(n
    2)N)OCC3CCCCC3    		 6-O-CYCLOHEXYLMETHYL GUANINE
    167 CNC 5 C63 H89 Co N14 O14 P InChI=1S/C62H90N13O14P.CN
    .Co/c1-29-20-39-40(21-30(
    29)2)75(28-70-39)57-52(84
    )53(41(27-76)87-57)89-90(
    85,86)88-31(3)26-69-49(83
    )18-19-59(8)37(22-46(66)8
    0)56-62(11)61(10,25-48(68
    )82)36(14-17-45(65)79)51(
    74-62)33(5)55-60(9,24-47(
    67)81)34(12-15-43(63)77)3
    8(71-55)23-42-58(6,7)35(1
    3-16-44(64)78)50(72-42)32
    (4)54(59)73-56;1-2;/h20-2
    1,23,28,31,34-37,41,52-53
    ,56-57,76,84H,12-19,22,24
    -27H2,1-11H3,(H15,63,64,6
    5,66,67,68,69,71,72,73,74
    ,77,78,79,80,81,82,83,85,
    86);;/q;;+3/p-1/t31-,34-,
    35-,36-,37+,41-,52-,53-,5
    6?,57+,59-,60+,61+,62+;;/
    m1../s1;
    SYZBZQWSWIJYAR-UVKKECPRSA-M    		 C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2
    [N]([Co++]C#N)C1=C(C)C3=NC(=CC4=NC(=C(C)
    C5=N[C]2(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)
    [C](C)(CC(N)=O)[CH]4CCC(N)=O)C(C)(C)[CH]
    3CCC(N)=O)O[P](O)(=O)O[CH]6[CH](O)[CH](O
    [CH]6CO)n7cnc8cc(C)c(C)cc78; C[C@H](CNC(
    =O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@](
    [Co++]C#N)C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N
    [C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O
    )[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C
    )[C@@H]3CCC(N)=O)O[P](O)(=O)O[C@H]6[C@@H
    ](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78
    ; NC(=O)CC1(C)C2=C(C)C=3C(CCC(N)=O)C(C)(
    CC(N)=O)C4(C)N=3[Co+2]35(C#N)N2=C(C=C2n3
    c(C(CCC(N)=O)C2(C)C)c(C)c2n5C4C(CC(N)=O)
    C2(C)CCC(=O)NCC(C)OP(=O)(O)OC2C(CO)OC(n3
    cnc4cc(C)c(C)cc43)C2O)C1CCC(N)=O; Cc1cc2
    c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C
    )CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co+2]89(
    N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)C(C2CCC(
    =O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)C)C)C#N)
    CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; Cc1cc
    2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H]
    (O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O)CC[C
    @@]4([C@H](C5[C@]6([C@@]([C@@H](C7=[N]6[
    Co+2]89(N5C4=C(C1=[N]8C(=CC2=[N]9C(=C7C)
    [C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C([C@@H
    ]1CCC(=O)N)(C)C)C)C#N)CCC(=O)N)(C)CC(=O)
    N)C)CC(=O)N)C)O    		 CYANOCOBALAMIN
    168 CNY
    ZINC000098208752    		 4 C23 H44 N6 O12 InChI=1S/C23H44N6O12/c24-
    2-7-13(31)15(33)10(28)21(
    36-7)40-19-9-4-29-11-16(3
    4)14(32)8(3-25)37-22(11)3
    9-18-6(27)1-5(26)12(30)20
    (18)41-23(38-9)17(19)35/h
    5-23,29-35H,1-4,24-28H2/t
    5-,6+,7+,8-,9-,10-,11-,12
    +,13-,14-,15-,16-,17-,18-
    ,19-,20-,21-,22-,23+/m1/s
    1;
    DXIORKRGAWCDSD-LSWIJEOBSA-N    		 C1[C@H]([C@@H]([C@@H]2[C@@H]([C@H]1N)O[C
    @@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O
    )NC[C@@H]4[C@H]([C@H]([C@@H](O4)O2)O)O[C
    @@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)
    O)N)O)N; C1C(C(C2C(C1N)OC3C(C(C(C(O3)CN)
    O)O)NCC4C(C(C(O4)O2)O)OC5C(C(C(C(O5)CN)O
    )O)N)O)N; NC[CH]1O[CH](O[CH]2[CH](O)[CH]
    3O[CH]2CN[CH]4[CH](O)[CH](O)[CH](CN)O[CH
    ]4O[CH]5[CH](N)C[CH](N)[CH](O)[CH]5O3)[C
    H](N)[CH](O)[CH]1O; O1C(CN)C(O)C(O)C2NCC
    5OC(OC3C(OC12)C(N)CC(N)C3O)C(O)C5OC4OC(C
    N)C(O)C(O)C4N; NC[C@@H]1O[C@H](O[C@H]2[C
    @@H](O)[C@H]3O[C@@H]2CN[C@@H]4[C@@H](O)[
    C@H](O)[C@@H](CN)O[C@@H]4O[C@@H]5[C@@H](
    N)C[C@@H](N)[C@H](O)[C@H]5O3)[C@H](N)[C@
    @H](O)[C@@H]1O    		 13,15-DIAMINO-2-(AMINOMETHYL)-3,4,9,12-TETRAHYDROXYHEXADECAHYDRO-2H-7,10-EPOXYPYRANO[2,3-B][1,10,4]BENZODIOXAZACYCLODODECIN-8-YL 2,6-DIAMINO-2,6-DIDEOXYHEXOPYRANOSIDE;
    CYCLIC NEOMYCIN
    169 CO
    DB14205    		 16 Co InChI=1S/Co/q+2;
    XLJKHNWPARRRJB-UHFFFAOYSA-N    		 [Co+2]; [Co++] COBALT (II) ION
    170 CPF
    CHEMBL8
    DB00537
    ZINC000000020220    		 2 C17 H18 F N3 O3 InChI=1S/C17H18FN3O3/c18-
    13-7-11-14(8-15(13)20-5-3
    -19-4-6-20)21(10-1-2-10)9
    -12(16(11)22)17(23)24/h7-
    10,19H,1-6H2,(H,23,24);
    MYSWGUAQZAJSOK-UHFFFAOYSA-N    		 OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C
    1=O; O=C(O)C=3C(=O)c1c(cc(c(F)c1)N2CCNCC
    2)N(C=3)C4CC4; c1c2c(cc(c1F)N3CCNCC3)N(C
    =C(C2=O)C(=O)O)C4CC4    		 1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID;
    ciprofloxacin
    171 CPT
    DB00515    		 21 Cl2 H6 N2 Pt InChI=1S/2ClH.2H3N.Pt/h2*
    1H;2*1H3;/q;;;;+2/p-2;
    LXZZYRPGZAFOLE-UHFFFAOYSA-L    		 [NH3][Pt]([NH3])(Cl)Cl; [Pt](N)(N)(Cl)Cl
    ; N|[Pt](|N)(Cl)Cl    		 Cisplatin;
    diammine(dichloro)platinum
    172 CS 58 Cs InChI=1S/Cs/q+1;
    NCMHKCKGHRPLCM-UHFFFAOYSA-N    		 [Cs+] CESIUM ION
    173 CTC
    CHEMBL404520
    DB09093
    ZINC000019701769    		 1 C22 H23 Cl N2 O8 InChI=1S/C22H23ClN2O8/c1-
    21(32)7-6-8-15(25(2)3)17(
    28)13(20(24)31)19(30)22(8
    ,33)18(29)11(7)16(27)12-1
    0(26)5-4-9(23)14(12)21/h4
    -5,7-8,15,26,28-29,32-33H
    ,6H2,1-3H3,(H2,24,31)/t7-
    ,8-,15-,21-,22-/m0/s1;
    CYDMQBQPVICBEU-XRNKAMNCSA-N    		 C[C@]1(c2c(ccc(c2C(=O)C3=C([C@]4([C@@H](
    C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)
    C)O)O)O)Cl)O; Clc1c4c(c(O)cc1)C(=O)C3=C(
    O)C2(O)C(=O)C(=C(O)C(N(C)C)C2CC3C4(O)C)C
    (=O)N; CC1(c2c(ccc(c2C(=O)C3=C(C4(C(CC31
    )C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)O;
    CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)
    C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)ccc(Cl)c4[
    C@@]3(C)O; CN(C)[CH]1[CH]2C[CH]3C(=C(O)[
    C]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)ccc(
    Cl)c4[C]3(C)O    		 7-CHLOROTETRACYCLINE
    174 CTI
    CHEMBL13045
    DB17024
    ZINC000003872044    		 2 C21 H18 N O4 InChI=1S/C21H18NO4/c1-22-
    10-16-13(6-7-17(23-2)21(1
    6)24-3)14-5-4-12-8-18-19(
    26-11-25-18)9-15(12)20(14
    )22/h4-10H,11H2,1-3H3/q+1;
    LLEJIEBFSOEYIV-UHFFFAOYSA-N    		 COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1O
    C; O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c
    (OC)c(OC)cc5; C[n+]1cc2c(ccc(c2OC)OC)c3c
    1c4cc5c(cc4cc3)OCO5    		 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;
    chelerythrine
    175 CTP
    CHEMBL223533
    DB02431
    ZINC000003861746    		 12 C9 H16 N3 O14 P3 InChI=1S/C9H16N3O14P3/c10
    -5-1-2-12(9(15)11-5)8-7(1
    4)6(13)4(24-8)3-23-28(19,
    20)26-29(21,22)25-27(16,1
    7)18/h1-2,4,6-8,13-14H,3H
    2,(H,19,20)(H,21,22)(H2,1
    0,11,15)(H2,16,17,18)/t4-
    ,6-,7-,8-/m1/s1;
    PCDQPRRSZKQHHS-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)OP(=O)(O)O)O)O; C1=CN(C(=O)N=C1N)
    [C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(
    O)O[P@](=O)(O)OP(=O)(O)O)O)O; NC1=NC(=O)
    N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[CH](O)[CH]2O; O=P(O)(O)OP
    (=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1
    )C(O)C2O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H]
    (CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O
    )[C@@H](O)[C@H]2O    		 CYTIDINE-5'-TRIPHOSPHATE
    176 CTY
    CHEMBL1741
    DB01211
    ZINC000085534098    		 2 C38 H69 N O13 InChI=1S/C38H69NO13/c1-15
    -26-38(10,45)31(42)21(4)2
    8(40)19(2)17-37(9,47-14)3
    3(52-35-29(41)25(39(11)12
    )16-20(3)48-35)22(5)30(23
    (6)34(44)50-26)51-27-18-3
    6(8,46-13)32(43)24(7)49-2
    7/h19-27,29-33,35,41-43,4
    5H,15-18H2,1-14H3/t19-,20
    -,21+,22+,23-,24+,25+,26-
    ,27+,29-,30+,31-,32+,33-,
    35+,36-,37-,38-/m1/s1;
    AGOYDEPGAOXOCK-KCBOHYOISA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@
    @](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@
    @H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C
    )C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H
    ](O)[C@]1(C)O)OC; CC[C@@H]1[C@@]([C@@H](
    [C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C
    @@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]
    ([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@
    H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O;
    CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(
    OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[
    CH](C)C[CH]([CH]3O)N(C)C)[C](C)(C[CH](C)
    C(=O)[CH](C)[CH](O)[C]1(C)O)OC; CCC1C(C(
    C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(
    O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C
    )OC)C)C)O)(C)O; O=C3OC(CC)C(O)(C)C(O)C(C
    (=O)C(C)CC(OC)(C)C(OC1OC(C)CC(N(C)C)C1O)
    C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C    		 CLARITHROMYCIN
    177 CYS
    CHEMBL863
    DB00151
    ZINC000000895042    		 1 C3 H7 N O2 S InChI=1S/C3H7NO2S/c4-2(1-
    7)3(5)6/h2,7H,1,4H2,(H,5,
    6)/t2-/m0/s1;
    XUJNEKJLAYXESH-REOHCLBHSA-N    		 N[CH](CS)C(O)=O; C([C@@H](C(=O)O)N)S; N[
    C@@H](CS)C(O)=O; O=C(O)C(N)CS; C(C(C(=O)
    O)N)S    		 CYSTEINE
    178 CYY
    CHEMBL264001
    ZINC000100068225    		 2 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-2-1
    -3(8)5(10)6(11)4(2)9/h2-6
    ,9-11H,1,7-8H2/t2-,3+,4+,
    5-,6-;
    DTFAJAKTSMLKAT-JDCCYXBGSA-N    		 N[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@H]1
    O; OC1C(N)CC(N)C(O)C1O; C1C(C(C(C(C1N)O)
    O)O)N; C1[C@H]([C@@H](C([C@@H]([C@H]1N)O
    )O)O)N; N[CH]1C[CH](N)[CH](O)[CH](O)[CH]
    1O    		 2-DEOXYSTREPTAMINE
    179 D2C 1 C21 H25 Cl N2 O7 InChI=1S/C21H25ClN2O7/c1-
    24(2)15-6-5-7-11(17(27)10
    (6)19(29)14(20(15)30)21(2
    3)31)18(28)13-9(25)4-3-8(
    22)12(13)16(7)26/h3-4,6-7
    ,10-11,14-18,25-28H,5H2,1
    -2H3,(H2,23,31)/t6-,7+,10
    -,11+,14+,15+,16+,17+,18-
    /m1/s1;
    DMSXRSJJYGANOR-VAVXRSHRSA-N    		 CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4c(ccc
    (c4C(C3C([C@@H]2C(=O)C(C1=O)C(=O)N)O)O)O
    )Cl)O; CN(C)C1C2CC3C(c4c(ccc(c4C(C3C(C2C
    (=O)C(C1=O)C(=O)N)O)O)O)Cl)O; CN(C)[CH]1
    [CH]2C[CH]3[CH](O)c4c(Cl)ccc(O)c4[CH](O)
    [CH]3[CH](O)[CH]2C(=O)[CH](C(N)=O)C1=O;
    O=C1C4C(C(N(C)C)C(=O)C1C(=O)N)CC3C(C(O)c
    2c(c(Cl)ccc2O)C3O)C4O; CN(C)[C@H]1[C@@H]
    2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4[C@H](O)
    [C@@H]3[C@@H](O)[C@@H]2C(=O)[C@H](C(N)=O
    )C1=O    		 (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETHYLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,3,4,4A,5,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-CARBOXAMIDE
    180 D2X
    CHEMBL1232068
    ZINC000013520374    		 2 C12 H18 N3 O8 P2 S InChI=1S/C12H17N3O8P2S/c1
    -8-11(3-4-22-25(20,21)23-
    24(17,18)19)26-7-15(8)6-1
    0-5-13-9(2)14-12(10)16/h5
    ,7H,3-4,6H2,1-2H3,(H3-,13
    ,14,16,17,18,19,20,21)/p+
    1;
    FBFAORFKQFQJGN-UHFFFAOYSA-O    		 Cc1c(sc[n+]1Cc2cnc(nc2O)C)CCOP(=O)(O)OP(
    =O)(O)O; Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O
    [P](O)(O)=O)c2C)c(O)n1; O=P(O)(O)OP(=O)(
    O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)O; Cc1c(
    sc[n+]1Cc2cnc(nc2O)C)CCO[P@@](=O)(O)OP(=
    O)(O)O; Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)O
    [P](O)(O)=O)c2C)c(O)n1    		 3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    181 DAI 8 C24 H25 N O3 InChI=1S/C24H25NO3/c1-2-3
    -8-13-25-22(27)20-19-15-9
    -4-6-11-17(15)24(14-26,21
    (20)23(25)28)18-12-7-5-10
    -16(18)19/h4-7,9-12,19-21
    ,26H,2-3,8,13-14H2,1H3/t1
    9-,20-,21+,24+/m0/s1;
    ZXWOIFZYPFUNNQ-VMIIQTFKSA-N    		 CCCCCN1C(=O)[C@H]2C3c4ccccc4C(CO)([C@H]2
    C1=O)c5ccccc35; CCCCCN1C(=O)[C@H]2C3c4cc
    ccc4C([C@H]2C1=O)(c5c3cccc5)CO; CCCCCN1C
    (=O)C2C3c4ccccc4C(C2C1=O)(c5c3cccc5)CO;
    O=C1N(C(=O)C5C1C4c2c(cccc2)C5(c3ccccc34)
    CO)CCCCC; CCCCCN1C(=O)[CH]2C3c4ccccc4C(C
    O)([CH]2C1=O)c5ccccc35    		 (3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO-4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE;
    (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-AZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE
    182 DCT
    CHEMBL1201384
    ZINC000013516800    		 4 C9 H16 N3 O12 P3 InChI=1S/C9H16N3O12P3/c10
    -7-3-4-12(9(13)11-7)8-2-1
    -6(22-8)5-21-26(17,18)24-
    27(19,20)23-25(14,15)16/h
    3-4,6,8H,1-2,5H2,(H,17,18
    )(H,19,20)(H2,10,11,13)(H
    2,14,15,16)/t6-,8+/m0/s1;
    ARLKCWCREKRROD-POYBYMJQSA-N    		 C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2
    C=CC(=NC2=O)N; C1C[C@@H](O[C@@H]1CO[P@](
    =O)(O)O[P@](=O)(O)OP(=O)(O)O)N2C=CC(=NC2
    =O)N; NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P]
    (O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2; NC1=N
    C(=O)N(C=C1)[C@H]2CC[C@@H](CO[P@@](O)(=O
    )O[P@@](O)(=O)O[P](O)(O)=O)O2    		 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE
    183 DGP
    CHEMBL477487
    DB04457
    ZINC000001730395    		 11 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    10-13-8-7(9(17)14-10)12-3
    -15(8)6-1-4(16)5(22-6)2-2
    1-23(18,19)20/h3-6,16H,1-
    2H2,(H2,18,19,20)(H3,11,1
    3,14,17)/t4-,5+,6+/m0/s1;
    LTFMZDNNPPEQNG-KVQBGUIXSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
    ; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C
    @@H](CO[P](O)(O)=O)O3; NC1=Nc2n(cnc2C(=O
    )N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3;
    c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2
    =O)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO
    P(=O)(O)O)O)N=C(NC2=O)N    		 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
    184 DGT
    CHEMBL477486
    DB02181
    ZINC000008215755    		 2 C10 H16 N5 O13 P3 InChI=1S/C10H16N5O13P3/c1
    1-10-13-8-7(9(17)14-10)12
    -3-15(8)6-1-4(16)5(26-6)2
    -25-30(21,22)28-31(23,24)
    27-29(18,19)20/h3-6,16H,1
    -2H2,(H,21,22)(H,23,24)(H
    2,18,19,20)(H3,11,13,14,1
    7)/t4-,5+,6+/m0/s1;
    HAAZLUGHYHWQIW-KVQBGUIXSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP
    (=O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=
    O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O3; NC1=Nc2n(cnc2C(=O
    )N1)[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)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=
    O)CC3O; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)
    CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)
    N=C(NC2=O)N    		 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
    185 DHF
    CHEMBL46294
    DB02015
    ZINC000004228265    		 1 C19 H21 N7 O6 InChI=1S/C19H21N7O6/c20-1
    9-25-15-14(17(30)26-19)23
    -11(8-22-15)7-21-10-3-1-9
    (2-4-10)16(29)24-12(18(31
    )32)5-6-13(27)28/h1-4,12,
    21H,5-8H2,(H,24,29)(H,27,
    28)(H,31,32)(H4,20,22,25,
    26,30)/t12-/m0/s1;
    OZRNSSUDZOLUSN-LBPRGKRZSA-N    		 NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)
    N[CH](CCC(O)=O)C(O)=O)N1; O=C(O)C(NC(=O)
    c1ccc(cc1)NCC2=NC=3C(=O)N=C(NC=3NC2)N)CC
    C(=O)O; c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O
    )NCC2=NC3=C(NC2)NC(=NC3=O)N; c1cc(ccc1C(
    =O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=C(NC
    2)NC(=NC3=O)N; NC1=NC(=O)C2=C(NCC(=N2)CN
    c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N
    1    		 DIHYDROFOLIC ACID
    186 DI0
    CHEMBL1237072
    DB00954
    ZINC000096095661    		 5 C42 H78 N2 O14 InChI=1S/C42H78N2O14/c1-1
    5-29-42(10,49)37-24(4)32(
    43-30(56-37)21-52-17-16-5
    0-13)22(2)19-40(8,48)36(5
    8-39-33(45)28(44(11)12)18
    -23(3)53-39)25(5)34(26(6)
    38(47)55-29)57-31-20-41(9
    ,51-14)35(46)27(7)54-31/h
    22-37,39,43,45-46,48-49H,
    15-21H2,1-14H3/t22-,23-,2
    4+,25+,26-,27+,28+,29-,30
    -,31+,32+,33-,34+,35+,36-
    ,37-,39+,40-,41-,42-/m1/s
    1;
    WLOHNSSYAXHWNR-DWIOZXRMSA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@
    @](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@
    @H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C
    )C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](CO
    CCOC)O[C@H]([C@H]4C)[C@]1(C)O; CC[C@@H]1
    [C@@]([C@H]2[C@H]([C@H]([C@@H](C[C@@]([C
    @@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]
    3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@
    H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O
    )C)N[C@H](O2)COCCOC)C)(C)O; CCC1C(C2C(C(
    C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)
    (C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC
    (O2)COCCOC)C)(C)O; CC[CH]1OC(=O)[CH](C)[
    CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[C
    H](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C
    )C)[C](C)(O)C[CH](C)[CH]4N[CH](COCCOC)O[
    CH]([CH]4C)[C]1(C)O; COC1(C)CC(OC(C1O)C)
    OC3C(C)C(=O)OC(CC)C(C)(O)C2C(C)C(NC(O2)C
    OCCOC)C(CC(C(C3C)OC4C(C(CC(O4)C)N(C)C)O)
    (C)O)C    		 Dirithromycin;
    (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethy l-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7 -yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
    187 DKM 2 C20 H21 F N4 O4 S InChI=1S/C20H21FN4O4S/c1-
    22(2)12-6-24(7-13(12)26)1
    6-11(21)4-10-15-17(16)23(
    3)5-9-8-30-19(25(9)15)14(
    18(10)27)20(28)29/h4,8,12
    -13,26H,5-7H2,1-3H3,(H,28
    ,29)/t12-,13-/m0/s1;
    JHSMWPKZVMQLKB-STQMWFEESA-N    		 CN1CC2=CSC3=C(C(=O)c4cc(c(c1c4N23)N5CC(C
    (C5)O)N(C)C)F)C(=O)O; CN(C)[CH]1CN(C[CH]
    1O)c2c(F)cc3C(=O)C(=C4SC=C5CN(C)c2c3[N]4
    5)C(O)=O; CN(C)[C@H]1CN(C[C@@H]1O)c2c(F)
    cc3C(=O)C(=C4SC=C5CN(C)c2c3[N@@]45)C(O)=
    O; N5(c1c4c2N3C(=C(C(=O)c2cc1F)C(=O)O)SC
    =C3CN4C)CC(O)C(C5)N(C)C; CN1CC2=CSC3=C(C
    (=O)c4cc(c(c1c4N23)N5C[C@@H]([C@H](C5)O)
    N(C)C)F)C(=O)O    		 5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid
    188 DMS
    CHEMBL504
    DB01093
    ZINC000005224188    		 1 C2 H6 O S InChI=1S/C2H6OS/c1-4(2)3/
    h1-2H3;
    IAZDPXIOMUYVGZ-UHFFFAOYSA-N    		 C[S](C)=O; sulfinyldimethane; CS(=O)C DIMETHYL SULFOXIDE
    189 DOD
    CHEMBL1232306    		 34 D2 O InChI=1S/H2O/h1H2/i/hD2;
    XLYOFNOQVPJJNP-ZSJDYOACSA-N    		 O([2H])[2H]; [2H]O[2H] DEUTERATED WATER
    190 DOL
    CHEMBL1200937
    DB01764
    ZINC000003917540    		 13 C34 H50 N4 O9 S InChI=1S/C34H50N4O9S/c1-7
    -37(8-2)16-17-48(44,45)28
    -13-15-38-31(28)34(43)47-
    32(22(3)4)24(6)11-12-29(4
    1)35-14-9-10-23(5)18-25(3
    9)19-26(40)20-30-36-27(21
    -46-30)33(38)42/h9-12,18,
    21-22,24-25,28,31-32,39H,
    7-8,13-17,19-20H2,1-6H3,(
    H,35,41)/b10-9+,12-11+,23
    -18+/t24-,25-,28-,31-,32-
    /m1/s1;
    SUYRLXYYZQTJHF-VMBLUXKRSA-N    		 CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)
    O[C@@H]([C@@H](\C=C\C(=O)NC/C=C/C(=C/[C@
    H](CC(=O)Cc3nc(co3)C2=O)O)/C)C)C(C)C; CC
    N(CC)CCS(=O)(=O)C1CCN2C1C(=O)OC(C(C=CC(=
    O)NCC=CC(=CC(CC(=O)Cc3nc(co3)C2=O)O)C)C)
    C(C)C; CCN(CC)CC[S](=O)(=O)[C@@H]1CCN2[C
    @H]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)
    NC/C=C/C(=C/[C@@H](O)CC(=O)Cc3occ(n3)C2=
    O)C; CCN(CC)CC[S](=O)(=O)[CH]1CCN2[CH]1C
    (=O)O[CH](C(C)C)[CH](C)C=CC(=O)NCC=CC(=C
    [CH](O)CC(=O)Cc3occ(n3)C2=O)C; O=S(=O)(C
    CN(CC)CC)C3CCN2C(=O)c1nc(oc1)CC(=O)CC(O)
    C=C(C=CCNC(=O)C=CC(C)C(OC(=O)C23)C(C)C)C    		 5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROPYL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23.2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8,14,23-TETRAONE;
    DALFOPRISTIN
    191 DSH
    CHEMBL538693
    ZINC000005163039    		 2 C13 H20 N6 O3 S InChI=1S/C13H20N6O3S/c14-
    2-1-3-23-4-7-9(20)10(21)1
    3(22-7)19-6-18-8-11(15)16
    -5-17-12(8)19/h5-7,9-10,1
    3,20-21H,1-4,14H2,(H2,15,
    16,17)/t7-,9-,10-,13-/m1/
    s1;
    FUSRAALGPJJIRO-QYVSTXNMSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCCN)O)O)
    N; NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23; NCCCSC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23; n2c1c(ncnc1n(c
    2)C3OC(C(O)C3O)CSCCCN)N; c1nc(c2c(n1)n(c
    n2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O
    )O)N    		 5'-S-(3-aminopropyl)-5'-thioadenosine
    192 DTP
    CHEMBL335538
    DB03222
    ZINC000008215662    		 5 C10 H16 N5 O12 P3 InChI=1S/C10H16N5O12P3/c1
    1-9-8-10(13-3-12-9)15(4-1
    4-8)7-1-5(16)6(25-7)2-24-
    29(20,21)27-30(22,23)26-2
    8(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;
    SUYVUBYJARFZHO-RRKCRQDMSA-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)[CH]3C[CH](O)[CH](CO[
    P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3; c1n
    c(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=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
    193 DV4 1 C22 H28 N8 O4 InChI=1S/C22H28N8O4/c1-14
    (31)24-16-10-17(29(3)12-1
    6)21(33)27-18-13-30(4)20(
    26-18)22(34)23-8-5-6-19(3
    2)25-15-7-9-28(2)11-15/h7
    ,9-13H,5-6,8H2,1-4H3,(H,2
    3,34)(H,24,31)(H,25,32)(H
    ,27,33);
    LQGDWGRHWDPWIC-UHFFFAOYSA-N    		 c2(C(=O)NCCCC(=O)Nc1ccn(C)c1)n(cc(n2)NC(
    c3cc(cn3C)NC(C)=O)=O)C; Cn1ccc(NC(=O)CCC
    NC(=O)c2nc(NC(=O)c3cc(NC(C)=O)cn3C)cn2C)
    c1; CC(=O)Nc1cc(n(c1)C)C(=O)Nc2cn(c(n2)C
    (=O)NCCCC(=O)Nc3ccn(c3)C)C    		 4-{[4-(acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-N-{4-[(1-methyl-1H-pyrrol-3-yl)amino]-4-oxobutyl}-1H-imidazole-2-carboxamide
    194 DX4
    CHEMBL727
    DB00352
    ZINC000006382803    		 4 C5 H5 N5 S InChI=1S/C5H5N5S/c6-5-9-3
    -2(4(11)10-5)7-1-8-3/h1H,
    (H4,6,7,8,9,10,11);
    WYWHKKSPHMUBEB-UHFFFAOYSA-N    		 S=C1c2ncnc2N=C(N1)N; NC1=Nc2[nH]cnc2C(=S
    )N1; c1[nH]c2c(n1)C(=S)NC(=N2)N    		 2-amino-1,9-dihydro-6H-purine-6-thione
    195 E7X 2 C16 H25 N7 O6 InChI=1S/C16H25N7O6/c17-8
    (16(27)28)1-2-22(3-4-24)5
    -9-11(25)12(26)15(29-9)23
    -7-21-10-13(18)19-6-20-14
    (10)23/h6-9,11-12,15,24-2
    6H,1-5,17H2,(H,27,28)(H2,
    18,19,20)/t8-,9+,11+,12+,
    15+/m0/s1;
    OHBJWDDPDJOYBP-OPYVMVOTSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCO)CC[CH]
    ([NH3+])C([O-])=O)[CH](O)[CH]3O; c1nc(c2
    c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)
    CN(CC[C@@H](C(=O)[O-])[NH3+])CCO)O)O)N;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCO)CC[
    C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]3O;
    c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O
    )[O-])[NH3+])CCO)O)O)N    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-azaniumyl-butanoate
    196 EDE
    ZINC000098208823    		 3 C34 H59 N11 O10 InChI=1S/C34H59N11O10/c35
    -17-25(45-33(53)27(48)18-
    42-29(49)15-23(37)20-8-10
    -21(46)11-9-20)32(52)44-2
    4(34(54)55)6-3-5-22(36)26
    (47)16-30(50)43-19-31(51)
    41-14-4-13-40-12-2-1-7-28
    (38)39/h8-11,22-27,40,46-
    48H,1-7,12-19,35-37H2,(H3
    ,38,39)(H,41,51)(H,42,49)
    (H,43,50)(H,44,52)(H,45,5
    3)(H,54,55)/t22-,23-,24+,
    25-,26+,27-/m0/s1;
    WEPSNLBXXUYQJF-LQXCWRENSA-N    		 O=C(NCCCNCCCCC(=[N@H])N)CNC(=O)CC(O)C(N)
    CCCC(C(=O)O)NC(=O)C(NC(=O)C(O)CNC(=O)CC(
    N)c1ccc(O)cc1)CN; NC[CH](NC(=O)[CH](O)CN
    C(=O)C[CH](N)c1ccc(O)cc1)C(=O)N[CH](CCC[
    CH](N)[CH](O)CC(=O)NCC(=O)NCCCNCCCCC(N)=
    N)C(O)=O; [H]N=C(CCCCNCCCNC(=O)CNC(=O)CC
    (C(CCCC(C(=O)O)NC(=O)C(CN)NC(=O)C(CNC(=O
    )CC(c1ccc(cc1)O)N)O)N)O)N; [H]/N=C(\CCCC
    NCCCNC(=O)CNC(=O)C[C@H]([C@H](CCC[C@H](C
    (=O)O)NC(=O)[C@H](CN)NC(=O)[C@H](CNC(=O)
    C[C@@H](c1ccc(cc1)O)N)O)N)O)/N; NC[C@H](
    NC(=O)[C@@H](O)CNC(=O)C[C@H](N)c1ccc(O)c
    c1)C(=O)N[C@H](CCC[C@H](N)[C@H](O)CC(=O)
    NCC(=O)NCCCNCCCCC(N)=N)C(O)=O    		 EDEINE B
    197 EDO
    CHEMBL457299
    ZINC000005224354    		 119 C2 H6 O2 InChI=1S/C2H6O2/c3-1-2-4/
    h3-4H,1-2H2;
    LYCAIKOWRPUZTN-UHFFFAOYSA-N    		 OCCO; C(CO)O 1,2-ETHANEDIOL;
    ETHYLENE GLYCOL
    198 EDS
    CHEMBL1650559
    DB12615
    ZINC000068150640    		 2 C25 H48 N6 O10 InChI=1S/C25H48N6O10/c1-2
    5(37)11-38-24(18(35)21(25
    )29-2)41-20-15(31-22(36)1
    6(33)5-6-26)9-14(28)19(17
    (20)34)40-23-13(27)4-3-12
    (39-23)10-30-7-8-32/h3,13
    -21,23-24,29-30,32-35,37H
    ,4-11,26-28H2,1-2H3,(H,31
    ,36)/t13-,14+,15-,16+,17+
    ,18-,19-,20+,21-,23-,24-,
    25+/m1/s1;
    IYDYFVUFSPQPPV-PEXOCOHZSA-N    		 CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C
    (O3)CNCCO)N)N)NC(=O)C(CCN)O)O; CN[C@@H]1
    [C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[C@@H
    ](O)[C@H](O[C@H]3OC(=CC[C@H]3N)CNCCO)[C@
    @H](N)C[C@H]2NC(=O)[C@@H](O)CCN; CN[CH]1
    [CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[CH]
    (O[CH]3OC(=CC[CH]3N)CNCCO)[CH](N)C[CH]2N
    C(=O)[CH](O)CCN; C1(C(NC(=O)C(CCN)O)CC(C
    (C1O)OC2C(CC=C(O2)CNCCO)N)N)OC3C(C(NC)C(
    O)(CO3)C)O; C[C@@]1(CO[C@@H]([C@@H]([C@H
    ]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H
    ]2O)O[C@@H]3[C@@H](CC=C(O3)CNCCO)N)N)NC(
    =O)[C@H](CCN)O)O    		 (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-y l]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide;
    plazomicin
    199 EEM 1 C15 H23 N6 O5 Se InChI=1S/C15H22N6O5Se/c1-
    27(3-2-7(16)15(24)25)4-8-
    10(22)11(23)14(26-8)21-6-
    20-9-12(17)18-5-19-13(9)2
    1/h5-8,10-11,14,22-23H,2-
    4,16H2,1H3,(H2-,17,18,19,
    24,25)/p+1/t7-,8+,10+,11+
    ,14+,27-/m0/s1;
    GGJFWMOVUFBSIN-FCKMPRQPSA-O    		 C[Se+](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](
    O)[CH]1O)n2cnc3c(N)ncnc23; C[Se@@+](CC[C
    @H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O)n2cnc3c(N)ncnc23; C[Se+](CCC(C(=O)O)
    N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; C[Se@@
    +](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2cnc3c2ncnc3N)O)O; O=C(O)C(N
    )CC[Se+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3
    O    		 [(3S)-3-amino-4-hydroxy-4-oxo-butyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-methyl-selanium;
    Se-ADENOSYLSELENOMETHIONINE
    200 EGD
    ZINC000002016764    		 2 C3 H9 N3 InChI=1S/C3H9N3/c1-2-6-3(
    4)5/h2H2,1H3,(H4,4,5,6);
    KEWLVUBYGUZFKX-UHFFFAOYSA-N    		 [H]N=C(N)NCC; CCNC(N)=N; [N@H]=C(N)NCC;
    [H]/N=C(\N)/NCC    		 N-ETHYLGUANIDINE
    Reference:
  • Chengxin Zhang, P. Lydia Freddolino (2023) FURNA: a database for function annotations of RNA structures, bioRxiv 2023.12.19.572314.

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