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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    13801 AM 0 Am InChI=1S/Am/q+3;
    LXQXZNRPTYVCNG-UHFFFAOYSA-N    		 [Am+3] AMERICIUM ION
    13802 AM0
    CHEMBL271131
    ZINC000029136121    		 1 C25 H23 N7 O3 InChI=1S/C25H23N7O3/c1-33
    -20-13-17(14-21(34-2)22(2
    0)35-3)28-23-26-15-27-24(
    31-23)32-19-12-8-7-11-18(
    19)30-25(32)29-16-9-5-4-6
    -10-16/h4-15H,1-3H3,(H,29
    ,30)(H,26,27,28,31);
    OYDJAYPDIUTXRU-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)Nc2ncnc(n2)n3c4ccccc4n
    c3Nc5ccccc5; COc1cc(Nc2ncnc(n2)n3c(Nc4cc
    ccc4)nc5ccccc35)cc(OC)c1OC; O(c1cc(cc(OC
    )c1OC)Nc2ncnc(n2)n3c5ccccc5nc3Nc4ccccc4)
    C    		 N-phenyl-1-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}-1H-benzimidazol-2-amine
    13803 AM1
    CHEMBL12442    		 6 C8 H10 N2 O5 InChI=1S/C8H10N2O5/c1-3-4
    (2-5(9)7(11)12)6(8(13)14)
    10-15-3/h5H,2,9H2,1H3,(H,
    11,12)(H,13,14);
    JDNMYUBSFDGCSX-UHFFFAOYSA-N    		 Cc1c(c(no1)C(=O)O)CC(C(=O)O)N; O=C(O)c1n
    oc(c1CC(C(=O)O)N)C; Cc1onc(C(O)=O)c1CC(N
    )C(O)=O    		 (S)-2-AMINO-3-(3-CARBOXY-5-METHYLISOXAZOL-4-YL)PROPIONIC ACID;
    ACPA
    13804 AM2
    CHEMBL1230961
    DB04626
    ZINC000008214486    		 14 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
    13805 AM3
    DB07367
    ZINC000038377610    		 4 C15 H28 N2 O5 InChI=1S/C15H28N2O5/c1-2-
    3-4-5-6-7-8-16-15-17-10(9
    -22-15)11(18)12(19)13(20)
    14(17)21/h10-14,18-21H,2-
    9H2,1H3/b16-15-/t10-,11+,
    12+,13-,14+/m1/s1;
    QJILQIWQVOAQBB-FOERHGQSSA-N    		 N(=C1\OCC2N1C(O)C(O)C(O)C2O)\CCCCCCCC; C
    CCCCCCCN=C1OC[C@@H]2[C@H](O)[C@H](O)[C@@
    H](O)[C@H](O)N12; CCCCCCCC/N=C\1/N2[C@H]
    (CO1)[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O;
    CCCCCCCCN=C1OC[CH]2[CH](O)[CH](O)[CH](O
    )[CH](O)N12; CCCCCCCCN=C1N2C(CO1)C(C(C(C
    2O)O)O)O    		 (3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
    13806 AM4
    CHEMBL186483
    DB07368
    ZINC000001706264    		 1 C8 H10 N2 O2 S InChI=1S/C8H10N2O2S/c1-13
    (11,12)7-4-2-6(3-5-7)8(9)
    10/h2-5H,1H3,(H3,9,10);
    ANPBNAUKOUYEGJ-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccc(cc1)C(N)=N; O=S(=O)(c1
    ccc(C(=[N@H])N)cc1)C; CS(=O)(=O)c1ccc(cc
    1)C(=N)N    		 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE
    13807 AM5
    CHEMBL408070
    ZINC000053206577    		 1 C31 H30 F3 N7 O2 InChI=1S/C31H30F3N7O2/c1-
    20-6-7-21(28(42)37-24-5-3
    -4-22(17-24)31(32,33)34)1
    6-27(20)29(43)38-25-18-35
    -30(36-19-25)39-23-8-10-2
    6(11-9-23)41-14-12-40(2)1
    3-15-41/h3-11,16-19H,12-1
    5H2,1-2H3,(H,37,42)(H,38,
    43)(H,35,36,39);
    JZLAJYOZJKREKH-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)NC(=O)c2cc(c(cc2)C)C(=
    O)Nc3cnc(nc3)Nc4ccc(cc4)N5CCN(C)CC5; Cc1
    ccc(cc1C(=O)Nc2cnc(nc2)Nc3ccc(cc3)N4CCN(
    CC4)C)C(=O)Nc5cccc(c5)C(F)(F)F; CN1CCN(C
    C1)c2ccc(Nc3ncc(NC(=O)c4cc(ccc4C)C(=O)Nc
    5cccc(c5)C(F)(F)F)cn3)cc2    		 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
    13808 AM6
    CHEMBL271140
    ZINC000053059129    		 1 C32 H32 F3 N7 O2 InChI=1S/C32H32F3N7O2/c1-
    20-7-8-23(38-29(43)26-5-4
    -6-28(21(26)2)32(33,34)35
    )17-27(20)30(44)39-24-18-
    36-31(37-19-24)40-22-9-11
    -25(12-10-22)42-15-13-41(
    3)14-16-42/h4-12,17-19H,1
    3-16H2,1-3H3,(H,38,43)(H,
    39,44)(H,36,37,40);
    YNJXLRWECIJSPA-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc(NC(=O)c4cc(NC(=O
    )c5cccc(c5C)C(F)(F)F)ccc4C)cn3)cc2; Cc1c
    cc(cc1C(=O)Nc2cnc(nc2)Nc3ccc(cc3)N4CCN(C
    C4)C)NC(=O)c5cccc(c5C)C(F)(F)F; FC(F)(F)
    c1cccc(c1C)C(=O)Nc2cc(c(cc2)C)C(=O)Nc3cn
    c(nc3)Nc4ccc(cc4)N5CCN(C)CC5    		 2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
    13809 AM7
    CHEMBL505896    		 2 C35 H35 F N4 O5 InChI=1S/C35H35FN4O5/c1-3
    9-34(19-24-7-4-3-5-8-24)3
    8-23-27(35(39)41)25-9-10-
    31(28(36)20-25)45-30-11-1
    2-37-29-22-33(32(42-2)21-
    26(29)30)44-16-6-13-40-14
    -17-43-18-15-40/h3-5,7-12
    ,20-23H,6,13-19H2,1-2H3;
    PEGWVOKOYYAQEV-UHFFFAOYSA-N    		 CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3c
    c(c(c4)OCCCN5CCOCC5)OC)Cc6ccccc6; COc1cc
    2c(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=
    O)ccnc2cc1OCCCN6CCOCC6; O=C1N(C(=NC=C1c5
    ccc(Oc4ccnc3cc(OCCCN2CCOCC2)c(OC)cc34)c(
    F)c5)Cc6ccccc6)C    		 2-benzyl-5-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-3-methylpyrimidin-4(3H)-one
    13810 AM8
    DB07369
    ZINC000016052528    		 1 C23 H22 Cl N3 O3 S InChI=1S/C23H22ClN3O3S/c1
    -13-14(2)22(25-15(13)3)12
    -20-19-11-18(8-9-21(19)26
    -23(20)28)31(29,30)27(4)1
    7-7-5-6-16(24)10-17/h5-11
    ,25H,12H2,1-4H3;
    YMJLSOJLEXWATP-UHFFFAOYSA-N    		 Cc1c(c([nH]c1C)CC2=C3C=C(C=CC3=NC2=O)S(=
    O)(=O)N(C)c4cccc(c4)Cl)C; CN(c1cccc(Cl)c
    1)[S](=O)(=O)C2=CC3=C(Cc4[nH]c(C)c(C)c4C
    )C(=O)N=C3C=C2; Clc1cccc(c1)N(C)S(=O)(=O
    )C4=CC=2C(=NC(=O)C=2Cc3c(c(c(n3)C)C)C)C=
    C4    		 N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide
    13811 AM9
    CHEMBL410295
    ZINC000053214756    		 1 C31 H30 N8 O InChI=1S/C31H30N8O/c1-20-
    7-6-8-21(2)27(20)39-29(40
    )24-19-32-30(35-28(24)38-
    26-10-5-4-9-25(26)34-31(3
    8)39)33-22-11-13-23(14-12
    -22)37-17-15-36(3)16-18-3
    7/h4-14,19H,15-18H2,1-3H3
    ,(H,32,33,35);
    BHJJWVDKNXABFS-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(c5nc6cccc
    c6n5c4n3)c7c(C)cccc7C)cc2; Cc1cccc(c1N2c
    3nc4ccccc4n3-c5c(cnc(n5)Nc6ccc(cc6)N7CCN
    (CC7)C)C2=O)C; O=C3N(c1c(cccc1C)C)c6nc7c
    cccc7n6c2nc(ncc23)Nc4ccc(cc4)N5CCN(C)CC5    		 6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one
    13812 AMA 0 C13 H19 N2 O9 P InChI=1/C13H19N2O9P/c1-7-
    11(18)9(8(4-14-7)6-24-25(
    21,22)23)5-15-13(2,12(19)
    20)3-10(16)17/h4,15,18H,3
    ,5-6H2,1-2H3,(H,16,17)(H,
    19,20)(H2,21,22,23)/t13-/
    m0/s1/f/h16,19,21-22H;
    ZFKRUCNEKPIDBK-LDTOWYNPDC    		 Cc1ncc(CO[P](O)(O)=O)c(CN[C@@](C)(CC(O)=
    O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C
    NC(C)(CC(=O)O)C(=O)O)O; Cc1c(c(c(cn1)COP
    (=O)(O)O)CN[C@@](C)(CC(=O)O)C(=O)O)O; O=
    C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)CC(
    =O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(CC
    (O)=O)C(O)=O)c1O    		 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-2-METHYL-SUCCINIC ACID;
    N-PYRIDOXYL-2-METHYLASPARTIC ACID-5-MONOPHOSPHATE
    13813 AMB
    CHEMBL295971
    DB03611    		 0 C5 H9 N O3 InChI=1S/C5H9NO3/c1-9-3-2
    -4(6)5(7)8/h2-4H,6H2,1H3,
    (H,7,8)/b3-2-/t4-/m0/s1;
    HLOPMQJRUIOMJO-SWOZAWMQSA-N    		 CO\C=C/[C@H](N)C(O)=O; O=C(O)C(/C=C\OC)N
    ; COC=C[CH](N)C(O)=O; COC=CC(C(=O)O)N; C
    O\C=C/[C@@H](C(=O)O)N    		 L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID
    13814 AMC
    DB02435    		 2 C7 H16 N InChI=1S/C7H15N/c8-6-7-4-
    2-1-3-5-7/h7H,1-6,8H2/p+1;
    AVKNGPAMCBSNSO-UHFFFAOYSA-O    		 C1CCC(CC1)C[NH3+]; [NH3+]CC1CCCCC1 AMINOMETHYLCYCLOHEXANE
    13815 AMD
    ZINC000058639124    		 0 C14 H19 N6 O9 P InChI=1S/C14H19N6O9P/c15-
    6(1-10(22)23)14(24)29-30(
    25,26)27-3-8-7(21)2-9(28-
    8)20-5-19-11-12(16)17-4-1
    8-13(11)20/h4-9,21H,1-3,1
    5H2,(H,22,23)(H,25,26)(H2
    ,16,17,18)/t6-,7-,8+,9+/m
    0/s1;
    HIZUKUAUIJEUGQ-RBXMUDONSA-N    		 N[C@@H](CC(O)=O)C(=O)O[P@](O)(=O)OC[C@H]
    1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23; N[CH
    ](CC(O)=O)C(=O)O[P](O)(=O)OC[CH]1O[CH](C
    [CH]1O)n2cnc3c(N)ncnc23; c1nc(c2c(n1)n(c
    n2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O
    C(=O)[C@H](CC(=O)O)N)O)N; O=C(O)CC(N)C(=
    O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O;
    c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O
    C(=O)C(CC(=O)O)N)O)N    		 ASPARTYL-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
    13816 AME
    DB01646
    ZINC000001529501    		 19 C7 H13 N O3 S InChI=1S/C7H13NO3S/c1-5(9
    )8-6(7(10)11)3-4-12-2/h6H
    ,3-4H2,1-2H3,(H,8,9)(H,10
    ,11)/t6-/m0/s1;
    XUYPXLNMDZIRQH-LURJTMIESA-N    		 CC(=O)NC(CCSC)C(=O)O; CC(=O)N[C@@H](CCSC
    )C(=O)O; O=C(NC(C(=O)O)CCSC)C; CSCC[C@H]
    (NC(C)=O)C(O)=O; CSCC[CH](NC(C)=O)C(O)=O    		 N-ACETYLMETHIONINE
    13817 AMF
    DB07370
    ZINC000053683014    		 6 C15 H28 N2 O4 S InChI=1S/C15H28N2O4S/c1-2
    -3-4-5-6-7-8-16-15-17-10(
    9-22-15)11(18)12(19)13(20
    )14(17)21/h10-14,18-21H,2
    -9H2,1H3/b16-15-/t10-,11-
    ,12+,13-,14+/m1/s1;
    HXWFEIXEWVGTGU-KRIYVDMXSA-N    		 CCCCCCCCN=C1SC[CH]2[CH](O)[CH](O)[CH](O)
    [CH](O)N12; N(=C1\SCC2N1C(O)C(O)C(O)C2O)
    \CCCCCCCC; CCCCCCCCN=C1N2[C@H](CS1)[C@H]
    ([C@@H]([C@H]([C@@H]2O)O)O)O; CCCCCCCCN=
    C1N2C(CS1)C(C(C(C2O)O)O)O; CCCCCCCCN=C1S
    C[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](
    O)N12    		 (3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
    13818 AMG
    CHEMBL467773
    DB02100
    ZINC000004262102    		 62 C7 H14 O6 InChI=1S/C7H14O6/c1-12-7-
    6(11)5(10)4(9)3(2-8)13-7/
    h3-11H,2H2,1H3/t3-,4+,5+,
    6-,7+/m1/s1;
    HOVAGTYPODGVJG-PZRMXXKTSA-N    		 OC1C(O)C(O)C(OC1OC)CO; CO[C@@H]1[C@@H]([
    C@H]([C@H]([C@H](O1)CO)O)O)O; CO[CH]1O[C
    H](CO)[CH](O)[CH](O)[CH]1O; COC1C(C(C(C(
    O1)CO)O)O)O; CO[C@H]1O[C@H](CO)[C@H](O)[
    C@H](O)[C@H]1O    		 methyl alpha-D-galactopyranoside;
    ALPHA-METHYL-D-GALACTOSIDE;
    methyl alpha-D-galactoside;
    methyl D-galactoside;
    methyl galactoside
    13819 AMH
    CHEMBL877
    DB00302
    ZINC000100071256    		 11 C8 H15 N O2 InChI=1S/C8H15NO2/c9-5-6-
    1-3-7(4-2-6)8(10)11/h6-7H
    ,1-5,9H2,(H,10,11)/t6-,7-;
    GYDJEQRTZSCIOI-LJGSYFOKSA-N    		 O=C(O)C1CCC(CN)CC1; NC[C@@H]1CC[C@H](CC1
    )C(O)=O; C1CC(CCC1CN)C(=O)O; NC[CH]1CC[C
    H](CC1)C(O)=O    		 TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID
    13820 AMI
    CHEMBL1230969
    DB04404
    ZINC000033821203    		 20 C9 H16 N2 O4 InChI=1S/C9H16N2O4/c1-11(
    2)9-10-5-7(14)6(13)4(3-12
    )8(5)15-9/h4-8,12-14H,3H2
    ,1-2H3/t4-,5-,6-,7-,8+/m1
    /s1;
    MKJAYSJDHSEFRI-PVFLNQBWSA-N    		 CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H
    ]2O1)CO)O)O; CN(C)C1=NC2C(C(C(C2O1)CO)O)
    O; N1=C(OC2C1C(O)C(O)C2CO)N(C)C; CN(C)C1
    =N[CH]2[CH](O)[CH](O)[CH](CO)[CH]2O1; CN
    (C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO
    )[C@@H]2O1    		 ALLOSAMIZOLINE
    13821 AMJ
    CHEMBL58322
    ZINC000029562604    		 1 C13 H18 N2 O3 InChI=1S/C13H18N2O3/c1-10
    (16)15-12(9-18-2)13(17)14
    -8-11-6-4-3-5-7-11/h3-7,1
    2H,8-9H2,1-2H3,(H,14,17)(
    H,15,16)/t12-/m0/s1;
    VPPJLAIAVCUEMN-LBPRGKRZSA-N    		 O=C(NC(C(=O)NCc1ccccc1)COC)C; CC(=O)NC(C
    OC)C(=O)NCc1ccccc1; COC[C@H](NC(C)=O)C(=
    O)NCc1ccccc1; COC[CH](NC(C)=O)C(=O)NCc1c
    cccc1; CC(=O)N[C@@H](COC)C(=O)NCc1ccccc1    		 N~2~-acetyl-N-benzyl-O-methyl-L-serinamide
    13822 AML
    DB02045
    ZINC000001586308    		 2 C5 H13 N InChI=1S/C5H13N/c1-2-3-4-
    5-6/h2-6H2,1H3;
    DPBLXKKOBLCELK-UHFFFAOYSA-N    		 NCCCCC; CCCCCN AMYLAMINE
    13823 AMM
    ZINC000195809084    		 1 C8 H19 N O3 Si InChI=1S/C8H19NO3Si/c1-7(
    2)3-8(4-10)5-13(11,12)6-9
    /h4,7-8,11-12H,3,5-6,9H2,
    1-2H3/t8-/m0/s1;
    ZZKRIEGAOOCWBS-QMMMGPOBSA-N    		 CC(C)CC(C[Si](CN)(O)O)C=O; CC(C)C[CH](C[
    Si](O)(O)CN)C=O; CC(C)C[C@H](C[Si](O)(O)
    CN)C=O; O=CC(CC(C)C)C[Si](O)(O)CN; CC(C)
    C[C@H](C[Si](CN)(O)O)C=O    		 (2S)-2-{[(AMINOMETHYL)(DIHYDROXY)SILYL]METHYL}-4-METHYLPENTANAL
    13824 AMN
    ZINC000005884110    		 3 C12 H22 N2 O8 InChI=1S/C12H22N2O8/c1-5(
    15)14-8-6(16)3-12(21-2,11
    (19)20)22-10(8)9(18)7(17)
    4-13/h6-10,16-18H,3-4,13H
    2,1-2H3,(H,14,15)(H,19,20
    )/t6-,7+,8+,9+,10+,12+/m0
    /s1;
    LMLQOZLLZRAPEM-MIDKXNQYSA-N    		 O=C(O)C1(OC)OC(C(O)C(O)CN)C(NC(=O)C)C(O)
    C1; CC(=O)NC1C(CC(OC1C(C(CN)O)O)(C(=O)O)
    OC)O; CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O
    1)[CH](O)[CH](O)CN)C(O)=O; CC(=O)N[C@@H]
    1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CN)O)
    O)(C(=O)O)OC)O; CO[C@@]1(C[C@H](O)[C@@H]
    (NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CN)C(
    O)=O    		 methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETYL-ALPHA-D-NEURAMINIC ACID;
    methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 5-acetamido-9-amino-3,5,9-trideoxy-D-glycero-galacto-non-2-ulosidonic acid
    13825 AMO
    DB01895
    ZINC000031976613    		 6 C14 H19 N6 O10 P InChI=1S/C14H19N6O10P/c15
    -5(1-7(21)22)14(25)30-31(
    26,27)28-2-6-9(23)10(24)1
    3(29-6)20-4-19-8-11(16)17
    -3-18-12(8)20/h3-6,9-10,1
    3,23-24H,1-2,15H2,(H,21,2
    2)(H,26,27)(H2,16,17,18)/
    t5-,6+,9+,10+,13+/m0/s1;
    QPBSGQWTJLPZNF-VWJPMABRSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    C(=O)C(CC(=O)O)N)O)O)N; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O
    )(O)OC(=O)[C@H](CC(=O)O)N)O)O)N; N[CH](C
    C(O)=O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH]
    (O)[CH]1O)n2cnc3c(N)ncnc23; O=C(O)CC(N)C
    (=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O
    )C3O; N[C@@H](CC(O)=O)C(=O)O[P@](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N
    )ncnc23    		 ASPARTYL-ADENOSINE-5'-MONOPHOSPHATE
    13826 AMP
    CHEMBL752
    DB00131
    ZINC000003860156    		 2023 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
    13827 AMQ
    CHEMBL276815
    DB02057
    ZINC000002047472    		 19 C7 H10 N2 O4 InChI=1S/C7H10N2O4/c1-3-4
    (6(10)9-13-3)2-5(8)7(11)1
    2/h5H,2,8H2,1H3,(H,9,10)(
    H,11,12)/t5-/m0/s1;
    UUDAMDVQRQNNHZ-YFKPBYRVSA-N    		 Cc1c(c(no1)O)C[C@@H](C(=O)O)N; Cc1c(c(no
    1)O)CC(C(=O)O)N; Cc1onc(O)c1C[CH](N)C(O)
    =O; Cc1onc(O)c1C[C@H](N)C(O)=O; O=C(O)C(
    N)Cc1c(onc1O)C    		 (S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID;
    AMPA
    13828 AMR
    CHEMBL945
    DB00594
    ZINC000004340269    		 2 C6 H8 Cl N7 O InChI=1S/C6H8ClN7O/c7-2-4
    (9)13-3(8)1(12-2)5(15)14-
    6(10)11/h(H4,8,9,13)(H4,1
    0,11,14,15);
    XSDQTOBWRPYKKA-UHFFFAOYSA-N    		 c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N; NC(=N)
    NC(=O)c1nc(Cl)c(N)nc1N; Clc1nc(C(=O)NC(=
    [N@H])N)c(nc1N)N    		 3,5-DIAMINO-N-(AMINOIMINOMETHYL)-6-CHLOROPYRAZINECARBOXAMIDE;
    AMILORIDE
    13829 AMS
    DB04203    		 1 C6 H7 Hg N2 O2 S InChI=1S/C6H7N2O2S.Hg/c7-
    5-1-3-6(4-2-5)11(8,9)10;/
    h1,3-4H,7H2,(H2,8,9,10);;
    KGGLGSZFQPTPPT-UHFFFAOYSA-N    		 Nc1ccc(cc1[Hg])[S](N)(=O)=O; c1cc(c(cc1S
    (=O)(=O)N)[Hg])N; O=S(=O)(c1cc([Hg])c(N)
    cc1)N    		 3-MERCURI-4-AMINOBENZENESULFONAMIDE
    13830 AMT
    CHEMBL344760
    ZINC000008579603    		 3 C3 H4 N2 S InChI=1S/C3H4N2S/c4-3-5-1
    -2-6-3/h1-2H,(H2,4,5);
    RAIPHJJURHTUIC-UHFFFAOYSA-N    		 c1csc(n1)N; Nc1sccn1; n1ccsc1N 2-AMINOTHIAZOLE
    13831 AMU
    ZINC000004095908    		 37 C11 H19 N O8 InChI=1S/C11H19NO8/c1-4(1
    0(16)17)19-9-7(12-5(2)14)
    11(18)20-6(3-13)8(9)15/h4
    ,6-9,11,13,15,18H,3H2,1-2
    H3,(H,12,14)(H,16,17)/t4-
    ,6-,7-,8-,9-,11-/m1/s1;
    MNLRQHMNZILYPY-YVNCZSHWSA-N    		 C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1
    NC(C)=O)C(O)=O; O=C(O)C(OC1C(O)C(OC(O)C1
    NC(=O)C)CO)C; CC(C(=O)O)OC1C(C(OC(C1O)CO
    )O)NC(=O)C; C[C@@H](O[C@H]1[C@H](O)[C@@H
    ](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O; C[
    C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]
    ([C@H]1O)CO)O)NC(=O)C    		 N-acetyl-beta-muramic acid;
    N-acetyl-muramic acid;
    BETA-N-ACETYLMURAMIC ACID
    13832 AMV
    ZINC000058650293    		 13 C12 H21 N O8 InChI=1S/C12H21NO8/c1-5(1
    1(17)18)20-10-8(13-6(2)15
    )12(19-3)21-7(4-14)9(10)1
    6/h5,7-10,12,14,16H,4H2,1
    -3H3,(H,13,15)(H,17,18)/t
    5-,7-,8-,9-,10-,12-/m1/s1;
    UXEQYDNCHCKBIL-PKKPQKKZSA-N    		 CC(C(=O)O)OC1C(C(OC(C1O)CO)OC)NC(=O)C; C
    [C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H
    ]([C@H]1O)CO)OC)NC(=O)C; CO[CH]1O[CH](CO
    )[CH](O)[CH](O[CH](C)C(O)=O)[CH]1NC(C)=O
    ; O=C(O)C(OC1C(O)C(OC(OC)C1NC(=O)C)CO)C;
    CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H
    ](C)C(O)=O)[C@H]1NC(C)=O    		 methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside;
    METHYL 2-(ACETYLAMINO)-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSIDE;
    methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucoside;
    methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucoside;
    methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-glucoside
    13833 AMW 1 C10 H14 N5 O7 W InChI=1S/C10H12N5O4.2H2O.
    O.W/c11-8-5-9(13-2-12-8)1
    5(3-14-5)10-7(18)6(17)4(1
    -16)19-10;;;;/h2-4,6-7,10
    ,17-18H,1H2,(H2,11,12,13)
    ;2*1H2;;/q-1;;;;+3/p-2/t4
    -,6-,7-,10-;;;;/m1..../s1;
    FJSJQPRHXPUMLC-KWIZKVQNSA-L    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[W](O)(O
    )=O)[C@@H](O)[C@H]3O; O=[W](O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)CO[W](=O)(O)O)O)O)N; Nc1n
    cnc2n(cnc12)[CH]3O[CH](CO[W](O)(O)=O)[CH
    ](O)[CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@
    H]([C@@H]([C@H](O3)CO[W](=O)(O)O)O)O)N    		 ADENOSINE MONOTUNGSTATE
    13834 AMX
    ZINC000098208664    		 1 C23 H39 N8 O17 P3 InChI=1S/C23H39N8O17P3/c1
    -23(2,18(35)21(36)27-7-5-
    14(33)26-6-3-4-13(24)32)9
    -45-51(42,43)48-50(40,41)
    44-8-12-17(47-49(37,38)39
    )16(34)22(46-12)31-11-30-
    15-19(25)28-10-29-20(15)3
    1/h10-12,16-18,22,34-35H,
    3-9H2,1-2H3,(H2,24,32)(H,
    26,33)(H,27,36)(H,40,41)(
    H,42,43)(H2,25,28,29)(H2,
    37,38,39)/t12-,16-,17-,18
    +,22-/m1/s1;
    RMWCNISNSABOOL-GRFIIANRSA-N    		 CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1
    O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC(
    N)=O; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)N
    CCC(=O)NCCCC(=O)N)O; CC(C)(CO[P@](=O)(O)
    O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H]
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(
    =O)NCCC(=O)NCCCC(=O)N)O; CC(C)(CO[P](O)(
    =O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O
    [P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O
    )NCCC(=O)NCCCC(N)=O; O=C(N)CCCNC(=O)CCNC
    (=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC
    (n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O    		 AMIDOCARBOXYMETHYLDETHIA COENZYME *A
    13835 AMY
    ZINC000058638487    		 3 C27 H38 N2 O9 InChI=1S/C27H38N2O9/c1-6-
    7-8-10-19-24(38-21(31)13-
    15(2)3)17(5)37-27(35)22(1
    6(4)36-26(19)34)29-25(33)
    18-11-9-12-20(23(18)32)28
    -14-30/h9,11-12,14-17,19,
    22,24,32H,6-8,10,13H2,1-5
    H3,(H,28,30)(H,29,33)/t16
    -,17+,19+,22-,24-/m0/s1;
    ZVYMCLIDNNTNCL-BJDKEMKCSA-N    		 CCCCC[C@@H]1[C@H]([C@H](OC(=O)[C@H]([C@@
    H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O
    )CC(C)C; CCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC
    (=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C; CCCC
    C[CH]1[CH](OC(=O)CC(C)C)[CH](C)OC(=O)[CH
    ](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O; CC
    CCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@@H](C)O
    C(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@H](
    C)OC1=O; O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(
    C(OC(=O)CC(C)C)C(C(=O)OC2C)CCCCC)C    		 ANTIMYCIN
    13836 AMZ
    CHEMBL483849
    DB01700
    ZINC000004096500    		 61 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
    13837 AN0
    ZINC000004763049    		 12 C7 H13 N O3 InChI=1S/C7H13NO3/c1-3-4-
    6(7(10)11)8-5(2)9/h6H,3-4
    H2,1-2H3,(H,8,9)(H,10,11)
    /t6-/m0/s1;
    BSYFPUSAWVWWDG-LURJTMIESA-N    		 CCC[CH](NC(C)=O)C(O)=O; CCC[C@H](NC(C)=O
    )C(O)=O; CCCC(C(=O)O)NC(=O)C; CCC[C@@H](
    C(=O)O)NC(=O)C; O=C(NC(C(=O)O)CCC)C    		 N-ACETYL-L-NORVALINE
    13838 AN1
    DB07371
    ZINC000002047784    		 4 C18 H16 O2 InChI=1S/C18H16O2/c1-12-1
    3-6-2-4-8-15(13)17(10-11-
    18(19)20)16-9-5-3-7-14(12
    )16/h2-9H,10-11H2,1H3,(H,
    19,20);
    CKQINRXZVYBCSC-UHFFFAOYSA-N    		 Cc1c2ccccc2c(c3c1cccc3)CCC(=O)O; O=C(O)C
    Cc2c3c(c(c1c2cccc1)C)cccc3; Cc1c2ccccc2c
    (CCC(O)=O)c3ccccc13    		 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID
    13839 AN2
    CHEMBL574810    		 54 C10 H16 N6 O9 P2 InChI=1S/C10H16N6O9P2/c11
    -8-5-9(14-2-13-8)16(3-15-
    5)10-7(18)6(17)4(24-10)1-
    23-27(21,22)25-26(12,19)2
    0/h2-4,6-7,10,17-18H,1H2,
    (H,21,22)(H2,11,13,14)(H3
    ,12,19,20)/t4-,6-,7-,10-/
    m1/s1;
    FQMDCEJHLOLKLI-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(N)O)O)O)N; O=P(O)(OP(=O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O)N; Nc1ncnc2n(cn
    c12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](N)
    (O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O
    )(O)O[P@](=O)(N)O)O)O)N; Nc1ncnc2n(cnc12
    )[CH]3O[CH](CO[P](O)(=O)O[P](N)(O)=O)[CH
    ](O)[CH]3O    		 AMP PHOSPHORAMIDATE
    13840 AN3
    CHEMBL333179
    ZINC000001586329    		 2 C14 H10 InChI=1S/C14H10/c1-2-6-12
    -10-14-8-4-3-7-13(14)9-11
    (12)5-1/h1-10H;
    MWPLVEDNUUSJAV-UHFFFAOYSA-N    		 c1ccc2cc3ccccc3cc2c1; c3ccc2cc1ccccc1cc2
    c3    		 ANTHRACENE
    13841 AN4
    CHEMBL1230982
    ZINC000014722833    		 7 C10 H12 N2 InChI=1S/C10H12N2/c1-2-7-
    12-10(5-1)9-4-3-6-11-8-9/
    h3-4,6,8H,1-2,5,7H2;
    AUBPMADJYNSPOA-UHFFFAOYSA-N    		 c1cc(cnc1)C2=NCCCC2; C1CCC(=NC1)c2cccnc2
    ; n2cc(C1=NCCCC1)ccc2    		 3,4,5,6-tetrahydro-2,3'-bipyridine;
    anabaseine
    13842 AN5
    CHEMBL1199970
    ZINC000001634366    		 6 C10 H14 N2 O InChI=1S/C10H14N2O/c11-6-
    2-1-5-10(13)9-4-3-7-12-8-
    9/h3-4,7-8H,1-2,5-6,11H2;
    GSEJHUSUJYZWBW-UHFFFAOYSA-N    		 NCCCCC(=O)c1cccnc1; c1cc(cnc1)C(=O)CCCCN
    ; O=C(c1cccnc1)CCCCN    		 5-amino-1-pyridin-3-ylpentan-1-one
    13843 AN6
    CHEMBL1614837
    ZINC000064746608    		 1 C16 H25 N7 O5 InChI=1S/C16H25N7O5/c1-2-
    22(4-3-8(17)16(26)27)5-9-
    11(24)12(25)15(28-9)23-7-
    21-10-13(18)19-6-20-14(10
    )23/h6-9,11-12,15,24-25H,
    2-5,17H2,1H3,(H,26,27)(H2
    ,18,19,20)/t8-,9+,11+,12+
    ,15+/m0/s1;
    GAMUFACDOHMHSZ-OPYVMVOTSA-N    		 CCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O)n2cnc3c(N)ncnc23; CCN(CC[CH]
    (N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cn
    c3c(N)ncnc23; CC[N@@](CC[C@@H](C(=O)O)N)
    C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc
    nc3N)O)O; O=C(O)C(N)CCN(CC)CC3OC(n2cnc1c
    (ncnc12)N)C(O)C3O; CCN(CCC(C(=O)O)N)CC1C
    (C(C(O1)n2cnc3c2ncnc3N)O)O    		 5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine
    13844 AN7
    ZINC000058631618    		 12 C11 H12 N O8 P InChI=1S/C11H12NO8P/c1-6-
    10(14)8(2-3-9(13)11(15)16
    )7(4-12-6)5-20-21(17,18)1
    9/h2-4,14H,5H2,1H3,(H,15,
    16)(H2,17,18,19)/b3-2+;
    FYMYHYJKCICXRI-NSCUHMNNSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=CC(=O)C(O)=O)c1
    O; O=C(O)C(=O)\C=C\c1c(cnc(c1O)C)COP(=O)
    (O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=C/C(=O
    )C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C=CC
    (=O)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(/C=
    C/C(=O)C(O)=O)c1O    		 (3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid
    13845 AN8
    ZINC000001570978    		 0 C9 H19 N O2 InChI=1S/C9H19NO2/c1-2-3-
    4-5-6-7-8(10)9(11)12/h8H,
    2-7,10H2,1H3,(H,11,12)/t8
    -/m0/s1;
    JVPFOKXICYJJSC-QMMMGPOBSA-N    		 CCCCCCCC(C(=O)O)N; CCCCCCC[CH](N)C(O)=O;
    CCCCCCC[C@@H](C(=O)O)N; O=C(O)C(N)CCCCC
    CC; CCCCCCC[C@H](N)C(O)=O    		 (2S)-2-aminononanoic acid
    13846 AN9
    CHEMBL144664
    ZINC000013556209    		 0 C28 H36 N4 O4 InChI=1S/C28H36N4O4/c1-5-
    31(6-2)17-15-23(33)29-21-
    13-9-11-19-25(21)27(35)20
    -12-10-14-22(26(20)28(19)
    36)30-24(34)16-18-32(7-3)
    8-4/h9-14H,5-8,15-18H2,1-
    4H3,(H,29,33)(H,30,34);
    VJLWMFJSEUYNRS-UHFFFAOYSA-N    		 O=C(Nc3c2C(=O)c1cccc(c1C(=O)c2ccc3)NC(=O
    )CCN(CC)CC)CCN(CC)CC; CCN(CC)CCC(=O)Nc1c
    ccc2C(=O)c3c(NC(=O)CCN(CC)CC)cccc3C(=O)c
    12; CCN(CC)CCC(=O)Nc1cccc2c1C(=O)c3cccc(
    c3C2=O)NC(=O)CCN(CC)CC    		 1,5-BIS[3-(DIETHYLAMINO)PROPIONAMIDO]ANTHRACENE-9,10-DIONE
    13847 ANA
    ZINC000031976737    		 3 C14 H23 N O10 InChI=1S/C14H23NO10/c1-6(
    17)15-10-9(24-7(2)18)4-14
    (23-3,13(21)22)25-12(10)1
    1(20)8(19)5-16/h8-12,16,1
    9-20H,4-5H2,1-3H3,(H,15,1
    7)(H,21,22)/t8-,9+,10-,11
    -,12-,14-/m1/s1;
    LWHOUUJWFGBXPR-SVALUAMDSA-N    		 CO[C]1(C[CH](OC(C)=O)[CH](NC(C)=O)[CH](O
    1)[CH](O)[CH](O)CO)C(O)=O; CO[C@@]1(C[C@
    H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H
    ](O)[C@H](O)CO)C(O)=O; CC(=O)N[C@@H]1[C@
    H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C
    (=O)O)OC)OC(=O)C; O=C(O)C1(OC)OC(C(O)C(O
    )CO)C(NC(=O)C)C(OC(=O)C)C1; CC(=O)NC1C(C
    C(OC1C(C(CO)O)O)(C(=O)O)OC)OC(=O)C    		 methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETYL-ALPHA-D-NEURAMINIC ACID;
    methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 4-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid
    13848 ANB
    CHEMBL1078534
    DB07373
    ZINC000003881421    		 12 C19 H24 O2 InChI=1S/C19H24O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h7,9,11,14-16H,
    3-6,8,10H2,1-2H3/t14-,15-
    ,16-,18-,19-/m0/s1;
    LUJVUUWNAPIQQI-QAGGRKNESA-N    		 CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C; O
    =C1C=CC3(C(=C1)CCC4C2CCC(=O)C2(CCC34)C)C
    ; C[C]12CC[CH]3[CH](CCC4=CC(=O)C=C[C]34C
    )[CH]1CCC2=O; C[C@]12CC[C@H]3[C@H]([C@@H
    ]1CCC2=O)CCC4=CC(=O)C=C[C@]34C; C[C@]12C
    C[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@
    H]1CCC2=O    		 ANDROSTA-1,4-DIENE-3,17-DIONE
    13849 ANC
    CHEMBL82321
    DB01976
    ZINC000001689948    		 4 C14 H11 N InChI=1S/C14H11N/c15-14-7
    -3-6-12-8-10-4-1-2-5-11(1
    0)9-13(12)14/h1-9H,15H2;
    YUENFNPLGJCNRB-UHFFFAOYSA-N    		 c3cc2cc1cccc(N)c1cc2cc3; c1ccc2cc3c(cccc
    3N)cc2c1; Nc1cccc2cc3ccccc3cc12    		 ANTHRACEN-1-YLAMINE;
    AMINOANTHRACENE
    13850 AND
    CHEMBL90593
    DB01708
    ZINC000003807917    		 9 C19 H28 O2 InChI=1S/C19H28O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h3,13-16,20H,4-
    11H2,1-2H3/t13-,14-,15-,1
    6-,18-,19-/m0/s1;
    FMGSKLZLMKYGDP-USOAJAOKSA-N    		 C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[
    C@]34C)[C@@H]1CCC2=O; O=C3CCC4C1C(C2(C(=
    CC1)CC(O)CC2)C)CCC34C; C[C]12CC[CH]3[CH]
    (CC=C4C[CH](O)CC[C]34C)[CH]1CCC2=O; C[C@
    ]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@
    ]3(CC[C@@H](C4)O)C; CC12CCC3C(C1CCC2=O)C
    C=C4C3(CCC(C4)O)C    		 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE
    13851 ANE 0 C5 H5 N5 InChI=1/C5H5N5/c6-4-3-5(9
    -1-7-3)10-2-8-4/h1-2H,(H3
    ,6,7,8,9,10)/f/h9H,6H2;
    GFFGJBXGBJISGV-KYDDBTJZCX    		 Nc1ncnc2[nH]cnc12; c1[nH]c2c(n1)c(ncn2)N
    ; n1c(c2ncnc2nc1)N    		 ADENINE
    13852 ANF
    ZINC000001671624    		 2 C14 H10 O InChI=1S/C14H10O/c15-14-1
    2-7-3-1-5-10(12)9-11-6-2-
    4-8-13(11)14/h1-9,15H;
    AUKRYONWZHRJRE-UHFFFAOYSA-N    		 Oc1c2ccccc2cc3ccccc13; Oc2c3c(cc1c2cccc1
    )cccc3; c1ccc2c(c1)cc3ccccc3c2O    		 ANTHRONE
    13853 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
    13854 ANH
    DB01737    		 11 C20 H24 N4 O5 S InChI=1S/C20H24N4O5S/c1-1
    3-6-8-16(9-7-13)30(27,28)
    23-12-18(25)24-17(20(26)2
    9-2)11-14-4-3-5-15(10-14)
    19(21)22/h3-10,17,23H,11-
    12H2,1-2H3,(H3,21,22)(H,2
    4,25)/t17-/m0/s1;
    YAEIKQDHLCFGAA-KRWDZBQOSA-N    		 O=S(=O)(c1ccc(cc1)C)NCC(=O)NC(C(=O)OC)Cc
    2cc(ccc2)C(=[N@H])N; Cc1ccc(cc1)S(=O)(=O
    )NCC(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)OC; CO
    C(=O)[CH](Cc1cccc(c1)C(N)=N)NC(=O)CN[S](
    =O)(=O)c2ccc(C)cc2; Cc1ccc(cc1)S(=O)(=O)
    NCC(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)OC
    ; COC(=O)[C@H](Cc1cccc(c1)C(N)=N)NC(=O)C
    N[S](=O)(=O)c2ccc(C)cc2    		 METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE;
    NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L-PHENYLALANINE-ISOPROPYLESTER
    13855 ANI
    CHEMBL1162294
    ZINC000000164442    		 0 C7 H6 F3 N InChI=1S/C7H6F3N/c8-7(9,1
    0)5-1-3-6(11)4-2-5/h1-4H,
    11H2;
    ODGIMMLDVSWADK-UHFFFAOYSA-N    		 Nc1ccc(cc1)C(F)(F)F; c1cc(ccc1C(F)(F)F)N
    ; FC(F)(F)c1ccc(N)cc1    		 4-(trifluoromethyl)aniline
    13856 ANJ
    ZINC000058631621    		 14 C28 H40 N2 O9 InChI=1S/C28H40N2O9/c1-6-
    8-9-10-12-20-24(39-26(34)
    16(3)7-2)18(5)38-28(36)22
    (17(4)37-27(20)35)30-25(3
    3)19-13-11-14-21(23(19)32
    )29-15-31/h11,13-18,20,22
    ,24,32H,6-10,12H2,1-5H3,(
    H,29,31)(H,30,33)/t16-,17
    +,18-,20+,22-,24-/m0/s1;
    UPHOMQADKXDOFD-UKHQZXFMSA-N    		 CCCCCC[CH]1[CH](OC(=O)[CH](C)CC)[CH](C)O
    C(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)O
    C1=O; O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(O
    C(=O)C(C)CC)C(C(=O)OC2C)CCCCCC)C; CCCCCC
    C1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O
    )NC=O)C)OC(=O)C(C)CC; CCCCCC[C@@H]1[C@H]
    ([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)
    c2cccc(c2O)NC=O)C)OC(=O)[C@@H](C)CC; CCC
    CCC[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H]
    (C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C
    @@H](C)OC1=O    		 (2R,3S,6S,7R,8R)-3-{[3-(FORMYLAMINO)-2-HYDROXYBENZOYL]AMINO}-8-HEXYL-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL (2S)-2-METHYLBUTANOATE
    13857 ANK
    ZINC000091044511    		 1 C10 H17 N6 O12 P3 InChI=1S/C10H17N6O12P3/c1
    1-8-5-9(13-2-12-8)16(3-14
    -5)10-7(18)6(17)4(27-10)1
    -26-31(24,25)28-30(22,23)
    15-29(19,20)21/h2-4,6-7,1
    0,17-18H,1H2,(H,24,25)(H2
    ,11,12,13)(H4,15,19,20,21
    ,22,23)/t4-,6-,7-,10-/m0/
    s1;
    PVKSNHVPLWYQGJ-DEGSGYPDSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(NP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P]
    (O)(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)
    [C@H]3O[C@@H](CO[P](O)(=O)O[P](O)(=O)N[P
    ](O)(O)=O)[C@H](O)[C@@H]3O; c1nc(c2c(n1)
    n(cn2)[C@@H]3[C@H]([C@H]([C@@H](O3)CO[P@
    @](=O)(O)O[P@](=O)(NP(=O)(O)O)O)O)O)N; O
    =P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(O)C3O    		 9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine
    13858 ANL
    CHEMBL538
    DB06728
    ZINC000017886255    		 14 C6 H7 N InChI=1S/C6H7N/c7-6-4-2-1
    -3-5-6/h1-5H,7H2;
    PAYRUJLWNCNPSJ-UHFFFAOYSA-N    		 c1ccc(cc1)N; Nc1ccccc1 ANILINE
    13859 ANM
    CHEMBL423192
    DB07374
    ZINC000000000954    		 0 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
    13860 ANN
    CHEMBL21932
    DB02795
    ZINC000000332748    		 25 C8 H8 O3 InChI=1S/C8H8O3/c1-11-7-4
    -2-6(3-5-7)8(9)10/h2-5H,1
    H3,(H,9,10);
    ZEYHEAKUIGZSGI-UHFFFAOYSA-N    		 COc1ccc(cc1)C(O)=O; COc1ccc(cc1)C(=O)O;
    O=C(O)c1ccc(OC)cc1    		 4-METHOXYBENZOIC ACID;
    P-ANISIC ACID
    13861 ANO
    CHEMBL1230988
    DB07375
    ZINC000004096200    		 2 C19 H28 O2 InChI=1S/C19H28O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h12,14-16H,3-11
    H2,1-2H3/t12-,14+,15+,16+
    ,18+,19+/m1/s1;
    RAJWOBJTTGJROA-QJISAEMRSA-N    		 C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[
    C@@]4(C)[C@H]3CCC4=O; O=C3CC4CCC2C1C(C(=
    O)CC1)(CCC2C4(C)CC3)C; C[C@]12CCC(=O)C[C
    @H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O
    )C; CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C;
    C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4(C
    )[CH]3CCC4=O    		 5-BETA-ANDROSTANE-3,17-DIONE
    13862 ANP
    CHEMBL1230989
    ZINC000008660410    		 2832 C10 H17 N6 O12 P3 InChI=1S/C10H17N6O12P3/c1
    1-8-5-9(13-2-12-8)16(3-14
    -5)10-7(18)6(17)4(27-10)1
    -26-31(24,25)28-30(22,23)
    15-29(19,20)21/h2-4,6-7,1
    0,17-18H,1H2,(H,24,25)(H2
    ,11,12,13)(H4,15,19,20,21
    ,22,23)/t4-,6-,7-,10-/m1/
    s1;
    PVKSNHVPLWYQGJ-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(NP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P]
    (O)(O)=O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P
    ](O)(O)=O)[C@@H](O)[C@H]3O; O=P(O)(O)NP(
    =O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C
    (O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(N
    P(=O)(O)O)O)O)O)N    		 PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
    13863 ANQ
    CHEMBL395653
    ZINC000001529526    		 2 C12 H6 O2 InChI=1S/C12H6O2/c13-11-8
    -5-1-3-7-4-2-6-9(10(7)8)1
    2(11)14/h1-6H;
    AFPRJLBZLPBTPZ-UHFFFAOYSA-N    		 O=C1C(=O)c2cccc3cccc1c23; c1cc2cccc3c2c(
    c1)C(=O)C3=O; O=C3c2cccc1cccc(c12)C3=O    		 ACENAPHTHENEQUINONE
    13864 ANR
    DB02914
    ZINC000049499553    		 3 C20 H28 InChI=1S/C20H28/c1-7-16(2
    )10-8-11-17(3)13-14-19-18
    (4)12-9-15-20(19,5)6/h7-8
    ,10-14H,1,9,15H2,2-6H3/b1
    1-8+,16-10+,17-13+,19-14-;
    FWNRILWHNGFAIN-OYUWDNMLSA-N    		 CC\1=CCCC(/C1=C\C=C(/C)\C=C\C=C(/C)\C=C)
    (C)C; CC1=CCCC(C1=CC=C(C)C=CC=C(C)C=C)(C
    )C; CC(/C=C)=C\C=C\C(C)=C\C=C/1C(=CCCC/1
    (C)C)C; C(=C1/C(=CCCC1(C)C)C)\C=C(\C=C\C
    =C(\C=C)C)C; CC(C=C)=CC=CC(C)=CC=C1C(=CC
    CC1(C)C)C    		 ANHYDRORETINOL;
    (6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLIDENE]-1,5,5-TRIMETHYLCYCLOHEXENE
    13865 ANS
    DB07376
    ZINC000002140948    		 0 C12 H13 N O3 S InChI=1S/C12H13NO3S/c1-13
    (2)11-7-3-6-10-9(11)5-4-8
    -12(10)17(14,15)16/h3-8H,
    1-2H3,(H,14,15,16);
    BBEQQKBWUHCIOU-UHFFFAOYSA-N    		 CN(C)c1cccc2c1cccc2[S](O)(=O)=O; CN(C)c1
    cccc2c1cccc2S(=O)(=O)O; O=S(=O)(O)c1cccc
    2c1cccc2N(C)C    		 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID);
    DANSYL ACID
    13866 ANT
    ZINC000005782171    		 0 C16 H17 N3 O4 InChI=1S/C16H17N3O4/c1-8-
    2-4-10-13(14(8)21)18-15(2
    2)11-6-9(3-5-12(17)20)7-1
    9(11)16(10)23/h2-5,7,11,1
    5,18,21-22H,6H2,1H3,(H2,1
    7,20)/b5-3+/t11-,15-/m0/s
    1;
    VGQOVCHZGQWAOI-HYUHUPJXSA-N    		 Cc1ccc2c(c1O)N[C@H]([C@@H]3CC(=CN3C2=O)\
    C=C\C(=O)N)O; Cc1ccc2C(=O)N3C=C(C[C@H]3[
    C@H](O)Nc2c1O)\C=C\C(N)=O; Cc1ccc2C(=O)N
    3C=C(C[CH]3[CH](O)Nc2c1O)C=CC(N)=O; O=C(
    N)\C=C\C3=CN2C(=O)c1c(c(O)c(cc1)C)NC(O)C
    2C3; Cc1ccc2c(c1O)NC(C3CC(=CN3C2=O)C=CC(
    =O)N)O    		 ANTHRAMYCIN
    13867 ANU
    CHEMBL3251336
    DB04627
    ZINC000000315929    		 18 C9 H10 N2 O5 InChI=1S/C9H10N2O5/c12-3-
    4-6(14)7-8(15-4)11-2-1-5(
    13)10-9(11)16-7/h1-2,4,6-
    8,12,14H,3H2/t4-,6-,7+,8-
    /m1/s1;
    UUGITDASWNOAGG-CCXZUQQUSA-N    		 C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
    C2=NC1=O; OC[C@H]1O[C@@H]2[C@@H](OC3=NC(
    =O)C=CN23)[C@@H]1O; C1=CN2C3C(C(C(O3)CO)
    O)OC2=NC1=O; OC[CH]1O[CH]2[CH](OC3=NC(=O
    )C=CN23)[CH]1O    		 2,2'-Anhydro-(1-beta-D-arabinofuranosyl)uracil;
    Anhydrouridine;
    2,2'-ANHYDROURIDINE;
    CYCLOURIDINE
    13868 ANV 1 C15 H16 N4 O3 S InChI=1S/C15H16N4O3S/c16-
    23(20,21)15-8-6-13(7-9-15
    )19-10-12(17-18-19)11-22-
    14-4-2-1-3-5-14/h1-10,20-
    21H,11,16H2;
    SJPPVLBPVQBKDK-UHFFFAOYSA-N    		 N[S](O)(O)c1ccc(cc1)n2cc(COc3ccccc3)nn2;
    c1ccc(cc1)OCc2cn(nn2)c3ccc(cc3)S(N)(O)O    		 1-[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-4-(phenoxymethyl)-1,2,3-triazole
    13869 ANW
    CHEMBL1096
    DB01025
    ZINC000000000928    		 7 C16 H14 N2 O4 InChI=1S/C16H14N2O4/c1-7(
    2)8-3-4-12-9(5-8)13(19)10
    -6-11(16(20)21)14(17)18-1
    5(10)22-12/h3-7H,1-2H3,(H
    2,17,18)(H,20,21);
    SGRYPYWGNKJSDL-UHFFFAOYSA-N    		 CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)C(=O
    )O; CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(
    O)=O; O=C(O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C
    (C)C    		 2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid
    13870 ANX
    CHEMBL107513
    ZINC000003876088    		 2 C6 H4 N2 O5 InChI=1S/C6H4N2O5/c9-6-3-
    4(7(10)11)1-2-5(6)8(12)13
    /h1-3,9H;
    UWEZBKLLMKVIPI-UHFFFAOYSA-N    		 O=[N+]([O-])c1ccc(cc1O)[N+]([O-])=O; Oc1
    cc(ccc1[N+]([O-])=O)[N+]([O-])=O; c1cc(c
    (cc1[N+](=O)[O-])O)[N+](=O)[O-]    		 2,5-DINITROPHENOL
    13871 ANY
    ZINC000058626686    		 4 C29 H42 N2 O9 InChI=1S/C29H42N2O9/c1-6-
    8-9-10-11-13-21-25(40-27(
    35)17(3)7-2)19(5)39-29(37
    )23(18(4)38-28(21)36)31-2
    6(34)20-14-12-15-22(24(20
    )33)30-16-32/h12,14-19,21
    ,23,25,33H,6-11,13H2,1-5H
    3,(H,30,32)(H,31,34)/t17-
    ,18-,19+,21-,23+,25+/m1/s
    1;
    BSSBWOQOFMLGAF-GMRPKDQWSA-N    		 CCCCCCC[CH]1[CH](OC(=O)[CH](C)CC)[CH](C)
    OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)
    OC1=O; O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(
    OC(=O)C(C)CC)C(C(=O)OC2C)CCCCCCC)C; CCCC
    CCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(
    c2O)NC=O)C)OC(=O)C(C)CC; CCCCCCC[C@@H]1[
    C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC
    (=O)c2cccc(c2O)NC=O)C)OC(=O)[C@H](C)CC;
    CCCCCCC[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C
    @H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O
    )[C@@H](C)OC1=O    		 2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOYLAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7-YL ESTER;
    ANTIMYCIN
    13872 ANZ
    ZINC000263621346    		 3 C17 H17 B F N5 O8 P InChI=1S/C17H17BFN5O8P/c1
    9-9-1-2-10-8(3-9)4-28-18(
    10)31-13-11(5-29-33(25,26
    )27)30-17(14(13)32-18)24-
    7-23-12-15(20)21-6-22-16(
    12)24/h1-3,6-7,11,13-14,1
    7H,4-5H2,(H2,20,21,22)(H2
    ,25,26,27)/q-1/t11-,13-,1
    4-,17-,18+/m1/s1;
    ZLSXXTYLUMEAGG-LBTDBDNISA-N    		 [B-]12(c3ccc(cc3CO1)F)OC4C(OC(C4O2)n5cnc
    6c5ncnc6N)COP(=O)(O)O; [B@@-]12(c3ccc(cc
    3CO1)F)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5
    cnc6c5ncnc6N)COP(=O)(O)O; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[B-
    ]5(OCc6cc(F)ccc56)O[C@@H]34; Nc1ncnc2n(c
    nc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]
    5(OCc6cc(F)ccc56)O[CH]34    		 [(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE
    13873 AO 8 C17 H20 N3 InChI=1S/C17H19N3/c1-19(2
    )14-7-5-12-9-13-6-8-15(20
    (3)4)11-17(13)18-16(12)10
    -14/h5-11H,1-4H3/p+1;
    DPKHZNPWBDQZCN-UHFFFAOYSA-O    		 CN(C)c1ccc2cc3ccc(cc3[nH+]c2c1)N(C)C ACRIDINE ORANGE
    13874 AO0 1 C20 H18 N O4 P InChI=1S/C20H18NO4P/c1-16
    (22)17-9-8-10-18(15-17)21
    -26(23,24-19-11-4-2-5-12-
    19)25-20-13-6-3-7-14-20/h
    2-15H,1H3,(H,21,23);
    UTGDURAFAYPCHO-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)NP(=O)(Oc2ccccc2)Oc3cccc
    c3; CC(=O)c1cccc(N[P](=O)(Oc2ccccc2)Oc3c
    cccc3)c1    		 1-[3-(diphenoxyphosphorylamino)phenyl]ethanone
    13875 AO1
    DB04108
    ZINC000012504146    		 1 C19 H26 N2 O2 S InChI=1S/C19H26N2O2S/c1-3
    -24-12-11-17(20)18(22)19(
    23)21-13(2)15-10-6-8-14-7
    -4-5-9-16(14)15/h4-10,13,
    17-18,22H,3,11-12,20H2,1-
    2H3,(H,21,23)/t13-,17-,18
    -/m0/s1;
    AIIOXZPEXXZCML-KKXDTOCCSA-N    		 CCSCC[C@@H]([C@@H](C(=O)N[C@@H](C)c1cccc
    2c1cccc2)O)N; CCSCCC(C(C(=O)NC(C)c1cccc2
    c1cccc2)O)N; CCSCC[CH](N)[CH](O)C(=O)N[C
    H](C)c1cccc2ccccc12; CCSCC[C@H](N)[C@H](
    O)C(=O)N[C@@H](C)c1cccc2ccccc12; O=C(NC(
    c2cccc1ccccc12)C)C(O)C(N)CCSCC    		 (2S,3R)-3-AMINO-2-HYDROXY-5-(ETHYLSULFANYL)PENTANOYL-((S)-(-)-(1-NAPHTHYL)ETHYL)AMIDE
    13876 AO2
    CHEMBL354739
    DB03086
    ZINC000006522559    		 1 C17 H27 N3 O2 InChI=1S/C17H27N3O2/c1-12
    -7-9-14(10-8-12)19-20-17(
    22)16(21)15(18)11-13-5-3-
    2-4-6-13/h7-10,13,15-16,1
    9,21H,2-6,11,18H2,1H3,(H,
    20,22)/t15-,16+/m1/s1;
    IQMLIGOOOFEBAH-CVEARBPZSA-N    		 Cc1ccc(cc1)NNC(=O)C(C(CC2CCCCC2)N)O; Cc1
    ccc(NNC(=O)[CH](O)[CH](N)CC2CCCCC2)cc1;
    O=C(NNc1ccc(cc1)C)C(O)C(N)CC2CCCCC2; Cc1
    ccc(NNC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)cc
    1; Cc1ccc(cc1)NNC(=O)[C@H]([C@@H](CC2CCC
    CC2)N)O    		 N'-(2S,3R)-3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTANO-N-(4-METHYLPHENYL)HYDRAZIDE
    13877 AO3
    CHEMBL1230997
    DB04628
    ZINC000053683592    		 1 C25 H42 N4 O14 InChI=1S/C25H42N4O14/c1-8
    (33)26-14-17(36)16(35)11(
    6-31)39-23(14)42-22-12(7-
    32)40-24(15(19(22)38)27-9
    (2)34)41-21-10(5-30)20-13
    (18(21)37)28-25(43-20)29(
    3)4/h10-24,30-32,35-38H,5
    -7H2,1-4H3,(H,26,33)(H,27
    ,34)/t10-,11+,12+,13+,14+
    ,15+,16+,17-,18+,19-,20-,
    21+,22+,23-,24-/m0/s1;
    MDWNFWDBQGOKNZ-XYUDZHFQSA-N    		 CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]
    1O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)NC
    (=O)C)O[C@@H]3[C@H]([C@H]4[C@@H]([C@H]3O
    )N=C(O4)N(C)C)CO)CO)CO)O)O; O=C(NC4C(O)C
    (O)C(OC4OC3C(OC(OC1C(O)C2N=C(OC2C1CO)N(C
    )C)C(NC(=O)C)C3O)CO)CO)C; CC(=O)NC1C(C(C
    (OC1OC2C(OC(C(C2O)NC(=O)C)OC3C(C4C(C3O)N
    =C(O4)N(C)C)CO)CO)CO)O)O; CN(C)C1=N[CH]2
    [CH](O)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[
    CH](CO)[CH](O)[CH](O)[CH]4NC(C)=O)[CH](O
    )[CH]3NC(C)=O)[CH](CO)[CH]2O1; CN(C)C1=N
    [C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)
    [C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H]
    (O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)
    [C@@H](CO)[C@@H]2O1    		 ALLOSAMIDIN;
    (3AR,4R,5R,6S,6AS)-2-(DIMETHYLAMINO)-3A,5,6,6A-TETRAHYDRO-4-HYDROXY-6-(HYDROXYMETHYL)-4H-CYCLOPENTOXAZOL-5-YL-2-(ACETYL AMINO)-4-O-[2-(ACETYLAMINO)-2-DEOXY-BETA-D-ALLOPYRANOSYL]-2-DEOXY-BETA-D-ALLOPYRANOSIDE
    13878 AO4
    CHEMBL1886959
    ZINC000000166657    		 1 C6 H4 Cl N O2 InChI=1S/C6H4ClNO2/c7-5-3
    -4(6(9)10)1-2-8-5/h1-3H,(
    H,9,10);
    QXCOHSRHFCHCHN-UHFFFAOYSA-N    		 OC(=O)c1ccnc(Cl)c1; c1cnc(cc1C(=O)O)Cl;
    C(c1ccnc(c1)Cl)(O)=O    		 2-chloropyridine-4-carboxylic acid
    13879 AO5
    CHEMBL352764
    DB07377
    ZINC000001909912    		 1 C15 H22 Cl N3 O3 S InChI=1S/C15H22ClN3O3S/c1
    -9(2)23-7-6-12(17)13(20)1
    5(22)19-18-14(21)10-4-3-5
    -11(16)8-10/h3-5,8-9,12-1
    3,20H,6-7,17H2,1-2H3,(H,1
    8,21)(H,19,22)/t12-,13+/m
    1/s1;
    BYBVYIPUGPZRSX-OLZOCXBDSA-N    		 CC(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1c
    ccc(Cl)c1; CC(C)SCC[C@H]([C@@H](C(=O)NNC
    (=O)c1cccc(c1)Cl)O)N; CC(C)SCCC(C(C(=O)N
    NC(=O)c1cccc(c1)Cl)O)N; CC(C)SCC[CH](N)[
    CH](O)C(=O)NNC(=O)c1cccc(Cl)c1; O=C(c1cc
    (Cl)ccc1)NNC(=O)C(O)C(N)CCSC(C)C    		 N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE
    13880 AO6 8 C16 H15 N O3 InChI=1S/C16H15NO3/c1-8(1
    8)7-11-9(2)15(19)16(20)13
    -10-5-3-4-6-12(10)17-14(1
    1)13/h3-6,8,17-18H,7H2,1-
    2H3/t8-/m1/s1;
    HADDOKGXXGGODW-MRVPVSSYSA-N    		 C[C@@H](O)CC1=C(C)C(=O)C(=O)c2c1[nH]c3cc
    ccc23; C[CH](O)CC1=C(C)C(=O)C(=O)c2c1[nH
    ]c3ccccc23; CC1=C(c2c(c3ccccc3[nH]2)C(=O
    )C1=O)C[C@@H](C)O; CC1=C(c2c(c3ccccc3[nH
    ]2)C(=O)C1=O)CC(C)O    		 2-methyl-1-[(2R)-2-oxidanylpropyl]-9H-carbazole-3,4-dione
    13881 AO7
    CHEMBL83628
    ZINC000000057734    		 1 C10 H6 O4 InChI=1S/C10H6O4/c11-7-5-
    9(10(12)13)14-8-4-2-1-3-6
    (7)8/h1-5H,(H,12,13);
    RVMGXWBCQGAWBR-UHFFFAOYSA-N    		 C(=O)(O)C2=CC(c1ccccc1O2)=O; c1ccc2c(c1)
    C(=O)C=C(O2)C(=O)O; OC(=O)C1=CC(=O)c2ccc
    cc2O1    		 4-oxo-4H-1-benzopyran-2-carboxylic acid;
    9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)
    13882 AO8 3 C18 H20 B N3 O4 S InChI=1S/C18H20BN3O4S/c23
    -19(24)17-6-2-1-4-15(17)1
    3-21-10-11-22-27(25,26)18
    -7-3-5-14-12-20-9-8-16(14
    )18/h1-9,12,21-24H,10-11,
    13H2;
    KGPSPJNLVIXNTL-UHFFFAOYSA-N    		 OB(O)c1ccccc1CNCCN[S](=O)(=O)c2cccc3cncc
    c23; B(c1ccccc1CNCCNS(=O)(=O)c2cccc3c2cc
    nc3)(O)O    		 [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid
    13883 AO9
    ZINC000064746500    		 6 C15 H16 N6 O5 S InChI=1S/C15H16N6O5S/c16-
    9-1-2-21(14(25)19-9)13-11
    (23)10(22)8(26-13)6-17-12
    (24)7-5-18-15-20(7)3-4-27
    -15/h1-5,8,10-11,13,22-23
    H,6H2,(H,17,24)(H2,16,19,
    25)/t8-,10-,11-,13-/m1/s1;
    NPCKGXDYODQBDY-UORFTKCHSA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)c3
    cnc4sccn34)[C@@H](O)[C@H]2O; O=C1N=C(N)C
    =CN1C2OC(C(O)C2O)CNC(=O)c3cnc4sccn34; c1
    csc2n1c(cn2)C(=O)NCC3C(C(C(O3)N4C=CC(=NC
    4=O)N)O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH](C
    NC(=O)c3cnc4sccn34)[CH](O)[CH]2O; c1csc2
    n1c(cn2)C(=O)NC[C@@H]3[C@H]([C@H]([C@@H]
    (O3)N4C=CC(=NC4=O)N)O)O    		 5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine
    13884 AOA
    CHEMBL347862
    DB02079
    ZINC000004689151    		 6 C2 H5 N O3 InChI=1S/C2H5NO3/c3-6-1-2
    (4)5/h1,3H2,(H,4,5);
    NQRKYASMKDDGHT-UHFFFAOYSA-N    		 O=C(O)CON; C(C(=O)O)ON; NOCC(O)=O (AMINOOXY)ACETIC ACID
    13885 AOB
    CHEMBL3318208
    ZINC000222800581    		 4 C15 H11 N5 O InChI=1S/C15H11N5O/c16-8-
    10-11(7-6-9-4-2-1-3-5-9)1
    8-13-12(10)14(21)20-15(17
    )19-13/h1-7H,(H4,17,18,19
    ,20,21)/b7-6+;
    WPTUPLITBGLORN-VOTSOKGWSA-N    		 N#Cc1c(nc2N=C(N)NC(=O)c12)\C=C\c3ccccc3;
    c1ccc(cc1)/C=C/c2c(c3c([nH]2)N=C(NC3=O)
    N)C#N; c1ccc(cc1)C=Cc2c(c3c([nH]2)N=C(NC
    3=O)N)C#N; NC1=Nc2[nH]c(C=Cc3ccccc3)c(C#
    N)c2C(=O)N1; NC1=Nc2[nH]c(\C=C\c3ccccc3)
    c(C#N)c2C(=O)N1    		 (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    13886 AOC
    ZINC000095920518    		 3 C13 H15 N5 O4 InChI=1S/C13H15N5O4/c1-2-
    3-21-4-7-9(19)10(20)13(22
    -7)18-6-17-8-11(14)15-5-1
    6-12(8)18/h1,5-7,9-10,13,
    19-20H,3-4H2,(H2,14,15,16
    )/t7-,9-,10-,13-/m1/s1;
    UZXXJOZIXHEZOC-QYVSTXNMSA-N    		 C#CCOC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc
    3c2ncnc3N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH
    ](COCC#C)[CH](O)[CH]3O; C#CCOCC1C(C(C(O1
    )n2cnc3c2ncnc3N)O)O; n2c1c(ncnc1n(c2)C3O
    C(C(O)C3O)COCC#C)N; Nc1ncnc2n(cnc12)[C@@
    H]3O[C@H](COCC#C)[C@@H](O)[C@H]3O    		 5'-O-prop-2-yn-1-yladenosine
    13887 AOD
    ZINC000058626893    		 2 C14 H16 Br N O4 InChI=1S/C14H16BrNO4/c15-
    9-4-5-12(11(7-9)14(19)20)
    16-10-3-1-2-8(6-10)13(17)
    18/h4-5,7-8,10,16H,1-3,6H
    2,(H,17,18)(H,19,20)/t8-,
    10+/m1/s1;
    RFGYIFBSBOAUHB-SCZZXKLOSA-N    		 c1cc(c(cc1Br)C(=O)O)N[C@H]2CCC[C@H](C2)C
    (=O)O; OC(=O)[CH]1CCC[CH](C1)Nc2ccc(Br)c
    c2C(O)=O; OC(=O)[C@@H]1CCC[C@@H](C1)Nc2c
    cc(Br)cc2C(O)=O; O=C(O)c2c(NC1CC(C(=O)O)
    CCC1)ccc(Br)c2; c1cc(c(cc1Br)C(=O)O)NC2C
    CCC(C2)C(=O)O    		 5-bromo-2-{[(1S,3R)-3-carboxycyclohexyl]amino}benzoic acid
    13888 AOE
    CHEMBL1222035
    DB03860
    ZINC000003917379    		 1 C34 H55 N O3 InChI=1S/C34H55NO3/c1-4-5
    -22-35(3)32(38)15-13-11-9
    -7-6-8-10-12-14-25-23-26-
    24-27(36)16-17-28(26)29-2
    0-21-34(2)30(33(25)29)18-
    19-31(34)37/h16-17,24-25,
    29-31,33,36-37H,4-15,18-2
    3H2,1-3H3/t25-,29-,30+,31
    +,33-,34+/m1/s1;
    BVVFOLSZMQVDKV-KXQIQQEYSA-N    		 O=C(N(CCCC)C)CCCCCCCCCCC2Cc1c(ccc(O)c1)C
    3C2C4C(C)(CC3)C(O)CC4; CCCCN(C)C(=O)CCCC
    CCCCCC[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH
    ](O)CC[CH]4[CH]13; CCCCN(C)C(=O)CCCCCCCC
    CC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@
    @H](O)CC[C@H]4[C@H]13; CCCCN(C)C(=O)CCCC
    CCCCCCC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O
    ; CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(cc
    c2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC
    3)C)O)O    		 N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA[A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE
    13889 AOF
    ZINC000004095611    		 3 C9 H15 N4 O9 P InChI=1S/C9H15N4O9P/c10-3
    -6(12-9(17)13-7(3)16)11-8
    -5(15)4(14)2(22-8)1-21-23
    (18,19)20/h2,4-5,8,14-15H
    ,1,10H2,(H2,18,19,20)(H3,
    11,12,13,16,17)/t2-,4-,5-
    ,8-/m1/s1;
    LZEXYCAGPMYXLX-UMMCILCDSA-N    		 C(C1C(C(C(O1)NC2=C(C(=O)NC(=O)N2)N)O)O)O
    P(=O)(O)O; NC1=C(N[CH]2O[CH](CO[P](O)(O)
    =O)[CH](O)[CH]2O)NC(=O)NC1=O; NC1=C(N[C@
    @H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2
    O)NC(=O)NC1=O; O=P(O)(O)OCC2OC(NC=1NC(=O
    )NC(=O)C=1N)C(O)C2O; C([C@@H]1[C@H]([C@H
    ]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP
    (=O)(O)O    		 N-(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5-O-phosphono-beta-D-ribofuranosylamine
    13890 AOG
    DB07378
    ZINC000053683016    		 1 C14 H29 N O5 InChI=1S/C14H29NO5/c1-2-3
    -4-5-6-7-8-19-14-13(18)11
    (15)12(17)10(9-16)20-14/h
    10-14,16-18H,2-9,15H2,1H3
    /t10-,11+,12+,13-,14-/m1/
    s1;
    HABUHWBZDNZBSI-MBJXGIAVSA-N    		 CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](
    O1)CO)O)N)O; CCCCCCCCO[CH]1O[CH](CO)[CH]
    (O)[CH](N)[CH]1O; O(CCCCCCCC)C1OC(C(O)C(
    N)C1O)CO; CCCCCCCCOC1C(C(C(C(O1)CO)O)N)O
    ; CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H
    ](N)[C@H]1O    		 octyl 3-amino-3-deoxy-beta-D-galactopyranoside;
    4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL;
    octyl 3-amino-3-deoxy-beta-D-galactoside;
    octyl 3-amino-3-deoxy-D-galactoside;
    octyl 3-amino-3-deoxy-galactoside
    13891 AOH 1 C50 H60 Mg N4 O6 InChI=1S/C50H61N4O6.Mg/c1
    -12-34-29(6)36-23-37-30(7
    )35(19-20-42(56)60-22-21-
    28(5)18-14-17-27(4)16-13-
    15-26(2)3)47(53-37)45-46(
    50(58)59-11)49(57)44-32(9
    )39(54-48(44)45)25-41-43(
    33(10)55)31(8)38(52-41)24
    -40(34)51-36;/h15,17,21,2
    3-25,30,33,35,46,55H,12-1
    4,16,18-20,22H2,1-11H3,(H
    -,51,52,53,54,57);/q-1;/p
    -1/b27-17+,28-21+;/t30-,3
    3-,35-,46+;/m0./s1;
    RSDQAIDZUXTOBN-UZWLNIDASA-M    		 CCC1=C(C2=[N-]3C1=Cc4c(c(c5n4[Mg]36[N-]7
    =C8C(=C9N6C(=C2)[C@H]([C@@H]9CCC(=O)OC/C
    =C(\C)/CC/C=C(\C)/CCC=C(C)C)C)[C@H](C(=O
    )C8=C(C7=C5)C)C(=O)OC)[C@H](C)O)C)C; CCC
    1=C(C2=[N-]3C1=Cc4c(c(c5n4[Mg]36[N-]7=C8
    C(=C9N6C(=C2)C(C9CCC(=O)OCC=C(C)CCC=C(C)
    CCC=C(C)C)C)C(C(=O)C8=C(C7=C5)C)C(=O)OC)
    C(C)O)C)C; CCC1=C(C)C2=[N-]3C1=Cc4n5c(C=
    C6C(=C7C(=O)[CH](C(=O)OC)C8=C9[CH](CCC(=
    O)OCC=C(C)CCC=C(C)CCC=C(C)C)[CH](C)C(=C2
    )[N]9[Mg]35[N-]6=C78)C)c([CH](C)O)c4C; C
    CC1=C(C)C2=[N@@-]3C1=Cc4n5c(C=C6C(=C7C(=
    O)[C@H](C(=O)OC)C8=C9[C@@H](CCC(=O)OC\C=
    C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](C)C(=C2)[
    N@]9[Mg]35[N@-]6=C78)C)c([C@H](C)O)c4C    		 8(1)-OH-Chlorophyll aF
    13892 AOI
    CHEMBL87285
    ZINC000003861550    		 7 C19 H30 O2 InChI=1S/C19H30O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h12-16,20H,3-11
    H2,1-2H3/t12-,13+,14-,15-
    ,16-,18-,19-/m0/s1;
    QGXBDMJGAMFCBF-HLUDHZFRSA-N    		 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2C
    C[C@]4([C@H]3CCC4=O)C)O; CC12CCC(CC1CCC3
    C2CCC4(C3CCC4=O)C)O; C[C@]12CC[C@@H](O)C
    [C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3
    CCC4=O; O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)
    C4)C)C; C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]
    2CC[C]4(C)[CH]3CCC4=O    		 Androsterone;
    (3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one
    13893 AOJ
    CHEMBL4061767
    ZINC000090557920    		 5 C12 H9 F N2 O2 InChI=1S/C12H9FN2O2/c13-6
    -1-2-10-7(3-6)9(5-14-10)8
    -4-11(16)15-12(8)17/h1-3,
    5,8,14H,4H2,(H,15,16,17)/
    t8-/m1/s1;
    MXKLDYKORJEOPR-MRVPVSSYSA-N    		 c1cc2c(cc1F)c(c[nH]2)C3CC(=O)NC3=O; N1C(
    =O)CC(C1=O)c3cnc2c3cc(cc2)F; Fc1ccc2[nH]
    cc([C@H]3CC(=O)NC3=O)c2c1; c1cc2c(cc1F)c
    (c[nH]2)[C@H]3CC(=O)NC3=O; Fc1ccc2[nH]cc
    ([CH]3CC(=O)NC3=O)c2c1    		 (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione
    13894 AOK 1 C25 H26 Cl N3 InChI=1S/C25H26ClN3/c1-3-
    19-6-4-5-7-20(19)21-10-9-
    18(15-22(21)26)16-27-13-1
    2-25-28-23-11-8-17(2)14-2
    4(23)29-25/h4-11,14-15,27
    H,3,12-13,16H2,1-2H3,(H,2
    8,29);
    UEXCZYXPWTVPQM-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc
    4n3)C; CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(C
    )cc4n3)cc2Cl    		 ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methyl-1~{H}-benzimidazol-2-yl)ethanamine
    13895 AOL 1 C5 H11 N O4 InChI=1S/C5H11NO4/c6-1-2(
    7)4(9)5(10)3(1)8/h1-5,7-1
    0H,6H2/t1-,2+,3-,4+,5-;
    LZCRRHQKPAEPKL-CTPMEXECSA-N    		 C1(C(C(C(C1O)O)O)O)N; C1([C@H]([C@H]([C@
    H]([C@H]1O)O)O)O)N; N[CH]1[CH](O)[CH](O)
    [CH](O)[CH]1O; N[C@H]1[C@@H](O)[C@@H](O)
    [C@@H](O)[C@H]1O; OC1C(N)C(O)C(O)C1O    		 (1R,2R,3S,4S,5R)-5-AMINOCYCLOPENTANE-1,2,3,4-TETROL
    13896 AOM
    CHEMBL316048
    DB03882
    ZINC000003814412    		 4 C19 H32 O2 InChI=1S/C19H32O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h12-17,20-21H,3
    -11H2,1-2H3/t12-,13-,14-,
    15-,16-,17-,18-,19-/m0/s1;
    CBMYJHIOYJEBSB-YSZCXEEOSA-N    		 C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34
    C)[CH]1CC[CH]2O; C[C@]12CC[C@@H](C[C@@H]
    1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4
    O)C)O; C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C
    @@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O; CC12
    CCC(CC1CCC3C2CCC4(C3CCC4O)C)O; OC4CC3C(C
    1C(C2C(C)(CC1)C(O)CC2)CC3)(C)CC4    		 5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL
    13897 AON
    DB03926
    ZINC000006500050    		 1 C19 H32 O2 InChI=1S/C19H32O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h12-17,20-21H,3
    -11H2,1-2H3/t12-,13-,14-,
    15-,16-,17+,18-,19-/m0/s1;
    CBMYJHIOYJEBSB-MFXFBURESA-N    		 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2
    CC[C@]4([C@H]3CC[C@H]4O)C)O; C[C]12CC[CH
    ]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC[C
    H]2O; CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O;
    C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O
    )CC[C@]34C)[C@@H]1CC[C@H]2O; OC4CC3C(C1C
    (C2C(C)(CC1)C(O)CC2)CC3)(C)CC4    		 5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL
    13898 AOO
    CHEMBL1231002
    ZINC000001635497    		 1 C9 H17 N5 O InChI=1S/C9H17N5O/c1-5-10
    -7-12-8(11-6(2)3)14-9(13-
    7)15-4/h6H,5H2,1-4H3,(H2,
    10,11,12,13,14);
    PXWUKZGIHQRDHL-UHFFFAOYSA-N    		 CCNc1nc(NC(C)C)nc(OC)n1; CCNc1nc(nc(n1)O
    C)NC(C)C; O(c1nc(nc(n1)NC(C)C)NCC)C    		 N-ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine;
    Atraton
    13899 AOP
    ZINC000006397287    		 2 C7 H15 N O2 InChI=1S/C7H15NO2/c1-2-3-
    4-7-10-8-5-6-9/h6,8H,2-5,
    7H2,1H3;
    PKNNPRVGISCRDL-UHFFFAOYSA-N    		 CCCCCONCC=O; O=CCNOCCCCC PENTYLOXYAMINO-ACETALDEHYDE
    13900 AOQ
    CHEMBL1450
    DB01117
    ZINC000116473771    		 10 C22 H19 Cl O3 InChI=1S/C22H19ClO3/c23-1
    6-11-9-14(10-12-16)13-5-7
    -15(8-6-13)19-20(24)17-3-
    1-2-4-18(17)21(25)22(19)2
    6/h1-4,9-13,15,26H,5-8H2/
    t13-,15-;
    KUCQYCKVKVOKAY-CTYIDZIISA-N    		 Clc1ccc(cc1)C4CCC(C=3C(=O)c2ccccc2C(=O)C
    =3O)CC4; c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3C
    CC(CC3)c4ccc(cc4)Cl; OC1=C([C@H]2CC[C@@H
    ](CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O; OC
    1=C([CH]2CC[CH](CC2)c3ccc(Cl)cc3)C(=O)c4
    ccccc4C1=O    		 2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione;
    Atovaquone
    13901 AOR
    ZINC000001532657    		 1 C7 H14 N2 O3 InChI=1S/C7H14N2O3/c1-5(1
    0)9-6(7(11)12)3-2-4-8/h6H
    ,2-4,8H2,1H3,(H,9,10)(H,1
    1,12)/t6-/m0/s1;
    JRLGPAXAGHMNOL-LURJTMIESA-N    		 CC(=O)N[C@@H](CCCN)C(=O)O; CC(=O)N[CH](C
    CCN)C(O)=O; CC(=O)NC(CCCN)C(=O)O; O=C(NC
    (C(=O)O)CCCN)C; CC(=O)N[C@@H](CCCN)C(O)=
    O    		 N~2~-ACETYL-L-ORNITHINE
    13902 AOS
    ZINC000002508226    		 15 C6 H12 O6 InChI=1S/C6H12O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h1,3-
    6,8-12H,2H2/t3-,4+,5-,6+/
    m0/s1;
    GZCGUPFRVQAUEE-BGPJRJDNSA-N    		 C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)O;
    OC[CH](O)[CH](O)[CH](O)[CH](O)C=O; OC[C
    @@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O; O
    =CC(O)C(O)C(O)C(O)CO; C(C(C(C(C(C=O)O)O)
    O)O)O    		 D-ALLOSE
    13903 AOT
    CHEMBL3248231
    ZINC000001679336    		 6 C8 H7 N O3 InChI=1S/C8H7NO3/c10-7(8(
    11)12)9-6-4-2-1-3-5-6/h1-
    5H,(H,9,10)(H,11,12);
    PQJZHMCWDKOPQG-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)C(=O)O; OC(=O)C(=O)Nc1cc
    ccc1    		 2-oxidanylidene-2-phenylazanyl-ethanoic acid
    13904 AOU 3 C25 H20 Cl2 N2 O4 InChI=1S/C25H20Cl2N2O4/c1
    -13(2)25-21(22(28-33-25)2
    0-17(26)8-5-9-18(20)27)24
    (32)16-12-29(3)23-14(10-1
    1-19(30)31)6-4-7-15(16)23
    /h4-13H,1-3H3,(H,30,31)/b
    11-10+;
    UIMYWZDHAJEOJS-ZHACJKMWSA-N    		 c4cc(c(c3noc(c3C(c1cn(c2c1cccc2[C@H]=CC(
    O)=O)C)=O)C(C)C)c(c4)Cl)Cl; CC(C)c1onc(c
    2c(Cl)cccc2Cl)c1C(=O)c3cn(C)c4c(cccc34)C
    =CC(O)=O; CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)
    C(=O)c3cn(c4c3cccc4C=CC(=O)O)C; CC(C)c1c
    (c(no1)c2c(cccc2Cl)Cl)C(=O)c3cn(c4c3cccc
    4/C=C/C(=O)O)C; CC(C)c1onc(c2c(Cl)cccc2C
    l)c1C(=O)c3cn(C)c4c(cccc34)/C=C/C(O)=O    		 (2E)-3-{3-[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carbonyl]-1-methyl-1H-indol-7-yl}prop-2-enoic acid
    13905 AOV 36 C10 H17 N5 O14 P2 V InChI=1S/C10H15N5O10P2.3H
    2O.O.V/c11-8-5-9(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)(H2,18,19,20)
    ;3*1H2;;/q;;;;;+4/p-4/t4-
    ,6-,7-,10-;;;;;/m1...../s
    1;
    SWCHWRVRYDCWAN-AZGWGOJFSA-J    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[V](=O
    )(O)(O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)COP(=O)(O)OP(=O)(O)O[V](=O)(O)(O)O)
    O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](
    O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[CH](O)
    [CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO
    [P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[C@
    @H](O)[C@H]3O    		 ADP ORTHOVANADATE
    13906 AOW 2 C24 H24 Cl N4 O2 InChI=1S/C24H24ClN4O2/c1-
    2-17-6-3-4-7-18(17)19-11-
    10-16(14-20(19)25)15-26-1
    3-12-23-27-21-8-5-9-22(29
    (30)31)24(21)28-23/h3-11,
    14,26H,2,12-13,15H2,1H3,(
    H,27,28)(H,30,31)/q+1;
    ZWQQIHSRGSCGEI-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(CNCCc3[nH]c4c(cccc4[N+](
    O)=O)n3)cc2Cl; CCc1ccccc1c2ccc(cc2Cl)CNC
    Cc3[nH]c4c(n3)cccc4[N+](=O)O    		 [2-[2-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methylamino]ethyl]-3~{H}-benzimidazol-4-yl]-oxidanyl-oxidanylidene-azanium
    13907 AOX
    CHEMBL272195
    ZINC000003861661    		 5 C19 H30 O2 InChI=1S/C19H30O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h12-16,20H,3-11
    H2,1-2H3/t12-,13-,14-,15-
    ,16-,18-,19-/m0/s1;
    QGXBDMJGAMFCBF-LUJOEAJASA-N    		 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2
    CC[C@]4([C@H]3CCC4=O)C)O; CC12CCC(CC1CCC
    3C2CCC4(C3CCC4=O)C)O; O=C2C1(CCC3C(C1CC2
    )CCC4C3(CCC(O)C4)C)C; C[C@]12CC[C@H](O)C
    [C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3
    CCC4=O; C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]
    2CC[C]4(C)[CH]3CCC4=O    		 (3Beta,5alpha)-3-Hydroxyandrostan-17-one;
    Epiandrosterone
    13908 AOY
    CHEMBL4209934    		 4 C12 H13 N O2 InChI=1S/C12H13NO2/c14-12
    -10(5-4-8-15-12)9-13-11-6
    -2-1-3-7-11/h1-3,6-7,9,13
    H,4-5,8H2/b10-9+;
    OFOTXGOGHOCRQE-MDZDMXLPSA-N    		 c1ccc(cc1)NC=C2CCCOC2=O; c1ccc(cc1)N/C=C
    /2\CCCOC2=O; N(c1ccccc1)/C=C2\CCCOC2=O;
    O=C1OCCC\C1=C/Nc2ccccc2; O=C1OCCCC1=CNc2
    ccccc2    		 (3E)-3-[(phenylamino)methylidene]oxan-2-one
    13909 AOZ 2 C9 H13 N3 O4 InChI=1S/C9H13N3O4/c1-5(8
    (13)14)12-7(9(15)16)2-6-3
    -10-4-11-6/h3-5,7,12H,2H2
    ,1H3,(H,10,11)(H,13,14)(H
    ,15,16)/t5-,7+/m1/s1;
    KEMGAOPOGGLPBQ-VDTYLAMSSA-N    		 CC(C(=O)O)NC(Cc1c[nH]cn1)C(=O)O; C[CH](N
    [CH](Cc1c[nH]cn1)C(O)=O)C(O)=O; C[C@@H](
    N[C@@H](Cc1c[nH]cn1)C(O)=O)C(O)=O    		 Histopine
    13910 AP
    CHEMBL400756
    ZINC000001504382    		 0 C16 H11 N InChI=1S/C16H11N/c17-14-9
    -7-12-5-4-10-2-1-3-11-6-8
    -13(14)16(12)15(10)11/h1-
    9H,17H2;
    YZVWKHVRBDQPMQ-UHFFFAOYSA-N    		 c1cc2ccc3ccc(c4c3c2c(c1)cc4)N; c4cc2ccc1
    ccc(N)c3c1c2c(cc3)c4; Nc1ccc2ccc3cccc4cc
    c1c2c34    		 N-1-AMINOPYRENE
    13911 AP0
    ZINC000150348266    		 9 C22 H30 N6 O14 P2 InChI=1S/C22H30N6O14P2/c1
    -10(29)11-3-2-4-27(5-11)2
    1-17(32)15(30)12(40-21)6-
    38-43(34,35)42-44(36,37)3
    9-7-13-16(31)18(33)22(41-
    13)28-9-26-14-19(23)24-8-
    25-20(14)28/h2,4-5,8-9,12
    -13,15-18,21-22,30-33H,3,
    6-7H2,1H3,(H,34,35)(H,36,
    37)(H2,23,24,25)/t12-,13-
    ,15-,16-,17-,18-,21-,22-/
    m1/s1;
    CIWXCGUGRDQCHH-RBEMOOQDSA-N    		 CC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P](O)
    (=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C
    @@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
    ; Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)
    OCC2OC(N3C=C(CC=C3)C(C)=O)C(O)C2O)C(O)C1
    O; CC(=O)C1=CN(C=CC1)C2C(C(C(O2)COP(=O)(
    O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O
    )O)O)O; CC(=O)C1=CN(C=CC1)[C@H]2[C@@H]([
    C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(
    O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c
    4ncnc5N)O)O)O)O; CC(=O)C1=CN(C=CC1)[CH]2
    O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH
    ]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)
    [CH]2O    		 ACETYL PYRIDINE ADENINE DINUCLEOTIDE, REDUCED
    13912 AP1
    CHEMBL110674
    DB01723
    ZINC000024433235    		 2 C38 H47 N O11 InChI=1S/C38H47NO11/c1-7-
    28(26-21-33(46-4)36(48-6)
    34(22-26)47-5)37(42)39-18
    -9-8-13-29(39)38(43)50-30
    (25-11-10-12-27(20-25)49-
    23-35(40)41)16-14-24-15-1
    7-31(44-2)32(19-24)45-3/h
    10-12,15,17,19-22,28-30H,
    7-9,13-14,16,18,23H2,1-6H
    3,(H,40,41)/t28-,29-,30+/
    m0/s1;
    XCCRAOPQCACRFC-OIFRRMEBSA-N    		 CC[C@@H](c1cc(c(c(c1)OC)OC)OC)C(=O)N2CCC
    C[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4
    cccc(c4)OCC(=O)O; O=C(N3C(C(=O)OC(c1cccc
    (OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3)C(
    c4cc(OC)c(OC)c(OC)c4)CC; CC[C@H](C(=O)N1
    CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2
    )c3cccc(OCC(O)=O)c3)c4cc(OC)c(OC)c(OC)c4
    ; CC[CH](C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2
    ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3)c4cc(O
    C)c(OC)c(OC)c4; CCC(c1cc(c(c(c1)OC)OC)OC
    )C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC
    )c4cccc(c4)OCC(=O)O    		 {3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1-[2-(3,4,5-TRIMETHOXY-PHENYL)-BUTYRYL]-PIPERIDIN-2YL}-VINYLOXY)-PROPYL]-PHENOXY}-ACETIC ACID
    13913 AP2
    CHEMBL583969
    DB03148
    ZINC000013527614    		 17 C11 H17 N5 O9 P2 InChI=1S/C11H17N5O9P2/c12
    -9-6-10(14-2-13-9)16(3-15
    -6)11-8(18)7(17)5(25-11)1
    -24-27(22,23)4-26(19,20)2
    1/h2-3,5,7-8,11,17-18H,1,
    4H2,(H,22,23)(H2,12,13,14
    )(H2,19,20,21)/t5-,7-,8-,
    11-/m1/s1;
    OLCWZBFDIYXLAA-IOSLPCCCSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(
    =O)(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[
    CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]
    3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)CO[P@@](=O)(CP(=O)(O)O)O)O)O)
    N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@]
    (O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O; O=
    P(O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)
    C(O)C3O    		 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
    13914 AP3
    ZINC000005963859    		 1 C11 H19 N O5 S InChI=1S/C11H19NO5S/c1-10
    (2,17)5(8(13)14)7-12-6(9(
    15)16)11(3,4)18-7/h5-7,12
    ,17H,1-4H3,(H,13,14)(H,15
    ,16)/t5-,6+,7-/m1/s1;
    MAATUKZAHQWKEG-DSYKOEDSSA-N    		 O=C(O)C(C(O)(C)C)C1SC(C(C(=O)O)N1)(C)C;
    CC(C)(O)[CH]([CH]1N[CH](C(O)=O)C(C)(C)S1
    )C(O)=O; CC(C)(O)[C@H]([C@@H]1N[C@@H](C(
    O)=O)C(C)(C)S1)C(O)=O; CC1([C@@H](N[C@H]
    (S1)[C@H](C(=O)O)C(C)(C)O)C(=O)O)C; CC1(
    C(NC(S1)C(C(=O)O)C(C)(C)O)C(=O)O)C    		 2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
    13915 AP4
    DB03332
    ZINC000012503472    		 3 C8 H9 N5 O3 InChI=1S/C8H9N5O3/c9-7-11
    -5-4(6(14)12-7)13-3(1-10-
    5)2-16-8(13)15/h3H,1-2H2,
    (H4,9,10,11,12,14)/t3-/m1
    /s1;
    XAZOBOCYEGBXHD-GSVOUGTGSA-N    		 NC1=NC2=C(N3[CH](CN2)COC3=O)C(=O)N1; O=C
    1C3=C(N=C(N)N1)NCC2N3C(=O)OC2; C1C2COC(=
    O)N2C3=C(N1)N=C(NC3=O)N; C1[C@@H]2COC(=O
    )N2C3=C(N1)N=C(NC3=O)N; NC1=NC2=C(N3[C@H
    ](CN2)COC3=O)C(=O)N1    		 7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA-5,6,8,9B-TETRAAZA-CYCLOPENTA[A]NAPHTHALENE-1,9-DIONE;
    5,6-CYCLIC-TETRAHYDROPTERIDINE
    13916 AP5
    CHEMBL437508
    DB01717
    ZINC000096085195    		 128 C20 H29 N10 O22 P5 InChI=1S/C20H29N10O22P5/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-13(33)11(31)7(4
    7-19)1-45-53(35,36)49-55(
    39,40)51-57(43,44)52-56(4
    1,42)50-54(37,38)46-2-8-1
    2(32)14(34)20(48-8)30-6-2
    8-10-16(22)24-4-26-18(10)
    30/h3-8,11-14,19-20,31-34
    H,1-2H2,(H,35,36)(H,37,38
    )(H,39,40)(H,41,42)(H,43,
    44)(H2,21,23,25)(H2,22,24
    ,26)/t7-,8-,11-,12-,13-,1
    4-,19-,20-/m1/s1;
    OIMACDRJUANHTJ-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C
    (C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[
    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)n
    5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O; c1nc(c
    2c(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[P@@
    ](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H
    ]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N; Nc
    1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)nc
    nc56)[CH](O)[CH]3O    		 BIS(ADENOSINE)-5'-PENTAPHOSPHATE
    13917 AP6
    DB02911
    ZINC000003870723    		 4 C12 H14 N6 InChI=1S/C12H14N6/c13-10-
    9-11(18-12(14)17-10)15-6-
    8(16-9)7-4-2-1-3-5-7/h1-5
    ,8,16H,6H2,(H5,13,14,15,1
    7,18)/t8-/m0/s1;
    VEKRIXRQADJFAG-QMMMGPOBSA-N    		 c1ccc(cc1)C2CNc3c(c(nc(n3)N)N)N2; Nc1nc(
    N)c2N[CH](CNc2n1)c3ccccc3; n3c(nc2c(NC(c
    1ccccc1)CN2)c3N)N; c1ccc(cc1)[C@@H]2CNc3
    c(c(nc(n3)N)N)N2; Nc1nc(N)c2N[C@@H](CNc2
    n1)c3ccccc3    		 2,4-DIAMINO-6-PHENYL-5,6,7,8,-TETRAHYDROPTERIDINE
    13918 AP7 0 C10 H15 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)/p+1/t4-,6-,
    7-,10-/m1/s1;
    UDMBCSSLTHHNCD-KQYNXXCUSA-O    		 c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)O)O)N; Nc1[nH+]cn
    c2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C
    @@H](O)[C@H]3O; c1[nH+]c(c2c(n1)n(cn2)C3
    C(C(C(O3)COP(=O)(O)O)O)O)N; O=P(O)(O)OCC
    3OC(n2cnc1c(N)[nH+]cnc12)C(O)C3O; Nc1[nH
    +]cnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]3O    		 N1-PROTONATED ADENOSINE-5'-MONOPHOSPHATE
    13919 AP8
    DB04629    		 1 C59 H101 N3 O14 InChI=1S/C59H101N3O14/c1-
    38-27-28-39(2)50(72-18)31
    -29-40(3)56(67)44(7)52(76
    -59(69)49(36-70-16)61(13)
    14)24-20-19-21-26-54(65)7
    4-51(25-22-23-48(35-38)71
    -17)43(6)55(66)41(4)30-32
    -53(75-58(68)46(9)60(11)1
    2)45(8)57(73-47(10)64)42(
    5)33-34-62(15)37-63/h19-2
    3,26,28,33-34,37-38,40-46
    ,48-53,55-57,66-67H,24-25
    ,27,29-32,35-36H2,1-18H3/
    b20-19+,23-22+,26-21+,34-
    33+,39-28+/t38-,40-,41+,4
    2-,43-,44-,45+,46+,48+,49
    +,50+,51+,52-,53-,55+,56-
    ,57-/m1/s1;
    JMXMEKJLQWJRHY-GDEZZODWSA-N    		 C[C@@H]1CC[C@@H](/C(=C/C[C@H](C[C@H](\C=
    C\C[C@H](OC(=O)\C=C\C=C\C[C@H]([C@H]([C@
    @H]1O)C)OC(=O)[C@H](COC)N(C)C)[C@@H](C)[
    C@H]([C@@H](C)CC[C@H]([C@H](C)[C@@H]([C@
    H](C)\C=C\N(C)C=O)OC(=O)C)OC(=O)[C@H](C)
    N(C)C)O)OC)C)/C)OC; COC[CH](N(C)C)C(=O)O
    [CH]1CC=CC=CC(=O)O[CH](CC=C[CH](C[CH](C)
    CC=C(C)[CH](CC[CH](C)[CH](O)[CH]1C)OC)OC
    )[CH](C)[CH](O)[CH](C)CC[CH](OC(=O)[CH](
    C)N(C)C)[CH](C)[CH](OC(C)=O)[CH](C)C=CN(
    C)C=O; O=CN(\C=C\C(C)C(OC(=O)C)C(C)C(OC(
    =O)C(N(C)C)C)CCC(C)C(O)C(C)C1OC(=O)C=CC=
    CCC(OC(=O)C(N(C)C)COC)C(C)C(O)C(C)CCC(OC
    )C(=CCC(CC(OC)C=CC1)C)C)C; COC[C@H](N(C)
    C)C(=O)O[C@@H]1C\C=C\C=C\C(=O)O[C@@H](C/
    C=C/[C@@H](C[C@H](C)C/C=C(C)/[C@H](CC[C@
    @H](C)[C@@H](O)[C@@H]1C)OC)OC)[C@@H](C)[
    C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)
    N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C
    \N(C)C=O; CC1CCC(C(=CCC(CC(C=CCC(OC(=O)C
    =CC=CCC(C(C1O)C)OC(=O)C(COC)N(C)C)C(C)C(
    C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(
    =O)C(C)N(C)C)O)OC)C)C)OC    		 (8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R,9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[FORMYL(MET HYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC-10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAMETHYL-2-OXOOXACYCLOTE TRACOSA-3,5,15,21-TETRAEN-8-YL N,N,O-TRIMETHYLSERINATE;
    APLYRONINE A
    13920 AP9
    DB07379    		 1 C19 H26 Cl N7 O InChI=1S/C19H26ClN7O/c1-1
    0(2)15(8-28)24-19-25-17(2
    3-14-6-12(20)5-13(21)7-14
    )16-18(26-19)27(9-22-16)1
    1(3)4/h5-7,9-11,15,28H,8,
    21H2,1-4H3,(H2,23,24,25,2
    6)/t15-/m1/s1;
    RAMROQQYRRQPDL-OAHLLOKOSA-N    		 CC(C)[CH](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3nc
    n(C(C)C)c3n1; Clc1cc(N)cc(c1)Nc3nc(nc2c3
    ncn2C(C)C)NC(C(C)C)CO; CC(C)[C@@H](CO)Nc
    1nc(c2c(n1)n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N;
    CC(C)[C@@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c
    3ncn(C(C)C)c3n1; CC(C)C(CO)Nc1nc(c2c(n1)
    n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N    		 (2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL;
    AMINOPURVALANOL
    13921 APA
    ZINC000015277701    		 6 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c11-9
    (12)7-3-1-6(2-4-7)5-8(13)
    10(14)15/h1-4,8,13H,5H2,(
    H3,11,12)(H,14,15)/t8-/m0
    /s1;
    FAFAPKBWTCDDJC-QMMMGPOBSA-N    		 [H]/N=C(/c1ccc(cc1)C[C@@H](C(=O)O)O)\N;
    NC(=N)c1ccc(C[C@H](O)C(O)=O)cc1; NC(=N)c
    1ccc(C[CH](O)C(O)=O)cc1; O=C(O)C(O)Cc1cc
    c(cc1)C(=[N@H])N; c1cc(ccc1CC(C(=O)O)O)C
    (=N)N    		 (2S)-3-(4-carbamimidoylphenyl)-2-hydroxypropanoic acid
    13922 APB
    CHEMBL20852
    DB01896
    ZINC000169743006    		 7 C6 H8 B N O2 InChI=1S/C6H8BNO2/c8-6-3-
    1-2-5(4-6)7(9)10/h1-4,9-1
    0H,8H2;
    JMZFEHDNIAQMNB-UHFFFAOYSA-N    		 Nc1cccc(c1)B(O)O; B(c1cccc(c1)N)(O)O; OB
    (O)c1cccc(N)c1    		 M-AMINOPHENYLBORONIC ACID
    13923 APC
    CHEMBL132722
    DB02596
    ZINC000008295117    		 342 C11 H18 N5 O12 P3 InChI=1S/C11H18N5O12P3/c1
    2-9-6-10(14-2-13-9)16(3-1
    5-6)11-8(18)7(17)5(27-11)
    1-26-29(19,20)4-30(21,22)
    28-31(23,24)25/h2-3,5,7-8
    ,11,17-18H,1,4H2,(H,19,20
    )(H,21,22)(H2,12,13,14)(H
    2,23,24,25)/t5-,7-,8-,11-
    /m1/s1;
    CAWZRIXWFRFUQB-IOSLPCCCSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)
    O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H]
    (CO[P@@](O)(=O)C[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)(CP(=O)(O)OP(=O)(O)O)O)O)
    O)N; O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n
    2cnc1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(cnc12
    )[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](
    O)(O)=O)[CH](O)[CH]3O    		 DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
    ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
    13924 APD
    CHEMBL1231013
    DB02685
    ZINC000001652106    		 3 C10 H13 N O2 InChI=1S/C10H13NO2/c1-7-3
    -2-4-8(5-7)6-9(11)10(12)1
    3/h2-5,9H,6,11H2,1H3,(H,1
    2,13)/t9-/m0/s1;
    JZRBSTONIYRNRI-VIFPVBQESA-N    		 Cc1cccc(c1)CC(C(=O)O)N; O=C(O)C(N)Cc1ccc
    c(c1)C; Cc1cccc(C[CH](N)C(O)=O)c1; Cc1cc
    cc(C[C@H](N)C(O)=O)c1; Cc1cccc(c1)C[C@@H
    ](C(=O)O)N    		 3-METHYLPHENYLALANINE
    13925 APE
    ZINC000034930897    		 0 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c10-8(
    11-9(12)13)6-7-4-2-1-3-5-
    7/h1-5,8,11H,6,10H2,(H,12
    ,13)/t8-/m1/s1;
    FLUFSDHXTIFIQO-MRVPVSSYSA-N    		 c1ccc(cc1)CC(N)NC(=O)O; c1ccc(cc1)C[C@H]
    (N)NC(=O)O; N[CH](Cc1ccccc1)NC(O)=O; O=C
    (O)NC(N)Cc1ccccc1; N[C@@H](Cc1ccccc1)NC(
    O)=O    		 (1-AMINO-2-PHENYL-ETHYL)-CARBAMIC ACID
    13926 APF
    DB07380    		 2 C12 H12 F3 N O2 InChI=1S/C12H12F3NO2/c1-8
    (17)16-10(11(18)12(13,14)
    15)7-9-5-3-2-4-6-9/h2-6,1
    0H,7H2,1H3,(H,16,17)/t10-
    /m0/s1;
    JTIIYPHJIDENCW-JTQLQIEISA-N    		 CC(=O)N[CH](Cc1ccccc1)C(=O)C(F)(F)F; FC(
    F)(F)C(=O)C(NC(=O)C)Cc1ccccc1; CC(=O)N[C
    @@H](Cc1ccccc1)C(=O)C(F)(F)F; CC(=O)NC(C
    c1ccccc1)C(=O)C(F)(F)F    		 1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)
    13927 APG
    DB07381
    ZINC000000161958    		 5 C9 H10 O3 InChI=1S/C9H10O3/c1-9(12,
    8(10)11)7-5-3-2-4-6-7/h2-
    6,12H,1H3,(H,10,11)/t9-/m
    0/s1;
    NWCHELUCVWSRRS-VIFPVBQESA-N    		 CC(c1ccccc1)(C(=O)O)O; O=C(O)C(O)(c1cccc
    c1)C; C[C@](c1ccccc1)(C(=O)O)O; C[C](O)(
    C(O)=O)c1ccccc1; C[C@@](O)(C(O)=O)c1cccc
    c1    		 ATROLACTIC ACID (2-PHENYL-LACTIC ACID)
    13928 APH 0 C10 H13 N3 O2 InChI=1S/C10H13N3O2/c11-8
    (10(14)15)5-6-1-3-7(4-2-6
    )9(12)13/h1-4,8H,5,11H2,(
    H3,12,13)(H,14,15)/t8-/m1
    /s1;
    XPRCPVGCTGELMN-MRVPVSSYSA-N    		 N[C@H](Cc1ccc(cc1)C(N)=N)C(O)=O; c1cc(cc
    c1CC(C(=O)O)N)C(=N)N; c1cc(ccc1C[C@H](C(
    =O)O)N)C(=N)N; N[CH](Cc1ccc(cc1)C(N)=N)C
    (O)=O; O=C(O)C(N)Cc1ccc(cc1)C(=[N@H])N    		 P-AMIDINOPHENYL-3-ALANINE;
    D-BETA(4-AMIDINOPHENYL)-ALANINE
    13929 API
    CHEMBL415306
    ZINC000001532722    		 49 C7 H14 N2 O4 InChI=1S/C7H14N2O4/c8-4(6
    (10)11)2-1-3-5(9)7(12)13/
    h4-5H,1-3,8-9H2,(H,10,11)
    (H,12,13)/t4-,5+;
    GMKMEZVLHJARHF-SYDPRGILSA-N    		 N[CH](CCC[CH](N)C(O)=O)C(O)=O; C(C[C@H](
    C(=O)O)N)C[C@@H](C(=O)O)N; C(CC(C(=O)O)N
    )CC(C(=O)O)N; N[C@@H](CCC[C@@H](N)C(O)=O
    )C(O)=O; O=C(O)C(N)CCCC(C(=O)O)N    		 2,6-DIAMINOPIMELIC ACID
    13930 APJ
    CHEMBL1231018
    DB07382
    ZINC000040163635    		 28 C17 H16 N8 InChI=1S/C17H16N8/c1-2-10
    (1)13-8-16(25-24-13)22-15
    -5-6-18-17(23-15)21-11-3-
    4-12-14(7-11)20-9-19-12/h
    3-10H,1-2H2,(H,19,20)(H3,
    18,21,22,23,24,25);
    WJNBSTLIALIIEW-UHFFFAOYSA-N    		 n2c1cc(ccc1nc2)Nc5nc(Nc3cc(nn3)C4CC4)ccn
    5; C1CC1c2cc([nH]n2)Nc3ccnc(Nc4ccc5[nH]c
    nc5c4)n3; c1cc2c(cc1Nc3nccc(n3)Nc4cc(n[n
    H]4)C5CC5)nc[nH]2    		 N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
    13931 APK
    ZINC000058655693    		 0 C16 H26 N7 O7 P InChI=1S/C16H26N7O7P/c17-
    9(5-24)3-1-2-4-22-31(27,2
    8)29-6-10-12(25)13(26)16(
    30-10)23-8-21-11-14(18)19
    -7-20-15(11)23/h5,7-10,12
    -13,16,25-26H,1-4,6,17H2,
    (H2,18,19,20)(H2,22,27,28
    )/t9-,10+,12+,13+,16+/m0/
    s1;
    JVYVZNSNEJRNON-UOYPZJKHSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(NCCCC[C@@H](C=O)N)O)O)
    O)N; N[CH](CCCCN[P](O)(=O)OC[CH]1O[CH]([
    CH](O)[CH]1O)n2cnc3c(N)ncnc23)C=O; N[C@@
    H](CCCCN[P@@](O)(=O)OC[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O)n2cnc3c(N)ncnc23)C=O; c1nc(c
    2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NCCCCC(C=
    O)N)O)O)O)N; O=CC(N)CCCCNP(=O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O    		 5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOSPHORYL]ADENOSINE
    13932 APL
    DB07383
    ZINC000002047038    		 1 C12 H14 F3 N O3 InChI=1S/C12H14F3NO3/c1-8
    (17)16-10(11(18,19)12(13,
    14)15)7-9-5-3-2-4-6-9/h2-
    6,10,18-19H,7H2,1H3,(H,16
    ,17)/t10-/m0/s1;
    NETPVFJEHOGNPJ-JTQLQIEISA-N    		 CC(=O)N[C@@H](Cc1ccccc1)C(C(F)(F)F)(O)O;
    CC(=O)N[C@@H](Cc1ccccc1)C(O)(O)C(F)(F)F
    ; CC(=O)N[CH](Cc1ccccc1)C(O)(O)C(F)(F)F;
    FC(F)(F)C(O)(O)C(NC(=O)C)Cc1ccccc1; CC(
    =O)NC(Cc1ccccc1)C(C(F)(F)F)(O)O    		 N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE
    13933 APM
    ZINC000006505666    		 0 C10 H13 N3 O2 InChI=1S/C10H13N3O2/c11-8
    (10(14)15)5-6-2-1-3-7(4-6
    )9(12)13/h1-4,8H,5,11H2,(
    H3,12,13)(H,14,15)/t8-/m0
    /s1;
    NIOKQPJRXDRREF-QMMMGPOBSA-N    		 O=C(O)C(N)Cc1cc(ccc1)C(=[N@H])N; c1cc(cc
    (c1)C(=N)N)CC(C(=O)O)N; N[CH](Cc1cccc(c1
    )C(N)=N)C(O)=O; N[C@@H](Cc1cccc(c1)C(N)=
    N)C(O)=O; c1cc(cc(c1)C(=N)N)C[C@@H](C(=O
    )O)N    		 M-AMIDINOPHENYL-3-ALANINE
    13934 APN 0 C11 H16 N7 O3 InChI=1S/C11H15N7O3/c12-1
    -2-17(4-8(20)21)7(19)3-18
    -6-16-9-10(13)14-5-15-11(
    9)18/h5-6H,1-4,12H2,(H,20
    ,21)(H2,13,14,15)/p+1;
    DUMWERDMQQCWPO-UHFFFAOYSA-O    		 Nc1ncnc2n(CC(=O)N(CC[NH3+])CC(O)=O)cnc12
    ; O=C(O)CN(C(=O)Cn1c2ncnc(c2nc1)N)CC[NH3
    +]; c1nc(c2c(n1)n(cn2)CC(=O)N(CC[NH3+])C
    C(=O)O)N    		 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE
    13935 APO
    CHEMBL1231023
    DB03292
    ZINC000003873029    		 5 C3 H8 N O5 P InChI=1S/C3H8NO5P/c4-2(3(
    5)6)1-10(7,8)9/h2H,1,4H2,
    (H,5,6)(H2,7,8,9)/t2-/m1/
    s1;
    LBTABPSJONFLPO-UWTATZPHSA-N    		 C(C(C(=O)O)N)P(=O)(O)O; O=C(O)C(N)CP(=O)
    (O)O; N[C@H](C[P](O)(O)=O)C(O)=O; C([C@H
    ](C(=O)O)N)P(=O)(O)O; N[CH](C[P](O)(O)=O
    )C(O)=O    		 D-2-AMINO-3-PHOSPHONO-PROPIONIC ACID
    13936 APP
    DB07384
    ZINC000169386053    		 0 C8 H13 N O3 InChI=1S/C8H13NO3/c1-6(10
    )9-5-3-2-4-7(9)8(11)12/h7
    H,2-5H2,1H3,(H,11,12)/t7-
    /m0/s1;
    JACZWLDAHFCGCC-ZETCQYMHSA-N    		 CC(=O)N1CCCCC1C(=O)O; CC(=O)N1CCCC[C@H]1
    C(=O)O; CC(=O)N1CCCC[CH]1C(O)=O; CC(=O)N
    1CCCC[C@H]1C(O)=O; O=C(N1C(C(=O)O)CCCC1)
    C    		 1-ACETYL-2-CARBOXYPIPERIDINE
    13937 APQ
    DB02599
    ZINC000005838995    		 1 C12 H16 N4 O S InChI=1S/C12H16N4OS/c1-2-
    3-18-6-7-4-8(13)5-9-10(7)
    15-12(14)16-11(9)17/h4-5H
    ,2-3,6,13H2,1H3,(H3,14,15
    ,16,17);
    RSKNEWMEOVQZII-UHFFFAOYSA-N    		 CCCSCc1cc(N)cc2C(=O)NC(=Nc12)N; O=C1c2c(
    N=C(N1)N)c(cc(N)c2)CSCCC; CCCSCc1cc(cc2c
    1N=C(NC2=O)N)N    		 2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE
    13938 APR
    CHEMBL1231026
    ZINC000017654550    		 343 C15 H23 N5 O14 P2 InChI=1S/C15H23N5O14P2/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-10(23)8(21)5(32-
    14)1-30-35(26,27)34-36(28
    ,29)31-2-6-9(22)11(24)15(
    25)33-6/h3-6,8-11,14-15,2
    1-25H,1-2H2,(H,26,27)(H,2
    8,29)(H2,16,17,18)/t5-,6-
    ,8-,9-,10-,11-,14-,15-/m1
    /s1;
    SRNWOUGRCWSEMX-KEOHHSTQSA-N    		 O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)O
    P(=O)(O)OCC4OC(O)C(O)C4O; c1nc(c2c(n1)n(
    cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](
    =O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([
    C@@H](O4)O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)
    C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(
    O4)O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O
    )[CH](O)[CH]4O)[CH](O)[CH]3O; Nc1ncnc2n(
    cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@]
    (O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4
    O)[C@@H](O)[C@H]3O    		 ADENOSINE-5-DIPHOSPHORIBOSE
    13939 APS
    DB03000
    ZINC000002046907    		 2 C8 H11 N5 O InChI=1S/C8H11N5O/c1-5(14
    )2-13-4-12-6-7(9)10-3-11-
    8(6)13/h3-5,14H,2H2,1H3,(
    H2,9,10,11)/t5-/m0/s1;
    MJZYTEBKXLVLMY-YFKPBYRVSA-N    		 C[CH](O)Cn1cnc2c(N)ncnc12; C[C@H](O)Cn1c
    nc2c(N)ncnc12; CC(Cn1cnc2c1ncnc2N)O; C[C
    @@H](Cn1cnc2c1ncnc2N)O; n1c(c2ncn(c2nc1)
    CC(O)C)N    		 9-HYDROXYPROPYLADENINE, S-ISOMER
    13940 APT
    DB04357    		 2 C14 H13 N6 O3 InChI=1S/C14H12N6O3/c15-1
    4-19-11-10(12(21)20-14)18
    -9(6-17-11)5-16-8-3-1-7(2
    -4-8)13(22)23/h1-4,6,16H,
    5H2,(H,22,23)(H3,15,17,19
    ,20,21)/p+1;
    JOAQINSXLLMRCV-UHFFFAOYSA-O    		 c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc([nH+]3
    )N)O; Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cn
    c2[nH+]1; O=C(O)c1ccc(cc1)NCc2nc3c(nc2)[
    nH+]c(nc3O)N    		 2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM;
    PTERIC ACID
    13941 APU
    DB01792
    ZINC000024469737    		 8 C19 H25 N7 O15 P2 InChI=1S/C19H25N7O15P2/c2
    0-15-10-16(22-5-21-15)26(
    6-23-10)18-11(29)13(7(3-2
    7)38-18)41-43(35,36)37-4-
    8-14(40-42(32,33)34)12(30
    )17(39-8)25-2-1-9(28)24-1
    9(25)31/h1-2,5-8,11-14,17
    -18,27,29-30H,3-4H2,(H,35
    ,36)(H2,20,21,22)(H,24,28
    ,31)(H2,32,33,34)/t7-,8-,
    11-,12-,13-,14-,17-,18-/m
    1/s1;
    FZCSEXOMUJFOHQ-KPKSGTNCSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](
    O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@
    H]4O[P](O)(O)=O)N5C=CC(=O)NC5=O)[C@H]3O;
    O=C1C=CN(C(=O)N1)C2OC(C(OP(=O)(O)O)C2O)
    COP(=O)(O)OC5C(OC(n4cnc3c(ncnc34)N)C5O)C
    O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]
    ([C@H](O3)CO)O[P@](=O)(O)OC[C@@H]4[C@H](
    [C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)OP(=O)
    (O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C
    O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=O)NC5=O)
    O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O
    [CH](CO)[CH](O[P](O)(=O)OC[CH]4O[CH]([CH
    ](O)[CH]4O[P](O)(O)=O)N5C=CC(=O)NC5=O)[C
    H]3O    		 ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE
    13942 APV
    ZINC000015877739    		 1 C13 H19 N3 O7 S InChI=1S/C13H19N3O7S/c14-
    5(12(20)21)2-1-3-7(18)15-
    8-10(19)16-9(13(22)23)6(4
    -17)24-11(8)16/h5-6,8-9,1
    1,17H,1-4,14H2,(H,15,18)(
    H,20,21)(H,22,23)/t5-,6+,
    8+,9+,11+/m0/s1;
    ONQGMOJLKCORAC-DANLAGSESA-N    		 C(C[C@@H](C(=O)O)N)CC(=O)N[C@H]1[C@@H]2N
    (C1=O)[C@H]([C@H](S2)CO)C(=O)O; C(CC(C(=
    O)O)N)CC(=O)NC1C2N(C1=O)C(C(S2)CO)C(=O)O
    ; O=C2N1C(C(=O)O)C(SC1C2NC(=O)CCCC(C(=O)
    O)N)CO; N[C@@H](CCCC(=O)N[C@H]1[C@H]2S[C
    @H](CO)[C@@H](N2C1=O)C(O)=O)C(O)=O; N[CH
    ](CCCC(=O)N[CH]1[CH]2S[CH](CO)[CH](N2C1=
    O)C(O)=O)C(O)=O    		 6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7-OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
    ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N
    13943 APW 1 C10 H14 Mg N6 O9 P2 InChI=1S/C10H16N6O9P2.Mg/
    c11-8-5-9(14-2-13-8)16(3-
    15-5)10-7(18)6(17)4(24-10
    )1-23-27(21,22)25-26(12,1
    9)20;/h2-4,6-7,10,17-18H,
    1H2,(H,21,22)(H2,11,13,14
    )(H3,12,19,20);/q;+2/p-2/
    t4-,6-,7-,10-;/m1./s1;
    XFWUVFOBMRZZRT-MCDZGGTQSA-L    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]4(=O)O[M
    g]O[P](N)(=O)O4)[CH](O)[CH]3O; c1nc(c2c(
    n1)n(cn2)C3C(C(C(O3)COP4(=O)O[Mg]OP(=O)(
    O4)N)O)O)N; O=P4(O[Mg]OP(=O)(OCC3OC(n1c2
    ncnc(N)c2nc1)C(O)C3O)O4)N; c1nc(c2c(n1)n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@]
    4(=O)O[Mg]O[P@](=O)(O4)N)O)O)N; Nc1ncnc2
    n(cnc12)[C@@H]3O[C@H](CO[P@]4(=O)O[Mg]O[
    P@](N)(=O)O4)[C@@H](O)[C@H]3O    		 {5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(HYDROXY-KAPPAO)PHOSPHORYL]ADENOSINATO(2-)}MAGNESIUM;
    MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE
    13944 APX
    DB04497    		 4 C15 H29 N5 O17 P3 InChI=1S/C15H28N5O17P3/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-11(36-38(25,26)2
    7)9(22)6(34-14)2-33-40(30
    ,31)37-39(28,29)32-1-5-8(
    21)10(23)15(24)35-5/h4-6,
    8-12,14-15,17-18,21-24H,1
    -3,16H2,(H,28,29)(H,30,31
    )(H2,25,26,27)/p+1/t5-,6-
    ,8-,9-,10-,11-,12-,14-,15
    -/m1/s1;
    QHNQLFGTVLWISK-MQSGHBOVSA-O    		 O=P(O)(O)OC3C(O)C(OC3n1c2c(nc1)C(N)NC[NH
    2+]2)COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O
    ; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O
    )OCC4C(C(C(O4)O)O)O)O)OP(=O)(O)O)[NH2+]C
    NC2N; N[C@@H]1NC[NH2+]c2n(cnc12)[C@@H]3O
    [C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]
    4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@
    H]3O[P](O)(O)=O; c1nc2c(n1[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)
    OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O
    P(=O)(O)O)[NH2+]CNC2N; N[CH]1NC[NH2+]c2n
    (cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O
    )OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH
    ]3O[P](O)(O)=O    		 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE
    13945 APY
    CHEMBL32189
    ZINC000000011050    		 3 C6 H8 N2 InChI=1S/C6H8N2/c7-5-6-3-
    1-2-4-8-6/h1-4H,5,7H2;
    WOXFMYVTSLAQMO-UHFFFAOYSA-N    		 c1ccnc(c1)CN; n1ccccc1CN; NCc1ccccn1 2-AMINOMETHYL-PYRIDINE
    13946 APZ
    CHEMBL14882
    DB02041
    ZINC000008581462    		 1 C8 H7 N3 O2 InChI=1S/C8H7N3O2/c9-4-1-
    2-5-6(3-4)8(13)11-10-7(5)
    12/h1-3H,9H2,(H,10,12)(H,
    11,13);
    HUDPLKWXRLNSPC-UHFFFAOYSA-N    		 c1cc2c(cc1N)C(=O)NNC2=O; Nc1ccc2C(=O)NNC
    (=O)c2c1; O=C2c1c(ccc(N)c1)C(=O)NN2    		 4-AMINOPHTHALHYDRAZIDE
    13947 AQ0
    CHEMBL4444783    		 1 C19 H17 N3 O2 InChI=1S/C19H17N3O2/c20-2
    2-21-14-8-5-13(6-9-14)18-
    11-17(23)16-10-7-12-3-1-2
    -4-15(12)19(16)24-18/h1-4
    ,7,10-11,13-14H,5-6,8-9H2
    /t13-,14+;
    MCMLNAPQDOZTMY-OKILXGFUSA-N    		 c1ccc2c(c1)ccc3c2OC(=CC3=O)C4CCC(CC4)N=[
    N+]=[N-]; [N-]=[N+]=N[C@@H]1CC[C@@H](CC1
    )C2=CC(=O)c3ccc4ccccc4c3O2; c4c3c(c2OC(C
    1CCC(CC1)\N=[N+]=[N-])=CC(=O)c2cc3)ccc4;
    [N-]=[N+]=N[CH]1CC[CH](CC1)C2=CC(=O)c3c
    cc4ccccc4c3O2    		 2-(cis-4-azidocyclohexyl)-4H-naphtho[1,2-b]pyran-4-one
    13948 AQ1
    CHEMBL4210011
    ZINC000005182435    		 4 C13 H14 F N3 O InChI=1S/C13H14FN3O/c1-2-
    5-9-8-12(18)17-13(15-9)16
    -11-7-4-3-6-10(11)14/h3-4
    ,6-8H,2,5H2,1H3,(H2,15,16
    ,17,18);
    PKDFHRREPYQILX-UHFFFAOYSA-N    		 CCCC1=CC(=O)NC(=N1)Nc2ccccc2F; N2=C(Nc1c
    (F)cccc1)NC(C=C2CCC)=O    		 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
    13949 AQ2
    CHEMBL2164411
    ZINC000095556783    		 1 C21 H25 N3 O4 S2 InChI=1S/C21H25N3O4S2/c1-
    14(2)20-13-19-18(7-10-22-
    21(19)23-20)15-3-5-17(6-4
    -15)30(27,28)24-16-8-11-2
    9(25,26)12-9-16/h3-7,10,1
    3-14,16,24H,8-9,11-12H2,1
    -2H3,(H,22,23);
    QBYYCHRRPPTEBG-UHFFFAOYSA-N    		 CC(C)c1cc2c(ccnc2[nH]1)c3ccc(cc3)S(=O)(=
    O)NC4CCS(=O)(=O)CC4; O=S4(=O)CCC(NS(=O)(
    =O)c3ccc(c2ccnc1nc(cc12)C(C)C)cc3)CC4; C
    C(C)c1[nH]c2nccc(c3ccc(cc3)[S](=O)(=O)NC
    4CC[S](=O)(=O)CC4)c2c1    		 N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-[2-(1-methylethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide
    13950 AQ3
    ZINC000098208669    		 1 C17 H22 N3 O8 P InChI=1S/C17H22N3O8P/c1-1
    0-16(22)12(11(6-18-10)9-2
    8-29(25,26)27)7-19-14(17(
    23)24)8-20-13-4-2-3-5-15(
    13)21/h2-6,14,19-22H,7-9H
    2,1H3,(H,23,24)(H2,25,26,
    27)/t14-/m1/s1;
    SQQFVNZWYFZVSY-CQSZACIVSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CNc2ccccc2O
    )C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C
    @H](CNc2ccccc2O)C(=O)O)O; Cc1ncc(CO[P](O
    )(O)=O)c(CN[C@H](CNc2ccccc2O)C(O)=O)c1O;
    O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CNc
    2ccccc2O; Cc1ncc(CO[P](O)(O)=O)c(CN[CH](
    CNc2ccccc2O)C(O)=O)c1O    		 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine
    13951 AQ4
    CHEMBL553
    DB00530
    ZINC000001546066    		 6 C22 H23 N3 O4 InChI=1S/C22H23N3O4/c1-4-
    16-6-5-7-17(12-16)25-22-1
    8-13-20(28-10-8-26-2)21(2
    9-11-9-27-3)14-19(18)23-1
    5-24-22/h1,5-7,12-15H,8-1
    1H2,2-3H3,(H,23,24,25);
    AAKJLRGGTJKAMG-UHFFFAOYSA-N    		 n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#
    C)ccc3; COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2
    cc1OCCOC; COCCOc1cc2c(cc1OCCOC)ncnc2Nc3c
    ccc(c3)C#C    		 [6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE;
    ERLOTINIB
    13952 AQ5 1 C20 H24 N6 InChI=1S/C20H24N6/c1-2-8-
    25-20(6-1)7-3-11-26(13-20
    )17-5-10-22-19-18(17)15(1
    2-23-19)16-4-9-21-14-24-1
    6/h4-5,9-10,12,14,25H,1-3
    ,6-8,11,13H2,(H,22,23)/t2
    0-/m0/s1;
    UELSMLDRSQFVHG-FQEVSTJZSA-N    		 C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn
    5)c34)NC1; C1CC[C]2(CCCN(C2)c3ccnc4[nH]c
    c(c5ccncn5)c34)NC1; c1cnc2c(c1N3CCCC4(C3
    )CCCCN4)c(c[nH]2)c5ccncn5; c1cnc2c(c1N3C
    CC[C@]4(C3)CCCCN4)c(c[nH]2)c5ccncn5    		 (6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane
    13953 AQ6
    CHEMBL4556229
    DB18052    		 4 C31 H32 N4 O4 InChI=1S/C31H32N4O4/c32-2
    8-25(35-16-14-34(15-17-35
    )21-6-2-1-3-7-21)18-24(33
    -20-12-10-19(11-13-20)31(
    38)39)26-27(28)30(37)23-9
    -5-4-8-22(23)29(26)36/h4-
    5,8-13,18,21,33H,1-3,6-7,
    14-17,32H2,(H,38,39);
    YLGUWQFLCMWHDK-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)N4CCN(
    CC4)C5CCCCC5)Nc6ccc(cc6)C(=O)O; Nc1c(cc(
    Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c1
    3)N5CCN(CC5)C6CCCCC6    		 4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid
    13954 AQ7 0 C12 H20 N2 O4 InChI=1S/C12H20N2O4/c1-3-
    10(15)14-6-4-5-9(7-14)11(
    16)13-8(2)12(17)18/h8-9H,
    3-7H2,1-2H3,(H,13,16)(H,1
    7,18)/t8-,9+/m0/s1;
    HQZBKHPGGGAOQQ-DTWKUNHWSA-N    		 CCC(=O)N1CCC[CH](C1)C(=O)N[CH](C)C(O)=O;
    CCC(=O)N1CCC[C@H](C1)C(=O)N[C@@H](C)C(=
    O)O; CCC(=O)N1CCC[C@H](C1)C(=O)N[C@@H](C
    )C(O)=O; CCC(=O)N1CCCC(C1)C(=O)NC(C)C(=O
    )O; C(=O)(CC)N1CC(C(NC(C)C(=O)O)=O)CCC1    		 N-[(3R)-1-propanoylpiperidine-3-carbonyl]-L-alanine;
    N-[(3R)-1-acryloylpiperidine-3-carbonyl]-L-alanine, bound form
    13955 AQ8 2 C25 H26 Cl N3 O InChI=1S/C25H26ClN3O/c1-3
    -18-7-4-5-8-19(18)20-12-1
    1-17(15-21(20)26)16-27-14
    -13-24-28-22-9-6-10-23(30
    -2)25(22)29-24/h4-12,15,2
    7H,3,13-14,16H2,1-2H3,(H,
    28,29);
    BBCQBZAKORODMM-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4cccc(c
    4n3)OC; CCc1ccccc1c2ccc(CNCCc3[nH]c4cccc
    (OC)c4n3)cc2Cl    		 ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(4-methoxy-1~{H}-benzimidazol-2-yl)ethanamine
    13956 AQ9
    CHEMBL499256
    ZINC000049889356    		 3 C32 H50 O13 InChI=1S/C32H50O13/c1-15-
    11-31-9-5-18-29(2,7-4-8-3
    0(18,3)28(41)44-26-24(39)
    22(37)20(35)16(12-33)42-2
    6)19(31)6-10-32(15,14-31)
    45-27-25(40)23(38)21(36)1
    7(13-34)43-27/h16-27,33-4
    0H,1,4-14H2,2-3H3/t16-,17
    -,18+,19+,20-,21-,22+,23+
    ,24-,25-,26+,27+,29-,30-,
    31-,32+/m1/s1;
    YWPVROCHNBYFTP-OSHKXICASA-N    		 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[
    C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@
    H]([C@H](O5)CO)O)O)O)(C)C(=O)O[C@H]6[C@@
    H]([C@H]([C@@H]([C@H](O6)CO)O)O)O; C[C]1
    2CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]2
    3)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5
    O)C(=O)O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]
    6O; C=C1/C5(CC4(C1)CCC3C(C(OC2OC(C(C(O)C
    2O)O)CO)=O)(C)CCCC3(C4CC5)C)OC6OC(CO)C(O
    )C(O)C6O; C[C@@]12CCC[C@](C)([C@H]1CC[C@
    ]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C
    @H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)O[C
    @@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O;
    CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(
    C(C(C(O5)CO)O)O)O)(C)C(=O)OC6C(C(C(C(O6)
    CO)O)O)O    		 1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose;
    Rubusoside
    13957 AQA 8 C6 H8 O6 InChI=1S/C6H8O6/c7-2-1-3(
    5(9)10)12-6(11)4(2)8/h1-2
    ,4,6-8,11H,(H,9,10)/t2-,4
    +,6-/m0/s1;
    IAKKJSVSFCTLRY-DJSBZWDSSA-N    		 C1=C(OC(C(C1O)O)O)C(=O)O; C1=C(O[C@@H]([
    C@@H]([C@H]1O)O)O)C(=O)O; O=C(O)C=1OC(C(
    C(C=1)O)O)O; O[CH]1OC(=C[CH](O)[CH]1O)C(
    O)=O; O[C@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O    		 4-deoxy-beta-L-threo-hex-4-enopyranuronic acid;
    4-deoxy-beta-L-threo-hex-4-enuronic acid;
    4-deoxy-L-threo-hex-4-enuronic acid;
    4-deoxy-threo-hex-4-enuronic acid
    13958 AQB
    CHEMBL2403819
    ZINC000089469522    		 2 C34 H40 N10 O2 InChI=1S/C34H40N10O2/c1-3
    4(2,3)29-20-30(44(42-29)2
    6-9-6-8-22(35)18-26)41-33
    (46)40-24-13-11-23(12-14-
    24)39-32-27-19-25(15-16-2
    8(27)36-21-37-32)38-31(45
    )10-7-17-43(4)5/h6,8-9,11
    -16,18-21H,7,10,17,35H2,1
    -5H3,(H,38,45)(H,36,37,39
    )(H2,40,41,46);
    WIVSUJLYDAGUDC-UHFFFAOYSA-N    		 CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc
    4cc(nn4c5cccc(N)c5)C(C)(C)C)cc3)c2c1; O=
    C(Nc5cc1c(ncnc1Nc2ccc(cc2)NC(=O)Nc4cc(nn
    4c3cc(ccc3)N)C(C)(C)C)cc5)CCCN(C)C; CC(C
    )(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccc(c
    c3)Nc4c5cc(ccc5ncn4)NC(=O)CCCN(C)C    		 N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-4-(dimethylamino)butanamide
    13959 AQC
    ZINC000005002669    		 0 C15 H9 N O3 InChI=1S/C15H9NO3/c16-15(
    19)8-5-6-11-12(7-8)14(18)
    10-4-2-1-3-9(10)13(11)17/
    h1-7H,(H2,16,19);
    RMBCGKBEXUZXEN-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)N; NC
    (=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1; O=C(N)
    c3ccc2C(=O)c1c(cccc1)C(=O)c2c3    		 9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
    13960 AQD
    ZINC000000538069    		 2 C21 H26 Cl N3 O2 InChI=1S/C21H26ClN3O2/c1-
    14-18(9-10-25(14)13-15-7-
    5-4-6-8-15)24-21(26)16-11
    -17(22)19(23-2)12-20(16)2
    7-3/h4-8,11-12,14,18,23H,
    9-10,13H2,1-3H3,(H,24,26)
    /t14-,18-/m1/s1;
    KRVOJOCLBAAKSJ-RDTXWAMCSA-N    		 COc1c(cc(c(c1)NC)Cl)C(=O)NC2CCN(C2C)Cc3c
    cccc3; CNc1cc(OC)c(cc1Cl)C(=O)N[CH]2CCN(
    Cc3ccccc3)[CH]2C; C[C@@H]1[C@@H](CCN1Cc2
    ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl; CNc1cc(
    OC)c(cc1Cl)C(=O)N[C@@H]2CCN(Cc3ccccc3)[C
    @@H]2C; CC1C(CCN1Cc2ccccc2)NC(=O)c3cc(c(
    cc3OC)NC)Cl    		 Nemonapride;
    N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
    13961 AQE 1 C19 H23 N5 S InChI=1S/C19H23N5S/c1-2-7
    -23-19(5-1)6-3-10-24(13-1
    9)15-4-8-20-17-16(15)14(1
    2-22-17)18-21-9-11-25-18/
    h4,8-9,11-12,23H,1-3,5-7,
    10,13H2,(H,20,22)/t19-/m0
    /s1;
    AZYKATVQZWSITP-IBGZPJMESA-N    		 C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c
    34)NC1; c1cnc2c(c1N3CCCC4(C3)CCCCN4)c(c[
    nH]2)c5nccs5; c1cnc2c(c1N3CCC[C@]4(C3)CC
    CCN4)c(c[nH]2)c5nccs5; C1CC[C@@]2(CCCN(C
    2)c3ccnc4[nH]cc(c5sccn5)c34)NC1    		 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
    13962 AQG
    CHEMBL1802728
    ZINC000022309248    		 4 C23 H30 N6 O2 InChI=1S/C23H30N6O2/c1-3-
    29(4-2)22(30)17-10-12-18(
    13-11-17)26-23-27-20-19(2
    4-15-25-20)21(28-23)31-14
    -16-8-6-5-7-9-16/h10-13,1
    5-16H,3-9,14H2,1-2H3,(H2,
    24,25,26,27,28);
    XHEQSRJCJTWWAH-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1ccc(cc1)Nc2nc3c(c(n2)OCC4C
    CCCC4)[nH]cn3; c12nc(nc(c1ncn2)OCC3CCCCC
    3)Nc4ccc(cc4)C(N(CC)CC)=O; CCN(CC)C(=O)c
    1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1    		 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide
    13963 AQH
    ZINC000263620659    		 12 C17 H27 N5 O16 P2 InChI=1S/C17H27N5O16P2/c1
    8-14-7-15(20-3-19-14)22(4
    -21-7)16-11(28)8(25)6(35-
    16)2-34-39(30,31)38-40(32
    ,33)37-17-12(29)9(26)10(2
    7)13(36-17)5(24)1-23/h3-6
    ,8-13,16-17,23-29H,1-2H2,
    (H,30,31)(H,32,33)(H2,18,
    19,20)/t5-,6-,8-,9-,10-,1
    1-,12-,13+,16-,17-/m1/s1;
    KMSFWBYFWSKGGR-GZNZTODLSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]
    ([C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)
    O)O)O)N; O=P(OP(=O)(OC1OC(C(O)C(O)C1O)C(
    O)CO)O)(OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)
    O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=
    O)O[P](O)(=O)O[CH]4O[CH]([CH](O)CO)[CH](
    O)[CH](O)[CH]4O)[CH](O)[CH]3O; Nc1ncnc2n
    (cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)
    (=O)O[C@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C
    @@H](O)[C@H]4O)[C@@H](O)[C@H]3O; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O
    )OC4C(C(C(C(O4)C(CO)O)O)O)O)O)O)N    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate
    13964 AQI
    CHEMBL5203058    		 2 C13 H8 F N O6 InChI=1S/C13H8FNO6/c14-8-
    1-6(2-9(16)5-8)12(18)7-3-
    10(15(20)21)13(19)11(17)4
    -7/h1-5,16-17,19H;
    UHVIBVZISWKHAF-UHFFFAOYSA-N    		 Oc1cc(F)cc(c1)C(=O)c2cc(O)c(O)c(c2)[N+](
    [O-])=O; c1c(cc(cc1O)F)C(=O)c2cc(c(c(c2)
    O)O)[N+](=O)[O-]    		 (3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone;
    (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone
    13965 AQJ
    ZINC000008214478    		 0 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
    13966 AQK 2 C7 H14 N2 O4 InChI=1S/C7H14N2O4/c8-3-1
    -2-5(7(12)13)9-4-6(10)11/
    h5,9H,1-4,8H2,(H,10,11)(H
    ,12,13)/t5-/m0/s1;
    YVSBHPGVGNJMHM-YFKPBYRVSA-N    		 NCCC[CH](NCC(O)=O)C(O)=O; NCCC[C@H](NCC(
    O)=O)C(O)=O; C(CC(C(=O)O)NCC(=O)O)CN; C(
    C[C@@H](C(=O)O)NCC(=O)O)CN    		 (2~{S})-5-azanyl-2-(2-hydroxy-2-oxoethylamino)pentanoic acid
    13967 AQL 2 C30 H29 N O6 InChI=1S/C30H29NO6/c1-17(
    2)6-7-20-25-23(14-21(32)2
    8(20)34-5)36-24-15-22-19(
    8-11-30(3,4)37-22)29(26(2
    4)27(25)33)35-16-18-9-12-
    31-13-10-18/h6,8-15,32H,7
    ,16H2,1-5H3;
    REKLCXXJHWMMFP-UHFFFAOYSA-N    		 COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCc5ccnc
    c5)c3C(=O)c2c1CC=C(C)C; CC(=CCc1c2c(cc(c
    1OC)O)Oc3cc4c(c(c3C2=O)OCc5ccncc5)C=CC(O
    4)(C)C)C    		 8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
    13968 AQM
    CHEMBL2403820
    ZINC000096273047    		 2 C36 H43 N11 O2 InChI=1S/C36H43N11O2/c1-3
    6(2,3)31-22-32(47(44-31)2
    8-7-5-6-24(37)20-28)43-35
    (49)42-26-10-8-25(9-11-26
    )41-34-29-21-27(12-13-30(
    29)38-23-39-34)40-33(48)1
    4-15-46-18-16-45(4)17-19-
    46/h5-13,20-23H,14-19,37H
    2,1-4H3,(H,40,48)(H,38,39
    ,41)(H2,42,43,49);
    SIXVDPYFTBZLMQ-UHFFFAOYSA-N    		 CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3c
    cc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCN6CCN(CC
    6)C; O=C(Nc5cc1c(ncnc1Nc2ccc(cc2)NC(=O)N
    c4cc(nn4c3cc(ccc3)N)C(C)(C)C)cc5)CCN6CCN
    (C)CC6; CN1CCN(CC1)CCC(=O)Nc2ccc3ncnc(Nc
    4ccc(NC(=O)Nc5cc(nn5c6cccc(N)c6)C(C)(C)C
    )cc4)c3c2    		 N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide
    13969 AQN
    CHEMBL3305895
    ZINC000003875860    		 4 C14 H8 O5 S InChI=1S/C14H8O5S/c15-13-
    9-3-1-2-4-10(9)14(16)12-7
    -8(20(17,18)19)5-6-11(12)
    13/h1-7H,(H,17,18,19);
    MMNWSHJJPDXKCH-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
    ; c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O
    )O; O=S(=O)(O)c3ccc2C(=O)c1c(cccc1)C(=O)
    c2c3    		 9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
    13970 AQO
    CHEMBL6993
    DB03780
    ZINC000013514509    		 3 C8 H7 N3 O InChI=1S/C8H7N3O/c9-8-10-
    6-4-2-1-3-5(6)7(12)11-8/h
    1-4H,(H3,9,10,11,12);
    SDTFBAXSPXZDKC-UHFFFAOYSA-N    		 NC1=Nc2ccccc2C(=O)N1; O=C1c2c(N=C(N1)N)c
    ccc2; c1ccc2c(c1)C(=O)NC(=N2)N    		 2-AMINOQUINAZOLIN-4(3H)-ONE
    13971 AQP
    CHEMBL490984
    ZINC000008551576    		 2 C10 H17 N5 O16 P4 InChI=1S/C10H17N5O16P4/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(28-10)1
    -27-33(21,22)30-35(25,26)
    31-34(23,24)29-32(18,19)2
    0/h2-4,6-7,10,16-17H,1H2,
    (H,21,22)(H,23,24)(H,25,2
    6)(H2,11,12,13)(H2,18,19,
    20)/t4-,6-,7-,10-/m1/s1;
    WWMWAMFHUSTZTA-KQYNXXCUSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3
    OC(n2cnc1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(c
    nc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O
    )(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[
    C@H]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O
    )O[P@@](=O)(O)OP(=O)(O)O)O)O)N; c1nc(c2c
    (n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)
    OP(=O)(O)OP(=O)(O)O)O)O)N; Nc1ncnc2n(cnc
    12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P
    ](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O    		 ADENOSINE-5'-TETRAPHOSPHATE
    13972 AQQ
    ZINC000002522560    		 2 C8 H16 N2 O4 InChI=1S/C8H16N2O4/c1-5(7
    (11)12)10-6(8(13)14)3-2-4
    -9/h5-6,10H,2-4,9H2,1H3,(
    H,11,12)(H,13,14)/t5-,6+/
    m1/s1;
    ZQKXJZFWRBQTIO-RITPCOANSA-N    		 C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O; CC(C(
    =O)O)NC(CCCN)C(=O)O; C[CH](N[CH](CCCN)C(
    O)=O)C(O)=O; C[C@@H](N[C@@H](CCCN)C(O)=O
    )C(O)=O    		 (2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid
    13973 AQR
    CHEMBL301982
    ZINC000019795938    		 2 C29 H38 O4 InChI=1S/C29H38O4/c1-17-1
    8-7-8-21-27(4,19(18)15-20
    (30)23(17)31)12-14-29(6)2
    2-16-26(3,24(32)33)10-9-2
    5(22,2)11-13-28(21,29)5/h
    7-8,15,22,31H,9-14,16H2,1
    -6H3,(H,32,33)/t22-,25-,2
    6-,27+,28-,29+/m1/s1;
    KQJSQWZMSAGSHN-JJWQIEBTSA-N    		 CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C
    4CC(CC5)(C)C(=O)O)C)C)C)C)O; CC1=C(O)C(=
    O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]
    5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O; C
    C1=C(O)C(=O)C=C2C1=CC=C3[C]2(C)CC[C]4(C)
    [CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O; C
    C1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@
    @]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C
    )C)C)C)O; C1=C2C(C(C)=C(C1=O)O)=CC=C3C4(
    C(CCC23C)(C5C(CC4)(CCC(C5)(C(=O)O)C)C)C)
    C    		 (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid
    13974 AQS 0 C20 H25 N3 O4 S InChI=1S/C20H23N3O4S/c21-
    9-3-11-23(12-4-10-22)28(2
    6,27)14-7-8-17-18(13-14)2
    0(25)16-6-2-1-5-15(16)19(
    17)24/h1-2,5-8,13H,3-4,9-
    12,21-22H2/p+2;
    HUHBNNVFLMYFIE-UHFFFAOYSA-P    		 c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O)N
    (CCC[NH3+])CCC[NH3+]; O=S(=O)(N(CCC[NH3+
    ])CCC[NH3+])c3ccc2C(=O)c1c(cccc1)C(=O)c2
    c3; [NH3+]CCCN(CCC[NH3+])[S](=O)(=O)c1cc
    c2C(=O)c3ccccc3C(=O)c2c1    		 N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE
    13975 AQT 2 C25 H26 Cl N3 O InChI=1S/C25H26ClN3O/c1-3
    -18-6-4-5-7-20(18)21-10-8
    -17(14-22(21)26)16-27-13-
    12-25-28-23-11-9-19(30-2)
    15-24(23)29-25/h4-11,14-1
    5,27H,3,12-13,16H2,1-2H3,
    (H,28,29);
    AJVQLZOVUZQUSB-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3
    )cc2Cl; CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]
    c4ccc(cc4n3)OC    		 ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{H}-benzimidazol-2-yl)ethanamine
    13976 AQU
    CHEMBL2403816
    ZINC000095920969    		 2 C28 H28 N8 O InChI=1S/C28H28N8O/c1-28(
    2,3)24-16-25(36(35-24)21-
    8-6-7-18(29)15-21)34-27(3
    7)33-20-13-11-19(12-14-20
    )32-26-22-9-4-5-10-23(22)
    30-17-31-26/h4-17H,29H2,1
    -3H3,(H,30,31,32)(H2,33,3
    4,37);
    SHTNULLAAVPXRC-UHFFFAOYSA-N    		 CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3c
    cc(cc3)Nc4c5ccccc5ncn4; O=C(Nc3ccc(Nc2nc
    nc1c2cccc1)cc3)Nc5cc(nn5c4cc(ccc4)N)C(C)
    (C)C; CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4
    ccccc34)cc2)n(n1)c5cccc(N)c5    		 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea
    13977 AQV
    ZINC000001208429    		 16 C22 H22 N2 O3 InChI=1S/C22H22N2O3/c1-14
    -12-22(2,3)24(18-11-7-6-8
    -15(14)18)19(25)13-23-20(
    26)16-9-4-5-10-17(16)21(2
    3)27/h4-11,14H,12-13H2,1-
    3H3/t14-/m0/s1;
    KDDHBJICVBONAX-AWEZNQCLSA-N    		 CC1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C
    3=O)(C)C; c12c(cccc1)C(N(C2=O)CC(N3c4c(C
    (CC3(C)C)C)cccc4)=O)=O; C[C@H]1CC(N(c2c1
    cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C; C[
    C@H]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O
    )c4ccccc14; C[CH]1CC(C)(C)N(C(=O)CN2C(=O
    )c3ccccc3C2=O)c4ccccc14    		 2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]ethyl}-1H-isoindole-1,3(2H)-dione
    13978 AQW 2 C24 H23 Cl2 N3 InChI=1S/C24H23Cl2N3/c1-2
    -17-5-3-4-6-19(17)20-9-7-
    16(13-21(20)26)15-27-12-1
    1-24-28-22-10-8-18(25)14-
    23(22)29-24/h3-10,13-14,2
    7H,2,11-12,15H2,1H3,(H,28
    ,29);
    ISTYBCLBNDHDNJ-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc
    4n3)Cl; CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(
    Cl)cc4n3)cc2Cl    		 2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
    13979 AQX
    CHEMBL1476011
    ZINC000002457639    		 4 C19 H13 Br F N5 O2 S InChI=1S/C19H13BrFN5O2S/c
    20-11-1-5-13(6-2-11)23-16
    (27)10-29-19-24-17-15(18(
    28)25-19)9-22-26(17)14-7-
    3-12(21)4-8-14/h1-9H,10H2
    ,(H,23,27)(H,24,25,28);
    VCFXXKDAPCCCGQ-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)CSC2=Nc3c(cnn3c4ccc(cc4)F
    )C(=O)N2)Br; Fc1ccc(cc1)n2ncc3C(=O)NC(=N
    c23)SCC(=O)Nc4ccc(Br)cc4; Brc1ccc(cc1)NC
    (=O)CSC1=Nc2c(cnn2c2ccc(F)cc2)C(=O)N1    		 N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
    13980 AQY
    CHEMBL4224940    		 1 C25 H19 F N6 O2 InChI=1S/C25H19FN6O2/c1-1
    5-12-17(5-6-20(15)26)23-2
    4(32-22(30-23)4-3-9-28-32
    )18-7-10-27-21(14-18)29-2
    5(33)19-8-11-31(34)16(2)1
    3-19/h3-14H,1-2H3,(H,27,2
    9,33);
    RNPHICWBCUQEML-UHFFFAOYSA-N    		 Cc1cc(ccc1F)c2c(n3c(n2)cccn3)c4ccnc(c4)N
    C(=O)c5cc[n+](c(c5)C)[O-]; Cc1cc(ccc1F)c
    2nc3cccnn3c2c4ccnc(NC(=O)c5cc[n+]([O-])c
    (C)c5)c4; c1(ccc(F)c(C)c1)c4c(c3cc(NC(c2
    cc([n+](cc2)[O-])C)=O)ncc3)n5c(n4)cccn5    		 N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide
    13981 AQZ
    CHEMBL184659
    ZINC000016051808    		 2 C32 H37 N7 O4 InChI=1S/C32H37N7O4/c1-22
    -5-6-24(36-32(40)23-7-8-3
    3-30(17-23)39-12-14-42-15
    -13-39)18-26(22)37-31-25-
    19-29(43-16-11-38-9-3-4-1
    0-38)28(41-2)20-27(25)34-
    21-35-31/h5-8,17-21H,3-4,
    9-16H2,1-2H3,(H,36,40)(H,
    34,35,37);
    LGTPGGBSDIEHKM-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3cc(c(cc3ncn2)OC)OCCN4CCCC
    4)NC(=O)c5ccnc(c5)N6CCOCC6; COc1cc2ncnc(
    Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2c
    c1OCCN6CCCC6; O=C(Nc4ccc(c(Nc3ncnc2c3cc(
    OCCN1CCCC1)c(OC)c2)c4)C)c5cc(ncc5)N6CCOC
    C6    		 N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE
    13982 AR 66 Ar InChI=1S/Ar;
    XKRFYHLGVUSROY-UHFFFAOYSA-N    		 [Ar] ARGON
    13983 AR0 0 C14 H25 N5 O3 InChI=1S/C14H23N5O3/c15-1
    1(2-1-5-18-14(16)17)12(20
    )9-19-6-3-10(4-7-19)8-13(
    21)22/h3-4,6-7,11-12,20H,
    1-2,5,8-9,15H2,(H4-,16,17
    ,18,21,22)/p+2/t11-,12+/m
    0/s1;
    IANDEMWLHCVUSG-NWDGAFQWSA-P    		 c1c[n+](ccc1CC(=O)O)CC(C(CCCNC(=[NH2+])N
    )N)O; O=C(O)Cc1cc[n+](cc1)CC(O)C(N)CCCNC
    (=[NH2+])\N; c1c[n+](ccc1CC(=O)O)C[C@H](
    [C@H](CCCNC(=[NH2+])N)N)O; N[C@@H](CCCNC
    (N)=[NH2+])[C@H](O)C[n+]1ccc(CC(O)=O)cc1
    ; N[CH](CCCNC(N)=[NH2+])[CH](O)C[n+]1ccc
    (CC(O)=O)cc1    		 4-amino-1-{[amino(iminio)methyl]amino}-6-[4-(carboxymethyl)pyridinium-1-yl]-1,2,3,4,6-pentadeoxy-D-erythro-hexitol
    13984 AR1 0 C20 H28 N11 O4 InChI=1S/C20H27N11O4/c1-2
    8(2)7-6-21-18(33)15-24-13
    (9-30(15)4)26-20(35)17-25
    -14(10-31(17)5)27-19(34)1
    6-23-12(22-11-32)8-29(16)
    3/h8-11H,6-7H2,1-5H3,(H,2
    1,33)(H,22,32)(H,26,35)(H
    ,27,34)/p+1;
    PFRKDKQPQSBYQX-UHFFFAOYSA-O    		 Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)Nc3cn(c(n3
    )C(=O)NCC[NH+](C)C)C)C)NC=O; O=C(c1nc(NC
    =O)cn1C)Nc3nc(C(=O)Nc2nc(C(=O)NCC[NH+](C
    )C)n(c2)C)n(c3)C; Cn1cc(NC=O)nc1C(=O)Nc2
    cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+
    ](C)C    		 (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1-METHYL-1 H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL-AMMONIUM;
    TRI-IMIDAZOLE DNA MINOR GROOVE BINDER;
    AR-1-144
    13985 AR2
    ZINC000034931328    		 0 C14 H17 N5 O3 S InChI=1S/C14H17N5O3S/c15-
    8(2-1-5-18-14(16)17)11(20
    )12-19-9-4-3-7(13(21)22)6
    -10(9)23-12/h3-4,6,8H,1-2
    ,5,15H2,(H,21,22)(H4,16,1
    7,18)/t8-/m0/s1;
    FNGTVLJWXRDWAE-QMMMGPOBSA-N    		 N[C@@H](CCCNC(N)=N)C(=O)c1sc2cc(ccc2n1)C
    (O)=O; O=C(O)c1ccc2nc(sc2c1)C(=O)C(N)CCC
    NC(=[N@H])N; c1cc2c(cc1C(=O)O)sc(n2)C(=O
    )C(CCCNC(=N)N)N; [H]/N=C(\N)/NCCC[C@@H](
    C(=O)c1nc2ccc(cc2s1)C(=O)O)N; N[CH](CCCN
    C(N)=N)C(=O)c1sc2cc(ccc2n1)C(O)=O    		 ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC ACID
    13986 AR3
    CHEMBL803
    DB00987
    ZINC000003795098    		 2 C9 H13 N3 O5 InChI=1S/C9H13N3O5/c10-5-
    1-2-12(9(16)11-5)8-7(15)6
    (14)4(3-13)17-8/h1-2,4,6-
    8,13-15H,3H2,(H2,10,11,16
    )/t4-,6-,7+,8-/m1/s1;
    UHDGCWIWMRVCDJ-CCXZUQQUSA-N    		 C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H
    ](O2)CO)O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH]
    (CO)[CH](O)[CH]2O; NC1=NC(=O)N(C=C1)[C@@
    H]2O[C@H](CO)[C@@H](O)[C@@H]2O; O=C1N=C(
    N)C=CN1C2OC(C(O)C2O)CO; C1=CN(C(=O)N=C1N
    )C2C(C(C(O2)CO)O)O    		 CYTARABINE;
    1-BETA-D-ARABINOFURANOSYLCYTOSINE;
    ARA-C
    13987 AR4 0 C10 H16 F N O8 InChI=1S/C10H16FNO8/c11-1
    0(18)7(15)5(3-13)19-9(10)
    20-6(14)2-1-4(12)8(16)17/
    h4-5,7,9,13,15,18H,1-3,12
    H2,(H,16,17)/t4-,5+,7+,9+
    ,10+/m0/s1;
    DAZJIIGIBQQBAL-WLUSSPCKSA-N    		 C(CC(=O)OC1C(C(C(O1)CO)O)(O)F)C(C(=O)O)N
    ; O=C(OC1OC(C(O)C1(F)O)CO)CCC(C(=O)O)N;
    N[C@@H](CCC(=O)O[C@H]1O[C@H](CO)[C@@H](O
    )[C@]1(O)F)C(O)=O; N[CH](CCC(=O)O[CH]1O[
    CH](CO)[CH](O)[C]1(O)F)C(O)=O    		 2-azanyl-5-[3-fluoranyl-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-5-oxidanylidene-pentanoic acid;
    MODIFIED RIBOSYLATED GLUTAMYL ESTER
    13988 AR5
    CHEMBL1229088
    ZINC000001576309    		 4 C11 H22 N4 O4 InChI=1S/C11H22N4O4/c1-11
    (2,3)19-10(18)15-7(8(16)1
    7)5-4-6-14-9(12)13/h7H,4-
    6H2,1-3H3,(H,15,18)(H,16,
    17)(H4,12,13,14)/t7-/m0/s
    1;
    HSQIYOPBCOPMSS-ZETCQYMHSA-N    		 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)OC(C
    )(C)C; CC(C)(C)OC(=O)N[CH](CCCNC(N)=N)C(
    O)=O; CC(C)(C)OC(=O)NC(CCCNC(=N)N)C(=O)O
    ; CC(C)(C)OC(=O)N[C@@H](CCCNC(N)=N)C(O)=
    O; O=C(NC(CCCN\C(=N)N)C(=O)O)OC(C)(C)C    		 N~2~-(tert-butoxycarbonyl)-L-arginine
    13989 AR6
    DB02059
    ZINC000014880207    		 339 C15 H23 N5 O14 P2 InChI=1S/C15H23N5O14P2/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-10(23)8(21)5(32-
    14)1-30-35(26,27)34-36(28
    ,29)31-2-6-9(22)11(24)15(
    25)33-6/h3-6,8-11,14-15,2
    1-25H,1-2H2,(H,26,27)(H,2
    8,29)(H2,16,17,18)/t5-,6-
    ,8-,9-,10-,11-,14-,15+/m1
    /s1;
    SRNWOUGRCWSEMX-ZQSHOCFMSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N; c1nc(c
    2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3
    )COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]
    ([C@H](O4)O)O)O)O)O)N; O=P(OCC3OC(n1c2nc
    nc(N)c2nc1)C(O)C3O)(O)OP(=O)(O)OCC4OC(O)
    C(O)C4O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C
    O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O)[
    C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O; Nc1ncn
    c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)
    (=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)
    [CH]3O    		 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE;
    Adenosine-5-Diphosphoribose
    13990 AR7 0 C6 H17 N4 O2 InChI=1S/C6H16N4O2/c7-4(5
    (11)12)2-1-3-10-6(8)9/h4-
    5,11-12H,1-3,7H2,(H4,8,9,
    10)/p+1/t4-/m0/s1;
    GJQTZIGWTNAHJO-BYPYZUCNSA-O    		 N[CH](CCCNC(N)=[NH2+])C(O)O; OC(O)C(N)CC
    CN\C(=[NH2+])N; N[C@@H](CCCNC(N)=[NH2+])
    C(O)O; C(CC(C(O)O)N)CNC(=[NH2+])N; C(C[C
    @@H](C(O)O)N)CNC(=[NH2+])N    		 amino{[(4S)-4-amino-5,5-dihydroxypentyl]amino}methaniminium
    13991 AR8 1 C37 H60 N8 O19 InChI=1S/C37H58N8O19/c46-
    34(47)7-6-32(36(50)51)40-
    37(52)39-31(35(48)49)3-1-
    2-9-43-26-28(41-42-43)27-
    64-24-23-63-22-21-62-20-1
    9-61-18-17-60-16-15-59-14
    -13-58-12-11-57-10-8-38-3
    0-5-4-29(44(53)54)25-33(3
    0)45(55)56/h4-5,25-26,31-
    32,38H,1-3,6-24,27H2,(H5-
    2,39,40,46,47,48,49,50,51
    ,52,53,54,55,56)/p+2/t31-
    ,32-/m0/s1;
    DIUDJPQWCLVKSG-ACHIHNKUSA-P    		 OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc(COCCOC
    COCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+](O)=O)[
    N+](O)=O)nn1)C(O)=O)C(O)=O; OC(=O)CC[C@H
    ](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOC
    COCCOCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)
    nn1)C(O)=O)C(O)=O; c1cc(c(cc1[N+](=O)O)[
    N+](=O)O)NCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(
    nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)
    O; c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCO
    CCOCCOCCOCCOCCOCCOCc2cn(nn2)CCCC[C@@H](C
    (=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O; O=C
    (O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOC
    COCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)O)cc2[
    N+](=O)O)CCC(=O)O    		 N-{[(1S)-5-{4-[25-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}AMINO)-2,5,8,11,14,17,20,23-OCTAOXAPENTACOS-1-YL]-1H-1,2,3-TRIAZOL-1-YL}-1-CARBOXYPENTYL]CARBAMOYL}-L-GLUTAMIC ACID
    13992 AR9
    CHEMBL490304
    ZINC000039148482    		 6 C24 H45 N3 O4 InChI=1S/C24H45N3O4/c1-5-
    6-14-25-23(30)18(3)16-21(
    28)20-15-17(2)12-10-8-7-9
    -11-13-22(29)26-19(4)24(3
    1)27-20/h17-21,28H,5-16H2
    ,1-4H3,(H,25,30)(H,26,29)
    (H,27,31)/t17-,18-,19+,20
    +,21+/m1/s1;
    ZUIGWVKXPZANDI-MJCUULBUSA-N    		 O=C(NCCCC)C(C)CC(O)C1NC(=O)C(NC(=O)CCCCC
    CCC(C)C1)C; CCCCNC(=O)[CH](C)C[CH](O)[CH
    ]1C[CH](C)CCCCCCCC(=O)N[CH](C)C(=O)N1; C
    CCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](
    CCCCCCCC(=O)N[C@H](C(=O)N1)C)C)O; CCCCNC
    (=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCC
    CCCCC(=O)N[C@@H](C)C(=O)N1; CCCCNC(=O)C(
    C)CC(C1CC(CCCCCCCC(=O)NC(C(=O)N1)C)C)O    		 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide;
    (2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyramide
    13993 ARA
    CHEMBL505348
    ZINC000001532575    		 32 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3-,4+,5+/m0/s1;
    SRBFZHDQGSBBOR-QMKXCQHVSA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@@H]([C@@H]([C
    @H]([C@@H](O1)O)O)O)O; O[C@H]1CO[C@@H](O
    )[C@H](O)[C@H]1O; O[CH]1CO[CH](O)[CH](O)
    [CH]1O; OC1C(O)COC(O)C1O    		 alpha-L-arabinopyranose;
    alpha-L-arabinose;
    L-arabinose;
    arabinose
    13994 ARB
    DB03246
    ZINC000003860202    		 18 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3-,4+,5-/m0/s1;
    SRBFZHDQGSBBOR-KLVWXMOXSA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@@H]([C@@H]([C
    @H]([C@H](O1)O)O)O)O; O[CH]1CO[CH](O)[CH
    ](O)[CH]1O; O[C@H]1CO[C@H](O)[C@H](O)[C@
    H]1O; OC1C(O)COC(O)C1O    		 beta-L-arabinopyranose;
    beta-L-arabinose;
    L-arabinose;
    arabinose
    13995 ARC
    DB01637
    ZINC000005962605    		 14 C20 H42 O InChI=1S/C20H42O/c1-17(2)
    9-6-10-18(3)11-7-12-19(4)
    13-8-14-20(5)15-16-21/h17
    -21H,6-16H2,1-5H3/t18-,19
    -,20-/m0/s1;
    AJAKLDUGVSKVDG-UFYCRDLUSA-N    		 CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO;
    OCCC(CCCC(CCCC(C)CCCC(C)C)C)C; CC(C)CCCC
    (C)CCCC(C)CCCC(C)CCO; CC(C)CCC[C@H](C)CC
    C[C@H](C)CCC[C@H](C)CCO    		 3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL
    13996 ARD
    CHEMBL263850
    ZINC000263621026    		 4 C55 H81 N O12 S InChI=1S/C55H81NO12S/c1-3
    2-16-12-11-13-17-33(2)42(
    48-24-20-39(8)69-48)30-41
    -22-19-38(7)55(64,68-41)5
    2(61)53(62)56-25-15-14-18
    -43(56)54(63)67-46(35(4)2
    8-40-21-23-44(57)47(29-40
    )65-9)31-45(58)34(3)27-37
    (6)50(60)51(66-10)49(59)3
    6(5)26-32/h11-13,16-17,20
    ,24,27,32,34-36,38,40-44,
    46-47,50-51,57,60,64H,14-
    15,18-19,21-23,25-26,28-3
    1H2,1-10H3/b13-11+,16-12+
    ,33-17+,37-27+/t32-,34-,3
    5-,36-,38-,40+,41+,42-,43
    +,44-,46+,47-,50-,51+,55-
    /m1/s1;
    SDSGJAIFUCCAOV-MSLSVLDMSA-N    		 Cc1ccc(s1)[C@@H]/2C[C@@H]3CC[C@H]([C@@](
    O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O[C@@H](C
    C(=O)[C@@H](\C=C(\[C@H]([C@H](C(=O)[C@@H
    ](C[C@@H](\C=C\C=C\C=C2/C)C)C)OC)O)/C)C)
    [C@H](C)C[C@@H]5CC[C@H]([C@@H](C5)OC)O)O
    )C; O=C2C(=O)C5(OC(CC(c1sc(cc1)C)C(=CC=C
    C=CC(C)CC(C(=O)C(OC)C(O)C(=CC(C(=O)CC(OC
    (=O)C3N2CCCC3)C(C)CC4CCC(O)C(OC)C4)C)C)C
    )C)CCC5C)O; CO[CH]1C[CH](CC[CH]1O)C[CH](
    C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC
    )C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[
    CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[
    CH]4C(=O)O2)c5sc(C)cc5; Cc1ccc(s1)C2CC3C
    CC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)OC(CC(=O
    )C(C=C(C(C(C(=O)C(CC(C=CC=CC=C2C)C)C)OC)
    O)C)C)C(C)CC5CCC(C(C5)OC)O)O)C; CO[C@@H]
    1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=
    O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=
    O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@@H
    ](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(
    =O)N4CCCC[C@H]4C(=O)O2)c5sc(C)cc5    		 C15-(R)-METHYLTHIENYL RAPAMYCIN;
    RAPAMYCIN IMMUNOSUPPRESSANT DRUG
    13997 ARE
    DB04453
    ZINC000263620623    		 6 C31 H53 N O23 InChI=1S/C31H53NO23/c1-7-
    13(16(39)22(45)29(49-7)54
    -26-11(5-35)50-28(48)21(4
    4)19(26)42)32-9-2-8(3-33)
    25(18(41)14(9)37)53-31-24
    (47)20(43)27(12(6-36)52-3
    1)55-30-23(46)17(40)15(38
    )10(4-34)51-30/h2,7,9-48H
    ,3-6H2,1H3/t7-,9+,10-,11-
    ,12-,13-,14+,15-,16+,17+,
    18-,19-,20-,21-,22-,23-,2
    4-,25-,26-,27-,28+,29-,30
    -,31-/m1/s1;
    JUCZMZWYUIRMPL-NPPSNIQKSA-N    		 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O
    [CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3C=C(CO)
    [CH](O[CH]4O[CH](CO)[CH](O[CH]5O[CH](CO)
    [CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[CH](
    O)[CH]3O; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)
    O)CO)O)O)NC3C=C(C(C(C3O)O)OC4C(C(C(C(O4)
    CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)CO; C[C@@H
    ]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C
    @H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)N[
    C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O[C@@H]4
    [C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5
    [C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)
    O)CO; C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H
    ](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O
    )[C@@H]1N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@
    H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[
    C@H]3O; O(C3C(=CC(NC2C(OC(OC1C(O)C(O)C(O
    )OC1CO)C(O)C2O)C)C(O)C3O)CO)C5OC(C(OC4OC
    (CO)C(O)C(O)C4O)C(O)C5O)CO    		 ACARBOSE DERIVED PENTASACCHARIDE;
    4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HE XOPYRANOSYL)HEXOPYRANOSE
    13998 ARF
    CHEMBL266160    		 59 C H3 N O InChI=1S/CH3NO/c2-1-3/h1H
    ,(H2,2,3);
    ZHNUHDYFZUAESO-UHFFFAOYSA-N    		 C(=O)N; NC=O; O=CN FORMAMIDE
    13999 ARG 581 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
    14000 ARH
    DB07385    		 8 C19 H18 N2 O3 InChI=1S/C19H18N2O3/c1-11
    -9-21(11)14-8-15(23)18-16
    (19(14)24)13(10-22)17(20(
    18)2)12-6-4-3-5-7-12/h3-8
    ,11,22H,9-10H2,1-2H3/t11-
    ,21+/m1/s1;
    RQFCSAVLOHDQNB-FIKIJFGZSA-N    		 CC1CN1C2=CC(=O)c3c(c(c(n3C)c4ccccc4)CO)C
    2=O; C[CH]1CN1C2=CC(=O)c3n(C)c(c4ccccc4)
    c(CO)c3C2=O; C[C@@H]1C[N@@]1C2=CC(=O)c3c
    (c(c(n3C)c4ccccc4)CO)C2=O; C[C@@H]1CN1C2
    =CC(=O)c3n(C)c(c4ccccc4)c(CO)c3C2=O; O=C
    3c2n(c(c1ccccc1)c(c2C(=O)C(=C3)N4C(C4)C)
    CO)C    		 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE;
    ARH019
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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