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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    22001
    D9S
    ZINC000012482038    		 2 C23 H29 N5 O2 S InChI=1S/C23H29N5O2S/c1-2
    8(15-17-5-3-2-4-6-17)16-2
    1-13-20(27-30-21)11-19-14
    -24-8-7-18(19)12-22(29)26
    -23-25-9-10-31-23/h2-6,9-
    10,13,18-19,24H,7-8,11-12
    ,14-16H2,1H3,(H,25,26,29)
    /t18-,19-/m0/s1;
    UCRRMFAAQQXDGH-OALUTQOASA-N    		 CN(Cc1onc(C[CH]2CNCC[CH]2CC(=O)Nc3sccn3)
    c1)Cc4ccccc4; CN(Cc1onc(C[C@H]2CNCC[C@H]
    2CC(=O)Nc3sccn3)c1)Cc4ccccc4; CN(Cc1cccc
    c1)Cc2cc(no2)CC3CNCCC3CC(=O)Nc4nccs4; c1
    cc(ccc1)CN(Cc2cc(no2)CC3CNCCC3CC(Nc4nccs
    4)=O)C; CN(Cc1ccccc1)Cc2cc(no2)C[C@H]3CN
    CC[C@H]3CC(=O)Nc4nccs4    		 2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide
    22002
    D9T    		 2 C14 H21 N3 O2 InChI=1S/C14H21N3O2/c1-17
    -9-11(5-6-12(17)18)13(19)
    16-10-14(15)7-3-2-4-8-14/
    h5-6,9H,2-4,7-8,10,15H2,1
    H3,(H,16,19);
    OYMFRGAWSOVJKP-UHFFFAOYSA-N    		 CN1C=C(C=CC1=O)C(=O)NCC2(N)CCCCC2; CN1C=
    C(C=CC1=O)C(=O)NCC2(CCCCC2)N    		 ~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
    22003
    D9U    		 2 C32 H54 N10 O5 InChI=1S/C32H54N10O5/c33-
    16-4-1-8-24-29(45)37-18-6
    -3-10-25(42-32(35)36)30(4
    6)38-19-7-11-27(43)39-21-
    23-14-12-22(13-15-23)20-2
    8(44)40-26(31(47)41-24)9-
    2-5-17-34/h12-15,24-26H,1
    -11,16-21,33-34H2,(H,37,4
    5)(H,38,46)(H,39,43)(H,40
    ,44)(H,41,47)(H4,35,36,42
    )/t24-,25-,26-/m0/s1;
    NYYOECQKOMJJPT-GSDHBNRESA-N    		 [H]/N=C(\N)/N[C@H]1CCCCNC(=O)[C@@H](NC(=
    O)[C@@H](NC(=O)Cc2ccc(cc2)CNC(=O)CCCNC1=
    O)CCCCN)CCCCN; c1cc2ccc1CC(=O)NC(C(=O)NC
    (C(=O)NCCCCC(C(=O)NCCCC(=O)NC2)NC(=N)N)C
    CCCN)CCCCN; NCCCC[C@@H]1NC(=O)[C@H](CCCC
    N)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[C@H](CCC
    CNC1=O)NC(N)=N)cc2; NCCCC[CH]1NC(=O)[CH]
    (CCCCN)NC(=O)Cc2ccc(CNC(=O)CCCNC(=O)[CH]
    (CCCCNC1=O)NC(N)=N)cc2    		 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine
    22004
    D9V
    CHEMBL4938972
    ZINC000012529615    		 3 C16 H24 N2 O4 InChI=1S/C16H24N2O4/c19-1
    5-13(17-9-11-5-4-8-20-11)
    12-10-21-16(22-12)14(15)1
    8-6-2-1-3-7-18/h4-5,8,12-
    17,19H,1-3,6-7,9-10H2/t12
    -,13-,14-,15+,16-/m1/s1;
    UGNVVIUBNSMYSH-DGXTUMSLSA-N    		 c1cc(oc1)CNC2C3COC(O3)C(C2O)N4CCCCC4; O[
    CH]1[CH](NCc2occc2)[CH]3CO[CH](O3)[CH]1N
    4CCCCC4; O[C@H]1[C@H](NCc2occc2)[C@H]3CO
    [C@H](O3)[C@@H]1N4CCCCC4; c1cc(oc1)CN[C@
    @H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CC
    CCC4; OC3C(NCc1occc1)C4COC(C3N2CCCCC2)O4    		 (1S,2S,3S,4R,5R)-2-[(furan-2-ylmethyl)amino]-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
    22005
    D9W
    CHEMBL3653341
    ZINC000113657297    		 1 C17 H17 Br N4 O2 InChI=1S/C17H17BrN4O2/c1-
    17(10-24-9-15(19)22-17)11
    -3-2-4-13(7-11)21-16(23)1
    4-6-5-12(18)8-20-14/h2-8H
    ,9-10H2,1H3,(H2,19,22)(H,
    21,23)/t17-/m0/s1;
    HALWMQVNBCAXRZ-KRWDZBQOSA-N    		 C[C@]1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(
    cn3)Br; C[C]1(COCC(=N1)N)c2cccc(NC(=O)c3
    ccc(Br)cn3)c2; CC1(COCC(=N1)N)c2cccc(c2)
    NC(=O)c3ccc(cn3)Br; C[C@]1(COCC(=N1)N)c2
    cccc(NC(=O)c3ccc(Br)cn3)c2    		 ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
    22006
    D9X    		 1 C63 H81 N5 O14 InChI=1S/C63H81N5O14/c1-3
    4(2)31-66-20-22-68(23-21-
    66)44-29-46(78-33-43-17-1
    5-42(16-18-43)32-67-24-27
    -77-28-25-67)51-47(30-44)
    81-60-52(64-51)48-49-56(7
    2)40(8)59-50(48)61(74)63(
    10,82-59)79-26-19-45(76-1
    1)37(5)58(80-41(9)69)39(7
    )55(71)38(6)54(70)35(3)13
    -12-14-36(4)62(75)65-53(6
    0)57(49)73/h12-19,26,29-3
    0,34-35,37-39,45,53-55,58
    ,60,70-72H,20-25,27-28,31
    -33H2,1-11H3,(H,65,75)/b1
    3-12+,26-19+,36-14-/t35-,
    37+,38+,39+,45-,53-,54-,5
    5+,58+,60?,63-/m0/s1;
    UDEJXCMVSYJLJC-UCSRSGSWSA-N    		 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O
    )[C@H](NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[
    C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)
    [C@@H]1C)C)[C@H]5Oc6cc(cc(OCc7ccc(CN8CCO
    CC8)cc7)c6N=C5c4c3C2=O)N9CCN(CC9)CC(C)C;
    CC(C)CN1CCN(CC1)c1cc2OC3C4NC(=O)C(C)=CC
    =CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC
    )C=COC5(C)Oc6c(C)c(O)c(C4=O)c(C3=Nc2c(OC
    c2ccc(CN3CCOCC3)cc2)c1)c6C5=O; Cc1c(c2c3
    c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H
    ]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/
    C=C(\C(=O)NC(C2=O)C5C3=Nc6c(cc(cc6OCc7cc
    c(cc7)CN8CCOCC8)N9CCN(CC9)CC(C)C)O5)/C)C
    )O)C)O)C)OC(=O)C)C)OC)C)O; CO[CH]1C=CO[C
    ]2(C)Oc3c(C)c(O)c4C(=O)[CH](NC(=O)C(=CC=
    C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH]
    (OC(C)=O)[CH]1C)C)[CH]5Oc6cc(cc(OCc7ccc(
    CN8CCOCC8)cc7)c6N=C5c4c3C2=O)N9CCN(CC9)C
    C(C)C; Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C
    (C(C(C(C(C=CC=C(C(=O)NC(C2=O)C5C3=Nc6c(c
    c(cc6OCc7ccc(cc7)CN8CCOCC8)N9CCN(CC9)CC(
    C)C)O5)C)C)O)C)O)C)OC(=O)C)C)OC)C)O    		 (2S,7R,7aR,13aP,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)piperazin-1-yl]-12-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1,6,15-trioxo-1,2,7,7a-tetrahydro-6H-2,7-(epoxypentadeca[1,11,13]trienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate
    22007
    D9Y
    ZINC000012529628    		 1 C18 H31 N3 O4 InChI=1S/C18H31N3O4/c22-1
    6-14(20-18(23)19-12-7-3-1
    -4-8-12)13-11-24-17(25-13
    )15(16)21-9-5-2-6-10-21/h
    12-17,22H,1-11H2,(H2,19,2
    0,23)/t13-,14-,15-,16+,17
    -/m1/s1;
    NLUHIVDPQQPQPD-OVYGPGRDSA-N    		 C1CCC(CC1)NC(=O)N[C@@H]2[C@H]3CO[C@H](O3
    )[C@@H]([C@H]2O)N4CCCCC4; O[CH]1[CH](NC(
    =O)NC2CCCCC2)[CH]3CO[CH](O3)[CH]1N4CCCCC
    4; OC3C(NC(=O)NC1CCCCC1)C4COC(C3N2CCCCC2
    )O4; O[C@H]1[C@H](NC(=O)NC2CCCCC2)[C@H]3
    CO[C@H](O3)[C@@H]1N4CCCCC4; C1CCC(CC1)NC
    (=O)NC2C3COC(O3)C(C2O)N4CCCCC4    		 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
    22008
    D9Z
    CHEMBL360356
    DB07632    		 3 C8 H6 Cl N3 O2 S2 InChI=1S/C8H6ClN3O2S2/c9-
    6-4-2-1-3-5(6)7-11-12-8(1
    5-7)16(10,13)14/h1-4H,(H2
    ,10,13,14);
    PZVGOWIIHCUHAO-UHFFFAOYSA-N    		 c1ccc(c(c1)c2nnc(s2)S(=O)(=O)N)Cl; N[S](
    =O)(=O)c1sc(nn1)c2ccccc2Cl; O=S(=O)(c1nn
    c(s1)c2c(Cl)cccc2)N    		 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide
    22009
    DA
    CHEMBL1206239
    ZINC000001713574    		 864 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    9-8-10(13-3-12-9)15(4-14-
    8)7-1-5(16)6(21-7)2-20-22
    (17,18)19/h3-7,16H,1-2H2,
    (H2,11,12,13)(H2,17,18,19
    )/t5-,6+,7+/m0/s1;
    KHWCHTKSEGGWEX-RRKCRQDMSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)
    COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]
    3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; Nc1nc
    nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1
    2)N)CC3O    		 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE
    22010
    DA1
    ZINC000035799630    		 1 C5 H7 N3 InChI=1S/C5H7N3/c6-4-1-2-
    5(7)8-3-4/h1-3H,6H2,(H2,7
    ,8);
    MIROPXUFDXCYLG-UHFFFAOYSA-N    		 c1cc(ncc1N)N; Nc1ccc(N)nc1; n1cc(N)ccc1N PYRIDINE-2,5-DIAMINE
    22011
    DA2
    CHEMBL457530
    DB01686
    ZINC000001529718    		 5 C8 H18 N4 O2 InChI=1S/C8H18N4O2/c1-12(
    2)8(10)11-5-3-4-6(9)7(13)
    14/h6H,3-5,9H2,1-2H3,(H2,
    10,11)(H,13,14)/t6-/m0/s1;
    YDGMGEXADBMOMJ-LURJTMIESA-N    		 CN(C)C(=N)NCCC[C@H](N)C(O)=O; CN(C)C(=N)
    NCCCC(C(=O)O)N; [H]/N=C(/NCCC[C@@H](C(=O
    )O)N)\N(C)C; CN(C)C(=N)NCCC[CH](N)C(O)=O
    ; CN(C)C(/NCCCC(N)C(=O)O)=N    		 NG,NG-DIMETHYL-L-ARGININE;
    ADMA
    22012
    DA3
    CHEMBL199181
    ZINC000006761033    		 1 C7 H10 N2 O5 InChI=1S/C7H10N2O5/c8-4(6
    (10)11)1-3-2-5(7(12)13)9-
    14-3/h3-4H,1-2,8H2,(H,10,
    11)(H,12,13)/t3-,4-/m0/s1;
    AUXNPKGXCSBLJK-IMJSIDKUSA-N    		 N[CH](C[CH]1CC(=NO1)C(O)=O)C(O)=O; O=C(O
    )C1=NOC(CC(C(=O)O)N)C1; C1C(ON=C1C(=O)O)
    CC(C(=O)O)N; N[C@@H](C[C@H]1CC(=NO1)C(O)
    =O)C(O)=O; C1[C@@H](ON=C1C(=O)O)C[C@@H](
    C(=O)O)N    		 (2S,5',S)-2-AMINO-3-(3-CARBOXY-2-ISOXAZOLIN-5-YL)PROPANOIC ACID
    22013
    DA4
    CHEMBL1232090
    ZINC000058650397    		 1 C8 H7 N O2 S InChI=1S/C8H7NO2S/c1-2-7-
    4-3-5-8(6-7)12(9,10)11/h1
    ,3-6H,(H2,9,10,11);
    WGEWFHNQCHZZMF-UHFFFAOYSA-N    		 C#Cc1cccc(c1)S(=O)(=O)N; N[S](=O)(=O)c1c
    ccc(c1)C#C    		 3-ethynylbenzenesulfonamide
    22014
    DA5
    DB02390    		 0 C18 H21 Br N4 O InChI=1S/C18H19BrN4O/c1-2
    3(2)10-9-21-18(24)13-7-3-
    5-11-15(20)12-6-4-8-14(19
    )17(12)22-16(11)13/h3-8H,
    9-10H2,1-2H3,(H2,20,22)(H
    ,21,24)/p+2;
    NROQPXQSDDINMC-UHFFFAOYSA-P    		 CN(C)CCNC(=O)c1cccc2c1[nH+]c3c(c2[NH3+])
    cccc3Br; CN(C)CCNC(=O)c1cccc2c([NH3+])c3
    cccc(Br)c3[nH+]c12; O=C(NCCN(C)C)c1c3c(c
    cc1)c(c2cccc(Br)c2[nH+]3)[NH3+]    		 5-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE;
    5BR20686
    22015
    DA6    		 0 C18 H21 Br N4 O InChI=1S/C18H19BrN4O/c1-2
    3(2)9-8-21-18(24)14-5-3-4
    -13-16(20)12-7-6-11(19)10
    -15(12)22-17(13)14/h3-7,1
    0H,8-9H2,1-2H3,(H2,20,22)
    (H,21,24)/p+2;
    HBKKAYCZISIMFL-UHFFFAOYSA-P    		 CN(C)CCNC(=O)c1cccc2c1[nH+]c3cc(ccc3c2[N
    H3+])Br; O=C(NCCN(C)C)c3cccc2c(c1ccc(Br)
    cc1[nH+]c23)[NH3+]; CN(C)CCNC(=O)c1cccc2
    c([NH3+])c3ccc(Br)cc3[nH+]c12    		 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE;
    6BR20686
    22016
    DA7
    CHEMBL350028
    ZINC000027731008    		 0 C18 H19 F N4 O InChI=1S/C18H19FN4O/c1-23
    (2)10-9-21-18(24)13-7-3-5
    -11-15(20)12-6-4-8-14(19)
    17(12)22-16(11)13/h3-8H,9
    -10H2,1-2H3,(H2,20,22)(H,
    21,24);
    QEHXKZSBSOBCGM-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cccc2c1nc3c(c2N)cccc3F; C
    N(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12;
    O=C(NCCN(C)C)c2c1nc3c(c(c1ccc2)N)cccc3F    		 5-FLUORO-9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)ACRIDINE-4-CARBOXAMIDE
    22017
    DA8
    DB07633
    ZINC000053683113    		 15 C20 H38 O9 InChI=1S/C20H38O9/c1-3-4-
    5-6-7-8-9-26-19-14(10-13(
    22)15(11-21)29-19)28-20-1
    8(25)17(24)16(23)12(2)27-
    20/h12-25H,3-11H2,1-2H3/t
    12-,13+,14+,15+,16+,17+,1
    8-,19+,20-/m0/s1;
    FBVFDKBCZLMLQT-PPCMOIRNSA-N    		 CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)C[C@H]
    1O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@
    @H]2O; CCCCCCCCOC1C(CC(C(O1)CO)O)OC2C(C(
    C(C(O2)C)O)O)O; CCCCCCCCO[C@H]1[C@@H](C[
    C@H]([C@H](O1)CO)O)O[C@H]2[C@H]([C@@H]([
    C@@H]([C@@H](O2)C)O)O)O; O(CCCCCCCC)C2OC
    (C(O)CC2OC1OC(C)C(O)C(O)C1O)CO; CCCCCCCC
    O[CH]1O[CH](CO)[CH](O)C[CH]1O[CH]2O[CH](
    C)[CH](O)[CH](O)[CH]2O    		 octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside;
    Alpha-L-Fucp-(1,2)-Beta-D-3-deoxy-Galp-O(CH2)7CH3
    22018
    DA9
    ZINC000058631990    		 1 C4 H8 N4 O S InChI=1S/C4H8N4OS/c5-8-7-
    3-4(9)6-1-2-10/h10H,1-3H2
    ,(H,6,9);
    JSHBGIMPVAGZMY-UHFFFAOYSA-N    		 SCCNC(=O)CN=[N+]=[N-]; C(CS)NC(=O)CN=[N+
    ]=[N-]    		 2-azido-N-(2-sulfanylethyl)ethanamide
    22019
    DAA    		 1 C10 H19 Al F3 N2 O4 InChI=1S/C10H20N2O4.Al.3F
    H/c1-7(11)8(12-10(15)16)5
    -3-2-4-6-9(13)14;;;;/h7-8
    ,12H,2-6,11H2,1H3,(H,13,1
    4)(H,15,16);;3*1H/q;+3;;;
    /p-4/t7-,8+;;;;/m0..../s1;
    YXYIADHJEQLYPU-JWQBCWJNSA-J    		 C[CH](N)[CH](CCCCCC(O)=O)NC(=O)O[Al-](F)
    (F)F; C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)
    O[Al-](F)(F)F; CC(C(CCCCCC(=O)O)NC(=O)O[
    Al-](F)(F)F)N; C[C@@H]([C@@H](CCCCCC(=O)
    O)NC(=O)O[Al-](F)(F)F)N; F[Al-](F)(F)OC(
    =O)NC(C(N)C)CCCCCC(=O)O    		 8-AMINO-7-CARBOXYAMINO-NONANOIC ACID WITH ALUMINUM FLUORIDE
    22020
    DAB
    CHEMBL321357
    DB03817
    ZINC000052986906    		 20 C4 H10 N2 O2 InChI=1S/C4H10N2O2/c5-2-1
    -3(6)4(7)8/h3H,1-2,5-6H2,
    (H,7,8)/t3-/m0/s1;
    OGNSCSPNOLGXSM-VKHMYHEASA-N    		 NCC[CH](N)C(O)=O; C(CN)[C@@H](C(=O)O)N;
    NCC[C@H](N)C(O)=O; O=C(O)C(N)CCN; C(CN)C
    (C(=O)O)N    		 2,4-DIAMINOBUTYRIC ACID
    22021
    DAC
    DB03813
    ZINC000015682444    		 4 C14 H25 N O2 S InChI=1S/C14H25NO2S/c1-3-
    4-5-6-7-8-9-10-14(17)18-1
    2-11-15-13(2)16/h9-10H,3-
    8,11-12H2,1-2H3,(H,15,16)
    /b10-9-;
    HYDKTIAWESXLEF-KTKRTIGZSA-N    		 CCCCCCC\C=C/C(=O)SCCNC(C)=O; O=C(SCCNC(=
    O)C)\C=C/CCCCCCC; CCCCCCCC=CC(=O)SCCNC(=
    O)C; CCCCCCCC=CC(=O)SCCNC(C)=O; CCCCCCC\
    C=C/C(=O)SCCNC(=O)C    		 2-DECENOYL N-ACETYL CYSTEAMINE
    22022
    DAD
    ZINC000012501708    		 15 C10 H16 N5 O11 P3 InChI=1S/C10H16N5O11P3/c1
    1-9-8-10(13-4-12-9)15(5-1
    4-8)7-2-1-6(24-7)3-23-28(
    19,20)26-29(21,22)25-27(1
    6,17)18/h4-7H,1-3H2,(H,19
    ,20)(H,21,22)(H2,11,12,13
    )(H2,16,17,18)/t6-,7+/m1/
    s1;
    OAKPWEUQDVLTCN-RQJHMYQMSA-N    		 c1nc(c2c(n1)n(cn2)[C@@H]3CC[C@@H](O3)CO[
    P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)N; Nc
    1ncnc2n(cnc12)[CH]3CC[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)O3; Nc1ncnc2n(cnc1
    2)[C@@H]3CC[C@H](CO[P@](O)(=O)O[P@](O)(=
    O)O[P](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3C
    CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N    		 2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE
    22023
    DAE    		 1 C8 H10 Be F3 N3 O11 P2 InChI=1S/C8H11N3O11P2.Be.
    3FH/c12-10(13)6-1-2-7(8(5
    -6)11(14)15)9-3-4-21-24(1
    9,20)22-23(16,17)18;;;;/h
    1-2,5,9H,3-4H2,(H,19,20)(
    H2,16,17,18);;3*1H/q;+3;;
    ;/p-4;
    IMRRDTRILVVTCO-UHFFFAOYSA-J    		 [Be-](O[P@@](=O)(O)O[P@](=O)(O)OCCNc1ccc
    (cc1[N+](=O)[O-])[N+](=O)[O-])(F)(F)F; [
    Be-](OP(=O)(O)OP(=O)(O)OCCNc1ccc(cc1[N+]
    (=O)[O-])[N+](=O)[O-])(F)(F)F; O[P@](=O)
    (OCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)
    O[P@@](O)(=O)O[Be-](F)(F)F; O[P](=O)(OCC
    Nc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)O[P]
    (O)(=O)O[Be-](F)(F)F    		 O,P-DINITROPHENYL AMINOETHYLDIPHOSPHATE-BERYLLIUM TRIFLUORIDE
    22024
    DAF
    DB04164
    ZINC000098208787    		 12 C13 H17 N O8 InChI=1S/C13H17NO8/c1-4-7
    (10(18)12(20)13(21)22-4)1
    4-6-2-5(3-15)8(16)11(19)9
    (6)17/h2-3,6-7,9-14,17-21
    H,1H2/t6-,7+,9-,10-,11-,1
    2+,13-/m0/s1;
    ZGWNRGISVMYHTF-KKXLKBQTSA-N    		 O[C@H]1OC(=C)[C@@H](N[C@H]2C=C(C=O)C(=O)
    [C@H](O)[C@H]2O)[C@H](O)[C@H]1O; O=CC2=C
    C(NC1C(/OC(O)C(O)C1O)=C)C(O)C(O)C2=O; C=
    C1C(C(C(C(O1)O)O)O)NC2C=C(C(=O)C(C2O)O)C
    =O; C=C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)
    O)N[C@H]2C=C(C(=O)[C@@H]([C@H]2O)O)C=O;
    O[CH]1OC(=C)[CH](N[CH]2C=C(C=O)C(=O)[CH]
    (O)[CH]2O)[CH](O)[CH]1O    		 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose;
    4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enose;
    4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-D-xylo-hex-5-enose;
    4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-xylo-hex-5-enose
    22025
    DAG
    DB02469    		 2 C6 H13 N O4 InChI=1S/C6H13NO4/c1-2-3(
    7)4(8)5(9)6(10)11-2/h2-6,
    8-10H,7H2,1H3/t2-,3-,4+,5
    -,6-/m1/s1;
    RJKBJEZZABBYBA-VFUOTHLCSA-N    		 C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N; C[C@
    H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N;
    C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O
    )O)N; OC1C(N)C(OC(O)C1O)C; CC1C(C(C(C(O1
    )O)O)O)N    		 4-amino-4,6-dideoxy-beta-D-glucopyranose;
    4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRANOSIDE;
    4-amino-4,6-dideoxy-beta-D-glucose;
    4-amino-4,6-dideoxy-D-glucose;
    4-amino-4,6-dideoxy-glucose
    22026
    DAH
    CHEMBL1009
    DB01235
    ZINC000000895199    		 18 C9 H11 N O4 InChI=1S/C9H11NO4/c10-6(9
    (13)14)3-5-1-2-7(11)8(12)
    4-5/h1-2,4,6,11-12H,3,10H
    2,(H,13,14)/t6-/m0/s1;
    WTDRDQBEARUVNC-LURJTMIESA-N    		 N[CH](Cc1ccc(O)c(O)c1)C(O)=O; Oc1ccc(CC(
    N)C(=O)O)cc1O; c1cc(c(cc1C[C@@H](C(=O)O)
    N)O)O; N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O; c
    1cc(c(cc1CC(C(=O)O)N)O)O    		 3,4-DIHYDROXYPHENYLALANINE;
    L-DOPA
    22027
    DAI    		 0 C24 H25 N O3 InChI=1S/C24H25NO3/c1-2-3
    -8-13-25-22(27)20-19-15-9
    -4-6-11-17(15)24(14-26,21
    (20)23(25)28)18-12-7-5-10
    -16(18)19/h4-7,9-12,19-21
    ,26H,2-3,8,13-14H2,1H3/t1
    9-,20-,21+,24+/m0/s1;
    ZXWOIFZYPFUNNQ-VMIIQTFKSA-N    		 CCCCCN1C(=O)[C@H]2C3c4ccccc4C(CO)([C@H]2
    C1=O)c5ccccc35; CCCCCN1C(=O)[C@H]2C3c4cc
    ccc4C([C@H]2C1=O)(c5c3cccc5)CO; CCCCCN1C
    (=O)C2C3c4ccccc4C(C2C1=O)(c5c3cccc5)CO;
    O=C1N(C(=O)C5C1C4c2c(cccc2)C5(c3ccccc34)
    CO)CCCCC; CCCCCN1C(=O)[CH]2C3c4ccccc4C(C
    O)([CH]2C1=O)c5ccccc35    		 (3AS,9AS)-2-PENTYL-4-HYDROXYMETHYL-3A,4,9,9A-TETRAHYDRO-4,9[1',2']-BENZENO-1H-BENZ[F]ISOINDOLE-1,3(2H)-DIONE;
    (11S,12S)-9-HYDROXYMETHYL-11,12-(2-PENTYL-1,3-DIOXO-2-AZAPROPANO)-9,10-DIHYDRO-9,10-ETHANOANTHRACENE
    22028
    DAJ    		 0 C13 H16 N3 O2 InChI=1S/C13H15N3O2/c1-5-
    8-3-7(14)4-16(8)11-9(5)13
    (18)10(15)6(2)12(11)17/h7
    H,3-4,14-15H2,1-2H3/p+1/t
    7-/m1/s1;
    FHXCUQTVFUPSTK-SSDOTTSWSA-O    		 Cc1c2n(c3c1C(=O)C(=C(C3=O)C)N)C[C@@H](C2
    )[NH3+]; Cc1c2n(c3c1C(=O)C(=C(C3=O)C)N)C
    C(C2)[NH3+]; CC1=C(N)C(=O)c2c(C)c3C[CH](
    [NH3+])Cn3c2C1=O; CC1=C(N)C(=O)c2c(C)c3C
    [C@@H]([NH3+])Cn3c2C1=O; O=C1c2c(C(=O)C(
    N)=C1C)c(c3n2CC(C3)[NH3+])C    		 DECARBAMOYL-2,7-DIAMINOMITOSENE
    22029
    DAK
    DB04117
    ZINC000195757170    		 10 C32 H47 N8 O17 P3 S InChI=1S/C32H47N8O17P3S/c
    1-32(2,27(44)30(45)35-12-
    11-22(41)34-13-14-61-23(4
    2)10-7-19-5-8-20(9-6-19)3
    9(3)4)16-54-60(51,52)57-5
    9(49,50)53-15-21-26(56-58
    (46,47)48)25(43)31(55-21)
    40-18-38-24-28(33)36-17-3
    7-29(24)40/h5-10,17-18,21
    ,25-27,31,43-44H,11-16H2,
    1-4H3,(H,34,41)(H,35,45)(
    H,49,50)(H,51,52)(H2,33,3
    6,37)(H2,46,47,48)/b10-7+
    /t21-,25-,26-,27+,31-/m1/
    s1;
    WWUPGKDRUIPTRA-XITLLWRLSA-N    		 CN(C)c1ccc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C
    @H](O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)
    OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)
    =O)n3cnc4c(N)ncnc34)cc1; 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)NCCSC(=O)\C=C\c4ccc(cc4)N(
    C)C)O; CN(C)c1ccc(C=CC(=O)SCCNC(=O)CCNC(
    =O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)
    OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3
    cnc4c(N)ncnc34)cc1; O=C(SCCNC(=O)CCNC(=O
    )C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2
    cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)\C=C\c4c
    cc(N(C)C)cc4; CC(C)(COP(=O)(O)OP(=O)(O)O
    CC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)
    C(C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(cc4)N(C
    )C)O    		 4-(N,N-DIMETHYLAMINO)CINNAMOYL-COA
    22030
    DAL
    CHEMBL66693
    DB01786
    ZINC000004658556    		 133 C3 H7 N O2 InChI=1S/C3H7NO2/c1-2(4)3
    (5)6/h2H,4H2,1H3,(H,5,6)/
    t2-/m1/s1;
    QNAYBMKLOCPYGJ-UWTATZPHSA-N    		 CC(C(=O)O)N; C[CH](N)C(O)=O; C[C@@H](N)C
    (O)=O; O=C(O)C(N)C; C[C@H](C(=O)O)N    		 D-ALANINE
    22031
    DAM
    DB03920    		 2 C4 H7 N O2 InChI=1S/C4H7NO2/c1-3(5-2
    )4(6)7/h5H,1H2,2H3,(H,6,7
    );
    FLEYLGCAQDCGHN-UHFFFAOYSA-N    		 CNC(=C)C(O)=O; O=C(O)C(=C)/NC; CNC(=C)C(
    =O)O    		 N-METHYL-ALPHA-BETA-DEHYDROALANINE
    22032
    DAN
    CHEMBL96712
    DB03991
    ZINC000004096465    		 94 C11 H17 N O8 InChI=1S/C11H17NO8/c1-4(1
    4)12-8-5(15)2-7(11(18)19)
    20-10(8)9(17)6(16)3-13/h2
    ,5-6,8-10,13,15-17H,3H2,1
    H3,(H,12,14)(H,18,19)/t5-
    ,6+,8+,9+,10+/m0/s1;
    JINJZWSZQKHCIP-UFGQHTETSA-N    		 O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1
    ; CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)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)O; CC(=O)N[C@@H]1[C@
    @H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)
    =O; CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)
    [CH](O)CO)C(O)=O    		 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID;
    Neu5Ac2en
    22033
    DAO
    CHEMBL108766
    DB03017
    ZINC000001529498    		 8 C12 H24 O2 InChI=1S/C12H24O2/c1-2-3-
    4-5-6-7-8-9-10-11-12(13)1
    4/h2-11H2,1H3,(H,13,14);
    POULHZVOKOAJMA-UHFFFAOYSA-N    		 CCCCCCCCCCCC(=O)O; O=C(O)CCCCCCCCCCC; CC
    CCCCCCCCCC(O)=O    		 LAURIC ACID
    22034
    DAP
    CHEMBL48217
    ZINC000000056538    		 0 C16 H15 N5 InChI=1S/C16H15N5/c17-15(
    18)10-3-1-9(2-4-10)13-7-1
    1-5-6-12(16(19)20)8-14(11
    )21-13/h1-8,21H,(H3,17,18
    )(H3,19,20);
    FWBHETKCLVMNFS-UHFFFAOYSA-N    		 c1cc(ccc1c2cc3ccc(cc3[nH]2)C(=N)N)C(=N)N
    ; NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3c2)C(N)
    =N; [N@H]=C(N)c3ccc(c2cc1ccc(cc1n2)C(=[N
    @H])N)cc3    		 6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE
    22035
    DAQ    		 1 C9 H12 Be F3 N3 O11 P2 InChI=1S/C9H13N3O11P2.Be.
    3FH/c13-11(14)7-2-3-8(9(6
    -7)12(15)16)10-4-1-5-22-2
    5(20,21)23-24(17,18)19;;;
    ;/h2-3,6,10H,1,4-5H2,(H,2
    0,21)(H2,17,18,19);;3*1H/
    q;+4;;;/p-4;
    UUXVZUKSMSCFOH-UHFFFAOYSA-J    		 O[P](=O)(OCCCNc1ccc(cc1[N+]([O-])=O)[N+]
    ([O-])=O)O[P](O)(=O)O[Be](F)(F)F; O[P@](
    =O)(OCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-]
    )=O)O[P@@](O)(=O)O[Be](F)(F)F; [Be](OP(=
    O)(O)OP(=O)(O)OCCCNc1ccc(cc1[N+](=O)[O-]
    )[N+](=O)[O-])(F)(F)F; [Be](O[P@@](=O)(O
    )O[P@](=O)(O)OCCCNc1ccc(cc1[N+](=O)[O-])
    [N+](=O)[O-])(F)(F)F    		 O,P-DINITROPHENYL AMINOPROPYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE
    22036
    DAR    		 15 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-/m1/s1;
    ODKSFYDXXFIFQN-SCSAIBSYSA-O    		 C(CC(C(=O)O)N)CNC(=[NH2+])N; C(C[C@H](C(
    =O)O)N)CNC(=[NH2+])N; N[CH](CCCNC(N)=[NH
    2+])C(O)=O; N[C@H](CCCNC(N)=[NH2+])C(O)=
    O; O=C(O)C(N)CCCN\C(=[NH2+])N    		 D-ARGININE
    22037
    DAS
    CHEMBL29757
    DB02655
    ZINC000000895218    		 16 C4 H7 N O4 InChI=1S/C4H7NO4/c5-2(4(8
    )9)1-3(6)7/h2H,1,5H2,(H,6
    ,7)(H,8,9)/t2-/m1/s1;
    CKLJMWTZIZZHCS-UWTATZPHSA-N    		 C(C(C(=O)O)N)C(=O)O; N[CH](CC(O)=O)C(O)=
    O; N[C@H](CC(O)=O)C(O)=O; C([C@H](C(=O)O
    )N)C(=O)O; O=C(O)CC(N)C(=O)O    		 D-ASPARTIC ACID
    22038
    DAT
    ZINC000008215728    		 40 C10 H15 N5 O9 P2 InChI=1S/C10H15N5O9P2/c11
    -9-8-10(13-3-12-9)15(4-14
    -8)7-1-5(16)6(23-7)2-22-2
    6(20,21)24-25(17,18)19/h3
    -7,16H,1-2H2,(H,20,21)(H2
    ,11,12,13)(H2,17,18,19)/t
    5-,6+,7+/m0/s1;
    DAEAPNUQQAICNR-RRKCRQDMSA-N    		 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO
    [P@@](O)(=O)O[P](O)(O)=O)O3; Nc1ncnc2n(c
    nc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](
    O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3)
    COP(=O)(O)OP(=O)(O)O)O)N; c1nc(c2c(n1)n(
    cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)
    OP(=O)(O)O)O)N; O=P(O)(O)OP(=O)(O)OCC3OC
    (n2cnc1c(ncnc12)N)CC3O    		 2'-DEOXYADENOSINE-5'-DIPHOSPHATE;
    DADP
    22039
    DAU
    CHEMBL412989
    DB03751    		 56 C16 H26 N2 O16 P2 InChI=1S/C16H26N2O16P2/c1
    -6-3-18(16(25)17-14(6)24)
    10-2-7(20)9(31-10)5-30-35
    (26,27)34-36(28,29)33-15-
    13(23)12(22)11(21)8(4-19)
    32-15/h3,7-13,15,19-23H,2
    ,4-5H2,1H3,(H,26,27)(H,28
    ,29)(H,17,24,25)/t7-,8+,9
    +,10+,11+,12-,13+,15+/m0/
    s1;
    YSYKRGRSMLTJNL-URARBOGNSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P
    ](O)(=O)O[CH]3O[CH](CO)[CH](O)[CH](O)[CH
    ]3O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2C
    C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)
    CO)O)O)O)O; CC1=CN([C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(=O)O[P](O)(=O)O[C@H]3O[C@H](CO
    )[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O;
    CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O
    2)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H
    ]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O; O=C1
    C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)
    (OC3OC(C(O)C(O)C3O)CO)O)O)C    		 2'DEOXY-THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE
    22040
    DAV
    DB02068    		 4 C5 H12 N O2 InChI=1S/C5H11NO2/c6-4-2-
    1-3-5(7)8/h1-4,6H2,(H,7,8
    )/p+1;
    JJMDCOVWQOJGCB-UHFFFAOYSA-O    		 C(CC[NH3+])CC(=O)O; [NH3+]CCCCC(O)=O; O=
    C(O)CCCC[NH3+]    		 DELTA-AMINO VALERIC ACID
    22041
    DAW
    ZINC000066165959    		 1 C21 H24 N6 O4 S2 InChI=1S/C21H24N6O4S2/c22
    -33(30,31)17-9-7-16(8-10-
    17)21(29)25-20(15-5-2-1-3
    -6-15)18-13-24-26-27(18)1
    4-19(28)23-11-4-12-32/h1-
    3,5-10,13,20,32H,4,11-12,
    14H2,(H,23,28)(H,25,29)(H
    2,22,30,31)/t20-/m0/s1;
    SQLGLXFRIDQRKD-FQEVSTJZSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)N[C@@H](c2ccc
    cc2)c3cnnn3CC(=O)NCCCS; N[S](=O)(=O)c1cc
    c(cc1)C(=O)N[CH](c2ccccc2)c3cnnn3CC(=O)N
    CCCS; c1ccc(cc1)C(c2cnnn2CC(=O)NCCCS)NC(
    =O)c3ccc(cc3)S(=O)(=O)N; O=C(NCCCS)Cn1nn
    cc1C(c2ccccc2)NC(=O)c3ccc(cc3)S(=O)(=O)N
    ; c1ccc(cc1)[C@@H](c2cnnn2CC(=O)NCCCS)NC
    (=O)c3ccc(cc3)S(=O)(=O)N    		 N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide
    22042
    DAX
    DB02390    		 0 C18 H21 Br N4 O InChI=1S/C18H19BrN4O/c1-2
    3(2)10-9-21-18(24)13-7-3-
    5-11-15(20)12-6-4-8-14(19
    )17(12)22-16(11)13/h3-8H,
    9-10H2,1-2H3,(H2,20,22)(H
    ,21,24)/p+2;
    NROQPXQSDDINMC-UHFFFAOYSA-P    		 C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(Br)c3
    [nH+]c12; C[NH+](C)CCNC(=O)c1cccc2c1[nH+
    ]c3c(c2N)cccc3Br; O=C(NCC[NH+](C)C)c1c3c
    (ccc1)c(c2cccc(Br)c2[nH+]3)N    		 5-BROMO-N[2-(DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4-CARBOXAMIDE
    22043
    DAY
    ZINC000005663749    		 1 C30 H36 N2 O4 InChI=1S/C30H36N2O4/c1-17
    -10-21-23-11-18(2)30(36,2
    6(35)16-33)29(23,4)14-25(
    34)27(21)28(3)13-19-15-31
    -32(24(19)12-22(17)28)20-
    8-6-5-7-9-20/h5-10,12,15,
    18,21,23,25,27,33-34,36H,
    11,13-14,16H2,1-4H3/t18-,
    21+,23+,25+,27-,28+,29+,3
    0+/m1/s1;
    FKAINCOIINXAOK-UFVJYOHBSA-N    		 O=C(CO)C4(O)C(C)CC5C6C=C(C3=Cc1c(cnn1c2c
    cccc2)CC3(C6C(O)CC45C)C)C; CC1CC2C3C=C(C
    4=Cc5c(cnn5c6ccccc6)CC4(C3C(CC2(C1(C(=O)
    CO)O)C)O)C)C; C[C@@H]1C[C@H]2[C@@H]3C=C(
    C4=Cc5c(cnn5c6ccccc6)C[C@@]4([C@H]3[C@H]
    (C[C@@]2([C@]1(C(=O)CO)O)C)O)C)C; C[CH]1
    C[CH]2[CH]3C=C(C)C4=Cc5n(ncc5C[C]4(C)[CH
    ]3[CH](O)C[C]2(C)[C]1(O)C(=O)CO)c6ccccc6
    ; C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=Cc5n(nc
    c5C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]
    1(O)C(=O)CO)c6ccccc6    		 1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone;
    Deacylcortivazol;
    11beta,17,21-Trihydroxy-6,16alpha-dimethyl-2'-phenyl-2'H-pregna-2,4,6-trieno(3,2-c)pyrazol-20-one;
    2'H-Pregna-2,4,6-trieno(3,2-c)pyrazol-20-one;
    11,17,21-trihydroxy-6,16-dimethyl-2'-phenyl-(11beta,16alpha)-(9CI);
    6,16A-DIMETHYLPREGNA-4,6-DIENE-11B,17A,21-TRIOL-20-ONE-2'-PHENYL-(3,2-C)- PYRAZO
    22044
    DAZ    		 2 H4 N2 Zn InChI=1S/2H2N.Zn/h2*1H2;/
    q2*-1;+2;
    PQJFBJISJZGASZ-UHFFFAOYSA-N    		 N[Zn]N; [Zn](N)N diaminozinc
    22045
    DB0
    CHEMBL1232111
    DB12879
    ZINC000033943510    		 0 C19 H17 N O InChI=1S/C19H17NO/c1-3-12
    -20(2)14-16-13-15-8-4-6-1
    0-18(15)21-19-11-7-5-9-17
    (16)19/h1,4-11,13H,12,14H
    2,2H3;
    QLMMOGWZCFQAPU-UHFFFAOYSA-N    		 CN(CC#C)CC1=Cc2ccccc2Oc3c1cccc3; C[N@](C
    C#C)CC1=Cc2ccccc2Oc3c1cccc3; CN(CC#C)CC1
    =Cc2ccccc2Oc3ccccc13; C#CCN(C)CC1=Cc3c(O
    c2c1cccc2)cccc3    		 N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE
    22046
    DB1
    DB04476    		 5 C7 H7 N O3 InChI=1S/C7H7NO3/c8-7(11)
    4-2-1-3-5(9)6(4)10/h1-3,9
    -10H,(H2,8,11);
    QCIDBNKTKNBPKM-UHFFFAOYSA-N    		 NC(=O)c1cccc(O)c1O; O=C(c1cccc(O)c1O)N;
    c1cc(c(c(c1)O)O)C(=O)N    		 2,3-DIHYDROXYBENZAMIDE;
    TRENCAM-3,2-HOPO
    22047
    DB3
    ZINC000098208788    		 4 C44 H83 N O9 InChI=1S/C44H83NO9/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-23-25-27-29-31-33-39(
    48)45-36(35-53-44-43(52)4
    2(51)41(50)38(34-46)54-44
    )40(49)37(47)32-30-28-26-
    24-22-16-14-12-10-8-6-4-2
    /h11,13,17-18,36-38,40-44
    ,46-47,49-52H,3-10,12,14-
    16,19-35H2,1-2H3,(H,45,48
    )/b13-11+,18-17-/t36-,37+
    ,38+,40-,41-,42-,43+,44-/
    m0/s1;
    WSXMIFGRYXQZQZ-HJCGRHBQSA-N    		 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO
    [C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)
    NC(=O)CCCCCCCCC\C=C/C/C=C/CCCCC; O=C(NC(
    COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCC
    CCCC)CCCCCCCCC\C=C/C/C=C/CCCCC; CCCCCCCC
    CCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=
    O)CCCCCCCCCC=CCC=CCCCCC)O)O; CCCCCCCCCCC
    CCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@
    H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC
    CC/C=C\C/C=C/CCCCC)O)O; CCCCCCCCCCCCCC[C
    H](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCC
    C    		 (11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
    22048
    DB4
    ZINC000263620490    		 1 C17 H32 O16 P2 InChI=1S/C17H32O16P2/c1-3
    -5-10(18)29-7-9(31-11(19)
    6-4-2)8-30-35(27,28)33-17
    -14(22)12(20)16(13(21)15(
    17)23)32-34(24,25)26/h9,1
    2-17,20-23H,3-8H2,1-2H3,(
    H,27,28)(H2,24,25,26)/t9-
    ,12-,13+,14-,15-,16+,17+/
    m1/s1;
    GZEWZLHSHLUSGP-HDIZFQRBSA-N    		 O=C(OCC(OC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C
    (OP(=O)(O)O)C(O)C1O)CCC; CCCC(=O)OC[CH](
    CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P
    ](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCC; CCCC(
    =O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[
    C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@H]
    1O)OC(=O)CCC; CCCC(=O)OC[C@H](COP(=O)(O)
    OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)
    (O)O)O)O)OC(=O)CCC; CCCC(=O)OCC(COP(=O)(
    O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)
    CCC    		 (2R)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
    22049
    DB5    		 6 C9 H13 N3 O3 InChI=1S/C9H13N3O3/c13-9(
    14)15-7-5-3-1-2-4-6-8(7)1
    1-12-10-6/h7H,1-5H2,(H,13
    ,14)(H,10,11,12)/t7-/m0/s
    1;
    ZBJGIWFCJONVKZ-ZETCQYMHSA-N    		 OC(=O)O[CH]1CCCCCc2[nH]nnc12; C1CCc2c(nn
    [nH]2)[C@H](CC1)OC(=O)O; OC(=O)O[C@H]1CC
    CCCc2[nH]nnc12; C1CCc2c(nn[nH]2)C(CC1)OC
    (=O)O    		 [(4~{S})-4,5,6,7,8,9-hexahydro-1~{H}-cycloocta[d][1,2,3]triazol-4-yl] hydrogen carbonate
    22050
    DB6
    ZINC000098208790    		 6 C44 H83 N O9 InChI=1S/C44H83NO9/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-23-25-27-29-31-33-39(
    48)45-36(35-53-44-43(52)4
    2(51)41(50)38(34-46)54-44
    )40(49)37(47)32-30-28-26-
    24-22-16-14-12-10-8-6-4-2
    /h11,13,17-18,36-38,40-44
    ,46-47,49-52H,3-10,12,14-
    16,19-35H2,1-2H3,(H,45,48
    )/b13-11+,18-17+/t36-,37+
    ,38+,40-,41+,42-,43+,44-/
    m0/s1;
    WSXMIFGRYXQZQZ-IHVNXUITSA-N    		 O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCC
    CCCCCCCCCCC)CCCCCCCCC/C=C/C/C=C/CCCCC; C
    CCCCCCCCCCCCC[C@H]([C@H]([C@H](COC1[C@@H
    ]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)C
    CCCCCCCC/C=C/C/C=C/CCCCC)O)O; CCCCCCCCCC
    CCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@
    H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCC
    CCCCCC\C=C\C\C=C\CCCCC; CCCCCCCCCCCCCCC(
    C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCC
    CCCC=CCC=CCCCCC)O)O; CCCCCCCCCCCCCC[CH](
    O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH
    ](O)[CH]1O)NC(=O)CCCCCCCCCC=CCC=CCCCCC    		 (11E,14E)-N-[(2S,3S,4R)-1-(alpha-D-glucopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
    22051
    DB7
    CHEMBL272485
    DB13716
    ZINC000001693431    		 1 C16 H22 O4 InChI=1S/C16H22O4/c1-3-5-
    11-19-15(17)13-9-7-8-10-1
    4(13)16(18)20-12-6-4-2/h7
    -10H,3-6,11-12H2,1-2H3;
    DOIRQSBPFJWKBE-UHFFFAOYSA-N    		 CCCCOC(=O)c1ccccc1C(=O)OCCCC; O=C(OCCCC)
    c1ccccc1C(=O)OCCCC    		 dibutyl benzene-1,2-dicarboxylate;
    Dibutyl phthalate
    22052
    DB8
    CHEMBL288441
    DB06616
    ZINC000022448983    		 27 C26 H29 Cl2 N5 O3 InChI=1S/C26H29Cl2N5O3/c1
    -32-6-8-33(9-7-32)5-4-10-
    36-25-13-21-18(11-24(25)3
    5-3)26(17(15-29)16-30-21)
    31-22-14-23(34-2)20(28)12
    -19(22)27/h11-14,16H,4-10
    H2,1-3H3,(H,30,31);
    UBPYILGKFZZVDX-UHFFFAOYSA-N    		 COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)
    cc23)C#N)c(Cl)cc1Cl; CN1CCN(CC1)CCCOc2cc
    3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC
    ; Clc1c(OC)cc(c(Cl)c1)Nc4c(C#N)cnc3cc(OC
    CCN2CCN(CC2)C)c(OC)cc34    		 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;
    Bosutinib
    22053
    DB9
    CHEMBL1232113
    ZINC000058631524    		 0 C21 H18 N6 InChI=1S/C21H18N6/c22-19(
    23)13-6-4-12(5-7-13)14-2-
    1-3-16(10-14)21-26-17-9-8
    -15(20(24)25)11-18(17)27-
    21/h1-11H,(H3,22,23)(H3,2
    4,25)(H,26,27);
    LRMPNDUSMWYCMH-UHFFFAOYSA-N    		 [N@H]=C(N)c1ccc(cc1)c4cccc(c3nc2ccc(cc2n
    3)C(=[N@H])N)c4; NC(=N)c1ccc(cc1)c2cccc(
    c2)c3[nH]c4cc(ccc4n3)C(N)=N; [H]N=C(c1cc
    c(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(=N[H
    ])N)N; [H]/N=C(\c1ccc(cc1)c2cccc(c2)c3[n
    H]c4cc(ccc4n3)/C(=N\[H])/N)/N    		 2-{4'-[AMINO(IMINO)METHYL]BIPHENYL-3-YL}-1H-BENZIMIDAZOLE-6-CARBOXIMIDAMIDE
    22054
    DBA
    DB07634
    ZINC000000120508    		 0 C10 H12 O3 InChI=1S/C10H12O3/c1-7-4-
    3-5-8(2)10(7)13-6-9(11)12
    /h3-5H,6H2,1-2H3,(H,11,12
    );
    MLBCURLNKYKBEQ-UHFFFAOYSA-N    		 Cc1cccc(c1OCC(=O)O)C; Cc1cccc(C)c1OCC(O)
    =O; O=C(O)COc1c(cccc1C)C    		 (2,6-DIMETHYL-PHENOXY)-ACETIC ACID
    22055
    DBB
    CHEMBL553426
    DB04454
    ZINC000000901329    		 11 C4 H9 N O2 InChI=1S/C4H9NO2/c1-2-3(5
    )4(6)7/h3H,2,5H2,1H3,(H,6
    ,7)/t3-/m1/s1;
    QWCKQJZIFLGMSD-GSVOUGTGSA-N    		 CCC(C(=O)O)N; CC[C@H](C(=O)O)N; CC[CH](N
    )C(O)=O; CC[C@@H](N)C(O)=O; O=C(O)C(N)CC    		 D-ALPHA-AMINOBUTYRIC ACID
    22056
    DBC
    ZINC000058632676    		 6 C5 H10 O3 S2 InChI=1S/C5H10O3S2/c6-5-7
    -3(1-9)4(2-10)8-5/h3-6,9-
    10H,1-2H2/t3-,4-/m1/s1;
    URSOFHABYVLXDS-QWWZWVQMSA-N    		 C(C1C(OC(O1)O)CS)S; O[C@@H]1O[C@H](CS)[C
    @@H](CS)O1; SCC1OC(O)OC1CS; C([C@@H]1[C@
    H](OC(O1)O)CS)S; O[CH]1O[CH](CS)[CH](CS)
    O1    		 (4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL
    22057
    DBD
    CHEMBL577144
    DB02827
    ZINC000001550590    		 1 C18 H14 N2 O9 S2 InChI=1S/C18H14N2O9S2/c21
    -14(18(24)25)19-16-12(17(
    22)23)9-5-6-28-10(13(9)30
    -16)7-29-15-8-3-1-2-4-11(
    8)31(26,27)20-15/h1-4,10H
    ,5-7H2,(H,19,21)(H,22,23)
    (H,24,25)/t10-/m0/s1;
    MDYIGSPVMWSFEZ-JTQLQIEISA-N    		 c1ccc2c(c1)C(=NS2(=O)=O)OCC3c4c(c(c(s4)N
    C(=O)C(=O)O)C(=O)O)CCO3; OC(=O)C(=O)Nc1s
    c2[CH](COC3=N[S](=O)(=O)c4ccccc34)OCCc2c
    1C(O)=O; c1ccc2c(c1)C(=NS2(=O)=O)OC[C@H]
    3c4c(c(c(s4)NC(=O)C(=O)O)C(=O)O)CCO3; OC
    (=O)C(=O)Nc1sc2[C@H](COC3=N[S](=O)(=O)c4
    ccccc34)OCCc2c1C(O)=O; O=C(O)C(=O)Nc1sc2
    c(c1C(=O)O)CCOC2COC4=NS(=O)(=O)c3ccccc34    		 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID
    22058
    DBE
    CHEMBL194859
    DB07635
    ZINC000000028449    		 4 C13 H10 O3 InChI=1S/C13H10O3/c14-11-
    5-1-9(2-6-11)13(16)10-3-7
    -12(15)8-4-10/h1-8,14-15H;
    RXNYJUSEXLAVNQ-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)c2ccc(cc2)O)O; Oc1ccc(cc1)
    C(=O)c2ccc(O)cc2; O=C(c1ccc(O)cc1)c2ccc(
    O)cc2    		 bis(4-hydroxyphenyl)methanone
    22059
    DBF
    DB03682    		 1 C14 H8 O5 InChI=1S/C14H8O5/c15-13(1
    6)9-5-1-3-7-8-4-2-6-10(14
    (17)18)12(8)19-11(7)9/h1-
    6H,(H,15,16)(H,17,18);
    HBBGSNOHAGNQRQ-UHFFFAOYSA-N    		 OC(=O)c1cccc2c1oc3c(cccc23)C(O)=O; c1cc2
    c3cccc(c3oc2c(c1)C(=O)O)C(=O)O; O=C(O)c3
    c2oc1c(cccc1c2ccc3)C(=O)O    		 DIBENZOFURAN-4,6-DICARBOXYLIC ACID
    22060
    DBG
    ZINC000058632930    		 2 C23 H27 N8 O13 P3 InChI=1S/C23H27N8O13P3/c2
    4-13-8-12(17(32)11-4-2-1-
    3-5-11)6-7-14(13)29-45(36
    ,37)30-46(38,39)44-47(40,
    41)42-9-15-18(33)19(34)22
    (43-15)31-10-26-16-20(31)
    27-23(25)28-21(16)35/h1-8
    ,10,15,18-19,22,33-34H,9,
    24H2,(H,40,41)(H3,25,27,2
    8,35)(H4,29,30,36,37,38,3
    9)/t15-,18-,19-,22-/m1/s1;
    MXYGEAAJPIMEHV-CIVUBGFFSA-N    		 c1ccc(cc1)C(=O)c2ccc(c(c2)N)NP(=O)(NP(=O
    )(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC
    5=O)N)O)O)O; NC1=Nc2n(cnc2C(=O)N1)[CH]3O
    [CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(=O)N
    c4ccc(cc4N)C(=O)c5ccccc5)[CH](O)[CH]3O;
    O=C(c1ccccc1)c2ccc(c(N)c2)NP(=O)(O)NP(=O
    )(O)OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)
    C(O)C5O; c1ccc(cc1)C(=O)c2ccc(c(c2)N)N[P
    @@](=O)(N[P@](=O)(O)O[P@](=O)(O)OC[C@@H]
    3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O
    )N)O)O)O; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[
    C@H](CO[P@](O)(=O)O[P@](O)(=O)N[P@](O)(=
    O)Nc4ccc(cc4N)C(=O)c5ccccc5)[C@@H](O)[C@
    H]3O    		 3-AMINOBENZOPHENONE-4-YL-AMINOHYDROXYPHOSPHINYLAMINOPHOSPHONIC ACID-GUANYLATE ESTER;
    DABP-GPPNHP
    22061
    DBH
    CHEMBL1432
    DB01672
    ZINC000000388166    		 37 C7 H6 O4 InChI=1S/C7H6O4/c8-5-3-1-
    2-4(6(5)9)7(10)11/h1-3,8-
    9H,(H,10,11);
    GLDQAMYCGOIJDV-UHFFFAOYSA-N    		 c1cc(c(c(c1)O)O)C(=O)O; O=C(O)c1cccc(O)c
    1O; OC(=O)c1cccc(O)c1O    		 2,3-DIHYDROXY-BENZOIC ACID
    22062
    DBI
    ZINC000005930818    		 1 C14 H19 N2 O7 P InChI=1S/C14H19N2O7P/c1-7
    -3-9-10(4-8(7)2)16(6-15-9
    )14-12(18)13(11(5-17)22-1
    4)23-24(19,20)21/h3-4,6,1
    1-14,17-18H,5H2,1-2H3,(H2
    ,19,20,21)/t11-,12-,13-,1
    4+/m1/s1;
    JIABVZWSYKDHDJ-SYQHCUMBSA-N    		 O=P(O)(O)OC3C(OC(n2cnc1cc(c(cc12)C)C)C3O
    )CO; Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP
    (=O)(O)O)O; Cc1cc2c(cc1C)n(cn2)[C@@H]3[C
    @@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O; Cc
    1cc2ncn([C@H]3O[C@H](CO)[C@@H](O[P](O)(O
    )=O)[C@H]3O)c2cc1C; Cc1cc2ncn([CH]3O[CH]
    (CO)[CH](O[P](O)(O)=O)[CH]3O)c2cc1C    		 PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-4-HYDROXY-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-YL] ESTER;
    DIMETHYLBENZIMIDAZOLE-NUCLEOTIDE
    22063
    DBJ
    ZINC000004271832    		 11 C9 H10 O3 InChI=1S/C9H10O3/c10-6-7-
    2-1-3-8-9(7)12-5-4-11-8/h
    1-3,10H,4-6H2;
    WATIARBIFSKYKC-UHFFFAOYSA-N    		 O1c2c(OCC1)cccc2CO; OCc1cccc2OCCOc12; c1
    cc(c2c(c1)OCCO2)CO    		 2,3-dihydro-1,4-benzodioxin-5-ylmethanol
    22064
    DBK
    ZINC000058632934    		 1 C34 H52 O10 InChI=1S/C34H52O10/c1-8-1
    0-11-12-13-14-15-16-17-18
    -27(36)42-26-20-32(6,44-2
    3(5)35)24-19-25(41-30(37)
    21(3)9-2)22(4)28(24)29-34
    (26,40)33(7,39)31(38)43-2
    9/h9,24-26,29,39-40H,8,10
    -20H2,1-7H3/b21-9-/t24-,2
    5+,26-,29-,32-,33+,34+/m0
    /s1;
    PTOLDSROGFHZGU-VFCZBPRFSA-N    		 CCCCCCCCCCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)
    [C@H]2C[C@@H](OC(=O)\C(C)=C/C)C(=C2[C@@H
    ]3OC(=O)[C@@](C)(O)[C@@]13O)C; CCCCCCCCC
    CCC(=O)O[CH]1C[C](C)(OC(C)=O)[CH]2C[CH](
    OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[
    C]13O)C; CCCCCCCCCCCC(=O)O[C@H]1C[C@]([C
    @H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3
    )(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C; C
    CCCCCCCCCCC(=O)OC1CC(C2CC(C(=C2C3C1(C(C(
    =O)O3)(C)O)O)C)OC(=O)C(=CC)C)(C)OC(=O)C;
    O=C3OC2C1=C(C(OC(=O)\C(=C/C)C)CC1C(OC(=
    O)C)(CC(OC(=O)CCCCCCCCCCC)C2(O)C3(O)C)C)
    C    		 (3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate
    22065
    DBM
    DB03952
    ZINC000006521062    		 3 C12 H16 N4 O4 InChI=1S/C12H16N4O4/c1-5-
    7-11(14-3-13-5)16(4-15-7)
    12-9(19)8(18)10(20-12)6(2
    )17/h3-4,6,8-10,12,17-19H
    ,1-2H3/t6-,8+,9-,10-,12-/
    m1/s1;
    XJZDIUOABWMPLZ-FHQKJXBVSA-N    		 C[CH](O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c
    (C)ncnc23; C[C@@H](O)[C@H]1O[C@H]([C@H](
    O)[C@@H]1O)n2cnc3c(C)ncnc23; Cc1c2c(ncn1
    )n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)[C@@
    H](C)O)O)O; n2c1c(ncnc1n(c2)C3OC(C(O)C3O
    )C(O)C)C; Cc1c2c(ncn1)n(cn2)C3C(C(C(O3)C
    (C)O)O)O    		 9-(6-DEOXY-BETA-D-ALLOFURANOSYL)-6-METHYLPURINE
    22066
    DBN
    ZINC000033913599    		 0 C23 H20 N6 S InChI=1S/C23H20N6S/c1-3-1
    5(21-24-9-10-25-21)4-2-14
    (1)19-7-8-20(30-19)23-28-
    17-6-5-16(13-18(17)29-23)
    22-26-11-12-27-22/h1-8,13
    H,9-12H2,(H,24,25)(H,26,2
    7)(H,28,29);
    KPAUDMFCLSTUBG-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(s2)c3[nH]c4cc(ccc4n3)C5=N
    CCN5)C6=NCCN6; n3c2c(cc(C1=NCCN1)cc2)nc3
    c4sc(cc4)c6ccc(C5=NCCN5)cc6; C1CN=C(N1)c
    2ccc(cc2)c3sc(cc3)c4[nH]c5cc(ccc5n4)C6=N
    CCN6    		 6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE;
    DB819
    22067
    DBO
    ZINC000013979653    		 4 C33 H32 N2 O3 InChI=1S/C33H32N2O3/c1-23
    -10-9-13-25(18-23)21-34-2
    2-30(36)29(19-24-11-3-2-4
    -12-24)35-33(37)28-20-26-
    14-5-7-16-31(26)38-32-17-
    8-6-15-27(28)32/h2-18,20,
    29-30,34,36H,19,21-22H2,1
    H3,(H,35,37)/t29-,30+/m0/
    s1;
    BNWZCXDHHPBQOX-XZWHSSHBSA-N    		 Cc1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=
    O)C3=Cc4ccccc4Oc5c3cccc5)O; Cc1cccc(CNC[
    C@@H](O)[C@H](Cc2ccccc2)NC(=O)C3=Cc4cccc
    c4Oc5ccccc35)c1; Cc1cccc(CNC[CH](O)[CH](
    Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5ccccc35)c
    1; O=C(C1=Cc3c(Oc2c1cccc2)cccc3)NC(Cc4cc
    ccc4)C(O)CNCc5cccc(c5)C; Cc1cccc(c1)CNCC
    (C(Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5c3cccc
    5)O    		 N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO]PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE
    22068
    DBP
    ZINC000002555318    		 1 C7 H10 N2 InChI=1S/C7H10N2/c8-5-6-2
    -1-3-7(9)4-6/h1-4H,5,8-9H
    2;
    ZDBWYUOUYNQZBM-UHFFFAOYSA-N    		 c1cc(cc(c1)N)CN; NCc1cccc(N)c1; NCc1cc(N
    )ccc1    		 1,3-DIAMINOBENZYL PHENYLALANINE
    22069
    DBQ
    CHEMBL255465
    DB04367
    ZINC000017836932    		 5 C11 H11 N5 O2 InChI=1S/C11H11N5O2/c12-1
    1-15-8(10(18)16-11)6-2-4-
    14-9(17)7-5(6)1-3-13-7/h1
    ,3,13H,2,4H2,(H,14,17)(H3
    ,12,15,16,18)/b8-6-;
    JYRJOQGKGMHTOO-VURMDHGXSA-N    		 c1c[nH]c2c1/C(=C\3/C(=O)NC(=N3)N)/CCNC2=
    O; NC1=N/C(C(=O)N1)=C2/CCNC(=O)c3[nH]ccc
    23; NC1=NC(C(=O)N1)=C2CCNC(=O)c3[nH]ccc2
    3; O=C1C(\N=C(N)N1)=C3\c2ccnc2C(=O)NCC3;
    c1c[nH]c2c1C(=C3C(=O)NC(=N3)N)CCNC2=O    		 DEBROMOHYMENIALDISINE
    22070
    DBR
    DB04032    		 1 C27 H37 N3 O3 S InChI=1S/C27H37N3O3S/c1-3
    0(2)24-9-5-8-23-22(24)7-6
    -10-25(23)34(32,33)29-12-
    4-3-11-28-26(31)27-16-19-
    13-20(17-27)15-21(14-19)1
    8-27/h5-10,19-21,29H,3-4,
    11-18H2,1-2H3,(H,28,31)/t
    19-,20+,21-,27-;
    RCSLIFYNVZXHOC-PHWDIDRRSA-N    		 O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCNC(=O
    )C35CC4CC(CC(C3)C4)C5; CN(C)c1cccc2c1ccc
    c2[S](=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C
    3)C4; CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCN
    C(=O)C34CC5CC(C3)CC(C5)C4    		 ADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-BUTYL-AMIDE
    22071
    DBS
    DB02710    		 20 C10 H11 N O6 InChI=1S/C10H11NO6/c12-4-
    6(10(16)17)11-9(15)5-2-1-
    3-7(13)8(5)14/h1-3,6,12-1
    4H,4H2,(H,11,15)(H,16,17)
    /t6-/m0/s1;
    VDTYHTVHFIIEIL-LURJTMIESA-N    		 c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)O; c1cc(
    c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)O; OC[CH
    ](NC(=O)c1cccc(O)c1O)C(O)=O; O=C(O)C(NC(
    =O)c1cccc(O)c1O)CO; OC[C@H](NC(=O)c1cccc
    (O)c1O)C(O)=O    		 2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID;
    2,3,-DIHYDROXYBENZOYLSERINE
    22072
    DBT
    ZINC000053683118    		 1 C14 H17 N O3 S InChI=1S/C14H17NO3S/c1-2-
    3-4-5-6-7-9-11(16)10-14(1
    9-8-15-10)13(18)12(9)17/h
    8,17H,2-7H2,1H3;
    CAPIRLKYURUNFL-UHFFFAOYSA-N    		 CCCCCCCC1=C(C(=O)c2c(ncs2)C1=O)O; O=C2c1
    scnc1C(=O)C(=C2O)CCCCCCC; CCCCCCCC1=C(O)
    C(=O)c2scnc2C1=O    		 5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE
    22073
    DBU
    DB03720    		 0 C4 H7 N O2 InChI=1S/C4H7NO2/c1-2-3(5
    )4(6)7/h2H,5H2,1H3,(H,6,7
    )/b3-2-;
    PAWSVPVNIXFKOS-IHWYPQMZSA-N    		 O=C(O)C(=C/C)/N; C\C=C(\C(=O)O)/N; CC=C(
    N)C(O)=O; C\C=C(/N)C(O)=O; CC=C(C(=O)O)N    		 (2Z)-2-AMINOBUT-2-ENOIC ACID;
    Z-DEHYDROBUTYRINE
    22074
    DBV
    ZINC000056871439    		 92 C33 H36 N4 O6 InChI=1S/C33H36N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7-8,14-15,26,35H,1-2,
    9-13H2,3-6H3,(H,36,43)(H,
    37,42)(H,38,39)(H,40,41)/
    b27-14-,28-15-/t26-/m1/s1;
    ZQHDSLZHMAUUQK-ZTYGKHTCSA-N    		 Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C)C=C)\
    C=C/3\C(=C(C(=N3)C[C@@H]4C(=C(C(=O)N4)C=
    C)C)C)CCC(=O)O)CCC(=O)O; Cc1c(c([nH]c1C=
    C2C(=C(C(=O)N2)C)C=C)C=C3C(=C(C(=N3)CC4C
    (=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O; C
    C1=C(C=C)C(=O)N[CH]1CC2=NC(=Cc3[nH]c(C=C
    4NC(=O)C(=C4C=C)C)c(C)c3CCC(O)=O)C(=C2C)
    CCC(O)=O; CC1=C(C=C)C(=O)N[C@@H]1CC2=N\C
    (=C/c3[nH]c(\C=C4/NC(=O)C(=C4C=C)C)c(C)c
    3CCC(O)=O)C(=C2C)CCC(O)=O    		 15,16-DIHYDROBILIVERDIN
    22075
    DBW
    ZINC000058632442    		 1 C18 H15 N O4 InChI=1S/C18H15NO4/c20-15
    -2-1-10-5-14-12-7-17-16(2
    2-9-23-17)6-11(12)3-4-19(
    14)8-13(10)18(15)21/h1-5,
    20-21H,6-9H2;
    LCTIMSLMTIKISI-UHFFFAOYSA-N    		 c1cc(c(c2c1C=C3C4=C(CC5=C(C4)OCO5)C=CN3C
    2)O)O; Oc1ccc2C=C3N(Cc2c1O)C=CC4=C3CC5=C
    (C4)OCO5    		 4,14-dihydro-8H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline-9,10-diol
    22076
    DBX
    CHEMBL1232131
    DB13529
    ZINC000001663856    		 4 C6 H6 O5 S InChI=1S/C6H6O5S/c7-4-1-2
    -5(8)6(3-4)12(9,10)11/h1-
    3,7-8H,(H,9,10,11);
    IKQCSJBQLWJEPU-UHFFFAOYSA-N    		 O=S(=O)(O)c1cc(O)ccc1O; c1cc(c(cc1O)S(=O
    )(=O)O)O; Oc1ccc(O)c(c1)[S](O)(=O)=O    		 2,5-dihydroxybenzenesulfonic acid
    22077
    DBY
    CHEMBL1232132
    DB07637
    ZINC000000057299    		 1 C9 H9 Br2 N O3 InChI=1S/C9H9Br2NO3/c10-5
    -1-4(2-6(11)8(5)13)3-7(12
    )9(14)15/h1-2,7,13H,3,12H
    2,(H,14,15)/t7-/m0/s1;
    COESHZUDRKCEPA-ZETCQYMHSA-N    		 Brc1cc(cc(Br)c1O)CC(C(=O)O)N; c1c(cc(c(c
    1Br)O)Br)C[C@@H](C(=O)O)N; N[C@@H](Cc1cc
    (Br)c(O)c(Br)c1)C(O)=O; c1c(cc(c(c1Br)O)
    Br)CC(C(=O)O)N; N[CH](Cc1cc(Br)c(O)c(Br)
    c1)C(O)=O    		 3,5 DIBROMOTYROSINE
    22078
    DBZ
    DB03992    		 0 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c11-8
    (10(14)15)6-12-9(13)7-4-2
    -1-3-5-7/h1-5,8H,6,11H2,(
    H,12,13)(H,14,15)/t8-/m0/
    s1;
    BMHTVISVLHMFTC-QMMMGPOBSA-N    		 O=C(NCC(C(=O)O)N)c1ccccc1; N[CH](CNC(=O)
    c1ccccc1)C(O)=O; c1ccc(cc1)C(=O)NCC(C(=O
    )O)N; c1ccc(cc1)C(=O)NC[C@@H](C(=O)O)N;
    N[C@@H](CNC(=O)c1ccccc1)C(O)=O    		 3-(BENZOYLAMINO)-L-ALANINE
    22079
    DC
    CHEMBL374699
    DB03798
    ZINC000003861759    		 87 C9 H14 N3 O7 P InChI=1S/C9H14N3O7P/c10-7
    -1-2-12(9(14)11-7)8-3-5(1
    3)6(19-8)4-18-20(15,16)17
    /h1-2,5-6,8,13H,3-4H2,(H2
    ,10,11,14)(H2,15,16,17)/t
    5-,6+,8+/m0/s1;
    NCMVOABPESMRCP-SHYZEUOFSA-N    		 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](C
    O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1)[CH]2C
    [CH](O)[CH](CO[P](O)(O)=O)O2; C1C(C(OC1N
    2C=CC(=NC2=O)N)COP(=O)(O)O)O; O=C1N=C(N)
    C=CN1C2OC(C(O)C2)COP(=O)(O)O; C1[C@@H]([
    C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)
    O    		 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
    22080
    DC0
    ZINC000098208792    		 0 C15 H24 N2 O2 InChI=1S/C15H24N2O2/c1-11
    (2)8-13(16)10-17-14(15(18
    )19)9-12-6-4-3-5-7-12/h3-
    7,11,13-14,17H,8-10,16H2,
    1-2H3,(H,18,19)/t13-,14-/
    m0/s1;
    ZTDJCNPVROYUSY-KBPBESRZSA-N    		 CC(C)C[CH](N)CN[CH](Cc1ccccc1)C(O)=O; CC
    (C)C[C@@H](CN[C@@H](Cc1ccccc1)C(=O)O)N;
    CC(C)CC(CNC(Cc1ccccc1)C(=O)O)N; CC(C)C[C
    @H](N)CN[C@@H](Cc1ccccc1)C(O)=O; O=C(O)C
    (NCC(N)CC(C)C)Cc1ccccc1    		 N-[(2S)-2-amino-4-methylpentyl]-L-phenylalanine
    22081
    DC1
    ZINC000100008249    		 6 C8 H12 O2 InChI=1S/C8H12O2/c1-8(2)4
    -6(9)3-7(10)5-8/h3-5H2,1-
    2H3;
    BADXJIPKFRBFOT-UHFFFAOYSA-N    		 CC1(CC(=O)CC(=O)C1)C; O=C1CC(=O)CC(C)(C)
    C1; CC1(C)CC(=O)CC(=O)C1    		 5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE;
    2,2 DIMETHYL,1,6 CYCLOHEXA DIONE;
    DIMEDONE
    22082
    DC2
    ZINC000058631730    		 1 C7 H11 Cl2 N O3 S InChI=1S/C7H11Cl2NO3S/c1-
    4(11)10-5(7(12)13)3-14-6(
    9)2-8/h5-6H,2-3H2,1H3,(H,
    10,11)(H,12,13)/t5-,6+/m0
    /s1;
    IORNBBWVBAMRIG-NTSWFWBYSA-N    		 CC(=O)N[C@@H](CS[C@H](CCl)Cl)C(=O)O; CC(
    =O)N[CH](CS[CH](Cl)CCl)C(O)=O; CC(=O)NC(
    CSC(CCl)Cl)C(=O)O; CC(=O)N[C@@H](CS[C@@H
    ](Cl)CCl)C(O)=O; O=C(NC(C(=O)O)CSC(Cl)CC
    l)C    		 N-acetyl-S-[(1S)-1,2-dichloroethyl]-L-cysteine
    22083
    DC3
    ZINC000095921154    		 2 C19 H19 F3 N4 InChI=1S/C19H19F3N4/c1-12
    -3-2-4-13(7-12)19-11-26(2
    5-24-19)6-5-15(23)8-14-9-
    17(21)18(22)10-16(14)20/h
    2-4,7,9-11,15H,5-6,8,23H2
    ,1H3/t15-/m0/s1;
    BNUZDHPPDRXKCH-HNNXBMFYSA-N    		 Cc1cccc(c1)c2cn(nn2)CC[C@@H](Cc3cc(c(cc3
    F)F)F)N; Cc1cccc(c1)c2cn(CC[CH](N)Cc3cc(
    F)c(F)cc3F)nn2; Cc1cccc(c1)c2cn(CC[C@H](
    N)Cc3cc(F)c(F)cc3F)nn2; Cc1cccc(c1)c2cn(
    nn2)CCC(Cc3cc(c(cc3F)F)F)N; Fc1cc(c(F)cc
    1F)CC(N)CCn2nnc(c2)c3cccc(c3)C    		 (2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
    22084
    DC4
    CHEMBL344922
    ZINC000004798194    		 2 C12 H7 Cl O InChI=1S/C12H7ClO/c13-8-5
    -6-12-10(7-8)9-3-1-2-4-11
    (9)14-12/h1-7H;
    PRKTYWJFCODJOA-UHFFFAOYSA-N    		 Clc2cc1c3ccccc3oc1cc2; c1ccc2c(c1)c3cc(c
    cc3o2)Cl; Clc1ccc2oc3ccccc3c2c1    		 2-CHLORODIBENZOFURAN
    22085
    DC5
    CHEMBL1232135
    ZINC000002010357    		 3 C12 H8 Cl2 InChI=1S/C12H8Cl2/c13-10-
    7-4-8-11(14)12(10)9-5-2-1
    -3-6-9/h1-8H;
    IYZWUWBAFUBNCH-UHFFFAOYSA-N    		 Clc1cccc(Cl)c1c2ccccc2; c1ccc(cc1)c2c(cc
    cc2Cl)Cl; Clc2cccc(Cl)c2c1ccccc1    		 2,6-DICHLOROBIPHENYL
    22086
    DC6    		 1 C14 H22 O5 InChI=1S/C14H22O5/c1-13(2
    ,3)19-11(16)9-8-14(4,12(1
    7)18-5)7-6-10(9)15/h9H,6-
    8H2,1-5H3/t9-,14+/m0/s1;
    KLZBEQAKBDGOQP-LKFCYVNXSA-N    		 CC1(CCC(=O)C(C1)C(=O)OC(C)(C)C)C(=O)OC;
    C[C@]1(CCC(=O)[C@H](C1)C(=O)OC(C)(C)C)C(
    =O)OC; COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O
    )OC(C)(C)C; COC(=O)[C@]1(C)CCC(=O)[C@H](
    C1)C(=O)OC(C)(C)C    		 ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
    22087
    DC7
    ZINC000225476656    		 1 C16 H22 N4 O S InChI=1S/C16H22N4OS/c1-20
    (10-13-3-2-6-18-9-13)11-1
    5-19-14(12-22-15)16(21)4-
    7-17-8-5-16/h2-3,6,9,12,1
    7,21H,4-5,7-8,10-11H2,1H3;
    QKMHFIHZICPGSU-UHFFFAOYSA-N    		 CN(Cc1cccnc1)Cc2nc(cs2)C3(CCNCC3)O; c1cc
    (cnc1)CN(Cc3nc(C2(O)CCNCC2)cs3)C; CN(Cc1
    cccnc1)Cc2scc(n2)C3(O)CCNCC3    		 4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol
    22088
    DC8
    CHEMBL236718
    DB07638
    ZINC000014972438    		 4 C18 H16 F2 O3 InChI=1S/C18H16F2O3/c19-1
    8(20)8-14-13-7-12(22)5-6-
    16(13)23-17(15(14)9-18)10
    -1-3-11(21)4-2-10/h1-7,14
    -15,17,21-22H,8-9H2/t14-,
    15-,17-/m0/s1;
    QJSMFUTULGSHNQ-ZOBUZTSGSA-N    		 Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CC(F)(F
    )C[CH]24; Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3
    [C@@H]4CC(F)(F)C[C@H]24; c1cc(ccc1[C@H]2
    [C@H]3CC(C[C@H]3c4cc(ccc4O2)O)(F)F)O; FC
    4(F)CC2C(c3c(OC2c1ccc(O)cc1)ccc(O)c3)C4;
    c1cc(ccc1C2C3CC(CC3c4cc(ccc4O2)O)(F)F)O    		 (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
    22089
    DCA
    DB01829
    ZINC000085433024    		 13 C21 H36 N7 O16 P3 InChI=1S/C21H36N7O16P3/c1
    -4-23-12(29)5-6-24-19(32)
    16(31)21(2,3)8-41-47(38,3
    9)44-46(36,37)40-7-11-15(
    43-45(33,34)35)14(30)20(4
    2-11)28-10-27-13-17(22)25
    -9-26-18(13)28/h9-11,14-1
    6,20,30-31H,4-8H2,1-3H3,(
    H,23,29)(H,24,32)(H,36,37
    )(H,38,39)(H2,22,25,26)(H
    2,33,34,35)/t11-,14-,15-,
    16+,20-/m1/s1;
    ILWZMFJBPIYQKW-IBOSZNHHSA-N    		 CCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=
    O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[
    P](O)(O)=O)n2cnc3c(N)ncnc23; O=C(NCC)CCN
    C(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3O
    C(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O; CCN
    C(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O
    )O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H
    ](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCNC
    (=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)
    O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCNC(=O
    )CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC
    1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O    		 DESULFO-COENZYME A
    22090
    DCB
    DB04086
    ZINC000024985847    		 2 C18 H23 F N2 O14 InChI=1S/C18H23FN2O14/c19
    -11-13(25)16(35-18-15(27)
    14(26)12(24)9(4-22)33-18)
    10(5-23)34-17(11)32-8-2-1
    -6(20(28)29)3-7(8)21(30)3
    1/h1-3,9-18,22-27H,4-5H2/
    t9-,10-,11-,12-,13-,14+,1
    5-,16-,17-,18+/m1/s1;
    WFVCNOHOODVBQK-IUBYCILNSA-N    		 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@
    H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H
    ]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)
    O)F; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@
    H](F)[C@@H](O[C@@H]2CO)Oc3ccc(cc3[N+]([O
    -])=O)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@
    H]1O; c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-
    ])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)
    O)O)F; [O-][N+](=O)c3ccc(OC2OC(C(OC1OC(C
    (O)C(O)C1O)CO)C(O)C2F)CO)c([N+]([O-])=O)
    c3; OC[CH]1O[CH](O[CH]2[CH](O)[CH](F)[CH
    ](O[CH]2CO)Oc3ccc(cc3[N+]([O-])=O)[N+]([
    O-])=O)[CH](O)[CH](O)[CH]1O    		 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE;
    2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDE
    22091
    DCC
    DB03264
    ZINC000096014531    		 31 C33 H58 N7 O17 P3 S InChI=1S/C33H58N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -24(42)61-17-16-35-23(41)
    14-15-36-31(45)28(44)33(2
    ,3)19-54-60(51,52)57-59(4
    9,50)53-18-22-27(56-58(46
    ,47)48)26(43)32(55-22)40-
    21-39-25-29(34)37-20-38-3
    0(25)40/h20-22,26-28,32,4
    3-44H,4-19H2,1-3H3,(H,35,
    41)(H,36,45)(H,49,50)(H,5
    1,52)(H2,34,37,38)(H2,46,
    47,48)/t22-,26-,27-,28+,3
    2-/m1/s1;
    YMCXGHLSVALICC-GMHMEAMDSA-N    		 CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O
    )C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2
    cnc3c(N)ncnc23; CCCCCCCCCCCC(=O)SCCNC(=O
    )CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC
    1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O;
    CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H]
    (C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H
    ]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O
    )OP(=O)(O)O)O; O=C(SCCNC(=O)CCNC(=O)C(O)
    C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c
    (ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCC;
    CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)
    C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[C
    H]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)nc
    nc23    		 DODECYL-COA
    22092
    DCD
    CHEMBL961
    DB02520
    ZINC000003633221    		 8 C5 H11 N S2 InChI=1S/C5H11NS2/c1-3-6(
    4-2)5(7)8/h3-4H2,1-2H3,(H
    ,7,8);
    LMBWSYZSUOEYSN-UHFFFAOYSA-N    		 S=C(S)N(CC)CC; CCN(CC)C(S)=S; CCN(CC)C(=
    S)S    		 DIETHYLCARBAMODITHIOIC ACID
    22093
    DCE
    CHEMBL16370
    DB03733
    ZINC000008220695    		 8 C2 H4 Cl2 InChI=1S/C2H4Cl2/c3-1-2-4
    /h1-2H2;
    WSLDOOZREJYCGB-UHFFFAOYSA-N    		 ClCCCl; C(CCl)Cl 1,2-DICHLOROETHANE;
    ETHYLENE DICHLORIDE
    22094
    DCF
    CHEMBL1580
    DB00552
    ZINC000003806262    		 14 C11 H16 N4 O4 InChI=1S/C11H16N4O4/c16-3
    -8-6(17)1-9(19-8)15-5-14-
    10-7(18)2-12-4-13-11(10)1
    5/h4-9,16-18H,1-3H2,(H,12
    ,13)/t6-,7+,8+,9+/m0/s1;
    FPVKHBSQESCIEP-JQCXWYLXSA-N    		 OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)C
    NC=Nc23; c1nc2c(n1C3CC(C(O3)CO)O)N=CNCC2
    O; n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3)CO; c
    1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)N=CN
    C[C@H]2O; OC[CH]1O[CH](C[CH]1O)n2cnc3[CH
    ](O)CNC=Nc23    		 2'-DEOXYCOFORMYCIN
    22095
    DCG
    CHEMBL477487
    DB04457    		 0 C10 H14 N5 O7 P InChI=1/C10H14N5O7P/c11-1
    0-13-8-7(9(17)14-10)12-3-
    15(8)6-1-4(16)5(22-6)2-21
    -23(18,19)20/h3-6,16H,1-2
    H2,(H2,18,19,20)(H3,11,13
    ,14,17)/t4-,5+,6+/m0/s1/f
    /h14,18-19H,11H2;
    LTFMZDNNPPEQNG-ZFTCRPPQDE    		 O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)
    (O)O; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](
    O)[C@@H](CO[P](O)(O)=O)O3; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)
    O3; c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C
    (NC2=O)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O
    3)COP(=O)(O)O)O)N=C(NC2=O)N    		 2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
    22096
    DCH    		 1 C26 H31 N3 O3 InChI=1S/C26H31N3O3/c1-2-
    31-26(30)24(19-7-9-22(10-
    8-19)32-23-11-12-29-16-23
    )14-17-3-4-18-5-6-20(25(2
    7)28)15-21(18)13-17/h3-10
    ,13,15,23-25,29H,2,11-12,
    14,16,27-28H2,1H3;
    LOYXUXZQQVEADT-UHFFFAOYSA-N    		 CCOC(=O)C(Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(c
    c3)OC4CCNC4; CCOC(=O)[C@@H](Cc1ccc2ccc(c
    c2c1)C(N)N)c3ccc(OC4CCNC4)cc3; CCOC(=O)[
    C@@H](Cc1ccc2ccc(cc2c1)C(N)N)c3ccc(cc3)O
    [C@H]4CCNC4; O=C(OCC)C(c2ccc(OC1CCNC1)cc
    2)Cc4cc3cc(ccc3cc4)C(N)N; CCOC(=O)[CH](C
    c1ccc2ccc(cc2c1)C(N)N)c3ccc(OC4CCNC4)cc3    		 3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER
    22097
    DCI
    ZINC000002041177    		 0 C5 H13 N InChI=1S/C5H13N/c1-3-5(2)
    4-6/h5H,3-4,6H2,1-2H3/t5-
    /m0/s1;
    VJROPLWGFCORRM-YFKPBYRVSA-N    		 CCC(C)CN; CC[C@H](C)CN; CC[CH](C)CN; NCC
    (C)CC    		 2-METHYL-BUTYLAMINE;
    LEUCINOL
    22098
    DCJ
    ZINC000095920600    		 1 C14 H18 N5 O5 InChI=1S/C14H17N5O5/c1-19
    (2,3-4-20)8-9-7-18(17-16-
    9)10-5-11(13(21)22)15-12(
    6-10)14(23)24/h5-7,20H,3-
    4,8H2,1-2H3,(H-,21,22,23,
    24)/p+1;
    AQWWXXIJXFAABJ-UHFFFAOYSA-O    		 C[N+](C)(CCO)Cc1cn(nn1)c2cc(nc(c2)C(O)=O
    )C(O)=O; O=C(O)c1nc(cc(c1)n2nnc(c2)C[N+]
    (CCO)(C)C)C(=O)O; C[N+](C)(CCO)Cc1cn(nn1
    )c2cc(nc(c2)C(=O)O)C(=O)O    		 N-((1-(2,6-DICARBOXYPYRIDIN-4-YL)-1H-1,2,3-TRIAZOL-4-YL)METHYL)-2-HYDROXY-N,N-DIMETHYLETHANAMINIUM;
    HYDROXYETHYLCHOLINETRIAZOLEDIPICOLINATE
    22099
    DCK
    ZINC000000154729    		 2 C7 H16 N O3 InChI=1S/C7H15NO3/c1-8(2,
    3)5-6(9)4-7(10)11/h6,9H,4
    -5H2,1-3H3/p+1/t6-/m0/s1;
    PHIQHXFUZVPYII-LURJTMIESA-O    		 C[N+](C)(C)C[C@H](CC(=O)O)O; C[N+](C)(C)
    C[CH](O)CC(O)=O; C[N+](C)(C)C[C@@H](O)CC
    (O)=O; C[N+](C)(C)CC(CC(=O)O)O; O=C(O)CC
    (O)C[N+](C)(C)C    		 (2S)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium;
    D-carnitine
    22100
    DCL
    CHEMBL1232141
    ZINC000000391149    		 5 C6 H15 N O InChI=1S/C6H15NO/c1-5(2)3
    -6(7)4-8/h5-6,8H,3-4,7H2,
    1-2H3/t6-/m0/s1;
    VPSSPAXIFBTOHY-LURJTMIESA-N    		 CC(C)C[CH](N)CO; CC(C)C[C@H](N)CO; CC(C)
    C[C@@H](CO)N; CC(C)CC(CO)N; OCC(N)CC(C)C    		 2-AMINO-4-METHYL-PENTAN-1-OL;
    LEUCINOL
    22101
    DCM
    CHEMBL374699
    DB03798
    ZINC000003861759    		 61 C9 H14 N3 O7 P InChI=1S/C9H14N3O7P/c10-7
    -1-2-12(9(14)11-7)8-3-5(1
    3)6(19-8)4-18-20(15,16)17
    /h1-2,5-6,8,13H,3-4H2,(H2
    ,10,11,14)(H2,15,16,17)/t
    5-,6+,8+/m0/s1;
    NCMVOABPESMRCP-SHYZEUOFSA-N    		 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](C
    O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1)[CH]2C
    [CH](O)[CH](CO[P](O)(O)=O)O2; C1C(C(OC1N
    2C=CC(=NC2=O)N)COP(=O)(O)O)O; O=C1N=C(N)
    C=CN1C2OC(C(O)C2)COP(=O)(O)O; C1[C@@H]([
    C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)
    O    		 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
    22102
    DCN
    CHEMBL1232142
    DB04393
    ZINC000002027016    		 4 C12 H8 Cl2 O2 InChI=1S/C12H8Cl2O2/c13-8
    -1-4-10(5-2-8)16-12-6-3-9
    (14)7-11(12)15/h1-7,15H;
    BYNQFCJOHGOKSS-UHFFFAOYSA-N    		 Clc2cc(O)c(Oc1ccc(Cl)cc1)cc2; Oc1cc(Cl)c
    cc1Oc2ccc(Cl)cc2; c1cc(ccc1Oc2ccc(cc2O)C
    l)Cl    		 DICLOSAN
    22103
    DCO
    DB04317
    ZINC000001625170    		 1 C4 H5 Cl2 O5 P InChI=1S/C4H5Cl2O5P/c5-3(
    6)2(4(7)8)1-12(9,10)11/h1
    H2,(H,7,8)(H2,9,10,11);
    IBGSKYLUHGAGLB-UHFFFAOYSA-N    		 O=C(O)\C(=C(/Cl)Cl)CP(=O)(O)O; OC(=O)C(C
    [P](O)(O)=O)=C(Cl)Cl; C(C(=C(Cl)Cl)C(=O)
    O)P(=O)(O)O    		 3,3-DICHLORO-2-PHOSPHONOMETHYL-ACRYLIC ACID
    22104
    DCP
    CHEMBL560403
    DB03258
    ZINC000008215945    		 313 C9 H16 N3 O13 P3 InChI=1S/C9H16N3O13P3/c10
    -7-1-2-12(9(14)11-7)8-3-5
    (13)6(23-8)4-22-27(18,19)
    25-28(20,21)24-26(15,16)1
    7/h1-2,5-6,8,13H,3-4H2,(H
    ,18,19)(H,20,21)(H2,10,11
    ,14)(H2,15,16,17)/t5-,6+,
    8+/m0/s1;
    RGWHQCVHVJXOKC-SHYZEUOFSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O
    )N=C(N)C=C1)CC2O; C1C(C(OC1N2C=CC(=NC2=O
    )N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; NC1=
    NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@
    ](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2; C1[
    C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@
    @](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O; NC1=
    NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(
    =O)O[P](O)(=O)O[P](O)(O)=O)O2    		 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE
    22105
    DCQ
    CHEMBL217894
    DB07640
    ZINC000002575028    		 61 C19 H30 O4 InChI=1S/C19H30O4/c1-5-6-
    7-8-9-10-11-12-13-15-14(2
    )16(20)18(22-3)19(23-4)17
    (15)21/h5-13H2,1-4H3;
    VMEGFMNVSYVVOM-UHFFFAOYSA-N    		 O=C1C(=C(C(=O)C(OC)=C1OC)C)CCCCCCCCCC; C
    CCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C; CC
    CCCCCCCCC1=C(C)C(=O)C(=C(OC)C1=O)OC    		 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;
    decylubiquinone
    22106
    DCR
    CHEMBL1173381
    ZINC000006920376    		 16 C20 H40 O2 InChI=1S/C20H40O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20(21)22
    /h2-19H2,1H3,(H,21,22);
    VKOBVWXKNCXXDE-UHFFFAOYSA-N    		 O=C(O)CCCCCCCCCCCCCCCCCCC; CCCCCCCCCCCCC
    CCCCCCC(=O)O; CCCCCCCCCCCCCCCCCCCC(O)=O    		 icosanoic acid
    22107
    DCS
    DB02038
    ZINC000002043174    		 55 C11 H16 N3 O7 P InChI=1S/C11H16N3O7P/c1-6
    -10(15)8(3-13-9-5-20-14-1
    1(9)16)7(2-12-6)4-21-22(1
    7,18)19/h2,9,13,15H,3-5H2
    ,1H3,(H,14,16)(H2,17,18,1
    9)/t9-/m1/s1;
    NNRZSZJOQKAGTO-SECBINFHSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CONC2=
    O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CONC2=
    O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2CON
    C2=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2
    CONC2=O)c1O; O=C2NOCC2NCc1c(cnc(c1O)C)CO
    P(=O)(O)O    		 D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE;
    D-PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
    22108
    DCT
    CHEMBL1201384
    ZINC000013516800    		 70 C9 H16 N3 O12 P3 InChI=1S/C9H16N3O12P3/c10
    -7-3-4-12(9(13)11-7)8-2-1
    -6(22-8)5-21-26(17,18)24-
    27(19,20)23-25(14,15)16/h
    3-4,6,8H,1-2,5H2,(H,17,18
    )(H,19,20)(H2,10,11,13)(H
    2,14,15,16)/t6-,8+/m0/s1;
    ARLKCWCREKRROD-POYBYMJQSA-N    		 C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2
    C=CC(=NC2=O)N; C1C[C@@H](O[C@@H]1CO[P@](
    =O)(O)O[P@](=O)(O)OP(=O)(O)O)N2C=CC(=NC2
    =O)N; NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P]
    (O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2; NC1=N
    C(=O)N(C=C1)[C@H]2CC[C@@H](CO[P@@](O)(=O
    )O[P@@](O)(=O)O[P](O)(O)=O)O2    		 2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE
    22109
    DCU
    ZINC000015607914    		 2 C32 H44 N4 InChI=1S/C32H43N4/c1-36(2
    ,3)22-14-9-7-5-4-6-8-13-2
    1-35-31-24-27(34)18-20-29
    (31)28-19-17-26(33)23-30(
    28)32(35)25-15-11-10-12-1
    6-25/h10-12,15-20,23-24,3
    4H,4-9,13-14,21-22,33H2,1
    -3H3/q+1/p+1;
    VMVDKYYLBXQMAD-UHFFFAOYSA-O    		 C[N+](C)(C)CCCCCCCCCC[n+]1c2cc(N)ccc2c3c
    cc(N)cc3c1c4ccccc4; C[N+](C)(C)CCCCCCCCC
    C[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N;
    c4c3c1ccc(cc1c(c2ccccc2)[n+](c3cc(N)c4)C
    CCCCCCCCC[N+](C)(C)C)N    		 3,8-DIAMINO-5,10'-(TRIMETHYLAMMONIUM)DECYL-6-PHENYL PHENANTHRIDINIUM;
    DECIDIUM
    22110
    DCV
    CHEMBL1651836
    ZINC000028572274    		 2 C11 H14 Cl2 N O5 P InChI=1S/C11H14Cl2NO5P/c1
    -7(15)14(16)5-4-11(20(17,
    18)19)8-2-3-9(12)10(13)6-
    8/h2-3,6,11,16H,4-5H2,1H3
    ,(H2,17,18,19)/t11-/m1/s1;
    ABGCTQYLJZGMBM-LLVKDONJSA-N    		 CC(=O)N(CCC(c1ccc(c(c1)Cl)Cl)P(=O)(O)O)O
    ; CC(=O)N(CC[C@H](c1ccc(c(c1)Cl)Cl)P(=O)
    (O)O)O; Clc1ccc(cc1Cl)C(CCN(O)C(=O)C)P(=
    O)(O)O; CC(=O)N(O)CC[CH](c1ccc(Cl)c(Cl)c
    1)[P](O)(O)=O; CC(=O)N(O)CC[C@H](c1ccc(C
    l)c(Cl)c1)[P](O)(O)=O    		 [(1R)-3-[acetyl(hydroxy)amino]-1-(3,4-dichlorophenyl)propyl]phosphonic acid
    22111
    DCW
    CHEMBL1458
    ZINC000000157375    		 35 C13 H24 N2 O InChI=1S/C13H24N2O/c16-13
    (14-11-7-3-1-4-8-11)15-12
    -9-5-2-6-10-12/h11-12H,1-
    10H2,(H2,14,15,16);
    ADFXKUOMJKEIND-UHFFFAOYSA-N    		 C1CCC(CC1)NC(=O)NC2CCCCC2; O=C(NC1CCCCC1
    )NC2CCCCC2    		 DICYCLOHEXYLUREA
    22112
    DCX
    DB07641
    ZINC000003130911    		 3 C12 H27 O P InChI=1S/C12H27OP/c1-4-5-
    6-7-8-9-10-11-12-14(2,3)1
    3/h4-12H2,1-3H3;
    GSVLCKASFMVUSW-UHFFFAOYSA-N    		 CCCCCCCCCCP(=O)(C)C; O=P(CCCCCCCCCC)(C)C
    ; CCCCCCCCCC[P](C)(C)=O    		 DECYL(DIMETHYL)PHOSPHINE OXIDE;
    DIMETHYLDECYLPHOSPHINE OXIDE
    22113
    DCY
    CHEMBL171281
    DB03201
    ZINC000000895347    		 3 C3 H7 N O2 S InChI=1S/C3H7NO2S/c4-2(1-
    7)3(5)6/h2,7H,1,4H2,(H,5,
    6)/t2-/m1/s1;
    XUJNEKJLAYXESH-UWTATZPHSA-N    		 N[CH](CS)C(O)=O; O=C(O)C(N)CS; C(C(C(=O)
    O)N)S; C([C@H](C(=O)O)N)S; N[C@H](CS)C(O
    )=O    		 D-CYSTEINE
    22114
    DCZ
    CHEMBL66115
    DB02594
    ZINC000018286013    		 32 C9 H13 N3 O4 InChI=1S/C9H13N3O4/c10-7-
    1-2-12(9(15)11-7)8-3-5(14
    )6(4-13)16-8/h1-2,5-6,8,1
    3-14H,3-4H2,(H2,10,11,15)
    /t5-,6+,8+/m0/s1;
    CKTSBUTUHBMZGZ-SHYZEUOFSA-N    		 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO)O2
    ; NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H]
    (CO)O2; C1C(C(OC1N2C=CC(=NC2=O)N)CO)O; C
    1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)
    O; O=C1N=C(N)C=CN1C2OC(C(O)C2)CO    		 2'-DEOXYCYTIDINE
    22115
    DD0    		 1 C14 H18 F2 N4 O3 InChI=1S/C14H18F2N4O3/c1-
    23-11-9-7(18-13(17)19-11)
    6-20(12(9)22)10-8(21)4-2-
    3-5-14(10,15)16/h8,10,21H
    ,2-6H2,1H3,(H2,17,18,19)/
    t8-,10-/m0/s1;
    VWSRMVWRUFUXMB-WPRPVWTQSA-N    		 COc1nc(N)nc2CN([CH]3[CH](O)CCCCC3(F)F)C(
    =O)c12; COc1c2c(nc(n1)N)CN(C2=O)[C@H]3[C
    @H](CCCCC3(F)F)O; COc1c2c(nc(n1)N)CN(C2=
    O)C3C(CCCCC3(F)F)O; COc1nc(N)nc2CN([C@H]
    3[C@@H](O)CCCCC3(F)F)C(=O)c12    		 2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl-cycloheptyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one
    22116
    DD1
    CHEMBL251429
    DB07642
    ZINC000028971675    		 1 C21 H24 F N5 O InChI=1S/C21H24FN5O/c22-1
    6-5-2-1-4-15(16)12-27-10-
    8-14(9-11-27)13-28-18-7-3
    -6-17-19(18)20(23)26-21(2
    4)25-17/h1-7,14H,8-13H2,(
    H4,23,24,25,26);
    GYKIQIOWVKCVBP-UHFFFAOYSA-N    		 Fc1c(cccc1)CN2CCC(CC2)COc4c3c(nc(nc3ccc4
    )N)N; c1ccc(c(c1)CN2CCC(CC2)COc3cccc4c3c
    (nc(n4)N)N)F; Nc1nc(N)c2c(OCC3CCN(CC3)Cc
    4ccccc4F)cccc2n1    		 5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
    22117
    DD2
    CHEMBL1232147
    DB07643
    ZINC000053683120    		 1 C21 H23 Cl2 N5 O InChI=1S/C21H23Cl2N5O/c22
    -15-4-1-3-14(19(15)23)11-
    28-9-7-13(8-10-28)12-29-1
    7-6-2-5-16-18(17)20(24)27
    -21(25)26-16/h1-6,13H,7-1
    2H2,(H4,24,25,26,27);
    XVLUVRFYGVJKGJ-UHFFFAOYSA-N    		 Clc1c(Cl)c(ccc1)CN2CCC(CC2)COc4c3c(nc(nc
    3ccc4)N)N; Nc1nc(N)c2c(OCC3CCN(CC3)Cc4cc
    cc(Cl)c4Cl)cccc2n1; c1cc(c(c(c1)Cl)Cl)CN
    2CCC(CC2)COc3cccc4c3c(nc(n4)N)N    		 5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
    22118
    DD3
    CHEMBL253976
    DB07644
    ZINC000028971518    		 2 C16 H15 Cl N4 O InChI=1S/C16H15ClN4O/c1-9
    (10-4-2-5-11(17)8-10)22-1
    3-7-3-6-12-14(13)15(18)21
    -16(19)20-12/h2-9H,1H3,(H
    4,18,19,20,21)/t9-/m0/s1;
    IDHINEMSCUFEIP-VIFPVBQESA-N    		 C[C@@H](c1cccc(c1)Cl)Oc2cccc3c2c(nc(n3)N
    )N; C[CH](Oc1cccc2nc(N)nc(N)c12)c3cccc(C
    l)c3; C[C@H](Oc1cccc2nc(N)nc(N)c12)c3ccc
    c(Cl)c3; Clc1cccc(c1)C(Oc3c2c(nc(nc2N)N)
    ccc3)C; CC(c1cccc(c1)Cl)Oc2cccc3c2c(nc(n
    3)N)N    		 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine
    22119
    DD4    		 1 C13 H14 F N3 O2 InChI=1S/C13H14FN3O2/c1-7
    -2-3-8(4-10(7)14)12-16-13
    (19-17-12)11-5-9(18)6-15-
    11/h2-4,9,11,15,18H,5-6H2
    ,1H3/t9-,11-/m1/s1;
    UGTHZDBHYCLBLY-MWLCHTKSSA-N    		 Cc1ccc(cc1F)c2nc(on2)[C@H]3C[C@H](CN3)O;
    Cc1ccc(cc1F)c2noc(n2)[CH]3C[CH](O)CN3;
    c1(cc(F)c(C)cc1)c2noc(n2)C3NCC(C3)O; Cc1
    ccc(cc1F)c2nc(on2)C3CC(CN3)O; Cc1ccc(cc1
    F)c2noc(n2)[C@H]3C[C@@H](O)CN3    		 (3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
    22120
    DD5
    CHEMBL5286787    		 1 C22 H29 F2 N3 O4 InChI=1S/C22H29F2N3O4/c23
    -22(24)31-20-6-5-16(13-21
    (20)30-18-3-1-2-4-18)19-7
    -8-27(25-19)15-17(28)14-2
    6-9-11-29-12-10-26/h5-8,1
    3,17-18,22,28H,1-4,9-12,1
    4-15H2/t17-/m1/s1;
    FRVKKFLTBQINJK-QGZVFWFLSA-N    		 O[CH](CN1CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c
    (OC4CCCC4)c3; c1cc(c(cc1c2ccn(n2)C[C@@H]
    (CN3CCOCC3)O)OC4CCCC4)OC(F)F; O[C@H](CN1
    CCOCC1)Cn2ccc(n2)c3ccc(OC(F)F)c(OC4CCCC4
    )c3; c1cc(c(cc1c2ccn(n2)CC(CN3CCOCC3)O)O
    C4CCCC4)OC(F)F    		 (2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
    22121
    DD6    		 663 C40 H54 O3 InChI=1S/C40H54O3/c1-29(1
    7-13-19-31(3)21-22-36-33(
    5)25-34(41)26-37(36,6)7)1
    5-11-12-16-30(2)18-14-20-
    32(4)23-24-40-38(8,9)27-3
    5(42)28-39(40,10)43-40/h1
    1-20,23-24,34-35,41-42H,2
    5-28H2,1-10H3/b12-11+,17-
    13+,18-14+,24-23-,29-15+,
    30-16+,31-19+,32-20+/t34-
    ,35+,39-,40+/m1/s1;
    OGHZCSINIMWCSB-WMTIXGNLSA-N    		 CC([C@H]=C[C@H]=C(C#CC=1C(C)(C)CC(CC=1C)
    O)C)=[C@H]C=[C@H]\C=C(/C)\C=C\C=C(/C)\C=
    C/C32OC2(CC(CC3(C)C)O)C; CC1=C(C(CC(C1)O
    )(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=
    CC23C(CC(CC2(O3)C)O)(C)C)C)C; CC1=C(C#CC
    (\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\
    C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(
    C)(C)C[C@H](O)C1; CC1=C(C(C[C@@H](C1)O)(
    C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=
    C(\C)/C=C\[C@]23[C@](O2)(C[C@H](CC3(C)C)
    O)C)/C)/C; CC1=C(C#CC(C)=CC=CC(C)=CC=CC=
    C(C)C=CC=C(C)C=C[C]23O[C]2(C)C[CH](O)CC3
    (C)C)C(C)(C)C[CH](O)C1    		 (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol;
    Diadinoxanthin
    22122
    DD7
    ZINC000012483301    		 1 C19 H21 N O3 S InChI=1S/C19H21NO3S/c21-1
    7-16(20-11-13-7-3-1-4-8-1
    3)15-12-22-19(23-15)18(17
    )24-14-9-5-2-6-10-14/h1-1
    0,15-21H,11-12H2/t15-,16-
    ,17+,18-,19-/m1/s1;
    PZKNEARJFSZCKB-UJWQCDCRSA-N    		 c1ccc(cc1)CNC2C3COC(O3)C(C2O)Sc4ccccc4;
    O[C@H]1[C@H](NCc2ccccc2)[C@H]3CO[C@H](O3
    )[C@@H]1Sc4ccccc4; c1ccccc1CNC3C2OC(OC2)
    C(C3O)Sc4ccccc4; O[CH]1[CH](NCc2ccccc2)[
    CH]3CO[CH](O3)[CH]1Sc4ccccc4; c1ccc(cc1)
    CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O
    )Sc4ccccc4    		 (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
    22123
    DD8
    CHEMBL4169828    		 2 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c1-24
    -19-13-23-18-5-4-14(15-3-
    2-8-22-12-15)11-17(18)20(
    19)25(21(24)26)16-6-9-27-
    10-7-16/h2-5,8,11-13,16H,
    6-7,9-10H2,1H3;
    QPTLAOOZWOLYLB-UHFFFAOYSA-N    		 CN1c2cnc3ccc(cc3c2N(C1=O)C4CCOCC4)c5cccn
    c5; CN1C(=O)N(C2CCOCC2)c3c1cnc4ccc(cc34)
    c5cccnc5    		 3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one
    22124
    DD9
    CHEMBL335900
    ZINC000001698517    		 0 C9 H20 InChI=1S/C9H20/c1-3-5-7-9
    -8-6-4-2/h3-9H2,1-2H3;
    BKIMMITUMNQMOS-UHFFFAOYSA-N    		 CCCCCCCCC nonane
    22125
    DDA
    CHEMBL454489
    ZINC000004831363    		 0 C6 H12 O4 InChI=1S/C6H12O4/c1-3-6(9
    )4(7)2-5(8)10-3/h3-9H,2H2
    ,1H3/t3-,4-,5-,6-/m1/s1;
    FDWRIIDFYSUTDP-KVTDHHQDSA-N    		 OC1C(OC(O)CC1O)C; C[C@@H]1[C@H]([C@@H](C
    [C@@H](O1)O)O)O; C[CH]1O[CH](O)C[CH](O)[
    CH]1O; CC1C(C(CC(O1)O)O)O; C[C@H]1O[C@@H
    ](O)C[C@@H](O)[C@@H]1O    		 beta-D-Olivopyranose;
    beta-D-Olivose;
    2,6-dideoxy-beta-D-arabino-hexopyranose;
    2,6-dideoxy-beta-D-glucopyranose;
    2,6-dideoxy-beta-D-mannopyranose;
    2-deoxy-beta-D-quinovopyranose;
    2-deoxy-beta-D-rhamnoopyranose;
    D-Olivose;
    Olivose;
    2,6-DIDEOXY-BETA-D-GLUCOSE;
    2,6-DIDEOXY-BETA-D-MANNOSE
    22126
    DDB    		 0 C7 H14 O4 InChI=1/C7H14O4/c1-4-6(9)
    7(2,10)3-5(8)11-4/h4-6,8-
    10H,3H2,1-2H3/t4-,5-,6-,7
    +/m1/s1;
    YQLFLCVNXSPEKQ-GBNDHIKLBG    		 CC1C(C(CC(O1)O)(C)O)O; C[C@H]1O[C@@H](O)
    C[C@](C)(O)[C@@H]1O; C[C@@H]1[C@H]([C@@]
    (C[C@@H](O1)O)(C)O)O; OC1(C)C(O)C(OC(O)C
    1)C; C[CH]1O[CH](O)C[C](C)(O)[CH]1O    		 3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRANOSE;
    3-O-METHYL-2,6-DIDEOXY-BETA-D-ALTROPYRANOSE
    22127
    DDC
    CHEMBL402744
    DB04274
    ZINC000000057920    		 1 C15 H12 O3 InChI=1S/C15H12O3/c16-11-
    6-7-12-13(17)9-14(18-15(1
    2)8-11)10-4-2-1-3-5-10/h1
    -8,14,16H,9H2/t14-/m0/s1;
    SWAJPHCXKPCPQZ-AWEZNQCLSA-N    		 Oc1ccc2C(=O)C[C@H](Oc2c1)c3ccccc3; c1ccc
    (cc1)C2CC(=O)c3ccc(cc3O2)O; Oc1ccc2C(=O)
    C[CH](Oc2c1)c3ccccc3; c1ccc(cc1)[C@@H]2C
    C(=O)c3ccc(cc3O2)O; O=C2c3c(OC(c1ccccc1)
    C2)cc(O)cc3    		 7-HYDROXY-2-PHENYL-CHROMAN-4-ONE;
    5,4'-DIDEOXYFLAVANONE
    22128
    DDD
    ZINC000016052367    		 1 C12 H17 N3 O6 S InChI=1S/C12H17N3O6S/c16-
    9-2-1-7(12(20)21)14-5-15(
    9)8(4-22-6-14)11(19)13-3-
    10(17)18/h7-8H,1-6H2,(H,1
    3,19)(H,17,18)(H,20,21)/t
    7-,8-/m0/s1;
    FNEMNSFAPZMNDP-YUMQZZPRSA-N    		 C1CC(=O)N2C[N@]([C@@H]1C(=O)O)CSC[C@H]2C
    (=O)NCC(=O)O; OC(=O)CNC(=O)[CH]1CSCN2CN1
    C(=O)CC[CH]2C(O)=O; O=C(O)CNC(=O)C2N1C(=
    O)CCC(N(C1)CSC2)C(=O)O; OC(=O)CNC(=O)[C@
    @H]1CSCN2CN1C(=O)CC[C@H]2C(O)=O; C1CC(=O
    )N2CN(C1C(=O)O)CSCC2C(=O)NCC(=O)O    		 (5R,10S)-5-{[(CARBOXYMETHYL)AMINO]CARBONYL}-7-OXO-3-THIA-1,6-DIAZABICYCLO[4.4.1]UNDECANE-10-CARBOXYLIC ACID
    22129
    DDE    		 0 C13 H24 N5 O3 InChI=1S/C13H23N5O3/c1-18
    (2,3)10(12(15)19)4-5-11-1
    6-7-8(17-11)6-9(14)13(20)
    21/h7,9-10H,4-6,14H2,1-3H
    3,(H3-,15,16,17,19,20,21)
    /p+1/t9-,10+/m0/s1;
    FOOBQHKMWYGHCE-VHSXEESVSA-O    		 C[N+](C)(C)C(CCc1[nH]cc(n1)CC(C(=O)O)N)C
    (=O)N; C[N+](C)(C)[CH](CCc1[nH]cc(C[CH](
    N)C(O)=O)n1)C(N)=O; O=C(O)C(N)Cc1nc(nc1)
    CCC(C(=O)N)[N+](C)(C)C; C[N+](C)(C)[C@H]
    (CCc1[nH]cc(n1)C[C@@H](C(=O)O)N)C(=O)N;
    C[N+](C)(C)[C@H](CCc1[nH]cc(C[C@H](N)C(O
    )=O)n1)C(N)=O    		 {3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CARBAMOYL-PROPYL}-TRIMETHYL-AMMONIUM;
    DIPHTHAMIDE;
    2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO)PROPYL)HISTIDINE
    22130
    DDF
    CHEMBL34412
    DB12769
    ZINC000008577213    		 10 C21 H25 N5 O6 InChI=1S/C21H25N5O6/c22-2
    1-25-17-14(19(30)26-21)9-
    12(10-23-17)2-1-11-3-5-13
    (6-4-11)18(29)24-15(20(31
    )32)7-8-16(27)28/h3-6,12,
    15H,1-2,7-10H2,(H,24,29)(
    H,27,28)(H,31,32)(H4,22,2
    3,25,26,30)/t12-,15+/m1/s
    1;
    ZUQBAQVRAURMCL-DOMZBBRYSA-N    		 c1cc(ccc1CCC2CC3=C(NC2)NC(=NC3=O)N)C(=O)
    NC(CCC(=O)O)C(=O)O; NC1=NC(=O)C2=C(NC[C@
    H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O
    )=O)C2)N1; O=C(O)C(NC(=O)c1ccc(cc1)CCC3C
    NC=2NC(=NC(=O)C=2C3)N)CCC(=O)O; NC1=NC(=
    O)C2=C(NC[CH](CCc3ccc(cc3)C(=O)N[CH](CCC
    (O)=O)C(O)=O)C2)N1; c1cc(ccc1CC[C@@H]2CC
    3=C(NC2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)
    O)C(=O)O    		 5,10-DIDEAZATETRAHYDROFOLIC ACID
    22131
    DDG    		 0 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    10-13-8-7(9(16)14-10)12-4
    -15(8)6-2-1-5(21-6)3-20-2
    2(17,18)19/h4-6H,1-3H2,(H
    2,17,18,19)(H3,11,13,14,1
    6)/t5-,6+/m0/s1;
    SDMRBYKCQICSIT-NTSWFWBYSA-N    		 O=C1c2ncn(c2N=C(N)N1)C3OC(CC3)COP(=O)(O)
    O; c1nc2c(n1C3CCC(O3)COP(=O)(O)O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3CC[CH](C
    O[P](O)(O)=O)O3; c1nc2c(n1[C@H]3CC[C@H](
    O3)COP(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(cnc
    2C(=O)N1)[C@H]3CC[C@@H](CO[P](O)(O)=O)O3    		 2',3'-DIDEOXY-GUANOSINE-5'-MONOPHOSPHATE
    22132
    DDH    		 1 C34 H32 Fe N4 O6 InChI=1S/C34H34N4O6.Fe/c1
    -15-21(7-9-31(41)42)27-14
    -28-22(8-10-32(43)44)16(2
    )24(36-28)12-29-34(20(6)4
    0)18(4)26(38-29)13-30-33(
    19(5)39)17(3)25(37-30)11-
    23(15)35-27;/h11-14H,5,7-
    10H2,1-4,6H3,(H5,35,36,37
    ,38,39,40,41,42,43,44);/q
    ;+2/p-2/b23-11-,24-12-,25
    -11-,26-13-,27-14-,28-14-
    ,29-12-,30-13-;;
    OWIWZAJUMZLTLI-IDTMDVKXSA-L    		 CC(=O)c1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=
    C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)CCC(O)=
    O)C(=C3C(O)=C)C; Cc1c2n3c(c1C(=O)C)C=C4C
    (=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C
    8C)CCC(=O)O)C(=C(C7=C2)C(=C)O)C)CCC(=O)O
    )C; CC(=O)c1c(C)c2C=C3N=C(C=C4[N@@]5[Fe]
    n2c1C=C6N=C(C=C5C(=C4C)CCC(O)=O)C(=C6C)C
    CC(O)=O)C(=C3C(O)=C)C    		 [7,12-DEACETYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2-)-N21,N22,N23,N24]-IRON;
    DIACETYLDEUTEROHEME
    22133
    DDI
    ZINC000058632445    		 0 C31 H31 N O7 InChI=1S/C31H31NO7/c32-26
    -29(37)28(36)22(14-33)38-
    30(26)39-24-13-20-25(31(2
    4)21-8-4-3-5-15(21)9-10-2
    3(31)34)18-11-16-6-1-2-7-
    17(16)12-19(18)27(20)35/h
    1-8,11-12,20,22,24-26,28-
    30,33,36-37H,9-10,13-14,3
    2H2/t20-,22+,24-,25-,26+,
    28+,29+,30-,31-/m0/s1;
    QJIOPAVNMIETIF-DERWUGRYSA-N    		 c1ccc2cc3c(cc2c1)[C@H]4[C@@H](C3=O)C[C@@
    H]([C@@]45c6ccccc6CCC5=O)O[C@H]7[C@@H]([
    C@H]([C@@H]([C@H](O7)CO)O)O)N; O=C6c2cc1
    ccccc1cc2C7C4(c3ccccc3CCC4=O)C(OC5OC(C(O
    )C(O)C5N)CO)CC67; N[CH]1[CH](O)[CH](O)[C
    H](CO)O[CH]1O[CH]2C[CH]3[CH](c4cc5ccccc5
    cc4C3=O)[C]26C(=O)CCc7ccccc67; N[C@@H]1[
    C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2
    C[C@H]3[C@H](c4cc5ccccc5cc4C3=O)[C@@]26C
    (=O)CCc7ccccc67; c1ccc2cc3c(cc2c1)C4C(C3
    =O)CC(C45c6ccccc6CCC5=O)OC7C(C(C(C(O7)CO
    )O)O)N    		 SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]NAPHTHALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-GULOPYRANOSYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,3'AS,10'AR)-(9CI)
    22134
    DDJ
    CHEMBL398363
    ZINC000000056395    		 2 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c1-17
    -13-7-9(3-5-11(13)15)10-4
    -6-12(16)14(8-10)18-2/h3-
    8H,15-16H2,1-2H3;
    JRBJSXQPQWSCCF-UHFFFAOYSA-N    		 O(c1cc(ccc1N)c2ccc(N)c(OC)c2)C; COc1cc(c
    cc1N)c2ccc(c(c2)OC)N; COc1cc(ccc1N)c2ccc
    (N)c(OC)c2    		 3,3'-dimethoxybiphenyl-4,4'-diamine;
    o-Dianisidine
    22135
    DDK    		 1 C8 H17 N O2 Se InChI=1S/C8H17NO2Se/c9-5-
    3-1-2-4-7(6-12)8(10)11/h7
    ,12H,1-6,9H2,(H,10,11)/t7
    -/m0/s1;
    PKYDFIWWGOFUJY-ZETCQYMHSA-N    		 NCCCCC[CH](C[SeH])C(O)=O; C(CCC(C[SeH])C
    (=O)O)CCN; C(CC[C@@H](C[SeH])C(=O)O)CCN;
    O=C(O)C(CCCCCN)C[SeH]; NCCCCC[C@@H](C[S
    eH])C(O)=O    		 (2R)-7-amino-2-(selanylmethyl)heptanoic acid
    22136
    DDL
    ZINC000004831362    		 0 C6 H12 O4 InChI=1S/C6H12O4/c1-3-6(9
    )4(7)2-5(8)10-3/h3-9H,2H2
    ,1H3/t3-,4-,5-,6+/m1/s1;
    FDWRIIDFYSUTDP-KAZBKCHUSA-N    		 C[C@H]1O[C@@H](O)C[C@@H](O)[C@H]1O; OC1C
    (OC(O)CC1O)C; C[CH]1O[CH](O)C[CH](O)[CH]
    1O; CC1C(C(CC(O1)O)O)O; C[C@@H]1[C@@H]([
    C@@H](C[C@@H](O1)O)O)O    		 2,6-dideoxy-beta-D-galactopyranose;
    2,6-DIDEOXY-BETA-D-GALACTOSE;
    2,6-DIDEOXY-BETA-D-TALOSE;
    2,6-dideoxy-beta-D-lyxo-hexopyranose;
    2-deoxy-beta-D-fucopyranose;
    2,6-dideoxy-D-galactose;
    2,6-dideoxy-galactose
    22137
    DDM
    CHEMBL84844
    DB03955    		 0 C6 H13 N O4 InChI=1/C6H13NO4/c8-2-3-5
    (10)6(11)4(9)1-7-3/h3-11H
    ,1-2H2/t3-,4-,5-,6-/m1/s1;
    LXBIFEVIBLOUGU-KVTDHHQDBN    		 C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O;
    OC1C(NCC(O)C1O)CO; C1C(C(C(C(N1)CO)O)O)O
    ; OC[CH]1NC[CH](O)[CH](O)[CH]1O; OC[C@H]
    1NC[C@@H](O)[C@@H](O)[C@@H]1O    		 2-HYDROXYMETHYL-PIPERIDINE-3,4,5-TRIOL;
    1,5-DIDEOXY-1,5-IMINO-D-MANNITOL
    22138
    DDN
    DB04280
    ZINC000005850864    		 4 C9 H15 N2 O8 P InChI=1S/C9H15N2O8P/c12-5
    -3-8(11-2-1-7(13)10-9(11)
    14)19-6(5)4-18-20(15,16)1
    7/h1-2,5-8,12-13H,3-4H2,(
    H,10,14)(H2,15,16,17)/t5-
    ,6+,7+,8+/m0/s1;
    ILSIYJVILUIVPM-LXGUWJNJSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C[CH
    ](O)NC2=O; O[C@H]1C[C@@H](O[C@@H]1CO[P](
    O)(O)=O)N2C=C[C@@H](O)NC2=O; O=C1NC(O)C=
    CN1C2OC(C(O)C2)COP(=O)(O)O; C1C(C(OC1N2C
    =CC(NC2=O)O)COP(=O)(O)O)O; C1[C@@H]([C@H
    ](O[C@H]1N2C=C[C@H](NC2=O)O)COP(=O)(O)O)
    O    		 3,4-DIHYDRO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE;
    ((2R,3S,5R)-3-HYDROXY-5-(4-HYDROXY-2-OXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
    22139
    DDO
    DB02233
    ZINC000002035148    		 4 C6 H13 N O3 InChI=1S/C6H13NO3/c7-5(6(
    9)10)3-1-2-4-8/h5,8H,1-4,
    7H2,(H,9,10)/t5-/m1/s1;
    OLUWXTFAPJJWPL-RXMQYKEDSA-N    		 N[CH](CCCCO)C(O)=O; O=C(O)C(N)CCCCO; C(C
    CO)CC(C(=O)O)N; C(CCO)C[C@H](C(=O)O)N; N
    [C@H](CCCCO)C(O)=O    		 6-HYDROXY-D-NORLEUCINE
    22140
    DDP
    CHEMBL175083
    DB02037
    ZINC000018156496    		 1 C4 H6 N4 O2 InChI=1S/C4H6N4O2/c5-1-2(
    9)7-4(6)8-3(1)10/h5H2,(H4
    ,6,7,8,9,10);
    HWSJQFCTYLBBOF-UHFFFAOYSA-N    		 c1(c(nc(nc1O)N)O)N; Oc1nc(nc(O)c1N)N; Nc
    1nc(O)c(N)c(O)n1    		 2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE
    22141
    DDQ
    CHEMBL1232157
    DB02613
    ZINC000001849937    		 0 C12 H27 N O InChI=1S/C12H27NO/c1-4-5-
    6-7-8-9-10-11-12-13(2,3)1
    4/h4-12H2,1-3H3;
    ZRKZFNZPJKEWPC-UHFFFAOYSA-N    		 CCCCCCCCCC[N+](C)(C)[O-]; [O-][N+](CCCCC
    CCCCC)(C)C    		 DECYLAMINE-N,N-DIMETHYL-N-OXIDE
    22142
    DDR
    ZINC000008218299    		 0 C23 H44 O5 InChI=1S/C23H44O5/c1-3-5-
    7-9-11-13-15-17-22(25)27-
    20-21(19-24)28-23(26)18-1
    6-14-12-10-8-6-4-2/h21,24
    H,3-20H2,1-2H3/t21-/m0/s1;
    GNSDEDOVXZDMKM-NRFANRHFSA-N    		 O=C(OC(COC(=O)CCCCCCCCC)CO)CCCCCCCCC; CC
    CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC; CCCC
    CCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCC; CCC
    CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC    		 (2S)-3-hydroxypropane-1,2-diyl didecanoate;
    1,2-DIDECANOYL-SN-GLYCEROL
    22143
    DDS
    CHEMBL1383
    DB02189
    ZINC000012501706    		 22 C10 H16 N5 O11 P3 InChI=1S/C10H16N5O11P3/c1
    1-9-8-10(13-4-12-9)15(5-1
    4-8)7-2-1-6(24-7)3-23-28(
    19,20)26-29(21,22)25-27(1
    6,17)18/h4-7H,1-3H2,(H,19
    ,20)(H,21,22)(H2,11,12,13
    )(H2,16,17,18)/t6-,7+/m0/
    s1;
    OAKPWEUQDVLTCN-NKWVEPMBSA-N    		 Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CO[P](O)(
    =O)O[P](O)(=O)O[P](O)(O)=O)O3; Nc1ncnc2n
    (cnc12)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)[C@
    H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)
    OP(=O)(O)O)N; c1nc(c2c(n1)n(cn2)C3CCC(O3
    )COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N    		 2',3'-dideoxyadenosine triphosphate
    22144
    DDT
    CHEMBL176072
    DB03157
    ZINC000024640039    		 2 C33 H33 N3 O7 S2 InChI=1S/C33H33N3O7S2/c1-
    35(2)29-13-5-11-26-24(29)
    9-7-15-31(26)44(39,40)34-
    28(33(37)38)21-22-17-19-2
    3(20-18-22)43-45(41,42)32
    -16-8-10-25-27(32)12-6-14
    -30(25)36(3)4/h5-20,28,34
    H,21H2,1-4H3,(H,37,38)/t2
    8-/m0/s1;
    LUBOPDUYHWABFG-NDEPHWFRSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc3c
    cc(cc3)OS(=O)(=O)c4cccc5c4cccc5N(C)C)C(=
    O)O; CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@
    H](Cc3ccc(O[S](=O)(=O)c4cccc5c(cccc45)N(
    C)C)cc3)C(O)=O; O=S(=O)(Oc1ccc(cc1)CC(C(
    =O)O)NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)c5c
    4cccc(N(C)C)c4ccc5; CN(C)c1cccc2c1cccc2[
    S](=O)(=O)N[CH](Cc3ccc(O[S](=O)(=O)c4ccc
    c5c(cccc45)N(C)C)cc3)C(O)=O; CN(C)c1cccc
    2c1cccc2S(=O)(=O)NC(Cc3ccc(cc3)OS(=O)(=O
    )c4cccc5c4cccc5N(C)C)C(=O)O    		 N,O-DIDANSYL-L-TYROSINE
    22145
    DDU
    DB03274
    ZINC000003870698    		 3 C9 H12 N2 O4 InChI=1S/C9H12N2O4/c1-5-6
    (12)4-8(15-5)11-3-2-7(13)
    10-9(11)14/h2-3,5-6,8,12H
    ,4H2,1H3,(H,10,13,14)/t5-
    ,6+,8-/m1/s1;
    FDCFKLBIAIKUKB-GKROBHDKSA-N    		 C[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O
    )O; C[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=O)NC
    2=O; C[CH]1O[CH](C[CH]1O)N2C=CC(=O)NC2=O
    ; CC1C(CC(O1)N2C=CC(=O)NC2=O)O; O=C1NC(=
    O)N(C=C1)C2OC(C(O)C2)C    		 2'-5'DIDEOXYURIDINE
    22146
    DDV    		 1 C16 H21 N O3 S InChI=1S/C16H21NO3S/c18-1
    4-13(17-8-10-6-7-10)12-9-
    19-16(20-12)15(14)21-11-4
    -2-1-3-5-11/h1-5,10,12-18
    H,6-9H2/t12-,13-,14+,15-,
    16-/m1/s1;
    RHZAVNISDMVYNF-IBEHDNSVSA-N    		 O[C@H]1[C@H](NCC2CC2)[C@H]3CO[C@H](O3)[C
    @@H]1Sc4ccccc4; c1ccccc1SC2C4OC(C(C2O)NC
    C3CC3)CO4; c1ccc(cc1)SC2C(C(C3COC2O3)NCC
    4CC4)O; c1ccc(cc1)S[C@@H]2[C@H]([C@@H]([
    C@H]3CO[C@@H]2O3)NCC4CC4)O; O[CH]1[CH](N
    CC2CC2)[CH]3CO[CH](O3)[CH]1Sc4ccccc4    		 (1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
    22147
    DDW
    ZINC000095552516    		 1 C8 H17 N O2 S InChI=1S/C8H17NO2S/c9-5-3
    -1-2-4-7(6-12)8(10)11/h7,
    12H,1-6,9H2,(H,10,11)/t7-
    /m0/s1;
    OWVFNXQLXNWAHW-ZETCQYMHSA-N    		 C(CC[C@@H](CS)C(=O)O)CCN; O=C(O)C(CCCCCN
    )CS; NCCCCC[CH](CS)C(O)=O; NCCCCC[C@@H](
    CS)C(O)=O; C(CCC(CS)C(=O)O)CCN    		 (2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
    22148
    DDX
    ZINC000058631944    		 0 C5 H9 O6 P InChI=1S/C5H9O6P/c6-5-2-1
    -4(11-5)3-10-12(7,8)9/h1-
    2,4-6H,3H2,(H2,7,8,9)/t4-
    ,5-/m0/s1;
    BSKKIMXBXBXIKI-WHFBIAKZSA-N    		 O=P(OCC1OC(O)C=C1)(O)O; O[C@H]1O[C@H](CO
    [P](O)(O)=O)C=C1; C1=CC(OC1COP(=O)(O)O)O
    ; O[CH]1O[CH](CO[P](O)(O)=O)C=C1; C1=C[C
    @H](O[C@@H]1COP(=O)(O)O)O    		 2',3'-DEHYDRO-2',3'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
    22149
    DDY
    CHEMBL1232161
    ZINC000032304118    		 4 C9 H15 N3 O9 P2 InChI=1S/C9H15N3O9P2/c10-
    7-3-4-12(9(13)11-7)8-2-1-
    6(20-8)5-19-23(17,18)21-2
    2(14,15)16/h3-4,6,8H,1-2,
    5H2,(H,17,18)(H2,10,11,13
    )(H2,14,15,16)/t6-,8+/m0/
    s1;
    FVSQWXITYSICAK-POYBYMJQSA-N    		 C1C[C@@H](O[C@@H]1CO[P@@](=O)(O)OP(=O)(O
    )O)N2C=CC(=NC2=O)N; NC1=NC(=O)N(C=C1)[CH
    ]2CC[CH](CO[P](O)(=O)O[P](O)(O)=O)O2; O=
    P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1
    )CC2; C1CC(OC1COP(=O)(O)OP(=O)(O)O)N2C=C
    C(=NC2=O)N; NC1=NC(=O)N(C=C1)[C@H]2CC[C@
    @H](CO[P](O)(=O)O[P](O)(O)=O)O2    		 2',3'-DIDEOXYCYTOSINE-5'-DIPHOSPHATE;
    DDCDP
    22150
    DDZ    		 0 C3 H7 N O4 InChI=1S/C3H7NO4/c4-1(2(5
    )6)3(7)8/h1-2,5-6H,4H2,(H
    ,7,8)/t1-/m0/s1;
    WBZJYDPZNNYSJU-SFOWXEAESA-N    		 C(C(O)O)(C(=O)O)N; N[CH](C(O)O)C(O)=O; [
    C@H](C(O)O)(C(=O)O)N; O=C(O)C(N)C(O)O; N
    [C@@H](C(O)O)C(O)=O    		 3,3-DIHYDROXY L-ALANINE;
    3-HYDROXY-L-SERINE
    22151
    DE0    		 2 C31 H52 N10 O5 InChI=1S/C31H52N10O5/c32-
    14-4-1-10-23-28(44)36-16-
    6-3-12-24(41-31(34)35)29(
    45)37-17-13-26(42)38-20-2
    2-9-7-8-21(18-22)19-27(43
    )39-25(30(46)40-23)11-2-5
    -15-33/h7-9,18,23-25H,1-6
    ,10-17,19-20,32-33H2,(H,3
    6,44)(H,37,45)(H,38,42)(H
    ,39,43)(H,40,46)(H4,34,35
    ,41)/t23-,24+,25-/m0/s1;
    FOLKGZITMGKIDB-GVAUOCQISA-N    		 NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CCNC(=O)[
    CH](CCCCNC(=O)[CH](CCCCN)NC1=O)NC(N)=N)c
    2; NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CCNC
    (=O)[C@@H](CCCCNC(=O)[C@H](CCCCN)NC1=O)N
    C(N)=N)c2; [H]/N=C(/N)\N[C@@H]1CCCCNC(=O
    )[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CN
    C(=O)CCNC1=O)CCCCN)CCCCN; c1cc2cc(c1)CNC
    (=O)CCNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)
    C2)CCCCN)CCCCN)NC(=N)N    		 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine
    22152
    DE1
    CHEMBL25363
    ZINC000001529247    		 4 C10 H22 O InChI=1S/C10H22O/c1-2-3-4
    -5-6-7-8-9-10-11/h11H,2-1
    0H2,1H3;
    MWKFXSUHUHTGQN-UHFFFAOYSA-N    		 OCCCCCCCCCC; CCCCCCCCCCO DECAN-1-OL
    22153
    DE2
    ZINC000013517393    		 1 C4 H8 O3 InChI=1S/C4H8O3/c1-3(6)4(
    7)2-5/h4-5,7H,2H2,1H3/t4-
    /m0/s1;
    SEYLPRWNVFCVRQ-BYPYZUCNSA-N    		 CC(=O)[CH](O)CO; CC(=O)[C@@H](O)CO; CC(=
    O)[C@H](CO)O; CC(=O)C(CO)O; O=C(C)C(O)CO    		 1-deoxy-L-erythrulose
    22154
    DE3
    CHEMBL1453317
    DB11282
    ZINC000000001291    		 6 C12 H17 N O InChI=1S/C12H17NO/c1-4-13
    (5-2)12(14)11-8-6-7-10(3)
    9-11/h6-9H,4-5H2,1-3H3;
    MMOXZBCLCQITDF-UHFFFAOYSA-N    		 O=C(N(CC)CC)c1cccc(c1)C; CCN(CC)C(=O)c1c
    ccc(C)c1; CCN(CC)C(=O)c1cccc(c1)C    		 N,N-diethyl-3-methylbenzamide
    22155
    DE4    		 1 C18 H21 N3 O3 InChI=1S/C18H21N3O3/c22-1
    3-15-6-7-16(10-18(15)21(2
    3)24)19-17-8-9-20(12-17)1
    1-14-4-2-1-3-5-14/h1-7,10
    ,17,19,22H,8-9,11-13H2/t1
    7-/m1/s1;
    BWQQLSMUSJPPCM-QGZVFWFLSA-N    		 c1ccc(cc1)CN2CC[C@H](C2)Nc3ccc(c(c3)[N+]
    (=O)[O-])CO; c1ccc(cc1)CN2CCC(C2)Nc3ccc(
    c(c3)[N+](=O)[O-])CO; OCc1ccc(N[C@@H]2CC
    N(C2)Cc3ccccc3)cc1[N+]([O-])=O; OCc1ccc(
    N[CH]2CCN(C2)Cc3ccccc3)cc1[N+]([O-])=O;
    [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccccc2
    )C1    		 (4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol
    22156
    DE5
    ZINC000019093156    		 2 C5 H7 N3 O S InChI=1S/C5H7N3OS/c6-3-4(
    9)8-5-7-1-2-10-5/h1-2H,3,
    6H2,(H,7,8,9);
    JVRRHVNPKGSGSX-UHFFFAOYSA-N    		 NCC(=O)Nc1sccn1; c1csc(n1)NC(=O)CN 2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide
    22157
    DE6    		 2 C31 H52 N10 O5 InChI=1S/C31H52N10O5/c1-2
    0-27(43)37-19-22-10-8-9-2
    1(17-22)18-26(42)39-24(12
    -3-6-15-33)30(46)40-23(11
    -2-5-14-32)28(44)36-16-7-
    4-13-25(29(45)38-20)41-31
    (34)35/h8-10,17,20,23-25H
    ,2-7,11-16,18-19,32-33H2,
    1H3,(H,36,44)(H,37,43)(H,
    38,45)(H,39,42)(H,40,46)(
    H4,34,35,41)/t20-,23-,24-
    ,25+/m0/s1;
    WUGZEUIQIOXIIV-WAABAYLZSA-N    		 C[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCC
    CN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC1=
    O)c2)NC(N)=N; C[CH]1NC(=O)[CH](CCCCNC(=O
    )[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cc
    cc(CNC1=O)c2)NC(N)=N; CC1C(=O)NCc2cccc(c
    2)CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)N1)N
    C(=N)N)CCCCN)CCCCN; [H]/N=C(/N)\N[C@@H]1
    CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2c
    ccc(c2)CNC(=O)[C@@H](NC1=O)C)CCCCN)CCCCN    		 1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    22158
    DE7    		 1 C12 H17 N3 O3 InChI=1S/C12H17N3O3/c16-8
    -9-3-4-10(6-12(9)15(17)18
    )14-11-2-1-5-13-7-11/h3-4
    ,6,11,13-14,16H,1-2,5,7-8
    H2/t11-/m0/s1;
    UMHUFFXXYSYMND-NSHDSACASA-N    		 OCc1ccc(N[C@H]2CCCNC2)cc1[N+]([O-])=O; c
    1cc(c(cc1NC2CCCNC2)[N+](=O)[O-])CO; c1cc
    (c(cc1N[C@H]2CCCNC2)[N+](=O)[O-])CO; OCc
    1ccc(N[CH]2CCCNC2)cc1[N+]([O-])=O; [O-][
    N+](=O)c1cc(NC2CCCNC2)ccc1CO    		 (2-nitro-4-{[(3S)-piperidin-3-yl]amino}phenyl)methanol
    22159
    DE9
    CHEMBL4470802    		 1 C30 H30 N4 O4 InChI=1S/C30H30N4O4/c1-15
    -9-20-12-25-17(3)21(5-7-2
    9(35)36)27(33-25)14-28-22
    (6-8-30(37)38)18(4)26(34-
    28)13-24-16(2)10-19(32-24
    )11-23(15)31-20/h9-14,32-
    33H,5-8H2,1-4H3,(H,35,36)
    (H,37,38)/b19-11-,20-12-,
    23-11-,24-13-,25-12-,26-1
    3-,27-14-,28-14-;
    VVNYLNWIIBXFLK-LMKUSPAJSA-N    		 Cc\1c/c/2c/c3n/c(c\c4c(c(c([nH]4)/cc/5\n
    c(/cc1\[nH]2)C(=C5CCC(=O)O)C)CCC(=O)O)C)
    /C=C3C; O=C(O)CCC5=C(c2nc5cc1c(c(c(n1)cc
    4nc(cc3cc(c(c2)n3)C)C(=C4)C)C)CCC(=O)O)C
    ; Cc1cc2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1[n
    H]2)C(=C5CCC(=O)O)C)CCC(=O)O)C)C=C3C; Cc
    1cc2[nH]c1cc3nc(cc4[nH]c(cc5cc(C)c(c2)n5
    )c(C)c4CCC(O)=O)c(CCC(O)=O)c3C    		 3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid;
    deuteroporphyrin IX
    22160
    DEA
    CHEMBL1095280
    DB03769
    ZINC000002047002    		 12 C9 H11 N5 O4 InChI=1S/C9H11N5O4/c10-7-
    5-8(12-2-11-7)14(3-13-5)1
    -4(15)6(16)9(17)18/h2-4,6
    ,15-16H,1H2,(H,17,18)(H2,
    10,11,12)/t4-,6-/m1/s1;
    LIEMBEWXEZJEEZ-INEUFUBQSA-N    		 Nc1ncnc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc1
    2; O=C(O)C(O)C(O)Cn1c2ncnc(c2nc1)N; Nc1n
    cnc2n(C[CH](O)[CH](O)C(O)=O)cnc12; c1nc(
    c2c(n1)n(cn2)CC(C(C(=O)O)O)O)N; c1nc(c2c
    (n1)n(cn2)C[C@H]([C@H](C(=O)O)O)O)N    		 D-ERITADENINE
    22161
    DEB
    DB04070
    ZINC000004096057    		 44 C21 H38 O6 InChI=1S/C21H38O6/c1-8-16
    -12(4)19(24)13(5)17(22)10
    (2)9-11(3)18(23)14(6)20(2
    5)15(7)21(26)27-16/h10-16
    ,18-20,23-25H,8-9H2,1-7H3
    /t10-,11+,12+,13+,14-,15-
    ,16-,18+,19+,20+/m1/s1;
    HQZOLNNEQAKEHT-IBBGRPSASA-N    		 CC[CH]1OC(=O)[CH](C)[CH](O)[CH](C)[CH](O
    )[CH](C)C[CH](C)C(=O)[CH](C)[CH](O)[CH]1
    C; CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C
    )O)C)O)C)C)C)O)C; CC[C@H]1OC(=O)[C@H](C)
    [C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@
    H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C; CC[C
    @@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C
    @@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C
    )O)C)O)C)C)C)O)C; O=C1OC(C(C(O)C(C(=O)C(
    CC(C)C(O)C(C)C(O)C1C)C)C)C)CC    		 6-DEOXYERYTHRONOLIDE B
    22162
    DEC
    CHEMBL1232164
    DB07645
    ZINC000001531045    		 1 C10 H18 O4 InChI=1S/C10H18O4/c11-9(1
    2)7-5-3-1-2-4-6-8-10(13)1
    4/h1-8H2,(H,11,12)(H,13,1
    4);
    CXMXRPHRNRROMY-UHFFFAOYSA-N    		 O=C(O)CCCCCCCCC(=O)O; C(CCCCC(=O)O)CCCC(
    =O)O; OC(=O)CCCCCCCCC(O)=O    		 SEBACIC ACID
    22163
    DED
    CHEMBL1232165
    DB03165
    ZINC000012503144    		 4 C4 H13 N O7 P2 InChI=1S/C4H13NO7P2/c1-5(
    2)3-4-11-14(9,10)12-13(6,
    7)8/h3-4H2,1-2H3,(H,9,10)
    (H2,6,7,8);
    QGKJQRINUQGSJM-UHFFFAOYSA-N    		 CN(C)CCO[P@@](=O)(O)OP(=O)(O)O; CN(C)CCO
    [P@](O)(=O)O[P](O)(O)=O; CN(C)CCO[P](O)(
    =O)O[P](O)(O)=O; O=P(OP(=O)(OCCN(C)C)O)(
    O)O; CN(C)CCOP(=O)(O)OP(=O)(O)O    		 2-DIMETHYLAMINO-ETHYL-DIPHOSPHATE
    22164
    DEE
    CHEMBL506972
    DB04271
    ZINC000000109930    		 7 C8 H12 N2 O2 InChI=1S/C8H12N2O2/c1-4-1
    2-8(11)7-5(2)9-10-6(7)3/h
    4H2,1-3H3,(H,9,10);
    BCKARVLFIJPHQU-UHFFFAOYSA-N    		 CCOC(=O)c1c([nH]nc1C)C; CCOC(=O)c1c(C)[n
    H]nc1C; O=C(OCC)c1c(nnc1C)C    		 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
    22165
    DEF    		 5 C27 H49 Fe N6 O11 S InChI=1S/C27H49N6O11S.Fe/
    c1-3-25(36)31(39)20-10-4-
    7-17-28-23(34)13-15-26(37
    )32(40)21-11-5-8-18-29-24
    (35)14-16-27(38)33(41)22-
    12-6-9-19-30-44-45(2,42)4
    3;/h30H,3-22H2,1-2H3,(H,2
    8,34)(H,29,35);/q-3;+3;
    UZNCKXZKODNQDS-UHFFFAOYSA-N    		 CCC(=O)[N]1CCCCCNC(=O)CCC(=O)[N]2CCCCCNC
    (=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O)O[Fe](O
    1)O2; CCC(=O)[N@]1CCCCCNC(=O)CCC(=O)[N@]
    2CCCCCNC(=O)CCC(=O)N(CCCCCNO[S](C)(=O)=O
    )O[Fe](O1)O2; CCC1=O[Fe]2345O=C(CCC(=O)N
    CCCCCN1O2)N(O3)CCCCCNC(=O)CCC(=O4)N(O5)C
    CCCCNOS(=O)(=O)C    		 DEFEROXAMINE MESYLATE FE(III) COMPLEX
    22166
    DEG
    CHEMBL1170454
    ZINC000016051536    		 3 C10 H20 O6 InChI=1S/C10H20O6/c1-2-3-
    4-15-10-9(14)8(13)7(12)6(
    5-11)16-10/h6-14H,2-5H2,1
    H3/t6-,7-,8+,9+,10+/m1/s1;
    BZANQLIRVMZFOS-ZJDVBMNYSA-N    		 CCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C
    @@H]1O; CCCCOC1C(C(C(C(O1)CO)O)O)O; CCCC
    O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O
    )O)O; CCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[
    CH]1O; O(CCCC)C1OC(C(O)C(O)C1O)CO    		 butyl alpha-D-mannopyranoside;
    BUTYL-A-D-MANNOSE;
    butyl alpha-D-mannoside;
    butyl D-mannoside;
    butyl mannoside
    22167
    DEH
    ZINC000013509022    		 1 C19 H18 N O4 InChI=1S/C19H17NO4/c1-23-
    17-4-3-11-7-15-13-9-16(21
    )18(24-2)8-12(13)5-6-20(1
    5)10-14(11)19(17)22/h3-4,
    7-10,21H,5-6H2,1-2H3/p+1;
    DRAPVRZDBZHUPL-UHFFFAOYSA-O    		 COc1ccc2cc3c4cc(O)c(OC)cc4CC[n+]3cc2c1O;
    Oc4cc3c2cc1ccc(OC)c(O)c1c[n+]2CCc3cc4OC
    ; COc1ccc2cc-3[n+](cc2c1O)CCc4c3cc(c(c4)
    OC)O    		 2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium
    22168
    DEI
    ZINC000103538756    		 0 C4 H6 O3 S InChI=1S/C4H6O3S/c1-8-2-3
    (5)4(6)7/h2,5H,1H3,(H,6,7
    )/b3-2-;
    VOKJWIQPUMADMU-IHWYPQMZSA-N    		 CS\C=C(\C(=O)O)/O; CSC=C(O)C(O)=O; CS\C=
    C(O)\C(O)=O; CSC=C(C(=O)O)O; O=C(O)C(\O)
    =C\SC    		 (2Z)-2-hydroxy-3-(methylsulfanyl)prop-2-enoic acid
    22169
    DEJ    		 1 C28 H39 N5 O3 S InChI=1S/C28H39N5O3S/c1-1
    9(2)32-25(26(34)31-15-20-
    9-8-12-29-14-20)18-37-17-
    22(33-27(35)36-28(3,4)5)1
    3-21-16-30-24-11-7-6-10-2
    3(21)24/h6-12,14,16,19,22
    ,25,30,32H,13,15,17-18H2,
    1-5H3,(H,31,34)(H,33,35)/
    t22-,25-/m0/s1;
    DBOABZUTUVHXIF-DHLKQENFSA-N    		 CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2c1cccc2)
    NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3; CC(C)N[
    CH](CSC[CH](Cc1c[nH]c2ccccc12)NC(=O)OC(C
    )(C)C)C(=O)NCc3cccnc3; CC(C)NC(CSCC(Cc1c
    [nH]c2c1cccc2)NC(=O)OC(C)(C)C)C(=O)NCc3c
    ccnc3; CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2c
    cccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3;
    CC(NC(CSCC(Cc1cnc2c1cccc2)NC(OC(C)(C)C)=
    O)C(=O)NCc3cccnc3)C    		 tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
    22170
    DEL
    DB02065    		 0 C12 H22 O10 InChI=1S/C12H22O10/c13-2-
    4-1-5(15)7(16)12(20-4)22-
    10-6(3-14)21-11(19)9(18)8
    (10)17/h4-19H,1-3H2/t4-,5
    -,6+,7+,8+,9+,10+,11+,12-
    /m0/s1;
    DSYGIMVFFQCOQZ-KYYLAPRMSA-N    		 OC[CH]1C[CH](O)[CH](O)[CH](O1)O[CH]2[CH]
    (O)[CH](O)[CH](O)O[CH]2CO; OC[C@@H]1C[C@
    H](O)[C@@H](O)[C@@H](O1)O[C@H]2[C@H](O)[
    C@@H](O)[C@H](O)O[C@@H]2CO; OC2C(OC1OC(C
    O)CC(O)C1O)C(OC(O)C2O)CO; C1C(OC(C(C1O)O
    )OC2C(OC(C(C2O)O)O)CO)CO; C1[C@H](O[C@H]
    ([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@H]([
    C@@H]([C@H]2O)O)O)CO)CO    		 4-DEOXYLACTOSE
    22171
    DEM
    DB04082
    ZINC000014881035    		 1 C11 H24 O2 InChI=1S/C11H24O2/c1-2-3-
    4-5-6-7-8-9-10-13-11-12/h
    12H,2-11H2,1H3;
    CDMVCFBAVCCGIE-UHFFFAOYSA-N    		 OCOCCCCCCCCCC; CCCCCCCCCCOCO DECYLOXY-METHANOL
    22172
    DEN
    CHEMBL192812
    ZINC000001699888    		 1 C9 H8 InChI=1S/C9H8/c1-2-5-9-7-
    3-6-8(9)4-1/h1-6H,7H2;
    YBYIRNPNPLQARY-UHFFFAOYSA-N    		 C1C=Cc2ccccc12; c1ccc2c(c1)CC=C2; c1cccc
    2c1C=CC2    		 INDENE
    22173
    DEO
    DB04405
    ZINC000000602705    		 2 C28 H25 N O6 InChI=1S/C28H25NO6/c1-2-3
    5-22-13-11-19(12-14-22)18
    -7-9-20(10-8-18)25(30)17-
    21(28(33)34)15-16-29-26(3
    1)23-5-3-4-6-24(23)27(29)
    32/h3-14,21H,2,15-17H2,1H
    3,(H,33,34)/t21-/m0/s1;
    AQYSXARQCHHHLK-NRFANRHFSA-N    		 CCOc1ccc(cc1)c2ccc(cc2)C(=O)C[C@H](CCN3C
    (=O)c4ccccc4C3=O)C(=O)O; CCOc1ccc(cc1)c2
    ccc(cc2)C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=
    O)C(O)=O; O=C(c2ccc(c1ccc(OCC)cc1)cc2)CC
    (C(=O)O)CCN4C(=O)c3ccccc3C4=O; CCOc1ccc(
    cc1)c2ccc(cc2)C(=O)CC(CCN3C(=O)c4ccccc4C
    3=O)C(=O)O; CCOc1ccc(cc1)c2ccc(cc2)C(=O)
    C[CH](CCN3C(=O)c4ccccc4C3=O)C(O)=O    		 2-[2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)ETHYL]-4-(4'-ETHOXY-1,1'-BIPHENYL-4-YL)-4-OXOBUTANOIC ACID
    22174
    DEP
    DB02811
    ZINC000150339148    		 2 C4 H11 O3 P InChI=1S/C4H11O3P/c1-3-6-
    8(5)7-4-2/h8H,3-4H2,1-2H3;
    MJUJXFBTEFXVKU-UHFFFAOYSA-N    		 CCOP(=O)OCC; O=P(OCC)OCC; CCO[PH](=O)OCC DIETHYL PHOSPHONATE
    22175
    DEQ
    CHEMBL333826
    DB04209
    ZINC000001655706    		 15 C30 H40 N4 InChI=1S/C30H38N4/c1-23-2
    1-27(31)25-15-9-11-17-29(
    25)33(23)19-13-7-5-3-4-6-
    8-14-20-34-24(2)22-28(32)
    26-16-10-12-18-30(26)34/h
    9-12,15-18,21-22,31-32H,3
    -8,13-14,19-20H2,1-2H3/p+
    2;
    PCSWXVJAIHCTMO-UHFFFAOYSA-P    		 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)
    cc(N)c4ccccc34; c12ccccc1c(cc([n+]2CCCCC
    CCCCC[n+]4c3ccccc3c(N)cc4C)C)N; Cc1cc(c2
    ccccc2[n+]1CCCCCCCCCC[n+]3c(cc(c4c3cccc4
    )N)C)N    		 DEQUALINIUM;
    DEQUADIN
    22176
    DER
    DB01756    		 6 C4 H9 O8 P InChI=1S/C4H9O8P/c5-2(3(6
    )4(7)8)1-12-13(9,10)11/h2
    -3,5-6H,1H2,(H,7,8)(H2,9,
    10,11)/t2-,3+/m0/s1;
    ZCZXOHUILRHRQJ-STHAYSLISA-N    		 O=P(O)(O)OCC(O)C(O)C(=O)O; C([C@@H]([C@H
    ](C(=O)O)O)O)OP(=O)(O)O; O[CH](CO[P](O)(
    O)=O)[CH](O)C(O)=O; C(C(C(C(=O)O)O)O)OP(
    =O)(O)O; O[C@@H](CO[P](O)(O)=O)[C@@H](O)
    C(O)=O    		 D-4-PHOSPHOERYTHRONIC ACID
    22177
    DES
    CHEMBL411
    DB00255
    ZINC000000001290    		 14 C18 H20 O2 InChI=1S/C18H20O2/c1-3-17
    (13-5-9-15(19)10-6-13)18(
    4-2)14-7-11-16(20)12-8-14
    /h5-12,19-20H,3-4H2,1-2H3
    /b18-17+;
    RGLYKWWBQGJZGM-ISLYRVAYSA-N    		 Oc2ccc(/C(=C(/c1ccc(O)cc1)CC)CC)cc2; CCC
    (c1ccc(O)cc1)=C(CC)c2ccc(O)cc2; CCC(=C(C
    C)c1ccc(cc1)O)c2ccc(cc2)O; CC/C(=C(/CC)\
    c1ccc(cc1)O)/c2ccc(cc2)O; CC\C(c1ccc(O)c
    c1)=C(CC)/c2ccc(O)cc2    		 DIETHYLSTILBESTROL
    22178
    DET
    DB07646
    ZINC000002516963    		 0 C13 H29 N O InChI=1S/C13H29NO/c1-4-5-
    6-7-8-9-10-11-12-13-14(2,
    3)15/h4-13H2,1-3H3;
    OZHBUVQCJMARBN-UHFFFAOYSA-N    		 CCCCCCCCCCC[N+](C)(C)[O-]; [O-][N+](CCCC
    CCCCCCC)(C)C    		 UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE
    22179
    DEU
    DB02173    		 0 C30 H28 Co N4 O4 InChI=1S/C30H30N4O4.Co/c1
    -15-9-20-12-25-17(3)21(5-
    7-29(35)36)27(33-25)14-28
    -22(6-8-30(37)38)18(4)26(
    34-28)13-24-16(2)10-19(32
    -24)11-23(15)31-20;/h9-14
    H,5-8H2,1-4H3,(H4,31,32,3
    3,34,35,36,37,38);/q;+7/p
    -2/b19-11-,20-12-,23-11-,
    24-13-,25-12-,26-13-,27-1
    4-,28-14-;;
    KHTDHHCCHPGKMR-RWRCOHKGSA-L    		 CC1=CC2=CC3=[N+]4C(=Cc5n6c(C=C7C(=CC8=[N
    +]7[Co+3]46[N]2C1=C8)C)c(C)c5CCC(O)=O)C(
    =C3C)CCC(O)=O; CC1=CC2=CC3=[N@+]4C(=Cc5n
    6c(C=C7C(=CC8=[N@+]7[Co@@+3]46[N@@]2C1=C
    8)C)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O; Cc1c
    c2cc3[n+]4c(cc5c(c(c6n5[Co+3]47n2c1cc8[n
    +]7c(c6)C(=C8)C)C)CCC(=O)O)C(=C3C)CCC(=O
    )O; O=C(O)CCC1=C(c4[n+]3C1=Cc8c(c(c7cc2C
    (=CC6=[n+]2[Co+3]3(n5c(c4)C=C(C5=C6)C)n7
    8)C)C)CCC(=O)O)C    		 CO(III)-(DEUTEROPORPHYRIN IX)
    22180
    DEV    		 1 C29 H36 N4 O3 S InChI=1S/C29H36N4O3S/c1-2
    9(2,3)36-28(35)33-25(17-2
    2-11-6-4-7-12-22)20-37-21
    -26(32-24-14-8-5-9-15-24)
    27(34)31-19-23-13-10-16-3
    0-18-23/h4-16,18,25-26,32
    H,17,19-21H2,1-3H3,(H,31,
    34)(H,33,35)/t25-,26+/m0/
    s1;
    CVZKJZYGCLDJTJ-IZZNHLLZSA-N    		 CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(
    =O)NCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)N
    [C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc
    2)Cc3ccccc3; CC(C)(C)OC(=O)N[C@@H](Cc1cc
    ccc1)CSC[C@H](C(=O)NCc2cccnc2)Nc3ccccc3;
    c1c(cccc1)NC(C(NCc2cnccc2)=O)CSCC(Cc3cc
    ccc3)NC(OC(C)(C)C)=O; CC(C)(C)OC(=O)NC(C
    c1ccccc1)CSCC(C(=O)NCc2cccnc2)Nc3ccccc3    		 tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    22181
    DEW
    ZINC000021953445    		 4 C9 H12 N2 O S InChI=1S/C9H12N2OS/c10-5-
    9(12)11-3-1-8-7(6-11)2-4-
    13-8/h2,4H,1,3,5-6,10H2;
    NRRHFNCSXNXKHA-UHFFFAOYSA-N    		 c1csc2c1CN(CC2)C(=O)CN; NCC(=O)N1CCc2scc
    c2C1    		 2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone
    22182
    DEX
    CHEMBL384467
    DB01234
    ZINC000003875332    		 48 C22 H29 F O5 InChI=1S/C22H29FO5/c1-12-
    8-16-15-5-4-13-9-14(25)6-
    7-19(13,2)21(15,23)17(26)
    10-20(16,3)22(12,28)18(27
    )11-24/h6-7,9,12,15-17,24
    ,26,28H,4-5,8,10-11H2,1-3
    H3/t12-,15+,16+,17+,19+,2
    0+,21+,22+/m1/s1;
    UREBDLICKHMUKA-CXSFZGCWSA-N    		 C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C
    ]3(F)[CH](O)C[C]2(C)[C]1(O)C(=O)CO; C[C@
    @H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)
    [C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O
    )CO; O=C(CO)C3(O)C2(CC(O)C4(F)C1(C(=CC(=
    O)C=C1)CCC4C2CC3C)C)C; CC1CC2C3CCC4=CC(=
    O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C; C
    [C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]
    4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)
    O)F)C    		 DEXAMETHASONE;
    9A-FLUORO-16BETA-METHYLPREDNISOLONE
    22183
    DEY
    ZINC000029128516    		 2 C23 H25 N5 O6 S2 InChI=1S/C23H25N5O6S2/c1-
    12(2)8-9-28-23(31)18(20(2
    9)19(26-28)16-5-4-10-35-1
    6)22-25-15-7-6-14(34-13(3
    )21(24)30)11-17(15)36(32,
    33)27-22/h4-7,10-13,29H,8
    -9H2,1-3H3,(H2,24,30)(H,2
    5,27)/t13-/m1/s1;
    BPHLZVCJUQBQLM-CYBMUJFWSA-N    		 CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(O[CH](C
    )C(N)=O)cc3[S](=O)(=O)N2)O)c4sccc4; CC(C
    )CCN1N=C(C(=C(C1=O)C2=Nc3ccc(O[C@H](C)C(
    N)=O)cc3[S](=O)(=O)N2)O)c4sccc4; O=C(N)C
    (Oc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(
    C3=O)CCC(C)C)c4sccc4)C; CC(C)CCN1C(=O)C(
    =C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O
    )N3)O[C@H](C)C(=O)N; CC(C)CCN1C(=O)C(=C(
    C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3
    )OC(C)C(=O)N    		 (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide;
    (2R)-2-({3-[5-HYDROXY-2-(3-METHYLBUTYL)-3-OXO-6-THIOPHEN-2-YL-2,3-DIHYDROPYRIDAZIN-4-YL]-1,1-DIOXO-2H-1,2,4-BENZOTHIADI AZIN-7-YL}OXY)PROPANAMIDE
    22184
    DEZ
    CHEMBL1160945
    DB03108
    ZINC000003869897    		 9 C4 H9 O8 P InChI=1S/C4H9O8P/c5-2(3(6
    )4(7)8)1-12-13(9,10)11/h2
    -3,5-6H,1H2,(H,7,8)(H2,9,
    10,11)/t2-,3-/m1/s1;
    ZCZXOHUILRHRQJ-PWNYCUMCSA-N    		 O[C@H](CO[P](O)(O)=O)[C@@H](O)C(O)=O; O=
    P(O)(O)OCC(O)C(O)C(=O)O; O[CH](CO[P](O)(
    O)=O)[CH](O)C(O)=O; C(C(C(C(=O)O)O)O)OP(
    =O)(O)O; C([C@H]([C@H](C(=O)O)O)O)OP(=O)
    (O)O    		 4-PHOSPHO-D-ERYTHRONATE
    22185
    DF0
    CHEMBL2152245
    ZINC000022059388    		 4 C14 H11 F O2 InChI=1S/C14H11FO2/c15-13
    -8-10(9-14(16)17)6-7-12(1
    3)11-4-2-1-3-5-11/h1-8H,9
    H2,(H,16,17);
    ZLLZRKQQNGBXRD-UHFFFAOYSA-N    		 OC(=O)Cc1ccc(c(F)c1)c2ccccc2; Fc2cc(ccc2
    c1ccccc1)CC(=O)O; c1ccc(cc1)c2ccc(cc2F)C
    C(=O)O    		 (2-fluorobiphenyl-4-yl)acetic acid;
    Des-methylflurbiprofen
    22186
    DF1
    DB07647
    ZINC000006416413    		 1 C21 H20 N4 O InChI=1S/C21H20N4O/c1-14(
    26)12-22-20-18-17(15-8-4-
    2-5-9-15)19(16-10-6-3-7-1
    1-16)25-21(18)24-13-23-20
    /h2-11,13-14,26H,12H2,1H3
    ,(H2,22,23,24,25)/t14-/m1
    /s1;
    VBASHTSSQNDDAS-CQSZACIVSA-N    		 C[C@H](CNc1c2c(c([nH]c2ncn1)c3ccccc3)c4c
    cccc4)O; CC(CNc1c2c(c([nH]c2ncn1)c3ccccc
    3)c4ccccc4)O; C[C@@H](O)CNc1ncnc2[nH]c(c
    3ccccc3)c(c4ccccc4)c12; C[CH](O)CNc1ncnc
    2[nH]c(c3ccccc3)c(c4ccccc4)c12; n1c3c(c(
    nc1)NCC(O)C)c(c(c2ccccc2)n3)c4ccccc4    		 (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL
    22187
    DF2
    DB07648
    ZINC000006475920    		 1 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c26-1
    2-16(27)11-22-20-18-17(14
    -7-3-1-4-8-14)19(15-9-5-2
    -6-10-15)25-21(18)24-13-2
    3-20/h1-10,13,16,26-27H,1
    1-12H2,(H2,22,23,24,25)/t
    16-/m1/s1;
    TWEONIHFGKSPLC-MRXNPFEDSA-N    		 OC[C@H](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4cc
    ccc4)c12; c1ccc(cc1)c2c3c([nH]c2c4ccccc4
    )ncnc3NCC(CO)O; OC[CH](O)CNc1ncnc2[nH]c(
    c3ccccc3)c(c4ccccc4)c12; n1c3c(c(nc1)NCC
    (O)CO)c(c(c2ccccc2)n3)c4ccccc4; c1ccc(cc
    1)c2c3c([nH]c2c4ccccc4)ncnc3NC[C@H](CO)O    		 (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL
    22188
    DF3
    CHEMBL1232179
    ZINC000029752528    		 1 C28 H24 F3 N3 O4 S InChI=1S/C28H24F3N3O4S/c2
    9-28(30,31)19-5-3-4-18(14
    -19)27(36)32-10-11-34-16-
    25(21-6-1-2-7-22(21)34)39
    -17-26(35)33-20-8-9-23-24
    (15-20)38-13-12-37-23/h1-
    9,14-16H,10-13,17H2,(H,32
    ,36)(H,33,35);
    BNPQVUSGXCJYEF-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc
    3ccc4OCCOc4c3)c5ccccc25; c1ccc2c(c1)c(cn
    2CCNC(=O)c3cccc(c3)C(F)(F)F)SCC(=O)Nc4cc
    c5c(c4)OCCO5; FC(F)(F)c1cccc(c1)C(=O)NCC
    n5c2ccccc2c(SCC(=O)Nc3ccc4OCCOc4c3)c5    		 N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
    22189
    DF4    		 3 C11 H16 F N O8 InChI=1S/C11H16FNO8/c1-3(
    15)13-6-8(18)5(12)9(11(19
    )20)21-10(6)7(17)4(16)2-1
    4/h4-8,10,14,16-18H,2H2,1
    H3,(H-,13,15,19,20)/t4-,5
    -,6-,7-,8+,10-/m1/s1;
    OXSMZBYWMIZHJQ-LNSOWFDVSA-N    		 CC(=O)NC1C(C(C(=[O+]C1C(C(CO)O)O)C(=O)[O
    -])F)O; CC(=O)N[C@@H]1[C@H]([C@H](C(=[O+
    ][C@H]1[C@@H]([C@@H](CO)O)O)C(=O)[O-])F)
    O; CC(=O)N[CH]1[CH](O)[CH](F)C(=[O+][CH]
    1[CH](O)[CH](O)CO)C([O-])=O; CC(=O)N[C@@
    H]1[C@@H](O)[C@@H](F)C(=[O+][C@H]1[C@H](
    O)[C@H](O)CO)C([O-])=O; [O-]C(=O)C1=[O+]
    C(C(NC(=O)C)C(O)C1F)C(O)C(O)CO    		 (3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium-2-carboxylate
    22190
    DF5
    ZINC000263620376    		 1 C17 H15 N2 O4 S InChI=1S/C17H15N2O4S/c1-2
    3-14-6-9-16-13(11-14)3-2-
    10-19(16)17(20)12-4-7-15(
    8-5-12)24(18,21)22/h2-11H
    ,1H3,(H2,18,21,22)/q+1;
    DUMRKZDLHIONQC-UHFFFAOYSA-N    		 COc1ccc2c(c1)ccc[n+]2C(=O)c3ccc(cc3)S(=O
    )(=O)N; COc1ccc2c(ccc[n+]2C(=O)c3ccc(cc3
    )[S](N)(=O)=O)c1; O=S(=O)(N)c1ccc(cc1)C(
    =O)[n+]2cccc3c2ccc(c3)OC    		 6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium
    22191
    DF6
    CHEMBL205372
    ZINC000013684365    		 1 C26 H23 N3 O4 S InChI=1S/C26H23N3O4S/c1-3
    1-23-15-20-21(16-24(23)32
    -2)27-13-12-22(20)33-19-1
    0-8-18(9-11-19)28-26(34)2
    9-25(30)14-17-6-4-3-5-7-1
    7/h3-13,15-16H,14H2,1-2H3
    ,(H2,28,29,30,34);
    BRXZUOJFGVQTAB-UHFFFAOYSA-N    		 COc1cc2c(ccnc2cc1OC)Oc3ccc(cc3)NC(=S)NC(
    =O)Cc4ccccc4; COc1cc2nccc(Oc3ccc(NC(=S)N
    C(=O)Cc4ccccc4)cc3)c2cc1OC; O=C(NC(=S)Nc
    3ccc(Oc1c2cc(OC)c(OC)cc2ncc1)cc3)Cc4cccc
    c4    		 N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamothioyl)-2-phenylacetamide
    22192
    DF7    		 2 C20 H22 N4 O3 InChI=1S/C20H22N4O3/c25-1
    3-14-5-6-16(9-20(14)24(26
    )27)22-17-7-8-23(12-17)11
    -15-10-21-19-4-2-1-3-18(1
    5)19/h1-6,9-10,17,21-22,2
    5H,7-8,11-13H2/t17-/m1/s1;
    LQBYYBOHEOEPPN-QGZVFWFLSA-N    		 c1ccc2c(c1)c(c[nH]2)CN3CCC(C3)Nc4ccc(c(c
    4)[N+](=O)[O-])CO; OCc1ccc(N[C@@H]2CCN(C
    2)Cc3c[nH]c4ccccc34)cc1[N+]([O-])=O; c1c
    cc2c(c1)c(c[nH]2)CN3CC[C@H](C3)Nc4ccc(c(
    c4)[N+](=O)[O-])CO; [O-][N+](=O)c1cc(ccc
    1CO)NC1CCN(Cc2c[NH]c3ccccc23)C1; OCc1ccc
    (N[CH]2CCN(C2)Cc3c[nH]c4ccccc34)cc1[N+](
    [O-])=O    		 [4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol
    22193
    DF8    		 1 C10 H15 N7 O4 InChI=1S/C10H15N7O4/c11-7
    -4-8(14-2-13-7)17(10(15-4
    )16-12)9-6(20)5(19)3(1-18
    )21-9/h2-3,5-6,9,18-20H,1
    ,12H2,(H,15,16)(H2,11,13,
    14)/t3-,5-,6-,9-/m1/s1;
    XMRQUQWRGIIBTK-UUOKFMHZSA-N    		 NNc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[
    CH]3O; c1nc(c2c(n1)n(c(n2)NN)[C@H]3[C@@H
    ]([C@@H]([C@H](O3)CO)O)O)N; NNc1nc2c(N)n
    cnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O;
    c1nc(c2c(n1)n(c(n2)NN)C3C(C(C(O3)CO)O)O
    )N    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-azanyl-8-diazanyl-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;
    NEOMYCIN A;
    NEAMINE
    22194
    DF9
    CHEMBL1232180
    DB07649
    ZINC000013647999    		 4 C19 H23 N5 O S InChI=1S/C19H23N5OS/c20-1
    9-18-17(22-12-23-19)14(6-
    21-18)7-24-8-15(16(25)9-2
    4)11-26-10-13-4-2-1-3-5-1
    3/h1-6,12,15-16,21,25H,7-
    11H2,(H2,20,22,23)/t15-,1
    6+/m1/s1;
    DIGGNILBPCEZIV-CVEARBPZSA-N    		 S(Cc1ccccc1)CC4CN(Cc3cnc2c3ncnc2N)CC4O;
    c1ccc(cc1)CSCC2CN(CC2O)Cc3c[nH]c4c3ncnc4
    N; c1ccc(cc1)CSC[C@H]2CN(C[C@@H]2O)Cc3c[
    nH]c4c3ncnc4N; Nc1ncnc2c(CN3C[CH](O)[CH]
    (CSCc4ccccc4)C3)c[nH]c12; Nc1ncnc2c(CN3C
    [C@H](O)[C@@H](CSCc4ccccc4)C3)c[nH]c12    		 (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
    22195
    DFA
    CHEMBL1232181
    DB03588
    ZINC000000034687    		 7 C14 H12 O2 InChI=1S/C14H12O2/c15-14(
    16)13(11-7-3-1-4-8-11)12-
    9-5-2-6-10-12/h1-10,13H,(
    H,15,16);
    PYHXGXCGESYPCW-UHFFFAOYSA-N    		 O=C(O)C(c1ccccc1)c2ccccc2; c1ccc(cc1)C(c
    2ccccc2)C(=O)O; OC(=O)C(c1ccccc1)c2ccccc
    2    		 DIPHENYLACETIC ACID
    22196
    DFB
    CHEMBL1232182
    DB04312
    ZINC000000409277    		 6 C7 H6 F2 O InChI=1S/C7H6F2O/c8-6-3-1
    -2-5(4-10)7(6)9/h1-3,10H,
    4H2;
    JSFGDUIJQWWBGY-UHFFFAOYSA-N    		 Fc1c(cccc1F)CO; c1cc(c(c(c1)F)F)CO; OCc1
    cccc(F)c1F    		 2,3-DIFLUOROBENZYL ALCOHOL
    22197
    DFC    		 0 C9 H14 N3 O7 P InChI=1/C9H14N3O7P/c10-7-
    1-2-12(9(14)11-7)8-3-5(13
    )6(19-8)4-18-20(15,16)17/
    h1-2,5-6,8,13H,3-4H2,(H2,
    10,11,14)(H2,15,16,17)/t5
    -,6+,8+/m1/s1/f/h15-16H,1
    0H2;
    NCMVOABPESMRCP-IVRIMHSLDI    		 C1[C@H]([C@@H](O[C@@H]1N2C=CC(=NC2=O)N)C
    OP(=O)(O)O)O; NC1=NC(=O)N(C=C1)[CH]2C[CH
    ](O)[CH](CO[P](O)(O)=O)O2; C1C(C(OC1N2C=
    CC(=NC2=O)N)COP(=O)(O)O)O; O=C1N=C(N)C=C
    N1C2OC(C(O)C2)COP(=O)(O)O; NC1=NC(=O)N(C
    =C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O
    )O2    		 2'-DEOXY-L-RIBO-FURANOSYL CYTOSINE-5'-MONOPHOSPHATE
    22198
    DFD
    DB07650
    ZINC000001583950    		 6 C11 H22 O2 InChI=1S/C11H22O2/c1-2-3-
    4-5-6-7-8-9-10-13-11-12/h
    11H,2-10H2,1H3;
    BCLJZFLDSCTULJ-UHFFFAOYSA-N    		 CCCCCCCCCCOC=O; O=COCCCCCCCCCC DECYL FORMATE
    22199
    DFE
    ZINC000008698362    		 1 C4 H5 F5 O InChI=1S/C4H5F5O/c1-3(5,6
    )10-2-4(7,8)9/h2H2,1H3;
    LUGFHDZVRRASHY-UHFFFAOYSA-N    		 2-(1,1-difluoroethoxy)-1,1,1-trifluoroet
    hane; CC(F)(F)OCC(F)(F)F; CC(OCC(F)(F)F)
    (F)F    		 2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUOROETHANE
    22200
    DFF
    ZINC000002561081    		 0 C16 H15 N O3 InChI=1S/C16H15NO3/c17-14
    (16(19)20)10-11-6-8-13(9-
    7-11)15(18)12-4-2-1-3-5-1
    2/h1-9,14H,10,17H2,(H,19,
    20)/t14-/m1/s1;
    TVIDEEHSOPHZBR-CQSZACIVSA-N    		 O=C(O)C(N)Cc1ccc(cc1)C(=O)c2ccccc2; c1cc
    c(cc1)C(=O)c2ccc(cc2)CC(C(=O)O)N; c1ccc(
    cc1)C(=O)c2ccc(cc2)C[C@H](C(=O)O)N; N[CH
    ](Cc1ccc(cc1)C(=O)c2ccccc2)C(O)=O; N[C@H
    ](Cc1ccc(cc1)C(=O)c2ccccc2)C(O)=O    		 4-benzoyl-D-phenylalanine
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).