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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
    34601
    NF7
    CHEMBL4459766    		 4 C29 H40 N2 O9 S InChI=1S/C29H40N2O9S/c1-1
    9(2)15-31(41(36,37)22-10-
    8-21(9-11-22)26(34)17-32)
    16-25(33)24(14-20-6-4-3-5
    -7-20)30-29(35)40-27-18-3
    9-28-23(27)12-13-38-28/h3
    -11,19,23-28,32-34H,12-18
    H2,1-2H3,(H,30,35)/t23-,2
    4-,25+,26-,27-,28+/m0/s1;
    PRPRGSSTKWEYGS-HJCZHRQASA-N    		 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4
    ccc(cc4)[C@@H](O)CO; CC(C)CN(C[CH](O)[CH
    ](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23
    )[S](=O)(=O)c4ccc(cc4)[CH](O)CO; CC(C)CN
    (C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[
    C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C
    @H](CO)O; C(C(Cc1ccccc1)NC(OC2C3C(OC2)OC
    C3)=O)(CN(CC(C)C)S(c4ccc(cc4)C(CO)O)(=O)
    =O)O; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CO
    C3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(CO)O    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
    34602
    NF8    		 1 C6 H11 F O4 InChI=1S/C6H11FO4/c7-3-2-
    11-4(1-8)6(10)5(3)9/h3-6,
    8-10H,1-2H2/t3-,4+,5+,6+/
    m0/s1;
    JEWFVWVAXVTBRL-SLPGGIOYSA-N    		 OC[CH]1OC[CH](F)[CH](O)[CH]1O; C1C(C(C(C
    (O1)CO)O)O)F; C1[C@@H]([C@H]([C@@H]([C@H
    ](O1)CO)O)O)F; OC[C@H]1OC[C@H](F)[C@@H](
    O)[C@@H]1O    		 (2~{R},3~{S},4~{S},5~{S})-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol
    34603
    NF9    		 1 C21 H29 Cl2 N3 O3 InChI=1S/C21H29Cl2N3O3/c2
    2-15-19(27)24-10-5-16-6-1
    1-26(12-7-16)20(28)21(8-1
    3-29-14-9-21)25-18-3-1-17
    (23)2-4-18/h1-4,16,25H,5-
    15H2,(H,24,27);
    CERKFXQSEPXGMS-UHFFFAOYSA-N    		 ClCC(=O)NCCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3c
    cc(Cl)cc3; c1cc(ccc1NC2(CCOCC2)C(=O)N3CC
    C(CC3)CCNC(=O)CCl)Cl    		 2-chloranyl-N-[2-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide
    34604
    NFA
    CHEMBL350320
    DB04029
    ZINC000016051972    		 14 C9 H12 N2 O InChI=1S/C9H12N2O/c10-8(9
    (11)12)6-7-4-2-1-3-5-7/h1
    -5,8H,6,10H2,(H2,11,12)/t
    8-/m0/s1;
    OBSIQMZKFXFYLV-QMMMGPOBSA-N    		 N[CH](Cc1ccccc1)C(N)=O; N[C@@H](Cc1ccccc
    1)C(N)=O; O=C(N)C(N)Cc1ccccc1; c1ccc(cc1
    )CC(C(=O)N)N; c1ccc(cc1)C[C@@H](C(=O)N)N    		 PHENYLALANINE AMIDE
    34605
    NFB    		 0 C3 H2 Fe N Ni O3 InChI=1/CN.2CHO.Fe.Ni.O/c
    3*1-2;;;/h;2*1H;;;/rC3H2F
    eNNiO3/c5-1-4(2-7,3-8)9-6
    /h2-3H;
    FQZPNHHVQDQMNS-YIXQKJCHAH    		 [Ni]O[Fe@](C=O)(C=O)C#N; [Ni]O[Fe](C=O)(
    C=O)C#N; C(=O)[Fe](C=O)(C#N)O[Ni]    		 NI-FE ACTIVE CENTER B-FORM
    34606
    NFC    		 2 C3 H2 Fe N Ni O4 InChI=1S/CN.2CHO.Fe.Ni.O2
    /c3*1-2;;;1-2/h;2*1H;;;;
    CIUCFLVMTAQNSJ-UHFFFAOYSA-N    		 C(=O)[Fe](C=O)(C#N)O(=O)[Ni]; [Ni][O](=O
    )[Fe](C=O)(C=O)C#N; [Ni][O](=O)[Fe@](C=O
    )(C=O)C#N    		 NI-FE ACTIVE CENTER A-FORM
    34607
    NFD    		 1 C21 H26 F N7 O14 P2 InChI=1S/C21H26FN7O14P2/c
    22-21-26-16(23)11-18(27-2
    1)29(7-25-11)20-15(33)13(
    31)10(42-20)6-40-45(37,38
    )43-44(35,36)39-5-9-12(30
    )14(32)19(41-9)28-3-1-2-8
    (4-28)17(24)34/h1-4,7,9-1
    0,12-15,19-20,30-33H,5-6H
    2,(H5-,23,24,26,27,34,35,
    36,37,38)/t9-,10-,12-,13-
    ,14-,15-,19-,20-/m1/s1;
    JDJGJQAJEVFTBI-NAJQWHGHSA-N    		 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP
    (=O)(O)OCC3C(C(C(O3)n4cnc5c4nc(nc5N)F)O)
    O)O)O)C(=O)N; c1cc(c[n+](c1)[C@H]2[C@@H]
    ([C@@H]([C@H](O2)CO[P@](=O)([O-])O[P@](=
    O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cn
    c5c4nc(nc5N)F)O)O)O)O)C(=O)N; NC(=O)c1cc
    c[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](
    O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c
    (N)nc(F)nc45)[CH](O)[CH]2O; NC(=O)c1ccc[
    n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P]
    (O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n
    4cnc5c(N)nc(F)nc45)[C@@H](O)[C@H]2O    		 Nicotinamide 2-fluoro-adenine dinucleotide;
    2-fluoro-NAD+
    34608
    NFE    		 2 C2 H Fe Ni O3 S2 InChI=1S/2CO.Fe.Ni.H2OS.S
    /c2*1-2;;;1-2;/h;;;;1-2H;
    /q;;+1;;;/p-1;
    BWHVFYQLNHWUMU-UHFFFAOYSA-M    		 C(=O)=[Fe](=C=O)(SO)S[Ni]; OS[Fe](S[Ni])
    (=C=O)=C=O; OS[Fe@](S[Ni])(=C=O)=C=O    		 NI-FE ACTIVE CENTER
    34609
    NFF
    ZINC000095921260    		 6 C21 H24 N2 O5 S InChI=1S/C21H24N2O5S/c1-4
    -28-15-10-9-12-7-5-6-8-13
    (12)16(15)18(25)22-14(11-
    24)19-23-17(20(26)27)21(2
    ,3)29-19/h5-11,14,17,19,2
    3H,4H2,1-3H3,(H,22,25)(H,
    26,27)/t14-,17+,19-/m1/s1;
    XDLYHUOUOKHAMD-DKSSEZFCSA-N    		 CCOc1ccc2ccccc2c1C(=O)NC(C=O)C3NC(C(S3)(
    C)C)C(=O)O; O=C(NC(C=O)C1SC(C(N1)C(=O)O)
    (C)C)c3c2ccccc2ccc3OCC; CCOc1ccc2ccccc2c
    1C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C
    )C(=O)O; CCOc1ccc2ccccc2c1C(=O)N[CH](C=O
    )[CH]3N[CH](C(O)=O)C(C)(C)S3; CCOc1ccc2c
    cccc2c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(
    O)=O)C(C)(C)S3    		 (2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    Nafcillin, bound form
    34610
    NFG
    CHEMBL1234696
    DB02658
    ZINC000004475142    		 9 C12 H13 F N2 O9 InChI=1S/C12H13FN2O9/c13-
    9-11(18)10(17)8(4-16)24-1
    2(9)23-7-2-1-5(14(19)20)3
    -6(7)15(21)22/h1-3,8-12,1
    6-18H,4H2/t8-,9-,10-,11-,
    12-/m1/s1;
    UFSBFVZQJZMIOU-LZQZFOIKSA-N    		 [O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1F)CO)c
    ([N+]([O-])=O)c2; c1cc(c(cc1[N+](=O)[O-]
    )[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)F; OC
    [CH]1O[CH](Oc2ccc(cc2[N+]([O-])=O)[N+]([
    O-])=O)[CH](F)[CH](O)[CH]1O; OC[C@H]1O[C
    @@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O
    )[C@H](F)[C@@H](O)[C@@H]1O; c1cc(c(cc1[N
    +](=O)[O-])[N+](=O)[O-])O[C@H]2[C@@H]([C
    @H]([C@@H]([C@H](O2)CO)O)O)F    		 2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-glucopyranoside;
    2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-glucoside;
    2,4-dinitrophenyl 2-deoxy-2-fluoro-D-glucoside;
    2,4-dinitrophenyl 2-deoxy-2-fluoro-glucoside
    34611
    NFH
    ZINC000012080867    		 2 C15 H29 N3 O4 InChI=1S/C15H29N3O4/c1-10
    (2)7-11(8-18(22)9-19)13(2
    0)17-12(14(21)16-6)15(3,4
    )5/h9-12,22H,7-8H2,1-6H3,
    (H,16,21)(H,17,20)/t11-,1
    2-/m1/s1;
    YRLGSCVOSAUJJE-VXGBXAGGSA-N    		 CC(C)C[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)NC
    )C(C)(C)C; CC(C)CC(CN(C=O)O)C(=O)NC(C(=O
    )NC)C(C)(C)C; O=CN(O)CC(C(=O)NC(C(=O)NC)
    C(C)(C)C)CC(C)C; CNC(=O)[C@@H](NC(=O)[C@
    H](CC(C)C)CN(O)C=O)C(C)(C)C; CNC(=O)[CH]
    (NC(=O)[CH](CC(C)C)CN(O)C=O)C(C)(C)C    		 N~2~-[(2R)-2-{[formyl(hydroxy)amino]methyl}-4-methylpentanoyl]-N,3-dimethyl-L-valinamide
    34612
    NFI    		 1 C20 H17 N O5 InChI=1S/C20H17NO5/c1-12-
    15-11-14(7-9-17(15)26-19(
    12)20(24)25)21-18(23)10-8
    -16(22)13-5-3-2-4-6-13/h2
    -7,9,11H,8,10H2,1H3,(H,21
    ,23)(H,24,25);
    ZXQOBDSXROLOQK-UHFFFAOYSA-N    		 Cc1c2cc(ccc2oc1C(=O)O)NC(=O)CCC(=O)c3ccc
    cc3; Cc1c(oc2ccc(NC(=O)CCC(=O)c3ccccc3)c
    c12)C(O)=O    		 3-methyl-5-[(4-oxidanylidene-4-phenyl-butanoyl)amino]-1-benzofuran-2-carboxylic acid
    34613
    NFJ
    CHEMBL4586167    		 2 C31 H44 N2 O8 S InChI=1S/C31H44N2O8S/c1-4
    -22(5-2)18-33(42(37,38)25
    -13-11-24(12-14-25)21(3)3
    4)19-28(35)27(17-23-9-7-6
    -8-10-23)32-31(36)41-29-2
    0-40-30-26(29)15-16-39-30
    /h6-14,21-22,26-30,34-35H
    ,4-5,15-20H2,1-3H3,(H,32,
    36)/t21-,26+,27+,28-,29+,
    30-/m1/s1;
    QJTBJHOQMPDSSA-NORYVHHUSA-N    		 CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=
    O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)
    c4ccc(cc4)[C@@H](C)O; C(C)C(CN(CC(C(Cc1c
    cccc1)NC(OC3COC2C3CCO2)=O)O)S(c4ccc(cc4)
    C(C)O)(=O)=O)CC; CCC(CC)CN(C[CH](O)[CH](
    Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[
    S](=O)(=O)c4ccc(cc4)[CH](C)O; CCC(CC)CN(
    C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C
    @@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@
    @H](C)O; CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)
    OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
    34614
    NFK
    CHEMBL3577708
    ZINC000000901361    		 12 C11 H12 N2 O4 InChI=1S/C11H12N2O4/c12-8
    (11(16)17)5-10(15)7-3-1-2
    -4-9(7)13-6-14/h1-4,6,8H,
    5,12H2,(H,13,14)(H,16,17)
    /t8-/m0/s1;
    BYHJHXPTQMMKCA-QMMMGPOBSA-N    		 c1ccc(c(c1)C(=O)CC(C(=O)O)N)NC=O; c1ccc(
    c(c1)C(=O)C[C@@H](C(=O)O)N)NC=O; O=C(O)C
    (CC(c1ccccc1NC=O)=O)N; N[CH](CC(=O)c1ccc
    cc1NC=O)C(O)=O; N[C@@H](CC(=O)c1ccccc1NC
    =O)C(O)=O    		 N'-Formylkynurenine;
    (2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid
    34615
    NFL
    CHEMBL63323
    DB04552
    ZINC000000125031    		 9 C13 H9 F3 N2 O2 InChI=1S/C13H9F3N2O2/c14-
    13(15,16)8-3-1-4-9(7-8)18
    -11-10(12(19)20)5-2-6-17-
    11/h1-7H,(H,17,18)(H,19,2
    0);
    JZFPYUNJRRFVQU-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F; O
    C(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F; FC(F)(
    F)c1cc(ccc1)Nc2ncccc2C(=O)O    		 2-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}NICOTINIC ACID;
    2-[(3-TRIFLUOROMETHYL)PHENYL]AMINO-3-PYRIDINE-CARBOXYLIC ACID
    34616
    NFM
    ZINC000032206129    		 2 C7 H10 N4 O InChI=1S/C7H10N4O/c1-5-10
    -3-6(2-9-4-12)7(8)11-5/h3
    -4H,2H2,1H3,(H,9,12)(H2,8
    ,10,11);
    PVWNFAGYFUUDRC-UHFFFAOYSA-N    		 O=CNCc1cnc(nc1N)C; Cc1ncc(c(n1)N)CNC=O;
    Cc1ncc(CNC=O)c(N)n1    		 N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamide
    34617
    NFN    		 2 C21 H21 N2 O5 S InChI=1S/C21H22N2O5S/c1-4
    -28-13-10-9-11-7-5-6-8-12
    (11)14(13)17(24)22-15-18(
    25)23-16(20(26)27)21(2,3)
    29-19(15)23/h5-10,15-16,1
    9H,4H2,1-3H3,(H,22,24)(H,
    26,27)/p-1/t15-,16+,19-/m
    1/s1;
    GPXLMGHLHQJAGZ-JTDSTZFVSA-M    		 CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@@H]4N(C3
    =O)[C@H](C(S4)(C)C)C(=O)[O-]; CCOc1ccc2c
    cccc2c1C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O
    )[O-]; O=C([O-])C3N4C(=O)C(NC(=O)c2c1ccc
    cc1ccc2OCC)C4SC3(C)C; CCOc1ccc2ccccc2c1C
    (=O)N[CH]3[CH]4SC(C)(C)[CH](N4C3=O)C([O-
    ])=O; CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]
    4SC(C)(C)[C@@H](N4C3=O)C([O-])=O    		 6-[[(2-ETHOXY-1-NAPHTHALENYL)CARBONYL]AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE
    34618
    NFO    		 2 C3 H2 Fe N Ni O3 InChI=1S/CN.2CHO.Fe.Ni.O/
    c3*1-2;;;/h;2*1H;;;;
    FQZPNHHVQDQMNS-UHFFFAOYSA-N    		 [Ni]O[Fe@](C=O)(C=O)C#N; [Ni]O[Fe](C=O)(
    C=O)C#N; C(=O)[Fe](C=O)(C#N)O[Ni]    		 NI-FE OXIDIZED ACTIVE CENTER
    34619
    NFP    		 0 C17 H19 N O2 S InChI=1S/C17H19NO2S/c18-1
    6(12-11-15-7-3-1-4-8-15)1
    3-14-21(19,20)17-9-5-2-6-
    10-17/h1-10,13-14,16H,11-
    12,18H2/t16-/m0/s1;
    ZPXIQFOUPUVVPU-INIZCTEOSA-N    		 N[CH](CCc1ccccc1)C=C[S](=O)(=O)c2ccccc2;
    c1ccc(cc1)CC[C@@H](/C=C/S(=O)(=O)c2cccc
    c2)N; N[C@@H](CCc1ccccc1)/C=C/[S](=O)(=O
    )c2ccccc2; O=S(=O)(/C=C/C(N)CCc1ccccc1)c
    2ccccc2; c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccc
    cc2)N    		 (1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine
    34620
    NFQ    		 10 C5 H8 N2 O4 InChI=1S/C5H8N2O4/c6-2-7-
    3(5(10)11)1-4(8)9/h2-3H,1
    H2,(H2,6,7)(H,8,9)(H,10,1
    1)/t3-/m0/s1;
    XTPIFIMCFHNJOH-VKHMYHEASA-N    		 [H]/N=C/N[C@@H](CC(=O)O)C(=O)O; OC(=O)C[
    CH](NC=N)C(O)=O; OC(=O)C[C@H](NC=N)C(O)=
    O; O=C(O)C(NC=[N@H])CC(=O)O; C(C(C(=O)O)
    NC=N)C(=O)O    		 N-[(E)-iminomethyl]-L-aspartic acid;
    N-formimino-L-Aspartate
    34621
    NFR    		 1 C3 H2 Fe N Ni O2 InChI=1S/CN.2CHO.Fe.Ni/c3
    *1-2;;/h;2*1H;;;
    WWDMWDTTWHCODG-UHFFFAOYSA-N    		 N#C[Fe]([Ni])(C=O)C=O; C(=O)[Fe](C=O)(C#
    N)[Ni]; [Ni]|[Fe](C=O)(C=O)C#N    		 NI-FE REDUCED ACTIVE CENTER
    34622
    NFS    		 9 Fe4 Ni S5 InChI=1S/4Fe.Ni.5S;
    DHBVHUGSWMHFLY-UHFFFAOYSA-N    		 S1[Fe][S]2[Fe]3[S]4[Fe]2[S]5[Fe]4[S]3[Ni
    ]51; [Ni]S[Fe]S[Fe]1S[Fe]S[Fe]S1; S1[Fe]
    [S]2[Fe]3[S@@]4[Ni]1[S@]5[Fe]4[S]3[Fe]52    		 FE(4)-NI(1)-S(5) CLUSTER
    34623
    NFT
    DB08270
    ZINC000016051593    		 1 C22 H29 F3 N4 O3 S InChI=1S/C22H29F3N4O3S/c1
    -14(2)13-19(21(30)28-12-1
    1-26)29-20(22(23,24)25)17
    -5-3-15(4-6-17)16-7-9-18(
    10-8-16)33(27,31)32/h3-10
    ,14,19-20,29H,11-13,26H2,
    1-2H3,(H,28,30)(H2,27,31,
    32)/t19-,20-/m0/s1;
    QPXXBNKMAHUXBB-PMACEKPBSA-N    		 CC(C)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S]
    (N)(=O)=O)C(F)(F)F)C(=O)NCCN; CC(C)C[C@H
    ](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](N)(=O)
    =O)C(F)(F)F)C(=O)NCCN; CC(C)C[C@@H](C(=O
    )NCCN)N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(
    =O)N)C(F)(F)F; O=S(=O)(N)c2ccc(c1ccc(cc1
    )C(NC(C(=O)NCCN)CC(C)C)C(F)(F)F)cc2; CC(
    C)CC(C(=O)NCCN)NC(c1ccc(cc1)c2ccc(cc2)S(
    =O)(=O)N)C(F)(F)F    		 N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE
    34624
    NFU    		 50 C3 H Fe N2 Ni O InChI=1S/2CN.CHO.Fe.Ni/c3
    *1-2;;/h;;1H;;;
    QCZROEOIPZWDEO-UHFFFAOYSA-N    		 [Ni]|[Fe](C=O)(C#N)C#N; N#C[Fe]([Ni])(C#
    N)C=O; C(=O)[Fe](C#N)(C#N)[Ni]    		 formyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni);
    NI-FE REDUCED ACTIVE CENTER
    34625
    NFV    		 25 C3 Fe N2 Ni O2 InChI=1S/2CN.CO.Fe.Ni.O/c
    3*1-2;;;;
    MPQMGFDSXFFIQL-UHFFFAOYSA-N    		 C(#N)[Fe](C#N)(C#O)O[Ni]; [Ni]O[Fe](|[C-
    ]#[O+])(C#N)C#N    		 NI-FE OXIDIZED ACTIVE CENTER
    34626
    NFW
    ZINC000098209220    		 4 C27 H28 N2 O8 InChI=1S/C27H28N2O8/c1-29
    (14-17-5-2-3-7-21(17)26(3
    2)28-13-19-6-4-12-35-19)1
    5-18-8-10-22-25(24(18)27(
    33)34)36-16-20(37-22)9-11
    -23(30)31/h2-8,10,12,20H,
    9,11,13-16H2,1H3,(H,28,32
    )(H,30,31)(H,33,34)/t20-/
    m0/s1;
    AXAHDWKRRRPCME-FQEVSTJZSA-N    		 CN(Cc1ccccc1C(=O)NCc2ccco2)Cc3ccc4c(c3C(
    =O)O)OC[C@@H](O4)CCC(=O)O; CN(Cc1ccccc1C
    (=O)NCc2occc2)Cc3ccc4O[CH](CCC(O)=O)COc4
    c3C(O)=O; CN(Cc1ccccc1C(=O)NCc2ccco2)Cc3
    ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O; O=C(NCc1
    occc1)c2ccccc2CN(Cc4ccc3OC(CCC(=O)O)COc3
    c4C(=O)O)C; CN(Cc1ccccc1C(=O)NCc2occc2)C
    c3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O    		 (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    34627
    NFX
    CHEMBL113334
    ZINC000001278767    		 1 C17 H17 Cl F N3 O3 InChI=1S/C17H17ClFN3O3/c1
    8-13-14-10(5-12(19)15(13)
    21-4-3-8(20)6-21)16(23)11
    (17(24)25)7-22(14)9-1-2-9
    /h5,7-9H,1-4,6,20H2,(H,24
    ,25)/t8-/m1/s1;
    QGPKADBNRMWEQR-MRVPVSSYSA-N    		 N[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4
    )c3c2Cl)C(O)=O; c1c2c(c(c(c1F)N3CCC(C3)N
    )Cl)N(C=C(C2=O)C(=O)O)C4CC4; Fc2c(c(Cl)c
    1N(C=C(C(=O)O)C(=O)c1c2)C3CC3)N4CCC(N)C4
    ; N[CH]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4
    )c3c2Cl)C(O)=O; c1c2c(c(c(c1F)N3CC[C@H](
    C3)N)Cl)N(C=C(C2=O)C(=O)O)C4CC4    		 7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;
    Clinafloxacin
    34628
    NFZ
    CHEMBL869
    DB00336
    ZINC000000897369    		 11 C6 H6 N4 O4 InChI=1S/C6H6N4O4/c7-6(11
    )9-8-3-4-1-2-5(14-4)10(12
    )13/h1-3H,(H3,7,9,11)/b8-
    3+;
    IAIWVQXQOWNYOU-FPYGCLRLSA-N    		 NC(=O)N\N=C\c1oc(cc1)[N+]([O-])=O; c1cc(
    oc1C=NNC(=O)N)[N+](=O)[O-]; c1cc(oc1\C=N
    \NC(=O)N)[N+](=O)[O-]; NC(=O)NN=Cc1oc(cc
    1)[N+]([O-])=O; O=[N+]([O-])c1oc(/C=N/NC
    (=O)N)cc1    		 NITROFURAZONE;
    5-NITRO-2-FURALDEHYDE SEMICARBAZONE
    34629
    NG0
    CHEMBL270190
    DB06274
    ZINC000003802417    		 1 C25 H32 N2 O4 InChI=1S/C25H32N2O4/c1-18
    -16-27(12-11-25(18,2)21-9
    -6-10-22(28)14-21)17-20(2
    4(31)26-15-23(29)30)13-19
    -7-4-3-5-8-19/h3-10,14,18
    ,20,28H,11-13,15-17H2,1-2
    H3,(H,26,31)(H,29,30)/t18
    -,20-,25+/m0/s1;
    UPNUIXSCZBYVBB-JVFUWBCBSA-N    		 C[C@H]1CN(CC[C@@]1(C)c2cccc(O)c2)C[C@H](
    Cc3ccccc3)C(=O)NCC(O)=O; O=C(O)CNC(=O)C(
    Cc1ccccc1)CN1CCC(C)(C(C)C1)c1cccc(O)c1;
    C[C@H]1CN(CC[C@@]1(C)c2cccc(c2)O)C[C@H](
    Cc3ccccc3)C(=O)NCC(=O)O; C[CH]1CN(CC[C]1
    (C)c2cccc(O)c2)C[CH](Cc3ccccc3)C(=O)NCC(
    O)=O; CC1CN(CCC1(C)c2cccc(c2)O)CC(Cc3ccc
    cc3)C(=O)NCC(=O)O    		 N-[(2S)-2-{[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl}-3-phenylpropanoyl]glycine;
    Alvimopan
    34630
    NG1
    ZINC000006186566    		 3 C8 H16 N O9 P InChI=1S/C8H16NO9P/c1-3(1
    1)9-5-7(13)6(12)4(2-10)17
    -8(5)18-19(14,15)16/h4-8,
    10,12-13H,2H2,1H3,(H,9,11
    )(H2,14,15,16)/t4-,5-,6+,
    7-,8-/m1/s1;
    FZLJPEPAYPUMMR-JAJWTYFOSA-N    		 O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)O; CC(
    =O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P
    ](O)(O)=O; CC(=O)NC1C(C(C(OC1OP(=O)(O)O)
    CO)O)O; CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)
    [C@@H](CO)O[C@@H]1O[P](O)(O)=O; CC(=O)N[
    C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O
    )O)CO)O)O    		 2-acetamido-2-deoxy-1-O-phosphono-alpha-D-galactopyranose;
    N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE;
    N-acetyl-1-O-phosphono-alpha-D-galactosamine;
    2-acetamido-2-deoxy-1-O-phosphono-alpha-D-galactose;
    2-acetamido-2-deoxy-1-O-phosphono-D-galactose;
    2-acetamido-2-deoxy-1-O-phosphono-galactose
    34631
    NG2
    CHEMBL4125960
    ZINC000098209221    		 1 C29 H30 F3 N5 O2 InChI=1S/C29H30F3N5O2/c1-
    3-36-12-14-37(15-13-36)18
    -21-6-7-22(17-24(21)29(30
    ,31)32)35-28(38)20-5-4-19
    (2)26(16-20)39-25-9-11-34
    -27-23(25)8-10-33-27/h4-1
    1,16-17H,3,12-15,18H2,1-2
    H3,(H,33,34)(H,35,38);
    SMPGEBOIKULBCT-UHFFFAOYSA-N    		 FC(F)(F)c4cc(NC(=O)c3ccc(c(Oc2ccnc1nccc1
    2)c3)C)ccc4CN5CCN(CC)CC5; CCN1CCN(CC1)Cc
    2ccc(cc2C(F)(F)F)NC(=O)c3ccc(c(c3)Oc4ccn
    c5c4cc[nH]5)C; CCN1CCN(CC1)Cc2ccc(NC(=O)
    c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F
    )F    		 N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
    34632
    NG3    		 1 C10 H17 N6 O12 P3 InChI=1S/C10H17N6O12P3/c1
    1-4-1-6(16-3-13-7-8(16)14
    -10(12)15-9(7)17)26-5(4)2
    -25-30(21,22)28-31(23,24)
    27-29(18,19)20/h3-6H,1-2,
    11H2,(H,21,22)(H,23,24)(H
    2,18,19,20)(H3,12,14,15,1
    7)/t4-,5+,6+/m0/s1;
    ILTYANYMUGEMNF-KVQBGUIXSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP
    (=O)(O)O)N)NC(=NC2=O)N; C=2(N)Nc1n(cnc1C
    (N=2)=O)C3CC(N)C(COP(O)(=O)OP(O)(=O)OP(O
    )(O)=O)O3; c1nc2c(n1[C@H]3C[C@@H]([C@H](
    O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N)NC(=N
    C2=O)N; N[CH]1C[CH](O[CH]1CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)N
    c23; N[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N
    )Nc23    		 3'-amino-2',3'-dideoxyguanosine 5'-(tetrahydrogen triphosphate);
    3'-amino-dGTP
    34633
    NG4
    CHEMBL4448856    		 2 C29 H40 N2 O9 S InChI=1S/C29H40N2O9S/c1-1
    9(2)15-31(41(36,37)22-10-
    8-21(9-11-22)26(34)17-32)
    16-25(33)24(14-20-6-4-3-5
    -7-20)30-29(35)40-27-18-3
    9-28-23(27)12-13-38-28/h3
    -11,19,23-28,32-34H,12-18
    H2,1-2H3,(H,30,35)/t23-,2
    4-,25+,26+,27-,28+/m0/s1;
    PRPRGSSTKWEYGS-WBKISLEQSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C
    @H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc
    (cc4)[C@@H](CO)O; CC(C)CN(C[CH](O)[CH](C
    c1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S
    ](=O)(=O)c4ccc(cc4)[CH](O)CO; CC(CN(CC(C
    (Cc1ccccc1)NC(OC3COC2C3CCO2)=O)O)S(c4ccc
    (cc4)C(CO)O)(=O)=O)C; CC(C)CN(CC(C(Cc1cc
    ccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4cc
    c(cc4)C(CO)O; CC(C)CN(C[C@@H](O)[C@H](Cc
    1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23
    )[S](=O)(=O)c4ccc(cc4)[C@H](O)CO    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
    34634
    NG5
    CHEMBL4643964    		 2 C28 H24 F N7 O2 InChI=1S/C28H24FN7O2/c1-2
    -38-19-9-10-23(32-16-19)2
    7-35-34-26(36(27)24-8-4-3
    -6-21(24)29)17-14-18(15-1
    7)33-28(37)20-11-13-30-22
    -7-5-12-31-25(20)22/h3-13
    ,16-18H,2,14-15H2,1H3,(H,
    33,37)/t17-,18-;
    VQDCXZLOFBIDTL-IYARVYRRSA-N    		 CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)N
    C(=O)c5ccnc6c5nccc6; CCOc1ccc(nc1)c2nnc(
    [CH]3C[CH](C3)NC(=O)c4ccnc5cccnc45)n2c6c
    cccc6F; CCOc1ccc(nc1)c2nnc([C@H]3C[C@@H]
    (C3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6F    		 ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
    34635
    NG6
    DB02186
    ZINC000004096360    		 10 C8 H15 N O9 S InChI=1S/C8H15NO9S/c1-3(1
    0)9-5-7(12)6(11)4(18-8(5)
    13)2-17-19(14,15)16/h4-8,
    11-13H,2H2,1H3,(H,9,10)(H
    ,14,15,16)/t4-,5-,6+,7-,8
    -/m1/s1;
    WJFVEEAIYIOATH-JAJWTYFOSA-N    		 O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O; CC
    (=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O; CC(=
    O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS
    (=O)(=O)O)O)O; CC(=O)N[CH]1[CH](O)O[CH](
    CO[S](O)(=O)=O)[CH](O)[CH]1O; CC(=O)N[C@
    H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@H](O
    )[C@@H]1O    		 2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose;
    N-ACETYL-D-GALACTOSAMINE 6-SULFATE;
    N-acetyl-6-O-sulfo-beta-D-galactosamine;
    2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactose;
    2-acetamido-2-deoxy-6-O-sulfo-D-galactose;
    2-acetamido-2-deoxy-6-O-sulfo-galactose
    34636
    NG7
    CHEMBL2148124    		 2 C31 H31 F3 N6 O2 S InChI=1S/C31H31F3N6O2S/c1
    -2-39-12-14-40(15-13-39)1
    8-22-8-9-23(17-24(22)31(3
    2,33)34)35-28(42)21-5-3-4
    -20(16-21)25-10-11-26-29(
    36-25)43-30(37-26)38-27(4
    1)19-6-7-19/h3-5,8-11,16-
    17,19H,2,6-7,12-15,18H2,1
    H3,(H,35,42)(H,37,38,41);
    VTWWRKFUHCSCEW-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1CN2CCN(CC)CC2)NC(=O)c6c
    c(c3nc4sc(nc4cc3)NC(=O)C5CC5)ccc6; CCN1C
    CN(CC1)Cc2ccc(NC(=O)c3cccc(c3)c4ccc5nc(N
    C(=O)C6CC6)sc5n4)cc2C(F)(F)F; CCN1CCN(CC
    1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3cccc(c3)c4c
    cc5c(n4)sc(n5)NC(=O)C6CC6    		 3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromet hyl)phenyl}benzamide;
    HG-7-85-01
    34637
    NG8    		 1 C16 H21 B F2 N3 O InChI=1S/C16H21BF2N3O/c1-
    4-20-16(23)8-7-13-5-6-14-
    10-15-11(2)9-12(3)21(15)1
    7(18,19)22(13)14/h5-6,9H,
    4,7-8,10H2,1-3H3,(H,20,23
    )/q-1;
    QWVZNTQOZDNYPL-UHFFFAOYSA-N    		 CCNC(=O)CCc1ccc2Cc3n(c(C)cc3C)[B-](F)(F)
    n12; [B-]1(n2c(cc(c2Cc3n1c(cc3)CCC(=O)NC
    C)C)C)(F)F    		 3-[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]-~{N}-ethyl-propanamide
    34638
    NG9    		 1 C24 H35 Cl2 N3 O3 InChI=1S/C24H35Cl2N3O3/c1
    -22(2)15-24(16-23(3,4)32-
    22,28-19-7-5-18(26)6-8-19
    )21(31)29-11-9-17(10-12-2
    9)14-27-20(30)13-25/h5-8,
    17,28H,9-16H2,1-4H3,(H,27
    ,30);
    OGBRCEYKNZIXFY-UHFFFAOYSA-N    		 CC1(C)CC(CC(C)(C)O1)(Nc2ccc(Cl)cc2)C(=O)
    N3CCC(CC3)CNC(=O)CCl; CC1(CC(CC(O1)(C)C)
    (C(=O)N2CCC(CC2)CNC(=O)CCl)Nc3ccc(cc3)Cl
    )C    		 2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]-2,2,6,6-tetramethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
    34639
    NGA
    CHEMBL39064
    ZINC000003861733    		 22 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5-,6+,7
    -,8-/m1/s1;
    OVRNDRQMDRJTHS-JAJWTYFOSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1
    O; CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](
    O)[C@@H]1O; O=C(NC1C(O)C(O)C(OC1O)CO)C;
    CC(=O)NC1C(C(C(OC1O)CO)O)O; CC(=O)N[C@@H
    ]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O    		 2-acetamido-2-deoxy-beta-D-galactopyranose;
    N-acetyl-beta-D-galactosamine;
    2-acetamido-2-deoxy-beta-D-galactose;
    2-acetamido-2-deoxy-D-galactose;
    2-acetamido-2-deoxy-galactose;
    N-ACETYL-D-GALACTOSAMINE
    34640
    NGB
    ZINC000098209222    		 1 C18 H25 N O13 InChI=1S/C18H25NO13/c20-5
    -9-11(21)13(23)15(25)17(3
    1-9)29-6-10-12(22)14(24)1
    6(26)18(32-10)30-8-3-1-7(
    2-4-8)19(27)28/h1-4,9-18,
    20-26H,5-6H2/t9-,10-,11-,
    12-,13+,14+,15-,16-,17-,1
    8-/m1/s1;
    ISCYUJSLZREARS-NNUBVHJDSA-N    		 c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H
    ]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([
    C@@H]([C@H](O3)CO)O)O)O)O)O)O; OC[C@H]1O
    [C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)[N+]([
    O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O
    )[C@@H](O)[C@@H]1O; c1cc(ccc1[N+](=O)[O-
    ])OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)
    O)O)O; OC[CH]1O[CH](OC[CH]2O[CH](Oc3ccc(
    cc3)[N+]([O-])=O)[CH](O)[CH](O)[CH]2O)[C
    H](O)[CH](O)[CH]1O; [O-][N+](=O)c3ccc(OC
    1OC(C(O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)cc
    3    		 4-nitrophenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside;
    P-NITROPHENYL-GENTIOBIOSIDE
    34641
    NGC
    ZINC000004096098    		 31 C11 H19 N O10 InChI=1S/C11H19NO10/c13-2
    -5(16)8(18)9-7(12-6(17)3-
    14)4(15)1-11(21,22-9)10(1
    9)20/h4-5,7-9,13-16,18,21
    H,1-3H2,(H,12,17)(H,19,20
    )/t4-,5+,7+,8+,9+,11+/m0/
    s1;
    FDJKUWYYUZCUJX-VTERZIIISA-N    		 OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@
    H](O)[C@H]1NC(=O)CO)C(O)=O; C1[C@@H]([C@
    H]([C@@H](O[C@]1(C(=O)O)O)[C@@H]([C@@H](
    CO)O)O)NC(=O)CO)O; C1C(C(C(OC1(C(=O)O)O)
    C(C(CO)O)O)NC(=O)CO)O; OC[CH](O)[CH](O)[
    CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)=O
    ; O=C(O)C1(O)OC(C(NC(=O)CO)C(O)C1)C(O)C(
    O)CO    		 N-glycolyl-alpha-neuraminic acid;
    N-glycolylneuraminic acid;
    sialic acid;
    3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
    34642
    NGD
    ZINC000058651003    		 4 C21 H28 N7 O15 P2 InChI=1S/C21H27N7O15P2/c2
    2-16(33)8-2-1-3-27(4-8)19
    -14(31)12(29)9(41-19)5-39
    -44(35,36)43-45(37,38)40-
    6-10-13(30)15(32)20(42-10
    )28-7-24-11-17(28)25-21(2
    3)26-18(11)34/h1-4,7,9-10
    ,12-15,19-20,29-32H,5-6H2
    ,(H6-,22,23,25,26,33,34,3
    5,36,37,38)/p+1/t9-,10-,1
    2-,13-,14-,15-,19-,20-/m1
    /s1;
    NCFRZZVNRVEQJK-NAJQWHGHSA-O    		 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P@@]
    (O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](
    O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N)[C@@H](
    O)[C@H]2O; c1cc(c[n+](c1)C2C(C(C(O2)COP(
    =O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(
    NC5=O)N)O)O)O)O)C(=O)N; NC(=O)c1ccc[n+](
    c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[
    CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)NC(=N
    c45)N)[CH](O)[CH]2O; c1cc(c[n+](c1)[C@H]
    2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P
    @@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3
    )n4cnc5c4N=C(NC5=O)N)O)O)O)O)C(=O)N    		 3-(AMINOCARBONYL)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)-3,4-DIHYD ROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-3,4-DIHYDROXYTETRAHYDROFURAN-2- YL]PYRIDINIUM;
    NICOTINAMIDE GUANINE DINUCLEOTIDE
    34643
    NGE
    CHEMBL496421
    ZINC000004096097    		 6 C11 H19 N O10 InChI=1S/C11H19NO10/c13-2
    -5(16)8(18)9-7(12-6(17)3-
    14)4(15)1-11(21,22-9)10(1
    9)20/h4-5,7-9,13-16,18,21
    H,1-3H2,(H,12,17)(H,19,20
    )/t4-,5+,7+,8+,9+,11-/m0/
    s1;
    FDJKUWYYUZCUJX-AJKRCSPLSA-N    		 C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[
    C@@H]([C@@H](CO)O)O)NC(=O)CO)O; OC[C@@H]
    (O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C
    @H]1NC(=O)CO)C(O)=O; C1C(C(C(OC1(C(=O)O)
    O)C(C(CO)O)O)NC(=O)CO)O; OC[CH](O)[CH](O
    )[CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)
    =O; O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)CO)
    C(O)C1    		 N-glycolyl-beta-neuraminic acid;
    N-glycolylneuraminic acid;
    sialic acid
    34644
    NGF
    ZINC000095920519    		 2 C11 H19 N O10 InChI=1S/C11H19NO10/c13-2
    -6(17)9(19)10(20)8(12-7(1
    8)3-14)4(15)1-5(16)11(21)
    22/h4,6,8-10,13-15,17,19-
    20H,1-3H2,(H,12,18)(H,21,
    22)/t4-,6+,8+,9+,10+/m0/s
    1;
    SUHQNCLNRUAGOO-KQCZLNONSA-N    		 C([C@@H]([C@H]([C@H]([C@@H]([C@@H](CO)O)
    O)O)NC(=O)CO)O)C(=O)C(=O)O; OC[C@@H](O)[
    C@@H](O)[C@H](O)[C@H](NC(=O)CO)[C@@H](O)
    CC(=O)C(O)=O; OC[CH](O)[CH](O)[CH](O)[CH
    ](NC(=O)CO)[CH](O)CC(=O)C(O)=O; C(C(C(C(
    C(C(CO)O)O)O)NC(=O)CO)O)C(=O)C(=O)O; O=C
    (O)C(=O)CC(O)C(NC(=O)CO)C(O)C(O)C(O)CO    		 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-D-galacto-non-2-ulosonic acid;
    N-glycolylneuraminic acid, ketone form
    34645
    NGH
    CHEMBL311932
    DB08271
    ZINC000003818629    		 12 C13 H20 N2 O5 S InChI=1S/C13H20N2O5S/c1-1
    0(2)8-15(9-13(16)14-17)21
    (18,19)12-6-4-11(20-3)5-7
    -12/h4-7,10,17H,8-9H2,1-3
    H3,(H,14,16);
    JIRXORZYIXSWOB-UHFFFAOYSA-N    		 CC(C)C[N@](CC(=O)NO)S(=O)(=O)c1ccc(cc1)O
    C; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)CC(=O
    )NO; O=C(NO)CN(S(=O)(=O)c1ccc(OC)cc1)CC(
    C)C; CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(cc1
    )OC    		 N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID
    34646
    NGI
    CHEMBL331372
    ZINC000003918045    		 4 C23 H29 N7 O6 InChI=1S/C23H29N7O6/c1-2-
    25-21(35)18-16(33)17(34)2
    2(36-18)30-11-27-15-19(24
    )28-23(29-20(15)30)26-10-
    9-13-5-3-12(4-6-13)7-8-14
    (31)32/h3-6,11,16-18,22,3
    3-34H,2,7-10H2,1H3,(H,25,
    35)(H,31,32)(H3,24,26,28,
    29)/t16-,17+,18-,22+/m0/s
    1;
    PAOANWZGLPPROA-RQXXJAGISA-N    		 CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c
    (N)nc(NCCc4ccc(CCC(O)=O)cc4)nc23; CCNC(=
    O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n
    c(nc3N)NCCc4ccc(cc4)CCC(=O)O)O)O; CCNC(=
    O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(
    N)nc(NCCc4ccc(CCC(O)=O)cc4)nc23; CCNC(=O
    )C1C(C(C(O1)n2cnc3c2nc(nc3N)NCCc4ccc(cc4
    )CCC(=O)O)O)O    		 2-[P-(2-CARBOXYETHYL)PHENYLETHYL-AMINO]-5'-N-ETHYLCARBOXAMIDO ADENOSINE
    34647
    NGJ
    CHEMBL2414051    		 2 C11 H12 N2 O InChI=1S/C11H12N2O/c1-2-7
    -6-9-8(11(14)13-7)4-3-5-1
    0(9)12/h3-6H,2,12H2,1H3,(
    H,13,14);
    RCAAJXYONDUGJS-UHFFFAOYSA-N    		 O=C1c2cccc(c2C=C(N1)CC)N; CCC1=Cc2c(N)cc
    cc2C(=O)N1; CCC1=Cc2c(cccc2N)C(=O)N1    		 5-amino-3-ethylisoquinolin-1(2H)-one
    34648
    NGK
    DB04492
    ZINC000030160238    		 3 C8 H15 N O9 S InChI=1S/C8H15NO9S/c1-3(1
    1)9-5-6(12)7(18-19(14,15)
    16)4(2-10)17-8(5)13/h4-8,
    10,12-13H,2H2,1H3,(H,9,11
    )(H,14,15,16)/t4-,5-,6-,7
    +,8+/m1/s1;
    WHCJUIFHMJFEFZ-YQXRAVKXSA-N    		 CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[
    S](O)(=O)=O)[C@@H]1O; O=S(=O)(O)OC1C(OC(
    O)C(NC(=O)C)C1O)CO; CC(=O)N[CH]1[CH](O)O
    [CH](CO)[CH](O[S](O)(=O)=O)[CH]1O; CC(=O
    )NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O; CC(=O)N
    [C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)OS
    (=O)(=O)O)O    		 2-acetamido-2-deoxy-4-O-sulfo-alpha-D-galactopyranose;
    2-(ACETYLAMINO)-2-DEOXY-4-O-SULFO-ALPHA-D-GALACTOPYRANOSE;
    N-acetyl-4-O-sulfo-alpha-D-galactosamine;
    2-acetamido-2-deoxy-4-O-sulfo-alpha-D-galactose;
    2-acetamido-2-deoxy-4-O-sulfo-D-galactose;
    2-acetamido-2-deoxy-4-O-sulfo-galactose
    34649
    NGL
    DB01872    		 0 C8 H15 N O9 S InChI=1/C8H15NO9S/c1-3(11
    )9-5-6(12)7(18-19(14,15)1
    6)4(2-10)17-8(5)13/h4-8,1
    0,12-13H,2H2,1H3,(H,9,11)
    (H,14,15,16)/t4-,5-,6-,7+
    ,8-/m1/s1/f/h9,14H;
    WHCJUIFHMJFEFZ-QUMDZLEQDD    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O
    )CO)OS(=O)(=O)O)O; O=S(=O)(O)OC1C(OC(O)C
    (NC(=O)C)C1O)CO; CC(=O)N[CH]1[CH](O)O[CH
    ](CO)[CH](O[S](O)(=O)=O)[CH]1O; CC(=O)N[
    C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)
    =O)[C@@H]1O; CC(=O)NC1C(C(C(OC1O)CO)OS(=
    O)(=O)O)O    		 ACETYLGALACTOSAMINE-4-SULFATE
    34650
    NGM
    CHEMBL504459
    DB20882
    ZINC000085540240    		 0 C39 H49 N O16 InChI=1S/C39H49NO16/c1-14
    -32(49-7)39(4,52-10)33(50
    -8)36(53-14)54-19-13-37(2
    ,48)24(34(47)51-9)15-11-1
    6-21(27(43)20(15)19)28(44
    )22-18(41)12-17-30(23(22)
    26(16)42)55-35-29(45)25(4
    0(5)6)31(46)38(17,3)56-35
    /h11-12,14,19,24-25,29,31
    -33,35-36,41,43,45-46,48H
    ,13H2,1-10H3/t14-,19-,24-
    ,25-,29-,31+,32-,33-,35+,
    36-,37-,38+,39+/m0/s1;
    KGTDRFCXGRULNK-JYOBTZKQSA-N    		 CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(
    O)[C@H](C(=O)OC)c3cc4C(=O)c5c6O[C@@H]7O[
    C@@](C)([C@H](O)[C@H]([C@@H]7O)N(C)C)c6c
    c(O)c5C(=O)c4c(O)c23)[C@H](OC)[C@]1(C)OC
    ; CO[CH]1[CH](C)O[CH](O[CH]2C[C](C)(O)[C
    H](C(=O)OC)c3cc4C(=O)c5c6O[CH]7O[C](C)([
    CH](O)[CH]([CH]7O)N(C)C)c6cc(O)c5C(=O)c4
    c(O)c23)[CH](OC)[C]1(C)OC; O=C(OC)C7c4c(
    c(O)c5C(=O)c3c(O)cc1c(OC2OC1(C(O)C(N(C)C
    )C2O)C)c3C(=O)c5c4)C(OC6OC(C)C(OC)C(OC)(
    C)C6OC)CC7(O)C; CC1C(C(C(C(O1)OC2CC(C(c3
    c2c(c4c(c3)C(=O)c5c(c(cc6c5OC7C(C(C(C6(O
    7)C)O)N(C)C)O)O)C4=O)O)C(=O)OC)(C)O)OC)(
    C)OC)OC; C[C@H]1[C@@H]([C@@]([C@H]([C@@H
    ](O1)O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(
    =O)c5c(c(cc6c5O[C@H]7[C@H]([C@@H]([C@H](
    [C@@]6(O7)C)O)N(C)C)O)O)C4=O)O)C(=O)OC)(
    C)O)OC)(C)OC)OC    		 NOGALAMYCIN
    34651
    NGN
    CHEMBL1160819    		 0 N InChI=1/H3N/h1H3;
    QGZKDVFQNNGYKY-UHFFFAOYAF    		 N; [N]; [NH4+] NITROGEN
    34652
    NGO    		 8 C8 H14 N O5 InChI=1S/C8H13NO5/c1-3-9-
    5-7(12)6(11)4(2-10)14-8(5
    )13-3/h4-8,10-12H,2H2,1H3
    /p+1/t4-,5-,6-,7-,8+/m1/s
    1;
    PDBSWNMXMILYCQ-PVFLNQBWSA-O    		 CC1=[NH+]C2C(C(C(OC2O1)CO)O)O; CC1=[NH+]
    [C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)CO)
    O)O; CC1=[NH+][CH]2[CH](O)[CH](O)[CH](CO
    )O[CH]2O1; CC1=[NH+][C@@H]2[C@@H](O)[C@H
    ](O)[C@@H](CO)O[C@@H]2O1; O1C(=[NH+]C2C(
    O)C(O)C(OC12)CO)C    		 2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-GLUCOPYRANOSO)[2,1-D]-1,3-OXAZOLE;
    N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE
    34653
    NGP    		 0 C39 H52 N O16 InChI=1S/C39H51NO16/c1-14
    -32(49-7)39(4,52-10)33(50
    -8)36(53-14)54-19-13-37(2
    ,48)24(34(47)51-9)15-11-1
    6-21(27(43)20(15)19)28(44
    )22-18(41)12-17-30(23(22)
    26(16)42)55-35-29(45)25(4
    0(5)6)31(46)38(17,3)56-35
    /h11-12,14,16,19-20,24-25
    ,29,31-33,35-36,41,43,45-
    46,48H,13H2,1-10H3/p+1/t1
    4-,16-,19-,20-,24-,25-,29
    -,31+,32-,33-,35+,36-,37-
    ,38+,39+/m0/s1;
    NXHOGSUAUGLOER-JRDTZGCNSA-O    		 CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(
    O)[C@H](C(=O)OC)C3=C[C@@H]4C(=O)c5c6O[C@
    @H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)[NH
    +](C)C)c6cc(O)c5C(=O)C4=C(O)[C@H]23)[C@H
    ](OC)[C@]1(C)OC; C[C@H]1[C@@H]([C@@]([C@
    H]([C@@H](O1)O[C@H]2C[C@]([C@@H](C3=CC4C
    (=O)c5c(c(cc6c5O[C@H]7[C@H]([C@@H]([C@H]
    ([C@@]6(O7)C)O)[NH+](C)C)O)O)C(=O)C4=C(C
    23)O)C(=O)OC)(C)O)OC)(C)OC)OC; CC1C(C(C(
    C(O1)OC2CC(C(C3=CC4C(=O)c5c(c(cc6c5OC7C(
    C(C(C6(O7)C)O)[NH+](C)C)O)O)C(=O)C4=C(C2
    3)O)C(=O)OC)(C)O)OC)(C)OC)OC; CO[CH]1[CH
    ](C)O[CH](O[CH]2C[C](C)(O)[CH](C(=O)OC)C
    3=C[CH]4C(=O)c5c6O[CH]7O[C](C)([CH](O)[C
    H]([CH]7O)[NH+](C)C)c6cc(O)c5C(=O)C4=C(O
    )[CH]23)[CH](OC)[C]1(C)OC; O=C(OC)C3C1=C
    C7C(=C(O)C1C(OC2OC(C)C(OC)C(OC)(C)C2OC)C
    C3(O)C)C(=O)c6c(O)cc4c(OC5OC4(C(O)C(C5O)
    [NH+](C)C)C)c6C7=O    		 NOGALAMYCIN (PROTONATED FORM)
    34654
    NGQ
    CHEMBL1256283
    ZINC000001529598    		 2 C6 H11 N3 O4 InChI=1S/C6H11N3O4/c7-6(8
    )9-3(5(12)13)1-2-4(10)11/
    h3H,1-2H2,(H,10,11)(H,12,
    13)(H4,7,8,9)/t3-/m0/s1;
    RHVVRMJOHATSPD-VKHMYHEASA-N    		 NC(=N)N[C@@H](CCC(O)=O)C(O)=O; O=C(O)C(N
    C(=[N@H])N)CCC(=O)O; [H]/N=C(\N)/N[C@@H]
    (CCC(=O)O)C(=O)O; NC(=N)N[CH](CCC(O)=O)C
    (O)=O; C(CC(=O)O)C(C(=O)O)NC(=N)N    		 N-carbamimidoyl-L-glutamic acid;
    N-Guanidino-L-Glutamate
    34655
    NGR    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)7(17)8(18)12(22-3)
    23-10-6(16)4(2-14)21-11(2
    0)9(10)19/h3-20H,1-2H2/t3
    -,4-,5-,6-,7+,8-,9-,10+,1
    1+,12-/m1/s1;
    QIGJYVCQYDKYDW-NMCXEIBESA-N    		 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)O[CH](C
    O)[CH]2O)[CH](O)[CH](O)[CH]1O; C(C1C(C(C
    (C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O; OC
    [C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O
    [C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]
    1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1
    )O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O
    2)CO)O)O)O)O)O; O(C1C(O)C(O)OC(CO)C1O)C2
    OC(C(O)C(O)C2O)CO    		 3-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose
    34656
    NGS
    ZINC000004096329    		 19 C8 H15 N O9 S InChI=1S/C8H15NO9S/c1-3(1
    0)9-5-7(12)6(11)4(18-8(5)
    13)2-17-19(14,15)16/h4-8,
    11-13H,2H2,1H3,(H,9,10)(H
    ,14,15,16)/t4-,5-,6-,7-,8
    -/m1/s1;
    WJFVEEAIYIOATH-FMDGEEDCSA-N    		 O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O; CC
    (=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O; CC(=
    O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH]
    (O)[CH]1O; CC(=O)N[C@H]1[C@H](O)O[C@H](C
    O[S](O)(=O)=O)[C@@H](O)[C@@H]1O; CC(=O)N
    [C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=
    O)(=O)O)O)O    		 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose;
    2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose;
    N-ACETYL-D-GLUCOSAMINE-6-SULFATE;
    N-acetyl-6-O-sulfo-beta-D-glucosamine;
    2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucose;
    2-acetamido-2-deoxy-6-O-sulfo-D-glucose;
    2-acetamido-2-deoxy-6-O-sulfo-glucose
    34657
    NGT
    CHEMBL257158
    DB03747
    ZINC000016051892    		 39 C8 H13 N O4 S InChI=1S/C8H13NO4S/c1-3-9
    -5-7(12)6(11)4(2-10)13-8(
    5)14-3/h4-8,10-12H,2H2,1H
    3/t4-,5-,6-,7-,8-/m1/s1;
    DRHXTSWSUAJOJZ-FMDGEEDCSA-N    		 CC1=NC2C(C(C(OC2S1)CO)O)O; N1=C(SC2OC(C(
    O)C(O)C12)CO)C; CC1=N[C@@H]2[C@H]([C@@H]
    ([C@H](O[C@@H]2S1)CO)O)O; CC1=N[CH]2[CH]
    (O)[CH](O)[CH](CO)O[CH]2S1; CC1=N[C@@H]2
    [C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1    		 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
    34658
    NGU
    ZINC000098209224    		 0 C39 H49 N O17 InChI=1S/C39H49NO17/c1-14
    -32(50-6)39(4,53-9)33(51-
    7)36(54-14)55-19-12-37(2,
    49)24(34(48)52-8)15-10-16
    -21(27(44)20(15)19)28(45)
    22-18(42)11-17-30(23(22)2
    6(16)43)56-35-29(46)25(40
    (5)13-41)31(47)38(17,3)57
    -35/h10-11,14,19,24-25,29
    ,31-33,35-36,41-42,44,46-
    47,49H,12-13H2,1-9H3/t14-
    ,19-,24-,25-,29-,31+,32-,
    33-,35+,36-,37-,38+,39+/m
    0/s1;
    LZNCBRPUGPTNSO-JYOBTZKQSA-N    		 CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(
    O)[C@H](C(=O)OC)c3cc4C(=O)c5c6O[C@@H]7O[
    C@@](C)([C@H](O)[C@H]([C@@H]7O)N(C)CO)c6
    cc(O)c5C(=O)c4c(O)c23)[C@H](OC)[C@]1(C)O
    C; CC1C(C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(
    =O)c5c(c(cc6c5OC7C(C(C(C6(O7)C)O)N(C)CO)
    O)O)C4=O)O)C(=O)OC)(C)O)OC)(C)OC)OC; O=C
    (OC)C7c4c(c(O)c5C(=O)c3c(O)cc1c(OC2OC1(C
    (O)C(N(C)CO)C2O)C)c3C(=O)c5c4)C(OC6OC(C)
    C(OC)C(OC)(C)C6OC)CC7(O)C; C[C@H]1[C@@H]
    ([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@]([C@@
    H](c3c2c(c4c(c3)C(=O)c5c(c(cc6c5O[C@H]7[
    C@H]([C@@H]([C@H]([C@@]6(O7)C)O)[N@@](C)
    CO)O)O)C4=O)O)C(=O)OC)(C)O)OC)(C)OC)OC;
    CO[CH]1[CH](C)O[CH](O[CH]2C[C](C)(O)[CH]
    (C(=O)OC)c3cc4C(=O)c5c6O[CH]7O[C](C)([CH
    ](O)[CH]([CH]7O)N(C)CO)c6cc(O)c5C(=O)c4c
    (O)c23)[CH](OC)[C]1(C)OC    		 U-58872, HYDROXY DERIVATIVE OF NOGALAMYCIN
    34659
    NGV
    DB04064
    ZINC000012504118    		 5 C21 H14 O7 InChI=1S/C21H14O7/c1-8-6-
    13(23)16-10(14(8)21(27)28
    -2)7-11-17(20(16)26)19(25
    )15-9(18(11)24)4-3-5-12(1
    5)22/h3-5,7,22,26H,6H2,1-
    2H3;
    QHNJNOBWURJIEK-UHFFFAOYSA-N    		 CC1=C(c2cc3c(c(c2C(=O)C1)O)C(=O)c4c(cccc
    4O)C3=O)C(=O)OC; O=C1c4c(C(=O)c2c1cccc2O
    )c(O)c3c(C(=C(C)CC3=O)C(=O)OC)c4; COC(=O
    )C1=C(C)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(
    =O)c3cc12    		 METHYL 5,7-DIHYDROXY-2-METHYL-4,6,11-TRIOXO-3,4,6,11-TETRAHYDROTETRACENE-1-CARBOXYLATE;
    NOGALAVIKETONE
    34660
    NGW
    ZINC000024610608    		 5 C8 H15 N O4 S InChI=1S/C8H15NO4S/c1-3-9
    -5-7(12)6(11)4(2-10)13-8(
    5)14-3/h3-12H,2H2,1H3/t3-
    ,4+,5+,6+,7+,8+/m0/s1;
    XWPUWEBFKDEDIF-GUHFPMLUSA-N    		 CC1NC2C(C(C(OC2S1)CO)O)O; C[CH]1N[CH]2[C
    H](O)[CH](O)[CH](CO)O[CH]2S1; C[C@H]1N[C
    @@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2
    S1; C[C@H]1N[C@@H]2[C@H]([C@@H]([C@H](O[
    C@@H]2S1)CO)O)O; O1C(C(O)C(O)C2NC(SC12)C
    )CO    		 (2S,3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol
    34661
    NGX    		 1 C11 H12 Cl N3 O InChI=1S/C11H12ClN3O/c12-
    10-3-1-2-9(4-10)5-11(16)6
    -15-8-13-7-14-15/h1-4,7-8
    ,11,16H,5-6H2/t11-/m0/s1;
    PZYJRCQIDAUQHX-NSHDSACASA-N    		 c1cc(cc(c1)Cl)C[C@@H](Cn2cncn2)O; c1cc(c
    c(c1)Cl)CC(Cn2cncn2)O; O[CH](Cn1cncn1)Cc
    2cccc(Cl)c2; O[C@H](Cn1cncn1)Cc2cccc(Cl)
    c2; OC(Cc1cccc(Cl)c1)Cn1cncn1    		 (2S)-1-(3-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
    34662
    NGY
    ZINC000013543979    		 13 C8 H15 N O9 S InChI=1S/C8H15NO9S/c1-3(1
    0)9-5-7(12)6(11)4(18-8(5)
    13)2-17-19(14,15)16/h4-8,
    11-13H,2H2,1H3,(H,9,10)(H
    ,14,15,16)/t4-,5-,6-,7-,8
    +/m1/s1;
    WJFVEEAIYIOATH-PVFLNQBWSA-N    		 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]
    1O)COS(=O)(=O)O)O)O; O=S(=O)(O)OCC1OC(O)
    C(NC(=O)C)C(O)C1O; CC(=O)N[C@H]1[C@@H](O
    )O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O
    ; CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O;
    CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)
    [CH](O)[CH]1O    		 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose;
    2-(acetylamino)-2-deoxy-6-O-sulfo-alpha-D-glucopyranose;
    N-acetyl-6-O-sulfo-alpha-D-glucosamine;
    2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucose;
    2-acetamido-2-deoxy-6-O-sulfo-D-glucose;
    2-acetamido-2-deoxy-6-O-sulfo-glucose
    34663
    NGZ    		 0 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5-,6-,7
    -,8+/m0/s1;
    OVRNDRQMDRJTHS-DMHSOCPYSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1
    O; CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@H
    ](O)[C@H]1O; C1(C(C(C(C(CO)O1)O)O)NC(C)=
    O)O; CC(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[
    C@H]1O)CO)O)O; CC(=O)NC1C(C(C(OC1O)CO)O)
    O    		 2-acetamido-2-deoxy-alpha-L-glucopyranose;
    N-acetyl-alpha-L-glucosamine;
    2-acetamido-2-deoxy-alpha-L-glucose;
    2-acetamido-2-deoxy-L-glucose;
    2-acetamido-2-deoxy-glucose;
    2-(ACETYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSE
    34664
    NH
    CHEMBL1160819    		 0 H N InChI=1/H3N/h1H3;
    QGZKDVFQNNGYKY-UHFFFAOYAF    		 N; [NH] AMINO SUBSTITUTION GROUP
    34665
    NH0    		 1 C30 H37 N3 O3 S InChI=1S/C30H37N3O3S/c1-3
    0(2,3)36-29(35)33-26(20-2
    4-10-6-4-7-11-24)22-37-27
    (21-25-12-8-5-9-13-25)28(
    34)32-19-16-23-14-17-31-1
    8-15-23/h4-15,17-18,26-27
    H,16,19-22H2,1-3H3,(H,32,
    34)(H,33,35)/t26-,27+/m0/
    s1;
    JGGRDZOOKJGTKG-RRPNLBNLSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCc2ccncc2)Cc3ccccc3; CC(C)(C)OC(=O)N
    C(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1ccnc
    c1; CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2cc
    ccc2)C(=O)NCCc3ccncc3; CC(C)(C)OC(=O)N[C
    @H](CS[C@H](Cc1ccccc1)C(=O)NCCc2ccncc2)C
    c3ccccc3; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc
    1)CS[C@H](Cc2ccccc2)C(=O)NCCc3ccncc3    		 tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-4-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    34666
    NH1
    DB04298
    ZINC000100034141    		 1 C29 H37 N O4 S InChI=1S/C29H37NO4S/c1-18
    -15-25(22(16-23(18)30)28(
    2,3)4)35-26-24(32)17-29(3
    4-27(26)33,20-7-5-6-8-20)
    14-13-19-9-11-21(31)12-10
    -19/h9-12,15-16,20,31-32H
    ,5-8,13-14,17,30H2,1-4H3/
    t29-/m0/s1;
    ZEBFKFGJWHOOST-LJAQVGFWSA-N    		 O=C3OC(C1CCCC1)(CC(O)=C3Sc2cc(c(N)cc2C(C
    )(C)C)C)CCc4ccc(O)cc4; Cc1cc(c(cc1N)C(C)
    (C)C)SC2=C(CC(OC2=O)(CCc3ccc(cc3)O)C4CCC
    C4)O; Cc1cc(SC2=C(O)C[C@](CCc3ccc(O)cc3)
    (OC2=O)C4CCCC4)c(cc1N)C(C)(C)C; Cc1cc(c(
    cc1N)C(C)(C)C)SC2=C(C[C@@](OC2=O)(CCc3cc
    c(cc3)O)C4CCCC4)O; Cc1cc(SC2=C(O)C[C](CC
    c3ccc(O)cc3)(OC2=O)C4CCCC4)c(cc1N)C(C)(C
    )C    		 3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCLOPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DIHYDRO-PYRAN-2-ONE
    34667
    NH2
    CHEMBL1160819    		 4 H2 N InChI=1S/H3N/h1H3;
    QGZKDVFQNNGYKY-UHFFFAOYSA-N    		 [NH2]; N AMINO GROUP
    34668
    NH3
    CHEMBL1160819    		 28 H3 N InChI=1S/H3N/h1H3;
    QGZKDVFQNNGYKY-UHFFFAOYSA-N    		 N AMMONIA
    34669
    NH4    		 9 H4 N InChI=1S/H3N/h1H3/p+1;
    QGZKDVFQNNGYKY-UHFFFAOYSA-O    		 [NH4+] AMMONIUM ION
    34670
    NH5
    CHEMBL2169920
    ZINC000072316825    		 1 C29 H38 Cl2 N4 O4 InChI=1S/C29H38Cl2N4O4/c3
    0-23-8-6-20(18-24(23)31)1
    0-13-32-15-12-27(38)35(22
    -4-2-1-3-5-22)17-16-33-14
    -11-21-7-9-25(36)28-29(21
    )39-19-26(37)34-28/h6-9,1
    8,22,32-33,36H,1-5,10-17,
    19H2,(H,34,37);
    LIBVHXXKHSODII-UHFFFAOYSA-N    		 c1cc(c(cc1CCNCCC(=O)N(CCNCCc2ccc(c3c2OCC
    (=O)N3)O)C4CCCCC4)Cl)Cl; Oc1ccc(CCNCCN(C
    2CCCCC2)C(=O)CCNCCc3ccc(Cl)c(Cl)c3)c4OCC
    (=O)Nc14; Clc1ccc(cc1Cl)CCNCCC(=O)N(C2CC
    CCC2)CCNCCc3ccc(O)c4NC(=O)COc34    		 N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide
    34671
    NH6
    CHEMBL5874448
    ZINC000000934012    		 1 C25 H27 Cl N2 O4 S2 InChI=1S/C25H27ClN2O4S2/c
    26-22-12-10-21(11-13-22)1
    9-28(23-8-4-5-9-23)34(31,
    32)25-16-14-24(15-17-25)3
    3(29,30)27-18-20-6-2-1-3-
    7-20/h1-3,6-7,10-17,23,27
    H,4-5,8-9,18-19H2;
    CWMNFAGFCBOHSI-UHFFFAOYSA-N    		 Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)
    [S](=O)(=O)NCc4ccccc4)cc1; c1ccc(cc1)CNS
    (=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)
    Cl)C4CCCC4    		 ~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-(phenylmethyl)benzene-1,4-disulfonamide
    34672
    NH7
    ZINC000039029984    		 1 C30 H27 Cl N4 O4 InChI=1S/C30H27ClN4O4/c1-
    34-19-32-18-26(34)30(37,2
    3-7-9-24(31)10-8-23)27-17
    -21-15-22(29(36)33-35-11-
    13-38-14-12-35)16-25(28(2
    1)39-27)20-5-3-2-4-6-20/h
    2-10,15-19,37H,11-14H2,1H
    3,(H,33,36)/t30-/m0/s1;
    DEXSDZQNSUQUAY-PMERELPUSA-N    		 Cn1cncc1[C](O)(c2oc3c(cc(cc3c4ccccc4)C(=
    O)NN5CCOCC5)c2)c6ccc(Cl)cc6; Cn1cncc1C(c
    2ccc(cc2)Cl)(c3cc4cc(cc(c4o3)c5ccccc5)C(
    =O)NN6CCOCC6)O; Cn1cncc1[C@@](c2ccc(cc2)
    Cl)(c3cc4cc(cc(c4o3)c5ccccc5)C(=O)NN6CCO
    CC6)O; O=C(NN1CCOCC1)c4cc2cc(oc2c(c3cccc
    c3)c4)C(O)(c5ccc(Cl)cc5)c6cncn6C; Cn1cnc
    c1[C@](O)(c2oc3c(cc(cc3c4ccccc4)C(=O)NN5
    CCOCC5)c2)c6ccc(Cl)cc6    		 2-[(S)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-N-morpholin-4-yl-7-phenyl-1-benzofuran-5-carboxamide
    34673
    NH8
    ZINC000039029986    		 1 C27 H17 N5 O4 InChI=1S/C27H17N5O4/c1-31
    -16-30-15-24(31)27(33,21-
    7-5-17(13-28)6-8-21)25-11
    -20-10-22(32(34)35)12-23(
    26(20)36-25)19-4-2-3-18(9
    -19)14-29/h2-12,15-16,33H
    ,1H3/t27-/m0/s1;
    NYEPLLLECMESPU-MHZLTWQESA-N    		 Cn1cncc1[C](O)(c2oc3c(c2)cc(cc3c4cccc(c4
    )C#N)[N+]([O-])=O)c5ccc(cc5)C#N; Cn1cncc
    1[C@@](c2ccc(cc2)C#N)(c3cc4cc(cc(c4o3)c5
    cccc(c5)C#N)[N+](=O)[O-])O; N#Cc1ccc(cc1
    )C(O)(c2cncn2C)c4oc3c(cc(cc3c4)[N+]([O-]
    )=O)c5cccc(C#N)c5; Cn1cncc1C(c2ccc(cc2)C
    #N)(c3cc4cc(cc(c4o3)c5cccc(c5)C#N)[N+](=
    O)[O-])O; Cn1cncc1[C@](O)(c2oc3c(c2)cc(c
    c3c4cccc(c4)C#N)[N+]([O-])=O)c5ccc(cc5)C
    #N    		 3-{2-[(S)-(4-cyanophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-5-nitro-1-benzofuran-7-yl}benzonitrile
    34674
    NH9    		 1 C39 H65 N10 O30 P5 S InChI=1S/C39H65N10O30P5S/
    c1-17-11-48(38(58)47-34(1
    7)56)24-10-20(50)21(74-24
    )12-70-82(64,65)79-84(68,
    69)77-37-28(53)27(52)25(1
    8(2)73-37)46-19(3)85-9-8-
    41-23(51)6-7-42-35(57)31(
    55)39(4,5)14-72-83(66,67)
    78-81(62,63)71-13-22-30(7
    6-80(59,60)61)29(54)36(75
    -22)49-16-45-26-32(40)43-
    15-44-33(26)49/h11,15-16,
    18-22,24-25,27-31,36-37,4
    6,50,52-55H,6-10,12-14H2,
    1-5H3,(H,41,51)(H,42,57)(
    H,62,63)(H,64,65)(H,66,67
    )(H,68,69)(H2,40,43,44)(H
    ,47,56,58)(H2,59,60,61)/t
    18-,19+,20+,21-,22-,24-,2
    5-,27+,28-,29-,30-,31+,36
    -,37-/m1/s1;
    CAIUZPLIIIAOAA-MGECECIFSA-N    		 C[CH](N[CH]1[CH](C)O[CH](O[P](O)(=O)O[P]
    (O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O
    )NC3=O)[CH](O)[CH]1O)SCCNC(=O)CCNC(=O)[C
    H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH
    ]4O[CH]([CH](O)[CH]4O[P](O)(O)=O)n5cnc6c
    (N)ncnc56; C[C@@H](N[C@@H]1[C@@H](C)O[C@
    H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](
    C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@
    H]1O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[
    P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H]
    (O)[C@@H]4O[P](O)(O)=O)n5cnc6c(N)ncnc56;
    CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C
    C(O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(C)SCCNC
    (=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)
    OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)OP(=O)(O)O
    )O; C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)
    OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H]
    (O2)N3C=C(C(=O)NC3=O)C)O)O)O)N[C@H](C)SC
    CNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O
    P(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n
    5cnc6c5ncnc6N)O)OP(=O)(O)O)O; O=P(O)(O)O
    C1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C
    (O)C(=O)NCCC(=O)NCCSC(C)NC1C(C)OC(OP(=O)
    (O)OP(=O)(O)OCC2OC(CC2O)N2C=C(C)C(=O)NC2
    =O)C(O)C1O)n1cnc2c(N)ncnc21    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-4-({3-[(2-{[(1S)-1-{[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-{[(R)-hydroxy{[(R)-hydroxy{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methoxy}phosphoryl]oxy}phosphoryl]oxy}-2-methyloxan-3-yl]amino}ethyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
    34675
    NHA
    CHEMBL1741953    		 0 C4 H9 N3 O2 InChI=1S/C4H9N3O2/c5-2(4(
    7)9)1-3(6)8/h2H,1,5H2,(H2
    ,6,8)(H2,7,9);
    DSLBDPPHINVUID-UHFFFAOYSA-N    		 C([C@H](C(=O)N)N)C(=O)N; NC(CC(N)=O)C(N)
    =O; C(C(C(=O)N)N)C(=O)N    		 C-DEHYDROXY-C-AMINO-ASPARAGINE
    34676
    NHB
    DB02917
    ZINC000005850198    		 4 C17 H15 N3 O4 S2 InChI=1S/C17H15N3O4S2/c1-
    20(13-7-5-12(6-8-13)17(21
    )19-22)26(23,24)16-10-9-1
    5(25-16)14-4-2-3-11-18-14
    /h2-11,22H,1H3,(H,19,21);
    LFGYSFPVLMPUPE-UHFFFAOYSA-N    		 CN(c1ccc(cc1)C(=O)NO)[S](=O)(=O)c2sc(cc2
    )c3ccccn3; CN(c1ccc(cc1)C(=O)NO)S(=O)(=O
    )c2ccc(s2)c3ccccn3; O=S(=O)(c2sc(c1ncccc
    1)cc2)N(c3ccc(C(=O)NO)cc3)C    		 N-HYDROXY-4-(METHYL{[5-(2-PYRIDINYL)-2-THIENYL]SULFONYL}AMINO)BENZAMIDE
    34677
    NHC
    CHEMBL1234720
    ZINC000013783286    		 8 C10 H14 O5 InChI=1S/C10H14O5/c1-9(7(
    11)12)5-3-4-6(15-5)10(9,2
    )8(13)14/h5-6H,3-4H2,1-2H
    3,(H,11,12)(H,13,14)/t5-,
    6+,9+,10-;
    NMTNUQBORQILRK-XCVPVQRUSA-N    		 CC1(C2CCC(C1(C)C(=O)O)O2)C(=O)O; O=C(O)C
    1(C(C(=O)O)(C)C2OC1CC2)C; C[C@]1([C@H]2C
    C[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O; C[C]1(
    [CH]2CC[CH](O2)[C]1(C)C(O)=O)C(O)=O; C[C
    @]1([C@H]2CC[C@H](O2)[C@]1(C)C(O)=O)C(O)
    =O    		 (1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid;
    Cantharidic acid
    34678
    NHD    		 1 C21 H26 N6 O15 P2 InChI=1S/C21H26N6O15P2/c2
    2-17(32)9-2-1-3-26(4-9)20
    -15(30)13(28)10(40-20)5-3
    8-43(34,35)42-44(36,37)39
    -6-11-14(29)16(31)21(41-1
    1)27-8-25-12-18(27)23-7-2
    4-19(12)33/h1-4,7-8,10-11
    ,13-16,20-21,28-31H,5-6H2
    ,(H4-,22,23,24,32,33,34,3
    5,36,37)/t10-,11-,13-,14-
    ,15-,16-,20-,21-/m1/s1;
    DGVSIBCCYUVRNA-NNYOXOHSSA-N    		 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([
    O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H
    ](O)[C@@H]3O)n4cnc5c(O)ncnc45)[C@@H](O)[
    C@H]2O; c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)
    ([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc
    5O)O)O)O)O)C(=O)N; c1cc(c[n+](c1)[C@H]2[
    C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O
    [P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O
    3)n4cnc5c4ncnc5O)O)O)O)O)C(=O)N; NC(=O)c
    1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[
    P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cn
    c5c(O)ncnc45)[CH](O)[CH]2O    		 NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE
    34679
    NHE
    DB03309
    ZINC000001710230    		 24 C8 H17 N O3 S InChI=1S/C8H17NO3S/c10-13
    (11,12)7-6-9-8-4-2-1-3-5-
    8/h8-9H,1-7H2,(H,10,11,12
    );
    MKWKNSIESPFAQN-UHFFFAOYSA-N    		 C1CCC(CC1)NCCS(=O)(=O)O; O[S](=O)(=O)CCN
    C1CCCCC1; O=S(=O)(O)CCNC1CCCCC1    		 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID;
    N-CYCLOHEXYLTAURINE;
    CHES
    34680
    NHF
    CHEMBL1234723    		 11 C6 H10 O5 InChI=1S/C6H10O5/c7-1-4-6
    (10)5(9)3(8)2-11-4/h4-7,9
    -10H,1-2H2/t4-,5-,6-/m1/s
    1;
    OCLOLUFOLJIQDC-HSUXUTPPSA-N    		 OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O; C1C(=O
    )C(C(C(O1)CO)O)O; OC[CH]1OCC(=O)[CH](O)[
    CH]1O; C1C(=O)[C@H]([C@@H]([C@H](O1)CO)O
    )O; O=C1COC(CO)C(O)C1O    		 1,5-anhydro-D-fructose
    34681
    NHG
    ZINC000095920534    		 1 C11 H14 N2 O InChI=1S/C11H14N2O/c1-11-
    4-5-12-10(11)13-9-3-2-7(1
    4)6-8(9)11/h2-3,6,10,12-1
    4H,4-5H2,1H3/t10-,11+/m1/
    s1;
    BLEHTFVVORLVPX-MNOVXSKESA-N    		 C[C@@]12CCN[C@@H]1Nc3c2cc(cc3)O; CC12CCN
    C1Nc3c2cc(cc3)O; C[C@@]12CCN[C@@H]1Nc3cc
    c(O)cc23; C[C]12CCN[CH]1Nc3ccc(O)cc23; O
    c1cc2c(cc1)NC3NCCC23C    		 BIS-NORESEROLINE
    34682
    NHH    		 0 C8 H16 N8 InChI=1S/C8H16N8/c9-7(10)
    15-13-5-1-2-6(4-3-5)14-16
    -8(11)12/h1-4H2,(H4,9,10,
    15)(H4,11,12,16)/b13-5-,1
    4-6+;
    HEPQODZXYFHKOQ-FUJGBLOQSA-N    		 NC(N)=NN=C1CCC(CC1)=NN=C(N)N; NC(N)=N\N=
    C1\CC\C(CC1)=N/N=C(N)N; C1CC(=NN=C(N)N)C
    CC1=NN=C(N)N; N(\N=C1/CC\C(=N\N=C(/N)N)C
    C1)=C(\N)N    		 N'-{4-[2-(DIAMINOMETHYLIDENE)HYDRAZONO]CYCLOHEXYLIDEN}AMINOMETHANEHYDRAZONAMIDE
    34683
    NHI
    CHEMBL2170598
    ZINC000004638928    		 1 C18 H14 N4 O4 InChI=1S/C18H14N4O4/c23-1
    6(24)11-1-5-13(6-2-11)20-
    15-9-10-19-18(22-15)21-14
    -7-3-12(4-8-14)17(25)26/h
    1-10H,(H,23,24)(H,25,26)(
    H2,19,20,21,22);
    PZRUXYWYONKHDD-UHFFFAOYSA-N    		 OC(=O)c1ccc(Nc2ccnc(Nc3ccc(cc3)C(O)=O)n2
    )cc1; c1cc(ccc1C(=O)O)Nc2ccnc(n2)Nc3ccc(
    cc3)C(=O)O; O=C(O)c1ccc(cc1)Nc2nc(ncc2)N
    c3ccc(C(=O)O)cc3    		 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid
    34684
    NHJ
    CHEMBL3899351
    ZINC000095920720    		 1 C18 H14 F3 N5 O InChI=1S/C18H14F3N5O/c19-
    18(20,21)12-2-1-3-14(10-1
    2)24-15-8-9-23-17(26-15)2
    5-13-6-4-11(5-7-13)16(22)
    27/h1-10H,(H2,22,27)(H2,2
    3,24,25,26);
    WTPGNNPEEJSILJ-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)N)
    C(F)(F)F; NC(=O)c1ccc(Nc2nccc(Nc3cccc(c3
    )C(F)(F)F)n2)cc1; FC(F)(F)c1cc(ccc1)Nc2n
    c(ncc2)Nc3ccc(C(=O)N)cc3    		 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide
    34685
    NHK
    CHEMBL1234724
    ZINC000058650403    		 1 C11 H16 N2 O6 S InChI=1S/C11H16N2O6S/c1-1
    9-9-2-4-10(5-3-9)20(17,18
    )13(6-7-14)8-11(15)12-16/
    h2-5,14,16H,6-8H2,1H3,(H,
    12,15);
    IVGHGMHNUBCTDC-UHFFFAOYSA-N    		 O=S(=O)(N(CC(=O)NO)CCO)c1ccc(OC)cc1; COc
    1ccc(cc1)S(=O)(=O)N(CCO)CC(=O)NO; COc1cc
    c(cc1)[S](=O)(=O)N(CCO)CC(=O)NO    		 N-hydroxy-N~2~-(2-hydroxyethyl)-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide
    34686
    NHL
    CHEMBL435982
    DB08272
    ZINC000013491561    		 1 C16 H17 N O4 InChI=1S/C16H17NO4/c17-14
    (16(20)21)9-13(15(18)19)8
    -10-5-6-11-3-1-2-4-12(11)
    7-10/h1-7,13-14H,8-9,17H2
    ,(H,18,19)(H,20,21)/t13-,
    14+/m0/s1;
    YDWIUFASTTZKNI-UONOGXRCSA-N    		 O=C(O)C(N)CC(C(=O)O)Cc2ccc1c(cccc1)c2; N
    [CH](C[CH](Cc1ccc2ccccc2c1)C(O)=O)C(O)=O
    ; N[C@H](C[C@H](Cc1ccc2ccccc2c1)C(O)=O)C
    (O)=O; c1ccc2cc(ccc2c1)CC(CC(C(=O)O)N)C(
    =O)O; c1ccc2cc(ccc2c1)C[C@@H](C[C@H](C(=
    O)O)N)C(=O)O    		 (4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID;
    GAMMA-2-NAPHTHYLMETHYL-D-GLUTAMIC ACID
    34687
    NHM
    DB02271
    ZINC000169357136    		 3 C36 H64 N7 O17 P3 S InChI=1S/C36H64N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-25(44)21-64-19-18-
    38-27(45)16-17-39-34(48)3
    1(47)36(2,3)22-57-63(54,5
    5)60-62(52,53)56-20-26-30
    (59-61(49,50)51)29(46)35(
    58-26)43-24-42-28-32(37)4
    0-23-41-33(28)43/h23-24,2
    6,29-31,35,46-47H,4-22H2,
    1-3H3,(H,38,45)(H,39,48)(
    H,52,53)(H,54,55)(H2,37,4
    0,41)(H2,49,50,51)/t26-,2
    9-,30-,31-,35-/m1/s1;
    JKWHUJMJVNMKEF-SXKLBCNJSA-N    		 CCCCCCCCCCCCCC(=O)CSCCNC(=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)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)O; CCCCCCCCCCCCCC(=O)CSCC
    NC(=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(CCCCCCCCC
    CCCC)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O
    )C3OP(=O)(O)O; CCCCCCCCCCCCCC(=O)CSCCNC(
    =O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)O
    CC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)
    O; CCCCCCCCCCCCCC(=O)CSCCNC(=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    		 S-(2-OXO)PENTADECYLCOA
    34688
    NHN
    ZINC000095606912    		 1 C42 H56 N6 O9 InChI=1S/C42H56N6O9/c1-4-
    12-32(38(51)40(53)43-25-3
    5(50)46-36(41(54)47(2)3)2
    8-14-7-5-8-15-28)44-39(52
    )33-24-31-26-48(33)42(55)
    37(29-16-9-6-10-17-29)45-
    34(49)20-19-27-13-11-18-3
    0(23-27)56-21-22-57-31/h5
    ,7-8,11,13-15,18,23,29,31
    -33,36-37H,4,6,9-10,12,16
    -17,19-22,24-26H2,1-3H3,(
    H,43,53)(H,44,52)(H,45,49
    )(H,46,50)/t31-,32+,33+,3
    6+,37+/m1/s1;
    RJPSYFVTRHPRGV-HVHRWFTHSA-N    		 CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccc
    cc1)C(=O)N(C)C)NC(=O)[C@@H]2CC3CN2C(=O)[
    C@@H](NC(=O)CCc4cccc(c4)OCCO3)C5CCCCC5;
    CCC[CH](NC(=O)[CH]1C[CH]2CN1C(=O)[CH](NC
    (=O)CCc3cccc(OCCO2)c3)C4CCCCC4)C(=O)C(=O
    )NCC(=O)N[CH](C(=O)N(C)C)c5ccccc5; CCCC(
    C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)
    NC(=O)C2CC3CN2C(=O)C(NC(=O)CCc4cccc(c4)O
    CCO3)C5CCCCC5; O=C(N(C)C)C(c1ccccc1)NC(=
    O)CNC(=O)C(=O)C(NC(=O)C2N3C(=O)C(NC(=O)C
    Cc4cccc(OCCOC(C2)C3)c4)C5CCCCC5)CCC; CCC
    [C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H
    ](NC(=O)CCc3cccc(OCCO2)c3)C4CCCCC4)C(=O)
    C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c5ccccc5    		 (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE
    34689
    NHO
    DB02349
    ZINC000098209226    		 1 C26 H35 N8 O18 P2 InChI=1S/C26H34N8O18P2/c2
    7-11(26(42)43)3-12(35)16(
    36)9-1-2-33(4-10(9)22(29)
    41)24-19(39)17(37)13(50-2
    4)5-48-53(44,45)52-54(46,
    47)49-6-14-18(38)20(40)25
    (51-14)34-8-32-15-21(28)3
    0-7-31-23(15)34/h1-2,4,7-
    8,11,13-14,16-20,24-25,36
    -40H,3,5-6,27H2,(H6-,28,2
    9,30,31,41,42,43,44,45,46
    ,47)/p+1/t11-,13+,14+,16-
    ,17+,18+,19+,20+,24+,25+/
    m0/s1;
    RSVNLFPFYXGAGU-GIBQRGJUSA-O    		 c1c[n+](cc(c1C(C(=O)CC(C(=O)O)N)O)C(=O)N
    )C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C
    (O3)n4cnc5c4ncnc5N)O)O)O)O; c1c[n+](cc(c
    1[C@@H](C(=O)C[C@@H](C(=O)O)N)O)C(=O)N)[
    C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O
    )O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H
    ](O3)n4cnc5c4ncnc5N)O)O)O)O; N[C@@H](CC(
    =O)[C@@H](O)c1cc[n+](cc1C(N)=O)[C@@H]2O[
    C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O
    [C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)
    [C@@H](O)[C@H]2O)C(O)=O; N[CH](CC(=O)[CH
    ](O)c1cc[n+](cc1C(N)=O)[CH]2O[CH](CO[P](
    O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH
    ]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)C(O)=
    O    		 NICOTINAMIDE-ADENINE-DINUCLEOTIDE-5-HYDROXY-4-OXONORVALINE
    34690
    NHP
    CHEMBL77785
    ZINC000002047144    		 1 C10 H16 N O3 P S InChI=1S/C10H16NO3PS/c11-
    9-5-1-2-6-10(9)16-8-4-3-7
    -15(12,13)14/h1-2,5-6H,3-
    4,7-8,11H2,(H2,12,13,14);
    POZPBCXLYRZUTO-UHFFFAOYSA-N    		 c1ccc(c(c1)N)SCCCCP(=O)(O)O; Nc1ccccc1SC
    CCC[P](O)(O)=O; O=P(O)(O)CCCCSc1ccccc1N    		 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID
    34691
    NHQ    		 4 C33 H62 N11 O17 P3 S InChI=1S/C33H62N11O17P3S/
    c1-33(2,28(48)31(49)40-14
    -7-23(45)39-15-16-65-18-2
    4(46)38-13-6-12-37-10-4-3
    -9-36-11-5-8-34)19-58-64(
    55,56)61-63(53,54)57-17-2
    2-27(60-62(50,51)52)26(47
    )32(59-22)44-21-43-25-29(
    35)41-20-42-30(25)44/h20-
    22,26-28,32,36-37,47-48H,
    3-19,34H2,1-2H3,(H,38,46)
    (H,39,45)(H,40,49)(H,53,5
    4)(H,55,56)(H2,35,41,42)(
    H2,50,51,52)/t22-,26-,27-
    ,28+,32-/m1/s1;
    BNNJEDLSMFSIRT-GMHMEAMDSA-N    		 O=C(NCCCNCCCCNCCCN)CSCCNC(=O)CCNC(=O)C(O
    )C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1
    c(ncnc12)N)C(O)C3OP(=O)(O)O; CC(C)(CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C
    H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)
    C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN; C
    C(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2c
    nc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)
    NCCSCC(=O)NCCCNCCCCNCCCN)O; CC(C)(CO[P@]
    (O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](
    O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[
    C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCC
    NCCCN; CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)
    OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n
    cnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NC
    CSCC(=O)NCCCNCCCCNCCCN)O    		 (3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-THIA-5,9,15,19,24-PENTAAZAHEPTACOS-1-YL [(2S,3R,4S,5S)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE;
    N1-ACETYLSPERMINE-S-COA
    34692
    NHR
    DB04264
    ZINC000003870535    		 2 C23 H22 N4 O8 InChI=1S/C23H22N4O8/c24-2
    3-26-16-6-1-11(10-15(16)2
    0(31)27-23)9-14(21(32)33)
    12-2-4-13(5-3-12)19(30)25
    -17(22(34)35)7-8-18(28)29
    /h1-6,10,14,17H,7-9H2,(H,
    25,30)(H,28,29)(H,32,33)(
    H,34,35)(H3,24,26,27,31)/
    t14-,17+/m1/s1;
    DAOQLLQRJAXMGY-PBHICJAKSA-N    		 Nc1nc(O)c2cc(C[CH](C(O)=O)c3ccc(cc3)C(=O
    )N[CH](CCC(O)=O)C(O)=O)ccc2n1; c1cc(ccc1
    [C@@H](Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(
    =O)N[C@@H](CCC(=O)O)C(=O)O; c1cc(ccc1C(C
    c2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(=O)NC(CC
    C(=O)O)C(=O)O; O=C(O)C(NC(=O)c1ccc(cc1)C
    (C(=O)O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O;
    Nc1nc(O)c2cc(C[C@@H](C(O)=O)c3ccc(cc3)C(
    =O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1    		 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID;
    (10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID
    34693
    NHS
    DB02540
    ZINC000003870536    		 2 C23 H22 N4 O8 InChI=1S/C23H22N4O8/c24-2
    3-26-16-6-1-11(10-15(16)2
    0(31)27-23)9-14(21(32)33)
    12-2-4-13(5-3-12)19(30)25
    -17(22(34)35)7-8-18(28)29
    /h1-6,10,14,17H,7-9H2,(H,
    25,30)(H,28,29)(H,32,33)(
    H,34,35)(H3,24,26,27,31)/
    t14-,17-/m0/s1;
    DAOQLLQRJAXMGY-YOEHRIQHSA-N    		 NC1=Nc2ccc(C[C@H](C(O)=O)c3ccc(cc3)C(=O)
    N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1; O=C(
    O)C(NC(=O)c1ccc(cc1)C(C(=O)O)Cc3ccc2N=C(
    NC(=O)c2c3)N)CCC(=O)O; c1cc(ccc1C(Cc2ccc
    3c(c2)C(=O)NC(=N3)N)C(=O)O)C(=O)NC(CCC(=
    O)O)C(=O)O; NC1=Nc2ccc(C[CH](C(O)=O)c3cc
    c(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O
    )N1; c1cc(ccc1[C@H](Cc2ccc3c(c2)C(=O)NC(
    =N3)N)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)
    O    		 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID
    34694
    NHT
    CHEMBL1213603
    ZINC000016052637    		 9 C9 H16 N2 O4 S InChI=1S/C9H16N2O4S/c1-2-
    10-9-11-5-7(14)6(13)4(3-1
    2)15-8(5)16-9/h4-8,12-14H
    ,2-3H2,1H3,(H,10,11)/t4-,
    5-,6-,7-,8-/m1/s1;
    PPAIMZHKIXDJRN-FMDGEEDCSA-N    		 CCNC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2
    S1; CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C
    @@H]2S1)CO)O)O; N1=C(SC2OC(C(O)C(O)C12)C
    O)NCC; CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C
    @@H](CO)O[C@@H]2S1; CCNC1=NC2C(C(C(OC2S1
    )CO)O)O    		 (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL
    34695
    NHU
    CHEMBL2170596
    ZINC000089469954    		 1 C18 H16 N6 O2 InChI=1S/C18H16N6O2/c19-1
    6(25)11-5-7-12(8-6-11)22-
    18-21-10-9-15(24-18)23-14
    -4-2-1-3-13(14)17(20)26/h
    1-10H,(H2,19,25)(H2,20,26
    )(H2,21,22,23,24);
    DYZNHQCKJOEZRJ-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3ccc(cc3)
    C(=O)N; NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N
    )=O)n2)cc1; O=C(N)c1ccccc1Nc2nc(ncc2)Nc3
    ccc(C(=O)N)cc3    		 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide
    34696
    NHV
    ZINC000103551008    		 2 C15 H20 N3 O4 InChI=1S/C15H19N3O4/c19-8
    -11-12(20)13(21)14(22)15-
    17-10(7-18(11)15)6-16-9-4
    -2-1-3-5-9/h1-5,7,11-14,1
    6,19-22H,6,8H2/p+1/t11-,1
    2-,13+,14+/m1/s1;
    ADKWVGPRAQKVKB-MQYQWHSLSA-O    		 c1ccc(cc1)NCc2c[n+]3c([nH]2)C(C(C(C3CO)O
    )O)O; OCC2[n+]1cc(nc1C(O)C(O)C2O)CNc3ccc
    cc3; c1ccc(cc1)NCc2c[n+]3c([nH]2)[C@H]([
    C@H]([C@@H]([C@H]3CO)O)O)O; OC[CH]1[CH](
    O)[CH](O)[CH](O)c2[nH]c(CNc3ccccc3)c[n+]
    12; OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2
    [nH]c(CNc3ccccc3)c[n+]12    		 (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
    34697
    NHW    		 62 C36 H64 N7 O17 P3 S InChI=1S/C36H64N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-25(44)21-64-19-18-
    38-27(45)16-17-39-34(48)3
    1(47)36(2,3)22-57-63(54,5
    5)60-62(52,53)56-20-26-30
    (59-61(49,50)51)29(46)35(
    58-26)43-24-42-28-32(37)4
    0-23-41-33(28)43/h23-24,2
    6,29-31,35,46-47H,4-22H2,
    1-3H3,(H,38,45)(H,39,48)(
    H,52,53)(H,54,55)(H2,37,4
    0,41)(H2,49,50,51)/p-4/t2
    6-,29-,30-,31+,35-/m1/s1;
    JKWHUJMJVNMKEF-UOCZADIYSA-J    		 CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[CH]
    (O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1
    O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N
    )ncnc23; O=C(CCCCCCCCCCCCC)CSCCNC(=O)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; CCC
    CCCCCCCCCCC(=O)CSCCNC(=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)n2cnc3
    c(N)ncnc23; CCCCCCCCCCCCCC(=O)CSCCNC(=O)
    CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1
    C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O;
    CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@
    H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C
    @H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(
    =O)(O)O)O    		 2-oxopentadecyl-CoA
    34698
    NHX
    CHEMBL1234732
    ZINC000003786507    		 3 C24 H32 N4 O5 InChI=1S/C24H32N4O5/c1-14
    (2)10-19(13-21(29)28-33)2
    3(31)27-20(24(32)26-15(3)
    22(25)30)12-16-8-9-17-6-4
    -5-7-18(17)11-16/h4-9,11,
    14-15,19-20,33H,10,12-13H
    2,1-3H3,(H2,25,30)(H,26,3
    2)(H,27,31)(H,28,29)/t15-
    ,19+,20-/m0/s1;
    CRCPLBFLOSEABN-BEVDRBHNSA-N    		 CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc
    2ccccc2c1)C(=O)N[C@@H](C)C(N)=O; C[C@@H]
    (C(=O)N)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=
    O)[C@H](CC(C)C)CC(=O)NO; CC(C)C[CH](CC(=
    O)NO)C(=O)N[CH](Cc1ccc2ccccc2c1)C(=O)N[C
    H](C)C(N)=O; CC(C)CC(CC(=O)NO)C(=O)NC(Cc
    1ccc2ccccc2c1)C(=O)NC(C)C(=O)N    		 N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-naphthalen-2-yl-L-alanyl-L-alaninamide
    34699
    NHY
    CHEMBL467
    DB01005
    ZINC000008034120    		 3 C H4 N2 O2 InChI=1S/CH4N2O2/c2-1(4)3
    -5/h5H,(H3,2,3,4);
    VSNHCAURESNICA-UHFFFAOYSA-N    		 NC(=O)NO; C(=O)(N)NO; O=C(N)NO N-HYDROXYUREA;
    1-HYDROXYUREA
    34700
    NI
    DB14204    		 443 Ni InChI=1S/Ni/q+2;
    VEQPNABPJHWNSG-UHFFFAOYSA-N    		 [Ni++]; [Ni+2] NICKEL (II) ION
    34701
    NI0
    CHEMBL2180945
    ZINC000095577125    		 1 C22 H32 N4 O4 S InChI=1S/C22H32N4O4S/c1-5
    -14-30-20-9-8-16(31(28,29
    )26-12-10-25(4)11-13-26)1
    5-18(20)21-23-19(7-3)17(6
    -2)22(27)24-21/h8-9,15H,5
    -7,10-14H2,1-4H3,(H,23,24
    ,27);
    FJJLJIBQQGUEHI-UHFFFAOYSA-N    		 CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)S(=O
    )(=O)N3CCN(CC3)C; CCCOc1ccc(cc1C2=NC(=C(
    CC)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3; O=
    S(=O)(c2cc(C1=NC(=C(C(=O)N1)CC)CC)c(OCCC
    )cc2)N3CCN(C)CC3    		 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
    34702
    NI1    		 0 H2 Ni O InChI=1/Ni.H2O/h;1H2/q+2;
    /rH2NiO/c1-2/h2H2/q+2;
    FUFKFNZOGMJPAL-AKTWZOJAAY    		 O|[Ni++]; [OH2][Ni+2] NICKEL ION, 1 WATER COORDINATED
    34703
    NI2    		 0 H4 Ni O2 InChI=1/Ni.2H2O/h;2*1H2/q
    +2;;/rH4NiO2/c2-1-3/h2-3H
    2/q+2;
    BFDHFSHZJLFAMC-BPNRZEDBAW    		 [OH2][Ni+2][OH2]; O|[Ni++]|O NICKEL (II) ION, 2 WATERS COORDINATED
    34704
    NI3    		 0 H6 Ni O3 InChI=1/Ni.3H2O/h;3*1H2/q
    +2;;;/rH6NiO3/c2-1(3)4/h2
    -4H2/q+2;
    JDFRWOBXOBOEIV-QIHNJXRTAB    		 [OH2][Ni+2]([OH2])[OH2]; O|[Ni++](|O)|O NICKEL (II) ION, 3 WATERS COORDINATED
    34705
    NI4    		 0 C22 H23 N3 O2 InChI=1S/C22H23N3O2/c1-24
    (14-15-26)19-11-8-18(9-12
    -19)16-20-22(27)25(2)21(2
    3-20)13-10-17-6-4-3-5-7-1
    7/h3-13,16,26H,14-15H2,1-
    2H3/b13-10+,20-16-;
    ZFOXSTQDZTYDAX-GHAMAFACSA-N    		 CN1C(=NC(=Cc2ccc(cc2)N(C)CCO)C1=O)C=Cc3c
    cccc3; CN(CCO)c1ccc(cc1)\C=C2/N=C(/C=C/c
    3ccccc3)N(C)C2=O; CN1C(=N/C(=C\c2ccc(cc2
    )N(C)CCO)/C1=O)/C=C/c3ccccc3; CN(CCO)c1c
    cc(cc1)C=C2N=C(C=Cc3ccccc3)N(C)C2=O    		 (5~{Z})-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-2-[(~{E})-2-phenylethenyl]imidazol-4-one
    34706
    NI5
    CHEMBL2180955
    ZINC000095575674    		 1 C21 H28 N4 O4 S InChI=1S/C21H28N4O4S/c1-3
    -13-29-19-8-7-15(30(27,28
    )25-11-9-24(2)10-12-25)14
    -17(19)20-22-18-6-4-5-16(
    18)21(26)23-20/h7-8,14H,3
    -6,9-13H2,1-2H3,(H,22,23,
    26);
    GVJMOYXLONOQAI-UHFFFAOYSA-N    		 CCCOc1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)S(=O)
    (=O)N4CCN(CC4)C; O=S(=O)(c3cc(C1=NC2=C(C
    (=O)N1)CCC2)c(OCCC)cc3)N4CCN(C)CC4; CCCO
    c1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)[S](=O)(=
    O)N4CCN(C)CC4    		 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
    34707
    NI6    		 1 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(21-2
    5-11-6-4-7-12-25)23-38-28
    (22-26-13-8-5-9-14-26)29(
    35)33-18-10-15-24-16-19-3
    2-20-17-24/h4-9,11-14,16-
    17,19-20,27-28H,10,15,18,
    21-23H2,1-3H3,(H,33,35)(H
    ,34,36)/t27-,28+/m0/s1;
    HIUHMRVLQNHDQV-WUFINQPMSA-N    		 CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C
    (=O)NCCCc2ccncc2)Cc3ccccc3; CC(C)(C)OC(=
    O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(
    =O)NCCCc3ccncc3; CC(C)(C)OC(=O)NC(Cc1ccc
    cc1)CSC(Cc1ccccc1)C(=O)NCCCc1ccncc1; CC(
    C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)N
    CCCc2ccncc2)Cc3ccccc3; CC(C)(C)OC(=O)NC(
    Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3ccncc
    3    		 tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    34708
    NI7
    ZINC000095920721    		 4 C20 H21 N3 O4 InChI=1S/C20H21N3O4/c24-1
    5-5-1-3-13(7-15)11-22-17-
    9-21-10-18(17)23(20(27)19
    (22)26)12-14-4-2-6-16(25)
    8-14/h1-8,17-18,21,24-25H
    ,9-12H2/t17-,18-/m0/s1;
    APIFWVNKKSBMAV-ROUUACIJSA-N    		 c1cc(cc(c1)O)CN2[C@H]3CNC[C@@H]3N(C(=O)C
    2=O)Cc4cccc(c4)O; Oc1cccc(CN2[CH]3CNC[CH
    ]3N(Cc4cccc(O)c4)C(=O)C2=O)c1; O=C1C(=O)
    N(C3CNCC3N1Cc2cccc(O)c2)Cc4cccc(O)c4; c1
    cc(cc(c1)O)CN2C3CNCC3N(C(=O)C2=O)Cc4cccc
    (c4)O; Oc1cccc(CN2[C@H]3CNC[C@@H]3N(Cc4c
    ccc(O)c4)C(=O)C2=O)c1    		 (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
    34709
    NI8
    ZINC000098209227    		 2 C22 H25 N3 O4 InChI=1S/C22H25N3O4/c26-1
    3-17-5-1-3-15(7-17)11-24-
    19-9-23-10-20(19)25(22(29
    )21(24)28)12-16-4-2-6-18(
    8-16)14-27/h1-8,19-20,23,
    26-27H,9-14H2/t19-,20-/m0
    /s1;
    BNGHHYKOKSEZPO-PMACEKPBSA-N    		 c1cc(cc(c1)CO)CN2C3CNCC3N(C(=O)C2=O)Cc4c
    ccc(c4)CO; c1cc(cc(c1)CO)CN2[C@H]3CNC[C@
    @H]3N(C(=O)C2=O)Cc4cccc(c4)CO; OCc1cccc(
    CN2[C@H]3CNC[C@@H]3N(Cc4cccc(CO)c4)C(=O)
    C2=O)c1; OCc1cccc(CN2[CH]3CNC[CH]3N(Cc4c
    ccc(CO)c4)C(=O)C2=O)c1; O=C1C(=O)N(C3CNC
    C3N1Cc2cccc(c2)CO)Cc4cccc(c4)CO    		 (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
    34710
    NI9
    ZINC000013643058    		 11 C7 H11 F N O7 P2 InChI=1S/C7H10FNO7P2/c8-6
    -2-1-3-9(4-6)5-7(10,17(11
    ,12)13)18(14,15)16/h1-4,1
    0H,5H2,(H3-,11,12,13,14,1
    5,16)/p+1;
    LSEAIOLITUIQJU-UHFFFAOYSA-O    		 c1cc(c[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O)
    F; OC(C[n+]1cccc(F)c1)([P](O)(O)=O)[P](O
    )(O)=O; Fc1ccc[n+](c1)CC(O)(P(=O)(O)O)P(
    =O)(O)O    		 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM
    34711
    NIA
    CHEMBL538118
    ZINC000013514749    		 2 C8 H13 N4 O9 P InChI=1S/C8H13N4O9P/c9-6-
    7(12(15)16)10-2-11(6)8-5(
    14)4(13)3(21-8)1-20-22(17
    ,18)19/h2-5,8,13-14H,1,9H
    2,(H2,17,18,19)/t3-,4-,5-
    ,8-/m1/s1;
    YVRCVGZPIYHJLU-AFCXAGJDSA-N    		 Nc1n(cnc1[N+]([O-])=O)[C@@H]2O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]2O; c1nc(c(n1C2C
    (C(C(O2)COP(=O)(O)O)O)O)N)[N+](=O)[O-];
    c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO
    P(=O)(O)O)O)O)N)[N+](=O)[O-]; Nc1n(cnc1[
    N+]([O-])=O)[CH]2O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]2O; [O-][N+](=O)c1ncn(c1N)C2OC(C
    (O)C2O)COP(=O)(O)O    		 ((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1H-IMIDAZOL-1-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE;
    4-NITRO-5-AMINOIMIDAZOLE RIBONUCLEOTIDE;
    NITRO AIR
    34712
    NIB    		 1 C22 H29 Cl2 N3 O3 InChI=1S/C22H29Cl2N3O3/c2
    3-15-19(28)27-9-5-21(6-10
    -27)13-18(14-21)25-20(29)
    22(7-11-30-12-8-22)26-17-
    3-1-16(24)2-4-17/h1-4,18,
    26H,5-15H2,(H,25,29);
    RTEWATSQXQLGJD-UHFFFAOYSA-N    		 ClCC(=O)N1CCC2(CC1)CC(C2)NC(=O)C3(CCOCC3
    )Nc4ccc(Cl)cc4; c1cc(ccc1NC2(CCOCC2)C(=O
    )NC3CC4(C3)CCN(CC4)C(=O)CCl)Cl    		 N-[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide
    34713
    NIC
    ZINC000002047023    		 1 C5 H7 N O7 InChI=1S/C5H7NO7/c7-3(8)1
    -2(6(12)13)4(9)5(10)11/h2
    ,4,9H,1H2,(H,7,8)(H,10,11
    )/t2-,4+/m0/s1;
    ZTJSGPUFCRRTOT-ZAFYKAAXSA-N    		 C(C(C(C(=O)O)O)[N+](=O)[O-])C(=O)O; O[CH
    ]([CH](CC(O)=O)[N+]([O-])=O)C(O)=O; O=C(
    O)C(O)C([N+]([O-])=O)CC(=O)O; O[C@H]([C@
    H](CC(O)=O)[N+]([O-])=O)C(O)=O; C([C@@H]
    ([C@H](C(=O)O)O)[N+](=O)[O-])C(=O)O    		 NITROISOCITRIC ACID
    34714
    NID
    DB04479
    ZINC000003871028    		 2 C9 H5 N O3 InChI=1S/C9H5NO3/c11-9-5-
    4-6-7(9)2-1-3-8(6)10(12)1
    3/h1-5H;
    UUNZJPCKMDLQPO-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc2C(=O)C=Cc12; c1cc2c(c
    (c1)[N+](=O)[O-])C=CC2=O; [O-][N+](=O)c1
    cccc2c1C=CC2=O    		 4-NITRO-INDEN-1-ONE
    34715
    NIE
    CHEMBL15625
    ZINC000008637290    		 6 C2 H5 N O2 InChI=1S/C2H5NO2/c1-2-3(4
    )5/h2H2,1H3;
    MCSAJNNLRCFZED-UHFFFAOYSA-N    		 CC[N+]([O-])=O; [O-][N+](=O)CC; CC[N+](=
    O)[O-]    		 nitroethane
    34716
    NIF
    CHEMBL1234739
    ZINC000000213538    		 2 C11 H15 N5 O S InChI=1S/C11H15N5OS/c1-2-
    9-14-16-10(17)7-8(13-11(1
    6)18-9)15-5-3-12-4-6-15/h
    7,12H,2-6H2,1H3;
    WUYNDJNASMITGA-UHFFFAOYSA-N    		 CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3; O=C1C=
    C(N=C2SC(=NN12)CC)N3CCNCC3    		 2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
    34717
    NIG
    ZINC000001532658    		 1 C6 H10 N2 O4 InChI=1S/C6H10N2O4/c7-3-8
    -4(6(11)12)1-2-5(9)10/h3-
    4H,1-2H2,(H2,7,8)(H,9,10)
    (H,11,12)/t4-/m0/s1;
    NRXIKWMTVXPVEF-BYPYZUCNSA-N    		 OC(=O)CC[C@H](NC=N)C(O)=O; [H]N=CNC(CCC(
    =O)O)C(=O)O; [H]/N=C\N[C@@H](CCC(=O)O)C(
    =O)O; O=C(O)CCC(NC=[N@H])C(=O)O; OC(=O)C
    C[CH](NC=N)C(O)=O    		 N-(IMINOMETHYL)-L-GLUTAMIC ACID;
    N-FORMIMINO-L-GLUTAMATE
    34718
    NIH
    CHEMBL4068067
    ZINC000095920649    		 4 C14 H10 F6 N4 O3 InChI=1S/C14H10F6N4O3/c15
    -13(16,17)7-1-6(2-8(3-7)1
    4(18,19)20)4-21-12-22-5-9
    (10(25)23-12)11(26)24-27/
    h1-3,5,27H,4H2,(H,24,26)(
    H2,21,22,23,25);
    FNNKXGWDBVPDKY-UHFFFAOYSA-N    		 c1c(cc(cc1C(F)(F)F)C(F)(F)F)CNC2=NC=C(C(
    =O)N2)C(=O)NO; ONC(=O)C1=CN=C(NCc2cc(cc(
    c2)C(F)(F)F)C(F)(F)F)NC1=O; FC(F)(F)c1cc
    (cc(c1)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)N
    O    		 2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE;
    AZ12194344
    34719
    NII
    CHEMBL402205
    ZINC000029041171    		 0 C30 H42 N6 O6 InChI=1S/C30H42N6O6/c1-33
    (2)11-7-13-35-27(39)19-17
    -22(32-10-6-16-38)26-24-2
    0(28(40)36(30(26)42)14-8-
    12-34(3)4)18-21(31-9-5-15
    -37)25(23(19)24)29(35)41/
    h17-18,31-32,37-38H,5-16H
    2,1-4H3;
    XRDZCSQPAUGHQH-UHFFFAOYSA-N    		 CN(C)CCCN1C(=O)c2cc(c3c4c2c(c(cc4C(=O)N(
    C3=O)CCCN(C)C)NCCCO)C1=O)NCCCO; CN(C)CCC
    N1C(=O)c2cc(NCCCO)c3C(=O)N(CCCN(C)C)C(=O
    )c4cc(NCCCO)c(C1=O)c2c34; O=C4c3c2c(c(cc
    1C(=O)N(C(=O)c(c12)c(NCCCO)c3)CCCN(C)C)N
    CCCO)C(=O)N4CCCN(C)C    		 2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxypropyl)amino]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
    34720
    NIJ    		 1 C15 H15 F N2 O InChI=1S/C15H15FN2O/c1-11
    -7-8-17-10-14(11)18-15(19
    )6-5-12-3-2-4-13(16)9-12/
    h2-4,7-10H,5-6H2,1H3,(H,1
    8,19);
    RBRNVPIASJICKN-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)CCc2cccc(F)c2; Cc1ccncc1N
    C(=O)CCc2cccc(c2)F; O=C(Nc1cnccc1C)CCc1c
    ccc(F)c1    		 3-(3-fluorophenyl)-N-(4-methylpyridin-3-yl)propanamide
    34721
    NIK    		 0 H10 Ni O5 InChI=1/Ni.5H2O/h;5*1H2/q
    +2;;;;;/rH10NiO5/c2-1(3,4
    ,5)6/h2-6H2/q+2;
    UGPVTRURLDPKAX-ROBZPZEMAN    		 [OH2][Ni+2]([OH2])([OH2])([OH2])[OH2]; O
    |[Ni++](|O)(|O)(|O)|O    		 PENTAAQUANICKEL
    34722
    NIL
    CHEMBL255863
    DB04868
    ZINC000006716957    		 7 C28 H22 F3 N7 O InChI=1S/C28H22F3N7O/c1-1
    7-5-6-19(10-25(17)37-27-3
    3-9-7-24(36-27)20-4-3-8-3
    2-14-20)26(39)35-22-11-21
    (28(29,30)31)12-23(13-22)
    38-15-18(2)34-16-38/h3-16
    H,1-2H3,(H,35,39)(H,33,36
    ,37);
    HHZIURLSWUIHRB-UHFFFAOYSA-N    		 Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n
    4)c5cccnc5)c3)cc(c2)C(F)(F)F; Cc1ccc(cc1
    Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5c
    c(nc5)C)C(F)(F)F; FC(F)(F)c1cc(cc(c1)n2c
    c(nc2)C)NC(=O)c5ccc(c(Nc4nc(c3cccnc3)ccn
    4)c5)C    		 Nilotinib;
    4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
    34723
    NIM
    CHEMBL56367
    DB04743
    ZINC000004617749    		 6 C13 H12 N2 O5 S InChI=1S/C13H12N2O5S/c1-2
    1(18,19)14-12-8-7-10(15(1
    6)17)9-13(12)20-11-5-3-2-
    4-6-11/h2-9,14H,1H3;
    HYWYRSMBCFDLJT-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O
    -]; C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]
    ([O-])=O; [O-][N+](=O)c2cc(Oc1ccccc1)c(c
    c2)NS(=O)(=O)C    		 4-NITRO-2-PHENOXYMETHANESULFONANILIDE;
    NIMESULIDE
    34724
    NIN
    CHEMBL114070
    DB02680
    ZINC000001683353    		 3 C6 H4 N2 O4 InChI=1S/C6H4N2O4/c9-7(10
    )5-2-1-3-6(4-5)8(11)12/h1
    -4H;
    WDCYWAQPCXBPJA-UHFFFAOYSA-N    		 c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]; O=
    [N+]([O-])c1cccc([N+]([O-])=O)c1; [O-][N
    +](=O)c1cccc(c1)[N+]([O-])=O    		 DINITROPHENYLENE
    34725
    NIO
    CHEMBL573
    DB00627
    ZINC000000001795    		 101 C6 H5 N O2 InChI=1S/C6H5NO2/c8-6(9)5
    -2-1-3-7-4-5/h1-4H,(H,8,9
    );
    PVNIIMVLHYAWGP-UHFFFAOYSA-N    		 O=C(O)c1cccnc1; c1cc(cnc1)C(=O)O; OC(=O)
    c1cccnc1    		 NICOTINIC ACID
    34726
    NIP
    DB08273    		 2 C14 H16 I N2 O6 InChI=1S/C14H17IN2O6/c15-
    10-6-9(7-11(14(10)21)17(2
    2)23)8-12(18)16-5-3-1-2-4
    -13(19)20/h6-7,21H,1-5,8H
    2,(H,16,18)(H,19,20)/p-1;
    LKGGMBQFWIIXJM-UHFFFAOYSA-M    		 c1c(cc(c(c1[N+](=O)[O-])O)I)CC(=O)NCCCCC
    C(=O)[O-]; Oc1c(I)cc(CC(=O)NCCCCCC([O-])
    =O)cc1[N+]([O-])=O; Ic1cc(cc([N+]([O-])=
    O)c1O)CC(=O)NCCCCCC([O-])=O    		 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION
    34727
    NIQ
    ZINC000003246457    		 4 C13 H22 N4 O2 InChI=1S/C13H22N4O2/c1-2-
    3-8-17-11(14)10(12(18)16-
    13(17)19)15-9-6-4-5-7-9/h
    9,15H,2-8,14H2,1H3,(H,16,
    18,19);
    QSWLLYQXNWLJDT-UHFFFAOYSA-N    		 CCCCN1C(=C(C(=O)NC1=O)NC2CCCC2)N; CCCCN1
    C(=O)NC(=O)C(=C1N)NC2CCCC2; O=C1C(=C(N)N
    (C(=O)N1)CCCC)NC2CCCC2    		 6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3H)-dione
    34728
    NIR
    ZINC000058649987    		 1 C11 H18 N2 O4 InChI=1S/C11H18N2O4/c1-6-
    8(14)9(15)11(17-6)13-4-2-
    3-7(5-13)10(12)16/h2-3,6-
    9,11,14-15H,4-5H2,1H3,(H2
    ,12,16)/t6-,7+,8-,9-,11+/
    m1/s1;
    MYKCTORFOIHUSG-LALMQGGXSA-N    		 CC1C(C(C(O1)N2CC=CC(C2)C(=O)N)O)O; C[C@H
    ]1O[C@@H]([C@H](O)[C@@H]1O)N2CC=C[C@@H](
    C2)C(N)=O; O=C(N)C1C=CCN(C1)C2OC(C(O)C2O
    )C; C[C@@H]1[C@H]([C@H](C(O1)N2CC=CC(C2)
    C(=O)N)O)O; C[CH]1O[CH]([CH](O)[CH]1O)N2
    CC=C[CH](C2)C(N)=O    		 3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-DIHYDROXY-5-METHYLTETRAHYDRO-2-FURANYL]PYRIDINIUM
    34729
    NIS
    CHEMBL261886
    ZINC000005167659    		 1 C3 H7 N O2 InChI=1S/C3H7NO2/c1-3(2)4
    (5)6/h3H,1-2H3;
    FGLBSLMDCBOPQK-UHFFFAOYSA-N    		 [O-][N+](=O)C(C)C; CC(C)[N+]([O-])=O; CC
    (C)[N+](=O)[O-]    		 2-NITROPROPANE
    34730
    NIT
    CHEMBL14282
    ZINC000003860644    		 0 C6 H6 N2 O2 InChI=1S/C6H6N2O2/c7-5-1-
    3-6(4-2-5)8(9)10/h1-4H,7H
    2;
    TYMLOMAKGOJONV-UHFFFAOYSA-N    		 O=[N+]([O-])c1ccc(N)cc1; Nc1ccc(cc1)[N+]
    ([O-])=O; c1cc(ccc1N)[N+](=O)[O-]    		 4-NITROANILINE;
    PARANITROANILINE
    34731
    NIU
    DB08274
    ZINC000013741430    		 2 C19 H22 O3 InChI=1S/C19H22O3/c1-2-14
    (13-9-5-3-6-10-13)17-18(2
    0)15-11-7-4-8-12-16(15)22
    -19(17)21/h3,5-6,9-10,14,
    20H,2,4,7-8,11-12H2,1H3/t
    14-/m0/s1;
    YKJXQZGJGDTEOC-AWEZNQCLSA-N    		 CCC(c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O)O; C
    C[CH](c1ccccc1)C2=C(O)C3=C(CCCCC3)OC2=O;
    O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCC3;
    CC[C@@H](c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O
    )O; CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCC3
    )OC2=O    		 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE
    34732
    NIV
    CHEMBL57
    DB00238    		 0 C15 H14 N4 O InChI=1/C15H14N4O/c1-9-6-
    8-17-14-12(9)18-15(20)11-
    3-2-7-16-13(11)19(14)10-4
    -5-10/h2-3,6-8,10H,4-5H2,
    1H3,(H,18,20)/f/h18H;
    NQDJXKOVJZTUJA-GPQMBLKYCB    		 Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12; O=C2N
    c1c(ccnc1N(c3ncccc23)C4CC4)C; Cc1ccnc2c1
    NC(=O)c3cccnc3N2C4CC4    		 NEVIRAPINE
    34733
    NIW    		 2 C21 H24 N2 O7 InChI=1S/C21H24N2O7/c1-12
    (2)30-21(25)18-14(4)22-13
    (3)17(20(24)29-10-9-28-5)
    19(18)15-7-6-8-16(11-15)2
    3(26)27/h6-8,11-12H,9-10H
    2,1-5H3;
    SJJUCKCPGPCJQM-UHFFFAOYSA-N    		 COCCOC(=O)c1c(C)nc(C)c(C(=O)OC(C)C)c1c2c
    ccc(c2)[N+]([O-])=O; O=C(c1c(c(c(nc1C)C)
    C(OC(C)C)=O)c2cc([N+]([O-])=O)ccc2)OCCOC
    ; Cc1c(c(c(c(n1)C)C(=O)OC(C)C)c2cccc(c2)
    [N+](=O)[O-])C(=O)OCCOC    		 2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;
    Nimodipine M (dehydro)
    34734
    NIX
    CHEMBL5
    DB00779
    ZINC000000057421    		 0 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-3-
    14-6-9(12(16)17)10(15)8-5
    -4-7(2)13-11(8)14/h4-6H,3
    H2,1-2H3,(H,16,17);
    MHWLWQUZZRMNGJ-UHFFFAOYSA-N    		 CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12; CCN1C=
    C(C(=O)c2c1nc(cc2)C)C(=O)O; O=C2c1c(nc(c
    c1)C)N(C=C2C(=O)O)CC    		 NALIDIXIC ACID
    34735
    NIY
    CHEMBL1234745
    DB03867
    ZINC000034800261    		 10 C9 H10 N2 O5 InChI=1S/C9H10N2O5/c10-6(
    9(13)14)3-5-1-2-8(12)7(4-
    5)11(15)16/h1-2,4,6,12H,3
    ,10H2,(H,13,14)/t6-/m0/s1;
    FBTSQILOGYXGMD-LURJTMIESA-N    		 N[CH](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O;
    c1cc(c(cc1C[C@@H](C(=O)O)N)[N+](=O)[O-]
    )O; c1cc(c(cc1CC(C(=O)O)N)[N+](=O)[O-])O
    ; O=[N+]([O-])c1cc(ccc1O)CC(C(=O)O)N; N[
    C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O    		 META-NITRO-TYROSINE
    34736
    NIZ
    CHEMBL64
    DB00951
    ZINC000000001590    		 23 C6 H7 N3 O InChI=1S/C6H7N3O/c7-9-6(1
    0)5-1-3-8-4-2-5/h1-4H,7H2
    ,(H,9,10);
    QRXWMOHMRWLFEY-UHFFFAOYSA-N    		 c1cnccc1C(=O)NN; O=C(NN)c1ccncc1; NNC(=O
    )c1ccncc1    		 pyridine-4-carbohydrazide;
    isonicotinic acid hydrazid
    34737
    NJ0    		 1 C31 H32 N4 O2 S InChI=1S/C31H32N4O2S/c36-
    30(19-26-13-7-15-32-20-26
    )35-28(17-24-9-3-1-4-10-2
    4)23-38-29(18-25-11-5-2-6
    -12-25)31(37)34-22-27-14-
    8-16-33-21-27/h1-16,20-21
    ,28-29H,17-19,22-23H2,(H,
    34,37)(H,35,36)/t28-,29+/
    m0/s1;
    VWKVVAQTDPSAGA-URLMMPGGSA-N    		 O=C(Cc1cccnc1)NC(Cc1ccccc1)CSC(Cc1ccccc1
    )C(=O)NCc1cccnc1; c1ccc(cc1)CC(CSC(Cc2cc
    ccc2)C(=O)NCc3cccnc3)NC(=O)Cc4cccnc4; O=
    C(Cc1cccnc1)N[CH](CS[CH](Cc2ccccc2)C(=O)
    NCc3cccnc3)Cc4ccccc4; c1ccc(cc1)C[C@@H](
    CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3)NC(=O)
    Cc4cccnc4; O=C(Cc1cccnc1)N[C@H](CS[C@H](
    Cc2ccccc2)C(=O)NCc3cccnc3)Cc4ccccc4    		 (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl)methyl]propanamide
    34738
    NJ1
    CHEMBL4563518    		 4 C31 H44 N2 O9 S InChI=1S/C31H44N2O9S/c1-3
    -21(4-2)17-33(43(38,39)24
    -12-10-23(11-13-24)28(36)
    19-34)18-27(35)26(16-22-8
    -6-5-7-9-22)32-31(37)42-2
    9-20-41-30-25(29)14-15-40
    -30/h5-13,21,25-30,34-36H
    ,3-4,14-20H2,1-2H3,(H,32,
    37)/t25-,26-,27+,28-,29-,
    30+/m0/s1;
    MUFRSZQYYJFBJT-YKDYVCSNSA-N    		 CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O
    [CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(c
    c4)[CH](O)CO; CCC(CC)CN(C[C@H]([C@H](Cc1
    ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)
    O)S(=O)(=O)c4ccc(cc4)[C@H](CO)O; CCC(CC)
    CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H
    ]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(c
    c4)[C@@H](O)CO; C(C(Cc1ccccc1)NC(OC2C3C(
    OC2)OCC3)=O)(CN(CC(CC)CC)S(c4ccc(cc4)C(C
    O)O)(=O)=O)O; CCC(CC)CN(CC(C(Cc1ccccc1)N
    C(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)
    C(CO)O    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
    34739
    NJ2    		 2 C28 H24 F N7 O2 InChI=1S/C28H24FN7O2/c1-2
    -38-20-8-10-23(31-16-20)2
    7-35-34-26(36(27)25-6-4-3
    -5-21(25)29)18-13-19(14-1
    8)32-28(37)24-9-7-17-15-3
    0-12-11-22(17)33-24/h3-12
    ,15-16,18-19H,2,13-14H2,1
    H3,(H,32,37)/t18-,19-;
    REKCDZNOLZJLBB-WGSAOQKQSA-N    		 CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)N
    C(=O)c5ccc6cnccc6n5; CCOc1ccc(nc1)c2nnc(
    [C@H]3C[C@@H](C3)NC(=O)c4ccc5cnccc5n4)n2
    c6ccccc6F; CCOc1ccc(nc1)c2nnc([CH]3C[CH]
    (C3)NC(=O)c4ccc5cnccc5n4)n2c6ccccc6F    		 ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,6-naphthyridine-2-carboxamide
    34740
    NJ3    		 1 C25 H35 Cl2 N3 O3 InChI=1S/C25H35Cl2N3O3/c1
    -18-15-25(16-19(2)33-18,2
    8-21-5-3-20(27)4-6-21)23(
    32)30-13-9-24(10-14-30)7-
    11-29(12-8-24)22(31)17-26
    /h3-6,18-19,28H,7-17H2,1-
    2H3/t18-,19+,25+;
    JLJRLKQYLPGKGI-XMZFGDCGSA-N    		 C[C@H]1CC(C[C@@H](C)O1)(Nc2ccc(Cl)cc2)C(
    =O)N3CCC4(CCN(CC4)C(=O)CCl)CC3; C[CH]1CC
    (C[CH](C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CCC4(C
    CN(CC4)C(=O)CCl)CC3; CC1CC(CC(O1)C)(C(=O
    )N2CCC3(CCN(CC3)C(=O)CCl)CC2)Nc4ccc(cc4)
    Cl; C[C@@H]1CC(C[C@@H](O1)C)(C(=O)N2CCC3
    (CCN(CC3)C(=O)CCl)CC2)Nc4ccc(cc4)Cl    		 2-chloranyl-1-[3-[(2R,6S)-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonyl-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
    34741
    NJ4
    CHEMBL4472701    		 2 C29 H40 N2 O8 S InChI=1S/C29H40N2O8S/c1-1
    9(2)16-31(40(35,36)23-11-
    9-22(10-12-23)20(3)32)17-
    26(33)25(15-21-7-5-4-6-8-
    21)30-29(34)39-27-18-38-2
    8-24(27)13-14-37-28/h4-12
    ,19-20,24-28,32-33H,13-18
    H2,1-3H3,(H,30,34)/t20-,2
    4+,25+,26-,27+,28-/m1/s1;
    NNSKRYOPSCFRHX-PHMAWBAJSA-N    		 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[C
    H]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4
    )[CH](C)O; CC(C)CN(C[C@@H](O)[C@H](Cc1cc
    ccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S
    ](=O)(=O)c4ccc(cc4)[C@@H](C)O; CC(C)CN(C
    C(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O
    )(=O)c4ccc(cc4)C(C)O; C[C@H](c1ccc(cc1)S
    (=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O
    [C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O; CC
    (CN(CC(C(Cc1ccccc1)NC(OC3COC2C3CCO2)=O)O
    )S(c4ccc(cc4)C(C)O)(=O)=O)C    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    34742
    NJ5    		 1 C25 H42 N4 O18 P2 InChI=1S/C25H42N4O18P2/c1
    -2-6-15(31)26-9-5-3-4-7-1
    6(32)27-18-21(36)19(34)13
    (11-30)45-24(18)46-49(41,
    42)47-48(39,40)43-12-14-2
    0(35)22(37)23(44-14)29-10
    -8-17(33)28-25(29)38/h8,1
    0,13-14,18-24,30,34-37H,2
    -7,9,11-12H2,1H3,(H,26,31
    )(H,27,32)(H,39,40)(H,41,
    42)(H,28,33,38)/t13-,14-,
    18-,19-,20-,21-,22-,23-,2
    4-/m1/s1;
    MGZXRAPGBJHSCZ-HDEQREAESA-N    		 CCCC(=O)NCCCCCC(=O)NC1C(C(C(OC1OP(=O)(O)
    OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)
    O)CO)O)O; CCCC(=O)NCCCCCC(=O)N[C@@H]1[C@
    @H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(
    =O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@
    @H]2O)N3C=CC(=O)NC3=O; CCCC(=O)NCCCCCC(=
    O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(
    =O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@
    H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O; CCCC(=
    O)NCCCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO
    )O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH
    ]([CH](O)[CH]2O)N3C=CC(=O)NC3=O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[6-(butanoylamino)hexanoylamino]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
    34743
    NJ6    		 2 C20 H30 N6 O InChI=1S/C20H30N6O/c1-25(
    2)19(27)17-11-13-12-22-20
    (23-15-9-7-14(21)8-10-15)
    24-18(13)26(17)16-5-3-4-6
    -16/h11-12,14-16H,3-10,21
    H2,1-2H3,(H,22,23,24)/t14
    -,15-;
    HZJPJDOVXYTUTI-SHTZXODSSA-N    		 CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)
    nc2n1C4CCCC4; CN(C)C(=O)c1cc2cnc(nc2n1C3
    CCCC3)NC4CCC(CC4)N; CN(C)C(=O)c1cc2cnc(N
    [CH]3CC[CH](N)CC3)nc2n1C4CCCC4    		 2-[(4-azanylcyclohexyl)amino]-7-cyclopentyl-~{N},~{N}-dimethyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    34744
    NJ7
    CHEMBL4552821    		 2 C30 H42 N2 O9 S InChI=1S/C30H42N2O9S/c1-3
    -20(2)16-32(42(37,38)23-1
    1-9-22(10-12-23)27(35)18-
    33)17-26(34)25(15-21-7-5-
    4-6-8-21)31-30(36)41-28-1
    9-40-29-24(28)13-14-39-29
    /h4-12,20,24-29,33-35H,3,
    13-19H2,1-2H3,(H,31,36)/t
    20-,24-,25-,26+,27+,28-,2
    9+/m0/s1;
    ZFBZVUBZCNSMDT-JTBOUOTJSA-N    		 C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(
    CC(C)CC)S(c4ccc(cc4)C(CO)O)(=O)=O)O; CCC
    (C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3
    )O)S(=O)(=O)c4ccc(cc4)C(CO)O; CC[C@H](C)
    CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2C
    O[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)
    [C@@H](CO)O; CC[CH](C)CN(C[CH](O)[CH](Cc
    1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S]
    (=O)(=O)c4ccc(cc4)[CH](O)CO; CC[C@H](C)C
    N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]
    2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc
    4)[C@H](O)CO    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    34745
    NJ8
    CHEMBL1234746
    ZINC000058649988    		 2 C16 H14 Cl N O2 InChI=1S/C16H14ClNO2/c1-2
    -3-11-4-7-16(14(19)9-11)2
    0-15-6-5-12(10-18)8-13(15
    )17/h4-9,19H,2-3H2,1H3;
    KUCPXASBGVCWFQ-UHFFFAOYSA-N    		 Clc2cc(C#N)ccc2Oc1ccc(cc1O)CCC; CCCc1ccc
    (Oc2ccc(cc2Cl)C#N)c(O)c1; CCCc1ccc(c(c1)
    O)Oc2ccc(cc2Cl)C#N    		 3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile
    34746
    NJ9    		 4 C18 H25 N5 O4 InChI=1S/C18H25N5O4/c19-1
    7(20)13-1-3-14(4-2-13)23-
    12-15(27-18(23)26)11-22-9
    -7-21(8-10-22)6-5-16(24)2
    5/h1-4,15H,5-12H2,(H3,19,
    20)(H,24,25)/t15-/m0/s1;
    BILBLZKBVDSYSZ-HNNXBMFYSA-N    		 [H]/N=C(\c1ccc(cc1)N2C[C@@H](OC2=O)CN3CC
    N(CC3)CCC(=O)O)/N; N=C(N)c1ccc(cc1)N1CC(
    CN2CCN(CCC(=O)O)CC2)OC1=O; c1cc(ccc1C(=N
    )N)N2CC(OC2=O)CN3CCN(CC3)CCC(=O)O; NC(=N
    )c1ccc(cc1)N2C[CH](CN3CCN(CC3)CCC(O)=O)O
    C2=O; NC(=N)c1ccc(cc1)N2C[C@H](CN3CCN(CC
    3)CCC(O)=O)OC2=O    		 3-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid
    34747
    NJA
    CHEMBL4470821    		 2 C29 H40 N2 O8 S InChI=1S/C29H40N2O8S/c1-1
    9(2)16-31(40(35,36)23-11-
    9-22(10-12-23)20(3)32)17-
    26(33)25(15-21-7-5-4-6-8-
    21)30-29(34)39-27-18-38-2
    8-24(27)13-14-37-28/h4-12
    ,19-20,24-28,32-33H,13-18
    H2,1-3H3,(H,30,34)/t20-,2
    4-,25-,26+,27-,28+/m0/s1;
    NNSKRYOPSCFRHX-QKULBLGOSA-N    		 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[C
    H]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4
    )[CH](C)O; CC(C)CN(C[C@@H](O)[C@H](Cc1cc
    ccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S
    ](=O)(=O)c4ccc(cc4)[C@H](C)O; CC(C)CN(CC
    (C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)
    (=O)c4ccc(cc4)C(C)O; C[C@@H](c1ccc(cc1)S
    (=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O
    [C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O; C(
    C(C(Cc1ccccc1)NC(OC3C2CCOC2OC3)=O)O)N(CC
    (C)C)S(c4ccc(cc4)C(C)O)(=O)=O    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    34748
    NJB    		 2 C28 H24 Cl N7 O2 InChI=1S/C28H24ClN7O2/c1-
    2-38-19-9-10-23(32-16-19)
    27-35-34-26(36(27)24-8-4-
    3-6-21(24)29)17-14-18(15-
    17)33-28(37)20-11-13-30-2
    2-7-5-12-31-25(20)22/h3-1
    3,16-18H,2,14-15H2,1H3,(H
    ,33,37)/t17-,18-;
    YGQJTDMFOBJBPB-IYARVYRRSA-N    		 CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=
    O)c4ccnc5cccnc45)n2c6ccccc6Cl; CCOc1ccc(
    nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccnc5ccc
    nc45)n2c6ccccc6Cl; CCOc1ccc(nc1)c2nnc(n2
    c3ccccc3Cl)C4CC(C4)NC(=O)c5ccnc6c5nccc6    		 ~{N}-[3-[4-(2-chlorophenyl)-5-(5-ethoxypyridin-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
    34749
    NJC    		 1 C25 H35 Cl2 N3 O3 InChI=1S/C25H35Cl2N3O3/c1
    -17-11-25(12-18(2)33-17,2
    9-21-5-3-20(27)4-6-21)23(
    32)28-16-19-13-24(14-19)7
    -9-30(10-8-24)22(31)15-26
    /h3-6,17-19,29H,7-16H2,1-
    2H3,(H,28,32)/t17-,18+,25
    +;
    VKCPAUKDEASHHH-FLJMWOENSA-N    		 CC1CC(CC(O1)C)(C(=O)NCC2CC3(C2)CCN(CC3)C
    (=O)CCl)Nc4ccc(cc4)Cl; C[CH]1CC(C[CH](C)
    O1)(Nc2ccc(Cl)cc2)C(=O)NCC3CC4(CCN(CC4)C
    (=O)CCl)C3; C[C@@H]1CC(C[C@H](C)O1)(Nc2c
    cc(Cl)cc2)C(=O)NCC3CC4(CCN(CC4)C(=O)CCl)
    C3; C[C@@H]1CC(C[C@@H](O1)C)(C(=O)NCC2CC
    3(C2)CCN(CC3)C(=O)CCl)Nc4ccc(cc4)Cl    		 (2S,6R)-N-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxane-4-carboxamide
    34750
    NJD
    CHEMBL3799807
    ZINC000034230695    		 1 C21 H20 N8 O InChI=1S/C21H20N8O/c1-30-
    21-27-19(22-9-8-13-11-23-
    18-5-3-2-4-16(13)18)26-20
    (28-21)25-15-6-7-17-14(10
    -15)12-24-29-17/h2-7,10-1
    2,23H,8-9H2,1H3,(H,24,29)
    (H2,22,25,26,27,28);
    NSJQROISOSHTBB-UHFFFAOYSA-N    		 COc1nc(nc(n1)Nc2ccc3c(c2)cn[nH]3)NCCc4c[
    nH]c5c4cccc5; n2cc1cc(ccc1n2)Nc3nc(nc(OC
    )n3)NCCc5c4ccccc4nc5; COc1nc(NCCc2c[nH]c
    3ccccc23)nc(Nc4ccc5[nH]ncc5c4)n1    		 N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
    34751
    NJE    		 1 C13 H19 N3 O InChI=1S/C13H19N3O/c1-11-
    5-6-14-9-12(11)15-13(17)1
    0-16-7-3-2-4-8-16/h5-6,9H
    ,2-4,7-8,10H2,1H3,(H,15,1
    7);
    KNBSSRRKRQQGOO-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)CN2CCCCC2; O=C(CN1CCCCC1)
    Nc1cnccc1C    		 N-(4-methylpyridin-3-yl)-2-(piperidin-1-yl)acetamide
    34752
    NJF    		 4 C18 H24 N4 O3 InChI=1S/C18H24N4O3/c19-1
    8(20)14-3-1-13(2-4-14)16-
    10-15(25-21-16)11-22-7-5-
    12(6-8-22)9-17(23)24/h1-4
    ,12,15H,5-11H2,(H3,19,20)
    (H,23,24)/t15-/m0/s1;
    DSCOBQPYUCWBKA-HNNXBMFYSA-N    		 c1cc(ccc1C2=NOC(C2)CN3CCC(CC3)CC(=O)O)C(
    =N)N; NC(=N)c1ccc(cc1)C2=NO[C@H](CN3CCC(
    CC3)CC(O)=O)C2; NC(=N)c1ccc(cc1)C2=NO[CH
    ](CN3CCC(CC3)CC(O)=O)C2; [H]/N=C(\c1ccc(
    cc1)C2=NO[C@@H](C2)CN3CCC(CC3)CC(=O)O)/N
    ; O=C(O)CC1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)
    C(=N)N    		 (1-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperidin-4-yl)acetic acid
    34753
    NJG
    CHEMBL4521688    		 4 C30 H42 N2 O9 S InChI=1S/C30H42N2O9S/c1-3
    -20(2)16-32(42(37,38)23-1
    1-9-22(10-12-23)27(35)18-
    33)17-26(34)25(15-21-7-5-
    4-6-8-21)31-30(36)41-28-1
    9-40-29-24(28)13-14-39-29
    /h4-12,20,24-29,33-35H,3,
    13-19H2,1-2H3,(H,31,36)/t
    20-,24-,25-,26+,27-,28-,2
    9+/m0/s1;
    ZFBZVUBZCNSMDT-XXHYDFKDSA-N    		 C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(
    CC(C)CC)S(c4ccc(cc4)C(CO)O)(=O)=O)O; CCC
    (C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3
    )O)S(=O)(=O)c4ccc(cc4)C(CO)O; CC[C@H](C)
    CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2C
    O[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)
    [C@H](CO)O; CC[C@H](C)CN(C[C@@H](O)[C@H]
    (Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H
    ]23)[S](=O)(=O)c4ccc(cc4)[C@@H](O)CO; CC
    [CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O
    [CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(c
    c4)[CH](O)CO    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    34754
    NJH    		 2 C23 H18 Cl N7 O InChI=1S/C23H18ClN7O/c24-
    15-5-1-2-7-18(15)31-19(16
    -8-10-25-14-27-16)29-30-2
    1(31)22-11-23(12-22,13-22
    )28-20(32)17-6-3-4-9-26-1
    7/h1-10,14H,11-13H2,(H,28
    ,32)/t22-,23+;
    LCMJPWPEPRTLGD-ZRZAMGCNSA-N    		 c1ccc(c(c1)n2c(nnc2C34CC(C3)(C4)NC(=O)c5
    ccccn5)c6ccncn6)Cl; Clc1ccccc1n2c(nnc2C3
    4CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6    		 ~{N}-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
    34755
    NJI    		 1 C21 H27 Cl2 N3 O3 InChI=1S/C21H27Cl2N3O3/c2
    2-13-18(27)26-14-20(15-26
    )5-9-25(10-6-20)19(28)21(
    7-11-29-12-8-21)24-17-3-1
    -16(23)2-4-17/h1-4,24H,5-
    15H2;
    IPRLKWXVJOVXSN-UHFFFAOYSA-N    		 ClCC(=O)N1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4
    ccc(Cl)cc4)C1; c1cc(ccc1NC2(CCOCC2)C(=O)
    N3CCC4(CC3)CN(C4)C(=O)CCl)Cl    		 2-chloranyl-1-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
    34756
    NJJ
    CHEMBL4527553    		 2 C31 H44 N2 O9 S InChI=1S/C31H44N2O9S/c1-3
    -21(4-2)17-33(43(38,39)24
    -12-10-23(11-13-24)28(36)
    19-34)18-27(35)26(16-22-8
    -6-5-7-9-22)32-31(37)42-2
    9-20-41-30-25(29)14-15-40
    -30/h5-13,21,25-30,34-36H
    ,3-4,14-20H2,1-2H3,(H,32,
    37)/t25-,26-,27+,28+,29-,
    30+/m0/s1;
    MUFRSZQYYJFBJT-XBSCKGQLSA-N    		 CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O
    [CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(c
    c4)[CH](O)CO; CCC(CC)CN(CC(C(Cc1ccccc1)N
    C(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)
    C(CO)O; CCC(CC)CN(C[C@H]([C@H](Cc1ccccc1
    )NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O
    )(=O)c4ccc(cc4)[C@@H](CO)O; CCC(CC)CN(C[
    C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[
    C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C
    @H](O)CO; C(C)C(CN(CC(C(Cc1ccccc1)NC(OC3
    COC2C3CCO2)=O)O)S(c4ccc(cc4)C(CO)O)(=O)=
    O)CC    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
    34757
    NJK    		 2 C28 H24 F N7 O2 InChI=1S/C28H24FN7O2/c1-2
    -38-19-9-10-23(31-16-19)2
    7-35-34-26(36(27)25-8-4-3
    -6-20(25)29)17-14-18(15-1
    7)32-28(37)24-12-11-21-22
    (33-24)7-5-13-30-21/h3-13
    ,16-18H,2,14-15H2,1H3,(H,
    32,37)/t17-,18-;
    UWERITXAJHSFJS-IYARVYRRSA-N    		 CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c
    4ccc5ncccc5n4)n2c6ccccc6F; CCOc1ccc(nc1)
    c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccc5ncccc
    5n4)n2c6ccccc6F; CCOc1ccc(nc1)c2nnc(n2c3
    ccccc3F)C4CC(C4)NC(=O)c5ccc6c(n5)cccn6    		 ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-2-carboxamide
    34758
    NJL    		 0 C19 H14 F2 N2 O3 InChI=1S/C19H14F2N2O3/c1-
    23-17(7-4-11-2-5-13(24)6-
    3-11)22-16(19(23)26)10-12
    -8-14(20)18(25)15(21)9-12
    /h2-10,24-25H,1H3/b7-4+,1
    6-10-;
    VDZKKTGUASZPDB-RMASLCFXSA-N    		 CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=
    C/c3ccc(cc3)O; CN1C(=O)C(=Cc2cc(F)c(O)c(
    F)c2)N=C1C=Cc3ccc(O)cc3; CN1C(=O)/C(=C/c
    2cc(F)c(O)c(F)c2)N=C1/C=C/c3ccc(O)cc3; C
    N1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=Cc3cc
    c(cc3)O    		 (5~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-3-methyl-imidazol-4-one
    34759
    NJM    		 4 C28 H38 N2 O8 S InChI=1S/C28H38N2O8S/c1-1
    9(2)15-30(39(34,35)22-10-
    8-21(17-31)9-11-22)16-25(
    32)24(14-20-6-4-3-5-7-20)
    29-28(33)38-26-18-37-27-2
    3(26)12-13-36-27/h3-11,19
    ,23-27,31-32H,12-18H2,1-2
    H3,(H,29,33)/t23-,24-,25+
    ,26-,27+/m0/s1;
    VSKFMILERNHCAA-UIPNDDLNSA-N    		 C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(
    CC(C)C)S(c4ccc(cc4)CO)(=O)=O)O; CC(C)CN(
    C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C
    @@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)CO;
    CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[
    CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(CO
    )cc4; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CO
    C3C2CCO3)O)S(=O)(=O)c4ccc(cc4)CO; CC(C)C
    N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]
    2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(CO
    )cc4    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    34760
    NJN    		 2 C28 H25 N7 O2 InChI=1S/C28H25N7O2/c1-2-
    37-21-10-11-24(31-17-21)2
    7-34-33-26(35(27)20-7-4-3
    -5-8-20)18-15-19(16-18)32
    -28(36)22-12-14-29-23-9-6
    -13-30-25(22)23/h3-14,17-
    19H,2,15-16H2,1H3,(H,32,3
    6)/t18-,19-;
    COXSHSHYVZXRAN-WGSAOQKQSA-N    		 CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=
    O)c4ccnc5cccnc45)n2c6ccccc6; CCOc1ccc(nc
    1)c2nnc(n2c3ccccc3)C4CC(C4)NC(=O)c5ccnc6
    c5nccc6; CCOc1ccc(nc1)c2nnc([CH]3C[CH](C
    3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6    		 ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
    34761
    NJO    		 1 C33 H36 N4 O2 S InChI=1S/C33H36N4O2S/c38-
    32(16-15-28-13-7-18-34-23
    -28)37-30(21-26-9-3-1-4-1
    0-26)25-40-31(22-27-11-5-
    2-6-12-27)33(39)36-20-17-
    29-14-8-19-35-24-29/h1-14
    ,18-19,23-24,30-31H,15-17
    ,20-22,25H2,(H,36,39)(H,3
    7,38)/t30-,31+/m0/s1;
    POMNLMWVULGBRT-IOWSJCHKSA-N    		 c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3ccc
    nc3)NC(=O)CCc4cccnc4; O=C(CCc1cccnc1)NC(
    Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1cccnc1
    ; O=C(CCc1cccnc1)N[C@H](CS[C@H](Cc2ccccc
    2)C(=O)NCCc3cccnc3)Cc4ccccc4; O=C(CCc1cc
    cnc1)N[CH](CS[CH](Cc2ccccc2)C(=O)NCCc3cc
    cnc3)Cc4ccccc4; c1ccc(cc1)C[C@@H](CS[C@H
    ](Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CCc4c
    ccnc4    		 (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide
    34762
    NJP
    ZINC000098209228    		 3 C21 H29 N7 O18 P3 InChI=1S/C21H28N7O18P3/c2
    2-17-12-19(25-6-24-17)28(
    7-26-12)21-16(45-47(34,35
    )36)14(31)11(44-21)5-42-4
    9(39,40)46-48(37,38)41-4-
    10-13(30)15(32)20(43-10)2
    7-2-8(18(23)33)1-9(29)3-2
    7/h1-3,6-7,10-11,13-16,20
    -21,30-32H,4-5H2,(H8-,22,
    23,24,25,29,33,34,35,36,3
    7,38,39,40)/p+1/t10-,11-,
    13-,14-,15-,16-,20-,21-/m
    1/s1;
    PDVSLSLEJOIQNF-NNYOXOHSSA-O    		 c1c(c[n+](cc1O)[C@H]2[C@@H]([C@@H]([C@H]
    (O2)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C
    @H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O
    )(O)O)O)O)O)C(=O)N; NC(=O)c1cc(O)c[n+](c
    1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[C
    H]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5
    c(N)ncnc45)[CH](O)[CH]2O; NC(=O)c1cc(O)c
    [n+](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O
    )(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[
    C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2
    O; c1c(c[n+](cc1O)C2C(C(C(O2)COP(=O)(O)O
    P(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=
    O)(O)O)O)O)O)C(=O)N    		 5-hydroxy-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
    5-hydroxy-NADP
    34763
    NJQ
    CHEMBL1213019
    ZINC000013165420    		 3 C27 H28 N2 O3 InChI=1S/C27H28N2O3/c30-2
    6(25-13-7-12-23(28-25)17-
    20-10-5-2-6-11-20)29-24-1
    5-14-21(27(31)32)18-22(24
    )16-19-8-3-1-4-9-19/h1,3-
    4,7-9,12-15,18,20H,2,5-6,
    10-11,16-17H2,(H,29,30)(H
    ,31,32);
    QBZUPKMHCWADDF-UHFFFAOYSA-N    		 OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(
    Cc4ccccc4)c1; O=C(O)c1ccc(c(c1)Cc2ccccc2
    )NC(=O)c3nc(ccc3)CC4CCCCC4; c1ccc(cc1)Cc
    2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O    		 3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid
    34764
    NJR    		 1 C18 H25 Cl2 N3 O2 InChI=1S/C18H25Cl2N3O2/c1
    -18(2,22-15-5-3-14(20)4-6
    -15)17(25)23-9-7-13(8-10-
    23)12-21-16(24)11-19/h3-6
    ,13,22H,7-12H2,1-2H3,(H,2
    1,24);
    MPRXAOMYVJCMOL-UHFFFAOYSA-N    		 CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Nc2ccc(c
    c2)Cl; CC(C)(Nc1ccc(Cl)cc1)C(=O)N2CCC(CC
    2)CNC(=O)CCl    		 2-chloranyl-N-[[1-[2-[(4-chlorophenyl)amino]-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide;
    prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-heptoside;
    prop-2-en-1-yl 7-O-carbamoyl-L-glycero-D-manno-heptoside;
    prop-2-en-1-yl 7-O-carbamoyl-L-glycero-manno-heptoside
    34765
    NJS    		 1 C26 H42 N7 O19 P3 S InChI=1S/C26H42N7O19P3S/c
    1-13(25(39)40)8-16(35)56-
    7-6-28-15(34)4-5-29-23(38
    )20(37)26(2,3)10-49-55(46
    ,47)52-54(44,45)48-9-14-1
    9(51-53(41,42)43)18(36)24
    (50-14)33-12-32-17-21(27)
    30-11-31-22(17)33/h8,11-1
    2,14-15,18-20,24,28,34,36
    -37H,4-7,9-10H2,1-3H3,(H,
    29,38)(H,39,40)(H,44,45)(
    H,46,47)(H2,27,30,31)(H2,
    41,42,43)/b13-8-/t14-,15+
    ,18-,19-,20+,24-/m1/s1;
    SJCVDYMGDNNJTF-BIBYKGKUSA-N    		 C/C(=C/C(=O)SCCN[C@@H](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)n2cnc3
    c(N)ncnc23)C(O)=O; CC(=CC(=O)SCCNC(CCNC(
    =O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O)C(=O
    )O; C/C(C(=O)O)=C/C(=O)SCCNC(O)CCNC(=O)C
    (O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1C(C(C(O
    1)n2cnc3c2ncnc3N)O)OP(=O)(O)O; C/C(=C/C(
    =O)SCCN[C@H](CCNC(=O)[C@@H](C(C)(C)COP(=
    O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H
    ](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O)/C(
    =O)O; CC(=CC(=O)SCCN[CH](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)C(O)=O    		 Itaconyl coenzyme A
    34766
    NJT
    CHEMBL5303404    		 16 C15 H14 Cl N3 O InChI=1S/C15H14ClN3O/c1-2
    -8-19-13-4-3-7-17-14(13)1
    8-12-9-10(16)5-6-11(12)15
    (19)20/h3-7,9H,2,8H2,1H3,
    (H,17,18);
    QTCZUCSALXBZQR-UHFFFAOYSA-N    		 CCCN1c2cccnc2Nc3cc(ccc3C1=O)Cl; CCCN1C(=
    O)c2ccc(Cl)cc2Nc3ncccc13    		 9-chloranyl-5-propyl-11~{H}-pyrido[2,3-b][1,4]benzodiazepin-6-one
    34767
    NJU    		 1 C17 H17 Cl N2 O InChI=1S/C17H17ClN2O/c18-
    14-6-3-4-12(8-14)9-17(21)
    20-16-11-19-10-13-5-1-2-7
    -15(13)16/h3-4,6,8,10-11H
    ,1-2,5,7,9H2,(H,20,21);
    KVBRDRRWOWILOL-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3; Clc
    1cccc(c1)CC(=O)Nc1cncc2CCCCc21; Clc1cccc
    (CC(=O)Nc2cncc3CCCCc23)c1    		 2-(3-chlorophenyl)-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)acetamide
    34768
    NJV
    CHEMBL3916717
    DB14916
    ZINC000149387856    		 4 C24 H24 F N7 O InChI=1S/C24H24FN7O/c1-14
    (2)32-13-27-30-23(32)19-5
    -4-6-22(28-19)29-24(33)17
    -10-21(15(3)9-18(17)25)31
    -11-20(26-12-31)16-7-8-16
    /h4-6,9-14,16H,7-8H2,1-3H
    3,(H,28,29,33);
    YIDDLAAKOYYGJG-UHFFFAOYSA-N    		 Cc1cc(c(cc1n2cc(nc2)C3CC3)C(=O)Nc4cccc(n
    4)c5nncn5C(C)C)F; c3(cc(c(n2cc(C1CC1)nc2
    )cc3C(Nc4nc(ccc4)c5n(cnn5)C(C)C)=O)C)F;
    CC(C)n1cnnc1c2cccc(NC(=O)c3cc(n4cnc(c4)C
    5CC5)c(C)cc3F)n2    		 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide;
    Selonsertib;
    GS-4997
    34769
    NJW    		 1 C24 H17 N3 O7 InChI=1S/C24H17N3O7/c25-2
    0(13-4-2-1-3-5-13)19-21(1
    4-6-8-15(9-7-14)27(33)34)
    26(23(30)22(19)29)16-10-1
    1-18(28)17(12-16)24(31)32
    /h1-12,21,28H,25H2,(H,31,
    32)/b20-19-/t21-/m1/s1;
    LSUDXEOVUGYZBL-KEDKVEHMSA-N    		 c1ccc(cc1)/C(=C/2\[C@H](N(C(=O)C2=O)c3cc
    c(c(c3)C(=O)O)O)c4ccc(cc4)[N+](=O)[O-])/
    N; c1ccc(cc1)C(=C2C(N(C(=O)C2=O)c3ccc(c(
    c3)C(=O)O)O)c4ccc(cc4)[N+](=O)[O-])N; NC
    (c1ccccc1)=C2[CH](N(c3ccc(O)c(c3)C(O)=O)
    C(=O)C2=O)c4ccc(cc4)[N+]([O-])=O; NC(/c1
    ccccc1)=C2/[C@H](N(c3ccc(O)c(c3)C(O)=O)C
    (=O)C2=O)c4ccc(cc4)[N+]([O-])=O    		 5-[(2~{S},3~{R})-3-[(~{R})-azanyl(phenyl)methyl]-2-(4-nitrophenyl)-4,5-bis(oxidanylidene)pyrrolidin-1-yl]-2-oxidanyl-benzoic acid
    34770
    NJX    		 1 C23 H26 N2 O5 Si InChI=1S/C23H26N2O5Si/c1-
    14-15(21(28)20-17(26)8-6-
    9-18(20)27)10-11-16-19(14
    )22(29)25(23(30)24(16)2)1
    2-7-13-31(3,4)5/h10-11,26
    H,6,8-9,12H2,1-5H3;
    YTIYFYIVVDHCTC-UHFFFAOYSA-N    		 CN1C(=O)N(CC#C[Si](C)(C)C)C(=O)c2c(C)c(c
    cc12)C(=O)C3=C(O)CCCC3=O; Cc1c(ccc2c1C(=
    O)N(C(=O)N2C)CC#C[Si](C)(C)C)C(=O)C3=C(C
    CCC3=O)O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione
    34771
    NJY    		 1 C33 H43 F N4 O8 S InChI=1S/C33H43FN4O8S/c1-
    18(2)14-38(47(41,42)23-8-
    9-26-29(13-23)45-32(36-26
    )35-19(3)4)15-28(39)27(11
    -20-6-5-7-22(34)10-20)37-
    33(40)46-30-21-12-24-25(3
    0)17-44-31(24)43-16-21/h5
    -10,13,18-19,21,24-25,27-
    28,30-31,39H,11-12,14-17H
    2,1-4H3,(H,35,36)(H,37,40
    )/t21-,24-,25-,27+,28-,30
    +,31+/m1/s1;
    UIWBPCUOFHHOHB-BLFKHSGCSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1cccc(c1)F)NC(=O)
    O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3
    )O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C; CC(
    C)CN(C[C@@H](O)[C@H](Cc1cccc(F)c1)NC(=O)
    O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[
    S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5; CC(C)CN
    (CC(C(Cc1cccc(c1)F)NC(=O)OC2C3CC4C2COC4O
    C3)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C; C
    C(C)CN(C[CH](O)[CH](Cc1cccc(F)c1)NC(=O)O
    [CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(
    =O)c5ccc6nc(NC(C)C)oc6c5; C12CC3COC1OCC2
    C3OC(=O)NC(Cc4cccc(c4)F)C(O)CN(CC(C)C)S(
    =O)(=O)c5cc6c(cc5)nc(o6)NC(C)C    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
    34772
    NJZ    		 1 C10 H13 Br N4 S2 InChI=1S/C10H13BrN4S2/c11
    -8-2-6(4-16-9(12)13)1-7(3
    -8)5-17-10(14)15/h1-3H,4-
    5H2,(H3,12,13)(H3,14,15);
    KHMFYTPEFLUGGV-UHFFFAOYSA-N    		 [H]/N=C(\SCc1cc(cc(c1)CS/C(=N/[H])/N)Br)
    /N; c1c(cc(cc1CSC(=N)N)Br)CSC(=N)N; NC(=
    N)SCc1cc(Br)cc(CSC(N)=N)c1    		 [3-bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate
    34773
    NK
    CHEMBL108925
    ZINC000000896073    		 10 C7 H6 O2 InChI=1S/C7H6O2/c8-5-6-3-
    1-2-4-7(6)9/h1-5,9H;
    SMQUZDBALVYZAC-UHFFFAOYSA-N    		 c1ccc(c(c1)C=O)O; O=Cc1ccccc1O; Oc1ccccc
    1C=O    		 SALICYLALDEHYDE
    34774
    NK0
    CHEMBL1807446
    ZINC000068245532    		 1 C25 H23 N5 O2 InChI=1S/C25H23N5O2/c1-15
    -8-9-18(25(32)28-19-10-11
    -19)12-21(15)29-24-22-16(
    2)20(13-30(22)27-14-26-24
    )23(31)17-6-4-3-5-7-17/h3
    -9,12-14,19H,10-11H2,1-2H
    3,(H,28,32)(H,26,27,29);
    CQPNJQRTSADQCI-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)c4ccccc4
    )C)C(=O)NC5CC5; Cc1ccc(cc1Nc2ncnn3cc(c(C
    )c23)C(=O)c4ccccc4)C(=O)NC5CC5; O=C(NC1C
    C1)c2cc(c(cc2)C)Nc3ncnn4cc(c(c34)C)C(=O)
    c5ccccc5    		 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide
    34775
    NK1
    ZINC000139824259    		 1 C8 H15 O3 S InChI=1S/C8H15O3S/c9-5-2-
    1-3-12-4-6(10)7(11)8(5)12
    /h5-11H,1-4H2/q+1/t5-,6+,
    7+,8-,12+/m0/s1;
    YXHBFMXISHCSIQ-OZFRBSTCSA-N    		 C1CC(C2C(C(C[S+]2C1)O)O)O; O[CH]1CCC[S+]
    2C[CH](O)[CH](O)[CH]12; OC1CCC[S+]2C1C(O
    )C(O)C2; C1C[C@@H]([C@H]2[C@@H]([C@@H](C
    [S@+]2C1)O)O)O; O[C@H]1CCC[S@+]2C[C@@H](
    O)[C@@H](O)[C@H]12    		 (1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRIOL
    34776
    NK2
    ZINC000139824406    		 1 C8 H15 O2 S InChI=1S/C8H15O2S/c9-6-5-
    11-4-2-1-3-7(11)8(6)10/h6
    -10H,1-5H2/q+1/t6-,7+,8-,
    11-/m1/s1;
    CTIJTKTUZSCTEC-FBSDJGSXSA-N    		 C1CC[S@@+]2C[C@H]([C@H]([C@@H]2C1)O)O; O
    [C@@H]1C[S@@+]2CCCC[C@H]2[C@@H]1O; C1CC[
    S+]2CC(C(C2C1)O)O; OC2C1[S+](CCCC1)CC2O;
    O[CH]1C[S+]2CCCC[CH]2[CH]1O    		 (1R,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-7,8-DIOL
    34777
    NK3
    CHEMBL3672369
    ZINC000149881647    		 10 C23 H24 N2 O2 S InChI=1S/C23H24N2O2S/c1-1
    3-11-18(26)19(16-7-5-15(6
    -8-16)14(2)12-25(3)4)20-1
    7-9-10-28-22(17)23(27)24-
    21(13)20/h5-11,14,26H,12H
    2,1-4H3,(H,24,27)/t14-/m0
    /s1;
    XCFRUAOZMVFDPQ-AWEZNQCLSA-N    		 Cc1cc(c(c-2c1NC(=O)c3c2ccs3)c4ccc(cc4)[C
    @@H](C)CN(C)C)O; Cc1cc(c(c-2c1NC(=O)c3c2
    ccs3)c4ccc(cc4)C(C)CN(C)C)O; C[C@@H](CN(
    C)C)c1ccc(cc1)c2c(O)cc(C)c3NC(=O)c4sccc4
    c23; C[CH](CN(C)C)c1ccc(cc1)c2c(O)cc(C)c
    3NC(=O)c4sccc4c23; CN(C)CC(C)c1ccc(cc1)c
    1c2c(NC(=O)c3sccc32)c(C)cc1O    		 OTS964
    34778
    NK4
    CHEMBL4466734    		 4 C39 H67 N5 O12 InChI=1S/C39H67N5O12/c1-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17-18-19-24-23-42(
    2)28(35(50)43(3)27(24)37(
    51)52)33(56-38-32(49)29(4
    6)25(22-40)54-38)34-30(47
    )31(48)36(55-34)44-21-20-
    26(45)41-39(44)53/h20-21,
    24-25,27-34,36,38,46-49H,
    4-19,22-23,40H2,1-3H3,(H,
    51,52)(H,41,45,53)/t24-,2
    5+,27-,28-,29+,30-,31+,32
    +,33-,34-,36+,38-/m0/s1;
    GERCPLXZNIROKC-PUWYXTMPSA-N    		 C1(CN)C(C(O)C(O1)OC(C2N(CC(CCCCCCCCCCCCC
    CCCC)C(C(O)=O)N(C)C2=O)C)C4C(C(C(N3C(NC(
    C=C3)=O)=O)O4)O)O)O; CCCCCCCCCCCCCCCCC[C
    H]1CN(C)[CH]([CH](O[CH]2O[CH](CN)[CH](O)
    [CH]2O)[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=
    O)NC4=O)C(=O)N(C)[CH]1C(O)=O; CCCCCCCCCC
    CCCCCCC[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O
    [C@H](CN)[C@@H](O)[C@H]2O)[C@H]3O[C@H]([
    C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)C(=O)N(C
    )[C@@H]1C(O)=O; CCCCCCCCCCCCCCCCC[C@H]1C
    N([C@H](C(=O)N([C@@H]1C(=O)O)C)[C@@H]([C
    @@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3
    =O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)CN)
    O)O)C; CCCCCCCCCCCCCCCCCC1CN(C(C(=O)N(C1
    C(=O)O)C)C(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)
    O)OC4C(C(C(O4)CN)O)O)C    		 (5S)-5'-O-(5-amino-5-deoxy-beta-D-ribofuranosyl)-5'-C-[(2S,5S,6S)-5-carboxy-6-heptadecyl-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]uridine
    34779
    NK5    		 5 C9 H8 N4 O2 InChI=1S/C9H8N4O2/c14-9(1
    1-15)8-6-13(12-10-8)7-4-2
    -1-3-5-7/h1-6,15H,(H,11,1
    4);
    ALZYWLPUOFGSEC-UHFFFAOYSA-N    		 c1ccc(cc1)n2cc(nn2)C(=O)NO; ONC(=O)c1cn(
    nn1)c2ccccc2    		 ~{N}-oxidanyl-1-phenyl-1,2,3-triazole-4-carboxamide
    34780
    NK6    		 1 C21 H30 Cl2 N4 O2 InChI=1S/C21H30Cl2N4O2/c2
    2-13-19(28)25-14-15-7-11-
    27(12-8-15)20(29)21(9-5-1
    7(24)6-10-21)26-18-3-1-16
    (23)2-4-18/h1-4,15,17,26H
    ,5-14,24H2,(H,25,28)/t17-
    ,21-;
    SCBXDYBWLTUMQQ-CYWCHRQTSA-N    		 c1cc(ccc1NC2(CCC(CC2)N)C(=O)N3CCC(CC3)CN
    C(=O)CCl)Cl; N[CH]1CC[C](CC1)(Nc2ccc(Cl)
    cc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl; N[C@H]
    1CC[C@@](CC1)(Nc2ccc(Cl)cc2)C(=O)N3CC[C@
    H](CC3)CNC(=O)CCl    		 N-[[1-[4-azanyl-1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
    34781
    NK7
    ZINC000098209229    		 2 C27 H26 F6 N4 O3 S InChI=1S/C27H26F6N4O3S/c2
    8-26(29,30)20-7-1-17(2-8-
    20)13-36-23-14-35-15-24(2
    3)37(16-18-3-9-21(10-4-18
    )27(31,32)33)41(39,40)22-
    11-5-19(6-12-22)25(34)38/
    h1-12,23-24,35-36H,13-16H
    2,(H2,34,38)/t23-,24-/m0/
    s1;
    UMJXENCLPLBDKV-ZEQRLZLVSA-N    		 c1cc(ccc1CNC2CNCC2N(Cc3ccc(cc3)C(F)(F)F)
    S(=O)(=O)c4ccc(cc4)C(=O)N)C(F)(F)F; c1cc
    (ccc1CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)
    (F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)C(F)(F)F;
    NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2
    )C(F)(F)F)[CH]3CNC[CH]3NCc4ccc(cc4)C(F)(
    F)F; NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc
    (cc2)C(F)(F)F)[C@H]3CNC[C@@H]3NCc4ccc(cc
    4)C(F)(F)F; O=S(=O)(N(C2C(NCc1ccc(cc1)C(
    F)(F)F)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(
    =O)N)cc4    		 4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
    34782
    NK8
    ZINC000098209230    		 2 C27 H28 F3 N5 O4 S InChI=1S/C27H28F3N5O4S/c2
    8-27(29,30)21-9-3-18(4-10
    -21)16-35(40(38,39)22-11-
    7-20(8-12-22)26(32)37)24-
    15-33-14-23(24)34-13-17-1
    -5-19(6-2-17)25(31)36/h1-
    12,23-24,33-34H,13-16H2,(
    H2,31,36)(H2,32,37)/t23-,
    24-/m0/s1;
    QABPKMACIZPDJR-ZEQRLZLVSA-N    		 c1cc(ccc1CNC2CNCC2N(Cc3ccc(cc3)C(F)(F)F)
    S(=O)(=O)c4ccc(cc4)C(=O)N)C(=O)N; c1cc(c
    cc1CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F
    )F)S(=O)(=O)c4ccc(cc4)C(=O)N)C(=O)N; NC(
    =O)c1ccc(CN[CH]2CNC[CH]2N(Cc3ccc(cc3)C(F
    )(F)F)[S](=O)(=O)c4ccc(cc4)C(N)=O)cc1; O
    =S(=O)(N(C2C(NCc1ccc(C(=O)N)cc1)CNC2)Cc3
    ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4; NC(=O
    )c1ccc(CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(
    F)(F)F)[S](=O)(=O)c4ccc(cc4)C(N)=O)cc1    		 4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
    34783
    NK9
    ZINC000098209231    		 2 C26 H27 F3 N4 O5 S InChI=1S/C26H27F3N4O5S/c2
    7-26(28,29)19-5-1-16(2-6-
    19)15-33(39(37,38)22-7-3-
    18(4-8-22)25(30)36)24-14-
    31-13-23(24)32-12-17-9-20
    (34)11-21(35)10-17/h1-11,
    23-24,31-32,34-35H,12-15H
    2,(H2,30,36)/t23-,24-/m0/
    s1;
    IIHINZNRJBQIPW-ZEQRLZLVSA-N    		 NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)
    C(F)(F)F)[CH]3CNC[CH]3NCc4cc(O)cc(O)c4;
    c1cc(ccc1CN(C2CNCC2NCc3cc(cc(c3)O)O)S(=O
    )(=O)c4ccc(cc4)C(=O)N)C(F)(F)F; O=S(=O)(
    N(C2C(NCc1cc(O)cc(O)c1)CNC2)Cc3ccc(cc3)C
    (F)(F)F)c4ccc(C(=O)N)cc4; c1cc(ccc1CN([C
    @H]2CNC[C@@H]2NCc3cc(cc(c3)O)O)S(=O)(=O)
    c4ccc(cc4)C(=O)N)C(F)(F)F; NC(=O)c1ccc(c
    c1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H
    ]3CNC[C@@H]3NCc4cc(O)cc(O)c4    		 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
    34784
    NKA    		 1 C33 H43 F N4 O8 S InChI=1S/C33H43FN4O8S/c1-
    18(2)14-38(47(41,42)23-9-
    10-26-29(13-23)45-32(36-2
    6)35-19(3)4)15-28(39)27(1
    1-20-5-7-22(34)8-6-20)37-
    33(40)46-30-21-12-24-25(3
    0)17-44-31(24)43-16-21/h5
    -10,13,18-19,21,24-25,27-
    28,30-31,39H,11-12,14-17H
    2,1-4H3,(H,35,36)(H,37,40
    )/t21-,24-,25-,27+,28-,30
    +,31+/m1/s1;
    WQIWHYJHYCEVFO-BLFKHSGCSA-N    		 CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(
    =O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C
    3)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5; C12C
    C3COC1OCC2C3OC(=O)NC(Cc4ccc(cc4)F)C(O)CN
    (CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6)NC(C)C
    ; CC(C)CN(C[CH](O)[CH](Cc1ccc(F)cc1)NC(=
    O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=
    O)(=O)c5ccc6nc(NC(C)C)oc6c5; CC(C)CN(C[C
    @H]([C@H](Cc1ccc(cc1)F)NC(=O)O[C@H]2[C@@
    H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O
    )c5ccc6c(c5)oc(n6)NC(C)C; CC(C)CN(CC(C(C
    c1ccc(cc1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(
    =O)(=O)c5ccc6c(c5)oc(n6)NC(C)C    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
    34785
    NKB    		 2 C6 H2 Br3 N3 InChI=1S/C6H2Br3N3/c7-2-1
    -3-6(11-12-10-3)5(9)4(2)8
    /h1H,(H,10,11,12);
    UDYRCOANXIWHAL-UHFFFAOYSA-N    		 c1c2c(c(c(c1Br)Br)Br)[nH]nn2; Brc1cc2nn[
    nH]c2c(Br)c1Br    		 5,6,7-tris(bromanyl)-1~{H}-benzotriazole
    34786
    NKD
    CHEMBL4756360    		 3 C38 H48 N8 O13 S InChI=1S/C38H48N8O13S/c1-
    19(45(2)34(54)24(39)16-20
    -6-4-8-22(47)14-20)29(33(
    53)40-18-27-30(50)31(51)3
    5(59-27)46-12-10-28(49)43
    -38(46)58)44-32(52)25(11-
    13-60-3)41-37(57)42-26(36
    (55)56)17-21-7-5-9-23(48)
    15-21/h4-10,12,14-15,18-1
    9,24-26,29-31,35,47-48,50
    -51H,11,13,16-17,39H2,1-3
    H3,(H,40,53)(H,44,52)(H,5
    5,56)(H2,41,42,57)(H,43,4
    9,58)/b27-18-/t19-,24-,25
    -,26-,29-,30+,31+,35+/m0/
    s1;
    FPCKAOGINMZAIN-MNATZBQSSA-N    		 C[C@@H]([C@@H](C(=O)N/C=C\1/[C@H]([C@H](
    [C@@H](O1)N2C=CC(=O)NC2=O)O)O)NC(=O)[C@H
    ](CCSC)NC(=O)N[C@@H](Cc3cccc(c3)O)C(=O)O
    )N(C)C(=O)[C@H](Cc4cccc(c4)O)N; CSCC[CH]
    (NC(=O)N[CH](Cc1cccc(O)c1)C(O)=O)C(=O)N[
    CH]([CH](C)N(C)C(=O)[CH](N)Cc2cccc(O)c2)
    C(=O)NC=C3O[CH]([CH](O)[CH]3O)N4C=CC(=O)
    NC4=O; CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O
    )c1)C(O)=O)C(=O)N[C@@H]([C@H](C)N(C)C(=O
    )[C@@H](N)Cc2cccc(O)c2)C(=O)N\C=C\3O[C@H
    ]([C@H](O)[C@@H]\3O)N4C=CC(=O)NC4=O; CC(
    C(C(=O)NC=C1C(C(C(O1)N2C=CC(=O)NC2=O)O)O
    )NC(=O)C(CCSC)NC(=O)NC(Cc3cccc(c3)O)C(=O
    )O)N(C)C(=O)C(Cc4cccc(c4)O)N    		 (2~{S})-2-[[(2~{S})-1-[[(2~{S},3~{S})-3-[[(2~{S})-2-azanyl-3-(3-hydroxyphenyl)propanoyl]-methyl-amino]-1-[[(~{Z})-[(3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-ylidene]methyl]amino]-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
    34787
    NKE
    ZINC000026506842    		 2 C6 H3 Br2 N3 InChI=1S/C6H3Br2N3/c7-3-1
    -2-4(8)6-5(3)9-11-10-6/h1
    -2H,(H,9,10,11);
    OWEQSMBFLCRRMV-UHFFFAOYSA-N    		 c1cc(c2c(c1Br)[nH]nn2)Br; Brc1ccc(Br)c2n
    n[nH]c12    		 4,7-bis(bromanyl)-1~{H}-benzotriazole
    34788
    NKF
    CHEMBL5192659    		 2 C22 H24 N6 O InChI=1S/C22H24N6O/c1-14-
    17(12-23)5-4-6-18(14)15(2
    )25-22-19-11-21(28-7-9-29
    -10-8-28)24-13-20(19)16(3
    )26-27-22/h4-6,11,13,15H,
    7-10H2,1-3H3,(H,25,27)/t1
    5-/m1/s1;
    ILPWEAHQRAWJIU-OAHLLOKOSA-N    		 C[CH](Nc1nnc(C)c2cnc(cc12)N3CCOCC3)c4ccc
    c(C#N)c4C; N#Cc1cccc(c1C)C(C)Nc1nnc(C)c2
    cnc(cc12)N1CCOCC1; Cc1c(cccc1C(C)Nc2c3cc
    (ncc3c(nn2)C)N4CCOCC4)C#N; C[C@@H](Nc1nn
    c(C)c2cnc(cc12)N3CCOCC3)c4cccc(C#N)c4C;
    Cc1c(cccc1[C@@H](C)Nc2c3cc(ncc3c(nn2)C)N
    4CCOCC4)C#N    		 2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile
    34789
    NKG
    CHEMBL5218636
    ZINC000230520159    		 1 C18 H14 N2 O4 InChI=1S/C18H14N2O4/c21-1
    5-9-8-14(20-17(15)18(24)1
    9-10-16(22)23)13-7-3-5-11
    -4-1-2-6-12(11)13/h1-9,21
    H,10H2,(H,19,24)(H,22,23);
    CQPTZSBTFPQERZ-UHFFFAOYSA-N    		 O=C(NCC(=O)O)c1nc(ccc1O)c3c2ccccc2ccc3;
    c1ccc2c(c1)cccc2c3ccc(c(n3)C(=O)NCC(=O)O
    )O; OC(=O)CNC(=O)c1nc(ccc1O)c2cccc3ccccc
    23    		 N-{[3-hydroxy-6-(naphthalen-1-yl)pyridin-2-yl]carbonyl}glycine
    34790
    NKH
    CHEMBL3988922
    ZINC000008231765    		 4 C18 H15 Cl N2 O3 InChI=1S/C18H15ClN2O3/c1-
    23-15-10-14(16(24-2)9-13(
    15)19)21-18(22)12-7-3-5-1
    1-6-4-8-20-17(11)12/h3-10
    H,1-2H3,(H,21,22);
    ZOLFBMDMHYBSQF-UHFFFAOYSA-N    		 Clc1c(OC)cc(c(OC)c1)NC(=O)c2cccc3cccnc23
    ; COc1cc(c(cc1Cl)OC)NC(=O)c2cccc3c2nccc3
    ; COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl    		 N-(4-CHLORO-2,5-DIMETHOXYPHENYL)QUINOLINE-8-CARBOXAMIDE
    34791
    NKI
    ZINC000000094606    		 2 C14 H11 Cl N2 O InChI=1S/C14H11ClN2O/c15-
    10-7-5-9(6-8-10)13-16-12-
    4-2-1-3-11(12)14(18)17-13
    /h1-8,13,16H,(H,17,18)/t1
    3-/m0/s1;
    FPWIEUZTQYJRJZ-ZDUSSCGKSA-N    		 Clc1ccc(cc1)[CH]2NC(=O)c3ccccc3N2; Clc1c
    cc(cc1)[C@@H]2NC(=O)c3ccccc3N2; c1ccc2c(
    c1)C(=O)N[C@H](N2)c3ccc(cc3)Cl; c1ccc2c(
    c1)C(=O)NC(N2)c3ccc(cc3)Cl    		 (2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one
    34792
    NKJ
    CHEMBL4514925    		 4 C19 H19 N5 O2 InChI=1S/C19H19N5O2/c1-13
    -6-5-11-26-16-9-3-2-7-14(
    16)19(25)22-17-10-4-8-15(
    21-17)18-23-20-12-24(13)1
    8/h2-4,7-10,12-13H,5-6,11
    H2,1H3,(H,21,22,25)/t13-/
    m0/s1;
    LZTAURWQYWWPLU-ZDUSSCGKSA-N    		 C[C@H]1CCCOc2ccccc2C(=O)Nc3cccc(n3)-c4n1
    cnn4; CC1CCCOc2ccccc2C(=O)Nc3cccc(n3)-c4
    n1cnn4; C[CH]1CCCOc2ccccc2C(=O)Nc3cccc(n
    3)c4nncn14; C[C@H]1CCCOc2ccccc2C(=O)Nc3c
    ccc(n3)c4nncn14; c3cc4NC(=O)c1ccccc1OCCC
    C(C)n2c(nnc2)c(c3)n4    		 (19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one
    34793
    NKK
    CHEMBL521985
    ZINC000042890354    		 5 C29 H44 N8 O4 InChI=1S/C29H44N8O4/c30-1
    5-5-3-11-24(27(40)35-23(1
    9-38)10-7-17-34-29(32)33)
    37-28(41)25(12-4-6-16-31)
    36-26(39)22-14-13-20-8-1-
    2-9-21(20)18-22/h1-2,8-9,
    13-14,18-19,23-25H,3-7,10
    -12,15-17,30-31H2,(H,35,4
    0)(H,36,39)(H,37,41)(H4,3
    2,33,34)/t23-,24-,25-/m0/
    s1;
    VYVVOKKLVHYYQD-SDHOMARFSA-N    		 NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O)c1ccc2c
    cccc2c1)C(=O)N[CH](CCCNC(N)=N)C=O; [H]N=
    C(N)NCCCC(C=O)NC(=O)C(CCCCN)NC(=O)C(CCCC
    N)NC(=O)c1ccc2ccccc2c1; O=CC(NC(=O)C(NC(
    =O)C(NC(=O)c2ccc1c(cccc1)c2)CCCCN)CCCCN)
    CCCNC(=[N@H])N; [H]/N=C(\N)/NCCC[C@@H](C
    =O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
    C(=O)c1ccc2ccccc2c1; NCCCC[C@H](NC(=O)[C
    @H](CCCCN)NC(=O)c1ccc2ccccc2c1)C(=O)N[C@
    @H](CCCNC(N)=N)C=O    		 N~2~-(naphthalen-2-ylcarbonyl)-L-lysyl-N-[(1S)-4-carbamimidamido-1-formylbutyl]-L-lysinamide
    34794
    NKL    		 1 C21 H27 Cl2 N3 O3 InChI=1S/C21H27Cl2N3O3/c2
    2-13-18(27)25-9-5-20(6-10
    -25)14-26(15-20)19(28)21(
    7-11-29-12-8-21)24-17-3-1
    -16(23)2-4-17/h1-4,24H,5-
    15H2;
    YPUPNZZMUSVHSB-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCOCC2)C(=O)N3CC4(C3)CCN(CC
    4)C(=O)CCl)Cl; ClCC(=O)N1CCC2(CC1)CN(C2)
    C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4    		 2-chloranyl-1-[2-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
    34795
    NKM
    CHEMBL96695
    ZINC000026672118    		 1 C23 H31 N5 O12 InChI=1S/C23H31N5O12/c1-3
    7-15-14(32)21(28-7-5-12(3
    0)27-23(28)36)39-16(15)17
    (18(24)33)40-22-13(31)10(
    29)8-11(38-22)20(35)26-9-
    4-2-3-6-25-19(9)34/h5,7-1
    0,13-17,21-22,29,31-32H,2
    -4,6H2,1H3,(H2,24,33)(H,2
    5,34)(H,26,35)(H,27,30,36
    )/t9-,10-,13-,14+,15-,16-
    ,17+,21+,22+/m0/s1;
    BISOEENGZHMDEO-RLXIHFJVSA-N    		 COC1C(C(OC1C(C(=O)N)OC2C(C(C=C(O2)C(=O)N
    C3CCCCNC3=O)O)O)N4C=CC(=O)NC4=O)O; CO[C@
    H]1[C@@H](O)[C@@H](O[C@@H]1[C@@H](O[C@H]
    2OC(=C[C@H](O)[C@@H]2O)C(=O)N[C@H]3CCCCN
    C3=O)C(N)=O)N4C=CC(=O)NC4=O; C1(OC(=CC(O
    )C1O)C(=O)NC2CCCCNC2=O)OC(C4C(C(C(N3C=CC
    (=O)NC3=O)O4)O)OC)C(=O)N; CO[C@H]1[C@H](
    [C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H
    ]([C@H](C=C(O2)C(=O)N[C@H]3CCCCNC3=O)O)O
    )N4C=CC(=O)NC4=O)O; CO[CH]1[CH](O)[CH](O
    [CH]1[CH](O[CH]2OC(=C[CH](O)[CH]2O)C(=O)
    N[CH]3CCCCNC3=O)C(N)=O)N4C=CC(=O)NC4=O    		 (2~{S},3~{S},4~{S})-2-[(1~{R})-2-azanyl-1-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-methoxy-4-oxidanyl-oxolan-2-yl]-2-oxidanylidene-ethoxy]-3,4-bis(oxidanyl)-~{N}-[(3~{S})-2-oxidanylideneazepan-3-yl]-3,4-dihydro-2~{H}-pyran-6-carboxamide
    34796
    NKN
    CHEMBL1615121    		 24 C17 H35 O7 P InChI=1S/C17H35O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    17(19)23-14-16(18)15-24-2
    5(20,21)22/h16,18H,2-15H2
    ,1H3,(H2,20,21,22)/t16-/m
    1/s1;
    FAZBDRGXCKPVJU-MRXNPFEDSA-N    		 CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O;
    CCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=
    O; O=P(OCC(O)COC(=O)CCCCCCCCCCCCC)(O)O;
    CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O; CCC
    CCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O    		 (2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate;
    14:0 LPA;
    myristoyl lysophosphatidic acid
    34797
    NKO
    CHEMBL364797
    ZINC000008219000    		 7 C19 H39 O7 P InChI=1S/C19H39O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-19(21)25-16-18(20)1
    7-26-27(22,23)24/h18,20H,
    2-17H2,1H3,(H2,22,23,24)/
    t18-/m1/s1;
    YNDYKPRNFWPPFU-GOSISDBHSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)
    =O; O=P(OCC(O)COC(=O)CCCCCCCCCCCCCCC)(O)
    O; CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O
    ; CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)
    O)O; CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P
    ](O)(O)=O    		 (2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate;
    16:0 LPA;
    palmitoyl lysophosphatidic acid
    34798
    NKP
    ZINC000014953257    		 36 C21 H41 O7 P InChI=1S/C21H41O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-21(23)27-18-2
    0(22)19-28-29(24,25)26/h9
    -10,20,22H,2-8,11-19H2,1H
    3,(H2,24,25,26)/b10-9+/t2
    0-/m1/s1;
    WRGQSWVCFNIUNZ-SQUSKLHYSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O
    ; CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](
    O)(O)=O; CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@
    H](O)CO[P](O)(O)=O; CCCCCCCC/C=C/CCCCCCC
    C(=O)OC[C@H](COP(=O)(O)O)O; O=P(OCC(O)CO
    C(=O)CCCCCCC/C=C/CCCCCCCC)(O)O    		 (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate;
    18:1 LPA;
    oleoyl lysophosphatidic acid
    34799
    NKQ
    ZINC000064746670    		 2 C21 H37 O7 P InChI=1S/C21H37O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-21(23)27-18-2
    0(22)19-28-29(24,25)26/h3
    -4,6-7,9-10,20,22H,2,5,8,
    11-19H2,1H3,(H2,24,25,26)
    /b4-3-,7-6-,10-9+/t20-/m1
    /s1;
    DVNZKWQUAXJYGB-ZGDPLQDRSA-N    		 CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O
    )O; CC/C=C\C\C=C/C/C=C/CCCCCCCC(=O)OC[C@
    @H](O)CO[P](O)(O)=O; O=P(OCC(O)COC(=O)CC
    CCCCC/C=C/C\C=C/C\C=C/CC)(O)O; CC/C=C\C/
    C=C\C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)
    O)O; CCC=CCC=CCC=CCCCCCCCC(=O)OC[CH](O)C
    O[P](O)(O)=O    		 (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E,12Z,15Z)-octadeca-9,12,15-trienoate;
    18:3 LPA, 1-linolenoyl-lysophosphatidic acid
    34800
    NKR
    ZINC000064744312    		 2 C25 H39 O7 P InChI=1S/C25H39O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-18-19-20-21-2
    5(27)31-22-24(26)23-32-33
    (28,29)30/h3-4,6-7,9-10,1
    2-13,15-16,18-19,24,26H,2
    ,5,8,11,14,17,20-23H2,1H3
    ,(H2,28,29,30)/b4-3-,7-6-
    ,10-9-,13-12+,16-15+,19-1
    8-/t24-/m1/s1;
    UWHSPTWBPTXYMF-WTFJZYGXSA-N    		 CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[CH](O
    )CO[P](O)(O)=O; O=P(OCC(O)COC(=O)CC\C=C/
    C/C=C/C/C=C/C\C=C/C\C=C/C\C=C/CC)(O)O; C
    C/C=C\C/C=C\C/C=C\C/C=C/C/C=C/C/C=C\CCC(
    =O)OC[C@H](COP(=O)(O)O)O; CC/C=C\C\C=C/C
    /C=C\C\C=C\C\C=C\C\C=C/CCC(=O)OC[C@@H](O
    )CO[P](O)(O)=O; CCC=CCC=CCC=CCC=CCC=CCC=
    CCCC(=O)OCC(COP(=O)(O)O)O    		 (2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;
    22:6 LPA;
    1-docosahexaenoyl-lysophosphatidic acid
    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).