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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    29401
    N6C
    CHEMBL1234594
    ZINC000002031533    		 8 C6 H13 N O2 InChI=1S/C6H13NO2/c1-2-3-
    4-5-6-7(8)9/h2-6H2,1H3;
    FEYJIFXFOHFGCC-UHFFFAOYSA-N    		 [O-][N+](=O)CCCCCC; CCCCCC[N+](=O)[O-];
    CCCCCC[N+]([O-])=O    		 1-nitrohexane
    29402
    N6D
    ZINC000024741535    		 1 C13 H15 N3 O3 InChI=1S/C13H15N3O3/c1-9-
    6-12(16-19-9)15-13(17)14-
    11-5-3-4-10(7-11)8-18-2/h
    3-7H,8H2,1-2H3,(H2,14,15,
    16,17);
    YVOJGWYXMJROLU-UHFFFAOYSA-N    		 COCc1cccc(NC(=O)Nc2cc(C)on2)c1; N(C(Nc1c
    ccc(COC)c1)=O)c2cc(C)on2; Cc1cc(no1)NC(=
    O)Nc2cccc(c2)COC    		 N-[3-(methoxymethyl)phenyl]-N'-(5-methyl-1,2-oxazol-3-yl)urea
    29403
    N6E
    CHEMBL1199042
    ZINC000049774268    		 0 C11 H18 N5 O13 P3 InChI=1S/C11H18N5O13P3/c1
    -12-9-6-10(14-3-13-9)16(4
    -15-6)11-8(18)7(17)5(27-1
    1)2-26-31(22,23)29-32(24,
    25)28-30(19,20)21/h3-5,7-
    8,11,17-18H,2H2,1H3,(H,22
    ,23)(H,24,25)(H,12,13,14)
    (H2,19,20,21)/t5-,7-,8-,1
    1-/m1/s1;
    LCQWKKZWHQFOAH-IOSLPCCCSA-N    		 CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)
    OP(=O)(O)OP(=O)(O)O)O)O; CNc1c2c(ncn1)n(
    cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O)O; CNc1ncnc2n(c
    nc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O
    [P](O)(O)=O)[CH](O)[CH]3O; CNc1ncnc2n(cn
    c12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[C@@H](O)[C@H]3O    		 N6-Methyladenosine 5'-triphosphate
    29404
    N6F    		 1 C16 H16 Cl N3 O2 InChI=1S/C16H16ClN3O2/c1-
    10(12-4-3-5-13(17)8-12)16
    (22)20-15-9-18-7-6-14(15)
    19-11(2)21/h3-10H,1-2H3,(
    H,20,22)(H,18,19,21)/t10-
    /m0/s1;
    YRFAWMIACMUIGK-JTQLQIEISA-N    		 O=C(Nc1cnccc1NC(C)=O)C(C)c1cccc(Cl)c1; C
    [C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)
    C; CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C
    ; C[CH](C(=O)Nc1cnccc1NC(C)=O)c2cccc(Cl)
    c2; C[C@H](C(=O)Nc1cnccc1NC(C)=O)c2cccc(
    Cl)c2    		 (2S)-N-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide
    29405
    N6G
    CHEMBL1234595    		 0 C10 H15 N6 O7 P InChI=1S/C10H15N6O7P/c11-
    7-4-8(15-10(12)14-7)16(2-
    13-4)9-6(18)5(17)3(23-9)1
    -22-24(19,20)21/h2-3,5-6,
    9,17-18H,1H2,(H2,19,20,21
    )(H4,11,12,14,15)/t3-,5-,
    6-,9-/m1/s1;
    KQJMOJABMFAPCE-UUOKFMHZSA-N    		 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(O)O)O)O)N)N; Nc1nc(N)c2ncn([
    CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2
    n1; O=P(O)(O)OCC3OC(n2cnc1c(nc(nc12)N)N)
    C(O)C3O; c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=
    O)(O)O)O)O)N)N; Nc1nc(N)c2ncn([C@@H]3O[C
    @H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1    		 ((2R,3S,4R,5S)-5-(2,6-DIAMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
    29406
    N6H
    CHEMBL4740641    		 2 C22 H24 Cl N3 O4 InChI=1S/C22H24ClN3O4/c1-
    22(2)13-26(7-8-29-22)20(2
    7)15-10-17-19(18(11-15)28
    -3)30-21(25-17)24-12-14-5
    -4-6-16(23)9-14/h4-6,9-11
    H,7-8,12-13H2,1-3H3,(H,24
    ,25);
    UZHJACGATLINFM-UHFFFAOYSA-N    		 COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4
    CCOC(C)(C)C4; CC1(CN(CCO1)C(=O)c2cc3c(c(
    c2)OC)oc(n3)NCc4cccc(c4)Cl)C    		 [2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone
    29407
    N6I
    CHEMBL401930
    ZINC000006718468    		 12 C25 H26 Cl N5 O3 InChI=1S/C25H26ClN5O3/c1-
    15-11-18(31-7-9-34-10-8-3
    1)13-20-23(15)30-24(29-20
    )22-19(5-6-27-25(22)33)28
    -14-21(32)16-3-2-4-17(26)
    12-16/h2-6,11-13,21,32H,7
    -10,14H2,1H3,(H,29,30)(H2
    ,27,28,33)/t21-/m1/s1;
    ZWVZORIKUNOTCS-OAQYLSRUSA-N    		 Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NCC(c4
    cccc(c4)Cl)O)N5CCOCC5; Clc1cccc(c1)C(O)C
    NC=1C=CNC(=O)C=1c1nc2c(cc(cc2C)N2CCOCC2)
    [NH]1; Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O
    )NC[C@H](c4cccc(c4)Cl)O)N5CCOCC5; Cc1cc(
    cc2[nH]c(nc12)C3=C(NC[CH](O)c4cccc(Cl)c4
    )C=CNC3=O)N5CCOCC5; Cc1cc(cc2[nH]c(nc12)
    C3=C(NC[C@@H](O)c4cccc(Cl)c4)C=CNC3=O)N5
    CCOCC5    		 (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one
    29408
    N6J
    ZINC000058202764    		 1 C16 H15 N7 O2 InChI=1S/C16H15N7O2/c1-11
    -6-14(21-25-11)20-16(24)1
    9-12-7-17-23(9-12)10-13-8
    -22-5-3-2-4-15(22)18-13/h
    2-9H,10H2,1H3,(H2,19,20,2
    1,24);
    BKMWCTDITJZRHD-UHFFFAOYSA-N    		 Cc1cc(no1)NC(=O)Nc2cnn(c2)Cc3cn4ccccc4n3
    ; N(c3cnn(Cc2cn1ccccc1n2)c3)C(Nc4cc(C)on
    4)=O; Cc1onc(NC(=O)Nc2cnn(Cc3cn4ccccc4n3
    )c2)c1    		 N-{1-[(imidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazol-4-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea
    29409
    N6K    		 1 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c1-2
    -16(14,15)12-6-8-3-4-10-9
    (5-8)7-11-13-10/h3-5,7,12
    H,2,6H2,1H3,(H,11,13);
    DECVSTKTZAVTKM-UHFFFAOYSA-N    		 CCS(=O)(=O)NCc1ccc2c(c1)cn[nH]2; CC[S](=
    O)(=O)NCc1ccc2[nH]ncc2c1    		 ~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide;
    N-(1H-indazol-5-ylmethyl)ethenesulfonamide (precursor)
    29410
    N6L
    CHEMBL2152433
    ZINC000095577194    		 1 C21 H23 Cl2 N3 O2 InChI=1S/C21H23Cl2N3O2/c2
    2-16-8-9-17(23)15(12-16)1
    3-25-20(27)19-7-4-10-26(1
    9)21(28)18(24)11-14-5-2-1
    -3-6-14/h1-3,5-6,8-9,12,1
    8-19H,4,7,10-11,13,24H2,(
    H,25,27)/t18-,19+/m1/s1;
    XSOBNETYEYXSCD-MOPGFXCFSA-N    		 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cc(ccc
    3Cl)Cl)N; N[C@H](Cc1ccccc1)C(=O)N2CCC[C@
    H]2C(=O)NCc3cc(Cl)ccc3Cl; O=C(NCc1cc(Cl)
    ccc1Cl)C3N(C(=O)C(N)Cc2ccccc2)CCC3; c1cc
    c(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cc
    (ccc3Cl)Cl)N; N[CH](Cc1ccccc1)C(=O)N2CCC
    [CH]2C(=O)NCc3cc(Cl)ccc3Cl    		 D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide
    29411
    N6M
    CHEMBL1738843
    ZINC000000391197    		 4 C6 H7 N5 InChI=1S/C6H7N5/c1-7-5-4-
    6(10-2-8-4)11-3-9-5/h2-3H
    ,1H3,(H2,7,8,9,10,11);
    CKOMXBHMKXXTNW-UHFFFAOYSA-N    		 CNc1ncnc2[nH]cnc12; n2c1c(ncn1)c(nc2)NC;
    CNc1c2c([nH]cn2)ncn1    		 N-METHYL-9H-PURIN-6-AMINE;
    N6-METHYL ADENINE
    29412
    N6N
    CHEMBL1334768
    ZINC000017946037    		 1 C8 H6 Br N3 S InChI=1S/C8H6BrN3S/c9-6-3
    -1-2-5(4-6)7-10-8(13)12-1
    1-7/h1-4H,(H2,10,11,12,13
    );
    ALETZOQAGIEADS-UHFFFAOYSA-N    		 Brc1cccc(c1)C2=NNC(=S)N2; c1cc(cc(c1)Br)
    C2=NNC(=S)N2    		 3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione
    29413
    N6O    		 2 C19 H16 Cl F N4 O2 InChI=1S/C19H16ClFN4O2/c2
    0-12-5-3-4-11(8-12)16(9-1
    7(22)26)24-19(27)14-10-23
    -25-18(14)13-6-1-2-7-15(1
    3)21/h1-8,10,16H,9H2,(H2,
    22,26)(H,23,25)(H,24,27)/
    t16-/m0/s1;
    IURDZXWYYGBBOU-INIZCTEOSA-N    		 Clc1cccc(c1)C(CC(N)=O)NC(=O)c1c[NH]nc1c1
    ccccc1F; c1ccc(c(c1)c2c(c[nH]n2)C(=O)NC(
    CC(=O)N)c3cccc(c3)Cl)F; c1ccc(c(c1)c2c(c
    [nH]n2)C(=O)N[C@@H](CC(=O)N)c3cccc(c3)Cl
    )F; NC(=O)C[CH](NC(=O)c1c[nH]nc1c2ccccc2
    F)c3cccc(Cl)c3; NC(=O)C[C@H](NC(=O)c1c[n
    H]nc1c2ccccc2F)c3cccc(Cl)c3    		 (3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
    29414
    N6P
    CHEMBL3331362
    ZINC000098209210    		 4 C20 H19 N4 O7 P InChI=1S/C20H19N4O7P/c25-
    17-14(8-30-32(27,28)29)31
    -20(18(17)26)24-10-23-16-
    15(21-9-22-19(16)24)13-6-
    5-11-3-1-2-4-12(11)7-13/h
    1-7,9-10,14,17-18,20,25-2
    6H,8H2,(H2,27,28,29)/t14-
    ,17-,18-,20-/m1/s1;
    LQGRESLLVHYRLI-VXXKDZQQSA-N    		 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(
    O)=O)n2cnc3c2ncnc3c4ccc5ccccc5c4; O=P(O)
    (O)OCC5OC(n2cnc1c(ncnc12)c4cc3ccccc3cc4)
    C(O)C5O; c1ccc2cc(ccc2c1)c3c4c(ncn3)n(cn
    4)C5C(C(C(O5)COP(=O)(O)O)O)O; O[CH]1[CH]
    (O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c2ncnc
    3c4ccc5ccccc5c4; c1ccc2cc(ccc2c1)c3c4c(n
    cn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)C
    OP(=O)(O)O)O)O    		 6-(naphthalen-2-yl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine;
    6-Naphthylpurine riboside 5'-monophosphate
    29415
    N6Q    		 11 C10 H18 InChI=1S/C10H18/c1-5-10(4
    )8-6-7-9(2)3/h5,9H,1,4,6-
    8H2,2-3H3;
    CIGQIEANONTNMS-UHFFFAOYSA-N    		 CC(C)CCCC(=C)C=C 7-methyl-3-methylidene-oct-1-ene
    29416
    N6R
    ZINC000058638785    		 1 C19 H22 N5 O6 P InChI=1S/C19H22N5O6P/c1-1
    1(7-12-5-3-2-4-6-12)23-17
    -14-18(21-9-20-17)24(10-2
    2-14)19-15(25)16-13(29-19
    )8-28-31(26,27)30-16/h2-6
    ,9-11,13,15-16,19,25H,7-8
    H2,1H3,(H,26,27)(H,20,21,
    23)/t11-,13+,15-,16+,19-/
    m1/s1;
    MKYZONTUKKUGCB-OCXLHJLWSA-N    		 CC(Cc1ccccc1)Nc2c3c(ncn2)n(cn3)C4C(C5C(O
    4)COP(=O)(O5)O)O; C[CH](Cc1ccccc1)Nc2ncn
    c3n(cnc23)[CH]4O[CH]5CO[P](O)(=O)O[CH]5[
    CH]4O; C[C@H](Cc1ccccc1)Nc2ncnc3n(cnc23)
    [C@@H]4O[C@H]5CO[P@](O)(=O)O[C@@H]5[C@H]
    4O; C[C@H](Cc1ccccc1)Nc2c3c(ncn2)n(cn3)[
    C@H]4[C@@H]([C@@H]5[C@@H](O4)CO[P@](=O)(
    O5)O)O; O=P4(OCC5OC(n2c3ncnc(NC(C)Cc1ccc
    cc1)c3nc2)C(O)C5O4)O    		 (2R)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate;
    (2R,4aS,6R,7R,7aR)-6-(6-{[(1R)-1-methyl-2-phenylethyl]amino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
    29417
    N6S
    ZINC000058660393    		 2 C19 H22 N5 O6 P InChI=1S/C19H22N5O6P/c1-1
    1(7-12-5-3-2-4-6-12)23-17
    -14-18(21-9-20-17)24(10-2
    2-14)19-15(25)16-13(29-19
    )8-28-31(26,27)30-16/h2-6
    ,9-11,13,15-16,19,25H,7-8
    H2,1H3,(H,26,27)(H,20,21,
    23)/t11-,13-,15+,16-,19+/
    m0/s1;
    MKYZONTUKKUGCB-IQAYWSRLSA-N    		 CC(Cc1ccccc1)Nc2c3c(ncn2)n(cn3)C4C(C5C(O
    4)COP(=O)(O5)O)O; C[CH](Cc1ccccc1)Nc2ncn
    c3n(cnc23)[CH]4O[CH]5CO[P](O)(=O)O[CH]5[
    CH]4O; C[C@@H](Cc1ccccc1)Nc2c3c(ncn2)n(c
    n3)[C@H]4[C@@H]([C@@H]5[C@@H](O4)CO[P@@]
    (=O)(O5)O)O; C[C@@H](Cc1ccccc1)Nc2ncnc3n
    (cnc23)[C@@H]4O[C@H]5CO[P@@](O)(=O)O[C@@
    H]5[C@H]4O; O=P4(OCC5OC(n2c3ncnc(NC(C)Cc
    1ccccc1)c3nc2)C(O)C5O4)O    		 (2S)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate;
    (2S,4aS,6R,7R,7aR)-6-(6-{[(1S)-1-methyl-2-phenylethyl]amino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphi nine-2,7-diol 2-oxide
    29418
    N6T
    ZINC000301054533    		 1 C11 H20 N3 O12 P3 InChI=1S/C11H20N3O12P3/c1
    -6-3-14(11(17)12-10(6)16)
    9-2-7(15)8(26-9)4-25-28(2
    0,21)5-27(18,19)13-29(22,
    23)24/h3,7-9,15H,2,4-5H2,
    1H3,(H,20,21)(H,12,16,17)
    (H4,13,18,19,22,23,24)/t7
    -,8+,9+/m0/s1;
    FTYKINXQGSFHAF-DJLDLDEBSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(CP(=
    O)(NP(=O)(O)O)O)O)O; O=P(O)(O)NP(=O)(O)C
    P(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
    ; CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(
    =O)C[P](O)(=O)N[P](O)(O)=O)O2)C(=O)NC1=O
    ; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](
    O2)COP(=O)(CP(=O)(NP(=O)(O)O)O)O)O; CC1=
    CN([CH]2C[CH](O)[CH](CO[P](O)(=O)C[P](O)
    (=O)N[P](O)(O)=O)O2)C(=O)NC1=O    		 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]methyl}phosphoryl]-3,4-dihydrothymidine
    29419
    N6U    		 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c1-2-
    15(13,14)12-8-4-6-11-9-7(
    8)3-5-10-9/h3-6H,2H2,1H3,
    (H2,10,11,12);
    KBQTUGASKMRCFK-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccnc2[nH]ccc12; CCS(=O)(
    =O)Nc1ccnc2c1cc[nH]2    		 ~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)ethanesulfonamide
    29420
    N6V
    ZINC000058310059    		 1 C19 H25 N5 O2 InChI=1S/C19H25N5O2/c1-4-
    23(5-2)10-11-24-9-8-15-13
    -16(6-7-17(15)24)20-19(25
    )21-18-12-14(3)26-22-18/h
    6-9,12-13H,4-5,10-11H2,1-
    3H3,(H2,20,21,22,25);
    ORYDIOADGVZPNI-UHFFFAOYSA-N    		 CCN(CC)CCn1ccc2c1ccc(c2)NC(=O)Nc3cc(on3)
    C; CCN(CC)CCn1ccc2cc(NC(=O)Nc3cc(C)on3)c
    cc12; n1(CCN(CC)CC)ccc2c1ccc(c2)NC(Nc3cc
    (C)on3)=O    		 N-{1-[2-(diethylamino)ethyl]-1H-indol-5-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea
    29421
    N6W
    CHEMBL108
    DB00564
    ZINC000000004785    		 3 C15 H12 N2 O InChI=1S/C15H12N2O/c16-15
    (18)17-13-7-3-1-5-11(13)9
    -10-12-6-2-4-8-14(12)17/h
    1-10H,(H2,16,18);
    FFGPTBGBLSHEPO-UHFFFAOYSA-N    		 NC(=O)N1c2ccccc2C=Cc3ccccc13; c1ccc2c(c1
    )C=Cc3ccccc3N2C(=O)N    		 benzo[b][1]benzazepine-11-carboxamide
    29422
    N6X    		 1 C15 H14 N4 O InChI=1S/C15H14N4O/c1-10-
    13(17)8-18-9-14(10)19-15(
    20)6-11-3-2-4-12(5-11)7-1
    6/h2-5,8-9H,6,17H2,1H3,(H
    ,19,20);
    MDGSUONMRGWOAQ-UHFFFAOYSA-N    		 Cc1c(cncc1NC(=O)Cc2cccc(c2)C#N)N; Cc1c(N
    )cncc1NC(=O)Cc2cccc(c2)C#N; O=C(Nc1cncc(
    N)c1C)Cc1cccc(C#N)c1    		 N-(5-amino-4-methylpyridin-3-yl)-2-(3-cyanophenyl)acetamide
    29423
    N6Y
    CHEMBL1778131
    ZINC000004271684    		 2 C11 H10 N2 InChI=1S/C11H10N2/c12-11-
    5-1-3-9(7-11)10-4-2-6-13-
    8-10/h1-8H,12H2;
    YTJQJGKMRLQBJP-UHFFFAOYSA-N    		 Nc1cccc(c1)c2cccnc2; c1cc(cc(c1)N)c2cccn
    c2; c1cncc(c1)c2cc(N)ccc2    		 3-(pyridin-3-yl)aniline
    29424
    N6Z
    CHEMBL4468719    		 5 C27 H29 F2 N5 O3 InChI=1S/C27H29F2N5O3/c1-
    4-23(35)34(3)9-10-37-25-2
    4(31-14-32-26(25)30)20-12
    -18(28)13-22(15(20)2)33-2
    7(36)19-8-7-17(11-21(19)2
    9)16-5-6-16/h7-8,11-14,16
    H,4-6,9-10H2,1-3H3,(H,33,
    36)(H2,30,31,32);
    CTBIYDHGUMTQNM-UHFFFAOYSA-N    		 CCC(=O)N(C)CCOc1c(ncnc1N)c2cc(cc(c2C)NC(
    =O)c3ccc(cc3F)C4CC4)F; CCC(=O)N(C)CCOc1c
    (N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4
    )c2C    		 ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
    29425
    N70
    CHEMBL522599
    ZINC000001607983    		 1 C17 H16 N4 O2 InChI=1S/C17H16N4O2/c1-11
    -10-16(19-12-2-6-14(22)7-
    3-12)21-17(18-11)20-13-4-
    8-15(23)9-5-13/h2-10,22-2
    3H,1H3,(H2,18,19,20,21);
    ZGISWAPMFGULSM-UHFFFAOYSA-N    		 Cc1cc(Nc2ccc(O)cc2)nc(Nc3ccc(O)cc3)n1; C
    c1cc(nc(n1)Nc2ccc(cc2)O)Nc3ccc(cc3)O    		 4-[[2-[(4-hydroxyphenyl)amino]-6-methyl-pyrimidin-4-yl]amino]phenol
    29426
    N71
    ZINC000056328503    		 1 C13 H15 N3 O4 S InChI=1S/C13H15N3O4S/c1-1
    0-9-12(16-20-10)15-13(17)
    14-7-8-21(18,19)11-5-3-2-
    4-6-11/h2-6,9H,7-8H2,1H3,
    (H2,14,15,16,17);
    XVQVTCYUFZRWGM-UHFFFAOYSA-N    		 Cc1cc(no1)NC(=O)NCCS(=O)(=O)c2ccccc2; Cc
    1onc(NC(=O)NCC[S](=O)(=O)c2ccccc2)c1; N(
    CCS(c1ccccc1)(=O)=O)C(Nc2cc(C)on2)=O    		 N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea
    29427
    N72    		 8 C11 H19 N O9 InChI=1S/C11H19NO9/c13-4-
    7(15)10(19)9(18)6(14)3-12
    -5(11(20)21)1-2-8(16)17/h
    5,7,9-10,12-13,15,18-19H,
    1-4H2,(H,16,17)(H,20,21)/
    t5-,7+,9+,10-/m1/s1;
    PUFNBARRTADWAC-XWPZMVOTSA-N    		 OC[CH](O)[CH](O)[CH](O)C(=O)CN[CH](CCC(O
    )=O)C(O)=O; C(CC(=O)O)C(C(=O)O)NCC(=O)C(
    C(C(CO)O)O)O; C(CC(=O)O)[C@H](C(=O)O)NCC
    (=O)[C@@H]([C@@H]([C@H](CO)O)O)O; OC[C@H
    ](O)[C@@H](O)[C@@H](O)C(=O)CN[C@H](CCC(O
    )=O)C(O)=O    		 (2~{R})-2-[[(3~{R},4~{R},5~{S})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid
    29428
    N73    		 1 C20 H24 N2 O5 S InChI=1S/C20H24N2O5S/c1-1
    4(2)19(20(23)21-24)22(27-
    15(3)4)28(25,26)18-12-10-
    17(11-13-18)16-8-6-5-7-9-
    16/h5-15,19H,1-4H3/t19-/m
    1/s1;
    JYURKDGMICGTJM-LJQANCHMSA-N    		 CC(C)[C@H](C(=O)N=O)N(OC(C)C)S(=O)(=O)c1
    ccc(cc1)c2ccccc2; CC(C)ON([C@H](C(C)C)C(
    =O)N=O)[S](=O)(=O)c1ccc(cc1)c2ccccc2; CC
    (C)ON([CH](C(C)C)C(=O)N=O)[S](=O)(=O)c1c
    cc(cc1)c2ccccc2; CC(C)C(C(=O)N=O)N(OC(C)
    C)S(=O)(=O)c1ccc(cc1)c2ccccc2    		 (2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide
    29429
    N74
    ZINC000056343335    		 1 C15 H15 N5 O2 InChI=1S/C15H15N5O2/c1-11
    -7-14(19-22-11)18-15(21)1
    7-13-8-16-20(10-13)9-12-5
    -3-2-4-6-12/h2-8,10H,9H2,
    1H3,(H2,17,18,19,21);
    HPOHLKVNAQMNHB-UHFFFAOYSA-N    		 Cc1cc(no1)NC(=O)Nc2cnn(c2)Cc3ccccc3; Cc1
    onc(NC(=O)Nc2cnn(Cc3ccccc3)c2)c1; N(c2cn
    n(Cc1ccccc1)c2)C(Nc3cc(C)on3)=O    		 N-(1-benzyl-1H-pyrazol-4-yl)-N'-(5-methyl-1,2-oxazol-3-yl)urea
    29430
    N75
    CHEMBL2396719
    ZINC000096272267    		 2 C28 H20 Cl N O6 InChI=1S/C28H20ClNO6/c29-
    18-3-1-2-16(12-18)4-11-21
    -22-13-23(28(33)34)24(31)
    14-25(22)36-27(21)17-5-9-
    20(10-6-17)35-15-26(32)30
    -19-7-8-19/h1-3,5-6,9-10,
    12-14,19,31H,7-8,15H2,(H,
    30,32)(H,33,34);
    IIURSEJMCKFEQG-UHFFFAOYSA-N    		 O=C(O)c5cc2c(oc(c2C#Cc1cccc(Cl)c1)c4ccc(
    OCC(=O)NC3CC3)cc4)cc5O; c1cc(cc(c1)Cl)C#
    Cc2c3cc(c(cc3oc2c4ccc(cc4)OCC(=O)NC5CC5)
    O)C(=O)O; OC(=O)c1cc2c(oc(c3ccc(OCC(=O)N
    C4CC4)cc3)c2C#Cc5cccc(Cl)c5)cc1O    		 3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic acid
    29431
    N76
    CHEMBL123368
    DB08248
    ZINC000020149014    		 2 C18 H22 N6 O3 S InChI=1S/C18H22N6O3S/c19-
    28(25,26)14-8-4-7-13(9-14
    )22-18-23-16-15(20-11-21-
    16)17(24-18)27-10-12-5-2-
    1-3-6-12/h4,7-9,11-12H,1-
    3,5-6,10H2,(H2,19,25,26)(
    H2,20,21,22,23,24);
    BKDUVKJYBJDZQW-UHFFFAOYSA-N    		 O=S(=O)(N)c1cccc(c1)Nc3nc2c(ncn2)c(n3)OC
    C4CCCCC4; c1cc(cc(c1)S(=O)(=O)N)Nc2nc3c(
    c(n2)OCC4CCCCC4)nc[nH]3; N[S](=O)(=O)c1c
    ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1    		 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
    29432
    N77
    ZINC000263620453    		 2 C15 H11 F3 N4 O3 S InChI=1S/C15H11F3N4O3S/c1
    6-15(17,18)9-4-10(21-24)1
    2-11(5-9)22(25)14(26-12)1
    3(23)20-7-8-2-1-3-19-6-8/
    h1-6,21,24H,7H2,(H,20,23);
    GENRUIYZXCGKPM-UHFFFAOYSA-N    		 c1cc(cnc1)CNC(=O)c2[n+](c3cc(cc(c3s2)NO)
    C(F)(F)F)[O-]; ONc1cc(cc2c1sc(C(=O)NCc3c
    ccnc3)[n+]2[O-])C(F)(F)F; FC(F)(F)c3cc1c
    (sc([n+]1[O-])C(=O)NCc2cccnc2)c(c3)NO    		 7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide
    29433
    N78    		 2 C32 H28 N6 O5 InChI=1S/C32H28N6O5/c1-2-
    27(40)37-25-15-20(9-12-26
    (25)43-14-13-39)24-16-33-
    29-28(24)30(35-18-34-29)3
    6-21-10-7-19(8-11-21)17-3
    8-31(41)22-5-3-4-6-23(22)
    32(38)42/h3-12,15-16,18,3
    9H,2,13-14,17H2,1H3,(H,37
    ,40)(H2,33,34,35,36);
    ZTEPVLSNULOZJI-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3c2c(ncn3)
    Nc4ccc(cc4)CN5C(=O)c6ccccc6C5=O; CCC(=O)
    Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(CN5C
    (=O)c6ccccc6C5=O)cc4)c23    		 ~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide
    29434
    N79
    ZINC000263621201    		 0 C17 H18 B N5 O8 P InChI=1S/C17H18BN5O8P/c19
    -15-12-16(21-7-20-15)23(8
    -22-12)17-14-13(11(29-17)
    6-28-32(24,25)26)30-18(31
    -14)10-4-2-1-3-9(10)5-27-
    18/h1-4,7-8,11,13-14,17H,
    5-6H2,(H2,19,20,21)(H2,24
    ,25,26)/q-1/t11-,13-,14-,
    17-,18+/m1/s1;
    WVTCQRMVQMUXKS-LBTDBDNISA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH]4O[B-]5(OCc6ccccc56)O[CH]34; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C
    @H]4O[B-]5(OCc6ccccc56)O[C@@H]34; [B-]12
    (c3ccccc3CO1)O[C@@H]4[C@H](O[C@H]([C@@H]
    4O2)n5cnc6c5ncnc6N)COP(=O)(O)O; [B-]12(c
    3ccccc3CO1)OC4C(OC(C4O2)n5cnc6c5ncnc6N)C
    OP(=O)(O)O    		 [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
    29435
    N7A    		 4 C11 H17 N3 O4 S InChI=1S/C11H17N3O4S/c12-
    19(17,18)10-5-3-9(4-6-10)
    14-11(16)13-7-1-2-8-15/h3
    -6,15H,1-2,7-8H2,(H2,12,1
    7,18)(H2,13,14,16);
    ZYHIIICNASUCRW-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)NCCCCO)S(=O)(=O)N; N[S](=
    O)(=O)c1ccc(NC(=O)NCCCCO)cc1; c1cc(S(=O)
    (=O)N)ccc1NC(=O)NCCCCO    		 4-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
    29436
    N7B    		 2 C31 H29 N7 O3 InChI=1S/C31H29N7O3/c1-2-
    28(40)37-25-15-21(8-11-27
    (25)41-13-12-39)24-17-32-
    30-29(24)31(34-19-33-30)3
    6-23-9-10-26-22(14-23)16-
    35-38(26)18-20-6-4-3-5-7-
    20/h3-11,14-17,19,39H,2,1
    2-13,18H2,1H3,(H,37,40)(H
    2,32,33,34,36);
    JWMTXHVHBHZXTN-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4c
    cc5n(Cc6ccccc6)ncc5c4)c23; CCC(=O)Nc1cc(
    ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc5c(c4)c
    nn5Cc6ccccc6    		 ~{N}-[2-(2-hydroxyethyloxy)-5-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
    29437
    N7C    		 1 C11 H11 N3 O InChI=1S/C11H11N3O/c1-3-1
    0(15)13-8-5-4-6-9-11(8)12
    -7-14(9)2/h3-7H,1H2,2H3,(
    H,13,15);
    SJPYQEXWGCASRI-UHFFFAOYSA-N    		 Cn1cnc2c(NC(=O)C=C)cccc12; Cn1cnc2c1cccc
    2NC(=O)C=C    		 ~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
    29438
    N7D    		 4 C11 H17 N3 O4 S InChI=1S/C11H17N3O4S/c12-
    19(17,18)10-5-3-4-9(8-10)
    14-11(16)13-6-1-2-7-15/h3
    -5,8,15H,1-2,6-7H2,(H2,12
    ,17,18)(H2,13,14,16);
    VHNLDERZDZTERH-UHFFFAOYSA-N    		 OCCCCNC(Nc1cc(ccc1)S(=O)(=O)N)=O; N[S](=
    O)(=O)c1cccc(NC(=O)NCCCCO)c1; c1cc(cc(c1
    )S(=O)(=O)N)NC(=O)NCCCCO    		 3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
    29439
    N7E
    ZINC000584905778    		 9 C15 H31 N2 O8 P InChI=1S/C15H31N2O8P/c1-1
    5(2,11-25-26(21,22)23)13(
    19)14(20)17-9-7-12(18)16-
    8-5-4-6-10-24-3/h13,19H,4
    -11H2,1-3H3,(H,16,18)(H,1
    7,20)(H2,21,22,23)/t13-/m
    0/s1;
    FOBYDOXAQNKICH-ZDUSSCGKSA-N    		 COCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]
    (O)(O)=O; OP(O)(=O)OCC(C(O)C(=O)NCCC(=O)
    NCCCCCOC)(C)C; CC(C)(COP(=O)(O)O)C(C(=O)
    NCCC(=O)NCCCCCOC)O; COCCCCCNC(=O)CCNC(=O
    )[C@H](O)C(C)(C)CO[P](O)(O)=O; CC(C)(COP
    (=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCCCOC)O    		 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide
    29440
    N7F
    CHEMBL1951424
    ZINC000073278897    		 2 C29 H27 N7 O InChI=1S/C29H27N7O/c30-15
    -24-26-27(29(37)35(19-33-
    26)17-21-12-13-32-25-11-5
    -4-10-23(21)25)36(16-20-7
    -2-1-3-8-20)28(24)34-14-6
    -9-22(31)18-34/h1-5,7-8,1
    0-13,19,22H,6,9,14,16-18,
    31H2/t22-/m0/s1;
    WRJSBPQWADEDBH-QFIPXVFZSA-N    		 N[C@H]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc
    5ccnc6ccccc56)C=Nc4c2C#N; c1ccc(cc1)Cn2c
    3c(c(c2N4CCCC(C4)N)C#N)N=CN(C3=O)Cc5ccnc
    6c5cccc6; N[CH]1CCCN(C1)c2n(Cc3ccccc3)c4
    C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N; N#Cc2
    c1N=CN(C(=O)c1n(c2N3CCCC(N)C3)Cc4ccccc4)
    Cc5c6ccccc6ncc5; c1ccc(cc1)Cn2c3c(c(c2N4
    CCC[C@@H](C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5c
    ccc6    		 6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE
    29441
    N7G    		 16 C15 H30 N2 O4 InChI=1S/C15H30N2O4/c1-15
    (2,3)13(19)14(20)17-10-8-
    12(18)16-9-6-5-7-11-21-4/
    h13,19H,5-11H2,1-4H3,(H,1
    6,18)(H,17,20)/t13-/m0/s1;
    NABPYAZEODOCAF-ZDUSSCGKSA-N    		 COCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C; CC
    (C)(C)C(C(=O)NCCC(=O)NCCCCCOC)O; CC(C)(C
    )[C@H](C(=O)NCCC(=O)NCCCCCOC)O; CC(C)(C)
    C(O)C(NCCC(NCCCCCOC)=O)=O; COCCCCCNC(=O)
    CCNC(=O)[C@H](O)C(C)(C)C    		 (2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide
    29442
    N7H    		 2 C34 H29 Fe N5 O6 InChI=1S/C34H33N5O6.Fe/c1
    -7-20-16(3)24-14-27-21(8-
    2)18(5)32(37-27)34(39(44)
    45)33-19(6)23(10-12-31(42
    )43)29(38-33)15-28-22(9-1
    1-30(40)41)17(4)25(36-28)
    13-26(20)35-24;/h7-8,13-1
    5H,1-2,9-12H2,3-6H3,(H4,3
    5,36,37,38,40,41,42,43);/
    q;+4/p-4/b24-14-,25-13-,2
    6-13-,27-14-,28-15-,29-15
    -,34-32+,34-33+;;
    KYBKYUQKNYQUQX-GYHFSKQYSA-J    		 Cc1c2cc3[n+]4c(c(c5c(c(c6n5[Fe]47n2c(c1C
    =C)cc8[n+]7c(c6)C(=C8C)CCC(=O)[O-])CCC(=
    O)[O-])C)N(=O)=O)C(=C3C=C)C; [O-]C(=O)CC
    C1=C(C=7[N+]3=C1C=C5C(=C(C6=C(N(=O)=O)C8
    =[N+]4C(=Cc2c(c(c(n2[Fe]34N56)C=7)\C=C)C
    )C(\C=C)=C8C)C)CCC([O-])=O)C; CC1=C(CCC(
    [O-])=O)C2=[N@+]3C1=Cc4n5c(C=C6C(=C(C)C7
    =[N@+]6[Fe@]35[N@@]8C(=C2)C(=C(C)C8=C7[N
    ](=O)=O)CCC([O-])=O)C=C)c(C)c4C=C; CC1=C
    (CCC([O-])=O)C2=[N+]3C1=Cc4n5c(C=C6C(=C(
    C)C7=[N+]6[Fe]35[N]8C(=C2)C(=C(C)C8=C7[N
    ](=O)=O)CCC([O-])=O)C=C)c(C)c4C=C    		 DELTA-MESO NITROHEME
    29443
    N7I
    CHEMBL501870
    ZINC000012359045    		 12 C10 H12 O3 InChI=1S/C10H12O3/c1-13-1
    0-7-8(3-2-6-11)4-5-9(10)1
    2/h2-5,7,11-12H,6H2,1H3/b
    3-2+;
    JMFRWRFFLBVWSI-NSCUHMNNSA-N    		 COc1cc(C=CCO)ccc1O; COc1cc(\C=C\CO)ccc1O
    ; COc1cc(ccc1O)C=CCO; Oc1ccc(cc1OC)/C=C/
    CO; COc1cc(ccc1O)/C=C/CO    		 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol;
    Coniferyl alcohol
    29444
    N7J    		 3 C7 H7 N3 O4 S InChI=1S/C7H7N3O4S/c8-15(
    12,13)4-1-2-6-5(3-4)9-7(1
    0-11)14-6/h1-3,11H,(H,9,1
    0)(H2,8,12,13);
    LFVGWDIBDCWZBB-UHFFFAOYSA-N    		 c1cc2c(cc1S(=O)(=O)N)NC(=NO)O2; c1c(ccc2
    c1N/C(O2)=N/O)S(=O)(=O)N; N[S](=O)(=O)c1
    ccc2OC(Nc2c1)=NO; N[S](=O)(=O)c1ccc2OC(\
    Nc2c1)=N/O    		 (2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
    29445
    N7K    		 2 C29 H25 N7 O InChI=1S/C29H25N7O/c1-2-2
    6(37)34-22-10-6-9-20(13-2
    2)24-16-30-28-27(24)29(32
    -18-31-28)35-23-11-12-25-
    21(14-23)15-33-36(25)17-1
    9-7-4-3-5-8-19/h3-16,18H,
    2,17H2,1H3,(H,34,37)(H2,3
    0,31,32,35);
    OAEKXBTZBOTUIT-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2c[nH]c3ncnc(Nc4ccc5n
    (Cc6ccccc6)ncc5c4)c23; CCC(=O)Nc1cccc(c1
    )c2c[nH]c3c2c(ncn3)Nc4ccc5c(c4)cnn5Cc6cc
    ccc6    		 ~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
    29446
    N7L    		 1 C11 H13 F N2 O InChI=1S/C11H13FN2O/c1-7-
    2-3-13-6-10(7)14-11(15)9-
    4-8(9)5-12/h2-3,6,8-9H,4-
    5H2,1H3,(H,14,15)/t8-,9+/
    m0/s1;
    TYFFVSFZMUBUOV-DTWKUNHWSA-N    		 Cc1ccncc1NC(=O)[CH]2C[CH]2CF; Cc1ccncc1N
    C(=O)C2CC2CF; Cc1ccncc1NC(=O)[C@@H]2C[C@
    H]2CF; O=C(Nc1cnccc1C)C1CC1CF    		 (1R,2R)-2-(fluoromethyl)-N-(4-methylpyridin-3-yl)cyclopropane-1-carboxamide
    29447
    N7M    		 4 C9 H13 N3 O4 S InChI=1S/C9H13N3O4S/c10-1
    7(15,16)8-3-1-7(2-4-8)12-
    9(14)11-5-6-13/h1-4,13H,5
    -6H2,(H2,10,15,16)(H2,11,
    12,14);
    BDPLJVICBWZNIK-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)NCCO)cc1; c1cc(c
    cc1NC(=O)NCCO)S(=O)(=O)N; c1cc(S(=O)(=O)
    N)ccc1NC(=O)NCCO    		 4-{[(2-hydroxyethyl)carbamoyl]amino}benzene-1-sulfonamide
    29448
    N7N    		 2 C25 H30 N4 O6 InChI=1S/C25H30N4O6/c30-1
    4-16(13-21(31)32)27-23(33
    )20-10-9-17-6-2-4-8-19(25
    (35)29(17)20)28-24(34)22-
    18-7-3-1-5-15(18)11-12-26
    -22/h1,3,5,7,11-12,16-17,
    19-20,30H,2,4,6,8-10,13-1
    4H2,(H,27,33)(H,28,34)(H,
    31,32)/t16-,17-,19-,20-/m
    0/s1;
    AVBDMGZDLMBHDP-ZULIPRJHSA-N    		 c1ccc2c(c1)ccnc2C(=O)NC3CCCCC4CCC(N4C3=O
    )C(=O)NC(CC(=O)O)CO; OC[CH](CC(O)=O)NC(=
    O)[CH]1CC[CH]2CCCC[CH](NC(=O)c3nccc4cccc
    c34)C(=O)N12; c1ccc2c(c1)ccnc2C(=O)N[C@H
    ]3CCCC[C@H]4CC[C@H](N4C3=O)C(=O)N[C@@H](
    CC(=O)O)CO; OC[C@H](CC(O)=O)NC(=O)[C@@H]
    1CC[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34
    )C(=O)N12    		 (3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
    29449
    N7O
    ZINC000013982784    		 1 C19 H15 Cl F2 N O3 P S InChI=1S/C19H15ClF2NO3PS/
    c1-27(25,26)18(14-10-28-1
    7-5-3-12(20)9-13(14)17)19
    (24)23-7-6-11-2-4-15(21)1
    6(22)8-11/h2-10,18H,1H3,(
    H,23,24)(H,25,26)/b7-6+/t
    18-/m0/s1;
    SEXLHAASDZPHOM-DKFQHHCZSA-N    		 C[P](O)(=O)[CH](C(=O)NC=Cc1ccc(F)c(F)c1)
    c2csc3ccc(Cl)cc23; CP(=O)(C(c1csc2c1cc(c
    c2)Cl)C(=O)NC=Cc3ccc(c(c3)F)F)O; C[P](O)
    (=O)[C@H](C(=O)N/C=C/c1ccc(F)c(F)c1)c2cs
    c3ccc(Cl)cc23; Fc1ccc(cc1F)\C=C\NC(=O)C(
    c2c3cc(Cl)ccc3sc2)P(=O)(O)C; C[P@@](=O)(
    [C@@H](c1csc2c1cc(cc2)Cl)C(=O)N/C=C/c3cc
    c(c(c3)F)F)O    		 (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid
    29450
    N7P
    CHEMBL1234599
    DB03360
    ZINC000000119664    		 7 C7 H11 N O3 InChI=1S/C7H11NO3/c1-5(9)
    8-4-2-3-6(8)7(10)11/h6H,2
    -4H2,1H3,(H,10,11)/t6-/m0
    /s1;
    GNMSLDIYJOSUSW-LURJTMIESA-N    		 CC(=O)N1CCC[CH]1C(O)=O; CC(=O)N1CCC[C@H]
    1C(O)=O; OC(=O)C1N(C(=O)C)CCC1; CC(=O)N1
    CCC[C@H]1C(=O)O; CC(=O)N1CCCC1C(=O)O    		 1-ACETYL-L-PROLINE;
    N-ACETYLPROLINE
    29451
    N7Q    		 2 C29 H27 Cl N6 O4 InChI=1S/C29H27ClN6O4/c1-
    2-26(38)36-23-13-18(6-8-2
    5(23)39-12-11-37)21-15-32
    -28-27(21)29(34-17-33-28)
    35-19-7-9-24(22(30)14-19)
    40-16-20-5-3-4-10-31-20/h
    3-10,13-15,17,37H,2,11-12
    ,16H2,1H3,(H,36,38)(H2,32
    ,33,34,35);
    ITNSBESGJFQCLA-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4c
    cc(OCc5ccccn5)c(Cl)c4)c23; CCC(=O)Nc1cc(
    ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)C
    l)OCc5ccccn5    		 ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide
    29452
    N7R
    CHEMBL236593
    DB12228
    ZINC000028827350    		 2 C26 H27 F5 N6 O3 InChI=1S/C26H27F5N6O3/c27
    -18-4-1-3-17(21(18)28)15-
    6-7-19(23(38)36(13-15)14-
    26(29,30)31)33-24(39)35-1
    1-8-16(9-12-35)37-20-5-2-
    10-32-22(20)34-25(37)40/h
    1-5,10,15-16,19H,6-9,11-1
    4H2,(H,33,39)(H,32,34,40)
    /t15-,19-/m1/s1;
    CGDZXLJGHVKVIE-DNVCBOLYSA-N    		 Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CC[C@@H]
    (CC3)N4C(=O)Nc5ncccc45)C(=O)N(C2)CC(F)(F
    )F)c1F; c1cc(c(c(c1)F)F)C2CCC(C(=O)N(C2)
    CC(F)(F)F)NC(=O)N3CCC(CC3)N4c5cccnc5NC4=
    O; Fc1cccc([CH]2CC[CH](NC(=O)N3CC[CH](CC
    3)N4C(=O)Nc5ncccc45)C(=O)N(C2)CC(F)(F)F)
    c1F; c1cc(c(c(c1)F)F)[C@@H]2CC[C@H](C(=O
    )N(C2)CC(F)(F)F)NC(=O)N3CCC(CC3)N4c5cccn
    c5NC4=O; O=C(NC2C(=O)N(CC(F)(F)F)CC(c1cc
    cc(F)c1F)CC2)N5CCC(N4c3cccnc3NC4=O)CC5    		 N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
    29453
    N7S    		 4 C11 H17 N3 O5 S InChI=1S/C11H17N3O5S/c12-
    20(18,19)8-3-4-10(16)9(7-
    8)14-11(17)13-5-1-2-6-15/
    h3-4,7,15-16H,1-2,5-6H2,(
    H2,12,18,19)(H2,13,14,17);
    YIESVFNRTQHBOZ-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCCCO)c1; c
    1cc(cc(c1O)NC(NCCCCO)=O)S(N)(=O)=O; c1cc
    (c(cc1S(=O)(=O)N)NC(=O)NCCCCO)O    		 4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
    29454
    N7T
    ZINC000079036671    		 6 C11 H19 N O9 InChI=1S/C11H19NO9/c13-4-
    7(15)10(19)9(18)6(14)3-12
    -5(11(20)21)1-2-8(16)17/h
    5,7,9-10,12-13,15,18-19H,
    1-4H2,(H,16,17)(H,20,21)/
    t5-,7+,9+,10+/m0/s1;
    PUFNBARRTADWAC-AJGMQJJTSA-N    		 OC[CH](O)[CH](O)[CH](O)C(=O)CN[CH](CCC(O
    )=O)C(O)=O; OC[C@@H](O)[C@@H](O)[C@H](O)
    C(=O)CN[C@@H](CCC(O)=O)C(O)=O; C(CC(=O)O
    )C(C(=O)O)NCC(=O)C(C(C(CO)O)O)O; C(CC(=O
    )O)[C@@H](C(=O)O)NCC(=O)[C@H]([C@@H]([C@
    @H](CO)O)O)O    		 (2~{S})-2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid
    29455
    N7U    		 4 C19 H16 N3 O3 P InChI=1S/C19H16N3O3P/c23-
    26(24,25)16-11-9-15(10-12
    -16)20-19-18(14-6-2-1-3-7
    -14)21-17-8-4-5-13-22(17)
    19/h1-13,20H,(H2,23,24,25
    );
    PVOVQXFFCUTLSZ-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(n3ccccc3n2)Nc4ccc(cc4)P(=O
    )(O)O; O[P](O)(=O)c1ccc(Nc2n3ccccc3nc2c4
    ccccc4)cc1; O=P(O)(O)c1ccc(cc1)Nc1c(nc2c
    cccn12)c1ccccc1    		 (4-{[(4S)-2-phenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)phosphonic acid
    29456
    N7V    		 1 C15 H13 N3 O6 S InChI=1S/C15H13N3O6S/c1-9
    (10-2-4-11(5-3-10)18(20)2
    1)17-13-8-12(25(16,22)23)
    6-7-14(13)24-15(17)19/h2-
    9H,1H3,(H2,16,22,23)/t9-/
    m0/s1;
    VUWITMBBSGBZNQ-VIFPVBQESA-N    		 c12c(ccc(c1)S(=O)(=O)N)OC(N2C(c3ccc(cc3)
    [N+]([O-])=O)C)=O; CC(c1ccc(cc1)[N+](=O)
    [O-])N2c3cc(ccc3OC2=O)S(=O)(=O)N; C[CH](
    N1C(=O)Oc2ccc(cc12)[S](N)(=O)=O)c3ccc(cc
    3)[N+]([O-])=O; C[C@@H](c1ccc(cc1)[N+](=
    O)[O-])N2c3cc(ccc3OC2=O)S(=O)(=O)N; C[C@
    H](N1C(=O)Oc2ccc(cc12)[S](N)(=O)=O)c3ccc
    (cc3)[N+]([O-])=O    		 3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
    29457
    N7W    		 2 C31 H32 Cl N7 O3 InChI=1S/C31H32ClN7O3/c1-
    4-28(40)38-25-15-20(8-10-
    27(25)41-14-13-39(2)3)23-
    17-34-30-29(23)31(36-19-3
    5-30)37-21-9-11-26(24(32)
    16-21)42-18-22-7-5-6-12-3
    3-22/h5-12,15-17,19H,4,13
    -14,18H2,1-3H3,(H,38,40)(
    H2,34,35,36,37);
    WZMIGEKETGVQLI-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3c2c(n
    cn3)Nc4ccc(c(c4)Cl)OCc5ccccn5; CCC(=O)Nc
    1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4ccc(OC
    c5ccccn5)c(Cl)c4)c23    		 ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide
    29458
    N7X    		 0 C13 H22 N3 O8 P S InChI=1S/C13H22N3O8PS/c1-
    7-5-16(13(18)15-11(7)14)1
    2-10(22-4-3-21-2)9(17)8(2
    4-12)6-23-25(19,20)26/h5,
    8-10,12,17H,3-4,6H2,1-2H3
    ,(H2,14,15,18)(H2,19,20,2
    6)/t8-,9-,10-,12-/m1/s1;
    UINDLFLAAYRFRN-DNRKLUKYSA-N    		 CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=S)(O)O
    )O)OCCOC; COCCO[CH]1[CH](O)[CH](CO[P](O)
    (O)=S)O[CH]1N2C=C(C)C(=NC2=O)N; C(COC)OC
    1C(OC(C1O)COP(O)(O)=S)N2C(N=C(C(C)=C2)N)
    =O; COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(
    O)=S)O[C@H]1N2C=C(C)C(=NC2=O)N; CC1=CN(C
    (=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C
    OP(=S)(O)O)O)OCCOC    		 5'-O-[(R)-hydroxy(sulfanylidene)-lambda~5~-phosphanyl]-2'-O-(2-methoxyethyl)-5-methylcytidine
    29459
    N7Y    		 2 C10 H17 N5 O16 P4 InChI=1S/C10H17N5O16P4/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-6(16)7(29-35(25,26)
    31-33(20,21)22)4(28-10)1-
    27-34(23,24)30-32(17,18)1
    9/h2-4,6-7,10,16H,1H2,(H,
    23,24)(H,25,26)(H2,11,12,
    13)(H2,17,18,19)(H2,20,21
    ,22)/t4-,6-,7-,10-/m1/s1;
    DWZMGWMGGHNJLF-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O
    )[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C
    O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(=
    O)O[P](O)(O)=O)[C@H]3O; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O
    )OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N; c1n
    c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=
    O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N; O(P(=O)(
    O)O)P(O)(OC1C(C(OC1COP(=O)(O)OP(=O)(O)O)
    n2cnc3c(ncnc23)N)O)=O    		 adenosine 3',5'-bis(trihydrogen diphosphate)
    29460
    N7Z    		 2 C30 H29 Cl N6 O4 InChI=1S/C30H29ClN6O4/c1-
    2-27(39)37-24-14-19(7-9-2
    6(24)40-13-5-12-38)22-16-
    33-29-28(22)30(35-18-34-2
    9)36-20-8-10-25(23(31)15-
    20)41-17-21-6-3-4-11-32-2
    1/h3-4,6-11,14-16,18,38H,
    2,5,12-13,17H2,1H3,(H,37,
    39)(H2,33,34,35,36);
    FIXWLDLWQJFGNR-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1OCCCO)c2c[nH]c3ncnc(Nc4
    ccc(OCc5ccccn5)c(Cl)c4)c23; CCC(=O)Nc1cc
    (ccc1OCCCO)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4
    )Cl)OCc5ccccn5    		 ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(3-oxidanylpropoxy)phenyl]propanamide
    29461
    N80    		 0 C7 H11 N O2 InChI=1S/C7H11NO2/c1-2-8-
    5-3-4-6(8)7(9)10/h2,6H,1,
    3-5H2,(H,9,10)/t6-/m0/s1;
    XOTIFFOSEYHBBR-LURJTMIESA-N    		 C=CN1CCCC1C(=O)O; C=CN1CCC[C@H]1C(=O)O;
    OC(=O)[CH]1CCCN1C=C; OC(=O)[C@@H]1CCCN1C
    =C; O=C(O)C1N(\C=C)CCC1    		 1-ethenyl-L-proline
    29462
    N81
    DB01727
    ZINC000000895175    		 2 C6 H8 O7 InChI=1S/C6H8O7/c7-3(8)1-
    2(5(10)11)4(9)6(12)13/h2,
    4,9H,1H2,(H,7,8)(H,10,11)
    (H,12,13)/t2-,4-/m0/s1;
    ODBLHEXUDAPZAU-OKKQSCSOSA-N    		 C([C@@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O;
    OC(C(CC(O)=O)C(O)=O)C(O)=O; O[C@@H]([C@H
    ](CC(O)=O)C(O)=O)C(O)=O; C(C(C(C(=O)O)O)
    C(=O)O)C(=O)O; O[CH]([CH](CC(O)=O)C(O)=O
    )C(O)=O    		 3-carboxy-2,3-dideoxy-D-erythro-pentaric acid
    29463
    N82    		 2 C34 H33 N7 O4 InChI=1S/C34H33N7O4/c1-4-
    29(42)39-27-17-22(11-14-2
    8(27)45-16-15-40(2)3)26-1
    8-35-31-30(26)32(37-20-36
    -31)38-23-12-9-21(10-13-2
    3)19-41-33(43)24-7-5-6-8-
    25(24)34(41)44/h5-14,17-1
    8,20H,4,15-16,19H2,1-3H3,
    (H,39,42)(H2,35,36,37,38);
    AAWACOFFDRTXNP-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3c2c(n
    cn3)Nc4ccc(cc4)CN5C(=O)c6ccccc6C5=O; CCC
    (=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4
    ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23    		 ~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide
    29464
    N83
    CHEMBL3309327
    ZINC000035092516    		 1 C8 H8 N2 O InChI=1S/C8H8N2O/c1-2-8(1
    1)10-7-4-3-5-9-6-7/h2-6H,
    1H2,(H,10,11);
    RMJWTHQXDHWUKO-UHFFFAOYSA-N    		 C=CC(=O)Nc1cccnc1 ~{N}-pyridin-3-ylprop-2-enamide
    29465
    N84    		 4 C13 H14 N4 O4 S InChI=1S/C13H14N4O4S/c14-
    22(20,21)10-1-2-12(18)11(
    7-10)17-13(19)16-8-9-3-5-
    15-6-4-9/h1-7,18H,8H2,(H2
    ,14,20,21)(H2,16,17,19);
    QHMKXYXSZRKDAT-UHFFFAOYSA-N    		 c1cc(cc(c1O)NC(NCc2ccncc2)=O)S(N)(=O)=O;
    c1cc(c(cc1S(=O)(=O)N)NC(=O)NCc2ccncc2)O
    ; N[S](=O)(=O)c1ccc(O)c(NC(=O)NCc2ccncc2
    )c1    		 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide
    29466
    N85
    CHEMBL2030479
    ZINC000084668998    		 2 C16 H19 N3 O7 InChI=1S/C16H19N3O7/c20-6
    -10-11(21)12(22)13(23)15(
    26-10)19-16(25)18-14(24)9
    -5-7-3-1-2-4-8(7)17-9/h1-
    5,10-13,15,17,20-23H,6H2,
    (H2,18,19,24,25)/t10-,11-
    ,12+,13-,15-/m1/s1;
    KAFZFGVMCHNQST-ZHZXCYKASA-N    		 OC[C@H]1O[C@@H](NC(=O)NC(=O)c2[nH]c3cccc
    c3c2)[C@H](O)[C@@H](O)[C@@H]1O; c1ccc2c(
    c1)cc([nH]2)C(=O)NC(=O)NC3C(C(C(C(O3)CO)
    O)O)O; c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)N[
    C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O
    )O; O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3cc2
    ccccc2n3; OC[CH]1O[CH](NC(=O)NC(=O)c2[nH
    ]c3ccccc3c2)[CH](O)[CH](O)[CH]1O    		 N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
    29467
    N86    		 1 C12 H10 N2 O InChI=1S/C12H10N2O/c1-2-1
    2(15)14-10-6-5-9-4-3-7-13
    -11(9)8-10/h2-8H,1H2,(H,1
    4,15);
    HUCVNAKJPDEIAX-UHFFFAOYSA-N    		 C=CC(=O)Nc1ccc2cccnc2c1 ~{N}-quinolin-7-ylprop-2-enamide
    29468
    N87
    ZINC000066157181    		 34 C20 H18 O6 InChI=1S/C20H18O6/c21-16-
    11-20(26,19(24)25)10-15(1
    8(16)23)13-7-4-8-14(9-13)
    17(22)12-5-2-1-3-6-12/h1-
    10,16,18,21,23,26H,11H2,(
    H,24,25)/t16-,18-,20+/m1/
    s1;
    XHOCFTKQBAZROZ-POAQFYNOSA-N    		 c1ccc(cc1)C(=O)c2cccc(c2)C3=C[C@](C[C@H]
    ([C@@H]3O)O)(C(=O)O)O; O[C@@H]1C[C@@](O)
    (C=C([C@H]1O)c2cccc(c2)C(=O)c3ccccc3)C(O
    )=O; O=C(O)C3(O)C=C(c2cccc(C(=O)c1ccccc1
    )c2)C(O)C(O)C3; c1ccc(cc1)C(=O)c2cccc(c2
    )C3=CC(CC(C3O)O)(C(=O)O)O; O[CH]1C[C](O)
    (C=C([CH]1O)c2cccc(c2)C(=O)c3ccccc3)C(O)
    =O    		 (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid
    29469
    N88
    ZINC000066157184    		 14 C12 H19 N O6 InChI=1S/C12H19NO6/c1-11(
    2,3)13-9(16)6-4-12(19,10(
    17)18)5-7(14)8(6)15/h4,7-
    8,14-15,19H,5H2,1-3H3,(H,
    13,16)(H,17,18)/t7-,8-,12
    +/m1/s1;
    BDNCEUNKGWSSTP-RWYTXXIDSA-N    		 CC(C)(C)NC(=O)C1=C[C@](O)(C[C@@H](O)[C@@
    H]1O)C(O)=O; CC(C)(C)NC(=O)C1=C[C@](C[C@
    H]([C@@H]1O)O)(C(=O)O)O; CC(C)(C)NC(=O)C
    1=C[C](O)(C[CH](O)[CH]1O)C(O)=O; O=C(O)C
    1(O)C=C(C(=O)NC(C)(C)C)C(O)C(O)C1; CC(C)
    (C)NC(=O)C1=CC(CC(C1O)O)(C(=O)O)O    		 (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
    29470
    N8A    		 4 C14 H16 N4 O4 S InChI=1S/C14H16N4O4S/c15-
    23(21,22)11-4-5-13(19)12(
    9-11)18-14(20)17-8-6-10-3
    -1-2-7-16-10/h1-5,7,9,19H
    ,6,8H2,(H2,15,21,22)(H2,1
    7,18,20);
    BTQJGTGBPQIYNN-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccn2)
    c1; c1cccnc1CCNC(Nc2cc(ccc2O)S(=O)(=O)N)
    =O; c1ccnc(c1)CCNC(=O)Nc2cc(ccc2O)S(=O)(
    =O)N    		 4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide
    29471
    N8C
    ZINC000001666938    		 4 C8 H17 N O2 InChI=1S/C8H17NO2/c1-2-3-
    4-5-6-7-8-9(10)11/h2-8H2,
    1H3;
    KLGHUFNKRIWCDQ-UHFFFAOYSA-N    		 [O-][N+](=O)CCCCCCCC; CCCCCCCC[N+]([O-])
    =O; CCCCCCCC[N+](=O)[O-]    		 1-nitrooctane
    29472
    N8E
    DB08249
    ZINC000016051619    		 0 C18 H38 O6 InChI=1S/C18H38O6/c1-2-3-
    4-5-6-7-9-20-11-13-22-15-
    17-24-18-16-23-14-12-21-1
    0-8-19/h19H,2-18H2,1H3;
    MJELOWOAIAAUJT-UHFFFAOYSA-N    		 CCCCCCCCOCCOCCOCCOCCOCCO; O(CCO)CCOCCOCC
    OCCOCCCCCCCC    		 3,6,9,12,15-PENTAOXATRICOSAN-1-OL;
    N-OCTYLPENTAOXYETHYLENE;
    PENTAETHYLENE GLYCOL MONOOCTYL ETHER;
    OCTYLPENTAGLYCOL N-OCTYLPENTAOXYETHYLENE
    29473
    N8F    		 2 C12 H13 N O4 S InChI=1S/C12H13NO4S/c14-1
    1-7-6-9(12(15)13-11)8-18(
    16,17)10-4-2-1-3-5-10/h1-
    5,9H,6-8H2,(H,13,14,15)/t
    9-/m1/s1;
    JPOLQZHTTNLNIA-SECBINFHSA-N    		 c1ccc(cc1)S(=O)(=O)C[C@H]2CCC(=O)NC2=O;
    O=C1CC[C@H](C[S](=O)(=O)c2ccccc2)C(=O)N1
    ; O=C1CC[CH](C[S](=O)(=O)c2ccccc2)C(=O)N
    1; c1ccc(cc1)S(=O)(=O)CC2CCC(=O)NC2=O    		 (3~{S})-3-(phenylsulfonylmethyl)piperidine-2,6-dione
    29474
    N8G
    CHEMBL192771
    ZINC000013642543    		 2 C8 H13 F N3 O12 P3 S InChI=1S/C8H13FN3O12P3S/c
    9-4-1-12(8(13)11-7(4)10)5
    -3-28-6(22-5)2-21-26(17,1
    8)24-27(19,20)23-25(14,15
    )16/h1,5-6H,2-3H2,(H,17,1
    8)(H,19,20)(H2,10,11,13)(
    H2,14,15,16)/t5-,6+/m1/s1;
    WIEOLFZNMKSGEX-RITPCOANSA-N    		 NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(O)=O)O2; NC1=NC(=O)
    N(C=C1F)[C@H]2CS[C@@H](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O2; C1C(OC(S1)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)
    F; C1[C@@H](O[C@@H](S1)COP(=O)(O)OP(=O)(
    O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F    		 [[(2~{S},5~{R})-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    29475
    N8I    		 2 C26 H22 N3 O3 P InChI=1S/C26H22N3O3P/c30-
    33(31,32)18-19-11-13-23(1
    4-12-19)27-26-25(21-9-5-2
    -6-10-21)28-24-17-22(15-1
    6-29(24)26)20-7-3-1-4-8-2
    0/h1-17,27H,18H2,(H2,30,3
    1,32);
    ORMINEGKRFWUKK-UHFFFAOYSA-N    		 O[P](O)(=O)Cc1ccc(Nc2n3ccc(cc3nc2c4ccccc
    4)c5ccccc5)cc1; c1ccc(cc1)c2ccn3c(c2)nc(
    c3Nc4ccc(cc4)CP(=O)(O)O)c5ccccc5; O=P(O)
    (O)Cc1ccc(cc1)Nc1c(nc2cc(ccn12)c1ccccc1)
    c1ccccc1    		 [(4-{[(4S)-2,7-diphenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)methyl]phosphonic acid
    29476
    N8J
    CHEMBL5183445    		 1 C27 H26 Cl2 N2 O4 S InChI=1S/C27H26Cl2N2O4S/c
    28-21-10-11-22(23(29)14-2
    1)26-16-31(15-18-7-4-8-18
    )24-13-20(9-12-25(24)35-2
    6)27(32)30-36(33,34)17-19
    -5-2-1-3-6-19/h1-3,5-6,9-
    14,18,26H,4,7-8,15-17H2,(
    H,30,32)/t26-/m1/s1;
    HEKXNQLQQLOBSI-AREMUKBSSA-N    		 c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(C
    C(O3)c4ccc(cc4Cl)Cl)CC5CCC5; Clc1ccc([CH
    ]2CN(CC3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=
    O)Cc5ccccc5)c(Cl)c1; Clc1ccc([C@H]2CN(CC
    3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=O)Cc5cc
    ccc5)c(Cl)c1; c1ccc(cc1)CS(=O)(=O)NC(=O)
    c2ccc3c(c2)N(C[C@@H](O3)c4ccc(cc4Cl)Cl)C
    C5CCC5; N2(CC1CCC1)CC(Oc3c2cc(cc3)C(NS(C
    c4ccccc4)(=O)=O)=O)c5ccc(Cl)cc5Cl    		 (2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
    29477
    N8K
    CHEMBL4633637    		 4 C25 H23 F N6 O2 InChI=1S/C25H23FN6O2/c1-2
    -34-18-10-11-20(28-15-18)
    24-31-30-23(32(24)22-9-4-
    3-7-19(22)26)16-13-17(14-
    16)29-25(33)21-8-5-6-12-2
    7-21/h3-12,15-17H,2,13-14
    H2,1H3,(H,29,33)/t16-,17-;
    ZBRBBDJXHBEGHX-QAQDUYKDSA-N    		 CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)N
    C(=O)c5ccccn5; CCOc1ccc(nc1)c2nnc([CH]3C
    [CH](C3)NC(=O)c4ccccn4)n2c5ccccc5F; CCOc
    1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4
    ccccn4)n2c5ccccc5F    		 ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
    29478
    N8L    		 1 C16 H20 N4 O InChI=1S/C16H20N4O/c1-3-1
    4(21)20-10-4-5-13(20)15-1
    1(2)18-19-16(15)12-6-8-17
    -9-7-12/h6-9,13H,3-5,10H2
    ,1-2H3,(H,18,19)/t13-/m0/
    s1;
    RISJZZLPUZQNDI-ZDUSSCGKSA-N    		 CCC(=O)N1CCC[C@H]1c2c([nH]nc2c3ccncc3)C;
    CCC(=O)N1CCCC1c2c([nH]nc2c3ccncc3)C; CC
    C(=O)N1CCC[C@H]1c2c(C)[nH]nc2c3ccncc3; C
    CC(=O)N1CCC[CH]1c2c(C)[nH]nc2c3ccncc3    		 1-[(2~{S})-2-(5-methyl-3-pyridin-4-yl-1~{H}-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
    29479
    N8M
    CHEMBL516214
    ZINC000040406101    		 2 C13 H20 N6 O3 InChI=1S/C13H20N6O3/c1-6-
    17-8-11(14)15-5-16-12(8)1
    9(6)13-10(21)9(20)7(22-13
    )4-18(2)3/h5,7,9-10,13,20
    -21H,4H2,1-3H3,(H2,14,15,
    16)/t7-,9-,10-,13-/m1/s1;
    BDRUNDKEQQVJJG-QYVSTXNMSA-N    		 CN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(
    C)nc3c(N)ncnc23; Cc1nc2c(ncnc2n1C3C(C(C(
    O3)CN(C)C)O)O)N; Cc1nc2c(ncnc2n1[C@H]3[C
    @@H]([C@@H]([C@H](O3)CN(C)C)O)O)N; CN(C)
    C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)n
    cnc23; n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(
    C)C)N    		 5'-deoxy-5'-(dimethylamino)-8-methyladenosine
    29480
    N8N
    ZINC000000431391    		 1 C14 H11 Cl N2 O S InChI=1S/C14H11ClN2OS/c15
    -10-4-3-5-11(8-10)17-13(1
    8)9-19-14(17)12-6-1-2-7-1
    6-12/h1-8,14H,9H2/t14-/m0
    /s1;
    XBARGMZJUZLYLI-AWEZNQCLSA-N    		 Clc1cccc(c1)N2[CH](SCC2=O)c3ccccn3; O=C2
    N(c1cc(Cl)ccc1)C(SC2)c3ncccc3; Clc1cccc(
    c1)N2[C@@H](SCC2=O)c3ccccn3; c1ccnc(c1)[
    C@H]2N(C(=O)CS2)c3cccc(c3)Cl; c1ccnc(c1)
    C2N(C(=O)CS2)c3cccc(c3)Cl    		 (2S)-3-(3-chlorophenyl)-2-(pyridin-2-yl)-1,3-thiazolidin-4-one
    29481
    N8O    		 1 C12 H15 N5 O InChI=1S/C12H15N5O/c1-5-1
    1(18)14-9-7-12(16(3)4)17-
    10(13-9)6-8(2)15-17/h5-7H
    ,1H2,2-4H3,(H,13,14,18);
    WVEPRWKIGLLCKS-UHFFFAOYSA-N    		 CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12; Cc1cc2
    nc(cc(n2n1)N(C)C)NC(=O)C=C    		 ~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide
    29482
    N8P
    CHEMBL3137742
    ZINC000000119667    		 5 C7 H11 N O3 InChI=1S/C7H11NO3/c1-5(9)
    8-4-2-3-6(8)7(10)11/h6H,2
    -4H2,1H3,(H,10,11)/t6-/m1
    /s1;
    GNMSLDIYJOSUSW-ZCFIWIBFSA-N    		 CC(=O)N1CCC[CH]1C(O)=O; O=C(N1C(C(=O)O)C
    CC1)C; CC(=O)N1CCC[C@@H]1C(=O)O; CC(=O)N
    1CCC[C@@H]1C(O)=O; CC(=O)N1CCCC1C(=O)O    		 N-ACETYL-D-PROLINE
    29483
    N8Q
    ZINC000006926613    		 2 C12 H14 N4 O S InChI=1S/C12H14N4OS/c18-1
    2-15-14-11(9-3-1-5-13-7-9
    )16(12)8-10-4-2-6-17-10/h
    1,3,5,7,10H,2,4,6,8H2,(H,
    15,18)/t10-/m0/s1;
    UPESTZWCQNGAJI-JTQLQIEISA-N    		 S=C1NN=C(N1C[C@@H]2CCCO2)c3cccnc3; c1cc(
    cnc1)C2=NNC(=S)N2C[C@@H]3CCCO3; S=C1NN=C
    (N1C[CH]2CCCO2)c3cccnc3; c1cc(cnc1)C2=NN
    C(=S)N2CC3CCCO3    		 4-[[(2~{S})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{H}-1,2,4-triazole-5-thione
    29484
    N8R
    CHEMBL1201217
    DB00645
    ZINC000001530940    		 8 C18 H27 N O2 InChI=1S/C18H27NO2/c1-2-3
    -15-21-17-9-7-16(8-10-17)
    18(20)11-14-19-12-5-4-6-1
    3-19/h7-10H,2-6,11-15H2,1
    H3;
    BZEWSEKUUPWQDQ-UHFFFAOYSA-N    		 CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2; CCCCOc1c
    cc(cc1)C(=O)CCN1CCCCC1    		 Dyclonine;
    1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one
    29485
    N8S
    CHEMBL4752754    		 1 C26 H20 Cl F2 N7 O3 S InChI=1S/C26H20ClF2N7O3S/
    c1-13-17(11-36(2)34-13)14
    -9-15-23(31-12-32-25(15)3
    0)16(10-14)26(37)33-24-18
    (27)7-8-20(22(24)29)35-40
    (38,39)21-6-4-3-5-19(21)2
    8/h3-12,35H,1-2H3,(H,33,3
    7)(H2,30,31,32);
    SLZQHMNLJFHHQH-UHFFFAOYSA-N    		 Cn1cc(c(C)n1)c2cc3c(N)ncnc3c(c2)C(=O)Nc4
    c(Cl)ccc(N[S](=O)(=O)c5ccccc5F)c4F; Cc1c
    (cn(n1)C)c2cc3c(c(c2)C(=O)Nc4c(ccc(c4F)N
    S(=O)(=O)c5ccccc5F)Cl)ncnc3N; c5c(c2cc1c
    (ncnc1c(c2)C(Nc3c(Cl)ccc(c3F)NS(c4c(cccc
    4)F)(=O)=O)=O)N)c(C)nn5C    		 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide
    29486
    N8T
    CHEMBL129108
    ZINC000013492741    		 1 C34 H41 N3 S InChI=1S/C34H41N3S/c1(3-1
    3-23-35-33-25-15-5-9-19-2
    9(25)36-30-20-10-6-16-26(
    30)33)2-4-14-24-38-34-27-
    17-7-11-21-31(27)37-32-22
    -12-8-18-28(32)34/h5,7,9,
    11,15,17,19,21H,1-4,6,8,1
    0,12-14,16,18,20,22-24H2,
    (H,35,36);
    COEYCPFFRLYNSC-UHFFFAOYSA-N    		 n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCCSc4c6c(
    nc5c4CCCC5)cccc6; C(CCCCSc1c2CCCCc2nc3cc
    ccc13)CCCNc4c5CCCCc5nc6ccccc46; c1ccc2c(
    c1)c(c3c(n2)CCCC3)NCCCCCCCCSc4c5ccccc5nc
    6c4CCCC6    		 N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3,4-TETRAHYDROACRIDIN-9-AMINE;
    N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4-TETRAHYDROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE
    29487
    N8U    		 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c1-2-
    15(13,14)12-8-3-4-9-7(5-8
    )6-10-11-9/h3-6,12H,2H2,1
    H3,(H,10,11);
    RCLHSLDLIZMGRM-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccc2[nH]ncc2c1; CCS(=O)(
    =O)Nc1ccc2c(c1)cn[nH]2    		 ~{N}-(1~{H}-indazol-5-yl)ethanesulfonamide
    29488
    N8V
    CHEMBL1922581    		 13 C15 H29 N O4 InChI=1S/C15H29NO4/c1-2-3
    -4-5-6-7-8-16-12-9-11(10-
    17)13(18)15(20)14(12)19/h
    9,12-20H,2-8,10H2,1H3/t12
    -,13+,14+,15+/m1/s1;
    UPZUHYMBTUUPML-QPSCCSFWSA-N    		 CCCCCCCCN[CH]1C=C(CO)[CH](O)[CH](O)[CH]1
    O; OC1C(NCCCCCCCC)C=C(C(O)C1O)CO; CCCCCC
    CCN[C@@H]1C=C([C@@H]([C@@H]([C@H]1O)O)O)
    CO; CCCCCCCCNC1C=C(C(C(C1O)O)O)CO; CCCCC
    CCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1
    O    		 (1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
    29489
    N8W    		 0 C9 H14 N2 O5 InChI=1S/C9H14N2O5/c1-4(1
    2)10-5-2-11-6(3-16-9(11)1
    5)8(14)7(5)13/h5-8,13-14H
    ,2-3H2,1H3,(H,10,12)/t5-,
    6+,7+,8-/m0/s1;
    MKTHKMZBVDELIA-OSMVPFSASA-N    		 CC(=O)N[CH]1CN2[CH](COC2=O)[CH](O)[CH]1O
    ; CC(=O)N[C@H]1CN2[C@H](COC2=O)[C@@H]([C
    @@H]1O)O; CC(=O)N[C@H]1CN2[C@H](COC2=O)[
    C@H](O)[C@@H]1O; CC(=O)NC1CN2C(COC2=O)C(
    C1O)O    		 ~{N}-[(6~{S},7~{R},8~{S},8~{a}~{R})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]ethanamide
    29490
    N8X    		 1 C13 H16 N4 O InChI=1S/C13H16N4O/c1-9-4
    -10(2)6-11(5-9)7-12(18)15
    -13-16-14-8-17(13)3/h4-6,
    8H,7H2,1-3H3,(H,15,16,18);
    UDMVRKGFUBDAMY-UHFFFAOYSA-N    		 Cc1cc(cc(c1)CC(=O)Nc2nncn2C)C; O=C(Nc1nn
    cn1C)Cc1cc(C)cc(C)c1; Cn1cnnc1NC(=O)Cc2c
    c(C)cc(C)c2    		 2-(3,5-dimethylphenyl)-N-(4-methyl-4H-1,2,4-triazol-3-yl)acetamide
    29491
    N8Y
    ZINC000071618102    		 3 C9 H9 N3 O InChI=1S/C9H9N3O/c1-13-6-
    2-3-8-7(4-6)9(10)12-5-11-
    8/h2-5H,1H3,(H2,10,11,12);
    QVBPHARYACNVKM-UHFFFAOYSA-N    		 COc1ccc2c(c1)c(ncn2)N; COc1ccc2ncnc(N)c2
    c1    		 6-methoxyquinazolin-4-amine
    29492
    N8Z
    CHEMBL1560494
    ZINC000006519993    		 2 C9 H12 Cl N5 S InChI=1S/C9H12ClN5S/c1-4-
    15-8(11-12-9(15)16)7-6(10
    )5(2)14(3)13-7/h4H2,1-3H3
    ,(H,12,16);
    JETJARLUFXKWGL-UHFFFAOYSA-N    		 CCn1c(S)nnc1c2nn(C)c(C)c2Cl; CCn1c(nnc1S
    )c2c(c(n(n2)C)C)Cl    		 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol
    29493
    N90
    CHEMBL43064
    DB00568
    ZINC000019632891    		 1 C26 H28 N2 InChI=1S/C26H28N2/c1-4-11
    -23(12-5-1)13-10-18-27-19
    -21-28(22-20-27)26(24-14-
    6-2-7-15-24)25-16-8-3-9-1
    7-25/h1-17,26H,18-22H2/b1
    3-10+;
    DERZBLKQOCDDDZ-JLHYYAGUSA-N    		 C1CN(CCN1CC=Cc2ccccc2)C(c3ccccc3)c4ccccc
    4; C1CN(CCN1C/C=C/c2ccccc2)C(c3ccccc3)c4
    ccccc4; c1ccc(cc1)/C=C/CN2CCN(CC2)C(c3cc
    ccc3)c4ccccc4; c1ccc(cc1)C=CCN2CCN(CC2)C
    (c3ccccc3)c4ccccc4; c1ccccc1C(c1ccccc1)N
    1CCN(CC1)C/C=C/c1ccccc1    		 1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine;
    Cinnarizine
    29494
    N91
    CHEMBL1300388
    ZINC000000577551    		 1 C10 H11 N3 O InChI=1S/C10H11N3O/c1-7(1
    4)12-8-3-4-10-9(5-8)11-6-
    13(10)2/h3-6H,1-2H3,(H,12
    ,14);
    KAWIUNXJBSAKNK-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2c(c1)ncn2C; Cn1cnc2cc(NC(C)
    =O)ccc12    		 N-(1-METHYLBENZIMIDAZOL-5-YL)ACETAMIDE
    29495
    N92
    CHEMBL4635554
    ZINC000002859320    		 1 C16 H11 Cl N2 O3 S InChI=1S/C16H11ClN2O3S/c1
    7-10-3-1-9(2-4-10)13-8-23
    -16(19-13)18-11-5-6-12(15
    (21)22)14(20)7-11/h1-8,20
    H,(H,18,19)(H,21,22);
    NSPLXNBEHSXYHJ-UHFFFAOYSA-N    		 OC(=O)c1ccc(Nc2scc(n2)c3ccc(Cl)cc3)cc1O;
    c1cc(ccc1c2csc(n2)Nc3ccc(c(c3)O)C(=O)O)
    Cl    		 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxidanyl-benzoic acid
    29496
    N93
    ZINC000584905782    		 1 C16 H16 Cl3 N5 InChI=1S/C16H16Cl3N5/c1-2
    4(16-21-13-2-3-14(19)22-1
    5(13)23-16)5-4-20-9-10-6-
    11(17)8-12(18)7-10/h2-3,6
    -8,20H,4-5,9H2,1H3,(H,21,
    22,23);
    RQBUPIVTKWJGSG-UHFFFAOYSA-N    		 CN(CCNCc1cc(cc(c1)Cl)Cl)c2[nH]c3ccc(nc3n
    2)Cl; CN(CCNCc1cc(Cl)cc(Cl)c1)c2[nH]c3cc
    c(Cl)nc3n2; Clc1ccc2c(n1)nc(n2)N(C)CCNCc
    3cc(cc(c3)Cl)Cl    		 5-chloro-N-(2-{[(3,5-dichlorophenyl)methyl]amino}ethyl)-N-methyl-3H-imidazo[4,5-b]pyridin-2-amine
    29497
    N94
    CHEMBL4780489    		 1 C19 H18 Cl F N6 O3 S InChI=1S/C19H18ClFN6O3S/c
    20-13-6-7-14(26-31(29,30)
    27-8-1-2-9-27)15(21)17(13
    )25-19(28)12-5-3-4-11-16(
    12)23-10-24-18(11)22/h3-7
    ,10,26H,1-2,8-9H2,(H,25,2
    8)(H2,22,23,24);
    SKKINZODGXHKJJ-UHFFFAOYSA-N    		 c1cc2c(c(c1)C(=O)Nc3c(ccc(c3F)NS(=O)(=O)
    N4CCCC4)Cl)ncnc2N; Nc1ncnc2c1cccc2C(=O)N
    c3c(Cl)ccc(N[S](=O)(=O)N4CCCC4)c3F; c3(c
    cc(Cl)c(NC(=O)c1cccc2c1ncnc2N)c3F)NS(=O)
    (=O)N4CCCC4    		 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide
    29498
    N95
    CHEMBL5274236
    ZINC000169903823    		 3 C7 H6 B Cl N4 O2 InChI=1S/C7H6BClN4O2/c9-6
    -1-7(11-4-10-6)13-3-5(2-1
    2-13)8(14)15/h1-4,14-15H;
    FINXKFQNFLSJBL-UHFFFAOYSA-N    		 B(c1cnn(c1)c2cc(ncn2)Cl)(O)O; Clc1ncnc(c
    1)n2ncc(c2)B(O)O; OB(O)c1cnn(c1)c2cc(Cl)
    ncn2    		 [1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid
    29499
    N96
    CHEMBL4522739
    ZINC000075442912    		 2 C9 H12 N2 O2 S InChI=1S/C9H12N2O2S/c1-2-
    8(12)11-9-10-6-3-4-13-5-7
    (6)14-9/h2-5H2,1H3,(H,10,
    11,12);
    BNOABFVSOWBPLZ-UHFFFAOYSA-N    		 CCC(=O)Nc1sc2COCCc2n1; CCC(=O)Nc1nc2c(s1
    )COCC2    		 ~{N}-(6,7-dihydro-4~{H}-pyrano[4,3-d][1,3]thiazol-2-yl)propanamide
    29500
    N97
    CHEMBL4786638    		 2 C25 H22 Cl F3 N6 O3 S2 InChI=1S/C25H22ClF3N6O3S2
    /c26-16-6-8-18(35-40(37,3
    8)19-9-12(27)1-7-17(19)28
    )20(29)22(16)34-25(36)15-
    10-39-23-21(15)31-11-32-2
    4(23)33-14-4-2-13(30)3-5-
    14/h1,6-11,13-14,35H,2-5,
    30H2,(H,34,36)(H,31,32,33
    )/t13-,14-;
    NALUYXQOXMHJMM-HDJSIYSDSA-N    		 N[CH]1CC[CH](CC1)Nc2ncnc3c2scc3C(=O)Nc4c
    (F)c(N[S](=O)(=O)c5cc(F)ccc5F)ccc4Cl; c1
    cc(c(cc1F)S(=O)(=O)Nc2ccc(c(c2F)NC(=O)c3
    csc4c3ncnc4NC5CCC(CC5)N)Cl)F; N[C@@H]1CC
    [C@H](CC1)Nc2ncnc3c2scc3C(=O)Nc4c(F)c(N[
    S](=O)(=O)c5cc(F)ccc5F)ccc4Cl; c1(cc(ccc
    1F)F)S(Nc2c(c(c(cc2)Cl)NC(=O)c3csc4c3ncn
    c4NC5CCC(CC5)N)F)(=O)=O    		 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide
    29501
    N98
    ZINC000020606903    		 4 C21 H15 N3 O4 InChI=1S/C21H15N3O4/c1-26
    -21(25)17-10-15(14-7-8-18
    -19(9-14)28-12-27-18)22-2
    0-11-16(23-24(17)20)13-5-
    3-2-4-6-13/h2-11H,12H2,1H
    3;
    DCSWTUKGGUNNLU-UHFFFAOYSA-N    		 COC(=O)c1cc(nc2cc(nn12)c3ccccc3)c4ccc5OC
    Oc5c4; COC(=O)c1cc(nc2n1nc(c2)c3ccccc3)c
    4ccc5c(c4)OCO5    		 methyl 5-(1,3-benzodioxol-5-yl)-2-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxylate
    29502
    N99    		 1 C10 H9 N3 O InChI=1S/C10H9N3O/c1-2-10
    (14)11-9-7-8-5-3-4-6-13(8
    )12-9/h2-7H,1H2,(H,11,12,
    14);
    GKUSJKZFESSFGI-UHFFFAOYSA-N    		 C=CC(=O)Nc1cc2ccccn2n1 ~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide
    29503
    N9A    		 1 C15 H21 N3 O4 InChI=1S/C15H21N3O4/c1-2-
    9-4-3-5-10(6-9)18-11(7-12
    (16)14(19)20)8-13(17-18)1
    5(21)22/h3-6,11-13,17H,2,
    7-8,16H2,1H3,(H,19,20)(H,
    21,22)/t11-,12+,13-/m0/s1;
    LCLMUHPMEPOVIB-XQQFMLRXSA-N    		 CCc1cccc(c1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N
    ; CCc1cccc(c1)N2N[C@@H](C[C@@H]2C[C@@H](
    N)C(O)=O)C(O)=O; C(O)(C(CC1CC(C(=O)O)NN1
    c2cc(CC)ccc2)N)=O; CCc1cccc(c1)N2[C@H](C
    [C@H](N2)C(=O)O)C[C@H](C(=O)O)N; CCc1ccc
    c(c1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O    		 (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid
    29504
    N9B
    CHEMBL4748438    		 3 C20 H20 O5 InChI=1S/C20H20O5/c1-11-8
    -12-9-17(23-3)19(24-4)20(
    25-5)18(12)13-6-7-16(22-2
    )15(21)10-14(11)13/h6-7,9
    -10H,1,8H2,2-5H3;
    LWZCIQWVGDAJGE-UHFFFAOYSA-N    		 COC1=CC=C2C(=CC1=O)C(=C)Cc3cc(OC)c(OC)c(
    OC)c23; COc1cc2c(c(c1OC)OC)C3=CC=C(C(=O)
    C=C3C(=C)C2)OC    		 1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one
    29505
    N9C    		 1 C22 H23 F3 N4 O4 InChI=1S/C22H23F3N4O4/c1-
    13(27-17(31)8-9-22(23,24)
    25)20(32)28-18-15-6-3-2-5
    -14(15)16-7-4-10-26-19(16
    )29(11-12-30)21(18)33/h2-
    7,10,13,18,30H,8-9,11-12H
    2,1H3,(H,27,31)(H,28,32)/
    t13-,18-/m0/s1;
    YCBAQKQAINQRFW-UGSOOPFHSA-N    		 C[C@@H](C(=O)N[C@H]1c2ccccc2-c3cccnc3N(C
    1=O)CCO)NC(=O)CCC(F)(F)F; C[CH](NC(=O)CC
    C(F)(F)F)C(=O)N[CH]1C(=O)N(CCO)c2ncccc2c
    3ccccc13; C[C@H](NC(=O)CCC(F)(F)F)C(=O)N
    [C@@H]1C(=O)N(CCO)c2ncccc2c3ccccc13; CC(
    C(=O)NC1c2ccccc2-c3cccnc3N(C1=O)CCO)NC(=
    O)CCC(F)(F)F    		 4,4,4-tris(fluoranyl)-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxidanylidene-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxidanylidene-propan-2-yl]butanamide;
    Crenigacestat
    29506
    N9D    		 1 C16 H23 N3 O4 InChI=1S/C16H23N3O4/c1-2-
    3-10-4-6-11(7-5-10)19-12(
    8-13(17)15(20)21)9-14(18-
    19)16(22)23/h4-7,12-14,18
    H,2-3,8-9,17H2,1H3,(H,20,
    21)(H,22,23)/t12-,13+,14+
    /m0/s1;
    UPNZKJBKYMIUDF-BFHYXJOUSA-N    		 CCCc1ccc(cc1)N2N[C@H](C[C@@H]2C[C@@H](N)
    C(O)=O)C(O)=O; CCCc1ccc(cc1)N2[C@H](C[C@
    @H](N2)C(=O)O)C[C@H](C(=O)O)N; CCCc1ccc(
    cc1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N; c2c(cc
    c(N1C(CC(C(O)=O)N)CC(C(=O)O)N1)c2)CCC; C
    CCc1ccc(cc1)N2N[CH](C[CH]2C[CH](N)C(O)=O
    )C(O)=O    		 (3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid
    29507
    N9F
    CHEMBL5199754    		 1 C10 H11 N3 O InChI=1S/C10H11N3O/c1-7(1
    4)11-5-8-2-3-10-9(4-8)6-1
    2-13-10/h2-4,6H,5H2,1H3,(
    H,11,14)(H,12,13);
    HLISOCFZUBIOAM-UHFFFAOYSA-N    		 CC(=O)NCc1ccc2[nH]ncc2c1; CC(=O)NCc1ccc2
    c(c1)cn[nH]2    		 ~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide
    29508
    N9G
    CHEMBL4636795    		 1 C21 H22 N6 O2 InChI=1S/C21H22N6O2/c1-26
    (2)19(28)14-3-6-17(24-12-
    14)25-18-11-16(7-9-23-18)
    27-10-8-21(13-22,20(27)29
    )15-4-5-15/h3,6-7,9,11-12
    ,15H,4-5,8,10H2,1-2H3,(H,
    23,24,25)/t21-/m1/s1;
    CFHPNFDEUWSEIR-OAQYLSRUSA-N    		 CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C@@](C#N
    )(C4CC4)C3=O)nc1; C(N(C)C)(c1ccc(nc1)Nc4
    cc(N3C(C(C2CC2)(C#N)CC3)=O)ccn4)=O; CN(C
    )C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CCC(C3=O)(C
    #N)C4CC4; CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3C
    C[C](C#N)(C4CC4)C3=O)nc1; CN(C)C(=O)c1cc
    c(nc1)Nc2cc(ccn2)N3CC[C@@](C3=O)(C#N)C4C
    C4    		 6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide
    29509
    N9H
    DB08250
    ZINC000036184659    		 2 C21 H24 F2 N4 O InChI=1S/C21H24F2N4O/c1-2
    -25-20(28)27-21(11-6-12-2
    4,15-7-4-3-5-8-15)14-19(2
    6-27)17-13-16(22)9-10-18(
    17)23/h3-5,7-10,13H,2,6,1
    1-12,14,24H2,1H3,(H,25,28
    )/t21-/m0/s1;
    OQMVLDZJPRSNOG-NRFANRHFSA-N    		 CCNC(=O)N1[C@](CC(=N1)c2cc(ccc2F)F)(CCCN
    )c3ccccc3; CCNC(=O)N1N=C(C[C@@]1(CCCN)c2
    ccccc2)c3cc(F)ccc3F; CCNC(=O)N1N=C(C[C]1
    (CCCN)c2ccccc2)c3cc(F)ccc3F; O=C(NCC)N2N
    =C(c1cc(F)ccc1F)CC2(c3ccccc3)CCCN; CCNC(
    =O)N1C(CC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc
    3    		 (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE
    29510
    N9I    		 1 C17 H19 N3 O InChI=1S/C17H19N3O/c1-12-
    5-7-18-10-14(12)9-17(21)2
    0-16-4-2-3-13-6-8-19-11-1
    5(13)16/h2-5,7,10,19H,6,8
    -9,11H2,1H3,(H,20,21);
    IICDEQKQIDLVOQ-UHFFFAOYSA-N    		 Cc1ccncc1CC(=O)Nc1cccc2CCNCc21; Cc1ccncc
    1CC(=O)Nc2cccc3c2CNCC3; Cc1ccncc1CC(=O)N
    c2cccc3CCNCc23    		 2-(4-methylpyridin-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetamide
    29511
    N9J
    CHEMBL1086896
    ZINC000000389485    		 4 C8 H9 N O3 InChI=1S/C8H9NO3/c10-8(9-
    11)12-6-7-4-2-1-3-5-7/h1-
    5,11H,6H2,(H,9,10);
    PQBSPTAPCMSZAA-UHFFFAOYSA-N    		 c1ccc(cc1)COC(=O)NO; ONC(=O)OCc1ccccc1;
    c1cccc(c1)COC(=O)NO    		 benzyl hydroxycarbamate
    29512
    N9K
    ZINC000001846559    		 0 C10 H13 N O3 InChI=1S/C10H13NO3/c1-11-
    9(10(13)14)6-7-2-4-8(12)5
    -3-7/h2-5,9,11-12H,6H2,1H
    3,(H,13,14)/t9-/m0/s1;
    AXDLCFOOGCNDST-VIFPVBQESA-N    		 CNC(Cc1ccc(cc1)O)C(=O)O; CN[CH](Cc1ccc(O
    )cc1)C(O)=O; CN[C@@H](Cc1ccc(cc1)O)C(=O)
    O; CN[C@@H](Cc1ccc(O)cc1)C(O)=O    		 (2~{S})-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
    29513
    N9L    		 1 C14 H12 N2 O InChI=1S/C14H12N2O/c1-2-1
    4(17)16-13-10-12(8-9-15-1
    3)11-6-4-3-5-7-11/h2-10H,
    1H2,(H,15,16,17);
    UHDREKXLGZSDPE-UHFFFAOYSA-N    		 C=CC(=O)Nc1cc(ccn1)c2ccccc2 ~{N}-(4-phenylpyridin-2-yl)prop-2-enamide
    29514
    N9M    		 1 C9 H9 N O5 InChI=1S/C9H9NO5/c11-8(10
    -15-9(12)13)14-6-7-4-2-1-
    3-5-7/h1-5H,6H2,(H,10,11)
    (H,12,13);
    DUVYLXOFESFFPT-UHFFFAOYSA-N    		 OC(=O)ONC(=O)OCc1ccccc1; c1ccc(cc1)COC(=
    O)NOC(=O)O; c1cccc(c1)COC(=O)NOC(O)=O    		 benzyl (carboxyoxy)carbamate
    29515
    N9N
    CHEMBL3182152
    ZINC000000507420    		 10 C13 H10 O5 InChI=1S/C13H10O5/c14-8-3
    -1-7(2-4-8)11(16)9-5-6-10
    (15)13(18)12(9)17/h1-6,14
    -15,17-18H;
    ZRDYULMDEGRWRC-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)c2ccc(c(c2O)O)O)O; Oc1ccc(
    cc1)C(=O)c2ccc(O)c(O)c2O    		 (4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone
    29516
    N9O    		 2 C26 H31 N5 O4 S InChI=1S/C26H31N5O4S/c1-3
    0(2)19-11-10-17-22-15(19)
    6-5-7-16(22)24(33)31(25(1
    7)34)13-12-27-21(32)9-4-3
    -8-20-23-18(14-36-20)28-2
    6(35)29-23/h5-7,10-11,18,
    20,23H,3-4,8-9,12-14H2,1-
    2H3,(H,27,32)(H2,28,29,35
    )/t18-,20-,23-/m0/s1;
    WAGQBAHKYBJEAZ-LEDOBFOHSA-N    		 CN(C)c1ccc2c3c1cccc3C(=O)N(C2=O)CCNC(=O)
    CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5; CN(
    C)c1ccc2C(=O)N(CCNC(=O)CCCC[C@@H]3SC[C@@
    H]4NC(=O)N[C@H]34)C(=O)c5cccc1c25; CN(C)
    c1ccc2C(=O)N(CCNC(=O)CCCC[CH]3SC[CH]4NC(
    =O)N[CH]34)C(=O)c5cccc1c25; CN(C)c1ccc2c
    3c1cccc3C(=O)N(C2=O)CCNC(=O)CCCCC4C5C(CS
    4)NC(=O)N5    		 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[6-(dimethylamino)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide
    29517
    N9P
    CHEMBL4249170
    ZINC000002385772    		 0 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c9-7(8
    (11)12)5-6-1-3-10-4-2-6/h
    1-4,7H,5,9H2,(H,11,12)/t7
    -/m0/s1;
    FQFVANSXYKWQOT-ZETCQYMHSA-N    		 c1cnccc1C[C@@H](C(=O)O)N; N[CH](Cc1ccncc
    1)C(O)=O; NC(C(=O)O)Cc1ccncc1; N[C@@H](C
    c1ccncc1)C(O)=O; c1cnccc1CC(C(=O)O)N    		 3-pyridin-4-yl-L-alanine
    29518
    N9Q
    CHEMBL3676150
    ZINC000166584770    		 2 C20 H20 Cl N O5 InChI=1S/C20H20ClNO5/c21-
    16-3-1-2-15(11-16)14-6-4-
    13(5-7-14)10-17(12-20(26)
    27)22-18(23)8-9-19(24)25/
    h1-7,11,17H,8-10,12H2,(H,
    22,23)(H,24,25)(H,26,27)/
    t17-/m1/s1;
    ZBGYPMPWJWNWEA-QGZVFWFLSA-N    		 c1cc(cc(c1)Cl)c2ccc(cc2)CC(CC(=O)O)NC(=O
    )CCC(=O)O; c1cc(cc(c1)Cl)c2ccc(cc2)C[C@H
    ](CC(=O)O)NC(=O)CCC(=O)O; OC(=O)CCC(=O)N
    [CH](CC(O)=O)Cc1ccc(cc1)c2cccc(Cl)c2; OC
    (=O)CCC(=O)N[C@@H](CC(O)=O)Cc1ccc(cc1)c2
    cccc(Cl)c2    		 4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid
    29519
    N9R    		 1 C16 H14 N4 O InChI=1S/C16H14N4O/c1-3-1
    6(21)19-15-8-13(17-10-18-
    15)12-9-20(2)14-7-5-4-6-1
    1(12)14/h3-10H,1H2,2H3,(H
    ,17,18,19,21);
    JXDHZXSSDRPBDG-UHFFFAOYSA-N    		 Cn1cc(c2cc(NC(=O)C=C)ncn2)c3ccccc13; Cn1
    cc(c2c1cccc2)c3cc(ncn3)NC(=O)C=C    		 ~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
    29520
    N9S    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)6(16)9(19)12(22-3)
    23-10-4(2-14)21-11(20)8(1
    8)7(10)17/h3-20H,1-2H2/t3
    -,4-,5-,6+,7-,8-,9-,10-,1
    1-,12-/m1/s1;
    GUBGYTABKSRVRQ-QUYVBRFLSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C
    @@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)
    O)O)O)O; O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)
    C(O)C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2O
    )O)O)CO)O)O)O)O; OC[C@H]1O[C@H](O[C@H]2[
    C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H]
    (O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](O[CH]
    2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[C
    H](O)[CH]1O    		 4-O-alpha-D-Glucopyranosyl-beta-D-glucopyranose;
    Beta-Maltose
    29521
    N9T
    CHEMBL4648322    		 1 C25 H28 N2 O5 InChI=1S/C25H28N2O5/c1-30
    -22-13-18-12-20(25(29)32-
    21(18)14-23(22)31-2)27-24
    (28)17-9-6-10-19(11-17)26
    -15-16-7-4-3-5-8-16/h3-5,
    7-8,12-14,17,19,26H,6,9-1
    1,15H2,1-2H3,(H,27,28)/t1
    7-,19+/m1/s1;
    UGTGSTDFYWUXNH-MJGOQNOKSA-N    		 COc1cc2c(cc1OC)OC(=O)C(=C2)NC(=O)[C@@H]3
    CCC[C@@H](C3)NCc4ccccc4; COc1cc2OC(=O)C(
    =Cc2cc1OC)NC(=O)[CH]3CCC[CH](C3)NCc4cccc
    c4; COc1cc2OC(=O)C(=Cc2cc1OC)NC(=O)[C@@H
    ]3CCC[C@@H](C3)NCc4ccccc4; COc1cc2c(cc1O
    C)OC(=O)C(=C2)NC(=O)C3CCCC(C3)NCc4ccccc4    		 (1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide
    29522
    N9U
    CHEMBL23743    		 4 C20 H27 N5 O6 InChI=1S/C20H27N5O6/c1-2-
    3-8-30-20(29)24-16(19(27)
    28)11-23-17(26)10-14-9-15
    (25-31-14)12-4-6-13(7-5-1
    2)18(21)22/h4-7,14,16H,2-
    3,8-11H2,1H3,(H3,21,22)(H
    ,23,26)(H,24,29)(H,27,28)
    /t14-,16+/m1/s1;
    SRRJCHGGTPFZSS-ZBFHGGJFSA-N    		 O=C(O)C(NC(=O)OCCCC)CNC(=O)CC1CC(=NO1)c1
    ccc(cc1)C(=N)N; [H]/N=C(\c1ccc(cc1)C2=NO
    [C@H](C2)CC(=O)NC[C@@H](C(=O)O)NC(=O)OCC
    CC)/N; CCCCOC(=O)N[CH](CNC(=O)C[CH]1CC(=
    NO1)c2ccc(cc2)C(N)=N)C(O)=O; CCCCOC(=O)N
    [C@@H](CNC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)C
    (N)=N)C(O)=O; CCCCOC(=O)NC(CNC(=O)CC1CC(
    =NO1)c2ccc(cc2)C(=N)N)C(=O)O    		 Roxifiban;
    N-(butoxycarbonyl)-3-{2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-L-alanine
    29523
    N9V    		 4 C26 H40 N7 O19 P3 S InChI=1S/C26H40N7O19P3S/c
    1-4-13(24(38)39)25(40)56-
    8-7-28-15(34)5-6-29-22(37
    )19(36)26(2,3)10-49-55(46
    ,47)52-54(44,45)48-9-14-1
    8(51-53(41,42)43)17(35)23
    (50-14)33-12-32-16-20(27)
    30-11-31-21(16)33/h5-6,11
    -14,17-19,23,35-36H,4,7-1
    0H2,1-3H3,(H,28,34)(H,29,
    37)(H,38,39)(H,44,45)(H,4
    6,47)(H2,27,30,31)(H2,41,
    42,43)/b6-5+/t13-,14+,17+
    ,18+,19-,23+/m0/s1;
    FBYIVOIRCUIQPJ-YWIQEZFGSA-N    		 CCC(C(=O)O)C(=O)SCCNC(=O)C=CNC(=O)C(C(C)
    (C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)O; CCC(C(O)=O)C(S
    CCNC([C@H]=CNC(C(O)C(COP(=O)(O)OP(=O)(O)
    OCC3C(C(O)C(n2cnc1c(N)ncnc12)O3)OP(O)(=O
    )O)(C)C)=O)=O)=O; CC[C@@H](C(=O)O)C(=O)S
    CCNC(=O)/C=C/NC(=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; CC[CH]
    (C(O)=O)C(=O)SCCNC(=O)C=CNC(=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)ncnc
    23; CC[C@@H](C(O)=O)C(=O)SCCNC(=O)/C=C/N
    C(=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    		 5'-O-[(S)-{[(S)-[(3R)-4-({(1E)-3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxoprop-1-en-1-yl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
    29524
    N9W
    CHEMBL2018302
    ZINC000051951670    		 2 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c1-22
    -11-10-19-17(13-22)16-4-2
    -3-5-18(16)23(19)12-14-6-
    8-15(9-7-14)20(24)21-25/h
    2-9,25H,10-13H2,1H3,(H,21
    ,24);
    GOVYBPLHWIEHEJ-UHFFFAOYSA-N    		 CN1CCc2c(c3ccccc3n2Cc4ccc(cc4)C(=O)NO)C1
    ; CN1CCc2n(Cc3ccc(cc3)C(=O)NO)c4ccccc4c2
    C1    		 4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide
    29525
    N9X    		 1 C22 H27 N3 O7 S InChI=1S/C22H27N3O7S/c1-1
    0-17(15(9-26)11(2)27)25-1
    8(22(31)32)19(10)33-14-7-
    16(23-8-14)20(28)24-13-5-
    3-12(4-6-13)21(29)30/h3-6
    ,9-11,14-17,19,23,27H,7-8
    H2,1-2H3,(H,24,28)(H,29,3
    0)(H,31,32)/t10-,11-,14+,
    15-,16-,17-,19-/m1/s1;
    AKERAHWFSYYFHP-OIROVCEBSA-N    		 C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](
    C)O)C(=O)O)S[C@H]2C[C@@H](NC2)C(=O)Nc3cc
    c(cc3)C(=O)O; C[CH](O)[CH](C=O)[CH]1N=C(
    [CH](S[CH]2CN[CH](C2)C(=O)Nc3ccc(cc3)C(O
    )=O)[CH]1C)C(O)=O; C[C@@H](O)[C@@H](C=O)
    [C@@H]1N=C([C@H](S[C@@H]2CN[C@H](C2)C(=O
    )Nc3ccc(cc3)C(O)=O)[C@@H]1C)C(O)=O; CC1C
    (C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)C(=O
    )Nc3ccc(cc3)C(=O)O    		 Ertapenem;
    (3~{R},4~{R},5~{S})-3-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxylic acid
    29526
    N9Y
    CHEMBL4466084    		 2 C20 H29 N5 O4 InChI=1S/C20H29N5O4/c26-1
    4-24(29)13-16(12-15-6-1-2
    -7-15)20(28)25-17(8-5-11-
    22-25)19(27)23-18-9-3-4-1
    0-21-18/h3-4,9-10,14-17,2
    2,29H,1-2,5-8,11-13H2,(H,
    21,23,27)/t16-,17+/m1/s1;
    IGYIJLMSSQSKHF-SJORKVTESA-N    		 ON(C[CH](CC1CCCC1)C(=O)N2NCCC[CH]2C(=O)N
    c3ccccn3)C=O; c1ccnc(c1)NC(=O)C2CCCNN2C(
    =O)C(CC3CCCC3)CN(C=O)O; c1ccnc(c1)NC(=O)
    [C@@H]2CCCNN2C(=O)[C@H](CC3CCCC3)CN(C=O)
    O; ON(C[C@@H](CC1CCCC1)C(=O)N2NCCC[C@H]2
    C(=O)Nc3ccccn3)C=O; C(N(C=O)O)C(CC1CCCC1
    )C(N2C(CCCN2)C(=O)Nc3ccccn3)=O    		 (3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide
    29527
    N9Z
    CHEMBL5179237    		 2 C17 H18 N8 InChI=1S/C17H18N8/c1-17(6
    -7-17)24-15-14-13(4-3-11(
    20-14)5-8-18)22-16(23-15)
    21-12-9-19-25(2)10-12/h3-
    4,9-10H,5-7H2,1-2H3,(H2,2
    1,22,23,24);
    JFENAOLGJWVSCK-UHFFFAOYSA-N    		 Cn1cc(Nc2nc(NC3(C)CC3)c4nc(CC#N)ccc4n2)c
    n1; CC1(CC1)Nc2c3c(ccc(n3)CC#N)nc(n2)Nc4
    cnn(c4)C    		 2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile
    29528
    NA
    DB14516    		 993 Na InChI=1S/Na/q+1;
    FKNQFGJONOIPTF-UHFFFAOYSA-N    		 [Na+] SODIUM ION
    29529
    NA0    		 4 C22 H29 N6 O17 P3 InChI=1S/C22H29N6O17P3/c1
    -10(29)11-3-2-4-27(5-11)2
    1-17(32)15(30)12(42-21)6-
    40-47(36,37)45-48(38,39)4
    1-7-13-16(31)18(44-46(33,
    34)35)22(43-13)28-9-26-14
    -19(23)24-8-25-20(14)28/h
    2-5,8-9,12-13,15-18,21-22
    ,30-32H,6-7H2,1H3,(H5-,23
    ,24,25,33,34,35,36,37,38,
    39)/t12-,13-,15+,16+,17+,
    18+,21+,22+/m0/s1;
    CWZSJEPJRFQEBR-SIEFPTHMSA-N    		 CC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-]
    )(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O
    )(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[C
    H]2O; CC(=O)c1ccc[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)n4cnc5
    c4ncnc5N)OP(=O)(O)O)O)O)O; CC(=O)c1ccc[n
    +](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)O
    CC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)
    O)O; CC(=O)c1ccc[n+](c1)[C@@H]2O[C@@H](C
    O[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)n
    cnc45)[C@@H](O)[C@H]2O    		 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE PHOSPHATE;
    [[(2S,3R,4R,5R)-5-(6-AMINOPURIN-9-YL)-3-HYDROXY-4-PHOSPHONOOXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL] [(2S,3S,4R,5R)-5-(3-ETHANOYLPYRIDIN-1-IUM-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL PHOSPHATE
    29530
    NA1    		 4 C9 H17 N O6 InChI=1S/C9H17NO6/c1-4(11
    )10-6-8(13)7(12)5(3-15-2)
    16-9(6)14/h5-9,12-14H,3H2
    ,1-2H3,(H,10,11)/t5-,6-,7
    -,8+,9?/m1/s1;
    KDTVUHXJRZVEIF-NBTWYFBKSA-N    		 CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@@H
    ]1O)COC)O)O; CC(=O)NC1C(C(C(OC1O)COC)O)O
    ; COC[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[C
    H]1O; COC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C
    @H](O)[C@@H]1O; O=C(NC1C(O)C(O)C(OC1O)CO
    C)C    		 2-acetamido-2-deoxy-6-O-methyl-alpha-D-allopyranose;
    METHYL N-ACETYL ALLOSAMINE;
    2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSE;
    2-acetamido-2-deoxy-6-O-methyl-alpha-D-allose;
    2-acetamido-2-deoxy-6-O-methyl-D-allose;
    2-acetamido-2-deoxy-6-O-methyl-allose
    29531
    NA2    		 0 H4 Na O2 InChI=1/Na.2H2O/h;2*1H2/q
    -1;;/rH4NaO2/c2-1-3/h2-3H
    2/q-1;
    NYWRVCJSTPGLAV-VUTWDPKAAD    		 [OH2-][Na+][OH2-] SODIUM ION, 2 WATER COORDINATED
    29532
    NA3
    CHEMBL67955
    ZINC000000009008    		 2 C10 H9 Br N2 O4 InChI=1S/C10H9BrN2O4/c11-
    7-1-6(3-12-4-7)10(17)13-8
    (5-14)2-9(15)16/h1,3-5,8H
    ,2H2,(H,13,17)(H,15,16)/t
    8-/m0/s1;
    FBMPVEGAIMRCBG-QMMMGPOBSA-N    		 c1c(cncc1Br)C(=O)NC(CC(=O)O)C=O; c1c(cnc
    c1Br)C(=O)N[C@@H](CC(=O)O)C=O; OC(=O)C[C
    H](NC(=O)c1cncc(Br)c1)C=O; OC(=O)C[C@H](
    NC(=O)c1cncc(Br)c1)C=O; O=C(c1cncc(Br)c1
    )NC(C=O)CC(=O)O    		 (3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTANOIC ACID
    29533
    NA4
    CHEMBL310554
    DB08251
    ZINC000000026888    		 4 C17 H14 N2 O6 InChI=1S/C17H14N2O6/c20-9
    -14(6-15(21)22)19-16(23)1
    3-5-12(7-18-8-13)10-1-3-1
    1(4-2-10)17(24)25/h1-5,7-
    9,14H,6H2,(H,19,23)(H,21,
    22)(H,24,25)/t14-/m0/s1;
    JNRAPROKLOUIRA-AWEZNQCLSA-N    		 O=C(O)CC(C=O)NC(=O)c2cncc(c1ccc(C(=O)O)c
    c1)c2; OC(=O)C[CH](NC(=O)c1cncc(c1)c2ccc
    (cc2)C(O)=O)C=O; c1cc(ccc1c2cc(cnc2)C(=O
    )NC(CC(=O)O)C=O)C(=O)O; OC(=O)C[C@H](NC(
    =O)c1cncc(c1)c2ccc(cc2)C(O)=O)C=O; c1cc(
    ccc1c2cc(cnc2)C(=O)N[C@@H](CC(=O)O)C=O)C
    (=O)O    		 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID
    29534
    NA5    		 0 H10 Na O5 InChI=1/Na.5H2O/h;5*1H2/q
    -4;;;;;/rH10NaO5/c2-1(3,4
    ,5)6/h2-6H2/q-4;
    ZIONRWJDYJRHOS-GWJQXBJQAN    		 [OH2-][Na+]([OH2-])([OH2-])([OH2-])[OH2-
    ]    		 SODIUM ION, 5 WATERS COORDINATED
    29535
    NA6    		 0 H12 Na O6 InChI=1/Na.6H2O/h;6*1H2/q
    -5;;;;;;/rH12NaO6/c2-1(3,
    4,5,6)7/h2-7H2/q-5;
    ZAHMTDNTTBKIQR-FHEHRGSWAM    		 [OH2-][Na+]([OH2-])([OH2-])([OH2-])([OH2
    -])[OH2-]    		 SODIUM ION, 6 WATERS COORDINATED
    29536
    NA7
    ZINC000058661303    		 13 C15 H24 N5 O16 P3 InChI=1S/C15H24N5O16P3/c1
    6-13-9-14(18-4-17-13)20(5
    -19-9)15-12(35-37(24,25)2
    6)11(23)8(34-15)3-33-39(2
    9,30)36-38(27,28)32-2-7-1
    0(22)6(21)1-31-7/h4-8,10-
    12,15,21-23H,1-3H2,(H,27,
    28)(H,29,30)(H2,16,17,18)
    (H2,24,25,26)/t6-,7+,8+,1
    0-,11+,12+,15+/m0/s1;
    XDDBFIXGEVGCEU-AOOZFPJJSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H
    ]4[C@H]([C@H](CO4)O)O)O)OP(=O)(O)O)N; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=
    O)O[P@](O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O
    )[C@@H](O)[C@H]3O[P](O)(O)=O; c1nc(c2c(n
    1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC
    C4C(C(CO4)O)O)O)OP(=O)(O)O)N; O=P(O)(OCC
    1OCC(O)C1O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc2
    3)N)C(OP(=O)(O)O)C4O; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O
    C[CH](O)[CH]4O)[CH](O)[CH]3O[P](O)(O)=O    		 [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
    29537
    NA8    		 0 C13 H14 N O2 InChI=1S/C13H13NO2/c14-12
    (13(15)16)8-9-5-6-10-3-1-
    2-4-11(10)7-9/h1-7,12H,8,
    14H2,(H,15,16)/p+1/t12-/m
    0/s1;
    JPZXHKDZASGCLU-LBPRGKRZSA-O    		 O=C(O)C([NH3+])Cc2ccc1c(cccc1)c2; [NH3+]
    [C@@H](Cc1ccc2ccccc2c1)C(O)=O; c1ccc2cc(
    ccc2c1)CC(C(=O)O)[NH3+]; c1ccc2cc(ccc2c1
    )C[C@@H](C(=O)O)[NH3+]; [NH3+][CH](Cc1cc
    c2ccccc2c1)C(O)=O    		 (1S)-1-CARBOXY-2-NAPHTHALEN-2-YLETHANAMINIUM
    29538
    NA9
    CHEMBL208262
    ZINC000016051758    		 1 C22 H34 N6 O4 InChI=1S/C22H34N6O4/c1-14
    (21(31)27-12-16-8-9-17(20
    (23)24)25-11-16)28(2)22(3
    2)18(26-13-19(29)30)10-15
    -6-4-3-5-7-15/h8-9,11,14-
    15,18,26H,3-7,10,12-13H2,
    1-2H3,(H3,23,24)(H,27,31)
    (H,29,30)/t14-,18+/m0/s1;
    XVBUQSSETBYPJB-KBXCAEBGSA-N    		 C[CH](N(C)C(=O)[CH](CC1CCCCC1)NCC(O)=O)C
    (=O)NCc2ccc(nc2)C(N)=N; [H]/N=C(\c1ccc(c
    n1)CNC(=O)[C@H](C)N(C)C(=O)[C@@H](CC2CCC
    CC2)NCC(=O)O)/N; C[C@H](N(C)C(=O)[C@@H](
    CC1CCCCC1)NCC(O)=O)C(=O)NCc2ccc(nc2)C(N)
    =N; [H]N=C(c1ccc(cn1)CNC(=O)C(C)N(C)C(=O
    )C(CC2CCCCC2)NCC(=O)O)N; O=C(O)CNC(C(=O)
    N(C)C(C(=O)NCc1cnc(C(=[N@H])N)cc1)C)CC2C
    CCCC2    		 N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L-ALANINAMIDE;
    2-((R)-1-(((S)-1-((6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLAMINO)-1-OXOPROPAN-2-YL)(METHYL)AMINO)-3-CYCLOHEXYL-1-OXOPROPAN-2- YLAMINO)ACETIC ACID
    29539
    NAA
    DB03109
    ZINC000005883957    		 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-/m1/s1;
    OVRNDRQMDRJTHS-UIAUGNHASA-N    		 CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@H]
    1O)CO)O)O; CC(=O)N[CH]1[CH](O)O[CH](CO)[
    CH](O)[CH]1O; 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    		 2-acetamido-2-deoxy-beta-D-allopyranose;
    N-acetyl-beta-D-allosamine;
    2-acetamido-2-deoxy-beta-D-allose;
    2-acetamido-2-deoxy-D-allose;
    2-acetamido-2-deoxy-allose;
    N-ACETYL-D-ALLOSAMINE
    29540
    NAB
    DB08252
    ZINC000004954387    		 2 C17 H12 N2 O3 InChI=1S/C17H12N2O3/c20-1
    6-10-9-15(11-5-1-2-6-12(1
    1)16)19-18-14-8-4-3-7-13(
    14)17(21)22/h1-10,20H,(H,
    21,22)/b19-18+;
    SXAUIPSOPPASFY-VHEBQXMUSA-N    		 OC(=O)c1ccccc1N=Nc2ccc(O)c3ccccc23; O=C(
    O)c3ccccc3/N=N/c2c1ccccc1c(O)cc2; c1ccc2
    c(c1)c(ccc2O)N=Nc3ccccc3C(=O)O; c1ccc2c(
    c1)c(ccc2O)/N=N/c3ccccc3C(=O)O    		 2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID
    29541
    NAC    		 0 C22 H28 N6 O14 P2 InChI=1/C22H28N6O14P2/c1-
    10(29)11-3-2-4-27(5-11)21
    -17(32)15(30)12(40-21)6-3
    8-43(34,35)42-44(36,37)39
    -7-13-16(31)18(33)22(41-1
    3)28-9-26-14-19(23)24-8-2
    5-20(14)28/h2-5,8-9,12-13
    ,15-18,21-22,30-33H,6-7H2
    ,1H3,(H3-,23,24,25,34,35,
    36,37)/t12-,13-,15-,16-,1
    7-,18-,21-,22-/m1/s1/f/h3
    6H,23H2;
    KPVQNXLUPNWQHM-XEBFETGLDF    		 CC(=O)c1ccc[n+](c1)C2C(C(C(O2)COP(=O)([O
    -])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)
    O)O)O)O; CC(=O)c1ccc[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)n4c
    nc5c4ncnc5N)O)O)O)O; CC(=O)c1ccc[n+](c1)
    [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; CC(=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(N)n
    cnc45)[C@@H](O)[C@H]2O    		 3-ACETYL PYRIDINE ADENINE DINUCLEOTIDE
    29542
    NAD
    CHEMBL1234613
    DB14128    		 6381 C21 H27 N7 O14 P2 InChI=1S/C21H27N7O14P2/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(32)14(30)11
    (41-21)6-39-44(36,37)42-4
    3(34,35)38-5-10-13(29)15(
    31)20(40-10)27-3-1-2-9(4-
    27)18(23)33/h1-4,7-8,10-1
    1,13-16,20-21,29-32H,5-6H
    2,(H5-,22,23,24,25,33,34,
    35,36,37)/t10-,11-,13-,14
    -,15-,16-,20-,21-/m1/s1;
    BAWFJGJZGIEFAR-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(N)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)n4cnc5c4ncnc5
    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(N)ncnc45)[C
    H](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)n4c
    nc5c4ncnc5N)O)O)O)O)C(=O)N    		 NICOTINAMIDE-ADENINE-DINUCLEOTIDE
    29543
    NAE
    DB02732    		 9 C24 H31 N7 O15 P2 InChI=1S/C24H31N7O15P2/c1
    -10(32)4-11-2-3-30(5-12(1
    1)21(26)37)23-18(35)16(33
    )13(44-23)6-42-47(38,39)4
    6-48(40,41)43-7-14-17(34)
    19(36)24(45-14)31-9-29-15
    -20(25)27-8-28-22(15)31/h
    2-3,5,8-9,13-14,16-19,23-
    24,33-36H,4,6-7H2,1H3,(H5
    -,25,26,27,28,37,38,39,40
    ,41)/t13-,14-,16-,17-,18-
    ,19-,23-,24-/m1/s1;
    SGHBFOOIAAJJMI-YDKVLQLQSA-N    		 CC(=O)Cc1cc[n+](cc1C(=O)N)C2C(C(C(O2)COP
    (=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4
    ncnc5N)O)O)O)O; CC(=O)Cc1cc[n+](cc1C(=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; CC(=
    O)Cc1cc[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; CC
    (=O)Cc1cc[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    		 NICOTINAMIDE ADENINE DINUCLEOTIDE ACETONE ADDUCT
    29544
    NAF
    DB03359
    ZINC000003873189    		 3 C11 H15 F3 N O2 InChI=1S/C11H15F3NO2/c1-1
    5(2,3)9-6-4-5-8(7-9)10(16
    ,17)11(12,13)14/h4-7,16-1
    7H,1-3H3/q+1;
    KGVDBJQLTHWAJF-UHFFFAOYSA-N    		 C[N+](C)(C)c1cccc(c1)C(C(F)(F)F)(O)O; C[
    N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F; FC(F
    )(F)C(O)(O)c1cc(ccc1)[N+](C)(C)C    		 M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYLBENZENE
    29545
    NAG
    CHEMBL447878
    ZINC000003983907    		 75 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-FMDGEEDCSA-N    		 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1
    O)CO)O)O; CC(=O)N[CH]1[CH](O)O[CH](CO)[C
    H](O)[CH]1O; 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    		 2-acetamido-2-deoxy-beta-D-glucopyranose;
    N-acetyl-beta-D-glucosamine;
    2-acetamido-2-deoxy-beta-D-glucose;
    2-acetamido-2-deoxy-D-glucose;
    2-acetamido-2-deoxy-glucose;
    N-ACETYL-D-GLUCOSAMINE
    29546
    NAH    		 0 C21 H27 N7 O14 P2 InChI=1/C21H27N7O14P2/c22
    -17-12-19(25-7-24-17)28(8
    -26-12)21-16(32)14(30)11(
    41-21)6-39-44(36,37)42-43
    (34,35)38-5-10-13(29)15(3
    1)20(40-10)27-3-1-2-9(4-2
    7)18(23)33/h1-4,7-8,10-11
    ,13-16,20-21,29-32H,5-6H2
    ,(H5-,22,23,24,25,33,34,3
    5,36,37)/t10-,11-,13-,14-
    ,15-,16-,20-,21-/m1/s1/f/
    h36H,22-23H2;
    BAWFJGJZGIEFAR-GLKVDMMMDQ    		 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(N)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)n4cnc5c4ncnc5
    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(N)ncnc45)[C
    H](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)n4c
    nc5c4ncnc5N)O)O)O)O)C(=O)N    		 NICOTINAMIDE-ADENINE-DINUCLEOTIDE
    29547
    NAI
    CHEMBL1234616
    DB00157
    ZINC000008215403    		 1227 C21 H29 N7 O14 P2 InChI=1S/C21H29N7O14P2/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(32)14(30)11
    (41-21)6-39-44(36,37)42-4
    3(34,35)38-5-10-13(29)15(
    31)20(40-10)27-3-1-2-9(4-
    27)18(23)33/h1,3-4,7-8,10
    -11,13-16,20-21,29-32H,2,
    5-6H2,(H2,23,33)(H,34,35)
    (H,36,37)(H2,22,24,25)/t1
    0-,11-,13-,14-,15-,16-,20
    -,21-/m1/s1;
    BOPGDPNILDQYTO-NNYOXOHSSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)
    O)O)O)O)N; NC(=O)C1=CN(C=CC1)[C@@H]2O[C@
    H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C
    @H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C
    @@H](O)[C@H]2O; c1nc(c2c(n1)n(cn2)[C@H]3
    [C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@
    @](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)
    N5C=CCC(=C5)C(=O)N)O)O)O)O)N; NC(=O)C1=C
    N(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=
    O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)n
    cnc45)[CH](O)[CH]2O    		 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
    NADH
    29548
    NAJ
    CHEMBL1234613
    DB14128    		 96 C21 H27 N7 O14 P2 InChI=1S/C21H27N7O14P2/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(32)14(30)11
    (41-21)6-39-44(36,37)42-4
    3(34,35)38-5-10-13(29)15(
    31)20(40-10)27-3-1-2-9(4-
    27)18(23)33/h1-4,7-8,10-1
    1,13-16,20-21,29-32H,5-6H
    2,(H5-,22,23,24,25,33,34,
    35,36,37)/t10-,11-,13-,14
    -,15-,16-,20-,21-/m1/s1;
    BAWFJGJZGIEFAR-NNYOXOHSSA-N    		 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP
    (=O)([O-])OCC3C(C(C(O3)n4cnc5c4nc[nH+]c5
    N)O)O)O)O)C(=O)N; c1cc(c[n+](c1)[C@H]2[C
    @@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)
    ([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4c
    nc5c4nc[nH+]c5N)O)O)O)O)C(=O)N; NC(=O)c1
    ccc[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(N)[nH+]cnc45)[C@@H](O)[C@H
    ]2O; 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(N)[nH+]cnc45)[CH](O)[
    CH]2O    		 NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM)
    29549
    NAK
    DB04212    		 4 C3 H5 N O2 InChI=1S/C3H5NO2/c1-2(4)3
    (5)6/h4H,1H3,(H,5,6);
    DUAWRLXHCUAWMK-UHFFFAOYSA-N    		 CC(=[NH2+])C(=O)[O-]; CC(=[NH2+])C([O-])
    =O; [O-]C(=O)\C(=[NH2+])C    		 AMINO-ACRYLATE;
    2-IMINIOPROPANOATE
    29550
    NAL
    CHEMBL1234619
    DB01766
    ZINC000000128256    		 2 C13 H13 N O2 InChI=1S/C13H13NO2/c14-12
    (13(15)16)8-9-5-6-10-3-1-
    2-4-11(10)7-9/h1-7,12H,8,
    14H2,(H,15,16)/t12-/m0/s1;
    JPZXHKDZASGCLU-LBPRGKRZSA-N    		 O=C(O)C(N)Cc2ccc1c(cccc1)c2; c1ccc2cc(cc
    c2c1)C[C@@H](C(=O)O)N; N[C@@H](Cc1ccc2cc
    ccc2c1)C(O)=O; c1ccc2cc(ccc2c1)CC(C(=O)O
    )N; N[CH](Cc1ccc2ccccc2c1)C(O)=O    		 BETA-(2-NAPHTHYL)-ALANINE
    29551
    NAM    		 0 C13 H14 N2 O InChI=1S/C13H14N2O/c14-12
    (13(15)16)8-10-6-3-5-9-4-
    1-2-7-11(9)10/h1-7,12H,8,
    14H2,(H2,15,16)/t12-/m0/s
    1;
    DGFMSNJYBBNHCX-LBPRGKRZSA-N    		 N[C@@H](Cc1cccc2ccccc12)C(N)=O; N[CH](Cc
    1cccc2ccccc12)C(N)=O; c1ccc2c(c1)cccc2CC
    (C(=O)N)N; c1ccc2c(c1)cccc2C[C@@H](C(=O)
    N)N; O=C(N)C(N)Cc2cccc1ccccc12    		 NAM NAPTHYLAMINOALANINE
    29552
    NAN    		 0 C11 H19 N O9 InChI=1/C11H19NO9/c1-4(14
    )12-7-5(15)2-11(20,10(18)
    19)21-9(7)8(17)6(16)3-13/
    h5-9,13,15-17,20H,2-3H2,1
    H3,(H,12,14)(H,18,19)/t5-
    ,6+,7+,8+,9+,11+/m0/s1/f/
    h12,18H;
    SQVRNKJHWKZAKO-LQVDXEQVDP    		 CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)
    [CH](O)CO)C(O)=O; CC(=O)NC1C(CC(OC1C(C(C
    O)O)O)(C(=O)O)O)O; CC(=O)N[C@@H]1[C@H](C
    [C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)
    O)O)O; O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)
    C)C(O)C1; CC(=O)N[C@@H]1[C@@H](O)C[C@@](
    O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O    		 5-N-ACETYL-ALPHA-D-NEURAMINIC ACID
    29553
    NAO    		 0 H2 Na O InChI=1/Na.H2O/h;1H2/rH2N
    aO/c1-2/h2H2;
    NASFKTWZWDYFER-YMMUHFJBAE    		 [OH2-][Na+] SODIUM ION, 1 WATER COORDINATED
    29554
    NAP
    CHEMBL295069
    DB03461    		 4388 C21 H28 N7 O17 P3 InChI=1S/C21H28N7O17P3/c2
    2-17-12-19(25-7-24-17)28(
    8-26-12)21-16(44-46(33,34
    )35)14(30)11(43-21)6-41-4
    8(38,39)45-47(36,37)40-5-
    10-13(29)15(31)20(42-10)2
    7-3-1-2-9(4-27)18(23)32/h
    1-4,7-8,10-11,13-16,20-21
    ,29-31H,5-6H2,(H7-,22,23,
    24,25,32,33,34,35,36,37,3
    8,39)/t10-,11-,13-,14-,15
    -,16-,20-,21-/m1/s1;
    XJLXINKUBYWONI-NNYOXOHSSA-N    		 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP
    (=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O
    )(O)O)O)O)O)C(=O)N; NC(=O)c1ccc[n+](c1)[
    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)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[P](O)(O)=O
    )[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H
    ]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)n4cnc5c4ncnc
    5N)OP(=O)(O)O)O)O)O)C(=O)N    		 NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
    2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
    29555
    NAQ
    DB04421    		 2 C26 H35 N7 O15 P2 InChI=1S/C26H35N7O15P2/c1
    -3-14(34)11(2)12-4-5-32(6
    -13(12)23(28)39)25-20(37)
    18(35)15(46-25)7-44-49(40
    ,41)48-50(42,43)45-8-16-1
    9(36)21(38)26(47-16)33-10
    -31-17-22(27)29-9-30-24(1
    7)33/h4-6,9-11,15-16,18-2
    1,25-26,35-38H,3,7-8H2,1-
    2H3,(H5-,27,28,29,30,39,4
    0,41,42,43)/t11-,15+,16+,
    18+,19+,20+,21+,25+,26+/m
    0/s1;
    BZJFKYRGSZWSLT-YLIVDTKOSA-N    		 CCC(=O)[C@@H](C)c1cc[n+](cc1C(=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; CCC(=O)[CH]
    (C)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; CC
    C(=O)C(C)c1cc[n+](cc1C(=O)N)C2C(C(C(O2)C
    OP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5
    c4ncnc5N)O)O)O)O; CCC(=O)[C@@H](C)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    		 NICOTINAMIDE ADENINE DINUCLEOTIDE 3-PENTANONE ADDUCT
    29556
    NAR
    CHEMBL9352
    DB03467
    ZINC000000156701    		 53 C15 H12 O5 InChI=1S/C15H12O5/c16-9-3
    -1-8(2-4-9)13-7-12(19)15-
    11(18)5-10(17)6-14(15)20-
    13/h1-6,13,16-18H,7H2/t13
    -/m0/s1;
    FTVWIRXFELQLPI-ZDUSSCGKSA-N    		 c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O; Oc1
    ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2; c1c
    c(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O; O
    =C2c3c(OC(c1ccc(O)cc1)C2)cc(O)cc3O; Oc1c
    cc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2    		 NARINGENIN
    29557
    NAS
    CHEMBL1234624
    DB08254
    ZINC000001554037    		 0 C10 H8 O3 S InChI=1S/C10H8O3S/c11-14(
    12,13)10-6-5-8-3-1-2-4-9(
    8)7-10/h1-7H,(H,11,12,13);
    KVBGVZZKJNLNJU-UHFFFAOYSA-N    		 c1ccc2cc(ccc2c1)S(=O)(=O)O; O=S(=O)(O)c2
    ccc1c(cccc1)c2; O[S](=O)(=O)c1ccc2ccccc2
    c1    		 2-NAPHTHALENESULFONIC ACID
    29558
    NAT
    CHEMBL254432
    DB04331
    ZINC000004425506    		 4 C14 H16 N2 O3 S InChI=1S/C14H16N2O3S/c1-3
    -19-13(18)11-8(2)15-14(20
    )16-12(11)9-5-4-6-10(17)7
    -9/h4-7,12,17H,3H2,1-2H3,
    (H2,15,16,20)/t12-/m0/s1;
    LOBCDGHHHHGHFA-LBPRGKRZSA-N    		 CCOC(=O)C1=C(C)NC(=S)N[CH]1c2cccc(O)c2;
    CCOC(=O)C1=C(NC(=S)N[C@H]1c2cccc(c2)O)C;
    CCOC(=O)C1=C(NC(=S)NC1c2cccc(c2)O)C; CC
    OC(=O)C1=C(C)NC(=S)N[C@H]1c2cccc(O)c2; S
    =C2NC(c1cc(O)ccc1)C(=C(N2)C)C(=O)OCC    		 ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDINE-5-CARBOXYLATE;
    MONASTROL
    29559
    NAU
    ZINC000033769327    		 1 C11 H21 N O9 InChI=1S/C11H21NO9/c1-5(1
    4)12-10(9(19)8(18)6(15)4-
    13)11(20,21)3-2-7(16)17/h
    6,8-10,13,15,18-21H,2-4H2
    ,1H3,(H,12,14)(H,16,17)/t
    6-,8-,9+,10+/m1/s1;
    LNLFFPBOMACCNX-PRQTWWFRSA-N    		 CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)C
    O)C(O)(O)CCC(O)=O; CC(=O)N[C@@H]([C@H]([
    C@@H]([C@@H](CO)O)O)O)C(CCC(=O)O)(O)O; C
    C(=O)N[CH]([CH](O)[CH](O)[CH](O)CO)C(O)(
    O)CCC(O)=O; O=C(NC(C(O)(O)CCC(=O)O)C(O)C
    (O)C(O)CO)C; CC(=O)NC(C(C(C(CO)O)O)O)C(C
    CC(=O)O)(O)O    		 4,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDONONANOIC ACID
    29560
    NAV
    ZINC000033769331    		 1 C11 H19 N O8 InChI=1S/C11H19NO8/c1-5(1
    4)12-9(6(15)2-3-8(17)18)1
    1(20)10(19)7(16)4-13/h7,9
    -11,13,16,19-20H,2-4H2,1H
    3,(H,12,14)(H,17,18)/t7-,
    9-,10-,11-/m1/s1;
    IZVFSUJQAOHESA-QCNRFFRDSA-N    		 CC(=O)NC(C(C(C(CO)O)O)O)C(=O)CCC(=O)O; C
    C(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO
    )C(=O)CCC(O)=O; CC(=O)N[C@@H]([C@H]([C@@
    H]([C@@H](CO)O)O)O)C(=O)CCC(=O)O; CC(=O)
    N[CH]([CH](O)[CH](O)[CH](O)CO)C(=O)CCC(O
    )=O; O=C(O)CCC(=O)C(NC(=O)C)C(O)C(O)C(O)
    CO    		 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-4-OXONONANOIC ACID
    29561
    NAW    		 0 H6 Na O3 InChI=1/Na.3H2O/h;3*1H2/q
    -2;;;/rH6NaO3/c2-1(3)4/h2
    -4H2/q-2;
    VZLNGZPHSOIKER-BJIWCTOXAB    		 [OH2-][Na+]([OH2-])[OH2-] SODIUM ION, 3 WATERS COORDINATED
    29562
    NAX
    ZINC000008219662    		 8 C21 H31 N7 O15 P2 InChI=1S/C21H31N7O15P2/c2
    2-17-12-19(25-6-24-17)28(
    7-26-12)21-16(33)14(31)10
    (42-21)5-40-45(37,38)43-4
    4(35,36)39-4-9-13(30)15(3
    2)20(41-9)27-3-8(18(23)34
    )1-2-11(27)29/h3,6-7,9-11
    ,13-16,20-21,29-33H,1-2,4
    -5H2,(H2,23,34)(H,35,36)(
    H,37,38)(H2,22,24,25)/t9-
    ,10-,11+,13-,14-,15-,16-,
    20-,21-/m1/s1;
    IDBZKGQRLBFUFQ-VPHRTNKSSA-N    		 NC(=O)C1=CN([CH](O)CC1)[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; NC(=
    O)C1=CN([C@@H](O)CC1)[C@@H]2O[C@H](CO[P@
    ](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H]
    (O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C
    @H]2O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(
    =O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=C(CCC5O)
    C(=O)N)O)O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H
    ]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[
    P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4
    )N5C=C(CC[C@@H]5O)C(=O)N)O)O)O)O)N    		 BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
    29563
    NAY
    ZINC000002043009    		 2 C11 H19 N O8 InChI=1S/C11H19NO8/c1-5(1
    4)12-6(2-3-7(15)11(19)20)
    9(17)10(18)8(16)4-13/h6,8
    -10,13,16-18H,2-4H2,1H3,(
    H,12,14)(H,19,20)/t6-,8-,
    9-,10-/m1/s1;
    HWTGNSKUIIUDOU-PEBGCTIMSA-N    		 CC(=O)N[C@H](CCC(=O)C(=O)O)[C@H]([C@@H](
    [C@@H](CO)O)O)O; CC(=O)N[C@H](CCC(=O)C(O
    )=O)[C@@H](O)[C@H](O)[C@H](O)CO; O=C(O)C
    (=O)CCC(NC(=O)C)C(O)C(O)C(O)CO; CC(=O)N[
    CH](CCC(=O)C(O)=O)[CH](O)[CH](O)[CH](O)C
    O; CC(=O)NC(CCC(=O)C(=O)O)C(C(C(CO)O)O)O    		 6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-2-OXONONANOIC ACID
    29564
    NAZ
    ZINC000033922568    		 0 C24 H25 N7 O3 InChI=1S/C24H25N7O3/c1-15
    -2-3-16-5-8-19(30-23(16)2
    7-15)29-22(34)11-13-25-12
    -10-20(32)26-14-18-7-4-17
    -6-9-21(33)31-24(17)28-18
    /h2-9,25H,10-14H2,1H3,(H,
    26,32)(H,28,31,33)(H,27,2
    9,30,34);
    BWINWCKASXYPFA-UHFFFAOYSA-N    		 Cc1ccc2ccc(nc2n1)NC(=O)CCNCCC(=O)NCc3ccc
    4c(n3)NC(=O)C=C4; Cc1ccc2ccc(NC(=O)CCNCC
    C(=O)NCc3ccc4C=CC(=O)Nc4n3)nc2n1; O=C(Nc
    1nc2nc(ccc2cc1)C)CCNCCC(=O)NCc4nc3c(C=CC
    (=O)N3)cc4    		 N~3~-{3-[(7-METHYL-1,8-NAPHTHYRIDIN-2-YL)AMINO]-3-OXOPROPYL}-N~1~-[(7-OXO-7,8-DIHYDRO-1,8-NAPHTHYRIDIN-2-YL)METHYL]-BET A-ALANINAMIDE;
    NAPHTYRIDINE-AZAQUINOLONE
    29565
    NB0
    ZINC000016527105    		 1 C20 H18 F N3 O2 InChI=1S/C20H18FN3O2/c21-
    16-6-2-4-8-18(16)23-9-11-
    24(12-10-23)20(26)15-13-1
    9(25)22-17-7-3-1-5-14(15)
    17/h1-8,13H,9-12H2,(H,22,
    25);
    ONQQLMKVMVPYKH-UHFFFAOYSA-N    		 Fc1ccccc1N2CCN(CC2)C(=O)C3=CC(=O)Nc4cccc
    c34; O=C(C1=CC(=O)Nc2ccccc21)N1CCN(CC1)c
    1ccccc1F; c1ccc2c(c1)C(=CC(=O)N2)C(=O)N3
    CCN(CC3)c4ccccc4F    		 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]quinolin-2(1H)-one
    29566
    NB1
    CHEMBL1213604
    DB08255
    ZINC000016052203    		 2 C10 H17 N O4 S InChI=1S/C10H17NO4S/c1-2-
    3-6-11-7-9(14)8(13)5(4-12
    )15-10(7)16-6/h5,7-10,12-
    14H,2-4H2,1H3/t5-,7-,8-,9
    -,10-/m1/s1;
    QWOPEBCGKASVQP-QXOHVQIXSA-N    		 CCCC1=NC2C(C(C(OC2S1)CO)O)O; CCCC1=N[C@@
    H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O;
    CCCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C
    O)O[C@@H]2S1; N1=C(SC2OC(C(O)C(O)C12)CO)
    CCC; CCCC1=N[CH]2[CH](O)[CH](O)[CH](CO)O
    [CH]2S1    		 (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL
    29567
    NB2    		 1 C33 H56 N6 O6 S InChI=1S/C33H56N6O6S/c1-3
    0(2,3)25(37-29(43)38-33(1
    3-10-9-11-14-33)19-46(44,
    45)31(4,5)6)28(42)39-18-2
    2-23(32(22,7)8)24(39)27(4
    1)36-21(17-34)16-20-12-15
    -35-26(20)40/h17,20-25,34
    H,9-16,18-19H2,1-8H3,(H,3
    5,40)(H,36,41)(H2,37,38,4
    3)/b34-17-/t20-,21-,22-,2
    3-,24-,25+/m0/s1;
    RXHKWDZUWDFTBO-TWNGUQAKSA-N    		 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3
    (CCCCC3)CS(=O)(=O)C(C)(C)C)C(=O)NC(CC4CC
    NC4=O)C=N)C; CC1(C)C2C(C(=O)NC(C=N)CC3CC
    NC3=O)N(CC21)C(=O)C(NC(=O)NC1(CS(=O)(=O)
    C(C)(C)C)CCCCC1)C(C)(C)C; CC(C)(C)[CH](N
    C(=O)NC1(CCCCC1)C[S](=O)(=O)C(C)(C)C)C(=
    O)N2C[CH]3[CH]([CH]2C(=O)N[CH](C[CH]4CCN
    C4=O)C=N)C3(C)C; [H]/N=C\[C@H](C[C@@H]1C
    CNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C
    )CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC4(CCCCC4
    )CS(=O)(=O)C(C)(C)C; CC(C)(C)[C@H](NC(=O
    )NC1(CCCCC1)C[S](=O)(=O)C(C)(C)C)C(=O)N2
    C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](C[C@@H]
    4CCNC4=O)C=N)C3(C)C    		 (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    29568
    NB3    		 1 C12 H15 N3 O InChI=1S/C12H15N3O/c1-3-1
    2(16)13-8-10-9-6-4-5-7-11
    (9)15(2)14-10/h4-7H,3,8H2
    ,1-2H3,(H,13,16);
    DEHXEHSVIKWPOQ-UHFFFAOYSA-N    		 CCC(=O)NCc1c2ccccc2n(n1)C; CCC(=O)NCc1nn
    (C)c2ccccc12    		 ~{N}-[(1-methylindazol-3-yl)methyl]propanamide;
    N-[(1-methylindazol-3-yl)methyl]prop-2-enamide (precursor)
    29569
    NB4    		 1 C22 H36 F N7 O4 InChI=1S/C22H36FN7O4/c1-1
    5-24-20(19(23)21(25-15)29
    -7-6-28-8-9-34-13-18(28)1
    2-29)26-27-22(32)17(11-30
    (33)14-31)10-16-4-2-3-5-1
    6/h16-18,31,33H,2-14H2,1H
    3,(H,27,32)(H,24,25,26)/t
    17-,18+/m1/s1;
    ZUQCOBLJLUYLKK-MSOLQXFVSA-N    		 Cc1nc(c(c(n1)N2CCN3CCOCC3C2)F)NNC(=O)C(C
    C4CCCC4)CN(CO)O; Cc1nc(NNC(=O)[CH](CC2CC
    CC2)CN(O)CO)c(F)c(n1)N3CCN4CCOC[CH]4C3;
    C(C1CCCC1)C(C(NNc2nc(C)nc(c2F)N4CCN3CCOC
    C3C4)=O)CN(CO)O; Cc1nc(c(c(n1)N2CCN3CCOC
    [C@@H]3C2)F)NNC(=O)[C@H](CC4CCCC4)CN(CO)
    O; Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)CO)c
    (F)c(n1)N3CCN4CCOC[C@@H]4C3    		 (2R)-2-(cyclopentylmethyl)-N'-{5-fluoro-6-[(9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-2-methylpyrimidin-4-yl}-3-[hydroxy(hydroxymethyl)amino]propanehydrazide
    29570
    NB5
    CHEMBL5270903    		 2 C26 H28 F N9 O InChI=1S/C26H28FN9O/c1-15
    -28-9-16(10-29-15)21-19(2
    7)6-20-22(33-21)23(37-25(
    2)4-5-25)34-24(32-20)31-1
    7-11-30-36(12-17)18-7-26(
    8-18)13-35(3)14-26/h6,9-1
    2,18H,4-5,7-8,13-14H2,1-3
    H3,(H,31,32,34);
    XGNWCJAZTBIOLY-UHFFFAOYSA-N    		 Cc1ncc(cn1)c2c(cc3c(n2)c(nc(n3)Nc4cnn(c4
    )C5CC6(C5)CN(C6)C)OC7(CC7)C)F; CN1CC2(CC
    (C2)n3cc(Nc4nc(OC5(C)CC5)c6nc(c(F)cc6n4)
    c7cnc(C)nc7)cn3)C1    		 7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
    29571
    NB6    		 1 C14 H13 Br N2 O InChI=1S/C14H13BrN2O/c1-1
    0-5-6-16-9-13(10)17-14(18
    )8-11-3-2-4-12(15)7-11/h2
    -7,9H,8H2,1H3,(H,17,18);
    ZTLMWKAKNVXEJW-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)Cc2cccc(c2)Br; Cc1ccncc1N
    C(=O)Cc2cccc(Br)c2; O=C(Nc1cnccc1C)Cc1cc
    cc(Br)c1    		 2-(3-bromophenyl)-N-(4-methylpyridin-3-yl)acetamide
    29572
    NB7
    CHEMBL4530847
    ZINC000009513173    		 1 C13 H11 F N2 O3 S InChI=1S/C13H11FN2O3S/c14
    -11-8-4-5-9-12(11)20(18,1
    9)16-15-13(17)10-6-2-1-3-
    7-10/h1-9,16H,(H,15,17);
    DNZDKRQQOYZLNO-UHFFFAOYSA-N    		 Fc1ccccc1[S](=O)(=O)NNC(=O)c2ccccc2; c1(
    ccccc1S(NNC(c2ccccc2)=O)(=O)=O)F; c1ccc(
    cc1)C(=O)NNS(=O)(=O)c2ccccc2F    		 N'-[(2-fluorophenyl)sulfonyl]benzohydrazide
    29573
    NB8
    ZINC000058650246    		 1 C14 H20 N7 O10 P InChI=1S/C14H20N7O10P/c15
    -5(1-7(22)20-26)14(25)31-
    32(27,28)29-2-6-9(23)10(2
    4)13(30-6)21-4-19-8-11(16
    )17-3-18-12(8)21/h3-6,9-1
    0,13,23-24,26H,1-2,15H2,(
    H,20,22)(H,27,28)(H2,16,1
    7,18)/t5-,6+,9+,10+,13+/m
    0/s1;
    LNQDDLRGTAFRLA-VWJPMABRSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(O)OC(=O)[C@H](CC(=O)N
    O)N)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)
    COP(=O)(O)OC(=O)C(CC(=O)NO)N)O)O)N; O=C(
    NO)CC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)C(O)C3O; N[CH](CC(=O)NO)C(=O)O[P](
    O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c
    (N)ncnc23; N[C@@H](CC(=O)NO)C(=O)O[P](O)
    (=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cn
    c3c(N)ncnc23    		 5'-O-[(R)-{[(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoyl]oxy}(hydroxy)phosphoryl]adenosine
    29574
    NB9
    CHEMBL108111    		 8 C24 H28 N4 O6 InChI=1S/C24H28N4O6/c25-2
    2(26)16-3-5-17(6-4-16)23(
    32)27-20(13-15-1-7-18(29)
    8-2-15)24(33)28-11-9-19(1
    0-12-28)34-14-21(30)31/h1
    -8,19-20,29H,9-14H2,(H3,2
    5,26)(H,27,32)(H,30,31)/t
    20-/m0/s1;
    FPKOGTAFKSLZLD-FQEVSTJZSA-N    		 [H]/N=C(\c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(c
    c2)O)C(=O)N3CCC(CC3)OCC(=O)O)/N; O=C(C(C
    c1ccc(O)cc1)NC(=O)c1ccc(cc1)C(=N)N)N1CCC
    (OCC(=O)O)CC1; NC(=N)c1ccc(cc1)C(=O)N[C@
    @H](Cc2ccc(O)cc2)C(=O)N3CCC(CC3)OCC(O)=O
    ; c1cc(ccc1CC(C(=O)N2CCC(CC2)OCC(=O)O)NC
    (=O)c3ccc(cc3)C(=N)N)O; NC(=N)c1ccc(cc1)
    C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N3CCC(CC3)O
    CC(O)=O    		 Lamifiban;
    ({1-[N-(4-carbamimidoylbenzoyl)-L-tyrosyl]piperidin-4-yl}oxy)acetic acid
    29575
    NBA
    ZINC000033769333    		 6 C10 H25 N3 O2 InChI=1S/C10H25N3O2/c1-11
    -5-2-6-12-7-3-8-13-9-4-10
    (14)15/h10-15H,2-9H2,1H3;
    PTLIEDFKZYQZEI-UHFFFAOYSA-N    		 CNCCCNCCCNCCC(O)O; OC(O)CCNCCCNCCCNC 3-[(3-{[3-(METHYLAMINO)PROPYL]AMINO}PROPYL)AMINO]PROPANE-1,1-DIOL
    29576
    NBB
    CHEMBL479880
    DB02055
    ZINC000001666831    		 18 C10 H15 N O2 S InChI=1S/C10H15NO2S/c1-2-
    3-9-11-14(12,13)10-7-5-4-
    6-8-10/h4-8,11H,2-3,9H2,1
    H3;
    IPRJXAGUEGOFGG-UHFFFAOYSA-N    		 CCCCNS(=O)(=O)c1ccccc1; CCCCN[S](=O)(=O)
    c1ccccc1; O=S(=O)(NCCCC)c1ccccc1    		 N-BUTYL-BENZENESULFONAMIDE
    29577
    NBC
    DB03245
    ZINC000195757740    		 1 C25 H41 N8 O19 P3 S InChI=1S/C25H41N8O19P3S/c
    1-25(2,20(37)23(38)28-6-5
    -15(34)27-7-9-56-16(35)4-
    3-8-33(39)40)11-49-55(46,
    47)52-54(44,45)48-10-14-1
    9(51-53(41,42)43)18(36)24
    (50-14)32-13-31-17-21(26)
    29-12-30-22(17)32/h12-14,
    18-20,24,36-37H,3-11H2,1-
    2H3,(H,27,34)(H,28,38)(H,
    44,45)(H,46,47)(H2,26,29,
    30)(H2,41,42,43)/t14-,18-
    ,19-,20+,24-/m1/s1;
    PXNIOQHGCSEKCC-CITAKDKDSA-N    		 CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]
    1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)
    OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C
    CC[N+](=O)[O-])O; CC(C)(CO[P@@](O)(=O)O[
    P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1
    O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C
    (=O)NCCC(=O)NCCSC(=O)CCC[N+]([O-])=O; CC
    (C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](
    [CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc2
    3)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+]([
    O-])=O; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C
    (C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O
    )NCCC(=O)NCCSC(=O)CCC[N+](=O)[O-])O; [O-
    ][N+](=O)CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(
    C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(n
    cnc12)N)C(O)C3OP(=O)(O)O    		 S-4-NITROBUTYRYL-COA
    29578
    NBD    		 4 C28 H33 N7 O14 P2 InChI=1S/C28H33N7O14P2/c2
    9-24(40)16-7-4-8-34(10-16
    )27-22(38)20(36)17(47-27)
    11-45-50(41,42)49-51(43,4
    4)46-12-18-21(37)23(39)28
    (48-18)35-14-33-19-25(31-
    13-32-26(19)35)30-9-15-5-
    2-1-3-6-15/h1-8,10,13-14,
    17-18,20-23,27-28,36-39H,
    9,11-12H2,(H4-,29,30,31,3
    2,40,41,42,43,44)/t17-,18
    -,20-,21-,22-,23-,27-,28-
    /m1/s1;
    PDNSIRRMIDXSBH-INGGVVRRSA-N    		 c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H
    ]([C@@H]([C@H](O4)CO[P@](=O)(O)O[P@](=O)
    ([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)[n+
    ]6cccc(c6)C(=O)N)O)O)O)O; c1ccc(cc1)CNc2
    c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)OP(=
    O)([O-])OCC5C(C(C(O5)[n+]6cccc(c6)C(=O)N
    )O)O)O)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(NCc6ccccc6
    )ncnc45)[C@@H](O)[C@H]2O; 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(NCc
    6ccccc6)ncnc45)[CH](O)[CH]2O    		 N6-BENZYL-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
    29579
    NBE
    CHEMBL98797
    ZINC000004097291    		 12 C6 H5 N O InChI=1S/C6H5NO/c8-7-6-4-
    2-1-3-5-6/h1-5H;
    NLRKCXQQSUWLCH-UHFFFAOYSA-N    		 O=Nc1ccccc1; c1ccc(cc1)N=O NITROSOBENZENE
    29580
    NBF
    CHEMBL1234635
    DB02841
    ZINC000169748477    		 3 C14 H16 B N O4 InChI=1S/C14H16BNO4/c1-2-
    20-12-8-7-10-5-3-4-6-11(1
    0)13(12)14(17)16-9-15(18)
    19/h3-8,18-19H,2,9H2,1H3,
    (H,16,17);
    VGXJNGVFESCMME-UHFFFAOYSA-N    		 CCOc1ccc2ccccc2c1C(=O)NCB(O)O; B(CNC(=O)
    c1c2ccccc2ccc1OCC)(O)O; O=C(c1c2c(ccc1OC
    C)cccc2)NCB(O)O    		 [(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID
    29581
    NBG
    CHEMBL335315
    DB02320    		 34 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-8-7(14)6(13)5(12)4(2-1
    0)15-8/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5-,6+,7
    -,8-/m1/s1;
    IBONACLSSOLHFU-JAJWTYFOSA-N    		 CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O
    1)CO)O)O)O; CC(=O)N[CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1O; CC(=O)N[C@@H]1O[C@H](CO)[
    C@@H](O)[C@H](O)[C@H]1O; O=C(NC1OC(C(O)C
    (O)C1O)CO)C; CC(=O)NC1C(C(C(C(O1)CO)O)O)
    O    		 N-acetyl-beta-D-glucopyranosylamine;
    1-N-ACETYL-BETA-D-GLUCOSAMINE;
    N-acetyl-beta-D-glucosylamine;
    N-acetyl-D-glucosylamine;
    N-acetyl-glucosylamine
    29582
    NBH
    CHEMBL3109325
    ZINC000095921228    		 2 C27 H32 N2 O3 S InChI=1S/C27H32N2O3S/c1-3
    -18-29(20-23-8-6-5-7-9-23
    )21-24-10-14-25(15-11-24)
    28-27(30)19-22-12-16-26(1
    7-13-22)33(31,32)4-2/h5-1
    7H,3-4,18-21H2,1-2H3,(H,2
    8,30);
    PWRYHBNVYOIZJC-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(cc1)CC(=O)Nc2ccc(cc2)CN(Cc
    3ccccc3)CCC)CC; CCCN(Cc1ccccc1)Cc2ccc(cc
    2)NC(=O)Cc3ccc(cc3)S(=O)(=O)CC; CCCN(Cc1
    ccccc1)Cc2ccc(NC(=O)Cc3ccc(cc3)[S](=O)(=
    O)CC)cc2    		 N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide
    29583
    NBI
    CHEMBL1615112
    ZINC000000121139    		 2 C13 H10 N2 O3 InChI=1S/C13H10N2O3/c16-1
    3(14-10-6-2-1-3-7-10)11-8
    -4-5-9-12(11)15(17)18/h1-
    9H,(H,14,16);
    RNFCQIOHQPIUOI-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)c2ccccc2[N+](=O)[O-]; [O
    -][N+](=O)c1ccccc1C(=O)Nc2ccccc2    		 2-nitro-N-phenylbenzamide
    29584
    NBJ
    CHEMBL4464519    		 1 C13 H10 F I N2 O3 S InChI=1S/C13H10FIN2O3S/c1
    4-11-6-1-2-7-12(11)21(19,
    20)17-16-13(18)9-4-3-5-10
    (15)8-9/h1-8,17H,(H,16,18
    );
    WRILZXKUOHKYFI-UHFFFAOYSA-N    		 c1ccc(c(c1)F)S(=O)(=O)NNC(=O)c2cccc(c2)I
    ; C(c1cc(I)ccc1)(NNS(c2c(cccc2)F)(=O)=O)
    =O; Fc1ccccc1[S](=O)(=O)NNC(=O)c2cccc(I)
    c2    		 N'-[(2-fluorophenyl)sulfonyl]-3-iodobenzohydrazide
    29585
    NBK
    CHEMBL5288931    		 2 C25 H28 F N9 O InChI=1S/C25H28FN9O/c1-15
    -27-11-16(12-28-15)21-19(
    26)10-20-22(32-21)23(36-2
    5(2)6-7-25)33-24(31-20)30
    -17-13-29-35(14-17)18-4-8
    -34(3)9-5-18/h10-14,18H,4
    -9H2,1-3H3,(H,30,31,33);
    SZURKEABSBIIMJ-UHFFFAOYSA-N    		 CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(c(F
    )cc5n3)c6cnc(C)nc6)cn2; Cc1ncc(cn1)c2c(c
    c3c(n2)c(nc(n3)Nc4cnn(c4)C5CCN(CC5)C)OC6
    (CC6)C)F    		 7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
    29586
    NBL
    DB03456
    ZINC000012503669    		 1 C19 H26 N4 O3 InChI=1S/C19H26N4O3/c1-14
    (2)10-17(18(24)21-16-8-9-
    23(11-16)13-20)22-19(25)2
    6-12-15-6-4-3-5-7-15/h3-7
    ,14,16-17H,8-12H2,1-2H3,(
    H,21,24)(H,22,25)/t16-,17
    +/m1/s1;
    IMTUSTXBVIALBC-SJORKVTESA-N    		 N#CN2CCC(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C
    )C2; CC(C)CC(C(=O)NC1CCN(C1)C#N)NC(=O)OC
    c2ccccc2; CC(C)C[C@@H](C(=O)N[C@@H]1CCN(
    C1)C#N)NC(=O)OCc2ccccc2; CC(C)C[C@H](NC(
    =O)OCc1ccccc1)C(=O)N[C@@H]2CCN(C2)C#N; C
    C(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH]2CC
    N(C2)C#N    		 N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-YL]-L-LEUCINAMIDE
    29587
    NBM
    CHEMBL418509
    ZINC000002097863    		 2 C17 H17 N5 O6 S InChI=1S/C17H17N5O6S/c23-
    5-11-13(24)14(25)17(28-11
    )21-8-20-12-15(21)18-7-19
    -16(12)29-6-9-1-3-10(4-2-
    9)22(26)27/h1-4,7-8,11,13
    -14,17,23-25H,5-6H2/t11-,
    13-,14-,17-/m1/s1;
    DYCJFJRCWPVDHY-LSCFUAHRSA-N    		 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(SCc4c
    cc(cc4)[N+]([O-])=O)ncnc23; c1cc(ccc1CSc
    2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)[N+](=
    O)[O-]; c1cc([N+](=O)[O-])ccc1CSc2ncnc3c
    2ncn3C4C(O)C(C(CO)O4)O; OC[C@H]1O[C@H]([
    C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(cc4)[N+]
    ([O-])=O)ncnc23; c1cc(ccc1CSc2c3c(ncn2)n
    (cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
    )[N+](=O)[O-]    		 6-{[(4-nitrophenyl)methyl]sulfanyl}-9-beta-D-ribofuranosyl-9H-purine
    29588
    NBN
    DB01826
    ZINC000053683318    		 3 C5 H9 N InChI=1S/C5H9N/c1-3-4-5-6
    -2/h3-5H2,1H3;
    FSBLVBBRXSCOKU-UHFFFAOYSA-N    		 CCCC[N+]#[C-]; isocyanide N-BUTYL ISOCYANIDE
    29589
    NBO
    CHEMBL1070
    DB00461
    ZINC000000020221    		 3 C15 H16 O2 InChI=1S/C15H16O2/c1-11(1
    6)3-4-12-5-6-14-10-15(17-
    2)8-7-13(14)9-12/h5-10H,3
    -4H2,1-2H3;
    BLXXJMDCKKHMKV-UHFFFAOYSA-N    		 O=C(C)CCc1ccc2c(c1)ccc(OC)c2; CC(=O)CCc1
    ccc2cc(ccc2c1)OC; COc1ccc2cc(CCC(C)=O)cc
    c2c1    		 nabumetone;
    4-(6-methoxynaphthalen-2-yl)butan-2-one
    29590
    NBP
    DB03962    		 1 C21 H27 Br N7 O17 P3 InChI=1S/C21H27BrN7O17P3/
    c22-21-27-11-16(23)25-7-2
    6-18(11)29(21)20-15(45-47
    (34,35)36)13(31)10(44-20)
    6-42-49(39,40)46-48(37,38
    )41-5-9-12(30)14(32)19(43
    -9)28-3-1-2-8(4-28)17(24)
    33/h1-4,7,9-10,12-15,19-2
    0,30-32H,5-6H2,(H7-,23,24
    ,25,26,33,34,35,36,37,38,
    39,40)/t9-,10-,12-,13-,14
    -,15-,19-,20-/m1/s1;
    MDKMTCCUJSRQGW-NAJQWHGHSA-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)n4c5c(c(ncn5)N)n
    c4Br)OP(=O)(O)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[P](O)(O)=O)[CH
    ]3O)n4c(Br)nc5c(N)ncnc45)[CH](O)[CH]2O;
    c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP
    (=O)(O)OCC3C(C(C(O3)n4c5c(c(ncn5)N)nc4Br
    )OP(=O)(O)O)O)O)O)C(=O)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[P](O)(O)=O)
    [C@@H]3O)n4c(Br)nc5c(N)ncnc45)[C@@H](O)[
    C@H]2O    		 NICOTINAMIDE 8-BROMO-ADENINE DINUCLEOTIDE PHOSPHATE
    29591
    NBQ
    DB02511
    ZINC000012502206    		 0 C23 H22 N2 O6 InChI=1S/C23H22N2O6/c24-1
    9(23(29)30)10-16-11-20(22
    (28)12-21(16)27)25-17(7-8
    -26)13-31-18-6-5-14-3-1-2
    -4-15(14)9-18/h1-9,11-12,
    19,25,27-28H,10,13,24H2,(
    H,29,30)/b17-7+/t19-/m0/s
    1;
    PZWMZAFFUAWVDN-CQXYXCHQSA-N    		 N[CH](Cc1cc(NC(COc2ccc3ccccc3c2)=CC=O)c(
    O)cc1O)C(O)=O; N[C@@H](Cc1cc(N\C(COc2ccc
    3ccccc3c2)=C\C=O)c(O)cc1O)C(O)=O; O=C(O)
    C(N)Cc3c(O)cc(O)c(N\C(=C\C=O)COc2cc1cccc
    c1cc2)c3; c1ccc2cc(ccc2c1)OCC(=CC=O)Nc3c
    c(c(cc3O)O)CC(C(=O)O)N; c1ccc2cc(ccc2c1)
    OC/C(=C\C=O)/Nc3cc(c(cc3O)O)C[C@@H](C(=O
    )O)N    		 2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METHYL]-3-OXOPROP-1-ENYL}AMINO)TYROSINE
    29592
    NBR
    CHEMBL4302556    		 1 C30 H36 N4 O2 InChI=1S/C30H36N4O2/c1-31
    (2)27-13-17-33(18-14-27)2
    3-25-5-9-29(10-6-25)35-21
    -22-36-30-11-7-26(8-12-30
    )24-34-19-15-28(16-20-34)
    32(3)4/h5-20H,21-24H2,1-4
    H3/q+2;
    SBSYTSUJNSFXCL-UHFFFAOYSA-N    		 CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc
    (cc4)N(C)C)cc3)cc2)cc1; CN(C)c1cc[n+](cc
    1)Cc2ccc(cc2)OCCOc3ccc(cc3)C[n+]4ccc(cc4
    )N(C)C    		 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethyl-pyridin-4-amine
    29593
    NBS
    CHEMBL1234640
    DB01893    		 1 C17 H21 N5 O10 P2 InChI=1S/C17H21N5O10P2/c2
    3-13-11(7-30-34(28,29)32-
    33(25,26)27)31-17(14(13)2
    4)22-9-21-12-15(19-8-20-1
    6(12)22)18-6-10-4-2-1-3-5
    -10/h1-5,8-9,11,13-14,17,
    23-24H,6-7H2,(H,28,29)(H,
    18,19,20)(H2,25,26,27)/t1
    1-,13-,14-,17-/m1/s1;
    MRHGMAGSDAQUFH-LSCFUAHRSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(O)=O)n2cnc3c(NCc4ccccc4)ncnc23; c1cc
    c(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C
    @@H]([C@H](O4)CO[P@@](=O)(O)OP(=O)(O)O)O
    )O; O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncn
    c12)NCc3ccccc3)C(O)C4O; O[C@H]1[C@@H](O)
    [C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O
    )n2cnc3c(NCc4ccccc4)ncnc23; c1ccc(cc1)CN
    c2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)OP
    (=O)(O)O)O)O    		 N6-BENZYL ADENOSINE-5'-DIPHOSPHATE
    29594
    NBT
    ZINC000002034490    		 4 C4 H9 N O2 InChI=1S/C4H9NO2/c1-3-4(2
    )5(6)7/h4H,3H2,1-2H3/t4-/
    m0/s1;
    SUGZATOHBPXTDV-BYPYZUCNSA-N    		 CCC(C)[N+](=O)[O-]; CC[C@H](C)[N+]([O-])
    =O; CC[C@H](C)[N+](=O)[O-]; [O-][N+](=O)
    C(C)CC; CC[CH](C)[N+]([O-])=O    		 (2S)-2-NITROBUTANE
    29595
    NBU
    CHEMBL134702
    ZINC000008214510    		 2 C4 H10 InChI=1S/C4H10/c1-3-4-2/h
    3-4H2,1-2H3;
    IJDNQMDRQITEOD-UHFFFAOYSA-N    		 CCCC N-BUTANE
    29596
    NBV
    CHEMBL1029
    DB00419
    ZINC000003794711    		 3 C10 H21 N O4 InChI=1S/C10H21NO4/c1-2-3
    -4-11-5-8(13)10(15)9(14)7
    (11)6-12/h7-10,12-15H,2-6
    H2,1H3/t7-,8+,9-,10-/m1/s
    1;
    UQRORFVVSGFNRO-UTINFBMNSA-N    		 CCCCN1CC(C(C(C1CO)O)O)O; CCCCN1C[CH](O)[
    CH](O)[CH](O)[CH]1CO; OCC1N(CCCC)CC(O)C(
    O)C1O; CCCC[N@@]1C[C@@H]([C@H]([C@@H]([C
    @H]1CO)O)O)O; CCCCN1C[C@H](O)[C@@H](O)[C
    @H](O)[C@H]1CO    		 (2R,3R,4R,5S)-1-BUTYL-2-(HYDROXYMETHYL)PIPERIDINE-3,4,5-TRIOL
    29597
    NBW
    CHEMBL5275280    		 4 C23 H30 N8 O2 InChI=1S/C23H30N8O2/c1-23
    (9-10-23)33-20-19-17(5-6-
    18(26-19)21(32)29(2)3)27-
    22(28-20)25-15-13-24-31(1
    4-15)16-7-11-30(4)12-8-16
    /h5-6,13-14,16H,7-12H2,1-
    4H3,(H,25,27,28);
    LBHMENCKRXLUJV-UHFFFAOYSA-N    		 CC1(CC1)Oc2c3c(ccc(n3)C(=O)N(C)C)nc(n2)N
    c4cnn(c4)C5CCN(CC5)C; CN1CCC(CC1)n2cc(Nc
    3nc(OC4(C)CC4)c5nc(ccc5n3)C(=O)N(C)C)cn2    		 ~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide
    29598
    NBX
    CHEMBL556336
    ZINC000038965470    		 1 C14 H19 N3 O7 InChI=1S/C14H19N3O7/c15-7
    -3-1-6(2-4-7)12(22)16-14(
    23)17-13-11(21)10(20)9(19
    )8(5-18)24-13/h1-4,8-11,1
    3,18-21H,5,15H2,(H2,16,17
    ,22,23)/t8-,9-,10+,11-,13
    -/m1/s1;
    PVSVRIIRRQSFIR-BZNQNGANSA-N    		 Nc1ccc(cc1)C(=O)NC(=O)N[C@@H]2O[C@H](CO)
    [C@@H](O)[C@H](O)[C@H]2O; c1cc(ccc1C(=O)
    NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O
    2)CO)O)O)O)N; c1cc(ccc1C(=O)NC(=O)NC2C(C
    (C(C(O2)CO)O)O)O)N; Nc1ccc(cc1)C(=O)NC(=
    O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O; O
    =C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(N)cc
    2    		 N-{[(4-aminophenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine;
    N-{[(4-aminophenyl)carbonyl]carbamoyl}-beta-D-glucosylamine;
    N-{[(4-aminophenyl)carbonyl]carbamoyl}-D-glucosylamine;
    N-{[(4-aminophenyl)carbonyl]carbamoyl}-glucosylamine
    29599
    NBY
    CHEMBL554821
    ZINC000038965469    		 2 C14 H17 N3 O9 InChI=1S/C14H17N3O9/c18-5
    -8-9(19)10(20)11(21)13(26
    -8)16-14(23)15-12(22)6-1-
    3-7(4-2-6)17(24)25/h1-4,8
    -11,13,18-21H,5H2,(H2,15,
    16,22,23)/t8-,9-,10+,11-,
    13-/m1/s1;
    TXVZHPDFTXBTMX-BZNQNGANSA-N    		 c1cc(ccc1C(=O)NC(=O)N[C@H]2[C@@H]([C@H](
    [C@@H]([C@H](O2)CO)O)O)O)[N+](=O)[O-]; O
    C[CH]1O[CH](NC(=O)NC(=O)c2ccc(cc2)[N+]([
    O-])=O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C
    @@H](NC(=O)NC(=O)c2ccc(cc2)[N+]([O-])=O)
    [C@H](O)[C@@H](O)[C@@H]1O; c1cc(ccc1C(=O
    )NC(=O)NC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O
    -]; O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc
    ([N+]([O-])=O)cc2    		 N-{[(4-nitrophenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine;
    N-{[(4-nitrophenyl)carbonyl]carbamoyl}-beta-D-glucosylamine;
    N-{[(4-nitrophenyl)carbonyl]carbamoyl}-D-glucosylamine;
    N-{[(4-nitrophenyl)carbonyl]carbamoyl}-glucosylamine
    29600
    NBZ
    CHEMBL15750
    ZINC000000896426    		 9 C6 H5 N O2 InChI=1S/C6H5NO2/c8-7(9)6
    -4-2-1-3-5-6/h1-5H;
    LQNUZADURLCDLV-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccccc1; c1ccc(cc1)[N+](=O)
    [O-]    		 NITROBENZENE
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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