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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    29801
    NHL
    CHEMBL435982
    DB08272
    ZINC000013491561    		 1 C16 H17 N O4 InChI=1S/C16H17NO4/c17-14
    (16(20)21)9-13(15(18)19)8
    -10-5-6-11-3-1-2-4-12(11)
    7-10/h1-7,13-14H,8-9,17H2
    ,(H,18,19)(H,20,21)/t13-,
    14+/m0/s1;
    YDWIUFASTTZKNI-UONOGXRCSA-N    		 O=C(O)C(N)CC(C(=O)O)Cc2ccc1c(cccc1)c2; N
    [CH](C[CH](Cc1ccc2ccccc2c1)C(O)=O)C(O)=O
    ; N[C@H](C[C@H](Cc1ccc2ccccc2c1)C(O)=O)C
    (O)=O; c1ccc2cc(ccc2c1)CC(CC(C(=O)O)N)C(
    =O)O; c1ccc2cc(ccc2c1)C[C@@H](C[C@H](C(=
    O)O)N)C(=O)O    		 (4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID;
    GAMMA-2-NAPHTHYLMETHYL-D-GLUTAMIC ACID
    29802
    NHM
    DB02271
    ZINC000169357136    		 3 C36 H64 N7 O17 P3 S InChI=1S/C36H64N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-25(44)21-64-19-18-
    38-27(45)16-17-39-34(48)3
    1(47)36(2,3)22-57-63(54,5
    5)60-62(52,53)56-20-26-30
    (59-61(49,50)51)29(46)35(
    58-26)43-24-42-28-32(37)4
    0-23-41-33(28)43/h23-24,2
    6,29-31,35,46-47H,4-22H2,
    1-3H3,(H,38,45)(H,39,48)(
    H,52,53)(H,54,55)(H2,37,4
    0,41)(H2,49,50,51)/t26-,2
    9-,30-,31-,35-/m1/s1;
    JKWHUJMJVNMKEF-SXKLBCNJSA-N    		 CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H
    ](C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C
    @@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)O; CCCCCCCCCCCCCC(=O)CSCC
    NC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)
    O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P]
    (O)(O)=O)n2cnc3c(N)ncnc23; O=C(CCCCCCCCC
    CCCC)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O
    )C3OP(=O)(O)O; CCCCCCCCCCCCCC(=O)CSCCNC(
    =O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)O
    CC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)
    O; CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[
    C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)
    OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)
    =O)n2cnc3c(N)ncnc23    		 S-(2-OXO)PENTADECYLCOA
    29803
    NHN
    ZINC000095606912    		 1 C42 H56 N6 O9 InChI=1S/C42H56N6O9/c1-4-
    12-32(38(51)40(53)43-25-3
    5(50)46-36(41(54)47(2)3)2
    8-14-7-5-8-15-28)44-39(52
    )33-24-31-26-48(33)42(55)
    37(29-16-9-6-10-17-29)45-
    34(49)20-19-27-13-11-18-3
    0(23-27)56-21-22-57-31/h5
    ,7-8,11,13-15,18,23,29,31
    -33,36-37H,4,6,9-10,12,16
    -17,19-22,24-26H2,1-3H3,(
    H,43,53)(H,44,52)(H,45,49
    )(H,46,50)/t31-,32+,33+,3
    6+,37+/m1/s1;
    RJPSYFVTRHPRGV-HVHRWFTHSA-N    		 CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccc
    cc1)C(=O)N(C)C)NC(=O)[C@@H]2CC3CN2C(=O)[
    C@@H](NC(=O)CCc4cccc(c4)OCCO3)C5CCCCC5;
    CCC[CH](NC(=O)[CH]1C[CH]2CN1C(=O)[CH](NC
    (=O)CCc3cccc(OCCO2)c3)C4CCCCC4)C(=O)C(=O
    )NCC(=O)N[CH](C(=O)N(C)C)c5ccccc5; CCCC(
    C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)
    NC(=O)C2CC3CN2C(=O)C(NC(=O)CCc4cccc(c4)O
    CCO3)C5CCCCC5; O=C(N(C)C)C(c1ccccc1)NC(=
    O)CNC(=O)C(=O)C(NC(=O)C2N3C(=O)C(NC(=O)C
    Cc4cccc(OCCOC(C2)C3)c4)C5CCCCC5)CCC; CCC
    [C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H
    ](NC(=O)CCc3cccc(OCCO2)c3)C4CCCCC4)C(=O)
    C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c5ccccc5
    29804
    NHO
    DB02349
    ZINC000098209226    		 1 C26 H35 N8 O18 P2 InChI=1S/C26H34N8O18P2/c2
    7-11(26(42)43)3-12(35)16(
    36)9-1-2-33(4-10(9)22(29)
    41)24-19(39)17(37)13(50-2
    4)5-48-53(44,45)52-54(46,
    47)49-6-14-18(38)20(40)25
    (51-14)34-8-32-15-21(28)3
    0-7-31-23(15)34/h1-2,4,7-
    8,11,13-14,16-20,24-25,36
    -40H,3,5-6,27H2,(H6-,28,2
    9,30,31,41,42,43,44,45,46
    ,47)/p+1/t11-,13+,14+,16-
    ,17+,18+,19+,20+,24+,25+/
    m0/s1;
    RSVNLFPFYXGAGU-GIBQRGJUSA-O    		 c1c[n+](cc(c1C(C(=O)CC(C(=O)O)N)O)C(=O)N
    )C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C
    (O3)n4cnc5c4ncnc5N)O)O)O)O; c1c[n+](cc(c
    1[C@@H](C(=O)C[C@@H](C(=O)O)N)O)C(=O)N)[
    C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O
    )O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H
    ](O3)n4cnc5c4ncnc5N)O)O)O)O; N[C@@H](CC(
    =O)[C@@H](O)c1cc[n+](cc1C(N)=O)[C@@H]2O[
    C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O
    [C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)
    [C@@H](O)[C@H]2O)C(O)=O; N[CH](CC(=O)[CH
    ](O)c1cc[n+](cc1C(N)=O)[CH]2O[CH](CO[P](
    O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH
    ]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)C(O)=
    O    		 NICOTINAMIDE-ADENINE-DINUCLEOTIDE-5-HYDROXY-4-OXONORVALINE
    29805
    NHP
    CHEMBL77785
    ZINC000002047144    		 1 C10 H16 N O3 P S InChI=1S/C10H16NO3PS/c11-
    9-5-1-2-6-10(9)16-8-4-3-7
    -15(12,13)14/h1-2,5-6H,3-
    4,7-8,11H2,(H2,12,13,14);
    POZPBCXLYRZUTO-UHFFFAOYSA-N    		 c1ccc(c(c1)N)SCCCCP(=O)(O)O; Nc1ccccc1SC
    CCC[P](O)(O)=O; O=P(O)(O)CCCCSc1ccccc1N    		 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID
    29806
    NHQ    		 4 C33 H62 N11 O17 P3 S InChI=1S/C33H62N11O17P3S/
    c1-33(2,28(48)31(49)40-14
    -7-23(45)39-15-16-65-18-2
    4(46)38-13-6-12-37-10-4-3
    -9-36-11-5-8-34)19-58-64(
    55,56)61-63(53,54)57-17-2
    2-27(60-62(50,51)52)26(47
    )32(59-22)44-21-43-25-29(
    35)41-20-42-30(25)44/h20-
    22,26-28,32,36-37,47-48H,
    3-19,34H2,1-2H3,(H,38,46)
    (H,39,45)(H,40,49)(H,53,5
    4)(H,55,56)(H2,35,41,42)(
    H2,50,51,52)/t22-,26-,27-
    ,28+,32-/m1/s1;
    BNNJEDLSMFSIRT-GMHMEAMDSA-N    		 O=C(NCCCNCCCCNCCCN)CSCCNC(=O)CCNC(=O)C(O
    )C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1
    c(ncnc12)N)C(O)C3OP(=O)(O)O; CC(C)(CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C
    H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)
    C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN; C
    C(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2c
    nc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)
    NCCSCC(=O)NCCCNCCCCNCCCN)O; CC(C)(CO[P@]
    (O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](
    O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[
    C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCC
    NCCCN; CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)
    OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n
    cnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NC
    CSCC(=O)NCCCNCCCCNCCCN)O    		 (3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-THIA-5,9,15,19,24-PENTAAZAHEPTACOS-1-YL [(2S,3R,4S,5S)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE;
    N1-ACETYLSPERMINE-S-COA
    29807
    NHR
    DB04264
    ZINC000003870535    		 2 C23 H22 N4 O8 InChI=1S/C23H22N4O8/c24-2
    3-26-16-6-1-11(10-15(16)2
    0(31)27-23)9-14(21(32)33)
    12-2-4-13(5-3-12)19(30)25
    -17(22(34)35)7-8-18(28)29
    /h1-6,10,14,17H,7-9H2,(H,
    25,30)(H,28,29)(H,32,33)(
    H,34,35)(H3,24,26,27,31)/
    t14-,17+/m1/s1;
    DAOQLLQRJAXMGY-PBHICJAKSA-N    		 Nc1nc(O)c2cc(C[CH](C(O)=O)c3ccc(cc3)C(=O
    )N[CH](CCC(O)=O)C(O)=O)ccc2n1; c1cc(ccc1
    [C@@H](Cc2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(
    =O)N[C@@H](CCC(=O)O)C(=O)O; c1cc(ccc1C(C
    c2ccc3c(c2)c(nc(n3)N)O)C(=O)O)C(=O)NC(CC
    C(=O)O)C(=O)O; O=C(O)C(NC(=O)c1ccc(cc1)C
    (C(=O)O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O;
    Nc1nc(O)c2cc(C[C@@H](C(O)=O)c3ccc(cc3)C(
    =O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1    		 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID;
    (10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID
    29808
    NHS
    DB02540
    ZINC000003870536    		 2 C23 H22 N4 O8 InChI=1S/C23H22N4O8/c24-2
    3-26-16-6-1-11(10-15(16)2
    0(31)27-23)9-14(21(32)33)
    12-2-4-13(5-3-12)19(30)25
    -17(22(34)35)7-8-18(28)29
    /h1-6,10,14,17H,7-9H2,(H,
    25,30)(H,28,29)(H,32,33)(
    H,34,35)(H3,24,26,27,31)/
    t14-,17-/m0/s1;
    DAOQLLQRJAXMGY-YOEHRIQHSA-N    		 NC1=Nc2ccc(C[C@H](C(O)=O)c3ccc(cc3)C(=O)
    N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1; O=C(
    O)C(NC(=O)c1ccc(cc1)C(C(=O)O)Cc3ccc2N=C(
    NC(=O)c2c3)N)CCC(=O)O; c1cc(ccc1C(Cc2ccc
    3c(c2)C(=O)NC(=N3)N)C(=O)O)C(=O)NC(CCC(=
    O)O)C(=O)O; NC1=Nc2ccc(C[CH](C(O)=O)c3cc
    c(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O
    )N1; c1cc(ccc1[C@H](Cc2ccc3c(c2)C(=O)NC(
    =N3)N)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)
    O    		 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID
    29809
    NHT
    CHEMBL1213603
    ZINC000016052637    		 9 C9 H16 N2 O4 S InChI=1S/C9H16N2O4S/c1-2-
    10-9-11-5-7(14)6(13)4(3-1
    2)15-8(5)16-9/h4-8,12-14H
    ,2-3H2,1H3,(H,10,11)/t4-,
    5-,6-,7-,8-/m1/s1;
    PPAIMZHKIXDJRN-FMDGEEDCSA-N    		 CCNC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2
    S1; CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C
    @@H]2S1)CO)O)O; N1=C(SC2OC(C(O)C(O)C12)C
    O)NCC; CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C
    @@H](CO)O[C@@H]2S1; CCNC1=NC2C(C(C(OC2S1
    )CO)O)O    		 (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL
    29810
    NHU
    CHEMBL2170596
    ZINC000089469954    		 1 C18 H16 N6 O2 InChI=1S/C18H16N6O2/c19-1
    6(25)11-5-7-12(8-6-11)22-
    18-21-10-9-15(24-18)23-14
    -4-2-1-3-13(14)17(20)26/h
    1-10H,(H2,19,25)(H2,20,26
    )(H2,21,22,23,24);
    DYZNHQCKJOEZRJ-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3ccc(cc3)
    C(=O)N; NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N
    )=O)n2)cc1; O=C(N)c1ccccc1Nc2nc(ncc2)Nc3
    ccc(C(=O)N)cc3    		 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide
    29811
    NHV
    ZINC000103551008    		 2 C15 H20 N3 O4 InChI=1S/C15H19N3O4/c19-8
    -11-12(20)13(21)14(22)15-
    17-10(7-18(11)15)6-16-9-4
    -2-1-3-5-9/h1-5,7,11-14,1
    6,19-22H,6,8H2/p+1/t11-,1
    2-,13+,14+/m1/s1;
    ADKWVGPRAQKVKB-MQYQWHSLSA-O    		 c1ccc(cc1)NCc2c[n+]3c([nH]2)C(C(C(C3CO)O
    )O)O; OCC2[n+]1cc(nc1C(O)C(O)C2O)CNc3ccc
    cc3; c1ccc(cc1)NCc2c[n+]3c([nH]2)[C@H]([
    C@H]([C@@H]([C@H]3CO)O)O)O; OC[CH]1[CH](
    O)[CH](O)[CH](O)c2[nH]c(CNc3ccccc3)c[n+]
    12; OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2
    [nH]c(CNc3ccccc3)c[n+]12    		 (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
    29812
    NHW    		 62 C36 H64 N7 O17 P3 S InChI=1S/C36H64N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-25(44)21-64-19-18-
    38-27(45)16-17-39-34(48)3
    1(47)36(2,3)22-57-63(54,5
    5)60-62(52,53)56-20-26-30
    (59-61(49,50)51)29(46)35(
    58-26)43-24-42-28-32(37)4
    0-23-41-33(28)43/h23-24,2
    6,29-31,35,46-47H,4-22H2,
    1-3H3,(H,38,45)(H,39,48)(
    H,52,53)(H,54,55)(H2,37,4
    0,41)(H2,49,50,51)/p-4/t2
    6-,29-,30-,31+,35-/m1/s1;
    JKWHUJMJVNMKEF-UOCZADIYSA-J    		 CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[CH]
    (O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1
    O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N
    )ncnc23; O=C(CCCCCCCCCCCCC)CSCCNC(=O)CCN
    C(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3O
    C(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O; CCC
    CCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O
    )C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O
    [C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3
    c(N)ncnc23; CCCCCCCCCCCCCC(=O)CSCCNC(=O)
    CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1
    C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O;
    CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@
    H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C
    @H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(
    =O)(O)O)O    		 2-oxopentadecyl-CoA
    29813
    NHX
    CHEMBL1234732
    ZINC000003786507    		 3 C24 H32 N4 O5 InChI=1S/C24H32N4O5/c1-14
    (2)10-19(13-21(29)28-33)2
    3(31)27-20(24(32)26-15(3)
    22(25)30)12-16-8-9-17-6-4
    -5-7-18(17)11-16/h4-9,11,
    14-15,19-20,33H,10,12-13H
    2,1-3H3,(H2,25,30)(H,26,3
    2)(H,27,31)(H,28,29)/t15-
    ,19+,20-/m0/s1;
    CRCPLBFLOSEABN-BEVDRBHNSA-N    		 CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccc
    2ccccc2c1)C(=O)N[C@@H](C)C(N)=O; C[C@@H]
    (C(=O)N)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=
    O)[C@H](CC(C)C)CC(=O)NO; CC(C)C[CH](CC(=
    O)NO)C(=O)N[CH](Cc1ccc2ccccc2c1)C(=O)N[C
    H](C)C(N)=O; CC(C)CC(CC(=O)NO)C(=O)NC(Cc
    1ccc2ccccc2c1)C(=O)NC(C)C(=O)N    		 N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-naphthalen-2-yl-L-alanyl-L-alaninamide
    29814
    NHY
    CHEMBL467
    DB01005
    ZINC000008034120    		 3 C H4 N2 O2 InChI=1S/CH4N2O2/c2-1(4)3
    -5/h5H,(H3,2,3,4);
    VSNHCAURESNICA-UHFFFAOYSA-N    		 NC(=O)NO; C(=O)(N)NO; O=C(N)NO N-HYDROXYUREA;
    1-HYDROXYUREA
    29815
    NI
    DB14204    		 417 Ni InChI=1S/Ni/q+2;
    VEQPNABPJHWNSG-UHFFFAOYSA-N    		 [Ni++]; [Ni+2] NICKEL (II) ION
    29816
    NI0
    CHEMBL2180945
    ZINC000095577125    		 1 C22 H32 N4 O4 S InChI=1S/C22H32N4O4S/c1-5
    -14-30-20-9-8-16(31(28,29
    )26-12-10-25(4)11-13-26)1
    5-18(20)21-23-19(7-3)17(6
    -2)22(27)24-21/h8-9,15H,5
    -7,10-14H2,1-4H3,(H,23,24
    ,27);
    FJJLJIBQQGUEHI-UHFFFAOYSA-N    		 CCCOc1ccc(cc1C2=NC(=C(C(=O)N2)CC)CC)S(=O
    )(=O)N3CCN(CC3)C; CCCOc1ccc(cc1C2=NC(=C(
    CC)C(=O)N2)CC)[S](=O)(=O)N3CCN(C)CC3; O=
    S(=O)(c2cc(C1=NC(=C(C(=O)N1)CC)CC)c(OCCC
    )cc2)N3CCN(C)CC3    		 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
    29817
    NI1    		 0 H2 Ni O InChI=1/Ni.H2O/h;1H2/q+2;
    /rH2NiO/c1-2/h2H2/q+2;
    FUFKFNZOGMJPAL-AKTWZOJAAY    		 O|[Ni++]; [OH2][Ni+2] NICKEL ION, 1 WATER COORDINATED
    29818
    NI2    		 0 H4 Ni O2 InChI=1/Ni.2H2O/h;2*1H2/q
    +2;;/rH4NiO2/c2-1-3/h2-3H
    2/q+2;
    BFDHFSHZJLFAMC-BPNRZEDBAW    		 [OH2][Ni+2][OH2]; O|[Ni++]|O NICKEL (II) ION, 2 WATERS COORDINATED
    29819
    NI3    		 0 H6 Ni O3 InChI=1/Ni.3H2O/h;3*1H2/q
    +2;;;/rH6NiO3/c2-1(3)4/h2
    -4H2/q+2;
    JDFRWOBXOBOEIV-QIHNJXRTAB    		 [OH2][Ni+2]([OH2])[OH2]; O|[Ni++](|O)|O NICKEL (II) ION, 3 WATERS COORDINATED
    29820
    NI4    		 0 C22 H23 N3 O2 InChI=1S/C22H23N3O2/c1-24
    (14-15-26)19-11-8-18(9-12
    -19)16-20-22(27)25(2)21(2
    3-20)13-10-17-6-4-3-5-7-1
    7/h3-13,16,26H,14-15H2,1-
    2H3/b13-10+,20-16-;
    ZFOXSTQDZTYDAX-GHAMAFACSA-N    		 CN1C(=NC(=Cc2ccc(cc2)N(C)CCO)C1=O)C=Cc3c
    cccc3; CN(CCO)c1ccc(cc1)\C=C2/N=C(/C=C/c
    3ccccc3)N(C)C2=O; CN1C(=N/C(=C\c2ccc(cc2
    )N(C)CCO)/C1=O)/C=C/c3ccccc3; CN(CCO)c1c
    cc(cc1)C=C2N=C(C=Cc3ccccc3)N(C)C2=O    		 (5~{Z})-5-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylidene]-3-methyl-2-[(~{E})-2-phenylethenyl]imidazol-4-one
    29821
    NI5
    CHEMBL2180955
    ZINC000095575674    		 1 C21 H28 N4 O4 S InChI=1S/C21H28N4O4S/c1-3
    -13-29-19-8-7-15(30(27,28
    )25-11-9-24(2)10-12-25)14
    -17(19)20-22-18-6-4-5-16(
    18)21(26)23-20/h7-8,14H,3
    -6,9-13H2,1-2H3,(H,22,23,
    26);
    GVJMOYXLONOQAI-UHFFFAOYSA-N    		 CCCOc1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)S(=O)
    (=O)N4CCN(CC4)C; O=S(=O)(c3cc(C1=NC2=C(C
    (=O)N1)CCC2)c(OCCC)cc3)N4CCN(C)CC4; CCCO
    c1ccc(cc1C2=NC3=C(CCC3)C(=O)N2)[S](=O)(=
    O)N4CCN(C)CC4    		 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
    29822
    NI6    		 1 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(21-2
    5-11-6-4-7-12-25)23-38-28
    (22-26-13-8-5-9-14-26)29(
    35)33-18-10-15-24-16-19-3
    2-20-17-24/h4-9,11-14,16-
    17,19-20,27-28H,10,15,18,
    21-23H2,1-3H3,(H,33,35)(H
    ,34,36)/t27-,28+/m0/s1;
    HIUHMRVLQNHDQV-WUFINQPMSA-N    		 CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C
    (=O)NCCCc2ccncc2)Cc3ccccc3; CC(C)(C)OC(=
    O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(
    =O)NCCCc3ccncc3; CC(C)(C)OC(=O)NC(Cc1ccc
    cc1)CSC(Cc1ccccc1)C(=O)NCCCc1ccncc1; CC(
    C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)N
    CCCc2ccncc2)Cc3ccccc3; CC(C)(C)OC(=O)NC(
    Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3ccncc
    3    		 tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    29823
    NI7
    ZINC000095920721    		 4 C20 H21 N3 O4 InChI=1S/C20H21N3O4/c24-1
    5-5-1-3-13(7-15)11-22-17-
    9-21-10-18(17)23(20(27)19
    (22)26)12-14-4-2-6-16(25)
    8-14/h1-8,17-18,21,24-25H
    ,9-12H2/t17-,18-/m0/s1;
    APIFWVNKKSBMAV-ROUUACIJSA-N    		 c1cc(cc(c1)O)CN2[C@H]3CNC[C@@H]3N(C(=O)C
    2=O)Cc4cccc(c4)O; Oc1cccc(CN2[CH]3CNC[CH
    ]3N(Cc4cccc(O)c4)C(=O)C2=O)c1; O=C1C(=O)
    N(C3CNCC3N1Cc2cccc(O)c2)Cc4cccc(O)c4; c1
    cc(cc(c1)O)CN2C3CNCC3N(C(=O)C2=O)Cc4cccc
    (c4)O; Oc1cccc(CN2[C@H]3CNC[C@@H]3N(Cc4c
    ccc(O)c4)C(=O)C2=O)c1    		 (4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
    29824
    NI8
    ZINC000098209227    		 2 C22 H25 N3 O4 InChI=1S/C22H25N3O4/c26-1
    3-17-5-1-3-15(7-17)11-24-
    19-9-23-10-20(19)25(22(29
    )21(24)28)12-16-4-2-6-18(
    8-16)14-27/h1-8,19-20,23,
    26-27H,9-14H2/t19-,20-/m0
    /s1;
    BNGHHYKOKSEZPO-PMACEKPBSA-N    		 c1cc(cc(c1)CO)CN2C3CNCC3N(C(=O)C2=O)Cc4c
    ccc(c4)CO; c1cc(cc(c1)CO)CN2[C@H]3CNC[C@
    @H]3N(C(=O)C2=O)Cc4cccc(c4)CO; OCc1cccc(
    CN2[C@H]3CNC[C@@H]3N(Cc4cccc(CO)c4)C(=O)
    C2=O)c1; OCc1cccc(CN2[CH]3CNC[CH]3N(Cc4c
    ccc(CO)c4)C(=O)C2=O)c1; O=C1C(=O)N(C3CNC
    C3N1Cc2cccc(c2)CO)Cc4cccc(c4)CO    		 (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
    29825
    NI9
    ZINC000013643058    		 11 C7 H11 F N O7 P2 InChI=1S/C7H10FNO7P2/c8-6
    -2-1-3-9(4-6)5-7(10,17(11
    ,12)13)18(14,15)16/h1-4,1
    0H,5H2,(H3-,11,12,13,14,1
    5,16)/p+1;
    LSEAIOLITUIQJU-UHFFFAOYSA-O    		 c1cc(c[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O)
    F; OC(C[n+]1cccc(F)c1)([P](O)(O)=O)[P](O
    )(O)=O; Fc1ccc[n+](c1)CC(O)(P(=O)(O)O)P(
    =O)(O)O    		 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM
    29826
    NIA
    CHEMBL538118
    ZINC000013514749    		 2 C8 H13 N4 O9 P InChI=1S/C8H13N4O9P/c9-6-
    7(12(15)16)10-2-11(6)8-5(
    14)4(13)3(21-8)1-20-22(17
    ,18)19/h2-5,8,13-14H,1,9H
    2,(H2,17,18,19)/t3-,4-,5-
    ,8-/m1/s1;
    YVRCVGZPIYHJLU-AFCXAGJDSA-N    		 Nc1n(cnc1[N+]([O-])=O)[C@@H]2O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]2O; c1nc(c(n1C2C
    (C(C(O2)COP(=O)(O)O)O)O)N)[N+](=O)[O-];
    c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO
    P(=O)(O)O)O)O)N)[N+](=O)[O-]; Nc1n(cnc1[
    N+]([O-])=O)[CH]2O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]2O; [O-][N+](=O)c1ncn(c1N)C2OC(C
    (O)C2O)COP(=O)(O)O    		 ((2R,3S,4R,5R)-5-(5-AMINO-4-NITRO-1H-IMIDAZOL-1-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE;
    4-NITRO-5-AMINOIMIDAZOLE RIBONUCLEOTIDE;
    NITRO AIR
    29827
    NIB    		 1 C22 H29 Cl2 N3 O3 InChI=1S/C22H29Cl2N3O3/c2
    3-15-19(28)27-9-5-21(6-10
    -27)13-18(14-21)25-20(29)
    22(7-11-30-12-8-22)26-17-
    3-1-16(24)2-4-17/h1-4,18,
    26H,5-15H2,(H,25,29);
    RTEWATSQXQLGJD-UHFFFAOYSA-N    		 ClCC(=O)N1CCC2(CC1)CC(C2)NC(=O)C3(CCOCC3
    )Nc4ccc(Cl)cc4; c1cc(ccc1NC2(CCOCC2)C(=O
    )NC3CC4(C3)CCN(CC4)C(=O)CCl)Cl    		 N-[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide
    29828
    NIC
    ZINC000002047023    		 1 C5 H7 N O7 InChI=1S/C5H7NO7/c7-3(8)1
    -2(6(12)13)4(9)5(10)11/h2
    ,4,9H,1H2,(H,7,8)(H,10,11
    )/t2-,4+/m0/s1;
    ZTJSGPUFCRRTOT-ZAFYKAAXSA-N    		 C(C(C(C(=O)O)O)[N+](=O)[O-])C(=O)O; O[CH
    ]([CH](CC(O)=O)[N+]([O-])=O)C(O)=O; O=C(
    O)C(O)C([N+]([O-])=O)CC(=O)O; O[C@H]([C@
    H](CC(O)=O)[N+]([O-])=O)C(O)=O; C([C@@H]
    ([C@H](C(=O)O)O)[N+](=O)[O-])C(=O)O    		 NITROISOCITRIC ACID
    29829
    NID
    DB04479
    ZINC000003871028    		 2 C9 H5 N O3 InChI=1S/C9H5NO3/c11-9-5-
    4-6-7(9)2-1-3-8(6)10(12)1
    3/h1-5H;
    UUNZJPCKMDLQPO-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc2C(=O)C=Cc12; c1cc2c(c
    (c1)[N+](=O)[O-])C=CC2=O; [O-][N+](=O)c1
    cccc2c1C=CC2=O    		 4-NITRO-INDEN-1-ONE
    29830
    NIE
    CHEMBL15625
    ZINC000008637290    		 6 C2 H5 N O2 InChI=1S/C2H5NO2/c1-2-3(4
    )5/h2H2,1H3;
    MCSAJNNLRCFZED-UHFFFAOYSA-N    		 CC[N+]([O-])=O; [O-][N+](=O)CC; CC[N+](=
    O)[O-]    		 nitroethane
    29831
    NIF
    CHEMBL1234739
    ZINC000000213538    		 2 C11 H15 N5 O S InChI=1S/C11H15N5OS/c1-2-
    9-14-16-10(17)7-8(13-11(1
    6)18-9)15-5-3-12-4-6-15/h
    7,12H,2-6H2,1H3;
    WUYNDJNASMITGA-UHFFFAOYSA-N    		 CCC1=NN2C(=O)C=C(N=C2S1)N3CCNCC3; O=C1C=
    C(N=C2SC(=NN12)CC)N3CCNCC3    		 2-ethyl-7-piperazin-1-yl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
    29832
    NIG
    ZINC000001532658    		 1 C6 H10 N2 O4 InChI=1S/C6H10N2O4/c7-3-8
    -4(6(11)12)1-2-5(9)10/h3-
    4H,1-2H2,(H2,7,8)(H,9,10)
    (H,11,12)/t4-/m0/s1;
    NRXIKWMTVXPVEF-BYPYZUCNSA-N    		 OC(=O)CC[C@H](NC=N)C(O)=O; [H]N=CNC(CCC(
    =O)O)C(=O)O; [H]/N=C\N[C@@H](CCC(=O)O)C(
    =O)O; O=C(O)CCC(NC=[N@H])C(=O)O; OC(=O)C
    C[CH](NC=N)C(O)=O    		 N-(IMINOMETHYL)-L-GLUTAMIC ACID;
    N-FORMIMINO-L-GLUTAMATE
    29833
    NIH
    CHEMBL4068067
    ZINC000095920649    		 4 C14 H10 F6 N4 O3 InChI=1S/C14H10F6N4O3/c15
    -13(16,17)7-1-6(2-8(3-7)1
    4(18,19)20)4-21-12-22-5-9
    (10(25)23-12)11(26)24-27/
    h1-3,5,27H,4H2,(H,24,26)(
    H2,21,22,23,25);
    FNNKXGWDBVPDKY-UHFFFAOYSA-N    		 c1c(cc(cc1C(F)(F)F)C(F)(F)F)CNC2=NC=C(C(
    =O)N2)C(=O)NO; ONC(=O)C1=CN=C(NCc2cc(cc(
    c2)C(F)(F)F)C(F)(F)F)NC1=O; FC(F)(F)c1cc
    (cc(c1)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)N
    O    		 2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE;
    AZ12194344
    29834
    NII
    CHEMBL402205
    ZINC000029041171    		 0 C30 H42 N6 O6 InChI=1S/C30H42N6O6/c1-33
    (2)11-7-13-35-27(39)19-17
    -22(32-10-6-16-38)26-24-2
    0(28(40)36(30(26)42)14-8-
    12-34(3)4)18-21(31-9-5-15
    -37)25(23(19)24)29(35)41/
    h17-18,31-32,37-38H,5-16H
    2,1-4H3;
    XRDZCSQPAUGHQH-UHFFFAOYSA-N    		 CN(C)CCCN1C(=O)c2cc(c3c4c2c(c(cc4C(=O)N(
    C3=O)CCCN(C)C)NCCCO)C1=O)NCCCO; CN(C)CCC
    N1C(=O)c2cc(NCCCO)c3C(=O)N(CCCN(C)C)C(=O
    )c4cc(NCCCO)c(C1=O)c2c34; O=C4c3c2c(c(cc
    1C(=O)N(C(=O)c(c12)c(NCCCO)c3)CCCN(C)C)N
    CCCO)C(=O)N4CCCN(C)C    		 2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxypropyl)amino]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
    29835
    NIJ    		 1 C15 H15 F N2 O InChI=1S/C15H15FN2O/c1-11
    -7-8-17-10-14(11)18-15(19
    )6-5-12-3-2-4-13(16)9-12/
    h2-4,7-10H,5-6H2,1H3,(H,1
    8,19);
    RBRNVPIASJICKN-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)CCc2cccc(F)c2; Cc1ccncc1N
    C(=O)CCc2cccc(c2)F; O=C(Nc1cnccc1C)CCc1c
    ccc(F)c1    		 3-(3-fluorophenyl)-N-(4-methylpyridin-3-yl)propanamide
    29836
    NIK    		 0 H10 Ni O5 InChI=1/Ni.5H2O/h;5*1H2/q
    +2;;;;;/rH10NiO5/c2-1(3,4
    ,5)6/h2-6H2/q+2;
    UGPVTRURLDPKAX-ROBZPZEMAN    		 [OH2][Ni+2]([OH2])([OH2])([OH2])[OH2]; O
    |[Ni++](|O)(|O)(|O)|O    		 PENTAAQUANICKEL
    29837
    NIL
    CHEMBL255863
    DB04868
    ZINC000006716957    		 6 C28 H22 F3 N7 O InChI=1S/C28H22F3N7O/c1-1
    7-5-6-19(10-25(17)37-27-3
    3-9-7-24(36-27)20-4-3-8-3
    2-14-20)26(39)35-22-11-21
    (28(29,30)31)12-23(13-22)
    38-15-18(2)34-16-38/h3-16
    H,1-2H3,(H,35,39)(H,33,36
    ,37);
    HHZIURLSWUIHRB-UHFFFAOYSA-N    		 Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n
    4)c5cccnc5)c3)cc(c2)C(F)(F)F; Cc1ccc(cc1
    Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5c
    c(nc5)C)C(F)(F)F; FC(F)(F)c1cc(cc(c1)n2c
    c(nc2)C)NC(=O)c5ccc(c(Nc4nc(c3cccnc3)ccn
    4)c5)C    		 Nilotinib;
    4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
    29838
    NIM
    CHEMBL56367
    DB04743
    ZINC000004617749    		 6 C13 H12 N2 O5 S InChI=1S/C13H12N2O5S/c1-2
    1(18,19)14-12-8-7-10(15(1
    6)17)9-13(12)20-11-5-3-2-
    4-6-11/h2-9,14H,1H3;
    HYWYRSMBCFDLJT-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O
    -]; C[S](=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+]
    ([O-])=O; [O-][N+](=O)c2cc(Oc1ccccc1)c(c
    c2)NS(=O)(=O)C    		 4-NITRO-2-PHENOXYMETHANESULFONANILIDE;
    NIMESULIDE
    29839
    NIN
    CHEMBL114070
    DB02680
    ZINC000001683353    		 3 C6 H4 N2 O4 InChI=1S/C6H4N2O4/c9-7(10
    )5-2-1-3-6(4-5)8(11)12/h1
    -4H;
    WDCYWAQPCXBPJA-UHFFFAOYSA-N    		 c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]; O=
    [N+]([O-])c1cccc([N+]([O-])=O)c1; [O-][N
    +](=O)c1cccc(c1)[N+]([O-])=O    		 DINITROPHENYLENE
    29840
    NIO
    CHEMBL573
    DB00627
    ZINC000000001795    		 90 C6 H5 N O2 InChI=1S/C6H5NO2/c8-6(9)5
    -2-1-3-7-4-5/h1-4H,(H,8,9
    );
    PVNIIMVLHYAWGP-UHFFFAOYSA-N    		 O=C(O)c1cccnc1; c1cc(cnc1)C(=O)O; OC(=O)
    c1cccnc1    		 NICOTINIC ACID
    29841
    NIP
    DB08273    		 2 C14 H16 I N2 O6 InChI=1S/C14H17IN2O6/c15-
    10-6-9(7-11(14(10)21)17(2
    2)23)8-12(18)16-5-3-1-2-4
    -13(19)20/h6-7,21H,1-5,8H
    2,(H,16,18)(H,19,20)/p-1;
    LKGGMBQFWIIXJM-UHFFFAOYSA-M    		 c1c(cc(c(c1[N+](=O)[O-])O)I)CC(=O)NCCCCC
    C(=O)[O-]; Oc1c(I)cc(CC(=O)NCCCCCC([O-])
    =O)cc1[N+]([O-])=O; Ic1cc(cc([N+]([O-])=
    O)c1O)CC(=O)NCCCCCC([O-])=O    		 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION
    29842
    NIQ
    ZINC000003246457    		 4 C13 H22 N4 O2 InChI=1S/C13H22N4O2/c1-2-
    3-8-17-11(14)10(12(18)16-
    13(17)19)15-9-6-4-5-7-9/h
    9,15H,2-8,14H2,1H3,(H,16,
    18,19);
    QSWLLYQXNWLJDT-UHFFFAOYSA-N    		 CCCCN1C(=C(C(=O)NC1=O)NC2CCCC2)N; CCCCN1
    C(=O)NC(=O)C(=C1N)NC2CCCC2; O=C1C(=C(N)N
    (C(=O)N1)CCCC)NC2CCCC2    		 6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3H)-dione
    29843
    NIR
    ZINC000058649987    		 1 C11 H18 N2 O4 InChI=1S/C11H18N2O4/c1-6-
    8(14)9(15)11(17-6)13-4-2-
    3-7(5-13)10(12)16/h2-3,6-
    9,11,14-15H,4-5H2,1H3,(H2
    ,12,16)/t6-,7+,8-,9-,11+/
    m1/s1;
    MYKCTORFOIHUSG-LALMQGGXSA-N    		 CC1C(C(C(O1)N2CC=CC(C2)C(=O)N)O)O; C[C@H
    ]1O[C@@H]([C@H](O)[C@@H]1O)N2CC=C[C@@H](
    C2)C(N)=O; O=C(N)C1C=CCN(C1)C2OC(C(O)C2O
    )C; C[C@@H]1[C@H]([C@H](C(O1)N2CC=CC(C2)
    C(=O)N)O)O; C[CH]1O[CH]([CH](O)[CH]1O)N2
    CC=C[CH](C2)C(N)=O    		 3-(AMINOCARBONYL)-1-[(3R,4S,5R)-3,4-DIHYDROXY-5-METHYLTETRAHYDRO-2-FURANYL]PYRIDINIUM
    29844
    NIS
    CHEMBL261886
    ZINC000005167659    		 1 C3 H7 N O2 InChI=1S/C3H7NO2/c1-3(2)4
    (5)6/h3H,1-2H3;
    FGLBSLMDCBOPQK-UHFFFAOYSA-N    		 [O-][N+](=O)C(C)C; CC(C)[N+]([O-])=O; CC
    (C)[N+](=O)[O-]    		 2-NITROPROPANE
    29845
    NIT
    CHEMBL14282
    ZINC000003860644    		 0 C6 H6 N2 O2 InChI=1S/C6H6N2O2/c7-5-1-
    3-6(4-2-5)8(9)10/h1-4H,7H
    2;
    TYMLOMAKGOJONV-UHFFFAOYSA-N    		 O=[N+]([O-])c1ccc(N)cc1; Nc1ccc(cc1)[N+]
    ([O-])=O; c1cc(ccc1N)[N+](=O)[O-]    		 4-NITROANILINE;
    PARANITROANILINE
    29846
    NIU
    DB08274
    ZINC000013741430    		 2 C19 H22 O3 InChI=1S/C19H22O3/c1-2-14
    (13-9-5-3-6-10-13)17-18(2
    0)15-11-7-4-8-12-16(15)22
    -19(17)21/h3,5-6,9-10,14,
    20H,2,4,7-8,11-12H2,1H3/t
    14-/m0/s1;
    YKJXQZGJGDTEOC-AWEZNQCLSA-N    		 CCC(c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O)O; C
    C[CH](c1ccccc1)C2=C(O)C3=C(CCCCC3)OC2=O;
    O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCC3;
    CC[C@@H](c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O
    )O; CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCC3
    )OC2=O    		 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE
    29847
    NIV    		 0 C15 H14 N4 O InChI=1/C15H14N4O/c1-9-6-
    8-17-14-12(9)18-15(20)11-
    3-2-7-16-13(11)19(14)10-4
    -5-10/h2-3,6-8,10H,4-5H2,
    1H3,(H,18,20)/f/h18H;
    NQDJXKOVJZTUJA-GPQMBLKYCB    		 Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12; O=C2N
    c1c(ccnc1N(c3ncccc23)C4CC4)C; Cc1ccnc2c1
    NC(=O)c3cccnc3N2C4CC4    		 NEVIRAPINE
    29848
    NIW    		 2 C21 H24 N2 O7 InChI=1S/C21H24N2O7/c1-12
    (2)30-21(25)18-14(4)22-13
    (3)17(20(24)29-10-9-28-5)
    19(18)15-7-6-8-16(11-15)2
    3(26)27/h6-8,11-12H,9-10H
    2,1-5H3;
    SJJUCKCPGPCJQM-UHFFFAOYSA-N    		 COCCOC(=O)c1c(C)nc(C)c(C(=O)OC(C)C)c1c2c
    ccc(c2)[N+]([O-])=O; O=C(c1c(c(c(nc1C)C)
    C(OC(C)C)=O)c2cc([N+]([O-])=O)ccc2)OCCOC
    ; Cc1c(c(c(c(n1)C)C(=O)OC(C)C)c2cccc(c2)
    [N+](=O)[O-])C(=O)OCCOC    		 2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate;
    Nimodipine M (dehydro)
    29849
    NIX
    CHEMBL5
    DB00779
    ZINC000000057421    		 0 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-3-
    14-6-9(12(16)17)10(15)8-5
    -4-7(2)13-11(8)14/h4-6H,3
    H2,1-2H3,(H,16,17);
    MHWLWQUZZRMNGJ-UHFFFAOYSA-N    		 CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12; CCN1C=
    C(C(=O)c2c1nc(cc2)C)C(=O)O; O=C2c1c(nc(c
    c1)C)N(C=C2C(=O)O)CC    		 NALIDIXIC ACID
    29850
    NIY
    CHEMBL1234745
    DB03867
    ZINC000034800261    		 10 C9 H10 N2 O5 InChI=1S/C9H10N2O5/c10-6(
    9(13)14)3-5-1-2-8(12)7(4-
    5)11(15)16/h1-2,4,6,12H,3
    ,10H2,(H,13,14)/t6-/m0/s1;
    FBTSQILOGYXGMD-LURJTMIESA-N    		 N[CH](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O;
    c1cc(c(cc1C[C@@H](C(=O)O)N)[N+](=O)[O-]
    )O; c1cc(c(cc1CC(C(=O)O)N)[N+](=O)[O-])O
    ; O=[N+]([O-])c1cc(ccc1O)CC(C(=O)O)N; N[
    C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O    		 META-NITRO-TYROSINE
    29851
    NIZ
    CHEMBL64
    DB00951
    ZINC000000001590    		 23 C6 H7 N3 O InChI=1S/C6H7N3O/c7-9-6(1
    0)5-1-3-8-4-2-5/h1-4H,7H2
    ,(H,9,10);
    QRXWMOHMRWLFEY-UHFFFAOYSA-N    		 c1cnccc1C(=O)NN; O=C(NN)c1ccncc1; NNC(=O
    )c1ccncc1    		 pyridine-4-carbohydrazide;
    isonicotinic acid hydrazid
    29852
    NJ0    		 1 C31 H32 N4 O2 S InChI=1S/C31H32N4O2S/c36-
    30(19-26-13-7-15-32-20-26
    )35-28(17-24-9-3-1-4-10-2
    4)23-38-29(18-25-11-5-2-6
    -12-25)31(37)34-22-27-14-
    8-16-33-21-27/h1-16,20-21
    ,28-29H,17-19,22-23H2,(H,
    34,37)(H,35,36)/t28-,29+/
    m0/s1;
    VWKVVAQTDPSAGA-URLMMPGGSA-N    		 O=C(Cc1cccnc1)NC(Cc1ccccc1)CSC(Cc1ccccc1
    )C(=O)NCc1cccnc1; c1ccc(cc1)CC(CSC(Cc2cc
    ccc2)C(=O)NCc3cccnc3)NC(=O)Cc4cccnc4; O=
    C(Cc1cccnc1)N[CH](CS[CH](Cc2ccccc2)C(=O)
    NCc3cccnc3)Cc4ccccc4; c1ccc(cc1)C[C@@H](
    CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3)NC(=O)
    Cc4cccnc4; O=C(Cc1cccnc1)N[C@H](CS[C@H](
    Cc2ccccc2)C(=O)NCc3cccnc3)Cc4ccccc4    		 (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[2-(pyridin-3-yl)acetamido]propyl}sulfanyl)-N-[(pyridin-3-yl)methyl]propanamide
    29853
    NJ1
    CHEMBL4563518    		 4 C31 H44 N2 O9 S InChI=1S/C31H44N2O9S/c1-3
    -21(4-2)17-33(43(38,39)24
    -12-10-23(11-13-24)28(36)
    19-34)18-27(35)26(16-22-8
    -6-5-7-9-22)32-31(37)42-2
    9-20-41-30-25(29)14-15-40
    -30/h5-13,21,25-30,34-36H
    ,3-4,14-20H2,1-2H3,(H,32,
    37)/t25-,26-,27+,28-,29-,
    30+/m0/s1;
    MUFRSZQYYJFBJT-YKDYVCSNSA-N    		 CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O
    [CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(c
    c4)[CH](O)CO; CCC(CC)CN(C[C@H]([C@H](Cc1
    ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)
    O)S(=O)(=O)c4ccc(cc4)[C@H](CO)O; CCC(CC)
    CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H
    ]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(c
    c4)[C@@H](O)CO; C(C(Cc1ccccc1)NC(OC2C3C(
    OC2)OCC3)=O)(CN(CC(CC)CC)S(c4ccc(cc4)C(C
    O)O)(=O)=O)O; CCC(CC)CN(CC(C(Cc1ccccc1)N
    C(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)
    C(CO)O    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
    29854
    NJ2    		 2 C28 H24 F N7 O2 InChI=1S/C28H24FN7O2/c1-2
    -38-20-8-10-23(31-16-20)2
    7-35-34-26(36(27)25-6-4-3
    -5-21(25)29)18-13-19(14-1
    8)32-28(37)24-9-7-17-15-3
    0-12-11-22(17)33-24/h3-12
    ,15-16,18-19H,2,13-14H2,1
    H3,(H,32,37)/t18-,19-;
    REKCDZNOLZJLBB-WGSAOQKQSA-N    		 CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)N
    C(=O)c5ccc6cnccc6n5; CCOc1ccc(nc1)c2nnc(
    [C@H]3C[C@@H](C3)NC(=O)c4ccc5cnccc5n4)n2
    c6ccccc6F; CCOc1ccc(nc1)c2nnc([CH]3C[CH]
    (C3)NC(=O)c4ccc5cnccc5n4)n2c6ccccc6F    		 ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,6-naphthyridine-2-carboxamide
    29855
    NJ3    		 1 C25 H35 Cl2 N3 O3 InChI=1S/C25H35Cl2N3O3/c1
    -18-15-25(16-19(2)33-18,2
    8-21-5-3-20(27)4-6-21)23(
    32)30-13-9-24(10-14-30)7-
    11-29(12-8-24)22(31)17-26
    /h3-6,18-19,28H,7-17H2,1-
    2H3/t18-,19+,25+;
    JLJRLKQYLPGKGI-XMZFGDCGSA-N    		 C[C@H]1CC(C[C@@H](C)O1)(Nc2ccc(Cl)cc2)C(
    =O)N3CCC4(CCN(CC4)C(=O)CCl)CC3; C[CH]1CC
    (C[CH](C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CCC4(C
    CN(CC4)C(=O)CCl)CC3; CC1CC(CC(O1)C)(C(=O
    )N2CCC3(CCN(CC3)C(=O)CCl)CC2)Nc4ccc(cc4)
    Cl; C[C@@H]1CC(C[C@@H](O1)C)(C(=O)N2CCC3
    (CCN(CC3)C(=O)CCl)CC2)Nc4ccc(cc4)Cl    		 2-chloranyl-1-[3-[(2R,6S)-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonyl-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
    29856
    NJ4
    CHEMBL4472701    		 2 C29 H40 N2 O8 S InChI=1S/C29H40N2O8S/c1-1
    9(2)16-31(40(35,36)23-11-
    9-22(10-12-23)20(3)32)17-
    26(33)25(15-21-7-5-4-6-8-
    21)30-29(34)39-27-18-38-2
    8-24(27)13-14-37-28/h4-12
    ,19-20,24-28,32-33H,13-18
    H2,1-3H3,(H,30,34)/t20-,2
    4+,25+,26-,27+,28-/m1/s1;
    NNSKRYOPSCFRHX-PHMAWBAJSA-N    		 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[C
    H]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4
    )[CH](C)O; CC(C)CN(C[C@@H](O)[C@H](Cc1cc
    ccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S
    ](=O)(=O)c4ccc(cc4)[C@@H](C)O; CC(C)CN(C
    C(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O
    )(=O)c4ccc(cc4)C(C)O; C[C@H](c1ccc(cc1)S
    (=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O
    [C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O; CC
    (CN(CC(C(Cc1ccccc1)NC(OC3COC2C3CCO2)=O)O
    )S(c4ccc(cc4)C(C)O)(=O)=O)C    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    29857
    NJ5    		 1 C25 H42 N4 O18 P2 InChI=1S/C25H42N4O18P2/c1
    -2-6-15(31)26-9-5-3-4-7-1
    6(32)27-18-21(36)19(34)13
    (11-30)45-24(18)46-49(41,
    42)47-48(39,40)43-12-14-2
    0(35)22(37)23(44-14)29-10
    -8-17(33)28-25(29)38/h8,1
    0,13-14,18-24,30,34-37H,2
    -7,9,11-12H2,1H3,(H,26,31
    )(H,27,32)(H,39,40)(H,41,
    42)(H,28,33,38)/t13-,14-,
    18-,19-,20-,21-,22-,23-,2
    4-/m1/s1;
    MGZXRAPGBJHSCZ-HDEQREAESA-N    		 CCCC(=O)NCCCCCC(=O)NC1C(C(C(OC1OP(=O)(O)
    OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)
    O)CO)O)O; CCCC(=O)NCCCCCC(=O)N[C@@H]1[C@
    @H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P](O)(
    =O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@
    @H]2O)N3C=CC(=O)NC3=O; CCCC(=O)NCCCCCC(=
    O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(
    =O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@
    H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O; CCCC(=
    O)NCCCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO
    )O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH
    ]([CH](O)[CH]2O)N3C=CC(=O)NC3=O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[6-(butanoylamino)hexanoylamino]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate
    29858
    NJ6    		 2 C20 H30 N6 O InChI=1S/C20H30N6O/c1-25(
    2)19(27)17-11-13-12-22-20
    (23-15-9-7-14(21)8-10-15)
    24-18(13)26(17)16-5-3-4-6
    -16/h11-12,14-16H,3-10,21
    H2,1-2H3,(H,22,23,24)/t14
    -,15-;
    HZJPJDOVXYTUTI-SHTZXODSSA-N    		 CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](N)CC3)
    nc2n1C4CCCC4; CN(C)C(=O)c1cc2cnc(nc2n1C3
    CCCC3)NC4CCC(CC4)N; CN(C)C(=O)c1cc2cnc(N
    [CH]3CC[CH](N)CC3)nc2n1C4CCCC4    		 2-[(4-azanylcyclohexyl)amino]-7-cyclopentyl-~{N},~{N}-dimethyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    29859
    NJ7
    CHEMBL4552821    		 2 C30 H42 N2 O9 S InChI=1S/C30H42N2O9S/c1-3
    -20(2)16-32(42(37,38)23-1
    1-9-22(10-12-23)27(35)18-
    33)17-26(34)25(15-21-7-5-
    4-6-8-21)31-30(36)41-28-1
    9-40-29-24(28)13-14-39-29
    /h4-12,20,24-29,33-35H,3,
    13-19H2,1-2H3,(H,31,36)/t
    20-,24-,25-,26+,27+,28-,2
    9+/m0/s1;
    ZFBZVUBZCNSMDT-JTBOUOTJSA-N    		 C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(
    CC(C)CC)S(c4ccc(cc4)C(CO)O)(=O)=O)O; CCC
    (C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3
    )O)S(=O)(=O)c4ccc(cc4)C(CO)O; CC[C@H](C)
    CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2C
    O[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)
    [C@@H](CO)O; CC[CH](C)CN(C[CH](O)[CH](Cc
    1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S]
    (=O)(=O)c4ccc(cc4)[CH](O)CO; CC[C@H](C)C
    N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]
    2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc
    4)[C@H](O)CO    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    29860
    NJ8
    CHEMBL1234746
    ZINC000058649988    		 2 C16 H14 Cl N O2 InChI=1S/C16H14ClNO2/c1-2
    -3-11-4-7-16(14(19)9-11)2
    0-15-6-5-12(10-18)8-13(15
    )17/h4-9,19H,2-3H2,1H3;
    KUCPXASBGVCWFQ-UHFFFAOYSA-N    		 Clc2cc(C#N)ccc2Oc1ccc(cc1O)CCC; CCCc1ccc
    (Oc2ccc(cc2Cl)C#N)c(O)c1; CCCc1ccc(c(c1)
    O)Oc2ccc(cc2Cl)C#N    		 3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile
    29861
    NJ9    		 4 C18 H25 N5 O4 InChI=1S/C18H25N5O4/c19-1
    7(20)13-1-3-14(4-2-13)23-
    12-15(27-18(23)26)11-22-9
    -7-21(8-10-22)6-5-16(24)2
    5/h1-4,15H,5-12H2,(H3,19,
    20)(H,24,25)/t15-/m0/s1;
    BILBLZKBVDSYSZ-HNNXBMFYSA-N    		 [H]/N=C(\c1ccc(cc1)N2C[C@@H](OC2=O)CN3CC
    N(CC3)CCC(=O)O)/N; N=C(N)c1ccc(cc1)N1CC(
    CN2CCN(CCC(=O)O)CC2)OC1=O; c1cc(ccc1C(=N
    )N)N2CC(OC2=O)CN3CCN(CC3)CCC(=O)O; NC(=N
    )c1ccc(cc1)N2C[CH](CN3CCN(CC3)CCC(O)=O)O
    C2=O; NC(=N)c1ccc(cc1)N2C[C@H](CN3CCN(CC
    3)CCC(O)=O)OC2=O    		 3-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid
    29862
    NJA
    CHEMBL4470821    		 2 C29 H40 N2 O8 S InChI=1S/C29H40N2O8S/c1-1
    9(2)16-31(40(35,36)23-11-
    9-22(10-12-23)20(3)32)17-
    26(33)25(15-21-7-5-4-6-8-
    21)30-29(34)39-27-18-38-2
    8-24(27)13-14-37-28/h4-12
    ,19-20,24-28,32-33H,13-18
    H2,1-3H3,(H,30,34)/t20-,2
    4-,25-,26+,27-,28+/m0/s1;
    NNSKRYOPSCFRHX-QKULBLGOSA-N    		 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[C
    H]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4
    )[CH](C)O; CC(C)CN(C[C@@H](O)[C@H](Cc1cc
    ccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S
    ](=O)(=O)c4ccc(cc4)[C@H](C)O; CC(C)CN(CC
    (C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)
    (=O)c4ccc(cc4)C(C)O; C[C@@H](c1ccc(cc1)S
    (=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O
    [C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O; C(
    C(C(Cc1ccccc1)NC(OC3C2CCOC2OC3)=O)O)N(CC
    (C)C)S(c4ccc(cc4)C(C)O)(=O)=O    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    29863
    NJB    		 2 C28 H24 Cl N7 O2 InChI=1S/C28H24ClN7O2/c1-
    2-38-19-9-10-23(32-16-19)
    27-35-34-26(36(27)24-8-4-
    3-6-21(24)29)17-14-18(15-
    17)33-28(37)20-11-13-30-2
    2-7-5-12-31-25(20)22/h3-1
    3,16-18H,2,14-15H2,1H3,(H
    ,33,37)/t17-,18-;
    YGQJTDMFOBJBPB-IYARVYRRSA-N    		 CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=
    O)c4ccnc5cccnc45)n2c6ccccc6Cl; CCOc1ccc(
    nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4ccnc5ccc
    nc45)n2c6ccccc6Cl; CCOc1ccc(nc1)c2nnc(n2
    c3ccccc3Cl)C4CC(C4)NC(=O)c5ccnc6c5nccc6    		 ~{N}-[3-[4-(2-chlorophenyl)-5-(5-ethoxypyridin-2-yl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
    29864
    NJC    		 1 C25 H35 Cl2 N3 O3 InChI=1S/C25H35Cl2N3O3/c1
    -17-11-25(12-18(2)33-17,2
    9-21-5-3-20(27)4-6-21)23(
    32)28-16-19-13-24(14-19)7
    -9-30(10-8-24)22(31)15-26
    /h3-6,17-19,29H,7-16H2,1-
    2H3,(H,28,32)/t17-,18+,25
    +;
    VKCPAUKDEASHHH-FLJMWOENSA-N    		 CC1CC(CC(O1)C)(C(=O)NCC2CC3(C2)CCN(CC3)C
    (=O)CCl)Nc4ccc(cc4)Cl; C[CH]1CC(C[CH](C)
    O1)(Nc2ccc(Cl)cc2)C(=O)NCC3CC4(CCN(CC4)C
    (=O)CCl)C3; C[C@@H]1CC(C[C@H](C)O1)(Nc2c
    cc(Cl)cc2)C(=O)NCC3CC4(CCN(CC4)C(=O)CCl)
    C3; C[C@@H]1CC(C[C@@H](O1)C)(C(=O)NCC2CC
    3(C2)CCN(CC3)C(=O)CCl)Nc4ccc(cc4)Cl    		 (2S,6R)-N-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxane-4-carboxamide
    29865
    NJD
    CHEMBL3799807
    ZINC000034230695    		 1 C21 H20 N8 O InChI=1S/C21H20N8O/c1-30-
    21-27-19(22-9-8-13-11-23-
    18-5-3-2-4-16(13)18)26-20
    (28-21)25-15-6-7-17-14(10
    -15)12-24-29-17/h2-7,10-1
    2,23H,8-9H2,1H3,(H,24,29)
    (H2,22,25,26,27,28);
    NSJQROISOSHTBB-UHFFFAOYSA-N    		 COc1nc(nc(n1)Nc2ccc3c(c2)cn[nH]3)NCCc4c[
    nH]c5c4cccc5; n2cc1cc(ccc1n2)Nc3nc(nc(OC
    )n3)NCCc5c4ccccc4nc5; COc1nc(NCCc2c[nH]c
    3ccccc23)nc(Nc4ccc5[nH]ncc5c4)n1    		 N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
    29866
    NJE    		 1 C13 H19 N3 O InChI=1S/C13H19N3O/c1-11-
    5-6-14-9-12(11)15-13(17)1
    0-16-7-3-2-4-8-16/h5-6,9H
    ,2-4,7-8,10H2,1H3,(H,15,1
    7);
    KNBSSRRKRQQGOO-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)CN2CCCCC2; O=C(CN1CCCCC1)
    Nc1cnccc1C    		 N-(4-methylpyridin-3-yl)-2-(piperidin-1-yl)acetamide
    29867
    NJF    		 4 C18 H24 N4 O3 InChI=1S/C18H24N4O3/c19-1
    8(20)14-3-1-13(2-4-14)16-
    10-15(25-21-16)11-22-7-5-
    12(6-8-22)9-17(23)24/h1-4
    ,12,15H,5-11H2,(H3,19,20)
    (H,23,24)/t15-/m0/s1;
    DSCOBQPYUCWBKA-HNNXBMFYSA-N    		 c1cc(ccc1C2=NOC(C2)CN3CCC(CC3)CC(=O)O)C(
    =N)N; NC(=N)c1ccc(cc1)C2=NO[C@H](CN3CCC(
    CC3)CC(O)=O)C2; NC(=N)c1ccc(cc1)C2=NO[CH
    ](CN3CCC(CC3)CC(O)=O)C2; [H]/N=C(\c1ccc(
    cc1)C2=NO[C@@H](C2)CN3CCC(CC3)CC(=O)O)/N
    ; O=C(O)CC1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)
    C(=N)N    		 (1-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperidin-4-yl)acetic acid
    29868
    NJG
    CHEMBL4521688    		 4 C30 H42 N2 O9 S InChI=1S/C30H42N2O9S/c1-3
    -20(2)16-32(42(37,38)23-1
    1-9-22(10-12-23)27(35)18-
    33)17-26(34)25(15-21-7-5-
    4-6-8-21)31-30(36)41-28-1
    9-40-29-24(28)13-14-39-29
    /h4-12,20,24-29,33-35H,3,
    13-19H2,1-2H3,(H,31,36)/t
    20-,24-,25-,26+,27-,28-,2
    9+/m0/s1;
    ZFBZVUBZCNSMDT-XXHYDFKDSA-N    		 C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(
    CC(C)CC)S(c4ccc(cc4)C(CO)O)(=O)=O)O; CCC
    (C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3
    )O)S(=O)(=O)c4ccc(cc4)C(CO)O; CC[C@H](C)
    CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2C
    O[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)
    [C@H](CO)O; CC[C@H](C)CN(C[C@@H](O)[C@H]
    (Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H
    ]23)[S](=O)(=O)c4ccc(cc4)[C@@H](O)CO; CC
    [CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O
    [CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(c
    c4)[CH](O)CO    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    29869
    NJH    		 2 C23 H18 Cl N7 O InChI=1S/C23H18ClN7O/c24-
    15-5-1-2-7-18(15)31-19(16
    -8-10-25-14-27-16)29-30-2
    1(31)22-11-23(12-22,13-22
    )28-20(32)17-6-3-4-9-26-1
    7/h1-10,14H,11-13H2,(H,28
    ,32)/t22-,23+;
    LCMJPWPEPRTLGD-ZRZAMGCNSA-N    		 c1ccc(c(c1)n2c(nnc2C34CC(C3)(C4)NC(=O)c5
    ccccn5)c6ccncn6)Cl; Clc1ccccc1n2c(nnc2C3
    4CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6    		 ~{N}-[3-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
    29870
    NJI    		 1 C21 H27 Cl2 N3 O3 InChI=1S/C21H27Cl2N3O3/c2
    2-13-18(27)26-14-20(15-26
    )5-9-25(10-6-20)19(28)21(
    7-11-29-12-8-21)24-17-3-1
    -16(23)2-4-17/h1-4,24H,5-
    15H2;
    IPRLKWXVJOVXSN-UHFFFAOYSA-N    		 ClCC(=O)N1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4
    ccc(Cl)cc4)C1; c1cc(ccc1NC2(CCOCC2)C(=O)
    N3CCC4(CC3)CN(C4)C(=O)CCl)Cl    		 2-chloranyl-1-[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
    29871
    NJJ
    CHEMBL4527553    		 2 C31 H44 N2 O9 S InChI=1S/C31H44N2O9S/c1-3
    -21(4-2)17-33(43(38,39)24
    -12-10-23(11-13-24)28(36)
    19-34)18-27(35)26(16-22-8
    -6-5-7-9-22)32-31(37)42-2
    9-20-41-30-25(29)14-15-40
    -30/h5-13,21,25-30,34-36H
    ,3-4,14-20H2,1-2H3,(H,32,
    37)/t25-,26-,27+,28+,29-,
    30+/m0/s1;
    MUFRSZQYYJFBJT-XBSCKGQLSA-N    		 CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O
    [CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(c
    c4)[CH](O)CO; CCC(CC)CN(CC(C(Cc1ccccc1)N
    C(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)
    C(CO)O; CCC(CC)CN(C[C@H]([C@H](Cc1ccccc1
    )NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O
    )(=O)c4ccc(cc4)[C@@H](CO)O; CCC(CC)CN(C[
    C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[
    C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C
    @H](O)CO; C(C)C(CN(CC(C(Cc1ccccc1)NC(OC3
    COC2C3CCO2)=O)O)S(c4ccc(cc4)C(CO)O)(=O)=
    O)CC    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
    29872
    NJK    		 2 C28 H24 F N7 O2 InChI=1S/C28H24FN7O2/c1-2
    -38-19-9-10-23(31-16-19)2
    7-35-34-26(36(27)25-8-4-3
    -6-20(25)29)17-14-18(15-1
    7)32-28(37)24-12-11-21-22
    (33-24)7-5-13-30-21/h3-13
    ,16-18H,2,14-15H2,1H3,(H,
    32,37)/t17-,18-;
    UWERITXAJHSFJS-IYARVYRRSA-N    		 CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c
    4ccc5ncccc5n4)n2c6ccccc6F; CCOc1ccc(nc1)
    c2nnc([C@H]3C[C@@H](C3)NC(=O)c4ccc5ncccc
    5n4)n2c6ccccc6F; CCOc1ccc(nc1)c2nnc(n2c3
    ccccc3F)C4CC(C4)NC(=O)c5ccc6c(n5)cccn6    		 ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-2-carboxamide
    29873
    NJL    		 0 C19 H14 F2 N2 O3 InChI=1S/C19H14F2N2O3/c1-
    23-17(7-4-11-2-5-13(24)6-
    3-11)22-16(19(23)26)10-12
    -8-14(20)18(25)15(21)9-12
    /h2-10,24-25H,1H3/b7-4+,1
    6-10-;
    VDZKKTGUASZPDB-RMASLCFXSA-N    		 CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=
    C/c3ccc(cc3)O; CN1C(=O)C(=Cc2cc(F)c(O)c(
    F)c2)N=C1C=Cc3ccc(O)cc3; CN1C(=O)/C(=C/c
    2cc(F)c(O)c(F)c2)N=C1/C=C/c3ccc(O)cc3; C
    N1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=Cc3cc
    c(cc3)O    		 (5~{Z})-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-3-methyl-imidazol-4-one
    29874
    NJM    		 4 C28 H38 N2 O8 S InChI=1S/C28H38N2O8S/c1-1
    9(2)15-30(39(34,35)22-10-
    8-21(17-31)9-11-22)16-25(
    32)24(14-20-6-4-3-5-7-20)
    29-28(33)38-26-18-37-27-2
    3(26)12-13-36-27/h3-11,19
    ,23-27,31-32H,12-18H2,1-2
    H3,(H,29,33)/t23-,24-,25+
    ,26-,27+/m0/s1;
    VSKFMILERNHCAA-UIPNDDLNSA-N    		 C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(
    CC(C)C)S(c4ccc(cc4)CO)(=O)=O)O; CC(C)CN(
    C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C
    @@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)CO;
    CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[
    CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(CO
    )cc4; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CO
    C3C2CCO3)O)S(=O)(=O)c4ccc(cc4)CO; CC(C)C
    N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]
    2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(CO
    )cc4    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    29875
    NJN    		 2 C28 H25 N7 O2 InChI=1S/C28H25N7O2/c1-2-
    37-21-10-11-24(31-17-21)2
    7-34-33-26(35(27)20-7-4-3
    -5-8-20)18-15-19(16-18)32
    -28(36)22-12-14-29-23-9-6
    -13-30-25(22)23/h3-14,17-
    19H,2,15-16H2,1H3,(H,32,3
    6)/t18-,19-;
    COXSHSHYVZXRAN-WGSAOQKQSA-N    		 CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=
    O)c4ccnc5cccnc45)n2c6ccccc6; CCOc1ccc(nc
    1)c2nnc(n2c3ccccc3)C4CC(C4)NC(=O)c5ccnc6
    c5nccc6; CCOc1ccc(nc1)c2nnc([CH]3C[CH](C
    3)NC(=O)c4ccnc5cccnc45)n2c6ccccc6    		 ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-phenyl-1,2,4-triazol-3-yl]cyclobutyl]-1,5-naphthyridine-4-carboxamide
    29876
    NJO    		 1 C33 H36 N4 O2 S InChI=1S/C33H36N4O2S/c38-
    32(16-15-28-13-7-18-34-23
    -28)37-30(21-26-9-3-1-4-1
    0-26)25-40-31(22-27-11-5-
    2-6-12-27)33(39)36-20-17-
    29-14-8-19-35-24-29/h1-14
    ,18-19,23-24,30-31H,15-17
    ,20-22,25H2,(H,36,39)(H,3
    7,38)/t30-,31+/m0/s1;
    POMNLMWVULGBRT-IOWSJCHKSA-N    		 c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3ccc
    nc3)NC(=O)CCc4cccnc4; O=C(CCc1cccnc1)NC(
    Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1cccnc1
    ; O=C(CCc1cccnc1)N[C@H](CS[C@H](Cc2ccccc
    2)C(=O)NCCc3cccnc3)Cc4ccccc4; O=C(CCc1cc
    cnc1)N[CH](CS[CH](Cc2ccccc2)C(=O)NCCc3cc
    cnc3)Cc4ccccc4; c1ccc(cc1)C[C@@H](CS[C@H
    ](Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CCc4c
    ccnc4    		 (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide
    29877
    NJP
    ZINC000098209228    		 3 C21 H29 N7 O18 P3 InChI=1S/C21H28N7O18P3/c2
    2-17-12-19(25-6-24-17)28(
    7-26-12)21-16(45-47(34,35
    )36)14(31)11(44-21)5-42-4
    9(39,40)46-48(37,38)41-4-
    10-13(30)15(32)20(43-10)2
    7-2-8(18(23)33)1-9(29)3-2
    7/h1-3,6-7,10-11,13-16,20
    -21,30-32H,4-5H2,(H8-,22,
    23,24,25,29,33,34,35,36,3
    7,38,39,40)/p+1/t10-,11-,
    13-,14-,15-,16-,20-,21-/m
    1/s1;
    PDVSLSLEJOIQNF-NNYOXOHSSA-O    		 c1c(c[n+](cc1O)[C@H]2[C@@H]([C@@H]([C@H]
    (O2)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C
    @H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O
    )(O)O)O)O)O)C(=O)N; NC(=O)c1cc(O)c[n+](c
    1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[C
    H]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5
    c(N)ncnc45)[CH](O)[CH]2O; NC(=O)c1cc(O)c
    [n+](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O
    )(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[
    C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2
    O; c1c(c[n+](cc1O)C2C(C(C(O2)COP(=O)(O)O
    P(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=
    O)(O)O)O)O)O)C(=O)N    		 5-hydroxy-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
    5-hydroxy-NADP
    29878
    NJQ
    CHEMBL1213019
    ZINC000013165420    		 3 C27 H28 N2 O3 InChI=1S/C27H28N2O3/c30-2
    6(25-13-7-12-23(28-25)17-
    20-10-5-2-6-11-20)29-24-1
    5-14-21(27(31)32)18-22(24
    )16-19-8-3-1-4-9-19/h1,3-
    4,7-9,12-15,18,20H,2,5-6,
    10-11,16-17H2,(H,29,30)(H
    ,31,32);
    QBZUPKMHCWADDF-UHFFFAOYSA-N    		 OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(
    Cc4ccccc4)c1; O=C(O)c1ccc(c(c1)Cc2ccccc2
    )NC(=O)c3nc(ccc3)CC4CCCCC4; c1ccc(cc1)Cc
    2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O    		 3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid
    29879
    NJR    		 1 C18 H25 Cl2 N3 O2 InChI=1S/C18H25Cl2N3O2/c1
    -18(2,22-15-5-3-14(20)4-6
    -15)17(25)23-9-7-13(8-10-
    23)12-21-16(24)11-19/h3-6
    ,13,22H,7-12H2,1-2H3,(H,2
    1,24);
    MPRXAOMYVJCMOL-UHFFFAOYSA-N    		 CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Nc2ccc(c
    c2)Cl; CC(C)(Nc1ccc(Cl)cc1)C(=O)N2CCC(CC
    2)CNC(=O)CCl    		 2-chloranyl-N-[[1-[2-[(4-chlorophenyl)amino]-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide;
    prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-heptoside;
    prop-2-en-1-yl 7-O-carbamoyl-L-glycero-D-manno-heptoside;
    prop-2-en-1-yl 7-O-carbamoyl-L-glycero-manno-heptoside
    29880
    NJS    		 1 C26 H42 N7 O19 P3 S InChI=1S/C26H42N7O19P3S/c
    1-13(25(39)40)8-16(35)56-
    7-6-28-15(34)4-5-29-23(38
    )20(37)26(2,3)10-49-55(46
    ,47)52-54(44,45)48-9-14-1
    9(51-53(41,42)43)18(36)24
    (50-14)33-12-32-17-21(27)
    30-11-31-22(17)33/h8,11-1
    2,14-15,18-20,24,28,34,36
    -37H,4-7,9-10H2,1-3H3,(H,
    29,38)(H,39,40)(H,44,45)(
    H,46,47)(H2,27,30,31)(H2,
    41,42,43)/b13-8-/t14-,15+
    ,18-,19-,20+,24-/m1/s1;
    SJCVDYMGDNNJTF-BIBYKGKUSA-N    		 C/C(=C/C(=O)SCCN[C@@H](O)CCNC(=O)[C@H](O
    )C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O
    [C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3
    c(N)ncnc23)C(O)=O; CC(=CC(=O)SCCNC(CCNC(
    =O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O)C(=O
    )O; C/C(C(=O)O)=C/C(=O)SCCNC(O)CCNC(=O)C
    (O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1C(C(C(O
    1)n2cnc3c2ncnc3N)O)OP(=O)(O)O; C/C(=C/C(
    =O)SCCN[C@H](CCNC(=O)[C@@H](C(C)(C)COP(=
    O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H
    ](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)O)/C(
    =O)O; CC(=CC(=O)SCCN[CH](O)CCNC(=O)[CH](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23)C(O)=O    		 Itaconyl coenzyme A
    29881
    NJT
    CHEMBL5303404    		 8 C15 H14 Cl N3 O InChI=1S/C15H14ClN3O/c1-2
    -8-19-13-4-3-7-17-14(13)1
    8-12-9-10(16)5-6-11(12)15
    (19)20/h3-7,9H,2,8H2,1H3,
    (H,17,18);
    QTCZUCSALXBZQR-UHFFFAOYSA-N    		 CCCN1c2cccnc2Nc3cc(ccc3C1=O)Cl; CCCN1C(=
    O)c2ccc(Cl)cc2Nc3ncccc13    		 9-chloranyl-5-propyl-11~{H}-pyrido[2,3-b][1,4]benzodiazepin-6-one
    29882
    NJU    		 1 C17 H17 Cl N2 O InChI=1S/C17H17ClN2O/c18-
    14-6-3-4-12(8-14)9-17(21)
    20-16-11-19-10-13-5-1-2-7
    -15(13)16/h3-4,6,8,10-11H
    ,1-2,5,7,9H2,(H,20,21);
    KVBRDRRWOWILOL-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3; Clc
    1cccc(c1)CC(=O)Nc1cncc2CCCCc21; Clc1cccc
    (CC(=O)Nc2cncc3CCCCc23)c1    		 2-(3-chlorophenyl)-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)acetamide
    29883
    NJV
    CHEMBL3916717
    DB14916
    ZINC000149387856    		 4 C24 H24 F N7 O InChI=1S/C24H24FN7O/c1-14
    (2)32-13-27-30-23(32)19-5
    -4-6-22(28-19)29-24(33)17
    -10-21(15(3)9-18(17)25)31
    -11-20(26-12-31)16-7-8-16
    /h4-6,9-14,16H,7-8H2,1-3H
    3,(H,28,29,33);
    YIDDLAAKOYYGJG-UHFFFAOYSA-N    		 Cc1cc(c(cc1n2cc(nc2)C3CC3)C(=O)Nc4cccc(n
    4)c5nncn5C(C)C)F; c3(cc(c(n2cc(C1CC1)nc2
    )cc3C(Nc4nc(ccc4)c5n(cnn5)C(C)C)=O)C)F;
    CC(C)n1cnnc1c2cccc(NC(=O)c3cc(n4cnc(c4)C
    5CC5)c(C)cc3F)n2    		 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide;
    Selonsertib;
    GS-4997
    29884
    NJW    		 1 C24 H17 N3 O7 InChI=1S/C24H17N3O7/c25-2
    0(13-4-2-1-3-5-13)19-21(1
    4-6-8-15(9-7-14)27(33)34)
    26(23(30)22(19)29)16-10-1
    1-18(28)17(12-16)24(31)32
    /h1-12,21,28H,25H2,(H,31,
    32)/b20-19-/t21-/m1/s1;
    LSUDXEOVUGYZBL-KEDKVEHMSA-N    		 c1ccc(cc1)/C(=C/2\[C@H](N(C(=O)C2=O)c3cc
    c(c(c3)C(=O)O)O)c4ccc(cc4)[N+](=O)[O-])/
    N; c1ccc(cc1)C(=C2C(N(C(=O)C2=O)c3ccc(c(
    c3)C(=O)O)O)c4ccc(cc4)[N+](=O)[O-])N; NC
    (c1ccccc1)=C2[CH](N(c3ccc(O)c(c3)C(O)=O)
    C(=O)C2=O)c4ccc(cc4)[N+]([O-])=O; NC(/c1
    ccccc1)=C2/[C@H](N(c3ccc(O)c(c3)C(O)=O)C
    (=O)C2=O)c4ccc(cc4)[N+]([O-])=O    		 5-[(2~{S},3~{R})-3-[(~{R})-azanyl(phenyl)methyl]-2-(4-nitrophenyl)-4,5-bis(oxidanylidene)pyrrolidin-1-yl]-2-oxidanyl-benzoic acid
    29885
    NJX    		 1 C23 H26 N2 O5 Si InChI=1S/C23H26N2O5Si/c1-
    14-15(21(28)20-17(26)8-6-
    9-18(20)27)10-11-16-19(14
    )22(29)25(23(30)24(16)2)1
    2-7-13-31(3,4)5/h10-11,26
    H,6,8-9,12H2,1-5H3;
    YTIYFYIVVDHCTC-UHFFFAOYSA-N    		 CN1C(=O)N(CC#C[Si](C)(C)C)C(=O)c2c(C)c(c
    cc12)C(=O)C3=C(O)CCCC3=O; Cc1c(ccc2c1C(=
    O)N(C(=O)N2C)CC#C[Si](C)(C)C)C(=O)C3=C(C
    CCC3=O)O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione
    29886
    NJY    		 1 C33 H43 F N4 O8 S InChI=1S/C33H43FN4O8S/c1-
    18(2)14-38(47(41,42)23-8-
    9-26-29(13-23)45-32(36-26
    )35-19(3)4)15-28(39)27(11
    -20-6-5-7-22(34)10-20)37-
    33(40)46-30-21-12-24-25(3
    0)17-44-31(24)43-16-21/h5
    -10,13,18-19,21,24-25,27-
    28,30-31,39H,11-12,14-17H
    2,1-4H3,(H,35,36)(H,37,40
    )/t21-,24-,25-,27+,28-,30
    +,31+/m1/s1;
    UIWBPCUOFHHOHB-BLFKHSGCSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1cccc(c1)F)NC(=O)
    O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3
    )O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C; CC(
    C)CN(C[C@@H](O)[C@H](Cc1cccc(F)c1)NC(=O)
    O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[
    S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5; CC(C)CN
    (CC(C(Cc1cccc(c1)F)NC(=O)OC2C3CC4C2COC4O
    C3)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C; C
    C(C)CN(C[CH](O)[CH](Cc1cccc(F)c1)NC(=O)O
    [CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(
    =O)c5ccc6nc(NC(C)C)oc6c5; C12CC3COC1OCC2
    C3OC(=O)NC(Cc4cccc(c4)F)C(O)CN(CC(C)C)S(
    =O)(=O)c5cc6c(cc5)nc(o6)NC(C)C    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
    29887
    NJZ    		 1 C10 H13 Br N4 S2 InChI=1S/C10H13BrN4S2/c11
    -8-2-6(4-16-9(12)13)1-7(3
    -8)5-17-10(14)15/h1-3H,4-
    5H2,(H3,12,13)(H3,14,15);
    KHMFYTPEFLUGGV-UHFFFAOYSA-N    		 [H]/N=C(\SCc1cc(cc(c1)CS/C(=N/[H])/N)Br)
    /N; c1c(cc(cc1CSC(=N)N)Br)CSC(=N)N; NC(=
    N)SCc1cc(Br)cc(CSC(N)=N)c1    		 [3-bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate
    29888
    NK
    CHEMBL108925
    ZINC000000896073    		 3 C7 H6 O2 InChI=1S/C7H6O2/c8-5-6-3-
    1-2-4-7(6)9/h1-5,9H;
    SMQUZDBALVYZAC-UHFFFAOYSA-N    		 c1ccc(c(c1)C=O)O; O=Cc1ccccc1O; Oc1ccccc
    1C=O    		 SALICYLALDEHYDE
    29889
    NK0
    CHEMBL1807446
    ZINC000068245532    		 1 C25 H23 N5 O2 InChI=1S/C25H23N5O2/c1-15
    -8-9-18(25(32)28-19-10-11
    -19)12-21(15)29-24-22-16(
    2)20(13-30(22)27-14-26-24
    )23(31)17-6-4-3-5-7-17/h3
    -9,12-14,19H,10-11H2,1-2H
    3,(H,28,32)(H,26,27,29);
    CQPNJQRTSADQCI-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)c4ccccc4
    )C)C(=O)NC5CC5; Cc1ccc(cc1Nc2ncnn3cc(c(C
    )c23)C(=O)c4ccccc4)C(=O)NC5CC5; O=C(NC1C
    C1)c2cc(c(cc2)C)Nc3ncnn4cc(c(c34)C)C(=O)
    c5ccccc5    		 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide
    29890
    NK1
    ZINC000139824259    		 1 C8 H15 O3 S InChI=1S/C8H15O3S/c9-5-2-
    1-3-12-4-6(10)7(11)8(5)12
    /h5-11H,1-4H2/q+1/t5-,6+,
    7+,8-,12+/m0/s1;
    YXHBFMXISHCSIQ-OZFRBSTCSA-N    		 C1CC(C2C(C(C[S+]2C1)O)O)O; O[CH]1CCC[S+]
    2C[CH](O)[CH](O)[CH]12; OC1CCC[S+]2C1C(O
    )C(O)C2; C1C[C@@H]([C@H]2[C@@H]([C@@H](C
    [S@+]2C1)O)O)O; O[C@H]1CCC[S@+]2C[C@@H](
    O)[C@@H](O)[C@H]12    		 (1R,5S,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-5,7,8-TRIOL
    29891
    NK2
    ZINC000139824406    		 1 C8 H15 O2 S InChI=1S/C8H15O2S/c9-6-5-
    11-4-2-1-3-7(11)8(6)10/h6
    -10H,1-5H2/q+1/t6-,7+,8-,
    11-/m1/s1;
    CTIJTKTUZSCTEC-FBSDJGSXSA-N    		 C1CC[S@@+]2C[C@H]([C@H]([C@@H]2C1)O)O; O
    [C@@H]1C[S@@+]2CCCC[C@H]2[C@@H]1O; C1CC[
    S+]2CC(C(C2C1)O)O; OC2C1[S+](CCCC1)CC2O;
    O[CH]1C[S+]2CCCC[CH]2[CH]1O    		 (1R,6S,7R,8S)-1-THIONIABICYCLO[4.3.0]NONAN-7,8-DIOL
    29892
    NK3
    CHEMBL3672369
    ZINC000149881647    		 6 C23 H24 N2 O2 S InChI=1S/C23H24N2O2S/c1-1
    3-11-18(26)19(16-7-5-15(6
    -8-16)14(2)12-25(3)4)20-1
    7-9-10-28-22(17)23(27)24-
    21(13)20/h5-11,14,26H,12H
    2,1-4H3,(H,24,27)/t14-/m0
    /s1;
    XCFRUAOZMVFDPQ-AWEZNQCLSA-N    		 Cc1cc(c(c-2c1NC(=O)c3c2ccs3)c4ccc(cc4)[C
    @@H](C)CN(C)C)O; Cc1cc(c(c-2c1NC(=O)c3c2
    ccs3)c4ccc(cc4)C(C)CN(C)C)O; C[C@@H](CN(
    C)C)c1ccc(cc1)c2c(O)cc(C)c3NC(=O)c4sccc4
    c23; C[CH](CN(C)C)c1ccc(cc1)c2c(O)cc(C)c
    3NC(=O)c4sccc4c23; CN(C)CC(C)c1ccc(cc1)c
    1c2c(NC(=O)c3sccc32)c(C)cc1O    		 OTS964
    29893
    NK4
    CHEMBL4466734    		 4 C39 H67 N5 O12 InChI=1S/C39H67N5O12/c1-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17-18-19-24-23-42(
    2)28(35(50)43(3)27(24)37(
    51)52)33(56-38-32(49)29(4
    6)25(22-40)54-38)34-30(47
    )31(48)36(55-34)44-21-20-
    26(45)41-39(44)53/h20-21,
    24-25,27-34,36,38,46-49H,
    4-19,22-23,40H2,1-3H3,(H,
    51,52)(H,41,45,53)/t24-,2
    5+,27-,28-,29+,30-,31+,32
    +,33-,34-,36+,38-/m0/s1;
    GERCPLXZNIROKC-PUWYXTMPSA-N    		 C1(CN)C(C(O)C(O1)OC(C2N(CC(CCCCCCCCCCCCC
    CCCC)C(C(O)=O)N(C)C2=O)C)C4C(C(C(N3C(NC(
    C=C3)=O)=O)O4)O)O)O; CCCCCCCCCCCCCCCCC[C
    H]1CN(C)[CH]([CH](O[CH]2O[CH](CN)[CH](O)
    [CH]2O)[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=
    O)NC4=O)C(=O)N(C)[CH]1C(O)=O; CCCCCCCCCC
    CCCCCCC[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O
    [C@H](CN)[C@@H](O)[C@H]2O)[C@H]3O[C@H]([
    C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)C(=O)N(C
    )[C@@H]1C(O)=O; CCCCCCCCCCCCCCCCC[C@H]1C
    N([C@H](C(=O)N([C@@H]1C(=O)O)C)[C@@H]([C
    @@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3
    =O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)CN)
    O)O)C; CCCCCCCCCCCCCCCCCC1CN(C(C(=O)N(C1
    C(=O)O)C)C(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)
    O)OC4C(C(C(O4)CN)O)O)C    		 (5S)-5'-O-(5-amino-5-deoxy-beta-D-ribofuranosyl)-5'-C-[(2S,5S,6S)-5-carboxy-6-heptadecyl-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]uridine
    29894
    NK5    		 5 C9 H8 N4 O2 InChI=1S/C9H8N4O2/c14-9(1
    1-15)8-6-13(12-10-8)7-4-2
    -1-3-5-7/h1-6,15H,(H,11,1
    4);
    ALZYWLPUOFGSEC-UHFFFAOYSA-N    		 c1ccc(cc1)n2cc(nn2)C(=O)NO; ONC(=O)c1cn(
    nn1)c2ccccc2    		 ~{N}-oxidanyl-1-phenyl-1,2,3-triazole-4-carboxamide
    29895
    NK6    		 1 C21 H30 Cl2 N4 O2 InChI=1S/C21H30Cl2N4O2/c2
    2-13-19(28)25-14-15-7-11-
    27(12-8-15)20(29)21(9-5-1
    7(24)6-10-21)26-18-3-1-16
    (23)2-4-18/h1-4,15,17,26H
    ,5-14,24H2,(H,25,28)/t17-
    ,21-;
    SCBXDYBWLTUMQQ-CYWCHRQTSA-N    		 c1cc(ccc1NC2(CCC(CC2)N)C(=O)N3CCC(CC3)CN
    C(=O)CCl)Cl; N[CH]1CC[C](CC1)(Nc2ccc(Cl)
    cc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl; N[C@H]
    1CC[C@@](CC1)(Nc2ccc(Cl)cc2)C(=O)N3CC[C@
    H](CC3)CNC(=O)CCl    		 N-[[1-[4-azanyl-1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide
    29896
    NK7
    ZINC000098209229    		 2 C27 H26 F6 N4 O3 S InChI=1S/C27H26F6N4O3S/c2
    8-26(29,30)20-7-1-17(2-8-
    20)13-36-23-14-35-15-24(2
    3)37(16-18-3-9-21(10-4-18
    )27(31,32)33)41(39,40)22-
    11-5-19(6-12-22)25(34)38/
    h1-12,23-24,35-36H,13-16H
    2,(H2,34,38)/t23-,24-/m0/
    s1;
    UMJXENCLPLBDKV-ZEQRLZLVSA-N    		 c1cc(ccc1CNC2CNCC2N(Cc3ccc(cc3)C(F)(F)F)
    S(=O)(=O)c4ccc(cc4)C(=O)N)C(F)(F)F; c1cc
    (ccc1CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)
    (F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)C(F)(F)F;
    NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2
    )C(F)(F)F)[CH]3CNC[CH]3NCc4ccc(cc4)C(F)(
    F)F; NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc
    (cc2)C(F)(F)F)[C@H]3CNC[C@@H]3NCc4ccc(cc
    4)C(F)(F)F; O=S(=O)(N(C2C(NCc1ccc(cc1)C(
    F)(F)F)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(
    =O)N)cc4    		 4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
    29897
    NK8
    ZINC000098209230    		 2 C27 H28 F3 N5 O4 S InChI=1S/C27H28F3N5O4S/c2
    8-27(29,30)21-9-3-18(4-10
    -21)16-35(40(38,39)22-11-
    7-20(8-12-22)26(32)37)24-
    15-33-14-23(24)34-13-17-1
    -5-19(6-2-17)25(31)36/h1-
    12,23-24,33-34H,13-16H2,(
    H2,31,36)(H2,32,37)/t23-,
    24-/m0/s1;
    QABPKMACIZPDJR-ZEQRLZLVSA-N    		 c1cc(ccc1CNC2CNCC2N(Cc3ccc(cc3)C(F)(F)F)
    S(=O)(=O)c4ccc(cc4)C(=O)N)C(=O)N; c1cc(c
    cc1CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F
    )F)S(=O)(=O)c4ccc(cc4)C(=O)N)C(=O)N; NC(
    =O)c1ccc(CN[CH]2CNC[CH]2N(Cc3ccc(cc3)C(F
    )(F)F)[S](=O)(=O)c4ccc(cc4)C(N)=O)cc1; O
    =S(=O)(N(C2C(NCc1ccc(C(=O)N)cc1)CNC2)Cc3
    ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4; NC(=O
    )c1ccc(CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(
    F)(F)F)[S](=O)(=O)c4ccc(cc4)C(N)=O)cc1    		 4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
    29898
    NK9
    ZINC000098209231    		 2 C26 H27 F3 N4 O5 S InChI=1S/C26H27F3N4O5S/c2
    7-26(28,29)19-5-1-16(2-6-
    19)15-33(39(37,38)22-7-3-
    18(4-8-22)25(30)36)24-14-
    31-13-23(24)32-12-17-9-20
    (34)11-21(35)10-17/h1-11,
    23-24,31-32,34-35H,12-15H
    2,(H2,30,36)/t23-,24-/m0/
    s1;
    IIHINZNRJBQIPW-ZEQRLZLVSA-N    		 NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)
    C(F)(F)F)[CH]3CNC[CH]3NCc4cc(O)cc(O)c4;
    c1cc(ccc1CN(C2CNCC2NCc3cc(cc(c3)O)O)S(=O
    )(=O)c4ccc(cc4)C(=O)N)C(F)(F)F; O=S(=O)(
    N(C2C(NCc1cc(O)cc(O)c1)CNC2)Cc3ccc(cc3)C
    (F)(F)F)c4ccc(C(=O)N)cc4; c1cc(ccc1CN([C
    @H]2CNC[C@@H]2NCc3cc(cc(c3)O)O)S(=O)(=O)
    c4ccc(cc4)C(=O)N)C(F)(F)F; NC(=O)c1ccc(c
    c1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H
    ]3CNC[C@@H]3NCc4cc(O)cc(O)c4    		 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
    29899
    NKA    		 1 C33 H43 F N4 O8 S InChI=1S/C33H43FN4O8S/c1-
    18(2)14-38(47(41,42)23-9-
    10-26-29(13-23)45-32(36-2
    6)35-19(3)4)15-28(39)27(1
    1-20-5-7-22(34)8-6-20)37-
    33(40)46-30-21-12-24-25(3
    0)17-44-31(24)43-16-21/h5
    -10,13,18-19,21,24-25,27-
    28,30-31,39H,11-12,14-17H
    2,1-4H3,(H,35,36)(H,37,40
    )/t21-,24-,25-,27+,28-,30
    +,31+/m1/s1;
    WQIWHYJHYCEVFO-BLFKHSGCSA-N    		 CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(
    =O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C
    3)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5; C12C
    C3COC1OCC2C3OC(=O)NC(Cc4ccc(cc4)F)C(O)CN
    (CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6)NC(C)C
    ; CC(C)CN(C[CH](O)[CH](Cc1ccc(F)cc1)NC(=
    O)O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=
    O)(=O)c5ccc6nc(NC(C)C)oc6c5; CC(C)CN(C[C
    @H]([C@H](Cc1ccc(cc1)F)NC(=O)O[C@H]2[C@@
    H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O
    )c5ccc6c(c5)oc(n6)NC(C)C; CC(C)CN(CC(C(C
    c1ccc(cc1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(
    =O)(=O)c5ccc6c(c5)oc(n6)NC(C)C    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
    29900
    NKB    		 2 C6 H2 Br3 N3 InChI=1S/C6H2Br3N3/c7-2-1
    -3-6(11-12-10-3)5(9)4(2)8
    /h1H,(H,10,11,12);
    UDYRCOANXIWHAL-UHFFFAOYSA-N    		 c1c2c(c(c(c1Br)Br)Br)[nH]nn2; Brc1cc2nn[
    nH]c2c(Br)c1Br    		 5,6,7-tris(bromanyl)-1~{H}-benzotriazole
    29901
    NKD
    CHEMBL4756360    		 3 C38 H48 N8 O13 S InChI=1S/C38H48N8O13S/c1-
    19(45(2)34(54)24(39)16-20
    -6-4-8-22(47)14-20)29(33(
    53)40-18-27-30(50)31(51)3
    5(59-27)46-12-10-28(49)43
    -38(46)58)44-32(52)25(11-
    13-60-3)41-37(57)42-26(36
    (55)56)17-21-7-5-9-23(48)
    15-21/h4-10,12,14-15,18-1
    9,24-26,29-31,35,47-48,50
    -51H,11,13,16-17,39H2,1-3
    H3,(H,40,53)(H,44,52)(H,5
    5,56)(H2,41,42,57)(H,43,4
    9,58)/b27-18-/t19-,24-,25
    -,26-,29-,30+,31+,35+/m0/
    s1;
    FPCKAOGINMZAIN-MNATZBQSSA-N    		 C[C@@H]([C@@H](C(=O)N/C=C\1/[C@H]([C@H](
    [C@@H](O1)N2C=CC(=O)NC2=O)O)O)NC(=O)[C@H
    ](CCSC)NC(=O)N[C@@H](Cc3cccc(c3)O)C(=O)O
    )N(C)C(=O)[C@H](Cc4cccc(c4)O)N; CSCC[CH]
    (NC(=O)N[CH](Cc1cccc(O)c1)C(O)=O)C(=O)N[
    CH]([CH](C)N(C)C(=O)[CH](N)Cc2cccc(O)c2)
    C(=O)NC=C3O[CH]([CH](O)[CH]3O)N4C=CC(=O)
    NC4=O; CSCC[C@H](NC(=O)N[C@@H](Cc1cccc(O
    )c1)C(O)=O)C(=O)N[C@@H]([C@H](C)N(C)C(=O
    )[C@@H](N)Cc2cccc(O)c2)C(=O)N\C=C\3O[C@H
    ]([C@H](O)[C@@H]\3O)N4C=CC(=O)NC4=O; CC(
    C(C(=O)NC=C1C(C(C(O1)N2C=CC(=O)NC2=O)O)O
    )NC(=O)C(CCSC)NC(=O)NC(Cc3cccc(c3)O)C(=O
    )O)N(C)C(=O)C(Cc4cccc(c4)O)N    		 (2~{S})-2-[[(2~{S})-1-[[(2~{S},3~{S})-3-[[(2~{S})-2-azanyl-3-(3-hydroxyphenyl)propanoyl]-methyl-amino]-1-[[(~{Z})-[(3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-ylidene]methyl]amino]-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
    29902
    NKE
    ZINC000026506842    		 2 C6 H3 Br2 N3 InChI=1S/C6H3Br2N3/c7-3-1
    -2-4(8)6-5(3)9-11-10-6/h1
    -2H,(H,9,10,11);
    OWEQSMBFLCRRMV-UHFFFAOYSA-N    		 c1cc(c2c(c1Br)[nH]nn2)Br; Brc1ccc(Br)c2n
    n[nH]c12    		 4,7-bis(bromanyl)-1~{H}-benzotriazole
    29903
    NKF
    CHEMBL5192659    		 2 C22 H24 N6 O InChI=1S/C22H24N6O/c1-14-
    17(12-23)5-4-6-18(14)15(2
    )25-22-19-11-21(28-7-9-29
    -10-8-28)24-13-20(19)16(3
    )26-27-22/h4-6,11,13,15H,
    7-10H2,1-3H3,(H,25,27)/t1
    5-/m1/s1;
    ILPWEAHQRAWJIU-OAHLLOKOSA-N    		 C[CH](Nc1nnc(C)c2cnc(cc12)N3CCOCC3)c4ccc
    c(C#N)c4C; N#Cc1cccc(c1C)C(C)Nc1nnc(C)c2
    cnc(cc12)N1CCOCC1; Cc1c(cccc1C(C)Nc2c3cc
    (ncc3c(nn2)C)N4CCOCC4)C#N; C[C@@H](Nc1nn
    c(C)c2cnc(cc12)N3CCOCC3)c4cccc(C#N)c4C;
    Cc1c(cccc1[C@@H](C)Nc2c3cc(ncc3c(nn2)C)N
    4CCOCC4)C#N    		 2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile
    29904
    NKG
    CHEMBL5218636
    ZINC000230520159    		 1 C18 H14 N2 O4 InChI=1S/C18H14N2O4/c21-1
    5-9-8-14(20-17(15)18(24)1
    9-10-16(22)23)13-7-3-5-11
    -4-1-2-6-12(11)13/h1-9,21
    H,10H2,(H,19,24)(H,22,23);
    CQPTZSBTFPQERZ-UHFFFAOYSA-N    		 O=C(NCC(=O)O)c1nc(ccc1O)c3c2ccccc2ccc3;
    c1ccc2c(c1)cccc2c3ccc(c(n3)C(=O)NCC(=O)O
    )O; OC(=O)CNC(=O)c1nc(ccc1O)c2cccc3ccccc
    23    		 N-{[3-hydroxy-6-(naphthalen-1-yl)pyridin-2-yl]carbonyl}glycine
    29905
    NKH
    CHEMBL3988922
    ZINC000008231765    		 4 C18 H15 Cl N2 O3 InChI=1S/C18H15ClN2O3/c1-
    23-15-10-14(16(24-2)9-13(
    15)19)21-18(22)12-7-3-5-1
    1-6-4-8-20-17(11)12/h3-10
    H,1-2H3,(H,21,22);
    ZOLFBMDMHYBSQF-UHFFFAOYSA-N    		 Clc1c(OC)cc(c(OC)c1)NC(=O)c2cccc3cccnc23
    ; COc1cc(c(cc1Cl)OC)NC(=O)c2cccc3c2nccc3
    ; COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl    		 N-(4-CHLORO-2,5-DIMETHOXYPHENYL)QUINOLINE-8-CARBOXAMIDE
    29906
    NKI
    ZINC000000094606    		 2 C14 H11 Cl N2 O InChI=1S/C14H11ClN2O/c15-
    10-7-5-9(6-8-10)13-16-12-
    4-2-1-3-11(12)14(18)17-13
    /h1-8,13,16H,(H,17,18)/t1
    3-/m0/s1;
    FPWIEUZTQYJRJZ-ZDUSSCGKSA-N    		 Clc1ccc(cc1)[CH]2NC(=O)c3ccccc3N2; Clc1c
    cc(cc1)[C@@H]2NC(=O)c3ccccc3N2; c1ccc2c(
    c1)C(=O)N[C@H](N2)c3ccc(cc3)Cl; c1ccc2c(
    c1)C(=O)NC(N2)c3ccc(cc3)Cl    		 (2S)-2-(4-chlorophenyl)-2,3-dihydro-1H-quinazolin-4-one
    29907
    NKJ
    CHEMBL4514925    		 4 C19 H19 N5 O2 InChI=1S/C19H19N5O2/c1-13
    -6-5-11-26-16-9-3-2-7-14(
    16)19(25)22-17-10-4-8-15(
    21-17)18-23-20-12-24(13)1
    8/h2-4,7-10,12-13H,5-6,11
    H2,1H3,(H,21,22,25)/t13-/
    m0/s1;
    LZTAURWQYWWPLU-ZDUSSCGKSA-N    		 C[C@H]1CCCOc2ccccc2C(=O)Nc3cccc(n3)-c4n1
    cnn4; CC1CCCOc2ccccc2C(=O)Nc3cccc(n3)-c4
    n1cnn4; C[CH]1CCCOc2ccccc2C(=O)Nc3cccc(n
    3)c4nncn14; C[C@H]1CCCOc2ccccc2C(=O)Nc3c
    ccc(n3)c4nncn14; c3cc4NC(=O)c1ccccc1OCCC
    C(C)n2c(nnc2)c(c3)n4    		 (19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one
    29908
    NKK
    CHEMBL521985
    ZINC000042890354    		 5 C29 H44 N8 O4 InChI=1S/C29H44N8O4/c30-1
    5-5-3-11-24(27(40)35-23(1
    9-38)10-7-17-34-29(32)33)
    37-28(41)25(12-4-6-16-31)
    36-26(39)22-14-13-20-8-1-
    2-9-21(20)18-22/h1-2,8-9,
    13-14,18-19,23-25H,3-7,10
    -12,15-17,30-31H2,(H,35,4
    0)(H,36,39)(H,37,41)(H4,3
    2,33,34)/t23-,24-,25-/m0/
    s1;
    VYVVOKKLVHYYQD-SDHOMARFSA-N    		 NCCCC[CH](NC(=O)[CH](CCCCN)NC(=O)c1ccc2c
    cccc2c1)C(=O)N[CH](CCCNC(N)=N)C=O; [H]N=
    C(N)NCCCC(C=O)NC(=O)C(CCCCN)NC(=O)C(CCCC
    N)NC(=O)c1ccc2ccccc2c1; O=CC(NC(=O)C(NC(
    =O)C(NC(=O)c2ccc1c(cccc1)c2)CCCCN)CCCCN)
    CCCNC(=[N@H])N; [H]/N=C(\N)/NCCC[C@@H](C
    =O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
    C(=O)c1ccc2ccccc2c1; NCCCC[C@H](NC(=O)[C
    @H](CCCCN)NC(=O)c1ccc2ccccc2c1)C(=O)N[C@
    @H](CCCNC(N)=N)C=O    		 N~2~-(naphthalen-2-ylcarbonyl)-L-lysyl-N-[(1S)-4-carbamimidamido-1-formylbutyl]-L-lysinamide
    29909
    NKL    		 1 C21 H27 Cl2 N3 O3 InChI=1S/C21H27Cl2N3O3/c2
    2-13-18(27)25-9-5-20(6-10
    -25)14-26(15-20)19(28)21(
    7-11-29-12-8-21)24-17-3-1
    -16(23)2-4-17/h1-4,24H,5-
    15H2;
    YPUPNZZMUSVHSB-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCOCC2)C(=O)N3CC4(C3)CCN(CC
    4)C(=O)CCl)Cl; ClCC(=O)N1CCC2(CC1)CN(C2)
    C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4    		 2-chloranyl-1-[2-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
    29910
    NKM
    CHEMBL96695
    ZINC000026672118    		 1 C23 H31 N5 O12 InChI=1S/C23H31N5O12/c1-3
    7-15-14(32)21(28-7-5-12(3
    0)27-23(28)36)39-16(15)17
    (18(24)33)40-22-13(31)10(
    29)8-11(38-22)20(35)26-9-
    4-2-3-6-25-19(9)34/h5,7-1
    0,13-17,21-22,29,31-32H,2
    -4,6H2,1H3,(H2,24,33)(H,2
    5,34)(H,26,35)(H,27,30,36
    )/t9-,10-,13-,14+,15-,16-
    ,17+,21+,22+/m0/s1;
    BISOEENGZHMDEO-RLXIHFJVSA-N    		 COC1C(C(OC1C(C(=O)N)OC2C(C(C=C(O2)C(=O)N
    C3CCCCNC3=O)O)O)N4C=CC(=O)NC4=O)O; CO[C@
    H]1[C@@H](O)[C@@H](O[C@@H]1[C@@H](O[C@H]
    2OC(=C[C@H](O)[C@@H]2O)C(=O)N[C@H]3CCCCN
    C3=O)C(N)=O)N4C=CC(=O)NC4=O; C1(OC(=CC(O
    )C1O)C(=O)NC2CCCCNC2=O)OC(C4C(C(C(N3C=CC
    (=O)NC3=O)O4)O)OC)C(=O)N; CO[C@H]1[C@H](
    [C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H
    ]([C@H](C=C(O2)C(=O)N[C@H]3CCCCNC3=O)O)O
    )N4C=CC(=O)NC4=O)O; CO[CH]1[CH](O)[CH](O
    [CH]1[CH](O[CH]2OC(=C[CH](O)[CH]2O)C(=O)
    N[CH]3CCCCNC3=O)C(N)=O)N4C=CC(=O)NC4=O    		 (2~{S},3~{S},4~{S})-2-[(1~{R})-2-azanyl-1-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-methoxy-4-oxidanyl-oxolan-2-yl]-2-oxidanylidene-ethoxy]-3,4-bis(oxidanyl)-~{N}-[(3~{S})-2-oxidanylideneazepan-3-yl]-3,4-dihydro-2~{H}-pyran-6-carboxamide
    29911
    NKN
    CHEMBL1615121    		 24 C17 H35 O7 P InChI=1S/C17H35O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    17(19)23-14-16(18)15-24-2
    5(20,21)22/h16,18H,2-15H2
    ,1H3,(H2,20,21,22)/t16-/m
    1/s1;
    FAZBDRGXCKPVJU-MRXNPFEDSA-N    		 CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O;
    CCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=
    O; O=P(OCC(O)COC(=O)CCCCCCCCCCCCC)(O)O;
    CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O; CCC
    CCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O    		 (2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate;
    14:0 LPA;
    myristoyl lysophosphatidic acid
    29912
    NKO
    CHEMBL364797
    ZINC000008219000    		 3 C19 H39 O7 P InChI=1S/C19H39O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-19(21)25-16-18(20)1
    7-26-27(22,23)24/h18,20H,
    2-17H2,1H3,(H2,22,23,24)/
    t18-/m1/s1;
    YNDYKPRNFWPPFU-GOSISDBHSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)
    =O; O=P(OCC(O)COC(=O)CCCCCCCCCCCCCCC)(O)
    O; CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O
    ; CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)
    O)O; CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P
    ](O)(O)=O    		 (2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate;
    16:0 LPA;
    palmitoyl lysophosphatidic acid
    29913
    NKP
    ZINC000014953257    		 31 C21 H41 O7 P InChI=1S/C21H41O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-21(23)27-18-2
    0(22)19-28-29(24,25)26/h9
    -10,20,22H,2-8,11-19H2,1H
    3,(H2,24,25,26)/b10-9+/t2
    0-/m1/s1;
    WRGQSWVCFNIUNZ-SQUSKLHYSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O
    ; CCCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](
    O)(O)=O; CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@
    H](O)CO[P](O)(O)=O; CCCCCCCC/C=C/CCCCCCC
    C(=O)OC[C@H](COP(=O)(O)O)O; O=P(OCC(O)CO
    C(=O)CCCCCCC/C=C/CCCCCCCC)(O)O    		 (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate;
    18:1 LPA;
    oleoyl lysophosphatidic acid
    29914
    NKQ
    ZINC000064746670    		 2 C21 H37 O7 P InChI=1S/C21H37O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-21(23)27-18-2
    0(22)19-28-29(24,25)26/h3
    -4,6-7,9-10,20,22H,2,5,8,
    11-19H2,1H3,(H2,24,25,26)
    /b4-3-,7-6-,10-9+/t20-/m1
    /s1;
    DVNZKWQUAXJYGB-ZGDPLQDRSA-N    		 CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O
    )O; CC/C=C\C\C=C/C/C=C/CCCCCCCC(=O)OC[C@
    @H](O)CO[P](O)(O)=O; O=P(OCC(O)COC(=O)CC
    CCCCC/C=C/C\C=C/C\C=C/CC)(O)O; CC/C=C\C/
    C=C\C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)
    O)O; CCC=CCC=CCC=CCCCCCCCC(=O)OC[CH](O)C
    O[P](O)(O)=O    		 (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E,12Z,15Z)-octadeca-9,12,15-trienoate;
    18:3 LPA, 1-linolenoyl-lysophosphatidic acid
    29915
    NKR
    ZINC000064744312    		 2 C25 H39 O7 P InChI=1S/C25H39O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-18-19-20-21-2
    5(27)31-22-24(26)23-32-33
    (28,29)30/h3-4,6-7,9-10,1
    2-13,15-16,18-19,24,26H,2
    ,5,8,11,14,17,20-23H2,1H3
    ,(H2,28,29,30)/b4-3-,7-6-
    ,10-9-,13-12+,16-15+,19-1
    8-/t24-/m1/s1;
    UWHSPTWBPTXYMF-WTFJZYGXSA-N    		 CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[CH](O
    )CO[P](O)(O)=O; O=P(OCC(O)COC(=O)CC\C=C/
    C/C=C/C/C=C/C\C=C/C\C=C/C\C=C/CC)(O)O; C
    C/C=C\C/C=C\C/C=C\C/C=C/C/C=C/C/C=C\CCC(
    =O)OC[C@H](COP(=O)(O)O)O; CC/C=C\C\C=C/C
    /C=C\C\C=C\C\C=C\C\C=C/CCC(=O)OC[C@@H](O
    )CO[P](O)(O)=O; CCC=CCC=CCC=CCC=CCC=CCC=
    CCCC(=O)OCC(COP(=O)(O)O)O    		 (2R)-2-hydroxy-3-(phosphonooxy)propyl (4Z,7E,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate;
    22:6 LPA;
    1-docosahexaenoyl-lysophosphatidic acid
    29916
    NKS
    CHEMBL1089210
    ZINC000044460340    		 2 C28 H25 Cl N2 O6 InChI=1S/C28H25ClN2O6/c1-
    18-6-12-23(13-7-18)37-28(
    34)31(16-26(32)33)15-20-4
    -3-5-24(14-20)35-17-25-19
    (2)36-27(30-25)21-8-10-22
    (29)11-9-21/h3-14H,15-17H
    2,1-2H3,(H,32,33);
    HUZRXZVIBUNCKL-UHFFFAOYSA-N    		 Cc1ccc(OC(=O)N(CC(O)=O)Cc2cccc(OCc3nc(oc
    3C)c4ccc(Cl)cc4)c2)cc1; O=C(Oc1ccc(cc1)C
    )N(CC(=O)O)Cc4cc(OCc2nc(oc2C)c3ccc(Cl)cc
    3)ccc4; Cc1ccc(cc1)OC(=O)N(Cc2cccc(c2)OC
    c3c(oc(n3)c4ccc(cc4)Cl)C)CC(=O)O    		 N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-[(4-methylphenoxy)carbonyl]glycine
    29917
    NKT    		 2 C6 H3 Br2 N3 InChI=1S/C6H3Br2N3/c7-3-1
    -2-4-6(5(3)8)10-11-9-4/h1
    -2H,(H,9,10,11);
    GBXBSLXFJIVISJ-UHFFFAOYSA-N    		 Brc1ccc2nn[nH]c2c1Br; c1cc(c(c2c1nn[nH]2
    )Br)Br    		 6,7-bis(bromanyl)-1~{H}-benzotriazole
    29918
    NKU    		 1 C16 H15 Cl N4 O InChI=1S/C16H15ClN4O/c1-2
    0(10-12-5-4-6-13(17)9-12)
    16(22)11-21-15-8-3-2-7-14
    (15)18-19-21/h2-9H,10-11H
    2,1H3;
    HSYVELSOLBWEKK-UHFFFAOYSA-N    		 Clc1cccc(c1)CN(C)C(=O)Cn1nnc2ccccc21; CN
    (Cc1cccc(c1)Cl)C(=O)Cn2c3ccccc3nn2; CN(C
    c1cccc(Cl)c1)C(=O)Cn2nnc3ccccc23    		 2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
    29919
    NKV    		 1 C14 H19 N5 O5 InChI=1S/C14H19N5O5/c1-6(
    2)13(23)18-11-8-12(16-4-1
    5-11)19(5-17-8)14-10(22)9
    (21)7(3-20)24-14/h4-7,9-1
    0,14,20-22H,3H2,1-2H3,(H,
    15,16,18,23)/t7-,9-,10-,1
    4-/m1/s1;
    RSLAEWMJDPSZPS-AKAIJSEGSA-N    		 CC(C)C(=O)Nc1c2c(ncn1)n(cn2)C3C(C(C(O3)C
    O)O)O; CC(C)C(=O)Nc1ncnc2n(cnc12)[C@@H]3
    O[C@H](CO)[C@@H](O)[C@H]3O; CC(C)C(=O)Nc
    1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3
    O; CC(C)C(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@
    @H]([C@@H]([C@H](O3)CO)O)O; C3(C(C(n2c1c
    (c(NC(C(C)C)=O)ncn1)nc2)OC3CO)O)O    		 N-(2-methylpropanoyl)adenosine
    29920
    NKW
    ZINC000019859472    		 2 C6 H4 Br N3 InChI=1S/C6H4BrN3/c7-4-1-
    2-5-6(3-4)9-10-8-5/h1-3H,
    (H,8,9,10);
    BQCIJWPKDPZNHD-UHFFFAOYSA-N    		 Brc1ccc2nn[nH]c2c1; c1cc2c(cc1Br)[nH]nn2 6-bromanyl-1~{H}-benzotriazole
    29921
    NKX
    ZINC000044718983    		 1 C14 H20 N4 O12 S3 InChI=1S/C14H20N4O12S3/c1
    -3-16(14(19)28-6-9(30-18(
    22)23)7-29-17(20)21)11-4-
    8(2)32(24,25)13-10(11)5-1
    2(31-13)33(15,26)27/h5,8-
    9,11H,3-4,6-7H2,1-2H3,(H2
    ,15,26,27)/t8-,9-,11-/m0/
    s1;
    RFISBOUXKIOATP-QXEWZRGKSA-N    		 [O-][N+](=O)OCC(O[N+]([O-])=O)COC(=O)N(C
    2c1cc(sc1S(=O)(=O)C(C2)C)S(=O)(=O)N)CC;
    CCN(C1CC(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C
    )C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-];
    CCN([C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=
    O)(=O)N)C)C(=O)OC[C@@H](CO[N+](=O)[O-])O
    [N+](=O)[O-]; CCN([C@H]1C[C@H](C)[S](=O)
    (=O)c2sc(cc12)[S](N)(=O)=O)C(=O)OC[C@@H]
    (CO[N+]([O-])=O)O[N+]([O-])=O; CCN([CH]1
    C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=
    O)C(=O)OC[CH](CO[N+]([O-])=O)O[N+]([O-])
    =O    		 (2S)-2,3-bis(nitrooxy)propyl ethyl[(4S,6S)-6-methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
    29922
    NKY    		 3 C18 H17 F N6 O3 InChI=1S/C18H17FN6O3/c1-2
    1-15(26)10-5-3-6-11(9-10)
    22-18-23-17(20)25(24-18)1
    6(27)14-12(19)7-4-8-13(14
    )28-2/h3-9H,1-2H3,(H,21,2
    6)(H3,20,22,23,24);
    IKMWNWITXAECMQ-UHFFFAOYSA-N    		 c1c(C(=O)NC)cccc1Nc3nc(n(C(c2c(cccc2OC)F
    )=O)n3)N; CNC(=O)c1cccc(Nc2nn(c(N)n2)C(=
    O)c3c(F)cccc3OC)c1; CNC(=O)c1cccc(c1)Nc2
    nc(n(n2)C(=O)c3c(cccc3F)OC)N    		 3-{[5-amino-1-(2-fluoro-6-methoxybenzene-1-carbonyl)-1H-1,2,4-triazol-3-yl]amino}-N-methylbenzamide
    29923
    NKZ
    ZINC000026506837    		 1 C6 H4 Br N3 InChI=1S/C6H4BrN3/c7-4-2-
    1-3-5-6(4)9-10-8-5/h1-3H,
    (H,8,9,10);
    DNJANJSHTMOQOV-UHFFFAOYSA-N    		 c1cc2c(c(c1)Br)[nH]nn2; Brc1cccc2nn[nH]c
    12    		 7-bromanyl-1~{H}-benzotriazole
    29924
    NL0
    CHEMBL5208088    		 1 C23 H26 F3 N5 InChI=1S/C23H26F3N5/c1-14
    -18(5-4-6-21(14)23(24,25)
    26)15(2)28-22-20-13-17(31
    -11-9-27-10-12-31)7-8-19(
    20)16(3)29-30-22/h4-8,13,
    15,27H,9-12H2,1-3H3,(H,28
    ,30)/t15-/m1/s1;
    MJSKXOIIHARCLW-OAHLLOKOSA-N    		 C[C@@H](Nc1nnc(C)c2ccc(cc12)N3CCNCC3)c4c
    ccc(c4C)C(F)(F)F; Cc1c(cccc1C(F)(F)F)C(C
    )Nc2c3cc(ccc3c(nn2)C)N4CCNCC4; Cc1c(cccc
    1C(F)(F)F)[C@@H](C)Nc2c3cc(ccc3c(nn2)C)N
    4CCNCC4; FC(F)(F)c1cccc(c1C)C(C)Nc1nnc(C
    )c2ccc(cc12)N1CCNCC1; C[CH](Nc1nnc(C)c2c
    cc(cc12)N3CCNCC3)c4cccc(c4C)C(F)(F)F    		 4-methyl-N-{(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}-7-(piperazin-1-yl)phthalazin-1-amine
    29925
    NL1
    CHEMBL5266578    		 1 C15 H19 N5 O2 InChI=1S/C15H19N5O2/c16-1
    4(22)11-7-10-3-6-20(15(10
    )18-8-11)9-13(21)19-12-1-
    4-17-5-2-12/h3,6-8,12,17H
    ,1-2,4-5,9H2,(H2,16,22)(H
    ,19,21);
    HSAVAVFDIYQNAY-UHFFFAOYSA-N    		 NC(=O)c1cnc2n(CC(=O)NC3CCNCC3)ccc2c1; c1
    cn(c2c1cc(cn2)C(=O)N)CC(=O)NC3CCNCC3    		 1-[2-oxidanylidene-2-(piperidin-4-ylamino)ethyl]pyrrolo[2,3-b]pyridine-5-carboxamide
    29926
    NL2
    ZINC000080028217    		 2 C6 H3 Br2 N3 InChI=1S/C6H3Br2N3/c7-3-1
    -4(8)6-5(2-3)9-11-10-6/h1
    -2H,(H,9,10,11);
    ORSPDIRKYTUZSC-UHFFFAOYSA-N    		 c1c(cc(c2c1nn[nH]2)Br)Br; Brc1cc(Br)c2[n
    H]nnc2c1    		 5,7-bis(bromanyl)-1~{H}-benzotriazole
    29927
    NL3    		 1 C21 H14 Cl N3 O2 S InChI=1S/C21H14ClN3O2S/c2
    2-16-3-1-2-14-9-19(28-20(
    14)16)13-5-4-12-6-7-25(18
    (12)8-13)11-15-10-17(21(2
    6)27)24-23-15/h1-10H,11H2
    ,(H,23,24)(H,26,27);
    YGJVVGJDTMKYJP-UHFFFAOYSA-N    		 c1cc2cc(sc2c(c1)Cl)c3ccc4ccn(c4c3)Cc5cc(
    [nH]n5)C(=O)O; OC(=O)c1[nH]nc(Cn2ccc3ccc
    (cc23)c4sc5c(Cl)cccc5c4)c1; O=C(O)c1cc(n
    [NH]1)Cn1ccc2ccc(cc21)c1cc2cccc(Cl)c2s1    		 3-{[6-(7-chloro-1-benzothiophen-2-yl)-1H-indol-1-yl]methyl}-1H-pyrazole-5-carboxylic acid
    29928
    NL4
    ZINC000263621018    		 1 C24 H23 Cl N8 O InChI=1S/C24H23ClN8O/c1-1
    4-18(13-32(4)30-14)22-28-
    21-20(19(25)10-26-23(21)2
    9-22)17-9-27-33(12-17)11-
    15-6-5-7-16(8-15)24(34)31
    (2)3/h5-10,12-13H,11H2,1-
    4H3,(H,26,28,29);
    SAMGYEUAKOLWAS-UHFFFAOYSA-N    		 CN(C)C(=O)c1cccc(Cn2cc(cn2)c3c(Cl)cnc4nc
    ([nH]c34)c5cn(C)nc5C)c1; Cc1c(cn(n1)C)c2
    [nH]c3c(c(cnc3n2)Cl)c4cnn(c4)Cc5cccc(c5)
    C(=O)N(C)C    		 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-N,N-dimethylbenzamide
    29929
    NL5    		 1 C14 H19 N3 O3 S InChI=1S/C14H19N3O3S/c1-1
    1(2)20-10-14-13(15-17-16-
    14)8-9-21(18,19)12-6-4-3-
    5-7-12/h3-7,11H,8-10H2,1-
    2H3,(H,15,16,17);
    QGLCFUDQEUYWSD-UHFFFAOYSA-N    		 CC(C)OCc1c(nn[nH]1)CCS(=O)(=O)c2ccccc2;
    CC(C)OCc1[nH]nnc1CC[S](=O)(=O)c2ccccc2    		 4-[2-(phenylsulfonyl)ethyl]-5-(propan-2-yloxymethyl)-1~{H}-1,2,3-triazole
    29930
    NL7    		 1 C12 H12 N2 O6 S2 InChI=1S/C12H12N2O6S2/c1-
    20-10-6-9(7-13-8-10)14-21
    (15,16)11-2-4-12(5-3-11)2
    2(17,18)19/h2-8,14H,1H3,(
    H,17,18,19);
    PNZGKLKJTVFOSH-UHFFFAOYSA-N    		 COc1cc(cnc1)NS(=O)(=O)c2ccc(cc2)S(=O)(=O
    )O; c1cc(S(=O)(=O)O)ccc1S(Nc2cc(OC)cnc2)
    (=O)=O; COc1cncc(N[S](=O)(=O)c2ccc(cc2)[
    S](O)(=O)=O)c1    		 4-[(5-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid
    29931
    NL8    		 2 C15 H14 N2 O4 InChI=1S/C15H14N2O4/c1-17
    (10-4-2-9(3-5-10)14(16)20
    )15(21)12-7-6-11(18)8-13(
    12)19/h2-8,18-19H,1H3,(H2
    ,16,20);
    BCONCFRKDGKCRJ-UHFFFAOYSA-N    		 CN(c1ccc(cc1)C(=O)N)C(=O)c2ccc(cc2O)O; C
    N(C(=O)c1ccc(O)cc1O)c2ccc(cc2)C(N)=O    		 ~{N}-(4-aminocarbonylphenyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide
    29932
    NL9
    ZINC000169794590    		 4 C9 H8 B Cl N2 O2 InChI=1S/C9H8BClN2O2/c11-
    8-2-1-3-9(4-8)13-6-7(5-12
    -13)10(14)15/h1-6,14-15H;
    QQIIJLJSZUIAKB-UHFFFAOYSA-N    		 OB(O)c1cnn(c1)c2cccc(Cl)c2; B(c1cnn(c1)c
    2cccc(c2)Cl)(O)O; Clc1cccc(c1)n2ncc(c2)B
    (O)O    		 [1-(3-chlorophenyl)-1H-pyrazol-4-yl]boronic acid
    29933
    NLA
    CHEMBL428495
    DB01750
    ZINC000000391809    		 7 C12 H10 O2 InChI=1S/C12H10O2/c13-12(
    14)8-10-6-3-5-9-4-1-2-7-1
    1(9)10/h1-7H,8H2,(H,13,14
    );
    PRPINYUDVPFIRX-UHFFFAOYSA-N    		 c1ccc2c(c1)cccc2CC(=O)O; OC(=O)Cc1cccc2c
    cccc12; O=C(O)Cc2cccc1ccccc12    		 NAPHTHALEN-1-YL-ACETIC ACID
    29934
    NLB
    ZINC000002509856    		 0 C13 H19 N O3 InChI=1S/C13H19NO3/c14-12
    (13(15)16)8-4-5-9-17-10-1
    1-6-2-1-3-7-11/h1-3,6-7,1
    2H,4-5,8-10,14H2,(H,15,16
    )/t12-/m0/s1;
    RPGCAWCHHYWJIF-LBPRGKRZSA-N    		 c1ccc(cc1)COCCCC[C@@H](C(=O)O)N; c1ccc(c
    c1)COCCCCC(C(=O)O)N; N[CH](CCCCOCc1ccccc
    1)C(O)=O; O=C(O)C(N)CCCCOCc1ccccc1; N[C@
    @H](CCCCOCc1ccccc1)C(O)=O    		 6-(benzyloxy)-L-norleucine
    29935
    NLC    		 0 C14 H25 N O11 InChI=1S/C14H25NO11/c1-4(
    18)15-7-9(20)12(6(3-17)24
    -13(7)23)26-14-11(22)10(2
    1)8(19)5(2-16)25-14/h5-14
    ,16-17,19-23H,2-3H2,1H3,(
    H,15,18)/t5-,6-,7-,8+,9-,
    10+,11-,12-,13+,14+/m1/s1;
    KFEUJDWYNGMDBV-RCBHQUQDSA-N    		 CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)
    O)O)O)O; CC(=O)N[CH]1[CH](O)O[CH](CO)[CH
    ](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[C
    H]1O; CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C
    @@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[
    C@H]2O)[C@@H]1O; CC(=O)N[C@@H]1[C@H]([C@
    @H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@
    H]([C@H]([C@H](O2)CO)O)O)O)O; O=C(NC2C(O
    )C(OC1OC(C(O)C(O)C1O)CO)C(OC2O)CO)C    		 2-(ACETYLAMINO)-2-DEOXY-4-O-BETA-D-GALACTOPYRANOSYL-ALPHA-D-GLUCOPYRANOSE
    29936
    NLD
    ZINC000098209232    		 2 C17 H25 N3 O3 InChI=1S/C17H25N3O3/c1-3-
    19-15(21)6-7-16(22)23-12-
    14-8-10-20(2)17(14)13-5-4
    -9-18-11-13/h4-5,9,11,14,
    17H,3,6-8,10,12H2,1-2H3,(
    H,19,21)/t14-,17-/m0/s1;
    WOXOYXFKTXCZIL-YOEHRIQHSA-N    		 CCNC(=O)CCC(=O)OCC1CCN(C1c2cccnc2)C; CCN
    C(=O)CCC(=O)OC[CH]1CCN(C)[CH]1c2cccnc2;
    O=C(NCC)CCC(=O)OCC2C(c1cccnc1)N(C)CC2; C
    CNC(=O)CCC(=O)OC[C@@H]1CCN(C)[C@H]1c2ccc
    nc2; CCNC(=O)CCC(=O)OC[C@@H]1CCN([C@H]1c
    2cccnc2)C    		 NICOTINE-11-YL-METHYL-(4-ETHYLAMINO-4-OXO)-BUTANOATE
    29937
    NLE
    CHEMBL292439
    DB15458
    ZINC000001529322    		 5 C6 H13 N O2 InChI=1S/C6H13NO2/c1-2-3-
    4-5(7)6(8)9/h5H,2-4,7H2,1
    H3,(H,8,9)/t5-/m0/s1;
    LRQKBLKVPFOOQJ-YFKPBYRVSA-N    		 CCCC[C@@H](C(=O)O)N; CCCC[CH](N)C(O)=O;
    CCCC[C@H](N)C(O)=O; CCCCC(C(=O)O)N; O=C(
    O)C(N)CCCC    		 NORLEUCINE
    29938
    NLF
    ZINC000005280394    		 0 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c15-7
    -14-11(12(16)17)5-8-6-13-
    10-4-2-1-3-9(8)10/h1-4,6-
    7,11,13H,5H2,(H,14,15)(H,
    16,17)/t11-/m0/s1;
    RNEMLJPSSOJRHX-NSHDSACASA-N    		 OC(=O)[CH](Cc1c[nH]c2ccccc12)NC=O; c1ccc
    2c(c1)c(c[nH]2)CC(C(=O)O)NC=O; OC(=O)[C@
    H](Cc1c[nH]c2ccccc12)NC=O; c1ccc2c(c1)c(
    c[nH]2)C[C@@H](C(=O)O)NC=O; O=C(O)C(NC=O
    )Cc1c[NH]c2ccccc21    		 N-formyl-L-tryptophan
    29939
    NLG
    CHEMBL1234751
    DB04075
    ZINC000001532704    		 60 C7 H11 N O5 InChI=1S/C7H11NO5/c1-4(9)
    8-5(7(12)13)2-3-6(10)11/h
    5H,2-3H2,1H3,(H,8,9)(H,10
    ,11)(H,12,13)/t5-/m0/s1;
    RFMMMVDNIPUKGG-YFKPBYRVSA-N    		 O=C(NC(C(=O)O)CCC(=O)O)C; CC(=O)N[C@@H](
    CCC(=O)O)C(=O)O; CC(=O)N[C@@H](CCC(O)=O)
    C(O)=O; CC(=O)N[CH](CCC(O)=O)C(O)=O; CC(
    =O)NC(CCC(=O)O)C(=O)O    		 N-ACETYL-L-GLUTAMATE
    29940
    NLH
    ZINC000058649948    		 0 C13 H27 N O4 InChI=1S/C13H27NO4/c1-3-5
    -7-10(12(15)16)9-13(17,18
    )11(14)8-6-4-2/h10-11,17-
    18H,3-9,14H2,1-2H3,(H,15,
    16)/t10-,11+/m1/s1;
    XSBUNABCRFGTDE-MNOVXSKESA-N    		 O=C(O)C(CCCC)CC(O)(O)C(N)CCCC; CCCC[CH](
    N)C(O)(O)C[CH](CCCC)C(O)=O; CCCC[C@H](CC
    ([C@H](CCCC)N)(O)O)C(=O)O; CCCCC(CC(C(CC
    CC)N)(O)O)C(=O)O; CCCC[C@H](N)C(O)(O)C[C
    @@H](CCCC)C(O)=O    		 (2R,5S)-5-amino-2-butyl-4,4-dihydroxynonanoic acid
    29941
    NLI
    CHEMBL1083499
    ZINC000049109415    		 1 C18 H23 F2 N7 O3 InChI=1S/C18H23F2N7O3/c1-
    12-9-24-15(25-11-18(19,20
    )13-5-3-2-4-6-13)16(29)27
    (12)10-14(28)23-7-8-30-26
    -17(21)22/h2-6,9H,7-8,10-
    11H2,1H3,(H,23,28)(H,24,2
    5)(H4,21,22,26);
    IDCKXHIGLKQWMM-UHFFFAOYSA-N    		 O=C(NCCONC(=[N@H])N)CN1C(=CN=C(C1=O)NCC(
    F)(F)c2ccccc2)C; CC1=CN=C(NCC(F)(F)c2ccc
    cc2)C(=O)N1CC(=O)NCCONC(N)=N; CC1=CN=C(C
    (=O)N1CC(=O)NCCONC(=N)N)NCC(c2ccccc2)(F)
    F; [H]/N=C(\N)/NOCCNC(=O)CN1C(=CN=C(C1=O
    )NCC(c2ccccc2)(F)F)C    		 N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide;
    RWJ-671818
    29942
    NLJ    		 1 C12 H12 N2 O6 S2 InChI=1S/C12H12N2O6S2/c1-
    20-12-11(3-2-8-13-12)14-2
    1(15,16)9-4-6-10(7-5-9)22
    (17,18)19/h2-8,14H,1H3,(H
    ,17,18,19);
    YXYLOWSJBFRQDN-UHFFFAOYSA-N    		 COc1ncccc1N[S](=O)(=O)c2ccc(cc2)[S](O)(=
    O)=O; c1(ccc(cc1)S(=O)(=O)O)S(Nc2c(nccc2
    )OC)(=O)=O; COc1c(cccn1)NS(=O)(=O)c2ccc(
    cc2)S(=O)(=O)O    		 4-[(2-methoxypyridin-3-yl)sulfamoyl]benzene-1-sulfonic acid
    29943
    NLK
    ZINC000058651013    		 0 C13 H25 N O3 InChI=1S/C13H25NO3/c1-3-5
    -7-10(13(16)17)9-12(15)11
    (14)8-6-4-2/h10-11H,3-9,1
    4H2,1-2H3,(H,16,17)/t10-,
    11+/m1/s1;
    DFDJIMIRUIFCBE-MNOVXSKESA-N    		 O=C(CC(C(=O)O)CCCC)C(N)CCCC; CCCCC(CC(=O
    )C(CCCC)N)C(=O)O; CCCC[CH](N)C(=O)C[CH](
    CCCC)C(O)=O; CCCC[C@H](CC(=O)[C@H](CCCC)
    N)C(=O)O; CCCC[C@H](N)C(=O)C[C@@H](CCCC)
    C(O)=O    		 (2R,5S)-5-amino-2-butyl-4-oxononanoic acid
    29944
    NLL
    CHEMBL5281871    		 1 C16 H16 N4 O InChI=1S/C16H16N4O/c17-8-
    11-1-3-12(4-2-11)10-20-6-
    5-13-7-14(15(18)21)9-19-1
    6(13)20/h1-7,9H,8,10,17H2
    ,(H2,18,21);
    MIOHMKDSCXKJEP-UHFFFAOYSA-N    		 c1cc(ccc1CN)Cn2ccc3c2ncc(c3)C(=O)N; NCc1
    ccc(Cn2ccc3cc(cnc23)C(N)=O)cc1    		 1-[[4-(aminomethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide
    29945
    NLM    		 1 C11 H9 Cl N2 O5 S2 InChI=1S/C11H9ClN2O5S2/c1
    2-10-2-1-7-13-11(10)14-20
    (15,16)8-3-5-9(6-4-8)21(1
    7,18)19/h1-7H,(H,13,14)(H
    ,17,18,19);
    HCEVZVCXFTUKMF-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2nccc
    c2Cl; c1cc(c(nc1)NS(=O)(=O)c2ccc(cc2)S(=
    O)(=O)O)Cl; N(S(c1ccc(cc1)S(=O)(=O)O)(=O
    )=O)c2ncccc2Cl    		 4-[(3-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid
    29946
    NLN
    ZINC000003606176    		 0 C6 H14 N2 O InChI=1S/C6H14N2O/c1-2-3-
    4-5(7)6(8)9/h5H,2-4,7H2,1
    H3,(H2,8,9)/t5-/m0/s1;
    YTIHIRCOUAPRCS-YFKPBYRVSA-N    		 CCCC[CH](N)C(N)=O; CCCCC(C(=O)N)N; CCCC[
    C@@H](C(=O)N)N; CCCC[C@H](N)C(N)=O; O=C(
    N)C(N)CCCC    		 NORLEUCINE AMIDE;
    2-AMINO-HEXANOIC ACID AMIDE
    29947
    NLO
    ZINC000055157322    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-4-
    5-6(8)7(9)10-2/h6H,3-5,8H
    2,1-2H3/t6-/m0/s1;
    TVZNFYXAPXOARC-LURJTMIESA-N    		 CCCC[C@@H](C(=O)OC)N; CCCCC(C(=O)OC)N; O
    =C(OC)C(N)CCCC; CCCC[C@H](N)C(=O)OC; CCC
    C[CH](N)C(=O)OC    		 O-METHYL-L-NORLEUCINE
    29948
    NLP
    DB02088
    ZINC000002047313    		 9 C5 H14 N O3 P InChI=1S/C5H14NO3P/c1-2-3
    -4-5(6)10(7,8)9/h5H,2-4,6
    H2,1H3,(H2,7,8,9)/t5-/m1/
    s1;
    NXTPDFMZKSLVRK-RXMQYKEDSA-N    		 CCCC[C@H](N)P(=O)(O)O; CCCC[C@H](N)[P](O
    )(O)=O; CCCCC(N)P(=O)(O)O; CCCC[CH](N)[P
    ](O)(O)=O; O=P(O)(O)C(N)CCCC    		 (1-AMINO-PENTYL)-PHOSPHONIC ACID;
    NORLEUCINE PHOSPHONATE
    29949
    NLQ
    CHEMBL1234757
    DB04167
    ZINC000002019886    		 6 C7 H12 N2 O4 InChI=1S/C7H12N2O4/c1-4(1
    0)9-5(7(12)13)2-3-6(8)11/
    h5H,2-3H2,1H3,(H2,8,11)(H
    ,9,10)(H,12,13)/t5-/m0/s1;
    KSMRODHGGIIXDV-YFKPBYRVSA-N    		 CC(=O)NC(CCC(=O)N)C(=O)O; CC(=O)N[C@@H](
    CCC(=O)N)C(=O)O; CC(=O)N[CH](CCC(N)=O)C(
    O)=O; CC(=O)N[C@@H](CCC(N)=O)C(O)=O; O=C
    (NC(C(=O)O)CCC(=O)N)C    		 N~2~-ACETYL-L-GLUTAMINE;
    N-ACETYL-L-GLUTAMINE
    29950
    NLS    		 1 C11 H9 F N2 O5 S2 InChI=1S/C11H9FN2O5S2/c12
    -10-2-1-3-11(13-10)14-20(
    15,16)8-4-6-9(7-5-8)21(17
    ,18)19/h1-7H,(H,13,14)(H,
    17,18,19);
    FAPGWCMQIRKSPW-UHFFFAOYSA-N    		 c1cc(nc(c1)F)NS(=O)(=O)c2ccc(cc2)S(=O)(=
    O)O; O[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc
    2cccc(F)n2; N(c1nc(F)ccc1)S(c2ccc(S(=O)(
    =O)O)cc2)(=O)=O    		 4-[(6-fluoropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid
    29951
    NLT
    DB08275    		 8 C21 H33 N O4 InChI=1S/C21H33NO4/c1-2-3
    -4-5-6-7-8-9-10-11-20(24)
    22-19(21(25)26)16-17-12-1
    4-18(23)15-13-17/h12-15,1
    9,23H,2-11,16H2,1H3,(H,22
    ,24)(H,25,26)/t19-/m0/s1;
    SVQAZCRYIXURJT-IBGZPJMESA-N    		 CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(O
    )=O; CCCCCCCCCCCC(=O)N[CH](Cc1ccc(O)cc1)
    C(O)=O; O=C(O)C(NC(=O)CCCCCCCCCCC)Cc1ccc
    (O)cc1; CCCCCCCCCCCC(=O)NC(Cc1ccc(cc1)O)
    C(=O)O; CCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(c
    c1)O)C(=O)O    		 N-DODECANOYL-L-TYROSINE;
    (S)-N-(DODECANOYL)-2-AMINO-3-(4-HYDROXYPHENYL)-PROPANOIC ACID;
    N-LAURYL-L-TYROSINE;
    N-LAUROYL-L-TYROSINE
    29952
    NLV    		 1 C11 H9 Cl N2 O5 S2 InChI=1S/C11H9ClN2O5S2/c1
    2-10-2-1-3-11(13-10)14-20
    (15,16)8-4-6-9(7-5-8)21(1
    7,18)19/h1-7H,(H,13,14)(H
    ,17,18,19);
    AOXDXPJHIZMZOS-UHFFFAOYSA-N    		 N(c1nc(Cl)ccc1)S(c2ccc(cc2)S(=O)(=O)O)(=
    O)=O; c1cc(nc(c1)Cl)NS(=O)(=O)c2ccc(cc2)
    S(=O)(=O)O; O[S](=O)(=O)c1ccc(cc1)[S](=O
    )(=O)Nc2cccc(Cl)n2    		 4-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid
    29953
    NLW
    CHEMBL598548
    ZINC000003581377    		 0 C6 H14 N2 O InChI=1S/C6H14N2O/c1-4(2)
    3-5(7)6(8)9/h4-5H,3,7H2,1
    -2H3,(H2,8,9)/t5-/m0/s1;
    FORGMRSGVSYZQR-YFKPBYRVSA-N    		 CC(C)C[C@@H](C(=O)N)N; CC(CC(C(N)=O)N)C;
    CC(C)CC(C(=O)N)N; CC(C)C[CH](N)C(N)=O;
    CC(C)C[C@H](N)C(N)=O    		 L-leucinamide
    29954
    NLX
    DB04509
    ZINC000247655549    		 12 C20 H24 N O4 InChI=1S/C20H23NO4/c1-3-9
    -21(2)10-8-19-16-12-4-5-1
    3(22)17(16)25-18(19)14(23
    )6-7-20(19,24)15(21)11-12
    /h3-5,15,18,24H,1,6-11H2,
    2H3/p+1/t15-,18+,19+,20-,
    21-/m1/s1;
    PCSQOABIHJXZMR-YNUHATHGSA-O    		 C[N@@+]1(CC[C@]23c4c5ccc(c4O[C@H]2C(=O)C
    C[C@]3([C@H]1C5)O)O)CC=C; C[N@+]1(CC[C@]
    23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=
    O)c35)CC=C; O=C5C3Oc1c2c(ccc1O)CC4C(O)(C
    23CC[N+]4(C)C/C=C)CC5; C[N+]1(CCC23c4c5c
    cc(c4OC2C(=O)CCC3(C1C5)O)O)CC=C; C[N+]1(
    CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[C]2(O)CCC4
    =O)c35)CC=C    		 (5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2-PROPENYL)-MORPHINANIUM;
    N-METHYLNALOXONIUM
    29955
    NLY    		 0 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c7-3-1
    -2-4-8-5-6(9)10/h8H,1-5,7
    H2,(H,9,10);
    OGAULEBSQQMUKP-UHFFFAOYSA-N    		 C(CCNCC(=O)O)CN; O=C(O)CNCCCCN; NCCCCNCC
    (O)=O    		 N-(4-aminobutyl)glycine
    29956
    NLZ
    ZINC000001690428    		 2 C7 H7 N O3 InChI=1S/C7H7NO3/c8-7(11)
    5-2-1-4(9)3-6(5)10/h1-3,9
    -10H,(H2,8,11);
    IIUJCQYKTGNRHH-UHFFFAOYSA-N    		 NC(=O)c1ccc(O)cc1O; c1cc(c(cc1O)O)C(=O)N 2,4-bis(oxidanyl)benzamide
    29957
    NM0    		 3 C15 H12 Cl N3 O InChI=1S/C15H12ClN3O/c16-
    12-5-3-4-11(8-12)9-15(20)
    18-14-10-17-13-6-1-2-7-19
    (13)14/h1-8,10H,9H2,(H,18
    ,20);
    GRCPKASYWFJZEJ-UHFFFAOYSA-N    		 Clc1cccc(CC(=O)Nc2cnc3ccccn23)c1; Clc1cc
    cc(c1)CC(=O)Nc1cnc2ccccn12; c1ccn2c(c1)n
    cc2NC(=O)Cc3cccc(c3)Cl    		 2-(3-chlorophenyl)-N-[(4R)-imidazo[1,2-a]pyridin-3-yl]acetamide
    29958
    NM1
    CHEMBL357057
    DB03076
    ZINC000003833854    		 2 C34 H37 N3 O7 S InChI=1S/C34H37N3O7S/c1-3
    5-34(40)27-15-11-14-26(20
    -27)22-37-31(24-44-29-18-
    9-4-10-19-29)33(39)32(38)
    30(23-43-28-16-7-3-8-17-2
    8)36(45(37,41)42)21-25-12
    -5-2-6-13-25/h2-20,30-33,
    38-39H,21-24H2,1H3,(H,35,
    40)/t30-,31-,32+,33+/m1/s
    1;
    CGBDAHCDSVOMCF-FYZVQMPESA-N    		 CNC(=O)c1cccc(c1)CN2C(C(C(C(N(S2(=O)=O)C
    c3ccccc3)COc4ccccc4)O)O)COc5ccccc5; CNC(
    =O)c1cccc(CN2[CH](COc3ccccc3)[CH](O)[CH]
    (O)[CH](COc4ccccc4)N(Cc5ccccc5)[S]2(=O)=
    O)c1; CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)
    [C@H](O)[C@@H](O)[C@@H](COc4ccccc4)N(Cc5
    ccccc5)[S]2(=O)=O)c1; CNC(=O)c1cccc(c1)C
    [N@@]2[C@@H]([C@@H]([C@H]([C@H]([N@](S2(
    =O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc
    5; O=S2(=O)N(C(C(O)C(O)C(N2Cc1cc(C(=O)NC
    )ccc1)COc3ccccc3)COc4ccccc4)Cc5ccccc5    		 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE;
    AHA047
    29959
    NM2
    ZINC000000395560    		 14 C7 H16 N O2 InChI=1S/C7H15NO2/c1-8(2,
    3)6-4-5-7(9)10/h4-6H2,1-3
    H3/p+1;
    JHPNVNIEXXLNTR-UHFFFAOYSA-O    		 C[N+](C)(C)CCCC(O)=O; C[N+](C)(C)CCCC(=O
    )O; O=C(O)CCC[N+](C)(C)C    		 3-CARBOXY-N,N,N-TRIMETHYLPROPAN-1-AMINIUM
    29960
    NM3
    ZINC000068268119    		 1 C8 H18 N O2 InChI=1S/C8H17NO2/c1-4-9(
    2,3)7-5-6-8(10)11/h4-7H2,
    1-3H3/p+1;
    ISMYCKWHOZKHNJ-UHFFFAOYSA-O    		 O=C(O)CCC[N+](C)(C)CC; CC[N+](C)(C)CCCC(
    O)=O; CC[N+](C)(C)CCCC(=O)O    		 ethyl-dimethyl-(4-oxidanyl-4-oxidanylidene-butyl)azanium
    29961
    NM4
    CHEMBL4579951    		 2 C25 H26 Cl N5 O2 InChI=1S/C25H26ClN5O2/c1-
    32-23-13-24(33-2)21(26)12
    -20(23)22-16-31-10-6-19(1
    1-25(31)29-22)30-9-5-18(1
    5-30)28-14-17-3-7-27-8-4-
    17/h3-4,6-8,10-13,16,18,2
    8H,5,9,14-15H2,1-2H3/t18-
    /m0/s1;
    YDTCRGKEOJGNHD-SFHVURJKSA-N    		 COc1cc(OC)c(cc1Cl)c2cn3ccc(cc3n2)N4CC[C@
    @H](C4)NCc5ccncc5; c1(OC)cc(OC)c(cc1Cl)c
    5nc4cc(N3CCC(NCc2ccncc2)C3)ccn4c5; COc1c
    c(c(cc1c2cn3ccc(cc3n2)N4CCC(C4)NCc5ccncc
    5)Cl)OC; COc1cc(OC)c(cc1Cl)c2cn3ccc(cc3n
    2)N4CC[CH](C4)NCc5ccncc5; COc1cc(c(cc1c2
    cn3ccc(cc3n2)N4CC[C@@H](C4)NCc5ccncc5)Cl
    )OC    		 (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine
    29962
    NM6
    ZINC000033922542    		 4 C11 H20 N2 O7 InChI=1S/C11H20N2O7/c1-4(
    10(12)17)19-9-7(13-5(2)15
    )11(18)20-6(3-14)8(9)16/h
    4,6-9,11,14,16,18H,3H2,1-
    2H3,(H2,12,17)(H,13,15)/t
    4-,6-,7-,8-,9-,11-/m1/s1;
    MLHXTMGNPGMLSD-YVNCZSHWSA-N    		 C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1
    NC(C)=O)C(N)=O; C[C@H](C(=O)N)O[C@@H]1[C
    @H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C;
    O=C(N)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C; C
    [C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](
    O)[C@@H]1NC(C)=O)C(N)=O; CC(C(=O)N)OC1C(
    C(OC(C1O)CO)O)NC(=O)C    		 2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucopyranose;
    (2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanamide;
    N-acetyl-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-beta-D-glucosamine;
    2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucose;
    2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-D-glucose;
    2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-glucose
    29963
    NM7
    CHEMBL257167
    DB17058
    ZINC000003960707    		 4 C12 H10 F N3 O2 S InChI=1S/C12H10FN3O2S/c13
    -7-3-1-6(2-4-7)9-5-8(10(1
    4)17)11(19-9)16-12(15)18/
    h1-5H,(H2,14,17)(H3,15,16
    ,18);
    SAYGKHKXGCPTLX-UHFFFAOYSA-N    		 O=C(Nc1sc(cc1C(=O)N)c2ccc(F)cc2)N; c1cc(
    ccc1c2cc(c(s2)NC(=O)N)C(=O)N)F; NC(=O)Nc
    1sc(cc1C(N)=O)c2ccc(F)cc2    		 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide
    29964
    NM8
    ZINC000098209234    		 1 C33 H29 F3 N4 O4 S InChI=1S/C33H29F3N4O4S/c1
    -2-39-10-12-40(13-11-39)1
    9-20-14-23(33(34,35)36)17
    -24(15-20)37-30(41)27-5-3
    -4-21-16-22(6-8-26(21)27)
    28-9-7-25(44-28)18-29-31(
    42)38-32(43)45-29/h3-9,14
    -18H,2,10-13,19H2,1H3,(H,
    37,41)(H,38,42,43)/b29-18
    -;
    QFKROKXEJOKXGQ-MIXAMLLLSA-N    		 CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3cccc4c3c
    cc(c4)c5ccc(o5)C=C6C(=O)NC(=O)S6)C(F)(F)
    F; CCN1CCN(CC1)Cc2cc(NC(=O)c3cccc4cc(ccc
    34)c5oc(cc5)C=C6SC(=O)NC6=O)cc(c2)C(F)(F
    )F; O=C1C(\SC(=O)N1)=C\c6oc(c5cc4cccc(C(
    =O)Nc2cc(cc(c2)CN3CCN(CC)CC3)C(F)(F)F)c4
    cc5)cc6; CCN1CCN(CC1)Cc2cc(NC(=O)c3cccc4
    cc(ccc34)c5oc(cc5)/C=C/6SC(=O)NC/6=O)cc(
    c2)C(F)(F)F; CCN1CCN(CC1)Cc2cc(cc(c2)NC(
    =O)c3cccc4c3ccc(c4)c5ccc(o5)/C=C\6/C(=O)
    NC(=O)S6)C(F)(F)F    		 6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide;
    (Z)-6-(5-((2,4-dioxothiazolidin-5-ylidene)methyl)furan-2-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-1-naphthamide
    29965
    NM9
    ZINC000060292646    		 3 C12 H22 N2 O7 InChI=1S/C12H22N2O7/c1-5(
    11(13)18)20-10-8(14-6(2)1
    6)12(19-3)21-7(4-15)9(10)
    17/h5,7-10,12,15,17H,4H2,
    1-3H3,(H2,13,18)(H,14,16)
    /t5-,7-,8-,9-,10-,12-/m1/
    s1;
    RDTUJRBFQHDOEJ-PKKPQKKZSA-N    		 C[C@H](C(=O)N)O[C@@H]1[C@H]([C@@H](O[C@@
    H]([C@H]1O)CO)OC)NC(=O)C; CO[CH]1O[CH](C
    O)[CH](O)[CH](O[CH](C)C(N)=O)[CH]1NC(C)=
    O; CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C
    @H](C)C(N)=O)[C@H]1NC(C)=O; CC(C(=O)N)OC
    1C(C(OC(C1O)CO)OC)NC(=O)C; O=C(N)C(OC1C(
    O)C(OC(OC)C1NC(=O)C)CO)C    		 methyl 2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucopyranoside;
    (2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]oxypropanamide;
    methyl 2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucoside;
    methyl 2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-D-glucoside;
    methyl 2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-glucoside
    29966
    NMA
    DB04241
    ZINC000002046989    		 1 C12 H19 N2 O7 P InChI=1S/C12H19N2O7P/c1-7
    -10(15)9(5-14-12(2,3)11(1
    6)17)8(4-13-7)6-21-22(18,
    19)20/h4,14-15H,5-6H2,1-3
    H3,(H,16,17)(H2,18,19,20);
    NHGDGJKONAZETF-UHFFFAOYSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CNC(C)(C)C(O)=O)c
    1O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)
    (C)C; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C)(C)
    C(=O)O)O    		 N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-2-METHYLALANINE;
    N-PYRIDOXYL-2-METHYLALANINE-5-PHOSPHATE
    29967
    NMB
    CHEMBL130998
    ZINC000003833860    		 2 C32 H34 N2 O6 S InChI=1S/C32H34N2O6S/c35-
    31-29(23-39-27-17-9-3-10-
    18-27)33(21-25-13-5-1-6-1
    4-25)41(37,38)34(22-26-15
    -7-2-8-16-26)30(32(31)36)
    24-40-28-19-11-4-12-20-28
    /h1-20,29-32,35-36H,21-24
    H2/t29-,30-,31+,32+/m1/s1;
    CAGHBXQSDLNCES-ZRTHHSRSSA-N    		 O=S2(=O)N(C(C(O)C(O)C(N2Cc1ccccc1)COc3cc
    ccc3)COc4ccccc4)Cc5ccccc5; c1ccc(cc1)C[N
    @@]2[C@@H]([C@@H]([C@H]([C@H]([N@](S2(=O
    )=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5;
    O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc
    3ccccc3)[S](=O)(=O)N(Cc4ccccc4)[C@@H]1CO
    c5ccccc5; O[CH]1[CH](O)[CH](COc2ccccc2)N
    (Cc3ccccc3)[S](=O)(=O)N(Cc4ccccc4)[CH]1C
    Oc5ccccc5; c1ccc(cc1)CN2C(C(C(C(N(S2(=O)
    =O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5    		 2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THIADIAZEPANE-4,5-DIOL
    29968
    NMC
    ZINC000005975845    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6(9)
    4-7-3-5-1-2-5/h5,7H,1-4H2
    ,(H,8,9);
    JOWMUWBEMDOCKB-UHFFFAOYSA-N    		 C1CC1CNCC(=O)O; O=C(O)CNCC1CC1; OC(=O)CN
    CC1CC1    		 N-CYCLOPROPYLMETHYL GLYCINE
    29969
    NMD
    CHEMBL303934
    DB03331
    ZINC000026189382    		 7 C30 H30 N6 O6 InChI=1S/C30H30N6O6/c1-40
    -20-10-19(11-21(12-20)41-
    2)29(39)35-24-26(38)23(14
    -37)42-30(24)36-16-34-25-
    27(32-15-33-28(25)36)31-1
    3-18-8-5-7-17-6-3-4-9-22(
    17)18/h3-12,15-16,23-24,2
    6,30,37-38H,13-14H2,1-2H3
    ,(H,35,39)(H,31,32,33)/t2
    3-,24-,26-,30-/m1/s1;
    OARVXDFNTLYMCJ-JVUUKAHWSA-N    		 COc1cc(OC)cc(c1)C(=O)N[CH]2[CH](O)[CH](C
    O)O[CH]2n3cnc4c(NCc5cccc6ccccc56)ncnc34;
    COc1cc(cc(c1)OC)C(=O)N[C@@H]2[C@@H]([C@
    H](O[C@H]2n3cnc4c3ncnc4NCc5cccc6c5cccc6)
    CO)O; COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C@H]
    (O)[C@@H](CO)O[C@H]2n3cnc4c(NCc5cccc6ccc
    cc56)ncnc34; COc1cc(cc(c1)OC)C(=O)NC2C(C
    (OC2n3cnc4c3ncnc4NCc5cccc6c5cccc6)CO)O;
    O=C(c1cc(OC)cc(OC)c1)NC6C(O)C(OC6n3cnc2c
    (ncnc23)NCc5c4ccccc4ccc5)CO    		 N-NAPHTHALEN-1-YLMETHYL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE
    29970
    NME
    CHEMBL43280
    DB01828    		 2 C H5 N InChI=1S/CH5N/c1-2/h2H2,1
    H3;
    BAVYZALUXZFZLV-UHFFFAOYSA-N    		 CN; NC METHYLAMINE
    29971
    NMF
    ZINC000095921270    		 2 C10 H15 F N2 O3 InChI=1S/C10H15FN2O3/c1-6
    -8(3-7(4-11)5-14)13(2)10(
    16)12-9(6)15/h7,14H,3-5H2
    ,1-2H3,(H,12,15,16)/t7-/m
    0/s1;
    OHXHFKXQCMBBKV-ZETCQYMHSA-N    		 CC1=C(N(C(=O)NC1=O)C)CC(CO)CF; CC1=C(N(C
    (=O)NC1=O)C)C[C@H](CO)CF; O=C1C(=C(N(C(=
    O)N1)C)CC(CF)CO)C; CN1C(=O)NC(=O)C(=C1C[
    C@H](CO)CF)C; CN1C(=O)NC(=O)C(=C1C[CH](C
    O)CF)C    		 6-[(2R)-2-(fluoromethyl)-3-hydroxy-propyl]-1,5-dimethyl-pyrimidine-2,4-dione
    29972
    NMG
    CHEMBL281593
    DB02751
    ZINC000000895314    		 37 C3 H7 N3 O2 InChI=1S/C3H7N3O2/c4-3(5)
    6-1-2(7)8/h1H2,(H,7,8)(H4
    ,4,5,6);
    BPMFZUMJYQTVII-UHFFFAOYSA-N    		 O=C(O)CNC(=[N@H])N; [H]/N=C(/N)\NCC(=O)O
    ; NC(=N)NCC(O)=O; [H]N=C(N)NCC(=O)O    		 GUANIDINO ACETATE;
    N-[AMINO(IMINO)METHYL]GLYCINE
    29973
    NMH    		 8 C8 H17 N O InChI=1S/C8H17NO/c1-3-4-5
    -6-8(2)9-7-10/h7-8H,3-6H2
    ,1-2H3,(H,9,10)/t8-/m1/s1;
    GFVRKPKAQHTAQK-MRVPVSSYSA-N    		 CCCCC[CH](C)NC=O; CCCCC[C@@H](C)NC=O; O=
    CNC(CCCCC)C; CCCCCC(C)NC=O    		 (R)-N-(1-METHYL-HEXYL)-FORMAMIDE
    29974
    NMI
    ZINC000000873830    		 1 C12 H13 N O2 InChI=1S/C12H13NO2/c1-13-
    8-9(6-7-12(14)15)10-4-2-3
    -5-11(10)13/h2-5,8H,6-7H2
    ,1H3,(H,14,15);
    VVKVBQDZJLGAFG-UHFFFAOYSA-N    		 O=C(O)CCc2c1ccccc1n(c2)C; Cn1cc(c2c1cccc
    2)CCC(=O)O; Cn1cc(CCC(O)=O)c2ccccc12    		 3-(1-methyl-1H-indol-3-yl)propanoic acid
    29975
    NMJ
    CHEMBL5198842
    ZINC000002570716    		 23 C5 H3 Cl N2 O2 InChI=1S/C5H3ClN2O2/c6-4-
    2-7-1-3(8-4)5(9)10/h1-2H,
    (H,9,10);
    KGGYMBKTQCLOTE-UHFFFAOYSA-N    		 c1c(C(O)=O)nc(cn1)Cl; c1c(nc(cn1)Cl)C(=O
    )O; OC(=O)c1cncc(Cl)n1    		 6-chloropyrazine-2-carboxylic acid
    29976
    NMK    		 0 C7 H17 N2 O2 InChI=1S/C7H16N2O2/c1-9-6
    (7(10)11)4-2-3-5-8/h6,9H,
    2-5,8H2,1H3,(H,10,11)/p+1
    /t6-/m0/s1;
    OLYPWXRMOFUVGH-LURJTMIESA-O    		 CN[C@@H](CCCC[NH3+])C(O)=O; CN[C@@H](CCC
    C[NH3+])C(=O)O; CNC(CCCC[NH3+])C(=O)O; C
    N[CH](CCCC[NH3+])C(O)=O    		 N-methyl Lysine
    29977
    NML
    CHEMBL11544
    ZINC000001587576    		 0 C3 H7 N O InChI=1S/C3H7NO/c1-3(5)4-
    2/h1-2H3,(H,4,5);
    OHLUUHNLEMFGTQ-UHFFFAOYSA-N    		 O=C(NC)C; CC(=O)NC; CNC(C)=O N-METHYLACETAMIDE
    29978
    NMM
    CHEMBL256147
    DB11815
    ZINC000001529776    		 7 C7 H16 N4 O2 InChI=1S/C7H16N4O2/c1-10-
    7(9)11-4-2-3-5(8)6(12)13/
    h5H,2-4,8H2,1H3,(H,12,13)
    (H3,9,10,11)/t5-/m0/s1;
    NTNWOCRCBQPEKQ-YFKPBYRVSA-N    		 CNC(=N)NCCC[C@H](N)C(O)=O; [H]N=C(NC)NCC
    CC(C(=O)O)N; O=C(O)C(N)CCCNC(=[N@H])NC;
    [H]/N=C(/NC)\NCCC[C@@H](C(=O)O)N; CNC(=N
    )NCCC[CH](N)C(O)=O    		 (2S)-2-amino-5-[(N-methylcarbamimidoyl)amino]pentanoic acid;
    L-NMMA
    29979
    NMN
    ZINC000004228273    		 100 C11 H16 N2 O8 P InChI=1S/C11H15N2O8P/c12-
    10(16)6-2-1-3-13(4-6)11-9
    (15)8(14)7(21-11)5-20-22(
    17,18)19/h1-4,7-9,11,14-1
    5H,5H2,(H3-,12,16,17,18,1
    9)/p+1/t7-,8-,9-,11-/m1/s
    1;
    DAYLJWODMCOQEW-TURQNECASA-O    		 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O
    )(O)=O)[C@@H](O)[C@H]2O; c1cc(c[n+](c1)C
    2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N; NC(=O)
    c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(O)=O)[C
    H](O)[CH]2O; c1cc(c[n+](c1)[C@H]2[C@@H](
    [C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N;
    O=C(c1ccc[n+](c1)C2OC(C(O)C2O)COP(=O)(O)
    O)N    		 BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE;
    NICOTINAMIDE MONONUCLEOTIDE
    29980
    NMO    		 0 N O InChI=1/HNO/c1-2/h1H;
    ODUCDPQEXGNKDN-UHFFFAOYAM    		 [N]=O NITROGEN MONOXIDE
    29981
    NMP
    DB04278
    ZINC000015677257    		 1 C17 H32 N6 O3 S InChI=1S/C17H32N6O3S/c1-1
    1(15(25)20-8-5-9-27)22-13
    (24)10-21-16(26)14(23-17(
    18)19)12-6-3-2-4-7-12/h11
    -12,14,27H,2-10H2,1H3,(H,
    20,25)(H,21,26)(H,22,24)(
    H4,18,19,23)/t11-,14+/m0/
    s1;
    YLLNYDDZOMCFDE-SMDDNHRTSA-N    		 C[CH](NC(=O)CNC(=O)[CH](NC(N)=N)C1CCCCC1
    )C(=O)NCCCS; C[C@@H](C(=O)NCCCS)NC(=O)CN
    C(=O)[C@@H](C1CCCCC1)NC(=N)N; C[C@H](NC(
    =O)CNC(=O)[C@H](NC(N)=N)C1CCCCC1)C(=O)NC
    CCS; CC(C(=O)NCCCS)NC(=O)CNC(=O)C(C1CCCC
    C1)NC(=N)N; O=C(NCCCS)C(NC(=O)CNC(=O)C(N
    C(=[N@H])N)C1CCCCC1)C    		 2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE
    29982
    NMQ
    DB08276    		 1 C9 H13 Be F3 N2 O9 P2 InChI=1S/C9H14N2O9P2.Be.3
    FH/c1-10(8-4-2-3-5-9(8)11
    (12)13)6-7-19-22(17,18)20
    -21(14,15)16;;;;/h2-5H,6-
    7H2,1H3,(H,17,18)(H2,14,1
    5,16);;3*1H/q;+3;;;/p-4;
    LIFJVXDWLUOXQS-UHFFFAOYSA-J    		 [Be-](OP(=O)(O)OP(=O)(O)OCCN(C)c1ccccc1[
    N+](=O)[O-])(F)(F)F; CN(CCO[P](O)(=O)O[P
    ](O)(=O)O[Be-](F)(F)F)c1ccccc1[N+]([O-])
    =O; CN(CCO[P@](O)(=O)O[P@@](O)(=O)O[Be-]
    (F)(F)F)c1ccccc1[N+]([O-])=O; [Be-](O[P@
    @](=O)(O)O[P@](=O)(O)OCC[N@@](C)c1ccccc1
    [N+](=O)[O-])(F)(F)F    		 N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE
    29983
    NMR    		 21 C6 H4 B Cl2 O2 InChI=1S/C6H4BCl2O2/c8-5-
    1-4(7(10)11)2-6(9)3-5/h1-
    3,10H;
    QFYDXKOJHIFUIC-UHFFFAOYSA-N    		 O[B](=O)c1cc(Cl)cc(Cl)c1; B(=O)(c1cc(cc(
    c1)Cl)Cl)O    		 [3,5-bis(chloranyl)phenyl]-oxidanyl-oxidanylidene-boron
    29984
    NMS
    ZINC000058638726    		 0 C13 H20 N3 O10 P InChI=1S/C13H20N3O10P/c1-
    6-3-16(13(20)15-11(6)19)1
    2-10(24-5-8(17)14-2)9(18)
    7(26-12)4-25-27(21,22)23/
    h3,7,9-10,12,18H,4-5H2,1-
    2H3,(H,14,17)(H,15,19,20)
    (H2,21,22,23)/t7-,9-,10-,
    12-/m1/s1;
    PQERMMDCFWNASH-UGKPPGOTSA-N    		 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)OCC(=O)NC; CC1=CN(C(=O)NC1=O)[C@H]2[C
    @@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OCC(=
    O)NC; CNC(=O)CO[CH]1[CH](O)[CH](CO[P](O)
    (O)=O)O[CH]1N2C=C(C)C(=O)NC2=O; CNC(=O)C
    O[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C
    @H]1N2C=C(C)C(=O)NC2=O; O=C1NC(=O)N(C=C1
    C)C2OC(C(O)C2OCC(=O)NC)COP(=O)(O)O    		 1-(O2-(2-METHYLAMINO-2-OXO-ETHYL)-O5-HYDROXYPHOSPHINYL-BETA-D-RIBOFURANOSYL)THYMINE
    29985
    NMT
    ZINC000098209235    		 0 C12 H20 N3 O10 P InChI=1S/C12H20N3O10P/c1-
    5-3-15(11(18)14-9(5)17)10
    -8(25-12(19)13-2)7(16)6(2
    4-10)4-23-26(20,21)22/h3,
    6-8,10,12-13,16,19H,4H2,1
    -2H3,(H,14,17,18)(H2,20,2
    1,22)/t6-,7-,8-,10-,12+/m
    1/s1;
    NBDRJSHPMIOFTH-REKNECKOSA-N    		 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)OC(NC)O; CN[CH](O)O[CH]1[CH](O)[CH](C
    O[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O; C
    N[C@@H](O)O[C@@H]1[C@H](O)[C@@H](CO[P](O
    )(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O; CC1=CN
    (C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2
    )COP(=O)(O)O)O)OC(NC)O; O=C1NC(=O)N(C=C1
    C)C2OC(C(O)C2OC(O)NC)COP(=O)(O)O    		 1-(O2-(METHYLCARBAMOYL)-O5-HYDROXYPHOSPHINYL-BETA-D-RIBOFURANOSYL)THYMINE
    29986
    NMU
    ZINC000005209166    		 2 C2 H6 N2 O InChI=1S/C2H6N2O/c1-4-2(3
    )5/h1H3,(H3,3,4,5);
    XGEGHDBEHXKFPX-UHFFFAOYSA-N    		 CNC(=O)N; O=C(N)NC; CNC(N)=O N-METHYLUREA
    29987
    NMV
    CHEMBL5290159    		 1 C14 H16 N4 O InChI=1S/C14H16N4O/c15-7-
    10-1-3-11(4-2-10)8-17-13-
    6-5-12(9-18-13)14(16)19/h
    1-6,9H,7-8,15H2,(H2,16,19
    )(H,17,18);
    GOGLJESHQNHTBF-UHFFFAOYSA-N    		 c1cc(ccc1CN)CNc2ccc(cn2)C(=O)N; NCc1ccc(
    CNc2ccc(cn2)C(N)=O)cc1    		 6-[[4-(aminomethyl)phenyl]methylamino]pyridine-3-carboxamide
    29988
    NMW    		 1 C23 H22 N2 O5 InChI=1S/C23H22N2O5/c1-29
    -20-10-14-7-9-25(23(28)17
    -6-5-16(26)11-19(17)27)22
    (15-4-3-8-24-13-15)18(14)
    12-21(20)30-2/h3-6,8,10-1
    3,22,26-27H,7,9H2,1-2H3/t
    22-/m1/s1;
    CLPZEFHDKKRVHY-JOCHJYFZSA-N    		 COc1cc2CCN([CH](c3cccnc3)c2cc1OC)C(=O)c4
    ccc(O)cc4O; COc1cc2CCN([C@H](c3cccnc3)c2
    cc1OC)C(=O)c4ccc(O)cc4O; COc1cc2c(cc1OC)
    C(N(CC2)C(=O)c3ccc(cc3O)O)c4cccnc4; COc1
    cc2c(cc1OC)[C@H](N(CC2)C(=O)c3ccc(cc3O)O
    )c4cccnc4    		 [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
    29989
    NMX
    DB04230
    ZINC000098209236    		 1 C22 H37 N8 O18 P3 InChI=1S/C22H37N8O18P3/c1
    -22(2,17(33)20(34)25-6-4-
    13(31)24-5-3-7-30(35)36)9
    -45-51(42,43)48-50(40,41)
    44-8-12-16(47-49(37,38)39
    )15(32)21(46-12)29-11-28-
    14-18(23)26-10-27-19(14)2
    9/h10-12,15-17,21,32-33H,
    3-9H2,1-2H3,(H,24,31)(H,2
    5,34)(H,40,41)(H,42,43)(H
    2,23,26,27)(H2,37,38,39)/
    t12-,15-,16-,17+,21-/m1/s
    1;
    PUGKTLRHGHIDCJ-GORZOVPNSA-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)NCCC[N+](=
    O)[O-])O; [O-][N+](=O)CCCNC(=O)CCNC(=O)C
    (O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cn
    c1c(ncnc12)N)C(O)C3OP(=O)(O)O; CC(C)(CO[
    P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)
    [C@@H](O)C(=O)NCCC(=O)NCCC[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)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCC[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)NCCC[N+](=O)[O-])O    		 NITROMETHYLDETHIA COENZYME A
    29990
    NMY
    CHEMBL184618
    DB00452
    ZINC000071928291    		 45 C23 H46 N6 O13 InChI=1S/C23H46N6O13/c24-
    2-7-13(32)15(34)10(28)21(
    37-7)40-18-6(27)1-5(26)12
    (31)20(18)42-23-17(36)19(
    9(4-30)39-23)41-22-11(29)
    16(35)14(33)8(3-25)38-22/
    h5-23,30-36H,1-4,24-29H2/
    t5-,6+,7-,8+,9-,10-,11-,1
    2+,13-,14-,15-,16-,17-,18
    -,19-,20-,21-,22-,23+/m1/
    s1;
    PGBHMTALBVVCIT-VCIWKGPPSA-N    		 C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3
    C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N
    ; NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH]
    (O)[CH]2O[CH]3O[CH](CO)[CH](O[CH]4O[CH](
    CN)[CH](O)[CH](O)[CH]4N)[CH]3O)[CH](N)[C
    H](O)[CH]1O; C1[C@H]([C@@H]([C@H]([C@@H]
    ([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@
    H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H
    ](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@
    H](O4)CN)O)O)N)O)O)N; NC[C@H]1O[C@H](O[C
    @@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[
    C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN
    )[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H](
    N)[C@@H](O)[C@@H]1O; O(C2C(OC1OC(CN)C(O)
    C(O)C1N)C(N)CC(N)C2O)C4OC(C(OC3OC(CN)C(O
    )C(O)C3N)C4O)CO    		 NEOMYCIN;
    MYCIFRADIN;
    NEOMAS;
    PIMAVECORT;
    VONAMYCIN
    29991
    NMZ
    ZINC000263621150    		 0 C27 H52 F N7 O14 InChI=1S/C27H52FN7O14/c28
    -13-10(4-30)44-25(14(33)1
    8(13)40)47-21-7(32)3-8(35
    -24(43)9(37)1-2-29)16(38)
    23(21)49-27-20(42)22(12(6
    -36)46-27)48-26-15(34)19(
    41)17(39)11(5-31)45-26/h7
    -23,25-27,36-42H,1-6,29-3
    4H2,(H,35,43)/t7-,8+,9-,1
    0+,11-,12+,13-,14+,15+,16
    -,17+,18-,19+,20+,21+,22+
    ,23+,25+,26+,27-/m0/s1;
    VWXJAOATJPQONW-MKAHEPKYSA-N    		 C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)
    CO)OC3C(C(C(C(O3)CN)O)O)N)O)OC4C(C(C(C(O
    4)CN)F)O)N)N; FC1C(O)C(N)C(OC1CN)OC4C(N)
    CC(NC(=O)C(O)CCN)C(O)C4OC3OC(C(OC2OC(CN)
    C(O)C(O)C2N)C3O)CO; C1[C@@H]([C@H]([C@@H
    ]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O)O[C@H
    ]2[C@@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@
    H]([C@H]([C@@H]([C@@H](O3)CN)O)O)N)O)O[C
    @@H]4[C@@H]([C@H]([C@H]([C@H](O4)CN)F)O)
    N)N; NCC[CH](O)C(=O)N[CH]1C[CH](N)[CH](O
    [CH]2O[CH](CN)[CH](F)[CH](O)[CH]2N)[CH](
    O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CN)[CH](
    O)[CH](O)[CH]4N)[CH]3O)[CH]1O; NCC[C@H](
    O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[
    C@H](CN)[C@H](F)[C@H](O)[C@H]2N)[C@H](O[
    C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN
    )[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H]1
    O    		 (2S)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-3-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy }-4-[(2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranosyl)oxy]-2-hydroxycyclohexyl}-2-hydroxybutanamide;
    1-N-[(S)-4-Amino-2-hydroxybutanoyl]-4'-deoxy-4'-fluoro-4'-epineomycin
    29992
    NN0    		 1 C21 H19 Cl N2 O5 InChI=1S/C21H19ClN2O5/c1-
    23-15-10-12(19(27)18-16(2
    5)7-4-8-17(18)26)14(22)9-
    13(15)20(28)24(21(23)29)1
    1-5-2-3-6-11/h4,7,9-11,25
    H,2-3,5-6,8H2,1H3;
    NXRNXJJBHSMWKA-UHFFFAOYSA-N    		 CN1c2cc(c(cc2C(=O)N(C1=O)C3CCCC3)Cl)C(=O
    )C4=C(C=CCC4=O)O; CN1C(=O)N(C2CCCC2)C(=O
    )c3cc(Cl)c(cc13)C(=O)C4=C(O)C=CCC4=O    		 6-chloranyl-3-cyclopentyl-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexa-1,3-dien-1-yl)carbonyl-quinazoline-2,4-dione
    29993
    NN1
    DB08277
    ZINC000100036563    		 1 C21 H27 Cl F N O4 S InChI=1S/C21H27ClFNO4S/c1
    -20(2,28-17-5-4-15(23)8-1
    6(17)22)19(25)24-18-13-6-
    12-7-14(18)11-21(9-12,10-
    13)29(3,26)27/h4-5,8,12-1
    4,18H,6-7,9-11H2,1-3H3,(H
    ,24,25)/t12-,13-,14+,18-,
    21-;
    ULLPKOZNMAWTIP-JGSHYQHOSA-N    		 CC(C)(C(=O)NC1[C@H]2CC3C[C@@H]1CC(C3)(C2
    )S(=O)(=O)C)Oc4ccc(cc4Cl)F; CC(C)(Oc1ccc
    (F)cc1Cl)C(=O)NC2[CH]3CC4C[CH]2CC(C4)(C3
    )[S](C)(=O)=O; CC(C)(Oc1ccc(F)cc1Cl)C(=O
    )NC2[C@H]3CC4C[C@@H]2CC(C4)(C3)[S](C)(=O
    )=O; CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)S(=
    O)(=O)C)Oc4ccc(cc4Cl)F; Fc4ccc(OC(C(=O)N
    C2C1CC3CC(C1)(CC2C3)S(=O)(=O)C)(C)C)c(Cl
    )c4    		 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE
    29994
    NN2
    CHEMBL372357
    DB08278
    ZINC000100036569    		 2 C21 H18 F N3 O4 S InChI=1S/C21H18FN3O4S/c22
    -13-7-8-16-14(11-13)19(26
    )18(21(27)25(16)10-9-12-5
    -6-12)20-23-15-3-1-2-4-17
    (15)30(28,29)24-20/h1-4,7
    -8,11-12,26H,5-6,9-10H2,(
    H,23,24);
    QEMCDXCXSVPAAB-UHFFFAOYSA-N    		 c1ccc2c(c1)N=C(NS2(=O)=O)C3=C(c4cc(ccc4N
    (C3=O)CCC5CC5)F)O; Fc3cc4C(O)=C(C2=Nc1c(
    cccc1)S(=O)(=O)N2)C(=O)N(c4cc3)CCC5CC5;
    OC1=C(C(=O)N(CCC2CC2)c3ccc(F)cc13)C4=Nc5
    ccccc5[S](=O)(=O)N4    		 1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE
    29995
    NN3
    CHEMBL561360
    DB08279
    ZINC000100036573    		 3 C22 H27 N O3 S InChI=1S/C22H27NO3S/c1-14
    (2)23(21(24)17-11-9-15(3)
    10-12-17)18-13-19(27-20(1
    8)22(25)26)16-7-5-4-6-8-1
    6/h4-8,13-15,17H,9-12H2,1
    -3H3,(H,25,26)/t15-,17-;
    RZXQBIKGWSLVEK-JCNLHEQBSA-N    		 CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)c3ccccc
    3)C(C)C; CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c
    2cc(sc2C(O)=O)c3ccccc3; CC(C)N(C(=O)[C@H
    ]1CC[C@H](C)CC1)c2cc(sc2C(O)=O)c3ccccc3;
    O=C(O)c2sc(cc2N(C(=O)C1CCC(C)CC1)C(C)C)
    c3ccccc3    		 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
    29996
    NN4
    DB08280
    ZINC000100036578    		 8 C22 H30 N2 O4 InChI=1S/C22H30N2O4/c1-21
    (2,28-17-6-4-16(27-3)5-7-
    17)20(26)24-18-14-8-13-9-
    15(18)12-22(10-13,11-14)1
    9(23)25/h4-7,13-15,18H,8-
    12H2,1-3H3,(H2,23,25)(H,2
    4,26)/t13-,14-,15+,18-,22
    -;
    MNVKIDPRYUGTTG-YINOZDTMSA-N    		 CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)C(=O)N)O
    c4ccc(cc4)OC; COc1ccc(OC(C)(C)C(=O)NC2[C
    H]3CC4C[CH]2CC(C4)(C3)C(N)=O)cc1; O=C(N)
    C14CC3CC(CC(C1)C3NC(=O)C(Oc2ccc(OC)cc2)(
    C)C)C4; CC(C)(C(=O)NC1[C@H]2CC3C[C@@H]1C
    C(C3)(C2)C(=O)N)Oc4ccc(cc4)OC; COc1ccc(O
    C(C)(C)C(=O)NC2[C@H]3CC4C[C@@H]2CC(C4)(C
    3)C(N)=O)cc1    		 (1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE
    29997
    NN5
    CHEMBL4646785    		 1 C25 H25 N5 O3 InChI=1S/C25H25N5O3/c1-16
    -13-20(14-17(2)23(16)31)1
    9-5-8-22-27-25(28-30(22)1
    5-19)26-21-6-3-18(4-7-21)
    24(32)29-9-11-33-12-10-29
    /h3-8,13-15,31H,9-12H2,1-
    2H3,(H,26,28);
    SBPRNAZJEHULEN-UHFFFAOYSA-N    		 Cc1cc(cc(c1O)C)c2ccc3nc(nn3c2)Nc4ccc(cc4
    )C(=O)N5CCOCC5; Cc1cc(cc(C)c1O)c2ccc3nc(
    Nc4ccc(cc4)C(=O)N5CCOCC5)nn3c2    		 [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone
    29998
    NN6
    CHEMBL3654198
    ZINC000203431621    		 1 C17 H14 F4 N4 O InChI=1S/C17H14F4N4O/c18-
    8-5-13(20)15(14(21)6-8)10
    -1-2-12(19)9-3-4-25(7-11(
    9)10)17(26)24-16(22)23/h1
    -2,5-6H,3-4,7H2,(H4,22,23
    ,24,26);
    YBJHLGWWZWMRCD-UHFFFAOYSA-N    		 c1cc(c2c(c1c3c(cc(cc3F)F)F)CN(CC2)C(=O)N
    =C(N)N)F; NC(N)=NC(=O)N1CCc2c(F)ccc(c2C1
    )c3c(F)cc(F)cc3F; N\C(N)=N/C(=O)N1CCc2c(
    C1)c(ccc2F)c1c(F)cc(F)cc1F    		 ~{N}-[azanyl(azanylidene)methylidene]-5-fluoranyl-8-[2,4,6-tris(fluoranyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide
    29999
    NN7
    CHEMBL3261407
    ZINC000043152877    		 1 C25 H27 F N4 O2 S InChI=1S/C25H27FN4O2S/c1-
    16-12-17(2)25(18(3)13-16)
    33(31,32)29-19(4)14-27-23
    -6-5-7-24-22(23)15-28-30(
    24)21-10-8-20(26)9-11-21/
    h5-13,15,19,27,29H,14H2,1
    -4H3/t19-/m0/s1;
    NMWIJNGJMPMFQG-IBGZPJMESA-N    		 O=S(=O)(c1c(cc(cc1C)C)C)NC(C)CNc2cccc3c2
    cnn3c4ccc(F)cc4; Cc1cc(c(c(c1)C)S(=O)(=O
    )NC(C)CNc2cccc3c2cnn3c4ccc(cc4)F)C; Cc1c
    c(c(c(c1)C)S(=O)(=O)N[C@@H](C)CNc2cccc3c
    2cnn3c4ccc(cc4)F)C; C[C@@H](CNc1cccc2n(n
    cc12)c3ccc(F)cc3)N[S](=O)(=O)c4c(C)cc(C)
    cc4C; C[CH](CNc1cccc2n(ncc12)c3ccc(F)cc3
    )N[S](=O)(=O)c4c(C)cc(C)cc4C    		 N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide
    30000
    NN8    		 2 C23 H22 N2 O5 InChI=1S/C23H22N2O5/c1-29
    -20-10-14-7-9-25(23(28)17
    -6-5-16(26)11-19(17)27)22
    (15-4-3-8-24-13-15)18(14)
    12-21(20)30-2/h3-6,8,10-1
    3,22,26-27H,7,9H2,1-2H3/t
    22-/m0/s1;
    CLPZEFHDKKRVHY-QFIPXVFZSA-N    		 COc1cc2CCN([CH](c3cccnc3)c2cc1OC)C(=O)c4
    ccc(O)cc4O; COc1cc2c(cc1OC)C(N(CC2)C(=O)
    c3ccc(cc3O)O)c4cccnc4; COc1cc2CCN([C@@H]
    (c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O; COc
    1cc2c(cc1OC)[C@@H](N(CC2)C(=O)c3ccc(cc3O
    )O)c4cccnc4    		 [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
    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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