Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

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

    • << < 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    30201
    N4F    		 1 C9 H12 N2 O S InChI=1S/C9H12N2OS/c1-2-9
    (12)11-4-3-7-8(5-11)13-6-
    10-7/h6H,2-5H2,1H3;
    AIGPRWNLVUWLJG-UHFFFAOYSA-N    		 CCC(=O)N1CCc2ncsc2C1; CCC(=O)N1CCc2c(scn
    2)C1    		 1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one
    30202
    N4I
    ZINC000098209204    		 2 C26 H27 F3 N4 O4 S InChI=1S/C26H27F3N4O4S/c2
    7-26(28,29)20-8-4-17(5-9-
    20)16-33(38(36,37)22-10-6
    -19(7-11-22)25(30)35)24-1
    5-31-14-23(24)32-13-18-2-
    1-3-21(34)12-18/h1-12,23-
    24,31-32,34H,13-16H2,(H2,
    30,35)/t23-,24-/m0/s1;
    ZYWFLXMDPHUHGO-ZEQRLZLVSA-N    		 NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)
    C(F)(F)F)[C@H]3CNC[C@@H]3NCc4cccc(O)c4;
    c1cc(cc(c1)O)CN[C@H]2CNC[C@@H]2N(Cc3ccc(
    cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N;
    c1cc(cc(c1)O)CNC2CNCC2N(Cc3ccc(cc3)C(F)(
    F)F)S(=O)(=O)c4ccc(cc4)C(=O)N; NC(=O)c1c
    cc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)
    [CH]3CNC[CH]3NCc4cccc(O)c4; O=S(=O)(N(C2
    C(NCc1cccc(O)c1)CNC2)Cc3ccc(cc3)C(F)(F)F
    )c4ccc(C(=O)N)cc4    		 4-({(3S,4S)-4-[(3-hydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
    30203
    N4K
    CHEMBL4639413    		 2 C27 H32 N4 O2 S InChI=1S/C27H32N4O2S/c1-3
    0-24-11-16-34-26(24)17-25
    (30)27-29-23(19-3-2-4-19)
    18-31(27)14-15-32-20-5-7-
    21(8-6-20)33-22-9-12-28-1
    3-10-22/h5-8,11,16-19,22,
    28H,2-4,9-10,12-15H2,1H3;
    NQNCYOLLDZOUKP-UHFFFAOYSA-N    		 Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(cc4)OC5CCN
    CC5)C6CCC6; Cn1c2ccsc2cc1c3nc(cn3CCOc4cc
    c(OC5CCNCC5)cc4)C6CCC6    		 5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole
    30204
    N4L    		 1 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-13
    -6-5-7-15-19(13)14(12-18(
    23)22-15)20(24)21-10-11-2
    6-17-9-4-3-8-16(17)25-2/h
    3-9,12H,10-11H2,1-2H3,(H,
    21,24)(H,22,23);
    FVKXXNFROYGAEF-UHFFFAOYSA-N    		 Cc1cccc2c1C(=CC(=O)N2)C(=O)NCCOc3ccccc3O
    C; COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3cccc(C
    )c23; COc1ccccc1OCCNC(=O)C1=CC(=O)Nc2ccc
    c(C)c21    		 N-[2-(2-methoxyphenoxy)ethyl]-5-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
    30205
    N4M
    ZINC000098209205    		 2 C30 H45 N6 O16 P InChI=1S/C30H45N6O16P/c1-
    12(21-13(2)33-26-22(34-21
    )27(44)36-30(31)35-26)32-
    15-5-3-14(4-6-15)9-16(37)
    23(41)17(38)10-49-29-25(4
    3)24(42)19(51-29)11-50-53
    (47,48)52-18(28(45)46)7-8
    -20(39)40/h3-6,12-13,16-1
    9,21,23-25,29,32,34,37-38
    ,41-43H,7-11H2,1-2H3,(H,3
    9,40)(H,45,46)(H,47,48)(H
    4,31,33,35,36,44)/t12-,13
    +,16+,17-,18-,19-,21+,23-
    ,24-,25-,29+/m1/s1;
    SCBIBGUJSMHIAI-FQVOATFZSA-N    		 CC1C(NC2=C(N1)NC(=NC2=O)N)C(C)Nc3ccc(cc3
    )CC(C(C(COC4C(C(C(O4)COP(=O)(O)OC(CCC(=O
    )O)C(=O)O)O)O)O)O)O; C[CH](Nc1ccc(C[CH](
    O)[CH](O)[CH](O)CO[CH]2O[CH](CO[P](O)(=O
    )O[CH](CCC(O)=O)C(O)=O)[CH](O)[CH]2O)cc1
    )[CH]3NC4=C(N[CH]3C)NC(=NC4=O)N; C[C@@H]
    (Nc1ccc(C[C@H](O)[C@@H](O)[C@H](O)CO[C@H
    ]2O[C@H](CO[P](O)(=O)O[C@H](CCC(O)=O)C(O
    )=O)[C@@H](O)[C@H]2O)cc1)[C@@H]3NC4=C(N[
    C@H]3C)NC(=NC4=O)N; O=C2N=C(N)NC=1NC(C)C
    (NC=12)C(Nc3ccc(cc3)CC(O)C(O)C(O)COC4OC(
    C(O)C4O)COP(=O)(OC(C(=O)O)CCC(=O)O)O)C;
    C[C@H]1[C@@H](NC2=C(N1)NC(=NC2=O)N)[C@@H
    ](C)Nc3ccc(cc3)C[C@@H]([C@H]([C@@H](CO[C
    @@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[
    C@H](CCC(=O)O)C(=O)O)O)O)O)O)O    		 1-[4-({(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-O-{5-O-[(R)-{[(1R)-1,3-dicarboxypropyl]oxy}(hydroxy)phosphoryl]-alpha-D-ribofuranosyl}-D-xylitol;
    Tetrahydromethanopterin
    30206
    N4N
    CHEMBL4647986
    ZINC000000088261    		 3 C15 H11 N3 O2 S InChI=1S/C15H11N3O2S/c19-
    14(20)10-4-3-5-11(8-10)17
    -15-18-13(9-21-15)12-6-1-
    2-7-16-12/h1-9H,(H,17,18)
    (H,19,20);
    AHNQVGWWBKRTON-UHFFFAOYSA-N    		 OC(=O)c1cccc(Nc2scc(n2)c3ccccn3)c1; c1cc
    nc(c1)c2csc(n2)Nc3cccc(c3)C(=O)O    		 3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
    30207
    N4O
    ZINC000030729405    		 1 C4 H9 O6 P InChI=1S/C4H9O6P/c1-3(5)4
    (6)2-10-11(7,8)9/h4,6H,2H
    2,1H3,(H2,7,8,9)/t4-/m1/s
    1;
    OKYHYXLCTGGOLM-SCSAIBSYSA-N    		 CC(=O)C(COP(=O)(O)O)O; CC(=O)[C@H](O)CO[
    P](O)(O)=O; CC(=O)[CH](O)CO[P](O)(O)=O;
    CC(=O)[C@@H](COP(=O)(O)O)O; O=P(O)(O)OCC
    (O)C(C)=O    		 (2R)-2-hydroxy-3-oxobutyl dihydrogen phosphate
    30208
    N4P    		 15 C10 H26 N4 InChI=1S/C10H26N4/c11-5-1
    -2-8-14(9-3-6-12)10-4-7-1
    3/h1-13H2;
    CAARYRKDWMNHCB-UHFFFAOYSA-N    		 C(CCN(CCCN)CCCN)CN; NCCCCN(CCCN)CCCN N,N-bis(3-aminopropyl)butane-1,4-diamine;
    N4-aminopropylspermidine
    30209
    N4Q
    CHEMBL4441577    		 1 C22 H20 N2 O3 InChI=1S/C22H20N2O3/c1-25
    -18-7-4-15(5-8-18)21-14-2
    4-13-16(6-9-22(24)23-21)1
    7-10-19(26-2)12-20(11-17)
    27-3/h4-14H,1-3H3;
    IHJONSSVOHRQHD-UHFFFAOYSA-N    		 COc1ccc(cc1)c2cn3cc(ccc3n2)c4cc(cc(c4)OC
    )OC; COc1ccc(cc1)c2cn3cc(ccc3n2)c4cc(OC)
    cc(OC)c4    		 6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine
    30210
    N4R
    CHEMBL2179618
    ZINC000095573398    		 5 C19 H23 N3 O3 InChI=1S/C19H23N3O3/c1-2-
    3-13-22(19(24)20-17-7-5-4
    -6-8-17)14-15-9-11-16(12-
    10-15)18(23)21-25/h4-12,2
    5H,2-3,13-14H2,1H3,(H,20,
    24)(H,21,23);
    JZWXMCPARMXZQV-UHFFFAOYSA-N    		 CCCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Nc2ccccc2 NEXTURASTAT A
    30211
    N4S
    ZINC000098209206    		 0 C19 H37 N6 O7 P InChI=1S/C19H37N6O7P/c20-
    6-3-9-21-7-1-2-8-22-10-4-
    11-23-17-5-12-25(19(27)24
    -17)18-13-15(26)16(32-18)
    14-31-33(28,29)30/h5,12,1
    5-16,18,21-22,26H,1-4,6-1
    1,13-14,20H2,(H,23,24,27)
    (H2,28,29,30)/t15-,16+,18
    +/m0/s1;
    BLNZPBQNKBWMDS-LZLYRXPVSA-N    		 O=P(O)(O)OCC2OC(N1C(=O)N=C(NCCCNCCCCNCCC
    N)C=C1)CC2O; C1[C@@H]([C@H](O[C@H]1N2C=C
    C(=NC2=O)NCCCNCCCCNCCCN)COP(=O)(O)O)O; N
    CCCNCCCCNCCCNC1=NC(=O)N(C=C1)[C@H]2C[C@H
    ](O)[C@@H](CO[P](O)(O)=O)O2; C1C(C(OC1N2
    C=CC(=NC2=O)NCCCNCCCCNCCCN)COP(=O)(O)O)O
    ; NCCCNCCCCNCCCNC1=NC(=O)N(C=C1)[CH]2C[C
    H](O)[CH](CO[P](O)(O)=O)O2    		 N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2'-deoxycytidine 5'-(dihydrogen phosphate)
    30212
    N4T
    CHEMBL204459
    DB08244
    ZINC000013982540    		 2 C21 H20 F2 N2 O InChI=1S/C21H20F2N2O/c22-
    16-8-9-18(23)17(11-16)15-
    10-19(13-4-2-1-3-5-13)25(
    12-15)21(26)20(24)14-6-7-
    14/h1-5,8-11,14,19-20H,6-
    7,12,24H2/t19-,20-/m0/s1;
    VCOUEHUEFUDZIS-PMACEKPBSA-N    		 N[CH](C1CC1)C(=O)N2CC(=C[CH]2c3ccccc3)c4
    cc(F)ccc4F; O=C(N2CC(=CC2c1ccccc1)c3cc(F
    )ccc3F)C(N)C4CC4; N[C@@H](C1CC1)C(=O)N2C
    C(=C[C@H]2c3ccccc3)c4cc(F)ccc4F; c1ccc(c
    c1)[C@@H]2C=C(CN2C(=O)[C@H](C3CC3)N)c4cc
    (ccc4F)F; c1ccc(cc1)C2C=C(CN2C(=O)C(C3CC
    3)N)c4cc(ccc4F)F    		 (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE
    30213
    N4U    		 1 C8 H11 N3 O InChI=1S/C8H11N3O/c1-3-8(
    12)11-7-4-9-6(2)10-5-7/h4
    -5H,3H2,1-2H3,(H,11,12);
    FGDIXUKKWMCJCI-UHFFFAOYSA-N    		 CCC(=O)Nc1cnc(C)nc1; CCC(=O)Nc1cnc(nc1)C ~{N}-(2-methylpyrimidin-5-yl)propanamide
    30214
    N4W
    CHEMBL4531049    		 2 C23 H20 Cl N5 O2 S InChI=1S/C23H20ClN5O2S/c1
    -32(30,31)18-9-10-19(21(1
    5-18)29-23-26-12-5-13-27-
    23)28-22(20-8-2-3-11-25-2
    0)16-6-4-7-17(24)14-16/h2
    -15,22,28H,1H3,(H,26,27,2
    9)/t22-/m0/s1;
    JZZKDASEJHKEGM-QFIPXVFZSA-N    		 C[S](=O)(=O)c1ccc(N[CH](c2cccc(Cl)c2)c3c
    cccn3)c(Nc4ncccn4)c1; CS(=O)(=O)c1ccc(c(
    c1)Nc2ncccn2)NC(c3cccc(c3)Cl)c4ccccn4; C
    S(=O)(=O)c1ccc(c(c1)Nc2ncccn2)N[C@@H](c3
    cccc(c3)Cl)c4ccccn4; C[S](=O)(=O)c1ccc(N
    [C@@H](c2cccc(Cl)c2)c3ccccn3)c(Nc4ncccn4
    )c1    		 ~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine
    30215
    N4X
    CHEMBL5280447    		 3 C18 H21 N3 O InChI=1S/C18H21N3O/c1-18(
    2)13-20(17(19)22)15-10-6-
    7-11-16(15)21(18)12-14-8-
    4-3-5-9-14/h3-11H,12-13H2
    ,1-2H3,(H2,19,22);
    FMYXSWJEOXUWRT-UHFFFAOYSA-N    		 CC1(CN(c2ccccc2N1Cc3ccccc3)C(=O)N)C; CC1
    (C)CN(C(N)=O)c2ccccc2N1Cc3ccccc3    		 3,3-dimethyl-4-(phenylmethyl)-2~{H}-quinoxaline-1-carboxamide
    30216
    N4Z
    CHEMBL4446126    		 2 C28 H27 Cl F2 N8 O5 S InChI=1S/C28H27ClF2N8O5S/
    c1-42-27-37-25(36-26(38-2
    7)39-13-11-32-12-14-39)35
    -20-15-16(45(2,40)41)8-9-
    19(20)34-22(23-18(29)6-4-
    10-33-23)17-5-3-7-21-24(1
    7)44-28(30,31)43-21/h3-10
    ,15,22,32,34H,11-14H2,1-2
    H3,(H,35,36,37,38)/t22-/m
    0/s1;
    QJIMSJUUARCROQ-QFIPXVFZSA-N    		 COc1nc(nc(n1)N2CCNCC2)Nc3cc(ccc3NC(c4ccc
    c5c4OC(O5)(F)F)c6c(cccn6)Cl)S(=O)(=O)C;
    COc1nc(Nc2cc(ccc2N[CH](c3cccc4OC(F)(F)Oc
    34)c5ncccc5Cl)[S](C)(=O)=O)nc(n1)N6CCNCC
    6; COc1nc(nc(n1)N2CCNCC2)Nc3cc(ccc3N[C@@
    H](c4cccc5c4OC(O5)(F)F)c6c(cccn6)Cl)S(=O
    )(=O)C; COc1nc(Nc2cc(ccc2N[C@@H](c3cccc4
    OC(F)(F)Oc34)c5ncccc5Cl)[S](C)(=O)=O)nc(
    n1)N6CCNCC6    		 ~{N}1-[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]-~{N}2-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonyl-benzene-1,2-diamine
    30217
    N50
    ZINC000095921341    		 2 C11 H16 N2 O4 InChI=1S/C11H16N2O4/c1-7-
    9(4-8(5-14)6-15)12-11(17-
    3)13-10(7)16-2/h4,14-15H,
    5-6H2,1-3H3;
    YLFWDZOXQQHLDL-UHFFFAOYSA-N    		 Cc1c(nc(nc1OC)OC)C=C(CO)CO; COc1nc(OC)c(
    C)c(C=C(CO)CO)n1; O(c1nc(\C=C(/CO)CO)c(c
    (OC)n1)C)C    		 2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]propane-1,3-diol
    30218
    N51
    CHEMBL4446338    		 2 C31 H29 N7 O2 InChI=1S/C31H29N7O2/c1-38
    (2)16-6-11-30(39)36-22-14
    -12-21(13-15-22)31(40)37-
    24-8-5-7-23(17-24)35-29-1
    8-28(33-20-34-29)26-19-32
    -27-10-4-3-9-25(26)27/h3-
    15,17-20,32H,16H2,1-2H3,(
    H,36,39)(H,37,40)(H,33,34
    ,35)/b11-6+;
    MJJJRRMQCUUKEO-IZZDOVSWSA-N    		 CN(C)C/C=C/C(=O)Nc1ccc(cc1)C(=O)Nc2cccc(
    c2)Nc3cc(ncn3)c4c[nH]c5c4cccc5; N(C([C@H
    ]=CCN(C)C)=O)c1ccc(cc1)C(=O)Nc5cc(Nc2cc(
    ncn2)c4cnc3c4cccc3)ccc5; CN(C)CC=CC(=O)N
    c1ccc(cc1)C(=O)Nc2cccc(c2)Nc3cc(ncn3)c4c
    [nH]c5c4cccc5; CN(C)C\C=C\C(=O)Nc1ccc(cc
    1)C(=O)Nc2cccc(Nc3cc(ncn3)c4c[nH]c5ccccc
    45)c2; CN(C)CC=CC(=O)Nc1ccc(cc1)C(=O)Nc2
    cccc(Nc3cc(ncn3)c4c[nH]c5ccccc45)c2    		 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide
    30219
    N52    		 1 C5 H11 O8 P InChI=1S/C5H11O8P/c1-3(6)
    5(9,4(7)8)2-13-14(10,11)1
    2/h4,7-9H,2H2,1H3,(H2,10,
    11,12)/t5-/m0/s1;
    IYNPDRWOJYWTNN-YFKPBYRVSA-N    		 CC(=O)[C@@](O)(CO[P](O)(O)=O)C(O)O; O=P(
    O)(O)OCC(O)(C(O)O)C(C)=O; CC(=O)C(COP(=O
    )(O)O)(C(O)O)O; CC(=O)[C](O)(CO[P](O)(O)
    =O)C(O)O    		 (2R)-2-(dihydroxymethyl)-2-hydroxy-3-oxobutyl dihydrogen phosphate
    30220
    N53
    CHEMBL2064557
    ZINC000084757268    		 1 C33 H36 N6 O3 InChI=1S/C33H36N6O3/c1-33
    (2)29-28(22-39(33)32(41)3
    8-18-17-37(3)21-25(38)19-
    23-11-6-4-7-12-23)30(36-3
    5-29)34-31(40)24-13-10-16
    -27(20-24)42-26-14-8-5-9-
    15-26/h4-16,20,25H,17-19,
    21-22H2,1-3H3,(H2,34,35,3
    6,40)/t25-/m0/s1;
    VGRHRLOVUZTBHT-VWLOTQADSA-N    		 CN1CCN([CH](C1)Cc2ccccc2)C(=O)N3Cc4c([nH
    ]nc4C3(C)C)NC(=O)c5cccc(Oc6ccccc6)c5; CN
    1CCN([C@H](C1)Cc2ccccc2)C(=O)N3Cc4c([nH]
    nc4C3(C)C)NC(=O)c5cccc(Oc6ccccc6)c5; CC1
    (c2c(c([nH]n2)NC(=O)c3cccc(c3)Oc4ccccc4)
    CN1C(=O)N5CCN(C[C@@H]5Cc6ccccc6)C)C; CC1
    (c2c(c([nH]n2)NC(=O)c3cccc(c3)Oc4ccccc4)
    CN1C(=O)N5CCN(CC5Cc6ccccc6)C)C; O=C(c2cc
    cc(Oc1ccccc1)c2)Nc3c6c(nn3)C(N(C(=O)N5C(
    Cc4ccccc4)CN(C)CC5)C6)(C)C    		 N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)piperazin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-phenoxy-benzamide
    30221
    N55    		 1 C18 H15 Cl N2 O InChI=1S/C18H15ClN2O/c1-2
    -17(21-10-9-20-12-21)14-5
    -3-13(4-6-14)15-7-8-18(22
    )16(19)11-15/h2-12,17,22H
    ,1H2/t17-/m1/s1;
    BOCKNSHTLMSFKF-QGZVFWFLSA-N    		 C=CC(c1ccc(cc1)c2ccc(c(c2)Cl)O)n3ccnc3;
    Oc1ccc(cc1Cl)c2ccc(cc2)[CH](C=C)n3ccnc3;
    Oc1ccc(cc1Cl)c2ccc(cc2)[C@@H](C=C)n3ccn
    c3; C=C[C@H](c1ccc(cc1)c2ccc(c(c2)Cl)O)n
    3ccnc3    		 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol
    30222
    N56
    CHEMBL3953659
    ZINC000584905777    		 1 C18 H18 Cl3 N5 InChI=1S/C18H18Cl3N5/c19-
    12-6-11(7-13(20)8-12)9-22
    -14-2-1-5-26(10-14)18-23-
    15-3-4-16(21)24-17(15)25-
    18/h3-4,6-8,14,22H,1-2,5,
    9-10H2,(H,23,24,25)/t14-/
    m0/s1;
    ALKJREGOUJGYEK-AWEZNQCLSA-N    		 c1cc(nc2c1[nH]c(n2)N3CCC[C@@H](C3)NCc4cc
    (cc(c4)Cl)Cl)Cl; Clc1cc(Cl)cc(c1)CNC2CCC
    N(C2)c3nc4c(n3)nc(cc4)Cl; Clc1cc(Cl)cc(C
    N[C@H]2CCCN(C2)c3[nH]c4ccc(Cl)nc4n3)c1;
    c1cc(nc2c1[nH]c(n2)N3CCCC(C3)NCc4cc(cc(c
    4)Cl)Cl)Cl; Clc1cc(Cl)cc(CN[CH]2CCCN(C2)
    c3[nH]c4ccc(Cl)nc4n3)c1    		 (3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichlorophenyl)methyl]piperidin-3-amine
    30223
    N57    		 2 C24 H49 N O8 InChI=1S/C24H49NO8/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-18(27)20(28)17(25)16-3
    2-24-23(31)22(30)21(29)19
    (15-26)33-24/h17-24,26-31
    H,2-16,25H2,1H3/t17-,18+,
    19+,20-,21-,22-,23+,24-/m
    0/s1;
    CBKONJDETAETLR-MKQNOXKVSA-N    		 CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](N)CO[CH
    ]1O[CH](CO)[CH](O)[CH](O)[CH]1O; CCCCCCC
    CCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@H
    ]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O; CCC
    CCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O
    )N)O)O; CCCCCCCCCCCCCC[C@H]([C@H]([C@H](
    CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)
    O)O)O)N)O)O; CCCCCCCCCCCCCCC(C(O)C(COC1O
    C(CO)C(O)C(C1O)O)N)O    		 (2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl alpha-D-galactopyranoside
    30224
    N58
    CHEMBL41723
    ZINC000013442545    		 1 C20 H23 N5 O S InChI=1S/C20H23N5OS/c1-20
    (2,3)17-13-18(25(4)24-17)
    23-19(26)22-14-5-7-15(8-6
    -14)27-16-9-11-21-12-10-1
    6/h5-13H,1-4H3,(H2,22,23,
    26);
    FDHKHZIFBOZGKU-UHFFFAOYSA-N    		 O=C(Nc1cc(nn1C)C(C)(C)C)Nc3ccc(Sc2ccncc2
    )cc3; Cn1nc(cc1NC(=O)Nc2ccc(Sc3ccncc3)cc
    2)C(C)(C)C; CC(C)(C)c1cc(n(n1)C)NC(=O)Nc
    2ccc(cc2)Sc3ccncc3    		 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-ylsulfanyl)phenyl]urea
    30225
    N59
    ZINC000032961714    		 1 C23 H21 Cl F N3 O4 S InChI=1S/C23H21ClFN3O4S/c
    24-17-3-1-5-19(14-17)27-9
    -11-28(12-10-27)22-8-7-16
    (23(29)30)13-21(22)26-33(
    31,32)20-6-2-4-18(25)15-2
    0/h1-8,13-15,26H,9-12H2,(
    H,29,30);
    FMGVTNRFSIQSCI-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)N2CCN(CC2)c3ccc(cc3NS(=O)(
    =O)c4cccc(c4)F)C(=O)O; OC(=O)c1ccc(N2CCN
    (CC2)c3cccc(Cl)c3)c(N[S](=O)(=O)c4cccc(F
    )c4)c1    		 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
    30226
    N5A
    CHEMBL129903
    ZINC000012405551    		 3 C12 H17 N7 O4 InChI=1S/C12H17N7O4/c13-1
    -2-15-11(22)8-6(20)7(21)1
    2(23-8)19-4-18-5-9(14)16-
    3-17-10(5)19/h3-4,6-8,12,
    20-21H,1-2,13H2,(H,15,22)
    (H2,14,16,17)/t6-,7+,8-,1
    2+/m0/s1;
    XZUQLQNOMFGRFJ-FLNNQWSLSA-N    		 NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23; O=C(NCCN)C3OC(n2cnc1c(n
    cnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@H]
    3[C@@H]([C@@H]([C@H](O3)C(=O)NCCN)O)O)N;
    NCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc
    3c(N)ncnc23; c1nc(c2c(n1)n(cn2)C3C(C(C(O
    3)C(=O)NCCN)O)O)N    		 5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE;
    (2S,3S,4R,5R)-N-(2-AMINOETHYL)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE
    30227
    N5B
    CHEMBL324942
    DB02647    		 1 C13 H13 N3 O InChI=1S/C13H13N3O/c17-13
    (10-4-2-1-3-5-10)14-12-8-
    11(15-16-12)9-6-7-9/h1-5,
    8-9H,6-7H2,(H2,14,15,16,1
    7);
    LUCORKWTQSQFFU-UHFFFAOYSA-N    		 O=C(Nc1cc(nn1)C2CC2)c3ccccc3; c1ccc(cc1)
    C(=O)Nc2cc(n[nH]2)C3CC3; O=C(Nc1[nH]nc(c
    1)C2CC2)c3ccccc3    		 N-(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)BENZAMIDE
    30228
    N5C
    CHEMBL609725
    ZINC000044220689    		 1 C9 H15 N4 O16 P3 InChI=1S/C9H15N4O16P3/c10
    -7-3(13(17)18)1-12(9(16)1
    1-7)8-6(15)5(14)4(27-8)2-
    26-31(22,23)29-32(24,25)2
    8-30(19,20)21/h1,4-6,8,14
    -15H,2H2,(H,22,23)(H,24,2
    5)(H2,10,11,16)(H2,19,20,
    21)/t4-,5-,6-,8-/m1/s1;
    FDSJHYVWUMETJX-UAKXSSHOSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O
    )N=C(N)C([N+]([O-])=O)=C1)C(O)C2O; NC1=N
    C(=O)N(C=C1[N+]([O-])=O)[C@@H]2O[C@H](CO
    [P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@
    @H](O)[C@H]2O; C1=C(C(=NC(=O)N1[C@H]2[C@
    @H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](
    =O)(O)OP(=O)(O)O)O)O)N)[N+](=O)[O-]; NC1
    =NC(=O)N(C=C1[N+]([O-])=O)[CH]2O[CH](CO[
    P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)
    [CH]2O; C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N)[N+](=O)[
    O-]    		 5-nitrocytidine 5'-(tetrahydrogen triphosphate)
    30229
    N5D
    ZINC000056342610    		 1 C13 H16 N6 O3 InChI=1S/C13H16N6O3/c1-8-
    4-11(18-22-8)17-13(21)16-
    10-5-14-19(6-10)7-12(20)1
    5-9-2-3-9/h4-6,9H,2-3,7H2
    ,1H3,(H,15,20)(H2,16,17,1
    8,21);
    FKXAIMDAHQONDI-UHFFFAOYSA-N    		 Cc1cc(no1)NC(=O)Nc2cnn(c2)CC(=O)NC3CC3;
    N(c1cn(nc1)CC(NC2CC2)=O)C(Nc3cc(C)on3)=O
    ; Cc1onc(NC(=O)Nc2cnn(CC(=O)NC3CC3)c2)c1    		 N-cyclopropyl-2-(4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}-1H-pyrazol-1-yl)acetamide
    30230
    N5F
    ZINC000058650927    		 2 C14 H21 N2 O9 P InChI=1S/C14H21N2O9P/c1-8
    -13(19)10(9(5-15-8)7-25-2
    6(22,23)24)6-16-11(14(20)
    21)3-2-4-12(17)18/h5,11,1
    6,19H,2-4,6-7H2,1H3,(H,17
    ,18)(H,20,21)(H2,22,23,24
    )/t11-/m0/s1;
    VAICOQQXLDOKQG-NSHDSACASA-N    		 O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCC
    (=O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]
    (CCCC(=O)O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O
    )(O)O)CNC(CCCC(=O)O)C(=O)O)O; Cc1ncc(CO[
    P](O)(O)=O)c(CN[C@@H](CCCC(O)=O)C(O)=O)c
    1O; Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCCC(O
    )=O)C(O)=O)c1O    		 (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanedioic acid
    30231
    N5G    		 1 C20 H38 N7 O10 P InChI=1S/C20H38N7O10P/c21
    -20-25-16-15(18(31)26-20)
    27(9-37-38(34,35)36)12(8-
    23-16)7-22-11-3-1-10(2-4-
    11)17(30)24-13(19(32)33)5
    -6-14(28)29/h10-13,15-16,
    18,20,22-23,25-26,31H,1-9
    ,21H2,(H,24,30)(H,28,29)(
    H,32,33)(H2,34,35,36)/t10
    -,11-,12-,13-,15-,16-,18+
    ,20+/m0/s1;
    YEQBTMZGNSUQID-NLSVEUOSSA-N    		 C1CC(CCC1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC
    [C@H]2CN[C@@H]3[C@H]([N@@]2COP(=O)(O)O)[
    C@H](N[C@@H](N3)N)O; O=C(O)C(NC(=O)C3CCC
    (NCC1N(C2C(NC1)NC(NC2O)N)COP(=O)(O)O)CC3
    )CCC(=O)O; C1CC(CCC1C(=O)NC(CCC(=O)O)C(=
    O)O)NCC2CNC3C(N2COP(=O)(O)O)C(NC(N3)N)O;
    N[CH]1N[CH](O)[CH]2[CH](NC[CH](CN[CH]3C
    C[CH](CC3)C(=O)N[CH](CCC(O)=O)C(O)=O)N2C
    O[P](O)(O)=O)N1; N[C@H]1N[C@H](O)[C@@H]2
    [C@@H](NC[C@H](CN[C@@H]3CC[C@H](CC3)C(=O
    )N[C@@H](CCC(O)=O)C(O)=O)N2CO[P](O)(O)=O
    )N1    		 N-({trans-4-[({(2R,4R,4aS,6S,8aS)-2-amino-4-hydroxy-5-[(phosphonooxy)methyl]decahydropteridin-6-yl}methyl)amino]cyclohexyl}carbonyl)-L-glutamic acid
    30232
    N5H    		 8 C30 H48 N2 O7 InChI=1S/C30H48N2O7/c1-20
    (14-22(3)15-23(4)17-28(35
    )36)12-10-8-7-9-11-13-21(
    2)16-26(33)18-27(34)19-32
    -29(37)24(5)25(6)39-30(31
    )38/h7-9,11,17,21-22,24-2
    5,27,34H,1,10,12-16,18-19
    H2,2-6H3,(H2,31,38)(H,32,
    37)(H,35,36)/b8-7+,11-9+,
    23-17+/t21-,22+,24+,25+,2
    7+/m0/s1;
    GENAAYFYLGYPIQ-YPMJEBJESA-N    		 C[CH](CC=CC=CCCC(=C)C[CH](C)CC(C)=CC(O)=
    O)CC(=O)C[CH](O)CNC(=O)[CH](C)[CH](C)OC(
    N)=O; C[C@@H](C/C=C/C=C/CCC(=C)C[C@@H](C
    )C\C(C)=C\C(O)=O)CC(=O)C[C@@H](O)CNC(=O)
    [C@H](C)[C@@H](C)OC(N)=O; C[C@@H](C/C=C/
    C=C/CCC(=C)C[C@@H](C)C/C(=C/C(=O)O)/C)CC
    (=O)C[C@H](CNC(=O)[C@H](C)[C@@H](C)OC(=O
    )N)O; CC(CC=CC=CCCC(=C)CC(C)CC(=CC(=O)O)
    C)CC(=O)CC(CNC(=O)C(C)C(C)OC(=O)N)O    		 (2~{E},5~{R},10~{E},12~{E},15~{S},19~{R})-20-[[(2~{R},3~{R})-3-aminocarbonyloxy-2-methyl-butanoyl]amino]-3,5,15-trimethyl-7-methylidene-19-oxidanyl-17-oxidanylidene-icosa-2,10,12-trienoic acid
    30233
    N5I
    DB08245
    ZINC000053683036    		 0 C13 H15 N2 O8 P InChI=1S/C13H15N2O8P/c16-
    11-6-13(23-12(11)7-22-24(
    19,20)21)14-4-3-8-5-9(15(
    17)18)1-2-10(8)14/h1-5,11
    -13,16H,6-7H2,(H2,19,20,2
    1)/t11-,12+,13+/m0/s1;
    FQCJFJRLZCIFHB-YNEHKIRRSA-N    		 c1cc2c(ccn2C3CC(C(O3)COP(=O)(O)O)O)cc1[N
    +](=O)[O-]; O[C@H]1C[C@@H](O[C@@H]1CO[P]
    (O)(O)=O)n2ccc3cc(ccc23)[N+]([O-])=O; [O
    -][N+](=O)c2cc1ccn(c1cc2)C3OC(C(O)C3)COP
    (=O)(O)O; c1cc2c(ccn2[C@H]3C[C@@H]([C@H]
    (O3)COP(=O)(O)O)O)cc1[N+](=O)[O-]; O[CH]
    1C[CH](O[CH]1CO[P](O)(O)=O)n2ccc3cc(ccc2
    3)[N+]([O-])=O    		 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE;
    5-NITRO-1-INDOLYL-2'-DEOXYRIBOSIDE-5'-MONOPHOSPHATE
    30234
    N5J
    CHEMBL3770256
    ZINC000020981109    		 5 C7 H5 N3 O InChI=1S/C7H5N3O/c11-7-5-
    1-2-8-3-6(5)9-4-10-7/h1-4
    H,(H,9,10,11);
    QMOPAFMMLWUTKI-UHFFFAOYSA-N    		 c1cncc2c1C(=O)NC=N2; O=C1NC=Nc2cnccc12 3H-pyrido[3,4-d]pyrimidin-4-one
    30235
    N5K
    CHEMBL4435508    		 2 C23 H19 Cl F2 N8 O5 S InChI=1S/C23H19ClF2N8O5S/
    c1-37-22-33-20(27)32-21(3
    4-22)31-15-10-11(40(28,35
    )36)7-8-14(15)30-17(18-13
    (24)5-3-9-29-18)12-4-2-6-
    16-19(12)39-23(25,26)38-1
    6/h2-10,17,30H,1H3,(H2,28
    ,35,36)(H3,27,31,32,33,34
    )/t17-/m0/s1;
    BAQOPDGRUNKWLM-KRWDZBQOSA-N    		 COc1nc(N)nc(Nc2cc(ccc2N[CH](c3cccc4OC(F)
    (F)Oc34)c5ncccc5Cl)[S](N)(=O)=O)n1; COc1
    nc(nc(n1)Nc2cc(ccc2N[C@@H](c3cccc4c3OC(O
    4)(F)F)c5c(cccn5)Cl)S(=O)(=O)N)N; COc1nc
    (N)nc(Nc2cc(ccc2N[C@@H](c3cccc4OC(F)(F)O
    c34)c5ncccc5Cl)[S](N)(=O)=O)n1; COc1nc(n
    c(n1)Nc2cc(ccc2NC(c3cccc4c3OC(O4)(F)F)c5
    c(cccn5)Cl)S(=O)(=O)N)N    		 3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide
    30236
    N5L    		 1 C14 H14 Cl N3 O InChI=1S/C14H14ClN3O/c1-9
    -12(16)7-17-8-13(9)18-14(
    19)6-10-3-2-4-11(15)5-10/
    h2-5,7-8H,6,16H2,1H3,(H,1
    8,19);
    YFDTZFVQPPSTPK-UHFFFAOYSA-N    		 Cc1c(N)cncc1NC(=O)Cc2cccc(Cl)c2; Cc1c(cn
    cc1NC(=O)Cc2cccc(c2)Cl)N; O=C(Nc1cncc(N)
    c1C)Cc1cccc(Cl)c1    		 N-(5-amino-4-methylpyridin-3-yl)-2-(3-chlorophenyl)acetamide
    30237
    N5M
    ZINC000058650618    		 0 C9 H13 N4 O10 P InChI=1S/C9H13N4O10P/c10-
    7-3(13(17)18)1-12(9(16)11
    -7)8-6(15)5(14)4(23-8)2-2
    2-24(19,20)21/h1,4-6,8,14
    -15H,2H2,(H2,10,11,16)(H2
    ,19,20,21)/t4-,5-,6-,8-/m
    1/s1;
    QPCLJXMRTPOKPG-UAKXSSHOSA-N    		 [O-][N+](=O)C=1C(=NC(=O)N(C=1)C2OC(C(O)C
    2O)COP(=O)(O)O)N; NC1=NC(=O)N(C=C1[N+]([
    O-])=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[
    CH]2O; C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@
    H]([C@H](O2)COP(=O)(O)O)O)O)N)[N+](=O)[O
    -]; C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O
    )O)O)O)N)[N+](=O)[O-]; NC1=NC(=O)N(C=C1[
    N+]([O-])=O)[C@@H]2O[C@H](CO[P](O)(O)=O)
    [C@@H](O)[C@H]2O    		 5-nitrocytidine 5'-(dihydrogen phosphate)
    30238
    N5N
    CHEMBL325166    		 1 C26 H34 N6 O6 S InChI=1S/C26H34N6O6S/c27-
    26(28)31-11-3-4-17(15-31)
    14-29-23(33)13-22(25(36)3
    2(16-24(34)35)20-8-9-20)3
    0-39(37,38)21-10-7-18-5-1
    -2-6-19(18)12-21/h1-2,5-7
    ,10,12,17,20,22,30H,3-4,8
    -9,11,13-16H2,(H3,27,28)(
    H,29,33)(H,34,35)/t17-,22
    -/m0/s1;
    BYDKEYCXCIVOOV-JTSKRJEESA-N    		 NC(=N)N1CCC[CH](CNC(=O)C[CH](N[S](=O)(=O
    )c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C4CC4)C1;
    NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](N[S](=O
    )(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C4CC4
    )C1; [H]/N=C(/N)\N1CCC[C@H](C1)CNC(=O)C[
    C@@H](C(=O)N(CC(=O)O)C2CC2)NS(=O)(=O)c3c
    cc4ccccc4c3; c1ccc2cc(ccc2c1)S(=O)(=O)NC
    (CC(=O)NCC3CCCN(C3)C(=N)N)C(=O)N(CC(=O)O
    )C4CC4; O=C(O)CN(C(=O)C(NS(=O)(=O)c2cc1c
    cccc1cc2)CC(=O)NCC3CCCN(C(=[N@H])N)C3)C4
    CC4    		 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl] -cyclopropyl-amino]ethanoic acid;
    NAPSAGATRAN;
    Ro-46-6240
    30239
    N5O
    CHEMBL1234591    		 4 C12 H16 N6 O5 InChI=1S/C12H16N6O5/c13-9
    -5-10(16-3-15-9)18(4-17-5
    )12-7(21)6(20)8(23-12)11(
    22)14-1-2-19/h3-4,6-8,12,
    19-21H,1-2H2,(H,14,22)(H2
    ,13,15,16)/t6-,7+,8-,12+/
    m0/s1;
    YLPQAZPIFSHMAY-FLNNQWSLSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCO)O
    )O)N; O=C(NCCO)C3OC(n2cnc1c(ncnc12)N)C(O
    )C3O; Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)
    [CH]3O)C(=O)NCCO; Nc1ncnc2n(cnc12)[C@@H]
    3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCCO; c1n
    c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H]
    (O3)C(=O)NCCO)O)O)N    		 5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE;
    (2S,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-N-(2-HYDROXYETHYL)TETRAHYDROFURAN-2-CARBOXAMIDE
    30240
    N5P
    ZINC000059142887    		 6 C13 H17 N2 O14 P3 InChI=1S/C13H17N2O14P3/c1
    6-11-6-13(14-4-3-8-5-9(15
    (17)18)1-2-10(8)14)27-12(
    11)7-26-31(22,23)29-32(24
    ,25)28-30(19,20)21/h1-5,1
    1-13,16H,6-7H2,(H,22,23)(
    H,24,25)(H2,19,20,21)/t11
    -,12+,13+/m0/s1;
    JJJBDAFRCKSXDR-YNEHKIRRSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)n2ccc3cc(ccc23)[N+]([O-])=
    O; c1cc2c(ccn2C3CC(C(O3)COP(=O)(O)OP(=O)
    (O)OP(=O)(O)O)O)cc1[N+](=O)[O-]; O[C@H]1
    C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O
    [P](O)(O)=O)n2ccc3cc(ccc23)[N+]([O-])=O;
    [O-][N+](=O)c2cc1ccn(c1cc2)C3OC(C(O)C3)
    COP(=O)(O)OP(=O)(O)OP(=O)(O)O    		 1-{2-DEOXY-5-O-[(R)-HYDROXY{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}PHOSPHORYL]-BETA-D-ERYTHRO-PENTOFURANOSYL}-5-NITRO -1H-INDOLE;
    5-NITRO-1-INDOLYL-2'-DEOXYRIBOSIDE-5'-TRIPHOSPHATE
    30241
    N5Q
    CHEMBL4520531
    ZINC000004711783    		 4 C20 H14 N2 O3 S InChI=1S/C20H14N2O3S/c23-
    18-10-15(7-8-16(18)19(24)
    25)21-20-22-17(11-26-20)1
    4-6-5-12-3-1-2-4-13(12)9-
    14/h1-11,23H,(H,21,22)(H,
    24,25);
    HUECFCSRZKSRJF-UHFFFAOYSA-N    		 c1ccc2cc(ccc2c1)c3csc(n3)Nc4ccc(c(c4)O)C
    (=O)O; OC(=O)c1ccc(Nc2scc(n2)c3ccc4ccccc
    4c3)cc1O    		 4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxidanyl-benzoic acid
    30242
    N5R    		 2 C16 H12 Cl N O3 S InChI=1S/C16H12ClNO3S/c17
    -12-7-9-13(10-8-12)18-14-
    5-1-3-11-4-2-6-15(16(11)1
    4)22(19,20)21/h1-10,18H,(
    H,19,20,21);
    OAMDGZUFHLTUKV-UHFFFAOYSA-N    		 c1cc2cccc(c2c(c1)Nc3ccc(cc3)Cl)S(=O)(=O)
    O; O[S](=O)(=O)c1cccc2cccc(Nc3ccc(Cl)cc3
    )c12; Clc1ccc(Nc2cccc3cccc(c23)S(=O)(=O)
    O)cc1    		 8-(4-chloroanilino)naphthalene-1-sulfonic acid
    30243
    N5S
    ZINC000042758304    		 1 C14 H16 F3 N3 O4 InChI=1S/C14H16F3N3O4/c1-
    8-3-4-10(23-8)13(22,14(15
    ,16)17)5-6-18-12(21)19-11
    -7-9(2)24-20-11/h3-4,7,22
    H,5-6H2,1-2H3,(H2,18,19,2
    0,21)/t13-/m0/s1;
    SFFCNDTYNHNJBV-ZDUSSCGKSA-N    		 Cc1ccc(o1)[C@@](CCNC(=O)Nc2cc(on2)C)(C(F
    )(F)F)O; Cc1ccc(o1)C(CCNC(=O)Nc2cc(on2)C
    )(C(F)(F)F)O; Cc1onc(NC(=O)NCC[C](O)(c2o
    c(C)cc2)C(F)(F)F)c1; Cc1onc(NC(=O)NCC[C@
    ](O)(c2oc(C)cc2)C(F)(F)F)c1; N(C(NCCC(c1
    oc(C)cc1)(O)C(F)(F)F)=O)c2cc(C)on2    		 N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea
    30244
    N5T
    CHEMBL380955
    DB08246
    ZINC000028572638    		 2 C19 H18 F2 N2 O InChI=1S/C19H18F2N2O/c1-2
    2(2)19(24)23-12-14(16-11-
    15(20)8-9-17(16)21)10-18(
    23)13-6-4-3-5-7-13/h3-11,
    18H,12H2,1-2H3/t18-/m0/s1;
    WFFMEXQHWXEKBV-SFHVURJKSA-N    		 CN(C)C(=O)N1CC(=CC1c2ccccc2)c3cc(ccc3F)F
    ; CN(C)C(=O)N1CC(=C[CH]1c2ccccc2)c3cc(F)
    ccc3F; O=C(N(C)C)N2CC(=CC2c1ccccc1)c3cc(
    F)ccc3F; CN(C)C(=O)N1CC(=C[C@H]1c2ccccc2
    )c3cc(F)ccc3F; CN(C)C(=O)N1CC(=C[C@H]1c2
    ccccc2)c3cc(ccc3F)F    		 (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE
    30245
    N5U    		 1 C12 H19 N3 O InChI=1S/C12H19N3O/c1-3-1
    2(16)15-7-5-4-6-10(15)11-
    8-13-9-14(11)2/h8-10H,3-7
    H2,1-2H3/t10-/m1/s1;
    ZRIHLDNGAGNVRX-SNVBAGLBSA-N    		 CCC(=O)N1CCCCC1c2cncn2C; CCC(=O)N1CCCC[C
    @@H]1c2cncn2C; CCC(=O)N1CCCC[CH]1c2cncn2
    C    		 1-[(2~{R})-2-(3-methylimidazol-4-yl)piperidin-1-yl]propan-1-one
    30246
    N5V
    CHEMBL4074241
    ZINC000003265765    		 1 C6 H9 N3 O S InChI=1S/C6H9N3OS/c1-2-7-
    5(10)9-6-8-3-4-11-6/h3-4H
    ,2H2,1H3,(H2,7,8,9,10);
    QJLXNWDDALWJDF-UHFFFAOYSA-N    		 CCNC(=O)Nc1nccs1; CCNC(=O)Nc1sccn1; N(C(
    NCC)=O)c1nccs1    		 N-ethyl-N'-1,3-thiazol-2-ylurea
    30247
    N5W
    CHEMBL504098
    ZINC000040829165    		 2 C17 H13 F3 N2 InChI=1S/C17H13F3N2/c18-1
    7(19,20)16-7-5-15(6-8-16)
    14-3-1-13(2-4-14)11-22-10
    -9-21-12-22/h1-10,12H,11H
    2;
    ZGVRGKQQDLAUKP-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(cc1)c2ccc(Cn3ccnc3)cc2; c1
    cc(ccc1Cn2ccnc2)c3ccc(cc3)C(F)(F)F    		 1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole
    30248
    N5X
    ZINC000032946661    		 1 C26 H26 Cl N3 O3 InChI=1S/C26H26ClN3O3/c1-
    17-3-4-18(2)24(15-17)30-1
    3-11-29(12-14-30)23-10-7-
    20(26(32)33)16-22(23)28-2
    5(31)19-5-8-21(27)9-6-19/
    h3-10,15-16H,11-14H2,1-2H
    3,(H,28,31)(H,32,33);
    BQXRGKXBCYCKLD-UHFFFAOYSA-N    		 Cc1ccc(C)c(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c
    4ccc(Cl)cc4)C(O)=O; Cc1ccc(c(c1)N2CCN(CC
    2)c3ccc(cc3NC(=O)c4ccc(cc4)Cl)C(=O)O)C    		 3-[(4-chlorophenyl)carbonylamino]-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
    30249
    N5Y    		 4 C19 H18 N4 O3 InChI=1S/C19H18N4O3/c1-22
    (18(25)14-10-6-3-7-11-14)
    15-16(20)23(19(26)21-17(1
    5)24)12-13-8-4-2-5-9-13/h
    2-11H,12,20H2,1H3,(H,21,2
    4,26);
    SVEXWTOZCLVIEL-UHFFFAOYSA-N    		 CN(C(=O)c1ccccc1)C2=C(N)N(Cc3ccccc3)C(=O
    )NC2=O; O=C(c1ccccc1)N(C2=C(N)N(C(=O)NC2
    =O)Cc3ccccc3)C; CN(C1=C(N(C(=O)NC1=O)Cc2
    ccccc2)N)C(=O)c3ccccc3    		 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzamide
    30250
    N5Z    		 1 C18 H15 F N2 InChI=1S/C18H15FN2/c19-18
    -9-7-17(8-10-18)16-5-3-15
    (4-6-16)2-1-12-21-13-11-2
    0-14-21/h1-11,13-14H,12H2
    /b2-1+;
    RYROXALRVYKQQD-OWOJBTEDSA-N    		 Fc1ccc(cc1)c2ccc(\C=C\Cn3ccnc3)cc2; c1cc
    (ccc1/C=C/Cn2ccnc2)c3ccc(cc3)F; Fc1ccc(c
    c1)c2ccc(C=CCn3ccnc3)cc2; c1cc(ccc1C=CCn
    2ccnc2)c3ccc(cc3)F    		 1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole
    30251
    N60    		 1 C22 H20 F5 N3 O3 InChI=1S/C22H20F5N3O3/c1-
    20(2,18(32)28-11-21(23,24
    )22(25,26)27)19(33)30-16-
    14-9-4-3-7-12(14)13-8-5-6
    -10-15(13)29-17(16)31/h3-
    10,16H,11H2,1-2H3,(H,28,3
    2)(H,29,31)(H,30,33)/t16-
    /m0/s1;
    OJPLJFIFUQPSJR-INIZCTEOSA-N    		 CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)N[C@H]
    1c2ccccc2-c3ccccc3NC1=O; CC(C)(C(=O)NCC(
    F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc
    2c3ccccc13; CC(C)(C(=O)NCC(F)(F)C(F)(F)F
    )C(=O)N[CH]1C(=O)Nc2ccccc2c3ccccc13; CC(
    C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)NC1c2cccc
    c2-c3ccccc3NC1=O    		 2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide;
    RO4929097;
    KK8645V7LE
    30252
    N61
    CHEMBL472620
    ZINC000040407443    		 1 C20 H23 N5 O2 InChI=1S/C20H23N5O2/c1-20
    (2,3)17-13-18(25(4)24-17)
    23-19(26)22-14-5-7-15(8-6
    -14)27-16-9-11-21-12-10-1
    6/h5-13H,1-4H3,(H2,22,23,
    26);
    MHSLDASSAFCCDO-UHFFFAOYSA-N    		 Cn1nc(cc1NC(=O)Nc2ccc(Oc3ccncc3)cc2)C(C)
    (C)C; CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(c
    c2)Oc3ccncc3; O=C(Nc1cc(nn1C)C(C)(C)C)Nc
    3ccc(Oc2ccncc2)cc3    		 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-yloxy)phenyl]urea
    30253
    N62    		 1 C28 H24 F3 N O8 InChI=1S/C28H24F3NO8/c29-
    18-6-5-16(14-3-1-2-4-15(1
    4)18)27(36)32-10-21-24(34
    )26(25(35)22(11-33)39-21)
    38-12-13-9-17-20(40-28(13
    )37)8-7-19(30)23(17)31/h1
    -9,21-22,24-26,33-35H,10-
    12H2,(H,32,36)/t21-,22+,2
    4-,25-,26+/m0/s1;
    MUJDRCJRZOWOHC-ZEZYLZLISA-N    		 c1ccc2c(c1)c(ccc2F)C(=O)NC[C@H]3[C@@H]([
    C@H]([C@H]([C@H](O3)CO)O)OCC4=Cc5c(ccc(c
    5F)F)OC4=O)O; OC[C@H]1O[C@@H](CNC(=O)c2c
    cc(F)c3ccccc23)[C@H](O)[C@@H](OCC4=Cc5c(
    F)c(F)ccc5OC4=O)[C@H]1O; c1ccc2c(c1)c(cc
    c2F)C(=O)NCC3C(C(C(C(O3)CO)O)OCC4=Cc5c(c
    cc(c5F)F)OC4=O)O; OC[CH]1O[CH](CNC(=O)c2
    ccc(F)c3ccccc23)[CH](O)[CH](OCC4=Cc5c(F)
    c(F)ccc5OC4=O)[CH]1O    		 ~{N}-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-4-[[5,6-bis(fluoranyl)-2-oxidanylidene-chromen-3-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]methyl]-4-fluoranyl-naphthalene-1-carboxamide
    30254
    N63
    CHEMBL5316145    		 1 C22 H30 F3 N3 O8 S InChI=1S/C22H30F3N3O8S/c1
    -12(2)8-16(28-21(32)36-11
    -13-4-3-5-15(9-13)22(23,2
    4)25)19(30)27-17(20(31)37
    (33,34)35)10-14-6-7-26-18
    (14)29/h3-5,9,12,14,16-17
    ,20,31H,6-8,10-11H2,1-2H3
    ,(H,26,29)(H,27,30)(H,28,
    32)(H,33,34,35)/t14-,16-,
    17-,20?/m0/s1;
    SOKKEQHRVRNCKI-YQASGENESA-N    		 FC(F)(F)c1cccc(c1)COC(=O)NC(CC(C)C)C(=O)
    NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C)C[C@H
    ](NC(=O)OCc1cccc(c1)C(F)(F)F)C(=O)N[C@@H
    ](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O;
    CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1
    =O)[C@H](O)S(=O)(=O)O)NC(=O)OCc2cccc(c2)
    C(F)(F)F; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O
    )S(=O)(=O)O)NC(=O)OCc2cccc(c2)C(F)(F)F;
    CC(C)C[CH](NC(=O)OCc1cccc(c1)C(F)(F)F)C(
    =O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)
    =O    		 (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
    30255
    N64
    ZINC000048229664    		 1 C18 H25 N5 O2 InChI=1S/C18H25N5O2/c1-15
    -14-17(21-25-15)20-18(24)
    19-8-5-9-22-10-12-23(13-1
    1-22)16-6-3-2-4-7-16/h2-4
    ,6-7,14H,5,8-13H2,1H3,(H2
    ,19,20,21,24);
    SQDJJFWPLCTNDD-UHFFFAOYSA-N    		 N(CCCN2CCN(c1ccccc1)CC2)C(Nc3cc(C)on3)=O
    ; Cc1cc(no1)NC(=O)NCCCN2CCN(CC2)c3ccccc3
    ; Cc1onc(NC(=O)NCCCN2CCN(CC2)c3ccccc3)c1    		 N-(5-methyl-1,2-oxazol-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propyl]urea
    30256
    N65    		 0 C11 H22 N2 O2 InChI=1S/C11H22N2O2/c1-3-
    6-9(2)13-8-5-4-7-10(12)11
    (14)15/h10H,3-8,12H2,1-2H
    3,(H,14,15)/b13-9+/t10-/m
    0/s1;
    OPJYFGJKMVLUDU-YWEFTTLKSA-N    		 CCCC(C)=NCCCC[CH](N)C(O)=O; CCCC(C)=NCCC
    C[C@H](N)C(O)=O; CCCC(=NCCCCC(C(=O)O)N)C
    ; CCC/C(=N/CCCC[C@@H](C(=O)O)N)/C    		 (2~{S})-2-azanyl-6-[(~{E})-pentan-2-ylideneamino]hexanal
    30257
    N66
    CHEMBL4449557    		 1 C33 H39 N7 O2 InChI=1S/C33H39N7O2/c1-5-
    22-8-7-9-23(6-2)30(22)36-
    32(41)26-14-15-40-28(26)1
    3-10-24-21-34-33(37-31(24
    )40)35-27-12-11-25(20-29(
    27)42-4)39-18-16-38(3)17-
    19-39/h7-9,11-12,14-15,20
    -21H,5-6,10,13,16-19H2,1-
    4H3,(H,36,41)(H,34,35,37);
    HGEIUFJVGHMGRR-UHFFFAOYSA-N    		 CCc1cccc(c1NC(=O)c2ccn-3c2CCc4c3nc(nc4)N
    c5ccc(cc5OC)N6CCN(CC6)C)CC; CCc1cccc(CC)
    c1NC(=O)c2ccn3c2CCc4cnc(Nc5ccc(cc5OC)N6C
    CN(C)CC6)nc34    		 ~{N}-(2,6-diethylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
    30258
    N67
    CHEMBL3456175
    ZINC000048340294    		 1 C11 H14 N4 O4 S2 InChI=1S/C11H14N4O4S2/c1-
    7-5-9(15-19-7)14-11(16)13
    -6-8-3-4-10(20-8)21(17,18
    )12-2/h3-5,12H,6H2,1-2H3,
    (H2,13,14,15,16);
    PHSRIBPDBMYXMN-UHFFFAOYSA-N    		 N(Cc1sc(S(NC)(=O)=O)cc1)C(Nc2noc(c2)C)=O
    ; Cc1cc(no1)NC(=O)NCc2ccc(s2)S(=O)(=O)NC
    ; CN[S](=O)(=O)c1sc(CNC(=O)Nc2cc(C)on2)c
    c1    		 N-methyl-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)thiophene-2-sulfonamide
    30259
    N68    		 0 C6 H16 N O4 P InChI=1S/C6H16NO4P/c7-5-3
    -1-2-4-6-11-12(8,9)10/h1-
    7H2,(H2,8,9,10);
    XYVLZAYJHCECPN-UHFFFAOYSA-N    		 O=P(OCCCCCCN)(O)O; NCCCCCCO[P](O)(O)=O;
    C(CCCOP(=O)(O)O)CCN    		 6-aminohexyl dihydrogen phosphate
    30260
    N69
    CHEMBL1234593
    DB08247
    ZINC000016051612    		 1 C15 H23 N5 O InChI=1S/C15H23N5O/c1-9(2
    )12-17-11-13(18-12)19-15(
    16)20-14(11)21-8-10-6-4-3
    -5-7-10/h9-10H,3-8H2,1-2H
    3,(H3,16,17,18,19,20);
    JABXNQUXGJTKRO-UHFFFAOYSA-N    		 CC(C)c1[nH]c2c(n1)c(nc(n2)N)OCC3CCCCC3;
    CC(C)c1[nH]c2nc(N)nc(OCC3CCCCC3)c2n1; n2
    c(OCC1CCCCC1)c3nc(nc3nc2N)C(C)C    		 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE;
    INHIBITOR OF CDK2
    30261
    N6A
    CHEMBL5083837
    ZINC000095921415    		 4 C18 H18 N4 O4 S InChI=1S/C18H18N4O4S/c1-2
    1(27(25,26)14-10-6-3-7-11
    -14)15-16(19)22(18(24)20-
    17(15)23)12-13-8-4-2-5-9-
    13/h2-11H,12,19H2,1H3,(H,
    20,23,24);
    NTXAKLDOOQBMCR-UHFFFAOYSA-N    		 CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=
    O)c3ccccc3; CN(C1=C(N)N(Cc2ccccc2)C(=O)N
    C1=O)[S](=O)(=O)c3ccccc3; O=S(=O)(c1cccc
    c1)N(C2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C    		 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
    30262
    N6B    		 1 C26 H22 F4 N4 O5 InChI=1S/C26H22F4N4O5/c27
    -16-6-5-15(13-3-1-2-4-14(
    13)16)26(38)31-9-20-24(36
    )23(25(37)21(11-35)39-20)
    34-10-19(32-33-34)12-7-17
    (28)22(30)18(29)8-12/h1-8
    ,10,20-21,23-25,35-37H,9,
    11H2,(H,31,38)/t20-,21+,2
    3+,24-,25-/m0/s1;
    UVZZHSXMYYDTDY-LKWPAVRVSA-N    		 c1ccc2c(c1)c(ccc2F)C(=O)NC[C@H]3[C@@H]([
    C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c
    (c(c5)F)F)F)O; OC[CH]1O[CH](CNC(=O)c2ccc
    (F)c3ccccc23)[CH](O)[CH]([CH]1O)n4cc(nn4
    )c5cc(F)c(F)c(F)c5; c1ccc2c(c1)c(ccc2F)C
    (=O)NCC3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(
    c(c5)F)F)F)O; OC[C@H]1O[C@@H](CNC(=O)c2c
    cc(F)c3ccccc23)[C@H](O)[C@H]([C@H]1O)n4c
    c(nn4)c5cc(F)c(F)c(F)c5    		 4-fluoranyl-~{N}-[[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]naphthalene-1-carboxamide
    30263
    N6C
    CHEMBL1234594
    ZINC000002031533    		 8 C6 H13 N O2 InChI=1S/C6H13NO2/c1-2-3-
    4-5-6-7(8)9/h2-6H2,1H3;
    FEYJIFXFOHFGCC-UHFFFAOYSA-N    		 [O-][N+](=O)CCCCCC; CCCCCC[N+](=O)[O-];
    CCCCCC[N+]([O-])=O    		 1-nitrohexane
    30264
    N6D
    ZINC000024741535    		 1 C13 H15 N3 O3 InChI=1S/C13H15N3O3/c1-9-
    6-12(16-19-9)15-13(17)14-
    11-5-3-4-10(7-11)8-18-2/h
    3-7H,8H2,1-2H3,(H2,14,15,
    16,17);
    YVOJGWYXMJROLU-UHFFFAOYSA-N    		 COCc1cccc(NC(=O)Nc2cc(C)on2)c1; N(C(Nc1c
    ccc(COC)c1)=O)c2cc(C)on2; Cc1cc(no1)NC(=
    O)Nc2cccc(c2)COC    		 N-[3-(methoxymethyl)phenyl]-N'-(5-methyl-1,2-oxazol-3-yl)urea
    30265
    N6E
    CHEMBL1199042
    ZINC000049774268    		 0 C11 H18 N5 O13 P3 InChI=1S/C11H18N5O13P3/c1
    -12-9-6-10(14-3-13-9)16(4
    -15-6)11-8(18)7(17)5(27-1
    1)2-26-31(22,23)29-32(24,
    25)28-30(19,20)21/h3-5,7-
    8,11,17-18H,2H2,1H3,(H,22
    ,23)(H,24,25)(H,12,13,14)
    (H2,19,20,21)/t5-,7-,8-,1
    1-/m1/s1;
    LCQWKKZWHQFOAH-IOSLPCCCSA-N    		 CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)
    OP(=O)(O)OP(=O)(O)O)O)O; CNc1c2c(ncn1)n(
    cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O)O; CNc1ncnc2n(c
    nc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O
    [P](O)(O)=O)[CH](O)[CH]3O; CNc1ncnc2n(cn
    c12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[C@@H](O)[C@H]3O    		 N6-Methyladenosine 5'-triphosphate
    30266
    N6F    		 1 C16 H16 Cl N3 O2 InChI=1S/C16H16ClN3O2/c1-
    10(12-4-3-5-13(17)8-12)16
    (22)20-15-9-18-7-6-14(15)
    19-11(2)21/h3-10H,1-2H3,(
    H,20,22)(H,18,19,21)/t10-
    /m0/s1;
    YRFAWMIACMUIGK-JTQLQIEISA-N    		 O=C(Nc1cnccc1NC(C)=O)C(C)c1cccc(Cl)c1; C
    [C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)
    C; CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C
    ; C[CH](C(=O)Nc1cnccc1NC(C)=O)c2cccc(Cl)
    c2; C[C@H](C(=O)Nc1cnccc1NC(C)=O)c2cccc(
    Cl)c2    		 (2S)-N-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide
    30267
    N6G
    CHEMBL1234595    		 0 C10 H15 N6 O7 P InChI=1S/C10H15N6O7P/c11-
    7-4-8(15-10(12)14-7)16(2-
    13-4)9-6(18)5(17)3(23-9)1
    -22-24(19,20)21/h2-3,5-6,
    9,17-18H,1H2,(H2,19,20,21
    )(H4,11,12,14,15)/t3-,5-,
    6-,9-/m1/s1;
    KQJMOJABMFAPCE-UUOKFMHZSA-N    		 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(O)O)O)O)N)N; Nc1nc(N)c2ncn([
    CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2
    n1; O=P(O)(O)OCC3OC(n2cnc1c(nc(nc12)N)N)
    C(O)C3O; c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=
    O)(O)O)O)O)N)N; Nc1nc(N)c2ncn([C@@H]3O[C
    @H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1    		 ((2R,3S,4R,5S)-5-(2,6-DIAMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE
    30268
    N6H
    CHEMBL4740641    		 2 C22 H24 Cl N3 O4 InChI=1S/C22H24ClN3O4/c1-
    22(2)13-26(7-8-29-22)20(2
    7)15-10-17-19(18(11-15)28
    -3)30-21(25-17)24-12-14-5
    -4-6-16(23)9-14/h4-6,9-11
    H,7-8,12-13H2,1-3H3,(H,24
    ,25);
    UZHJACGATLINFM-UHFFFAOYSA-N    		 COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4
    CCOC(C)(C)C4; CC1(CN(CCO1)C(=O)c2cc3c(c(
    c2)OC)oc(n3)NCc4cccc(c4)Cl)C    		 [2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone
    30269
    N6I
    CHEMBL401930
    ZINC000006718468    		 12 C25 H26 Cl N5 O3 InChI=1S/C25H26ClN5O3/c1-
    15-11-18(31-7-9-34-10-8-3
    1)13-20-23(15)30-24(29-20
    )22-19(5-6-27-25(22)33)28
    -14-21(32)16-3-2-4-17(26)
    12-16/h2-6,11-13,21,32H,7
    -10,14H2,1H3,(H,29,30)(H2
    ,27,28,33)/t21-/m1/s1;
    ZWVZORIKUNOTCS-OAQYLSRUSA-N    		 Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NCC(c4
    cccc(c4)Cl)O)N5CCOCC5; Clc1cccc(c1)C(O)C
    NC=1C=CNC(=O)C=1c1nc2c(cc(cc2C)N2CCOCC2)
    [NH]1; Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O
    )NC[C@H](c4cccc(c4)Cl)O)N5CCOCC5; Cc1cc(
    cc2[nH]c(nc12)C3=C(NC[CH](O)c4cccc(Cl)c4
    )C=CNC3=O)N5CCOCC5; Cc1cc(cc2[nH]c(nc12)
    C3=C(NC[C@@H](O)c4cccc(Cl)c4)C=CNC3=O)N5
    CCOCC5    		 (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one
    30270
    N6J
    ZINC000058202764    		 1 C16 H15 N7 O2 InChI=1S/C16H15N7O2/c1-11
    -6-14(21-25-11)20-16(24)1
    9-12-7-17-23(9-12)10-13-8
    -22-5-3-2-4-15(22)18-13/h
    2-9H,10H2,1H3,(H2,19,20,2
    1,24);
    BKMWCTDITJZRHD-UHFFFAOYSA-N    		 Cc1cc(no1)NC(=O)Nc2cnn(c2)Cc3cn4ccccc4n3
    ; N(c3cnn(Cc2cn1ccccc1n2)c3)C(Nc4cc(C)on
    4)=O; Cc1onc(NC(=O)Nc2cnn(Cc3cn4ccccc4n3
    )c2)c1    		 N-{1-[(imidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazol-4-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea
    30271
    N6K    		 1 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c1-2
    -16(14,15)12-6-8-3-4-10-9
    (5-8)7-11-13-10/h3-5,7,12
    H,2,6H2,1H3,(H,11,13);
    DECVSTKTZAVTKM-UHFFFAOYSA-N    		 CCS(=O)(=O)NCc1ccc2c(c1)cn[nH]2; CC[S](=
    O)(=O)NCc1ccc2[nH]ncc2c1    		 ~{N}-(1~{H}-indazol-5-ylmethyl)ethanesulfonamide;
    N-(1H-indazol-5-ylmethyl)ethenesulfonamide (precursor)
    30272
    N6L
    CHEMBL2152433
    ZINC000095577194    		 1 C21 H23 Cl2 N3 O2 InChI=1S/C21H23Cl2N3O2/c2
    2-16-8-9-17(23)15(12-16)1
    3-25-20(27)19-7-4-10-26(1
    9)21(28)18(24)11-14-5-2-1
    -3-6-14/h1-3,5-6,8-9,12,1
    8-19H,4,7,10-11,13,24H2,(
    H,25,27)/t18-,19+/m1/s1;
    XSOBNETYEYXSCD-MOPGFXCFSA-N    		 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cc(ccc
    3Cl)Cl)N; N[C@H](Cc1ccccc1)C(=O)N2CCC[C@
    H]2C(=O)NCc3cc(Cl)ccc3Cl; O=C(NCc1cc(Cl)
    ccc1Cl)C3N(C(=O)C(N)Cc2ccccc2)CCC3; c1cc
    c(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cc
    (ccc3Cl)Cl)N; N[CH](Cc1ccccc1)C(=O)N2CCC
    [CH]2C(=O)NCc3cc(Cl)ccc3Cl    		 D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide
    30273
    N6M
    CHEMBL1738843
    ZINC000000391197    		 4 C6 H7 N5 InChI=1S/C6H7N5/c1-7-5-4-
    6(10-2-8-4)11-3-9-5/h2-3H
    ,1H3,(H2,7,8,9,10,11);
    CKOMXBHMKXXTNW-UHFFFAOYSA-N    		 CNc1ncnc2[nH]cnc12; n2c1c(ncn1)c(nc2)NC;
    CNc1c2c([nH]cn2)ncn1    		 N-METHYL-9H-PURIN-6-AMINE;
    N6-METHYL ADENINE
    30274
    N6N
    CHEMBL1334768
    ZINC000017946037    		 1 C8 H6 Br N3 S InChI=1S/C8H6BrN3S/c9-6-3
    -1-2-5(4-6)7-10-8(13)12-1
    1-7/h1-4H,(H2,10,11,12,13
    );
    ALETZOQAGIEADS-UHFFFAOYSA-N    		 Brc1cccc(c1)C2=NNC(=S)N2; c1cc(cc(c1)Br)
    C2=NNC(=S)N2    		 3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione
    30275
    N6O    		 2 C19 H16 Cl F N4 O2 InChI=1S/C19H16ClFN4O2/c2
    0-12-5-3-4-11(8-12)16(9-1
    7(22)26)24-19(27)14-10-23
    -25-18(14)13-6-1-2-7-15(1
    3)21/h1-8,10,16H,9H2,(H2,
    22,26)(H,23,25)(H,24,27)/
    t16-/m0/s1;
    IURDZXWYYGBBOU-INIZCTEOSA-N    		 Clc1cccc(c1)C(CC(N)=O)NC(=O)c1c[NH]nc1c1
    ccccc1F; c1ccc(c(c1)c2c(c[nH]n2)C(=O)NC(
    CC(=O)N)c3cccc(c3)Cl)F; c1ccc(c(c1)c2c(c
    [nH]n2)C(=O)N[C@@H](CC(=O)N)c3cccc(c3)Cl
    )F; NC(=O)C[CH](NC(=O)c1c[nH]nc1c2ccccc2
    F)c3cccc(Cl)c3; NC(=O)C[C@H](NC(=O)c1c[n
    H]nc1c2ccccc2F)c3cccc(Cl)c3    		 (3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
    30276
    N6P
    CHEMBL3331362
    ZINC000098209210    		 4 C20 H19 N4 O7 P InChI=1S/C20H19N4O7P/c25-
    17-14(8-30-32(27,28)29)31
    -20(18(17)26)24-10-23-16-
    15(21-9-22-19(16)24)13-6-
    5-11-3-1-2-4-12(11)7-13/h
    1-7,9-10,14,17-18,20,25-2
    6H,8H2,(H2,27,28,29)/t14-
    ,17-,18-,20-/m1/s1;
    LQGRESLLVHYRLI-VXXKDZQQSA-N    		 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(
    O)=O)n2cnc3c2ncnc3c4ccc5ccccc5c4; O=P(O)
    (O)OCC5OC(n2cnc1c(ncnc12)c4cc3ccccc3cc4)
    C(O)C5O; c1ccc2cc(ccc2c1)c3c4c(ncn3)n(cn
    4)C5C(C(C(O5)COP(=O)(O)O)O)O; O[CH]1[CH]
    (O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c2ncnc
    3c4ccc5ccccc5c4; c1ccc2cc(ccc2c1)c3c4c(n
    cn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)C
    OP(=O)(O)O)O)O    		 6-(naphthalen-2-yl)-9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine;
    6-Naphthylpurine riboside 5'-monophosphate
    30277
    N6Q    		 11 C10 H18 InChI=1S/C10H18/c1-5-10(4
    )8-6-7-9(2)3/h5,9H,1,4,6-
    8H2,2-3H3;
    CIGQIEANONTNMS-UHFFFAOYSA-N    		 CC(C)CCCC(=C)C=C 7-methyl-3-methylidene-oct-1-ene
    30278
    N6R
    ZINC000058638785    		 1 C19 H22 N5 O6 P InChI=1S/C19H22N5O6P/c1-1
    1(7-12-5-3-2-4-6-12)23-17
    -14-18(21-9-20-17)24(10-2
    2-14)19-15(25)16-13(29-19
    )8-28-31(26,27)30-16/h2-6
    ,9-11,13,15-16,19,25H,7-8
    H2,1H3,(H,26,27)(H,20,21,
    23)/t11-,13+,15-,16+,19-/
    m1/s1;
    MKYZONTUKKUGCB-OCXLHJLWSA-N    		 CC(Cc1ccccc1)Nc2c3c(ncn2)n(cn3)C4C(C5C(O
    4)COP(=O)(O5)O)O; C[CH](Cc1ccccc1)Nc2ncn
    c3n(cnc23)[CH]4O[CH]5CO[P](O)(=O)O[CH]5[
    CH]4O; C[C@H](Cc1ccccc1)Nc2ncnc3n(cnc23)
    [C@@H]4O[C@H]5CO[P@](O)(=O)O[C@@H]5[C@H]
    4O; C[C@H](Cc1ccccc1)Nc2c3c(ncn2)n(cn3)[
    C@H]4[C@@H]([C@@H]5[C@@H](O4)CO[P@](=O)(
    O5)O)O; O=P4(OCC5OC(n2c3ncnc(NC(C)Cc1ccc
    cc1)c3nc2)C(O)C5O4)O    		 (2R)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate;
    (2R,4aS,6R,7R,7aR)-6-(6-{[(1R)-1-methyl-2-phenylethyl]amino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
    30279
    N6S
    ZINC000058660393    		 2 C19 H22 N5 O6 P InChI=1S/C19H22N5O6P/c1-1
    1(7-12-5-3-2-4-6-12)23-17
    -14-18(21-9-20-17)24(10-2
    2-14)19-15(25)16-13(29-19
    )8-28-31(26,27)30-16/h2-6
    ,9-11,13,15-16,19,25H,7-8
    H2,1H3,(H,26,27)(H,20,21,
    23)/t11-,13-,15+,16-,19+/
    m0/s1;
    MKYZONTUKKUGCB-IQAYWSRLSA-N    		 CC(Cc1ccccc1)Nc2c3c(ncn2)n(cn3)C4C(C5C(O
    4)COP(=O)(O5)O)O; C[CH](Cc1ccccc1)Nc2ncn
    c3n(cnc23)[CH]4O[CH]5CO[P](O)(=O)O[CH]5[
    CH]4O; C[C@@H](Cc1ccccc1)Nc2c3c(ncn2)n(c
    n3)[C@H]4[C@@H]([C@@H]5[C@@H](O4)CO[P@@]
    (=O)(O5)O)O; C[C@@H](Cc1ccccc1)Nc2ncnc3n
    (cnc23)[C@@H]4O[C@H]5CO[P@@](O)(=O)O[C@@
    H]5[C@H]4O; O=P4(OCC5OC(n2c3ncnc(NC(C)Cc
    1ccccc1)c3nc2)C(O)C5O4)O    		 (2S)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate;
    (2S,4aS,6R,7R,7aR)-6-(6-{[(1S)-1-methyl-2-phenylethyl]amino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphi nine-2,7-diol 2-oxide
    30280
    N6T
    ZINC000301054533    		 1 C11 H20 N3 O12 P3 InChI=1S/C11H20N3O12P3/c1
    -6-3-14(11(17)12-10(6)16)
    9-2-7(15)8(26-9)4-25-28(2
    0,21)5-27(18,19)13-29(22,
    23)24/h3,7-9,15H,2,4-5H2,
    1H3,(H,20,21)(H,12,16,17)
    (H4,13,18,19,22,23,24)/t7
    -,8+,9+/m0/s1;
    FTYKINXQGSFHAF-DJLDLDEBSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(CP(=
    O)(NP(=O)(O)O)O)O)O; O=P(O)(O)NP(=O)(O)C
    P(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
    ; CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(
    =O)C[P](O)(=O)N[P](O)(O)=O)O2)C(=O)NC1=O
    ; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](
    O2)COP(=O)(CP(=O)(NP(=O)(O)O)O)O)O; CC1=
    CN([CH]2C[CH](O)[CH](CO[P](O)(=O)C[P](O)
    (=O)N[P](O)(O)=O)O2)C(=O)NC1=O    		 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]methyl}phosphoryl]-3,4-dihydrothymidine
    30281
    N6U    		 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c1-2-
    15(13,14)12-8-4-6-11-9-7(
    8)3-5-10-9/h3-6H,2H2,1H3,
    (H2,10,11,12);
    KBQTUGASKMRCFK-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccnc2[nH]ccc12; CCS(=O)(
    =O)Nc1ccnc2c1cc[nH]2    		 ~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)ethanesulfonamide
    30282
    N6V
    ZINC000058310059    		 1 C19 H25 N5 O2 InChI=1S/C19H25N5O2/c1-4-
    23(5-2)10-11-24-9-8-15-13
    -16(6-7-17(15)24)20-19(25
    )21-18-12-14(3)26-22-18/h
    6-9,12-13H,4-5,10-11H2,1-
    3H3,(H2,20,21,22,25);
    ORYDIOADGVZPNI-UHFFFAOYSA-N    		 CCN(CC)CCn1ccc2c1ccc(c2)NC(=O)Nc3cc(on3)
    C; CCN(CC)CCn1ccc2cc(NC(=O)Nc3cc(C)on3)c
    cc12; n1(CCN(CC)CC)ccc2c1ccc(c2)NC(Nc3cc
    (C)on3)=O    		 N-{1-[2-(diethylamino)ethyl]-1H-indol-5-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea
    30283
    N6W
    CHEMBL108
    DB00564
    ZINC000000004785    		 3 C15 H12 N2 O InChI=1S/C15H12N2O/c16-15
    (18)17-13-7-3-1-5-11(13)9
    -10-12-6-2-4-8-14(12)17/h
    1-10H,(H2,16,18);
    FFGPTBGBLSHEPO-UHFFFAOYSA-N    		 NC(=O)N1c2ccccc2C=Cc3ccccc13; c1ccc2c(c1
    )C=Cc3ccccc3N2C(=O)N    		 benzo[b][1]benzazepine-11-carboxamide
    30284
    N6X    		 1 C15 H14 N4 O InChI=1S/C15H14N4O/c1-10-
    13(17)8-18-9-14(10)19-15(
    20)6-11-3-2-4-12(5-11)7-1
    6/h2-5,8-9H,6,17H2,1H3,(H
    ,19,20);
    MDGSUONMRGWOAQ-UHFFFAOYSA-N    		 Cc1c(cncc1NC(=O)Cc2cccc(c2)C#N)N; Cc1c(N
    )cncc1NC(=O)Cc2cccc(c2)C#N; O=C(Nc1cncc(
    N)c1C)Cc1cccc(C#N)c1    		 N-(5-amino-4-methylpyridin-3-yl)-2-(3-cyanophenyl)acetamide
    30285
    N6Y
    CHEMBL1778131
    ZINC000004271684    		 2 C11 H10 N2 InChI=1S/C11H10N2/c12-11-
    5-1-3-9(7-11)10-4-2-6-13-
    8-10/h1-8H,12H2;
    YTJQJGKMRLQBJP-UHFFFAOYSA-N    		 Nc1cccc(c1)c2cccnc2; c1cc(cc(c1)N)c2cccn
    c2; c1cncc(c1)c2cc(N)ccc2    		 3-(pyridin-3-yl)aniline
    30286
    N6Z
    CHEMBL4468719    		 5 C27 H29 F2 N5 O3 InChI=1S/C27H29F2N5O3/c1-
    4-23(35)34(3)9-10-37-25-2
    4(31-14-32-26(25)30)20-12
    -18(28)13-22(15(20)2)33-2
    7(36)19-8-7-17(11-21(19)2
    9)16-5-6-16/h7-8,11-14,16
    H,4-6,9-10H2,1-3H3,(H,33,
    36)(H2,30,31,32);
    CTBIYDHGUMTQNM-UHFFFAOYSA-N    		 CCC(=O)N(C)CCOc1c(ncnc1N)c2cc(cc(c2C)NC(
    =O)c3ccc(cc3F)C4CC4)F; CCC(=O)N(C)CCOc1c
    (N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4
    )c2C    		 ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
    30287
    N70
    CHEMBL522599
    ZINC000001607983    		 1 C17 H16 N4 O2 InChI=1S/C17H16N4O2/c1-11
    -10-16(19-12-2-6-14(22)7-
    3-12)21-17(18-11)20-13-4-
    8-15(23)9-5-13/h2-10,22-2
    3H,1H3,(H2,18,19,20,21);
    ZGISWAPMFGULSM-UHFFFAOYSA-N    		 Cc1cc(Nc2ccc(O)cc2)nc(Nc3ccc(O)cc3)n1; C
    c1cc(nc(n1)Nc2ccc(cc2)O)Nc3ccc(cc3)O    		 4-[[2-[(4-hydroxyphenyl)amino]-6-methyl-pyrimidin-4-yl]amino]phenol
    30288
    N71
    ZINC000056328503    		 1 C13 H15 N3 O4 S InChI=1S/C13H15N3O4S/c1-1
    0-9-12(16-20-10)15-13(17)
    14-7-8-21(18,19)11-5-3-2-
    4-6-11/h2-6,9H,7-8H2,1H3,
    (H2,14,15,16,17);
    XVQVTCYUFZRWGM-UHFFFAOYSA-N    		 Cc1cc(no1)NC(=O)NCCS(=O)(=O)c2ccccc2; Cc
    1onc(NC(=O)NCC[S](=O)(=O)c2ccccc2)c1; N(
    CCS(c1ccccc1)(=O)=O)C(Nc2cc(C)on2)=O    		 N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea
    30289
    N72    		 8 C11 H19 N O9 InChI=1S/C11H19NO9/c13-4-
    7(15)10(19)9(18)6(14)3-12
    -5(11(20)21)1-2-8(16)17/h
    5,7,9-10,12-13,15,18-19H,
    1-4H2,(H,16,17)(H,20,21)/
    t5-,7+,9+,10-/m1/s1;
    PUFNBARRTADWAC-XWPZMVOTSA-N    		 OC[CH](O)[CH](O)[CH](O)C(=O)CN[CH](CCC(O
    )=O)C(O)=O; C(CC(=O)O)C(C(=O)O)NCC(=O)C(
    C(C(CO)O)O)O; C(CC(=O)O)[C@H](C(=O)O)NCC
    (=O)[C@@H]([C@@H]([C@H](CO)O)O)O; OC[C@H
    ](O)[C@@H](O)[C@@H](O)C(=O)CN[C@H](CCC(O
    )=O)C(O)=O    		 (2~{R})-2-[[(3~{R},4~{R},5~{S})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid
    30290
    N73    		 1 C20 H24 N2 O5 S InChI=1S/C20H24N2O5S/c1-1
    4(2)19(20(23)21-24)22(27-
    15(3)4)28(25,26)18-12-10-
    17(11-13-18)16-8-6-5-7-9-
    16/h5-15,19H,1-4H3/t19-/m
    1/s1;
    JYURKDGMICGTJM-LJQANCHMSA-N    		 CC(C)[C@H](C(=O)N=O)N(OC(C)C)S(=O)(=O)c1
    ccc(cc1)c2ccccc2; CC(C)ON([C@H](C(C)C)C(
    =O)N=O)[S](=O)(=O)c1ccc(cc1)c2ccccc2; CC
    (C)ON([CH](C(C)C)C(=O)N=O)[S](=O)(=O)c1c
    cc(cc1)c2ccccc2; CC(C)C(C(=O)N=O)N(OC(C)
    C)S(=O)(=O)c1ccc(cc1)c2ccccc2    		 (2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide
    30291
    N74
    ZINC000056343335    		 1 C15 H15 N5 O2 InChI=1S/C15H15N5O2/c1-11
    -7-14(19-22-11)18-15(21)1
    7-13-8-16-20(10-13)9-12-5
    -3-2-4-6-12/h2-8,10H,9H2,
    1H3,(H2,17,18,19,21);
    HPOHLKVNAQMNHB-UHFFFAOYSA-N    		 Cc1cc(no1)NC(=O)Nc2cnn(c2)Cc3ccccc3; Cc1
    onc(NC(=O)Nc2cnn(Cc3ccccc3)c2)c1; N(c2cn
    n(Cc1ccccc1)c2)C(Nc3cc(C)on3)=O    		 N-(1-benzyl-1H-pyrazol-4-yl)-N'-(5-methyl-1,2-oxazol-3-yl)urea
    30292
    N75
    CHEMBL2396719
    ZINC000096272267    		 2 C28 H20 Cl N O6 InChI=1S/C28H20ClNO6/c29-
    18-3-1-2-16(12-18)4-11-21
    -22-13-23(28(33)34)24(31)
    14-25(22)36-27(21)17-5-9-
    20(10-6-17)35-15-26(32)30
    -19-7-8-19/h1-3,5-6,9-10,
    12-14,19,31H,7-8,15H2,(H,
    30,32)(H,33,34);
    IIURSEJMCKFEQG-UHFFFAOYSA-N    		 O=C(O)c5cc2c(oc(c2C#Cc1cccc(Cl)c1)c4ccc(
    OCC(=O)NC3CC3)cc4)cc5O; c1cc(cc(c1)Cl)C#
    Cc2c3cc(c(cc3oc2c4ccc(cc4)OCC(=O)NC5CC5)
    O)C(=O)O; OC(=O)c1cc2c(oc(c3ccc(OCC(=O)N
    C4CC4)cc3)c2C#Cc5cccc(Cl)c5)cc1O    		 3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic acid
    30293
    N76
    CHEMBL123368
    DB08248
    ZINC000020149014    		 2 C18 H22 N6 O3 S InChI=1S/C18H22N6O3S/c19-
    28(25,26)14-8-4-7-13(9-14
    )22-18-23-16-15(20-11-21-
    16)17(24-18)27-10-12-5-2-
    1-3-6-12/h4,7-9,11-12H,1-
    3,5-6,10H2,(H2,19,25,26)(
    H2,20,21,22,23,24);
    BKDUVKJYBJDZQW-UHFFFAOYSA-N    		 O=S(=O)(N)c1cccc(c1)Nc3nc2c(ncn2)c(n3)OC
    C4CCCCC4; c1cc(cc(c1)S(=O)(=O)N)Nc2nc3c(
    c(n2)OCC4CCCCC4)nc[nH]3; N[S](=O)(=O)c1c
    ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1    		 3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
    30294
    N77
    ZINC000263620453    		 2 C15 H11 F3 N4 O3 S InChI=1S/C15H11F3N4O3S/c1
    6-15(17,18)9-4-10(21-24)1
    2-11(5-9)22(25)14(26-12)1
    3(23)20-7-8-2-1-3-19-6-8/
    h1-6,21,24H,7H2,(H,20,23);
    GENRUIYZXCGKPM-UHFFFAOYSA-N    		 c1cc(cnc1)CNC(=O)c2[n+](c3cc(cc(c3s2)NO)
    C(F)(F)F)[O-]; ONc1cc(cc2c1sc(C(=O)NCc3c
    ccnc3)[n+]2[O-])C(F)(F)F; FC(F)(F)c3cc1c
    (sc([n+]1[O-])C(=O)NCc2cccnc2)c(c3)NO    		 7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide
    30295
    N78    		 2 C32 H28 N6 O5 InChI=1S/C32H28N6O5/c1-2-
    27(40)37-25-15-20(9-12-26
    (25)43-14-13-39)24-16-33-
    29-28(24)30(35-18-34-29)3
    6-21-10-7-19(8-11-21)17-3
    8-31(41)22-5-3-4-6-23(22)
    32(38)42/h3-12,15-16,18,3
    9H,2,13-14,17H2,1H3,(H,37
    ,40)(H2,33,34,35,36);
    ZTEPVLSNULOZJI-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3c2c(ncn3)
    Nc4ccc(cc4)CN5C(=O)c6ccccc6C5=O; CCC(=O)
    Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(CN5C
    (=O)c6ccccc6C5=O)cc4)c23    		 ~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide
    30296
    N79
    ZINC000263621201    		 0 C17 H18 B N5 O8 P InChI=1S/C17H18BN5O8P/c19
    -15-12-16(21-7-20-15)23(8
    -22-12)17-14-13(11(29-17)
    6-28-32(24,25)26)30-18(31
    -14)10-4-2-1-3-9(10)5-27-
    18/h1-4,7-8,11,13-14,17H,
    5-6H2,(H2,19,20,21)(H2,24
    ,25,26)/q-1/t11-,13-,14-,
    17-,18+/m1/s1;
    WVTCQRMVQMUXKS-LBTDBDNISA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH]4O[B-]5(OCc6ccccc56)O[CH]34; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C
    @H]4O[B-]5(OCc6ccccc56)O[C@@H]34; [B-]12
    (c3ccccc3CO1)O[C@@H]4[C@H](O[C@H]([C@@H]
    4O2)n5cnc6c5ncnc6N)COP(=O)(O)O; [B-]12(c
    3ccccc3CO1)OC4C(OC(C4O2)n5cnc6c5ncnc6N)C
    OP(=O)(O)O    		 [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
    30297
    N7A    		 4 C11 H17 N3 O4 S InChI=1S/C11H17N3O4S/c12-
    19(17,18)10-5-3-9(4-6-10)
    14-11(16)13-7-1-2-8-15/h3
    -6,15H,1-2,7-8H2,(H2,12,1
    7,18)(H2,13,14,16);
    ZYHIIICNASUCRW-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)NCCCCO)S(=O)(=O)N; N[S](=
    O)(=O)c1ccc(NC(=O)NCCCCO)cc1; c1cc(S(=O)
    (=O)N)ccc1NC(=O)NCCCCO    		 4-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
    30298
    N7B    		 2 C31 H29 N7 O3 InChI=1S/C31H29N7O3/c1-2-
    28(40)37-25-15-21(8-11-27
    (25)41-13-12-39)24-17-32-
    30-29(24)31(34-19-33-30)3
    6-23-9-10-26-22(14-23)16-
    35-38(26)18-20-6-4-3-5-7-
    20/h3-11,14-17,19,39H,2,1
    2-13,18H2,1H3,(H,37,40)(H
    2,32,33,34,36);
    JWMTXHVHBHZXTN-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4c
    cc5n(Cc6ccccc6)ncc5c4)c23; CCC(=O)Nc1cc(
    ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc5c(c4)c
    nn5Cc6ccccc6    		 ~{N}-[2-(2-hydroxyethyloxy)-5-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
    30299
    N7C    		 1 C11 H11 N3 O InChI=1S/C11H11N3O/c1-3-1
    0(15)13-8-5-4-6-9-11(8)12
    -7-14(9)2/h3-7H,1H2,2H3,(
    H,13,15);
    SJPYQEXWGCASRI-UHFFFAOYSA-N    		 Cn1cnc2c(NC(=O)C=C)cccc12; Cn1cnc2c1cccc
    2NC(=O)C=C    		 ~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
    30300
    N7D    		 4 C11 H17 N3 O4 S InChI=1S/C11H17N3O4S/c12-
    19(17,18)10-5-3-4-9(8-10)
    14-11(16)13-6-1-2-7-15/h3
    -5,8,15H,1-2,6-7H2,(H2,12
    ,17,18)(H2,13,14,16);
    VHNLDERZDZTERH-UHFFFAOYSA-N    		 OCCCCNC(Nc1cc(ccc1)S(=O)(=O)N)=O; N[S](=
    O)(=O)c1cccc(NC(=O)NCCCCO)c1; c1cc(cc(c1
    )S(=O)(=O)N)NC(=O)NCCCCO    		 3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
    30301
    N7E
    ZINC000584905778    		 9 C15 H31 N2 O8 P InChI=1S/C15H31N2O8P/c1-1
    5(2,11-25-26(21,22)23)13(
    19)14(20)17-9-7-12(18)16-
    8-5-4-6-10-24-3/h13,19H,4
    -11H2,1-3H3,(H,16,18)(H,1
    7,20)(H2,21,22,23)/t13-/m
    0/s1;
    FOBYDOXAQNKICH-ZDUSSCGKSA-N    		 COCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]
    (O)(O)=O; OP(O)(=O)OCC(C(O)C(=O)NCCC(=O)
    NCCCCCOC)(C)C; CC(C)(COP(=O)(O)O)C(C(=O)
    NCCC(=O)NCCCCCOC)O; COCCCCCNC(=O)CCNC(=O
    )[C@H](O)C(C)(C)CO[P](O)(O)=O; CC(C)(COP
    (=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCCCOC)O    		 N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide
    30302
    N7F
    CHEMBL1951424
    ZINC000073278897    		 2 C29 H27 N7 O InChI=1S/C29H27N7O/c30-15
    -24-26-27(29(37)35(19-33-
    26)17-21-12-13-32-25-11-5
    -4-10-23(21)25)36(16-20-7
    -2-1-3-8-20)28(24)34-14-6
    -9-22(31)18-34/h1-5,7-8,1
    0-13,19,22H,6,9,14,16-18,
    31H2/t22-/m0/s1;
    WRJSBPQWADEDBH-QFIPXVFZSA-N    		 N[C@H]1CCCN(C1)c2n(Cc3ccccc3)c4C(=O)N(Cc
    5ccnc6ccccc56)C=Nc4c2C#N; c1ccc(cc1)Cn2c
    3c(c(c2N4CCCC(C4)N)C#N)N=CN(C3=O)Cc5ccnc
    6c5cccc6; N[CH]1CCCN(C1)c2n(Cc3ccccc3)c4
    C(=O)N(Cc5ccnc6ccccc56)C=Nc4c2C#N; N#Cc2
    c1N=CN(C(=O)c1n(c2N3CCCC(N)C3)Cc4ccccc4)
    Cc5c6ccccc6ncc5; c1ccc(cc1)Cn2c3c(c(c2N4
    CCC[C@@H](C4)N)C#N)N=CN(C3=O)Cc5ccnc6c5c
    ccc6    		 6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE
    30303
    N7G    		 16 C15 H30 N2 O4 InChI=1S/C15H30N2O4/c1-15
    (2,3)13(19)14(20)17-10-8-
    12(18)16-9-6-5-7-11-21-4/
    h13,19H,5-11H2,1-4H3,(H,1
    6,18)(H,17,20)/t13-/m0/s1;
    NABPYAZEODOCAF-ZDUSSCGKSA-N    		 COCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C; CC
    (C)(C)C(C(=O)NCCC(=O)NCCCCCOC)O; CC(C)(C
    )[C@H](C(=O)NCCC(=O)NCCCCCOC)O; CC(C)(C)
    C(O)C(NCCC(NCCCCCOC)=O)=O; COCCCCCNC(=O)
    CCNC(=O)[C@H](O)C(C)(C)C    		 (2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide
    30304
    N7H    		 2 C34 H29 Fe N5 O6 InChI=1S/C34H33N5O6.Fe/c1
    -7-20-16(3)24-14-27-21(8-
    2)18(5)32(37-27)34(39(44)
    45)33-19(6)23(10-12-31(42
    )43)29(38-33)15-28-22(9-1
    1-30(40)41)17(4)25(36-28)
    13-26(20)35-24;/h7-8,13-1
    5H,1-2,9-12H2,3-6H3,(H4,3
    5,36,37,38,40,41,42,43);/
    q;+4/p-4/b24-14-,25-13-,2
    6-13-,27-14-,28-15-,29-15
    -,34-32+,34-33+;;
    KYBKYUQKNYQUQX-GYHFSKQYSA-J    		 Cc1c2cc3[n+]4c(c(c5c(c(c6n5[Fe]47n2c(c1C
    =C)cc8[n+]7c(c6)C(=C8C)CCC(=O)[O-])CCC(=
    O)[O-])C)N(=O)=O)C(=C3C=C)C; [O-]C(=O)CC
    C1=C(C=7[N+]3=C1C=C5C(=C(C6=C(N(=O)=O)C8
    =[N+]4C(=Cc2c(c(c(n2[Fe]34N56)C=7)\C=C)C
    )C(\C=C)=C8C)C)CCC([O-])=O)C; CC1=C(CCC(
    [O-])=O)C2=[N@+]3C1=Cc4n5c(C=C6C(=C(C)C7
    =[N@+]6[Fe@]35[N@@]8C(=C2)C(=C(C)C8=C7[N
    ](=O)=O)CCC([O-])=O)C=C)c(C)c4C=C; CC1=C
    (CCC([O-])=O)C2=[N+]3C1=Cc4n5c(C=C6C(=C(
    C)C7=[N+]6[Fe]35[N]8C(=C2)C(=C(C)C8=C7[N
    ](=O)=O)CCC([O-])=O)C=C)c(C)c4C=C    		 DELTA-MESO NITROHEME
    30305
    N7I
    CHEMBL501870
    ZINC000012359045    		 12 C10 H12 O3 InChI=1S/C10H12O3/c1-13-1
    0-7-8(3-2-6-11)4-5-9(10)1
    2/h2-5,7,11-12H,6H2,1H3/b
    3-2+;
    JMFRWRFFLBVWSI-NSCUHMNNSA-N    		 COc1cc(C=CCO)ccc1O; COc1cc(\C=C\CO)ccc1O
    ; COc1cc(ccc1O)C=CCO; Oc1ccc(cc1OC)/C=C/
    CO; COc1cc(ccc1O)/C=C/CO    		 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol;
    Coniferyl alcohol
    30306
    N7J    		 3 C7 H7 N3 O4 S InChI=1S/C7H7N3O4S/c8-15(
    12,13)4-1-2-6-5(3-4)9-7(1
    0-11)14-6/h1-3,11H,(H,9,1
    0)(H2,8,12,13);
    LFVGWDIBDCWZBB-UHFFFAOYSA-N    		 c1cc2c(cc1S(=O)(=O)N)NC(=NO)O2; c1c(ccc2
    c1N/C(O2)=N/O)S(=O)(=O)N; N[S](=O)(=O)c1
    ccc2OC(Nc2c1)=NO; N[S](=O)(=O)c1ccc2OC(\
    Nc2c1)=N/O    		 (2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
    30307
    N7K    		 2 C29 H25 N7 O InChI=1S/C29H25N7O/c1-2-2
    6(37)34-22-10-6-9-20(13-2
    2)24-16-30-28-27(24)29(32
    -18-31-28)35-23-11-12-25-
    21(14-23)15-33-36(25)17-1
    9-7-4-3-5-8-19/h3-16,18H,
    2,17H2,1H3,(H,34,37)(H2,3
    0,31,32,35);
    OAEKXBTZBOTUIT-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2c[nH]c3ncnc(Nc4ccc5n
    (Cc6ccccc6)ncc5c4)c23; CCC(=O)Nc1cccc(c1
    )c2c[nH]c3c2c(ncn3)Nc4ccc5c(c4)cnn5Cc6cc
    ccc6    		 ~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
    30308
    N7L    		 1 C11 H13 F N2 O InChI=1S/C11H13FN2O/c1-7-
    2-3-13-6-10(7)14-11(15)9-
    4-8(9)5-12/h2-3,6,8-9H,4-
    5H2,1H3,(H,14,15)/t8-,9+/
    m0/s1;
    TYFFVSFZMUBUOV-DTWKUNHWSA-N    		 Cc1ccncc1NC(=O)[CH]2C[CH]2CF; Cc1ccncc1N
    C(=O)C2CC2CF; Cc1ccncc1NC(=O)[C@@H]2C[C@
    H]2CF; O=C(Nc1cnccc1C)C1CC1CF    		 (1R,2R)-2-(fluoromethyl)-N-(4-methylpyridin-3-yl)cyclopropane-1-carboxamide
    30309
    N7M    		 4 C9 H13 N3 O4 S InChI=1S/C9H13N3O4S/c10-1
    7(15,16)8-3-1-7(2-4-8)12-
    9(14)11-5-6-13/h1-4,13H,5
    -6H2,(H2,10,15,16)(H2,11,
    12,14);
    BDPLJVICBWZNIK-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)NCCO)cc1; c1cc(c
    cc1NC(=O)NCCO)S(=O)(=O)N; c1cc(S(=O)(=O)
    N)ccc1NC(=O)NCCO    		 4-{[(2-hydroxyethyl)carbamoyl]amino}benzene-1-sulfonamide
    30310
    N7N    		 2 C25 H30 N4 O6 InChI=1S/C25H30N4O6/c30-1
    4-16(13-21(31)32)27-23(33
    )20-10-9-17-6-2-4-8-19(25
    (35)29(17)20)28-24(34)22-
    18-7-3-1-5-15(18)11-12-26
    -22/h1,3,5,7,11-12,16-17,
    19-20,30H,2,4,6,8-10,13-1
    4H2,(H,27,33)(H,28,34)(H,
    31,32)/t16-,17-,19-,20-/m
    0/s1;
    AVBDMGZDLMBHDP-ZULIPRJHSA-N    		 c1ccc2c(c1)ccnc2C(=O)NC3CCCCC4CCC(N4C3=O
    )C(=O)NC(CC(=O)O)CO; OC[CH](CC(O)=O)NC(=
    O)[CH]1CC[CH]2CCCC[CH](NC(=O)c3nccc4cccc
    c34)C(=O)N12; c1ccc2c(c1)ccnc2C(=O)N[C@H
    ]3CCCC[C@H]4CC[C@H](N4C3=O)C(=O)N[C@@H](
    CC(=O)O)CO; OC[C@H](CC(O)=O)NC(=O)[C@@H]
    1CC[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34
    )C(=O)N12    		 (3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
    30311
    N7O
    ZINC000013982784    		 1 C19 H15 Cl F2 N O3 P S InChI=1S/C19H15ClF2NO3PS/
    c1-27(25,26)18(14-10-28-1
    7-5-3-12(20)9-13(14)17)19
    (24)23-7-6-11-2-4-15(21)1
    6(22)8-11/h2-10,18H,1H3,(
    H,23,24)(H,25,26)/b7-6+/t
    18-/m0/s1;
    SEXLHAASDZPHOM-DKFQHHCZSA-N    		 C[P](O)(=O)[CH](C(=O)NC=Cc1ccc(F)c(F)c1)
    c2csc3ccc(Cl)cc23; CP(=O)(C(c1csc2c1cc(c
    c2)Cl)C(=O)NC=Cc3ccc(c(c3)F)F)O; C[P](O)
    (=O)[C@H](C(=O)N/C=C/c1ccc(F)c(F)c1)c2cs
    c3ccc(Cl)cc23; Fc1ccc(cc1F)\C=C\NC(=O)C(
    c2c3cc(Cl)ccc3sc2)P(=O)(O)C; C[P@@](=O)(
    [C@@H](c1csc2c1cc(cc2)Cl)C(=O)N/C=C/c3cc
    c(c(c3)F)F)O    		 (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid
    30312
    N7P
    CHEMBL1234599
    DB03360
    ZINC000000119664    		 7 C7 H11 N O3 InChI=1S/C7H11NO3/c1-5(9)
    8-4-2-3-6(8)7(10)11/h6H,2
    -4H2,1H3,(H,10,11)/t6-/m0
    /s1;
    GNMSLDIYJOSUSW-LURJTMIESA-N    		 CC(=O)N1CCC[CH]1C(O)=O; CC(=O)N1CCC[C@H]
    1C(O)=O; OC(=O)C1N(C(=O)C)CCC1; CC(=O)N1
    CCC[C@H]1C(=O)O; CC(=O)N1CCCC1C(=O)O    		 1-ACETYL-L-PROLINE;
    N-ACETYLPROLINE
    30313
    N7Q    		 2 C29 H27 Cl N6 O4 InChI=1S/C29H27ClN6O4/c1-
    2-26(38)36-23-13-18(6-8-2
    5(23)39-12-11-37)21-15-32
    -28-27(21)29(34-17-33-28)
    35-19-7-9-24(22(30)14-19)
    40-16-20-5-3-4-10-31-20/h
    3-10,13-15,17,37H,2,11-12
    ,16H2,1H3,(H,36,38)(H2,32
    ,33,34,35);
    ITNSBESGJFQCLA-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4c
    cc(OCc5ccccn5)c(Cl)c4)c23; CCC(=O)Nc1cc(
    ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)C
    l)OCc5ccccn5    		 ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide
    30314
    N7R
    CHEMBL236593
    DB12228
    ZINC000028827350    		 2 C26 H27 F5 N6 O3 InChI=1S/C26H27F5N6O3/c27
    -18-4-1-3-17(21(18)28)15-
    6-7-19(23(38)36(13-15)14-
    26(29,30)31)33-24(39)35-1
    1-8-16(9-12-35)37-20-5-2-
    10-32-22(20)34-25(37)40/h
    1-5,10,15-16,19H,6-9,11-1
    4H2,(H,33,39)(H,32,34,40)
    /t15-,19-/m1/s1;
    CGDZXLJGHVKVIE-DNVCBOLYSA-N    		 Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CC[C@@H]
    (CC3)N4C(=O)Nc5ncccc45)C(=O)N(C2)CC(F)(F
    )F)c1F; c1cc(c(c(c1)F)F)C2CCC(C(=O)N(C2)
    CC(F)(F)F)NC(=O)N3CCC(CC3)N4c5cccnc5NC4=
    O; Fc1cccc([CH]2CC[CH](NC(=O)N3CC[CH](CC
    3)N4C(=O)Nc5ncccc45)C(=O)N(C2)CC(F)(F)F)
    c1F; c1cc(c(c(c1)F)F)[C@@H]2CC[C@H](C(=O
    )N(C2)CC(F)(F)F)NC(=O)N3CCC(CC3)N4c5cccn
    c5NC4=O; O=C(NC2C(=O)N(CC(F)(F)F)CC(c1cc
    cc(F)c1F)CC2)N5CCC(N4c3cccnc3NC4=O)CC5    		 N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
    30315
    N7S    		 4 C11 H17 N3 O5 S InChI=1S/C11H17N3O5S/c12-
    20(18,19)8-3-4-10(16)9(7-
    8)14-11(17)13-5-1-2-6-15/
    h3-4,7,15-16H,1-2,5-6H2,(
    H2,12,18,19)(H2,13,14,17);
    YIESVFNRTQHBOZ-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCCCO)c1; c
    1cc(cc(c1O)NC(NCCCCO)=O)S(N)(=O)=O; c1cc
    (c(cc1S(=O)(=O)N)NC(=O)NCCCCO)O    		 4-hydroxy-3-{[(4-hydroxybutyl)carbamoyl]amino}benzene-1-sulfonamide
    30316
    N7T
    ZINC000079036671    		 6 C11 H19 N O9 InChI=1S/C11H19NO9/c13-4-
    7(15)10(19)9(18)6(14)3-12
    -5(11(20)21)1-2-8(16)17/h
    5,7,9-10,12-13,15,18-19H,
    1-4H2,(H,16,17)(H,20,21)/
    t5-,7+,9+,10+/m0/s1;
    PUFNBARRTADWAC-AJGMQJJTSA-N    		 OC[CH](O)[CH](O)[CH](O)C(=O)CN[CH](CCC(O
    )=O)C(O)=O; OC[C@@H](O)[C@@H](O)[C@H](O)
    C(=O)CN[C@@H](CCC(O)=O)C(O)=O; C(CC(=O)O
    )C(C(=O)O)NCC(=O)C(C(C(CO)O)O)O; C(CC(=O
    )O)[C@@H](C(=O)O)NCC(=O)[C@H]([C@@H]([C@
    @H](CO)O)O)O    		 (2~{S})-2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid
    30317
    N7U    		 4 C19 H16 N3 O3 P InChI=1S/C19H16N3O3P/c23-
    26(24,25)16-11-9-15(10-12
    -16)20-19-18(14-6-2-1-3-7
    -14)21-17-8-4-5-13-22(17)
    19/h1-13,20H,(H2,23,24,25
    );
    PVOVQXFFCUTLSZ-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(n3ccccc3n2)Nc4ccc(cc4)P(=O
    )(O)O; O[P](O)(=O)c1ccc(Nc2n3ccccc3nc2c4
    ccccc4)cc1; O=P(O)(O)c1ccc(cc1)Nc1c(nc2c
    cccn12)c1ccccc1    		 (4-{[(4S)-2-phenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)phosphonic acid
    30318
    N7V    		 1 C15 H13 N3 O6 S InChI=1S/C15H13N3O6S/c1-9
    (10-2-4-11(5-3-10)18(20)2
    1)17-13-8-12(25(16,22)23)
    6-7-14(13)24-15(17)19/h2-
    9H,1H3,(H2,16,22,23)/t9-/
    m0/s1;
    VUWITMBBSGBZNQ-VIFPVBQESA-N    		 c12c(ccc(c1)S(=O)(=O)N)OC(N2C(c3ccc(cc3)
    [N+]([O-])=O)C)=O; CC(c1ccc(cc1)[N+](=O)
    [O-])N2c3cc(ccc3OC2=O)S(=O)(=O)N; C[CH](
    N1C(=O)Oc2ccc(cc12)[S](N)(=O)=O)c3ccc(cc
    3)[N+]([O-])=O; C[C@@H](c1ccc(cc1)[N+](=
    O)[O-])N2c3cc(ccc3OC2=O)S(=O)(=O)N; C[C@
    H](N1C(=O)Oc2ccc(cc12)[S](N)(=O)=O)c3ccc
    (cc3)[N+]([O-])=O    		 3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
    30319
    N7W    		 2 C31 H32 Cl N7 O3 InChI=1S/C31H32ClN7O3/c1-
    4-28(40)38-25-15-20(8-10-
    27(25)41-14-13-39(2)3)23-
    17-34-30-29(23)31(36-19-3
    5-30)37-21-9-11-26(24(32)
    16-21)42-18-22-7-5-6-12-3
    3-22/h5-12,15-17,19H,4,13
    -14,18H2,1-3H3,(H,38,40)(
    H2,34,35,36,37);
    WZMIGEKETGVQLI-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3c2c(n
    cn3)Nc4ccc(c(c4)Cl)OCc5ccccn5; CCC(=O)Nc
    1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4ccc(OC
    c5ccccn5)c(Cl)c4)c23    		 ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide
    30320
    N7X    		 0 C13 H22 N3 O8 P S InChI=1S/C13H22N3O8PS/c1-
    7-5-16(13(18)15-11(7)14)1
    2-10(22-4-3-21-2)9(17)8(2
    4-12)6-23-25(19,20)26/h5,
    8-10,12,17H,3-4,6H2,1-2H3
    ,(H2,14,15,18)(H2,19,20,2
    6)/t8-,9-,10-,12-/m1/s1;
    UINDLFLAAYRFRN-DNRKLUKYSA-N    		 CC1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=S)(O)O
    )O)OCCOC; COCCO[CH]1[CH](O)[CH](CO[P](O)
    (O)=S)O[CH]1N2C=C(C)C(=NC2=O)N; C(COC)OC
    1C(OC(C1O)COP(O)(O)=S)N2C(N=C(C(C)=C2)N)
    =O; COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(
    O)=S)O[C@H]1N2C=C(C)C(=NC2=O)N; CC1=CN(C
    (=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C
    OP(=S)(O)O)O)OCCOC    		 5'-O-[(R)-hydroxy(sulfanylidene)-lambda~5~-phosphanyl]-2'-O-(2-methoxyethyl)-5-methylcytidine
    30321
    N7Y    		 2 C10 H17 N5 O16 P4 InChI=1S/C10H17N5O16P4/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-6(16)7(29-35(25,26)
    31-33(20,21)22)4(28-10)1-
    27-34(23,24)30-32(17,18)1
    9/h2-4,6-7,10,16H,1H2,(H,
    23,24)(H,25,26)(H2,11,12,
    13)(H2,17,18,19)(H2,20,21
    ,22)/t4-,6-,7-,10-/m1/s1;
    DWZMGWMGGHNJLF-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O
    )[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C
    O[P](O)(=O)O[P](O)(O)=O)[C@@H](O[P](O)(=
    O)O[P](O)(O)=O)[C@H]3O; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O
    )OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N; c1n
    c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=
    O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N; O(P(=O)(
    O)O)P(O)(OC1C(C(OC1COP(=O)(O)OP(=O)(O)O)
    n2cnc3c(ncnc23)N)O)=O    		 adenosine 3',5'-bis(trihydrogen diphosphate)
    30322
    N7Z    		 2 C30 H29 Cl N6 O4 InChI=1S/C30H29ClN6O4/c1-
    2-27(39)37-24-14-19(7-9-2
    6(24)40-13-5-12-38)22-16-
    33-29-28(22)30(35-18-34-2
    9)36-20-8-10-25(23(31)15-
    20)41-17-21-6-3-4-11-32-2
    1/h3-4,6-11,14-16,18,38H,
    2,5,12-13,17H2,1H3,(H,37,
    39)(H2,33,34,35,36);
    FIXWLDLWQJFGNR-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1OCCCO)c2c[nH]c3ncnc(Nc4
    ccc(OCc5ccccn5)c(Cl)c4)c23; CCC(=O)Nc1cc
    (ccc1OCCCO)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4
    )Cl)OCc5ccccn5    		 ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(3-oxidanylpropoxy)phenyl]propanamide
    30323
    N80    		 0 C7 H11 N O2 InChI=1S/C7H11NO2/c1-2-8-
    5-3-4-6(8)7(9)10/h2,6H,1,
    3-5H2,(H,9,10)/t6-/m0/s1;
    XOTIFFOSEYHBBR-LURJTMIESA-N    		 C=CN1CCCC1C(=O)O; C=CN1CCC[C@H]1C(=O)O;
    OC(=O)[CH]1CCCN1C=C; OC(=O)[C@@H]1CCCN1C
    =C; O=C(O)C1N(\C=C)CCC1    		 1-ethenyl-L-proline
    30324
    N81
    DB01727
    ZINC000000895175    		 2 C6 H8 O7 InChI=1S/C6H8O7/c7-3(8)1-
    2(5(10)11)4(9)6(12)13/h2,
    4,9H,1H2,(H,7,8)(H,10,11)
    (H,12,13)/t2-,4-/m0/s1;
    ODBLHEXUDAPZAU-OKKQSCSOSA-N    		 C([C@@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O;
    OC(C(CC(O)=O)C(O)=O)C(O)=O; O[C@@H]([C@H
    ](CC(O)=O)C(O)=O)C(O)=O; C(C(C(C(=O)O)O)
    C(=O)O)C(=O)O; O[CH]([CH](CC(O)=O)C(O)=O
    )C(O)=O    		 3-carboxy-2,3-dideoxy-D-erythro-pentaric acid
    30325
    N82    		 2 C34 H33 N7 O4 InChI=1S/C34H33N7O4/c1-4-
    29(42)39-27-17-22(11-14-2
    8(27)45-16-15-40(2)3)26-1
    8-35-31-30(26)32(37-20-36
    -31)38-23-12-9-21(10-13-2
    3)19-41-33(43)24-7-5-6-8-
    25(24)34(41)44/h5-14,17-1
    8,20H,4,15-16,19H2,1-3H3,
    (H,39,42)(H2,35,36,37,38);
    AAWACOFFDRTXNP-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3c2c(n
    cn3)Nc4ccc(cc4)CN5C(=O)c6ccccc6C5=O; CCC
    (=O)Nc1cc(ccc1OCCN(C)C)c2c[nH]c3ncnc(Nc4
    ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23    		 ~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide
    30326
    N83
    CHEMBL3309327
    ZINC000035092516    		 1 C8 H8 N2 O InChI=1S/C8H8N2O/c1-2-8(1
    1)10-7-4-3-5-9-6-7/h2-6H,
    1H2,(H,10,11);
    RMJWTHQXDHWUKO-UHFFFAOYSA-N    		 C=CC(=O)Nc1cccnc1 ~{N}-pyridin-3-ylprop-2-enamide
    30327
    N84    		 4 C13 H14 N4 O4 S InChI=1S/C13H14N4O4S/c14-
    22(20,21)10-1-2-12(18)11(
    7-10)17-13(19)16-8-9-3-5-
    15-6-4-9/h1-7,18H,8H2,(H2
    ,14,20,21)(H2,16,17,19);
    QHMKXYXSZRKDAT-UHFFFAOYSA-N    		 c1cc(cc(c1O)NC(NCc2ccncc2)=O)S(N)(=O)=O;
    c1cc(c(cc1S(=O)(=O)N)NC(=O)NCc2ccncc2)O
    ; N[S](=O)(=O)c1ccc(O)c(NC(=O)NCc2ccncc2
    )c1    		 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide
    30328
    N85
    CHEMBL2030479
    ZINC000084668998    		 2 C16 H19 N3 O7 InChI=1S/C16H19N3O7/c20-6
    -10-11(21)12(22)13(23)15(
    26-10)19-16(25)18-14(24)9
    -5-7-3-1-2-4-8(7)17-9/h1-
    5,10-13,15,17,20-23H,6H2,
    (H2,18,19,24,25)/t10-,11-
    ,12+,13-,15-/m1/s1;
    KAFZFGVMCHNQST-ZHZXCYKASA-N    		 OC[C@H]1O[C@@H](NC(=O)NC(=O)c2[nH]c3cccc
    c3c2)[C@H](O)[C@@H](O)[C@@H]1O; c1ccc2c(
    c1)cc([nH]2)C(=O)NC(=O)NC3C(C(C(C(O3)CO)
    O)O)O; c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)N[
    C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O
    )O; O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3cc2
    ccccc2n3; OC[CH]1O[CH](NC(=O)NC(=O)c2[nH
    ]c3ccccc3c2)[CH](O)[CH](O)[CH]1O    		 N-[(1H-indol-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
    30329
    N86    		 1 C12 H10 N2 O InChI=1S/C12H10N2O/c1-2-1
    2(15)14-10-6-5-9-4-3-7-13
    -11(9)8-10/h2-8H,1H2,(H,1
    4,15);
    HUCVNAKJPDEIAX-UHFFFAOYSA-N    		 C=CC(=O)Nc1ccc2cccnc2c1 ~{N}-quinolin-7-ylprop-2-enamide
    30330
    N87
    ZINC000066157181    		 34 C20 H18 O6 InChI=1S/C20H18O6/c21-16-
    11-20(26,19(24)25)10-15(1
    8(16)23)13-7-4-8-14(9-13)
    17(22)12-5-2-1-3-6-12/h1-
    10,16,18,21,23,26H,11H2,(
    H,24,25)/t16-,18-,20+/m1/
    s1;
    XHOCFTKQBAZROZ-POAQFYNOSA-N    		 c1ccc(cc1)C(=O)c2cccc(c2)C3=C[C@](C[C@H]
    ([C@@H]3O)O)(C(=O)O)O; O[C@@H]1C[C@@](O)
    (C=C([C@H]1O)c2cccc(c2)C(=O)c3ccccc3)C(O
    )=O; O=C(O)C3(O)C=C(c2cccc(C(=O)c1ccccc1
    )c2)C(O)C(O)C3; c1ccc(cc1)C(=O)c2cccc(c2
    )C3=CC(CC(C3O)O)(C(=O)O)O; O[CH]1C[C](O)
    (C=C([CH]1O)c2cccc(c2)C(=O)c3ccccc3)C(O)
    =O    		 (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid
    30331
    N88
    ZINC000066157184    		 14 C12 H19 N O6 InChI=1S/C12H19NO6/c1-11(
    2,3)13-9(16)6-4-12(19,10(
    17)18)5-7(14)8(6)15/h4,7-
    8,14-15,19H,5H2,1-3H3,(H,
    13,16)(H,17,18)/t7-,8-,12
    +/m1/s1;
    BDNCEUNKGWSSTP-RWYTXXIDSA-N    		 CC(C)(C)NC(=O)C1=C[C@](O)(C[C@@H](O)[C@@
    H]1O)C(O)=O; CC(C)(C)NC(=O)C1=C[C@](C[C@
    H]([C@@H]1O)O)(C(=O)O)O; CC(C)(C)NC(=O)C
    1=C[C](O)(C[CH](O)[CH]1O)C(O)=O; O=C(O)C
    1(O)C=C(C(=O)NC(C)(C)C)C(O)C(O)C1; CC(C)
    (C)NC(=O)C1=CC(CC(C1O)O)(C(=O)O)O    		 (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
    30332
    N8A    		 4 C14 H16 N4 O4 S InChI=1S/C14H16N4O4S/c15-
    23(21,22)11-4-5-13(19)12(
    9-11)18-14(20)17-8-6-10-3
    -1-2-7-16-10/h1-5,7,9,19H
    ,6,8H2,(H2,15,21,22)(H2,1
    7,18,20);
    BTQJGTGBPQIYNN-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccn2)
    c1; c1cccnc1CCNC(Nc2cc(ccc2O)S(=O)(=O)N)
    =O; c1ccnc(c1)CCNC(=O)Nc2cc(ccc2O)S(=O)(
    =O)N    		 4-hydroxy-3-({[2-(pyridin-2-yl)ethyl]carbamoyl}amino)benzene-1-sulfonamide
    30333
    N8C
    ZINC000001666938    		 4 C8 H17 N O2 InChI=1S/C8H17NO2/c1-2-3-
    4-5-6-7-8-9(10)11/h2-8H2,
    1H3;
    KLGHUFNKRIWCDQ-UHFFFAOYSA-N    		 [O-][N+](=O)CCCCCCCC; CCCCCCCC[N+]([O-])
    =O; CCCCCCCC[N+](=O)[O-]    		 1-nitrooctane
    30334
    N8E
    DB08249
    ZINC000016051619    		 0 C18 H38 O6 InChI=1S/C18H38O6/c1-2-3-
    4-5-6-7-9-20-11-13-22-15-
    17-24-18-16-23-14-12-21-1
    0-8-19/h19H,2-18H2,1H3;
    MJELOWOAIAAUJT-UHFFFAOYSA-N    		 CCCCCCCCOCCOCCOCCOCCOCCO; O(CCO)CCOCCOCC
    OCCOCCCCCCCC    		 3,6,9,12,15-PENTAOXATRICOSAN-1-OL;
    N-OCTYLPENTAOXYETHYLENE;
    PENTAETHYLENE GLYCOL MONOOCTYL ETHER;
    OCTYLPENTAGLYCOL N-OCTYLPENTAOXYETHYLENE
    30335
    N8F    		 2 C12 H13 N O4 S InChI=1S/C12H13NO4S/c14-1
    1-7-6-9(12(15)13-11)8-18(
    16,17)10-4-2-1-3-5-10/h1-
    5,9H,6-8H2,(H,13,14,15)/t
    9-/m1/s1;
    JPOLQZHTTNLNIA-SECBINFHSA-N    		 c1ccc(cc1)S(=O)(=O)C[C@H]2CCC(=O)NC2=O;
    O=C1CC[C@H](C[S](=O)(=O)c2ccccc2)C(=O)N1
    ; O=C1CC[CH](C[S](=O)(=O)c2ccccc2)C(=O)N
    1; c1ccc(cc1)S(=O)(=O)CC2CCC(=O)NC2=O    		 (3~{S})-3-(phenylsulfonylmethyl)piperidine-2,6-dione
    30336
    N8G
    CHEMBL192771
    ZINC000013642543    		 2 C8 H13 F N3 O12 P3 S InChI=1S/C8H13FN3O12P3S/c
    9-4-1-12(8(13)11-7(4)10)5
    -3-28-6(22-5)2-21-26(17,1
    8)24-27(19,20)23-25(14,15
    )16/h1,5-6H,2-3H2,(H,17,1
    8)(H,19,20)(H2,10,11,13)(
    H2,14,15,16)/t5-,6+/m1/s1;
    WIEOLFZNMKSGEX-RITPCOANSA-N    		 NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(O)=O)O2; NC1=NC(=O)
    N(C=C1F)[C@H]2CS[C@@H](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O2; C1C(OC(S1)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)
    F; C1[C@@H](O[C@@H](S1)COP(=O)(O)OP(=O)(
    O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F    		 [[(2~{S},5~{R})-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    30337
    N8I    		 2 C26 H22 N3 O3 P InChI=1S/C26H22N3O3P/c30-
    33(31,32)18-19-11-13-23(1
    4-12-19)27-26-25(21-9-5-2
    -6-10-21)28-24-17-22(15-1
    6-29(24)26)20-7-3-1-4-8-2
    0/h1-17,27H,18H2,(H2,30,3
    1,32);
    ORMINEGKRFWUKK-UHFFFAOYSA-N    		 O[P](O)(=O)Cc1ccc(Nc2n3ccc(cc3nc2c4ccccc
    4)c5ccccc5)cc1; c1ccc(cc1)c2ccn3c(c2)nc(
    c3Nc4ccc(cc4)CP(=O)(O)O)c5ccccc5; O=P(O)
    (O)Cc1ccc(cc1)Nc1c(nc2cc(ccn12)c1ccccc1)
    c1ccccc1    		 [(4-{[(4S)-2,7-diphenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)methyl]phosphonic acid
    30338
    N8J
    CHEMBL5183445    		 1 C27 H26 Cl2 N2 O4 S InChI=1S/C27H26Cl2N2O4S/c
    28-21-10-11-22(23(29)14-2
    1)26-16-31(15-18-7-4-8-18
    )24-13-20(9-12-25(24)35-2
    6)27(32)30-36(33,34)17-19
    -5-2-1-3-6-19/h1-3,5-6,9-
    14,18,26H,4,7-8,15-17H2,(
    H,30,32)/t26-/m1/s1;
    HEKXNQLQQLOBSI-AREMUKBSSA-N    		 c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(C
    C(O3)c4ccc(cc4Cl)Cl)CC5CCC5; Clc1ccc([CH
    ]2CN(CC3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=
    O)Cc5ccccc5)c(Cl)c1; Clc1ccc([C@H]2CN(CC
    3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=O)Cc5cc
    ccc5)c(Cl)c1; c1ccc(cc1)CS(=O)(=O)NC(=O)
    c2ccc3c(c2)N(C[C@@H](O3)c4ccc(cc4Cl)Cl)C
    C5CCC5; N2(CC1CCC1)CC(Oc3c2cc(cc3)C(NS(C
    c4ccccc4)(=O)=O)=O)c5ccc(Cl)cc5Cl    		 (2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
    30339
    N8K
    CHEMBL4633637    		 4 C25 H23 F N6 O2 InChI=1S/C25H23FN6O2/c1-2
    -34-18-10-11-20(28-15-18)
    24-31-30-23(32(24)22-9-4-
    3-7-19(22)26)16-13-17(14-
    16)29-25(33)21-8-5-6-12-2
    7-21/h3-12,15-17H,2,13-14
    H2,1H3,(H,29,33)/t16-,17-;
    ZBRBBDJXHBEGHX-QAQDUYKDSA-N    		 CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)N
    C(=O)c5ccccn5; CCOc1ccc(nc1)c2nnc([CH]3C
    [CH](C3)NC(=O)c4ccccn4)n2c5ccccc5F; CCOc
    1ccc(nc1)c2nnc([C@H]3C[C@@H](C3)NC(=O)c4
    ccccn4)n2c5ccccc5F    		 ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
    30340
    N8L    		 1 C16 H20 N4 O InChI=1S/C16H20N4O/c1-3-1
    4(21)20-10-4-5-13(20)15-1
    1(2)18-19-16(15)12-6-8-17
    -9-7-12/h6-9,13H,3-5,10H2
    ,1-2H3,(H,18,19)/t13-/m0/
    s1;
    RISJZZLPUZQNDI-ZDUSSCGKSA-N    		 CCC(=O)N1CCC[C@H]1c2c([nH]nc2c3ccncc3)C;
    CCC(=O)N1CCCC1c2c([nH]nc2c3ccncc3)C; CC
    C(=O)N1CCC[C@H]1c2c(C)[nH]nc2c3ccncc3; C
    CC(=O)N1CCC[CH]1c2c(C)[nH]nc2c3ccncc3    		 1-[(2~{S})-2-(5-methyl-3-pyridin-4-yl-1~{H}-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
    30341
    N8M
    CHEMBL516214
    ZINC000040406101    		 2 C13 H20 N6 O3 InChI=1S/C13H20N6O3/c1-6-
    17-8-11(14)15-5-16-12(8)1
    9(6)13-10(21)9(20)7(22-13
    )4-18(2)3/h5,7,9-10,13,20
    -21H,4H2,1-3H3,(H2,14,15,
    16)/t7-,9-,10-,13-/m1/s1;
    BDRUNDKEQQVJJG-QYVSTXNMSA-N    		 CN(C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(
    C)nc3c(N)ncnc23; Cc1nc2c(ncnc2n1C3C(C(C(
    O3)CN(C)C)O)O)N; Cc1nc2c(ncnc2n1[C@H]3[C
    @@H]([C@@H]([C@H](O3)CN(C)C)O)O)N; CN(C)
    C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)n
    cnc23; n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(
    C)C)N    		 5'-deoxy-5'-(dimethylamino)-8-methyladenosine
    30342
    N8N
    ZINC000000431391    		 1 C14 H11 Cl N2 O S InChI=1S/C14H11ClN2OS/c15
    -10-4-3-5-11(8-10)17-13(1
    8)9-19-14(17)12-6-1-2-7-1
    6-12/h1-8,14H,9H2/t14-/m0
    /s1;
    XBARGMZJUZLYLI-AWEZNQCLSA-N    		 Clc1cccc(c1)N2[CH](SCC2=O)c3ccccn3; O=C2
    N(c1cc(Cl)ccc1)C(SC2)c3ncccc3; Clc1cccc(
    c1)N2[C@@H](SCC2=O)c3ccccn3; c1ccnc(c1)[
    C@H]2N(C(=O)CS2)c3cccc(c3)Cl; c1ccnc(c1)
    C2N(C(=O)CS2)c3cccc(c3)Cl    		 (2S)-3-(3-chlorophenyl)-2-(pyridin-2-yl)-1,3-thiazolidin-4-one
    30343
    N8O    		 1 C12 H15 N5 O InChI=1S/C12H15N5O/c1-5-1
    1(18)14-9-7-12(16(3)4)17-
    10(13-9)6-8(2)15-17/h5-7H
    ,1H2,2-4H3,(H,13,14,18);
    WVEPRWKIGLLCKS-UHFFFAOYSA-N    		 CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12; Cc1cc2
    nc(cc(n2n1)N(C)C)NC(=O)C=C    		 ~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide
    30344
    N8P
    CHEMBL3137742
    ZINC000000119667    		 5 C7 H11 N O3 InChI=1S/C7H11NO3/c1-5(9)
    8-4-2-3-6(8)7(10)11/h6H,2
    -4H2,1H3,(H,10,11)/t6-/m1
    /s1;
    GNMSLDIYJOSUSW-ZCFIWIBFSA-N    		 CC(=O)N1CCC[CH]1C(O)=O; O=C(N1C(C(=O)O)C
    CC1)C; CC(=O)N1CCC[C@@H]1C(=O)O; CC(=O)N
    1CCC[C@@H]1C(O)=O; CC(=O)N1CCCC1C(=O)O    		 N-ACETYL-D-PROLINE
    30345
    N8Q
    ZINC000006926613    		 2 C12 H14 N4 O S InChI=1S/C12H14N4OS/c18-1
    2-15-14-11(9-3-1-5-13-7-9
    )16(12)8-10-4-2-6-17-10/h
    1,3,5,7,10H,2,4,6,8H2,(H,
    15,18)/t10-/m0/s1;
    UPESTZWCQNGAJI-JTQLQIEISA-N    		 S=C1NN=C(N1C[C@@H]2CCCO2)c3cccnc3; c1cc(
    cnc1)C2=NNC(=S)N2C[C@@H]3CCCO3; S=C1NN=C
    (N1C[CH]2CCCO2)c3cccnc3; c1cc(cnc1)C2=NN
    C(=S)N2CC3CCCO3    		 4-[[(2~{S})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{H}-1,2,4-triazole-5-thione
    30346
    N8R
    CHEMBL1201217
    DB00645
    ZINC000001530940    		 8 C18 H27 N O2 InChI=1S/C18H27NO2/c1-2-3
    -15-21-17-9-7-16(8-10-17)
    18(20)11-14-19-12-5-4-6-1
    3-19/h7-10H,2-6,11-15H2,1
    H3;
    BZEWSEKUUPWQDQ-UHFFFAOYSA-N    		 CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2; CCCCOc1c
    cc(cc1)C(=O)CCN1CCCCC1    		 Dyclonine;
    1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one
    30347
    N8S
    CHEMBL4752754    		 1 C26 H20 Cl F2 N7 O3 S InChI=1S/C26H20ClF2N7O3S/
    c1-13-17(11-36(2)34-13)14
    -9-15-23(31-12-32-25(15)3
    0)16(10-14)26(37)33-24-18
    (27)7-8-20(22(24)29)35-40
    (38,39)21-6-4-3-5-19(21)2
    8/h3-12,35H,1-2H3,(H,33,3
    7)(H2,30,31,32);
    SLZQHMNLJFHHQH-UHFFFAOYSA-N    		 Cn1cc(c(C)n1)c2cc3c(N)ncnc3c(c2)C(=O)Nc4
    c(Cl)ccc(N[S](=O)(=O)c5ccccc5F)c4F; Cc1c
    (cn(n1)C)c2cc3c(c(c2)C(=O)Nc4c(ccc(c4F)N
    S(=O)(=O)c5ccccc5F)Cl)ncnc3N; c5c(c2cc1c
    (ncnc1c(c2)C(Nc3c(Cl)ccc(c3F)NS(c4c(cccc
    4)F)(=O)=O)=O)N)c(C)nn5C    		 4-amino-N-(6-chloro-2-fluoro-3-{[(2-fluorophenyl)sulfonyl]amino}phenyl)-6-(1,3-dimethyl-1H-pyrazol-4-yl)quinazoline-8-carboxamide
    30348
    N8T
    CHEMBL129108
    ZINC000013492741    		 1 C34 H41 N3 S InChI=1S/C34H41N3S/c1(3-1
    3-23-35-33-25-15-5-9-19-2
    9(25)36-30-20-10-6-16-26(
    30)33)2-4-14-24-38-34-27-
    17-7-11-21-31(27)37-32-22
    -12-8-18-28(32)34/h5,7,9,
    11,15,17,19,21H,1-4,6,8,1
    0,12-14,16,18,20,22-24H2,
    (H,35,36);
    COEYCPFFRLYNSC-UHFFFAOYSA-N    		 n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCCSc4c6c(
    nc5c4CCCC5)cccc6; C(CCCCSc1c2CCCCc2nc3cc
    ccc13)CCCNc4c5CCCCc5nc6ccccc46; c1ccc2c(
    c1)c(c3c(n2)CCCC3)NCCCCCCCCSc4c5ccccc5nc
    6c4CCCC6    		 N-[8-(1,2,3,4-TETRAHYDROACRIDIN-9-YLTHIO)OCTYL]-1,2,3,4-TETRAHYDROACRIDIN-9-AMINE;
    N-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)-8-[(1,2,3,4-TETRAHYDROACRIDIN-9-YL)THIO]-O CTAN-1-AMINE
    30349
    N8U    		 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c1-2-
    15(13,14)12-8-3-4-9-7(5-8
    )6-10-11-9/h3-6,12H,2H2,1
    H3,(H,10,11);
    RCLHSLDLIZMGRM-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccc2[nH]ncc2c1; CCS(=O)(
    =O)Nc1ccc2c(c1)cn[nH]2    		 ~{N}-(1~{H}-indazol-5-yl)ethanesulfonamide
    30350
    N8V
    CHEMBL1922581    		 13 C15 H29 N O4 InChI=1S/C15H29NO4/c1-2-3
    -4-5-6-7-8-16-12-9-11(10-
    17)13(18)15(20)14(12)19/h
    9,12-20H,2-8,10H2,1H3/t12
    -,13+,14+,15+/m1/s1;
    UPZUHYMBTUUPML-QPSCCSFWSA-N    		 CCCCCCCCN[CH]1C=C(CO)[CH](O)[CH](O)[CH]1
    O; OC1C(NCCCCCCCC)C=C(C(O)C1O)CO; CCCCCC
    CCN[C@@H]1C=C([C@@H]([C@@H]([C@H]1O)O)O)
    CO; CCCCCCCCNC1C=C(C(C(C1O)O)O)CO; CCCCC
    CCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1
    O    		 (1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
    30351
    N8W    		 0 C9 H14 N2 O5 InChI=1S/C9H14N2O5/c1-4(1
    2)10-5-2-11-6(3-16-9(11)1
    5)8(14)7(5)13/h5-8,13-14H
    ,2-3H2,1H3,(H,10,12)/t5-,
    6+,7+,8-/m0/s1;
    MKTHKMZBVDELIA-OSMVPFSASA-N    		 CC(=O)N[CH]1CN2[CH](COC2=O)[CH](O)[CH]1O
    ; CC(=O)N[C@H]1CN2[C@H](COC2=O)[C@@H]([C
    @@H]1O)O; CC(=O)N[C@H]1CN2[C@H](COC2=O)[
    C@H](O)[C@@H]1O; CC(=O)NC1CN2C(COC2=O)C(
    C1O)O    		 ~{N}-[(6~{S},7~{R},8~{S},8~{a}~{R})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]ethanamide
    30352
    N8X    		 1 C13 H16 N4 O InChI=1S/C13H16N4O/c1-9-4
    -10(2)6-11(5-9)7-12(18)15
    -13-16-14-8-17(13)3/h4-6,
    8H,7H2,1-3H3,(H,15,16,18);
    UDMVRKGFUBDAMY-UHFFFAOYSA-N    		 Cc1cc(cc(c1)CC(=O)Nc2nncn2C)C; O=C(Nc1nn
    cn1C)Cc1cc(C)cc(C)c1; Cn1cnnc1NC(=O)Cc2c
    c(C)cc(C)c2    		 2-(3,5-dimethylphenyl)-N-(4-methyl-4H-1,2,4-triazol-3-yl)acetamide
    30353
    N8Y
    ZINC000071618102    		 3 C9 H9 N3 O InChI=1S/C9H9N3O/c1-13-6-
    2-3-8-7(4-6)9(10)12-5-11-
    8/h2-5H,1H3,(H2,10,11,12);
    QVBPHARYACNVKM-UHFFFAOYSA-N    		 COc1ccc2c(c1)c(ncn2)N; COc1ccc2ncnc(N)c2
    c1    		 6-methoxyquinazolin-4-amine
    30354
    N8Z
    CHEMBL1560494
    ZINC000006519993    		 2 C9 H12 Cl N5 S InChI=1S/C9H12ClN5S/c1-4-
    15-8(11-12-9(15)16)7-6(10
    )5(2)14(3)13-7/h4H2,1-3H3
    ,(H,12,16);
    JETJARLUFXKWGL-UHFFFAOYSA-N    		 CCn1c(S)nnc1c2nn(C)c(C)c2Cl; CCn1c(nnc1S
    )c2c(c(n(n2)C)C)Cl    		 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol
    30355
    N90
    CHEMBL43064
    DB00568
    ZINC000019632891    		 1 C26 H28 N2 InChI=1S/C26H28N2/c1-4-11
    -23(12-5-1)13-10-18-27-19
    -21-28(22-20-27)26(24-14-
    6-2-7-15-24)25-16-8-3-9-1
    7-25/h1-17,26H,18-22H2/b1
    3-10+;
    DERZBLKQOCDDDZ-JLHYYAGUSA-N    		 C1CN(CCN1CC=Cc2ccccc2)C(c3ccccc3)c4ccccc
    4; C1CN(CCN1C/C=C/c2ccccc2)C(c3ccccc3)c4
    ccccc4; c1ccc(cc1)/C=C/CN2CCN(CC2)C(c3cc
    ccc3)c4ccccc4; c1ccc(cc1)C=CCN2CCN(CC2)C
    (c3ccccc3)c4ccccc4; c1ccccc1C(c1ccccc1)N
    1CCN(CC1)C/C=C/c1ccccc1    		 1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine;
    Cinnarizine
    30356
    N91
    CHEMBL1300388
    ZINC000000577551    		 1 C10 H11 N3 O InChI=1S/C10H11N3O/c1-7(1
    4)12-8-3-4-10-9(5-8)11-6-
    13(10)2/h3-6H,1-2H3,(H,12
    ,14);
    KAWIUNXJBSAKNK-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2c(c1)ncn2C; Cn1cnc2cc(NC(C)
    =O)ccc12    		 N-(1-METHYLBENZIMIDAZOL-5-YL)ACETAMIDE
    30357
    N92
    CHEMBL4635554
    ZINC000002859320    		 1 C16 H11 Cl N2 O3 S InChI=1S/C16H11ClN2O3S/c1
    7-10-3-1-9(2-4-10)13-8-23
    -16(19-13)18-11-5-6-12(15
    (21)22)14(20)7-11/h1-8,20
    H,(H,18,19)(H,21,22);
    NSPLXNBEHSXYHJ-UHFFFAOYSA-N    		 OC(=O)c1ccc(Nc2scc(n2)c3ccc(Cl)cc3)cc1O;
    c1cc(ccc1c2csc(n2)Nc3ccc(c(c3)O)C(=O)O)
    Cl    		 4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxidanyl-benzoic acid
    30358
    N93
    ZINC000584905782    		 1 C16 H16 Cl3 N5 InChI=1S/C16H16Cl3N5/c1-2
    4(16-21-13-2-3-14(19)22-1
    5(13)23-16)5-4-20-9-10-6-
    11(17)8-12(18)7-10/h2-3,6
    -8,20H,4-5,9H2,1H3,(H,21,
    22,23);
    RQBUPIVTKWJGSG-UHFFFAOYSA-N    		 CN(CCNCc1cc(cc(c1)Cl)Cl)c2[nH]c3ccc(nc3n
    2)Cl; CN(CCNCc1cc(Cl)cc(Cl)c1)c2[nH]c3cc
    c(Cl)nc3n2; Clc1ccc2c(n1)nc(n2)N(C)CCNCc
    3cc(cc(c3)Cl)Cl    		 5-chloro-N-(2-{[(3,5-dichlorophenyl)methyl]amino}ethyl)-N-methyl-3H-imidazo[4,5-b]pyridin-2-amine
    30359
    N94
    CHEMBL4780489    		 1 C19 H18 Cl F N6 O3 S InChI=1S/C19H18ClFN6O3S/c
    20-13-6-7-14(26-31(29,30)
    27-8-1-2-9-27)15(21)17(13
    )25-19(28)12-5-3-4-11-16(
    12)23-10-24-18(11)22/h3-7
    ,10,26H,1-2,8-9H2,(H,25,2
    8)(H2,22,23,24);
    SKKINZODGXHKJJ-UHFFFAOYSA-N    		 c1cc2c(c(c1)C(=O)Nc3c(ccc(c3F)NS(=O)(=O)
    N4CCCC4)Cl)ncnc2N; Nc1ncnc2c1cccc2C(=O)N
    c3c(Cl)ccc(N[S](=O)(=O)N4CCCC4)c3F; c3(c
    cc(Cl)c(NC(=O)c1cccc2c1ncnc2N)c3F)NS(=O)
    (=O)N4CCCC4    		 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide
    30360
    N95
    CHEMBL5274236
    ZINC000169903823    		 3 C7 H6 B Cl N4 O2 InChI=1S/C7H6BClN4O2/c9-6
    -1-7(11-4-10-6)13-3-5(2-1
    2-13)8(14)15/h1-4,14-15H;
    FINXKFQNFLSJBL-UHFFFAOYSA-N    		 B(c1cnn(c1)c2cc(ncn2)Cl)(O)O; Clc1ncnc(c
    1)n2ncc(c2)B(O)O; OB(O)c1cnn(c1)c2cc(Cl)
    ncn2    		 [1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid
    30361
    N96
    CHEMBL4522739
    ZINC000075442912    		 2 C9 H12 N2 O2 S InChI=1S/C9H12N2O2S/c1-2-
    8(12)11-9-10-6-3-4-13-5-7
    (6)14-9/h2-5H2,1H3,(H,10,
    11,12);
    BNOABFVSOWBPLZ-UHFFFAOYSA-N    		 CCC(=O)Nc1sc2COCCc2n1; CCC(=O)Nc1nc2c(s1
    )COCC2    		 ~{N}-(6,7-dihydro-4~{H}-pyrano[4,3-d][1,3]thiazol-2-yl)propanamide
    30362
    N97
    CHEMBL4786638    		 2 C25 H22 Cl F3 N6 O3 S2 InChI=1S/C25H22ClF3N6O3S2
    /c26-16-6-8-18(35-40(37,3
    8)19-9-12(27)1-7-17(19)28
    )20(29)22(16)34-25(36)15-
    10-39-23-21(15)31-11-32-2
    4(23)33-14-4-2-13(30)3-5-
    14/h1,6-11,13-14,35H,2-5,
    30H2,(H,34,36)(H,31,32,33
    )/t13-,14-;
    NALUYXQOXMHJMM-HDJSIYSDSA-N    		 N[CH]1CC[CH](CC1)Nc2ncnc3c2scc3C(=O)Nc4c
    (F)c(N[S](=O)(=O)c5cc(F)ccc5F)ccc4Cl; c1
    cc(c(cc1F)S(=O)(=O)Nc2ccc(c(c2F)NC(=O)c3
    csc4c3ncnc4NC5CCC(CC5)N)Cl)F; N[C@@H]1CC
    [C@H](CC1)Nc2ncnc3c2scc3C(=O)Nc4c(F)c(N[
    S](=O)(=O)c5cc(F)ccc5F)ccc4Cl; c1(cc(ccc
    1F)F)S(Nc2c(c(c(cc2)Cl)NC(=O)c3csc4c3ncn
    c4NC5CCC(CC5)N)F)(=O)=O    		 4-[(trans-4-aminocyclohexyl)amino]-N-(6-chloro-3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)thieno[3,2-d]pyrimidine-7-carboxamide
    30363
    N98
    ZINC000020606903    		 4 C21 H15 N3 O4 InChI=1S/C21H15N3O4/c1-26
    -21(25)17-10-15(14-7-8-18
    -19(9-14)28-12-27-18)22-2
    0-11-16(23-24(17)20)13-5-
    3-2-4-6-13/h2-11H,12H2,1H
    3;
    DCSWTUKGGUNNLU-UHFFFAOYSA-N    		 COC(=O)c1cc(nc2cc(nn12)c3ccccc3)c4ccc5OC
    Oc5c4; COC(=O)c1cc(nc2n1nc(c2)c3ccccc3)c
    4ccc5c(c4)OCO5    		 methyl 5-(1,3-benzodioxol-5-yl)-2-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxylate
    30364
    N99    		 1 C10 H9 N3 O InChI=1S/C10H9N3O/c1-2-10
    (14)11-9-7-8-5-3-4-6-13(8
    )12-9/h2-7H,1H2,(H,11,12,
    14);
    GKUSJKZFESSFGI-UHFFFAOYSA-N    		 C=CC(=O)Nc1cc2ccccn2n1 ~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide
    30365
    N9A    		 1 C15 H21 N3 O4 InChI=1S/C15H21N3O4/c1-2-
    9-4-3-5-10(6-9)18-11(7-12
    (16)14(19)20)8-13(17-18)1
    5(21)22/h3-6,11-13,17H,2,
    7-8,16H2,1H3,(H,19,20)(H,
    21,22)/t11-,12+,13-/m0/s1;
    LCLMUHPMEPOVIB-XQQFMLRXSA-N    		 CCc1cccc(c1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N
    ; CCc1cccc(c1)N2N[C@@H](C[C@@H]2C[C@@H](
    N)C(O)=O)C(O)=O; C(O)(C(CC1CC(C(=O)O)NN1
    c2cc(CC)ccc2)N)=O; CCc1cccc(c1)N2[C@H](C
    [C@H](N2)C(=O)O)C[C@H](C(=O)O)N; CCc1ccc
    c(c1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O    		 (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid
    30366
    N9B
    CHEMBL4748438    		 3 C20 H20 O5 InChI=1S/C20H20O5/c1-11-8
    -12-9-17(23-3)19(24-4)20(
    25-5)18(12)13-6-7-16(22-2
    )15(21)10-14(11)13/h6-7,9
    -10H,1,8H2,2-5H3;
    LWZCIQWVGDAJGE-UHFFFAOYSA-N    		 COC1=CC=C2C(=CC1=O)C(=C)Cc3cc(OC)c(OC)c(
    OC)c23; COc1cc2c(c(c1OC)OC)C3=CC=C(C(=O)
    C=C3C(=C)C2)OC    		 1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one
    30367
    N9C    		 1 C22 H23 F3 N4 O4 InChI=1S/C22H23F3N4O4/c1-
    13(27-17(31)8-9-22(23,24)
    25)20(32)28-18-15-6-3-2-5
    -14(15)16-7-4-10-26-19(16
    )29(11-12-30)21(18)33/h2-
    7,10,13,18,30H,8-9,11-12H
    2,1H3,(H,27,31)(H,28,32)/
    t13-,18-/m0/s1;
    YCBAQKQAINQRFW-UGSOOPFHSA-N    		 C[C@@H](C(=O)N[C@H]1c2ccccc2-c3cccnc3N(C
    1=O)CCO)NC(=O)CCC(F)(F)F; C[CH](NC(=O)CC
    C(F)(F)F)C(=O)N[CH]1C(=O)N(CCO)c2ncccc2c
    3ccccc13; C[C@H](NC(=O)CCC(F)(F)F)C(=O)N
    [C@@H]1C(=O)N(CCO)c2ncccc2c3ccccc13; CC(
    C(=O)NC1c2ccccc2-c3cccnc3N(C1=O)CCO)NC(=
    O)CCC(F)(F)F    		 4,4,4-tris(fluoranyl)-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxidanylidene-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxidanylidene-propan-2-yl]butanamide;
    Crenigacestat
    30368
    N9D    		 1 C16 H23 N3 O4 InChI=1S/C16H23N3O4/c1-2-
    3-10-4-6-11(7-5-10)19-12(
    8-13(17)15(20)21)9-14(18-
    19)16(22)23/h4-7,12-14,18
    H,2-3,8-9,17H2,1H3,(H,20,
    21)(H,22,23)/t12-,13+,14+
    /m0/s1;
    UPNZKJBKYMIUDF-BFHYXJOUSA-N    		 CCCc1ccc(cc1)N2N[C@H](C[C@@H]2C[C@@H](N)
    C(O)=O)C(O)=O; CCCc1ccc(cc1)N2[C@H](C[C@
    @H](N2)C(=O)O)C[C@H](C(=O)O)N; CCCc1ccc(
    cc1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N; c2c(cc
    c(N1C(CC(C(O)=O)N)CC(C(=O)O)N1)c2)CCC; C
    CCc1ccc(cc1)N2N[CH](C[CH]2C[CH](N)C(O)=O
    )C(O)=O    		 (3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid
    30369
    N9F
    CHEMBL5199754    		 1 C10 H11 N3 O InChI=1S/C10H11N3O/c1-7(1
    4)11-5-8-2-3-10-9(4-8)6-1
    2-13-10/h2-4,6H,5H2,1H3,(
    H,11,14)(H,12,13);
    HLISOCFZUBIOAM-UHFFFAOYSA-N    		 CC(=O)NCc1ccc2[nH]ncc2c1; CC(=O)NCc1ccc2
    c(c1)cn[nH]2    		 ~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide
    30370
    N9G
    CHEMBL4636795    		 1 C21 H22 N6 O2 InChI=1S/C21H22N6O2/c1-26
    (2)19(28)14-3-6-17(24-12-
    14)25-18-11-16(7-9-23-18)
    27-10-8-21(13-22,20(27)29
    )15-4-5-15/h3,6-7,9,11-12
    ,15H,4-5,8,10H2,1-2H3,(H,
    23,24,25)/t21-/m1/s1;
    CFHPNFDEUWSEIR-OAQYLSRUSA-N    		 CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C@@](C#N
    )(C4CC4)C3=O)nc1; C(N(C)C)(c1ccc(nc1)Nc4
    cc(N3C(C(C2CC2)(C#N)CC3)=O)ccn4)=O; CN(C
    )C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CCC(C3=O)(C
    #N)C4CC4; CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3C
    C[C](C#N)(C4CC4)C3=O)nc1; CN(C)C(=O)c1cc
    c(nc1)Nc2cc(ccn2)N3CC[C@@](C3=O)(C#N)C4C
    C4    		 6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide
    30371
    N9H
    DB08250
    ZINC000036184659    		 2 C21 H24 F2 N4 O InChI=1S/C21H24F2N4O/c1-2
    -25-20(28)27-21(11-6-12-2
    4,15-7-4-3-5-8-15)14-19(2
    6-27)17-13-16(22)9-10-18(
    17)23/h3-5,7-10,13H,2,6,1
    1-12,14,24H2,1H3,(H,25,28
    )/t21-/m0/s1;
    OQMVLDZJPRSNOG-NRFANRHFSA-N    		 CCNC(=O)N1[C@](CC(=N1)c2cc(ccc2F)F)(CCCN
    )c3ccccc3; CCNC(=O)N1N=C(C[C@@]1(CCCN)c2
    ccccc2)c3cc(F)ccc3F; CCNC(=O)N1N=C(C[C]1
    (CCCN)c2ccccc2)c3cc(F)ccc3F; O=C(NCC)N2N
    =C(c1cc(F)ccc1F)CC2(c3ccccc3)CCCN; CCNC(
    =O)N1C(CC(=N1)c2cc(ccc2F)F)(CCCN)c3ccccc
    3    		 (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE
    30372
    N9I    		 1 C17 H19 N3 O InChI=1S/C17H19N3O/c1-12-
    5-7-18-10-14(12)9-17(21)2
    0-16-4-2-3-13-6-8-19-11-1
    5(13)16/h2-5,7,10,19H,6,8
    -9,11H2,1H3,(H,20,21);
    IICDEQKQIDLVOQ-UHFFFAOYSA-N    		 Cc1ccncc1CC(=O)Nc1cccc2CCNCc21; Cc1ccncc
    1CC(=O)Nc2cccc3c2CNCC3; Cc1ccncc1CC(=O)N
    c2cccc3CCNCc23    		 2-(4-methylpyridin-3-yl)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)acetamide
    30373
    N9J
    CHEMBL1086896
    ZINC000000389485    		 4 C8 H9 N O3 InChI=1S/C8H9NO3/c10-8(9-
    11)12-6-7-4-2-1-3-5-7/h1-
    5,11H,6H2,(H,9,10);
    PQBSPTAPCMSZAA-UHFFFAOYSA-N    		 c1ccc(cc1)COC(=O)NO; ONC(=O)OCc1ccccc1;
    c1cccc(c1)COC(=O)NO    		 benzyl hydroxycarbamate
    30374
    N9K
    ZINC000001846559    		 0 C10 H13 N O3 InChI=1S/C10H13NO3/c1-11-
    9(10(13)14)6-7-2-4-8(12)5
    -3-7/h2-5,9,11-12H,6H2,1H
    3,(H,13,14)/t9-/m0/s1;
    AXDLCFOOGCNDST-VIFPVBQESA-N    		 CNC(Cc1ccc(cc1)O)C(=O)O; CN[CH](Cc1ccc(O
    )cc1)C(O)=O; CN[C@@H](Cc1ccc(cc1)O)C(=O)
    O; CN[C@@H](Cc1ccc(O)cc1)C(O)=O    		 (2~{S})-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
    30375
    N9L    		 1 C14 H12 N2 O InChI=1S/C14H12N2O/c1-2-1
    4(17)16-13-10-12(8-9-15-1
    3)11-6-4-3-5-7-11/h2-10H,
    1H2,(H,15,16,17);
    UHDREKXLGZSDPE-UHFFFAOYSA-N    		 C=CC(=O)Nc1cc(ccn1)c2ccccc2 ~{N}-(4-phenylpyridin-2-yl)prop-2-enamide
    30376
    N9M    		 1 C9 H9 N O5 InChI=1S/C9H9NO5/c11-8(10
    -15-9(12)13)14-6-7-4-2-1-
    3-5-7/h1-5H,6H2,(H,10,11)
    (H,12,13);
    DUVYLXOFESFFPT-UHFFFAOYSA-N    		 OC(=O)ONC(=O)OCc1ccccc1; c1ccc(cc1)COC(=
    O)NOC(=O)O; c1cccc(c1)COC(=O)NOC(O)=O    		 benzyl (carboxyoxy)carbamate
    30377
    N9N
    CHEMBL3182152
    ZINC000000507420    		 10 C13 H10 O5 InChI=1S/C13H10O5/c14-8-3
    -1-7(2-4-8)11(16)9-5-6-10
    (15)13(18)12(9)17/h1-6,14
    -15,17-18H;
    ZRDYULMDEGRWRC-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)c2ccc(c(c2O)O)O)O; Oc1ccc(
    cc1)C(=O)c2ccc(O)c(O)c2O    		 (4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone
    30378
    N9O    		 2 C26 H31 N5 O4 S InChI=1S/C26H31N5O4S/c1-3
    0(2)19-11-10-17-22-15(19)
    6-5-7-16(22)24(33)31(25(1
    7)34)13-12-27-21(32)9-4-3
    -8-20-23-18(14-36-20)28-2
    6(35)29-23/h5-7,10-11,18,
    20,23H,3-4,8-9,12-14H2,1-
    2H3,(H,27,32)(H2,28,29,35
    )/t18-,20-,23-/m0/s1;
    WAGQBAHKYBJEAZ-LEDOBFOHSA-N    		 CN(C)c1ccc2c3c1cccc3C(=O)N(C2=O)CCNC(=O)
    CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5; CN(
    C)c1ccc2C(=O)N(CCNC(=O)CCCC[C@@H]3SC[C@@
    H]4NC(=O)N[C@H]34)C(=O)c5cccc1c25; CN(C)
    c1ccc2C(=O)N(CCNC(=O)CCCC[CH]3SC[CH]4NC(
    =O)N[CH]34)C(=O)c5cccc1c25; CN(C)c1ccc2c
    3c1cccc3C(=O)N(C2=O)CCNC(=O)CCCCC4C5C(CS
    4)NC(=O)N5    		 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[6-(dimethylamino)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide
    30379
    N9P
    CHEMBL4249170
    ZINC000002385772    		 0 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c9-7(8
    (11)12)5-6-1-3-10-4-2-6/h
    1-4,7H,5,9H2,(H,11,12)/t7
    -/m0/s1;
    FQFVANSXYKWQOT-ZETCQYMHSA-N    		 c1cnccc1C[C@@H](C(=O)O)N; N[CH](Cc1ccncc
    1)C(O)=O; NC(C(=O)O)Cc1ccncc1; N[C@@H](C
    c1ccncc1)C(O)=O; c1cnccc1CC(C(=O)O)N    		 3-pyridin-4-yl-L-alanine
    30380
    N9Q
    CHEMBL3676150
    ZINC000166584770    		 2 C20 H20 Cl N O5 InChI=1S/C20H20ClNO5/c21-
    16-3-1-2-15(11-16)14-6-4-
    13(5-7-14)10-17(12-20(26)
    27)22-18(23)8-9-19(24)25/
    h1-7,11,17H,8-10,12H2,(H,
    22,23)(H,24,25)(H,26,27)/
    t17-/m1/s1;
    ZBGYPMPWJWNWEA-QGZVFWFLSA-N    		 c1cc(cc(c1)Cl)c2ccc(cc2)CC(CC(=O)O)NC(=O
    )CCC(=O)O; c1cc(cc(c1)Cl)c2ccc(cc2)C[C@H
    ](CC(=O)O)NC(=O)CCC(=O)O; OC(=O)CCC(=O)N
    [CH](CC(O)=O)Cc1ccc(cc1)c2cccc(Cl)c2; OC
    (=O)CCC(=O)N[C@@H](CC(O)=O)Cc1ccc(cc1)c2
    cccc(Cl)c2    		 4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid
    30381
    N9R    		 1 C16 H14 N4 O InChI=1S/C16H14N4O/c1-3-1
    6(21)19-15-8-13(17-10-18-
    15)12-9-20(2)14-7-5-4-6-1
    1(12)14/h3-10H,1H2,2H3,(H
    ,17,18,19,21);
    JXDHZXSSDRPBDG-UHFFFAOYSA-N    		 Cn1cc(c2cc(NC(=O)C=C)ncn2)c3ccccc13; Cn1
    cc(c2c1cccc2)c3cc(ncn3)NC(=O)C=C    		 ~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
    30382
    N9S    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)6(16)9(19)12(22-3)
    23-10-4(2-14)21-11(20)8(1
    8)7(10)17/h3-20H,1-2H2/t3
    -,4-,5-,6+,7-,8-,9-,10-,1
    1-,12-/m1/s1;
    GUBGYTABKSRVRQ-QUYVBRFLSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C
    @@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)
    O)O)O)O; O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)
    C(O)C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2O
    )O)O)CO)O)O)O)O; OC[C@H]1O[C@H](O[C@H]2[
    C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H]
    (O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](O[CH]
    2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[C
    H](O)[CH]1O    		 4-O-alpha-D-Glucopyranosyl-beta-D-glucopyranose;
    Beta-Maltose
    30383
    N9T
    CHEMBL4648322    		 1 C25 H28 N2 O5 InChI=1S/C25H28N2O5/c1-30
    -22-13-18-12-20(25(29)32-
    21(18)14-23(22)31-2)27-24
    (28)17-9-6-10-19(11-17)26
    -15-16-7-4-3-5-8-16/h3-5,
    7-8,12-14,17,19,26H,6,9-1
    1,15H2,1-2H3,(H,27,28)/t1
    7-,19+/m1/s1;
    UGTGSTDFYWUXNH-MJGOQNOKSA-N    		 COc1cc2c(cc1OC)OC(=O)C(=C2)NC(=O)[C@@H]3
    CCC[C@@H](C3)NCc4ccccc4; COc1cc2OC(=O)C(
    =Cc2cc1OC)NC(=O)[CH]3CCC[CH](C3)NCc4cccc
    c4; COc1cc2OC(=O)C(=Cc2cc1OC)NC(=O)[C@@H
    ]3CCC[C@@H](C3)NCc4ccccc4; COc1cc2c(cc1O
    C)OC(=O)C(=C2)NC(=O)C3CCCC(C3)NCc4ccccc4    		 (1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide
    30384
    N9U
    CHEMBL23743    		 4 C20 H27 N5 O6 InChI=1S/C20H27N5O6/c1-2-
    3-8-30-20(29)24-16(19(27)
    28)11-23-17(26)10-14-9-15
    (25-31-14)12-4-6-13(7-5-1
    2)18(21)22/h4-7,14,16H,2-
    3,8-11H2,1H3,(H3,21,22)(H
    ,23,26)(H,24,29)(H,27,28)
    /t14-,16+/m1/s1;
    SRRJCHGGTPFZSS-ZBFHGGJFSA-N    		 O=C(O)C(NC(=O)OCCCC)CNC(=O)CC1CC(=NO1)c1
    ccc(cc1)C(=N)N; [H]/N=C(\c1ccc(cc1)C2=NO
    [C@H](C2)CC(=O)NC[C@@H](C(=O)O)NC(=O)OCC
    CC)/N; CCCCOC(=O)N[CH](CNC(=O)C[CH]1CC(=
    NO1)c2ccc(cc2)C(N)=N)C(O)=O; CCCCOC(=O)N
    [C@@H](CNC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)C
    (N)=N)C(O)=O; CCCCOC(=O)NC(CNC(=O)CC1CC(
    =NO1)c2ccc(cc2)C(=N)N)C(=O)O    		 Roxifiban;
    N-(butoxycarbonyl)-3-{2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-L-alanine
    30385
    N9V    		 4 C26 H40 N7 O19 P3 S InChI=1S/C26H40N7O19P3S/c
    1-4-13(24(38)39)25(40)56-
    8-7-28-15(34)5-6-29-22(37
    )19(36)26(2,3)10-49-55(46
    ,47)52-54(44,45)48-9-14-1
    8(51-53(41,42)43)17(35)23
    (50-14)33-12-32-16-20(27)
    30-11-31-21(16)33/h5-6,11
    -14,17-19,23,35-36H,4,7-1
    0H2,1-3H3,(H,28,34)(H,29,
    37)(H,38,39)(H,44,45)(H,4
    6,47)(H2,27,30,31)(H2,41,
    42,43)/b6-5+/t13-,14+,17+
    ,18+,19-,23+/m0/s1;
    FBYIVOIRCUIQPJ-YWIQEZFGSA-N    		 CCC(C(=O)O)C(=O)SCCNC(=O)C=CNC(=O)C(C(C)
    (C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)O; CCC(C(O)=O)C(S
    CCNC([C@H]=CNC(C(O)C(COP(=O)(O)OP(=O)(O)
    OCC3C(C(O)C(n2cnc1c(N)ncnc12)O3)OP(O)(=O
    )O)(C)C)=O)=O)=O; CC[C@@H](C(=O)O)C(=O)S
    CCNC(=O)/C=C/NC(=O)[C@@H](C(C)(C)COP(=O)
    (O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](
    O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CC[CH]
    (C(O)=O)C(=O)SCCNC(=O)C=CNC(=O)[CH](O)C(
    C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]
    ([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc
    23; CC[C@@H](C(O)=O)C(=O)SCCNC(=O)/C=C/N
    C(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23    		 5'-O-[(S)-{[(S)-[(3R)-4-({(1E)-3-[(2-{[(2S)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxoprop-1-en-1-yl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
    30386
    N9W
    CHEMBL2018302
    ZINC000051951670    		 2 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c1-22
    -11-10-19-17(13-22)16-4-2
    -3-5-18(16)23(19)12-14-6-
    8-15(9-7-14)20(24)21-25/h
    2-9,25H,10-13H2,1H3,(H,21
    ,24);
    GOVYBPLHWIEHEJ-UHFFFAOYSA-N    		 CN1CCc2c(c3ccccc3n2Cc4ccc(cc4)C(=O)NO)C1
    ; CN1CCc2n(Cc3ccc(cc3)C(=O)NO)c4ccccc4c2
    C1    		 4-[(2-methyl-3,4-dihydro-1~{H}-pyrido[4,3-b]indol-5-yl)methyl]-~{N}-oxidanyl-benzamide
    30387
    N9X    		 1 C22 H27 N3 O7 S InChI=1S/C22H27N3O7S/c1-1
    0-17(15(9-26)11(2)27)25-1
    8(22(31)32)19(10)33-14-7-
    16(23-8-14)20(28)24-13-5-
    3-12(4-6-13)21(29)30/h3-6
    ,9-11,14-17,19,23,27H,7-8
    H2,1-2H3,(H,24,28)(H,29,3
    0)(H,31,32)/t10-,11-,14+,
    15-,16-,17-,19-/m1/s1;
    AKERAHWFSYYFHP-OIROVCEBSA-N    		 C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](
    C)O)C(=O)O)S[C@H]2C[C@@H](NC2)C(=O)Nc3cc
    c(cc3)C(=O)O; C[CH](O)[CH](C=O)[CH]1N=C(
    [CH](S[CH]2CN[CH](C2)C(=O)Nc3ccc(cc3)C(O
    )=O)[CH]1C)C(O)=O; C[C@@H](O)[C@@H](C=O)
    [C@@H]1N=C([C@H](S[C@@H]2CN[C@H](C2)C(=O
    )Nc3ccc(cc3)C(O)=O)[C@@H]1C)C(O)=O; CC1C
    (C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)C(=O
    )Nc3ccc(cc3)C(=O)O    		 Ertapenem;
    (3~{R},4~{R},5~{S})-3-[(3~{S},5~{R})-5-[(4-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxylic acid
    30388
    N9Y
    CHEMBL4466084    		 2 C20 H29 N5 O4 InChI=1S/C20H29N5O4/c26-1
    4-24(29)13-16(12-15-6-1-2
    -7-15)20(28)25-17(8-5-11-
    22-25)19(27)23-18-9-3-4-1
    0-21-18/h3-4,9-10,14-17,2
    2,29H,1-2,5-8,11-13H2,(H,
    21,23,27)/t16-,17+/m1/s1;
    IGYIJLMSSQSKHF-SJORKVTESA-N    		 ON(C[CH](CC1CCCC1)C(=O)N2NCCC[CH]2C(=O)N
    c3ccccn3)C=O; c1ccnc(c1)NC(=O)C2CCCNN2C(
    =O)C(CC3CCCC3)CN(C=O)O; c1ccnc(c1)NC(=O)
    [C@@H]2CCCNN2C(=O)[C@H](CC3CCCC3)CN(C=O)
    O; ON(C[C@@H](CC1CCCC1)C(=O)N2NCCC[C@H]2
    C(=O)Nc3ccccn3)C=O; C(N(C=O)O)C(CC1CCCC1
    )C(N2C(CCCN2)C(=O)Nc3ccccn3)=O    		 (3S)-2-{(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl}-N-(pyridin-2-yl)hexahydropyridazine-3-carboxamide
    30389
    N9Z
    CHEMBL5179237    		 2 C17 H18 N8 InChI=1S/C17H18N8/c1-17(6
    -7-17)24-15-14-13(4-3-11(
    20-14)5-8-18)22-16(23-15)
    21-12-9-19-25(2)10-12/h3-
    4,9-10H,5-7H2,1-2H3,(H2,2
    1,22,23,24);
    JFENAOLGJWVSCK-UHFFFAOYSA-N    		 Cn1cc(Nc2nc(NC3(C)CC3)c4nc(CC#N)ccc4n2)c
    n1; CC1(CC1)Nc2c3c(ccc(n3)CC#N)nc(n2)Nc4
    cnn(c4)C    		 2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile
    30390
    NA
    DB14516    		 1066 Na InChI=1S/Na/q+1;
    FKNQFGJONOIPTF-UHFFFAOYSA-N    		 [Na+] SODIUM ION
    30391
    NA0    		 4 C22 H29 N6 O17 P3 InChI=1S/C22H29N6O17P3/c1
    -10(29)11-3-2-4-27(5-11)2
    1-17(32)15(30)12(42-21)6-
    40-47(36,37)45-48(38,39)4
    1-7-13-16(31)18(44-46(33,
    34)35)22(43-13)28-9-26-14
    -19(23)24-8-25-20(14)28/h
    2-5,8-9,12-13,15-18,21-22
    ,30-32H,6-7H2,1H3,(H5-,23
    ,24,25,33,34,35,36,37,38,
    39)/t12-,13-,15+,16+,17+,
    18+,21+,22+/m0/s1;
    CWZSJEPJRFQEBR-SIEFPTHMSA-N    		 CC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-]
    )(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O
    )(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[C
    H]2O; CC(=O)c1ccc[n+](c1)[C@H]2[C@@H]([C
    @@H]([C@@H](O2)CO[P@@](=O)([O-])O[P@](=O
    )(O)OC[C@H]3[C@H]([C@H]([C@@H](O3)n4cnc5
    c4ncnc5N)OP(=O)(O)O)O)O)O; CC(=O)c1ccc[n
    +](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)O
    CC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)
    O)O; CC(=O)c1ccc[n+](c1)[C@@H]2O[C@@H](C
    O[P]([O-])(=O)O[P](O)(=O)OC[C@@H]3O[C@H]
    ([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)n
    cnc45)[C@@H](O)[C@H]2O    		 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE PHOSPHATE;
    [[(2S,3R,4R,5R)-5-(6-AMINOPURIN-9-YL)-3-HYDROXY-4-PHOSPHONOOXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL] [(2S,3S,4R,5R)-5-(3-ETHANOYLPYRIDIN-1-IUM-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL PHOSPHATE
    30392
    NA1    		 4 C9 H17 N O6 InChI=1S/C9H17NO6/c1-4(11
    )10-6-8(13)7(12)5(3-15-2)
    16-9(6)14/h5-9,12-14H,3H2
    ,1-2H3,(H,10,11)/t5-,6-,7
    -,8+,9?/m1/s1;
    KDTVUHXJRZVEIF-NBTWYFBKSA-N    		 CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@@H
    ]1O)COC)O)O; CC(=O)NC1C(C(C(OC1O)COC)O)O
    ; COC[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[C
    H]1O; COC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C
    @H](O)[C@@H]1O; O=C(NC1C(O)C(O)C(OC1O)CO
    C)C    		 2-acetamido-2-deoxy-6-O-methyl-alpha-D-allopyranose;
    METHYL N-ACETYL ALLOSAMINE;
    2-(ACETYLAMINO)-2-DEOXY-6-O-METHYL-ALPHA-D-ALLOPYRANOSE;
    2-acetamido-2-deoxy-6-O-methyl-alpha-D-allose;
    2-acetamido-2-deoxy-6-O-methyl-D-allose;
    2-acetamido-2-deoxy-6-O-methyl-allose
    30393
    NA2    		 0 H4 Na O2 InChI=1/Na.2H2O/h;2*1H2/q
    -1;;/rH4NaO2/c2-1-3/h2-3H
    2/q-1;
    NYWRVCJSTPGLAV-VUTWDPKAAD    		 [OH2-][Na+][OH2-] SODIUM ION, 2 WATER COORDINATED
    30394
    NA3
    CHEMBL67955
    ZINC000000009008    		 2 C10 H9 Br N2 O4 InChI=1S/C10H9BrN2O4/c11-
    7-1-6(3-12-4-7)10(17)13-8
    (5-14)2-9(15)16/h1,3-5,8H
    ,2H2,(H,13,17)(H,15,16)/t
    8-/m0/s1;
    FBMPVEGAIMRCBG-QMMMGPOBSA-N    		 c1c(cncc1Br)C(=O)NC(CC(=O)O)C=O; c1c(cnc
    c1Br)C(=O)N[C@@H](CC(=O)O)C=O; OC(=O)C[C
    H](NC(=O)c1cncc(Br)c1)C=O; OC(=O)C[C@H](
    NC(=O)c1cncc(Br)c1)C=O; O=C(c1cncc(Br)c1
    )NC(C=O)CC(=O)O    		 (3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTANOIC ACID
    30395
    NA4
    CHEMBL310554
    DB08251
    ZINC000000026888    		 4 C17 H14 N2 O6 InChI=1S/C17H14N2O6/c20-9
    -14(6-15(21)22)19-16(23)1
    3-5-12(7-18-8-13)10-1-3-1
    1(4-2-10)17(24)25/h1-5,7-
    9,14H,6H2,(H,19,23)(H,21,
    22)(H,24,25)/t14-/m0/s1;
    JNRAPROKLOUIRA-AWEZNQCLSA-N    		 O=C(O)CC(C=O)NC(=O)c2cncc(c1ccc(C(=O)O)c
    c1)c2; OC(=O)C[CH](NC(=O)c1cncc(c1)c2ccc
    (cc2)C(O)=O)C=O; c1cc(ccc1c2cc(cnc2)C(=O
    )NC(CC(=O)O)C=O)C(=O)O; OC(=O)C[C@H](NC(
    =O)c1cncc(c1)c2ccc(cc2)C(O)=O)C=O; c1cc(
    ccc1c2cc(cnc2)C(=O)N[C@@H](CC(=O)O)C=O)C
    (=O)O    		 4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID
    30396
    NA5    		 0 H10 Na O5 InChI=1/Na.5H2O/h;5*1H2/q
    -4;;;;;/rH10NaO5/c2-1(3,4
    ,5)6/h2-6H2/q-4;
    ZIONRWJDYJRHOS-GWJQXBJQAN    		 [OH2-][Na+]([OH2-])([OH2-])([OH2-])[OH2-
    ]    		 SODIUM ION, 5 WATERS COORDINATED
    30397
    NA6    		 0 H12 Na O6 InChI=1/Na.6H2O/h;6*1H2/q
    -5;;;;;;/rH12NaO6/c2-1(3,
    4,5,6)7/h2-7H2/q-5;
    ZAHMTDNTTBKIQR-FHEHRGSWAM    		 [OH2-][Na+]([OH2-])([OH2-])([OH2-])([OH2
    -])[OH2-]    		 SODIUM ION, 6 WATERS COORDINATED
    30398
    NA7
    ZINC000058661303    		 13 C15 H24 N5 O16 P3 InChI=1S/C15H24N5O16P3/c1
    6-13-9-14(18-4-17-13)20(5
    -19-9)15-12(35-37(24,25)2
    6)11(23)8(34-15)3-33-39(2
    9,30)36-38(27,28)32-2-7-1
    0(22)6(21)1-31-7/h4-8,10-
    12,15,21-23H,1-3H2,(H,27,
    28)(H,29,30)(H2,16,17,18)
    (H2,24,25,26)/t6-,7+,8+,1
    0-,11+,12+,15+/m0/s1;
    XDDBFIXGEVGCEU-AOOZFPJJSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H
    ]4[C@H]([C@H](CO4)O)O)O)OP(=O)(O)O)N; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=
    O)O[P@](O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O
    )[C@@H](O)[C@H]3O[P](O)(O)=O; c1nc(c2c(n
    1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC
    C4C(C(CO4)O)O)O)OP(=O)(O)O)N; O=P(O)(OCC
    1OCC(O)C1O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc2
    3)N)C(OP(=O)(O)O)C4O; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O
    C[CH](O)[CH]4O)[CH](O)[CH]3O[P](O)(O)=O    		 [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
    30399
    NA8    		 0 C13 H14 N O2 InChI=1S/C13H13NO2/c14-12
    (13(15)16)8-9-5-6-10-3-1-
    2-4-11(10)7-9/h1-7,12H,8,
    14H2,(H,15,16)/p+1/t12-/m
    0/s1;
    JPZXHKDZASGCLU-LBPRGKRZSA-O    		 O=C(O)C([NH3+])Cc2ccc1c(cccc1)c2; [NH3+]
    [C@@H](Cc1ccc2ccccc2c1)C(O)=O; c1ccc2cc(
    ccc2c1)CC(C(=O)O)[NH3+]; c1ccc2cc(ccc2c1
    )C[C@@H](C(=O)O)[NH3+]; [NH3+][CH](Cc1cc
    c2ccccc2c1)C(O)=O    		 (1S)-1-CARBOXY-2-NAPHTHALEN-2-YLETHANAMINIUM
    30400
    NA9
    CHEMBL208262
    ZINC000016051758    		 1 C22 H34 N6 O4 InChI=1S/C22H34N6O4/c1-14
    (21(31)27-12-16-8-9-17(20
    (23)24)25-11-16)28(2)22(3
    2)18(26-13-19(29)30)10-15
    -6-4-3-5-7-15/h8-9,11,14-
    15,18,26H,3-7,10,12-13H2,
    1-2H3,(H3,23,24)(H,27,31)
    (H,29,30)/t14-,18+/m0/s1;
    XVBUQSSETBYPJB-KBXCAEBGSA-N    		 C[CH](N(C)C(=O)[CH](CC1CCCCC1)NCC(O)=O)C
    (=O)NCc2ccc(nc2)C(N)=N; [H]/N=C(\c1ccc(c
    n1)CNC(=O)[C@H](C)N(C)C(=O)[C@@H](CC2CCC
    CC2)NCC(=O)O)/N; C[C@H](N(C)C(=O)[C@@H](
    CC1CCCCC1)NCC(O)=O)C(=O)NCc2ccc(nc2)C(N)
    =N; [H]N=C(c1ccc(cn1)CNC(=O)C(C)N(C)C(=O
    )C(CC2CCCCC2)NCC(=O)O)N; O=C(O)CNC(C(=O)
    N(C)C(C(=O)NCc1cnc(C(=[N@H])N)cc1)C)CC2C
    CCCC2    		 N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L-ALANINAMIDE;
    2-((R)-1-(((S)-1-((6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLAMINO)-1-OXOPROPAN-2-YL)(METHYL)AMINO)-3-CYCLOHEXYL-1-OXOPROPAN-2- YLAMINO)ACETIC ACID
    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).

    • lydsfumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218