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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    22801 H4C
    ZINC000103544273    		 1 C17 H16 Cl N4 S InChI=1S/C17H15ClN4S/c1-3
    -11-8-13-16(12-6-4-5-7-14
    (12)18)19-9-15-21-20-10(2
    )22(15)17(13)23-11/h4-8H,
    3,9H2,1-2H3/p+1;
    VMZUTJCNQWMAGF-UHFFFAOYSA-O    		 CCc1cc2c(s1)-[n+]3c([nH]nc3CN=C2c4ccccc4
    Cl)C; CCc1sc2c(c1)C(=NCc3n[nH]c(C)[n+]23
    )c4ccccc4Cl; Clc4ccccc4C2=NCc1nnc([n+]1c
    3sc(cc23)CC)C    		 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium;
    7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene
    22802 H4D
    CHEMBL574401
    ZINC000170121744    		 2 C13 H12 B N O5 S InChI=1S/C13H12BNO5S/c16-
    12(7-11-2-1-3-21-11)15-10
    -5-8(13(17)18)4-9(6-10)14
    (19)20/h1-6,19-20H,7H2,(H
    ,15,16)(H,17,18);
    CFVZHOLBBPQSIQ-UHFFFAOYSA-N    		 OB(O)c1cc(NC(=O)Cc2sccc2)cc(c1)C(O)=O; B
    (c1cc(cc(c1)NC(=O)Cc2cccs2)C(=O)O)(O)O;
    N(C(=O)Cc1cccs1)c2cc(cc(c2)C(=O)O)B(O)O    		 3-borono-5-{[(thiophen-2-yl)acetyl]amino}benzoic acid
    22803 H4E
    ZINC000001437416    		 1 C9 H10 Br N O2 InChI=1S/C9H10BrNO2/c1-2-
    13-9(12)6-3-4-8(11)7(10)5
    -6/h3-5H,2,11H2,1H3;
    NOGUJGZZMMKQOZ-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(c(c1)Br)N; CCOC(=O)c1ccc(N
    )c(Br)c1    		 ethyl 4-azanyl-3-bromanyl-benzoate
    22804 H4G 2 C13 H10 F2 N2 O InChI=1S/C13H10F2N2O/c14-
    10-4-3-9(12(15)7-10)6-13(
    18)17-11-2-1-5-16-8-11/h1
    -5,7-8H,6H2,(H,17,18);
    RWAUIOABZSEIGJ-UHFFFAOYSA-N    		 c1cc(cnc1)NC(=O)Cc2ccc(cc2F)F; Fc1ccc(CC
    (=O)Nc2cccnc2)c(F)c1; N(C(Cc1ccc(F)cc1F)
    =O)c2cccnc2    		 2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide
    22805 H4H 2 C15 H15 Cl N2 O3 S InChI=1S/C15H15ClN2O3S/c1
    6-14-7-12(4-3-11(14)8-17)
    22(20,21)18-15(19)13-6-9-
    1-2-10(13)5-9/h3-4,7,9-10
    ,13H,1-2,5-6H2,(H,18,19)/
    t9-,10+,13-/m0/s1;
    RHQQLCMXOXXSOP-CWSCBRNRSA-N    		 c1cc(c(cc1S(=O)(=O)NC(=O)C2CC3CCC2C3)Cl)
    C#N; c1cc(c(cc1S(=O)(=O)NC(=O)[C@H]2C[C@
    H]3CC[C@@H]2C3)Cl)C#N; Clc1cc(ccc1C#N)[S
    ](=O)(=O)NC(=O)[CH]2C[CH]3CC[CH]2C3; Clc
    1cc(ccc1C#N)[S](=O)(=O)NC(=O)[C@H]2C[C@H
    ]3CC[C@@H]2C3    		 (1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide
    22806 H4I 2 C23 H19 F5 N2 O4 S2 InChI=1S/C23H19F5N2O4S2/c
    24-18-8-10-22(20(25)12-18
    )36(33,34)29-19-9-5-16-2-
    1-11-30(21(16)13-19)35(31
    ,32)14-15-3-6-17(7-4-15)2
    3(26,27)28/h3-10,12-13,29
    H,1-2,11,14H2;
    PMLXLBGKCCNMHT-UHFFFAOYSA-N    		 Fc1ccc(c(F)c1)[S](=O)(=O)Nc2ccc3CCCN(c3c
    2)[S](=O)(=O)Cc4ccc(cc4)C(F)(F)F; c1cc(c
    cc1CS(=O)(=O)N2CCCc3c2cc(cc3)NS(=O)(=O)c
    4ccc(cc4F)F)C(F)(F)F    		 2,4-difluoro-N-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
    22807 H4K
    CHEMBL540497
    ZINC000042989022    		 1 C15 H10 N6 O InChI=1S/C15H10N6O/c16-6-
    12-8-19-14(9-17-12)21-15(
    22)20-13-5-10-3-1-2-4-11(
    10)7-18-13/h1-5,7-9H,(H2,
    18,19,20,21,22);
    GFPBJOCJVKFSBK-UHFFFAOYSA-N    		 O=C(Nc1cnc(cn1)C#N)Nc2cc3ccccc3cn2; c1cc
    c2cnc(cc2c1)NC(=O)Nc3cnc(cn3)C#N; O=C(Nc
    1ncc(nc1)C#N)Nc2ncc3c(c2)cccc3    		 1-(5-cyanopyrazin-2-yl)-3-isoquinolin-3-ylurea
    22808 H4L
    CHEMBL4752810    		 1 C20 H21 N3 O3 InChI=1S/C20H21N3O3/c1-15
    (25)20-21-10-11-23(20)14-
    18-13-19(26-22-18)9-8-17-
    6-4-16(5-7-17)3-2-12-24/h
    4-7,10-11,13,15,24-25H,2-
    3,12,14H2,1H3/t15-/m0/s1;
    ADTNNAQOIVHYIK-HNNXBMFYSA-N    		 C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(CCCO)c
    c3; C[C@@H](c1nccn1Cc2cc(on2)C#Cc3ccc(cc
    3)CCCO)O; CC(c1nccn1Cc2cc(on2)C#Cc3ccc(c
    c3)CCCO)O; C[C@H](O)c1nccn1Cc2cc(on2)C#C
    c3ccc(CCCO)cc3    		 3-[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
    22809 H4M 81 C31 H45 N6 O16 P InChI=1S/C31H45N6O16P/c1-
    13-22-14(2)36(12-37(22)23
    -27(33-13)34-31(32)35-28(
    23)45)16-5-3-15(4-6-16)9-
    17(38)24(42)18(39)10-50-3
    0-26(44)25(43)20(52-30)11
    -51-54(48,49)53-19(29(46)
    47)7-8-21(40)41/h3-6,13-1
    4,17-20,22,24-26,30,38-39
    ,42-44H,7-12H2,1-2H3,(H,4
    0,41)(H,46,47)(H,48,49)(H
    4,32,33,34,35,45)/t13-,14
    +,17-,18+,19?,20+,22+,24-
    ,25+,26+,30-/m0/s1;
    GBMIGEWJAPFSQI-UQXKJNEMSA-N    		 C[C@@H]1NC2=C(N3CN([C@H](C)[C@@H]13)c4cc
    c(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@H
    ](CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)[C@@H](
    O)[C@H]5O)cc4)C(=O)NC(=N2)N; N1=C(N)NC(C
    2=C1NC(C3N2CN(C3C)c4ccc(cc4)CC(C(O)C(O)C
    OC5OC(COP(=O)(O)OC(CCC(=O)O)C(=O)O)C(O)C
    5O)O)C)=O; C[CH]1NC2=C(N3CN([CH](C)[CH]1
    3)c4ccc(C[CH](O)[CH](O)[CH](O)CO[CH]5O[C
    H](CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)[CH](O
    )[CH]5O)cc4)C(=O)NC(=N2)N; CC1C2C(N(CN2C
    3=C(N1)N=C(NC3=O)N)c4ccc(cc4)CC(C(C(COC5
    C(C(C(O5)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)
    O)O)O)O)C; C[C@H]1[C@@H]2[C@H](N(CN2C3=C
    (N1)N=C(NC3=O)N)c4ccc(cc4)C[C@@H]([C@@H]
    (C(CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=
    O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O)C    		 5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN
    22810 H4N
    CHEMBL325917
    ZINC000000081120    		 4 C8 H6 Br N InChI=1S/C8H6BrN/c9-7-1-2
    -8-6(5-7)3-4-10-8/h1-5,10
    H;
    VXWVFZFZYXOBTA-UHFFFAOYSA-N    		 c1cc2c(cc[nH]2)cc1Br; Brc1ccc2[nH]ccc2c1 5-bromanyl-1~{H}-indole
    22811 H4O
    CHEMBL4784327    		 1 C20 H21 N3 O3 InChI=1S/C20H21N3O3/c1-15
    (25)20-21-10-11-23(20)14-
    18-13-19(26-22-18)17-8-6-
    16(7-9-17)5-3-2-4-12-24/h
    6-11,13,15,24-25H,2,4,12,
    14H2,1H3/t15-/m0/s1;
    LYWGLMYUHVPQCZ-HNNXBMFYSA-N    		 CC(c1nccn1Cc2cc(on2)c3ccc(cc3)C#CCCCO)O;
    C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC
    CCO; C[C@@H](c1nccn1Cc2cc(on2)c3ccc(cc3)
    C#CCCCO)O; C[C@H](O)c1nccn1Cc2cc(on2)c3c
    cc(cc3)C#CCCCO    		 5-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol
    22812 H4P
    DB02992
    ZINC000024775490    		 2 C7 H19 N O11 P2 InChI=1S/C7H19NO11P2/c9-4
    (1-8-3-20(13,14)15)6(11)7
    (12)5(10)2-19-21(16,17)18
    /h4-12H,1-3H2,(H2,13,14,1
    5)(H2,16,17,18)/t4-,5-,6-
    ,7-/m1/s1;
    YAEYOLVKVWEHNB-DBRKOABJSA-N    		 O[C@H](CNC[P](O)(O)=O)[C@@H](O)[C@H](O)[
    C@H](O)CO[P](O)(O)=O; C(C(C(C(C(COP(=O)(
    O)O)O)O)O)O)NCP(=O)(O)O; O[CH](CNC[P](O)
    (O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
    ; O=P(O)(O)OCC(O)C(O)C(O)C(O)CNCP(=O)(O)
    O; C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O
    )O)O)O)O)O)NCP(=O)(O)O    		 1-DEOXY-6-O-PHOSPHONO-1-[(PHOSPHONOMETHYL)AMINO]-L-THREO-HEXITOL
    22813 H4Q
    ZINC000002041161    		 1 C10 H14 O InChI=1S/C10H14O/c1-3-8(2
    )9-4-6-10(11)7-5-9/h4-8,1
    1H,3H2,1-2H3/t8-/m1/s1;
    ZUTYZAFDFLLILI-MRVPVSSYSA-N    		 CC[CH](C)c1ccc(O)cc1; CC[C@@H](C)c1ccc(c
    c1)O; CCC(C)c1ccc(cc1)O; CC[C@@H](C)c1cc
    c(O)cc1    		 4-[(2~{R})-butan-2-yl]phenol
    22814 H4R
    CHEMBL4798122    		 1 C26 H28 N4 O4 InChI=1S/C26H28N4O4/c1-17
    (31)26-27-10-12-30(26)14-
    20-13-24(34-28-20)19-7-4-
    18(5-8-19)6-9-21-22-15-29
    (16-23(21)22)11-2-3-25(32
    )33/h4-5,7-8,10,12-13,17,
    21-23,31H,2-3,11,14-16H2,
    1H3,(H,32,33)/t17-,21-,22
    -,23+/m0/s1;
    PULUMLQUYYSBOR-KEIZBESESA-N    		 C[CH](O)c1nccn1Cc2cc(on2)c3ccc(cc3)C#CC4
    [CH]5CN(CCCC(O)=O)C[CH]45; C[C@@H](c1ncc
    n1Cc2cc(on2)c3ccc(cc3)C#CC4[C@H]5[C@@H]4
    CN(C5)CCCC(=O)O)O; C[C@H](O)c1nccn1Cc2cc
    (on2)c3ccc(cc3)C#CC4[C@H]5CN(CCCC(O)=O)C
    [C@@H]45; CC(c1nccn1Cc2cc(on2)c3ccc(cc3)
    C#CC4C5C4CN(C5)CCCC(=O)O)O    		 4-[(1~{R},5~{S})-6-[2-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
    22815 H4S
    ZINC000096086668    		 2 C50 H100 N2 O7 InChI=1S/C50H100N2O7/c1-3
    -5-7-9-11-13-15-17-18-19-
    20-21-22-23-24-25-26-27-2
    9-31-33-35-37-39-46(55)52
    -43(41-51-42-40-45(54)49(
    58)50(59)48(42)57)47(56)4
    4(53)38-36-34-32-30-28-16
    -14-12-10-8-6-4-2/h42-45,
    47-51,53-54,56-59H,3-41H2
    ,1-2H3,(H,52,55)/t42-,43-
    ,44+,45-,47-,48-,49+,50+/
    m0/s1;
    XXEARWSQDQWKKF-KVWQTNEHSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN
    [C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)
    [C@H](O)[C@H](O)CCCCCCCCCCCCCC; CCCCCCCC
    CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CN[C@H]1C[
    C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)[C@@H](
    [C@@H](CCCCCCCCCCCCCC)O)O; O=C(NC(C(O)C(
    O)CCCCCCCCCCCCCC)CNC1C(O)C(O)C(O)C(O)C1)
    CCCCCCCCCCCCCCCCCCCCCCCCC; CCCCCCCCCCCCC
    CCCCCCCCCCCCC(=O)N[CH](CN[CH]1C[CH](O)[C
    H](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCC
    CCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N
    C(CNC1CC(C(C(C1O)O)O)O)C(C(CCCCCCCCCCCCC
    C)O)O    		 N-[(2S,3S,4R)-3,4-dihydroxy-1-{[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino}octadecan-2-yl]hexacosanamide
    22816 H4T
    CHEMBL4442449
    ZINC000095965539    		 2 C14 H15 Cl2 N O2 InChI=1S/C14H15Cl2NO2/c15
    -9-6-10(16)12(11(18)7-9)1
    3(19)17-5-4-14(8-17)2-1-3
    -14/h6-7,18H,1-5,8H2;
    DGXBFJCZWBOKKO-UHFFFAOYSA-N    		 Oc1cc(Cl)cc(Cl)c1C(=O)N2CCC3(CCC3)C2; c1
    c(cc(c(c1O)C(=O)N2CCC3(C2)CCC3)Cl)Cl    		 6-azaspiro[3.4]octan-6-yl-[2,4-bis(chloranyl)-6-oxidanyl-phenyl]methanone
    22817 H4U 2 C20 H28 N8 O2 InChI=1S/C20H28N8O2/c1-2-
    16-18(19(21)24-20(22)23-1
    6)30-12-4-3-11-29-15-9-5-
    7-14(13-15)8-6-10-17-25-2
    7-28-26-17/h5,7,9,13H,2-4
    ,6,8,10-12H2,1H3,(H4,21,2
    2,23,24)(H,25,26,27,28);
    QSPOUTDHJRMRRP-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)CCCc3[
    nH]nnn3; CCc1nc(N)nc(N)c1OCCCCOc1cccc(CC
    Cc2nnn[NH]2)c1; CCc1nc(N)nc(N)c1OCCCCOc2
    cccc(CCCc3[nH]nnn3)c2    		 6-ethyl-5-(4-{3-[3-(1H-tetrazol-5-yl)propyl]phenoxy}butoxy)pyrimidine-2,4-diamine
    22818 H4V
    CHEMBL2312867
    ZINC000095595329    		 1 C14 H13 I N4 O6 S InChI=1S/C14H13IN4O6S/c1-
    24-11-7-10(15)16-13(17-11
    )18-14(21)19-26(22,23)9-6
    -4-3-5-8(9)12(20)25-2/h3-
    7H,1-2H3,(H2,16,17,18,19,
    21);
    BVAUTKRGQQEKQM-UHFFFAOYSA-N    		 COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)
    cc(OC)n2; COc1cc(nc(n1)NC(=O)NS(=O)(=O)c
    2ccccc2C(=O)OC)I; Ic1cc(nc(n1)NC(=O)NS(=
    O)(c2ccccc2C(OC)=O)=O)OC    		 methyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
    22819 H4W
    ZINC000095921090    		 2 C22 H30 F N3 O InChI=1S/C22H30FN3O/c1-16
    -10-20(26-22(24)11-16)13-
    18-14-25-15-21(18)27-9-4-
    2-3-6-17-7-5-8-19(23)12-1
    7/h5,7-8,10-12,18,21,25H,
    2-4,6,9,13-15H2,1H3,(H2,2
    4,26)/t18-,21+/m1/s1;
    AQTALODLFZOZJL-NQIIRXRSSA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3
    cccc(c3)F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCC
    CCc3cccc(F)c3)c1; Fc1cccc(c1)CCCCCOC2C(C
    NC2)Cc3nc(N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2
    CNC[C@@H]2OCCCCCc3cccc(F)c3)c1; Cc1cc(nc
    (c1)N)CC2CNCC2OCCCCCc3cccc(c3)F    		 6-{[(3R,4R)-4-{[5-(3-fluorophenyl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    22820 H4X
    ZINC000030729994    		 26 C42 H64 O2 InChI=1S/C42H64O2/c1-35(2
    3-15-25-37(3)27-17-29-39(
    5)31-19-33-41(7,8)43-11)2
    1-13-14-22-36(2)24-16-26-
    38(4)28-18-30-40(6)32-20-
    34-42(9,10)44-12/h13-18,2
    1-30H,19-20,31-34H2,1-12H
    3/b14-13+,23-15+,24-16+,2
    7-17+,28-18+,35-21+,36-22
    +,37-25+,38-26+,39-29+,40
    -30+;
    LCTIOHZQWXQPIB-VYCPWLLESA-N    		 COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC
    =C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC; CC(
    =CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C
    (C)CCCC(C)(C)OC)C)C)CCCC(C)(C)OC; C/C(=C
    \C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C
    \C=C(\CCCC(OC)(C)C)/C)/C)/C)\C)\C)/CCCC(
    OC)(C)C; COC(C)(C)CCC\C(C)=C\C=C\C(C)=C\
    C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C
    (/C)CCCC(C)(C)OC    		 (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene
    22821 H4Y 1 C17 H17 N O2 InChI=1S/C17H17NO2/c1-20-
    14-10-8-13(9-11-14)15-5-2
    -3-6-16(15)18-12-4-7-17(1
    8)19/h2-3,5-6,8-11H,4,7,1
    2H2,1H3;
    GLHCKAVYQJNFHF-UHFFFAOYSA-N    		 COc1ccc(cc1)c2ccccc2N3CCCC3=O; N1(C(CCC1
    )=O)c3c(c2ccc(cc2)OC)cccc3    		 1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one
    22822 H4Z 2 C31 H45 N6 O17 P InChI=1S/C31H45N6O17P/c1-
    13(22-14(2)34-27-23(37(22
    )12-38)28(46)36-31(32)35-
    27)33-16-5-3-15(4-6-16)9-
    17(39)24(43)18(40)10-51-3
    0-26(45)25(44)20(53-30)11
    -52-55(49,50)54-19(29(47)
    48)7-8-21(41)42/h3-6,12-1
    4,17-20,22,24-26,30,33,39
    -40,43-45H,7-11H2,1-2H3,(
    H,41,42)(H,47,48)(H,49,50
    )(H4,32,34,35,36,46)/t13-
    ,14?,17?,18?,19?,20?,22+,
    24?,25?,26?,30?/m1/s1;
    RMPHWTMYCVTPKB-BKULHTCLSA-N    		 C[C@@H](Nc1ccc(CC(O)C(O)C(O)COC2OC(CO[P]
    (O)(=O)OC(CCC(O)=O)C(O)=O)C(O)C2O)cc1)[C
    @H]3[C@H](C)NC4=C(N3C=O)C(=O)NC(=N4)N; C
    [CH](Nc1ccc(CC(O)C(O)C(O)COC2OC(CO[P](O)
    (=O)OC(CCC(O)=O)C(O)=O)C(O)C2O)cc1)[CH]3
    [CH](C)NC4=C(N3C=O)C(=O)NC(=N4)N; CC1[C@
    @H](N(C2=C(N1)N=C(NC2=O)N)C=O)[C@@H](C)N
    c3ccc(cc3)C[C@H]([C@H]([C@H](CO[C@@H]4[C
    @@H]([C@@H]([C@@H](O4)CO[P@@](=O)(O)O[C@
    @H](CCC(=O)O)C(=O)O)O)O)O)O)O; CC1C(N(C2
    =C(N1)N=C(NC2=O)N)C=O)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; O=C2NC(=NC=1NC(C)C(N(C=
    O)C=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)N    		 5-(4-{[1-(2-AMINO-5-FORMYL-7-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL)ETHYL]AMINO}PHENYL)-5-DEOXY-1-O-{5-O-[(1,3-DICARBOXYPROPOXY)(HYDROXY)PHOSPHORYL]PENTOFURANOSYL}PENTITOL
    22823 H50
    CHEMBL196945
    DB16825
    ZINC000003986651    		 6 C16 H11 Cl2 F O2 InChI=1S/C16H11Cl2FO2/c17
    -12-4-1-9(7-13(12)18)11-3
    -2-10(8-14(11)19)16(5-6-1
    6)15(20)21/h1-4,7-8H,5-6H
    2,(H,20,21);
    LIYLTQQDABRNRX-UHFFFAOYSA-N    		 Clc3ccc(c1c(F)cc(cc1)C2(C(=O)O)CC2)cc3Cl
    ; OC(=O)C1(CC1)c2ccc(c(F)c2)c3ccc(Cl)c(C
    l)c3; c1cc(c(cc1c2ccc(cc2F)C3(CC3)C(=O)O
    )Cl)Cl    		 1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecarboxylic acid
    22824 H52
    CHEMBL406821
    DB07876
    ZINC000000022706    		 10 C16 H21 N3 O2 S InChI=1S/C16H21N3O2S/c1-1
    2-9-18-11-14-5-3-6-15(16(
    12)14)22(20,21)19-8-4-7-1
    7-10-13(19)2/h3,5-6,9,11,
    13,17H,4,7-8,10H2,1-2H3/t
    13-/m0/s1;
    AWDORCFLUJZUQS-ZDUSSCGKSA-N    		 Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3C; Cc
    1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]
    3C; C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cncc(
    C)c23; C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3c
    ncc(C)c23; O=S(=O)(c2c1c(cncc1ccc2)C)N3C
    (CNCCC3)C    		 (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE
    22825 H53
    CHEMBL1233215
    ZINC000016052026    		 2 C12 H16 O7 InChI=1S/C12H16O7/c13-4-8
    -9(16)10(17)11(18)12(19-8
    )6-3-5(14)1-2-7(6)15/h1-3
    ,8-18H,4H2/t8-,9-,10+,11-
    ,12+/m1/s1;
    QRWWXASRKFWQRP-ZIQFBCGOSA-N    		 OC1C(O)C(O)C(OC1CO)c2cc(O)ccc2O; c1cc(c(
    cc1O)C2C(C(C(C(O2)CO)O)O)O)O; c1cc(c(cc1
    O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)
    O)O)O)O; OC[CH]1O[CH]([CH](O)[CH](O)[CH]
    1O)c2cc(O)ccc2O; OC[C@H]1O[C@H]([C@H](O)
    [C@@H](O)[C@@H]1O)c2cc(O)ccc2O    		 (1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol;
    2-(2,5-DIHYDROXYPHENYL)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
    22826 H54
    CHEMBL1869629
    ZINC000006714735    		 1 C14 H14 N2 O InChI=1S/C14H14N2O/c1-11-
    4-2-5-12(8-11)9-14(17)16-
    13-6-3-7-15-10-13/h2-8,10
    H,9H2,1H3,(H,16,17);
    AHPALPGTXJXWGY-UHFFFAOYSA-N    		 Cc1cccc(c1)CC(=O)Nc2cccnc2; Cc1cccc(CC(=
    O)Nc2cccnc2)c1; N(C(Cc1cccc(C)c1)=O)c2cc
    cnc2    		 2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide
    22827 H55
    CHEMBL4565975    		 1 C10 H13 N9 O InChI=1S/C10H13N9O/c1-19-
    3-4(2-15-19)5-7(11)17-8(1
    2)6(16-5)9(20)18-10(13)14
    /h2-3H,1H3,(H4,11,12,17)(
    H4,13,14,18,20);
    MHKIPNGQRFWGIB-UHFFFAOYSA-N    		 O=C(N/C(N)=N)c1c(N)nc(N)c(n1)c2cn(nc2)C;
    Cn1cc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N; C
    n1cc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N; [
    H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnn(c2)C)
    N)N    		 3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
    22828 H56
    CHEMBL1138
    DB00973
    ZINC000003810860    		 2 C24 H21 F2 N O3 InChI=1S/C24H21F2NO3/c25-
    17-5-1-15(2-6-17)22(29)14
    -13-21-23(16-3-11-20(28)1
    2-4-16)27(24(21)30)19-9-7
    -18(26)8-10-19/h1-12,21-2
    3,28-29H,13-14H2/t21-,22+
    ,23-/m1/s1;
    OLNTVTPDXPETLC-XPWALMASSA-N    		 O[CH](CC[CH]1[CH](N(C1=O)c2ccc(F)cc2)c3c
    cc(O)cc3)c4ccc(F)cc4; c1cc(ccc1[C@@H]2[C
    @H](C(=O)N2c3ccc(cc3)F)CC[C@@H](c4ccc(cc
    4)F)O)O; O[C@@H](CC[C@@H]1[C@H](N(C1=O)c
    2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4; c1cc
    (ccc1C2C(C(=O)N2c3ccc(cc3)F)CCC(c4ccc(cc
    4)F)O)O    		 (3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one
    22829 H57 4 C18 H26 Fe N2 O2 InChI=1S/C13H21N2O2.C5H5.
    Fe/c1-9-12(16)13(17)11(15
    -9)6-7-14-8-10-4-2-3-5-10
    ;1-2-4-5-3-1;/h2-5,9,11-1
    7H,6-8H2,1H3;1-5H;/t9-,11
    -,12+,13-;;/m0../s1;
    ZWSGRBUXVKPKCO-IMFJELSCSA-N    		 [Fe](C1C=CC=C1)C2C=CC(=C2)CNCCC3NC(C(O)C
    3O)C; C[CH]1N[CH](CCNCC2=C[CH]([Fe]C3C=C
    C=C3)C=C2)[CH](O)[CH]1O; CC1C(C(C(N1)CCN
    CC2=CC(C=C2)[Fe]C3C=CC=C3)O)O; C[C@@H]1N
    [C@@H](CCNCC2=C[C@H]([Fe]C3C=CC=C3)C=C2)
    [C@H](O)[C@@H]1O    		 (3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene;
    (2S,3S,4R,5S)-2-[N-(methylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol
    22830 H58 4 C20 H30 Fe N2 O2 InChI=1S/C15H25N2O2.C5H5.
    Fe/c1-11-14(18)15(19)13(1
    7-11)8-10-16-9-4-7-12-5-2
    -3-6-12;1-2-4-5-3-1;/h2-3
    ,5-6,11,13-19H,4,7-10H2,1
    H3;1-5H;/t11-,13-,14+,15-
    ;;/m0../s1;
    UONBANSHCODUCX-RDDIDZLJSA-N    		 C[C@@H]1N[C@@H](CCNCCCC2=C[C@@H]([Fe]C3C
    =CC=C3)C=C2)[C@H](O)[C@@H]1O; CC1C(C(C(N
    1)CCNCCCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O; [F
    e](C1C=CC=C1)C2C=CC(=C2)CCCNCCC3NC(C(O)C
    3O)C; C[CH]1N[CH](CCNCCCC2=C[CH]([Fe]C3C
    =CC=C3)C=C2)[CH](O)[CH]1O    		 (3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)propyl]ferrocene;
    (2S,3S,4R,5S)-2-[N-(propylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol
    22831 H59
    CHEMBL585383
    ZINC000101294469    		 2 C26 H30 F N3 O6 S2 InChI=1S/C26H30FN3O6S2/c1
    -6-26(3,4)24-23(31)22(25(
    32)30(24)13-16-7-9-18(27)
    15(2)11-16)20-14-38(35,36
    )21-12-17(29-37(5,33)34)8
    -10-19(21)28-20/h7-12,14,
    24,28-29,31H,6,13H2,1-5H3
    /t24-/m1/s1;
    FIWSMJXHIVIUAK-XMMPIXPASA-N    		 CCC(C)(C)[C@@H]1N(Cc2ccc(F)c(C)c2)C(=O)C
    (=C1O)C3=C[S](=O)(=O)c4cc(N[S](C)(=O)=O)
    ccc4N3; CCC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(
    c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O)(=
    O)C)O; CCC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc
    (c(c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O
    )(=O)C)O; CCC(C)(C)[CH]1N(Cc2ccc(F)c(C)c
    2)C(=O)C(=C1O)C3=C[S](=O)(=O)c4cc(N[S](C
    )(=O)=O)ccc4N3; Fc1ccc(cc1C)CN4C(=O)C(C=
    3Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)=C
    (O)C4C(C)(C)CC    		 N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
    22832 H5A
    CHEMBL377172
    ZINC000000347833    		 3 C10 H12 O5 InChI=1S/C10H12O5/c1-13-7
    -4-6(10(11)12)5-8(14-2)9(
    7)15-3/h4-5H,1-3H3,(H,11,
    12);
    SJSOFNCYXJUNBT-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)C(O)=O; COc1cc(cc(c1OC
    )OC)C(=O)O; c1(C(=O)O)cc(c(c(OC)c1)OC)OC    		 3,4,5-trimethoxybenzoic acid
    22833 H5B
    ZINC000000235999    		 4 C11 H7 Br O3 InChI=1S/C11H7BrO3/c12-9-
    5-8(11(14)15)10(13)7-4-2-
    1-3-6(7)9/h1-5,13H,(H,14,
    15);
    ORABWYPHDRBFAX-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cc(c2O)C(=O)O)Br; OC(=O)c1c
    c(Br)c2ccccc2c1O    		 4-bromanyl-1-oxidanyl-naphthalene-2-carboxylic acid
    22834 H5C 2 C11 H14 N4 O6 InChI=1S/C11H14N4O6/c1-20
    -7-6(17)4(2-16)21-10(7)15
    -3-12-5-8(15)13-11(19)14-
    9(5)18/h3-4,6-7,10,16-17H
    ,2H2,1H3,(H2,13,14,18,19)
    /t4-,6-,7-,10-/m1/s1;
    PASFATVSJBQETG-KQYNXXCUSA-N    		 CO[C@@H]1[C@@H](C(O[C@H]1n2cnc3c2NC(=O)N
    C3=O)CO)O; CO[CH]1[CH](O)[CH](CO)O[CH]1n
    2cnc3C(=O)NC(=O)Nc23; COC1C(C(OC1n2cnc3c
    2NC(=O)NC3=O)CO)O; CO[C@@H]1[C@H](O)[C@@
    H](CO)O[C@H]1n2cnc3C(=O)NC(=O)Nc23    		 9-[(2R,3R,4R)-5-(hydroxymethyl)-3-methoxy-4-oxidanyl-oxolan-2-yl]-3H-purine-2,6-dione
    22835 H5D 1 C20 H21 Cl N2 O2 InChI=1S/C20H21ClN2O2/c1-
    14(24)23-10-4-9-19(23)16-
    6-2-5-15(11-16)12-20(25)2
    2-18-8-3-7-17(21)13-18/h2
    -3,5-8,11,13,19H,4,9-10,1
    2H2,1H3,(H,22,25)/t19-/m0
    /s1;
    VRSVKGOGNLDSRR-IBGZPJMESA-N    		 N(c1cccc(c1)Cl)C(Cc3cc(C2CCCN2C(=O)C)ccc
    3)=O; CC(=O)N1CCC[C@H]1c2cccc(CC(=O)Nc3c
    ccc(Cl)c3)c2; CC(=O)N1CCC[C@H]1c2cccc(c2
    )CC(=O)Nc3cccc(c3)Cl; CC(=O)N1CCC[CH]1c2
    cccc(CC(=O)Nc3cccc(Cl)c3)c2; CC(=O)N1CCC
    C1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl    		 2-{3-[(2S)-1-acetylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide
    22836 H5E
    ZINC000097045849    		 2 C13 H17 N3 O2 S InChI=1S/C13H17N3O2S/c1-1
    2(2,3)8-7-19-9(14-8)6-16-
    10(17)13(4-5-13)15-11(16)
    18/h7H,4-6H2,1-3H3,(H,15,
    18);
    CFOGTQXOCWUQMT-UHFFFAOYSA-N    		 CC(C)(C)c1csc(n1)CN2C(=O)C3(CC3)NC2=O; C
    C(C)(C)c1csc(CN2C(=O)NC3(CC3)C2=O)n1    		 6-[(4-~{tert}-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
    22837 H5F
    CHEMBL1688963
    ZINC000004082270    		 2 C10 H13 N5 O5 InChI=1S/C10H13N5O5/c11-7
    -4-8(14-10(19)13-7)15(2-1
    2-4)9-6(18)5(17)3(1-16)20
    -9/h2-3,5-6,9,16-18H,1H2,
    (H3,11,13,14,19)/t3-,5-,6
    -,9-/m1/s1;
    MIKUYHXYGGJMLM-UUOKFMHZSA-N    		 C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]
    ([C@H](O3)CO)O)O)N; NC1=C2N=CN([CH]3O[CH
    ](CO)[CH](O)[CH]3O)C2=NC(=O)N1; NC1=C2N=
    CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=
    NC(=O)N1; C1=NC2=C(NC(=O)N=C2N1C3C(C(C(O
    3)CO)O)O)N    		 6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1H-purin-2-one
    22838 H5G 1 C14 H12 Cl N O2 InChI=1S/C14H12ClNO2/c15-
    11-4-2-5-12(9-11)16-14(18
    )8-10-3-1-6-13(17)7-10/h1
    -7,9,17H,8H2,(H,16,18);
    SGQPJUCTSXTRQV-UHFFFAOYSA-N    		 N(C(Cc1cccc(O)c1)=O)c2cccc(c2)Cl; c1cc(c
    c(c1)O)CC(=O)Nc2cccc(c2)Cl; Oc1cccc(CC(=
    O)Nc2cccc(Cl)c2)c1    		 N-(3-chlorophenyl)-2-(3-hydroxyphenyl)acetamide
    22839 H5H 1 C22 H22 F4 N4 O4 S InChI=1S/C22H22F4N4O4S/c1
    -9-3-5-10(6-4-9)35-22-21(
    33)19(20(32)12(8-31)34-22
    )30-7-11(28-29-30)13-14(2
    3)16(25)18(27-2)17(26)15(
    13)24/h3-7,12,19-22,27,31
    -33H,8H2,1-2H3/t12-,19+,2
    0+,21-,22+/m1/s1;
    IVLMVDLBOITPES-ZQQHFERWSA-N    		 CNc1c(F)c(F)c(c(F)c1F)c2cn(nn2)[CH]3[CH]
    (O)[CH](CO)O[CH](Sc4ccc(C)cc4)[CH]3O; Cc
    1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4c
    (c(c(c(c4F)F)NC)F)F)O; CNc1c(F)c(F)c(c(F
    )c1F)c2cn(nn2)[C@H]3[C@@H](O)[C@@H](CO)O
    [C@@H](Sc4ccc(C)cc4)[C@@H]3O; Cc1ccc(cc1
    )S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O
    )n3cc(nn3)c4c(c(c(c(c4F)F)NC)F)F)O    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-(methylamino)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
    22840 H5I 1 C17 H18 F3 N7 O3 InChI=1S/C17H18F3N7O3/c1-
    9-8-30-16(28)27(9)12-6-11
    (23-15(24-12)26-2-4-29-5-
    3-26)10-7-22-14(21)25-13(
    10)17(18,19)20/h6-7,9H,2-
    5,8H2,1H3,(H2,21,22,25)/t
    9-/m0/s1;
    FBOZVYXXWXOUOV-VIFPVBQESA-N    		 C[C@H]1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cn
    c(N)nc4C(F)(F)F; C[C@H]1COC(=O)N1c2cc(nc
    (n2)N3CCOCC3)c4cnc(nc4C(F)(F)F)N; C[CH]1
    COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4
    C(F)(F)F; CC1COC(=O)N1c2cc(nc(n2)N3CCOCC
    3)c4cnc(nc4C(F)(F)F)N    		 (4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
    22841 H5J
    CHEMBL313378
    ZINC000006094227    		 3 C7 H4 N2 O3 InChI=1S/C7H4N2O3/c10-9(1
    1)6-1-2-7-5(3-6)4-8-12-7/
    h1-4H;
    TWOYWCWKYDYTIP-UHFFFAOYSA-N    		 O=[N](=O)c1ccc2oncc2c1; c1cc2c(cc1N(=O)=
    O)cno2; O=N(c2cc1cnoc1cc2)=O    		 5-nitro-1,2-benzoxazole
    22842 H5K
    CHEMBL560813
    ZINC000043074369    		 1 C17 H11 N5 O3 InChI=1S/C17H11N5O3/c18-7
    -14-8-20-15(9-19-14)22-17
    (25)21-13-4-3-10-5-12(16(
    23)24)2-1-11(10)6-13/h1-6
    ,8-9H,(H,23,24)(H2,20,21,
    22,25);
    CACMTVGXYAZZNY-UHFFFAOYSA-N    		 OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2
    c1; O=C(Nc1ncc(nc1)C#N)Nc3cc2ccc(C(=O)O)
    cc2cc3; c1cc(cc2c1cc(cc2)NC(=O)Nc3cnc(cn
    3)C#N)C(=O)O    		 6-{[(5-cyanopyrazin-2-yl)carbamoyl]amino}naphthalene-2-carboxylic acid
    22843 H5L
    ZINC000096077672    		 1 C30 H42 N7 O19 P3 S InChI=1S/C30H42N7O19P3S/c
    1-30(2,25(43)28(44)33-8-7
    -20(40)32-9-10-60-21(41)6
    -4-16-3-5-17(38)18(39)11-
    16)13-53-59(50,51)56-58(4
    8,49)52-12-19-24(55-57(45
    ,46)47)23(42)29(54-19)37-
    15-36-22-26(31)34-14-35-2
    7(22)37/h3-6,11,14-15,19,
    23-25,29,38-39,42-43H,7-1
    0,12-13H2,1-2H3,(H,32,40)
    (H,33,44)(H,48,49)(H,50,5
    1)(H2,31,34,35)(H2,45,46,
    47)/b6-4+/t19-,23-,24-,25
    +,29-/m1/s1;
    QHRGJMIMHCLHRG-ZSELIEHESA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4cc
    c(O)c(O)c4; CC(C)(COP(=O)(O)OP(=O)(O)OCC
    1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(
    C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(c(c4)O)O)
    O; CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=
    O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/
    c4ccc(c(c4)O)O)O; CC(C)(CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P
    ](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O
    )NCCC(=O)NCCSC(=O)\C=C\c4ccc(O)c(O)c4    		 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enethioate;
    Caffeoyl-CoA
    22844 H5M 0 C6 H11 N O3 InChI=1S/C6H11NO3/c1-3-2-
    4(8)5(7-3)6(9)10/h3-5,7-8
    H,2H2,1H3,(H,9,10)/t3-,4-
    ,5-/m0/s1;
    RVIGBNHLNBRMFX-YUPRTTJUSA-N    		 O=C(O)C1NC(C)CC1O; C[C@H]1C[C@H](O)[C@H]
    (N1)C(O)=O; C[CH]1C[CH](O)[CH](N1)C(O)=O
    ; CC1CC(C(N1)C(=O)O)O; C[C@H]1C[C@@H]([C
    @H](N1)C(=O)O)O    		 TRANS-3-HYDROXY-5-METHYLPROLINE
    22845 H5N 1 C21 H18 F4 N6 O4 S InChI=1S/C21H18F4N6O4S/c1
    -8-2-4-9(5-3-8)36-21-20(3
    4)18(19(33)11(7-32)35-21)
    31-6-10(27-30-31)12-13(22
    )15(24)17(28-29-26)16(25)
    14(12)23/h2-6,11,18-21,32
    -34H,7H2,1H3/t11-,18+,19+
    ,20-,21+/m1/s1;
    FIXMLRNYDRGIEZ-WZZIOWGKSA-N    		 Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O
    )n3cc(nn3)c4c(F)c(F)c(N=[N+]=[N-])c(F)c4
    F)cc1; Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C
    @H]([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F
    )F)N=[N+]=[N-])F)F)O; Cc1ccc(S[C@@H]2O[C
    @H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c
    4c(F)c(F)c(N=[N+]=[N-])c(F)c4F)cc1; Cc1c
    cc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4c(c
    (c(c(c4F)F)N=[N+]=[N-])F)F)O    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azido-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
    22846 H5O
    CHEMBL5091613    		 3 C26 H27 F3 N8 O6 S InChI=1S/C26H27F3N8O6S/c1
    -41-25-22(37-7-16(32-35-3
    7)12-2-14(27)21(29)15(28)
    3-12)24(40)19(8-38)43-26(
    25)44-20-10-42-9-18(23(20
    )39)36-6-17(33-34-36)13-4
    -30-11-31-5-13/h2-7,11,18
    -20,22-26,38-40H,8-10H2,1
    H3/t18-,19+,20+,22-,23+,2
    4-,25+,26-/m0/s1;
    XUWUKOCAMCFANQ-COQUQQDQSA-N    		 CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1
    n2cc(nn2)c3cc(F)c(F)c(F)c3)S[C@@H]4COC[C
    @@H]([C@H]4O)n5cc(nn5)c6cncnc6; CO[C@@H]
    1[C@H]([C@H]([C@H](O[C@H]1S[C@@H]2COC[C@
    @H]([C@H]2O)n3cc(nn3)c4cncnc4)CO)O)n5cc(
    nn5)c6cc(c(c(c6)F)F)F; CO[CH]1[CH](O[CH]
    (CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)
    c3)S[CH]4COC[CH]([CH]4O)n5cc(nn5)c6cncnc
    6; COC1C(C(C(OC1SC2COCC(C2O)n3cc(nn3)c4c
    ncnc4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F    		 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol
    22847 H5P
    CHEMBL323799
    DB02493
    ZINC000013507911    		 2 C7 H11 N2 O9 P InChI=1S/C7H11N2O9P/c10-3
    -2(1-17-19(14,15)16)18-7(
    4(3)11)5(12)8-6(13)9-7/h2
    -4,10-11H,1H2,(H2,14,15,1
    6)(H2,8,9,12,13)/t2-,3-,4
    -,7+/m1/s1;
    HVXIMXHBUJADCC-GTBMBKLPSA-N    		 O[CH]1[CH](O)[C]2(NC(=O)NC2=O)O[CH]1CO[P
    ](O)(O)=O; C([C@@H]1[C@H]([C@H]([C@]2(O1
    )C(=O)NC(=O)N2)O)O)OP(=O)(O)O; O[C@H]1[C
    @@H](O)[C@]2(NC(=O)NC2=O)O[C@@H]1CO[P](O
    )(O)=O; O=C2NC(=O)NC21OC(C(O)C1O)COP(=O)
    (O)O; C(C1C(C(C2(O1)C(=O)NC(=O)N2)O)O)OP
    (=O)(O)O    		 HYDANTOCIDIN-5'-PHOSPHATE
    22848 H5Q 1 C21 H20 F4 N4 O4 S InChI=1S/C21H20F4N4O4S/c1
    -8-2-4-9(5-3-8)34-21-20(3
    2)18(19(31)11(7-30)33-21)
    29-6-10(27-28-29)12-13(22
    )15(24)17(26)16(25)14(12)
    23/h2-6,11,18-21,30-32H,7
    ,26H2,1H3/t11-,18+,19+,20
    -,21+/m1/s1;
    JCTFFZFGAUIBIH-WZZIOWGKSA-N    		 Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](
    [C@H]2O)n3cc(nn3)c4c(F)c(F)c(N)c(F)c4F)c
    c1; Cc1ccc(S[CH]2O[CH](CO)[CH](O)[CH]([C
    H]2O)n3cc(nn3)c4c(F)c(F)c(N)c(F)c4F)cc1;
    Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)
    c4c(c(c(c(c4F)F)N)F)F)O; Cc1ccc(cc1)S[C@
    H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc
    (nn3)c4c(c(c(c(c4F)F)N)F)F)O    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
    22849 H5R 1 C21 H24 N2 O2 S InChI=1S/C21H24N2O2S/c1-2
    4-15-3-5-19-17(11-15)21(2
    6-13-14-7-9-22-10-8-14)18
    -12-16(25-2)4-6-20(18)23-
    19/h3-6,11-12,14,22H,7-10
    ,13H2,1-2H3;
    KSMWPFBVZBOUFS-UHFFFAOYSA-N    		 COc1ccc2nc3ccc(OC)cc3c(SCC4CCNCC4)c2c1;
    COc1ccc2c(c1)c(c3cc(ccc3n2)OC)SCC4CCNCC4    		 2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
    22850 H5S
    ZINC000103544313    		 2 C27 H30 F N3 O6 S2 InChI=1S/C27H30FN3O6S2/c1
    -15-12-16(6-9-20(15)28)13
    -31-25(27(2,3)4)23(32)21(
    26(31)33)22-18-8-7-17-10-
    11-30(38(5,34)35)14-19(17
    )24(18)39(36,37)29-22/h6-
    9,12,25,32H,10-11,13-14H2
    ,1-5H3/t25-/m1/s1;
    YRWZNTIWOPXYQZ-RUZDIDTESA-N    		 Cc1cc(CN2[C@H](C(=C(C2=O)C3=N[S](=O)(=O)
    c4c5CN(CCc5ccc34)[S](C)(=O)=O)O)C(C)(C)C
    )ccc1F; Cc1cc(ccc1F)CN2C(C(=C(C2=O)C3=NS
    (=O)(=O)c4c3ccc5c4CN(CC5)S(=O)(=O)C)O)C(
    C)(C)C; Cc1cc(ccc1F)CN2[C@H](C(=C(C2=O)C
    3=NS(=O)(=O)c4c3ccc5c4CN(CC5)S(=O)(=O)C)
    O)C(C)(C)C; Cc1cc(CN2[CH](C(=C(C2=O)C3=N
    [S](=O)(=O)c4c5CN(CCc5ccc34)[S](C)(=O)=O
    )O)C(C)(C)C)ccc1F; Fc1ccc(cc1C)CN5C(=O)C
    (C3=NS(=O)(=O)c2c4c(ccc23)CCN(C4)S(=O)(=
    O)C)=C(O)C5C(C)(C)C    		 (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one
    22851 H5T 1 C21 H19 F4 N3 O5 S InChI=1S/C21H19F4N3O5S/c1
    -8-2-4-9(5-3-8)34-21-20(3
    2)17(18(30)11(7-29)33-21)
    28-6-10(26-27-28)12-13(22
    )15(24)19(31)16(25)14(12)
    23/h2-6,11,17-18,20-21,29
    -32H,7H2,1H3/t11-,17+,18+
    ,20-,21+/m1/s1;
    YUHMRDWNRFZOAN-KKJIBFDYSA-N    		 Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c
    4c(c(c(c(c4F)F)O)F)F)O; Cc1ccc(S[C@@H]2O
    [C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3
    )c4c(F)c(F)c(O)c(F)c4F)cc1; Cc1ccc(cc1)S
    [C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n
    3cc(nn3)c4c(c(c(c(c4F)F)O)F)F)O; Cc1ccc(
    S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(n
    n3)c4c(F)c(F)c(O)c(F)c4F)cc1    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,5,6-tetrakis(fluoranyl)-4-oxidanyl-phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
    22852 H5U
    CHEMBL578433
    ZINC000101287986    		 2 C24 H26 F N3 O6 S2 InChI=1S/C24H26FN3O6S2/c1
    -24(2,3)22-20(29)18(23(30
    )28(22)13-14-8-10-16(25)1
    1-9-14)19-17-7-5-6-15(12-
    26-35(4,31)32)21(17)36(33
    ,34)27-19/h5-11,22,26,29H
    ,12-13H2,1-4H3/t22-/m1/s1;
    ZMOVBEOGACXUBZ-JOCHJYFZSA-N    		 Fc1ccc(cc1)CN4C(=O)C(C3=NS(=O)(=O)c2c(cc
    cc23)CNS(=O)(=O)C)=C(O)C4C(C)(C)C; CC(C)
    (C)C1C(=C(C(=O)N1Cc2ccc(cc2)F)C3=NS(=O)(
    =O)c4c3cccc4CNS(=O)(=O)C)O; CC(C)(C)[C@H
    ]1C(=C(C(=O)N1Cc2ccc(cc2)F)C3=NS(=O)(=O)
    c4c3cccc4CNS(=O)(=O)C)O; CC(C)(C)[CH]1N(
    Cc2ccc(F)cc2)C(=O)C(=C1O)C3=N[S](=O)(=O)
    c4c(CN[S](C)(=O)=O)cccc34; CC(C)(C)[C@@H
    ]1N(Cc2ccc(F)cc2)C(=O)C(=C1O)C3=N[S](=O)
    (=O)c4c(CN[S](C)(=O)=O)cccc34    		 N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide
    22853 H5V
    CHEMBL236207
    ZINC000003988128    		 3 C12 H16 N4 O4 InChI=1S/C12H16N4O4/c1-12
    (19)8(18)7(4-17)20-11(12)
    16-3-2-6-9(13)14-5-15-10(
    6)16/h2-3,5,7-8,11,17-19H
    ,4H2,1H3,(H2,13,14,15)/t7
    -,8-,11-,12-/m1/s1;
    IRZRJANZDIOOIF-GAJNKVMBSA-N    		 CC1(C(C(OC1n2ccc3c2ncnc3N)CO)O)O; OC1C(C
    (OC1CO)n3c2c(c(ncn2)N)cc3)(C)O; C[C@]1([
    C@@H]([C@H](O[C@H]1n2ccc3c2ncnc3N)CO)O)O
    ; C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n2c
    cc3c(N)ncnc23; C[C]1(O)[CH](O)[CH](CO)O[
    CH]1n2ccc3c(N)ncnc23    		 7-(2-C-methyl-beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    22854 H5W
    ZINC000095921088    		 2 C21 H26 F N3 O InChI=1S/C21H26FN3O/c1-15
    -9-19(25-21(23)10-15)12-1
    7-13-24-14-20(17)26-8-3-2
    -5-16-6-4-7-18(22)11-16/h
    2,4-7,9-11,17,20,24H,3,8,
    12-14H2,1H3,(H2,23,25)/b5
    -2+/t17-,20+/m1/s1;
    GKGVFZUGOXZFKN-YUOLOVIMSA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCC/C=C/
    c3cccc(c3)F; Fc1cccc(c1)/C=C/CCOC2C(CNC2
    )Cc3nc(N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC
    [C@@H]2OCC\C=C\c3cccc(F)c3)c1; Cc1cc(nc(
    c1)N)CC2CNCC2OCCC=Cc3cccc(c3)F; Cc1cc(N)
    nc(C[CH]2CNC[CH]2OCCC=Cc3cccc(F)c3)c1    		 6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    22855 H5X 2 C19 H19 N O7 S2 InChI=1S/C19H19NO7S2/c1-2
    7-19(21)17-10-9-14(13-5-2
    -3-6-13)11-18(17)20-28(22
    ,23)15-7-4-8-16(12-15)29(
    24,25)26/h4-5,7-12,20H,2-
    3,6H2,1H3,(H,24,25,26);
    XFEVBBHNMZRLKU-UHFFFAOYSA-N    		 COC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S
    ](O)(=O)=O)C3=CCCC3; COC(=O)c1ccc(cc1NS(
    =O)(=O)c2cccc(c2)S(=O)(=O)O)C3=CCCC3    		 3-[[5-(cyclopenten-1-yl)-2-methoxycarbonyl-phenyl]sulfamoyl]benzenesulfonic acid
    22856 H5Y 1 C23 H27 N5 O4 InChI=1S/C23H27N5O4/c1-5-
    27(13-12-26(2)3)22(29)19-
    15-25-28(20-14-17(23(30)3
    1)10-11-24-20)21(19)16-6-
    8-18(32-4)9-7-16/h6-11,14
    -15H,5,12-13H2,1-4H3,(H,3
    0,31);
    ICCHWGKLRKRQKD-UHFFFAOYSA-N    		 CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)
    c1c3ccc(OC)cc3; c3(OC)ccc(c1c(cnn1c2cc(C
    (=O)O)ccn2)C(=O)N(CCN(C)C)CC)cc3; CCN(CC
    N(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn
    3)C(=O)O    		 2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
    22857 H5Z 1 C21 H18 F5 N3 O4 S InChI=1S/C21H18F5N3O4S/c1
    -8-2-4-9(5-3-8)34-21-20(3
    2)18(19(31)11(7-30)33-21)
    29-6-10(27-28-29)12-13(22
    )15(24)17(26)16(25)14(12)
    23/h2-6,11,18-21,30-32H,7
    H2,1H3/t11-,18+,19+,20-,2
    1+/m1/s1;
    ZXTKEPHLSBIIAZ-WZZIOWGKSA-N    		 Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@@H](
    [C@H]2O)n3cc(nn3)c4c(F)c(F)c(F)c(F)c4F)c
    c1; Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]
    ([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)
    F)F)F)O; Cc1ccc(S[CH]2O[CH](CO)[CH](O)[C
    H]([CH]2O)n3cc(nn3)c4c(F)c(F)c(F)c(F)c4F
    )cc1; Cc1ccc(cc1)SC2C(C(C(C(O2)CO)O)n3cc
    (nn3)c4c(c(c(c(c4F)F)F)F)F)O    		 (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
    22858 H60
    CHEMBL5207566    		 1 C23 H31 N3 O4 InChI=1S/C23H31N3O4/c1-2-
    3-11-20(26-21(28)13-12-17
    -8-5-4-6-9-17)23(30)25-19
    (16-27)15-18-10-7-14-24-2
    2(18)29/h4-6,8-9,12-13,16
    ,18-20H,2-3,7,10-11,14-15
    H2,1H3,(H,24,29)(H,25,30)
    (H,26,28)/b13-12+/t18-,19
    -,20-/m0/s1;
    MBIWELOVLSUPFE-GITLDSMSSA-N    		 CCCCC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C=Cc
    2ccccc2; CCCC[CH](NC(=O)C=Cc1ccccc1)C(=O
    )N[CH](C[CH]2CCCNC2=O)C=O; CCCC[C@H](NC(
    =O)/C=C/c1ccccc1)C(=O)N[C@@H](C[C@@H]2CC
    CNC2=O)C=O; CCCC[C@@H](C(=O)N[C@@H](C[C@
    @H]1CCCNC1=O)C=O)NC(=O)/C=C/c2ccccc2    		 (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide
    22859 H61 1 C22 H22 N4 O2 S InChI=1S/C22H22N4O2S/c27-
    22(28)15-8-9-23-17-14-19(
    29-20(15)17)21-24-16-6-2-
    3-7-18(16)26(21)13-12-25-
    10-4-1-5-11-25/h2-3,6-9,1
    4H,1,4-5,10-13H2,(H,27,28
    );
    FUHPYFIFOFNOHS-UHFFFAOYSA-N    		 OC(=O)c1ccnc2cc(sc12)c3nc4ccccc4n3CCN5CC
    CCC5; c1ccc2c(c1)nc(n2CCN3CCCCC3)c4cc5c(
    s4)c(ccn5)C(=O)O; C(=O)(O)c2c1sc(cc1ncc2
    )c4nc3ccccc3n4CCN5CCCCC5    		 2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
    22860 H62 2 C7 H13 N O5 InChI=1S/C7H13NO5/c8-2-1-
    3(9)5(10)6(11)4(2)7(12)13
    /h2-6,9-11H,1,8H2,(H,12,1
    3)/t2-,3-,4+,5+,6+/m0/s1;
    DNFVBIRHFDBCAW-HGVZOGFYSA-N    		 N[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C(O)=O;
    C1C(C(C(C(C1O)O)O)C(=O)O)N; N[C@H]1C[C@
    H](O)[C@@H](O)[C@H](O)[C@@H]1C(O)=O; C1[
    C@@H]([C@H]([C@H]([C@@H]([C@H]1O)O)O)C(=
    O)O)N    		 (1~{R},2~{R},3~{R},4~{S},6~{S})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexane-1-carboxylic acid
    22861 H63
    CHEMBL5200040    		 2 C22 H29 N3 O4 InChI=1S/C22H29N3O4/c1-2-
    3-9-19(25-20(27)11-10-16-
    7-5-4-6-8-16)22(29)24-18(
    15-26)14-17-12-13-23-21(1
    7)28/h4-8,10-11,15,17-19H
    ,2-3,9,12-14H2,1H3,(H,23,
    28)(H,24,29)(H,25,27)/b11
    -10+/t17-,18-,19-/m0/s1;
    GJOOPPJNXSQMMK-BMBPZZTMSA-N    		 CCCC[C@H](NC(=O)\C=C\c1ccccc1)C(=O)N[C@@
    H](C[C@@H]2CCNC2=O)C=O; CCCCC(C(=O)NC(CC
    1CCNC1=O)C=O)NC(=O)C=Cc2ccccc2; CCCC[CH]
    (NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC
    2=O)C=O; CCCC[C@@H](C(=O)N[C@@H](C[C@@H]
    1CCNC1=O)C=O)NC(=O)/C=C/c2ccccc2    		 (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide
    22862 H64
    CHEMBL383189
    DB07877
    ZINC000013679215    		 2 C18 H21 Br N6 O2 S InChI=1S/C18H21BrN6O2S/c1
    -10(2)21-4-3-5-25-17-15(1
    6(20)22-8-23-17)24-18(25)
    28-14-7-13-12(6-11(14)19)
    26-9-27-13/h6-8,10,21H,3-
    5,9H2,1-2H3,(H2,20,22,23);
    MWGWLDJLENCVRQ-UHFFFAOYSA-N    		 Brc3c(Sc1nc2c(ncnc2n1CCCNC(C)C)N)cc4OCOc
    4c3; CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc4c(
    N)ncnc14; CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3
    cc4c(cc3Br)OCO4    		 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE
    22863 H65
    CHEMBL3819551
    ZINC000584905610    		 4 C19 H26 N4 InChI=1S/C19H26N4/c1-14-9
    -18(22-19(20)10-14)4-3-15
    -11-17(13-21-12-15)16-5-7
    -23(2)8-6-16/h9-13,16H,3-
    8H2,1-2H3,(H2,20,22);
    UTFTUBTWHNJKBO-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)C3CCN(CC3)C; C
    N1CCC(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2    		 4-methyl-6-(2-(5-(1-methylpiperidin-4-yl)pyridin-3-yl)ethyl)pyridin-2-amine
    22864 H66 1 C21 H31 N5 O S2 InChI=1S/C21H31N5OS2/c1-2
    -14-6-7-15-16(12-14)29-20
    -18(15)19(22)24-21(25-20)
    28-13-17(27)23-8-11-26-9-
    4-3-5-10-26/h14H,2-13H2,1
    H3,(H,23,27)(H2,22,24,25)
    /t14-/m0/s1;
    CUJZAMRWOQMHTO-AWEZNQCLSA-N    		 CCC1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC
    4)N)C1; CC[CH]1CCc2c(C1)sc3nc(SCC(=O)NCC
    N4CCCCC4)nc(N)c23; CC[C@H]1CCc2c(C1)sc3n
    c(SCC(=O)NCCN4CCCCC4)nc(N)c23; Nc2nc(SCC
    (NCCN1CCCCC1)=O)nc4c2c3CCC(Cc3s4)CC; CC[
    C@H]1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCC
    C4)N)C1    		 2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide
    22865 H67 1 C30 H32 N4 O3 InChI=1S/C30H32N4O3/c1-22
    (37-18-17-33-15-6-3-7-16-
    33)27-21-32-34(28-20-26(3
    0(35)36)13-14-31-28)29(27
    )25-12-8-11-24(19-25)23-9
    -4-2-5-10-23/h2,4-5,8-14,
    19-22H,3,6-7,15-18H2,1H3,
    (H,35,36)/t22-/m0/s1;
    LYCMOOQJGJJWEY-QFIPXVFZSA-N    		 CC(c1cnn(c1c2cccc(c2)c3ccccc3)c4cc(ccn4)
    C(=O)O)OCCN5CCCCC5; C[C@H](OCCN1CCCCC1)c
    2cnn(c3cc(ccn3)C(O)=O)c2c4cccc(c4)c5cccc
    c5; C[CH](OCCN1CCCCC1)c2cnn(c3cc(ccn3)C(
    O)=O)c2c4cccc(c4)c5ccccc5; c4c(c(c2cc(c1
    ccccc1)ccc2)n(c3cc(C(=O)O)ccn3)n4)C(C)OC
    CN5CCCCC5; C[C@@H](c1cnn(c1c2cccc(c2)c3c
    cccc3)c4cc(ccn4)C(=O)O)OCCN5CCCCC5    		 2-[5-([1,1'-biphenyl]-3-yl)-4-{(1S)-1-[2-(piperidin-1-yl)ethoxy]ethyl}-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
    22866 H68
    CHEMBL2334891
    ZINC000030725153    		 2 C20 H23 N O4 InChI=1S/C20H23NO4/c1-23-
    18-5-4-12-8-16-14-10-17(2
    2)19(24-2)9-13(14)6-7-21(
    16)11-15(12)20(18)25-3/h4
    -5,9-10,16,22H,6-8,11H2,1
    -3H3/t16-/m0/s1;
    KDFKJOFJHSVROC-INIZCTEOSA-N    		 COc1ccc2c(c1OC)CN3CCc4cc(c(cc4[C@@H]3C2)
    O)OC; COc1ccc2c(c1OC)CN3CCc4cc(c(cc4C3C2
    )O)OC; COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc
    (OC)c4OC; COc1cc2CCN3Cc4c(C[CH]3c2cc1O)c
    cc(OC)c4OC    		 Tetrahydrocolumbamine
    22867 H69
    CHEMBL5078993    		 1 C16 H15 Cl2 N3 O3 InChI=1S/C16H15Cl2N3O3/c1
    7-11-2-1-10(7-12(11)18)9-
    3-5-21(6-4-9)15(23)13-8-1
    4(22)20-16(24)19-13/h1-2,
    7-9H,3-6H2,(H2,19,20,22,2
    4);
    BOEMYMIXDCTGER-UHFFFAOYSA-N    		 c1cc(c(cc1C2CCN(CC2)C(=O)C3=CC(=O)NC(=O)
    N3)Cl)Cl; Clc1ccc(cc1Cl)C2CCN(CC2)C(=O)C
    3=CC(=O)NC(=O)N3; O=C(C1=CC(=O)NC(=O)N1)
    N1CCC(CC1)c1ccc(Cl)c(Cl)c1    		 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
    22868 H6A 1 C29 H30 N4 O3 InChI=1S/C29H30N4O3/c34-2
    9(35)24-14-15-30-26(20-24
    )33-27(22-10-4-1-5-11-22)
    25(21-31-33)28(23-12-6-2-
    7-13-23)36-19-18-32-16-8-
    3-9-17-32/h1-2,4-7,10-15,
    20-21,28H,3,8-9,16-19H2,(
    H,34,35)/t28-/m1/s1;
    HAJRSCRWEDXEKU-MUUNZHRXSA-N    		 OC(=O)c1ccnc(c1)n2ncc([CH](OCCN3CCCCC3)c
    4ccccc4)c2c5ccccc5; OC(=O)c1ccnc(c1)n2nc
    c([C@H](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5;
    C(=O)(O)c1ccnc(c1)n3c(c2ccccc2)c(cn3)C(
    c4ccccc4)OCCN5CCCCC5; c1ccc(cc1)c2c(cnn2
    c3cc(ccn3)C(=O)O)C(c4ccccc4)OCCN5CCCCC5;
    c1ccc(cc1)c2c(cnn2c3cc(ccn3)C(=O)O)[C@@
    H](c4ccccc4)OCCN5CCCCC5    		 2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid
    22869 H6B 2 C8 H13 N O5 InChI=1S/C8H13NO5/c1-9-3-
    2(8(13)14)5(10)7(12)6(11)
    4(3)9/h2-7,10-12H,1H3,(H,
    13,14)/t2-,3-,4-,5-,6+,7+
    ,9+/m1/s1;
    UUIBNQLYUYNUOZ-FKAYCGLJSA-N    		 CN1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@@
    H]2C(=O)O)O)O)O; CN1C2C1C(C(C(C2C(=O)O)O
    )O)O; CN1[C@H]2[C@H](O)[C@@H](O)[C@H](O)
    [C@@H]([C@@H]12)C(O)=O; CN1[CH]2[CH](O)[
    CH](O)[CH](O)[CH]([CH]12)C(O)=O    		 (1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
    22870 H6D 2 C14 H9 F3 N2 O3 S InChI=1S/C14H9F3N2O3S/c1-
    23(21)12-6-11(19-13(20)10
    (12)7-18)8-3-2-4-9(5-8)22
    -14(15,16)17/h2-6H,1H3,(H
    ,19,20)/t23-/m1/s1;
    LDLFTWUQLJNHAW-HSZRJFAPSA-N    		 C[S@@](=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(
    F)(F)F)C#N; N#CC2=C(C=C(c1cccc(OC(F)(F)F
    )c1)NC2=O)S(=O)C; C[S](=O)C1=C(C#N)C(=O)
    NC(=C1)c2cccc(OC(F)(F)F)c2; C[S@@](=O)C1
    =C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2;
    CS(=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F
    )F)C#N    		 4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile
    22871 H6E
    ZINC000097166197    		 2 C15 H27 N O3 S InChI=1S/C15H27NO3S/c17-2
    0(18,12-14-5-4-10-19-11-1
    4)16-9-8-15(13-16)6-2-1-3
    -7-15/h14H,1-13H2/t14-/m1
    /s1;
    IRCQTRJXJMLOAH-CQSZACIVSA-N    		 O=[S](=O)(C[CH]1CCCOC1)N2CCC3(CCCCC3)C2;
    O=[S](=O)(C[C@@H]1CCCOC1)N2CCC3(CCCCC3)
    C2; C1CCC2(CC1)CCN(C2)S(=O)(=O)CC3CCCOC3
    ; C1CCC2(CC1)CCN(C2)S(=O)(=O)C[C@@H]3CCC
    OC3    		 2-[[(3~{R})-oxan-3-yl]methylsulfonyl]-2-azaspiro[4.5]decane
    22872 H6F
    CHEMBL5203574    		 1 C30 H40 N4 O5 InChI=1S/C30H40N4O5/c1-18
    (2)14-25(29(38)32-24(17-3
    5)16-22-10-7-13-31-27(22)
    36)33-30(39)26(19(3)4)34-
    28(37)23-12-11-20-8-5-6-9
    -21(20)15-23/h5-6,8-9,11-
    12,15,17-19,22,24-26H,7,1
    0,13-14,16H2,1-4H3,(H,31,
    36)(H,32,38)(H,33,39)(H,3
    4,37)/t22-,24-,25-,26-/m0
    /s1;
    VUMQTHGFOAZOLH-GKXKVECMSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1
    =O)C=O)NC(=O)[C@H](C(C)C)NC(=O)c2ccc3ccc
    cc3c2; CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1
    ccc2ccccc2c1)C(C)C)C(=O)N[C@@H](C[C@@H]3
    CCCNC3=O)C=O; CC(C)CC(C(=O)NC(CC1CCCNC1=
    O)C=O)NC(=O)C(C(C)C)NC(=O)c2ccc3ccccc3c2
    ; CC(C)C[CH](NC(=O)[CH](NC(=O)c1ccc2cccc
    c2c1)C(C)C)C(=O)N[CH](C[CH]3CCCNC3=O)C=O    		 ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]naphthalene-2-carboxamide
    22873 H6G
    CHEMBL4283844    		 1 C20 H24 N6 O3 InChI=1S/C20H24N6O3/c1-2-
    18(27)26-11-5-10-25(12-13
    -26)17-14-16(22-9-7-19(28
    )29)23-20(24-17)15-6-3-4-
    8-21-15/h2-4,6,8,14H,1,5,
    7,9-13H2,(H,28,29)(H,22,2
    3,24);
    GQZPLTPYSQYTFB-UHFFFAOYSA-N    		 C=CC(=O)N1CCCN(CC1)c2cc(nc(n2)c3ccccn3)N
    CCC(=O)O; C1CCN(CCN1C(=O)/C=C)c2cc(NCCC(
    =O)O)nc(n2)c3ccccn3; OC(=O)CCNc1cc(nc(n1
    )c2ccccn2)N3CCCN(CC3)C(=O)C=C    		 N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine
    22874 H6H 1 C30 H39 N9 O3 InChI=1S/C30H39N9O3/c1-37
    (2)27-23-18-24(29(42)38(1
    9-26(33)41)15-6-5-13-31)3
    9(16-12-25(32)40)28(23)36
    -30(35-27)34-14-11-20-9-1
    0-21-7-3-4-8-22(21)17-20/
    h3-4,7-10,17-18H,5-6,11-1
    6,19,31H2,1-2H3,(H2,32,40
    )(H2,33,41)(H,34,35,36);
    WDNXQKSPKHPWGU-UHFFFAOYSA-N    		 CN(C)c1c2cc(n(c2nc(n1)NCCc3ccc4ccccc4c3)
    CCC(=O)N)C(=O)N(CCCCN)CC(=O)N; CN(C)c1nc
    (NCCc2ccc3ccccc3c2)nc4n(CCC(N)=O)c(cc14)
    C(=O)N(CCCCN)CC(N)=O    		 ~{N}-(4-azanylbutyl)-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-7-(3-azanyl-3-oxidanylidene-propyl)-4-(dimethylamino)-2-(2-naphthalen-2-ylethylamino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
    22875 H6I 2 C18 H17 N O7 S2 InChI=1S/C18H17NO7S2/c20-
    18(21)16-9-8-13(12-4-1-2-
    5-12)10-17(16)19-27(22,23
    )14-6-3-7-15(11-14)28(24,
    25)26/h3-4,6-11,19H,1-2,5
    H2,(H,20,21)(H,24,25,26);
    RWEPOFSCKPELAA-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)O)S(=O)(=O)Nc2cc(ccc
    2C(=O)O)C3=CCCC3; OC(=O)c1ccc(cc1N[S](=O
    )(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3    		 4-(cyclopenten-1-yl)-2-[(3-sulfophenyl)sulfonylamino]benzoic acid
    22876 H6J
    CHEMBL4294426    		 1 C19 H24 N6 O4 S InChI=1S/C19H24N6O4S/c1-2
    -30(28,29)25-11-5-10-24(1
    2-13-25)17-14-16(21-9-7-1
    8(26)27)22-19(23-17)15-6-
    3-4-8-20-15/h2-4,6,8,14H,
    1,5,7,9-13H2,(H,26,27)(H,
    21,22,23);
    CPNWZGJHUIZVEZ-UHFFFAOYSA-N    		 C=CS(=O)(=O)N1CCCN(CC1)c2cc(nc(n2)c3cccc
    n3)NCCC(=O)O; OC(=O)CCNc1cc(nc(n1)c2cccc
    n2)N3CCCN(CC3)[S](=O)(=O)C=C; C1CCN(CCN1
    S([C@H]=C)(=O)=O)c3cc(NCCC(=O)O)nc(c2ccc
    cn2)n3    		 N-{6-[4-(ethenylsulfonyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine
    22877 H6K
    ZINC000071788698    		 1 C15 H11 N7 O InChI=1S/C15H11N7O/c16-7-
    11-8-18-14(9-17-11)20-15(
    23)19-13-6-12(21-22-13)10
    -4-2-1-3-5-10/h1-6,8-9H,(
    H3,18,19,20,21,22,23);
    CUGADHZZTWSNMF-UHFFFAOYSA-N    		 O=C(Nc1cc([nH]n1)c2ccccc2)Nc3cnc(cn3)C#N
    ; c1ccc(cc1)c2cc(n[nH]2)NC(=O)Nc3cnc(cn3
    )C#N; O=C(Nc2nnc(c1ccccc1)c2)Nc3ncc(C#N)
    nc3    		 1-(5-cyanopyrazin-2-yl)-3-(5-phenyl-1H-pyrazol-3-yl)urea
    22878 H6L
    CHEMBL5205787    		 2 C26 H37 N5 O7 InChI=1S/C26H37N5O7/c1-15
    (2)12-21(25(35)28-19(14-3
    2)13-18-6-5-11-27-23(18)3
    3)29-26(36)22(16(3)4)30-2
    4(34)17-7-9-20(10-8-17)31
    (37)38/h7-10,14-16,18-19,
    21-22H,5-6,11-13H2,1-4H3,
    (H,27,33)(H,28,35)(H,29,3
    6)(H,30,34)/t18-,19-,21-,
    22-/m0/s1;
    UUOJCIYWLMPKQE-LGGPRVQUSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1
    =O)C=O)NC(=O)[C@H](C(C)C)NC(=O)c2ccc(cc2
    )[N+](=O)[O-]; CC(C)CC(C(=O)NC(CC1CCCNC1
    =O)C=O)NC(=O)C(C(C)C)NC(=O)c2ccc(cc2)[N+
    ](=O)[O-]; CC(C)C[CH](NC(=O)[CH](NC(=O)c
    1ccc(cc1)[N+]([O-])=O)C(C)C)C(=O)N[CH](C
    [CH]2CCCNC2=O)C=O; CC(C)C[C@H](NC(=O)[C@
    @H](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(C)C)C
    (=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O    		 ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide
    22879 H6M 1 C19 H24 N6 O4 InChI=1S/C19H24N6O4/c26-1
    3-17(27)25-9-3-8-24(10-11
    -25)16-12-15(21-7-5-18(28
    )29)22-19(23-16)14-4-1-2-
    6-20-14/h1-2,4,6,12,26H,3
    ,5,7-11,13H2,(H,28,29)(H,
    21,22,23);
    BFXYLSMGFITUJF-UHFFFAOYSA-N    		 OCC(=O)N1CCCN(CC1)c2cc(NCCC(O)=O)nc(n2)c
    3ccccn3; C(=O)(O)CCNc2cc(N1CCCN(C(=O)CO)
    CC1)nc(n2)c3ccccn3; c1ccnc(c1)c2nc(cc(n2
    )N3CCCN(CC3)C(=O)CO)NCCC(=O)O    		 N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine;
    hydrolysis product of 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
    22880 H6N
    CHEMBL222021
    DB11268
    ZINC000000013245    		 12 C7 H6 O3 InChI=1S/C7H6O3/c8-4-5-1-
    2-6(9)7(10)3-5/h1-4,9-10H;
    IBGBGRVKPALMCQ-UHFFFAOYSA-N    		 c1cc(c(cc1C=O)O)O; Oc1ccc(C=O)cc1O Protocatechuic aldehyde
    22881 H6O 1 C19 H28 N4 O4 InChI=1S/C19H28N4O4/c1-2-
    15-17(18(20)23-19(21)22-1
    5)27-11-5-10-26-16-7-4-3-
    6-13(16)8-9-14(25)12-24/h
    3-4,6-7,14,24-25H,2,5,8-1
    2H2,1H3,(H4,20,21,22,23)/
    t14-/m0/s1;
    OLZJTRCFEVMRFD-AWEZNQCLSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[C@H](O)C
    O; CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC[C@@
    H](CO)O; CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC
    [CH](O)CO; CCc1nc(N)nc(N)c1OCCCOc1ccccc1
    CCC(O)CO; CCc1c(c(nc(n1)N)N)OCCCOc2ccccc
    2CCC(CO)O    		 (2S)-4-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)butane-1,2-diol
    22882 H6P
    CHEMBL145233
    ZINC000008436838    		 31 C5 H12 O8 P2 InChI=1S/C5H12O8P2/c1-5(4
    -6)2-3-12-15(10,11)13-14(
    7,8)9/h2,6H,3-4H2,1H3,(H,
    10,11)(H2,7,8,9)/b5-2+;
    MDSIZRKJVDMQOQ-GORDUTHDSA-N    		 CC(=CCOP(=O)(O)OP(=O)(O)O)CO; O=P(O)(O)O
    P(=O)(OC\C=C(/C)CO)O; CC(CO)=CCO[P](O)(=
    O)O[P](O)(O)=O; C/C(=C\CO[P@@](=O)(O)OP(
    =O)(O)O)/CO; C\C(CO)=C/CO[P](O)(=O)O[P](
    O)(O)=O    		 (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
    22883 H6Q 1 C9 H19 O11 P InChI=1S/C9H19O11P/c1-3(8
    (13)14)19-21(16,17)20-7-6
    (12)5(11)4(2-10)18-9(7)15
    /h3-15H,2H2,1H3,(H,16,17)
    /t3-,4+,5+,6-,7+,9+/m0/s1;
    SILWFZFNYLTARD-AVLLYLPDSA-N    		 C[C@@H](C(O)O)OP(=O)(O)O[C@@H]1[C@H]([C@
    @H]([C@H](O[C@H]1O)CO)O)O; CC(C(O)O)OP(=
    O)(O)OC1C(C(C(OC1O)CO)O)O; C[CH](O[P](O)
    (=O)O[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O)
    C(O)O; C[C@H](O[P](O)(=O)O[C@H]1[C@H](O)
    O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)O    		 2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-beta-D-glucopyranose;
    [(2~{S})-1,1-bis(oxidanyl)propan-2-yl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate;
    2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-beta-D-glucose;
    2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-D-glucose;
    2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-glucose
    22884 H6R
    CHEMBL5180964    		 1 C21 H23 N3 O4 InChI=1S/C21H23N3O4/c1-2-
    6-18(24-19(26)10-9-15-7-4
    -3-5-8-15)21(28)23-17(14-
    25)13-16-11-12-22-20(16)2
    7/h1,3-5,7-10,14,16-18H,6
    ,11-13H2,(H,22,27)(H,23,2
    8)(H,24,26)/b10-9+/t16-,1
    7-,18-/m0/s1;
    QZMKOYAKHMOPIL-GIGACSBGSA-N    		 C#CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)
    C=O)NC(=O)/C=C/c2ccccc2; O=C[CH](C[CH]1C
    CNC1=O)NC(=O)[CH](CC#C)NC(=O)C=Cc2ccccc2
    ; C#CCC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C=C
    c2ccccc2; O=C[C@H](C[C@@H]1CCNC1=O)NC(=O
    )[C@H](CC#C)NC(=O)/C=C/c2ccccc2    		 (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide
    22885 H6S 1 C22 H23 Cl N2 O3 S InChI=1S/C22H23ClN2O3S/c1
    -25-11-4-5-14(25)9-12-28-
    20(15-6-2-3-7-17(15)23)19
    -13-18-21(29-19)16(22(26)
    27)8-10-24-18/h2-3,6-8,10
    ,13-14,20H,4-5,9,11-12H2,
    1H3,(H,26,27)/t14-,20+/m0
    /s1;
    CKHGFLIUOABPPV-VBKZILBWSA-N    		 CN1CCC[CH]1CCO[CH](c2sc3c(c2)nccc3C(O)=O
    )c4ccccc4Cl; c1(ccccc1C(OCCC2CCCN2C)c3sc
    4c(c3)nccc4C(=O)O)Cl; CN1CCC[C@H]1CCO[C@
    H](c2ccccc2Cl)c3cc4c(s3)c(ccn4)C(=O)O; C
    N1CCC[C@H]1CCO[C@@H](c2sc3c(c2)nccc3C(O)
    =O)c4ccccc4Cl; CN1CCCC1CCOC(c2ccccc2Cl)c
    3cc4c(s3)c(ccn4)C(=O)O    		 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid
    22886 H6T 1 C22 H23 Cl N2 O3 S InChI=1S/C22H23ClN2O3S/c1
    -25-11-4-5-14(25)9-12-28-
    20(15-6-2-3-7-17(15)23)19
    -13-18-21(29-19)16(22(26)
    27)8-10-24-18/h2-3,6-8,10
    ,13-14,20H,4-5,9,11-12H2,
    1H3,(H,26,27)/t14-,20-/m0
    /s1;
    CKHGFLIUOABPPV-XOBRGWDASA-N    		 CN1CCC[CH]1CCO[CH](c2sc3c(c2)nccc3C(O)=O
    )c4ccccc4Cl; CN1CCC[C@H]1CCO[C@@H](c2ccc
    cc2Cl)c3cc4c(s3)c(ccn4)C(=O)O; CN1CCC[C@
    H]1CCO[C@H](c2sc3c(c2)nccc3C(O)=O)c4cccc
    c4Cl; c1(c(cccc1)C(c2sc3c(c2)nccc3C(=O)O
    )OCCC4CCCN4C)Cl; CN1CCCC1CCOC(c2ccccc2Cl
    )c3cc4c(s3)c(ccn4)C(=O)O    		 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid
    22887 H6U
    CHEMBL2095212
    DB08893
    ZINC000001996784    		 1 C21 H24 N4 O2 S InChI=1S/C21H24N4O2S/c22-
    21-25-18(14-28-21)12-20(2
    7)24-17-8-6-15(7-9-17)10-
    11-23-13-19(26)16-4-2-1-3
    -5-16/h1-9,14,19,23,26H,1
    0-13H2,(H2,22,25)(H,24,27
    )/t19-/m0/s1;
    PBAPPPCECJKMCM-IBGZPJMESA-N    		 c1ccc(cc1)[C@H](CNCCc2ccc(cc2)NC(=O)Cc3c
    sc(n3)N)O; Nc1scc(CC(=O)Nc2ccc(CCNC[CH](
    O)c3ccccc3)cc2)n1; c1ccc(cc1)C(CNCCc2ccc
    (cc2)NC(=O)Cc3csc(n3)N)O; Nc1scc(CC(=O)N
    c2ccc(CCNC[C@H](O)c3ccccc3)cc2)n1    		 2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide
    22888 H6V 1 C22 H25 N3 O3 S InChI=1S/C22H25N3O3S/c23-
    16-6-4-5-15(13-16)20(28-1
    2-11-25-9-2-1-3-10-25)19-
    14-18-21(29-19)17(22(26)2
    7)7-8-24-18/h4-8,13-14,20
    H,1-3,9-12,23H2,(H,26,27)
    /t20-/m1/s1;
    FTKYSFLMVOPKTH-HXUWFJFHSA-N    		 c1cc(cc(c1)N)C(c2cc3c(s2)c(ccn3)C(=O)O)O
    CCN4CCCCC4; Nc1cccc(c1)[C@@H](OCCN2CCCCC
    2)c3sc4c(c3)nccc4C(O)=O; c1cc(cc(c1)N)[C
    @H](c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4;
    Nc1cccc(c1)[CH](OCCN2CCCCC2)c3sc4c(c3)n
    ccc4C(O)=O; C(=O)(O)c2c1sc(cc1ncc2)C(OCC
    N3CCCCC3)c4cccc(c4)N    		 2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
    22889 H6W
    CHEMBL4561280    		 2 C18 H21 N5 O2 InChI=1S/C18H21N5O2/c1-22
    (2)8-3-7-19-17-6-9-23-18(
    21-17)14(11-20-23)13-4-5-
    15-16(10-13)25-12-24-15/h
    4-6,9-11H,3,7-8,12H2,1-2H
    3,(H,19,21);
    DQYRQFLRDJTHQM-UHFFFAOYSA-N    		 CN(C)CCCNc1ccn2c(n1)c(cn2)c3ccc4c(c3)OCO
    4; CN(C)CCCNc1ccn2ncc(c3ccc4OCOc4c3)c2n1    		 ~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine
    22890 H6X
    CHEMBL4756275    		 1 C31 H42 N6 O3 InChI=1S/C31H42N6O3/c1-35
    -13-15-36(16-14-35)26-9-1
    1-37(12-10-26)29-8-7-25(1
    9-30(29)40-4)34-31-32-21-
    24(22-33-31)6-5-23-17-27(
    38-2)20-28(18-23)39-3/h7-
    8,17-22,26H,5-6,9-16H2,1-
    4H3,(H,32,33,34);
    KTAFHTVOQVOCCA-UHFFFAOYSA-N    		 COc1cc(CCc2cnc(Nc3ccc(N4CCC(CC4)N5CCN(C)
    CC5)c(OC)c3)nc2)cc(OC)c1; CN1CCN(CC1)C2C
    CN(CC2)c3ccc(cc3OC)Nc4ncc(cn4)CCc5cc(cc(
    c5)OC)OC    		 5-[2-(3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
    22891 H6Y
    CHEMBL4449132
    ZINC000139919582    		 1 C10 H16 N5 O14 P3 InChI=1S/C10H16N5O14P3/c1
    1-7-4-8(13-2-12-7)15(10(1
    8)14-4)9-6(17)5(16)3(27-9
    )1-26-31(22,23)29-32(24,2
    5)28-30(19,20)21/h2-3,5-6
    ,9,16-17H,1H2,(H,14,18)(H
    ,22,23)(H,24,25)(H2,11,12
    ,13)(H2,19,20,21)/t3-,5-,
    6-,9-/m1/s1;
    CAIHKAFUTAIAPY-UUOKFMHZSA-N    		 Nc1ncnc2N([C@@H]3O[C@H](CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C(=
    O)Nc12; c1nc(c2c(n1)N(C(=O)N2)C3C(C(C(O3
    )COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N; c1
    nc(c2c(n1)N(C(=O)N2)[C@H]3[C@@H]([C@@H](
    [C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
    )O)N; Nc1ncnc2N([CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C(=
    O)Nc12    		 8-OXO-ADENOSINE-5'-TRIPHOSPHATE
    22892 H6Z 1 C9 H19 O11 P InChI=1S/C9H19O11P/c1-3(8
    (13)14)19-21(16,17)20-7-6
    (12)5(11)4(2-10)18-9(7)15
    /h3-15H,2H2,1H3,(H,16,17)
    /t3-,4+,5+,6-,7+,9-/m0/s1;
    SILWFZFNYLTARD-MRXKBSKTSA-N    		 C[C@H](O[P](O)(=O)O[C@H]1[C@@H](O)O[C@H]
    (CO)[C@@H](O)[C@@H]1O)C(O)O; CC(C(O)O)OP
    (=O)(O)OC1C(C(C(OC1O)CO)O)O; C[C@@H](C(O
    )O)OP(=O)(O)O[C@@H]1[C@H]([C@@H]([C@H](O
    [C@@H]1O)CO)O)O; C[CH](O[P](O)(=O)O[CH]1
    [CH](O)O[CH](CO)[CH](O)[CH]1O)C(O)O    		 2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose;
    [(2~{S})-1,1-bis(oxidanyl)propan-2-yl] [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate;
    2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-alpha-D-glucose;
    2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-D-glucose;
    2-O-[(R)-{[(2S)-1,1-dihydroxypropan-2-yl]oxy}(hydroxy)phosphoryl]-glucose
    22893 H70
    CHEMBL1738810
    ZINC000066156754    		 2 C10 H4 Br3 Cl2 N O InChI=1S/C10H4Br3Cl2NO/c1
    1-6-7(12)10(13)16-8(6)4-1
    -3(14)2-5(15)9(4)17/h1-2,
    16-17H;
    KMUJMUQZYHMNDR-UHFFFAOYSA-N    		 Brc2c(c1cc(Cl)cc(Cl)c1O)nc(Br)c2Br; c1c(
    cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Cl)Cl; O
    c1c(Cl)cc(Cl)cc1c2[nH]c(Br)c(Br)c2Br    		 2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL;
    TRIBROMODICHLOROPSEUDILIN
    22894 H71
    CHEMBL200102
    DB12638
    ZINC000013679213    		 4 C18 H21 I N6 O2 S InChI=1S/C18H21IN6O2S/c1-
    10(2)21-4-3-5-25-17-15(16
    (20)22-8-23-17)24-18(25)2
    8-14-7-13-12(6-11(14)19)2
    6-9-27-13/h6-8,10,21H,3-5
    ,9H2,1-2H3,(H2,20,22,23);
    SUPVGFZUWFMATN-UHFFFAOYSA-N    		 CC(C)NCCCn1c2c(c(ncn2)N)nc1Sc3cc4c(cc3I)
    OCO4; CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc4c(
    N)ncnc14; Ic3cc4OCOc4cc3Sc1nc2c(ncnc2n1C
    CCNC(C)C)N    		 8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE
    22895 H72
    CHEMBL4570029    		 1 C19 H16 N6 O InChI=1S/C19H16N6O/c20-18
    (26)15-5-3-14(4-6-15)16-1
    2-23-25-9-7-17(24-19(16)2
    5)22-11-13-2-1-8-21-10-13
    /h1-10,12H,11H2,(H2,20,26
    )(H,22,24);
    LMGXQBQAUALFTB-UHFFFAOYSA-N    		 NC(=O)c1ccc(cc1)c2cnn3ccc(NCc4cccnc4)nc2
    3; c1cc(cnc1)CNc2ccn3c(n2)c(cn3)c4ccc(cc
    4)C(=O)N    		 4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
    22896 H73
    CHEMBL4783114    		 6 C27 H36 N12 O7 S InChI=1S/C27H36N12O7S/c1-
    27(2)18(34-15-20(37-27)35
    -26(29)36-22(15)42)23(43)
    30-4-6-38-5-3-11(7-12(38)
    25(44)45)47-8-13-16(40)17
    (41)24(46-13)39-10-33-14-
    19(28)31-9-32-21(14)39/h9
    -13,16-17,24,40-41H,3-8H2
    ,1-2H3,(H,30,43)(H,44,45)
    (H2,28,31,32)(H4,29,35,36
    ,37,42)/t11-,12-,13-,16-,
    17-,24-/m1/s1;
    DFLAELLQWVMGCU-NERDUYAPSA-N    		 C(O)(C4CC(SCC3C(O)C(O)C(n2cnc1c2ncnc1N)O
    3)CCN4CCNC(=O)C=6C(C)(C)NC5=C(C(=O)NC(=N
    5)N)N=6)=O; CC1(C(=NC2=C(N1)N=C(NC2=O)N)
    C(=O)NCCN3CCC(CC3C(=O)O)SCC4C(C(C(O4)n5c
    nc6c5ncnc6N)O)O)C; CC1(C)NC2=C(N=C1C(=O)
    NCCN3CC[CH](C[CH]3C(O)=O)SC[CH]4O[CH]([C
    H](O)[CH]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2
    )N; CC1(C)NC2=C(N=C1C(=O)NCCN3CC[C@H](C[
    C@@H]3C(O)=O)SC[C@H]4O[C@H]([C@H](O)[C@@
    H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N; CC1
    (C(=NC2=C(N1)N=C(NC2=O)N)C(=O)NCCN3CC[C@
    H](C[C@@H]3C(=O)O)SC[C@@H]4[C@H]([C@H]([
    C@@H](O4)n5cnc6c5ncnc6N)O)O)C    		 5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine
    22897 H74 1 C25 H27 N3 O4 S InChI=1S/C25H27N3O4S/c1-2
    -22(29)27-18-8-6-7-17(15-
    18)23(32-14-13-28-11-4-3-
    5-12-28)21-16-20-24(33-21
    )19(25(30)31)9-10-26-20/h
    2,6-10,15-16,23H,1,3-5,11
    -14H2,(H,27,29)(H,30,31)/
    t23-/m1/s1;
    GFSKHNOSSPZNTP-HSZRJFAPSA-N    		 C=CC(=O)Nc1cccc(c1)[C@H](c2cc3c(s2)c(ccn
    3)C(=O)O)OCCN4CCCCC4; OC(=O)c1ccnc2cc(sc
    12)[C@H](OCCN3CCCCC3)c4cccc(NC(=O)C=C)c4
    ; C=CC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(ccn3)
    C(=O)O)OCCN4CCCCC4; OC(=O)c1ccnc2cc(sc12
    )[CH](OCCN3CCCCC3)c4cccc(NC(=O)C=C)c4; [
    C@H](C(=O)Nc4cccc(C(c2cc1c(c(C(=O)O)ccn1
    )s2)OCCN3CCCCC3)c4)=C    		 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
    22898 H75
    ZINC000095920770    		 1 C13 H13 Br N2 O InChI=1S/C13H13BrN2O/c14-
    10-4-6-11(7-5-10)16-9-12-
    3-1-2-8-15(12)13(16)17/h4
    -7,9H,1-3,8H2;
    GFAHDFVNRDEGGX-UHFFFAOYSA-N    		 Brc1ccc(cc1)N2C=C3N(C2=O)CCCC3; Brc1ccc(
    cc1)N2C=C3CCCCN3C2=O; c1cc(ccc1N2C=C3CCC
    CN3C2=O)Br    		 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one
    22899 H76
    ZINC000098208989    		 4 C7 H11 N O2 InChI=1S/C7H11NO2/c1-3-5-
    7(10)6(9)4(2)8-5/h1,4-10H
    ,2H3/t4-,5-,6+,7-/m0/s1;
    GZJFMFYHQIVXNV-YTLHQDLWSA-N    		 C[C@@H]1N[C@@H](C#C)[C@H](O)[C@@H]1O; CC
    1C(C(C(N1)C#C)O)O; C[C@H]1[C@H]([C@H]([C
    @@H](N1)C#C)O)O; C(#C)C1NC(C)C(O)C1O; C[
    CH]1N[CH](C#C)[CH](O)[CH]1O    		 (2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol
    22900 H77 1 C28 H34 N4 O4 S InChI=1S/C28H34N4O4S/c1-3
    1(2)13-7-10-25(33)30-21-9
    -6-8-20(18-21)26(36-17-16
    -32-14-4-3-5-15-32)24-19-
    23-27(37-24)22(28(34)35)1
    1-12-29-23/h6-12,18-19,26
    H,3-5,13-17H2,1-2H3,(H,30
    ,33)(H,34,35)/b10-7+/t26-
    /m1/s1;
    KIIDGZQVWULCMZ-GYAHLDOBSA-N    		 CN(C)C\C=C\C(=O)Nc1cccc(c1)[C@@H](OCCN2C
    CCCC2)c3sc4c(c3)nccc4C(O)=O; CN(C)C/C=C/
    C(=O)Nc1cccc(c1)[C@H](c2cc3c(s2)c(ccn3)C
    (=O)O)OCCN4CCCCC4; C(=O)(O)c2c1sc(cc1ncc
    2)C(c3cc(ccc3)NC(=O)[C@H]=[C@H]CN(C)C)OC
    CN4CCCCC4; CN(C)CC=CC(=O)Nc1cccc(c1)C(c2
    cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4; CN(C)
    CC=CC(=O)Nc1cccc(c1)[CH](OCCN2CCCCC2)c3s
    c4c(c3)nccc4C(O)=O    		 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid
    22901 H78
    CHEMBL3410460
    ZINC000261173999    		 1 C34 H36 N2 O18 P4 S2 InChI=1S/C34H36N2O18P4S2/
    c37-33(55(39,40)41,56(42,
    43)44)21-23-6-1-8-25(16-2
    3)27-10-3-12-29(18-27)35-
    59(51,52)31-14-5-15-32(20
    -31)60(53,54)36-30-13-4-1
    1-28(19-30)26-9-2-7-24(17
    -26)22-34(38,57(45,46)47)
    58(48,49)50/h1-20,35-38H,
    21-22H2,(H2,39,40,41)(H2,
    42,43,44)(H2,45,46,47)(H2
    ,48,49,50);
    UKSQFLAKPJZXNT-UHFFFAOYSA-N    		 O=S(=O)(Nc2cc(c1cccc(c1)CC(O)(P(=O)(O)O)
    P(=O)(O)O)ccc2)c3cccc(c3)S(=O)(=O)Nc5cc(
    c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O)ccc5
    ; c1cc(cc(c1)c2cccc(c2)NS(=O)(=O)c3cccc(
    c3)S(=O)(=O)Nc4cccc(c4)c5cccc(c5)CC(O)(P
    (=O)(O)O)P(=O)(O)O)CC(O)(P(=O)(O)O)P(=O)
    (O)O; OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c
    3cccc(c3)[S](=O)(=O)Nc4cccc(c4)c5cccc(CC
    (O)([P](O)(O)=O)[P](O)(O)=O)c5)c2)([P](O
    )(O)=O)[P](O)(O)=O    		 [1-oxidanyl-2-[3-[3-[[3-[[3-[3-(2-oxidanyl-2,2-diphosphono-ethyl)phenyl]phenyl]sulfamoyl]phenyl]sulfonylamino]phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid
    22902 H79 4 C20 H15 Fe N4 O2 InChI=1S/C15H19N4O2.C5H5.
    Fe/c1-10-14(20)15(21)13(1
    6-10)12-9-19(18-17-12)8-4
    -7-11-5-2-3-6-11;1-2-4-5-
    3-1;/h2-7,9-10,13-16,20-2
    1H,8H2,1H3;1-5H;/b7-4+;;/
    t10-,13-,14+,15-;;/m0../s
    1;
    FQODPMWJAJVXMD-YCHRPOLYSA-N    		 C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)C/
    C=C/C34[C]5[Fe]3678912([C]5[C]6[C]74)[C]
    3[C]8[C]9[C]1[C]23)O)O; CC1C(C(C(N1)c2cn
    (nn2)CC=CC34[C]5[Fe]3678912([C]5[C]6[C]7
    4)[C]3[C]8[C]9[C]1[C]23)O)O; C[C@@H]1N[C
    @H]([C@H](O)[C@@H]1O)c2cn(C\C=C\C3([Fe])
    CCCC3)nn2.C4CCCC4; C[CH]1N[CH]([CH](O)[C
    H]1O)c2cn(CC=CC3([Fe])CCCC3)nn2.C4CCCC4    		 [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron
    22903 H7A 2 C16 H16 F N O6 S InChI=1S/C16H16FNO6S/c1-8
    -14(16(19)20)15(9(2)24-8)
    25(21,22)18-12-5-6-23-13-
    4-3-10(17)7-11(12)13/h3-4
    ,7,12,18H,5-6H2,1-2H3,(H,
    19,20)/t12-/m1/s1;
    YXLDXDUEWBKCKU-GFCCVEGCSA-N    		 Cc1oc(C)c(c1C(O)=O)[S](=O)(=O)N[CH]2CCOc
    3ccc(F)cc23; Cc1c(c(c(o1)C)S(=O)(=O)N[C@
    @H]2CCOc3c2cc(cc3)F)C(=O)O; Cc1c(c(c(o1)
    C)S(=O)(=O)NC2CCOc3c2cc(cc3)F)C(=O)O; Cc
    1oc(C)c(c1C(O)=O)[S](=O)(=O)N[C@@H]2CCOc
    3ccc(F)cc23; C2CC(c1c(ccc(c1)F)O2)NS(c3c
    (c(C)oc3C)C(O)=O)(=O)=O    		 4-{[(4R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-4-yl]sulfamoyl}-2,5-dimethylfuran-3-carboxylic acid
    22904 H7B 3 C27 H31 Cl N6 O2 InChI=1S/C27H31ClN6O2/c1-
    17-30-31-27-23(16-25(35)3
    3-13-11-20(12-14-33)32(2)
    3)29-26(18-5-7-19(28)8-6-
    18)22-15-21(36-4)9-10-24(
    22)34(17)27/h5-10,15,20,2
    3H,11-14,16H2,1-4H3/t23-/
    m0/s1;
    TWEGKGBKRSDRFW-QHCPKHFHSA-N    		 COc1ccc2n3c(C)nnc3[CH](CC(=O)N4CCC(CC4)N
    (C)C)N=C(c5ccc(Cl)cc5)c2c1; Cc1nnc2n1-c3
    ccc(cc3C(=N[C@H]2CC(=O)N4CCC(CC4)N(C)C)c
    5ccc(cc5)Cl)OC; Cc1nnc2n1-c3ccc(cc3C(=NC
    2CC(=O)N4CCC(CC4)N(C)C)c5ccc(cc5)Cl)OC;
    COc1ccc2n3c(C)nnc3[C@H](CC(=O)N4CCC(CC4)
    N(C)C)N=C(c5ccc(Cl)cc5)c2c1    		 2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
    22905 H7C 1 C20 H22 N2 O2 S InChI=1S/C20H22N2O2S/c1-2
    3-13-3-5-18-16(11-13)20(2
    5-15-7-9-21-10-8-15)17-12
    -14(24-2)4-6-19(17)22-18/
    h3-6,11-12,15,21H,7-10H2,
    1-2H3;
    ZXEZPSYSBIFZGE-UHFFFAOYSA-N    		 COc1ccc2c(c1)c(c3cc(ccc3n2)OC)SC4CCNCC4;
    COc1ccc2nc3ccc(OC)cc3c(SC4CCNCC4)c2c1    		 2,7-dimethoxy-9-piperidin-4-ylsulfanyl-acridine
    22906 H7D 2 C13 H24 N2 O4 S InChI=1S/C13H24N2O4S/c16-
    13(17)11-7-3-1-2-4-8-12(1
    1)14-20(18,19)15-9-5-6-10
    -15/h11-12,14H,1-10H2,(H,
    16,17)/t11-,12+/m1/s1;
    SEHSQFUMMWGJHC-NEPJUHHUSA-N    		 N(C1C(C(O)=O)CCCCCC1)S(N2CCCC2)(=O)=O; O
    C(=O)[C@@H]1CCCCCC[C@@H]1N[S](=O)(=O)N2C
    CCC2; C1CCCC(C(CC1)C(=O)O)NS(=O)(=O)N2CC
    CC2; C1CCC[C@@H]([C@@H](CC1)C(=O)O)NS(=O
    )(=O)N2CCCC2; OC(=O)[CH]1CCCCCC[CH]1N[S]
    (=O)(=O)N2CCCC2    		 (1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid
    22907 H7E 2 C34 H39 Cl N7 O2 InChI=1S/C34H38ClN7O2/c1-
    22-38-39-34-30(21-32(43)3
    6-25-10-12-26(13-11-25)40
    -18-16-27(17-19-40)42(2,3
    )4)37-33(23-6-8-24(35)9-7
    -23)29-20-28(44-5)14-15-3
    1(29)41(22)34/h6-15,20,27
    ,30H,16-19,21H2,1-5H3/p+1
    /t30-/m0/s1;
    WDWNSWKCDGLBCQ-PMERELPUSA-O    		 COc1ccc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(cc4
    )N5CCC(CC5)[N+](C)(C)C)N=C(c6ccc(Cl)cc6)
    c2c1; Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)Nc4
    ccc(cc4)N5CCC(CC5)[N+](C)(C)C)c6ccc(cc6)
    Cl)OC; Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=
    O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)c6ccc
    (cc6)Cl)OC; COc1ccc2n3c(C)nnc3[CH](CC(=O
    )Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)N=C(c6
    ccc(Cl)cc6)c2c1    		 [1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium
    22908 H7F 1 C22 H26 N2 O3 S InChI=1S/C22H26N2O3S/c1-2
    6-16-3-4-20-18(10-16)22(2
    8-13-14-5-7-23-8-6-14)19-
    11-17(27-2)9-15(12-25)21(
    19)24-20/h3-4,9-11,14,23,
    25H,5-8,12-13H2,1-2H3;
    BLHUWQJQGSBTQW-UHFFFAOYSA-N    		 COc1ccc2nc3c(CO)cc(OC)cc3c(SCC4CCNCC4)c2
    c1; COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SC
    C4CCNCC4    		 [2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridin-4-yl]methanol
    22909 H7G 2 C14 H12 Cl N O5 S InChI=1S/C14H12ClNO5S/c15
    -11-5-2-6-12(14(11)19)22(
    20,21)16-10-4-1-3-9(7-10)
    8-13(17)18/h1-7,16,19H,8H
    2,(H,17,18);
    KIHNFFHPSDCHNU-UHFFFAOYSA-N    		 c1cc(cc(c1)NS(=O)(=O)c2cccc(c2O)Cl)CC(=O
    )O; c1c(c(O)c(cc1)Cl)S(Nc2cc(CC(=O)O)ccc
    2)(=O)=O; OC(=O)Cc1cccc(N[S](=O)(=O)c2cc
    cc(Cl)c2O)c1    		 (3-{[(3-chloro-2-hydroxyphenyl)sulfonyl]amino}phenyl)acetic acid
    22910 H7I 0 C12 H21 N3 O4 InChI=1S/C12H21N3O4/c1-14
    -9(4-5-11(17)18)12(19)15-
    6-2-3-8(15)7-10(13)16/h8-
    9,14H,2-7H2,1H3,(H2,13,16
    )(H,17,18)/t8-,9-/m0/s1;
    IJESADAJOPKBFE-IUCAKERBSA-N    		 CNC(CCC(=O)O)C(=O)N1CCCC1CC(=O)N; CN[C@@
    H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(=O)N; CN[
    C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1CC(N)=O;
    CN[CH](CCC(O)=O)C(=O)N1CCC[CH]1CC(N)=O    		 (4~{S})-5-[(2~{S})-2-(2-azanyl-2-oxidanylidene-ethyl)pyrrolidin-1-yl]-4-(methylamino)-5-oxidanylidene-pentanoic acid
    22911 H7J
    DB07878
    ZINC000016052155    		 5 C21 H28 N4 O2 InChI=1S/C21H28N4O2/c1-6-
    7-13-18(16(4)26)25-14-19(
    23-24-25)21(5,15(2)3)22-2
    0(27)17-11-9-8-10-12-17/h
    6-12,14-15,18H,13H2,1-5H3
    ,(H,22,27)/b7-6+/t18-,21+
    /m1/s1;
    OEHUTYXPQSSKAK-RVLLMHTFSA-N    		 C\C=C\CC(C(=O)C)n1cc(nn1)[C@](C)(C(C)C)N
    C(=O)c2ccccc2; CC=CC[CH](n1cc(nn1)[C](C)
    (NC(=O)c2ccccc2)C(C)C)C(C)=O; CC=CCC(C(=
    O)C)n1cc(nn1)C(C)(C(C)C)NC(=O)c2ccccc2;
    C/C=C/C[C@@H](n1cc(nn1)[C@@](C)(NC(=O)c2
    ccccc2)C(C)C)C(C)=O; O=C(C(n1nnc(c1)C(NC
    (=O)c2ccccc2)(C)C(C)C)C/C=C/C)C    		 N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
    22912 H7K
    ZINC000101805985    		 1 C23 H25 N3 O4 InChI=1S/C23H25N3O4/c1-29
    -23(28)20-9-8-19(30-20)22
    -18-11-14-10-13(2-7-17(14
    )21(18)25-26-22)12-24-15-
    3-5-16(27)6-4-15/h2,7-10,
    15-16,24,27H,3-6,11-12H2,
    1H3,(H,25,26)/t15-,16+;
    MCIHIBVPUQANQG-IYBDPMFKSA-N    		 COC(=O)c1oc(cc1)c2[nH]nc3c2Cc4cc(CN[CH]5
    CC[CH](O)CC5)ccc34; COC(=O)c1ccc(o1)c2c3
    c(n[nH]2)-c4ccc(cc4C3)CNC5CCC(CC5)O; O=C
    (OC)c5oc(c1c3c(nn1)c2ccc(cc2C3)CNC4CCC(O
    )CC4)cc5; COC(=O)c1oc(cc1)c2[nH]nc3c2Cc4
    cc(CN[C@@H]5CC[C@H](O)CC5)ccc34    		 methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate
    22913 H7L 1 C20 H22 N2 O3 S InChI=1S/C20H22N2O3S/c1-2
    4-14-3-4-18-16(6-14)20(26
    -11-12-8-21-9-12)17-7-15(
    25-2)5-13(10-23)19(17)22-
    18/h3-7,12,21,23H,8-11H2,
    1-2H3;
    LQGSUZHCPSEDRI-UHFFFAOYSA-N    		 COc1ccc2nc3c(CO)cc(OC)cc3c(SCC4CNC4)c2c1
    ; COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SCC4
    CNC4    		 [9-(azetidin-3-ylmethylsulfanyl)-2,7-dimethoxy-acridin-4-yl]methanol
    22914 H7M 2 C15 H13 Cl N4 O3 S2 InChI=1S/C15H13ClN4O3S2/c
    1-20-9-17-18-15(20)24-12-
    7-3-2-6-11(12)19-25(22,23
    )13-8-4-5-10(16)14(13)21/
    h2-9,19,21H,1H3;
    DNTLDOPFKLUBET-UHFFFAOYSA-N    		 Cn1cnnc1Sc2ccccc2NS(=O)(=O)c3cccc(c3O)Cl
    ; c2cc(c(NS(c1c(c(ccc1)Cl)O)(=O)=O)cc2)S
    c3n(C)cnn3; Cn1cnnc1Sc2ccccc2N[S](=O)(=O
    )c3cccc(Cl)c3O    		 3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide
    22915 H7N 6 C10 H23 O3 P InChI=1S/C10H23O3P/c1-3-5
    -7-8-10-14(11,12)13-9-6-4
    -2/h3-10H2,1-2H3,(H,11,12
    );
    ALZDUSNEVXETKK-UHFFFAOYSA-N    		 CCCCCC[P@@](=O)(O)OCCCC; CCCCCCP(=O)(O)O
    CCCC; CCCCCC[P](O)(=O)OCCCC    		 butoxy(hexyl)phosphinic acid
    22916 H7O 1 C27 H28 N2 O2 S InChI=1S/C27H28N2O2S/c1-3
    0-21-7-9-25-23(15-21)27(3
    2-18-20-11-13-28-14-12-20
    )24-16-22(8-10-26(24)29-2
    5)31-17-19-5-3-2-4-6-19/h
    2-10,15-16,20,28H,11-14,1
    7-18H2,1H3;
    IRMHIUWIWIYJIY-UHFFFAOYSA-N    		 COc1ccc2nc3ccc(OCc4ccccc4)cc3c(SCC5CCNCC
    5)c2c1; COc1ccc2c(c1)c(c3cc(ccc3n2)OCc4c
    cccc4)SCC5CCNCC5    		 2-methoxy-7-phenylmethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
    22917 H7P
    CHEMBL4161733
    DB14986    		 4 C24 H24 Cl F N2 O InChI=1S/C24H24ClFN2O/c1-
    15(24(29)28-20-9-6-18(25)
    7-10-20)16-2-4-17(5-3-16)
    21-12-13-27-23-11-8-19(26
    )14-22(21)23/h6-17H,2-5H2
    ,1H3,(H,28,29)/t15-,16-,1
    7+/m1/s1;
    KRTIYQIPSAGSBP-ZACQAIPSSA-N    		 C[C@H]([C@H]1CC[C@H](CC1)c2ccnc3ccc(F)cc
    23)C(=O)Nc4ccc(Cl)cc4; C3(c2c1c(ccc(c1)F
    )ncc2)CCC(CC3)C(C(Nc4ccc(cc4)Cl)=O)C; C[
    CH]([CH]1CC[CH](CC1)c2ccnc3ccc(F)cc23)C(
    =O)Nc4ccc(Cl)cc4; CC(C1CCC(CC1)c2ccnc3c2
    cc(cc3)F)C(=O)Nc4ccc(cc4)Cl; C[C@H](C1CC
    C(CC1)c2ccnc3c2cc(cc3)F)C(=O)Nc4ccc(cc4)
    Cl    		 (2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
    22918 H7Q
    CHEMBL4476309    		 1 C27 H33 N3 O2 InChI=1S/C27H33N3O2/c28-2
    6-27(10-3-4-11-27)22-14-2
    4(32-18-19-8-9-19)25(15-2
    3(22)29-26)31-13-5-12-30-
    16-20-6-1-2-7-21(20)17-30
    /h1-2,6-7,14-15,19H,3-5,8
    -13,16-18H2,(H2,28,29);
    BHUFHRHQTFNIPQ-UHFFFAOYSA-N    		 c1ccc2c(c1)CN(C2)CCCOc3cc4c(cc3OCC5CC5)C
    6(CCCC6)C(=N4)N; NC1=Nc2cc(OCCCN3Cc4cccc
    c4C3)c(OCC5CC5)cc2C16CCCC6    		 5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine
    22919 H7R 1 C18 H21 N3 O S3 InChI=1S/C18H21N3OS3/c1-2
    2-12-3-4-14-13(9-12)16(24
    -10-11-5-7-19-8-6-11)15-1
    7(20-14)25-18(21-15)23-2/
    h3-4,9,11,19H,5-8,10H2,1-
    2H3;
    KISGNIWYHBITOB-UHFFFAOYSA-N    		 COc1ccc2nc3sc(SC)nc3c(SCC4CCNCC4)c2c1; C
    Oc1ccc2c(c1)c(c3c(n2)sc(n3)SC)SCC4CCNCC4    		 7-methoxy-2-methylsulfanyl-9-(piperidin-4-ylmethylsulfanyl)-[1,3]thiazolo[5,4-b]quinoline
    22920 H7S
    CHEMBL4090501
    ZINC000100427992    		 20 C12 H9 F N2 O2 InChI=1S/C12H9FN2O2/c13-6
    -1-2-10-7(3-6)9(5-14-10)8
    -4-11(16)15-12(8)17/h1-3,
    5,8,14H,4H2,(H,15,16,17)/
    t8-/m0/s1;
    MXKLDYKORJEOPR-QMMMGPOBSA-N    		 c1cc2c(cc1F)c(c[nH]2)[C@@H]3CC(=O)NC3=O;
    c1cc2c(cc1F)c(c[nH]2)C3CC(=O)NC3=O; Fc1
    ccc2[nH]cc([C@@H]3CC(=O)NC3=O)c2c1; C1(C
    (NC(=O)C1)=O)c2cnc3c2cc(cc3)F; Fc1ccc2[n
    H]cc([CH]3CC(=O)NC3=O)c2c1    		 (3S)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione
    22921 H7T
    CHEMBL4451634    		 3 C42 H58 N8 O4 InChI=1S/C42H58N8O4/c1-42
    (2)36-23-38(54-29-31-6-7-
    31)39(24-37(36)44-41(42)4
    3)53-20-5-16-48-25-32-8-9
    -35(22-33(32)26-48)52-21-
    13-34-27-50(46-45-34)28-4
    0(51)49-18-11-30(12-19-49
    )10-17-47-14-3-4-15-47/h8
    -9,22-24,27,30-31H,3-7,10
    -21,25-26,28-29H2,1-2H3,(
    H2,43,44);
    XPEJZXWPKDAYFX-UHFFFAOYSA-N    		 CC1(c2cc(c(cc2N=C1N)OCCCN3Cc4ccc(cc4C3)O
    CCc5cn(nn5)CC(=O)N6CCC(CC6)CCN7CCCC7)OCC
    8CC8)C; CC1(C)C(=Nc2cc(OCCCN3Cc4ccc(OCCc
    5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)
    c(OCC8CC8)cc12)N    		 2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
    22922 H7U 1 C23 H28 N2 O2 S InChI=1S/C23H28N2O2S/c1-1
    5(2)27-18-5-7-22-20(13-18
    )23(28-14-16-8-10-24-11-9
    -16)19-12-17(26-3)4-6-21(
    19)25-22/h4-7,12-13,15-16
    ,24H,8-11,14H2,1-3H3;
    WSFKEKRERBERDM-UHFFFAOYSA-N    		 CC(C)Oc1ccc2c(c1)c(c3cc(ccc3n2)OC)SCC4CC
    NCC4; COc1ccc2nc3ccc(OC(C)C)cc3c(SCC4CCN
    CC4)c2c1    		 2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine
    22923 H7V
    ZINC000000403058    		 0 C10 H19 N O2 InChI=1S/C10H19NO2/c1-11-
    9(10(12)13)7-8-5-3-2-4-6-
    8/h8-9,11H,2-7H2,1H3,(H,1
    2,13)/t9-/m0/s1;
    GBMDYACPQYNUGA-VIFPVBQESA-N    		 CN[C@@H](CC1CCCCC1)C(O)=O; N(C(C(O)=O)CC
    1CCCCC1)C; CN[C@@H](CC1CCCCC1)C(=O)O; CN
    C(CC1CCCCC1)C(=O)O; CN[CH](CC1CCCCC1)C(O
    )=O    		 3-cyclohexyl-N-methyl-L-alanine
    22924 H7W
    CHEMBL3701697
    ZINC000117372460    		 1 C21 H29 N3 O2 InChI=1S/C21H29N3O2/c1-14
    -17-8-5-9-18(20(22)25)19(
    17)21(26)24(14)16-10-12-2
    3(13-11-16)15-6-3-2-4-7-1
    5/h5,8-9,14-16H,2-4,6-7,1
    0-13H2,1H3,(H2,22,25)/t14
    -/m0/s1;
    OYGLTKXMFGWXJT-AWEZNQCLSA-N    		 C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc
    4C(N)=O; C[C@@H]1N(C2CCN(CC2)C3CCCCC3)C(
    =O)c4c1cccc4C(N)=O; CC1c2cccc(c2C(=O)N1C
    3CCN(CC3)C4CCCCC4)C(=O)N; C[C@H]1c2cccc(
    c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N    		 (1~{S})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
    22925 H7X 1 C22 H24 N2 O4 S InChI=1S/C22H24N2O4S/c1-2
    7-14-3-4-19-16(9-14)21(29
    -12-13-5-7-23-8-6-13)17-1
    0-15(28-2)11-18(22(25)26)
    20(17)24-19/h3-4,9-11,13,
    23H,5-8,12H2,1-2H3,(H,25,
    26);
    MQAACDZZXHHSOP-UHFFFAOYSA-N    		 COc1ccc2c(c1)c(c3cc(cc(c3n2)C(=O)O)OC)SC
    C4CCNCC4; COc1ccc2nc3c(cc(OC)cc3c(SCC4CC
    NCC4)c2c1)C(O)=O    		 2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine-4-carboxylic acid
    22926 H7Y
    CHEMBL193598
    ZINC000000391122    		 8 C10 H12 O2 InChI=1S/C10H12O2/c1-3-4-
    8-5-6-9(11)10(7-8)12-2/h3
    -7,11H,1-2H3/b4-3+;
    BJIOGJUNALELMI-ONEGZZNKSA-N    		 C/C=C/c1ccc(c(c1)OC)O; COc1cc(C=CC)ccc1O
    ; CC=Cc1ccc(c(c1)OC)O; COc1cc(/C=C/C)ccc
    1O    		 ISOEUGENOL
    22927 H7Z
    CHEMBL3701698
    ZINC000117366909    		 1 C21 H29 N3 O2 InChI=1S/C21H29N3O2/c1-14
    -17-8-5-9-18(20(22)25)19(
    17)21(26)24(14)16-10-12-2
    3(13-11-16)15-6-3-2-4-7-1
    5/h5,8-9,14-16H,2-4,6-7,1
    0-13H2,1H3,(H2,22,25)/t14
    -/m1/s1;
    OYGLTKXMFGWXJT-CQSZACIVSA-N    		 C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc
    4C(N)=O; C[C@H]1N(C2CCN(CC2)C3CCCCC3)C(=
    O)c4c1cccc4C(N)=O; CC1c2cccc(c2C(=O)N1C3
    CCN(CC3)C4CCCCC4)C(=O)N; C[C@@H]1c2cccc(
    c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N    		 (1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
    22928 H80
    CHEMBL5286716    		 1 C21 H24 N2 O3 S InChI=1S/C21H24N2O3S/c1-2
    5-15-3-4-19-17(8-15)21(27
    -12-13-5-6-22-10-13)18-9-
    16(26-2)7-14(11-24)20(18)
    23-19/h3-4,7-9,13,22,24H,
    5-6,10-12H2,1-2H3/t13-/m0
    /s1;
    PBGPFWACZLCJFH-ZDUSSCGKSA-N    		 COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]4CCNC4
    )c2c1; COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]
    4CCNC4)c2c1; COc1ccc2c(c1)c(c3cc(cc(c3n2
    )CO)OC)SC[C@H]4CCNC4; COc1ccc2c(c1)c(c3c
    c(cc(c3n2)CO)OC)SCC4CCNC4    		 [2,7-dimethoxy-9-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
    22929 H82 1 C28 H29 F3 N5 O4 InChI=1S/C28H28F3N5O4/c1-
    36-12-10-18(11-13-36)33-2
    5(38)17-6-8-20(23(14-17)3
    9-2)34-27-32-15-19(28(29,
    30)31)26(35-27)40-22-5-3-
    4-16-7-9-21(37)24(16)22/h
    3-6,8,14-15,18H,7,9-13H2,
    1-2H3,(H,33,38)(H,32,34,3
    5)/p+1;
    QUSSZSMDFABHLI-UHFFFAOYSA-O    		 C[NH+]1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3nc
    c(c(n3)Oc4cccc5c4C(=O)CC5)C(F)(F)F; COc1
    cc(ccc1Nc2ncc(c(Oc3cccc4CCC(=O)c34)n2)C(
    F)(F)F)C(=O)NC5CC[NH+](C)CC5    		 3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
    22930 H83
    CHEMBL4116056    		 3 C17 H21 Cl N2 InChI=1S/C17H21ClN2/c18-1
    7-12-14(13-20-11-5-4-10-1
    9)8-9-16(17)15-6-2-1-3-7-
    15/h1-3,6-9,12,20H,4-5,10
    -11,13,19H2;
    HJEYOGWGGOUBGH-UHFFFAOYSA-N    		 NCCCCNCc1ccc(c(Cl)c1)c2ccccc2; c1ccc(cc1
    )c2ccc(cc2Cl)CNCCCCN    		 ~{N}'-[(3-chloranyl-4-phenyl-phenyl)methyl]butane-1,4-diamine
    22931 H84 1 C11 H16 Br2 N5 O11 P3 InChI=1S/C11H16Br2N5O11P3
    /c12-11(13,30(20,21)22)31
    (23,24)29-32(25,26)27-2-6
    -5(19)1-7(28-6)18-4-17-8-
    9(14)15-3-16-10(8)18/h3-7
    ,19H,1-2H2,(H,23,24)(H,25
    ,26)(H2,14,15,16)(H2,20,2
    1,22)/t5-,6+,7+/m0/s1;
    QNLUNEAMUQCVKG-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3
    )COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)O
    )N; c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(
    O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)O)N; n1c(c
    2c(nc1)n(cn2)C3OC(C(C3)O)COP(=O)(O)OP(O)
    (C(P(O)(O)=O)(Br)Br)=O)N; Nc1ncnc2n(cnc1
    2)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(
    =O)C(Br)(Br)[P](O)(O)=O)O3; Nc1ncnc2n(cn
    c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[
    P](O)(=O)C(Br)(Br)[P](O)(O)=O)O3    		 2'-deoxy-5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine;
    beta, gamma dATP analogue
    22932 H86
    ZINC000016052648    		 2 C23 H34 F2 N O7 P2 InChI=1S/C23H33F2NO7P2/c1
    -2-3-4-5-6-7-8-9-10-33-22
    -13-19(18-11-20(24)14-21(
    25)12-18)15-26(16-22)17-2
    3(34(27,28)29)35(30,31)32
    /h11-16,23H,2-10,17H2,1H3
    ,(H3-,27,28,29,30,31,32)/
    p+1;
    JONDYIHZOFRLBH-UHFFFAOYSA-O    		 CCCCCCCCCCOc1cc(c[n+](CC([P](O)(O)=O)[P]
    (O)(O)=O)c1)c2cc(F)cc(F)c2; O=P(O)(O)C(P
    (=O)(O)O)C[n+]1cc(cc(OCCCCCCCCCC)c1)c2cc
    (F)cc(F)c2; CCCCCCCCCCOc1cc(c[n+](c1)CC(
    P(=O)(O)O)P(=O)(O)O)c2cc(cc(c2)F)F    		 3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium
    22933 H88 2 C29 H26 N4 O5 S InChI=1S/C29H26N4O5S/c1-1
    8-3-10-23(16-25(18)31-27(
    35)13-14-34)33-28(36)12-7
    -21-17-30-26-15-20(6-11-2
    4(26)29(21)33)19-4-8-22(9
    -5-19)32-39(2,37)38/h3-12
    ,15-17,32,34H,13-14H2,1-2
    H3,(H,31,35);
    PBOKXQRUWSFTHG-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)CCO)N2c3c4ccc(cc4ncc3C=C
    C2=O)c5ccc(cc5)NS(=O)(=O)C; Cc1ccc(cc1NC
    (=O)CCO)N2C(=O)C=Cc3cnc4cc(ccc4c23)c5ccc
    (N[S](C)(=O)=O)cc5    		 ~{N}-[2-methyl-5-[8-[4-(methylsulfonylamino)phenyl]-2-oxidanylidene-benzo[h][1,6]naphthyridin-1-yl]phenyl]-3-oxidanyl-propanamide
    22934 H89
    CHEMBL2324555
    ZINC000095584565    		 2 C26 H20 N4 O3 InChI=1S/C26H20N4O3/c31-2
    6(32)22-14-24(20-6-8-21(9
    -7-20)33-17-19-4-2-1-3-5-
    19)29-25-23(22)15-28-30(2
    5)16-18-10-12-27-13-11-18
    /h1-15H,16-17H2,(H,31,32);
    LEKPQTJLNDALBT-UHFFFAOYSA-N    		 c1ccc(cc1)COc2ccc(cc2)c3cc(c4cnn(c4n3)Cc
    5ccncc5)C(=O)O; OC(=O)c1cc(nc2n(Cc3ccncc
    3)ncc12)c4ccc(OCc5ccccc5)cc4; O=C(O)c1cc
    (nc2c1cnn2Cc3ccncc3)c5ccc(OCc4ccccc4)cc5    		 6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    22935 H8A 1 C18 H15 N5 O2 InChI=1S/C18H15N5O2/c1-9-
    8-24-16-14(9)13(25-11-4-2
    -3-10(5-11)7-19)6-12-15(1
    6)17(20)23-18(21)22-12/h2
    -6,9H,8H2,1H3,(H4,20,21,2
    2,23)/t9-/m0/s1;
    XWYWWNRDHWMQAL-VIFPVBQESA-N    		 c2(Oc1cccc(c1)C#N)c4c(c3c(c2)nc(nc3N)N)O
    CC4C; CC1COc2c1c(cc3c2c(nc(n3)N)N)Oc4ccc
    c(c4)C#N; C[C@H]1COc2c1c(cc3c2c(nc(n3)N)
    N)Oc4cccc(c4)C#N; C[CH]1COc2c1c(Oc3cccc(
    c3)C#N)cc4nc(N)nc(N)c24; C[C@H]1COc2c1c(
    Oc3cccc(c3)C#N)cc4nc(N)nc(N)c24    		 3-{[(3R)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile
    22936 H8B 1 C18 H19 N3 O InChI=1S/C18H19N3O/c1-20-
    11-15-4-2-3-5-17(15)22-12
    -13-6-7-14-8-9-18(19)21-1
    6(14)10-13/h2-10,20H,11-1
    2H2,1H3,(H2,19,21);
    HZAOUJWVXIQVGZ-UHFFFAOYSA-N    		 CNCc1ccccc1OCc2ccc3ccc(nc3c2)N; CNCc1ccc
    cc1OCc2ccc3ccc(N)nc3c2    		 7-[[2-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
    22937 H8C 2 C24 H20 N2 O2 InChI=1S/C24H20N2O2/c1-14
    -22(16(3)28-25-14)19-12-1
    3-21-23-18(19)10-7-11-20(
    23)24(27)26(21)15(2)17-8-
    5-4-6-9-17/h4-13,15H,1-3H
    3/t15-/m1/s1;
    ZZRITBGIUCLKNF-OAHLLOKOSA-N    		 Cc1c(c(on1)C)c2ccc3c4c2cccc4C(=O)N3C(C)c
    5ccccc5; C[CH](N1C(=O)c2cccc3c(ccc1c23)c
    4c(C)onc4C)c5ccccc5; Cc1c(c(on1)C)c2ccc3
    c4c2cccc4C(=O)N3[C@H](C)c5ccccc5; C[C@@H
    ](N1C(=O)c2cccc3c(ccc1c23)c4c(C)onc4C)c5
    ccccc5    		 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R)-1-phenylethyl]benzo[cd]indol-2-one
    22938 H8D
    CHEMBL1201356
    DB00353
    ZINC000095619105    		 2 C20 H25 N3 O2 InChI=1S/C20H25N3O2/c1-3-
    14(11-24)22-20(25)13-7-16
    -15-5-4-6-17-19(15)12(9-2
    1-17)8-18(16)23(2)10-13/h
    4-7,9,13-14,18,21,24H,3,8
    ,10-11H2,1-2H3,(H,22,25)/
    t13-,14+,18-/m1/s1;
    UNBRKDKAWYKMIV-QWQRMKEZSA-N    		 CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3c[n
    H]c4c3c(ccc4)C2=C1)C; CC[CH](CO)NC(=O)[C
    H]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34; C
    CC(CO)NC(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2
    =C1)C; c3ccc2C=1C(N(C)CC(C(NC(CO)CC)=O)C
    =1)Cc4c2c3nc4; CC[C@@H](CO)NC(=O)[C@H]1C
    N(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34    		 (8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide;
    methylergonovine
    22939 H8E 2 C34 H42 N6 O6 InChI=1S/C34H42N6O6/c1-40
    (27-17-9-4-10-18-27)39-30
    (41)21-20-29(38-34(45)46-
    24-26-15-7-3-8-16-26)32(4
    3)37-28(19-11-12-22-35)31
    (42)33(44)36-23-25-13-5-2
    -6-14-25/h2-10,13-18,28-2
    9H,11-12,19-24,35H2,1H3,(
    H,36,44)(H,37,43)(H,38,45
    )(H,39,41)/t28-,29-/m0/s1;
    XDVSKHGOOXWVDB-VMPREFPWSA-N    		 CN(NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)N
    [C@@H](CCCCN)C(=O)C(=O)NCc2ccccc2)c3cccc
    c3; CN(c1ccccc1)NC(=O)CC[C@@H](C(=O)N[C@
    @H](CCCCN)C(=O)C(=O)NCc2ccccc2)NC(=O)OCc
    3ccccc3; CN(c1ccccc1)NC(=O)CCC(C(=O)NC(C
    CCCN)C(=O)C(=O)NCc2ccccc2)NC(=O)OCc3cccc
    c3; CN(NC(=O)CC[CH](NC(=O)OCc1ccccc1)C(=
    O)N[CH](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccc
    cc3    		 benzyl-N-[(2S)-1-[[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]amino]-5-(2-methyl-2-phenylhydrazinyl)-1,5-dioxopentan-2-yl]carbamate
    22940 H8F
    CHEMBL1191888
    ZINC000029221235    		 2 C15 H25 N O InChI=1S/C15H25NO/c1-14(2
    ,3)10-7-12(15(4,5)6)11(9-
    16)13(17)8-10/h7-8,17H,9,
    16H2,1-6H3;
    ZUSLEOOZAITYGH-UHFFFAOYSA-N    		 CC(C)(C)c1cc(c(c(c1)O)CN)C(C)(C)C; CC(C)
    (C)c1cc(O)c(CN)c(c1)C(C)(C)C    		 2-(aminomethyl)-3,5-ditert-butyl-phenol
    22941 H8G
    CHEMBL157138
    DB00589
    ZINC000003831001    		 3 C20 H26 N4 O InChI=1S/C20H26N4O/c1-4-2
    4(5-2)20(25)22-14-10-16-1
    5-7-6-8-17-19(15)13(11-21
    -17)9-18(16)23(3)12-14/h6
    -8,10-11,14,18,21H,4-5,9,
    12H2,1-3H3,(H,22,25)/t14-
    ,18+/m0/s1;
    BKRGVLQUQGGVSM-KBXCAEBGSA-N    		 CCN(CC)C(=O)NC1CN(C2Cc3c[nH]c4c3c(ccc4)C
    2=C1)C; CCN(CC)C(=O)N[C@@H]1CN([C@@H]2Cc
    3c[nH]c4c3c(ccc4)C2=C1)C; CCN(CC)C(=O)NC
    3C=C2c4cccc1c4c(cn1)CC2N(C)C3; CCN(CC)C(
    =O)N[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)
    c34; CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3
    c[nH]c4cccc(C2=C1)c34    		 N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea;
    lisuride
    22942 H8H
    CHEMBL217092
    DB11805
    ZINC000024811973    		 8 C27 H32 Cl N5 O5 InChI=1S/C27H32ClN5O5/c1-
    32-6-8-33(9-7-32)10-13-35
    -19-14-21-24(23(15-19)38-
    18-4-11-34-12-5-18)27(30-
    16-29-21)31-25-20(28)2-3-
    22-26(25)37-17-36-22/h2-3
    ,14-16,18H,4-13,17H2,1H3,
    (H,29,30,31);
    OUKYUETWWIPKQR-UHFFFAOYSA-N    		 CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc
    6OCOc56)ncnc4c2)CC1; Clc2ccc1OCOc1c2Nc6n
    cnc5c6c(OC3CCOCC3)cc(OCCN4CCN(C)CC4)c5;
    CN1CCN(CC1)CCOc2cc3c(c(c2)OC4CCOCC4)c(nc
    n3)Nc5c(ccc6c5OCO6)Cl    		 N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE;
    SARACATINIB
    22943 H8I
    CHEMBL2181246
    ZINC000095579842    		 1 C21 H16 Cl2 N2 O2 InChI=1S/C21H16Cl2N2O2/c2
    2-15-9-10-17(23)19(13-15)
    27-20-16(7-3-11-24-20)21(
    26)25-12-4-6-14-5-1-2-8-1
    8(14)25/h1-3,5,7-11,13H,4
    ,6,12H2;
    AUSHPRSBIDTALC-UHFFFAOYSA-N    		 c1ccc2c(c1)CCCN2C(=O)c3cccnc3Oc4cc(ccc4C
    l)Cl; Clc1ccc(Cl)c(Oc2ncccc2C(=O)N3CCCc4
    ccccc34)c1    		 [2-(2,5-Dichloro-phenoxy)-pyridin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)-methanone
    22944 H8J
    CHEMBL1065
    ZINC000053151228    		 1 C21 H27 N3 O2 InChI=1S/C21H27N3O2/c1-4-
    15(12-25)22-21(26)14-8-17
    -16-6-5-7-18-20(16)13(10-
    23(18)2)9-19(17)24(3)11-1
    4/h5-8,10,14-15,19,25H,4,
    9,11-12H2,1-3H3,(H,22,26)
    /t14-,15+,19-/m1/s1;
    KPJZHOPZRAFDTN-ZRGWGRIASA-N    		 CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3cn(
    c4c3c(ccc4)C2=C1)C)C; CCC(CO)NC(=O)C1CN(
    C2Cc3cn(c4c3c(ccc4)C2=C1)C)C; CC[CH](CO)
    NC(=O)[CH]1CN(C)[CH]2Cc3cn(C)c4cccc(C2=C
    1)c34; CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@
    H]2Cc3cn(C)c4cccc(C2=C1)c34; CCC(CO)NC(=
    O)C3C=C2c4cccc1c4c(cn1C)CC2N(C)C3    		 (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide;
    methysergide
    22945 H8K 1 C21 H23 N3 O2 InChI=1S/C21H23N3O2/c25-1
    7-4-2-16(3-5-17)22-11-13-
    1-6-18-15(9-13)10-19-20(2
    3-24-21(18)19)14-7-8-26-1
    2-14/h1,6-9,12,16-17,22,2
    5H,2-5,10-11H2,(H,23,24)/
    t16-,17-;
    MQYHCTJCBXXBCX-QAQDUYKDSA-N    		 n3c2c1ccc(cc1Cc2c(n3)c4ccoc4)CNC5CCC(O)C
    C5; c1cc-2c(cc1CNC3CCC(CC3)O)Cc4c2n[nH]c
    4c5ccoc5; O[C@H]1CC[C@@H](CC1)NCc2ccc3c(
    Cc4c([nH]nc34)c5cocc5)c2; O[CH]1CC[CH](C
    C1)NCc2ccc3c(Cc4c([nH]nc34)c5cocc5)c2    		 trans-4-({[3-(furan-3-yl)-2,4-dihydroindeno[1,2-c]pyrazol-6-yl]methyl}amino)cyclohexanol
    22946 H8L 8 C20 H24 N2 O5 InChI=1S/C20H24N2O5/c1-11
    (2)10-27-20(24)17-13(4)21
    -12(3)16(19(23)26-5)18(17
    )14-8-6-7-9-15(14)22-25/h
    6-9,11,22,25H,10H2,1-5H3;
    NBZLNKDNEUDWLT-UHFFFAOYSA-N    		 Cc1c(c(c(c(n1)C)C(=O)OCC(C)C)c2ccccc2NO)
    C(=O)OC; COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)
    C)c1c2ccccc2NO    		 O3-methyl O5-(2-methylpropyl) 2,6-dimethyl-4-[2-(oxidanylamino)phenyl]pyridine-3,5-dicarboxylate
    22947 H8M
    ZINC000013756931    		 1 C21 H23 Cl N2 O2 InChI=1S/C21H23ClN2O2/c1-
    12-4-6-16-15(10-12)14-8-9
    -23-17(20(14)24-16)11-13-
    5-7-18(25-2)21(26-3)19(13
    )22/h4-7,10,17,23-24H,8-9
    ,11H2,1-3H3/t17-/m0/s1;
    NJLHHCITDFZZSE-KRWDZBQOSA-N    		 Cc1ccc2c(c1)c3c([nH]2)C(NCC3)Cc4ccc(c(c4
    Cl)OC)OC; COc1ccc(C[C@@H]2NCCc3c2[nH]c4c
    cc(C)cc34)c(Cl)c1OC; COc4ccc(CC1c2c(CCN1
    )c3cc(C)ccc3n2)c(c4OC)Cl; Cc1ccc2c(c1)c3
    c([nH]2)[C@@H](NCC3)Cc4ccc(c(c4Cl)OC)OC;
    COc1ccc(C[CH]2NCCc3c2[nH]c4ccc(C)cc34)c
    (Cl)c1OC    		 (1S)-1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydro-1H-beta-carboline;
    LY266097
    22948 H8N
    CHEMBL66381
    ZINC000000388759    		 4 C7 H5 N O InChI=1S/C7H5NO/c8-5-6-1-
    3-7(9)4-2-6/h1-4,9H;
    CVNOWLNNPYYEOH-UHFFFAOYSA-N    		 N#Cc1ccc(cc1)O; Oc1ccc(cc1)C#N; c1cc(ccc
    1C#N)O    		 4-hydroxybenzonitrile
    22949 H8O
    CHEMBL411685
    ZINC000003874185    		 1 C17 H16 F6 N2 O InChI=1S/C17H16F6N2O/c18-
    16(19,20)11-5-3-4-9-10(15
    (26)12-6-1-2-7-24-12)8-13
    (17(21,22)23)25-14(9)11/h
    3-5,8,12,15,24,26H,1-2,6-
    7H2/t12-,15-/m0/s1;
    XEEQGYMUWCZPDN-WFASDCNBSA-N    		 c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)C(C3
    CCCCN3)O; O[C@H]([C@@H]1CCCCN1)c2cc(nc3c
    2cccc3C(F)(F)F)C(F)(F)F; O[CH]([CH]1CCCC
    N1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F; c1c
    c2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)[C@@H](
    [C@@H]3CCCCN3)O    		 (S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol
    22950 H8Q 0 C53 H67 N9 O10 S InChI=1S/C53H67N9O10S/c1-
    6-37-50(68)61-23-11-14-38
    (61)51(69)59(5)40(26-32-1
    6-18-36(19-17-32)58(3)4)5
    2(70)62-28-35(30-73-43-29
    -60-24-20-33(43)21-25-60)
    42(64)27-39(62)47(65)57-4
    5(34-12-8-7-9-13-34)53(71
    )72-31(2)44(48(66)55-37)5
    6-49(67)46-41(63)15-10-22
    -54-46/h7-10,12-13,15-19,
    22,31,33,35,37-40,43-45,6
    3H,6,11,14,20-21,23-30H2,
    1-5H3,(H,55,66)(H,56,67)(
    H,57,65)/t31-,35+,37+,38+
    ,39-,40-,43+,44-,45-/m0/s
    1;
    WTHRRGMBUAHGNI-QGNGWGIWSA-N    		 CC[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N([C@H](C
    (=O)N3C[C@@H](C(=O)C[C@H]3C(=O)N[C@H](C(
    =O)O[C@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4
    )O)C)c5ccccc5)CS[C@@H]6CN7CCC6CC7)Cc8ccc
    (cc8)N(C)C)C; CC[CH]1NC(=O)[CH](NC(=O)c2
    ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC(
    =O)[CH](CS[CH]4CN5CCC4CC5)CN3C(=O)[CH](C
    c6ccc(cc6)N(C)C)N(C)C(=O)[CH]7CCCN7C1=O)
    c8ccccc8; CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)
    N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)N
    C(=O)c4c(cccn4)O)C)c5ccccc5)CSC6CN7CCC6C
    C7)Cc8ccc(cc8)N(C)C)C; CC[C@H]1NC(=O)[C@
    @H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@@H]
    (NC(=O)[C@@H]3CC(=O)[C@@H](CS[C@@H]4CN5C
    CC4CC5)CN3C(=O)[C@H](Cc6ccc(cc6)N(C)C)N(
    C)C(=O)[C@H]7CCCN7C1=O)c8ccccc8    		 ~{N}-[(3~{S},6~{R},12~{R},15~{S},16~{S},19~{S},22~{S},25~{S})-25-[[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptakis(oxidanylidene)-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-oxidanyl-pyridine-2-carboxamide;
    quinupristin
    22951 H8R
    CHEMBL4743677    		 1 C20 H31 N O4 InChI=1S/C20H31NO4/c1-4-5
    -6-7-8-9-14-25-17-12-10-1
    6(11-13-17)19(22)21-18(15
    (2)3)20(23)24/h10-13,15,1
    8H,4-9,14H2,1-3H3,(H,21,2
    2)(H,23,24)/t18-/m0/s1;
    JIIPBCFIUGBDHZ-SFHVURJKSA-N    		 CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(
    O)=O; CCCCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C
    (=O)O; CCCCCCCCOc1ccc(cc1)C(=O)N[CH](C(C
    )C)C(O)=O; CCCCCCCCOc1ccc(cc1)C(=O)N[C@@
    H](C(C)C)C(=O)O    		 (2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid
    22952 H8S 2 C28 H42 N4 O3 S InChI=1S/C28H42N4O3S/c1-6
    -25(33)30-22(15-26-31-21-
    13-12-20(17(2)3)14-24(21)
    36-26)28(35)32-23(16-29-2
    7(34)18(4)5)19-10-8-7-9-1
    1-19/h12-14,17-19,22-23H,
    6-11,15-16H2,1-5H3,(H,29,
    34)(H,30,33)(H,32,35)/t22
    -,23+/m0/s1;
    NIZDKPYPZUWWHC-XZOQPEGZSA-N    		 CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=
    O)N[C@H](CNC(=O)C(C)C)C3CCCCC3; CCC(=O)N
    C(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)C
    (C)C)C3CCCCC3; CCC(=O)N[CH](Cc1sc2cc(ccc
    2n1)C(C)C)C(=O)N[CH](CNC(=O)C(C)C)C3CCCC
    C3; CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C
    )C(=O)N[C@H](CNC(=O)C(C)C)C3CCCCC3; C(c1
    ccc3c(c1)sc(CC(NC(=O)CC)C(NC(C2CCCCC2)CN
    C(=O)C(C)C)=O)n3)(C)C    		 N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
    22953 H8T 0 C28 H33 N3 O7 InChI=1S/C28H33N3O7/c1-17
    (2)26-19(4)9-10-24(34)29-
    11-5-7-18(3)13-20(32)14-2
    1(33)15-25-30-22(16-37-25
    )27(35)31-12-6-8-23(31)28
    (36)38-26/h5-10,12-13,16-
    17,19-20,26,32H,11,14-15H
    2,1-4H3,(H,29,34)/b7-5+,1
    0-9+,18-13+/t19-,20-,26-/
    m1/s1;
    CNTGCXRBDCXZRN-FQTGFAPKSA-N    		 C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=
    O)Cc2nc(co2)C(=O)n3cccc3C(=O)O[C@@H]1C(C
    )C)O)/C; CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2
    nc(co2)C(=O)n3cccc3C(=O)OC1C(C)C)O)C; CC
    (C)[CH]1OC(=O)c2cccn2C(=O)c3coc(CC(=O)C[
    CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n3; CC(C
    )[C@H]1OC(=O)c2cccn2C(=O)c3coc(CC(=O)C[C
    @H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1C)n3    		 Virginiamycin M
    22954 H8U
    ZINC000014637263    		 10 C28 H35 N3 O5 InChI=1S/C28H35N3O5/c1-23
    (2)10-12-35-20-17(36-23)8
    -7-16-19(20)29-21(32)27(1
    6)14-26-15-31-11-9-25(5,3
    4)28(31,22(33)30(26)6)13-
    18(26)24(27,3)4/h7-8,10,1
    2,18,34H,9,11,13-15H2,1-6
    H3,(H,29,32)/t18-,25+,26+
    ,27+,28-/m0/s1;
    UVZZDDLIOJPDKX-ITKQZBBDSA-N    		 CN1C(=O)[C]23C[CH]4C(C)(C)[C]5(C[C]14CN2
    CC[C]3(C)O)C(=O)Nc6c7OC=CC(C)(C)Oc7ccc56
    ; CC1(C=COc2c(ccc3c2NC(=O)C34CC56CN7CCC(
    C7(CC5C4(C)C)C(=O)N6C)(C)O)O1)C; C[C@]1(
    CCN2[C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)
    C)c6ccc7c(c6NC5=O)OC=CC(O7)(C)C)N(C3=O)C
    )O; CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C
    [C@]14CN2CC[C@@]3(C)O)C(=O)Nc6c7OC=CC(C)
    (C)Oc7ccc56    		 Paraherquamide A
    22955 H8V 1 C33 H51 N5 O4 S InChI=1S/C33H51N5O4S/c1-5
    -30(39)35-27(20-31-36-26-
    12-11-25(22(2)3)19-29(26)
    43-31)33(41)37-28(24-9-7-
    6-8-10-24)21-34-32(40)23(
    4)13-14-38-15-17-42-18-16
    -38/h11-12,19,22-24,27-28
    H,5-10,13-18,20-21H2,1-4H
    3,(H,34,40)(H,35,39)(H,37
    ,41)/t23-,27+,28-/m1/s1;
    IHTCRVFPLWRGCT-KEKPKEOLSA-N    		 CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)
    N[CH](CNC(=O)[CH](C)CCN3CCOCC3)C4CCCCC4;
    CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(
    =O)N[C@H](CNC(=O)[C@H](C)CCN3CCOCC3)C4CC
    CCC4; CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(
    =O)NC(CNC(=O)C(C)CCN3CCOCC3)C4CCCCC4; CC
    (c3ccc4nc(CC(NC(=O)CC)C(NC(C1CCCCC1)CNC(
    =O)C(CCN2CCOCC2)C)=O)sc4c3)C; CCC(=O)N[C
    @@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](C
    NC(=O)[C@H](C)CCN3CCOCC3)C4CCCCC4    		 (2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide
    22956 H8W 1 C23 H27 N3 O2 InChI=1S/C23H27N3O2/c1-15
    (2)14-26-12-11-18-19(8-9-
    21-20(18)13-24-25-21)23(2
    6)17-6-3-16(4-7-17)5-10-2
    2(27)28/h3-4,6-9,13,15,23
    H,5,10-12,14H2,1-2H3,(H,2
    4,25)(H,27,28)/t23-/m1/s1;
    PXIRDOQOUCTDMZ-HSZRJFAPSA-N    		 CC(C)CN1CCc2c(ccc3c2cn[nH]3)[C@H]1c4ccc(
    cc4)CCC(=O)O; CC(C)CN1CCc2c(ccc3c2cn[nH]
    3)C1c4ccc(cc4)CCC(=O)O; CC(C)CN1CCc2c(cc
    c3[nH]ncc23)[C@H]1c4ccc(CCC(O)=O)cc4; CC
    (C)CN1CCc2c(ccc3[nH]ncc23)[CH]1c4ccc(CCC
    (O)=O)cc4    		 3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid
    22957 H8X
    ZINC000001213348    		 3 C21 H22 N2 O4 S InChI=1S/C21H22N2O4S/c1-2
    8(25,26)22(15-17-7-6-12-2
    7-17)13-16(24)14-23-20-10
    -4-2-8-18(20)19-9-3-5-11-
    21(19)23/h2-12,16,24H,13-
    15H2,1H3/t16-/m0/s1;
    OQAFDLPAPSSOHY-INIZCTEOSA-N    		 C[S](=O)(=O)N(C[C@H](O)Cn1c2ccccc2c3cccc
    c13)Cc4occc4; CS(=O)(=O)N(Cc1ccco1)CC(Cn
    2c3ccccc3c4c2cccc4)O; CS(=O)(=O)N(Cc1ccc
    o1)C[C@@H](Cn2c3ccccc3c4c2cccc4)O; C[S](
    =O)(=O)N(C[CH](O)Cn1c2ccccc2c3ccccc13)Cc
    4occc4    		 N-[(2R)-3-carbazol-9-yl-2-oxidanyl-propyl]-N-(furan-2-ylmethyl)methanesulfonamide
    22958 H8Z
    CHEMBL4071151    		 1 C15 H16 N6 O InChI=1S/C15H16N6O/c1-3-1
    1-13-14(16)17-9-18-15(13)
    21(19-11)10-6-5-7-20(8-10
    )12(22)4-2/h1,4,9-10H,2,5
    -8H2,(H2,16,17,18)/t10-/m
    1/s1;
    XXFDMGXYEIKFNZ-SNVBAGLBSA-N    		 Nc1ncnc2n(nc(C#C)c12)[C@@H]3CCCN(C3)C(=O
    )C=C; C=CC(=O)N1CCCC(C1)n2c3c(c(n2)C#C)c
    (ncn3)N; Nc1ncnc2n(nc(C#C)c12)[CH]3CCCN(
    C3)C(=O)C=C; C=CC(=O)N1CCC[C@H](C1)n2c3c
    (c(n2)C#C)c(ncn3)N    		 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
    22959 H90
    CHEMBL2324558
    ZINC000095585710    		 2 C26 H18 N4 O3 InChI=1S/C26H18N4O3/c31-2
    4(19-4-2-1-3-5-19)20-8-6-
    18(7-9-20)23-14-21(26(32)
    33)22-15-28-30(25(22)29-2
    3)16-17-10-12-27-13-11-17
    /h1-15H,16H2,(H,32,33);
    PTCVSDDJAQNAKH-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(c4cnn(c4n3
    )Cc5ccncc5)C(=O)O; OC(=O)c1cc(nc2n(Cc3cc
    ncc3)ncc12)c4ccc(cc4)C(=O)c5ccccc5; O=C(
    O)c1cc(nc2c1cnn2Cc3ccncc3)c5ccc(C(=O)c4c
    cccc4)cc5    		 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    22960 H91 1 C26 H28 Cl2 N4 O2 InChI=1S/C26H28Cl2N4O2/c1
    -31(2)14-15-3-6-19(7-4-15
    )32-24-18(13-30-26(32)34)
    12-29-23-8-5-16(9-20(23)2
    4)17-10-21(27)25(33)22(28
    )11-17/h5,8-12,15,19,33H,
    3-4,6-7,13-14H2,1-2H3,(H,
    30,34)/t15-,19-;
    FUVRHGKKWNNBJX-RHDGDCLCSA-N    		 CN(C)CC1CCC(CC1)N2c3c4cc(ccc4ncc3CNC2=O)
    c5cc(c(c(c5)Cl)O)Cl; N(C)(CC5CCC(N1c3c(C
    NC1=O)cnc2ccc(cc23)c4cc(c(c(c4)Cl)O)Cl)C
    C5)C; CN(C)C[C@H]1CC[C@@H](CC1)N2C(=O)NC
    c3cnc4ccc(cc4c23)c5cc(Cl)c(O)c(Cl)c5; CN
    (C)C[CH]1CC[CH](CC1)N2C(=O)NCc3cnc4ccc(c
    c4c23)c5cc(Cl)c(O)c(Cl)c5    		 9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
    22961 H92 20 C18 H18 F N3 O InChI=1S/C18H18FN3O/c19-1
    7-15(10-1-3-11(4-2-10)18(
    20)23)7-12(9-21-17)14-8-1
    3-5-6-16(14)22-13/h1-4,7,
    9,13-14,16,22H,5-6,8H2,(H
    2,20,23)/t13-,14+,16+/m0/
    s1;
    QGEMISSKSNIODJ-SQWLQELKSA-N    		 c1cc(ccc1c2cc(cnc2F)C3CC4CCC3N4)C(=O)N;
    c1cc(ccc1c2cc(cnc2F)[C@H]3C[C@@H]4CC[C@H
    ]3N4)C(=O)N; NC(=O)c1ccc(cc1)c2cc(cnc2F)
    [CH]3C[CH]4CC[CH]3N4; NC(=O)c1ccc(cc1)c2
    cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4    		 4-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide
    22962 H93
    CHEMBL3246759
    ZINC000005344125    		 2 C11 H15 N5 O5 InChI=1S/C11H15N5O5/c1-15
    -9(20)5-8(14-11(15)12)16(
    3-13-5)10-7(19)6(18)4(2-1
    7)21-10/h3-4,6-7,10,17-19
    H,2H2,1H3,(H2,12,14)/t4-,
    6-,7-,10-/m1/s1;
    UTAIYTHAJQNQDW-KQYNXXCUSA-N    		 CN1C(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO)O)O)N=C1N; CN1C(=Nc2n(cnc2C1=O
    )[CH]3O[CH](CO)[CH](O)[CH]3O)N; CN1C(=O)
    c2c(n(cn2)C3C(C(C(O3)CO)O)O)N=C1N; CN1C(
    =Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO)[C@@H](O
    )[C@H]3O)N    		 2-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-methyl-purin-6-one
    22963 H94 3 C19 H16 F6 N6 O2 InChI=1S/C19H16F6N6O2/c20
    -18(21,22)11-5-12(27-8-10
    (11)7-26)31-3-1-9(2-4-31)
    15-14-16(30-29-15)28-13(3
    2)6-17(14,33)19(23,24)25/
    h5,8-9,33H,1-4,6H2,(H2,28
    ,29,30,32)/t17-/m1/s1;
    VTEXGUOJJDWHCA-QGZVFWFLSA-N    		 c1c(c(cnc1N2CCC(CC2)c3c4c(n[nH]3)NC(=O)C
    C4(C(F)(F)F)O)C#N)C(F)(F)F; O[C@@]1(CC(=
    O)Nc2n[nH]c(C3CCN(CC3)c4cc(c(cn4)C#N)C(F
    )(F)F)c12)C(F)(F)F; c1c(c(cnc1N2CCC(CC2)
    c3c4c(n[nH]3)NC(=O)C[C@@]4(C(F)(F)F)O)C#
    N)C(F)(F)F; O[C]1(CC(=O)Nc2n[nH]c(C3CCN(
    CC3)c4cc(c(cn4)C#N)C(F)(F)F)c12)C(F)(F)F
    ; c3(C1CCN(CC1)c2cc(C(F)(F)F)c(C#N)cn2)n
    nc4c3C(C(F)(F)F)(O)CC(N4)=O    		 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile
    22964 H95
    ZINC000012359064    		 1 C6 H14 O2 InChI=1S/C6H14O2/c1-5(7)3
    -4-6(2)8/h5-8H,3-4H2,1-2H
    3/t5-,6+;
    OHMBHFSEKCCCBW-OLQVQODUSA-N    		 CC(CCC(C)O)O; C[C@H](CC[C@H](C)O)O; C[CH
    ](O)CC[CH](C)O; C[C@H](O)CC[C@@H](C)O    		 (2~{S},5~{R})-hexane-2,5-diol
    22965 H96 1 C21 H24 N2 O3 S InChI=1S/C21H24N2O3S/c1-2
    5-15-3-4-19-17(8-15)21(27
    -12-13-5-6-22-10-13)18-9-
    16(26-2)7-14(11-24)20(18)
    23-19/h3-4,7-9,13,22,24H,
    5-6,10-12H2,1-2H3/t13-/m1
    /s1;
    PBGPFWACZLCJFH-CYBMUJFWSA-N    		 COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]4CCNC4)
    c2c1; COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)
    SC[C@@H]4CCNC4; COc1ccc2nc3c(CO)cc(OC)cc
    3c(SC[C@@H]4CCNC4)c2c1; COc1ccc2c(c1)c(c
    3cc(cc(c3n2)CO)OC)SCC4CCNC4    		 [2,7-dimethoxy-9-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
    22966 H97
    CHEMBL1738811
    ZINC000066156873    		 2 C31 H44 F6 O4 InChI=1S/C31H44F6O4/c1-27
    (2,40)14-4-7-21(9-6-16-29
    (41,30(32,33)34)31(35,36)
    37)25-12-13-26-22(8-5-15-
    28(25,26)3)11-10-20-17-23
    (38)19-24(39)18-20/h10-11
    ,21,23-26,38-41H,4-5,7-9,
    12-15,17-19H2,1-3H3/b22-1
    1+/t21-,23-,24-,25-,26+,2
    8-/m1/s1;
    RAYDHJNMFBHXHA-DUSBBPLISA-N    		 FC(F)(F)C(O)(C#CCC(CCCC(O)(C)C)C2CCC3C(=
    C\C=C1\CC(O)CC(O)C1)\CCCC23C)C(F)(F)F; C
    C(C)(O)CCC[CH](CC#CC(O)(C(F)(F)F)C(F)(F)
    F)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[C
    H](O)[CH2][CH](O)C3; CC(C)(O)CCC[C@H](CC
    #CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C
    (/CCC[C@]12C)=C/[CH]=[C]3C[C@@H](O)[CH2]
    [C@H](O)C3; CC12CCCC(=CC=C3CC(CC(C3)O)O)
    C1CCC2C(CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)
    (F)F)O; C[C@]12CCC/C(=C\C=C3C[C@H](C[C@@
    H](C3)O)O)/[C@@H]1CC[C@@H]2[C@H](CCCC(C)
    (C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O    		 (1R,3R,7E,17beta)-17-[(1R)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,1 0-secoestra-5,7-diene-1,3-diol;
    1,25-dihydroxy-20R-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalcifero l (Gemini--0097)
    22967 H98
    CHEMBL1363
    DB01274
    ZINC000002599970    		 5 C19 H24 N2 O4 InChI=1S/C19H24N2O4/c1-13
    (9-14-3-6-16(25-2)7-4-14)
    20-11-19(24)15-5-8-18(23)
    17(10-15)21-12-22/h3-8,10
    ,12-13,19-20,23-24H,9,11H
    2,1-2H3,(H,21,22)/t13-,19
    +/m1/s1;
    BPZSYCZIITTYBL-YJYMSZOUSA-N    		 CC(Cc1ccc(cc1)OC)NCC(c2ccc(c(c2)NC=O)O)O
    ; C[C@H](Cc1ccc(cc1)OC)NC[C@@H](c2ccc(c(
    c2)NC=O)O)O; COc1ccc(C[CH](C)NC[CH](O)c2
    ccc(O)c(NC=O)c2)cc1; COc1ccc(C[C@@H](C)N
    C[C@H](O)c2ccc(O)c(NC=O)c2)cc1    		 ~{N}-[5-[(1~{R})-2-[[(2~{R})-1-(4-methoxyphenyl)propan-2-yl]amino]-1-oxidanyl-ethyl]-2-oxidanyl-phenyl]methanamide
    22968 H99 1 C22 H24 F2 N2 O2 S InChI=1S/C22H24F2N2O2S/c1
    -27-14-3-4-19-16(9-14)21(
    29-12-13-5-7-25-8-6-13)17
    -10-15(28-2)11-18(22(23)2
    4)20(17)26-19/h3-4,9-11,1
    3,22,25H,5-8,12H2,1-2H3;
    SGQDLYHYSRLRJV-UHFFFAOYSA-N    		 COc1ccc2nc3c(cc(OC)cc3c(SCC4CCNCC4)c2c1)
    C(F)F; COc1ccc2c(c1)c(c3cc(cc(c3n2)C(F)F
    )OC)SCC4CCNCC4    		 4-[bis(fluoranyl)methyl]-2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
    22969 H9A 2 C5 H13 O3 P InChI=1S/C5H13O3P/c1-4-9(
    6,7)8-5(2)3/h5H,4H2,1-3H3
    ,(H,6,7);
    QSYAHOJZVYVHEY-UHFFFAOYSA-N    		 CC[P](O)(=O)OC(C)C; P(OC(C)C)(O)(=O)CC;
    CCP(=O)(O)OC(C)C    		 propan-2-yl hydrogen (R)-ethylphosphonate
    22970 H9B 2 C21 H24 F3 N3 O InChI=1S/C21H24F3N3O/c1-2
    -18(26)19(28)27-20(12-25)
    11-17(20)15-5-3-13(4-6-15
    )14-7-9-16(10-8-14)21(22,
    23)24/h3-10,17-18H,2,11-1
    2,25-26H2,1H3,(H,27,28)/t
    17-,18+,20+/m1/s1;
    HMCDKUBGFVFWGK-HBFSDRIKSA-N    		 CC[CH](N)C(=O)N[C]1(CN)C[CH]1c2ccc(cc2)c
    3ccc(cc3)C(F)(F)F; CCC(C(=O)NC1(CC1c2ccc
    (cc2)c3ccc(cc3)C(F)(F)F)CN)N; CC[C@@H](C
    (=O)N[C@@]1(C[C@@H]1c2ccc(cc2)c3ccc(cc3)
    C(F)(F)F)CN)N; CC[C@H](N)C(=O)N[C@]1(CN)
    C[C@@H]1c2ccc(cc2)c3ccc(cc3)C(F)(F)F    		 (2~{S})-~{N}-[(1~{R},2~{R})-1-(aminomethyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]-2-azanyl-butanamide
    22971 H9C 0 C24 H16 N4 Pt InChI=1S/2C12H8N2.Pt/c2*1
    -3-9-5-6-10-4-2-8-14-12(1
    0)11(9)13-7-1;/h2*1-8H;;
    PMTHRTGZYZUPOQ-UHFFFAOYSA-N    		 c1cc2c3c4c1C=CC=[N]4[Pt]5([N]3=CC=C2)[N]
    6=C7C(=CC=C6)C=CC8=C7[N]5=CC=C8; [Pt].c1
    cnc2c(c1)ccc3cccnc23.c4cnc5c(c4)ccc6cccn
    c56    		 Bis(1,10-phenanthroline)platinum(II)
    22972 H9D 1 C22 H29 N11 O7 InChI=1S/C22H29N11O7/c23-
    17-11-19(28-5-26-17)32(7-
    30-11)21-15(37)13(35)9(39
    -21)3-24-1-2-25-18-12-20(
    29-6-27-18)33(8-31-12)22-
    16(38)14(36)10(4-34)40-22
    /h5-10,13-16,21-22,24,34-
    38H,1-4H2,(H2,23,26,28)(H
    ,25,27,29);
    KXVQIOSAWUIUMH-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCCNc4c5c(
    ncn4)n(cn5)C6C(C(C(O6)CO)O)O)O)O)N; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CNCCNc4ncnc5n(
    cnc45)[C@@H]6O[C@@H](CO)[C@@H](O)[C@H]6O
    )[C@@H](O)[C@H]3O; c1nc(c2c(n1)n(cn2)[C@
    H]3[C@@H]([C@@H]([C@H](O3)CNCCNc4c5c(ncn
    4)n(cn5)[C@H]6[C@@H]([C@@H]([C@@H](O6)CO
    )O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](C
    NCCNc4ncnc5n(cnc45)[CH]6O[CH](CO)[CH](O)
    [CH]6O)[CH](O)[CH]3O    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[2-[[9-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]ethylamino]methyl]oxolane-3,4-diol
    22973 H9E 2 C9 H9 B Br O3 S InChI=1S/C9H9BBrO3S/c11-5
    -6-1-2-8-7(3-6)4-9(15-8)1
    0(12,13)14/h1-4,12-14H,5H
    2/q-1;
    YBCAXTUNRJBXIK-UHFFFAOYSA-N    		 O[B-](O)(O)c1sc2ccc(CBr)cc2c1; [B-](c1cc
    2cc(ccc2s1)CBr)(O)(O)O    		 [5-(bromomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
    22974 H9F
    CHEMBL932
    DB00975
    ZINC000000643046    		 4 C24 H40 N8 O4 InChI=1S/C24H40N8O4/c33-1
    5-11-31(12-16-34)23-26-20
    -19(21(27-23)29-7-3-1-4-8
    -29)25-24(32(13-17-35)14-
    18-36)28-22(20)30-9-5-2-6
    -10-30/h33-36H,1-18H2;
    IZEKFCXSFNUWAM-UHFFFAOYSA-N    		 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)
    c3n1)N(CCO)CCO; C1CCN(CC1)c2c3c(c(nc(n3)
    N(CCO)CCO)N4CCCCC4)nc(n2)N(CCO)CCO    		 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
    22975 H9G 1 C18 H16 N8 O2 InChI=1S/C18H16N8O2/c1-8-
    7-27-15-13(8)12(6-11-14(1
    5)16(19)22-18(20)21-11)28
    -10-4-2-3-9(5-10)17-23-25
    -26-24-17/h2-6,8H,7H2,1H3
    ,(H4,19,20,21,22)(H,23,24
    ,25,26)/t8-/m0/s1;
    HXCFGIFBIXRFOX-QMMMGPOBSA-N    		 C[CH]1COc2c1c(Oc3cccc(c3)c4[nH]nnn4)cc5n
    c(N)nc(N)c25; c1(cccc(c1)c2nnnn2)Oc5c3c(
    OCC3C)c4c(N)nc(nc4c5)N; C[C@H]1COc2c1c(c
    c3c2c(nc(n3)N)N)Oc4cccc(c4)c5[nH]nnn5; C
    [C@H]1COc2c1c(Oc3cccc(c3)c4[nH]nnn4)cc5n
    c(N)nc(N)c25; CC1COc2c1c(cc3c2c(nc(n3)N)
    N)Oc4cccc(c4)c5[nH]nnn5    		 (3R)-3-methyl-4-[3-(1H-tetrazol-5-yl)phenoxy]-2,3-dihydrofuro[2,3-f]quinazoline-7,9-diamine
    22976 H9H 3 C28 H35 N5 O3 S InChI=1S/C28H35N5O3S/c1-3
    2-15-17-33(18-16-32)37(35
    ,36)24-11-9-22(10-12-24)2
    1-5-7-23(8-6-21)25-19-28(
    25,20-29)31-26(34)27(30)1
    3-3-2-4-14-27/h5-12,25H,2
    -4,13-19,30H2,1H3,(H,31,3
    4)/t25-,28+/m1/s1;
    SWZRIDKYXBZXMW-NAKRPHOHSA-N    		 CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc
    3)[CH]4C[C]4(NC(=O)C5(N)CCCCC5)C#N; CN1C
    CN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[C
    @H]4C[C@]4(NC(=O)C5(N)CCCCC5)C#N; CN1CCN
    (CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)C4CC4(
    C#N)NC(=O)C5(CCCCC5)N; CN1CCN(CC1)S(=O)(
    =O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@@]4(C#N
    )NC(=O)C5(CCCCC5)N    		 1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide
    22977 H9I 1 C20 H26 N4 O5 InChI=1S/C20H26N4O5/c1-2-
    14-17(18(21)24-19(22)23-1
    4)29-12-20(9-27-10-20)11-
    28-15-6-4-3-5-13(15)7-8-1
    6(25)26/h3-6H,2,7-12H2,1H
    3,(H,25,26)(H4,21,22,23,2
    4);
    RCIRFPIVZRLWFR-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCC2(COC2)COc3ccccc3CCC(
    O)=O; CCc1c(c(nc(n1)N)N)OCC2(COC2)COc3cc
    ccc3CCC(=O)O; O=C(O)CCc1ccccc1OCC1(COc2c
    (N)nc(N)nc2CC)COC1    		 3-{2-[(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}oxetan-3-yl)methoxy]phenyl}propanoic acid
    22978 H9J 2 C9 H14 F3 N O6 InChI=1S/C9H14F3NO6/c10-9
    (11,12)8(19)13-3-6(17)4(1
    5)2(1-14)5(16)7(3)18/h2-7
    ,14-18H,1H2,(H,13,19)/t2-
    ,3-,4-,5-,6-,7-/m1/s1;
    RPAYCNWWSJECNN-ZGGPPPIHSA-N    		 C(C1C(C(C(C(C1O)O)NC(=O)C(F)(F)F)O)O)O;
    OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](NC(=O)C
    (F)(F)F)[C@@H](O)[C@@H]1O; OC[CH]1[CH](O
    )[CH](O)[CH](NC(=O)C(F)(F)F)[CH](O)[CH]1
    O; C1(C(C(C(C(C1NC(C(F)(F)F)=O)O)O)CO)O)
    O; C(C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)N
    C(=O)C(F)(F)F)O)O)O    		 2,2,2-trifluoro-N-[(1R,2R,3R,4R,5R,6R)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
    22979 H9K
    CHEMBL391449
    ZINC000028822258    		 1 C22 H16 N2 O2 InChI=1S/C22H16N2O2/c25-1
    7-7-5-14(6-8-17)13-1-3-15
    (4-2-13)21-20-12-16-11-18
    (26)9-10-19(16)22(20)24-2
    3-21/h1-11,25-26H,12H2,(H
    ,23,24);
    YHNRFNJYCLUDHD-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(cc2)O)c3c4c(n[nH]3)-c5ccc
    (cc5C4)O; Oc1ccc(cc1)c2ccc(cc2)c3c5c(nn3
    )c4ccc(O)cc4C5; Oc1ccc(cc1)c2ccc(cc2)c3[
    nH]nc4c3Cc5cc(O)ccc45    		 3-(4'-hydroxybiphenyl-4-yl)-2,4-dihydroindeno[1,2-c]pyrazol-6-ol
    22980 H9L
    CHEMBL2104213
    DB15832    		 4 C5 H10 O3 S InChI=1S/C5H10O3S/c1-9-3-
    2-4(6)5(7)8/h4,6H,2-3H2,1
    H3,(H,7,8);
    ONFOSYPQQXJWGS-UHFFFAOYSA-N    		 CSCC[C@@H](O)C(O)=O; CSCC[CH](O)C(O)=O;
    CSCCC(C(=O)O)O    		 4-methylsulfanyl-2-oxidanyl-butanoic acid
    22981 H9M 1 C31 H49 N5 O3 S InChI=1S/C31H49N5O3S/c1-7
    -28(37)33-25(18-29-34-24-
    14-13-23(20(2)3)17-27(24)
    40-29)31(39)35-26(22-11-9
    -8-10-12-22)19-32-30(38)2
    1(4)15-16-36(5)6/h13-14,1
    7,20-22,25-26H,7-12,15-16
    ,18-19H2,1-6H3,(H,32,38)(
    H,33,37)(H,35,39)/t21-,25
    -,26+/m0/s1;
    JOVHNLOAONWRGQ-OUIFVKKZSA-N    		 CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=
    O)N[C@H](CNC(=O)[C@@H](C)CCN(C)C)C3CCCCC
    3; CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)
    NC(CNC(=O)C(C)CCN(C)C)C3CCCCC3; CCC(=O)N
    [CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CN
    C(=O)[CH](C)CCN(C)C)C3CCCCC3; CCC(=O)N[C
    @@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](C
    NC(=O)[C@@H](C)CCN(C)C)C3CCCCC3; s1c(nc2
    c1cc(cc2)C(C)C)CC(C(=O)NC(C3CCCCC3)CNC(=
    O)C(CCN(C)C)C)NC(=O)CC    		 (2S)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide
    22982 H9O 4 C10 H9 B O4 InChI=1S/C10H9BO4/c1-6(10
    (12)13)9-7-4-2-3-5-8(7)11
    (14)15-9/h2-5,9,14H,1H2,(
    H,12,13)/t9-/m0/s1;
    BRBGRVSFRVLGNY-VIFPVBQESA-N    		 B1(c2ccccc2C(O1)C(=C)C(=O)O)O; OB1O[C@@H
    ](C(=C)C(O)=O)c2ccccc12; B1(c2ccccc2[C@@
    H](O1)C(=C)C(=O)O)O; OB1O[CH](C(=C)C(O)=
    O)c2ccccc12    		 2-[(3R)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid
    22983 H9P 1 C31 H44 N6 O3 S InChI=1S/C31H44N6O3S/c1-5
    -28(38)34-25(16-29-35-24-
    12-11-23(20(2)3)15-27(24)
    41-29)31(40)36-26(22-9-7-
    6-8-10-22)17-33-30(39)21(
    4)18-37-14-13-32-19-37/h1
    1-15,19-22,25-26H,5-10,16
    -18H2,1-4H3,(H,33,39)(H,3
    4,38)(H,36,40)/t21-,25-,2
    6+/m0/s1;
    SJDWTXOIFWWWBR-OUIFVKKZSA-N    		 CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=
    O)N[C@H](CNC(=O)[C@@H](C)Cn3ccnc3)C4CCCC
    C4; CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C
    )C(=O)N[C@H](CNC(=O)[C@@H](C)Cn3ccnc3)C4
    CCCCC4; CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C
    )C)C(=O)N[CH](CNC(=O)[CH](C)Cn3ccnc3)C4C
    CCCC4; CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C
    (=O)NC(CNC(=O)C(C)Cn3ccnc3)C4CCCCC4; O=C
    (C(NC(CC)=O)Cc1nc2c(s1)cc(cc2)C(C)C)NC(C
    3CCCCC3)CNC(C(C)Cn4cncc4)=O    		 N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-2-methylpropanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
    22984 H9R
    CHEMBL239559
    ZINC000004349262    		 2 C21 H20 O11 InChI=1S/C21H20O11/c22-6-
    14-17(27)19(29)20(30)21(3
    2-14)16-11(26)5-13-15(18(
    16)28)10(25)4-12(31-13)7-
    1-2-8(23)9(24)3-7/h1-5,14
    ,17,19-24,26-30H,6H2/t14-
    ,17-,19+,20-,21+/m1/s1;
    ODBRNZZJSYPIDI-VJXVFPJBSA-N    		 c1cc(c(cc1C2=CC(=O)c3c(cc(c(c3O)C4C(C(C(
    C(O4)CO)O)O)O)O)O2)O)O; c1cc(c(cc1C2=CC(
    =O)c3c(cc(c(c3O)[C@H]4[C@@H]([C@H]([C@@H
    ]([C@H](O4)CO)O)O)O)O)O2)O)O; OC[CH]1O[C
    H]([CH](O)[CH](O)[CH]1O)c2c(O)cc3OC(=CC(
    =O)c3c2O)c4ccc(O)c(O)c4; OC[C@H]1O[C@H](
    [C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3OC(=C
    C(=O)c3c2O)c4ccc(O)c(O)c4    		 2-[3,4-bis(oxidanyl)phenyl]-6-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5,7-bis(oxidanyl)chromen-4-one
    22985 H9S 1 C32 H47 N5 O4 S InChI=1S/C32H47N5O4S/c1-4
    -29(38)34-26(20-31-35-25-
    13-12-24(22(2)3)19-28(25)
    42-31)32(40)36-27(23-9-6-
    5-7-10-23)21-33-30(39)11-
    8-14-37-15-17-41-18-16-37
    /h8,11-13,19,22-23,26-27H
    ,4-7,9-10,14-18,20-21H2,1
    -3H3,(H,33,39)(H,34,38)(H
    ,36,40)/b11-8+/t26-,27+/m
    0/s1;
    UJFGLWDCOSKDAK-LXTBRXRSSA-N    		 C(C)(C)c1ccc2c(c1)sc(n2)CC(C(=O)NC(CNC(=
    O)[C@H]=CCN3CCOCC3)C4CCCCC4)NC(CC)=O; CC
    C(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[
    CH](CNC(=O)C=CCN3CCOCC3)C4CCCCC4; CCC(=O
    )N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@
    H](CNC(=O)/C=C/CN3CCOCC3)C4CCCCC4; CCC(=
    O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C
    @H](CNC(=O)/C=C/CN3CCOCC3)C4CCCCC4; CCC(
    =O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(
    =O)C=CCN3CCOCC3)C4CCCCC4    		 (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide
    22986 H9T 2 C7 H13 N O4 InChI=1S/C7H13NO4/c9-1-2-
    3-4(8-3)6(11)7(12)5(2)10/
    h2-12H,1H2/t2-,3-,4-,5-,6
    -,7-/m0/s1;
    GPIFFOGPRPKRHS-CLYCCYFHSA-N    		 C(C1C2C(N2)C(C(C1O)O)O)O; OC[C@@H]1[C@H]
    (O)[C@H](O)[C@@H](O)[C@H]2N[C@@H]12; OC[
    CH]1[CH](O)[CH](O)[CH](O)[CH]2N[CH]12; C
    ([C@H]1[C@H]2[C@H](N2)[C@@H]([C@H]([C@H]
    1O)O)O)O    		 (1~{S},2~{S},3~{S},4~{S},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
    22987 H9U 1 C27 H44 N4 O17 InChI=1S/C27H44N4O17/c1-9
    (23(40)31-13(25(42)43)5-6
    -16(36)37)28-24(41)10(2)4
    5-22-18(30-12(4)35)26(44)
    46-15(8-33)21(22)48-27-17
    (29-11(3)34)20(39)19(38)1
    4(7-32)47-27/h9-10,13-15,
    17-22,26-27,32-33,38-39,4
    4H,5-8H2,1-4H3,(H,28,41)(
    H,29,34)(H,30,35)(H,31,40
    )(H,36,37)(H,42,43)/t9-,1
    0+,13+,14+,15+,17+,18+,19
    +,20+,21+,22+,26-,27-/m0/
    s1;
    ZIRNZNIZUAXLNB-XNKNRSQBSA-N    		 C[CH](NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[C
    H](O)O[CH](CO)[CH]1O[CH]2O[CH](CO)[CH](O
    )[CH](O)[CH]2NC(C)=O)C(=O)N[CH](CCC(O)=O
    )C(O)=O; CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=
    O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)CO)O)O)N
    C(=O)C)CO)O)NC(=O)C; C[C@@H](C(=O)N[C@H]
    (CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1
    [C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H](
    [C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)
    O)NC(=O)C; C[C@H](NC(=O)[C@@H](C)O[C@@H]
    1[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]
    1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H
    ]2NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O    		 (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
    22988 H9V 15 C17 H12 Cl F3 N2 InChI=1S/C17H12ClF3N2/c18
    -11-5-12(20)16(13(21)6-11
    )9-1-3-10(4-2-9)17-14(7-1
    9)23-15(17)8-22/h1-6,14-1
    5,17,23H,7H2/t14-,15-,17+
    /m0/s1;
    XHUZEPHBFHVYMY-YQQAZPJKSA-N    		 FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc
    (Cl)cc3F; c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(
    NC3C#N)CF; c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@
    @H]3[C@@H](N[C@H]3C#N)CF; FC[C@@H]1N[C@@
    H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
    ; c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)
    F    		 (2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
    22989 H9X 1 C12 H13 Br2 N3 O6 S InChI=1S/C12H13Br2N3O6S/c
    13-7-1-3-9(4-2-7)24(22,23
    )15-12-10(16(18)19)5-8(14
    )6-11(12)17(20)21/h1-6,15
    ,18-23H;
    NHTMTRVPPRZTCB-UHFFFAOYSA-N    		 c1cc(ccc1S(Nc2c(cc(cc2N(O)O)Br)N(O)O)(O)
    O)Br; ON(O)c1cc(Br)cc(N(O)O)c1N[S](O)(O)
    c2ccc(Br)cc2    		 5-bromanyl-N2-[(4-bromophenyl)-bis(oxidanyl)-$l^4-sulfanyl]-N1,N1,N3,N3-tetrakis(oxidanyl)benzene-1,2,3-triamine
    22990 H9Y
    CHEMBL3342978
    ZINC000210929423    		 3 C21 H14 F2 N4 O4 InChI=1S/C21H14F2N4O4/c22
    -14-1-2-17(19(8-14)30-6-5
    -26-4-3-20(28)25-21(26)29
    )31-18-9-15(23)12-27-11-1
    3(10-24)7-16(18)27/h1-4,7
    -9,11-12H,5-6H2,(H,25,28,
    29);
    ZZRRYEXYIVBDNM-UHFFFAOYSA-N    		 c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cn4
    c3cc(c4)C#N)F; Fc1ccc(Oc2cc(F)cn3cc(cc23
    )C#N)c(OCCN4C=CC(=O)NC4=O)c1; N#Cc2cc1c(
    cc(cn1c2)F)Oc3ccc(cc3OCCN4C(NC(=O)C=C4)=
    O)F    		 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile
    22991 H9Z 1 C29 H29 N7 O InChI=1S/C29H29N7O/c1-35-
    12-3-4-21(18-35)34-29(37)
    23-7-9-30-17-26(23)33-22-
    15-24(28-25(16-22)31-10-1
    1-32-28)20-6-5-19-8-13-36
    (2)27(19)14-20/h5-11,13-1
    7,21,33H,3-4,12,18H2,1-2H
    3,(H,34,37)/t21-/m0/s1;
    CZIVVJNETCQZQP-NRFANRHFSA-N    		 CN1CCC[CH](C1)NC(=O)c2ccncc2Nc3cc4nccnc4
    c(c3)c5ccc6ccn(C)c6c5; CN1CCC[C@@H](C1)N
    C(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(
    C)c6c5; Cn1ccc2c1cc(cc2)c3cc(cc4c3nccn4)
    Nc5cnccc5C(=O)N[C@H]6CCCN(C6)C; Cn1ccc2c
    1cc(cc2)c3cc(cc4c3nccn4)Nc5cnccc5C(=O)NC
    6CCCN(C6)C    		 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-carboxamide
    22992 HA0
    ZINC000066156875    		 1 C24 H30 N2 O6 InChI=1S/C24H30N2O6/c1-2-
    8-17(21(27)28)14-24(11-6-
    7-12-24)23(31)26-18(22(29
    )30)13-20-25-15-19(32-20)
    16-9-4-3-5-10-16/h3-5,9-1
    0,15,17-18H,2,6-8,11-14H2
    ,1H3,(H,26,31)(H,27,28)(H
    ,29,30)/t17-,18-/m1/s1;
    SFZJKCPBOHKUKC-QZTJIDSGSA-N    		 CCCC(CC1(CCCC1)C(=O)NC(Cc2ncc(o2)c3ccccc
    3)C(=O)O)C(=O)O; CCC[CH](CC1(CCCC1)C(=O)
    N[CH](Cc2oc(cn2)c3ccccc3)C(O)=O)C(O)=O;
    CCC[C@H](CC1(CCCC1)C(=O)N[C@H](Cc2ncc(o2
    )c3ccccc3)C(=O)O)C(=O)O; O=C(O)C(CCC)CC3
    (C(=O)NC(C(=O)O)Cc1ncc(o1)c2ccccc2)CCCC3
    ; CCC[C@H](CC1(CCCC1)C(=O)N[C@H](Cc2oc(c
    n2)c3ccccc3)C(O)=O)C(O)=O    		 HETEROARYLALANINE 5-PHENYL OXAZOLE
    22993 HA1
    CHEMBL236708
    DB04260
    ZINC000003799963    		 1 C10 H14 F2 N5 O4 P InChI=1S/C10H14F2N5O4P/c1
    1-10(12,22(19,20)21)3-1-2
    -4-17-5-14-6-7(17)15-9(13
    )16-8(6)18/h5H,1-4H2,(H2,
    19,20,21)(H3,13,15,16,18);
    JANQQPWTLXUSCD-UHFFFAOYSA-N    		 c1nc2c(n1CCCCC(F)(F)P(=O)(O)O)N=C(NC2=O)
    N; NC1=Nc2n(CCCCC(F)(F)[P](O)(O)=O)cnc2C
    (=O)N1; FC(F)(P(=O)(O)O)CCCCn1c2N=C(NC(=
    O)c2nc1)N    		 9-(5,5-DIFLUORO-5-PHOSPHONOPENTYL)GUANINE
    22994 HA2
    CHEMBL514699
    ZINC000016052617    		 1 C22 H28 N2 O5 InChI=1S/C22H28N2O5/c23-1
    9(15-24(28)21(25)8-4-5-9-
    22(26)27)14-17-10-12-20(1
    3-11-17)29-16-18-6-2-1-3-
    7-18/h1-3,6-7,10-13,19,28
    H,4-5,8-9,14-16,23H2,(H,2
    6,27)/t19-/m0/s1;
    YOYHDDAKAGRLRC-IBGZPJMESA-N    		 c1ccc(cc1)COc2ccc(cc2)CC(CN(C(=O)CCCCC(=
    O)O)O)N; N[C@H](CN(O)C(=O)CCCCC(O)=O)Cc1
    ccc(OCc2ccccc2)cc1; O=C(O)CCCCC(=O)N(O)C
    C(N)Cc2ccc(OCc1ccccc1)cc2; c1ccc(cc1)COc
    2ccc(cc2)C[C@@H](CN(C(=O)CCCCC(=O)O)O)N;
    N[CH](CN(O)C(=O)CCCCC(O)=O)Cc1ccc(OCc2c
    cccc2)cc1    		 6-[{(2S)-2-AMINO-3-[4-(BENZYLOXY)PHENYL]PROPYL}(HYDROXY)AMINO]-6-OXOHEXANOIC ACID)
    22995 HA3
    DB07879
    ZINC000016052633    		 5 C18 H16 N4 O3 S InChI=1S/C18H16N4O3S/c23-
    17(20-25)14-6-7-15(26-14)
    18(24)21-8-9-22-13(10-19-
    16(22)11-21)12-4-2-1-3-5-
    12/h1-7,10,25H,8-9,11H2,(
    H,20,23);
    SMSIXMLQOONOQQ-UHFFFAOYSA-N    		 c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C
    (=O)NO; ONC(=O)c1sc(cc1)C(=O)N2CCn3c(C2)
    ncc3c4ccccc4; O=C(c1sc(C(=O)NO)cc1)N4Cc3
    ncc(c2ccccc2)n3CC4    		 N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophene-2-carboxamide
    22996 HA4 1 C18 H34 O2 InChI=1S/C18H34O2/c19-18(
    20)16-17-14-12-10-8-6-4-2
    -1-3-5-7-9-11-13-15-17/h1
    7H,1-16H2,(H,19,20);
    IFTPBTVIWNNVAJ-UHFFFAOYSA-N    		 C1CCCCCCCC(CCCCCCC1)CC(=O)O; OC(=O)CC1CC
    CCCCCCCCCCCCC1    		 2-cyclohexadecylethanoic acid;
    2-cyclohexadecylacetic acid
    22997 HA5 2 C7 H8 N2 O4 InChI=1S/C7H8N2O4/c10-6-3
    -1-4(7(11)12)8-2-5(3)13-9
    -6/h4,8H,1-2H2,(H,9,10)(H
    ,11,12)/t4-/m1/s1;
    QOFAMUTZWHXYLI-SCSAIBSYSA-N    		 C1c2c(onc2O)CNC1C(=O)O; C1c2c(onc2O)CN[C
    @H]1C(=O)O; OC(=O)[CH]1Cc2c(O)noc2CN1; O
    C(=O)[C@H]1Cc2c(O)noc2CN1    		 (5R)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-5-carboxylic acid
    22998 HA6
    CHEMBL3770916
    ZINC000263620756    		 1 C10 H7 N5 O2 InChI=1S/C10H7N5O2/c16-9-
    7-1-2-11-5-8(7)14-10(15-9
    )17-6-3-12-13-4-6/h1-5H,(
    H,12,13)(H,14,15,16);
    MOMKPBKMLHPDGF-UHFFFAOYSA-N    		 O=C1NC(=Nc2cnccc12)Oc3c[nH]nc3; c1cncc2c
    1C(=O)NC(=N2)Oc3c[nH]nc3    		 2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-4-one
    22999 HA7 3 C7 H8 N2 O4 InChI=1S/C7H8N2O4/c10-6-3
    -1-2-8-4(7(11)12)5(3)13-9
    -6/h4,8H,1-2H2,(H,9,10)(H
    ,11,12)/t4-/m0/s1;
    YRSIGIYXZNQZCI-BYPYZUCNSA-N    		 OC(=O)[C@H]1NCCc2c(O)noc12; C1CN[C@@H](c
    2c1c(no2)O)C(=O)O; C1CNC(c2c1c(no2)O)C(=
    O)O; OC(=O)[CH]1NCCc2c(O)noc12    		 (7S)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-7-carboxylic acid
    23000 HA8
    ZINC000103544388    		 1 C9 H9 N5 InChI=1S/C9H9N5/c1-2-3-4-
    10-8-7-9(12-5-11-7)14-6-1
    3-8/h2,4-6H,1,3H2,(H,11,1
    2,13,14)/b10-4+;
    FOLHQMCIMSOVSL-ONNFQVAWSA-N    		 C=CCC=Nc1ncnc2nc[nH]c12; n1c(\N=C\C\C=C)
    c2c(nc1)ncn2; C=CC\C=N\c1c2c(nc[nH]2)ncn
    1; C=CCC=Nc1c2c(nc[nH]2)ncn1    		 N6-(buta-2,3-dienyl)adenine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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