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

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

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

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

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

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

    • << < 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 > >>
    Go to page
    [Click to hide 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).

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