Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
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 ●DMFold ●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 ";".

    • << < 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    18001
    DXR
    CHEMBL1232415
    ZINC000058631994    		 3 C16 H18 Br N5 InChI=1S/C16H18BrN5/c1-16
    (2,3)22-15-13(14(18)19-9-
    20-15)12(21-22)8-10-5-4-6
    -11(17)7-10/h4-7,9H,8H2,1
    -3H3,(H2,18,19,20);
    FTICVONBLRGQJW-UHFFFAOYSA-N    		 Brc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)(C)C;
    CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13
    ; CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn
    2)N    		 3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    18002
    DXS    		 4 C33 H33 Cl N4 O5 S InChI=1S/C33H33ClN4O5S/c1
    -21-27(28-19-24(43-4)15-1
    6-30(28)38(21)33(40)22-11
    -13-23(34)14-12-22)20-32(
    39)35-17-18-36-44(41,42)3
    1-10-6-7-25-26(31)8-5-9-2
    9(25)37(2)3/h5-16,19,36H,
    17-18,20H2,1-4H3,(H,35,39
    );
    GWNNEESLGDFXNP-UHFFFAOYSA-N    		 COc1ccc2n(c(C)c(CC(=O)NCCN[S](=O)(=O)c3c
    ccc4c(cccc34)N(C)C)c2c1)C(=O)c5ccc(Cl)cc
    5; Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)
    CC(=O)NCCNS(=O)(=O)c4cccc5c4cccc5N(C)C;
    c2(c1c(ccc(OC)c1)n(c2C)C(c3ccc(cc3)Cl)=O
    )CC(NCCNS(c5c4cccc(c4ccc5)N(C)C)(=O)=O)=
    O    		 2-[1-(4-chlorobenzene-1-carbonyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]acetamide
    18003
    DXT
    CHEMBL1433
    DB00254
    ZINC000016052277    		 15 C22 H24 N2 O8 InChI=1S/C22H24N2O8/c1-7-
    8-5-4-6-9(25)11(8)16(26)1
    2-10(7)17(27)14-15(24(2)3
    )18(28)13(21(23)31)20(30)
    22(14,32)19(12)29/h4-7,10
    ,14-15,17,25,27-29,32H,1-
    3H3,(H2,23,31)/t7-,10+,14
    +,15-,17-,22-/m0/s1;
    JBIWCJUYHHGXTC-AKNGSSGZSA-N    		 C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)
    C(=C(C(N)=O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(
    O)cccc14)O)O; O=C3C2=C(O)C1(O)C(=O)C(=C(
    O)C(N(C)C)C1C(O)C2C(c4cccc(O)c34)C)C(=O)
    N; CC1c2cccc(c2C(=O)C3=C(C4(C(C(C13)O)C(
    C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O; C[C@H]1c
    2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@
    H]13)O)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O
    )O)O; C[CH]1[CH]2[CH](O)[CH]3[CH](N(C)C)
    C(=C(C(N)=O)C(=O)[C]3(O)C(=C2C(=O)c4c(O)
    cccc14)O)O    		 (4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE;
    DOXYTETRACYCLINE;
    DOXYCYCLINE
    18004
    DXU
    ZINC000098208813    		 2 C19 H25 Cl2 N3 O5 S InChI=1S/C19H25Cl2N3O5S/c
    1-8-12(14(24-29-8)13-9(20
    )5-4-6-10(13)21)16(26)22-
    11(7-25)17-23-15(18(27)28
    )19(2,3)30-17/h4-8,11-12,
    14-15,17-18,23-24,27-28H,
    1-3H3,(H,22,26)/t8-,11-,1
    2+,14-,15+,17-/m1/s1;
    AXRWQAUUTZEPPM-YSIYDJFASA-N    		 C[C@@H]1[C@@H](C(NO1)c2c(cccc2Cl)Cl)C(=O
    )N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(O)
    O; C[CH]1ON[CH]([CH]1C(=O)N[CH](C=O)[CH]
    2N[CH](C(O)O)C(C)(C)S2)c3c(Cl)cccc3Cl; C
    [C@H]1ON[C@H]([C@H]1C(=O)N[C@H](C=O)[C@@
    H]2N[C@@H](C(O)O)C(C)(C)S2)c3c(Cl)cccc3C
    l; O=C(NC(C=O)C1SC(C(N1)C(O)O)(C)C)C3C(c
    2c(Cl)cccc2Cl)NOC3C; CC1C(C(NO1)c2c(cccc
    2Cl)Cl)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(O)O    		 (3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4-(dihydroxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxoethyl} -5-methyl-1,2-oxazolidine-4-carboxamide;
    dicloxacillin - open form
    18005
    DXV
    CHEMBL558642
    ZINC000043015507    		 5 C25 H22 N2 O2 InChI=1S/C25H22N2O2/c28-2
    5(29)20-11-10-18(12-21(20
    )17-8-4-5-9-17)23-15-27-2
    4-22(23)13-19(14-26-24)16
    -6-2-1-3-7-16/h1-3,6-7,10
    -15,17H,4-5,8-9H2,(H,26,2
    7)(H,28,29);
    WVSBGSNVCDAMCF-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1C2CCCC2)c3c[nH]c4ncc(cc34
    )c5ccccc5; C5CC(c4c(C(O)=O)ccc(c3c2cc(c1
    ccccc1)cnc2nc3)c4)CC5; c1ccc(cc1)c2cc3c(
    c[nH]c3nc2)c4ccc(c(c4)C5CCCC5)C(=O)O    		 2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
    18006
    DXW
    CHEMBL1956741
    ZINC000073309998    		 2 C18 H26 N4 O2 InChI=1S/C18H26N4O2/c1-13
    -7-15(22-18(19)8-13)9-14-
    10-21-12-17(14)24-6-4-20-
    11-16-3-2-5-23-16/h2-3,5,
    7-8,14,17,20-21H,4,6,9-12
    H2,1H3,(H2,19,22)/t14-,17
    +/m0/s1;
    JGPWHIBNRITPFL-WMLDXEAASA-N    		 Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccc
    o3; n1c(N)cc(cc1CC3CNCC3OCCNCc2occc2)C;
    Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccco3; Cc1c
    c(N)nc(C[CH]2CNC[CH]2OCCNCc3occc3)c1; Cc
    1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3occc3)c1    		 6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    18007
    DXX
    CHEMBL1232416
    DB04183
    ZINC000000901289    		 12 C4 H6 O4 InChI=1S/C4H6O4/c1-2(3(5)
    6)4(7)8/h2H,1H3,(H,5,6)(H
    ,7,8);
    ZIYVHBGGAOATLY-UHFFFAOYSA-N    		 CC(C(O)=O)C(O)=O; CC(C(=O)O)C(=O)O; O=C(
    O)C(C(=O)O)C    		 METHYLMALONIC ACID
    18008
    DXY
    CHEMBL452322
    ZINC000040845560    		 1 C21 H27 N5 O6 S InChI=1S/C21H27N5O6S/c1-3
    3-15(4-2-3-13-17(22)25-21
    (23)26-19(13)30)11-5-7-12
    (8-6-11)18(29)24-14(20(31
    )32)9-10-16(27)28/h5-8,14
    -15H,2-4,9-10H2,1H3,(H,24
    ,29)(H,27,28)(H,31,32)(H5
    ,22,23,25,26,30)/t14-,15-
    /m0/s1;
    GEZLAVXTPLTVRU-GJZGRUSLSA-N    		 CSC(CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O
    )NC(CCC(=O)O)C(=O)O; CS[CH](CCCC1=C(N)N=
    C(N)NC1=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)
    C(O)=O; CS[C@@H](CCCC1=C(N=C(NC1=O)N)N)c
    2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O; C
    S[C@@H](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2)
    C(=O)N[C@@H](CCC(O)=O)C(O)=O; O=C1C(=C(N
    =C(N)N1)N)CCCC(SC)c2ccc(C(=O)NC(C(=O)O)C
    CC(=O)O)cc2    		 N-({4-[(1S)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid
    18009
    DXZ
    CHEMBL453090
    ZINC000040835251    		 1 C21 H27 N5 O6 S InChI=1S/C21H27N5O6S/c1-3
    3-15(4-2-3-13-17(22)25-21
    (23)26-19(13)30)11-5-7-12
    (8-6-11)18(29)24-14(20(31
    )32)9-10-16(27)28/h5-8,14
    -15H,2-4,9-10H2,1H3,(H,24
    ,29)(H,27,28)(H,31,32)(H5
    ,22,23,25,26,30)/t14-,15+
    /m0/s1;
    GEZLAVXTPLTVRU-LSDHHAIUSA-N    		 CSC(CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O
    )NC(CCC(=O)O)C(=O)O; CS[CH](CCCC1=C(N)N=
    C(N)NC1=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)
    C(O)=O; CS[C@H](CCCC1=C(N=C(NC1=O)N)N)c2
    ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O; CS
    [C@H](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2)C(
    =O)N[C@@H](CCC(O)=O)C(O)=O; O=C1C(=C(N=C
    (N)N1)N)CCCC(SC)c2ccc(C(=O)NC(C(=O)O)CCC
    (=O)O)cc2    		 N-({4-[(1R)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid
    18010
    DY    		 19 Dy InChI=1S/Dy/q+2;
    BHPQYMZQTOCNFJ-UHFFFAOYSA-N    		 [Dy++]; [Dy+2] DYSPROSIUM ION
    18011
    DY1
    CHEMBL4229054    		 2 C24 H23 F4 N O4 S InChI=1S/C24H23F4NO4S/c1-
    13(14-6-8-16(9-7-14)24(26
    ,27)28)29-22-15(10-21(30)
    31)4-3-5-18(22)19-11-17(2
    5)12-20(23(19)29)34(2,32)
    33/h6-9,11-13,15H,3-5,10H
    2,1-2H3,(H,30,31)/t13-,15
    +/m1/s1;
    KSSMIJUMUAANAX-HIFRSBDPSA-N    		 CC(c1ccc(cc1)C(F)(F)F)n2c3c(cc(cc3S(=O)(
    =O)C)F)c4c2C(CCC4)CC(=O)O; C[CH](n1c2[CH
    ](CCCc2c3cc(F)cc(c13)[S](C)(=O)=O)CC(O)=
    O)c4ccc(cc4)C(F)(F)F; C[C@@H](n1c2[C@@H]
    (CCCc2c3cc(F)cc(c13)[S](C)(=O)=O)CC(O)=O
    )c4ccc(cc4)C(F)(F)F; C[C@H](c1ccc(cc1)C(
    F)(F)F)n2c3c(cc(cc3S(=O)(=O)C)F)c4c2[C@@
    H](CCC4)CC(=O)O; c4c(S(C)(=O)=O)c2c(c1c(
    C(CC(O)=O)CCC1)n2C(C)c3ccc(cc3)C(F)(F)F)
    cc4F    		 [(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
    18012
    DY2
    CHEMBL3741741
    ZINC000146824773    		 2 C23 H17 F3 N2 O3 InChI=1S/C23H17F3N2O3/c1-
    13-21(28-20-10-18(30-2)7-
    8-19(20)22(13)29)16-9-15(
    11-27-12-16)14-3-5-17(6-4
    -14)31-23(24,25)26/h3-12H
    ,1-2H3,(H,28,29);
    ZZCQNODHORIHJA-UHFFFAOYSA-N    		 Cc1c(c2ccc(cc2nc1c3cc(cnc3)c4ccc(cc4)OC(
    F)(F)F)OC)O; COc1ccc2c(O)c(C)c(nc2c1)c3c
    ncc(c3)c4ccc(OC(F)(F)F)cc4    		 7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol
    18013
    DY3
    CHEMBL4519240    		 4 C15 H21 N3 O S InChI=1S/C15H21N3OS/c1-10
    -8-13(9-11(2)12(10)3)18-1
    4(6-5-7-19)16-17-15(18)20
    -4/h8-9,19H,5-7H2,1-4H3;
    WLYAKMVSMAFGQO-UHFFFAOYSA-N    		 CSc1nnc(CCCO)n1c2cc(C)c(C)c(C)c2; Cc1cc(
    cc(c1C)C)n2c(nnc2SC)CCCO    		 3-[5-methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol
    18014
    DY4    		 1 C24 H22 F2 N6 O2 S InChI=1S/C24H22F2N6O2S/c1
    -12-9-20(31-32(12)2)27-17
    -11-16(29-30-23(17)33)14-
    7-8-15(25)22(21(14)26)28-
    24(34)19-10-13-5-3-4-6-18
    (13)35-19/h7-11H,3-6H2,1-
    2H3,(H,28,34)(H,30,33)(H,
    27,29,31);
    ABEMEXKJBCGDPX-UHFFFAOYSA-N    		 Cn1nc(NC2=CC(=NNC2=O)c3ccc(F)c(NC(=O)c4s
    c5CCCCc5c4)c3F)cc1C; C=4C(c3c(c(NC(c2cc1
    c(CCCC1)s2)=O)c(F)cc3)F)=NNC(C=4Nc5nn(C)
    c(c5)C)=O; Cc1cc(nn1C)NC2=CC(=NNC2=O)c3c
    cc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F    		 N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
    18015
    DY5    		 1 C11 H8 F3 N O4 InChI=1S/C11H8F3NO4/c1-5-
    2-3-7-9(10(5)15(17)18)6(1
    6)4-8(19-7)11(12,13)14/h2
    -3,8H,4H2,1H3/t8-/m0/s1;
    KKSLSIQCLLMHCM-QMMMGPOBSA-N    		 Cc1ccc2O[CH](CC(=O)c2c1[N+]([O-])=O)C(F)
    (F)F; Cc1ccc2c(c1[N+](=O)[O-])C(=O)CC(O2
    )C(F)(F)F; Cc1ccc2c(c1[N+](=O)[O-])C(=O)
    C[C@H](O2)C(F)(F)F; Cc1ccc2O[C@@H](CC(=O
    )c2c1[N+]([O-])=O)C(F)(F)F    		 (2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one
    18016
    DY6
    CHEMBL523395
    DB07691
    ZINC000013261360    		 2 C23 H20 N2 O5 S InChI=1S/C23H20N2O5S/c26-
    22(24-21-11-4-3-10-20(21)
    23(27)28)17-8-5-9-19(14-1
    7)31(29,30)25-13-12-16-6-
    1-2-7-18(16)15-25/h1-11,1
    4H,12-13,15H2,(H,24,26)(H
    ,27,28);
    GYILVHHTCYNIOS-UHFFFAOYSA-N    		 c1ccc2c(c1)CCN(C2)S(=O)(=O)c3cccc(c3)C(=
    O)Nc4ccccc4C(=O)O; O=C(O)c1ccccc1NC(=O)c
    2cc(ccc2)S(=O)(=O)N4Cc3c(cccc3)CC4; c1cc
    c2c(c1)CC[N@@](C2)S(=O)(=O)c3cccc(c3)C(=
    O)Nc4ccccc4C(=O)O; OC(=O)c1ccccc1NC(=O)c
    2cccc(c2)[S](=O)(=O)N3CCc4ccccc4C3    		 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid
    18017
    DY7    		 2 C11 H11 Br2 N4 InChI=1S/C11H10Br2N4/c1-6
    -2-10(17-11(14)15-6)16-9-
    4-7(12)3-8(13)5-9/h2-5H,1
    H3,(H3,14,15,16,17)/p+1;
    KGGBAZUXVZBIGO-UHFFFAOYSA-O    		 Cc1cc(Nc2cc(Br)cc(Br)c2)nc(N)[nH+]1; Cc1
    cc(nc([nH+]1)N)Nc2cc(cc(c2)Br)Br; c1(C)c
    c(nc([nH+]1)N)Nc2cc(cc(c2)Br)Br    		 2-amino-4-[(3,5-dibromophenyl)amino]-6-methylpyrimidin-1-ium
    18018
    DY8    		 2 C10 H17 N3 O3 InChI=1S/C10H15N3O3/c14-1
    0(15)9(5-8-6-11-7-12-8)13
    -1-3-16-4-2-13/h6-7,9H,1-
    5H2,(H,11,12)(H,14,15)/p+
    2/t9-/m0/s1;
    JPWIPIHZQZQXRJ-VIFPVBQESA-P    		 OC(=O)[C@H](Cc1[nH]c[nH+]c1)[NH+]2CCOCC2
    ; c1c([nH]c[nH+]1)C[C@@H](C(=O)O)[NH+]2C
    COCC2; c1c([nH]c[nH+]1)CC(C(=O)O)[NH+]2C
    COCC2; OC(=O)[CH](Cc1[nH]c[nH+]c1)[NH+]2
    CCOCC2    		 Morpholinohistidine
    18019
    DY9
    CHEMBL2164974
    ZINC000035965178    		 7 C18 H12 O6 InChI=1S/C18H12O6/c1-18-1
    6(23)7-5-9(20)12-10-6(3-2
    -4-8(10)19)14(21)13(12)11
    (7)15(22)17(18)24-18/h2-5
    ,15,17,19-20,22H,1H3/t15-
    ,17+,18-/m1/s1;
    CXDDSWUAYSPFRJ-BPQIPLTHSA-N    		 C[C]12O[CH]1[CH](O)c3c(cc(O)c4c5c(O)cccc
    5C(=O)c34)C2=O; CC12C(O1)C(c3c(cc(c-4c3C
    (=O)c5c4c(ccc5)O)O)C2=O)O; C[C@]12O[C@H]
    1[C@H](O)c3c(cc(O)c4c5c(O)cccc5C(=O)c34)
    C2=O; C[C@@]12[C@@H](O1)[C@@H](c3c(cc(c-
    4c3C(=O)c5c4c(ccc5)O)O)C2=O)O    		 Fluostatin C
    18020
    DYA    		 1 C4 H5 N O4 InChI=1S/C4H5NO4/c5-2(4(8
    )9)1-3(6)7/h1H,5H2,(H,6,7
    )(H,8,9)/b2-1-;
    ABZHGLSYGDUSDL-UPHRSURJSA-N    		 C(=C(/C(=O)O)\N)\C(=O)O; C(=C(C(=O)O)N)C
    (=O)O; NC(=CC(O)=O)C(O)=O; N\C(=C/C(O)=O
    )C(O)=O    		 DIDEHYDROASPARTATE
    18021
    DYB
    DB02308    		 1 C6 H15 B N O3 InChI=1S/C6H14BNO3/c8-3-1
    -2-4-9-7-10-5-6-11-7/h1-6
    ,8H2/p+1;
    KTZDASPSWBAPAR-UHFFFAOYSA-O    		 O(B1OCCO1)CCCC[NH3+]; B1(OCCO1)OCCCC[NH3
    +]; [NH3+]CCCCOB1OCCO1    		 4-(1,3,2-DIOXABOROLAN-2-YLOXY)BUTAN-1-AMINIUM
    18022
    DYC
    CHEMBL4556305
    ZINC000000192232    		 2 C11 H7 Br N2 S InChI=1S/C11H7BrN2S/c12-9
    -3-1-8(2-4-9)10-7-15-11-1
    3-5-6-14(10)11/h1-7H;
    LVDOGHLCDFUJNK-UHFFFAOYSA-N    		 c1cc(ccc1c2csc3n2ccn3)Br; Brc1ccc(cc1)c2
    csc3nccn23    		 3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole
    18023
    DYD
    ZINC000000388717    		 5 C6 H14 O2 InChI=1S/C6H14O2/c1-5(7)3
    -4-6(2)8/h5-8H,3-4H2,1-2H
    3/t5-,6-/m0/s1;
    OHMBHFSEKCCCBW-WDSKDSINSA-N    		 C[C@H](O)CC[C@H](C)O; C[CH](O)CC[CH](C)O
    ; CC(CCC(C)O)O; C[C@@H](CC[C@H](C)O)O    		 (2S,5S)-hexane-2,5-diol
    18024
    DYF    		 3 C19 H36 N3 O8 P InChI=1S/C19H36N3O8P/c1-4
    -5-6-7-8-9-15(23)20-12-13
    -21-16(24)10-11-22-18(26)
    17(25)19(2,3)14-30-31(27,
    28)29/h8-9,17,25H,4-7,10-
    14H2,1-3H3,(H,20,23)(H,21
    ,24)(H,22,26)(H2,27,28,29
    )/b9-8+/t17-/m0/s1;
    KFHBREMVHHVYJE-IJDCCNJMSA-N    		 CCCCCC=CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)C
    OP(=O)(O)O)O; CCCCC\C=C\C(=O)NCCNC(=O)CC
    NC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O; CCCC
    CC=CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)
    CO[P](O)(O)=O; CCCCC/C=C/C(=O)NCCNC(=O)C
    CNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O    		 [(3~{R})-2,2-dimethyl-4-[[3-[2-[[(~{E})-oct-2-enoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
    18025
    DYG
    DB04686
    ZINC000058632479    		 0 C15 H15 N3 O6 InChI=1S/C15H15N3O6/c16-1
    0(6-12(20)21)14-17-11(15(
    24)18(14)7-13(22)23)5-8-1
    -3-9(19)4-2-8/h1-5,10,19H
    ,6-7,16H2,(H,20,21)(H,22,
    23)/b11-5-/t10-/m0/s1;
    PGTRRWBPGBMHIF-QIMWGGGBSA-N    		 c1cc(ccc1\C=C/2\C(=O)N(C(=N2)[C@H](CC(=O
    )O)N)CC(=O)O)O; O=C(O)CC(N)C1=N/C(C(=O)N
    1CC(=O)O)=C\c2ccc(O)cc2; N[CH](CC(O)=O)C
    1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O; N[C@@
    H](CC(O)=O)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1
    CC(O)=O; c1cc(ccc1C=C2C(=O)N(C(=N2)C(CC(
    =O)O)N)CC(=O)O)O    		 (3S)-3-amino-3-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-imidazol-2-yl]propanoic acid;
    CHROMOPHORE (ASP-TYR-GLY)
    18026
    DYH
    CHEMBL221142
    ZINC000028604440    		 7 C12 H20 N2 O7 InChI=1S/C12H20N2O7/c1-14
    -8-6(15)4-20-7-3-12(11(18
    )19,21-9(7)8)2-5(13)10(16
    )17/h5-9,14-15H,2-4,13H2,
    1H3,(H,16,17)(H,18,19)/t5
    -,6+,7+,8+,9-,12+/m0/s1;
    YUSZFKPLFIQTGF-FDNSHYBFSA-N    		 O=C(O)C(N)CC2(OC1C(OCC(O)C1NC)C2)C(=O)O;
    CN[C@@H]1[C@H](O)CO[C@@H]2C[C@@](C[C@H]
    (N)C(O)=O)(O[C@H]12)C(O)=O; CN[C@@H]1[C@
    @H](CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H](C(
    =O)O)N)C(=O)O)O; CNC1C(COC2C1OC(C2)(CC(C
    (=O)O)N)C(=O)O)O; CN[CH]1[CH](O)CO[CH]2C
    [C](C[CH](N)C(O)=O)(O[CH]12)C(O)=O    		 (2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid
    18027
    DYJ    		 0 C10 H13 N O5 InChI=1S/C10H13NO5/c1-6(5
    -8(12)10(15)16)11-4-2-3-7
    (11)9(13)14/h5,7H,2-4H2,1
    H3,(H,13,14)(H,15,16)/b6-
    5+/t7-/m0/s1;
    BJLIRDLXPUFPLT-XPPMVYLVSA-N    		 CC(=CC(=O)C(O)=O)N1CCC[CH]1C(O)=O; CC(=C
    \C(=O)C(O)=O)/N1CCC[C@H]1C(O)=O; O=C(C1N
    (/C(C)=C/C(C(=O)O)=O)CCC1)O; CC(=CC(=O)C
    (=O)O)N1CCCC1C(=O)O; C/C(=C\C(=O)C(=O)O)
    /N1CCC[C@H]1C(=O)O    		 1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline
    18028
    DYK
    CHEMBL3421972
    ZINC000231374352    		 2 C24 H26 N6 O2 InChI=1S/C24H26N6O2/c1-30
    -11-7-16(8-12-30)32-17-3-
    4-21(23(13-17)31-2)29-24-
    26-10-6-20(28-24)19-14-27
    -22-15-25-9-5-18(19)22/h3
    -6,9-10,13-16,27H,7-8,11-
    12H2,1-2H3,(H,26,28,29);
    FTZQWKAIKYEWPM-UHFFFAOYSA-N    		 COc1cc(OC2CCN(C)CC2)ccc1Nc3nccc(n3)c4c[n
    H]c5cnccc45; O(c4ccc(Nc3nc(c2c1ccncc1nc2
    )ccn3)c(OC)c4)C5CCN(C)CC5; CN1CCC(CC1)Oc
    2ccc(c(c2)OC)Nc3nccc(n3)c4c[nH]c5c4ccnc5    		 N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
    18029
    DYL
    CHEMBL554311
    ZINC000001571335    		 0 C5 H9 N O2 InChI=1S/C5H9NO2/c1-2-3-4
    (6)5(7)8/h2,4H,1,3,6H2,(H
    ,7,8)/t4-/m1/s1;
    WNNNWFKQCKFSDK-SCSAIBSYSA-N    		 C=CCC(C(=O)O)N; N[C@H](CC=C)C(O)=O; C=CC
    [C@H](C(=O)O)N; N[CH](CC=C)C(O)=O; O=C(O
    )C(N)C/C=C    		 (2R)-2-aminopent-4-enoic acid
    18030
    DYM
    ZINC000058632480    		 1 C11 H17 N O8 InChI=1S/C11H17NO8/c1-5(1
    4)12-9-7(16)2-8(10(17)18)
    20-11(9)19-4-6(15)3-13/h2
    ,6-7,9,11,13,15-16H,3-4H2
    ,1H3,(H,12,14)(H,17,18)/t
    6-,7+,9-,11-/m1/s1;
    HEEZEJCEFZJVGN-YRCORFKGSA-N    		 C(C1=CC(C(C(O1)OCC(CO)O)NC(C)=O)O)(=O)O;
    CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1OC[C@
    H](O)CO)C(O)=O; CC(=O)NC1C(C=C(OC1OCC(CO
    )O)C(=O)O)O; CC(=O)N[C@@H]1[C@H](C=C(O[C
    @H]1OC[C@@H](CO)O)C(=O)O)O; CC(=O)N[CH]1
    [CH](O)C=C(O[CH]1OC[CH](O)CO)C(O)=O    		 (2R)-2,3-dihydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid;
    6-(2,3-DIHYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID;
    2,3-DIHYDROXYPROPYL ETHER MIMETIC;
    (2R)-2,3-dihydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid;
    (2R)-2,3-dihydroxypropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid;
    (2R)-2,3-dihydroxypropyl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid
    18031
    DYN
    ZINC000198010166    		 2 C30 H47 N10 O17 P3 InChI=1S/C30H47N10O17P3/c
    1-50-25-24(57-59(46,47)52
    -7-3-2-5-41)20(55-29(25)4
    0-16-36-23-27(40)37-30(32
    )38-28(23)43)14-54-60(48,
    49)56-19-12-39(10-17-9-33
    -22-21(17)34-15-35-26(22)
    31)11-18(19)13-53-58(44,4
    5)51-8-4-6-42/h9,15-16,18
    -20,24-25,29,33,41-42H,2-
    8,10-14H2,1H3,(H,44,45)(H
    ,46,47)(H,48,49)(H2,31,34
    ,35)(H3,32,37,38,43)/t18-
    ,19+,20-,24-,25-,29-/m1/s
    1;
    QYBAOMLZOZKJGY-BLRDUOQJSA-N    		 CO[CH]1[CH](O[P](O)(=O)OCCCCO)[CH](CO[P]
    (O)(=O)O[CH]2CN(C[CH]2CO[P](O)(=O)OCCCO)
    Cc3c[nH]c4c(N)ncnc34)O[CH]1n5cnc6C(=O)NC
    (=Nc56)N; COC1C(C(OC1n2cnc3c2N=C(NC3=O)N
    )COP(=O)(O)OC4CN(CC4COP(=O)(O)OCCCO)Cc5c
    [nH]c6c5ncnc6N)OP(=O)(O)OCCCCO; CO[C@@H]
    1[C@H](O[P](O)(=O)OCCCCO)[C@@H](CO[P](O)
    (=O)O[C@H]2CN(C[C@@H]2CO[P](O)(=O)OCCCO)
    Cc3c[nH]c4c(N)ncnc34)O[C@H]1n5cnc6C(=O)N
    C(=Nc56)N; CO[C@@H]1[C@@H]([C@H](O[C@H]1
    n2cnc3c2N=C(NC3=O)N)CO[P@](=O)(O)O[C@H]4
    C[N@@](C[C@@H]4CO[P@@](=O)(O)OCCCO)Cc5c[
    nH]c6c5ncnc6N)O[P@](=O)(O)OCCCCO; O=P(OC
    CCO)(O)OCC6CN(Cc2c1ncnc(N)c1nc2)CC6OP(=O
    )(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)C(OC)C5OP
    (=O)(OCCCCO)O
    18032
    DYO
    CHEMBL5221237    		 2 C28 H29 Cl N8 O3 InChI=1S/C28H29ClN8O3/c1-
    35-25(19-4-2-18(13-30)3-5
    -19)23-24(33-35)27(38)37(
    16-31-23)15-28(39)8-10-36
    (11-9-28)14-21-7-6-20(12-
    22(21)29)26-32-17-40-34-2
    6/h2-7,12,16-17,39H,8-11,
    13-15,30H2,1H3;
    SUBLUDSEMODLLX-UHFFFAOYSA-N    		 Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)
    c5nocn5)C=Nc2c1c6ccc(CN)cc6; Cn1c(c2c(n1
    )C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl)c5
    ncon5)O)c6ccc(cc6)CN    		 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-pyrazolo[4,3-d]pyrimidin-7-one
    18033
    DYP
    ZINC000016052359    		 0 C22 H28 N8 O InChI=1S/C22H28N8O/c1-2-1
    8(31)15-7-9-30(10-8-15)13
    -14-3-5-16(6-4-14)25-11-1
    7-12-26-21-19(27-17)20(23
    )28-22(24)29-21/h3-6,12,1
    5,25H,2,7-11,13H2,1H3,(H4
    ,23,24,26,28,29);
    DOEVVOHGRLMSRO-UHFFFAOYSA-N    		 CCC(=O)C1CCN(CC1)Cc2ccc(cc2)NCc3cnc4c(n3
    )c(nc(n4)N)N; O=C(C4CCN(Cc3ccc(NCc1nc2c(
    nc1)nc(nc2N)N)cc3)CC4)CC; CCC(=O)C1CCN(C
    C1)Cc2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2    		 1-[1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZYL)PIPERIDIN-4-YL]PROPAN-1-ONE
    18034
    DYQ    		 2 C21 H17 N5 O3 InChI=1S/C21H17N5O3/c1-25
    -16-11-15(16)21(29,20(25)
    28)8-7-12-4-2-5-13(10-12)
    26-19-14(6-3-9-23-19)17(2
    4-26)18(22)27/h2-6,9-10,1
    5-16,29H,11H2,1H3,(H2,22,
    27)/t15-,16+,21-/m0/s1;
    GMAWUPHGBKLOEK-MRUHUIDDSA-N    		 O=C1N(C)C2CC2C1(O)C#Cc1cc(ccc1)n1nc(c2cc
    cnc21)C(N)=O; CN1[C@@H]2C[C@@H]2[C@](C1=
    O)(C#Cc3cccc(c3)n4c5c(cccn5)c(n4)C(=O)N)
    O; CN1[CH]2C[CH]2[C](O)(C#Cc3cccc(c3)n4n
    c(C(N)=O)c5cccnc45)C1=O; CN1[C@@H]2C[C@@
    H]2[C@@](O)(C#Cc3cccc(c3)n4nc(C(N)=O)c5c
    ccnc45)C1=O; CN1C2CC2C(C1=O)(C#Cc3cccc(c
    3)n4c5c(cccn5)c(n4)C(=O)N)O    		 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
    18035
    DYR    		 1 C21 H14 Cl N3 O InChI=1S/C21H14ClN3O/c22-
    17-9-5-6-14(12-23)21(17)2
    4-20(26)13-25-18-10-3-1-7
    -15(18)16-8-2-4-11-19(16)
    25/h1-11H,13H2,(H,24,26);
    ZDAKKNHUWVTCRS-UHFFFAOYSA-N    		 c1ccc2c(c1)c3ccccc3n2CC(=O)Nc4c(cccc4Cl)
    C#N; Clc1cccc(C#N)c1NC(=O)Cn2c3ccccc3c4c
    cccc24    		 2-carbazol-9-yl-N-(2-chloranyl-6-cyano-phenyl)ethanamide
    18036
    DYS    		 0 C11 H16 N2 O4 S InChI=1S/C11H16N2O4S/c12-
    2-1-6-3-8(14)10(15)9(4-6)
    18-5-7(13)11(16)17/h3-4,7
    ,14-15H,1-2,5,12-13H2,(H,
    16,17)/t7-/m0/s1;
    BZYHBWCVRKSWDB-ZETCQYMHSA-N    		 c1c(cc(c(c1O)O)SCC(C(=O)O)N)CCN; NCCc1cc
    (O)c(O)c(SC[CH](N)C(O)=O)c1; c1c(cc(c(c1
    O)O)SC[C@@H](C(=O)O)N)CCN; NCCc1cc(O)c(O
    )c(SC[C@H](N)C(O)=O)c1; O=C(O)C(N)CSc1cc
    (cc(O)c1O)CCN    		 S-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]-L-cysteine
    18037
    DYT
    ZINC000001571549    		 2 C6 H7 Cl N2 O2 InChI=1S/C6H7ClN2O2/c7-5(
    6(10)11)1-4-2-8-3-9-4/h2-
    3,5H,1H2,(H,8,9)(H,10,11)
    /t5-/m0/s1;
    JZLQYMHAXPPICX-YFKPBYRVSA-N    		 OC(=O)[CH](Cl)Cc1[nH]cnc1; OC(=O)[C@@H](
    Cl)Cc1[nH]cnc1; c1c([nH]cn1)CC(C(=O)O)Cl
    ; c1c([nH]cn1)C[C@@H](C(=O)O)Cl    		 (2~{S})-2-chloranyl-3-(1~{H}-imidazol-5-yl)propanoic acid
    18038
    DYU
    ZINC000004176129    		 2 C22 H23 N3 O S InChI=1S/C22H23N3OS/c1-13
    -5-8-20(16(4)9-13)25-21(1
    8-11-27-12-19(18)24-25)23
    -22(26)17-7-6-14(2)15(3)1
    0-17/h5-10H,11-12H2,1-4H3
    ,(H,23,26);
    FJKKXWLUKJOWNU-UHFFFAOYSA-N    		 Cc1ccc(n2nc3CSCc3c2NC(=O)c4ccc(C)c(C)c4)
    c(C)c1; Cc1ccc(c(c1)C)n2c(c3c(n2)CSC3)NC
    (=O)c4ccc(c(c4)C)C    		 ~{N}-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethyl-benzamide
    18039
    DYV
    CHEMBL4796034    		 4 C29 H24 Cl N5 O6 InChI=1S/C29H24ClN5O6/c1-
    41-23-10-4-7-19(24(23)36)
    25-31-32-29-34(27(38)18-6
    -2-3-8-21(18)35(25)29)15-
    17-12-11-16(14-20(17)30)2
    6(37)33-13-5-9-22(33)28(3
    9)40/h2-4,6-8,10-12,14,22
    ,36H,5,9,13,15H2,1H3,(H,3
    9,40)/t22-/m0/s1;
    SUGSJIDJUCFQEX-QFIPXVFZSA-N    		 COc1cccc(c1O)c2nnc3N(Cc4ccc(cc4Cl)C(=O)N
    5CCC[CH]5C(O)=O)C(=O)c6ccccc6n23; COc1cc
    cc(c1O)c2nnc3n2-c4ccccc4C(=O)N3Cc5ccc(cc
    5Cl)C(=O)N6CCC[C@H]6C(=O)O; COc1cccc(c1O
    )c2nnc3N(Cc4ccc(cc4Cl)C(=O)N5CCC[C@H]5C(
    O)=O)C(=O)c6ccccc6n23; c1ccc2c(c1)n5c(N(
    C2=O)Cc3c(cc(cc3)C(=O)N4CCCC4C(O)=O)Cl)n
    nc5c6cccc(c6O)OC; COc1cccc(c1O)c2nnc3n2-
    c4ccccc4C(=O)N3Cc5ccc(cc5Cl)C(=O)N6CCCC6
    C(=O)O    		 1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline
    18040
    DYW
    ZINC000005134625    		 0 C9 H14 N2 O5 InChI=1S/C9H14N2O5/c10-5(
    4-7(12)13)8(14)11-3-1-2-6
    (11)9(15)16/h5-6H,1-4,10H
    2,(H,12,13)(H,15,16)/t5-,
    6-/m0/s1;
    UKGGPJNBONZZCM-WDSKDSINSA-N    		 N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O;
    C1CC(N(C1)C(=O)C(CC(=O)O)N)C(=O)O; C1C[C
    @H](N(C1)C(=O)[C@H](CC(=O)O)N)C(=O)O; N[
    CH](CC(O)=O)C(=O)N1CCC[CH]1C(O)=O    		 (2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxylic acid
    18041
    DYX
    ZINC000003009451    		 5 C24 H24 Cl N3 O4 S InChI=1S/C24H24ClN3O4S/c1
    -32-19-10-8-18(9-11-19)28
    -22(20-14-33(30,31)15-21(
    20)27-28)26-23(29)24(12-2
    -3-13-24)16-4-6-17(25)7-5
    -16/h4-11H,2-3,12-15H2,1H
    3,(H,26,29);
    DDCUCVXSGYHWRJ-UHFFFAOYSA-N    		 COc1ccc(cc1)n2c(c3c(n2)CS(=O)(=O)C3)NC(=
    O)C4(CCCC4)c5ccc(cc5)Cl; COc1ccc(cc1)n2n
    c3C[S](=O)(=O)Cc3c2NC(=O)C4(CCCC4)c5ccc(
    Cl)cc5    		 1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide
    18042
    DYY
    CHEMBL1090777
    DB07692    		 4 C18 H18 F2 N2 O6 S2 InChI=1S/C18H18F2N2O6S2/c
    19-14-2-1-3-15(20)18(14)3
    0(25,26)22-8-6-21(7-9-22)
    29(23,24)13-4-5-16-17(12-
    13)28-11-10-27-16/h1-5,12
    H,6-11H2;
    SHWNKRPMUBFWKE-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)S(=O)(=O)N2CCN(CC2)S(=O)(=
    O)c3ccc4c(c3)OCCO4)F; Fc1cccc(F)c1S(=O)(
    =O)N2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3; Fc
    1cccc(F)c1[S](=O)(=O)N2CCN(CC2)[S](=O)(=
    O)c3ccc4OCCOc4c3    		 1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
    18043
    DYZ
    CHEMBL1721265
    ZINC000003886299    		 1 C14 H14 N4 O2 InChI=1S/C14H14N4O2/c1-2-
    17-9-15-12-11(17)13(19)16
    -14(20)18(12)8-10-6-4-3-5
    -7-10/h3-7,9H,2,8H2,1H3,(
    H,16,19,20);
    XEPOHOPPWDSWQR-UHFFFAOYSA-N    		 CCn1cnc2c1C(=O)NC(=O)N2Cc3ccccc3; CCn1cn
    c2N(Cc3ccccc3)C(=O)NC(=O)c12    		 7-ethyl-3-(phenylmethyl)purine-2,6-dione
    18044
    DZ
    ZINC000263620573    		 0 C10 H14 N3 O9 P InChI=1S/C10H14N3O9P/c11-
    9-5(13(16)17)1-4(10(15)12
    -9)7-2-6(14)8(22-7)3-21-2
    3(18,19)20/h1,6-8,14H,2-3
    H2,(H3,11,12,15)(H2,18,19
    ,20)/t6-,7+,8+/m0/s1;
    IUUXEDXPTYNSEU-XLPZGREQSA-N    		 C1[C@@H]([C@H](O[C@H]1C2=CC(=C(NC2=O)N)[
    N+](=O)[O-])COP(=O)(O)O)O; NC1=C(C=C([CH
    ]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N1)
    [N+]([O-])=O; NC1=C(C=C([C@H]2C[C@H](O)[
    C@@H](CO[P](O)(O)=O)O2)C(=O)N1)[N+]([O-]
    )=O; C1C(C(OC1C2=CC(=C(NC2=O)N)[N+](=O)[
    O-])COP(=O)(O)O)O    		 [(2~{R},3~{S},5~{R})-5-(6-azanyl-5-nitro-2-oxidanylidene-1~{H}-pyridin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    18045
    DZ0
    CHEMBL3818084
    ZINC000137817655    		 1 C23 H25 N O2 InChI=1S/C23H25NO2/c1-26-
    21-7-8-22-19(15-21)14-20(
    23(22)25)13-17-9-11-24(12
    -10-17)16-18-5-3-2-4-6-18
    /h2-8,13,15,17H,9-12,14,1
    6H2,1H3/b20-13+;
    CNIWTTNRVIMZIP-DEDYPNTBSA-N    		 COc1ccc2c(CC(=CC3CCN(CC3)Cc4ccccc4)C2=O)
    c1; COc1ccc2c(c1)CC(=CC3CCN(CC3)Cc4ccccc
    4)C2=O; COc1ccc2c(c1)C/C(=C\C3CCN(CC3)Cc
    4ccccc4)/C2=O; COc1ccc2c(CC(=C/C3CCN(CC3
    )Cc4ccccc4)\C2=O)c1    		 (2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one
    18046
    DZ1
    CHEMBL489657
    DB07693
    ZINC000040949497    		 2 C15 H13 Br2 N O2 InChI=1S/C15H13Br2NO2/c1-
    8-4-3-5-9(2)13(8)15(20)18
    -10-6-11(16)14(19)12(17)7
    -10/h3-7,19H,1-2H3,(H,18,
    20);
    IFECSMFQARKPSU-UHFFFAOYSA-N    		 Brc1cc(cc(Br)c1O)NC(=O)c2c(cccc2C)C; Cc1
    cccc(C)c1C(=O)Nc2cc(Br)c(O)c(Br)c2; Cc1c
    ccc(c1C(=O)Nc2cc(c(c(c2)Br)O)Br)C    		 N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide
    18047
    DZ2
    CHEMBL489285
    DB07694
    ZINC000032116602    		 2 C13 H7 Br2 Cl2 N O2 InChI=1S/C13H7Br2Cl2NO2/c
    14-9-4-7(5-10(15)12(9)19)
    18-13(20)8-3-6(16)1-2-11(
    8)17/h1-5,19H,(H,18,20);
    IFLWCZRMFPKYBN-UHFFFAOYSA-N    		 Brc1cc(cc(Br)c1O)NC(=O)c2cc(Cl)ccc2Cl; O
    c1c(Br)cc(NC(=O)c2cc(Cl)ccc2Cl)cc1Br; c1
    cc(c(cc1Cl)C(=O)Nc2cc(c(c(c2)Br)O)Br)Cl    		 2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide
    18048
    DZ3
    CHEMBL453137
    DB07695
    ZINC000040845789    		 2 C15 H13 Br2 N O3 InChI=1S/C15H13Br2NO3/c1-
    7-3-9(4-8(2)13(7)19)15(21
    )18-10-5-11(16)14(20)12(1
    7)6-10/h3-6,19-20H,1-2H3,
    (H,18,21);
    HHFKUQZPNITQLU-UHFFFAOYSA-N    		 Cc1cc(cc(c1O)C)C(=O)Nc2cc(c(c(c2)Br)O)Br
    ; Cc1cc(cc(C)c1O)C(=O)Nc2cc(Br)c(O)c(Br)
    c2; Brc1cc(cc(Br)c1O)NC(=O)c2cc(c(O)c(c2
    )C)C    		 N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide
    18049
    DZ4
    ZINC000032016786    		 125 C10 H17 N6 O11 P3 InChI=1S/C10H17N6O11P3/c1
    1-9-8-10(13-3-12-9)16(4-1
    4-8)7-1-5(17)6(26-7)2-25-
    28(18,19)15-29(20,21)27-3
    0(22,23)24/h3-7,17H,1-2H2
    ,(H2,11,12,13)(H2,22,23,2
    4)(H3,15,18,19,20,21)/t5-
    ,6+,7+/m0/s1;
    WKIPJDSLGCBQCU-RRKCRQDMSA-N    		 O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1
    c(ncnc12)N)CC3O; Nc1ncnc2n(cnc12)[CH]3C[
    CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O
    )(O)=O)O3; c1nc(c2c(n1)n(cn2)[C@H]3C[C@@
    H]([C@H](O3)CO[P@@](=O)(N[P@@](=O)(O)OP(
    =O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C@H]3C[C
    @H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P]
    (O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CC(C(O3
    )COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)N    		 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine
    18050
    DZ5
    CHEMBL3221930
    ZINC000100902433    		 1 C9 H7 F O2 S InChI=1S/C9H7FO2S/c10-7-3
    -1-6(2-4-7)5-8(13)9(11)12
    /h1-5,13H,(H,11,12)/b8-5-;
    IBSBBUUSPOCCFV-YVMONPNESA-N    		 c1cc(ccc1/C=C(/C(=O)O)\S)F; OC(=O)C(S)=C
    c1ccc(F)cc1; O=C(O)\C(=C\c1ccc(cc1)F)S;
    c1cc(ccc1C=C(C(=O)O)S)F; OC(=O)\C(S)=C\c
    1ccc(F)cc1    		 (2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid
    18051
    DZ6    		 1 C36 H37 N7 O InChI=1S/C36H37N7O/c1-24(
    2)28-18-30(20-32(19-28)42
    -16-14-41(4)15-17-42)40-3
    6(44)33-7-5-6-26(25(33)3)
    10-13-31-21-39-35-22-38-3
    4(23-43(31)35)27-8-11-29(
    37)12-9-27/h5-9,11-12,18-
    24H,14-17,37H2,1-4H3,(H,4
    0,44);
    VBGZPGTYAGJBAX-UHFFFAOYSA-N    		 CC(C)c1cc(NC(=O)c2cccc(C#Cc3cnc4cnc(cn34
    )c5ccc(N)cc5)c2C)cc(c1)N6CCN(C)CC6; Cc1c
    (cccc1C(=O)Nc2cc(cc(c2)N3CCN(CC3)C)C(C)C
    )C#Cc4cnc5n4cc(nc5)c6ccc(cc6)N    		 3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide
    18052
    DZ7
    CHEMBL168938
    ZINC000000597028    		 1 C24 H27 N O3 InChI=1S/C24H27NO3/c1-27-
    22-14-19-13-20(24(26)21(1
    9)15-23(22)28-2)12-17-8-1
    0-25(11-9-17)16-18-6-4-3-
    5-7-18/h3-7,12,14-15,17H,
    8-11,13,16H2,1-2H3/b20-12
    +;
    LPMOTUSFDTTWJL-UDWIEESQSA-N    		 COc1cc2c(cc1OC)C(=O)C(=CC3CCN(CC3)Cc4ccc
    cc4)C2; COc1cc2CC(=CC3CCN(CC3)Cc4ccccc4)
    C(=O)c2cc1OC; COc1cc2c(cc1OC)C(=O)/C(=C/
    C3CCN(CC3)Cc4ccccc4)/C2; COc1cc2CC(=C/C3
    CCN(CC3)Cc4ccccc4)\C(=O)c2cc1OC    		 (2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one
    18053
    DZ8
    CHEMBL200001    		 1 C19 H22 F I N6 O2 InChI=1S/C19H22FIN6O2/c1-
    10(2)23-4-3-5-27-15(24-16
    -17(22)25-19(20)26-18(16)
    27)7-11-6-13-14(8-12(11)2
    1)29-9-28-13/h6,8,10,23H,
    3-5,7,9H2,1-2H3,(H2,22,25
    ,26);
    JPPCGDGMQGJGQK-UHFFFAOYSA-N    		 CC(C)NCCCn1c(nc2c1nc(nc2N)F)Cc3cc4c(cc3I
    )OCO4; CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc4c
    (N)nc(F)nc14; Fc1nc2n(c(nc2c(n1)N)Cc3cc4
    OCOc4cc3I)CCCNC(C)C    		 2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE
    18054
    DZ9
    CHEMBL1084955
    ZINC000002488404    		 2 C18 H12 F N3 O S2 InChI=1S/C18H12FN3OS2/c19
    -10-3-1-4-11(9-10)21-17(2
    3)16-15(20)12-6-7-13(22-1
    8(12)25-16)14-5-2-8-24-14
    /h1-9H,20H2,(H,21,23);
    UCTSEHMMSSIODN-UHFFFAOYSA-N    		 Nc1c(sc2nc(ccc12)c3sccc3)C(=O)Nc4cccc(F)
    c4; Fc1cccc(c1)NC(=O)c3sc2nc(ccc2c3N)c4s
    ccc4; c1cc(cc(c1)F)NC(=O)c2c(c3ccc(nc3s2
    )c4cccs4)N    		 3-amino-N-(3-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
    18055
    DZA
    CHEMBL2164243
    ZINC000001532111    		 5 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c1-8(2
    )7-5(9)3-4-6(10)11/h3-4H2
    ,1-2H3,(H,7,9)(H,10,11);
    NOQGZXFMHARMLW-UHFFFAOYSA-N    		 CN(C)NC(=O)CCC(=O)O; CN(C)NC(=O)CCC(O)=O
    ; O=C(NN(C)C)CCC(=O)O    		 DAMINOZIDE
    18056
    DZB
    CHEMBL4517934    		 2 C17 H15 N3 O2 S InChI=1S/C17H15N3O2S/c21-
    16(15-17(22)20-23-19-15)1
    8-11-14(12-7-3-1-4-8-12)1
    3-9-5-2-6-10-13/h1-10,14H
    ,11H2,(H,18,21)(H,20,22);
    UXPRYPMZGKJFSU-UHFFFAOYSA-N    		 Oc1nsnc1C(=O)NCC(c2ccccc2)c3ccccc3; c1cc
    c(cc1)C(CNC(=O)c2c(nsn2)O)c3ccccc3    		 N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide
    18057
    DZC    		 1 C28 H25 F3 N6 O InChI=1S/C28H25F3N6O/c1-1
    9-20(6-7-23-17-33-26-18-3
    2-8-9-37(23)26)4-3-5-25(1
    9)27(38)34-22-14-21(28(29
    ,30)31)15-24(16-22)36-12-
    10-35(2)11-13-36/h3-5,8-9
    ,14-18H,10-13H2,1-2H3,(H,
    34,38);
    MFTCKIGOHVOPIP-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc(NC(=O)c3cccc(C#Cc4cnc5cn
    ccn45)c3C)cc(c2)C(F)(F)F; Cc1c(cccc1C(=O
    )Nc2cc(cc(c2)N3CCN(CC3)C)C(F)(F)F)C#Cc4c
    nc5n4ccnc5    		 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
    18058
    DZD
    ZINC000058632707    		 1 C24 H33 N7 O11 P2 InChI=1S/C24H33N7O11P2/c2
    5-21-18-23(28-10-27-21)31
    (11-29-18)24-20(34)19(33)
    17(42-24)9-41-44(38,39)12
    -43(36,37)40-8-15-6-30(7-
    16(15)32)5-13-2-1-3-14(4-
    13)22(26)35/h1-4,10-11,15
    -17,19-20,24,32-34H,5-9,1
    2H2,(H2,26,35)(H,36,37)(H
    ,38,39)(H2,25,27,28)/t15-
    ,16+,17-,19-,20-,24-/m1/s
    1;
    IMHBNZNABRBOGP-YZOALNMRSA-N    		 c1cc(cc(c1)C(=O)N)CN2CC(C(C2)O)COP(=O)(C
    P(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)
    O; NC(=O)c1cccc(CN2C[CH](O)[CH](CO[P](O)
    (=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3
    O)n4cnc5c(N)ncnc45)C2)c1; c1cc(cc(c1)C(=
    O)N)CN2C[C@@H]([C@H](C2)O)CO[P@@](=O)(C[
    P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O
    3)n4cnc5c4ncnc5N)O)O)O; NC(=O)c1cccc(CN2
    C[C@H](O)[C@@H](CO[P@@](O)(=O)C[P@](O)(=
    O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5
    c(N)ncnc45)C2)c1; O=C(N)c1cc(ccc1)CN2CC(
    O)C(C2)COP(=O)(O)CP(=O)(O)OCC5OC(n4cnc3c
    (ncnc34)N)C(O)C5O    		 5'-O-[(R)-{[(R)-{[(3R,4R)-1-(3-carbamoylbenzyl)-4-hydroxypyrrolidin-3-yl]methoxy}(hydroxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
    18059
    DZE
    DB07696
    ZINC000039275102    		 4 C11 H19 N O5 InChI=1S/C11H19NO5/c1-7(1
    3)8(6-9(14)16-5)12-10(15)
    17-11(2,3)4/h8H,6H2,1-5H3
    ,(H,12,15)/t8-/m0/s1;
    QKEQESWFLCEUCV-QMMMGPOBSA-N    		 COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(C)=O; CC
    (=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C; COC(
    =O)C[CH](NC(=O)OC(C)(C)C)C(C)=O; CC(=O)C
    (CC(=O)OC)NC(=O)OC(C)(C)C; O=C(OC(C)(C)C
    )NC(C(=O)C)CC(=O)OC    		 methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate
    18060
    DZF    		 8 C20 H20 N6 O6 InChI=1S/C20H20N6O6/c21-2
    0-25-16-13(18(30)26-20)7-
    10(9-23-16)8-22-12-3-1-11
    (2-4-12)17(29)24-14(19(31
    )32)5-6-15(27)28/h1-4,7,9
    ,14,22H,5-6,8H2,(H,24,29)
    (H,27,28)(H,31,32)(H3,21,
    23,25,26,30)/t14-/m0/s1;
    NFARHPAOOHOWAL-AWEZNQCLSA-N    		 NC1=NC(=O)c2cc(CNc3ccc(cc3)C(=O)N[C@@H](
    CCC(O)=O)C(O)=O)cnc2N1; NC1=NC(=O)c2cc(C
    Nc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cn
    c2N1; O=C(O)C(NC(=O)c1ccc(cc1)NCc2cnc3NC
    (=NC(=O)c3c2)N)CCC(=O)O; c1cc(ccc1C(=O)N
    [C@@H](CCC(=O)O)C(=O)O)NCc2cc3c(nc2)NC(=
    NC3=O)N; c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)
    O)NCc2cc3c(nc2)NC(=NC3=O)N    		 5-DEAZAFOLIC ACID
    18061
    DZG
    CHEMBL1088762
    DB07697
    ZINC000001380276    		 4 C19 H22 N2 O7 S2 InChI=1S/C19H22N2O7S2/c1-
    26-15-2-4-16(5-3-15)29(22
    ,23)20-8-10-21(11-9-20)30
    (24,25)17-6-7-18-19(14-17
    )28-13-12-27-18/h2-7,14H,
    8-13H2,1H3;
    HMGDKYUJSFVHIY-UHFFFAOYSA-N    		 COc1ccc(cc1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)
    c3ccc4c(c3)OCCO4; O=S(=O)(c1ccc(OC)cc1)N
    2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3; COc1cc
    c(cc1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3
    ccc4OCCOc4c3    		 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
    18062
    DZH
    CHEMBL4278778    		 1 C25 H26 N6 O5 S InChI=1S/C25H26N6O5S/c1-2
    -30-15-26-23-22(30)24(33)
    29-25(34)31(23)14-17-8-6-
    16(7-9-17)13-27-37(35,36)
    19-10-11-20-18(12-19)4-3-
    5-21(32)28-20/h6-12,15,27
    H,2-5,13-14H2,1H3,(H,28,3
    2)(H,29,33,34);
    GUZDPSZLHQZPSV-UHFFFAOYSA-N    		 CCn1cnc2N(Cc3ccc(CN[S](=O)(=O)c4ccc5NC(=
    O)CCCc5c4)cc3)C(=O)NC(=O)c12; CCn1cnc2c1
    C(=O)NC(=O)N2Cc3ccc(cc3)CNS(=O)(=O)c4ccc
    5c(c4)CCCC(=O)N5    		 ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
    18063
    DZI    		 1 C12 H11 N3 O4 InChI=1S/C12H11N3O4/c16-9
    -4-7(5-10(17)11(9)18)12(1
    9)15-14-6-8-2-1-3-13-8/h1
    -6,13,16-18H,(H,15,19)/b1
    4-6+;
    RPKVALFTHLQJDU-MKMNVTDBSA-N    		 c1cc([nH]c1)C=NNC(=O)c2cc(c(c(c2)O)O)O;
    c1cc([nH]c1)/C=N/NC(=O)c2cc(c(c(c2)O)O)O
    ; Oc1cc(cc(O)c1O)C(=O)NN=Cc2[nH]ccc2; Oc
    1cc(cc(O)c1O)C(=O)N\N=C\c2[nH]ccc2    		 3,4,5-tris(oxidanyl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide;
    N-(2-pyrrolidyl)-3,4,5-trihydroxybenzoylhydrazone
    18064
    DZJ
    CHEMBL4207669    		 2 C17 H11 Cl N2 O2 S InChI=1S/C17H11ClN2O2S/c1
    8-11-6-7-13-14(9-11)23-17
    -19-15(21)12(16(22)20(13)
    17)8-10-4-2-1-3-5-10/h1-7
    ,9,21H,8H2;
    LTTZBQUWRGBLKU-UHFFFAOYSA-N    		 c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)C
    l)O; OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(
    Cl)ccc34; c1(ccc2c(c1)SC=4N2C(=O)C(Cc3cc
    ccc3)=C(O)N=4)Cl    		 3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
    18065
    DZK    		 1 C11 H12 O4 S InChI=1S/C11H12O4S/c12-10
    (13)6-9(11(14)15)16-7-8-4
    -2-1-3-5-8/h1-5,9H,6-7H2,
    (H,12,13)(H,14,15)/t9-/m0
    /s1;
    PLQQDQFONINWJP-VIFPVBQESA-N    		 c1ccc(cc1)CSC(CC(=O)O)C(=O)O; OC(=O)C[C@
    H](SCc1ccccc1)C(O)=O; c1ccc(cc1)CS[C@@H]
    (CC(=O)O)C(=O)O; OC(=O)C[CH](SCc1ccccc1)
    C(O)=O    		 (2~{S})-2-(phenylmethylsulfanyl)butanedioic acid
    18066
    DZL    		 3 C20 H28 N2 O3 S InChI=1S/C20H28N2O3S/c1-2
    -15-21-17(14-4-3-5-25-14)
    18(26-15)19(23)22-16-12-6
    -11-7-13(16)10-20(24,8-11
    )9-12/h11-14,16,24H,2-10H
    2,1H3,(H,22,23)/t11-,12-,
    13+,14-,16-,20-/m1/s1;
    VIJAQTISDPENBI-XMNAQTDRSA-N    		 CCc1nc(c(s1)C(=O)NC2[C@@H]3CC4C[C@H]2CC(
    C3)(C4)O)[C@H]5CCCO5; O=C(c1sc(nc1C2OCCC
    2)CC)NC5C4CC3CC5CC(O)(C3)C4; CCc1sc(C(=O
    )NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c(n1)[C
    @H]5CCCO5; CCc1nc(c(s1)C(=O)NC2C3CC4CC2C
    C(C4)(C3)O)C5CCCO5; CCc1sc(C(=O)NC2[CH]3
    CC4C[CH]2CC(O)(C4)C3)c(n1)[CH]5CCCO5    		 2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide
    18067
    DZM
    ZINC000058631796    		 0 C12 H17 N4 O6 P InChI=1S/C12H17N4O6P/c1-6
    -3-14-12(13)10-11(6)16(5-
    15-10)9-2-7(17)8(22-9)4-2
    1-23(18,19)20/h3,5,7-9,17
    H,2,4H2,1H3,(H2,13,14)(H2
    ,18,19,20)/t7-,8+,9+/m0/s
    1;
    IQDCOTYILQNADN-DJLDLDEBSA-N    		 Cc1cnc(N)c2ncn([CH]3C[CH](O)[CH](CO[P](O
    )(O)=O)O3)c12; O=P(O)(O)OCC3OC(n1cnc2c1c
    (cnc2N)C)CC3O; Cc1cnc(c2c1n(cn2)C3CC(C(O
    3)COP(=O)(O)O)O)N; Cc1cnc(N)c2ncn([C@H]3
    C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c12; Cc
    1cnc(c2c1n(cn2)[C@H]3C[C@@H]([C@H](O3)CO
    P(=O)(O)O)O)N    		 3-deaza-3-methyladenine;
    1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7-methyl-1H-imidazo[4,5-c]pyridin-4-amine
    18068
    DZN
    CHEMBL486422
    DB02115
    ZINC000004098610    		 8 C21 H20 O9 InChI=1S/C21H20O9/c22-8-1
    6-18(25)19(26)20(27)21(30
    -16)29-12-5-6-13-15(7-12)
    28-9-14(17(13)24)10-1-3-1
    1(23)4-2-10/h1-7,9,16,18-
    23,25-27H,8H2/t16-,18-,19
    +,20-,21-/m1/s1;
    KYQZWONCHDNPDP-QNDFHXLGSA-N    		 OC[CH]1O[CH](Oc2ccc3C(=O)C(=COc3c2)c4ccc
    (O)cc4)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C
    @@H](Oc2ccc3C(=O)C(=COc3c2)c4ccc(O)cc4)[
    C@H](O)[C@@H](O)[C@@H]1O; c1cc(ccc1C2=CO
    c3cc(ccc3C2=O)OC4C(C(C(C(O4)CO)O)O)O)O;
    O=C3c4ccc(OC1OC(C(O)C(O)C1O)CO)cc4OC=C3c
    2ccc(O)cc2; c1cc(ccc1C2=COc3cc(ccc3C2=O)
    O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O
    )O)O)O    		 DAIDZIN;
    4',7-DIHYDROXYISOFLAVONE;
    7-O-B-D-GLUCOPYRANOSIDE
    18069
    DZO
    DB07698
    ZINC000033943533    		 1 C18 H14 Cl N5 InChI=1S/C18H14ClN5/c19-1
    3-4-2-6-15(10-13)22-17-7-
    8-24-18(23-17)16(11-21-24
    )12-3-1-5-14(20)9-12/h1-1
    1H,20H2,(H,22,23);
    JDNMRPIWJIDDAY-UHFFFAOYSA-N    		 Nc1cccc(c1)c2cnn3ccc(Nc4cccc(Cl)c4)nc23;
    Clc1cccc(c1)Nc2nc3c(cnn3cc2)c4cccc(N)c4
    ; c1cc(cc(c1)N)c2cnn3c2nc(cc3)Nc4cccc(c4
    )Cl    		 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine
    18070
    DZP
    CHEMBL12
    DB00829
    ZINC000000006427    		 20 C16 H13 Cl N2 O InChI=1S/C16H13ClN2O/c1-1
    9-14-8-7-12(17)9-13(14)16
    (18-10-15(19)20)11-5-3-2-
    4-6-11/h2-9H,10H2,1H3;
    AAOVKJBEBIDNHE-UHFFFAOYSA-N    		 CN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl; CN1C(
    =O)CN=C(c2ccccc2)c3cc(Cl)ccc13; Clc3cc1c
    (N(C(=O)CN=C1c2ccccc2)C)cc3    		 7-CHLORO-1-METHYL-5-PHENYL-1,3-DIHYDRO-2H-1,4-BENZODIAZEPIN-2-ONE
    18071
    DZQ
    CHEMBL605846
    DB09080
    ZINC000034636383    		 1 C21 H26 N2 O5 InChI=1S/C21H26N2O5/c1-21
    (2,10-13-4-6-15(27-3)7-5-
    13)22-11-18(25)16-8-14(24
    )9-17-20(16)28-12-19(26)2
    3-17/h4-9,18,22,24-25H,10
    -12H2,1-3H3,(H,23,26)/t18
    -/m0/s1;
    COUYJEVMBVSIHV-SFHVURJKSA-N    		 CC(C)(Cc1ccc(cc1)OC)NCC(c2cc(cc3c2OCC(=O
    )N3)O)O; CC(C)(Cc1ccc(cc1)OC)NC[C@@H](c2
    cc(cc3c2OCC(=O)N3)O)O; COc1ccc(CC(C)(C)N
    C[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1; COc1
    ccc(CC(C)(C)NC[CH](O)c2cc(O)cc3NC(=O)COc
    23)cc1    		 Olodaterol;
    868049-49-4
    18072
    DZR
    CHEMBL3934636
    ZINC000068151606    		 1 C19 H27 Cl F N3 O2 InChI=1S/C19H27ClFN3O2/c1
    -19(2,3)23-17(25)12-24-6-
    4-13(5-7-24)11-22-18(26)1
    4-8-15(20)10-16(21)9-14/h
    8-10,13H,4-7,11-12H2,1-3H
    3,(H,22,26)(H,23,25);
    JOCLITFYIMJMNK-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(cc(
    c2)Cl)F; CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O
    )c2cc(F)cc(Cl)c2    		 ~{N}-[[1-[2-(~{tert}-butylamino)-2-oxidanylidene-ethyl]piperidin-4-yl]methyl]-3-chloranyl-5-fluoranyl-benzamide
    18073
    DZS
    CHEMBL4754197    		 4 C23 H15 Cl N4 O4 InChI=1S/C23H15ClN4O4/c24
    -17-7-3-1-5-14(17)12-27-2
    1(30)15-6-2-4-8-18(15)28-
    20(25-26-23(27)28)16-11-1
    3(22(31)32)9-10-19(16)29/
    h1-11,29H,12H2,(H,31,32);
    AEJITBHMBLVYPB-UHFFFAOYSA-N    		 OC(=O)c1ccc(O)c(c1)c2nnc3N(Cc4ccccc4Cl)C
    (=O)c5ccccc5n23; c1ccc(c(c1)CN2c3nnc(n3-
    c4ccccc4C2=O)c5cc(ccc5O)C(=O)O)Cl; c2cc1
    C(=O)N(c4n(c1cc2)c(c3cc(C(O)=O)ccc3O)nn4
    )Cc5c(cccc5)Cl    		 3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid
    18074
    DZT
    CHEMBL4203540    		 1 C30 H46 O3 InChI=1S/C30H46O3/c1-5-6-
    7-10-15-25(17-18-26-21-28
    (31)22-29(32)23(26)2)27-1
    6-12-14-24(20-27)13-9-8-1
    1-19-30(3,4)33/h12,14,16-
    18,20,28-29,31-33H,2,5-11
    ,13,15,19,21-22H2,1,3-4H3
    /b25-17+,26-18-/t28-,29+/
    m1/s1;
    ISCBFPXNVUJFJI-HSDCXWRNSA-N    		 CCCCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2ccc
    c(CCCCCC(C)(C)O)c2; CCCCCCC(=CC=C1CC(CC(
    C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)O; CCCCCC
    /C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2c
    ccc(c2)CCCCCC(C)(C)O; CCCCCC\C(=C/C=C\1C
    [C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)
    (C)O)c2    		 (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol
    18075
    DZU    		 3 C33 H35 N5 O InChI=1S/C33H35N5O/c1-25-
    12-14-31-30(23-25)35-32(1
    5-13-27-8-3-7-26-9-5-16-3
    4-33(26)27)38(31)28-10-4-
    11-29(24-28)39-22-6-17-37
    -20-18-36(2)19-21-37/h3-5
    ,7-16,23-24H,6,17-22H2,1-
    2H3/b15-13+;
    KQVBPBWJTADBHJ-FYWRMAATSA-N    		 Cc1ccc2c(c1)nc(n2c3cccc(c3)OCCCN4CCN(CC4
    )C)/C=C/c5cccc6c5nccc6; CN1CCN(CCCOc2ccc
    c(c2)n3c(\C=C\c4cccc5cccnc45)nc6cc(C)ccc
    36)CC1; Cc1ccc2c(c1)nc(n2c3cccc(c3)OCCCN
    4CCN(CC4)C)C=Cc5cccc6c5nccc6; CN1CCN(CCC
    Oc2cccc(c2)n3c(C=Cc4cccc5cccnc45)nc6cc(C
    )ccc36)CC1    		 8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline
    18076
    DZV
    CHEMBL1434615
    ZINC000008587875    		 4 C23 H17 Cl N4 O3 InChI=1S/C23H17ClN4O3/c1-
    31-19-12-6-9-16(20(19)29)
    21-25-26-23-27(13-14-7-2-
    4-10-17(14)24)22(30)15-8-
    3-5-11-18(15)28(21)23/h2-
    12,29H,13H2,1H3;
    MUHNHVCFKYIXPU-UHFFFAOYSA-N    		 COc1cccc(c1O)c2nnc3N(Cc4ccccc4Cl)C(=O)c5
    ccccc5n23; C(c1c(cccc1)Cl)N2c5n(c3c(C2=O
    )cccc3)c(c4cccc(c4O)OC)nn5; COc1cccc(c1O
    )c2nnc3n2-c4ccccc4C(=O)N3Cc5ccccc5Cl    		 4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
    18077
    DZW
    CHEMBL4209452    		 1 C31 H48 O3 InChI=1S/C31H48O3/c1-5-6-
    7-8-11-16-26(18-19-27-22-
    29(32)23-30(33)24(27)2)28
    -17-13-15-25(21-28)14-10-
    9-12-20-31(3,4)34/h13,15,
    17-19,21,29-30,32-34H,2,5
    -12,14,16,20,22-23H2,1,3-
    4H3/b26-18+,27-19-/t29-,3
    0+/m1/s1;
    PPRIVUKJJGEEPY-LAWCRIGYSA-N    		 CCCCCCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)
    CCCCCC(C)(C)O; CCCCCCCC(=CC=C1C[CH](O)C[
    CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2; CCCC
    CCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c
    2cccc(CCCCCC(C)(C)O)c2; CCCCCCC/C(=C\C=C
    /1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CC
    CCCC(C)(C)O    		 (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol
    18078
    DZX
    CHEMBL4741914
    ZINC000230506242    		 1 C8 H15 N O3 InChI=1S/C8H15NO3/c10-3-4
    -5-1-2-6(9-5)8(12)7(4)11/
    h4-12H,1-3H2/t4-,5+,6-,7-
    ,8+/m0/s1;
    GQKYZJDPLYFSSX-GWVFRZDISA-N    		 C1CC2C(C(C(C1N2)CO)O)O; OC[C@@H]1[C@H](O
    )[C@H](O)[C@@H]2CC[C@H]1N2; C1C[C@H]2[C@
    H]([C@H]([C@H]([C@@H]1N2)CO)O)O; OC[CH]1
    [CH](O)[CH](O)[CH]2CC[CH]1N2    		 DEOXY-GALACTO-NOEUROSTEGINE
    18079
    DZY
    ZINC000000129010    		 4 C7 H9 N O2 S InChI=1S/C7H9NO2S/c1-4-6(
    3-7(9)10)8-5(2)11-4/h3H2,
    1-2H3,(H,9,10);
    FFPWICPYXBDRHM-UHFFFAOYSA-N    		 Cc1c(nc(s1)C)CC(=O)O; Cc1sc(C)c(CC(O)=O)
    n1; O=C(O)Cc1nc(sc1C)C    		 (2,5-dimethyl-1,3-thiazol-4-yl)acetic acid
    18080
    DZZ
    DB04687
    ZINC000016039348    		 1 C2 H7 O3 P S InChI=1S/C2H7O3PS/c1-4-6(
    3,7)5-2/h1-2H3,(H,3,7);
    WWJJVKAEQGGYHJ-UHFFFAOYSA-N    		 COP(=S)(O)OC; CO[P](O)(=S)OC; S=P(O)(OC)
    OC    		 O,O-DIMETHYL HYDROGEN THIOPHOSPHATE;
    DIMETHYL THIOPHOSPHATE
    18081
    E
    ZINC000058632015    		 0 C30 H28 N5 O9 P InChI=1S/C30H28N5O9P/c36-
    18-9-20(44-19(18)10-43-45
    (40,41)42)35-12-33-25-29(
    31-11-32-30(25)35)34-24-2
    3-16-7-6-14-3-1-2-13-4-5-
    15(22(16)21(13)14)8-17(23
    )26(37)28(39)27(24)38/h1-
    8,11-12,18-20,24,26-28,36
    -39H,9-10H2,(H,31,32,34)(
    H2,40,41,42)/t18-,19+,20+
    ,24+,26-,27-,28+/m0/s1;
    PCKWPNBFFBGKTM-CYWHKOSGSA-N    		 O=P(O)(O)OCC8OC(n2cnc1c(ncnc12)NC5c4c7c3
    c6c(ccc3cc4C(O)C(O)C5O)cccc6cc7)CC8O; O[
    C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc
    3c(N[C@H]4[C@H](O)[C@H](O)[C@@H](O)c5cc6
    ccc7cccc8ccc(c45)c6c78)ncnc23; O[CH]1C[C
    H](O[CH]1CO[P](O)(O)=O)n2cnc3c(N[CH]4[CH
    ](O)[CH](O)[CH](O)c5cc6ccc7cccc8ccc(c45)
    c6c78)ncnc23; c1cc2ccc3cc4c(c5c3c2c(c1)c
    c5)[C@H]([C@@H]([C@@H]([C@H]4O)O)O)Nc6c7
    c(ncn6)n(cn7)[C@H]8C[C@@H]([C@H](O8)COP(
    =O)(O)O)O; c1cc2ccc3cc4c(c5c3c2c(c1)cc5)
    C(C(C(C4O)O)O)Nc6c7c(ncn6)n(cn7)C8CC(C(O
    8)COP(=O)(O)O)O    		 N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDROXY-7,8,9,10-TETRA HYDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
    18082
    E00
    CHEMBL1616857
    ZINC000001555236    		 0 C10 H16 N InChI=1S/C10H16N/c1-11(2,
    3)9-10-7-5-4-6-8-10/h4-8H
    ,9H2,1-3H3/q+1;
    YOUGRGFIHBUKRS-UHFFFAOYSA-N    		 C[N+](C)(C)Cc1ccccc1 benzyltrimethylammonium
    18083
    E01    		 0 C15 H25 N InChI=1S/C15H25N/c16-14-1
    -3-15(4-2-14)12-6-10-5-11
    (8-12)9-13(15)7-10/h10-14
    H,1-9,16H2/t10-,11+,12-,1
    3+,14-,15-;
    VNTMIVFMVGTSHV-RLUXGHLOSA-N    		 NC1CCC2(CC1)C3CC4CC(C3)CC2C4; C1CC2(CCC1
    N)C3CC4CC(C3)CC2C4; C1(CCC2(CC1)C3CC4CC2
    CC(C3)C4)N    		 (1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine
    18084
    E02
    CHEMBL1272187
    ZINC000064526986    		 1 C15 H12 Cl N3 O3 S InChI=1S/C15H12ClN3O3S/c1
    6-11-6-5-10(7-15(11)23(17
    ,21)22)14(20)8-19-9-18-12
    -3-1-2-4-13(12)19/h1-7,9H
    ,8H2,(H2,17,21,22);
    XXDZSNJTAQNIAQ-UHFFFAOYSA-N    		 O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)Cn2c3ccccc3
    nc2; c1ccc2c(c1)ncn2CC(=O)c3ccc(c(c3)S(=
    O)(=O)N)Cl; N[S](=O)(=O)c1cc(ccc1Cl)C(=O
    )Cn2cnc3ccccc23    		 5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide
    18085
    E03
    ZINC000000056394    		 0 C11 H11 F N2 O2 InChI=1S/C11H11FN2O2/c12-
    7-1-2-8-6(3-9(13)11(15)16
    )5-14-10(8)4-7/h1-2,4-5,9
    ,14H,3,13H2,(H,15,16)/t9-
    /m1/s1;
    YMEXGEAJNZRQEH-SECBINFHSA-N    		 c1cc2c(cc1F)[nH]cc2C[C@H](C(=O)O)N; N[C@
    H](Cc1c[nH]c2cc(F)ccc12)C(O)=O; c1cc2c(c
    c1F)[nH]cc2CC(C(=O)O)N; N[CH](Cc1c[nH]c2
    cc(F)ccc12)C(O)=O    		 6-FLUORO-D-TRYPTOPHAN;
    (2R)-2-azanyl-3-(6-fluoranyl-1H-indol-3-yl)propanoic acid
    18086
    E04
    CHEMBL521703
    DB07700
    ZINC000016051746    		 1 C25 H33 N O3 InChI=1S/C25H33NO3/c1-23(
    2)12-13-25(29-22(23)28)11
    -9-20-19-7-4-15-14-16(21(
    26)27)5-6-17(15)18(19)8-1
    0-24(20,25)3/h5-6,14,18-2
    0H,4,7-13H2,1-3H3,(H2,26,
    27)/t18-,19-,20+,24+,25-/
    m1/s1;
    YVAJWBACBRSVPR-NDUHRLLKSA-N    		 CC1(CC[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@
    H]3CCc5c4ccc(c5)C(=O)N)C)OC1=O)C; O=C(N)
    c1cc3c(cc1)C2CCC5(C(C2CC3)CCC54OC(=O)C(C
    )(C)CC4)C; CC1(C)CC[C@@]2(CC[C@H]3[C@@H]
    4CCc5cc(ccc5[C@H]4CC[C@]23C)C(N)=O)OC1=O
    ; CC1(CCC2(CCC3C2(CCC4C3CCc5c4ccc(c5)C(=
    O)N)C)OC1=O)C; CC1(C)CC[C]2(CC[CH]3[CH]4
    CCc5cc(ccc5[CH]4CC[C]23C)C(N)=O)OC1=O    		 3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'-DIMETHYL-6'OXO)TETRAHYDROPYRAN
    18087
    E05
    CHEMBL4202828    		 1 C26 H38 O3 InChI=1S/C26H38O3/c1-5-21
    (13-14-22-17-24(27)18-25(
    28)19(22)2)23-12-9-11-20(
    16-23)10-7-6-8-15-26(3,4)
    29/h9,11-14,16,24-25,27-2
    9H,2,5-8,10,15,17-18H2,1,
    3-4H3/b21-13+,22-14-/t24-
    ,25+/m1/s1;
    BQVXPWDQMUNMLU-FIKMVKLPSA-N    		 CC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c
    2cccc(c2)CCCCCC(C)(C)O; CCC(=CC=C1CC(CC(
    C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)O; CCC(=C
    C=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C
    )(C)O)c2; CC\C(=C/C=C\1C[C@@H](O)C[C@H](
    O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2    		 (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]pent-2-enylidene]cyclohexane-1,3-diol
    18088
    E06
    ZINC000199226796    		 2 C9 H11 B F2 N O4 InChI=1S/C9H11BF2NO4/c1-5
    (10(15,16)17)13-9(14)8-6(
    11)3-2-4-7(8)12/h2-5,15-1
    7H,1H3,(H,13,14)/q-1/t5-/
    m0/s1;
    QINJDAAOPMYOAS-YFKPBYRVSA-N    		 C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O; [B
    -](C(C)NC(=O)c1c(cccc1F)F)(O)(O)O; [B-](
    [C@H](C)NC(=O)c1c(cccc1F)F)(O)(O)O; C[C@
    H](NC(=O)c1c(F)cccc1F)[B-](O)(O)O    		 [(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
    18089
    E07
    ZINC000198343719    		 1 C16 H19 B N O4 InChI=1S/C16H19BNO4/c1-12
    (17(20,21)22)18-16(19)15-
    10-6-5-9-14(15)11-13-7-3-
    2-4-8-13/h2-10,12,20-22H,
    11H2,1H3,(H,18,19)/q-1/t1
    2-/m1/s1;
    KXUAFLYMMJHXHZ-GFCCVEGCSA-N    		 B([C@@H](C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O
    )O; B(C(C)NC(=O)c1ccccc1Cc2ccccc2)(O)(O)
    O; C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B](O)(
    O)O; C[C@@H](NC(=O)c1ccccc1Cc2ccccc2)[B]
    (O)(O)O    		 TRIHYDROXY-[(1S)-1-[[2-(PHENYLMETHYL)PHENYL]CARBONYLAMINO]ETHYL]BORON
    18090
    E08
    ZINC000199226817    		 1 C12 H19 B N O4 InChI=1S/C12H19BNO4/c1-8(
    2)10-6-4-5-7-11(10)12(15)
    14-9(3)13(16,17)18/h4-9,1
    6-18H,1-3H3,(H,14,15)/q-1
    /t9-/m1/s1;
    CJMFKPWAEYBDEM-SECBINFHSA-N    		 CC(C)c1ccccc1C(=O)N[CH](C)[B-](O)(O)O; C
    C(C)c1ccccc1C(=O)N[C@H](C)[B-](O)(O)O; [
    B-](C(C)NC(=O)c1ccccc1C(C)C)(O)(O)O; [B-
    ]([C@@H](C)NC(=O)c1ccccc1C(C)C)(O)(O)O    		 TRIHYDROXY-[(1S)-1-[(2-PROPAN-2-YLPHENYL)CARBONYLAMINO]ETHYL]BORON
    18091
    E09
    DB02395
    ZINC000005783546    		 8 C15 H18 N2 O4 InChI=1S/C15H18N2O4/c1-16
    -10(3-2-6-18)9(8-19)13-14
    (16)12(20)7-11(15(13)21)1
    7-4-5-17/h7,18-19H,2-6,8H
    2,1H3;
    JCCDRCRHGKFTQS-UHFFFAOYSA-N    		 O=C2c1n(c(c(c1C(=O)C(=C2)N3CC3)CO)CCCO)C
    ; Cn1c(c(c2c1C(=O)C=C(C2=O)N3CC3)CO)CCCO
    ; Cn1c(CCCO)c(CO)c2C(=O)C(=CC(=O)c12)N3C
    C3    		 3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7-DIONE]-PROPANOL
    18092
    E0A
    CHEMBL3780901
    ZINC000263620624    		 1 C17 H20 N2 O3 S InChI=1S/C17H20N2O3S/c1-3
    -5-11-23(21,22)18-14-9-10
    -15-16-12(14)7-6-8-13(16)
    17(20)19(15)4-2/h6-10,18H
    ,3-5,11H2,1-2H3;
    JUHZCNLGDKZRME-UHFFFAOYSA-N    		 CCCC[S](=O)(=O)Nc1ccc2N(CC)C(=O)c3cccc1c
    23; CCCCS(=O)(=O)Nc1ccc2c3c1cccc3C(=O)N2
    CC; CCCCS(Nc1c3c2c(cc1)N(C(c2ccc3)=O)CC)
    (=O)=O    		 N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide
    18093
    E0B
    CHEMBL3234253
    ZINC000169308100    		 1 C21 H25 N3 O4 S InChI=1S/C21H25N3O4S/c1-3
    -24-18-7-8-19(16-5-4-6-17
    (20(16)18)21(24)26)29(27,
    28)22-13-15-9-11-23(12-10
    -15)14(2)25/h4-8,15,22H,3
    ,9-13H2,1-2H3;
    DRBVUHJDRZINML-UHFFFAOYSA-N    		 C1C(CCN(C1)C(=O)C)CNS(=O)(c3ccc2N(C(c4c2
    c3ccc4)=O)CC)=O; CCN1c2ccc(c3c2c(ccc3)C1
    =O)S(=O)(=O)NCC4CCN(CC4)C(=O)C; CCN1C(=O
    )c2cccc3c(ccc1c23)[S](=O)(=O)NCC4CCN(CC4
    )C(C)=O    		 N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
    18094
    E0C
    CHEMBL3780429
    ZINC000263620621    		 1 C20 H17 Br N2 O4 S InChI=1S/C20H17BrN2O4S/c1
    -3-23-16-9-8-15(13-5-4-6-
    14(19(13)16)20(23)24)22-2
    8(25,26)18-11-12(21)7-10-
    17(18)27-2/h4-11,22H,3H2,
    1-2H3;
    JTOXINSTQFVILZ-UHFFFAOYSA-N    		 CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4cc
    (ccc4OC)Br; CCN2C(=O)c1c3c(ccc1)c(ccc23)
    NS(=O)(=O)c4cc(Br)ccc4OC; CCN1C(=O)c2ccc
    c3c(N[S](=O)(=O)c4cc(Br)ccc4OC)ccc1c23    		 5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide
    18095
    E0D
    CHEMBL4161161
    ZINC000036365331    		 1 C18 H20 N2 O4 InChI=1S/C18H20N2O4/c1-12
    (21)15-10-20(16-7-3-2-6-1
    4(15)16)11-17(22)19-8-4-5
    -13(9-19)18(23)24/h2-3,6-
    7,10,13H,4-5,8-9,11H2,1H3
    ,(H,23,24)/t13-/m0/s1;
    ZYTILVPFRSHVDL-ZDUSSCGKSA-N    		 CC(=O)c1cn(CC(=O)N2CCC[CH](C2)C(O)=O)c3c
    cccc13; CC(=O)c1cn(c2c1cccc2)CC(=O)N3CCC
    C(C3)C(=O)O; CC(=O)c1cn(CC(=O)N2CCC[C@@H
    ](C2)C(O)=O)c3ccccc13; CC(=O)c1cn(c2c1cc
    cc2)CC(=O)N3CCC[C@@H](C3)C(=O)O    		 (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid
    18096
    E0E
    CHEMBL4202601    		 1 C27 H40 O3 InChI=1S/C27H40O3/c1-5-10
    -22(14-15-23-18-25(28)19-
    26(29)20(23)2)24-13-9-12-
    21(17-24)11-7-6-8-16-27(3
    ,4)30/h9,12-15,17,25-26,2
    8-30H,2,5-8,10-11,16,18-1
    9H2,1,3-4H3/b22-14+,23-15
    -/t25-,26+/m1/s1;
    BFVRWKHYESORKD-HAQBNOSQSA-N    		 CCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(C
    CCCCC(C)(C)O)c2; CCC/C(=C\C=C/1\C[C@H](C
    [C@@H](C1=C)O)O)/c2cccc(c2)CCCCCC(C)(C)O
    ; CCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CC
    CCCC(C)(C)O; CCC\C(=C/C=C\1C[C@@H](O)C[C
    @H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2    		 (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hex-2-enylidene]cyclohexane-1,3-diol
    18097
    E0F
    ZINC000036390838    		 1 C24 H27 N3 O2 InChI=1S/C24H27N3O2/c1-27
    (19-11-3-2-4-12-19)16-18-
    10-6-8-14-22(18)26-24(29)
    20-15-17-9-5-7-13-21(17)2
    5-23(20)28/h5-10,13-15,19
    H,2-4,11-12,16H2,1H3,(H,2
    5,28)(H,26,29);
    HXOAPOMHVOADBB-UHFFFAOYSA-N    		 CN(Cc1ccccc1NC(=O)C2=Cc3ccccc3NC2=O)C4CC
    CCC4    		 ~{N}-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-oxidanylidene-1~{H}-quinoline-3-carboxamide;
    N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide
    18098
    E0G
    CHEMBL560895
    DB17055
    ZINC000102249129    		 4 C23 H27 F3 N4 O3 InChI=1S/C23H27F3N4O3/c1-
    22(2)10-17-19(18(32)11-22
    )20(23(24,25)26)29-30(17)
    13-5-8-15(21(27)33)16(9-1
    3)28-12-3-6-14(31)7-4-12/
    h5,8-9,12,14,28,31H,3-4,6
    -7,10-11H2,1-2H3,(H2,27,3
    3)/t12-,14-;
    ZFVRYNYOPQZKDG-MQMHXKEQSA-N    		 CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C
    (N)=O)c(N[C@@H]4CC[C@@H](O)CC4)c3; CC1(C
    )CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O
    )c(N[CH]4CC[CH](O)CC4)c3; CC1(Cc2c(c(nn2
    c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)
    C(=O)C1)C    		 4-[6,6-dimethyl-4-oxidanylidene-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxidanylcyclohexyl)amino]benzamide
    18099
    E0H
    CHEMBL4125811
    ZINC000000156744    		 2 C11 H6 Cl2 O3 InChI=1S/C11H6Cl2O3/c12-7
    -2-1-6(5-8(7)13)9-3-4-10(
    16-9)11(14)15/h1-5H,(H,14
    ,15);
    GNXLBNMHCYYSPU-UHFFFAOYSA-N    		 OC(=O)c1oc(cc1)c2ccc(Cl)c(Cl)c2; c1cc(c(
    cc1c2ccc(o2)C(=O)O)Cl)Cl    		 5-(3,4-dichlorophenyl)furan-2-carboxylic acid
    18100
    E0J    		 4 C14 H15 N O2 InChI=1S/C14H15NO2/c1-11-
    9-13(16-2)6-7-14(11)17-10
    -12-5-3-4-8-15-12/h3-9H,1
    0H2,1-2H3;
    IJQMLIQZWDSRCW-UHFFFAOYSA-N    		 c1(ccc(c(C)c1)OCc2ccccn2)OC; COc1ccc(OCc
    2ccccn2)c(C)c1; Cc1cc(ccc1OCc2ccccn2)OC    		 2-[(4-methoxy-2-methylphenoxy)methyl]pyridine
    18101
    E0K
    CHEMBL4175060    		 1 C17 H18 N2 O3 InChI=1S/C17H18N2O3/c1-9-
    16(10(2)22-19-9)12-5-6-13
    -14(8-12)21-15(17(20)18-1
    3)7-11-3-4-11/h5-6,8,11,1
    5H,3-4,7H2,1-2H3,(H,18,20
    )/t15-/m1/s1;
    CMSYOXFBNZPEJB-OAHLLOKOSA-N    		 Cc1onc(C)c1c2ccc3NC(=O)[CH](CC4CC4)Oc3c2
    ; Cc1c(c(on1)C)c2ccc3c(c2)O[C@@H](C(=O)N
    3)CC4CC4; Cc1onc(C)c1c2ccc3NC(=O)[C@@H](
    CC4CC4)Oc3c2; Cc1c(c(on1)C)c2ccc3c(c2)OC
    (C(=O)N3)CC4CC4    		 (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one
    18102
    E0L    		 1 C18 H15 N3 O4 InChI=1S/C18H15N3O4/c1-19
    -14-7-3-4-10-9-13(17(23)2
    1-15(10)14)16(22)20-12-6-
    2-5-11(8-12)18(24)25/h2-9
    ,19H,1H3,(H,20,22)(H,21,2
    3)(H,24,25);
    YSERSASIIDQYQM-UHFFFAOYSA-N    		 CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)C
    (=O)O; CNc1cccc2C=C(C(=O)Nc3cccc(c3)C(O)
    =O)C(=O)Nc12    		 3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid;
    3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid
    18103
    E0M
    CHEMBL153809
    ZINC000027636103    		 1 C16 H14 N6 O2 InChI=1S/C16H14N6O2/c1-7(
    2)8-3-4-12-9(5-8)13(23)10
    -6-11(15-19-21-22-20-15)1
    4(17)18-16(10)24-12/h3-7H
    ,1-2H3,(H2,17,18)(H,19,20
    ,21,22);
    YHCFWEQYIPEHCK-UHFFFAOYSA-N    		 CC(C)c4ccc1c(C(c2c(O1)nc(c(c2)c3nnnn3)N)
    =O)c4; CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1
    )c4[nH]nnn4; CC(C)c1ccc2c(c1)C(=O)c3cc(c
    (nc3O2)N)c4[nH]nnn4    		 2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one
    18104
    E0N    		 1 C18 H23 Cl N2 O3 InChI=1S/C18H23ClN2O3/c1-
    21-14-8-7-13(19)9-12(14)1
    0-15(21)17(22)20-16(18(23
    )24)11-5-3-2-4-6-11/h7-9,
    11,15-16H,2-6,10H2,1H3,(H
    ,20,22)(H,23,24)/t15-,16-
    /m1/s1;
    CURRXVCCZQBGQB-HZPDHXFCSA-N    		 CN1[C@H](Cc2cc(Cl)ccc12)C(=O)N[C@H](C3CC
    CCC3)C(O)=O; CN1c2ccc(cc2CC1C(=O)NC(C3CC
    CCC3)C(=O)O)Cl; CN1[CH](Cc2cc(Cl)ccc12)C
    (=O)N[CH](C3CCCCC3)C(O)=O; CN1c2ccc(cc2C
    [C@@H]1C(=O)N[C@H](C3CCCCC3)C(=O)O)Cl    		 (2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid
    18105
    E0O
    CHEMBL683
    ZINC000000001187    		 5 C10 H11 Cl O3 InChI=1S/C10H11ClO3/c1-10
    (2,9(12)13)14-8-5-3-7(11)
    4-6-8/h3-6H,1-2H3,(H,12,1
    3);
    TXCGAZHTZHNUAI-UHFFFAOYSA-N    		 CC(C)(C(=O)O)Oc1ccc(cc1)Cl; CC(C)(Oc1ccc
    (Cl)cc1)C(O)=O    		 2-(4-chloranylphenoxy)-2-methyl-propanoic acid
    18106
    E0P
    ZINC000038339121    		 1 C18 H18 N2 O4 InChI=1S/C18H18N2O4/c1-4-
    23-18(22)13-8-12-15(21)11
    -7-10(9(2)3)5-6-14(11)24-
    17(12)20-16(13)19/h5-9H,4
    H2,1-3H3,(H2,19,20);
    PFDJAEKKGJFCNL-UHFFFAOYSA-N    		 CCOC(=O)c1cc2c(nc1N)Oc3ccc(cc3C2=O)C(C)C
    ; CCOC(c3cc2C(=O)c1cc(C(C)C)ccc1Oc2nc3N)
    =O; CCOC(=O)c1cc2C(=O)c3cc(ccc3Oc2nc1N)C
    (C)C    		 ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate
    18107
    E0Q
    CHEMBL4750377
    ZINC000009134530    		 2 C12 H12 Cl N O4 InChI=1S/C12H12ClNO4/c1-6
    -3-8-12(7(2)11(6)13)14(4-
    10(16)17)9(15)5-18-8/h3H,
    4-5H2,1-2H3,(H,16,17);
    SUZXIGFIHWADFB-UHFFFAOYSA-N    		 Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl; Cc1cc
    2c(c(c1Cl)C)N(C(=O)CO2)CC(=O)O    		 2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid
    18108
    E0R
    CHEMBL4776589    		 1 C18 H15 N3 O4 InChI=1S/C18H15N3O4/c1-19
    -14-4-2-3-11-9-13(17(23)2
    1-15(11)14)16(22)20-12-7-
    5-10(6-8-12)18(24)25/h2-9
    ,19H,1H3,(H,20,22)(H,21,2
    3)(H,24,25);
    VUXYPRAXFABKBH-UHFFFAOYSA-N    		 CNc1cccc2C=C(C(=O)Nc3ccc(cc3)C(O)=O)C(=O
    )Nc12; CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cc
    c(cc3)C(=O)O    		 4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid;
    4-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}benzoic acid
    18109
    E0S    		 1 C17 H15 N7 O3 InChI=1S/C17H15N7O3/c1-7(
    2)8-3-4-12-9(5-8)13(25)10
    -6-11(14(18)19-16(10)27-1
    2)15(26)20-17-21-23-24-22
    -17/h3-7H,1-2H3,(H2,18,19
    )(H2,20,21,22,23,24,26);
    JDIHMNISRGRMDY-UHFFFAOYSA-N    		 CC(C)c4ccc1c(C(c2c(O1)nc(c(c2)C(Nc3nnnn3
    )=O)N)=O)c4; CC(C)c1ccc2c(c1)C(=O)c3cc(c
    (nc3O2)N)C(=O)Nc4[nH]nnn4; CC(C)c1ccc2Oc
    3nc(N)c(cc3C(=O)c2c1)C(=O)Nc4[nH]nnn4    		 2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide
    18110
    E0T
    ZINC000000157395    		 2 C11 H6 Cl2 O3 InChI=1S/C11H6Cl2O3/c12-7
    -3-1-2-6(10(7)13)8-4-5-9(
    16-8)11(14)15/h1-5H,(H,14
    ,15);
    BSMKDXIJGSTBNT-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)Cl)c2ccc(o2)C(=O)O; OC(=O
    )c1oc(cc1)c2cccc(Cl)c2Cl    		 5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid
    18111
    E0U    		 1 C19 H17 N3 O4 InChI=1S/C19H17N3O4/c1-20
    -15-7-3-5-12-10-14(19(26)
    22-17(12)15)18(25)21-13-6
    -2-4-11(8-13)9-16(23)24/h
    2-8,10,20H,9H2,1H3,(H,21,
    25)(H,22,26)(H,23,24);
    VHWOBNPFSRUEHM-UHFFFAOYSA-N    		 CNc1cccc2C=C(C(=O)Nc3cccc(CC(O)=O)c3)C(=
    O)Nc12; CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3c
    ccc(c3)CC(=O)O    		 2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid;
    (3-{[8-(methylamino)-2-oxo-1,2-dihydroquinoline-3-carbonyl]amino}phenyl)acetic acid
    18112
    E0V    		 3 C21 H27 N7 O6 S InChI=1S/C21H27N7O6S/c1-2
    2-10-4-3-9-11-16(35-18(9)
    24-10)17(26-21(23-2)25-11
    )27-5-7-28(8-6-27)19-14(3
    1)12(29)13(30)15(34-19)20
    (32)33/h3-4,12-15,19,29-3
    1H,5-8H2,1-2H3,(H,22,24)(
    H,32,33)(H,23,25,26)/t12-
    ,13-,14+,15-,19+/m0/s1;
    FTTVFXSMHOJZPZ-KVMGVCFTSA-N    		 CNc1ccc2c(sc3c(nc(NC)nc23)N4CCN(CC4)[CH]
    5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O)n1; C
    Nc1ccc2c(sc3c(nc(NC)nc23)N4CCN(CC4)[C@@H
    ]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=
    O)n1; CNc1ccc2c3c(c(nc(n3)NC)N4CCN(CC4)C
    5C(C(C(C(O5)C(=O)O)O)O)O)sc2n1; C5(O)C(C
    (C(N1CCN(CC1)c4c3c(c2ccc(nc2s3)NC)nc(NC)
    n4)OC5C(=O)O)O)O; CNc1ccc2c3c(c(nc(n3)NC
    )N4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@
    H](O5)C(=O)O)O)O)O)sc2n1    		 4-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-2,7-bis(methylamino)pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
    18113
    E0X
    CHEMBL2143592
    ZINC000043206812    		 1 C23 H15 Cl F2 N4 O3 InChI=1S/C23H15ClF2N4O3/c
    24-20-19(7-8-29-22(20)27)
    33-18-6-5-14(9-17(18)26)3
    0-23(32)16-11-28-10-15(21
    (16)31)12-1-3-13(25)4-2-1
    2/h1-11H,(H2,27,29)(H,28,
    31)(H,30,32);
    PDYXPCKITKHFOZ-UHFFFAOYSA-N    		 Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc
    (F)cc4)cc2F)c1Cl; c1cc(ccc1C2=CNC=C(C2=O
    )C(=O)Nc3ccc(c(c3)F)Oc4ccnc(c4Cl)N)F    		 ~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide
    18114
    E0Y    		 2 C15 H27 N3 O4 S InChI=1S/C15H27N3O4S/c1-8
    (20)11(7-19)12-5-13(14(17
    -12)15(21)22)23-10-3-4-18
    (6-10)9(2)16/h8,10-14,16-
    17,19-20H,3-7H2,1-2H3,(H,
    21,22)/b16-9+/t8-,10-,11-
    ,12-,13+,14+/m1/s1;
    BSDSVSWWQWOWPI-SXFXLBHASA-N    		 C[CH](O)[CH](CO)[CH]1C[CH](S[CH]2CCN(C2)
    C(C)=N)[CH](N1)C(O)=O; C[C@@H](O)[C@@H](
    CO)[C@H]1C[C@H](S[C@@H]2CCN(C2)C(C)=N)[C
    @H](N1)C(O)=O; O=C(O)C1C(CC(N1)C(C(O)C)C
    O)SC2CN(CC2)/C(=N)C; CC(C(CO)C1CC(C(N1)C
    (=O)O)SC2CCN(C2)C(=N)C)O; [H]/N=C(\C)/N1
    CC[C@H](C1)SC2C[C@@H](NC2C(=O)O)[C@H](CO
    )[C@@H](C)O    		 (3S,5R)-5-[(2R,3R)-1,3-dihydroxybutan-2-yl]-3-({(3R)-1-[(1E)-ethanimidoyl]pyrrolidin-3-yl}sulfanyl)-L-proline
    18115
    E0Z    		 2 C27 H25 Cl N6 O3 InChI=1S/C27H25ClN6O3/c1-
    37-25-12-17(6-9-24(25)35)
    15-30-26(36)14-19-16-34(3
    3-32-19)11-10-29-27-20-4-
    2-3-5-22(20)31-23-13-18(2
    8)7-8-21(23)27/h2-9,12-13
    ,16,35H,10-11,14-15H2,1H3
    ,(H,29,31)(H,30,36);
    UQMOCUNKULLJES-UHFFFAOYSA-N    		 COc1cc(ccc1O)CNC(=O)Cc2cn(nn2)CCNc3c4ccc
    cc4nc5c3ccc(c5)Cl; COc1cc(CNC(=O)Cc2cn(C
    CNc3c4ccccc4nc5cc(Cl)ccc35)nn2)ccc1O    		 2-[1-[2-[(3-chloranylacridin-9-yl)amino]ethyl]-1,2,3-triazol-4-yl]-~{N}-[(3-methoxy-4-oxidanyl-phenyl)methyl]ethanamide
    18116
    E10
    CHEMBL483090
    ZINC000003870441    		 1 C28 H42 N4 O2 InChI=1S/C28H42N4O2/c33-2
    7-17-15-21-23(11-9-13-25(
    21)31-27)29-19-7-5-3-1-2-
    4-6-8-20-30-24-12-10-14-2
    6-22(24)16-18-28(34)32-26
    /h15-18,23-24,29-30H,1-14
    ,19-20H2,(H,31,33)(H,32,3
    4)/t23-,24-/m0/s1;
    CKFAWHBPSZAYLS-ZEQRLZLVSA-N    		 O=C1C=CC2=C(N1)CCCC2NCCCCCCCCCCNC4C3=C(N
    C(=O)C=C3)CCC4; C1CC(C2=C(C1)NC(=O)C=C2)
    NCCCCCCCCCCNC3CCCC4=C3C=CC(=O)N4; O=C1NC
    2=C(C=C1)[CH](CCC2)NCCCCCCCCCCN[CH]3CCCC
    4=C3C=CC(=O)N4; O=C1NC2=C(C=C1)[C@H](CCC
    2)NCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4;
    C1C[C@@H](C2=C(C1)NC(=O)C=C2)NCCCCCCCCCC
    N[C@H]3CCCC4=C3C=CC(=O)N4    		 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-QUINOLYNYL]-1,10-DIAMINODECANE DIHYDROCHLORIDE
    18117
    E11
    CHEMBL1232432
    ZINC000058631426    		 7 C27 H38 N6 O2 InChI=1S/C27H38N6O2/c1-32
    (2)14-8-13-28-27-30-23-18
    -25(35-4)24(34-3)17-22(23
    )26(31-27)29-21-11-15-33(
    16-12-21)19-20-9-6-5-7-10
    -20/h5-7,9-10,17-18,21H,8
    ,11-16,19H2,1-4H3,(H2,28,
    29,30,31);
    YYFDMPHIONBOKZ-UHFFFAOYSA-N    		 CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc
    4ccccc4)OC)OC; O(c4cc1c(nc(nc1NC3CCN(Cc2
    ccccc2)CC3)NCCCN(C)C)cc4OC)C; COc1cc2nc(
    NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccccc4)c2cc1O
    C    		 N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine
    18118
    E12
    CHEMBL519154
    ZINC000003870445    		 1 C30 H46 N4 O2 InChI=1S/C30H46N4O2/c35-2
    9-19-17-23-25(13-11-15-27
    (23)33-29)31-21-9-7-5-3-1
    -2-4-6-8-10-22-32-26-14-1
    2-16-28-24(26)18-20-30(36
    )34-28/h17-20,25-26,31-32
    H,1-16,21-22H2,(H,33,35)(
    H,34,36)/t25-,26-/m0/s1;
    VFFGYPZORQBRNM-UIOOFZCWSA-N    		 O=C1NC2=C(C=C1)[CH](CCC2)NCCCCCCCCCCCCN[
    CH]3CCCC4=C3C=CC(=O)N4; O=C1C=CC2=C(N1)C
    CCC2NCCCCCCCCCCCCNC4C3=C(NC(=O)C=C3)CCC4
    ; O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCC
    CN[C@H]3CCCC4=C3C=CC(=O)N4; C1CC(C2=C(C1
    )NC(=O)C=C2)NCCCCCCCCCCCCNC3CCCC4=C3C=CC
    (=O)N4; C1C[C@@H](C2=C(C1)NC(=O)C=C2)NCC
    CCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4    		 (S,S)-(-)-N,N'-DI-5'-[5',6',7',8'-TETRAHYDRO- 2'(1'H)-QUINOLYNYL]-1,12-DIAMINODODECANE DIHYDROCHLORIDE
    18119
    E13
    CHEMBL1232433
    ZINC000058626725    		 12 C37 H53 N5 O7 S InChI=1S/C37H53N5O7S/c1-3
    5(2,3)21-38-32(46)29-37(7
    ,8)50-22-42(29)33(47)27(4
    3)25(20-23-16-12-10-13-17
    -23)39-31(45)28(36(4,5)6)
    41-30(44)26(40-34(48)49-9
    )24-18-14-11-15-19-24/h10
    -19,25-29,43H,20-22H2,1-9
    H3,(H,38,46)(H,39,45)(H,4
    0,48)(H,41,44)/t25-,26-,2
    7-,28+,29+/m0/s1;
    BNMOFZILPSBXGG-OTJWULCMSA-N    		 CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(C
    (C)(C)C)NC(=O)C(c3ccccc3)NC(=O)OC)O)C(=O
    )NCC(C)(C)C)C; COC(=O)N[C@H](C(=O)N[C@H]
    (C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N2C
    SC(C)(C)[C@H]2C(=O)NCC(C)(C)C)C(C)(C)C)c
    3ccccc3; COC(=O)N[CH](C(=O)N[CH](C(=O)N[
    CH](Cc1ccccc1)[CH](O)C(=O)N2CSC(C)(C)[CH
    ]2C(=O)NCC(C)(C)C)C(C)(C)C)c3ccccc3; CC1
    ([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)
    NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](c3ccccc
    3)NC(=O)OC)O)C(=O)NCC(C)(C)C)C; O=C(NCC(
    C)(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1
    ccccc1)NC(=O)OC)C(C)(C)C)Cc2ccccc2)CSC3(
    C)C    		 N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide;
    KNI-10562
    18120
    E14
    CHEMBL499979
    ZINC000042805054    		 2 C34 H49 N5 O5 S InChI=1S/C34H49N5O5S/c1-2
    1(2)19-36-31(43)28-34(6,7
    )45-20-39(28)32(44)26(40)
    24(18-22-14-10-8-11-15-22
    )37-30(42)27(33(3,4)5)38-
    29(41)25(35)23-16-12-9-13
    -17-23/h8-17,21,24-28,40H
    ,18-20,35H2,1-7H3,(H,36,4
    3)(H,37,42)(H,38,41)/t24-
    ,25-,26-,27+,28+/m0/s1;
    GKUGZHJDSRCEKG-APNLASKRSA-N    		 CC(C)CNC(=O)C1C(SCN1C(=O)C(C(Cc2ccccc2)N
    C(=O)C(C(C)(C)C)NC(=O)C(c3ccccc3)N)O)(C)
    C; CC(C)CNC(=O)[C@@H]1C(SCN1C(=O)[C@H]([
    C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=
    O)[C@H](c3ccccc3)N)O)(C)C; CC(C)CNC(=O)[
    C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2c
    cccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)c3cccc
    c3)C(C)(C)C; O=C(NCC(C)C)C3N(C(=O)C(O)C(
    NC(=O)C(NC(=O)C(c1ccccc1)N)C(C)(C)C)Cc2c
    cccc2)CSC3(C)C; CC(C)CNC(=O)[CH]1N(CSC1(
    C)C)C(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)[CH
    ](NC(=O)[CH](N)c3ccccc3)C(C)(C)C    		 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide;
    KNI-10673
    18121
    E15
    ZINC000049898655    		 2 C35 H51 N5 O5 S InChI=1S/C35H51N5O5S/c1-2
    1(2)22(3)37-32(44)29-35(7
    ,8)46-20-40(29)33(45)27(4
    1)25(19-23-15-11-9-12-16-
    23)38-31(43)28(34(4,5)6)3
    9-30(42)26(36)24-17-13-10
    -14-18-24/h9-18,21-22,25-
    29,41H,19-20,36H2,1-8H3,(
    H,37,44)(H,38,43)(H,39,42
    )/t22-,25+,26+,27+,28-,29
    -/m1/s1;
    XTWLQNQBRIPIED-OBXVIOLMSA-N    		 C[C@H](C(C)C)NC(=O)[C@@H]1C(SCN1C(=O)[C@
    H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)
    NC(=O)[C@H](c3ccccc3)N)O)(C)C; O=C(NC(C)
    C(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1c
    cccc1)N)C(C)(C)C)Cc2ccccc2)CSC3(C)C; CC(
    C)[CH](C)NC(=O)[CH]1N(CSC1(C)C)C(=O)[CH]
    (O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)[CH](
    N)c3ccccc3)C(C)(C)C; CC(C)C(C)NC(=O)C1C(
    SCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)
    NC(=O)C(c3ccccc3)N)O)(C)C; CC(C)[C@@H](C
    )NC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C
    @H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](
    N)c3ccccc3)C(C)(C)C    		 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-N-[(2R)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide;
    KNI-10681
    18122
    E16
    ZINC000049899438    		 2 C36 H53 N5 O5 S InChI=1S/C36H53N5O5S/c1-2
    2(34(2,3)4)38-32(45)29-36
    (8,9)47-21-41(29)33(46)27
    (42)25(20-23-16-12-10-13-
    17-23)39-31(44)28(35(5,6)
    7)40-30(43)26(37)24-18-14
    -11-15-19-24/h10-19,22,25
    -29,42H,20-21,37H2,1-9H3,
    (H,38,45)(H,39,44)(H,40,4
    3)/t22-,25+,26+,27+,28-,2
    9-/m1/s1;
    RPTQNDJJLCIOJR-OBXVIOLMSA-N    		 C[C@H](C(C)(C)C)NC(=O)[C@@H]1C(SCN1C(=O)
    [C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C
    )C)NC(=O)[C@H](c3ccccc3)N)O)(C)C; C[CH](
    NC(=O)[CH]1N(CSC1(C)C)C(=O)[CH](O)[CH](C
    c2ccccc2)NC(=O)[CH](NC(=O)[CH](N)c3ccccc
    3)C(C)(C)C)C(C)(C)C; C[C@@H](NC(=O)[C@H]
    1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc2ccccc
    2)NC(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)C
    (C)(C)C)C(C)(C)C; O=C(NC(C)C(C)(C)C)C3N(
    C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)N)C(
    C)(C)C)Cc2ccccc2)CSC3(C)C; CC(C(C)(C)C)N
    C(=O)C1C(SCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(
    C(C)(C)C)NC(=O)C(c3ccccc3)N)O)(C)C    		 (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
    KNI-10683
    18123
    E17
    ZINC000098208816    		 2 C42 H62 N6 O7 S InChI=1S/C42H62N6O7S/c1-2
    7(40(2,3)4)43-38(53)35-42
    (8,9)56-26-48(35)39(54)33
    (50)30(24-28-16-12-10-13-
    17-28)44-37(52)34(41(5,6)
    7)46-36(51)32(29-18-14-11
    -15-19-29)45-31(49)25-47-
    20-22-55-23-21-47/h10-19,
    27,30,32-35,50H,20-26H2,1
    -9H3,(H,43,53)(H,44,52)(H
    ,45,49)(H,46,51)/t27-,30+
    ,32+,33+,34-,35-/m1/s1;
    SJJQJWGUMHGALA-UOFFPLLDSA-N    		 C[C@H](C(C)(C)C)NC(=O)[C@@H]1C(SCN1C(=O)
    [C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C
    )C)NC(=O)[C@H](c3ccccc3)NC(=O)CN4CCOCC4)
    O)(C)C; C[C@@H](NC(=O)[C@H]1N(CSC1(C)C)C
    (=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H
    ](NC(=O)[C@@H](NC(=O)CN3CCOCC3)c4ccccc4)
    C(C)(C)C)C(C)(C)C; C[CH](NC(=O)[CH]1N(CS
    C1(C)C)C(=O)[CH](O)[CH](Cc2ccccc2)NC(=O)
    [CH](NC(=O)[CH](NC(=O)CN3CCOCC3)c4ccccc4
    )C(C)(C)C)C(C)(C)C; CC(C(C)(C)C)NC(=O)C1
    C(SCN1C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C)
    C)NC(=O)C(c3ccccc3)NC(=O)CN4CCOCC4)O)(C)
    C; O=C(NC(C)C(C)(C)C)C4N(C(=O)C(O)C(NC(=
    O)C(NC(=O)C(c1ccccc1)NC(=O)CN2CCOCC2)C(C
    )(C)C)Cc3ccccc3)CSC4(C)C    		 N-{(1S,2S)-1-benzyl-3-[(4R)-5,5-dimethyl-4-{[(1R)-1,2,2-trimethylpropyl]carbamoyl}-1,3-thiazolidin-3-yl]-2-hydroxy-3-oxopropyl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-ylacetyl)amino]-2-phenylacetyl}-L-valinamide;
    KNI-10729
    18124
    E18
    ZINC000058649997    		 1 C12 H18 N2 O4 S2 InChI=1S/C12H18N2O4S2/c1-
    14(2)8-9-19-12(13-18-20(1
    5,16)17)10-11-6-4-3-5-7-1
    1/h3-7H,8-10H2,1-2H3,(H,1
    5,16,17)/b13-12-;
    AJWBDCAFLSUABV-SEYXRHQNSA-N    		 CN(C)CCS/C(=N\OS(=O)(=O)O)/Cc1ccccc1; O=
    S(=O)(O)O\N=C(/SCCN(C)C)Cc1ccccc1; CN(C)
    CCSC(=NOS(=O)(=O)O)Cc1ccccc1; CN(C)CCSC(
    Cc1ccccc1)=NO[S](O)(=O)=O; CN(C)CCS\C(Cc
    1ccccc1)=N/O[S](O)(=O)=O    		 2-(DIMETHYLAMINO)ETHYL (1Z)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
    18125
    E1B
    CHEMBL1682283
    ZINC000043195792    		 1 C20 H12 N4 O2 InChI=1S/C20H12N4O2/c1-2-
    12-4-3-5-14(8-12)23-19-18
    -16(10-21-11-22-18)15-7-6
    -13(20(25)26)9-17(15)24-1
    9/h1,3-11H,(H,23,24)(H,25
    ,26);
    HJGFPNFAFSFDNN-UHFFFAOYSA-N    		 OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncn
    cc24; O=C(O)c3cc2nc(c1ncncc1c2cc3)Nc4cc(
    C#C)ccc4; C#Cc1cccc(c1)Nc2c3c(cncn3)c4cc
    c(cc4n2)C(=O)O    		 5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
    18126
    E1C    		 4 C10 H16 N2 O4 S InChI=1S/C10H16N2O4S/c1-4
    -6-8(10(13)14)9(17(11,15)
    16)7(5-2)12(6)3/h4-5H2,1-
    3H3,(H,13,14)(H2,11,15,16
    );
    XSESKJZGUOEQOI-UHFFFAOYSA-N    		 CCc1n(C)c(CC)c(c1C(O)=O)[S](N)(=O)=O; CC
    c1c(c(c(n1C)CC)S(=O)(=O)N)C(=O)O    		 2,5-diethyl-1-methyl-4-sulfamoyl-pyrrole-3-carboxylic acid
    18127
    E1D    		 2 C15 H15 F2 N5 O2 InChI=1S/C15H15F2N5O2/c1-
    7-14(24)22(3)11-6-18-15(2
    0-13(11)21(7)2)19-8-4-9(1
    6)12(23)10(17)5-8/h4-7,23
    H,1-3H3,(H,18,19,20)/t7-/
    m1/s1;
    GSJOYFAUMSHIJL-SSDOTTSWSA-N    		 C[CH]1N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(
    C)C1=O; C[C@@H]1C(=O)N(c2cnc(nc2N1C)Nc3c
    c(c(c(c3)F)O)F)C; C[C@H]1N(C)c2nc(Nc3cc(
    F)c(O)c(F)c3)ncc2N(C)C1=O; c13N(C(=O)C(C
    )N(c1nc(Nc2cc(c(c(F)c2)O)F)nc3)C)C; CC1C
    (=O)N(c2cnc(nc2N1C)Nc3cc(c(c(c3)F)O)F)C    		 (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one
    18128
    E1E
    CHEMBL2443204
    ZINC000095921108    		 3 C14 H14 Cl N3 O3 S2 InChI=1S/C14H14ClN3O3S2/c
    1-8-5-9(2)18-14(17-8)22-7
    -12(19)10-3-4-13(11(15)6-
    10)23(16,20)21/h3-6H,7H2,
    1-2H3,(H2,16,20,21);
    XWPREILQIYDJMT-UHFFFAOYSA-N    		 Cc1cc(C)nc(SCC(=O)c2ccc(c(Cl)c2)[S](N)(=
    O)=O)n1; Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)C
    l)S(=O)(=O)N)C; O=S(=O)(N)c2ccc(C(=O)CSc
    1nc(cc(n1)C)C)cc2Cl    		 2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
    18129
    E1F
    CHEMBL2443188
    ZINC000095920929    		 8 C12 H10 Cl N3 O3 S2 InChI=1S/C12H10ClN3O3S2/c
    13-9-6-8(2-3-11(9)21(14,1
    8)19)10(17)7-20-12-15-4-1
    -5-16-12/h1-6H,7H2,(H2,14
    ,18,19);
    ZQEDEEFNLDNUEW-UHFFFAOYSA-N    		 c1cnc(nc1)SCC(=O)c2ccc(c(c2)Cl)S(=O)(=O)
    N; O=S(=O)(N)c2ccc(C(=O)CSc1ncccn1)cc2Cl
    ; N[S](=O)(=O)c1ccc(cc1Cl)C(=O)CSc2ncccn
    2    		 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
    18130
    E1G
    CHEMBL2443189
    ZINC000095920725    		 3 C12 H11 N3 O3 S2 InChI=1S/C12H11N3O3S2/c13
    -20(17,18)10-4-1-3-9(7-10
    )11(16)8-19-12-14-5-2-6-1
    5-12/h1-7H,8H2,(H2,13,17,
    18);
    BWAZRCOFUQSGBG-UHFFFAOYSA-N    		 O=S(=O)(N)c2cccc(C(=O)CSc1ncccn1)c2; N[S
    ](=O)(=O)c1cccc(c1)C(=O)CSc2ncccn2; c1cc
    (cc(c1)S(=O)(=O)N)C(=O)CSc2ncccn2    		 3-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
    18131
    E1H    		 0 C2 H5 N InChI=1S/C2H5N/c1-2-3/h2-
    3H,1H3/b3-2-;
    MPAYEWNVIPXRDP-IHWYPQMZSA-N    		 [H]N=CC; [N@H]=CC; [H]/N=C\C; CC=N ETHANIMINE
    18132
    E1I    		 16 C30 H28 Cl N9 O4 InChI=1S/C30H28ClN9O4/c1-
    17-8-18(9-19(11-32)27(17)
    42)21-15-40(29-26(21)30(4
    3)38(3)28(36-29)20-12-34-
    37(2)14-20)16-25(41)35-23
    -10-24(33-13-22(23)31)39-
    4-6-44-7-5-39/h8-10,12-15
    ,42H,4-7,16H2,1-3H3,(H,33
    ,35,41);
    DZAOOXDSLZEBAB-UHFFFAOYSA-N    		 Cn1cc(cn1)C2=Nc3n(CC(=O)Nc4cc(ncc4Cl)N5C
    COCC5)cc(c6cc(C)c(O)c(c6)C#N)c3C(=O)N2C;
    Cc1cc(cc(c1O)C#N)c2cn(c3c2C(=O)N(C(=N3)
    c4cnn(c4)C)C)CC(=O)Nc5cc(ncc5Cl)N6CCOCC6
    ; N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2
    Cl)N2CCOCC2)c2N=C(c3cn(C)nc3)N(C)C(=O)c1
    2    		 N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-[5-(3-cyano-4-hydroxy-5-methylphenyl)-3-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
    18133
    E1J    		 4 C21 H30 N6 O3 InChI=1S/C21H30N6O3/c1-3-
    19(28)23-8-6-9-24-20-15-1
    3-17(29-2)18(30-12-7-22)1
    4-16(15)25-21(26-20)27-10
    -4-5-11-27/h3,13-14H,1,4-
    12,22H2,2H3,(H,23,28)(H,2
    4,25,26);
    WNUZMICKSFVTAC-UHFFFAOYSA-N    		 COc1cc2c(NCCCNC(=O)C=C)nc(nc2cc1OCCN)N3C
    CCC3; c21c(cc(c(c1)OCCN)OC)c(NCCCNC([C@H
    ]=C)=O)nc(n2)N3CCCC3; COc1cc2c(cc1OCCN)n
    c(nc2NCCCNC(=O)C=C)N3CCCC3    		 N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide
    18134
    E1K    		 6 C14 H16 Cl N2 InChI=1S/C14H15ClN2/c1-17
    -12-5-3-2-4-10(12)14(16)1
    1-7-6-9(15)8-13(11)17/h6-
    8,16H,2-5H2,1H3/p+1;
    NNLSQYGKFPZYHI-UHFFFAOYSA-O    		 C[n+]1c2cc(ccc2c(c3c1CCCC3)N)Cl; C[n+]1c
    2CCCCc2c(N)c3ccc(Cl)cc13    		 6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine
    18135
    E1L    		 1 C19 H16 F3 N3 O S InChI=1S/C19H16F3N3OS/c20
    -19(21,22)26-13-7-5-12(6-
    8-13)23-18(27)25-10-9-15-
    14-3-1-2-4-16(14)24-17(15
    )11-25/h1-8,24H,9-11H2,(H
    ,23,27);
    CIBLQSZGHJTWDN-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(NC(=S)N2CCc3c(C2)[nH]c4cc
    ccc34)cc1; c1ccc2c(c1)c3c([nH]2)CN(CC3)C
    (=S)Nc4ccc(cc4)OC(F)(F)F    		 N-[4-(trifluoromethyloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
    18136
    E1M
    CHEMBL5070042    		 2 C23 H20 Cl2 N2 O3 InChI=1S/C23H20Cl2N2O3/c1
    -12(21-17(24)6-7-18(26)23
    (21)25)30-15-5-8-19-16(10
    -15)22(13-2-3-13)14(11-27
    -19)4-9-20(28)29/h4-13H,2
    -3,26H2,1H3,(H,28,29)/b9-
    4+/t12-/m0/s1;
    XJXAZWMUTUJRMD-KFRNIWOLSA-N    		 c4(C(C)Oc1cc2c(cc1)ncc(c2C3CC3)[C@H]=CC(
    O)=O)c(c(ccc4Cl)N)Cl; C[C@@H](c1c(ccc(c1
    Cl)N)Cl)Oc2ccc3c(c2)c(c(cn3)/C=C/C(=O)O)
    C4CC4; CC(c1c(ccc(c1Cl)N)Cl)Oc2ccc3c(c2)
    c(c(cn3)C=CC(=O)O)C4CC4; C[CH](Oc1ccc2nc
    c(C=CC(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(N)c4
    Cl; C[C@H](Oc1ccc2ncc(/C=C/C(O)=O)c(C3CC
    3)c2c1)c4c(Cl)ccc(N)c4Cl    		 (2E)-3-{6-[(1S)-1-(3-amino-2,6-dichlorophenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid
    18137
    E1N    		 2 C19 H22 Cl N2 InChI=1S/C19H21ClN2/c1-3-
    11-6-12-8-13(7-11)18-17(9
    -12)22(2)16-10-14(20)4-5-
    15(16)19(18)21/h4-6,10,12
    -13,21H,3,7-9H2,1-2H3/p+1
    /t12-,13+/m0/s1;
    UDYIKCNLONGUCX-QWHCGFSZSA-O    		 CCC1=C[C@@H]2Cc3c(c(c4ccc(cc4[n+]3C)Cl)N
    )[C@@H](C2)C1; CCC1=C[CH]2C[CH](C1)c3c(N
    )c4ccc(Cl)cc4[n+](C)c3C2; CCC1=C[C@H]2C[
    C@@H](C1)c3c(N)c4ccc(Cl)cc4[n+](C)c3C2;
    CCC1=CC2Cc3c(c(c4ccc(cc4[n+]3C)Cl)N)C(C2
    )C1    		 12-Amino-3-chloro-6,7,10,11-tetrahydro-5,9-dimethyl-7,11-methanocycloocta[b]quinolin-5-ium
    18138
    E1O    		 4 C11 H15 N2 O7 P S InChI=1S/C11H15N2O7PS/c1-
    6-10(14)8(3-13-9(5-22)11(
    15)16)7(2-12-6)4-20-21(17
    ,18)19/h2-3,9,14,22H,4-5H
    2,1H3,(H,15,16)(H2,17,18,
    19)/b13-3+/t9-/m0/s1;
    NUTWYOJHALJXFM-BIMOUXMDSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CS)C(O)
    =O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CS
    )C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N
    /[C@@H](CS)C(=O)O)O; Cc1ncc(CO[P](O)(O)=
    O)c(C=N[CH](CS)C(O)=O)c1O    		 (2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid
    18139
    E1P
    DB02419
    ZINC000002149356    		 1 C9 H15 N O3 InChI=1S/C9H15NO3/c1-2-13
    -9(12)8(11)10-6-4-3-5-7-1
    0/h2-7H2,1H3;
    ASBDXHCMVYVJQQ-UHFFFAOYSA-N    		 CCOC(=O)C(=O)N1CCCCC1; O=C(C(=O)OCC)N1CC
    CCC1    		 ETHYL OXO(PIPERIDIN-1-YL)ACETATE
    18140
    E1R    		 4 C13 H17 N2 O9 P InChI=1S/C13H17N2O9P/c1-7
    -12(17)10(9(3-14-7)5-24-2
    5(20,21)22)4-15-11(13(18)
    19)6-23-8(2)16/h3-4,11,17
    H,5-6H2,1-2H3,(H,18,19)(H
    2,20,21,22)/b15-4+/t11-/m
    0/s1;
    CDKXKQFHRCVQDP-WCFOZWBASA-N    		 CC(=O)OC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O
    )=O)C(O)=O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=
    N/[C@@H](COC(=O)C)C(=O)O)O; CC(=O)OC[C@H
    ](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O;
    Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(COC(=O)C)
    C(=O)O)O    		 (2S)-3-acetyloxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid
    18141
    E1S
    ZINC000087613123    		 1 C19 H22 N2 O4 S InChI=1S/C19H22N2O4S/c1-1
    2-2-9-16(26-12)14-6-3-13(
    4-7-14)5-10-17(22)21-15(1
    9(20)25)8-11-18(23)24/h2-
    4,6-7,9,15H,5,8,10-11H2,1
    H3,(H2,20,25)(H,21,22)(H,
    23,24)/t15-/m0/s1;
    XNDAUZRSIAEAAR-HNNXBMFYSA-N    		 Cc1sc(cc1)c2ccc(CCC(=O)N[CH](CCC(O)=O)C(
    N)=O)cc2; Cc1ccc(s1)c2ccc(cc2)CCC(=O)N[C
    @@H](CCC(=O)O)C(=O)N; Cc1sc(cc1)c2ccc(CC
    C(=O)N[C@@H](CCC(O)=O)C(N)=O)cc2; Cc1ccc
    (s1)c2ccc(cc2)CCC(=O)NC(CCC(=O)O)C(=O)N;
    O=C(O)CCC(C(=O)N)NC(=O)CCc2ccc(c1sc(cc1
    )C)cc2    		 N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamine
    18142
    E1T
    CHEMBL1379716
    ZINC000000151271    		 1 C9 H6 N2 O2 InChI=1S/C9H6N2O2/c12-9(1
    3)7-4-3-6-2-1-5-10-8(6)11
    -7/h1-5H,(H,12,13);
    SNLMOXFUCILIPL-UHFFFAOYSA-N    		 c1cc2ccc(nc2nc1)C(=O)O; OC(=O)c1ccc2cccn
    c2n1    		 1,8-naphthyridine-2-carboxylic acid
    18143
    E1U    		 12 C11 H16 N2 O11 P2 InChI=1S/C11H16N2O11P2/c1
    -6-10(14)8(7(2-12-6)4-23-
    25(17,18)19)3-13-9(11(15)
    16)5-24-26(20,21)22/h2-3,
    9,14H,4-5H2,1H3,(H,15,16)
    (H2,17,18,19)(H2,20,21,22
    )/t9-/m0/s1;
    OWXVBOWGCHCIMU-VIFPVBQESA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CO[P](O
    )(O)=O)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)
    c(C=N[CH](CO[P](O)(O)=O)C(O)=O)c1O; Cc1c
    (c(c(cn1)COP(=O)(O)O)C=NC(COP(=O)(O)O)C(
    =O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C
    @@H](COP(=O)(O)O)C(=O)O)O    		 (2S)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phosphonooxy-propanoic acid
    18144
    E1V    		 1 C23 H26 N2 O2 InChI=1S/C23H26N2O2/c1-2-
    27-23(26)22-15-20-14-19(1
    8-10-12-24-13-11-18)8-9-2
    1(20)25(22)16-17-6-4-3-5-
    7-17/h8-15,17H,2-7,16H2,1
    H3;
    NNPMKHYWTMMCKN-UHFFFAOYSA-N    		 CCOC(=O)c1cc2cc(ccc2n1CC3CCCCC3)c4ccncc4 ethyl 1-(cyclohexylmethyl)-5-pyridin-4-yl-indole-2-carboxylate
    18145
    E1W    		 2 C12 H12 Cl N5 O2 InChI=1S/C12H12ClN5O2/c1-
    6-3-8-12(7(2)11(6)13)18(1
    0(19)5-20-8)4-9-14-16-17-
    15-9/h3H,4-5H2,1-2H3,(H,1
    4,15,16,17);
    YZYWMDSEBRUKPG-UHFFFAOYSA-N    		 Cc1cc2c(c(c1Cl)C)N(C(=O)CO2)Cc3[nH]nnn3;
    Cc1cc2OCC(=O)N(Cc3[nH]nnn3)c2c(C)c1Cl    		 6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one
    18146
    E1X
    ZINC000058626727    		 0 C12 H17 N4 O8 P InChI=1S/C12H17N4O8P/c1-2
    -15-11(18)9-10(14-12(15)1
    9)16(5-13-9)8-3-6(17)7(24
    -8)4-23-25(20,21)22/h5-8,
    17H,2-4H2,1H3,(H,14,19)(H
    2,20,21,22)/t6-,7+,8+/m0/
    s1;
    VFHMPVNUUSNVNO-XLPZGREQSA-N    		 CCN1C(=O)Nc2n(cnc2C1=O)[CH]3C[CH](O)[CH]
    (CO[P](O)(O)=O)O3; CCN1C(=O)Nc2n(cnc2C1=
    O)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
    ; CCN1C(=O)c2c(n(cn2)C3CC(C(O3)COP(=O)(O
    )O)O)NC1=O; O=C3Nc1c(ncn1C2OC(C(O)C2)COP
    (=O)(O)O)C(=O)N3CC; CCN1C(=O)c2c(n(cn2)[
    C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)NC1=
    O    		 PHOSPHORIC ACID MONO-[5-(1-ETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-PURIN-9-YL)-3-HYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]ESTER;
    N1-ETHYL-2'-DEOXYXANTHOSINE 5'-MONOPHOSPHATE
    18147
    E1Z
    CHEMBL164868
    ZINC000005579377    		 1 C17 H22 N2 O3 InChI=1S/C17H22N2O3/c1-12
    (5-10-16(20)18-22)11-13(2
    )17(21)14-6-8-15(9-7-14)1
    9(3)4/h5-11,13,22H,1-4H3,
    (H,18,20)/b10-5+,12-11+/t
    13-/m0/s1;
    RTKIYFITIVXBLE-LEJRBOCMSA-N    		 C[C@@H](\C=C(C)\C=C\C(=O)NO)C(=O)c1ccc(c
    c1)N(C)C; C[CH](C=C(C)C=CC(=O)NO)C(=O)c1
    ccc(cc1)N(C)C; CC(C=C(C)C=CC(=O)NO)C(=O)
    c1ccc(cc1)N(C)C; C[C@@H](/C=C(\C)/C=C/C(
    =O)NO)C(=O)c1ccc(cc1)N(C)C    		 S-Trichostatin A
    18148
    E20
    CHEMBL107316
    DB07701
    ZINC000000897251    		 7 C24 H29 N O3 InChI=1S/C24H29NO3/c1-27-
    22-14-19-13-20(24(26)21(1
    9)15-23(22)28-2)12-17-8-1
    0-25(11-9-17)16-18-6-4-3-
    5-7-18/h3-7,14-15,17,20H,
    8-13,16H2,1-2H3/t20-/m1/s
    1;
    ADEBPBSSDYVVLD-HXUWFJFHSA-N    		 COc1cc2c(cc1OC)C(=O)C(C2)CC3CCN(CC3)Cc4c
    cccc4; COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3
    CCN(CC3)Cc4ccccc4; O=C2c1cc(OC)c(OC)cc1C
    C2CC4CCN(Cc3ccccc3)CC4; COc1cc2C[CH](CC3
    CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC; COc1cc2C
    [C@@H](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC    		 1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE;
    E2020
    18149
    E21
    ZINC000255264223    		 12 C45 H74 O12 InChI=1S/C45H74O12/c1-12-
    33-17-15-13-14-16-26(4)42
    (52)44(11,54)43(53)31(9)4
    0(51)30(8)39(50)29(7)38(4
    9)25(3)18-19-37(48)55-41-
    28(6)36(23-34(33)47)57-45
    (32(41)10)21-20-24(2)35(5
    6-45)22-27(5)46/h13-15,17
    -19,24-36,38,40-42,46-47,
    49,51-52,54H,12,16,20-23H
    2,1-11H3/b14-13+,17-15+,1
    9-18+/t24-,25-,26+,27+,28
    +,29-,30-,31-,32-,33-,34+
    ,35-,36-,38+,40+,41+,42-,
    44+,45+/m0/s1;
    SCVGLVGTMYJVOI-AAYFJTACSA-N    		 CCC1C=CC=CCC(C(C(C(=O)C(C(C(C(=O)C(C(C(C
    =CC(=O)OC2C(C(CC1O)OC3(C2C)CCC(C(O3)CC(C
    )O)C)C)C)O)C)C)O)C)(C)O)O)C; CC[CH]1C=CC
    =CC[CH](C)[CH](O)[C](C)(O)C(=O)[CH](C)[C
    H](O)[CH](C)C(=O)[CH](C)[CH](O)[CH](C)C=
    CC(=O)O[CH]2[CH](C)[CH](C[CH]1O)O[C]3(CC
    [CH](C)[CH](C[CH](C)O)O3)[CH]2C; CC1C3(O
    C2C(C1OC(=O)C=CC(C)C(O)C(C)C(=O)C(C(O)C(
    C)C(=O)C(C(O)C(CC=CC=CC(CC)C(O)C2)C)(C)O
    )C)C)OC(C(CC3)C)CC(C)O; CC[C@H]1/C=C/C=C
    /C[C@H]([C@@H]([C@@](C(=O)[C@H]([C@@H]([
    C@H](C(=O)[C@H]([C@@H]([C@H](/C=C/C(=O)O
    [C@@H]2[C@@H]([C@H](C[C@H]1O)O[C@@]3([C@
    H]2C)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)
    C)O)C)C)O)C)(C)O)O)C; CC[C@H]1/C=C/C=C/C
    [C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](
    C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O
    )[C@@H](C)\C=C\C(=O)O[C@@H]2[C@H](C)[C@H
    ](C[C@H]1O)O[C@]3(CC[C@H](C)[C@H](C[C@@H
    ](C)O)O3)[C@H]2C    		 21-hydroxy-oligomycin
    18150
    E22
    ZINC000210333994    		 1 C27 H30 N4 O4 InChI=1S/C27H30N4O4/c28-1
    8-24(32)22(17-21-12-7-15-
    29-26(21)34)31-27(35)23(1
    6-20-10-5-2-6-11-20)30-25
    (33)14-13-19-8-3-1-4-9-19
    /h1-6,8-11,13-14,21-24,32
    H,7,12,15-17H2,(H,29,34)(
    H,30,33)(H,31,35)/b14-13+
    /t21-,22-,23-,24-/m0/s1;
    UJFNOZFDUMAJFU-XSAZPJIKSA-N    		 O[C@@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O
    )[C@H](Cc2ccccc2)NC(=O)\C=C\c3ccccc3; c1
    ccc(cc1)CC(C(=O)NC(CC2CCCNC2=O)C(C#N)O)N
    C(=O)C=Cc3ccccc3; O[CH](C#N)[CH](C[CH]1C
    CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C=Cc3
    ccccc3; c1ccc(cc1)C[C@@H](C(=O)N[C@@H](C
    [C@@H]2CCCNC2=O)[C@H](C#N)O)NC(=O)/C=C/c
    3ccccc3    		 (2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide
    18151
    E23    		 8 C19 H20 F3 N O InChI=1S/C19H20F3NO/c1-18
    (2,3)14-10-8-13(9-11-14)1
    2-23-17(24)15-6-4-5-7-16(
    15)19(20,21)22/h4-11H,12H
    2,1-3H3,(H,23,24);
    RYYHDFPDKHYSSE-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)CNC(=O)c2ccccc2C(F)(F)
    F; O=C(NCc1ccc(cc1)C(C)(C)C)c2ccccc2C(F)
    (F)F; CC(C)(C)c1ccc(CNC(=O)c2ccccc2C(F)(
    F)F)cc1    		 N-(4-tert-butylbenzyl)-2-(trifluoromethyl)benzamide
    18152
    E24
    ZINC000006284606    		 6 C15 H10 Cl2 F3 N O InChI=1S/C15H10Cl2F3NO/c1
    6-10-6-5-9(13(17)7-10)8-2
    1-14(22)11-3-1-2-4-12(11)
    15(18,19)20/h1-7H,8H2,(H,
    21,22);
    JPTXMUZNWHRWNU-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)NCc2ccc(cc2Cl)Cl)C(F)(F)
    F; Clc1c(ccc(c1)Cl)CNC(=O)c2c(cccc2)C(F)
    (F)F; FC(F)(F)c1ccccc1C(=O)NCc2ccc(Cl)cc
    2Cl    		 N-(2,4-dichlorobenzyl)-2-(trifluoromethyl)benzamide
    18153
    E26
    CHEMBL1097999
    DB11687
    ZINC000034374629    		 1 C21 H27 N O6 InChI=1S/C21H27NO6/c1-4-2
    2-15-10-14-6-5-7-16(23)20
    (26)17(24)9-8-12(2)13(3)2
    8-21(27)19(14)18(25)11-15
    /h5-6,8-13,16,20,22-23,25
    -26H,4,7H2,1-3H3/b6-5+,9-
    8-/t12-,13+,16+,20+/m1/s1;
    MWUFVYLAWAXDHQ-HMNLTAHHSA-N    		 CCNc1cc2c(c(c1)O)C(=O)OC(C(C=CC(=O)C(C(C
    C=C2)O)O)C)C; CCNc1cc(O)c2C(=O)O[C@@H](C
    )[C@H](C)\C=C/C(=O)[C@@H](O)[C@@H](O)C/C
    =C/c2c1; CCNc1cc(O)c2C(=O)O[CH](C)[CH](C
    )C=CC(=O)[CH](O)[CH](O)CC=Cc2c1; CCNc1cc
    \2c(c(c1)O)C(=O)O[C@H]([C@@H](/C=C\C(=O)
    [C@H]([C@H](C/C=C2)O)O)C)C    		 (4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
    18154
    E27
    CHEMBL1271639
    ZINC000064512738    		 1 C18 H13 Cl N4 O3 S2 InChI=1S/C18H13ClN4O3S2/c
    19-12-6-5-10(7-16(12)28(2
    0,25)26)15(24)9-27-18-22-
    14-8-21-13-4-2-1-3-11(13)
    17(14)23-18/h1-8H,9H2,(H,
    22,23)(H2,20,25,26);
    APUFNRAMLCSAKF-UHFFFAOYSA-N    		 O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)CSc4nc3cnc2
    ccccc2c3n4; c1ccc2c(c1)c3c(cn2)nc([nH]3)
    SCC(=O)c4ccc(c(c4)S(=O)(=O)N)Cl; N[S](=O
    )(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3c(cnc4cc
    ccc34)n2    		 2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide
    18155
    E28
    ZINC000071788646    		 1 C25 H22 F3 N5 O2 InChI=1S/C25H22F3N5O2/c26
    -25(27,28)20-8-15(2-3-17(
    20)10-29)19-13-32-33-23(1
    9)18-9-21(30-12-18)24(34)
    31-11-14-1-4-22-16(7-14)5
    -6-35-22/h1-4,7-9,12-13,3
    0H,5-6,10-11,29H2,(H,31,3
    4)(H,32,33);
    DLMAYQISDQVCSC-UHFFFAOYSA-N    		 c1cc2c(cc1CNC(=O)c3cc(c[nH]3)c4c(cn[nH]4
    )c5ccc(c(c5)C(F)(F)F)CN)CCO2; NCc1ccc(cc
    1C(F)(F)F)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc
    4ccc5OCCc5c4; FC(F)(F)c1c(ccc(c1)c2cnnc2
    c3cc(nc3)C(=O)NCc5cc4c(OCC4)cc5)CN    		 4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide
    18156
    E29
    ZINC000113916835    		 0 C10 H7 Cl N4 O2 InChI=1S/C10H7ClN4O2/c11-
    8-2-3-9(15-6-12-13-14-15)
    7(5-8)1-4-10(16)17/h1-6H,
    (H,16,17)/b4-1+;
    GSAATTZBRNUOQM-DAFODLJHSA-N    		 c1cc(c(cc1Cl)C=CC(=O)O)n2cnnn2; OC(=O)C=
    Cc1cc(Cl)ccc1n2cnnn2; c1cc(c(cc1Cl)/C=C/
    C(=O)O)n2cnnn2; O=C(O)\C=C\c1cc(Cl)ccc1n
    2nnnc2; OC(=O)\C=C\c1cc(Cl)ccc1n2cnnn2    		 (2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoic acid
    18157
    E2A    		 1 ? InChI=1S/C17H20O5/c1-17(1
    6(20)21-2)9-8-14(18)13(10
    -17)15(19)22-11-12-6-4-3-
    5-7-12/h3-7,13H,8-11H2,1-
    2H3/t13-,17+/m1/s1;
    GCPXSVVUBYVMMX-DYVFJYSZSA-N    		 COC(=O)[C@@]1(C)CCC(=O)[C@@H](C1)C(=O)OC
    c2ccccc2; COC(=O)[C]1(C)CCC(=O)[CH](C1)C
    (=O)OCc2ccccc2; C[C@@]1(CCC(=O)[C@@H](C1
    )C(=O)OCc2ccccc2)C(=O)OC; CC1(CCC(=O)C(C
    1)C(=O)OCc2ccccc2)C(=O)OC    		 ~{O}1-methyl ~{O}3-(phenylmethyl) (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
    18158
    E2B
    CHEMBL410242
    ZINC000029131909    		 2 C26 H31 N O3 InChI=1S/C26H31NO3/c1-26-
    10-9-21-20-8-6-19(28)13-1
    6(20)5-7-22(21)23(26)14-1
    8(24(26)29)12-15-3-2-4-17
    (11-15)25(27)30/h2-4,6,8,
    11,13,18,21-24,28-29H,5,7
    ,9-10,12,14H2,1H3,(H2,27,
    30)/t18-,21+,22+,23-,24-,
    26-/m0/s1;
    RSVOVHDOLNWYER-RYZVYYIHSA-N    		 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[
    CH](Cc5cccc(c5)C(N)=O)[CH]2O; C[C@]12CC[
    C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C
    @@H]2O)Cc5cccc(c5)C(=O)N)O; O=C(N)c1cc(c
    cc1)CC5CC4C3C(c2ccc(O)cc2CC3)CCC4(C)C5O;
    CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5cccc(c
    5)C(=O)N)O; C[C@]12CC[C@H]3[C@@H](CCc4cc
    (O)ccc34)[C@@H]1C[C@H](Cc5cccc(c5)C(N)=O
    )[C@@H]2O    		 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
    18159
    E2C    		 1 C21 H27 Cl N2 O InChI=1S/C21H27ClN2O/c1-3
    -23(4-2)14-8-5-9-15-24-18
    -10-6-7-11-20(18)25-21-13
    -12-17(22)16-19(21)24/h6-
    7,10-13,16H,3-5,8-9,14-15
    H2,1-2H3;
    UVWATVYWPWOHHD-UHFFFAOYSA-N    		 CCN(CC)CCCCCN1c2ccccc2Oc3c1cc(cc3)Cl; CC
    N(CC)CCCCCN1c2ccccc2Oc3ccc(Cl)cc13    		 5-(2-chloranylphenoxazin-10-yl)-~{N},~{N}-diethyl-pentan-1-amine
    18160
    E2E    		 6 C26 H23 Cl2 F N6 O4 InChI=1S/C26H23Cl2FN6O4/c
    1-13-12-39-5-4-35(13)21-8
    -20(18(28)9-32-21)33-22(3
    6)11-34-10-16(23-19(29)2-
    3-31-26(23)34)14-6-15(25(
    30)38)24(37)17(27)7-14/h2
    -3,6-10,13,37H,4-5,11-12H
    2,1H3,(H2,30,38)(H,32,33,
    36)/t13-/m0/s1;
    XZZWYZPPFZFZCC-ZDUSSCGKSA-N    		 CC1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3n
    ccc4F)c5cc(c(c(c5)Cl)O)C(=O)N; C[C@H]1CO
    CCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(
    N)=O)c5c(F)ccnc35)c(Cl)cn2; C[CH]1COCCN1
    c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O
    )c5c(F)ccnc35)c(Cl)cn2; NC(=O)c1cc(cc(Cl
    )c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2C)c
    2nccc(F)c21; C[C@H]1COCCN1c2cc(c(cn2)Cl)
    NC(=O)Cn3cc(c4c3nccc4F)c5cc(c(c(c5)Cl)O)
    C(=O)N    		 3-chloro-5-{1-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-hydroxybenzamide
    18161
    E2F    		 1 C19 H21 Cl N2 O InChI=1S/C19H21ClN2O/c20-
    15-5-6-19-17(13-15)22(12-
    9-14-7-10-21-11-8-14)16-3
    -1-2-4-18(16)23-19/h1-6,1
    3-14,21H,7-12H2;
    FAAYNSPZJRWJJC-UHFFFAOYSA-N    		 Clc1ccc2Oc3ccccc3N(CCC4CCNCC4)c2c1; c1cc
    c2c(c1)N(c3cc(ccc3O2)Cl)CCC4CCNCC4    		 2-chloranyl-10-(2-piperidin-4-ylethyl)phenoxazine
    18162
    E2G    		 0 C15 H20 N6 O3 InChI=1S/C15H20N6O3/c1-9-
    19-20-13(8-18-15(24)14(16
    )23)21(9)12-6-4-3-5-11(12
    )7-17-10(2)22/h3-6,14,23H
    ,7-8,16H2,1-2H3,(H,17,22)
    (H,18,24)/t14-/m1/s1;
    PQGQFFWWFJTNFO-CQSZACIVSA-N    		 CC(=O)NCc1ccccc1n2c(C)nnc2CNC(=O)[C@H](N
    )O; CC(=O)NCc1ccccc1n2c(C)nnc2CNC(=O)[CH
    ](N)O; C(NC(C(N)O)=O)c1nnc(C)n1c2c(cccc2
    )CNC(C)=O; Cc1nnc(n1c2ccccc2CNC(=O)C)CNC
    (=O)C(N)O    		 (2R)-N-[(4-{2-[(acetylamino)methyl]phenyl}-5-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-amino-2-hydroxyacetamide
    18163
    E2H
    CHEMBL135191
    ZINC000000008767    		 8 C9 H10 Cl N3 O2 S2 InChI=1S/C9H10ClN3O2S2/c1
    -9(2-3-9)12-8-11-5-4-6(10
    )16-7(5)17(14,15)13-8/h4H
    ,2-3H2,1H3,(H2,11,12,13);
    KYSFUHHFTIGRJN-UHFFFAOYSA-N    		 CC1(CC1)NC2=NS(=O)(=O)c3c(cc(s3)Cl)N2; C
    C1(CC1)NC2=N[S](=O)(=O)c3sc(Cl)cc3N2    		 6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine
    18164
    E2I
    CHEMBL2011154
    ZINC000084632731    		 1 C16 H19 N3 O3 S2 InChI=1S/C16H19N3O3S2/c1-
    2-3-4-12-9-18-16(19-10-12
    )23-11-15(20)13-5-7-14(8-
    6-13)24(17,21)22/h5-10H,2
    -4,11H2,1H3,(H2,17,21,22);
    CLDNCMHZQXFDJO-UHFFFAOYSA-N    		 CCCCc1cnc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)
    nc1; O=S(=O)(N)c2ccc(C(=O)CSc1ncc(cn1)CC
    CC)cc2; CCCCc1cnc(nc1)SCC(=O)c2ccc(cc2)S
    (=O)(=O)N    		 4-{[(5-butylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
    18165
    E2J
    CHEMBL267777
    DB12693
    ZINC000000538314    		 1 C27 H25 F2 N3 O S InChI=1S/C27H25F2N3OS/c1-
    18-24(26(33)32-16-17-34-2
    7(32)30-18)12-15-31-13-10
    -21(11-14-31)25(19-2-6-22
    (28)7-3-19)20-4-8-23(29)9
    -5-20/h2-9,16-17H,10-15H2
    ,1H3;
    JUQLTPCYUFPYKE-UHFFFAOYSA-N    		 C5=4N(C(C(CCN1CCC(\CC1)=C(/c2ccc(cc2)F)c
    3ccc(F)cc3)=C(N=4)C)=O)C=CS5; CC1=C(CCN2
    CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)
    N5C=CSC5=N1; CC1=C(C(=O)N2C=CSC2=N1)CCN3
    CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3    		 6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one;
    Ritanserin
    18166
    E2K    		 1 C14 H18 N8 O5 S InChI=1S/C14H18N8O5S/c15-
    11-8-12(18-5-17-11)22(14(
    20-8)28-3-1-2-7(23)24)13-
    10(26)9(25)6(27-13)4-19-2
    1-16/h5-6,9-10,13,25-26H,
    1-4H2,(H,23,24)(H2,15,17,
    18)/t6-,9-,10-,13-/m1/s1;
    YDCJYDBENZTCNX-ZRFIDHNTSA-N    		 Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O
    )[CH]3O)c(SCCCC(O)=O)nc12; c1nc(c2c(n1)n
    (c(n2)SCCCC(=O)O)C3C(C(C(O3)CN=[N+]=[N-]
    )O)O)N; Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=
    [N-])[C@@H](O)[C@H]3O)c(SCCCC(O)=O)nc12;
    c1nc(c2c(n1)n(c(n2)SCCCC(=O)O)[C@H]3[C@
    @H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O)N    		 4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylbutanoic acid
    18167
    E2L    		 1 C20 H23 Cl N2 O InChI=1S/C20H23ClN2O/c21-
    16-9-10-20-18(13-16)23(17
    -7-1-2-8-19(17)24-20)12-4
    -6-15-5-3-11-22-14-15/h1-
    2,7-10,13,15,22H,3-6,11-1
    2,14H2/t15-/m0/s1;
    WQNGMCVEBYRHCN-HNNXBMFYSA-N    		 c1ccc2c(c1)N(c3cc(ccc3O2)Cl)CCCC4CCCNC4;
    Clc1ccc2Oc3ccccc3N(CCC[CH]4CCCNC4)c2c1;
    c1ccc2c(c1)N(c3cc(ccc3O2)Cl)CCC[C@@H]4C
    CCNC4; Clc1ccc2Oc3ccccc3N(CCC[C@@H]4CCCN
    C4)c2c1    		 2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine
    18168
    E2M
    CHEMBL452882
    ZINC000101208428    		 3 C29 H29 F6 N O5 S InChI=1S/C29H29F6NO5S/c30
    -28(31,32)25-19(10-12-24(
    37)36-13-15-40-16-14-36)9
    -11-23(26(25)29(33,34)35)
    42-22-4-2-1-3-21(22)41-17
    -18-5-7-20(8-6-18)27(38)3
    9/h1-4,9-12,18,20H,5-8,13
    -17H2,(H,38,39)/b12-10+/t
    18-,20+;
    AXSOGTWJBSDWJQ-WZEPYWGYSA-N    		 c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(c(c
    3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4; O
    C(=O)[CH]1CC[CH](CC1)COc2ccccc2Sc3ccc(C=
    CC(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F; OC
    (=O)[C@@H]1CC[C@@H](CC1)COc2ccccc2Sc3ccc
    (/C=C/C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)
    F; c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(
    c(c3C(F)(F)F)C(F)(F)F)C=CC(=O)N4CCOCC4;
    O=C(\C=C\c3ccc(Sc2ccccc2OCC1CCC(C(=O)O)C
    C1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4    		 cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid
    18169
    E2N
    CHEMBL4458056    		 2 C13 H11 F3 N2 O4 InChI=1S/C13H11F3N2O4/c1-
    18-9(10(12(20)21)11(19)17
    -18)6-22-8-4-2-3-7(5-8)13
    (14,15)16/h2-5H,6H2,1H3,(
    H,17,19)(H,20,21);
    ZOSMQYUVHWSYCZ-UHFFFAOYSA-N    		 Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F;
    Cn1c(c(c(n1)O)C(=O)O)COc2cccc(c2)C(F)(F
    )F    		 1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
    18170
    E2O    		 1 C19 H22 Cl N3 O InChI=1S/C19H22ClN3O/c20-
    15-5-6-18-17(11-15)23(16-
    7-9-22-13-19(16)24-18)10-
    2-4-14-3-1-8-21-12-14/h5-
    7,9,11,13-14,21H,1-4,8,10
    ,12H2/t14-/m0/s1;
    AIRHAMAPWMWFAI-AWEZNQCLSA-N    		 Clc1ccc2Oc3cnccc3N(CCC[C@@H]4CCCNC4)c2c1
    ; c1cc2c(cc1Cl)N(c3ccncc3O2)CCC[C@@H]4CC
    CNC4; Clc1ccc2Oc3cnccc3N(CCC[CH]4CCCNC4)
    c2c1; c1cc2c(cc1Cl)N(c3ccncc3O2)CCCC4CCC
    NC4    		 7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazine
    18171
    E2P
    ZINC000005273623    		 1 C20 H30 O4 InChI=1S/C20H30O4/c1-2-3-
    6-9-17(21)14-12-16-13-15-
    19(22)18(16)10-7-4-5-8-11
    -20(23)24/h4,7,12,14,17,2
    1H,2-3,5-6,8-11,13,15H2,1
    H3,(H,23,24)/b7-4-,14-12+
    /t17-/m1/s1;
    PRFXRIUZNKLRHM-RYPCXPIFSA-N    		 O=C1C(=C(/C=C/C(O)CCCCC)CC1)C\C=C/CCCC(=
    O)O; CCCCC[C@H](\C=C\C1=C(C(=O)CC1)C\C=C
    /CCCC(=O)O)O; CCCCCC(C=CC1=C(C(=O)CC1)CC
    =CCCCC(=O)O)O; CCCCC[CH](O)C=CC1=C(CC=CC
    CCC(O)=O)C(=O)CC1; CCCCC[C@@H](O)\C=C\C1
    =C(C\C=C/CCCC(O)=O)C(=O)CC1    		 PROSTAGLANDIN B2
    18172
    E2Q
    CHEMBL222519
    ZINC000008585017    		 21 C12 H8 N4 O6 S InChI=1S/C12H8N4O6S/c13-2
    3(21,22)8-3-1-2-5-9(8)7(1
    6(19)20)4-6-10(5)15-12(18
    )11(17)14-6/h1-4H,(H,14,1
    7)(H,15,18)(H2,13,21,22);
    UQNAFPHGVPVTAL-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cccc2c3NC(=O)C(=O)Nc3cc(c1
    2)[N+]([O-])=O; c1cc2c(c(c1)S(=O)(=O)N)c
    (cc3c2NC(=O)C(=O)N3)[N+](=O)[O-]    		 6-nitro-2,3-bis(oxidanylidene)-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide
    18173
    E2R    		 1 C19 H21 Cl N2 O InChI=1S/C19H21ClN2O/c20-
    14-7-10-19-17(11-14)22(12
    -13-5-8-15(21)9-6-13)16-3
    -1-2-4-18(16)23-19/h1-4,7
    ,10-11,13,15H,5-6,8-9,12,
    21H2/t13-,15-;
    MPTVFYKUPILTGI-CTYIDZIISA-N    		 N[CH]1CC[CH](CC1)CN2c3ccccc3Oc4ccc(Cl)cc
    24; N[C@@H]1CC[C@H](CC1)CN2c3ccccc3Oc4cc
    c(Cl)cc24; c1ccc2c(c1)N(c3cc(ccc3O2)Cl)C
    C4CCC(CC4)N    		 4-[(2-chloranylphenoxazin-10-yl)methyl]cyclohexan-1-amine
    18174
    E2T
    CHEMBL4203144    		 2 C26 H24 N2 O6 InChI=1S/C26H24N2O6/c1-5-
    32-22-9-8-17(15(2)29)14-2
    1(22)18-11-19(24-16(3)34-
    28(4)26(24)31)13-20(12-18
    )27-25(30)23-7-6-10-33-23
    /h6-14H,5H2,1-4H3,(H,27,3
    0);
    STAVPWADWLEVHH-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)C4=
    C(ON(C4=O)C)C)C(=O)C; CCOc1ccc(cc1c2cc(N
    C(=O)c3occc3)cc(c2)C4=C(C)ON(C)C4=O)C(C)
    =O    		 ~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
    18175
    E2U    		 1 C20 H25 Cl N4 O InChI=1S/C20H25ClN4O/c21-
    16-1-2-19-18(13-16)25(17-
    3-8-23-14-20(17)26-19)11-
    6-15-4-9-24(10-5-15)12-7-
    22/h1-3,8,13-15H,4-7,9-12
    ,22H2;
    JTIZNTMOQMLDDF-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)N(c3ccncc3O2)CCC4CCN(CC4)CC
    N; NCCN1CCC(CC1)CCN2c3ccncc3Oc4ccc(Cl)cc
    24    		 2-[4-[2-(7-chloranylpyrido[3,4-b][1,4]benzoxazin-5-yl)ethyl]piperidin-1-yl]ethanamine
    18176
    E2V    		 0 C38 H74 O4 InChI=1S/C38H74O4/c1-4-6-
    8-10-12-14-16-18-19-20-22
    -23-25-27-29-31-33-37(39)
    41-35-36(3)42-38(40)34-32
    -30-28-26-24-21-17-15-13-
    11-9-7-5-2/h36H,4-35H2,1-
    3H3/t36-/m1/s1;
    AZEJVFRTMDKJQJ-PSXMRANNSA-N    		 C(CCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O
    )C)CCCCCCCCC; CCCCCCCCCCCCCCCCCCC(=O)OC[
    C@@H](C)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCC
    CCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCCCCC
    CCCC; CCCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O
    )CCCCCCCCCCCCCCC    		 (2R)-2-(hexadecanoyloxy)propyl nonadecanoate
    18177
    E2W    		 3 C23 H27 Cl N4 O2 InChI=1S/C23H27ClN4O2/c24
    -15-8-10-20-18(13-15)23(1
    7-6-1-2-7-19(17)28-20)25-
    12-4-3-5-16-9-11-22(29)21
    (27-16)14-26-30/h8-11,13,
    26,29-30H,1-7,12,14H2,(H,
    25,28);
    RLEDPUMYLSBQMO-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)c(c3c(n2)CCCC3)NCCCCc4ccc(c
    (n4)CNO)O; ONCc1nc(CCCCNc2c3CCCCc3nc4ccc
    (Cl)cc24)ccc1O    		 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol
    18178
    E2X    		 1 C19 H23 Cl N4 O InChI=1S/C19H23ClN4O/c20-
    14-9-17-18(10-15(14)21)25
    -19-12-23-7-5-16(19)24(17
    )8-2-4-13-3-1-6-22-11-13/
    h5,7,9-10,12-13,22H,1-4,6
    ,8,11,21H2/t13-/m0/s1;
    BAZHJGICWCQPTH-ZDUSSCGKSA-N    		 c1cncc2c1N(c3cc(c(cc3O2)N)Cl)CCC[C@@H]4C
    CCNC4; Nc1cc2Oc3cnccc3N(CCC[CH]4CCCNC4)c
    2cc1Cl; c1cncc2c1N(c3cc(c(cc3O2)N)Cl)CCC
    C4CCCNC4; Nc1cc2Oc3cnccc3N(CCC[C@@H]4CCC
    NC4)c2cc1Cl    		 7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazin-8-amine
    18179
    E2Y    		 1 C12 H13 N O3 InChI=1S/C12H13NO3/c1-12(
    2)15-7-9-5-8(10(14)6-13)3
    -4-11(9)16-12/h3-5,10,14H
    ,7H2,1-2H3/t10-/m0/s1;
    MMAANSPOXIONGY-JTQLQIEISA-N    		 CC1(C)OCc2cc(ccc2O1)[C@@H](O)C#N; CC1(OC
    c2cc(ccc2O1)C(C#N)O)C; CC1(OCc2cc(ccc2O1
    )[C@H](C#N)O)C; CC1(C)OCc2cc(ccc2O1)[CH]
    (O)C#N    		 (R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile;
    (R)-alpha-Hydroxy-2,2-dimethyl-4H-1,3-benzodioxin-6-acetonitrile
    18180
    E2Z
    CHEMBL3547106
    ZINC000263621351    		 4 C17 H18 F N5 InChI=1S/C17H18FN5/c18-15
    -3-1-2-14(12-15)4-7-19-8-
    5-16-6-9-21-17(22-16)23-1
    1-10-20-13-23/h1-3,6,9-13
    ,19H,4-5,7-8H2;
    ZPTNPJCYGBTULC-UHFFFAOYSA-N    		 c1cc(cc(c1)F)CCNCCc2ccnc(n2)n3ccnc3; Fc1
    cccc(c1)CCNCCc2nc(ncc2)n3ccnc3; Fc1cccc(
    CCNCCc2ccnc(n2)n3ccnc3)c1    		 2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine;
    2-(2-(1H-Imidazol-1-yl)pyrimidin-4-yl)-n-(3-fluorophenethyl)ethan-1-amine
    18181
    E30
    ZINC000019779350    		 0 C7 H7 N5 InChI=1S/C7H7N5/c8-6-3-1-
    5(2-4-6)7-9-11-12-10-7/h1
    -4H,8H2,(H,9,10,11,12);
    KTPONJJKCBOJCQ-UHFFFAOYSA-N    		 c1cc(ccc1c2[nH]nnn2)N; n1nnnc1c2ccc(N)cc
    2; Nc1ccc(cc1)c2[nH]nnn2    		 4-(1H-tetrazol-5-yl)aniline
    18182
    E31
    CHEMBL4573171    		 4 C21 H20 Cl N3 O InChI=1S/C21H20ClN3O/c1-2
    -18-13-19(10-14-6-8-15(9-
    7-14)11-20(23)26)25-21(24
    -18)16-4-3-5-17(22)12-16/
    h3-9,12-13H,2,10-11H2,1H3
    ,(H2,23,26);
    FUJWOWGJBPZCTE-UHFFFAOYSA-N    		 CCc1cc(Cc2ccc(CC(N)=O)cc2)nc(n1)c3cccc(C
    l)c3; CCc2nc(nc(Cc1ccc(CC(=O)N)cc1)c2)c3
    cc(Cl)ccc3; CCc1cc(nc(n1)c2cccc(c2)Cl)Cc
    3ccc(cc3)CC(=O)N    		 2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
    18183
    E32
    CHEMBL4210894    		 4 C17 H18 F N5 O InChI=1S/C17H18FN5O/c18-1
    2-7-14-15(8-13(12)21-5-3-
    10(19)9-21)23(11-1-2-11)1
    7(24)16-20-4-6-22(14)16/h
    4,6-8,10-11H,1-3,5,9,19H2
    /t10-/m0/s1;
    FBYRCTKKXBIHCM-JTQLQIEISA-N    		 N[CH]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3
    cc2F; c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CC
    [C@@H](C4)N)F)C5CC5; c1cn-2c(n1)C(=O)N(c
    3c2cc(c(c3)N4CCC(C4)N)F)C5CC5; N[C@H]1CC
    N(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F    		 7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one
    18184
    E33    		 2 C19 H28 N2 O3 S InChI=1S/C19H28N2O3S/c1-3
    -25(22,23)21-9-4-5-15-13-
    20-10-8-14-11-16(24-2)6-7
    -17(14)19(20)12-18(15)21/
    h6-7,11,15,18-19H,3-5,8-1
    0,12-13H2,1-2H3/t15-,18+,
    19-/m1/s1;
    UMGBFFAJXFXOIL-AYOQOUSVSA-N    		 CCS(=O)(=O)N1CCCC2C1CC3c4ccc(cc4CCN3C2)O
    C; CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@@H]3
    c4ccc(cc4CCN3C2)OC; CC[S](=O)(=O)N1CCC[C
    H]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12; CC[S](
    =O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@H
    ]3C[C@H]12    		 (8~{a}~{R},12~{a}~{S},13~{a}~{R})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
    18185
    E34
    ZINC000000071497    		 1 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c1-2-1
    3-9(12)6-3-4-7(10)8(11)5-
    6/h3-5H,2,10-11H2,1H3;
    NUJBTXFFJUGENN-UHFFFAOYSA-N    		 CCOC(=O)c1ccc(N)c(N)c1; O=C(OCC)c1cc(N)c
    (N)cc1; CCOC(=O)c1ccc(c(c1)N)N    		 ethyl 3,4-diaminobenzoate
    18186
    E35
    CHEMBL448695
    ZINC000000338210    		 2 C9 H10 O4 InChI=1S/C9H10O4/c1-2-13-
    9(12)6-3-7(10)5-8(11)4-6/
    h3-5,10-11H,2H2,1H3;
    APHYVLPIZUVDTK-UHFFFAOYSA-N    		 CCOC(=O)c1cc(cc(c1)O)O; O=C(OCC)c1cc(O)c
    c(O)c1; CCOC(=O)c1cc(O)cc(O)c1    		 ethyl 3,5-dihydroxybenzoate
    18187
    E36
    CHEMBL1232443
    ZINC000058650314    		 1 C17 H14 Cl N3 O5 S2 InChI=1S/C17H14ClN3O5S2/c
    18-10-2-1-9(5-16(10)28(19
    ,23)24)13(22)8-27-17-20-1
    1-6-14-15(7-12(11)21-17)2
    6-4-3-25-14/h1-2,5-7H,3-4
    ,8H2,(H,20,21)(H2,19,23,2
    4);
    CPDWGRXCTGPNOE-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)CSc2[nH]c3cc4c(cc3n2)OCCO
    4)S(=O)(=O)N)Cl; O=S(=O)(N)c1c(Cl)ccc(c1
    )C(=O)CSc2nc4c(n2)cc3OCCOc3c4; N[S](=O)(
    =O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3cc4OCCOc4c
    c3n2    		 2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]benzenesulfonamide
    18188
    E37
    CHEMBL4761188
    ZINC000089469596    		 1 C22 H20 N2 O4 S InChI=1S/C22H20N2O4S/c23-
    21(27)18(10-11-20(25)26)2
    4-22(28)16-8-6-15(7-9-16)
    19-12-17(13-29-19)14-4-2-
    1-3-5-14/h1-9,12-13,18H,1
    0-11H2,(H2,23,27)(H,24,28
    )(H,25,26)/t18-/m0/s1;
    ADDJDJQFPKUMAF-SFHVURJKSA-N    		 NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)c2s
    cc(c2)c3ccccc3; c1ccc(cc1)c2cc(sc2)c3ccc
    (cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N; O=C(O
    )CCC(C(=O)N)NC(=O)c3ccc(c2scc(c1ccccc1)c
    2)cc3; c1ccc(cc1)c2cc(sc2)c3ccc(cc3)C(=O
    )NC(CCC(=O)O)C(=O)N; NC(=O)[CH](CCC(O)=O
    )NC(=O)c1ccc(cc1)c2scc(c2)c3ccccc3    		 N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine
    18189
    E38
    CHEMBL1271638
    ZINC000064512395    		 1 C15 H11 Br Cl N3 O3 S2 InChI=1S/C15H11BrClN3O3S2
    /c16-9-2-4-11-12(6-9)20-1
    5(19-11)24-7-13(21)8-1-3-
    10(17)14(5-8)25(18,22)23/
    h1-6H,7H2,(H,19,20)(H2,18
    ,22,23);
    ABLVCEKUEJSYQL-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3c
    cc(Br)cc3n2; O=S(=O)(N)c1c(Cl)ccc(c1)C(=
    O)CSc3nc2cc(Br)ccc2n3; c1cc(c(cc1C(=O)CS
    c2[nH]c3ccc(cc3n2)Br)S(=O)(=O)N)Cl    		 5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide
    18190
    E39    		 1 C14 H16 F N3 InChI=1S/C14H16FN3/c1-9(2
    )18-13-5-3-4-11(15)10(13)
    6-14(18)12-7-16-8-17-12/h
    3-5,7-9,14H,6H2,1-2H3,(H,
    16,17)/t14-/m0/s1;
    BIAKLJFRJUFBQE-AWEZNQCLSA-N    		 CC(C)N1c2cccc(c2CC1c3cnc[nH]3)F; CC(C)N1
    [C@@H](Cc2c(F)cccc12)c3[nH]cnc3; CC(C)N1
    [CH](Cc2c(F)cccc12)c3[nH]cnc3; CC(C)N1c2
    cccc(c2C[C@H]1c3cnc[nH]3)F    		 (2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole
    18191
    E3A
    CHEMBL4076777    		 2 C19 H17 F N4 O4 InChI=1S/C19H17FN4O4/c20-
    11-1-3-12(4-2-11)23-8-7-1
    5(21-23)18-13-9-22(10-14(
    13)18)19(27)28-24-16(25)5
    -6-17(24)26/h1-4,7-8,13-1
    4,18H,5-6,9-10H2/t13-,14+
    ,18+;
    FNIBKVOGYHDUDM-UOIKSKOESA-N    		 c1cc(ccc1n2ccc(n2)C3C4C3CN(C4)C(=O)ON5C(
    =O)CCC5=O)F; N4(CC3C(c1nn(cc1)c2ccc(cc2)
    F)C3C4)C(ON5C(CCC5=O)=O)=O; Fc1ccc(cc1)n
    2ccc(n2)C3[CH]4CN(C[CH]34)C(=O)ON5C(=O)C
    CC5=O; c1cc(ccc1n2ccc(n2)C3[C@H]4[C@@H]3
    CN(C4)C(=O)ON5C(=O)CCC5=O)F; Fc1ccc(cc1)
    n2ccc(n2)C3[C@H]4CN(C[C@@H]34)C(=O)ON5C(
    =O)CCC5=O    		 1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione
    18192
    E3B
    CHEMBL4214796    		 1 C21 H23 F2 N O2 InChI=1S/C21H23F2NO2/c1-3
    -26-20-9-8-16(15(2)25)13-
    19(20)17-6-4-7-18(12-17)2
    4-11-5-10-21(22,23)14-24/
    h4,6-9,12-13H,3,5,10-11,1
    4H2,1-2H3;
    SEPRJZNGZUHEJW-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C
    )=O; CCOc1ccc(cc1c2cccc(c2)N3CCCC(C3)(F)
    F)C(=O)C    		 1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
    18193
    E3C    		 0 C11 H20 N3 O8 P InChI=1S/C11H20N3O8P/c1-2
    -13-7(12)3-4-14(11(13)17)
    10-9(16)8(15)6(22-10)5-21
    -23(18,19)20/h3-4,6-10,15
    -16H,2,5,12H2,1H3,(H2,18,
    19,20)/t6-,7?,8-,9-,10-/m
    1/s1;
    PFBPABKTMDMXDL-HXURKHJASA-N    		 CCN1[CH](N)C=CN([CH]2O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]2O)C1=O; CCN1C(C=CN(C1=O)C2C
    (C(C(O2)COP(=O)(O)O)O)O)N; CCN1C(C=CN(C1
    =O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(
    O)O)O)O)N; CCN1[C@H](N)C=CN([C@@H]2O[C@H
    ](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O    		 3-ethyl, cytidine-5'-monophosphate
    18194
    E3D    		 2 C9 H10 Cl2 N2 Ru InChI=1S/C9H10N2.2ClH.Ru/
    c1-10-7-11(2)9-6-4-3-5-8(
    9)10;;;/h3-6H,1-2H3;2*1H;
    /q+1;;;+2/p-2;
    AATWLMBEQHDZRT-UHFFFAOYSA-L    		 Cn1c2ccccc2[n+](c1[Ru](Cl)Cl)C; Cn1c2ccc
    cc2[n+](C)c1[Ru](Cl)Cl; c1([Ru](Cl)Cl)n(
    C)c2c([n+]1C)cccc2    		 dichloro(1,3-dimethyl-1H-benzimidazol-3-ium-2-yl)ruthenium;
    dichlorido(1,3-dimethylbenzimidazol-2-ylidene)ruthenium(II)
    18195
    E3E
    CHEMBL4203118    		 0 C18 H13 F N4 O InChI=1S/C18H13FN4O/c19-1
    4-10-15-16(9-13(14)11-3-5
    -20-6-4-11)23(12-1-2-12)1
    8(24)17-21-7-8-22(15)17/h
    3-10,12H,1-2H2;
    UZAPAHIWOLYIFO-UHFFFAOYSA-N    		 c1cnccc1c2cc3c(cc2F)-n4ccnc4C(=O)N3C5CC5
    ; Fc1cc2n3ccnc3C(=O)N(C4CC4)c2cc1c5ccncc
    5    		 5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one
    18196
    E3F
    CHEMBL4303564
    ZINC000003995777    		 1 C19 H28 N2 O3 S InChI=1S/C19H28N2O3S/c1-3
    -25(22,23)21-9-4-5-15-13-
    20-10-8-14-11-16(24-2)6-7
    -17(14)19(20)12-18(15)21/
    h6-7,11,15,18-19H,3-5,8-1
    0,12-13H2,1-2H3/t15-,18+,
    19+/m1/s1;
    UMGBFFAJXFXOIL-MNEFBYGVSA-N    		 CCS(=O)(=O)N1CCCC2C1CC3c4ccc(cc4CCN3C2)O
    C; CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@H]3c
    4ccc(cc4CCN3C2)OC; CC[S](=O)(=O)N1CCC[CH
    ]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12; CC[S](=
    O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@@H
    ]3C[C@H]12    		 (8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine
    18197
    E3G
    CHEMBL1232444
    ZINC000004099004    		 2 C24 H30 O8 InChI=1S/C24H30O8/c1-24-9
    -8-14-13-5-3-12(10-11(13)
    2-4-15(14)16(24)6-7-17(24
    )25)31-23-20(28)18(26)19(
    27)21(32-23)22(29)30/h3,5
    ,10,14-16,18-21,23,26-28H
    ,2,4,6-9H2,1H3,(H,29,30)/
    t14-,15-,16+,18+,19+,20-,
    21+,23-,24+/m1/s1;
    FJAZVHYPASAQKM-JBAURARKSA-N    		 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1
    CCC2=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](
    O5)C(=O)O)O)O)O; O=C4C3(C)CCC5c2c(cc(OC1
    OC(C(=O)O)C(O)C(O)C1O)cc2)CCC5C3CC4; CC1
    2CCC3c4ccc(cc4CCC3C1CCC2=O)OC5C(C(C(C(O5
    )C(=O)O)O)O)O; C[C@]12CC[C@H]3[C@@H](CCc
    4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@
    H]5O)C(O)=O)ccc34)[C@@H]1CCC2=O; C[C]12C
    C[CH]3[CH](CCc4cc(O[CH]5O[CH]([CH](O)[CH
    ](O)[CH]5O)C(O)=O)ccc34)[CH]1CCC2=O    		 ESTRONE BETA-D-GLUCURONIDE
    18198
    E3H
    CHEMBL4202606    		 2 C27 H26 N2 O6 InChI=1S/C27H26N2O6/c1-5-
    29-27(32)25(17(4)35-29)20
    -12-19(13-21(14-20)28-26(
    31)24-8-7-11-34-24)22-15-
    18(16(3)30)9-10-23(22)33-
    6-2/h7-15H,5-6H2,1-4H3,(H
    ,28,31);
    HJDBFGUURXLNGK-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=
    C(C)ON(CC)C4=O)C(C)=O; CCN1C(=O)C(=C(O1)
    C)c2cc(cc(c2)NC(=O)c3ccco3)c4cc(ccc4OCC)
    C(=O)C    		 ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
    18199
    E3I    		 10 C30 H29 Cl2 F3 N8 O5 InChI=1S/C30H29Cl2F3N8O5/
    c1-14-9-41(16-12-48-13-16
    )3-4-43(14)22-7-21(20(32)
    8-37-22)38-23(44)11-42-10
    -18(15-5-17(26(36)46)25(4
    5)19(31)6-15)24-27(42)39-
    29(30(33,34)35)40(2)28(24
    )47/h5-8,10,14,16,45H,3-4
    ,9,11-13H2,1-2H3,(H2,36,4
    6)(H,37,38,44)/t14-/m0/s1;
    KEVLSWXLPHCNJR-AWEZNQCLSA-N    		 CC1CN(CCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3
    N=C(N(C4=O)C)C(F)(F)F)c5cc(c(c(c5)Cl)O)C
    (=O)N)C6COC6; C[CH]1CN(CCN1c2cc(NC(=O)Cn
    3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C
    (=Nc35)C(F)(F)F)c(Cl)cn2)C6COC6; C[C@H]1
    CN(CCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4
    )C(N)=O)c5C(=O)N(C)C(=Nc35)C(F)(F)F)c(Cl
    )cn2)C6COC6; NC(=O)c1cc(cc(Cl)c1O)c1cn(C
    C(=O)Nc2cc(ncc2Cl)N2CCN(CC2C)C2COC2)c2N=
    C(N(C)C(=O)c12)C(F)(F)F; C[C@H]1CN(CCN1c
    2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=C(N(C4=O)
    C)C(F)(F)F)c5cc(c(c(c5)Cl)O)C(=O)N)C6COC
    6    		 3-chloro-5-{7-[2-({5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-2-(trifluoromethyl)-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
    18200
    E3J    		 2 C13 H18 N2 O2 S InChI=1S/C13H18N2O2S/c16-
    13(11-3-1-2-4-12(11)18)14
    -5-6-15-7-9-17-10-8-15/h1
    -4,18H,5-10H2,(H,14,16);
    ZLDHBHAHQHKIKU-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)NCCN2CCOCC2)S; Sc1ccccc1
    C(=O)NCCN2CCOCC2    		 ~{N}-(2-morpholin-4-ylethyl)-2-sulfanyl-benzamide
    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).

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