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

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

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

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

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

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

    • << < 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    43001 XHB
    ZINC000004290144    		 2 C7 H3 F3 O InChI=1S/C7H3F3O/c8-4-1-6
    (9)5(3-11)7(10)2-4/h1-3H;
    KPJIEPBITZLHPQ-UHFFFAOYSA-N    		 Fc1cc(F)c(C=O)c(F)c1; O=Cc1c(F)cc(F)cc1F
    ; c1c(cc(c(c1F)C=O)F)F    		 2,4,6-trifluorobenzaldehyde
    43002 XHC 1 C25 H22 Cl2 N2 O2 InChI=1S/C25H22Cl2N2O2/c1
    -16-3-8-20(9-4-16)25(2)23
    (30)29(24(31)28-25)15-18-
    7-12-22(27)19(14-18)13-17
    -5-10-21(26)11-6-17/h3-12
    ,14H,13,15H2,1-2H3,(H,28,
    31)/t25-/m0/s1;
    DQRPBPYBCXLUNW-VWLOTQADSA-N    		 Clc1ccc(cc1)Cc1cc(CN2C(=O)C(C)(NC2=O)c2c
    cc(C)cc2)ccc1Cl; Cc1ccc(cc1)C2(C(=O)N(C(
    =O)N2)Cc3ccc(c(c3)Cc4ccc(cc4)Cl)Cl)C; Cc
    1ccc(cc1)[C]2(C)NC(=O)N(Cc3ccc(Cl)c(Cc4c
    cc(Cl)cc4)c3)C2=O; Cc1ccc(cc1)[C@]2(C)NC
    (=O)N(Cc3ccc(Cl)c(Cc4ccc(Cl)cc4)c3)C2=O;
    Cc1ccc(cc1)[C@]2(C(=O)N(C(=O)N2)Cc3ccc(
    c(c3)Cc4ccc(cc4)Cl)Cl)C    		 (5S)-3-({4-chloro-3-[(4-chlorophenyl)methyl]phenyl}methyl)-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
    43003 XHD
    CHEMBL2333142
    ZINC000001504306    		 6 C3 H4 N2 O InChI=1S/C3H4N2O/c4-2-1-3
    (5)6/h1H2,(H2,5,6);
    DGJMPUGMZIKDRO-UHFFFAOYSA-N    		 C(C#N)C(=O)N; N#CCC(N)=O; NC(=O)CC#N 2-cyanoacetamide
    43004 XHE 3 C28 H32 F N3 O4 InChI=1S/C28H32FN3O4/c1-1
    6-10-19(29)11-17(2)27(16)
    36-24-9-6-18(28(3,4)35)12
    -21(24)22-15-32(5)26(34)1
    3-23(22)30-14-25(33)31-20
    -7-8-20/h6,9-13,15,20,30,
    35H,7-8,14H2,1-5H3,(H,31,
    33);
    MPIHILGEFGFWAJ-UHFFFAOYSA-N    		 Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(
    =O)NC4CC4)C)C(C)(C)O)C)F; CN1C=C(C(=CC1=
    O)NCC(=O)NC2CC2)c3cc(ccc3Oc4c(C)cc(F)cc4
    C)C(C)(C)O    		 ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide
    43005 XHF 2 C13 H12 Br2 N2 O InChI=1S/C13H12Br2N2O/c1-
    7-10(8(2)17-16-7)4-3-9-5-
    11(14)13(18)12(15)6-9/h3-
    6,18H,1-2H3,(H,16,17)/b4-
    3+;
    XZGHAJHJHNISEB-ONEGZZNKSA-N    		 Cc1c(c(n[nH]1)C)/C=C/c2cc(c(c(c2)Br)O)Br
    ; Cc1[nH]nc(C)c1\C=C\c2cc(Br)c(O)c(Br)c2
    ; Cc1n[NH]c(C)c1/C=C/c1cc(Br)c(O)c(Br)c1
    ; Cc1[nH]nc(C)c1C=Cc2cc(Br)c(O)c(Br)c2;
    Cc1c(c(n[nH]1)C)C=Cc2cc(c(c(c2)Br)O)Br    		 2,6-dibromo-4-[(E)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethenyl]phenol
    43006 XHG 2 C5 H11 N O InChI=1S/C5H11NO/c6-4-5-2
    -1-3-7-5/h5H,1-4,6H2;
    YNOGYQAEJGADFJ-UHFFFAOYSA-N    		 NC[CH]1CCCO1; NCC1OCCC1; NC[C@H]1CCCO1;
    C1CC(OC1)CN; C1C[C@@H](OC1)CN    		 1-[(2R)-oxolan-2-yl]methanamine
    43007 XHH 1 C19 H19 Cl N4 O2 InChI=1S/C19H19ClN4O2/c20
    -16-4-3-14-17(23-24-18(14
    )22-16)12-9-15(11-1-2-11)
    19(21-10-12)26-13-5-7-25-
    8-6-13/h3-4,9-11,13H,1-2,
    5-8H2,(H,22,23,24);
    SDOCKGPDLILXOI-UHFFFAOYSA-N    		 c1cc(nc2c1c(n[nH]2)c3cc(c(nc3)OC4CCOCC4)
    C5CC5)Cl; Clc1ccc2c([nH]nc2c3cnc(OC4CCOC
    C4)c(c3)C5CC5)n1; Clc1ccc2c(n1)[NH]nc2c1
    cc(c(nc1)OC1CCOCC1)C1CC1    		 (3M)-6-chloro-3-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridin-3-yl}-1H-pyrazolo[3,4-b]pyridine
    43008 XHI 1 C7 H5 Br N2 O InChI=1S/C7H5BrN2O/c8-4-1
    -2-5-6(3-4)11-7(9)10-5/h1
    -3H,(H2,9,10);
    APUYIVHTTCCVMF-UHFFFAOYSA-N    		 c1cc2c(cc1Br)oc(n2)N; Nc1oc2cc(Br)ccc2n1 6-bromanyl-1,3-benzoxazol-2-amine
    43009 XHJ 5 C3 H9 N3 InChI=1S/C3H9N3/c4-3-1-2-
    5-6-3/h3,5-6H,1-2,4H2/t3-
    /m0/s1;
    LVMKSXJAVMOGQR-VKHMYHEASA-N    		 NC1NNCC1; C1CNNC1N; C1CNN[C@@H]1N; N[CH]
    1CCNN1; N[C@@H]1CCNN1    		 (3S)-pyrazolidin-3-amine
    43010 XHK 1 C13 H15 Cl N4 O InChI=1S/C13H15ClN4O/c1-1
    8-8-16-12(11(14)13(18)19)
    17-10-4-2-9(3-5-10)6-7-15
    /h2-5,8,17H,6-7,15H2,1H3;
    SGIPWPOFBZCITE-UHFFFAOYSA-N    		 ClC1=C(N=CN(C)C1=O)Nc1ccc(CCN)cc1; CN1C=
    NC(=C(C1=O)Cl)Nc2ccc(cc2)CCN; CN1C=NC(=C
    (Cl)C1=O)Nc2ccc(CCN)cc2    		 6-[4-(2-aminoethyl)anilino]-5-chloro-3-methylpyrimidin-4(3H)-one
    43011 XHL 2 C16 H18 Cl N5 O2 InChI=1S/C16H18ClN5O2/c1-
    10(23)22-8-6-11(7-9-22)14
    -15(16(24)21-19-14)20-18-
    13-4-2-12(17)3-5-13/h2-5,
    11,15H,6-9H2,1H3,(H,21,24
    )/b20-18+;
    ZVRZZOUKHHKXIN-CZIZESTLSA-N    		 CC(=O)N1CCC(CC1)C2=NNC(=O)C2N=Nc3ccc(cc3
    )Cl; CC(=O)N1CCC(CC1)C2=NNC(=O)[C@H]2/N=
    N/c3ccc(cc3)Cl; CC(=O)N1CCC(CC1)C1=NNC(=
    O)C1/N=N/c1ccc(Cl)cc1; CC(=O)N1CCC(CC1)C
    2=NNC(=O)[CH]2N=Nc3ccc(Cl)cc3; CC(=O)N1C
    CC(CC1)C2=NNC(=O)[C@H]2N=Nc3ccc(Cl)cc3    		 (4R)-5-(1-acetylpiperidin-4-yl)-4-[(E)-(4-chlorophenyl)diazenyl]-2,4-dihydro-3H-pyrazol-3-one
    43012 XHM
    CHEMBL4754671    		 4 C26 H24 F N5 InChI=1S/C26H24FN5/c1-18-
    4-3-5-24(27)26(18)23-15-2
    5-20(14-19(23)16-28)17-29
    -32(25)22-8-6-21(7-9-22)3
    1-12-10-30(2)11-13-31/h3-
    9,14-15,17H,10-13H2,1-2H3;
    YCDUCYZVJNKJTL-UHFFFAOYSA-N    		 Cc1cccc(c1c2cc3c(cc2C#N)cnn3c4ccc(cc4)N5
    CCN(CC5)C)F; CN1CCN(CC1)c2ccc(cc2)n3ncc4
    cc(C#N)c(cc34)c5c(C)cccc5F; c1(cc2c(cc1C
    #N)cnn2c4ccc(N3CCN(C)CC3)cc4)c5c(cccc5C)
    F    		 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile
    43013 XHN 9 C31 H38 F N3 O5 InChI=1S/C31H38FN3O5/c1-1
    8-12-21(32)13-19(2)30(18)
    40-27-11-6-20(31(3,4)39)1
    4-24(27)25-17-35(5)29(38)
    15-26(25)33-16-28(37)34-2
    2-7-9-23(36)10-8-22/h6,11
    -15,17,22-23,33,36,39H,7-
    10,16H2,1-5H3,(H,34,37)/t
    22-,23-;
    AYFFWGHTVVFMSI-YHBQERECSA-N    		 CN1C=C(C(=CC1=O)NCC(=O)N[CH]2CC[CH](O)CC
    2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O; Cc
    1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O
    )NC4CCC(CC4)O)C)C(C)(C)O)C)F; CN1C=C(C(=
    CC1=O)NCC(=O)N[C@@H]2CC[C@@H](O)CC2)c3cc
    (ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O    		 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide
    43014 XHO
    CHEMBL1357016
    ZINC000095619101    		 1 C24 H33 N3 O4 InChI=1S/C24H33N3O4/c1-18
    -7-6-8-19(2)24(18)25-23(2
    9)16-27-13-11-26(12-14-27
    )15-20(28)17-31-22-10-5-4
    -9-21(22)30-3/h4-10,20,28
    H,11-17H2,1-3H3,(H,25,29)
    /t20-/m1/s1;
    XKLMZUWKNUAPSZ-HXUWFJFHSA-N    		 Cc1cccc(c1NC(=O)CN2CCN(CC2)CC(COc3ccccc3
    OC)O)C; Cc1cccc(c1NC(=O)CN2CCN(CC2)C[C@H
    ](COc3ccccc3OC)O)C; COc1ccccc1OC[C@H](O)
    CN2CCN(CC2)CC(=O)Nc3c(C)cccc3C; COc1cccc
    c1OC[CH](O)CN2CCN(CC2)CC(=O)Nc3c(C)cccc3
    C; OC(CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)COc
    1ccccc1OC    		 (R)-ranolazine;
    N-(2,6-dimethylphenyl)-2-{4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide
    43015 XHP
    ZINC000095921349    		 10 C7 H7 N5 O InChI=1S/C7H7N5O/c1-3-2-9
    -5-4(10-3)6(13)12-7(8)11-
    5/h1-2H2,(H3,8,9,11,12,13
    );
    CHIXTMVYEYYHIG-UHFFFAOYSA-N    		 NC1=NC2=NCC(=C)N=C2C(=O)N1; O=C1C2=N\C(=
    C)CN=C2N=C(N)N1; C=C1CN=C2C(=N1)C(=O)NC(
    =N2)N    		 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one
    43016 XHQ 1 C21 H19 Cl2 N5 O4 InChI=1S/C21H19Cl2N5O4/c2
    2-14-3-12(4-15(23)6-14)8-
    31-20(30)28-10-21(11-28)7
    -16(9-32-21)24-19(29)13-1
    -2-17-18(5-13)26-27-25-17
    /h1-6,16H,7-11H2,(H,24,29
    )(H,25,26,27);
    OAHNIUIHQZJKPW-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N[C@H]3CC4(CN(C4)C(=O)OCc
    5cc(cc(c5)Cl)Cl)OC3)[nH]nn2; Clc1cc(Cl)c
    c(COC(=O)N2CC3(C[CH](CO3)NC(=O)c4ccc5nn[
    nH]c5c4)C2)c1; Clc1cc(cc(Cl)c1)COC(=O)N1
    CC2(C1)CC(NC(=O)c1ccc3nn[NH]c3c1)CO2; Cl
    c1cc(Cl)cc(COC(=O)N2CC3(C[C@@H](CO3)NC(=
    O)c4ccc5nn[nH]c5c4)C2)c1; c1cc2c(cc1C(=O
    )NC3CC4(CN(C4)C(=O)OCc5cc(cc(c5)Cl)Cl)OC
    3)[nH]nn2    		 (3,5-dichlorophenyl)methyl (7R)-7-[(1H-benzotriazole-6-carbonyl)amino]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
    43017 XHR 2 C14 H30 N4 O3 InChI=1S/C14H30N4O3/c15-1
    8-17-8-6-4-2-1-3-5-7-16-1
    2-9-13(20)14(21)11(12)10-
    19/h11-14,16,19-21H,1-10H
    2,(H2,15,17)/t11-,12-,13+
    ,14+/m0/s1;
    FSGISNCKTQXBRQ-IGQOVBAYSA-N    		 C1C(C(C(C1O)O)CO)NCCCCCCCCN=NN; NN=NCCCC
    CCCCN[CH]1C[CH](O)[CH](O)[CH]1CO; C1[C@@
    H]([C@@H]([C@H]([C@@H]1O)O)CO)NCCCCCCCCN
    =NN; NN=NCCCCCCCCN[C@H]1C[C@@H](O)[C@H](
    O)[C@H]1CO    		 (1R,2R,3R,4S)-4-[8-(azanyldiazenyl)octylamino]-3-(hydroxymethyl)cyclopentane-1,2-diol
    43018 XHS
    CHEMBL4760447    		 2 C23 H23 F N6 O InChI=1S/C23H23FN6O/c1-28
    -9-11-29(12-10-28)21-7-4-
    8-22(27-21)30-19-13-18(25
    -14-16(19)15-26-30)23-17(
    24)5-3-6-20(23)31-2/h3-8,
    13-15H,9-12H2,1-2H3;
    KAOYHQWWTGUIBS-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cccc(n2)n3c4cc(ncc4cn3)c5c(
    cccc5F)OC; COc1cccc(F)c1c2cc3n(ncc3cn2)c
    4cccc(n4)N5CCN(C)CC5; CN1CCN(CC1)c2cccc(
    n2)n3c5c(cn3)cnc(c4c(cccc4OC)F)c5    		 6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine
    43019 XHT 2 C40 H46 N12 O17 P2 S InChI=1S/C40H46N12O17P2S/
    c1-16-7-22-23(8-17(16)2)5
    2-27(55)10-21(19-5-4-6-20
    (9-19)34(59)45-39-49-48-1
    8(3)72-39)40(52)36(46-38(
    61)47-37(40)60)50(22)11-2
    4(53)29(56)25(54)12-66-70
    (62,63)69-71(64,65)67-13-
    26-30(57)31(58)35(68-26)5
    1-15-44-28-32(41)42-14-43
    -33(28)51/h4-9,14-15,21,2
    4-27,29-31,35,53-58H,10-1
    3H2,1-3H3,(H,62,63)(H,64,
    65)(H2,41,42,43)(H,45,49,
    59)(H,47,60,61)/t21-,24+,
    25+,26-,27-,29-,30-,31-,3
    5-,40+/m1/s1;
    JRKGMKMIFCZHIM-MLZWWOTBSA-N    		 Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2
    CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n
    6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)N
    c9nnc(s9)C)O; Cc1cc2c(cc1C)N3[C@@H](C[C@
    @H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@H]
    ([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]
    ([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)
    O)c8cccc(c8)C(=O)Nc9nnc(s9)C)O; Cc1sc(NC
    (=O)c2cccc(c2)[C@H]3C[C@@H](O)N4c5cc(C)c
    (C)cc5N(C[C@H](O)[C@@H](O)[C@@H](O)CO[P]
    (O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O
    )[C@@H]6O)n7cnc8c(N)ncnc78)C9=NC(=O)NC(=
    O)[C@@]349)nn1; Cc1sc(NC(=O)c2cccc(c2)[C
    H]3C[CH](O)N4c5cc(C)c(C)cc5N(C[CH](O)[CH
    ](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]
    6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)C9
    =NC(=O)NC(=O)[C]349)nn1; Cc1nnc(NC(=O)c2
    cccc(c2)C2CC(O)N3c4cc(C)c(C)cc4N(CC(O)C(
    O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(
    N)ncnc65)C(O)C4O)C4=NC(=O)NC(=O)C432)s1    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
    43020 XHU 1 C23 H16 Cl F N4 O2 InChI=1S/C23H16ClFN4O2/c2
    4-19-10-22(30-12-21-16-2-
    1-7-27-23(16)29-28-21)18(
    8-13(19)11-26)17-9-15(5-6
    -20(17)25)31-14-3-4-14/h1
    -2,5-10,14H,3-4,12H2,(H,2
    7,28,29);
    IOUGAUHAXLNXLM-UHFFFAOYSA-N    		 c1cc2c(n[nH]c2nc1)COc3cc(c(cc3c4cc(ccc4F
    )OC5CC5)C#N)Cl; Fc1ccc(OC2CC2)cc1c3cc(C#
    N)c(Cl)cc3OCc4n[nH]c5ncccc45; Fc1ccc(OC2
    CC2)cc1c1cc(C#N)c(Cl)cc1OCc1n[NH]c2ncccc
    21    		 (1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile
    43021 XHV
    CHEMBL4779011    		 4 C24 H24 F N5 O InChI=1S/C24H24FN5O/c1-28
    -10-12-29(13-11-28)18-6-8
    -19(9-7-18)30-22-14-21(26
    -15-17(22)16-27-30)24-20(
    25)4-3-5-23(24)31-2/h3-9,
    14-16H,10-13H2,1-2H3;
    AKYAXKVIYVHHNH-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)n3c4cc(ncc4cn3)c5c(
    cccc5F)OC; CN1CCN(CC1)c2ccc(cc2)n3c5c(cn
    3)cnc(c4c(cccc4F)OC)c5; COc1cccc(F)c1c2c
    c3n(ncc3cn2)c4ccc(cc4)N5CCN(C)CC5    		 6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine
    43022 XHW 2 C18 H19 Cl2 N3 O InChI=1S/C18H19Cl2N3O/c19
    -16-10-15(11-21-12-16)18(
    24)23-7-3-6-22(8-9-23)13-
    14-4-1-2-5-17(14)20/h1-2,
    4-5,10-12H,3,6-9,13H2;
    PQQKYBGBGWHEEP-UHFFFAOYSA-N    		 c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl
    )Cl; Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3cccc
    c3Cl    		 (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
    43023 XHX 2 C17 H20 N4 O S InChI=1S/C17H20N4OS/c1-10
    -20-21-17(23-10)19-16(22)
    12-5-2-4-11(8-12)14-9-15(
    14)18-13-6-3-7-13/h2,4-5,
    8,13-15,18H,3,6-7,9H2,1H3
    ,(H,19,21,22)/t14-,15+/m1
    /s1;
    HQRYNOVKRKLADI-CABCVRRESA-N    		 Cc1nnc(s1)NC(=O)c2cccc(c2)C3CC3NC4CCC4;
    Cc1nnc(s1)NC(=O)c2cccc(c2)[C@H]3C[C@@H]3
    NC4CCC4; Cc1sc(NC(=O)c2cccc(c2)[CH]3C[CH
    ]3NC4CCC4)nn1; Cc1nnc(NC(=O)c2cccc(c2)C2
    CC2NC2CCC2)s1; Cc1sc(NC(=O)c2cccc(c2)[C@
    H]3C[C@@H]3NC4CCC4)nn1    		 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
    43024 XHY 1 C20 H14 O5 InChI=1S/C20H14O5/c1-12-2
    -8-17-15(10-12)16(11-19(2
    1)22)18(25-17)9-5-13-3-6-
    14(7-4-13)20(23)24/h2-4,6
    -8,10H,11H2,1H3,(H,21,22)
    (H,23,24);
    ZUPRDSGKERROAH-UHFFFAOYSA-N    		 c1(ccc(C(O)=O)cc1)C#Cc2oc3c(c2CC(O)=O)cc
    (C)cc3; Cc1ccc2oc(C#Cc3ccc(cc3)C(O)=O)c(
    CC(O)=O)c2c1; Cc1ccc2c(c1)c(c(o2)C#Cc3cc
    c(cc3)C(=O)O)CC(=O)O    		 4-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid
    43025 XHZ 1 C13 H8 O2 InChI=1S/C13H8O2/c1-2-9-3
    -5-11-10(7-9)4-6-13(15)12
    (11)8-14/h1,3-8,15H;
    ZGPOBGPUMFLBIQ-UHFFFAOYSA-N    		 C#Cc1cc2ccc(O)c(C=O)c2cc1; C#Cc1ccc2c(c1
    )ccc(c2C=O)O; Oc1ccc2cc(ccc2c1C=O)C#C    		 6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde
    43026 XI0 2 C18 H19 Cl N2 O InChI=1S/C18H19ClN2O/c1-1
    3-8-14(12-20-11-13)9-18(2
    2)21-7-3-6-17(21)15-4-2-5
    -16(19)10-15/h2,4-5,8,10-
    12,17H,3,6-7,9H2,1H3/t17-
    /m0/s1;
    KKNJQFHEHQASFG-KRWDZBQOSA-N    		 Cc1cc(cnc1)CC(=O)N2CCC[C@H]2c3cccc(c3)Cl
    ; Cc1cncc(CC(=O)N2CCC[C@H]2c3cccc(Cl)c3)
    c1; Cc1cc(cnc1)CC(=O)N2CCCC2c3cccc(c3)Cl
    ; Cc1cncc(CC(=O)N2CCC[CH]2c3cccc(Cl)c3)c
    1    		 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone
    43027 XI1
    CHEMBL3818307    		 1 C14 H14 Cl F3 N2 O3 S InChI=1S/C14H14ClF3N2O3S/
    c15-13-7-12(4-1-9(13)8-19
    )23-11-5-2-10(3-6-11)20-2
    4(21,22)14(16,17)18/h1,4,
    7,10-11,20H,2-3,5-6H2/t10
    -,11-;
    AMFHXCAGSKYZAM-XYPYZODXSA-N    		 c1cc(c(cc1OC2CCC(CC2)NS(=O)(=O)C(F)(F)F)
    Cl)C#N; FC(F)(F)[S](=O)(=O)N[C@H]1CC[C@@
    H](CC1)Oc2ccc(C#N)c(Cl)c2; FC(F)(F)[S](=
    O)(=O)N[CH]1CC[CH](CC1)Oc2ccc(C#N)c(Cl)c
    2    		 N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
    43028 XI2
    CHEMBL1236810
    ZINC000058638964    		 1 C15 H15 F2 N5 O3 S InChI=1S/C15H15F2N5O3S/c1
    -8(7-26(2,23)24)19-13-10-
    6-18-15(20-14(10)22-21-13
    )25-12-4-3-9(16)5-11(12)1
    7/h3-6,8H,7H2,1-2H3,(H2,1
    8,19,20,21,22)/t8-/m1/s1;
    BIWWSRSPBBUSCN-MRVPVSSYSA-N    		 C[C@H](CS(=O)(=O)C)Nc1c2cnc(nc2[nH]n1)Oc
    3ccc(cc3F)F; C[C@H](C[S](C)(=O)=O)Nc1n[n
    H]c2nc(Oc3ccc(F)cc3F)ncc12; Fc3ccc(Oc1nc
    c2c(n1)nnc2NC(C)CS(=O)(=O)C)c(F)c3; CC(C
    S(=O)(=O)C)Nc1c2cnc(nc2[nH]n1)Oc3ccc(cc3
    F)F; C[CH](C[S](C)(=O)=O)Nc1n[nH]c2nc(Oc
    3ccc(F)cc3F)ncc12    		 6-(2,4-difluorophenoxy)-N-[(1R)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
    43029 XI3 2 C27 H25 F N6 O S InChI=1S/C27H25FN6OS/c1-1
    7-4-6-21(12-23(17)28)34-1
    5-22-25(32-34)30-16-31-26
    (22)33-9-2-3-20(14-33)27(
    35)29-13-18-5-7-24-19(11-
    18)8-10-36-24/h4-8,10-12,
    15-16,20H,2-3,9,13-14H2,1
    H3,(H,29,35)/t20-/m0/s1;
    LQSRIPAMJVTBAV-FQEVSTJZSA-N    		 Cc1ccc(cc1F)n2cc3c(n2)ncnc3N4CCCC(C4)C(=
    O)NCc5ccc6c(c5)ccs6; Cc1ccc(cc1F)n2cc3c(
    ncnc3N4CCC[CH](C4)C(=O)NCc5ccc6sccc6c5)n
    2; Cc1ccc(cc1F)n2cc3c(n2)ncnc3N4CCC[C@@H
    ](C4)C(=O)NCc5ccc6c(c5)ccs6; Cc1ccc(cc1F
    )n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2cc
    sc2cc1; Cc1ccc(cc1F)n2cc3c(ncnc3N4CCC[C@
    @H](C4)C(=O)NCc5ccc6sccc6c5)n2    		 (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[(2P)-2-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
    43030 XI4 1 C22 H21 F N4 O3 InChI=1S/C22H21FN4O3/c1-3
    -14-6-7-18(29-12-19-25-26
    -22(28)27(19)2)21(20(14)2
    3)30-17-9-13(11-24)8-16(1
    0-17)15-4-5-15/h6-10,15H,
    3-5,12H2,1-2H3,(H,26,28);
    QHASOOWXXHEDDT-UHFFFAOYSA-N    		 CCc1ccc(c(c1F)Oc2cc(cc(c2)C3CC3)C#N)OCC4
    =NNC(=O)N4C; N#Cc1cc(cc(c1)C1CC1)Oc1c(OC
    C2=NNC(=O)N2C)ccc(CC)c1F; CCc1ccc(OCC2=N
    NC(=O)N2C)c(Oc3cc(cc(c3)C4CC4)C#N)c1F    		 3-cyclopropyl-5-{3-ethyl-2-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]phenoxy}benzonitrile
    43031 XI5 1 C19 H29 N2 O6 P InChI=1S/C19H29N2O6P/c1-1
    1(2)10-16(28(25,26)27)18(
    23)21-17(12(3)4)19(24)20-
    15-8-6-14(7-9-15)13(5)22/
    h6-9,11-12,16-17H,10H2,1-
    5H3,(H,20,24)(H,21,23)(H2
    ,25,26,27)/t16-,17-/m0/s1;
    NDYKWZBIJQYUHB-IRXDYDNUSA-N    		 CC(C)CC(C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1)C(
    =O)C)P(=O)(O)O; CC(C)C[C@@H](C(=O)NC(C(C
    )C)C(=O)Nc1ccc(cc1)C(=O)C)P(=O)(O)O; CC(
    C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)Nc1ccc
    (cc1)C(C)=O)[P](O)(O)=O; CC(C)C[CH](C(=O
    )N[CH](C(C)C)C(=O)Nc1ccc(cc1)C(C)=O)[P](
    O)(O)=O    		 [(2~{S})-1-[[1-[(4-ethanoylphenyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
    43032 XI6 1 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c13-1
    2-9-7(1-2-14-12)16(5-15-9
    )8-3-6(4-17)10(18)11(8)19
    /h1-3,5,8,10-11,17-19H,4H
    2,(H2,13,14)/t8-,10-,11+/
    m1/s1;
    OMKHWTRUYNAGFG-IEBDPFPHSA-N    		 c1cnc(c2c1n(cn2)[C@@H]3C=C([C@H]([C@H]3O
    )O)CO)N; c1cnc(c2c1n(cn2)C3C=C(C(C3O)O)C
    O)N; Nc1nccc2n(cnc12)[C@@H]3C=C(CO)[C@@H
    ](O)[C@H]3O; Nc1nccc2n(cnc12)[CH]3C=C(CO
    )[CH](O)[CH]3O    		 DZNep;
    (1~{S},2~{R},5~{R})-5-(4-azanylimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol;
    3-Deazaneplanocin
    43033 XI7
    CHEMBL19332
    ZINC000012375863    		 20 C10 H8 O4 InChI=1S/C10H8O4/c11-8(6-
    9(12)10(13)14)7-4-2-1-3-5
    -7/h1-5H,6H2,(H,13,14);
    JGKFWCXVYCDKDU-UHFFFAOYSA-N    		 O=C(c1ccccc1)CC(=O)C(=O)O; OC(=O)C(=O)CC
    (=O)c1ccccc1; c1ccc(cc1)C(=O)CC(=O)C(=O)
    O    		 2-4-DIOXO-4-PHENYLBUTANOIC ACID
    43034 XI8 1 C25 H26 Cl2 N4 O3 InChI=1S/C25H26Cl2N4O3/c1
    -16(32)30-9-7-18(8-10-30)
    19-4-6-23-28-13-20(25(34)
    31(23)15-19)12-24(33)29(2
    )14-17-3-5-21(26)22(27)11
    -17/h3-6,11,13,15,18H,7-1
    0,12,14H2,1-2H3;
    MPYRGYCVCBKWMZ-UHFFFAOYSA-N    		 O=C(C)N1CCC(CC1)C=1C=CC2=NC=C(CC(=O)N(C)
    Cc3ccc(Cl)c(Cl)c3)C(=O)N2C=1; CN(Cc1ccc(
    Cl)c(Cl)c1)C(=O)CC2=CN=C3C=CC(=CN3C2=O)C
    4CCN(CC4)C(C)=O; CC(=O)N1CCC(CC1)C2=CN3C
    (=NC=C(C3=O)CC(=O)N(C)Cc4ccc(c(c4)Cl)Cl)
    C=C2    		 2-[(5M,9aM)-7-(1-acetylpiperidin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
    43035 XIA 2 C17 H22 O4 InChI=1S/C17H22O4/c1-11(2
    )5-4-8-17(3)15(18)10-13-9
    -12(16(19)20)6-7-14(13)21
    -17/h5-7,9,15,18H,4,8,10H
    2,1-3H3,(H,19,20)/t15-,17
    +/m0/s1;
    ZBMFQFAGMKFJIS-DOTOQJQBSA-N    		 CC(C)=CCC[C]1(C)Oc2ccc(cc2C[CH]1O)C(O)=O
    ; CC(=CCC[C@@]1([C@H](Cc2cc(ccc2O1)C(=O)
    O)O)C)C; CC(=CCCC1(C(Cc2cc(ccc2O1)C(=O)O
    )O)C)C; CC(C)=CCC[C@@]1(C)Oc2ccc(cc2C[C@
    @H]1O)C(O)=O    		 (2R,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-oxidanyl-3,4-dihydrochromene-6-carboxylic acid;
    xiamenmycin B
    43036 XIB
    ZINC000004762089    		 28 C20 H22 N2 O6 InChI=1S/C20H22N2O6/c1-13
    (19(25)26)21-18(24)17(11-
    14-7-9-16(23)10-8-14)22-2
    0(27)28-12-15-5-3-2-4-6-1
    5/h2-10,13,17,23H,11-12H2
    ,1H3,(H,21,24)(H,22,27)(H
    ,25,26)/t13-,17+/m1/s1;
    LKRYTYVDKGHSPS-DYVFJYSZSA-N    		 C[C@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)N
    C(=O)OCc2ccccc2; C[C@@H](NC(=O)[C@H](Cc1
    ccc(O)cc1)NC(=O)OCc2ccccc2)C(O)=O; CC(C(
    =O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)OCc2cccc
    c2; C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)
    OCc2ccccc2)C(O)=O; Oc1ccc(CC(NC(=O)OCc2c
    cccc2)C(=O)NC(C)C(=O)O)cc1    		 N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine
    43037 XIC 1 C18 H18 Cl2 N2 O3 S InChI=1S/C18H18Cl2N2O3S/c
    19-15-12-16(20)17(26(24,2
    5)22-9-5-2-6-10-22)11-14(
    15)18(23)21-13-7-3-1-4-8-
    13/h1,3-4,7-8,11-12H,2,5-
    6,9-10H2,(H,21,23);
    KENJNQGKULJCIX-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)c2cc(c(cc2Cl)Cl)S(=O)(=O
    )N3CCCCC3; Clc1cc(Cl)c(cc1C(=O)Nc2ccccc2
    )[S](=O)(=O)N3CCCCC3; O=S(=O)(c1cc(C(=O)
    Nc2ccccc2)c(Cl)cc1Cl)N1CCCCC1    		 2,4-dichloro-N-phenyl-5-(piperidine-1-sulfonyl)benzamide
    43038 XID 1 C6 H16 O18 P4 InChI=1S/C6H16O18P4/c7-1-
    2(8)4(22-26(12,13)14)6(24
    -28(18,19)20)5(23-27(15,1
    6)17)3(1)21-25(9,10)11/h1
    -8H,(H2,9,10,11)(H2,12,13
    ,14)(H2,15,16,17)(H2,18,1
    9,20)/t1-,2-,3+,4+,5-,6-/
    m1/s1;
    MRVYFOANPDTYBY-DSMIOISRSA-N    		 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)O)O)O; O[CH]1[CH](O)[CH](
    O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P]
    (O)(O)=O)[CH]1O[P](O)(O)=O; [C@H]1([C@H]
    ([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP
    (=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O; O[C@
    @H]1[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O
    [P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P
    ](O)(O)=O; OP(=O)(O)OC1C(OP(=O)(O)O)C(O)
    C(O)C(OP(=O)(O)O)C1OP(=O)(O)O    		 (1S,2R,3R,4S,5R,6R)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
    43039 XIE 2 C6 H5 N O InChI=1S/C6H5NO/c8-5-6-2-
    1-3-7-4-6/h1-5H;
    QJZUKDFHGGYHMC-UHFFFAOYSA-N    		 O=Cc1cccnc1; c1cc(cnc1)C=O pyridine-3-carbaldehyde;
    NICOTINALDEHYDE
    43040 XIF
    ZINC000005847923    		 3 C5 H11 N O2 InChI=1S/C5H11NO2/c7-4-1-
    2-6-3-5(4)8/h4-8H,1-3H2/t
    4-,5-/m1/s1;
    IZXWMVPZODQBRB-RFZPGFLSSA-N    		 C1CNCC(C1O)O; C1CNC[C@H]([C@@H]1O)O; O[C
    H]1CCNC[CH]1O; OC1CCNCC1O; O[C@@H]1CCNC[
    C@H]1O    		 PIPERIDINE-3,4-DIOL;
    XYLOSE-DERIVED ISOFAGOMINE
    43041 XIG
    CHEMBL596434
    ZINC000049762051    		 2 C34 H29 N O8 InChI=1S/C34H29NO8/c1-43-
    24-15-13-22(14-16-24)21-1
    1-9-20(10-12-21)19-35(30-
    8-4-6-23-5-2-3-7-25(23)30
    )31(36)26-17-28(33(39)40)
    29(34(41)42)18-27(26)32(3
    7)38/h2-3,5,7,9-18,30H,4,
    6,8,19H2,1H3,(H,37,38)(H,
    39,40)(H,41,42)/t30-/m0/s
    1;
    RDVWBTCVLAKXDT-PMERELPUSA-N    		 COc1ccc(cc1)c2ccc(cc2)CN(C3CCCc4c3cccc4)
    C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O; COc
    1ccc(cc1)c2ccc(cc2)CN([C@H]3CCCc4c3cccc4
    )C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O; CO
    c1ccc(cc1)c2ccc(CN([CH]3CCCc4ccccc34)C(=
    O)c5cc(C(O)=O)c(cc5C(O)=O)C(O)=O)cc2; CO
    c1ccc(cc1)c2ccc(CN([C@H]3CCCc4ccccc34)C(
    =O)c5cc(C(O)=O)c(cc5C(O)=O)C(O)=O)cc2    		 5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
    43042 XIH
    DB08743
    ZINC000003839213    		 5 C20 H23 N7 O2 InChI=1S/C20H23N7O2/c1-24
    -17-16(18(28)25(2)20(24)2
    9)27(11-14-7-4-3-6-13(14)
    10-21)19(23-17)26-9-5-8-1
    5(22)12-26/h3-4,6-7,15H,5
    ,8-9,11-12,22H2,1-2H3/t15
    -/m1/s1;
    XJNKUWDMCBZMTG-OAHLLOKOSA-N    		 N#Cc1ccccc1Cn2c4c(nc2N3CCCC(N)C3)N(C(=O)
    N(C4=O)C)C; CN1c2c(n(c(n2)N3CCC[C@H](C3)
    N)Cc4ccccc4C#N)C(=O)N(C1=O)C; CN1c2c(n(c
    (n2)N3CCCC(C3)N)Cc4ccccc4C#N)C(=O)N(C1=O
    )C; CN1C(=O)N(C)c2nc(N3CCC[CH](N)C3)n(Cc
    4ccccc4C#N)c2C1=O; CN1C(=O)N(C)c2nc(N3CC
    C[C@@H](N)C3)n(Cc4ccccc4C#N)c2C1=O    		 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE
    43043 XII 1 C6 H12 O5 InChI=1S/C6H12O5/c1-6(11,
    2-4(7)8)3-5(9)10/h4,7-8,1
    1H,2-3H2,1H3,(H,9,10)/t6-
    /m1/s1;
    LENSSSSJMZWHIU-ZCFIWIBFSA-N    		 C[C@@](CC(O)O)(CC(=O)O)O; OC(=O)CC(O)(C)
    CC(O)O; C[C@@](O)(CC(O)O)CC(O)=O; CC(CC(
    O)O)(CC(=O)O)O; C[C](O)(CC(O)O)CC(O)=O    		 (3R)-3,5,5-trihydroxy-3-methylpentanoic acid
    43044 XIJ 1 C15 H15 N O2 InChI=1S/C15H15NO2/c16-14
    -9-5-12(6-10-14)2-1-11-3-
    7-13(8-4-11)15(17)18/h3-1
    0H,1-2,16H2,(H,17,18);
    NREZGNFGGZQWII-UHFFFAOYSA-N    		 c1cc(ccc1CCc2ccc(cc2)N)C(=O)O; Nc1ccc(CC
    c2ccc(cc2)C(O)=O)cc1    		 4-(4-aminophenethyl)benzoic acid;
    4-[2-(4-aminophenyl)ethyl]benzoic acid
    43045 XIK 2 C9 H10 O3 InChI=1S/C9H10O3/c1-11-8-
    4-3-7(6-10)5-9(8)12-2/h3-
    6H,1-2H3;
    WJUFSDZVCOTFON-UHFFFAOYSA-N    		 COc1ccc(cc1OC)C=O; COc1cc(ccc1OC)C=O; CO
    c1ccc(C=O)cc1OC    		 3,4-dimethoxybenzaldehyde
    43046 XIL
    DB03717
    ZINC000005847806    		 1 C10 H17 N O7 InChI=1S/C10H17NO7/c12-4-
    3-17-10(8(15)6(4)13)18-5-
    1-2-11-9(16)7(5)14/h4-8,1
    0,12-15H,1-3H2,(H,11,16)/
    t4-,5-,6+,7+,8-,10+/m1/s1;
    BHZMHPRIYUPDCT-BQWZOORQSA-N    		 O=C2NCCC(OC1OCC(O)C(O)C1O)C2O; C1CNC(=O)
    C(C1OC2C(C(C(CO2)O)O)O)O; C1CNC(=O)[C@H]
    ([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O
    )O)O)O; O[C@@H]1CO[C@@H](O[C@@H]2CCNC(=O
    )[C@H]2O)[C@H](O)[C@H]1O; O[CH]1CO[CH](O
    [CH]2CCNC(=O)[CH]2O)[CH](O)[CH]1O    		 (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside;
    3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-PIPERIDIN-2-ONE;
    (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xyloside;
    (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl D-xyloside;
    (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl xyloside
    43047 XIM
    DB02374    		 1 C7 H10 N2 O3 InChI=1S/C7H10N2O3/c10-4-
    3-9-2-1-8-7(9)6(12)5(4)11
    /h1-2,4-6,10-12H,3H2/t4-,
    5+,6-/m1/s1;
    QMHSBFMMOLGPGR-NGJCXOISSA-N    		 c1cn2c(n1)[C@@H]([C@H]([C@@H](C2)O)O)O;
    n1ccn2c1C(O)C(O)C(O)C2; O[CH]1Cn2ccnc2[C
    H](O)[CH]1O; O[C@@H]1Cn2ccnc2[C@H](O)[C@
    H]1O; c1cn2c(n1)C(C(C(C2)O)O)O    		 5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
    XYLOSE-DERIVED IMIDAZOLE
    43048 XIN
    CHEMBL502835
    DB09079
    ZINC000100014909    		 5 C31 H33 N5 O4 InChI=1S/C31H33N5O4/c1-34
    -15-17-36(18-16-34)20-27(
    37)35(2)24-12-10-23(11-13
    -24)32-29(21-7-5-4-6-8-21
    )28-25-14-9-22(31(39)40-3
    )19-26(25)33-30(28)38/h4-
    14,19,32H,15-18,20H2,1-3H
    3,(H,33,38)/b29-28-;
    XZXHXSATPCNXJR-ZIADKAODSA-N    		 COC(=O)c1ccc\2c(NC(=O)C\2=C(Nc3ccc(cc3)N
    (C)C(=O)CN4CCN(C)CC4)/c5ccccc5)c1; CN1CC
    N(CC1)CC(=O)N(C)c2ccc(cc2)NC(=C3c4ccc(cc
    4NC3=O)C(=O)OC)c5ccccc5; COC(=O)c1ccc2c(
    NC(=O)C2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)
    CC4)c5ccccc5)c1; O=C(OC)c1cc2c(cc1)/C(C(
    =O)N2)=C(\c3ccccc3)Nc4ccc(cc4)N(C(=O)CN5
    CCN(C)CC5)C; CN1CCN(CC1)CC(=O)N(C)c2ccc(
    cc2)N/C(=C\3/c4ccc(cc4NC3=O)C(=O)OC)/c5c
    cccc5    		 methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
    43049 XIO 1 C63 H59 N11 O16 S3 InChI=1S/C63H59N11O16S3/c
    64-34-56(78)71-63(28-25-5
    3(75)65-50(60(79)80)31-44
    -41-7-1-4-10-47(41)68-57(
    44)91-38-19-13-35(14-20-3
    8)72(85)86,29-26-54(76)66
    -51(61(81)82)32-45-42-8-2
    -5-11-48(42)69-58(45)92-3
    9-21-15-36(16-22-39)73(87
    )88)30-27-55(77)67-52(62(
    83)84)33-46-43-9-3-6-12-4
    9(43)70-59(46)93-40-23-17
    -37(18-24-40)74(89)90/h1-
    24,50-52,68-70H,25-34,64H
    2,(H,65,75)(H,66,76)(H,67
    ,77)(H,71,78)(H,79,80)(H,
    81,82)(H,83,84)/t50-,51-,
    52-/m0/s1;
    OJDYQRNEDPEFMJ-VPMCDZTMSA-N    		 c1ccc2c(c1)c(c([nH]2)Sc3ccc(cc3)[N+](=O)
    [O-])C[C@@H](C(=O)O)NC(=O)CCC(CCC(=O)N[C
    @@H](Cc4c5ccccc5[nH]c4Sc6ccc(cc6)[N+](=O
    )[O-])C(=O)O)(CCC(=O)N[C@@H](Cc7c8ccccc8
    [nH]c7Sc9ccc(cc9)[N+](=O)[O-])C(=O)O)NC(
    =O)CN; NCC(=O)N[C](CCC(=O)N[CH](Cc1c([nH
    ]c2ccccc12)Sc3ccc(cc3)[N+]([O-])=O)C(O)=
    O)(CCC(=O)N[CH](Cc4c([nH]c5ccccc45)Sc6cc
    c(cc6)[N+]([O-])=O)C(O)=O)CCC(=O)N[CH](C
    c7c([nH]c8ccccc78)Sc9ccc(cc9)[N+]([O-])=
    O)C(O)=O; NCC(=O)N[C@](CCC(=O)N[C@@H](Cc
    1c([nH]c2ccccc12)Sc3ccc(cc3)[N+]([O-])=O
    )C(O)=O)(CCC(=O)N[C@@H](Cc4c([nH]c5ccccc
    45)Sc6ccc(cc6)[N+]([O-])=O)C(O)=O)CCC(=O
    )N[C@@H](Cc7c([nH]c8ccccc78)Sc9ccc(cc9)[
    N+]([O-])=O)C(O)=O; c1ccc2c(c1)c(c([nH]2
    )Sc3ccc(cc3)[N+](=O)[O-])CC(C(=O)O)NC(=O
    )CCC(CCC(=O)NC(Cc4c5ccccc5[nH]c4Sc6ccc(c
    c6)[N+](=O)[O-])C(=O)O)(CCC(=O)NC(Cc7c8c
    cccc8[nH]c7Sc9ccc(cc9)[N+](=O)[O-])C(=O)
    O)NC(=O)CN    		 [(2~{S})-2-[[4-(2-azanylethanoylamino)-7-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-4-[3-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-3-oxidanylidene-propyl]-7-oxidanylidene-heptanoyl]amino]-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]propanoyl]oxysodium
    43050 XIP 1 C15 H13 N O2 InChI=1S/C15H13NO2/c16-14
    -9-5-12(6-10-14)2-1-11-3-
    7-13(8-4-11)15(17)18/h1-1
    0H,16H2,(H,17,18);
    XLNJCEOZYNLROH-UHFFFAOYSA-N    		 c1cc(ccc1C=Cc2ccc(cc2)N)C(=O)O; Nc1ccc(c
    c1)\C=C/c2ccc(cc2)C(O)=O; Nc1ccc(cc1)C=C
    c2ccc(cc2)C(O)=O    		 4-(4-aminostyryl)benzoic acid;
    4-[2-(4-aminophenyl)ethenyl]benzoic acid
    43051 XIQ 0 C7 H8 O6 InChI=1S/C7H8O6/c1-12-6-5
    (10)4(9)3(2-8)13-7(6)11/h
    8-9,11H,2H2,1H3;
    GVIOTWHHRIHYQC-UHFFFAOYSA-N    		 COC1=C(O)OC(=C(O)C1=O)CO; COC1=C(OC(=C(C
    1=O)O)CO)O    		 2-(hydroxymethyl)-5-methoxy-3,6-bis(oxidanyl)pyran-4-one
    43052 XIR 2 C23 H24 F N7 InChI=1S/C23H24FN7/c1-15-
    27-20-5-4-19(16-7-8-26-22
    (25)13-16)28-23(20)31(15)
    17-3-6-21(18(24)14-17)30-
    11-9-29(2)10-12-30/h3-8,1
    3-14H,9-12H2,1-2H3,(H2,25
    ,26);
    HGZWGWAZKLVNRM-UHFFFAOYSA-N    		 CN1CCN(CC1)c1ccc(cc1F)n1c2nc(ccc2nc1C)c1
    ccnc(N)c1; Cc1nc2ccc(nc2n1c3ccc(c(c3)F)N
    4CCN(CC4)C)c5ccnc(c5)N; CN1CCN(CC1)c2ccc
    (cc2F)n3c(C)nc4ccc(nc34)c5ccnc(N)c5    		 (4P)-4-{(3M)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine
    43053 XIS
    CHEMBL183094
    ZINC000043462979    		 2 C19 H15 O2 P InChI=1S/C19H15O2P/c20-19
    (21)15-11-13-18(14-12-15)
    22(16-7-3-1-4-8-16)17-9-5
    -2-6-10-17/h1-14H,(H,20,2
    1);
    GXMHDTPYKRTARV-UHFFFAOYSA-N    		 c1ccc(cc1)P(c2ccccc2)c3ccc(cc3)C(=O)O; O
    C(=O)c1ccc(cc1)P(c2ccccc2)c3ccccc3    		 4-diphenylphosphanylbenzoic acid
    43054 XIT 1 C15 H14 O3 InChI=1S/C15H14O3/c16-14-
    9-5-12(6-10-14)2-1-11-3-7
    -13(8-4-11)15(17)18/h3-10
    ,16H,1-2H2,(H,17,18);
    WOXPALUGMQGUKB-UHFFFAOYSA-N    		 c1cc(ccc1CCc2ccc(cc2)O)C(=O)O; OC(=O)c1c
    cc(CCc2ccc(O)cc2)cc1    		 4-(4-hydroxyphenethyl)benzoic acid;
    4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
    43055 XIU 3 C24 H19 Cl N6 O InChI=1S/C24H19ClN6O/c25-
    19-5-3-4-17(12-19)14-30(2
    0-10-8-18(9-11-20)22-13-2
    6-16-27-22)24(32)15-31-23
    -7-2-1-6-21(23)28-29-31/h
    1-13,16H,14-15H2,(H,26,27
    );
    NQTRFDLUODRJKC-UHFFFAOYSA-N    		 Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc
    4)c5[nH]cnc5)c1; c1ccc2c(c1)nnn2CC(=O)N(
    Cc3cccc(c3)Cl)c4ccc(cc4)c5cnc[nH]5    		 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide;
    CCF0058981
    43056 XIV 1 C26 H29 Cl F2 N4 O4 S InChI=1S/C26H29ClF2N4O4S/
    c1-14-11-15(18(12-19(14)2
    7)26(2,3)4)13-37-24-16-7-
    9-33(10-8-20(16)31-32-24)
    25(34)17-5-6-21(38(30,35)
    36)23(29)22(17)28/h5-6,11
    -12H,7-10,13H2,1-4H3,(H,3
    1,32)(H2,30,35,36);
    MFIWISMEWMWBRB-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CC
    N(CC3)C(=O)c4ccc(c(c4F)F)S(=O)(=O)N; NS(
    =O)(=O)c1ccc(c(F)c1F)C(=O)N1CCc2[NH]nc(O
    Cc3cc(C)c(Cl)cc3C(C)(C)C)c2CC1; Cc1cc(CO
    c2n[nH]c3CCN(CCc23)C(=O)c4ccc(c(F)c4F)[S
    ](N)(=O)=O)c(cc1Cl)C(C)(C)C    		 4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1H)-carbonyl}-2,3-difluorobenzene-1-sulfonamide
    43057 XIW 1 C15 H12 N4 O2 InChI=1S/C15H12N4O2/c16-1
    2-7-5-10(6-8-12)14-13(17-
    19-18-14)9-1-3-11(4-2-9)1
    5(20)21/h1-8H,16H2,(H,20,
    21)(H,17,18,19);
    BGIRWVZOLYIMLA-UHFFFAOYSA-N    		 c1cc(ccc1c2c(n[nH]n2)c3ccc(cc3)N)C(=O)O;
    Nc1ccc(cc1)c2n[nH]nc2c3ccc(cc3)C(O)=O    		 4-(5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl)benzoic acid;
    4-[5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl]benzoic acid
    43058 XIX
    CHEMBL56973
    ZINC000004118774    		 1 C2 H5 N5 InChI=1S/C2H5N5/c3-1-5-2(
    4)7-6-1/h(H5,3,4,5,6,7);
    PKWIYNIDEDLDCJ-UHFFFAOYSA-N    		 Nc1[nH]nc(N)n1; c1([nH]nc(n1)N)N; n1c(nn
    c1N)N    		 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE
    43059 XIY
    CHEMBL71443
    ZINC000000158650    		 2 C8 H8 N2 O InChI=1S/C8H8N2O/c11-5-8-
    9-6-3-1-2-4-7(6)10-8/h1-4
    ,11H,5H2,(H,9,10);
    IAJLTMBBAVVMQO-UHFFFAOYSA-N    		 OCc1[nH]c2ccccc2n1; OCc2nc1ccccc1n2; c1c
    cc2c(c1)[nH]c(n2)CO    		 2-HYDROXYMETHYL-BENZOIMIDAZOLE;
    1H-BENZIMIDAZOL-2-YLMETHANOL
    43060 XIZ
    CHEMBL1615293
    ZINC000000161450    		 1 C8 H7 N O2 InChI=1S/C8H7NO2/c10-8(11
    )2-1-7-3-5-9-6-4-7/h1-6H,
    (H,10,11)/b2-1+;
    SSAYTINUCCRGDR-OWOJBTEDSA-N    		 O=C(O)\C=C\c1ccncc1; OC(=O)C=Cc1ccncc1;
    c1cnccc1C=CC(=O)O; c1cnccc1\C=C\C(=O)O;
    OC(=O)\C=C\c1ccncc1    		 (E)-PYRIDIN-4-YL-ACRYLIC ACID;
    (2E)-3-PYRIDIN-4-YLPROP-2-ENOIC ACID
    43061 XJ0
    ZINC000014608604    		 1 C7 H7 N3 O2 InChI=1S/C7H7N3O2/c8-7-9-
    3-5(4-10-7)1-2-6(11)12/h1
    -4H,(H,11,12)(H2,8,9,10)/
    b2-1+;
    ZSTSKJFUYGWSPO-OWOJBTEDSA-N    		 Nc1ncc(/C=C/C(O)=O)cn1; Nc1ncc(C=CC(O)=O
    )cn1; O=C(O)/C=C/c1cnc(nc1)N; c1c(cnc(n1
    )N)\C=C\C(=O)O; c1c(cnc(n1)N)C=CC(=O)O    		 (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID;
    (2E)-3-(2-AMINOPYRIMIDIN-5-YL)PROP-2-ENOIC ACID
    43062 XJ1
    CHEMBL494354
    ZINC000100418396    		 1 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c20-1
    5-5-7-16(8-6-15)22-18-12-
    21-11-17(23-18)14-3-1-2-1
    3(10-14)4-9-19(24)25/h1-4
    ,9-12,15-16H,5-8,20H2,(H,
    22,23)(H,24,25)/b9-4+/t15
    -,16-;
    GPICQYUBSFLTRN-OIQFLZLASA-N    		 c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)\C=C\C
    (=O)O; N[CH]1CC[CH](CC1)Nc2cncc(n2)c3ccc
    c(C=CC(O)=O)c3; c1cc(cc(c1)c2cncc(n2)NC3
    CCC(CC3)N)C=CC(=O)O; O=C(O)\C=C\c3cccc(c
    2nc(NC1CCC(N)CC1)cnc2)c3; N[C@@H]1CC[C@H
    ](CC1)Nc2cncc(n2)c3cccc(\C=C\C(O)=O)c3    		 (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID
    43063 XJ2 1 C14 H22 N2 O InChI=1S/C14H22N2O/c1-15-
    9-14(17)11-16-8-4-7-12-5-
    2-3-6-13(12)10-16/h2-3,5-
    6,14-15,17H,4,7-11H2,1H3/
    t14-/m1/s1;
    YEILCWAUDAOYQR-CQSZACIVSA-N    		 CNC[C@H](CN1CCCc2ccccc2C1)O; CNC[C@@H](O
    )CN1CCCc2ccccc2C1; CNCC(CN1CCCc2ccccc2C1
    )O; CNC[CH](O)CN1CCCc2ccccc2C1    		 (2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
    43064 XJ3
    CHEMBL5288947    		 4 C25 H34 N6 O2 InChI=1S/C25H34N6O2/c1-16
    -23(22-17(2)31-33-18(22)3
    )29-25(30-24(16)28-21-8-1
    2-32-13-9-21)20-7-5-6-19(
    14-20)15-27-11-10-26-4/h5
    -7,14,21,26-27H,8-13,15H2
    ,1-4H3,(H,28,29,30);
    HUESDICJTDCQLW-UHFFFAOYSA-N    		 Cc1c(nc(nc1NC2CCOCC2)c3cccc(c3)CNCCNC)c4
    c(noc4C)C; CNCCNCc1cccc(c1)c2nc(NC3CCOCC
    3)c(C)c(n2)c4c(C)onc4C    		 N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine
    43065 XJ4
    CHEMBL5266562    		 4 C26 H30 N6 O InChI=1S/C26H30N6O/c1-17-
    24(23-18(2)32-33-19(23)3)
    30-26(31-25(17)29-22-11-6
    -5-7-12-22)21-10-8-9-20(1
    5-21)16-28-14-13-27-4/h5-
    12,15,27-28H,13-14,16H2,1
    -4H3,(H,29,30,31);
    DVIUIRPCVXVFSX-UHFFFAOYSA-N    		 CNCCNCc1cccc(c1)c2nc(Nc3ccccc3)c(C)c(n2)
    c4c(C)onc4C; Cc1c(nc(nc1Nc2ccccc2)c3cccc
    (c3)CNCCNC)c4c(noc4C)C    		 N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine
    43066 XJ5 2 C25 H36 N2 O InChI=1S/C25H36N2O/c1-22(
    2)17-27(10-9-20(22)26)21(
    28)25-13-18-11-23(3,15-25
    )14-24(12-18,16-25)19-7-5
    -4-6-8-19/h4-8,18,20H,9-1
    7,26H2,1-3H3/t18-,20-,23+
    ,24+,25-/m0/s1;
    MDGUXHPSSZLCCE-COQNEITCSA-N    		 CC1(CN(CCC1N)C(=O)C23CC4CC(C2)(CC(C4)(C3
    )c5ccccc5)C)C; CC1(C)CN(CC[C@@H]1N)C(=O)
    [C@@]23C[C@H]4C[C@@](C)(C2)C[C@](C4)(C3)
    c5ccccc5; C[C@@]12C[C@H]3C[C@@](C1)(C[C@
    ](C3)(C2)C(=O)N4CC[C@@H](C(C4)(C)C)N)c5c
    cccc5; CC1(C)CN(CC[CH]1N)C(=O)[C]23C[CH]
    4C[C](C)(C2)C[C](C4)(C3)c5ccccc5; CC1(C)
    CN(CCC1N)C(=O)C12CC3CC(CC(C)(C3)C1)(C2)c
    1ccccc1    		 [(4S)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,7S)-3-methyl-5-phenyladamantan-1-yl]methanone
    43067 XJ6 1 C19 H19 Cl N4 O2 InChI=1S/C19H19ClN4O2/c20
    -15-2-1-12-6-16(7-13(12)5
    -15)23-18-21-8-14(9-22-18
    )17(25)24-4-3-19(24)10-26
    -11-19/h1-2,5,8-9,16H,3-4
    ,6-7,10-11H2,(H,21,22,23)
    /t16-/m0/s1;
    HAPPEVDZYHPJET-INIZCTEOSA-N    		 O=C(N1CCC21COC2)c1cnc(NC2Cc3ccc(Cl)cc3C2
    )nc1; Clc1ccc2C[C@H](Cc2c1)Nc3ncc(cn3)C(
    =O)N4CCC45COC5; Clc1ccc2C[CH](Cc2c1)Nc3n
    cc(cn3)C(=O)N4CCC45COC5; c1cc2c(cc1Cl)CC
    (C2)Nc3ncc(cn3)C(=O)N4CCC45COC5; c1cc2c(
    cc1Cl)C[C@@H](C2)Nc3ncc(cn3)C(=O)N4CCC45
    COC5    		 (2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}pyrimidin-5-yl)(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
    43068 XJ7 40 C26 H49 O13 P InChI=1S/C26H49O13P/c1-3-
    5-6-7-8-9-10-11-12-13-15-
    20(28)38-18(16-36-19(27)1
    4-4-2)17-37-40(34,35)39-2
    6-24(32)22(30)21(29)23(31
    )25(26)33/h18,21-26,29-33
    H,3-17H2,1-2H3,(H,34,35)/
    t18-,21-,22+,23-,24-,25+,
    26+/m0/s1;
    PJDJYKJPFGJDMA-QYTLEKTISA-N    		 CCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O
    )OC1C(C(C(C(C1O)O)O)O)O; CCCCCCCCCCCCC(=
    O)O[C@@H](COC(=O)CCC)COP(=O)(O)OC1[C@@H]
    ([C@H](C([C@H]([C@@H]1O)O)O)O)O; CCCCCCC
    CCCCCC(=O)O[C@@H](COC(=O)CCC)CO[P](O)(=O
    )O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](
    O)[C@H]1O; CCCC(=O)OCC(COP(OC1C(C(C(C(O)
    C1O)O)O)O)(O)=O)OC(CCCCCCCCCCCC)=O; CCCC
    CCCCCCCCC(=O)O[CH](COC(=O)CCC)CO[P](O)(=
    O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]
    1O    		 (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
    43069 XJ8
    ZINC000215991781    		 1 C29 H25 N5 O4 InChI=1S/C29H25N5O4/c30-2
    6-12-10-20-19(7-4-8-22(20
    )32-26)16-31-29(38)24(13-
    17-5-2-1-3-6-17)34-28(37)
    18-9-11-23-21(14-18)25(35
    )15-27(36)33-23/h1-12,14-
    15,24H,13,16H2,(H2,30,32)
    (H,31,38)(H,34,37)(H2,33,
    35,36)/t24-/m0/s1;
    WHPQJMIXRFKMJB-DEOSSOPVSA-N    		 Nc1ccc2c(CNC(=O)[C@H](Cc3ccccc3)NC(=O)c4
    ccc5NC(=O)C=C(O)c5c4)cccc2n1; c1ccc(cc1)
    CC(C(=O)NCc2cccc3c2ccc(n3)N)NC(=O)c4ccc5
    c(c4)C(=CC(=O)N5)O; Nc1ccc2c(CNC(=O)[CH]
    (Cc3ccccc3)NC(=O)c4ccc5NC(=O)C=C(O)c5c4)
    cccc2n1; c1ccc(cc1)C[C@@H](C(=O)NCc2cccc
    3c2ccc(n3)N)NC(=O)c4ccc5c(c4)C(=CC(=O)N5
    )O; O=C(NCc2c1ccc(nc1ccc2)N)C(NC(=O)c4cc
    c3c(C(O)=CC(=O)N3)c4)Cc5ccccc5    		 N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
    43070 XJ9 2 C17 H16 Cl2 N2 O InChI=1S/C17H16Cl2N2O/c1-
    11-4-12(9-20-8-11)5-17(22
    )21-3-2-13-6-15(18)16(19)
    7-14(13)10-21/h4,6-9H,2-3
    ,5,10H2,1H3;
    PTVWECVVWMUSOK-UHFFFAOYSA-N    		 Cc1cncc(CC(=O)N2CCc3cc(Cl)c(Cl)cc3C2)c1;
    Cc1cc(cnc1)CC(=O)N2CCc3cc(c(cc3C2)Cl)Cl    		 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone
    43071 XJA 4 C26 H49 O13 P InChI=1S/C26H49O13P/c1-3-
    5-6-7-8-9-10-11-12-13-15-
    20(28)38-18(16-36-19(27)1
    4-4-2)17-37-40(34,35)39-2
    6-24(32)22(30)21(29)23(31
    )25(26)33/h18,21-26,29-33
    H,3-17H2,1-2H3,(H,34,35)/
    t18-,21-,22+,23+,24+,25-,
    26+/m0/s1;
    PJDJYKJPFGJDMA-STSOKTRESA-N    		 CCCC(OCC(COP(OC1C(C(C(O)C(C1O)O)O)O)(O)=
    O)OC(=O)CCCCCCCCCCCC)=O; CCCCCCCCCCCCC(=
    O)OC(COC(=O)CCC)COP(=O)(O)OC1C(C(C(C(C1O
    )O)O)O)O; CCCCCCCCCCCCC(=O)O[C@@H](COC(=
    O)CCC)COP(=O)(O)OC1[C@@H]([C@@H](C([C@H]
    ([C@@H]1O)O)O)O)O; CCCCCCCCCCCCC(=O)O[CH
    ](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[C
    H](O)[CH](O)[CH](O)[CH]1O; CCCCCCCCCCCCC
    (=O)O[C@@H](COC(=O)CCC)CO[P](O)(=O)O[C@H
    ]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@
    H]1O    		 (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
    43072 XJB 1 C23 H26 N4 O5 InChI=1S/C23H26N4O5/c1-30
    -17-10-7-16(8-11-17)20-21
    (22(24)27-23(25)26-20)32-
    14-4-13-31-18-6-3-2-5-15(
    18)9-12-19(28)29/h2-3,5-8
    ,10-11H,4,9,12-14H2,1H3,(
    H,28,29)(H4,24,25,26,27);
    SKEGPFYLZNDHJX-UHFFFAOYSA-N    		 COc1ccc(cc1)c2nc(N)nc(N)c2OCCCOc3ccccc3C
    CC(O)=O; COc1ccc(cc1)c2c(c(nc(n2)N)N)OCC
    COc3ccccc3CCC(=O)O; Nc1nc(c2ccc(OC)cc2)c
    (OCCCOc2ccccc2CCC(=O)O)c(N)n1    		 3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
    43073 XJC 2 C26 H31 Cl N4 O4 S InChI=1S/C26H31ClN4O4S/c1
    -16-13-18(21(14-22(16)27)
    26(2,3)4)15-35-24-20-9-11
    -31(12-10-23(20)29-30-24)
    25(32)17-5-7-19(8-6-17)36
    (28,33)34/h5-8,13-14H,9-1
    2,15H2,1-4H3,(H,29,30)(H2
    ,28,33,34);
    QKSOJMHLJINVKT-UHFFFAOYSA-N    		 Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc(cc
    4)[S](N)(=O)=O)c(cc1Cl)C(C)(C)C; Cc1cc(c
    (cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CCN(CC3)C
    (=O)c4ccc(cc4)S(=O)(=O)N; NS(=O)(=O)c1cc
    c(cc1)C(=O)N1CCc2[NH]nc(OCc3cc(C)c(Cl)cc
    3C(C)(C)C)c2CC1    		 4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1H)-carbonyl}benzene-1-sulfonamide
    43074 XJD 2 C25 H50 N O8 P InChI=1S/C25H50NO8P/c1-3-
    5-7-9-10-11-12-13-14-16-1
    8-25(28)34-23(22-33-35(29
    ,30)32-20-19-26)21-31-24(
    27)17-15-8-6-4-2/h23H,3-2
    2,26H2,1-2H3,(H,29,30)/t2
    3-/m1/s1;
    DZBORIDLQAEVCV-HSZRJFAPSA-N    		 CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO
    [P](O)(=O)OCCN; CCCCCCCCCCCCC(=O)O[C@H](
    COC(=O)CCCCCC)COP(=O)(O)OCCN; CCCCCCCCCC
    CCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(=O)O
    CCN; C(OP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCC
    CCC)=O)(=O)O)CN; CCCCCCCCCCCCC(=O)OC(COC
    (=O)CCCCCC)COP(=O)(O)OCCN    		 (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate
    43075 XJE
    CHEMBL4553679    		 2 C12 H13 O6 P InChI=1S/C12H13O6P/c1-7-3
    -9(17-2)12-8(6-19(14,15)1
    6)5-11(13)18-10(12)4-7/h3
    -5H,6H2,1-2H3,(H2,14,15,1
    6);
    OPIKUXFTGMKVTE-UHFFFAOYSA-N    		 Cc1cc2c(c(c1)OC)C(=CC(=O)O2)CP(=O)(O)O;
    COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12;
    COc1c2c(cc(c1)C)OC(=O)C=C2CP(O)(=O)O    		 [(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
    43076 XJF 1 C17 H24 N2 O2 InChI=1S/C17H24N2O2/c20-1
    6(19-14-7-2-1-3-8-14)21-1
    3-17-10-5-4-9-15(17)18-12
    -6-11-17/h1-3,7-8,15,18H,
    4-6,9-13H2,(H,19,20)/t15-
    ,17+/m1/s1;
    FPJMUPBEEXJERJ-WBVHZDCISA-N    		 c1ccc(cc1)NC(=O)OCC23CCCCC2NCCC3; c1ccc(
    cc1)NC(=O)OC[C@@]23CCCC[C@H]2NCCC3; O=C(
    Nc1ccccc1)OC[C]23CCCC[CH]2NCCC3; O=C(Nc1
    ccccc1)OC[C@@]23CCCC[C@H]2NCCC3    		 [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate
    43077 XJG
    CHEMBL1215468
    ZINC000058575903    		 1 C19 H21 N O3 InChI=1S/C19H21NO3/c1-12(
    2)15-8-16(17(21)9-18(15)2
    3-3)19(22)20-10-13-6-4-5-
    7-14(13)11-20/h4-9,12,21H
    ,10-11H2,1-3H3;
    RFBYLLKEEZKILL-UHFFFAOYSA-N    		 COc1cc(O)c(cc1C(C)C)C(=O)N2Cc3ccccc3C2;
    O=C(c1cc(c(OC)cc1O)C(C)C)N3Cc2ccccc2C3;
    CC(C)c1cc(c(cc1OC)O)C(=O)N2Cc3ccccc3C2    		 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE
    43078 XJH
    CHEMBL1222608
    ZINC000058591223    		 2 C22 H23 N3 O2 InChI=1S/C22H23N3O2/c23-2
    2-11-4-6-17(25-22)12-16-1
    4-24-15-21(16)27-20-10-5-
    9-19(13-20)26-18-7-2-1-3-
    8-18/h1-11,13,16,21,24H,1
    2,14-15H2,(H2,23,25)/t16-
    ,21+/m1/s1;
    MKBQBMWQPUXDQQ-IERDGZPVSA-N    		 Nc1cccc(C[CH]2CNC[CH]2Oc3cccc(Oc4ccccc4)
    c3)n1; Nc1cccc(C[C@@H]2CNC[C@@H]2Oc3cccc
    (Oc4ccccc4)c3)n1; c1ccc(cc1)Oc2cccc(c2)O
    [C@H]3CNC[C@H]3Cc4cccc(n4)N; c1ccc(cc1)O
    c2cccc(c2)OC3CNCC3Cc4cccc(n4)N; O(c2cc(O
    c1ccccc1)ccc2)C3C(CNC3)Cc4nc(N)ccc4    		 6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
    43079 XJI 2 C19 H14 Cl2 F2 N4 O2 InChI=1S/C19H14Cl2F2N4O2/
    c20-10-2-3-11(15(23)6-10)
    18-12(8-25-27-18)19(29)26
    -16(7-17(24)28)9-1-4-14(2
    2)13(21)5-9/h1-6,8,16H,7H
    2,(H2,24,28)(H,25,27)(H,2
    6,29)/t16-/m0/s1;
    IPDMIUDPUBUHSU-INIZCTEOSA-N    		 c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]nc2c3cc
    c(cc3F)Cl)Cl)F; NC(=O)C[CH](NC(=O)c1c[nH
    ]nc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3; c1cc(
    c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]nc2c3ccc
    (cc3F)Cl)Cl)F; Fc1ccc(cc1Cl)C(CC(N)=O)NC
    (=O)c1c[NH]nc1c1ccc(Cl)cc1F; NC(=O)C[C@H
    ](NC(=O)c1c[nH]nc1c2ccc(Cl)cc2F)c3ccc(F)
    c(Cl)c3    		 (3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
    43080 XJJ
    ZINC000073658704    		 9 C4 H8 N2 O InChI=1S/C4H8N2O/c7-4-3-5
    -1-2-6-4/h5H,1-3H2,(H,6,7
    );
    IWELDVXSEVIIGI-UHFFFAOYSA-N    		 O=C1CNCCN1; O=C1NCCNC1; C1CNC(=O)CN1 piperazin-2-one
    43081 XJK 1 C20 H19 Cl N4 O3 S InChI=1S/C20H19ClN4O3S/c1
    -22-19(26)17-18(11-4-6-12
    (21)7-5-11)29-20(24-17)25
    -10-23-13-8-15(27-2)16(28
    -3)9-14(13)25/h4-9,23H,10
    H2,1-3H3,(H,22,26);
    XPOHWHIIYSFTPO-UHFFFAOYSA-N    		 CNC(=O)c1c(sc(n1)N2CNc3c2cc(c(c3)OC)OC)c
    4ccc(cc4)Cl; CNC(=O)c1nc(sc1c2ccc(Cl)cc2
    )N3CNc4cc(OC)c(OC)cc34; Clc1ccc(cc1)c1sc
    (nc1C(=O)NC)N1CNc2cc(OC)c(OC)cc21    		 5-(4-chlorophenyl)-2-(5,6-dimethoxy-2,3-dihydro-1H-benzimidazol-1-yl)-N-methyl-1,3-thiazole-4-carboxamide
    43082 XJL 1 C16 H13 N3 O2 InChI=1S/C16H13N3O2/c17-1
    3-5-1-11(2-6-13)15-9-10-1
    8-19(15)14-7-3-12(4-8-14)
    16(20)21/h1-10H,17H2,(H,2
    0,21);
    NFTLNKLBZONZAM-UHFFFAOYSA-N    		 Nc1ccc(cc1)c2ccnn2c3ccc(cc3)C(O)=O; c1cc
    (ccc1c2ccnn2c3ccc(cc3)C(=O)O)N    		 4-(5-(4-aminophenyl)-1H-pyrazol-1-yl)benzoic acid;
    4-[5-(4-aminophenyl)pyrazol-1-yl]benzoic acid
    43083 XJM
    CHEMBL477368
    ZINC000005211973    		 3 C2 H4 N4 InChI=1S/C2H4N4/c1-2-3-5-
    6-4-2/h1H3,(H,3,4,5,6);
    XZGLNCKSNVGDNX-UHFFFAOYSA-N    		 Cc1[nH]nnn1; Cc1nnnn1 5-methyl-1H-tetrazole
    43084 XJN 1 C21 H30 N4 O4 InChI=1S/C21H30N4O4/c1-2-
    3-4-9-16-19(20(22)25-21(2
    3)24-16)29-14-7-13-28-17-
    10-6-5-8-15(17)11-12-18(2
    6)27/h5-6,8,10H,2-4,7,9,1
    1-14H2,1H3,(H,26,27)(H4,2
    2,23,24,25);
    DLJJCGFJECSXLF-UHFFFAOYSA-N    		 CCCCCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O
    )O; Nc1nc(CCCCC)c(OCCCOc2ccccc2CCC(=O)O)
    c(N)n1; CCCCCc1nc(N)nc(N)c1OCCCOc2ccccc2
    CCC(O)=O    		 3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
    43085 XJO
    ZINC000230583898    		 2 C27 H39 N O5 InChI=1S/C27H39NO5/c1-8-2
    4-17(2)13-14-23(29)18(3)1
    5-19(4)25(20(5)26(30)32-2
    4)33-27(31)22-12-10-9-11-
    21(22)16-28(6)7/h9-14,17-
    20,24-25H,8,15-16H2,1-7H3
    /b14-13+/t17-,18-,19+,20-
    ,24-,25+/m1/s1;
    MOCRSXQIFXBPAF-JBTKYFGMSA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccc
    cc2CN(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[
    C@H]1C; O=C2OC(C(C=CC(=O)C(CC(C)C(OC(=O)
    c1ccccc1CN(C)C)C2C)C)C)CC; CC[CH]1OC(=O)
    [CH](C)[CH](OC(=O)c2ccccc2CN(C)C)[CH](C)
    C[CH](C)C(=O)C=C[CH]1C; CCC1C(C=CC(=O)C(
    CC(C(C(C(=O)O1)C)OC(=O)c2ccccc2CN(C)C)C)
    C)C; CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[
    C@@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)c2ccc
    cc2CN(C)C)C)C)C    		 (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate
    43086 XJP 3 C3 H9 N3 S InChI=1S/C3H9N3S/c4-2-1-7
    -3(5)6-2/h2-3,6H,1,4-5H2/
    t2-,3+/m1/s1;
    QLBSFPQCZZUQIJ-GBXIJSLDSA-N    		 N[C@H]1CS[C@@H](N)N1; C1[C@@H](N[C@@H](S
    1)N)N; N[CH]1CS[CH](N)N1; NC1NC(SC1)N; C
    1C(NC(S1)N)N    		 (2S,4R)-1,3-thiazolidine-2,4-diamine
    43087 XJQ 1 C26 H29 Cl2 N5 O3 InChI=1S/C26H29Cl2N5O3/c2
    7-22-3-1-18(11-23(22)28)1
    3-29-25(34)15-33-17-30-24
    -4-2-20(12-21(24)26(33)35
    )32-8-6-31(7-9-32)14-19-5
    -10-36-16-19/h1-4,11-12,1
    7,19H,5-10,13-16H2,(H,29,
    34)/t19-/m0/s1;
    ZFFSYULCWWRFBM-IBGZPJMESA-N    		 Clc1ccc(cc1Cl)CNC(=O)CN1C=Nc2ccc(cc2C1=O
    )N1CCN(CC2CCOC2)CC1; c1cc(c(cc1CNC(=O)CN
    2C=Nc3ccc(cc3C2=O)N4CCN(CC4)CC5CCOC5)Cl)
    Cl; c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O
    )N4CCN(CC4)C[C@H]5CCOC5)Cl)Cl; Clc1ccc(C
    NC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C[C@
    H]5CCOC5)cc1Cl; Clc1ccc(CNC(=O)CN2C=Nc3c
    cc(cc3C2=O)N4CCN(CC4)C[CH]5CCOC5)cc1Cl    		 N-[(3,4-dichlorophenyl)methyl]-2-[4-oxo-6-(4-{[(3S)-oxolan-3-yl]methyl}piperazin-1-yl)quinazolin-3(4H)-yl]acetamide
    43088 XJR 2 C20 H21 N3 O4 InChI=1S/C20H21N3O4/c1-14
    -19(20(25)23(22(14)2)15-7
    -5-4-6-8-15)21-18(24)13-2
    7-17-11-9-16(26-3)10-12-1
    7/h4-12H,13H2,1-3H3,(H,21
    ,24);
    KFGTZDFVOVOTTI-UHFFFAOYSA-N    		 CC1=C(C(=O)N(N1C)c2ccccc2)NC(=O)COc3ccc(
    cc3)OC; COc1ccc(OCC(=O)NC2=C(C)N(C)N(C2=
    O)c3ccccc3)cc1    		 N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-methoxyphenoxy)acetamide;
    N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-(4-methoxyphenoxy)ethanamide
    43089 XJS 1 C38 H63 N8 O20 P3 InChI=1S/C38H63N8O20P3/c1
    -5-43(6-2)33(51)16-13-31(
    49)40-20-10-22-45(23-11-2
    1-41-32(50)14-17-34(52)44
    (7-3)8-4)35(53)18-15-30(4
    8)39-19-9-12-27-25-46(38(
    55)42-37(27)54)36-24-28(4
    7)29(64-36)26-63-68(59,60
    )66-69(61,62)65-67(56,57)
    58/h25,28-29,36,47H,5-8,1
    0-11,13-24,26H2,1-4H3,(H,
    39,48)(H,40,49)(H,41,50)(
    H,59,60)(H,61,62)(H,42,54
    ,55)(H2,56,57,58)/t28-,29
    +,36+/m0/s1;
    FRKZJUQJYOJKOB-CMUUVTEDSA-N    		 CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O
    )N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(=O)NC1
    =O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O
    )O)O; CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)
    CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(
    =O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=
    O)(O)O[P@@](=O)(O)OP(=O)(O)O)O; CCN(CC)C
    (=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC
    )C(=O)CCC(=O)NCC#CC1=CN([CH]2C[CH](O)[CH
    ](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
    )C(=O)NC1=O; CCN(CC)C(=O)CCC(=O)NCCCN(CC
    CNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC
    1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; O=
    C(N(CC)CC)CCC(=O)NCCCN(C(=O)CCC(=O)NCC#C
    C=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(
    O)OP(=O)(O)OP(=O)(O)O)CCCNC(=O)CCC(=O)N(
    CC)CC    		 2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraazaicos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate)
    43090 XJT 1 C23 H23 F3 N4 O4 InChI=1S/C23H23F3N4O4/c24
    -23(25,26)16-7-3-6-15(13-
    16)19-20(21(27)30-22(28)2
    9-19)34-12-4-11-33-17-8-2
    -1-5-14(17)9-10-18(31)32/
    h1-3,5-8,13H,4,9-12H2,(H,
    31,32)(H4,27,28,29,30);
    DHSSDBBWRIMIDY-UHFFFAOYSA-N    		 Nc1nc(c2cc(ccc2)C(F)(F)F)c(OCCCOc2ccccc2
    CCC(=O)O)c(N)n1; c1ccc(c(c1)CCC(=O)O)OCC
    COc2c(nc(nc2N)N)c3cccc(c3)C(F)(F)F; Nc1n
    c(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3cccc(
    c3)C(F)(F)F    		 3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
    43091 XJU 1 C22 H23 Cl2 N3 O3 InChI=1S/C22H23Cl2N3O3/c1
    -25-21(29)13-27-12-16-5-3
    -2-4-15(16)10-19(22(27)30
    )26-20(28)9-7-14-6-8-17(2
    3)11-18(14)24/h2-6,8,11,1
    9H,7,9-10,12-13H2,1H3,(H,
    25,29)(H,26,28);
    TZUOGSCDYKRNCF-UHFFFAOYSA-N    		 Clc1ccc(CCC(=O)NC2Cc3ccccc3CN(CC(=O)NC)C
    2=O)c(Cl)c1; CNC(=O)CN1Cc2ccccc2C[C@@H](
    C1=O)NC(=O)CCc3ccc(cc3Cl)Cl; CNC(=O)CN1C
    c2ccccc2C[CH](NC(=O)CCc3ccc(Cl)cc3Cl)C1=
    O; CNC(=O)CN1Cc2ccccc2CC(C1=O)NC(=O)CCc3
    ccc(cc3Cl)Cl; CNC(=O)CN1Cc2ccccc2C[C@H](
    NC(=O)CCc3ccc(Cl)cc3Cl)C1=O    		 3-(2,4-dichlorophenyl)-N-{(4R)-2-[2-(methylamino)-2-oxoethyl]-3-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-4-yl}propanamide
    43092 XJV
    CHEMBL12034
    ZINC000001666720    		 30 C3 H6 N2 O InChI=1S/C3H6N2O/c6-3-4-1
    -2-5-3/h1-2H2,(H2,4,5,6);
    YAMHXTCMCPHKLN-UHFFFAOYSA-N    		 O=C1NCCN1; C1CNC(=O)N1 imidazolidin-2-one
    43093 XJW 1 C11 H9 N O2 InChI=1S/C11H9NO2/c1-2-8(
    7-12)9-3-5-10(6-4-9)11(13
    )14/h2-6H,1H3,(H,13,14);
    GUHJZZXROZYLFH-UHFFFAOYSA-N    		 CC=C(C#N)c1ccc(cc1)C(=O)O; C/C=C(\C#N)/c
    1ccc(cc1)C(=O)O; C\C=C(/C#N)c1ccc(cc1)C(
    O)=O; CC=C(C#N)c1ccc(cc1)C(O)=O    		 4-[(~{Z})-1-cyanoprop-1-enyl]benzoic acid
    43094 XJX
    CHEMBL1214827
    DB06306
    ZINC000043208226    		 1 C24 H31 N3 O3 InChI=1S/C24H31N3O3/c1-16
    (2)20-11-21(23(29)12-22(2
    0)28)24(30)27-14-18-5-4-1
    7(10-19(18)15-27)13-26-8-
    6-25(3)7-9-26/h4-5,10-12,
    16,28-29H,6-9,13-15H2,1-3
    H3;
    IFRGXKKQHBVPCQ-UHFFFAOYSA-N    		 CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccc(CN4CCN(
    C)CC4)cc3C2; O=C(c1cc(c(O)cc1O)C(C)C)N3C
    c2ccc(cc2C3)CN4CCN(CC4)C; CC(C)c1cc(c(cc
    1O)O)C(=O)N2Cc3ccc(cc3C2)CN4CCN(CC4)C    		 Onalespib;
    AT13387
    43095 XJY
    ZINC000169745165    		 1 C4 H9 B O2 InChI=1S/C4H9BO2/c6-5(7)4
    -2-1-3-4/h4,6-7H,1-3H2;
    MIUALDDWOKMYDA-UHFFFAOYSA-N    		 B(C1CCC1)(O)O; OB(O)C1CCC1 cyclobutylboronic acid
    43096 XJZ 1 C23 H23 F3 N4 O4 InChI=1S/C23H23F3N4O4/c24
    -23(25,26)16-9-6-15(7-10-
    16)19-20(21(27)30-22(28)2
    9-19)34-13-3-12-33-17-5-2
    -1-4-14(17)8-11-18(31)32/
    h1-2,4-7,9-10H,3,8,11-13H
    2,(H,31,32)(H4,27,28,29,3
    0);
    OSOFZLUZBIQDGQ-UHFFFAOYSA-N    		 Nc1nc(c2ccc(cc2)C(F)(F)F)c(OCCCOc2ccccc2
    CCC(=O)O)c(N)n1; c1ccc(c(c1)CCC(=O)O)OCC
    COc2c(nc(nc2N)N)c3ccc(cc3)C(F)(F)F; Nc1n
    c(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccc(c
    c3)C(F)(F)F    		 3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
    43097 XK0
    ZINC000039221106    		 1 C12 H16 N2 O S InChI=1S/C12H16N2OS/c1-12
    (7-8-16-11(13)14-12)9-3-5
    -10(15-2)6-4-9/h3-6H,7-8H
    2,1-2H3,(H2,13,14)/t12-/m
    0/s1;
    VKHSIJFRPDEMHV-LBPRGKRZSA-N    		 CC1(CCSC(=N1)N)c2ccc(cc2)OC; COc1ccc(cc1
    )[C]2(C)CCSC(=N2)N; COc1ccc(cc1)[C@]2(C)
    CCSC(=N2)N; C[C@]1(CCSC(=N1)N)c2ccc(cc2)
    OC; N1=C(SCCC1(c2ccc(OC)cc2)C)N    		 (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
    43098 XK1 1 C4 H10 N2 O InChI=1S/C4H10N2O/c5-1-4-
    2-7-3-6-4/h4,6H,1-3,5H2/t
    4-/m1/s1;
    JUAFUPTWZIUUQO-SCSAIBSYSA-N    		 NC[CH]1COCN1; NCC1NCOC1; NC[C@@H]1COCN1;
    C1C(NCO1)CN; C1[C@H](NCO1)CN    		 1-[(4R)-1,3-oxazolidin-4-yl]methanamine
    43099 XK2
    CHEMBL33647
    ZINC000003833856    		 2 C41 H38 N2 O3 InChI=1S/C41H38N2O3/c44-3
    9-37(25-29-11-3-1-4-12-29
    )42(27-31-19-21-33-15-7-9
    -17-35(33)23-31)41(46)43(
    38(40(39)45)26-30-13-5-2-
    6-14-30)28-32-20-22-34-16
    -8-10-18-36(34)24-32/h1-2
    4,37-40,44-45H,25-28H2/t3
    7-,38-,39+,40+/m1/s1;
    VUYPJDFAKYXJEV-WESAGZJESA-N    		 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C
    (=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc
    7ccccc7)O)O; O[C@@H]1[C@@H](O)[C@@H](Cc2
    ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6c
    cccc6c5)[C@@H]1Cc7ccccc7; O[CH]1[CH](O)[
    CH](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(C
    c5ccc6ccccc6c5)[CH]1Cc7ccccc7; c1ccc(cc1
    )CC2C(C(C(N(C(=O)N2Cc3ccc4ccccc4c3)Cc5cc
    c6ccccc6c5)Cc7ccccc7)O)O; O=C1N(C(C(O)C(
    O)C(N1Cc3cc2ccccc2cc3)Cc4ccccc4)Cc5ccccc
    5)Cc7cc6ccccc6cc7    		 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE
    43100 XK3 1 C17 H21 N3 O2 S InChI=1S/C17H21N3O2S/c1-2
    -10-7-8-23-15(10)13-9-19-
    16(18)14(20-13)11-3-5-12(
    6-4-11)17(21)22/h7-9,11-1
    2H,2-6H2,1H3,(H2,18,19)(H
    ,21,22)/t11-,12-;
    QTTNDIPJKXHHFL-HAQNSBGRSA-N    		 CCc1ccsc1c2cnc(c(n2)C3CCC(CC3)C(=O)O)N;
    CCc1ccsc1c2cnc(N)c(n2)[C@H]3CC[C@@H](CC3
    )C(O)=O; O=C(O)C3CCC(c2nc(c1sccc1CC)cnc2
    N)CC3; CCc1ccsc1c2cnc(N)c(n2)[CH]3CC[CH]
    (CC3)C(O)=O    		 4-[3-AMINO-6-(3-ETHYLTHIOPHEN-2-YL)PYRAZIN-2-YL]CYCLOHEXANE-1-CARBOXYLIC ACID
    43101 XK4 6 C3 H8 N2 O InChI=1S/C3H8N2O/c4-3-1-2
    -6-5-3/h3,5H,1-2,4H2/t3-/
    m1/s1;
    IRMAFFLFVPYKOZ-GSVOUGTGSA-N    		 C1CONC1N; C1CON[C@H]1N; N[C@H]1CCON1; NC
    1NOCC1; N[CH]1CCON1    		 (3R)-1,2-oxazolidin-3-amine
    43102 XK5 1 C18 H21 Cl N2 O3 InChI=1S/C18H21ClN2O3/c19
    -12-4-5-15-14(11-12)13-6-
    7-20-18(22)17(13)21(15)8-
    10-24-16-3-1-2-9-23-16/h4
    -5,11,16H,1-3,6-10H2,(H,2
    0,22)/t16-/m1/s1;
    CUEUNNHJIGWCQO-MRXNPFEDSA-N    		 c1cc2c(cc1Cl)c3c(n2CCO[C@@H]4CCCCO4)C(=O
    )NCC3; Clc1ccc2n(CCO[C@@H]3CCCCO3)c4C(=O
    )NCCc4c2c1; Clc1cc2c(cc1)n(CCOC1CCCCO1)c
    1c2CCNC1=O; Clc1ccc2n(CCO[CH]3CCCCO3)c4C
    (=O)NCCc4c2c1; c1cc2c(cc1Cl)c3c(n2CCOC4C
    CCCO4)C(=O)NCC3    		 6-chloro-9-(2-{[(2S)-oxan-2-yl]oxy}ethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one
    43103 XK6 9 C10 H6 F N O5 S InChI=1S/C10H6FNO5S/c11-1
    8(16,17)7-3-1-2-5-8(7)12-
    4-6(9(5)13)10(14)15/h1-4H
    ,(H,12,13)(H,14,15);
    HRNLMDOGOLJRKZ-UHFFFAOYSA-N    		 OC(=O)C1=CNc2c(cccc2[S](F)(=O)=O)C1=O; F
    S(=O)(=O)c1cccc2c1NC=C(C2=O)C(=O)O; c1cc
    2c(c(c1)S(=O)(=O)F)NC=C(C2=O)C(=O)O    		 8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    43104 XK7
    ZINC000039118034    		 2 C4 H8 N2 O InChI=1S/C4H8N2O/c5-3(7)4
    (6)1-2-4/h1-2,6H2,(H2,5,7
    );
    JFGXRDGYMLGBBB-UHFFFAOYSA-N    		 NC(=O)C1(CC1)N; NC(=O)C1(N)CC1; C1CC1(C(
    =O)N)N    		 1-aminocyclopropane-1-carboxamide
    43105 XK8 1 C20 H28 N4 O5 InChI=1S/C20H28N4O5/c21-1
    9-18(15(7-3-4-11-25)23-20
    (22)24-19)29-13-5-12-28-1
    6-8-2-1-6-14(16)9-10-17(2
    6)27/h1-2,6,8,25H,3-5,7,9
    -13H2,(H,26,27)(H4,21,22,
    23,24);
    KIVXGXPLHYMNPB-UHFFFAOYSA-N    		 Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)
    n1; c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N
    )N)CCCCO; Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC
    (=O)O)c(N)n1    		 3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
    43106 XK9
    ZINC000043201721    		 1 C18 H17 N7 O4 InChI=1S/C18H17N7O4/c1-10
    (22-23-18(19)24-27)11-5-7
    -13(8-6-11)20-17(26)14-9-
    12-3-2-4-15(25(28)29)16(1
    2)21-14/h2-9,21,27H,1H3,(
    H,20,26)(H3,19,23,24)/b22
    -10+;
    CTGMEYONMRTKGL-LSHDLFTRSA-N    		 CC(=NNC(=N)NO)c1ccc(NC(=O)c2[nH]c3c(cccc
    3[N+]([O-])=O)c2)cc1; CC(=NNC(=N)NO)c1cc
    c(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O
    -]; C/C(=N\NC(=N)NO)/c1ccc(cc1)NC(=O)c2c
    c3cccc(c3[nH]2)[N+](=O)[O-]; CC(=N\NC(=N
    )NO)/c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-
    ])=O)c2)cc1; [O-][N+](=O)c1cccc2c1nc(c2)
    C(=O)Nc3ccc(\C(=N\NC(=[N@H])NO)C)cc3    		 N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide
    43107 XKA
    CHEMBL2398609
    ZINC000096908984    		 2 C18 H19 N5 O6 S2 InChI=1S/C18H19N5O6S2/c1-
    7-15(31-17(22-7)8-4-19-2-
    3-20-8)12(26)10-5-21-18(3
    0-10)23-16-14(28)13(27)11
    (25)9(6-24)29-16/h2-5,9,1
    1,13-14,16,24-25,27-28H,6
    H2,1H3,(H,21,23)/t9-,11-,
    13+,14+,16+/m1/s1;
    FESQRGIJCSQMRT-UFMGXSJKSA-N    		 Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)N[C@@H
    ]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O;
    Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)NC4C(C
    (C(C(O4)CO)O)O)O; Cc1nc(sc1C(=O)c2sc(N[C
    H]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nc2)c4c
    nccn4; Cc1nc(sc1C(=O)c2sc(N[C@H]3O[C@H](
    CO)[C@@H](O)[C@H](O)[C@@H]3O)nc2)c4cnccn
    4    		 [2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
    43108 XKB 2 C23 H24 N8 O5 InChI=1S/C23H24N8O5/c24-2
    2-29-20-16(19-25-7-8-30(1
    9)22)28-11-31(20)21-18(33
    )17(32)15(36-21)10-35-23(
    34)26-6-5-12-9-27-14-4-2-
    1-3-13(12)14/h1-4,7-9,11,
    15,17-18,21,27,32-33H,5-6
    ,10H2,(H2,24,29)(H,26,34)
    /t15-,17-,18-,21-/m1/s1;
    PHVKAGZMQNJNJY-QTQZEZTPSA-N    		 c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@
    H]([C@H]([C@@H](O3)n4cnc5c4nc(n6c5ncc6)N
    )O)O; Nc1nc2n(cnc2c3nccn13)[CH]4O[CH](CO
    C(=O)NCCc5c[nH]c6ccccc56)[CH](O)[CH]4O;
    Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(=
    O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O;
    c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3
    )n4cnc5c4nc(n6c5ncc6)N)O)O    		 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine;
    [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
    43109 XKC 4 C13 H17 N O6 InChI=1S/C13H17NO6/c1-8-5
    -9(11(20-2)14-7-8)3-4-13(
    19,12(17)18)6-10(15)16/h5
    ,7,19H,3-4,6H2,1-2H3,(H,1
    5,16)(H,17,18)/t13-/m1/s1;
    FGYMJXFSHBLHLW-CYBMUJFWSA-N    		 COc1ncc(C)cc1CC[C](O)(CC(O)=O)C(O)=O; CO
    c1ncc(C)cc1CC[C@@](O)(CC(O)=O)C(O)=O; CO
    c1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O; Cc1cc(
    c(nc1)OC)CC[C@@](CC(=O)O)(C(=O)O)O; Cc1c
    c(c(nc1)OC)CCC(CC(=O)O)(C(=O)O)O    		 (2R)-2-hydroxy-2-[2-(2-methoxy-5-methylpyridin-3-yl)ethyl]butanedioic acid
    43110 XKD
    ZINC000019422287    		 1 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(5)
    4(7)6-2/h3H,5H2,1-2H3,(H,
    6,7)/t3-/m1/s1;
    CKQYFZPCICOPMQ-GSVOUGTGSA-N    		 CC(C(=O)NC)N; C[C@H](C(=O)NC)N; CNC(=O)C
    (C)N; CNC(=O)[CH](C)N; CNC(=O)[C@@H](C)N    		 N-methyl-D-alaninamide
    43111 XKE 1 C32 H40 N4 O InChI=1S/C32H40N4O/c1-24(
    25-15-10-7-11-16-25)32-22
    -21-29(37)28(32)23-27(31(
    32)26-17-12-8-13-18-26)19
    -9-5-3-2-4-6-14-20-30-33-
    35-36-34-30/h7-8,10-13,15
    -18,28-29,37H,1-6,9,14,19
    -23H2,(H,33,34,35,36)/t28
    -,29+,32-/m0/s1;
    KWRMCWKEHBRILN-LBRLCBGXSA-N    		 C=C(c1ccccc1)[C@@]23CC[C@H]([C@@H]2CC(=C
    3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O; O[CH]1C
    C[C]2([CH]1CC(=C2c3ccccc3)CCCCCCCCCc4[nH
    ]nnn4)C(=C)c5ccccc5; C=C(c1ccccc1)C23CCC
    (C2CC(=C3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O;
    O[C@@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)C
    CCCCCCCCc4[nH]nnn4)C(=C)c5ccccc5; C=C(c1
    ccccc1)C12CCC(O)C2CC(CCCCCCCCCc2nnn[NH]2
    )=C1c1ccccc1    		 (1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol
    43112 XKF 1 C24 H26 N8 O5 InChI=1S/C24H26N8O5/c1-25
    -23-30-21-17(20-26-8-9-31
    (20)23)29-12-32(21)22-19(
    34)18(33)16(37-22)11-36-2
    4(35)27-7-6-13-10-28-15-5
    -3-2-4-14(13)15/h2-5,8-10
    ,12,16,18-19,22,28,33-34H
    ,6-7,11H2,1H3,(H,25,30)(H
    ,27,35)/t16-,18-,19-,22-/
    m1/s1;
    CBOHRQLNXCBGQM-WGQQHEPDSA-N    		 CNc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(
    =O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O;
    CNc1nc2c(c3n1ccn3)ncn2C4C(C(C(O4)COC(=O
    )NCCc5c[nH]c6c5cccc6)O)O; CNc1nc2c(c3n1c
    cn3)ncn2[C@H]4[C@@H]([C@@H]([C@H](O4)COC
    (=O)NCCc5c[nH]c6c5cccc6)O)O; CNc1nc2n(cn
    c2c3nccn13)[CH]4O[CH](COC(=O)NCCc5c[nH]c
    6ccccc56)[CH](O)[CH]4O    		 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl N2-methyl-2-aminoethenoadenosine;
    [(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
    43113 XKG
    CHEMBL285913
    ZINC000100001979    		 4 C24 H27 N3 O3 InChI=1S/C24H27N3O3/c1-14
    -9-15(2)23(16(3)10-14)25-
    22-13-19-18-12-21(30-6)20
    (29-5)11-17(18)7-8-27(19)
    24(28)26(22)4/h9-13H,7-8H
    2,1-6H3/b25-22+;
    MCMSJVMUSBZUCN-YYDJUVGSSA-N    		 Cc1cc(c(c(c1)C)\N=C4/C=C3c2c(cc(c(c2)OC)
    OC)CCN3C(=O)N4C)C; COc1cc2CCN3C(=O)N(C)C
    (C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C; Cc1cc(c(
    c(c1)C)/N=C/2\C=C3c4cc(c(cc4CCN3C(=O)N2C
    )OC)OC)C; Cc1cc(c(c(c1)C)N=C2C=C3c4cc(c(
    cc4CCN3C(=O)N2C)OC)OC)C    		 (2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one;
    Trequinsin
    43114 XKH 1 C6 H10 O4 InChI=1S/C6H10O4/c1-3(5(7
    )8)4(2)6(9)10/h3-4H,1-2H3
    ,(H,7,8)(H,9,10)/t3-,4+;
    KLZYRCVPDWTZLH-ZXZARUISSA-N    		 C[C@H]([C@H](C)C(O)=O)C(O)=O; C[CH]([CH]
    (C)C(O)=O)C(O)=O; C[C@H]([C@H](C)C(=O)O)
    C(=O)O; CC(C(C)C(=O)O)C(=O)O; OC(=O)C(C)
    C(C)C(=O)O    		 (2R,3S)-2,3-dimethylbutanedioic acid
    43115 XKI 1 C23 H23 F3 N4 O4 InChI=1S/C23H23F3N4O4/c24
    -23(25,26)16-8-3-2-7-15(1
    6)19-20(21(27)30-22(28)29
    -19)34-13-5-12-33-17-9-4-
    1-6-14(17)10-11-18(31)32/
    h1-4,6-9H,5,10-13H2,(H,31
    ,32)(H4,27,28,29,30);
    OUIRZIUAXRLDKD-UHFFFAOYSA-N    		 Nc1nc(c2ccccc2C(F)(F)F)c(OCCCOc2ccccc2CC
    C(=O)O)c(N)n1; c1ccc(c(c1)CCC(=O)O)OCCCO
    c2c(nc(nc2N)N)c3ccccc3C(F)(F)F; Nc1nc(N)
    c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3C(F
    )(F)F    		 3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
    43116 XKJ
    CHEMBL4068837
    ZINC000095713698    		 3 C18 H36 O6 InChI=1S/C18H36O6/c1-2-3-
    4-5-6-7-8-9-10-11-12-23-1
    8-17(22)16(21)15(20)14(13
    -19)24-18/h14-22H,2-13H2,
    1H3/t14-,15-,16+,17-,18-/
    m1/s1;
    PYIDGJJWBIBVIA-UYTYNIKBSA-N    		 CCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O
    )[CH]1O; C(O)C1C(C(O)C(C(O1)OCCCCCCCCCCC
    C)O)O; CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([
    C@@H]([C@H](O1)CO)O)O)O; CCCCCCCCCCCCOC1
    C(C(C(C(O1)CO)O)O)O; CCCCCCCCCCCCO[C@@H]
    1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O    		 dodecyl beta-D-glucopyranoside
    43117 XKK 2 C23 H24 N8 O7 S InChI=1S/C23H24N8O7S/c24-
    23-28-21-17(20-25-7-8-30(
    20)23)27-11-31(21)22-19(3
    4)18(33)15(38-22)10-37-39
    (35,36)29-16(32)6-5-12-9-
    26-14-4-2-1-3-13(12)14/h1
    -4,7-9,11,15,18-19,22,26,
    33-34H,5-6,10H2,(H2,24,28
    )(H,29,32)/t15-,18-,19-,2
    2-/m1/s1;
    UXQPTDCOLAEKOF-CIVUBGFFSA-N    		 Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](CO[S]
    (=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C@@H](
    O)[C@H]4O; c1ccc2c(c1)c(c[nH]2)CCC(=O)NS
    (=O)(=O)OCC3C(C(C(O3)n4cnc5c4nc(n6c5ncc6
    )N)O)O; Nc1nc2n(cnc2c3nccn13)[CH]4O[CH](
    CO[S](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C
    H](O)[CH]4O; c1ccc2c(c1)c(c[nH]2)CCC(=O)
    NS(=O)(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3
    )n4cnc5c4nc(n6c5ncc6)N)O)O    		 5'-O-[N-(3-Indolepropionic acid)sulfamoyl] 2-aminoethenoadenosine;
    [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate
    43118 XKL
    CHEMBL2443029
    ZINC000095921246    		 1 C18 H15 N3 O7 InChI=1S/C18H15N3O7/c1-2-
    19-18(24)13-9-16(28-20-13
    )17-14(23)7-11(22)8-15(17
    )27-12-5-3-10(4-6-12)21(2
    5)26/h3-9,22-23H,2H2,1H3,
    (H,19,24);
    DAESMMVDEWYEKZ-UHFFFAOYSA-N    		 CCNC(=O)c1cc(on1)c2c(O)cc(O)cc2Oc3ccc(cc
    3)[N+]([O-])=O; O=C(c3noc(c2c(Oc1ccc([N+
    ]([O-])=O)cc1)cc(O)cc2O)c3)NCC; CCNC(=O)
    c1cc(on1)c2c(cc(cc2Oc3ccc(cc3)[N+](=O)[O
    -])O)O    		 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
    43119 XKM 18 C30 H32 F2 N6 O3 S InChI=1S/C30H32F2N6O3S/c1
    -37-14-11-21(12-15-37)34-
    30(39)40-16-6-10-25-26(31
    )17-23(18-27(25)32)41-20-
    28-35-36-29(42-24-8-3-2-4
    -9-24)38(28)22-7-5-13-33-
    19-22/h3,5,7-8,13,17-19,2
    1,24H,2,4,9,11-12,14-16,2
    0H2,1H3,(H,34,39)/t24-/m0
    /s1;
    JLJRMQXDMKAJCA-DEOSSOPVSA-N    		 CN1CCC(CC1)NC(=O)OCC#Cc2c(F)cc(OCc3nnc(S
    [CH]4CCCC=C4)n3c5cccnc5)cc2F; CN1CCC(NC(
    =O)OCC#Cc2c(F)cc(OCc3nnc(SC4C=CCCC4)n3c3
    cccnc3)cc2F)CC1; CN1CCC(CC1)NC(=O)OCC#Cc
    2c(cc(cc2F)OCc3nnc(n3c4cccnc4)SC5CCCC=C5
    )F; CN1CCC(CC1)NC(=O)OCC#Cc2c(F)cc(OCc3n
    nc(S[C@@H]4CCCC=C4)n3c5cccnc5)cc2F    		 3-(4-{[(4P)-5-{[(1R)-cyclohex-2-en-1-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,6-difluorophenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate
    43120 XKN 4 C30 H29 F N4 O4 S InChI=1S/C30H29FN4O4S/c1-
    4-22-13-23(15-26(14-22)40
    (31,37)38)18-33-11-12-35(
    21(2)17-33)30(36)24-9-10-
    28-27(16-24)32-20-34(28)1
    9-25-7-5-6-8-29(25)39-3/h
    1,5-10,13-16,20-21H,11-12
    ,17-19H2,2-3H3/t21-/m1/s1;
    ADWDKRWBNOJKEH-OAQYLSRUSA-N    		 COc1ccccc1Cn2cnc3cc(ccc23)C(=O)N4CCN(C[C
    H]4C)Cc5cc(cc(c5)[S](F)(=O)=O)C#C; C[C@@
    H]1CN(CCN1C(=O)c2ccc3c(c2)ncn3Cc4ccccc4O
    C)Cc5cc(cc(c5)S(=O)(=O)F)C#C; COc1ccccc1
    Cn2cnc3cc(ccc23)C(=O)N4CCN(C[C@H]4C)Cc5c
    c(cc(c5)[S](F)(=O)=O)C#C; COc1ccccc1Cn1c
    nc2cc(ccc12)C(=O)N1CCN(Cc2cc(cc(C#C)c2)S
    (F)(=O)=O)CC1C; CC1CN(CCN1C(=O)c2ccc3c(c
    2)ncn3Cc4ccccc4OC)Cc5cc(cc(c5)S(=O)(=O)F
    )C#C    		 3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride
    43121 XKO 1 C24 H26 N8 O7 S InChI=1S/C24H26N8O7S/c1-2
    5-24-29-22-18(21-26-8-9-3
    1(21)24)28-12-32(22)23-20
    (35)19(34)16(39-23)11-38-
    40(36,37)30-17(33)7-6-13-
    10-27-15-5-3-2-4-14(13)15
    /h2-5,8-10,12,16,19-20,23
    ,27,34-35H,6-7,11H2,1H3,(
    H,25,29)(H,30,33)/t16-,19
    -,20-,23-/m1/s1;
    MCGJNWYQNXMIEN-UGTJMOTHSA-N    		 CNc1nc2c(c3n1ccn3)ncn2C4C(C(C(O4)COS(=O)
    (=O)NC(=O)CCc5c[nH]c6c5cccc6)O)O; CNc1nc
    2n(cnc2c3nccn13)[CH]4O[CH](CO[S](=O)(=O)
    NC(=O)CCc5c[nH]c6ccccc56)[CH](O)[CH]4O;
    CNc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](CO[S
    ](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C@@H]
    (O)[C@H]4O; CNc1nc2c(c3n1ccn3)ncn2[C@H]4
    [C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)
    CCc5c[nH]c6c5cccc6)O)O    		 5'-O-[N-(3-Indolepropionic acid)sulfamoyl] N2-methyl-2-aminoethenoadenosine;
    [(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate
    43122 XKP 6 C23 H46 N O8 P InChI=1S/C23H46NO8P/c1-3-
    5-7-9-10-12-14-16-23(26)3
    2-21(20-31-33(27,28)30-18
    -17-24)19-29-22(25)15-13-
    11-8-6-4-2/h21H,3-20,24H2
    ,1-2H3,(H,27,28)/t21-/m1/
    s1;
    VYUSSAVVRCGYLY-OAQYLSRUSA-N    		 C(CCCCCCCCC)(=O)OC(COC(=O)CCCCCCC)COP(O)
    (=O)OCCN; CCCCCCCCCC(=O)OC(COC(=O)CCCCCC
    C)COP(=O)(O)OCCN; CCCCCCCCCC(=O)O[CH](CO
    C(=O)CCCCCCC)CO[P](O)(=O)OCCN; CCCCCCCCC
    C(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCC
    N; CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)C
    O[P](O)(=O)OCCN    		 (11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate
    43123 XKQ 1 C24 H40 F2 N4 O6 InChI=1S/C24H40F2N4O6/c1-
    23(2,3)18(29-22(35)36-6)2
    1(34)30-12-13-8-7-9-14(13
    )16(30)19(32)28-15(10-11-
    24(4,25)26)17(31)20(33)27
    -5/h13-18,31H,7-12H2,1-6H
    3,(H,27,33)(H,28,32)(H,29
    ,35)/t13-,14-,15-,16-,17+
    ,18+/m0/s1;
    WQJQYHZGBBCHOT-UXJCHEOYSA-N    		 CNC(=O)C(O)C(CCC(C)(F)F)NC(=O)C1C2CCCC2C
    N1C(=O)C(NC(=O)OC)C(C)(C)C; CNC(=O)[CH](
    O)[CH](CCC(C)(F)F)NC(=O)[CH]1[CH]2CCC[CH
    ]2CN1C(=O)[CH](NC(=O)OC)C(C)(C)C; CC(C)(
    C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1
    C(=O)N[C@@H](CCC(C)(F)F)[C@H](C(=O)NC)O)
    NC(=O)OC; CC(C)(C)C(C(=O)N1CC2CCCC2C1C(=
    O)NC(CCC(C)(F)F)C(C(=O)NC)O)NC(=O)OC; CN
    C(=O)[C@H](O)[C@H](CCC(C)(F)F)NC(=O)[C@@
    H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)O
    C)C(C)(C)C    		 methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
    43124 XKR
    CHEMBL4788936    		 2 C18 H17 Cl F2 N4 O3 S InChI=1S/C18H17ClF2N4O3S/
    c19-16-9(20)3-8(4-10(16)2
    1)11-1-2-12(23-11)17(28)2
    4-13(5-22)18-25-14(6-26)1
    5(7-27)29-18/h1-4,13,23,2
    6-27H,5-7,22H2,(H,24,28)/
    t13-/m0/s1;
    WFPSRMKUJDKZKQ-ZDUSSCGKSA-N    		 NC[CH](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F
    )c2)c3sc(CO)c(CO)n3; NC[C@H](NC(=O)c1[nH
    ]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n
    3; O=C(NC(CN)c1nc(CO)c(CO)s1)c1ccc([NH]1
    )c1cc(F)c(Cl)c(F)c1; c1cc([nH]c1c2cc(c(c
    (c2)F)Cl)F)C(=O)N[C@@H](CN)c3nc(c(s3)CO)
    CO; c1cc([nH]c1c2cc(c(c(c2)F)Cl)F)C(=O)N
    C(CN)c3nc(c(s3)CO)CO    		 N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide;
    NBD-14208
    43125 XKS
    ZINC000004682874    		 2 C3 H7 N O InChI=1S/C3H7NO/c5-3-1-4-
    2-3/h3-5H,1-2H2;
    GMWFCJXSQQHBPI-UHFFFAOYSA-N    		 OC1CNC1; C1C(CN1)O azetidin-3-ol
    43126 XKT 1 C24 H20 Cl2 F N O InChI=1S/C24H20Cl2FNO/c25
    -22-9-6-17(13-23(22)26)14
    -24(29)28-11-10-18-2-1-3-
    19(21(18)15-28)12-16-4-7-
    20(27)8-5-16/h1-9,13H,10-
    12,14-15H2;
    QRXFORJVUBYXCE-UHFFFAOYSA-N    		 Fc1ccc(Cc2cccc3CCN(Cc23)C(=O)Cc4ccc(Cl)c
    (Cl)c4)cc1; c1cc2c(c(c1)Cc3ccc(cc3)F)CN(
    CC2)C(=O)Cc4ccc(c(c4)Cl)Cl; Clc1ccc(cc1C
    l)CC(=O)N1Cc2c(cccc2Cc2ccc(F)cc2)CC1    		 2-(3,4-dichlorophenyl)-1-{8-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}ethan-1-one
    43127 XKU 1 C20 H27 F3 N6 O3 S InChI=1S/C20H27F3N6O3S/c1
    -19(2,30)12-28-11-13(9-25
    -28)17-16(20(21,22)23)10-
    24-18(27-17)26-14-5-7-29(
    8-6-14)33(31,32)15-3-4-15
    /h9-11,14-15,30H,3-8,12H2
    ,1-2H3,(H,24,26,27);
    HTBKVAJZYRVZSW-UHFFFAOYSA-N    		 CC(C)(Cn1cc(cn1)c2c(cnc(n2)NC3CCN(CC3)S(
    =O)(=O)C4CC4)C(F)(F)F)O; CC(C)(O)Cn1cc(c
    n1)c2nc(NC3CCN(CC3)[S](=O)(=O)C4CC4)ncc2
    C(F)(F)F; O=S(=O)(C1CC1)N1CCC(Nc2nc(c3cn
    (CC(C)(C)O)nc3)c(cn2)C(F)(F)F)CC1    		 1-{(4M)-4-[2-{[1-(cyclopropanesulfonyl)piperidin-4-yl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-2-methylpropan-2-ol
    43128 XKV 1 C4 H10 N2 O InChI=1S/C4H10N2O/c1-2-3(
    5)4(6)7/h3H,2,5H2,1H3,(H2
    ,6,7);
    HNNJFUDLLWOVKZ-UHFFFAOYSA-N    		 CCC(C(=O)N)N; CCC(N)C(N)=O; CC[C@H](N)C(
    N)=O; CC[C@@H](C(=O)N)N; CC[CH](N)C(N)=O    		 (2R)-2-aminobutanamide
    43129 XKW
    CHEMBL4570868    		 1 C17 H16 F3 N5 O2 S InChI=1S/C17H16F3N5O2S/c1
    8-17(19,20)9-1-2-11(22-6-
    9)12-3-4-13(24-12)15(27)2
    5-14(5-21)16-23-7-10(8-26
    )28-16/h1-4,6-7,14,24,26H
    ,5,8,21H2,(H,25,27)/t14-/
    m0/s1;
    HSHRFJIDBGHTKO-AWEZNQCLSA-N    		 c1cc(ncc1C(F)(F)F)c2ccc([nH]2)C(=O)NC(CN
    )c3ncc(s3)CO; NC[CH](NC(=O)c1[nH]c(cc1)c
    2ccc(cn2)C(F)(F)F)c3sc(CO)cn3; c1cc(ncc1
    C(F)(F)F)c2ccc([nH]2)C(=O)N[C@@H](CN)c3n
    cc(s3)CO; O=C(NC(CN)c1ncc(CO)s1)c1ccc([N
    H]1)c1ccc(cn1)C(F)(F)F; NC[C@H](NC(=O)c1
    [nH]c(cc1)c2ccc(cn2)C(F)(F)F)c3sc(CO)cn3    		 (5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide
    43130 XKX 1 C26 H30 Cl N3 O3 InChI=1S/C26H30ClN3O3/c1-
    17-13-20-21(15-30(16-25(3
    1)28(2)3)23(20)14-22(17)2
    7)26(32)29-11-9-18(10-12-
    29)19-7-5-6-8-24(19)33-4/
    h5-8,13-15,18H,9-12,16H2,
    1-4H3;
    NLTMTVSREBUMDM-UHFFFAOYSA-N    		 Cc1cc2c(cc1Cl)n(cc2C(=O)N3CCC(CC3)c4cccc
    c4OC)CC(=O)N(C)C; COc1ccccc1C2CCN(CC2)C(
    =O)c3cn(CC(=O)N(C)C)c4cc(Cl)c(C)cc34; O=
    C(c1cn(CC(=O)N(C)C)c2cc(Cl)c(C)cc21)N1CC
    C(CC1)c1ccccc1OC    		 2-{6-chloro-3-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-5-methyl-1H-indol-1-yl}-N,N-dimethylacetamide
    43131 XKY 1 C4 H7 N3 InChI=1S/C4H7N3/c5-1-4-2-
    6-3-7-4/h4,6-7H,2-3H2;
    FEQLHIQTBHWUKN-UHFFFAOYSA-N    		 C1[C@H](NCN1)C#N; C1C(NCN1)C#N; N#C[C@@H
    ]1CNCN1; N#CC1NCNC1; N#C[CH]1CNCN1    		 (4S)-imidazolidine-4-carbonitrile
    43132 XL0 50 C40 H75 O10 P InChI=1S/C40H75O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-40(44)50
    -38(36-49-51(45,46)48-34-
    37(42)33-41)35-47-39(43)3
    1-29-27-25-23-21-19-16-14
    -12-10-8-6-4-2/h14,16-18,
    37-38,41-42H,3-13,15,19-3
    6H2,1-2H3,(H,45,46)/b16-1
    4-,18-17-/t37-,38-/m1/s1;
    VCYYBLIRAQBPTM-CTDKCSBDSA-N    		 O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC
    /C=C\CCCCCC)CCCCCCC/C=C\CCCCCCCC; CCCCCC
    CCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=C
    CCCCCC)CO[P](O)(=O)OC[CH](O)CO; CCCCCCCC
    \C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C
    =C/CCCCCC)CO[P](O)(=O)OC[C@H](O)CO; CCCC
    CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC
    CC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](CO)O; C
    CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC
    =CCCCCCC)COP(=O)(O)OCC(CO)O    		 (7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate
    43133 XL1 0 C2 H6 S InChI=1/C2H6S/c1-2-3/h3H,
    2H2,1H3;
    DNJIEGIFACGWOD-UHFFFAOYAW    		 SCC; CCS ETHANETHIOL
    43134 XL2
    ZINC000230570438    		 2 C18 H19 F N4 O S InChI=1S/C18H19FN4OS/c1-1
    0(23(2)3)11-4-6-13(7-5-11
    )21-18-22-16-14(17(20)24)
    8-12(19)9-15(16)25-18/h4-
    10H,1-3H3,(H2,20,24)(H,21
    ,22)/t10-/m1/s1;
    ZZNKSJOSXHEVOQ-SNVBAGLBSA-N    		 O=C(c1cc(F)cc2sc(nc12)Nc3ccc(cc3)C(N(C)C
    )C)N; C[C@@H](N(C)C)c1ccc(Nc2sc3cc(F)cc(
    C(N)=O)c3n2)cc1; CC(c1ccc(cc1)Nc2nc3c(cc
    (cc3s2)F)C(=O)N)N(C)C; C[CH](N(C)C)c1ccc
    (Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1; C[C@H](c
    1ccc(cc1)Nc2nc3c(cc(cc3s2)F)C(=O)N)N(C)C    		 2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide
    43135 XL3
    CHEMBL1236818
    ZINC000000897490    		 2 C3 H8 S InChI=1S/C3H8S/c1-2-3-4/h
    4H,2-3H2,1H3;
    SUVIGLJNEAMWEG-UHFFFAOYSA-N    		 CCCS; SCCC propane-1-thiol
    43136 XL4
    ZINC000027558640    		 2 C11 H14 N2 InChI=1S/C11H14N2/c1-8(6-
    12)10-7-13-11-5-3-2-4-9(1
    0)11/h2-5,7-8,13H,6,12H2,
    1H3/t8-/m0/s1;
    UNUICNBHOJTXMS-QMMMGPOBSA-N    		 C[C@@H](CN)c1c[nH]c2c1cccc2; C[CH](CN)c1
    c[nH]c2ccccc12; CC(CN)c1cnc2ccccc12; C[C
    @@H](CN)c1c[nH]c2ccccc12; CC(CN)c1c[nH]c
    2c1cccc2    		 (2R)-2-(1H-indol-3-yl)propan-1-amine
    43137 XL5 1 C22 H21 Cl2 F N4 O4 InChI=1S/C22H21Cl2FN4O4/c
    1-4-18(30)28-15-7-5-6-14(
    25)21(15)29-22-26-9-12(10
    -27-22)33-11-13-19(23)16(
    31-2)8-17(32-3)20(13)24/h
    5-10H,4,11H2,1-3H3,(H,28,
    30)(H,26,27,29);
    QQZLOGCMIZJHHI-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c
    3Cl)OC)OC)Cl)F; c1(c(c(c(Cl)c(OC)c1)COc3
    cnc(Nc2c(cccc2NC(CC)=O)F)nc3)Cl)OC; CCC(
    =O)Nc1cccc(F)c1Nc2ncc(OCc3c(Cl)c(OC)cc(O
    C)c3Cl)cn2    		 N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-fluorophenyl]propanamide
    43138 XL6 5 C23 H24 Cl2 N4 O4 InChI=1S/C23H24Cl2N4O4/c1
    -5-19(30)28-16-8-6-7-13(2
    )22(16)29-23-26-10-14(11-
    27-23)33-12-15-20(24)17(3
    1-3)9-18(32-4)21(15)25/h6
    -11H,5,12H2,1-4H3,(H,28,3
    0)(H,26,27,29);
    HPDWTQKRQUCMTC-UHFFFAOYSA-N    		 c1(OC)c(Cl)c(c(c(c1)OC)Cl)COc2cnc(nc2)Nc
    3c(NC(CC)=O)cccc3C; CCC(=O)Nc1cccc(C)c1N
    c2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2; CCC(
    =O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)
    OC)OC)Cl)C    		 N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide
    43139 XL7 1 C22 H20 Cl3 F N4 O4 InChI=1S/C22H20Cl3FN4O4/c
    1-4-18(31)29-15-6-11(26)5
    -14(23)21(15)30-22-27-8-1
    2(9-28-22)34-10-13-19(24)
    16(32-2)7-17(33-3)20(13)2
    5/h5-9H,4,10H2,1-3H3,(H,2
    9,31)(H,27,28,30);
    MGRZNNQBILIXES-UHFFFAOYSA-N    		 c1(cc(c(c(c1Cl)COc2cnc(nc2)Nc3c(NC(CC)=O
    )cc(cc3Cl)F)Cl)OC)OC; CCC(=O)Nc1cc(F)cc(
    Cl)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
    ; CCC(=O)Nc1cc(cc(c1Nc2ncc(cn2)OCc3c(c(c
    c(c3Cl)OC)OC)Cl)Cl)F    		 N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide
    43140 XL8 1 C22 H20 Cl4 N4 O4 InChI=1S/C22H20Cl4N4O4/c1
    -4-18(31)29-15-6-11(23)5-
    14(24)21(15)30-22-27-8-12
    (9-28-22)34-10-13-19(25)1
    6(32-2)7-17(33-3)20(13)26
    /h5-9H,4,10H2,1-3H3,(H,29
    ,31)(H,27,28,30);
    PKLZCNWCSPPNIU-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(Cl)cc(Cl)c1Nc2ncc(OCc3c(Cl)
    c(OC)cc(OC)c3Cl)cn2; CCC(=O)Nc1cc(cc(c1N
    c2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)Cl)Cl
    ; c1(c(Cl)c(c(c(c1)OC)Cl)COc3cnc(Nc2c(cc
    (cc2NC(CC)=O)Cl)Cl)nc3)OC    		 N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide
    43141 XL9 1 C24 H26 Cl2 N4 O4 InChI=1S/C24H26Cl2N4O4/c1
    -4-20(31)28-16-7-8-34-12-
    17(16)30-24-27-11-14-9-13
    (5-6-15(14)29-24)21-22(25
    )18(32-2)10-19(33-3)23(21
    )26/h5-6,9-11,16-17H,4,7-
    8,12H2,1-3H3,(H,28,31)(H,
    27,29,30)/t16-,17+/m0/s1;
    YLMQSRWGLUFWCN-DLBZAZTESA-N    		 CCC(=O)N[CH]1CCOC[CH]1Nc2ncc3cc(ccc3n2)c
    4c(Cl)c(OC)cc(OC)c4Cl; CCC(=O)NC1CCOCC1N
    c2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl;
    CCC(=O)N[C@H]1CCOC[C@H]1Nc2ncc3cc(ccc3n2
    )c4c(Cl)c(OC)cc(OC)c4Cl; CCC(=O)N[C@H]1C
    COC[C@H]1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)
    OC)OC)Cl; c4(c(Cl)c(c1ccc3c(c1)cnc(NC2CO
    CCC2NC(CC)=O)n3)c(c(c4)OC)Cl)OC    		 N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide
    43142 XLB
    CHEMBL4090439    		 2 C15 H12 B Cl O4 InChI=1S/C15H12BClO4/c17-
    14-9-13(16(20)21)7-6-11(1
    4)5-4-10-2-1-3-12(8-10)15
    (18)19/h1-9,20-21H,(H,18,
    19)/b5-4+;
    ZEPBMSWEDHLTGZ-SNAWJCMRSA-N    		 OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c1
    ; c2c(cc(\C=C\c1c(cc(B(O)O)cc1)Cl)cc2)C(
    O)=O; OB(O)c1ccc(C=Cc2cccc(c2)C(O)=O)c(C
    l)c1; B(c1ccc(c(c1)Cl)C=Cc2cccc(c2)C(=O)
    O)(O)O; B(c1ccc(c(c1)Cl)/C=C/c2cccc(c2)C
    (=O)O)(O)O    		 3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid
    43143 XLC
    CHEMBL227121
    ZINC000021289563    		 1 C24 H23 Cl3 N4 O2 S InChI=1S/C24H23Cl3N4O2S/c
    1-30-8-10-31(11-9-30)13-1
    5-14-34-22(21(15)27)24(33
    )29-20-7-4-17(26)12-19(20
    )23(32)28-18-5-2-16(25)3-
    6-18/h2-7,12,14H,8-11,13H
    2,1H3,(H,28,32)(H,29,33);
    FIZKTFMGWNHPMZ-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2csc(c2Cl)C(=O)Nc3ccc(cc3C(
    =O)Nc4ccc(cc4)Cl)Cl; CN1CCN(CC1)Cc2csc(C
    (=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cc4)c2Cl
    ; Clc1ccc(cc1)NC(=O)c2cc(Cl)ccc2NC(=O)c3
    scc(c3Cl)CN4CCN(C)CC4    		 3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENECARBOXAMIDE
    43144 XLD
    CHEMBL173994
    ZINC000001493808    		 1 C23 H20 Cl3 N5 O4 S InChI=1S/C23H20Cl3N5O4S/c
    1-31(23-27-5-6-35-23)10-1
    2-11-36-20(18(12)26)22(33
    )30-19-15(7-14(25)8-16(19
    )34-2)21(32)29-17-4-3-13(
    24)9-28-17/h3-4,7-9,11H,5
    -6,10H2,1-2H3,(H,30,33)(H
    ,28,29,32);
    FBXIHZSULWMHJY-UHFFFAOYSA-N    		 CN(Cc1csc(c1Cl)C(=O)Nc2c(cc(cc2OC)Cl)C(=
    O)Nc3ccc(cn3)Cl)C4=NCCO4; COc1cc(Cl)cc(C
    (=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(CN(C)C4=
    NCCO4)c3Cl; Clc1c(scc1CN(C2=NCCO2)C)C(=O
    )Nc4c(C(=O)Nc3ncc(Cl)cc3)cc(Cl)cc4OC    		 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CARBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)METHYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE
    43145 XLE 1 C25 H29 F3 N6 O3 S InChI=1S/C25H29F3N6O3S/c1
    -17-30-32-34(31-17)16-21-
    15-22(25(26,27)28)6-4-20(
    21)5-9-24(35)33-12-10-19(
    11-13-33)14-18-2-7-23(8-3
    -18)38(29,36)37/h2-4,6-8,
    15,19H,5,9-14,16H2,1H3,(H
    2,29,36,37);
    DJLBRAJSLFBSJD-UHFFFAOYSA-N    		 Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)Cc4ccc
    (cc4)[S](N)(=O)=O)C(F)(F)F)n1; Cc1nnn(n1
    )Cc2cc(ccc2CCC(=O)N3CCC(CC3)Cc4ccc(cc4)S
    (=O)(=O)N)C(F)(F)F; NS(=O)(=O)c1ccc(cc1)
    CC1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C
    (F)(F)F    		 4-{[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]methyl}benzene-1-sulfonamide
    43146 XLF
    ZINC000001532611    		 2 C5 H10 O5 InChI=1S/C5H10O5/c6-2-5(9
    )4(8)3(7)1-10-5/h3-4,6-9H
    ,1-2H2/t3-,4+,5-/m1/s1;
    LQXVFWRQNMEDEE-MROZADKFSA-N    		 C1[C@H]([C@@H]([C@](O1)(CO)O)O)O; OC[C@@
    ]1(O)OC[C@@H](O)[C@@H]1O; OCC1(O)OCC(O)C
    1O; C1C(C(C(O1)(CO)O)O)O; OC[C]1(O)OC[CH
    ](O)[CH]1O    		 beta-D-xylulofuranose;
    beta-D-xylulose;
    D-xylulose;
    xylulose
    43147 XLI
    CHEMBL1097361
    ZINC000044460279    		 3 C27 H52 N4 O5 S InChI=1S/C27H52N4O5S/c1-9
    -10-12-28-25(34)19(6)16-2
    4(33)22(14-17(2)3)31-26(3
    5)21(11-13-37-8)30-27(36)
    23(15-18(4)5)29-20(7)32/h
    17-19,21-24,33H,9-16H2,1-
    8H3,(H,28,34)(H,29,32)(H,
    30,36)(H,31,35)/t19-,21+,
    22+,23+,24+/m1/s1;
    PEWRQHFGBBTOMS-FFYZIMEISA-N    		 CCCCNC(=O)C(C)CC(C(CC(C)C)NC(=O)C(CCSC)N
    C(=O)C(CC(C)C)NC(=O)C)O; O=C(NC(C(=O)NC(
    CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)C(NC(=O)
    C)CC(C)C; CCCCNC(=O)[C@H](C)C[C@@H]([C@H
    ](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC
    (C)C)NC(=O)C)O; CCCCNC(=O)[C@H](C)C[C@H]
    (O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[
    C@H](CC(C)C)NC(C)=O; CCCCNC(=O)[CH](C)C[
    CH](O)[CH](CC(C)C)NC(=O)[CH](CCSC)NC(=O)
    [CH](CC(C)C)NC(C)=O    		 N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide
    43148 XLJ
    ZINC000027558642    		 1 C11 H14 N2 InChI=1S/C11H14N2/c1-8(6-
    12)10-7-13-11-5-3-2-4-9(1
    0)11/h2-5,7-8,13H,6,12H2,
    1H3/t8-/m1/s1;
    UNUICNBHOJTXMS-MRVPVSSYSA-N    		 C[CH](CN)c1c[nH]c2ccccc12; CC(c1cnc2cccc
    c12)CN; C[C@H](CN)c1c[nH]c2c1cccc2; C[C@
    H](CN)c1c[nH]c2ccccc12; CC(CN)c1c[nH]c2c
    1cccc2    		 (2S)-2-(1H-indol-3-yl)propan-1-amine
    43149 XLK 8 C25 H41 F O3 InChI=1S/C25H41FO3/c1-15(
    4-6-18(28)14-26)20-8-9-21
    -19-7-5-16-12-17(27)10-11
    -24(16,2)22(19)13-23(29)2
    5(20,21)3/h15-17,19-23,27
    ,29H,4-14H2,1-3H3/t15-,16
    -,17-,19+,20-,21+,22+,23+
    ,24+,25-/m1/s1;
    OEUSHDZYFDYIIU-INXSVRIUSA-N    		 C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4
    C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C; CC
    (CCC(=O)CF)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4
    )O)C)O)C; C[C@H](CCC(=O)CF)[C@H]1CC[C@H]
    2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H
    ]3C[C@H](O)[C@]12C; C[C@H](CCC(=O)CF)[C@
    H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC
    [C@H]4[C@@]3(CC[C@H](C4)O)C)O)C; FCC(=O)
    CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21
    C    		 (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
    43150 XLL 1 C18 H17 Cl N4 O InChI=1S/C18H17ClN4O/c1-1
    8(2,3)13-8-14(19)11(9-20)
    7-16(13)24-10-15-12-5-4-6
    -21-17(12)23-22-15/h4-8H,
    10H2,1-3H3,(H,21,22,23);
    IGVXALUESOTNEK-UHFFFAOYSA-N    		 CC(C)(C)c1cc(Cl)c(C#N)cc1OCc1n[NH]c2nccc
    c21; CC(C)(C)c1cc(Cl)c(cc1OCc2n[nH]c3ncc
    cc23)C#N; CC(C)(C)c1cc(c(cc1OCc2c3cccnc3
    [nH]n2)C#N)Cl    		 4-tert-butyl-2-chloro-5-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]benzonitrile
    43151 XLN 15 C17 H33 N2 O8 P S InChI=1S/C17H33N2O8PS/c1-
    4-5-6-11-29(25,26)12-7-9-
    18-14(20)8-10-19-16(22)15
    (21)17(2,3)13-27-28(23)24
    /h6,11,15,21,23-24H,4-5,7
    -10,12-13H2,1-3H3,(H,18,2
    0)(H,19,22)/b11-6-/t15-/m
    0/s1;
    FSMMECVJUFTNBW-FTXNUJCXSA-N    		 CCCC=CS(=O)(=O)CCCNC(=O)CCNC(=O)C(C(C)(C
    )COP(O)O)O; CCC/C=C\S(=O)(=O)CCCNC(=O)CC
    NC(=O)[C@@H](C(C)(C)COP(O)O)O; CCCC=C[S]
    (=O)(=O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C
    OP(O)O; CCC[C@H]=[C@H]S(CCCNC(CCNC(C(C(C
    OP(O)O)(C)C)O)=O)=O)(=O)=O; CCC\C=C/[S](
    =O)(=O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
    OP(O)O    		 N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide
    43152 XLO
    CHEMBL4069407    		 2 C15 H11 Cl O3 InChI=1S/C15H11ClO3/c16-1
    4-9-13(17)7-6-11(14)5-4-1
    0-2-1-3-12(8-10)15(18)19/
    h1-9,17H,(H,18,19)/b5-4+;
    FFFUYAAIQHIBGO-SNAWJCMRSA-N    		 c1cc(cc(c1)C(=O)O)/C=C/c2ccc(cc2Cl)O; Oc
    1ccc(C=Cc2cccc(c2)C(O)=O)c(Cl)c1; c2ccc(
    \C=C\c1c(cc(cc1)O)Cl)cc2C(O)=O; c1cc(cc(
    c1)C(=O)O)C=Cc2ccc(cc2Cl)O; Oc1ccc(/C=C/
    c2cccc(c2)C(O)=O)c(Cl)c1    		 3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid
    43153 XLP
    CHEMBL1579917
    ZINC000000158619    		 2 C8 H5 N O2 S InChI=1S/C8H5NO2S/c10-8(1
    1)5-1-2-6-7(3-5)12-4-9-6/
    h1-4H,(H,10,11);
    DMPZJACLHDWUFS-UHFFFAOYSA-N    		 OC(=O)c1ccc2ncsc2c1; n1csc2cc(C(O)=O)ccc
    12; c1cc2c(cc1C(=O)O)scn2    		 1,3-benzothiazole-6-carboxylic acid
    43154 XLQ 4 C15 H16 F6 N4 O InChI=1S/C15H16F6N4O/c16-
    14(17,18)8-3-1-2-7(4-8)5-
    25-6-9-10(12(25)26)11(15(
    19,20)21)24-13(22)23-9/h7
    -8H,1-6H2,(H2,22,23,24);
    MHHCFMCEGSPNMQ-UHFFFAOYSA-N    		 C1CC(CC(C1)C(F)(F)F)CN2Cc3c(c(nc(n3)N)C(
    F)(F)F)C2=O; C1C[C@H](C[C@H](C1)C(F)(F)F
    )CN2Cc3c(c(nc(n3)N)C(F)(F)F)C2=O; Nc1nc2
    CN(C[CH]3CCC[CH](C3)C(F)(F)F)C(=O)c2c(n1
    )C(F)(F)F; Nc1nc2CN(C[C@@H]3CCC[C@@H](C3
    )C(F)(F)F)C(=O)c2c(n1)C(F)(F)F    		 2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one
    43155 XLR 1 C7 H14 F2 N O8 P InChI=1S/C7H14F2NO8P/c8-7
    (9,19(16,17)18)1-4(12)6(1
    4)5(13)2-10(15)3-11/h3-6,
    12-15H,1-2H2,(H2,16,17,18
    )/t4-,5+,6-/m1/s1;
    JNDAAKGDFVOUBF-NGJCXOISSA-N    		 C(C(C(C(CN(C=O)O)O)O)O)C(F)(F)P(=O)(O)O;
    FC(F)(CC(O)C(O)C(O)CN(O)C=O)P(=O)(O)O;
    O[CH](CN(O)C=O)[CH](O)[CH](O)CC(F)(F)[P]
    (O)(O)=O; O[C@@H](CN(O)C=O)[C@H](O)[C@H]
    (O)CC(F)(F)[P](O)(O)=O; C([C@H]([C@H]([C
    @H](CN(C=O)O)O)O)O)C(F)(F)P(=O)(O)O    		 1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol
    43156 XLS
    CHEMBL1236821
    DB09419
    ZINC000018168715    		 61 C5 H10 O5 InChI=1S/C5H10O5/c6-1-3(8
    )5(10)4(9)2-7/h1,3-5,7-10
    H,2H2/t3-,4+,5+/m0/s1;
    PYMYPHUHKUWMLA-VPENINKCSA-N    		 O=CC(O)C(O)C(O)CO; OC[CH](O)[CH](O)[CH](
    O)C=O; C([C@H]([C@@H]([C@H](C=O)O)O)O)O;
    OC[C@@H](O)[C@H](O)[C@@H](O)C=O; C(C(C(
    C(C=O)O)O)O)O    		 D-xylose;
    D-XYLOSE (LINEAR FORM)
    43157 XLT 1 C29 H38 N4 O6 InChI=1S/C29H38N4O6/c34-2
    7(4-3-24-15-30-29(36)39-2
    4)33-16-21-5-9-32(10-6-22
    (21)17-33)28(35)23-13-25(
    20-1-2-20)31-26(14-23)38-
    18-19-7-11-37-12-8-19/h13
    -15,19-22H,1-12,16-18H2,(
    H,30,36);
    MXHZCHZAGUZBOU-UHFFFAOYSA-N    		 c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CCC5CN
    (CC5CC4)C(=O)CCC6=CNC(=O)O6; O=C1NC=C(CC
    C(=O)N2C[CH]3CCN(CC[CH]3C2)C(=O)c4cc(OCC
    5CCOCC5)nc(c4)C6CC6)O1; O=C1NC=C(CCC(=O)
    N2C[C@H]3CCN(CC[C@H]3C2)C(=O)c4cc(OCC5CC
    OCC5)nc(c4)C6CC6)O1; c1c(cc(nc1C2CC2)OCC
    3CCOCC3)C(=O)N4CC[C@@H]5CN(C[C@@H]5CC4)C
    (=O)CCC6=CNC(=O)O6; O=C1NC=C(O1)CCC(=O)N
    1CC2CCN(CCC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c
    1)C1CC1    		 5-{3-[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl]-3-oxopropyl}-1,3-oxazol-2(3H)-one
    43158 XLV
    CHEMBL4760618
    ZINC000000164496    		 1 C5 H8 N2 O InChI=1S/C5H8N2O/c1-3-4(2
    )7-8-5(3)6/h6H2,1-2H3;
    PYNDWPFZDQONDV-UHFFFAOYSA-N    		 Cc1c(noc1N)C; Cc1noc(N)c1C; n1oc(N)c(C)c
    1C    		 3,4-dimethyl-1,2-oxazol-5-amine
    43159 XLW 4 C16 H13 F N4 O InChI=1S/C16H13FN4O/c17-1
    2-4-3-11(15(22)8-12)9-20-
    16-13(2-1-6-19-16)14-5-7-
    18-10-21-14/h1-8,10,22H,9
    H2,(H,19,20);
    GEXFOIODJDMVND-UHFFFAOYSA-N    		 Oc1cc(F)ccc1CNc2ncccc2c3ccncn3; Fc1ccc(C
    Nc2ncccc2c2ccncn2)c(O)c1; c1cc(c(nc1)NCc
    2ccc(cc2O)F)c3ccncn3    		 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
    43160 XLX
    ZINC000098209610    		 2 C11 H18 N2 O6 InChI=1S/C11H18N2O6/c14-8
    (2-1-3-10(16)17)12-6-7-13
    -9(15)4-5-11(18)19/h1-7H2
    ,(H,12,14)(H,13,15)(H,16,
    17)(H,18,19);
    JUHMDCQKNGDTCV-UHFFFAOYSA-N    		 C(CC(=O)NCCNC(=O)CCC(=O)O)CC(=O)O; OC(=O
    )CCCC(=O)NCCNC(=O)CCC(O)=O; O=C(NCCNC(=O
    )CCC(=O)O)CCCC(=O)O    		 4,4'-(ethylenediimino)bis[4-oxobutyrate];
    1,2-bis(maleimido)ethane, hydrolyzed open form
    43161 XLY 1 C10 H12 N2 O InChI=1S/C10H12N2O/c1-7-6
    -11-9-5-3-2-4-8(9)10(13)1
    2-7/h2-5,7,11H,6H2,1H3,(H
    ,12,13);
    XOMCUECONFZUOE-UHFFFAOYSA-N    		 CC1CNc2ccccc2C(=O)N1; N2C(c1ccccc1NCC2C)
    =O; C[CH]1CNc2ccccc2C(=O)N1; C[C@H]1CNc2
    ccccc2C(=O)N1    		 (3R)-3-methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one
    43162 XLZ 1 C24 H26 Cl N5 O4 S InChI=1S/C24H26ClN5O4S/c1
    -14(30-12-17(28-29-30)5-4
    -10-26)18-6-3-7-19-21(23(
    24(31)32)27-22(18)19)15-8
    -9-16(20(25)11-15)13-35(2
    ,33)34/h3,6-9,11-12,14,27
    H,4-5,10,13,26H2,1-2H3,(H
    ,31,32)/t14-/m0/s1;
    KDTZTJQZIZYAAU-AWEZNQCLSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)C
    S(=O)(=O)C)C(=O)O)n4cc(nn4)CCCN; C[C@H](
    n1cc(CCCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4
    ccc(C[S](C)(=O)=O)c(Cl)c4; CC(c1cccc2c1[
    nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)
    n4cc(nn4)CCCN; C[CH](n1cc(CCCN)nn1)c2ccc
    c3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c
    (Cl)c4    		 7-[(1~{S})-1-[4-(3-azanylpropyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43163 XM0
    CHEMBL1188176
    ZINC000001680937    		 3 C9 H11 N InChI=1S/C9H11N/c10-9-5-7
    -3-1-2-4-8(7)6-9/h1-4,9H,
    5-6,10H2;
    LMHHFZAXSANGGM-UHFFFAOYSA-N    		 c1ccc2c(c1)CC(C2)N; NC1Cc2ccccc2C1 INDAN-2-AMINE
    43164 XM1
    CHEMBL1236822
    ZINC000058649914    		 2 C20 H23 Cl N6 O InChI=1S/C20H23ClN6O/c21-
    16-3-1-14(2-4-16)11-15(12
    -22)20(28)27-9-7-26(8-10-
    27)19-17-5-6-23-18(17)24-
    13-25-19/h1-6,13,15H,7-12
    ,22H2,(H,23,24,25)/t15-/m
    0/s1;
    IYQSFRNHWXBIKV-HNNXBMFYSA-N    		 O=C(N3CCN(c1ncnc2c1ccn2)CC3)C(Cc4ccc(Cl)
    cc4)CN; c1cc(ccc1C[C@@H](CN)C(=O)N2CCN(C
    C2)c3c4cc[nH]c4ncn3)Cl; NC[C@H](Cc1ccc(C
    l)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34; c
    1cc(ccc1CC(CN)C(=O)N2CCN(CC2)c3c4cc[nH]c
    4ncn3)Cl; NC[CH](Cc1ccc(Cl)cc1)C(=O)N2CC
    N(CC2)c3ncnc4[nH]ccc34    		 (2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
    43165 XM2 1 C32 H44 N4 O7 InChI=1S/C32H44N4O7/c1-21
    (43-32(2,3)4)27(36-31(41)
    42-20-23-13-9-6-10-14-23)
    30(40)35-26(17-22-11-7-5-
    8-12-22)29(39)34-25(19-37
    )18-24-15-16-33-28(24)38/
    h5-14,21,24-27,37H,15-20H
    2,1-4H3,(H,33,38)(H,34,39
    )(H,35,40)(H,36,41)/t21-,
    24+,25+,26+,27+/m1/s1;
    QJOPPFBQFHKESK-FFXRMZKPSA-N    		 c1ccc(cc1)COC(NC(C(=O)NC(C(NC(CC2C(NCC2)
    =O)CO)=O)Cc3ccccc3)C(C)OC(C)(C)C)=O; C[C
    H](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)
    N[CH](Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC
    3=O; CC(C(C(=O)NC(Cc1ccccc1)C(=O)NC(CC2C
    CNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C; C[
    C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)
    N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccc
    cc3)OC(C)(C)C; C[C@@H](OC(C)(C)C)[C@H](N
    C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C
    (=O)N[C@H](CO)C[C@@H]3CCNC3=O    		 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
    43166 XM4
    ZINC000000128986    		 1 C9 H10 Cl N O InChI=1S/C9H10ClNO/c1-6-5
    -8(10)3-4-9(6)11-7(2)12/h
    3-5H,1-2H3,(H,11,12);
    WMHHXYOPEQARIN-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)C)Cl; CC(=O)Nc1ccc(Cl)cc
    1C; N(c1ccc(cc1C)Cl)C(C)=O    		 N-(4-chloro-2-methylphenyl)acetamide
    43167 XM5
    CHEMBL492762
    DB08744
    ZINC000000900156    		 6 C12 H11 N O4 InChI=1S/C12H11NO4/c1-13-
    10(14)5-9(15-2)7-3-4-8-12
    (11(7)13)17-6-16-8/h3-5H,
    6H2,1-2H3;
    DPXXJCMMMXZVSW-UHFFFAOYSA-N    		 O=C1C=C(OC)c3c(N1C)c2OCOc2cc3; COC1=CC(=
    O)N(C)c2c3OCOc3ccc12; CN1c2c(ccc3c2OCO3)
    C(=CC1=O)OC    		 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
    43168 XM6 3 C17 H14 F N3 O InChI=1S/C17H14FN3O/c18-1
    3-7-6-12(16(22)10-13)11-2
    1-17-14(4-3-9-20-17)15-5-
    1-2-8-19-15/h1-10,22H,11H
    2,(H,20,21);
    FIQJLLWADQSRDK-UHFFFAOYSA-N    		 Oc1cc(F)ccc1CNc2ncccc2c3ccccn3; c1ccnc(c
    1)c2cccnc2NCc3ccc(cc3O)F; Fc1ccc(CNc2ncc
    cc2c2ccccn2)c(O)c1    		 2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol
    43169 XM7 3 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-2
    1-24(19,20)22-2-5-7(17)8(
    18)11(23-5)16-4-15-6-9(12
    )13-3-14-10(6)16/h3-5,7-8
    ,11,17-18H,2H2,1H3,(H,19,
    20)(H2,12,13,14)/t5-,7-,8
    -,11-/m1/s1;
    OYQVPLDFZZKUTQ-IOSLPCCCSA-N    		 CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n
    2cnc3c(N)ncnc23; c1nc3c(c(n1)N)ncn3C2C(C
    (C(O2)COP(OC)(O)=O)O)O; COP(=O)(O)OC[C@@
    H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)
    O)O; COP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc
    3N)O)O; CO[P](O)(=O)OC[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O)n2cnc3c(N)ncnc23    		 5'-O-[(R)-hydroxy(methoxy)phosphoryl]adenosine
    43170 XM8 2 C27 H27 Cl N2 O5 S InChI=1S/C27H27ClN2O5S/c1
    -16(35-14-18-8-6-17(13-29
    )7-9-18)21-4-3-5-22-24(26
    (27(31)32)30-25(21)22)19-
    10-11-20(23(28)12-19)15-3
    6(2,33)34/h3-12,16,30H,13
    -15,29H2,1-2H3,(H,31,32)/
    t16-/m0/s1;
    JCXDRPGSXCBCFR-INIZCTEOSA-N    		 C[C@H](OCc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O
    )=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4; C[C@@
    H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)
    (=O)C)C(=O)O)OCc4ccc(cc4)CN; CC(c1cccc2c
    1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)
    O)OCc4ccc(cc4)CN; C[CH](OCc1ccc(CN)cc1)c
    2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)
    =O)c(Cl)c4    		 7-[(1~{S})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    43171 XMA
    ZINC000006199166    		 1 C27 H29 Cl N4 O5 S InChI=1S/C27H29ClN4O5S/c1
    -36-19-27-18-31(38(34,35)
    24-5-3-20-14-22(28)4-2-21
    (20)15-24)16-25(33)32(27)
    17-26(37-27)8-12-30(13-9-
    26)23-6-10-29-11-7-23/h2-
    7,10-11,14-15H,8-9,12-13,
    16-19H2,1H3/t27-/m0/s1;
    OCCGRNQFQCNISA-MHZLTWQESA-N    		 COC[C]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)
    O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5; COC[C@
    @]12C[N@@](CC(=O)N1CC3(O2)CCN(CC3)c4ccnc
    c4)S(=O)(=O)c5ccc6cc(ccc6c5)Cl; COC[C@@]
    12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S]
    (=O)(=O)c5ccc6cc(Cl)ccc6c5; Clc2ccc1cc(c
    cc1c2)S(=O)(=O)N4CC(=O)N3CC6(OC3(COC)C4)
    CCN(c5ccncc5)CC6; COCC12CN(CC(=O)N1CC3(O
    2)CCN(CC3)c4ccncc4)S(=O)(=O)c5ccc6cc(ccc
    6c5)Cl    		 (-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-(METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE
    43172 XMB
    ZINC000003995145    		 1 C28 H34 Cl N5 O5 S2 InChI=1S/C28H34ClN5O5S2/c
    29-24-3-1-23-18-26(4-2-22
    (23)17-24)41(38,39)32-20-
    27(28(35)34-13-15-40(36,3
    7)16-14-34)31-19-21-7-11-
    33(12-8-21)25-5-9-30-10-6
    -25/h1-6,9-10,17-18,21,27
    ,31-32H,7-8,11-16,19-20H2
    /t27-/m0/s1;
    PCKATVPAEVWNGE-MHZLTWQESA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC[C@@H](C(
    =O)N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5
    ; Clc1ccc2cc(ccc2c1)[S](=O)(=O)NC[CH](NC
    C3CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)C
    C5; O=S5(=O)CCN(C(=O)C(NCC2CCN(c1ccncc1)
    CC2)CNS(=O)(=O)c4cc3ccc(Cl)cc3cc4)CC5; C
    lc1ccc2cc(ccc2c1)[S](=O)(=O)NC[C@H](NCC3
    CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)CC5
    ; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NCC(C(=O)
    N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5    		 4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1-OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PROPYL]-THIOMORPHOLINE-1,1-DIOXIDE
    43173 XMC
    ZINC000029043452    		 1 C30 H34 Cl N5 O5 S InChI=1S/C30H34ClN5O5S/c3
    1-25-3-1-24-18-27(4-2-23(
    24)17-25)42(39,40)35-20-2
    8(30(38)34-13-15-41-16-14
    -34)36(29(37)21-35)19-22-
    7-11-33(12-8-22)26-5-9-32
    -10-6-26/h1-6,9-10,17-18,
    22,28H,7-8,11-16,19-21H2/
    t28-/m1/s1;
    CJERKHNRUGRCIY-MUUNZHRXSA-N    		 Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[C@@H](N
    (CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOC
    C6; Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[CH]
    (N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CC
    OCC6; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3
    C[C@@H](N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(
    =O)N6CCOCC6; O=C(N1CCOCC1)C4N(C(=O)CN(S(
    =O)(=O)c3cc2ccc(Cl)cc2cc3)C4)CC6CCN(c5cc
    ncc5)CC6; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N
    3CC(N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N
    6CCOCC6    		 4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBONYL]MORPHOLINE
    43174 XMD
    ZINC000003981151    		 1 C28 H31 Cl N4 O5 S InChI=1S/C28H31ClN4O5S/c1
    -2-38-28(35)26-18-32(39(3
    6,37)25-6-4-21-15-23(29)5
    -3-22(21)16-25)19-27(34)3
    3(26)17-20-9-13-31(14-10-
    20)24-7-11-30-12-8-24/h3-
    8,11-12,15-16,20,26H,2,9-
    10,13-14,17-19H2,1H3/t26-
    /m1/s1;
    BVVKZWAFUVRXPJ-AREMUKBSSA-N    		 CCOC(=O)C1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3
    )S(=O)(=O)c4ccc5cc(ccc5c4)Cl; CCOC(=O)[C
    H]1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)[S](=O
    )(=O)c4ccc5cc(Cl)ccc5c4; CCOC(=O)[C@H]1C
    [N@](CC(=O)N1CC2CCN(CC2)c3ccncc3)S(=O)(=
    O)c4ccc5cc(ccc5c4)Cl; Clc2ccc1cc(ccc1c2)
    S(=O)(=O)N3CC(C(=O)OCC)N(C(=O)C3)CC5CCN(
    c4ccncc4)CC5; CCOC(=O)[C@H]1CN(CC(=O)N1C
    C2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(C
    l)ccc5c4    		 (2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER
    43175 XME
    ZINC000029037028    		 1 C26 H28 Cl N5 O4 S InChI=1S/C26H28ClN5O4S/c2
    7-22-3-1-21-16-24(4-2-20(
    21)15-22)37(35,36)32-14-1
    3-31(25(33)17-32)19-26(18
    -29-34)7-11-30(12-8-26)23
    -5-9-28-10-6-23/h1-6,9-10
    ,15-16,18,34H,7-8,11-14,1
    7,19H2/b29-18+;
    UELXXBOTHARRQL-RDRPBHBLSA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3CCN(C(
    =O)C3)CC4(CCN(CC4)c5ccncc5)C=NO; Clc2ccc
    1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(\C
    =N\O)CCN(c4ccncc4)CC5; O/N=C/C1(CCN(CC1)
    c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5c
    c(Cl)ccc5c4; ON=CC1(CCN(CC1)c2ccncc2)CN3
    CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4;
    c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(=O
    )C3)CC4(CCN(CC4)c5ccncc5)C=NO    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMINOMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
    43176 XMF
    ZINC000029042560    		 1 C26 H29 Cl N4 O4 S InChI=1S/C26H29ClN4O4S/c2
    7-22-3-1-21-16-24(4-2-20(
    21)15-22)36(34,35)31-14-1
    3-30(25(33)17-31)18-26(19
    -32)7-11-29(12-8-26)23-5-
    9-28-10-6-23/h1-6,9-10,15
    -16,32H,7-8,11-14,17-19H2;
    ZRGAURKJCJQBQS-UHFFFAOYSA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@@]3CCN(C
    (=O)C3)CC4(CCN(CC4)c5ccncc5)CO; Clc2ccc1
    cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(CCN
    (c4ccncc4)CC5)CO; c1cc(cc2c1cc(cc2)Cl)S(
    =O)(=O)N3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc
    5)CO; OCC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O
    )[S](=O)(=O)c4ccc5cc(Cl)ccc5c4    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
    43177 XMG
    ZINC000029049030    		 1 C26 H29 Cl N4 O4 S InChI=1S/C26H29ClN4O4S/c2
    7-22-3-1-21-16-24(4-2-20(
    21)15-22)36(34,35)31-14-1
    3-30(25(18-31)26(32)33)17
    -19-7-11-29(12-8-19)23-5-
    9-28-10-6-23/h1-6,9-10,15
    -16,19,25H,7-8,11-14,17-1
    8H2,(H,32,33)/t25-/m0/s1;
    QLUPDKQDBWRPGQ-VWLOTQADSA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@@]3CC[N@
    ]([C@@H](C3)C(=O)O)CC4CCN(CC4)c5ccncc5;
    c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(C3)
    C(=O)O)CC4CCN(CC4)c5ccncc5; OC(=O)[CH]1C
    N(CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4c
    cc5cc(Cl)ccc5c4; OC(=O)[C@@H]1CN(CCN1CC2
    CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)
    ccc5c4; Clc2ccc1cc(ccc1c2)S(=O)(=O)N5CC(
    C(=O)O)N(CC4CCN(c3ccncc3)CC4)CC5    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID
    43178 XMH
    ZINC000029042863    		 1 C28 H33 Cl N4 O4 S InChI=1S/C28H33ClN4O4S/c1
    -2-37-28(34)27-20-33(38(3
    5,36)26-6-4-22-17-24(29)5
    -3-23(22)18-26)16-15-32(2
    7)19-21-9-13-31(14-10-21)
    25-7-11-30-12-8-25/h3-8,1
    1-12,17-18,21,27H,2,9-10,
    13-16,19-20H2,1H3/t27-/m1
    /s1;
    KTOZABIXRDAUJO-HHHXNRCGSA-N    		 CCOC(=O)[C@H]1C[N@](CC[N@@]1CC2CCN(CC2)c
    3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl; Clc
    2ccc1cc(ccc1c2)S(=O)(=O)N5CC(C(=O)OCC)N(
    CC4CCN(c3ccncc3)CC4)CC5; CCOC(=O)[CH]1CN
    (CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4cc
    c5cc(Cl)ccc5c4; CCOC(=O)C1CN(CCN1CC2CCN(
    CC2)c3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl
    ; CCOC(=O)[C@H]1CN(CCN1CC2CCN(CC2)c3ccnc
    c3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER
    43179 XMI
    ZINC000000592853    		 1 C25 H27 Cl N4 O3 S InChI=1S/C25H27ClN4O3S/c2
    6-22-3-1-21-16-24(4-2-20(
    21)15-22)34(32,33)30-14-1
    3-29(25(31)18-30)17-19-7-
    11-28(12-8-19)23-5-9-27-1
    0-6-23/h1-6,9-10,15-16,19
    H,7-8,11-14,17-18H2;
    BKWIJYNQPXKNMH-UHFFFAOYSA-N    		 Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3
    )CC5CCN(c4ccncc4)CC5; c1cc(cc2c1cc(cc2)C
    l)S(=O)(=O)N3CCN(C(=O)C3)CC4CCN(CC4)c5cc
    ncc5; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3
    CCN(C(=O)C3)CC4CCN(CC4)c5ccncc5; Clc1ccc
    2cc(ccc2c1)[S](=O)(=O)N3CCN(CC4CCN(CC4)c
    5ccncc5)C(=O)C3    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
    43180 XMJ
    DB08745
    ZINC000003581119    		 1 C23 H27 Cl N4 O3 S InChI=1S/C23H27ClN4O3S/c2
    4-21-3-1-19(2-4-21)9-16-3
    2(30,31)28-15-14-27(23(29
    )18-28)17-20-7-12-26(13-8
    -20)22-5-10-25-11-6-22/h1
    -6,9-11,16,20H,7-8,12-15,
    17-18H2/b16-9+;
    QLHUDNKWOSQSMK-CXUHLZMHSA-N    		 c1cc(ccc1C=CS(=O)(=O)N2CCN(C(=O)C2)CC3CC
    N(CC3)c4ccncc4)Cl; c1cc(ccc1\C=C\S(=O)(=
    O)[N@]2CCN(C(=O)C2)CC3CCN(CC3)c4ccncc4)C
    l; Clc1ccc(cc1)C=C[S](=O)(=O)N2CCN(CC3CC
    N(CC3)c4ccncc4)C(=O)C2; Clc1ccc(cc1)\C=C
    \S(=O)(=O)N2CC(=O)N(CC2)CC4CCN(c3ccncc3)
    CC4; Clc1ccc(cc1)\C=C\[S](=O)(=O)N2CCN(C
    C3CCN(CC3)c4ccncc4)C(=O)C2    		 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
    43181 XMK
    DB08746
    ZINC000058660877    		 1 C23 H29 Cl N4 O2 S InChI=1S/C23H29ClN4O2S/c2
    4-22-3-1-20(2-4-22)9-18-3
    1(29,30)28-16-14-26(15-17
    -28)19-21-7-12-27(13-8-21
    )23-5-10-25-11-6-23/h1-6,
    9-11,18,21H,7-8,12-17,19H
    2/b18-9+;
    ZOSSOFIFNGGDKG-GIJQJNRQSA-N    		 c1cc(ccc1C=CS(=O)(=O)N2CCN(CC2)CC3CCN(CC
    3)c4ccncc4)Cl; Clc1ccc(cc1)\C=C\[S](=O)(
    =O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4; Clc1cc
    c(cc1)\C=C\S(=O)(=O)N4CCN(CC3CCN(c2ccncc
    2)CC3)CC4; Clc1ccc(cc1)C=C[S](=O)(=O)N2C
    CN(CC2)CC3CCN(CC3)c4ccncc4; c1cc(ccc1\C=
    C\S(=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4
    )Cl    		 1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
    43182 XML 3 C15 H13 F N4 O InChI=1S/C15H13FN4O/c16-1
    1-4-3-10(14(21)6-11)7-19-
    15-12(2-1-5-18-15)13-8-17
    -9-20-13/h1-6,8-9,21H,7H2
    ,(H,17,20)(H,18,19);
    GOBKDOPCDPTXFF-UHFFFAOYSA-N    		 c1cc(c(nc1)NCc2ccc(cc2O)F)c3c[nH]cn3; Oc
    1cc(F)ccc1CNc2ncccc2c3c[nH]cn3; Fc1ccc(C
    Nc2ncccc2c2c[NH]cn2)c(O)c1    		 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol
    43183 XMM
    DB04806
    ZINC000012153280    		 34 C14 H15 Br Cl N O6 InChI=1S/C14H15BrClNO6/c1
    5-5-1-2-6-9(10(5)16)7(3-1
    7-6)22-14-13(21)12(20)11(
    19)8(4-18)23-14/h1-3,8,11
    -14,17-21H,4H2/t8-,11-,12
    +,13+,14+/m1/s1;
    OPIFSICVWOWJMJ-HAAGFXOZSA-N    		 OC[CH]1O[CH](Oc2c[nH]c3ccc(Br)c(Cl)c23)[
    CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](Oc2c
    [nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)
    [C@@H]1O; c1cc(c(c2c1[nH]cc2O[C@@H]3[C@H
    ]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br;
    Brc3ccc2c(c(OC1OC(C(O)C(O)C1O)CO)cn2)c3C
    l; c1cc(c(c2c1[nH]cc2OC3C(C(C(C(O3)CO)O)
    O)O)Cl)Br    		 5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannopyranoside;
    (2R,3S,4S,5S,6R)-2-(5-BROMO-4-CHLORO-1H-INDOL-3-YLOXY)-TETRAHYDRO-6-(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL;
    (5-BROMO-4-CHLORO-3-INDOLYL)-Alpha-D-MANNOSE;
    5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannoside;
    5-bromo-4-chloro-1H-indol-3-yl D-mannoside;
    5-bromo-4-chloro-1H-indol-3-yl mannoside
    43184 XMN 1 C22 H24 F N3 O4 InChI=1S/C22H24FN3O4/c1-1
    1(2)14-4-3-5-15-18(20(22(
    29)30)26-19(14)15)12-6-7-
    13(16(23)8-12)9-25-21(28)
    17(24)10-27/h3-8,11,17,26
    -27H,9-10,24H2,1-2H3,(H,2
    5,28)(H,29,30)/t17-/m0/s1;
    BNXITUVWUNJYBN-KRWDZBQOSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(=
    O)[C@H](CO)N)C(=O)O; CC(C)c1cccc2c1[nH]c
    (C(O)=O)c2c3ccc(CNC(=O)[C@@H](N)CO)c(F)c
    3; CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CN
    C(=O)C(CO)N)C(=O)O; CC(C)c1cccc2c1[nH]c(
    C(O)=O)c2c3ccc(CNC(=O)[CH](N)CO)c(F)c3    		 3-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    43185 XMO 15 C13 H19 N3 O7 InChI=1S/C13H19N3O7/c1-6(
    2)12(19)22-5-7-9(17)10(18
    )11(23-7)16-4-3-8(15-21)1
    4-13(16)20/h3-4,6-7,9-11,
    17-18,21H,5H2,1-2H3,(H,14
    ,15,20)/t7-,9-,10-,11-/m1
    /s1;
    HTNPEHXGEKVIHG-QCNRFFRDSA-N    		 CC(C)C(=O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1
    O; CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)
    NO)O)O; CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([
    C@@H](O1)N2C=CC(=NC2=O)NO)O)O; CC(C)C(=O
    )OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=
    O)NO; CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O)N2C=CC(=NC2=O)NO    		 N-hydroxy-5'-O-(2-methylpropanoyl)cytidine;
    Molnupiravir
    43186 XMP 62 C10 H14 N4 O9 P InChI=1S/C10H13N4O9P/c15-
    5-3(1-22-24(19,20)21)23-9
    (6(5)16)14-2-11-4-7(14)12
    -10(18)13-8(4)17/h2-3,5-6
    ,9,15-16H,1H2,(H2,19,20,2
    1)(H2,12,13,17,18)/p+1/t3
    -,5-,6-,9-/m1/s1;
    DCTLYFZHFGENCW-UUOKFMHZSA-O    		 c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O
    3)COP(=O)(O)O)O)O)NC(=O)NC2=O; O[C@H]1[C
    @@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c[
    nH+]c3C(=O)NC(=O)Nc23; c1[nH+]c2c(n1C3C(
    C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O; O=C3
    Nc1c([nH+]cn1C2OC(C(O)C2O)COP(=O)(O)O)C(
    =O)N3; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(
    O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23    		 XANTHOSINE-5'-MONOPHOSPHATE;
    5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE
    43187 XMQ
    CHEMBL3357691
    ZINC000199944870    		 1 C20 H29 Cl2 N5 O2 S InChI=1S/C20H29Cl2N5O2S/c
    1-14-19(15(2)26(4)23-14)2
    4-30(28,29)20-17(21)12-16
    (13-18(20)22)6-5-7-27-10-
    8-25(3)9-11-27/h12-13,24H
    ,5-11H2,1-4H3;
    REQUPDWBGITKAD-UHFFFAOYSA-N    		 Clc1cc(cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C)
    CCCN3CCN(C)CC3; Cc1c(c(n(n1)C)C)NS(=O)(=
    O)c2c(cc(cc2Cl)CCCN3CCN(CC3)C)Cl; CN1CCN
    (CCCc2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)
    nn(C)c3C)CC1    		 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
    43188 XMR 4 C15 H12 F N3 O2 InChI=1S/C15H12FN3O2/c16-
    11-4-3-10(14(20)6-11)7-18
    -15-12(2-1-5-17-15)13-8-2
    1-9-19-13/h1-6,8-9,20H,7H
    2,(H,17,18);
    AIPASLMZJHFYBT-UHFFFAOYSA-N    		 c1cc(c(nc1)NCc2ccc(cc2O)F)c3cocn3; Fc1cc
    c(CNc2ncccc2c2cocn2)c(O)c1; Oc1cc(F)ccc1
    CNc2ncccc2c3cocn3    		 5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol
    43189 XMS
    CHEMBL4436743
    ZINC000584905741    		 1 C16 H14 Cl N3 O2 InChI=1S/C16H14ClN3O2/c1-
    20-15-7-4-11(8-14(15)18-1
    9-20)13(9-16(21)22)10-2-5
    -12(17)6-3-10/h2-8,13H,9H
    2,1H3,(H,21,22)/t13-/m0/s
    1;
    LCHKWRPFWJXZAW-ZDUSSCGKSA-N    		 Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl;
    Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)
    cc3; Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3cc
    c(cc3)Cl; Cn1nnc2cc(ccc12)[CH](CC(O)=O)c
    3ccc(Cl)cc3    		 (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
    43190 XMU 2 C29 H31 N5 O4 InChI=1S/C29H31N5O4/c1-18
    (32-28(35)20-7-5-19(15-30
    )6-8-20)23-3-2-4-24-25(27
    (29(36)37)33-26(23)24)21-
    9-10-22(31-16-21)17-34-11
    -13-38-14-12-34/h2-10,16,
    18,33H,11-15,17,30H2,1H3,
    (H,32,35)(H,36,37)/t18-/m
    0/s1;
    FAKCBGHGOXLISH-SFHVURJKSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)
    C(=O)O)NC(=O)c5ccc(cc5)CN; C[CH](NC(=O)c
    1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4cc
    c(CN5CCOCC5)nc4; C[C@H](NC(=O)c1ccc(CN)c
    c1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOC
    C5)nc4; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(n
    c3)CN4CCOCC4)C(=O)O)NC(=O)c5ccc(cc5)CN    		 7-[(1~{S})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
    43191 XMV
    CHEMBL5209874    		 1 C27 H28 F3 N5 O2 InChI=1S/C27H28F3N5O2/c1-
    2-3-5-23-17-35(22-6-4-7-2
    5(12-22)37-27(28,29)30)26
    (36)18-33(23)16-24-14-32-
    19-34(24)15-21-10-8-20(13
    -31)9-11-21/h4,6-12,14,19
    ,23H,2-3,5,15-18H2,1H3/t2
    3-/m0/s1;
    VSMQDFPGHHELTG-QHCPKHFHSA-N    		 CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C
    #N)c4cccc(OC(F)(F)F)c4; C1N(C(CCCC)CN(C1
    =O)c2cc(OC(F)(F)F)ccc2)Cc3cncn3Cc4ccc(cc
    4)C#N; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3c
    cc(cc3)C#N)c4cccc(OC(F)(F)F)c4; CCCCC1CN
    (C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(c
    4)OC(F)(F)F; CCCC[C@H]1CN(C(=O)CN1Cc2cnc
    n2Cc3ccc(cc3)C#N)c4cccc(c4)OC(F)(F)F    		 4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
    43192 XMX 3 C15 H12 F N3 O2 InChI=1S/C15H12FN3O2/c16-
    11-4-3-10(14(20)8-11)9-18
    -15-12(2-1-6-17-15)13-5-7
    -21-19-13/h1-8,20H,9H2,(H
    ,17,18);
    MUOYRIADGONWOZ-UHFFFAOYSA-N    		 c1cc(c(nc1)NCc2ccc(cc2O)F)c3ccon3; Oc1cc
    (F)ccc1CNc2ncccc2c3ccon3; Fc1ccc(CNc2ncc
    cc2c2ccon2)c(O)c1    		 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol
    43193 XMY
    CHEMBL5182445    		 2 C26 H28 Br F3 N4 O2 InChI=1S/C26H28BrF3N4O2/c
    1-2-3-5-22-16-34(21-6-4-7
    -24(12-21)36-26(28,29)30)
    25(35)17-32(22)15-23-13-3
    1-18-33(23)14-19-8-10-20(
    27)11-9-19/h4,6-13,18,22H
    ,2-3,5,14-17H2,1H3/t22-/m
    0/s1;
    GQAHQWQDBPUSHR-QFIPXVFZSA-N    		 CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c
    4cccc(c4)OC(F)(F)F; CCCC[CH]1CN(C(=O)CN1
    Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c
    4; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(c
    c3)Br)c4cccc(c4)OC(F)(F)F; CCCC[C@H]1CN(
    C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(
    F)(F)F)c4; C2C(=O)N(c1cccc(c1)OC(F)(F)F)
    CC(CCCC)N2Cc3n(cnc3)Cc4ccc(Br)cc4    		 (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
    43194 XMZ 1 C20 H22 N2 O3 InChI=1S/C20H22N2O3/c1-5-
    25-15-10-21-9-12(4)16(15)
    17-14-8-6-7-13(11(2)3)18(
    14)22-19(17)20(23)24/h6-1
    1,22H,5H2,1-4H3,(H,23,24);
    DOUTYJZPRYELQE-UHFFFAOYSA-N    		 CCOc1cncc(c1c2c3cccc(c3[nH]c2C(=O)O)C(C)
    C)C; CCOc1cncc(C)c1c2c([nH]c3c(cccc23)C(
    C)C)C(O)=O    		 3-(3-ethoxy-5-methyl-pyridin-4-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    43195 XN0 1 C29 H32 O12 InChI=1S/C29H32O12/c1-11-
    24(34)29(3,37)25(38-4)27(
    40-11)41-16-10-28(2,36)20
    (26(35)39-5)13-9-14-19(23
    (33)18(13)16)22(32)17-12(
    21(14)31)7-6-8-15(17)30/h
    6-9,11,16,20,24-25,27,30,
    33-34,36-37H,10H2,1-5H3/t
    11-,16-,20-,24-,25-,27-,2
    8-,29+/m0/s1;
    XDICDWFRDRDUMQ-GUXZDVRLSA-N    		 C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@
    H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c5cccc
    (c5C4=O)O)O)C(=O)OC)(C)O)OC)(C)O)O; CC1C
    (C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)c5cc
    cc(c5C4=O)O)O)C(=O)OC)(C)O)OC)(C)O)O; CO
    [C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@@]1(C)
    O)O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C
    (=O)c5cccc(O)c5C(=O)c4c(O)c23; CO[CH]1[C
    H](O[CH](C)[CH](O)[C]1(C)O)O[CH]2C[C](C)
    (O)[CH](C(=O)OC)c3cc4C(=O)c5cccc(O)c5C(=
    O)c4c(O)c23    		 3',4'-demethoxy-nogalose-nogalamycinone;
    methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate;
    methyl 4-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;
    methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
    43196 XN1
    ZINC000024532059    		 2 C37 H49 N5 O4 InChI=1S/C37H49N5O4/c1-25
    (27-12-6-5-7-13-27)31(35(
    45)39-34-30-15-9-8-14-28(
    30)19-33(34)44)20-29(43)2
    3-42-18-17-41(22-26-11-10
    -16-38-21-26)24-32(42)36(
    46)40-37(2,3)4/h5-16,21,2
    5,29,31-34,43-44H,17-20,2
    2-24H2,1-4H3,(H,39,45)(H,
    40,46)/t25-,29+,31+,32+,3
    3-,34+/m1/s1;
    AITMPVIQUIXEST-FGUNTGOFSA-N    		 C[CH]([CH](C[CH](O)CN1CCN(C[CH]1C(=O)NC(
    C)(C)C)Cc2cccnc2)C(=O)N[CH]3[CH](O)Cc4cc
    ccc34)c5ccccc5; C[C@@H]([C@H](C[C@H](O)C
    N1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2cccnc2)C(
    =O)N[C@@H]3[C@H](O)Cc4ccccc34)c5ccccc5;
    C[C@H](c1ccccc1)[C@H](C[C@@H](C[N@@]2CC[
    N@](C[C@H]2C(=O)NC(C)(C)C)Cc3cccnc3)O)C(
    =O)N[C@H]4c5ccccc5C[C@H]4O; O=C(NC2c1ccc
    cc1CC2O)C(C(c3ccccc3)C)CC(O)CN5C(C(=O)NC
    (C)(C)C)CN(Cc4cnccc4)CC5; CC(c1ccccc1)C(
    CC(CN2CCN(CC2C(=O)NC(C)(C)C)Cc3cccnc3)O)
    C(=O)NC4c5ccccc5CC4O    		 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PEN TANAMIDE;
    ANALOGUE OF INDINAVIR
    43197 XN2
    ZINC000024532071    		 2 C39 H50 N4 O6 InChI=1S/C39H50N4O6/c1-25
    (27-10-6-5-7-11-27)31(37(
    46)40-36-30-13-9-8-12-28(
    30)19-33(36)45)20-29(44)2
    2-43-17-16-42(23-32(43)38
    (47)41-39(2,3)4)21-26-14-
    15-34-35(18-26)49-24-48-3
    4/h5-15,18,25,29,31-33,36
    ,44-45H,16-17,19-24H2,1-4
    H3,(H,40,46)(H,41,47)/t25
    -,29+,31+,32+,33-,36+/m1/
    s1;
    MJIRDPUZGGHJMX-OIVSQUILSA-N    		 C[CH]([CH](C[CH](O)CN1CCN(C[CH]1C(=O)NC(
    C)(C)C)Cc2ccc3OCOc3c2)C(=O)N[CH]4[CH](O)
    Cc5ccccc45)c6ccccc6; O=C(NC2c1ccccc1CC2O
    )C(C(c3ccccc3)C)CC(O)CN4C(C(=O)NC(C)(C)C
    )CN(CC4)Cc5ccc6OCOc6c5; C[C@@H]([C@H](C[
    C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2c
    cc3OCOc3c2)C(=O)N[C@@H]4[C@H](O)Cc5ccccc
    45)c6ccccc6; C[C@H](c1ccccc1)[C@H](C[C@@
    H](C[N@@]2CC[N@](C[C@H]2C(=O)NC(C)(C)C)C
    c3ccc4c(c3)OCO4)O)C(=O)N[C@H]5c6ccccc6C[
    C@H]5O; CC(c1ccccc1)C(CC(CN2CCN(CC2C(=O)
    NC(C)(C)C)Cc3ccc4c(c3)OCO4)O)C(=O)NC5c6c
    cccc6CC5O    		 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHE NYLETHYL)-PENTANAMIDE;
    ANALOGUE OF INDINAVIR DRUG
    43198 XN3
    ZINC000024531979    		 2 C38 H48 N4 O6 InChI=1S/C38H48N4O6/c1-38
    (2,3)40-37(46)31-23-41(21
    -26-13-14-33-34(18-26)48-
    24-47-33)15-16-42(31)22-2
    9(43)19-28(17-25-9-5-4-6-
    10-25)36(45)39-35-30-12-8
    -7-11-27(30)20-32(35)44/h
    4-14,18,28-29,31-32,35,43
    -44H,15-17,19-24H2,1-3H3,
    (H,39,45)(H,40,46)/t28-,2
    9+,31+,32-,35+/m1/s1;
    BJZTWVIYUGVEFV-OQOOGSQVSA-N    		 O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CN4
    C(C(=O)NC(C)(C)C)CN(CC4)Cc5ccc6OCOc6c5;
    CC(C)(C)NC(=O)C1CN(CCN1CC(CC(Cc2ccccc2)C
    (=O)NC3c4ccccc4CC3O)O)Cc5ccc6c(c5)OCO6;
    CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H
    ](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4
    C[C@H]3O)O)Cc5ccc6c(c5)OCO6; CC(C)(C)NC(
    =O)[CH]1CN(CCN1C[CH](O)C[CH](Cc2ccccc2)C
    (=O)N[CH]3[CH](O)Cc4ccccc34)Cc5ccc6OCOc6
    c5; CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](
    O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O
    )Cc4ccccc34)Cc5ccc6OCOc6c5    		 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE;
    ANALOGUE OF INDINAVIR DRUG
    43199 XN4
    CHEMBL5171383    		 1 C26 H28 Cl F3 N4 O2 InChI=1S/C26H28ClF3N4O2/c
    1-2-3-5-22-16-34(21-6-4-7
    -24(12-21)36-26(28,29)30)
    25(35)17-32(22)15-23-13-3
    1-18-33(23)14-19-8-10-20(
    27)11-9-19/h4,6-13,18,22H
    ,2-3,5,14-17H2,1H3/t22-/m
    0/s1;
    POBHWQSJZMJUAH-QFIPXVFZSA-N    		 CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Cl)c
    c3)c4cccc(OC(F)(F)F)c4; CCCCC1CN(C(=O)CN
    1Cc2cncn2Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F
    )F; CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C
    l)cc3)c4cccc(OC(F)(F)F)c4; c4cc(N1CC(CCC
    C)N(CC1=O)Cc2n(cnc2)Cc3ccc(cc3)Cl)cc(c4)
    OC(F)(F)F; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2
    Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F)F    		 (5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
    43200 XN5 4 C15 H12 F N3 O S InChI=1S/C15H12FN3OS/c16-
    11-4-3-10(14(20)8-11)9-18
    -15-12(2-1-6-17-15)13-5-7
    -21-19-13/h1-8,20H,9H2,(H
    ,17,18);
    VHMHZWAZTGHNTQ-UHFFFAOYSA-N    		 Oc1cc(F)ccc1CNc2ncccc2c3ccsn3; c1cc(c(nc
    1)NCc2ccc(cc2O)F)c3ccsn3; Fc1ccc(CNc2ncc
    cc2c2ccsn2)c(O)c1    		 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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