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 ";".

    • << < 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    20001 EVK
    CHEMBL3590106
    DB13930
    ZINC000034642570    		 1 C21 H22 Cl2 N4 O2 InChI=1S/C21H22Cl2N4O2/c1
    -12(2)26-20-8-16(17(23)10
    -25-20)14-7-18(24-9-14)21
    (29)27-19(11-28)13-4-3-5-
    15(22)6-13/h3-10,12,19,24
    ,28H,11H2,1-2H3,(H,25,26)
    (H,27,29)/t19-/m1/s1;
    KSERXGMCDHOLSS-LJQANCHMSA-N    		 CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)N[C
    @H](CO)c3cccc(c3)Cl; CC(C)Nc1cc(c(Cl)cn1
    )c2c[nH]c(c2)C(=O)N[C@H](CO)c3cccc(Cl)c3
    ; CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)N
    C(CO)c3cccc(c3)Cl; CC(C)Nc1cc(c(Cl)cn1)c
    2c[nH]c(c2)C(=O)N[CH](CO)c3cccc(Cl)c3    		 4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide
    20002 EVL
    CHEMBL4641667    		 2 C28 H39 N9 O3 S InChI=1S/C28H39N9O3S/c1-4
    -31-41(38,39)26-8-6-5-7-2
    3(26)33-28-30-20-29-27(34
    -28)32-21-9-10-24(25(19-2
    1)40-3)37-13-11-22(12-14-
    37)36-17-15-35(2)16-18-36
    /h5-10,19-20,22,31H,4,11-
    18H2,1-3H3,(H2,29,30,32,3
    3,34);
    YJUANBRSJHPDHJ-UHFFFAOYSA-N    		 CCNS(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(c(
    c3)OC)N4CCC(CC4)N5CCN(CC5)C; CCN[S](=O)(
    =O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CC
    N(C)CC5)c(OC)c3)n2    		 N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
    20003 EVM 5 C11 H14 N2 O8 P InChI=1S/C11H14N2O8P/c1-6
    -10(15)8(3-13-9(4-14)11(1
    6)17)7(2-12-6)5-21-22(18,
    19)20/h2-3,14-15H,4-5H2,1
    H3,(H,16,17)(H2,18,19,20)
    /q-1/b13-3+;
    JFLJYKRWFQAEDK-QLKAYGNNSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=N[C-](CO)C(=O
    )O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C-](CO)
    C(O)=O)c1O; C(O)(=O)[C-](\N=C\c1c(c(ncc1
    COP(O)(O)=O)C)O)CO; Cc1c(c(c(cn1)COP(=O)
    (O)O)/C=N/[C-](CO)C(=O)O)O    		 L-Serine, N-[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methylene]
    20004 EVN 0 C70 H97 Cl2 N O38 InChI=1S/C70H97Cl2NO38/c1
    -24-15-31(74)16-32(75)40(
    24)61(82)100-36-22-94-70(
    60-53(36)92-23-93-60)108-
    37-21-91-63(46(79)52(37)1
    09-70)106-65-56(89-13)45(
    78)51(35(101-65)20-86-10)
    104-64-47(80)55(50(87-11)
    27(4)97-64)105-66-57(81)6
    8(9)59(30(7)98-66)110-69(
    111-68)18-33(76)48(28(5)1
    07-69)102-38-17-34(99-39-
    19-67(8,73(84)85)58(90-14
    )29(6)96-39)49(26(3)95-38
    )103-62(83)41-25(2)42(71)
    44(77)43(72)54(41)88-12/h
    15-16,26-30,33-39,45-53,5
    5-60,63-66,74-81H,17-23H2
    ,1-14H3/t26-,27-,28-,29+,
    30-,33-,34-,35-,36-,37+,3
    8+,39-,45+,46-,47-,48-,49
    -,50+,51-,52-,53+,55-,56+
    ,57-,58+,59-,60-,63+,64+,
    65+,66+,67+,68-,69-,70-/m
    1/s1;
    UPADRKHAIMTUCC-LRNXXXSBSA-N    		 COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]
    4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]6
    OCO[C@@H]46)O[C@H]3[C@H]2O)[C@@H](OC)[C@
    @H](O)[C@@H]1O[C@@H]7O[C@H](C)[C@H](OC)[
    C@H](O[C@@H]8O[C@H](C)[C@H]9O[C@]%10(C[C
    @@H](O)[C@H](O[C@H]%11C[C@@H](O[C@@H]%12
    C[C@@](C)([C@@H](OC)[C@H](C)O%12)[N+]([O
    -])=O)[C@H](OC(=O)c%13c(C)c(Cl)c(O)c(Cl)
    c%13OC)[C@@H](C)O%11)[C@@H](C)O%10)O[C@]
    9(C)[C@@H]8O)[C@H]7O; Cc1cc(O)cc(O)c1C(O
    C2COC4(C3C2OCO3)OC5C(O4)C(C(OC5)OC6C(OC)
    C(O)C(C(O6)COC)OC7C(O)C(C(C(O7)C)OC)OC8C
    (O)C9(C(C(O8)C)OC%10(O9)OC(C)C(C(C%10)O)
    OC%11OC(C)C(C(C%11)OC%12OC(C)C(C(C%12)(C
    )[N+]([O-])=O)OC)OC(c%13c(c(c(c(c%13C)Cl
    )O)Cl)OC)=O)C)O)=O; COC[CH]1O[CH](O[CH]2
    OC[CH]3O[C]4(OC[CH](OC(=O)c5c(C)cc(O)cc5
    O)[CH]6OCO[CH]46)O[CH]3[CH]2O)[CH](OC)[C
    H](O)[CH]1O[CH]7O[CH](C)[CH](OC)[CH](O[C
    H]8O[CH](C)[CH]9O[C]%10(C[CH](O)[CH](O[C
    H]%11C[CH](O[CH]%12C[C](C)([CH](OC)[CH](
    C)O%12)[N+]([O-])=O)[CH](OC(=O)c%13c(C)c
    (Cl)c(O)c(Cl)c%13OC)[CH](C)O%11)[CH](C)O
    %10)O[C]9(C)[CH]8O)[CH]7O; Cc1cc(cc(c1C(
    =O)OC2COC3(C4C2OCO4)OC5COC(C(C5O3)O)OC6C
    (C(C(C(O6)COC)OC7C(C(C(C(O7)C)OC)OC8C(C9
    (C(C(O8)C)OC1(O9)CC(C(C(O1)C)OC1CC(C(C(O
    1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)OC1CC
    (C(C(O1)C)OC)(C)[N+](=O)[O-])O)C)O)O)O)O
    C)O)O; Cc1cc(cc(c1C(=O)O[C@@H]2CO[C@]3([
    C@H]4[C@H]2OCO4)O[C@H]5CO[C@H]([C@@H]([C
    @@H]5O3)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H
    ](O6)COC)O[C@H]7[C@@H]([C@H]([C@H]([C@H]
    (O7)C)OC)O[C@H]8[C@H]([C@@]9([C@@H]([C@H
    ](O8)C)O[C@@]1(O9)C[C@H]([C@@H]([C@H](O1
    )C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)OC(=O
    )c1c(c(c(c(c1OC)Cl)O)Cl)C)O[C@@H]1C[C@](
    [C@H]([C@@H](O1)C)OC)(C)[N+](=O)[O-])O)C
    )O)O)O)OC)O)O    		 (2R,3R,4R,6S)-6-{[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-({(2R,3aS,3a'R,6S,7R,7' R,7aS,7a'S)-7'-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-7-hydroxyoctahydro-4H-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-6-yl}ox y)-4-hydroxy-5-methoxy-2-(methoxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyltetrahydro-2H-pyran-4- yl]oxy}-4',7-dihydroxy-4,6',7a-trimethyloctahydro-4H-spiro[1,3-dioxolo[4,5-c]pyran-2,2'-pyran]-5'-yl]oxy}-4-{[(2R,4S,5R, 6S)-5-methoxy-4,6-dimethyl-4-nitrotetrahydro-2H-pyran-2-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate (non-preferred name);
    Evernimicin
    20005 EVO
    CHEMBL3760057
    ZINC000004824092    		 2 C14 H10 N2 O InChI=1S/C14H10N2O/c17-14
    -12(8-10-4-3-7-15-9-10)11
    -5-1-2-6-13(11)16-14/h1-9
    H,(H,16,17)/b12-8+;
    ALVGMCFQOGIUFY-XYOKQWHBSA-N    		 c1ccc2c(c1)C(=Cc3cccnc3)C(=O)N2; c1ccc2c
    (c1)/C(=C\c3cccnc3)/C(=O)N2; O=C1Nc2cccc
    c2C1=Cc3cccnc3; O=C2C(c1c(cccc1)N2)=[C@H
    ]c3cnccc3; O=C/1Nc2ccccc2C/1=C/c3cccnc3    		 (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one
    20006 EVP
    CHEMBL44657
    DB00773
    ZINC000003938684    		 26 C29 H32 O13 InChI=1S/C29H32O13/c1-11-
    36-9-20-27(40-11)24(31)25
    (32)29(41-20)42-26-14-7-1
    7-16(38-10-39-17)6-13(14)
    21(22-15(26)8-37-28(22)33
    )12-4-18(34-2)23(30)19(5-
    12)35-3/h4-7,11,15,20-22,
    24-27,29-32H,8-10H2,1-3H3
    /t11-,15+,20-,21-,22+,24-
    ,25-,26-,27-,29+/m1/s1;
    VJJPUSNTGOMMGY-MRVIYFEKSA-N    		 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3
    =O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@
    H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26; CC1OC
    C2C(O1)C(C(C(O2)OC3c4cc5c(cc4C(C6C3COC6=
    O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O; C[C@@H]1
    OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O
    2)O[C@@H]3c4cc5c(cc4[C@H]([C@@H]6[C@@H]3
    COC6=O)c7cc(c(c(c7)OC)O)OC)OCO5)O)O; O=C
    1OCC7C1C(c2cc(OC)c(O)c(OC)c2)c4cc3OCOc3c
    c4C7OC6OC5C(OC(OC5)C)C(O)C6O; COc1cc(cc(
    OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](O[CH]4
    O[CH]5CO[CH](C)O[CH]5[CH](O)[CH]4O)c6cc7
    OCOc7cc26    		 (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside;
    Etoposide;
    VP-16
    20007 EVQ
    CHEMBL4207147    		 1 C28 H30 Cl N5 O4 InChI=1S/C28H30ClN5O4/c1-
    17(18-4-3-5-22(12-18)37-2
    )31-25(35)16-34-15-20-7-6
    -19(13-23(20)27(34)36)26-
    24(29)14-30-28(33-26)32-2
    1-8-10-38-11-9-21/h3-7,12
    -14,17,21H,8-11,15-16H2,1
    -2H3,(H,31,35)(H,30,32,33
    )/t17-/m1/s1;
    OWNMUXCNXXWVMJ-QGZVFWFLSA-N    		 CC(c1cccc(c1)OC)NC(=O)CN2Cc3ccc(cc3C2=O)
    c4c(cnc(n4)NC5CCOCC5)Cl; COc1cccc(c1)[C@
    @H](C)NC(=O)CN2Cc3ccc(cc3C2=O)c4nc(NC5CC
    OCC5)ncc4Cl; COc1cccc(c1)[CH](C)NC(=O)CN
    2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl; C
    [C@H](c1cccc(c1)OC)NC(=O)CN2Cc3ccc(cc3C2
    =O)c4c(cnc(n4)NC5CCOCC5)Cl    		 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]ethanamide
    20008 EVR
    CHEMBL4634918    		 1 C39 H52 N8 O5 S InChI=1S/C39H52N8O5S/c1-6
    -41-53(48,49)37-10-8-7-9-
    34(37)43-38-29(12-11-28-2
    3-32(50-3)26-33(24-28)51-
    4)27-40-39(44-38)42-30-13
    -14-35(36(25-30)52-5)47-1
    7-15-31(16-18-47)46-21-19
    -45(2)20-22-46/h7-10,13-1
    4,23-27,31,41H,6,11-12,15
    -22H2,1-5H3,(H2,40,42,43,
    44);
    WIMNUEGOKSDWHG-UHFFFAOYSA-N    		 CCNS(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(c
    (c3)OC)N4CCC(CC4)N5CCN(CC5)C)CCc6cc(cc(c
    6)OC)OC; CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3
    ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CC
    c6cc(OC)cc(OC)c6    		 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-N-ethyl-benzenesulfonamide
    20009 EVS
    ZINC000014767986    		 4 C19 H20 N2 O InChI=1S/C19H20N2O/c1-2-1
    1-9-21-17-8-14-12-5-3-4-6
    -16(12)20-19(14)18(21)7-1
    3(11)15(17)10-22/h2-6,10,
    13,15,17-18,20H,7-9H2,1H3
    /b11-2-/t13-,15-,17-,18-/
    m0/s1;
    MHASSCPGKAMILD-MIOJWWSHSA-N    		 CC=C1CN2[CH]3Cc4c([nH]c5ccccc45)[CH]2C[C
    H]1[CH]3C=O; C\C=C/1\C[N@@]2[C@H]3Cc4c5c
    cccc5[nH]c4[C@@H]2C[C@@H]1[C@@H]3C=O; O=
    CC4C5\C(=C/C)CN3C(c2nc1ccccc1c2CC34)C5;
    CC=C1CN2C3Cc4c5ccccc5[nH]c4C2CC1C3C=O; C
    \C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]
    2C[C@@H]1[C@@H]3C=O    		 16-epi-Vellosimine
    20010 EVT 2 C26 H46 N2 O8 InChI=1S/C26H46N2O8/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-22(29)27-20(25(33)
    34)16-18-23(30)28-21(26(3
    5)36)17-19-24(31)32/h20-2
    1H,2-19H2,1H3,(H,27,29)(H
    ,28,30)(H,31,32)(H,33,34)
    (H,35,36)/t20-,21-/m0/s1;
    JFNZOURGWMREOJ-SFTDATJTSA-N    		 CCCCCCCCCCCCCCCC(=O)N[CH](CCC(=O)N[CH](C
    CC(O)=O)C(O)=O)C(O)=O; CCCCCCCCCCCCCCCC(
    =O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)
    O)C(=O)O; CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)
    NC(CCC(=O)O)C(=O)O)C(=O)O; CCCCCCCCCCCCC
    CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C
    (O)=O)C(O)=O    		 (2~{S})-2-[[(4~{S})-4-(hexadecanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid
    20011 EVU 10 C17 H19 N3 O InChI=1S/C17H19N3O/c18-11
    -13-5-7-14(8-6-13)15-3-1-
    2-4-16(15)20-10-9-19-17(2
    1)12-20/h1-8H,9-12,18H2,(
    H,19,21);
    PENSDGIWXYUOBB-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccc(cc2)CN)N3CCNC(=O)C3; NC
    c1ccc(cc1)c2ccccc2N3CCNC(=O)C3    		 4-[2-[4-(aminomethyl)phenyl]phenyl]piperazin-2-one
    20012 EVV
    CHEMBL4212386    		 2 C30 H40 N4 O11 InChI=1S/C30H40N4O11/c1-4
    -7-8-9-19(22(5-2)34(43)17
    -35)27(38)31-16-32-29(40)
    24-13-12-23(45-24)18-10-1
    1-20(25(14-18)44-6-3)28(3
    9)33-21(30(41)42)15-26(36
    )37/h10-14,17,19,21-22,43
    H,4-9,15-16H2,1-3H3,(H,31
    ,38)(H,32,40)(H,33,39)(H,
    36,37)(H,41,42)/t19-,21+,
    22-/m1/s1;
    SFAJGGFDBDWTMC-BAGYTPMASA-N    		 C(C(CC)N(O)C=O)(CCCCC)C(NCNC(=O)c1ccc(o1
    )c2ccc(C(=O)NC(C(O)=O)CC(=O)O)c(c2)OCC)=
    O; CCCCC[CH]([CH](CC)N(O)C=O)C(=O)NCNC(=
    O)c1oc(cc1)c2ccc(C(=O)N[CH](CC(O)=O)C(O)
    =O)c(OCC)c2; CCCCC[C@H]([C@@H](CC)N(O)C=
    O)C(=O)NCNC(=O)c1oc(cc1)c2ccc(C(=O)N[C@@
    H](CC(O)=O)C(O)=O)c(OCC)c2; CCCCCC(C(CC)
    N(C=O)O)C(=O)NCNC(=O)c1ccc(o1)c2ccc(c(c2
    )OCC)C(=O)NC(CC(=O)O)C(=O)O; CCCCC[C@H](
    [C@@H](CC)N(C=O)O)C(=O)NCNC(=O)c1ccc(o1)
    c2ccc(c(c2)OCC)C(=O)N[C@@H](CC(=O)O)C(=O
    )O    		 N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid
    20013 EVW
    CHEMBL4435791    		 3 C21 H17 N3 O S InChI=1S/C21H17N3OS/c22-2
    1-23-17-12-11-16(13-18(17
    )26-21)20(25)24-19(14-7-3
    -1-4-8-14)15-9-5-2-6-10-1
    5/h1-13,19H,(H2,22,23)(H,
    24,25);
    HWVRAXQZLQFQPC-UHFFFAOYSA-N    		 c1ccc(cc1)C(c2ccccc2)NC(=O)c3ccc4c(c3)sc
    (n4)N; Nc1sc2cc(ccc2n1)C(=O)NC(c3ccccc3)
    c4ccccc4    		 2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide
    20014 EVY 2 C20 H37 N O3 InChI=1S/C20H37NO3/c1-3-5
    -7-9-10-12-14-17(13-11-8-
    6-4-2)19(22)21-18-15-16-2
    4-20(18)23/h17-18H,3-16H2
    ,1-2H3,(H,21,22)/t17-,18-
    /m0/s1;
    XGYNUFAUHRHVSH-ROUUACIJSA-N    		 CCCCCCCCC(CCCCCC)C(=O)NC1C(OCC1)=O; CCCC
    CCCC[C@H](CCCCCC)C(=O)N[C@H]1CCOC1=O; CC
    CCCCCCC(CCCCCC)C(=O)NC1CCOC1=O; CCCCCCCC
    [CH](CCCCCC)C(=O)N[CH]1CCOC1=O    		 (2S)-2-hexyl-N-[(3S)-2-oxooxolan-3-yl]decanamide
    20015 EVZ
    CHEMBL4441552    		 3 C22 H23 N3 O3 S2 InChI=1S/C22H23N3O3S2/c1-
    28-21(27)16-8-10-25(11-9-
    16)20(26)15-4-2-14(3-5-15
    )13-29-17-6-7-18-19(12-17
    )30-22(23)24-18/h2-7,12,1
    6H,8-11,13H2,1H3,(H2,23,2
    4);
    PVFJNZMMPKRHCY-UHFFFAOYSA-N    		 COC(=O)C1CCN(CC1)C(=O)c2ccc(CSc3ccc4nc(N
    )sc4c3)cc2; COC(=O)C1CCN(CC1)C(=O)c2ccc(
    cc2)CSc3ccc4c(c3)sc(n4)N    		 methyl 1-[4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]phenyl]carbonylpiperidine-4-carboxylate
    20016 EW0
    CHEMBL4747278    		 4 C24 H22 Cl N3 O5 S InChI=1S/C24H22ClN3O5S/c1
    -28-22(24(29)27-34(30,31)
    18-9-7-16(32-2)8-10-18)14
    -19-21(12-11-20(25)23(19)
    28)26-15-5-4-6-17(13-15)3
    3-3/h4-14,26H,1-3H3,(H,27
    ,29);
    JEHVWVLILUTLQN-UHFFFAOYSA-N    		 Cn1c(cc2c1c(ccc2Nc3cccc(c3)OC)Cl)C(=O)NS
    (=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1)[S](=O
    )(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccc(Cl)c
    3n2C    		 7-chloranyl-4-[(3-methoxyphenyl)amino]-N-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide
    20017 EW1 2 C28 H37 N7 O InChI=1S/C28H37N7O/c1-20-
    14-25-26(27(29)31-20)30-1
    9-35(25)24-17-34(18-24)28
    (36)22-10-11-32(16-22)15-
    21-8-12-33(13-9-21)23-6-4
    -2-3-5-7-23/h4,6,10-11,14
    ,16,19,21,23-24H,2-3,5,7-
    9,12-13,15,17-18H2,1H3,(H
    2,29,31)/t23-/m0/s1;
    HQHAEFHJXLPTMM-QHCPKHFHSA-N    		 Cc1cc2c(c(n1)N)ncn2C3CN(C3)C(=O)c4ccn(c4
    )CC5CCN(CC5)[C@@H]6CCCCC=C6; Cc1cc2c(c(n
    1)N)ncn2C3CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5
    )C6CCCCC=C6; c65ncn(C1CN(C1)C(c4cn(CC2CC
    N(CC2)C3CCCCC=C3)cc4)=O)c5cc(nc6N)C; Cc1
    cc2n(cnc2c(N)n1)[CH]3CN(C3)C(=O)c4ccn(C[
    CH]5CCN(CC5)[CH]6CCCCC=C6)c4; Cc1cc2n(cn
    c2c(N)n1)[C@@H]3CN(C3)C(=O)c4ccn(C[C@H]5
    CCN(CC5)[C@@H]6CCCCC=C6)c4    		 [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)azetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl )-1H-pyrrol-3-yl]methanone;
    MTF1497
    20018 EW2 1 C21 H16 Cl N5 InChI=1S/C21H16ClN5/c22-2
    1-19(17-8-4-5-9-18(17)24-
    21)20-15(12-26-11-10-23-1
    4-26)13-27(25-20)16-6-2-1
    -3-7-16/h1-11,13-14,24H,1
    2H2;
    RNSBGQRYBQOSEQ-UHFFFAOYSA-N    		 c1ccc(cc1)n2cc(c(n2)c3c4ccccc4[nH]c3Cl)C
    n5ccnc5; Clc1[nH]c2ccccc2c1c3nn(cc3Cn4cc
    nc4)c5ccccc5    		 2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{H}-indole
    20019 EW3 0 C9 H14 F N2 O8 P InChI=1S/C9H14FN2O8P/c10-
    6-7(14)4(3-19-21(16,17)18
    )20-8(6)12-2-1-5(13)11-9(
    12)15/h4,6-8,14H,1-3H2,(H
    ,11,13,15)(H2,16,17,18)/t
    4-,6-,7-,8-/m1/s1;
    QEKJBDVYKHPUGN-XVFCMESISA-N    		 C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O
    )F; O[C@H]1[C@@H](F)[C@@H](O[C@@H]1CO[P]
    (O)(O)=O)N2CCC(=O)NC2=O; C1CN(C(=O)NC1=O
    )[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)
    O)O)F; O[CH]1[CH](F)[CH](O[CH]1CO[P](O)(
    O)=O)N2CCC(=O)NC2=O    		 [(2~{R},3~{R},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    20020 EW4
    CHEMBL4520134    		 2 C29 H39 N7 O InChI=1S/C29H39N7O/c1-21-
    15-25-26(27(30)32-21)31-2
    0-36(25)29(2)18-35(19-29)
    28(37)23-11-12-33(17-23)1
    6-22-9-13-34(14-10-22)24-
    7-5-3-4-6-8-24/h5,7,11-12
    ,15,17,20,22,24H,3-4,6,8-
    10,13-14,16,18-19H2,1-2H3
    ,(H2,30,32)/t24-/m0/s1;
    AVKAVKZKOFSSMY-DEOSSOPVSA-N    		 c1(ccn(c1)CC3CCN(C2CCCCC=C2)CC3)C(=O)N6C
    C(n4cnc5c4cc(C)nc5N)(C6)C; Cc1cc2n(cnc2c
    (N)n1)[C]3(C)CN(C3)C(=O)c4ccn(C[CH]5CCN(
    CC5)[CH]6CCCCC=C6)c4; Cc1cc2n(cnc2c(N)n1
    )[C@@]3(C)CN(C3)C(=O)c4ccn(C[C@@H]5CCN(C
    C5)[C@@H]6CCCCC=C6)c4; Cc1cc2c(c(n1)N)nc
    n2C3(CN(C3)C(=O)c4ccn(c4)CC5CCN(CC5)C6CC
    CCC=C6)C; Cc1cc2c(c(n1)N)ncn2C3(CN(C3)C(
    =O)c4ccn(c4)CC5CCN(CC5)[C@@H]6CCCCC=C6)C    		 [3-(4-amino-6-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl][1-({1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl}methyl)-1H-pyrrol-3-yl]methanone;
    MTF9975
    20021 EW5 1 C21 H17 N5 O InChI=1S/C21H17N5O/c27-21
    (24-14-16-6-10-22-11-7-16
    )19-15-26(18-4-2-1-3-5-18
    )25-20(19)17-8-12-23-13-9
    -17/h1-13,15H,14H2,(H,24,
    27);
    IOZGCMLGYOLKER-UHFFFAOYSA-N    		 c1ccc(cc1)n2cc(c(n2)c3ccncc3)C(=O)NCc4cc
    ncc4; O=C(NCc1ccncc1)c2cn(nc2c3ccncc3)c4
    ccccc4    		 1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
    20022 EW6
    ZINC000002042820    		 3 C4 H9 N O3 InChI=1S/C4H9NO3/c1-4(5,2
    -6)3(7)8/h6H,2,5H2,1H3,(H
    ,7,8)/t4-/m0/s1;
    CDUUKBXTEOFITR-BYPYZUCNSA-N    		 CC(CO)(C(=O)O)N; C[C@](CO)(C(=O)O)N; C[C
    ](N)(CO)C(O)=O; C[C@](N)(CO)C(O)=O    		 alpha-methyl-L-serine;
    (2S)-2-azanyl-2-methyl-3-oxidanyl-propanoic acid
    20023 EW8
    CHEMBL1169674
    ZINC000030731058    		 2 C19 H38 O2 InChI=1S/C19H38O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19(20)21/h2
    -18H2,1H3,(H,20,21);
    ISYWECDDZWTKFF-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCC(O)=O; CCCCCCCCCCCCCC
    CCCCC(=O)O    		 nonadecanoic acid
    20024 EW9 2 C27 H46 N4 O10 S InChI=1S/C27H46N4O10S/c1-
    16(2)12-19(22(33)29-20(23
    (34)42(37,38)39)13-17-6-9
    -28-21(17)32)30-24(35)40-
    18-14-27(15-18)7-10-31(11
    -8-27)25(36)41-26(3,4)5/h
    16-20,23,34H,6-15H2,1-5H3
    ,(H,28,32)(H,29,33)(H,30,
    35)(H,37,38,39)/t17-,19-,
    20-,23-/m0/s1;
    UCJPXTXBXDDVDN-UDSSINMLSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)OC(C)(C)C
    ; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC
    1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)
    CCN(CC3)C(=O)OC(C)(C)C; O=C1NCCC1CC(NC(=
    O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)OC(
    C)(C)C)C1)C(O)S(=O)(=O)O; CC(C)C[C@H](NC
    (=O)OC1CC2(CCN(CC2)C(=O)OC(C)(C)C)C1)C(=
    O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O
    )(=O)=O; CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2
    )C(=O)OC(C)(C)C)C1)C(=O)N[CH](C[CH]3CCNC
    3=O)[CH](O)[S](O)(=O)=O    		 (1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    20025 EWA
    ZINC000198908969    		 4 C11 H16 B N O5 InChI=1S/C11H16BNO5/c1-7(
    12(15)16)13-11(14)10-8(17
    -2)5-4-6-9(10)18-3/h4-7,1
    5-16H,1-3H3,(H,13,14)/t7-
    /m1/s1;
    DXKXQRZEPYKFAT-SSDOTTSWSA-N    		 B([C@@H](C)NC(=O)c1c(cccc1OC)OC)(O)O; CO
    c1cccc(OC)c1C(=O)N[C@H](C)B(O)O; COc1ccc
    c(OC)c1C(=O)N[CH](C)B(O)O; B(C(C)NC(=O)c
    1c(cccc1OC)OC)(O)O; O=C(c1c(OC)cccc1OC)N
    C(B(O)O)C    		 [(1S)-1-{[(2,6-DIMETHOXYPHENYL)CARBONYL]AMINO}ETHYL]BORONIC ACID
    20026 EWB
    ZINC000198343719    		 4 C16 H19 B N O4 InChI=1S/C16H19BNO4/c1-12
    (17(20,21)22)18-16(19)15-
    10-6-5-9-14(15)11-13-7-3-
    2-4-8-13/h2-10,12,20-22H,
    11H2,1H3,(H,18,19)/q-1/t1
    2-/m1/s1;
    KXUAFLYMMJHXHZ-GFCCVEGCSA-N    		 C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B-](O)(O)
    O; O=C(c1ccccc1Cc2ccccc2)NC([B-](O)(O)O)
    C; [B-]([C@@H](C)NC(=O)c1ccccc1Cc2ccccc2
    )(O)(O)O; C[C@@H](NC(=O)c1ccccc1Cc2ccccc
    2)[B-](O)(O)O; [B-](C(C)NC(=O)c1ccccc1Cc
    2ccccc2)(O)(O)O    		 [(1S)-1-{[(2-benzylphenyl)carbonyl]amino}ethyl](trihydroxy)borate(1-)
    20027 EWC 0 C10 H14 N5 O9 P InChI=1S/C10H14N5O9P/c11-
    8-12-6(17)10(14-8)7(18)13
    -9(19)15(10)5-1-3(16)4(24
    -5)2-23-25(20,21)22/h3-5,
    16H,1-2H2,(H,13,18,19)(H2
    ,20,21,22)(H3,11,12,14,17
    )/t3-,4+,5+,10+/m0/s1;
    YZGJDNWNYOGONM-XPCBYELVSA-N    		 NC1=NC(=O)[C]2(N1)N([CH]3C[CH](O)[CH](CO
    [P](O)(O)=O)O3)C(=O)NC2=O; C1C(C(OC1N2C(
    =O)NC(=O)C23C(=O)N=C(N3)N)COP(=O)(O)O)O;
    NC1=NC(=O)[C@@]2(N1)N([C@H]3C[C@H](O)[C
    @@H](CO[P](O)(O)=O)O3)C(=O)NC2=O; C1[C@@
    H]([C@H](O[C@H]1N2C(=O)NC(=O)[C@@]23C(=O
    )N=C(N3)N)COP(=O)(O)O)O    		 [(2~{R},3~{S},5~{R})-5-[(5~{S})-7-azanyl-2,4,9-tris(oxidanylidene)-1,3,6,8-tetrazaspiro[4.4]non-7-en-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    20028 EWD 4 C16 H12 N2 O3 InChI=1S/C16H12N2O3/c19-1
    6(20)14-8-11(12-9-17-18-1
    0-12)6-7-15(14)21-13-4-2-
    1-3-5-13/h1-10H,(H,17,18)
    (H,19,20);
    GTIPHUDSAYUQQM-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2C(=O)O)c3c[nH]nc3; c
    1(cc(c(cc1)Oc2ccccc2)C(O)=O)c3cnnc3; OC(
    =O)c1cc(ccc1Oc2ccccc2)c3c[nH]nc3    		 2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid
    20029 EWE 4 C19 H23 N5 O6 P InChI=1S/C19H22N5O6P/c1-1
    1-18(25)15(13(8-21-11)10-
    30-31(27,28)29)9-23-24-19
    (26)16(20)6-12-7-22-17-5-
    3-2-4-14(12)17/h2-5,7-9,1
    6,22,25H,6,10,20H2,1H3,(H
    ,24,26)(H2,27,28,29)/p+1/
    b23-9+/t16-/m0/s1;
    NHNIWQSLLUSOSI-ZLAIJAOWSA-O    		 Cc1ncc(CO[P](O)(O)=O)c(\C=N\NC(=O)[C@@H]
    ([NH3+])Cc2c[nH]c3ccccc23)c1O; Cc1c(c(c(
    cn1)COP(=O)(O)O)C=NNC(=O)C(Cc2c[nH]c3c2c
    ccc3)[NH3+])O; Cc1c(c(c(cn1)COP(=O)(O)O)
    /C=N/NC(=O)[C@H](Cc2c[nH]c3c2cccc3)[NH3+
    ])O; Cc1ncc(CO[P](O)(O)=O)c(C=NNC(=O)[CH
    ]([NH3+])Cc2c[nH]c3ccccc23)c1O    		 [(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium
    20030 EWF
    ZINC000036924388    		 1 C8 H10 N2 O2 S InChI=1S/C8H10N2O2S/c9-13
    (11,12)10-6-5-7-3-1-2-4-8
    (7)10/h1-4H,5-6H2,(H2,9,1
    1,12);
    IWPJHISUYDXHGJ-UHFFFAOYSA-N    		 c1ccc2c(c1)CCN2S(=O)(=O)N; N[S](=O)(=O)N
    1CCc2ccccc12    		 2,3-dihydroindole-1-sulfonamide;
    indoline-1-sulfonamide
    20031 EWG
    CHEMBL4214963
    ZINC000004294283    		 4 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-10
    (14)8-3-1-2-7(4-8)9-5-11-
    12-6-9/h1-6H,(H,11,12)(H,
    13,14);
    BXSUQWZHUHROLP-UHFFFAOYSA-N    		 c1(cnnc1)c2cc(C(O)=O)ccc2; c1cc(cc(c1)C(
    =O)O)c2c[nH]nc2; OC(=O)c1cccc(c1)c2c[nH]
    nc2    		 3-(1H-pyrazol-4-yl)benzoic acid
    20032 EWH
    CHEMBL3883384    		 1 C24 H26 Cl N7 O InChI=1S/C24H26ClN7O/c1-3
    -22(33)28-20-6-4-5-7-21(2
    0)29-23-19(25)16-26-24(30
    -23)27-17-8-10-18(11-9-17
    )32-14-12-31(2)13-15-32/h
    3-11,16H,1,12-15H2,2H3,(H
    ,28,33)(H2,26,27,29,30);
    SCMLGVPMSXTUNC-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)Nc4cccc
    c4NC(=O)C=C)Cl; CN1CCN(CC1)c2ccc(Nc3ncc(
    Cl)c(Nc4ccccc4NC(=O)C=C)n3)cc2    		 ~{N}-[2-[[5-chloranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;
    SM1-71
    20033 EWJ
    CHEMBL4218738    		 2 C20 H13 F N2 O3 InChI=1S/C20H13FN2O3/c21-
    19-17(11-22-23-19)14-6-8-
    18(16(10-14)20(24)25)26-1
    5-7-5-12-3-1-2-4-13(12)9-
    15/h1-11H,(H,22,23)(H,24,
    25);
    DLVKEINOBWQQLX-UHFFFAOYSA-N    		 c1ccc2cc(ccc2c1)Oc3ccc(cc3C(=O)O)c4c[nH]
    nc4F; OC(=O)c1cc(ccc1Oc2ccc3ccccc3c2)c4c
    [nH]nc4F; c3cccc4cc(Oc1ccc(cc1C(O)=O)c2c
    nnc2F)ccc34    		 5-(3-fluoro-1H-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]benzoic acid
    20034 EWK
    CHEMBL4562350    		 3 C22 H19 N3 O S2 InChI=1S/C22H19N3OS2/c23-
    22-25-19-11-10-18(12-20(1
    9)28-22)27-14-16-6-8-17(9
    -7-16)21(26)24-13-15-4-2-
    1-3-5-15/h1-12H,13-14H2,(
    H2,23,25)(H,24,26);
    SHIMUUKQGMXWNC-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2ccc(cc2)CSc3ccc4c(c3)
    sc(n4)N; Nc1sc2cc(SCc3ccc(cc3)C(=O)NCc4c
    cccc4)ccc2n1    		 4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide
    20035 EWL
    CHEMBL150961    		 4 C16 H19 N5 O2 InChI=1S/C16H19N5O2/c1-2-
    3-9-23-15-19-13(17)12-14(
    20-15)21(16(22)18-12)10-1
    1-7-5-4-6-8-11/h4-8H,2-3,
    9-10H2,1H3,(H,18,22)(H2,1
    7,19,20);
    HEKGNUXGYUZNHH-UHFFFAOYSA-N    		 CCCCOc1nc(c2c(n1)N(C(=O)N2)Cc3ccccc3)N;
    CCCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1    		 6-azanyl-2-butoxy-9-(phenylmethyl)-7H-purin-8-one
    20036 EWM
    CHEMBL8755
    ZINC000042764482    		 4 C16 H29 N O3 InChI=1S/C16H29NO3/c1-2-3
    -4-5-6-7-8-9-10-11-15(18)
    17-14-12-13-20-16(14)19/h
    14H,2-13H2,1H3,(H,17,18)/
    t14-/m0/s1;
    WILLZMOKUUPJSL-AWEZNQCLSA-N    		 O=C(CCCCCCCCCCC)NC1CCOC1=O; CCCCCCCCCCCC
    (=O)NC1CCOC1=O; CCCCCCCCCCCC(=O)N[CH]1CC
    OC1=O; CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O    		 N-[(3S)-2-oxooxolan-3-yl]dodecanamide
    20037 EWN
    CHEMBL4468672    		 1 C21 H21 F N2 O4 InChI=1S/C21H21FN2O4/c1-1
    2(2)7-15-10-27-19-9-14(22
    )4-5-17(19)24(15)21(26)13
    -3-6-18-16(8-13)23-20(25)
    11-28-18/h3-6,8-9,12,15H,
    7,10-11H2,1-2H3,(H,23,25)
    /t15-/m0/s1;
    CERMKIOTMWNAGM-HNNXBMFYSA-N    		 CC(C)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC
    (=O)Nc4c3; CC(C)C[C@H]1COc2cc(F)ccc2N1C(
    =O)c3ccc4OCC(=O)Nc4c3; CC(C)CC1COc2cc(cc
    c2N1C(=O)c3ccc4c(c3)NC(=O)CO4)F; CC(C)C[
    C@H]1COc2cc(ccc2N1C(=O)c3ccc4c(c3)NC(=O)
    CO4)F    		 6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
    20038 EWO
    ZINC000005886621    		 1 C12 H12 F N3 InChI=1S/C12H12FN3/c13-9-
    3-1-8(2-4-9)11-12-10(5-6-
    14-11)15-7-16-12/h1-4,7,1
    1,14H,5-6H2,(H,15,16)/t11
    -/m1/s1;
    ORABCGATFDOVFL-LLVKDONJSA-N    		 c1cc(ccc1C2c3c([nH]cn3)CCN2)F; c1cc(ccc1
    [C@@H]2c3c([nH]cn3)CCN2)F; Fc1ccc(cc1)[C
    H]2NCCc3[nH]cnc23; Fc1ccc(cc1)[C@H]2NCCc
    3[nH]cnc23    		 (4R)-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
    20039 EWQ
    CHEMBL493173
    ZINC000040955907    		 4 C13 H15 N O3 InChI=1S/C13H15NO3/c1-8-5
    -12(15)14(2)13-10(8)6-9(1
    6-3)7-11(13)17-4/h5-7H,1-
    4H3;
    BYYQQWLTZFBHIQ-UHFFFAOYSA-N    		 O=C2C=C(c1c(c(OC)cc(OC)c1)N2C)C; COc1cc(
    OC)c2N(C)C(=O)C=C(C)c2c1; CC1=CC(=O)N(c2
    c1cc(cc2OC)OC)C    		 6,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
    20040 EWR
    CHEMBL4297530
    DB13115    		 3 C25 H29 N O4 S InChI=1S/C25H29NO4S/c1-4-
    29-24(25(27)28)17-19-6-10
    -21(11-7-19)30-16-15-26-1
    8(2)5-14-23(26)20-8-12-22
    (31-3)13-9-20/h5-14,24H,4
    ,15-17H2,1-3H3,(H,27,28)/
    t24-/m0/s1;
    MRWFZSLZNUJVQW-DEOSSOPVSA-N    		 CCO[CH](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3
    )cc1)C(O)=O; CCOC(Cc1ccc(cc1)OCCn2c(ccc2
    c3ccc(cc3)SC)C)C(=O)O; CCO[C@@H](Cc1ccc(
    OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O; CC
    O[C@@H](Cc1ccc(cc1)OCCn2c(ccc2c3ccc(cc3)
    SC)C)C(=O)O    		 (2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
    20041 EWS 2 C21 H22 Br Cl N3 O InChI=1S/C21H21BrClN3O/c2
    2-14-3-6-20-18(10-14)19(1
    2-25-20)21(27)26-16-7-8-2
    4-17(11-16)9-13-1-4-15(23
    )5-2-13/h1-6,10,12,16-17,
    24-25H,7-9,11H2,(H,26,27)
    /p+1/t16-,17+/m0/s1;
    GGXKHDYKPGTZBA-DLBZAZTESA-O    		 Clc1ccc(C[CH]2C[CH](CC[NH2+]2)NC(=O)c3c[
    nH]c4ccc(Br)cc34)cc1; C3(NC(=O)c1c2cc(cc
    c2nc1)Br)CC([NH2+]CC3)Cc4ccc(cc4)Cl; c1c
    c(ccc1CC2CC(CC[NH2+]2)NC(=O)c3c[nH]c4c3c
    c(cc4)Br)Cl; c1cc(ccc1C[C@@H]2C[C@H](CC[
    NH2+]2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl; Cl
    c1ccc(C[C@@H]2C[C@H](CC[NH2+]2)NC(=O)c3c
    [nH]c4ccc(Br)cc34)cc1    		 (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium
    20042 EWT
    CHEMBL4458858    		 4 C15 H11 Cl2 N3 O S InChI=1S/C15H11Cl2N3OS/c1
    6-10-3-1-8(5-11(10)17)7-1
    9-14(21)9-2-4-12-13(6-9)2
    2-15(18)20-12/h1-6H,7H2,(
    H2,18,20)(H,19,21);
    JOBYYAUGFMYSBN-UHFFFAOYSA-N    		 c1cc(c(cc1CNC(=O)c2ccc3c(c2)sc(n3)N)Cl)C
    l; Nc1sc2cc(ccc2n1)C(=O)NCc3ccc(Cl)c(Cl)
    c3    		 2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
    20043 EWU
    CHEMBL210884
    ZINC000003938690    		 4 C15 H17 N5 O3 InChI=1S/C15H17N5O3/c1-22
    -7-8-23-14-18-12(16)11-13
    (19-14)20(15(21)17-11)9-1
    0-5-3-2-4-6-10/h2-6H,7-9H
    2,1H3,(H,17,21)(H2,16,18,
    19);
    YYCDGEZXHXHLGW-UHFFFAOYSA-N    		 COCCOc1nc(c2c(n1)N(C(=O)N2)Cc3ccccc3)N;
    COCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1    		 6-azanyl-2-(2-methoxyethoxy)-9-(phenylmethyl)-7H-purin-8-one
    20044 EWV
    CHEMBL1197637
    ZINC000006017816    		 0 C20 H18 N O4 InChI=1S/C20H18NO4/c1-22-
    18-8-13-5-6-21-10-15-12(3
    -4-17-20(15)25-11-24-17)7
    -16(21)14(13)9-19(18)23-2
    /h3-4,7-10H,5-6,11H2,1-2H
    3/q+1;
    FPJQGFLUORYYPE-UHFFFAOYSA-N    		 COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)O
    CO5; COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2
    cc1OC; c2c5ccc1OCOc1c5c[n+]3CCc4c(c23)cc
    (c(c4)OC)OC    		 Epiberberine;
    8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium
    20045 EWW
    CHEMBL2443194
    ZINC000096940231    		 3 C13 H12 Cl N3 O4 S2 InChI=1S/C13H12ClN3O4S2/c
    1-7-4-12(19)17-13(16-7)22
    -6-10(18)8-2-3-11(9(14)5-
    8)23(15,20)21/h2-5H,6H2,1
    H3,(H2,15,20,21)(H,16,17,
    19);
    JGNLEKQOGRGZBT-UHFFFAOYSA-N    		 CC1=CC(=O)NC(=N1)SCC(=O)c2ccc(c(Cl)c2)[S
    ](N)(=O)=O; CC1=CC(=O)NC(=N1)SCC(=O)c2cc
    c(c(c2)Cl)S(=O)(=O)N; O=C2C=C(N=C(SCC(=O
    )c1ccc(c(Cl)c1)S(=O)(=O)N)N2)C    		 2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
    20046 EWX 4 C14 H16 N6 O3 InChI=1S/C14H16N6O3/c1-22
    -5-6-23-13-18-11(15)10-12
    (19-13)20(14(21)17-10)8-9
    -3-2-4-16-7-9/h2-4,7H,5-6
    ,8H2,1H3,(H,17,21)(H2,15,
    18,19);
    XWTNEKDECZWUJX-UHFFFAOYSA-N    		 COCCOc1nc(N)c2NC(=O)N(Cc3cccnc3)c2n1; CO
    CCOc1nc(c2c(n1)N(C(=O)N2)Cc3cccnc3)N    		 6-azanyl-2-(2-methoxyethoxy)-9-(pyridin-3-ylmethyl)-7H-purin-8-one
    20047 EWY
    CHEMBL2443195
    ZINC000096940232    		 1 C13 H13 N3 O4 S2 InChI=1S/C13H13N3O4S2/c1-
    8-5-12(18)16-13(15-8)21-7
    -11(17)9-3-2-4-10(6-9)22(
    14,19)20/h2-6H,7H2,1H3,(H
    2,14,19,20)(H,15,16,18);
    NYRNFJQJOXIJHL-UHFFFAOYSA-N    		 O=C2C=C(N=C(SCC(=O)c1cccc(c1)S(=O)(=O)N)
    N2)C; CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)
    S(=O)(=O)N; CC1=CC(=O)NC(=N1)SCC(=O)c2cc
    cc(c2)[S](N)(=O)=O    		 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
    20048 EWZ
    CHEMBL2010993
    ZINC000084602488    		 1 C16 H18 Cl N3 O4 S2 InChI=1S/C16H18ClN3O4S2/c
    1-16(2,3)13-7-14(22)20-15
    (19-13)25-8-11(21)9-4-5-1
    0(17)12(6-9)26(18,23)24/h
    4-7H,8H2,1-3H3,(H2,18,23,
    24)(H,19,20,22);
    RKXYDIJRXKLZIZ-UHFFFAOYSA-N    		 CC(C)(C)C1=CC(=O)NC(=N1)SCC(=O)c2ccc(Cl)
    c(c2)[S](N)(=O)=O; CC(C)(C)C1=CC(=O)NC(=
    N1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl; O=C2
    C=C(N=C(SCC(=O)c1ccc(Cl)c(c1)S(=O)(=O)N)
    N2)C(C)(C)C    		 5-{[(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide
    20049 EX0
    CHEMBL5183721    		 4 C26 H29 F N8 O InChI=1S/C26H29FN8O/c1-3-
    36-26-31-23(28)22-25(32-2
    6)35(24(30-22)18-8-19(27)
    11-29-10-18)13-17-6-4-16(
    5-7-17)12-34-15-20-9-21(3
    4)14-33(20)2/h4-8,10-11,2
    0-21H,3,9,12-15H2,1-2H3,(
    H2,28,31,32)/t20-,21-/m0/
    s1;
    NHZSWKDFGUWVJJ-SFTDATJTSA-N    		 CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc
    (cc4)CN5C[C@@H]6C[C@H]5CN6C)N; CCOc1nc(N
    )c2nc(n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc
    3)c2n1)c6cncc(F)c6; CCOc1nc(c2c(n1)n(c(n
    2)c3cc(cnc3)F)Cc4ccc(cc4)CN5CC6CC5CN6C)N
    ; CCOc1nc(N)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]
    4CN5C)cc3)c2n1)c6cncc(F)c6    		 2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
    20050 EX1 1 C33 H42 N8 O3 InChI=1S/C33H42N8O3/c1-22
    (2)41-27-9-7-6-8-25(27)32
    (43)38(4)28-21-34-33(36-3
    0(28)41)35-26-11-10-23(20
    -29(26)44-5)31(42)40-14-1
    2-24(13-15-40)39-18-16-37
    (3)17-19-39/h6-11,20-22,2
    4H,12-19H2,1-5H3,(H,34,35
    ,36);
    MARFRTLFUBVKOT-UHFFFAOYSA-N    		 CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(
    cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C; C1(C
    CN(CC1)C(=O)c2ccc(c(OC)c2)Nc5nc3c(N(C(=O
    )c4c(N3C(C)C)cccc4)C)cn5)N6CCN(CC6)C; CO
    c1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C(C)C
    )c3n2)C(=O)N5CCC(CC5)N6CCN(C)CC6    		 2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    20051 EX3
    CHEMBL5196933    		 4 C27 H30 F N7 O InChI=1S/C27H30FN7O/c1-4-
    36-27-30-17(2)24-26(32-27
    )35(25(31-24)20-9-21(28)1
    2-29-11-20)14-19-7-5-18(6
    -8-19)13-34-16-22-10-23(3
    4)15-33(22)3/h5-9,11-12,2
    2-23H,4,10,13-16H2,1-3H3/
    t22-,23-/m0/s1;
    RIJUCCOLHSAZPO-GOTSBHOMSA-N    		 CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc
    (cc4)CN5C[C@@H]6C[C@H]5CN6C)C; CCOc1nc(C
    )c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c
    2n1)c6cncc(F)c6; CCOc1nc(c2c(n1)n(c(n2)c
    3cc(cnc3)F)Cc4ccc(cc4)CN5CC6CC5CN6C)C; C
    COc1nc(C)c2nc(n(Cc3ccc(CN4C[C@@H]5C[C@H]
    4CN5C)cc3)c2n1)c6cncc(F)c6    		 2-ethoxy-8-(5-fluoranylpyridin-3-yl)-6-methyl-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purine
    20052 EX4
    CHEMBL4128457    		 1 C29 H33 F4 N7 O InChI=1S/C29H33F4N7O/c1-1
    8-14-24(41)37-26-25(18)28
    (35-17-34-26)39-10-6-19(7
    -11-39)27-36-23(16-40(27)
    13-12-38-8-2-3-9-38)20-4-
    5-22(30)21(15-20)29(31,32
    )33/h4-5,15-19H,2-3,6-14H
    2,1H3,(H,34,35,37,41)/t18
    -/m1/s1;
    XIYKGCYSJCRNDN-GOSISDBHSA-N    		 C[CH]1CC(=O)Nc2ncnc(N3CCC(CC3)c4nc(cn4CC
    N5CCCC5)c6ccc(F)c(c6)C(F)(F)F)c12; c2c(c
    1ccc(F)c(c1)C(F)(F)F)nc(n2CCN3CCCC3)C4CC
    N(CC4)c6ncnc5NC(=O)CC(C)c56; CC1CC(=O)Nc
    2c1c(ncn2)N3CCC(CC3)c4nc(cn4CCN5CCCC5)c6
    ccc(c(c6)C(F)(F)F)F; C[C@@H]1CC(=O)Nc2nc
    nc(N3CCC(CC3)c4nc(cn4CCN5CCCC5)c6ccc(F)c
    (c6)C(F)(F)F)c12; C[C@@H]1CC(=O)Nc2c1c(n
    cn2)N3CCC(CC3)c4nc(cn4CCN5CCCC5)c6ccc(c(
    c6)C(F)(F)F)F    		 (5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
    20053 EX5
    CHEMBL524485
    ZINC000040424181    		 2 C24 H28 N2 O6 InChI=1S/C24H28N2O6/c1-5-
    23-10-13(21(28)30-4)19-24
    (6-7-26(22(23)24)11-18-20
    (23)32-18)14-8-17(31-12(2
    )27)16(29-3)9-15(14)25-19
    /h8-9,18,20,22,25H,5-7,10
    -11H2,1-4H3/t18-,20-,22-,
    23+,24-/m0/s1;
    ZWUDUCJVIQMXIN-YOQJOLSQSA-N    		 CCC12CC(=C3C4(C1N(CC4)CC5C2O5)c6cc(c(cc6
    N3)OC)OC(=O)C)C(=O)OC; CC[C@@]12CC(=C3Nc
    4cc(OC)c(OC(C)=O)cc4[C@@]35CCN(C[C@@H]6O
    [C@H]16)[C@@H]25)C(=O)OC; CC[C@]12CC(=C3
    [C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)c6cc
    (c(cc6N3)OC)OC(=O)C)C(=O)OC; CC[C]12CC(=
    C3Nc4cc(OC)c(OC(C)=O)cc4[C]35CCN(C[CH]6O
    [CH]16)[CH]25)C(=O)OC    		 Jerantinine B
    20054 EX6
    CHEMBL5188380    		 2 C27 H28 Cl2 N2 O4 InChI=1S/C27H28Cl2N2O4/c2
    8-21-11-20(12-22(29)14-21
    )25(16-32)35-24-7-4-10-31
    (26(24)17-5-2-1-3-6-17)15
    -19-9-8-18(27(33)34)13-23
    (19)30/h1-3,5-6,8-9,11-14
    ,24-26,32H,4,7,10,15-16,3
    0H2,(H,33,34)/t24-,25+,26
    -/m0/s1;
    WIHIMICVVOCQNM-NXCFDTQHSA-N    		 c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3N)C(=O)O)OC
    (CO)c4cc(cc(c4)Cl)Cl; Nc1cc(ccc1CN2CCC[C
    H](O[CH](CO)c3cc(Cl)cc(Cl)c3)[CH]2c4cccc
    c4)C(O)=O; Nc1cc(ccc1CN2CCC[C@H](O[C@H](
    CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c4ccccc4)C(O)
    =O; c1ccc(cc1)[C@H]2[C@H](CCCN2Cc3ccc(cc
    3N)C(=O)O)O[C@H](CO)c4cc(cc(c4)Cl)Cl; Cl
    c1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2N)C
    (=O)O)C1c1ccccc1    		 3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid
    20055 EX7
    CHEMBL4094974    		 2 C15 H13 Cl N2 O InChI=1S/C15H13ClN2O/c16-
    11-4-1-3-10(9-11)7-8-14-1
    7-12-5-2-6-13(19)15(12)18
    -14/h1-6,9,19H,7-8H2,(H,1
    7,18);
    OTJBWWCEPHZWEI-UHFFFAOYSA-N    		 Oc1cccc2nc(CCc3cccc(Cl)c3)[nH]c12; c2c(c
    3nc(CCc1cc(ccc1)Cl)nc3cc2)O; c1cc(cc(c1)
    Cl)CCc2[nH]c3c(n2)cccc3O    		 2-[2-(3-chlorophenyl)ethyl]-1H-benzimidazol-7-ol;
    2-(3-chlorophenethyl)-1H-benzo[d]imidazol-4-ol
    20056 EX8 0 C5 H8 F N O3 InChI=1S/C5H8FNO3/c6-3-2(
    8)1-7-4(3)5(9)10/h2-4,7-8
    H,1H2,(H,9,10)/t2-,3-,4-/
    m0/s1;
    YKUGAOZPOJCILK-HZLVTQRSSA-N    		 C1C(C(C(N1)C(=O)O)F)O; C1[C@@H]([C@@H]([
    C@H](N1)C(=O)O)F)O; O[CH]1CN[CH]([CH]1F)
    C(O)=O; O[C@H]1CN[C@@H]([C@H]1F)C(O)=O    		 (2~{R},3~{R},4~{S})-3-fluoranyl-4-oxidanyl-pyrrolidine-2-carbaldehyde
    20057 EX9 4 C27 H33 F N6 O2 S InChI=1S/C27H33FN6O2S/c1-
    33(2)16-3-17-37(35,36)32-
    21-8-10-22(11-9-21)34-18-
    31-25(19-4-6-20(28)7-5-19
    )26(34)23-12-14-29-27-24(
    23)13-15-30-27/h4-7,12-15
    ,18,21-22,32H,3,8-11,16-1
    7H2,1-2H3,(H,29,30)/t21-,
    22+;
    MGIRTYSYARWCQY-SZPZYZBQSA-N    		 CN(C)CCC[S](=O)(=O)N[C@H]1CC[C@H](CC1)n2
    cnc(c3ccc(F)cc3)c2c4ccnc5[nH]ccc45; CN(C
    )CCCS(=O)(=O)NC1CCC(CC1)n2cnc(c2c3ccnc4c
    3cc[nH]4)c5ccc(cc5)F; CN(C)CCC[S](=O)(=O
    )N[CH]1CC[CH](CC1)n2cnc(c3ccc(F)cc3)c2c4
    ccnc5[nH]ccc45    		 3-(dimethylamino)-~{N}-[4-[4-(4-fluorophenyl)-5-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]propane-1-sulfonamide
    20058 EXA 0 C17 H27 N4 O9 P InChI=1S/C17H27N4O9P/c1-9
    -14(22)13(11(7-20-9)8-30-
    31(27,28)29)15(21-10(2)16
    (23)24)19-6-4-3-5-12(18)1
    7(25)26/h7,12,15,19,22H,3
    -6,8,18H2,1-2H3,(H,23,24)
    (H,25,26)(H2,27,28,29)/b2
    1-10+/t12-,15+/m0/s1;
    AIKQXQJRQAGCPQ-GRNKCENMSA-N    		 Cc1ncc(CO[P](O)(O)=O)c([CH](NCCCC[CH](N)
    C(O)=O)N=C(C)C(O)=O)c1O; Cc1c(c(c(cn1)CO
    P(=O)(O)O)C(NCCCCC(C(=O)O)N)N=C(C)C(=O)O
    )O; Oc1c(C(\N=C(/C)C(=O)O)NCCCCC(N)C(=O)
    O)c(cnc1C)COP(=O)(O)O; Cc1ncc(CO[P](O)(O
    )=O)c([C@H](NCCCC[C@H](N)C(O)=O)N=C(C)C(
    O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)[C@H]
    (NCCCC[C@@H](C(=O)O)N)/N=C(\C)/C(=O)O)O    		 N~6~-[(R)-[(E)-(1-carboxyethylidene)amino]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl]-L-lysine
    20059 EXB
    CHEMBL3133889
    ZINC000000194295    		 1 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c13-1
    0(14)5-6-12-7-11-8-3-1-2-
    4-9(8)12/h1-4,7H,5-6H2,(H
    ,13,14);
    XKGRXBQGCQJOHQ-UHFFFAOYSA-N    		 OC(=O)CCn1cnc2ccccc12; O=C(O)CCn1c2ccccc
    2nc1; c1ccc2c(c1)ncn2CCC(=O)O    		 3-(1H-benzimidazol-1-yl)propanoic acid
    20060 EXC 0 C21 H26 N4 O9 P InChI=1S/C21H27N4O9P/c1-2
    0(2)10-5-12-14(6-11(10)21
    (3,4)25(20)28)33-15-8-24(
    19(27)23-18(15)22-12)17-7
    -13(26)16(34-17)9-32-35(2
    9,30)31/h5-6,8,13,16-17,2
    6,28H,7,9H2,1-4H3,(H,22,2
    3,27)(H2,29,30,31)/t13-,1
    6+,17+/m0/s1;
    LNDMWSVZTMCXNG-IAOVAPTHSA-N    		 CC1(c2cc3c(cc2C(N1[O])(C)C)OC4=CN(C(=O)N
    =C4N3)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O
    )O)C; CC1(C)N([O])C(C)(C)c2cc3OC4=CN([C@
    H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5)C(=O
    )N=C4Nc3cc12; CC1(C)N([O])C(C)(C)c2cc3OC
    4=CN([CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5)
    C(=O)N=C4Nc3cc12; O=P(O)(O)OCC5OC(N4C(=O
    )N=C2C(Oc1cc3c(cc1N2)C(N(O)C3(C)C)(C)C)=
    C4)CC5O; CC1(c2cc3c(cc2C(N1[O])(C)C)OC4=
    CN(C(=O)N=C4N3)C5CC(C(O5)COP(=O)(O)O)O)C    		 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-8-hydroxy-7,7,9,9-tetramethyl-7,8,9,11-tetrahydropyrimido[4',5' :5,6][1,4]oxazino[2,3-f]isoindol-2(3H)-one radical;
    nitroxide spin-labeled nucleotide C-spin
    20061 EXD
    CHEMBL4078742
    ZINC000076214064    		 2 C8 H5 F3 N2 O InChI=1S/C8H5F3N2O/c9-8(1
    0,11)7-12-4-2-1-3-5(14)6(
    4)13-7/h1-3,14H,(H,12,13);
    LHFTYTVRWFFRAR-UHFFFAOYSA-N    		 Oc1cccc2nc([nH]c12)C(F)(F)F; c1c(c2nc(C(
    F)(F)F)nc2cc1)O; c1cc2c(c(c1)O)[nH]c(n2)
    C(F)(F)F    		 2-(trifluoromethyl)-1H-benzimidazol-7-ol
    20062 EXE 4 C24 H31 F N4 O4 S InChI=1S/C24H31FN4O4S/c1-
    13-20(34-12-27-13)16-8-6-
    15(7-9-16)10-26-22(32)19-
    18(25)17(31)11-29(19)23(3
    3)21(24(3,4)5)28-14(2)30/
    h6-9,12,17-19,21,31H,10-1
    1H2,1-5H3,(H,26,32)(H,28,
    30)/t17-,18+,19-,21+/m0/s
    1;
    MNNVXLLCYGGFOQ-YOUFYPILSA-N    		 CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@@H](F)[C
    @H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C;
    Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3[C@@H]
    ([C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O)
    F; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C(C(CN3C
    (=O)C(C(C)(C)C)NC(=O)C)O)F; CC(=O)N[CH](
    C(=O)N1C[CH](O)[CH](F)[CH]1C(=O)NCc2ccc(
    cc2)c3scnc3C)C(C)(C)C    		 (2~{R},3~{S},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    20063 EXF
    CHEMBL4634922    		 4 C20 H25 F2 N7 O2 InChI=1S/C20H25F2N7O2/c1-
    11(2)26-14-7-16(27-18-13(
    21)10-29-17(28-18)5-6-25-
    29)23-8-12(14)19(30)24-9-
    15(22)20(3,4)31/h5-8,10-1
    1,15,31H,9H2,1-4H3,(H,24,
    30)(H2,23,26,27,28)/t15-/
    m1/s1;
    SNCZIVUNTWOQAF-OAHLLOKOSA-N    		 CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[C
    @@H](F)C(C)(C)O; CC(C)Nc1cc(ncc1C(=O)NC[
    C@H](C(C)(C)O)F)Nc2c(cn3c(n2)ccn3)F; CC(
    C)Nc1cc(ncc1C(=O)NCC(C(C)(C)O)F)Nc2c(cn3
    c(n2)ccn3)F; CC(C)Nc1cc(Nc2nc3ccnn3cc2F)
    ncc1C(=O)NC[CH](F)C(C)(C)O    		 N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide
    20064 EXG
    CHEMBL4096768
    ZINC000038435336    		 2 C13 H11 N3 InChI=1S/C13H11N3/c1-2-5-
    11(6-3-1)9-16-10-15-13-12
    (16)7-4-8-14-13/h1-8,10H,
    9H2;
    AHFFRONGQSRICB-UHFFFAOYSA-N    		 c1(ccccc1)Cn3c2cccnc2nc3; c1ccc(cc1)Cn2c
    nc3c2cccn3; C(n1cnc2ncccc12)c3ccccc3    		 1-benzyl-1H-imidazo[4,5-b]pyridine
    20065 EXH 4 C24 H31 F N4 O4 S InChI=1S/C24H31FN4O4S/c1-
    13-20(34-12-27-13)16-8-6-
    15(7-9-16)10-26-22(32)19-
    18(25)17(31)11-29(19)23(3
    3)21(24(3,4)5)28-14(2)30/
    h6-9,12,17-19,21,31H,10-1
    1H2,1-5H3,(H,26,32)(H,28,
    30)/t17-,18-,19-,21+/m0/s
    1;
    MNNVXLLCYGGFOQ-VNYTWHDVSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3[C@H](
    [C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O)F
    ; CC(=O)N[C@H](C(=O)N1C[C@H](O)[C@H](F)[
    C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C;
    Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C(C(CN3C(=
    O)C(C(C)(C)C)NC(=O)C)O)F; CC(=O)N[CH](C(
    =O)N1C[CH](O)[CH](F)[CH]1C(=O)NCc2ccc(cc
    2)c3scnc3C)C(C)(C)C    		 (2~{R},3~{R},4~{S})-1-[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]-3-fluoranyl-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    20066 EXI
    CHEMBL3586661
    ZINC000261076577    		 9 C17 H25 N5 InChI=1S/C17H25N5/c1-13-8
    -15(21-17(18)9-13)5-4-14-
    10-16(12-20-11-14)22(3)7-
    6-19-2/h8-12,19H,4-7H2,1-
    3H3,(H2,18,21);
    BAILAIZRWKFZJT-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCNC; CNCC
    N(C)c1cncc(CCc2cc(C)cc(N)n2)c1    		 N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2-dimethylethane-1,2-diamine
    20067 EXJ 4 C15 H13 Cl N6 O InChI=1S/C15H13ClN6O/c1-9
    -7-13(23)22-15(18-9)20-14
    (21-22)19-12(5-6-17)10-3-
    2-4-11(16)8-10/h2-4,8,12H
    ,5,7H2,1H3,(H,19,21)/t12-
    /m1/s1;
    NHMPMHHRMRFBHQ-GFCCVEGCSA-N    		 CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)C
    l; CC1=Nc2nc(N[CH](CC#N)c3cccc(Cl)c3)nn2
    C(=O)C1; CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl
    )c3)nn2C(=O)C1; C1(C)=Nc3n(C(C1)=O)nc(NC
    (CC#N)c2cc(Cl)ccc2)n3; CC1=Nc2nc(nn2C(=O
    )C1)N[C@H](CC#N)c3cccc(c3)Cl    		 (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile
    20068 EXL
    CHEMBL504816
    ZINC000000039101    		 1 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-14
    -7-8(6-10(13)12(15)16)9-4
    -2-3-5-11(9)14/h2-5,7,10H
    ,6,13H2,1H3,(H,15,16)/t10
    -/m0/s1;
    ZADWXFSZEAPBJS-JTQLQIEISA-N    		 Cn1cc(C[C@H](N)C(O)=O)c2ccccc12; Cn1cc(C
    [CH](N)C(O)=O)c2ccccc12; Cn1cc(c2c1cccc2
    )CC(C(=O)O)N; Cn1cc(c2c1cccc2)C[C@@H](C(
    =O)O)N    		 1-Methyl-L-tryptophan;
    (2S)-2-azanyl-3-(1-methylindol-3-yl)propanoic acid
    20069 EXM
    CHEMBL1200374
    DB00990
    ZINC000003973334    		 1 C20 H24 O2 InChI=1S/C20H24O2/c1-12-1
    0-14-15-4-5-18(22)20(15,3
    )9-7-16(14)19(2)8-6-13(21
    )11-17(12)19/h6,8,11,14-1
    6H,1,4-5,7,9-10H2,2-3H3/t
    14-,15-,16-,19+,20-/m0/s1;
    BFYIZQONLCFLEV-DAELLWKTSA-N    		 CC12CCC3C(C1CCC2=O)CC(=C)C4=CC(=O)C=CC34
    C; O=C2C=C1\C(=C)CC3C(C1(C=C2)C)CCC4(C(=
    O)CCC34)C; C[C@]12CC[C@H]3[C@H]([C@@H]1C
    CC2=O)CC(=C)C4=CC(=O)C=C[C@]34C; C[C]12C
    C[CH]3[CH](CC(=C)C4=CC(=O)C=C[C]34C)[CH]
    1CCC2=O; C[C@]12CC[C@H]3[C@@H](CC(=C)C4=
    CC(=O)C=C[C@]34C)[C@@H]1CCC2=O    		 (8alpha,10alpha,13alpha)-6-methylideneandrosta-1,4-diene-3,17-dione;
    Exemestane;
    aromasin
    20070 EXN 2 C20 H21 N2 O InChI=1S/C20H20N2O/c1-3-2
    2-18-9-6-14(13-21-2)11-17
    (18)16-8-7-15(12-19(16)22
    )20-5-4-10-23-20/h4-12,21
    H,3,13H2,1-2H3/p+1;
    UTFNBBWDJPFLJT-UHFFFAOYSA-O    		 CCn1c2ccc(cc2c3c1cc(cc3)c4ccco4)C[NH2+]C
    ; CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4occ
    c4    		 [9-ethyl-7-(furan-2-yl)carbazol-3-yl]methyl-methyl-azanium
    20071 EXO 1 C7 H12 O4 InChI=1S/C7H12O4/c1-3-2-4
    (8)6(10)7(11)5(3)9/h4-11H
    ,1-2H2/t4-,5-,6+,7+/m1/s1;
    DRZDCPGIBPDBFY-JWXFUTCRSA-N    		 C=C1C[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O;
    O[C@@H]1CC(=C)[C@@H](O)[C@H](O)[C@H]1O;
    OC1CC(=C)/C(O)C(O)C1O; O[CH]1CC(=C)[CH](
    O)[CH](O)[CH]1O; C=C1CC(C(C(C1O)O)O)O    		 (1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL
    20072 EXP 1 C13 H12 Br N5 O InChI=1S/C13H12BrN5O/c1-8
    -5-11(20)19-13(16-8)17-12
    (18-19)15-7-9-3-2-4-10(14
    )6-9/h2-4,6H,5,7H2,1H3,(H
    ,15,18);
    NONMKRIVUVFGSW-UHFFFAOYSA-N    		 c12nc(nn1C(CC(C)=N2)=O)NCc3cc(ccc3)Br; C
    C1=Nc2nc(nn2C(=O)C1)NCc3cccc(c3)Br; CC1=
    Nc2nc(NCc3cccc(Br)c3)nn2C(=O)C1    		 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
    20073 EXQ 4 C21 H23 N2 S InChI=1S/C21H22N2S/c1-4-2
    3-19-8-5-15(12-22-3)10-18
    (19)17-7-6-16(11-20(17)23
    )21-9-14(2)13-24-21/h5-11
    ,13,22H,4,12H2,1-3H3/p+1;
    JGJSOWKZKLYSTB-UHFFFAOYSA-O    		 CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4scc(C
    )c4; CCn1c2ccc(cc2c3c1cc(cc3)c4cc(cs4)C)
    C[NH2+]C    		 [9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium
    20074 EXR
    ZINC000000403160    		 1 C11 H11 N O2 S InChI=1S/C11H11NO2S/c12-9
    (11(13)14)5-7-6-15-10-4-2
    -1-3-8(7)10/h1-4,6,9H,5,1
    2H2,(H,13,14)/t9-/m1/s1;
    GAUUPDQWKHTCAX-SECBINFHSA-N    		 c1ccc2c(c1)c(cs2)CC(C(=O)O)N; c1ccc2c(c1
    )c(cs2)C[C@H](C(=O)O)N; N[CH](Cc1csc2ccc
    cc12)C(O)=O; N[C@H](Cc1csc2ccccc12)C(O)=
    O    		 (2R)-2-azanyl-3-(1-benzothiophen-3-yl)propanoic acid;
    3-(3-Benzothienyl)-D-alanine
    20075 EXS
    CHEMBL4077924    		 2 C15 H21 N3 O4 InChI=1S/C15H21N3O4/c1-15
    (2,8-19)13(21)14(22)16-7-
    6-11-17-9-4-3-5-10(20)12(
    9)18-11/h3-5,13,19-21H,6-
    8H2,1-2H3,(H,16,22)(H,17,
    18)/t13-/m0/s1;
    SKIDJNQZVCDYIE-ZDUSSCGKSA-N    		 CC(C)(CO)[CH](O)C(=O)NCCc1[nH]c2c(O)cccc
    2n1; CC(C)(CO)C(C(=O)NCCc1[nH]c2c(n1)ccc
    c2O)O; CC(C)(CO)[C@H](C(=O)NCCc1[nH]c2c(
    n1)cccc2O)O; CC(C)(CO)[C@@H](O)C(=O)NCCc
    1[nH]c2c(O)cccc2n1; c2(nc1c(cccc1O)n2)CC
    NC(=O)C(C(C)(C)CO)O    		 (2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide
    20076 EXT
    ZINC000058638428    		 10 C10 H16 N2 O9 P2 InChI=1S/C10H16N2O9P2/c1-
    7-10(13)9(5-11-2-3-20-22(
    14,15)16)8(4-12-7)6-21-23
    (17,18)19/h4-5,13H,2-3,6H
    2,1H3,(H2,14,15,16)(H2,17
    ,18,19)/b11-5+;
    AKRAFIXJWODRLT-VZUCSPMQSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=NCCO[P](O)(O)=O
    )c1O; O=P(O)(O)OCc1cnc(c(O)c1/C=N/CCOP(=
    O)(O)O)C; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/
    CCOP(=O)(O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O
    )C=NCCOP(=O)(O)O)O    		 {5-hydroxy-6-methyl-4-[(E)-{[2-(phosphonooxy)ethyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate
    20077 EXU
    CHEMBL1767
    ZINC000100034211    		 8 C8 H10 N4 O3 InChI=1S/C8H10N4O3/c1-10-
    4-5(9-7(10)14)11(2)8(15)1
    2(3)6(4)13/h1-3H3,(H,9,14
    );
    BYXCFUMGEBZDDI-UHFFFAOYSA-N    		 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C; CN1C(=O
    )N(C)C2=C(N(C)C(=O)N2)C1=O    		 1,3,7-trimethyl-9H-purine-2,6,8-trione
    20078 EXV
    CHEMBL4102188    		 1 C19 H18 N2 O3 InChI=1S/C19H18N2O3/c22-1
    6-9-3-8-15-17(16)21-18(20
    -15)14-7-2-6-13(14)11-4-1
    -5-12(10-11)19(23)24/h1,3
    -5,8-10,13-14,22H,2,6-7H2
    ,(H,20,21)(H,23,24)/t13-,
    14+/m1/s1;
    HDENXLNFCHSDIF-KGLIPLIRSA-N    		 c1cc(cc(c1)C(=O)O)[C@H]2CCC[C@@H]2c3[nH]
    c4c(n3)cccc4O; OC(=O)c1cccc(c1)[CH]2CCC[
    CH]2c3[nH]c4c(O)cccc4n3; c1(cccc(c1)C2C(
    CCC2)c3nc4c(n3)cccc4O)C(=O)O; c1cc(cc(c1
    )C(=O)O)C2CCCC2c3[nH]c4c(n3)cccc4O; OC(=
    O)c1cccc(c1)[C@H]2CCC[C@@H]2c3[nH]c4c(O)
    cccc4n3    		 3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid
    20079 EXW 2 C20 H31 F InChI=1S/C20H31F/c1-14(2)
    17-11-12-20(5)13-19(21)16
    (4)8-6-7-15(3)9-10-18(17)
    20/h7,17-18H,1,6,8-13H2,2
    -5H3/b15-7?,19-16-/t17-,1
    8+,20+/m0/s1;
    WCSSNSDHTDBDFK-PWWCRXLASA-N    		 CC(=C)[CH]1CC[C]2(C)CC(=C(C)CCC=C(C)CC[C
    H]12)F; CC(=C)[C@@H]1CC[C@]2(C)C\C(=C(/C
    )CC\C=C(C)/CC[C@H]12)F; CC1=CCCC(=C(CC2(
    CCC(C2CC1)C(=C)C)C)F)C; CC1=CCCC(=C(C[C@
    ]2(CC[C@H]([C@H]2CC1)C(=C)C)C)F)C    		 2-fluoro-3,7,18-dolabellatriene
    20080 EXX
    ZINC000098208849    		 1 C12 H10 Br4 N2 O3 InChI=1S/C12H10Br4N2O3/c1
    3-7-8(14)10(16)12-11(9(7)
    15)17-3-18(12)6-1-4(20)5(
    2-19)21-6/h3-6,19-20H,1-2
    H2/t4-,5+,6+/m0/s1;
    VQNVMWNZONLRRO-KVQBGUIXSA-N    		 c1nc2c(n1C3CC(C(O3)CO)O)c(c(c(c2Br)Br)Br
    )Br; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)
    O)c(c(c(c2Br)Br)Br)Br; Brc3c1c(ncn1C2OC(
    C(O)C2)CO)c(Br)c(Br)c3Br; OC[CH]1O[CH](C
    [CH]1O)n2cnc3c(Br)c(Br)c(Br)c(Br)c23; OC
    [C@H]1O[C@H](C[C@@H]1O)n2cnc3c(Br)c(Br)c
    (Br)c(Br)c23    		 4,5,6,7-tetrabromo-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1H-benzimidazole;
    Tetrabromo-Deoxyribofuranosyl-Benzimidazole
    20081 EXY
    ZINC000024982732    		 2 C8 H15 N O3 InChI=1S/C8H15NO3/c9-7(8(
    10)11)4-2-1-3-6-5-12-6/h6
    -7H,1-5,9H2,(H,10,11)/t6-
    ,7+/m1/s1;
    VESDHWISIJZIDY-RQJHMYQMSA-N    		 N[CH](CCCC[CH]1CO1)C(O)=O; N[C@@H](CCCC[
    C@@H]1CO1)C(O)=O; O=C(O)C(N)CCCCC1OC1; C
    1C(O1)CCCCC(C(=O)O)N; C1[C@H](O1)CCCC[C@
    @H](C(=O)O)N    		 6-[(2R)-oxiran-2-yl]-L-norleucine;
    (2S)-2-amino-7,8-epoxy octanoic acid
    20082 EXZ
    CHEMBL5181639    		 2 C28 H29 Cl2 N O4 InChI=1S/C28H29Cl2NO4/c1-
    18-12-20(28(33)34)9-10-21
    (18)16-31-11-5-8-25(27(31
    )19-6-3-2-4-7-19)35-26(17
    -32)22-13-23(29)15-24(30)
    14-22/h2-4,6-7,9-10,12-15
    ,25-27,32H,5,8,11,16-17H2
    ,1H3,(H,33,34)/t25-,26+,2
    7-/m0/s1;
    LDDUQMRGLDFGEB-VJGNERBWSA-N    		 Cc1cc(ccc1CN2CCC[C@@H]([C@@H]2c3ccccc3)O
    [C@H](CO)c4cc(cc(c4)Cl)Cl)C(=O)O; Cc1cc(
    ccc1CN2CCC[CH](O[CH](CO)c3cc(Cl)cc(Cl)c3
    )[CH]2c4ccccc4)C(O)=O; Cc1cc(ccc1CN2CCC[
    C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c
    4ccccc4)C(O)=O; Cc1cc(ccc1CN2CCCC(C2c3cc
    ccc3)OC(CO)c4cc(cc(c4)Cl)Cl)C(=O)O; Clc1
    cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2C)C(=
    O)O)C1c1ccccc1    		 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-methylbenzoic acid
    20083 EY0
    ZINC000141949902    		 1 C21 H24 F3 N5 O5 S InChI=1S/C21H24F3N5O5S/c1
    -9(2)29-18-14(16(30)27(5)
    19(29)32)13(17(31)28-7-20
    (4,33)8-34-28)12(35-18)6-
    11-10(3)25-26-15(11)21(22
    ,23)24/h9,33H,6-8H2,1-5H3
    ,(H,25,26)/t20-/m1/s1;
    PRNXOFBDXNTIFG-HXUWFJFHSA-N    		 Cc1c(c(n[nH]1)C(F)(F)F)Cc2c(c3c(s2)N(C(=
    O)N(C3=O)C)C(C)C)C(=O)N4CC(CO4)(C)O; CC(
    C)N1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)[nH]nc3C
    (F)(F)F)c2C(=O)N4C[C](C)(O)CO4; Cc1c(c(n
    [nH]1)C(F)(F)F)Cc2c(c3c(s2)N(C(=O)N(C3=O
    )C)C(C)C)C(=O)N4C[C@@](CO4)(C)O; CC(C)N1
    C(=O)N(C)C(=O)c2c1sc(Cc3c(C)[nH]nc3C(F)(
    F)F)c2C(=O)N4C[C@@](C)(O)CO4    		 3-methyl-5-[[(4~{R})-4-methyl-4-oxidanyl-1,2-oxazolidin-2-yl]carbonyl]-6-[[5-methyl-3-(trifluoromethyl)-1~{H}-pyrazol-4-yl]methyl]-1-propan-2-yl-thieno[2,3-d]pyrimidine-2,4-dione
    20084 EY1 2 C20 H24 N4 O S InChI=1S/C20H24N4OS/c25-1
    8(11-26-19-21-12-22-24-19
    )23-17-3-1-16(2-4-17)20-8
    -13-5-14(9-20)7-15(6-13)1
    0-20/h1-4,12-15H,5-11H2,(
    H,23,25)(H,21,22,24)/t13-
    ,14+,15-,20-;
    UUKXOVBCMOZQNC-PVGDPBLGSA-N    		 O=C(CSc1[nH]cnn1)Nc2ccc(cc2)C34CC5CC(CC(
    C5)C3)C4; c1cc(ccc1C24CC3CC(CC(C2)C3)C4)
    NC(=O)CSc5nncn5; c1cc(ccc1C23CC4CC(C2)CC
    (C4)C3)NC(=O)CSc5[nH]cnn5    		 2-[(4H-1,2,4-triazol-3-yl)sulfanyl]-N-{4-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]phenyl}acetamide
    20085 EY2 2 C16 H18 Br N2 InChI=1S/C16H17BrN2/c1-3-
    19-15-7-4-11(10-18-2)8-14
    (15)13-6-5-12(17)9-16(13)
    19/h4-9,18H,3,10H2,1-2H3/
    p+1;
    DQOAWXHGKIOTNR-UHFFFAOYSA-O    		 CCn1c2ccc(cc2c3c1cc(cc3)Br)C[NH2+]C; CCn
    1c2ccc(C[NH2+]C)cc2c3ccc(Br)cc13    		 (7-bromanyl-9-ethyl-carbazol-3-yl)methyl-methyl-azanium
    20086 EY3
    ZINC000039089918    		 1 C11 H13 N O InChI=1S/C11H13NO/c1-8(2)
    13-10-3-4-11-9(7-10)5-6-1
    2-11/h3-8,12H,1-2H3;
    VKHXUUUFVWIWHH-UHFFFAOYSA-N    		 CC(C)Oc1ccc2[nH]ccc2c1; CC(C)Oc1ccc2c(c1
    )cc[nH]2    		 5-propan-2-yloxy-1H-indole
    20087 EY4
    CHEMBL190279
    DB11371
    ZINC000004081122    		 17 C21 H32 O3 InChI=1S/C21H32O3/c1-12(2
    2)16-6-7-17-15-5-4-13-10-
    14(23)8-9-20(13,2)19(15)1
    8(24)11-21(16,17)3/h13-17
    ,19,23H,4-11H2,1-3H3/t13-
    ,14+,15-,16+,17-,19+,20-,
    21+/m0/s1;
    DUHUCHOQIDJXAT-OLVMNOGESA-N    		 CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O
    )C)C; C32(C4C(CC1(C(CCC1C4CCC2CC(CC3)O)C
    (=O)C)C)=O)C; CC(=O)[C@H]1CC[C@H]2[C@@H]
    3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C
    [C@]12C; CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(
    =O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C
    4)O)C)C; CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C
    [CH](O)CC[C]4(C)[CH]3C(=O)C[C]12C    		 (3a,5a)-3-Hydroxypregnane-11,20-dione;
    alphaxalone
    20088 EY5
    ZINC000087493168    		 1 C36 H65 N O12 InChI=1S/C36H65NO12/c1-13
    -25-19(4)28(39)20(5)27(38
    )17(2)15-36(10,44)32(49-3
    4-29(40)24(37(11)12)14-18
    (3)45-34)21(6)30(22(7)33(
    42)47-25)48-26-16-35(9,43
    )31(41)23(8)46-26/h17-26,
    28-32,34,39-41,43-44H,13-
    16H2,1-12H3/t17-,18-,19+,
    20+,21+,22-,23+,24+,25-,2
    6+,28+,29-,30+,31+,32-,34
    +,35-,36-/m1/s1;
    CLQUUOKNEOQBSW-KEGKUKQHSA-N    		 O=C3OC(CC)C(C)C(O)C(C(=O)C(C)CC(O)(C)C(O
    C1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(O)(C
    2)C)C)C3C)C)C; CCC1C(C(C(C(=O)C(CC(C(C(C
    (C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)O)C)OC3
    C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)C; CC[CH]
    1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(O)[CH](
    O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[
    CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C)C(=O)[
    CH](C)[CH](O)[CH]1C; CC[C@H]1OC(=O)[C@H]
    (C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C
    @H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C
    )C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H]
    (C)C(=O)[C@H](C)[C@@H](O)[C@H]1C; CC[C@@
    H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@
    ]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[
    C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O
    [C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(
    C)O)C)C)O)C    		 Erythromycin D
    20089 EY6
    ZINC000075772208    		 1 C10 H10 F N O InChI=1S/C10H10FNO/c11-4-
    6-13-9-1-2-10-8(7-9)3-5-1
    2-10/h1-3,5,7,12H,4,6H2;
    VRTAUTLAOMSHHQ-UHFFFAOYSA-N    		 c1cc2c(cc[nH]2)cc1OCCF; FCCOc1ccc2[nH]cc
    c2c1    		 5-(2-fluoranylethoxy)-1H-indole
    20090 EY7
    CHEMBL1416133
    ZINC000001443899    		 4 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-17
    -12-10(6-7-11(15)16)13-8-
    4-2-3-5-9(8)14-12/h2-5H,6
    -7H2,1H3,(H,15,16);
    CTIQZKAWWUSNIN-UHFFFAOYSA-N    		 COc1nc2ccccc2nc1CCC(O)=O; COc1c(nc2ccccc
    2n1)CCC(=O)O; OC(=O)CCc2c(nc1c(cccc1)n2)
    OC    		 3-(3-methoxyquinoxalin-2-yl)propanoic acid
    20091 EY8
    CHEMBL4532472    		 1 C18 H16 F N3 O6 S InChI=1S/C18H16FN3O6S/c19
    -11-2-3-14-16(6-11)27-7-1
    2(9-29(20,25)26)22(14)18(
    24)10-1-4-15-13(5-10)21-1
    7(23)8-28-15/h1-6,12H,7-9
    H2,(H,21,23)(H2,20,25,26)
    /t12-/m1/s1;
    FDWPXNLUFQNWMH-GFCCVEGCSA-N    		 c1cc2c(cc1C(=O)N3c4ccc(cc4OCC3CS(=O)(=O)
    N)F)NC(=O)CO2; N[S](=O)(=O)C[CH]1COc2cc(
    F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3; N[S](=O
    )(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c3ccc4OC
    C(=O)Nc4c3; c1cc2c(cc1C(=O)N3c4ccc(cc4OC
    [C@@H]3CS(=O)(=O)N)F)NC(=O)CO2    		 [(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
    20092 EY9
    ZINC000038584157    		 2 C11 H13 N O2 InChI=1S/C11H13NO2/c1-13-
    6-7-14-10-2-3-11-9(8-10)4
    -5-12-11/h2-5,8,12H,6-7H2
    ,1H3;
    FPLAYGBHGUOPLD-UHFFFAOYSA-N    		 COCCOc1ccc2c(c1)cc[nH]2; COCCOc1ccc2[nH]
    ccc2c1    		 5-(2-methoxyethoxy)-1H-indole
    20093 EYA
    CHEMBL4204982
    ZINC000004218402    		 1 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-14
    -10(6-7-11(15)16)13-9-5-3
    -2-4-8(9)12(14)17/h2-5H,6
    -7H2,1H3,(H,15,16);
    UXGWMRNLTMHSST-UHFFFAOYSA-N    		 CN1C(=Nc2ccccc2C1=O)CCC(O)=O; C=1(N(C)C(
    =O)c2c(N=1)cccc2)CCC(O)=O; CN1C(=Nc2cccc
    c2C1=O)CCC(=O)O    		 3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
    20094 EYB 2 C19 H20 N3 O InChI=1S/C19H19N3O/c1-3-2
    2-18-7-4-13(10-20-2)8-17(
    18)16-6-5-14(9-19(16)22)1
    5-11-21-23-12-15/h4-9,11-
    12,20H,3,10H2,1-2H3/p+1;
    VHUKHTBOFRYGOK-UHFFFAOYSA-O    		 CCn1c2ccc(cc2c3c1cc(cc3)c4cnoc4)C[NH2+]C
    ; CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4con
    c4    		 [9-ethyl-7-(1,2-oxazol-4-yl)carbazol-3-yl]methyl-methyl-azanium
    20095 EYC
    ZINC000584905541    		 3 C18 H14 Cl2 N2 O8 S2 InChI=1S/C18H14Cl2N2O8S2/
    c19-9-17(23)21-13-5-3-11(
    15(7-13)31(25,26)27)1-2-1
    2-4-6-14(22-18(24)10-20)8
    -16(12)32(28,29)30/h3-8H,
    9-10H2,(H,21,23)(H,22,24)
    (H,25,26,27)(H,28,29,30);
    KKVZAHKPXRPKDH-UHFFFAOYSA-N    		 c1cc(c(cc1NC(=O)CCl)S(=O)(=O)O)C#Cc2ccc(
    cc2S(=O)(=O)O)NC(=O)CCl; O=C(CCl)Nc2ccc(
    C#Cc1c(cc(cc1)NC(=O)CCl)S(=O)(=O)O)c(c2)
    S(O)(=O)=O; O[S](=O)(=O)c1cc(NC(=O)CCl)c
    cc1C#Cc2ccc(NC(=O)CCl)cc2[S](O)(=O)=O    		 2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid}
    20096 EYE 2 C21 H23 N2 S InChI=1S/C21H22N2S/c1-4-2
    3-19-9-6-15(13-22-3)11-18
    (19)17-8-7-16(12-20(17)23
    )21-10-5-14(2)24-21/h5-12
    ,22H,4,13H2,1-3H3/p+1;
    AYQRLKNUUZAQQN-UHFFFAOYSA-O    		 CCn1c2ccc(cc2c3c1cc(cc3)c4ccc(s4)C)C[NH2
    +]C; CCn1c2ccc(C[NH2+]C)cc2c3ccc(cc13)c4
    sc(C)cc4    		 [9-ethyl-7-(5-methylthiophen-2-yl)carbazol-3-yl]methyl-methyl-azanium
    20097 EYF 1 C16 H15 N3 O3 InChI=1S/C16H15N3O3/c1-22
    -14-4-2-3-11(7-14)10-19-6
    -5-12-8-13(16(20)18-21)9-
    17-15(12)19/h2-9,21H,10H2
    ,1H3,(H,18,20);
    CUMWZHBISABRRE-UHFFFAOYSA-N    		 COc1cccc(c1)Cn2ccc3c2ncc(c3)C(=O)NO; COc
    1cccc(Cn2ccc3cc(cnc23)C(=O)NO)c1    		 1-[(3-methoxyphenyl)methyl]-~{N}-oxidanyl-pyrrolo[2,3-b]pyridine-5-carboxamide
    20098 EYG
    ZINC000103540875    		 0 C16 H21 N3 O5 S InChI=1S/C16H21N3O5S/c1-2
    5-7-6-13(17)16(24)18-12(1
    5(23)19(16)9-14(21)22)8-1
    0-2-4-11(20)5-3-10/h2-5,8
    ,13,18,20,24H,6-7,9,17H2,
    1H3,(H,21,22)/b12-8-/t13-
    ,16-/m1/s1;
    AMSPVJMTHMWJGL-UHQRNEECSA-N    		 CSCC[C@@H](N)[C@@]1(O)NC(=C/c2ccc(O)cc2)
    \C(=O)N1CC(O)=O; CSCCC(C1(NC(=Cc2ccc(cc2
    )O)C(=O)N1CC(=O)O)O)N; CSCC[CH](N)[C]1(O
    )NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O; O=C(O)
    CN1C(=O)/C(NC1(O)C(N)CCSC)=C/c2ccc(O)cc2
    ; CSCCC([C@]1(N/C(=C\c2ccc(cc2)O)/C(=O)N
    1CC(=O)O)O)N    		 {(2R,4Z)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-2-hydroxy-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazolidin-1-yl}acetic acid;
    CHROMOPHORE (MET-TYR-GLY)
    20099 EYH
    CHEMBL3653231
    ZINC000169705372    		 1 C28 H27 Cl2 N5 O3 InChI=1S/C28H27Cl2N5O3/c1
    -14(2)34-24-22(32-25(34)2
    0-13-31-28(38-6)33-26(20)
    37-5)27(36)35(21-12-18(30
    )8-7-15(21)3)23(24)19-10-
    9-17(29)11-16(19)4/h7-14,
    23H,1-6H3/t23-/m0/s1;
    XBJHBEQDHSREQB-QHCPKHFHSA-N    		 COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(C
    l)cc4C)c3n2C(C)C)c5cc(Cl)ccc5C; Cc1ccc(c
    c1N2C(c3c(nc(n3C(C)C)c4cnc(nc4OC)OC)C2=O
    )c5ccc(cc5C)Cl)Cl; Cc1ccc(cc1N2[C@H](c3c
    (nc(n3C(C)C)c4cnc(nc4OC)OC)C2=O)c5ccc(cc
    5C)Cl)Cl; COc1ncc(c(OC)n1)c2nc3C(=O)N([C
    @@H](c4ccc(Cl)cc4C)c3n2C(C)C)c5cc(Cl)ccc
    5C    		 (4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
    20100 EYI 4 C22 H21 F N4 InChI=1S/C22H21FN4/c23-16
    -8-6-15(7-9-16)20-21(18-1
    0-12-24-22-19(18)11-13-25
    -22)27(14-26-20)17-4-2-1-
    3-5-17/h6-14,17H,1-5H2,(H
    ,24,25);
    CPDVWRAEVIUDHW-UHFFFAOYSA-N    		 c1cc(ccc1c2c(n(cn2)C3CCCCC3)c4ccnc5c4cc[
    nH]5)F; Fc1ccc(cc1)c2ncn(C3CCCCC3)c2c4cc
    nc5[nH]ccc45    		 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine
    20101 EYJ
    CHEMBL4203995
    ZINC000000253409    		 1 C10 H9 N O2 S InChI=1S/C10H9NO2S/c12-10
    (13)6-5-9-11-7-3-1-2-4-8(
    7)14-9/h1-4H,5-6H2,(H,12,
    13);
    WHNQTHDJEZTVHS-UHFFFAOYSA-N    		 OC(=O)CCc1sc2ccccc2n1; C(Cc1sc2c(n1)cccc
    2)C(O)=O; c1ccc2c(c1)nc(s2)CCC(=O)O    		 3-(1,3-benzothiazol-2-yl)propanoic acid
    20102 EYK
    CHEMBL242080
    DB07726
    ZINC000000388085    		 5 C10 H14 O2 InChI=1S/C10H14O2/c1-10(2
    ,3)8-6-7(11)4-5-9(8)12/h4
    -6,11-12H,1-3H3;
    BGNXCDMCOKJUMV-UHFFFAOYSA-N    		 CC(C)(C)c1cc(O)ccc1O; CC(C)(C)c1cc(ccc1O
    )O; Oc1ccc(O)cc1C(C)(C)C    		 2-tert-butylbenzene-1,4-diol
    20103 EYL 1 C15 H13 N3 O2 InChI=1S/C15H13N3O2/c19-1
    5(17-20)13-6-8-16-14-12(1
    3)7-9-18(14)10-11-4-2-1-3
    -5-11/h1-9,20H,10H2,(H,17
    ,19);
    XLDKAVMMWVKIBY-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2ccc3c2nccc3C(=O)NO; ONC(=O)
    c1ccnc2n(Cc3ccccc3)ccc12    		 ~{N}-oxidanyl-1-(phenylmethyl)pyrrolo[2,3-b]pyridine-4-carboxamide
    20104 EYM
    CHEMBL4068652
    ZINC000001674125    		 1 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-14
    -10-5-3-2-4-8(10)13-9(12(
    14)17)6-7-11(15)16/h2-5H,
    6-7H2,1H3,(H,15,16);
    JIXBAXULUJSRDR-UHFFFAOYSA-N    		 CN1C(=O)C(=Nc2ccccc12)CCC(O)=O; c2ccc1c(
    N=C(C(=O)N1C)CCC(O)=O)c2; CN1c2ccccc2N=C
    (C1=O)CCC(=O)O    		 3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
    20105 EYN
    CHEMBL4555842    		 1 C24 H26 F N3 O5 InChI=1S/C24H26FN3O5/c1-1
    3(2)6-15-8-19-21(10-17(15
    )25)32-11-16(9-22(29)26-3
    )28(19)24(31)14-4-5-20-18
    (7-14)27-23(30)12-33-20/h
    4-5,7-8,10,13,16H,6,9,11-
    12H2,1-3H3,(H,26,29)(H,27
    ,30)/t16-/m0/s1;
    OUCNRPREOGLYEL-INIZCTEOSA-N    		 CC(C)Cc1cc2c(cc1F)OCC(N2C(=O)c3ccc4c(c3)
    NC(=O)CO4)CC(=O)NC; CNC(=O)C[C@H]1COc2cc
    (F)c(CC(C)C)cc2N1C(=O)c3ccc4OCC(=O)Nc4c3
    ; CC(C)Cc1cc2c(cc1F)OC[C@@H](N2C(=O)c3cc
    c4c(c3)NC(=O)CO4)CC(=O)NC; CNC(=O)C[CH]1
    COc2cc(F)c(CC(C)C)cc2N1C(=O)c3ccc4OCC(=O
    )Nc4c3    		 2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
    20106 EYO
    CHEMBL156289
    ZINC000003861363    		 2 C10 H20 O5 InChI=1S/C10H20O5/c1-2-12
    -5-6-14-9-10-15-8-7-13-4-
    3-11-1/h1-10H2;
    VFTFKUDGYRBSAL-UHFFFAOYSA-N    		 C1COCCOCCOCCOCCO1 1,4,7,10,13-pentaoxacyclopentadecane
    20107 EYP
    CHEMBL4215676
    ZINC000002361477    		 1 C14 H12 N2 O4 S2 InChI=1S/C14H12N2O4S2/c17
    -13(18)3-1-11-15-7-5-8-10
    (6-9(7)21-11)22-12(16-8)2
    -4-14(19)20/h5-6H,1-4H2,(
    H,17,18)(H,19,20);
    RNLHVOCFLIRTNO-UHFFFAOYSA-N    		 OC(=O)CCc1sc2cc3sc(CCC(O)=O)nc3cc2n1; OC
    (CCc3sc2c(cc1c(sc(CCC(O)=O)n1)c2)n3)=O;
    c1c2c(cc3c1nc(s3)CCC(=O)O)sc(n2)CCC(=O)O    		 3,3'-(benzo[1,2-d:5,4-d']bis[1,3]thiazole-2,6-diyl)dipropanoic acid
    20108 EYQ
    CHEMBL4588587    		 2 C25 H31 N7 O2 InChI=1S/C25H31N7O2/c1-15
    -13-27-25(30-24(34)17-7-8
    -17)29-21(15)19-14-26-22-
    18(19)5-4-6-20(22)28-23(3
    3)16(2)32-11-9-31(3)10-12
    -32/h4-6,13-14,16-17,26H,
    7-12H2,1-3H3,(H,28,33)(H,
    27,29,30,34)/t16-/m1/s1;
    IMKONRLYDLGQAV-MRXNPFEDSA-N    		 C[CH](N1CCN(C)CC1)C(=O)Nc2cccc3c2[nH]cc3
    c4nc(NC(=O)C5CC5)ncc4C; C[C@@H](N1CCN(C)
    CC1)C(=O)Nc2cccc3c2[nH]cc3c4nc(NC(=O)C5C
    C5)ncc4C; Cc1cnc(nc1c2c[nH]c3c2cccc3NC(=
    O)C(C)N4CCN(CC4)C)NC(=O)C5CC5; Cc1cnc(nc
    1c2c[nH]c3c2cccc3NC(=O)[C@@H](C)N4CCN(CC
    4)C)NC(=O)C5CC5    		 ~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide
    20109 EYR 1 C40 H68 InChI=1S/C40H68/c1-11-34(
    4)20-13-22-36(6)24-15-26-
    38(8)28-17-30-40(10)32-18
    -31-39(9)29-16-27-37(7)25
    -14-23-35(5)21-12-19-33(2
    )3/h19,22-23,26-27,30-31,
    34H,11-18,20-21,24-25,28-
    29,32H2,1-10H3/b35-23+,36
    -22+,37-27+,38-26+,39-31+
    ,40-30+/t34-/m1/s1;
    NNAMSNGZQLVMQY-GAPQENEMSA-N    		 CC[C@@H](C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(
    \C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC
    =C(C)C; CC[CH](C)CCC=C(C)CCC=C(C)CCC=C(C
    )CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C; CC[C
    @@H](C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\
    C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C; CC
    C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=
    C(C)CCC=C(C)CCC=C(C)C    		 (6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{R})-2,6,10,14,18,22,26,30-octamethyldotriaconta-2,6,10,14,18,22,26-heptaene
    20110 EYS 0 C3 H8 N O S Se InChI=1S/C3H7NOSSe/c4-3(1
    -5)2-6-7/h1,3,7H,2,4H2/p+
    1/t3-/m1/s1;
    PDOVELCMNLDTQU-GSVOUGTGSA-O    		 C([C@@H](C=O)[NH3+])S[SeH]; [NH3+][CH](C
    S[SeH])C=O; O=CC([NH3+])CS[SeH]; C(C(C=O
    )[NH3+])S[SeH]; [NH3+][C@@H](CS[SeH])C=O    		 S-SELANYLCYSTEINAL
    20111 EYT 1 C24 H26 B Br N8 O10 P S InChI=1S/C24H26BBrN8O10PS
    /c26-11-1-2-12(39-5-3-15(
    35)33-24-29-4-6-46-24)17-
    16(11)13(7-27)42-25(17)43
    -19-14(8-40-45(36,37)38)4
    1-23(20(19)44-25)34-10-32
    -18-21(28)30-9-31-22(18)3
    4/h1-2,4,6,9-10,13-14,19-
    20,23H,3,5,7-8,27H2,(H2,2
    8,30,31)(H,29,33,35)(H2,3
    6,37,38)/q-1/t13-,14-,19-
    ,20-,23-,25+/m1/s1;
    WVJYJHILOSTTGL-NCOZZQORSA-N    		 NC[CH]1O[B-]2(O[CH]3[CH](CO[P](O)(O)=O)O
    [CH]([CH]3O2)n4cnc5c(N)ncnc45)c6c(OCCC(=
    O)Nc7sccn7)ccc(Br)c16; [B-]12(c3c(ccc(c3
    C(O1)CN)Br)OCCC(=O)Nc4nccs4)OC5C(OC(C5O2
    )n6cnc7c6ncnc7N)COP(=O)(O)O; [B-]12(c3c(
    ccc(c3[C@H](O1)CN)Br)OCCC(=O)Nc4nccs4)O[
    C@@H]5[C@H](O[C@H]([C@@H]5O2)n6cnc7c6ncn
    c7N)COP(=O)(O)O; NC[C@H]1O[B-]2(O[C@@H]3
    [C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4
    cnc5c(N)ncnc45)c6c(OCCC(=O)Nc7sccn7)ccc(
    Br)c16    		 [(1~{R},5~{S},6~{R},8~{R},9'~{S})-9'-(aminomethyl)-8-(6-aminopurin-9-yl)-2'-bromanyl-5'-[3-oxidanylidene-3-(1,3-thiazol-2-ylamino)propoxy]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methyl dihydrogen phosphate
    20112 EYV
    CHEMBL4212057
    ZINC000004204714    		 1 C9 H7 N O2 S InChI=1S/C9H7NO2S/c11-9(1
    2)5-8-10-6-3-1-2-4-7(6)13
    -8/h1-4H,5H2,(H,11,12);
    ZOAYQTSFMDZTQA-UHFFFAOYSA-N    		 C(C(O)=O)c2sc1c(cccc1)n2; OC(=O)Cc1sc2cc
    ccc2n1; c1ccc2c(c1)nc(s2)CC(=O)O    		 (1,3-benzothiazol-2-yl)acetic acid
    20113 EYW 4 C14 H24 N4 O2 S InChI=1S/C14H24N4O2S/c19-
    12(16-9-5-6-15-7-9)4-2-1-
    3-11-13-10(8-21-11)17-14(
    20)18-13/h9-11,13,15H,1-8
    H2,(H,16,19)(H2,17,18,20)
    /t9-,10+,11+,13+/m1/s1;
    QSMYOZNFIUDGEL-BLFANLJRSA-N    		 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N
    [C@@H]3CCNC3; O=C(CCCC[CH]1SC[CH]2NC(=O)
    N[CH]12)N[CH]3CCNC3; C1CNCC1NC(=O)CCCCC2
    C3C(CS2)NC(=O)N3; C1CNC[C@@H]1NC(=O)CCCC
    [C@H]2[C@@H]3[C@H](CS2)NC(=O)N3    		 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[(3~{R})-pyrrolidin-3-yl]pentanamide
    20114 EYY
    CHEMBL4218506
    ZINC000001654190    		 1 C12 H11 N O2 InChI=1S/C12H11NO2/c14-12
    (15)8-7-10-6-5-9-3-1-2-4-
    11(9)13-10/h1-6H,7-8H2,(H
    ,14,15);
    PBXJDATXARPDPW-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(n2)CCC(=O)O; OC(=O)CCc1cc
    c2ccccc2n1; C(C(O)=O)Cc2ccc1ccccc1n2    		 3-(quinolin-2-yl)propanoic acid
    20115 EYZ 0 C16 H22 N2 O5 S InChI=1S/C16H22N2O5S/c17-
    12(15(20)21)8-4-5-9-18-14
    (19)10-13(16(22)23)24-11-
    6-2-1-3-7-11/h1-3,6-7,12-
    13H,4-5,8-10,17H2,(H,18,1
    9)(H,20,21)(H,22,23)/t12-
    ,13+/m0/s1;
    QDDHZGDHQAFAAF-QWHCGFSZSA-N    		 N[C@@H](CCCCNC(=O)C[C@@H](Sc1ccccc1)C(O)
    =O)C(O)=O; c1ccc(cc1)SC(CC(=O)NCCCCC(C(=
    O)O)N)C(=O)O; N[CH](CCCCNC(=O)C[CH](Sc1c
    cccc1)C(O)=O)C(O)=O; c1ccc(cc1)S[C@H](CC
    (=O)NCCCC[C@@H](C(=O)O)N)C(=O)O    		 (2~{S})-2-azanyl-6-[[(3~{R})-4-oxidanyl-4-oxidanylidene-3-phenylsulfanyl-butanoyl]amino]hexanoic acid
    20116 EZ1
    CHEMBL4164747    		 2 C9 H11 N O2 S Se InChI=1S/C9H11NO2SSe/c1-2
    -7-14-9-5-3-8(4-6-9)13(10
    ,11)12/h2-6H,1,7H2,(H2,10
    ,11,12);
    KMBXWUNECGFGKU-UHFFFAOYSA-N    		 C=CC[Se]c1ccc(cc1)S(=O)(=O)N; c1c(ccc(c1
    )[Se]C[C@H]=C)S(N)(=O)=O; N[S](=O)(=O)c1
    ccc([Se]CC=C)cc1    		 4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide
    20117 EZ2
    ZINC000007986187    		 2 C22 H21 N5 O2 InChI=1S/C22H21N5O2/c1-15
    (16-6-8-17(9-7-16)27-13-1
    2-23-14-27)24-21(28)11-10
    -20-25-19-5-3-2-4-18(19)2
    2(29)26-20/h2-9,12-15H,10
    -11H2,1H3,(H,24,28)(H,25,
    26,29)/t15-/m1/s1;
    CXFUNVLSNZEBDZ-OAHLLOKOSA-N    		 CC(c1ccc(cc1)n2ccnc2)NC(=O)CCC3=NC(=O)c4
    ccccc4N3; C[C@H](c1ccc(cc1)n2ccnc2)NC(=O
    )CCC3=NC(=O)c4ccccc4N3; C[CH](NC(=O)CCC1
    =NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4; C[C
    @@H](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(c
    c3)n4ccnc4    		 ~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide
    20118 EZ3 4 C16 H20 O6 InChI=1S/C16H20O6/c1-8-3-
    2-4-12(21-8)15(19)13-6-9-
    5-10(17)7-11(18)14(9)16(2
    0)22-13/h5,7-8,12-13,15,1
    7-19H,2-4,6H2,1H3/t8-,12+
    ,13+,15+/m0/s1;
    YVPGTQQTPNCAJJ-VFJFRJDUSA-N    		 C[C@H]1CCC[C@@H](O1)[C@@H](O)[C@H]2Cc3cc
    (O)cc(O)c3C(=O)O2; CC1CCCC(O1)C(C2Cc3cc(
    cc(c3C(=O)O2)O)O)O; C[C@H]1CCC[C@@H](O1)
    [C@H]([C@H]2Cc3cc(cc(c3C(=O)O2)O)O)O; C[
    CH]1CCC[CH](O1)[CH](O)[CH]2Cc3cc(O)cc(O)
    c3C(=O)O2    		 (3R)-3-[(R)-[(2R,6S)-6-methyloxan-2-yl]-oxidanyl-methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
    20119 EZ4
    ZINC000095921362    		 4 C5 H9 N O6 InChI=1S/C5H9NO6/c7-1-2(8
    )3(9)4(10)5(11)6-12/h2-4,
    7-10H,1H2/t2-,3-,4+/m1/s1;
    VIMQVNVKLDVNFU-JJYYJPOSSA-N    		 OC[CH](O)[CH](O)[CH](O)C(=O)N=O; OC[C@@H
    ](O)[C@@H](O)[C@H](O)C(=O)N=O; C(C(C(C(C
    (=O)N=O)O)O)O)O; C([C@H]([C@H]([C@@H](C(
    =O)N=O)O)O)O)O; O=NC(=O)C(O)C(O)C(O)CO    		 (2S,3R,4R)-2,3,4,5-tetrahydroxy-N-oxo-pentanamide
    20120 EZ5
    CHEMBL5221089    		 2 C34 H55 N O10 InChI=1S/C34H55NO10/c1-9-
    33(5,6)43-16-24-28(39)29(
    40)30(41)32(44-24)45-31-2
    6-22(17(2)14-35-19(4)36)1
    2-25(37)34(26,7)13-23-20(
    15-42-8)10-11-21(23)18(3)
    27(31)38/h9,13,17-18,20-2
    1,24-25,27-32,37-41H,1,10
    -12,14-16H2,2-8H3,(H,35,3
    6)/b23-13-/t17-,18-,20-,2
    1+,24-,25+,27-,28-,29+,30
    -,31-,32-,34+/m1/s1;
    HCYVTSJOORQWMP-AHQPFIERSA-N    		 C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@
    H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([
    C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O)
    [C@H](C)CNC(=O)C)O)C)COC; CC1C2CCC(C2=CC
    3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C
    =C)O)O)O)C(C)CNC(=O)C)O)C)COC; COC[CH]1C
    C[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC
    (C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH
    ](O)[C]4(C)C=C12)[CH](C)CNC(C)=O; COC[C@
    H]/1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@
    H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)
    [C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C/12)[C
    @H](C)CNC(C)=O    		 ~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]ethanamide
    20121 EZ6
    CHEMBL4757807    		 3 C24 H17 F4 N7 O2 InChI=1S/C24H17F4N7O2/c1-
    29-15-7-12(25)6-13-17-19(
    35-5-2-16(34-35)24(26,27)
    28)14(10-30-20(17)33-18(1
    3)15)11-8-31-21(32-9-11)2
    3(3-4-23)22(36)37/h2,5-10
    ,29H,3-4H2,1H3,(H,30,33)(
    H,36,37);
    ANAKZQGZECWBHO-UHFFFAOYSA-N    		 CNc1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)C5
    (CC5)C(=O)O)n6ccc(n6)C(F)(F)F)F; CNc1cc(
    F)cc2c1[nH]c3ncc(c4cnc(nc4)C5(CC5)C(O)=O
    )c(n6ccc(n6)C(F)(F)F)c23    		 1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
    20122 EZ7
    CHEMBL4854076    		 4 C28 H27 N9 O3 InChI=1S/C28H27N9O3/c1-18
    (38)30-21-8-9-24-22(17-21
    )31-27(40-24)20-10-11-29-
    23(16-20)28(39)37-14-12-3
    6(13-15-37)25(19-6-4-3-5-
    7-19)26-32-34-35(2)33-26/
    h3-11,16-17,25H,12-15H2,1
    -2H3,(H,30,38)/t25-/m1/s1;
    VMAAUIZLAZYALS-RUZDIDTESA-N    		 c2c(cc1nc(oc1c2)c3ccnc(c3)C(N4CCN(CC4)C(
    c5ccccc5)c6nnn(n6)C)=O)NC(C)=O; Cn1nnc(n
    1)[C@H](N2CCN(CC2)C(=O)c3cc(ccn3)c4oc5cc
    c(NC(C)=O)cc5n4)c6ccccc6; CC(=O)Nc1ccc2c
    (c1)nc(o2)c3ccnc(c3)C(=O)N4CCN(CC4)[C@H]
    (c5ccccc5)c6nnn(n6)C; CC(=O)Nc1ccc2c(c1)
    nc(o2)c3ccnc(c3)C(=O)N4CCN(CC4)C(c5ccccc
    5)c6nnn(n6)C; Cn1nnc(n1)[CH](N2CCN(CC2)C
    (=O)c3cc(ccn3)c4oc5ccc(NC(C)=O)cc5n4)c6c
    cccc6    		 N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide
    20123 EZ8 16 C35 H48 Cl N6 O10 InChI=1S/C35H47ClN6O10/c3
    6-9-10-50-27-11-25(33(48)
    38-14-20-1-5-22(17-43)6-2
    -20)26(34(49)39-15-21-3-7
    -23(18-44)8-4-21)12-28(27
    )51-35-30(42-16-24(13-37)
    40-41-42)32(47)31(46)29(1
    9-45)52-35/h1-8,16,25-32,
    35,43-47H,9-15,17-19,37H2
    ,(H,38,48)(H,39,49)/p+1/t
    25-,26-,27-,28-,29+,30-,3
    1+,32+,35-/m0/s1;
    BYGZQFCUFRSCML-RWSQSUCKSA-O    		 c1cc(ccc1CNC(=O)C2CC(C(CC2C(=O)NCc3ccc(c
    c3)CO)OC4C(C(C(C(O4)CO)O)O)n5cc(nn5)C[NH
    3+])OCCCl)CO; [NH3+]Cc1cn(nn1)[CH]2[CH](
    O)[CH](O)[CH](CO)O[CH]2O[CH]3C[CH]([CH](
    C[CH]3OCCCl)C(=O)NCc4ccc(CO)cc4)C(=O)NCc
    5ccc(CO)cc5; c1cc(ccc1CNC(=O)[C@H]2C[C@@
    H]([C@H](C[C@@H]2C(=O)NCc3ccc(cc3)CO)O[C
    @@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)
    n5cc(nn5)C[NH3+])OCCCl)CO; [NH3+]Cc1cn(n
    n1)[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@
    @H]2O[C@H]3C[C@@H]([C@H](C[C@@H]3OCCCl)C
    (=O)NCc4ccc(CO)cc4)C(=O)NCc5ccc(CO)cc5    		 [1-[(2~{S},3~{S},4~{R},5~{S},6~{R})-2-[(1~{S},2~{S},4~{S},5~{S})-2-(2-chloroethyloxy)-4,5-bis[[4-(hydroxymethyl)phenyl]methylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methylazanium
    20124 EZ9
    CHEMBL4792220    		 2 C26 H23 F4 N7 O3 InChI=1S/C26H23F4N7O3/c1-
    4-31-17-8-14(27)7-15-19-2
    1(37-6-5-18(36-37)26(28,2
    9)30)16(11-32-22(19)35-20
    (15)17)13-9-33-24(34-10-1
    3)40-12-25(2,3)23(38)39/h
    5-11,31H,4,12H2,1-3H3,(H,
    32,35)(H,38,39);
    KAPAQIUVYZBYAT-UHFFFAOYSA-N    		 CCNc1cc(F)cc2c1[nH]c3ncc(c4cnc(OCC(C)(C)
    C(O)=O)nc4)c(n5ccc(n5)C(F)(F)F)c23; CCNc
    1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)OCC(C
    )(C)C(=O)O)n5ccc(n5)C(F)(F)F)F    		 3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid
    20125 EZA 36 C39 H52 F2 N6 O8 InChI=1S/C39H52F2N6O8/c1-
    4-5-6-7-13-33(48)43-28(19
    -25-17-26(40)20-27(41)18-
    25)34(49)44-29-22-55-39(5
    4)32-16-23(2)21-47(32)36(
    51)24(3)42-35(50)30-11-8-
    9-14-45(30)38(53)31-12-10
    -15-46(31)37(29)52/h7,13,
    17-18,20,23-24,28-32H,4-6
    ,8-12,14-16,19,21-22H2,1-
    3H3,(H,42,50)(H,43,48)(H,
    44,49)/b13-7+/t23-,24-,28
    +,29+,30+,31+,32+/m1/s1;
    BAEUBYUDIYWBPI-AIRHAPKHSA-N    		 CCCCC=CC(=O)NC(Cc1cc(cc(c1)F)F)C(=O)NC2C
    OC(=O)C3CC(CN3C(=O)C(NC(=O)C4CCCCN4C(=O)
    C5CCCN5C2=O)C)C; CCCC\C=C\C(=O)N[C@@H](C
    c1cc(F)cc(F)c1)C(=O)N[C@H]2COC(=O)[C@@H]
    3C[C@@H](C)CN3C(=O)[C@@H](C)NC(=O)[C@@H]
    4CCCCN4C(=O)[C@@H]5CCCN5C2=O; C(Cc1cc(F)
    cc(c1)F)(C(=O)NC2C(N5C(C(N4C(C(NC(C(N3C(
    C(OC2)=O)CC(C3)C)=O)C)=O)CCCC4)=O)CCC5)=
    O)NC(C=[C@H]CCCC)=O; CCCC/C=C/C(=O)N[C@@
    H](Cc1cc(cc(c1)F)F)C(=O)N[C@H]2COC(=O)[C
    @@H]3C[C@H](CN3C(=O)C(NC(=O)[C@@H]4CCCCN
    4C(=O)[C@@H]5CCCN5C2=O)C)C; CCCCC=CC(=O)
    N[CH](Cc1cc(F)cc(F)c1)C(=O)N[CH]2COC(=O)
    [CH]3C[CH](C)CN3C(=O)[CH](C)NC(=O)[CH]4C
    CCCN4C(=O)[CH]5CCCN5C2=O
    20126 EZB
    CHEMBL4250114    		 1 C18 H13 N3 O InChI=1S/C18H13N3O/c1-11-
    12(7-8-16-17(11)18(22)21-
    10-20-16)13-4-2-6-15-14(1
    3)5-3-9-19-15/h2-10H,1H3,
    (H,20,21,22);
    UUGUFBFLQOTDIV-UHFFFAOYSA-N    		 Cc1c(ccc2N=CNC(=O)c12)c3cccc4ncccc34; Cc
    1c(ccc2c1C(=O)NC=N2)c3cccc4c3cccn4    		 5-methyl-6-quinolin-5-yl-3~{H}-quinazolin-4-one
    20127 EZC
    CHEMBL1397882    		 2 C20 H24 Cl2 O4 InChI=1S/C20H24Cl2O4/c1-2
    -3-8-20(13-6-4-5-7-13)10-
    12-9-14(26-11-15(23)24)17
    (21)18(22)16(12)19(20)25/
    h9,13H,2-8,10-11H2,1H3,(H
    ,23,24)/t20-/m1/s1;
    YAWWQIFONIPBKT-HXUWFJFHSA-N    		 CCCC[C@@]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1
    =O)C3CCCC3; CCCC[C@@]1(Cc2cc(c(c(c2C1=O)
    Cl)Cl)OCC(=O)O)C3CCCC3; CCCCC1(Cc2cc(c(c
    (c2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3; CCCC[C]1
    (Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3    		 2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
    20128 EZE
    CHEMBL43065
    ZINC000000899161    		 6 C14 H12 O4 InChI=1S/C14H12O4/c15-11-
    4-3-10(14(18)8-11)2-1-9-5
    -12(16)7-13(17)6-9/h1-8,1
    5-18H/b2-1+;
    PDHAOJSHSJQANO-OWOJBTEDSA-N    		 Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(O)c1; c1cc(
    c(cc1O)O)/C=C/c2cc(cc(c2)O)O; Oc1ccc(C=C
    c2cc(O)cc(O)c2)c(O)c1; c1cc(c(cc1O)O)C=C
    c2cc(cc(c2)O)O    		 trans-oxyresveratrol
    20129 EZF
    CHEMBL4803149    		 2 C28 H31 Cl N6 O4 InChI=1S/C28H31ClN6O4/c1-
    33-25(19-5-3-18(14-30)4-6
    -19)23-24(32-33)26(36)35(
    17-31-23)16-28(38)9-11-34
    (12-10-28)15-21-8-7-20(13
    -22(21)29)27(37)39-2/h3-8
    ,13,17,38H,9-12,14-16,30H
    2,1-2H3;
    AQZDRXXVFOYWHG-UHFFFAOYSA-N    		 Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4c
    cc(cc4Cl)C(=O)OC)O)c5ccc(cc5)CN; COC(=O)
    c1ccc(CN2CCC(O)(CC2)CN3C=Nc4c(nn(C)c4c5c
    cc(CN)cc5)C3=O)c(Cl)c1    		 methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate
    20130 EZG 0 C15 H19 N5 O5 InChI=1S/C15H19N5O5/c16-1
    2(5-10-6-17-8-18-10)15(23
    )19-13(7-21)14(22)9-1-3-1
    1(4-2-9)20(24)25/h1-4,6,8
    ,12-14,21-22H,5,7,16H2,(H
    ,17,18)(H,19,23)/t12-,13+
    ,14+/m0/s1;
    MMDMFLDVXHCRMV-BFHYXJOUSA-N    		 c1cc(ccc1C(C(CO)NC(=O)C(Cc2c[nH]cn2)N)O)
    [N+](=O)[O-]; c1cc(ccc1[C@H]([C@@H](CO)N
    C(=O)[C@H](Cc2c[nH]cn2)N)O)[N+](=O)[O-];
    c2(CC(N)C(NC(C(c1ccc([N+]([O-])=O)cc1)O
    )CO)=O)ncnc2; N[C@@H](Cc1c[nH]cn1)C(=O)N
    [C@H](CO)[C@H](O)c2ccc(cc2)[N+]([O-])=O;
    N[CH](Cc1c[nH]cn1)C(=O)N[CH](CO)[CH](O)
    c2ccc(cc2)[N+]([O-])=O    		 N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-histidinamide
    20131 EZH
    ZINC000005641949    		 2 C14 H12 O4 InChI=1S/C14H12O4/c15-11-
    4-3-10(14(18)8-11)2-1-9-5
    -12(16)7-13(17)6-9/h1-8,1
    5-18H/b2-1-;
    PDHAOJSHSJQANO-UPHRSURJSA-N    		 c1cc(c(cc1O)O)/C=C\c2cc(cc(c2)O)O; Oc1cc
    c(\C=C/c2cc(O)cc(O)c2)c(O)c1; Oc1ccc(C=C
    c2cc(O)cc(O)c2)c(O)c1; c1cc(c(cc1O)O)C=C
    c2cc(cc(c2)O)O    		 cis-oxyresveratrol
    20132 EZI 8 C18 H15 N3 O2 InChI=1S/C18H15N3O2/c1-11
    (2)17-20-16-9-14(22)7-8-1
    5(16)18(23)21(17)13-5-3-1
    2(10-19)4-6-13/h3-9,11,22
    H,1-2H3;
    JFPXRFIBKKSHGY-UHFFFAOYSA-N    		 CC(C)C1=Nc2cc(O)ccc2C(=O)N1c3ccc(cc3)C#N
    ; CC(C)C1=Nc2cc(ccc2C(=O)N1c3ccc(cc3)C#N
    )O    		 4-(7-Hydroxy-2-isopropyl-4-oxoquinazolin-3(4H)-yl)benzonitrile;
    Vanilloid receptor antagonist 1 ;
    Libvatrep
    20133 EZJ 2 C27 H27 Cl2 N3 O2 InChI=1S/C27H27Cl2N3O2/c2
    8-20-13-19(14-21(29)15-20
    )25(17-33)34-24-11-6-12-3
    2(27(24)18-7-2-1-3-8-18)1
    6-26-30-22-9-4-5-10-23(22
    )31-26/h1-5,7-10,13-15,24
    -25,27,33H,6,11-12,16-17H
    2,(H,30,31)/t24-,25-,27-/
    m0/s1;
    BBVDAZWVTVADSO-KLJDGLGGSA-N    		 Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2[NH]c3cc
    ccc3n2)C1c1ccccc1; c1ccc(cc1)[C@H]2[C@H]
    (CCCN2Cc3[nH]c4ccccc4n3)O[C@@H](CO)c5cc(
    cc(c5)Cl)Cl; OC[CH](O[CH]1CCCN(Cc2[nH]c3
    ccccc3n2)[CH]1c4ccccc4)c5cc(Cl)cc(Cl)c5;
    OC[C@H](O[C@H]1CCCN(Cc2[nH]c3ccccc3n2)[
    C@H]1c4ccccc4)c5cc(Cl)cc(Cl)c5; c1ccc(cc
    1)C2C(CCCN2Cc3[nH]c4ccccc4n3)OC(CO)c5cc(
    cc(c5)Cl)Cl    		 (2R)-2-({(2S,3S)-1-[(1H-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol
    20134 EZK 0 C19 H22 Cl N7 O InChI=1S/C19H20ClN7O/c20-
    15-11-14(5-6-16(15)27-19-
    23-9-10-24-19)25-17(28)12
    -1-3-13(4-2-12)26-18-21-7
    -8-22-18/h1-6,11H,7-10H2,
    (H,25,28)(H2,21,22,26)(H2
    ,23,24,27)/p+2;
    RZRDBTPEIPCUHV-UHFFFAOYSA-P    		 c1cc(ccc1C(=O)Nc2ccc(c(c2)Cl)[NH+]=C3NCC
    N3)[NH+]=C4NCCN4; Clc1cc(NC(=O)c2ccc(cc2
    )[NH+]=C3NCCN3)ccc1[NH+]=C4NCCN4    		 [4-[(3-chloranyl-4-imidazolidin-2-ylideneazaniumyl-phenyl)carbamoyl]phenyl]-imidazolidin-2-ylidene-azanium
    20135 EZL
    CHEMBL18
    DB00311
    ZINC000000056721    		 18 C9 H10 N2 O3 S2 InChI=1S/C9H10N2O3S2/c1-2
    -14-6-3-4-7-8(5-6)15-9(11
    -7)16(10,12)13/h3-5H,2H2,
    1H3,(H2,10,12,13);
    OUZWUKMCLIBBOG-UHFFFAOYSA-N    		 CCOc1ccc2nc(sc2c1)[S](N)(=O)=O; O=S(=O)(
    c1nc2ccc(OCC)cc2s1)N; CCOc1ccc2c(c1)sc(n
    2)S(=O)(=O)N    		 6-ethoxy-1,3-benzothiazole-2-sulfonamide;
    Ethoxzolamide
    20136 EZM 0 C15 H24 N4 O5 InChI=1S/C15H24N4O5/c16-8
    -2-1-3-12(17)15(22)18-13(
    9-20)14(21)10-4-6-11(7-5-
    10)19(23)24/h4-7,12-14,20
    -21H,1-3,8-9,16-17H2,(H,1
    8,22)/t12-,13+,14+/m0/s1;
    LSXOPXJWOLKWDK-BFHYXJOUSA-N    		 NCCCC[CH](N)C(=O)N[CH](CO)[CH](O)c1ccc(c
    c1)[N+]([O-])=O; c1cc(ccc1C(C(CO)NC(=O)C
    (CCCCN)N)O)[N+](=O)[O-]; c1cc(ccc1[C@H](
    [C@@H](CO)NC(=O)[C@H](CCCCN)N)O)[N+](=O)
    [O-]; NCCCC[C@H](N)C(=O)N[C@H](CO)[C@H](
    O)c1ccc(cc1)[N+]([O-])=O; c1cc([N+]([O-]
    )=O)ccc1C(O)C(NC(C(N)CCCCN)=O)CO    		 N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-L-lysinamide
    20137 EZN
    CHEMBL4227516    		 1 C15 H13 Cl N2 InChI=1S/C15H13ClN2/c16-1
    2-7-10(9-17)6-11(8-12)13-
    2-1-3-15-14(13)4-5-18-15/
    h1-8,18H,9,17H2;
    MTQLCOHSTAREMM-UHFFFAOYSA-N    		 c1cc(c2cc[nH]c2c1)c3cc(cc(c3)Cl)CN; NCc1
    cc(Cl)cc(c1)c2cccc3[nH]ccc23    		 [3-chloranyl-5-(1~{H}-indol-4-yl)phenyl]methanamine
    20138 EZO
    CHEMBL3980486    		 1 C18 H14 Cl N3 O2 S InChI=1S/C18H14ClN3O2S/c1
    -22(20-10-12-6-2-3-7-13(1
    2)17(23)24)18-21-16(11-25
    -18)14-8-4-5-9-15(14)19/h
    2-11H,1H3,(H,23,24)/b20-1
    0+;
    MWIQPUXVXAVFRM-KEBDBYFISA-N    		 CN(c1nc(cs1)c2ccccc2Cl)/N=C/c3ccccc3C(=O
    )O; CN(c1nc(cs1)c2ccccc2Cl)N=Cc3ccccc3C(
    =O)O; CN(N=Cc1ccccc1C(O)=O)c2scc(n2)c3cc
    ccc3Cl; CN(\N=C\c1ccccc1C(O)=O)c2scc(n2)
    c3ccccc3Cl    		 2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid
    20139 EZP 0 C15 H19 N5 O5 InChI=1S/C15H19N5O5/c16-1
    2(5-10-6-17-8-18-10)15(23
    )19-13(7-21)14(22)9-1-3-1
    1(4-2-9)20(24)25/h1-4,6,8
    ,12-14,21-22H,5,7,16H2,(H
    ,17,18)(H,19,23)/t12-,13-
    ,14-/m1/s1;
    MMDMFLDVXHCRMV-MGPQQGTHSA-N    		 c1cc(ccc1C(C(CO)NC(=O)C(Cc2c[nH]cn2)N)O)
    N(=O)=O; N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](
    CO)[C@H](O)c2ccc(cc2)[N](=O)=O; c1cc(N(=
    O)=O)ccc1C(O)C(NC(C(Cc2cncn2)N)=O)CO; c1
    cc(ccc1[C@H]([C@@H](CO)NC(=O)[C@@H](Cc2c
    [nH]cn2)N)O)N(=O)=O; N[CH](Cc1c[nH]cn1)C
    (=O)N[CH](CO)[CH](O)c2ccc(cc2)[N](=O)=O    		 N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-D-histidinamide
    20140 EZQ 4 C22 H16 F N5 InChI=1S/C22H16FN5/c23-17
    -3-1-16(2-4-17)20-21(18-7
    -11-25-22-19(18)8-12-26-2
    2)28(14-27-20)13-15-5-9-2
    4-10-6-15/h1-12,14H,13H2,
    (H,25,26);
    RJSIBZBOEOZVIR-UHFFFAOYSA-N    		 c1cc(ccc1c2c(n(cn2)Cc3ccncc3)c4ccnc5c4cc
    [nH]5)F; Fc1ccc(cc1)c2ncn(Cc3ccncc3)c2c4
    ccnc5[nH]ccc45    		 4-[5-(4-fluorophenyl)-3-(pyridin-4-ylmethyl)imidazol-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine
    20141 EZR
    CHEMBL471790
    ZINC000039225608    		 2 C26 H27 N7 O InChI=1S/C26H27N7O/c1-32-
    10-12-33(13-11-32)22-5-3-
    4-20-25(22)29-26(28-20)24
    -19-8-6-16(14-21(19)30-31
    -24)18-9-7-17(27)15-23(18
    )34-2/h3-9,14-15H,10-13,2
    7H2,1-2H3,(H,28,29)(H,30,
    31);
    XONAFDRMWJEXGF-UHFFFAOYSA-N    		 COc1cc(N)ccc1c2ccc3c([nH]nc3c4[nH]c5cccc
    (N6CCN(C)CC6)c5n4)c2; O(c1cc(N)ccc1c2cc3
    c(cc2)c(nn3)c6nc5c(N4CCN(C)CC4)cccc5n6)C
    ; CN1CCN(CC1)c2cccc3c2nc([nH]3)c4c5ccc(c
    c5[nH]n4)c6ccc(cc6OC)N    		 3-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
    20142 EZS
    ZINC000004002658    		 1 C13 H13 F N2 O InChI=1S/C13H13FN2O/c1-9(
    17)13-8-16(10(2)15-13)7-1
    1-3-5-12(14)6-4-11/h3-6,8
    H,7H2,1-2H3;
    DFAWHFIZXSIPFQ-UHFFFAOYSA-N    		 C(c1cn(c(n1)C)Cc2ccc(cc2)F)(C)=O; CC(=O)
    c1cn(Cc2ccc(F)cc2)c(C)n1; Cc1nc(cn1Cc2cc
    c(cc2)F)C(=O)C    		 1-{1-[(4-fluorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}ethan-1-one
    20143 EZT
    CHEMBL219585
    ZINC000034047731    		 2 C27 H29 F3 O2 InChI=1S/C27H29F3O2/c1-25
    -13-11-21-20-9-7-19(31)16
    -18(20)6-8-22(21)24(25)12
    -15-26(25,32)14-10-17-4-2
    -3-5-23(17)27(28,29)30/h2
    -5,7,9-10,14,16,21-22,24,
    31-32H,6,8,11-13,15H2,1H3
    /b14-10+/t21-,22-,24+,25+
    ,26+/m1/s1;
    WSMPLUQFTPBNJI-NYFISDDFSA-N    		 C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC
    [C]2(O)C=Cc5ccccc5C(F)(F)F; CC12CCC3c4cc
    c(cc4CCC3C1CCC2(C=Cc5ccccc5C(F)(F)F)O)O;
    C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C
    @@H]1CC[C@@]2(O)\C=C\c5ccccc5C(F)(F)F; F
    C(F)(F)c1ccccc1\C=C\C4(O)CCC5C3C(c2ccc(O
    )cc2CC3)CCC45C; C[C@]12CC[C@@H]3c4ccc(cc
    4CC[C@H]3[C@@H]1CC[C@]2(\C=C\c5ccccc5C(F
    )(F)F)O)O    		 (17BETA)-17-{(E)-2-[2-(TRIFLUOROMETHYL)PHENYL]VINYL}ESTRA-1(10),2,4-TRIENE-3,17-DIOL
    20144 EZU 2 C18 H24 N6 O3 InChI=1S/C18H24N6O3/c1-11
    (16(26)23-7-18(8-23)9-27-
    10-18)20-17-21-14-13(15(2
    5)22-17)6-19-24(14)12-4-2
    -3-5-12/h6,11-12H,2-5,7-1
    0H2,1H3,(H2,20,21,22,25)/
    t11-/m1/s1;
    KCKFQVCSNMDMEM-LLVKDONJSA-N    		 CC(C(=O)N1CC2(C1)COC2)NC3=Nc4c(cnn4C5CCC
    C5)C(=O)N3; C[CH](NC1=Nc2n(ncc2C(=O)N1)C
    3CCCC3)C(=O)N4CC5(COC5)C4; C[C@@H](NC1=N
    c2n(ncc2C(=O)N1)C3CCCC3)C(=O)N4CC5(COC5)
    C4; C[C@H](C(=O)N1CC2(C1)COC2)NC3=Nc4c(c
    nn4C5CCCC5)C(=O)N3    		 1-cyclopentyl-6-[[(2R)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one
    20145 EZV
    CHEMBL480391
    ZINC000037857353    		 3 C25 H25 N7 InChI=1S/C25H25N7/c1-31-1
    1-13-32(14-12-31)22-4-2-3
    -20-24(22)28-25(27-20)23-
    19-10-7-17(15-21(19)29-30
    -23)16-5-8-18(26)9-6-16/h
    2-10,15H,11-14,26H2,1H3,(
    H,27,28)(H,29,30);
    LPSCCOBGZSKECZ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cccc3nc([nH]c23)c4n[nH]c5cc
    (ccc45)c6ccc(N)cc6; CN1CCN(CC1)c2cccc3c2
    [nH]c(n3)c4c5ccc(cc5[nH]n4)c6ccc(cc6)N;
    n3nc2cc(c1ccc(N)cc1)ccc2c3c6nc5c(c(N4CCN
    (C)CC4)ccc5)n6    		 4-{3-[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-indazol-6-yl}aniline
    20146 EZW
    CHEMBL4444777    		 2 C27 H18 N2 O3 InChI=1S/C27H18N2O3/c1-17
    (30)31-27-23-12-6-14-29(2
    3)24-15-18-7-2-3-8-19(18)
    16-25(24)32-26(27)21-9-4-
    11-22-20(21)10-5-13-28-22
    /h2-16H,1H3;
    HVSMPYIXZQQOJE-UHFFFAOYSA-N    		 CC(=O)OC1=C(Oc2cc3ccccc3cc2n4cccc14)c5cc
    cc6ncccc56; CC(=O)OC1=C(Oc2cc3ccccc3cc2-
    n4c1ccc4)c5cccc6c5cccn6    		 5-(quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate
    20147 EZX 2 C23 H24 F N3 O InChI=1S/C23H24FN3O/c24-1
    8-8-6-16(7-9-18)22(28)5-2
    -10-26-11-12-27-19(15-26)
    13-17-14-25-20-3-1-4-21(2
    7)23(17)20/h1,3-4,6-9,14,
    19,25H,2,5,10-13,15H2/t19
    -/m1/s1;
    QNGJKKMQTDOCDJ-LJQANCHMSA-N    		 c1cc2c3c(c1)N4CCN(C[C@H]4Cc3c[nH]2)CCCC(
    =O)c5ccc(cc5)F; Fc1ccc(cc1)C(=O)CCCN2CCN
    3[CH](C2)Cc4c[nH]c5cccc3c45; Fc1ccc(cc1)
    C(=O)CCCN2CCN3[C@@H](C2)Cc4c[nH]c5cccc3c
    45; c1cc2c3c(c1)N4CCN(CC4Cc3c[nH]2)CCCC(
    =O)c5ccc(cc5)F    		 1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one
    20148 EZY 0 C9 H10 N2 O4 InChI=1S/C9H10N2O4/c12-9(
    13)6-10-5-7-3-1-2-4-8(7)1
    1(14)15/h1-4,10H,5-6H2,(H
    ,12,13);
    PRJCIUDMDQNJCJ-UHFFFAOYSA-N    		 c1ccc(c(c1)CNCC(=O)O)N(=O)=O; OC(=O)CNCc
    1ccccc1[N](=O)=O; N(CC(=O)O)Cc1c(N(=O)=O
    )cccc1    		 N-[(2-nitrophenyl)methyl]glycine;
    2-nitrobenzylglycine
    20149 EZZ
    CHEMBL4796065    		 7 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c1-22
    (2)10-16-17(13-5-3-4-6-15
    (13)20-16)18-14-9-11(23)7
    -8-12(14)19(24)21-18/h3-9
    ,18,20,23H,10H2,1-2H3,(H,
    21,24)/t18-/m0/s1;
    MPCMVISHWIWVIQ-SFHVURJKSA-N    		 CN(C)Cc1[nH]c2ccccc2c1[C@H]3NC(=O)c4ccc(
    O)cc34; CN(C)Cc1[nH]c2ccccc2c1[CH]3NC(=O
    )c4ccc(O)cc34; CN(C)Cc1c(c2ccccc2[nH]1)C
    3c4cc(ccc4C(=O)N3)O; CN(C)Cc1c(c2ccccc2[
    nH]1)[C@@H]3c4cc(ccc4C(=O)N3)O    		 (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one
    20150 F
    DB11257    		 60 F InChI=1S/FH/h1H/p-1;
    KRHYYFGTRYWZRS-UHFFFAOYSA-M    		 [F-] FLUORIDE ION
    20151 F00
    ZINC000028570769    		 3 C17 H32 O6 InChI=1S/C17H32O6/c1-2-3-
    4-5-6-7-8-9-10-11-22-16-1
    4(19)13(12-18)23-17(21)15
    (16)20/h2,13-21H,1,3-12H2
    /t13-,14-,15-,16+,17+/m1/
    s1;
    YZRNUMHABGDGTN-MTSZKFMLSA-N    		 C=CCCCCCCCCCO[C@H]1[C@@H]([C@H](O[C@@H](
    [C@@H]1O)O)CO)O; C=CCCCCCCCCCOC1C(C(OC(C
    1O)O)CO)O; OC[C@H]1O[C@H](O)[C@H](O)[C@@
    H](OCCCCCCCCCC=C)[C@@H]1O; OC[CH]1O[CH](
    O)[CH](O)[CH](OCCCCCCCCCC=C)[CH]1O    		 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol
    20152 F01
    CHEMBL490033
    ZINC000004255900    		 4 C9 H12 F N3 O5 InChI=1S/C9H12FN3O5/c10-3
    -1-13(9(17)12-7(3)11)8-6(
    16)5(15)4(2-14)18-8/h1,4-
    6,8,14-16H,2H2,(H2,11,12,
    17)/t4-,5-,6-,8-/m1/s1;
    STRZQWQNZQMHQR-UAKXSSHOSA-N    		 NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](CO)[C@@H
    ](O)[C@H]2O; FC=1C(=NC(=O)N(C=1)C2OC(C(O
    )C2O)CO)N; C1=C(C(=NC(=O)N1C2C(C(C(O2)CO
    )O)O)N)F; NC1=NC(=O)N(C=C1F)[CH]2O[CH](C
    O)[CH](O)[CH]2O; C1=C(C(=NC(=O)N1[C@H]2[
    C@@H]([C@@H]([C@H](O2)CO)O)O)N)F    		 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-pyrimidin-2-one;
    4-amino-5-fluoro-1-((2R,3S,4R,5R)-tetrahydro-3,4-dihydroxy-5-(hydroxymethyl)furan-2-yl)pyrimidin-2(1H)-one
    20153 F02
    CHEMBL1358859
    ZINC000002574323    		 2 C11 H17 N3 O InChI=1S/C11H17N3O/c1-3-1
    4(4-2)10-7-5-9(6-8-10)11(
    15)13-12/h5-8H,3-4,12H2,1
    -2H3,(H,13,15);
    PUNSOBLTEWFAMJ-UHFFFAOYSA-N    		 CCN(CC)c1ccc(cc1)C(=O)NN; O=C(c1ccc(N(CC
    )CC)cc1)NN    		 4-(diethylamino)benzohydrazide
    20154 F03
    CHEMBL6804    		 1 C10 H9 N3 O2 InChI=1S/C10H9N3O2/c1-6(1
    4)11-10-12-8-5-3-2-4-7(8)
    9(15)13-10/h2-5H,1H3,(H2,
    11,12,13,14,15);
    BWXZLHNQFJAWFR-UHFFFAOYSA-N    		 CC(=O)NC1=Nc2ccccc2C(=O)N1 N-(4-OXO-3H-QUINAZOLIN-2-YL)ACETAMIDE
    20155 F04
    ZINC000095921245    		 2 C11 H12 N2 O InChI=1S/C11H12N2O/c1-3-1
    3-11(14)10-7-5-4-6-9(10)8
    (2)12-13/h4-7H,3H2,1-2H3;
    ITVFFHLKZDWITI-UHFFFAOYSA-N    		 CCN1N=C(C)c2ccccc2C1=O; CCN1C(=O)c2ccccc
    2C(=N1)C    		 2-ETHYL-4-METHYL-PHTHALAZIN-1-ONE
    20156 F05
    CHEMBL1617729
    ZINC000000127291    		 12 C8 H8 N2 InChI=1S/C8H8N2/c9-8-7-4-
    2-1-3-6(7)5-10-8/h1-4H,5H
    2,(H2,9,10);
    MTKKGHVQPVOXIL-UHFFFAOYSA-N    		 NC1=NCc2ccccc12; c1ccc2c(c1)CN=C2N; c1cc
    cc2c1cnc2N    		 1H-isoindol-3-amine
    20157 F06
    CHEMBL1229095
    ZINC000000096711    		 3 C8 H9 Cl N2 S InChI=1S/C8H9ClN2S/c9-7-4
    -2-1-3-6(7)5-12-8(10)11/h
    1-4H,5H2,(H3,10,11);
    SFKYKNIIEFCNBX-UHFFFAOYSA-N    		 NC(=N)SCc1ccccc1Cl; Clc1ccccc1CSC(=[N@H]
    )N; c1ccc(c(c1)CSC(=N)N)Cl; [H]/N=C(\N)/
    SCc1ccccc1Cl    		 2-chlorobenzyl carbamimidothioate
    20158 F07
    ZINC000000480997    		 2 C10 H6 N2 S InChI=1S/C10H6N2S/c1-3-11
    -6-8-9(1)12-5-7-2-4-13-10
    (7)8/h1-6H;
    GLMNZDZLAAHQOL-UHFFFAOYSA-N    		 s1ccc2cnc3ccncc3c12; c1cncc2c1ncc3c2scc3 THIENO[3,2-C][1,6]NAPHTHYRIDINE
    20159 F08
    CHEMBL2431800
    ZINC000044602434    		 2 C17 H12 O4 InChI=1S/C17H12O4/c1-20-1
    7(19)12-8-6-11(7-9-12)16-
    10-14(18)13-4-2-3-5-15(13
    )21-16/h2-10H,1H3;
    BDADRHKVFGYIRW-UHFFFAOYSA-N    		 O=C(OC)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3; C
    OC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2    		 methyl 4-(4-oxo-4H-chromen-2-yl)benzoate
    20160 F09
    CHEMBL24563
    DB03143
    ZINC000001686993    		 0 C9 H20 O InChI=1S/C9H20O/c1-2-3-4-
    5-6-7-8-9-10/h10H,2-9H2,1
    H3;
    ZWRUINPWMLAQRD-UHFFFAOYSA-N    		 CCCCCCCCCO; OCCCCCCCCC NONAN-1-OL
    20161 F0A
    CHEMBL271562
    ZINC000029132722    		 2 C27 H33 N O4 InChI=1S/C27H33NO4/c1-27-
    9-8-19-20(7-6-16-13-23(29
    )24(32-2)14-21(16)19)22(2
    7)12-18(25(27)30)11-15-4-
    3-5-17(10-15)26(28)31/h3-
    5,10,13-14,18-20,22,25,29
    -30H,6-9,11-12H2,1-2H3,(H
    2,28,31)/t18-,19-,20+,22-
    ,25-,27-/m0/s1;
    KFWAVTMEQBIVFP-YGIHYSQOSA-N    		 CC12CCC3c4cc(c(cc4CCC3C1CC(C2O)Cc5cccc(c
    5)C(=O)N)O)OC; COc1cc2[CH]3CC[C]4(C)[CH]
    (O)[CH](C[CH]4[CH]3CCc2cc1O)Cc5cccc(c5)C
    (N)=O; O=C(N)c1cc(ccc1)CC4C(O)C3(CCC5c2c
    c(c(cc2CCC5C3C4)O)OC)C; C[C@]12CC[C@@H]3
    c4cc(c(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2
    O)Cc5cccc(c5)C(=O)N)O)OC; COc1cc2[C@H]3C
    C[C@]4(C)[C@@H](O)[C@H](C[C@H]4[C@@H]3CC
    c2cc1O)Cc5cccc(c5)C(N)=O    		 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
    20162 F0B
    CHEMBL4788500    		 1 C33 H28 N4 O2 InChI=1S/C33H28N4O2/c38-2
    4-12-13-25-27(17-24)32(36
    -33(25)39)31-26-8-4-5-9-2
    8(26)35-29(31)19-34-18-22
    -10-11-23-14-15-37(30(23)
    16-22)20-21-6-2-1-3-7-21/
    h1-17,32,34-35,38H,18-20H
    2,(H,36,39)/t32-/m0/s1;
    ODHMZVFKZVCZOB-YTTGMZPUSA-N    		 c1ccc(cc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc
    5[nH]4)C6c7cc(ccc7C(=O)N6)O; Oc1ccc2C(=O
    )N[C@@H](c2c1)c3c(CNCc4ccc5ccn(Cc6ccccc6
    )c5c4)[nH]c7ccccc37; c1ccc(cc1)Cn2ccc3c2
    cc(cc3)CNCc4c(c5ccccc5[nH]4)[C@@H]6c7cc(
    ccc7C(=O)N6)O; Oc1ccc2C(=O)N[CH](c2c1)c3
    c(CNCc4ccc5ccn(Cc6ccccc6)c5c4)[nH]c7cccc
    c37    		 (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one
    20163 F0C
    ZINC000033506879    		 1 C17 H21 N O InChI=1S/C17H21NO/c1-19-1
    5-8-6-13(7-9-15)12-17-16-
    5-3-2-4-14(16)10-11-18-17
    /h6-9H,2-5,10-12H2,1H3;
    IYZRINJHKVQAQC-UHFFFAOYSA-N    		 COc1ccc(CC2=NCCC3=C2CCCC3)cc1; COc1ccc(c
    c1)CC2=NCCC3=C2CCCC3    		 1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydroisoquinoline
    20164 F0D
    CHEMBL2203397
    ZINC000072315176    		 2 C28 H34 Br N O2 InChI=1S/C28H34BrNO2/c1-2
    8-11-9-23-22-7-5-17(10-12
    -29)13-19(22)6-8-24(23)25
    (28)16-21(26(28)31)15-18-
    3-2-4-20(14-18)27(30)32/h
    2-5,7,13-14,21,23-26,31H,
    6,8-12,15-16H2,1H3,(H2,30
    ,32)/t21-,23+,24+,25-,26-
    ,28-/m0/s1;
    LSFSILMVQQMGRP-OPRSCSRJSA-N    		 C[C]12CC[CH]3[CH](CCc4cc(CCBr)ccc34)[CH]
    1C[CH](Cc5cccc(c5)C(N)=O)[CH]2O; CC12CCC
    3c4ccc(cc4CCC3C1CC(C2O)Cc5cccc(c5)C(=O)N
    )CCBr; C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3
    [C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)
    N)CCBr; c1cc(CCBr)cc2c1C3C(CC2)C4C(CC3)(
    C(O)C(C4)Cc5cc(ccc5)C(N)=O)C; C[C@]12CC[
    C@H]3[C@@H](CCc4cc(CCBr)ccc34)[C@@H]1C[C
    @H](Cc5cccc(c5)C(N)=O)[C@@H]2O    		 3-{[(14beta,16alpha,17alpha)-3-(2-bromoethyl)-17-hydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
    20165 F0E 1 C46 H55 N11 O5 InChI=1S/C46H55N11O5/c58-
    41(57-26-24-56(25-27-57)3
    6-13-10-32(11-14-36)43-48
    -18-6-19-49-43)31-55-23-1
    7-34(30-55)44(59)52-35-12
    -15-39-38(29-35)42(54-53-
    39)33-16-22-47-40(28-33)4
    5(60)50-20-7-21-51-46(61)
    62-37-8-4-2-1-3-5-9-37/h6
    ,10-16,18-19,22,28-29,34,
    37H,1-5,7-9,17,20-21,23-2
    7,30-31H2,(H,50,60)(H,51,
    61)(H,52,59)(H,53,54)/t34
    -/m1/s1;
    FWLOTDDRDKLCPO-UUWRZZSWSA-N    		 c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CC
    [C@H](C4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccn
    c(c7)C(=O)NCCCNC(=O)OC8CCCCCCC8; c1cnc(n
    c1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CCC(C4)C(
    =O)Nc5ccc6c(c5)c(n[nH]6)c7ccnc(c7)C(=O)N
    CCCNC(=O)OC8CCCCCCC8; O=C(NCCCNC(=O)c1cc
    (ccn1)c2n[nH]c3ccc(NC(=O)[C@@H]4CCN(C4)C
    C(=O)N5CCN(CC5)c6ccc(cc6)c7ncccn7)cc23)O
    C8CCCCCCC8; O=C(NCCCNC(=O)c1cc(ccn1)c2n[
    nH]c3ccc(NC(=O)[CH]4CCN(C4)CC(=O)N5CCN(C
    C5)c6ccc(cc6)c7ncccn7)cc23)OC8CCCCCCC8    		 cyclooctyl ~{N}-[3-[[4-[5-[[(3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]carbonylamino]-1~{H}-indazol-3-yl]pyridin-2-yl]carbonylamino]propyl]carbamate;
    HYDROXYETHYLAMINE BACE INHIBITOR
    20166 F0F
    CHEMBL252923
    ZINC000000014037    		 1 C15 H22 N2 O InChI=1S/C15H22N2O/c1-3-1
    7(4-2)14(18)15(10-13(15)1
    1-16)12-8-6-5-7-9-12/h5-9
    ,13H,3-4,10-11,16H2,1-2H3
    /t13-,15+/m1/s1;
    GJJFMKBJSRMPLA-HIFRSBDPSA-N    		 CCN(CC)C(=O)[C]1(C[CH]1CN)c2ccccc2; CCN(
    CC)C(=O)[C@@]1(C[C@@H]1CN)c2ccccc2; CCN(
    CC)C(=O)C1(CC1CN)c2ccccc2    		 (1R,2S)-2-(aminomethyl)-N,N-diethyl-1-phenyl-cyclopropane-1-carboxamide
    20167 F0G 16 C11 H15 N2 O7 P InChI=1S/C11H15N2O7P/c1-6
    -10(14)9(4-13-7(2)11(15)1
    6)8(3-12-6)5-20-21(17,18)
    19/h3-4,7,14H,5H2,1-2H3,(
    H,15,16)(H2,17,18,19)/b13
    -4+/t7-/m0/s1;
    UPOKXKNJCNHZTH-ASMSWWRESA-N    		 n1c(c(O)c(\C=N\C(C(O)=O)C)c(COP(O)(O)=O)
    c1)C; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@
    H](C)C(=O)O)O; C[C@H](N=Cc1c(O)c(C)ncc1C
    O[P](O)(O)=O)C(O)=O; Cc1c(c(c(cn1)COP(=O
    )(O)O)C=NC(C)C(=O)O)O; C[CH](N=Cc1c(O)c(
    C)ncc1CO[P](O)(O)=O)C(O)=O    		 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine;
    PLP-Ala
    20168 F0H 1 C35 H34 Cl F N6 O4 InChI=1S/C35H34ClFN6O4/c3
    6-29-12-11-25(20-30(29)37
    )32(23-44)43-19-15-24(21-
    33(43)45)31-14-18-39-34(4
    2-31)41-27-13-17-38-26(22
    -27)8-6-7-16-40-35(46)47-
    28-9-4-2-1-3-5-10-28/h1-2
    ,11-15,17-22,28,32,44H,3-
    5,7,9-10,16,23H2,(H,40,46
    )(H,38,39,41,42)/b2-1-/t2
    8-,32+/m0/s1;
    ORLWNASDTJFKIF-ABXFUJLBSA-N    		 c1cc(c(cc1[C@@H](CO)N2C=CC(=CC2=O)c3ccnc
    (n3)Nc4ccnc(c4)C#CCCNC(=O)O[C@@H]5CCC/C=
    C\CC5)F)Cl; c1cc(c(cc1C(CO)N2C=CC(=CC2=O
    )c3ccnc(n3)Nc4ccnc(c4)C#CCCNC(=O)OC5CCCC
    =CCC5)F)Cl; OC[CH](N1C=CC(=CC1=O)c2ccnc(
    Nc3ccnc(c3)C#CCCNC(=O)O[CH]4CCCC=CCC4)n2
    )c5ccc(Cl)c(F)c5; OC[C@@H](N1C=CC(=CC1=O
    )c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CC
    C\C=C/CC4)n2)c5ccc(Cl)c(F)c5    		 [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate
    20169 F0J
    ZINC000013376192    		 1 C8 H10 O3 InChI=1S/C8H10O3/c1-10-6-
    3-4-7(9)8(5-6)11-2/h3-5,9
    H,1-2H3;
    MNVMYTVDDOXZLS-UHFFFAOYSA-N    		 COc1ccc(c(OC)c1)O; COc1ccc(c(c1)OC)O; CO
    c1ccc(O)c(OC)c1    		 2,4-dimethoxyphenol
    20170 F0K
    CHEMBL4750445    		 2 C31 H28 N6 O2 InChI=1S/C31H28N6O2/c1-36
    -16-21(33-18-36)17-37-11-
    10-20-7-6-19(12-28(20)37)
    14-32-15-27-29(24-4-2-3-5
    -26(24)34-27)30-25-13-22(
    38)8-9-23(25)31(39)35-30/
    h2-13,16,18,30,32,34,38H,
    14-15,17H2,1H3,(H,35,39)/
    t30-/m0/s1;
    JYEQLXOWWLNVDX-PMERELPUSA-N    		 Cn1cc(nc1)Cn2ccc3c2cc(cc3)CNCc4c(c5ccccc
    5[nH]4)C6c7cc(ccc7C(=O)N6)O; Cn1cnc(Cn2c
    cc3ccc(CNCc4[nH]c5ccccc5c4[CH]6NC(=O)c7c
    cc(O)cc67)cc23)c1; Cn1cc(nc1)Cn2ccc3c2cc
    (cc3)CNCc4c(c5ccccc5[nH]4)[C@@H]6c7cc(cc
    c7C(=O)N6)O; Cn1cnc(Cn2ccc3ccc(CNCc4[nH]
    c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)cc23)
    c1    		 (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one
    20171 F0L 2 C42 H44 N4 Ni O16 InChI=1S/C42H46N4O16.Ni/c
    1-41(17-39(59)60)23(5-9-3
    5(51)52)29-14-27-21(11-37
    (55)56)19(3-7-33(47)48)25
    (43-27)13-26-20(4-8-34(49
    )50)22(12-38(57)58)28(44-
    26)15-31-42(2,18-40(61)62
    )24(6-10-36(53)54)30(46-3
    1)16-32(41)45-29;/h13-16,
    23-24H,3-12,17-18H2,1-2H3
    ,(H10,43,44,45,46,47,48,4
    9,50,51,52,53,54,55,56,57
    ,58,59,60,61,62);/q;+4/p-
    2/t23-,24-,41+,42+;/m1./s
    1;
    MENOACMQLVBAQR-QIISWYHFSA-L    		 C[C@@]1([C@@H](C2=[N]3C1=Cc4c(c(c5n4[Ni+
    2]36[N]7=C(C=C8N6C(=C2)[C@@]([C@@H]8CCC(
    =O)O)(C)CC(=O)O)C(=C(C7=C5)CCC(=O)O)CC(=
    O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O; C
    [C]1(CC(O)=O)[CH](CCC(O)=O)C2=NC1=Cc3n4[
    Ni++][N]5C(=CC6=NC(=Cc4c(CCC(O)=O)c3CC(O
    )=O)C(=C6CC(O)=O)CCC(O)=O)[CH](CCC(O)=O)
    [C](C)(CC(O)=O)C5=C2; CC1(C(C2=[N]3C1=Cc
    4c(c(c5n4[Ni+2]36[N]7=C(C=C8N6C(=C2)C(C8
    CCC(=O)O)(C)CC(=O)O)C(=C(C7=C5)CCC(=O)O)
    CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)
    O; C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=NC1=
    Cc3n4[Ni++][N@]5C(=CC6=NC(=Cc4c(CCC(O)=O
    )c3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[C@@H](
    CCC(O)=O)[C@](C)(CC(O)=O)C5=C2    		 nickel-sirohydrochlorin
    20172 F0M
    ZINC000036072255    		 1 C7 H7 N O4 InChI=1S/C7H7NO4/c1-12-7-
    4-5(8(10)11)2-3-6(7)9/h2-
    4,9H,1H3;
    IZLVFLOBTPURLP-UHFFFAOYSA-N    		 COc1cc(ccc1O)N(=O)=O; COc1cc(ccc1O)[N](=
    O)=O; COc1c(O)ccc(c1)N(=O)=O    		 2-methoxy-4-nitrophenol;
    4-Nitroguaiacol
    20173 F0N 2 C20 H19 N3 O InChI=1S/C20H19N3O/c24-20
    -13-7-2-1-6-12(13)18(23-2
    0)17-14-8-3-4-9-15(14)22-
    19(17)16-10-5-11-21-16/h1
    -4,6-9,16,18,21-22H,5,10-
    11H2,(H,23,24)/t16-,18+/m
    1/s1;
    ZSGGJAFOTVJSHX-AEFFLSMTSA-N    		 c1ccc2c(c1)c(c([nH]2)[C@H]3CCCN3)[C@@H]4
    c5ccccc5C(=O)N4; O=C1N[CH](c2ccccc12)c3c
    ([nH]c4ccccc34)[CH]5CCCN5; O=C1N[C@@H](c
    2ccccc12)c3c([nH]c4ccccc34)[C@H]5CCCN5;
    c1ccc2c(c1)c(c([nH]2)C3CCCN3)C4c5ccccc5C
    (=O)N4    		 (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one
    20174 F0O
    CHEMBL2228305
    ZINC000001394516    		 2 C4 H2 Cl N O2 S InChI=1S/C4H2ClNO2S/c5-4-
    6-1-2(9-4)3(7)8/h1H,(H,7,
    8);
    HNJOKQPEJIWTRF-UHFFFAOYSA-N    		 c1c(sc(n1)Cl)C(=O)O; OC(=O)c1sc(Cl)nc1 2-chloranyl-1,3-thiazole-5-carboxylic acid
    20175 F0P
    CHEMBL4067973    		 4 C24 H32 N8 O6 InChI=1S/C24H32N8O6/c25-1
    5(24(36)37)5-2-7-31(8-6-1
    3-3-1-4-14(9-13)21(27)35)
    10-16-18(33)19(34)23(38-1
    6)32-12-30-17-20(26)28-11
    -29-22(17)32/h1,3-4,9,11-
    12,15-16,18-19,23,33-34H,
    2,5-8,10,25H2,(H2,27,35)(
    H,36,37)(H2,26,28,29)/t15
    -,16+,18+,19+,23+/m0/s1;
    HSCPXDPGPWYINM-NMNPZVDOSA-N    		 c1cc(cc(c1)C(=O)N)CCN(CCC[C@@H](C(=O)O)N
    )C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3n
    cnc4N)O)O; N[C@@H](CCCN(CCc1cccc(c1)C(N)
    =O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4
    c(N)ncnc34)C(O)=O; c1cc(cc(c1)C(=O)N)CCN
    (CCCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4
    N)O)O; c12ncnc(c1ncn2C3OC(C(C3O)O)CN(CCC
    C(N)C(O)=O)CCc4cccc(C(N)=O)c4)N; N[CH](C
    CCN(CCc1cccc(c1)C(N)=O)C[CH]2O[CH]([CH](
    O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O    		 (2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
    20176 F0Q 1 C23 H27 Br N8 O2 InChI=1S/C23H27BrN8O2/c1-
    30-28-21(27-29-30)15-31(1
    4-16-8-10-17(25)11-9-16)2
    3(34)26-13-22(33)32-12-4-
    7-20(32)18-5-2-3-6-19(18)
    24/h2-3,5-6,8-11,20H,4,7,
    12-15,25H2,1H3,(H,26,34)/
    t20-/m1/s1;
    DZZMUGFFAZZVFF-HXUWFJFHSA-N    		 Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N3CCC
    [C@@H]3c4ccccc4Br)n1; Cn1nnc(CN(Cc2ccc(N
    )cc2)C(=O)NCC(=O)N3CCC[CH]3c4ccccc4Br)n1
    ; Cn1nc(nn1)CN(Cc2ccc(cc2)N)C(=O)NCC(=O)
    N3CCCC3c4ccccc4Br; Cn1nc(nn1)CN(Cc2ccc(c
    c2)N)C(=O)NCC(=O)N3CCC[C@@H]3c4ccccc4Br    		 1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea
    20177 F0R
    CHEMBL1363533
    ZINC000008683551    		 1 C13 H14 N2 O S InChI=1S/C13H14N2OS/c1-10
    -5-2-3-7-12(10)15-13(17)1
    4-9-11-6-4-8-16-11/h2-8H,
    9H2,1H3,(H2,14,15,17);
    MHRQBOZRJSWRDY-UHFFFAOYSA-N    		 Cc1ccccc1NC(=S)NCc2ccco2; Cc1ccccc1NC(=S
    )NCc2occc2    		 1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
    20178 F0S
    ZINC000584905542    		 1 C29 H27 F N6 O5 InChI=1S/C29H27FN6O5/c1-1
    5-25(28(38)34-18-8-10-22-
    17(11-18)13-32-36-22)26(3
    5-29(39)33-15)16-7-9-21(3
    0)19(12-16)27(37)31-14-20
    -23(40-2)5-4-6-24(20)41-3
    /h4-13,26H,14H2,1-3H3,(H,
    31,37)(H,32,36)(H,34,38)(
    H2,33,35,39)/t26-/m0/s1;
    KQJWWWZXJNOLQF-SANMLTNESA-N    		 CC1=C([C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NC
    c3c(cccc3OC)OC)F)C(=O)Nc4ccc5c(c4)cn[nH]
    5; COc1cccc(OC)c1CNC(=O)c2cc(ccc2F)[C@@H
    ]3NC(=O)NC(=C3C(=O)Nc4ccc5[nH]ncc5c4)C;
    COc1cccc(OC)c1CNC(=O)c2cc(ccc2F)[CH]3NC(
    =O)NC(=C3C(=O)Nc4ccc5[nH]ncc5c4)C; CC1=C
    (C(NC(=O)N1)c2ccc(c(c2)C(=O)NCc3c(cccc3O
    C)OC)F)C(=O)Nc4ccc5c(c4)cn[nH]5    		 (4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide
    20179 F0T 1 C16 H23 N3 O3 InChI=1S/C16H23N3O3/c1-2-
    22-15(20)9-18-16(21)19(10
    -12-3-4-12)11-13-5-7-14(1
    7)8-6-13/h5-8,12H,2-4,9-1
    1,17H2,1H3,(H,18,21);
    PBAIODNVOMWARE-UHFFFAOYSA-N    		 CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)CC2CC2; CC
    OC(=O)CNC(=O)N(CC1CC1)Cc2ccc(N)cc2    		 ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate
    20180 F0U
    CHEMBL399318
    ZINC000028956875    		 12 C18 H14 Br Cl2 N5 O2 InChI=1S/C18H14BrCl2N5O2/
    c1-9-6-10(20)7-11(17(27)2
    2-2)15(9)24-18(28)13-8-14
    (19)25-26(13)16-12(21)4-3
    -5-23-16/h3-8H,1-2H3,(H,2
    2,27)(H,24,28);
    PSOVNZZNOMJUBI-UHFFFAOYSA-N    		 Cc1cc(cc(c1NC(=O)c2cc(nn2c3c(cccn3)Cl)Br
    )C(=O)NC)Cl; CNC(=O)c1cc(Cl)cc(C)c1NC(=O
    )c2cc(Br)nn2c3ncccc3Cl    		 5-bromanyl-N-[4-chloranyl-2-methyl-6-(methylcarbamoyl)phenyl]-2-(3-chloranylpyridin-2-yl)pyrazole-3-carboxamide
    20181 F0V 1 C20 H19 Cl N5 InChI=1S/C20H18ClN5/c1-13
    -8-9-16(12-17(13)21)23-19
    -10-14(2)22-20-24-18(25-2
    6(19)20)11-15-6-4-3-5-7-1
    5/h3-10,12H,11H2,1-2H3,(H
    ,22,23,24,25)/p+1;
    QGHMESXINCFELP-UHFFFAOYSA-O    		 c1(c(Cl)cc(cc1)Nc4[n+]3c(nc(Cc2ccccc2)n3
    )nc(C)c4)C; Cc1cc(Nc2ccc(C)c(Cl)c2)[n+]3
    nc(Cc4ccccc4)[nH]c3n1; Cc1ccc(cc1Cl)Nc2c
    c(nc3[n+]2nc([nH]3)Cc4ccccc4)C    		 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
    20182 F0W 1 C15 H21 N7 O3 InChI=1S/C15H21N7O3/c1-3-
    25-14(23)8-17-15(24)22(10
    -13-18-20-21(2)19-13)9-11
    -4-6-12(16)7-5-11/h4-7H,3
    ,8-10,16H2,1-2H3,(H,17,24
    );
    NVGCFZKHSYMFIM-UHFFFAOYSA-N    		 CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2nnn(C)n
    2; CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2nnn(
    n2)C    		 ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate
    20183 F0X 5 C42 H44 Co N4 O16 InChI=1S/C42H46N4O16.Co/c
    1-41(17-39(59)60)23(5-9-3
    5(51)52)29-14-27-21(11-37
    (55)56)19(3-7-33(47)48)25
    (43-27)13-26-20(4-8-34(49
    )50)22(12-38(57)58)28(44-
    26)15-31-42(2,18-40(61)62
    )24(6-10-36(53)54)30(46-3
    1)16-32(41)45-29;/h13-16,
    23-24H,3-12,17-18H2,1-2H3
    ,(H10,43,44,45,46,47,48,4
    9,50,51,52,53,54,55,56,57
    ,58,59,60,61,62);/q;+4/p-
    2/t23-,24-,41+,42+;/m1./s
    1;
    RDAZHPPNZOKNBE-QIISWYHFSA-L    		 C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=NC1=Cc3
    n4[Co++][N@@]5C(=CC6=NC(=Cc4c(CCC(O)=O)c
    3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[C@@H](CC
    C(O)=O)[C@](C)(CC(O)=O)C5=C2; C[C@@]1([C
    @@H](C2=[N]3C1=Cc4c(c(c5n4[Co+2]36[N]7=C
    (C=C8N6C(=C2)[C@@]([C@@H]8CCC(=O)O)(C)CC
    (=O)O)C(=C(C7=C5)CCC(=O)O)CC(=O)O)CCC(=O
    )O)CC(=O)O)CCC(=O)O)CC(=O)O; CC1(C(C2=[N
    ]3C1=Cc4c(c(c5n4[Co+2]36[N]7=C(C=C8N6C(=
    C2)C(C8CCC(=O)O)(C)CC(=O)O)C(=C(C7=C5)CC
    C(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
    )CC(=O)O; C[C]1(CC(O)=O)[CH](CCC(O)=O)C2
    =NC1=Cc3n4[Co++][N]5C(=CC6=NC(=Cc4c(CCC(
    O)=O)c3CC(O)=O)C(=C6CC(O)=O)CCC(O)=O)[CH
    ](CCC(O)=O)[C](C)(CC(O)=O)C5=C2    		 cobalt-sirohydrochlorin
    20184 F0Y
    CHEMBL4062786    		 2 C24 H28 N6 O2 InChI=1S/C24H28N6O2/c1-16
    -6-7-21-22(26-16)29-23(28
    -21)27-20(8-11-25)19-5-3-
    4-18(15-19)14-17-9-12-30(
    13-10-17)24(31)32-2/h3-7,
    15,17,20H,8-10,12-14H2,1-
    2H3,(H2,26,27,28,29)/t20-
    /m1/s1;
    NAKOGAFXAQIHDB-HXUWFJFHSA-N    		 COC(=O)N1CCC(CC1)Cc2cccc(c2)[C@@H](CC#N)
    Nc3[nH]c4nc(C)ccc4n3; C(=O)(N1CCC(CC1)Cc
    4cc(C(Nc2nc3c(n2)ccc(n3)C)CC#N)ccc4)OC;
    Cc1ccc2c(n1)[nH]c(n2)N[C@H](CC#N)c3cccc(
    c3)CC4CCN(CC4)C(=O)OC; Cc1ccc2c(n1)[nH]c
    (n2)NC(CC#N)c3cccc(c3)CC4CCN(CC4)C(=O)OC
    ; COC(=O)N1CCC(CC1)Cc2cccc(c2)[CH](CC#N)
    Nc3[nH]c4nc(C)ccc4n3    		 methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate
    20185 F0Z
    CHEMBL3974304
    ZINC000000168927    		 6 C10 H12 N2 S InChI=1S/C10H12N2S/c13-9-
    5-2-1-4-8(9)10-11-6-3-7-1
    2-10/h1-2,4-5,13H,3,6-7H2
    ,(H,11,12);
    DUHDUYRXLGSMLQ-UHFFFAOYSA-N    		 c1ccc(c(c1)C2=NCCCN2)S; Sc1ccccc1C2=NCCC
    N2    		 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol
    20186 F10
    CHEMBL226471
    DB07728
    ZINC000016052794    		 2 C18 H14 F N3 O InChI=1S/C18H14FN3O/c19-1
    4-4-2-1-3-12(14)17-9-11(5
    -7-20-17)16-10-13-15(22-1
    6)6-8-21-18(13)23/h1-5,7,
    9-10,22H,6,8H2,(H,21,23);
    XJJYJNMNYDNXNO-UHFFFAOYSA-N    		 Fc1ccccc1c4nccc(c3cc2C(=O)NCCc2n3)c4; c1
    ccc(c(c1)c2cc(ccn2)c3cc4c([nH]3)CCNC4=O)
    F; Fc1ccccc1c2cc(ccn2)c3[nH]c4CCNC(=O)c4
    c3    		 2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
    20187 F11
    CHEMBL179732    		 1 C31 H36 N4 InChI=1S/C31H36N4/c1(10-2
    0-32-30-22-12-2-6-16-26(2
    2)34-27-17-7-3-13-23(27)3
    0)11-21-33-31-24-14-4-8-1
    8-28(24)35-29-19-9-5-15-2
    5(29)31/h2,4,6,8,12,14,16
    ,18H,1,3,5,7,9-11,13,15,1
    7,19-21H2,(H,32,34)(H,33,
    35);
    NECDJQNRWSICKG-UHFFFAOYSA-N    		 C(CCNc1c2CCCCc2nc3ccccc13)CCNc4c5CCCCc5n
    c6ccccc46; n2c1c(cccc1)c(c3c2CCCC3)NCCCC
    CNc4c6c(nc5c4CCCC5)cccc6; c1ccc2c(c1)c(c
    3c(n2)CCCC3)NCCCCCNc4c5ccccc5nc6c4CCCC6    		 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMINE
    20188 F12
    CHEMBL1213612
    ZINC000001389744    		 9 C7 H7 N O3 S InChI=1S/C7H7NO3S/c1-4(9)
    8-6-5(7(10)11)2-3-12-6/h2
    -3H,1H3,(H,8,9)(H,10,11);
    RCEBHKDQZCVBTC-UHFFFAOYSA-N    		 O=C(O)c1c(scc1)NC(=O)C; CC(=O)Nc1sccc1C(
    O)=O; CC(=O)Nc1c(ccs1)C(=O)O    		 2-(ACETYLAMINO)THIOPHENE-3-CARBOXYLIC ACID
    20189 F13
    CHEMBL1213447
    DB07729
    ZINC000006742509    		 4 C14 H10 F N5 O InChI=1S/C14H10FN5O/c15-1
    1-5-1-4-10(7-11)14(21)16-
    12-6-2-3-9(8-12)13-17-19-
    20-18-13/h1-8H,(H,16,21)(
    H,17,18,19,20);
    GAKOBKPDJJGRIL-UHFFFAOYSA-N    		 Fc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3; F
    c1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3; c1cc(
    cc(c1)NC(=O)c2cccc(c2)F)c3[nH]nnn3    		 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
    20190 F14 2 C21 H21 N5 O3 InChI=1S/C21H21N5O3/c1-13
    -11-19(27)26-21(22-13)24-
    20(25-26)23-14(2)15-5-4-6
    -18(12-15)29-17-9-7-16(28
    -3)8-10-17/h4-10,12,14H,1
    1H2,1-3H3,(H,23,25)/t14-/
    m1/s1;
    URYYGXLOJAHXGW-CQSZACIVSA-N    		 CC1=Nc2nc(nn2C(=O)C1)NC(C)c3cccc(c3)Oc4c
    cc(cc4)OC; COc1ccc(Oc2cccc(c2)[C@@H](C)N
    c3nn4C(=O)CC(=Nc4n3)C)cc1; c1(ccc(cc1)Oc
    4cc(C(Nc3nc2N=C(CC(=O)n2n3)C)C)ccc4)OC;
    COc1ccc(Oc2cccc(c2)[CH](C)Nc3nn4C(=O)CC(
    =Nc4n3)C)cc1; CC1=Nc2nc(nn2C(=O)C1)N[C@H
    ](C)c3cccc(c3)Oc4ccc(cc4)OC    		 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
    20191 F15
    CHEMBL460025
    ZINC000030731069    		 15 C15 H30 O2 InChI=1S/C15H30O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15(16)17/h2-14H2,1H3,(H
    ,16,17);
    WQEPLUUGTLDZJY-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCC(=O)O; CCCCCCCCCCCCCCC(O)
    =O; O=C(O)CCCCCCCCCCCCCC    		 PENTADECANOIC ACID
    20192 F16
    DB07730    		 1 C9 H7 N O4 S InChI=1S/C9H7NO4S/c11-7-3
    -1-2-6(4-7)8-5-9(12)10-15
    (8,13)14/h1-5,11H,(H,10,1
    2);
    FJABEDRGNJSWCC-UHFFFAOYSA-N    		 O=C2C=C(c1cccc(O)c1)S(=O)(=O)N2; c1cc(cc
    (c1)O)C2=CC(=O)NS2(=O)=O; Oc1cccc(c1)C2=
    CC(=O)N[S]2(=O)=O    		 5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE
    20193 F17
    ZINC000038444140    		 1 C32 H29 N5 O9 S2 InChI=1S/C32H29N5O9S2/c33
    -31(41)24(14-20-6-10-22(1
    1-7-20)26-17-29(39)36-47(
    26,43)44)35-32(42)25(15-1
    9-4-2-1-3-5-19)34-28(38)1
    6-21-8-12-23(13-9-21)27-1
    8-30(40)37-48(27,45)46/h1
    -13,17-18,24-25H,14-16H2,
    (H2,33,41)(H,34,38)(H,35,
    42)(H,36,39)(H,37,40)/t24
    -,25-/m0/s1;
    UFODMKCMIALWNE-DQEYMECFSA-N    		 NC(=O)[CH](Cc1ccc(cc1)C2=CC(=O)N[S]2(=O)
    =O)NC(=O)[CH](Cc3ccccc3)NC(=O)Cc4ccc(cc4
    )C5=CC(=O)N[S]5(=O)=O; NC(=O)[C@H](Cc1cc
    c(cc1)C2=CC(=O)N[S]2(=O)=O)NC(=O)[C@H](C
    c3ccccc3)NC(=O)Cc4ccc(cc4)C5=CC(=O)N[S]5
    (=O)=O; O=C5C=C(c1ccc(cc1)CC(=O)NC(C(=O)
    NC(C(=O)N)Cc3ccc(C2=CC(=O)NS2(=O)=O)cc3)
    Cc4ccccc4)S(=O)(=O)N5; c1ccc(cc1)C[C@@H]
    (C(=O)N[C@@H](Cc2ccc(cc2)C3=CC(=O)NS3(=O
    )=O)C(=O)N)NC(=O)Cc4ccc(cc4)C5=CC(=O)NS5
    (=O)=O; c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)
    C3=CC(=O)NS3(=O)=O)C(=O)N)NC(=O)Cc4ccc(c
    c4)C5=CC(=O)NS5(=O)=O    		 N-{[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)PHENYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE;
    ISOTHIAZOLIDANONE ANALOGUE
    20194 F18
    ZINC000100424605    		 5 C9 H10 N6 O InChI=1S/C9H10N6O/c10-8-7
    (9(11)15-14-8)13-12-5-1-3
    -6(16)4-2-5/h1-4,16H,(H5,
    10,11,14,15)/b13-12-;
    AYZRKFOEZQBUEA-SEYXRHQNSA-N    		 c1cc(ccc1N=Nc2c([nH]nc2N)N)O; c1cc(ccc1/
    N=N\c2c([nH]nc2N)N)O; Nc1[nH]nc(N)c1N=Nc
    2ccc(O)cc2; N(=N\c1c(nnc1N)N)\c2ccc(O)cc
    2    		 4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL;
    CAN508
    20195 F19
    DB07732
    ZINC000016051903    		 2 C12 H14 N O6 P S InChI=1S/C12H14NO6PS/c14-
    20(15,16)19-8-7-13-21(17,
    18)12-6-5-10-3-1-2-4-11(1
    0)9-12/h1-6,9,13H,7-8H2,(
    H2,14,15,16);
    FCROUVVWZFPGFM-UHFFFAOYSA-N    		 O[P](O)(=O)OCCN[S](=O)(=O)c1ccc2ccccc2c1
    ; O=P(O)(O)OCCNS(=O)(=O)c2ccc1c(cccc1)c2
    ; c1ccc2cc(ccc2c1)S(=O)(=O)NCCOP(=O)(O)O    		 2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE
    20196 F1A
    ZINC000000185211    		 4 C9 H13 N O2 S InChI=1S/C9H13NO2S/c1-6-4
    -7(2)9(8(3)5-6)13(10,11)1
    2/h4-5H,1-3H3,(H2,10,11,1
    2);
    YECJUZIGFPJWGQ-UHFFFAOYSA-N    		 Cc1cc(C)c(c(C)c1)[S](N)(=O)=O; Cc1cc(c(c
    (c1)C)S(=O)(=O)N)C; O=S(=O)(N)c1c(cc(cc1
    C)C)C    		 2,4,6-trimethylbenzenesulfonamide
    20197 F1B 2 C23 H25 N3 O2 InChI=1S/C23H25N3O2/c1-15
    (27)17-8-9-20-19(14-17)21
    (23(28)25-20)22(16-6-4-3-
    5-7-16)24-18-10-12-26(2)1
    3-11-18/h3-9,14,18,24H,10
    -13H2,1-2H3,(H,25,28)/b22
    -21-;
    WPYXXIHXRUGCDD-DQRAZIAOSA-N    		 CN1CCC(CC1)NC(c2ccccc2)=C3C(=O)Nc4ccc(cc
    34)C(C)=O; CC(=O)c1ccc2c(c1)C(=C(c3ccccc
    3)NC4CCN(CC4)C)C(=O)N2; CC(=O)c1ccc2c(c1
    )/C(=C(\c3ccccc3)/NC4CCN(CC4)C)/C(=O)N2;
    CN1CCC(CC1)NC(/c2ccccc2)=C3\C(=O)Nc4ccc
    (cc34)C(C)=O    		 (3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one
    20198 F1C 2 C23 H20 N2 O4 InChI=1S/C23H20N2O4/c1-14
    (26)24-21-7-3-5-16(12-21)
    18-9-19(11-20(10-18)23(28
    )29)17-6-4-8-22(13-17)25-
    15(2)27/h3-13H,1-2H3,(H,2
    4,26)(H,25,27)(H,28,29);
    LLQUGHILDVUZIW-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3cccc(NC(C)
    =O)c3)C(O)=O; CC(=O)Nc1cccc(c1)c2cc(cc(c
    2)C(=O)O)c3cccc(c3)NC(=O)C    		 3,5-bis(3-acetamidophenyl)benzoic acid
    20199 F1D 2 C22 H25 N7 O4 InChI=1S/C22H25N7O4/c1-14
    -12-19(30)29-21(24-14)26-
    20(27-29)25-18(6-9-23)15-
    4-3-5-17(13-15)33-16-7-10
    -28(11-8-16)22(31)32-2/h3
    -5,13,16,18H,6-8,10-12H2,
    1-2H3,(H,25,27)/t18-/m1/s
    1;
    BAVCOKCQUYWPLU-GOSISDBHSA-N    		 CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)O
    C4CCN(CC4)C(=O)OC; CC1=Nc2nc(nn2C(=O)C1)
    N[C@H](CC#N)c3cccc(c3)OC4CCN(CC4)C(=O)OC
    ; C(=O)(N4CCC(Oc3cc(C(Nc1nn2C(=O)CC(=Nc2
    n1)C)CC#N)ccc3)CC4)OC; COC(=O)N1CCC(CC1)
    Oc2cccc(c2)[CH](CC#N)Nc3nn4C(=O)CC(=Nc4n
    3)C; COC(=O)N1CCC(CC1)Oc2cccc(c2)[C@@H](
    CC#N)Nc3nn4C(=O)CC(=Nc4n3)C    		 methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate
    20200 F1E 1 C16 H22 N6 O3 InChI=1S/C16H22N6O3/c1-3-
    25-15(23)8-18-16(24)22(11
    -14-10-21(2)20-19-14)9-12
    -4-6-13(17)7-5-12/h4-7,10
    H,3,8-9,11,17H2,1-2H3,(H,
    18,24);
    GPGRCPHGBRLBEI-UHFFFAOYSA-N    		 CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2cn(C)nn
    2; CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2cn(n
    n2)C    		 ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate
    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