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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    47801 Y1Q 1 C22 H25 F3 N6 O4 S InChI=1S/C22H25F3N6O4S/c1
    -15-27-29-31(28-15)14-17-
    13-18(22(23,24)25)5-3-16(
    17)4-10-21(32)30(2)11-12-
    35-19-6-8-20(9-7-19)36(26
    ,33)34/h3,5-9,13H,4,10-12
    ,14H2,1-2H3,(H2,26,33,34);
    RBUHUBXITSEUQK-UHFFFAOYSA-N    		 Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N(C)CCOc3ccc(
    cc3)S(=O)(=O)N)C(F)(F)F; CN(CCOc1ccc(cc1
    )[S](N)(=O)=O)C(=O)CCc2ccc(cc2Cn3nnc(C)n
    3)C(F)(F)F; NS(=O)(=O)c1ccc(cc1)OCCN(C)C
    (=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F    		 N-methyl-3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}-N-[2-(4-sulfamoylphenoxy)ethyl]propanamide
    47802 Y1R
    ZINC000037908559    		 2 C5 H8 N2 O InChI=1S/C5H8N2O/c1-4(8)5
    -2-3-6-7-5/h2-4,8H,1H3,(H
    ,6,7)/t4-/m0/s1;
    CABHXTNYNGUYFF-BYPYZUCNSA-N    		 CC(O)c1ccn[NH]1; C[C@@H](c1ccn[nH]1)O; C
    [C@H](O)c1[nH]ncc1; CC(c1ccn[nH]1)O; C[C
    H](O)c1[nH]ncc1    		 (1S)-1-(1H-pyrazol-5-yl)ethan-1-ol
    47803 Y1S 1 C12 H14 F3 N3 O3 InChI=1S/C12H14F3N3O3/c13
    -12(14,15)8-16-11(20)18-5
    -3-17(4-6-18)10(19)9-2-1-
    7-21-9/h1-2,7H,3-6,8H2,(H
    ,16,20);
    IWBAEWXJNBZVON-UHFFFAOYSA-N    		 FC(F)(F)CNC(=O)N1CCN(CC1)C(=O)c2occc2; N
    2(CCN(C(=O)c1ccco1)CC2)C(NCC(F)(F)F)=O;
    c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F    		 4-(furan-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
    47804 Y1T 4 C28 H24 Cl F6 N7 O4 InChI=1S/C28H24ClF6N7O4/c
    1-38-8-11-2-4-13-17(6-11)
    42(28(45)46-10-14-19(31)2
    1(33)23(35)22(34)20(14)32
    )18(9-39-27(36)37)24(13)4
    1-26(44)25(43)40-12-3-5-1
    5(29)16(30)7-12/h2-7,18,2
    4,38H,8-10H2,1H3,(H,40,43
    )(H,41,44)(H4,36,37,39)/t
    18-,24+/m1/s1;
    ZLEHMUPVIABTKG-KOSHJBKYSA-N    		 CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)
    c3)[C@@H](CNC(N)=N)N(C(=O)OCc4c(F)c(F)c(
    F)c(F)c4F)c2c1; CNCc1ccc2c(c1)N(C(C2NC(=
    O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)C(=O)OC
    c4c(c(c(c(c4F)F)F)F)F; Clc1ccc(cc1F)NC(=
    O)C(=O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCc
    1c(F)c(F)c(F)c(F)c1F)CNC; [H]/N=C(/N)\NC
    [C@@H]1[C@H](c2ccc(cc2N1C(=O)OCc3c(c(c(c
    (c3F)F)F)F)F)CNC)NC(=O)C(=O)Nc4ccc(c(c4)
    F)Cl; CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl
    )c(F)c3)[CH](CNC(N)=N)N(C(=O)OCc4c(F)c(F
    )c(F)c(F)c4F)c2c1    		 (pentafluorophenyl)methyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    47805 Y1U 1 C21 H19 Cl2 N5 O2 InChI=1S/C21H19Cl2N5O2/c1
    -27-19-14(12-28(21(27)30)
    18-15(22)8-5-9-16(18)23)1
    0-24-20(26-19)25-11-17(29
    )13-6-3-2-4-7-13/h2-10,17
    ,29H,11-12H2,1H3,(H,24,25
    ,26);
    YYLSSOPTVUREJF-UHFFFAOYSA-N    		 CN1C(=O)N(Cc2cnc(NC[CH](O)c3ccccc3)nc12)
    c4c(Cl)cccc4Cl; CN1c2c(cnc(n2)NCC(c3cccc
    c3)O)CN(C1=O)c4c(cccc4Cl)Cl; Clc1cccc(Cl
    )c1N1Cc2cnc(nc2N(C)C1=O)NCC(O)c1ccccc1;
    CN1C(=O)N(Cc2cnc(NC[C@H](O)c3ccccc3)nc12
    )c4c(Cl)cccc4Cl; CN1c2c(cnc(n2)NC[C@@H](
    c3ccccc3)O)CN(C1=O)c4c(cccc4Cl)Cl    		 3-(2,6-dichlorophenyl)-7-{[(2R)-2-hydroxy-2-phenylethyl]amino}-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    47806 Y1V 0 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c1-4(3
    -7)2-5(8)6(9)10/h4-5H,2-3
    ,7-8H2,1H3,(H,9,10)/t4-,5
    +/m1/s1;
    SKMVYVWGMUZLIX-UHNVWZDZSA-N    		 C[C@H](C[C@@H](C(=O)O)N)CN; C[C@@H](CN)C
    [C@H](N)C(O)=O; C(O)(=O)C(CC(CN)C)N; CC(
    CC(C(=O)O)N)CN; C[CH](CN)C[CH](N)C(O)=O    		 (4R)-5-amino-L-leucine
    47807 Y1W 2 C25 H27 F N2 O6 InChI=1S/C25H27FN2O6/c1-3
    0-17-3-4-20-18(9-17)25(19
    (26)12-28-20)21(29)10-24-
    33-13-16(14-34-24)27-11-1
    5-2-5-22-23(8-15)32-7-6-3
    1-22/h2-5,8-9,12,16,21,24
    ,27,29H,6-7,10-11,13-14H2
    ,1H3/t16-,21-,24-/m0/s1;
    OWUGLCKBNARAPP-SWDVRCMSSA-N    		 COc1ccc2c(c1)c(c(cn2)F)C(CC3OCC(CO3)NCc4
    ccc5c(c4)OCCO5)O; COc1ccc2ncc(F)c([C@@H]
    (O)C[C@@H]3OC[C@H](CO3)NCc4ccc5OCCOc5c4)
    c2c1; OC(CC1OCC(CO1)NCc1ccc2OCCOc2c1)c1c
    2cc(OC)ccc2ncc1F; COc1ccc2ncc(F)c([CH](O
    )C[CH]3OC[CH](CO3)NCc4ccc5OCCOc5c4)c2c1;
    COc1ccc2c(c1)c(c(cn2)F)[C@H](CC3OCC(CO3
    )NCc4ccc5c(c4)OCCO5)O    		 (1S)-2-[(2r,5S)-5-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethan-1-ol
    47808 Y1X 4 C23 H27 Cl F N7 O4 InChI=1S/C23H27ClFN7O4/c1
    -3-36-23(35)32-17-8-12(10
    -28-2)4-6-14(17)19(18(32)
    11-29-22(26)27)31-21(34)2
    0(33)30-13-5-7-15(24)16(2
    5)9-13/h4-9,18-19,28H,3,1
    0-11H2,1-2H3,(H,30,33)(H,
    31,34)(H4,26,27,29)/t18-,
    19+/m1/s1;
    XKEOWEYHUQNCGZ-MOPGFXCFSA-N    		 CCOC(=O)N1c2cc(ccc2C(C1CNC(=N)N)NC(=O)C(
    =O)Nc3ccc(c(c3)F)Cl)CNC; [H]/N=C(/N)\NC[
    C@@H]1[C@H](c2ccc(cc2N1C(=O)OCC)CNC)NC(=
    O)C(=O)Nc3ccc(c(c3)F)Cl; CCOC(=O)N1[CH](
    CNC(N)=N)[CH](NC(=O)C(=O)Nc2ccc(Cl)c(F)c
    2)c3ccc(CNC)cc13; Clc1ccc(cc1F)NC(=O)C(=
    O)NC1c2ccc(cc2N(C1CNC(=N)N)C(=O)OCC)CNC;
    CCOC(=O)N1[C@H](CNC(N)=N)[C@@H](NC(=O)C
    (=O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13    		 ethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    47809 Y1Y 0 C11 H15 N O5 S InChI=1S/C11H15NO5S/c1-6-
    2-3-9(18-6)11(16)17-5-8(1
    3)7(12)4-10(14)15/h2-3,7-
    8,13H,4-5,12H2,1H3,(H,14,
    15)/t7-,8+/m0/s1;
    KXRRUTLJMZJEOR-JGVFFNPUSA-N    		 Cc1ccc(s1)C(=O)OC[C@H]([C@H](CC(=O)O)N)O
    ; Cc1sc(cc1)C(=O)OC[C@@H](O)[C@@H](N)CC(
    O)=O; Cc1ccc(s1)C(=O)OCC(C(CC(=O)O)N)O;
    Cc1sc(cc1)C(=O)OC[CH](O)[CH](N)CC(O)=O;
    Cc1sc(cc1)C(=O)OCC(C(N)CC(O)=O)O    		 3-amino-2,3-dideoxy-5-O-(5-methylthiophene-2-carbonyl)-D-erythro-pentonic acid
    47810 Y1Z
    CHEMBL3108801
    ZINC000098209626    		 2 C26 H23 Cl N6 O3 S InChI=1S/C26H23ClN6O3S/c1
    -17-28-29-26-20-7-3-2-6-1
    9(20)25(30-33(17)26)18-10
    -11-23(32-12-14-36-15-13-
    32)22(16-18)31-37(34,35)2
    4-9-5-4-8-21(24)27/h2-11,
    16,31H,12-15H2,1H3;
    WLUMGCPGWDQOSB-UHFFFAOYSA-N    		 Clc1ccccc1S(=O)(=O)Nc5cc(c4nn2c(nnc2C)c3
    ccccc34)ccc5N6CCOCC6; Cc1nnc2n1nc(c3c2cc
    cc3)c4ccc(c(c4)NS(=O)(=O)c5ccccc5Cl)N6CC
    OCC6; Cc1nnc2n1nc(c3ccc(N4CCOCC4)c(N[S](
    =O)(=O)c5ccccc5Cl)c3)c6ccccc26    		 2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide
    47811 Y21
    CHEMBL4856594    		 4 C20 H22 F N3 O4 InChI=1S/C20H22FN3O4/c1-1
    0-9-28-17-15-11(6-13(19(2
    6)27)18(25)24(10)15)7-14(
    21)16(17)23-5-2-12(8-23)2
    0(22)3-4-20/h6-7,10,12H,2
    -5,8-9,22H2,1H3,(H,26,27)
    /t10-,12+/m0/s1;
    KUJKUYSIFHKKCZ-CMPLNLGQSA-N    		 C[CH]1COc2c(N3CC[CH](C3)C4(N)CC4)c(F)cc5
    C=C(C(O)=O)C(=O)N1c25; C[C@H]1COc2c3c(cc
    (c2N4CC[C@H](C4)C5(CC5)N)F)C=C(C(=O)N31)
    C(=O)O; CC1COc2c3c(cc(c2N4CCC(C4)C5(CC5)
    N)F)C=C(C(=O)N31)C(=O)O; c1(cc4c5c(c1N2C
    CC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C
    )F; C[C@H]1COc2c(N3CC[C@H](C3)C4(N)CC4)c
    (F)cc5C=C(C(O)=O)C(=O)N1c25    		 (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
    47812 Y22
    CHEMBL4576609
    ZINC000219656859    		 2 C18 H11 F6 N3 O2 InChI=1S/C18H11F6N3O2/c19
    -17(20,21)10-3-1-9(2-4-10
    )8-25-15-14(16(28)29)26-1
    2-6-5-11(18(22,23)24)7-13
    (12)27-15/h1-7H,8H2,(H,25
    ,27)(H,28,29);
    FEJSMMIZTOMLEL-UHFFFAOYSA-N    		 c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=
    O)O)C(F)(F)F; OC(=O)c1nc2ccc(cc2nc1NCc3c
    cc(cc3)C(F)(F)F)C(F)(F)F; FC(F)(F)c1ccc(
    cc1)CNc2nc3cc(ccc3nc2C(=O)O)C(F)(F)F    		 6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid
    47813 Y23 1 C25 H22 Cl N5 O InChI=1S/C25H22ClN5O/c26-
    19-5-7-23-22(11-19)21-9-1
    0-30(25(32)8-6-20-13-28-1
    6-29-20)15-24(21)31(23)14
    -18-3-1-17(12-27)2-4-18/h
    1-5,7,11,13,16H,6,8-10,14
    -15H2,(H,28,29);
    WFAGAJXFSDAQQY-UHFFFAOYSA-N    		 Clc1ccc2n(Cc3ccc(cc3)C#N)c4CN(CCc4c2c1)C
    (=O)CCc5[nH]cnc5; N#Cc1ccc(cc1)Cn1c2ccc(
    Cl)cc2c2CCN(Cc12)C(=O)CCc1cnc[NH]1; c1cc
    (ccc1Cn2c3ccc(cc3c4c2CN(CC4)C(=O)CCc5cnc
    [nH]5)Cl)C#N    		 4-({6-chloro-2-[3-(1H-imidazol-5-yl)propanoyl]-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indol-9-yl}methyl)benzonitrile
    47814 Y24 1 C30 H47 N5 O5 InChI=1S/C30H47N5O5/c1-22
    (32-14-3-8-27(32)37)19-24
    (34-16-5-10-29(34)39)21-2
    5(35-17-6-11-30(35)40)20-
    23(33-15-4-9-28(33)38)12-
    18-31-13-2-7-26(31)36/h22
    -25H,2-21H2,1H3/t22-,23-,
    24+,25+/m1/s1;
    NCEAZVHIMHJKAN-NGSHPTGOSA-N    		 CC(CC(CC(CC(CCN1CCCC1=O)N2CCCC2=O)N3CCCC
    3=O)N4CCCC4=O)N5CCCC5=O; C[C@H](C[C@@H](
    C[C@H](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3C
    CCC3=O)N4CCCC4=O)N5CCCC5=O; C[CH](C[CH](
    C[CH](C[CH](CCN1CCCC1=O)N2CCCC2=O)N3CCCC
    3=O)N4CCCC4=O)N5CCCC5=O; CC(N1CCCC1=O)CC
    (CC(CC(N2CCCC2=O)CCN3CCCC3=O)N4C(=O)CCC4
    )N5CCCC5=O    		 1,1',1'',1''',1''''-[(3R,5S,7S,9R)-decane-1,3,5,7,9-pentayl]penta(pyrrolidin-2-one)
    47815 Y25
    ZINC000000164486    		 2 C5 H4 Cl N O InChI=1S/C5H4ClNO/c6-4-1-
    5(8)3-7-2-4/h1-3,8H;
    TUIDQYRZDZRHPQ-UHFFFAOYSA-N    		 c1c(cncc1Cl)O; Oc1cncc(Cl)c1 5-chloropyridin-3-ol
    47816 Y26 7 C24 H29 Cl F N7 O4 InChI=1S/C24H29ClFN7O4/c1
    -3-8-37-24(36)33-18-9-13(
    11-29-2)4-6-15(18)20(19(3
    3)12-30-23(27)28)32-22(35
    )21(34)31-14-5-7-16(25)17
    (26)10-14/h4-7,9-10,19-20
    ,29H,3,8,11-12H2,1-2H3,(H
    ,31,34)(H,32,35)(H4,27,28
    ,30)/t19-,20+/m1/s1;
    YVEFINLMFLWNTD-UXHICEINSA-N    		 [H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(
    =O)OCCC)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl;
    CCCOC(=O)N1[CH](CNC(N)=N)[CH](NC(=O)C(=
    O)Nc2ccc(Cl)c(F)c2)c3ccc(CNC)cc13; Clc1c
    cc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC(=
    N)N)C(=O)OCCC)CNC; CCCOC(=O)N1[C@H](CNC(
    N)=N)[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)
    c3ccc(CNC)cc13; CCCOC(=O)N1c2cc(ccc2C(C1
    CNC(=N)N)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC    		 propyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    47817 Y27
    CHEMBL559147
    DB08756    		 6 C14 H21 N3 O InChI=1S/C14H21N3O/c1-10(
    15)11-2-4-12(5-3-11)14(18
    )17-13-6-8-16-9-7-13/h6-1
    2H,2-5,15H2,1H3,(H,16,17,
    18)/t10-,11-,12-/m1/s1;
    IYOZTVGMEWJPKR-IJLUTSLNSA-N    		 C[C@H](C1CCC(CC1)C(=O)Nc2ccncc2)N; C[CH]
    (N)[CH]1CC[CH](CC1)C(=O)Nc2ccncc2; CC(C1
    CCC(CC1)C(=O)Nc2ccncc2)N; O=C(Nc1ccncc1)
    C2CCC(C(N)C)CC2; C[C@@H](N)[C@H]1CC[C@@H
    ](CC1)C(=O)Nc2ccncc2    		 (R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE
    47818 Y28
    CHEMBL591689
    ZINC000045337729    		 2 C18 H17 N O6 InChI=1S/C18H17NO6/c20-16
    (18(23)24)19-15(17(21)22)
    10-12-6-8-14(9-7-12)25-11
    -13-4-2-1-3-5-13/h1-9,15H
    ,10-11H2,(H,19,20)(H,21,2
    2)(H,23,24)/t15-/m1/s1;
    XBNMVIZFMMWMFD-OAHLLOKOSA-N    		 O=C(O)C(=O)NC(C(=O)O)Cc2ccc(OCc1ccccc1)c
    c2; c1ccc(cc1)COc2ccc(cc2)CC(C(=O)O)NC(=
    O)C(=O)O; OC(=O)[CH](Cc1ccc(OCc2ccccc2)c
    c1)NC(=O)C(O)=O; OC(=O)[C@@H](Cc1ccc(OCc
    2ccccc2)cc1)NC(=O)C(O)=O; c1ccc(cc1)COc2
    ccc(cc2)C[C@H](C(=O)O)NC(=O)C(=O)O    		 O-benzyl-N-(carboxycarbonyl)-D-tyrosine;
    (2R)-2-(carboxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
    47819 Y29 1 C13 H12 Cl N5 O InChI=1S/C13H12ClN5O/c1-1
    8-10-7-15-12(17-11(10)19(
    2)13(18)20)16-9-5-3-8(14)
    4-6-9/h3-7H,1-2H3,(H,15,1
    6,17);
    YVZNBVGHWAPOQZ-UHFFFAOYSA-N    		 CN1c2cnc(nc2N(C1=O)C)Nc3ccc(cc3)Cl; CN1C
    (=O)N(C)c2nc(Nc3ccc(Cl)cc3)ncc12; Clc1cc
    c(cc1)Nc1ncc2c(n1)N(C)C(=O)N2C    		 2-(4-chloroanilino)-7,9-dimethyl-7,9-dihydro-8H-purin-8-one
    47820 Y2A 5 C6 H9 O10 P InChI=1S/C6H9O10P/c7-3(8)
    1-6(12,5(10)11)2-4(9)16-1
    7(13,14)15/h12H,1-2H2,(H,
    7,8)(H,10,11)(H2,13,14,15
    )/t6-/m0/s1;
    RAAPFOXFYNTKEB-LURJTMIESA-N    		 OC(=O)C[C@](O)(CC(=O)O[P](O)(O)=O)C(O)=O
    ; C(C(CC(=O)OP(O)(O)=O)(C(=O)O)O)C(O)=O;
    C(C(=O)O)C(CC(=O)OP(=O)(O)O)(C(=O)O)O;
    OC(=O)C[C](O)(CC(=O)O[P](O)(O)=O)C(O)=O;
    C(C(=O)O)[C@](CC(=O)OP(=O)(O)O)(C(=O)O)
    O    		 (2S)-2-hydroxy-2-[2-oxo-2-(phosphonooxy)ethyl]butanedioic acid
    47821 Y2B
    CHEMBL2332793
    ZINC000095588474    		 2 C22 H29 F N4 O InChI=1S/C22H29FN4O/c1-14
    -7-18(27-22(24)8-14)10-16
    -12-25-13-21(16)28-6-5-26
    -20-11-19(20)15-3-2-4-17(
    23)9-15/h2-4,7-9,16,19-21
    ,25-26H,5-6,10-13H2,1H3,(
    H2,24,27)/t16-,19-,20+,21
    +/m1/s1;
    OPKCBCPSRYBLIJ-DBOLQNLKSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2OCCNC3CC3c4cccc(c4
    )F; Cc1cc(N)nc(C[CH]2CNC[CH]2OCCN[CH]3C[
    CH]3c4cccc(F)c4)c1; Fc1cccc(c1)C4CC4NCCO
    C2C(CNC2)Cc3nc(N)cc(c3)C; Cc1cc(nc(c1)N)
    C[C@@H]2CNC[C@@H]2OCCN[C@H]3C[C@@H]3c4cc
    cc(c4)F; Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OC
    CN[C@H]3C[C@@H]3c4cccc(F)c4)c1    		 6-{[(3R,4R)-4-(2-{[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    47822 Y2C
    ZINC000019419098    		 2 C5 H4 Cl2 N2 InChI=1S/C5H4Cl2N2/c6-3-1
    -9-2-4(7)5(3)8/h1-2H,(H2,
    8,9);
    ISIQAMHROGZHOV-UHFFFAOYSA-N    		 c1c(c(c(cn1)Cl)N)Cl; Clc1cncc(Cl)c1N; Nc
    1c(Cl)cncc1Cl    		 3,5-dichloropyridin-4-amine
    47823 Y2D
    CHEMBL5417564    		 2 C22 H20 F3 N5 O2 InChI=1S/C22H20F3N5O2/c1-
    2-21(31)29-12-19(30-11-18
    (27-28-30)16-4-3-9-26-10-
    16)20(13-29)32-14-15-5-7-
    17(8-6-15)22(23,24)25/h2-
    11,19-20H,1,12-14H2/t19-,
    20-/m1/s1;
    AZGCPBIUNCLWPF-WOJBJXKFSA-N    		 C=CC(=O)N1CC(C(C1)OCc2ccc(cc2)C(F)(F)F)n
    3cc(nn3)c4cccnc4; C=CC(=O)N1C[C@H]([C@@H
    ](C1)OCc2ccc(cc2)C(F)(F)F)n3cc(nn3)c4ccc
    nc4; FC(F)(F)c1ccc(CO[C@@H]2CN(C[C@H]2n3
    cc(nn3)c4cccnc4)C(=O)C=C)cc1; c1cc(C(F)(
    F)F)ccc1COC2C(CN(C2)C(\C=C)=O)n3cc(nn3)c
    4cccnc4; FC(F)(F)c1ccc(CO[CH]2CN(C[CH]2n
    3cc(nn3)c4cccnc4)C(=O)C=C)cc1    		 1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one;
    1-[(3~{R},4~{R})-3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
    47824 Y2E 4 C24 H26 Cl F4 N7 O4 InChI=1S/C24H26ClF4N7O4/c
    1-32-10-12-2-4-14-17(8-12
    )36(23(39)40-7-6-24(27,28
    )29)18(11-33-22(30)31)19(
    14)35-21(38)20(37)34-13-3
    -5-15(25)16(26)9-13/h2-5,
    8-9,18-19,32H,6-7,10-11H2
    ,1H3,(H,34,37)(H,35,38)(H
    4,30,31,33)/t18-,19+/m1/s
    1;
    PUALTKTUZNGQRL-MOPGFXCFSA-N    		 CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c
    3)[CH](CNC(N)=N)N(C(=O)OCCC(F)(F)F)c2c1;
    [H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C
    (=O)OCCC(F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl; Clc1ccc(cc1F)NC(=O)C(=O)NC1c2cc
    c(cc2N(C1CNC(=N)N)C(=O)OCCC(F)(F)F)CNC;
    CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl)CNC(=N)N)C(=O)OCCC(F)(F)F; CNCc1
    ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C
    @@H](CNC(N)=N)N(C(=O)OCCC(F)(F)F)c2c1    		 3,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    47825 Y2F
    ZINC000095587214    		 2 C22 H31 F N4 O InChI=1S/C22H31FN4O/c1-15
    -8-20(27-22(24)9-15)12-18
    -13-25-14-21(18)28-7-6-26
    -16(2)10-17-4-3-5-19(23)1
    1-17/h3-5,8-9,11,16,18,21
    ,25-26H,6-7,10,12-14H2,1-
    2H3,(H2,24,27)/t16-,18+,2
    1-/m0/s1;
    AUSIEXNWJKDTQY-CDXJDZJCSA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@@
    H](C)Cc3cccc(c3)F; Cc1cc(nc(c1)N)CC2CNCC
    2OCCNC(C)Cc3cccc(c3)F; C[CH](Cc1cccc(F)c
    1)NCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3; C[C@
    @H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2Cc3c
    c(C)cc(N)n3; Fc1cccc(c1)CC(NCCOC2C(CNC2)
    Cc3nc(N)cc(c3)C)C    		 6-{[(3R,4R)-4-(2-{[(2S)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    47826 Y2G
    ZINC000069537964    		 1 C14 H21 N3 O4 InChI=1S/C14H21N3O4/c1-11
    -3-4-12(21-11)13(18)16-6-
    8-17(9-7-16)14(19)15-5-10
    -20-2/h3-4H,5-10H2,1-2H3,
    (H,15,19);
    JJPYFJYYNVUAAE-UHFFFAOYSA-N    		 Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCCOC; COC
    CNC(=O)N1CCN(CC1)C(=O)c2oc(C)cc2; N2(CCN
    (C(=O)c1ccc(o1)C)CC2)C(NCCOC)=O    		 N-(2-methoxyethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
    47827 Y2H 1 C26 H29 N7 O2 InChI=1S/C26H29N7O2/c1-31
    -14-12-21(13-15-31)28-24(
    34)19-8-10-20(11-9-19)29-
    25-27-16-22-23(30-25)32(2
    )26(35)33(22)17-18-6-4-3-
    5-7-18/h3-11,16,21H,12-15
    ,17H2,1-2H3,(H,28,34)(H,2
    7,29,30);
    UGLOBKNDLOPVQW-UHFFFAOYSA-N    		 CN1CCC(CC1)NC(=O)c2ccc(cc2)Nc3ncc4c(n3)N
    (C(=O)N4Cc5ccccc5)C; CN1CCC(NC(=O)c2ccc(
    Nc3nc4N(C)C(=O)N(Cc5ccccc5)c4cn3)cc2)CC1
    ; CN1CCC(CC1)NC(=O)c2ccc(Nc3ncc4N(Cc5ccc
    cc5)C(=O)N(C)c4n3)cc2    		 4-[(7-benzyl-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
    47828 Y2I 1 C30 H36 N6 O2 InChI=1S/C30H36N6O2/c1-20
    -6-9-28(38-11-10-34(3)4)1
    5-29(20)30(37)33-21(2)22-
    12-23(25-16-31-35(5)18-25
    )14-24(13-22)26-17-32-36(
    19-26)27-7-8-27/h6,9,12-1
    9,21,27H,7-8,10-11H2,1-5H
    3,(H,33,37);
    IVASDCDNDJPYPH-UHFFFAOYSA-N    		 Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)
    C4CC4)c5cnn(c5)C)OCCN(C)C; Cc1ccc(cc1C(=
    O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5c
    nn(c5)C)OCCN(C)C; C[C@@H](NC(=O)c1cc(OCC
    N(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5
    cnn(C)c5; CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C
    )c1cc(cc(c1)c1cn(nc1)C1CC1)c1cn(C)nc1; C
    [CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c
    2)c3cnn(c3)C4CC4)c5cnn(C)c5    		 N-{(1R)-1-[(3P,5P)-3-(1-cyclopropyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
    47829 Y2J 1 C13 H18 Cl N3 O4 InChI=1S/C13H18ClN3O4/c1-
    20-9-4-15-13(19)17-7-5-16
    (6-8-17)12(18)10-2-3-11(1
    4)21-10/h2-3H,4-9H2,1H3,(
    H,15,19);
    VHIWNIAUJINVEH-UHFFFAOYSA-N    		 COCCNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2; CO
    CCNC(=O)N1CCN(CC1)C(=O)c2ccc(o2)Cl; N2(C
    CN(C(c1ccc(Cl)o1)=O)CC2)C(NCCOC)=O    		 4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
    47830 Y2K 4 C23 H24 Cl F4 N7 O4 InChI=1S/C23H24ClF4N7O4/c
    1-31-8-11-2-4-13-16(6-11)
    35(22(38)39-10-23(26,27)2
    8)17(9-32-21(29)30)18(13)
    34-20(37)19(36)33-12-3-5-
    14(24)15(25)7-12/h2-7,17-
    18,31H,8-10H2,1H3,(H,33,3
    6)(H,34,37)(H4,29,30,32)/
    t17-,18+/m1/s1;
    ZQTHNGZNKSRWJH-MSOLQXFVSA-N    		 CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c
    3)[CH](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2c1;
    CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl)CNC(=N)N)C(=O)OCC(F)(F)F; [H]/N=
    C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCC
    (F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl;
    CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F
    )c3)[C@@H](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2
    c1; Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2
    N(C1CNC(=N)N)C(=O)OCC(F)(F)F)CNC    		 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    47831 Y2L 2 C14 H14 F3 N7 O2 InChI=1S/C14H14F3N7O2/c1-
    8-18-22-24(21-8)6-9-5-10(
    14(15,16)17)3-4-11(9)26-7
    -12-19-20-13(25)23(12)2/h
    3-5H,6-7H2,1-2H3,(H,20,25
    );
    KCJQOLUHLQCUST-UHFFFAOYSA-N    		 FC(F)(F)c1cc(Cn2nc(C)nn2)c(cc1)OCC1=NNC(
    =O)N1C; CN1C(=O)NN=C1COc2ccc(cc2Cn3nnc(C
    )n3)C(F)(F)F; Cc1nnn(n1)Cc2cc(ccc2OCC3=N
    NC(=O)N3C)C(F)(F)F    		 4-methyl-5-({2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenoxy}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
    47832 Y2M 1 C15 H21 N3 O3 InChI=1S/C15H21N3O3/c1-11
    -2-5-13(21-11)14(19)17-6-
    8-18(9-7-17)15(20)16-10-1
    2-3-4-12/h2,5,12H,3-4,6-1
    0H2,1H3,(H,16,20);
    ZXYKAGVWWGHBFN-UHFFFAOYSA-N    		 Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3; N
    3(C(=O)NCC1CC1)CCN(C(c2ccc(C)o2)=O)CC3;
    Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC3CC3    		 N-(cyclopropylmethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
    47833 Y2N 1 C27 H31 N5 O2 S InChI=1S/C27H31N5O2S/c1-1
    8-6-7-24(34-9-8-31(3)4)13
    -25(18)27(33)30-19(2)20-1
    0-21(23-14-29-32(5)16-23)
    12-22(11-20)26-15-28-17-3
    5-26/h6-7,10-17,19H,8-9H2
    ,1-5H3,(H,30,33);
    HGOCITQKFLPHLS-UHFFFAOYSA-N    		 CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C)c1cc(cc(c
    1)c1cncs1)c1cn(C)nc1; C[CH](NC(=O)c1cc(O
    CCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4sc
    nc4; Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cn
    cs3)c4cnn(c4)C)OCCN(C)C; Cc1ccc(cc1C(=O)
    N[C@H](C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)O
    CCN(C)C; C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc
    1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4    		 5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide
    47834 Y2O 4 C28 H29 Cl F N7 O4 InChI=1S/C28H29ClFN7O4/c1
    -33-13-17-7-9-19-22(11-17
    )37(28(40)41-15-16-5-3-2-
    4-6-16)23(14-34-27(31)32)
    24(19)36-26(39)25(38)35-1
    8-8-10-20(29)21(30)12-18/
    h2-12,23-24,33H,13-15H2,1
    H3,(H,35,38)(H,36,39)(H4,
    31,32,34)/t23-,24+/m1/s1;
    JMHDRQIIOQZAQE-RPWUZVMVSA-N    		 CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl)CNC(=N)N)C(=O)OCc4ccccc4; CNCc1c
    cc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@
    @H](CNC(N)=N)N(C(=O)OCc4ccccc4)c2c1; Clc
    1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC
    (=N)N)C(=O)OCc1ccccc1)CNC; [H]/N=C(/N)\N
    C[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCc3ccccc3
    )CNC)NC(=O)C(=O)Nc4ccc(c(c4)F)Cl; CNCc1c
    cc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH]
    (CNC(N)=N)N(C(=O)OCc4ccccc4)c2c1    		 benzyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    47835 Y2P
    CHEMBL4787599    		 4 C29 H27 F5 N6 O4 InChI=1S/C29H27F5N6O4/c1-
    16(29(32,33)34)39(12-17-3
    -6-20(30)7-4-17)25(42)15-
    40-26(43)28(37-27(40)44)1
    0-23(31)21-9-18(5-8-22(21
    )28)19-11-36-38(13-19)14-
    24(41)35-2/h3-9,11,13,16,
    23H,10,12,14-15H2,1-2H3,(
    H,35,41)(H,37,44)/t16-,23
    +,28-/m0/s1;
    SWXCHCQCWFXILM-DAXQEMQKSA-N    		 N4(C(C1(CC(c2c1ccc(c2)c3cn(nc3)CC(=O)NC)
    F)NC4=O)=O)CC(N(Cc5ccc(cc5)F)C(C)C(F)(F)
    F)=O; C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(
    =O)CN2C(=O)[C@@]3(C[C@H](c4c3ccc(c4)c5cn
    n(c5)CC(=O)NC)F)NC2=O; CC(C(F)(F)F)N(Cc1
    ccc(cc1)F)C(=O)CN2C(=O)C3(CC(c4c3ccc(c4)
    c5cnn(c5)CC(=O)NC)F)NC2=O; CNC(=O)Cn1cc(
    cn1)c2ccc3c(c2)[CH](F)C[C]34NC(=O)N(CC(=
    O)N(Cc5ccc(F)cc5)[CH](C)C(F)(F)F)C4=O; C
    NC(=O)Cn1cc(cn1)c2ccc3c(c2)[C@H](F)C[C@]
    34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[C@@H](C)
    C(F)(F)F)C4=O    		 2-[4-[(3'R,4S)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-spiro[imidazolidine-4,1'-indane]-5'-yl]pyrazol-1-yl]-N-methyl-acetamide
    47836 Y2Q 1 C22 H22 Cl2 N4 O3 S InChI=1S/C22H22Cl2N4O3S/c
    23-17-5-13(6-18(24)10-17)
    3-4-32(30,31)19-7-15-11-2
    8(12-16(15)8-19)22(29)14-
    1-2-20-21(9-14)26-27-25-2
    0/h1-2,5-6,9-10,15-16,19H
    ,3-4,7-8,11-12H2,(H,25,26
    ,27);
    WHPLZWPELMTYQP-UHFFFAOYSA-N    		 Clc1cc(cc(Cl)c1)CCS(=O)(=O)C1CC2CN(CC2C1
    )C(=O)c1cc2nn[NH]c2cc1; Clc1cc(Cl)cc(CC[
    S](=O)(=O)C2C[CH]3CN(C[CH]3C2)C(=O)c4ccc
    5[nH]nnc5c4)c1; c1cc2c(cc1C(=O)N3CC4CC(C
    C4C3)S(=O)(=O)CCc5cc(cc(c5)Cl)Cl)nn[nH]2
    ; c1cc2c(cc1C(=O)N3C[C@H]4CC(C[C@H]4C3)S
    (=O)(=O)CCc5cc(cc(c5)Cl)Cl)nn[nH]2; Clc1
    cc(Cl)cc(CC[S](=O)(=O)C2C[C@H]3CN(C[C@H]
    3C2)C(=O)c4ccc5[nH]nnc5c4)c1    		 (1H-benzotriazol-5-yl)[(3aR,5r,6aS)-5-[2-(3,5-dichlorophenyl)ethanesulfonyl]hexahydrocyclopenta[c]pyrrol-2(1H)-yl]methanone
    47837 Y2R 1 C29 H33 N3 O2 S2 InChI=1S/C29H33N3O2S2/c1-
    19-7-8-24(34-12-11-32(3)4
    )17-26(19)29(33)31-20(2)2
    1-14-22(27-6-5-13-35-27)1
    6-23(15-21)28-10-9-25(18-
    30)36-28/h5-10,13-17,20H,
    11-12,18,30H2,1-4H3,(H,31
    ,33);
    LNRHXFDDRMUVPS-UHFFFAOYSA-N    		 NCc1ccc(s1)c1cc(cc(c1)c1cccs1)C(C)NC(=O)
    c1cc(OCCN(C)C)ccc1C; Cc1ccc(cc1C(=O)NC(C
    )c2cc(cc(c2)c3ccc(s3)CN)c4cccs4)OCCN(C)C
    ; Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3c
    cc(s3)CN)c4cccs4)OCCN(C)C; C[CH](NC(=O)c
    1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3sc(CN)cc
    3)c4sccc4; C[C@@H](NC(=O)c1cc(OCCN(C)C)c
    cc1C)c2cc(cc(c2)c3sc(CN)cc3)c4sccc4    		 N-{(1R)-1-[(3P,5P)-3-[5-(aminomethyl)thiophen-2-yl]-5-(thiophen-2-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
    47838 Y2S 2 C26 H30 F3 N3 O3 InChI=1S/C26H30F3N3O3/c1-
    30-24(33)13-18-4-3-5-19(1
    2-18)15-32-25(34)22-14-20
    (23(35-2)16-31-22)9-6-17-
    7-10-21(11-8-17)26(27,28)
    29/h3-6,9,12,14,16-17,21H
    ,7-8,10-11,13,15H2,1-2H3,
    (H,30,33)(H,32,34)/b9-6+/
    t17-,21-;
    YBEYBRFOUHYJAL-ZDXIVYMOSA-N    		 CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c(cn2)OC)/
    C=C/C3CCC(CC3)C(F)(F)F; CNC(=O)Cc1cccc(C
    NC(=O)c2cc(/C=C/[C@H]3CC[C@@H](CC3)C(F)(
    F)F)c(OC)cn2)c1; C(NCc1cc(CC(NC)=O)ccc1)
    (=O)c2ncc(c(c2)[C@H]=[C@H]C3CCC(CC3)C(F)
    (F)F)OC; CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c
    (cn2)OC)C=CC3CCC(CC3)C(F)(F)F; CNC(=O)Cc
    1cccc(CNC(=O)c2cc(C=C[CH]3CC[CH](CC3)C(F
    )(F)F)c(OC)cn2)c1    		 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide
    47839 Y2U 1 C18 H17 Cl N4 O2 InChI=1S/C18H17ClN4O2/c19
    -12-2-1-10-4-13(5-11(10)3
    -12)21-18-20-6-15-16(22-1
    8)7-23(17(15)24)14-8-25-9
    -14/h1-3,6,13-14H,4-5,7-9
    H2,(H,20,21,22)/t13-/m0/s
    1;
    IRYDHCPYJSJTMH-ZDUSSCGKSA-N    		 Clc1ccc2CC(Cc2c1)Nc1nc2CN(C3COC3)C(=O)c2
    cn1; Clc1ccc2C[CH](Cc2c1)Nc3ncc4C(=O)N(C
    c4n3)C5COC5; Clc1ccc2C[C@H](Cc2c1)Nc3ncc
    4C(=O)N(Cc4n3)C5COC5; c1cc2c(cc1Cl)CC(C2
    )Nc3ncc4c(n3)CN(C4=O)C5COC5; c1cc2c(cc1C
    l)C[C@@H](C2)Nc3ncc4c(n3)CN(C4=O)C5COC5    		 2-{[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino}-6-(oxetan-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
    47840 Y2V 1 C13 H16 F3 N3 O3 InChI=1S/C13H16F3N3O3/c1-
    9-2-3-10(22-9)11(20)18-4-
    6-19(7-5-18)12(21)17-8-13
    (14,15)16/h2-3H,4-8H2,1H3
    ,(H,17,21);
    RWJVYBNMCXCYMJ-UHFFFAOYSA-N    		 Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F
    ; N2(C(NCC(F)(F)F)=O)CCN(C(c1ccc(C)o1)=O
    )CC2; Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC(
    F)(F)F    		 4-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
    47841 Y2W 4 C7 H15 N O6 S InChI=1S/C7H15NO6S/c8-4-1
    -5(9)7(11)6(10)3(4)2-15(1
    2,13)14/h3-7,9-11H,1-2,8H
    2,(H,12,13,14)/t3-,4+,5-,
    6+,7+/m0/s1;
    UVCDOBMNOOKYMK-PJEQPVAWSA-N    		 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)
    CS(=O)(=O)O)N; N[C@@H]1C[C@H](O)[C@@H](O
    )[C@H](O)[C@H]1C[S](O)(=O)=O; C1C(C(C(C(
    C1O)O)O)CS(=O)(=O)O)N; N[CH]1C[CH](O)[CH
    ](O)[CH](O)[CH]1C[S](O)(=O)=O    		 [(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid
    47842 Y2Y 0 C7 H13 N O5 InChI=1S/C7H13NO5/c8-4(3-
    7(12)13)5(9)1-2-6(10)11/h
    4-5,9H,1-3,8H2,(H,10,11)(
    H,12,13)/t4-,5+/m0/s1;
    XBEFTDYWKMUVOR-CRCLSJGQSA-N    		 C(CC(=O)O)C(C(CC(=O)O)N)O; N[CH](CC(O)=O
    )[CH](O)CCC(O)=O; NC(CC(O)=O)C(CCC(=O)O)
    O; C(CC(=O)O)[C@H]([C@H](CC(=O)O)N)O; N[
    C@@H](CC(O)=O)[C@H](O)CCC(O)=O    		 (3S,4R)-3-amino-4-hydroxyheptanedioic acid
    47843 Y2Z
    CHEMBL5850191    		 1 C19 H16 Cl F3 N4 O4 InChI=1S/C19H16ClF3N4O4/c
    1-9-5-15(30-8-16-25-26-18
    (29)27(16)2)12(7-13(9)20)
    11-6-10(17(24)28)3-4-14(1
    1)31-19(21,22)23/h3-7H,8H
    2,1-2H3,(H2,24,28)(H,26,2
    9);
    ACIBSLCLVXIHRD-UHFFFAOYSA-N    		 CN1C(=O)NN=C1COc2cc(C)c(Cl)cc2c3cc(ccc3O
    C(F)(F)F)C(N)=O; Cc1cc(c(cc1Cl)c2cc(ccc2
    OC(F)(F)F)C(=O)N)OCC3=NNC(=O)N3C; NC(=O)
    c1cc(c2cc(Cl)c(C)cc2OCC2=NNC(=O)N2C)c(OC
    (F)(F)F)cc1    		 (1P)-5'-chloro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]-6-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide
    47844 Y3
    CHEMBL144613
    ZINC000001621007    		 3 C12 H11 N O8 S2 InChI=1S/C12H11NO8S2/c1-6
    (14)13-10-4-8(22(16,17)18
    )2-7-3-9(23(19,20)21)5-11
    (15)12(7)10/h2-5,15H,1H3,
    (H,13,14)(H,16,17,18)(H,1
    9,20,21);
    DACUJXBUANTBKE-UHFFFAOYSA-N    		 CC(=O)Nc1cc(cc2cc(cc(O)c12)[S](O)(=O)=O)
    [S](O)(=O)=O; CC(=O)Nc1cc(cc2c1c(cc(c2)S
    (=O)(=O)O)O)S(=O)(=O)O; O=S(=O)(O)c1cc(N
    C(=O)C)c2c(c1)cc(cc2O)S(=O)(=O)O    		 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID
    47845 Y30
    CHEMBL4160424
    ZINC000169348043    		 1 C30 H29 Cl2 N3 O5 InChI=1S/C30H29Cl2N3O5/c1
    -30(2,3)34-28(37)27(25-23
    -13-10-21(32)14-24(23)33-
    26(25)29(38)39)35(17-36)1
    5-18-6-11-22(12-7-18)40-1
    6-19-4-8-20(31)9-5-19/h4-
    14,17,27,33H,15-16H2,1-3H
    3,(H,34,37)(H,38,39)/t27-
    /m0/s1;
    PESUUIPTWNTJKA-MHZLTWQESA-N    		 CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)
    Cl)N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O; CC(C
    )(C)NC(=O)[CH](N(Cc1ccc(OCc2ccc(Cl)cc2)c
    c1)C=O)c3c([nH]c4cc(Cl)ccc34)C(O)=O; Clc
    1ccc(cc1)COc2ccc(cc2)CN(C=O)C(c4c3ccc(Cl
    )cc3nc4C(=O)O)C(=O)NC(C)(C)C; CC(C)(C)NC
    (=O)[C@@H](N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C
    =O)c3c([nH]c4cc(Cl)ccc34)C(O)=O; CC(C)(C
    )NC(=O)[C@@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl
    )N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O    		 3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
    47846 Y31
    CHEMBL247336
    ZINC000000039490    		 1 C6 H4 Br N O2 InChI=1S/C6H4BrNO2/c7-5-1
    -4(6(9)10)2-8-3-5/h1-3H,(
    H,9,10);
    FQIUCPGDKPXSLL-UHFFFAOYSA-N    		 OC(=O)c1cncc(Br)c1; c1c(cncc1Br)C(=O)O;
    c1(Br)cc(cnc1)C(O)=O    		 5-bromopyridine-3-carboxylic acid
    47847 Y32 2 C18 H18 N2 O5 InChI=1S/C18H18N2O5/c19-1
    6(21)10-9-15(18(23)24)20-
    17(22)12-5-4-8-14(11-12)2
    5-13-6-2-1-3-7-13/h1-8,11
    ,15H,9-10H2,(H2,19,21)(H,
    20,22)(H,23,24)/t15-/m0/s
    1;
    MLMXIRRYCOORCS-HNNXBMFYSA-N    		 NC(=O)CC[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)
    C(O)=O; c1ccc(cc1)Oc2cccc(c2)C(=O)NC(CCC
    (=O)N)C(=O)O; c1ccc(cc1)Oc2cccc(c2)C(=O)
    N[C@@H](CCC(=O)N)C(=O)O; NC(=O)CC[CH](NC
    (=O)c1cccc(Oc2ccccc2)c1)C(O)=O    		 (2~{S})-5-azanyl-5-oxidanylidene-2-[(3-phenoxyphenyl)carbonylamino]pentanoic acid
    47848 Y33 30 C17 H27 N3 O6 S InChI=1S/C17H27N3O6S/c1-8
    (21)12(15(23)24)17(2)6-11
    (13(19-17)16(25)26)27-9-5
    -10(18-7-9)14(22)20(3)4/h
    8-10,12,18-19,21H,5-7H2,1
    -4H3,(H,23,24)(H,25,26)/t
    8-,9+,10+,12+,17-/m1/s1;
    VXMSHTHJORSDKD-YTOYJYLESA-N    		 CC(C(C(=O)O)C1(CC(=C(N1)C(=O)O)SC2CC(NC2
    )C(=O)N(C)C)C)O; C[C@@H](O)[C@@H](C(O)=O
    )[C@@]1(C)CC(=C(N1)C(O)=O)S[C@@H]2CN[C@@
    H](C2)C(=O)N(C)C; CC1(CC(SC2CC(NC2)C(=O)
    N(C)C)=C(N1)C(=O)O)C(C(O)C)C(=O)O; C[C@H
    ]([C@@H](C(=O)O)[C@]1(CC(=C(N1)C(=O)O)S[
    C@H]2C[C@H](NC2)C(=O)N(C)C)C)O; C[CH](O)
    [CH](C(O)=O)[C]1(C)CC(=C(N1)C(O)=O)S[CH]
    2CN[CH](C2)C(=O)N(C)C    		 (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
    47849 Y34
    ZINC000005177765    		 1 C7 H6 O4 S InChI=1S/C7H6O4S/c8-7(9)6
    -5-4(3-12-6)10-1-2-11-5/h
    3H,1-2H2,(H,8,9);
    DCCRIIFBJZOPAV-UHFFFAOYSA-N    		 OC(=O)c1scc2OCCOc12; C2COc1c(csc1C(=O)O)
    O2; c1c2c(c(s1)C(=O)O)OCCO2    		 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
    47850 Y35 2 C44 H46 B N4 O5 InChI=1S/C44H46BN4O5/c46-
    28-30-5-1-7-34(23-30)32-1
    5-19-48(20-16-32)43(50)38
    -11-3-9-36(25-38)37-10-4-
    12-40(26-37)45(52)53-41-1
    4-13-39(27-42(41)54-45)44
    (51)49-21-17-33(18-22-49)
    35-8-2-6-31(24-35)29-47/h
    1-14,23-27,32-33,52H,15-2
    2,28-29,46-47H2/q-1/t45-/
    m1/s1;
    BXWXLCXUQLTPFH-WBVITSLISA-N    		 NCc1cccc(c1)[CH]2CCN(CC2)C(=O)c3cccc(c3)
    c4cccc(c4)[B-]5(O)Oc6ccc(cc6O5)C(=O)N7CC
    [CH](CC7)c8cccc(CN)c8; NCc1cccc(c1)[C@H]
    2CCN(CC2)C(=O)c3cccc(c3)c4cccc(c4)[B-]5(
    O)Oc6ccc(cc6O5)C(=O)N7CC[C@@H](CC7)c8ccc
    c(CN)c8; [B-]1(Oc2ccc(cc2O1)C(=O)N3CCC(C
    C3)c4cccc(c4)CN)(c5cccc(c5)c6cccc(c6)C(=
    O)N7CCC(CC7)c8cccc(c8)CN)O; O=C(N2CCC(c1
    cc(ccc1)CN)CC2)c3cccc(c3)c4cc(ccc4)[B-]5
    (Oc6c(O5)cc(cc6)C(=O)N7CCC(CC7)c8cc(ccc8
    )CN)O    		 (3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-)
    47851 Y36
    CHEMBL5569832    		 1 C29 H30 N6 O3 S InChI=1S/C29H30N6O3S/c1-5
    -39(37,38)33-23-16-20(21-
    17-24(30-3)28(36)34(4)19-
    21)18-25-22(23)12-15-35(2
    5)29(2,26-10-6-8-13-31-26
    )27-11-7-9-14-32-27/h6-19
    ,30,33H,5H2,1-4H3;
    LWAOKJXRYBDGOH-UHFFFAOYSA-N    		 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)
    c4ccccn4)C5=CN(C(=O)C(=C5)NC)C; c2(cc(C1
    =CN(C(C(=C1)NC)=O)C)cc3c2ccn3C(c4ncccc4)
    (c5ncccc5)C)NS(CC)(=O)=O; CC[S](=O)(=O)N
    c1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C
    5=CN(C)C(=O)C(=C5)NC    		 N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
    47852 Y37 3 C14 H18 F N2 O7 P InChI=1S/C14H18FN2O7P/c1-
    7-13(18)10(9(4-16-7)6-24-
    25(21,22)23)5-17-12-3-8(1
    4(19)20)2-11(12)15/h3-4,8
    ,11,17-18H,2,5-6H2,1H3,(H
    ,19,20)(H2,21,22,23)/t8-,
    11-/m1/s1;
    YUSFTNIOKSVGAN-LDYMZIIASA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[
    C@H]2F)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(
    CNC2=C[CH](C[CH]2F)C(O)=O)c1O; C1C(C(=CC
    1C(O)=O)NCc2c(cnc(C)c2O)COP(O)(O)=O)F; C
    c1ncc(CO[P](O)(O)=O)c(CNC2=C[C@@H](C[C@H
    ]2F)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O
    )CNC2=CC(CC2F)C(=O)O)O    		 (1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid
    47853 Y38
    CHEMBL3971551
    ZINC000095920991    		 4 C26 H28 N2 O5 S InChI=1S/C26H28N2O5S/c1-1
    9(2)24(26(30)31)28(18-17-
    27-25(29)22-11-7-4-8-12-2
    2)34(32,33)23-15-13-21(14
    -16-23)20-9-5-3-6-10-20/h
    3-16,19,24H,17-18H2,1-2H3
    ,(H,27,29)(H,30,31)/t24-/
    m1/s1;
    BKYHPXRQAHYJBN-XMMPIXPASA-N    		 CC(C)[CH](N(CCNC(=O)c1ccccc1)[S](=O)(=O)
    c2ccc(cc2)c3ccccc3)C(O)=O; CC(C)[C@@H](N
    (CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c
    3ccccc3)C(O)=O; O=S(=O)(N(C(C(=O)O)C(C)C
    )CCNC(=O)c1ccccc1)c3ccc(c2ccccc2)cc3; CC
    (C)C(C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)
    c2ccc(cc2)c3ccccc3; CC(C)[C@H](C(=O)O)N(
    CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3cc
    ccc3    		 N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine
    47854 Y39
    ZINC000060025617    		 3 C13 H24 O2 InChI=1S/C13H24O2/c1-2-3-
    4-5-6-7-8-9-11-10-12(11)1
    3(14)15/h11-12H,2-10H2,1H
    3,(H,14,15)/t11-,12-/m0/s
    1;
    GVGYASDUOPEXET-RYUDHWBXSA-N    		 CCCCCCCCC[C@H]1C[C@@H]1C(O)=O; CCCCCCCCC
    [C@H]1C[C@@H]1C(=O)O; CCCCCCCCCC1CC1C(=O
    )O; CCCCCCCCC[CH]1C[CH]1C(O)=O; O=C(O)C1
    CC1CCCCCCCCC    		 (1S,2S)-2-nonylcyclopropanecarboxylic acid
    47855 Y3A
    ZINC000263621179    		 5 C22 H26 Cl N3 O5 InChI=1S/C22H26ClN3O5/c23
    -12-19(27)18(11-16-7-3-1-
    4-8-16)26-21(29)14-24-20(
    28)13-25-22(30)31-15-17-9
    -5-2-6-10-17/h1-10,18-19,
    27H,11-15H2,(H,24,28)(H,2
    5,30)(H,26,29)/t18-,19-/m
    0/s1;
    WLEADEPGUSFGIL-OALUTQOASA-N    		 O[C@@H](CCl)[C@H](Cc1ccccc1)NC(=O)CNC(=O
    )CNC(=O)OCc2ccccc2; O[CH](CCl)[CH](Cc1cc
    ccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2; c1c
    cc(cc1)CC(C(CCl)O)NC(=O)CNC(=O)CNC(=O)OC
    c2ccccc2; ClCC(O)C(NC(=O)CNC(=O)CNC(=O)O
    Cc1ccccc1)Cc2ccccc2; c1ccc(cc1)C[C@@H]([
    C@H](CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc
    2    		 N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide;
    Z-Gly-Gly-Phe-Chloromethyl ketone (bound form)
    47856 Y3B 2 C27 H29 N7 O4 InChI=1S/C27H29N7O4/c1-27
    (2,3)25(36)29-22-8-16(10-
    28)4-5-18(22)15-38-26(37)
    34-13-19-11-33(12-20(19)1
    4-34)24(35)17-6-7-21-23(9
    -17)31-32-30-21/h4-9,19-2
    0H,11-15H2,1-3H3,(H,29,36
    )(H,30,31,32);
    KVEPWXPZENHUEG-UHFFFAOYSA-N    		 CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N2C[CH]3CN
    (C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)C#N; CC(
    C)(C)C(=O)Nc1cc(ccc1COC(=O)N2C[C@@H]3CN(
    C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)C#N; CC(
    C)(C)C(=O)Nc1cc(ccc1COC(=O)N2CC3CN(CC3C2
    )C(=O)c4ccc5c(c4)nn[nH]5)C#N; CC(C)(C)C(
    =O)Nc1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3
    C2)C(=O)c4ccc5c(c4)nn[nH]5)C#N; CC(C)(C)
    C(=O)Nc1cc(C#N)ccc1COC(=O)N1CC2CN(CC2C1)
    C(=O)c1cc2nn[NH]c2cc1    		 [4-cyano-2-(2,2-dimethylpropanamido)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    47857 Y3C 1 C22 H23 N3 O5 InChI=1S/C22H23N3O5/c23-1
    9(26)11-10-17(22(29)30)24
    -20(27)18(12-14-6-2-1-3-7
    -14)25-13-15-8-4-5-9-16(1
    5)21(25)28/h1-9,17-18H,10
    -13H2,(H2,23,26)(H,24,27)
    (H,29,30)/t17-,18-/m0/s1;
    HSTLLKBRGCBKBS-ROUUACIJSA-N    		 NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)N2Cc
    3ccccc3C2=O)C(O)=O; NC(=O)CC[CH](NC(=O)[
    CH](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O; c1
    ccc(cc1)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(
    =O)O)N2Cc3ccccc3C2=O; c1ccc(cc1)CC(C(=O)
    NC(CCC(=O)N)C(=O)O)N2Cc3ccccc3C2=O    		 (2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoic acid
    47858 Y3D 3 C14 H17 N2 O8 P InChI=1S/C14H17N2O8P/c1-7
    -13(18)10(9(4-15-7)6-24-2
    5(21,22)23)5-16-11-2-8(14
    (19)20)3-12(11)17/h4-5,8,
    11,18H,2-3,6H2,1H3,(H,19,
    20)(H2,21,22,23)/b16-5+/t
    8-,11+/m1/s1;
    XLGFWCHBZWEILL-SNTOBFBISA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2C[C@
    H](CC2=O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(
    O)O)C=NC2CC(CC2=O)C(=O)O)O; [C@H](c1c(cn
    c(C)c1O)COP(=O)(O)O)=NC2CC(CC2=O)C(O)=O;
    Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2C[CH](CC
    2=O)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(C
    =N[C@H]2C[C@H](CC2=O)C(O)=O)c1O    		 (1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid
    47859 Y3E
    CHEMBL571436
    ZINC000001596410    		 1 C9 H7 N S2 InChI=1S/C9H7NS2/c11-9-10
    -8(6-12-9)7-4-2-1-3-5-7/h
    1-6H,(H,10,11);
    CYCKHTAVNBPQDB-UHFFFAOYSA-N    		 S=C1NC(=CS1)c2ccccc2; S=C1NC(=CS1)c1cccc
    c1; c1ccc(cc1)C2=CSC(=S)N2    		 4-phenyl-1,3-thiazole-2(3H)-thione
    47860 Y3F
    CHEMBL6007208    		 2 C27 H25 N5 O3 InChI=1S/C27H25N5O3/c1-35
    -25-10-17(8-15-4-2-3-5-18
    (15)25)27(34)32-13-21-19-
    11-31(12-20(19)22(21)14-3
    2)26(33)16-6-7-23-24(9-16
    )29-30-28-23/h2-10,19-22H
    ,11-14H2,1H3,(H,28,29,30)
    /t19-,20+,21+,22-;
    CJZJFGVPYXRIEF-ZDNVTZCJSA-N    		 COc1cc(cc2ccccc12)C(=O)N3C[CH]4[CH]5CN(C
    [CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6; COc1
    cc(cc2ccccc21)C(=O)N1CC2C(C1)C1CN(CC21)C
    (=O)c1cc2nn[NH]c2cc1; COc1cc(cc2c1cccc2)
    C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3
    )C(=O)c6ccc7c(c6)nn[nH]7; COc1cc(cc2c1cc
    cc2)C(=O)N3CC4C5CN(CC5C4C3)C(=O)c6ccc7c(
    c6)nn[nH]7; COc1cc(cc2ccccc12)C(=O)N3C[C
    @H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6cc
    c7[nH]nnc7c6    		 [(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](4-methoxynaphthalen-2-yl)methanone
    47861 Y3G
    CHEMBL355200
    DB03516
    ZINC000000005467    		 12 C6 H4 N2 O2 InChI=1S/C6H4N2O2/c1-2-4-
    3-7-6(10)8-5(4)9/h1,3H,(H
    2,7,8,9,10);
    JOZGNYDSEBIJDH-UHFFFAOYSA-N    		 C#CC=1C(NC(NC=1)=O)=O; C#CC1=CNC(=O)NC1=
    O; O=C1NC=C(C#C)C(=O)N1    		 5-ethynylpyrimidine-2,4(1H,3H)-dione
    47862 Y3H 1 C16 H22 O5 InChI=1S/C16H22O5/c1-6-9-
    20-14(19)16(5)8-7-12(17)1
    1(10-16)13(18)21-15(2,3)4
    /h1,11H,7-10H2,2-5H3/t11-
    ,16-/m0/s1;
    VWWMPCGCVQSEOW-ZBEGNZNMSA-N    		 C[C@@]1(CCC(=O)[C@H](C1)C(=O)OC(C)(C)C)C
    (=O)OCC#C; CC1(CCC(=O)C(C1)C(=O)OC(C)(C)
    C)C(=O)OCC#C; CC(C)(C)OC(=O)[CH]1C[C](C)
    (CCC1=O)C(=O)OCC#C; CC(C)(C)OC(=O)[C@H]1
    C[C@](C)(CCC1=O)C(=O)OCC#C    		 ~{O}3-~{tert}-butyl ~{O}1-prop-2-ynyl (1~{S},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
    47863 Y3I
    CHEMBL5423993    		 7 C19 H19 Cl N6 InChI=1S/C19H19ClN6/c1-11
    -5-14(22)9-26(8-11)19-16-
    15(13-4-2-3-12(6-13)7-21)
    17(20)25-18(16)23-10-24-1
    9/h2-4,6,10-11,14H,5,8-9,
    22H2,1H3,(H,23,24,25)/t11
    -,14+/m0/s1;
    BSBZFPBEYMSVPJ-SMDDNHRTSA-N    		 CC1CC(CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc
    (c4)C#N)N; N#Cc1cccc(c1)c1c2c(ncnc2[NH]c
    1Cl)N1CC(C)CC(N)C1; C[C@H]1C[C@H](CN(C1)
    c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N; C
    [CH]1C[CH](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4c
    ccc(c4)C#N)c23; C[C@H]1C[C@@H](N)CN(C1)c
    2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23    		 (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
    47864 Y3J
    ZINC000078038700    		 6 C10 H11 F2 N5 O3 InChI=1S/C10H11F2N5O3/c11
    -7(12)6-4(18)5(19)10(20-6
    )17-2-16-3-8(13)14-1-15-9
    (3)17/h1-2,4-7,10,18-19H,
    (H2,13,14,15)/t4-,5-,6-,1
    0+/m0/s1;
    YQLJSFYLQCBEKY-AVGUDYQDSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(F)F)O)O)N
    ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C(F)F)[C
    @@H](O)[C@@H]3O; c1nc(c2c(n1)n(cn2)[C@H]
    3C([C@@H]([C@H](O3)C(F)F)O)O)N; Nc1ncnc2
    n(cnc12)[CH]3O[CH](C(F)F)[CH](O)[CH]3O    		 5,5-DIFLUOROMETHYL ADENOSINE
    47865 Y3K 1 C32 H39 N5 O5 InChI=1S/C32H39N5O5/c1-35
    -28-15-22(4-5-26(28)34-32
    (35)40)30(38)37-17-23-6-1
    0-36(11-7-24(23)18-37)31(
    39)25-14-27(21-2-3-21)33-
    29(16-25)42-19-20-8-12-41
    -13-9-20/h4-5,14-16,20-21
    ,23-24H,2-3,6-13,17-19H2,
    1H3,(H,34,40);
    USOBLGWPXWJKIW-UHFFFAOYSA-N    		 CN1c2cc(ccc2NC1=O)C(=O)N3CC4CCN(CCC4C3)C
    (=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7; O=C1Nc2
    ccc(cc2N1C)C(=O)N1CC2CCN(CCC2C1)C(=O)c1c
    c(OCC2CCOCC2)nc(c1)C1CC1; CN1c2cc(ccc2NC
    1=O)C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5
    cc(nc(c5)OCC6CCOCC6)C7CC7; CN1C(=O)Nc2cc
    c(cc12)C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O
    )c5cc(OCC6CCOCC6)nc(c5)C7CC7; CN1C(=O)Nc
    2ccc(cc12)C(=O)N3C[CH]4CCN(CC[CH]4C3)C(=
    O)c5cc(OCC6CCOCC6)nc(c5)C7CC7    		 6-[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepine-2(1H)-carbonyl]-1-methyl-1,3-dihydro-2H-benzimidazol-2-one
    47866 Y3L
    CHEMBL4556783
    ZINC000000568692    		 4 C9 H7 Cl N2 O S InChI=1S/C9H7ClN2OS/c1-5(
    13)11-9-12-7-3-2-6(10)4-8
    (7)14-9/h2-4H,1H3,(H,11,1
    2,13);
    BCQXILHHRAEBLY-UHFFFAOYSA-N    		 CC(=O)Nc1nc2ccc(cc2s1)Cl; CC(=O)Nc1sc2cc
    (Cl)ccc2n1    		 N-(5-CHLORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE
    47867 Y3M
    ZINC000263620901    		 1 C25 H22 N4 O4 S InChI=1S/C25H22N4O4S/c1-2
    -32-24(31)23-22-13(12-26-
    23)20(21-16(27-22)8-5-9-1
    7(21)30)18-10-11-19(33-18
    )34-25-28-14-6-3-4-7-15(1
    4)29-25/h3-4,6-7,10-12,20
    ,26,30H,2,5,8-9H2,1H3,(H,
    28,29)/t20-/m1/s1;
    POXQKNUAFHJFKI-HXUWFJFHSA-N    		 CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(CCCC3=N
    2)O)c4ccc(o4)Sc5[nH]c6ccccc6n5; CCOC(=O)
    c1[nH]cc2[CH](c3oc(Sc4[nH]c5ccccc5n4)cc3
    )C6=C(O)CCCC6=Nc12; CCOC(=O)c1c2c(c[nH]1
    )C(C3=C(CCCC3=N2)O)c4ccc(o4)Sc5[nH]c6ccc
    cc6n5; CCOC(=O)c1[nH]cc2[C@H](c3oc(Sc4[n
    H]c5ccccc5n4)cc3)C6=C(O)CCCC6=Nc12; O=C(
    OCC)c6c5N=C1C(=C(O)CCC1)C(c4oc(Sc2nc3c(n
    2)cccc3)cc4)c5cn6    		 ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
    47868 Y3N
    ZINC000000128849    		 1 C10 H7 F3 N2 O InChI=1S/C10H7F3N2O/c1-6(
    16)15-9-3-2-7(5-14)4-8(9)
    10(11,12)13/h2-4H,1H3,(H,
    15,16);
    OBFBGHKUUCGSPC-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1C(F)(F)F)C#N; O=C(C)Nc1c
    cc(cc1C(F)(F)F)C#N    		 N-[4-cyano-2-(trifluoromethyl)phenyl]acetamide
    47869 Y3O
    CHEMBL5424617    		 5 C19 H19 Cl N6 InChI=1S/C19H19ClN6/c1-11
    -5-6-14(22)9-26(11)19-16-
    15(13-4-2-3-12(7-13)8-21)
    17(20)25-18(16)23-10-24-1
    9/h2-4,7,10-11,14H,5-6,9,
    22H2,1H3,(H,23,24,25)/t11
    -,14+/m0/s1;
    IWFMUUASEIUTAN-SMDDNHRTSA-N    		 CC1CCC(CN1c2c3c(c([nH]c3ncn2)Cl)c4cccc(c
    4)C#N)N; C[CH]1CC[CH](N)CN1c2ncnc3[nH]c(
    Cl)c(c4cccc(c4)C#N)c23; C[C@H]1CC[C@H](C
    N1c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N;
    C[C@H]1CC[C@@H](N)CN1c2ncnc3[nH]c(Cl)c(
    c4cccc(c4)C#N)c23; N#Cc1cccc(c1)c1c2c(nc
    nc2[NH]c1Cl)N1CC(N)CCC1C    		 (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
    47870 Y3P
    ZINC000100066920    		 7 C4 H4 O5 InChI=1S/C4H4O5/c5-2(4(8)
    9)1-3(6)7/h1,5H,(H,6,7)(H
    ,8,9)/b2-1-;
    UWYVPFMHMJIBHE-UPHRSURJSA-N    		 OC(=O)/C=C(O)/C(O)=O; OC(=O)C=C(O)C(O)=O
    ; C(=C(/C(=O)O)\O)\C(=O)O; C(=C(C(=O)O)O
    )C(=O)O    		 (~{Z})-2-oxidanylbut-2-enedioic acid
    47871 Y3Q
    CHEMBL5992613    		 1 C15 H17 Cl N2 O2 InChI=1S/C15H17ClN2O2/c1-
    9(2)12-7-13(16)10(3)6-14(
    12)20-8-11-4-5-15(19)18-1
    7-11/h4-7,9H,8H2,1-3H3,(H
    ,18,19);
    AZYUESWVZZCXHD-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)C(C)C)OCC2=NNC(=O)C=C2; CC
    (C)c1cc(Cl)c(C)cc1OCC2=NNC(=O)C=C2; CC(C
    )c1cc(Cl)c(C)cc1OCC=1C=CC(=O)NN=1    		 6-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}pyridazin-3(2H)-one
    47872 Y3R 4 C28 H31 N3 O5 S InChI=1S/C28H31N3O5S/c1-3
    -36-27(34)14-13-26(33)31-
    30-25(32)12-11-20-7-4-5-1
    0-24(20)28(35)29-19(2)21-
    8-6-9-22(17-21)23-15-16-3
    7-18-23/h4-10,15-19H,3,11
    -14H2,1-2H3,(H,29,35)(H,3
    0,32)(H,31,33);
    VCEOCCSGIGLDNU-UHFFFAOYSA-N    		 CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C
    @H](C)c2cccc(c2)c3cscc3; CCOC(=O)CCC(=O)
    NNC(=O)CCc1ccccc1C(=O)NC(C)c2cccc(c2)c3c
    csc3; CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(
    =O)N[CH](C)c2cccc(c2)c3cscc3; O=C(OCC)CC
    C(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc(c
    1)c1ccsc1; CCOC(=O)CCC(=O)NNC(=O)CCc1ccc
    cc1C(=O)N[C@H](C)c2cccc(c2)c3ccsc3    		 ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate
    47873 Y3S 1 C18 H20 F N3 O3 S InChI=1S/C18H20FN3O3S/c1-
    12-11-21(17(23)16-15(19)7
    -10-26-16)8-9-22(12)18(24
    )20-13-3-5-14(25-2)6-4-13
    /h3-7,10,12H,8-9,11H2,1-2
    H3,(H,20,24)/t12-/m1/s1;
    IFZPOZKASMLFRK-GFCCVEGCSA-N    		 CC1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3c(cc
    s3)F; COc1ccc(NC(=O)N2CCN(C[CH]2C)C(=O)c
    3sccc3F)cc1; C[C@@H]1CN(CCN1C(=O)Nc2ccc(
    cc2)OC)C(=O)c3c(ccs3)F; COc1ccc(NC(=O)N2
    CCN(C[C@H]2C)C(=O)c3sccc3F)cc1    		 (2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide
    47874 Y3T 4 C20 H23 Cl F N3 O3 InChI=1S/C20H23ClFN3O3/c1
    -25(2)10-4-5-19(26)24-17-
    11-13(6-9-18(17)28-3)20(2
    7)23-14-7-8-16(22)15(21)1
    2-14/h6-9,11-12H,4-5,10H2
    ,1-3H3,(H,23,27)(H,24,26);
    VFCRGORDSAIMRG-UHFFFAOYSA-N    		 Fc1ccc(NC(=O)c2ccc(OC)c(NC(=O)CCCN(C)C)c
    2)cc1Cl; CN(C)CCCC(=O)Nc1cc(ccc1OC)C(=O)
    Nc2ccc(c(c2)Cl)F; COc1ccc(cc1NC(=O)CCCN(
    C)C)C(=O)Nc2ccc(F)c(Cl)c2    		 N-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide
    47875 Y3U
    CHEMBL4518549    		 2 C19 H24 N4 O10 S InChI=1S/C19H24N4O10S/c1-
    22-14(25)6-7-23(19(22)29)
    18-16(27)15(26)13(33-18)9
    -32-34(30,31)21-17(28)12(
    20)8-10-2-4-11(24)5-3-10/
    h2-7,12-13,15-16,18,24,26
    -27H,8-9,20H2,1H3,(H,21,2
    8)/t12-,13+,15+,16+,18+/m
    0/s1;
    JZICRHJSYJTEMP-IQNGCQKYSA-N    		 CN1C(=O)C=CN(C1=O)C2C(C(C(O2)COS(=O)(=O)
    NC(=O)C(Cc3ccc(cc3)O)N)O)O; CN1C(=O)C=CN
    (C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=
    O)(=O)NC(=O)[C@H](Cc3ccc(cc3)O)N)O)O; CN
    1C(=O)C=CN([C@@H]2O[C@H](CO[S](=O)(=O)NC
    (=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]
    2O)C1=O; CN1C(=O)C=CN([CH]2O[CH](CO[S](=
    O)(=O)NC(=O)[CH](N)Cc3ccc(O)cc3)[CH](O)[
    CH]2O)C1=O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
    47876 Y3V 1 C16 H24 N4 O2 InChI=1S/C16H24N4O2/c1-12
    -11-19(15(21)14-4-3-7-18(
    14)2)8-9-20(12)16(22)17-1
    0-13-5-6-13/h3-4,7,12-13H
    ,5-6,8-11H2,1-2H3,(H,17,2
    2)/t12-/m0/s1;
    XDZATLOJFOESFE-LBPRGKRZSA-N    		 C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3
    C; N3(C(=O)c1cccn1C)CCN(C(=O)NCC2CC2)C(C
    )C3; CC1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3
    C; C[CH]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn
    3C    		 (2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
    47877 Y3W 1 C18 H28 O3 InChI=1S/C18H28O3/c1-12-1
    0-13(2)15(14(19)11-12)18(
    6,7)8-9-21-16(20)17(3,4)5
    /h10-11,19H,8-9H2,1-7H3;
    XFXNKKKDMPDWOX-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)O)C(C)(C)CCOC(=O)C(C)(C)C)C
    ; Oc1cc(C)cc(C)c1C(C)(C)CCOC(=O)C(C)(C)C
    ; Cc1cc(C)c(c(O)c1)C(C)(C)CCOC(=O)C(C)(C
    )C    		 3-(2-hydroxy-4,6-dimethylphenyl)-3-methylbutyl 2,2-dimethylpropanoate
    47878 Y3Y 1 C14 H21 N3 O3 S InChI=1S/C14H21N3O3S/c1-1
    1-10-16(13(18)12-4-3-9-21
    -12)6-7-17(11)14(19)15-5-
    8-20-2/h3-4,9,11H,5-8,10H
    2,1-2H3,(H,15,19)/t11-/m1
    /s1;
    PMIQPYIXNLYXTF-LLVKDONJSA-N    		 C[C@@H]1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2;
    COCCNC(=O)N1CCN(C[C@H]1C)C(=O)c2sccc2; C
    C1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2; COCCNC
    (=O)N1CCN(C[CH]1C)C(=O)c2sccc2    		 (2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
    47879 Y3Z
    CHEMBL5415181    		 16 C26 H21 N O10 S2 InChI=1S/C26H21NO10S2/c28
    -20-6-5-16(9-21(20)29)38(
    34,35)15-3-1-14(2-4-15)7-
    8-27-19-12-24(32)22(30)10
    -17(19)18-11-23(31)25(33)
    13-26(18)39(27,36)37/h1-6
    ,9-13,28-33H,7-8H2;
    FDEWFIPCMCTXMT-UHFFFAOYSA-N    		 Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CCN3c4cc(O)
    c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2; c1c
    c(ccc1CCN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)
    O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O; Oc1cc(c
    cc1O)S(=O)(=O)c1ccc(cc1)CCN1c2cc(O)c(O)c
    c2c2cc(O)c(O)cc2S1(=O)=O    		 (10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
    47880 Y40
    CHEMBL5825313    		 1 C28 H28 N6 O4 InChI=1S/C28H28N6O4/c1-37
    -8-9-38-26-11-25(29-22-5-
    3-2-4-17(22)26)28(36)34-1
    4-20-18-12-33(13-19(18)21
    (20)15-34)27(35)16-6-7-23
    -24(10-16)31-32-30-23/h2-
    7,10-11,18-21H,8-9,12-15H
    2,1H3,(H,30,31,32);
    VIHUOEBIQGAKKA-UHFFFAOYSA-N    		 COCCOc1cc(nc2c1cccc2)C(=O)N3CC4C5CN(CC5C
    4C3)C(=O)c6ccc7c(c6)nn[nH]7; COCCOc1cc(n
    c2c1cccc2)C(=O)N3C[C@H]4[C@@H]5CN(C[C@@H
    ]5[C@H]4C3)C(=O)c6ccc7c(c6)nn[nH]7; COCC
    Oc1cc(nc2ccccc12)C(=O)N3C[CH]4[CH]5CN(C[
    CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7c6; COCCO
    c1cc(nc2ccccc12)C(=O)N1CC2C3CN(CC3C2C1)C
    (=O)c1cc2nn[NH]c2cc1; COCCOc1cc(nc2ccccc
    12)C(=O)N3C[C@@H]4[C@H]5CN(C[C@H]5[C@@H]
    4C3)C(=O)c6ccc7[nH]nnc7c6    		 [(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][4-(2-methoxyethoxy)quinolin-2-yl]methanone
    47881 Y41 2 C20 H20 N2 O InChI=1S/C20H20N2O/c1-13-
    16(10-6-12-19(13)21)20(23
    )22-14(2)17-11-5-8-15-7-3
    -4-9-18(15)17/h3-12,14H,2
    1H2,1-2H3,(H,22,23)/t14-/
    m1/s1;
    PZEBTCMUWPLVEX-CQSZACIVSA-N    		 C[C@@H](NC(=O)c1cccc(N)c1C)c2cccc3ccccc2
    3; Cc1c(cccc1N)C(=O)N[C@H](C)c2cccc3c2cc
    cc3; O=C(c1cccc(N)c1C)NC(C)c2cccc3c2cccc
    3; Cc1c(cccc1N)C(=O)NC(C)c2cccc3c2cccc3;
    C[CH](NC(=O)c1cccc(N)c1C)c2cccc3ccccc23    		 3-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
    47882 Y43
    ZINC000008217141    		 54 C10 H15 N4 O13 P3 InChI=1S/C10H15N4O13P3/c1
    5-5-1-7(14-4-13-8-9(14)11
    -3-12-10(8)16)25-6(5)2-24
    -29(20,21)27-30(22,23)26-
    28(17,18)19/h3-7,15H,1-2H
    2,(H,20,21)(H,22,23)(H,11
    ,12,16)(H2,17,18,19)/t5-,
    6+,7+/m0/s1;
    UFJPAQSLHAGEBL-RRKCRQDMSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)n2cnc3C(=O)N=CNc23; O[C@H]
    1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)n2cnc3C(=O)N=CNc23; c1nc2c(
    n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O
    )(O)OP(=O)(O)O)O)NC=NC2=O; c1nc2c(n1C3CC
    (C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)NC
    =NC2=O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1O
    C(CC1O)n1cnc2c1NC=NC2=O    		 2'-deoxyinosine 5'-triphosphate
    47883 Y44 1 C16 H18 N4 O2 S InChI=1S/C16H18N4O2S/c21-
    15(14-4-2-10-23-14)19-6-8
    -20(9-7-19)16(22)18-12-13
    -3-1-5-17-11-13/h1-5,10-1
    1H,6-9,12H2,(H,18,22);
    QWTHOPVYVVYMKH-UHFFFAOYSA-N    		 O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3; N
    (Cc1cccnc1)C(N3CCN(C(=O)c2cccs2)CC3)=O;
    c1cc(cnc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3    		 N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
    47884 Y45
    ZINC000219964952    		 3 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -3-5(15)7(17)9(11(19)23-3
    )25-27(21,22)26-10-8(18)6
    (16)4(2-14)24-12(10)20/h3
    -20H,1-2H2,(H,21,22)/t3-,
    4-,5-,6-,7+,8+,9-,10-,11+
    ,12+/m1/s1;
    DCDHSOINTWUWCZ-NCFXGAEVSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O
    P(=O)(O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@
    H]2O)CO)O)O)O)O)O; OC[CH]1O[CH](O)[CH](O
    [P](O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[
    CH]2O)[CH](O)[CH]1O; C(C1C(C(C(C(O1)O)OP
    (=O)(O)OC2C(C(C(OC2O)CO)O)O)O)O)O; OC[C@
    H]1O[C@H](O)[C@H](O[P](O)(=O)O[C@H]2[C@@
    H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](
    O)[C@@H]1O    		 Agrocinopine D-like (C2-C2 linked;
    with two alpha-D-glucopyranoses);
    Agrocinopine D-like;
    bis[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate;
    D-glucose-2-phosphate-2-glucose
    47885 Y46
    ZINC000095920862    		 4 C17 H16 N4 O4 S InChI=1S/C17H16N4O4S/c18-
    15-14(20-26(24,25)13-9-5-
    2-6-10-13)16(22)19-17(23)
    21(15)11-12-7-3-1-4-8-12/
    h1-10,20H,11,18H2,(H,19,2
    2,23);
    VEUJHCYBBDYKBP-UHFFFAOYSA-N    		 c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NS(=O)(=O)c
    3ccccc3)N; NC1=C(N[S](=O)(=O)c2ccccc2)C(
    =O)NC(=O)N1Cc3ccccc3; O=S(=O)(c1ccccc1)N
    C2=C(N)N(C(=O)NC2=O)Cc3ccccc3    		 N-(6-AMINO-1-BENZYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)BENZENESULFONAMIDE
    47886 Y47 1 C17 H20 N4 O3 InChI=1S/C17H20N4O3/c1-13
    -4-5-15(24-13)16(22)20-7-
    9-21(10-8-20)17(23)19-12-
    14-3-2-6-18-11-14/h2-6,11
    H,7-10,12H2,1H3,(H,19,23);
    HGHNCKMHUMBNIY-UHFFFAOYSA-N    		 N1(CCN(CC1)C(NCc2cnccc2)=O)C(c3ccc(C)o3)
    =O; Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCc3cc
    cnc3; Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCc3
    cccnc3    		 4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide
    47887 Y48 1 C21 H28 F3 N3 O8 S InChI=1S/C21H28F3N3O8S/c1
    -10(2)5-16(27-21(31)35-9-
    12-6-14(23)15(24)8-13(12)
    22)19(29)26-17(20(30)36(3
    2,33)34)7-11-3-4-25-18(11
    )28/h6,8,10-11,16-17,20,3
    0H,3-5,7,9H2,1-2H3,(H,25,
    28)(H,26,29)(H,27,31)(H,3
    2,33,34)/t11-,16-,17-,20-
    /m0/s1;
    UQJSPTNSSUFGMT-IREPMIDKSA-N    		 CC(C)C[CH](NC(=O)OCc1cc(F)c(F)cc1F)C(=O)
    N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O;
    CC(C)C[C@H](NC(=O)OCc1cc(F)c(F)cc1F)C(=
    O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O
    )(=O)=O; CC(C)CC(NC(=O)OCc1cc(F)c(F)cc1F
    )C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C
    )C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C
    @@H](O)S(=O)(=O)O)NC(=O)OCc2cc(c(cc2F)F)
    F; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(
    =O)O)NC(=O)OCc2cc(c(cc2F)F)F    		 (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
    47888 Y49
    CHEMBL5414038    		 1 C19 H13 N5 O4 InChI=1S/C19H13N5O4/c20-1
    5(25)13-14-17(24(19(28)22
    -14)12-4-2-1-3-5-12)23-16
    (21-13)10-6-8-11(9-7-10)1
    8(26)27/h1-9H,(H2,20,25)(
    H,22,28)(H,26,27);
    ZIQWXRLSVVVXBM-UHFFFAOYSA-N    		 c1ccc(cc1)N2c3c(c(nc(n3)c4ccc(cc4)C(=O)O
    )C(=O)N)NC2=O; NC(=O)c1nc(nc2N(C(=O)Nc12
    )c3ccccc3)c4ccc(cc4)C(O)=O    		 4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7H-purin-2-yl)benzoic acid
    47889 Y4B
    CHEMBL207538
    DB11859
    ZINC000004081043    		 24 C21 H34 O2 InChI=1S/C21H34O2/c1-13(2
    2)17-6-7-18-16-5-4-14-12-
    15(23)8-10-20(14,2)19(16)
    9-11-21(17,18)3/h14-19,23
    H,4-12H2,1-3H3/t14-,15+,1
    6-,17+,18-,19-,20-,21+/m0
    /s1;
    AURFZBICLPNKBZ-SYBPFIFISA-N    		 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H
    ]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C; CC(=
    O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)
    CC[C@]4(C)[C@H]3CC[C@]12C; CC(=O)[CH]1CC
    [CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C
    C[C]12C; CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C
    3CCC12C; CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC
    (C4)O)C)C    		 allopregnanolone;
    3beta-hydroxy-5beta,10alpha,14beta,17alpha-pregnan-20-one;
    Brexanolone
    47890 Y4C
    ZINC000019797618    		 1 C25 H34 N4 O4 S InChI=1S/C25H34N4O4S/c1-3
    -4-5-21-8-10-22(11-9-21)2
    7-25(31)24(30)26-14-15-28
    -16-18-29(19-17-28)34(32,
    33)23-12-6-20(2)7-13-23/h
    6-13H,3-5,14-19H2,1-2H3,(
    H,26,30)(H,27,31);
    VCWKUFHIPVADCP-UHFFFAOYSA-N    		 CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(CC2)[S](=O
    )(=O)c3ccc(C)cc3)cc1; CCCCc1ccc(cc1)NC(=
    O)C(=O)NCCN2CCN(CC2)S(=O)(=O)c3ccc(cc3)C
    ; O=S(=O)(c1ccc(C)cc1)N1CCN(CCNC(=O)C(=O
    )Nc2ccc(CCCC)cc2)CC1    		 N~1~-(4-butylphenyl)-N~2~-{2-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]ethyl}ethanediamide
    47891 Y4D 2 C24 H41 N3 O8 S InChI=1S/C24H41N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h14-20,23,30H,3-13H2
    ,1-2H3,(H,25,28)(H,26,29)
    (H,27,31)(H,32,33,34)/t15
    -,16+,17-,18-,19-,20-,23+
    /m0/s1;
    PGYROSRJIVXTOE-ZDCSSWJMSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@H](O)S(=O)(=O)O)NC(=O)OCC2C[C@@H]3C
    CC[C@@H](C3)C2; CC(C)C[C@H](NC(=O)OC[C@H
    ]1C[C@H]2CCC[C@H](C2)C1)C(=O)N[C@@H](C[C
    @@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)
    CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(
    =O)OCC2CC3CCCC(C3)C2; CC(C)C[CH](NC(=O)O
    C[CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[C
    H]3CCNC3=O)[CH](O)[S](O)(=O)=O    		 (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    47892 Y4E
    CHEMBL5542695    		 3 C10 H12 N2 S2 InChI=1S/C10H12N2S2/c13-5
    -10-12-8-4-2-1-3-7(8)11-9
    (12)6-14-10/h1-4,9-11,13H
    ,5-6H2/t9-,10-/m1/s1;
    PBXWHODMWKJRIF-NXEZZACHSA-N    		 c1ccc2c(c1)NC3N2C(SC3)CS; c1ccc2c(c1)N[C
    @@H]3N2[C@H](SC3)CS; SC[CH]1SC[CH]2Nc3cc
    ccc3N12; SC[C@H]1SC[C@@H]2Nc3ccccc3N12    		 [(1~{R},3~{a}~{R})-1,3,3~{a},4-tetrahydro-[1,3]thiazolo[3,4-a]benzimidazol-1-yl]methanethiol
    47893 Y4F 27 C20 H24 N10 O12 P2 InChI=1S/C20H24N10O12P2/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-12(32)13-8(40-1
    9)2-38-44(35,36)42-14-11(
    31)7(1-37-43(33,34)41-13)
    39-20(14)30-6-28-10-16(22
    )24-4-26-18(10)30/h3-8,11
    -14,19-20,31-32H,1-2H2,(H
    ,33,34)(H,35,36)(H2,21,23
    ,25)(H2,22,24,26)/t7-,8-,
    11-,12-,13-,14-,19-,20-/m
    1/s1;
    UZFVIESUDFOPOB-XPWFQUROSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O
    [CH]5[CH](O)[CH](CO[P](O)(=O)O[CH]4[CH]3
    O)O[CH]5n6cnc7c(N)ncnc67; c1nc(c2c(n1)n(
    cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4
    )O)OC5n6cnc7c6ncnc7N)O)O)O)N; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(
    =O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O
    [C@H]5n6cnc7c6ncnc7N)O)O)O)N; Nc1ncnc2c1
    ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2
    C1O)C3O)n1cnc2c(N)ncnc21; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@
    H](O)[C@@H](CO[P](O)(=O)O[C@H]4[C@H]3O)O
    [C@H]5n6cnc7c(N)ncnc67    		 Cyclic (adenosine-(2'-5')-monophosphate-adenosine-(3'-5')-monophosphate
    47894 Y4H
    ZINC000219964997    		 2 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -3-5(15)7(17)9(11(19)23-3
    )25-27(21,22)26-10-8(18)6
    (16)4(2-14)24-12(10)20/h3
    -20H,1-2H2,(H,21,22)/t3-,
    4-,5-,6-,7+,8+,9-,10-,11-
    ,12+/m1/s1;
    DCDHSOINTWUWCZ-BTLHAWITSA-N    		 OC[C@H]1O[C@H](O)[C@H](O[P](O)(=O)O[C@H]
    2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@
    @H](O)[C@@H]1O; OC[CH]1O[CH](O)[CH](O[P]
    (O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[CH]
    2O)[CH](O)[CH]1O; C(C1C(C(C(C(O1)O)OP(=O
    )(O)OC2C(C(C(OC2O)CO)O)O)O)O)O; C([C@@H]
    1[C@H]([C@@H]([C@H]([C@@H](O1)O)OP(=O)(O
    )O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO
    )O)O)O)O)O    		 Agrocinopine D-like (C2-C2 linked;
    with an alpha and beta-D-glucopyranose);
    Agrocinopine D-like;
    [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate;
    D-glucose-2-phosphate-2-glucose
    47895 Y4I 1 C19 H26 N5 O10 P S InChI=1S/C19H26N5O10PS/c1
    -10-5-24(19(30)21-17(10)2
    8)15-4-12(26)13(34-15)9-3
    2-35(31,36)22-6-11(8-25)3
    3-16(7-22)23-3-2-14(27)20
    -18(23)29/h2-3,5,11-13,15
    -16,25-26H,4,6-9H2,1H3,(H
    ,31,36)(H,20,27,29)(H,21,
    28,30)/t11-,12-,13+,15+,1
    6+,35-/m0/s1;
    JMOYBKKBBMXKAB-OTRGKRLXSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(N3CC
    (OC(C3)N4C=CC(=O)NC4=O)CO)O)O; CC1=CN([C
    H]2C[CH](O)[CH](CO[P](O)(=S)N3C[CH](CO)O
    [CH](C3)N4C=CC(=O)NC4=O)O2)C(=O)NC1=O; C
    C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)
    CO[P@](=S)(N3C[C@H](O[C@H](C3)N4C=CC(=O)
    NC4=O)CO)O)O; CC1=CN([C@H]2C[C@H](O)[C@@
    H](CO[P@](O)(=S)N3C[C@@H](CO)O[C@H](C3)N
    4C=CC(=O)NC4=O)O2)C(=O)NC1=O    		 1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
    47896 Y4J 2 C24 H39 N3 O8 S InChI=1S/C24H39N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h3-4,14-20,23,30H,5-
    13H2,1-2H3,(H,25,28)(H,26
    ,29)(H,27,31)(H,32,33,34)
    /t15-,16+,17-,18-,19-,20-
    ,23+/m0/s1;
    ZIWRGXZFSGDQST-ZDCSSWJMSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C
    1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S]
    (O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C
    @@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC
    [C@@H]2C[C@@H]3CC=C[C@@H](C3)C2; CC(C)C[
    C@H](NC(=O)OC[C@@H]1C[C@@H]2CC=C[C@H](C1
    )C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O
    )[S](O)(=O)=O; N(C(=O)C(CC(C)C)NC(OCC1CC
    2CC(C1)CC=C2)=O)C(CC3C(NCC3)=O)C(O)S(=O)
    (O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O)NC(=O)OCC2CC3CC=CC(C3)C2    		 (1R,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    47897 Y4K 12 C15 H18 N4 O4 S InChI=1S/C15H18N4O4S/c1-1
    1(12-5-3-2-4-6-12)10-17-1
    8-14-8-7-13(24(16,22)23)9
    -15(14)19(20)21/h2-9,11,1
    7-18H,10H2,1H3,(H2,16,22,
    23)/t11-/m1/s1;
    NSSXWTMELVHXJK-LLVKDONJSA-N    		 CC(CNNc1ccc(cc1N(=O)=O)S(=O)(=O)N)c2cccc
    c2; C[C@H](CNNc1ccc(cc1N(=O)=O)S(=O)(=O)
    N)c2ccccc2; C[CH](CNNc1ccc(cc1[N](=O)=O)
    [S](N)(=O)=O)c2ccccc2; C[C@H](CNNc1ccc(c
    c1[N](=O)=O)[S](N)(=O)=O)c2ccccc2; O=S(N
    )(=O)c1cc(c(NNCC(C)c2ccccc2)cc1)N(=O)=O    		 3-nitro-4-{2-[(2S)-2-phenylpropyl]hydrazinyl}benzene-1-sulfonamide
    47898 Y4L
    ZINC000005718118    		 1 C8 H11 Cl N2 O2 S InChI=1S/C8H11ClN2O2S/c1-
    11(2)14(12,13)10-8-5-3-7(
    9)4-6-8/h3-6,10H,1-2H3;
    KDRCAWRLJXSNGE-UHFFFAOYSA-N    		 CN(C)S(=O)(=O)Nc1ccc(cc1)Cl; Clc1ccc(NS(
    =O)(=O)N(C)C)cc1; CN(C)[S](=O)(=O)Nc1ccc
    (Cl)cc1    		 ((4-Chlorophenyl)sulfamoyl))dimethylamine
    47899 Y4N
    CHEMBL5839654    		 1 C25 H28 Cl2 N6 O5 S InChI=1S/C25H28Cl2N6O5S/c
    26-20-5-3-17(12-21(20)27)
    14-29-23(34)15-33-16-30-2
    2-6-4-18(13-19(22)25(33)3
    6)31-7-9-32(10-8-31)24(35
    )2-1-11-39(28,37)38/h3-6,
    12-13,16H,1-2,7-11,14-15H
    2,(H,29,34)(H2,28,37,38);
    PYOCFAOKLJFTGQ-UHFFFAOYSA-N    		 c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4C
    CN(CC4)C(=O)CCCS(=O)(=O)N)Cl)Cl; N[S](=O
    )(=O)CCCC(=O)N1CCN(CC1)c2ccc3N=CN(CC(=O)
    NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2; O=C(CCCS(N
    )(=O)=O)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3
    ccc(Cl)c(Cl)c3)C=Nc2cc1    		 N-[(3,4-dichlorophenyl)methyl]-2-{4-oxo-6-[4-(4-sulfamoylbutanoyl)piperazin-1-yl]quinazolin-3(4H)-yl}acetamide
    47900 Y4O 1 C29 H31 N7 O2 InChI=1S/C29H31N7O2/c1-20
    -17-24(11-12-25(20)34-29-
    31-15-13-26(35-29)22-8-5-
    14-30-19-22)33-28(38)21-7
    -4-9-23(18-21)32-27(37)10
    -6-16-36(2)3/h4-5,7-9,11-
    15,17-19H,6,10,16H2,1-3H3
    ,(H,32,37)(H,33,38)(H,31,
    34,35);
    JCQSXSKNIVAALC-UHFFFAOYSA-N    		 CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3n
    ccc(n3)c4cccnc4)c(C)c2; Cc1cc(ccc1Nc2ncc
    c(n2)c3cccnc3)NC(=O)c4cccc(c4)NC(=O)CCCN
    (C)C    		 3-[4-(dimethylamino)butanoylamino]-~{N}-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
    47901 Y4P 2 C22 H37 N3 O8 S InChI=1S/C22H37N3O8S/c1-1
    2(2)7-17(25-22(29)33-11-1
    6-9-13-3-4-14(16)8-13)20(
    27)24-18(21(28)34(30,31)3
    2)10-15-5-6-23-19(15)26/h
    12-18,21,28H,3-11H2,1-2H3
    ,(H,23,26)(H,24,27)(H,25,
    29)(H,30,31,32)/t13-,14+,
    15-,16+,17-,18-,21+/m0/s1;
    CDEICDIJDMTLMS-NFFJHMNLSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC2CC3CCC2C3; CC(C)C[C@@H](C(=O
    )N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)
    NC(=O)OC[C@H]2C[C@H]3CC[C@@H]2C3; CC(C)C
    [CH](NC(=O)OC[CH]1C[CH]2CC[CH]1C2)C(=O)N
    [CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O;
    CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CC[C@@H
    ]1C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](
    O)[S](O)(=O)=O    		 (1R,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    47902 Y4Q 4 C14 H15 N5 O3 InChI=1S/C14H15N5O3/c1-10
    -9-13(20)17-14(16-10)18-1
    5-8-4-6-11-5-2-3-7-12(11)
    19(21)22/h2-5,7-8,15H,6,9
    H2,1H3,(H,17,18,20)/b8-4+;
    RQPQHPRGYAGHMJ-XBXARRHUSA-N    		 CC1=NC(NN\C=C\Cc2ccccc2N(=O)=O)=NC(=O)C1
    ; CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2[N](=O)
    =O; CC1=NC(=NC(=O)C1)NN/C=C/Cc2ccccc2N(=
    O)=O; CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2N(=
    O)=O; CC1=NC(=NC(=O)C1)NN\C=C\Cc2ccccc2[
    N](=O)=O    		 6-methyl-2-{2-[(1E)-3-(2-nitrophenyl)prop-1-en-1-yl]hydrazinyl}pyrimidin-4(5H)-one
    47903 Y4R 1 C21 H24 N4 O2 InChI=1S/C21H24N4O2/c1-14
    -9-18(16(21(2,3)4)10-15(1
    4)11-22)26-13-19-24-17(12
    -23)20(27-19)25-7-5-6-8-2
    5/h9-10H,5-8,13H2,1-4H3;
    GBMGUCHLAAQNIR-UHFFFAOYSA-N    		 Cc1cc(OCc2oc(N3CCCC3)c(n2)C#N)c(cc1C#N)C
    (C)(C)C; CC(C)(C)c1cc(C#N)c(C)cc1OCc1nc(
    C#N)c(o1)N1CCCC1; Cc1cc(c(cc1C#N)C(C)(C)
    C)OCc2nc(c(o2)N3CCCC3)C#N    		 2-[(2-tert-butyl-4-cyano-5-methylphenoxy)methyl]-5-(pyrrolidin-1-yl)-1,3-oxazole-4-carbonitrile
    47904 Y4T
    CHEMBL16901
    DB19283
    ZINC000000001536    		 3 C18 H18 O2 InChI=1S/C18H18O2/c1-3-5-
    13-7-9-18(20)16(11-13)14-
    8-10-17(19)15(12-14)6-4-2
    /h3-4,7-12,19-20H,1-2,5-6
    H2;
    FVYXIJYOAGAUQK-UHFFFAOYSA-N    		 Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O; Oc1ccc(c
    c1CC=C)c1cc(CC=C)ccc1O; C=CCc1ccc(c(c1)c
    2ccc(c(c2)CC=C)O)O    		 (1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol;
    Honokiol
    47905 Y4U
    CHEMBL1442910
    ZINC000000092461    		 4 C12 H11 N O3 S InChI=1S/C12H11NO3S/c1-10
    (14)11-7-8-13(9-11)17(15,
    16)12-5-3-2-4-6-12/h2-9H,
    1H3;
    HTMLKRFQINMFRA-UHFFFAOYSA-N    		 O=C(C)c1ccn(c1)S(=O)(=O)c1ccccc1; CC(=O)
    c1ccn(c1)S(=O)(=O)c2ccccc2; CC(=O)c1ccn(
    c1)[S](=O)(=O)c2ccccc2    		 1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one
    47906 Y4V 2 C25 H41 N3 O8 S InChI=1S/C25H41N3O8S/c1-1
    4(2)5-19(22(30)27-20(23(3
    1)37(33,34)35)9-18-3-4-26
    -21(18)29)28-24(32)36-13-
    25-10-15-6-16(11-25)8-17(
    7-15)12-25/h14-20,23,31H,
    3-13H2,1-2H3,(H,26,29)(H,
    27,30)(H,28,32)(H,33,34,3
    5)/t15-,16+,17-,18-,19-,2
    0-,23+,25-/m0/s1;
    AFONNBAHWVWJGI-CLEZYGTASA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC23CC4CC(C2)CC(C4)C3; CC(C)C[C
    @H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[
    C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)
    =O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC
    NC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC23CC4C
    C(C2)CC(C4)C3; C(NC(C(NC(CC1C(=O)NCC1)CO
    )=O)CC(C)C)(=O)OCC24CC3CC(CC(C2)C3)C4; C
    C(C)C[CH](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C
    (=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O
    )=O    		 (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    47907 Y4W 1 C25 H25 F2 N7 O4 S InChI=1S/C25H25F2N7O4S/c1
    -32-22-21(34(25(32)36)14-
    15-2-7-19(26)20(27)12-15)
    13-29-24(31-22)30-17-5-3-
    16(4-6-17)23(35)33-10-8-1
    8(9-11-33)39(28,37)38/h2-
    7,12-13,18H,8-11,14H2,1H3
    ,(H2,28,37,38)(H,29,30,31
    );
    IBSMVQZPUVXXRF-UHFFFAOYSA-N    		 CN1C(=O)N(Cc2ccc(F)c(F)c2)c3cnc(Nc4ccc(c
    c4)C(=O)N5CCC(CC5)[S](N)(=O)=O)nc13; NS(
    =O)(=O)C1CCN(CC1)C(=O)c1ccc(cc1)Nc1ncc2c
    (n1)N(C)C(=O)N2Cc1ccc(F)c(F)c1; CN1c2c(c
    nc(n2)Nc3ccc(cc3)C(=O)N4CCC(CC4)S(=O)(=O
    )N)N(C1=O)Cc5ccc(c(c5)F)F    		 1-[4-({7-[(3,4-difluorophenyl)methyl]-9-methyl-8-oxo-8,9-dihydro-7H-purin-2-yl}amino)benzoyl]piperidine-4-sulfonamide
    47908 Y4X 1 C27 H22 F2 N4 O3 S InChI=1S/C27H22F2N4O3S/c1
    -33(19-2-5-25-23(11-19)31
    -14-37-25)27(36)24(8-15-6
    -17(28)10-18(29)7-15)32-2
    6(35)9-16-13-30-22-4-3-20
    (34)12-21(16)22/h2-7,10-1
    4,24,30,34H,8-9H2,1H3,(H,
    32,35)/t24-/m1/s1;
    ZEQNNGUVENPVCM-XMMPIXPASA-N    		 Oc1ccc2[NH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)C
    (=O)N(C)c3cc4ncsc4cc3)c2c1; CN(c1ccc2c(c
    1)ncs2)C(=O)[C@H](Cc3cc(cc(c3)F)F)NC(=O)
    Cc4c[nH]c5c4cc(cc5)O; CN(C(=O)[C@H](Cc1c
    c(F)cc(F)c1)NC(=O)Cc2c[nH]c3ccc(O)cc23)c
    4ccc5scnc5c4; CN(c1ccc2c(c1)ncs2)C(=O)C(
    Cc3cc(cc(c3)F)F)NC(=O)Cc4c[nH]c5c4cc(cc5
    )O; CN(C(=O)[CH](Cc1cc(F)cc(F)c1)NC(=O)C
    c2c[nH]c3ccc(O)cc23)c4ccc5scnc5c4    		 N-(1,3-benzothiazol-5-yl)-3,5-difluoro-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
    47909 Y4Y 8 C9 H8 N4 O4 InChI=1S/C9H8N4O4/c10-3-4
    -1-5-6(2-7(4)13(16)17)12-
    9(15)8(14)11-5/h1-2H,3,10
    H2,(H,11,14)(H,12,15);
    DWQWOEGFPYFGFJ-UHFFFAOYSA-N    		 c1c(c(cc2c1NC(=O)C(=O)N2)N(=O)=O)CN; NCc
    1cc2NC(=O)C(=O)Nc2cc1[N](=O)=O; O=N(=O)c
    1cc2NC(=O)C(=O)Nc2cc1CN    		 6-(aminomethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
    47910 Y4Z 1 C21 H20 F3 N3 O2 InChI=1S/C21H20F3N3O2/c22
    -21(23,24)29-15-6-3-5-14(
    11-15)12-27-18-9-2-1-7-16
    (18)17-8-4-10-26(20(25)28
    )13-19(17)27/h1-3,5-7,9,1
    1H,4,8,10,12-13H2,(H2,25,
    28);
    CYKHJFXCGBYAND-UHFFFAOYSA-N    		 FC(F)(F)Oc1cccc(c1)Cn1c2ccccc2c2CCCN(Cc1
    2)C(N)=O; NC(=O)N1CCCc2c(C1)n(Cc3cccc(OC
    (F)(F)F)c3)c4ccccc24; c1ccc2c(c1)c3c(n2C
    c4cccc(c4)OC(F)(F)F)CN(CCC3)C(=O)N    		 10-{[3-(trifluoromethoxy)phenyl]methyl}-3,4,5,10-tetrahydroazepino[3,4-b]indole-2(1H)-carboxamide
    47911 Y50
    CHEMBL3338195
    ZINC000205663719    		 4 C22 H23 N O4 InChI=1S/C22H23NO4/c1-22(
    2)12-11-16-19(25-3)10-7-1
    5(21(16)27-22)18(24)8-5-1
    4-6-9-20(26-4)17(23)13-14
    /h5-13H,23H2,1-4H3/b8-5+;
    IUIOXMRMRADSKI-VMPITWQZSA-N    		 COc1ccc(/C=C/C(=O)c2ccc(OC)c3C=CC(C)(C)O
    c23)cc1N; CC1(C=Cc2c(ccc(c2O1)C(=O)C=Cc3
    ccc(c(c3)N)OC)OC)C; COc1ccc(C=CC(=O)c2cc
    c(OC)c3C=CC(C)(C)Oc23)cc1N; CC1(C=Cc2c(c
    cc(c2O1)C(=O)/C=C/c3ccc(c(c3)N)OC)OC)C    		 E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one
    47912 Y51 2 C22 H35 N3 O8 S InChI=1S/C22H35N3O8S/c1-1
    2(2)7-17(25-22(29)33-11-1
    6-9-13-3-4-14(16)8-13)20(
    27)24-18(21(28)34(30,31)3
    2)10-15-5-6-23-19(15)26/h
    3-4,12-18,21,28H,5-11H2,1
    -2H3,(H,23,26)(H,24,27)(H
    ,25,29)(H,30,31,32)/t13-,
    14+,15-,16+,17-,18-,21+/m
    0/s1;
    WZJYVJHLXCYWFV-NFFJHMNLSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@@H]3C
    [C@H]2C=C3; CC(C)C[CH](NC(=O)OC[CH]1C[CH
    ]2C[CH]1C=C2)C(=O)N[CH](C[CH]3CCNC3=O)[C
    H](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[
    C@H]1C[C@@H]2C[C@H]1C=C2)C(=O)N[C@@H](C[
    C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC
    (=O)OCC2CC3CC2C=C3    		 (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    47913 Y52
    ZINC000116142445    		 2 C20 H19 N O4 S2 InChI=1S/C20H19NO4S2/c1-2
    3-11-16(19(22)25-3)15-7-5
    -4-6-13(15)12-26-20-21-17
    -10-14(24-2)8-9-18(17)27-
    20/h4-11H,12H2,1-3H3/b16-
    11+;
    OMGAIUZPUSZZME-LFIBNONCSA-N    		 COC=C(c1ccccc1CSc2nc3cc(ccc3s2)OC)C(=O)O
    C; CO/C=C(\c1ccccc1CSc2nc3cc(ccc3s2)OC)/
    C(=O)OC; COC=C(C(=O)OC)c1ccccc1CSc2sc3cc
    c(OC)cc3n2; O=C(OC)\C(=C\OC)c1ccccc1CSc2
    nc3cc(OC)ccc3s2; CO/C=C(/C(=O)OC)c1ccccc
    1CSc2sc3ccc(OC)cc3n2    		 methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate
    47914 Y53
    CHEMBL4290141
    DB14918
    ZINC000146605125    		 0 C22 H27 N5 O2 InChI=1S/C22H27N5O2/c1-21
    (2)10-16(11-22(3,4)27-21)
    29-20-8-7-18(25-26-20)17-
    6-5-14(9-19(17)28)15-12-2
    3-24-13-15/h5-9,12-13,16,
    27-28H,10-11H2,1-4H3,(H,2
    3,24);
    STWTUEAWRAIWJG-UHFFFAOYSA-N    		 CC1(CC(CC(N1)(C)C)Oc2ccc(nn2)c3ccc(cc3O)
    c4c[nH]nc4)C; CC1(C)CC(CC(C)(C)N1)Oc2ccc
    (nn2)c3ccc(cc3O)c4c[nH]nc4    		 Branaplam;
    5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
    47915 Y54
    CHEMBL5085054    		 2 C29 H36 N4 O2 S InChI=1S/C29H36N4O2S/c1-1
    8-6-7-23(33-24-15-30-16-2
    4)14-27(18)29(35)32-19(2)
    20-4-3-5-21(12-20)28-11-1
    0-26(36-28)17-31-22-8-9-2
    5(34)13-22/h3-7,10-12,14,
    19,22,24-25,30-31,33-34H,
    8-9,13,15-17H2,1-2H3,(H,3
    2,35)/t19-,22-,25+/m1/s1;
    IGVYCVBUHQMNRZ-QNIAMRLHSA-N    		 Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(
    s3)CN[C@@H]4CC[C@@H](C4)O)NC5CNC5; Cc1cc
    c(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC4CC
    C(C4)O)NC5CNC5; C[CH](NC(=O)c1cc(NC2CNC2
    )ccc1C)c3cccc(c3)c4sc(CN[CH]5CC[CH](O)C5
    )cc4; C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c
    3cccc(c3)c4sc(CN[C@@H]5CC[C@H](O)C5)cc4;
    CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c
    4sc(cc4)CNC5CCC(O)C5    		 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
    47916 Y55
    CHEMBL1928097
    ZINC000073198131    		 2 C13 H9 N O4 InChI=1S/C13H9NO4/c15-12-
    7-8-3-4-9(11-2-1-5-18-11)
    6-10(8)13(16)14(12)17/h1-
    6,17H,7H2;
    FMBJYDTZYGCAIN-UHFFFAOYSA-N    		 N1(O)C(=O)c3c(CC1=O)ccc(c2occc2)c3; c1cc
    (oc1)c2ccc3c(c2)C(=O)N(C(=O)C3)O; ON1C(=
    O)Cc2ccc(cc2C1=O)c3occc3    		 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione
    47917 Y56
    CHEMBL5415114    		 1 C34 H36 N8 O2 InChI=1S/C34H36N8O2/c1-40
    (2)20-8-12-30(43)36-26-15
    -13-25(14-16-26)33(44)41-
    22-18-27(23-41)37-34-35-1
    9-17-28(38-34)31-29-11-6-
    7-21-42(29)39-32(31)24-9-
    4-3-5-10-24/h3-7,9-11,13-
    17,19,21,27H,8,12,18,20,2
    2-23H2,1-2H3,(H,36,43)(H,
    35,37,38)/t27-/m0/s1;
    HDSKLOGUAXMLMX-MHZLTWQESA-N    		 CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC(C2)Nc
    3nccc(n3)c4c5ccccn5nc4c6ccccc6; CN(C)CCC
    C(=O)Nc1ccc(cc1)C(=O)N2CC[C@@H](C2)Nc3nc
    cc(n3)c4c5ccccn5nc4c6ccccc6; CN(C)CCCC(=
    O)Nc1ccc(cc1)C(=O)N2CC[CH](C2)Nc3nccc(n3
    )c4c5ccccn5nc4c6ccccc6; CN(C)CCCC(=O)Nc1
    ccc(cc1)C(=O)N1CCC(C1)Nc1nccc(n1)c1c2ccc
    cn2nc1c1ccccc1    		 4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide
    47918 Y57 0 C17 H28 N2 O2 InChI=1S/C17H28N2O2/c1-14
    (2)19(12-7-6-10-16(18)17(
    20)21)13-11-15-8-4-3-5-9-
    15/h3-5,8-9,14,16H,6-7,10
    -13,18H2,1-2H3,(H,20,21)/
    t16-/m0/s1;
    XGCVHMMQJAIVRH-INIZCTEOSA-N    		 CC(C)N(CCCC[C@H](N)C(O)=O)CCc1ccccc1; CC
    (C)N(CCCC[C@@H](C(=O)O)N)CCc1ccccc1; C(C
    )(C)N(CCCCC(N)C(=O)O)CCc1ccccc1; CC(C)N(
    CCCCC(C(=O)O)N)CCc1ccccc1; CC(C)N(CCCC[C
    H](N)C(O)=O)CCc1ccccc1    		 N~6~-(2-phenylethyl)-N~6~-propan-2-yl-L-lysine
    47919 Y58
    CHEMBL5418180    		 1 C20 H27 N3 O9 S2 InChI=1S/C20H27N3O9S2/c24
    -7-10-14(26)13(23-6-12(21
    -22-23)33-9-4-2-1-3-5-9)1
    6(28)19(31-10)34-20-18(30
    )17(29)15(27)11(8-25)32-2
    0/h1-6,10-11,13-20,24-30H
    ,7-8H2/t10-,11-,13+,14+,1
    5-,16-,17+,18-,19+,20+/m1
    /s1;
    ROQDROPGJRNKKP-VTOAZQAJSA-N    		 OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH](
    [CH]2O)n3cc(Sc4ccccc4)nn3)[CH](O)[CH](O)
    [CH]1O; c1ccc(cc1)Sc2cn(nn2)[C@H]3[C@H](
    [C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H
    ]([C@@H]([C@H](O4)CO)O)O)O)CO)O; c1ccc(c
    c1)Sc2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)
    CO)O)O)O)CO)O; OC[C@H]1O[C@@H](S[C@@H]2O
    [C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(Sc4
    ccccc4)nn3)[C@H](O)[C@@H](O)[C@@H]1O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenylsulfanyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol
    47920 Y59 0 C22 H24 N7 O InChI=1S/C22H24N7O/c1-14-
    9-18(26-29-11-15(2)24-21(
    14)29)17-10-20(30)28-12-1
    6(3-4-19(28)25-17)27-8-7-
    23-22(13-27)5-6-22/h3-4,9
    -12,23H,5-8,13H2,1-2H3,(H
    ,25,30);
    WUBACWPUEMOWBL-UHFFFAOYSA-N    		 Cc1cc(nn2c1nc(c2)C)C3=CC(=O)[N]4=C(N3)C=
    CC(=C4)N5CCNC6(C5)CC6; Cc1cn2nc(cc(C)c2n
    1)C3=CC(=O)[n]4cc(ccc4N3)N5CCNC6(CC6)C5    		 7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{H}-pyrido[1,2-a]pyrimidin-4-one
    47921 Y5B 1 C28 H21 F6 N O3 S InChI=1S/C28H21F6NO3S/c29
    -27(30,31)26(36,28(32,33)
    34)23-15-17-24(18-16-23)3
    5(39(37,38)25-9-5-2-6-10-
    25)19-20-11-13-22(14-12-2
    0)21-7-3-1-4-8-21/h1-18,3
    6H,19H2;
    QNAWYCWKQPMYME-UHFFFAOYSA-N    		 OC(c1ccc(cc1)N(Cc2ccc(cc2)c3ccccc3)[S](=
    O)(=O)c4ccccc4)(C(F)(F)F)C(F)(F)F; O=S(=
    O)(N(Cc1ccc(cc1)c1ccccc1)c1ccc(cc1)C(O)(
    C(F)(F)F)C(F)(F)F)c1ccccc1; c1ccc(cc1)c2
    ccc(cc2)CN(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)
    F)O)S(=O)(=O)c4ccccc4    		 N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
    47922 Y5C 2 C17 H17 F N4 O3 InChI=1S/C17H17FN4O3/c18-
    12-9-10(4-5-11(12)16(24)2
    5)3-1-2-7-22-8-6-13-14(22
    )15(23)21-17(19)20-13/h4-
    6,8-9H,1-3,7H2,(H,24,25)(
    H3,19,20,21,23);
    MKEZEFIAXUENAX-UHFFFAOYSA-N    		 NC1=Nc2ccn(CCCCc3ccc(C(O)=O)c(F)c3)c2C(=
    O)N1; c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)
    N)F)C(=O)O; O=C(O)c1ccc(cc1F)CCCCn1ccc2N
    =C(N)NC(=O)c21    		 4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid
    47923 Y5D 1 C28 H32 F N9 O2 S InChI=1S/C28H32FN9O2S/c1-
    3-41(39,40)37-17-28(18-37
    ,9-10-30)38-16-20(15-32-3
    8)25-23-6-11-31-26(23)35-
    27(34-25)33-21-4-5-22(24(
    29)14-21)19-7-12-36(2)13-
    8-19/h4-6,11,14-16,19H,3,
    7-9,12-13,17-18H2,1-2H3,(
    H2,31,33,34,35);
    KODVAIZRONHLFN-UHFFFAOYSA-N    		 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc
    [nH]c4nc(n3)Nc5ccc(c(c5)F)C6CCN(CC6)C; C
    C[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(
    Nc4ccc(C5CCN(C)CC5)c(F)c4)nc6[nH]ccc36;
    c5c(c4c1c(ncc1)nc(Nc3ccc(C2CCN(C)CC2)c(c
    3)F)n4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N    		 {1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
    47924 Y5E
    CHEMBL511
    DB06691
    ZINC000019144216    		 1 C17 H23 N3 O InChI=1S/C17H23N3O/c1-19(
    2)12-13-20(17-6-4-5-11-18
    -17)14-15-7-9-16(21-3)10-
    8-15/h4-11H,12-14H2,1-3H3;
    YECBIJXISLIIDS-UHFFFAOYSA-N    		 COc1ccc(CN(CCN(C)C)c2ccccn2)cc1; CN(C)CC
    N(Cc1ccc(cc1)OC)c2ccccn2    		 mepyramine;
    ~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine
    47925 Y5F 1 C13 H7 Cl N4 O3 InChI=1S/C13H7ClN4O3/c14-
    12-2-1-10(18(20)21)4-11(1
    2)13(19)17-9-3-8(5-15)6-1
    6-7-9/h1-4,6-7H,(H,17,19);
    QDJGFGPMRNZDNJ-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cncc(c
    2)C#N; O=C(Nc1cc(cnc1)C#N)c1cc(ccc1Cl)[N
    +]([O-])=O; c1cc(c(cc1[N+](=O)[O-])C(=O)
    Nc2cc(cnc2)C#N)Cl    		 2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide
    47926 Y5G 1 C28 H33 N9 O2 S InChI=1S/C28H33N9O2S/c1-3
    -40(38,39)36-18-28(19-36,
    11-12-29)37-17-22(16-31-3
    7)25-24-8-13-30-26(24)34-
    27(33-25)32-23-6-4-20(5-7
    -23)21-9-14-35(2)15-10-21
    /h4-8,13,16-17,21H,3,9-11
    ,14-15,18-19H2,1-2H3,(H2,
    30,32,33,34);
    VEXRNZJDEGTDGD-UHFFFAOYSA-N    		 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc
    [nH]c4nc(n3)Nc5ccc(cc5)C6CCN(CC6)C; CC[S
    ](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4
    ccc(cc4)C5CCN(C)CC5)nc6[nH]ccc36; c5c(c3
    c4c(nc(Nc2ccc(C1CCN(C)CC1)cc2)n3)ncc4)cn
    n5C6(CN(C6)S(CC)(=O)=O)CC#N    		 {1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
    47927 Y5H
    CHEMBL4294106
    ZINC000082874039    		 1 C22 H28 Cl N4 O3 S InChI=1S/C22H28ClN4O3S/c1
    -27(2,3)11-5-10-26-21(28)
    17-14-6-4-9-25(14)19(18(1
    7)22(26)29)13-12-30-20(24
    -13)15-7-8-16(23)31-15/h7
    -8,12,14,17-19H,4-6,9-11H
    2,1-3H3/q+1/t14-,17-,18-,
    19-/m0/s1;
    JCNHSXPHCSYYCR-QZHFEQFPSA-N    		 C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@
    @]3[C@H]([C@H]2C1=O)c4coc(n4)c5ccc(s5)Cl
    ; C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O
    )c4coc(n4)c5ccc(s5)Cl; C[N+](C)(C)CCCN1C
    (=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c
    4coc(n4)c5sc(Cl)cc5; C[N+](C)(C)CCCN1C(=
    O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4coc(n4
    )c5sc(Cl)cc5    		 3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM
    47928 Y5I 1 C21 H20 F2 N2 O4 S InChI=1S/C21H20F2N2O4S/c1
    -13-24-25-21(30-13)15-4-7
    -19(18(23)11-15)29-10-2-9
    -28-16-6-3-14(17(22)12-16
    )5-8-20(26)27/h3-4,6-7,11
    -12H,2,5,8-10H2,1H3,(H,26
    ,27);
    GKRRPRIZEADZRR-UHFFFAOYSA-N    		 Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F
    )CCC(=O)O; Cc1sc(nn1)c2ccc(OCCCOc3ccc(CC
    C(O)=O)c(F)c3)c(F)c2    		 3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid
    47929 Y5J
    CHEMBL4876166    		 2 C15 H11 Cl N4 O3 InChI=1S/C15H11ClN4O3/c1-
    22-8-2-3-11-10(6-8)17-12(
    21)7-20(11)14-13-9(4-5-23
    -13)18-15(16)19-14/h2-6H,
    7H2,1H3,(H,17,21);
    CIWSQRPJOUYPNZ-UHFFFAOYSA-N    		 COc1ccc2c(c1)NC(=O)CN2c3c4c(cco4)nc(n3)C
    l; c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)O
    C)occ4; COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc
    4ccoc34    		 4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    47930 Y5L
    CHEMBL4879163    		 2 C16 H15 Cl N4 O2 InChI=1S/C16H15ClN4O2/c1-
    23-9-5-6-13-12(7-9)18-14(
    22)8-21(13)15-10-3-2-4-11
    (10)19-16(17)20-15/h5-7H,
    2-4,8H2,1H3,(H,18,22);
    JFFNCFQJSOVJEN-UHFFFAOYSA-N    		 COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4CCCc34;
    COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)Cl)CC
    C4; c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)
    OC)CCC4    		 4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    47931 Y5M
    CHEMBL4855608    		 2 C17 H18 N4 O2 InChI=1S/C17H18N4O2/c1-10
    -18-13-5-3-4-12(13)17(19-
    10)21-9-16(22)20-14-8-11(
    23-2)6-7-15(14)21/h6-8H,3
    -5,9H2,1-2H3,(H,20,22);
    UEPKZTFWZFQXML-UHFFFAOYSA-N    		 Cc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2
    ; Cc1nc4c(c(n1)N3c2ccc(cc2NC(C3)=O)OC)CC
    C4; COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4CCCc
    34    		 7-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydroquinoxalin-2(1H)-one
    47932 Y5N 16 C19 H16 Cl2 N2 InChI=1S/C19H16Cl2N2/c20-
    16-7-4-8-17(12-16)23-18(1
    1-14-5-2-1-3-6-14)15-9-10
    -19(21)22-13-15/h1-10,12-
    13,18,23H,11H2/t18-/m0/s1;
    FPQMXEJXTNDYME-SFHVURJKSA-N    		 c1ccc(cc1)CC(c2ccc(nc2)Cl)Nc3cccc(c3)Cl;
    Clc1cccc(N[CH](Cc2ccccc2)c3ccc(Cl)nc3)c
    1; Clc1cccc(N[C@@H](Cc2ccccc2)c3ccc(Cl)n
    c3)c1; c1ccc(cc1)C[C@@H](c2ccc(nc2)Cl)Nc
    3cccc(c3)Cl    		 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline
    47933 Y5O 1 C13 H7 Cl N4 O3 InChI=1S/C13H7ClN4O3/c14-
    12-4-3-10(18(20)21)5-11(1
    2)13(19)17-9-2-1-8(6-15)1
    6-7-9/h1-5,7H,(H,17,19);
    GGFOYRUYCGALNH-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(nc
    2)C#N; N#Cc1ccc(NC(=O)c2cc(ccc2Cl)[N+]([
    O-])=O)cn1; c1cc(c(cc1[N+](=O)[O-])C(=O)
    Nc2ccc(nc2)C#N)Cl    		 2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide
    47934 Y5P
    ZINC000263621338    		 0 C9 H15 N2 O7 P InChI=1S/C9H15N2O7P/c12-7
    -6(4-17-19(14,15)16)18-9(
    8(7)13)11-3-1-2-10-5-11/h
    1,3,5-9,12-13H,2,4H2,(H2,
    14,15,16)/t6-,7-,8-,9-/m1
    /s1;
    ZGXCQKJYIKURPN-FNCVBFRFSA-N    		 C1C=CN(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O;
    C1C=CN(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2
    )COP(=O)(O)O)O)O; O[CH]1[CH](O)[CH](O[CH
    ]1CO[P](O)(O)=O)N2C=CCN=C2; O=P(O)(O)OCC
    2OC(N1C=NCC=C1)C(O)C2O; O[C@H]1[C@@H](O)
    [C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CCN=C2    		 1-(5-O-phosphono-beta-D-ribofuranosyl)-1,4-dihydropyrimidine;
    PYRIMIDINE RIBOSIDE-5'-MONOPHOSPHATE
    47935 Y5Q 1 C48 H61 Cl2 N9 O9 S2 InChI=1S/C48H61Cl2N9O9S2/
    c1-7-32-24-57(46(63)40-10
    -8-9-39(32)59(40)70(65,66
    )37-20-34(49)19-35(50)21-
    37)30(3)38-26-56(55-54-38
    )15-16-67-17-18-68-27-42(
    61)53-44(48(4,5)6)47(64)5
    8-25-36(60)22-41(58)45(62
    )51-23-31-11-13-33(14-12-
    31)43-29(2)52-28-69-43/h7
    ,11-14,19-21,26,28,30,32,
    36,39-41,44,60H,1,8-10,15
    -18,22-25,27H2,2-6H3,(H,5
    1,62)(H,53,61)/t30-,32-,3
    6+,39+,40-,41-,44+/m0/s1;
    MFMLZZDFONRVIU-SNTVEAOZSA-N    		 C[CH](N1C[CH](C=C)[CH]2CCC[CH](N2[S](=O)
    (=O)c3cc(Cl)cc(Cl)c3)C1=O)c4cn(CCOCCOCC(
    =O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6c
    cc(cc6)c7scnc7C)C(C)(C)C)nn4; Cc1c(scn1)
    c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[
    C@H](C(C)(C)C)NC(=O)COCCOCCn4cc(nn4)[C@H
    ](C)N5C[C@@H]([C@H]6CCC[C@@H](C5=O)N6S(=
    O)(=O)c7cc(cc(c7)Cl)Cl)C=C)O; C[C@H](N1C
    [C@H](C=C)[C@H]2CCC[C@H](N2[S](=O)(=O)c3
    cc(Cl)cc(Cl)c3)C1=O)c4cn(CCOCCOCC(=O)N[C
    @H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(
    cc6)c7scnc7C)C(C)(C)C)nn4; Cc1c(scn1)c2c
    cc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC
    (=O)COCCOCCn4cc(nn4)C(C)N5CC(C6CCCC(C5=O
    )N6S(=O)(=O)c7cc(cc(c7)Cl)Cl)C=C)O    		 (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[4-[(1~{S})-1-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    47936 Y5R
    CHEMBL1172
    DB00967
    ZINC000000001261    		 1 C19 H19 Cl N2 InChI=1S/C19H19ClN2/c20-1
    6-5-6-17-15(12-16)4-3-14-
    2-1-9-22-19(14)18(17)13-7
    -10-21-11-8-13/h1-2,5-6,9
    ,12,21H,3-4,7-8,10-11H2;
    JAUOIFJMECXRGI-UHFFFAOYSA-N    		 c1cc2c(nc1)C(=C3CCNCC3)c4ccc(cc4CC2)Cl;
    Clc1ccc2c(CCc3cccnc3C2=C4CCNCC4)c1    		 desloratadine;
    13-chloranyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
    47937 Y5S 2 C24 H41 N3 O8 S InChI=1S/C24H41N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h14-20,23,30H,3-13H2
    ,1-2H3,(H,25,28)(H,26,29)
    (H,27,31)(H,32,33,34)/t15
    -,16+,17-,18-,19-,20-,23-
    /m0/s1;
    PGYROSRJIVXTOE-LZHMTVEHSA-N    		 CC(CC(C(=O)NC(C(O)S(=O)(=O)O)CC1CCNC1=O)
    NC(OCC3CC2CCCC(C2)C3)=O)C; CC(C)C[C@H](N
    C(=O)OC[C@H]1C[C@H]2CCC[C@H](C2)C1)C(=O)
    N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(
    =O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O)NC(=O)OCC2CC3CCCC(C3)C2; CC(C)C
    [CH](NC(=O)OC[CH]1C[CH]2CCC[CH](C2)C1)C(
    =O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)
    =O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC
    NC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC2C[C@
    @H]3CCC[C@@H](C3)C2    		 (1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    47938 Y5T 1 C13 H10 Cl N3 O3 InChI=1S/C13H10ClN3O3/c1-
    8-6-9(4-5-15-8)16-13(18)1
    1-7-10(17(19)20)2-3-12(11
    )14/h2-7H,1H3,(H,15,16,18
    );
    SQONBECQQLGCLE-UHFFFAOYSA-N    		 Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn
    1; Cc1cc(ccn1)NC(=O)c2cc(ccc2Cl)[N+](=O)
    [O-]    		 2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide
    47939 Y5U 0 C20 H16 N8 Se InChI=1S/C20H16N8Se/c21-1
    7(22)9-1-3-11-13(7-9)27-1
    9(25-11)15-5-6-16(29-15)2
    0-26-12-4-2-10(18(23)24)8
    -14(12)28-20/h1-8H,(H3,21
    ,22)(H3,23,24)(H,25,27)(H
    ,26,28);
    NXECULIQZLOKFU-UHFFFAOYSA-N    		 N=C(N)c1ccc2nc([NH]c2c1)c1ccc([se]1)c1[N
    H]c2cc(ccc2n1)C(=N)N; c1cc2c(cc1C(=N)N)[
    nH]c(n2)c3ccc([se]3)c4[nH]c5cc(ccc5n4)C(
    =N)N; [H]/N=C(\N)/c1cc2[nH]c(nc2cc1)c3[s
    e]c(cc3)c4nc5c([nH]4)cc(cc5)/C(=N\[H])/N
    ; NC(=N)c1ccc2nc([nH]c2c1)c3[se]c(cc3)c4
    [nH]c5cc(ccc5n4)C(N)=N    		 (2M,2'M)-2,2'-(selenophene-2,5-diyl)di(1H-benzimidazole-6-carboximidamide)
    47940 Y5V 2 C21 H21 N3 O5 InChI=1S/C21H21N3O5/c1-12
    -5-3-4-6-14(12)19-23-17(1
    8(26)21(28)24-19)20(27)22
    -10-9-13-7-8-15(25)16(11-
    13)29-2/h3-8,11,25-26H,9-
    10H2,1-2H3,(H,22,27)(H,23
    ,24,28);
    KEGVYPYJMJWBAI-UHFFFAOYSA-N    		 Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3cc
    c(c(c3)OC)O; COc1cc(CCNC(=O)C2=C(O)C(=O)
    NC(=N2)c3ccccc3C)ccc1O; c1ccc(c(c1)C2=NC
    (=C(C(N2)=O)O)C(NCCc3cc(c(cc3)O)OC)=O)C    		 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
    47941 Y5X
    ZINC000140002228    		 1 C12 H7 Cl F N3 O3 InChI=1S/C12H7ClFN3O3/c13
    -11-2-1-9(17(19)20)4-10(1
    1)12(18)16-8-3-7(14)5-15-
    6-8/h1-6H,(H,16,18);
    YYVSYARVIWSRBD-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2cc(cnc2)F
    )Cl; O=C(Nc1cc(F)cnc1)c1cc(ccc1Cl)[N+]([
    O-])=O; [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)N
    c2cncc(F)c2    		 2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide
    47942 Y5Y
    CHEMBL4853960    		 1 C20 H24 N8 O InChI=1S/C20H24N8O/c1-3-2
    8-18(14-8-21-12(2)22-9-14
    )26-16-17(23-11-24-19(16)
    28)25-15-6-7-27(10-15)20(
    29)13-4-5-13/h8-9,11,13,1
    5H,3-7,10H2,1-2H3,(H,23,2
    4,25)/t15-/m0/s1;
    DADGJAZOHPBTCZ-HNNXBMFYSA-N    		 CCn1c2c(c(ncn2)N[C@H]3CCN(C3)C(=O)C4CC4)
    nc1c5cnc(nc5)C; CCn1c2c(c(ncn2)NC3CCN(C3
    )C(=O)C4CC4)nc1c5cnc(nc5)C; CCn1c2ncnc(N
    [CH]3CCN(C3)C(=O)C4CC4)c2nc1c5cnc(C)nc5;
    CCn1c2ncnc(N[C@H]3CCN(C3)C(=O)C4CC4)c2n
    c1c5cnc(C)nc5; CCn4c(nc1c4ncnc1NC3CCN(C(
    C2CC2)=O)C3)c5cnc(nc5)C    		 cyclopropyl[(3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}pyrrolidin-1-yl]methanone
    47943 Y5Z 2 C27 H31 F N6 O9 InChI=1S/C27H31FN6O9/c28-
    16-13-14(3-1-2-11-34-12-1
    0-17-22(34)24(39)33-27(29
    )32-17)4-5-15(16)23(38)31
    -19(26(42)43)6-8-20(35)30
    -18(25(40)41)7-9-21(36)37
    /h4-5,10,12-13,18-19H,1-3
    ,6-9,11H2,(H,30,35)(H,31,
    38)(H,36,37)(H,40,41)(H,4
    2,43)(H3,29,32,33,39)/t18
    -,19-/m0/s1;
    HMMICCIWWRSKPK-OALUTQOASA-N    		 NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[CH](C
    CC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)c2C(=
    O)N1; O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)c
    1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21)C(=O
    )O; c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)
    F)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O
    )O; c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)
    F)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C
    (=O)O)C(=O)O; NC1=Nc2ccn(CCCCc3ccc(c(F)c
    3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C
    (O)=O)C(O)=O)c2C(=O)N1    		 N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-gamma-glutamyl-L-glutamic acid
    47944 Y60
    CHEMBL251643
    ZINC000000057206    		 1 C13 H18 Cl N O InChI=1S/C13H18ClNO/c1-9(
    15-13(2,3)4)12(16)10-6-5-
    7-11(14)8-10/h5-9,15H,1-4
    H3/t9-/m1/s1;
    SNPPWIUOZRMYNY-SECBINFHSA-N    		 C[CH](NC(C)(C)C)C(=O)c1cccc(Cl)c1; C[C@@
    H](NC(C)(C)C)C(=O)c1cccc(Cl)c1; CC(C(=O)
    c1cccc(c1)Cl)NC(C)(C)C; C[C@H](C(=O)c1cc
    cc(c1)Cl)NC(C)(C)C    		 (2~{R})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one
    47945 Y61
    CHEMBL5085659    		 2 C26 H30 N4 O2 S InChI=1S/C26H30N4O2S/c1-1
    6-7-8-21(30-22-13-27-14-2
    2)12-24(16)26(32)29-17(2)
    19-5-4-6-20(11-19)25-10-9
    -23(33-25)15-28-18(3)31/h
    4-12,17,22,27,30H,13-15H2
    ,1-3H3,(H,28,31)(H,29,32)
    /t17-/m1/s1;
    XOTUFJPCITWJHW-QGZVFWFLSA-N    		 Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)C
    NC(=O)C)NC4CNC4; C[CH](NC(=O)c1cc(NC2CNC
    2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4; Cc1
    ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)
    CNC(=O)C)NC4CNC4; C[C@@H](NC(=O)c1cc(NC2
    CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4;
    N(C(c1cc(ccc1C)NC2CNC2)=O)C(c3cc(ccc3)c4
    sc(cc4)CNC(C)=O)C    		 N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
    47946 Y62 1 C13 H7 Cl N4 O3 InChI=1S/C13H7ClN4O3/c14-
    11-3-2-9(18(20)21)5-10(11
    )13(19)17-12-4-1-8(6-15)7
    -16-12/h1-5,7H,(H,16,17,1
    9);
    WLQNMMZWQLFUOW-UHFFFAOYSA-N    		 O=C(Nc1ccc(cn1)C#N)c1cc(ccc1Cl)[N+]([O-]
    )=O; c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(
    cn2)C#N)Cl; [O-][N+](=O)c1ccc(Cl)c(c1)C(
    =O)Nc2ccc(cn2)C#N    		 2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide
    47947 Y63 2 C37 H37 F N6 O4 InChI=1S/C37H37FN6O4/c1-2
    -23-7-3-8-24-9-4-10-27(31
    (23)24)33-32(38)34-28(19-
    39-33)35(41-36(40-34)48-2
    2-37-15-5-17-43(37)18-6-1
    6-37)42-20-25-11-12-26(21
    -42)44(25)29(45)13-14-30(
    46)47/h1,3-4,7-10,19,25-2
    6H,5-6,11-18,20-22H2,(H,4
    6,47)/t25-,26+;
    GUVKCXDNOZPYFC-WMPKNSHKSA-N    		 OC(=O)CCC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC
    C45CCCN4CCC5)nc6c(F)c(ncc36)c7cccc8cccc(
    C#C)c78; C#Cc1cccc2c1c(ccc2)c3c(c4c(cn3)
    c(nc(n4)OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H]
    (C7)N8C(=O)CCC(=O)O)F; OC(=O)CCC(=O)N1[C
    @@H]2CC[C@H]1CN(C2)c3nc(OCC45CCCN4CCC5)n
    c6c(F)c(ncc36)c7cccc8cccc(C#C)c78; C#Cc1
    cccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56C
    CCN5CCC6)N7CC8CCC(C7)N8C(=O)CCC(=O)O)F;
    O=C(O)CCC(=O)N1C2CCC1CN(C2)c1nc(nc2c(F)c
    (ncc21)c1cccc2cccc(C#C)c21)OCC12CCCN2CCC
    1    		 4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid
    47948 Y64 2 C24 H39 N3 O8 S InChI=1S/C24H39N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h3-4,14-20,23,30H,5-
    13H2,1-2H3,(H,25,28)(H,26
    ,29)(H,27,31)(H,32,33,34)
    /t15-,16+,17-,18-,19-,20-
    ,23-/m0/s1;
    ZIWRGXZFSGDQST-LZHMTVEHSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C
    1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S]
    (O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1C[
    C@@H]2CC=C[C@H](C1)C2)C(=O)N[C@@H](C[C@@
    H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O; CC(C)C
    [C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)
    S(=O)(=O)O)NC(=O)OC[C@@H]2C[C@@H]3CC=C[C
    @@H](C3)C2; CC(C)CC(C(=O)NC(CC1CCNC1=O)C
    (O)S(=O)(=O)O)NC(=O)OCC2CC3CC=CC(C3)C2    		 (1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    47949 Y65 4 C21 H30 N8 O15 P2 InChI=1S/C21H30N8O15P2/c2
    2-9(21(34)35)1-8-2-28(6-2
    6-8)19-15(32)13(30)10(42-
    19)3-40-45(36,37)44-46(38
    ,39)41-4-11-14(31)16(33)2
    0(43-11)29-7-27-12-17(23)
    24-5-25-18(12)29/h2,5-7,9
    -11,13-16,19-20,30-33H,1,
    3-4,22H2,(H,34,35)(H,36,3
    7)(H,38,39)(H2,23,24,25)/
    t9-,10+,11+,13+,14+,15+,1
    6+,19+,20+/m0/s1;
    NPNIPERJQFLOGA-KQRTYHPUSA-N    		 c1c(ncn1C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC
    C3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)CC(C(=
    O)O)N; N[CH](Cc1cn(cn1)[CH]2O[CH](CO[P](
    O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH
    ]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)C(O)=
    O; N[C@@H](Cc1cn(cn1)[C@@H]2O[C@H](CO[P]
    (O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O
    )[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H
    ]2O)C(O)=O; c1c(ncn1[C@H]2[C@@H]([C@@H](
    [C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@
    H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)
    O)C[C@@H](C(=O)O)N    		 (2~{S})-3-[1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]imidazol-4-yl]-2-azanyl-propanoic acid
    47950 Y66 1 C40 H46 N12 O17 P2 S InChI=1S/C40H46N12O17P2S/
    c1-16-8-22-23(9-17(16)2)5
    2-27(55)10-21(19-4-6-20(7
    -5-19)34(59)45-39-49-48-1
    8(3)72-39)40(52)36(46-38(
    61)47-37(40)60)50(22)11-2
    4(53)29(56)25(54)12-66-70
    (62,63)69-71(64,65)67-13-
    26-30(57)31(58)35(68-26)5
    1-15-44-28-32(41)42-14-43
    -33(28)51/h4-9,14-15,21,2
    4-27,29-31,35,53-58H,10-1
    3H2,1-3H3,(H,62,63)(H,64,
    65)(H2,41,42,43)(H,45,49,
    59)(H,47,60,61)/t21-,24+,
    25-,26+,27+,29+,30+,31+,3
    5+,40-/m0/s1;
    SKBAOTRWYXLZLI-ONKGDOPGSA-N    		 Cc1sc(NC(=O)c2ccc(cc2)[C@@H]3C[C@@H](O)N
    4c5cc(C)c(C)cc5N(C[C@@H](O)[C@@H](O)[C@@
    H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@
    H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)C9=
    NC(=O)NC(=O)[C@@]349)nn1; Cc1cc2c(cc1C)N
    3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)
    (O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)
    O)O)O)O)O)c8ccc(cc8)C(=O)Nc9nnc(s9)C)O;
    Cc1cc2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)
    NC(=O)N=C4N2C[C@H]([C@H]([C@H](COP(=O)(O
    )OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5
    )n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)C(=O
    )Nc9nnc(s9)C)O; Cc1nnc(NC(=O)c2ccc(cc2)C
    2CC(O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP
    (=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)
    C(O)C4O)C4=NC(=O)NC(=O)C432)s1; Cc1sc(NC
    (=O)c2ccc(cc2)[CH]3C[CH](O)N4c5cc(C)c(C)
    cc5N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O
    [P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7c
    nc8c(N)ncnc78)C9=NC(=O)NC(=O)[C]349)nn1    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4R)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
    47951 Y67
    CHEMBL5081793    		 1 C26 H20 Cl N5 O2 InChI=1S/C26H20ClN5O2/c27
    -20-6-3-5-18(15-20)16-31(
    25(33)17-32-24-9-2-1-8-23
    (24)29-30-32)21-12-10-19(
    11-13-21)22-7-4-14-28-26(
    22)34/h1-15H,16-17H2,(H,2
    8,34);
    OMFBUEFMMHUWOX-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2CC(=O)N(Cc3cccc(c3)Cl)c4c
    cc(cc4)C5=CC=CNC5=O; Clc1cccc(CN(C(=O)Cn
    2nnc3ccccc23)c4ccc(cc4)C5=CC=CNC5=O)c1    		 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide
    47952 Y68
    CHEMBL5939943    		 1 C22 H19 Cl F3 N5 O4 InChI=1S/C22H19ClF3N5O4/c
    23-16-3-12(4-17(6-16)35-2
    2(24,25)26)11-34-21(33)31
    -9-14-7-30(8-15(14)10-31)
    20(32)13-1-2-18-19(5-13)2
    8-29-27-18/h1-6,14-15H,7-
    11H2,(H,27,28,29);
    SVROMCXBWOMGJP-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)OCc5cc
    (cc(c5)Cl)OC(F)(F)F)nn[nH]2; FC(F)(F)Oc1
    cc(Cl)cc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O
    )c4ccc5[nH]nnc5c4)c1; FC(F)(F)Oc1cc(cc(C
    l)c1)COC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[N
    H]c2cc1; FC(F)(F)Oc1cc(Cl)cc(COC(=O)N2C[
    C@@H]3CN(C[C@@H]3C2)C(=O)c4ccc5[nH]nnc5c
    4)c1; c1cc2c(cc1C(=O)N3C[C@@H]4CN(C[C@@H
    ]4C3)C(=O)OCc5cc(cc(c5)Cl)OC(F)(F)F)nn[n
    H]2    		 [3-chloro-5-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    47953 Y69
    ZINC000215991936    		 2 C17 H34 O4 InChI=1S/C17H34O4/c1-2-19
    -14-15-21-17-16-20-13-11-
    9-7-5-3-4-6-8-10-12-18/h1
    2H,2-11,13-17H2,1H3;
    FUVMRIQNBOWRMW-UHFFFAOYSA-N    		 CCOCCOCCOCCCCCCCCCCC=O; O=CCCCCCCCCCCOCC
    OCCOCC    		 11-[2-(2-ethoxyethoxy)ethoxy]undecanal
    47954 Y6A
    CHEMBL5092270    		 2 C22 H18 N6 O S InChI=1S/C22H18N6OS/c29-2
    2(14-28-21-4-2-1-3-20(21)
    25-26-28)27(13-16-9-10-30
    -15-16)19-7-5-17(6-8-19)1
    8-11-23-24-12-18/h1-12,15
    H,13-14H2,(H,23,24);
    PYVQFTGANJRGEP-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc
    4)c5c[nH]nc5; O=C(Cn1nnc2ccccc12)N(Cc3cs
    cc3)c4ccc(cc4)c5c[nH]nc5    		 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide
    47955 Y6C 4 C16 H11 N3 O3 InChI=1S/C16H11N3O3/c20-1
    3(5-6-14(21)22)19-12-9-10
    -3-1-7-17-15(10)16-11(12)
    4-2-8-18-16/h1-9H,(H,19,2
    0)(H,21,22)/b6-5-;
    TVPGTODVJPAAAB-WAYWQWQTSA-N    		 OC(=O)\C=C/C(=O)Nc1cc2cccnc2c3ncccc13; O
    C(=O)C=CC(=O)Nc1cc2cccnc2c3ncccc13; c1cc
    2cc(c3cccnc3c2nc1)NC(=O)C=CC(=O)O    		 4-oxidanylidene-4-(1,10-phenanthrolin-5-ylamino)but-2-enoic acid
    47956 Y6D
    CHEMBL2442056
    ZINC000096940052    		 1 C24 H19 N5 O S InChI=1S/C24H19N5OS/c30-2
    4(16-29-23-6-2-1-5-22(23)
    26-27-29)28(15-18-11-13-3
    1-17-18)21-9-7-19(8-10-21
    )20-4-3-12-25-14-20/h1-14
    ,17H,15-16H2;
    LHBIUOYHJIXRST-UHFFFAOYSA-N    		 O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)
    c5cccnc5; c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc
    3)c4ccc(cc4)c5cccnc5    		 2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide
    47957 Y6E
    CHEMBL4206272    		 1 C25 H23 F N4 O3 S InChI=1S/C25H23FN4O3S/c1-
    34(32,33)30-12-10-29(11-1
    3-30)24(31)21-15-28-22-7-
    6-19(26)14-20(22)23(21)17
    -2-4-18(5-3-17)25(16-27)8
    -9-25/h2-7,14-15H,8-13H2,
    1H3;
    WIXZFNIBMHEUJH-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(cc3c2
    c4ccc(cc4)C5(CC5)C#N)F; O=S(C)(=O)N1CCN(
    CC1)C(=O)c1cnc2ccc(F)cc2c1c1ccc(cc1)C1(C
    #N)CC1; C[S](=O)(=O)N1CCN(CC1)C(=O)c2cnc
    3ccc(F)cc3c2c4ccc(cc4)C5(CC5)C#N    		 1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile
    47958 Y6F
    CHEMBL1198449
    ZINC000003001461    		 1 C21 H25 N3 O2 S2 InChI=1S/C21H25N3O2S2/c1-
    5-24(6-2)28(25,26)19-11-8
    -17(9-12-19)20-14-27-21(2
    3-20)22-18-10-7-15(3)16(4
    )13-18/h7-14H,5-6H2,1-4H3
    ,(H,22,23);
    CFAYJTHICHSZHC-UHFFFAOYSA-N    		 CCN(CC)S(=O)(=O)c1ccc(cc1)c1csc(Nc2ccc(C
    )c(C)c2)n1; CCN(CC)S(=O)(=O)c1ccc(cc1)c2
    csc(n2)Nc3ccc(c(c3)C)C; CCN(CC)[S](=O)(=
    O)c1ccc(cc1)c2csc(Nc3ccc(C)c(C)c3)n2    		 MMV009108;
    4-[2-(3,4-dimethylanilino)-1,3-thiazol-4-yl]-N,N-diethylbenzene-1-sulfonamide
    47959 Y6G
    CHEMBL5092107    		 3 C22 H18 N6 O S InChI=1S/C22H18N6OS/c29-2
    2(13-28-21-4-2-1-3-19(21)
    25-26-28)27(12-16-9-10-30
    -14-16)18-7-5-17(6-8-18)2
    0-11-23-15-24-20/h1-11,14
    -15H,12-13H2,(H,23,24);
    XZJQABWECIWHRU-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc
    4)c5c[nH]cn5; O=C(Cn1nnc2ccccc12)N(Cc3cs
    cc3)c4ccc(cc4)c5c[nH]cn5    		 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide
    47960 Y6H 10 C25 H33 N O5 InChI=1S/C25H33NO5/c1-23(
    2,3)25(30-15-24(4,5)16-31
    -25)19-10-7-17(8-11-19)14
    -26-20-12-9-18(22(27)28)1
    3-21(20)29-6/h7-13,26H,14
    -16H2,1-6H3,(H,27,28);
    CZSPKEVHLRWAFC-UHFFFAOYSA-N    		 CC1(COC(OC1)(c2ccc(cc2)CNc3ccc(cc3OC)C(=
    O)O)C(C)(C)C)C; CC1(C)COC(OC1)(c1ccc(CNc
    2ccc(cc2OC)C(=O)O)cc1)C(C)(C)C; COc1cc(c
    cc1NCc2ccc(cc2)C3(OCC(C)(C)CO3)C(C)(C)C)
    C(O)=O    		 4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid
    47961 Y6I
    CHEMBL5982935    		 1 C22 H21 F4 N7 O4 InChI=1S/C22H21F4N7O4/c23
    -15-9-13(1-2-19(15)37-22(
    24,25)26)12-36-21(35)31-5
    -3-14-10-17(29-33(14)8-7-
    31)20(34)32-6-4-16-18(11-
    32)28-30-27-16/h1-2,9-10H
    ,3-8,11-12H2,(H,27,28,30);
    VKVXAFZJLAELDA-UHFFFAOYSA-N    		 Fc1cc(COC(=O)N2CCn3nc(cc3CC2)C(=O)N4CCc5
    [nH]nnc5C4)ccc1OC(F)(F)F; FC(F)(F)Oc1ccc
    (cc1F)COC(=O)N1CCc2cc(nn2CC1)C(=O)N1CCc2
    [NH]nnc2C1; c1cc(c(cc1COC(=O)N2CCc3cc(nn
    3CC2)C(=O)N4CCc5c(nn[nH]5)C4)F)OC(F)(F)F    		 [3-fluoro-4-(trifluoromethoxy)phenyl]methyl (9R)-2-(1,4,6,7-tetrahydro-5H-[1,2,3]triazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydro-6H-pyrazolo[1,5-d][1,4]diazepine-6-carboxylate
    47962 Y6J
    CHEMBL2442081    		 3 C23 H21 N5 O2 S InChI=1S/C23H21N5O2S/c29-
    22(14-28-21-4-2-1-3-20(21
    )25-26-28)27(13-16-11-12-
    31-15-16)19-9-7-18(8-10-1
    9)24-23(30)17-5-6-17/h1-4
    ,7-12,15,17H,5-6,13-14H2,
    (H,24,30);
    OCKMJWOFMCSMEX-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc
    4)NC(=O)C5CC5; O=C(Cn1nnc2ccccc12)N(Cc3c
    scc3)c4ccc(NC(=O)C5CC5)cc4    		 ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
    47963 Y6K 1 C16 H22 O5 InChI=1S/C16H22O5/c1-9-6-
    16(14(19)20-5)7-10(9)12(1
    7)11(8-16)13(18)21-15(2,3
    )4/h10-11H,1,6-8H2,2-5H3/
    t10-,11-,16+/m1/s1;
    ILHZGEBKECHEND-UVWXRNBGSA-N    		 CC(C)(C)OC(=O)[C@@H]1C[C@]2(C[C@@H](C1=O
    )C(=C)C2)C(=O)OC; COC(=O)[C]12C[CH](C(=C
    )C1)C(=O)[CH](C2)C(=O)OC(C)(C)C; CC(C)(C
    )OC(=O)C1CC2(CC(C1=O)C(=C)C2)C(=O)OC; CO
    C(=O)[C@]12C[C@H](C(=C)C1)C(=O)[C@@H](C2
    )C(=O)OC(C)(C)C    		 ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
    47964 Y6L 2 C26 H27 F N4 O4 InChI=1S/C26H27FN4O4/c1-2
    6(2,28)17-13-20(15-4-7-18
    (27)8-5-15)29-21(14-17)25
    (33)31-30-24(32)16-6-11-2
    2(23(12-16)34-3)35-19-9-1
    0-19/h4-8,11-14,19H,9-10,
    28H2,1-3H3,(H,30,32)(H,31
    ,33);
    RLLFSRLPEMDZNU-UHFFFAOYSA-N    		 CC(C)(c1cc(nc(c1)C(=O)NNC(=O)c2ccc(c(c2)
    OC)OC3CC3)c4ccc(cc4)F)N; COc1cc(ccc1OC2C
    C2)C(=O)NNC(=O)c3cc(cc(n3)c4ccc(F)cc4)C(
    C)(C)N; O=C(NNC(=O)c1ccc(OC2CC2)c(OC)c1)
    c1cc(cc(n1)c1ccc(F)cc1)C(C)(C)N    		 4-(2-aminopropan-2-yl)-N'-[4-(cyclopropyloxy)-3-methoxybenzoyl]-6-(4-fluorophenyl)pyridine-2-carbohydrazide
    47965 Y6M 1 C9 H11 N O2 InChI=1S/C9H11NO2/c11-7-3
    -1-6-2-4-9(12)10-8(6)5-7/
    h1,3,5,9-12H,2,4H2;
    PZQZHZIVKKFGLF-UHFFFAOYSA-N    		 O[C@@H]1CCc2ccc(O)cc2N1; Oc1ccc2c(c1)NC(
    O)CC2; O[CH]1CCc2ccc(O)cc2N1; c1cc2c(cc1
    O)NC(CC2)O    		 (2R)-1,2,3,4-tetrahydroquinoline-2,7-diol
    47966 Y6N
    CHEMBL5852051    		 1 C15 H16 N4 O2 S InChI=1S/C15H16N4O2S/c1-8
    -16-11-6-12(10(9-3-4-9)5-
    13(11)22-8)21-7-14-17-18-
    15(20)19(14)2/h5-6,9H,3-4
    ,7H2,1-2H3,(H,18,20);
    WLSMQRKHZPITKA-UHFFFAOYSA-N    		 CN1C(=O)NN=C1COc2cc3nc(C)sc3cc2C4CC4; Cc
    1nc2cc(c(cc2s1)C3CC3)OCC4=NNC(=O)N4C; O=
    C1NN=C(COc2cc3nc(C)sc3cc2C2CC2)N1C    		 5-{[(6-cyclopropyl-2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    47967 Y6O
    CHEMBL6069009    		 1 C36 H54 O14 InChI=1S/C36H54O14/c1-3-2
    1-15-10-16-23(30(21)50-35
    -29(41)28(40)26(38)19(2)4
    5-35)47-36-32(49-34(44)22
    -13-8-5-9-14-22)31(27(39)
    25(18-37)48-36)46-24(33(4
    2)43)17-20-11-6-4-7-12-20
    /h5,8-9,13-14,19-21,23-32
    ,35-41H,3-4,6-7,10-12,15-
    18H2,1-2H3,(H,42,43)/t19-
    ,21-,23+,24-,25+,26+,27-,
    28+,29-,30+,31-,32+,35-,3
    6+/m0/s1;
    OLOMFBSAQARLKG-UFBMZIPWSA-N    		 CC[C@H]1CCC[C@H]([C@@H]1O[C@H]2[C@H]([C@
    @H]([C@@H]([C@@H](O2)C)O)O)O)O[C@H]3[C@@
    H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4
    CCCCC4)C(=O)O)OC(=O)c5ccccc5; CC[C@H]1CC
    C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](
    O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2OC(=O)c4c
    cccc4)[C@@H]1O[C@@H]5O[C@@H](C)[C@@H](O)
    [C@@H](O)[C@@H]5O; CC[CH]1CCC[CH](O[CH]2
    O[CH](CO)[CH](O)[CH](O[CH](CC3CCCCC3)C(O
    )=O)[CH]2OC(=O)c4ccccc4)[CH]1O[CH]5O[CH]
    (C)[CH](O)[CH](O)[CH]5O; CCC1CCCC(C1OC2C
    (C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)O)OC(
    CC4CCCCC4)C(=O)O)OC(=O)c5ccccc5    		 (2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid
    47968 Y6P 6 C13 H11 N3 O2 InChI=1S/C13H11N3O2/c1-7-
    3-2-4-9-10(8-5-14-15-6-8)
    12(13(17)18)16-11(7)9/h2-
    6,16H,1H3,(H,14,15)(H,17,
    18);
    GUEVKZFKUSZADK-UHFFFAOYSA-N    		 Cc1cccc2c1[nH]c(c2c3c[nH]nc3)C(=O)O; Cc1
    cccc2c1[nH]c(C(O)=O)c2c3c[nH]nc3    		 7-methyl-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
    47969 Y6R
    CHEMBL5893800    		 1 C25 H24 F3 N5 O3 InChI=1S/C25H24F3N5O3/c26
    -25(27,28)36-20-5-1-16(2-
    6-20)3-8-23(34)32-11-9-18
    -14-33(15-19(18)10-12-32)
    24(35)17-4-7-21-22(13-17)
    30-31-29-21/h1-8,13,18-19
    H,9-12,14-15H2,(H,29,30,3
    1);
    OTLINPKWWCLGCU-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC
    2CC1)C(=O)c1cc2nn[NH]c2cc1; FC(F)(F)Oc1c
    cc(C=CC(=O)N2CC[CH]3CN(C[CH]3CC2)C(=O)c4
    ccc5[nH]nnc5c4)cc1; c1cc(ccc1C=CC(=O)N2C
    CC3CN(CC3CC2)C(=O)c4ccc5c(c4)nn[nH]5)OC(
    F)(F)F; FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@
    H]3CN(C[C@H]3CC2)C(=O)c4ccc5[nH]nnc5c4)c
    c1; c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C
    @@H]3CC2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F
    )F    		 (2E)-1-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
    47970 Y6S
    ZINC000002443762    		 8 C9 H6 I N O2 InChI=1S/C9H6INO2/c10-6-2
    -1-5-3-8(9(12)13)11-7(5)4
    -6/h1-4,11H,(H,12,13);
    LLSYKFHQMUBJCF-UHFFFAOYSA-N    		 OC(=O)c1[nH]c2cc(I)ccc2c1; c1cc(cc2c1cc(
    [nH]2)C(=O)O)I    		 6-iodanyl-1~{H}-indole-2-carboxylic acid
    47971 Y6T 1 C55 H73 N5 O25 S3 InChI=1S/C55H73N5O25S3/c1
    -3-30-20-33(51(67)56-17-1
    0-15-34-26-60(59-58-34)18
    -16-42(62)57-37-24-35(86(
    71,72)73)21-32-22-36(87(7
    4,75)76)25-41(43(32)37)88
    (77,78)79)23-38(48(30)85-
    54-47(66)46(65)44(63)28(2
    )80-54)82-55-50(84-53(70)
    31-13-8-5-9-14-31)49(45(6
    4)40(27-61)83-55)81-39(52
    (68)69)19-29-11-6-4-7-12-
    29/h5,8-9,13-14,21-22,24-
    26,28-30,33,38-40,44-50,5
    4-55,61,63-66H,3-4,6-7,10
    -12,15-20,23,27H2,1-2H3,(
    H,56,67)(H,57,62)(H,68,69
    )(H,71,72,73)(H,74,75,76)
    (H,77,78,79)/t28-,30-,33+
    ,38+,39-,40+,44+,45-,46+,
    47-,48+,49-,50+,54-,55+/m
    0/s1;
    KCVSXMVECGDAAA-MKYNXKBWSA-N    		 CC[CH]1C[CH](C[CH](O[CH]2O[CH](CO)[CH](O
    )[CH](O[CH](CC3CCCCC3)C(O)=O)[CH]2OC(=O)
    c4ccccc4)[CH]1O[CH]5O[CH](C)[CH](O)[CH](
    O)[CH]5O)C(=O)NCCCc6cn(CCC(=O)Nc7cc(cc8c
    c(cc(c78)[S](O)(=O)=O)[S](O)(=O)=O)[S](O
    )(=O)=O)nn6; CCC1CC(CC(C1OC2C(C(C(C(O2)C
    )O)O)O)OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C
    (=O)O)OC(=O)c5ccccc5)C(=O)NCCCc6cn(nn6)C
    CC(=O)Nc7cc(cc8c7c(cc(c8)S(=O)(=O)O)S(=O
    )(=O)O)S(=O)(=O)O; CC[C@H]1C[C@H](C[C@@H
    ](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H
    ](CC3CCCCC3)C(O)=O)[C@H]2OC(=O)c4ccccc4)
    [C@@H]1O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H]
    (O)[C@@H]5O)C(=O)NCCCc6cn(CCC(=O)Nc7cc(c
    c8cc(cc(c78)[S](O)(=O)=O)[S](O)(=O)=O)[S
    ](O)(=O)=O)nn6; CC[C@H]1C[C@H](C[C@H]([C
    @@H]1O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O
    2)C)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H
    ](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)O)OC(=O
    )c5ccccc5)C(=O)NCCCc6cn(nn6)CCC(=O)Nc7cc
    (cc8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O
    )(=O)O    		 (2~{S})-3-cyclohexyl-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},2~{R},3~{S},5~{R})-3-ethyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-[3-[1-[3-oxidanylidene-3-[(3,6,8-trisulfonaphthalen-1-yl)amino]propyl]-1,2,3-triazol-4-yl]propylcarbamoyl]cyclohexyl]oxy-6-(hydroxymethyl)-5-oxidanyl-3-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid
    47972 Y6U
    CHEMBL5431881    		 5 C21 H23 N5 O6 InChI=1S/C21H23N5O6/c22-2
    1-24-14-9-11-26(17(14)19(
    30)25-21)10-1-2-12-3-5-13
    (6-4-12)18(29)23-15(20(31
    )32)7-8-16(27)28/h3-6,9,1
    1,15H,1-2,7-8,10H2,(H,23,
    29)(H,27,28)(H,31,32)(H3,
    22,24,25,30)/t15-/m0/s1;
    IBENGLXKAUDADJ-HNNXBMFYSA-N    		 c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)N
    C(CCC(=O)O)C(=O)O; NC1=Nc2ccn(CCCc3ccc(c
    c3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1;
    c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)
    N[C@@H](CCC(=O)O)C(=O)O; NC1=Nc2ccn(CCCc
    3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2
    C(=O)N1; O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc
    1)CCCn1ccc2N=C(N)NC(=O)c21    		 N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl}-L-glutamic acid
    47973 Y6V
    CHEMBL5401805
    ZINC000030302978    		 30 C17 H16 N2 O3 S InChI=1S/C17H16N2O3S/c20-
    16-10-22-15-8-11(3-6-14(1
    5)18-16)17(21)19(12-4-5-1
    2)9-13-2-1-7-23-13/h1-3,6
    -8,12H,4-5,9-10H2,(H,18,2
    0);
    XPHOPAPMJBSLFN-UHFFFAOYSA-N    		 c1cc(sc1)CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O
    )N4; O=C1COc2cc(ccc2N1)C(=O)N(Cc3sccc3)C
    4CC4    		 ~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide
    47974 Y6W
    ZINC000584905745    		 3 C18 H29 N2 O13 P InChI=1S/C18H29N2O13P/c21
    -6-9-13(24)15(26)12(23)8(
    32-9)2-1-5-34(29,30)31-7-
    10-14(25)16(27)17(33-10)2
    0-4-3-11(22)19-18(20)28/h
    3-4,8-10,12-17,21,23-27H,
    1-2,5-7H2,(H,29,30)(H,19,
    22,28)/t8-,9-,10-,12+,13+
    ,14-,15-,16-,17-/m1/s1;
    PDUJCKZVDKZKPQ-RUIRHDHUSA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CCCC
    3C(C(C(C(O3)CO)O)O)O)O)O)O; C1=CN(C(=O)N
    C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O
    )(CCC[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)
    CO)O)O)O)O)O)O; C1(OC(C(C(C1O)O)O)CO)CCC
    P(OCC3C(C(C(N2C(=O)NC(C=C2)=O)O3)O)O)(O)
    =O; OC[C@H]1O[C@H](CCC[P](O)(=O)OC[C@H]2
    O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)
    [C@H](O)[C@@H](O)[C@H]1O; OC[CH]1O[CH](C
    CC[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N
    3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
    47975 Y6X 1 C20 H18 Cl N5 O2 InChI=1S/C20H18ClN5O2/c21
    -15-3-12-5-16(6-17(12)13(
    4-15)7-22)25-19-23-8-14(9
    -24-19)18(27)26-2-1-20(26
    )10-28-11-20/h3-4,8-9,16H
    ,1-2,5-6,10-11H2,(H,23,24
    ,25)/t16-/m1/s1;
    IEGMVFCMBVSNLK-MRXNPFEDSA-N    		 c1c(cc(c2c1C[C@@H](C2)Nc3ncc(cn3)C(=O)N4
    CCC45COC5)C#N)Cl; Clc1cc2C[C@@H](Cc2c(c1
    )C#N)Nc3ncc(cn3)C(=O)N4CCC45COC5; Clc1cc
    2C[CH](Cc2c(c1)C#N)Nc3ncc(cn3)C(=O)N4CCC
    45COC5; O=C(N1CCC21COC2)c1cnc(NC2Cc3cc(C
    l)cc(C#N)c3C2)nc1; c1c(cc(c2c1CC(C2)Nc3n
    cc(cn3)C(=O)N4CCC45COC5)C#N)Cl    		 (2R)-6-chloro-2-{[5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile
    47976 Y6Y
    CHEMBL2311578
    ZINC000095598073    		 20 C27 H28 N4 O3 S2 InChI=1S/C27H28N4O3S2/c1-
    19-16-22(11-14-25(19)20-9
    -12-24(13-10-20)36(2,32)3
    3)34-18-26-29-30-27(35-23
    -7-3-4-8-23)31(26)21-6-5-
    15-28-17-21/h5-6,9-17,23H
    ,3-4,7-8,18H2,1-2H3;
    UJGTUKMAJVCBIS-UHFFFAOYSA-N    		 Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5
    ccc(cc5)[S](C)(=O)=O; Cc1cc(ccc1c2ccc(cc
    2)S(=O)(=O)C)OCc3nnc(n3c4cccnc4)SC5CCCC5    		 3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
    47977 Y6Z 1 C37 H57 N O10 InChI=1S/C37H57NO10/c1-22
    -11-7-5-6-8-13-28(39)25(4
    )31-19-15-24(3)37(46,48-3
    1)34(43)35(44)38-20-10-9-
    12-27(38)36(45)47-30(18-1
    4-22)23(2)21-26-16-17-29(
    40)33(42)32(26)41/h7-8,11
    ,13,22-27,29-33,40-42,46H
    ,5-6,9-10,12,14-21H2,1-4H
    3/b11-7+,13-8+/t22-,23+,2
    4+,25-,26-,27-,29+,30-,31
    -,32-,33-,37+/m0/s1;
    PSAJCYLXNSDJCJ-FALYXAMCSA-N    		 C[CH]1CC[CH](OC(=O)[CH]2CCCCN2C(=O)C(=O)
    [C]3(O)O[CH](CC[CH]3C)[CH](C)C(=O)C=CCCC
    =C1)[CH](C)C[CH]4CC[CH](O)[CH](O)[CH]4O;
    C[C@@H]/1CC[C@H](OC(=O)[C@@H]2CCCCN2C(=
    O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)[C@@H](
    C)C(=O)/C=C/CC\C=C/1)[C@H](C)C[C@@H]4CC[
    C@@H](O)[C@H](O)[C@H]4O; C[C@@H]\1CC[C@H
    ](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3([C@
    @H](CC[C@H](O3)[C@H](C(=O)/C=C/CC/C=C1)C
    )C)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H]([C@H
    ]4O)O)O; CC1CCC(OC(=O)C2CCCCN2C(=O)C(=O)
    C3(C(CCC(O3)C(C(=O)C=CCCC=C1)C)C)O)C(C)C
    C4CCC(C(C4O)O)O    		 Antascomicine B;
    (1R,9S,12S,15S,16E,20E,23R,24S,27R)-1-Hydroxy-15,23,27-trimethyl-12-{(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]-2-propanyl}-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacosa-16,20-diene-2,3,10,22-tetrone
    47978 Y70
    CHEMBL2093113
    ZINC000003940470    		 33 C13 H11 N3 O4 InChI=1S/C13H11N3O4/c14-7
    -3-1-2-6-10(7)13(20)16(12
    (6)19)8-4-5-9(17)15-11(8)
    18/h1-3,8H,4-5,14H2,(H,15
    ,17,18)/t8-/m0/s1;
    UVSMNLNDYGZFPF-QMMMGPOBSA-N    		 O=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3=O)N; Nc
    1cccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c12
    ; c1cc2c(c(c1)N)C(=O)N(C2=O)[C@H]3CCC(=O
    )NC3=O; Nc1cccc2C(=O)N([CH]3CCC(=O)NC3=O
    )C(=O)c12; c1cc2c(c(c1)N)C(=O)N(C2=O)C3C
    CC(=O)NC3=O    		 S-Pomalidomide
    47979 Y71 2 C22 H35 N3 O8 S InChI=1S/C22H35N3O8S/c1-1
    2(2)7-17(25-22(29)33-11-1
    6-9-13-3-4-14(16)8-13)20(
    27)24-18(21(28)34(30,31)3
    2)10-15-5-6-23-19(15)26/h
    3-4,12-18,21,28H,5-11H2,1
    -2H3,(H,23,26)(H,24,27)(H
    ,25,29)(H,30,31,32)/t13-,
    14+,15-,16+,17-,18-,21-/m
    0/s1;
    WZJYVJHLXCYWFV-JBKSVKCVSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@@H]3C
    [C@H]2C=C3; CC(C)C[C@H](NC(=O)OC[C@H]1C[
    C@@H]2C[C@H]1C=C2)C(=O)N[C@@H](C[C@@H]3C
    CNC3=O)[C@@H](O)[S](O)(=O)=O; CC(C)C[CH]
    (NC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)N[CH
    ](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; CC(
    C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)N
    C(=O)OCC2CC3CC2C=C3    		 (1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    47980 Y72
    CHEMBL5427804    		 7 C20 H22 F N5 O6 S InChI=1S/C20H22FN5O6S/c21
    -14-10(9-33-16(14)18(30)2
    3-12(19(31)32)4-5-13(27)2
    8)3-1-2-7-26-8-6-11-15(26
    )17(29)25-20(22)24-11/h6,
    8-9,12H,1-5,7H2,(H,23,30)
    (H,27,28)(H,31,32)(H3,22,
    24,25,29)/t12-/m0/s1;
    HPZHEVFOCGGDJM-LBPRGKRZSA-N    		 NC1=Nc2ccn(CCCCc3csc(C(=O)N[CH](CCC(O)=O
    )C(O)=O)c3F)c2C(=O)N1; O=C(O)C(CCC(=O)O)
    NC(=O)c1scc(CCCCn2ccc3N=C(N)NC(=O)c32)c1
    F; c1cn(c2c1N=C(NC2=O)N)CCCCc3csc(c3F)C(
    =O)NC(CCC(=O)O)C(=O)O; c1cn(c2c1N=C(NC2=
    O)N)CCCCc3csc(c3F)C(=O)N[C@@H](CCC(=O)O)
    C(=O)O; NC1=Nc2ccn(CCCCc3csc(C(=O)N[C@@H
    ](CCC(O)=O)C(O)=O)c3F)c2C(=O)N1    		 N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid
    47981 Y73 1 C42 H81 N O3 InChI=1S/C42H81NO3/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-23-24-26-28-30-32-
    34-36-38-42(46)43-40(39-4
    4)41(45)37-35-33-31-29-27
    -25-16-14-12-10-8-6-4-2/h
    17-18,35,37,40-41,44-45H,
    3-16,19-34,36,38-39H2,1-2
    H3,(H,43,46)/b18-17?,37-3
    5+/t40-,41-/m1/s1;
    VJSBNBBOSZJDKB-MHVYWWPXSA-N    		 O=C(NC(CO)C(O)\C=C\CCCCCCCCCCCCC)CCCCCCC
    CCCCCC/C=C\CCCCCCCC; CCCCCCCCCCCCCC=CC(C
    (CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O; CC
    CCCCCCCCCCC\C=C\[C@@H](O)[C@@H](CO)NC(=O
    )CCCCCCCCCCCCC\C=C/CCCCCCCC; CCCCCCCCCCC
    CC/C=C/[C@H]([C@@H](CO)NC(=O)CCCCCCCCCCC
    CC/C=C\CCCCCCCC)O; CCCCCCCCCCCCCC=C[CH](
    O)[CH](CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC    		 N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide
    47982 Y74 2 C34 H39 Cl N2 O10 InChI=1S/C34H39ClN2O10/c1
    -19(29-30(47-29)21-9-6-5-
    7-10-21)24-11-8-12-27(38)
    37-23(16-20-13-14-25(44-4
    )22(35)15-20)31(41)36-18-
    34(2,3)33(43)46-26(17-28(
    39)40)32(42)45-24/h5-10,1
    2-15,19,23-24,26,29-30H,1
    1,16-18H2,1-4H3,(H,36,41)
    (H,37,38)(H,39,40)/t19-,2
    3+,24?,26+,29-,30?/m1/s1;
    GBIUNMWXQNMKGV-AUNCAALYSA-N    		 CC(C1CC=CC(=O)NC(C(=O)NCC(C(=O)OC(C(=O)O
    1)CC(=O)O)(C)C)Cc2ccc(c(c2)Cl)OC)C3C(O3)
    c4ccccc4; COc1ccc(C[C@@H]2NC(=O)\C=C/C[C
    @@H](OC(=O)[C@H](CC(O)=O)OC(=O)C(C)(C)CN
    C2=O)[C@@H](C)[C@H]3O[C@H]3c4ccccc4)cc1C
    l; C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=
    O)NCC(C(=O)O[C@H](C(=O)O1)CC(=O)O)(C)C)C
    c2ccc(c(c2)Cl)OC)[C@@H]3[C@H](O3)c4ccccc
    4; COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[C
    H](CC(O)=O)OC(=O)C(C)(C)CNC2=O)[CH](C)[C
    H]3O[CH]3c4ccccc4)cc1Cl    		 2-[(3~{S},10~{R},13~{E},16~{S})-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-2,5,9,12-tetrakis(oxidanylidene)-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-3-yl]ethanoic acid
    47983 Y75 3 C41 H49 Cl N10 O3 S InChI=1S/C41H49ClN10O3S/c
    1-52-35(20-27-23-47-32-10
    -3-2-9-29(27)32)39(54)50-
    24-30-28(25-13-16-36(45)4
    9-21-25)14-15-31(42)37(30
    )56-40-26(8-7-19-46-40)22
    -48-33(12-6-18-44)38(53)5
    1-34(41(52)55)11-4-5-17-4
    3/h2-3,7-10,13-16,19,21,2
    3,33-35,47-48H,4-6,11-12,
    17-18,20,22,24,43-44H2,1H
    3,(H2,45,49)(H,50,54)(H,5
    1,53)/t33-,34-,35-/m0/s1;
    BDHOZQIIBFIAMB-IMKBVMFZSA-N    		 Nc1ccc(cn1)c1ccc(Cl)c2Sc3ncccc3CNC(CCCN)
    C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c4ccccc
    43)C(=O)NCc12; CN1[CH](Cc2c[nH]c3ccccc23
    )C(=O)NCc4c(Sc5ncccc5CN[CH](CCCN)C(=O)N[
    CH](CCCCN)C1=O)c(Cl)ccc4c6ccc(N)nc6; CN1
    [C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5n
    cccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1
    =O)c(Cl)ccc4c6ccc(N)nc6; CN1C(C(=O)NCc2c
    (ccc(c2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CCCCN
    )CCCN)Cl)c4ccc(nc4)N)Cc5c[nH]c6c5cccc6;
    CN1[C@H](C(=O)NCc2c(ccc(c2Sc3c(cccn3)CN[
    C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)Cl)c4cc
    c(nc4)N)Cc5c[nH]c6c5cccc6    		 (7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione
    47984 Y76 1 C13 H10 Cl F N4 O InChI=1S/C13H10ClFN4O/c1-
    18-11-10(6-16-12(14)17-11
    )19(13(18)20)7-8-2-4-9(15
    )5-3-8/h2-6H,7H2,1H3;
    GNALVBJBXYBBGR-UHFFFAOYSA-N    		 CN1C(=O)N(Cc2ccc(F)cc2)c3cnc(Cl)nc13; CN
    1c2c(cnc(n2)Cl)N(C1=O)Cc3ccc(cc3)F; Fc1c
    cc(cc1)CN1c2cnc(Cl)nc2N(C)C1=O    		 2-chloro-7-[(4-fluorophenyl)methyl]-9-methyl-7,9-dihydro-8H-purin-8-one
    47985 Y77 2 C6 H13 N3 O4 P InChI=1S/C6H13N3O4P/c1-6(
    2-4-8-9-7)3-5-13-14(10,11
    )12/h3,7H,2,4-5H2,1H3,(H2
    ,10,11,12)/b6-3-;
    SCRLLCVSAUXFQL-UTCJRWHESA-N    		 C/C(=C/COP(=O)(O)O)/CCN=[N]=N; CC(=CCOP(
    =O)(O)O)CCN=[N]=N; C\C(CCN=[N]=N)=C\CO[P
    ](O)(O)=O; CC(CCN=[N]=N)=CCO[P](O)(O)=O    		 [(~{Z})-5-[(azanylidene-$l^{4}-azanylidene)amino]-3-methyl-pent-2-enyl] dihydrogen phosphate
    47986 Y78
    ZINC000065195827    		 3 C17 H18 N4 O InChI=1S/C17H18N4O/c1-11-
    4-7-14(8-5-11)17-19-16(13
    (3)20-21-17)18-10-15-9-6-
    12(2)22-15/h4-9H,10H2,1-3
    H3,(H,18,19,21);
    FSPDKAUYNLMGSQ-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2nc(c(nn2)C)NCc3ccc(o3)C; Cc
    1oc(CNc2nc(nnc2C)c3ccc(C)cc3)cc1    		 6-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1,2,4-triazin-5-amine
    47987 Y79
    CHEMBL5405010    		 5 C22 H24 F N5 O6 InChI=1S/C22H24FN5O6/c23-
    14-11-12(4-5-13(14)19(31)
    25-16(21(33)34)6-7-17(29)
    30)3-1-2-9-28-10-8-15-18(
    28)20(32)27-22(24)26-15/h
    4-5,8,10-11,16H,1-3,6-7,9
    H2,(H,25,31)(H,29,30)(H,3
    3,34)(H3,24,26,27,32)/t16
    -/m0/s1;
    XKLSPKTUYQAZHW-INIZCTEOSA-N    		 c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(
    =O)N[C@@H](CCC(=O)O)C(=O)O; NC1=Nc2ccn(C
    CCCc3ccc(c(F)c3)C(=O)N[CH](CCC(O)=O)C(O)
    =O)c2C(=O)N1; c1cc(c(cc1CCCCn2ccc3c2C(=O
    )NC(=N3)N)F)C(=O)NC(CCC(=O)O)C(=O)O; NC1
    =Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[C@@H](CC
    C(O)=O)C(O)=O)c2C(=O)N1; O=C(O)C(CCC(=O)
    O)NC(=O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O
    )c21    		 N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-glutamic acid
    47988 Y7A
    CHEMBL5990103    		 1 C27 H33 N7 O4 InChI=1S/C27H33N7O4/c1-32
    (2)24-10-19(11-25(28-24)3
    8-16-17-5-7-37-8-6-17)27(
    36)34-14-20-12-33(13-21(2
    0)15-34)26(35)18-3-4-22-2
    3(9-18)30-31-29-22/h3-4,9
    -11,17,20-21H,5-8,12-16H2
    ,1-2H3,(H,29,30,31);
    XTVNPWUYIUFOIQ-UHFFFAOYSA-N    		 CN(C)c1cc(cc(n1)OCC2CCOCC2)C(=O)N3C[C@@H
    ]4CN(C[C@H]4C3)C(=O)c5ccc6c(c5)nn[nH]6;
    CN(C)c1cc(cc(n1)OCC2CCOCC2)C(=O)N3CC4CN(
    CC4C3)C(=O)c5ccc6c(c5)nn[nH]6; O=C(c1ccc
    2[NH]nnc2c1)N1CC2CN(CC2C1)C(=O)c1cc(OCC2
    CCOCC2)nc(c1)N(C)C; CN(C)c1cc(cc(OCC2CCO
    CC2)n1)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5c
    cc6[nH]nnc6c5; CN(C)c1cc(cc(OCC2CCOCC2)n
    1)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc
    6[nH]nnc6c5    		 [(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]{2-(dimethylamino)-6-[(oxan-4-yl)methoxy]pyridin-4-yl}methanone
    47989 Y7B
    ZINC000096363708    		 1 C24 H26 N4 O3 InChI=1S/C24H26N4O3/c1-16
    (29)28-9-8-23-21(15-28)20
    -14-17(2-7-22(20)26-23)24
    (30)25-18-3-5-19(6-4-18)2
    7-10-12-31-13-11-27/h2-7,
    14,26H,8-13,15H2,1H3,(H,2
    5,30);
    SWCZIQFQNPAUEC-UHFFFAOYSA-N    		 CC(=O)N1CCc2c(c3cc(ccc3[nH]2)C(=O)Nc4ccc
    (cc4)N5CCOCC5)C1; CC(=O)N1CCc2[nH]c3ccc(
    cc3c2C1)C(=O)Nc4ccc(cc4)N5CCOCC5    		 2-ethanoyl-~{N}-(4-morpholin-4-ylphenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
    47990 Y7C
    ZINC000000578793    		 1 C11 H12 Cl N5 O InChI=1S/C11H12ClN5O/c1-2
    -6-17-11(14-15-16-17)13-1
    0(18)8-4-3-5-9(12)7-8/h3-
    5,7H,2,6H2,1H3,(H,13,14,1
    6,18);
    IBRCUOMIAFDQTM-UHFFFAOYSA-N    		 CCCn1c(nnn1)NC(=O)c2cccc(c2)Cl; CCCn1nnn
    c1NC(=O)c2cccc(Cl)c2; CCCn1nnnc1NC(=O)c1
    cccc(Cl)c1    		 3-chloro-N-(1-propyl-1H-tetrazol-5-yl)benzamide
    47991 Y7D 1 C8 H18 O7 P2 InChI=1S/C8H18O7P2/c1-3-4
    -5-8(2)6-7-14-17(12,13)15
    -16(9,10)11/h6H,3-5,7H2,1
    -2H3,(H,12,13)(H2,9,10,11
    )/b8-6-;
    UIWSLTUOMNESGZ-VURMDHGXSA-N    		 CCCCC(=CCOP(=O)(O)OP(=O)(O)O)C; CCCC/C(=
    C\COP(=O)(O)OP(=O)(O)O)/C; CCCCC(/C)=C\C
    O[P](O)(=O)O[P](O)(O)=O; CCCCC(C)=CCO[P]
    (O)(=O)O[P](O)(O)=O; O=P(O)(O)OP(O)(=O)O
    C\C=C(\C)CCCC    		 (2Z)-3-methylhept-2-en-1-yl trihydrogen diphosphate
    47992 Y7E 1 C26 H29 N7 O6 InChI=1S/C26H29N7O6/c1-17
    (34)30-9-11-31(12-10-30)2
    0-7-8-22-21(13-20)26(37)3
    2(16-28-22)15-25(36)29-23
    (14-24(35)27-2)18-3-5-19(
    6-4-18)33(38)39/h3-8,13,1
    6,23H,9-12,14-15H2,1-2H3,
    (H,27,35)(H,29,36);
    CAJKWQNVIJCHQF-UHFFFAOYSA-N    		 O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NC(CC(
    =O)NC)c3ccc(cc3)[N+]([O-])=O)C=Nc2cc1; C
    NC(=O)C[CH](NC(=O)CN1C=Nc2ccc(cc2C1=O)N3
    CCN(CC3)C(C)=O)c4ccc(cc4)[N+]([O-])=O; C
    NC(=O)C[C@@H](NC(=O)CN1C=Nc2ccc(cc2C1=O)
    N3CCN(CC3)C(C)=O)c4ccc(cc4)[N+]([O-])=O;
    CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)
    CC(=O)N[C@H](CC(=O)NC)c4ccc(cc4)[N+](=O)
    [O-]; CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(
    C=N3)CC(=O)NC(CC(=O)NC)c4ccc(cc4)[N+](=O
    )[O-]    		 (3S)-3-{2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]acetamido}-N-methyl-3-(4-nitrophenyl)propanamide
    47993 Y7F
    ZINC000065196012    		 2 C16 H13 N5 O2 S2 InChI=1S/C16H13N5O2S2/c1-
    21-11(6-7-18-21)15(22)17-
    9-10-4-5-13(25-10)16-19-1
    4(20-23-16)12-3-2-8-24-12
    /h2-8H,9H2,1H3,(H,17,22);
    SIGJKWVCBZYUFS-UHFFFAOYSA-N    		 Cn1nccc1C(=O)NCc2sc(cc2)c3onc(n3)c4sccc4
    ; Cn1c(ccn1)C(=O)NCc2ccc(s2)c3nc(no3)c4c
    ccs4    		 2-methyl-~{N}-[[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]methyl]pyrazole-3-carboxamide
    47994 Y7G 2 C22 H37 N3 O8 S InChI=1S/C22H37N3O8S/c1-1
    2(2)7-17(25-22(29)33-11-1
    6-9-13-3-4-14(16)8-13)20(
    27)24-18(21(28)34(30,31)3
    2)10-15-5-6-23-19(15)26/h
    12-18,21,28H,3-11H2,1-2H3
    ,(H,23,26)(H,24,27)(H,25,
    29)(H,30,31,32)/t13-,14+,
    15-,16+,17-,18-,21-/m0/s1;
    CDEICDIJDMTLMS-JBKSVKCVSA-N    		 CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CC[C@@H
    ]1C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H]
    (O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC
    1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CC3CCC2C3;
    CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@H]3CC
    [C@@H]2C3; CC(C)C[CH](NC(=O)OC[CH]1C[CH]
    2CC[CH]1C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH]
    (O)[S](O)(=O)=O    		 (1S,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    47995 Y7H 20 C18 H22 N4 O InChI=1S/C18H22N4O/c23-18
    -14-2-1-3-15-17(14)16(20-
    19-15)6-9-22(18)13-10-12-
    4-7-21(11-13)8-5-12/h1-3,
    12-13H,4-11H2,(H,19,20)/t
    13-/m0/s1;
    IZPGDYACPJMETA-ZDUSSCGKSA-N    		 c1cc2c3c(c1)[nH]nc3CCN(C2=O)C4CC5CCN(C4)
    CC5; c1cc2c3c(c1)[nH]nc3CCN(C2=O)[C@H]4C
    C5CCN(C4)CC5; O=C1N(CCc2n[nH]c3cccc1c23)
    [C@H]4CC5CCN(CC5)C4; O=C1N(CCc2n[nH]c3cc
    cc1c23)[CH]4CC5CCN(CC5)C4; O=C1c2cccc3[N
    H]nc(CCN1C1CC4CCN(CC4)C1)c23    		 5-[(1R,3S,5R)-1-azabicyclo[3.2.2]nonan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-one
    47996 Y7I 1 C17 H20 Cl2 N2 O3 InChI=1S/C17H20Cl2N2O3/c1
    -12(22)21-10-17(11-21)2-4
    -20(5-3-17)16(23)24-9-13-
    6-14(18)8-15(19)7-13/h6-8
    H,2-5,9-11H2,1H3;
    DOULUUVAOFCQSY-UHFFFAOYSA-N    		 CC(=O)N1CC2(C1)CCN(CC2)C(=O)OCc3cc(cc(c3
    )Cl)Cl; CC(=O)N1CC2(CCN(CC2)C(=O)OCc2cc(
    Cl)cc(Cl)c2)C1; CC(=O)N1CC2(CCN(CC2)C(=O
    )OCc3cc(Cl)cc(Cl)c3)C1    		 (3,5-dichlorophenyl)methyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
    47997 Y7K 2 C22 H41 N3 O8 InChI=1S/C22H41N3O8/c1-12
    -10-21(28,11-25-7-4-13-5-
    8-30-9-6-13)22(29)20(31-1
    2)32-19-17(27)14(23-2)16(
    26)15(24-3)18(19)33-22/h1
    2-20,23-29H,4-11H2,1-3H3/
    t12-,14-,15+,16+,17+,18-,
    19-,20+,21-,22-/m1/s1;
    LKCDGONKFJKONL-WUYRLSBSSA-N    		 C[C@@H]1C[C@]([C@]2([C@@H](O1)O[C@@H]3[C
    @H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)N
    C)O)O)(CNCCC4CCOCC4)O; CN[C@@H]1[C@H](O)
    [C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)
    C[C@@]3(O)CNCCC4CCOCC4)O[C@@H]2[C@H]1O;
    CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](
    O[CH](C)C[C]3(O)CNCCC4CCOCC4)O[CH]2[CH]1
    O; CC1OC2OC3C(OC2(O)C(O)(CNCCC2CCOCC2)C1
    )C(NC)C(O)C(NC)C3O; CC1CC(C2(C(O1)OC3C(C
    (C(C(C3O2)NC)O)NC)O)O)(CNCCC4CCOCC4)O    		 (2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol
    47998 Y7L
    CHEMBL5429283    		 5 C21 H25 N5 O6 S InChI=1S/C21H25N5O6S/c22-
    21-24-13-9-11-26(17(13)19
    (30)25-21)10-3-1-2-4-12-5
    -7-15(33-12)18(29)23-14(2
    0(31)32)6-8-16(27)28/h5,7
    ,9,11,14H,1-4,6,8,10H2,(H
    ,23,29)(H,27,28)(H,31,32)
    (H3,22,24,25,30)/t14-/m0/
    s1;
    RQAHNHUMMCUWMX-AWEZNQCLSA-N    		 O=C(O)C(CCC(=O)O)NC(=O)c1ccc(CCCCCn2ccc3
    N=C(N)NC(=O)c32)s1; c1cc(sc1CCCCCn2ccc3c
    2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=
    O)O; NC1=Nc2ccn(CCCCCc3sc(cc3)C(=O)N[CH]
    (CCC(O)=O)C(O)=O)c2C(=O)N1; NC1=Nc2ccn(C
    CCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=
    O)c2C(=O)N1; c1cc(sc1CCCCCn2ccc3c2C(=O)N
    C(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O    		 N-{5-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-L-glutamic acid
    47999 Y7M 2 C25 H41 N3 O8 S InChI=1S/C25H41N3O8S/c1-1
    4(2)5-19(22(30)27-20(23(3
    1)37(33,34)35)9-18-3-4-26
    -21(18)29)28-24(32)36-13-
    25-10-15-6-16(11-25)8-17(
    7-15)12-25/h14-20,23,31H,
    3-13H2,1-2H3,(H,26,29)(H,
    27,30)(H,28,32)(H,33,34,3
    5)/t15-,16+,17-,18-,19-,2
    0-,23-,25-/m0/s1;
    AFONNBAHWVWJGI-WSGOIKEKSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC23CC4CC(C2)CC(C4)C3; CC(C)C[C
    @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(
    =O)(=O)O)NC(=O)OCC23CC4CC(C2)CC(C4)C3; C
    C(C)C[CH](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C
    (=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O
    )=O; CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)
    C1)C2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H
    ](O)[S](O)(=O)=O    		 (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    48000 Y7N
    ZINC000095920886    		 4 C24 H26 N2 O5 InChI=1S/C24H26N2O5/c25-1
    1-5-1-2-8-21(27)26-19-13-
    15-6-3-4-7-17(15)18(19)12
    -16-9-10-20-23(31-14-30-2
    0)22(16)24(28)29/h3-4,6-7
    ,9-10,12,19H,1-2,5,8,11,1
    3-14,25H2,(H,26,27)(H,28,
    29)/b18-12+/t19-/m0/s1;
    FRMVVXQYUFKPPV-GQEMFKIVSA-N    		 NCCCCCC(=O)N[CH]1Cc2ccccc2C1=Cc3ccc4OCOc
    4c3C(O)=O; c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C
    (=O)O)OCO4)NC(=O)CCCCCN; NCCCCCC(=O)N[C@
    H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O; c
    1ccc\2c(c1)C[C@@H](/C2=C/c3ccc4c(c3C(=O)
    O)OCO4)NC(=O)CCCCCN; O=C(NC2C(/c1ccccc1C
    2)=C/c3ccc4OCOc4c3C(=O)O)CCCCCN    		 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).