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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.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    44001
    YB    		 11 Yb InChI=1S/Yb/q+3;
    AWSFICBXMUKWSK-UHFFFAOYSA-N    		 [Yb+3] YTTERBIUM (III) ION
    44002
    YB0    		 3 C29 H42 N8 O3 S InChI=1S/C29H42N8O3S/c30-
    29(33-16-21-10-5-2-6-11-2
    1)32-14-15-41-17-22-24(38
    )25(39)28(40-22)37-19-36-
    23-26(34-18-35-27(23)37)3
    1-13-7-12-20-8-3-1-4-9-20
    /h1,3-4,8-9,18-19,21-22,2
    4-25,28,38-39H,2,5-7,10-1
    7H2,(H3,30,32,33)(H,31,34
    ,35)/t22-,24-,25-,28-/m1/
    s1;
    IJAWJZSCQJWFLW-ZYWWQZICSA-N    		 c1ccc(cc1)CCCNc2c3c(ncn2)n(cn3)C4C(C(C(O
    4)CSCCNC(=N)NCC5CCCCC5)O)O; O[CH]1[CH](O
    )[CH](O[CH]1CSCCNC(=N)NCC2CCCCC2)n3cnc4c
    (NCCCc5ccccc5)ncnc34; N=C(NCC1CCCCC1)NCC
    SCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C
    1O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CSCCN
    C(=N)NCC2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncn
    c34; [H]/N=C(/NCCSC[C@@H]1[C@H]([C@H]([C
    @@H](O1)n2cnc3c2ncnc3NCCCc4ccccc4)O)O)\N
    CC5CCCCC5    		 5'-S-{2-[N'-(cyclohexylmethyl)carbamimidamido]ethyl}-N-(3-phenylpropyl)-5'-thioadenosine
    44003
    YB1    		 1 C26 H34 N6 O4 InChI=1S/C26H34N6O4/c33-2
    5(4-3-22-11-27-30-29-22)3
    1-12-20-14-32(15-21(20)13
    -31)26(34)19-9-23(18-1-2-
    18)28-24(10-19)36-16-17-5
    -7-35-8-6-17/h9-11,17-18,
    20-21H,1-8,12-16H2,(H,27,
    29,30);
    XSPZRFRUMUKODI-UHFFFAOYSA-N    		 O=C(CCc1cnn[NH]1)N1CC2CN(CC2C1)C(=O)c1cc
    (OCC2CCOCC2)nc(c1)C1CC1; c1c(cc(nc1C2CC2
    )OCC3CCOCC3)C(=O)N4C[C@@H]5CN(C[C@H]5C4)
    C(=O)CCc6cnn[nH]6; c1c(cc(nc1C2CC2)OCC3C
    COCC3)C(=O)N4CC5CN(CC5C4)C(=O)CCc6cnn[nH
    ]6; O=C(CCc1[nH]nnc1)N2C[C@H]3CN(C[C@@H]
    3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6; O=
    C(CCc1[nH]nnc1)N2C[CH]3CN(C[CH]3C2)C(=O)
    c4cc(OCC5CCOCC5)nc(c4)C6CC6    		 1-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-1,2,3-triazol-5-yl)propan-1-one
    44004
    YB2    		 0 Yb InChI=1S/Yb/q+2;
    SVJLBBSKJLMTRQ-UHFFFAOYSA-N    		 [Yb++]; [Yb+2] YTTERBIUM (II) ION
    44005
    YB3    		 0 C21 H21 F N6 InChI=1S/C21H21FN6/c1-14-
    12-28-13-16(10-18(22)21(2
    8)24-14)20-23-11-15-9-17(
    3-4-19(15)25-20)27-7-5-26
    (2)6-8-27/h3-4,9-13H,5-8H
    2,1-2H3;
    BAUHPLMKUXWNJQ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3nc(ncc3c2)c4cn5cc(C)nc5
    c(F)c4; Cc1cn2cc(cc(c2n1)F)c3ncc4cc(ccc4
    n3)N5CCN(CC5)C    		 2-(8-fluoranyl-2-methyl-imidazo[1,2-a]pyridin-6-yl)-6-(4-methylpiperazin-1-yl)quinazoline
    44006
    YB4
    CHEMBL5077230    		 1 C35 H42 N8 O2 InChI=1S/C35H42N8O2/c1-5-
    23-9-8-10-24(6-2)32(23)39
    -34(45)27-15-16-43-30(27)
    14-11-25-22-36-35(40-33(2
    5)43)38-28-13-12-26(21-29
    (28)37-31(44)7-3)42-19-17
    -41(4)18-20-42/h8-10,12-1
    3,15-16,21-22H,5-7,11,14,
    17-20H2,1-4H3,(H,37,44)(H
    ,39,45)(H,36,38,40);
    OFKCTLDDZSLLFR-UHFFFAOYSA-N    		 CCc1cccc(c1NC(=O)c2ccn-3c2CCc4c3nc(nc4)N
    c5ccc(cc5NC(=O)CC)N6CCN(CC6)C)CC; CCC(=O
    )Nc1cc(ccc1Nc2ncc3CCc4n(ccc4C(=O)Nc5c(CC
    )cccc5CC)c3n2)N6CCN(C)CC6    		 ~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
    44007
    YB5    		 3 C30 H44 N8 O3 S InChI=1S/C30H44N8O3S/c31-
    30(34-17-22-11-5-2-6-12-2
    2)33-15-8-16-42-18-23-25(
    39)26(40)29(41-23)38-20-3
    7-24-27(35-19-36-28(24)38
    )32-14-7-13-21-9-3-1-4-10
    -21/h1,3-4,9-10,19-20,22-
    23,25-26,29,39-40H,2,5-8,
    11-18H2,(H3,31,33,34)(H,3
    2,35,36)/t23-,25-,26-,29-
    /m1/s1;
    IFVSTAFZZAWVFJ-CTDWIVFPSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CSCCCNC(=N)NCC2C
    CCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34; O[C@H
    ]1[C@@H](O)[C@@H](O[C@@H]1CSCCCNC(=N)NCC
    2CCCCC2)n3cnc4c(NCCCc5ccccc5)ncnc34; N=C
    (NCC1CCCCC1)NCCCSCC1OC(n2cnc3c(NCCCc4ccc
    cc4)ncnc32)C(O)C1O; c1ccc(cc1)CCCNc2c3c(
    ncn2)n(cn3)C4C(C(C(O4)CSCCCNC(=N)NCC5CCC
    CC5)O)O; [H]/N=C(/NCCCSC[C@@H]1[C@H]([C@
    H]([C@@H](O1)n2cnc3c2ncnc3NCCCc4ccccc4)O
    )O)\NCC5CCCCC5    		 5'-S-{3-[N'-(cyclohexylmethyl)carbamimidamido]propyl}-N-(3-phenylpropyl)-5'-thioadenosine
    44008
    YB6    		 1 C15 H11 F N2 O InChI=1S/C15H11FN2O/c1-11
    (19)18-15-9-6-13(10-17-15
    )3-2-12-4-7-14(16)8-5-12/
    h4-10H,1H3,(H,17,18,19);
    RQNJAESPZDCRIQ-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cn1)C#Cc2ccc(F)cc2; O=C(C)N
    c1ccc(cn1)C#Cc1ccc(F)cc1; CC(=O)Nc1ccc(c
    n1)C#Cc2ccc(cc2)F    		 N-{5-[(4-fluorophenyl)ethynyl]pyridin-2-yl}acetamide
    44009
    YB7
    CHEMBL4447583    		 1 C18 H18 F3 N5 O2 S InChI=1S/C18H18F3N5O2S/c1
    -9-4-13(12-3-2-10(6-23-12
    )18(19,20)21)25-15(9)16(2
    8)26-14(5-22)17-24-7-11(8
    -27)29-17/h2-4,6-7,14,25,
    27H,5,8,22H2,1H3,(H,26,28
    )/t14-/m0/s1;
    BILBXEUAJZPBIW-AWEZNQCLSA-N    		 Cc1cc([nH]c1C(=O)NC(CN)c2ncc(s2)CO)c3ccc
    (cn3)C(F)(F)F; Cc1cc([nH]c1C(=O)N[CH](CN
    )c2sc(CO)cn2)c3ccc(cn3)C(F)(F)F; Cc1cc([
    nH]c1C(=O)N[C@@H](CN)c2sc(CO)cn2)c3ccc(c
    n3)C(F)(F)F; Cc1cc([nH]c1C(=O)N[C@@H](CN
    )c2ncc(s2)CO)c3ccc(cn3)C(F)(F)F    		 ~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1~{H}-pyrrole-2-carboxamide
    44010
    YB9    		 0 C6 H15 N2 O7 P InChI=1S/C6H15N2O7P/c7-6(
    11)8-2-1-4(9)5(10)3-15-16
    (12,13)14/h4-5,9-10H,1-3H
    2,(H3,7,8,11)(H2,12,13,14
    )/t4-,5-/m0/s1;
    QCWIKWZHQRZZSF-WHFBIAKZSA-N    		 NC(=O)NCC[C@H](O)[C@@H](O)CO[P](O)(O)=O;
    O=P(O)(O)OCC(O)C(O)CCNC(N)=O; C(CNC(=O)
    N)C(C(COP(=O)(O)O)O)O; C(CNC(=O)N)[C@@H]
    ([C@H](COP(=O)(O)O)O)O; NC(=O)NCC[CH](O)
    [CH](O)CO[P](O)(O)=O    		 1-carbamamido-1,2-dideoxy-5-O-phosphono-L-threo-pentitol
    44011
    YBA
    CHEMBL4533529    		 1 C18 H16 F4 N4 O2 S InChI=1S/C18H16F4N4O2S/c1
    9-12-5-9(1-2-11(12)18(20,
    21)22)13-3-4-14(25-13)16(
    28)26-15(6-23)17-24-10(7-
    27)8-29-17/h1-5,8,15,25,2
    7H,6-7,23H2,(H,26,28)/t15
    -/m0/s1;
    ZKOITYDZLQYLNI-HNNXBMFYSA-N    		 NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C
    (F)(F)F)c3scc(CO)n3; c1cc(c(cc1c2ccc([nH
    ]2)C(=O)NC(CN)c3nc(cs3)CO)F)C(F)(F)F; c1
    cc(c(cc1c2ccc([nH]2)C(=O)N[C@@H](CN)c3nc
    (cs3)CO)F)C(F)(F)F; NC[CH](NC(=O)c1[nH]c
    (cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3    		 ~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide
    44012
    YBB    		 1 C20 H19 F3 N2 O2 InChI=1S/C20H19F3N2O2/c21
    -20(22,23)27-17-8-4-14(5-
    9-17)3-6-15-13-16(19(24)2
    6)7-10-18(15)25-11-1-2-12
    -25/h3-10,13H,1-2,11-12H2
    ,(H2,24,26);
    QQRLGTQPIXISFJ-UHFFFAOYSA-N    		 NC(=O)c1ccc(N2CCCC2)c(/C=C/c3ccc(OC(F)(F
    )F)cc3)c1; c1cc(ccc1C=Cc2cc(ccc2N3CCCC3)
    C(=O)N)OC(F)(F)F; NC(=O)c1ccc(N2CCCC2)c(
    C=Cc3ccc(OC(F)(F)F)cc3)c1; c1cc(ccc1/C=C
    /c2cc(ccc2N3CCCC3)C(=O)N)OC(F)(F)F; FC(F
    )(F)Oc1ccc(cc1)/C=C/c1cc(ccc1N1CCCC1)C(N
    )=O    		 4-(pyrrolidin-1-yl)-3-{(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl}benzamide
    44013
    YBC    		 2 C17 H16 Cl2 N4 O5 S2 InChI=1S/C17H16Cl2N4O5S2/
    c18-8-2-1-7(3-9(8)19)30-1
    6-15(26)13(14(25)12(5-24)
    28-16)23-4-10(21-22-23)11
    -6-29-17(27)20-11/h1-4,6,
    12-16,24-26H,5H2,(H,20,27
    )/t12-,13+,14+,15-,16-/m1
    /s1;
    BWEZCWXAMQJAHD-LYYZXLFJSA-N    		 c1cc(c(cc1S[C@@H]2[C@@H]([C@H]([C@H]([C@
    H](O2)CO)O)n3cc(nn3)c4csc(n4)O)O)Cl)Cl;
    OC[CH]1O[CH](Sc2ccc(Cl)c(Cl)c2)[CH](O)[C
    H]([CH]1O)n3cc(nn3)c4csc(O)n4; c1cc(c(cc
    1SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4csc(n4)O)
    O)Cl)Cl; OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c
    2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4csc(O
    )n4    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-oxidanyl-1,3-thiazol-4-yl)-1,2,3-triazol-1-yl]oxane-3,5-diol
    44014
    YBD
    CHEMBL5208836    		 1 C17 H16 Cl F N4 O2 S InChI=1S/C17H16ClFN4O2S/c
    18-11-2-1-9(5-12(11)19)13
    -3-4-14(22-13)16(25)23-15
    (6-20)17-21-7-10(8-24)26-
    17/h1-5,7,15,22,24H,6,8,2
    0H2,(H,23,25)/t15-/m1/s1;
    BCGYPAUBMXRDJQ-OAHLLOKOSA-N    		 NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)c2
    )c3sc(CO)cn3; c1cc(c(cc1c2ccc([nH]2)C(=O
    )NC(CN)c3ncc(s3)CO)F)Cl; c1cc(c(cc1c2ccc
    ([nH]2)C(=O)N[C@H](CN)c3ncc(s3)CO)F)Cl;
    NC[C@@H](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)
    c2)c3sc(CO)cn3    		 ~{N}-[(1~{R})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{H}-pyrrole-2-carboxamide
    44015
    YBE    		 2 C28 H37 N5 O4 InChI=1S/C28H37N5O4/c1-16
    -25(17(2)37-32-16)18-9-14
    -23-22(15-18)31-26(21-7-6
    -8-24(34)30-21)33(23)20-1
    2-10-19(11-13-20)29-27(35
    )36-28(3,4)5/h9,14-15,19-
    21H,6-8,10-13H2,1-5H3,(H,
    29,35)(H,30,34)/t19-,20+,
    21-/m0/s1;
    RZFKUAQHDVKWMN-HBMCJLEFSA-N    		 Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3)n(C3CCC(
    NC(=O)OC(C)(C)C)CC3)c2cc1; Cc1c(c(on1)C)
    c2ccc3c(c2)nc(n3C4CCC(CC4)NC(=O)OC(C)(C)
    C)C5CCCC(=O)N5; Cc1onc(C)c1c2ccc3n([C@H]
    4CC[C@H](CC4)NC(=O)OC(C)(C)C)c(nc3c2)[C@
    @H]5CCCC(=O)N5; Cc1c(c(on1)C)c2ccc3c(c2)
    nc(n3C4CCC(CC4)NC(=O)OC(C)(C)C)[C@@H]5CC
    CC(=O)N5; Cc1onc(C)c1c2ccc3n([CH]4CC[CH]
    (CC4)NC(=O)OC(C)(C)C)c(nc3c2)[CH]5CCCC(=
    O)N5    		 tert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate
    44016
    YBF    		 1 C27 H20 N4 O3 InChI=1S/C27H20N4O3/c32-2
    7(29-21-10-5-2-6-11-21)20
    -13-14-22(25(16-20)31(33)
    34)24-18-30(17-19-8-3-1-4
    -9-19)26-23(24)12-7-15-28
    -26/h1-16,18H,17H2,(H,29,
    32);
    AHZNVHKEQIDYLP-UHFFFAOYSA-N    		 [O-][N+](=O)c1cc(ccc1c1cn(Cc2ccccc2)c2nc
    ccc21)C(=O)Nc1ccccc1; [O-][N+](=O)c1cc(c
    cc1c2cn(Cc3ccccc3)c4ncccc24)C(=O)Nc5cccc
    c5; c1ccc(cc1)Cn2cc(c3c2nccc3)c4ccc(cc4[
    N+](=O)[O-])C(=O)Nc5ccccc5    		 (4M)-4-(1-benzyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-nitro-N-phenylbenzamide
    44017
    YBG    		 4 C43 H81 O13 P InChI=1S/C43H81O13P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-37(45)55
    -35(34-54-57(51,52)56-43-
    41(49)39(47)38(46)40(48)4
    2(43)50)33-53-36(44)31-29
    -27-25-23-21-19-16-14-12-
    10-8-6-4-2/h17-18,35,38-4
    3,46-50H,3-16,19-34H2,1-2
    H3,(H,51,52)/b18-17+/t35-
    ,38-,39+,40-,41+,42+,43-/
    m0/s1;
    PDLAMJKMOKWLAJ-QDJAQJDBSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O
    C1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O
    C(=O)CCCCCCC/C=C/CCCCCCCC; CCCCCCCCCCCCC
    CCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)
    O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCC
    CCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](
    O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCC
    CCCC=CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C
    @@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@@H](
    O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCC
    C/C=C/CCCCCCCC    		 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoinositol
    44018
    YBH
    ZINC000016051416    		 2 C29 H28 N4 O6 S InChI=1S/C29H28N4O6S/c34-
    18-20(16-27(35)36)32-29(3
    8)22(25-9-5-15-40-25)6-3-
    4-14-30-28(37)19-10-12-21
    (13-11-19)39-26-17-31-23-
    7-1-2-8-24(23)33-26/h1-2,
    5,7-13,15,17-18,20,22H,3-
    4,6,14,16H2,(H,30,37)(H,3
    2,38)(H,35,36)/t20-,22-/m
    0/s1;
    DJLHSAXTGGXZPX-UNMCSNQZSA-N    		 c1ccc2c(c1)ncc(n2)Oc3ccc(cc3)C(=O)NCCCCC
    (c4cccs4)C(=O)NC(CC(=O)O)C=O; OC(=O)C[CH
    ](NC(=O)[CH](CCCCNC(=O)c1ccc(Oc2cnc3cccc
    c3n2)cc1)c4sccc4)C=O; OC(=O)C[C@H](NC(=O
    )[C@@H](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)
    cc1)c4sccc4)C=O; O=C(O)CC(C=O)NC(=O)C(c1
    sccc1)CCCCNC(=O)c4ccc(Oc2nc3c(nc2)cccc3)
    cc4; c1ccc2c(c1)ncc(n2)Oc3ccc(cc3)C(=O)N
    CCCC[C@@H](c4cccs4)C(=O)N[C@@H](CC(=O)O)
    C=O    		 4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID
    44019
    YBJ    		 0 C7 H15 N O3 InChI=1S/C7H15NO3/c1-4-7(
    10-2)5(8)3-6(9)11-4/h4-7,
    9H,3,8H2,1-2H3/t4-,5-,6?,
    7-/m0/s1;
    ZECQVPSAXSIXIC-KQXJUZEQSA-N    		 CO[CH]1[CH](N)C[CH](O)O[CH]1C; CC1C(C(CC
    (O1)O)N)OC; C[C@H]1[C@@H]([C@H](C[C@H](O
    1)O)N)OC; CO[C@@H]1[C@@H](N)C[C@H](O)O[C
    @H]1C    		 (2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol;
    L-actinosamine
    44020
    YBK    		 1 C28 H25 F5 N4 O4 InChI=1S/C28H25F5N4O4/c1-
    14-9-16-10-17(11-20(41-4)
    23(16)37-36-14)25(38)34-1
    3-27(40,28(31,32)33)21-12
    -19(26(2,3)39)22(30)24(35
    -21)15-5-7-18(29)8-6-15/h
    5-12,39-40H,13H2,1-4H3,(H
    ,34,38)/t27-/m0/s1;
    XMOSIGSMKGYOBC-MHZLTWQESA-N    		 Cc1cc2cc(cc(c2nn1)OC)C(=O)NCC(c3cc(c(c(n
    3)c4ccc(cc4)F)F)C(C)(C)O)(C(F)(F)F)O; Cc
    1cc2cc(cc(c2nn1)OC)C(=O)NC[C@](c3cc(c(c(
    n3)c4ccc(cc4)F)F)C(C)(C)O)(C(F)(F)F)O; C
    Oc1cc(cc2cc(C)nnc12)C(=O)NC[C](O)(c3cc(c
    (F)c(n3)c4ccc(F)cc4)C(C)(C)O)C(F)(F)F; C
    C(C)(O)c1cc(nc(c2ccc(F)cc2)c1F)C(O)(CNC(
    =O)c1cc2cc(C)nnc2c(c1)OC)C(F)(F)F; COc1c
    c(cc2cc(C)nnc12)C(=O)NC[C@](O)(c3cc(c(F)
    c(n3)c4ccc(F)cc4)C(C)(C)O)C(F)(F)F    		 8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide
    44021
    YBL    		 1 C17 H17 Cl2 N O InChI=1S/C17H17Cl2NO/c1-3
    -12(2)21-17(14-5-4-8-20-1
    1-14)9-13-6-7-15(18)10-16
    (13)19/h4-12H,3H2,1-2H3/t
    12-/m0/s1;
    GDYZZBINQYUQBF-LBPRGKRZSA-N    		 CC[CH](C)OC(=Cc1ccc(Cl)cc1Cl)c2cccnc2; C
    C[C@@H](C)O/C(=C\c1ccc(cc1Cl)Cl)/c2cccnc
    2; CCC(C)OC(=Cc1ccc(cc1Cl)Cl)c2cccnc2; C
    C[C@@H](C)OC(=C\c1ccc(Cl)cc1Cl)/c2cccnc2
    ; Clc1ccc(/C=C(\OC(C)CC)c2cccnc2)c(Cl)c1    		 3-[(Z)-1-{[(2S)-butan-2-yl]oxy}-2-(2,4-dichlorophenyl)ethenyl]pyridine
    44022
    YBM
    CHEMBL5219075    		 4 C11 H18 N5 O5 P InChI=1S/C11H18N5O5P/c12-
    11-15-8-6(4-14-9(8)10(18)
    16-11)3-13-7(5-17)1-2-22(
    19,20)21/h4,7,13-14,17H,1
    -3,5H2,(H2,19,20,21)(H3,1
    2,15,16,18)/t7-/m0/s1;
    WDBHHLGLZFXXDD-ZETCQYMHSA-N    		 c1c(c2c([nH]1)c(nc(n2)N)O)CNC(CCP(=O)(O)
    O)CO; Nc1nc(O)c2[nH]cc(CN[CH](CO)CC[P](O
    )(O)=O)c2n1; c1c(c2c([nH]1)c(nc(n2)N)O)C
    N[C@@H](CCP(=O)(O)O)CO; O=P(O)(O)CCC(CO)
    NCc1c[NH]c2c(O)nc(N)nc21; Nc1nc(O)c2[nH]
    cc(CN[C@H](CO)CC[P](O)(O)=O)c2n1    		 [(3S)-3-{[(2-amino-4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}-4-hydroxybutyl]phosphonic acid
    44023
    YBN
    CHEMBL2312449
    ZINC000095594473    		 3 C22 H23 N O4 S InChI=1S/C22H23NO4S/c1-25
    -17-6-4-5-15(13-17)14-26-
    22(24)21-20(27-16-9-11-23
    -12-10-16)18-7-2-3-8-19(1
    8)28-21/h2-8,13,16,23H,9-
    12,14H2,1H3;
    GEVWCNOQZDSSIG-UHFFFAOYSA-N    		 COc1cccc(COC(=O)c2sc3ccccc3c2OC4CCNCC4)c
    1; O=C(OCc1cccc(OC)c1)c4sc2ccccc2c4OC3CC
    NCC3; COc1cccc(c1)COC(=O)c2c(c3ccccc3s2)
    OC4CCNCC4    		 3-methoxybenzyl 3-(piperidin-4-yloxy)-1-benzothiophene-2-carboxylate
    44024
    YBO    		 2 C24 H20 F2 N4 O4 S2 InChI=1S/C24H20F2N4O4S2/c
    25-16-6-4-15(5-7-16)22-17
    (9-14-3-8-21(18(26)10-14)
    36(27,33)34)20(11-13-1-2-
    13)30(29-22)24-28-19(12-3
    5-24)23(31)32/h3-8,10,12-
    13H,1-2,9,11H2,(H,31,32)(
    H2,27,33,34);
    XAHAUTPHLZAEKK-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc
    (F)cc4)c5scc(n5)C(O)=O)cc1F; NS(=O)(=O)c
    1ccc(cc1F)Cc1c(nn(c2nc(cs2)C(=O)O)c1CC1C
    C1)c1ccc(F)cc1; c1cc(ccc1c2c(c(n(n2)c3nc
    (cs3)C(=O)O)CC4CC4)Cc5ccc(c(c5)F)S(=O)(=
    O)N)F    		 (2P)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
    44025
    YBP    		 1 C12 H11 Cl N2 O InChI=1S/C12H11ClN2O/c1-2
    -11(16)14-10-7-6-8-4-3-5-
    9(13)12(8)15-10/h3-7H,2H2
    ,1H3,(H,14,15,16);
    YMMWAAJZXZXXIN-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc2cccc(Cl)c2n1; CCC(=O)Nc1cc
    c2cccc(c2n1)Cl    		 ~{N}-(8-chloranylquinolin-2-yl)propanamide
    44026
    YBR    		 0 C6 H11 N O4 InChI=1S/C6H11NO4/c1-7-4(
    6(10)11)2-3-5(8)9/h4,7H,2
    -3H2,1H3,(H,8,9)(H,10,11)
    /t4-/m1/s1;
    XLBVNMSMFQMKEY-SCSAIBSYSA-N    		 CN[CH](CCC(O)=O)C(O)=O; CNC(CCC(=O)O)C(=
    O)O; CN[C@H](CCC(=O)O)C(=O)O; CN[C@H](CC
    C(O)=O)C(O)=O    		 N-methyl-D-glutamic acid
    44027
    YBS
    CHEMBL4298172
    DB16987    		 1 C23 H23 N3 O2 InChI=1S/C23H23N3O2/c27-2
    2(20-7-4-12-25-21(20)19-8
    -13-24-14-9-19)26-15-10-2
    3(28,11-16-26)17-18-5-2-1
    -3-6-18/h1-9,12-14,28H,10
    -11,15-17H2;
    XKUZMIUSBMCVPP-UHFFFAOYSA-N    		 c1ccc(cc1)CC2(CCN(CC2)C(=O)c3cccnc3c4ccn
    cc4)O; OC1(CCN(CC1)C(=O)c2cccnc2c3ccncc3
    )Cc4ccccc4    		 [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone
    44028
    YBT    		 17 C8 H19 N O5 Y InChI=1S/C8H19NO5.Y/c10-3
    -1-9(2-4-11)8(5-12,6-13)7
    -14;/h10-14H,1-7H2;;
    KSJVCBJVYSTBHB-UHFFFAOYSA-N    		 C1C[OH][Y]234[N]1(CC[OH]2)C(C[OH]3)(C[OH
    ]4)CO; C1C[O@@H][Y]234[N]1(CC[O@@H]2)C(C
    [OH]3)(C[OH]4)CO; [Y].OCCN(CCO)C(CO)(CO)
    CO    		 BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE YTTRIUM
    44029
    YBU    		 1 C9 H7 N3 O InChI=1S/C9H7N3O/c10-6-8-
    11-12-9(13-8)7-4-2-1-3-5-
    7/h1-6,10H/b10-6-;
    YVGIABMOZOZHSD-POHAHGRESA-N    		 [H]/N=C\c1nnc(o1)c2ccccc2; c1ccc(cc1)c2n
    nc(o2)C=N; N=Cc1oc(nn1)c2ccccc2    		 (5-phenyl-1,3,4-oxadiazol-2-yl)methanimine
    44030
    YBV
    CHEMBL4853420    		 2 C8 H11 Cl N4 O InChI=1S/C8H11ClN4O/c1-13
    -8(14)7(9)6(4-11-13)12-5-
    2-10-3-5/h4-5,10,12H,2-3H
    2,1H3;
    GZHCENKGUMJQPY-UHFFFAOYSA-N    		 CN1C(=O)C(=C(C=N1)NC2CNC2)Cl; CN1N=CC(=C
    (Cl)C1=O)NC2CNC2    		 5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one
    44031
    YBX    		 0 C4 H8 O2 S InChI=1S/C4H8O2S/c1-2-7-3
    -4(5)6/h2-3H2,1H3,(H,5,6);
    VJIKFWJCVWFZIN-UHFFFAOYSA-N    		 CCSCC(=O)O; CCSCC(O)=O; O=C(O)CSCC (ethylsulfanyl)acetic acid
    44032
    YBY
    CHEMBL1236892
    ZINC000035802305    		 1 C15 H17 I N2 O8 InChI=1S/C15H17IN2O8/c16-
    8-5-7(1-3-11(8)19)6-10(14
    (24)25)18-15(26)17-9(13(2
    2)23)2-4-12(20)21/h1,3,5,
    9-10,19H,2,4,6H2,(H,20,21
    )(H,22,23)(H,24,25)(H2,17
    ,18,26)/t9-,10-/m0/s1;
    GUNPTUQXZIVQBT-UWVGGRQHSA-N    		 c1cc(c(cc1C[C@@H](C(=O)O)NC(=O)N[C@@H](C
    CC(=O)O)C(=O)O)I)O; c1cc(c(cc1CC(C(=O)O)
    NC(=O)NC(CCC(=O)O)C(=O)O)I)O; OC(=O)CC[C
    @H](NC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O
    )C(O)=O; Ic1cc(ccc1O)CC(C(=O)O)NC(=O)NC(
    C(=O)O)CCC(=O)O; OC(=O)CC[CH](NC(=O)N[CH
    ](Cc1ccc(O)c(I)c1)C(O)=O)C(O)=O    		 N-{[(1S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]carbamoyl}-L-glutamic acid;
    (S)-2-(3-((S)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl)ureido)pentanedioic acid
    44033
    YBZ    		 1 C9 H7 N3 S InChI=1S/C9H7N3S/c10-6-8-
    11-12-9(13-8)7-4-2-1-3-5-
    7/h1-6,10H/b10-6-;
    QVNBGQAFZXYKBT-POHAHGRESA-N    		 N=Cc1sc(nn1)c2ccccc2; c1ccc(cc1)c2nnc(s2
    )C=N; [H]/N=C\c1nnc(s1)c2ccccc2    		 (5-phenyl-1,3,4-thiadiazol-2-yl)methanimine
    44034
    YC0    		 1 C33 H46 N2 O6 InChI=1S/C33H46N2O6/c1-19
    -20-8-9-24-31(4,21(20)16-
    23(37)26(19)38)13-15-33(6
    )25-17-30(3,12-10-29(25,2
    )11-14-32(24,33)5)35-28(4
    0)34-22(18-36)27(39)41-7/
    h8-9,16,22,25,36,38H,10-1
    5,17-18H2,1-7H3,(H2,34,35
    ,40)/t22-,25+,29+,30+,31-
    ,32+,33-/m0/s1;
    PJLZTFVARNCYGK-CPKSEDGTSA-N    		 CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C
    4CC(CC5)(C)NC(=O)NC(CO)C(=O)OC)C)C)C)C)O
    ; CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4(
    [C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)NC(=O
    )N[C@@H](CO)C(=O)OC)C)C)C)C)O; COC(=O)[C
    @H](CO)NC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(
    C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@
    ]3(C)[C@@H]2C1)C; COC(=O)[CH](CO)NC(=O)N
    [C]1(C)CC[C]2(C)CC[C]3(C)C4=CC=C5C(=C(O)
    C(=O)C=C5[C]4(C)CC[C]3(C)[CH]2C1)C    		 methyl (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]-3-oxidanyl-propanoate
    44035
    YC1
    CHEMBL333985
    ZINC000001492386    		 1 C19 H16 N2 O2 InChI=1S/C19H16N2O2/c22-1
    3-15-10-11-18(23-15)19-16
    -8-4-5-9-17(16)21(20-19)1
    2-14-6-2-1-3-7-14/h1-11,2
    2H,12-13H2;
    OQQVFCKUDYMWGV-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2c3ccccc3c(n2)c4ccc(o4)CO; O
    Cc1oc(cc1)c2nn(Cc3ccccc3)c4ccccc24    		 [5-[1-(phenylmethyl)indazol-3-yl]furan-2-yl]methanol
    44036
    YC2
    CHEMBL510924
    ZINC000039112304    		 1 C19 H24 I N3 O8 InChI=1S/C19H24IN3O8/c20-
    12-6-4-11(5-7-12)16(26)21
    -10-2-1-3-13(17(27)28)22-
    19(31)23-14(18(29)30)8-9-
    15(24)25/h4-7,13-14H,1-3,
    8-10H2,(H,21,26)(H,24,25)
    (H,27,28)(H,29,30)(H2,22,
    23,31)/t13-,14-/m0/s1;
    ROXRILBFJQYPNZ-KBPBESRZSA-N    		 OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)c1ccc
    (I)cc1)C(O)=O)C(O)=O; O=C(c1ccc(I)cc1)NC
    CCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O; c1
    cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C
    @@H](CCC(=O)O)C(=O)O)I; OC(=O)CC[C@H](NC
    (=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O
    )C(O)=O; c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(
    =O)NC(CCC(=O)O)C(=O)O)I    		 N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-glutamic acid;
    (S)-2-(3-((S)-1-carboxy-(4-iodobenzamido)pentyl)ureido)pentanedioic acid
    44037
    YC3    		 0 C16 H17 N O2 S InChI=1S/C16H17NO2S/c17-1
    5(16(18)19)9-11-4-3-6-12(
    8-11)14-7-2-1-5-13(14)10-
    20/h1-8,15,20H,9-10,17H2,
    (H,18,19)/t15-/m0/s1;
    NBALBHDXCXZFNI-HNNXBMFYSA-N    		 N[C@@H](Cc1cccc(c1)c2ccccc2CS)C(O)=O; c1
    ccc(c(c1)CS)c2cccc(c2)C[C@@H](C(=O)O)N;
    N[CH](Cc1cccc(c1)c2ccccc2CS)C(O)=O; c1cc
    c(c(c1)CS)c2cccc(c2)CC(C(=O)O)N; SCc1ccc
    cc1c1cccc(CC(N)C(=O)O)c1    		 3-[2-(sulfanylmethyl)phenyl]-L-phenylalanine
    44038
    YC4
    CHEMBL4871852    		 2 C9 H13 Cl N4 O InChI=1S/C9H13ClN4O/c1-14
    -9(15)8(10)7(5-12-14)13-6
    -2-3-11-4-6/h5-6,11,13H,2
    -4H2,1H3/t6-/m0/s1;
    VEVITSUXBQZDFS-LURJTMIESA-N    		 CN1C(=O)C(=C(C=N1)NC2CCNC2)Cl; CN1N=CC(=
    C(Cl)C1=O)N[C@H]2CCNC2; CN1C(=O)C(=C(C=N
    1)N[C@H]2CCNC2)Cl; CN1N=CC(=C(Cl)C1=O)N[
    CH]2CCNC2    		 4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one
    44039
    YC5
    ZINC000020247140    		 1 C6 H6 F N S InChI=1S/C6H6FNS/c7-5-3-4
    (9)1-2-6(5)8/h1-3,9H,8H2;
    MAOWDGRYXPTHRM-UHFFFAOYSA-N    		 c1cc(c(cc1S)F)N; Nc1ccc(S)cc1F 4-azanyl-3-fluoranyl-benzenethiol
    44040
    YC8
    CHEMBL3774845    		 4 C16 H16 N2 O3 InChI=1S/C16H16N2O3/c19-1
    5(8-4-7-12-5-2-1-3-6-12)1
    8-14-11-17-10-9-13(14)16(
    20)21/h1-3,5-6,9-11H,4,7-
    8H2,(H,18,19)(H,20,21);
    FLWYUGQMDDTDDS-UHFFFAOYSA-N    		 c1ccc(cc1)CCCC(=O)Nc2cnccc2C(=O)O; OC(=O
    )c1ccncc1NC(=O)CCCc2ccccc2    		 3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid
    44041
    YC9
    CHEMBL2414637
    ZINC000096282358    		 4 C11 H17 N4 O5 P InChI=1S/C11H17N4O5P/c16-
    5-8(1-2-21(18,19)20)12-3-
    7-4-13-10-9(7)14-6-15-11(
    10)17/h4,6,8,12-13,16H,1-
    3,5H2,(H,14,15,17)(H2,18,
    19,20)/t8-/m1/s1;
    YYXVNWBGVIIBOW-MRVPVSSYSA-N    		 OC[C@@H](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)N
    C=Nc12; OC[CH](CC[P](O)(O)=O)NCc1c[nH]c2
    C(=O)NC=Nc12; c1c(c2c([nH]1)C(=O)NC=N2)C
    NC(CCP(=O)(O)O)CO; O=P(O)(O)CCC(CO)NCc1c
    [NH]c2c1N=CNC2=O; c1c(c2c([nH]1)C(=O)NC=
    N2)CN[C@H](CCP(=O)(O)O)CO    		 [(3R)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid
    44042
    YCB    		 1 C25 H34 N6 InChI=1S/C25H34N6/c1-31(2
    )16-6-13-27-25-29-23-10-9
    -21(20-7-4-3-5-8-20)17-22
    (23)24(30-25)28-18-19-11-
    14-26-15-12-19/h3-5,7-10,
    17,19,26H,6,11-16,18H2,1-
    2H3,(H2,27,28,29,30);
    ZQESDCZQQXAWMA-UHFFFAOYSA-N    		 CN(C)CCCNc1nc(NCC2CCNCC2)c3cc(ccc3n1)c4c
    cccc4; CN(C)CCCNc1nc2ccc(cc2c(n1)NCC3CCN
    CC3)c4ccccc4    		 ~{N}2-[3-(dimethylamino)propyl]-6-phenyl-~{N}4-(piperidin-4-ylmethyl)quinazoline-2,4-diamine
    44043
    YCC    		 1 C34 H46 N2 O6 InChI=1S/C34H46N2O6/c1-20
    -21-8-9-24-31(4,22(21)16-
    23(37)26(20)38)13-15-33(6
    )25-17-30(3,12-10-29(25,2
    )11-14-32(24,33)5)35-28(4
    0)36-34(18-42-19-34)27(39
    )41-7/h8-9,16,25,38H,10-1
    5,17-19H2,1-7H3,(H2,35,36
    ,40)/t25-,29-,30-,31+,32-
    ,33+/m1/s1;
    DSRGJYYWXNYGJM-MRZDQBBQSA-N    		 COC(=O)C1(COC1)NC(=O)N[C@]2(C)CC[C@]3(C)
    CC[C@]4(C)C5=CC=C6C(=C(O)C(=O)C=C6[C@]5(
    C)CC[C@@]4(C)[C@@H]3C2)C; CC1=C(C(=O)C=C
    2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(
    [C@H]4C[C@](CC5)(C)NC(=O)NC6(COC6)C(=O)O
    C)C)C)C)C)O; COC(=O)C1(COC1)NC(=O)N[C]2(
    C)CC[C]3(C)CC[C]4(C)C5=CC=C6C(=C(O)C(=O)
    C=C6[C]5(C)CC[C]4(C)[CH]3C2)C; CC1=C(C(=
    O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(
    C)NC(=O)NC6(COC6)C(=O)OC)C)C)C)C)O    		 methyl 3-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]oxetane-3-carboxylate
    44044
    YCD    		 1 C16 H18 F N2 O7 P InChI=1S/C16H18FN2O7P/c1-
    9-15(20)13(12(6-18-9)8-26
    -27(23,24)25)7-19-14-4-10
    (16(21)22)2-3-11(14)5-17/
    h2-4,6,19-20H,5,7-8H2,1H3
    ,(H,21,22)(H2,23,24,25);
    MGRVCHMHEIIJND-UHFFFAOYSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CNc2cc(ccc2CF)C(O
    )=O)c1O; Oc1c(CNc2cc(ccc2CF)C(=O)O)c(cnc
    1C)COP(=O)(O)O; Cc1c(c(c(cn1)COP(=O)(O)O
    )CNc2cc(ccc2CF)C(=O)O)O    		 (4~{R})-4-(fluoranylmethyl)-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid
    44045
    YCE
    ZINC000096282363    		 2 C10 H15 N4 O5 P InChI=1S/C10H15N4O5P/c15-
    7(4-20(17,18)19)3-11-1-6-
    2-12-9-8(6)13-5-14-10(9)1
    6/h2,5,7,11-12,15H,1,3-4H
    2,(H,13,14,16)(H2,17,18,1
    9)/t7-/m1/s1;
    GLYTVTTVHOOYFN-SSDOTTSWSA-N    		 O[C@H](CNCc1c[nH]c2C(=O)NC=Nc12)C[P](O)(
    O)=O; O[CH](CNCc1c[nH]c2C(=O)NC=Nc12)C[P
    ](O)(O)=O; c1c(c2c([nH]1)C(=O)NC=N2)CNCC
    (CP(=O)(O)O)O; O=P(O)(O)CC(O)CNCc1c[NH]c
    2c1N=CNC2=O; c1c(c2c([nH]1)C(=O)NC=N2)CN
    C[C@H](CP(=O)(O)O)O    		 [(2R)-2-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}propyl]phosphonic acid
    44046
    YCF
    ZINC000095920503    		 1 C19 H24 N10 O3 InChI=1S/C19H24N10O3/c1-1
    1(24-26-17(20)28-31)13-3-
    7-15(8-4-13)22-19(30)23-1
    6-9-5-14(6-10-16)12(2)25-
    27-18(21)29-32/h3-10,31-3
    2H,1-2H3,(H3,20,26,28)(H3
    ,21,27,29)(H2,22,23,30)/b
    24-11+,25-12+;
    VVGIJVMXIRYKIO-DHSUVYDUSA-N    		 CC(=NNC(N)=NO)c1ccc(NC(=O)Nc2ccc(cc2)C(C
    )=NNC(=N)NO)cc1; O=C(Nc1ccc(cc1)\C(=N\NC
    (=N\O)\N)C)Nc2ccc(\C(=N\NC(=[N@H])NO)C)c
    c2; CC(=NNC(=NO)N)c1ccc(cc1)NC(=O)Nc2ccc
    (cc2)C(=NNC(=N)NO)C; CC(=N/N/C(N)=N/O)\c
    1ccc(NC(=O)Nc2ccc(cc2)C(/C)=N/NC(=N)NO)c
    c1; [H]/N=C(\N/N=C(\C)/c1ccc(cc1)NC(=O)N
    c2ccc(cc2)/C(=N/N/C(=N/O)/N)/C)/NO    		 (2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarbamimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}phenyl)ethylidene]hydrazinecarboximidamide
    44047
    YCG
    CHEMBL5285548    		 1 C18 H19 N3 O InChI=1S/C18H19N3O/c1-13-
    6-4-5-7-15(13)16-12-18(2,
    3)21(20-16)17(22)14-8-10-
    19-11-9-14/h4-11H,12H2,1-
    3H3;
    YQBXKJJOBGJGKY-UHFFFAOYSA-N    		 Cc1ccccc1C2=NN(C(C2)(C)C)C(=O)c3ccncc3;
    Cc1ccccc1C2=NN(C(=O)c3ccncc3)C(C)(C)C2    		 [5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone
    44048
    YCH    		 12 C3 H7 B O4 InChI=1S/C3H7BO4/c5-1-3-2
    -7-4(6)8-3/h3,5-6H,1-2H2/
    t3-/m0/s1;
    HXGHIZVNPXUHFK-VKHMYHEASA-N    		 OC[CH]1COB(O)O1; OC[C@H]1COB(O)O1; B1(OC
    C(O1)CO)O; B1(OC[C@@H](O1)CO)O    		 [(4~{S})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol
    44049
    YCI    		 2 C16 H10 F N O6 S InChI=1S/C16H10FNO6S/c17-
    25(22,23)24-10-6-4-9(5-7-
    10)11-2-1-3-12-14(11)18-8
    -13(15(12)19)16(20)21/h1-
    8H,(H,18,19)(H,20,21);
    RUPVSIWTYCGYAC-UHFFFAOYSA-N    		 OC(=O)C1=CNc2c(cccc2c3ccc(O[S](F)(=O)=O)
    cc3)C1=O; c1cc(c2c(c1)C(=O)C(=CN2)C(=O)O
    )c3ccc(cc3)OS(=O)(=O)F; FS(=O)(=O)Oc1ccc
    (cc1)c1cccc2c1NC=C(C2=O)C(=O)O    		 8-{4-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    44050
    YCJ
    CHEMBL5276973    		 1 C25 H26 N2 O2 InChI=1S/C25H26N2O2/c1-19
    -7-8-22(21-9-13-26-14-10-
    21)23(17-19)24(28)27-15-1
    1-25(29,12-16-27)18-20-5-
    3-2-4-6-20/h2-10,13-14,17
    ,29H,11-12,15-16,18H2,1H3;
    SUPCEIFGZKXNGG-UHFFFAOYSA-N    		 Cc1ccc(c2ccncc2)c(c1)C(=O)N3CCC(O)(CC3)C
    c4ccccc4; Cc1ccc(c(c1)C(=O)N2CCC(CC2)(Cc
    3ccccc3)O)c4ccncc4    		 (5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone
    44051
    YCK    		 0 C17 H35 N4 O8 P InChI=1S/C17H35N4O8P/c1-1
    1(2)9-12(18)15(24)21-8-7-
    19-13(22)5-6-20-16(25)14(
    23)17(3,4)10-29-30(26,27)
    28/h11-12,14,23H,5-10,18H
    2,1-4H3,(H,19,22)(H,20,25
    )(H,21,24)(H2,26,27,28)/t
    12-,14-/m0/s1;
    OHVFVHYHCFDMRA-JSGCOSHPSA-N    		 CC(C)CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)C
    OP(=O)(O)O)O)N; O=P(O)(O)OCC(C)(C)C(O)C(
    =O)NCCC(=O)NCCNC(=O)C(N)CC(C)C; CC(C)C[C
    @@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C
    )COP(=O)(O)O)O)N; CC(C)C[C@H](N)C(=O)NCC
    NC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)
    =O; CC(C)C[CH](N)C(=O)NCCNC(=O)CCNC(=O)[
    CH](O)C(C)(C)CO[P](O)(O)=O    		 N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide
    44052
    YCL
    CHEMBL1962360
    ZINC000073242999    		 1 C15 H19 Cl N4 O4 InChI=1S/C15H19ClN4O4/c16
    -8-12(17)19-7-3-6-11(13(1
    8)21)20-14(22)9-4-1-2-5-1
    0(9)15(23)24/h1-2,4-5,11H
    ,3,6-8H2,(H2,17,19)(H2,18
    ,21)(H,20,22)(H,23,24)/t1
    1-/m0/s1;
    VUCFCRGOVAAFJN-NSHDSACASA-N    		 [H]/N=C(/CCl)\NCCC[C@@H](C(=O)N)NC(=O)c1
    ccccc1C(=O)O; c1ccc(c(c1)C(=O)NC(CCCNC(=
    N)CCl)C(=O)N)C(=O)O; NC(=O)[CH](CCCNC(=N
    )CCl)NC(=O)c1ccccc1C(O)=O; NC(=O)[C@H](C
    CCNC(=N)CCl)NC(=O)c1ccccc1C(O)=O; ClCC(=
    [N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O    		 2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid;
    o-Cl-amidine
    44053
    YCM
    DB02987
    ZINC000001596714    		 0 C5 H10 N2 O3 S InChI=1S/C5H10N2O3S/c6-3(
    5(9)10)1-11-2-4(7)8/h3H,1
    -2,6H2,(H2,7,8)(H,9,10)/t
    3-/m0/s1;
    VFKYKPOTSJWPIU-VKHMYHEASA-N    		 N[C@@H](CSCC(N)=O)C(O)=O; C([C@@H](C(=O)
    O)N)SCC(=O)N; N[CH](CSCC(N)=O)C(O)=O; C(
    C(C(=O)O)N)SCC(=O)N; O=C(O)C(N)CSCC(=O)N    		 S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE;
    CYSTEINE-S-ACETAMIDE
    44054
    YCN
    CHEMBL19880
    ZINC000005850273    		 2 C8 H20 N4 InChI=1S/C8H20N4/c1-2-10-
    5-6-12-8-7-11-4-3-9-1/h9-
    12H,1-8H2;
    QBPPRVHXOZRESW-UHFFFAOYSA-N    		 C1CNCCNCCNCCN1 1,4,7,10-tetraazacyclododecane;
    Cyclen
    44055
    YCO
    ZINC000098209635    		 0 C15 H16 N3 O8 P InChI=1S/C15H16N3O8P/c19-
    9-5-13(26-12(9)7-24-27(21
    ,22)23)18-6-11-14(17-15(1
    8)20)16-8-3-1-2-4-10(8)25
    -11/h1-4,6,9,12-13,19H,5,
    7H2,(H,16,17,20)(H2,21,22
    ,23)/t9-,12+,13+/m0/s1;
    CEYLCTLUVICBGV-ZWKOPEQDSA-N    		 c1ccc2c(c1)N=C3C(=CN(C(=O)N3)[C@H]4C[C@@
    H]([C@H](O4)COP(=O)(O)O)O)O2; O[CH]1C[CH
    ](O[CH]1CO[P](O)(O)=O)N2C=C3Oc4ccccc4N=C
    3NC2=O; c1ccc2c(c1)N=C3C(=CN(C(=O)N3)C4C
    C(C(O4)COP(=O)(O)O)O)O2; O=P(O)(O)OCC4OC
    (N2C(=O)NC1=Nc3ccccc3OC1=C2)CC4O; O[C@H]
    1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3Oc4
    ccccc4N=C3NC2=O    		 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrimido[5,4-b][1,4]benzoxazin-2(3H)-one
    44056
    YCP
    CHEMBL322883
    ZINC000000157015    		 23 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6(9)
    5-3-1-2-4-7-5/h5,7H,1-4H2
    ,(H,8,9)/t5-/m0/s1;
    HXEACLLIILLPRG-YFKPBYRVSA-N    		 OC(=O)[C@@H]1CCCCN1; C1CCNC(C1)C(=O)O; C
    1CCN[C@@H](C1)C(=O)O; OC(=O)[CH]1CCCCN1    		 (2S)-piperidine-2-carboxylic acid
    44057
    YCQ    		 1 C30 H46 O5 InChI=1S/C30H46O5/c1-16(2
    )18(4)21(31)13-17(3)19-9-
    10-28(6)23-8-7-20-25(26(3
    4)35)22(32)14-24(33)30(20
    )15-29(23,30)12-11-27(19,
    28)5/h16-17,19-20,22-25,3
    2-33H,4,7-15H2,1-3,5-6H3,
    (H,34,35)/t17?,19-,20?,22
    ?,23+,24?,25?,27-,28+,29+
    ,30-/m1/s1;
    ZWHOUWGCSQPCER-QWBVHANISA-N    		 CC(C)C(=C)C(=O)CC(C)C1CCC2(C1(CCC34C2CCC
    5C3(C4)C(CC(C5C(=O)O)O)O)C)C; CC(C)C(=C)
    C(=O)CC(C)C1CCC2(C)C3CCC4C(C(=O)O)C(O)CC
    (O)C44CC34CCC12C; C[C@H](CC(=O)C(=C)C(C)
    C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC
    [C@@H]5[C@]3(C4)[C@H](C[C@H]([C@H]5C(=O)
    O)O)O)C)C; CC(C)C(=C)C(=O)C[C@@H](C)[C@H
    ]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H]([C@H]
    (O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)C(O
    )=O; CC(C)C(=C)C(=O)C[CH](C)[CH]1CC[C]2(
    C)[CH]3CC[CH]4[CH]([CH](O)C[CH](O)[C]45C
    [C]35CC[C]12C)C(O)=O    		 1alpha,3beta-dihydroxy-14-methyl-23-oxo-5beta,14beta,17alpha-9,19-cycloergost-24(28)-ene-4alpha-carboxylic acid
    44058
    YCR    		 1 C21 H18 Cl N5 O4 InChI=1S/C21H18ClN5O4/c1-
    10-14(18(28)17-11(2)24-26
    (4)19(17)29)5-6-15-16(10)
    20(30)27(21(31)25(15)3)13
    -7-12(22)8-23-9-13/h5-9,2
    9H,1-4H3;
    ZDFUPKNNXCMBBV-UHFFFAOYSA-N    		 Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(c4cn
    cc(Cl)c4)C(=O)c3c2C; Cc1c(ccc2c1C(=O)N(C
    (=O)N2C)c3cc(cnc3)Cl)C(=O)c4c(nn(c4O)C)C    		 3-(5-chloranylpyridin-3-yl)-6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-quinazoline-2,4-dione
    44059
    YCS
    ZINC000000616098    		 1 C9 H10 Br N O2 InChI=1S/C9H10BrNO2/c1-6(
    9(11)12)13-8-4-2-7(10)3-5
    -8/h2-6H,1H3,(H2,11,12)/t
    6-/m1/s1;
    GBEDJWZQBGSKBM-ZCFIWIBFSA-N    		 C[CH](Oc1ccc(Br)cc1)C(N)=O; CC(C(=O)N)Oc
    1ccc(cc1)Br; C[C@H](C(=O)N)Oc1ccc(cc1)Br
    ; C[C@@H](Oc1ccc(Br)cc1)C(N)=O    		 (2~{R})-2-(4-bromanylphenoxy)propanamide
    44060
    YCT    		 0 C17 H34 N3 O9 P InChI=1S/C17H34N3O9P/c1-1
    1(2)9-12(18)16(24)28-8-7-
    19-13(21)5-6-20-15(23)14(
    22)17(3,4)10-29-30(25,26)
    27/h11-12,14,22H,5-10,18H
    2,1-4H3,(H,19,21)(H,20,23
    )(H2,25,26,27)/t12-,14-/m
    0/s1;
    MUSPDHOUGBMSMQ-JSGCOSHPSA-N    		 CC(C)CC(C(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)C
    OP(=O)(O)O)O)N; CC(C)C[C@H](N)C(=O)OCCNC
    (=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
    ; O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCC
    OC(=O)C(N)CC(C)C; CC(C)C[C@@H](C(=O)OCCN
    C(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
    )N; CC(C)C[CH](N)C(=O)OCCNC(=O)CCNC(=O)[
    CH](O)C(C)(C)CO[P](O)(O)=O    		 2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl L-leucinate
    44061
    YCU
    CHEMBL1738935
    ZINC000066156879    		 7 C17 H23 N5 O6 S2 InChI=1S/C17H23N5O6S2/c1-
    10-7-15(29-12(10)5-6-27-3
    )30(25,26)22-17(24)21-14-
    9-11(28-4)8-13(19-14)20-1
    6(23)18-2/h7-9H,5-6H2,1-4
    H3,(H4,18,19,20,21,22,23,
    24);
    ISWOCAVPQAAWOZ-UHFFFAOYSA-N    		 CNC(=O)Nc1cc(OC)cc(NC(=O)N[S](=O)(=O)c2s
    c(CCOC)c(C)c2)n1; Cc1cc(sc1CCOC)S(=O)(=O
    )NC(=O)Nc2cc(cc(n2)NC(=O)NC)OC    		 1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3-[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA;
    RO5207315
    44062
    YCV    		 1 C19 H19 N3 O4 InChI=1S/C19H19N3O4/c1-22
    (2)18(24)11-26-19-13(10-2
    3)7-12(8-17(19)25-3)14-5-
    4-6-16-15(14)9-20-21-16/h
    4-10H,11H2,1-3H3,(H,20,21
    );
    LDHIKLLVVUEYPE-UHFFFAOYSA-N    		 COc1cc(cc(C=O)c1OCC(=O)N(C)C)c2cccc3[nH]
    ncc23; CN(C)C(=O)COc1c(cc(cc1OC)c2cccc3c
    2cn[nH]3)C=O    		 2-[4-(1~{H}-indazol-4-yl)-2-methanoyl-6-methoxy-phenoxy]-~{N},~{N}-dimethyl-ethanamide
    44063
    YCW    		 1 C30 H29 N5 O3 InChI=1S/C30H29N5O3/c36-2
    9(19-7-8-26-27(10-19)32-3
    3-31-26)34-12-22-23(13-34
    )25-15-35(14-24(22)25)30(
    37)20-9-18-3-1-2-4-21(18)
    28(11-20)38-16-17-5-6-17/
    h1-4,7-11,17,22-25H,5-6,1
    2-16H2,(H,31,32,33)/t22-,
    23+,24+,25-;
    KXLCIXWJASBLBZ-UCDDGIFISA-N    		 O=C(c1cc2ccccc2c(OCC2CC2)c1)N1CC2C(C1)C1
    CN(CC21)C(=O)c1cc2nn[NH]c2cc1; c1ccc2c(c
    1)cc(cc2OCC3CC3)C(=O)N4CC5C6CN(CC6C5C4)C
    (=O)c7ccc8c(c7)nn[nH]8; O=C(N1C[CH]2[CH]
    (C1)[CH]3CN(C[CH]23)C(=O)c4cc(OCC5CC5)c6
    ccccc6c4)c7ccc8[nH]nnc8c7; O=C(N1C[C@@H]
    2[C@H](C1)[C@H]3CN(C[C@@H]23)C(=O)c4cc(O
    CC5CC5)c6ccccc6c4)c7ccc8[nH]nnc8c7; c1cc
    c2c(c1)cc(cc2OCC3CC3)C(=O)N4C[C@H]5[C@@H
    ]6CN(C[C@@H]6[C@H]5C4)C(=O)c7ccc8c(c7)nn
    [nH]8    		 [(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][4-(cyclopropylmethoxy)naphthalen-2-yl]methanone
    44064
    YCX    		 2 C15 H27 N3 O16 P2 InChI=1S/C15H27N3O16P2/c1
    6-9-1-2-18(15(26)17-9)14-
    13(25)12(24)8(33-14)5-32-
    36(29,30)34-35(27,28)31-4
    -7(21)11(23)10(22)6(20)3-
    19/h1-2,6-8,10-14,19-25H,
    3-5H2,(H,27,28)(H,29,30)(
    H2,16,17,26)/t6-,7+,8+,10
    +,11+,12+,13+,14+/m0/s1;
    WSJYSDVJOUCAAL-WZWGQWAVSA-N    		 OCC(O)C(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC
    1OC(N2C=CC(N)=NC2=O)C(O)C1O; C1=CN(C(=O)
    N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(
    C(C(C(CO)O)O)O)O)O)O; C1=CN(C(=O)N=C1N)[
    C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP
    (=O)(O)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O
    )O)O)O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH](CO
    [P](O)(=O)O[P](O)(=O)OC[CH](O)[CH](O)[CH
    ](O)[CH](O)CO)[CH](O)[CH]2O; NC1=NC(=O)N
    (C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(
    =O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)
    CO)[C@@H](O)[C@H]2O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S})-2,3,4,5,6-pentakis(oxidanyl)hexyl] hydrogen phosphate
    44065
    YCY
    CHEMBL182454
    ZINC000000361736    		 4 C13 H13 N O3 S InChI=1S/C13H13NO3S/c1-17
    -12-7-9-13(10-8-12)18(15,
    16)14-11-5-3-2-4-6-11/h2-
    10,14H,1H3;
    GXQBXHZUPPDPLY-UHFFFAOYSA-N    		 COc1ccc(cc1)S(=O)(=O)Nc2ccccc2; COc1ccc(
    cc1)[S](=O)(=O)Nc2ccccc2    		 4-methoxy-~{N}-phenyl-benzenesulfonamide
    44066
    YCZ    		 1 C13 H13 F3 N8 O S InChI=1S/C13H13F3N8OS/c1-
    3-6-26-12-20-18-9-7(4-5-8
    (24(9)12)13(14,15)16)10(2
    5)17-11-19-21-22-23(11)2/
    h4-5H,3,6H2,1-2H3,(H,17,1
    9,22,25);
    CNBLWFHDVMAYDO-UHFFFAOYSA-N    		 CCCSc1nnc2n1c(ccc2C(=O)Nc3nnnn3C)C(F)(F)
    F    		 ~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-3-propylsulfanyl-5-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
    44067
    YD0    		 1 C25 H28 F3 N5 O3 InChI=1S/C25H28F3N5O3/c26
    -25(27,28)36-21-4-1-17(2-
    5-21)3-6-23(34)31-10-7-18
    -14-33(15-19(18)8-11-31)2
    4(35)32-12-9-22-20(16-32)
    13-29-30-22/h1-6,13,18-19
    H,7-12,14-16H2,(H,29,30);
    MPHFCBRUZUBYDX-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(/C=C/C(=O)N2CC[C@H]3CN(C[
    C@H]3CC2)C(=O)N4CCc5[nH]ncc5C4)cc1; FC(F
    )(F)Oc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1
    )C(=O)N1CCc2[NH]ncc2C1; c1cc(ccc1C=CC(=O
    )N2CCC3CN(CC3CC2)C(=O)N4CCc5c(cn[nH]5)C4
    )OC(F)(F)F; c1cc(ccc1/C=C/C(=O)N2CC[C@@H
    ]3CN(C[C@@H]3CC2)C(=O)N4CCc5c(cn[nH]5)C4
    )OC(F)(F)F; FC(F)(F)Oc1ccc(C=CC(=O)N2CC[
    CH]3CN(C[CH]3CC2)C(=O)N4CCc5[nH]ncc5C4)c
    c1    		 (2E)-1-[(3aR,8aS)-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
    44068
    YD1
    CHEMBL5082224
    ZINC000095374297    		 2 C15 H14 Cl2 N4 O3 InChI=1S/C15H14Cl2N4O3/c1
    6-10-2-1-9(7-11(10)17)20-
    3-5-21(6-4-20)14(23)12-8-
    13(22)19-15(24)18-12/h1-2
    ,7-8H,3-6H2,(H2,18,19,22,
    24);
    XREZIAMDGRLMGZ-UHFFFAOYSA-N    		 c1cc(c(cc1N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)
    N3)Cl)Cl; Clc1ccc(cc1Cl)N2CCN(CC2)C(=O)C
    3=CC(=O)NC(=O)N3    		 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione
    44069
    YD2    		 1 C23 H19 F N2 O5 InChI=1S/C23H19FN2O5/c1-1
    2-10-16-17(11-15(12)21(29
    )20-18(27)4-3-5-19(20)28)
    25(2)23(31)26(22(16)30)14
    -8-6-13(24)7-9-14/h6-11,2
    7H,3-5H2,1-2H3;
    UTZSWCGZCJFBSU-UHFFFAOYSA-N    		 Cc1cc2c(cc1C(=O)C3=C(CCCC3=O)O)N(C(=O)N(
    C2=O)c4ccc(cc4)F)C; CN1C(=O)N(C(=O)c2cc(
    C)c(cc12)C(=O)C3=C(O)CCCC3=O)c4ccc(F)cc4    		 3-(4-fluorophenyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    44070
    YD3
    CHEMBL3590405
    ZINC000263620682    		 1 C27 H34 N4 O4 S InChI=1S/C27H34N4O4S/c1-1
    7-11-20(14-29-13-17)21-3-
    4-24(26-22(21)12-18(2)27(
    32)31-26)30-23-5-8-28-15-
    25(23)35-16-19-6-9-36(33,
    34)10-7-19/h3-4,11-14,19,
    23,25,28,30H,5-10,15-16H2
    ,1-2H3,(H,31,32)/t23-,25-
    /m1/s1;
    KXXIBIBXJMYWNL-ILBGXUMGSA-N    		 Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)N[C@@
    H]4CCNC[C@H]4OCC5CCS(=O)(=O)CC5; Cc1cncc
    (c1)c2ccc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O
    )(=O)CC4)c5NC(=O)C(=Cc25)C; Cc1cc(cnc1)c
    2ccc(c3c2C=C(C(=O)N3)C)NC4CCNCC4OCC5CCS(
    =O)(=O)CC5; Cc1cncc(c1)c2ccc(N[CH]3CCNC[
    CH]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25
    )C    		 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one
    44071
    YD4
    CHEMBL3590383
    ZINC000473096543    		 1 C26 H33 N5 O4 S InChI=1S/C26H33N5O4S/c1-1
    6-9-19(12-28-11-16)21-13-
    29-25(24-20(21)10-17(2)26
    (32)31-24)30-22-3-6-27-14
    -23(22)35-15-18-4-7-36(33
    ,34)8-5-18/h9-13,18,22-23
    ,27H,3-8,14-15H2,1-2H3,(H
    ,29,30)(H,31,32)/t22-,23-
    /m1/s1;
    ZIRMKCLZUOCUSC-DHIUTWEWSA-N    		 Cc1cncc(c1)c2cnc(N[CH]3CCNC[CH]3OCC4CC[S
    ](=O)(=O)CC4)c5NC(=O)C(=Cc25)C; Cc1cc(cn
    c1)c2cnc(c3c2C=C(C(=O)N3)C)NC4CCNCC4OCC5
    CCS(=O)(=O)CC5; Cc1cc(cnc1)c2cnc(c3c2C=C
    (C(=O)N3)C)N[C@@H]4CCNC[C@H]4OCC5CCS(=O)
    (=O)CC5; O=C1Nc3c(C=C1C)c(c2cc(cnc2)C)cn
    c3NC5C(OCC4CCS(=O)(=O)CC4)CNCC5; Cc1cncc
    (c1)c2cnc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O
    )(=O)CC4)c5NC(=O)C(=Cc25)C    		 4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione
    44072
    YD5    		 0 C6 H11 N O4 InChI=1S/C6H11NO4/c1-4(6(
    10)11)7-3-2-5(8)9/h4,7H,2
    -3H2,1H3,(H,8,9)(H,10,11)
    /t4-/m0/s1;
    OAWHMSFCLIYBHE-BYPYZUCNSA-N    		 CC(C(=O)O)NCCC(=O)O; C[C@@H](C(=O)O)NCCC
    (=O)O; C[CH](NCCC(O)=O)C(O)=O; OC(=O)CCN
    C(C)C(=O)O; C[C@H](NCCC(O)=O)C(O)=O    		 N-(2-carboxyethyl)-L-alanine
    44073
    YD6    		 1 C23 H15 Br N2 O InChI=1S/C23H15BrN2O/c24-
    17-11-9-15(10-12-17)13-20
    -18-6-2-1-5-16(18)14-26-2
    1-8-4-3-7-19(21)23(27)25-
    22(20)26/h1-13H,14H2;
    YOBIROAOYCJPIU-UHFFFAOYSA-N    		 Brc1ccc(cc1)/C=C1/C2=NC(=O)c3ccccc3N2Cc2
    ccccc12; c1ccc\2c(c1)CN3c4ccccc4C(=O)N=C
    3/C2=C/c5ccc(cc5)Br; c1ccc2c(c1)CN3c4ccc
    cc4C(=O)N=C3C2=Cc5ccc(cc5)Br; Brc1ccc(cc
    1)C=C2c3ccccc3CN4c5ccccc5C(=O)N=C24; Brc
    1ccc(cc1)\C=C2/c3ccccc3CN4c5ccccc5C(=O)N
    =C24    		 (7E,13S)-7-[(4-bromophenyl)methylidene]-7,12-dihydro-5H-isoquinolino[2,3-a]quinazolin-5-one
    44074
    YD7
    CHEMBL5090290    		 1 C26 H33 N7 O2 InChI=1S/C26H33N7O2/c1-17
    (2)35-21-15-33(16-21)26(3
    4)31-24-7-5-4-6-18-12-19(
    8-9-22(18)24)23-10-11-27-
    25(30-23)29-20-13-28-32(3
    )14-20/h8-14,17,21,24H,4-
    7,15-16H2,1-3H3,(H,31,34)
    (H,27,29,30)/t24-/m1/s1;
    HYNHKNQQFCVJGQ-XMMPIXPASA-N    		 CC(C)OC1CN(C1)C(=O)NC2CCCCc3c2ccc(c3)c4c
    cnc(n4)Nc5cnn(c5)C; CC(C)OC1CN(C1)C(=O)N
    [CH]2CCCCc3cc(ccc23)c4ccnc(Nc5cnn(C)c5)n
    4; CC(C)OC1CN(C1)C(=O)N[C@@H]2CCCCc3cc(c
    cc23)c4ccnc(Nc5cnn(C)c5)n4; CC(C)OC1CN(C
    1)C(=O)N[C@@H]2CCCCc3c2ccc(c3)c4ccnc(n4)
    Nc5cnn(c5)C    		 ~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide
    44075
    YD8
    CHEMBL5184556    		 1 C20 H25 N5 O InChI=1S/C20H25N5O/c1-12-
    18(14(3)26)13(2)21-19(12)
    20-22-16-6-5-15(11-17(16)
    23-20)25-9-7-24(4)8-10-25
    /h5-6,11,21H,7-10H2,1-4H3
    ,(H,22,23);
    AESBJGGTJKBCMI-UHFFFAOYSA-N    		 Cc1c(c([nH]c1c2[nH]c3ccc(cc3n2)N4CCN(CC4
    )C)C)C(=O)C; CN1CCN(CC1)c2ccc3[nH]c(nc3c
    2)c4[nH]c(C)c(C(C)=O)c4C    		 1-[2,4-dimethyl-5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
    44076
    YD9    		 2 C20 H16 F2 N6 O3 InChI=1S/C20H16F2N6O3/c1-
    3-6-27-11(2)19(30)28(10-1
    3-4-5-24-31-13)16-9-23-20
    (26-18(16)27)25-12-7-14(2
    1)17(29)15(22)8-12/h1,4-5
    ,7-9,11,29H,6,10H2,2H3,(H
    ,23,25,26)/t11-/m0/s1;
    DFEBWFCZSQPYKA-NSHDSACASA-N    		 C[C@@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)n
    cc2N(Cc4oncc4)C1=O; CC1C(=O)N(c2cnc(nc2N
    1CC#C)Nc3cc(c(c(c3)F)O)F)Cc4ccno4; C[C@H
    ]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)
    O)F)Cc4ccno4; C[CH]1N(CC#C)c2nc(Nc3cc(F)
    c(O)c(F)c3)ncc2N(Cc4oncc4)C1=O; Fc1cc(cc
    (F)c1O)Nc1ncc2N(Cc3ccno3)C(=O)C(C)N(CC#C
    )c2n1    		 (7S)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-[(1,2-oxazol-5-yl)methyl]-8-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
    44077
    YDA
    CHEMBL5083772    		 1 C28 H34 N10 O2 InChI=1S/C28H34N10O2/c1-2
    8(2,3)38-15-25(34-35-38)2
    6(39)32-24-8-10-37(21-16-
    40-17-21)13-19-11-18(5-6-
    22(19)24)23-7-9-29-27(33-
    23)31-20-12-30-36(4)14-20
    /h5-7,9,11-12,14-15,21,24
    H,8,10,13,16-17H2,1-4H3,(
    H,32,39)(H,29,31,33)/t24-
    /m1/s1;
    JSAQBOQCZJHWMA-XMMPIXPASA-N    		 Cn1cc(Nc2nccc(n2)c3ccc4[CH](CCN(Cc4c3)C5
    COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1; Cn1cc(
    Nc2nccc(n2)c3ccc4[C@@H](CCN(Cc4c3)C5COC5
    )NC(=O)c6cn(nn6)C(C)(C)C)cn1; CC(C)(C)n1
    cc(nn1)C(=O)N[C@@H]2CCN(Cc3c2ccc(c3)c4cc
    nc(n4)Nc5cnn(c5)C)C6COC6; CC(C)(C)n1cc(n
    n1)C(=O)NC2CCN(Cc3c2ccc(c3)c4ccnc(n4)Nc5
    cnn(c5)C)C6COC6    		 1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide
    44078
    YDB    		 13 C9 H12 B N7 O5 S2 InChI=1S/C9H12BN7O5S2/c11
    -8-14-15-9(24-8)23-3-6(18
    )12-5(10(21)22)2-17-1-4(7
    (19)20)13-16-17/h1,5,21-2
    2H,2-3H2,(H2,11,14)(H,12,
    18)(H,19,20)/t5-/m0/s1;
    JADCONPWNUDUNV-YFKPBYRVSA-N    		 Nc1sc(SCC(=O)N[C@@H](Cn2cc(nn2)C(O)=O)B(
    O)O)nn1; B(C(Cn1cc(nn1)C(=O)O)NC(=O)CSc2
    nnc(s2)N)(O)O; B([C@H](Cn1cc(nn1)C(=O)O)
    NC(=O)CSc2nnc(s2)N)(O)O; O=C(CSc1nnc(N)s
    1)NC(Cn1cc(nn1)C(=O)O)B(O)O; Nc1sc(SCC(=
    O)N[CH](Cn2cc(nn2)C(O)=O)B(O)O)nn1    		 1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid
    44079
    YDD    		 1 C29 H51 N5 O14 P2 InChI=1S/C29H51N5O14P2/c1
    -2-3-4-5-6-7-8-9-10-11-12
    -13-14-43-29-25(38)23(36)
    20(47-29)16-45-50(41,42)4
    8-49(39,40)44-15-19-22(35
    )24(37)28(46-19)34-18-33-
    21-26(30)31-17-32-27(21)3
    4/h17-20,22-25,28-29,35-3
    8H,2-16H2,1H3,(H,39,40)(H
    ,41,42)(H2,30,31,32)/t19-
    ,20-,22-,23-,24-,25-,28-,
    29+/m1/s1;
    XDVQERDQBQWVRC-UHUMEYFMSA-N    		 CCCCCCCCCCCCCCO[C@@H]1[C@@H]([C@@H]([C@H
    ](O1)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([
    C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O)O; C
    CCCCCCCCCCCCCO[C@H]1O[C@H](CO[P](O)(=O)O
    [P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2
    O)n3cnc4c(N)ncnc34)[C@@H](O)[C@H]1O; CCC
    CCCCCCCCCCCOC1C(C(C(O1)COP(=O)(O)OP(=O)(
    O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O)O; C
    CCCCCCCCCCCCCO[CH]1O[CH](CO[P](O)(=O)O[P
    ](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc
    4c(N)ncnc34)[CH](O)[CH]1O    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4-bis(oxidanyl)-5-tetradecoxy-oxolan-2-yl]methyl hydrogen phosphate
    44080
    YDE    		 1 C29 H27 F3 N6 O3 InChI=1S/C29H27F3N6O3/c1-
    14(2)41-26-9-25(33-23-8-1
    6(29(30,31)32)4-5-17(23)2
    6)28(40)38-12-20-18-10-37
    (11-19(18)21(20)13-38)27(
    39)15-3-6-22-24(7-15)35-3
    6-34-22/h3-9,14,18-21H,10
    -13H2,1-2H3,(H,34,35,36);
    GVYBHYZYCAAHJJ-UHFFFAOYSA-N    		 CC(C)Oc1cc(nc2c1ccc(c2)C(F)(F)F)C(=O)N3C
    [C@H]4[C@@H]5CN(C[C@@H]5[C@H]4C3)C(=O)c6
    ccc7c(c6)nn[nH]7; CC(C)Oc1cc(nc2cc(ccc12
    )C(F)(F)F)C(=O)N3C[C@@H]4[C@H]5CN(C[C@H]
    5[C@@H]4C3)C(=O)c6ccc7[nH]nnc7c6; CC(C)O
    c1cc(nc2c1ccc(c2)C(F)(F)F)C(=O)N3CC4C5CN
    (CC5C4C3)C(=O)c6ccc7c(c6)nn[nH]7; CC(C)O
    c1cc(nc2cc(ccc12)C(F)(F)F)C(=O)N3C[CH]4[
    CH]5CN(C[CH]5[CH]4C3)C(=O)c6ccc7[nH]nnc7
    c6; CC(C)Oc1cc(nc2cc(ccc12)C(F)(F)F)C(=O
    )N1CC2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1    		 [(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl]{4-[(propan-2-yl)oxy]-7-(trifluoromethyl)quinolin-2-yl}methanone
    44081
    YDF    		 1 C20 H21 F N2 O5 InChI=1S/C20H21FN2O5/c1-1
    1-12(19(27)18-14(24)4-3-5
    -15(18)25)6-7-13-17(11)20
    (28)23(9-8-21)10-16(26)22
    (13)2/h6-7,24H,3-5,8-10H2
    ,1-2H3;
    VBRGYJMIQKGTST-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(CC(=O)N2C)CCF)C(=O)C3=
    C(CCCC3=O)O; CN1C(=O)CN(CCF)C(=O)c2c(C)c
    (ccc12)C(=O)C3=C(O)CCCC3=O    		 4-(2-fluoranylethyl)-1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3~{H}-1,4-benzodiazepine-2,5-dione
    44082
    YDG
    ZINC000041367139    		 1 C7 H11 N3 O InChI=1S/C7H11N3O/c1-9(2)
    7(11)6-10-5-3-4-8-10/h3-5
    H,6H2,1-2H3;
    HTIDWWCOZGRQRN-UHFFFAOYSA-N    		 CN(C)C(=O)Cn1cccn1; O=C(Cn1cccn1)N(C)C N,N-dimethyl-2-(1H-pyrazol-1-yl)acetamide
    44083
    YDH    		 1 C25 H31 N5 O4 InChI=1S/C25H31N5O4/c1-16
    -20(28-34-27-16)14-26-23(
    31)18-10-12-29(13-11-18)2
    1-9-5-8-19-22(21)25(33)30
    (24(19)32)15-17-6-3-2-4-7
    -17/h5,8-9,17-18H,2-4,6-7
    ,10-15H2,1H3,(H,26,31);
    LIYHDVZZLXQJCD-UHFFFAOYSA-N    		 Cc1nonc1CNC(=O)C2CCN(CC2)c3cccc4C(=O)N(C
    C5CCCCC5)C(=O)c34; Cc1c(non1)CNC(=O)C2CC
    N(CC2)c3cccc4c3C(=O)N(C4=O)CC5CCCCC5; O=
    C(NCc1nonc1C)C1CCN(CC1)c1cccc2C(=O)N(CC3
    CCCCC3)C(=O)c21    		 1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
    44084
    YDI
    CHEMBL452021
    ZINC000034021557    		 1 C16 H20 N4 O3 S InChI=1S/C16H20N4O3S/c1-2
    0(2)7-8-23-11-5-3-10(4-6-
    11)13-9-12(14(17)21)15(24
    -13)19-16(18)22/h3-6,9H,7
    -8H2,1-2H3,(H2,17,21)(H3,
    18,19,22);
    RFSVVCBVIFWEMZ-UHFFFAOYSA-N    		 CN(C)CCOc1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O
    )N; O=C(Nc1sc(cc1C(=O)N)c2ccc(OCCN(C)C)c
    c2)N; CN(C)CCOc1ccc(cc1)c2sc(NC(N)=O)c(c
    2)C(N)=O    		 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
    44085
    YDJ
    CHEMBL2041933
    DB12242
    ZINC000033359230    		 7 C17 H19 F N4 O2 S InChI=1S/C17H19FN4O2S/c18
    -11-4-1-3-10(7-11)14-8-13
    (22-17(19)24)15(25-14)16(
    23)21-12-5-2-6-20-9-12/h1
    ,3-4,7-8,12,20H,2,5-6,9H2
    ,(H,21,23)(H3,19,22,24)/t
    12-/m0/s1;
    IAYGCINLNONXHY-LBPRGKRZSA-N    		 c1cc(cc(c1)F)c2cc(c(s2)C(=O)N[C@H]3CCCNC
    3)NC(=O)N; c1cc(cc(c1)F)c2cc(c(s2)C(=O)N
    C3CCCNC3)NC(=O)N; NC(=O)Nc1cc(sc1C(=O)N[
    CH]2CCCNC2)c3cccc(F)c3; NC(=O)Nc1cc(sc1C
    (=O)N[C@H]2CCCNC2)c3cccc(F)c3; O=C(c1sc(
    cc1NC(=O)N)c2cccc(F)c2)NC3CCCNC3    		 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide
    44086
    YDK
    CHEMBL487273
    ZINC000045498140    		 1 C17 H20 N4 O2 S InChI=1S/C17H20N4O2S/c18-
    17(23)21-16-13(15(22)20-1
    2-7-4-8-19-10-12)9-14(24-
    16)11-5-2-1-3-6-11/h1-3,5
    -6,9,12,19H,4,7-8,10H2,(H
    ,20,22)(H3,18,21,23)/t12-
    /m0/s1;
    UXZRCIBKIDILEF-LBPRGKRZSA-N    		 O=C(Nc2sc(cc2C(=O)NC1CCCNC1)c3ccccc3)N;
    NC(=O)Nc1sc(cc1C(=O)N[CH]2CCCNC2)c3ccccc
    3; c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)NC3C
    CCNC3; c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)
    N[C@H]3CCCNC3; NC(=O)Nc1sc(cc1C(=O)N[C@H
    ]2CCCNC2)c3ccccc3    		 2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE
    44087
    YDL    		 5 C21 H32 F3 N5 O5 InChI=1S/C21H32F3N5O5/c1-
    20(2,3)15(28-19(33)34-4)1
    8(32)29-10-12(21(22,23)24
    )8-14(29)17(31)27-13(9-25
    )7-11-5-6-26-16(11)30/h9,
    11-15,25H,5-8,10H2,1-4H3,
    (H,26,30)(H,27,31)(H,28,3
    3)/t11-,12+,13-,14-,15+/m
    0/s1;
    DTVPKRIYQXLPLE-AIEDFZFUSA-N    		 COC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O
    )N[C@@H](C[C@@H]2CCNC2=O)C=N)C(F)(F)F)C(
    C)(C)C; CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[
    C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(
    F)(F)F)NC(=O)OC; COC(=O)N[CH](C(=O)N1C[C
    H](C[CH]1C(=O)N[CH](C[CH]2CCNC2=O)C=N)C(
    F)(F)F)C(C)(C)C; CC(C)(C)C(C(=O)N1CC(CC1
    C(=O)NC(CC2CCNC2=O)C=N)C(F)(F)F)NC(=O)OC
    ; FC(F)(F)C1CC(C(=O)NC(C=N)CC2CCNC2=O)N(
    C1)C(=O)C(NC(=O)OC)C(C)(C)C    		 N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide;
    Ibuzatrelvir, bound form;
    N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-4-(trifluoromethyl)-L-prolinamide, bound form
    44088
    YDM
    ZINC000000057590    		 1 C15 H17 N O InChI=1S/C15H17NO/c1-4-15
    (17)13-6-5-12-10-14(16(2)
    3)8-7-11(12)9-13/h5-10H,4
    H2,1-3H3;
    MPPQGYCZBNURDG-UHFFFAOYSA-N    		 CCC(=O)c1ccc2cc(ccc2c1)N(C)C 1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one;
    acrylodan, bound form
    44089
    YDN    		 1 C23 H22 F3 N5 O3 InChI=1S/C23H22F3N5O3/c24
    -23(25,26)34-18-5-1-14(2-
    6-18)3-8-21(32)30-10-16-1
    2-31(13-17(16)11-30)22(33
    )15-4-7-19-20(9-15)28-29-
    27-19/h1-2,4-7,9,16-17H,3
    ,8,10-13H2,(H,27,28,29);
    YVIMXMIOEDDRKU-UHFFFAOYSA-N    		 c1cc(ccc1CCC(=O)N2CC3CN(CC3C2)C(=O)c4ccc
    5c(c4)nn[nH]5)OC(F)(F)F; FC(F)(F)Oc1ccc(
    CCC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[n
    H]nnc5c4)cc1; c1cc(ccc1CCC(=O)N2C[C@@H]3
    CN(C[C@H]3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(
    F)(F)F; FC(F)(F)Oc1ccc(CCC(=O)N2C[C@@H]3
    CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1;
    FC(F)(F)Oc1ccc(cc1)CCC(=O)N1CC2CN(CC2C1)
    C(=O)c1cc2nn[NH]c2cc1    		 1-[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
    44090
    YDO    		 2 C12 H19 N7 O5 S InChI=1S/C12H19N7O5S/c1-2
    -17-25(22,23)18-3-6-8(20)
    9(21)12(24-6)19-5-16-7-10
    (13)14-4-15-11(7)19/h4-6,
    8-9,12,17-18,20-21H,2-3H2
    ,1H3,(H2,13,14,15)/t6-,8-
    ,9-,12-/m1/s1;
    YOSUWZOUTJPARI-WOUKDFQISA-N    		 CCNS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)
    C1O; CCNS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C
    @@H](O1)n2cnc3c2ncnc3N)O)O; CCN[S](=O)(=
    O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3
    c(N)ncnc23; CCNS(=O)(=O)NCC1C(C(C(O1)n2c
    nc3c2ncnc3N)O)O; CCN[S](=O)(=O)NC[CH]1O[
    CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23    		 5'-deoxy-5'-(ethylsulfamamido)adenosine
    44091
    YDP
    ZINC000058639096    		 3 C28 H37 N5 O6 S2 InChI=1S/C28H37N5O6S2/c1-
    19(2)13-15-32(40(36,37)23
    -9-5-21(6-10-23)27(29)34)
    25-17-31-18-26(25)33(16-1
    4-20(3)4)41(38,39)24-11-7
    -22(8-12-24)28(30)35/h5-1
    4,25-26,31H,15-18H2,1-4H3
    ,(H2,29,34)(H2,30,35)/t25
    -,26-/m0/s1;
    SNNQNFFJBMXSFD-UIOOFZCWSA-N    		 O=S(=O)(N(C2C(N(C\C=C(/C)C)S(=O)(=O)c1cc
    c(C(=O)N)cc1)CNC2)C\C=C(/C)C)c3ccc(C(=O)
    N)cc3; CC(C)=CCN([CH]1CNC[CH]1N(CC=C(C)C
    )[S](=O)(=O)c2ccc(cc2)C(N)=O)[S](=O)(=O)
    c3ccc(cc3)C(N)=O; CC(=CCN(C1CNCC1N(CC=C(
    C)C)S(=O)(=O)c2ccc(cc2)C(=O)N)S(=O)(=O)c
    3ccc(cc3)C(=O)N)C; CC(=CCN([C@H]1CNC[C@@
    H]1N(CC=C(C)C)S(=O)(=O)c2ccc(cc2)C(=O)N)
    S(=O)(=O)c3ccc(cc3)C(=O)N)C; CC(C)=CCN([
    C@H]1CNC[C@@H]1N(CC=C(C)C)[S](=O)(=O)c2c
    cc(cc2)C(N)=O)[S](=O)(=O)c3ccc(cc3)C(N)=
    O    		 (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine
    44092
    YDQ
    ZINC000002565842    		 1 C14 H14 Br N O InChI=1S/C14H14BrNO/c1-16
    (2)13-6-5-10-7-12(14(17)9
    -15)4-3-11(10)8-13/h3-8H,
    9H2,1-2H3;
    ZEIHZWQYRTVVMA-UHFFFAOYSA-N    		 CN(C)c1ccc2cc(ccc2c1)C(=O)CBr; BrCC(=O)c
    1ccc2cc(ccc2c1)N(C)C    		 2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one;
    BADAN
    44093
    YDR    		 0 C12 H22 O10 S InChI=1S/C12H22O10S/c13-1
    -3-5(14)8(17)10(19)12(22-
    3)23-2-4-6(15)7(16)9(18)1
    1(20)21-4/h3-20H,1-2H2/t3
    -,4-,5-,6-,7+,8+,9+,10+,1
    1+,12-/m1/s1;
    KLUQTOWGMHJQAC-LBGGPIGOSA-N    		 S(CC1OC(O)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)C
    O; C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1
    )SC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O
    )O)O)O)O)O)O)O; OC[C@H]1O[C@H](SC[C@H]2O
    [C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H
    ](O)[C@@H](O)[C@@H]1O; C(C1C(C(C(C(O1)SC
    C2C(C(C(C(O2)O)O)O)O)O)O)O)O; OC[CH]1O[C
    H](SC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O)[
    CH](O)[CH](O)[CH]1O    		 6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose
    44094
    YDS    		 1 C16 H19 N5 O3 InChI=1S/C16H19N5O3/c1-16
    (2,3)14(22)18-11-7-10(8-1
    7)5-6-12(11)24-9-13-19-20
    -15(23)21(13)4/h5-7H,9H2,
    1-4H3,(H,18,22)(H,20,23);
    XAIVMWFPGMHHJC-UHFFFAOYSA-N    		 CC(C)(C)C(=O)Nc1cc(ccc1OCC2=NNC(=O)N2C)C
    #N; CC(C)(C)C(=O)Nc1cc(C#N)ccc1OCC1=NNC(
    =O)N1C; CN1C(=O)NN=C1COc2ccc(cc2NC(=O)C(
    C)(C)C)C#N    		 N-{5-cyano-2-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]phenyl}-2,2-dimethylpropanamide
    44095
    YDT    		 2 C22 H22 F N5 O4 S InChI=1S/C22H22FN5O4S/c1-
    13-21(33(30,31)28-7-5-18-
    14(12-28)10-25-26-18)9-19
    (27(13)2)22(29)24-11-16-1
    5-6-8-32-20(15)4-3-17(16)
    23/h3-4,6,8-10H,5,7,11-12
    H2,1-2H3,(H,24,29)(H,25,2
    6);
    YVXDXTXKLFZFOI-UHFFFAOYSA-N    		 Cn1c(C)c(cc1C(=O)NCc2c(F)ccc3occc23)[S](
    =O)(=O)N4CCc5[nH]ncc5C4; Cc1c(cc(n1C)C(=
    O)NCc2c3ccoc3ccc2F)S(=O)(=O)N4CCc5c(cn[n
    H]5)C4    		 N-[(5-fluoranyl-1-benzofuran-4-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
    44096
    YDU
    ZINC000048699782    		 2 C10 H15 N3 O2 InChI=1S/C10H15N3O2/c1-7-
    11-10(15-13-7)12-9(14)6-8
    -4-2-3-5-8/h8H,2-6H2,1H3,
    (H,11,12,13,14);
    BXPGKHXJBBUYFC-UHFFFAOYSA-N    		 Cc1nc(on1)NC(=O)CC2CCCC2; Cc1noc(NC(=O)C
    C2CCCC2)n1; O=C(Nc1nc(C)no1)CC1CCCC1    		 2-cyclopentyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
    44097
    YDV    		 1 C24 H23 F3 N6 O3 InChI=1S/C24H23F3N6O3/c25
    -24(26,27)12-36-21-18(13-
    1-2-13)5-15(7-28-21)23(35
    )33-10-16-8-32(9-17(16)11
    -33)22(34)14-3-4-19-20(6-
    14)30-31-29-19/h3-7,13,16
    -17H,1-2,8-12H2,(H,29,30,
    31);
    KZYHBUWLAUZDFH-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)c5cc(c
    (nc5)OCC(F)(F)F)C6CC6)nn[nH]2; c1cc2c(cc
    1C(=O)N3C[C@H]4CN(C[C@@H]4C3)C(=O)c5cc(c
    (nc5)OCC(F)(F)F)C6CC6)nn[nH]2; FC(F)(F)C
    Oc1ncc(cc1C2CC2)C(=O)N3C[C@@H]4CN(C[C@H]
    4C3)C(=O)c5ccc6[nH]nnc6c5; FC(F)(F)COc1n
    cc(cc1C2CC2)C(=O)N3C[CH]4CN(C[CH]4C3)C(=
    O)c5ccc6[nH]nnc6c5; FC(F)(F)COc1ncc(cc1C
    1CC1)C(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]
    c2cc1    		 [(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][5-cyclopropyl-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methanone
    44098
    YDW    		 2 C22 H17 F3 N4 O2 InChI=1S/C22H17F3N4O2/c1-
    26-20(30)16-4-2-3-13(9-16
    )12-29-8-7-15-10-14(5-6-1
    7(15)21(29)31)18-11-27-28
    -19(18)22(23,24)25/h2-11H
    ,12H2,1H3,(H,26,30)(H,27,
    28);
    HMRNELLDCQBBTQ-UHFFFAOYSA-N    		 CNC(=O)c1cccc(c1)CN2C=Cc3cc(ccc3C2=O)c4c
    n[nH]c4C(F)(F)F; CNC(=O)c1cccc(CN2C=Cc3c
    c(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1    		 ~{N}-methyl-3-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide;
    GNS-2591
    44099
    YDX
    ZINC000032843422    		 1 C9 H11 N5 O InChI=1S/C9H11N5O/c1-13-6
    -3-8(12-13)11-9(15)7-14-5
    -2-4-10-14/h2-6H,7H2,1H3,
    (H,11,12,15);
    DEBBFOBAIIGVSG-UHFFFAOYSA-N    		 Cn1ccc(NC(=O)Cn2cccn2)n1; Cn1ccc(n1)NC(=
    O)Cn2cccn2; O=C(Nc1ccn(C)n1)Cn1cccn1    		 N-(1-methyl-1H-pyrazol-3-yl)-2-(1H-pyrazol-1-yl)acetamide
    44100
    YDY
    CHEMBL4760466    		 1 C26 H26 F8 N2 O6 S2 InChI=1S/C26H26F8N2O6S2/c
    1-22(38,13-43(2,39)40)21(
    37)36-19-11-12-23(44(41,4
    2)15-5-3-14(27)4-6-15)16(
    19)7-9-18-17(23)8-10-20(3
    5-18)24(28,25(29,30)31)26
    (32,33)34/h3-6,8,10,16,19
    ,38H,7,9,11-13H2,1-2H3,(H
    ,36,37)/t16-,19+,22+,23-/
    m0/s1;
    ABWRUZQNZVGUGR-SYMSJMEQSA-N    		 C[C](O)(C[S](C)(=O)=O)C(=O)N[CH]1CC[C]2(
    [CH]1CCc3nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F
    )[S](=O)(=O)c4ccc(F)cc4; CC(CS(=O)(=O)C)
    (C(=O)NC1CCC2(C1CCc3c2ccc(n3)C(C(F)(F)F)
    (C(F)(F)F)F)S(=O)(=O)c4ccc(cc4)F)O; C[C@
    @](CS(=O)(=O)C)(C(=O)N[C@@H]1CC[C@@]2([C
    @H]1CCc3c2ccc(n3)C(C(F)(F)F)(C(F)(F)F)F)
    S(=O)(=O)c4ccc(cc4)F)O; C[C@@](O)(C[S](C
    )(=O)=O)C(=O)N[C@@H]1CC[C@@]2([C@H]1CCc3
    nc(ccc23)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(
    =O)c4ccc(F)cc4; c1(C(C(F)(F)F)(F)C(F)(F)
    F)nc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(C)(CS(
    C)(=O)=O)O)S(c4ccc(F)cc4)(=O)=O    		 (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide
    44101
    YDZ    		 4 C22 H32 N10 O16 P3 S InChI=1S/C22H31N10O16P3S/
    c1-30-7-32(18-11(30)19(36
    )29-22(24)28-18)21-15(42-
    2)13(34)9(46-21)4-44-50(3
    9,40)48-51(41,52)47-49(37
    ,38)43-3-8-12(33)14(35)20
    (45-8)31-6-27-10-16(23)25
    -5-26-17(10)31/h5-9,12-15
    ,20-21,33-35H,3-4H2,1-2H3
    ,(H7-,23,24,25,26,28,29,3
    6,37,38,39,40,41,52)/p+1/
    t8-,9-,12-,13-,14-,15-,20
    -,21-,51+/m1/s1;
    LVAVASOWNAXXPY-KVLYALRXSA-O    		 C[n+]1cn(c2c1c(nc(n2)N)O)[C@H]3[C@@H]([C
    @@H]([C@H](O3)COP(=O)(O)O[P@](=O)(OP(=O)
    (O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6
    c5ncnc6N)O)O)S)O)OC; CO[C@@H]1[C@H](O)[C
    @@H](CO[P](O)(=O)O[P@](S)(=O)O[P](O)(=O)
    OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(
    N)ncnc34)O[C@H]1n5c[n+](C)c6c(O)nc(N)nc5
    6; C[n+]1cn(c2c1c(nc(n2)N)O)C3C(C(C(O3)C
    OP(=O)(O)OP(=O)(OP(=O)(O)OCC4C(C(C(O4)n5
    cnc6c5ncnc6N)O)O)S)O)OC; CO[CH]1[CH](O)[
    CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(=O)OC
    [CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc3
    4)O[CH]1n5c[n+](C)c6c(O)nc(N)nc56    		 [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
    44102
    YE0    		 1 C28 H33 F N4 O6 S InChI=1S/C28H33FN4O6S/c29
    -24-11-22(40(30,36)37)3-4
    -23(24)28(35)33-14-20-12-
    32(13-21(20)15-33)27(34)1
    9-9-25(18-1-2-18)31-26(10
    -19)39-16-17-5-7-38-8-6-1
    7/h3-4,9-11,17-18,20-21H,
    1-2,5-8,12-16H2,(H2,30,36
    ,37);
    PSYZVOHTXPSAHY-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)N)F)C(=O)N2C[C@H]3CN(
    C[C@@H]3C2)C(=O)c4cc(nc(c4)OCC5CCOCC5)C6
    CC6; c1cc(c(cc1S(=O)(=O)N)F)C(=O)N2CC3CN
    (CC3C2)C(=O)c4cc(nc(c4)OCC5CCOCC5)C6CC6;
    N[S](=O)(=O)c1ccc(c(F)c1)C(=O)N2C[CH]3C
    N(C[CH]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6
    CC6; NS(=O)(=O)c1ccc(c(F)c1)C(=O)N1CC2CN
    (CC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1;
    N[S](=O)(=O)c1ccc(c(F)c1)C(=O)N2C[C@H]3
    CN(C[C@@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4
    )C6CC6    		 4-[(3aR,6aS)-5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]-3-fluorobenzene-1-sulfonamide
    44103
    YE1
    ZINC000196255742    		 42 C29 H43 N8 O19 P3 InChI=1S/C29H43N8O19P3/c1
    -29(2,24(43)27(44)33-4-3-
    19(40)31-5-6-32-20(41)9-1
    5-7-16(38)10-17(39)8-15)1
    2-53-59(50,51)56-58(48,49
    )52-11-18-23(55-57(45,46)
    47)22(42)28(54-18)37-14-3
    6-21-25(30)34-13-35-26(21
    )37/h7-8,10,13-14,18,22-2
    4,28,38-39,42-43H,3-6,9,1
    1-12H2,1-2H3,(H,31,40)(H,
    32,41)(H,33,44)(H,48,49)(
    H,50,51)(H2,30,34,35)(H2,
    45,46,47)/t18-,22-,23-,24
    +,28-/m1/s1;
    MSJGSRHUBFYIJV-CECATXLMSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCNC(=O)Cc4cc(O
    )cc(O)c4; O=C(NCCNC(=O)CCNC(=O)C(O)C(C)(
    C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc
    12)N)C(O)C3OP(=O)(O)O)Cc4cc(O)cc(O)c4; C
    C(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[
    C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP
    (=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)Cc4
    cc(cc(c4)O)O)O; CC(C)(CO[P@@](O)(=O)O[P@
    @](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O
    [P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(
    =O)NCCC(=O)NCCNC(=O)Cc4cc(O)cc(O)c4; CC(
    C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NC
    CNC(=O)Cc4cc(cc(c4)O)O)O
    44104
    YE2    		 12 C29 H42 N7 O19 P3 S InChI=1S/C29H42N7O19P3S/c
    1-29(2,24(42)27(43)32-4-3
    -19(39)31-5-6-59-20(40)9-
    15-7-16(37)10-17(38)8-15)
    12-52-58(49,50)55-57(47,4
    8)51-11-18-23(54-56(44,45
    )46)22(41)28(53-18)36-14-
    35-21-25(30)33-13-34-26(2
    1)36/h7-10,13-14,18,22-24
    ,28,37-38,40-42H,3-6,11-1
    2H2,1-2H3,(H,31,39)(H,32,
    43)(H,47,48)(H,49,50)(H2,
    30,33,34)(H2,44,45,46)/b2
    0-9+/t18-,22-,23-,24+,28-
    /m1/s1;
    LMMCTIXJVGWLEK-NUSWKBOXSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(
    N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS\C(O)
    =C\c4cc(O)cc(O)c4; CC(C)(COP(=O)(O)OP(=O
    )(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=
    O)NCCS/C(=C/c4cc(cc(c4)O)O)/O)O; CC(C)(C
    O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](
    O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH
    ](O)C(=O)NCCC(=O)NCCSC(O)=Cc4cc(O)cc(O)c
    4; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1
    )n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC
    (=O)NCCSC(=Cc4cc(cc(c4)O)O)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]-1-oxidanyl-ethenyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
    44105
    YE3    		 2 C18 H15 F N2 O5 S InChI=1S/C18H15FN2O5S/c19
    -27(25,26)9-8-20-15-7-2-1
    -4-11(15)12-5-3-6-13-16(1
    2)21-10-14(17(13)22)18(23
    )24/h1-7,10,20H,8-9H2,(H,
    21,22)(H,23,24);
    GBGLBZXZHJILEF-UHFFFAOYSA-N    		 FS(=O)(=O)CCNc1ccccc1c1cccc2c1NC=C(C2=O)
    C(=O)O; c1ccc(c(c1)c2cccc3c2NC=C(C3=O)C(
    =O)O)NCCS(=O)(=O)F; OC(=O)C1=CNc2c(cccc2
    c3ccccc3NCC[S](F)(=O)=O)C1=O    		 (8M)-8-(2-{[2-(fluorosulfonyl)ethyl]amino}phenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    44106
    YE4
    CHEMBL194433
    ZINC000028526188    		 2 C23 H24 Cl N3 O3 InChI=1S/C23H24ClN3O3/c1-
    26-15-20(23(29)25-13-16-2
    -5-18(24)6-3-16)22(28)19-
    12-17(4-7-21(19)26)14-27-
    8-10-30-11-9-27/h2-7,12,1
    5H,8-11,13-14H2,1H3,(H,25
    ,29);
    SXLQSQMKOYVAAW-UHFFFAOYSA-N    		 c4(ccc(CNC(C1=CN(C)c2ccc(cc2C1=O)CN3CCOC
    C3)=O)cc4)Cl; CN1C=C(C(=O)c2c1ccc(c2)CN3
    CCOCC3)C(=O)NCc4ccc(cc4)Cl; CN1C=C(C(=O)
    NCc2ccc(Cl)cc2)C(=O)c3cc(CN4CCOCC4)ccc13    		 N-(4-chlorobenzyl)-1-methyl-6-(morpholinomethyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
    44107
    YE5
    CHEMBL4206032    		 2 C17 H16 N4 O2 InChI=1S/C17H16N4O2/c1-3-
    23-16-8-7-12(11(2)22)10-1
    5(16)13-5-4-6-14(9-13)17-
    18-20-21-19-17/h4-10H,3H2
    ,1-2H3,(H,18,19,20,21);
    XRDCFDYQIVETFM-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O;
    CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(=O)C    		 1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
    44108
    YE6
    CHEMBL200849
    DB08757
    ZINC000004387691    		 2 C11 H9 Cl N2 O2 InChI=1S/C11H9ClN2O2/c12-
    8-4-2-1-3-7(8)9-5-6-10(16
    -9)11(15)14-13/h1-6H,13H2
    ,(H,14,15);
    XQMRHWSGTVEDFG-UHFFFAOYSA-N    		 O=C(c2oc(c1c(Cl)cccc1)cc2)NN; NNC(=O)c1o
    c(cc1)c2ccccc2Cl; c1ccc(c(c1)c2ccc(o2)C(
    =O)NN)Cl    		 5-(2-chlorophenyl)furan-2-carbohydrazide
    44109
    YE7
    CHEMBL238659
    DB08758
    ZINC000000434357    		 1 C12 H10 N4 O InChI=1S/C12H10N4O/c13-15
    -12(17)10-7-16-6-5-8-3-1-
    2-4-9(8)11(16)14-10/h1-7H
    ,13H2,(H,15,17);
    WSNWYZBDIKCPIG-UHFFFAOYSA-N    		 O=C(c1nc2c3c(ccn2c1)cccc3)NN; c1ccc2c(c1
    )ccn3c2nc(c3)C(=O)NN; NNC(=O)c1cn2ccc3cc
    ccc3c2n1    		 IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE
    44110
    YE9    		 1 C30 H39 N5 O6 InChI=1S/C30H39N5O6/c36-2
    8-24-5-10-34(17-26(24)41-
    32-28)30(38)35-15-21-3-8-
    33(9-4-22(21)16-35)29(37)
    23-13-25(20-1-2-20)31-27(
    14-23)40-18-19-6-11-39-12
    -7-19/h13-14,19-22H,1-12,
    15-18H2,(H,32,36);
    MFAFPFCSTKBXTH-UHFFFAOYSA-N    		 c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CCC5CN
    (CC5CC4)C(=O)N6CCc7c(onc7O)C6; Oc1noc2CN
    (CCc12)C(=O)N3C[CH]4CCN(CC[CH]4C3)C(=O)c
    5cc(OCC6CCOCC6)nc(c5)C7CC7; c1c(cc(nc1C2
    CC2)OCC3CCOCC3)C(=O)N4CC[C@@H]5CN(C[C@@H
    ]5CC4)C(=O)N6CCc7c(onc7O)C6; Oc1noc2CN(C
    Cc12)C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c
    5cc(OCC6CCOCC6)nc(c5)C7CC7; O=C(c1cc(nc(
    OCC2CCOCC2)c1)C1CC1)N1CCC2CN(CC2CC1)C(=O
    )N1Cc2onc(O)c2CC1    		 [(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl](3-hydroxy-4,7-dihydro[1,2]oxazolo[5,4-c]pyridin-6(5H)-yl)methanone
    44111
    YEA    		 2 C22 H16 F4 N4 O2 InChI=1S/C22H16F4N4O2/c1-
    27-20(31)15-6-12(7-16(23)
    9-15)11-30-5-4-14-8-13(2-
    3-17(14)21(30)32)18-10-28
    -29-19(18)22(24,25)26/h2-
    10H,11H2,1H3,(H,27,31)(H,
    28,29);
    OCMZUTUUYBFIFC-UHFFFAOYSA-N    		 CNC(=O)c1cc(cc(c1)F)CN2C=Cc3cc(ccc3C2=O)
    c4cn[nH]c4C(F)(F)F; CNC(=O)c1cc(F)cc(CN2
    C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1    		 3-fluoranyl-~{N}-methyl-5-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
    44112
    YEB
    ZINC000001718240    		 2 C6 H14 N2 O3 S InChI=1S/C6H14N2O3S/c1-7(
    2)12(9,10)8-3-5-11-6-4-8/
    h3-6H2,1-2H3;
    OPFOHHASSCNHHQ-UHFFFAOYSA-N    		 O=S(=O)(N1CCOCC1)N(C)C; CN(C)[S](=O)(=O)
    N1CCOCC1; CN(C)S(=O)(=O)N1CCOCC1    		 N,N-dimethylmorpholine-4-sulfonamide
    44113
    YEC    		 1 C18 H21 Cl N4 O2 InChI=1S/C18H21ClN4O2/c1-
    18(2,3)12-6-11(8-20)13(19
    )7-15(12)25-10-16-22-9-14
    (23(16)5)17(24)21-4/h6-7,
    9H,10H2,1-5H3,(H,21,24);
    LPSGOTVERBQNMH-UHFFFAOYSA-N    		 CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C(=O)NC)Cl
    )C#N; Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C(C)(C
    )C)C(=O)NC; CNC(=O)c1cnc(COc2cc(Cl)c(cc2
    C(C)(C)C)C#N)n1C    		 2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N,1-dimethyl-1H-imidazole-5-carboxamide
    44114
    YED    		 3 C34 H51 N5 O7 InChI=1S/C34H51N5O7/c1-5-
    22(3)29-33(43)38-19-13-11
    -17-28(38)32(42)35-25(15-
    8-7-12-18-34(44,45)6-2)30
    (40)36-26(31(41)37-29)20-
    23-21-39(46-4)27-16-10-9-
    14-24(23)27/h9-10,14,16,2
    1-22,25-26,28-29,44-45H,5
    -8,11-13,15,17-20H2,1-4H3
    ,(H,35,42)(H,36,40)(H,37,
    41)/t22-,25-,26-,28+,29-/
    m0/s1;
    YTTBRMMMZWYPGH-WLUNDFKZSA-N    		 CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=
    O)N1)Cc3cn(c4c3cccc4)OC)CCCCCC(CC)(O)O;
    CC[CH](C)[CH]1NC(=O)[CH](Cc2cn(OC)c3cccc
    c23)NC(=O)[CH](CCCCCC(O)(O)CC)NC(=O)[CH]
    4CCCCN4C1=O; CC[C@H](C)[C@@H]1NC(=O)[C@H
    ](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(
    O)(O)CC)NC(=O)[C@H]4CCCCN4C1=O; CC[C@H](
    C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(
    =O)N[C@H](C(=O)N1)Cc3cn(c4c3cccc4)OC)CCC
    CCC(CC)(O)O; O=C1C(NC(C(NC(C2N(C(C(N1)C(
    C)CC)=O)CCCC2)=O)CCCCCC(CC)(O)O)=O)Cc3c4
    c(n(c3)OC)cccc4    		 (3S,6S,9S,15aR)-9-[(2S)-butan-2-yl]-3-(6,6-dihydroxyoctyl)-6-[(1-methoxy-1H-indol-3-yl)methyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone
    44115
    YEE    		 4 C27 H31 F N4 O2 InChI=1S/C27H31FN4O2/c1-1
    7(2)31-9-11-32(12-10-31)2
    1-7-5-19(6-8-21)22-15-30-
    16-23(18(22)3)20-13-24(28
    )26(27(29)33)25(14-20)34-
    4/h5-8,13-17H,9-12H2,1-4H
    3,(H2,29,33);
    RIWTUJFFSTVYPW-UHFFFAOYSA-N    		 Cc1c(cncc1c2cc(c(c(c2)F)C(=O)N)OC)c3ccc(
    cc3)N4CCN(CC4)C(C)C; COc1cc(cc(F)c1C(N)=
    O)c2cncc(c2C)c3ccc(cc3)N4CCN(CC4)C(C)C    		 2-fluoranyl-6-methoxy-4-[4-methyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-3-yl]benzamide
    44116
    YEF
    ZINC000000608899    		 2 C13 H16 O4 InChI=1S/C13H16O4/c1-16-1
    1-4-2-10(3-5-11)13(12(14)
    15)6-8-17-9-7-13/h2-5H,6-
    9H2,1H3,(H,14,15);
    HUAOQQIUUYXNFN-UHFFFAOYSA-N    		 COc1ccc(cc1)C2(CCOCC2)C(=O)O; OC(=O)C1(C
    COCC1)c1ccc(OC)cc1; COc1ccc(cc1)C2(CCOCC
    2)C(O)=O    		 4-(4-methoxyphenyl)oxane-4-carboxylic acid
    44117
    YEG
    CHEMBL288998
    ZINC000000901228    		 2 C5 H10 O InChI=1S/C5H10O/c6-5-3-1-
    2-4-5/h5-6H,1-4H2;
    XCIXKGXIYUWCLL-UHFFFAOYSA-N    		 C1CCC(C1)O; OC1CCCC1 cyclopentanol
    44118
    YEH    		 1 C28 H23 Cl N6 O2 InChI=1S/C28H23ClN6O2/c29
    -16-3-6-23-18(9-16)17-4-1
    -14(7-25(17)30-23)27(36)3
    4-10-19-20(11-34)22-13-35
    (12-21(19)22)28(37)15-2-5
    -24-26(8-15)32-33-31-24/h
    1-9,19-22,30H,10-13H2,(H,
    31,32,33)/t19-,20+,21+,22
    ?/m0/s1;
    UCSZLTVMEILRKY-DJQAVYROSA-N    		 c1cc2c3cc(ccc3[nH]c2cc1C(=O)N4CC5C(C4)C6
    C5CN(C6)C(=O)c7ccc8c(c7)nn[nH]8)Cl; Clc1
    cc2c3ccc(cc3[NH]c2cc1)C(=O)N1CC2C(C1)C1C
    N(CC21)C(=O)c1cc2nn[NH]c2cc1; c1cc2c3cc(
    ccc3[nH]c2cc1C(=O)N4C[C@@H]5[C@H](C4)[C@
    @H]6[C@H]5CN(C6)C(=O)c7ccc8c(c7)nn[nH]8)
    Cl; Clc1ccc2[nH]c3cc(ccc3c2c1)C(=O)N4C[C
    H]5[CH](C4)[CH]6CN(C[CH]56)C(=O)c7ccc8[n
    H]nnc8c7; Clc1ccc2[nH]c3cc(ccc3c2c1)C(=O
    )N4C[C@H]5[C@@H](C4)[C@@H]6CN(C[C@H]56)C
    (=O)c7ccc8[nH]nnc8c7    		 [(3aS,3bS,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](6-chloro-9H-carbazol-2-yl)methanone
    44119
    YEI    		 2 C22 H19 N3 O3 InChI=1S/C22H19N3O3/c1-14
    -20(13-28-24-14)16-6-7-19
    -17(11-16)8-9-25(22(19)27
    )12-15-4-3-5-18(10-15)21(
    26)23-2/h3-11,13H,12H2,1-
    2H3,(H,23,26);
    MESNOQPYPMFBSZ-UHFFFAOYSA-N    		 CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4conc
    4C)c1; Cc1c(con1)c2ccc3c(c2)C=CN(C3=O)Cc
    4cccc(c4)C(=O)NC    		 ~{N}-methyl-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide
    44120
    YEJ
    CHEMBL3590396
    ZINC000263620556    		 1 C20 H28 N4 O4 S InChI=1S/C20H28N4O4S/c1-1
    3-10-15-2-7-22-19(18(15)2
    4-20(13)25)23-16-3-6-21-1
    1-17(16)28-12-14-4-8-29(2
    6,27)9-5-14/h2,7,10,14,16
    -17,21H,3-6,8-9,11-12H2,1
    H3,(H,22,23)(H,24,25)/t16
    -,17-/m1/s1;
    IMRGYBMGTASFSC-IAGOWNOFSA-N    		 CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3OCC4CCS(=O)
    (=O)CC4; CC1=Cc2ccnc(c2NC1=O)N[C@@H]3CCN
    C[C@H]3OCC4CCS(=O)(=O)CC4; CC1=Cc2ccnc(N
    [CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c2NC1
    =O; CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3OCC4CC
    [S](=O)(=O)CC4)c2NC1=O    		 8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one
    44121
    YEK    		 3 C8 H15 N O4 S InChI=1S/C8H15NO4S/c1-8(7
    (10)13-2)5-4-6-9(8)14(3,1
    1)12/h4-6H2,1-3H3/t8-/m1/
    s1;
    APDJGJFQSBOQHM-MRVPVSSYSA-N    		 COC(=O)[C@@]1(C)CCCN1[S](C)(=O)=O; CC1(C
    CCN1S(=O)(=O)C)C(=O)OC; C[C@@]1(CCCN1S(=
    O)(=O)C)C(=O)OC; COC(=O)[C]1(C)CCCN1[S](
    C)(=O)=O; O=S(C)(=O)N1CCCC1(C)C(=O)OC    		 methyl 1-(methanesulfonyl)-2-methyl-D-prolinate
    44122
    YEL    		 1 C19 H21 Cl N4 O2 InChI=1S/C19H21ClN4O2/c1-
    19(2,3)13-7-12(9-21)14(20
    )8-16(13)26-11-17-22-10-1
    5-18(25)23(4)5-6-24(15)17
    /h7-8,10H,5-6,11H2,1-4H3;
    ZDLQARWVZPMLEH-UHFFFAOYSA-N    		 CN1CCn2c(COc3cc(Cl)c(cc3C(C)(C)C)C#N)ncc
    2C1=O; CC(C)(C)c1cc(c(cc1OCc2ncc3n2CCN(C
    3=O)C)Cl)C#N; CC(C)(C)c1cc(C#N)c(Cl)cc1O
    Cc1ncc2C(=O)N(C)CCn21    		 5-tert-butyl-2-chloro-4-{[(4S)-7-methyl-8-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]methoxy}benzonitrile
    44123
    YEM
    CHEMBL4851511    		 3 C23 H29 N5 O2 InChI=1S/C23H29N5O2/c1-4-
    5-9-19(26-22(29)16-13-28(
    2)14-16)21-24-12-20(25-21
    )17-11-15-8-6-7-10-18(15)
    27-23(17)30-3/h6-8,10-12,
    16,19H,4-5,9,13-14H2,1-3H
    3,(H,24,25)(H,26,29)/t19-
    /m0/s1;
    AGQQCTCTRABOKI-IBGZPJMESA-N    		 O=C(C1CN(C)C1)NC(CCCC)c2nc(cn2)c3c(nc4c(
    c3)cccc4)OC; CCCC[CH](NC(=O)C1CN(C)C1)c2
    [nH]c(cn2)c3cc4ccccc4nc3OC; CCCCC(c1[nH]
    c(cn1)c2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C;
    CCCC[C@H](NC(=O)C1CN(C)C1)c2[nH]c(cn2)c3
    cc4ccccc4nc3OC; CCCC[C@@H](c1[nH]c(cn1)c
    2cc3ccccc3nc2OC)NC(=O)C4CN(C4)C    		 N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}-1-methylazetidine-3-carboxamide
    44124
    YEN
    ZINC000098209636    		 1 C21 H30 N5 O11 P InChI=1S/C21H30N5O11P/c1-
    24-17(28)9-12(8-11-2-4-13
    (5-3-11)37-38(34,35)36)20
    (32)25-14(6-7-18(29)30)21
    (33)26-15(19(23)31)10-16(
    22)27/h2-5,12,14-15H,6-10
    H2,1H3,(H2,22,27)(H2,23,3
    1)(H,24,28)(H,25,32)(H,26
    ,33)(H,29,30)(H2,34,35,36
    )/t12-,14-,15-/m0/s1;
    NPYWTYXAKSZNLF-QEJZJMRPSA-N    		 CNC(=O)C[C@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O
    )N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C
    (=O)N; CNC(=O)CC(Cc1ccc(cc1)OP(=O)(O)O)C
    (=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)N;
    CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=
    O)N[CH](CCC(O)=O)C(=O)N[CH](CC(N)=O)C(N)
    =O; CNC(=O)C[C@H](Cc1ccc(O[P](O)(O)=O)cc
    1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(
    N)=O)C(N)=O; O=C(N)C(NC(=O)C(NC(=O)C(CC(
    =O)NC)Cc1ccc(OP(=O)(O)O)cc1)CCC(=O)O)CC(
    =O)N    		 N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-alpha-glutamyl-L-aspartamide
    44125
    YEQ    		 1 C17 H21 N3 O InChI=1S/C17H21N3O/c1-13(
    17-18-9-3-10-19-17)20-11-
    2-4-15(12-20)14-5-7-16(21
    )8-6-14/h3,5-10,13,15,21H
    ,2,4,11-12H2,1H3/t13-,15+
    /m1/s1;
    JDCMEPNJYDYSCB-HIFRSBDPSA-N    		 CC(c1ncccn1)N2CCCC(C2)c3ccc(cc3)O; C[CH]
    (N1CCC[CH](C1)c2ccc(O)cc2)c3ncccn3; C[C@
    @H](N1CCC[C@@H](C1)c2ccc(O)cc2)c3ncccn3;
    C[C@H](c1ncccn1)N2CCC[C@@H](C2)c3ccc(cc
    3)O; CC(c1ncccn1)N1CCCC(C1)c1ccc(O)cc1    		 4-{(3R)-1-[(1R)-1-(pyrimidin-2-yl)ethyl]piperidin-3-yl}phenol
    44126
    YER
    ZINC000013536172    		 3 C11 H9 N3 O2 InChI=1S/C11H9N3O2/c15-10
    (16)8-3-1-4-9(7-8)14-11-1
    2-5-2-6-13-11/h1-7H,(H,15
    ,16)(H,12,13,14);
    JCCQTGJTDPBYJP-UHFFFAOYSA-N    		 OC(=O)c1cccc(Nc2ncccn2)c1; O=C(O)c1cc(cc
    c1)Nc1ncccn1; c1cc(cc(c1)Nc2ncccn2)C(=O)
    O    		 3-[(pyrimidin-2-yl)amino]benzoic acid
    44127
    YES
    CHEMBL1236897
    ZINC000058639099    		 1 C9 H20 O5 InChI=1S/C9H20O5/c10-3-1-
    8(2-4-11)9(5-12,6-13)7-14
    /h8,10-14H,1-7H2;
    SBDIPIUGTYTDCJ-UHFFFAOYSA-N    		 OCCC(CCO)C(CO)(CO)CO; C(CO)C(CCO)C(CO)(C
    O)CO; OCC(C(CCO)CCO)(CO)CO    		 3-(2-hydroxyethyl)-2,2-bis(hydroxymethyl)pentane-1,5-diol
    44128
    YET
    CHEMBL551991
    ZINC000043019712    		 2 C23 H28 N6 O3 InChI=1S/C23H28N6O3/c1-16
    -12-17-13-18(7-8-20(17)32
    -16)26-23(25-15-24)27-19-
    6-2-3-11-29(22(19)31)14-2
    1(30)28-9-4-5-10-28/h7-8,
    12-13,19H,2-6,9-11,14H2,1
    H3,(H2,25,26,27)/t19-/m0/
    s1;
    BQUXAJWDRCSKFN-IBGZPJMESA-N    		 O=C2N(CC(=O)N1CCCC1)CCCCC2NC(=N\c4cc3c(o
    c(c3)C)cc4)/NC#N; Cc1oc2ccc(cc2c1)N=C(NC
    #N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O; Cc1c
    c2cc(ccc2o1)/N=C(/NC#N)\N[C@H]3CCCCN(C3=
    O)CC(=O)N4CCCC4; Cc1cc2cc(ccc2o1)N=C(NC#
    N)NC3CCCCN(C3=O)CC(=O)N4CCCC4; Cc1oc2ccc
    (cc2c1)N=C(NC#N)N[CH]3CCCCN(CC(=O)N4CCCC
    4)C3=O    		 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
    44129
    YEU    		 2 C13 H16 Cl N3 O InChI=1S/C13H16ClN3O/c1-7
    (2)9-6-11(14)8(3)5-10(9)1
    2-15-16-13(18)17(12)4/h5-
    7H,1-4H3,(H,16,18);
    RMGMYJHKDQFKGQ-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)C(C)C)C2=NNC(=O)N2C; CC(C)
    c1cc(Cl)c(C)cc1C1=NNC(=O)N1C; CC(C)c1cc(
    Cl)c(C)cc1C2=NNC(=O)N2C    		 (5M)-5-[4-chloro-5-methyl-2-(propan-2-yl)phenyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    44130
    YEV
    CHEMBL4861270    		 3 C30 H33 N5 O3 InChI=1S/C30H33N5O3/c1-5-
    6-10-25(34-29(37)17(2)27-
    18(3)32-24-13-12-20(36)15
    -21(24)27)28-31-16-26(33-
    28)22-14-19-9-7-8-11-23(1
    9)35-30(22)38-4/h7-9,11-1
    7,25,32,36H,5-6,10H2,1-4H
    3,(H,31,33)(H,34,37)/t17-
    ,25+/m1/s1;
    CZYALTGXIQQGCT-NSYGIPOTSA-N    		 CCCC[CH](NC(=O)[CH](C)c1c(C)[nH]c2ccc(O)
    cc12)c3[nH]c(cn3)c4cc5ccccc5nc4OC; CCCC[
    C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(O)cc1
    2)c3[nH]c(cn3)c4cc5ccccc5nc4OC; CCCC[C@@
    H](c1[nH]c(cn1)c2cc3ccccc3nc2OC)NC(=O)[C
    @H](C)c4c([nH]c5c4cc(cc5)O)C; CCCCC(c1[n
    H]c(cn1)c2cc3ccccc3nc2OC)NC(=O)C(C)c4c([
    nH]c5c4cc(cc5)O)C; C(NC(=O)C(C)c1c(nc2c1
    cc(O)cc2)C)(CCCC)c3nc(cn3)c4c(nc5c(c4)cc
    cc5)OC    		 (2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide
    44131
    YEW    		 2 C22 H20 N4 O2 InChI=1S/C22H20N4O2/c1-23
    -21(27)18-5-3-4-15(12-18)
    14-26-11-9-16-13-17(6-7-1
    9(16)22(26)28)20-8-10-24-
    25(20)2/h3-13H,14H2,1-2H3
    ,(H,23,27);
    MWHJTNPZZGOHMN-UHFFFAOYSA-N    		 CNC(=O)c1cccc(c1)CN2C=Cc3cc(ccc3C2=O)c4c
    cnn4C; CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O
    )c4ccnn4C)c1    		 ~{N}-methyl-3-[[6-(2-methylpyrazol-3-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide
    44132
    YEX
    CHEMBL1223526
    ZINC000058582638    		 1 C15 H12 N4 O InChI=1S/C15H12N4O/c1-9-7
    -14-17-18-15(20)19(14)13-
    8-10(4-5-11(9)13)12-3-2-6
    -16-12/h2-8,16H,1H3,(H,18
    ,20);
    XHMYMTXQNURDOQ-UHFFFAOYSA-N    		 CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccc[nH]4;
    CC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4;
    O=C1N2c4c(C(=CC2=NN1)C)ccc(c3cccn3)c4    		 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
    44133
    YEY    		 1 C12 H11 N O2 InChI=1S/C12H11NO2/c1-2-1
    0(13-5-1)9-3-4-11-12(8-9)
    15-7-6-14-11/h1-5,8,13H,6
    -7H2;
    DDNMUDQYOUUNRW-UHFFFAOYSA-N    		 c1c(ccc2c1OCCO2)c3cccn3; c1cc([nH]c1)c2c
    cc3c(c2)OCCO3; C1COc2cc(ccc2O1)c3[nH]ccc
    3    		 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole
    44134
    YEZ
    ZINC000032099174    		 1 C10 H6 N2 O2 InChI=1S/C10H6N2O2/c13-10
    -9-7(5-11-12-10)6-3-1-2-4
    -8(6)14-9/h1-5H,(H,12,13);
    JPYPDSHHTRFKAI-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c(o2)C(=O)NN=C3; O=C1NN=Cc2
    c1oc3ccccc23; O=C1NN=Cc2c3ccccc3oc21    		 [1]benzofuro[2,3-d]pyridazin-4(3H)-one
    44135
    YF0    		 1 C21 H21 Cl2 N3 O5 S InChI=1S/C21H21Cl2N3O5S/c
    22-17-5-13(6-18(23)7-17)1
    2-31-21(28)26-10-15-8-25(
    9-16(15)11-26)20(27)14-1-
    3-19(4-2-14)32(24,29)30/h
    1-7,15-16H,8-12H2,(H2,24,
    29,30);
    IQCOXMRXONRSKN-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)N2C[C@@H]3CN(
    C[C@@H]3C2)C(=O)OCc4cc(Cl)cc(Cl)c4; N[S]
    (=O)(=O)c1ccc(cc1)C(=O)N2C[CH]3CN(C[CH]3
    C2)C(=O)OCc4cc(Cl)cc(Cl)c4; NS(=O)(=O)c1
    ccc(cc1)C(=O)N1CC2CN(CC2C1)C(=O)OCc1cc(C
    l)cc(Cl)c1; c1cc(ccc1C(=O)N2C[C@@H]3CN(C
    [C@@H]3C2)C(=O)OCc4cc(cc(c4)Cl)Cl)S(=O)(
    =O)N; c1cc(ccc1C(=O)N2CC3CN(CC3C2)C(=O)O
    Cc4cc(cc(c4)Cl)Cl)S(=O)(=O)N    		 (3,5-dichlorophenyl)methyl (3aS,6aS)-5-(4-sulfamoylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    44136
    YF1    		 0 C6 H9 N3 InChI=1/C6H9N3/c1-4-3-8-5
    (2)9-6(4)7/h3H,1-2H3,(H2,
    7,8,9)/f/h7H2;
    UXKNAXNFIYFMIB-IAUQMDSZCS    		 Cc1cnc(nc1N)C; n1c(N)c(cnc1C)C; Cc1ncc(C
    )c(N)n1    		 2,5-DIMETHYLPYRIMIDIN-4-AMINE
    44137
    YF2
    CHEMBL4648912    		 16 C30 H28 N6 O3 S InChI=1S/C30H28N6O3S/c1-4
    -40(38,39)34-24-17-20(23-
    19-35(3)28-21(23)11-15-33
    -29(28)37)18-25-22(24)12-
    16-36(25)30(2,26-9-5-7-13
    -31-26)27-10-6-8-14-32-27
    /h5-19,34H,4H2,1-3H3,(H,3
    3,37);
    LMLIBNUOIWAJFC-UHFFFAOYSA-N    		 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)
    c4ccccn4)c5cn(c6c5C=CNC6=O)C; CC(n1ccc2c
    1cc(cc2NS(CC)(=O)=O)c3cn(C)c4c3C=CNC4=O)
    (c5ccccn5)c6ncccc6; CC[S](=O)(=O)Nc1cc(c
    c2n(ccc12)C(C)(c3ccccn3)c4ccccn4)c5cn(C)
    c6C(=O)NC=Cc56    		 N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide
    44138
    YF3    		 0 C9 H16 N4 S InChI=1S/C9H16N4S/c1-6(5-
    14)11-3-8-4-12-7(2)13-9(8
    )10/h4,6,11,14H,3,5H2,1-2
    H3,(H2,10,12,13);
    BGGAKPFEDJLRDQ-UHFFFAOYSA-N    		 n1c(N)c(cnc1C)CNC(C)CS; Cc1ncc(c(n1)N)CN
    C(C)CS; C[C@@H](CS)NCc1cnc(C)nc1N; C[CH]
    (CS)NCc1cnc(C)nc1N    		 2-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}PROPANE-1-THIOL
    44139
    YF4
    DB03653
    ZINC000005839322    		 2 C9 H16 N4 InChI=1S/C9H16N4/c1-4-13(
    3)6-8-5-11-7(2)12-9(8)10/
    h5H,4,6H2,1-3H3,(H2,10,11
    ,12);
    UMZINNCUCWRLDQ-UHFFFAOYSA-N    		 CCN(C)Cc1cnc(nc1N)C; n1c(N)c(cnc1C)CN(CC
    )C; CCN(C)Cc1cnc(C)nc1N    		 5-{[ETHYL(METHYL)AMINO]METHYL}-2-METHYL-5,6-DIHYDROPYRIMIDIN-4-AMINE
    44140
    YF5    		 0 C10 H22 N4 O5 InChI=1S/C10H22N4O5/c11-5
    (2-1-3-14-10(12)13)6(15)4
    -7(16)8(17)9(18)19/h5-8,1
    5-17H,1-4,11H2,(H,18,19)(
    H4,12,13,14)/t5-,6+,7+,8-
    /m1/s1;
    GRIHTJROSVTQAL-VGRMVHKJSA-N    		 C(CC(C(CC(C(C(=O)O)O)O)O)N)CNC(=N)N; [H]
    /N=C(\N)/NCCC[C@H]([C@H](C[C@@H]([C@H](C
    (=O)O)O)O)O)N; N[CH](CCCNC(N)=N)[CH](O)C
    [CH](O)[CH](O)C(O)=O; N[C@H](CCCNC(N)=N)
    [C@@H](O)C[C@H](O)[C@@H](O)C(O)=O    		 Agmatinamic acid;
    (2R,3S,5S,6R)-6-azanyl-9-carbamimidamido-2,3,5-tris(oxidanyl)nonanoic acid;
    AGA
    44141
    YF6    		 2 C33 H37 N7 O3 S InChI=1S/C33H37N7O3S/c1-4
    -44(42,43)38-27-19-23(24-
    20-28(32(41)39(3)22-24)37
    -25-11-16-34-17-12-25)21-
    29-26(27)13-18-40(29)33(2
    ,30-9-5-7-14-35-30)31-10-
    6-8-15-36-31/h5-10,13-15,
    18-22,25,34,37-38H,4,11-1
    2,16-17H2,1-3H3;
    RDWRDUFEWMSPGQ-UHFFFAOYSA-N    		 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)
    c4ccccn4)C5=CN(C(=O)C(=C5)NC6CCNCC6)C; C
    C[S](=O)(=O)Nc1cc(cc2n(ccc12)C(C)(c3cccc
    n3)c4ccccn4)C5=CN(C)C(=O)C(=C5)NC6CCNCC6
    ; c1c(NS(CC)(=O)=O)c4c(cc1C2=CN(C(C(=C2)
    NC3CCNCC3)=O)C)n(cc4)C(C)(c5ncccc5)c6ncc
    cc6    		 N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide
    44142
    YF7
    CHEMBL4516343    		 2 C21 H18 Cl F N3 O3 P S InChI=1S/C21H18ClFN3O3PS/
    c1-12-5-6-14(9-17(12)22)1
    8-10-16-20(24-11-25-21(16
    )31-18)26-19(30(27,28)29)
    8-13-3-2-4-15(23)7-13/h2-
    7,9-11,19H,8H2,1H3,(H,24,
    25,26)(H2,27,28,29)/t19-/
    m0/s1;
    ZSPBSSJYWQDARC-IBGZPJMESA-N    		 Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4cccc(c
    4)F)P(=O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[
    C@H](Cc4cccc(F)c4)[P](O)(O)=O)c3c2; Cc1c
    cc(cc1Cl)c2cc3c(ncnc3s2)N[C@H](Cc4cccc(c
    4)F)P(=O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[
    CH](Cc4cccc(F)c4)[P](O)(O)=O)c3c2; c1c(C
    l)c(C)ccc1c2sc3c(c2)c(ncn3)NC(Cc4cccc(c4
    )F)P(O)(O)=O    		 [(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
    44143
    YF8    		 4 C82 H104 Cl F3 N11 O11 S4 InChI=1S/C82H105ClF3N11O1
    1S4/c1-56(58-18-20-60(21-
    19-58)75-57(2)87-55-110-7
    5)88-78(102)71-48-66(98)5
    2-97(71)79(103)76(80(3,4)
    5)90-73(99)16-12-7-8-13-1
    7-74(100)96-42-38-94(39-4
    3-96)54-81(6)34-32-69(59-
    22-26-63(83)27-23-59)62(5
    0-81)51-93-36-40-95(41-37
    -93)65-28-24-61(25-29-65)
    77(101)91-112(106,107)68-
    30-31-70(72(49-68)111(104
    ,105)82(84,85)86)89-64(33
    -35-92-44-46-108-47-45-92
    )53-109-67-14-10-9-11-15-
    67/h9-11,14-15,18-31,49,5
    5-56,64,66,71,76,89,98H,7
    -8,12-13,16-17,32-48,50-5
    4H2,1-6H3,(H,88,102)(H,90
    ,99)(H,91,101)/t56-,64+,6
    6+,71-,76+,81+/m0/s1;
    KQEMZZJSHJCPSI-RYFXIQSLSA-N    		 Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(
    =O)C(C(C)(C)C)NC(=O)CCCCCCC(=O)N4CCN(CC4
    )CC5(CCC(=C(C5)CN6CCN(CC6)c7ccc(cc7)C(=O
    )NS(=O)(=O)c8ccc(c(c8)S(=O)(=O)C(F)(F)F)
    NC(CCN9CCOCC9)CSc1ccccc1)c1ccc(cc1)Cl)C)
    [O]; C[C@H](NC(=O)[C@@H]1C[C@@H]([O])CN1
    C(=O)[C@@H](NC(=O)CCCCCCC(=O)N2CCN(CC2)C
    [C@]3(C)CCC(=C(CN4CCN(CC4)c5ccc(cc5)C(=O
    )N[S](=O)(=O)c6ccc(N[C@H](CCN7CCOCC7)CSc
    8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F)C3)c9cc
    c(Cl)cc9)C(C)(C)C)c%10ccc(cc%10)c%11scnc
    %11C; Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)
    [C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(
    =O)CCCCCCC(=O)N4CCN(CC4)C[C@@]5(CCC(=C(C
    5)CN6CCN(CC6)c7ccc(cc7)C(=O)NS(=O)(=O)c8
    ccc(c(c8)S(=O)(=O)C(F)(F)F)N[C@H](CCN9CC
    OCC9)CSc1ccccc1)c1ccc(cc1)Cl)C)[O]; C[CH
    ](NC(=O)[CH]1C[CH]([O])CN1C(=O)[CH](NC(=
    O)CCCCCCC(=O)N2CCN(CC2)C[C]3(C)CCC(=C(CN
    4CCN(CC4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6cc
    c(N[CH](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=
    O)(=O)C(F)(F)F)C3)c9ccc(Cl)cc9)C(C)(C)C)
    c%10ccc(cc%10)c%11scnc%11C; O=S(=O)(c1cc
    (ccc1NC(CSc1ccccc1)CCN1CCOCC1)S(=O)(=O)N
    C(=O)c1ccc(cc1)N1CCN(CC1)CC=1CC(C)(CCC=1
    c1ccc(Cl)cc1)CN1CCN(CC1)C(=O)CCCCCCC(=O)
    NC(C(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(cc1)c1
    scnc1C)C(C)(C)C)C(F)(F)F    		 N-[8-(4-{[(1R,3R,4S)-4-(4-chlorophenyl)-1-methyl-3-{[4-(4-{[4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}cyclohexyl]methyl}piperazin-1-yl)-8-oxooctanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide
    44144
    YF9    		 1 C19 H18 Cl N5 O3 S InChI=1S/C19H18ClN5O3S/c2
    0-14-1-11-3-15(4-17(11)12
    (2-14)5-21)23-19-22-6-13-
    7-25(8-18(13)24-19)29(26,
    27)16-9-28-10-16/h1-2,6,1
    5-16H,3-4,7-10H2,(H,22,23
    ,24)/t15-/m1/s1;
    UHKXYXZSKFBQCD-OAHLLOKOSA-N    		 Clc1cc2C[CH](Cc2c(c1)C#N)Nc3ncc4CN(Cc4n3
    )[S](=O)(=O)C5COC5; c1c(cc(c2c1C[C@@H](C
    2)Nc3ncc4c(n3)CN(C4)S(=O)(=O)C5COC5)C#N)
    Cl; c1c(cc(c2c1CC(C2)Nc3ncc4c(n3)CN(C4)S
    (=O)(=O)C5COC5)C#N)Cl; Clc1cc2C[C@@H](Cc
    2c(c1)C#N)Nc3ncc4CN(Cc4n3)[S](=O)(=O)C5C
    OC5; O=S(=O)(N1Cc2nc(NC3Cc4cc(Cl)cc(C#N)
    c4C3)ncc2C1)C1COC1    		 (2R)-6-chloro-2-{[6-(oxetane-3-sulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile
    44145
    YFA    		 4 C31 H28 F N5 O2 S InChI=1S/C31H28FN5O2S/c1-
    36-16-13-21(14-17-36)20-7
    -9-22(10-8-20)24-11-12-25
    -26(27(24)32)30(39)37(19-
    34-25)28(23-5-3-2-4-6-23)
    29(38)35-31-33-15-18-40-3
    1/h2-12,15,18-19,21,28H,1
    3-14,16-17H2,1H3,(H,33,35
    ,38)/t28-/m1/s1;
    KNGPHZUBZOTRTG-MUUNZHRXSA-N    		 CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3F)C(=O)N(
    C=N4)[C@H](c5ccccc5)C(=O)Nc6nccs6; CN1CC
    C(CC1)c2ccc(cc2)c3ccc4N=CN([CH](C(=O)Nc5
    sccn5)c6ccccc6)C(=O)c4c3F; CN1CCC(CC1)c2
    ccc(cc2)c3ccc4N=CN([C@@H](C(=O)Nc5sccn5)
    c6ccccc6)C(=O)c4c3F; CN1CCC(CC1)c2ccc(cc
    2)c3ccc4c(c3F)C(=O)N(C=N4)C(c5ccccc5)C(=
    O)Nc6nccs6; C(C(N4C(c3c(c(c2ccc(C1CCN(C)
    CC1)cc2)ccc3N=C4)F)=O)c5ccccc5)(Nc6nccs6
    )=O    		 (2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
    44146
    YFB
    CHEMBL2337127
    ZINC000013358271    		 2 C26 H32 O4 InChI=1S/C26H32O4/c1-18(2
    )9-8-10-19(3)13-16-22-23(
    30-4)17-21(24(25(22)27)26
    (28)29)15-14-20-11-6-5-7-
    12-20/h5-7,9,11-13,17,27H
    ,8,10,14-16H2,1-4H3,(H,28
    ,29)/b19-13+;
    DKNIJLWIVUCTHW-CPNJWEJPSA-N    		 COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1C/C=C(C
    )/CCC=C(C)C; CC(=CCCC(=CCc1c(cc(c(c1O)C(
    =O)O)CCc2ccccc2)OC)C)C; O=C(O)c1c(cc(OC)
    c(c1O)C/C=C(\C)CC\C=C(/C)C)CCc2ccccc2; C
    C(=CCC/C(=C/Cc1c(cc(c(c1O)C(=O)O)CCc2ccc
    cc2)OC)/C)C; COc1cc(CCc2ccccc2)c(C(O)=O)
    c(O)c1CC=C(C)CCC=C(C)C    		 AMORFRUTIN B
    44147
    YFC    		 1 C24 H21 N O5 S InChI=1S/C24H21NO5S/c1-14
    -5-7-15(8-6-14)20(28)12-2
    5-17-11-16(9-10-21(17)31-
    13-22(25)29)24(30)23-18(2
    6)3-2-4-19(23)27/h5-11,30
    H,2-4,12-13H2,1H3;
    HDRZEYNYUNDCGE-UHFFFAOYSA-N    		 Cc1ccc(cc1)C(=O)CN2C(=O)CSc3ccc(cc23)[C]
    (O)=[C]4C(=O)C[CH2]CC4=O; Cc1ccc(cc1)C(=
    O)CN2c3cc(ccc3SCC2=O)C(=C4C(=O)CCCC4=O)O    		 2-[[4-[2-(4-methylphenyl)-2-oxidanylidene-ethyl]-3-oxidanylidene-1,4-benzothiazin-6-yl]-oxidanyl-methylidene]cyclohexane-1,3-dione
    44148
    YFD
    CHEMBL2337126
    ZINC000013339634    		 2 C18 H26 O4 InChI=1S/C18H26O4/c1-5-6-
    7-8-13-11-15(22-4)14(10-9
    -12(2)3)17(19)16(13)18(20
    )21/h9,11,19H,5-8,10H2,1-
    4H3,(H,20,21);
    UJSSSFNGQWZNEN-UHFFFAOYSA-N    		 CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(O)=O; CC
    CCCc1cc(c(c(c1C(=O)O)O)CC=C(C)C)OC; O=C(
    O)c1c(cc(OC)c(c1O)C/C=C(\C)C)CCCCC    		 AMORFRUTIN 2
    44149
    YFE
    CHEMBL491820
    ZINC000013340605    		 2 C21 H24 O4 InChI=1S/C21H24O4/c1-14(2
    )9-12-17-18(25-3)13-16(19
    (20(17)22)21(23)24)11-10-
    15-7-5-4-6-8-15/h4-9,13,2
    2H,10-12H2,1-3H3,(H,23,24
    );
    CTNFTPUIYFUXBE-UHFFFAOYSA-N    		 CC(=CCc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)
    C; COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C
    (C)C; O=C(O)c1c(cc(OC)c(c1O)C\C=C(/C)C)C
    Cc2ccccc2    		 Amorfrutin 1
    44150
    YFF
    CHEMBL1962643
    ZINC000073138537    		 1 C15 H19 F N4 O4 InChI=1S/C15H19FN4O4/c16-
    8-12(17)19-7-3-6-11(13(18
    )21)20-14(22)9-4-1-2-5-10
    (9)15(23)24/h1-2,4-5,11H,
    3,6-8H2,(H2,17,19)(H2,18,
    21)(H,20,22)(H,23,24)/t11
    -/m0/s1;
    HBEIARVCIYYMOR-NSHDSACASA-N    		 NC(=O)[C@H](CCCNC(=N)CF)NC(=O)c1ccccc1C(
    O)=O; NC(=O)[CH](CCCNC(=N)CF)NC(=O)c1ccc
    cc1C(O)=O; c1ccc(c(c1)C(=O)NC(CCCNC(=N)C
    F)C(=O)N)C(=O)O; [H]/N=C(/CF)\NCCC[C@@H]
    (C(=O)N)NC(=O)c1ccccc1C(=O)O; FCC(=[N@H]
    )NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O    		 2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid;
    o-F-amidine
    44151
    YFG    		 8 C20 H26 F N3 O2 S InChI=1S/C20H26FN3O2S/c21
    -16-9-13(22-12-3-1-2-4-12
    )10-17-19(16)20(26)24-18(
    23-17)11-27-15-7-5-14(25)
    6-8-15/h9-10,12,14-15,22,
    25H,1-8,11H2,(H,23,24,26)
    /t14-,15-;
    FUHIIFURQIAPDZ-SHTZXODSSA-N    		 C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)NC4CC
    CC4)O; O[CH]1CC[CH](CC1)SCC2=Nc3cc(NC4CC
    CC4)cc(F)c3C(=O)N2; O[C@@H]1CC[C@H](CC1)
    SCC2=Nc3cc(NC4CCCC4)cc(F)c3C(=O)N2; c1c(
    cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)NC4CCCC
    4    		 7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one
    44152
    YFH    		 2 C83 H105 Cl F3 N13 O11 S4 InChI=1S/C83H105ClF3N13O1
    1S4/c1-55(57-12-14-59(15-
    13-57)76-56(2)88-54-113-7
    6)89-79(105)72-43-66(101)
    47-100(72)80(106)77(81(3,
    4)5)91-74(102)49-94-30-32
    -95(33-31-94)50-75(103)98
    -40-36-96(37-41-98)53-82(
    6)28-26-70(58-16-20-62(84
    )21-17-58)61(45-82)46-93-
    34-38-97(39-35-93)64-22-1
    8-60(19-23-64)78(104)92-1
    15(109,110)69-24-25-71(73
    (44-69)114(107,108)83(85,
    86)87)90-63(52-112-68-10-
    8-7-9-11-68)27-29-99-48-6
    7-42-65(99)51-111-67/h7-2
    5,44,54-55,63,65-67,72,77
    ,90,101H,26-43,45-53H2,1-
    6H3,(H,89,105)(H,91,102)(
    H,92,104)/t55-,63+,65+,66
    -,67+,72-,77+,82+/m0/s1;
    BSXCOLDAQWGIQN-DTQJYWAGSA-N    		 C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC
    (=O)CN2CCN(CC2)CC(=O)N3CCN(CC3)C[C]4(C)C
    CC(=C(CN5CCN(CC5)c6ccc(cc6)C(=O)N[S](=O)
    (=O)c7ccc(N[CH](CCN8C[CH]9C[CH]8CO9)CSc%
    10ccccc%10)c(c7)[S](=O)(=O)C(F)(F)F)C4)c
    %11ccc(Cl)cc%11)C(C)(C)C)c%12ccc(cc%12)c
    %13scnc%13C; Cc1c(scn1)c2ccc(cc2)C(C)NC(
    =O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CN4CCN(
    CC4)CC(=O)N5CCN(CC5)CC6(CCC(=C(C6)CN7CCN
    (CC7)c8ccc(cc8)C(=O)NS(=O)(=O)c9ccc(c(c9
    )S(=O)(=O)C(F)(F)F)NC(CCN1CC2CC1CO2)CSc1
    ccccc1)c1ccc(cc1)Cl)C)O; C[C@H](NC(=O)[C
    @@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)CN2CC
    N(CC2)CC(=O)N3CCN(CC3)C[C@]4(C)CCC(=C(CN
    5CCN(CC5)c6ccc(cc6)C(=O)N[S](=O)(=O)c7cc
    c(N[C@H](CCN8C[C@H]9C[C@@H]8CO9)CSc%10cc
    ccc%10)c(c7)[S](=O)(=O)C(F)(F)F)C4)c%11c
    cc(Cl)cc%11)C(C)(C)C)c%12ccc(cc%12)c%13s
    cnc%13C; Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(
    =O)[C@@H]3C[C@@H](CN3C(=O)[C@H](C(C)(C)C
    )NC(=O)CN4CCN(CC4)CC(=O)N5CCN(CC5)C[C@@]
    6(CCC(=C(C6)CN7CCN(CC7)c8ccc(cc8)C(=O)NS
    (=O)(=O)c9ccc(c(c9)S(=O)(=O)C(F)(F)F)N[C
    @H](CCN1C[C@H]2C[C@@H]1CO2)CSc1ccccc1)c1
    ccc(cc1)Cl)C)O; O=S(=O)(c1cc(ccc1NC(CSc1
    ccccc1)CCN1CC2CC1CO2)S(=O)(=O)NC(=O)c1cc
    c(cc1)N1CCN(CC1)CC=1CC(C)(CCC=1c1ccc(Cl)
    cc1)CN1CCN(CC1)C(=O)CN1CCN(CC1)CC(=O)NC(
    C(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(cc1)c1scn
    c1C)C(C)(C)C)C(F)(F)F    		 N-({4-[2-(4-{[(4R)-4'-chloro-4-methyl-6-{[4-(4-{[4-{[(2R)-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-yl]methyl}piperazin-1-yl)-2-oxoethyl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4S)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide
    44153
    YFI    		 1 C17 H16 Cl N5 O2 S InChI=1S/C17H16ClN5O2S/c1
    -26(24,25)23-8-12-7-20-17
    (22-16(12)9-23)21-14-4-10
    -2-13(18)3-11(6-19)15(10)
    5-14/h2-3,7,14H,4-5,8-9H2
    ,1H3,(H,20,21,22)/t14-/m1
    /s1;
    ODVKNZKFSLCKRF-CQSZACIVSA-N    		 Clc1cc2CC(Cc2c(C#N)c1)Nc1ncc2CN(Cc2n1)S(
    C)(=O)=O; CS(=O)(=O)N1Cc2cnc(nc2C1)N[C@H
    ]3Cc4cc(cc(c4C3)C#N)Cl; C[S](=O)(=O)N1Cc
    2cnc(N[C@H]3Cc4cc(Cl)cc(C#N)c4C3)nc2C1;
    C[S](=O)(=O)N1Cc2cnc(N[CH]3Cc4cc(Cl)cc(C
    #N)c4C3)nc2C1; CS(=O)(=O)N1Cc2cnc(nc2C1)
    NC3Cc4cc(cc(c4C3)C#N)Cl    		 (2R)-6-chloro-2-{[6-(methanesulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino}-2,3-dihydro-1H-indene-4-carbonitrile
    44154
    YFJ    		 1 C16 H13 N3 O InChI=1S/C16H13N3O/c20-16
    -15-13(6-9-18-16)12-3-1-2
    -11(14(12)19-15)10-4-7-17
    -8-5-10/h1-5,7-8,19H,6,9H
    2,(H,18,20);
    SLQNWICAFNPZCB-UHFFFAOYSA-N    		 O=C1NCCc2c1[nH]c3c2cccc3c4ccncc4; c1cc2c
    3c([nH]c2c(c1)c4ccncc4)C(=O)NCC3    		 8-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
    44155
    YFK    		 2 C24 H32 N4 O4 InChI=1S/C24H32N4O4/c1-5-
    16(12-15-9-10-25-22(15)29
    )26-23(30)19(11-14(2)3)28
    -24(31)20-13-17-18(27-20)
    7-6-8-21(17)32-4/h5-8,13-
    16,19,27H,1,9-12H2,2-4H3,
    (H,25,29)(H,26,30)(H,28,3
    1)/t15-,16+,19-/m0/s1;
    UWAHXCKRRCFZCB-FCEWJHQRSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C=C)NC(=O)c2c
    c3c([nH]2)cccc3OC; COc1cccc2[nH]c(cc12)C
    (=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3
    CCNC3=O)C=C; COc1cccc2[NH]c(cc12)C(=O)NC
    (CC(C)C)C(=O)NC(CC1CCNC1=O)C=C; CC(C)C[C
    @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=C)NC
    (=O)c2cc3c([nH]2)cccc3OC; COc1cccc2[nH]c
    (cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]
    3CCNC3=O)C=C    		 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
    44156
    YFL    		 1 C24 H31 N5 O InChI=1S/C24H31N5O/c1-19(
    2)22-7-9-23(10-8-22)27-24
    -11-6-21(16-26-24)17-29(2
    0(3)30)14-5-4-13-28-15-12
    -25-18-28/h6-12,15-16,18-
    19H,4-5,13-14,17H2,1-3H3,
    (H,26,27);
    RXDPQGNPSDYGLU-UHFFFAOYSA-N    		 CC(C)c1ccc(cc1)Nc1ccc(cn1)CN(CCCCn1ccnc1
    )C(C)=O; CC(C)c1ccc(cc1)Nc2ccc(cn2)CN(CC
    CCn3ccnc3)C(=O)C; CC(C)c1ccc(Nc2ccc(CN(C
    CCCn3ccnc3)C(C)=O)cn2)cc1    		 N-[4-(1H-imidazol-1-yl)butyl]-N-({6-[4-(propan-2-yl)anilino]pyridin-3-yl}methyl)acetamide
    44157
    YFM    		 1 C26 H23 F3 N2 O6 InChI=1S/C26H23F3N2O6/c1-
    14-17(24(35)23-19(32)4-3-
    5-20(23)33)10-11-18-22(14
    )25(36)31(13-21(34)30(18)
    2)12-15-6-8-16(9-7-15)37-
    26(27,28)29/h6-11,35H,3-5
    ,12-13H2,1-2H3;
    ZRRLVHNNQUIUDH-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)O
    C(F)(F)F)C(=C4C(=O)CCCC4=O)O; CN1C(=O)CN
    (Cc2ccc(OC(F)(F)F)cc2)C(=O)c3c(C)c(ccc13
    )[C](O)=[C]4C(=O)C[CH2]CC4=O    		 7-[[2,6-bis(oxidanylidene)cyclohexylidene]-oxidanyl-methyl]-1,6-dimethyl-4-[[4-(trifluoromethyloxy)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione
    44158
    YFN
    ZINC000042370297    		 2 C9 H15 N O3 S InChI=1S/C9H15NO3S/c1-9(4
    -5-14(12,13)6-9)10-8(11)7
    -2-3-7/h7H,2-6H2,1H3,(H,1
    0,11)/t9-/m0/s1;
    LMUYJJAKMZKBHS-VIFPVBQESA-N    		 C[C@@]1(CC[S](=O)(=O)C1)NC(=O)C2CC2; O=S
    1(=O)CCC(C)(NC(=O)C2CC2)C1; C[C@@]1(CCS(
    =O)(=O)C1)NC(=O)C2CC2; CC1(CCS(=O)(=O)C1
    )NC(=O)C2CC2; C[C]1(CC[S](=O)(=O)C1)NC(=
    O)C2CC2    		 N-[(3S)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]cyclopropanecarboxamide
    44159
    YFO    		 1 C16 H18 Cl N O2 S InChI=1S/C16H18ClNO2S/c1-
    16(2,3)15-10-13(21(4,19)2
    0)9-14(18-15)11-5-7-12(17
    )8-6-11/h5-10H,1-4H3;
    WPGVJDOOLUMTSJ-UHFFFAOYSA-N    		 CC(C)(C)c1cc(cc(n1)c1ccc(Cl)cc1)S(C)(=O)
    =O; CC(C)(C)c1cc(cc(n1)c2ccc(cc2)Cl)S(=O
    )(=O)C; CC(C)(C)c1cc(cc(n1)c2ccc(Cl)cc2)
    [S](C)(=O)=O    		 2-tert-butyl-6-(4-chlorophenyl)-4-(methanesulfonyl)pyridine
    44160
    YFP    		 15 C40 H77 O10 P InChI=1S/C40H77O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-40(44)50
    -38(36-49-51(45,46)48-34-
    37(42)33-41)35-47-39(43)3
    1-29-27-25-23-21-19-16-14
    -12-10-8-6-4-2/h17-18,37-
    38,41-42H,3-16,19-36H2,1-
    2H3,(H,45,46)/t37?,38-/m1
    /s1;
    PAZGBAOHGQRCBP-YWIOZPJLSA-N    		 O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC
    CCCCCCCC)CCCCCCC\C=C\CCCCCCCC; CCCCCCCCC
    CCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC(O)CO)
    OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCCC
    CC(=O)OC[CH](CO[P](O)(=O)OCC(O)CO)OC(=O)
    CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)
    OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC
    C=CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OCC(COP
    (=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC    		 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol
    44161
    YFQ    		 0 C4 H10 N2 O2 InChI=1S/C4H10N2O2/c1-6-2
    -3(5)4(7)8/h3,6H,2,5H2,1H
    3,(H,7,8)/t3-/m0/s1;
    UJVHVMNGOZXSOZ-VKHMYHEASA-N    		 CNC[CH](N)C(O)=O; CNCC(C(=O)O)N; CNC[C@@
    H](C(=O)O)N; CNC[C@H](N)C(O)=O    		 beta-N-methylamino-L-alanine;
    (2S)-2-azanyl-3-(methylamino)propanoic acid;
    L-Bmaa;
    3-(methylamino)-L-alanine
    44162
    YFR
    ZINC000032099188    		 5 C10 H9 Br O4 InChI=1S/C10H9BrO4/c1-10(
    2)14-8-4-7(12)6(11)3-5(8)
    9(13)15-10/h3-4,12H,1-2H3;
    FOZVJTHORLMHQD-UHFFFAOYSA-N    		 CC1(Oc2cc(c(cc2C(=O)O1)Br)O)C; Brc1cc2C(
    =O)OC(C)(C)Oc2cc1O; CC1(C)OC(=O)c2cc(Br)
    c(O)cc2O1    		 6-bromo-7-hydroxy-2,2-dimethyl-2H,4H-1,3-benzodioxin-4-one
    44163
    YFS
    CHEMBL4877371    		 1 C16 H21 N3 O3 InChI=1S/C16H21N3O3/c1-10
    (2)6-13(17)16(20)19-11-4-
    5-12(14(7-11)21-3)15-8-18
    -9-22-15/h4-5,7-10,13H,6,
    17H2,1-3H3,(H,19,20)/t13-
    /m1/s1;
    SJVFDHNKYMMITG-CYBMUJFWSA-N    		 CC(C)CC(C(=O)Nc1ccc(c(c1)OC)c2cnco2)N; c
    1(ccc(cc1OC)NC(C(N)CC(C)C)=O)c2ocnc2; CO
    c1cc(NC(=O)[CH](N)CC(C)C)ccc1c2ocnc2; CC
    (C)C[C@H](C(=O)Nc1ccc(c(c1)OC)c2cnco2)N;
    COc1cc(NC(=O)[C@H](N)CC(C)C)ccc1c2ocnc2    		 N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
    44164
    YFT    		 1 C22 H21 F4 N5 O5 InChI=1S/C22H21F4N5O5/c23
    -15-9-13(1-4-18(15)36-22(
    24,25)26)11-35-20(33)31-7
    -5-21(34,6-8-31)12-27-19(
    32)14-2-3-16-17(10-14)29-
    30-28-16/h1-4,9-10,34H,5-
    8,11-12H2,(H,27,32)(H,28,
    29,30);
    XOHCEATYDXZDQH-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(cc1F)COC(=O)N1CCC(O)(CC1)
    CNC(=O)c1cc2nn[NH]c2cc1; OC1(CCN(CC1)C(=
    O)OCc2ccc(OC(F)(F)F)c(F)c2)CNC(=O)c3ccc4
    [nH]nnc4c3; c1cc(c(cc1COC(=O)N2CCC(CC2)(
    CNC(=O)c3ccc4c(c3)nn[nH]4)O)F)OC(F)(F)F    		 [3-fluoro-4-(trifluoromethoxy)phenyl]methyl 4-{[(1H-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
    44165
    YFV    		 7 C23 H28 N8 S InChI=1S/C23H28N8S/c1-15(
    2)22-28-29-23(32-22)16-4-
    3-5-19(12-16)27-21-20-17(
    6-11-31(20)26-14-25-21)13
    -30-9-7-18(24)8-10-30/h3-
    6,11-12,14-15,18H,7-10,13
    ,24H2,1-2H3,(H,25,26,27);
    XEPJRTLAIQBJBK-UHFFFAOYSA-N    		 c3(c1n(ccc1CN2CCC(CC2)N)ncn3)Nc4cccc(c4)
    c5sc(C(C)C)nn5; CC(C)c1nnc(s1)c2cccc(c2)
    Nc3c4c(ccn4ncn3)CN5CCC(CC5)N; CC(C)c1sc(
    nn1)c2cccc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)
    c2    		 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
    44166
    YFW    		 1 C13 H18 N2 O InChI=1S/C13H18N2O/c1-15(
    2)7-6-10-9-14-13-5-4-11(1
    6-3)8-12(10)13/h4-5,8-9,1
    4H,6-7H2,1-3H3;
    ZSTKHSQDNIGFLM-UHFFFAOYSA-N    		 COc1ccc2[nH]cc(CCN(C)C)c2c1; CN(C)CCc1c[
    NH]c2ccc(cc21)OC; CN(C)CCc1c[nH]c2c1cc(c
    c2)OC    		 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine
    44167
    YFX    		 2 C24 H27 F4 N5 O4 InChI=1S/C24H27F4N5O4/c25
    -18-10-17(37-14-24(26,27)
    28)3-1-16(18)11-36-22(35)
    32-7-5-23(6-8-32)12-33(13
    -23)21(34)15-2-4-19-20(9-
    15)30-31-29-19/h1,3,10,15
    H,2,4-9,11-14H2,(H,29,30,
    31);
    HFJGRHYPTCNSKW-UHFFFAOYSA-N    		 c1cc(c(cc1OCC(F)(F)F)F)COC(=O)N2CCC3(CC2
    )CN(C3)C(=O)[C@H]4CCc5c(nn[nH]5)C4; Fc1c
    c(OCC(F)(F)F)ccc1COC(=O)N2CCC3(CC2)CN(C3
    )C(=O)[C@H]4CCc5[nH]nnc5C4; FC(F)(F)COc1
    ccc(COC(=O)N2CCC3(CC2)CN(C3)C(=O)C2CCc3[
    NH]nnc3C2)c(F)c1; c1cc(c(cc1OCC(F)(F)F)F
    )COC(=O)N2CCC3(CC2)CN(C3)C(=O)C4CCc5c(nn
    [nH]5)C4; Fc1cc(OCC(F)(F)F)ccc1COC(=O)N2
    CCC3(CC2)CN(C3)C(=O)[CH]4CCc5[nH]nnc5C4    		 [2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-[(5S)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
    44168
    YFY
    CHEMBL4871177    		 1 C19 H25 N3 O3 InChI=1S/C19H25N3O3/c1-12
    (2)14-5-4-8-21-18(14)19(2
    3)22-13-6-7-15(16(9-13)24
    -3)17-10-20-11-25-17/h6-7
    ,9-12,14,18,21H,4-5,8H2,1
    -3H3,(H,22,23)/t14-,18-/m
    1/s1;
    OIIKHSCLQXVMOG-RDTXWAMCSA-N    		 CC(C)C1CCCNC1C(=O)Nc2ccc(c(c2)OC)c3cnco3
    ; COc1cc(NC(=O)[C@@H]2NCCC[C@@H]2C(C)C)c
    cc1c3ocnc3; COc1cc(NC(=O)[CH]2NCCC[CH]2C
    (C)C)ccc1c3ocnc3; COc2cc(ccc2c1cnco1)NC(
    =O)C3C(C(C)C)CCCN3; CC(C)[C@H]1CCCN[C@H]
    1C(=O)Nc2ccc(c(c2)OC)c3cnco3    		 (2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide
    44169
    YFZ    		 0 C7 H15 N O5 InChI=1S/C7H15NO5/c8-5(3-
    9)6(11)1-4(10)2-7(12)13/h
    4-6,9-11H,1-3,8H2,(H,12,1
    3)/t4-,5-,6-/m0/s1;
    ISCLAUVNBIFWBC-ZLUOBGJFSA-N    		 N[C@@H](CO)[C@@H](O)C[C@H](O)CC(O)=O; C(
    [C@@H](CC(=O)O)O)[C@@H]([C@H](CO)N)O; N[
    CH](CO)[CH](O)C[CH](O)CC(O)=O; C(C(CC(=O
    )O)O)C(C(CO)N)O    		 (-)-Galantinic acid;
    (3S,5S,6S)-6-azanyl-3,5,7-tris(oxidanyl)heptanoic acid;
    Galantinic acid
    44170
    YG
    ZINC000058661234    		 0 C21 H29 N6 O12 P InChI=1S/C21H29N6O12P/c1-
    9-11(6-5-10(19(31)36-3)24
    -21(32)37-4)27-17(30)13-1
    6(25(2)20(27)23-9)26(8-22
    -13)18-15(29)14(28)12(39-
    18)7-38-40(33,34)35/h8,10
    ,12,14-15,18,28-29H,5-7H2
    ,1-4H3,(H,24,32)(H2,33,34
    ,35)/t10-,12-,14-,15-,18-
    /m1/s1;
    WOMRPCAFQVCGCI-DPHITLOKSA-N    		 COC(=O)N[CH](CCc1n2C(=O)c3ncn([CH]4O[CH]
    (CO[P](O)(O)=O)[CH](O)[CH]4O)c3N(C)c2nc1
    C)C(=O)OC; Cc1c(n2c(n1)N(c3c(ncn3[C@H]4[
    C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C2
    =O)C)CC[C@H](C(=O)OC)NC(=O)OC; COC(=O)N[
    C@H](CCc1n2C(=O)c3ncn([C@@H]4O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]4O)c3N(C)c2nc1C)
    C(=O)OC; Cc1c(n2c(n1)N(c3c(ncn3C4C(C(C(O
    4)COP(=O)(O)O)O)O)C2=O)C)CCC(C(=O)OC)NC(
    =O)OC; O=C(OC)C(NC(=O)OC)CCc3c(nc4N(c1c(
    ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)n34)C)
    C    		 WYBUTOSINE;
    Y-BASE;
    1H-IMIDAZO(1,2-ALPHA)PURINE-7-BUTANOIC ACID,4,9-DIHYDRO-ALPHA-((METHOXYCARBONYL)AMINO)-4,6-DIMETHYL-9-OXO-METHYL ESTER
    44171
    YG0
    ZINC000013953909    		 3 C10 H11 N O InChI=1S/C10H11NO/c12-10(
    8-6-7-8)11-9-4-2-1-3-5-9/
    h1-5,8H,6-7H2,(H,11,12);
    OCHYJSATRBHPLB-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)C2CC2; O=C(Nc1ccccc1)C2C
    C2; O=C(Nc1ccccc1)C1CC1    		 N-phenylcyclopropanecarboxamide
    44172
    YG1    		 4 C24 H23 N3 O3 InChI=1S/C24H23N3O3/c1-17
    (29)25-20-11-10-19-15-27-
    21(16-30-24(19)13-20)14-2
    3(26-27)22-9-5-4-8-18(22)
    7-3-2-6-12-28/h4-5,8-11,1
    3-14,28H,2,6,12,15-16H2,1
    H3,(H,25,29);
    VVMOXIHBNMUNFJ-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c4ccccc4C#C
    CCCO; CC(=O)Nc1ccc2Cn3nc(cc3COc2c1)c1ccc
    cc1C#CCCCO; CC(=O)Nc1ccc2c(c1)OCc3cc(nn3
    C2)c4ccccc4C#CCCCO    		 N-{(11S)-2-[2-(5-hydroxypent-1-yn-1-yl)phenyl]-4H,10H-pyrazolo[5,1-c][1,4]benzoxazepin-7-yl}acetamide
    44173
    YG2    		 1 C25 H21 F3 N6 O3 InChI=1S/C25H21F3N6O3/c26
    -25(27,28)13-37-22-8-21(2
    9-18-4-2-1-3-17(18)22)24(
    36)34-11-15-9-33(10-16(15
    )12-34)23(35)14-5-6-19-20
    (7-14)31-32-30-19/h1-8,15
    -16H,9-13H2,(H,30,31,32);
    PNENDHTYPWTEAK-UHFFFAOYSA-N    		 FC(F)(F)COc1cc(nc2ccccc12)C(=O)N3C[CH]4C
    N(C[CH]4C3)C(=O)c5ccc6[nH]nnc6c5; FC(F)(
    F)COc1cc(nc2ccccc12)C(=O)N3C[C@@H]4CN(C[
    C@H]4C3)C(=O)c5ccc6[nH]nnc6c5; c1ccc2c(c
    1)c(cc(n2)C(=O)N3CC4CN(CC4C3)C(=O)c5ccc6
    c(c5)nn[nH]6)OCC(F)(F)F; FC(F)(F)COc1cc(
    nc2ccccc12)C(=O)N1CC2CN(CC2C1)C(=O)c1cc2
    nn[NH]c2cc1; c1ccc2c(c1)c(cc(n2)C(=O)N3C
    [C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6c(c5)nn[n
    H]6)OCC(F)(F)F    		 [(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl][4-(2,2,2-trifluoroethoxy)quinolin-2-yl]methanone
    44174
    YG3    		 2 C13 H19 N7 O7 S InChI=1S/C13H19N7O7S/c1-5
    (14)12(23)19-28(24,25)26-
    2-6-8(21)9(22)13(27-6)20-
    4-18-7-10(15)16-3-17-11(7
    )20/h3-6,8-9,13,21-22H,2,
    14H2,1H3,(H,19,23)(H2,15,
    16,17)/t5-,6-,8-,9-,13-/m
    1/s1;
    CWWYMWDIYBJVLP-ZOBJURTISA-N    		 C[C@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@
    H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; C[CH]
    (N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)
    [CH]1O)n2cnc3c(N)ncnc23; C[C@@H](N)C(=O)
    N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O)n2cnc3c(N)ncnc23; CC(C(=O)NS(=O)(=O)
    OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N    		 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[(2R)-2-azanylpropanoyl]sulfamate;
    5'-O-(N-(D-ALANYL)-SULFAMOYL)ADENOSINE
    44175
    YG4    		 13 C31 H46 N12 O25 P4 InChI=1S/C31H46N12O25P4/c
    1-40-10-43(25-16(40)26(49
    )39-30(33)38-25)28-20(48)
    18(46)12(64-28)6-61-70(53
    ,54)67-72(57,58)68-71(55,
    56)62-7-13-21(22(59-2)29(
    65-13)42-9-36-15-23(32)34
    -8-35-24(15)42)66-69(51,5
    2)60-5-11-17(45)19(47)27(
    63-11)41-4-3-14(44)37-31(
    41)50/h3-4,8,11-13,17-22,
    27-29,36,45-48H,5-7,9-10H
    2,1-2H3,(H,51,52)(H,53,54
    )(H,55,56)(H,57,58)(H2,32
    ,34,35)(H,37,44,50)(H3,33
    ,38,39,49)/t11-,12-,13-,1
    7-,18-,19-,20-,21-,22-,27
    +,28-,29-/m1/s1;
    POOGENYSODSFCS-SWDLWUBYSA-N    		 CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C
    @@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(
    O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5CNc6c
    5ncnc6N)OC)OP(=O)(O)OC[C@@H]7[C@H]([C@H]
    ([C@H](O7)N8C=CC(=O)NC8=O)O)O)O)O; CN1CN
    (C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O
    )OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5CNc6c5
    ncnc6N)OC)OP(=O)(O)OCC7C(C(C(O7)N8C=CC(=
    O)NC8=O)O)O)O)O; CO[CH]1[CH](O[P](O)(=O)
    OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3
    =O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=
    O)OC[CH]4O[CH]([CH](O)[CH]4O)N5CN(C)C6=C
    5N=C(N)NC6=O)O[CH]1N7CNc8c(N)ncnc78; CO[
    C@@H]1[C@H](O[P](O)(=O)OC[C@H]2O[C@@H]([
    C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H](C
    O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]
    4O[C@H]([C@H](O)[C@@H]4O)N5CN(C)C6=C5N=C
    (N)NC6=O)O[C@H]1N7CNc8c(N)ncnc78    		 [(2~{R},3~{R},4~{R},5~{R})-5-(6-azanyl-7,8-dihydropurin-9-yl)-2-[[[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] [(2~{R},3~{S},4~{R},5~{S})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    44176
    YG5
    CHEMBL4540215
    ZINC000096404712    		 7 C11 H13 N3 O InChI=1S/C11H13N3O/c1-13(
    2)11(15)8-14-10-6-4-3-5-9
    (10)7-12-14/h3-7H,8H2,1-2
    H3;
    AOLISVCNSODKGB-UHFFFAOYSA-N    		 CN(C)C(=O)Cn1ncc2ccccc21; CN(C)C(=O)Cn1n
    cc2ccccc12; CN(C)C(=O)Cn1c2ccccc2cn1    		 2-(1H-indazol-1-yl)-N,N-dimethylacetamide
    44177
    YG6    		 1 C31 H39 N5 O3 InChI=1S/C31H39N5O3/c1-19
    (2)24-13-20-7-10-31(3,4)2
    5(20)15-28(24)39-18-29(37
    )35-11-8-22-16-36(17-23(2
    2)9-12-35)30(38)21-5-6-26
    -27(14-21)33-34-32-26/h5-
    6,13-15,19,22-23H,7-12,16
    -18H2,1-4H3,(H,32,33,34);
    WMVVKEXZZKHQCI-UHFFFAOYSA-N    		 CC(C)c1cc2CCC(C)(C)c2cc1OCC(=O)N3CC[C@H]
    4CN(C[C@H]4CC3)C(=O)c5ccc6[nH]nnc6c5; CC
    (C)c1cc2CCC(C)(C)c2cc1OCC(=O)N1CCC2CN(CC
    2CC1)C(=O)c1cc2nn[NH]c2cc1; CC(C)c1cc2c(
    cc1OCC(=O)N3CCC4CN(CC4CC3)C(=O)c5ccc6c(c
    5)nn[nH]6)C(CC2)(C)C; CC(C)c1cc2c(cc1OCC
    (=O)N3CC[C@@H]4CN(C[C@@H]4CC3)C(=O)c5ccc
    6c(c5)nn[nH]6)C(CC2)(C)C; CC(C)c1cc2CCC(
    C)(C)c2cc1OCC(=O)N3CC[CH]4CN(C[CH]4CC3)C
    (=O)c5ccc6[nH]nnc6c5    		 1-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-2-{[3,3-dimethyl-6-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]oxy}ethan-1-one
    44178
    YG7
    CHEMBL439849
    DB06684
    ZINC000001542113    		 2 C26 H27 N5 O2 InChI=1S/C26H27N5O2/c27-1
    6-18-4-6-23-22(13-18)19(1
    7-29-23)3-1-2-8-30-9-11-3
    1(12-10-30)21-5-7-24-20(1
    4-21)15-25(33-24)26(28)32
    /h4-7,13-15,17,29H,1-3,8-
    12H2,(H2,28,32);
    SGEGOXDYSFKCPT-UHFFFAOYSA-N    		 N#Cc1ccc2[NH]cc(CCCCN3CCN(CC3)c3cc4cc(oc
    4cc3)C(N)=O)c2c1; NC(=O)c1oc2ccc(cc2c1)N
    3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3; c1cc
    2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c
    (c4)cc(o5)C(=O)N    		 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide
    44179
    YG8    		 2 C18 H25 N7 O13 P2 InChI=1S/C18H25N7O13P2/c1
    9-15-10-16(22-5-21-15)25(
    7-23-10)18-14(29)12(27)9(
    37-18)4-35-40(32,33)38-39
    (30,31)34-3-8-11(26)13(28
    )17(36-8)24-2-1-20-6-24/h
    1-2,5-9,11-14,17-18,26-29
    H,3-4H2,(H,30,31)(H,32,33
    )(H2,19,21,22)/t8-,9-,11-
    ,12-,13-,14-,17-,18-/m1/s
    1;
    CBBKIMDNCBIDSI-ZZJFPLALSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@
    H]4O)n5ccnc5)[C@@H](O)[C@H]3O; c1cn(cn1)
    C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(
    O3)n4cnc5c4ncnc5N)O)O)O)O; c1cn(cn1)[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)n4cnc
    5c4ncnc5N)O)O)O)O; Nc1ncnc2n(cnc12)[CH]3
    O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH
    ]([CH](O)[CH]4O)n5ccnc5)[CH](O)[CH]3O; N
    c1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC
    2OC(n3cncc3)C(O)C2O)C(O)C1O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-imidazol-1-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    44180
    YG9
    ZINC000000125701    		 4 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c1-13
    (11(16)14-12(17)15-13)8-7
    -9-3-5-10(18-2)6-4-9/h3-6
    H,7-8H2,1-2H3,(H2,14,15,1
    6,17)/t13-/m1/s1;
    HYRDVXQOZUFAFW-CYBMUJFWSA-N    		 COc1ccc(CC[C@@]2(C)NC(=O)NC2=O)cc1; COc1
    ccc(cc1)CCC1(C)NC(=O)NC1=O; CC1(C(=O)NC(
    =O)N1)CCc2ccc(cc2)OC; C[C@]1(C(=O)NC(=O)
    N1)CCc2ccc(cc2)OC; COc1ccc(CC[C]2(C)NC(=
    O)NC2=O)cc1    		 (5R)-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
    44181
    YGB    		 1 C19 H21 Cl2 N5 O3 InChI=1S/C19H21Cl2N5O3/c2
    0-15-1-11(2-16(21)5-15)10
    -29-19(28)26-8-13-3-12(4-
    14(13)9-26)18(27)22-6-17-
    7-23-25-24-17/h1-2,5,7,12
    -14H,3-4,6,8-10H2,(H,22,2
    7)(H,23,24,25)/t12?,13-,1
    4?/m0/s1;
    DQQUPPOGGCLVBE-MOKVOYLWSA-N    		 c1c(cc(cc1Cl)Cl)COC(=O)N2C[C@H]3CC(C[C@H
    ]3C2)C(=O)NCc4cnn[nH]4; c1c(cc(cc1Cl)Cl)
    COC(=O)N2CC3CC(CC3C2)C(=O)NCc4cnn[nH]4;
    Clc1cc(Cl)cc(COC(=O)N2C[C@@H]3CC(C[C@@H]
    3C2)C(=O)NCc4[nH]nnc4)c1; Clc1cc(Cl)cc(C
    OC(=O)N2C[CH]3CC(C[CH]3C2)C(=O)NCc4[nH]n
    nc4)c1; O=C(NCc1cnn[NH]1)C1CC2CN(CC2C1)C
    (=O)OCc1cc(Cl)cc(Cl)c1    		 (3,5-dichlorophenyl)methyl (3aR,5r,6aS)-5-{[(1H-1,2,3-triazol-5-yl)methyl]carbamoyl}hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
    44182
    YGC    		 2 C10 H15 F N5 O12 P3 InChI=1S/C10H15FN5O12P3/c
    11-5-7(17)4(1-25-30(21,22
    )28-31(23,24)27-29(18,19)
    20)26-10(5)16-3-15-6-8(12
    )13-2-14-9(6)16/h2-5,7,10
    ,17H,1H2,(H,21,22)(H,23,2
    4)(H2,12,13,14)(H2,18,19,
    20)/t4-,5-,7-,10-/m1/s1;
    CCXCDDWASROAJA-QYYRPYCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3F; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3F
    ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](
    [C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
    )F)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)O)F)N    		 [[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    44183
    YGE    		 1 C24 H24 N6 O4 InChI=1S/C24H24N6O4/c1-2-
    33-22-7-15(9-25)3-4-17(22
    )14-34-24(32)30-12-18-10-
    29(11-19(18)13-30)23(31)1
    6-5-6-20-21(8-16)27-28-26
    -20/h3-8,18-19H,2,10-14H2
    ,1H3,(H,26,27,28);
    SXYSIHXUTNMGIJ-UHFFFAOYSA-N    		 CCOc1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4
    ccc5c(c4)nn[nH]5)C#N; CCOc1cc(ccc1COC(=O
    )N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4)
    nn[nH]5)C#N; N#Cc1ccc(COC(=O)N2CC3CN(CC3
    C2)C(=O)c2cc3nn[NH]c3cc2)c(OCC)c1; CCOc1
    cc(ccc1COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c
    4ccc5[nH]nnc5c4)C#N; CCOc1cc(ccc1COC(=O)
    N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nn
    c5c4)C#N    		 (4-cyano-2-ethoxyphenyl)methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    44184
    YGG
    ZINC000097012132    		 1 C10 H11 N3 S InChI=1S/C10H11N3S/c1-2-4
    -9(5-3-1)6-7-14-10-8-11-1
    3-12-10/h1-5,8H,6-7H2,(H,
    11,12,13);
    VBWBLNPQHDWYMJ-UHFFFAOYSA-N    		 C(Cc1ccccc1)Sc2[nH]nnc2; c1ccc(cc1)CCSc2
    cnn[nH]2; C(CSc1cnn[NH]1)c1ccccc1    		 5-[(2-phenylethyl)sulfanyl]-1H-1,2,3-triazole
    44185
    YGH    		 1 C15 H19 F N2 O InChI=1S/C15H19FN2O/c1-19
    -13-5-4-12-14(15(13)16)11
    (10-17-12)6-9-18-7-2-3-8-
    18/h4-5,10,17H,2-3,6-9H2,
    1H3;
    FJCRAYWNOXUYOO-UHFFFAOYSA-N    		 COc1ccc2[NH]cc(CCN3CCCC3)c2c1F; COc1ccc2
    c(c1F)c(c[nH]2)CCN3CCCC3; COc1ccc2[nH]cc
    (CCN3CCCC3)c2c1F    		 4-fluoro-5-methoxy-3-[2-(pyrrolidin-1-yl)ethyl]-1H-indole
    44186
    YGI    		 1 C11 H10 N4 O2 S2 InChI=1S/C11H10N4O2S2/c1-
    5-6(2)19-10-8(5)9-13-14-1
    1(15(9)4-12-10)18-3-7(16)
    17/h4H,3H2,1-2H3,(H,16,17
    );
    LKRSMSJNYWHAHQ-UHFFFAOYSA-N    		 O=C(O)CSc1nnc2n1cnc1sc(C)c(C)c21; Cc1c(s
    c2c1c3nnc(n3cn2)SCC(=O)O)C; Cc1sc2ncn3c(
    SCC(O)=O)nnc3c2c1C    		 {[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid
    44187
    YGJ
    ZINC000034236890    		 1 C14 H14 O2 InChI=1S/C14H14O2/c15-13-
    6-8-14(9-7-13)16-11-10-12
    -4-2-1-3-5-12/h1-9,15H,10
    -11H2;
    URTDZYQAADWGFT-UHFFFAOYSA-N    		 Oc1ccc(OCCc2ccccc2)cc1; c1ccc(cc1)CCOc2c
    cc(cc2)O    		 4-(2-phenylethoxy)phenol
    44188
    YGL
    CHEMBL3318808
    ZINC000222800861    		 4 C18 H14 N4 O InChI=1S/C18H14N4O/c19-18
    -21-16-14(17(23)22-18)13(
    11-7-3-1-4-8-11)15(20-16)
    12-9-5-2-6-10-12/h1-10H,(
    H4,19,20,21,22,23);
    XTJRPOFKSXCKPF-UHFFFAOYSA-N    		 O=C1c2c(c(nc2N=C(N)N1)c3ccccc3)c4ccccc4;
    NC1=Nc2[nH]c(c3ccccc3)c(c4ccccc4)c2C(=O
    )N1; c1ccc(cc1)c2c3c([nH]c2c4ccccc4)N=C(
    NC3=O)N    		 2-amino-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
    44189
    YGM
    ZINC000001692476    		 1 C10 H12 InChI=1S/C10H12/c1-2-3-7-
    10-8-5-4-6-9-10/h2,4-6,8-
    9H,1,3,7H2;
    PBGVMIDTGGTBFS-UHFFFAOYSA-N    		 C=CCCc1ccccc1 (but-3-en-1-yl)benzene
    44190
    YGO    		 2 C28 H38 N4 O4 InChI=1S/C28H38N4O4/c1-9-
    11-20(10-2)36-24-14-12-19
    (28(4,5)6)16-22(24)29-27(
    33)26-18(3)32(31-30-26)23
    -17-21(34-7)13-15-25(23)3
    5-8/h12-17,20H,9-11H2,1-8
    H3,(H,29,33)/t20-/m1/s1;
    HPFQSDGKIYUBEE-HXUWFJFHSA-N    		 CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)
    c2C)c(OC(CC)CCC)cc1; CCC[CH](CC)Oc1ccc(c
    c1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(C)(C)
    C; CCC[C@@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn
    2)c3cc(ccc3OC)OC)C)C(C)(C)C; CCC[C@@H](C
    C)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3
    OC)C(C)(C)C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c
    (n(nn2)c3cc(ccc3OC)OC)C)C(C)(C)C    		 (1P)-N-(5-tert-butyl-2-{[(3R)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    44191
    YGP
    ZINC000098209637    		 11 C17 H21 N6 O9 P InChI=1S/C17H21N6O9P/c1-6
    -3-8(7(2)14(26)20-6)32-33
    (28,29)30-4-9-11(24)12(25
    )16(31-9)23-5-19-10-13(23
    )21-17(18)22-15(10)27/h3,
    5,9,11-12,16,24-25H,4H2,1
    -2H3,(H,20,26)(H,28,29)(H
    3,18,21,22,27)/t9-,11-,12
    -,16-/m1/s1;
    SHYVQHDJQQBUQP-UBEDBUPSSA-N    		 CC1=CC(=C(C)C(=O)N1)O[P](O)(=O)OC[CH]2O[
    CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N;
    CC1=CC(=C(C(=O)N1)C)OP(=O)(O)OC[C@@H]2[
    C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N
    )O)O; O=C4NC(=CC(OP(=O)(O)OCC3OC(n2cnc1c
    2N=C(N)NC1=O)C(O)C3O)=C4C)C; CC1=CC(=C(C
    (=O)N1)C)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N
    =C(NC4=O)N)O)O; CC1=CC(=C(C)C(=O)N1)O[P]
    (O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n
    3cnc4C(=O)NC(=Nc34)N    		 5'-O-[(R)-[(3,6-dimethyl-2-oxo-1,2-dihydropyridin-4-yl)oxy](hydroxy)phosphoryl]guanosine
    44192
    YGR
    CHEMBL4553146    		 32 C31 H37 Br N4 O7 InChI=1S/C31H37BrN4O7/c1-
    36(2)12-11-31(37,19-15-24
    (38-3)34-25(16-19)39-4)27
    (21-17-26(40-5)35-30(43-8
    )28(21)41-6)22-14-18-13-2
    0(32)9-10-23(18)33-29(22)
    42-7/h9-10,13-17,27,37H,1
    1-12H2,1-8H3/t27-,31-/m1/
    s1;
    HHDDKDPLFXIPBX-DLFZDVPBSA-N    		 COc1nc(cc(c1OC)C(c1cc2cc(Br)ccc2nc1OC)C(
    O)(CCN(C)C)c1cc(OC)nc(OC)c1)OC; CN(C)CCC
    (c1cc(nc(c1)OC)OC)(C(c2cc3cc(ccc3nc2OC)B
    r)c4cc(nc(c4OC)OC)OC)O; CN(C)CC[C@@](c1c
    c(nc(c1)OC)OC)([C@@H](c2cc3cc(ccc3nc2OC)
    Br)c4cc(nc(c4OC)OC)OC)O; COc1cc(cc(OC)n1
    )[C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3n
    c2OC)c4cc(OC)nc(OC)c4OC; COc1cc(cc(OC)n1
    )[C](O)(CCN(C)C)[CH](c2cc3cc(Br)ccc3nc2O
    C)c4cc(OC)nc(OC)c4OC    		 (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2,3,6-trimethoxypyridin-4-yl)butan-2-ol
    44193
    YGS
    ZINC000002027307    		 1 C10 H12 InChI=1S/C10H12/c1-9(2)8-
    10-6-4-3-5-7-10/h3-7H,1,8
    H2,2H3;
    MXTNFIYGTWARIN-UHFFFAOYSA-N    		 CC(=C)Cc1ccccc1 (2-methylprop-2-en-1-yl)benzene
    44194
    YGT    		 1 C34 H50 N4 O4 InChI=1S/C34H50N4O4/c39-3
    3(35-29-11-3-1-4-12-29)41
    -23-31-19-25-15-17-37(31)
    21-27(25)9-7-8-10-28-22-3
    8-18-16-26(28)20-32(38)24
    -42-34(40)36-30-13-5-2-6-
    14-30/h25-32H,1-6,11-24H2
    ,(H,35,39)(H,36,40)/t25-,
    26+,27-,28+,31-,32-/m1/s1;
    AMBLGDNBWGSPMN-PWUUJYBQSA-N    		 O=C(NC1CCCCC1)OCC1CC2CCN1CC2C#CC#CC1CN2C
    CC1CC2COC(=O)NC1CCCCC1; C1CCC(CC1)NC(=O)
    OCC2CC3CCN2CC3C#CC#CC4CN5CCC4CC5COC(=O)N
    C6CCCCC6; O=C(NC1CCCCC1)OC[CH]2C[CH]3CC[
    N]2C[CH]3C#CC#C[CH]4C[N]5CC[CH]4C[CH]5CO
    C(=O)NC6CCCCC6; C1CCC(CC1)NC(=O)OC[C@H]2
    C[C@H]3CC[N@@]2C[C@H]3C#CC#C[C@H]4CN5CC[
    C@H]4CC5COC(=O)NC6CCCCC6; O=C(NC1CCCCC1)
    OC[C@H]2C[C@@H]3CC[N@]2C[C@@H]3C#CC#C[C@
    @H]4C[N@]5CC[C@@H]4C[C@@H]5COC(=O)NC6CCC
    CC6    		 (R)-(cyclohexylamino){3-[(3R,4R)-3-{4-[(1R,3R,4R,6R)-6-{[(R)-(cyclohexylamino)(hydroxy)methoxy]methyl}-1-azabicyclo[2.2.2]octan-3-yl]butyl}piperidin-4-yl]propoxy}methanol
    44195
    YGV
    ZINC000000404216    		 1 C7 H7 Cl S InChI=1S/C7H7ClS/c1-9-7-5
    -3-2-4-6(7)8/h2-5H,1H3;
    IHLDFHCSSCVPQW-UHFFFAOYSA-N    		 CSc1ccccc1Cl 1-chloro-2-(methylsulfanyl)benzene
    44196
    YGW    		 4 C20 H23 F2 N3 O4 S InChI=1S/C20H23F2N3O4S/c1
    -30(27,28)23-15-2-5-18(6-
    3-15)29-14-17(26)13-24-8-
    10-25(11-9-24)16-4-7-19(2
    1)20(22)12-16/h2-7,12,23H
    ,8-11,13-14H2,1H3;
    DOZAIKQGJALOLT-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1ccc(cc1)OCC(=O)CN2CCN(CC2)c
    3ccc(c(c3)F)F; O=C(CN1CCN(CC1)c1ccc(F)c(
    F)c1)COc1ccc(NS(C)(=O)=O)cc1; C[S](=O)(=
    O)Nc1ccc(OCC(=O)CN2CCN(CC2)c3ccc(F)c(F)c
    3)cc1    		 N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide
    44197
    YGX    		 10 C7 H14 O6 InChI=1S/C7H14O6/c8-1-2-3
    (9)5(11)7(13)6(12)4(2)10/
    h2-13H,1H2/t2-,3+,4-,5-,6
    -,7-/m0/s1;
    QFYQIWDMMSKNFF-OUIVRQFQSA-N    		 C(C1C(C(C(C(C1O)O)O)O)O)O; OC[CH]1[CH](O
    )[CH](O)[CH](O)[CH](O)[CH]1O; C(C1[C@@H]
    ([C@@H](C([C@H]([C@@H]1O)O)O)O)O)O; OC[C
    @@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[
    C@@H]1O    		 (1~{S},2~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol
    44198
    YGY    		 50 C36 H45 Cl N2 O8 InChI=1S/C36H45ClN2O8/c1-
    21(2)17-29-34(42)45-27(22
    (3)31-32(47-31)24-11-8-7-
    9-12-24)13-10-14-30(40)39
    -26(19-23-15-16-28(44-6)2
    5(37)18-23)33(41)38-20-36
    (4,5)35(43)46-29/h7-12,14
    -16,18,21-22,26-27,29,31-
    32H,13,17,19-20H2,1-6H3,(
    H,38,41)(H,39,40)/b14-10-
    /t22-,26-,27-,29-,31+,32+
    /m0/s1;
    LSXOBYNBRKOTIQ-HZMFLOLBSA-N    		 COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH](
    CC(C)C)OC(=O)C(C)(C)CNC2=O)[CH](C)[CH]3O
    [CH]3c4ccccc4)cc1Cl; COc1ccc(cc1Cl)CC1NC
    (=O)C=CCC(OC(=O)C(OC(=O)C(C)(C)CNC1=O)CC
    (C)C)C(C)C1OC1c1ccccc1; CC(C)CC1C(=O)OC(
    CC=CC(=O)NC(C(=O)NCC(C(=O)O1)(C)C)Cc2ccc
    (c(c2)Cl)OC)C(C)C3C(O3)c4ccccc4; COc1ccc
    (C[C@@H]2NC(=O)\C=C/C[C@H](OC(=O)[C@H](C
    C(C)C)OC(=O)C(C)(C)CNC2=O)[C@H](C)[C@H]3
    O[C@@H]3c4ccccc4)cc1Cl; 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(C)C)(C)C)Cc2ccc(c(c2)Cl)OC)[C@@
    H]3[C@H](O3)c4ccccc4    		 Cryptophycin 52;
    (3S,10S,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6,6-dimethyl-3-(2-methylpropyl)-16-{(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
    44199
    YH    		 0 H2 O Y ;
    		 [OH2][Y+2] YTTRIUM ION, 1 WATER COORDINATED
    44200
    YH0    		 3 C24 H20 N6 O2 InChI=1S/C24H20N6O2/c25-2
    2(31)16-4-3-7-19-21(16)30
    -23(29-19)14-8-10-15(11-9
    -14)24(32)26-13-12-20-27-
    17-5-1-2-6-18(17)28-20/h1
    -11H,12-13H2,(H2,25,31)(H
    ,26,32)(H,27,28)(H,29,30);
    HKMBTWRJKUMZJX-UHFFFAOYSA-N    		 NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3)C(=O)N
    CCc4[nH]c5ccccc5n4; c1ccc2c(c1)[nH]c(n2)
    CCNC(=O)c3ccc(cc3)c4[nH]c5c(cccc5n4)C(=O
    )N; NC(=O)c1cccc2nc([NH]c12)c1ccc(cc1)C(
    =O)NCCc1nc2ccccc2[NH]1    		 2-(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)-1H-benzimidazole-7-carboxamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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