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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
    42601
    Y2E    		 4 C24 H26 Cl F4 N7 O4 InChI=1S/C24H26ClF4N7O4/c
    1-32-10-12-2-4-14-17(8-12
    )36(23(39)40-7-6-24(27,28
    )29)18(11-33-22(30)31)19(
    14)35-21(38)20(37)34-13-3
    -5-15(25)16(26)9-13/h2-5,
    8-9,18-19,32H,6-7,10-11H2
    ,1H3,(H,34,37)(H,35,38)(H
    4,30,31,33)/t18-,19+/m1/s
    1;
    PUALTKTUZNGQRL-MOPGFXCFSA-N    		 CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c
    3)[CH](CNC(N)=N)N(C(=O)OCCC(F)(F)F)c2c1;
    [H]/N=C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C
    (=O)OCCC(F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl; Clc1ccc(cc1F)NC(=O)C(=O)NC1c2cc
    c(cc2N(C1CNC(=N)N)C(=O)OCCC(F)(F)F)CNC;
    CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl)CNC(=N)N)C(=O)OCCC(F)(F)F; CNCc1
    ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C
    @@H](CNC(N)=N)N(C(=O)OCCC(F)(F)F)c2c1    		 3,3,3-trifluoropropyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    42602
    Y2F
    ZINC000095587214    		 2 C22 H31 F N4 O InChI=1S/C22H31FN4O/c1-15
    -8-20(27-22(24)9-15)12-18
    -13-25-14-21(18)28-7-6-26
    -16(2)10-17-4-3-5-19(23)1
    1-17/h3-5,8-9,11,16,18,21
    ,25-26H,6-7,10,12-14H2,1-
    2H3,(H2,24,27)/t16-,18+,2
    1-/m0/s1;
    AUSIEXNWJKDTQY-CDXJDZJCSA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@@
    H](C)Cc3cccc(c3)F; Cc1cc(nc(c1)N)CC2CNCC
    2OCCNC(C)Cc3cccc(c3)F; C[CH](Cc1cccc(F)c
    1)NCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3; C[C@
    @H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2Cc3c
    c(C)cc(N)n3; Fc1cccc(c1)CC(NCCOC2C(CNC2)
    Cc3nc(N)cc(c3)C)C    		 6-{[(3R,4R)-4-(2-{[(2S)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    42603
    Y2G
    ZINC000069537964    		 1 C14 H21 N3 O4 InChI=1S/C14H21N3O4/c1-11
    -3-4-12(21-11)13(18)16-6-
    8-17(9-7-16)14(19)15-5-10
    -20-2/h3-4H,5-10H2,1-2H3,
    (H,15,19);
    JJPYFJYYNVUAAE-UHFFFAOYSA-N    		 Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCCOC; COC
    CNC(=O)N1CCN(CC1)C(=O)c2oc(C)cc2; N2(CCN
    (C(=O)c1ccc(o1)C)CC2)C(NCCOC)=O    		 N-(2-methoxyethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
    42604
    Y2I    		 1 C30 H36 N6 O2 InChI=1S/C30H36N6O2/c1-20
    -6-9-28(38-11-10-34(3)4)1
    5-29(20)30(37)33-21(2)22-
    12-23(25-16-31-35(5)18-25
    )14-24(13-22)26-17-32-36(
    19-26)27-7-8-27/h6,9,12-1
    9,21,27H,7-8,10-11H2,1-5H
    3,(H,33,37);
    IVASDCDNDJPYPH-UHFFFAOYSA-N    		 Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)
    C4CC4)c5cnn(c5)C)OCCN(C)C; Cc1ccc(cc1C(=
    O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5c
    nn(c5)C)OCCN(C)C; C[C@@H](NC(=O)c1cc(OCC
    N(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5
    cnn(C)c5; CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C
    )c1cc(cc(c1)c1cn(nc1)C1CC1)c1cn(C)nc1; C
    [CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c
    2)c3cnn(c3)C4CC4)c5cnn(C)c5    		 N-{(1R)-1-[(3P,5P)-3-(1-cyclopropyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
    42605
    Y2J    		 1 C13 H18 Cl N3 O4 InChI=1S/C13H18ClN3O4/c1-
    20-9-4-15-13(19)17-7-5-16
    (6-8-17)12(18)10-2-3-11(1
    4)21-10/h2-3H,4-9H2,1H3,(
    H,15,19);
    VHIWNIAUJINVEH-UHFFFAOYSA-N    		 COCCNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2; CO
    CCNC(=O)N1CCN(CC1)C(=O)c2ccc(o2)Cl; N2(C
    CN(C(c1ccc(Cl)o1)=O)CC2)C(NCCOC)=O    		 4-(5-chlorofuran-2-carbonyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
    42606
    Y2K    		 4 C23 H24 Cl F4 N7 O4 InChI=1S/C23H24ClF4N7O4/c
    1-31-8-11-2-4-13-16(6-11)
    35(22(38)39-10-23(26,27)2
    8)17(9-32-21(29)30)18(13)
    34-20(37)19(36)33-12-3-5-
    14(24)15(25)7-12/h2-7,17-
    18,31H,8-10H2,1H3,(H,33,3
    6)(H,34,37)(H4,29,30,32)/
    t17-,18+/m1/s1;
    ZQTHNGZNKSRWJH-MSOLQXFVSA-N    		 CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c
    3)[CH](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2c1;
    CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl)CNC(=N)N)C(=O)OCC(F)(F)F; [H]/N=
    C(/N)\NC[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCC
    (F)(F)F)CNC)NC(=O)C(=O)Nc3ccc(c(c3)F)Cl;
    CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F
    )c3)[C@@H](CNC(N)=N)N(C(=O)OCC(F)(F)F)c2
    c1; Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2
    N(C1CNC(=N)N)C(=O)OCC(F)(F)F)CNC    		 2,2,2-trifluoroethyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    42607
    Y2M    		 1 C15 H21 N3 O3 InChI=1S/C15H21N3O3/c1-11
    -2-5-13(21-11)14(19)17-6-
    8-18(9-7-17)15(20)16-10-1
    2-3-4-12/h2,5,12H,3-4,6-1
    0H2,1H3,(H,16,20);
    ZXYKAGVWWGHBFN-UHFFFAOYSA-N    		 Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3; N
    3(C(=O)NCC1CC1)CCN(C(c2ccc(C)o2)=O)CC3;
    Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC3CC3    		 N-(cyclopropylmethyl)-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
    42608
    Y2N    		 1 C27 H31 N5 O2 S InChI=1S/C27H31N5O2S/c1-1
    8-6-7-24(34-9-8-31(3)4)13
    -25(18)27(33)30-19(2)20-1
    0-21(23-14-29-32(5)16-23)
    12-22(11-20)26-15-28-17-3
    5-26/h6-7,10-17,19H,8-9H2
    ,1-5H3,(H,30,33);
    HGOCITQKFLPHLS-UHFFFAOYSA-N    		 CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C)c1cc(cc(c
    1)c1cncs1)c1cn(C)nc1; C[CH](NC(=O)c1cc(O
    CCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4sc
    nc4; Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cn
    cs3)c4cnn(c4)C)OCCN(C)C; Cc1ccc(cc1C(=O)
    N[C@H](C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)O
    CCN(C)C; C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc
    1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4    		 5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide
    42609
    Y2O    		 4 C28 H29 Cl F N7 O4 InChI=1S/C28H29ClFN7O4/c1
    -33-13-17-7-9-19-22(11-17
    )37(28(40)41-15-16-5-3-2-
    4-6-16)23(14-34-27(31)32)
    24(19)36-26(39)25(38)35-1
    8-8-10-20(29)21(30)12-18/
    h2-12,23-24,33H,13-15H2,1
    H3,(H,35,38)(H,36,39)(H4,
    31,32,34)/t23-,24+/m1/s1;
    JMHDRQIIOQZAQE-RPWUZVMVSA-N    		 CNCc1ccc2c(c1)N(C(C2NC(=O)C(=O)Nc3ccc(c(
    c3)F)Cl)CNC(=N)N)C(=O)OCc4ccccc4; CNCc1c
    cc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@
    @H](CNC(N)=N)N(C(=O)OCc4ccccc4)c2c1; Clc
    1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2N(C1CNC
    (=N)N)C(=O)OCc1ccccc1)CNC; [H]/N=C(/N)\N
    C[C@@H]1[C@H](c2ccc(cc2N1C(=O)OCc3ccccc3
    )CNC)NC(=O)C(=O)Nc4ccc(c(c4)F)Cl; CNCc1c
    cc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH]
    (CNC(N)=N)N(C(=O)OCc4ccccc4)c2c1    		 benzyl (2R,3S)-2-(carbamimidamidomethyl)-3-[2-(4-chloro-3-fluoroanilino)(oxo)acetamido]-6-[(methylamino)methyl]-2,3-dihydro-1H-indole-1-carboxylate
    42610
    Y2P
    CHEMBL4787599    		 4 C29 H27 F5 N6 O4 InChI=1S/C29H27F5N6O4/c1-
    16(29(32,33)34)39(12-17-3
    -6-20(30)7-4-17)25(42)15-
    40-26(43)28(37-27(40)44)1
    0-23(31)21-9-18(5-8-22(21
    )28)19-11-36-38(13-19)14-
    24(41)35-2/h3-9,11,13,16,
    23H,10,12,14-15H2,1-2H3,(
    H,35,41)(H,37,44)/t16-,23
    +,28-/m0/s1;
    SWXCHCQCWFXILM-DAXQEMQKSA-N    		 N4(C(C1(CC(c2c1ccc(c2)c3cn(nc3)CC(=O)NC)
    F)NC4=O)=O)CC(N(Cc5ccc(cc5)F)C(C)C(F)(F)
    F)=O; C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(
    =O)CN2C(=O)[C@@]3(C[C@H](c4c3ccc(c4)c5cn
    n(c5)CC(=O)NC)F)NC2=O; CC(C(F)(F)F)N(Cc1
    ccc(cc1)F)C(=O)CN2C(=O)C3(CC(c4c3ccc(c4)
    c5cnn(c5)CC(=O)NC)F)NC2=O; CNC(=O)Cn1cc(
    cn1)c2ccc3c(c2)[CH](F)C[C]34NC(=O)N(CC(=
    O)N(Cc5ccc(F)cc5)[CH](C)C(F)(F)F)C4=O; C
    NC(=O)Cn1cc(cn1)c2ccc3c(c2)[C@H](F)C[C@]
    34NC(=O)N(CC(=O)N(Cc5ccc(F)cc5)[C@@H](C)
    C(F)(F)F)C4=O    		 2-[4-[(3'R,4S)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-spiro[imidazolidine-4,1'-indane]-5'-yl]pyrazol-1-yl]-N-methyl-acetamide
    42611
    Y2R    		 1 C29 H33 N3 O2 S2 InChI=1S/C29H33N3O2S2/c1-
    19-7-8-24(34-12-11-32(3)4
    )17-26(19)29(33)31-20(2)2
    1-14-22(27-6-5-13-35-27)1
    6-23(15-21)28-10-9-25(18-
    30)36-28/h5-10,13-17,20H,
    11-12,18,30H2,1-4H3,(H,31
    ,33);
    LNRHXFDDRMUVPS-UHFFFAOYSA-N    		 NCc1ccc(s1)c1cc(cc(c1)c1cccs1)C(C)NC(=O)
    c1cc(OCCN(C)C)ccc1C; Cc1ccc(cc1C(=O)NC(C
    )c2cc(cc(c2)c3ccc(s3)CN)c4cccs4)OCCN(C)C
    ; Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3c
    cc(s3)CN)c4cccs4)OCCN(C)C; C[CH](NC(=O)c
    1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3sc(CN)cc
    3)c4sccc4; C[C@@H](NC(=O)c1cc(OCCN(C)C)c
    cc1C)c2cc(cc(c2)c3sc(CN)cc3)c4sccc4    		 N-{(1R)-1-[(3P,5P)-3-[5-(aminomethyl)thiophen-2-yl]-5-(thiophen-2-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
    42612
    Y2S    		 2 C26 H30 F3 N3 O3 InChI=1S/C26H30F3N3O3/c1-
    30-24(33)13-18-4-3-5-19(1
    2-18)15-32-25(34)22-14-20
    (23(35-2)16-31-22)9-6-17-
    7-10-21(11-8-17)26(27,28)
    29/h3-6,9,12,14,16-17,21H
    ,7-8,10-11,13,15H2,1-2H3,
    (H,30,33)(H,32,34)/b9-6+/
    t17-,21-;
    YBEYBRFOUHYJAL-ZDXIVYMOSA-N    		 CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c(cn2)OC)/
    C=C/C3CCC(CC3)C(F)(F)F; CNC(=O)Cc1cccc(C
    NC(=O)c2cc(/C=C/[C@H]3CC[C@@H](CC3)C(F)(
    F)F)c(OC)cn2)c1; C(NCc1cc(CC(NC)=O)ccc1)
    (=O)c2ncc(c(c2)[C@H]=[C@H]C3CCC(CC3)C(F)
    (F)F)OC; CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c
    (cn2)OC)C=CC3CCC(CC3)C(F)(F)F; CNC(=O)Cc
    1cccc(CNC(=O)c2cc(C=C[CH]3CC[CH](CC3)C(F
    )(F)F)c(OC)cn2)c1    		 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide
    42613
    Y2V    		 1 C13 H16 F3 N3 O3 InChI=1S/C13H16F3N3O3/c1-
    9-2-3-10(22-9)11(20)18-4-
    6-19(7-5-18)12(21)17-8-13
    (14,15)16/h2-3H,4-8H2,1H3
    ,(H,17,21);
    RWJVYBNMCXCYMJ-UHFFFAOYSA-N    		 Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F
    ; N2(C(NCC(F)(F)F)=O)CCN(C(c1ccc(C)o1)=O
    )CC2; Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCC(
    F)(F)F    		 4-(5-methylfuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
    42614
    Y2W    		 4 C7 H15 N O6 S InChI=1S/C7H15NO6S/c8-4-1
    -5(9)7(11)6(10)3(4)2-15(1
    2,13)14/h3-7,9-11H,1-2,8H
    2,(H,12,13,14)/t3-,4+,5-,
    6+,7+/m0/s1;
    UVCDOBMNOOKYMK-PJEQPVAWSA-N    		 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)
    CS(=O)(=O)O)N; N[C@@H]1C[C@H](O)[C@@H](O
    )[C@H](O)[C@H]1C[S](O)(=O)=O; C1C(C(C(C(
    C1O)O)O)CS(=O)(=O)O)N; N[CH]1C[CH](O)[CH
    ](O)[CH](O)[CH]1C[S](O)(=O)=O    		 [(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid
    42615
    Y2Y    		 0 C7 H13 N O5 InChI=1S/C7H13NO5/c8-4(3-
    7(12)13)5(9)1-2-6(10)11/h
    4-5,9H,1-3,8H2,(H,10,11)(
    H,12,13)/t4-,5+/m0/s1;
    XBEFTDYWKMUVOR-CRCLSJGQSA-N    		 C(CC(=O)O)C(C(CC(=O)O)N)O; N[CH](CC(O)=O
    )[CH](O)CCC(O)=O; NC(CC(O)=O)C(CCC(=O)O)
    O; C(CC(=O)O)[C@H]([C@H](CC(=O)O)N)O; N[
    C@@H](CC(O)=O)[C@H](O)CCC(O)=O    		 (3S,4R)-3-amino-4-hydroxyheptanedioic acid
    42616
    Y3
    CHEMBL144613
    ZINC000001621007    		 3 C12 H11 N O8 S2 InChI=1S/C12H11NO8S2/c1-6
    (14)13-10-4-8(22(16,17)18
    )2-7-3-9(23(19,20)21)5-11
    (15)12(7)10/h2-5,15H,1H3,
    (H,13,14)(H,16,17,18)(H,1
    9,20,21);
    DACUJXBUANTBKE-UHFFFAOYSA-N    		 CC(=O)Nc1cc(cc2cc(cc(O)c12)[S](O)(=O)=O)
    [S](O)(=O)=O; CC(=O)Nc1cc(cc2c1c(cc(c2)S
    (=O)(=O)O)O)S(=O)(=O)O; O=S(=O)(O)c1cc(N
    C(=O)C)c2c(c1)cc(cc2O)S(=O)(=O)O    		 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID
    42617
    Y30
    CHEMBL4447592
    ZINC000169348043    		 1 C30 H29 Cl2 N3 O5 InChI=1S/C30H29Cl2N3O5/c1
    -30(2,3)34-28(37)27(25-23
    -13-10-21(32)14-24(23)33-
    26(25)29(38)39)35(17-36)1
    5-18-6-11-22(12-7-18)40-1
    6-19-4-8-20(31)9-5-19/h4-
    14,17,27,33H,15-16H2,1-3H
    3,(H,34,37)(H,38,39)/t27-
    /m0/s1;
    PESUUIPTWNTJKA-MHZLTWQESA-N    		 CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)
    Cl)N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O; CC(C
    )(C)NC(=O)[CH](N(Cc1ccc(OCc2ccc(Cl)cc2)c
    c1)C=O)c3c([nH]c4cc(Cl)ccc34)C(O)=O; Clc
    1ccc(cc1)COc2ccc(cc2)CN(C=O)C(c4c3ccc(Cl
    )cc3nc4C(=O)O)C(=O)NC(C)(C)C; CC(C)(C)NC
    (=O)[C@@H](N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C
    =O)c3c([nH]c4cc(Cl)ccc34)C(O)=O; CC(C)(C
    )NC(=O)[C@@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl
    )N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O    		 3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
    42618
    Y31
    CHEMBL247336
    ZINC000000039490    		 1 C6 H4 Br N O2 InChI=1S/C6H4BrNO2/c7-5-1
    -4(6(9)10)2-8-3-5/h1-3H,(
    H,9,10);
    FQIUCPGDKPXSLL-UHFFFAOYSA-N    		 OC(=O)c1cncc(Br)c1; c1c(cncc1Br)C(=O)O;
    c1(Br)cc(cnc1)C(O)=O    		 5-bromopyridine-3-carboxylic acid
    42619
    Y32    		 2 C18 H18 N2 O5 InChI=1S/C18H18N2O5/c19-1
    6(21)10-9-15(18(23)24)20-
    17(22)12-5-4-8-14(11-12)2
    5-13-6-2-1-3-7-13/h1-8,11
    ,15H,9-10H2,(H2,19,21)(H,
    20,22)(H,23,24)/t15-/m0/s
    1;
    MLMXIRRYCOORCS-HNNXBMFYSA-N    		 NC(=O)CC[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)
    C(O)=O; c1ccc(cc1)Oc2cccc(c2)C(=O)NC(CCC
    (=O)N)C(=O)O; c1ccc(cc1)Oc2cccc(c2)C(=O)
    N[C@@H](CCC(=O)N)C(=O)O; NC(=O)CC[CH](NC
    (=O)c1cccc(Oc2ccccc2)c1)C(O)=O    		 (2~{S})-5-azanyl-5-oxidanylidene-2-[(3-phenoxyphenyl)carbonylamino]pentanoic acid
    42620
    Y33    		 4 C17 H27 N3 O6 S InChI=1S/C17H27N3O6S/c1-8
    (21)12(15(23)24)17(2)6-11
    (13(19-17)16(25)26)27-9-5
    -10(18-7-9)14(22)20(3)4/h
    8-10,12,18-19,21H,5-7H2,1
    -4H3,(H,23,24)(H,25,26)/t
    8-,9+,10+,12+,17-/m1/s1;
    VXMSHTHJORSDKD-YTOYJYLESA-N    		 CC(C(C(=O)O)C1(CC(=C(N1)C(=O)O)SC2CC(NC2
    )C(=O)N(C)C)C)O; C[C@@H](O)[C@@H](C(O)=O
    )[C@@]1(C)CC(=C(N1)C(O)=O)S[C@@H]2CN[C@@
    H](C2)C(=O)N(C)C; CC1(CC(SC2CC(NC2)C(=O)
    N(C)C)=C(N1)C(=O)O)C(C(O)C)C(=O)O; C[C@H
    ]([C@@H](C(=O)O)[C@]1(CC(=C(N1)C(=O)O)S[
    C@H]2C[C@H](NC2)C(=O)N(C)C)C)O; C[CH](O)
    [CH](C(O)=O)[C]1(C)CC(=C(N1)C(O)=O)S[CH]
    2CN[CH](C2)C(=O)N(C)C    		 (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
    42621
    Y34
    ZINC000005177765    		 1 C7 H6 O4 S InChI=1S/C7H6O4S/c8-7(9)6
    -5-4(3-12-6)10-1-2-11-5/h
    3H,1-2H2,(H,8,9);
    DCCRIIFBJZOPAV-UHFFFAOYSA-N    		 OC(=O)c1scc2OCCOc12; C2COc1c(csc1C(=O)O)
    O2; c1c2c(c(s1)C(=O)O)OCCO2    		 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid
    42622
    Y35    		 2 C44 H46 B N4 O5 InChI=1S/C44H46BN4O5/c46-
    28-30-5-1-7-34(23-30)32-1
    5-19-48(20-16-32)43(50)38
    -11-3-9-36(25-38)37-10-4-
    12-40(26-37)45(52)53-41-1
    4-13-39(27-42(41)54-45)44
    (51)49-21-17-33(18-22-49)
    35-8-2-6-31(24-35)29-47/h
    1-14,23-27,32-33,52H,15-2
    2,28-29,46-47H2/q-1/t45-/
    m1/s1;
    BXWXLCXUQLTPFH-WBVITSLISA-N    		 NCc1cccc(c1)[CH]2CCN(CC2)C(=O)c3cccc(c3)
    c4cccc(c4)[B-]5(O)Oc6ccc(cc6O5)C(=O)N7CC
    [CH](CC7)c8cccc(CN)c8; NCc1cccc(c1)[C@H]
    2CCN(CC2)C(=O)c3cccc(c3)c4cccc(c4)[B-]5(
    O)Oc6ccc(cc6O5)C(=O)N7CC[C@@H](CC7)c8ccc
    c(CN)c8; [B-]1(Oc2ccc(cc2O1)C(=O)N3CCC(C
    C3)c4cccc(c4)CN)(c5cccc(c5)c6cccc(c6)C(=
    O)N7CCC(CC7)c8cccc(c8)CN)O; O=C(N2CCC(c1
    cc(ccc1)CN)CC2)c3cccc(c3)c4cc(ccc4)[B-]5
    (Oc6c(O5)cc(cc6)C(=O)N7CCC(CC7)c8cc(ccc8
    )CN)O    		 (3'-{4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl}[1,1'-biphenyl]-3-yl){4-[3-(aminomethyl)phenyl]piperidin-1-yl}[3,4-di(hydroxy-kappaO)phenyl]methanonato(2-)hydroxyborate(1-)
    42623
    Y36    		 1 C29 H30 N6 O3 S InChI=1S/C29H30N6O3S/c1-5
    -39(37,38)33-23-16-20(21-
    17-24(30-3)28(36)34(4)19-
    21)18-25-22(23)12-15-35(2
    5)29(2,26-10-6-8-13-31-26
    )27-11-7-9-14-32-27/h6-19
    ,30,33H,5H2,1-4H3;
    LWAOKJXRYBDGOH-UHFFFAOYSA-N    		 CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)
    c4ccccn4)C5=CN(C(=O)C(=C5)NC)C; c2(cc(C1
    =CN(C(C(=C1)NC)=O)C)cc3c2ccn3C(c4ncccc4)
    (c5ncccc5)C)NS(CC)(=O)=O; CC[S](=O)(=O)N
    c1cc(cc2n(ccc12)C(C)(c3ccccn3)c4ccccn4)C
    5=CN(C)C(=O)C(=C5)NC    		 N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
    42624
    Y37    		 3 C14 H18 F N2 O7 P InChI=1S/C14H18FN2O7P/c1-
    7-13(18)10(9(4-16-7)6-24-
    25(21,22)23)5-17-12-3-8(1
    4(19)20)2-11(12)15/h3-4,8
    ,11,17-18H,2,5-6H2,1H3,(H
    ,19,20)(H2,21,22,23)/t8-,
    11-/m1/s1;
    YUSFTNIOKSVGAN-LDYMZIIASA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[
    C@H]2F)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(
    CNC2=C[CH](C[CH]2F)C(O)=O)c1O; C1C(C(=CC
    1C(O)=O)NCc2c(cnc(C)c2O)COP(O)(O)=O)F; C
    c1ncc(CO[P](O)(O)=O)c(CNC2=C[C@@H](C[C@H
    ]2F)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O
    )CNC2=CC(CC2F)C(=O)O)O    		 (1R,4R)-4-fluoro-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-2-ene-1-carboxylic acid
    42625
    Y38
    CHEMBL3971551
    ZINC000095920991    		 4 C26 H28 N2 O5 S InChI=1S/C26H28N2O5S/c1-1
    9(2)24(26(30)31)28(18-17-
    27-25(29)22-11-7-4-8-12-2
    2)34(32,33)23-15-13-21(14
    -16-23)20-9-5-3-6-10-20/h
    3-16,19,24H,17-18H2,1-2H3
    ,(H,27,29)(H,30,31)/t24-/
    m1/s1;
    BKYHPXRQAHYJBN-XMMPIXPASA-N    		 CC(C)[CH](N(CCNC(=O)c1ccccc1)[S](=O)(=O)
    c2ccc(cc2)c3ccccc3)C(O)=O; CC(C)[C@@H](N
    (CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c
    3ccccc3)C(O)=O; O=S(=O)(N(C(C(=O)O)C(C)C
    )CCNC(=O)c1ccccc1)c3ccc(c2ccccc2)cc3; CC
    (C)C(C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)
    c2ccc(cc2)c3ccccc3; CC(C)[C@H](C(=O)O)N(
    CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3cc
    ccc3    		 N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine
    42626
    Y39
    ZINC000060025617    		 3 C13 H24 O2 InChI=1S/C13H24O2/c1-2-3-
    4-5-6-7-8-9-11-10-12(11)1
    3(14)15/h11-12H,2-10H2,1H
    3,(H,14,15)/t11-,12-/m0/s
    1;
    GVGYASDUOPEXET-RYUDHWBXSA-N    		 CCCCCCCCC[C@H]1C[C@@H]1C(O)=O; CCCCCCCCC
    [C@H]1C[C@@H]1C(=O)O; CCCCCCCCCC1CC1C(=O
    )O; CCCCCCCCC[CH]1C[CH]1C(O)=O; O=C(O)C1
    CC1CCCCCCCCC    		 (1S,2S)-2-nonylcyclopropanecarboxylic acid
    42627
    Y3A
    ZINC000263621179    		 5 C22 H26 Cl N3 O5 InChI=1S/C22H26ClN3O5/c23
    -12-19(27)18(11-16-7-3-1-
    4-8-16)26-21(29)14-24-20(
    28)13-25-22(30)31-15-17-9
    -5-2-6-10-17/h1-10,18-19,
    27H,11-15H2,(H,24,28)(H,2
    5,30)(H,26,29)/t18-,19-/m
    0/s1;
    WLEADEPGUSFGIL-OALUTQOASA-N    		 O[C@@H](CCl)[C@H](Cc1ccccc1)NC(=O)CNC(=O
    )CNC(=O)OCc2ccccc2; O[CH](CCl)[CH](Cc1cc
    ccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2; c1c
    cc(cc1)CC(C(CCl)O)NC(=O)CNC(=O)CNC(=O)OC
    c2ccccc2; ClCC(O)C(NC(=O)CNC(=O)CNC(=O)O
    Cc1ccccc1)Cc2ccccc2; c1ccc(cc1)C[C@@H]([
    C@H](CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc
    2    		 N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]glycinamide;
    Z-Gly-Gly-Phe-Chloromethyl ketone (bound form)
    42628
    Y3C    		 1 C22 H23 N3 O5 InChI=1S/C22H23N3O5/c23-1
    9(26)11-10-17(22(29)30)24
    -20(27)18(12-14-6-2-1-3-7
    -14)25-13-15-8-4-5-9-16(1
    5)21(25)28/h1-9,17-18H,10
    -13H2,(H2,23,26)(H,24,27)
    (H,29,30)/t17-,18-/m0/s1;
    HSTLLKBRGCBKBS-ROUUACIJSA-N    		 NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)N2Cc
    3ccccc3C2=O)C(O)=O; NC(=O)CC[CH](NC(=O)[
    CH](Cc1ccccc1)N2Cc3ccccc3C2=O)C(O)=O; c1
    ccc(cc1)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(
    =O)O)N2Cc3ccccc3C2=O; c1ccc(cc1)CC(C(=O)
    NC(CCC(=O)N)C(=O)O)N2Cc3ccccc3C2=O    		 (2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoic acid
    42629
    Y3D    		 3 C14 H17 N2 O8 P InChI=1S/C14H17N2O8P/c1-7
    -13(18)10(9(4-15-7)6-24-2
    5(21,22)23)5-16-11-2-8(14
    (19)20)3-12(11)17/h4-5,8,
    11,18H,2-3,6H2,1H3,(H,19,
    20)(H2,21,22,23)/b16-5+/t
    8-,11+/m1/s1;
    XLGFWCHBZWEILL-SNTOBFBISA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2C[C@
    H](CC2=O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(
    O)O)C=NC2CC(CC2=O)C(=O)O)O; [C@H](c1c(cn
    c(C)c1O)COP(=O)(O)O)=NC2CC(CC2=O)C(O)=O;
    Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2C[CH](CC
    2=O)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(C
    =N[C@H]2C[C@H](CC2=O)C(O)=O)c1O    		 (1R,3S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxocyclopentane-1-carboxylic acid
    42630
    Y3E
    CHEMBL571436
    ZINC000001596410    		 1 C9 H7 N S2 InChI=1S/C9H7NS2/c11-9-10
    -8(6-12-9)7-4-2-1-3-5-7/h
    1-6H,(H,10,11);
    CYCKHTAVNBPQDB-UHFFFAOYSA-N    		 S=C1NC(=CS1)c2ccccc2; S=C1NC(=CS1)c1cccc
    c1; c1ccc(cc1)C2=CSC(=S)N2    		 4-phenyl-1,3-thiazole-2(3H)-thione
    42631
    Y3G
    CHEMBL355200
    DB03516
    ZINC000000005467    		 12 C6 H4 N2 O2 InChI=1S/C6H4N2O2/c1-2-4-
    3-7-6(10)8-5(4)9/h1,3H,(H
    2,7,8,9,10);
    JOZGNYDSEBIJDH-UHFFFAOYSA-N    		 C#CC=1C(NC(NC=1)=O)=O; C#CC1=CNC(=O)NC1=
    O; O=C1NC=C(C#C)C(=O)N1    		 5-ethynylpyrimidine-2,4(1H,3H)-dione
    42632
    Y3I    		 7 C19 H19 Cl N6 InChI=1S/C19H19ClN6/c1-11
    -5-14(22)9-26(8-11)19-16-
    15(13-4-2-3-12(6-13)7-21)
    17(20)25-18(16)23-10-24-1
    9/h2-4,6,10-11,14H,5,8-9,
    22H2,1H3,(H,23,24,25)/t11
    -,14+/m0/s1;
    BSBZFPBEYMSVPJ-SMDDNHRTSA-N    		 CC1CC(CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc
    (c4)C#N)N; N#Cc1cccc(c1)c1c2c(ncnc2[NH]c
    1Cl)N1CC(C)CC(N)C1; C[C@H]1C[C@H](CN(C1)
    c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N; C
    [CH]1C[CH](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4c
    ccc(c4)C#N)c23; C[C@H]1C[C@@H](N)CN(C1)c
    2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23    		 (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
    42633
    Y3J
    ZINC000078038700    		 6 C10 H11 F2 N5 O3 InChI=1S/C10H11F2N5O3/c11
    -7(12)6-4(18)5(19)10(20-6
    )17-2-16-3-8(13)14-1-15-9
    (3)17/h1-2,4-7,10,18-19H,
    (H2,13,14,15)/t4-,5-,6-,1
    0+/m0/s1;
    YQLJSFYLQCBEKY-AVGUDYQDSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(F)F)O)O)N
    ; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C(F)F)[C
    @@H](O)[C@@H]3O; c1nc(c2c(n1)n(cn2)[C@H]
    3C([C@@H]([C@H](O3)C(F)F)O)O)N; Nc1ncnc2
    n(cnc12)[CH]3O[CH](C(F)F)[CH](O)[CH]3O    		 5,5-DIFLUOROMETHYL ADENOSINE
    42634
    Y3L
    CHEMBL4556783
    ZINC000000568692    		 4 C9 H7 Cl N2 O S InChI=1S/C9H7ClN2OS/c1-5(
    13)11-9-12-7-3-2-6(10)4-8
    (7)14-9/h2-4H,1H3,(H,11,1
    2,13);
    BCQXILHHRAEBLY-UHFFFAOYSA-N    		 CC(=O)Nc1nc2ccc(cc2s1)Cl; CC(=O)Nc1sc2cc
    (Cl)ccc2n1    		 N-(5-CHLORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE
    42635
    Y3M
    ZINC000263620901    		 1 C25 H22 N4 O4 S InChI=1S/C25H22N4O4S/c1-2
    -32-24(31)23-22-13(12-26-
    23)20(21-16(27-22)8-5-9-1
    7(21)30)18-10-11-19(33-18
    )34-25-28-14-6-3-4-7-15(1
    4)29-25/h3-4,6-7,10-12,20
    ,26,30H,2,5,8-9H2,1H3,(H,
    28,29)/t20-/m1/s1;
    POXQKNUAFHJFKI-HXUWFJFHSA-N    		 CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(CCCC3=N
    2)O)c4ccc(o4)Sc5[nH]c6ccccc6n5; CCOC(=O)
    c1[nH]cc2[CH](c3oc(Sc4[nH]c5ccccc5n4)cc3
    )C6=C(O)CCCC6=Nc12; CCOC(=O)c1c2c(c[nH]1
    )C(C3=C(CCCC3=N2)O)c4ccc(o4)Sc5[nH]c6ccc
    cc6n5; CCOC(=O)c1[nH]cc2[C@H](c3oc(Sc4[n
    H]c5ccccc5n4)cc3)C6=C(O)CCCC6=Nc12; O=C(
    OCC)c6c5N=C1C(=C(O)CCC1)C(c4oc(Sc2nc3c(n
    2)cccc3)cc4)c5cn6    		 ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
    42636
    Y3N    		 1 C10 H7 F3 N2 O InChI=1S/C10H7F3N2O/c1-6(
    16)15-9-3-2-7(5-14)4-8(9)
    10(11,12)13/h2-4H,1H3,(H,
    15,16);
    OBFBGHKUUCGSPC-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1C(F)(F)F)C#N; O=C(C)Nc1c
    cc(cc1C(F)(F)F)C#N    		 N-[4-cyano-2-(trifluoromethyl)phenyl]acetamide
    42637
    Y3O    		 5 C19 H19 Cl N6 InChI=1S/C19H19ClN6/c1-11
    -5-6-14(22)9-26(11)19-16-
    15(13-4-2-3-12(7-13)8-21)
    17(20)25-18(16)23-10-24-1
    9/h2-4,7,10-11,14H,5-6,9,
    22H2,1H3,(H,23,24,25)/t11
    -,14+/m0/s1;
    IWFMUUASEIUTAN-SMDDNHRTSA-N    		 CC1CCC(CN1c2c3c(c([nH]c3ncn2)Cl)c4cccc(c
    4)C#N)N; C[CH]1CC[CH](N)CN1c2ncnc3[nH]c(
    Cl)c(c4cccc(c4)C#N)c23; C[C@H]1CC[C@H](C
    N1c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N;
    C[C@H]1CC[C@@H](N)CN1c2ncnc3[nH]c(Cl)c(
    c4cccc(c4)C#N)c23; N#Cc1cccc(c1)c1c2c(nc
    nc2[NH]c1Cl)N1CC(N)CCC1C    		 (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
    42638
    Y3P
    ZINC000100066920    		 7 C4 H4 O5 InChI=1S/C4H4O5/c5-2(4(8)
    9)1-3(6)7/h1,5H,(H,6,7)(H
    ,8,9)/b2-1-;
    UWYVPFMHMJIBHE-UPHRSURJSA-N    		 OC(=O)/C=C(O)/C(O)=O; OC(=O)C=C(O)C(O)=O
    ; C(=C(/C(=O)O)\O)\C(=O)O; C(=C(C(=O)O)O
    )C(=O)O    		 (~{Z})-2-oxidanylbut-2-enedioic acid
    42639
    Y3R    		 4 C28 H31 N3 O5 S InChI=1S/C28H31N3O5S/c1-3
    -36-27(34)14-13-26(33)31-
    30-25(32)12-11-20-7-4-5-1
    0-24(20)28(35)29-19(2)21-
    8-6-9-22(17-21)23-15-16-3
    7-18-23/h4-10,15-19H,3,11
    -14H2,1-2H3,(H,29,35)(H,3
    0,32)(H,31,33);
    VCEOCCSGIGLDNU-UHFFFAOYSA-N    		 CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C
    @H](C)c2cccc(c2)c3cscc3; CCOC(=O)CCC(=O)
    NNC(=O)CCc1ccccc1C(=O)NC(C)c2cccc(c2)c3c
    csc3; CCOC(=O)CCC(=O)NNC(=O)CCc1ccccc1C(
    =O)N[CH](C)c2cccc(c2)c3cscc3; O=C(OCC)CC
    C(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc(c
    1)c1ccsc1; CCOC(=O)CCC(=O)NNC(=O)CCc1ccc
    cc1C(=O)N[C@H](C)c2cccc(c2)c3ccsc3    		 ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate
    42640
    Y3S    		 1 C18 H20 F N3 O3 S InChI=1S/C18H20FN3O3S/c1-
    12-11-21(17(23)16-15(19)7
    -10-26-16)8-9-22(12)18(24
    )20-13-3-5-14(25-2)6-4-13
    /h3-7,10,12H,8-9,11H2,1-2
    H3,(H,20,24)/t12-/m1/s1;
    IFZPOZKASMLFRK-GFCCVEGCSA-N    		 CC1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3c(cc
    s3)F; COc1ccc(NC(=O)N2CCN(C[CH]2C)C(=O)c
    3sccc3F)cc1; C[C@@H]1CN(CCN1C(=O)Nc2ccc(
    cc2)OC)C(=O)c3c(ccs3)F; COc1ccc(NC(=O)N2
    CCN(C[C@H]2C)C(=O)c3sccc3F)cc1    		 (2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide
    42641
    Y3T    		 4 C20 H23 Cl F N3 O3 InChI=1S/C20H23ClFN3O3/c1
    -25(2)10-4-5-19(26)24-17-
    11-13(6-9-18(17)28-3)20(2
    7)23-14-7-8-16(22)15(21)1
    2-14/h6-9,11-12H,4-5,10H2
    ,1-3H3,(H,23,27)(H,24,26);
    VFCRGORDSAIMRG-UHFFFAOYSA-N    		 Fc1ccc(NC(=O)c2ccc(OC)c(NC(=O)CCCN(C)C)c
    2)cc1Cl; CN(C)CCCC(=O)Nc1cc(ccc1OC)C(=O)
    Nc2ccc(c(c2)Cl)F; COc1ccc(cc1NC(=O)CCCN(
    C)C)C(=O)Nc2ccc(F)c(Cl)c2    		 N-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide
    42642
    Y3U
    CHEMBL4518549    		 2 C19 H24 N4 O10 S InChI=1S/C19H24N4O10S/c1-
    22-14(25)6-7-23(19(22)29)
    18-16(27)15(26)13(33-18)9
    -32-34(30,31)21-17(28)12(
    20)8-10-2-4-11(24)5-3-10/
    h2-7,12-13,15-16,18,24,26
    -27H,8-9,20H2,1H3,(H,21,2
    8)/t12-,13+,15+,16+,18+/m
    0/s1;
    JZICRHJSYJTEMP-IQNGCQKYSA-N    		 CN1C(=O)C=CN(C1=O)C2C(C(C(O2)COS(=O)(=O)
    NC(=O)C(Cc3ccc(cc3)O)N)O)O; CN1C(=O)C=CN
    (C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=
    O)(=O)NC(=O)[C@H](Cc3ccc(cc3)O)N)O)O; CN
    1C(=O)C=CN([C@@H]2O[C@H](CO[S](=O)(=O)NC
    (=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]
    2O)C1=O; CN1C(=O)C=CN([CH]2O[CH](CO[S](=
    O)(=O)NC(=O)[CH](N)Cc3ccc(O)cc3)[CH](O)[
    CH]2O)C1=O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
    42643
    Y3V    		 1 C16 H24 N4 O2 InChI=1S/C16H24N4O2/c1-12
    -11-19(15(21)14-4-3-7-18(
    14)2)8-9-20(12)16(22)17-1
    0-13-5-6-13/h3-4,7,12-13H
    ,5-6,8-11H2,1-2H3,(H,17,2
    2)/t12-/m0/s1;
    XDZATLOJFOESFE-LBPRGKRZSA-N    		 C[C@@H]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3
    C; N3(C(=O)c1cccn1C)CCN(C(=O)NCC2CC2)C(C
    )C3; CC1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn3
    C; C[CH]1CN(CCN1C(=O)NCC2CC2)C(=O)c3cccn
    3C    		 (2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide
    42644
    Y3Y    		 1 C14 H21 N3 O3 S InChI=1S/C14H21N3O3S/c1-1
    1-10-16(13(18)12-4-3-9-21
    -12)6-7-17(11)14(19)15-5-
    8-20-2/h3-4,9,11H,5-8,10H
    2,1-2H3,(H,15,19)/t11-/m1
    /s1;
    PMIQPYIXNLYXTF-LLVKDONJSA-N    		 C[C@@H]1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2;
    COCCNC(=O)N1CCN(C[C@H]1C)C(=O)c2sccc2; C
    C1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2; COCCNC
    (=O)N1CCN(C[CH]1C)C(=O)c2sccc2    		 (2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
    42645
    Y3Z    		 16 C26 H21 N O10 S2 InChI=1S/C26H21NO10S2/c28
    -20-6-5-16(9-21(20)29)38(
    34,35)15-3-1-14(2-4-15)7-
    8-27-19-12-24(32)22(30)10
    -17(19)18-11-23(31)25(33)
    13-26(18)39(27,36)37/h1-6
    ,9-13,28-33H,7-8H2;
    FDEWFIPCMCTXMT-UHFFFAOYSA-N    		 Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CCN3c4cc(O)
    c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2; c1c
    c(ccc1CCN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)
    O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O; Oc1cc(c
    cc1O)S(=O)(=O)c1ccc(cc1)CCN1c2cc(O)c(O)c
    c2c2cc(O)c(O)cc2S1(=O)=O    		 (10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
    42646
    Y41    		 2 C20 H20 N2 O InChI=1S/C20H20N2O/c1-13-
    16(10-6-12-19(13)21)20(23
    )22-14(2)17-11-5-8-15-7-3
    -4-9-18(15)17/h3-12,14H,2
    1H2,1-2H3,(H,22,23)/t14-/
    m1/s1;
    PZEBTCMUWPLVEX-CQSZACIVSA-N    		 C[C@@H](NC(=O)c1cccc(N)c1C)c2cccc3ccccc2
    3; Cc1c(cccc1N)C(=O)N[C@H](C)c2cccc3c2cc
    cc3; O=C(c1cccc(N)c1C)NC(C)c2cccc3c2cccc
    3; Cc1c(cccc1N)C(=O)NC(C)c2cccc3c2cccc3;
    C[CH](NC(=O)c1cccc(N)c1C)c2cccc3ccccc23    		 3-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
    42647
    Y43
    ZINC000008217141    		 2 C10 H15 N4 O13 P3 InChI=1S/C10H15N4O13P3/c1
    5-5-1-7(14-4-13-8-9(14)11
    -3-12-10(8)16)25-6(5)2-24
    -29(20,21)27-30(22,23)26-
    28(17,18)19/h3-7,15H,1-2H
    2,(H,20,21)(H,22,23)(H,11
    ,12,16)(H2,17,18,19)/t5-,
    6+,7+/m0/s1;
    UFJPAQSLHAGEBL-RRKCRQDMSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)n2cnc3C(=O)N=CNc23; O[C@H]
    1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)n2cnc3C(=O)N=CNc23; c1nc2c(
    n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O
    )(O)OP(=O)(O)O)O)NC=NC2=O; c1nc2c(n1C3CC
    (C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)NC
    =NC2=O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1O
    C(CC1O)n1cnc2c1NC=NC2=O    		 2'-deoxyinosine 5'-triphosphate
    42648
    Y44    		 1 C16 H18 N4 O2 S InChI=1S/C16H18N4O2S/c21-
    15(14-4-2-10-23-14)19-6-8
    -20(9-7-19)16(22)18-12-13
    -3-1-5-17-11-13/h1-5,10-1
    1H,6-9,12H2,(H,18,22);
    QWTHOPVYVVYMKH-UHFFFAOYSA-N    		 O=C(NCc1cccnc1)N2CCN(CC2)C(=O)c3sccc3; N
    (Cc1cccnc1)C(N3CCN(C(=O)c2cccs2)CC3)=O;
    c1cc(cnc1)CNC(=O)N2CCN(CC2)C(=O)c3cccs3    		 N-[(pyridin-3-yl)methyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
    42649
    Y45    		 3 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -3-5(15)7(17)9(11(19)23-3
    )25-27(21,22)26-10-8(18)6
    (16)4(2-14)24-12(10)20/h3
    -20H,1-2H2,(H,21,22)/t3-,
    4-,5-,6-,7+,8+,9-,10-,11+
    ,12+/m1/s1;
    DCDHSOINTWUWCZ-NCFXGAEVSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O
    P(=O)(O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@
    H]2O)CO)O)O)O)O)O; OC[CH]1O[CH](O)[CH](O
    [P](O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[
    CH]2O)[CH](O)[CH]1O; C(C1C(C(C(C(O1)O)OP
    (=O)(O)OC2C(C(C(OC2O)CO)O)O)O)O)O; OC[C@
    H]1O[C@H](O)[C@H](O[P](O)(=O)O[C@H]2[C@@
    H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](
    O)[C@@H]1O    		 Agrocinopine D-like (C2-C2 linked;
    with two alpha-D-glucopyranoses);
    Agrocinopine D-like;
    bis[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate;
    D-glucose-2-phosphate-2-glucose
    42650
    Y46
    ZINC000095920862    		 4 C17 H16 N4 O4 S InChI=1S/C17H16N4O4S/c18-
    15-14(20-26(24,25)13-9-5-
    2-6-10-13)16(22)19-17(23)
    21(15)11-12-7-3-1-4-8-12/
    h1-10,20H,11,18H2,(H,19,2
    2,23);
    VEUJHCYBBDYKBP-UHFFFAOYSA-N    		 c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NS(=O)(=O)c
    3ccccc3)N; NC1=C(N[S](=O)(=O)c2ccccc2)C(
    =O)NC(=O)N1Cc3ccccc3; O=S(=O)(c1ccccc1)N
    C2=C(N)N(C(=O)NC2=O)Cc3ccccc3    		 N-(6-AMINO-1-BENZYL-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)BENZENESULFONAMIDE
    42651
    Y47    		 1 C17 H20 N4 O3 InChI=1S/C17H20N4O3/c1-13
    -4-5-15(24-13)16(22)20-7-
    9-21(10-8-20)17(23)19-12-
    14-3-2-6-18-11-14/h2-6,11
    H,7-10,12H2,1H3,(H,19,23);
    HGHNCKMHUMBNIY-UHFFFAOYSA-N    		 N1(CCN(CC1)C(NCc2cnccc2)=O)C(c3ccc(C)o3)
    =O; Cc1ccc(o1)C(=O)N2CCN(CC2)C(=O)NCc3cc
    cnc3; Cc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCc3
    cccnc3    		 4-(5-methylfuran-2-carbonyl)-N-[(pyridin-3-yl)methyl]piperazine-1-carboxamide
    42652
    Y48    		 1 C21 H28 F3 N3 O8 S InChI=1S/C21H28F3N3O8S/c1
    -10(2)5-16(27-21(31)35-9-
    12-6-14(23)15(24)8-13(12)
    22)19(29)26-17(20(30)36(3
    2,33)34)7-11-3-4-25-18(11
    )28/h6,8,10-11,16-17,20,3
    0H,3-5,7,9H2,1-2H3,(H,25,
    28)(H,26,29)(H,27,31)(H,3
    2,33,34)/t11-,16-,17-,20-
    /m0/s1;
    UQJSPTNSSUFGMT-IREPMIDKSA-N    		 CC(C)C[CH](NC(=O)OCc1cc(F)c(F)cc1F)C(=O)
    N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O;
    CC(C)C[C@H](NC(=O)OCc1cc(F)c(F)cc1F)C(=
    O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O
    )(=O)=O; CC(C)CC(NC(=O)OCc1cc(F)c(F)cc1F
    )C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C
    )C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C
    @@H](O)S(=O)(=O)O)NC(=O)OCc2cc(c(cc2F)F)
    F; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(
    =O)O)NC(=O)OCc2cc(c(cc2F)F)F    		 (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[(2,4,5-trifluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
    42653
    Y49    		 1 C19 H13 N5 O4 InChI=1S/C19H13N5O4/c20-1
    5(25)13-14-17(24(19(28)22
    -14)12-4-2-1-3-5-12)23-16
    (21-13)10-6-8-11(9-7-10)1
    8(26)27/h1-9H,(H2,20,25)(
    H,22,28)(H,26,27);
    ZIQWXRLSVVVXBM-UHFFFAOYSA-N    		 c1ccc(cc1)N2c3c(c(nc(n3)c4ccc(cc4)C(=O)O
    )C(=O)N)NC2=O; NC(=O)c1nc(nc2N(C(=O)Nc12
    )c3ccccc3)c4ccc(cc4)C(O)=O    		 4-(6-aminocarbonyl-8-oxidanylidene-9-phenyl-7H-purin-2-yl)benzoic acid
    42654
    Y4B
    CHEMBL207538
    DB11859
    ZINC000004081043    		 24 C21 H34 O2 InChI=1S/C21H34O2/c1-13(2
    2)17-6-7-18-16-5-4-14-12-
    15(23)8-10-20(14,2)19(16)
    9-11-21(17,18)3/h14-19,23
    H,4-12H2,1-3H3/t14-,15+,1
    6-,17+,18-,19-,20-,21+/m0
    /s1;
    AURFZBICLPNKBZ-SYBPFIFISA-N    		 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H
    ]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C; CC(=
    O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)
    CC[C@]4(C)[C@H]3CC[C@]12C; CC(=O)[CH]1CC
    [CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C
    C[C]12C; CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C
    3CCC12C; CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC
    (C4)O)C)C    		 allopregnanolone;
    3beta-hydroxy-5beta,10alpha,14beta,17alpha-pregnan-20-one;
    Brexanolone
    42655
    Y4D    		 2 C24 H41 N3 O8 S InChI=1S/C24H41N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h14-20,23,30H,3-13H2
    ,1-2H3,(H,25,28)(H,26,29)
    (H,27,31)(H,32,33,34)/t15
    -,16+,17-,18-,19-,20-,23+
    /m0/s1;
    PGYROSRJIVXTOE-ZDCSSWJMSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@H](O)S(=O)(=O)O)NC(=O)OCC2C[C@@H]3C
    CC[C@@H](C3)C2; CC(C)C[C@H](NC(=O)OC[C@H
    ]1C[C@H]2CCC[C@H](C2)C1)C(=O)N[C@@H](C[C
    @@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)
    CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(
    =O)OCC2CC3CCCC(C3)C2; CC(C)C[CH](NC(=O)O
    C[CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[C
    H]3CCNC3=O)[CH](O)[S](O)(=O)=O    		 (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42656
    Y4E    		 3 C10 H12 N2 S2 InChI=1S/C10H12N2S2/c13-5
    -10-12-8-4-2-1-3-7(8)11-9
    (12)6-14-10/h1-4,9-11,13H
    ,5-6H2/t9-,10-/m1/s1;
    PBXWHODMWKJRIF-NXEZZACHSA-N    		 c1ccc2c(c1)NC3N2C(SC3)CS; c1ccc2c(c1)N[C
    @@H]3N2[C@H](SC3)CS; SC[CH]1SC[CH]2Nc3cc
    ccc3N12; SC[C@H]1SC[C@@H]2Nc3ccccc3N12    		 [(1~{R},3~{a}~{R})-1,3,3~{a},4-tetrahydro-[1,3]thiazolo[3,4-a]benzimidazol-1-yl]methanethiol
    42657
    Y4F    		 24 C20 H24 N10 O12 P2 InChI=1S/C20H24N10O12P2/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-12(32)13-8(40-1
    9)2-38-44(35,36)42-14-11(
    31)7(1-37-43(33,34)41-13)
    39-20(14)30-6-28-10-16(22
    )24-4-26-18(10)30/h3-8,11
    -14,19-20,31-32H,1-2H2,(H
    ,33,34)(H,35,36)(H2,21,23
    ,25)(H2,22,24,26)/t7-,8-,
    11-,12-,13-,14-,19-,20-/m
    1/s1;
    UZFVIESUDFOPOB-XPWFQUROSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O
    [CH]5[CH](O)[CH](CO[P](O)(=O)O[CH]4[CH]3
    O)O[CH]5n6cnc7c(N)ncnc67; c1nc(c2c(n1)n(
    cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4
    )O)OC5n6cnc7c6ncnc7N)O)O)O)N; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(
    =O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O
    [C@H]5n6cnc7c6ncnc7N)O)O)O)N; Nc1ncnc2c1
    ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2
    C1O)C3O)n1cnc2c(N)ncnc21; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]5[C@
    H](O)[C@@H](CO[P](O)(=O)O[C@H]4[C@H]3O)O
    [C@H]5n6cnc7c(N)ncnc67    		 Cyclic (adenosine-(2'-5')-monophosphate-adenosine-(3'-5')-monophosphate
    42658
    Y4H    		 2 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -3-5(15)7(17)9(11(19)23-3
    )25-27(21,22)26-10-8(18)6
    (16)4(2-14)24-12(10)20/h3
    -20H,1-2H2,(H,21,22)/t3-,
    4-,5-,6-,7+,8+,9-,10-,11-
    ,12+/m1/s1;
    DCDHSOINTWUWCZ-BTLHAWITSA-N    		 OC[C@H]1O[C@H](O)[C@H](O[P](O)(=O)O[C@H]
    2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@
    @H](O)[C@@H]1O; OC[CH]1O[CH](O)[CH](O[P]
    (O)(=O)O[CH]2[CH](O)O[CH](CO)[CH](O)[CH]
    2O)[CH](O)[CH]1O; C(C1C(C(C(C(O1)O)OP(=O
    )(O)OC2C(C(C(OC2O)CO)O)O)O)O)O; C([C@@H]
    1[C@H]([C@@H]([C@H]([C@@H](O1)O)OP(=O)(O
    )O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO
    )O)O)O)O)O    		 Agrocinopine D-like (C2-C2 linked;
    with an alpha and beta-D-glucopyranose);
    Agrocinopine D-like;
    [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate;
    D-glucose-2-phosphate-2-glucose
    42659
    Y4I    		 1 C19 H26 N5 O10 P S InChI=1S/C19H26N5O10PS/c1
    -10-5-24(19(30)21-17(10)2
    8)15-4-12(26)13(34-15)9-3
    2-35(31,36)22-6-11(8-25)3
    3-16(7-22)23-3-2-14(27)20
    -18(23)29/h2-3,5,11-13,15
    -16,25-26H,4,6-9H2,1H3,(H
    ,31,36)(H,20,27,29)(H,21,
    28,30)/t11-,12-,13+,15+,1
    6+,35-/m0/s1;
    JMOYBKKBBMXKAB-OTRGKRLXSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(N3CC
    (OC(C3)N4C=CC(=O)NC4=O)CO)O)O; CC1=CN([C
    H]2C[CH](O)[CH](CO[P](O)(=S)N3C[CH](CO)O
    [CH](C3)N4C=CC(=O)NC4=O)O2)C(=O)NC1=O; C
    C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)
    CO[P@](=S)(N3C[C@H](O[C@H](C3)N4C=CC(=O)
    NC4=O)CO)O)O; CC1=CN([C@H]2C[C@H](O)[C@@
    H](CO[P@](O)(=S)N3C[C@@H](CO)O[C@H](C3)N
    4C=CC(=O)NC4=O)O2)C(=O)NC1=O    		 1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
    42660
    Y4J    		 2 C24 H39 N3 O8 S InChI=1S/C24H39N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h3-4,14-20,23,30H,5-
    13H2,1-2H3,(H,25,28)(H,26
    ,29)(H,27,31)(H,32,33,34)
    /t15-,16+,17-,18-,19-,20-
    ,23+/m0/s1;
    ZIWRGXZFSGDQST-ZDCSSWJMSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C
    1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S]
    (O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C
    @@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC
    [C@@H]2C[C@@H]3CC=C[C@@H](C3)C2; CC(C)C[
    C@H](NC(=O)OC[C@@H]1C[C@@H]2CC=C[C@H](C1
    )C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O
    )[S](O)(=O)=O; N(C(=O)C(CC(C)C)NC(OCC1CC
    2CC(C1)CC=C2)=O)C(CC3C(NCC3)=O)C(O)S(=O)
    (O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O)NC(=O)OCC2CC3CC=CC(C3)C2    		 (1R,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42661
    Y4K    		 12 C15 H18 N4 O4 S InChI=1S/C15H18N4O4S/c1-1
    1(12-5-3-2-4-6-12)10-17-1
    8-14-8-7-13(24(16,22)23)9
    -15(14)19(20)21/h2-9,11,1
    7-18H,10H2,1H3,(H2,16,22,
    23)/t11-/m1/s1;
    NSSXWTMELVHXJK-LLVKDONJSA-N    		 CC(CNNc1ccc(cc1N(=O)=O)S(=O)(=O)N)c2cccc
    c2; C[C@H](CNNc1ccc(cc1N(=O)=O)S(=O)(=O)
    N)c2ccccc2; C[CH](CNNc1ccc(cc1[N](=O)=O)
    [S](N)(=O)=O)c2ccccc2; C[C@H](CNNc1ccc(c
    c1[N](=O)=O)[S](N)(=O)=O)c2ccccc2; O=S(N
    )(=O)c1cc(c(NNCC(C)c2ccccc2)cc1)N(=O)=O    		 3-nitro-4-{2-[(2S)-2-phenylpropyl]hydrazinyl}benzene-1-sulfonamide
    42662
    Y4L
    ZINC000005718118    		 1 C8 H11 Cl N2 O2 S InChI=1S/C8H11ClN2O2S/c1-
    11(2)14(12,13)10-8-5-3-7(
    9)4-6-8/h3-6,10H,1-2H3;
    KDRCAWRLJXSNGE-UHFFFAOYSA-N    		 CN(C)S(=O)(=O)Nc1ccc(cc1)Cl; Clc1ccc(NS(
    =O)(=O)N(C)C)cc1; CN(C)[S](=O)(=O)Nc1ccc
    (Cl)cc1    		 ((4-Chlorophenyl)sulfamoyl))dimethylamine
    42663
    Y4O    		 1 C29 H31 N7 O2 InChI=1S/C29H31N7O2/c1-20
    -17-24(11-12-25(20)34-29-
    31-15-13-26(35-29)22-8-5-
    14-30-19-22)33-28(38)21-7
    -4-9-23(18-21)32-27(37)10
    -6-16-36(2)3/h4-5,7-9,11-
    15,17-19H,6,10,16H2,1-3H3
    ,(H,32,37)(H,33,38)(H,31,
    34,35);
    JCQSXSKNIVAALC-UHFFFAOYSA-N    		 CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3n
    ccc(n3)c4cccnc4)c(C)c2; Cc1cc(ccc1Nc2ncc
    c(n2)c3cccnc3)NC(=O)c4cccc(c4)NC(=O)CCCN
    (C)C    		 3-[4-(dimethylamino)butanoylamino]-~{N}-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
    42664
    Y4P    		 2 C22 H37 N3 O8 S InChI=1S/C22H37N3O8S/c1-1
    2(2)7-17(25-22(29)33-11-1
    6-9-13-3-4-14(16)8-13)20(
    27)24-18(21(28)34(30,31)3
    2)10-15-5-6-23-19(15)26/h
    12-18,21,28H,3-11H2,1-2H3
    ,(H,23,26)(H,24,27)(H,25,
    29)(H,30,31,32)/t13-,14+,
    15-,16+,17-,18-,21+/m0/s1;
    CDEICDIJDMTLMS-NFFJHMNLSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC2CC3CCC2C3; CC(C)C[C@@H](C(=O
    )N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)
    NC(=O)OC[C@H]2C[C@H]3CC[C@@H]2C3; CC(C)C
    [CH](NC(=O)OC[CH]1C[CH]2CC[CH]1C2)C(=O)N
    [CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O;
    CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CC[C@@H
    ]1C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](
    O)[S](O)(=O)=O    		 (1R,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42665
    Y4Q    		 4 C14 H15 N5 O3 InChI=1S/C14H15N5O3/c1-10
    -9-13(20)17-14(16-10)18-1
    5-8-4-6-11-5-2-3-7-12(11)
    19(21)22/h2-5,7-8,15H,6,9
    H2,1H3,(H,17,18,20)/b8-4+;
    RQPQHPRGYAGHMJ-XBXARRHUSA-N    		 CC1=NC(NN\C=C\Cc2ccccc2N(=O)=O)=NC(=O)C1
    ; CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2[N](=O)
    =O; CC1=NC(=NC(=O)C1)NN/C=C/Cc2ccccc2N(=
    O)=O; CC1=NC(=NC(=O)C1)NNC=CCc2ccccc2N(=
    O)=O; CC1=NC(=NC(=O)C1)NN\C=C\Cc2ccccc2[
    N](=O)=O    		 6-methyl-2-{2-[(1E)-3-(2-nitrophenyl)prop-1-en-1-yl]hydrazinyl}pyrimidin-4(5H)-one
    42666
    Y4T
    CHEMBL16901
    ZINC000000001536    		 1 C18 H18 O2 InChI=1S/C18H18O2/c1-3-5-
    13-7-9-18(20)16(11-13)14-
    8-10-17(19)15(12-14)6-4-2
    /h3-4,7-12,19-20H,1-2,5-6
    H2;
    FVYXIJYOAGAUQK-UHFFFAOYSA-N    		 Oc1ccc(cc1CC=C)c2cc(CC=C)ccc2O; Oc1ccc(c
    c1CC=C)c1cc(CC=C)ccc1O; C=CCc1ccc(c(c1)c
    2ccc(c(c2)CC=C)O)O    		 (1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol;
    Honokiol
    42667
    Y4U
    CHEMBL1442910
    ZINC000000092461    		 4 C12 H11 N O3 S InChI=1S/C12H11NO3S/c1-10
    (14)11-7-8-13(9-11)17(15,
    16)12-5-3-2-4-6-12/h2-9H,
    1H3;
    HTMLKRFQINMFRA-UHFFFAOYSA-N    		 O=C(C)c1ccn(c1)S(=O)(=O)c1ccccc1; CC(=O)
    c1ccn(c1)S(=O)(=O)c2ccccc2; CC(=O)c1ccn(
    c1)[S](=O)(=O)c2ccccc2    		 1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one
    42668
    Y4V    		 2 C25 H41 N3 O8 S InChI=1S/C25H41N3O8S/c1-1
    4(2)5-19(22(30)27-20(23(3
    1)37(33,34)35)9-18-3-4-26
    -21(18)29)28-24(32)36-13-
    25-10-15-6-16(11-25)8-17(
    7-15)12-25/h14-20,23,31H,
    3-13H2,1-2H3,(H,26,29)(H,
    27,30)(H,28,32)(H,33,34,3
    5)/t15-,16+,17-,18-,19-,2
    0-,23+,25-/m0/s1;
    AFONNBAHWVWJGI-CLEZYGTASA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC23CC4CC(C2)CC(C4)C3; CC(C)C[C
    @H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[
    C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](O)(=O)
    =O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC
    NC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCC23CC4C
    C(C2)CC(C4)C3; C(NC(C(NC(CC1C(=O)NCC1)CO
    )=O)CC(C)C)(=O)OCC24CC3CC(CC(C2)C3)C4; C
    C(C)C[CH](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C
    (=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O
    )=O    		 (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42669
    Y4Y    		 8 C9 H8 N4 O4 InChI=1S/C9H8N4O4/c10-3-4
    -1-5-6(2-7(4)13(16)17)12-
    9(15)8(14)11-5/h1-2H,3,10
    H2,(H,11,14)(H,12,15);
    DWQWOEGFPYFGFJ-UHFFFAOYSA-N    		 c1c(c(cc2c1NC(=O)C(=O)N2)N(=O)=O)CN; NCc
    1cc2NC(=O)C(=O)Nc2cc1[N](=O)=O; O=N(=O)c
    1cc2NC(=O)C(=O)Nc2cc1CN    		 6-(aminomethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
    42670
    Y50
    CHEMBL3338195
    ZINC000205663719    		 4 C22 H23 N O4 InChI=1S/C22H23NO4/c1-22(
    2)12-11-16-19(25-3)10-7-1
    5(21(16)27-22)18(24)8-5-1
    4-6-9-20(26-4)17(23)13-14
    /h5-13H,23H2,1-4H3/b8-5+;
    IUIOXMRMRADSKI-VMPITWQZSA-N    		 COc1ccc(/C=C/C(=O)c2ccc(OC)c3C=CC(C)(C)O
    c23)cc1N; CC1(C=Cc2c(ccc(c2O1)C(=O)C=Cc3
    ccc(c(c3)N)OC)OC)C; COc1ccc(C=CC(=O)c2cc
    c(OC)c3C=CC(C)(C)Oc23)cc1N; CC1(C=Cc2c(c
    cc(c2O1)C(=O)/C=C/c3ccc(c(c3)N)OC)OC)C    		 E-3-(3-azanyl-4-methoxy-phenyl)-1-(5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one
    42671
    Y51    		 2 C22 H35 N3 O8 S InChI=1S/C22H35N3O8S/c1-1
    2(2)7-17(25-22(29)33-11-1
    6-9-13-3-4-14(16)8-13)20(
    27)24-18(21(28)34(30,31)3
    2)10-15-5-6-23-19(15)26/h
    3-4,12-18,21,28H,5-11H2,1
    -2H3,(H,23,26)(H,24,27)(H
    ,25,29)(H,30,31,32)/t13-,
    14+,15-,16+,17-,18-,21+/m
    0/s1;
    WZJYVJHLXCYWFV-NFFJHMNLSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@@H]3C
    [C@H]2C=C3; CC(C)C[CH](NC(=O)OC[CH]1C[CH
    ]2C[CH]1C=C2)C(=O)N[CH](C[CH]3CCNC3=O)[C
    H](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[
    C@H]1C[C@@H]2C[C@H]1C=C2)C(=O)N[C@@H](C[
    C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC
    (=O)OCC2CC3CC2C=C3    		 (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42672
    Y52
    ZINC000116142445    		 2 C20 H19 N O4 S2 InChI=1S/C20H19NO4S2/c1-2
    3-11-16(19(22)25-3)15-7-5
    -4-6-13(15)12-26-20-21-17
    -10-14(24-2)8-9-18(17)27-
    20/h4-11H,12H2,1-3H3/b16-
    11+;
    OMGAIUZPUSZZME-LFIBNONCSA-N    		 COC=C(c1ccccc1CSc2nc3cc(ccc3s2)OC)C(=O)O
    C; CO/C=C(\c1ccccc1CSc2nc3cc(ccc3s2)OC)/
    C(=O)OC; COC=C(C(=O)OC)c1ccccc1CSc2sc3cc
    c(OC)cc3n2; O=C(OC)\C(=C\OC)c1ccccc1CSc2
    nc3cc(OC)ccc3s2; CO/C=C(/C(=O)OC)c1ccccc
    1CSc2sc3ccc(OC)cc3n2    		 methyl (2E)-3-methoxy-2-(2-{[(5-methoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}phenyl)prop-2-enoate
    42673
    Y53    		 0 C22 H27 N5 O2 InChI=1S/C22H27N5O2/c1-21
    (2)10-16(11-22(3,4)27-21)
    29-20-8-7-18(25-26-20)17-
    6-5-14(9-19(17)28)15-12-2
    3-24-13-15/h5-9,12-13,16,
    27-28H,10-11H2,1-4H3,(H,2
    3,24);
    STWTUEAWRAIWJG-UHFFFAOYSA-N    		 CC1(CC(CC(N1)(C)C)Oc2ccc(nn2)c3ccc(cc3O)
    c4c[nH]nc4)C; CC1(C)CC(CC(C)(C)N1)Oc2ccc
    (nn2)c3ccc(cc3O)c4c[nH]nc4    		 5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
    42674
    Y54
    CHEMBL5085054    		 2 C29 H36 N4 O2 S InChI=1S/C29H36N4O2S/c1-1
    8-6-7-23(33-24-15-30-16-2
    4)14-27(18)29(35)32-19(2)
    20-4-3-5-21(12-20)28-11-1
    0-26(36-28)17-31-22-8-9-2
    5(34)13-22/h3-7,10-12,14,
    19,22,24-25,30-31,33-34H,
    8-9,13,15-17H2,1-2H3,(H,3
    2,35)/t19-,22-,25+/m1/s1;
    IGVYCVBUHQMNRZ-QNIAMRLHSA-N    		 Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(
    s3)CN[C@@H]4CC[C@@H](C4)O)NC5CNC5; Cc1cc
    c(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CNC4CC
    C(C4)O)NC5CNC5; C[CH](NC(=O)c1cc(NC2CNC2
    )ccc1C)c3cccc(c3)c4sc(CN[CH]5CC[CH](O)C5
    )cc4; C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c
    3cccc(c3)c4sc(CN[C@@H]5CC[C@H](O)C5)cc4;
    CC(NC(c1cc(ccc1C)NC2CNC2)=O)c3cc(ccc3)c
    4sc(cc4)CNC5CCC(O)C5    		 5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
    42675
    Y55
    CHEMBL1928097
    ZINC000073198131    		 2 C13 H9 N O4 InChI=1S/C13H9NO4/c15-12-
    7-8-3-4-9(11-2-1-5-18-11)
    6-10(8)13(16)14(12)17/h1-
    6,17H,7H2;
    FMBJYDTZYGCAIN-UHFFFAOYSA-N    		 N1(O)C(=O)c3c(CC1=O)ccc(c2occc2)c3; c1cc
    (oc1)c2ccc3c(c2)C(=O)N(C(=O)C3)O; ON1C(=
    O)Cc2ccc(cc2C1=O)c3occc3    		 7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione
    42676
    Y56    		 1 C34 H36 N8 O2 InChI=1S/C34H36N8O2/c1-40
    (2)20-8-12-30(43)36-26-15
    -13-25(14-16-26)33(44)41-
    22-18-27(23-41)37-34-35-1
    9-17-28(38-34)31-29-11-6-
    7-21-42(29)39-32(31)24-9-
    4-3-5-10-24/h3-7,9-11,13-
    17,19,21,27H,8,12,18,20,2
    2-23H2,1-2H3,(H,36,43)(H,
    35,37,38)/t27-/m0/s1;
    HDSKLOGUAXMLMX-MHZLTWQESA-N    		 CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC(C2)Nc
    3nccc(n3)c4c5ccccn5nc4c6ccccc6; CN(C)CCC
    C(=O)Nc1ccc(cc1)C(=O)N2CC[C@@H](C2)Nc3nc
    cc(n3)c4c5ccccn5nc4c6ccccc6; CN(C)CCCC(=
    O)Nc1ccc(cc1)C(=O)N2CC[CH](C2)Nc3nccc(n3
    )c4c5ccccn5nc4c6ccccc6; CN(C)CCCC(=O)Nc1
    ccc(cc1)C(=O)N1CCC(C1)Nc1nccc(n1)c1c2ccc
    cn2nc1c1ccccc1    		 4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide
    42677
    Y57    		 0 C17 H28 N2 O2 InChI=1S/C17H28N2O2/c1-14
    (2)19(12-7-6-10-16(18)17(
    20)21)13-11-15-8-4-3-5-9-
    15/h3-5,8-9,14,16H,6-7,10
    -13,18H2,1-2H3,(H,20,21)/
    t16-/m0/s1;
    XGCVHMMQJAIVRH-INIZCTEOSA-N    		 CC(C)N(CCCC[C@H](N)C(O)=O)CCc1ccccc1; CC
    (C)N(CCCC[C@@H](C(=O)O)N)CCc1ccccc1; C(C
    )(C)N(CCCCC(N)C(=O)O)CCc1ccccc1; CC(C)N(
    CCCCC(C(=O)O)N)CCc1ccccc1; CC(C)N(CCCC[C
    H](N)C(O)=O)CCc1ccccc1    		 N~6~-(2-phenylethyl)-N~6~-propan-2-yl-L-lysine
    42678
    Y58    		 1 C20 H27 N3 O9 S2 InChI=1S/C20H27N3O9S2/c24
    -7-10-14(26)13(23-6-12(21
    -22-23)33-9-4-2-1-3-5-9)1
    6(28)19(31-10)34-20-18(30
    )17(29)15(27)11(8-25)32-2
    0/h1-6,10-11,13-20,24-30H
    ,7-8H2/t10-,11-,13+,14+,1
    5-,16-,17+,18-,19+,20+/m1
    /s1;
    ROQDROPGJRNKKP-VTOAZQAJSA-N    		 OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH](
    [CH]2O)n3cc(Sc4ccccc4)nn3)[CH](O)[CH](O)
    [CH]1O; c1ccc(cc1)Sc2cn(nn2)[C@H]3[C@H](
    [C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H
    ]([C@@H]([C@H](O4)CO)O)O)O)CO)O; c1ccc(c
    c1)Sc2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)
    CO)O)O)O)CO)O; OC[C@H]1O[C@@H](S[C@@H]2O
    [C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(Sc4
    ccccc4)nn3)[C@H](O)[C@@H](O)[C@@H]1O    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-phenylsulfanyl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-oxane-3,4,5-triol
    42679
    Y59    		 0 C22 H24 N7 O InChI=1S/C22H24N7O/c1-14-
    9-18(26-29-11-15(2)24-21(
    14)29)17-10-20(30)28-12-1
    6(3-4-19(28)25-17)27-8-7-
    23-22(13-27)5-6-22/h3-4,9
    -12,23H,5-8,13H2,1-2H3,(H
    ,25,30);
    WUBACWPUEMOWBL-UHFFFAOYSA-N    		 Cc1cc(nn2c1nc(c2)C)C3=CC(=O)[N]4=C(N3)C=
    CC(=C4)N5CCNC6(C5)CC6; Cc1cn2nc(cc(C)c2n
    1)C3=CC(=O)[n]4cc(ccc4N3)N5CCNC6(CC6)C5    		 7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{H}-pyrido[1,2-a]pyrimidin-4-one
    42680
    Y5B    		 1 C28 H21 F6 N O3 S InChI=1S/C28H21F6NO3S/c29
    -27(30,31)26(36,28(32,33)
    34)23-15-17-24(18-16-23)3
    5(39(37,38)25-9-5-2-6-10-
    25)19-20-11-13-22(14-12-2
    0)21-7-3-1-4-8-21/h1-18,3
    6H,19H2;
    QNAWYCWKQPMYME-UHFFFAOYSA-N    		 OC(c1ccc(cc1)N(Cc2ccc(cc2)c3ccccc3)[S](=
    O)(=O)c4ccccc4)(C(F)(F)F)C(F)(F)F; O=S(=
    O)(N(Cc1ccc(cc1)c1ccccc1)c1ccc(cc1)C(O)(
    C(F)(F)F)C(F)(F)F)c1ccccc1; c1ccc(cc1)c2
    ccc(cc2)CN(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)
    F)O)S(=O)(=O)c4ccccc4    		 N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
    42681
    Y5C    		 2 C17 H17 F N4 O3 InChI=1S/C17H17FN4O3/c18-
    12-9-10(4-5-11(12)16(24)2
    5)3-1-2-7-22-8-6-13-14(22
    )15(23)21-17(19)20-13/h4-
    6,8-9H,1-3,7H2,(H,24,25)(
    H3,19,20,21,23);
    MKEZEFIAXUENAX-UHFFFAOYSA-N    		 NC1=Nc2ccn(CCCCc3ccc(C(O)=O)c(F)c3)c2C(=
    O)N1; c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)
    N)F)C(=O)O; O=C(O)c1ccc(cc1F)CCCCn1ccc2N
    =C(N)NC(=O)c21    		 4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoic acid
    42682
    Y5D    		 1 C28 H32 F N9 O2 S InChI=1S/C28H32FN9O2S/c1-
    3-41(39,40)37-17-28(18-37
    ,9-10-30)38-16-20(15-32-3
    8)25-23-6-11-31-26(23)35-
    27(34-25)33-21-4-5-22(24(
    29)14-21)19-7-12-36(2)13-
    8-19/h4-6,11,14-16,19H,3,
    7-9,12-13,17-18H2,1-2H3,(
    H2,31,33,34,35);
    KODVAIZRONHLFN-UHFFFAOYSA-N    		 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc
    [nH]c4nc(n3)Nc5ccc(c(c5)F)C6CCN(CC6)C; C
    C[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(
    Nc4ccc(C5CCN(C)CC5)c(F)c4)nc6[nH]ccc36;
    c5c(c4c1c(ncc1)nc(Nc3ccc(C2CCN(C)CC2)c(c
    3)F)n4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N    		 {1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
    42683
    Y5E    		 1 C17 H23 N3 O InChI=1S/C17H23N3O/c1-19(
    2)12-13-20(17-6-4-5-11-18
    -17)14-15-7-9-16(21-3)10-
    8-15/h4-11H,12-14H2,1-3H3;
    YECBIJXISLIIDS-UHFFFAOYSA-N    		 COc1ccc(CN(CCN(C)C)c2ccccn2)cc1; CN(C)CC
    N(Cc1ccc(cc1)OC)c2ccccn2    		 mepyramine;
    ~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine
    42684
    Y5F    		 1 C13 H7 Cl N4 O3 InChI=1S/C13H7ClN4O3/c14-
    12-2-1-10(18(20)21)4-11(1
    2)13(19)17-9-3-8(5-15)6-1
    6-7-9/h1-4,6-7H,(H,17,19);
    QDJGFGPMRNZDNJ-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cncc(c
    2)C#N; O=C(Nc1cc(cnc1)C#N)c1cc(ccc1Cl)[N
    +]([O-])=O; c1cc(c(cc1[N+](=O)[O-])C(=O)
    Nc2cc(cnc2)C#N)Cl    		 2-chloro-N-(5-cyanopyridin-3-yl)-5-nitrobenzamide
    42685
    Y5G    		 1 C28 H33 N9 O2 S InChI=1S/C28H33N9O2S/c1-3
    -40(38,39)36-18-28(19-36,
    11-12-29)37-17-22(16-31-3
    7)25-24-8-13-30-26(24)34-
    27(33-25)32-23-6-4-20(5-7
    -23)21-9-14-35(2)15-10-21
    /h4-8,13,16-17,21H,3,9-11
    ,14-15,18-19H2,1-2H3,(H2,
    30,32,33,34);
    VEXRNZJDEGTDGD-UHFFFAOYSA-N    		 CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc
    [nH]c4nc(n3)Nc5ccc(cc5)C6CCN(CC6)C; CC[S
    ](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4
    ccc(cc4)C5CCN(C)CC5)nc6[nH]ccc36; c5c(c3
    c4c(nc(Nc2ccc(C1CCN(C)CC1)cc2)n3)ncc4)cn
    n5C6(CN(C6)S(CC)(=O)=O)CC#N    		 {1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
    42686
    Y5H
    CHEMBL4294106
    ZINC000082874039    		 1 C22 H28 Cl N4 O3 S InChI=1S/C22H28ClN4O3S/c1
    -27(2,3)11-5-10-26-21(28)
    17-14-6-4-9-25(14)19(18(1
    7)22(26)29)13-12-30-20(24
    -13)15-7-8-16(23)31-15/h7
    -8,12,14,17-19H,4-6,9-11H
    2,1-3H3/q+1/t14-,17-,18-,
    19-/m0/s1;
    JCNHSXPHCSYYCR-QZHFEQFPSA-N    		 C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@
    @]3[C@H]([C@H]2C1=O)c4coc(n4)c5ccc(s5)Cl
    ; C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O
    )c4coc(n4)c5ccc(s5)Cl; C[N+](C)(C)CCCN1C
    (=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c
    4coc(n4)c5sc(Cl)cc5; C[N+](C)(C)CCCN1C(=
    O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4coc(n4
    )c5sc(Cl)cc5    		 3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM
    42687
    Y5I    		 1 C21 H20 F2 N2 O4 S InChI=1S/C21H20F2N2O4S/c1
    -13-24-25-21(30-13)15-4-7
    -19(18(23)11-15)29-10-2-9
    -28-16-6-3-14(17(22)12-16
    )5-8-20(26)27/h3-4,6-7,11
    -12H,2,5,8-10H2,1H3,(H,26
    ,27);
    GKRRPRIZEADZRR-UHFFFAOYSA-N    		 Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F
    )CCC(=O)O; Cc1sc(nn1)c2ccc(OCCCOc3ccc(CC
    C(O)=O)c(F)c3)c(F)c2    		 3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid
    42688
    Y5J
    CHEMBL4876166    		 2 C15 H11 Cl N4 O3 InChI=1S/C15H11ClN4O3/c1-
    22-8-2-3-11-10(6-8)17-12(
    21)7-20(11)14-13-9(4-5-23
    -13)18-15(16)19-14/h2-6H,
    7H2,1H3,(H,17,21);
    CIWSQRPJOUYPNZ-UHFFFAOYSA-N    		 COc1ccc2c(c1)NC(=O)CN2c3c4c(cco4)nc(n3)C
    l; c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)O
    C)occ4; COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc
    4ccoc34    		 4-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    42689
    Y5L
    CHEMBL4879163    		 2 C16 H15 Cl N4 O2 InChI=1S/C16H15ClN4O2/c1-
    23-9-5-6-13-12(7-9)18-14(
    22)8-21(13)15-10-3-2-4-11
    (10)19-16(17)20-15/h5-7H,
    2-4,8H2,1H3,(H,18,22);
    JFFNCFQJSOVJEN-UHFFFAOYSA-N    		 COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4CCCc34;
    COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)Cl)CC
    C4; c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)
    OC)CCC4    		 4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    42690
    Y5M
    CHEMBL4855608    		 2 C17 H18 N4 O2 InChI=1S/C17H18N4O2/c1-10
    -18-13-5-3-4-12(13)17(19-
    10)21-9-16(22)20-14-8-11(
    23-2)6-7-15(14)21/h6-8H,3
    -5,9H2,1-2H3,(H,20,22);
    UEPKZTFWZFQXML-UHFFFAOYSA-N    		 Cc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2
    ; Cc1nc4c(c(n1)N3c2ccc(cc2NC(C3)=O)OC)CC
    C4; COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4CCCc
    34    		 7-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydroquinoxalin-2(1H)-one
    42691
    Y5N    		 16 C19 H16 Cl2 N2 InChI=1S/C19H16Cl2N2/c20-
    16-7-4-8-17(12-16)23-18(1
    1-14-5-2-1-3-6-14)15-9-10
    -19(21)22-13-15/h1-10,12-
    13,18,23H,11H2/t18-/m0/s1;
    FPQMXEJXTNDYME-SFHVURJKSA-N    		 c1ccc(cc1)CC(c2ccc(nc2)Cl)Nc3cccc(c3)Cl;
    Clc1cccc(N[CH](Cc2ccccc2)c3ccc(Cl)nc3)c
    1; Clc1cccc(N[C@@H](Cc2ccccc2)c3ccc(Cl)n
    c3)c1; c1ccc(cc1)C[C@@H](c2ccc(nc2)Cl)Nc
    3cccc(c3)Cl    		 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline
    42692
    Y5O    		 1 C13 H7 Cl N4 O3 InChI=1S/C13H7ClN4O3/c14-
    12-4-3-10(18(20)21)5-11(1
    2)13(19)17-9-2-1-8(6-15)1
    6-7-9/h1-5,7H,(H,17,19);
    GGFOYRUYCGALNH-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2ccc(nc
    2)C#N; N#Cc1ccc(NC(=O)c2cc(ccc2Cl)[N+]([
    O-])=O)cn1; c1cc(c(cc1[N+](=O)[O-])C(=O)
    Nc2ccc(nc2)C#N)Cl    		 2-chloro-N-(6-cyanopyridin-3-yl)-5-nitrobenzamide
    42693
    Y5P
    ZINC000263621338    		 0 C9 H15 N2 O7 P InChI=1S/C9H15N2O7P/c12-7
    -6(4-17-19(14,15)16)18-9(
    8(7)13)11-3-1-2-10-5-11/h
    1,3,5-9,12-13H,2,4H2,(H2,
    14,15,16)/t6-,7-,8-,9-/m1
    /s1;
    ZGXCQKJYIKURPN-FNCVBFRFSA-N    		 C1C=CN(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O;
    C1C=CN(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2
    )COP(=O)(O)O)O)O; O[CH]1[CH](O)[CH](O[CH
    ]1CO[P](O)(O)=O)N2C=CCN=C2; O=P(O)(O)OCC
    2OC(N1C=NCC=C1)C(O)C2O; O[C@H]1[C@@H](O)
    [C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CCN=C2    		 1-(5-O-phosphono-beta-D-ribofuranosyl)-1,4-dihydropyrimidine;
    PYRIMIDINE RIBOSIDE-5'-MONOPHOSPHATE
    42694
    Y5Q    		 1 C48 H61 Cl2 N9 O9 S2 InChI=1S/C48H61Cl2N9O9S2/
    c1-7-32-24-57(46(63)40-10
    -8-9-39(32)59(40)70(65,66
    )37-20-34(49)19-35(50)21-
    37)30(3)38-26-56(55-54-38
    )15-16-67-17-18-68-27-42(
    61)53-44(48(4,5)6)47(64)5
    8-25-36(60)22-41(58)45(62
    )51-23-31-11-13-33(14-12-
    31)43-29(2)52-28-69-43/h7
    ,11-14,19-21,26,28,30,32,
    36,39-41,44,60H,1,8-10,15
    -18,22-25,27H2,2-6H3,(H,5
    1,62)(H,53,61)/t30-,32-,3
    6+,39+,40-,41-,44+/m0/s1;
    MFMLZZDFONRVIU-SNTVEAOZSA-N    		 C[CH](N1C[CH](C=C)[CH]2CCC[CH](N2[S](=O)
    (=O)c3cc(Cl)cc(Cl)c3)C1=O)c4cn(CCOCCOCC(
    =O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6c
    cc(cc6)c7scnc7C)C(C)(C)C)nn4; Cc1c(scn1)
    c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[
    C@H](C(C)(C)C)NC(=O)COCCOCCn4cc(nn4)[C@H
    ](C)N5C[C@@H]([C@H]6CCC[C@@H](C5=O)N6S(=
    O)(=O)c7cc(cc(c7)Cl)Cl)C=C)O; C[C@H](N1C
    [C@H](C=C)[C@H]2CCC[C@H](N2[S](=O)(=O)c3
    cc(Cl)cc(Cl)c3)C1=O)c4cn(CCOCCOCC(=O)N[C
    @H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(
    cc6)c7scnc7C)C(C)(C)C)nn4; Cc1c(scn1)c2c
    cc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC
    (=O)COCCOCCn4cc(nn4)C(C)N5CC(C6CCCC(C5=O
    )N6S(=O)(=O)c7cc(cc(c7)Cl)Cl)C=C)O    		 (2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[4-[(1~{S})-1-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]ethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    42695
    Y5R    		 1 C19 H19 Cl N2 InChI=1S/C19H19ClN2/c20-1
    6-5-6-17-15(12-16)4-3-14-
    2-1-9-22-19(14)18(17)13-7
    -10-21-11-8-13/h1-2,5-6,9
    ,12,21H,3-4,7-8,10-11H2;
    JAUOIFJMECXRGI-UHFFFAOYSA-N    		 c1cc2c(nc1)C(=C3CCNCC3)c4ccc(cc4CC2)Cl;
    Clc1ccc2c(CCc3cccnc3C2=C4CCNCC4)c1    		 desloratadine;
    13-chloranyl-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
    42696
    Y5S    		 2 C24 H41 N3 O8 S InChI=1S/C24H41N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h14-20,23,30H,3-13H2
    ,1-2H3,(H,25,28)(H,26,29)
    (H,27,31)(H,32,33,34)/t15
    -,16+,17-,18-,19-,20-,23-
    /m0/s1;
    PGYROSRJIVXTOE-LZHMTVEHSA-N    		 CC(CC(C(=O)NC(C(O)S(=O)(=O)O)CC1CCNC1=O)
    NC(OCC3CC2CCCC(C2)C3)=O)C; CC(C)C[C@H](N
    C(=O)OC[C@H]1C[C@H]2CCC[C@H](C2)C1)C(=O)
    N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(
    =O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(
    =O)(=O)O)NC(=O)OCC2CC3CCCC(C3)C2; CC(C)C
    [CH](NC(=O)OC[CH]1C[CH]2CCC[CH](C2)C1)C(
    =O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)
    =O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CC
    NC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC2C[C@
    @H]3CCC[C@@H](C3)C2    		 (1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42697
    Y5T    		 1 C13 H10 Cl N3 O3 InChI=1S/C13H10ClN3O3/c1-
    8-6-9(4-5-15-8)16-13(18)1
    1-7-10(17(19)20)2-3-12(11
    )14/h2-7H,1H3,(H,15,16,18
    );
    SQONBECQQLGCLE-UHFFFAOYSA-N    		 Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn
    1; Cc1cc(ccn1)NC(=O)c2cc(ccc2Cl)[N+](=O)
    [O-]    		 2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide
    42698
    Y5U    		 0 C20 H16 N8 Se InChI=1S/C20H16N8Se/c21-1
    7(22)9-1-3-11-13(7-9)27-1
    9(25-11)15-5-6-16(29-15)2
    0-26-12-4-2-10(18(23)24)8
    -14(12)28-20/h1-8H,(H3,21
    ,22)(H3,23,24)(H,25,27)(H
    ,26,28);
    NXECULIQZLOKFU-UHFFFAOYSA-N    		 N=C(N)c1ccc2nc([NH]c2c1)c1ccc([se]1)c1[N
    H]c2cc(ccc2n1)C(=N)N; c1cc2c(cc1C(=N)N)[
    nH]c(n2)c3ccc([se]3)c4[nH]c5cc(ccc5n4)C(
    =N)N; [H]/N=C(\N)/c1cc2[nH]c(nc2cc1)c3[s
    e]c(cc3)c4nc5c([nH]4)cc(cc5)/C(=N\[H])/N
    ; NC(=N)c1ccc2nc([nH]c2c1)c3[se]c(cc3)c4
    [nH]c5cc(ccc5n4)C(N)=N    		 (2M,2'M)-2,2'-(selenophene-2,5-diyl)di(1H-benzimidazole-6-carboximidamide)
    42699
    Y5V    		 2 C21 H21 N3 O5 InChI=1S/C21H21N3O5/c1-12
    -5-3-4-6-14(12)19-23-17(1
    8(26)21(28)24-19)20(27)22
    -10-9-13-7-8-15(25)16(11-
    13)29-2/h3-8,11,25-26H,9-
    10H2,1-2H3,(H,22,27)(H,23
    ,24,28);
    KEGVYPYJMJWBAI-UHFFFAOYSA-N    		 Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3cc
    c(c(c3)OC)O; COc1cc(CCNC(=O)C2=C(O)C(=O)
    NC(=N2)c3ccccc3C)ccc1O; c1ccc(c(c1)C2=NC
    (=C(C(N2)=O)O)C(NCCc3cc(c(cc3)O)OC)=O)C    		 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
    42700
    Y5X    		 1 C12 H7 Cl F N3 O3 InChI=1S/C12H7ClFN3O3/c13
    -11-2-1-9(17(19)20)4-10(1
    1)12(18)16-8-3-7(14)5-15-
    6-8/h1-6H,(H,16,18);
    YYVSYARVIWSRBD-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2cc(cnc2)F
    )Cl; O=C(Nc1cc(F)cnc1)c1cc(ccc1Cl)[N+]([
    O-])=O; [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)N
    c2cncc(F)c2    		 2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide
    42701
    Y5Y
    CHEMBL4853960    		 1 C20 H24 N8 O InChI=1S/C20H24N8O/c1-3-2
    8-18(14-8-21-12(2)22-9-14
    )26-16-17(23-11-24-19(16)
    28)25-15-6-7-27(10-15)20(
    29)13-4-5-13/h8-9,11,13,1
    5H,3-7,10H2,1-2H3,(H,23,2
    4,25)/t15-/m0/s1;
    DADGJAZOHPBTCZ-HNNXBMFYSA-N    		 CCn1c2c(c(ncn2)N[C@H]3CCN(C3)C(=O)C4CC4)
    nc1c5cnc(nc5)C; CCn1c2c(c(ncn2)NC3CCN(C3
    )C(=O)C4CC4)nc1c5cnc(nc5)C; CCn1c2ncnc(N
    [CH]3CCN(C3)C(=O)C4CC4)c2nc1c5cnc(C)nc5;
    CCn1c2ncnc(N[C@H]3CCN(C3)C(=O)C4CC4)c2n
    c1c5cnc(C)nc5; CCn4c(nc1c4ncnc1NC3CCN(C(
    C2CC2)=O)C3)c5cnc(nc5)C    		 cyclopropyl[(3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}pyrrolidin-1-yl]methanone
    42702
    Y5Z    		 2 C27 H31 F N6 O9 InChI=1S/C27H31FN6O9/c28-
    16-13-14(3-1-2-11-34-12-1
    0-17-22(34)24(39)33-27(29
    )32-17)4-5-15(16)23(38)31
    -19(26(42)43)6-8-20(35)30
    -18(25(40)41)7-9-21(36)37
    /h4-5,10,12-13,18-19H,1-3
    ,6-9,11H2,(H,30,35)(H,31,
    38)(H,36,37)(H,40,41)(H,4
    2,43)(H3,29,32,33,39)/t18
    -,19-/m0/s1;
    HMMICCIWWRSKPK-OALUTQOASA-N    		 NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[CH](C
    CC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)c2C(=
    O)N1; O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)c
    1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21)C(=O
    )O; c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)
    F)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O
    )O; c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)
    F)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C
    (=O)O)C(=O)O; NC1=Nc2ccn(CCCCc3ccc(c(F)c
    3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C
    (O)=O)C(O)=O)c2C(=O)N1    		 N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-gamma-glutamyl-L-glutamic acid
    42703
    Y60    		 1 C13 H18 Cl N O InChI=1S/C13H18ClNO/c1-9(
    15-13(2,3)4)12(16)10-6-5-
    7-11(14)8-10/h5-9,15H,1-4
    H3/t9-/m1/s1;
    SNPPWIUOZRMYNY-SECBINFHSA-N    		 C[CH](NC(C)(C)C)C(=O)c1cccc(Cl)c1; C[C@@
    H](NC(C)(C)C)C(=O)c1cccc(Cl)c1; CC(C(=O)
    c1cccc(c1)Cl)NC(C)(C)C; C[C@H](C(=O)c1cc
    cc(c1)Cl)NC(C)(C)C    		 (2~{R})-2-(~{tert}-butylamino)-1-(3-chlorophenyl)propan-1-one
    42704
    Y61
    CHEMBL5085659    		 2 C26 H30 N4 O2 S InChI=1S/C26H30N4O2S/c1-1
    6-7-8-21(30-22-13-27-14-2
    2)12-24(16)26(32)29-17(2)
    19-5-4-6-20(11-19)25-10-9
    -23(33-25)15-28-18(3)31/h
    4-12,17,22,27,30H,13-15H2
    ,1-3H3,(H,28,31)(H,29,32)
    /t17-/m1/s1;
    XOTUFJPCITWJHW-QGZVFWFLSA-N    		 Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)C
    NC(=O)C)NC4CNC4; C[CH](NC(=O)c1cc(NC2CNC
    2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4; Cc1
    ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)
    CNC(=O)C)NC4CNC4; C[C@@H](NC(=O)c1cc(NC2
    CNC2)ccc1C)c3cccc(c3)c4sc(CNC(C)=O)cc4;
    N(C(c1cc(ccc1C)NC2CNC2)=O)C(c3cc(ccc3)c4
    sc(cc4)CNC(C)=O)C    		 N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
    42705
    Y62    		 1 C13 H7 Cl N4 O3 InChI=1S/C13H7ClN4O3/c14-
    11-3-2-9(18(20)21)5-10(11
    )13(19)17-12-4-1-8(6-15)7
    -16-12/h1-5,7H,(H,16,17,1
    9);
    WLQNMMZWQLFUOW-UHFFFAOYSA-N    		 O=C(Nc1ccc(cn1)C#N)c1cc(ccc1Cl)[N+]([O-]
    )=O; c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccc(
    cn2)C#N)Cl; [O-][N+](=O)c1ccc(Cl)c(c1)C(
    =O)Nc2ccc(cn2)C#N    		 2-chloro-N-(5-cyanopyridin-2-yl)-5-nitrobenzamide
    42706
    Y63    		 2 C37 H37 F N6 O4 InChI=1S/C37H37FN6O4/c1-2
    -23-7-3-8-24-9-4-10-27(31
    (23)24)33-32(38)34-28(19-
    39-33)35(41-36(40-34)48-2
    2-37-15-5-17-43(37)18-6-1
    6-37)42-20-25-11-12-26(21
    -42)44(25)29(45)13-14-30(
    46)47/h1,3-4,7-10,19,25-2
    6H,5-6,11-18,20-22H2,(H,4
    6,47)/t25-,26+;
    GUVKCXDNOZPYFC-WMPKNSHKSA-N    		 OC(=O)CCC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC
    C45CCCN4CCC5)nc6c(F)c(ncc36)c7cccc8cccc(
    C#C)c78; C#Cc1cccc2c1c(ccc2)c3c(c4c(cn3)
    c(nc(n4)OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H]
    (C7)N8C(=O)CCC(=O)O)F; OC(=O)CCC(=O)N1[C
    @@H]2CC[C@H]1CN(C2)c3nc(OCC45CCCN4CCC5)n
    c6c(F)c(ncc36)c7cccc8cccc(C#C)c78; C#Cc1
    cccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56C
    CCN5CCC6)N7CC8CCC(C7)N8C(=O)CCC(=O)O)F;
    O=C(O)CCC(=O)N1C2CCC1CN(C2)c1nc(nc2c(F)c
    (ncc21)c1cccc2cccc(C#C)c21)OCC12CCCN2CCC
    1    		 4-{(1R,5S)-3-[(7P)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl}-4-oxobutanoic acid
    42707
    Y64    		 2 C24 H39 N3 O8 S InChI=1S/C24H39N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h3-4,14-20,23,30H,5-
    13H2,1-2H3,(H,25,28)(H,26
    ,29)(H,27,31)(H,32,33,34)
    /t15-,16+,17-,18-,19-,20-
    ,23-/m0/s1;
    ZIWRGXZFSGDQST-LZHMTVEHSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C
    1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S]
    (O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1C[
    C@@H]2CC=C[C@H](C1)C2)C(=O)N[C@@H](C[C@@
    H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O; CC(C)C
    [C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)
    S(=O)(=O)O)NC(=O)OC[C@@H]2C[C@@H]3CC=C[C
    @@H](C3)C2; CC(C)CC(C(=O)NC(CC1CCNC1=O)C
    (O)S(=O)(=O)O)NC(=O)OCC2CC3CC=CC(C3)C2    		 (1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42708
    Y66    		 1 C40 H46 N12 O17 P2 S InChI=1S/C40H46N12O17P2S/
    c1-16-8-22-23(9-17(16)2)5
    2-27(55)10-21(19-4-6-20(7
    -5-19)34(59)45-39-49-48-1
    8(3)72-39)40(52)36(46-38(
    61)47-37(40)60)50(22)11-2
    4(53)29(56)25(54)12-66-70
    (62,63)69-71(64,65)67-13-
    26-30(57)31(58)35(68-26)5
    1-15-44-28-32(41)42-14-43
    -33(28)51/h4-9,14-15,21,2
    4-27,29-31,35,53-58H,10-1
    3H2,1-3H3,(H,62,63)(H,64,
    65)(H2,41,42,43)(H,45,49,
    59)(H,47,60,61)/t21-,24+,
    25-,26+,27+,29+,30+,31+,3
    5+,40-/m0/s1;
    SKBAOTRWYXLZLI-ONKGDOPGSA-N    		 Cc1sc(NC(=O)c2ccc(cc2)[C@@H]3C[C@@H](O)N
    4c5cc(C)c(C)cc5N(C[C@@H](O)[C@@H](O)[C@@
    H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@
    H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)C9=
    NC(=O)NC(=O)[C@@]349)nn1; Cc1cc2c(cc1C)N
    3C(CC(C34C(=O)NC(=O)N=C4N2CC(C(C(COP(=O)
    (O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)
    O)O)O)O)O)c8ccc(cc8)C(=O)Nc9nnc(s9)C)O;
    Cc1cc2c(cc1C)N3[C@@H](C[C@H]([C@]34C(=O)
    NC(=O)N=C4N2C[C@H]([C@H]([C@H](COP(=O)(O
    )OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5
    )n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)C(=O
    )Nc9nnc(s9)C)O; Cc1nnc(NC(=O)c2ccc(cc2)C
    2CC(O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP
    (=O)(O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)
    C(O)C4O)C4=NC(=O)NC(=O)C432)s1; Cc1sc(NC
    (=O)c2ccc(cc2)[CH]3C[CH](O)N4c5cc(C)c(C)
    cc5N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O
    [P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7c
    nc8c(N)ncnc78)C9=NC(=O)NC(=O)[C]349)nn1    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4R)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
    42709
    Y67
    CHEMBL5081793    		 1 C26 H20 Cl N5 O2 InChI=1S/C26H20ClN5O2/c27
    -20-6-3-5-18(15-20)16-31(
    25(33)17-32-24-9-2-1-8-23
    (24)29-30-32)21-12-10-19(
    11-13-21)22-7-4-14-28-26(
    22)34/h1-15H,16-17H2,(H,2
    8,34);
    OMFBUEFMMHUWOX-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2CC(=O)N(Cc3cccc(c3)Cl)c4c
    cc(cc4)C5=CC=CNC5=O; Clc1cccc(CN(C(=O)Cn
    2nnc3ccccc23)c4ccc(cc4)C5=CC=CNC5=O)c1    		 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide
    42710
    Y69
    ZINC000215991936    		 2 C17 H34 O4 InChI=1S/C17H34O4/c1-2-19
    -14-15-21-17-16-20-13-11-
    9-7-5-3-4-6-8-10-12-18/h1
    2H,2-11,13-17H2,1H3;
    FUVMRIQNBOWRMW-UHFFFAOYSA-N    		 CCOCCOCCOCCCCCCCCCCC=O; O=CCCCCCCCCCCOCC
    OCCOCC    		 11-[2-(2-ethoxyethoxy)ethoxy]undecanal
    42711
    Y6A
    CHEMBL5092270    		 2 C22 H18 N6 O S InChI=1S/C22H18N6OS/c29-2
    2(14-28-21-4-2-1-3-20(21)
    25-26-28)27(13-16-9-10-30
    -15-16)19-7-5-17(6-8-19)1
    8-11-23-24-12-18/h1-12,15
    H,13-14H2,(H,23,24);
    PYVQFTGANJRGEP-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc
    4)c5c[nH]nc5; O=C(Cn1nnc2ccccc12)N(Cc3cs
    cc3)c4ccc(cc4)c5c[nH]nc5    		 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide
    42712
    Y6D
    CHEMBL2442056
    ZINC000096940052    		 1 C24 H19 N5 O S InChI=1S/C24H19N5OS/c30-2
    4(16-29-23-6-2-1-5-22(23)
    26-27-29)28(15-18-11-13-3
    1-17-18)21-9-7-19(8-10-21
    )20-4-3-12-25-14-20/h1-14
    ,17H,15-16H2;
    LHBIUOYHJIXRST-UHFFFAOYSA-N    		 O=C(Cn1nnc2ccccc12)N(Cc3cscc3)c4ccc(cc4)
    c5cccnc5; c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc
    3)c4ccc(cc4)c5cccnc5    		 2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide
    42713
    Y6E    		 1 C25 H23 F N4 O3 S InChI=1S/C25H23FN4O3S/c1-
    34(32,33)30-12-10-29(11-1
    3-30)24(31)21-15-28-22-7-
    6-19(26)14-20(22)23(21)17
    -2-4-18(5-3-17)25(16-27)8
    -9-25/h2-7,14-15H,8-13H2,
    1H3;
    WIXZFNIBMHEUJH-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCN(CC1)C(=O)c2cnc3ccc(cc3c2
    c4ccc(cc4)C5(CC5)C#N)F; O=S(C)(=O)N1CCN(
    CC1)C(=O)c1cnc2ccc(F)cc2c1c1ccc(cc1)C1(C
    #N)CC1; C[S](=O)(=O)N1CCN(CC1)C(=O)c2cnc
    3ccc(F)cc3c2c4ccc(cc4)C5(CC5)C#N    		 1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile
    42714
    Y6G
    CHEMBL5092107    		 3 C22 H18 N6 O S InChI=1S/C22H18N6OS/c29-2
    2(13-28-21-4-2-1-3-19(21)
    25-26-28)27(12-16-9-10-30
    -14-16)18-7-5-17(6-8-18)2
    0-11-23-15-24-20/h1-11,14
    -15H,12-13H2,(H,23,24);
    XZJQABWECIWHRU-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc
    4)c5c[nH]cn5; O=C(Cn1nnc2ccccc12)N(Cc3cs
    cc3)c4ccc(cc4)c5c[nH]cn5    		 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide
    42715
    Y6H    		 4 C25 H33 N O5 InChI=1S/C25H33NO5/c1-23(
    2,3)25(30-15-24(4,5)16-31
    -25)19-10-7-17(8-11-19)14
    -26-20-12-9-18(22(27)28)1
    3-21(20)29-6/h7-13,26H,14
    -16H2,1-6H3,(H,27,28);
    CZSPKEVHLRWAFC-UHFFFAOYSA-N    		 CC1(COC(OC1)(c2ccc(cc2)CNc3ccc(cc3OC)C(=
    O)O)C(C)(C)C)C; CC1(C)COC(OC1)(c1ccc(CNc
    2ccc(cc2OC)C(=O)O)cc1)C(C)(C)C; COc1cc(c
    cc1NCc2ccc(cc2)C3(OCC(C)(C)CO3)C(C)(C)C)
    C(O)=O    		 4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid
    42716
    Y6J
    CHEMBL2442081    		 3 C23 H21 N5 O2 S InChI=1S/C23H21N5O2S/c29-
    22(14-28-21-4-2-1-3-20(21
    )25-26-28)27(13-16-11-12-
    31-15-16)19-9-7-18(8-10-1
    9)24-23(30)17-5-6-17/h1-4
    ,7-12,15,17H,5-6,13-14H2,
    (H,24,30);
    OCKMJWOFMCSMEX-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2CC(=O)N(Cc3ccsc3)c4ccc(cc
    4)NC(=O)C5CC5; O=C(Cn1nnc2ccccc12)N(Cc3c
    scc3)c4ccc(NC(=O)C5CC5)cc4    		 ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide
    42717
    Y6L    		 2 C26 H27 F N4 O4 InChI=1S/C26H27FN4O4/c1-2
    6(2,28)17-13-20(15-4-7-18
    (27)8-5-15)29-21(14-17)25
    (33)31-30-24(32)16-6-11-2
    2(23(12-16)34-3)35-19-9-1
    0-19/h4-8,11-14,19H,9-10,
    28H2,1-3H3,(H,30,32)(H,31
    ,33);
    RLLFSRLPEMDZNU-UHFFFAOYSA-N    		 CC(C)(c1cc(nc(c1)C(=O)NNC(=O)c2ccc(c(c2)
    OC)OC3CC3)c4ccc(cc4)F)N; COc1cc(ccc1OC2C
    C2)C(=O)NNC(=O)c3cc(cc(n3)c4ccc(F)cc4)C(
    C)(C)N; O=C(NNC(=O)c1ccc(OC2CC2)c(OC)c1)
    c1cc(cc(n1)c1ccc(F)cc1)C(C)(C)N    		 4-(2-aminopropan-2-yl)-N'-[4-(cyclopropyloxy)-3-methoxybenzoyl]-6-(4-fluorophenyl)pyridine-2-carbohydrazide
    42718
    Y6M    		 1 C9 H11 N O2 InChI=1S/C9H11NO2/c11-7-3
    -1-6-2-4-9(12)10-8(6)5-7/
    h1,3,5,9-12H,2,4H2;
    PZQZHZIVKKFGLF-UHFFFAOYSA-N    		 O[C@@H]1CCc2ccc(O)cc2N1; Oc1ccc2c(c1)NC(
    O)CC2; O[CH]1CCc2ccc(O)cc2N1; c1cc2c(cc1
    O)NC(CC2)O    		 (2R)-1,2,3,4-tetrahydroquinoline-2,7-diol
    42719
    Y6P    		 6 C13 H11 N3 O2 InChI=1S/C13H11N3O2/c1-7-
    3-2-4-9-10(8-5-14-15-6-8)
    12(13(17)18)16-11(7)9/h2-
    6,16H,1H3,(H,14,15)(H,17,
    18);
    GUEVKZFKUSZADK-UHFFFAOYSA-N    		 Cc1cccc2c1[nH]c(c2c3c[nH]nc3)C(=O)O; Cc1
    cccc2c1[nH]c(C(O)=O)c2c3c[nH]nc3    		 7-methyl-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid
    42720
    Y6S
    ZINC000002443762    		 8 C9 H6 I N O2 InChI=1S/C9H6INO2/c10-6-2
    -1-5-3-8(9(12)13)11-7(5)4
    -6/h1-4,11H,(H,12,13);
    LLSYKFHQMUBJCF-UHFFFAOYSA-N    		 OC(=O)c1[nH]c2cc(I)ccc2c1; c1cc(cc2c1cc(
    [nH]2)C(=O)O)I    		 6-iodanyl-1~{H}-indole-2-carboxylic acid
    42721
    Y6U    		 5 C21 H23 N5 O6 InChI=1S/C21H23N5O6/c22-2
    1-24-14-9-11-26(17(14)19(
    30)25-21)10-1-2-12-3-5-13
    (6-4-12)18(29)23-15(20(31
    )32)7-8-16(27)28/h3-6,9,1
    1,15H,1-2,7-8,10H2,(H,23,
    29)(H,27,28)(H,31,32)(H3,
    22,24,25,30)/t15-/m0/s1;
    IBENGLXKAUDADJ-HNNXBMFYSA-N    		 c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)N
    C(CCC(=O)O)C(=O)O; NC1=Nc2ccn(CCCc3ccc(c
    c3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1;
    c1cc(ccc1CCCn2ccc3c2C(=O)NC(=N3)N)C(=O)
    N[C@@H](CCC(=O)O)C(=O)O; NC1=Nc2ccn(CCCc
    3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2
    C(=O)N1; O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc
    1)CCCn1ccc2N=C(N)NC(=O)c21    		 N-{4-[3-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl}-L-glutamic acid
    42722
    Y6V
    ZINC000030302978    		 30 C17 H16 N2 O3 S InChI=1S/C17H16N2O3S/c20-
    16-10-22-15-8-11(3-6-14(1
    5)18-16)17(21)19(12-4-5-1
    2)9-13-2-1-7-23-13/h1-3,6
    -8,12H,4-5,9-10H2,(H,18,2
    0);
    XPHOPAPMJBSLFN-UHFFFAOYSA-N    		 c1cc(sc1)CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O
    )N4; O=C1COc2cc(ccc2N1)C(=O)N(Cc3sccc3)C
    4CC4    		 ~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide
    42723
    Y6W
    ZINC000584905745    		 3 C18 H29 N2 O13 P InChI=1S/C18H29N2O13P/c21
    -6-9-13(24)15(26)12(23)8(
    32-9)2-1-5-34(29,30)31-7-
    10-14(25)16(27)17(33-10)2
    0-4-3-11(22)19-18(20)28/h
    3-4,8-10,12-17,21,23-27H,
    1-2,5-7H2,(H,29,30)(H,19,
    22,28)/t8-,9-,10-,12+,13+
    ,14-,15-,16-,17-/m1/s1;
    PDUJCKZVDKZKPQ-RUIRHDHUSA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(CCCC
    3C(C(C(C(O3)CO)O)O)O)O)O)O; C1=CN(C(=O)N
    C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O
    )(CCC[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)
    CO)O)O)O)O)O)O; C1(OC(C(C(C1O)O)O)CO)CCC
    P(OCC3C(C(C(N2C(=O)NC(C=C2)=O)O3)O)O)(O)
    =O; OC[C@H]1O[C@H](CCC[P](O)(=O)OC[C@H]2
    O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)
    [C@H](O)[C@@H](O)[C@H]1O; OC[CH]1O[CH](C
    CC[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N
    3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
    42724
    Y6Y
    CHEMBL2311578
    ZINC000095598073    		 20 C27 H28 N4 O3 S2 InChI=1S/C27H28N4O3S2/c1-
    19-16-22(11-14-25(19)20-9
    -12-24(13-10-20)36(2,32)3
    3)34-18-26-29-30-27(35-23
    -7-3-4-8-23)31(26)21-6-5-
    15-28-17-21/h5-6,9-17,23H
    ,3-4,7-8,18H2,1-2H3;
    UJGTUKMAJVCBIS-UHFFFAOYSA-N    		 Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5
    ccc(cc5)[S](C)(=O)=O; Cc1cc(ccc1c2ccc(cc
    2)S(=O)(=O)C)OCc3nnc(n3c4cccnc4)SC5CCCC5    		 3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
    42725
    Y6Z    		 1 C37 H57 N O10 InChI=1S/C37H57NO10/c1-22
    -11-7-5-6-8-13-28(39)25(4
    )31-19-15-24(3)37(46,48-3
    1)34(43)35(44)38-20-10-9-
    12-27(38)36(45)47-30(18-1
    4-22)23(2)21-26-16-17-29(
    40)33(42)32(26)41/h7-8,11
    ,13,22-27,29-33,40-42,46H
    ,5-6,9-10,12,14-21H2,1-4H
    3/b11-7+,13-8+/t22-,23+,2
    4+,25-,26-,27-,29+,30-,31
    -,32-,33-,37+/m0/s1;
    PSAJCYLXNSDJCJ-FALYXAMCSA-N    		 C[CH]1CC[CH](OC(=O)[CH]2CCCCN2C(=O)C(=O)
    [C]3(O)O[CH](CC[CH]3C)[CH](C)C(=O)C=CCCC
    =C1)[CH](C)C[CH]4CC[CH](O)[CH](O)[CH]4O;
    C[C@@H]/1CC[C@H](OC(=O)[C@@H]2CCCCN2C(=
    O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)[C@@H](
    C)C(=O)/C=C/CC\C=C/1)[C@H](C)C[C@@H]4CC[
    C@@H](O)[C@H](O)[C@H]4O; C[C@@H]\1CC[C@H
    ](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3([C@
    @H](CC[C@H](O3)[C@H](C(=O)/C=C/CC/C=C1)C
    )C)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H]([C@H
    ]4O)O)O; CC1CCC(OC(=O)C2CCCCN2C(=O)C(=O)
    C3(C(CCC(O3)C(C(=O)C=CCCC=C1)C)C)O)C(C)C
    C4CCC(C(C4O)O)O    		 Antascomicine B;
    (1R,9S,12S,15S,16E,20E,23R,24S,27R)-1-Hydroxy-15,23,27-trimethyl-12-{(2R)-1-[(1S,2S,3S,4R)-2,3,4-trihydroxycyclohexyl]-2-propanyl}-11,28-dioxa-4-azatricyclo[22.3.1.0~4,9~]octacosa-16,20-diene-2,3,10,22-tetrone
    42726
    Y70
    CHEMBL2093113
    ZINC000003940470    		 33 C13 H11 N3 O4 InChI=1S/C13H11N3O4/c14-7
    -3-1-2-6-10(7)13(20)16(12
    (6)19)8-4-5-9(17)15-11(8)
    18/h1-3,8H,4-5,14H2,(H,15
    ,17,18)/t8-/m0/s1;
    UVSMNLNDYGZFPF-QMMMGPOBSA-N    		 O=C1NC(=O)CCC1N3C(=O)c2cccc(c2C3=O)N; Nc
    1cccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c12
    ; c1cc2c(c(c1)N)C(=O)N(C2=O)[C@H]3CCC(=O
    )NC3=O; Nc1cccc2C(=O)N([CH]3CCC(=O)NC3=O
    )C(=O)c12; c1cc2c(c(c1)N)C(=O)N(C2=O)C3C
    CC(=O)NC3=O    		 S-Pomalidomide
    42727
    Y71    		 2 C22 H35 N3 O8 S InChI=1S/C22H35N3O8S/c1-1
    2(2)7-17(25-22(29)33-11-1
    6-9-13-3-4-14(16)8-13)20(
    27)24-18(21(28)34(30,31)3
    2)10-15-5-6-23-19(15)26/h
    3-4,12-18,21,28H,5-11H2,1
    -2H3,(H,23,26)(H,24,27)(H
    ,25,29)(H,30,31,32)/t13-,
    14+,15-,16+,17-,18-,21-/m
    0/s1;
    WZJYVJHLXCYWFV-JBKSVKCVSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@@H]3C
    [C@H]2C=C3; CC(C)C[C@H](NC(=O)OC[C@H]1C[
    C@@H]2C[C@H]1C=C2)C(=O)N[C@@H](C[C@@H]3C
    CNC3=O)[C@@H](O)[S](O)(=O)=O; CC(C)C[CH]
    (NC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)N[CH
    ](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; CC(
    C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)N
    C(=O)OCC2CC3CC2C=C3    		 (1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42728
    Y72    		 7 C20 H22 F N5 O6 S InChI=1S/C20H22FN5O6S/c21
    -14-10(9-33-16(14)18(30)2
    3-12(19(31)32)4-5-13(27)2
    8)3-1-2-7-26-8-6-11-15(26
    )17(29)25-20(22)24-11/h6,
    8-9,12H,1-5,7H2,(H,23,30)
    (H,27,28)(H,31,32)(H3,22,
    24,25,29)/t12-/m0/s1;
    HPZHEVFOCGGDJM-LBPRGKRZSA-N    		 NC1=Nc2ccn(CCCCc3csc(C(=O)N[CH](CCC(O)=O
    )C(O)=O)c3F)c2C(=O)N1; O=C(O)C(CCC(=O)O)
    NC(=O)c1scc(CCCCn2ccc3N=C(N)NC(=O)c32)c1
    F; c1cn(c2c1N=C(NC2=O)N)CCCCc3csc(c3F)C(
    =O)NC(CCC(=O)O)C(=O)O; c1cn(c2c1N=C(NC2=
    O)N)CCCCc3csc(c3F)C(=O)N[C@@H](CCC(=O)O)
    C(=O)O; NC1=Nc2ccn(CCCCc3csc(C(=O)N[C@@H
    ](CCC(O)=O)C(O)=O)c3F)c2C(=O)N1    		 N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid
    42729
    Y73    		 1 C42 H81 N O3 InChI=1S/C42H81NO3/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-23-24-26-28-30-32-
    34-36-38-42(46)43-40(39-4
    4)41(45)37-35-33-31-29-27
    -25-16-14-12-10-8-6-4-2/h
    17-18,35,37,40-41,44-45H,
    3-16,19-34,36,38-39H2,1-2
    H3,(H,43,46)/b18-17?,37-3
    5+/t40-,41-/m1/s1;
    VJSBNBBOSZJDKB-MHVYWWPXSA-N    		 O=C(NC(CO)C(O)\C=C\CCCCCCCCCCCCC)CCCCCCC
    CCCCCC/C=C\CCCCCCCC; CCCCCCCCCCCCCC=CC(C
    (CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O; CC
    CCCCCCCCCCC\C=C\[C@@H](O)[C@@H](CO)NC(=O
    )CCCCCCCCCCCCC\C=C/CCCCCCCC; CCCCCCCCCCC
    CC/C=C/[C@H]([C@@H](CO)NC(=O)CCCCCCCCCCC
    CC/C=C\CCCCCCCC)O; CCCCCCCCCCCCCC=C[CH](
    O)[CH](CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC    		 N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide
    42730
    Y74    		 2 C34 H39 Cl N2 O10 InChI=1S/C34H39ClN2O10/c1
    -19(29-30(47-29)21-9-6-5-
    7-10-21)24-11-8-12-27(38)
    37-23(16-20-13-14-25(44-4
    )22(35)15-20)31(41)36-18-
    34(2,3)33(43)46-26(17-28(
    39)40)32(42)45-24/h5-10,1
    2-15,19,23-24,26,29-30H,1
    1,16-18H2,1-4H3,(H,36,41)
    (H,37,38)(H,39,40)/t19-,2
    3+,24?,26+,29-,30?/m1/s1;
    GBIUNMWXQNMKGV-AUNCAALYSA-N    		 CC(C1CC=CC(=O)NC(C(=O)NCC(C(=O)OC(C(=O)O
    1)CC(=O)O)(C)C)Cc2ccc(c(c2)Cl)OC)C3C(O3)
    c4ccccc4; COc1ccc(C[C@@H]2NC(=O)\C=C/C[C
    @@H](OC(=O)[C@H](CC(O)=O)OC(=O)C(C)(C)CN
    C2=O)[C@@H](C)[C@H]3O[C@H]3c4ccccc4)cc1C
    l; C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=
    O)NCC(C(=O)O[C@H](C(=O)O1)CC(=O)O)(C)C)C
    c2ccc(c(c2)Cl)OC)[C@@H]3[C@H](O3)c4ccccc
    4; COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[C
    H](CC(O)=O)OC(=O)C(C)(C)CNC2=O)[CH](C)[C
    H]3O[CH]3c4ccccc4)cc1Cl    		 2-[(3~{S},10~{R},13~{E},16~{S})-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-2,5,9,12-tetrakis(oxidanylidene)-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-3-yl]ethanoic acid
    42731
    Y75    		 3 C41 H49 Cl N10 O3 S InChI=1S/C41H49ClN10O3S/c
    1-52-35(20-27-23-47-32-10
    -3-2-9-29(27)32)39(54)50-
    24-30-28(25-13-16-36(45)4
    9-21-25)14-15-31(42)37(30
    )56-40-26(8-7-19-46-40)22
    -48-33(12-6-18-44)38(53)5
    1-34(41(52)55)11-4-5-17-4
    3/h2-3,7-10,13-16,19,21,2
    3,33-35,47-48H,4-6,11-12,
    17-18,20,22,24,43-44H2,1H
    3,(H2,45,49)(H,50,54)(H,5
    1,53)/t33-,34-,35-/m0/s1;
    BDHOZQIIBFIAMB-IMKBVMFZSA-N    		 Nc1ccc(cn1)c1ccc(Cl)c2Sc3ncccc3CNC(CCCN)
    C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c4ccccc
    43)C(=O)NCc12; CN1[CH](Cc2c[nH]c3ccccc23
    )C(=O)NCc4c(Sc5ncccc5CN[CH](CCCN)C(=O)N[
    CH](CCCCN)C1=O)c(Cl)ccc4c6ccc(N)nc6; CN1
    [C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5n
    cccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1
    =O)c(Cl)ccc4c6ccc(N)nc6; CN1C(C(=O)NCc2c
    (ccc(c2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CCCCN
    )CCCN)Cl)c4ccc(nc4)N)Cc5c[nH]c6c5cccc6;
    CN1[C@H](C(=O)NCc2c(ccc(c2Sc3c(cccn3)CN[
    C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)Cl)c4cc
    c(nc4)N)Cc5c[nH]c6c5cccc6    		 (7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione
    42732
    Y77    		 2 C6 H13 N3 O4 P InChI=1S/C6H13N3O4P/c1-6(
    2-4-8-9-7)3-5-13-14(10,11
    )12/h3,7H,2,4-5H2,1H3,(H2
    ,10,11,12)/b6-3-;
    SCRLLCVSAUXFQL-UTCJRWHESA-N    		 C/C(=C/COP(=O)(O)O)/CCN=[N]=N; CC(=CCOP(
    =O)(O)O)CCN=[N]=N; C\C(CCN=[N]=N)=C\CO[P
    ](O)(O)=O; CC(CCN=[N]=N)=CCO[P](O)(O)=O    		 [(~{Z})-5-[(azanylidene-$l^{4}-azanylidene)amino]-3-methyl-pent-2-enyl] dihydrogen phosphate
    42733
    Y79    		 5 C22 H24 F N5 O6 InChI=1S/C22H24FN5O6/c23-
    14-11-12(4-5-13(14)19(31)
    25-16(21(33)34)6-7-17(29)
    30)3-1-2-9-28-10-8-15-18(
    28)20(32)27-22(24)26-15/h
    4-5,8,10-11,16H,1-3,6-7,9
    H2,(H,25,31)(H,29,30)(H,3
    3,34)(H3,24,26,27,32)/t16
    -/m0/s1;
    XKLSPKTUYQAZHW-INIZCTEOSA-N    		 c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(
    =O)N[C@@H](CCC(=O)O)C(=O)O; NC1=Nc2ccn(C
    CCCc3ccc(c(F)c3)C(=O)N[CH](CCC(O)=O)C(O)
    =O)c2C(=O)N1; c1cc(c(cc1CCCCn2ccc3c2C(=O
    )NC(=N3)N)F)C(=O)NC(CCC(=O)O)C(=O)O; NC1
    =Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[C@@H](CC
    C(O)=O)C(O)=O)c2C(=O)N1; O=C(O)C(CCC(=O)
    O)NC(=O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O
    )c21    		 N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-glutamic acid
    42734
    Y7C
    ZINC000000578793    		 1 C11 H12 Cl N5 O InChI=1S/C11H12ClN5O/c1-2
    -6-17-11(14-15-16-17)13-1
    0(18)8-4-3-5-9(12)7-8/h3-
    5,7H,2,6H2,1H3,(H,13,14,1
    6,18);
    IBRCUOMIAFDQTM-UHFFFAOYSA-N    		 CCCn1c(nnn1)NC(=O)c2cccc(c2)Cl; CCCn1nnn
    c1NC(=O)c2cccc(Cl)c2; CCCn1nnnc1NC(=O)c1
    cccc(Cl)c1    		 3-chloro-N-(1-propyl-1H-tetrazol-5-yl)benzamide
    42735
    Y7D    		 1 C8 H18 O7 P2 InChI=1S/C8H18O7P2/c1-3-4
    -5-8(2)6-7-14-17(12,13)15
    -16(9,10)11/h6H,3-5,7H2,1
    -2H3,(H,12,13)(H2,9,10,11
    )/b8-6-;
    UIWSLTUOMNESGZ-VURMDHGXSA-N    		 CCCCC(=CCOP(=O)(O)OP(=O)(O)O)C; CCCC/C(=
    C\COP(=O)(O)OP(=O)(O)O)/C; CCCCC(/C)=C\C
    O[P](O)(=O)O[P](O)(O)=O; CCCCC(C)=CCO[P]
    (O)(=O)O[P](O)(O)=O; O=P(O)(O)OP(O)(=O)O
    C\C=C(\C)CCCC    		 (2Z)-3-methylhept-2-en-1-yl trihydrogen diphosphate
    42736
    Y7G    		 2 C22 H37 N3 O8 S InChI=1S/C22H37N3O8S/c1-1
    2(2)7-17(25-22(29)33-11-1
    6-9-13-3-4-14(16)8-13)20(
    27)24-18(21(28)34(30,31)3
    2)10-15-5-6-23-19(15)26/h
    12-18,21,28H,3-11H2,1-2H3
    ,(H,23,26)(H,24,27)(H,25,
    29)(H,30,31,32)/t13-,14+,
    15-,16+,17-,18-,21-/m0/s1;
    CDEICDIJDMTLMS-JBKSVKCVSA-N    		 CC(C)C[C@H](NC(=O)OC[C@H]1C[C@H]2CC[C@@H
    ]1C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H]
    (O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC
    1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CC3CCC2C3;
    CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2C[C@H]3CC
    [C@@H]2C3; CC(C)C[CH](NC(=O)OC[CH]1C[CH]
    2CC[CH]1C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH]
    (O)[S](O)(=O)=O    		 (1S,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42737
    Y7H    		 20 C18 H22 N4 O InChI=1S/C18H22N4O/c23-18
    -14-2-1-3-15-17(14)16(20-
    19-15)6-9-22(18)13-10-12-
    4-7-21(11-13)8-5-12/h1-3,
    12-13H,4-11H2,(H,19,20)/t
    13-/m0/s1;
    IZPGDYACPJMETA-ZDUSSCGKSA-N    		 c1cc2c3c(c1)[nH]nc3CCN(C2=O)C4CC5CCN(C4)
    CC5; c1cc2c3c(c1)[nH]nc3CCN(C2=O)[C@H]4C
    C5CCN(C4)CC5; O=C1N(CCc2n[nH]c3cccc1c23)
    [C@H]4CC5CCN(CC5)C4; O=C1N(CCc2n[nH]c3cc
    cc1c23)[CH]4CC5CCN(CC5)C4; O=C1c2cccc3[N
    H]nc(CCN1C1CC4CCN(CC4)C1)c23    		 5-[(1R,3S,5R)-1-azabicyclo[3.2.2]nonan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-one
    42738
    Y7K    		 2 C22 H41 N3 O8 InChI=1S/C22H41N3O8/c1-12
    -10-21(28,11-25-7-4-13-5-
    8-30-9-6-13)22(29)20(31-1
    2)32-19-17(27)14(23-2)16(
    26)15(24-3)18(19)33-22/h1
    2-20,23-29H,4-11H2,1-3H3/
    t12-,14-,15+,16+,17+,18-,
    19-,20+,21-,22-/m1/s1;
    LKCDGONKFJKONL-WUYRLSBSSA-N    		 C[C@@H]1C[C@]([C@]2([C@@H](O1)O[C@@H]3[C
    @H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)N
    C)O)O)(CNCCC4CCOCC4)O; CN[C@@H]1[C@H](O)
    [C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)
    C[C@@]3(O)CNCCC4CCOCC4)O[C@@H]2[C@H]1O;
    CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](
    O[CH](C)C[C]3(O)CNCCC4CCOCC4)O[CH]2[CH]1
    O; CC1OC2OC3C(OC2(O)C(O)(CNCCC2CCOCC2)C1
    )C(NC)C(O)C(NC)C3O; CC1CC(C2(C(O1)OC3C(C
    (C(C(C3O2)NC)O)NC)O)O)(CNCCC4CCOCC4)O    		 (2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol
    42739
    Y7L    		 5 C21 H25 N5 O6 S InChI=1S/C21H25N5O6S/c22-
    21-24-13-9-11-26(17(13)19
    (30)25-21)10-3-1-2-4-12-5
    -7-15(33-12)18(29)23-14(2
    0(31)32)6-8-16(27)28/h5,7
    ,9,11,14H,1-4,6,8,10H2,(H
    ,23,29)(H,27,28)(H,31,32)
    (H3,22,24,25,30)/t14-/m0/
    s1;
    RQAHNHUMMCUWMX-AWEZNQCLSA-N    		 O=C(O)C(CCC(=O)O)NC(=O)c1ccc(CCCCCn2ccc3
    N=C(N)NC(=O)c32)s1; c1cc(sc1CCCCCn2ccc3c
    2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=
    O)O; NC1=Nc2ccn(CCCCCc3sc(cc3)C(=O)N[CH]
    (CCC(O)=O)C(O)=O)c2C(=O)N1; NC1=Nc2ccn(C
    CCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=
    O)c2C(=O)N1; c1cc(sc1CCCCCn2ccc3c2C(=O)N
    C(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O    		 N-{5-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-L-glutamic acid
    42740
    Y7M    		 2 C25 H41 N3 O8 S InChI=1S/C25H41N3O8S/c1-1
    4(2)5-19(22(30)27-20(23(3
    1)37(33,34)35)9-18-3-4-26
    -21(18)29)28-24(32)36-13-
    25-10-15-6-16(11-25)8-17(
    7-15)12-25/h14-20,23,31H,
    3-13H2,1-2H3,(H,26,29)(H,
    27,30)(H,28,32)(H,33,34,3
    5)/t15-,16+,17-,18-,19-,2
    0-,23-,25-/m0/s1;
    AFONNBAHWVWJGI-WSGOIKEKSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC23CC4CC(C2)CC(C4)C3; CC(C)C[C
    @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(
    =O)(=O)O)NC(=O)OCC23CC4CC(C2)CC(C4)C3; C
    C(C)C[CH](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C
    (=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O
    )=O; CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)
    C1)C2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H
    ](O)[S](O)(=O)=O    		 (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42741
    Y7N
    ZINC000095920886    		 4 C24 H26 N2 O5 InChI=1S/C24H26N2O5/c25-1
    1-5-1-2-8-21(27)26-19-13-
    15-6-3-4-7-17(15)18(19)12
    -16-9-10-20-23(31-14-30-2
    0)22(16)24(28)29/h3-4,6-7
    ,9-10,12,19H,1-2,5,8,11,1
    3-14,25H2,(H,26,27)(H,28,
    29)/b18-12+/t19-/m0/s1;
    FRMVVXQYUFKPPV-GQEMFKIVSA-N    		 NCCCCCC(=O)N[CH]1Cc2ccccc2C1=Cc3ccc4OCOc
    4c3C(O)=O; c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C
    (=O)O)OCO4)NC(=O)CCCCCN; NCCCCCC(=O)N[C@
    H]1Cc2ccccc2\C1=C/c3ccc4OCOc4c3C(O)=O; c
    1ccc\2c(c1)C[C@@H](/C2=C/c3ccc4c(c3C(=O)
    O)OCO4)NC(=O)CCCCCN; O=C(NC2C(/c1ccccc1C
    2)=C/c3ccc4OCOc4c3C(=O)O)CCCCCN    		 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid
    42742
    Y7R
    CHEMBL3184169
    ZINC000001719908    		 1 C17 H28 O2 InChI=1S/C17H28O2/c1-14(2
    )8-6-9-15(3)10-7-11-16(4)
    12-13-19-17(5)18/h8,10,12
    H,6-7,9,11,13H2,1-5H3/b15
    -10+,16-12+;
    ZGIGZINMAOQWLX-NCZFFCEISA-N    		 CC(=O)OC\C=C(C)\CC/C=C(C)/CCC=C(C)C; CC(
    =O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C; CC(=
    CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C; CC(=C
    CCC(=CCCC(=CCOC(=O)C)C)C)C; CC(=O)OCC=C(
    C)CCC=C(C)CCC=C(C)C    		 (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate;
    (2E,6E)-farnesyl acetate
    42743
    Y7S    		 7 C15 H21 N2 O7 P InChI=1S/C15H21N2O7P/c1-8
    -3-10(15(19)20)4-13(8)17-
    6-12-11(7-24-25(21,22)23)
    5-16-9(2)14(12)18/h4-5,8,
    10,17-18H,3,6-7H2,1-2H3,(
    H,19,20)(H2,21,22,23)/t8-
    ,10+/m0/s1;
    LZIGREAGJMTTOE-WCBMZHEXSA-N    		 C[CH]1C[CH](C=C1NCc2c(O)c(C)ncc2CO[P](O)
    (O)=O)C(O)=O; C[C@H]1C[C@H](C=C1NCc2c(O)
    c(C)ncc2CO[P](O)(O)=O)C(O)=O; Cc1c(c(c(c
    n1)COP(=O)(O)O)CNC2=CC(CC2C)C(=O)O)O; Cc
    1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[C@
    @H]2C)C(=O)O)O; Oc1c(CNC2=CC(CC2C)C(=O)O
    )c(cnc1C)COP(=O)(O)O    		 (1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid
    42744
    Y7V
    ZINC000000407029    		 1 C6 H4 F I InChI=1S/C6H4FI/c7-5-2-1-
    3-6(8)4-5/h1-4H;
    VSKSBSORLCDRHS-UHFFFAOYSA-N    		 Fc1cccc(I)c1; c1cc(cc(c1)I)F 1-fluoranyl-3-iodanyl-benzene
    42745
    Y7W
    CHEMBL4650485
    DB17472    		 2 C22 H21 F4 N5 O3 InChI=1S/C22H21F4N5O3/c1-
    11(22(24,25)26)31-19(27)1
    7(20(28)32)18(30-31)13-5-
    3-12(4-6-13)10-29-21(33)1
    5-9-14(23)7-8-16(15)34-2/
    h3-9,11H,10,27H2,1-2H3,(H
    2,28,32)(H,29,33)/t11-/m0
    /s1;
    FWZAWAUZXYCBKZ-NSHDSACASA-N    		 COc1ccc(F)cc1C(=O)NCc2ccc(cc2)c3nn([C@@H
    ](C)C(F)(F)F)c(N)c3C(N)=O; COc1ccc(F)cc1
    C(=O)NCc2ccc(cc2)c3nn([CH](C)C(F)(F)F)c(
    N)c3C(N)=O; CC(C(F)(F)F)n1c(c(c(n1)c2ccc
    (cc2)CNC(=O)c3cc(ccc3OC)F)C(=O)N)N; C[C@
    @H](C(F)(F)F)n1c(c(c(n1)c2ccc(cc2)CNC(=O
    )c3cc(ccc3OC)F)C(=O)N)N; FC(F)(F)C(C)n1n
    c(c2ccc(CNC(=O)c3cc(F)ccc3OC)cc2)c(c1N)C
    (N)=O    		 pirtobrutinib;
    5-amino-3-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-1-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrazole-4-carboxamide
    42746
    Y7Y    		 1 C13 H20 N2 O5 S InChI=1S/C13H20N2O5S/c1-1
    9-10(16)6-4-3-5-9-11-8(7-
    21-9)15(12(17)14-11)13(18
    )20-2/h8-9,11H,3-7H2,1-2H
    3,(H,14,17)/t8-,9-,11-/m0
    /s1;
    BNKOHWLXGAGMAQ-QXEWZRGKSA-N    		 COC(=O)CCCCC1C2C(CS1)N(C(=O)N2)C(=O)OC;
    COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)N(C(=O
    )N2)C(=O)OC; COC(=O)CCCC[C@@H]1SC[C@H]2[
    C@@H]1NC(=O)N2C(=O)OC; O=C(OC)CCCCC1SCC2
    N(C(=O)OC)C(=O)NC12; COC(=O)CCCC[CH]1SC[
    CH]2[CH]1NC(=O)N2C(=O)OC    		 methyl (3aS,4S,6aR)-4-(5-methoxy-5-oxopentyl)-2-oxohexahydro-1H-thieno[3,4-d]imidazole-1-carboxylate
    42747
    Y80
    CHEMBL3589468
    ZINC000013847054    		 1 C24 H20 N2 O3 InChI=1S/C24H20N2O3/c1-29
    -19-13-11-17(12-14-19)15-
    20(18-7-3-2-4-8-18)24(28)
    26-16-23(27)25-21-9-5-6-1
    0-22(21)26/h2-15H,16H2,1H
    3,(H,25,27)/b20-15+;
    WQITZMVRSQPEBE-HMMYKYKNSA-N    		 O=C1CN(c2c(N1)cccc2)C(=O)C(c3ccccc3)=[C@
    H]c4ccc(cc4)OC; COc1ccc(cc1)C=C(C(=O)N2C
    C(=O)Nc3ccccc23)c4ccccc4; COc1ccc(cc1)\C
    =C(\C(=O)N2CC(=O)Nc3ccccc23)c4ccccc4; CO
    c1ccc(cc1)C=C(c2ccccc2)C(=O)N3CC(=O)Nc4c
    3cccc4; COc1ccc(cc1)/C=C(\c2ccccc2)/C(=O
    )N3CC(=O)Nc4c3cccc4    		 4-[(2E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]-3,4-dihydroquinoxalin-2(1H)-one
    42748
    Y81
    CHEMBL3589485    		 1 C20 H15 N3 O2 InChI=1S/C20H15N3O2/c24-1
    9-13-23(18-9-5-4-8-17(18)
    22-19)20(25)16-10-15(11-2
    1-12-16)14-6-2-1-3-7-14/h
    1-12H,13H2,(H,22,24);
    JAGBWIHWQBQGAX-UHFFFAOYSA-N    		 O=C1CN(C(=O)c2cncc(c2)c3ccccc3)c4ccccc4N
    1; c1ccc(cc1)c2cc(cnc2)C(=O)N3CC(=O)Nc4c
    3cccc4; O=C(N1CC(Nc2c1cccc2)=O)c3cncc(c3
    )c4ccccc4    		 4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
    42749
    Y82
    CHEMBL3679408
    ZINC000096169941    		 20 C17 H20 N4 O InChI=1S/C17H20N4O/c22-17
    -12-2-1-3-13-16(12)14(19-
    18-13)6-9-21(17)15-10-20-
    7-4-11(15)5-8-20/h1-3,11,
    15H,4-10H2,(H,18,19)/t15-
    /m1/s1;
    WHLXDRXTKZLGFK-OAHLLOKOSA-N    		 O=C1c2cccc3[NH]nc(CCN1C1CN4CCC1CC4)c23;
    c1cc2c3c(c1)[nH]nc3CCN(C2=O)[C@@H]4CN5CC
    C4CC5; O=C1N(CCc2n[nH]c3cccc1c23)[CH]4CN
    5CCC4CC5; O=C1N(CCc2n[nH]c3cccc1c23)[C@@
    H]4CN5CCC4CC5; c1cc2c3c(c1)[nH]nc3CCN(C2
    =O)C4CN5CCC4CC5    		 5-[(1R,3S,4R)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-one
    42750
    Y83    		 1 C31 H37 N5 O3 S InChI=1S/C31H37N5O3S/c1-3
    1(2,3)39-30(38)36-25(16-2
    3-19-33-27-14-8-7-13-26(2
    3)27)20-40-21-28(35-24-11
    -5-4-6-12-24)29(37)34-18-
    22-10-9-15-32-17-22/h4-15
    ,17,19,25,28,33,35H,16,18
    ,20-21H2,1-3H3,(H,34,37)(
    H,36,38)/t25-,28+/m0/s1;
    YCHZAYWZVPKZNW-LBNVMWSVSA-N    		 CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)
    CSC[C@H](C(=O)NCc3cccnc3)Nc4ccccc4; CC(C
    )(C)OC(=O)NC(CSCC(C(=O)NCc1cnccc1)Nc2ccc
    cc2)Cc4c3c(cccc3)nc4; CC(C)(C)OC(=O)N[C@
    H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)C
    c3c[nH]c4ccccc34; CC(C)(C)OC(=O)NC(Cc1c[
    nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc3)Nc4ccc
    cc4; CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1cccc
    c1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34    		 tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
    42751
    Y84
    ZINC000001680348    		 1 C10 H7 F InChI=1S/C10H7F/c11-10-7-
    3-5-8-4-1-2-6-9(8)10/h1-7
    H;
    CWLKTJOTWITYSI-UHFFFAOYSA-N    		 Fc1cccc2ccccc12; c1ccc2c(c1)cccc2F 1-fluoranylnaphthalene
    42752
    Y87
    CHEMBL1876826
    ZINC000000402617    		 1 C6 H4 Br F InChI=1S/C6H4BrF/c7-5-1-3
    -6(8)4-2-5/h1-4H;
    AITNMTXHTIIIBB-UHFFFAOYSA-N    		 c1cc(ccc1F)Br; Fc1ccc(Br)cc1 1-bromanyl-4-fluoranyl-benzene
    42753
    Y88    		 1 C20 H20 F3 N5 O InChI=1S/C20H20F3N5O/c1-1
    4(20(21,22)23)16-4-2-15(3
    -5-16)12-19(29)28-10-8-27
    (9-11-28)18-7-6-17(13-24)
    25-26-18/h2-7,14H,8-12H2,
    1H3/t14-/m1/s1;
    VYMLCXOMLAPNOR-CQSZACIVSA-N    		 C[C@H](c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C
    #N)cc1)C(F)(F)F; O=C(Cc1ccc(cc1)C(C)C(F)
    (F)F)N1CCN(CC1)c1ccc(C#N)nn1; C[CH](c1cc
    c(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F)
    (F)F; C[C@H](c1ccc(cc1)CC(=O)N2CCN(CC2)c
    3ccc(nn3)C#N)C(F)(F)F; CC(c1ccc(cc1)CC(=
    O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F    		 6-[4-({4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
    42754
    Y89    		 1 C19 H21 Cl N4 O InChI=1S/C19H21ClN4O/c20-
    17-7-8-18(22-21-17)23-9-1
    1-24(12-10-23)19(25)13-14
    -1-3-15(4-2-14)16-5-6-16/
    h1-4,7-8,16H,5-6,9-13H2;
    OKOBREVQPHXIFW-UHFFFAOYSA-N    		 Clc1ccc(nn1)N2CCN(CC2)C(=O)Cc3ccc(cc3)C4
    CC4; c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)
    Cl)C4CC4; O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1
    )c1ccc(Cl)nn1    		 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one
    42755
    Y8A
    CHEMBL4758939    		 4 C20 H19 Cl N2 O InChI=1S/C20H19ClN2O/c1-1
    3-20-17(9-10-22-13)18-11-
    16(24-2)7-8-19(18)23(20)1
    2-14-3-5-15(21)6-4-14/h3-
    8,11H,9-10,12H2,1-2H3;
    SRMUEFRMPPZYOH-UHFFFAOYSA-N    		 COc1ccc2n(Cc3ccc(Cl)cc3)c4C(=NCCc4c2c1)C
    ; c1c2c(ccc1OC)n(c3c2CCN=C3C)Cc4ccc(cc4)
    Cl; CC1=NCCc2c1n(c3c2cc(cc3)OC)Cc4ccc(cc
    4)Cl    		 9-[(4-chlorophenyl)methyl]-6-methoxy-1-methyl-4,9-dihydro-3H-beta-carboline
    42756
    Y8C
    ZINC000116450174    		 1 C19 H21 Cl N6 O InChI=1S/C19H21ClN6O/c20-
    13-3-1-4-14(9-13)22-10-17
    (27)25-15-5-2-8-26(11-15)
    19-16-6-7-21-18(16)23-12-
    24-19/h1,3-4,6-7,9,12,15,
    22H,2,5,8,10-11H2,(H,25,2
    7)(H,21,23,24)/t15-/m1/s1;
    SPSNKQVUYDXOGY-OAHLLOKOSA-N    		 c1cc(cc(c1)Cl)NCC(=O)N[C@@H]2CCCN(C2)c3c
    4cc[nH]c4ncn3; Clc1cccc(c1)NCC(=O)NC1CCC
    N(C1)c1ncnc2[NH]ccc12; Clc1cccc(NCC(=O)N
    [CH]2CCCN(C2)c3ncnc4[nH]ccc34)c1; Clc1cc
    cc(NCC(=O)N[C@@H]2CCCN(C2)c3ncnc4[nH]ccc
    34)c1; c1cc(cc(c1)Cl)NCC(=O)NC2CCCN(C2)c
    3c4cc[nH]c4ncn3    		 N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide
    42757
    Y8D
    ZINC000000407030    		 1 C6 H4 F I InChI=1S/C6H4FI/c7-5-1-3-
    6(8)4-2-5/h1-4H;
    KGNQDBQYEBMPFZ-UHFFFAOYSA-N    		 Fc1ccc(I)cc1; c1cc(ccc1F)I 1-fluoranyl-4-iodanyl-benzene
    42758
    Y8G
    ZINC000002004015    		 1 C8 H12 S InChI=1S/C8H12S/c1-2-3-5-
    8-6-4-7-9-8/h4,6-7H,2-3,5
    H2,1H3;
    MNDZHERKKXUTOE-UHFFFAOYSA-N    		 CCCCc1cccs1; CCCCc1sccc1 2-butylthiophene
    42759
    Y8H    		 1 C21 H24 Cl2 N6 O InChI=1S/C21H24Cl2N6O/c1-
    28(21-18-5-6-24-20(18)26-
    13-27-21)17-4-2-3-7-29(12
    -17)19(30)11-25-16-9-14(2
    2)8-15(23)10-16/h5-6,8-10
    ,13,17,25H,2-4,7,11-12H2,
    1H3,(H,24,26,27)/t17-/m1/
    s1;
    OGVYBLOWEVEGIK-QGZVFWFLSA-N    		 CN(c1c2cc[nH]c2ncn1)C3CCCCN(C3)C(=O)CNc4
    cc(cc(c4)Cl)Cl; CN(c1c2cc[nH]c2ncn1)[C@@
    H]3CCCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl; CN(
    [CH]1CCCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3
    ncnc4[nH]ccc34; CN([C@@H]1CCCCN(C1)C(=O)
    CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34; O=C
    (CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncn
    c2[NH]ccc21    		 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one
    42760
    Y8I
    CHEMBL186858
    ZINC000000358476    		 8 C6 H4 Br2 O InChI=1S/C6H4Br2O/c7-4-1-
    2-6(9)5(8)3-4/h1-3,9H;
    FAXWFCTVSHEODL-UHFFFAOYSA-N    		 c1cc(c(cc1Br)Br)O; Oc1ccc(Br)cc1Br 2,4-bis(bromanyl)phenol
    42761
    Y8J
    ZINC000002034874    		 1 C9 H13 N InChI=1S/C9H13N/c1-2-3-5-
    9-6-4-7-10-8-9/h4,6-8H,2-
    3,5H2,1H3;
    QSNMFWFDOFQASV-UHFFFAOYSA-N    		 CCCCc1cccnc1 3-butylpyridine
    42762
    Y8L
    ZINC000095921426    		 1 C19 H22 N6 O S InChI=1S/C19H22N6OS/c1-13
    -17(27-19(26)24(13)2)16-7
    -8-21-18(23-16)22-14-3-5-
    15(6-4-14)25-11-9-20-10-1
    2-25/h3,5-8,20H,4,9-12H2,
    1-2H3/b22-14+;
    SNCJEJRBHBIGKH-HYARGMPZSA-N    		 CC1=C(SC(=O)N1C)c2ccnc(n2)N=C3CC=C(C=C3)
    N4CCNCC4; O=C4SC(c3nc(/N=C2\C=CC(N1CCNCC
    1)=CC2)ncc3)=C(N4C)C; CN1C(=O)SC(=C1C)c2
    ccnc(N=C3CC=C(C=C3)N4CCNCC4)n2    		 3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-ONE
    42763
    Y8M
    ZINC000039290761    		 1 C15 H17 N InChI=1S/C15H17N/c16-15-1
    1-9-14(10-12-15)8-4-7-13-
    5-2-1-3-6-13/h1-3,5-6,9-1
    2H,4,7-8,16H2;
    DKHXRITYSLFMSU-UHFFFAOYSA-N    		 c1ccc(cc1)CCCc2ccc(cc2)N; Nc1ccc(CCCc2cc
    ccc2)cc1    		 4-(3-phenylpropyl)aniline
    42764
    Y8O    		 1 C24 H37 F2 N5 O4 InChI=1S/C24H37F2N5O4/c1-
    23(2,3)17(30-21(34)18(25)
    26)22(35)31-11-14-15(24(1
    4,4)5)16(31)20(33)29-13(1
    0-27)9-12-7-6-8-28-19(12)
    32/h10,12-18,27H,6-9,11H2
    ,1-5H3,(H,28,32)(H,29,33)
    (H,30,34)/b27-10-/t12-,13
    -,14-,15-,16-,17+/m0/s1;
    MSAKMAGHNICQTP-NJLGGNEPSA-N    		 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F
    )F)C(=O)NC(CC3CCCNC3=O)C=N)C; [H]/N=C\[C
    @H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]2[C@@H]
    3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC
    (=O)C(F)F; CC(C)(C)[C@H](NC(=O)C(F)F)C(=
    O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C
    @@H]3CCCNC3=O)C=N)C2(C)C; CC(C)(C)[CH](N
    C(=O)C(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N
    [CH](C[CH]3CCCNC3=O)C=N)C2(C)C; CC1(C)C2
    C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O)C(
    NC(=O)C(F)F)C(C)(C)C    		 (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    42765
    Y8P    		 2 C16 H25 N2 O7 P InChI=1S/C16H25N2O7P/c1-9
    -3-4-11(16(20)21)5-14(9)1
    8-7-13-12(8-25-26(22,23)2
    4)6-17-10(2)15(13)19/h6,9
    ,11,14,18-19H,3-5,7-8H2,1
    -2H3,(H,20,21)(H2,22,23,2
    4)/t9-,11?,14+/m0/s1;
    VMGXIUNFRDERKW-FGBBXPCBSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CC(CC[
    C@@H]2C)C(=O)O)O; C[CH]1CC[CH](C[CH]1NCc
    2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O; Cc1c(
    c(c(cn1)COP(=O)(O)O)CNC2CC(CCC2C)C(=O)O)
    O; C[C@H]1CC[C@H](C[C@H]1NCc2c(O)c(C)ncc
    2CO[P](O)(O)=O)C(O)=O; Oc1c(CNC2CC(CCC2C
    )C(=O)O)c(cnc1C)COP(=O)(O)O    		 (3~{S},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclohexene-1-carboxylic acid
    42766
    Y8S    		 2 C24 H39 N3 O8 S InChI=1S/C24H39N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h3-4,14-20,23,30H,5-
    13H2,1-2H3,(H,25,28)(H,26
    ,29)(H,27,31)(H,32,33,34)
    /t15-,16+,17+,18-,19-,20-
    ,23+/m0/s1;
    ZIWRGXZFSGDQST-REFFYEJJSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C
    1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S]
    (O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@H]1C[C
    @@H]2CC=C[C@H](C1)C2)C(=O)N[C@@H](C[C@@H
    ]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)CC(
    C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)
    OCC2CC3CC=CC(C3)C2; CC(C)C[C@@H](C(=O)N[
    C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(
    =O)OC[C@H]2C[C@@H]3CC=C[C@@H](C3)C2    		 (1R,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42767
    Y8V    		 2 C24 H39 N3 O8 S InChI=1S/C24H39N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h3-4,14-20,23,30H,5-
    13H2,1-2H3,(H,25,28)(H,26
    ,29)(H,27,31)(H,32,33,34)
    /t15-,16+,17+,18-,19-,20-
    ,23-/m0/s1;
    ZIWRGXZFSGDQST-UIEASHSYSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1C[CH]2CC=C[CH](C
    1)C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S]
    (O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C
    @@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)O
    C[C@H]2C[C@@H]3CC=C[C@@H](C3)C2; CC(C)C[
    C@H](NC(=O)OC[C@H]1C[C@@H]2CC=C[C@H](C1)
    C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O
    )[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OCC2CC3CC=CC(C3)C
    2    		 (1S,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42768
    Y8X    		 1 C15 H13 Cl N2 O InChI=1S/C15H13ClN2O/c1-9
    -4-2-5-10(8-9)14-17-12-7-
    3-6-11(16)13(12)15(19)18-
    14/h2-8,14,17H,1H3,(H,18,
    19)/t14-/m0/s1;
    OBDBCXGMLSMARG-AWEZNQCLSA-N    		 Cc1cccc(c1)[C@H]2Nc3cccc(c3C(=O)N2)Cl; C
    c1cccc(c1)[C@@H]2NC(=O)c3c(Cl)cccc3N2; C
    c1cccc(c1)C1Nc2cccc(Cl)c2C(=O)N1; Cc1ccc
    c(c1)C2Nc3cccc(c3C(=O)N2)Cl; Cc1cccc(c1)
    [CH]2NC(=O)c3c(Cl)cccc3N2    		 (2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one
    42769
    Y8Y    		 2 C24 H41 N3 O8 S InChI=1S/C24H41N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h14-20,23,30H,3-13H2
    ,1-2H3,(H,25,28)(H,26,29)
    (H,27,31)(H,32,33,34)/t15
    -,16+,17+,18-,19-,20-,23+
    /m0/s1;
    PGYROSRJIVXTOE-REFFYEJJSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OCC2C[C@@H]3CCC[C
    @@H](C3)C2; CC(C)C[C@H](NC(=O)OC[C@H]1C[
    C@@H]2CCC[C@@H](C2)C1)C(=O)N[C@@H](C[C@@
    H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)CC
    (C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O
    )OCC2CC3CCCC(C3)C2; CC(C)C[CH](NC(=O)OC[
    CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH]
    3CCNC3=O)[CH](O)[S](O)(=O)=O    		 (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42770
    Y90    		 1 C20 H20 F N5 O InChI=1S/C20H20FN5O/c21-1
    8-11-15(14-1-2-14)3-4-16(
    18)12-20(27)26-9-7-25(8-1
    0-26)19-6-5-17(13-22)23-2
    4-19/h3-6,11,14H,1-2,7-10
    ,12H2;
    QDOXEUXHHCGQMM-UHFFFAOYSA-N    		 c1cc(c(cc1C2CC2)F)CC(=O)N3CCN(CC3)c4ccc(
    nn4)C#N; O=C(Cc1ccc(cc1F)C1CC1)N1CCN(CC1
    )c1ccc(C#N)nn1; Fc1cc(ccc1CC(=O)N2CCN(CC
    2)c3ccc(nn3)C#N)C4CC4    		 6-{4-[(4-cyclopropyl-2-fluorophenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile
    42771
    Y91    		 2 C24 H41 N3 O8 S InChI=1S/C24H41N3O8S/c1-1
    4(2)8-19(27-24(31)35-13-1
    7-10-15-4-3-5-16(9-15)11-
    17)22(29)26-20(23(30)36(3
    2,33)34)12-18-6-7-25-21(1
    8)28/h14-20,23,30H,3-13H2
    ,1-2H3,(H,25,28)(H,26,29)
    (H,27,31)(H,32,33,34)/t15
    -,16+,17+,18-,19-,20-,23-
    /m0/s1;
    PGYROSRJIVXTOE-UIEASHSYSA-N    		 CC(C)C[C@H](NC(=O)OC[C@H]1C[C@@H]2CCC[C@
    @H](C2)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[
    C@@H](O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O)
    N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)N
    C(=O)OCC2C[C@@H]3CCC[C@@H](C3)C2; CC(C)C
    C(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=
    O)OCC2CC3CCCC(C3)C2; CC(C)C[CH](NC(=O)OC
    [CH]1C[CH]2CCC[CH](C2)C1)C(=O)N[CH](C[CH
    ]3CCNC3=O)[CH](O)[S](O)(=O)=O    		 (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
    42772
    Y92    		 1 C19 H20 Cl F N4 O InChI=1S/C19H20ClFN4O/c20
    -17-5-6-18(23-22-17)24-7-
    9-25(10-8-24)19(26)12-13-
    1-4-15(14-2-3-14)16(21)11
    -13/h1,4-6,11,14H,2-3,7-1
    0,12H2;
    GGZFNPBICDFCKG-UHFFFAOYSA-N    		 Fc1cc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)ccc1C
    4CC4; c1cc(c(cc1CC(=O)N2CCN(CC2)c3ccc(nn
    3)Cl)F)C4CC4; O=C(Cc1ccc(C2CC2)c(F)c1)N1
    CCN(CC1)c1ccc(Cl)nn1    		 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropyl-3-fluorophenyl)ethan-1-one
    42773
    Y93    		 1 C20 H23 Cl N4 O InChI=1S/C20H23ClN4O/c1-1
    4-13-24(19-9-8-18(21)22-2
    3-19)10-11-25(14)20(26)12
    -15-2-4-16(5-3-15)17-6-7-
    17/h2-5,8-9,14,17H,6-7,10
    -13H2,1H3/t14-/m1/s1;
    FXRACXMJXSMNQI-CQSZACIVSA-N    		 O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1C)c1ccc(Cl
    )nn1; C[C@@H]1CN(CCN1C(=O)Cc2ccc(cc2)C3C
    C3)c4ccc(Cl)nn4; C[CH]1CN(CCN1C(=O)Cc2cc
    c(cc2)C3CC3)c4ccc(Cl)nn4; CC1CN(CCN1C(=O
    )Cc2ccc(cc2)C3CC3)c4ccc(nn4)Cl; C[C@@H]1
    CN(CCN1C(=O)Cc2ccc(cc2)C3CC3)c4ccc(nn4)C
    l    		 1-[(2R)-4-(6-chloropyridazin-3-yl)-2-methylpiperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one
    42774
    Y94    		 1 C24 H25 N3 O2 InChI=1S/C24H25N3O2/c1-4-
    14-25-24(29)27-19-13-12-1
    6(2)22(15-19)23(28)26-17(
    3)20-11-7-9-18-8-5-6-10-2
    1(18)20/h4-13,15,17H,1,14
    H2,2-3H3,(H,26,28)(H2,25,
    27,29)/t17-/m1/s1;
    UPLVMSAQDITPGI-QGZVFWFLSA-N    		 Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)N
    C(=O)NCC=C; C[CH](NC(=O)c1cc(NC(=O)NCC=C
    )ccc1C)c2cccc3ccccc23; Cc1ccc(cc1C(=O)NC
    (C)c2cccc3c2cccc3)NC(=O)NCC=C; C[C@@H](N
    C(=O)c1cc(NC(=O)NCC=C)ccc1C)c2cccc3ccccc
    23; O=C(Nc1ccc(C)c(c1)C(NC(C)c2cccc3c2cc
    cc3)=O)NC\C=C    		 2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide
    42775
    Y95
    CHEMBL5197139    		 1 C22 H22 N4 O3 InChI=1S/C22H22N4O3/c1-13
    -10-11-16(25-22(29)26-21(
    23)28)12-19(13)20(27)24-1
    4(2)17-9-5-7-15-6-3-4-8-1
    8(15)17/h3-12,14H,1-2H3,(
    H,24,27)(H4,23,25,26,28,2
    9)/t14-/m1/s1;
    SIBDGNTYRQIIGV-CQSZACIVSA-N    		 Cc1ccc(cc1C(=O)N[C@H](C)c2cccc3c2cccc3)N
    C(=O)NC(=O)N; C[CH](NC(=O)c1cc(NC(=O)NC(
    N)=O)ccc1C)c2cccc3ccccc23; C[C@@H](NC(=O
    )c1cc(NC(=O)NC(N)=O)ccc1C)c2cccc3ccccc23
    ; Cc1ccc(cc1C(=O)NC(C)c2cccc3c2cccc3)NC(
    =O)NC(=O)N; O=C(NC(Nc1ccc(c(c1)C(NC(C)c2
    cccc3c2cccc3)=O)C)=O)N    		 5-[(carbamoylcarbamoyl)amino]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
    42776
    Y96    		 2 C21 H20 N2 O2 InChI=1S/C21H20N2O2/c1-14
    -10-11-16(13-22-25)12-20(
    14)21(24)23-15(2)18-9-5-7
    -17-6-3-4-8-19(17)18/h3-1
    3,15,25H,1-2H3,(H,23,24)/
    b22-13+/t15-/m1/s1;
    UTAGJMUNTWRPTE-IKMPRTQCSA-N    		 O=C(c1c(ccc(\C=N\O)c1)C)NC(C)c2cccc3c2cc
    cc3; C[C@@H](NC(=O)c1cc(ccc1C)\C=N\O)c2c
    ccc3ccccc23; Cc1ccc(cc1C(=O)NC(C)c2cccc3
    c2cccc3)C=NO; Cc1ccc(cc1C(=O)N[C@H](C)c2
    cccc3c2cccc3)/C=N/O; C[CH](NC(=O)c1cc(cc
    c1C)C=NO)c2cccc3ccccc23    		 5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
    42777
    Y97
    CHEMBL5183892    		 2 C28 H34 N4 O2 S InChI=1S/C28H34N4O2S/c1-1
    8-6-7-22(32-24-14-29-15-2
    4)13-26(18)28(33)31-19(2)
    20-4-3-5-21(12-20)27-9-8-
    25(35-27)16-30-23-10-11-3
    4-17-23/h3-9,12-13,19,23-
    24,29-30,32H,10-11,14-17H
    2,1-2H3,(H,31,33)/t19-,23
    -/m1/s1;
    JZRRCGQQCZGHEA-AUSIDOKSSA-N    		 C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3
    )c4sc(CN[CH]5CCOC5)cc4; Cc1ccc(cc1C(=O)N
    [C@H](C)c2cccc(c2)c3ccc(s3)CN[C@@H]4CCOC
    4)NC5CNC5; Cc1ccc(cc1C(=O)NC(C)c2cccc(c2
    )c3ccc(s3)CNC4CCOC4)NC5CNC5; C[C@@H](NC(
    =O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN[
    C@@H]5CCOC5)cc4    		 5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
    42778
    Y99    		 1 C20 H20 F3 N5 O InChI=1S/C20H20F3N5O/c1-1
    4(20(21,22)23)16-4-2-15(3
    -5-16)12-19(29)28-10-8-27
    (9-11-28)18-7-6-17(13-24)
    25-26-18/h2-7,14H,8-12H2,
    1H3/t14-/m0/s1;
    VYMLCXOMLAPNOR-AWEZNQCLSA-N    		 O=C(Cc1ccc(cc1)C(C)C(F)(F)F)N1CCN(CC1)c1
    ccc(C#N)nn1; C[CH](c1ccc(CC(=O)N2CCN(CC2
    )c3ccc(nn3)C#N)cc1)C(F)(F)F; C[C@@H](c1c
    cc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1)C(F
    )(F)F; C[C@@H](c1ccc(cc1)CC(=O)N2CCN(CC2
    )c3ccc(nn3)C#N)C(F)(F)F; CC(c1ccc(cc1)CC
    (=O)N2CCN(CC2)c3ccc(nn3)C#N)C(F)(F)F    		 6-[4-({4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
    42779
    Y9A
    ZINC000004999773    		 2 C16 H17 N5 O InChI=1S/C16H17N5O/c1-12-
    5-7-13(8-6-12)11-22-15-4-
    2-3-14(9-15)10-17-16-18-2
    0-21-19-16/h2-9H,10-11H2,
    1H3,(H2,17,18,19,20,21);
    HREJSYOOKBBZAB-UHFFFAOYSA-N    		 Cc1ccc(COc2cccc(CNc3[nH]nnn3)c2)cc1; Cc1
    ccc(cc1)COc2cccc(c2)CNc3[nH]nnn3    		 ~{N}-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-1~{H}-1,2,3,4-tetrazol-5-amine
    42780
    Y9B
    CHEMBL4105330
    ZINC000584905754    		 1 C15 H7 F4 N3 O2 S InChI=1S/C15H7F4N3O2S/c16
    -8-7(6-4-2-1-3-5-6)9(17)1
    1(19)12(10(8)18)20-14(23)
    13-15(24)22-25-21-13/h1-5
    H,(H,20,23)(H,22,24);
    UCKLLJALHASQDA-UHFFFAOYSA-N    		 Oc1nsnc1C(=O)Nc2c(F)c(F)c(c(F)c2F)c3cccc
    c3; c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c(
    nsn3)O)F)F    		 4-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,5-thiadiazole-3-carboxamide
    42781
    Y9D    		 6 C36 H45 N7 O3 InChI=1S/C36H45N7O3/c1-6-
    24-19-26-32(33(45-8-3)31(
    24)30-23(4)9-10-28-27(30)
    20-37-40-28)38-35(46-25-1
    1-15-41(5)16-12-25)39-34(
    26)42-17-13-36(14-18-42)2
    1-43(22-36)29(44)7-2/h6,9
    -10,19-20,25H,1,7-8,11-18
    ,21-22H2,2-5H3,(H,37,40);
    CHJQNPXKYWVVNA-UHFFFAOYSA-N    		 CCC(=O)N1CC2(C1)CCN(CC2)c3c4cc(c(c(c4nc(
    n3)OC5CCN(CC5)C)OCC)c6c(ccc7c6cn[nH]7)C)
    C=C; CCOc1c2nc(OC3CCN(C)CC3)nc(N4CCC5(CC
    4)CN(C5)C(=O)CC)c2cc(C=C)c1c6c(C)ccc7[nH
    ]ncc67    		 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
    42782
    Y9E
    CHEMBL16281
    ZINC000001845776    		 1 C10 H10 O3 InChI=1S/C10H10O3/c11-9(1
    0(12)13)7-6-8-4-2-1-3-5-8
    /h1-5H,6-7H2,(H,12,13);
    PPKAIMDMNWBOKN-UHFFFAOYSA-N    		 O=C(O)C(=O)CCc1ccccc1; OC(=O)C(=O)CCc1cc
    ccc1; c1ccc(cc1)CCC(=O)C(=O)O    		 2-oxo-4-phenylbutanoic acid
    42783
    Y9G    		 2 C12 H11 F N2 O5 S InChI=1S/C12H11FN2O5S/c13
    -21(19,20)5-4-14-9-3-1-2-
    7-10(9)15-6-8(11(7)16)12(
    17)18/h1-3,6,14H,4-5H2,(H
    ,15,16)(H,17,18);
    IOSKNPKLXSTGAI-UHFFFAOYSA-N    		 OC(=O)C1=CNc2c(NCC[S](F)(=O)=O)cccc2C1=O
    ; c1cc2c(c(c1)NCCS(=O)(=O)F)NC=C(C2=O)C(
    =O)O; FS(=O)(=O)CCNc1cccc2c1NC=C(C2=O)C(
    =O)O    		 8-{[2-(fluorosulfonyl)ethyl]amino}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    42784
    Y9H
    CHEMBL3546238
    ZINC000096923150    		 23 C17 H19 F N4 InChI=1S/C17H19FN4/c18-9-
    5-13-6-10-21(11-7-13)16-8
    -12-22-15-4-2-1-3-14(15)1
    9-17(22)20-16/h1-4,8,12-1
    3H,5-7,9-11H2;
    DWSFKWXDRBTTCG-UHFFFAOYSA-N    		 FCCC1CCN(CC1)c2ccn3c(n2)nc4ccccc34; c1cc
    c2c(c1)nc3n2ccc(n3)N4CCC(CC4)CCF; FCCC1C
    CN(CC1)c1nc2nc3ccccc3n2cc1    		 (5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole
    42785
    Y9J    		 1 C23 H34 O5 InChI=1S/C23H34O5/c1-2-3-
    4-7-17(24)9-10-18-19-11-1
    5-6-5-8-22(28-14-23(26)27
    )20(15)12-16(19)13-21(18)
    25/h5-6,8,16-19,21,24-25H
    ,2-4,7,9-14H2,1H3,(H,26,2
    7)/t16-,17-,18+,19-,21+/m
    0/s1;
    PAJMKGZZBBTTOY-ZFORQUDYSA-N    		 CCCCCC(CCC1C2Cc3cccc(c3CC2CC1O)OCC(=O)O)
    O; CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@@H]2
    Cc3c(C[C@H]12)cccc3OCC(O)=O; CCCCC[C@@H]
    (CC[C@@H]1[C@H]2Cc3cccc(c3C[C@H]2C[C@H]1
    O)OCC(=O)O)O; CCCCC[CH](O)CC[CH]1[CH](O)
    C[CH]2Cc3c(C[CH]12)cccc3OCC(O)=O    		 2-[[(1~{R},2~{R},3~{a}~{S},9~{a}~{S})-2-oxidanyl-1-[(3~{S})-3-oxidanyloctyl]-2,3,3~{a},4,9,9~{a}-hexahydro-1~{H}-cyclopenta[g]naphthalen-5-yl]oxy]ethanoic acid
    42786
    Y9K    		 1 C48 H51 N9 O16 P2 InChI=1S/C48H51N9O16P2/c1
    -24-15-32-33(16-25(24)2)5
    7-37(60)18-31(28-13-11-27
    (12-14-28)30-10-6-9-29(17
    -30)26-7-4-3-5-8-26)48(57
    )45(53-47(65)54-46(48)64)
    55(32)19-34(58)39(61)35(5
    9)20-70-74(66,67)73-75(68
    ,69)71-21-36-40(62)41(63)
    44(72-36)56-23-52-38-42(4
    9)50-22-51-43(38)56/h3-17
    ,22-23,31,34-37,39-41,44,
    58-63H,18-21H2,1-2H3,(H,6
    6,67)(H,68,69)(H2,49,50,5
    1)(H,54,64,65)/t31-,34-,3
    5+,36+,37+,39-,40+,41+,44
    +,48-/m0/s1;
    KCNKLMOUYDWXNC-ZPVZEHDYSA-N    		 Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2
    CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n
    6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)c9cccc
    (c9)c1ccccc1)O; Cc1cc2c(cc1C)N3[C@@H](C[
    C@H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@@
    H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C
    @H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O
    )O)O)c8ccc(cc8)c9cccc(c9)c1ccccc1)O; Cc1
    cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O
    [P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4c
    nc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C
    [CH](O)N7c2cc1C)c8ccc(cc8)c9cccc(c9)c%10
    ccccc%10; Cc1cc2N(C[C@H](O)[C@H](O)[C@H]
    (O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]
    ([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=NC
    (=O)NC(=O)[C@]67[C@@H](C[C@@H](O)N7c2cc1
    C)c8ccc(cc8)c9cccc(c9)c%10ccccc%10; Cc1c
    c2c(cc1C)N1C(O)CC(c3ccc(cc3)c3cccc(c3)c3
    ccccc3)C11C(=O)NC(=O)N=C1N2CC(O)C(O)C(O)
    COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc
    32)C(O)C1O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-([1~1~,2~1~:2~3~,3~1~-terphenyl]-1~4~-yl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
    42787
    Y9M    		 6 C38 H56 F N5 O7 InChI=1S/C38H56FN5O7/c1-2
    4(27-18-14-11-15-19-27)30
    (42-35(48)31(38(6,7)50)43
    -33(46)28(39)22-37(3,4)5)
    34(47)40-25(2)32(45)41-29
    (20-21-51-9)36(49)44(8)23
    -26-16-12-10-13-17-26/h10
    -19,24-25,28-31,50H,20-23
    H2,1-9H3,(H,40,47)(H,41,4
    5)(H,42,48)(H,43,46)/t24-
    ,25+,28-,29-,30-,31+/m0/s
    1;
    OULWYQHHPPQJBM-AZWKTQJSSA-N    		 C[C@@H](c1ccccc1)[C@@H](C(=O)N[C@H](C)C(
    =O)N[C@@H](CCOC)C(=O)N(C)Cc2ccccc2)NC(=O
    )[C@H](C(C)(C)O)NC(=O)[C@H](CC(C)(C)C)F;
    CC(c1ccccc1)C(C(=O)NC(C)C(=O)NC(CCOC)C(
    =O)N(C)Cc2ccccc2)NC(=O)C(C(C)(C)O)NC(=O)
    C(CC(C)(C)C)F; COCC[C@H](NC(=O)[C@@H](C)
    NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](F
    )CC(C)(C)C)C(C)(C)O)[C@@H](C)c1ccccc1)C(
    =O)N(C)Cc2ccccc2; CN(Cc1ccccc1)C(=O)C(CC
    OC)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(F)C
    C(C)(C)C)C(C)(C)O)C(C)c1ccccc1; COCC[CH]
    (NC(=O)[CH](C)NC(=O)[CH](NC(=O)[CH](NC(=
    O)[CH](F)CC(C)(C)C)C(C)(C)O)[CH](C)c1ccc
    cc1)C(=O)N(C)Cc2ccccc2    		 N-[(2S)-2-fluoro-4,4-dimethylpentanoyl]-3-hydroxy-L-valyl-(betaS)-beta-methyl-L-phenylalanyl-D-alanyl-N-benzyl-N,O-dimethyl-L-homoserinamide
    42788
    Y9N    		 2 C38 H40 F2 N6 O5 S InChI=1S/C38H40F2N6O5S/c1
    -24(2)22-46(52(49,50)32-1
    1-9-31(51-4)10-12-32)23-3
    6(47)35(18-26-16-29(39)20
    -30(40)17-26)43-37(48)27-
    8-7-25(3)34(19-27)45-38-4
    2-15-13-33(44-38)28-6-5-1
    4-41-21-28/h5-17,19-21,24
    ,35-36,47H,18,22-23H2,1-4
    H3,(H,43,48)(H,42,44,45)/
    t35-,36+/m0/s1;
    PNZPHOMXHONUJG-MPQUPPDSSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4
    nccc(n4)c5cccnc5)c3; Cc1ccc(cc1Nc2nccc(n
    2)c3cccnc3)C(=O)NC(Cc4cc(cc(c4)F)F)C(CN(
    CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O; COc1ccc(
    cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](
    Cc2cc(F)cc(F)c2)NC(=O)c3ccc(C)c(Nc4nccc(
    n4)c5cccnc5)c3; COc1ccc(cc1)S(=O)(=O)N(C
    C(C)C)CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(
    Nc2nc(ccn2)c2cccnc2)c(C)cc1; Cc1ccc(cc1N
    c2nccc(n2)c3cccnc3)C(=O)N[C@@H](Cc4cc(cc
    (c4)F)F)[C@@H](CN(CC(C)C)S(=O)(=O)c5ccc(
    cc5)OC)O    		 N-{(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]butan-2-yl}-4-methyl-3-{[(4M)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
    42789
    Y9P
    CHEMBL4867912    		 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-/m1/s1;
    VEVITSUXBQZDFS-ZCFIWIBFSA-N    		 CN1C(=O)C(=C(C=N1)NC2CCNC2)Cl; CN1N=CC(=
    C(Cl)C1=O)N[C@@H]2CCNC2; CN1N=CC(=C(Cl)C
    1=O)N[CH]2CCNC2; CN1C(=O)C(=C(C=N1)N[C@@
    H]2CCNC2)Cl    		 4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one
    42790
    Y9Q    		 1 C25 H29 N3 O3 InChI=1S/C25H29N3O3/c1-19
    (2)28(15-9-10-16-31-18-23
    (29)30)22-17-26-24(20-11-
    5-3-6-12-20)25(27-22)21-1
    3-7-4-8-14-21/h3-8,11-14,
    17,19H,9-10,15-16,18H2,1-
    2H3,(H,29,30);
    OJQMKCBWYCWFPU-UHFFFAOYSA-N    		 CC(C)N(CCCCOCC(=O)O)c1cnc(c(n1)c2ccccc2)
    c3ccccc3; CC(C)N(CCCCOCC(O)=O)c1cnc(c2cc
    ccc2)c(n1)c3ccccc3    		 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-yl-amino]butoxy]ethanoic acid
    42791
    Y9R    		 2 C37 H41 N7 O4 S InChI=1S/C37H41N7O4S/c1-2
    5(2)23-44(49(47,48)31-15-
    13-30(38)14-16-31)24-35(4
    5)34(20-27-8-5-4-6-9-27)4
    1-36(46)28-12-11-26(3)33(
    21-28)43-37-40-19-17-32(4
    2-37)29-10-7-18-39-22-29/
    h4-19,21-22,25,34-35,45H,
    20,23-24,38H2,1-3H3,(H,41
    ,46)(H,40,42,43)/t34-,35+
    /m0/s1;
    RKIVUCDKNNHGHG-OIDHKYIRSA-N    		 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)N[C@@
    H](Cc4ccccc4)[C@@H](CN(CC(C)C)S(=O)(=O)c
    5ccc(cc5)N)O; Cc1ccc(cc1Nc2nccc(n2)c3ccc
    nc3)C(=O)NC(Cc4ccccc4)C(CN(CC(C)C)S(=O)(
    =O)c5ccc(cc5)N)O; Nc1ccc(cc1)S(=O)(=O)N(
    CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)c1cc(Nc2nc
    (ccn2)c2cccnc2)c(C)cc1; CC(C)CN(C[C@@H](
    O)[C@H](Cc1ccccc1)NC(=O)c2ccc(C)c(Nc3ncc
    c(n3)c4cccnc4)c2)[S](=O)(=O)c5ccc(N)cc5;
    CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2
    ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)[S](=O)(=
    O)c5ccc(N)cc5    		 N-{(2S,3R)-4-[(4-aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-4-methyl-3-{[(4P)-4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzamide
    42792
    Y9T    		 4 C22 H25 F3 N4 O3 InChI=1S/C22H25F3N4O3/c1-
    20(2,31)8-9-29-12-13-10-1
    7(14(21(3,4)32)11-16(13)2
    8-29)27-19(30)15-6-5-7-18
    (26-15)22(23,24)25/h5-7,1
    0-12,31-32H,8-9H2,1-4H3,(
    H,27,30);
    NWFPCWIBSBZRGV-UHFFFAOYSA-N    		 CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(n3)C(F)(F
    )F)c(cc2n1)C(C)(C)O; FC(F)(F)c1cccc(n1)C
    (=O)Nc1cc2cn(nc2cc1C(C)(C)O)CCC(C)(C)O;
    CC(C)(CCn1cc2cc(c(cc2n1)C(C)(C)O)NC(=O)c
    3cccc(n3)C(F)(F)F)O    		 N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
    42793
    Y9W    		 21 C17 H13 N3 O S InChI=1S/C17H13N3OS/c1-18
    -16-9-6-12(11-19-16)4-2-3
    -5-17-20-14-8-7-13(21)10-
    15(14)22-17/h3,5-11,21H,1
    H3,(H,18,19)/b5-3+;
    SNWJZYJBIVWGKZ-HWKANZROSA-N    		 CNc1ccc(cn1)C#CC=Cc2sc3cc(O)ccc3n2; CNc1
    ccc(cn1)C#C/C=C/c2sc3cc(O)ccc3n2; CNc1cc
    c(cn1)C#C/C=C/c2nc3ccc(cc3s2)O; CNc1ccc(
    cn1)C#CC=Cc2nc3ccc(cc3s2)O    		 2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
    42794
    Y9X
    CHEMBL5270232    		 4 C27 H30 N6 O2 InChI=1S/C27H30N6O2/c1-4-
    8-19-16-20(22-9-6-7-10-23
    (22)26-30-32-33-31-26)17-
    24(25(19)35-15-5-2)29-27(
    34)28-21-13-11-18(3)12-14
    -21/h6-7,9-14,16-17H,4-5,
    8,15H2,1-3H3,(H2,28,29,34
    )(H,30,31,32,33);
    UCPMUXOPKQHTIZ-UHFFFAOYSA-N    		 CCCOc1c(CCC)cc(cc1NC(=O)Nc2ccc(C)cc2)c3c
    cccc3c4[nH]nnn4; CCCc1cc(cc(c1OCCC)NC(=O
    )Nc2ccc(cc2)C)c3ccccc3c4[nH]nnn4; Cc1ccc
    (cc1)NC(=O)Nc1cc(cc(CCC)c1OCCC)c1ccccc1c
    1nnn[NH]1    		 N-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea
    42795
    Y9Y
    ZINC000000156947    		 4 C12 H15 N O8 InChI=1S/C12H15NO8/c14-5-
    8-9(15)10(16)11(17)12(21-
    8)20-7-3-1-6(2-4-7)13(18)
    19/h1-4,8-12,14-17H,5H2/t
    8-,9+,10+,11-,12+/m0/s1;
    IFBHRQDFSNCLOZ-MTVMDMGHSA-N    		 c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@@H
    ]([C@@H]([C@@H](O2)CO)O)O)O; OC[C@@H]1O[
    C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[
    C@H](O)[C@@H]1O; c1cc(ccc1[N+](=O)[O-])O
    C2C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH](Oc2c
    cc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O    		 paranitrophenyl-alpha-L-galactopyranoside;
    (2~{S},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
    42796
    Y9Z
    ZINC000098209631    		 1 C14 H22 N6 O12 P2 InChI=1S/C14H22N6O12P2/c1
    -6(21)16-2-3-29-33(25,26)
    32-34(27,28)30-4-7-9(22)1
    0(23)13(31-7)20-5-17-8-11
    (20)18-14(15)19-12(8)24/h
    5,7,9-10,13,22-23H,2-4H2,
    1H3,(H,16,21)(H,25,26)(H,
    27,28)(H3,15,18,19,24)/t7
    -,9-,10-,13-/m1/s1;
    TYLRZOMDDNITEE-QYVSTXNMSA-N    		 CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[CH]1O[
    CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N;
    CC(=O)NCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O
    )O; CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC
    (=Nc23)N; O=P(OCCNC(=O)C)(O)OP(=O)(O)OCC
    3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O; CC(=O)N
    CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c
    2N=C(NC3=O)N)O)O    		 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
    42797
    YA1
    CHEMBL3264166
    ZINC000098209632    		 2 C31 H52 O3 InChI=1S/C31H52O3/c1-7-8-
    10-24(16-18-30(4,5)34)21(
    2)26-14-15-27-25(11-9-17-
    31(26,27)6)13-12-23-19-28
    (32)22(3)29(33)20-23/h12-
    13,21,24,26-29,32-34H,3,7
    -11,14-20H2,1-2,4-6H3/b25
    -13+/t21-,24-,26-,27+,28-
    ,29-,31-/m1/s1;
    RSXHMKSDJHHTDU-PJSVQGINSA-N    		 CCCCC(CCC(C)(C)O)C(C)C1CCC2C1(CCCC2=CC=C
    3CC(C(=C)C(C3)O)O)C; OC3C(=C)\C(O)C/C(=C
    \C=C1/CCCC2(C)C(C(C)C(CCCC)CCC(O)(C)C)CC
    C12)C3; CCCC[CH](CCC(C)(C)O)[CH](C)[CH]1
    CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[C
    H](O)C3; CCCC[C@H](CCC(C)(C)O)[C@@H](C)[
    C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H
    ](C(=C)[C@@H](C3)O)O)C; CCCC[C@H](CCC(C)
    (C)O)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12
    C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3    		 (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    42798
    YA2
    CHEMBL3264168
    ZINC000098209633    		 1 C32 H54 O3 InChI=1S/C32H54O3/c1-7-10
    -12-26(21-32(35,8-2)9-3)2
    2(4)27-16-17-28-25(13-11-
    18-31(27,28)6)15-14-24-19
    -29(33)23(5)30(34)20-24/h
    14-15,22,26-30,33-35H,5,7
    -13,16-21H2,1-4,6H3/b25-1
    5+/t22-,26-,27-,28+,29-,3
    0-,31-/m1/s1;
    OILLQCLQUXHGBN-ZVBNMKQKSA-N    		 CCCCC(CC(CC)(CC)O)C(C)C1CCC2C1(CCCC2=CC=
    C3CC(C(=C)C(C3)O)O)C; CCCC[C@H](CC(CC)(C
    C)O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/
    C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C; CC
    CC[C@H](CC(O)(CC)CC)[C@@H](C)[C@H]1CC[C@
    H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[
    C@H](O)C3; OC3C(=C)\C(O)C/C(=C\C=C1/CCCC
    2(C)C(C(C)C(CCCC)CC(O)(CC)CC)CCC12)C3; C
    CCC[CH](CC(O)(CC)CC)[CH](C)[CH]1CC[CH]2C
    (CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3    		 (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    42799
    YA3    		 1 C41 H41 Cl N12 O6 S InChI=1S/C41H41ClN12O6S/c
    1-21-22(2)61-41-34(21)36(
    24-9-11-25(42)12-10-24)46
    -29(37-50-48-23(3)53(37)4
    1)17-32(56)45-18-26-20-52
    (51-49-26)16-5-4-15-43-33
    (57)19-44-28-8-6-7-27-35(
    28)40(60)54(39(27)59)30-1
    3-14-31(55)47-38(30)58/h6
    -12,20,29-30,44H,4-5,13-1
    9H2,1-3H3,(H,43,57)(H,45,
    56)(H,47,55,58)/t29-,30?/
    m0/s1;
    RXKCXGDDGPGXLS-UFXYQILXSA-N    		 Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)N
    Cc4cn(nn4)CCCCNC(=O)CNc5cccc6c5C(=O)N(C6
    =O)C7CCC(=O)NC7=O)c8ccc(cc8)Cl)C; Cc1sc2
    n3c(C)nnc3[CH](CC(=O)NCc4cn(CCCCNC(=O)CN
    c5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn
    4)N=C(c8ccc(Cl)cc8)c2c1C; Cc8c(C)c7C(c1c
    cc(Cl)cc1)=NC(CC(=O)NCc5cn(CCCCNC(CNc2cc
    cc3c2C(N(C3=O)C4C(NC(CC4)=O)=O)=O)=O)nn5
    )c6nnc(n6c7s8)C; Cc1c(sc-2c1C(=NC(c3n2c(
    nn3)C)CC(=O)NCc4cn(nn4)CCCCNC(=O)CNc5ccc
    c6c5C(=O)N(C6=O)C7CCC(=O)NC7=O)c8ccc(cc8
    )Cl)C; Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4c
    n(CCCCNC(=O)CNc5cccc6C(=O)N(C7CCC(=O)NC7
    =O)C(=O)c56)nn4)N=C(c8ccc(Cl)cc8)c2c1C    		 2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H-1,2,3-triazol-4-yl)methyl)acetamide
    42800
    YA4    		 1 C5 H11 O6 P S InChI=1S/C5H11O6PS/c6-3-1
    -10-4(5(3)7)2-11-12(8,9)1
    3/h3-7H,1-2H2,(H2,8,9,13)
    /t3-,4+,5-/m0/s1;
    HBCHIJUQXWEATM-LMVFSUKVSA-N    		 C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)S)O)O
    ; O[CH]1CO[CH](CO[P](O)(S)=O)[CH]1O; O[C
    @H]1CO[C@H](CO[P](O)(S)=O)[C@H]1O; C1C(C
    (C(O1)COP(=O)(O)S)O)O    		 [(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphinic acid
    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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