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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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    48801 YV8 1 C25 H28 F N3 O6 S InChI=1S/C25H28FN3O6S/c1-
    14(29-12-17(5-4-10-27)35-
    25(29)32)18-6-3-7-19-21(2
    3(24(30)31)28-22(18)19)15
    -8-9-16(20(26)11-15)13-36
    (2,33)34/h3,6-9,11,14,17,
    28H,4-5,10,12-13,27H2,1-2
    H3,(H,30,31)/t14-,17-/m0/
    s1;
    QAHBWVAOQZLFQE-YOEHRIQHSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(
    =O)C)C(=O)O)N4CC(OC4=O)CCCN; C[C@@H](c1c
    ccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C
    (=O)O)N4C[C@@H](OC4=O)CCCN; C[CH](N1C[CH
    ](CCCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4c
    cc(C[S](C)(=O)=O)c(F)c4; C[C@H](N1C[C@H]
    (CCCN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4cc
    c(C[S](C)(=O)=O)c(F)c4    		 7-[(1~{S})-1-[(5~{S})-5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    48802 YVA 2 C28 H35 N3 O5 InChI=1S/C28H35N3O5/c1-3-
    19-5-7-20(8-6-19)11-13-25
    (32)31-24(17-21-9-10-21)2
    8(35)30-23(12-14-26(33)36
    -4-2)18-22-15-16-29-27(22
    )34/h1,5-8,11,13,21-24H,4
    ,9-10,12,14-18H2,2H3,(H,2
    9,34)(H,30,35)(H,31,32)/b
    13-11+/t22-,23+,24-/m0/s1;
    JMWBRPAKKKBHFQ-NQRMBFEXSA-N    		 CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](
    CC2CC2)NC(=O)C=Cc3ccc(cc3)C#C; C#Cc1ccc(
    cc1)/C=C/C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1
    =O)CCC(=O)OCC; CCOC(=O)CCC(CC1CCNC1=O)NC
    (=O)C(CC2CC2)NC(=O)C=Cc3ccc(cc3)C#C; CCO
    C(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]
    (CC2CC2)NC(=O)\C=C\c3ccc(cc3)C#C; CCOC(=
    O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC
    2CC2)NC(=O)/C=C/c3ccc(cc3)C#C    		 ethyl (4R)-4-({3-cyclopropyl-N-[(2E)-3-(4-ethynylphenyl)prop-2-enoyl]-L-alanyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
    48803 YVB 2 C23 H21 N5 O2 InChI=1S/C23H21N5O2/c1-12
    -9-17(24)19(10-13(12)2)27
    -23(30)15-6-3-5-14(11-15)
    22-26-18-8-4-7-16(21(25)2
    9)20(18)28-22/h3-11H,24H2
    ,1-2H3,(H2,25,29)(H,26,28
    )(H,27,30);
    HJDGBHNQHCFQSJ-UHFFFAOYSA-N    		 Cc1cc(c(cc1C)NC(=O)c2cccc(c2)c3[nH]c4ccc
    c(c4n3)C(=O)N)N; Cc1cc(N)c(NC(=O)c2cccc(
    c2)c3[nH]c4cccc(C(N)=O)c4n3)cc1C; Cc1cc(
    NC(=O)c2cccc(c2)c2nc3c(cccc3[NH]2)C(N)=O
    )c(N)cc1C    		 (2P)-2-{3-[(2-amino-4,5-dimethylphenyl)carbamoyl]phenyl}-1H-benzimidazole-4-carboxamide
    48804 YVC 1 C25 H27 F N4 O7 S InChI=1S/C25H27FN4O7S/c1-
    13(30-11-16(37-25(30)34)1
    0-28-20(31)9-27)17-4-3-5-
    18-21(23(24(32)33)29-22(1
    7)18)14-6-7-15(19(26)8-14
    )12-38(2,35)36/h3-8,13,16
    ,29H,9-12,27H2,1-2H3,(H,2
    8,31)(H,32,33)/t13-,16-/m
    0/s1;
    JYIGXYMZIQXLDD-BBRMVZONSA-N    		 C[C@H](N1C[C@H](CNC(=O)CN)OC1=O)c2cccc3c
    2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)
    c4; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)
    F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CNC(=O)C
    N; C[CH](N1C[CH](CNC(=O)CN)OC1=O)c2cccc3
    c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F
    )c4; CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)C)C(=O)O)N4CC(OC4=O)CNC(=O)CN    		 7-[(1~{S})-1-[5-[(2-azanylethanoylamino)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    48805 YVD 2 C29 H36 F2 N4 O5 InChI=1S/C29H36F2N4O5/c1-
    2-40-26(36)12-11-23(17-20
    -13-14-33-27(20)37)34-29(
    39)25(16-19-5-9-22(31)10-
    6-19)35-28(38)24(32)15-18
    -3-7-21(30)8-4-18/h3-10,2
    0,23-25H,2,11-17,32H2,1H3
    ,(H,33,37)(H,34,39)(H,35,
    38)/t20-,23+,24+,25-/m0/s
    1;
    WOTTZMBQRDTTCI-KTJVCJKDSA-N    		 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccc(cc
    2)F)NC(=O)C(Cc3ccc(cc3)F)N; CCOC(=O)CC[C
    H](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2
    )NC(=O)[CH](N)Cc3ccc(F)cc3; Fc1ccc(cc1)C
    C(N)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(CC1CCNC
    1=O)CCC(=O)OCC; CCOC(=O)CC[C@H](C[C@@H]1
    CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[
    C@@H](Cc3ccc(cc3)F)N; CCOC(=O)CC[C@H](C[
    C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)N
    C(=O)[C@H](N)Cc3ccc(F)cc3    		 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
    48806 YVF 3 C20 H18 F3 N3 O3 S InChI=1S/C20H18F3N3O3S/c1
    -12-10-15(25-26(12)14-7-4
    -6-13(11-14)20(21,22)23)1
    7(27)24-19(2,18(28)29-3)1
    6-8-5-9-30-16/h4-11H,1-3H
    3,(H,24,27)/t19-/m0/s1;
    XCJKFSDARVULKK-IBGZPJMESA-N    		 Cc1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)NC(C)(c
    3cccs3)C(=O)OC; COC(=O)[C@@](C)(NC(=O)c1
    cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3; Cc
    1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)N[C@@](C)
    (c3cccs3)C(=O)OC; COC(=O)[C](C)(NC(=O)c1
    cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3; O=
    C(NC(C)(c1cccs1)C(=O)OC)c1cc(C)n(n1)c1cc
    (ccc1)C(F)(F)F    		 methyl (2R)-2-({(1M)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonyl}amino)-2-(thiophen-2-yl)propanoate
    48807 YVG 2 C29 H38 N4 O5 InChI=1S/C29H38N4O5/c1-2-
    38-26(34)14-13-23(19-22-1
    5-16-31-27(22)35)32-29(37
    )25(18-21-11-7-4-8-12-21)
    33-28(36)24(30)17-20-9-5-
    3-6-10-20/h3-12,22-25H,2,
    13-19,30H2,1H3,(H,31,35)(
    H,32,37)(H,33,36)/t22-,23
    +,24+,25-/m0/s1;
    OCJALNNRTNBTPO-LIONHTAISA-N    		 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2
    )NC(=O)C(Cc3ccccc3)N; CCOC(=O)CC[C@H](C[
    C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=
    O)[C@@H](Cc3ccccc3)N; CCOC(=O)CC[C@H](C[
    C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=
    O)[C@H](N)Cc3ccccc3; CCOC(=O)CC[CH](C[CH
    ]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH
    ](N)Cc3ccccc3; NC(Cc1ccccc1)C(=O)NC(Cc1c
    cccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC    		 D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    48808 YVH 1 C25 H26 F N5 O6 S InChI=1S/C25H26FN5O6S/c1-
    13(31-12-25(37-24(31)34)1
    0-30(11-25)23(27)28)16-4-
    3-5-17-19(21(22(32)33)29-
    20(16)17)14-6-7-15(18(26)
    8-14)9-38(2,35)36/h3-8,13
    ,29H,9-12H2,1-2H3,(H3,27,
    28)(H,32,33)/t13-/m0/s1;
    OACISRKPCCFFSQ-ZDUSSCGKSA-N    		 [H]/N=C(/N)\N1CC2(C1)CN(C(=O)O2)[C@@H](C
    )c3cccc4c3[nH]c(c4c5ccc(c(c5)F)CS(=O)(=O
    )C)C(=O)O; C[CH](N1CC2(CN(C2)C(N)=N)OC1=
    O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(
    =O)=O)c(F)c5; CC(c1cccc2c1[nH]c(c2c3ccc(
    c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CN(C5)C(
    =N)N)OC4=O; C[C@H](N1CC2(CN(C2)C(N)=N)OC
    1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C
    )(=O)=O)c(F)c5    		 7-[(1~{S})-1-(2-carbamimidoyl-6-oxidanylidene-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    48809 YVI 9 C8 H16 O2 S InChI=1S/C8H16O2S/c1-2-7(
    11)5-3-4-6-8(9)10/h7,11H,
    2-6H2,1H3,(H,9,10)/t7-/m0
    /s1;
    LABZAONVGARYLS-ZETCQYMHSA-N    		 CC[C@H](S)CCCCC(O)=O; CC[CH](S)CCCCC(O)=
    O; CCC(CCCCC(=O)O)S; CC[C@@H](CCCCC(=O)O
    )S; OC(=O)CCCCC(S)CC    		 6-THIOOCTANOIC ACID;
    6-sulfanyloctanoic acid
    48810 YVJ 2 C29 H37 F N4 O5 InChI=1S/C29H37FN4O5/c1-2
    -39-26(35)13-12-23(18-21-
    14-15-32-27(21)36)33-29(3
    8)25(17-19-6-4-3-5-7-19)3
    4-28(37)24(31)16-20-8-10-
    22(30)11-9-20/h3-11,21,23
    -25H,2,12-18,31H2,1H3,(H,
    32,36)(H,33,38)(H,34,37)/
    t21-,23+,24+,25-/m0/s1;
    NURFMZSCLLICCV-QVQNZMNRSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccc(cc3)F)
    N; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccc
    cc2)NC(=O)C(Cc3ccc(cc3)F)N; Fc1ccc(cc1)C
    C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O
    )CCC(=O)OCC; CCOC(=O)CC[CH](C[CH]1CCNC1=
    O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](N)Cc3c
    cc(F)cc3; CCOC(=O)CC[C@H](C[C@@H]1CCNC1=
    O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc
    3ccc(F)cc3    		 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    48811 YVK 4 C30 H34 N4 O3 InChI=1S/C30H34N4O3/c1-19
    -29(20(2)37-32-19)21-12-1
    7-26-25(18-21)31-30(34(26
    )23-13-15-24(36-3)16-14-2
    3)27-10-7-11-28(35)33(27)
    22-8-5-4-6-9-22/h4-6,8-9,
    12,17-18,23-24,27H,7,10-1
    1,13-16H2,1-3H3/t23-,24+,
    27-/m0/s1;
    YQBUUWAEHZBNID-XFAFFCHDSA-N    		 Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3c3ccccc3)
    n(C3CCC(OC)CC3)c2cc1; Cc1c(c(on1)C)c2ccc
    3c(c2)nc(n3C4CCC(CC4)OC)[C@@H]5CCCC(=O)N
    5c6ccccc6; CO[CH]1CC[CH](CC1)n2c(nc3cc(c
    cc23)c4c(C)onc4C)[CH]5CCCC(=O)N5c6ccccc6
    ; Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C4CCC(CC4
    )OC)C5CCCC(=O)N5c6ccccc6; CO[C@@H]1CC[C@
    @H](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[C@@
    H]5CCCC(=O)N5c6ccccc6    		 (6S)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}-1-phenylpiperidin-2-one
    48812 YVM 2 C35 H43 F N4 O7 InChI=1S/C35H43FN4O7/c1-3
    -19-46-20-17-31(41)39-29(
    22-25-10-12-27(36)13-11-2
    5)35(45)40-30(21-24-8-6-5
    -7-9-24)34(44)38-28(14-15
    -32(42)47-4-2)23-26-16-18
    -37-33(26)43/h1,5-13,26,2
    8-30H,4,14-23H2,2H3,(H,37
    ,43)(H,38,44)(H,39,41)(H,
    40,45)/t26-,28+,29+,30-/m
    0/s1;
    AMUUPQIKCDYOIG-XQVPNCLKSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccc(cc3)F)
    NC(=O)CCOCC#C; CCOC(=O)CC[CH](C[CH]1CCNC
    1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](Cc3c
    cc(F)cc3)NC(=O)CCOCC#C; CCOC(=O)CC[C@H](
    C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC
    (=O)[C@@H](Cc3ccc(F)cc3)NC(=O)CCOCC#C; F
    c1ccc(cc1)CC(NC(=O)CCOCC#C)C(=O)NC(Cc1cc
    ccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC; CCOC
    (=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(
    =O)C(Cc3ccc(cc3)F)NC(=O)CCOCC#C    		 4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    48813 YVN
    ZINC000016052137    		 2 C21 H30 N5 O9 P InChI=1S/C21H30N5O9P/c1-9
    (2)17(21(31)25-12(18(23)2
    8)8-13(22)27)26-20(30)16-
    14(15(16)19(29)24-3)10-4-
    6-11(7-5-10)35-36(32,33)3
    4/h4-7,9,12,14-17H,8H2,1-
    3H3,(H2,22,27)(H2,23,28)(
    H,24,29)(H,25,31)(H,26,30
    )(H2,32,33,34)/t12-,14-,1
    5+,16+,17-/m0/s1;
    LVYNAUCEOQBVSW-RDDKANTKSA-N    		 O=C(N)CC(C(=O)N)NC(=O)C(NC(=O)C2C(C(=O)N
    C)C2c1ccc(OP(=O)(O)O)cc1)C(C)C; CNC(=O)[
    CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=
    O)N[CH](C(C)C)C(=O)N[CH](CC(N)=O)C(N)=O;
    CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N
    )NC(=O)[C@@H]1[C@H]([C@H]1C(=O)NC)c2ccc(
    cc2)OP(=O)(O)O; CC(C)C(C(=O)NC(CC(=O)N)C
    (=O)N)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=
    O)(O)O; CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(
    O[P](O)(O)=O)cc2)C(=O)N[C@@H](C(C)C)C(=O
    )N[C@@H](CC(N)=O)C(N)=O    		 N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-valyl-L-aspartamide
    48814 YVO 1 C26 H26 N4 O5 InChI=1S/C26H26N4O5/c1-13
    (30-12-26(35-25(30)34)9-1
    4(10-26)11-27)17-3-2-4-18
    -21(23(24(32)33)29-22(17)
    18)15-5-6-19-16(7-15)8-20
    (31)28-19/h2-7,13-14,29H,
    8-12,27H2,1H3,(H,28,31)(H
    ,32,33)/t13-,14-,26-/m0/s
    1;
    DKNKWPRCQALROS-SYMLIENRSA-N    		 C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c
    3[nH]c(C(O)=O)c4c5ccc6NC(=O)Cc6c5; CC(c1
    cccc2c1[nH]c(c2c3ccc4c(c3)CC(=O)N4)C(=O)
    O)N5CC6(CC(C6)CN)OC5=O; C[C@@H](c1cccc2c
    1[nH]c(c2c3ccc4c(c3)CC(=O)N4)C(=O)O)N5CC
    6(CC(C6)CN)OC5=O; C[C@H](N1C[C@@]2(C[C@H
    ](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5
    ccc6NC(=O)Cc6c5    		 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(2-oxidanylidene-1,3-dihydroindol-5-yl)-1~{H}-indole-2-carboxylic acid
    48815 YVP 2 C31 H40 N6 O5 InChI=1S/C31H40N6O5/c1-3-
    18-42-19-16-28(39)35-26(2
    0-23-11-6-4-7-12-23)29(40
    )37-27(21-24-13-8-5-9-14-
    24)30(41)36-25(22(2)38)15
    -10-17-34-31(32)33/h1,4-9
    ,11-14,25-27H,10,15-21H2,
    2H3,(H,35,39)(H,36,41)(H,
    37,40)(H4,32,33,34)/t25-,
    26+,27-/m0/s1;
    JNSZEVHYEISGKR-VJGNERBWSA-N    		 CC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(
    =O)C(Cc2ccccc2)NC(=O)CCOCC#C; CC(=O)[C@H
    ](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O
    )[C@@H](Cc2ccccc2)NC(=O)CCOCC#C; CC(=O)[
    CH](CCCNC(N)=N)NC(=O)[CH](Cc1ccccc1)NC(=
    O)[CH](Cc2ccccc2)NC(=O)CCOCC#C; [H]/N=C(
    /N)\NCCC[C@@H](C(=O)C)NC(=O)[C@H](Cc1ccc
    cc1)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCOCC#C
    ; CC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(Cc1
    ccccc1)NC(=O)CCOCC#C)Cc1ccccc1    		 N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide
    48816 YVQ
    CHEMBL1170126
    ZINC000053295725    		 1 C17 H12 N6 InChI=1S/C17H12N6/c1-2-4-
    14-12(3-1)13(7-18-14)16-8
    -20-17-9-19-15(10-23(16)1
    7)11-5-21-22-6-11/h1-10,1
    8H,(H,21,22);
    ZCWUDZOATSSBCE-UHFFFAOYSA-N    		 [nH]1cc(cn1)c2cn3c(cn2)ncc3c4c[nH]c5cccc
    c45; c1ccc2c(c1)c(c[nH]2)c3cnc4n3cc(nc4)
    c5c[nH]nc5; n1ncc(c1)c4ncc5ncc(c3c2ccccc
    2nc3)n5c4    		 3-(1H-INDOL-3-YL)-6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
    48817 YVR
    ZINC000003860819    		 4 C5 H8 O2 InChI=1S/C5H8O2/c1-4-2-3-
    5(6)7-4/h4H,2-3H2,1H3/t4-
    /m0/s1;
    GAEKPEKOJKCEMS-BYPYZUCNSA-N    		 C[CH]1CCC(=O)O1; C[C@H]1CCC(=O)O1; CC1CC
    C(=O)O1    		 gamma-Valerolactone
    48818 YVS
    CHEMBL5951069    		 1 C22 H20 F3 N5 O4 InChI=1S/C22H20F3N5O4/c23
    -22(24,25)34-17-4-1-13(2-
    5-17)12-33-21(32)30-10-15
    -8-29(9-16(15)11-30)20(31
    )14-3-6-18-19(7-14)27-28-
    26-18/h1-7,15-16H,8-12H2,
    (H,26,27,28);
    ACVHZRVJGDQWNB-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H
    ]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1; FC(F)(F)
    Oc1ccc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c
    4ccc5[nH]nnc5c4)cc1; c1cc(ccc1COC(=O)N2C
    [C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4)nn[n
    H]5)OC(F)(F)F; FC(F)(F)Oc1ccc(cc1)COC(=O
    )N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1; c1
    cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c
    (c4)nn[nH]5)OC(F)(F)F    		 [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    48819 YVU
    CHEMBL5613157    		 3 C20 H25 N7 O4 S InChI=1S/C20H25N7O4S/c21-
    17-14-18(25-10-24-17)27(1
    1-26-14)19-16(29)15(28)13
    (31-19)9-32-7-6-22-20(30)
    23-8-12-4-2-1-3-5-12/h1-5
    ,10-11,13,15-16,19,28-29H
    ,6-9H2,(H2,21,24,25)(H2,2
    2,23,30)/t13-,15-,16-,19-
    /m1/s1;
    UTFOOFWJWOBJJY-NVQRDWNXSA-N    		 c1ccc(cc1)CNC(=O)NCCSC[C@@H]2[C@H]([C@H]
    ([C@@H](O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n
    (cnc12)[CH]3O[CH](CSCCNC(=O)NCc4ccccc4)[
    CH](O)[CH]3O; Nc1ncnc2c1ncn2C1OC(CSCCNC(
    =O)NCc2ccccc2)C(O)C1O; c1ccc(cc1)CNC(=O)
    NCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)NCc4
    ccccc4)[C@@H](O)[C@H]3O    		 5'-S-[2-(benzylcarbamamido)ethyl]-5'-thioadenosine
    48820 YVV 6 C35 H44 N4 O7 InChI=1S/C35H44N4O7/c1-3-
    20-45-21-18-31(40)38-29(2
    2-25-11-7-5-8-12-25)35(44
    )39-30(23-26-13-9-6-10-14
    -26)34(43)37-28(15-16-32(
    41)46-4-2)24-27-17-19-36-
    33(27)42/h1,5-14,27-30H,4
    ,15-24H2,2H3,(H,36,42)(H,
    37,43)(H,38,40)(H,39,44)/
    t27-,28+,29+,30-/m0/s1;
    DFVBMNVNJFHZTI-KJHMZRPRSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccccc3)NC(
    =O)CCOCC#C; CCOC(=O)CCC(CC1CCNC1=O)NC(=O
    )C(Cc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)CCO
    CC#C; C#CCOCCC(=O)NC(Cc1ccccc1)C(=O)NC(C
    c1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC;
    CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](
    Cc2ccccc2)NC(=O)[CH](Cc3ccccc3)NC(=O)CCO
    CC#C    		 N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
    48821 YVW 1 C12 H13 N3 O InChI=1S/C12H13N3O/c16-12
    -7-13-11(6-14-12)10-5-8-3
    -1-2-4-9(8)15-10/h1-5,11,
    13,15H,6-7H2,(H,14,16)/t1
    1-/m0/s1;
    AKZZWJXICXKZDI-NSHDSACASA-N    		 c1ccc2c(c1)cc([nH]2)[C@@H]3CNC(=O)CN3; O
    =C1CN[C@@H](CN1)c2[nH]c3ccccc3c2; c1ccc2
    c(c1)cc([nH]2)C3CNC(=O)CN3; O=C1CN[CH](C
    N1)c2[nH]c3ccccc3c2    		 (5~{S})-5-(1~{H}-indol-2-yl)piperazin-2-one
    48822 YVY 2 C31 H39 N5 O6 InChI=1S/C31H39N5O6/c1-3-
    18-42-19-16-28(38)34-26(2
    0-23-11-6-4-7-12-23)29(39
    )36-27(21-24-13-8-5-9-14-
    24)30(40)35-25(22(2)37)15
    -10-17-33-31(32)41/h1,4-9
    ,11-14,25-27H,10,15-21H2,
    2H3,(H,34,38)(H,35,40)(H,
    36,39)(H3,32,33,41)/t25-,
    26+,27-/m0/s1;
    VYPOUUBVMAOAGP-VJGNERBWSA-N    		 CC(=O)C(CCCNC(=O)N)NC(=O)C(Cc1ccccc1)NC(
    =O)C(Cc2ccccc2)NC(=O)CCOCC#C; CC(=O)[C@H
    ](CCCNC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O
    )[C@@H](Cc2ccccc2)NC(=O)CCOCC#C; CC(=O)[
    C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC
    (=O)[C@@H](Cc2ccccc2)NC(=O)CCOCC#C; CC(=
    O)C(CCCNC(N)=O)NC(=O)C(NC(=O)C(Cc1ccccc1
    )NC(=O)CCOCC#C)Cc1ccccc1; CC(=O)[CH](CCC
    NC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](
    Cc2ccccc2)NC(=O)CCOCC#C    		 N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide
    48823 YVZ 0 C24 H37 F3 N4 O4 InChI=1S/C24H37F3N4O4/c1-
    7-13(10-12-8-9-28-18(12)3
    2)29-19(33)16-15-14(23(15
    ,5)6)11-31(16)20(34)17(22
    (2,3)4)30-21(35)24(25,26)
    27/h12-17H,7-11H2,1-6H3,(
    H,28,32)(H,29,33)(H,30,35
    )/t12-,13+,14-,15-,16-,17
    +/m0/s1;
    QIKPVUMAJHNNAL-FHULIHMCSA-N    		 CC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH
    ](CN2C(=O)[CH](NC(=O)C(F)(F)F)C(C)(C)C)C
    3(C)C; CCC(CC1CCNC1=O)NC(=O)C2C3C(C3(C)C
    )CN2C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F; CC[C
    @H](C[C@@H]1CCNC1=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)F; CC[C@H](C[C@@H]1CCNC1=O)NC(
    =O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC
    (=O)C(F)(F)F)C(C)(C)C)C3(C)C; CC1(C)C2C(
    C(=O)NC(CC3CCNC3=O)CC)N(CC21)C(=O)C(NC(=
    O)C(F)(F)F)C(C)(C)C    		 (1R,2S,5S)-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-N-{(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
    48824 YW0 4 C20 H27 N3 O4 InChI=1S/C20H27N3O4/c1-3-
    4-5-6-7-8-9-10-11-19(25)2
    1-17-12-14-18(15-13-17)23
    (16-24)22-20(26)27-2/h1,1
    2-16H,4-11H2,2H3,(H,21,25
    )(H,22,26);
    DVKLBCMFIZWEBE-UHFFFAOYSA-N    		 COC(=O)NN(C=O)c1ccc(cc1)NC(=O)CCCCCCCCC#
    C; COC(=O)NN(C=O)c1ccc(NC(=O)CCCCCCCCC#C
    )cc1; C#CCCCCCCCCC(=O)Nc1ccc(cc1)N(NC(=O
    )OC)C=O    		 methyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate
    48825 YW1
    CHEMBL5089900    		 2 C29 H32 N4 O4 InChI=1S/C29H32N4O4/c1-15
    -12-32(13-16(2)36-15)29(3
    5)20-7-8-22-23-9-21(26-17
    (3)31-37-18(26)4)10-24(28
    (30)34)27(23)33(25(22)11-
    20)14-19-5-6-19/h7-11,15-
    16,19H,5-6,12-14H2,1-4H3,
    (H2,30,34)/t15-,16+;
    JXLZXVRZRJJOGR-IYBDPMFKSA-N    		 C[CH]1CN(C[CH](C)O1)C(=O)c2ccc3c(c2)n(CC
    4CC4)c5c(cc(cc35)c6c(C)onc6C)C(N)=O; Cc1
    c(c(on1)C)c2cc3c4ccc(cc4n(c3c(c2)C(=O)N)
    CC5CC5)C(=O)N6CC(OC(C6)C)C; Cc1noc(C)c1c
    1cc(C(N)=O)c2c(c1)c1ccc(cc1n2CC1CC1)C(=O
    )N1CC(C)OC(C)C1; Cc1c(c(on1)C)c2cc3c4ccc
    (cc4n(c3c(c2)C(=O)N)CC5CC5)C(=O)N6C[C@H]
    (O[C@H](C6)C)C; C[C@H]1CN(C[C@@H](C)O1)C
    (=O)c2ccc3c(c2)n(CC4CC4)c5c(cc(cc35)c6c(
    C)onc6C)C(N)=O    		 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide
    48826 YW2 1 C34 H44 O3 InChI=1S/C34H44O3/c1-22-3
    0(35)17-23(18-31(22)36)9-
    10-27-6-5-13-33(2)28(11-1
    2-29(27)33)7-3-4-8-32(37)
    34-19-24-14-25(20-34)16-2
    6(15-24)21-34/h9-10,24-26
    ,28-32,35-37H,1,5-6,11-21
    H2,2H3/b27-10+/t24-,25+,2
    6-,28-,29-,30+,31+,32+,33
    +,34-/m0/s1;
    BFGRTJZGAMDLML-XMEPBAHGSA-N    		 CC12CCCC(=CC=C3CC(C(=C)C(C3)O)O)C1CCC2C#
    CC#CC(C45CC6CC(C4)CC(C6)C5)O; C[C@]12CCC
    /C(=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)/[C@
    @H]1CC[C@@H]2C#CC#C[C@H](C45CC6CC(C4)CC(
    C6)C5)O; C[C]12CCCC(=CC=C3C[CH](O)C(=C)[
    CH](O)C3)[CH]1CC[CH]2C#CC#C[CH](O)C45CC6
    CC(CC(C6)C4)C5; C[C@]12CCCC(=C/C=C/3C[C@
    @H](O)C(=C)[C@H](O)C/3)\[C@@H]1CC[C@@H]2
    C#CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5; C5(
    C#CC#CC(O)C13CC2CC(C1)CC(C2)C3)C4(CCCC(C
    4CC5)=[C@H][C@H]=C6CC(O)/C(C(C6)O)=C)C    		 (1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
    48827 YW4
    CHEMBL3786449
    ZINC000214547984    		 6 C28 H27 N3 O3 InChI=1S/C28H27N3O3/c1-16
    -25(17(2)34-30-16)19-12-2
    2(27(29)32)26-21-11-10-20
    (28(3,4)33)14-23(21)31(24
    (26)13-19)15-18-8-6-5-7-9
    -18/h5-14,33H,15H2,1-4H3,
    (H2,29,32);
    CPMHHQADTDWUSX-UHFFFAOYSA-N    		 Cc1onc(C)c1c2cc3n(Cc4ccccc4)c5cc(ccc5c3c
    (c2)C(N)=O)C(C)(C)O; Cc1noc(C)c1c1cc2c(c
    (c1)C(N)=O)c1ccc(cc1n2Cc1ccccc1)C(C)(C)O
    ; Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)Cc
    5ccccc5)C(C)(C)O)C(=O)N    		 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide
    48828 YW5 8 C34 H31 F N4 O InChI=1S/C34H31FN4O/c1-38
    -17-15-24(16-18-38)22-9-1
    1-23(12-10-22)25-13-14-27
    -21-39(34(40)29(27)20-25)
    32(26-5-4-6-28(35)19-26)3
    3-36-30-7-2-3-8-31(30)37-
    33/h2-14,19-20,24,32H,15-
    18,21H2,1H3,(H,36,37)/t32
    -/m1/s1;
    ZMKPSKAUYOLPIA-JGCGQSQUSA-N    		 CN1CCC(CC1)c1ccc(cc1)c1ccc2CN(C(c3cccc(F
    )c3)c3nc4ccccc4[NH]3)C(=O)c2c1; CN1CCC(C
    C1)c2ccc(cc2)c3ccc4CN([CH](c5cccc(F)c5)c
    6[nH]c7ccccc7n6)C(=O)c4c3; CN1CCC(CC1)c2
    ccc(cc2)c3ccc4c(c3)C(=O)N(C4)C(c5cccc(c5
    )F)c6[nH]c7ccccc7n6; CN1CCC(CC1)c2ccc(cc
    2)c3ccc4c(c3)C(=O)N(C4)[C@H](c5cccc(c5)F
    )c6[nH]c7ccccc7n6; CN1CCC(CC1)c2ccc(cc2)
    c3ccc4CN([C@H](c5cccc(F)c5)c6[nH]c7ccccc
    7n6)C(=O)c4c3    		 2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one
    48829 YW6
    ZINC000000334130    		 2 C6 H6 O3 InChI=1S/C6H6O3/c7-6(8)3-
    5-1-2-9-4-5/h1-2,4H,3H2,(
    H,7,8);
    UUUYAVXPERPSAI-UHFFFAOYSA-N    		 OC(=O)Cc1cocc1; c1cocc1CC(=O)O 2-(furan-3-yl)ethanoic acid
    48830 YW7
    CHEMBL5080354    		 4 C33 H35 N3 O4 InChI=1S/C33H35N3O4/c1-19
    -29(20(2)40-35-19)23-16-2
    6(32(34)37)30-25-11-10-24
    (33(3,4)38)18-27(25)36(28
    (30)17-23)31(21-8-6-5-7-9
    -21)22-12-14-39-15-13-22/
    h5-11,16-18,22,31,38H,12-
    15H2,1-4H3,(H2,34,37)/t31
    -/m1/s1;
    VTHVPYFGFCBBJH-WJOKGBTCSA-N    		 Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)[C@H
    ](c5ccccc5)C6CCOCC6)C(C)(C)O)C(=O)N; Cc1
    noc(C)c1c1cc2c(c(c1)C(N)=O)c1ccc(cc1n2C(
    c1ccccc1)C1CCOCC1)C(C)(C)O; Cc1onc(C)c1c
    2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc6
    c3c(c2)C(N)=O)C(C)(C)O; Cc1c(c(on1)C)c2c
    c(c3c4ccc(cc4n(c3c2)C(c5ccccc5)C6CCOCC6)
    C(C)(C)O)C(=O)N; Cc1onc(C)c1c2cc3n([CH](
    C4CCOCC4)c5ccccc5)c6cc(ccc6c3c(c2)C(N)=O
    )C(C)(C)O    		 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide
    48831 YW9
    ZINC000000109965    		 2 C11 H13 N3 InChI=1S/C11H13N3/c1-8-7-
    9(2)14(13-8)11-5-3-10(12)
    4-6-11/h3-7H,12H2,1-2H3;
    BKLODFMZXGBJAE-UHFFFAOYSA-N    		 Cc1cc(C)n(n1)c2ccc(N)cc2; Cc1cc(n(n1)c2c
    cc(cc2)N)C; Nc1ccc(cc1)n1nc(C)cc1C    		 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline
    48832 YWA
    CHEMBL4297458
    DB15435    		 1 C30 H33 N5 O2 InChI=1S/C30H33N5O2/c1-19
    -28(34(4)33-32-19)22-16-2
    6-27(31-18-22)24-11-10-23
    (30(2,3)36)17-25(24)35(26
    )29(20-8-6-5-7-9-20)21-12
    -14-37-15-13-21/h5-11,16-
    18,21,29,36H,12-15H2,1-4H
    3/t29-/m1/s1;
    KGERZPVQIRYWRK-GDLZYMKVSA-N    		 CC(C)(O)c1cc2n(c3cc(cnc3c2cc1)c1c(C)nnn1
    C)C(C1CCOCC1)c1ccccc1; Cc1c(n(nn1)C)c2cc
    3c(c4ccc(cc4n3C(c5ccccc5)C6CCOCC6)C(C)(C
    )O)nc2; Cc1c(n(nn1)C)c2cc3c(c4ccc(cc4n3[
    C@H](c5ccccc5)C6CCOCC6)C(C)(C)O)nc2; Cn1
    nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5c
    cccc5)c6cc(ccc36)C(C)(C)O; Cn1nnc(C)c1c2
    cnc3c(c2)n([CH](C4CCOCC4)c5ccccc5)c6cc(c
    cc36)C(C)(C)O    		 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
    48833 YWD
    ZINC000001639909    		 0 C6 H8 O3 InChI=1S/C6H8O3/c1-2-4-9-
    5-3-6(7)8/h1H,3-5H2,(H,7,
    8);
    GMFDYXLFHSFUHE-UHFFFAOYSA-N    		 C#CCOCCC(=O)O; OC(=O)CCOCC#C; O=C(O)CCOC
    C#C    		 3-[(prop-2-yn-1-yl)oxy]propanoic acid
    48834 YWE
    CHEMBL5184427    		 9 C21 H18 Cl F2 N5 O3 InChI=1S/C21H18ClF2N5O3/c
    1-29-10-25-18(28-29)9-32-
    21(31)27-17-7-4-12-13(3-6
    -16(24)19(12)17)20(30)26-
    11-2-5-15(23)14(22)8-11/h
    2-3,5-6,8,10,17H,4,7,9H2,
    1H3,(H,26,30)(H,27,31)/t1
    7-/m0/s1;
    DMJDVZSGLNPLSS-KRWDZBQOSA-N    		 Cn1cnc(n1)COC(=O)NC2CCc3c2c(ccc3C(=O)Nc4
    ccc(c(c4)Cl)F)F; Cn1cnc(COC(=O)N[CH]2CCc
    3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n1; C
    n1cnc(n1)COC(=O)N[C@H]2CCc3c2c(ccc3C(=O)
    Nc4ccc(c(c4)Cl)F)F; Cn1cnc(COC(=O)N[C@H]
    2CCc3c(ccc(F)c23)C(=O)Nc4ccc(F)c(Cl)c4)n
    1; Cn1cnc(COC(=O)NC2CCc3c(ccc(F)c32)C(=O
    )Nc2ccc(F)c(Cl)c2)n1    		 (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(1S)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl}carbamate
    48835 YWF
    CHEMBL33086
    ZINC000002558023    		 0 C4 H7 N O2 InChI=1S/C4H7NO2/c5-3-1-2
    -4(6)7/h1-2H,3,5H2,(H,6,7
    )/b2-1+;
    FMKJUUQOYOHLTF-OWOJBTEDSA-N    		 C(C=CC(=O)O)N; NCC=CC(O)=O; C(/C=C/C(=O)
    O)N; NC\C=C\C(O)=O    		 gamma-aminobutenoic acid;
    (E)-4-azanylbut-2-enoic acid
    48836 YWG 0 C7 H15 N3 O2 InChI=1S/C7H15N3O2/c1-5(1
    1)6(8)3-2-4-10-7(9)12/h6H
    ,2-4,8H2,1H3,(H3,9,10,12)
    /t6-/m0/s1;
    QCONBSSERWFISK-LURJTMIESA-N    		 CC(=O)C(CCCNC(=O)N)N; CC(=O)[C@H](CCCNC(
    =O)N)N; CC(=O)[C@@H](N)CCCNC(N)=O; CC(=O
    )[CH](N)CCCNC(N)=O; NC(=O)NCCCC(N)C(C)=O    		 N-[(4S)-4-amino-5-oxohexyl]urea
    48837 YWI 8 C26 H28 Br N6 O8 P InChI=1S/C26H28BrN6O8P/c2
    7-18-7-2-5-16(11-18)15-4-
    1-6-17(10-15)24(35)29-8-3
    -9-39-42(37,38)40-13-20-1
    9(34)12-21(41-20)33-14-30
    -22-23(33)31-26(28)32-25(
    22)36/h1-2,4-7,10-11,14,1
    9-21,34H,3,8-9,12-13H2,(H
    ,29,35)(H,37,38)(H3,28,31
    ,32,36)/t19-,20+,21+/m0/s
    1;
    YVRCNNGDRZIWPL-PWRODBHTSA-N    		 c1cc(cc(c1)C(=O)NCCCOP(=O)(O)OCC2C(CC(O2
    )n3cnc4c3N=C(NC4=O)N)O)c5cccc(c5)Br; NC1
    =Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P
    ](O)(=O)OCCCNC(=O)c4cccc(c4)c5cccc(Br)c5
    )O3; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O
    )[C@@H](CO[P](O)(=O)OCCCNC(=O)c4cccc(c4)
    c5cccc(Br)c5)O3; Brc1cccc(c1)c1cccc(c1)C
    (=O)NCCCOP(=O)(O)OCC1OC(CC1O)n1cnc2c1N=C
    (N)NC2=O; c1cc(cc(c1)C(=O)NCCCOP(=O)(O)O
    C[C@@H]2[C@H](C[C@@H](O2)n3cnc4c3N=C(NC4
    =O)N)O)c5cccc(c5)Br    		 5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine
    48838 YWJ 4 C25 H34 N4 O5 InChI=1S/C25H34N4O5/c1-14
    (2)11-20(24(32)28-19(15(3
    )30)12-16-7-6-10-26-23(16
    )31)29-25(33)21-13-17-18(
    27-21)8-5-9-22(17)34-4/h5
    ,8-9,13-14,16,19-20,27H,6
    -7,10-12H2,1-4H3,(H,26,31
    )(H,28,32)(H,29,33)/t16-,
    19-,20-/m0/s1;
    HDPZWFCIPQRUTJ-VDGAXYAQSA-N    		 COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(C)=O; CC
    (C)CC(C(=O)NC(CC1CCCNC1=O)C(=O)C)NC(=O)c
    2cc3c([nH]2)cccc3OC; CC(C)C[C@@H](C(=O)N
    [C@@H](C[C@@H]1CCCNC1=O)C(=O)C)NC(=O)c2c
    c3c([nH]2)cccc3OC; COc1cccc2[nH]c(cc12)C
    (=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCCNC3
    =O)C(C)=O; COc1cccc2[NH]c(cc12)C(=O)NC(C
    C(C)C)C(=O)NC(CC1CCCNC1=O)C(C)=O    		 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
    48839 YWK
    ZINC000004262401    		 0 C3 H F5 O2 InChI=1S/C3HF5O2/c4-2(5,1
    (9)10)3(6,7)8/h(H,9,10);
    LRMSQVBRUNSOJL-UHFFFAOYSA-N    		 C(=O)(C(C(F)(F)F)(F)F)O; FC(F)(F)C(F)(F)
    C(=O)O; OC(=O)C(F)(F)C(F)(F)F    		 pentafluoropropanoic acid
    48840 YWM 4 C34 H51 N2 O12 P S InChI=1S/C34H51N2O12PS/c1
    -6-46-49(40,47-7-2)22-45-
    27-12-8-25(9-13-27)18-30(
    35-34(39)48-32-21-44-33-2
    9(32)16-17-43-33)31(38)20
    -36(19-23(3)4)50(41,42)28
    -14-10-26(11-15-28)24(5)3
    7/h8-15,23-24,29-33,37-38
    H,6-7,16-22H2,1-5H3,(H,35
    ,39)/t24-,29-,30-,31+,32-
    ,33+/m0/s1;
    STYGPCKGGKFCCM-NRCXORKASA-N    		 CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(
    Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2
    OCCC12; CCO[P](=O)(COc1ccc(C[C@H](NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC
    (C)C)[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)
    OCC; CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H]
    (CN(CC(C)C)S(=O)(=O)c2ccc(cc2)[C@H](C)O)
    O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC;
    CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(=O
    )(=O)c2ccc(cc2)C(C)O)O)NC(=O)OC3COC4C3CC
    O4)OCC; CCO[P](=O)(COc1ccc(C[CH](NC(=O)O
    [CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(C)C)[
    S](=O)(=O)c4ccc(cc4)[CH](C)O)cc1)OCC    		 diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
    48841 YWN
    ZINC000263620821    		 2 C13 H26 N2 O4 InChI=1S/C13H26N2O4/c1-3-
    4-5-6-15-9(7-11(17)14-2)1
    2(18)13(19)10(15)8-16/h9-
    10,12-13,16,18-19H,3-8H2,
    1-2H3,(H,14,17)/t9-,10-,1
    2+,13-/m1/s1;
    NZYWNYJYZSBEBH-VCDKRKBESA-N    		 CCCCCN1[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1
    CC(=O)NC; CCCCCN1C(C(C(C1CO)O)O)CC(=O)NC
    ; CCCCCN1[C@@H]([C@@H]([C@@H]([C@H]1CO)O
    )O)CC(=O)NC; CCCCCN1[CH](CO)[CH](O)[CH](
    O)[CH]1CC(=O)NC    		 2-[(2R,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide
    48842 YWO
    ZINC000213030897    		 1 C16 H17 N3 O4 InChI=1S/C16H17N3O4/c1-10
    -2-7-14(19(21)22)15(8-10)
    23-12-5-3-11(4-6-12)9-13(
    17)16(18)20/h2-8,13H,9,17
    H2,1H3,(H2,18,20)/t13-/m1
    /s1;
    YQBKHPZUMXXXFB-CYBMUJFWSA-N    		 O=C(N)C(N)Cc2ccc(Oc1cc(ccc1[N+]([O-])=O)
    C)cc2; Cc1ccc(c(Oc2ccc(C[CH](N)C(N)=O)cc
    2)c1)[N+]([O-])=O; Cc1ccc(c(Oc2ccc(C[C@@
    H](N)C(N)=O)cc2)c1)[N+]([O-])=O; Cc1ccc(
    c(c1)Oc2ccc(cc2)CC(C(=O)N)N)[N+](=O)[O-]
    ; Cc1ccc(c(c1)Oc2ccc(cc2)C[C@H](C(=O)N)N
    )[N+](=O)[O-]    		 O-(5-methyl-2-nitrophenyl)-D-tyrosinamide
    48843 YWP 4 C34 H51 N2 O12 P S InChI=1S/C34H51N2O12PS/c1
    -6-46-49(40,47-7-2)22-45-
    27-12-8-25(9-13-27)18-30(
    35-34(39)48-32-21-44-33-2
    9(32)16-17-43-33)31(38)20
    -36(19-23(3)4)50(41,42)28
    -14-10-26(11-15-28)24(5)3
    7/h8-15,23-24,29-33,37-38
    H,6-7,16-22H2,1-5H3,(H,35
    ,39)/t24-,29+,30+,31-,32+
    ,33-/m1/s1;
    STYGPCKGGKFCCM-TZZGVCPNSA-N    		 CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(
    Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1COC2
    OCCC12; CCO[P](=O)(COc1ccc(C[C@H](NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[C@H](O)CN(CC
    (C)C)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O)cc1
    )OCC; CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H
    ](CN(CC(C)C)S(=O)(=O)c2ccc(cc2)[C@@H](C)
    O)O)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)OCC
    ; CCOP(=O)(COc1ccc(cc1)CC(C(CN(CC(C)C)S(
    =O)(=O)c2ccc(cc2)C(C)O)O)NC(=O)OC3COC4C3
    CCO4)OCC; CCO[P](=O)(COc1ccc(C[CH](NC(=O
    )O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(CC(C)C
    )[S](=O)(=O)c4ccc(cc4)[CH](C)O)cc1)OCC    		 diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate
    48844 YWQ 2 C9 H19 N2 O27 P7 InChI=1S/C9H19N2O27P7/c12
    -5-1-2-11(9(15)10-5)8-7(1
    4)6(13)4(32-8)3-31-40(19,
    20)34-42(23,24)36-44(27,2
    8)38-45(29,30)37-43(25,26
    )35-41(21,22)33-39(16,17)
    18/h1-2,4,6-8,13-14H,3H2,
    (H,19,20)(H,21,22)(H,23,2
    4)(H,25,26)(H,27,28)(H,29
    ,30)(H,10,12,15)(H2,16,17
    ,18)/t4-,6+,7+,8-/m0/s1;
    DLYGIJYUJNEFKD-IHBLQFBFSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O;
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O
    )(O)OP(=O)(O)O)O)O; O[C@H]1[C@@H](O)[C@H
    ](O[C@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(
    =O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=O)N2C=CC(=O)NC2=O; O=P(O)(O)OP(=O
    )(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)
    OP(=O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O;
    C1=CN(C(=O)NC1=O)[C@@H]2[C@@H]([C@@H]([
    C@@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(
    =O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O    		 uridine 5'-heptaphosphate
    48845 YWR 3 C18 H16 N2 O11 Ru2 InChI=1S/C15H16N2O2.3CH2O
    3.2Ru/c1-18-14-7-3-12(4-8
    -14)16-11-17-13-5-9-15(19
    -2)10-6-13;3*2-1(3)4;;/h3
    -10H,11H2,1-2H3;3*(H2,2,3
    ,4);;/q-2;;;;2*+4/p-6;
    ZRTJISXBTQGSGU-UHFFFAOYSA-H    		 COc1ccc(cc1)N2CN(c3ccc(OC)cc3)[Ru]45OC(=
    O)O[Ru]2(OC(=O)O4)OC(=O)O5; COc1ccc(cc1)
    N2CN([Ru]345[Ru]2(OC(=O)O3)(OC(=O)O4)OC(
    =O)O5)c6ccc(cc6)OC    		 K2[Ru2(DAniF)(CO3)3]
    48846 YWS 4 C35 H53 N2 O12 P S InChI=1S/C35H53N2O12PS/c1
    -6-24(4)20-37(51(42,43)29
    -15-11-27(12-16-29)25(5)3
    8)21-32(39)31(36-35(40)49
    -33-22-45-34-30(33)17-18-
    44-34)19-26-9-13-28(14-10
    -26)46-23-50(41,47-7-2)48
    -8-3/h9-16,24-25,30-34,38
    -39H,6-8,17-23H2,1-5H3,(H
    ,36,40)/t24-,25-,30-,31-,
    32+,33-,34+/m0/s1;
    IVJFUQHLIVELPH-ZXJRQIRTSA-N    		 CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2C
    O[C@H]3OCC[C@@H]23)[C@H](O)CN(C[C@@H](C)
    CC)[S](=O)(=O)c4ccc(cc4)[C@H](C)O)cc1)OC
    C; CC(O)c1ccc(cc1)S(=O)(=O)N(CC(C)CC)CC(
    O)C(Cc1ccc(OCP(=O)(OCC)OCC)cc1)NC(=O)OC1
    COC2OCCC12; CC[C@H](C)CN(C[C@H]([C@H](Cc
    1ccc(cc1)OCP(=O)(OCC)OCC)NC(=O)O[C@H]2CO
    [C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[
    C@H](C)O; CCO[P](=O)(COc1ccc(C[CH](NC(=O
    )O[CH]2CO[CH]3OCC[CH]23)[CH](O)CN(C[CH](
    C)CC)[S](=O)(=O)c4ccc(cc4)[CH](C)O)cc1)O
    CC; CCC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(OCC
    )OCC)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4cc
    c(cc4)C(C)O    		 diethyl ({4-[(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-({4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}[(2S)-2-methylbutyl]amino)butyl]phenoxy}methyl)phosphonate
    48847 YWV 1 C14 H14 N2 O2 Ru2 InChI=1S/C13H12N2.CH2O2.2
    Ru/c1-3-7-12(8-4-1)14-11-
    15-13-9-5-2-6-10-13;2-1-3
    ;;/h1-10H,11H2;1H2;;/q2*-
    2;2*+2;
    CVNAOZKWKIHKRL-UHFFFAOYSA-N    		 c1ccc(cc1)N2CN([Ru]3[Ru]2OCO3)c4ccccc4;
    C1O[Ru]N(CN([Ru]O1)c2ccccc2)c3ccccc3    		 [Ru2(DPhF)(Formate)]
    48848 YWX 2 C19 H13 F3 N6 O InChI=1S/C19H13F3N6O/c20-
    19(21,22)15-4-2-1-3-14(15
    )12-5-13-8-27(9-16(13)24-
    7-12)18(29)10-28-11-25-17
    (6-23)26-28/h1-9,11,23H,1
    0H2/b23-6-;
    CZMOUVMERVDBNS-OUBWWKSTSA-N    		 [H]/N=C\c1ncn(n1)CC(=O)n2cc3cc(cnc3c2)c4
    ccccc4C(F)(F)F; c1ccc(c(c1)c2cc3cn(cc3nc
    2)C(=O)Cn4cnc(n4)C=N)C(F)(F)F; FC(F)(F)c
    1ccccc1c2cnc3cn(cc3c2)C(=O)Cn4cnc(C=N)n4
    ; O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccc
    cc1C(F)(F)F    		 2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one;
    inhibitor CT1, bound form
    48849 YWY
    CHEMBL5086429    		 1 C30 H32 F N5 O2 InChI=1S/C30H32FN5O2/c1-1
    8-28(35(4)34-33-18)22-16-
    25-23(15-24(22)31)27-26(1
    4-21(17-32-27)30(2,3)37)3
    6(25)29(19-8-6-5-7-9-19)2
    0-10-12-38-13-11-20/h5-9,
    14-17,20,29,37H,10-13H2,1
    -4H3/t29-/m1/s1;
    AIWLOFZSVQLGOB-GDLZYMKVSA-N    		 Cc1c(n(nn1)C)c2cc3c(cc2F)c4c(n3C(c5ccccc
    5)C6CCOCC6)cc(cn4)C(C)(C)O; Cn1nnc(C)c1c
    2cc3n([CH](C4CCOCC4)c5ccccc5)c6cc(cnc6c3
    cc2F)C(C)(C)O; Cc1c(n(nn1)C)c2cc3c(cc2F)
    c4c(n3[C@H](c5ccccc5)C6CCOCC6)cc(cn4)C(C
    )(C)O; Cc1nnn(C)c1c1cc2n(c3cc(cnc3c2cc1F
    )C(C)(C)O)C(C1CCOCC1)c1ccccc1; Cn1nnc(C)
    c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(c
    nc6c3cc2F)C(C)(C)O    		 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol
    48850 YWZ
    ZINC000584905721    		 2 C23 H27 F O8 S InChI=1S/C23H27FO8S/c1-2-
    11-27-12-13-28-14-15-29-1
    6-17-30-18-19-31-22-7-3-2
    0(4-8-22)21-5-9-23(10-6-2
    1)32-33(24,25)26/h1,3-10H
    ,11-19H2;
    LGGNGJGQVBUVOE-UHFFFAOYSA-N    		 O=S(=O)(Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC
    #C)cc2)F; C#CCOCCOCCOCCOCCOc1ccc(cc1)c2c
    cc(cc2)OS(=O)(=O)F; F[S](=O)(=O)Oc1ccc(c
    c1)c2ccc(OCCOCCOCCOCCOCC#C)cc2    		 4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate
    48851 YX0
    ZINC000058649594    		 3 C12 H19 N O7 InChI=1S/C12H19NO7/c1-5(1
    4)8-3-7(20-13-8)4-18-12-1
    1(17)10(16)9(15)6(2)19-12
    /h3,6,9-17H,4H2,1-2H3/b8-
    5+/t6-,9+,10+,11-,12+/m0/
    s1;
    DQRDRRBASDQFKR-AWJQDWPASA-N    		 C[C@@H]1O[C@@H](OCC2=C\C(NO2)=C(C)/O)[C@
    @H](O)[C@H](O)[C@@H]1O; CC1C(C(C(C(O1)OC
    C2=CC(=C(C)O)NO2)O)O)O; O(CC=1ONC(=C(\O)
    C)\C=1)C2OC(C(O)C(O)C2O)C; C[CH]1O[CH](O
    CC2=CC(NO2)=C(C)O)[CH](O)[CH](O)[CH]1O;
    C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OCC2
    =C/C(=C(/C)\O)/NO2)O)O)O    		 [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl alpha-L-fucopyranoside;
    [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl 6-deoxy-alpha-L-galactopyranoside;
    [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl alpha-L-fucoside;
    [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl L-fucoside;
    [(3E)-3-(1-hydroxyethylidene)-2,3-dihydroisoxazol-5-yl]methyl fucoside
    48852 YX1
    ZINC000058649729    		 2 C8 H17 N3 O7 InChI=1S/C8H17N3O7/c1-11(
    10-17)8(16)9-4-6(14)5(13)
    3(2-12)18-7(4)15/h3-7,10,
    12-15,17H,2H2,1H3,(H,9,16
    )/t3-,4-,5-,6-,7-/m1/s1;
    LUNQAAUVSFIVKD-NYMZXIIRSA-N    		 CN(NO)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@
    H](O)[C@@H]1O; O=C(NC1C(O)C(O)C(OC1O)CO)
    N(NO)C; CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@
    H](O[C@H]1O)CO)O)O)NO; CN(C(=O)NC1C(C(C(
    OC1O)CO)O)O)NO; CN(NO)C(=O)N[CH]1[CH](O)
    O[CH](CO)[CH](O)[CH]1O    		 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucopyranose;
    2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucose;
    2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-D-glucose;
    2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-glucose
    48853 YX2
    ZINC000000380718    		 2 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-2-
    9(15)14-10-7-5-3-4-6-8(7)
    17-11(10)12(13)16/h3-6H,2
    H2,1H3,(H2,13,16)(H,14,15
    );
    HGKMUPQEYVFOFN-UHFFFAOYSA-N    		 CCC(=O)Nc1c2ccccc2oc1C(=O)N; CCC(=O)Nc1c
    (oc2ccccc12)C(N)=O; CCC(=O)Nc1c2ccccc2oc
    1C(N)=O    		 3-propanamido-1-benzofuran-2-carboxamide
    48854 YX4
    CHEMBL5027930    		 3 C29 H30 F2 N6 O2 InChI=1S/C29H30F2N6O2/c1-
    16-26(36(4)35-34-16)18-14
    -22-24(33-15-18)19-7-8-20
    (29(2,3)38)23(31)28(19)37
    (22)27(17-9-12-39-13-10-1
    7)25-21(30)6-5-11-32-25/h
    5-8,11,14-15,17,27,38H,9-
    10,12-13H2,1-4H3/t27-/m0/
    s1;
    GJGSUFHIMBFZFP-MHZLTWQESA-N    		 Cc1c(n(nn1)C)c2cc3c(c4ccc(c(c4n3C(c5c(cc
    cn5)F)C6CCOCC6)F)C(C)(C)O)nc2; Cc1c(n(nn
    1)C)c2cc3c(c4ccc(c(c4n3[C@H](c5c(cccn5)F
    )C6CCOCC6)F)C(C)(C)O)nc2; Cn1nnc(C)c1c2c
    nc3c(c2)n([C@@H](C4CCOCC4)c5ncccc5F)c6c(
    F)c(ccc36)C(C)(C)O; Cn1nnc(C)c1c2cnc3c(c
    2)n([CH](C4CCOCC4)c5ncccc5F)c6c(F)c(ccc3
    6)C(C)(C)O; CC(C)(O)c1ccc2c(n(c3cc(cnc32
    )c2c(C)nnn2C)C(C2CCOCC2)c2ncccc2F)c1F    		 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
    48855 YX5 1 C19 H22 N6 O3 S InChI=1S/C19H22N6O3S/c1-2
    -29(27,28)23-16-5-3-15(4-
    6-16)13-19(26)25-11-9-24(
    10-12-25)18-8-7-17(14-20)
    21-22-18/h3-8,23H,2,9-13H
    2,1H3;
    CQEJWUNDLXSYOU-UHFFFAOYSA-N    		 CC[S](=O)(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3cc
    c(nn3)C#N)cc1; O=C(Cc1ccc(NS(=O)(=O)CC)c
    c1)N1CCN(CC1)c1ccc(C#N)nn1; CCS(=O)(=O)N
    c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N    		 N-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)ethanesulfonamide
    48856 YX6 5 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c13-8
    -2-1-6(3-10-8)12-9(14)7-4
    -15-5-11-7/h4-6H,1-3H2,(H
    ,10,13)(H,12,14)/t6-/m1/s
    1;
    MTDCJLXPYPQTPX-ZCFIWIBFSA-N    		 c1c(ncs1)C(=O)NC2CCC(=O)NC2; c1c(ncs1)C(
    =O)N[C@@H]2CCC(=O)NC2; O=C1CC[CH](CN1)NC
    (=O)c2cscn2; O=C(NC1CCC(=O)NC1)c1cscn1;
    O=C1CC[C@H](CN1)NC(=O)c2cscn2    		 N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
    48857 YX7 1 C9 H19 B N2 O4 InChI=1S/C9H19BN2O4/c1-2-
    3-4-5-9(14)12-7(10(15)16)
    6-8(11)13/h7,15-16H,2-6H2
    ,1H3,(H2,11,13)(H,12,14)/
    t7-/m1/s1;
    JFQHYAGISMLDGO-SSDOTTSWSA-N    		 CCCCCC(=O)N[CH](CC(N)=O)B(O)O; O=C(NC(CC
    (N)=O)B(O)O)CCCCC; CCCCCC(=O)N[C@H](CC(N
    )=O)B(O)O; B(C(CC(=O)N)NC(=O)CCCCC)(O)O;
    B([C@@H](CC(=O)N)NC(=O)CCCCC)(O)O    		 [(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
    48858 YX9 1 C21 H29 F2 N5 O2 InChI=1S/C21H29F2N5O2/c22
    -21(23,16-8-4-3-5-9-16)18
    (29)13-11-17-12-14-20(30)
    28(17)15-7-2-1-6-10-19-24
    -26-27-25-19/h3-5,8-9,17-
    18,29H,1-2,6-7,10-15H2,(H
    ,24,25,26,27)/t17-,18+/m0
    /s1;
    ZFXWQALCLYEUAK-ZWKOTPCHSA-N    		 c1ccc(cc1)C([C@@H](CC[C@H]2CCC(=O)N2CCCC
    CCc3[nH]nnn3)O)(F)F; FC(F)(c1ccccc1)C(O)
    CCC1CCC(=O)N1CCCCCCc1nnn[NH]1; c1ccc(cc1
    )C(C(CCC2CCC(=O)N2CCCCCCc3[nH]nnn3)O)(F)
    F; O[C@H](CC[C@H]1CCC(=O)N1CCCCCCc2[nH]n
    nn2)C(F)(F)c3ccccc3; O[CH](CC[CH]1CCC(=O
    )N1CCCCCCc2[nH]nnn2)C(F)(F)c3ccccc3    		 (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
    48859 YXA 3 C15 H12 Br N O3 InChI=1S/C15H12BrNO3/c1-9
    -13(15(18)19)7-12(20-9)8-
    17-5-4-10-2-3-11(16)6-14(
    10)17/h2-7H,8H2,1H3,(H,18
    ,19);
    XCOVJISMCVGULK-UHFFFAOYSA-N    		 OC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C; Cc1o
    c(Cn2ccc3ccc(Br)cc23)cc1C(O)=O; Cc1c(cc(
    o1)Cn2ccc3c2cc(cc3)Br)C(=O)O    		 5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
    48860 YXB
    ZINC000015423548    		 4 C11 H14 N2 InChI=1S/C11H14N2/c1-2-12
    -8-9-4-3-5-11-10(9)6-7-13
    -11/h3-7,12-13H,2,8H2,1H3;
    HIBJZFFYONQAOO-UHFFFAOYSA-N    		 CCNCc1cccc2c1cc[nH]2; CCNCc1cccc2[NH]ccc
    12; CCNCc1cccc2[nH]ccc12    		 N-[(1H-indol-4-yl)methyl]ethanamine
    48861 YXD 1 C23 H25 F3 N6 O2 InChI=1S/C23H25F3N6O2/c1-
    22(2,34)15-7-8-32(13-15)1
    6-9-19(20(27-11-16)23(24,
    25)26)30-21(33)18-6-4-5-1
    7(29-18)14-10-28-31(3)12-
    14/h4-6,9-12,15,34H,7-8,1
    3H2,1-3H3,(H,30,33)/t15-/
    m0/s1;
    VNRCXZCFCYFZQN-HNNXBMFYSA-N    		 Cn1cc(cn1)c2cccc(n2)C(=O)Nc3cc(cnc3C(F)(
    F)F)N4CC[CH](C4)C(C)(C)O; CC(C)([C@H]1CC
    N(C1)c2cc(c(nc2)C(F)(F)F)NC(=O)c3cccc(n3
    )c4cnn(c4)C)O; Cn1cc(cn1)c2cccc(n2)C(=O)
    Nc3cc(cnc3C(F)(F)F)N4CC[C@@H](C4)C(C)(C)
    O; Cn1cc(cn1)c1nc(ccc1)C(=O)Nc1cc(cnc1C(
    F)(F)F)N1CCC(C1)C(C)(C)O; CC(C)(C1CCN(C1
    )c2cc(c(nc2)C(F)(F)F)NC(=O)c3cccc(n3)c4c
    nn(c4)C)O    		 N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
    48862 YXF 2 C12 H15 N3 InChI=1S/C12H15N3/c1-3-11
    -8-9(2)15(14-11)12-6-4-10
    (13)5-7-12/h4-8H,3,13H2,1
    -2H3;
    IFKTZSUEBRONFH-UHFFFAOYSA-N    		 CCc1cc(n(n1)c2ccc(cc2)N)C; CCc1cc(C)n(n1
    )c2ccc(N)cc2; Nc1ccc(cc1)n1nc(cc1C)CC    		 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
    48863 YXG
    CHEMBL4112929
    DB16233    		 1 C28 H23 Cl2 F2 N9 O2 InChI=1S/C28H23Cl2F2N9O2/
    c1-15-3-2-4-23(20-9-16(7-
    8-33-20)26-21(36-27(15)43
    )12-35-41(26)28(31)32)39-
    14-34-19(11-25(39)42)18-1
    0-17(29)5-6-22(18)40-13-2
    4(30)37-38-40/h5-15,23,28
    H,2-4H2,1H3,(H,36,43)/t15
    -,23+/m1/s1;
    FSWFYCYPTDLKON-CMJOXMDJSA-N    		 C[C@@H]1CCC[C@H](N2C=NC(=CC2=O)c3cc(Cl)c
    cc3n4cc(Cl)nn4)c5cc(ccn5)c6n(ncc6NC1=O)C
    (F)F; CC1CCCC(c2cc(ccn2)-c3c(cnn3C(F)F)N
    C1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc(nn6)Cl)
    Cl; C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3c(cnn
    3C(F)F)NC1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc
    (nn6)Cl)Cl; Clc1cn(nn1)c1ccc(Cl)cc1C=1N=
    CN(C(=O)C=1)C1CCCC(C)C(=O)Nc2cnn(C(F)F)c
    2c2cc1ncc2; C[CH]1CCC[CH](N2C=NC(=CC2=O)
    c3cc(Cl)ccc3n4cc(Cl)nn4)c5cc(ccn5)c6n(nc
    c6NC1=O)C(F)F    		 Milvexian;
    BMS-986177;
    (6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one
    48864 YXH
    CHEMBL303714
    ZINC000000119677    		 2 C8 H9 N3 InChI=1S/C8H9N3/c9-5-8-10
    -6-3-1-2-4-7(6)11-8/h1-4H
    ,5,9H2,(H,10,11);
    UCOSRTUSVXHIMK-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)CN; NCc1[nH]c2ccccc2
    n1; NCc1nc2ccccc2[NH]1    		 1-(1H-benzimidazol-2-yl)methanamine
    48865 YXJ 2 C21 H28 N6 O InChI=1S/C21H28N6O/c22-20
    (28)19-21(26-18(14-24-19)
    27-12-2-1-3-13-27)25-17-6
    -4-15(5-7-17)16-8-10-23-1
    1-9-16/h4-7,14,16,23H,1-3
    ,8-13H2,(H2,22,28)(H,25,2
    6);
    VGSQWWPMYSJONU-UHFFFAOYSA-N    		 c1cc(ccc1C2CCNCC2)Nc3c(ncc(n3)N4CCCCC4)C
    (=O)N; NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC
    1)N1CCCCC1; NC(=O)c1ncc(nc1Nc2ccc(cc2)C3
    CCNCC3)N4CCCCC4    		 5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide
    48866 YXK
    ZINC000057218564    		 5 C7 H6 F3 N3 InChI=1S/C7H6F3N3/c8-7(9,
    10)5-13-4-3-12-6(13)1-2-1
    1/h3-4H,1,5H2;
    WWHCIFNAXSSZJE-UHFFFAOYSA-N    		 FC(F)(F)Cn1ccnc1CC#N; c1cn(c(n1)CC#N)CC(
    F)(F)F    		 [1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile
    48867 YXM 0 C32 H35 N2 O5 P InChI=1S/C32H35N2O5P/c35-
    24-30(32(37)25-19-21-26(2
    2-20-25)34(38)39)33-31(36
    )18-10-11-23-40(27-12-4-1
    -5-13-27,28-14-6-2-7-15-2
    8)29-16-8-3-9-17-29/h1-9,
    12-17,19-22,30,32,35,37,4
    0H,10-11,18,23-24H2,(H,33
    ,36)/t30-,32-/m1/s1;
    QTBIPHCDEMVXOU-XLJNKUFUSA-N    		 OC[CH](NC(=O)CCCC[PH](c1ccccc1)(c2ccccc2
    )c3ccccc3)[CH](O)c4ccc(cc4)[N+]([O-])=O;
    c1ccc(cc1)P(CCCCC(=O)N[C@H](CO)[C@@H](c
    2ccc(cc2)[N+](=O)[O-])O)(c3ccccc3)c4cccc
    c4; [O-][N+](=O)c1ccc(cc1)C(O)C(CO)NC(=O
    )CCCCP(c1ccccc1)(c1ccccc1)c1ccccc1; c1cc
    c(cc1)P(CCCCC(=O)NC(CO)C(c2ccc(cc2)[N+](
    =O)[O-])O)(c3ccccc3)c4ccccc4; OC[C@@H](N
    C(=O)CCCC[PH](c1ccccc1)(c2ccccc2)c3ccccc
    3)[C@H](O)c4ccc(cc4)[N+]([O-])=O    		 N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-5-(triphenyl-lambda~5~-phosphanyl)pentanamide
    48868 YXN
    ZINC000039100725    		 2 C12 H15 N3 InChI=1S/C12H15N3/c1-3-11
    -8-9(2)14-15(11)12-6-4-10
    (13)5-7-12/h4-8H,3,13H2,1
    -2H3;
    LAVBGRFHIWCGIQ-UHFFFAOYSA-N    		 CCc1cc(nn1c2ccc(cc2)N)C; Nc1ccc(cc1)n1nc
    (C)cc1CC; CCc1cc(C)nn1c2ccc(N)cc2    		 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline
    48869 YXO
    ZINC000223661628    		 1 C9 H8 F2 N2 InChI=1S/C9H8F2N2/c10-9(1
    1)13-4-3-6-5-7(12)1-2-8(6
    )13/h1-5,9H,12H2;
    MTRDMFDHRBOAGV-UHFFFAOYSA-N    		 FC(F)n1ccc2cc(N)ccc21; Nc1ccc2n(ccc2c1)C
    (F)F; c1cc2c(ccn2C(F)F)cc1N    		 1-(difluoromethyl)-1H-indol-5-amine
    48870 YXP
    CHEMBL2263549
    ZINC000012564378    		 6 C13 H11 N O5 S InChI=1S/C13H11NO5S/c1-19
    -9-4-2-8(3-5-9)6-10-12(17
    )14(7-11(15)16)13(18)20-1
    0/h2-6H,7H2,1H3,(H,15,16)
    /b10-6-;
    VMHLNIJHJPIPKG-POHAHGRESA-N    		 COc1ccc(cc1)C=C2C(=O)N(C(=O)S2)CC(=O)O;
    COc1ccc(cc1)/C=C\2/C(=O)N(C(=O)S2)CC(=O)
    O; COc1ccc(cc1)C=C2SC(=O)N(CC(O)=O)C2=O;
    COc1ccc(cc1)/C=C/2SC(=O)N(CC(O)=O)C/2=O
    ; OC(=O)CN1C(=O)C(=C/c2ccc(OC)cc2)/SC1=O    		 {(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
    48871 YXR 7 C24 H40 N7 O20 P3 S2 InChI=1S/C24H40N7O20P3S2/
    c1-12(56(44,45)46)23(36)5
    5-7-6-26-14(32)4-5-27-21(
    35)18(34)24(2,3)9-48-54(4
    2,43)51-53(40,41)47-8-13-
    17(50-52(37,38)39)16(33)2
    2(49-13)31-11-30-15-19(25
    )28-10-29-20(15)31/h10-13
    ,16-18,22,33-34H,4-9H2,1-
    3H3,(H,26,32)(H,27,35)(H,
    40,41)(H,42,43)(H2,25,28,
    29)(H2,37,38,39)(H,44,45,
    46)/t12-,13-,16-,17-,18+,
    22-/m1/s1;
    GJGCZNMXHKQRSE-AGCMQPJKSA-N    		 CC(C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O)S(=O)(=O)O; OP(OC1C(OC(C
    1O)n2cnc3c2ncnc3N)COP(OP(OCC(C)(C)C(O)C(
    =O)NCCC(=O)NCCSC(=O)C(C)S(O)(=O)=O)(O)=O
    )(O)=O)(O)=O; C[C@H](C(=O)SCCNC(=O)CCNC(
    =O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C
    @@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)O)S(=O)(=O)O; C[C@H](C(=O
    )SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](
    O)(=O)=O; C[CH](C(=O)SCCNC(=O)CCNC(=O)[C
    H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH
    ]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c
    (N)ncnc23)[S](O)(=O)=O    		 (2R)-sulfonatepropionyl-CoA;
    (2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]me thoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfany l]-1-oxidanylidene-propane-2-sulfonic acid
    48872 YXS 7 C24 H40 N7 O20 P3 S2 InChI=1S/C24H40N7O20P3S2/
    c1-12(56(44,45)46)23(36)5
    5-7-6-26-14(32)4-5-27-21(
    35)18(34)24(2,3)9-48-54(4
    2,43)51-53(40,41)47-8-13-
    17(50-52(37,38)39)16(33)2
    2(49-13)31-11-30-15-19(25
    )28-10-29-20(15)31/h10-13
    ,16-18,22,33-34H,4-9H2,1-
    3H3,(H,26,32)(H,27,35)(H,
    40,41)(H,42,43)(H2,25,28,
    29)(H2,37,38,39)(H,44,45,
    46)/t12-,13+,16+,17+,18-,
    22+/m0/s1;
    GJGCZNMXHKQRSE-IBNUZSNCSA-N    		 CC(C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O)S(=O)(=O)O; C[C@@H](C(=O
    )SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](
    O)(=O)=O; O=P(OC1C(OC(C1O)n2cnc3c2ncnc3N
    )COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(
    =O)C(S(O)(=O)=O)C)(O)=O)(O)=O)(O)O; C[C@
    @H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)
    COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H](
    [C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)
    S(=O)(=O)O; C[CH](C(=O)SCCNC(=O)CCNC(=O)
    [CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23)[S](O)(=O)=O    		 (2S)-sulfonatepropionyl-CoA;
    (2~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanylidene-propane-2-sulfonic acid
    48873 YXT
    CHEMBL2364626
    DB11787
    ZINC000034630490    		 1 C24 H29 F N6 InChI=1S/C24H29FN6/c1-23(
    2,3)13-31-20-17(28-22(31)
    26)12-11-16(27-20)19-18(1
    4-7-9-15(25)10-8-14)29-21
    (30-19)24(4,5)6/h7-12H,13
    H2,1-6H3,(H2,26,28)(H,29,
    30);
    XPPBBJCBDOEXDN-UHFFFAOYSA-N    		 CC(C)(C)Cn1c2c(ccc(n2)c3c(nc([nH]3)C(C)(
    C)C)c4ccc(cc4)F)nc1N; Fc1ccc(cc1)c1nc([N
    H]c1c1ccc2nc(N)n(CC(C)(C)C)c2n1)C(C)(C)C
    ; CC(C)(C)Cn1c(N)nc2ccc(nc12)c3[nH]c(nc3
    c4ccc(F)cc4)C(C)(C)C    		 ralimetinib;
    (5P)-5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine
    48874 YXU
    ZINC000008700518    		 3 C8 H8 N2 O InChI=1S/C8H8N2O/c1-11-8-
    3-2-6-7(10-8)4-5-9-6/h2-5
    ,9H,1H3;
    WTIFEVSWZUSXQL-UHFFFAOYSA-N    		 COc1ccc2c(n1)cc[nH]2; COc1ccc2[nH]ccc2n1
    ; COc1ccc2[NH]ccc2n1    		 5-methoxy-1H-pyrrolo[3,2-b]pyridine
    48875 YXW 3 C21 H23 F2 N O4 InChI=1S/C21H23F2NO4/c22-
    16-3-1-2-4-19(16)28-12-14
    -7-9-21(27,10-8-14)13-24-
    20(26)15-5-6-18(25)17(23)
    11-15/h1-6,11,14,25,27H,7
    -10,12-13H2,(H,24,26)/t14
    -,21-;
    GPSLYTIDVZDODP-HNSKJHPRSA-N    		 Oc1ccc(cc1F)C(=O)NC[C]2(O)CC[CH](CC2)COc
    3ccccc3F; c1ccc(c(c1)OCC2CCC(CC2)(CNC(=O
    )c3ccc(c(c3)F)O)O)F; Oc1ccc(cc1F)C(=O)NC
    [C@@]2(O)CC[C@H](CC2)COc3ccccc3F; OC1(CN
    C(=O)c2ccc(O)c(F)c2)CCC(CC1)COc1ccccc1F    		 3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide
    48876 YXX 1 C19 H22 Cl N4 O2 Ru InChI=1S/C19H22N4O2.ClH.R
    u/c24-18-10-11-19(25)23(1
    8)15-7-1-6-14-22(16-8-2-4
    -12-20-16)17-9-3-5-13-21-
    17;;/h2-5,8-9,12-13H,1,6-
    7,10-11,14-15H2;1H;/q;;+1
    /p-1;
    LYRJXCXFYIQAEL-UHFFFAOYSA-M    		 O=C1N(C(=O)CC1)CCCCCN3c2n(cccc2)[Ru](Cl)
    n4c3cccc4; C1CC(=O)N(C1=O)CCCCCN2C3=[N](
    C=CC=C3)[Ru]([N]4=CC=CC=C42)Cl; Cl[Ru]|1
    |n2ccccc2N(CCCCCN3C(=O)CCC3=O)c4ccccn|14    		 chloro(1-{5-[di(pyridin-2-yl-kappaN)amino]pentyl}pyrrolidine-2,5-dione)ruthenium
    48877 YXY
    ZINC000040186597    		 1 C7 H11 F2 N O InChI=1S/C7H11F2NO/c8-7(9
    )3-1-5(2-4-7)6(10)11/h5H,
    1-4H2,(H2,10,11);
    JKPXYSGFTYLPTJ-UHFFFAOYSA-N    		 NC(=O)C1CCC(F)(F)CC1; C1CC(CCC1C(=O)N)(F
    )F; FC1(F)CCC(CC1)C(N)=O    		 4,4-difluorocyclohexane-1-carboxamide
    48878 YXZ 1 C15 H20 Cl N4 Ru InChI=1S/C15H20N4.ClH.Ru/
    c16-10-4-1-7-13-19(14-8-2
    -5-11-17-14)15-9-3-6-12-1
    8-15;;/h2-3,5-6,8-9,11-12
    H,1,4,7,10,13,16H2;1H;/q;
    ;+1/p-1;
    IIQHAXSUPAXJMA-UHFFFAOYSA-M    		 C1=CC=[N]2C(=C1)N(C3=[N]([Ru]2Cl)C=CC=C3
    )CCCCCN; NCCCCCN1c2ccccn2|[Ru](Cl)|n3ccc
    cc13; Cl[Ru]3n1ccccc1N(c2n3cccc2)CCCCCN    		 chloro[N,N-di(pyridin-2-yl-kappaN)pentane-1,5-diamine]ruthenium
    48879 YY1
    CHEMBL1935505
    ZINC000005764944    		 1 C3 H5 N3 S InChI=1S/C3H5N3S/c1-2-4-3
    (7)6-5-2/h1H3,(H2,4,5,6,7
    );
    OUZCWDMJTKYHCA-UHFFFAOYSA-N    		 Cc1[nH]c(S)nn1; Sc1nnc(n1)C; Cc1[nH]c(nn
    1)S    		 5-methyl-4H-1,2,4-triazole-3-thiol
    48880 YY2 1 C14 H21 Cl N2 O3 InChI=1S/C14H21ClN2O3/c1-
    14(2,3)17-12(18)8-20-13-1
    0(15)5-9(7-16)6-11(13)19-
    4/h5-6H,7-8,16H2,1-4H3,(H
    ,17,18);
    HEOFBSUCMHLHRB-UHFFFAOYSA-N    		 COc1cc(CN)cc(Cl)c1OCC(=O)NC(C)(C)C; CC(C
    )(C)NC(=O)COc1c(cc(cc1Cl)CN)OC; Clc1cc(c
    c(OC)c1OCC(=O)NC(C)(C)C)CN    		 2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide
    48881 YY3
    CHEMBL3353410
    DB09330
    ZINC000098023177    		 20 C28 H33 N7 O2 InChI=1S/C28H33N7O2/c1-7-
    27(36)30-22-16-23(26(37-6
    )17-25(22)34(4)15-14-33(2
    )3)32-28-29-13-12-21(31-2
    8)20-18-35(5)24-11-9-8-10
    -19(20)24/h7-13,16-18H,1,
    14-15H2,2-6H3,(H,30,36)(H
    ,29,31,32);
    DUYJMQONPNNFPI-UHFFFAOYSA-N    		 Cn1cc(c2c1cccc2)c3ccnc(n3)Nc4cc(c(cc4OC)
    N(C)CCN(C)C)NC(=O)C=C; CN(CCN(c1cc(c(cc1
    NC(\C=C)=O)Nc2nc(ccn2)c3cn(c4c3cccc4)C)O
    C)C)C; COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc
    1Nc2nccc(n2)c3cn(C)c4ccccc34    		 N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide;
    Osimertinib;
    AZD 9291
    48882 YY4 2 C30 H33 Cl2 N7 O4 InChI=1S/C30H33Cl2N7O4/c1
    -36(2)13-8-11-24(40)37-14
    -12-21(18-37)39-28-19(16-
    33-29(35-28)34-20-9-6-5-7
    -10-20)17-38(30(39)41)27-
    25(31)22(42-3)15-23(43-4)
    26(27)32/h5-11,15-16,21H,
    12-14,17-18H2,1-4H3,(H,33
    ,34,35)/b11-8+/t21-/m0/s1;
    PBXZRBBBLQGCRI-MAIVGLDJSA-N    		 CN(C)CC=CC(=O)N1CCC(C1)N2c3c(cnc(n3)Nc4c
    cccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl; CN
    (C)C/C=C/C(=O)N1CC[C@@H](C1)N2c3c(cnc(n3
    )Nc4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)C
    l; COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c4c(C2)
    cnc(Nc3ccccc3)n4)C5CCN(C5)C([C@H]=CCN(C)
    C)=O)=O; COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cc
    ccc4)nc3N([CH]5CCN(C5)C(=O)C=CCN(C)C)C2=
    O)c1Cl; COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc
    cc4)nc3N([C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C
    2=O)c1Cl    		 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    48883 YY5 2 C27 H35 Cl2 N7 O4 InChI=1S/C27H35Cl2N7O4/c1
    -16(2)31-26-30-13-17-14-3
    5(24-22(28)19(39-5)12-20(
    40-6)23(24)29)27(38)36(25
    (17)32-26)18-9-11-34(15-1
    8)21(37)8-7-10-33(3)4/h7-
    8,12-13,16,18H,9-11,14-15
    H2,1-6H3,(H,30,31,32)/b8-
    7+/t18-/m0/s1;
    YDGYWUOFQSHNPV-DVBCCOPCSA-N    		 COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([C
    @H]4CCN(C4)C(=O)/C=C/CN(C)C)C2=O)c1Cl; C
    C(C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3C
    l)OC)OC)Cl)C4CCN(C4)C(=O)C=CCN(C)C; COc1
    cc(OC)c(Cl)c(c1Cl)N2C(N(c3c(C2)cnc(NC(C)
    C)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O; CC(
    C)Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)
    OC)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C;
    COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N([C
    H]4CCN(C4)C(=O)C=CCN(C)C)C2=O)c1Cl    		 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    48884 YY6 2 C30 H39 Cl2 N7 O4 InChI=1S/C30H39Cl2N7O4/c1
    -36(2)13-8-11-24(40)37-14
    -12-21(18-37)39-28-19(16-
    33-29(35-28)34-20-9-6-5-7
    -10-20)17-38(30(39)41)27-
    25(31)22(42-3)15-23(43-4)
    26(27)32/h8,11,15-16,20-2
    1H,5-7,9-10,12-14,17-18H2
    ,1-4H3,(H,33,34,35)/b11-8
    +/t21-/m0/s1;
    DAHHYLCBKDFNAT-MAIVGLDJSA-N    		 COc1cc(OC)c(Cl)c(c1Cl)N4Cc3cnc(NC2CCCCC2
    )nc3N(C4=O)C5CCN(C5)C([C@H]=CCN(C)C)=O;
    CN(C)CC=CC(=O)N1CCC(C1)N2c3c(cnc(n3)NC4C
    CCCC4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl; CO
    c1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N([
    C@H]5CCN(C5)C(=O)/C=C/CN(C)C)C2=O)c1Cl;
    CN(C)C/C=C/C(=O)N1CC[C@@H](C1)N2c3c(cnc(
    n3)NC4CCCCC4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC
    )Cl; COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4
    )nc3N([CH]5CCN(C5)C(=O)C=CCN(C)C)C2=O)c1
    Cl    		 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    48885 YY7
    CHEMBL4061908    		 2 C25 H31 Cl2 N7 O4 InChI=1S/C25H31Cl2N7O4/c1
    -28-24-29-12-15-13-33(22-
    20(26)17(37-4)11-18(38-5)
    21(22)27)25(36)34(23(15)3
    0-24)16-8-10-32(14-16)19(
    35)7-6-9-31(2)3/h6-7,11-1
    2,16H,8-10,13-14H2,1-5H3,
    (H,28,29,30)/b7-6+/t16-/m
    0/s1;
    QMKPEUWZSPDYPV-MOEXGYKKSA-N    		 CNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)O
    C)OC)Cl)[C@H]4CCN(C4)C(=O)/C=C/CN(C)C; C
    Nc1ncc2c(n1)N(C(=O)N(C2)c3c(c(cc(c3Cl)OC
    )OC)Cl)C4CCN(C4)C(=O)C=CCN(C)C; CNc1ncc2
    CN(C(=O)N([C@H]3CCN(C3)C(=O)/C=C/CN(C)C)
    c2n1)c4c(Cl)c(OC)cc(OC)c4Cl; CNc1ncc2CN(
    C(=O)N([CH]3CCN(C3)C(=O)C=CCN(C)C)c2n1)c
    4c(Cl)c(OC)cc(OC)c4Cl; COc1c(Cl)c(c(c(c1
    )OC)Cl)N2C(N(c3c(C2)cnc(NC)n3)C4CCN(C4)C
    ([C@H]=CCN(C)C)=O)=O    		 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    48886 YY9
    CHEMBL4096041    		 2 C31 H35 Cl2 N7 O4 InChI=1S/C31H35Cl2N7O4/c1
    -37(2)14-8-11-25(41)38-15
    -12-22(13-16-38)40-29-20(
    18-34-30(36-29)35-21-9-6-
    5-7-10-21)19-39(31(40)42)
    28-26(32)23(43-3)17-24(44
    -4)27(28)33/h5-11,17-18,2
    2H,12-16,19H2,1-4H3,(H,34
    ,35,36);
    YHIGPAIFBVOPKV-UHFFFAOYSA-N    		 CN(C)C/C=C/C(=O)N1CCC(CC1)N2c3c(cnc(n3)N
    c4ccccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl;
    COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3
    N(C5CCN(CC5)C(=O)C=CCN(C)C)C2=O)c1Cl; CN
    (C)CC=CC(=O)N1CCC(CC1)N2c3c(cnc(n3)Nc4cc
    ccc4)CN(C2=O)c5c(c(cc(c5Cl)OC)OC)Cl; COc
    1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C5
    CCN(CC5)C(=O)\C=C/CN(C)C)C2=O)c1Cl; COc1
    c(c(c(c(c1)OC)Cl)N2C(N(c4c(C2)cnc(Nc3ccc
    cc3)n4)C5CCN(CC5)C(=O)C=[C@H]CN(C)C)=O)C
    l    		 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
    48887 YYA
    ZINC000064746711    		 0 C11 H19 N O3 InChI=1S/C11H19NO3/c1-4-5
    -6-7-8(2)10(13)9(12-3)11(
    14)15/h4-6,8-10,12-13H,1,
    7H2,2-3H3,(H,14,15)/b6-5-
    /t8-,9+,10-/m1/s1;
    NEXZFPQXALQHRJ-YVAZZEHLSA-N    		 CN[C@@H]([C@H](O)[C@H](C)C\C=C/C=C)C(O)=
    O; O=C(O)C(NC)C(O)C(C\C=C/C=C)C; CC(CC=C
    C=C)C(C(C(=O)O)NC)O; C[C@H](C/C=C\C=C)[C
    @H]([C@@H](C(=O)O)NC)O; CN[CH]([CH](O)[C
    H](C)CC=CC=C)C(O)=O    		 2,4,5-trideoxy-2-(methylamino)-4-[(2Z)-penta-2,4-dien-1-yl]-L-xylonic acid
    48888 YYB 1 C7 H14 O11 S2 InChI=1S/C7H14O11S2/c1-15
    -7-5(18-20(12,13)14)2-16-
    4(6(7)8)3-17-19(9,10)11/h
    4-8H,2-3H2,1H3,(H,9,10,11
    )(H,12,13,14)/t4-,5+,6-,7
    -/m1/s1;
    DOMPCHKEFBEVFB-XZBKPIIZSA-N    		 CO[C@@H]1[C@H](CO[C@@H]([C@H]1O)COS(=O)(
    =O)O)OS(=O)(=O)O; COC1C(COC(C1O)COS(=O)(
    =O)O)OS(=O)(=O)O; O=S(=O)(O)OCC1OCC(OS(=
    O)(=O)O)C(OC)C1O; CO[C@H]1[C@H](O)[C@@H]
    (CO[S](O)(=O)=O)OC[C@@H]1O[S](O)(=O)=O;
    CO[CH]1[CH](O)[CH](CO[S](O)(=O)=O)OC[CH]
    1O[S](O)(=O)=O    		 1,5-anhydro-3-O-methyl-2,6-di-O-sulfo-D-glucitol
    48889 YYC
    CHEMBL1611405    		 8 C22 H21 N O6 S2 InChI=1S/C22H21NO6S2/c1-1
    4-4-10-19(11-5-14)30(26,2
    7)20-12-15(2)13-21(16(20)
    3)31(28,29)23-18-8-6-17(7
    -9-18)22(24)25/h4-13,23H,
    1-3H3,(H,24,25);
    VUONIWZYCHRGQL-UHFFFAOYSA-N    		 Cc1c(cc(C)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)O)
    S(=O)(=O)c1ccc(C)cc1; Cc1ccc(cc1)S(=O)(=
    O)c2cc(cc(c2C)S(=O)(=O)Nc3ccc(cc3)C(=O)O
    )C; Cc1ccc(cc1)[S](=O)(=O)c2cc(C)cc(c2C)
    [S](=O)(=O)Nc3ccc(cc3)C(O)=O    		 4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid
    48890 YYD
    ZINC000015020153    		 1 C6 H13 N O5 InChI=1S/C6H13NO5/c7-1-2-
    3(8)4(9)5(10)6(11)12-2/h2
    -6,8-11H,1,7H2/t2-,3-,4+,
    5-,6+/m1/s1;
    FXVPOMKTIZKCTJ-DVKNGEFBSA-N    		 NC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O; OC1
    C(O)C(OC(O)C1O)CN; C(C1C(C(C(C(O1)O)O)O)
    O)N; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O
    1)O)O)O)O)N; NC[C@H]1O[C@H](O)[C@H](O)[C
    @@H](O)[C@@H]1O    		 6-amino-6-deoxy-alpha-D-glucopyranose
    48891 YYG
    ZINC000058661278    		 0 C21 H29 N6 O12 P InChI=1S/C21H29N6O12P/c1-
    9-11(6-5-10(19(31)36-3)24
    -21(32)37-4)27-17(30)13-1
    6(25(2)20(27)23-9)26(8-22
    -13)18-15(29)14(28)12(39-
    18)7-38-40(33,34)35/h8,10
    ,12,14-15,18,28-29H,5-7H2
    ,1-4H3,(H,24,32)(H2,33,34
    ,35)/t10-,12+,14+,15+,18+
    /m0/s1;
    WOMRPCAFQVCGCI-QHOAOGIMSA-N    		 COC(=O)N[CH](CCc1n2C(=O)c3ncn([CH]4O[CH]
    (CO[P](O)(O)=O)[CH](O)[CH]4O)c3N(C)c2nc1
    C)C(=O)OC; Cc1c(n2c(n1)N(c3c(ncn3[C@H]4[
    C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)C2
    =O)C)CC[C@@H](C(=O)OC)NC(=O)OC; Cc1c(n2c
    (n1)N(c3c(ncn3C4C(C(C(O4)COP(=O)(O)O)O)O
    )C2=O)C)CCC(C(=O)OC)NC(=O)OC; COC(=O)N[C
    @@H](CCc1n2C(=O)c3ncn([C@@H]4O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]4O)c3N(C)c2nc1C)
    C(=O)OC; O=C(OC)C(NC(=O)OC)CCc3c(nc4N(c1
    c(ncn1C2OC(C(O)C2O)COP(=O)(O)O)C(=O)n34)
    C)C    		 4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,6-DIMETHYL-8-OXO-4,8-DIHYDRO-3H-1,3,4,5,7A-PENTAAZA-S-INDACEN-YLAMINO-BUTYRIC ACID METHYL ESTER;
    MODIFIED GUANOSINE-5'-PHOSPHATE
    48892 YYH 2 C7 H14 O6 InChI=1S/C7H14O6/c1-2(8)6
    -4(10)3(9)5(11)7(12)13-6/
    h2-12H,1H3/t2-,3-,4-,5-,6
    +,7-/m0/s1;
    PZODEECXPHBZCU-QQABCQGCSA-N    		 C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H]
    (O1)O)O)O)O)O; C[CH](O)[CH]1O[CH](O)[CH]
    (O)[CH](O)[CH]1O; C[C@H](O)[C@H]1O[C@H](
    O)[C@@H](O)[C@@H](O)[C@@H]1O; OC1C(O)C(O
    C(O)C1O)C(O)C; CC(C1C(C(C(C(O1)O)O)O)O)O    		 7-deoxy-L-glycero-alpha-D-manno-heptopyranose
    48893 YYI 2 C6 H5 F2 N O2 InChI=1S/C6H5F2NO2/c7-6(8
    )11-4-1-2-5(10)9-3-4/h1,3
    ,6H,2H2;
    GHNMFZNIJUOKAG-UHFFFAOYSA-N    		 C1C=C(C=NC1=O)OC(F)F; FC(F)OC1=CCC(=O)N=
    C1; O=C1CC=C(OC(F)F)C=N1    		 5-(difluoromethoxy)pyridin-2(3H)-one
    48894 YYJ 43 C6 H12 O18 S4 InChI=1S/C6H12O18S4/c7-6(
    2-21-26(11,12)13)5(24-28(
    17,18)19)4(23-27(14,15)16
    )3(22-6)1-20-25(8,9)10/h3
    -5,7H,1-2H2,(H,8,9,10)(H,
    11,12,13)(H,14,15,16)(H,1
    7,18,19)/t3-,4-,5+,6-/m1/
    s1;
    UCVVRDOLNRDLDM-ARQDHWQXSA-N    		 O[C]1(CO[S](O)(=O)=O)O[CH](CO[S](O)(=O)=
    O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O;
    C(C1C(C(C(O1)(COS(=O)(=O)O)O)OS(=O)(=O)
    O)OS(=O)(=O)O)OS(=O)(=O)O; O=S(=O)(O)OCC
    1OC(O)(COS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=
    O)(=O)O; C([C@@H]1[C@H]([C@@H]([C@](O1)(
    COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
    S(=O)(=O)O; O[C@]1(CO[S](O)(=O)=O)O[C@H]
    (CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@
    @H]1O[S](O)(=O)=O    		 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose
    48895 YYK
    ZINC000002042981    		 0 C6 H12 O5 InChI=1S/C6H12O5/c1-2-3(7
    )4(8)5(9)6(10)11-2/h2-10H
    ,1H3/t2-,3-,4+,5-,6-/m1/s
    1;
    SHZGCJCMOBCMKK-VFUOTHLCSA-N    		 C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]
    1O; OC1C(O)C(OC(O)C1O)C; CC1C(C(C(C(O1)O
    )O)O)O; C[C@@H]1[C@H]([C@@H]([C@H]([C@@H
    ](O1)O)O)O)O; C[CH]1O[CH](O)[CH](O)[CH](
    O)[CH]1O    		 beta-D-quinovopyranose;
    beta-D-quinovoose;
    6-deoxy-beta-D-glucopyranose;
    beta-D-quinovose;
    D-quinovose;
    quinovose
    48896 YYM
    ZINC000011524419    		 0 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3-,4-,5+/m1/s1;
    SRBFZHDQGSBBOR-AIHAYLRMSA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@H]([C@H]([C@H
    ]([C@H](O1)O)O)O)O; O[C@@H]1CO[C@H](O)[C
    @H](O)[C@@H]1O; O[CH]1CO[CH](O)[CH](O)[C
    H]1O; OC1C(O)COC(O)C1O    		 alpha-D-ribopyranose;
    alpha-D-ribose;
    D-ribose;
    ribose
    48897 YYQ 0 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5-,6+,7
    -,8+/m0/s1;
    OVRNDRQMDRJTHS-YOWKYNACSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1
    O; CC(=O)N[C@H]1[C@@H]([C@@H]([C@@H](O[C
    @H]1O)CO)O)O; CC(=O)N[C@@H]1[C@H](O)O[C@
    @H](CO)[C@@H](O)[C@H]1O; O=C(NC1C(O)C(O)
    C(OC1O)CO)C; CC(=O)NC1C(C(C(OC1O)CO)O)O    		 2-acetamido-2-deoxy-alpha-L-galactopyranose;
    N-acetyl-alpha-L-galactosamine;
    2-acetamido-2-deoxy-alpha-L-galactose;
    2-acetamido-2-deoxy-L-galactose;
    2-acetamido-2-deoxy-galactose;
    2-(acetylamino)-2-deoxy-alpha-L-galactopyranose
    48898 YYR 0 C8 H15 N O5 InChI=1S/C8H15NO5/c1-4(11
    )9-5-3-14-6(2-10)8(13)7(5
    )12/h5-8,10,12-13H,2-3H2,
    1H3,(H,9,11)/t5-,6-,7-,8-
    /m1/s1;
    VCYYRDKGHLOTQU-WCTZXXKLSA-N    		 CC(=O)N[CH]1CO[CH](CO)[CH](O)[CH]1O; CC(
    =O)N[C@@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O;
    CC(=O)NC1COC(C(C1O)O)CO; O=C(NC1C(O)C(O
    )C(OC1)CO)C; CC(=O)N[C@@H]1CO[C@@H]([C@H
    ]([C@@H]1O)O)CO    		 2-(acetylamino)-1,5-anhydro-2-deoxy-D-mannitol
    48899 YYY
    ZINC000008216241    		 12 C9 H15 N3 O10 P2 InChI=1S/C9H15N3O10P2/c10
    -7-1-2-12(9(14)11-7)8-3-5
    (13)6(21-8)4-20-24(18,19)
    22-23(15,16)17/h1-2,5-6,8
    ,13H,3-4H2,(H,18,19)(H2,1
    0,11,14)(H2,15,16,17)/t5-
    ,6+,8+/m0/s1;
    FTDHDKPUHBLBTL-SHYZEUOFSA-N    		 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O
    )(O)O)O; C1[C@@H]([C@H](O[C@H]1N2C=CC(=N
    C2=O)N)CO[P@@](=O)(O)OP(=O)(O)O)O; NC1=N
    C(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=
    O)O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1)[C@H
    ]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P](O)(O
    )=O)O2; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)
    N=C(N)C=C1)CC2O    		 DEOXYCYTIDINE DIPHOSPHATE
    48900 YYZ
    ZINC000033847518    		 1 C9 H6 Cl2 O3 InChI=1S/C9H6Cl2O3/c10-6-
    3-5(1-2-8(12)13)4-7(11)9(
    6)14/h1-4,14H,(H,12,13)/b
    2-1+;
    YCWRKUFHHMQSOU-OWOJBTEDSA-N    		 c1c(cc(c(c1Cl)O)Cl)/C=C/C(=O)O; C([C@H]=
    Cc1cc(Cl)c(O)c(c1)Cl)(O)=O; OC(=O)C=Cc1c
    c(Cl)c(O)c(Cl)c1; c1c(cc(c(c1Cl)O)Cl)C=C
    C(=O)O; OC(=O)/C=C/c1cc(Cl)c(O)c(Cl)c1    		 (2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid
    48901 YZ0
    CHEMBL4117365
    ZINC000005998341    		 1 C7 H14 O6 InChI=1S/C7H14O6/c1-12-7-
    6(11)5(10)4(9)3(2-8)13-7/
    h3-11H,2H2,1H3/t3-,4-,5+,
    6+,7-/m1/s1;
    HOVAGTYPODGVJG-ULQPCXBYSA-N    		 CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@
    H]1O; OC1C(O)C(O)C(OC1OC)CO; CO[CH]1O[CH
    ](CO)[CH](O)[CH](O)[CH]1O; COC1C(C(C(C(O
    1)CO)O)O)O; CO[C@H]1[C@H]([C@H]([C@@H]([
    C@H](O1)CO)O)O)O    		 methyl beta-D-mannopyranoside
    48902 YZ6
    ZINC000095576254    		 1 C25 H35 N O6 InChI=1S/C25H35NO6/c1-25(
    2,3)14-12-19(27)21(28)22(
    29)23(31-4)24(30)26-15-13
    -18(20-11-8-16-32-20)17-9
    -6-5-7-10-17/h5-12,14,16,
    18-19,21-23,27-29H,13,15H
    2,1-4H3,(H,26,30)/b14-12+
    /t18-,19-,21+,22-,23-/m1/
    s1;
    WQHBNFLTBJLEJU-VQDAETQCSA-N    		 O=C(NCCC(c1occc1)c2ccccc2)C(OC)C(O)C(O)C
    (O)/C=C/C(C)(C)C; CO[CH]([CH](O)[CH](O)[
    CH](O)C=CC(C)(C)C)C(=O)NCC[CH](c1occc1)c
    2ccccc2; CO[C@H]([C@H](O)[C@@H](O)[C@H](
    O)\C=C\C(C)(C)C)C(=O)NCC[C@@H](c1occc1)c
    2ccccc2; CC(C)(C)C=CC(C(C(C(C(=O)NCCC(c1
    ccccc1)c2ccco2)OC)O)O)O; CC(C)(C)/C=C/[C
    @H]([C@@H]([C@H]([C@H](C(=O)NCC[C@H](c1c
    cccc1)c2ccco2)OC)O)O)O    		 (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide
    48903 YZ9
    CHEMBL155103
    DB02728
    ZINC000000057354    		 6 C12 H10 O5 InChI=1S/C12H10O5/c1-2-16
    -11(14)9-5-7-3-4-8(13)6-1
    0(7)17-12(9)15/h3-6,13H,2
    H2,1H3;
    IETDBZQIWIJQJG-UHFFFAOYSA-N    		 CCOC(=O)C1=Cc2ccc(cc2OC1=O)O; CCOC(=O)C1
    =Cc2ccc(O)cc2OC1=O; O=C(OCC)C1=Cc2c(OC1=
    O)cc(O)cc2    		 7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER
    48904 YZE
    CHEMBL594123
    ZINC000044712565    		 1 C19 H24 I N3 O6 InChI=1S/C19H24IN3O6/c1-2
    -5-14(17(25)26)22-19(29)2
    3-15(18(27)28)6-3-4-11-21
    -16(24)12-7-9-13(20)10-8-
    12/h2,7-10,14-15H,1,3-6,1
    1H2,(H,21,24)(H,25,26)(H,
    27,28)(H2,22,23,29)/t14-,
    15-/m0/s1;
    CPITYBQMVPBERS-GJZGRUSLSA-N    		 C=CCC(C(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc(cc
    1)I)C(=O)O; C=CC[C@@H](C(=O)O)NC(=O)N[C@
    @H](CCCCNC(=O)c1ccc(cc1)I)C(=O)O; OC(=O)
    [CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](C
    C=C)C(O)=O; OC(=O)[C@H](CCCCNC(=O)c1ccc(
    I)cc1)NC(=O)N[C@@H](CC=C)C(O)=O; O=C(c1c
    cc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)C
    /C=C    		 N~2~-{[(1S)-1-carboxybut-3-en-1-yl]carbamoyl}-N~6~-[(4-iodophenyl)carbonyl]-L-lysine
    48905 YZI 1 C19 H27 Cl F N5 O2 InChI=1S/C19H27ClFN5O2/c1
    -24-4-6-25(7-5-24)19(28)2
    6-11-13(10-22)8-14(12-26)
    18(27)23-15-2-3-16(20)17(
    21)9-15/h2-3,9,13-14H,4-8
    ,10-12,22H2,1H3,(H,23,27)
    /t13-,14-/m0/s1;
    JAKJXJBBYMLBJM-KBPBESRZSA-N    		 CN1CCN(CC1)C(=O)N2C[CH](CN)C[CH](C2)C(=O
    )Nc3ccc(Cl)c(F)c3; CN1CCN(CC1)C(=O)N2CC(
    CC(C2)C(=O)Nc3ccc(c(c3)F)Cl)CN; CN1CCN(C
    C1)C(=O)N2C[C@@H](C[C@@H](C2)C(=O)Nc3ccc
    (c(c3)F)Cl)CN; CN1CCN(CC1)C(=O)N2C[C@H](
    CN)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3; O=C
    (N1CCN(C)CC1)N1CC(CC(CN)C1)C(=O)Nc1ccc(C
    l)c(F)c1    		 (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
    48906 YZK
    CHEMBL368883
    ZINC000013607175    		 6 C9 H9 N3 InChI=1S/C9H9N3/c1-8-11-5
    -6-12(8)9-3-2-4-10-7-9/h2
    -7H,1H3;
    MNHXJOCWNHZKLQ-UHFFFAOYSA-N    		 Cc1nccn1c2cccnc2; Cc1nccn1c1cnccc1 (3M)-3-(2-methyl-1H-imidazol-1-yl)pyridine
    48907 YZM
    ZINC000000156273    		 1 C8 H8 N2 O2 InChI=1S/C8H8N2O2/c9-8(12
    )10-7(11)6-4-2-1-3-5-6/h1
    -5H,(H3,9,10,11,12);
    HRYILSDLIGTCOP-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)NC(=O)N; NC(=O)NC(=O)c1cc
    ccc1; O=C(NC(=O)N)c1ccccc1    		 N-carbamoylbenzamide
    48908 YZS 9 C24 H41 N8 O20 P3 S InChI=1S/C24H41N8O20P3S/c
    1-12(56(45,46)47)21(36)28
    -7-6-26-14(33)4-5-27-22(3
    7)18(35)24(2,3)9-49-55(43
    ,44)52-54(41,42)48-8-13-1
    7(51-53(38,39)40)16(34)23
    (50-13)32-11-31-15-19(25)
    29-10-30-20(15)32/h10-13,
    16-18,23,34-35H,4-9H2,1-3
    H3,(H,26,33)(H,27,37)(H,2
    8,36)(H,41,42)(H,43,44)(H
    2,25,29,30)(H2,38,39,40)(
    H,45,46,47)/t12-,13+,16+,
    17+,18-,23+/m0/s1;
    IUFNAUQYWOGJPI-CLSLWNEHSA-N    		 CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O)S(=O)(=O)O; C[C@@H](C(=O
    )NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](
    O)(=O)=O; C[C@@H](C(=O)NCCNC(=O)CCNC(=O)
    [C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H
    ]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O
    )OP(=O)(O)O)O)S(=O)(=O)O; O=P(OC1C(OC(C1
    O)n2cnc3c2ncnc3N)COP(OP(O)(=O)OCC(C)(C)C
    (O)C(=O)NCCC(NCCNC(=O)C(S(O)(=O)=O)C)=O)
    (=O)O)(O)O; C[CH](C(=O)NCCNC(=O)CCNC(=O)
    [CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23)[S](O)(=O)=O    		 (2S)-sulfonatepropionyl-amino(dethia)-CoA;
    (2~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]me thoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]- 1-oxidanylidene-propane-2-sulfonic acid
    48909 YZT 16 C6 H12 O8 S InChI=1S/C6H12O8S/c7-3-2(
    1-15(11,12)13)14-6(10)5(9
    )4(3)8/h2-10H,1H2,(H,11,1
    2,13)/t2-,3-,4+,5-,6-/m1/
    s1;
    QFBWOLBPVQLZEH-VFUOTHLCSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)
    O)O)O)S(=O)(=O)O; C(C1C(C(C(C(O1)O)O)O)O
    )S(=O)(=O)O; O=S(=O)(O)CC1OC(O)C(O)C(O)C
    1O; O[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH
    ](O)[CH]1O; O[C@@H]1O[C@H](C[S](O)(=O)=O
    )[C@@H](O)[C@H](O)[C@H]1O    		 6-deoxy-6-sulfo-beta-D-glucopyranose
    48910 YZV 1 C21 H29 F2 N5 O2 InChI=1S/C21H29F2N5O2/c22
    -21(23,16-8-4-3-5-9-16)18
    (29)13-11-17-12-14-20(30)
    28(17)15-7-2-1-6-10-19-24
    -26-27-25-19/h3-5,8-9,11,
    13,17-18,20,29-30H,1-2,6-
    7,10,12,14-15H2,(H,24,25,
    26,27)/b13-11+/t17-,18-,2
    0-/m0/s1;
    RHJPBVJRZZPQQD-JJNVXMGCSA-N    		 c1ccc(cc1)C([C@H](/C=C/[C@H]2CC[C@@H](N2
    CCCCCCc3[nH]nnn3)O)O)(F)F; c1ccc(cc1)C(C
    (C=CC2CCC(N2CCCCCCc3[nH]nnn3)O)O)(F)F; O
    [CH]1CC[CH](C=C[CH](O)C(F)(F)c2ccccc2)N1
    CCCCCCc3[nH]nnn3; O[C@H]1CC[C@H](/C=C/[C
    @H](O)C(F)(F)c2ccccc2)N1CCCCCCc3[nH]nnn3
    ; FC(F)(c1ccccc1)C(O)/C=C/C1CCC(O)N1CCCC
    CCc1nnn[NH]1    		 (2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol
    48911 YZY
    ZINC000040164793    		 70 C37 H70 O5 InChI=1S/C37H70O5/c1-3-5-
    7-9-11-13-15-17-18-20-21-
    23-25-27-29-31-36(39)41-3
    4-35(33-38)42-37(40)32-30
    -28-26-24-22-19-16-14-12-
    10-8-6-4-2/h17-18,35,38H,
    3-16,19-34H2,1-2H3/b18-17
    -/t35-/m0/s1;
    DOZKMFVMCATMEH-OZKTZCCCSA-N    		 CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CC
    CCCCC\C=C/CCCCCCCC; CCCCCCCCCCCCCCCC(=O)
    OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCC
    CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C
    =C\CCCCCCCC; O=C(OC(CO)COC(=O)CCCCCCC\C=
    C/CCCCCCCC)CCCCCCCCCCCCCCC; CCCCCCCCCCCC
    CCCC(=O)O[CH](CO)COC(=O)CCCCCCCC=CCCCCCC
    CC    		 (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate
    48912 Z
    ZINC000013546358    		 0 C9 H13 N2 O7 P InChI=1S/C9H13N2O7P/c12-6
    -4-8(11-3-1-2-10-9(11)13)
    18-7(6)5-17-19(14,15)16/h
    1-3,6-8,12H,4-5H2,(H2,14,
    15,16)/t6-,7+,8+/m0/s1;
    KOQACCDGALTLCX-XLPZGREQSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=CC=NC2=O)COP(=
    O)(O)O)O; O=C1N=CC=CN1C2OC(C(O)C2)COP(=O
    )(O)O; C1C(C(OC1N2C=CC=NC2=O)COP(=O)(O)O
    )O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=
    CC=NC2=O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O
    )(O)=O)N2C=CC=NC2=O    		 1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)PYRIMIDIN-2(1H)-ONE;
    2'-DEOXYZEBULARINE-5'-MONOPHOSPHATE
    48913 Z00 2 C19 H19 Cl F3 N5 O2 S2 InChI=1S/C19H19ClF3N5O2S2
    /c1-11(2)17-26-27-18(31-1
    7)28-32(29,30)14-5-3-12(4
    -6-14)7-8-24-16-15(20)9-1
    3(10-25-16)19(21,22)23/h3
    -6,9-11H,7-8H2,1-2H3,(H,2
    4,25)(H,27,28);
    GDSMHVUQGITIAD-UHFFFAOYSA-N    		 CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNc3c
    (cc(cn3)C(F)(F)F)Cl; CC(C)c1sc(N[S](=O)(
    =O)c2ccc(CCNc3ncc(cc3Cl)C(F)(F)F)cc2)nn1    		 4-[2-[[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]AMINO]ETHYL]-N-(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)BENZENESULFONAMIDE
    48914 Z01
    ZINC000098209654    		 0 C8 H16 N2 O3 InChI=1S/C8H16N2O3/c1-8(2
    ,3)7(13)10-4-5(9)6(11)12/
    h5H,4,9H2,1-3H3,(H,10,13)
    (H,11,12)/t5-/m0/s1;
    YGQJWXCFMYPOHQ-YFKPBYRVSA-N    		 CC(C)(C)C(=O)NC[C@@H](C(=O)O)N; CC(C)(C)
    C(=O)NC[C@H](N)C(O)=O; CC(C)(C)C(=O)NC[C
    H](N)C(O)=O; CC(C)(C)C(=O)NCC(C(=O)O)N;
    O=C(NCC(N)C(=O)O)C(C)(C)C    		 3-[(2,2-dimethylpropanoyl)amino]-L-alanine
    48915 Z02
    CHEMBL1316473    		 1 C13 H12 N4 O3 InChI=1S/C13H12N4O3/c14-1
    3(18)11-7-10(17(19)20)4-5
    -12(11)16-8-9-3-1-2-6-15-
    9/h1-7,16H,8H2,(H2,14,18);
    WHRVUTPLBUMBMW-UHFFFAOYSA-N    		 c1ccnc(c1)CNc2ccc(cc2C(=O)N)[N+](=O)[O-]
    ; NC(=O)c1cc(ccc1NCc2ccccn2)[N+]([O-])=O
    ; [O-][N+](=O)c2ccc(NCc1ncccc1)c(C(=O)N)
    c2    		 5-nitro-2-[(pyridin-2-ylmethyl)amino]benzamide
    48916 Z04
    ZINC000095920639    		 1 C16 H19 N7 O4 InChI=1S/C16H19N7O4/c17-1
    5(24)11-5-14(23(25)26)13(
    22-1-3-27-4-2-22)6-12(11)
    19-7-10-8-20-16(18)21-9-1
    0/h5-6,8-9,19H,1-4,7H2,(H
    2,17,24)(H2,18,20,21);
    HIONZGBUTNQAJK-UHFFFAOYSA-N    		 c1c(c(cc(c1[N+](=O)[O-])N2CCOCC2)NCc3cnc
    (nc3)N)C(=O)N; [O-][N+](=O)c2cc(C(=O)N)c
    (NCc1cnc(nc1)N)cc2N3CCOCC3; NC(=O)c1cc(c
    (cc1NCc2cnc(N)nc2)N3CCOCC3)[N+]([O-])=O    		 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4-yl)-5-nitrobenzamide
    48917 Z06
    ZINC000199226870    		 2 C9 H11 B N O6 InChI=1S/C9H11BNO6/c1-5(1
    2)11-8-3-6(9(13)14)2-7(4-
    8)10(15,16)17/h2-4,15-17H
    ,1H3,(H,11,12)(H,13,14)/q
    -1;
    ZONDIXDEBAKRPT-UHFFFAOYSA-N    		 CC(=O)Nc1cc(cc(c1)[B-](O)(O)O)C(O)=O; [B
    -](c1cc(cc(c1)NC(=O)C)C(=O)O)(O)(O)O    		 (3-acetamido-5-carboxy-phenyl)-trihydroxy-boron
    48918 Z07
    CHEMBL5220787
    ZINC000003888718    		 1 C8 H5 F3 N2 S InChI=1S/C8H5F3N2S/c9-8(1
    0,11)4-2-1-3-5-6(4)13-7(1
    2)14-5/h1-3H,(H2,12,13);
    FGZBTCDIPNGYRC-UHFFFAOYSA-N    		 Nc1sc2cccc(c2n1)C(F)(F)F; c1cc(c2c(c1)sc
    (n2)N)C(F)(F)F; FC(F)(F)c1cccc2sc(N)nc12    		 4-(trifluoromethyl)-1,3-benzothiazol-2-amine
    48919 Z0A
    ZINC000098209655    		 0 C10 H18 N2 O2 InChI=1S/C10H18N2O2/c1-7(
    13)2-3-9(11)6-8-4-5-12-10
    (8)14/h8-9H,2-6,11H2,1H3,
    (H,12,14)/t8-,9+/m0/s1;
    GWPIOALDPNACHZ-DTWKUNHWSA-N    		 CC(=O)CCC(CC1CCNC1=O)N; O=C1NCCC1CC(N)CC
    C(=O)C; CC(=O)CC[C@H](C[C@@H]1CCNC1=O)N;
    CC(=O)CC[CH](N)C[CH]1CCNC1=O; CC(=O)CC[
    C@@H](N)C[C@@H]1CCNC1=O    		 (3S)-3-[(2R)-2-amino-5-oxohexyl]pyrrolidin-2-one
    48920 Z0B 1 C10 H6 N2 S InChI=1S/C10H6N2S/c1-3-11
    -6-9-7(1)5-12-10-8(9)2-4-
    13-10/h1-6H;
    VATAXIZKQYLONB-UHFFFAOYSA-N    		 c1cncc2c1cnc3c2ccs3; n2cc1ccncc1c3c2scc3
    ; s1ccc2c1ncc3ccncc23    		 thieno[2,3-c][2,6]naphthyridine
    48921 Z0F
    ZINC000001530434    		 0 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3+,4-,5+,6+/m
    0/s1;
    WQZGKKKJIJFFOK-DSOBHZJASA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; C([C@H]1[C@H](
    [C@@H]([C@H]([C@@H](O1)O)O)O)O)O; OC[C@@
    H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O;
    OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O; OC1
    C(O)C(OC(O)C1O)CO    		 alpha-L-idopyranose;
    alpha-L-idose;
    L-idose;
    idose
    48922 Z0I
    ZINC000044628667    		 3 C10 H10 N2 O InChI=1S/C10H10N2O/c1-7(1
    3)12-9-4-2-3-8-5-6-11-10(
    8)9/h2-6,11H,1H3,(H,12,13
    );
    DCOHDTHCOCZQTO-UHFFFAOYSA-N    		 CC(=O)Nc1cccc2c1[nH]cc2; CC(=O)Nc1cccc2c
    c[nH]c12; CC(=O)Nc1cccc2cc[NH]c12    		 N-(1H-indol-7-yl)acetamide
    48923 Z0M
    ZINC000064746713    		 2 C19 H25 N3 O4 S InChI=1S/C19H25N3O4S/c23-
    11-14-17(25)18(26)16(21-1
    5(24)8-9-27)19-20-13(10-2
    2(14)19)7-6-12-4-2-1-3-5-
    12/h1-5,10,14,16-18,23,25
    -27H,6-9,11H2,(H,21,24)/t
    14-,16-,17-,18-/m1/s1;
    ZEEDRHPJCAOZKV-VDHUWJSZSA-N    		 c1ccc(cc1)CCc2cn3c(n2)[C@@H]([C@H]([C@@H
    ]([C@H]3CO)O)O)NC(=O)CCS; OC[C@@H]1[C@@H
    ](O)[C@H](O)[C@@H](NC(=O)CCS)c2nc(CCc3cc
    ccc3)cn12; O=C(NC2c1nc(cn1C(C(O)C2O)CO)C
    Cc3ccccc3)CCS; OC[CH]1[CH](O)[CH](O)[CH]
    (NC(=O)CCS)c2nc(CCc3ccccc3)cn12; c1ccc(c
    c1)CCc2cn3c(n2)C(C(C(C3CO)O)O)NC(=O)CCS    		 N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDIN-8-YL]-3-SULFANYLPROPANAMIDE;
    GLCNACSTATIN F
    48924 Z0O
    CHEMBL1490765
    ZINC000001188386    		 1 C13 H16 N4 O InChI=1S/C13H16N4O/c1-13(
    2,3)17-12(18)16-9-4-5-10-
    11(8-9)15-7-6-14-10/h4-8H
    ,1-3H3,(H2,16,17,18);
    LTTKIGSXIAQOSY-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)Nc1ccc2nccnc2c1; O=C(NC(C)
    (C)C)Nc1cc2nccnc2cc1; CC(C)(C)NC(=O)Nc1c
    cc2c(c1)nccn2    		 1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA
    48925 Z0P
    ZINC000040164687    		 8 C37 H70 O5 InChI=1S/C37H70O5/c1-3-5-
    7-9-11-13-15-17-18-20-22-
    24-26-28-30-32-37(40)42-3
    5(33-38)34-41-36(39)31-29
    -27-25-23-21-19-16-14-12-
    10-8-6-4-2/h13,15,35,38H,
    3-12,14,16-34H2,1-2H3/b15
    -13-/t35-/m0/s1;
    IIEPDWHEGOSXLD-NMYQGLQJSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
    CCC=CCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H]
    (CO)OC(=O)CCCCCCCCC/C=C\CCCCCC; O=C(OC(C
    O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCC\C=C/C
    CCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC
    (=O)CCCCCCCCC\C=C/CCCCCC; CCCCCCCCCCCCCC
    CC(=O)OC[CH](CO)OC(=O)CCCCCCCCCC=CCCCCCC    		 (2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z)-octadec-11-enoate
    48926 Z0W 1 C10 H7 N3 InChI=1S/C10H7N3/c1-2-4-8
    -7(3-1)10-9(13-8)5-11-6-1
    2-10/h1-6,13H;
    IADMQABXGAXDPF-UHFFFAOYSA-N    		 n1cc3c(nc1)c2c(cccc2)n3; c1ccc2c(c1)c3c(
    [nH]2)cncn3; [nH]1c2ccccc2c3ncncc13    		 5H-pyrimido[5,4-b]indole
    48927 Z10
    ZINC000199226852    		 1 C15 H16 B F N O4 InChI=1S/C15H16BFNO4/c1-1
    0(16(20,21)22)18-15(19)14
    -12(8-5-9-13(14)17)11-6-3
    -2-4-7-11/h2-10,20-22H,1H
    3,(H,18,19)/q-1/t10-/m1/s
    1;
    OAGWFGAMTLQXFP-SNVBAGLBSA-N    		 C[C@@H](NC(=O)c1c(F)cccc1c2ccccc2)[B-](O
    )(O)O; [B-](C(C)NC(=O)c1c(cccc1F)c2ccccc
    2)(O)(O)O; C[CH](NC(=O)c1c(F)cccc1c2cccc
    c2)[B-](O)(O)O; [B-]([C@@H](C)NC(=O)c1c(
    cccc1F)c2ccccc2)(O)(O)O    		 [(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron
    48928 Z12
    CHEMBL1236924
    DB05490
    ZINC000006485945    		 1 C21 H12 Cl4 N2 O3 S InChI=1S/C21H12Cl4N2O3S/c
    22-13-5-6-20(16(23)8-13)3
    1(28,29)27-14-9-17(24)21(
    18(25)10-14)30-15-7-12-3-
    1-2-4-19(12)26-11-15/h1-1
    1,27H;
    NMRWDFUZLLQSBN-UHFFFAOYSA-N    		 Clc1ccc(c(Cl)c1)[S](=O)(=O)Nc2cc(Cl)c(Oc
    3cnc4ccccc4c3)c(Cl)c2; c1ccc2c(c1)cc(cn2
    )Oc3c(cc(cc3Cl)NS(=O)(=O)c4ccc(cc4Cl)Cl)
    Cl; Clc1ccc(c(Cl)c1)S(=O)(=O)Nc4cc(Cl)c(
    Oc2cc3ccccc3nc2)c(Cl)c4    		 2,4-dichloro-N-[3,5-dichloro-4-(quinolin-3-yloxy)phenyl]benzenesulfonamide
    48929 Z13 2 C16 H11 F6 N InChI=1S/C16H11F6N/c17-15
    (18,19)13-5-1-11(2-6-13)9
    -23-10-12-3-7-14(8-4-12)1
    6(20,21)22/h1-9H,10H2;
    ZQHUZWLWETYCDW-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(CN=Cc2ccc(cc2)C(F)(F)F)cc1
    ; FC(F)(F)c2ccc(/C=N/Cc1ccc(cc1)C(F)(F)F
    )cc2; c1cc(ccc1CN=Cc2ccc(cc2)C(F)(F)F)C(
    F)(F)F    		 (E)-N-[4-(trifluoromethyl)benzyl]-1-[4-(trifluoromethyl)phenyl]methanimine
    48930 Z14
    ZINC000095920638    		 1 C17 H22 N8 O3 InChI=1S/C17H22N8O3/c18-1
    1-1-3-24(4-2-11)14-6-13(1
    2(16(19)26)5-15(14)25(27)
    28)21-7-10-8-22-17(20)23-
    9-10/h5-6,8-9,11,21H,1-4,
    7,18H2,(H2,19,26)(H2,20,2
    2,23);
    YOJFGNJSVVXBNX-UHFFFAOYSA-N    		 NC1CCN(CC1)c2cc(NCc3cnc(N)nc3)c(cc2[N+](
    [O-])=O)C(N)=O; [O-][N+](=O)c2cc(C(=O)N)
    c(NCc1cnc(nc1)N)cc2N3CCC(N)CC3; c1c(c(cc
    (c1[N+](=O)[O-])N2CCC(CC2)N)NCc3cnc(nc3)
    N)C(=O)N    		 4-(4-aminopiperidin-1-yl)-2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitrobenzamide
    48931 Z15
    CHEMBL1738938
    ZINC000066156449    		 3 C12 H15 Cl O7 InChI=1S/C12H15ClO7/c13-5
    -2-6(15)4(1-7(5)16)12-11(
    19)10(18)9(17)8(3-14)20-1
    2/h1-2,8-12,14-19H,3H2/t8
    -,9-,10+,11-,12+/m1/s1;
    LHMIFDKRIZSEFV-ZIQFBCGOSA-N    		 c1c(c(cc(c1O)Cl)O)C2C(C(C(C(O2)CO)O)O)O;
    OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1
    O)c2cc(O)c(Cl)cc2O; OC[CH]1O[CH]([CH](O)
    [CH](O)[CH]1O)c2cc(O)c(Cl)cc2O; Clc1c(O)
    cc(c(O)c1)C2OC(CO)C(O)C(O)C2O; c1c(c(cc(
    c1O)Cl)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H]
    (O2)CO)O)O)O    		 (1S)-1,5-anhydro-1-(4-chloro-2,5-dihydroxyphenyl)-D-glucitol
    48932 Z16
    CHEMBL1738939
    ZINC000066156451    		 1 C12 H15 Cl O7 InChI=1S/C12H15ClO7/c13-6
    -2-4(15)1-5(8(6)16)12-11(
    19)10(18)9(17)7(3-14)20-1
    2/h1-2,7,9-12,14-19H,3H2/
    t7-,9-,10+,11-,12+/m1/s1;
    SCGLZDHCPHCUAO-URYVQPGZSA-N    		 Clc1cc(O)cc(c1O)C2OC(CO)C(O)C(O)C2O; c1c
    (cc(c(c1[C@H]2[C@@H]([C@H]([C@@H]([C@H](
    O2)CO)O)O)O)O)Cl)O; OC[CH]1O[CH]([CH](O)
    [CH](O)[CH]1O)c2cc(O)cc(Cl)c2O; OC[C@H]1
    O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)
    cc(Cl)c2O; c1c(cc(c(c1C2C(C(C(C(O2)CO)O)
    O)O)O)Cl)O    		 (1S)-1,5-anhydro-1-(3-chloro-2,5-dihydroxyphenyl)-D-glucitol
    48933 Z17
    ZINC000095920570    		 2 C11 H13 N5 O4 InChI=1S/C11H13N5O4/c1-4(
    3-5(17)18)7-8(19)6-9(16(2
    )15-7)13-11(12)14-10(6)20
    /h4H,3H2,1-2H3,(H,17,18)(
    H3,12,13,14,20)/t4-/m1/s1;
    SXWJQNIIWHUAJQ-SCSAIBSYSA-N    		 O=C(O)CC(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)
    C; C[CH](CC(O)=O)C1=NN(C)C2=C(C(=O)NC(=N
    2)N)C1=O; CC(CC(=O)O)C1=NN(C2=C(C1=O)C(=
    O)NC(=N2)N)C; C[C@H](CC(=O)O)C1=NN(C2=C(
    C1=O)C(=O)NC(=N2)N)C; C[C@H](CC(O)=O)C1=
    NN(C)C2=C(C(=O)NC(=N2)N)C1=O    		 (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid
    48934 Z18
    ZINC000095921022    		 2 C21 H35 N O5 InChI=1S/C21H35NO5/c1-8-1
    8-13(2)9-10-17(23)14(3)11
    -15(4)20(16(5)21(25)26-18
    )27-19(24)12-22(6)7/h9-10
    ,13-16,18,20H,8,11-12H2,1
    -7H3/b10-9+/t13-,14-,15+,
    16-,18-,20+/m1/s1;
    ZTAVKALHSBCIRD-ABXOMAQFSA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CN(C)
    C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C;
    CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)OC(=O)C
    N(C)C)C)C)C; CC[C@@H]1[C@@H](/C=C/C(=O)[
    C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)OC(
    =O)CN(C)C)C)C)C; CC[CH]1OC(=O)[CH](C)[CH
    ](OC(=O)CN(C)C)[CH](C)C[CH](C)C(=O)C=C[C
    H]1C; O=C1OC(C(C=CC(=O)C(CC(C)C(OC(=O)CN
    (C)C)C1C)C)C)CC    		 (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate
    48935 Z19
    ZINC000000081541    		 1 C8 H8 N4 O InChI=1S/C8H8N4O/c9-10-8(
    13)7-5-3-1-2-4-6(5)11-12-
    7/h1-4H,9H2,(H,10,13)(H,1
    1,12);
    JOUPSJAGJHYWLM-UHFFFAOYSA-N    		 c1ccc2c(c1)c(n[nH]2)C(=O)NN; NNC(=O)c1n[
    nH]c2ccccc12; O=C(c2nnc1ccccc12)NN    		 1H-indazole-3-carbohydrazide
    48936 Z1B 3 C39 H49 F2 N5 O9 S InChI=1S/C39H49F2N5O9S/c1
    -38(2,3)33(44-37(50)55-39
    (4,5)6)36(49)46-21-24(18-
    30(46)35(48)43-29(20-32(4
    0)41)34(47)45-56(51,52)25
    -14-15-25)54-31-19-27(22-
    11-9-8-10-12-22)42-28-17-
    23(53-7)13-16-26(28)31/h8
    -13,16-17,19,24-25,29-30,
    32-33H,14-15,18,20-21H2,1
    -7H3,(H,43,48)(H,44,50)(H
    ,45,47)/t24-,29+,30+,33-/
    m1/s1;
    LGOOHMFDMLUYDW-RXAGJDKHSA-N    		 CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC(CC(F)F)C(
    =O)NS(=O)(=O)C2CC2)Oc3cc(nc4c3ccc(c4)OC)
    c5ccccc5)NC(=O)OC(C)(C)C; C4(Oc3c1c(cc(c
    c1)OC)nc(c2ccccc2)c3)CN(C(C4)C(=O)NC(C(N
    S(C5CC5)(=O)=O)=O)CC(F)F)C(C(NC(=O)OC(C)
    (C)C)C(C)(C)C)=O; COc1ccc2c(O[CH]3C[CH](
    N(C3)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)
    C(=O)N[CH](CC(F)F)C(=O)N[S](=O)(=O)C4CC4
    )cc(nc2c1)c5ccccc5; COc1ccc2c(O[C@@H]3C[
    C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(
    C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)N[S](=O)
    (=O)C4CC4)cc(nc2c1)c5ccccc5; CC(C)(C)[C@
    @H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C
    C(F)F)C(=O)NS(=O)(=O)C2CC2)Oc3cc(nc4c3cc
    c(c4)OC)c5ccccc5)NC(=O)OC(C)(C)C    		 N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
    48937 Z1E
    CHEMBL4160876    		 2 C34 H44 Cl F2 N5 O9 S InChI=1S/C34H44ClF2N5O9S/
    c1-32(2,3)25(39-31(46)51-
    33(4,5)6)29(44)42-16-18(5
    0-28-21-12-17(35)8-11-20(
    21)24(49-7)15-38-28)13-23
    (42)27(43)40-34(14-22(34)
    26(36)37)30(45)41-52(47,4
    8)19-9-10-19/h8,11-12,15,
    18-19,22-23,25-26H,9-10,1
    3-14,16H2,1-7H3,(H,39,46)
    (H,40,43)(H,41,45)/t18-,2
    2+,23+,25-,34-/m1/s1;
    PSVSXONHXYMVQH-GGFAASIMSA-N    		 CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C(F)F
    )C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)
    OC)Cl)NC(=O)OC(C)(C)C; COc1cnc(O[CH]2C[C
    H](N(C2)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C
    )C)C(=O)N[C]3(C[CH]3C(F)F)C(=O)N[S](=O)(
    =O)C4CC4)c5cc(Cl)ccc15; CC(C)(C)[C@@H](C
    (=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]
    2C(F)F)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5
    c(cn4)OC)Cl)NC(=O)OC(C)(C)C; COc1cnc(O[C
    @@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)
    (C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C(F)F)
    C(=O)N[S](=O)(=O)C4CC4)c5cc(Cl)ccc15; C1
    (C(C1)C(F)F)(NC(C2N(C(C(NC(OC(C)(C)C)=O)
    C(C)(C)C)=O)CC(C2)Oc4c3cc(ccc3c(cn4)OC)C
    l)=O)C(NS(C5CC5)(=O)=O)=O    		 N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide
    48938 Z1I 1 C21 H31 Cl F N5 O2 InChI=1S/C21H31ClFN5O2/c1
    -13-9-27(10-14(2)26(13)3)
    21(30)28-11-15(8-24)6-16(
    12-28)20(29)25-17-4-5-18(
    22)19(23)7-17/h4-5,7,13-1
    6H,6,8-12,24H2,1-3H3,(H,2
    5,29)/t13-,14+,15-,16-/m0
    /s1;
    HRIQFADDJYTHCU-FZKCQIBNSA-N    		 C[C@@H]1CN(C[C@@H](N1C)C)C(=O)N2C[C@@H](
    C[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)CN; CC1
    CN(CC(C)N1C)C(=O)N1CC(CC(CN)C1)C(=O)Nc1c
    cc(Cl)c(F)c1; C[C@H]1CN(C[C@@H](C)N1C)C(
    =O)N2C[C@H](CN)C[C@@H](C2)C(=O)Nc3ccc(Cl
    )c(F)c3; CC1CN(CC(N1C)C)C(=O)N2CC(CC(C2)
    C(=O)Nc3ccc(c(c3)F)Cl)CN; C[CH]1CN(C[CH]
    (C)N1C)C(=O)N2C[CH](CN)C[CH](C2)C(=O)Nc3
    ccc(Cl)c(F)c3    		 (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
    48939 Z1L
    ZINC000143772888    		 1 C10 H11 N O2 InChI=1S/C10H11NO2/c12-9(
    13)10(6-7-10)11-8-4-2-1-3
    -5-8/h1-5,11H,6-7H2,(H,12
    ,13);
    PEQKOXWTSSMZHA-UHFFFAOYSA-N    		 O=C(O)C1(Nc2ccccc2)CC1; c1ccc(cc1)NC2(CC
    2)C(=O)O; OC(=O)C1(CC1)Nc2ccccc2    		 1-anilinocyclopropane-1-carboxylic acid
    48940 Z1T
    CHEMBL5408084
    ZINC000040164306    		 17 C42 H83 N O3 InChI=1S/C42H83NO3/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
    35,37,40-41,44-45H,3-34,3
    6,38-39H2,1-2H3,(H,43,46)
    /b37-35+/t40-,41+/m0/s1;
    ZJVVOYPTFQEGPH-AUTSUKAISA-N    		 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[
    C@@H](C=CCCCCCCCCCCCCC)O; CCCCCCCCCCCCCC
    CCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CC
    CCCCCCCCCCC; O=C(NC(CO)C(O)/C=C/CCCCCCCC
    CCCCC)CCCCCCCCCCCCCCCCCCCCCCC; CCCCCCCCC
    CCCCCCCCCCCCCCC(=O)N[CH](CO)[CH](O)C=CCC
    CCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCC(=O
    )NC(CO)C(C=CCCCCCCCCCCCCC)O    		 N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracosanamide
    48941 Z1Z 1 C20 H27 Cl F N5 O4 InChI=1S/C20H27ClFN5O4/c2
    1-16-2-1-15(8-17(16)22)24
    -19(30)14-7-13(12-28)10-2
    7(11-14)20(31)26-5-3-25(4
    -6-26)18(29)9-23/h1-2,8,1
    3-14,28H,3-7,9-12,23H2,(H
    ,24,30)/t13-,14+/m1/s1;
    IUMJQOWKMYPJNQ-KGLIPLIRSA-N    		 NCC(=O)N1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H
    ](C2)C(=O)Nc3ccc(Cl)c(F)c3; O=C(N1CC(CC(
    CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(
    =O)CN; c1cc(c(cc1NC(=O)[C@H]2C[C@H](CN(C
    2)C(=O)N3CCN(CC3)C(=O)CN)CO)F)Cl; NCC(=O
    )N1CCN(CC1)C(=O)N2C[CH](CO)C[CH](C2)C(=O
    )Nc3ccc(Cl)c(F)c3; c1cc(c(cc1NC(=O)C2CC(
    CN(C2)C(=O)N3CCN(CC3)C(=O)CN)CO)F)Cl    		 (3S,5R)-N-(4-chloro-3-fluorophenyl)-1-(4-glycylpiperazine-1-carbonyl)-5-(hydroxymethyl)piperidine-3-carboxamide
    48942 Z20
    ZINC000033921629    		 1 C16 H10 Cl N3 O4 S InChI=1S/C16H10ClN3O4S/c1
    7-10-3-1-2-4-11(10)18-16-
    19-15(22)14(25-16)8-9-5-6
    -13(21)12(7-9)20(23)24/h1
    -8,21H,(H,18,19,22)/b14-8
    -;
    SHXHWOPEFBMMKJ-ZSOIEALJSA-N    		 c1ccc(c(c1)/N=C\2/NC(=O)/C(=C/c3ccc(c(c3
    )[N+](=O)[O-])O)/S2)Cl; Oc1ccc(\C=C\2SC(
    NC\2=O)=Nc3ccccc3Cl)cc1[N+]([O-])=O; c1c
    cc(c(c1)N=C2NC(=O)C(=Cc3ccc(c(c3)[N+](=O
    )[O-])O)S2)Cl; [O-][N+](=O)c1c(O)ccc(c1)
    \C=C3/S/C(=N\c2c(Cl)cccc2)NC3=O; Oc1ccc(
    C=C2SC(NC2=O)=Nc3ccccc3Cl)cc1[N+]([O-])=
    O    		 (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrobenzylidene)-1,3-thiazolidin-4-one
    48943 Z21
    ZINC000035086791    		 1 C10 H9 Br N6 O InChI=1S/C10H9BrN6O/c1-2-
    17-6-3-7(11)13-4-5(6)14-1
    0(17)8-9(12)16-18-15-8/h3
    -4H,2H2,1H3,(H2,12,16);
    BDVLCOBTGBLROW-UHFFFAOYSA-N    		 CCn1c2cc(Br)ncc2nc1c3nonc3N; CCn1c2cc(nc
    c2nc1c3c(non3)N)Br; Brc1ncc2nc(n(c2c1)CC
    )c3nonc3N    		 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
    48944 Z22
    CHEMBL1236925
    ZINC000004268917    		 1 C2 H6 O2 S2 InChI=1S/C2H6O2S2/c1-5-6(
    2,3)4/h1-2H3;
    XYONNSVDNIRXKZ-UHFFFAOYSA-N    		 CSS(=O)(=O)C; CS[S](C)(=O)=O S-methyl methanesulfonothioate;
    S-Methyl methanethiosulfonate
    48945 Z23 0 C20 H19 F2 N5 O2 InChI=1S/C20H17F2N5O2/c1-
    10-15(21)19(28-13-6-2-4-1
    1(8-13)17(23)24)27-20(16(
    10)22)29-14-7-3-5-12(9-14
    )18(25)26/h2-9H,1H3,(H3,2
    3,24)(H3,25,26)/p+2;
    ZXIHYCYAQUQHSG-UHFFFAOYSA-P    		 Fc3c(Oc1cc(C(=[NH2+])\N)ccc1)nc(Oc2cccc(
    C(=[NH2+])\N)c2)c(F)c3C; Cc1c(F)c(Oc2ccc
    c(c2)C(N)=[NH2+])nc(Oc3cccc(c3)C(N)=[NH2
    +])c1F; Cc1c(c(nc(c1F)Oc2cccc(c2)C(=[NH2
    +])N)Oc3cccc(c3)C(=[NH2+])N)F    		 DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE;
    ZK-805623
    48946 Z24 1 C11 H11 F2 N O3 InChI=1S/C11H11F2NO3/c12-
    7-1-2-9(8(13)4-7)14-5-6(1
    1(16)17)3-10(14)15/h1-2,4
    ,6,10,15H,3,5H2,(H,16,17)
    /t6-,10-/m1/s1;
    HKKAZODAIOIPGM-LHLIQPBNSA-N    		 O[C@@H]1C[C@H](CN1c2ccc(F)cc2F)C(O)=O; c
    1cc(c(cc1F)F)N2C[C@@H](C[C@H]2O)C(=O)O;
    c1cc(c(cc1F)F)N2CC(CC2O)C(=O)O; O[CH]1C[
    CH](CN1c2ccc(F)cc2F)C(O)=O    		 (3~{R},5~{R})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
    48947 Z25
    ZINC000095921348    		 2 C9 H9 N5 O4 InChI=1S/C9H9N5O4/c10-9-1
    1-7-5(8(18)12-9)6(17)3(13
    -14-7)1-2-4(15)16/h1-2H2,
    (H,15,16)(H4,10,11,12,14,
    17,18);
    CGUTUVAIFLDCOT-UHFFFAOYSA-N    		 C(CC(=O)O)C1=NNC2=C(C1=O)C(=O)NC(=N2)N;
    NC1=NC2=C(C(=O)N1)C(=O)C(=NN2)CCC(O)=O;
    O=C(O)CCC1=NNC=2N=C(NC(=O)C=2C1=O)N    		 3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
    48948 Z26 2 C18 H15 Cl N2 O2 InChI=1S/C18H15ClN2O2/c1-
    23-17-7-6-14(19)8-13(17)9
    -18(22)21-16-11-20-10-12-
    4-2-3-5-15(12)16/h2-8,10-
    11H,9H2,1H3,(H,21,22);
    UFUGOWGYSILVPI-UHFFFAOYSA-N    		 Clc1cc(CC(=O)Nc2cncc3ccccc32)c(OC)cc1; C
    Oc1ccc(Cl)cc1CC(=O)Nc2cncc3ccccc23; COc1
    ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl    		 2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide
    48949 Z27
    CHEMBL1236927
    ZINC000037868313    		 3 C20 H10 Cl3 F3 N2 O2 S3 InChI=1S/C20H10Cl3F3N2O2S
    3/c21-11-2-4-17-15(8-11)2
    7-19(32-17)31-16-5-3-12(9
    -13(16)22)28-33(29,30)18-
    6-1-10(7-14(18)23)20(24,2
    5)26/h1-9,28H;
    BYUHFXVHEGWPSE-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(c(Cl)c1)S(=O)(=O)Nc4ccc(Sc
    2nc3cc(Cl)ccc3s2)c(Cl)c4; FC(F)(F)c1ccc(
    c(Cl)c1)[S](=O)(=O)Nc2ccc(Sc3sc4ccc(Cl)c
    c4n3)c(Cl)c2; c1cc(c(cc1C(F)(F)F)Cl)S(=O
    )(=O)Nc2ccc(c(c2)Cl)Sc3nc4cc(ccc4s3)Cl    		 2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide
    48950 Z2C 1 C23 H36 O6 S InChI=1S/C23H36O6S/c1-29-
    15-17-5-2-4-16(12-17)13-1
    8(24)7-8-19-20(22(26)14-2
    1(19)25)9-11-30-10-3-6-23
    (27)28/h2,4-5,12,18-22,24
    -26H,3,6-11,13-15H2,1H3,(
    H,27,28)/t18-,19+,20+,21+
    ,22-/m0/s1;
    UNLPOHHUKUNCNX-POHUPDAJSA-N    		 COCc1cccc(C[C@@H](O)CC[C@H]2[C@H](O)C[C@
    H](O)[C@@H]2CCSCCCC(O)=O)c1; COCc1cccc(C
    [CH](O)CC[CH]2[CH](O)C[CH](O)[CH]2CCSCCC
    C(O)=O)c1; OC1CC(O)C(CCC(O)Cc2cccc(COC)c
    2)C1CCSCCCC(=O)O; COCc1cccc(c1)CC(CCC2C(
    CC(C2CCSCCCC(=O)O)O)O)O; COCc1cccc(c1)C[
    C@H](CC[C@H]2[C@@H](C[C@@H]([C@@H]2CCSCC
    CC(=O)O)O)O)O    		 4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid
    48951 Z2D
    ZINC000000897147    		 2 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3-,4-,5-,6+/m
    0/s1;
    WQZGKKKJIJFFOK-GKFJPSPNSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; OC[C@@H]1O[C@@
    H](O)[C@@H](O)[C@@H](O)[C@H]1O; OC[CH]1O
    [CH](O)[CH](O)[CH](O)[CH]1O; C([C@H]1[C@
    @H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O; O
    C1C(O)C(OC(O)C1O)CO    		 alpha-L-allopyranose;
    alpha-L-allose;
    L-allose;
    allose
    48952 Z2F
    ZINC000045235862    		 4 C7 H6 N2 O2 S2 InChI=1S/C7H6N2O2S2/c8-13
    (10,11)5-1-2-6-7(3-5)12-4
    -9-6/h1-4H,(H2,8,10,11);
    KRRLILAOGRCMFH-UHFFFAOYSA-N    		 c1cc2c(cc1S(=O)(=O)N)scn2; N[S](=O)(=O)c
    1ccc2ncsc2c1; NS(=O)(=O)c1ccc2ncsc2c1    		 1,3-benzothiazole-6-sulfonamide
    48953 Z2M
    CHEMBL5934823
    ZINC000095920791    		 1 C13 H11 N3 O InChI=1S/C13H11N3O/c1-2-1
    0(17-7-1)9-5-6-14-13-11(9
    )12(15-16-13)8-3-4-8/h1-2
    ,5-8H,3-4H2,(H,14,15,16);
    CVODVHVJEVVKKB-UHFFFAOYSA-N    		 C1CC1c2n[nH]c3nccc(c4occc4)c23; n3c(c2c(
    c1occc1)ccnc2n3)C4CC4; c1cc(oc1)c2ccnc3c
    2c(n[nH]3)C4CC4    		 3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine
    48954 Z2O 1 C20 H26 Cl F N4 O5 InChI=1S/C20H26ClFN4O5/c2
    1-16-2-1-15(8-17(16)22)23
    -19(30)14-7-13(12-27)9-26
    (10-14)20(31)25-5-3-24(4-
    6-25)11-18(28)29/h1-2,8,1
    3-14,27H,3-7,9-12H2,(H,23
    ,30)(H,28,29)/t13-,14+/m1
    /s1;
    CDXSZJHTSAQVKF-KGLIPLIRSA-N    		 c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC
    3)CC(=O)O)CO)F)Cl; OC[C@@H]1C[C@@H](CN(C
    1)C(=O)N2CCN(CC2)CC(O)=O)C(=O)Nc3ccc(Cl)
    c(F)c3; OC(=O)CN1CCN(CC1)C(=O)N1CC(CC(CO
    )C1)C(=O)Nc1ccc(Cl)c(F)c1; OC[CH]1C[CH](
    CN(C1)C(=O)N2CCN(CC2)CC(O)=O)C(=O)Nc3ccc
    (Cl)c(F)c3; c1cc(c(cc1NC(=O)[C@H]2C[C@H]
    (CN(C2)C(=O)N3CCN(CC3)CC(=O)O)CO)F)Cl    		 {4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid
    48955 Z2T
    CHEMBL1738940
    ZINC000066156452    		 1 C13 H17 Cl O7 InChI=1S/C13H17ClO7/c1-20
    -5-2-6(9(16)7(14)3-5)13-1
    2(19)11(18)10(17)8(4-15)2
    1-13/h2-3,8,10-13,15-19H,
    4H2,1H3/t8-,10-,11+,12-,1
    3+/m1/s1;
    MBLREHINSXJTTD-ZMHPAJMFSA-N    		 COc1cc(c(c(c1)Cl)O)C2C(C(C(C(O2)CO)O)O)O
    ; COc1cc(c(c(c1)Cl)O)[C@H]2[C@@H]([C@H](
    [C@@H]([C@H](O2)CO)O)O)O; COc1cc(Cl)c(O)
    c(c1)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O;
    Clc1cc(OC)cc(c1O)C2OC(CO)C(O)C(O)C2O; C
    Oc1cc(Cl)c(O)c(c1)[C@@H]2O[C@H](CO)[C@@H
    ](O)[C@H](O)[C@H]2O    		 (1S)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl)-D-glucitol
    48956 Z2V 1 C22 H28 N2 O5 InChI=1S/C22H28N2O5/c1-13
    -11-22(2,24-21(29)15-6-4-
    3-5-7-15)12-16(20(13)28)1
    7(25)8-14-9-18(26)23-19(2
    7)10-14/h3-7,13-14,16-17,
    25H,8-12H2,1-2H3,(H,24,29
    )(H,23,26,27)/t13-,16-,17
    +,22+/m0/s1;
    HNMIURKVBYLOSU-NYGMARBTSA-N    		 CC1CC(CC(C1=O)C(CC2CC(=O)NC(=O)C2)O)(C)N
    C(=O)c3ccccc3; C[C@H]1C[C@@](C[C@H](C1=O
    )[C@@H](CC2CC(=O)NC(=O)C2)O)(C)NC(=O)c3c
    cccc3; C[C@H]1C[C@](C)(C[C@@H]([C@H](O)C
    C2CC(=O)NC(=O)C2)C1=O)NC(=O)c3ccccc3; C[
    CH]1C[C](C)(C[CH]([CH](O)CC2CC(=O)NC(=O)
    C2)C1=O)NC(=O)c3ccccc3; O=C1CC(CC(O)C2CC
    (C)(NC(=O)c3ccccc3)CC(C)C2=O)CC(=O)N1    		 N-[(1R,3S,4R,5S)-3-{(1R)-2-[(2R,4r,6S)-2,6-dihydroxypiperidin-4-yl]-1-hydroxyethyl}-4-hydroxy-1,5-dimethylcyclohexyl]benzamide
    48957 Z2Z
    ZINC000039140297    		 4 C10 H9 N O2 S InChI=1S/C10H9NO2S/c1-14(
    12,13)9-6-2-4-8-5-3-7-11-
    10(8)9/h2-7H,1H3;
    RPUNNHCLJDHINC-UHFFFAOYSA-N    		 CS(=O)(=O)c1cccc2cccnc12; CS(=O)(=O)c1cc
    cc2c1nccc2; C[S](=O)(=O)c1cccc2cccnc12    		 8-(methanesulfonyl)quinoline
    48958 Z30
    ZINC000000390033    		 1 C12 H20 N4 O InChI=1S/C12H20N4O/c1-12(
    2,3)7-4-5-9-8(6-7)10(16-1
    5-9)11(17)14-13/h7H,4-6,1
    3H2,1-3H3,(H,14,17)(H,15,
    16)/t7-/m1/s1;
    WPAHESSOUBKEIY-SSDOTTSWSA-N    		 CC(C)(C)C1CCc2c(c(n[nH]2)C(=O)NN)C1; CC(
    C)(C)[CH]1CCc2[nH]nc(C(=O)NN)c2C1; O=C(c
    1nnc2c1CC(CC2)C(C)(C)C)NN; CC(C)(C)[C@@H
    ]1CCc2[nH]nc(C(=O)NN)c2C1; CC(C)(C)[C@@H
    ]1CCc2c(c(n[nH]2)C(=O)NN)C1    		 (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
    48959 Z31
    CHEMBL2377861
    ZINC000095920617    		 1 C17 H15 N3 O S InChI=1S/C17H15N3OS/c1-2-
    9-19-17-20-16(18)15(22-17
    )14(21)13-8-7-11-5-3-4-6-
    12(11)10-13/h2-8,10H,1,9,
    18H2,(H,19,20);
    NWVQKPQYUAHOFK-UHFFFAOYSA-N    		 C=CCNc1nc(c(s1)C(=O)c2ccc3ccccc3c2)N; O=
    C(c1sc(nc1N)NC/C=C)c3cc2ccccc2cc3; Nc1nc
    (NCC=C)sc1C(=O)c2ccc3ccccc3c2    		 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](naphthalen-2-yl)methanone
    48960 Z34
    CHEMBL73193
    DB19562
    ZINC000001902827    		 1 C25 H24 F2 N6 O5 InChI=1S/C25H24F2N6O5/c1-
    32-9-8-30-23(32)14-4-3-5-
    15(10-14)37-24-19(26)21(3
    3(2)12-18(35)36)20(27)25(
    31-24)38-17-11-13(22(28)2
    9)6-7-16(17)34/h3-7,10-11
    ,34H,8-9,12H2,1-2H3,(H3,2
    8,29)(H,35,36);
    NPNSVNGQJGRSNR-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc(c(c1)Oc2c(c(c(c(n2)Oc3ccc
    c(c3)C4=NCCN4C)F)N(C)CC(=O)O)F)O)/N; CN1
    CCN=C1c2cccc(Oc3nc(Oc4cc(ccc4O)C(N)=N)c(
    F)c(N(C)CC(O)=O)c3F)c2; O=C(O)CN(c2c(F)c
    (nc(Oc1cc(C(=[N@H])N)ccc1O)c2F)Oc4cc(C3=
    NCCN3C)ccc4)C; [H]N=C(c1ccc(c(c1)Oc2c(c(
    c(c(n2)Oc3cccc(c3)C4=NCCN4C)F)N(C)CC(=O)
    O)F)O)N    		 N-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-3,5-DIFLUORO-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDIN-4-YL]-N-METHYLGLYCINE
    48961 Z3A
    CHEMBL4447360    		 1 C18 H20 N4 O3 InChI=1S/C18H20N4O3/c1-11
    (24)15(10-23)21-17-14(18(
    19)25)8-20-22-9-13(7-16(1
    7)22)12-5-3-2-4-6-12/h2-9
    ,11,15,21,23-24H,10H2,1H3
    ,(H2,19,25)/t11-,15-/m1/s
    1;
    PRWQQLFMBINSAW-IAQYHMDHSA-N    		 C[CH](O)[CH](CO)Nc1c2cc(cn2ncc1C(N)=O)c3
    ccccc3; C[C@@H](O)[C@@H](CO)Nc1c2cc(cn2n
    cc1C(N)=O)c3ccccc3; CC(C(CO)Nc1c2cc(cn2n
    cc1C(=O)N)c3ccccc3)O; O=C(c1cnn2c(c1NC(C
    O)C(O)C)cc(c2)c3ccccc3)N; C[C@H]([C@@H](
    CO)Nc1c2cc(cn2ncc1C(=O)N)c3ccccc3)O    		 4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
    48962 Z3D 2 C13 H25 N O9 InChI=1S/C13H25NO9/c14-5-
    1-4(2-15)12(10(20)7(5)17)
    23-13-11(21)9(19)8(18)6(3
    -16)22-13/h4-13,15-21H,1-
    3,14H2/t4-,5+,6-,7+,8-,9+
    ,10-,11-,12-,13-/m1/s1;
    IURYEWAUXBUYIM-BTADNHFESA-N    		 N[CH]1C[CH](CO)[CH](O[CH]2O[CH](CO)[CH](
    O)[CH](O)[CH]2O)[CH](O)[CH]1O; OCC1CC(N)
    C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O; C1C(C(C(
    C(C1N)O)O)OC2C(C(C(C(O2)CO)O)O)O)CO; C1[
    C@@H]([C@H]([C@@H]([C@H]([C@H]1N)O)O)O[C
    @@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O
    )O)CO; N[C@H]1C[C@H](CO)[C@@H](O[C@H]2O[
    C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O
    )[C@H]1O    		 (1R,2R,3S,4S,6R)-4-amino-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside
    48963 Z3E
    ZINC000000402724    		 0 C11 H15 N O3 InChI=1S/C11H15NO3/c1-8(1
    0(12)11(13)14)15-7-9-5-3-
    2-4-6-9/h2-6,8,10H,7,12H2
    ,1H3,(H,13,14)/t8-,10+/m1
    /s1;
    ONOURAAVVKGJNM-SCZZXKLOSA-N    		 C[C@@H](OCc1ccccc1)[C@H](N)C(O)=O; O=C(O
    )C(N)C(OCc1ccccc1)C; CC(C(C(=O)O)N)OCc1c
    cccc1; C[C@H]([C@@H](C(=O)O)N)OCc1ccccc1
    ; C[CH](OCc1ccccc1)[CH](N)C(O)=O    		 O-benzyl-L-threonine
    48964 Z3F 1 C18 H24 Cl F N4 O2 InChI=1S/C18H24ClFN4O2/c1
    -22-7-9-23(10-8-22)18(26)
    24-6-2-3-13(12-24)17(25)2
    1-14-4-5-15(19)16(20)11-1
    4/h4-5,11,13H,2-3,6-10,12
    H2,1H3,(H,21,25)/t13-/m0/
    s1;
    KORUUSLMTDCGIB-ZDUSSCGKSA-N    		 CN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3c
    cc(Cl)c(F)c3; CN1CCN(CC1)C(=O)N2CCC[CH](
    C2)C(=O)Nc3ccc(Cl)c(F)c3; CN1CCN(CC1)C(=
    O)N2CCCC(C2)C(=O)Nc3ccc(c(c3)F)Cl; CN1CC
    N(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(
    c3)F)Cl; O=C(N1CCN(C)CC1)N1CCCC(C1)C(=O)
    Nc1ccc(Cl)c(F)c1    		 (3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
    48965 Z3H
    ZINC000048903494    		 3 C10 H13 N O3 S InChI=1S/C10H13NO3S/c1-15
    (12,13)11-9-6-7-14-10-5-3
    -2-4-8(9)10/h2-5,9,11H,6-
    7H2,1H3/t9-/m1/s1;
    GLQMCOZZWSNYPN-SECBINFHSA-N    		 CS(=O)(=O)NC1CCOc2ccccc21; C[S](=O)(=O)N
    [CH]1CCOc2ccccc12; C[S](=O)(=O)N[C@@H]1C
    COc2ccccc12; CS(=O)(=O)N[C@@H]1CCOc2c1cc
    cc2; CS(=O)(=O)NC1CCOc2c1cccc2    		 N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]methanesulfonamide
    48966 Z3J
    CHEMBL5079632    		 2 C23 H24 N2 O5 InChI=1S/C23H24N2O5/c1-24
    -22(28)20-19-16(10-25-9-8
    -23(11-25)12-29-13-23)17(
    27)6-7-18(19)30-21(20)14-
    2-4-15(26)5-3-14/h2-7,26-
    27H,8-13H2,1H3,(H,24,28);
    VXMQXQJRVCOGAY-UHFFFAOYSA-N    		 CNC(=O)c1c(oc2ccc(O)c(CN3CCC4(COC4)C3)c1
    2)c5ccc(O)cc5; CNC(=O)c1c2c(ccc(c2CN3CCC
    4(C3)COC4)O)oc1c5ccc(cc5)O; CNC(=O)c1c2c
    (oc1c1ccc(O)cc1)ccc(O)c2CN1CCC2(C1)COC2    		 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide
    48967 Z3K 1 C12 H19 N O10 S InChI=1S/C12H19NO10S/c1-5
    (14)20-4-8-9(17)10(21-6(2
    )15)11(22-7(3)16)12(23-8)
    24(13,18)19/h8-12,17H,4H2
    ,1-3H3,(H2,13,18,19)/t8-,
    9-,10+,11-,12+/m1/s1;
    BMAFGBMWLRBIND-ZIQFBCGOSA-N    		 CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H
    ](OC(C)=O)[C@@H]1O)[S](N)(=O)=O; CC(=O)O
    CC1C(C(C(C(O1)S(=O)(=O)N)OC(=O)C)OC(=O)C
    )O; CC(=O)OC[CH]1O[CH]([CH](OC(C)=O)[CH]
    (OC(C)=O)[CH]1O)[S](N)(=O)=O; O=S(=O)(N)
    C1OC(C(O)C(OC(=O)C)C1OC(=O)C)COC(=O)C; C
    C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](
    O1)S(=O)(=O)N)OC(=O)C)OC(=O)C)O    		 (1S)-2,3,6-tri-O-acetyl-1,5-anhydro-1-sulfamoyl-D-glucitol
    48968 Z3L
    ZINC000034621020    		 1 C14 H20 O10 InChI=1S/C14H20O10/c1-6(1
    5)20-5-10-11(21-7(2)16)12
    (22-8(3)17)13(14(19)24-10
    )23-9(4)18/h10-14,19H,5H2
    ,1-4H3/t10-,11+,12+,13-,1
    4-/m1/s1;
    IEOLRPPTIGNUNP-MBJXGIAVSA-N    		 O=C(OCC1OC(O)C(OC(=O)C)C(OC(=O)C)C1OC(=O
    )C)C; CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]
    ([C@@H](O1)O)OC(=O)C)OC(=O)C)OC(=O)C; CC
    (=O)OC[C@H]1O[C@@H](O)[C@H](OC(C)=O)[C@@
    H](OC(C)=O)[C@H]1OC(C)=O; CC(=O)OC[CH]1O
    [CH](O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC
    (C)=O; CC(=O)OCC1C(C(C(C(O1)O)OC(=O)C)OC
    (=O)C)OC(=O)C    		 2,3,4,6-tetra-O-acetyl-beta-D-galactopyranose
    48969 Z3N
    CHEMBL5421689    		 2 C30 H34 F3 N5 O InChI=1S/C30H34F3N5O/c1-1
    9-6-5-9-37(15-19)16-21-10
    -24-25(26(11-21)30(31,32)
    33)17-38(27(24)39)23-8-4-
    7-22(12-23)29(13-20(2)14-
    29)28-35-34-18-36(28)3/h4
    ,7-8,10-12,18-20H,5-6,9,1
    3-17H2,1-3H3/t19-,20-,29+
    /m0/s1;
    HUOLMBXGHHSYHC-QWQFASRJSA-N    		 CC1CCCN(C1)Cc2cc3c(c(c2)C(F)(F)F)CN(C3=O
    )c4cccc(c4)C5(CC(C5)C)c6nncn6C; C[CH]1CC
    CN(C1)Cc2cc3C(=O)N(Cc3c(c2)C(F)(F)F)c4cc
    cc(c4)[C]5(C[CH](C)C5)c6nncn6C; C[C@H]1C
    CCN(C1)Cc2cc3C(=O)N(Cc3c(c2)C(F)(F)F)c4c
    ccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C; Cn1
    cnnc1C1(CC(C)C1)c1cc(ccc1)N1Cc2c(cc(cc2C
    (F)(F)F)CN2CCCC(C)C2)C1=O; C[C@H]1CCCN(C
    1)Cc2cc3c(c(c2)C(F)(F)F)CN(C3=O)c4cccc(c
    4)C5(CC(C5)C)c6nncn6C    		 2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one
    48970 Z3O 2 C15 H18 N2 InChI=1S/C15H18N2/c1-12-6
    -8-17(9-7-12)11-13-10-16-
    15-5-3-2-4-14(13)15/h2-6,
    8,10,12-13H,7,9,11H2,1H3/
    t12-,13+/m0/s1;
    WHQXGKWROUWUGC-QWHCGFSZSA-N    		 CC1CCN(C=C1)CC2C=Nc3c2cccc3; C[C@@H]1CCN
    (C[C@H]2C=Nc3ccccc23)C=C1; CC1C=CN(CC2C=
    Nc3ccccc23)CC1; C[C@@H]1CCN(C=C1)CC2C=Nc
    3c2cccc3; C[CH]1CCN(C[CH]2C=Nc3ccccc23)C
    =C1    		 (3S)-3-{[(4R)-4-methyl-3,4-dihydropyridin-1(2H)-yl]methyl}-3H-indole
    48971 Z3P
    ZINC000145743383    		 3 C9 H15 O7 P InChI=1S/C9H15O7P/c10-7(1
    1)1-4-17(16,5-2-8(12)13)6
    -3-9(14)15/h1-6H2,(H,10,1
    1)(H,12,13)(H,14,15);
    XJGZCDJZBUBTKW-UHFFFAOYSA-N    		 OC(=O)CC[P](=O)(CCC(O)=O)CCC(O)=O; O=C(O
    )CCP(=O)(CCC(=O)O)CCC(=O)O; C(CP(=O)(CCC
    (=O)O)CCC(=O)O)C(=O)O    		 3,3',3''-phosphoryltripropanoic acid
    48972 Z3Q
    ZINC000035928963    		 0 C10 H18 N4 O6 InChI=1S/C10H18N4O6/c1-5(
    16)13-7-9(18)8(17)6(4-15)
    20-10(7)19-3-2-12-14-11/h
    6-10,15,17-18H,2-4H2,1H3,
    (H,13,16)/t6-,7-,8-,9-,10
    -/m1/s1;
    DHQJPCIPZHPDSL-VVULQXIFSA-N    		 O=C(NC1C(O)C(O)C(OC1OCC\N=[N+]=[N-])CO)C
    ; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H
    ]1OCCN=[N+]=[N-])CO)O)O; CC(=O)N[CH]1[CH
    ](O)[CH](O)[CH](CO)O[CH]1OCCN=[N+]=[N-];
    CC(=O)NC1C(C(C(OC1OCCN=[N+]=[N-])CO)O)O
    ; CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](
    CO)O[C@H]1OCCN=[N+]=[N-]    		 2-azidoethyl 2-acetamido-2-deoxy-beta-D-glucopyranoside;
    2-azidoethyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranoside;
    2-azidoethyl 2-acetamido-2-deoxy-beta-D-glucoside;
    2-azidoethyl 2-acetamido-2-deoxy-D-glucoside;
    2-azidoethyl 2-acetamido-2-deoxy-glucoside
    48973 Z3R
    CHEMBL2069711
    ZINC000038247838    		 2 C11 H8 N2 O2 S3 InChI=1S/C11H8N2O2S3/c12-
    18(14,15)10-5-7(6-16-10)1
    1-13-8-3-1-2-4-9(8)17-11/
    h1-6H,(H2,12,14,15);
    GKGZVFYMXSXLJJ-UHFFFAOYSA-N    		 N[S](=O)(=O)c1scc(c1)c2sc3ccccc3n2; O=S(
    =O)(N)c3scc(c1nc2ccccc2s1)c3; c1ccc2c(c1
    )nc(s2)c3cc(sc3)S(=O)(=O)N    		 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
    48974 Z3U
    ZINC000003860367    		 0 C6 H12 O4 InChI=1S/C6H12O4/c1-3-6(9
    )4(7)2-5(8)10-3/h3-9H,2H2
    ,1H3/t3-,4+,5-,6-/m1/s1;
    FDWRIIDFYSUTDP-JGWLITMVSA-N    		 OC1C(OC(O)CC1O)C; C[CH]1O[CH](O)C[CH](O)
    [CH]1O; C[C@@H]1[C@H]([C@H](C[C@@H](O1)O
    )O)O; C[C@H]1O[C@@H](O)C[C@H](O)[C@@H]1O
    ; CC1C(C(CC(O1)O)O)O    		 beta-D-Digitoxopyranose;
    beta-D-Digitoxose;
    2,6-dideoxy-beta-D-ribo-hexopyranose;
    2,6-dideoxy-beta-D-allopyranose;
    2,6-dideoxy-beta-D-altropyranose;
    D-Digitoxose;
    Digitoxose
    48975 Z3V 1 C4 H11 N S InChI=1S/C4H11NS/c1-2-5-3
    -4-6/h5-6H,2-4H2,1H3;
    KMTRYVQPHVFAFJ-UHFFFAOYSA-N    		 CCNCCS 2-(ethylamino)ethane-1-thiol
    48976 Z41
    CHEMBL87852
    ZINC000040164684    		 36 C35 H68 O5 InChI=1S/C35H68O5/c1-3-5-
    7-9-11-13-15-17-19-21-23-
    25-27-29-34(37)39-32-33(3
    1-36)40-35(38)30-28-26-24
    -22-20-18-16-14-12-10-8-6
    -4-2/h33,36H,3-32H2,1-2H3
    /t33-/m0/s1;
    JEJLGIQLPYYGEE-XIFFEERXSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
    CCCCCCCC; O=C(OC(CO)COC(=O)CCCCCCCCCCCCC
    CC)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)
    OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC; CCCCCC
    CCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCCC
    CCCCC    		 (2S)-3-hydroxypropane-1,2-diyl dihexadecanoate
    48977 Z46 1 C11 H18 N4 O InChI=1S/C11H18N4O/c1-2-3
    -7-4-5-9-8(6-7)10(15-14-9
    )11(16)13-12/h7H,2-6,12H2
    ,1H3,(H,13,16)(H,14,15)/t
    7-/m1/s1;
    WRCCTRXGCPABER-SSDOTTSWSA-N    		 CCC[CH]1CCc2[nH]nc(C(=O)NN)c2C1; CCC[C@@
    H]1CCc2[nH]nc(C(=O)NN)c2C1; CCC[C@@H]1CC
    c2c(c(n[nH]2)C(=O)NN)C1; O=C(c1nnc2c1CC(
    CC2)CCC)NN; CCCC1CCc2c(c(n[nH]2)C(=O)NN)
    C1    		 (5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
    48978 Z47 2 C19 H24 O5 InChI=1S/C19H24O5/c20-11-
    16-18(22)19(23)17(21)15(2
    4-16)10-4-8-13-7-3-6-12-5
    -1-2-9-14(12)13/h1-3,5-7,
    9,15-23H,4,8,10-11H2/t15-
    ,16+,17+,18-,19+/m0/s1;
    RCVLTURVGCLYEX-BRIYLRKRSA-N    		 OC[CH]1O[CH](CCCc2cccc3ccccc23)[CH](O)[C
    H](O)[CH]1O; OC[C@H]1O[C@@H](CCCc2cccc3c
    cccc23)[C@H](O)[C@@H](O)[C@H]1O; c1ccc2c
    (c1)cccc2CCC[C@@H]3[C@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)O; c1ccc2c(c1)cccc2CCCC3C(
    C(C(C(O3)CO)O)O)O    		 (2R,3S,4R,5S,6R)-2-(HYDROXYMETHYL)-6-[3-(NAPHTHALEN-1-YL)PROPYL]OXANE-3,4,5-TRIOL
    48979 Z48
    CHEMBL565459
    ZINC000044667946    		 3 C24 H23 N5 O2 InChI=1S/C24H23N5O2/c1-16
    -13-26-24(27-19-10-6-3-7-
    11-19)29-22(16)18-12-20(2
    5-14-18)23(31)28-21(15-30
    )17-8-4-2-5-9-17/h2-14,21
    ,25,30H,15H2,1H3,(H,28,31
    )(H,26,27,29)/t21-/m1/s1;
    PFHKAGAZRDERTK-OAQYLSRUSA-N    		 O=C(c3cc(c1nc(ncc1C)Nc2ccccc2)cn3)NC(c4c
    cccc4)CO; Cc1cnc(Nc2ccccc2)nc1c3c[nH]c(c
    3)C(=O)N[CH](CO)c4ccccc4; Cc1cnc(Nc2cccc
    c2)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4ccccc
    4; Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3cc
    ccc3)Nc4ccccc4; Cc1cnc(nc1c2cc([nH]c2)C(
    =O)N[C@H](CO)c3ccccc3)Nc4ccccc4    		 N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(phenylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
    48980 Z4I
    CHEMBL5417580    		 2 C14 H13 F2 N5 O2 InChI=1S/C14H13F2N5O2/c15
    -11(16)13(23)21-20-12(22)
    10-7-18-14(19-8-10)17-6-9
    -4-2-1-3-5-9/h1-5,7-8,11H
    ,6H2,(H,20,22)(H,21,23)(H
    ,17,18,19);
    WAERNYVSQGAOPC-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2ncc(cn2)C(=O)NNC(=O)C(F)F;
    FC(F)C(=O)NNC(=O)c1cnc(NCc2ccccc2)nc1    		 2-(benzylamino)-N'-(difluoroacetyl)pyrimidine-5-carbohydrazide
    48981 Z4K
    ZINC000141334033    		 1 C6 H12 O9 S InChI=1S/C6H12O9S/c7-1-2-
    3(8)4(9)5(6(10)14-2)15-16
    (11,12)13/h2-10H,1H2,(H,1
    1,12,13)/t2-,3-,4+,5-,6+/
    m1/s1;
    MOGKHCGKIJXABF-DVKNGEFBSA-N    		 C(C1C(C(C(C(O1)O)OS(=O)(=O)O)O)O)O; OC[C
    H]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O)[CH
    ]1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O
    1)O)OS(=O)(=O)O)O)O)O; O=S(=O)(OC1C(O)C(
    O)C(OC1O)CO)O; OC[C@H]1O[C@H](O)[C@H](O[
    S](O)(=O)=O)[C@@H](O)[C@@H]1O    		 2-O-sulfo-alpha-D-glucopyranose;
    2-O-sulfo-alpha-D-glucose;
    2-O-sulfo-D-glucose;
    2-O-sulfo-glucose
    48982 Z4R 2 C7 H14 O5 S InChI=1S/C7H14O5S/c1-11-7
    -5(10)6(13)4(9)3(2-8)12-7
    /h3-10,13H,2H2,1H3/t3-,4-
    ,5+,6+,7+/m1/s1;
    ZMNMYNJXAVTLBM-VEIUFWFVSA-N    		 COC1C(C(C(C(O1)CO)O)S)O; CO[C@H]1O[C@H](
    CO)[C@@H](O)[C@H](S)[C@@H]1O; OC1C(S)C(O
    )C(OC1OC)CO; CO[C@@H]1[C@H]([C@H]([C@@H]
    ([C@H](O1)CO)O)S)O; CO[CH]1O[CH](CO)[CH]
    (O)[CH](S)[CH]1O    		 methyl 3-thio-alpha-D-mannopyranoside
    48983 Z4S 1 C8 H13 N O5 InChI=1S/C8H13NO5/c1-3(10
    )9-5-7(12)6(11)4-2-13-8(5
    )14-4/h4-8,11-12H,2H2,1H3
    ,(H,9,10)/t4-,5-,6-,7-,8-
    /m1/s1;
    PJFUEEUSPVNDFW-FMDGEEDCSA-N    		 O=C(NC2C(O)C(O)C1OC2OC1)C; CC(=O)N[C@@H]
    1[C@@H](O)[C@H](O)[C@H]2CO[C@@H]1O2; CC(
    =O)NC1C(C(C2COC1O2)O)O; CC(=O)N[C@@H]1[C
    @H]([C@@H]([C@H]2CO[C@@H]1O2)O)O; CC(=O)
    N[CH]1[CH](O)[CH](O)[CH]2CO[CH]1O2    		 1,6-anhydro-N-acetyl-beta-D-glucopyranosamine;
    N-[(1R,2S,3R,4R,5R)-2,3-bis(oxidanyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide;
    1,6-anhydro-N-acetyl-beta-D-glucosamine;
    1,6-anhydro-N-acetyl-D-glucosamine;
    1,6-anhydro-N-acetyl-glucosamine
    48984 Z4U 2 C6 H12 O4 S InChI=1S/C6H12O4S/c1-9-6-
    5(8)4(7)3(11)2-10-6/h3-8,
    11H,2H2,1H3/t3-,4+,5-,6+/
    m1/s1;
    YRXSBQDFUVBYAI-MOJAZDJTSA-N    		 CO[C@H]1OC[C@@H](S)[C@H](O)[C@H]1O; CO[C
    @@H]1[C@@H]([C@H]([C@@H](CO1)S)O)O; OC1C
    (O)C(S)COC1OC; CO[CH]1OC[CH](S)[CH](O)[C
    H]1O; COC1C(C(C(CO1)S)O)O    		 methyl 4-thio-alpha-D-xylopyranoside
    48985 Z4V 0 C5 H10 O4 S InChI=1S/C5H10O4S/c6-3-2(
    10)1-9-5(8)4(3)7/h2-8,10H
    ,1H2/t2-,3-,4-,5-/m0/s1;
    MFDZOCXKSSGEBR-FCAWWPLPSA-N    		 OC1C(S)COC(O)C1O; O[C@H]1OC[C@H](S)[C@H]
    (O)[C@@H]1O; C1C(C(C(C(O1)O)O)O)S; O[CH]
    1OC[CH](S)[CH](O)[CH]1O; C1[C@@H]([C@@H]
    ([C@@H]([C@H](O1)O)O)O)S    		 4-thio-beta-L-ribopyranose
    48986 Z4W
    ZINC000001529213    		 0 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3+,4+,5-/m1/s1;
    SRBFZHDQGSBBOR-MGCNEYSASA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@H]([C@@H]([C@
    @H]([C@@H](O1)O)O)O)O; O[CH]1CO[CH](O)[C
    H](O)[CH]1O; O[C@@H]1CO[C@@H](O)[C@@H](O
    )[C@H]1O; OC1C(O)COC(O)C1O    		 beta-D-lyxopyranose;
    beta-D-lyxose;
    D-lyxose;
    lyxose
    48987 Z4X
    ZINC000096430546    		 1 C11 H14 F N O2 InChI=1S/C11H14FNO2/c1-4-
    15-10-8(11(14)13(2)3)6-5-
    7-9(10)12/h5-7H,4H2,1-3H3;
    BFFKGZZBXHSQPZ-UHFFFAOYSA-N    		 CCOc1c(F)cccc1C(=O)N(C)C; CCOc1c(cccc1F)
    C(=O)N(C)C    		 2-ethoxy-3-fluoro-N,N-dimethylbenzamide
    48988 Z4Y 3 C6 H12 O5 S InChI=1S/C6H12O5S/c7-3-2(
    1-12)11-6(10)5(9)4(3)8/h2
    -10,12H,1H2/t2-,3-,4+,5+,
    6+/m1/s1;
    OMLRWUJGVBOYQP-PQMKYFCFSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)S; OC1C(O)C(OC(O)
    C1O)CS; O[C@H]1O[C@H](CS)[C@@H](O)[C@H](
    O)[C@@H]1O; O[CH]1O[CH](CS)[CH](O)[CH](O
    )[CH]1O; C([C@@H]1[C@H]([C@@H]([C@@H]([C
    @H](O1)O)O)O)O)S    		 6-thio-alpha-D-mannopyranose;
    6-thio-alpha-D-mannose;
    6-thio-D-mannose;
    6-thio-mannose
    48989 Z50 0 C16 H22 N4 O2 S2 InChI=1S/C16H22N4O2S2/c1-
    12-9-20(19-18-12)15-7-13(
    10-23-4-2-16(21)22)6-14(8
    -15)11-24-5-3-17/h6-9H,2-
    5,10-11,17H2,1H3,(H,21,22
    );
    PPTSONMLFVJRDH-UHFFFAOYSA-N    		 Cc1cn(nn1)c2cc(cc(c2)CSCCN)CSCCC(=O)O; C
    c1cn(nn1)c2cc(CSCCN)cc(CSCCC(O)=O)c2    		 3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}-5-(4-methyl-1H-1,2,3-triazol-1-yl)phenyl)methyl]sulfanyl}propanoic acid;
    3-[[3-(2-azanylethylsulfanylmethyl)-5-(4-methyl-1,2,3-triazol-1-yl)phenyl]methylsulfanyl]propanoic acid
    48990 Z53 28 C31 H35 F3 N4 O3 InChI=1S/C31H35F3N4O3/c1-
    3-20(2)28-29(40)36(18-22-
    17-21-9-4-5-10-23(21)25-1
    2-7-6-11-24(22)25)19-26-3
    7(16-13-27(39)38(26)28)30
    (41)35-15-8-14-31(32,33)3
    4/h4-7,9-12,17,20,26,28H,
    3,8,13-16,18-19H2,1-2H3,(
    H,35,41)/t20-,26+,28-/m0/
    s1;
    LRRHDBKPDZEZJJ-GFNGZDJJSA-N    		 CC[CH](C)[CH]1N2[CH](CN(Cc3cc4ccccc4c5cc
    ccc35)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F; C
    C[C@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2
    C(=O)NCCCC(F)(F)F)Cc3cc4ccccc4c5c3cccc5;
    CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC
    (F)(F)F)Cc3cc4ccccc4c5c3cccc5; CC[C@H](C
    )[C@@H]1N2[C@H](CN(Cc3cc4ccccc4c5ccccc35
    )C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F    		 (6S,9aS)-6-[(2S)-butan-2-yl]-4,7-bis(oxidanylidene)-8-(phenanthren-9-ylmethyl)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;
    2-(4-(3-tert-butyl-5-(3-thiazol-2-ylureido)-1H-pyrazol-1-yl)phenyl)acetic acid
    48991 Z57
    CHEMBL1738941
    ZINC000066166910    		 1 C12 H15 Br O7 InChI=1S/C12H15BrO7/c13-5
    -2-6(15)4(1-7(5)16)12-11(
    19)10(18)9(17)8(3-14)20-1
    2/h1-2,8-12,14-19H,3H2/t8
    -,9-,10+,11-,12+/m1/s1;
    UXXJNKKJRCGMAK-ZIQFBCGOSA-N    		 c1c(c(cc(c1O)Br)O)[C@H]2[C@@H]([C@H]([C@
    @H]([C@H](O2)CO)O)O)O; c1c(c(cc(c1O)Br)O
    )C2C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH]([CH
    ](O)[CH](O)[CH]1O)c2cc(O)c(Br)cc2O; Brc1
    c(O)cc(c(O)c1)C2OC(CO)C(O)C(O)C2O; OC[C@
    H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc
    (O)c(Br)cc2O    		 (1S)-1,5-anhydro-1-(4-bromo-2,5-dihydroxyphenyl)-D-glucitol
    48992 Z59
    ZINC000058650851    		 1 C19 H22 N2 O4 S InChI=1S/C19H22N2O4S/c22-
    16(18(24)20-12-14-8-5-11-
    26-14)17(23)19(25)21-10-4
    -9-15(21)13-6-2-1-3-7-13/
    h1-3,5-8,11,15-17,22-23H,
    4,9-10,12H2,(H,20,24)/t15
    -,16-,17-/m1/s1;
    IJWSOCHVNGQZGZ-BRWVUGGUSA-N    		 O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c2ccccc
    2)C(=O)NCc3sccc3; O[CH]([CH](O)C(=O)N1CC
    C[CH]1c2ccccc2)C(=O)NCc3sccc3; c1ccc(cc1
    )C2CCCN2C(=O)C(C(C(=O)NCc3cccs3)O)O; c1c
    cc(cc1)[C@H]2CCCN2C(=O)[C@@H]([C@H](C(=O
    )NCc3cccs3)O)O    		 (2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide
    48993 Z5A
    DB03845    		 2 C20 H24 N10 O22 P5 InChI=1S/C20H29N10O22P5/c
    1-8-3-29(20(34)26-18(8)33
    )12-2-9(27-28-22)10(47-12
    )4-45-53(35,36)49-55(39,4
    0)51-57(43,44)52-56(41,42
    )50-54(37,38)46-5-11-14(3
    1)15(32)19(48-11)30-7-25-
    13-16(21)23-6-24-17(13)30
    /h3,6-7,9-12,14-15,19,31-
    32H,2,4-5H2,1H3,(H,35,36)
    (H,37,38)(H,39,40)(H,41,4
    2)(H,43,44)(H2,21,23,24)(
    H,26,33,34)/p-5/t9-,10+,1
    1+,12+,14+,15+,19+/m0/s1;
    QNIWSXQXLJIUJW-SLFMBYJQSA-I    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)([O-]
    )OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(
    =O)([O-])OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
    )N=[N+]=[N-]; CC1=CN([C@H]2C[C@H](N=[N+]
    =[N-])[C@@H](CO[P]([O-])(=O)O[P]([O-])(=
    O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])
    (=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cn
    c5c(N)ncnc45)O2)C(=O)NC1=O; CC1=CN([CH]2
    C[CH](N=[N+]=[N-])[CH](CO[P]([O-])(=O)O[
    P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)
    O[P]([O-])(=O)OC[CH]3O[CH]([CH](O)[CH]3O
    )n4cnc5c(N)ncnc45)O2)C(=O)NC1=O; CC1=CN(
    C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O
    )([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O
    -])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@
    H](O3)n4cnc5c4ncnc5N)O)O)N=[N+]=[N-]    		 P1-(5'-ADENOSYL)P5-(5'-(3'AZIDO-3'-DEOXYTHYMIDYL))PENTAPHOSPHATE
    48994 Z5C
    ZINC000085222241    		 7 C6 H8 N2 O3 InChI=1S/C6H8N2O3/c1-10-3
    -4-2-5(6(7)9)8-11-4/h2H,3
    H2,1H3,(H2,7,9);
    XJISISZPFKFZEU-UHFFFAOYSA-N    		 COCc1cc(no1)C(=O)N; COCc1onc(c1)C(N)=O;
    O=C(N)c1cc(COC)on1    		 5-(methoxymethyl)-1,2-oxazole-3-carboxamide
    48995 Z5D 1 C24 H18 N4 O4 S InChI=1S/C24H18N4O4S/c29-
    23(30)20(14-19-8-4-5-9-22
    (19)28(31)32)26-27-24-25-
    21(15-33-24)18-12-10-17(1
    1-13-18)16-6-2-1-3-7-16/h
    1-13,15H,14H2,(H,25,27)(H
    ,29,30)/b26-20+;
    JKEOZOHBIPDTTJ-LHLOQNFPSA-N    		 OC(=O)C(Cc1ccccc1[N+]([O-])=O)=NNc2scc(n
    2)c3ccc(cc3)c4ccccc4; OC(=O)/C(Cc1ccccc1
    [N+]([O-])=O)=N/Nc2scc(n2)c3ccc(cc3)c4cc
    ccc4; c1ccc(cc1)c2ccc(cc2)c3csc(n3)N/N=C
    (\Cc4ccccc4[N+](=O)[O-])/C(=O)O; c1ccc(c
    c1)c2ccc(cc2)c3csc(n3)NN=C(Cc4ccccc4[N+]
    (=O)[O-])C(=O)O; [O-][N+](=O)c1ccccc1C/C
    (=N\Nc1nc(cs1)c1ccc(cc1)c1ccccc1)C(=O)O    		 (2E)-2-{2-[4-([1,1'-biphenyl]-4-yl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
    48996 Z5G
    CHEMBL1449663
    ZINC000002922863    		 3 C16 H14 Cl N O3 S InChI=1S/C16H14ClNO3S/c17
    -10-7-5-9(6-8-10)14(19)18
    -15-13(16(20)21)11-3-1-2-
    4-12(11)22-15/h5-8H,1-4H2
    ,(H,18,19)(H,20,21);
    DUJFDTGMUKWELI-UHFFFAOYSA-N    		 OC(=O)c1c2CCCCc2sc1NC(=O)c3ccc(Cl)cc3; C
    lc1ccc(cc1)C(=O)Nc1sc2CCCCc2c1C(=O)O; c1
    cc(ccc1C(=O)Nc2c(c3c(s2)CCCC3)C(=O)O)Cl    		 2-(4-chlorobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
    48997 Z5H
    CHEMBL5559914    		 1 C21 H25 N3 O S InChI=1S/C21H25N3OS/c1-16
    -7-9-17(10-8-16)21(11-3-4
    -12-21)20-22-19(25-23-20)
    15-24(2)14-18-6-5-13-26-1
    8/h5-10,13H,3-4,11-12,14-
    15H2,1-2H3;
    GPXYCFQNEZDPGQ-UHFFFAOYSA-N    		 Cc1ccc(cc1)C2(CCCC2)c3nc(on3)CN(C)Cc4ccc
    s4; CN(Cc1onc(n1)C2(CCCC2)c3ccc(C)cc3)Cc
    4sccc4; CN(Cc1nc(no1)C1(CCCC1)c1ccc(C)cc
    1)Cc1cccs1    		 N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-[(thiophen-2-yl)methyl]methanamine
    48998 Z5I
    CHEMBL445966
    ZINC000000155654    		 1 C11 H9 N O2 InChI=1S/C11H9NO2/c13-11(
    14)6-5-8-7-12-10-4-2-1-3-
    9(8)10/h1-7,12H,(H,13,14)
    /b6-5+;
    PLVPPLCLBIEYEA-AATRIKPKSA-N    		 c1ccc2c(c1)c(c[nH]2)C=CC(=O)O; c1ccc2c(c
    1)c(c[nH]2)/C=C/C(=O)O; OC(=O)C=Cc1c[nH]
    c2ccccc12; OC(=O)\C=C\c1c[nH]c2ccccc12    		 (~{E})-3-(1~{H}-indol-3-yl)prop-2-enoic acid
    48999 Z5J
    ZINC000002046819    		 0 C6 H12 O4 InChI=1S/C6H12O4/c1-3-6(9
    )4(7)2-5(8)10-3/h3-9H,2H2
    ,1H3/t3-,4-,5-,6-/m0/s1;
    FDWRIIDFYSUTDP-BXKVDMCESA-N    		 OC1C(OC(O)CC1O)C; C[CH]1O[CH](O)C[CH](O)
    [CH]1O; C[C@@H]1O[C@H](O)C[C@H](O)[C@H]1
    O; C[C@H]1[C@@H]([C@H](CC(O1)O)O)O; CC1C
    (C(CC(O1)O)O)O    		 beta-L-Olivopyranose;
    beta-L-Olivose;
    2,6-dideoxy-beta-L-arabino-hexopyranose;
    2,6-dideoxy-beta-L-glucopyranose;
    2,6-dideoxy-beta-L-mannopyranose;
    2-deoxy-beta-L-quinovopyranose;
    2-deoxy-beta-L-rhamnoopyranose;
    L-Olivose;
    Olivose
    49000 Z5K
    CHEMBL3087815    		 3 C13 H19 F3 N2 O2 S InChI=1S/C13H19F3N2O2S/c1
    -3-18(4-2)9-8-17-21(19,20
    )12-7-5-6-11(10-12)13(14,
    15)16/h5-7,10,17H,3-4,8-9
    H2,1-2H3;
    LCVUXYUASXEIMC-UHFFFAOYSA-N    		 CCN(CC)CCNS(=O)(=O)c1cccc(c1)C(F)(F)F; C
    CN(CC)CCN[S](=O)(=O)c1cccc(c1)C(F)(F)F;
    O=S(=O)(NCCN(CC)CC)c1cc(ccc1)C(F)(F)F    		 N-[2-(diethylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).