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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    13401
    A1H6M    		 2 C22 H30 O InChI=1S/C22H30O/c1-17(15
    -20-9-5-8-19(16-20)12-14-
    23)10-11-21-18(2)7-6-13-2
    2(21,3)4/h10-12,14-16H,5-
    9,13H2,1-4H3/b11-10+,17-1
    5+,19-12+;
    FOYUFPJPFUUNOX-ZRTTZBFNSA-N    		 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C2=C/C(=C/C=
    O)/CCC2)/C; CC(\C=C\C1=C(C)CCCC1(C)C)=C/
    C2=C/C(CCC2)=C/C=O; CC1=C(C(CCC1)(C)C)C=
    CC(=CC2=CC(=CC=O)CCC2)C; CC(C=CC1=C(C)CC
    CC1(C)C)=CC2=CC(CCC2)=CC=O    		 11,20-Ethanoretinal;
    (2E)-2-[3-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]cyclohex-2-en-1-ylidene]ethanal;
    Retinal 6.11
    13402
    A1H6O    		 2 C37 H52 F N5 O5 S2 InChI=1S/C37H52FN5O5S2/c1
    -24-31(49-23-40-24)28-10-
    8-25(9-11-28)19-39-33(45)
    30-18-29(44)21-43(30)34(4
    6)32(41-35(47)37(38)12-13
    -37)36(2,3)50-22-27-6-4-2
    6(5-7-27)20-42-14-16-48-1
    7-15-42/h8-11,23,26-27,29
    -30,32,44H,4-7,12-22H2,1-
    3H3,(H,39,45)(H,41,47)/t2
    6-,27+,29-,30+,32-/m1/s1;
    CLXVPFKDBLSVPK-WRZLIUBLSA-N    		 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=
    O)[CH](NC(=O)C4(F)CC4)C(C)(C)SC[CH]5CC[C
    H](CC5)CN6CCOCC6)cc2; Cc1ncsc1c2ccc(CNC(
    =O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O
    )C4(F)CC4)C(C)(C)SC[C@H]5CC[C@H](CC5)CN6
    CCOCC6)cc2; Cc1c(scn1)c2ccc(cc2)CNC(=O)C
    3CC(CN3C(=O)C(C(C)(C)SCC4CCC(CC4)CN5CCOC
    C5)NC(=O)C6(CC6)F)O; Cc1c(scn1)c2ccc(cc2
    )CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)
    (C)SCC4CCC(CC4)CN5CCOCC5)NC(=O)C6(CC6)F)
    O    		 (2S,4R)-1-[(2R)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[cis-4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    13403
    A1H6W    		 2 C21 H20 O9 InChI=1S/C21H20O9/c22-7-1
    4-17(26)18(27)19(28)21(30
    -14)15-13(24)6-5-11-16(25
    )12(8-29-20(11)15)9-1-3-1
    0(23)4-2-9/h1-6,8,14,17-1
    9,21-24,26-28H,7H2/t14-,1
    7-,18+,19-,21+/m1/s1;
    HKEAFJYKMMKDOR-VPRICQMDSA-N    		 c1cc(ccc1C2=COc3c(ccc(c3C4C(C(C(C(O4)CO)
    O)O)O)O)C2=O)O; c1cc(ccc1C2=COc3c(ccc(c3
    [C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)
    O)O)O)C2=O)O; OC[C@H]1O[C@H]([C@H](O)[C@
    @H](O)[C@@H]1O)c2c(O)ccc3C(=O)C(=COc23)c
    4ccc(O)cc4; OC[CH]1O[CH]([CH](O)[CH](O)[
    CH]1O)c2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc
    4    		 Puerarin;
    Daidzein-8-C-glucoside;
    Kakonein;
    8-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one
    13404
    A1H6Y    		 2 C7 H7 Br O2 S InChI=1S/C7H7BrO2S/c1-11(
    9,10)7-4-2-6(8)3-5-7/h2-5
    H,1H3;
    FJLFSYRGFJDJMQ-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccc(Br)cc1; CS(=O)(=O)c1cc
    c(cc1)Br    		 1-bromanyl-4-methylsulfonyl-benzene
    13405
    A1H70    		 1 C20 H22 Cl2 N2 O5 S InChI=1S/C20H22Cl2N2O5S/c
    1-2-14-15-6-7-18(20(26)27
    )23(15)19(25)17-5-3-4-16(
    14)24(17)30(28,29)13-9-11
    (21)8-12(22)10-13/h2,8-10
    ,14-18H,1,3-7H2,(H,26,27)
    /t14-,15-,16+,17-,18-/m0/
    s1;
    SRHNUYKTBCXYAO-JCECYMMASA-N    		 OC(=O)[CH]1CC[CH]2[CH](C=C)[CH]3CCC[CH](
    N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(=O)N12;
    C=C[C@@H]1[C@H]2CCC[C@H](N2S(=O)(=O)c3cc
    (cc(c3)Cl)Cl)C(=O)N4[C@H]1CC[C@H]4C(=O)O
    ; OC(=O)[C@@H]1CC[C@H]2[C@H](C=C)[C@H]3C
    CC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(
    =O)N12; C=CC1C2CCCC(N2S(=O)(=O)c3cc(cc(c
    3)Cl)Cl)C(=O)N4C1CCC4C(=O)O    		 (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid
    13406
    A1H71    		 4 C31 H49 N5 O7 InChI=1S/C31H49N5O7/c1-4-
    5-7-15-27(39)36-29(20(2)3
    8)31(42)34-24-14-10-11-16
    -33-28(40)18-26(43-21(3)2
    3(32)19-37)25(35-30(24)41
    )17-22-12-8-6-9-13-22/h6,
    8-9,12-13,19-21,23-26,29,
    38H,4-5,7,10-11,14-18,32H
    2,1-3H3,(H,33,40)(H,34,42
    )(H,35,41)(H,36,39)/t20-,
    21-,23-,24+,25+,26-,29+/m
    1/s1;
    HOEOOAXICHBHHS-QBMMHFALSA-N    		 CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]
    1CCCCNC(=O)C[C@@H](O[C@H](C)[C@H](N)C=O)
    [C@H](Cc2ccccc2)NC1=O; CCCCCC(=O)N[CH]([
    CH](C)O)C(=O)N[CH]1CCCCNC(=O)C[CH](O[CH]
    (C)[CH](N)C=O)[CH](Cc2ccccc2)NC1=O; CCCC
    CC(=O)NC(C(C)O)C(=O)NC1CCCCNC(=O)CC(C(NC
    1=O)Cc2ccccc2)OC(C)C(C=O)N; CCCCCC(=O)N[
    C@@H]([C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)C
    [C@H]([C@@H](NC1=O)Cc2ccccc2)O[C@H](C)[C
    @@H](C=O)N    		 sybactin derivative;
    ~{N}-[(2~{S},3~{R})-1-[[(4~{R},5~{S},8~{S})-4-[(2~{R},3~{S})-3-azanyl-4-oxidanylidene-butan-2-yl]oxy-2,7-bis(oxidanylidene)-5-(phenylmethyl)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]hexanamide
    13407
    A1H72    		 1 C27 H44 O4 InChI=1S/C27H44O4/c1-17(8
    -6-14-26(3,4)31)21-12-13-
    22-19(9-7-15-27(21,22)5)1
    0-11-20-18(2)23(28)16-24(
    29)25(20)30/h10-11,17,21-
    25,28-31H,2,6-9,12-16H2,1
    ,3-5H3/b19-10+,20-11+/t17
    -,21-,22+,23+,24+,25-,27-
    /m1/s1;
    PYBFQKUAPVFDQB-ABENJQMPSA-N    		 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12
    C)=CC=C3[CH](O)[CH](O)C[CH](O)C3=C; CC(C
    CCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C(CC(C3
    =C)O)O)O)C; C[C@H](CCCC(C)(C)O)[C@H]1CC[
    C@H]2\C(CCC[C@]12C)=C\C=C/3[C@@H](O)[C@@
    H](O)C[C@H](O)C/3=C; C[C@H](CCCC(C)(C)O)
    [C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\[C
    @H]([C@H](C[C@@H](C3=C)O)O)O)C    		 1,4b,25-trihydroxyvitamin D3;
    (1R,2S,4S,6E)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol
    13408
    A1H73    		 1 C26 H20 F3 N5 O2 InChI=1S/C26H20F3N5O2/c27
    -15-3-1-14(2-4-15)12-33-8
    -7-26(25(33)36)19-6-5-16(
    28)9-18(19)24(35)34(26)13
    -17-10-21-22(31-17)11-20(
    29)23(30)32-21/h1-6,9-11,
    31H,7-8,12-13H2,(H2,30,32
    )/t26-/m0/s1;
    BJIUKEMXFQJDBZ-SANMLTNESA-N    		 c1cc(ccc1CN2CCC3(C2=O)c4ccc(cc4C(=O)N3Cc
    5cc6c([nH]5)cc(c(n6)N)F)F)F; c1cc(ccc1CN
    2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([
    nH]5)cc(c(n6)N)F)F)F; Nc1nc2cc(CN3C(=O)c
    4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6)C5=O)[nH
    ]c2cc1F; Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C@
    ]35CCN(Cc6ccc(F)cc6)C5=O)[nH]c2cc1F    		 (3~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
    13409
    A1H74    		 1 C33 H33 N9 O2 InChI=1S/C33H33N9O2/c1-33
    (2,3)27-18-28(42(40-27)24
    -9-10-26-22(17-24)7-5-11-
    34-26)39-32(43)38-23-8-4-
    6-21(16-23)25-19-35-30-29
    (25)31(37-20-36-30)41-12-
    14-44-15-13-41/h4-11,16-2
    0H,12-15H2,1-3H3,(H,35,36
    ,37)(H2,38,39,43);
    VZYRIZGYTGKYQV-UHFFFAOYSA-N    		 CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c3c[nH]c4n
    cnc(N5CCOCC5)c34)n(n1)c6ccc7ncccc7c6; CC
    (C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)N
    c4cccc(c4)c5c[nH]c6c5c(ncn6)N7CCOCC7    		 1-(5-~{tert}-butyl-2-quinolin-6-yl-pyrazol-3-yl)-3-[3-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]urea
    13410
    A1H75    		 1 C34 H56 O4 InChI=1S/C34H56O4/c1-22-2
    4(19-26(35)21-31(22)36)12
    -11-23-9-7-17-34(6)29(23)
    13-14-30(34)27(10-8-16-32
    (2,3)37)28-20-25(28)15-18
    -33(4,5)38/h11-12,25-31,3
    5-38H,1,7-10,13-21H2,2-6H
    3/b23-11+,24-12-/t25-,26+
    ,27-,28+,29+,30-,31+,34+/
    m1/s1;
    IKZQBCYVSWLJFE-OZUXJOQISA-N    		 CC(C)(O)CCC[CH]([CH]1C[CH]1CCC(C)(C)O)[C
    H]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH
    ](O)C4=C; C[C@]12CCC/C(=C\C=C/3\C[C@H](C
    [C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@H](C
    CCC(C)(C)O)[C@H]4C[C@@H]4CCC(C)(C)O; CC1
    2CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC(
    C)(C)O)C4CC4CCC(C)(C)O; CC(C)(O)CCC[C@H]
    ([C@H]1C[C@@H]1CCC(C)(C)O)[C@H]2CC[C@H]3
    \C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H](O
    )C4=C    		 (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{R})-5-methyl-1-[(1~{S},2~{S})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    13411
    A1H76    		 1 C24 H19 F N4 O2 InChI=1S/C24H19FN4O2/c25-
    16-9-7-15(8-10-16)13-27-2
    3(30)22-18-4-1-2-5-19(18)
    24(31)29(22)14-17-12-21-2
    0(28-17)6-3-11-26-21/h1-1
    2,22,28H,13-14H2,(H,27,30
    )/t22-/m0/s1;
    YXPLZOYUGUVWOT-QFIPXVFZSA-N    		 c1ccc2c(c1)C(N(C2=O)Cc3cc4c([nH]3)cccn4)
    C(=O)NCc5ccc(cc5)F; c1ccc2c(c1)[C@H](N(C
    2=O)Cc3cc4c([nH]3)cccn4)C(=O)NCc5ccc(cc5
    )F; Fc1ccc(CNC(=O)[C@H]2N(Cc3[nH]c4cccnc
    4c3)C(=O)c5ccccc25)cc1; Fc1ccc(CNC(=O)[C
    H]2N(Cc3[nH]c4cccnc4c3)C(=O)c5ccccc25)cc
    1    		 (1~{S})-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-2-(1~{H}-pyrrolo[3,2-b]pyridin-2-ylmethyl)-1~{H}-isoindole-1-carboxamide
    13412
    A1H77    		 1 C27 H30 N2 O InChI=1S/C27H30N2O/c30-26
    (18-28-17-20-14-15-20)25(
    16-19-8-2-1-3-9-19)29-27-
    23-12-6-4-10-21(23)22-11-
    5-7-13-24(22)27/h1-13,20,
    25-30H,14-18H2;
    UUSOVXKDONMOKG-UHFFFAOYSA-N    		 O[CH](CNCC1CC1)[CH](Cc2ccccc2)N[CH]3c4cc
    ccc4c5ccccc35; c1ccc(cc1)CC(C(CNCC2CC2)O
    )NC3c4ccccc4-c5c3cccc5; c1ccc(cc1)C[C@@H
    ]([C@@H](CNCC2CC2)O)NC3c4ccccc4-c5c3cccc
    5; O[C@H](CNCC1CC1)[C@@H](Cc2ccccc2)N[C@
    @H]3c4ccccc4c5ccccc35    		 (2~{R},3~{S})-1-(cyclopropylmethylamino)-3-(9~{H}-fluoren-9-ylamino)-4-phenyl-butan-2-ol
    13413
    A1H78    		 1 C20 H23 Cl2 N3 O4 S InChI=1S/C20H23Cl2N3O4S/c
    1-2-14-15-6-7-17(19(23)26
    )24(15)20(27)18-5-3-4-16(
    14)25(18)30(28,29)13-9-11
    (21)8-12(22)10-13/h2,8-10
    ,14-18H,1,3-7H2,(H2,23,26
    )/t14-,15-,16+,17-,18-/m0
    /s1;
    ZGEJIUXZFUWPAM-JCECYMMASA-N    		 C=CC1C2CCCC(N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)
    C(=O)N4C1CCC4C(=O)N; NC(=O)[CH]1CC[CH]2[
    CH](C=C)[CH]3CCC[CH](N3[S](=O)(=O)c4cc(C
    l)cc(Cl)c4)C(=O)N12; NC(=O)[C@@H]1CC[C@H
    ]2[C@H](C=C)[C@H]3CCC[C@H](N3[S](=O)(=O)
    c4cc(Cl)cc(Cl)c4)C(=O)N12; C=C[C@@H]1[C@
    H]2CCC[C@H](N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)
    C(=O)N4[C@H]1CC[C@H]4C(=O)N    		 (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxamide
    13414
    A1H7A    		 3 C28 H38 N2 O6 S InChI=1S/C28H38N2O6S/c1-1
    8-29-16-21(37-18)17-36-28
    (32)22-12-8-9-13-30(22)27
    (31)25(19-10-6-5-7-11-19)
    20-14-23(33-2)26(35-4)24(
    15-20)34-3/h14-16,19,22,2
    5H,5-13,17H2,1-4H3/t22-,2
    5-/m0/s1;
    SVRWAJARXFNRPM-DHLKQENFSA-N    		 COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3
    CCCC[C@H]3C(=O)OCc4sc(C)nc4; Cc1ncc(s1)C
    OC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)O
    C)C4CCCCC4; COc1cc(cc(OC)c1OC)[CH](C2CCC
    CC2)C(=O)N3CCCC[CH]3C(=O)OCc4sc(C)nc4; C
    c1ncc(s1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](
    c3cc(c(c(c3)OC)OC)OC)C4CCCCC4    		 (2-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
    13415
    A1H7B    		 2 C28 H38 N2 O6 S InChI=1S/C28H38N2O6S/c1-1
    8-24(37-17-29-18)16-36-28
    (32)21-12-8-9-13-30(21)27
    (31)25(19-10-6-5-7-11-19)
    20-14-22(33-2)26(35-4)23(
    15-20)34-3/h14-15,17,19,2
    1,25H,5-13,16H2,1-4H3/t21
    -,25-/m0/s1;
    QGFACBYRMIEZCB-OFVILXPXSA-N    		 COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3
    CCCC[C@H]3C(=O)OCc4scnc4C; Cc1c(scn1)COC
    (=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)
    OC)OC)OC)C4CCCCC4; Cc1c(scn1)COC(=O)C2CC
    CCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
    ; COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N
    3CCCC[CH]3C(=O)OCc4scnc4C    		 (4-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
    13416
    A1H7C    		 2 C27 H35 Cl N2 O6 S InChI=1S/C27H35ClN2O6S/c1
    -33-20-13-18(14-21(34-2)2
    4(20)35-3)23(17-9-5-4-6-1
    0-17)26(31)30-12-8-7-11-1
    9(30)27(32)36-15-22-25(28
    )29-16-37-22/h13-14,16-17
    ,19,23H,4-12,15H2,1-3H3/t
    19-,23-/m0/s1;
    BSUWGRNFALITMP-CVDCTZTESA-N    		 COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCC
    C3C(=O)OCc4c(ncs4)Cl; COc1cc(cc(c1OC)OC)
    [C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc
    4c(ncs4)Cl; COc1cc(cc(OC)c1OC)[CH](C2CCC
    CC2)C(=O)N3CCCC[CH]3C(=O)OCc4scnc4Cl; CO
    c1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CC
    CC[C@H]3C(=O)OCc4scnc4Cl    		 (4-chloranyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
    13417
    A1H7D    		 2 C30 H43 N3 O6 InChI=1S/C30H43N3O6/c1-5-
    14-32-19-21(18-31-32)20-3
    9-30(35)24-13-9-10-15-33(
    24)29(34)27(22-11-7-6-8-1
    2-22)23-16-25(36-2)28(38-
    4)26(17-23)37-3/h16-19,22
    ,24,27H,5-15,20H2,1-4H3/t
    24-,27-/m0/s1;
    HVWPRXIQGCFSII-IGKIAQTJSA-N    		 CCCn1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@
    H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4; CCCn1c
    c(COC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c
    4cc(OC)c(OC)c(OC)c4)cn1; CCCn1cc(cn1)COC
    (=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)
    C4CCCCC4; CCCn1cc(COC(=O)[C@@H]2CCCCN2C(
    =O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)
    cn1    		 (1-propylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
    13418
    A1H7E    		 2 C29 H41 N3 O7 InChI=1S/C29H41N3O7/c1-36
    -24-15-22(16-25(37-2)27(2
    4)38-3)26(21-9-5-4-6-10-2
    1)28(34)32-12-8-7-11-23(3
    2)29(35)39-19-20-17-30-31
    (18-20)13-14-33/h15-18,21
    ,23,26,33H,4-14,19H2,1-3H
    3/t23-,26-/m0/s1;
    NKOOEKXFGPRCRA-OZXSUGGESA-N    		 COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3
    CCCC[C@H]3C(=O)OCc4cnn(CCO)c4; COc1cc(cc
    (OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C
    (=O)OCc4cnn(CCO)c4; COc1cc(cc(c1OC)OC)C(
    C2CCCCC2)C(=O)N3CCCCC3C(=O)OCc4cnn(c4)CC
    O; COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O
    )N3CCCC[C@H]3C(=O)OCc4cnn(c4)CCO    		 [1-(2-hydroxyethyl)pyrazol-4-yl]methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
    13419
    A1H7F    		 2 C29 H41 N3 O6 InChI=1S/C29H41N3O6/c1-5-
    31-18-20(17-30-31)19-38-2
    9(34)23-13-9-10-14-32(23)
    28(33)26(21-11-7-6-8-12-2
    1)22-15-24(35-2)27(37-4)2
    5(16-22)36-3/h15-18,21,23
    ,26H,5-14,19H2,1-4H3/t23-
    ,26-/m0/s1;
    SLRMGPGDBBZIPB-OZXSUGGESA-N    		 CCn1cc(COC(=O)[CH]2CCCCN2C(=O)[CH](C3CCC
    CC3)c4cc(OC)c(OC)c(OC)c4)cn1; CCn1cc(COC
    (=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4
    cc(OC)c(OC)c(OC)c4)cn1; CCn1cc(cn1)COC(=
    O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC
    )OC)OC)C4CCCCC4; CCn1cc(cn1)COC(=O)C2CCC
    CN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4    		 (1-ethylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
    13420
    A1H7G    		 2 C30 H43 N3 O6 InChI=1S/C30H43N3O6/c1-20
    (2)33-18-21(17-31-33)19-3
    9-30(35)24-13-9-10-14-32(
    24)29(34)27(22-11-7-6-8-1
    2-22)23-15-25(36-3)28(38-
    5)26(16-23)37-4/h15-18,20
    ,22,24,27H,6-14,19H2,1-5H
    3/t24-,27-/m0/s1;
    UJDKLVXYTQFNCX-IGKIAQTJSA-N    		 CC(C)n1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc
    (c(c(c3)OC)OC)OC)C4CCCCC4; CC(C)n1cc(cn1
    )COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c
    (c3)OC)OC)OC)C4CCCCC4; COc1cc(cc(OC)c1OC
    )[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OC
    c4cnn(c4)C(C)C; COc1cc(cc(OC)c1OC)[CH](C
    2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(c4)
    C(C)C    		 (1-propan-2-ylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
    13421
    A1H7I    		 2 C14 H17 F2 N5 O2 S InChI=1S/C14H17F2N5O2S/c1
    -14(2,3)10-7-21(20-17-10)
    6-8-4-5-9(24-8)12(22)18-1
    9-13(23)11(15)16/h4-5,7,1
    1H,6H2,1-3H3,(H,18,22)(H,
    19,23);
    WHYQSTYKVOXDDY-UHFFFAOYSA-N    		 CC(C)(C)c1cn(Cc2sc(cc2)C(=O)NNC(=O)C(F)F
    )nn1; CC(C)(C)c1cn(nn1)Cc2ccc(s2)C(=O)NN
    C(=O)C(F)F    		 ~{N}'-[2,2-bis(fluoranyl)ethanoyl]-5-[(4-~{tert}-butyl-1,2,3-triazol-1-yl)methyl]thiophene-2-carbohydrazide
    13422
    A1H7J    		 0 C12 H18 B N2 O5 S InChI=1S/C12H18BN2O5S/c16
    -13(17)11-6-2-1-5-10(11)1
    2(20-13)9-14-21(18,19)15-
    7-3-4-8-15/h1-2,5-6,12,14
    ,16-17H,3-4,7-9H2/t12-/m0
    /s1;
    AQWMHRDFDPGTAN-LBPRGKRZSA-N    		 B1(c2ccccc2C(O1)CNS(=O)(=O)N3CCCC3)(O)O;
    B1(c2ccccc2[C@@H](O1)CNS(=O)(=O)N3CCCC3
    )(O)O; O[B]1(O)O[C@@H](CN[S](=O)(=O)N2CC
    CC2)c3ccccc13; O[B]1(O)O[CH](CN[S](=O)(=
    O)N2CCCC2)c3ccccc13    		 ~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide
    13423
    A1H7K    		 0 C34 H38 N8 O4 InChI=1S/C34H38N8O4/c1-3-
    4-8-29(42-32(44)23-12-15-
    38-26(17-23)20-35)34(46)4
    0-25(18-24-21-39-28-9-6-5
    -7-27(24)28)19-31(43)41-3
    0(33(45)36-2)16-22-10-13-
    37-14-11-22/h5-7,9-15,17,
    21,25,29-30,39H,3-4,8,16,
    18-19H2,1-2H3,(H,36,45)(H
    ,40,46)(H,41,43)(H,42,44)
    /t25-,29+,30+/m0/s1;
    YMPYNXUJQAKPAW-AWJLRTIGSA-N    		 CCCC[CH](NC(=O)c1ccnc(c1)C#N)C(=O)N[CH](
    CC(=O)N[CH](Cc2ccncc2)C(=O)NC)Cc3c[nH]c4
    ccccc34; CCCC[C@@H](NC(=O)c1ccnc(c1)C#N)
    C(=O)N[C@H](CC(=O)N[C@H](Cc2ccncc2)C(=O)
    NC)Cc3c[nH]c4ccccc34; CCCCC(C(=O)NC(Cc1c
    [nH]c2c1cccc2)CC(=O)NC(Cc3ccncc3)C(=O)NC
    )NC(=O)c4ccnc(c4)C#N; CCCC[C@H](C(=O)N[C
    @@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@H](Cc3c
    cncc3)C(=O)NC)NC(=O)c4ccnc(c4)C#N    		 2-cyano-~{N}-[(2~{R})-1-[[(2~{S})-1-(1~{H}-indol-3-yl)-4-[[(2~{R})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]amino]-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]pyridine-4-carboxamide
    13424
    A1H7L    		 0 C33 H35 N7 O5 InChI=1S/C33H35N7O5/c1-2-
    3-7-28(40-31(42)22-11-14-
    36-25(16-22)19-34)32(43)3
    8-24(17-23-20-37-27-8-5-4
    -6-26(23)27)18-30(41)39-2
    9(33(44)45)15-21-9-12-35-
    13-10-21/h4-6,8-14,16,20,
    24,28-29,37H,2-3,7,15,17-
    18H2,1H3,(H,38,43)(H,39,4
    1)(H,40,42)(H,44,45)/t24-
    ,28-,29+/m1/s1;
    VEFWZDZSXQXSNX-USOMCTOXSA-N    		 CCCC[CH](NC(=O)c1ccnc(c1)C#N)C(=O)N[CH](
    CC(=O)N[CH](Cc2ccncc2)C(O)=O)Cc3c[nH]c4c
    cccc34; CCCC[C@H](C(=O)N[C@H](Cc1c[nH]c2
    c1cccc2)CC(=O)N[C@@H](Cc3ccncc3)C(=O)O)N
    C(=O)c4ccnc(c4)C#N; CCCC[C@@H](NC(=O)c1c
    cnc(c1)C#N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc
    2ccncc2)C(O)=O)Cc3c[nH]c4ccccc34; CCCCC(
    C(=O)NC(Cc1c[nH]c2c1cccc2)CC(=O)NC(Cc3cc
    ncc3)C(=O)O)NC(=O)c4ccnc(c4)C#N    		 (2~{S})-2-[[(3~{R})-3-[[(2~{R})-2-[(2-cyanopyridin-4-yl)carbonylamino]hexanoyl]amino]-4-(1~{H}-indol-3-yl)butanoyl]amino]-3-pyridin-4-yl-propanoic acid
    13425
    A1H7N    		 1 C25 H20 N6 O InChI=1S/C25H20N6O/c1-2-2
    4(32)30-16-21-22(17-30)31
    (20-9-13-26-14-10-20)25(2
    9-21)19-6-3-5-18(15-19)7-
    8-23-27-11-4-12-28-23/h3-
    6,9-15H,2,16-17H2,1H3;
    LFOYLHMWBDCPST-UHFFFAOYSA-N    		 CCC(=O)N1Cc2nc(n(c3ccncc3)c2C1)c4cccc(c4
    )C#Cc5ncccn5; CCC(=O)N1Cc2c(n(c(n2)c3ccc
    c(c3)C#Cc4ncccn4)c5ccncc5)C1    		 1-[3-pyridin-4-yl-2-[3-(2-pyrimidin-2-ylethynyl)phenyl]-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
    13426
    A1H7O    		 2 C27 H25 N5 O2 InChI=1S/C27H25N5O2/c1-2-
    26(33)31-16-22-23(17-31)3
    2(21-10-12-28-13-11-21)27
    (30-22)20-5-3-4-18(14-20)
    6-9-25-29-15-24(34-25)19-
    7-8-19/h3-6,9-15,19H,2,7-
    8,16-17H2,1H3/b9-6+;
    DWPDTMOTWBPAEZ-RMKNXTFCSA-N    		 CCC(=O)N1Cc2c(n(c(n2)c3cccc(c3)C=Cc4ncc(
    o4)C5CC5)c6ccncc6)C1; CCC(=O)N1Cc2nc(n(c
    2C1)c3ccncc3)c4cccc(/C=C/c5oc(cn5)C6CC6)
    c4; CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4ccc
    c(C=Cc5oc(cn5)C6CC6)c4; CCC(=O)N1Cc2c(n(
    c(n2)c3cccc(c3)/C=C/c4ncc(o4)C5CC5)c6ccn
    cc6)C1    		 1-[2-[3-[(E)-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
    13427
    A1H7S    		 2 C34 H48 N2 O6 S InChI=1S/C34H48N2O6S/c1-1
    8(4-11-29(40)42-22-7-5-19
    (6-8-22)14-27-31(41)36-32
    (35)43-27)23-9-10-24-30-2
    5(17-28(39)34(23,24)3)33(
    2)13-12-21(37)15-20(33)16
    -26(30)38/h5-8,18,20-21,2
    3-26,28,30,37-39,43H,4,9-
    17H2,1-3H3,(H2,35,36,41)/
    t18-,20-,21-,23-,24+,25+,
    26-,28+,30+,33+,34-/m1/s1;
    AZJPRALYCGHSRZ-WZVCMSMPSA-N    		 CC(CCC(=O)Oc1ccc(cc1)CC2=SC(=NC2=O)N)C3C
    CC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C; C
    [CH](CCC(=O)Oc1ccc(CC2=[SH]C(=NC2=O)N)cc
    1)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH](O)
    CC[C]6(C)[CH]5C[CH](O)[C]34C; C[C@H](CCC
    (=O)Oc1ccc(CC2=[SH]C(=NC2=O)N)cc1)[C@H]3
    CC[C@H]4[C@@H]5[C@H](O)C[C@H]6C[C@H](O)C
    C[C@]6(C)[C@H]5C[C@H](O)[C@]34C; C[C@H](
    CCC(=O)Oc1ccc(cc1)CC2=SC(=NC2=O)N)[C@H]3
    CC[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4[C@@H
    ](C[C@@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C    		 [4-[(2-azanyl-4-oxidanylidene-1,3-thiazol-5-yl)methyl]phenyl] (4~{R})-4-[(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate
    13428
    A1H7T    		 2 C16 H18 N4 O3 S2 InChI=1S/C16H18N4O3S2/c1-
    11-15(21)19(2)7-8-20(11)1
    6-14(18-10-24-16)25(22,23
    )13-6-4-3-5-12(13)9-17/h3
    -6,11,18H,7-8,10H2,1-2H3/
    t11-/m1/s1;
    HLDSSZGQRKEKAO-LLVKDONJSA-N    		 CC1C(=O)N(CCN1C2=C(NCS2)S(=O)(=O)c3ccccc
    3C#N)C; C[C@@H]1C(=O)N(CCN1C2=C(NCS2)S(=
    O)(=O)c3ccccc3C#N)C; C[CH]1N(CCN(C)C1=O)
    C2=C(NCS2)[S](=O)(=O)c3ccccc3C#N; C[C@H]
    1N(CCN(C)C1=O)C2=C(NCS2)[S](=O)(=O)c3ccc
    cc3C#N    		 2-[[5-[(2~{R})-2,4-dimethyl-3-oxidanylidene-piperazin-1-yl]-2,3-dihydro-1,3-thiazol-4-yl]sulfonyl]benzenecarbonitrile
    13429
    A1H7U    		 1 C29 H41 N3 O6 InChI=1S/C29H41N3O6/c1-19
    -22(17-30-31(19)2)18-38-2
    9(34)23-13-9-10-14-32(23)
    28(33)26(20-11-7-6-8-12-2
    0)21-15-24(35-3)27(37-5)2
    5(16-21)36-4/h15-17,20,23
    ,26H,6-14,18H2,1-5H3/t23-
    ,26-/m0/s1;
    PSPZXGLIXLRMAD-OZXSUGGESA-N    		 COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3C
    CCC[CH]3C(=O)OCc4cnn(C)c4C; COc1cc(cc(OC
    )c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(
    =O)OCc4cnn(C)c4C; Cc1c(cnn1C)COC(=O)[C@@
    H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC
    )C4CCCCC4; Cc1c(cnn1C)COC(=O)C2CCCCN2C(=
    O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4    		 (1,5-dimethylpyrazol-4-yl)methyl (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate
    13430
    A1H7W    		 4 C27 H42 N8 O InChI=1S/C27H42N8O/c1-19(
    2)16-24-20(3)30-27(31-21(
    24)4)35-13-8-23(9-14-35)3
    3(5)25-17-22(18-29-32-25)
    26(36)28-10-15-34-11-6-7-
    12-34/h17-19,23H,6-16H2,1
    -5H3,(H,28,36);
    BCMAYBORMJZUOR-UHFFFAOYSA-N    		 Cc1c(c(nc(n1)N2CCC(CC2)N(C)c3cc(cnn3)C(=
    O)NCCN4CCCC4)C)CC(C)C; CC(C)Cc1c(C)nc(nc
    1C)N2CCC(CC2)N(C)c3cc(cnn3)C(=O)NCCN4CCC
    C4    		 6-[[1-[4,6-dimethyl-5-(2-methylpropyl)pyrimidin-2-yl]piperidin-4-yl]-methyl-amino]-N-(2-pyrrolidin-1-ylethyl)pyridazine-4-carboxamide
    13431
    A1H7X    		 3 C25 H23 N5 O2 InChI=1S/C25H23N5O2/c1-16
    -5-6-17(12-27-19-4-3-9-26
    -13-19)10-20(16)24-25(30(
    2)15-28-24)18-7-8-21-22(1
    1-18)32-14-23(31)29-21/h3
    -11,13,15,27H,12,14H2,1-2
    H3,(H,29,31);
    APUAYMXUHLOPLQ-UHFFFAOYSA-N    		 Cc1ccc(cc1c2c(n(cn2)C)c3ccc4c(c3)OCC(=O)
    N4)CNc5cccnc5; Cn1cnc(c2cc(CNc3cccnc3)cc
    c2C)c1c4ccc5NC(=O)COc5c4    		 7-[3-methyl-5-[2-methyl-5-[(pyridin-3-ylamino)methyl]phenyl]imidazol-4-yl]-4~{H}-1,4-benzoxazin-3-one
    13432
    A1H7Y    		 3 C26 H22 N4 O3 InChI=1S/C26H22N4O3/c1-16
    -8-9-18(26(32)28-19-6-4-3
    -5-7-19)12-20(16)24-25(30
    (2)15-27-24)17-10-11-21-2
    2(13-17)33-14-23(31)29-21
    /h3-13,15H,14H2,1-2H3,(H,
    28,32)(H,29,31);
    IRSPYYYZACJWSE-UHFFFAOYSA-N    		 Cn1cnc(c2cc(ccc2C)C(=O)Nc3ccccc3)c1c4ccc
    5NC(=O)COc5c4; Cc1ccc(cc1c2c(n(cn2)C)c3c
    cc4c(c3)OCC(=O)N4)C(=O)Nc5ccccc5    		 4-methyl-3-[1-methyl-5-(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)imidazol-4-yl]-~{N}-phenyl-benzamide
    13433
    A1H7Z    		 2 C25 H27 N3 O3 InChI=1S/C25H27N3O3/c1-16
    -6-7-18(14-28-10-4-3-5-11
    -28)12-20(16)25-24(17(2)3
    1-27-25)19-8-9-21-22(13-1
    9)30-15-23(29)26-21/h6-9,
    12-13H,3-5,10-11,14-15H2,
    1-2H3,(H,26,29);
    GCVYFXYBQCKHCH-UHFFFAOYSA-N    		 Cc1ccc(cc1c2c(c(on2)C)c3ccc4c(c3)OCC(=O)
    N4)CN5CCCCC5; Cc1onc(c2cc(CN3CCCCC3)ccc2
    C)c1c4ccc5NC(=O)COc5c4    		 7-[5-methyl-3-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-1,2-oxazol-4-yl]-4~{H}-1,4-benzoxazin-3-one
    13434
    A1H80    		 4 C62 H85 N11 O7 S InChI=1S/C62H85N11O7S/c1-
    42-57(44(3)80-68-42)48-22
    -25-52-51(36-48)66-54(26-
    19-45-17-23-50(24-18-45)7
    9-35-13-28-69(7)8)72(52)3
    4-33-70-29-31-71(32-30-70
    )40-56(76)63-27-12-10-9-1
    1-14-55(75)67-59(62(4,5)6
    )61(78)73-39-49(74)37-53(
    73)60(77)64-38-46-15-20-4
    7(21-16-46)58-43(2)65-41-
    81-58/h15-18,20-25,36,41,
    49,53,59,74H,9-14,19,26-3
    5,37-40H2,1-8H3,(H,63,76)
    (H,64,77)(H,67,75);
    ITTBTKCGUXDYKB-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4
    )CC(=O)NCCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)
    NCc6ccc(cc6)c7c(ncs7)C)O)C(C)(C)C)CCc8cc
    c(cc8)OCCCN(C)C; CN(C)CCCOc1ccc(CCc2nc3c
    c(ccc3n2CCN4CCN(CC4)CC(=O)NCCCCCCC(=O)NC
    (C(=O)N5CC(O)CC5C(=O)NCc6ccc(cc6)c7scnc7
    C)C(C)(C)C)c8c(C)onc8C)cc1    		 1-[2-[7-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]heptanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide;
    Meropenem, bound form
    13435
    A1H81    		 1 C36 H51 N7 O4 InChI=1S/C36H51N7O4/c1-27
    -36(28(2)47-39-27)30-10-1
    3-33-32(25-30)38-34(14-9-
    29-7-11-31(12-8-29)46-23-
    6-16-40(3)4)43(33)22-21-4
    1-17-19-42(20-18-41)26-35
    (44)37-15-24-45-5/h7-8,10
    -13,25H,6,9,14-24,26H2,1-
    5H3,(H,37,44);
    ZLYGYWHWWJLPIA-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4
    )CC(=O)NCCOC)CCc5ccc(cc5)OCCCN(C)C; COCC
    NC(=O)CN1CCN(CC1)CCn2c(CCc3ccc(OCCCN(C)C
    )cc3)nc4cc(ccc24)c5c(C)onc5C    		 2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]-N-(2-methoxyethyl)ethanamide
    13436
    A1H83    		 1 C48 H57 N9 O8 InChI=1S/C48H57N9O8/c1-31
    -44(32(2)65-52-31)34-12-1
    5-38-37(29-34)50-41(17-11
    -33-9-13-35(14-10-33)63-2
    7-6-20-53(3)4)56(38)26-25
    -54-21-23-55(24-22-54)30-
    43(59)49-19-28-64-40-8-5-
    7-36-45(40)48(62)57(47(36
    )61)39-16-18-42(58)51-46(
    39)60/h5,7-10,12-15,29,39
    H,6,11,16-28,30H2,1-4H3,(
    H,49,59)(H,51,58,60)/t39-
    /m1/s1;
    XOBMVWOYBYSFGT-LDLOPFEMSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4
    )CC(=O)NCCOc5cccc6c5C(=O)N(C6=O)C7CCC(=O
    )NC7=O)CCc8ccc(cc8)OCCCN(C)C; CN(C)CCCOc
    1ccc(CCc2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)N
    CCOc5cccc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=
    O)c56)c8c(C)onc8C)cc1; CN(C)CCCOc1ccc(CC
    c2nc3cc(ccc3n2CCN4CCN(CC4)CC(=O)NCCOc5cc
    cc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c56)c8c
    (C)onc8C)cc1; Cc1c(c(on1)C)c2ccc3c(c2)nc
    (n3CCN4CCN(CC4)CC(=O)NCCOc5cccc6c5C(=O)N
    (C6=O)[C@@H]7CCC(=O)NC7=O)CCc8ccc(cc8)OC
    CCN(C)C    		 N-[2-[2-[(3R)-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethyl]-2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanamide
    13437
    A1H84    		 1 C53 H64 N8 O13 InChI=1S/C53H64N8O13/c1-3
    5-49(36(2)74-58-35)38-11-
    14-42-41(33-38)56-45(60(4
    2)21-20-59-22-27-70-28-23
    -59)16-10-37-8-12-39(13-9
    -37)72-24-4-7-46(62)54-18
    -25-68-29-31-71-32-30-69-
    26-19-55-48(64)34-73-44-6
    -3-5-40-50(44)53(67)61(52
    (40)66)43-15-17-47(63)57-
    51(43)65/h3,5-6,8-9,11-14
    ,33,43H,4,7,10,15-32,34H2
    ,1-2H3,(H,54,62)(H,55,64)
    (H,57,63,65);
    NNKVZEVLOMCMBP-UHFFFAOYSA-N    		 Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccc(
    OCCCC(=O)NCCOCCOCCOCCNC(=O)COc6cccc7C(=O
    )N(C8CCC(=O)NC8=O)C(=O)c67)cc5)nc3c2; Cc
    1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CC
    c5ccc(cc5)OCCCC(=O)NCCOCCOCCOCCNC(=O)COc
    6cccc7c6C(=O)N(C7=O)C8CCC(=O)NC8=O    		 N-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]butanamide
    13438
    A1H87    		 2 C14 H30 O7 InChI=1S/C14H30O7/c1-11(1
    7)4-19-9-14(7-15,8-16)10-
    20-6-13(3)21-5-12(2)18/h1
    1-13,15-18H,4-10H2,1-3H3/
    t11-,12-,13-/m0/s1;
    GYGFRXYZKNFZRH-AVGNSLFASA-N    		 CC(COCC(CO)(CO)COCC(C)OCC(C)O)O; C[C@@H]
    (COCC(CO)(CO)COC[C@H](C)OC[C@H](C)O)O; C
    [CH](O)COCC(CO)(CO)COC[CH](C)OC[CH](C)O;
    C[C@H](O)COCC(CO)(CO)COC[C@H](C)OC[C@H]
    (C)O    		 2-[[(2S)-2-oxidanylpropoxy]methyl]-2-[[(2S)-2-[(2S)-2-oxidanylpropoxy]propoxy]methyl]propane-1,3-diol
    13439
    A1H88    		 2 C7 H6 N2 O S InChI=1S/C7H6N2OS/c8-7-9-
    5-2-1-4(10)3-6(5)11-7/h1-
    3,10H,(H2,8,9);
    VLNVTNUTGNBNBY-UHFFFAOYSA-N    		 Nc1sc2cc(O)ccc2n1; c1cc2c(cc1O)sc(n2)N 2-amino-1,3-benzothiazol-6-ol;
    2-azanyl-1,3-benzothiazol-6-ol;
    2-Amino-6-hydroxybenzothiazole
    13440
    A1H8A    		 1 C21 H19 F N6 O2 S InChI=1S/C21H19FN6O2S/c22
    -13-7-5-12(6-8-13)9-25-18
    (29)17-15-3-1-2-4-16(15)1
    9(30)28(17)11-14-10-26-21
    (31-14)27-20(23)24/h1-8,1
    0,17H,9,11H2,(H,25,29)(H4
    ,23,24,26,27)/t17-/m0/s1;
    NPRBZWLUWCOAHM-KRWDZBQOSA-N    		 NC(=N)Nc1sc(CN2[CH](C(=O)NCc3ccc(F)cc3)c
    4ccccc4C2=O)cn1; c1ccc2c(c1)C(N(C2=O)Cc3
    cnc(s3)NC(=N)N)C(=O)NCc4ccc(cc4)F; NC(=N
    )Nc1sc(CN2[C@H](C(=O)NCc3ccc(F)cc3)c4ccc
    cc4C2=O)cn1; [H]/N=C(/N)\Nc1ncc(s1)CN2[C
    @@H](c3ccccc3C2=O)C(=O)NCc4ccc(cc4)F    		 (1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-carboxamide
    13441
    A1H8B    		 1 C26 H21 F2 N5 O2 InChI=1S/C26H21F2N5O2/c27
    -16-3-1-15(2-4-16)13-32-1
    0-9-26(25(32)35)20-6-5-17
    (28)11-19(20)24(34)33(26)
    14-18-12-22-21(30-18)7-8-
    23(29)31-22/h1-8,11-12,30
    H,9-10,13-14H2,(H2,29,31)
    /t26-/m0/s1;
    TWPCXFCEZJPTDU-SANMLTNESA-N    		 Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]35CC
    N(Cc6ccc(F)cc6)C5=O)cc2n1; Nc1ccc2[nH]c(
    CN3C(=O)c4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6
    )C5=O)cc2n1; c1cc(ccc1CN2CCC3(C2=O)c4ccc
    (cc4C(=O)N3Cc5cc6c([nH]5)ccc(n6)N)F)F; c
    1cc(ccc1CN2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N
    3Cc5cc6c([nH]5)ccc(n6)N)F)F    		 (3~{S})-2-[(5-azanyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
    13442
    A1H8C    		 2 C22 H25 N11 InChI=1S/C22H25N11/c1-2-3
    1(8-7-23)18-6-5-17(9-19(1
    8)32-13-25-26-14-32)28-20
    -10-21(29-16-3-4-16)33-22
    (30-20)15(11-24)12-27-33/
    h5-6,9-10,12-14,16,29H,2-
    4,7-8,23H2,1H3,(H,28,30);
    VVIQQTQLDDARAW-UHFFFAOYSA-N    		 CCN(CCN)c1ccc(cc1n2cnnc2)Nc3cc(n4c(n3)c(
    cn4)C#N)NC5CC5; CCN(CCN)c1ccc(Nc2cc(NC3C
    C3)n4ncc(C#N)c4n2)cc1n5cnnc5    		 5-[[4-[2-azanylethyl(ethyl)amino]-3-(1,2,4-triazol-4-yl)phenyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    13443
    A1H8D    		 3 O33 V15 InChI=1S/33O.15V/q21*-2;1
    2*-1;15*+4;
    DLKKHOPCDYTIQY-UHFFFAOYSA-N    		 [O-]=[V+4]123[O-2][V+4]45[O-2]6[V+4]78[O
    -2]4[V+4]94(=[O-])[O-2]7[V+4]7%10(=[O-])
    [O-2]8[V+4]8%11(=[O-])[O-2]7[V+4]7%12(=[
    O-])[O-2]8[V+4]8%13(=[O-])[O-2]%11[V+4]6
    6(=[O-])[O-2]5[V+4]5(=[O-])([O-2]68)[O-2
    ]1[V+4]16(=[O-])[O-2]5[V+4]5([O-2]%13)[O
    -2]1[V+4]1(=[O-])([O-2]57)[O-2]%12[V+4]5
    (=[O-])([O-2]%10)[O-2]9[V+4](=[O-])([O-2
    ]42)([O-2]36)[O-2]51; [O-].[O-].[O-].[O-
    ].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-
    ].[O--]1[V+4][O--][V+4]1[O--][V+4]2[O--]
    [V+4]3[O--][V+4][O--][V+4]4[O--][V+4]([O
    --]4)[O--][V+4]([O--]3)[O--][V+4]5[O--][
    V+4][O--][V+4]67[O--][V+4]([O--][V+4][O-
    -][V+4]([O--][V+4]([O--]5)[O--]6)[O--]7)
    [O--]2    		 Polyoxidovanadate complex
    13444
    A1H8F    		 1 C18 H24 Cl N3 O InChI=1S/C18H24ClN3O/c1-2
    -4-18(23)20-8-3-9-22-10-7
    -14-15-11-13(19)5-6-16(15
    )21-17(14)12-22/h5-6,11,2
    1H,2-4,7-10,12H2,1H3,(H,2
    0,23);
    AUJJZIKBHNXABX-UHFFFAOYSA-N    		 CCCC(=O)NCCCN1CCc2c3cc(ccc3[nH]c2C1)Cl;
    CCCC(=O)NCCCN1CCc2c(C1)[nH]c3ccc(Cl)cc23    		 N-[3-(6-chloranyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]butanamide
    13445
    A1H8G    		 4 C30 H36 N4 O5 InChI=1S/C30H36N4O5/c1-6-
    39-29(36)25-27(38-5)32-26
    -24(17-12-18-33(26)28(25)
    35)34(20(4)21-13-8-7-9-14
    -21)30(37)31-23-16-11-10-
    15-22(23)19(2)3/h7-11,13-
    16,19-20,24H,6,12,17-18H2
    ,1-5H3,(H,31,37);
    MLCVKHFILIDRCO-UHFFFAOYSA-N    		 CCOC(=O)C1=C(OC)N=C2[CH](CCCN2C1=O)N([CH
    ](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C; CCOC(=
    O)C1=C(N=C2[C@@H](CCCN2C1=O)N([C@@H](C)c
    3ccccc3)C(=O)Nc4ccccc4C(C)C)OC; CCOC(=O)
    C1=C(OC)N=C2[C@@H](CCCN2C1=O)N([C@@H](C)
    c3ccccc3)C(=O)Nc4ccccc4C(C)C; CCOC(=O)C1
    =C(N=C2C(CCCN2C1=O)N(C(C)c3ccccc3)C(=O)N
    c4ccccc4C(C)C)OC    		 ethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
    13446
    A1H8H    		 8 C10 H9 F2 N3 O InChI=1S/C10H9F2N3O/c11-7
    -1-2-8(9(12)3-7)10(16)4-1
    5-6-13-5-14-15/h1-3,5H,4,
    6H2,(H,13,14);
    UWNAFSDCDMGFTR-UHFFFAOYSA-N    		 Fc1ccc(C(=O)CN2CNC=N2)c(F)c1; c1cc(c(cc1
    F)F)C(=O)CN2CNC=N2    		 1-[2,4-bis(fluoranyl)phenyl]-2-(3,4-dihydro-1,2,4-triazol-2-yl)ethanone
    13447
    A1H8J    		 1 C20 H24 F3 N3 InChI=1S/C20H24F3N3/c1-25
    -10-12-26(13-11-25)15-17-
    4-8-19(9-5-17)24-14-16-2-
    6-18(7-3-16)20(21,22)23/h
    2-9,24H,10-15H2,1H3;
    UWUHFJDBLCVQMN-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)C(F)(F
    )F; CN1CCN(CC1)Cc2ccc(NCc3ccc(cc3)C(F)(F
    )F)cc2    		 4-[(4-methylpiperazin-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
    13448
    A1H8P    		 3 C6 H4 Br N3 InChI=1S/C6H4BrN3/c7-4-1-
    2-8-6-5(4)9-3-10-6/h1-3H,
    (H,8,9,10);
    DEFSPWZHYXXHLB-UHFFFAOYSA-N    		 c1cnc2c(c1Br)nc[nH]2; Brc1ccnc2[nH]cnc12 7-bromanyl-3~{H}-imidazo[4,5-b]pyridine
    13449
    A1H90    		 2 C22 H26 Cl2 N4 O3 InChI=1S/C22H26Cl2N4O3/c1
    -5-28(6-2)7-8-31-21-11-17
    -14(9-20(21)30-4)22(26-13
    -25-17)27-18-12-19(29-3)1
    6(24)10-15(18)23/h9-13H,5
    -8H2,1-4H3,(H,25,26,27);
    YEUBZDYIRNCXGP-UHFFFAOYSA-N    		 CCN(CC)CCOc1cc2c(cc1OC)c(ncn2)Nc3cc(c(cc
    3Cl)Cl)OC; CCN(CC)CCOc1cc2ncnc(Nc3cc(OC)
    c(Cl)cc3Cl)c2cc1OC    		 N-[2,4-bis(chloranyl)-5-methoxy-phenyl]-7-[2-(diethylamino)ethoxy]-6-methoxy-quinazolin-4-amine
    13450
    A1H95    		 1 C11 H17 N3 InChI=1S/C11H17N3/c1-9-4-
    3-5-11(13-9)14-7-6-12-10(
    2)8-14/h3-5,10,12H,6-8H2,
    1-2H3/t10-/m1/s1;
    YCMYTWGABUXSEI-SNVBAGLBSA-N    		 Cc1cccc(n1)N2CCNC(C2)C; C[CH]1CN(CCN1)c2
    cccc(C)n2; C[C@@H]1CN(CCN1)c2cccc(C)n2;
    Cc1cccc(n1)N2CCN[C@@H](C2)C    		 (3~{R})-3-methyl-1-(6-methylpyridin-2-yl)piperazine
    13451
    A1H97    		 3 C11 H15 N3 O InChI=1S/C11H15N3O/c1-5-1
    4(10-7-12-3-4-13-10)8-11(
    1)2-6-15-9-11/h3-4,7H,1-2
    ,5-6,8-9H2/t11-/m1/s1;
    ITTBXBSSJHVWJS-LLVKDONJSA-N    		 c1cnc(cn1)N2CC[C@]3(C2)CCOC3; c1cnc(cn1)
    N2CCC3(C2)CCOC3; C1C[C@@]2(CCN(C2)c3cncc
    n3)CO1; C1C[C]2(CCN(C2)c3cnccn3)CO1    		 (5~{R})-7-pyrazin-2-yl-2-oxa-7-azaspiro[4.4]nonane
    13452
    A1H9B    		 1 C32 H26 N2 O7 S InChI=1S/C32H26N2O7S/c1-4
    1-22-11-13-23(14-12-22)42
    (39,40)34-16-15-19-9-10-2
    0(17-21(19)18-34)29(32(37
    )38)33-31(36)27-8-4-7-26-
    28(27)24-5-2-3-6-25(24)30
    (26)35/h2-14,17,29H,15-16
    ,18H2,1H3,(H,33,36)(H,37,
    38)/t29-/m1/s1;
    WNEVPMDWAMPEDV-GDLZYMKVSA-N    		 COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3C2)[
    C@@H](NC(=O)c4cccc5C(=O)c6ccccc6c45)C(O)
    =O; COc1ccc(cc1)S(=O)(=O)N2CCc3ccc(cc3C2
    )[C@H](C(=O)O)NC(=O)c4cccc5c4-c6ccccc6C5
    =O; COc1ccc(cc1)[S](=O)(=O)N2CCc3ccc(cc3
    C2)[CH](NC(=O)c4cccc5C(=O)c6ccccc6c45)C(
    O)=O; COc1ccc(cc1)S(=O)(=O)N2CCc3ccc(cc3
    C2)C(C(=O)O)NC(=O)c4cccc5c4-c6ccccc6C5=O    		 (R)-2-(2-((4-methoxyphenyl)sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate;
    (2~{R})-2-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid
    13453
    A1H9C    		 1 C30 H24 N2 O7 S InChI=1S/C30H24N2O7S/c1-3
    9-20-12-14-21(15-13-20)40
    (37,38)31-17-18-6-4-7-19(
    16-18)27(30(35)36)32-29(3
    4)25-11-5-10-24-26(25)22-
    8-2-3-9-23(22)28(24)33/h2
    -16,27,31H,17H2,1H3,(H,32
    ,34)(H,35,36)/t27-/m1/s1;
    CLEMPUBHWYERSF-HHHXNRCGSA-N    		 COc1ccc(cc1)[S](=O)(=O)NCc2cccc(c2)[CH](
    NC(=O)c3cccc4C(=O)c5ccccc5c34)C(O)=O; CO
    c1ccc(cc1)[S](=O)(=O)NCc2cccc(c2)[C@@H](
    NC(=O)c3cccc4C(=O)c5ccccc5c34)C(O)=O; CO
    c1ccc(cc1)S(=O)(=O)NCc2cccc(c2)C(C(=O)O)
    NC(=O)c3cccc4c3-c5ccccc5C4=O; COc1ccc(cc
    1)S(=O)(=O)NCc2cccc(c2)[C@H](C(=O)O)NC(=
    O)c3cccc4c3-c5ccccc5C4=O    		 (R)-2-(3-(((4-methoxyphenyl)sulfonamido)methyl)phenyl)-2-(9-oxo-9H-fluorene-4-carboxamido)acetate;
    (2~{R})-2-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]phenyl]-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid
    13454
    A1H9D    		 2 C23 H34 N6 O7 InChI=1S/C23H34N6O7/c1-23
    (2,3)36-22(35)28-18-21(34
    )29(9-8-25-18)15(10-12-4-
    5-12)20(33)27-14(16(30)17
    (24)31)11-13-6-7-26-19(13
    )32/h8-9,12-16,30H,4-7,10
    -11H2,1-3H3,(H2,24,31)(H,
    26,32)(H,27,33)(H,25,28,3
    5)/t13-,14?,15-,16+/m0/s1;
    SNPLFEOZVQERMH-HNSVSWJLSA-N    		 CC(C)(C)OC(=O)NC1=NC=CN(C1=O)C(CC2CC2)C(
    =O)NC(CC3CCNC3=O)C(C(=O)N)O; CC(C)(C)OC(
    =O)NC1=NC=CN([C@@H](CC2CC2)C(=O)N[C@@H](
    C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C1=O; CC
    (C)(C)OC(=O)NC1=NC=CN([CH](CC2CC2)C(=O)N
    [CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O; C
    C(C)(C)OC(=O)NC1=NC=CN(C1=O)[C@@H](CC2CC
    2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=
    O)N)O    		 ~{tert}-butyl ~{N}-[4-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-3-oxidanylidene-pyrazin-2-yl]carbamate
    13455
    A1H9E    		 2 C24 H34 F N5 O7 InChI=1S/C24H34FN5O7/c1-2
    4(2,3)37-23(36)29-16-10-1
    4(25)11-30(22(16)35)17(8-
    12-4-5-12)21(34)28-15(18(
    31)19(26)32)9-13-6-7-27-2
    0(13)33/h10-13,15,17-18,3
    1H,4-9H2,1-3H3,(H2,26,32)
    (H,27,33)(H,28,34)(H,29,3
    6)/t13-,15+,17-,18-/m0/s1;
    VPOIUZYOJSCRKL-DHXZDTOLSA-N    		 CC(C)(C)OC(=O)NC1=CC(=CN(C1=O)[C@@H](CC2
    CC2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@@H](C
    (=O)N)O)F; CC(C)(C)OC(=O)NC1=CC(=CN(C1=O
    )C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O)
    F; CC(C)(C)OC(=O)NC1=CC(=CN([C@@H](CC2CC
    2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@H](O)C(
    N)=O)C1=O)F; CC(C)(C)OC(=O)NC1=CC(=CN([C
    H](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](
    O)C(N)=O)C1=O)F    		 ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{R},3~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate
    13456
    A1H9F    		 1 C37 H52 F N5 O5 S2 InChI=1S/C37H52FN5O5S2/c1
    -24-31(49-23-40-24)28-10-
    8-25(9-11-28)19-39-33(45)
    30-18-29(44)21-43(30)34(4
    6)32(41-35(47)37(38)12-13
    -37)36(2,3)50-22-27-6-4-2
    6(5-7-27)20-42-14-16-48-1
    7-15-42/h8-11,23,26-27,29
    -30,32,44H,4-7,12-22H2,1-
    3H3,(H,39,45)(H,41,47)/t2
    6-,27-,29-,30+,32-/m1/s1;
    CLXVPFKDBLSVPK-YBLDIBISSA-N    		 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=
    O)[CH](NC(=O)C4(F)CC4)C(C)(C)SC[CH]5CC[C
    H](CC5)CN6CCOCC6)cc2; Cc1c(scn1)c2ccc(cc
    2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)SCC4CCC(C
    C4)CN5CCOCC5)NC(=O)C6(CC6)F)O; Cc1ncsc1c
    2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@
    @H](NC(=O)C4(F)CC4)C(C)(C)SC[C@@H]5CC[C@
    H](CC5)CN6CCOCC6)cc2; Cc1c(scn1)c2ccc(cc
    2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C
    )(C)SCC4CCC(CC4)CN5CCOCC5)NC(=O)C6(CC6)F
    )O    		 (2S,4R)-1-[(2R)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-3-[[trans-4-(morpholin-4-ylmethyl)cyclohexyl]methylsulfanyl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    13457
    A1H9H    		 4 C64 H91 N11 O7 S InChI=1S/C64H91N11O7S/c1-
    44-59(46(3)82-70-44)50-24
    -27-54-53(38-50)68-56(28-
    21-47-19-25-52(26-20-47)8
    1-37-15-30-71(7)8)74(54)3
    6-35-72-31-33-73(34-32-72
    )42-58(78)65-29-14-12-10-
    9-11-13-16-57(77)69-61(64
    (4,5)6)63(80)75-41-51(76)
    39-55(75)62(79)66-40-48-1
    7-22-49(23-18-48)60-45(2)
    67-43-83-60/h17-20,22-27,
    38,43,45,51,55,61,76,83H,
    9-16,21,28-37,39-42H2,1-8
    H3,(H,65,78)(H,66,79)(H,6
    9,77)/t45?,51-,55+,61-/m1
    /s1;
    SLAFFBHMXMQEFJ-RVARQPPYSA-N    		 CC1N=C[SH]=C1c2ccc(CNC(=O)[CH]3C[CH](O)C
    N3C(=O)[CH](NC(=O)CCCCCCCCNC(=O)CN4CCN(C
    C4)CCn5c(CCc6ccc(OCCCN(C)C)cc6)nc7cc(ccc
    57)c8c(C)onc8C)C(C)(C)C)cc2; Cc1c(c(on1)
    C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCC
    CCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(c
    c6)C7=SC=NC7C)O)C(C)(C)C)CCc8ccc(cc8)OCC
    CN(C)C; Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN
    4CCN(CC4)CC(=O)NCCCCCCCCC(=O)N[C@H](C(=O
    )N5C[C@@H](C[C@H]5C(=O)NCc6ccc(cc6)C7=SC
    =NC7C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C;
    CC1N=C[SH]=C1c2ccc(CNC(=O)[C@@H]3C[C@@H]
    (O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CN
    4CCN(CC4)CCn5c(CCc6ccc(OCCCN(C)C)cc6)nc7
    cc(ccc57)c8c(C)onc8C)C(C)(C)C)cc2    		 (2S,4R)-1-[(2S)-2-[9-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]nonanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-4H-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    13458
    A1H9I    		 8 C5 H13 F N O InChI=1S/C5H13FNO/c1-7(2,
    5-6)3-4-8/h8H,3-5H2,1-2H3
    /q+1;
    PBVFROWIWWGIFK-UHFFFAOYSA-N    		 C[N+](C)(CCO)CF; C[N+](C)(CF)CCO fluoromethylcholine;
    N-(fluoromethyl)-2-hydroxy-N,N- dimethylethan-1-aminium
    13459
    A1H9K    		 8 C7 H16 N O InChI=1S/C7H16NO/c1-8(2,5
    -6-9)7-3-4-7/h7,9H,3-6H2,
    1-2H3/q+1;
    BVCAJCAPSNWOCO-UHFFFAOYSA-N    		 C[N+](C)(CCO)C1CC1 cyclopropylcholine;
    cyclopropyl-(2-hydroxyethyl)-dimethyl-azanium;
    N-(2-hydroxyethyl)-N,N-dimethylcyclopropanaminium
    13460
    A1H9L    		 8 C5 H12 F2 N InChI=1S/C5H12F2N/c1-8(2,
    5-7)4-3-6/h3-5H2,1-2H3/q+
    1;
    YOGYDOVCYPFAGS-UHFFFAOYSA-N    		 C[N+](C)(CCF)CF; C[N+](C)(CF)CCF difluorocholine;
    2-DEOXY-2-FLUOROHEXOPYRANOSYL FLUORIDE;
    2-DEOXY-2-FLUORO-ALPHA-D-MANNOSYL FLUORIDE;
    2-deoxy-2-fluoro-beta-D-mannosyl fluoride;
    2-deoxy-2-fluoro-D-mannosyl fluoride;
    2-deoxy-2-fluoro-mannosyl fluoride
    13461
    A1H9M    		 1 C16 H15 N3 O InChI=1S/C16H15N3O/c1-2-1
    6(20)18-14-6-3-11(4-7-14)
    12-5-8-15-13(9-12)10-17-1
    9-15/h3-10H,2H2,1H3,(H,17
    ,19)(H,18,20);
    RLWMPXUGNDBLGJ-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)c2ccc3[nH]ncc3c2; CCC(
    =O)Nc1ccc(cc1)c2ccc3c(c2)cn[nH]3    		 N-[4-(1H-indazol-5-yl)phenyl]propanamide;
    N-[4-(1H-indazol-5-yl)phenyl]prop-2-enamide (covalently bound)
    13462
    A1H9N    		 2 C25 H31 N5 O2 InChI=1S/C25H31N5O2/c1-16
    -15-32-23(19-6-7-24(26)28
    -12-19)14-30(16)13-20-10-
    17(20)8-9-27-25(31)22-11-
    18-4-2-3-5-21(18)29-22/h2
    -7,11-12,16-17,20,23,29H,
    8-10,13-15H2,1H3,(H2,26,2
    8)(H,27,31)/t16-,17-,20+,
    23+/m0/s1;
    JQBHQHNVJCDNEL-SLHLXQHXSA-N    		 CC1COC(CN1CC2CC2CCNC(=O)c3cc4ccccc4[nH]3
    )c5ccc(nc5)N; C[C@H]1CO[C@H](CN1C[C@H]2C
    [C@@H]2CCNC(=O)c3cc4ccccc4[nH]3)c5ccc(nc
    5)N; C[CH]1CO[CH](CN1C[CH]2C[CH]2CCNC(=O
    )c3[nH]c4ccccc4c3)c5ccc(N)nc5; C[C@H]1CO
    [C@H](CN1C[C@H]2C[C@@H]2CCNC(=O)c3[nH]c4
    ccccc4c3)c5ccc(N)nc5    		 N-[2-[(1R,2S)-2-[[(2S,5S)-2-(6-azanylpyridin-3-yl)-5-methyl-morpholin-4-yl]methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide
    13463
    A1H9P    		 1 C27 H42 O4 InChI=1S/C27H42O4/c1-17(8
    -6-14-26(3,4)31)21-12-13-
    22-19(9-7-15-27(21,22)5)1
    0-11-20-18(2)23(28)16-24(
    29)25(20)30/h6,10-11,14,1
    7,21-25,28-31H,2,7-9,12-1
    3,15-16H2,1,3-5H3/b14-6+,
    19-10+,20-11+/t17-,21-,22
    +,23+,24+,25+,27-/m1/s1;
    XJSWZYAFAWQLMY-QGBWYHTPSA-N    		 CC(CC=CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C(
    CC(C3=C)O)O)O)C; C[C@H](C/C=C/C(C)(C)O)[
    C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\[C@
    @H]([C@H](C[C@@H](C3=C)O)O)O)C; C[CH](CC
    =CC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C
    3[CH](O)[CH](O)C[CH](O)C3=C; C[C@H](C/C=
    C/C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=
    C\C=C/3[C@H](O)[C@@H](O)C[C@H](O)C/3=C    		 1,4a,25-trihydroxyvitamin D3;
    (1S,2S,4S,6E)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-6-methyl-6-oxidanyl-hept-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol
    13464
    A1H9Q    		 1 C20 H27 N3 O InChI=1S/C20H27N3O/c1-22-
    11-13-23(14-12-22)16-18-3
    -7-19(8-4-18)21-15-17-5-9
    -20(24-2)10-6-17/h3-10,21
    H,11-16H2,1-2H3;
    YSXAQEWWCSLFQO-UHFFFAOYSA-N    		 COc1ccc(CNc2ccc(CN3CCN(C)CC3)cc2)cc1; CN
    1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)OC    		 ~{N}-[(4-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
    13465
    A1H9R    		 1 C11 H17 N3 O InChI=1S/C11H17N3O/c1-8-1
    0(7-14(2)13-8)11(15)12-6-
    9-4-3-5-9/h7,9H,3-6H2,1-2
    H3,(H,12,15);
    LNNVYJLFRUGBHR-UHFFFAOYSA-N    		 Cc1c(cn(n1)C)C(=O)NCC2CCC2; Cn1cc(C(=O)N
    CC2CCC2)c(C)n1    		 ~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide
    13466
    A1H9S    		 1 C12 H13 N3 O2 InChI=1S/C12H13N3O2/c16-1
    1-10(8-14-12(17)15-11)13-
    7-6-9-4-2-1-3-5-9/h1-5,8,
    13H,6-7H2,(H2,14,15,16,17
    );
    YTAWLGVMCALKQG-UHFFFAOYSA-N    		 O=C1NC=C(NCCc2ccccc2)C(=O)N1; c1ccc(cc1)
    CCNC2=CNC(=O)NC2=O    		 5-(2-phenylethylamino)-1H-pyrimidine-2,4-dione
    13467
    A1H9T    		 2 C9 H6 F N3 O S InChI=1S/C9H6FN3OS/c10-7-
    4-2-1-3-6(7)8(14)12-9-13-
    11-5-15-9/h1-5H,(H,12,13,
    14);
    PVIJYXUXYUQGKX-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)Nc2nncs2)F; Fc1ccccc1C(=
    O)Nc2scnn2    		 2-fluoranyl-~{N}-(1,3,4-thiadiazol-2-yl)benzamide;
    2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzamide
    13468
    A1H9U    		 3 C10 H14 N2 O InChI=1S/C10H14N2O/c1-3-1
    0(13)12-9-6-4-5-8(11)7(9)
    2/h4-6H,3,11H2,1-2H3,(H,1
    2,13);
    XFEFCFAFNZDPDF-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1C)N; CCC(=O)Nc1cccc(N)c
    1C    		 ~{N}-(3-azanyl-2-methyl-phenyl)propanamide;
    N-(3-amino-2-methylphenyl)propanamide
    13469
    A1H9V    		 2 C5 H9 N3 O2 S InChI=1S/C5H9N3O2S/c1-8(2
    )11(9,10)5-3-6-7-4-5/h3-4
    H,1-2H3,(H,6,7);
    HEIPZBCMZXCIPT-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)c1c[nH]nc1; CN(C)S(=O)(=
    O)c1c[nH]nc1    		 ~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide;
    N,N-dimethyl-1H-pyrazole-4-sulfonamide
    13470
    A1H9W    		 1 C7 H15 N O2 InChI=1S/C7H15NO2/c1-8-7(
    6-9)2-4-10-5-3-7/h8-9H,2-
    6H2,1H3;
    YLEIOMUTHKGVET-UHFFFAOYSA-N    		 CNC1(CCOCC1)CO; CNC1(CO)CCOCC1 [4-(methylamino)oxan-4-yl]methanol
    13471
    A1H9X    		 1 C11 H11 N3 O2 InChI=1S/C11H11N3O2/c15-1
    0-9(7-13-11(16)14-10)12-6
    -8-4-2-1-3-5-8/h1-5,7,12H
    ,6H2,(H2,13,14,15,16);
    PBRBBWKUUQNONR-UHFFFAOYSA-N    		 O=C1NC=C(NCc2ccccc2)C(=O)N1; c1ccc(cc1)C
    NC2=CNC(=O)NC2=O    		 5-[(phenylmethyl)amino]-1H-pyrimidine-2,4-dione;
    5-(Benzylamino)pyrimidine-2,4(1h,3h)-dione
    13472
    A1H9Y    		 1 C24 H35 N5 O6 InChI=1S/C24H35N5O6/c1-13
    (2)20(31)27-16-5-4-10-29(
    24(16)35)18(11-14-6-7-14)
    22(33)28-17(19(30)23(34)2
    5-3)12-15-8-9-26-21(15)32
    /h4-5,10,13-15,17-19,30H,
    6-9,11-12H2,1-3H3,(H,25,3
    4)(H,26,32)(H,27,31)(H,28
    ,33)/t15-,17+,18-,19+/m0/
    s1;
    XBTRGWYUGIHXFR-WZGPROSRSA-N    		 CC(C)C(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(=O)N
    C(CC3CCNC3=O)C(C(=O)NC)O; CNC(=O)[C@H](O
    )[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2C
    C2)N3C=CC=C(NC(=O)C(C)C)C3=O; CC(C)C(=O)
    NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@H]
    (C[C@@H]3CCNC3=O)[C@H](C(=O)NC)O; CNC(=O
    )[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC
    2CC2)N3C=CC=C(NC(=O)C(C)C)C3=O    		 (2R,3R)-3-[[(2S)-3-cyclopropyl-2-[3-(2-methylpropanoylamino)-2-oxidanylidene-pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide
    13473
    A1H9Z    		 2 C25 H36 F N5 O7 InChI=1S/C25H36FN5O7/c1-2
    5(2,3)38-24(37)30-17-11-1
    5(26)12-31(23(17)36)18(9-
    13-5-6-13)21(34)29-16(19(
    32)22(35)27-4)10-14-7-8-2
    8-20(14)33/h11-14,16,18-1
    9,32H,5-10H2,1-4H3,(H,27,
    35)(H,28,33)(H,29,34)(H,3
    0,37)/t14-,16-,18-,19+/m0
    /s1;
    ZGDGTWIETIEHBK-OYSPMZIOSA-N    		 CC(C)(C)OC(=O)NC1=CC(=CN(C1=O)[C@@H](CC2
    CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C
    (=O)NC)O)F; CC(C)(C)OC(=O)NC1=CC(=CN(C1=
    O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)NC)
    O)F; CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC
    (=O)[CH](CC2CC2)N3C=C(F)C=C(NC(=O)OC(C)(
    C)C)C3=O; CNC(=O)[C@H](O)[C@H](C[C@@H]1C
    CNC1=O)NC(=O)[C@H](CC2CC2)N3C=C(F)C=C(NC
    (=O)OC(C)(C)C)C3=O    		 tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate
    13474
    A1HZ2    		 2 C16 H18 N2 O6 InChI=1S/C16H18N2O6/c1-21
    -11-5-4-9(13(22-2)14(11)2
    3-3)10-8-16(24-18-10)7-6-
    12(19)17-15(16)20/h4-5H,6
    -8H2,1-3H3,(H,17,19,20)/t
    16-/m0/s1;
    RKTBPSUWUCWUFM-INIZCTEOSA-N    		 COc1ccc(C2=NO[C@@]3(CCC(=O)NC3=O)C2)c(OC
    )c1OC; COc1ccc(C2=NO[C]3(CCC(=O)NC3=O)C2
    )c(OC)c1OC; COc1ccc(c(c1OC)OC)C2=NO[C@]3
    (C2)CCC(=O)NC3=O; COc1ccc(c(c1OC)OC)C2=N
    OC3(C2)CCC(=O)NC3=O    		 (5~{S})-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
    13475
    A1HZ3    		 3 C13 H11 N3 O5 InChI=1S/C13H11N3O5/c17-1
    1-5-6-13(12(18)14-11)7-9(
    15-21-13)8-3-1-2-4-10(8)1
    6(19)20/h1-4H,5-7H2,(H,14
    ,17,18)/t13-/m0/s1;
    RDQBZCUTPQCLBV-ZDUSSCGKSA-N    		 O=C1CC[C@]2(CC(=NO2)c3ccccc3[N](=O)=O)C(
    =O)N1; c1ccc(c(c1)C2=NO[C@]3(C2)CCC(=O)N
    C3=O)N(=O)=O; O=C1CC[C]2(CC(=NO2)c3ccccc
    3[N](=O)=O)C(=O)N1; c1ccc(c(c1)C2=NOC3(C
    2)CCC(=O)NC3=O)N(=O)=O    		 (5~{S})-3-(2-nitrophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
    13476
    A1HZ4    		 6 C26 H29 F3 N2 O4 InChI=1S/C26H29F3N2O4/c1-
    34-21-11-7-6-10-19(21)20-
    17-30-22(32)16-24(20)12-1
    4-31(15-13-24)23(33)25(35
    -2,26(27,28)29)18-8-4-3-5
    -9-18/h3-11,20H,12-17H2,1
    -2H3,(H,30,32)/t20-,25+/m
    0/s1;
    RLJMERPAJNBSDE-NBGIEHNGSA-N    		 COc1ccccc1[C@@H]2CNC(=O)CC23CCN(CC3)C(=O
    )[C@](OC)(c4ccccc4)C(F)(F)F; COc1ccccc1C
    2CNC(=O)CC23CCN(CC3)C(=O)C(c4ccccc4)(C(F
    )(F)F)OC; COc1ccccc1[CH]2CNC(=O)CC23CCN(
    CC3)C(=O)[C](OC)(c4ccccc4)C(F)(F)F; COc1
    ccccc1[C@@H]2CNC(=O)CC23CCN(CC3)C(=O)[C@
    ](c4ccccc4)(C(F)(F)F)OC    		 (5~{R})-5-(2-methoxyphenyl)-9-[(2~{R})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one
    13477
    A1HZ5    		 0 C15 H11 Cl I N O4 InChI=1S/C15H11ClINO4/c16
    -9-4-5-12(15(20)21)13(6-9
    )18-14(19)8-22-11-3-1-2-1
    0(17)7-11/h1-7H,8H2,(H,18
    ,19)(H,20,21);
    BLZUECRUYVEGBF-UHFFFAOYSA-N    		 OC(=O)c1ccc(Cl)cc1NC(=O)COc2cccc(I)c2; c
    1cc(cc(c1)I)OCC(=O)Nc2cc(ccc2C(=O)O)Cl    		 4-chloranyl-2-[2-(3-iodanylphenoxy)ethanoylamino]benzoic acid
    13478
    A1HZ6    		 2 C14 H14 N2 O4 InChI=1S/C14H14N2O4/c1-19
    -11-5-3-2-4-9(11)10-8-14(
    20-16-10)7-6-12(17)15-13(
    14)18/h2-5H,6-8H2,1H3,(H,
    15,17,18)/t14-/m0/s1;
    VINFHGWFKCWIPO-AWEZNQCLSA-N    		 COc1ccccc1C2=NO[C@]3(C2)CCC(=O)NC3=O; CO
    c1ccccc1C2=NO[C@@]3(CCC(=O)NC3=O)C2; COc
    1ccccc1C2=NOC3(C2)CCC(=O)NC3=O; COc1cccc
    c1C2=NO[C]3(CCC(=O)NC3=O)C2    		 (5~{S})-3-(2-methoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
    13479
    A1HZ7    		 3 C13 H11 Cl N2 O3 InChI=1S/C13H11ClN2O3/c14
    -9-4-2-1-3-8(9)10-7-13(19
    -16-10)6-5-11(17)15-12(13
    )18/h1-4H,5-7H2,(H,15,17,
    18)/t13-/m0/s1;
    BUCCPXBJMQOJMQ-ZDUSSCGKSA-N    		 c1ccc(c(c1)C2=NO[C@]3(C2)CCC(=O)NC3=O)Cl
    ; Clc1ccccc1C2=NO[C]3(CCC(=O)NC3=O)C2; c
    1ccc(c(c1)C2=NOC3(C2)CCC(=O)NC3=O)Cl; Cl
    c1ccccc1C2=NO[C@@]3(CCC(=O)NC3=O)C2    		 (5~{S})-3-(2-chlorophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione
    13480
    A1HZ9    		 1 C7 H18 B N2 O5 InChI=1S/C7H18BN2O5/c9-4-
    5(6(10)7(11)12)2-1-3-8(13
    ,14)15/h5-6,13-15H,1-4,9-
    10H2,(H,11,12)/t5-,6+/m1/
    s1;
    YMMHYLNSFFXXCS-RITPCOANSA-N    		 NC[CH](CCC[B](O)(O)O)[CH](N)C(O)=O; B(CC
    C[C@H](CN)[C@@H](C(=O)O)N)(O)(O)O; B(CCC
    C(CN)C(C(=O)O)N)(O)(O)O; NC[C@@H](CCC[B]
    (O)(O)O)[C@H](N)C(O)=O    		 [(4~{R},5~{S})-4-(aminomethyl)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boron
    13481
    A1I    		 1 C12 H15 N3 O3 InChI=1S/C12H15N3O3/c16-1
    1(8-3-1-2-4-8)15-10(12(17
    )18)5-9-6-13-7-14-9/h1-2,
    6-8,10H,3-5H2,(H,13,14)(H
    ,15,16)(H,17,18)/t10-/m0/
    s1;
    SKAVNIUEIPWYLP-JTQLQIEISA-N    		 c1c(nc[nH]1)CC(C(=O)O)NC(=O)C2CC=CC2; c1
    c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)C2CC=CC2;
    OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C2CC=CC2;
    O=C(O)C(NC(=O)C1CC=CC1)Cc1c[NH]cn1; OC(
    =O)[CH](Cc1c[nH]cn1)NC(=O)C2CC=CC2    		 N-(cyclopent-3-ene-1-carbonyl)-L-histidine
    13482
    A1I1T    		 0 C15 H14 F N O2 InChI=1S/C15H14FNO2/c1-10
    (18)17-12-8-6-11(7-9-12)1
    5(19)13-4-2-3-5-14(13)16/
    h2-9,15,19H,1H3,(H,17,18)
    /t15-/m1/s1;
    FGVHLIFJYKZKOI-OAHLLOKOSA-N    		 CC(=O)Nc1ccc(cc1)[C@H](c2ccccc2F)O; CC(=
    O)Nc1ccc(cc1)C(c2ccccc2F)O; CC(=O)Nc1ccc
    (cc1)[C@@H](O)c2ccccc2F; CC(=O)Nc1ccc(cc
    1)[CH](O)c2ccccc2F    		 N-(4-((2-fluorophenyl)(hydroxy)methyl)phenyl)acetamide;
    ~{N}-[4-[(~{R})-(2-fluorophenyl)-oxidanyl-methyl]phenyl]ethanamide
    13483
    A1IA0    		 1 C21 H22 N2 O3 InChI=1S/C21H22N2O3/c24-2
    0-14-26-19-7-6-17(13-18(1
    9)22-20)21(25)23-10-8-16(
    9-11-23)12-15-4-2-1-3-5-1
    5/h1-7,13,16H,8-12,14H2,(
    H,22,24);
    HMRLNXQKADQRFT-UHFFFAOYSA-N    		 O=C1COc2ccc(cc2N1)C(=O)N3CCC(CC3)Cc4cccc
    c4; c1ccc(cc1)CC2CCN(CC2)C(=O)c3ccc4c(c3
    )NC(=O)CO4    		 6-[4-(phenylmethyl)piperidin-1-yl]carbonyl-4~{H}-1,4-benzoxazin-3-one
    13484
    A1IA1    		 1 C22 H20 Cl N3 O3 InChI=1S/C22H20ClN3O3/c23
    -15-2-3-18-16(10-15)17(11
    -24-18)13-5-7-26(8-6-13)2
    2(28)14-1-4-20-19(9-14)25
    -21(27)12-29-20/h1-4,9-11
    ,13,24H,5-8,12H2,(H,25,27
    );
    NRFBMOTXWSHNOV-UHFFFAOYSA-N    		 Clc1ccc2[nH]cc(C3CCN(CC3)C(=O)c4ccc5OCC(
    =O)Nc5c4)c2c1; c1cc2c(cc1C(=O)N3CCC(CC3)
    c4c[nH]c5c4cc(cc5)Cl)NC(=O)CO2    		 6-[4-(5-chloranyl-1~{H}-indol-3-yl)piperidin-1-yl]carbonyl-4~{H}-1,4-benzoxazin-3-one
    13485
    A1IA2    		 1 C21 H26 F3 N3 O3 InChI=1S/C21H26F3N3O3/c22
    -21(23,24)16-3-1-14(2-4-1
    6)11-15-5-8-26(9-6-15)20(
    29)27-10-7-18-17(12-27)25
    -19(28)13-30-18/h1-4,15,1
    7-18H,5-13H2,(H,25,28)/t1
    7-,18-/m1/s1;
    YUPLWIRVNVZRHU-QZTJIDSGSA-N    		 c1cc(ccc1CC2CCN(CC2)C(=O)N3CCC4C(C3)NC(=
    O)CO4)C(F)(F)F; c1cc(ccc1CC2CCN(CC2)C(=O
    )N3CC[C@@H]4[C@@H](C3)NC(=O)CO4)C(F)(F)F
    ; FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N3CC[CH]
    4OCC(=O)N[CH]4C3)cc1; FC(F)(F)c1ccc(CC2C
    CN(CC2)C(=O)N3CC[C@H]4OCC(=O)N[C@@H]4C3)
    cc1    		 (4~{a}~{R},8~{a}~{R})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one
    13486
    A1IA3    		 1 C21 H26 F3 N3 O3 InChI=1S/C21H26F3N3O3/c22
    -21(23,24)16-3-1-14(2-4-1
    6)11-15-5-8-26(9-6-15)20(
    29)27-10-7-18-17(12-27)25
    -19(28)13-30-18/h1-4,15,1
    7-18H,5-13H2,(H,25,28)/t1
    7-,18+/m1/s1;
    YUPLWIRVNVZRHU-MSOLQXFVSA-N    		 c1cc(ccc1CC2CCN(CC2)C(=O)N3CCC4C(C3)NC(=
    O)CO4)C(F)(F)F; c1cc(ccc1CC2CCN(CC2)C(=O
    )N3CC[C@H]4[C@@H](C3)NC(=O)CO4)C(F)(F)F;
    FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N3CC[C@@H
    ]4OCC(=O)N[C@@H]4C3)cc1; FC(F)(F)c1ccc(C
    C2CCN(CC2)C(=O)N3CC[CH]4OCC(=O)N[CH]4C3)
    cc1    		 (4~{a}~{R},8~{a}~{S})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one
    13487
    A1IA4    		 2 C16 H17 N3 O4 InChI=1S/C16H17N3O4/c20-1
    4-10-19(9-13(15(14)21)16(
    22)23)12-3-1-11(2-4-12)18
    -7-5-17-6-8-18/h1-4,9-10,
    17,20H,5-8H2,(H,22,23);
    QDMRKYATDZSKFZ-UHFFFAOYSA-N    		 OC(=O)C1=CN(C=C(O)C1=O)c2ccc(cc2)N3CCNCC
    3; c1cc(ccc1N2CCNCC2)N3C=C(C(=O)C(=C3)O)
    C(=O)O    		 5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid
    13488
    A1IA5    		 6 C11 H7 Cl N2 O4 InChI=1S/C11H7ClN2O4/c12-
    6-3-1-5(2-4-6)9-13-7(11(1
    7)18)8(15)10(16)14-9/h1-4
    ,15H,(H,17,18)(H,13,14,16
    );
    XNDKQQKHTBDWNQ-UHFFFAOYSA-N    		 c1cc(ccc1C2=NC(=C(C(=O)N2)O)C(=O)O)Cl; O
    C(=O)C1=C(O)C(=O)NC(=N1)c2ccc(Cl)cc2    		 2-(4-chlorophenyl)-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid
    13489
    A1IA6    		 6 C15 H10 N2 O4 InChI=1S/C15H10N2O4/c18-1
    2-11(15(20)21)16-13(17-14
    (12)19)10-6-5-8-3-1-2-4-9
    (8)7-10/h1-7,18H,(H,20,21
    )(H,16,17,19);
    HQQIELXMZFSTOA-UHFFFAOYSA-N    		 OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc3ccccc3c2;
    c1ccc2cc(ccc2c1)C3=NC(=C(C(=O)N3)O)C(=O
    )O    		 2-naphthalen-2-yl-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid
    13490
    A1IA7    		 2 C17 H12 N2 O4 InChI=1S/C17H12N2O4/c20-1
    4-13(17(22)23)18-15(19-16
    (14)21)12-8-6-11(7-9-12)1
    0-4-2-1-3-5-10/h1-9,20H,(
    H,22,23)(H,18,19,21);
    WBTZMLOTPWUTHO-UHFFFAOYSA-N    		 OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc(cc2)c3ccc
    cc3; c1ccc(cc1)c2ccc(cc2)C3=NC(=C(C(=O)N
    3)O)C(=O)O    		 5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid
    13491
    A1IA8    		 2 C19 H13 N3 O4 InChI=1S/C19H13N3O4/c20-1
    0-9-11-5-7-12(8-6-11)13-3
    -1-2-4-14(13)17-21-15(19(
    25)26)16(23)18(24)22-17/h
    1-8,23H,9H2,(H,25,26)(H,2
    1,22,24);
    DQXZBDKWVUQVCP-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccc(cc2)CC#N)C3=NC(=C(C(=O)
    N3)O)C(=O)O; OC(=O)C1=C(O)C(=O)NC(=N1)c2
    ccccc2c3ccc(CC#N)cc3    		 2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid
    13492
    A1IAU    		 1 C13 H11 N O4 InChI=1S/C13H11NO4/c14-12
    -10(13(17)18)5-8(6-11(12)
    16)7-2-1-3-9(15)4-7/h1-6,
    15-16H,14H2,(H,17,18);
    FLFZIGXNPJELGO-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2cc(c(c(c2)O)N)C(=O)O; Nc1
    c(O)cc(cc1C(O)=O)c2cccc(O)c2    		 2-azanyl-5-(3-hydroxyphenyl)-3-oxidanyl-benzoic acid;
    2-amino-3-hydroxy-5-(3-hydroxyphenyl)benzoic acid
    13493
    A1IAV    		 1 C13 H10 F N O2 InChI=1S/C13H10FNO2/c14-1
    0-4-1-8(2-5-10)9-3-6-12(1
    5)11(7-9)13(16)17/h1-7H,1
    5H2,(H,16,17);
    LABCZPMWKVNMCE-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(c(c2)C(=O)O)N)F; Nc1ccc(c
    c1C(O)=O)c2ccc(F)cc2    		 2-azanyl-5-(4-fluorophenyl)benzoic acid;
    2-amino-5-(4-fluorophenyl)benzoic acid
    13494
    A1IAW    		 1 C9 H11 N O3 InChI=1S/C9H11NO3/c1-2-13
    -7-5-3-4-6(8(7)10)9(11)12
    /h3-5H,2,10H2,1H3,(H,11,1
    2);
    XAMRRIIZJBMPND-UHFFFAOYSA-N    		 CCOc1cccc(C(O)=O)c1N; CCOc1cccc(c1N)C(=O
    )O    		 2-azanyl-3-ethoxy-benzoic acid;
    2-amino-3-ethoxybenzoic acid
    13495
    A1IAX    		 1 C7 H6 N2 O4 InChI=1S/C7H6N2O4/c8-6-4(
    7(10)11)2-1-3-5(6)9(12)13
    /h1-3H,8H2,(H,10,11);
    JJPIVRWTAGQTPQ-UHFFFAOYSA-N    		 c1cc(c(c(c1)[N+](=O)[O-])N)C(=O)O; Nc1c(
    cccc1[N+]([O-])=O)C(O)=O    		 2-azanyl-3-nitro-benzoic acid;
    2-amino-3-nitrobenzoic acid
    13496
    A1IAY    		 1 C13 H11 N O3 InChI=1S/C13H11NO3/c14-12
    -5-4-9(7-11(12)13(16)17)8
    -2-1-3-10(15)6-8/h1-7,15H
    ,14H2,(H,16,17);
    ZVZKDICKHCXFFL-UHFFFAOYSA-N    		 Nc1ccc(cc1C(O)=O)c2cccc(O)c2; c1cc(cc(c1
    )O)c2ccc(c(c2)C(=O)O)N    		 2-azanyl-5-(3-hydroxyphenyl)benzoic acid;
    2-amino-5-(3-hydroxyphenyl)benzoic acid
    13497
    A1IAZ    		 1 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c1-12
    -6-5-7-14(21-12)18-17(22-
    19(23-18)20(2,3)4)13-8-9-
    15-16(10-13)25-11-24-15/h
    5-10H,11H2,1-4H3,(H,22,23
    );
    WGZOTBUYUFBEPZ-UHFFFAOYSA-N    		 Cc1cccc(n1)c2c([nH]c(n2)C(C)(C)C)c3ccc4c
    (c3)OCO4; Cc1cccc(n1)c2nc([nH]c2c3ccc4OC
    Oc4c3)C(C)(C)C    		 2-[5-(1,3-benzodioxol-5-yl)-2-~{tert}-butyl-1~{H}-imidazol-4-yl]-6-methyl-pyridine
    13498
    A1IB1    		 2 C12 H17 N InChI=1S/C12H17N/c1-2-4-1
    1(5-3-1)10-12-6-8-13-9-7-
    12/h1-5,12-13H,6-10H2;
    ABGXADJDTPFFSZ-UHFFFAOYSA-N    		 c1ccc(cc1)CC2CCNCC2; C1CC(CCN1)Cc2ccccc2 4-(phenylmethyl)piperidine
    13499
    A1IB2    		 1 C19 H24 F N3 InChI=1S/C19H24FN3/c1-22-
    9-11-23(12-10-22)15-16-5-
    7-19(8-6-16)21-14-17-3-2-
    4-18(20)13-17/h2-8,13,21H
    ,9-12,14-15H2,1H3;
    JPTKUCQNUDNVOG-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(NCc3cccc(F)c3)cc2; CN1
    CCN(CC1)Cc2ccc(cc2)NCc3cccc(c3)F    		 ~{N}-[(3-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
    13500
    A1IB5    		 1 C16 H20 Cl N3 O2 InChI=1S/C16H20ClN3O2/c1-
    11-7-13(9-19(2)16(11)21)1
    5-18-14(17)10-20(15)8-12-
    3-5-22-6-4-12/h7,9-10,12H
    ,3-6,8H2,1-2H3;
    UEHOXEWBUJAXSW-UHFFFAOYSA-N    		 CC1=CC(=CN(C1=O)C)c2nc(cn2CC3CCOCC3)Cl;
    CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2CC3CCOCC3    		 5-[4-chloranyl-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-pyridin-2-one
    13501
    A1IB6    		 1 C28 H27 N7 O6 S InChI=1S/C28H27N7O6S/c1-3
    -34(42(38,39)20-8-9-21(40
    -2)19(11-20)12-29)15-22-2
    4(36)25(37)28(41-22)35-14
    -18(7-6-17-5-4-10-31-13-1
    7)23-26(30)32-16-33-27(23
    )35/h4-5,8-11,13-14,16,22
    ,24-25,28,36-37H,3,15H2,1
    -2H3,(H2,30,32,33);
    CNRYAFNRBRLDCL-UHFFFAOYSA-N    		 CCN(C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cc(c
    3c2ncnc3N)C#Cc4cccnc4)O)O)S(=O)(=O)c5ccc
    (c(c5)C#N)OC; CCN(C[CH]1O[CH]([CH](O)[CH
    ]1O)n2cc(C#Cc3cccnc3)c4c(N)ncnc24)[S](=O
    )(=O)c5ccc(OC)c(c5)C#N; CCN(C[C@H]1O[C@H
    ]([C@H](O)[C@@H]1O)n2cc(C#Cc3cccnc3)c4c(
    N)ncnc24)[S](=O)(=O)c5ccc(OC)c(c5)C#N; C
    CN(CC1C(C(C(O1)n2cc(c3c2ncnc3N)C#Cc4cccn
    c4)O)O)S(=O)(=O)c5ccc(c(c5)C#N)OC    		 ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-5-(2-pyridin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-3-cyano-~{N}-ethyl-4-methoxy-benzenesulfonamide
    13502
    A1IB8    		 1 C27 H25 F3 N8 O InChI=1S/C27H25F3N8O/c1-1
    5(2)37-13-20(27(28,29)30)
    35-24(37)18-6-4-16(5-7-18
    )12-38-25-19(11-34-38)10-
    31-23(36-25)21-22(17-8-9-
    17)32-14-33-26(21)39-3/h4
    -7,10-11,13-15,17H,8-9,12
    H2,1-3H3;
    KCBWAFJCKVKYHO-UHFFFAOYSA-N    		 COc1ncnc(C2CC2)c1c3ncc4cnn(Cc5ccc(cc5)c6
    nc(cn6C(C)C)C(F)(F)F)c4n3; CC(C)n1cc(nc1
    c2ccc(cc2)Cn3c4c(cnc(n4)c5c(ncnc5OC)C6CC
    6)cn3)C(F)(F)F    		 6-(4-cyclopropyl-6-methoxy-pyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
    13503
    A1IBA    		 2 C17 H15 N3 O InChI=1S/C17H15N3O/c1-2-1
    6(21)20-13-9-7-12(8-10-13
    )17-14-5-3-4-6-15(14)18-1
    1-19-17/h3-11H,2H2,1H3,(H
    ,20,21);
    MUOSBHKCWDCAKK-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)c2c3ccccc3ncn2; CCC(=O
    )Nc1ccc(cc1)c2ncnc3ccccc23    		 N-(4-quinazolin-4-ylphenyl)propanamide
    13504
    A1IBC    		 1 C10 H13 N O2 S InChI=1S/C10H13NO2S/c12-1
    4(13,11-8-9-6-7-9)10-4-2-
    1-3-5-10/h1-5,9,11H,6-8H2;
    ZEEQKMBWAJJCNO-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)NCC2CC2; O=[S](=O)(NC
    C1CC1)c2ccccc2    		 ~{N}-(cyclopropylmethyl)benzenesulfonamide
    13505
    A1IBD    		 1 C10 H16 N2 O2 S InChI=1S/C10H16N2O2S/c1-8
    -3-5-10(6-4-8)15(13,14)12
    -7-9(2)11/h3-6,9,12H,7,11
    H2,1-2H3/t9-/m0/s1;
    IDMMCFWFSJXQMU-VIFPVBQESA-N    		 C[CH](N)CN[S](=O)(=O)c1ccc(C)cc1; C[C@H]
    (N)CN[S](=O)(=O)c1ccc(C)cc1; Cc1ccc(cc1)
    S(=O)(=O)NC[C@H](C)N; Cc1ccc(cc1)S(=O)(=
    O)NCC(C)N    		 ~{N}-[(2~{S})-2-azanylpropyl]-4-methyl-benzenesulfonamide
    13506
    A1IBE    		 2 C9 H13 F N2 O3 S InChI=1S/C9H13FN2O3S/c10-
    8-3-1-2-4-9(8)16(14,15)12
    -6-7(13)5-11/h1-4,7,12-13
    H,5-6,11H2/t7-/m0/s1;
    XRJZVFBXOJFVLU-ZETCQYMHSA-N    		 c1ccc(c(c1)F)S(=O)(=O)NCC(CN)O; c1ccc(c(
    c1)F)S(=O)(=O)NC[C@H](CN)O; NC[C@H](O)CN
    [S](=O)(=O)c1ccccc1F; NC[CH](O)CN[S](=O)
    (=O)c1ccccc1F    		 ~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide
    13507
    A1IBG    		 1 C9 H13 F N2 O3 S InChI=1S/C9H13FN2O3S/c10-
    8-3-1-2-4-9(8)16(14,15)12
    -6-7(13)5-11/h1-4,7,12-13
    H,5-6,11H2/t7-/m1/s1;
    XRJZVFBXOJFVLU-SSDOTTSWSA-N    		 c1ccc(c(c1)F)S(=O)(=O)NC[C@@H](CN)O; c1c
    cc(c(c1)F)S(=O)(=O)NCC(CN)O; NC[CH](O)CN
    [S](=O)(=O)c1ccccc1F; NC[C@@H](O)CN[S](=
    O)(=O)c1ccccc1F    		 ~{N}-[(2~{R})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide
    13508
    A1IBI    		 1 C11 H17 N O InChI=1S/C11H17NO/c1-8-5-
    4-6-9(2)11(8)13-7-10(3)12
    /h4-6,10H,7,12H2,1-3H3/t1
    0-/m0/s1;
    VLPIATFUUWWMKC-JTQLQIEISA-N    		 Cc1cccc(c1OC[C@H](C)N)C; C[CH](N)COc1c(C
    )cccc1C; Cc1cccc(c1OCC(C)N)C; C[C@H](N)C
    Oc1c(C)cccc1C    		 (2~{S})-1-(2,6-dimethylphenoxy)propan-2-amine
    13509
    A1IBM    		 1 C34 H56 O4 InChI=1S/C34H56O4/c1-22-2
    4(19-26(35)21-31(22)36)12
    -11-23-9-7-17-34(6)29(23)
    13-14-30(34)27(10-8-16-32
    (2,3)37)28-20-25(28)15-18
    -33(4,5)38/h11-12,25-31,3
    5-38H,1,7-10,13-21H2,2-6H
    3/b23-11+,24-12-/t25-,26+
    ,27+,28-,29+,30-,31+,34+/
    m1/s1;
    IKZQBCYVSWLJFE-OGUMBUAASA-N    		 C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=
    C)O)O)/[C@@H]1CC[C@@H]2[C@@H](CCCC(C)(C)
    O)[C@@H]4C[C@H]4CCC(C)(C)O; CC(C)(O)CCC[
    CH]([CH]1C[CH]1CCC(C)(C)O)[CH]2CC[CH]3C(
    CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C; CC
    12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C(CCCC
    (C)(C)O)C4CC4CCC(C)(C)O; CC(C)(O)CCC[C@@
    H]([C@@H]1C[C@H]1CCC(C)(C)O)[C@H]2CC[C@H
    ]3\C(CCC[C@]23C)=C\C=C4\C[C@@H](O)C[C@H]
    (O)C4=C    		 (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    13510
    A1IBN    		 1 C18 H22 N2 O2 InChI=1S/C18H22N2O2/c1-5-
    13-9-16(10-14(6-2)18(13)2
    2-4)20-19-15-8-7-12(3)17(
    21)11-15/h7-11,21H,5-6H2,
    1-4H3/b20-19-;
    BEBLURJWHJAXSU-VXPUYCOJSA-N    		 CCc1cc(cc(CC)c1OC)N=Nc2ccc(C)c(O)c2; CCc
    1cc(cc(c1OC)CC)/N=N\c2ccc(c(c2)O)C; CCc1
    cc(cc(c1OC)CC)N=Nc2ccc(c(c2)O)C    		 5-[(~{Z})-(3,5-diethyl-4-methoxy-phenyl)diazenyl]-2-methyl-phenol
    13511
    A1IBO    		 1 C18 H20 F2 N2 O2 S InChI=1S/C18H20F2N2O2S/c1
    -12(2)13-5-4-6-14(7-13)18
    (21)11-22(3)25(23,24)17-9
    -15(19)8-16(20)10-17/h4-1
    0,18H,1,11,21H2,2-3H3/t18
    -/m0/s1;
    UBWQUDPTHTZTJA-SFHVURJKSA-N    		 CC(=C)c1cccc(c1)[C@H](CN(C)S(=O)(=O)c2cc
    (cc(c2)F)F)N; CN(C[CH](N)c1cccc(c1)C(C)=
    C)[S](=O)(=O)c2cc(F)cc(F)c2; CN(C[C@H](N
    )c1cccc(c1)C(C)=C)[S](=O)(=O)c2cc(F)cc(F
    )c2; CC(=C)c1cccc(c1)C(CN(C)S(=O)(=O)c2c
    c(cc(c2)F)F)N    		 ~{N}-[(2~{R})-2-azanyl-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide
    13512
    A1IBP    		 1 C15 H16 F2 N2 O2 S InChI=1S/C15H16F2N2O2S/c1
    -19(10-15(18)11-5-3-2-4-6
    -11)22(20,21)14-8-12(16)7
    -13(17)9-14/h2-9,15H,10,1
    8H2,1H3/t15-/m0/s1;
    FNCHZOWWNSAAOH-HNNXBMFYSA-N    		 CN(CC(c1ccccc1)N)S(=O)(=O)c2cc(cc(c2)F)F
    ; CN(C[CH](N)c1ccccc1)[S](=O)(=O)c2cc(F)
    cc(F)c2; CN(C[C@H](N)c1ccccc1)[S](=O)(=O
    )c2cc(F)cc(F)c2; CN(C[C@@H](c1ccccc1)N)S
    (=O)(=O)c2cc(cc(c2)F)F    		 ~{N}-[(2~{R})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide
    13513
    A1IBQ    		 1 C14 H14 F2 N2 O2 S InChI=1S/C14H14F2N2O2S/c1
    5-11-6-12(16)8-13(7-11)21
    (19,20)18-9-14(17)10-4-2-
    1-3-5-10/h1-8,14,18H,9,17
    H2/t14-/m1/s1;
    FPOUFZSSRLIPGZ-CQSZACIVSA-N    		 c1ccc(cc1)C(CNS(=O)(=O)c2cc(cc(c2)F)F)N;
    N[CH](CN[S](=O)(=O)c1cc(F)cc(F)c1)c2ccc
    cc2; N[C@H](CN[S](=O)(=O)c1cc(F)cc(F)c1)
    c2ccccc2; c1ccc(cc1)[C@@H](CNS(=O)(=O)c2
    cc(cc(c2)F)F)N    		 ~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)benzenesulfonamide
    13514
    A1IBR    		 1 C15 H16 F2 N2 O2 S InChI=1S/C15H16F2N2O2S/c1
    -19(10-15(18)11-5-3-2-4-6
    -11)22(20,21)14-8-12(16)7
    -13(17)9-14/h2-9,15H,10,1
    8H2,1H3/t15-/m1/s1;
    FNCHZOWWNSAAOH-OAHLLOKOSA-N    		 CN(C[C@@H](N)c1ccccc1)[S](=O)(=O)c2cc(F)
    cc(F)c2; CN(CC(c1ccccc1)N)S(=O)(=O)c2cc(
    cc(c2)F)F; CN(C[CH](N)c1ccccc1)[S](=O)(=
    O)c2cc(F)cc(F)c2; CN(C[C@H](c1ccccc1)N)S
    (=O)(=O)c2cc(cc(c2)F)F    		 ~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide
    13515
    A1IBS    		 1 C19 H24 F N3 InChI=1S/C19H24FN3/c1-22-
    10-12-23(13-11-22)15-16-6
    -8-18(9-7-16)21-14-17-4-2
    -3-5-19(17)20/h2-9,21H,10
    -15H2,1H3;
    GFWGMYAJMIQTFM-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)NCc3ccccc3F; CN1CC
    N(CC1)Cc2ccc(NCc3ccccc3F)cc2    		 ~{N}-[(2-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
    13516
    A1IBV    		 1 C17 H16 Cl N3 O InChI=1S/C17H16ClN3O/c1-1
    2-8-14(10-20(2)17(12)22)1
    6-19-15(18)11-21(16)9-13-
    6-4-3-5-7-13/h3-8,10-11H,
    9H2,1-2H3;
    NCQBXRVQMFGJAV-UHFFFAOYSA-N    		 CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2Cc3ccccc3;
    CC1=CC(=CN(C1=O)C)c2nc(cn2Cc3ccccc3)Cl    		 5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
    13517
    A1IC0    		 0 C13 H19 N5 O4 InChI=1S/C13H19N5O4/c1-17
    (2)11-8-12(15-5-14-11)18(
    6-16-8)13-10(21-3)9(20)7(
    4-19)22-13/h5-7,9-10,13,1
    9-20H,4H2,1-3H3/t7-,9-,10
    -,13-/m1/s1;
    IPRQAJTUSRLECG-QYVSTXNMSA-N    		 CO[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(ncnc
    23)N(C)C; CO[C@@H]1[C@H](O)[C@@H](CO)O[C
    @H]1n2cnc3c(ncnc23)N(C)C; CN(C)c1c2c(ncn
    1)n(cn2)C3C(C(C(O3)CO)O)OC; CN(C)c1c2c(n
    cn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C
    O)O)OC    		 (2~{R},3~{R},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxy-oxolan-3-ol
    13518
    A1IC1    		 0 C11 H17 N2 O9 P InChI=1S/C11H17N2O9P/c1-1
    2-7(14)3-4-13(11(12)16)10
    -9(20-2)8(15)6(22-10)5-21
    -23(17,18)19/h3-4,6,8-10,
    15H,5H2,1-2H3,(H2,17,18,1
    9)/t6-,8-,9-,10-/m1/s1;
    DXHZPCMDHBXXMJ-PEBGCTIMSA-N    		 CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[
    C@H]1N2C=CC(=O)N(C)C2=O; CN1C(=O)C=CN(C1
    =O)C2C(C(C(O2)COP(=O)(O)O)O)OC; CN1C(=O)
    C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C
    OP(=O)(O)O)O)OC; CO[CH]1[CH](O)[CH](CO[P
    ](O)(O)=O)O[CH]1N2C=CC(=O)N(C)C2=O    		 [(2~{R},3~{R},4~{R},5~{R})-4-methoxy-5-[3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
    13519
    A1ICD    		 2 C24 H29 N5 Ni O6 S InChI=1S/C24H27N5O2S.Ni.2
    H2O.2O/c1-29(20(30)7-3-2-
    6-19-23-18(14-32-19)27-24
    (31)28-23)13-16-10-12-26-
    22-17(16)9-8-15-5-4-11-25
    -21(15)22;;;;;/h4-5,8-12,
    18-19,23H,2-3,6-7,13-14H2
    ,1H3,(H2,27,28,31);;2*1H2
    ;;/q;+4;;;2*-1/p-2/t18-,1
    9-,23-;;;;;/m0...../s1;
    FBTOJTGKJUIUQP-ZJHXQHFDSA-L    		 CN(Cc1cc[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2(O
    )(O)([O-])[O-])C(=O)CCCC[C@H]5[C@@H]6[C@
    H](CS5)NC(=O)N6; CN(Cc1cc[n+]2c3c1ccc4cc
    c[n+](c34)[Ni]2(O)(O)([O-])[O-])C(=O)CCC
    C[C@@H]5SC[C@@H]6NC(=O)N[C@H]56; CN(Cc1c
    c[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2(O)(O)([O
    -])[O-])C(=O)CCCCC5C6C(CS5)NC(=O)N6; CN(
    Cc1cc[n+]2c3c1ccc4ccc[n+](c34)[Ni]2(O)(O
    )([O-])[O-])C(=O)CCCC[CH]5SC[CH]6NC(=O)N
    [CH]56    		 N-methyl-N-[(4,4,6,6-tetrahydroxy-4,6-dioxido-1,3,3a,5,6a-tetrahydrothien[3,4-d]imidazol-4-ium-2-yl)methyl]-5-(2,4,4-trihydroxy-2-keto-3,3a,5,6-tetrahydro-1H-thien[3,4-d]imidazol-4-ium-6-yl
    13520
    A1ICG    		 2 C21 H21 Br N2 O4 InChI=1S/C21H21BrN2O4/c1-
    12-8-15(22)4-6-17(12)23-1
    9(26)11-24(3)10-14-9-20(2
    7)28-21-13(2)18(25)7-5-16
    (14)21/h4-9,25H,10-11H2,1
    -3H3,(H,23,26);
    VRVRPZJTYVPJNC-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)CN(C)CC2=CC(=O)Oc3c2ccc(
    c3C)O)Br; CN(CC(=O)Nc1ccc(Br)cc1C)CC2=CC
    (=O)Oc3c(C)c(O)ccc23    		 ~{N}-(4-bromanyl-2-methyl-phenyl)-2-[methyl-[(8-methyl-7-oxidanyl-2-oxidanylidene-chromen-4-yl)methyl]amino]ethanamide
    13521
    A1ICH    		 1 C19 H23 F2 N3 InChI=1S/C19H23F2N3/c1-23
    -8-10-24(11-9-23)14-15-2-
    6-18(7-3-15)22-13-16-4-5-
    17(20)12-19(16)21/h2-7,12
    ,22H,8-11,13-14H2,1H3;
    KZQGQNIDRAAHOA-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(NCc3ccc(F)cc3F)cc2; CN
    1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3F)F    		 ~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
    13522
    A1ICK    		 4 C24 H29 F2 N5 O2 S InChI=1S/C24H29F2N5O2S/c1
    -14(24(32)33)9-15-5-6-20(
    34-4)19(10-15)28-23-18(12
    -27)17(22(25)26)11-21(29-
    23)31-8-7-16(13-31)30(2)3
    /h5-6,10-11,14,16,22H,7-9
    ,13H2,1-4H3,(H,28,29)(H,3
    2,33)/t14-,16-/m0/s1;
    LPDOIXPRZOWBJV-HOCLYGCPSA-N    		 CC(Cc1ccc(c(c1)Nc2c(c(cc(n2)N3CCC(C3)N(C
    )C)C(F)F)C#N)SC)C(=O)O; CSc1ccc(C[C@H](C
    )C(O)=O)cc1Nc2nc(cc(C(F)F)c2C#N)N3CC[C@@
    H](C3)N(C)C; CSc1ccc(C[CH](C)C(O)=O)cc1N
    c2nc(cc(C(F)F)c2C#N)N3CC[CH](C3)N(C)C; C
    [C@@H](Cc1ccc(c(c1)Nc2c(c(cc(n2)N3CC[C@@
    H](C3)N(C)C)C(F)F)C#N)SC)C(=O)O    		 (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid
    13523
    A1ICO    		 2 C34 H37 N7 O3 S InChI=1S/C34H37N7O3S/c1-3
    8-15-9-27-31(38)37-23-41(
    33(27)43)22-34(44)11-17-4
    0(18-12-34)32(42)26-10-16
    -39(20-28(26)24-5-3-2-4-6
    -24)21-30-36-19-29(45-30)
    25-7-13-35-14-8-25/h2-9,1
    3-15,19,23,26,28,44H,10-1
    2,16-18,20-22H2,1H3/t26-,
    28+/m1/s1;
    RRXAAUXUWASHNO-IAPPQJPRSA-N    		 Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[CH]4CC
    N(C[CH]4c5ccccc5)Cc6sc(cn6)c7ccncc7)C=Nc
    12; Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[C@
    @H]4CCN(C[C@H]4c5ccccc5)Cc6sc(cn6)c7ccnc
    c7)C=Nc12; Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC
    3)C(=O)[C@@H]4CCN(C[C@H]4c5ccccc5)Cc6ncc
    (s6)c7ccncc7)O; Cn1ccc2c1N=CN(C2=O)CC3(C
    CN(CC3)C(=O)C4CCN(CC4c5ccccc5)Cc6ncc(s6)
    c7ccncc7)O    		 7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
    13524
    A1ICP    		 2 C23 H34 N6 O7 InChI=1S/C23H34N6O7/c1-23
    (2,3)36-22(35)28-15-10-25
    -11-29(21(15)34)16(8-12-4
    -5-12)20(33)27-14(17(30)1
    8(24)31)9-13-6-7-26-19(13
    )32/h10-14,16-17,30H,4-9H
    2,1-3H3,(H2,24,31)(H,26,3
    2)(H,27,33)(H,28,35)/t13-
    ,14+,16-,17+/m0/s1;
    QIVRQJJOLGOJTC-HDEZJCGLSA-N    		 CC(C)(C)OC(=O)NC1=CN=CN(C1=O)[C@@H](CC2C
    C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C(=O)N
    )O; CC(C)(C)OC(=O)NC1=CN=CN([C@@H](CC2CC
    2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)C
    (N)=O)C1=O; CC(C)(C)OC(=O)NC1=CN=CN(C1=O
    )C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O;
    CC(C)(C)OC(=O)NC1=CN=CN([CH](CC2CC2)C(=
    O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O    		 ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-6-oxidanylidene-pyrimidin-5-yl]carbamate
    13525
    A1ICR    		 1 O51 V20 InChI=1S/51O.20V/q32*-2;1
    9*-1;20*+4;
    UMGUOOQNHDXOEA-UHFFFAOYSA-N    		 [O-2]=[V+4]12[O-2][V+4]34(=[O-])[O-2][V+
    4]56(=[O-])[O-2][V+4]78(=[O-])[O-2]3[V+4
    ]93(=[O-])[O-2]7[V+4]7(=[O-])[O-2][V+4]%
    10%11(=[O-])[O-2]9[V+4]9(=[O-])([O-2]43)
    [O-2]1[V+4]1(=[O-])([O-2]9%10)[O-2][V+4]
    3(=[O-])([O-2]%11)[O-2]4[V+4](=[O-])([O-
    2]7[V+4]7(=[O-])[O-2]8[V+4]89(=[O-])[O-2
    ]7[V+4]4(=[O-])[O-2]3[V+4]3(=[O-])([O-2]
    8)[O-2]1[V+4]1(=[O-])[O-2]2[V+4](=[O-])(
    [O-2]5[V+4](=[O-])([O-2]31)[O-2]69)[O-2]
    [V+4](=[O-])(=[O-])([O-2])[O-2])[O-2][V+
    4](=[O-2])(=[O-2])([O-2])[O-2]; [O-].[O-
    ].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-
    ].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-
    ].[O-].[O--].[O--].[O--].[O--].[V+4][O--
    ][V+4]1[O--][V+4][O--][V+4]2[O--][V+4]3[
    O--][V+4][O--][V+4]4([O--][V+4]([O--][V+
    4])[O--][V+4](=[O--])=[O--])[O--][V+4]5[
    O--][V+4][O--][V+4][O--][V+4]([O--]3)[O-
    -][V+4]([O--][V+4])([O--]1)[O--][V+4]6[O
    --][V+4]([O--]5)[O--][V+4]([O--]2)([O--]
    [V+4](=[O--])[O--]6)[O--]4    		 Polyoxidovanadate complex;
    VUF-6884
    13526
    A1ICS    		 2 C27 H30 N4 O4 InChI=1S/C27H30N4O4/c1-29
    -23(32)12-11-21(24(29)19-
    7-3-2-4-8-19)26(34)30-15-
    13-27(35,14-16-30)17-31-1
    8-28-22-10-6-5-9-20(22)25
    (31)33/h2-10,18,21,24,35H
    ,11-17H2,1H3/t21-,24+/m0/
    s1;
    LFWWCQUMVDUXSY-XUZZJYLKSA-N    		 CN1C(C(CCC1=O)C(=O)N2CCC(CC2)(CN3C=Nc4cc
    ccc4C3=O)O)c5ccccc5; CN1[C@@H]([C@H](CCC
    1=O)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O
    )c5ccccc5; CN1[CH]([CH](CCC1=O)C(=O)N2CC
    C(O)(CC2)CN3C=Nc4ccccc4C3=O)c5ccccc5; CN
    1[C@@H]([C@H](CCC1=O)C(=O)N2CCC(CC2)(CN3
    C=Nc4ccccc4C3=O)O)c5ccccc5    		 3-[[1-[(2~{S},3~{S})-1-methyl-6-oxidanylidene-2-phenyl-piperidin-3-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]quinazolin-4-one
    13527
    A1ICT    		 2 C34 H37 N7 O3 S InChI=1S/C34H37N7O3S/c1-3
    8-13-9-28-31(38)37-23-41(
    33(28)43)21-34(44)11-15-4
    0(16-12-34)32(42)27-10-14
    -39(20-29(27)24-5-3-2-4-6
    -24)19-26-7-8-30(45-26)25
    -17-35-22-36-18-25/h2-9,1
    3,17-18,22-23,27,29,44H,1
    0-12,14-16,19-21H2,1H3/t2
    7-,29+/m1/s1;
    NZZFXHIASCZNOO-PXJZQJOASA-N    		 Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)C4CC
    N(CC4c5ccccc5)Cc6ccc(s6)c7cncnc7)O; Cn1c
    cc2C(=O)N(CC3(O)CCN(CC3)C(=O)[C@@H]4CCN(
    C[C@H]4c5ccccc5)Cc6sc(cc6)c7cncnc7)C=Nc1
    2; Cn1ccc2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)[
    C@@H]4CCN(C[C@H]4c5ccccc5)Cc6ccc(s6)c7cn
    cnc7)O; Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O
    )[CH]4CCN(C[CH]4c5ccccc5)Cc6sc(cc6)c7cnc
    nc7)C=Nc12    		 7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyrimidin-5-ylthiophen-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
    13528
    A1ICU    		 2 C27 H31 N3 O3 InChI=1S/C27H31N3O3/c31-2
    5(22-11-5-4-10-21(22)20-8
    -2-1-3-9-20)29-16-14-27(3
    3,15-17-29)18-30-19-28-24
    -13-7-6-12-23(24)26(30)32
    /h1-3,6-9,12-13,19,21-22,
    33H,4-5,10-11,14-18H2/t21
    -,22+/m0/s1;
    FPRPKRNRTCFBRF-FCHUYYIVSA-N    		 c1ccc(cc1)C2CCCCC2C(=O)N3CCC(CC3)(CN4C=N
    c5ccccc5C4=O)O; OC1(CCN(CC1)C(=O)[CH]2CC
    CC[CH]2c3ccccc3)CN4C=Nc5ccccc5C4=O; OC1(
    CCN(CC1)C(=O)[C@@H]2CCCC[C@H]2c3ccccc3)C
    N4C=Nc5ccccc5C4=O; c1ccc(cc1)[C@@H]2CCCC
    [C@H]2C(=O)N3CCC(CC3)(CN4C=Nc5ccccc5C4=O
    )O    		 3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
    13529
    A1ICV    		 4 C33 H36 N4 O3 InChI=1S/C33H36N4O3/c38-3
    1(27-15-18-35(21-25-9-3-1
    -4-10-25)22-29(27)26-11-5
    -2-6-12-26)36-19-16-33(40
    ,17-20-36)23-37-24-34-30-
    14-8-7-13-28(30)32(37)39/
    h1-14,24,27,29,40H,15-23H
    2/t27-,29+/m0/s1;
    IVQSXYDLXVYPHO-LMSSTIIKSA-N    		 OC1(CCN(CC1)C(=O)[CH]2CCN(C[CH]2c3ccccc3
    )Cc4ccccc4)CN5C=Nc6ccccc6C5=O; c1ccc(cc1
    )CN2CCC(C(C2)c3ccccc3)C(=O)N4CCC(CC4)(CN
    5C=Nc6ccccc6C5=O)O; c1ccc(cc1)CN2CC[C@@H
    ]([C@H](C2)c3ccccc3)C(=O)N4CCC(CC4)(CN5C
    =Nc6ccccc6C5=O)O; OC1(CCN(CC1)C(=O)[C@H]
    2CCN(C[C@@H]2c3ccccc3)Cc4ccccc4)CN5C=Nc6
    ccccc6C5=O    		 3-[[4-oxidanyl-1-[(3~{S},4~{S})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
    13530
    A1ICW    		 2 C34 H38 N4 O3 InChI=1S/C34H38N4O3/c39-3
    2(37-21-17-34(41,18-22-37
    )24-38-25-35-31-14-8-7-13
    -29(31)33(38)40)28-16-20-
    36(19-15-26-9-3-1-4-10-26
    )23-30(28)27-11-5-2-6-12-
    27/h1-14,25,28,30,41H,15-
    24H2/t28-,30+/m1/s1;
    RLVSZASCPMMLKY-DGPALRBDSA-N    		 c1ccc(cc1)CCN2CCC(C(C2)c3ccccc3)C(=O)N4C
    CC(CC4)(CN5C=Nc6ccccc6C5=O)O; c1ccc(cc1)
    CCN2CC[C@H]([C@@H](C2)c3ccccc3)C(=O)N4CC
    C(CC4)(CN5C=Nc6ccccc6C5=O)O; OC1(CCN(CC1
    )C(=O)[C@@H]2CCN(CCc3ccccc3)C[C@H]2c4ccc
    cc4)CN5C=Nc6ccccc6C5=O; OC1(CCN(CC1)C(=O
    )[CH]2CCN(CCc3ccccc3)C[CH]2c4ccccc4)CN5C
    =Nc6ccccc6C5=O    		 3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
    13531
    A1ICX    		 2 C36 H38 N6 O5 S InChI=1S/C36H38N6O5S/c1-3
    9-16-11-27-32(39)38-23-42
    (34(27)44)22-36(46)13-18-
    40(19-14-36)33(43)25-12-1
    7-41(21-28(25)24-6-4-3-5-
    7-24)35(45)31-9-8-30(48-3
    1)26-10-15-37-20-29(26)47
    -2/h3-11,15-16,20,23,25,2
    8,46H,12-14,17-19,21-22H2
    ,1-2H3/t25-,28+/m1/s1;
    YORMIOZUKCOGFP-NAKRPHOHSA-N    		 COc1cnccc1c2sc(cc2)C(=O)N3CC[CH]([CH](C3
    )c4ccccc4)C(=O)N5CCC(O)(CC5)CN6C=Nc7n(C)
    ccc7C6=O; COc1cnccc1c2sc(cc2)C(=O)N3CC[C
    @H]([C@@H](C3)c4ccccc4)C(=O)N5CCC(O)(CC5
    )CN6C=Nc7n(C)ccc7C6=O; Cn1ccc2c1N=CN(C2=
    O)CC3(CCN(CC3)C(=O)[C@@H]4CCN(C[C@H]4c5c
    cccc5)C(=O)c6ccc(s6)c7ccncc7OC)O; Cn1ccc
    2c1N=CN(C2=O)CC3(CCN(CC3)C(=O)C4CCN(CC4c
    5ccccc5)C(=O)c6ccc(s6)c7ccncc7OC)O    		 3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one
    13532
    A1ID2    		 1 C24 H23 N3 O4 S InChI=1S/C24H23N3O4S/c28-
    21-14-5-1-2-6-15(14)22(29
    )17-11-13(8-9-16(17)21)23
    (30)25-10-4-3-7-19-20-18(
    12-32-19)26-24(31)27-20/h
    1-2,5-6,8-9,11,18-20H,3-4
    ,7,10,12H2,(H,25,30)(H2,2
    6,27,31)/t18-,19-,20-/m0/
    s1;
    ISFDLFAYCAKKAR-UFYCRDLUSA-N    		 O=C1N[CH]2CS[CH](CCCCNC(=O)c3ccc4C(=O)c5
    ccccc5C(=O)c4c3)[CH]2N1; O=C1N[C@H]2CS[C
    @@H](CCCCNC(=O)c3ccc4C(=O)c5ccccc5C(=O)c
    4c3)[C@H]2N1; c1ccc2c(c1)C(=O)c3ccc(cc3C
    2=O)C(=O)NCCCCC4C5C(CS4)NC(=O)N5; c1ccc2
    c(c1)C(=O)c3ccc(cc3C2=O)C(=O)NCCCC[C@H]4
    [C@@H]5[C@H](CS4)NC(=O)N5    		 ~{N}-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]-9,10-bis(oxidanylidene)anthracene-2-carboxamide
    13533
    A1ID5    		 0 C13 H17 N5 O7 P InChI=1S/C13H16N5O7P/c1-2
    -3-17-5-16-11(14)8-12(17)
    18(6-15-8)13-10(20)9(19)7
    (25-13)4-24-26(21,22)23/h
    1,5-7,9-10,13-14,19-20H,3
    -4H2,(H2,21,22,23)/p+1/t7
    -,9-,10-,13-/m1/s1;
    STQVXBAAZLTCOR-QYVSTXNMSA-O    		 Nc1nc[n+](CC#C)c2n(cnc12)[CH]3O[CH](CO[P
    ](O)(O)=O)[CH](O)[CH]3O; C#CC[n+]1cnc(c2
    c1n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N; Nc
    1nc[n+](CC#C)c2n(cnc12)[C@@H]3O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@H]3O; C#CC[n+]1cn
    c(c2c1n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3
    )COP(=O)(O)O)O)O)N    		 N3-propargyl adenosine-5'-monophosphate;
    [(2R,3S,4R,5R)-5-(6-azanyl-3-prop-2-ynyl-purin-3-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    13534
    A1ID8    		 2 C24 H26 Br F2 N3 O2 InChI=1S/C24H26BrF2N3O2/c
    1-32-22-7-6-20-24(30-22)1
    7(8-9-28-20)21(31)12-14-2
    -4-16(5-3-14)29-13-15-10-
    18(26)23(25)19(27)11-15/h
    6-11,14,16,21,29,31H,2-5,
    12-13H2,1H3/t14-,16-,21-/
    m0/s1;
    RCLQISQKEHCDJQ-HTZUNMPGSA-N    		 COc1ccc2c(n1)c(ccn2)C(CC3CCC(CC3)NCc4cc(
    c(c(c4)F)Br)F)O; COc1ccc2nccc([C@@H](O)C
    [C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4)
    c2n1; COc1ccc2c(n1)c(ccn2)[C@H](CC3CCC(C
    C3)NCc4cc(c(c(c4)F)Br)F)O; COc1ccc2nccc(
    [CH](O)C[CH]3CC[CH](CC3)NCc4cc(F)c(Br)c(
    F)c4)c2n1    		 (1~{S})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
    13535
    A1ID9    		 2 C24 H26 Br F2 N3 O2 InChI=1S/C24H26BrF2N3O2/c
    1-32-22-7-6-20-24(30-22)1
    7(8-9-28-20)21(31)12-14-2
    -4-16(5-3-14)29-13-15-10-
    18(26)23(25)19(27)11-15/h
    6-11,14,16,21,29,31H,2-5,
    12-13H2,1H3/t14-,16-,21-/
    m1/s1;
    RCLQISQKEHCDJQ-IUSZMWJPSA-N    		 COc1ccc2c(n1)c(ccn2)C(CC3CCC(CC3)NCc4cc(
    c(c(c4)F)Br)F)O; COc1ccc2nccc([C@H](O)C[
    C@@H]3CC[C@H](CC3)NCc4cc(F)c(Br)c(F)c4)c
    2n1; COc1ccc2c(n1)c(ccn2)[C@@H](CC3CCC(C
    C3)NCc4cc(c(c(c4)F)Br)F)O; COc1ccc2nccc(
    [CH](O)C[CH]3CC[CH](CC3)NCc4cc(F)c(Br)c(
    F)c4)c2n1    		 (1~{R})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol
    13536
    A1IDA    		 1 C16 H12 N4 S InChI=1S/C16H12N4S/c1-20-
    9-6-14(19-20)13-2-3-15-16
    (18-13)12(10-21-15)11-4-7
    -17-8-5-11/h2-10H,1H3;
    LXGOVQVQBLFWHN-UHFFFAOYSA-N    		 Cn1ccc(n1)c2ccc3c(n2)c(cs3)c4ccncc4; Cn1
    ccc(n1)c2ccc3scc(c4ccncc4)c3n2    		 5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine
    13537
    A1IDB    		 1 C16 H12 N4 S InChI=1S/C16H12N4S/c1-20-
    9-12(8-18-20)14-2-3-15-16
    (19-14)13(10-21-15)11-4-6
    -17-7-5-11/h2-10H,1H3;
    YILJPZBPSVVVEP-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc3c(n2)c(cs3)c4ccncc4; Cn1
    cc(cn1)c2ccc3scc(c4ccncc4)c3n2    		 5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine
    13538
    A1IDC    		 1 C15 H13 N5 S2 InChI=1S/C15H13N5S2/c1-9-
    7-20(2)19-15(9)18-13-4-3-
    12-14(17-13)10(8-21-12)11
    -5-6-16-22-11/h3-8H,1-2H3
    ,(H,17,18,19);
    ZESZPGWEQAVONG-UHFFFAOYSA-N    		 Cn1cc(C)c(Nc2ccc3scc(c4sncc4)c3n2)n1; Cc
    1cn(nc1Nc2ccc3c(n2)c(cs3)c4ccns4)C    		 ~{N}-(1,4-dimethylpyrazol-3-yl)-3-(1,2-thiazol-5-yl)thieno[3,2-b]pyridin-5-amine
    13539
    A1IDD    		 1 C16 H15 N7 InChI=1S/C16H15N7/c1-22-1
    0-12(8-19-22)15-3-5-23-16
    (21-15)14(9-20-23)11-2-4-
    18-13(6-11)7-17/h2-6,8-10
    H,7,17H2,1H3;
    FVQBDHAVXPEVEZ-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccn3c(n2)c(cn3)c4ccnc(c4)CN;
    Cn1cc(cn1)c2ccn3ncc(c4ccnc(CN)c4)c3n2    		 [4-[5-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridin-2-yl]methanamine
    13540
    A1IDE    		 1 C15 H13 N6 InChI=1S/C15H12N6/c1-20-1
    0-12(8-17-20)14-4-7-21-15
    (19-14)13(9-18-21)11-2-5-
    16-6-3-11/h2-10H,1H3/p+1;
    YWNBRHOODOCMIR-UHFFFAOYSA-O    		 Cn1cc(cn1)c2cc[n+]3c(n2)c(c[nH]3)c4ccncc
    4; Cn1cc(cn1)c2cc[n+]3[nH]cc(c4ccncc4)c3
    n2    		 5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1~{H}-pyrazolo[1,5-a]pyrimidine
    13541
    A1IDF    		 1 C17 H15 N5 S InChI=1S/C17H15N5S/c1-11-
    9-22(2)21-17(11)20-15-4-3
    -14-16(19-15)13(10-23-14)
    12-5-7-18-8-6-12/h3-10H,1
    -2H3,(H,19,20,21);
    WEAHBTIIZJSGDN-UHFFFAOYSA-N    		 Cc1cn(nc1Nc2ccc3c(n2)c(cs3)c4ccncc4)C; C
    n1cc(C)c(Nc2ccc3scc(c4ccncc4)c3n2)n1    		 ~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine
    13542
    A1IDG    		 2 C16 H13 Cl F N O InChI=1S/C16H13ClFNO/c1-2
    -16(20)19(15-9-7-14(18)8-
    10-15)11-12-3-5-13(17)6-4
    -12/h2-10H,1,11H2;
    JSNIWFWYEFQRGS-UHFFFAOYSA-N    		 C=CC(=O)N(Cc1ccc(cc1)Cl)c2ccc(cc2)F; Fc1
    ccc(cc1)N(Cc2ccc(Cl)cc2)C(=O)C=C    		 ~{N}-[(4-chlorophenyl)methyl]-~{N}-(4-fluorophenyl)prop-2-enamide
    13543
    A1IDH    		 0 C7 H9 N3 O4 InChI=1S/C7H9N3O4/c11-6(1
    2)2-1-5-3-10(9-8-5)4-7(13
    )14/h3H,1-2,4H2,(H,11,12)
    (H,13,14);
    RUQZPAOIZOWHEV-UHFFFAOYSA-N    		 OC(=O)CCc1cn(CC(O)=O)nn1; c1c(nnn1CC(=O)
    O)CCC(=O)O    		 3-[1-(2-oxidanylideneethyl)-1,2,3-triazol-4-yl]propanal
    13544
    A1IDO    		 1 C21 H23 Cl N2 O2 InChI=1S/C21H23ClN2O2/c1-
    2-21(25)24(14-15-3-5-16(2
    2)6-4-15)18-8-11-19(12-9-
    18)26-20-10-7-17(23)13-20
    /h2-6,8-9,11-12,17,20H,1,
    7,10,13-14,23H2/t17-,20-/
    m1/s1;
    RCIGCKKIWRZXFW-YLJYHZDGSA-N    		 N[C@@H]1CC[C@H](C1)Oc2ccc(cc2)N(Cc3ccc(C
    l)cc3)C(=O)C=C; C=CC(=O)N(Cc1ccc(cc1)Cl)
    c2ccc(cc2)O[C@@H]3CC[C@H](C3)N; C=CC(=O)
    N(Cc1ccc(cc1)Cl)c2ccc(cc2)OC3CCC(C3)N; N
    [CH]1CC[CH](C1)Oc2ccc(cc2)N(Cc3ccc(Cl)cc
    3)C(=O)C=C    		 ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(4-chlorophenyl)methyl]prop-2-enamide
    13545
    A1IDP    		 2 C24 H26 F3 N3 O2 InChI=1S/C24H26F3N3O2/c1-
    3-23(31)30(15(2)16-4-11-2
    2(24(25,26)27)17(12-16)14
    -28)19-6-9-20(10-7-19)32-
    21-8-5-18(29)13-21/h4,6-7
    ,9-12,15,18,21H,3,5,8,13,
    29H2,1-2H3/t15-,18+,21+/m
    0/s1;
    TYGCFJODHANZAI-RRMPHLOHSA-N    		 CCC(=O)N(c1ccc(cc1)OC2CCC(C2)N)C(C)c3ccc
    (c(c3)C#N)C(F)(F)F; CCC(=O)N([CH](C)c1cc
    c(c(c1)C#N)C(F)(F)F)c2ccc(O[CH]3CC[CH](N
    )C3)cc2; CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C
    @H](C2)N)[C@@H](C)c3ccc(c(c3)C#N)C(F)(F)
    F; CCC(=O)N([C@@H](C)c1ccc(c(c1)C#N)C(F)
    (F)F)c2ccc(O[C@@H]3CC[C@@H](N)C3)cc2    		 ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-[3-cyano-4-(trifluoromethyl)phenyl]ethyl]propanamide
    13546
    A1IDR    		 2 C23 H20 N2 O4 S InChI=1S/C23H20N2O4S/c1-2
    5(2)18-13-12-17-14-21(29-
    20(17)15-18)23(26)24-30(2
    7,28)22-11-7-6-10-19(22)1
    6-8-4-3-5-9-16/h3-15H,1-2
    H3,(H,24,26);
    ZUWIDJYXRPTMQW-UHFFFAOYSA-N    		 CN(C)c1ccc2cc(oc2c1)C(=O)NS(=O)(=O)c3ccc
    cc3c4ccccc4; CN(C)c1ccc2cc(oc2c1)C(=O)N[
    S](=O)(=O)c3ccccc3c4ccccc4    		 6-(dimethylamino)-~{N}-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
    13547
    A1IDS    		 2 C26 H30 F6 N6 O3 InChI=1S/C26H30F6N6O3/c1-
    41-13-19(37-12-20(26(30,3
    1)32)35-24(37)40)16-9-21-
    34-18(11-38(21)33-10-16)2
    2(15-4-6-25(28,29)7-5-15)
    36-23(39)17(27)8-14-2-3-1
    4/h8-11,14-15,19-20,22H,2
    -7,12-13H2,1H3,(H,35,40)(
    H,36,39)/b17-8+/t19-,20+,
    22+/m1/s1;
    DXCQOGDIWJABPB-RLVXRTCBSA-N    		 COC[C@H](c1cc2nc(cn2nc1)[C@H](C3CCC(CC3)
    (F)F)NC(=O)/C(=C\C4CC4)/F)N5C[C@H](NC5=O
    )C(F)(F)F; COC[CH](N1C[CH](NC1=O)C(F)(F)
    F)c2cnn3cc(nc3c2)[CH](NC(=O)C(F)=CC4CC4)
    C5CCC(F)(F)CC5; COCC(c1cc2nc(cn2nc1)C(C3
    CCC(CC3)(F)F)NC(=O)C(=CC4CC4)F)N5CC(NC5=
    O)C(F)(F)F; COC[C@@H](N1C[C@H](NC1=O)C(F
    )(F)F)c2cnn3cc(nc3c2)[C@@H](NC(=O)\C(F)=
    C/C4CC4)C5CCC(F)(F)CC5    		 (~{E})-~{N}-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[7-[(1~{S})-2-methoxy-1-[(4~{S})-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide
    13548
    A1IDT    		 2 C25 H27 F7 N8 O2 InChI=1S/C25H27F7N8O2/c1-
    23(26,27)20-37-38-21(42-2
    0)36-18(12-4-6-24(28,29)7
    -5-12)15-10-40-17(34-15)8
    -14(9-33-40)19(13-2-3-13)
    39-11-16(25(30,31)32)35-2
    2(39)41/h8-10,12-13,16,18
    -19H,2-7,11H2,1H3,(H,35,4
    1)(H,36,38)/t16-,18-,19+/
    m0/s1;
    JKAYAIYRZARNRQ-YTQUADARSA-N    		 CC(c1nnc(o1)NC(c2cn3c(n2)cc(cn3)C(C4CC4)
    N5CC(NC5=O)C(F)(F)F)C6CCC(CC6)(F)F)(F)F;
    CC(F)(F)c1oc(N[CH](C2CCC(F)(F)CC2)c3cn4
    ncc(cc4n3)[CH](C5CC5)N6C[CH](NC6=O)C(F)(
    F)F)nn1; CC(F)(F)c1oc(N[C@@H](C2CCC(F)(F
    )CC2)c3cn4ncc(cc4n3)[C@@H](C5CC5)N6C[C@H
    ](NC6=O)C(F)(F)F)nn1; CC(c1nnc(o1)N[C@H]
    (c2cn3c(n2)cc(cn3)[C@@H](C4CC4)N5C[C@H](
    NC5=O)C(F)(F)F)C6CCC(CC6)(F)F)(F)F    		 (4~{S})-1-[(~{R})-[2-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[[5-[1,1-bis(fluoranyl)ethyl]-1,3,4-oxadiazol-2-yl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropyl-methyl]-4-(trifluoromethyl)imidazolidin-2-one
    13549
    A1IDU    		 0 C20 H16 N2 O7 S2 InChI=1S/C20H16N2O7S2/c21
    -13-3-1-11-5-15(9-19(23)1
    7(11)7-13)30(25,26)22-14-
    4-2-12-6-16(31(27,28)29)1
    0-20(24)18(12)8-14/h1-10,
    22-24H,21H2,(H,27,28,29);
    GCIKNRHROSMLPR-UHFFFAOYSA-N    		 Nc1ccc2cc(cc(O)c2c1)[S](=O)(=O)Nc3ccc4cc
    (cc(O)c4c3)[S](O)(=O)=O; c1cc(cc2c1cc(cc
    2O)S(=O)(=O)Nc3ccc4cc(cc(c4c3)O)S(=O)(=O
    )O)N    		 6-[(6-azanyl-4-oxidanyl-naphthalen-2-yl)sulfonylamino]-4-oxidanyl-naphthalene-2-sulfonic acid
    13550
    A1IDV    		 4 C20 H29 F3 N2 O4 S2 InChI=1S/C20H29F3N2O4S2/c
    1-2-30(26,27)20-16(22)15(
    21)19(31(24,28)29)17(23)1
    8(20)25-14-12-10-8-6-4-3-
    5-7-9-11-13-14/h6,8,14,25
    H,2-5,7,9-13H2,1H3,(H2,24
    ,28,29)/b8-6-/t14-/m0/s1;
    BRPUBDQEZQYBOW-QPBFKRLHSA-N    		 CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=O)(=O)N)F)
    N[C@@H]2CCCCCCC/C=C\CC2; CC[S](=O)(=O)c1
    c(F)c(F)c(c(F)c1N[CH]2CCCCCCCC=CCC2)[S](
    N)(=O)=O; CCS(=O)(=O)c1c(c(c(c(c1F)F)S(=
    O)(=O)N)F)NC2CCCCCCCC=CCC2; CC[S](=O)(=O
    )c1c(F)c(F)c(c(F)c1N[C@@H]2CCCCCCC\C=C/C
    C2)[S](N)(=O)=O    		 3-[[(1~{R},4~{Z})-cyclododec-4-en-1-yl]amino]-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide
    13551
    A1IDW    		 1 C17 H18 F N2 O15 P3 InChI=1S/C17H18FN2O15P3/c
    18-9-1-2-12-8(3-9)4-13(32
    -12)10-6-20(17(23)19-16(1
    0)22)15-5-11(21)14(33-15)
    7-31-37(27,28)35-38(29,30
    )34-36(24,25)26/h1-4,6,11
    ,14-15,21H,5,7H2,(H,27,28
    )(H,29,30)(H,19,22,23)(H2
    ,24,25,26)/t11-,14+,15+/m
    0/s1;
    FDEDRBGTLJLOLS-NILFDRSVSA-N    		 c1cc2c(cc1F)cc(o2)C3=CN(C(=O)NC3=O)[C@H]
    4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(
    =O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)(=O
    )O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=
    O)c3oc4ccc(F)cc4c3; c1cc2c(cc1F)cc(o2)C3
    =CN(C(=O)NC3=O)C4CC(C(O4)COP(=O)(O)OP(=O
    )(O)OP(=O)(O)O)O; O[C@H]1C[C@@H](O[C@@H]
    1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C
    =C(C(=O)NC2=O)c3oc4ccc(F)cc4c3    		 [[(2~{R},3~{S},5~{R})-5-[5-(5-fluoranyl-1-benzofuran-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    13552
    A1IDX    		 2 C19 H23 Cl F N3 O4 InChI=1S/C19H23ClFN3O4/c1
    -11(2)3-16(18(25)26)23-17
    (19(27)28)7-15-8-22-10-24
    (15)9-12-4-13(20)6-14(21)
    5-12/h4-6,8,10-11,16-17,2
    3H,3,7,9H2,1-2H3,(H,25,26
    )(H,27,28)/t16-,17-/m0/s1;
    OOQXYGMWUYCKSJ-IRXDYDNUSA-N    		 CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(F)cc(Cl)c
    2)C(O)=O)C(O)=O; CC(C)C[C@H](N[C@@H](Cc1
    cncn1Cc2cc(F)cc(Cl)c2)C(O)=O)C(O)=O; CC(
    C)CC(C(=O)O)NC(Cc1cncn1Cc2cc(cc(c2)Cl)F)
    C(=O)O; CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1c
    ncn1Cc2cc(cc(c2)Cl)F)C(=O)O    		 (2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid
    13553
    A1IDZ    		 1 C13 H17 N2 O14 P3 Se InChI=1S/C13H17N2O14P3Se/
    c16-8-4-11(15-5-7(10-2-1-
    3-33-10)12(17)14-13(15)18
    )27-9(8)6-26-31(22,23)29-
    32(24,25)28-30(19,20)21/h
    1-3,5,8-9,11,16H,4,6H2,(H
    ,22,23)(H,24,25)(H,14,17,
    18)(H2,19,20,21)/t8-,9?,1
    1-/m0/s1;
    IFHZFLUXRCNTJE-QCZWPSDZSA-N    		 c1cc([se]c1)C2=CN(C(=O)NC2=O)[C@H]3C[C@@
    H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)
    O)O; c1cc([se]c1)C2=CN(C(=O)NC2=O)C3CC(C
    (O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O; O[C
    H]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[
    P](O)(O)=O)N2C=C(C(=O)NC2=O)c3[se]ccc3;
    O[C@H]1C[C@H](O[C@H]1CO[P](O)(=O)O[P](O)
    (=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3[se]
    ccc3    		 [[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)-5-selenophen-2-yl-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    13554
    A1IE0    		 1 C28 H28 F N5 O3 InChI=1S/C28H28FN5O3/c1-3
    -23(35)34-15-5-6-18(34)10
    -9-17-16-30-13-11-19(17)2
    5-26(24-21(32-25)12-14-31
    -28(24)36)33-22-8-4-7-20(
    29)27(22)37-2/h4,7-8,11,1
    3,16,18,32-33H,3,5-6,12,1
    4-15H2,1-2H3,(H,31,36)/t1
    8-/m1/s1;
    RMGWIEVFJYKRPS-GOSISDBHSA-N    		 CCC(=O)N1CCCC1C#Cc2cnccc2c3c(c4c([nH]3)C
    CNC4=O)Nc5cccc(c5OC)F; CCC(=O)N1CCC[CH]1
    C#Cc2cnccc2c3[nH]c4CCNC(=O)c4c3Nc5cccc(F
    )c5OC; CCC(=O)N1CCC[C@@H]1C#Cc2cnccc2c3[
    nH]c4CCNC(=O)c4c3Nc5cccc(F)c5OC; CCC(=O)
    N1CCC[C@@H]1C#Cc2cnccc2c3c(c4c([nH]3)CCN
    C4=O)Nc5cccc(c5OC)F    		 3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-propanoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;
    3-[(3-fluoranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (reacted form)
    13555
    A1IE5    		 2 C20 H22 N4 O3 InChI=1S/C20H22N4O3/c1-12
    -10-16(24-17(22-12)13-6-7
    -13)18(25)23-15-5-3-4-14(
    11-15)20(2)8-9-21-19(26)2
    7-20/h3-5,10-11,13H,6-9H2
    ,1-2H3,(H,21,26)(H,23,25)
    /t20-/m0/s1;
    GEVKVDLYMGMTDW-FQEVSTJZSA-N    		 Cc1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)C4(CCN
    C(=O)O4)C; Cc1cc(nc(n1)C2CC2)C(=O)Nc3ccc
    c(c3)[C@@]4(CCNC(=O)O4)C; Cc1cc(nc(n1)C2
    CC2)C(=O)Nc3cccc(c3)[C]4(C)CCNC(=O)O4; C
    c1cc(nc(n1)C2CC2)C(=O)Nc3cccc(c3)[C@]4(C
    )CCNC(=O)O4    		 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide
    13556
    A1IE9    		 1 C18 H20 F N5 O3 S InChI=1S/C18H20FN5O3S/c19
    -28(25,26)14-8-6-13(7-9-1
    4)22-18-23-16-15(20-11-21
    -16)17(24-18)27-10-12-4-2
    -1-3-5-12/h6-9,11-12H,1-5
    ,10H2,(H2,20,21,22,23,24);
    QWYVXDRSMMAVGY-UHFFFAOYSA-N    		 F[S](=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH
    ]cnc4n2)cc1; c1cc(ccc1Nc2nc3c(c(n2)OCC4C
    CCCC4)[nH]cn3)S(=O)(=O)F    		 4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonyl fluoride
    13557
    A1IEA    		 0 C11 H17 N5 O7 P InChI=1S/C11H16N5O7P/c1-1
    5-3-14-9(12)6-10(15)16(4-
    13-6)11-8(18)7(17)5(23-11
    )2-22-24(19,20)21/h3-5,7-
    8,11-12,17-18H,2H2,1H3,(H
    2,19,20,21)/p+1/t5-,7-,8-
    ,11-/m1/s1;
    XPHLDSANNGAVEC-IOSLPCCCSA-O    		 C[n+]1cnc(N)c2ncn([C@@H]3O[C@H](CO[P](O)
    (O)=O)[C@@H](O)[C@H]3O)c12; C[n+]1cnc(c2
    c1n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N; C[
    n+]1cnc(N)c2ncn([CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3O)c12; C[n+]1cnc(c2c1n(cn2)
    [C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O
    )O)O)N    		 N3-methyl adenosine-5'-monophosphate;
    [(2R,3S,4R,5R)-5-(6-azanyl-3-methyl-purin-3-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    13558
    A1IEC    		 6 C7 H5 N5 InChI=1S/C7H5N5/c1-2-12-6
    -5(10-4-11-6)3-9-7(12)8-1
    /h1-4H,(H,10,11);
    DFRVZUMYUNINCB-UHFFFAOYSA-N    		 c1cn2c3c(cnc2n1)nc[nH]3; [nH]1cnc2cnc3nc
    cn3c12    		 N,2,3-etheno-2-aminopurine;
    1~{H}-imidazo[2,1-b]purine
    13559
    A1IED    		 1 C22 H21 N5 O4 InChI=1S/C22H21N5O4/c23-2
    0(29)17-3-1-2-16(25-17)18
    -11-19(31-27-18)15-10-12-
    8-9-24-21(12)26-22(15)30-
    14-6-4-13(28)5-7-14/h1-3,
    8-11,13-14,28H,4-7H2,(H2,
    23,29)(H,24,26);
    HLYKWNVFHAYDMI-UHFFFAOYSA-N    		 c1cc(nc(c1)C(=O)N)c2cc(on2)c3cc4cc[nH]c4
    nc3OC5CCC(CC5)O; NC(=O)c1cccc(n1)c2cc(on
    2)c3cc4cc[nH]c4nc3O[C@H]5CC[C@@H](O)CC5;
    NC(=O)c1cccc(n1)c2cc(on2)c3cc4cc[nH]c4n
    c3O[CH]5CC[CH](O)CC5    		 6-[5-[6-(4-oxidanylcyclohexyl)oxy-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazol-3-yl]pyridine-2-carboxamide
    13560
    A1IEH    		 1 C19 H23 F2 N3 InChI=1S/C19H23F2N3/c1-23
    -8-10-24(11-9-23)14-15-2-
    5-17(6-3-15)22-13-16-4-7-
    18(20)19(21)12-16/h2-7,12
    ,22H,8-11,13-14H2,1H3;
    HJMKUKHAURUGEC-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(c(c3)F)F;
    CN1CCN(CC1)Cc2ccc(NCc3ccc(F)c(F)c3)cc2    		 ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
    13561
    A1IEI    		 1 C19 H24 F N3 InChI=1S/C19H24FN3/c1-22-
    10-12-23(13-11-22)15-17-4
    -8-19(9-5-17)21-14-16-2-6
    -18(20)7-3-16/h2-9,21H,10
    -15H2,1H3;
    CVCLGNBTZXZGAP-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(NCc3ccc(F)cc3)cc2; CN1
    CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)F    		 ~{N}-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
    13562
    A1IEV    		 1 C26 H31 F3 N5 O2 InChI=1S/C26H31F3N5O2/c1-
    17-5-4-10-32(14-17)15-18-
    11-21(26(27,28)29)23-31-3
    4(24(36)33(23)16-18)20-7-
    3-6-19(12-20)25(2)8-9-30-
    22(35)13-25/h3,6-7,11-12,
    16-17,31H,4-5,8-10,13-15H
    2,1-2H3,(H,30,35)/t17-,25
    +/m0/s1;
    GLRABWKIRQDHOH-SSOJOUAXSA-N    		 C[C@H]1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F)
    F)NN(C3=O)c4cccc(c4)[C@@]5(CCNC(=O)C5)C;
    C[C@H]1CCCN(C1)Cc2cc(c3NN(C(=O)[n]3c2)c
    4cccc(c4)[C@]5(C)CCNC(=O)C5)C(F)(F)F; CC
    1CCCN(C1)CC2=C[N]3=C(C(=C2)C(F)(F)F)NN(C
    3=O)c4cccc(c4)C5(CCNC(=O)C5)C; C[CH]1CCC
    N(C1)Cc2cc(c3NN(C(=O)[n]3c2)c4cccc(c4)[C
    ]5(C)CCNC(=O)C5)C(F)(F)F    		 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
    13563
    A1IEW    		 1 C28 H32 F3 N7 O InChI=1S/C28H32F3N7O/c1-1
    8-6-5-9-36(14-18)15-20-10
    -23(28(29,30)31)24-34-38(
    26(39)37(24)16-20)22-8-4-
    7-21(11-22)27(12-19(2)13-
    27)25-33-32-17-35(25)3/h4
    ,7-8,10-11,16-19H,5-6,9,1
    2-15H2,1-3H3/t18-,19-,27+
    /m0/s1;
    MIDJBXBDZRDWNR-RWYJCYHVSA-N    		 CC1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4)C
    5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F; C[CH]
    1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F)(F)
    F)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C; C[
    C@H]1CCCN(C1)CC2=CN3C(=NN(C3=O)c4cccc(c4
    )C5(CC(C5)C)c6nncn6C)C(=C2)C(F)(F)F; C[C
    @H]1CCCN(C1)CC2=CN3C(=O)N(N=C3C(=C2)C(F)
    (F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nnc
    n6C    		 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
    13564
    A1IEY    		 1 C19 H13 Cl F N O3 InChI=1S/C19H13ClFNO3/c20
    -14-8-16(11-22-10-14)25-1
    9(23)17-7-6-15(9-18(17)21
    )24-12-13-4-2-1-3-5-13/h1
    -11H,12H2;
    KPTCFQSFRDOBIJ-UHFFFAOYSA-N    		 c1ccc(cc1)COc2ccc(c(c2)F)C(=O)Oc3cc(cnc3
    )Cl; Fc1cc(OCc2ccccc2)ccc1C(=O)Oc3cncc(C
    l)c3    		 (5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-benzoate
    13565
    A1IEZ    		 2 C22 H22 Cl F N4 O3 InChI=1S/C22H22ClFN4O3/c1
    -30-9-7-12-10-26-22(29)17
    -18(12)28-19(13-6-8-25-11
    -15(13)24)20(17)27-16-5-3
    -4-14(23)21(16)31-2/h3-6,
    8,11-12,27-28H,7,9-10H2,1
    -2H3,(H,26,29)/t12-/m0/s1;
    NWFNHJAIYLFGHU-LBPRGKRZSA-N    		 COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(Cl)
    c3OC)c4ccncc4F; COCC[CH]1CNC(=O)c2c1[nH]
    c(c2Nc3cccc(Cl)c3OC)c4ccncc4F; COCCC1CNC
    (=O)c2c1[nH]c(c2Nc3cccc(c3OC)Cl)c4ccncc4
    F; COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(
    c3OC)Cl)c4ccncc4F    		 (7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
    13566
    A1IF1    		 1 C14 H11 Cl F N O3 InChI=1S/C14H11ClFNO3/c1-
    2-19-10-3-4-12(13(16)6-10
    )14(18)20-11-5-9(15)7-17-
    8-11/h3-8H,2H2,1H3;
    YZLWOCVNTNMLKO-UHFFFAOYSA-N    		 CCOc1ccc(c(c1)F)C(=O)Oc2cc(cnc2)Cl; CCOc
    1ccc(c(F)c1)C(=O)Oc2cncc(Cl)c2    		 (5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate
    13567
    A1IF6    		 4 C22 H34 N5 O15 P InChI=1S/C22H34N5O15P/c1-
    8(28)14(24-9(2)29)18-15(2
    5-10(3)30)11(31)6-22(41-1
    8,20(34)35)42-43(37,38)39
    -7-12-16(32)17(33)19(40-1
    2)27-5-4-13(23)26-21(27)3
    6/h4-5,8,11-12,14-19,28,3
    1-33H,6-7H2,1-3H3,(H,24,2
    9)(H,25,30)(H,34,35)(H,37
    ,38)(H2,23,26,36)/t8-,11-
    ,12+,14-,15-,16+,17+,18-,
    19+,22+/m0/s1;
    XTZJKGIMUFZFBV-STPXTTIVSA-N    		 C[C@H](O)[C@H](NC(C)=O)[C@@H]1O[C@](C[C@
    H](O)[C@@H]1NC(C)=O)(O[P](O)(=O)OC[C@H]2
    O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)
    C(O)=O; CC(C(C1C(C(CC(O1)(C(=O)O)OP(=O)(
    O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)O)NC(
    =O)C)NC(=O)C)O; C[C@@H]([C@@H]([C@H]1[C@
    H]([C@H](C[C@](O1)(C(=O)O)OP(=O)(O)OC[C@
    @H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)
    N)O)O)O)NC(=O)C)NC(=O)C)O; C[CH](O)[CH](
    NC(C)=O)[CH]1O[C](C[CH](O)[CH]1NC(C)=O)(
    O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3
    C=CC(=NC3=O)N)C(O)=O    		 (2~{R},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxane-2-carboxylic acid
    13568
    A1IF7    		 1 C17 H16 N4 O4 InChI=1S/C17H16N4O4/c22-1
    3-8-12(7-6-11-4-2-1-3-5-1
    1)21-16(19-10-20-21)15(13
    )17(25)18-9-14(23)24/h1-5
    ,8,10H,6-7,9H2,(H,18,25)(
    H,19,20)(H,23,24);
    FJYRBJKWDXVHHO-UHFFFAOYSA-N    		 c1ccc(cc1)CCC2=CC(=O)C(=C3N2NC=N3)C(=O)N
    CC(=O)O; OC(=O)CNC(=O)C1=C2N=CNN2C(=CC1=
    O)CCc3ccccc3    		 Enarodustat;
    2-[[7-oxidanylidene-5-(2-phenylethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-8-yl]carbonylamino]ethanoic acid
    13569
    A1IF8    		 4 C32 H53 F2 N8 O8 InChI=1S/C32H52F2N8O8/c1-
    5-6-12-22(39-28(46)24-14-
    31(33,34)18-42(24)29(47)1
    9(2)38-26(44)15-37-41-35)
    27(45)40-25(13-21-10-8-7-
    9-11-21)32(49)30(4,48)17-
    36-23(16-43)20(3)50-32/h1
    6,19-25,35-36,48-49H,5-15
    ,17-18H2,1-4H3,(H2-,38,39
    ,40,44,45,46)/p+1/t19-,20
    +,22-,23+,24-,25-,30+,32-
    /m0/s1;
    RZBRYLLVVLXELI-JBOYJDAMSA-O    		 CCCCC(C(=O)NC(CC1CCCCC1)C2(C(CNC(C(O2)C)
    C=O)(C)O)O)NC(=O)C3CC(CN3C(=O)C(C)NC(=O)
    CN=[N+]=N)(F)F; CCCC[C@@H](C(=O)N[C@@H](
    CC1CCCCC1)[C@]2([C@](CN[C@@H]([C@H](O2)C
    )C=O)(C)O)O)NC(=O)[C@@H]3CC(CN3C(=O)[C@H
    ](C)NC(=O)CN=[N+]=N)(F)F; CCCC[CH](NC(=O
    )[CH]1CC(F)(F)CN1C(=O)[CH](C)NC(=O)CN=[N
    +]=N)C(=O)N[CH](CC2CCCCC2)[C]3(O)O[CH](C
    )[CH](NC[C]3(C)O)C=O; CCCC[C@H](NC(=O)[C
    @@H]1CC(F)(F)CN1C(=O)[C@H](C)NC(=O)CN=[N
    +]=N)C(=O)N[C@@H](CC2CCCCC2)[C@]3(O)O[C@
    H](C)[C@H](NC[C@@]3(C)O)C=O    		 azanylidene-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]-4,4-bis(fluoranyl)pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]imino-azanium;
    epoxyketone inhibitor LU-001i
    13570
    A1IFK    		 8 C47 H70 N6 O11 InChI=1S/C47H70N6O11/c1-3
    2-38(28-54)48-31-46(5,59)
    47(60,63-32)40(26-33-13-9
    -7-10-14-33)51-42(56)37(2
    5-34-17-19-36(61-6)20-18-
    34)50-43(57)39(30-62-29-3
    5-15-11-8-12-16-35)49-41(
    55)27-52-21-23-53(24-22-5
    2)44(58)64-45(2,3)4/h8,11
    -12,15-20,28,32-33,37-40,
    48,59-60H,7,9-10,13-14,21
    -27,29-31H2,1-6H3,(H,49,5
    5)(H,50,57)(H,51,56)/t32-
    ,37+,38-,39+,40+,46-,47+/
    m1/s1;
    FDFHFRDWGTWFBD-WFEKHOLKSA-N    		 COc1ccc(C[CH](NC(=O)[CH](COCc2ccccc2)NC(
    =O)CN3CCN(CC3)C(=O)OC(C)(C)C)C(=O)N[CH](
    CC4CCCCC4)[C]5(O)O[CH](C)[CH](NC[C]5(C)O
    )C=O)cc1; CC1C(NCC(C(O1)(C(CC2CCCCC2)NC(
    =O)C(Cc3ccc(cc3)OC)NC(=O)C(COCc4ccccc4)N
    C(=O)CN5CCN(CC5)C(=O)OC(C)(C)C)O)(C)O)C=
    O; C[C@@H]1[C@H](NC[C@@]([C@@](O1)([C@H]
    (CC2CCCCC2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(
    =O)[C@H](COCc4ccccc4)NC(=O)CN5CCN(CC5)C(
    =O)OC(C)(C)C)O)(C)O)C=O; COc1ccc(C[C@H](
    NC(=O)[C@H](COCc2ccccc2)NC(=O)CN3CCN(CC3
    )C(=O)OC(C)(C)C)C(=O)N[C@@H](CC4CCCCC4)[
    C@]5(O)O[C@H](C)[C@H](NC[C@@]5(C)O)C=O)c
    c1    		 tert-butyl 4-[2-[[(2S)-1-[[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]amino]-2-oxidanylidene-ethyl]piperazine-1-carboxylate;
    epoxyketone inhibitor 13
    13571
    A1IFL    		 8 C36 H57 N5 O10 InChI=1S/C36H57N5O10/c1-2
    4-30(22-43)37-23-35(2,47)
    36(48,51-24)31(20-25-7-5-
    4-6-8-25)40-34(46)29(19-2
    6-9-11-27(49-3)12-10-26)3
    9-33(45)28(13-16-42)38-32
    (44)21-41-14-17-50-18-15-
    41/h9-12,22,24-25,28-31,3
    7,42,47-48H,4-8,13-21,23H
    2,1-3H3,(H,38,44)(H,39,45
    )(H,40,46)/t24-,28+,29+,3
    0-,31+,35-,36+/m1/s1;
    QYIOHDOWDBWIOM-HFFQPBMXSA-N    		 COc1ccc(C[C@H](NC(=O)[C@H](CCO)NC(=O)CN2
    CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@]4(O)O[
    C@H](C)[C@H](NC[C@@]4(C)O)C=O)cc1; C[C@@
    H]1[C@H](NC[C@@]([C@@](O1)([C@H](CC2CCCC
    C2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H]
    (CCO)NC(=O)CN4CCOCC4)O)(C)O)C=O; CC1C(NC
    C(C(O1)(C(CC2CCCCC2)NC(=O)C(Cc3ccc(cc3)O
    C)NC(=O)C(CCO)NC(=O)CN4CCOCC4)O)(C)O)C=O
    ; COc1ccc(C[CH](NC(=O)[CH](CCO)NC(=O)CN2
    CCOCC2)C(=O)N[CH](CC3CCCCC3)[C]4(O)O[CH]
    (C)[CH](NC[C]4(C)O)C=O)cc1    		 (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide;
    epoxyketone inhibitor 42
    13572
    A1IFX    		 1 C7 H18 B N2 O5 InChI=1S/C7H18BN2O5/c9-4-
    5(6(10)7(11)12)2-1-3-8(13
    ,14)15/h5-6,13-15H,1-4,9-
    10H2,(H,11,12)/t5-,6-/m0/
    s1;
    YMMHYLNSFFXXCS-WDSKDSINSA-N    		 NC[CH](CCC[B](O)(O)O)[CH](N)C(O)=O; B(CC
    C[C@@H](CN)[C@@H](C(=O)O)N)(O)(O)O; B(CC
    CC(CN)C(C(=O)O)N)(O)(O)O; NC[C@H](CCC[B]
    (O)(O)O)[C@H](N)C(O)=O    		 [(4~{S},5~{S})-4-(aminomethyl)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron
    13573
    A1IG2    		 1 C36 H42 F N9 O16 P2 InChI=1S/C36H42FN9O16P2/c
    1-15-7-20-21(8-16(15)2)46
    -25(49)9-19(17-3-5-18(37)
    6-4-17)36(46)33(42-35(54)
    43-34(36)53)44(20)10-22(4
    7)27(50)23(48)11-59-63(55
    ,56)62-64(57,58)60-12-24-
    28(51)29(52)32(61-24)45-1
    4-41-26-30(38)39-13-40-31
    (26)45/h3-8,13-14,19,22-2
    5,27-29,32,47-52H,9-12H2,
    1-2H3,(H,55,56)(H,57,58)(
    H2,38,39,40)(H,43,53,54)/
    t19-,22+,23-,24-,25-,27+,
    28-,29-,32-,36+/m1/s1;
    ZNKUNMGRWGUSQA-LHVNJQMSSA-N    		 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[
    C@@H]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)
    [C@]67[C@H](C[C@@H](O)N7c2cc1C)c8ccc(F)c
    c8; Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=
    C4N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(
    O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(cc8)F)
    O; Cc1cc2c(cc1C)N3[C@@H](C[C@@H]([C@]34C
    (=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](CO
    P(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C
    @@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)c8ccc(c
    c8)F)O; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO
    [P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O
    )[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)
    [C]67[CH](C[CH](O)N7c2cc1C)c8ccc(F)cc8    		 Bomedemstat FAD adduct
    13574
    A1IG3    		 1 C26 H31 N3 O3 InChI=1S/C26H31N3O3/c30-2
    4-18-32-23-13-16-29(17-22
    (23)27-24)26(31)28-14-11-
    21(12-15-28)25(19-7-3-1-4
    -8-19)20-9-5-2-6-10-20/h1
    -10,21-23,25H,11-18H2,(H,
    27,30);
    ARSYSYCENXVYHJ-UHFFFAOYSA-N    		 c1ccc(cc1)C(c2ccccc2)C3CCN(CC3)C(=O)N4CC
    C5C(C4)NC(=O)CO5; O=C1CO[CH]2CCN(C[CH]2N
    1)C(=O)N3CCC(CC3)C(c4ccccc4)c5ccccc5; O=
    C1CO[C@H]2CCN(C[C@H]2N1)C(=O)N3CCC(CC3)C
    (c4ccccc4)c5ccccc5; c1ccc(cc1)C(c2ccccc2
    )C3CCN(CC3)C(=O)N4CC[C@H]5[C@@H](C4)NC(=
    O)CO5    		 (4aR,8aS)-6-[4-(diphenylmethyl)piperidin-1-yl]carbonyl-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;
    (4aS,8aR)-6-(4-benzhydrylpiperidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
    13575
    A1IG6    		 2 C25 H30 F N9 O InChI=1S/C25H30FN9O/c1-3-
    24(36)32-20-10-19(18(26)9
    -21(20)34-8-4-5-17(14-34)
    28-2)31-22-11-23(30-16-6-
    7-16)35-25(33-22)15(12-27
    )13-29-35/h9-11,13,16-17,
    28,30H,3-8,14H2,1-2H3,(H,
    31,33)(H,32,36)/t17-/m0/s
    1;
    OGORXCIJCPHAET-KRWDZBQOSA-N    		 CCC(=O)Nc1cc(c(cc1N2CCCC(C2)NC)F)Nc3cc(n
    4c(n3)c(cn4)C#N)NC5CC5; CCC(=O)Nc1cc(c(c
    c1N2CCC[C@@H](C2)NC)F)Nc3cc(n4c(n3)c(cn4
    )C#N)NC5CC5; CCC(=O)Nc1cc(Nc2cc(NC3CC3)n
    4ncc(C#N)c4n2)c(F)cc1N5CCC[C@@H](C5)NC;
    CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2
    )c(F)cc1N5CCC[CH](C5)NC    		 ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide;
    7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hex-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
    13576
    A1IG7    		 0 C5 H9 N O InChI=1S/C5H9NO/c1-4-2-3-
    5(7)6-4/h4H,2-3H2,1H3,(H,
    6,7)/t4-/m0/s1;
    YVIVRJLWYJGJTJ-BYPYZUCNSA-N    		 CC1CCC(=O)N1; C[CH]1CCC(=O)N1; C[C@H]1CC
    C(=O)N1    		 (5~{S})-5-methylpyrrolidin-2-one
    13577
    A1IGA    		 1 C16 H14 F3 N3 O S InChI=1S/C16H14F3N3OS/c1-
    10-13(20-7-6-14(10)23-9-1
    6(17,18)19)8-24-15-21-11-
    4-2-3-5-12(11)22-15/h2-7H
    ,8-9H2,1H3,(H,21,22);
    CCHLMSUZHFPSFC-UHFFFAOYSA-N    		 Cc1c(ccnc1CSc2[nH]c3ccccc3n2)OCC(F)(F)F;
    Cc1c(CSc2[nH]c3ccccc3n2)nccc1OCC(F)(F)F    		 Lansoprazole sulfide;
    2-[[3-methyl-4-[2,2,2-tris(fluoranyl)ethoxy]pyridin-2-yl]methylsulfanyl]-1H-benzimidazole
    13578
    A1IGB    		 1 C14 H27 N2 O4 InChI=1S/C14H26N2O4/c1-2-
    3-4-7-15-14(20)11-13(19)1
    2(18)10-9(17)6-5-8-16(10)
    11/h9-13,17-19H,2-8H2,1H3
    ,(H,15,20)/p+1/t9-,10-,11
    +,12+,13-/m1/s1;
    SVMAJDSAUQKGEG-NAWOPXAZSA-O    		 CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H]2[NH
    +]1CCC[C@H]2O)O)O; CCCCCNC(=O)C1C(C(C2[N
    H+]1CCCC2O)O)O; CCCCCNC(=O)[CH]1[CH](O)[
    CH](O)[CH]2[CH](O)CCC[NH+]12; CCCCCNC(=O
    )[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H](O)
    CCC[NH+]12    		 amide modified swainsonine-configured alkyl indolizidine;
    (1S,2R,3S,8R,8aR)-1,2,8-tris(oxidanyl)-N-pentyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-3-carboxamide
    13579
    A1IGC    		 1 C15 H29 N O3 InChI=1S/C15H29NO3/c1-2-3
    -4-5-6-8-11-14(18)15(19)1
    3-12(17)9-7-10-16(11)13/h
    11-15,17-19H,2-10H2,1H3/t
    11?,12-,13-,14-,15+/m1/s1;
    WTMDVWSZYWIVEZ-CVFKAICRSA-N    		 CCCCCCC[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@
    H](O)CCCN12; CCCCCCCC1[C@H]([C@H]([C@@H]
    2N1CCC[C@H]2O)O)O; CCCCCCCC1C(C(C2N1CCCC
    2O)O)O; CCCCCCC[CH]1[CH](O)[CH](O)[CH]2[
    CH](O)CCCN12    		 swainsonine-configured alkyl indolizidine;
    (1S,2R,8R,8aR)-3-heptyl-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
    13580
    A1IGD    		 1 C6 H3 I N2 O4 InChI=1S/C6H3IN2O4/c7-5-2
    -1-4(8(10)11)3-6(5)9(12)1
    3/h1-3H;
    FXMKXMJLXRTQSW-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])I; [
    O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O    		 2,4-dinitroiodobenzene;
    1-iodanyl-2,4-dinitro-benzene
    13581
    A1IGX    		 1 C14 H15 N5 InChI=1S/C14H15N5/c1-11-1
    6-17-14-8-7-13(18-19(11)1
    4)15-10-9-12-5-3-2-4-6-12
    /h2-8H,9-10H2,1H3,(H,15,1
    8);
    PVZFGNSODNZOQM-UHFFFAOYSA-N    		 Cc1nnc2ccc(NCCc3ccccc3)nn12; Cc1nnc2n1nc
    (cc2)NCCc3ccccc3    		 3-methyl-~{N}-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
    13582
    A1IH2    		 1 C27 H22 O12 InChI=1S/C27H22O12/c28-16
    -5-1-14(9-18(16)30)11-22(
    26(33)34)37-23(32)8-3-13-
    2-7-20-21(10-13)39-24(25(
    38-20)27(35)36)15-4-6-17(
    29)19(31)12-15/h1-10,12,2
    2,24-25,28-31H,11H2,(H,33
    ,34)(H,35,36)/b8-3+/t22-,
    24+,25+/m1/s1;
    OYJXZGLYUDCECY-RXYMDKBQSA-N    		 c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc
    3c(c2)O[C@H]([C@H](O3)C(=O)O)c4ccc(c(c4)
    O)O)O)O; OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC
    (=O)\C=C\c2ccc3O[C@@H]([C@@H](Oc3c2)c4cc
    c(O)c(O)c4)C(O)=O; c1cc(c(cc1CC(C(=O)O)O
    C(=O)C=Cc2ccc3c(c2)OC(C(O3)C(=O)O)c4ccc(
    c(c4)O)O)O)O; OC(=O)[CH](Cc1ccc(O)c(O)c1
    )OC(=O)C=Cc2ccc3O[CH]([CH](Oc3c2)c4ccc(O
    )c(O)c4)C(O)=O    		 Salvianolic acid P;
    (2~{S},3~{S})-3-[3,4-bis(oxidanyl)phenyl]-6-[(~{E})-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxy-3-oxidanylidene-prop-1-enyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
    13583
    A1IH3    		 0 C5 H5 I N2 O2 S InChI=1S/C5H5IN2O2S/c1-11
    (9,10)5-7-2-4(6)3-8-5/h2-
    3H,1H3;
    HFGWJMJTMDNNIT-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ncc(I)cn1; CS(=O)(=O)c1ncc
    (cn1)I    		 5-iodanyl-2-methylsulfonyl-pyrimidine
    13584
    A1IHA    		 1 C48 H65 N5 O6 S InChI=1S/C48H65N5O6S/c1-3
    4-22-35(2)47(36(3)23-34)6
    0(56,57)52-41-15-16-43-42
    (27-41)51-44(53(43)32-37-
    12-8-7-9-13-37)14-10-5-4-
    6-11-17-49-46(55)33-59-21
    -20-58-19-18-50-45(54)31-
    48-28-38-24-39(29-48)26-4
    0(25-38)30-48/h7-9,12-13,
    15-16,22-23,27,38-40,52H,
    4-6,10-11,14,17-21,24-26,
    28-33H2,1-3H3,(H,49,55)(H
    ,50,54)/t38?,39?,40?,48-;
    IJAYHYHHCUGBHR-JBJVHCDMSA-N    		 Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n
    3Cc4ccccc4)CCCCCCCNC(=O)COCCOCCNC(=O)CC5
    6CC7CC(C5)CC(C7)C6)C; Cc1cc(C)c(c(C)c1)[
    S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC
    (=O)COCCOCCNC(=O)CC56CC7CC(CC(C7)C5)C6)n
    c3c2    		 2-(1-adamantyl)-~{N}-[2-[2-[2-oxidanylidene-2-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptylamino]ethoxy]ethoxy]ethyl]ethanamide
    13585
    A1IHB    		 1 C42 H54 N4 O3 S InChI=1S/C42H54N4O3S/c1-2
    9-18-30(2)41(31(3)19-29)5
    0(48,49)45-36-15-16-38-37
    (23-36)44-39(46(38)28-32-
    12-8-7-9-13-32)14-10-5-4-
    6-11-17-43-40(47)27-42-24
    -33-20-34(25-42)22-35(21-
    33)26-42/h7-9,12-13,15-16
    ,18-19,23,33-35,45H,4-6,1
    0-11,14,17,20-22,24-28H2,
    1-3H3,(H,43,47)/t33?,34?,
    35?,42-;
    ICJUXBWVXRFIBW-UGDOBHGRSA-N    		 Cc1cc(c(c(c1)C)S(=O)(=O)Nc2ccc3c(c2)nc(n
    3Cc4ccccc4)CCCCCCCNC(=O)CC56CC7CC(C5)CC(
    C7)C6)C; Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2
    ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)CC56CC7CC
    (CC(C7)C5)C6)nc3c2    		 2-(1-adamantyl)-~{N}-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]ethanamide
    13586
    A1IHH    		 2 C21 H17 N3 O2 InChI=1S/C21H17N3O2/c25-2
    1(19-15-22-20-8-4-5-13-24
    (19)20)23-14-16-9-11-18(1
    2-10-16)26-17-6-2-1-3-7-1
    7/h1-13,15H,14H2,(H,23,25
    );
    KREXXCYAXOASHX-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2)CNC(=O)c3cnc4n3cccc
    4; O=C(NCc1ccc(Oc2ccccc2)cc1)c3cnc4ccccn
    34    		 ~{N}-[(4-phenoxyphenyl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
    13587
    A1IHI    		 0 C8 H19 N O InChI=1S/C8H19NO/c9-7-5-3
    -1-2-4-6-8-10/h10H,1-9H2;
    WDCOJSGXSPGNFK-UHFFFAOYSA-N    		 NCCCCCCCCO; C(CCCCO)CCCN 8-azanyloctan-1-ol
    13588
    A1IHK    		 4 C13 H14 N2 InChI=1S/C13H14N2/c14-12-
    5-1-10(2-6-12)9-11-3-7-13
    (15)8-4-11/h1-8H,9,14-15H
    2;
    YBRVSVVVWCFQMG-UHFFFAOYSA-N    		 c1cc(ccc1Cc2ccc(cc2)N)N; Nc1ccc(Cc2ccc(N
    )cc2)cc1    		 4-[(4-aminophenyl)methyl]aniline
    13589
    A1IHR    		 2 C34 H43 Cl N4 O7 InChI=1S/C34H43ClN4O7/c1-
    20(29-30(46-29)22-9-6-5-7
    -10-22)26-11-8-12-28(40)3
    8-25(18-21-13-14-27(44-4)
    23(35)17-21)31(41)37-19-3
    4(2,3)33(43)39-24(15-16-3
    6)32(42)45-26/h5-10,12-14
    ,17,20,24-26,29-30H,11,15
    -16,18-19,36H2,1-4H3,(H,3
    7,41)(H,38,40)(H,39,43)/b
    12-8+/t20-,24-,25+,26-,29
    +,30+/m0/s1;
    MSHHVMADHYNOPF-YKWMBZHHSA-N    		 C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)N
    CC(C(=O)N[C@H](C(=O)O1)CCN)(C)C)Cc2ccc(c
    (c2)Cl)OC)[C@@H]3[C@H](O3)c4ccccc4; CC(C
    1CC=CC(=O)NC(C(=O)NCC(C(=O)NC(C(=O)O1)CC
    N)(C)C)Cc2ccc(c(c2)Cl)OC)C3C(O3)c4ccccc4
    ; COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH
    ](CCN)NC(=O)C(C)(C)CNC2=O)[CH](C)[CH]3O[
    CH]3c4ccccc4)cc1Cl; COc1ccc(C[C@H]2NC(=O
    )\C=C\C[C@H](OC(=O)[C@H](CCN)NC(=O)C(C)(
    C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4)
    cc1Cl    		 cryptophycin-uD[Dab];
    (3S,10R,13E,16S)-3-(2-azanylethyl)-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone
    13590
    A1IHW    		 1 C19 H20 N4 O6 Ru2 InChI=1S/C15H10N4.2C2H4O2
    .2H2O.2Ru/c16-9-12-1-5-14
    (6-2-12)18-11-19-15-7-3-1
    3(10-17)4-8-15;2*1-2(3)4;
    ;;;/h1-8H,11H2;2*2H,1H3;2
    *1H2;;/q3*-2;;;2*+4/p-2;
    RVPMMJARIZYFTQ-UHFFFAOYSA-L    		 C[C@H]1O[Ru]2(O)O[C@@H](C)O[Ru](O)(O1)N(
    CN2c3ccc(cc3)C#N)c4ccc(cc4)C#N; CC1O[Ru]
    23(N(CN([Ru]2(O1)(OC(O3)C)O)c4ccc(cc4)C#
    N)c5ccc(cc5)C#N)O; C[CH]1O[Ru]2(O)O[CH](
    C)O[Ru](O)(O1)N(CN2c3ccc(cc3)C#N)c4ccc(c
    c4)C#N    		 4-[11-(4-cyanophenyl)-1,5-bis($l^{1}-oxidanyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{5},5$l^{5}-diruthenatricyclo[3.3.3.0^{1,5}]undecan-9-yl]benzenecarbonitrile
    13591
    A1II2    		 2 C13 H14 Br N3 InChI=1S/C13H14BrN3/c14-1
    2-5-11(8-17-9-12)7-16-6-1
    0-1-3-13(15)4-2-10/h1-5,8
    -9,16H,6-7,15H2;
    XYXFWJIPNFLQRI-UHFFFAOYSA-N    		 c1cc(ccc1CNCc2cc(cnc2)Br)N; Nc1ccc(CNCc2
    cncc(Br)c2)cc1    		 4-[[(5-bromanylpyridin-3-yl)methylamino]methyl]aniline
    13592
    A1II3    		 2 C13 H13 Br N2 O InChI=1S/C13H13BrN2O/c14-
    12-4-11(6-15-8-12)7-16-13
    -3-1-2-10(5-13)9-17/h1-6,
    8,16-17H,7,9H2;
    ZSRUKYFBDGVFQS-UHFFFAOYSA-N    		 c1cc(cc(c1)NCc2cc(cnc2)Br)CO; OCc1cccc(N
    Cc2cncc(Br)c2)c1    		 [3-[(5-bromanylpyridin-3-yl)methylamino]phenyl]methanol
    13593
    A1II9    		 5 C30 H41 N16 O24 P5 InChI=1S/C30H41N16O24P5/c
    31-22-13-25(37-4-34-22)44
    (7-40-13)28-17(48)16(47)1
    0(65-28)1-62-73(56,57)68-
    20-11(66-29(18(20)49)45-8
    -41-14-23(32)35-5-38-26(1
    4)45)2-63-74(58,59)69-21-
    12(3-64-75(60,61)70-72(54
    ,55)43-71(51,52)53)67-30(
    19(21)50)46-9-42-15-24(33
    )36-6-39-27(15)46/h4-12,1
    6-21,28-30,47-50H,1-3H2,(
    H,56,57)(H,58,59)(H,60,61
    )(H2,31,34,37)(H2,32,35,3
    8)(H2,33,36,39)(H4,43,51,
    52,53,54,55)/t10-,11-,12-
    ,16-,17-,18-,19-,20-,21-,
    28-,29-,30-/m1/s1;
    QMYRDONPMXTONA-UQTMIEBXSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    C4C(OC(C4O)n5cnc6c5ncnc6N)COP(=O)(O)OC7C
    (OC(C7O)n8cnc9c8ncnc9N)COP(=O)(O)OP(=O)(
    NP(=O)(O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)[C
    @H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C
    @@H]4[C@H](O[C@H]([C@@H]4O)n5cnc6c5ncnc6
    N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7
    O)n8cnc9c8ncnc9N)COP(=O)(O)OP(=O)(NP(=O)
    (O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH]
    (CO[P](O)(=O)O[CH]4[CH](O)[CH](O[CH]4CO[
    P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O
    )(=O)O[P](O)(=O)N[P](O)(O)=O)n6cnc7c(N)n
    cnc67)n8cnc9c(N)ncnc89)[CH](O)[CH]3O; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)
    O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(
    =O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](
    O)(=O)O[P](O)(=O)N[P](O)(O)=O)n6cnc7c(N)
    ncnc67)n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O    		 adenosine-5'-[(beta,gamma)-imido]triphosphate-adenosine-monophosphate-adenosine-monophosphate;
    [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid;
    pNppA3
    13594
    A1IID    		 0 C9 H11 N O2 S InChI=1S/C9H11NO2S/c10-8(
    9(11)12)5-6-1-3-7(13)4-2-
    6/h1-4,8,13H,5,10H2,(H,11
    ,12)/t8-/m0/s1;
    DKZIJCYVZNQMAU-QMMMGPOBSA-N    		 c1cc(ccc1C[C@@H](C(=O)O)N)S; N[CH](Cc1cc
    c(S)cc1)C(O)=O; c1cc(ccc1CC(C(=O)O)N)S;
    N[C@@H](Cc1ccc(S)cc1)C(O)=O    		 4-mercaptophenyl-alanine;
    (2~{S})-2-azanyl-3-(4-sulfanylphenyl)propanoic acid;
    4-mercaptophenylalanine
    13595
    A1III    		 1 C25 H34 N8 O InChI=1S/C25H34N8O/c1-18(
    33-17-24(28-29-33)20-11-2
    3(30(2)3)15-26-14-20)32-1
    0-8-22(12-25(32)34)31-9-4
    -5-21(16-31)27-13-19-6-7-
    19/h8,10-12,14-15,17-19,2
    1,27H,4-7,9,13,16H2,1-3H3
    /t18-,21-/m1/s1;
    SIMGHJKPZKGPGZ-WIYYLYMNSA-N    		 C[CH](n1cc(nn1)c2cncc(c2)N(C)C)N3C=CC(=C
    C3=O)N4CCC[CH](C4)NCC5CC5; CC(n1cc(nn1)c
    2cc(cnc2)N(C)C)N3C=CC(=CC3=O)N4CCCC(C4)N
    CC5CC5; C[C@@H](n1cc(nn1)c2cncc(c2)N(C)C
    )N3C=CC(=CC3=O)N4CCC[C@H](C4)NCC5CC5; C[
    C@@H](n1cc(nn1)c2cc(cnc2)N(C)C)N3C=CC(=C
    C3=O)N4CCC[C@H](C4)NCC5CC5    		 4-[(3~{R})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-[5-(dimethylamino)pyridin-3-yl]-1,2,3-triazol-1-yl]ethyl]pyridin-2-one
    13596
    A1IIK    		 1 C25 H33 N7 O2 InChI=1S/C25H33N7O2/c1-18
    (32-17-24(28-29-32)20-11-
    23(34-2)15-26-14-20)31-10
    -8-22(12-25(31)33)30-9-4-
    7-21(16-30)27-13-19-5-3-6
    -19/h8,10-12,14-15,17-19,
    21,27H,3-7,9,13,16H2,1-2H
    3/t18-,21-/m1/s1;
    BLQHZTVKQVIIIR-WIYYLYMNSA-N    		 C[C@@H](n1cc(nn1)c2cc(cnc2)OC)N3C=CC(=CC
    3=O)N4CCC[C@H](C4)NCC5CCC5; COc1cncc(c1)
    c2cn(nn2)[C@H](C)N3C=CC(=CC3=O)N4CCC[C@H
    ](C4)NCC5CCC5; CC(n1cc(nn1)c2cc(cnc2)OC)
    N3C=CC(=CC3=O)N4CCCC(C4)NCC5CCC5; COc1cn
    cc(c1)c2cn(nn2)[CH](C)N3C=CC(=CC3=O)N4CC
    C[CH](C4)NCC5CCC5    		 4-[(3~{R})-3-(cyclobutylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-(5-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one
    13597
    A1IIM    		 1 C26 H35 N9 O InChI=1S/C26H35N9O/c1-19(
    35-18-24(30-31-35)23-15-2
    7-16-25(29-23)32-9-2-3-10
    -32)34-12-8-22(13-26(34)3
    6)33-11-4-5-21(17-33)28-1
    4-20-6-7-20/h8,12-13,15-1
    6,18-21,28H,2-7,9-11,14,1
    7H2,1H3/t19-,21-/m1/s1;
    XAKADZHTXYWSEG-TZIWHRDSSA-N    		 CC(n1cc(nn1)c2cncc(n2)N3CCCC3)N4C=CC(=CC
    4=O)N5CCCC(C5)NCC6CC6; C[C@@H](n1cc(nn1)
    c2cncc(n2)N3CCCC3)N4C=CC(=CC4=O)N5CCC[C@
    H](C5)NCC6CC6; C[CH](n1cc(nn1)c2cncc(n2)
    N3CCCC3)N4C=CC(=CC4=O)N5CCC[CH](C5)NCC6C
    C6    		 4-[(3~{R})-3-(cyclopropylmethylamino)piperidin-1-yl]-1-[(1~{R})-1-[4-(6-pyrrolidin-1-ylpyrazin-2-yl)-1,2,3-triazol-1-yl]ethyl]pyridin-2-one
    13598
    A1IIZ    		 1 C23 H27 N9 O7 InChI=1S/C23H27N9O7/c1-2-
    7-26-22(37)15(10-27-17(34
    )12-32-11-14(19(24)35)21(
    36)30-23(32)38)28-16(33)5
    -6-18-29-20(31-39-18)13-4
    -3-8-25-9-13/h3-4,8-9,11,
    15H,2,5-7,10,12H2,1H3,(H2
    ,24,35)(H,26,37)(H,27,34)
    (H,28,33)(H,30,36,38)/t15
    -/m0/s1;
    WGTNFHHLZQGSEM-HNNXBMFYSA-N    		 CCCNC(=O)C(CNC(=O)CN1C=C(C(=O)NC1=O)C(=O
    )N)NC(=O)CCc2nc(no2)c3cccnc3; CCCNC(=O)[
    C@H](CNC(=O)CN1C=C(C(N)=O)C(=O)NC1=O)NC(
    =O)CCc2onc(n2)c3cccnc3; CCCNC(=O)[C@H](C
    NC(=O)CN1C=C(C(=O)NC1=O)C(=O)N)NC(=O)CCc
    2nc(no2)c3cccnc3; CCCNC(=O)[CH](CNC(=O)C
    N1C=C(C(N)=O)C(=O)NC1=O)NC(=O)CCc2onc(n2
    )c3cccnc3    		 2,4-bis(oxidanylidene)-1-[2-oxidanylidene-2-[[(2S)-3-oxidanylidene-3-(propylamino)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propyl]amino]ethyl]pyrimidine-5-carboxamide
    13599
    A1IJ0    		 1 C23 H19 F3 N4 O5 InChI=1S/C23H19F3N4O5/c1-
    12-13(5-4-6-16(12)23(24,2
    5)26)10-30-19(31)15(20(32
    )33)11-29(22(30)35)14-7-8
    -17-18(9-14)28(3)21(34)27
    (17)2/h4-9,11H,10H2,1-3H3
    ,(H,32,33);
    ZIBWMHSPYLALGI-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2cc(ccc12)N3C=C(C(O)=O)C(=O
    )N(Cc4cccc(c4C)C(F)(F)F)C3=O; Cc1c(cccc1
    C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc4c(c3)N
    (C(=O)N4C)C)C(=O)O    		 1-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid
    13600
    A1IJ1    		 1 C28 H25 F N6 O3 InChI=1S/C28H25FN6O3/c1-1
    5(25-22(16-7-9-34(2)10-8-
    16)20-5-3-4-6-21(20)28(37
    )38-25)35-27-23(26(30)31-
    14-32-27)24(33-35)17-11-1
    8(29)13-19(36)12-17/h3-7,
    11-15,36H,8-10H2,1-2H3,(H
    2,30,31,32)/t15-/m0/s1;
    QKJLXHNKHNDHAP-HNNXBMFYSA-N    		 CC(C1=C(c2ccccc2C(=O)O1)C3=CCN(CC3)C)n4c
    5c(c(n4)c6cc(cc(c6)F)O)c(ncn5)N; C[C@H](
    n1nc(c2cc(O)cc(F)c2)c3c(N)ncnc13)C4=C(C5
    =CCN(C)CC5)c6ccccc6C(=O)O4; C[C@@H](C1=C
    (c2ccccc2C(=O)O1)C3=CCN(CC3)C)n4c5c(c(n4
    )c6cc(cc(c6)F)O)c(ncn5)N; C[CH](n1nc(c2c
    c(O)cc(F)c2)c3c(N)ncnc13)C4=C(C5=CCN(C)C
    C5)c6ccccc6C(=O)O4    		 3-[(1S)-1-[4-azanyl-3-(3-fluoranyl-5-oxidanyl-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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