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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
    12201
    9X2    		 1 C26 H33 N7 O3 InChI=1S/C26H33N7O3/c34-2
    4(21-6-3-9-27-21)30-16-17
    -7-12-33(13-8-17)26(36)32
    -23-22(28-10-11-29-23)25(
    35)31-20-14-18-4-1-2-5-19
    (18)15-20/h1-2,4-5,10-11,
    17,20-21,27H,3,6-9,12-16H
    2,(H,30,34)(H,31,35)(H,29
    ,32,36)/t21-/m0/s1;
    QNPSQJVBCHAUGT-NRFANRHFSA-N    		 c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N
    4CCC(CC4)CNC(=O)C5CCCN5; c1ccc2c(c1)CC(C
    2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)CNC(=O
    )[C@@H]5CCCN5; O=C(NCC1CCN(CC1)C(=O)Nc2n
    ccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CCCN5; O=C
    (NCC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4cc
    ccc4C3)[C@@H]5CCCN5    		 ~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[[(2~{S})-pyrrolidin-2-yl]carbonylamino]methyl]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide
    12202
    9X3
    ZINC000020230819    		 1 C13 H20 N2 O InChI=1S/C13H20N2O/c1-14-
    10-12-3-2-4-13(9-12)11-15
    -5-7-16-8-6-15/h2-4,9,14H
    ,5-8,10-11H2,1H3;
    JZMYRFZAMCXUIF-UHFFFAOYSA-N    		 CNCc1cccc(c1)CN2CCOCC2; CNCc1cccc(CN2CCO
    CC2)c1; O2CCN(Cc1cc(ccc1)CNC)CC2    		 N-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine
    12203
    9X4    		 1 C25 H25 N5 O3 InChI=1S/C25H25N5O3/c1-13
    -12-28-24(33-13)25(2,3)8-
    7-14-5-6-17-15-10-16(11-1
    5)30-20(23(32)27-4)19(21(
    26)31)29-22(30)18(17)9-14
    /h5-6,9,12,15-16H,10-11H2
    ,1-4H3,(H2,26,31)(H,27,32
    )/t15-,16+;
    BVQAJAHFWBYNPF-IYBDPMFKSA-N    		 Cc1cnc(o1)C(C)(C)C#Cc2ccc3c(c2)-c4nc(c(n
    4C5CC3C5)C(=O)NC)C(=O)N; CNC(=O)c1n2C3CC
    (C3)c4ccc(cc4c2nc1C(N)=O)C#CC(C)(C)c5oc(
    C)cn5; c5c2c(c1nc(C(=O)N)c(n1C3CC2C3)C(N
    C)=O)cc(C#CC(c4oc(cn4)C)(C)C)c5    		 (5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
    12204
    9X5    		 1 C15 H13 N InChI=1S/C15H13N/c1-11-13
    -7-4-5-9-15(13)14-8-3-2-6
    -12(14)10-16-11/h2-9H,10H
    2,1H3;
    SXTIUHLTWSXWRK-UHFFFAOYSA-N    		 CC1=NCc2ccccc2c3ccccc13; CC1=NCc2ccccc2-
    c3c1cccc3    		 5-methyl-7~{H}-benzo[d][2]benzazepine
    12205
    9X6
    CHEMBL1570500
    ZINC000001646642    		 1 C4 H6 O4 S InChI=1S/C4H6O4S/c5-3(6)1
    -9-2-4(7)8/h1-2H2,(H,5,6)
    (H,7,8);
    UVZICZIVKIMRNE-UHFFFAOYSA-N    		 C(C(=O)O)SCC(=O)O; O=C(O)CSCC(=O)O; OC(=
    O)CSCC(O)=O    		 thiodiglycolic acid;
    2-(2-hydroxy-2-oxoethylsulfanyl)ethanoic acid
    12206
    9X7
    CHEMBL173373
    DB05869
    ZINC000001679741    		 20 C5 H8 O3 InChI=1S/C5H8O3/c1-3-8-5(
    7)4(2)6/h3H2,1-2H3;
    XXRCUYVCPSWGCC-UHFFFAOYSA-N    		 CCOC(=O)C(C)=O; CCOC(=O)C(=O)C ethyl 2-oxopropanoate
    12207
    9X8    		 1 C17 H25 N5 O14 P2 S InChI=1S/C17H25N5O14P2S/c
    1-6(39)33-13-11(24)8(35-1
    7(13)26)3-32-38(29,30)36-
    37(27,28)31-2-7-10(23)12(
    25)16(34-7)22-5-21-9-14(1
    8)19-4-20-15(9)22/h4-5,7-
    8,10-13,16-17,23-26H,2-3H
    2,1H3,(H,27,28)(H,29,30)(
    H2,18,19,20)/t7-,8-,10-,1
    1-,12-,13-,16-,17+/m1/s1;
    KCGNVGFYYIVLLI-DLFWLGJNSA-N    		 CC(=S)O[C@@H]1[C@@H]([C@H](O[C@@H]1O)COP
    (=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@
    @H](O2)n3cnc4c3ncnc4N)O)O)O; CC(=S)O[CH]
    1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)OC[
    CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
    )[CH]1O; CC(=S)OC1C(C(OC1O)COP(=O)(O)OP(
    =O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O;
    CC(=S)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=
    O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@
    H]2O)n3cnc4c(N)ncnc34)[C@H]1O    		 thioacetyl-ADP-ribose
    12208
    9X9
    CHEMBL4513418    		 1 C11 H13 N9 O2 InChI=1S/C11H13N9O2/c1-22
    -11-16-2-4(3-17-11)5-7(12
    )19-8(13)6(18-5)9(21)20-1
    0(14)15/h2-3H,1H3,(H4,12,
    13,19)(H4,14,15,20,21);
    XFGYFQDKMRBURI-UHFFFAOYSA-N    		 COc1ncc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N;
    COc1ncc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N
    ; [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc
    2)OC)N)N    		 3,5-bis(azanyl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
    12209
    9XA
    CHEMBL4162788    		 16 C23 H31 Cl N6 O3 S InChI=1S/C23H31ClN6O3S/c1
    -23(2,3)34(31,32)19-15-30
    -17(16-11-20(24)27-21(25)
    12-16)14-26-22(30)13-18(1
    9)33-10-9-29-7-5-28(4)6-8
    -29/h11-15H,5-10H2,1-4H3,
    (H2,25,27);
    PIIVPMZRLRQOTG-UHFFFAOYSA-N    		 CC(C)(C)S(=O)(=O)c1cn2c(cc1OCCN3CCN(CC3)
    C)ncc2c4cc(nc(c4)Cl)N; c14n(cc(c(c1)OCCN
    2CCN(CC2)C)S(C(C)(C)C)(=O)=O)c(c3cc(N)nc
    (c3)Cl)cn4; CN1CCN(CCOc2cc3ncc(n3cc2[S](
    =O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)CC1    		 4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine
    12210
    9XB
    ZINC000255193423    		 1 C35 H61 N O7 InChI=1S/C35H61NO7/c1-9-1
    1-25(36(7)8)19-27-13-15-2
    9(39-27)21(3)33-22(4)30-1
    7-18-32(42-30)24(6)34(37)
    41-26(12-10-2)20-28-14-16
    -31(40-28)23(5)35(38)43-3
    3/h21-33H,9-20H2,1-8H3/t2
    1-,22-,23+,24-,25-,26+,27
    +,28+,29-,30+,31-,32-,33+
    /m1/s1;
    AHOIPAFUOXGGQB-IKNPUDIKSA-N    		 CCC[CH]1C[CH]2CC[CH](O2)[CH](C)C(=O)O[CH
    ]([CH](C)[CH]3CC[CH](C[CH](CCC)N(C)C)O3)
    [CH](C)[CH]4CC[CH](O4)[CH](C)C(=O)O1; CC
    C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C(=O)O
    [C@H]([C@@H]([C@@H]3CC[C@@H](O3)[C@H](C(
    =O)O1)C)C)[C@H](C)[C@H]4CC[C@H](O4)C[C@@
    H](CCC)N(C)C)C; CCC[C@H]1C[C@@H]2CC[C@@H
    ](O2)[C@H](C)C(=O)O[C@@H]([C@H](C)[C@H]3
    CC[C@@H](C[C@@H](CCC)N(C)C)O3)[C@H](C)[C
    @@H]4CC[C@@H](O4)[C@@H](C)C(=O)O1; CCCC1
    CC2CCC(O2)C(C(=O)OC(C(C3CCC(O3)C(C(=O)O1
    )C)C)C(C)C4CCC(O4)CC(CCC)N(C)C)C    		 Pamamycin 607
    12211
    9XC
    CHEMBL4456193    		 1 C12 H15 N9 O3 InChI=1S/C12H15N9O3/c1-23
    -10-4(3-17-12(21-10)24-2)
    5-7(13)19-8(14)6(18-5)9(2
    2)20-11(15)16/h3H,1-2H3,(
    H4,13,14,19)(H4,15,16,20,
    22);
    CDFUEJXDMOJTBY-UHFFFAOYSA-N    		 [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2O
    C)OC)N)N; COc1ncc(c(OC)n1)c2nc(c(N)nc2N)
    C(=O)NC(N)=N; COc1c(cnc(n1)OC)c2c(nc(c(n
    2)C(=O)NC(=N)N)N)N    		 3,5-bis(azanyl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
    12212
    9XE
    CHEMBL3741741
    ZINC000146824773    		 1 C23 H17 F3 N2 O3 InChI=1S/C23H17F3N2O3/c1-
    13-21(28-20-10-18(30-2)7-
    8-19(20)22(13)29)16-9-15(
    11-27-12-16)14-3-5-17(6-4
    -14)31-23(24,25)26/h3-12H
    ,1-2H3,(H,28,29);
    ZZCQNODHORIHJA-UHFFFAOYSA-N    		 CC1=C(Nc2cc(ccc2C1=O)OC)c3cc(cnc3)c4ccc(
    cc4)OC(F)(F)F; COc1ccc2c(NC(=C(C)C2=O)c3
    cncc(c3)c4ccc(OC(F)(F)F)cc4)c1    		 7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one
    12213
    9XF
    CHEMBL4473654    		 1 C14 H13 N7 O2 InChI=1S/C14H13N7O2/c15-1
    1-9(8-5-6-3-1-2-4-7(6)23-
    8)19-10(12(16)20-11)13(22
    )21-14(17)18/h1-5H,(H4,15
    ,16,20)(H4,17,18,21,22);
    ZKLNPUKNSARQMG-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(o2)c3c(nc(c(n3)C(=O)NC(=N)
    N)N)N; NC(=N)NC(=O)c1nc(c(N)nc1N)c2oc3cc
    ccc3c2; [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2
    cc3ccccc3o2)N)N    		 3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-carboxamide
    12214
    9XG
    CHEMBL1339734
    ZINC000002039769    		 2 C13 H13 N InChI=1S/C13H13N/c1-11-6-
    5-9-13(10-11)14-12-7-3-2-
    4-8-12/h2-10,14H,1H3;
    TWPMMLHBHPYSMT-UHFFFAOYSA-N    		 Cc1cccc(c1)Nc2ccccc2; Cc1cccc(Nc2ccccc2)
    c1    		 3-methyl-N-phenylaniline
    12215
    9XH
    CHEMBL1814633
    ZINC000014949370    		 7 C29 H30 F2 N4 O2 InChI=1S/C29H30F2N4O2/c30
    -24-9-5-20(6-10-24)28(21-
    7-11-25(31)12-8-21)34-15-
    13-33(14-16-34)27(36)17-2
    6(32)29(37)35-18-22-3-1-2
    -4-23(22)19-35/h1-12,26,2
    8H,13-19,32H2/t26-/m0/s1;
    ZKIQFLSGMMYCGS-SANMLTNESA-N    		 N[CH](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3cc
    c(F)cc3)C(=O)N4Cc5ccccc5C4; N[C@@H](CC(=
    O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(
    =O)N4Cc5ccccc5C4; c1ccc2c(c1)CN(C2)C(=O)
    C(CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc
    5)F)N; c1ccc2c(c1)CN(C2)C(=O)[C@H](CC(=O
    )N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N    		 (2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione
    12216
    9XI    		 1 C23 H20 N2 O5 InChI=1S/C23H20N2O5/c1-13
    -15(21(28)20-17(26)9-6-10
    -18(20)27)11-12-16-19(13)
    22(29)25(23(30)24(16)2)14
    -7-4-3-5-8-14/h3-5,7-8,11
    -12,26H,6,9-10H2,1-2H3;
    WMCOSXYONDITDX-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3ccccc3)C(=O
    )C4=C(CCCC4=O)O; CN1C(=O)N(C(=O)c2c(C)c(
    ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
    12217
    9XJ
    CHEMBL4093769    		 1 C17 H19 Cl N6 O InChI=1S/C17H19ClN6O/c18-
    12-2-1-3-13(8-12)25-17-14
    -15(19)21-10-22-16(14)24(
    23-17)9-11-4-6-20-7-5-11/
    h1-3,8,10-11,20H,4-7,9H2,
    (H2,19,21,22);
    HYRFAZNYCCTVKT-UHFFFAOYSA-N    		 C1C(CCNC1)Cn2nc(c3c2ncnc3N)Oc4cccc(c4)Cl
    ; Nc1ncnc2n(CC3CCNCC3)nc(Oc4cccc(Cl)c4)c
    12; c1cc(cc(c1)Cl)Oc2c3c(ncnc3n(n2)CC4CC
    NCC4)N    		 3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    12218
    9XK
    CHEMBL1257064
    ZINC000002719689    		 5 C22 H18 N4 O2 S3 InChI=1S/C22H18N4O2S3/c1-
    13-7-8-15-17(11-13)31-21(
    23-15)25-18(27)12-30-22-2
    4-16-9-10-29-19(16)20(28)
    26(22)14-5-3-2-4-6-14/h2-
    8,11H,9-10,12H2,1H3,(H,23
    ,25,27);
    WRKPZSMRWPJJDH-UHFFFAOYSA-N    		 Cc1ccc2nc(NC(=O)CSC3=NC4=C(SCC4)C(=O)N3c
    5ccccc5)sc2c1; Cc1ccc2c(c1)sc(n2)NC(=O)C
    SC3=NC4=C(C(=O)N3c5ccccc5)SCC4    		 ~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide
    12219
    9XL    		 4 C26 H29 Cl N6 O5 InChI=1S/C26H29ClN6O5/c27
    -23-18-6-10-33(25(18)31-1
    4-30-23)20-12-17(21(34)22
    (20)35)13-32(9-7-19(28)26
    (37)38)8-2-4-15-3-1-5-16(
    11-15)24(29)36/h1,3,5-6,1
    0-11,14,17,19-22,34-35H,7
    -9,12-13,28H2,(H2,29,36)(
    H,37,38)/t17-,19+,20-,21-
    ,22+/m1/s1;
    JIYDUPLVTSNGNC-BLCKVISQSA-N    		 c1cc(cc(c1)C(=O)N)C#CCN(CCC(C(=O)O)N)CC2
    CC(C(C2O)O)n3ccc4c3ncnc4Cl; NC(=O)c1cccc
    (c1)C#CCN(CCC(N)C(=O)O)CC1CC(C(O)C1O)n1c
    cc2c1ncnc2Cl; c1cc(cc(c1)C(=O)N)C#CCN(CC
    [C@@H](C(=O)O)N)C[C@H]2C[C@H]([C@@H]([C@
    @H]2O)O)n3ccc4c3ncnc4Cl; N[CH](CCN(CC#Cc
    1cccc(c1)C(N)=O)C[CH]2C[CH]([CH](O)[CH]2
    O)n3ccc4c(Cl)ncnc34)C(O)=O; N[C@@H](CCN(
    CC#Cc1cccc(c1)C(N)=O)C[C@H]2C[C@H]([C@H]
    (O)[C@@H]2O)n3ccc4c(Cl)ncnc34)C(O)=O    		 (2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid
    12220
    9XM    		 3 C36 H38 Br Cl N10 O8 S InChI=1S/C36H38BrClN10O8S
    /c37-26-18-28-25(17-27(26
    )38)34(51)47(20-42-28)19-
    24(49)16-29-30(6-3-7-39-2
    9)56-36(53)45-57(54,55)48
    -12-10-46(11-13-48)35(52)
    44-32-31(40-8-9-41-32)33(
    50)43-23-14-21-4-1-2-5-22
    (21)15-23/h1-2,4-5,8-9,17
    -18,20,23,29-30,39H,3,6-7
    ,10-16,19H2,(H,43,50)(H,4
    5,53)(H,41,44,52)/t29-,30
    +/m1/s1;
    LACGGYFSTYXEOM-IHLOFXLRSA-N    		 c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N
    4CCN(CC4)S(=O)(=O)NC(=O)O[C@H]5CCCN[C@@H
    ]5CC(=O)CN6C=Nc7cc(c(cc7C6=O)Cl)Br; c1cc
    c2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCN
    (CC4)S(=O)(=O)NC(=O)OC5CCCNC5CC(=O)CN6C=
    Nc7cc(c(cc7C6=O)Cl)Br; Clc1cc2C(=O)N(CC(
    =O)C[CH]3NCCC[CH]3OC(=O)N[S](=O)(=O)N4CC
    N(CC4)C(=O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)
    C=Nc2cc1Br; Clc1cc2C(=O)N(CC(=O)C[C@H]3N
    CCC[C@@H]3OC(=O)N[S](=O)(=O)N4CCN(CC4)C(
    =O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)C=Nc2cc1
    Br    		 [(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbamate
    12221
    9XN    		 1 H4 N O2 P S InChI=1S/H4NO2PS/c1-4(2,3
    )5/h(H4,1,2,3,5);
    RJBIAAZJODIFHR-UHFFFAOYSA-N    		 N[P](O)(O)=S; NP(=S)(O)O Phosphoramidothioic O,O-acid
    12222
    9XO    		 1 C28 H31 F N10 InChI=1S/C28H31FN10/c1-28
    (35(2)3,22-5-7-24(29)8-6-
    22)23-15-30-27(31-16-23)3
    8-11-9-37(10-12-38)26-25-
    13-20(18-39(25)34-19-32-2
    6)21-14-33-36(4)17-21/h5-
    8,13-19H,9-12H2,1-4H3/t28
    -/m0/s1;
    UDARLCIFKQITPT-NDEPHWFRSA-N    		 CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5
    cc(cn5ncn4)c6cnn(c6)C)N(C)C; C[C@](c1ccc
    (cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5nc
    n4)c6cnn(c6)C)N(C)C; CN(C)[C](C)(c1ccc(F
    )cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)
    c6cnn(C)c6; CN(C)[C@@](C)(c1ccc(F)cc1)c2
    cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C
    )c6    		 (1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
    12223
    9XP
    CHEMBL4086945    		 1 C15 H17 Cl N6 InChI=1S/C15H17ClN6/c1-15
    (2,3)22-14-11(12(17)18-8-
    19-14)13(21-22)20-10-6-4-
    5-9(16)7-10/h4-8H,1-3H3,(
    H,20,21)(H2,17,18,19);
    GOBSWYSUEYZTQX-UHFFFAOYSA-N    		 CC(C)(C)n1c2c(c(ncn2)N)c(n1)Nc3cccc(c3)C
    l; C(n2nc(c1c2ncnc1N)Nc3cccc(Cl)c3)(C)(C
    )C; CC(C)(C)n1nc(Nc2cccc(Cl)c2)c3c(N)ncn
    c13    		 1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
    12224
    9XQ    		 0 C8 H10 N3 O2 InChI=1S/C8H9N3O2/c9-8(10
    )11-6-3-1-2-5(4-6)7(12)13
    /h1-4H,(H,12,13)(H4,9,10,
    11)/p+1;
    STUCMBRFCQKITK-UHFFFAOYSA-O    		 NC(=[NH2+])Nc1cccc(c1)C(O)=O; c1cc(cc(c1
    )NC(=[NH2+])N)C(=O)O    		 [azanyl-[(3-carboxyphenyl)amino]methylidene]azanium
    12225
    9XR    		 4 C22 H29 N7 O14 P2 InChI=1S/C22H29N7O14P2/c2
    3-18-13-20(26-7-25-18)29(
    8-27-13)22-17(33)15(31)12
    (42-22)6-40-45(37,38)43-4
    4(35,36)39-5-11-14(30)16(
    32)21(41-11)28-10-3-1-2-9
    (4-10)19(24)34/h1-4,7-8,1
    1-12,14-17,21-22,28,30-33
    H,5-6H2,(H2,24,34)(H,35,3
    6)(H,37,38)(H2,23,25,26)/
    t11-,12-,14-,15-,16-,17-,
    21+,22-/m1/s1;
    OJEGJAIQKNCBOQ-ZLPBMXMUSA-N    		 NC(=O)c1cccc(N[C@H]2O[C@H](CO[P](O)(=O)O
    [P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3
    O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)c1;
    NC(=O)c1cccc(N[CH]2O[CH](CO[P](O)(=O)O[P
    ](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc
    5c(N)ncnc45)[CH](O)[CH]2O)c1; c1cc(cc(c1
    )NC2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(
    C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N; c1cc
    (cc(c1)N[C@@H]2[C@@H]([C@@H]([C@H](O2)CO
    P(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C
    @@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N; N
    C(=O)c1cc(ccc1)NC1OC(COP(=O)(O)OP(=O)(O)
    OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylanilino)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
    12226
    9XS    		 1 C22 H27 N3 O8 S InChI=1S/C22H27N3O8S/c1-9
    -16(15(10(2)26)21(30)31)2
    5-17(22(32)33)18(9)34-13-
    7-14(23-8-13)19(27)24-12-
    5-3-4-11(6-12)20(28)29/h3
    -6,9-10,13-16,18,23,26H,7
    -8H2,1-2H3,(H,24,27)(H,28
    ,29)(H,30,31)(H,32,33)/t9
    -,10-,13+,14+,15-,16-,18+
    /m1/s1;
    MLCVCXYVRPDWBV-UIRAGYLNSA-N    		 C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH](
    C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O)
    C(O)=O; C[C@H]1[C@@H](C(=N[C@H]1[C@@H]([
    C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC
    2)C(=O)Nc3cccc(c3)C(=O)O; CC1C(C(=NC1C(C
    (C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)Nc3ccc
    c(c3)C(=O)O; C[C@@H](O)[C@H]([C@@H]1N=C(
    [C@@H](S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(
    c3)C(O)=O)[C@@H]1C)C(O)=O)C(O)=O    		 (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
    12227
    9XT
    CHEMBL447664
    DB06625
    ZINC000040863182    		 1 C16 H15 N7 O InChI=1S/C16H15N7O/c1-9-7
    -10(4-5-11(9)17)8-23-15-1
    4(21-22-23)13(19-16(18)20
    -15)12-3-2-6-24-12/h2-7H,
    8,17H2,1H3,(H2,18,19,20);
    HQSBCDPYXDGTCL-UHFFFAOYSA-N    		 Cc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2
    ; Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N    		 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
    12228
    9XU    		 1 C24 H22 N2 O5 InChI=1S/C24H22N2O5/c1-14
    -16(22(29)21-18(27)9-6-10
    -19(21)28)11-12-17-20(14)
    23(30)26(24(31)25(17)2)13
    -15-7-4-3-5-8-15/h3-5,7-8
    ,11-12,27H,6,9-10,13H2,1-
    2H3;
    WOMKWUPMJGUMOM-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccccc3)C(=
    O)C4=C(CCCC4=O)O; CN1C(=O)N(Cc2ccccc2)C(
    =O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
    12229
    9XV
    CHEMBL2324597
    ZINC000095583191    		 1 C16 H18 Cl N5 InChI=1S/C16H18ClN5/c1-16
    (2,3)22-15-13(14(18)19-9-
    20-15)12(21-22)8-10-5-4-6
    -11(17)7-10/h4-7,9H,8H2,1
    -3H3,(H2,18,19,20);
    VYDBKDXQXXHCLQ-UHFFFAOYSA-N    		 c1(ncnc2c1c(nn2C(C)(C)C)Cc3cc(Cl)ccc3)N;
    CC(C)(C)n1nc(Cc2cccc(Cl)c2)c3c(N)ncnc13
    ; CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Cl)c(ncn
    2)N    		 1-tert-butyl-3-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    12230
    9XW
    CHEMBL2105747
    DB12203
    ZINC000013986943    		 1 C19 H26 N4 O4 S InChI=1S/C19H26N4O4S/c1-1
    9(25)5-7-23(8-6-19)18(24)
    21-17-20-15-14(26-2)4-3-1
    3(16(15)28-17)22-9-11-27-
    12-10-22/h3-4,25H,5-12H2,
    1-2H3,(H,20,21,24);
    XNBRWUQWSKXMPW-UHFFFAOYSA-N    		 CC1(CCN(CC1)C(=O)Nc2nc3c(ccc(c3s2)N4CCOC
    C4)OC)O; COc1ccc(N2CCOCC2)c3sc(NC(=O)N4C
    CC(C)(O)CC4)nc13    		 ~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
    12231
    9XX    		 30 C38 H74 O4 InChI=1S/C38H74O4/c1-5-7-
    9-11-13-14-15-16-17-18-19
    -24-28-32-37(39)41-34-36(
    4)42-38(40)33-29-25-21-20
    -23-27-31-35(3)30-26-22-1
    2-10-8-6-2/h35-36H,5-34H2
    ,1-4H3/t35-,36-/m0/s1;
    LWLNRPPCJIGPLI-ZPGRZCPFSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCC
    CCC[CH](C)CCCCCCCC; CCCCCCCCCCCCCCCC(=O)
    OCC(C)OC(=O)CCCCCCCCC(C)CCCCCCCC; CCCCCC
    CCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCC[C
    @@H](C)CCCCCCCC; C(CCC(OC(COC(CCCCCCCCCC
    CCCCC)=O)C)=O)CCCCCC(CCCCCCCC)C    		 (2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate;
    (S)-1-(palmitoyloxy)propan-2-yl (S)-10-methyloctadecanoate
    12232
    9XY
    CHEMBL1093458
    ZINC000022056306    		 4 C25 H27 N O2 InChI=1S/C25H27NO2/c1-3-2
    4(19-7-5-4-6-8-19)25(20-9
    -13-22(27)14-10-20)21-11-
    15-23(16-12-21)28-18-17-2
    6-2/h4-16,26-27H,3,17-18H
    2,1-2H3/b25-24-;
    MHJBZVSGOZTKRH-IZHYLOQSSA-N    		 CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCNC)/c
    3ccccc3; CNCCOc1ccc(cc1)\C(=C(\CC)c2cccc
    c2)c3ccc(cc3)O; CCC(c1ccccc1)=C(c2ccc(O)
    cc2)c3ccc(OCCNC)cc3; CC/C(c1ccccc1)=C(c2
    ccc(O)cc2)/c3ccc(OCCNC)cc3; CCC(=C(c1ccc
    (cc1)O)c2ccc(cc2)OCCNC)c3ccccc3    		 Endoxifen;
    4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
    12233
    9XZ
    CHEMBL4588560
    ZINC000230472775    		 1 C11 H10 N6 S InChI=1S/C11H10N6S/c1-17-
    15-11(14-16-17)9-4-8(5-13
    -10(9)12)7-2-3-18-6-7/h2-
    6H,1H3,(H2,12,13);
    SYTWVNLAKXLKOD-UHFFFAOYSA-N    		 Cn1nc(nn1)c2cc(cnc2N)c3ccsc3; Cn1nnc(n1)
    c2cc(cnc2N)c3cscc3    		 3-(2-methyltetrazol-5-yl)-5-(3-thienyl)pyridin-2-amine
    12234
    9Y0
    ZINC000032838054    		 76 C39 H76 N O8 P InChI=1S/C39H76NO8P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    1-23-25-27-29-31-38(41)45
    -35-37(36-47-49(43,44)46-
    34-33-40)48-39(42)32-30-2
    8-26-24-22-19-16-14-12-10
    -8-6-4-2/h17-18,37H,3-16,
    19-36,40H2,1-2H3,(H,43,44
    )/b18-17-/t37-/m1/s1;
    DVXMEPWDARXHCX-OTMQOFQLSA-N    		 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC
    C\C=C/CCCCCCCC)CO[P](O)(=O)OCCN; CCCCCCC
    CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C
    CCCCCCC)COP(=O)(O)OCCN; NCCOP(=O)(O)OCC(
    COC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(CCC
    CCCCCCCCCCCC)=O; CCCCCCCCCCCCCCCC(=O)OC(
    COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN
    ; CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCC
    CCC=CCCCCCCCC)CO[P](O)(=O)OCCN    		 (2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate
    12235
    9Y1
    CHEMBL4080650    		 6 C14 H7 F4 N3 O2 S InChI=1S/C14H7F4N3O2S/c15
    -8-3-1-7(2-4-8)9-5-11(14(
    16,17)18)21(20-9)13-19-10
    (6-24-13)12(22)23/h1-6H,(
    H,22,23);
    QJOXPOLQKMNMLN-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(n(n2)c3nc(cs3)C(=O)O)C(F)(
    F)F)F; OC(=O)c1csc(n1)n2nc(cc2C(F)(F)F)c
    3ccc(F)cc3; c3(F)ccc(c2nn(c1nc(cs1)C(O)=
    O)c(C(F)(F)F)c2)cc3    		 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
    12236
    9Y2
    CHEMBL1671936
    ZINC000035308313    		 2 C16 H17 F2 N3 O2 S InChI=1S/C16H17F2N3O2S/c1
    -16(2,3)8-12(22)20-13-10(
    17)6-9(7-11(13)18)14(23)2
    1-15-19-4-5-24-15/h4-7H,8
    H2,1-3H3,(H,20,22)(H,19,2
    1,23);
    KEUJAGGJGBWRFC-UHFFFAOYSA-N    		 CC(C)(C)CC(=O)Nc1c(cc(cc1F)C(=O)Nc2nccs2
    )F; CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc
    2sccn2    		 4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
    12237
    9Y3
    CHEMBL2289233
    ZINC000013523661    		 1 C9 H8 O InChI=1S/C9H8O/c10-8-4-7-
    9-5-2-1-3-6-9/h1-8H/b7-4-;
    KJPRLNWUNMBNBZ-DAXSKMNVSA-N    		 O=C\C=C/c1ccccc1; c1ccc(cc1)/C=C\C=O; O=
    CC=Cc1ccccc1; c1ccc(cc1)C=CC=O; c1cccc(c
    1)[C@H]=CC=O    		 (2Z)-3-phenylprop-2-enal;
    Cis-Cinnamaldehyde
    12238
    9Y4    		 3 C16 H18 N2 O InChI=1S/C16H18N2O/c1-13-
    7-9-14(10-8-13)11-18-16(1
    9)12-17-15-5-3-2-4-6-15/h
    2-10,17H,11-12H2,1H3,(H,1
    8,19);
    VRFYXFGMPCGHJQ-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNC(=O)CNc1ccccc1; Cc1ccc(cc1
    )CNC(=O)CNc2ccccc2; Cc1ccc(CNC(=O)CNc2cc
    ccc2)cc1    		 N-[(4-methylphenyl)methyl]-N~2~-phenylglycinamide
    12239
    9Y5    		 1 C16 H12 Cl N3 O2 S InChI=1S/C16H12ClN3O2S/c1
    -10-15-16(20(18-10)12-6-4
    -5-11(17)9-12)13-7-2-3-8-
    14(13)23(21,22)19-15/h2-9
    ,19H,1H3;
    PGEMRAFLCFQXOJ-UHFFFAOYSA-N    		 Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccc
    cc34; Cc1c2c(n(n1)c3cccc(c3)Cl)-c4ccccc4
    S(=O)(=O)N2    		 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
    12240
    9Y6
    CHEMBL293492
    DB14184
    ZINC000001532777    		 13 C9 H8 O InChI=1S/C9H8O/c10-8-4-7-
    9-5-2-1-3-6-9/h1-8H/b7-4+;
    KJPRLNWUNMBNBZ-QPJJXVBHSA-N    		 O=CC=Cc1ccccc1; c1ccc(cc1)/C=C/C=O; O=C/
    C=C/c1ccccc1; c1ccc(cc1)C=CC=O; c1cccc(c
    1)C=[C@H]C=O    		 (2E)-3-phenylprop-2-enal;
    Trans-Cinnamaldehyde
    12241
    9Y7
    CHEMBL4076973    		 9 C20 H14 F2 N4 O5 S2 InChI=1S/C20H14F2N4O5S2/c
    21-14-6-3-11(8-15(14)22)1
    7-13(7-10-1-4-12(5-2-10)3
    3(23,30)31)18(27)26(25-17
    )20-24-16(9-32-20)19(28)2
    9/h1-6,8-9,27H,7H2,(H,28,
    29)(H2,23,30,31);
    HADCVZAHKWNLJA-UHFFFAOYSA-N    		 c1cc(ccc1Cc2c(nn(c2O)c3nc(cs3)C(=O)O)c4c
    cc(c(c4)F)F)S(=O)(=O)N; c2(Cc1ccc(S(N)(=
    O)=O)cc1)c(O)n(nc2c3cc(c(cc3)F)F)c4scc(n
    4)C(=O)O; N[S](=O)(=O)c1ccc(Cc2c(O)n(nc2
    c3ccc(F)c(F)c3)c4scc(n4)C(O)=O)cc1    		 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
    12242
    9Y8    		 1 C16 H12 F N3 O2 S InChI=1S/C16H12FN3O2S/c1-
    20-16-14(10-6-8-11(17)9-7
    -10)18-19-15(16)12-4-2-3-
    5-13(12)23(20,21)22/h2-9H
    ,1H3,(H,18,19);
    OSQLSVPHQBUWFI-UHFFFAOYSA-N    		 CN1c2c([nH]nc2c3ccc(F)cc3)c4ccccc4[S]1(=
    O)=O; CN1c2c([nH]nc2c3ccc(cc3)F)-c4ccccc
    4S1(=O)=O    		 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
    12243
    9Y9
    CHEMBL1835923
    ZINC000072122711    		 4 C25 H33 F N2 O5 S InChI=1S/C25H33FN2O5S/c1-
    17-12-19-14-20(26)10-11-2
    3(19)34(31,32)28(15-17)16
    -22(29)21(13-18-8-6-5-7-9
    -18)27-24(30)33-25(2,3)4/
    h5-11,14,17,21-22,29H,12-
    13,15-16H2,1-4H3,(H,27,30
    )/t17-,21-,22+/m0/s1;
    KMJVCYPPUACVBA-BULFRSBZSA-N    		 O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CN3CC(Cc2
    c(ccc(F)c2)S3(=O)=O)C; CC1Cc2cc(ccc2S(=O
    )(=O)N(C1)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C
    )O)F; C[CH]1CN(C[CH](O)[CH](Cc2ccccc2)NC
    (=O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1;
    C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(
    =O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1; C
    [C@H]1Cc2cc(ccc2S(=O)(=O)[N@@](C1)C[C@H]
    ([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O)F    		 tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
    12244
    9YA
    CHEMBL4081890    		 4 C30 H26 N4 O4 S2 InChI=1S/C30H26N4O4S2/c31
    -40(37,38)24-13-11-19(12-
    14-24)15-25-27(16-20-9-10
    -20)34(30-32-26(18-39-30)
    29(35)36)33-28(25)23-8-4-
    7-22(17-23)21-5-2-1-3-6-2
    1/h1-8,11-14,17-18,20H,9-
    10,15-16H2,(H,35,36)(H2,3
    1,37,38);
    ALJORCZKMBZYCR-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc(c2)c3c(c(n(n3)c4nc(cs4)
    C(=O)O)CC5CC5)Cc6ccc(cc6)S(=O)(=O)N; c1(
    cccc(c1)c5c(Cc2ccc(S(N)(=O)=O)cc2)c(CC3C
    C3)n(c4nc(cs4)C(O)=O)n5)c6ccccc6; N[S](=
    O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4cccc(c4)c
    5ccccc5)c6scc(n6)C(O)=O)cc1    		 2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
    12245
    9YB    		 5 C30 H32 N4 O5 InChI=1S/C30H32N4O5/c1-39
    -27-12-11-21(22-9-5-6-10-
    23(22)27)18-33-14-13-26-2
    4(19-33)29(32-34(26)15-16
    -35)30(38)31-25(17-28(36)
    37)20-7-3-2-4-8-20/h2-12,
    25,35H,13-19H2,1H3,(H,31,
    38)(H,36,37)/t25-/m1/s1;
    FEINFPMXJVPOSJ-RUZDIDTESA-N    		 COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@H](CC(O
    )=O)c4ccccc4)c3C2)c5ccccc15; COc1ccc(CN2
    CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4
    )c3C2)c5ccccc15; COc1ccc(c2c1cccc2)CN3CC
    c4c(c(nn4CCO)C(=O)NC(CC(=O)O)c5ccccc5)C3
    ; COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(
    =O)N[C@H](CC(=O)O)c5ccccc5)C3    		 (3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
    12246
    9YC    		 1 C12 H14 N3 O7 P InChI=1S/C12H14N3O7P/c1-7
    -11(16)9(5-15-10(2-3-13)1
    2(17)18)8(4-14-7)6-22-23(
    19,20)21/h4,16H,2,5-6H2,1
    H3,(H,17,18)(H2,19,20,21)
    /b15-10+;
    RXBCHSOWMGDFEL-XNTDXEJSSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN=C(CC#N)C(O)=O)
    c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CC#N)
    C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C
    (\CC#N)/C(=O)O)O    		 (2~{E})-3-cyano-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid
    12247
    9YD
    CHEMBL4079370    		 3 C13 H7 F2 N3 O3 S InChI=1S/C13H7F2N3O3S/c14
    -7-2-1-6(3-8(7)15)9-4-11(
    19)18(17-9)13-16-10(5-22-
    13)12(20)21/h1-5,19H,(H,2
    0,21);
    YXHFYWFEFKHGGF-UHFFFAOYSA-N    		 OC(=O)c1csc(n1)n2nc(cc2O)c3ccc(F)c(F)c3;
    c1(F)c(F)cc(cc1)c3cc(n(c2scc(n2)C(O)=O)
    n3)O; c1cc(c(cc1c2cc(n(n2)c3nc(cs3)C(=O)
    O)O)F)F    		 2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
    12248
    9YE
    CHEMBL3353420
    ZINC000299830306    		 5 C23 H25 N O3 InChI=1S/C23H25NO3/c1-13(
    2)11-12-27-18-10-5-7-15-1
    9(18)22-21(23(15)26)20-16
    (24(22)14(3)4)8-6-9-17(20
    )25/h5,7,10-11,14H,6,8-9,
    12H2,1-4H3;
    IGWUYWFNHIJBBD-UHFFFAOYSA-N    		 CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C(C
    )C)c4c13; CC(C)n1c2c(c3c1-c4c(cccc4OCC=C
    (C)C)C3=O)C(=O)CCC2    		 4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
    12249
    9YF    		 167 C44 H85 O13 P InChI=1S/C44H85O13P/c1-4-
    6-8-10-12-13-14-15-16-17-
    19-23-28-32-38(46)56-36(3
    4-55-58(52,53)57-44-42(50
    )40(48)39(47)41(49)43(44)
    51)33-54-37(45)31-27-24-2
    0-22-26-30-35(3)29-25-21-
    18-11-9-7-5-2/h35-36,39-4
    4,47-51H,4-34H2,1-3H3,(H,
    52,53)/t35-,36+,39-,40+,4
    1+,42+,43-,44-/m0/s1;
    GRDWPDVMAXODDM-LZYRCPELSA-N    		 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC
    C[C@@H](C)CCCCCCCCC)COP(=O)(O)OC1[C@@H](
    [C@@H](C([C@H]([C@@H]1O)O)O)O)O; P(O)(OC
    1C(C(C(C(O)C1O)O)O)O)(OCC(COC(CCCCCCCC(C
    )CCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC)=O;
    CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC
    [CH](C)CCCCCCCCC)CO[P](O)(=O)O[CH]1[CH](
    O)[CH](O)[CH](O)[CH](O)[CH]1O; CCCCCCCCC
    CCCCCCC(=O)OC(COC(=O)CCCCCCCC(C)CCCCCCCC
    C)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O; CCCC
    CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@
    @H](C)CCCCCCCCC)CO[P](O)(=O)O[C@@H]1[C@@
    H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O    		 (2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate
    12250
    9YG
    CHEMBL4799852    		 1 C18 H20 N6 InChI=1S/C18H20N6/c1-18(2
    ,3)24-17-15(16(19)21-10-2
    2-17)14(23-24)8-11-9-20-1
    3-7-5-4-6-12(11)13/h4-7,9
    -10,20H,8H2,1-3H3,(H2,19,
    21,22);
    WCMDCDJLTSDNJF-UHFFFAOYSA-N    		 CC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c4c(N)ncn
    c14; CC(C)(C)n1c2c(c(n1)Cc3c[nH]c4c3cccc
    4)c(ncn2)N; c1(ncnc2c1c(nn2C(C)(C)C)Cc4c
    3c(cccc3)nc4)N    		 1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    12251
    9YH    		 8 C22 H28 N2 O6 S InChI=1S/C22H28N2O6S/c1-3
    0-18-8-5-7-17(22(18)29)13
    -24(15-21(27)28)11-10-23(
    14-20(25)26)12-16-6-3-4-9
    -19(16)31-2/h3-9,29H,10-1
    5H2,1-2H3,(H,25,26)(H,27,
    28);
    WFZIZUYYKZMMKQ-UHFFFAOYSA-N    		 COc1cccc(c1O)CN(CCN(Cc2ccccc2SC)CC(=O)O)
    CC(=O)O; COc1cccc(CN(CCN(CC(O)=O)Cc2cccc
    c2SC)CC(O)=O)c1O    		 2-[2-[2-hydroxy-2-oxoethyl-[(3-methoxy-2-oxidanyl-phenyl)methyl]amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid
    12252
    9YI    		 1 C25 H24 N2 O5 InChI=1S/C25H24N2O5/c1-15
    -17(23(30)22-19(28)9-6-10
    -20(22)29)11-12-18-21(15)
    24(31)27(25(32)26(18)2)14
    -13-16-7-4-3-5-8-16/h3-5,
    7-8,11-12,28H,6,9-10,13-1
    4H2,1-2H3;
    GZAFFHHHKALSDD-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCc3ccccc3)C(
    =O)C4=C(CCCC4=O)O; CN1C(=O)N(CCc2ccccc2)
    C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione
    12253
    9YJ
    CHEMBL4065764    		 1 C15 H16 Cl N5 S InChI=1S/C15H16ClN5S/c1-1
    5(2,3)21-13-11(12(17)18-8
    -19-13)14(20-21)22-10-6-4
    -5-9(16)7-10/h4-8H,1-3H3,
    (H2,17,18,19);
    PNPUVQZAAVTLKS-UHFFFAOYSA-N    		 CC(C)(C)n1nc(Sc2cccc(Cl)c2)c3c(N)ncnc13;
    c1(N)ncnc2c1c(nn2C(C)(C)C)Sc3cc(Cl)ccc3
    ; CC(C)(C)n1c2c(c(ncn2)N)c(n1)Sc3cccc(c3
    )Cl    		 1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    12254
    9YK    		 4 C21 H26 N2 O6 S InChI=1S/C21H26N2O6S/c1-3
    0-18-8-3-2-5-15(18)11-22(
    13-19(25)26)9-10-23(14-20
    (27)28)12-16-6-4-7-17(24)
    21(16)29/h2-8,24,29H,9-14
    H2,1H3,(H,25,26)(H,27,28);
    CCWNBVUPGJNFLR-UHFFFAOYSA-N    		 CSc1ccccc1CN(CCN(Cc2cccc(c2O)O)CC(=O)O)C
    C(=O)O; CSc1ccccc1CN(CCN(CC(O)=O)Cc2cccc
    (O)c2O)CC(O)=O    		 2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoethyl)amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid
    12255
    9YL
    ZINC000000391792    		 1 C5 H10 O3 InChI=1S/C5H10O3/c1-3-8-5
    (7)4(2)6/h4,6H,3H2,1-2H3/
    t4-/m1/s1;
    LZCLXQDLBQLTDK-SCSAIBSYSA-N    		 CCOC(=O)[CH](C)O; CCOC(=O)[C@@H](C)O; CC
    OC(=O)C(C)O    		 ethyl (2R)-2-oxidanylpropanoate;
    Ethyl lactate
    12256
    9YM    		 6 C14 H24 N3 O8 P InChI=1S/C14H24N3O8P/c1-6
    -11(18)8(7(3-16-6)5-25-26
    (22,23)24)4-17-10-2-9(15)
    12(19)14(21)13(10)20/h3,9
    -10,12-14,17-21H,2,4-5,15
    H2,1H3,(H2,22,23,24)/t9-,
    10+,12+,13-,14-/m0/s1;
    QHLVFXGQUJCQEL-MYALOSSISA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CC(C(C(C2O)
    O)O)N)O; OP(O)(=O)OCc1cnc(c(c1CNC2C(C(C(
    O)C(N)C2)O)O)O)C; Cc1ncc(CO[P](O)(O)=O)c
    (CN[CH]2C[CH](N)[CH](O)[CH](O)[CH]2O)c1O
    ; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2C[C@
    @H]([C@H]([C@@H]([C@H]2O)O)O)N)O; Cc1ncc
    (CO[P](O)(O)=O)c(CN[C@@H]2C[C@H](N)[C@@H
    ](O)[C@H](O)[C@H]2O)c1O    		 [4-({[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]amino}methyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
    12257
    9YN    		 2 C16 H25 N7 O4 InChI=1S/C16H25N7O4/c1-7(
    2)3-8(17)15(26)22-10-12(2
    5)9(4-24)27-16(10)23-6-21
    -11-13(18)19-5-20-14(11)2
    3/h5-10,12,16,24-25H,3-4,
    17H2,1-2H3,(H,22,26)(H2,1
    8,19,20)/t8-,9+,10+,12+,1
    6+/m0/s1;
    NMAIYRCXMINABF-GBPQWNHNSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H]1[C@@H]([C@H](O
    [C@H]1n2cnc3c2ncnc3N)CO)O)N; CC(C)CC(C(=
    O)NC1C(C(OC1n2cnc3c2ncnc3N)CO)O)N; CC(C)
    C[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)
    O[C@H]1n2cnc3c(N)ncnc23; CC(C)C[CH](N)C(
    =O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)
    ncnc23    		 (2~{S})-~{N}-[(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-4-methyl-pentanamide
    12258
    9YO    		 1 C19 H18 Cl N3 O2 S InChI=1S/C19H18ClN3O2S/c1
    -12-7-8-18-14(9-12)15(17-
    10-21-13(2)22-17)11-23(18
    )26(24,25)19-6-4-3-5-16(1
    9)20/h3-9,11,17H,10H2,1-2
    H3,(H,21,22)/t17-/m0/s1;
    QKLXECCUITXSOU-KRWDZBQOSA-N    		 Cc1ccc2n(cc([CH]3CNC(=N3)C)c2c1)[S](=O)(
    =O)c4ccccc4Cl; c4(S(=O)(n3c1ccc(C)cc1c(C
    2CNC(C)=N2)c3)=O)ccccc4Cl; Cc1ccc2c(c1)c
    (cn2S(=O)(=O)c3ccccc3Cl)C4CNC(=N4)C; Cc1
    ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)[C@@H]
    4CNC(=N4)C; Cc1ccc2n(cc([C@@H]3CNC(=N3)C
    )c2c1)[S](=O)(=O)c4ccccc4Cl    		 1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole
    12259
    9YP    		 4 C12 H21 N5 O9 P2 InChI=1S/C12H21N5O9P2/c13
    -12-15-10-9(11(18)16-12)1
    4-6-17(10)3-8(5-26-7-28(2
    2,23)24)4-25-1-2-27(19,20
    )21/h6,8H,1-5,7H2,(H2,19,
    20,21)(H2,22,23,24)(H3,13
    ,15,16,18)/t8-/m1/s1;
    VTOAZXSSULBZBZ-MRVPVSSYSA-N    		 c1nc2c(n1CC(COCCP(=O)(O)O)COCP(=O)(O)O)N
    =C(NC2=O)N; c1nc2c(n1C[C@H](COCCP(=O)(O)
    O)COCP(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(C[C
    @H](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C
    (=O)N1; NC1=Nc2n(C[CH](COCC[P](O)(O)=O)C
    OC[P](O)(O)=O)cnc2C(=O)N1; O=P(O)(O)CCOC
    C(COCP(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O    		 {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
    12260
    9YQ
    CHEMBL4206831    		 1 C30 H29 N7 O3 InChI=1S/C30H29N7O3/c1-5-
    26(38)32-20-9-7-19(8-10-2
    0)28(39)33-21-11-13-22(14
    -12-21)34-30-31-17-25-27(
    35-30)36(3)24-15-6-18(2)1
    6-23(24)29(40)37(25)4/h6-
    17H,5H2,1-4H3,(H,32,38)(H
    ,33,39)(H,31,34,35);
    KGXBCWANASZZQG-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C
    )C(=O)c5cc(C)ccc5N(C)c4n3)cc2; CCC(=O)Nc
    1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ncc4c(n3)N(c
    5ccc(cc5C(=O)N4C)C)C    		 4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide
    12261
    9YR
    ZINC000020220601    		 3 C6 H6 O5 S2 InChI=1S/C6H6O5S2/c1-11-6
    (7)5-4(2-3-12-5)13(8,9)10
    /h2-3H,1H3,(H,8,9,10);
    AYKJLZKNHNYZON-UHFFFAOYSA-N    		 COC(=O)c1c(ccs1)S(=O)(=O)O; COC(=O)c1scc
    c1[S](O)(=O)=O; OS(=O)(=O)c1ccsc1C(=O)OC    		 2-(methoxycarbonyl)thiophene-3-sulfonic acid
    12262
    9YS
    CHEMBL4079743    		 2 C23 H23 N5 O2 S InChI=1S/C23H23N5O2S/c1-2
    4-23(30)18-12-25-22(28-16
    -7-8-19-21(10-16)31-14-26
    -19)11-20(18)27-17(13-29)
    9-15-5-3-2-4-6-15/h2-8,10
    -12,14,17,29H,9,13H2,1H3,
    (H,24,30)(H2,25,27,28)/t1
    7-/m0/s1;
    MPNICXIXNBEDOD-KRWDZBQOSA-N    		 CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO
    )Cc4ccccc4; C(Cc1ccccc1)(CO)Nc2c(cnc(c2)
    Nc3cc4scnc4cc3)C(=O)NC; CNC(=O)c1cnc(Nc2
    ccc3ncsc3c2)cc1N[CH](CO)Cc4ccccc4; CNC(=
    O)c1cnc(cc1NC(Cc2ccccc2)CO)Nc3ccc4c(c3)s
    cn4; CNC(=O)c1cnc(cc1N[C@@H](Cc2ccccc2)C
    O)Nc3ccc4c(c3)scn4    		 6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide
    12263
    9YT
    ZINC000001530424    		 4 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c1-4(9
    )8-3-2-5(7)6(10)11/h5H,2-
    3,7H2,1H3,(H,8,9)(H,10,11
    )/t5-/m0/s1;
    YLZRFVZUZIJABA-YFKPBYRVSA-N    		 CC(=O)NCCC(C(=O)O)N; CC(=O)NCC[CH](N)C(O
    )=O; CC(=O)NCC[C@@H](C(=O)O)N; CC(=O)NCC
    [C@H](N)C(O)=O    		 (2~{S})-4-acetamido-2-azanyl-butanoic acid
    12264
    9YU
    ZINC000016052118    		 4 C15 H32 O8 InChI=1S/C15H32O8/c1-17-4
    -5-19-8-9-21-12-13-23-15-
    14-22-11-10-20-7-6-18-3-2
    -16/h16H,2-15H2,1H3;
    AGWKUHGLWHMYTG-UHFFFAOYSA-N    		 COCCOCCOCCOCCOCCOCCOCCO 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
    12265
    9YV
    CHEMBL4096246    		 4 C26 H30 N6 O2 InChI=1S/C26H30N6O2/c1-32
    -13-11-21(12-14-32)31-26(
    34)19-7-9-20(10-8-19)30-2
    4-15-23(22(17-29-24)25(27
    )33)28-16-18-5-3-2-4-6-18
    /h2-10,15,17,21H,11-14,16
    H2,1H3,(H2,27,33)(H,31,34
    )(H2,28,29,30);
    NYSLPKXXILEKDL-UHFFFAOYSA-N    		 c2(C(=O)NC1CCN(CC1)C)ccc(cc2)Nc3ncc(c(c3
    )NCc4ccccc4)C(=O)N; CN1CCC(CC1)NC(=O)c2c
    cc(cc2)Nc3cc(c(cn3)C(=O)N)NCc4ccccc4; CN
    1CCC(CC1)NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(
    cn3)C(N)=O)cc2    		 4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide
    12266
    9YW    		 5 C8 H14 O8 InChI=1S/C8H14O8/c9-1-3-5
    (12)6(13)7(14)8(16-3)15-2
    -4(10)11/h3,5-9,12-14H,1-
    2H2,(H,10,11)/t3-,5-,6+,7
    -,8+/m1/s1;
    CEXKKLVRUODYGY-VDUCJHRSSA-N    		 OC[CH]1O[CH](OCC(O)=O)[CH](O)[CH](O)[CH]
    1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1
    )OCC(=O)O)O)O)O)O; C(C1C(C(C(C(O1)OCC(=O
    )O)O)O)O)O; OC[C@H]1O[C@H](OCC(O)=O)[C@H
    ](O)[C@@H](O)[C@@H]1O    		 (alpha-D-glucopyranosyloxy)acetic acid;
    Glucosylglycolate;
    (alpha-D-glucosyloxy)acetic acid;
    (D-glucosyloxy)acetic acid;
    (glucosyloxy)acetic acid
    12267
    9YX
    ZINC000013213457    		 2 C11 H15 N2 O7 P S InChI=1S/C11H15N2O7PS/c1-
    5-9(14)8(10-13-7(4-22-10)
    11(15)16)6(2-12-5)3-20-21
    (17,18)19/h2,7,10,13-14H,
    3-4H2,1H3,(H,15,16)(H2,17
    ,18,19)/t7-,10+/m1/s1;
    CXFXHBNEDOKOBZ-XCBNKYQSSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C2NC(CS2)C(=O)O
    )O; Cc1ncc(CO[P](O)(O)=O)c([C@H]2N[C@H](
    CS2)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c([
    CH]2N[CH](CS2)C(O)=O)c1O; Cc1c(c(c(cn1)C
    OP(=O)(O)O)[C@H]2N[C@H](CS2)C(=O)O)O    		 (2~{S},4~{S})-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid
    12268
    9YY
    CHEMBL4098698    		 2 C21 H19 N5 O2 InChI=1S/C21H19N5O2/c22-2
    1(28)16-12-24-19(10-18(16
    )23-11-13-4-2-1-3-5-13)25
    -15-6-7-17-14(8-15)9-20(2
    7)26-17/h1-8,10,12H,9,11H
    2,(H2,22,28)(H,26,27)(H2,
    23,24,25);
    MSYMSSQHTUWZDQ-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2cc(ncc2C(=O)N)Nc3ccc4c(c3)
    CC(=O)N4; c1(ccccc1)CNc2c(cnc(c2)Nc4cc3C
    C(=O)Nc3cc4)C(=O)N; NC(=O)c1cnc(Nc2ccc3N
    C(=O)Cc3c2)cc1NCc4ccccc4    		 4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyridine-3-carboxamide
    12269
    9YZ    		 1 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c1-3-
    12(16)14-8-9-15(13(17)18-
    2)11-7-5-4-6-10(11)14/h4-
    7H,3,8-9H2,1-2H3;
    WXZWPPNMQAIVTN-UHFFFAOYSA-N    		 CCC(=O)N1CCN(c2c1cccc2)C(=O)OC; CCC(=O)N
    1CCN(C(=O)OC)c2ccccc12    		 methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
    12270
    9Z0
    ZINC000003883299    		 19 C8 H10 Br2 N2 O2 InChI=1S/C8H10Br2N2O2/c9-
    5-4-6(12-7(5)10)8(14)11-2
    -1-3-13/h4,12-13H,1-3H2,(
    H,11,14);
    UAVIBMSTKCBELE-UHFFFAOYSA-N    		 c1c(c([nH]c1C(=O)NCCCO)Br)Br; O=C(c1cc(B
    r)c(Br)n1)NCCCO; OCCCNC(=O)c1[nH]c(Br)c(
    Br)c1    		 4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide
    12271
    9Z1
    CHEMBL4746496
    ZINC000100152645    		 1 C23 H23 N5 O4 InChI=1S/C23H23N5O4/c1-5-
    21(2,3)22-11-18(29)20(31)
    27-17(10-14-12-24-13-25-1
    4)19(30)26-23(22,27)28(32
    -4)16-9-7-6-8-15(16)22/h5
    -13,29H,1H2,2-4H3,(H,24,2
    5)(H,26,30)/b17-10+/t22-,
    23-/m0/s1;
    JTJJJLSLKZFEPJ-ZAYCRUKZSA-N    		 CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4C(=C/c5c
    [nH]cn5)/C(=O)N[C@@]134)C(C)(C)C=C; CC(C
    )(C35C2(NC(\C(=C/c1cncn1)N2C(C(=C3)O)=O)
    =O)N(c4ccccc45)OC)/C=C; CC(C)(C=C)C12C=C
    (C(=O)N3C1(NC(=O)C3=Cc4c[nH]cn4)N(c5c2cc
    cc5)OC)O; CC(C)(C=C)[C@@]12C=C(C(=O)N\3[
    C@]1(NC(=O)/C3=C\c4c[nH]cn4)N(c5c2cccc5)
    OC)O; CON1c2ccccc2[C]3(C=C(O)C(=O)N4C(=C
    c5c[nH]cn5)C(=O)N[C]134)C(C)(C)C=C    		 (3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione;
    Meleagrin
    12272
    9Z2    		 1 C13 H13 N3 O InChI=1S/C13H13N3O/c1-2-1
    2(17)16-11-6-4-10(5-7-11)
    13-14-8-3-9-15-13/h3-9H,2
    H2,1H3,(H,16,17);
    AYWSBVNLDJWGBC-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)c2ncccn2 ~{N}-(4-pyrimidin-2-ylphenyl)propanamide
    12273
    9Z3    		 2 C12 H23 N2 O9 P S InChI=1S/C12H23N2O9PS/c1-
    12(2,6-23-24(20,21)22)9(1
    6)10(17)13-4-3-8(15)14-7(
    5-25)11(18)19/h7,9,16,25H
    ,3-6H2,1-2H3,(H,13,17)(H,
    14,15)(H,18,19)(H2,20,21,
    22)/t7-,9-/m0/s1;
    XQYALQVLCNHCFT-CBAPKCEASA-N    		 C(=O)(C(C(C)(COP(O)(O)=O)C)O)NCCC(=O)NC(
    C(O)=O)CS; CC(C)(CO[P](O)(O)=O)[CH](O)C(
    =O)NCCC(=O)N[CH](CS)C(O)=O; CC(C)(CO[P](
    O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS
    )C(O)=O; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=
    O)NC(CS)C(=O)O)O; CC(C)(COP(=O)(O)O)[C@H
    ](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O    		 N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl-L-cysteine
    12274
    9Z4    		 1 C18 H19 N5 O2 InChI=1S/C18H19N5O2/c1-2-
    16(24)22-13-6-3-5-12(9-13
    )10-20-17-14(18(19)25)11-
    21-23-8-4-7-15(17)23/h3-9
    ,11,20H,2,10H2,1H3,(H2,19
    ,25)(H,22,24);
    NLMYDZAEGAXRHW-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(CNc2c3cccn3ncc2C(N)=O)c1;
    c21n(ccc1)ncc(c2NCc3cccc(c3)NC(=O)CC)C(
    N)=O; CCC(=O)Nc1cccc(c1)CNc2c3cccn3ncc2C
    (=O)N    		 4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide;
    4-({[3-(acryloylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide bound form
    12275
    9Z5    		 1 C25 H21 N3 O2 InChI=1S/C25H21N3O2/c1-29
    -25-22(16-20-13-8-14-30-2
    0)27-24-21(15-18-9-4-2-5-
    10-18)26-23(17-28(24)25)1
    9-11-6-3-7-12-19/h2-14,17
    H,15-16H2,1H3;
    LZSJDIJDPXKCTH-UHFFFAOYSA-N    		 COc1c(nc2c(Cc3ccccc3)nc(cn21)c1ccccc1)Cc
    1ccco1; COc1n2cc(nc(Cc3ccccc3)c2nc1Cc4oc
    cc4)c5ccccc5; COc1c(nc2n1cc(nc2Cc3ccccc3
    )c4ccccc4)Cc5ccco5    		 (4S)-8-benzyl-2-[(furan-2-yl)methyl]-3-methoxy-6-phenylimidazo[1,2-a]pyrazine
    12276
    9Z6    		 2 C15 H28 N3 O11 P S2 InChI=1S/C15H28N3O11PS2/c
    1-15(2,7-29-30(26,27)28)1
    1(20)12(21)17-4-3-10(19)1
    8-9(14(24)25)6-32-31-5-8(
    16)13(22)23/h8-9,11,20H,3
    -7,16H2,1-2H3,(H,17,21)(H
    ,18,19)(H,22,23)(H,24,25)
    (H2,26,27,28)/t8-,9-,11-/
    m0/s1;
    CPEJIRBCDSQQLS-QXEWZRGKSA-N    		 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=
    O)N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O; CC(
    C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H
    ](CSSC[C@@H](C(=O)O)N)C(=O)O)O; CC(C)(CO
    P(=O)(O)O)C(C(=O)NCCC(=O)NC(CSSCC(C(=O)O
    )N)C(=O)O)O; CC(C)(CO[P](O)(O)=O)[CH](O)
    C(=O)NCCC(=O)N[CH](CSSC[CH](N)C(O)=O)C(O
    )=O; C(=O)(C(O)C(C)(COP(O)(=O)O)C)NCCC(N
    C(C(=O)O)CSSCC(N)C(O)=O)=O    		 (5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)
    12277
    9Z7
    CHEMBL4443890
    ZINC000043509670    		 1 C24 H25 N5 O4 InChI=1S/C24H25N5O4/c1-6-
    22(2,3)23-12-19(32-4)21(3
    1)28-18(11-15-13-25-14-26
    -15)20(30)27-24(23,28)29(
    33-5)17-10-8-7-9-16(17)23
    /h6-14H,1H2,2-5H3,(H,25,2
    6)(H,27,30)/b18-11+/t23-,
    24-/m0/s1;
    SOHAVULMGIITDH-ZXPSTKSJSA-N    		 c15ccccc1C4(C3(NC(\C(=C/c2cncn2)N3C(C(=C
    4)OC)=O)=O)N5OC)C(C)([C@H]=C)C; CC(C)(C=
    C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\c
    4c[nH]cn4)N(c5c2cccc5)OC)OC; CC(C)(C=C)C
    12C=C(C(=O)N3C1(NC(=O)C3=Cc4c[nH]cn4)N(c
    5c2cccc5)OC)OC; CON1c2ccccc2[C@@]3(C=C(O
    C)C(=O)N4C(=C/c5c[nH]cn5)/C(=O)N[C@@]134
    )C(C)(C)C=C; CON1c2ccccc2[C]3(C=C(OC)C(=
    O)N4C(=Cc5c[nH]cn5)C(=O)N[C]134)C(C)(C)C
    =C    		 (3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1 ',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione;
    oxaline
    12278
    9Z8
    CHEMBL178727
    ZINC000013609328    		 4 C14 H20 N2 O2 S InChI=1S/C14H20N2O2S/c17-
    13(16-12-7-3-1-4-8-12)9-5
    -2-6-10-15-14(18)11-19/h1
    ,3-4,7-8,19H,2,5-6,9-11H2
    ,(H,15,18)(H,16,17);
    ICMLRCZXRBTKLJ-UHFFFAOYSA-N    		 O=C(Nc1ccccc1)CCCCCNC(=O)CS; c1ccc(cc1)N
    C(=O)CCCCCNC(=O)CS; SCC(=O)NCCCCCC(=O)Nc
    1ccccc1    		 6-(2-Mercaptoacetylamino)-N-phenylhexanamide
    12279
    9Z9    		 149 C34 H56 O5 InChI=1S/C34H56O5/c1-22-9
    -15-34(38-19-22)23(2)31-3
    0(39-34)18-29-27-8-7-25-1
    7-26(37-16-12-24(20-35-5)
    21-36-6)10-13-32(25,3)28(
    27)11-14-33(29,31)4/h7,22
    -24,26-31H,8-21H2,1-6H3/t
    22-,23+,26+,27-,28+,29+,3
    0+,31+,32+,33+,34-/m1/s1;
    CEEBZAXXSRFQIC-GZSGZGDASA-N    		 CC34C2C(OC1(OCC(CC1)C)C2C)CC3C5C(CC4)C6(
    C)C(=CC5)CC(CC6)OCCC(COC)COC; C[C@@H]1CC
    [C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@
    @]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C
    6)OCCC(COC)COC)C)C)C)OC1; COCC(CCO[CH]1C
    C[C]2(C)[CH]3CC[C]4(C)[CH](C[CH]5O[C]6(C
    C[CH](C)CO6)[CH](C)[CH]45)[CH]3CC=C2C1)C
    OC; CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5
    (CCC(C6)OCCC(COC)COC)C)C)C)OC1; COCC(CCO
    [C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](
    C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[
    C@H]45)[C@@H]3CC=C2C1)COC    		 (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en
    12280
    9ZA    		 1 C14 H21 N6 O8 P InChI=1S/C14H21N6O8P/c1-6
    (14(23)26-2)19-29(24,25)2
    7-3-7-9(21)10(22)13(28-7)
    20-5-18-8-11(15)16-4-17-1
    2(8)20/h4-7,9-10,13,21-22
    H,3H2,1-2H3,(H2,15,16,17)
    (H2,19,24,25)/t6-,7+,9+,1
    0+,13+/m0/s1;
    KHSIAISBDZSYJB-WFMPWKQPSA-N    		 CC(C(=O)OC)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c
    2ncnc3N)O)O; COC(=O)[C@H](C)N[P](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N
    )ncnc23; C[C@@H](C(=O)OC)NP(=O)(O)OC[C@@
    H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)
    O)O; COC(=O)[CH](C)N[P](O)(=O)OC[CH]1O[C
    H]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; OP(=O
    )(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)NC(C
    (OC)=O)C    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid
    12281
    9ZB    		 1 C13 H18 N2 O InChI=1S/C13H18N2O/c1-3-1
    3(16)15-10-9-14(4-2)11-7-
    5-6-8-12(11)15/h5-8H,3-4,
    9-10H2,1-2H3;
    VDEKFYBSRAMPIS-UHFFFAOYSA-N    		 CCN1CCN(C(=O)CC)c2ccccc12; CCC(=O)N1CCN(
    c2c1cccc2)CC    		 1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
    12282
    9ZC    		 1 C21 H23 N3 O4 InChI=1S/C21H23N3O4/c1-11
    (2)15-9-16(18(27)10-17(15
    )26)20-19(21(24-23-20)22-
    12(3)25)13-5-7-14(28-4)8-
    6-13/h5-11,26-27H,1-4H3,(
    H2,22,23,24,25);
    ZTRPWCLDRPQIBF-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c([nH]nc2c3cc(C(C)C)c(O)cc
    3O)NC(C)=O; CC(C)c1cc(c(cc1O)O)c2c(c([nH
    ]n2)NC(=O)C)c3ccc(cc3)OC; c2(c1c(cc(O)c(
    c1)C(C)C)O)nnc(c2c3ccc(OC)cc3)NC(=O)C    		 N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide
    12283
    9ZD    		 1 C14 H21 N6 O8 P InChI=1S/C14H21N6O8P/c1-6
    (14(23)26-2)19-29(24,25)2
    7-3-7-9(21)10(22)13(28-7)
    20-5-18-8-11(15)16-4-17-1
    2(8)20/h4-7,9-10,13,21-22
    H,3H2,1-2H3,(H2,15,16,17)
    (H2,19,24,25)/t6-,7-,9-,1
    0-,13-/m1/s1;
    KHSIAISBDZSYJB-KWGHVAAJSA-N    		 CC(C(=O)OC)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c
    2ncnc3N)O)O; C[C@H](C(=O)OC)NP(=O)(O)OC[
    C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc
    3N)O)O; OP(=O)(OCC1C(O)C(O)C(O1)n3c2ncnc
    (c2nc3)N)NC(C)C(=O)OC; COC(=O)[C@@H](C)N
    [P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2cnc3c(N)ncnc23; COC(=O)[CH](C)N[P](O
    )(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(
    N)ncnc23    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{R})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid
    12284
    9ZE
    CHEMBL4557075
    ZINC000003861306    		 1 C10 H10 O3 InChI=1S/C10H10O3/c1-7(11
    )8-2-3-9-10(6-8)13-5-4-12
    -9/h2-3,6H,4-5H2,1H3;
    HGVWMTAIIYNQSI-UHFFFAOYSA-N    		 CC(=O)c1ccc2OCCOc2c1; O=C(c1ccc2OCCOc2c1
    )C; CC(=O)c1ccc2c(c1)OCCO2    		 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
    12285
    9ZF    		 1 C17 H19 F3 N2 O InChI=1S/C17H19F3N2O/c18-
    12-1-2-13(15(20)14(12)19)
    21-17(23)22-16-10-4-8-3-9
    (6-10)7-11(16)5-8/h1-2,8-
    11,16H,3-7H2,(H2,21,22,23
    )/t8-,9+,10-,11+,16-;
    FRRHMLGKNPFRKT-QBQNSPBZSA-N    		 Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F
    ; c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F
    )F)F; C3(NC(Nc1c(F)c(c(F)cc1)F)=O)C2CC4C
    C(C2)CC3C4    		 1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea
    12286
    9ZG    		 2 C20 H26 N4 O3 InChI=1S/C20H26N4O3/c1-23
    (15-21)24(2)19(25)18(13-1
    6-9-5-3-6-10-16)22-20(26)
    27-14-17-11-7-4-8-12-17/h
    3-12,18H,13-15,21H2,1-2H3
    ,(H,22,26)/t18-/m0/s1;
    OUWJIALCFGQZPQ-SFHVURJKSA-N    		 CN(CN)N(C)C(=O)[CH](Cc1ccccc1)NC(=O)OCc2
    ccccc2; CN(CN)N(C)C(=O)[C@H](Cc1ccccc1)N
    C(=O)OCc2ccccc2; CN(CN)N(C)C(=O)C(Cc1ccc
    cc1)NC(=O)OCc2ccccc2    		 (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
    12287
    9ZH    		 1 C26 H26 N2 O5 InChI=1S/C26H26N2O5/c1-16
    -18(24(31)23-20(29)11-6-1
    2-21(23)30)13-14-19-22(16
    )25(32)28(26(33)27(19)2)1
    5-7-10-17-8-4-3-5-9-17/h3
    -5,8-9,13-14,29H,6-7,10-1
    2,15H2,1-2H3;
    AWYNLWBZJALMMQ-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCCc3ccccc3)C
    (=O)C4=C(CCCC4=O)O; CN1C(=O)N(CCCc2ccccc
    2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione
    12288
    9ZJ    		 6 C15 H13 Cl F3 N O InChI=1S/C15H13ClF3NO/c1-
    9-20-13-5-4-11(16)8-12(13
    )14(21-9,15(17,18)19)7-6-
    10-2-3-10/h4-5,8-10,20H,2
    -3H2,1H3/t9-,14+/m1/s1;
    IMPMOBJZWFZYGR-OTYXRUKQSA-N    		 C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)
    F; CC1Nc2ccc(cc2C(O1)(C#CC3CC3)C(F)(F)F)
    Cl; C[C@@H]1Nc2ccc(cc2[C@@](O1)(C#CC3CC3
    )C(F)(F)F)Cl; C[C@@H]1Nc2ccc(Cl)cc2[C@@]
    (O1)(C#CC3CC3)C(F)(F)F; C[CH]1Nc2ccc(Cl)
    cc2[C](O1)(C#CC3CC3)C(F)(F)F    		 (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine
    12289
    9ZK    		 36 C38 H51 N5 O6 InChI=1S/C38H51N5O6/c1-24
    -10-9-11-26(3)49-35(45)22
    -33(27-15-17-29(44)18-16-
    27)42-37(47)34(21-28-23-4
    0-31-13-6-5-12-30(28)31)4
    3(4)38(48)32(14-7-8-19-39
    )41-36(46)25(2)20-24/h5-6
    ,10,12-13,15-18,23,25-26,
    32-34,40,44H,7-9,11,14,19
    -22,39H2,1-4H3,(H,41,46)(
    H,42,47)/b24-10+/t25-,26-
    ,32-,33+,34+/m0/s1;
    RQHFNHYDHSLEGQ-BKFNPDDGSA-N    		 CC1CCC=C(CC(C(=O)NC(C(=O)N(C(C(=O)NC(CC(
    =O)O1)c2ccc(cc2)O)Cc3c[nH]c4c3cccc4)C)CC
    CCN)C)C; C[CH]1CCC=C(C)C[CH](C)C(=O)N[CH
    ](CCCCN)C(=O)N(C)[CH](Cc2c[nH]c3ccccc23)
    C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4; C[C@H]1
    CC/C=C(C)/C[C@H](C)C(=O)N[C@@H](CCCCN)C(
    =O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@
    H](CC(=O)O1)c4ccc(O)cc4; C[C@H]1CC/C=C(/
    C[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N
    [C@H](CC(=O)O1)c2ccc(cc2)O)Cc3c[nH]c4c3c
    ccc4)C)CCCCN)C)\C    		 (4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-10-(4-azanylbutyl)-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
    12290
    9ZL    		 2 C19 H17 Cl F3 N3 O S InChI=1S/C19H17ClF3N3OS/c
    1-11(2)27-16-4-3-12(7-15(
    16)20)18-26-10-14(28-18)9
    -25-13-5-6-24-17(8-13)19(
    21,22)23/h3-8,10-11H,9H2,
    1-2H3,(H,24,25);
    GQVXDNRONWTUJQ-UHFFFAOYSA-N    		 CC(C)Oc1ccc(cc1Cl)c2sc(CNc3ccnc(c3)C(F)(
    F)F)cn2; CC(C)Oc1ccc(cc1Cl)c2ncc(s2)CNc3
    ccnc(c3)C(F)(F)F    		 ~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
    12291
    9ZM
    CHEMBL4096251    		 1 C31 H26 Cl F N10 O4 InChI=1S/C31H26ClFN10O4/c
    1-47-31(46)37-20-4-6-21-2
    4(13-20)38-29(45)11-8-23-
    22(33)7-5-19(36-23)14-25(
    30-34-15-26(21)40-30)39-2
    8(44)10-2-17-12-18(32)3-9
    -27(17)43-16-35-41-42-43/
    h2-7,9-10,12-13,15-16,25H
    ,8,11,14H2,1H3,(H,34,40)(
    H,37,46)(H,38,45)(H,39,44
    )/b10-2+/t25-/m0/s1;
    RMPNNJSYICOFTF-PRQZJMEUSA-N    		 COC(=O)Nc1ccc-2c(c1)NC(=O)CCc3c(ccc(n3)C
    [C@@H](c4[nH]cc2n4)NC(=O)/C=C/c5cc(ccc5n
    6cnnn6)Cl)F; n6cn(c1c(cc(Cl)cc1)[C@H]=[C
    @H]C(NC4c2nc(cn2)c3c(cc(cc3)NC(OC)=O)NC(
    CCc5nc(C4)ccc5F)=O)=O)nn6; COC(=O)Nc1ccc
    -2c(c1)NC(=O)CCc3c(ccc(n3)CC(c4[nH]cc2n4
    )NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl)F; COC(=O)
    Nc1ccc2c(NC(=O)CCc3nc(C[CH](NC(=O)C=Cc4c
    c(Cl)ccc4n5cnnn5)c6[nH]cc2n6)ccc3F)c1; C
    OC(=O)Nc1ccc2c(NC(=O)CCc3nc(C[C@H](NC(=O
    )/C=C/c4cc(Cl)ccc4n5cnnn5)c6[nH]cc2n6)cc
    c3F)c1    		 methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate
    12292
    9ZN    		 2 C13 H19 N2 O7 P S InChI=1S/C13H19N2O7PS/c1-
    7-10(16)9(5-15-11(12(17)1
    8)13(2,3)24)8(4-14-7)6-22
    -23(19,20)21/h4-5,11,16,2
    4H,6H2,1-3H3,(H,17,18)(H2
    ,19,20,21)/b15-5+/t11-/m1
    /s1;
    QCEQCGHUNRWSKE-WFWRNDJQSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C(=O
    )O)C(C)(C)S)O; Cc1c(c(c(cn1)COP(=O)(O)O)
    C=NC(C(=O)O)C(C)(C)S)O; Cc1ncc(CO[P](O)(
    O)=O)c(C=N[CH](C(O)=O)C(C)(C)S)c1O; Cc1n
    cc(CO[P](O)(O)=O)c(C=N[C@H](C(O)=O)C(C)(
    C)S)c1O    		 (2~{R})-3-methyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-butanoic acid
    12293
    9ZO    		 1 C27 H28 N2 O5 InChI=1S/C27H28N2O5/c1-17
    -19(25(32)24-21(30)12-8-1
    3-22(24)31)14-15-20-23(17
    )26(33)29(27(34)28(20)2)1
    6-7-6-11-18-9-4-3-5-10-18
    /h3-5,9-10,14-15,30H,6-8,
    11-13,16H2,1-2H3;
    JXJBJFQGJRQBHO-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCCCc3ccccc3)
    C(=O)C4=C(CCCC4=O)O; CN1C(=O)N(CCCCc2ccc
    cc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4
    =O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione
    12294
    9ZP
    ZINC000095921027    		 1 C25 H32 N8 O2 InChI=1S/C25H32N8O2/c1-3-
    19-23-31-27-14-32(23)20-1
    3-26-25(30-22(20)33(19)17
    -6-4-5-7-17)29-18-11-8-15
    (12-21(18)35-2)24(34)28-1
    6-9-10-16/h8,11-14,16-17,
    19,23,31H,3-7,9-10H2,1-2H
    3,(H,28,34)(H,26,29,30)/t
    19-,23-/m1/s1;
    BNAAGNVFCJFJIF-AUSIDOKSSA-N    		 CC[C@@H]1[C@@H]2NN=CN2c3cnc(Nc4ccc(cc4OC
    )C(=O)NC5CC5)nc3N1C6CCCC6; CCC1C2NN=CN2c
    3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6C
    C6; O=C(NC1CC1)c2ccc(c(OC)c2)Nc5nc4N(C(C
    3N(C=NN3)c4cn5)CC)C6CCCC6; CC[C@@H]1C2NN
    =CN2c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O
    )NC6CC6; CC[CH]1[CH]2NN=CN2c3cnc(Nc4ccc(
    cc4OC)C(=O)NC5CC5)nc3N1C6CCCC6    		 4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-methoxy-benzamide
    12295
    9ZQ    		 0 C44 H30 N8 Ru InChI=1S/C20H14N4.2C12H8N
    2.Ru/c1-11-9-15-16(10-12(
    11)2)24-20-14-6-4-8-22-18
    (14)17-13(19(20)23-15)5-3
    -7-21-17;2*1-3-9-5-6-10-4
    -2-8-14-12(10)11(9)13-7-1
    ;/h3-10H,1-2H3;2*1-8H;/q;
    ;;+6;
    SWTHIMQOVCZKDV-UHFFFAOYSA-N    		 Cc1cc2c(cc1C)nc3c4ccc[n+]5c4c6c(c3n2)ccc
    [n+]6[Ru]578([n+]9cccc1c9c2[n+]7cccc2cc1
    )[n+]1cccc2c1c1[n+]8cccc1cc2; Cc1cc2nc3c
    4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9cccc
    %10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%1
    3ccc%14ccc[n+]8c%14c%12%13)c3nc2cc1C    		 Ru(phen)2(dppz-11,12-Me2)
    12296
    9ZR
    ZINC000085562226    		 61 C46 H89 N O8 P InChI=1S/C46H88NO8P/c1-6-
    8-10-12-14-16-18-20-21-22
    -23-24-25-27-28-30-32-34-
    36-38-45(48)52-42-44(43-5
    4-56(50,51)53-41-40-47(3,
    4)5)55-46(49)39-37-35-33-
    31-29-26-19-17-15-13-11-9
    -7-2/h17,19-21,44H,6-16,1
    8,22-43H2,1-5H3/p+1/b19-1
    7-,21-20-/t44-/m1/s1;
    SEGJIRVRAYUSKL-YXDXVYMNSA-O    		 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP
    (=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\
    CCCCCC; CCCCCCCCC=CCCCCCCCCCCCC(=O)OC[CH
    ](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
    CCC=CCCCCCC; CCCCCCCCC=CCCCCCCCCCCCC(=O)
    OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
    CCC=CCCCCCC; CCCCCCCC\C=C/CCCCCCCCCCCC(=
    O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(
    =O)CCCCCCC\C=C/CCCCCC; C[N+](C)(C)CCOP(O
    )(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
    )OC(=O)CCCCCCC/C=C\CCCCCC    		 [(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-docos-13-enoate
    12297
    9ZS
    CHEMBL4064189    		 2 C16 H12 Cl2 N4 O InChI=1S/C16H12Cl2N4O/c17
    -9-2-1-3-10(18)12(9)14-20
    -11-6-7-19-15(13(11)21-14
    )22-16(23)8-4-5-8/h1-3,6-
    8H,4-5H2,(H,20,21)(H,19,2
    2,23);
    OFPQQEBBZKPLFE-UHFFFAOYSA-N    		 Clc1cccc(Cl)c1c2[nH]c3ccnc(NC(=O)C4CC4)c
    3n2; c1(c(cccc1Cl)Cl)c4nc3c(ccnc3NC(C2CC
    2)=O)n4; c1cc(c(c(c1)Cl)c2[nH]c3ccnc(c3n
    2)NC(=O)C4CC4)Cl    		 N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide
    12298
    9ZT    		 0 C15 H18 O7 InChI=1S/C15H18O7/c1-22-9
    -4-2-8(3-5-9)6-10-12(17)1
    3(18)11(16)7-15(10,21)14(
    19)20/h2-5,10-11,13,16,18
    ,21H,6-7H2,1H3,(H,19,20)/
    t10-,11-,13+,15-/m1/s1;
    KDOXKRDIRCHNDT-UQFNBPPOSA-N    		 COc1ccc(C[C@@H]2C(=O)[C@@H](O)[C@H](O)C[
    C@]2(O)C(O)=O)cc1; O=C1C(C(O)(C(=O)O)CC(
    O)C1O)Cc2ccc(OC)cc2; COc1ccc(C[CH]2C(=O)
    [CH](O)[CH](O)C[C]2(O)C(O)=O)cc1; COc1cc
    c(cc1)CC2C(=O)C(C(CC2(C(=O)O)O)O)O; COc1
    ccc(cc1)C[C@@H]2C(=O)[C@H]([C@@H](C[C@@]
    2(C(=O)O)O)O)O    		 (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
    12299
    9ZU    		 1 C23 H17 F3 N2 O4 InChI=1S/C23H17F3N2O4/c1-
    12-14(20(31)19-16(29)8-5-
    9-17(19)30)10-11-15-18(12
    )21(32)28(13-6-3-2-4-7-13
    )22(27-15)23(24,25)26/h2-
    4,6-7,10-11,29H,5,8-9H2,1
    H3;
    GGGBHWJELOCVAB-UHFFFAOYSA-N    		 Cc1c(ccc2N=C(N(C(=O)c12)c3ccccc3)C(F)(F)
    F)C(=O)C4=C(O)CCCC4=O; Cc1c(ccc2c1C(=O)N
    (C(=N2)C(F)(F)F)c3ccccc3)C(=O)C4=C(CCCC4
    =O)O    		 5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
    12300
    9ZV
    CHEMBL4206721
    ZINC000032934908    		 1 C20 H16 N4 O3 InChI=1S/C20H16N4O3/c25-1
    8(26)11-10-17-21-15-9-5-4
    -8-14(15)19-22-20(27)16(2
    3-24(17)19)12-13-6-2-1-3-
    7-13/h1-9H,10-12H2,(H,25,
    26);
    RRZGYLKTEQRDCA-UHFFFAOYSA-N    		 OC(=O)CCC1=Nc2ccccc2C3=NC(=O)C(=NN13)Cc4
    ccccc4; c1ccc(cc1)CC2=NN3C(=Nc4ccccc4C3=
    NC2=O)CCC(=O)O; C(c1ccccc1)C3=NN4C(CCC(=
    O)O)=Nc2ccccc2C4=NC3=O    		 3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid
    12301
    9ZW    		 2 C23 H25 N O4 InChI=1S/C23H25NO4/c1-16-
    20-9-8-19(27-17(2)18-6-4-
    3-5-7-18)14-22(20)28-23(2
    5)21(16)15-24-10-12-26-13
    -11-24/h3-9,14,17H,10-13,
    15H2,1-2H3/t17-/m1/s1;
    NMSLWOPGBCQVKO-QGZVFWFLSA-N    		 CC1=C(C(=O)Oc2c1ccc(c2)O[C@H](C)c3ccccc3
    )CN4CCOCC4; C[CH](Oc1ccc2C(=C(CN3CCOCC3)
    C(=O)Oc2c1)C)c4ccccc4; C[C@@H](Oc1ccc2C(
    =C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4; CC1=
    C(C(=O)Oc2c1ccc(c2)OC(C)c3ccccc3)CN4CCOC
    C4    		 4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylethoxy]chromen-2-one
    12302
    9ZX    		 2 C24 H27 N O4 InChI=1S/C24H27NO4/c1-17(
    19-6-4-3-5-7-19)16-28-20-
    8-9-21-18(2)22(24(26)29-2
    3(21)14-20)15-25-10-12-27
    -13-11-25/h3-9,14,17H,10-
    13,15-16H2,1-2H3/t17-/m1/
    s1;
    NTZXVFVJHQUFMZ-QGZVFWFLSA-N    		 C[CH](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)
    C)c4ccccc4; CC1=C(C(=O)Oc2c1ccc(c2)OCC(C
    )c3ccccc3)CN4CCOCC4; CC1=C(C(=O)Oc2c1ccc
    (c2)OC[C@@H](C)c3ccccc3)CN4CCOCC4; C[C@H
    ](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4
    ccccc4    		 4-methyl-3-(morpholin-4-ylmethyl)-7-[(2~{S})-2-phenylpropoxy]chromen-2-one
    12303
    9ZY
    ZINC000036047613    		 3 C20 H13 Cl N2 O4 InChI=1S/C20H13ClN2O4/c1-
    11-9-16(24)27-19-17(11)18
    (12-5-3-2-4-6-12)22-23(19
    )13-7-8-15(21)14(10-13)20
    (25)26/h2-10H,1H3,(H,25,2
    6);
    KSHVOJYZCBOEDY-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2c1c(nn2c3ccc(c(c3)C(=O)O)Cl
    )c4ccccc4; CC1=CC(=O)Oc2n(nc(c3ccccc3)c1
    2)c4ccc(Cl)c(c4)C(O)=O; O=C(c4cc(n3c1OC(
    C=C(c1c(c2ccccc2)n3)C)=O)ccc4Cl)O    		 2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid
    12304
    9ZZ
    CHEMBL1160028
    ZINC000150338833    		 1 C20 H8 I4 O5 InChI=1S/C20H8I4O5/c21-11
    -5-9-13(7-3-1-2-4-8(7)20(
    27)28)10-6-12(22)17(26)15
    (24)19(10)29-18(9)14(23)1
    6(11)25/h1-6,25H,(H,27,28
    );
    LAINPTZBIXYTIZ-UHFFFAOYSA-N    		 c1ccc(c(c1)C2=C3C=C(C(=O)C(=C3Oc4c2cc(c(
    c4I)O)I)I)I)C(=O)O; OC(=O)c1ccccc1C2=C3C
    =C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I    		 Erythrosin
    12305
    A
    CHEMBL752
    DB00131
    ZINC000003860156    		 160 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(17)6(16)4(22-10)1-2
    1-23(18,19)20/h2-4,6-7,10
    ,16-17H,1H2,(H2,11,12,13)
    (H2,18,19,20)/t4-,6-,7-,1
    0-/m1/s1;
    UDMBCSSLTHHNCD-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O; c1
    nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)COP(=O)(O)O)O)O)N; O=P(O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N    		 ADENOSINE-5'-MONOPHOSPHATE
    12306
    A00
    CHEMBL168640
    DB05961
    ZINC000003925398    		 4 C33 H44 N4 O6 S InChI=1S/C33H44N4O6S/c1-2
    4(2)22-37(44(41,42)29-19-
    17-27(34)18-20-29)28(23-3
    8)16-10-11-21-35-32(39)31
    (36-33(40)43-3)30(25-12-6
    -4-7-13-25)26-14-8-5-9-15
    -26/h4-9,12-15,17-20,24,2
    8,30-31,38H,10-11,16,21-2
    3,34H2,1-3H3,(H,35,39)(H,
    36,40)/t28-,31-/m0/s1;
    QAHLFXYLXBBCPS-IZEXYCQBSA-N    		 CC(C)CN(C(CCCCNC(=O)C(C(c1ccccc1)c2ccccc
    2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)N; COC(
    =O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[
    CH](CO)N(CC(C)C)[S](=O)(=O)c3ccc(N)cc3;
    CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(c1ccccc
    1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc
    3)N; COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)
    C(=O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)
    c3ccc(N)cc3; O=S(=O)(c1ccc(N)cc1)N(C(CCC
    CNC(=O)C(NC(=O)OC)C(c2ccccc2)c3ccccc3)CO
    )CC(C)C    		 N-[(5S)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
    12307
    A01
    ZINC000199226705    		 2 C10 H15 B N O6 InChI=1S/C10H15BNO6/c1-17
    -7-4-3-5-8(18-2)9(7)10(13
    )12-6-11(14,15)16/h3-5,14
    -16H,6H2,1-2H3,(H,12,13)/
    q-1;
    DRHCTIJAENVGEN-UHFFFAOYSA-N    		 [B-](CNC(=O)c1c(cccc1OC)OC)(O)(O)O; COc1
    cccc(OC)c1C(=O)NC[B-](O)(O)O    		 [(2,6-DIMETHOXYPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON
    12308
    A02
    CHEMBL297394
    ZINC000169360772    		 1 C40 H70 N18 O9 InChI=1S/C40H70N18O9/c41-
    16-6-5-11-24(55-26(59)14-
    4-2-8-18-49-37(66)31-29(6
    1)30(62)38(67-31)58-22-54
    -28-32(42)52-21-53-34(28)
    58)35(64)48-17-7-1-3-15-2
    7(60)56-25(13-10-20-51-40
    (46)47)36(65)57-23(33(43)
    63)12-9-19-50-39(44)45/h2
    1-25,29-31,38,61-62H,1-20
    ,41H2,(H2,43,63)(H,48,64)
    (H,49,66)(H,55,59)(H,56,6
    0)(H,57,65)(H2,42,52,53)(
    H4,44,45,50)(H4,46,47,51)
    /t23-,24-,25-,29+,30-,31+
    ,38-/m1/s1;
    LIYNJKNSBUCWCZ-SAPGASOESA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCC
    C(=O)NC(CCCCN)C(=O)NCCCCCC(=O)NC(CCCNC(=
    N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)O)O)N; NCC
    CC[CH](NC(=O)CCCCCNC(=O)[CH]1O[CH]([CH](
    O)[CH]1O)n2cnc3c(N)ncnc23)C(=O)NCCCCCC(=
    O)N[CH](CCCNC(N)=N)C(=O)N[CH](CCCNC(N)=N
    )C(N)=O; O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(=
    O)C(NC(=O)CCCCCNC(=O)C3OC(n2cnc1c(ncnc12
    )N)C(O)C3O)CCCCN)CCCNC(=[N@H])N)CCCNC(=[
    N@H])N; [H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(
    =O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC
    (=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H]
    1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)
    O; NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[
    C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C
    (=O)NCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[
    C@H](CCCNC(N)=N)C(N)=O    		 (10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide;
    ARC-1012
    12309
    A03
    CHEMBL505949
    ZINC000169291475    		 2 C37 H63 N17 O9 InChI=1S/C37H63N17O9/c1-2
    0(51-23(55)12-4-2-7-15-45
    -34(62)28-26(57)27(58)35(
    63-28)54-19-50-25-29(38)4
    8-18-49-31(25)54)32(60)44
    -14-6-3-5-13-24(56)52-22(
    11-9-17-47-37(42)43)33(61
    )53-21(30(39)59)10-8-16-4
    6-36(40)41/h18-22,26-28,3
    5,57-58H,2-17H2,1H3,(H2,3
    9,59)(H,44,60)(H,45,62)(H
    ,51,55)(H,52,56)(H,53,61)
    (H2,38,48,49)(H4,40,41,46
    )(H4,42,43,47)/t20-,21-,2
    2-,26+,27-,28+,35-/m1/s1;
    SOPDRJHPMMUFQM-ZUGNLIAKSA-N    		 [H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H
    ](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@
    H](C)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2cnc3c2ncnc3N)O)O; C[CH](NC(
    =O)CCCCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n
    2cnc3c(N)ncnc23)C(=O)NCCCCCC(=O)N[CH](CC
    CNC(N)=N)C(=O)N[CH](CCCNC(N)=N)C(N)=O; O
    =C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C(NC(=O)
    CCCCCNC(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O
    )C)CCCNC(=[N@H])N)CCCNC(=[N@H])N; CC(C(=
    O)NCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC
    (=N)N)C(=O)N)NC(=O)CCCCCNC(=O)C1C(C(C(O1
    )n2cnc3c2ncnc3N)O)O; C[C@@H](NC(=O)CCCCC
    NC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cn
    c3c(N)ncnc23)C(=O)NCCCCCC(=O)N[C@H](CCCN
    C(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(N)=O    		 (10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamido propyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide;
    ARC-1039
    12310
    A04
    CHEMBL199441
    DB07304
    ZINC000004658787    		 1 C12 H7 F3 O4 InChI=1S/C12H7F3O4/c13-12
    (14,15)19-9-4-2-1-3-7(9)8
    -5-6-10(18-8)11(16)17/h1-
    6H,(H,16,17);
    PSLFQKRPFOCZHR-UHFFFAOYSA-N    		 OC(=O)c1oc(cc1)c2ccccc2OC(F)(F)F; c1ccc(
    c(c1)c2ccc(o2)C(=O)O)OC(F)(F)F; O=C(O)c2
    oc(c1c(OC(F)(F)F)cccc1)cc2    		 5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID
    12311
    A05
    CHEMBL199544
    DB07305
    ZINC000000238077    		 1 C11 H6 Cl N O5 InChI=1S/C11H6ClNO5/c12-8
    -5-6(13(16)17)1-2-7(8)9-3
    -4-10(18-9)11(14)15/h1-5H
    ,(H,14,15);
    HDIHNBCCQWMVBW-UHFFFAOYSA-N    		 OC(=O)c1oc(cc1)c2ccc(cc2Cl)[N+]([O-])=O;
    c1cc(c(cc1[N+](=O)[O-])Cl)c2ccc(o2)C(=O
    )O; O=C(O)c2oc(c1c(Cl)cc([N+]([O-])=O)cc
    1)cc2    		 5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID
    12312
    A06
    CHEMBL1829819    		 1 C17 H14 Cl2 N2 O2 InChI=1S/C17H14Cl2N2O2/c1
    8-12-3-1-10(2-4-12)11(8-1
    7(22)23)7-16-20-14-6-5-13
    (19)9-15(14)21-16/h1-6,9,
    11H,7-8H2,(H,20,21)(H,22,
    23);
    MOXSMEYUODNXTB-UHFFFAOYSA-N    		 c1cc(ccc1C(Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O
    )Cl; c1cc(ccc1[C@H](Cc2[nH]c3ccc(cc3n2)C
    l)CC(=O)O)Cl; OC(=O)CC(Cc1[nH]c2ccc(Cl)c
    c2n1)c3ccc(Cl)cc3    		 (3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid
    12313
    A07
    CHEMBL1095040
    ZINC000044460266    		 1 C17 H16 Cl N3 O InChI=1S/C17H16ClN3O/c1-2
    -6-16(22)19-17-13-9-12(11
    -7-4-3-5-8-11)14(18)10-15
    (13)20-21-17/h3-5,7-10H,2
    ,6H2,1H3,(H2,19,20,21,22);
    WGVVIVGNBSSANI-UHFFFAOYSA-N    		 CCCC(=O)Nc1c2cc(c(cc2[nH]n1)Cl)c3ccccc3;
    CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)c3ccccc3    		 N-(6-chloro-5-phenyl-1H-indazol-3-yl)butanamide
    12314
    A08
    ZINC000001403103    		 1 C13 H8 Cl2 N2 InChI=1S/C13H8Cl2N2/c14-1
    0-6-4-9(5-7-10)11(8-16)12
    -2-1-3-13(15)17-12/h1-7,1
    1H/t11-/m0/s1;
    KFUYTJBERFHHIL-NSHDSACASA-N    		 c1cc(nc(c1)Cl)[C@@H](C#N)c2ccc(cc2)Cl; C
    lc1ccc(cc1)[C@H](C#N)c2cccc(Cl)n2; c1cc(
    nc(c1)Cl)C(C#N)c2ccc(cc2)Cl; Clc1nc(ccc1
    )C(C#N)c2ccc(Cl)cc2; Clc1ccc(cc1)[CH](C#
    N)c2cccc(Cl)n2    		 (2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile
    12315
    A09
    CHEMBL55310
    ZINC000004284435    		 5 C6 H7 N O3 S InChI=1S/C6H7NO3S/c8-7-11
    (9,10)6-4-2-1-3-5-6/h1-5,
    7-8H;
    BRMDATNYMUMZLN-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)NO; ON[S](=O)(=O)c1cc
    ccc1; O=S(=O)(NO)c1ccccc1    		 N-hydroxybenzenesulfonamide
    12316
    A0A
    ZINC000058626861    		 0 C5 H7 N O5 InChI=1S/C5H7NO5/c6-3(5(9
    )10)1-4(8)11-2-7/h2-3H,1,
    6H2,(H,9,10)/t3-/m0/s1;
    GWMBYHNCVMJVDI-VKHMYHEASA-N    		 C(C(C(=O)O)N)C(=O)OC=O; C([C@@H](C(=O)O)
    N)C(=O)OC=O; N[CH](CC(=O)OC=O)C(O)=O; O=
    C(OC=O)CC(C(=O)O)N; N[C@@H](CC(=O)OC=O)C
    (O)=O    		 (2S)-2-AMINO-4-(FORMYLOXY)-4-OXOBUTANOIC ACID
    12317
    A0B    		 1 C20 H3 Br4 Cl4 O5 InChI=1S/C20H4Br4Cl4O5/c2
    1-5-1-3-7(8-9(20(31)32)13
    (26)15(28)14(27)12(8)25)4
    -2-6(22)17(30)11(24)19(4)
    33-18(3)10(23)16(5)29/h1-
    2,29H,(H,31,32)/p-1;
    RIVZUHBWXRGVOG-UHFFFAOYSA-M    		 c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3
    =C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br;
    OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(
    Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br    		 Phloxine B;
    Cyanosine
    12318
    A0C
    ZINC000263620691    		 1 C11 H12 N4 O2 S InChI=1S/C11H12N4O2S/c1-6
    -3-7(2)14-11(13-6)18-5-8-
    4-9(10(12)16)15-17-8/h3-4
    H,5H2,1-2H3,(H2,12,16);
    LDIXARLLVUNHKY-UHFFFAOYSA-N    		 O=C(c1noc(c1)CSc2nc(cc(n2)C)C)N; Cc1cc(C
    )nc(SCc2onc(c2)C(N)=O)n1; Cc1cc(nc(n1)SC
    c2cc(no2)C(=O)N)C    		 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide
    12319
    A0D    		 4 C17 H28 N2 O InChI=1S/C17H28N2O/c1-2-1
    9-5-3-4-15(19)17(20)18-16
    -13-7-11-6-12(9-13)10-14(
    16)8-11/h11-16H,2-10H2,1H
    3,(H,18,20)/t11-,12+,13-,
    14+,15-,16-/m1/s1;
    UJRJQNDIYCDCNX-ZTYXSZCMSA-N    		 CCN1CCC[C@@H]1C(=O)NC2C3CC4CC(C3)CC2C4;
    CCN1CCC[CH]1C(=O)NC2C3CC4CC(C3)CC2C4; CC
    N1CCCC1C(=O)NC2C3CC4CC(C3)CC2C4; O=C(NC3
    C1CC2CC(C1)CC3C2)C4N(CC)CCC4; CC[N@]1CCC
    [C@@H]1C(=O)NC2C3CC4CC(C3)CC2C4    		 N-adamantan-2-yl-1-ethyl-D-prolinamide;
    PF-877423;
    (1S,2R)-N-(2-adamantyl)-1-ethyl-pyrrolidine-2-carboxamide
    12320
    A0E    		 2 C27 H30 F N7 O3 InChI=1S/C27H30FN7O3/c1-3
    7-24-8-7-20(28)15-23(24)3
    3-11-13-34(14-12-33)26-21
    -17-32-35(27(21)31-18-30-
    26)22-6-4-3-5-19(22)16-29
    -10-9-25(36)38-2/h3-8,15,
    17-18,29H,9-14,16H2,1-2H3;
    PPQJOTCLVQMNEO-UHFFFAOYSA-N    		 Fc1cc(c(OC)cc1)N1CCN(CC1)c1ncnc2c1cnn2c1
    ccccc1CNCCC(=O)OC; COc1ccc(cc1N2CCN(CC2)
    c3c4cnn(c4ncn3)c5ccccc5CNCCC(=O)OC)F; CO
    C(=O)CCNCc1ccccc1n2ncc3c(ncnc23)N4CCN(CC
    4)c5cc(F)ccc5OC    		 methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate
    12321
    A0F    		 2 C22 H16 F3 N3 O S InChI=1S/C22H16F3N3OS/c23
    -22(24,25)20-12-16(10-11-
    26-20)27-13-19-14-28-21(3
    0-19)15-6-8-18(9-7-15)29-
    17-4-2-1-3-5-17/h1-12,14H
    ,13H2,(H,26,27);
    GXBJUAYHTJSJOV-UHFFFAOYSA-N    		 FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)
    cc3)ccn1; c1ccc(cc1)Oc2ccc(cc2)c3ncc(s3)
    CNc4ccnc(c4)C(F)(F)F    		 N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine;
    N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine
    12322
    A0G    		 0 C3 H5 N O3 InChI=1S/C3H5NO3/c4-2(1-5
    )3(6)7/h1,5H,4H2,(H,6,7)/
    b2-1-;
    WHJXQGXBUYGBMM-UPHRSURJSA-N    		 C(=C(/C(=O)O)\N)\O; NC(=C\O)/C(O)=O; C(=
    C(C(=O)O)N)O; NC(=CO)C(O)=O; C(=O)(/C(N)
    =C/O)O    		 (2Z)-2-amino-3-hydroxyprop-2-enoic acid
    12323
    A0H
    CHEMBL1230687
    ZINC000058626863    		 1 C24 H25 Cl N6 O3 S InChI=1S/C24H25ClN6O3S/c1
    -35(32,33)27-14-17-3-2-4-
    18(13-17)21-16-31-22(25)1
    5-26-24(31)23(29-21)28-19
    -5-7-20(8-6-19)30-9-11-34
    -12-10-30/h2-8,13,15-16,2
    7H,9-12,14H2,1H3,(H,28,29
    );
    BHSRVQWRAVCUOG-UHFFFAOYSA-N    		 CS(=O)(=O)NCc1cccc(c1)c2cn3c(cnc3c(n2)Nc
    4ccc(cc4)N5CCOCC5)Cl; O=S(=O)(NCc1cccc(c
    1)c3nc(c2ncc(Cl)n2c3)Nc5ccc(N4CCOCC4)cc5
    )C; C[S](=O)(=O)NCc1cccc(c1)c2cn3c(Cl)cn
    c3c(Nc4ccc(cc4)N5CCOCC5)n2    		 N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
    12324
    A0I    		 2 C9 H17 N4 O13 P3 InChI=1S/C9H17N4O13P3/c10
    -5-1-2-13(9(16)11-5)8-7(1
    5)6(14)4(25-8)3-24-27(17,
    18)12-28(19,20)26-29(21,2
    2)23/h1-2,4,6-8,14-15H,3H
    2,(H2,10,11,16)(H2,21,22,
    23)(H3,12,17,18,19,20)/t4
    -,6-,7-,8-/m1/s1;
    HVZVBWDHTKBLAI-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(NP(=
    O)(O)OP(=O)(O)O)O)O)O; NC1=NC(=O)N(C=C1)
    [C@@H]2O[C@H](CO[P](O)(=O)N[P](O)(=O)O[P
    ](O)(O)=O)[C@@H](O)[C@H]2O; C1=CN(C(=O)N
    =C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O
    )(NP(=O)(O)OP(=O)(O)O)O)O)O; NC1=NC(=O)N
    (C=C1)[CH]2O[CH](CO[P](O)(=O)N[P](O)(=O)
    O[P](O)(O)=O)[CH](O)[CH]2O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[oxidanyl(phosphonooxy)phosphoryl]phosphonamidic acid
    12325
    A0J
    ZINC000230472474    		 1 C20 H19 N3 O InChI=1S/C20H19N3O/c1-20(
    11-14-6-4-3-5-7-14)17-10-
    15(16-12-21-23(2)13-16)8-
    9-18(17)22-19(20)24/h3-10
    ,12-13H,11H2,1-2H3,(H,22,
    24)/t20-/m1/s1;
    PXFSEAGTJRSUCG-HXUWFJFHSA-N    		 C[C@]1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4cccc
    c4; Cn1cc(cn1)c2ccc3NC(=O)[C@](C)(Cc4ccc
    cc4)c3c2; Cn1cc(cn1)c2ccc3NC(=O)[C](C)(C
    c4ccccc4)c3c2; CC1(c2cc(ccc2NC1=O)c3cnn(
    c3)C)Cc4ccccc4    		 3-BENZYL-3-METHYL-5-(1-METHYLPYRAZOL-4-YL)INDOLIN-2-ONE
    12326
    A0K    		 2 C9 H18 O8 InChI=1S/C9H18O8/c10-1-4(
    2-11)16-9-8(15)7(14)6(13)
    5(3-12)17-9/h4-15H,1-3H2/
    t5-,6-,7+,8-,9+/m1/s1;
    AQTKXCPRNZDOJU-ZEBDFXRSSA-N    		 OCC(CO)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]
    1O; OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@
    H](O)[C@H]1O; C([C@@H]1[C@H]([C@@H]([C@H
    ]([C@H](O1)OC(CO)CO)O)O)O)O; C(C1C(C(C(C
    (O1)OC(CO)CO)O)O)O)O    		 1,3-dihydroxypropan-2-yl alpha-D-glucopyranoside;
    (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[1,3-bis(oxidanyl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol;
    1,3-dihydroxypropan-2-yl alpha-D-glucoside;
    1,3-dihydroxypropan-2-yl D-glucoside;
    1,3-dihydroxypropan-2-yl glucoside
    12327
    A0L
    CHEMBL4546069    		 1 C31 H34 N6 O4 InChI=1S/C31H34N6O4/c1-6-
    7-12-25-32-19(2)24(17-26-
    33-29(36-40-26)31(3,4)5)2
    8(38)37(25)18-20-13-15-21
    (16-14-20)22-10-8-9-11-23
    (22)27-34-30(39)41-35-27/
    h8-11,13-16H,6-7,12,17-18
    H2,1-5H3,(H,34,35,39);
    NFWXOLWPQYHMBW-UHFFFAOYSA-N    		 CCCCC1=NC(=C(Cc2onc(n2)C(C)(C)C)C(=O)N1C
    c3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C; c5(CC4
    =C(N=C(CCCC)N(Cc3ccc(c1c(cccc1)C=2NC(=O)
    ON=2)cc3)C4=O)C)nc(C(C)(C)C)no5; CCCCC1=
    NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=
    O)N4)Cc5nc(no5)C(C)(C)C)C    		 2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one
    12328
    A0M    		 1 C25 H22 N2 O6 InChI=1S/C25H22N2O6/c1-3-
    33-25(32)23-26-17-13-12-1
    6(22(30)21-18(28)10-7-11-
    19(21)29)14(2)20(17)24(31
    )27(23)15-8-5-4-6-9-15/h4
    -6,8-9,12-13,28H,3,7,10-1
    1H2,1-2H3;
    AUUQMCPECJKYRI-UHFFFAOYSA-N    		 CCOC(=O)C1=Nc2ccc(c(c2C(=O)N1c3ccccc3)C)
    C(=O)C4=C(CCCC4=O)O; CCOC(=O)C1=Nc2ccc(c
    (C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O    		 ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-carboxylate
    12329
    A0O
    CHEMBL52229
    ZINC000000000566    		 21 C15 H16 O3 InChI=1S/C15H16O3/c1-10(2
    )4-7-12-13(17-3)8-5-11-6-
    9-14(16)18-15(11)12/h4-6,
    8-9H,7H2,1-3H3;
    MBRLOUHOWLUMFF-UHFFFAOYSA-N    		 COc1ccc2C=CC(=O)Oc2c1CC=C(C)C; CC(=CCc1c
    (ccc2c1OC(=O)C=C2)OC)C    		 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
    12330
    A0P
    DB04395
    ZINC000053683526    		 1 C10 H17 N6 O12 P3 InChI=1S/C10H17N6O12P3/c1
    1-8-5-9(13-2-12-8)16(3-14
    -5)10-7(18)6(17)4(27-10)1
    -26-31(24,25)28-30(22,23)
    15-29(19,20)21/h2-4,6-7,1
    0,17-18H,1H2,(H,24,25)(H2
    ,11,12,13)(H4,15,19,20,21
    ,22,23)/t4-,6-,7+,10+/m0/
    s1;
    PVKSNHVPLWYQGJ-FCIPNVEPSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(NP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P]
    (O)(O)=O)[CH](O)[CH]3O; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO[P@@](=
    O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@@H](CO[P](O)(=O)O
    [P](O)(=O)N[P](O)(O)=O)[C@H](O)[C@H]3O    		 9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-9H-purin-6-amine
    12331
    A0Q
    CHEMBL3604124
    ZINC000166498437    		 4 C24 H26 N4 O2 InChI=1S/C24H26N4O2/c1-27
    -12-14-28(15-13-27)21-9-1
    0-23(30-18-19-6-3-2-4-7-1
    9)22(16-21)24(29)26-20-8-
    5-11-25-17-20/h2-11,16-17
    H,12-15,18H2,1H3,(H,26,29
    );
    QGEBKIOJSNPDFE-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(OCc3ccccc3)c(c2)C(=O)Nc
    4cccnc4; CN1CCN(CC1)c2ccc(c(c2)C(=O)Nc3c
    ccnc3)OCc4ccccc4    		 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide
    12332
    A0R
    CHEMBL575499
    ZINC000004252570    		 1 C16 H14 O4 InChI=1S/C16H14O4/c1-20-1
    6-5-3-2-4-11(16)6-9-14(18
    )13-8-7-12(17)10-15(13)19
    /h2-10,17,19H,1H3/b9-6+;
    ODLVGCCGMXGMGZ-RMKNXTFCSA-N    		 COc1ccccc1C=CC(=O)c2ccc(cc2O)O; COc1cccc
    c1\C=C\C(=O)c2ccc(O)cc2O; COc1ccccc1C=CC
    (=O)c2ccc(O)cc2O; COc1ccccc1/C=C/C(=O)c2
    ccc(cc2O)O    		 2',4'-dihydroxy-2-methoxychalcone
    12333
    A0S
    CHEMBL5084397
    ZINC000003660381    		 1 C21 H16 Br F N2 O3 InChI=1S/C21H16BrFN2O3/c1
    -12-2-7-16-15(10-12)20(13
    -3-5-14(23)6-4-13)25(11-1
    9(26)24-16)21(27)17-8-9-1
    8(22)28-17/h2-10,20H,11H2
    ,1H3,(H,24,26)/t20-/m1/s1;
    IPHKQIFYQWJQAB-HXUWFJFHSA-N    		 Cc1ccc2c(c1)[C@H](N(CC(=O)N2)C(=O)c3ccc(
    o3)Br)c4ccc(cc4)F; Cc1ccc2NC(=O)CN([C@H]
    (c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4; Cc1c
    cc2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(o3)Br)c4
    ccc(cc4)F; c14c(C(N(CC(=O)N1)C(c2ccc(Br)
    o2)=O)c3ccc(cc3)F)cc(cc4)C; Cc1ccc2NC(=O
    )CN([CH](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)c
    c4    		 (5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
    12334
    A0T
    CHEMBL2178134
    ZINC000095578650    		 2 C19 H21 F4 N5 O3 InChI=1S/C19H21F4N5O3/c1-
    3-24-16-12(19(21,22)23)10
    -25-18(27-16)26-14-9-13(2
    0)11(8-15(14)30-2)17(29)2
    8-4-6-31-7-5-28/h8-10H,3-
    7H2,1-2H3,(H2,24,25,26,27
    );
    XCFLWTZSJYBCPF-UHFFFAOYSA-N    		 CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N3CCOCC3)nc
    c1C(F)(F)F; CCNc1c(cnc(n1)Nc2cc(c(cc2OC)
    C(=O)N3CCOCC3)F)C(F)(F)F    		 [4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone
    12335
    A0U    		 2 C16 H24 N4 O3 InChI=1S/C16H24N4O3/c1-16
    (2,3)23-15(22)18-20(12-17
    )11-14(21)19(4)10-13-8-6-
    5-7-9-13/h5-9,12,17H,10-1
    1H2,1-4H3,(H,18,22)/b17-1
    2+;
    NNHMMRHKBKUPKO-SFQUDFHCSA-N    		 [H]/N=C/N(CC(=O)N(C)Cc1ccccc1)NC(=O)OC(C
    )(C)C; CC(C)(C)OC(=O)NN(CC(=O)N(C)Cc1ccc
    cc1)C=N; CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C
    )(C)C)C=N    		 ~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate
    12336
    A0V    		 4 C4 H7 B N3 O7 P InChI=1S/C4H7BN3O7P/c9-4(
    10)3-1-8(7-6-3)2-5(11)15-
    16(12,13)14/h1,11H,2H2,(H
    ,9,10)(H2,12,13,14);
    AEBNZGMSDDIREX-UHFFFAOYSA-N    		 OB(Cn1cc(nn1)C(O)=O)O[P](O)(O)=O; C(B(OP
    (O)(O)=O)O)n1nnc(c1)C(O)=O; B(Cn1cc(nn1)
    C(=O)O)(O)OP(=O)(O)O    		 1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
    12337
    A0W
    CHEMBL4163812    		 1 C19 H27 N3 O6 InChI=1S/C19H27N3O6/c23-1
    4(24)11-20-16(25)15-17(26
    )21(12-7-3-1-4-8-12)19(28
    )22(18(15)27)13-9-5-2-6-1
    0-13/h12-13,26H,1-11H2,(H
    ,20,25)(H,23,24);
    NVTKJBXOBFRPLQ-UHFFFAOYSA-N    		 C1CCC(CC1)N2C(=C(C(=O)N(C2=O)C3CCCCC3)C(
    =O)NCC(=O)O)O; OC(=O)CNC(=O)C1=C(O)N(C2C
    CCCC2)C(=O)N(C3CCCCC3)C1=O    		 2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid
    12338
    A0X    		 1 C35 H32 F3 N7 O3 InChI=1S/C35H32F3N7O3/c1-
    22-20-44(21-41-22)28-16-2
    5(35(36,37)38)15-26(17-28
    )42-33(46)30-18-29-14-24(
    23(30)2)8-9-27-19-40-32-1
    1-10-31(43-45(27)32)34(47
    )39-12-6-4-3-5-7-13-48-29
    /h10-11,14-21H,3-7,12-13H
    2,1-2H3,(H,39,47)(H,42,46
    );
    UUEKSMCPYQPFQV-UHFFFAOYSA-N    		 Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3cc4cc(c3C)C
    #Cc5cnc6n5nc(cc6)C(=O)NCCCCCCCO4)C(F)(F)
    F; Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCCCCNC(
    =O)c5ccc6ncc(C#Cc(c4)c3C)n6n5)cc(c2)C(F)
    (F)F    		 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
    12339
    A0Y    		 4 C9 H10 B F3 N5 O7 P S InChI=1S/C9H10BF3N5O7PS/c
    11-9(12,13)6-3-5(8-15-17-
    18-16-8)1-2-7(6)27(23,24)
    14-4-10(19)25-26(20,21)22
    /h1-3,14,19H,4H2,(H2,20,2
    1,22)(H,15,16,17,18);
    XBAWENGVMJDDFO-UHFFFAOYSA-N    		 B(CNS(=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn
    2)(O)OP(=O)(O)O; OB(CN[S](=O)(=O)c1ccc(c
    c1C(F)(F)F)c2[nH]nnn2)O[P](O)(O)=O    		 phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid
    12340
    A0Z    		 3 C15 H16 I4 N2 O2 InChI=1S/C15H16I4N2O2/c16
    -10-11(17)13(19)15-14(12(
    10)18)20-8-21(15)7-5-3-1-
    2-4-6-9(22)23/h8H,1-7H2,(
    H,22,23);
    SOZPAXYVOXMMIO-UHFFFAOYSA-N    		 OC(=O)CCCCCCCn1cnc2c(I)c(I)c(I)c(I)c12;
    c1nc2c(n1CCCCCCCC(=O)O)c(c(c(c2I)I)I)I    		 8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic acid
    12341
    A11
    CHEMBL1221660
    DB07306
    ZINC000039187978    		 2 C13 H18 Cl N3 O2 InChI=1S/C13H18ClN3O2/c1-
    2-19-13(18)17-7-4-11(5-8-
    17)16-12-9-10(14)3-6-15-1
    2/h3,6,9,11H,2,4-5,7-8H2,
    1H3,(H,15,16);
    YQEYLCGMINXDBN-UHFFFAOYSA-N    		 CCOC(=O)N1CCC(CC1)Nc2cc(Cl)ccn2; CCOC(=O
    )N1CCC(CC1)Nc2cc(ccn2)Cl; O=C(OCC)N2CCC(
    Nc1nccc(Cl)c1)CC2    		 ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE
    12342
    A12
    CHEMBL583969
    DB03148
    ZINC000013527614    		 25 C11 H17 N5 O9 P2 InChI=1S/C11H17N5O9P2/c12
    -9-6-10(14-2-13-9)16(3-15
    -6)11-8(18)7(17)5(25-11)1
    -24-27(22,23)4-26(19,20)2
    1/h2-3,5,7-8,11,17-18H,1,
    4H2,(H,22,23)(H2,12,13,14
    )(H2,19,20,21)/t5-,7-,8-,
    11-/m1/s1;
    OLCWZBFDIYXLAA-IOSLPCCCSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(
    =O)(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[
    CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]
    3O; O=P(O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[
    C@@H]([C@@H]([C@H](O3)CO[P@](=O)(CP(=O)(
    O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    H](CO[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C
    @H]3O    		 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
    ALPHA,BETA-METHYLENEADENOSINE-5'-DIPHOSPHATE
    12343
    A13
    CHEMBL504181
    ZINC000000039502    		 1 C6 H6 F3 N3 InChI=1S/C6H6F3N3/c1-3-2-
    4(6(7,8)9)12-5(10)11-3/h2
    H,1H3,(H2,10,11,12);
    CNTCLEOUAMWZGS-UHFFFAOYSA-N    		 FC(F)(F)c1nc(nc(c1)C)N; Cc1cc(nc(N)n1)C(
    F)(F)F; Cc1cc(nc(n1)N)C(F)(F)F    		 4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE
    12344
    A14
    ZINC000016052232    		 1 C15 H22 N2 O6 S InChI=1S/C15H22N2O6S/c1-1
    5(2)9(14(22)23)8-11(19)10
    (12(8)24-15)17-7(18)5-3-4
    -6(16)13(20)21/h6,8-10,12
    H,3-5,16H2,1-2H3,(H,17,18
    )(H,20,21)(H,22,23)/t6-,8
    -,9-,10+,12-/m0/s1;
    FIHUDIADLMVJET-CEAFUOJOSA-N    		 CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(O
    )=O)C(=O)[C@@H]2[C@H]1C(O)=O; CC1(C)S[CH
    ]2[CH](NC(=O)CCC[CH](N)C(O)=O)C(=O)[CH]2
    [CH]1C(O)=O; O=C(O)C1C(SC2C(C(=O)C12)NC(
    =O)CCCC(C(=O)O)N)(C)C; CC1(C(C2C(S1)C(C2
    =O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C; CC1([C@
    @H]([C@@H]2[C@H](S1)[C@@H](C2=O)NC(=O)CC
    C[C@@H](C(=O)O)N)C(=O)O)C    		 (1S,4S,5S,7R)-7-{[(5S)-5-AMINO-5-CARBOXYPENTANOYL]AMINO}-3,3-DIMETHYL-6-OXO-2-THIABICYCLO[3.2.0]HEPTANE-4-CARBOXYLIC ACID
    12345
    A15
    CHEMBL67116
    ZINC000013477123    		 1 C24 H14 Cl2 O4 InChI=1S/C24H14Cl2O4/c25-
    18-11-14(7-9-20(18)27)24(
    15-8-10-21(28)19(26)12-15
    )17-6-2-4-13-3-1-5-16(22(
    13)17)23(29)30-24/h1-12,2
    7-28H;
    HCQHFJBXXMFZHF-UHFFFAOYSA-N    		 Clc1c(O)ccc(c1)C4(OC(=O)c2c3c(ccc2)cccc3
    4)c5ccc(O)c(Cl)c5; Oc1ccc(cc1Cl)C2(OC(=O
    )c3cccc4cccc2c34)c5ccc(O)c(Cl)c5; c1cc2c
    ccc3c2c(c1)C(=O)OC3(c4ccc(c(c4)Cl)O)c5cc
    c(c(c5)Cl)O    		 3'-3"-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN-1-ONE;
    A156
    12346
    A16
    ZINC000064511976    		 10 C19 H35 N O13 InChI=1S/C19H35NO13/c1-5-
    9(20-7-2-6(3-21)10(23)13(
    26)11(7)24)12(25)16(29)19
    (31-5)33-17-8(4-22)32-18(
    30)15(28)14(17)27/h5-30H,
    2-4H2,1H3/t5-,6-,7+,8-,9-
    ,10-,11+,12+,13+,14-,15-,
    16-,17-,18-,19-/m1/s1;
    ARPGGXAVVRZVTA-FCTHMPQMSA-N    		 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O
    [CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3C[CH](C
    O)[CH](O)[CH](O)[CH]3O; C[C@@H]1[C@H]([C
    @@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]
    ([C@@H]([C@H]2O)O)O)CO)O)O)N[C@H]3CC([C@
    H]([C@@H]([C@H]3O)O)O)CO; C[C@H]1O[C@H](
    O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2
    CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3C[C@H]
    (CO)[C@@H](O)[C@H](O)[C@H]3O; CC1C(C(C(C
    (O1)OC2C(OC(C(C2O)O)O)CO)O)O)NC3CC(C(C(C
    3O)O)O)CO; OC3C(OC2OC(C)C(NC1CC(CO)C(O)C
    (O)C1O)C(O)C2O)C(OC(O)C3O)CO    		 4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranosyl)-beta-D-glucopyranose
    12347
    A17
    CHEMBL492265
    DB07307
    ZINC000034285200    		 4 C26 H23 N3 O InChI=1S/C26H23N3O/c1-16-
    5-3-4-6-22(16)25-23-12-9-
    18(13-20(23)15-27-29-25)2
    4-14-19(8-7-17(24)2)26(30
    )28-21-10-11-21/h3-9,12-1
    5,21H,10-11H2,1-2H3,(H,28
    ,30);
    GQXMJOSCBRZMKE-UHFFFAOYSA-N    		 Cc1ccccc1c2c3ccc(cc3cnn2)c4cc(ccc4C)C(=O
    )NC5CC5; Cc1ccccc1c2nncc3cc(ccc23)c4cc(c
    cc4C)C(=O)NC5CC5; O=C(NC1CC1)c5cc(c2ccc3
    c(c2)cnnc3c4ccccc4C)c(cc5)C    		 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
    12348
    A18
    CHEMBL197550
    DB07308
    ZINC000016052425    		 1 C12 H9 Cl O3 InChI=1S/C12H9ClO3/c13-10
    -4-2-1-3-8(10)7-9-5-6-11(
    16-9)12(14)15/h1-6H,7H2,(
    H,14,15);
    YRUPEIZURHOLHV-UHFFFAOYSA-N    		 Clc1ccccc1Cc2oc(cc2)C(=O)O; OC(=O)c1oc(C
    c2ccccc2Cl)cc1; c1ccc(c(c1)Cc2ccc(o2)C(=
    O)O)Cl    		 5-(2-CHLOROBENZYL)-2-FUROIC ACID
    12349
    A19
    CHEMBL212522
    DB07309
    ZINC000000754636    		 1 C13 H9 Br Cl N O4 S InChI=1S/C13H9BrClNO4S/c1
    4-8-1-6-12(11(7-8)13(17)1
    8)16-21(19,20)10-4-2-9(15
    )3-5-10/h1-7,16H,(H,17,18
    );
    JDVLYAYDIMUAAC-UHFFFAOYSA-N    		 OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc(Cl)c
    c2; Brc2cc(c(NS(=O)(=O)c1ccc(Cl)cc1)cc2)
    C(=O)O; c1cc(ccc1S(=O)(=O)Nc2ccc(cc2C(=O
    )O)Br)Cl    		 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
    12350
    A1A
    CHEMBL197165
    ZINC000016051827    		 2 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-22
    (2)28(35-32(41)43-3)30(39
    )36-37(20-24-14-8-5-9-15-
    24)21-33(42,19-23-12-6-4-
    7-13-23)31(40)34-29-26-17
    -11-10-16-25(26)18-27(29)
    38/h4-17,22,27-29,38,42H,
    18-21H2,1-3H3,(H,34,40)(H
    ,35,41)(H,36,39)/t27-,28+
    ,29+,33+/m1/s1;
    KEFISYJDRSSULW-GQPDOWDHSA-N    		 CC(C)[C@@H](C(=O)N[N@](Cc1ccccc1)C[C@@](
    Cc2ccccc2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O)
    O)NC(=O)OC; O=C(OC)NC(C(=O)NN(Cc1ccccc1)
    CC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4)C(C
    )C; COC(=O)N[C@@H](C(C)C)C(=O)NN(Cc1cccc
    c1)C[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H
    ](O)Cc4ccccc34; COC(=O)N[CH](C(C)C)C(=O)
    NN(Cc1ccccc1)C[C](O)(Cc2ccccc2)C(=O)N[CH
    ]3[CH](O)Cc4ccccc34; CC(C)C(C(=O)NN(Cc1c
    cccc1)CC(Cc2ccccc2)(C(=O)NC3c4ccccc4CC3O
    )O)NC(=O)OC    		 6-AMINO HEXANOIC ACID
    12351
    A1A06    		 1 C30 H33 F3 N4 O3 S InChI=1S/C30H33F3N4O3S/c3
    1-30(32,33)29(40)36-20-27
    (38)37-25(17-22-9-3-1-4-1
    0-22)21-41-26(18-23-11-5-
    2-6-12-23)28(39)35-16-8-1
    4-24-13-7-15-34-19-24/h1-
    7,9-13,15,19,25-26H,8,14,
    16-18,20-21H2,(H,35,39)(H
    ,36,40)(H,37,38)/t25-,26+
    /m0/s1;
    DWYGERMVFBUIQJ-IZZNHLLZSA-N    		 FC(F)(F)C(=O)NCC(=O)N[C@H](CS[C@H](Cc1cc
    ccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3; FC(F)(
    F)C(=O)NCC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3ccccc3; c1ccc(cc1)CC(C
    SC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)CNC
    (=O)C(F)(F)F; FC(F)(F)C(=O)NCC(=O)NC(Cc1
    ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1;
    c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O
    )NCCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F    		 (2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide
    12352
    A1A07    		 1 C29 H31 F3 N4 O3 S InChI=1S/C29H31F3N4O3S/c3
    0-29(31,32)28(39)35-19-26
    (37)36-24(16-21-8-3-1-4-9
    -21)20-40-25(17-22-10-5-2
    -6-11-22)27(38)34-15-13-2
    3-12-7-14-33-18-23/h1-12,
    14,18,24-25H,13,15-17,19-
    20H2,(H,34,38)(H,35,39)(H
    ,36,37)/t24-,25+/m0/s1;
    GEIFBNQNQIBUCF-LOSJGSFVSA-N    		 c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O
    )NCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F; c1cc
    c(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3cccnc3)
    NC(=O)CNC(=O)C(F)(F)F; FC(F)(F)C(=O)NCC(
    =O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cc
    cnc2)Cc3ccccc3; FC(F)(F)C(=O)NCC(=O)N[CH
    ](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c
    cccc3; FC(F)(F)C(=O)NCC(=O)NC(Cc1ccccc1)
    CSC(Cc1ccccc1)C(=O)NCCc1cccnc1    		 (2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[2-(pyridin-3-yl)ethyl]propanamide
    12353
    A1A08    		 1 C28 H30 F3 N3 O2 S InChI=1S/C28H30F3N3O2S/c2
    9-28(30,31)27(36)34-24(17
    -21-9-3-1-4-10-21)20-37-2
    5(18-22-11-5-2-6-12-22)26
    (35)33-16-8-14-23-13-7-15
    -32-19-23/h1-7,9-13,15,19
    ,24-25H,8,14,16-18,20H2,(
    H,33,35)(H,34,36)/t24-,25
    +/m0/s1;
    XEMIEHOJAVNCBX-LOSJGSFVSA-N    		 FC(F)(F)C(=O)N[CH](CS[CH](Cc1ccccc1)C(=O
    )NCCCc2cccnc2)Cc3ccccc3; FC(F)(F)C(=O)NC
    (Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccn
    c1; FC(F)(F)C(=O)N[C@H](CS[C@H](Cc1ccccc
    1)C(=O)NCCCc2cccnc2)Cc3ccccc3; c1ccc(cc1
    )CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=
    O)C(F)(F)F; c1ccc(cc1)C[C@@H](CS[C@H](Cc
    2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)C(F)(F)F    		 (2R)-3-phenyl-2-{[(2S)-3-phenyl-2-(2,2,2-trifluoroacetamido)propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide
    12354
    A1A0I    		 1 C7 H5 I N4 InChI=1S/C7H5IN4/c8-6-4-2
    -1-3-5(6)7-9-11-12-10-7/h
    1-4H,(H,9,10,11,12);
    BISBCDUUTDMGBR-UHFFFAOYSA-N    		 Ic1ccccc1c2n[nH]nn2; Ic1ccccc1c1n[NH]nn1
    ; c1ccc(c(c1)c2n[nH]nn2)I    		 5-(2-iodophenyl)-2H-tetrazole
    12355
    A1A0J    		 6 C13 H13 N3 O3 InChI=1S/C13H13N3O3/c1-15
    -8-4-2-3-5-9(8)16(13(15)1
    9)10-6-7-11(17)14-12(10)1
    8/h2-5,10H,6-7H2,1H3,(H,1
    4,17,18)/t10-/m0/s1;
    VFDZUWPTOYTMAL-JTQLQIEISA-N    		 CN1c2ccccc2N(C1=O)[C@H]3CCC(=O)NC3=O; CN
    1C(=O)N([C@H]2CCC(=O)NC2=O)c3ccccc13; CN
    1c2ccccc2N(C1=O)C3CCC(=O)NC3=O; O=C1NC(=
    O)CCC1N1c2ccccc2N(C)C1=O; CN1C(=O)N([CH]
    2CCC(=O)NC2=O)c3ccccc13    		 (3S)-3-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)piperidine-2,6-dione
    12356
    A1A0L    		 0 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-5
    -3-12(10(14)11-8(5)18-2)9
    -7(13)6(4-19-9)20-21(15,1
    6)17/h3,6-7,9,13H,4H2,1-2
    H3,(H2,15,16,17)/t6-,7+,9
    +/m0/s1;
    OJDLFCPBILBUDP-LKEWCRSYSA-N    		 O=P(O)(O)OC1COC(N2C=C(C)C(=NC2=O)OC)C1O;
    CC1=CN(C(=O)N=C1OC)[C@H]2[C@@H]([C@H](C
    O2)OP(=O)(O)O)O; COC1=NC(=O)N(C=C1C)[CH]
    2OC[CH](O[P](O)(O)=O)[CH]2O; CC1=CN(C(=O
    )N=C1OC)C2C(C(CO2)OP(=O)(O)O)O; COC1=NC(
    =O)N(C=C1C)[C@@H]2OC[C@H](O[P](O)(O)=O)[
    C@H]2O    		 1-{(2R,3R,4S)-3-hydroxy-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]oxolan-2-yl}-4-methoxy-5-methylpyrimidin-2(1H)-one
    12357
    A1A0O    		 7 C10 H19 N O6 InChI=1S/C10H19NO6/c12-6-
    8(14)10(16)9(15)7(13)5-11
    -1-3-17-4-2-11/h8-10,12,1
    4-16H,1-6H2/t8-,9-,10-/m1
    /s1;
    JPANQHVKLYKLEB-OPRDCNLKSA-N    		 O=C(CN1CCOCC1)C(O)C(O)C(O)CO; C1COCCN1CC
    (=O)C(C(C(CO)O)O)O; OC[CH](O)[CH](O)[CH]
    (O)C(=O)CN1CCOCC1; C1COCCN1CC(=O)[C@H]([
    C@@H]([C@@H](CO)O)O)O; OC[C@@H](O)[C@@H]
    (O)[C@H](O)C(=O)CN1CCOCC1    		 1-deoxy-1-(morpholin-4-yl)-D-fructose;
    1-Deoxy-1-morpholino-D-fructose
    12358
    A1A0P    		 270 C38 H74 N O8 P InChI=1S/C38H74NO8P/c1-3-
    5-7-9-11-13-15-17-19-20-2
    2-24-26-28-30-37(40)44-34
    -36(35-46-48(42,43)45-33-
    32-39)47-38(41)31-29-27-2
    5-23-21-18-16-14-12-10-8-
    6-4-2/h15,17,36H,3-14,16,
    18-35,39H2,1-2H3,(H,42,43
    )/b17-15-/t36-/m1/s1;
    STZSQXAKBIOPFK-HZVSPZAISA-N    		 NCCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCC
    CC)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCC
    CC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC)
    COP(=O)(O)OCCN; CCCCCCCCCCCCCCCC(=O)OC(C
    OC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN;
    CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC
    C\C=C/CCCCCCC)CO[P](O)(=O)OCCN; CCCCCCCC
    CCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCC
    CC)CO[P](O)(=O)OCCN    		 (2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-heptadec-9-enoate
    12359
    A1A0X    		 0 C6 H7 N O2 S InChI=1S/C6H7NO2S/c1-3-5(
    7)4(2-10-3)6(8)9/h2H,7H2,
    1H3,(H,8,9);
    UEGHDHJPAIWDJC-UHFFFAOYSA-N    		 Cc1c(c(cs1)C(=O)O)N; Cc1scc(C(O)=O)c1N 4-amino-5-methylthiophene-3-carboxylic acid
    12360
    A1A16    		 2 C29 H31 F3 N6 O2 S InChI=1S/C29H31F3N6O2S/c1
    -3-5-24(28(40)37-9-6-25-2
    0(16-37)7-11-41-25)34-27(
    39)22-13-19(15-36-10-8-33
    -18-36)12-21(14-22)23-17-
    38(4-2)35-26(23)29(30,31)
    32/h7-8,10-14,17-18,24H,3
    -6,9,15-16H2,1-2H3,(H,34,
    39)/t24-/m0/s1;
    UFKFTBGGMLIIME-DEOSSOPVSA-N    		 CCC[C@H](NC(=O)c1cc(Cn2ccnc2)cc(c1)c3cn(
    CC)nc3C(F)(F)F)C(=O)N4CCc5sccc5C4; FC(F)
    (F)c1nn(CC)cc1c1cc(cc(Cn2ccnc2)c1)C(=O)N
    C(CCC)C(=O)N1CCc2sccc2C1; CCC[C@@H](C(=O
    )N1CCc2c(ccs2)C1)NC(=O)c3cc(cc(c3)c4cn(n
    c4C(F)(F)F)CC)Cn5ccnc5; CCCC(C(=O)N1CCc2
    c(ccs2)C1)NC(=O)c3cc(cc(c3)c4cn(nc4C(F)(
    F)F)CC)Cn5ccnc5; CCC[CH](NC(=O)c1cc(Cn2c
    cnc2)cc(c1)c3cn(CC)nc3C(F)(F)F)C(=O)N4CC
    c5sccc5C4    		 (3P)-N-[(2S)-1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-1-oxopentan-2-yl]-3-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(1H-imidazol-1-yl)methyl]benzamide
    12361
    A1A1A    		 4 C22 H26 N6 O2 InChI=1S/C22H26N6O2/c1-5-
    18(23)15-9-14(30-4)10-16-
    17(15)11-27(22(16)29)20-8
    -6-7-19(25-20)21-26-24-12
    -28(21)13(2)3/h6-10,12-13
    ,18H,5,11,23H2,1-4H3/t18-
    /m1/s1;
    RZQJOYYOKXRGDK-GOSISDBHSA-N    		 CC[C@@H](N)c1cc(OC)cc2C(=O)N(Cc12)c3cccc
    (n3)c4nncn4C(C)C; CC(C)n1cnnc1c1cccc(n1)
    N1Cc2c(cc(cc2C(N)CC)OC)C1=O; CC[C@H](c1c
    c(cc2c1CN(C2=O)c3cccc(n3)c4nncn4C(C)C)OC
    )N; CCC(c1cc(cc2c1CN(C2=O)c3cccc(n3)c4nn
    cn4C(C)C)OC)N; CC[CH](N)c1cc(OC)cc2C(=O)
    N(Cc12)c3cccc(n3)c4nncn4C(C)C    		 4-[(1R)-1-aminopropyl]-6-methoxy-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
    12362
    A1A1B    		 4 C26 H32 N8 O InChI=1S/C26H32N8O/c1-4-1
    9(27)24-18-14-33(26(35)17
    (18)13-23(29-24)32-12-6-7
    -15(32)2)21-9-5-8-20(28-2
    1)25-31-30-22-11-10-16(3)
    34(22)25/h5,8-9,13,15-16,
    19H,4,6-7,10-12,14,27H2,1
    -3H3/t15-,16+,19-/m1/s1;
    FOLSZCLZVLICGG-JTDSTZFVSA-N    		 CC[CH](N)c1nc(cc2C(=O)N(Cc12)c3cccc(n3)c
    4nnc5CC[CH](C)n45)N6CCC[CH]6C; CCC(c1c2c
    (cc(n1)N3CCCC3C)C(=O)N(C2)c4cccc(n4)c5nn
    c6n5C(CC6)C)N; CC[C@@H](N)c1nc(cc2C(=O)N
    (Cc12)c3cccc(n3)c4nnc5CC[C@H](C)n45)N6CC
    C[C@H]6C; CC1CCc2nnc(n21)c1cccc(n1)N1Cc2
    c(cc(nc2C(N)CC)N2CCCC2C)C1=O; CC[C@H](c1
    c2c(cc(n1)N3CCC[C@H]3C)C(=O)N(C2)c4cccc(
    n4)c5nnc6n5[C@H](CC6)C)N    		 4-[(1R)-1-aminopropyl]-2-{6-[(4S,5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]pyridin-2-yl}-6-[(2R)-2-methylpyrrolidin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
    12363
    A1A1C    		 2 C21 H26 N8 O InChI=1S/C21H26N8O/c1-5-9
    -28-13-23-26-20(28)16-7-6
    -8-18(24-16)29-12-15-14(2
    1(29)30)10-19(27(3)4)25-1
    7(15)11-22-2/h6-8,10,13,2
    2H,5,9,11-12H2,1-4H3;
    XVKPIWUWUZOHIR-UHFFFAOYSA-N    		 CCCn1cnnc1c2cccc(n2)N3Cc4c(cc(nc4CNC)N(C
    )C)C3=O; CCCn1cnnc1c2cccc(n2)N3Cc4c(CNC)
    nc(cc4C3=O)N(C)C; CCCn1cnnc1c1cccc(n1)N1
    Cc2c(cc(nc2CNC)N(C)C)C1=O    		 6-(dimethylamino)-4-[(methylamino)methyl]-2-[6-(4-propyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one
    12364
    A1A1D    		 4 C22 H23 F3 N6 O2 InChI=1S/C22H23F3N6O2/c1-
    13(9-22(23,24)25)31-12-27
    -29-20(31)18-5-4-6-19(28-
    18)30-11-17-14(10-26-2)7-
    15(33-3)8-16(17)21(30)32/
    h4-8,12-13,26H,9-11H2,1-3
    H3/t13-/m0/s1;
    DVPICGLUATZNJY-ZDUSSCGKSA-N    		 CNCc1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nn
    cn4[C@@H](C)CC(F)(F)F; CC(CC(F)(F)F)n1cn
    nc1c2cccc(n2)N3Cc4c(cc(cc4C3=O)OC)CNC; F
    C(F)(F)CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cc(c
    c2CNC)OC)C1=O; C[C@@H](CC(F)(F)F)n1cnnc1
    c2cccc(n2)N3Cc4c(cc(cc4C3=O)OC)CNC; CNCc
    1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4[
    CH](C)CC(F)(F)F    		 6-methoxy-4-[(methylamino)methyl]-2-(6-{4-[(2S)-4,4,4-trifluorobutan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-2,3-dihydro-1H-isoindol-1-one
    12365
    A1A1E    		 2 C19 H20 N6 O InChI=1S/C19H20N6O/c1-12(
    2)25-11-21-23-18(25)16-7-
    4-8-17(22-16)24-10-15-13(
    9-20)5-3-6-14(15)19(24)26
    /h3-8,11-12H,9-10,20H2,1-
    2H3;
    BSNVVHMZMJKTCO-UHFFFAOYSA-N    		 CC(C)n1cnnc1c2cccc(n2)N3Cc4c(cccc4C3=O)C
    N; CC(C)n1cnnc1c2cccc(n2)N3Cc4c(CN)cccc4
    C3=O; CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cccc2
    CN)C1=O    		 4-(aminomethyl)-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one
    12366
    A1A1L    		 0 C26 H43 F N2 O6 S InChI=1S/C26H43FN2O6S/c1-
    13(2)9-15-7-8-34-23-16(10
    -15)11-28-19(23)25(33)29-
    18-14(3)5-4-6-17(27)12-36
    -26-22(32)20(30)21(31)24(
    18)35-26/h4-5,13-24,26,28
    ,30-32H,6-12H2,1-3H3,(H,2
    9,33)/b5-4-/t14-,15+,16+,
    17-,18-,19+,20+,21-,22-,2
    3-,24-,26-/m1/s1;
    GLEYKIFUQKWPHN-JPYIKDSJSA-N    		 CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH
    ]3[CH](C)C=CC[CH](F)CS[CH]4O[CH]3[CH](O)
    [CH](O)[CH]4O)C1; CC(C)CC1CC2CNC(C2OCC1)
    C(=O)NC1C2OC(SCC(F)CC=CC1C)C(O)C(O)C2O;
    CC1C=CCC(CSC2C(C(C(C(C1NC(=O)C3C4C(CC(CC
    O4)CC(C)C)CN3)O2)O)O)O)F; C[C@@H]1/C=C\C
    [C@H](CS[C@@H]2[C@@H]([C@H]([C@H]([C@@H]
    ([C@@H]1NC(=O)[C@@H]3[C@H]4[C@@H](C[C@@H
    ](CCO4)CC(C)C)CN3)O2)O)O)O)F; CC(C)C[C@@
    H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]
    3[C@H](C)\C=C/C[C@@H](F)CS[C@H]4O[C@H]3[
    C@H](O)[C@H](O)[C@H]4O)C1    		 (4S,5aS,8S,8aR)-N-[(1R,4R,6Z,8R,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-8-methyl-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
    12367
    A1A1O    		 6 C25 H26 Cl N3 O InChI=1S/C25H26ClN3O/c26-
    19-5-4-6-20-22(19)23(30)2
    8-24-25(11-2-1-3-12-25)18
    -8-7-17(15-21(18)29(20)24
    )16-9-13-27-14-10-16/h4-8
    ,15-16,27H,1-3,9-14H2;
    JKAGLEAKJQWJPR-UHFFFAOYSA-N    		 c1cc2c(c(c1)Cl)C(=O)N=C3N2c4cc(ccc4C35CC
    CCC5)C6CCNCC6; Clc1cccc2c1C(=O)N=C1N2c2c
    c(ccc2C21CCCCC2)C1CCNCC1; Clc1cccc2N3c4c
    c(ccc4C5(CCCCC5)C3=NC(=O)c12)C6CCNCC6    		 (12'S)-4'-chloro-10'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one
    12368
    A1A1P    		 6 C25 H26 Cl N3 O InChI=1S/C25H26ClN3O/c26-
    19-5-4-6-21-22(19)23(30)2
    8-24-25(11-2-1-3-12-25)18
    -15-17(7-8-20(18)29(21)24
    )16-9-13-27-14-10-16/h4-8
    ,15-16,27H,1-3,9-14H2;
    MEFDDENEEVLEBY-UHFFFAOYSA-N    		 c1cc2c(c(c1)Cl)C(=O)N=C3N2c4ccc(cc4C35CC
    CCC5)C6CCNCC6; Clc1cccc2c1C(=O)N=C1N2c2c
    cc(cc2C21CCCCC2)C1CCNCC1; Clc1cccc2N3c4c
    cc(cc4C5(CCCCC5)C3=NC(=O)c12)C6CCNCC6    		 (12'R)-4'-chloro-9'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one
    12369
    A1A1Q    		 2 C28 H26 Cl2 F2 N4 O3 InChI=1S/C28H26Cl2F2N4O3/
    c29-17-5-6-18(22(32)13-17
    )27-19(15-34-23(27)8-9-26
    (38)36-10-2-1-3-11-36)28(
    39)35-24(14-25(33)37)16-4
    -7-21(31)20(30)12-16/h4-9
    ,12-13,15,24,34H,1-3,10-1
    1,14H2,(H2,33,37)(H,35,39
    )/b9-8+/t24-/m0/s1;
    WQUCFJCZXPDBNP-KDLSMAQYSA-N    		 c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]c(c2c3c
    cc(cc3F)Cl)C=CC(=O)N4CCCCC4)Cl)F; NC(=O)
    C[CH](NC(=O)c1c[nH]c(C=CC(=O)N2CCCCC2)c1
    c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4; NC(=O)C[C
    @H](NC(=O)c1c[nH]c(/C=C/C(=O)N2CCCCC2)c1
    c3ccc(Cl)cc3F)c4ccc(F)c(Cl)c4; c1cc(c(cc
    1[C@H](CC(=O)N)NC(=O)c2c[nH]c(c2c3ccc(cc
    3F)Cl)/C=C/C(=O)N4CCCCC4)Cl)F; O=C(/C=C/
    c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2
    )c1c1ccc(Cl)cc1F)N1CCCCC1    		 (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]-1H-pyrrole-3-carboxamide
    12370
    A1A1W    		 1 C21 H23 F3 N2 O3 InChI=1S/C21H23F3N2O3/c22
    -21(23,24)15-3-1-14(2-4-1
    5)20(5-6-20)18(28)25-10-1
    6-11-26(17(27)12-29-16)19
    -7-13(8-19)9-19/h1-4,13,1
    6H,5-12H2,(H,25,28)/t13-,
    16-,19-/m1/s1;
    MGXLQVNOTOHKMK-VVFCZOMOSA-N    		 FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[CH]3CN(
    C(=O)CO3)C45CC(C4)C5; c1cc(ccc1C2(CC2)C(
    =O)NC[C@@H]3CN(C(=O)CO3)C45CC(C4)C5)C(F)
    (F)F; O=C1COC(CN1C12CC(C1)C2)CNC(=O)C1(C
    C1)c1ccc(cc1)C(F)(F)F; c1cc(ccc1C2(CC2)C
    (=O)NCC3CN(C(=O)CO3)C45CC(C4)C5)C(F)(F)F
    ; FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[C@@H]
    3CN(C(=O)CO3)C45CC(C4)C5    		 N-{[(2R)-4-(bicyclo[1.1.1]pentan-1-yl)-5-oxomorpholin-2-yl]methyl}-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
    12371
    A1A21    		 2 C23 H21 Br Cl N3 O InChI=1S/C23H21BrClN3O/c2
    4-20-14-19(15-26-16-20)23
    (29)28-12-10-27(11-13-28)
    22(17-4-2-1-3-5-17)18-6-8
    -21(25)9-7-18/h1-9,14-16,
    22H,10-13H2/t22-/m1/s1;
    HUHIPWIDNVSBFL-JOCHJYFZSA-N    		 Brc1cc(cnc1)C(=O)N1CCN(CC1)C(c1ccc(Cl)cc
    1)c1ccccc1; Clc1ccc(cc1)[C@H](N2CCN(CC2)
    C(=O)c3cncc(Br)c3)c4ccccc4; c1ccc(cc1)[C
    @H](c2ccc(cc2)Cl)N3CCN(CC3)C(=O)c4cc(cnc
    4)Br; Clc1ccc(cc1)[CH](N2CCN(CC2)C(=O)c3
    cncc(Br)c3)c4ccccc4; c1ccc(cc1)C(c2ccc(c
    c2)Cl)N3CCN(CC3)C(=O)c4cc(cnc4)Br    		 (5-bromopyridin-3-yl){4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methanone
    12372
    A1A23    		 2 C15 H14 N4 O2 S2 InChI=1S/C15H14N4O2S2/c1-
    7-8(2)23-14-11(7)12(16)18
    -10(19-14)6-22-13-9(15(20
    )21)4-3-5-17-13/h3-5H,6H2
    ,1-2H3,(H,20,21)(H2,16,18
    ,19);
    KJEORLGJPGWLTQ-UHFFFAOYSA-N    		 O=C(O)c1cccnc1SCc1nc(N)c2c(n1)sc(C)c2C;
    Cc1c(sc2c1c(nc(n2)CSc3c(cccn3)C(=O)O)N)C
    ; Cc1sc2nc(CSc3ncccc3C(O)=O)nc(N)c2c1C    		 2-{[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
    12373
    A1A29    		 2 C26 H34 N4 O4 InChI=1S/C26H34N4O4/c1-29
    (2)13-7-12-27-26(31)17-10
    -11-20-21(14-17)30(19-8-6
    -9-19)25(28-20)18-15-22(3
    2-3)24(34-5)23(16-18)33-4
    /h10-11,14-16,19H,6-9,12-
    13H2,1-5H3,(H,27,31);
    QSAGTNCQQMIGRY-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2nc3ccc(cc3n2C4CCC4)C
    (=O)NCCCN(C)C; CN(C)CCCNC(=O)c1ccc2c(c1)
    n(c(n2)c3cc(c(c(c3)OC)OC)OC)C4CCC4; CN(C
    )CCCNC(=O)c1ccc2nc(c3cc(OC)c(OC)c(OC)c3)
    n(c2c1)C1CCC1    		 1-cyclobutyl-N-[3-(dimethylamino)propyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide
    12374
    A1A2A    		 1 C24 H25 Cl N2 O3 InChI=1S/C24H25ClN2O3/c25
    -19-7-5-18(6-8-19)24(9-10
    -24)23(29)26-13-21-14-27(
    22(28)15-30-21)20-11-16-3
    -1-2-4-17(16)12-20/h1-8,2
    0-21H,9-15H2,(H,26,29)/t2
    1-/m1/s1;
    ZDCUVQHVRIOGTN-OAQYLSRUSA-N    		 c1ccc2c(c1)CC(C2)N3C[C@H](OCC3=O)CNC(=O)
    C4(CC4)c5ccc(cc5)Cl; Clc1ccc(cc1)C2(CC2)
    C(=O)NC[C@@H]3CN(C4Cc5ccccc5C4)C(=O)CO3;
    c1ccc2c(c1)CC(C2)N3CC(OCC3=O)CNC(=O)C4(
    CC4)c5ccc(cc5)Cl; O=C1COC(CN1C1Cc2ccccc2
    C1)CNC(=O)C1(CC1)c1ccc(Cl)cc1; Clc1ccc(c
    c1)C2(CC2)C(=O)NC[CH]3CN(C4Cc5ccccc5C4)C
    (=O)CO3    		 1-(4-chlorophenyl)-N-{[(2R)-4-(2,3-dihydro-1H-inden-2-yl)-5-oxomorpholin-2-yl]methyl}cyclopropane-1-carboxamide
    12375
    A1A2I    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-4(2)
    5(3-7)6(8)9/h4-5H,3,7H2,1
    -2H3,(H,8,9)/t5-/m1/s1;
    UUQYMNPVPQLPID-RXMQYKEDSA-N    		 CC(C)[CH](CN)C(O)=O; CC(C)[C@@H](CN)C(=O
    )O; CC(C)[C@@H](CN)C(O)=O; CC(C)C(CN)C(=
    O)O    		 (2S)-2-(aminomethyl)-3-methylbutanoic acid
    12376
    A1A2J    		 0 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c13-9
    -6-10(12(16)17)14(7-9)11(
    15)8-4-2-1-3-5-8/h1-5,9-1
    0H,6-7,13H2,(H,16,17)/t9-
    ,10-/m0/s1;
    GTODXOQKGULQFP-UWVGGRQHSA-N    		 N[CH]1C[CH](N(C1)C(=O)c2ccccc2)C(O)=O; N
    [C@H]1C[C@H](N(C1)C(=O)c2ccccc2)C(O)=O;
    NC1CC(C(=O)O)N(C1)C(=O)c1ccccc1; c1ccc(c
    c1)C(=O)N2C[C@H](C[C@H]2C(=O)O)N; c1ccc(
    cc1)C(=O)N2CC(CC2C(=O)O)N    		 (2S,4S)-4-amino-1-benzoylpyrrolidine-2-carbaldehyde
    12377
    A1A2K    		 0 C7 H10 N4 O4 InChI=1S/C7H10N4O4/c8-5(7
    (14)15)1-4-2-11(10-9-4)3-
    6(12)13/h2,5H,1,3,8H2,(H,
    12,13)(H,14,15)/t5-/m1/s1;
    SKGULNXKJSHPGF-RXMQYKEDSA-N    		 N[C@H](Cc1cn(CC(O)=O)nn1)C(O)=O; N[CH](C
    c1cn(CC(O)=O)nn1)C(O)=O; c1c(nnn1CC(=O)O
    )C[C@H](C(=O)O)N; c1c(nnn1CC(=O)O)CC(C(=
    O)O)N; OC(=O)Cn1cc(CC(N)C(=O)O)nn1    		 3-[1-(carboxymethyl)-1H-1,2,3-triazol-4-yl]-D-alanine
    12378
    A1A2Y    		 0 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c1-17
    -8-2-3-11-9(5-8)7(6-14-11
    )4-10(13)12(15)16/h2-3,5-
    6,10,14H,4,13H2,1H3,(H,15
    ,16)/t10-/m0/s1;
    KVNPSKDDJARYKK-JTQLQIEISA-N    		 COc1ccc2[nH]cc(C[C@H](N)C(O)=O)c2c1; COc
    1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N; O=C(O)C(
    N)Cc1c[NH]c2ccc(cc21)OC; COc1ccc2c(c1)c(
    c[nH]2)C[C@@H](C(=O)O)N; COc1ccc2[nH]cc(
    C[CH](N)C(O)=O)c2c1    		 5-methoxy-L-tryptophan
    12379
    A1A2Z    		 1 C19 H22 N3 O7 P InChI=1S/C19H22N3O7P/c1-1
    1-18(23)15(13(8-20-11)10-
    29-30(26,27)28)9-22-17(19
    (24)25)6-12-7-21-16-5-3-2
    -4-14(12)16/h2-5,7-8,17,2
    1-23H,6,9-10H2,1H3,(H,24,
    25)(H2,26,27,28)/t17-/m0/
    s1;
    GXJCERNIMQVBGG-KRWDZBQOSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2c[n
    H]c3c2cccc3)C(=O)O)O; O=P(O)(O)OCc1cnc(C
    )c(O)c1CNC(Cc1c[NH]c2ccccc21)C(=O)O; Cc1
    ncc(CO[P](O)(O)=O)c(CN[C@@H](Cc2c[nH]c3c
    cccc23)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(
    O)O)CNC(Cc2c[nH]c3c2cccc3)C(=O)O)O; Cc1n
    cc(CO[P](O)(O)=O)c(CN[CH](Cc2c[nH]c3cccc
    c23)C(O)=O)c1O    		 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tryptophan
    12380
    A1A30    		 2 C7 H13 N O4 S InChI=1S/C7H13NO4S/c1-13(
    11,12)8-4-2-3-6(5-8)7(9)1
    0/h6H,2-5H2,1H3,(H,9,10)/
    t6-/m0/s1;
    JYNPFTCJJVIWTD-LURJTMIESA-N    		 C[S](=O)(=O)N1CCC[C@@H](C1)C(O)=O; O=S(C
    )(=O)N1CCCC(C1)C(=O)O; CS(=O)(=O)N1CCCC(
    C1)C(=O)O; CS(=O)(=O)N1CCC[C@@H](C1)C(=O
    )O; C[S](=O)(=O)N1CCC[CH](C1)C(O)=O    		 (3S)-1-(methanesulfonyl)piperidine-3-carboxylic acid
    12381
    A1A31    		 2 C7 H12 N2 O InChI=1S/C7H12N2O/c1-6(10
    )5-9-4-3-8-7(9)2/h3-4,6,1
    0H,5H2,1-2H3/t6-/m1/s1;
    VUFBCWUJICCKDU-ZCFIWIBFSA-N    		 Cc1nccn1C[C@@H](C)O; Cc1nccn1CC(O)C; C[C
    @@H](O)Cn1ccnc1C; C[CH](O)Cn1ccnc1C; Cc1
    nccn1CC(C)O    		 (2R)-1-(2-methyl-1H-imidazol-1-yl)propan-2-ol
    12382
    A1A32    		 2 C9 H13 N O2 S InChI=1S/C9H13NO2S/c1-8(7
    -13(10,11)12)9-5-3-2-4-6-
    9/h2-6,8H,7H2,1H3,(H2,10,
    11,12)/t8-/m0/s1;
    HXLOQIXEAPZOSG-QMMMGPOBSA-N    		 C[C@@H](CS(=O)(=O)N)c1ccccc1; C[C@@H](C[
    S](N)(=O)=O)c1ccccc1; NS(=O)(=O)CC(C)c1c
    cccc1; CC(CS(=O)(=O)N)c1ccccc1; C[CH](C[
    S](N)(=O)=O)c1ccccc1    		 (2R)-2-phenylpropane-1-sulfonamide
    12383
    A1A33    		 3 C9 H19 N O InChI=1S/C9H19NO/c1-8(2)1
    0-5-3-4-9(6-10)7-11/h8-9,
    11H,3-7H2,1-2H3;
    LZXLHLSTUPFULX-UHFFFAOYSA-N    		 CC(C)N1CCCC(C1)CO; CC(C)N1CCC[C@H](C1)CO
    ; CC(C)N1CCC[CH](CO)C1; CC(C)N1CCC[C@@H]
    (CO)C1; CC(C)N1CCCC(CO)C1    		 [(3S)-1-(propan-2-yl)piperidin-3-yl]methanol
    12384
    A1A34    		 1 C11 H15 N O2 InChI=1S/C11H15NO2/c1-9-3
    -5-10(6-4-9)7-12-11(13)8-
    14-2/h3-6H,7-8H2,1-2H3,(H
    ,12,13);
    LZKKUVDCFSJGNG-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNC(=O)COC; COCC(=O)NCc1ccc(C
    )cc1    		 2-methoxy-N-[(4-methylphenyl)methyl]acetamide
    12385
    A1A35    		 2 C10 H20 N4 O2 InChI=1S/C10H20N4O2/c1-11
    (2)9(15)13-5-7-14(8-6-13)
    10(16)12(3)4/h5-8H2,1-4H3;
    IQHALCWAYMQEQI-UHFFFAOYSA-N    		 CN(C)C(=O)N1CCN(CC1)C(=O)N(C)C; O=C(N(C)
    C)N1CCN(CC1)C(=O)N(C)C    		 N~1~,N~1~,N~4~,N~4~-tetramethylpiperazine-1,4-dicarboxamide
    12386
    A1A36    		 2 C7 H12 N2 S InChI=1S/C7H12N2S/c1-3-7-
    9-5-6(10-7)4-8-2/h5,8H,3-
    4H2,1-2H3;
    CSZFIJNBBMUGDN-UHFFFAOYSA-N    		 CCc1sc(CNC)cn1; CCc1ncc(CNC)s1; CCc1ncc(
    s1)CNC    		 1-(2-ethyl-1,3-thiazol-5-yl)-N-methylmethanamine
    12387
    A1A37    		 2 C11 H17 N3 InChI=1S/C11H17N3/c1-9-3-
    2-4-11(14-9)13-8-10-5-6-1
    2-7-10/h2-4,10,12H,5-8H2,
    1H3,(H,13,14)/t10-/m0/s1;
    GOGVDMSQODUATE-JTQLQIEISA-N    		 Cc1cccc(NC[C@H]2CCNC2)n1; Cc1nc(NCC2CCNC
    2)ccc1; Cc1cccc(NC[CH]2CCNC2)n1; Cc1cccc
    (n1)NCC2CCNC2; Cc1cccc(n1)NC[C@H]2CCNC2    		 6-methyl-N-{[(3S)-pyrrolidin-3-yl]methyl}pyridin-2-amine
    12388
    A1A38    		 3 C8 H10 N2 O InChI=1S/C8H10N2O/c1-7(11
    )10(2)8-4-3-5-9-6-8/h3-6H
    ,1-2H3;
    DIBVGDONZMMHTK-UHFFFAOYSA-N    		 CN(C(C)=O)c1cccnc1; CC(=O)N(C)c1cccnc1 N-methyl-N-(pyridin-3-yl)acetamide
    12389
    A1A39    		 1 C10 H16 N4 InChI=1S/C10H16N4/c1-11-9
    -4-3-7-14(8-9)10-5-2-6-12
    -13-10/h2,5-6,9,11H,3-4,7
    -8H2,1H3/t9-/m1/s1;
    QLSDWIHANVSIEK-SECBINFHSA-N    		 CNC1CCCN(C1)c2cccnn2; CN[CH]1CCCN(C1)c2c
    ccnn2; CNC1CCCN(C1)c1nnccc1; CN[C@H]1CCC
    N(C1)c2cccnn2    		 (3R)-N-methyl-1-(pyridazin-3-yl)piperidin-3-amine
    12390
    A1A3C    		 2 C28 H37 N5 O5 InChI=1S/C28H37N5O5/c1-29
    -27(34)19-12-20(13-19)33-
    22-14-17(28(35)30-10-7-11
    -32(2)3)8-9-21(22)31-26(3
    3)18-15-23(36-4)25(38-6)2
    4(16-18)37-5/h8-9,14-16,1
    9-20H,7,10-13H2,1-6H3,(H,
    29,34)(H,30,35)/t19-,20-;
    COJOXDOWRKQNIY-MXVIHJGJSA-N    		 CNC(=O)[CH]1C[CH](C1)n2c3cc(ccc3nc2c4cc(
    OC)c(OC)c(OC)c4)C(=O)NCCCN(C)C; CNC(=O)[
    C@@H]1C[C@H](C1)n2c3cc(ccc3nc2c4cc(OC)c(
    OC)c(OC)c4)C(=O)NCCCN(C)C; CNC(=O)C1CC(C
    1)n2c3cc(ccc3nc2c4cc(c(c(c4)OC)OC)OC)C(=
    O)NCCCN(C)C; CN(C)CCCNC(=O)c1ccc2nc(c3cc
    (OC)c(OC)c(OC)c3)n(c2c1)C1CC(C1)C(=O)NC    		 N-[3-(dimethylamino)propyl]-1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide
    12391
    A1A3D    		 2 C30 H39 N5 O5 InChI=1S/C30H39N5O5/c1-31
    -29(36)21-12-22(13-21)35-
    24-14-19(30(37)32-17-18-8
    -10-34(2)11-9-18)6-7-23(2
    4)33-28(35)20-15-25(38-3)
    27(40-5)26(16-20)39-4/h6-
    7,14-16,18,21-22H,8-13,17
    H2,1-5H3,(H,31,36)(H,32,3
    7)/t21-,22-;
    UIZVBBVWCDAVED-HZCBDIJESA-N    		 CNC(=O)C1CC(C1)n2c3cc(ccc3nc2c4cc(c(c(c4
    )OC)OC)OC)C(=O)NCC5CCN(CC5)C; CNC(=O)[CH
    ]1C[CH](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(
    OC)c4)C(=O)NCC5CCN(C)CC5; CNC(=O)[C@H]1C
    [C@@H](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(O
    C)c4)C(=O)NCC5CCN(C)CC5; CN1CCC(CNC(=O)c
    2ccc3nc(c4cc(OC)c(OC)c(OC)c4)n(C4CC(C4)C
    (=O)NC)c3c2)CC1    		 1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide
    12392
    A1A3K    		 1 C19 H16 Cl N5 O InChI=1S/C19H16ClN5O/c1-1
    2(14-7-15(10-21-9-14)19-2
    2-11-18(20)24-19)26-16-4-
    2-3-13(8-16)17-5-6-23-25-
    17/h2-12H,1H3,(H,22,24)(H
    ,23,25)/t12-/m1/s1;
    FKQIJOHOBMULLA-GFCCVEGCSA-N    		 C[C@@H](Oc1cccc(c1)c2[nH]ncc2)c3cncc(c3)
    c4[nH]cc(Cl)n4; CC(c1cc(cnc1)c2[nH]cc(n2
    )Cl)Oc3cccc(c3)c4ccn[nH]4; C[C@H](c1cc(c
    nc1)c2[nH]cc(n2)Cl)Oc3cccc(c3)c4ccn[nH]4
    ; C[CH](Oc1cccc(c1)c2[nH]ncc2)c3cncc(c3)
    c4[nH]cc(Cl)n4; Clc1nc([NH]c1)c1cc(cnc1)
    C(C)Oc1cccc(c1)c1ccn[NH]1    		 (3P)-3-(4-chloro-1H-imidazol-2-yl)-5-[(1R)-1-{[(3M)-3-(1H-pyrazol-5-yl)phenyl]oxy}ethyl]pyridine
    12393
    A1A3L    		 1 C9 H16 N4 O10 P2 InChI=1S/C9H16N4O10P2/c10
    -6-1-2-13(8(14)12-6)7-3-9
    (11,15)5(22-7)4-21-25(19,
    20)23-24(16,17)18/h1-2,5,
    7,15H,3-4,11H2,(H,19,20)(
    H2,10,12,14)(H2,16,17,18)
    /t5-,7-,9-/m1/s1;
    XAPJNFNJUSYHIU-SLBFFKMLSA-N    		 C1C(OC(C1(N)O)COP(=O)(O)OP(=O)(O)O)N2C=C
    C(=NC2=O)N; C1[C@@H](O[C@@H]([C@]1(N)O)C
    OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N; NC1
    =NC(=O)N(C=C1)[CH]2C[C](N)(O)[CH](CO[P](
    O)(=O)O[P](O)(O)=O)O2; NC1=NC(=O)N(C=C1)
    [C@H]2C[C@@](N)(O)[C@@H](CO[P](O)(=O)O[P
    ](O)(O)=O)O2; O=P(O)(O)OP(=O)(O)OCC1OC(C
    C1(N)O)N1C=CC(N)=NC1=O    		 4-amino-1-{(3xi)-3-C-amino-2-deoxy-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-beta-D-threo-pentofuranosyl}pyrimidin-2(1H)-one
    12394
    A1A3P    		 1 C14 H18 N2 O2 InChI=1S/C14H18N2O2/c1-11
    (17)12-4-6-13(7-5-12)15-1
    4(18)10-16-8-2-3-9-16/h4-
    7H,2-3,8-10H2,1H3,(H,15,1
    8);
    BTFSIMIIDGGVRU-UHFFFAOYSA-N    		 CC(=O)c1ccc(NC(=O)CN2CCCC2)cc1; CC(=O)c1
    ccc(cc1)NC(=O)CN2CCCC2; O=C(Nc1ccc(cc1)C
    (C)=O)CN1CCCC1    		 N-(4-acetylphenyl)-2-(pyrrolidin-1-yl)acetamide
    12395
    A1A3Q    		 2 C10 H12 N4 O InChI=1S/C10H12N4O/c1-7(1
    1-8(2)15)10-13-12-9-5-3-4
    -6-14(9)10/h3-7H,1-2H3,(H
    ,11,15)/t7-/m0/s1;
    VMFJFKMORNSDKQ-ZETCQYMHSA-N    		 C[C@@H](c1nnc2n1cccc2)NC(=O)C; CC(c1nnc2
    n1cccc2)NC(=O)C; C[CH](NC(C)=O)c1nnc2ccc
    cn12; C[C@H](NC(C)=O)c1nnc2ccccn12; CC(=
    O)NC(C)c1nnc2ccccn21    		 N-{(1R)-1-[(4S)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}acetamide
    12396
    A1A3R    		 2 C9 H14 Cl N3 O S InChI=1S/C9H14ClN3OS/c1-6
    -5-14-7(2)3-13(6)4-8-9(10
    )15-12-11-8/h6-7H,3-5H2,1
    -2H3/t6-,7+/m1/s1;
    WFCPFRCXTJZDAM-RQJHMYQMSA-N    		 C[C@H]1CN([C@@H](CO1)C)Cc2c(snn2)Cl; CC1
    CN(C(CO1)C)Cc2c(snn2)Cl; CC1COC(C)CN1Cc1
    nnsc1Cl; C[C@H]1CN(Cc2nnsc2Cl)[C@H](C)CO
    1; C[CH]1CN(Cc2nnsc2Cl)[CH](C)CO1    		 (2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine
    12397
    A1A3S    		 4 C9 H18 N2 O3 S InChI=1S/C9H18N2O3S/c1-10
    (15(2,13)14)8-9(12)11-6-4
    -3-5-7-11/h3-8H2,1-2H3;
    CPSZUJVUZDHXHY-UHFFFAOYSA-N    		 CN(CC(=O)N1CCCCC1)S(=O)(=O)C; CN(CC(=O)N
    1CCCCC1)[S](C)(=O)=O; O=C(CN(C)S(C)(=O)=
    O)N1CCCCC1    		 N-methyl-N-[2-oxo-2-(piperidin-1-yl)ethyl]methanesulfonamide
    12398
    A1A3T    		 1 C9 H16 N4 InChI=1S/C9H16N4/c1-12-7-
    9(6-11-12)8-13-4-2-10-3-5
    -13/h6-7,10H,2-5,8H2,1H3;
    QQINQSPEYDVMCD-UHFFFAOYSA-N    		 Cn1cc(cn1)CN2CCNCC2; Cn1cc(CN2CCNCC2)cn1 1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazine
    12399
    A1A3U    		 2 C10 H14 N2 InChI=1S/C10H14N2/c1-8(12
    -10-4-5-10)9-3-2-6-11-7-9
    /h2-3,6-8,10,12H,4-5H2,1H
    3/t8-/m0/s1;
    XJCXOPUZWYXCES-QMMMGPOBSA-N    		 C[C@@H](c1cccnc1)NC2CC2; CC(NC1CC1)c1ccc
    nc1; C[CH](NC1CC1)c2cccnc2; C[C@H](NC1CC
    1)c2cccnc2; CC(c1cccnc1)NC2CC2    		 N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanamine
    12400
    A1A3V    		 1 C9 H19 N O InChI=1S/C9H19NO/c1-8(11)
    7-10-9-5-3-2-4-6-9/h8-11H
    ,2-7H2,1H3/t8-/m1/s1;
    HFHPBMVMXFZJNO-MRVPVSSYSA-N    		 C[C@@H](CNC1CCCCC1)O; C[CH](O)CNC1CCCCC1
    ; C[C@@H](O)CNC1CCCCC1; CC(O)CNC1CCCCC1;
    CC(CNC1CCCCC1)O    		 (2R)-1-(cyclohexylamino)propan-2-ol
    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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