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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
    9401
    7MS
    ZINC000027645264    		 4 C20 H32 O4 InChI=1S/C20H32O4/c1-2-18
    (21)19(22)16-14-12-10-8-6
    -4-3-5-7-9-11-13-15-17-20
    (23)24/h3,5-6,8-9,11-12,1
    4,18-19,21-22H,2,4,7,10,1
    3,15-17H2,1H3,(H,23,24)/b
    5-3-,8-6-,11-9-,14-12-/t1
    8-,19-/m1/s1;
    XYDVGNAQQFWZEF-VXNZHGHESA-N    		 CC[C@H]([C@@H](C/C=C\C/C=C\CC=CC/C=C\CCC
    C(=O)O)O)O; CC[C@@H](O)[C@H](O)C\C=C/C\C
    =C/C\C=C/C\C=C/CCCC(O)=O; CC[CH](O)[CH](
    O)CC=CCC=CCC=CCC=CCCCC(O)=O; CCC(O)C(O)C
    [C@H]=CC[C@H]=[C@H]C[C@H]=[C@H]C/C=C\CCC
    C(O)=O; CCC(C(CC=CCC=CCC=CCC=CCCCC(=O)O)
    O)O    		 (5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid
    9402
    7MT    		 43 C20 H23 N5 O4 Tb InChI=1S/C20H25N5O4.Tb/c2
    6-19(27)17-5-1-3-15(22-17
    )13-24-9-7-21-8-10-25(12-
    11-24)14-16-4-2-6-18(23-1
    6)20(28)29;/h1-6,21H,7-14
    H2,(H,26,27)(H,28,29);/q;
    +7/p-2;
    JWLMJALAUZUFRC-UHFFFAOYSA-L    		 c1cc2[n+]3c(c1)C(=O)O[Tb]34567[n+]8c(ccc
    c8C(=O)O4)C[N+]59CC[NH+]6CC[N+]7(C2)CC9;
    O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)C
    c6cccc1[n+]26)[n+]34    		 Tb-Xo4
    9403
    7MU
    CHEMBL4163507
    ZINC000001389101    		 6 C7 H7 Cl N2 O InChI=1S/C7H7ClN2O/c1-9-7
    (11)6-4-5(8)2-3-10-6/h2-4
    H,1H3,(H,9,11);
    BGVBBMZMEKXUTR-UHFFFAOYSA-N    		 CNC(=O)c1cc(Cl)ccn1; CNC(=O)c1cc(ccn1)Cl 4-chloranyl-~{N}-methyl-pyridine-2-carboxamide
    9404
    7MV
    ZINC000584905353    		 1 C23 H18 Cl F N2 O InChI=1S/C23H18ClFN2O/c24
    -20-8-6-17(12-21(20)25)15
    -27-11-10-18-13-19(7-9-22
    (18)27)23(28)26-14-16-4-2
    -1-3-5-16/h1-13H,14-15H2,
    (H,26,28);
    BYYJMWFBVAZQMV-UHFFFAOYSA-N    		 Fc1cc(Cn2ccc3cc(ccc23)C(=O)NCc4ccccc4)cc
    c1Cl; c1ccc(cc1)CNC(=O)c2ccc3c(c2)ccn3Cc
    4ccc(c(c4)F)Cl; C(c1ccccc1)NC(=O)c4ccc3c
    (ccn3Cc2cc(c(cc2)Cl)F)c4    		 N-benzyl-1-[(4-chloro-3-fluorophenyl)methyl]-1H-indole-5-carboxamide
    9405
    7MW
    CHEMBL4171398
    ZINC000032911325    		 2 C9 H11 N O3 InChI=1S/C9H11NO3/c1-3-8(
    11)6-4-7(10-5-6)9(12)13-2
    /h4-5,10H,3H2,1-2H3;
    GMDIDIYLWBUNEW-UHFFFAOYSA-N    		 CCC(=O)c1c[nH]c(c1)C(=O)OC; CCC(=O)c1cc(
    [nH]c1)C(=O)OC    		 methyl 4-propanoyl-1~{H}-pyrrole-2-carboxylate
    9406
    7MX
    CHEMBL4166955
    ZINC000021993459    		 4 C9 H10 Cl N O3 InChI=1S/C9H10ClNO3/c1-3-
    14-9(13)6-5-11(2)8(12)4-7
    (6)10/h4-5H,3H2,1-2H3;
    WGSWOEOJYNQPRP-UHFFFAOYSA-N    		 CCOC(=O)C1=CN(C(=O)C=C1Cl)C; CCOC(=O)C1=
    CN(C)C(=O)C=C1Cl    		 ethyl 4-chloranyl-1-methyl-6-oxidanylidene-pyridine-3-carboxylate
    9407
    7MY
    CHEMBL5305160    		 3 C28 H31 N5 O2 InChI=1S/C28H31N5O2/c1-28
    (2)22-16-29-27(30-19-8-5-
    7-18(15-19)17-32-13-3-4-1
    4-32)31-25(22)33(26(28)35
    )23-12-11-21-20(23)9-6-10
    -24(21)34/h5-10,15-16,23,
    34H,3-4,11-14,17H2,1-2H3,
    (H,29,30,31)/t23-/m0/s1;
    OFIFLUFVENTCNZ-QHCPKHFHSA-N    		 CC1(c2cnc(nc2N(C1=O)C3CCc4c3cccc4O)Nc5cc
    cc(c5)CN6CCCC6)C; c21nc(ncc1C(C)(C(N2C3C
    Cc4c3cccc4O)=O)C)Nc6cc(CN5CCCC5)ccc6; CC
    1(C)C(=O)N([CH]2CCc3c(O)cccc23)c4nc(Nc5c
    ccc(CN6CCCC6)c5)ncc14; CC1(C)C(=O)N([C@H
    ]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c
    5)ncc14; CC1(c2cnc(nc2N(C1=O)[C@H]3CCc4c
    3cccc4O)Nc5cccc(c5)CN6CCCC6)C    		 7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
    9408
    7MZ
    CHEMBL1612460
    ZINC000000170272    		 1 C12 H10 N2 O2 InChI=1S/C12H10N2O2/c1-9(
    15)10-4-2-5-11(8-10)16-12
    -13-6-3-7-14-12/h2-8H,1H3;
    OMHNTGPQUCHKHG-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)Oc2ncccn2; CC(=O)c1cccc(
    Oc2ncccn2)c1    		 1-(3-pyrimidin-2-yloxyphenyl)ethanone
    9409
    7N0
    ZINC000000403345    		 2 C7 H10 O3 InChI=1S/C7H10O3/c8-6-3-1
    -2-5(6)4-7(9)10/h5H,1-4H2
    ,(H,9,10)/t5-/m0/s1;
    OLLLIBGOZUPLOK-YFKPBYRVSA-N    		 OC(=O)C[C@@H]1CCCC1=O; OC(=O)C[CH]1CCCC1
    =O; C1CC(C(=O)C1)CC(=O)O; C1C[C@H](C(=O)
    C1)CC(=O)O    		 2-[(1~{S})-2-oxidanylidenecyclopentyl]ethanoic acid
    9410
    7N1
    CHEMBL3342991
    ZINC000299837587    		 4 C23 H15 F2 N3 O4 InChI=1S/C23H15F2N3O4/c24
    -16-2-4-19(21(11-16)31-8-
    7-28-6-5-22(29)27-23(28)3
    0)32-20-12-17(25)10-15-9-
    14(13-26)1-3-18(15)20/h1-
    6,9-12H,7-8H2,(H,27,29,30
    );
    RQCNWTHUESPRKJ-UHFFFAOYSA-N    		 c2(c1ccc(C#N)cc1cc(c2)F)Oc4ccc(cc4OCCN3C
    =CC(=O)NC3=O)F; Fc1ccc(Oc2cc(F)cc3cc(ccc
    23)C#N)c(OCCN4C=CC(=O)NC4=O)c1; c1cc2c(c
    c1C#N)cc(cc2Oc3ccc(cc3OCCN4C=CC(=O)NC4=O
    )F)F    		 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile
    9411
    7N2
    CHEMBL1329102
    ZINC000006468755    		 1 C23 H16 F3 N3 O2 S InChI=1S/C23H16F3N3O2S/c2
    4-23(25,26)17-7-3-8-18(14
    -17)32(30,31)29-20-10-2-1
    -9-19(20)28-13-5-11-21(28
    )22(29)16-6-4-12-27-15-16
    /h1-15,22H/t22-/m1/s1;
    UAZQZAONUXSURN-JOCHJYFZSA-N    		 FC(F)(F)c1cccc(c1)[S](=O)(=O)N2[CH](c3cc
    cnc3)c4cccn4c5ccccc25; FC(F)(F)c1cccc(c1
    )[S](=O)(=O)N2[C@H](c3cccnc3)c4cccn4c5cc
    ccc25; c1ccc2c(c1)-n3cccc3[C@H](N2S(=O)(
    =O)c4cccc(c4)C(F)(F)F)c5cccnc5; c1ccc2c(
    c1)-n3cccc3C(N2S(=O)(=O)c4cccc(c4)C(F)(F
    )F)c5cccnc5    		 (4~{R})-4-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-4~{H}-pyrrolo[1,2-a]quinoxaline
    9412
    7N3
    ZINC000006909565    		 2 C15 H12 N4 O3 S2 InChI=1S/C15H12N4O3S2/c16
    -12(21)9-5-6-23-14(9)18-1
    1(20)7-24-15-17-10-4-2-1-
    3-8(10)13(22)19-15/h1-6H,
    7H2,(H2,16,21)(H,18,20)(H
    ,17,19,22);
    ZSLPDQIUTTUTDY-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)SCC(=O)Nc3c(ccs3)
    C(=O)N; NC(=O)c1ccsc1NC(=O)CSC2=Nc3ccccc
    3C(=O)N2    		 2-[2-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)sulfanyl]ethanoylamino]thiophene-3-carboxamide
    9413
    7N4    		 1 C13 H11 B Cl F O2 InChI=1S/C13H11BClFO2/c15
    -11-7-10(14-17)5-6-13(11)
    18-8-9-3-1-2-4-12(9)16/h1
    -7,14,17H,8H2;
    XKCHKRXBHQBTGI-UHFFFAOYSA-N    		 B(c1cc(c(cc1)OCc2ccccc2F)Cl)O; B(c1ccc(c
    (c1)Cl)OCc2ccccc2F)O; OBc1ccc(OCc2ccccc2
    F)c(Cl)c1    		 {3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic acid
    9414
    7N5
    CHEMBL3247426
    ZINC000001532776    		 9 C6 H10 O3 InChI=1S/C6H10O3/c1-2-3-4
    -5(7)6(8)9/h2-4H2,1H3,(H,
    8,9);
    XNIHZNNZJHYHLC-UHFFFAOYSA-N    		 CCCCC(=O)C(=O)O; CCCCC(=O)C(O)=O 2-Ketohexanoic acid
    9415
    7N6
    ZINC000001757853    		 2 C6 H12 O3 InChI=1S/C6H12O3/c1-2-3-4
    -5(7)6(8)9/h5,7H,2-4H2,1H
    3,(H,8,9)/t5-/m1/s1;
    NYHNVHGFPZAZGA-RXMQYKEDSA-N    		 CCCC[C@H](C(=O)O)O; CCCCC(C(=O)O)O; CCCC
    [CH](O)C(O)=O; CCCC[C@@H](O)C(O)=O    		 (2R)-2-hydroxyhexanoic acid
    9416
    7N7
    CHEMBL141079
    ZINC000169743269    		 1 C10 H9 B O2 InChI=1S/C10H9BO2/c12-11(
    13)10-6-5-8-3-1-2-4-9(8)7
    -10/h1-7,12-13H;
    KPTRDYONBVUWPD-UHFFFAOYSA-N    		 B(c1ccc2ccccc2c1)(O)O; c1c2c(cc(B(O)O)c1
    )cccc2; OB(O)c1ccc2ccccc2c1    		 naphthalen-2-ylboronic acid
    9417
    7N8
    CHEMBL125582
    ZINC000169743223    		 1 C9 H12 B N O4 InChI=1S/C9H12BNO4/c11-8(
    9(12)13)5-6-1-3-7(4-2-6)1
    0(14)15/h1-4,8,14-15H,5,1
    1H2,(H,12,13)/t8-/m0/s1;
    NFIVJOSXJDORSP-QMMMGPOBSA-N    		 B(c1ccc(cc1)C[C@@H](C(=O)O)N)(O)O; N[CH]
    (Cc1ccc(cc1)B(O)O)C(O)=O; B(c1ccc(cc1)CC
    (C(=O)O)N)(O)O; N[C@@H](Cc1ccc(cc1)B(O)O
    )C(O)=O    		 4-Borono-L-phenylalanine
    9418
    7N9    		 2 C8 H11 Cl N O InChI=1S/C8H10ClNO/c1-11-
    8-3-2-7(9)4-6(8)5-10/h2-4
    H,5,10H2,1H3/p+1;
    GIGGUFCYUVFLJZ-UHFFFAOYSA-O    		 COc1ccc(cc1C[NH3+])Cl; COc1ccc(Cl)cc1C[N
    H3+]    		 (5-chloranyl-2-methoxy-phenyl)methylazanium
    9419
    7NA
    ZINC000058638424    		 2 C13 H12 O4 InChI=1S/C13H12O4/c1-7-5-
    8(17-2)6-10-9(7)3-4-11(14
    )12(10)13(15)16/h3-6,14H,
    1-2H3,(H,15,16);
    LYGUXQMPYLCEGL-UHFFFAOYSA-N    		 Cc1cc(cc2c1ccc(c2C(=O)O)O)OC; COc1cc(C)c
    2ccc(O)c(C(O)=O)c2c1; O=C(O)c1c2c(ccc1O)
    c(cc(OC)c2)C    		 2-hydroxy-7-methoxy-5-methyl naphthoic acid;
    2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylic acid
    9420
    7NB
    CHEMBL3828074
    DB15403    		 2 C30 H33 F N8 O2 S InChI=1S/C30H33FN8O2S/c1-
    4-24-29(35(3)30-34-27(25(
    14-32)42-30)20-5-7-21(31)
    8-6-20)39-15-22(13-19(2)2
    8(39)33-24)37-11-9-36(10-
    12-37)18-26(41)38-16-23(4
    0)17-38/h5-8,13,15,23,40H
    ,4,9-12,16-18H2,1-3H3;
    REQQVBGILUTQNN-UHFFFAOYSA-N    		 CCc1nc2n(cc(cc2C)N3CCN(CC3)CC(=O)N4CC(O)
    C4)c1N(C)c5sc(C#N)c(n5)c6ccc(F)cc6; CCc1
    c(n2cc(cc(c2n1)C)N3CCN(CC3)CC(=O)N4CC(C4
    )O)N(C)c5nc(c(s5)C#N)c6ccc(cc6)F    		 2-[[2-ethyl-8-methyl-6-[4-[2-(3-oxidanylazetidin-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
    9421
    7NC
    CHEMBL5092608
    ZINC000009833200    		 2 C17 H14 N2 O2 S InChI=1S/C17H14N2O2S/c1-1
    1-9-16(21)19-17(18-11)22-
    10-15(20)14-8-4-6-12-5-2-
    3-7-13(12)14/h2-9H,10H2,1
    H3,(H,18,19,21);
    KKPLVAUVHOSUPR-UHFFFAOYSA-N    		 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3ccccc23;
    CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3c2cccc3    		 4-methyl-2-(2-naphthalen-1-yl-2-oxidanylidene-ethyl)sulfanyl-1~{H}-pyrimidin-6-one
    9422
    7ND
    ZINC000169964610    		 1 C12 H10 B Br O3 InChI=1S/C12H10BBrO3/c14-
    10-6-9(13(15)16)7-12(8-10
    )17-11-4-2-1-3-5-11/h1-8,
    15-16H;
    AMTOJYMQDUXNJR-UHFFFAOYSA-N    		 OB(O)c1cc(Br)cc(Oc2ccccc2)c1; B(c1cc(cc(
    c1)Br)Oc2ccccc2)(O)O; Brc1cc(cc(c1)B(O)O
    )Oc2ccccc2    		 (3-bromo-5-phenoxyphenyl)boronic acid
    9423
    7NE
    CHEMBL2431496
    ZINC000101701041    		 1 C17 H15 N O4 InChI=1S/C17H15NO4/c1-2-2
    1-17(20)15-14(19)10-22-16
    (15)18-13-8-7-11-5-3-4-6-
    12(11)9-13/h3-9,18H,2,10H
    2,1H3;
    KDQAZKWASGPNFD-UHFFFAOYSA-N    		 CCOC(=O)C1=C(Nc2ccc3ccccc3c2)OCC1=O; CCO
    C(=O)C1=C(OCC1=O)Nc2ccc3ccccc3c2    		 ethyl 2-(naphthalen-2-ylamino)-4-oxidanylidene-furan-3-carboxylate
    9424
    7NF
    ZINC000040435366    		 0 C7 H7 N O4 S InChI=1S/C7H7NO4S/c1-2-12
    -7(11)5-8-4(3-13-5)6(9)10
    /h3H,2H2,1H3,(H,9,10);
    CDZCZDWBECKRKA-UHFFFAOYSA-N    		 CCOC(=O)c1scc(n1)C(O)=O; CCOC(=O)c1nc(cs
    1)C(=O)O    		 2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid
    9425
    7NG
    CHEMBL4278546    		 2 C28 H29 F N4 O3 InChI=1S/C28H29FN4O3/c1-6
    -31-24-20(17-8-7-9-18(14-
    17)25(34)33-28(2,3)4)15-2
    1-22(26(35)30-5)23(36-27(
    21)32-24)16-10-12-19(29)1
    3-11-16/h7-15H,6H2,1-5H3,
    (H,30,35)(H,31,32)(H,33,3
    4);
    WDGCNGHMLOOKQZ-UHFFFAOYSA-N    		 CCNc1nc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4
    cccc(c4)C(=O)NC(C)(C)C; c24oc(c1ccc(cc1)
    F)c(C(=O)NC)c2cc(c3cccc(c3)C(=O)NC(C)(C)
    C)c(n4)NCC; CCNc1c(cc2c(c(oc2n1)c3ccc(cc
    3)F)C(=O)NC)c4cccc(c4)C(=O)NC(C)(C)C    		 5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
    9426
    7NH
    DB07247
    ZINC000014956591    		 1 C21 H18 N4 O2 InChI=1S/C21H18N4O2/c22-2
    1(27)24-11-13-3-1-4-14(9-
    13)16-5-2-6-17(20(16)26)1
    9-10-15-12-23-8-7-18(15)2
    5-19/h1-10,12,25-26H,11H2
    ,(H3,22,24,27);
    SRPOHNDQBDHONJ-UHFFFAOYSA-N    		 NC(=O)NCc1cccc(c1)c2cccc(c2O)c3[nH]c4ccn
    cc4c3; c1cc(cc(c1)c2cccc(c2O)c3cc4cnccc4
    [nH]3)CNC(=O)N; O=C(N)NCc1cccc(c1)c4cccc
    (c3cc2c(ccnc2)n3)c4O    		 [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA
    9427
    7NI
    CHEMBL247378
    DB02207
    ZINC000006473422    		 6 C7 H5 N3 O2 InChI=1S/C7H5N3O2/c11-10(
    12)6-3-1-2-5-4-8-9-7(5)6/
    h1-4H,(H,8,9);
    PQCAUHUKTBHUSA-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc2cn[nH]c12; c1cc2cn[nH
    ]c2c(c1)[N+](=O)[O-]; [O-][N+](=O)c1cccc
    2c1nnc2    		 7-NITROINDAZOLE
    9428
    7NJ
    ZINC000169913268    		 1 C7 H8 B Br O2 InChI=1S/C7H8BBrO2/c1-5-2
    -3-6(8(10)11)4-7(5)9/h2-4
    ,10-11H,1H3;
    VBESRPDPCSIDEN-UHFFFAOYSA-N    		 Brc1c(ccc(c1)B(O)O)C; B(c1ccc(c(c1)Br)C)
    (O)O; Cc1ccc(cc1Br)B(O)O    		 (3-bromo-4-methylphenyl)boronic acid
    9429
    7NL
    CHEMBL5089133    		 1 C31 H32 F2 N6 O2 InChI=1S/C31H32F2N6O2/c32
    -19-12-31(8-3-9-39(31)14-
    19)17-41-30-36-28-25(29(3
    7-30)38-15-20-6-7-21(16-3
    8)35-20)13-34-27(26(28)33
    )24-11-22(40)10-18-4-1-2-
    5-23(18)24/h1-2,4-5,10-11
    ,13,19-21,35,40H,3,6-9,12
    ,14-17H2/t19-,20-,21+,31+
    /m1/s1;
    LRWPFUDCDOHRDC-NSLMUOPJSA-N    		 Oc1cc2ccccc2c(c1)c3ncc4c(nc(OC[C]56CCCN5
    C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](C7)N8;
    c1ccc2c(c1)cc(cc2c3c(c4c(cn3)c(nc(n4)OC[
    C@@]56CCCN5C[C@@H](C6)F)N7C[C@H]8CC[C@@H
    ](C7)N8)F)O; c1ccc2c(c1)cc(cc2c3c(c4c(cn
    3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CC8CCC(C7)
    N8)F)O; FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2
    c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccccc21; O
    c1cc2ccccc2c(c1)c3ncc4c(nc(OC[C@@]56CCCN
    5C[C@H](F)C6)nc4c3F)N7C[C@H]8CC[C@@H](C7
    )N8    		 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
    9430
    7NM    		 1 C14 H15 B O2 InChI=1S/C14H15BO2/c1-11-
    7-8-13(15-16)9-14(11)17-1
    0-12-5-3-2-4-6-12/h2-9,15
    -16H,10H2,1H3;
    AGVGVUFVBCPZKW-UHFFFAOYSA-N    		 Cc2c(OCc1ccccc1)cc(cc2)BO; B(c1ccc(c(c1)
    OCc2ccccc2)C)O; Cc1ccc(BO)cc1OCc2ccccc2    		 [3-(benzyloxy)-4-methylphenyl]borinic acid
    9431
    7NO
    ZINC000535385387    		 1 C15 H23 N6 O8 P S InChI=1S/C15H23N6O8PS/c1-
    31-3-2-7(16)15(23)29-11-8
    (4-27-30(24,25)26)28-14(1
    0(11)22)21-6-20-9-12(17)1
    8-5-19-13(9)21/h5-8,10-11
    ,14,22H,2-4,16H2,1H3,(H2,
    17,18,19)(H2,24,25,26)/t7
    -,8+,10+,11+,14+/m0/s1;
    QTJGZHBCXHRMIV-TWBCTODHSA-N    		 CSCCC(C(=O)OC1C(OC(C1O)n2cnc3c2ncnc3N)CO
    P(=O)(O)O)N; CSCC[C@@H](C(=O)O[C@@H]1[C@
    H](O[C@H]([C@@H]1O)n2cnc3c2ncnc3N)COP(=O
    )(O)O)N; CSCC[C@H](N)C(=O)O[C@@H]1[C@@H]
    (CO[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(N
    )ncnc23; CSCC[CH](N)C(=O)O[CH]1[CH](CO[P
    ](O)(O)=O)O[CH]([CH]1O)n2cnc3c(N)ncnc23    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] (2~{S})-2-azanyl-4-methylsulfanyl-butanoate
    9432
    7NP    		 1 C12 H14 O2 InChI=1S/C12H14O2/c1-8-3-
    4-9-5-6-10(14-2)7-11(9)12
    (8)13/h5-8H,3-4H2,1-2H3/t
    8-/m0/s1;
    YVPRDJIRFPVNJW-QMMMGPOBSA-N    		 COc1ccc2CC[C@H](C)C(=O)c2c1; COc1ccc2CC[
    CH](C)C(=O)c2c1; CC1CCc2ccc(cc2C1=O)OC;
    C[C@H]1CCc2ccc(cc2C1=O)OC; O=C2c1c(ccc(O
    C)c1)CCC2C    		 (2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one;
    Bound form of 7-METHOXY-2-(PIPERIDIN-1-YLMETHYL)-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE HYDROCHLORDIDE
    9433
    7NQ    		 3 C13 H15 N3 O2 InChI=1S/C13H15N3O2/c1-3-
    11(17)15-13-14-10-8-6-5-7
    -9(10)12(16-13)18-4-2/h5-
    8H,3-4H2,1-2H3,(H,14,15,1
    6,17);
    BLXSSFGQMIYBHD-UHFFFAOYSA-N    		 CCOc1nc(NC(=O)CC)nc2ccccc12; CCC(=O)Nc1n
    c2ccccc2c(n1)OCC    		 ~{N}-(4-ethoxyquinazolin-2-yl)propanamide
    9434
    7NR
    CHEMBL4765024    		 1 C18 H36 O3 InChI=1S/C18H36O3/c1-2-3-
    4-5-6-8-11-14-17(19)15-12
    -9-7-10-13-16-18(20)21/h1
    7,19H,2-16H2,1H3,(H,20,21
    )/t17-/m0/s1;
    RKHXDCVAPIMDMG-KRWDZBQOSA-N    		 CCCCCCCCC[C@H](O)CCCCCCCC(O)=O; CCCCCCCC
    CC(CCCCCCCC(=O)O)O; CCCCCCCCC[C@@H](CCCC
    CCCC(=O)O)O; CCCCCCCCC[CH](O)CCCCCCCC(O)
    =O    		 9-Hydroxyoctadecanoic acid;
    9-Hydroxystearic acid
    9435
    7NS    		 2 C10 H13 B Br N O InChI=1S/C10H13BBrNO/c12-
    9-5-8(11-14)6-10(7-9)13-3
    -1-2-4-13/h5-7,11,14H,1-4
    H2;
    NSKSGJKZESIODM-UHFFFAOYSA-N    		 OBc1cc(Br)cc(c1)N2CCCC2; Brc1cc(BO)cc(c1
    )N2CCCC2; B(c1cc(cc(c1)Br)N2CCCC2)O    		 [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
    9436
    7NT    		 1 C13 H16 N4 O2 S InChI=1S/C13H16N4O2S/c1-2
    -10(18)14-13-15-11(17-4-6
    -19-7-5-17)9-3-8-20-12(9)
    16-13/h3,8H,2,4-7H2,1H3,(
    H,14,15,16,18);
    SJILNVMIBFUZCH-UHFFFAOYSA-N    		 CCC(=O)Nc1nc(c2ccsc2n1)N3CCOCC3; CCC(=O)
    Nc1nc2sccc2c(n1)N3CCOCC3    		 ~{N}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propanamide
    9437
    7NU    		 4 C13 H16 O6 InChI=1S/C13H16O6/c14-9-1
    0(15)12(8-6-17-8)19-13(11
    (9)16)18-7-4-2-1-3-5-7/h1
    -5,8-16H,6H2/t8-,9+,10-,1
    1-,12-,13-/m1/s1;
    BGULDTQQEDQGRU-LREJFELKSA-N    		 c1ccc(cc1)OC2C(C(C(C(O2)C3CO3)O)O)O; c1c
    cc(cc1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O
    2)[C@H]3CO3)O)O)O; O[CH]1[CH](O)[CH](O[C
    H]([CH]2CO2)[CH]1O)Oc3ccccc3; O[C@@H]1[C
    @@H](O)[C@@H](O[C@H]([C@H]2CO2)[C@@H]1O)
    Oc3ccccc3    		 phenyl 6,7-anhydro-D-glycero-beta-D-galacto-heptopyranoside;
    Phenyl 6,7-dideoxy-6,7-epoxy-beta-D-galacto-heptopyranoside(6D);
    phenyl 6,7-anhydro-D-glycero-beta-D-galacto-heptoside;
    phenyl 6,7-anhydro-D-glycero-D-galacto-heptoside;
    phenyl 6,7-anhydro-D-glycero-galacto-heptoside
    9438
    7NV
    ZINC000095921225    		 4 C23 H27 N3 O6 InChI=1S/C23H27N3O6/c1-3-
    4-12-24-21(27)19(15-8-6-5
    -7-9-15)25-23(30)26(2)13-
    16-10-11-17-20(32-14-31-1
    7)18(16)22(28)29/h5-11,19
    H,3-4,12-14H2,1-2H3,(H,24
    ,27)(H,25,30)(H,28,29)/t1
    9-/m0/s1;
    LNHFUNPGWROCBL-IBGZPJMESA-N    		 CCCCNC(=O)[C@H](c1ccccc1)NC(=O)N(C)Cc2cc
    c3c(c2C(=O)O)OCO3; CCCCNC(=O)C(c1ccccc1)
    NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3; CCCCNC
    (=O)[CH](NC(=O)N(C)Cc1ccc2OCOc2c1C(O)=O)
    c3ccccc3; O=C(NCCCC)C(c1ccccc1)NC(=O)N(C
    )Cc2ccc3OCOc3c2C(=O)O; CCCCNC(=O)[C@@H](
    NC(=O)N(C)Cc1ccc2OCOc2c1C(O)=O)c3ccccc3    		 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
    9439
    7NW
    CHEMBL5186679
    ZINC000000158613    		 0 C5 H5 N O2 S InChI=1S/C5H5NO2S/c1-3-6-
    4(2-9-3)5(7)8/h2H,1H3,(H,
    7,8);
    ZHDRDZMTEOIWSX-UHFFFAOYSA-N    		 Cc1scc(n1)C(O)=O; Cc1nc(cs1)C(=O)O 2-methyl-1,3-thiazole-4-carboxylic acid
    9440
    7NX    		 0 C8 H14 O3 InChI=1S/C8H14O3/c9-8(10)
    11-6-7-4-2-1-3-5-7/h7H,1-
    6H2,(H,9,10);
    GPTIZNPODRMHFN-UHFFFAOYSA-N    		 C1CCC(CC1)COC(=O)O; OC(=O)OCC1CCCCC1 cyclohexylmethyl hydrogen carbonate
    9441
    7NZ
    CHEMBL5093274    		 1 C31 H32 F2 N6 O2 InChI=1S/C31H32F2N6O2/c32
    -19-12-31(8-3-9-39(31)14-
    19)17-41-30-36-28-25(29(3
    7-30)38-15-20-6-7-21(16-3
    8)35-20)13-34-27(26(28)33
    )24-11-22(40)10-18-4-1-2-
    5-23(18)24/h1-2,4-5,10-11
    ,13,19-21,35,40H,3,6-9,12
    ,14-17H2/t19-,20-,21+,31+
    /m0/s1;
    LRWPFUDCDOHRDC-CNCWQBBASA-N    		 c1ccc2c(c1)cc(cc2c3c(c4c(cn3)c(nc(n4)OC[
    C@]56CCCN5C[C@H](C6)F)N7C[C@H]8CC[C@@H](
    C7)N8)F)O; Oc1cc2ccccc2c(c1)c3ncc4c(nc(O
    C[C]56CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[
    CH](C7)N8; c1ccc2c(c1)cc(cc2c3c(c4c(cn3)
    c(nc(n4)OCC56CCCN5CC(C6)F)N7CC8CCC(C7)N8
    )F)O; FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(
    n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccccc21; Oc1
    cc2ccccc2c(c1)c3ncc4c(nc(OC[C@]56CCCN5C[
    C@@H](F)C6)nc4c3F)N7C[C@@H]8CC[C@H](C7)N
    8    		 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
    9442
    7O0    		 1 C22 H18 O3 InChI=1S/C22H18O3/c23-21-
    11-9-17(10-12-22(24)25)15
    -20(21)19-8-4-7-18(14-19)
    13-16-5-2-1-3-6-16/h1-12,
    14-15,23H,13H2,(H,24,25)/
    b12-10+;
    WOWLBKWVURQFNH-ZRDIBKRKSA-N    		 OC(=O)C=Cc1ccc(O)c(c1)c2cccc(Cc3ccccc3)c
    2; c1ccc(cc1)Cc2cccc(c2)c3cc(ccc3O)C=CC(
    =O)O; OC(=O)/C=C/c1ccc(O)c(c1)c2cccc(Cc3
    ccccc3)c2; c1ccc(cc1)Cc2cccc(c2)c3cc(ccc
    3O)/C=C/C(=O)O    		 (~{E})-3-[4-oxidanyl-3-[3-(phenylmethyl)phenyl]phenyl]prop-2-enoic acid
    9443
    7O2
    CHEMBL4065841    		 2 C35 H40 N3 O4 P InChI=1S/C35H40N3O4P/c36-
    33(22-21-26-13-5-1-6-14-2
    6)43(41,42)25-30(35(40)38
    -32(34(37)39)23-27-15-7-2
    -8-16-27)24-31(28-17-9-3-
    10-18-28)29-19-11-4-12-20
    -29/h1-20,30-33H,21-25,36
    H2,(H2,37,39)(H,38,40)(H,
    41,42)/t30-,32+,33-/m1/s1;
    FDAGDZVCWKCEEX-NGYIUDBNSA-N    		 c1ccc(cc1)CCC(N)P(=O)(CC(CC(c2ccccc2)c3c
    cccc3)C(=O)NC(Cc4ccccc4)C(=O)N)O; N[C@@H
    ](CCc1ccccc1)[P](O)(=O)C[C@@H](CC(c2cccc
    c2)c3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(N)=
    O; N[CH](CCc1ccccc1)[P](O)(=O)C[CH](CC(c
    2ccccc2)c3ccccc3)C(=O)N[CH](Cc4ccccc4)C(
    N)=O; c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](
    CC(c2ccccc2)c3ccccc3)C(=O)N[C@@H](Cc4ccc
    cc4)C(=O)N)O    		 [(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
    9444
    7O3    		 4 C16 H12 Cl2 N4 O2 InChI=1S/C16H12Cl2N4O2/c1
    7-7-15(24)21-9-1-3-11-13(
    5-9)19-8-20-16(11)22-14-6
    -10(23)2-4-12(14)18/h1-6,
    8,23H,7H2,(H,21,24)(H,19,
    20,22);
    GVQPPCNXPVHIRJ-UHFFFAOYSA-N    		 c1cc2c(cc1NC(=O)CCl)ncnc2Nc3cc(ccc3Cl)O;
    Oc1ccc(Cl)c(Nc2ncnc3cc(NC(=O)CCl)ccc23)
    c1    		 2-chloranyl-~{N}-[4-[(2-chloranyl-5-oxidanyl-phenyl)amino]quinazolin-7-yl]ethanamide
    9445
    7O4
    CHEMBL1502137
    ZINC000004692723    		 2 C8 H6 N2 O3 InChI=1S/C8H6N2O3/c11-8(1
    2)6-4-5(9-10-6)7-2-1-3-13
    -7/h1-4H,(H,9,10)(H,11,12
    );
    GKPSFQIKCROJOB-UHFFFAOYSA-N    		 OC(=O)c1[nH]nc(c1)c2occc2; c1cc(oc1)c2cc
    ([nH]n2)C(=O)O; c1c(occ1)c2nnc(c2)C(=O)O    		 3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid
    9446
    7O5    		 0 C5 H10 N2 O3 S InChI=1S/C5H10N2O3S/c6-3(
    5(9)10)1-7-4(8)2-11/h3,11
    H,1-2,6H2,(H,7,8)(H,9,10)
    /t3-/m0/s1;
    LNQIHWPIWBFOEO-VKHMYHEASA-N    		 C([C@@H](C(=O)O)N)NC(=O)CS; N[CH](CNC(=O
    )CS)C(O)=O; C(C(C(=O)O)N)NC(=O)CS; N[C@@
    H](CNC(=O)CS)C(O)=O    		 (2~{S})-2-azanyl-3-(2-sulfanylethanoylamino)propanoic acid
    9447
    7O6
    ZINC000584905444    		 1 C17 H20 N4 O10 P InChI=1S/C17H19N4O10P/c1-
    7-2-9-10(3-8(7)5-22)21(15
    -13(18-9)16(26)20-17(27)1
    9-15)4-11(23)14(25)12(24)
    6-31-32(28,29)30/h2-3,5,1
    1-12,14,23-25H,4,6H2,1H3,
    (H3,20,26,27,28,29,30)/p+
    1/t11-,12+,14-/m1/s1;
    TZAPMZFMEMVUSE-MBNYWOFBSA-O    		 Cc1cc2c(cc1C=O)[n+](c3c(n2)C(=O)NC(=O)N3
    )C[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O; C
    c1cc2nc3C(=O)NC(=O)Nc3[n+](C[C@@H](O)[C@
    @H](O)[C@@H](O)CO[P](O)(O)=O)c2cc1C=O; C
    c1cc2c(cc1C=O)[n+](c3c(n2)C(=O)NC(=O)N3)
    CC(C(C(COP(=O)(O)O)O)O)O; Cc1cc2nc3C(=O)
    NC(=O)Nc3[n+](C[CH](O)[CH](O)[CH](O)CO[P
    ](O)(O)=O)c2cc1C=O    		 [(2~{S},3~{R},4~{R})-5-[8-methanoyl-7-methyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-ium-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
    9448
    7O7    		 4 C33 H42 N4 O7 S2 InChI=1S/C33H42N4O7S2/c1-
    19(2)15-37(46(40,41)23-10
    -11-26-29(14-23)45-32(35-
    26)34-22-8-9-22)16-28(38)
    27(12-20-6-4-3-5-7-20)36-
    33(39)44-30-21-13-24-25(3
    0)18-43-31(24)42-17-21/h3
    -7,10-11,14,19,21-22,24-2
    5,27-28,30-31,38H,8-9,12-
    13,15-18H2,1-2H3,(H,34,35
    )(H,36,39)/t21-,24-,25-,2
    7+,28-,30+,31+/m1/s1;
    VXTSDGOABSRKIR-BLFKHSGCSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C
    @H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)
    S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7; c2(nc1
    ccc(cc1s2)S(N(CC(C)C)CC(C(Cc3ccccc3)NC(=
    O)OC5C6COC4C6CC5CO4)O)(=O)=O)NC7CC7; CC(
    C)CN(CC(C(Cc1ccccc1)NC(=O)OC2C3CC4C2COC4
    OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7;
    CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[C
    H]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O
    )c5ccc6nc(NC7CC7)sc6c5; CC(C)CN(C[C@@H](
    O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2[C@H]3CO[
    C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6
    nc(NC7CC7)sc6c5    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
    9449
    7O8
    CHEMBL3947437    		 1 C11 H10 Cl N O2 S3 InChI=1S/C11H10ClNO2S3/c1
    2-9-3-1-8(2-4-9)7-16-10-5
    -6-11(17-10)18(13,14)15/h
    1-6H,7H2,(H2,13,14,15);
    YITSBZGLCZKZEB-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(SCc2ccc(Cl)cc2)cc1; c1c
    c(ccc1CSc2ccc(s2)S(=O)(=O)N)Cl    		 5-[(4-chlorophenyl)methylsulfanyl]thiophene-2-sulfonamide
    9450
    7O9
    CHEMBL1257519
    ZINC000035636045    		 7 C19 H17 F3 N2 O6 InChI=1S/C19H17F3N2O6/c20
    -19(21,22)12-6-4-11(5-7-1
    2)16(25)24-13-3-1-2-10(8-
    13)9-30-15(18(28)29)14(23
    )17(26)27/h1-8,14-15H,9,2
    3H2,(H,24,25)(H,26,27)(H,
    28,29)/t14-,15-/m0/s1;
    LPWONNPEPDHEAI-GJZGRUSLSA-N    		 N[CH]([CH](OCc1cccc(NC(=O)c2ccc(cc2)C(F)
    (F)F)c1)C(O)=O)C(O)=O; N[C@@H]([C@H](OCc
    1cccc(NC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O
    )C(O)=O; c1cc(cc(c1)NC(=O)c2ccc(cc2)C(F)
    (F)F)COC(C(C(=O)O)N)C(=O)O; c1cc(cc(c1)N
    C(=O)c2ccc(cc2)C(F)(F)F)CO[C@@H]([C@@H](
    C(=O)O)N)C(=O)O    		 (2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid
    9451
    7OA    		 13 C33 H40 F2 N4 O7 S2 InChI=1S/C33H40F2N4O7S2/c
    1-17(2)13-39(48(42,43)23-
    5-6-26-29(12-23)47-32(37-
    26)36-22-3-4-22)14-28(40)
    27(9-18-7-20(34)11-21(35)
    8-18)38-33(41)46-30-19-10
    -24-25(30)16-45-31(24)44-
    15-19/h5-8,11-12,17,19,22
    ,24-25,27-28,30-31,40H,3-
    4,9-10,13-16H2,1-2H3,(H,3
    6,37)(H,38,41)/t19-,24-,2
    5-,27+,28-,30+,31+/m1/s1;
    ARWGTMGGJGADTI-VFGYXJDYSA-N    		 CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2C3
    CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c(c5)sc(n6
    )NC7CC7; CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F
    )cc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C
    @@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7
    )sc6c5; c1c(cc(cc1F)F)CC(C(CN(CC(C)C)S(c
    2ccc3c(c2)sc(n3)NC4CC4)(=O)=O)O)NC(=O)OC
    5C7COC6C7CC5CO6; CC(C)CN(C[C@H]([C@H](Cc
    1cc(cc(c1)F)F)NC(=O)O[C@H]2[C@@H]3C[C@@H
    ]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O)c5ccc6c(
    c5)sc(n6)NC7CC7; CC(C)CN(C[CH](O)[CH](Cc
    1cc(F)cc(F)c1)NC(=O)O[CH]2[CH]3CO[CH]4OC
    [CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC7CC7)
    sc6c5
    9452
    7OB    		 10 C20 H13 F3 N4 O2 InChI=1S/C20H13F3N4O2/c21
    -20(22,23)15-5-3-4-14(8-1
    5)17-18(28)26-7-2-1-6-16(
    26)27(19(17)29)11-13-9-24
    -12-25-10-13/h1-10,12H,11
    H2;
    LHZOTJOOBRODLL-UHFFFAOYSA-N    		 [O-]C1=C(C(=O)N2C=CC=CC2=[N+]1Cc3cncnc3)
    c4cccc(c4)C(F)(F)F; c1cc(cc(c1)C(F)(F)F)
    C2=C([N+](=C3C=CC=CN3C2=O)Cc4cncnc4)[O-]    		 4-oxidanylidene-1-(pyrimidin-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-1-ium-2-olate;
    Triflumezopyrim
    9453
    7OC    		 8 C39 H72 O5 InChI=1S/C39H72O5/c1-3-5-
    7-9-11-13-15-17-19-21-23-
    25-27-29-31-33-38(41)43-3
    5-37(40)36-44-39(42)34-32
    -30-28-26-24-22-20-18-16-
    14-12-10-8-6-4-2/h15-18,3
    7,40H,3-14,19-36H2,1-2H3/
    b17-15+,18-16+;
    YVMVBCNUZPOELF-YTEMWHBBSA-N    		 CCCCCCCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCC
    CCC=CCCCCCCC)O; CCCCCCC\C=C\CCCCCCCCC(=O
    )OC[C@H](O)COC(=O)CCCCCCCC/C=C/CCCCCCC;
    CCCCCCC/C=C/CCCCCCCCC(=O)OCC(O)COC(=O)CC
    CCCCCC/C=C/CCCCCCC; CCCCCCCC=CCCCCCCCCC(
    =O)OC[CH](O)COC(=O)CCCCCCCCC=CCCCCCCC    		 [3-[(~{E})-octadec-10-enoyl]oxy-2-oxidanyl-propyl] (~{E})-octadec-10-enoate
    9454
    7OD    		 1 C8 H14 O3 InChI=1S/C8H14O3/c1-3-7(9
    )5-4-6(2)8(10)11/h4,7,9H,
    3,5H2,1-2H3,(H,10,11)/b6-
    4+/t7-/m1/s1;
    FUDLYCKELQYCSU-PTYLAXBQSA-N    		 CC[CH](O)CC=C(C)C(O)=O; CC[C@@H](O)C\C=C
    (C)\C(O)=O; CCC(CC=C(C)C(=O)O)O; CC[C@H]
    (C/C=C(\C)/C(=O)O)O; O=C(O)C(C)=[C@H]CC(
    O)CC    		 (2E,5R)-5-hydroxy-2-methylhept-2-enoic acid
    9455
    7OE
    CHEMBL5087229    		 1 C33 H32 F2 N6 O InChI=1S/C33H32F2N6O/c1-2
    -23-26(34)11-8-20-6-3-7-2
    4(27(20)23)29-28(35)30-25
    (16-36-29)31(40-17-21-9-1
    0-22(18-40)37-21)39-32(38
    -30)42-19-33-12-4-14-41(3
    3)15-5-13-33/h1,3,6-8,11,
    16,21-22,37H,4-5,9-10,12-
    15,17-19H2/t21-,22+;
    ZTNYCXFMFVBHIY-SZPZYZBQSA-N    		 C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)
    OCC56CCCN5CCC6)N7C[C@H]8CC[C@@H](C7)N8)F
    )F; Fc1ccc2cccc(c3ncc4c(nc(OCC56CCCN5CCC
    6)nc4c3F)N7C[CH]8CC[CH](C7)N8)c2c1C#C; C
    #Cc1c2c(ccc1F)cccc2c1ncc2c(nc(nc2N2CC3CC
    C(N3)C2)OCC23CCCN3CCC2)c1F; C#Cc1c(ccc2c
    1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC
    C6)N7CC8CCC(C7)N8)F)F; Fc1ccc2cccc(c3ncc
    4c(nc(OCC56CCCN5CCC6)nc4c3F)N7C[C@@H]8CC
    [C@H](C7)N8)c2c1C#C    		 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine
    9456
    7OF    		 10 C13 H9 Cl F3 N3 O InChI=1S/C13H9ClF3N3O/c14
    -10-5-4-9(7-18-10)8-20-6-
    2-1-3-11(20)19-12(21)13(1
    5,16)17/h1-7H,8H2/b19-11+;
    DHQKLWKZSFCKTA-YBFXNURJSA-N    		 c1cc(ncc1CN2C=CC=CC2=NC(=O)C(F)(F)F)Cl;
    c1cc(ncc1CN\2C=CC=C/C2=N\C(=O)C(F)(F)F)C
    l; FC(F)(F)C(=O)N=C1C=CC=CN1Cc2ccc(Cl)nc
    2    		 (~{N}~{E})-~{N}-[1-[(6-chloranylpyridin-3-yl)methyl]pyridin-2-ylidene]-2,2,2-tris(fluoranyl)ethanamide
    9457
    7OG
    CHEMBL4076035
    ZINC000584905442    		 4 C22 H21 N5 O InChI=1S/C22H21N5O/c1-15-
    11-20(27-22(25-15)23-14-2
    4-27)19-7-4-10-26(13-19)2
    1(28)18-9-8-16-5-2-3-6-17
    (16)12-18/h2-3,5-6,8-9,11
    -12,14,19H,4,7,10,13H2,1H
    3/t19-/m0/s1;
    TXIOKRWXRUIBEA-IBGZPJMESA-N    		 Cc1cc([CH]2CCCN(C2)C(=O)c3ccc4ccccc4c3)n
    5ncnc5n1; Cc1cc(n2c(n1)ncn2)[C@H]3CCCN(C
    3)C(=O)c4ccc5ccccc5c4; Cc1cc(n2c(n1)ncn2
    )C3CCCN(C3)C(=O)c4ccc5ccccc5c4; Cc1cc([C
    @H]2CCCN(C2)C(=O)c3ccc4ccccc4c3)n5ncnc5n
    1; c51ncnn1c(C4CN(C(c3ccc2c(cccc2)c3)=O)
    CCC4)cc(C)n5    		 [(3S)-3-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](naphthalen-2-yl)methanone
    9458
    7OH    		 4 C40 H24 Fe N8 InChI=1S/C40H24N8.Fe/c1-2
    -30-38(26-11-19-42-20-12-
    26)32-5-6-34(47-32)40(28-
    15-23-44-24-16-28)36-8-7-
    35(48-36)39(27-13-21-43-2
    2-14-27)33-4-3-31(46-33)3
    7(29(1)45-30)25-9-17-41-1
    8-10-25;/h1-24H;/q-2;+2/b
    37-29-,37-31-,38-30-,38-3
    2-,39-33-,39-35-,40-34-,4
    0-36-;;
    DUVWLFDRXHMGJM-GFPSKMGBSA-N    		 c1cc2n3c1C(=C4C=CC5=[N]4[Fe]36N7C(=C5c8c
    cncc8)C=CC7=C(C9=[N]6C(=C2c1ccncc1)C=C9)
    c1ccncc1)c1ccncc1; [Fe]1N2C3=C(c4ccncc4)
    C5=NC(=C(c6ccncc6)c7ccc(n17)C(=C8C=CC(=N
    8)C(=C2C=C3)c9ccncc9)c%10ccncc%10)C=C5    		 Fe-Tetra(4-pyridyl)porphyrin
    9459
    7OI    		 4 C33 H28 F3 N O6 S InChI=1S/C33H28F3NO6S/c34
    -33(35,36)20-37(24-10-16-
    27(17-11-24)42-19-21-4-2-
    1-3-5-21)44(40,41)29-18-2
    8-30(22-6-12-25(38)13-7-2
    2)31(32(29)43-28)23-8-14-
    26(39)15-9-23/h1-17,28-29
    ,32,38-39H,18-20H2/t28-,2
    9+,32+/m0/s1;
    PSRAECSNIYRUSM-NPLMNSEMSA-N    		 c1ccc(cc1)COc2ccc(cc2)N(CC(F)(F)F)S(=O)(
    =O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc
    5)O)c6ccc(cc6)O; Oc1ccc(cc1)C2=C([CH]3O[
    CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(O
    Cc5ccccc5)cc4)c6ccc(O)cc6; Oc1ccc(cc1)C2
    =C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(
    F)(F)F)c4ccc(OCc5ccccc5)cc4)c6ccc(O)cc6;
    c1ccc(cc1)COc2ccc(cc2)N(CC(F)(F)F)S(=O)
    (=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6
    )O; O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1c
    cc(O)cc1)N(CC(F)(F)F)c1ccc(OCc2ccccc2)cc
    1    		 (1S,2R,4S)-N-[4-(benzyloxy)phenyl]-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    9460
    7OJ
    CHEMBL4074744
    ZINC000584905441    		 8 C18 H15 Br F3 N5 O InChI=1S/C18H15BrF3N5O/c1
    -10-4-15(27-17(25-10)23-9
    -24-27)12-6-18(21,22)8-26
    (7-12)16(28)11-2-3-14(20)
    13(19)5-11/h2-5,9,12H,6-8
    H2,1H3/t12-/m0/s1;
    TTWAYHJJEHLVNR-LBPRGKRZSA-N    		 Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)
    c(Br)c3)n4ncnc4n1; Cc1cc(n2c(n1)ncn2)[C@
    H]3CC(CN(C3)C(=O)c4ccc(c(c4)Br)F)(F)F; n
    2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3cc(Br)c(cc
    3)F)=O)C4)F; Cc1cc(n2c(n1)ncn2)C3CC(CN(C
    3)C(=O)c4ccc(c(c4)Br)F)(F)F; Cc1cc([CH]2
    CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Br)c3)n4ncn
    c4n1    		 (3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
    9461
    7OK
    CHEMBL2221214    		 0 C9 H14 N3 O9 P InChI=1S/C9H14N3O9P/c13-6
    -4(3-20-22(17,18)19)21-8(
    7(6)14)12-2-1-5(11-16)10-
    9(12)15/h1-2,4,6-8,13-14,
    16H,3H2,(H,10,11,15)(H2,1
    7,18,19)/t4-,6-,7-,8-/m1/
    s1;
    DYOUVDKCXLKHKY-XVFCMESISA-N    		 ON=C1NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)
    =O)[CH](O)[CH]2O; C1=CN(C(=O)NC1=NO)C2C(
    C(C(O2)COP(=O)(O)O)O)O; C\1=CN(C(=O)N/C1
    =N/O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O
    )(O)O)O)O; O\N=C/1NC(=O)N(C=C/1)[C@@H]2O
    [C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O    		 N-hydroxycytidine 5'-(dihydrogen phosphate) tautomer;
    [(2R,3S,4R,5R)-5-[(4E)-4-hydroxyimino-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    9462
    7OL
    CHEMBL4104653
    ZINC000006116014    		 2 C12 H16 O6 InChI=1S/C12H16O6/c13-6-8
    -9(14)10(15)11(16)12(18-8
    )17-7-4-2-1-3-5-7/h1-5,8-
    16H,6H2/t8-,9-,10+,11-,12
    +/m1/s1;
    NEZJDVYDSZTRFS-ZIQFBCGOSA-N    		 c1ccc(cc1)O[C@@H]2[C@@H]([C@H]([C@@H]([C
    @H](O2)CO)O)O)O; c1ccc(cc1)OC2C(C(C(C(O2
    )CO)O)O)O; OC[C@H]1O[C@H](Oc2ccccc2)[C@H
    ](O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](Oc2c
    cccc2)[CH](O)[CH](O)[CH]1O    		 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol
    9463
    7OM
    ZINC000584905396    		 4 C22 H22 N6 O InChI=1S/C22H22N6O/c1-15-
    11-20(28-22(25-15)23-14-2
    4-28)27-10-4-7-18(13-27)2
    1(29)26-19-9-8-16-5-2-3-6
    -17(16)12-19/h2-3,5-6,8-9
    ,11-12,14,18H,4,7,10,13H2
    ,1H3,(H,26,29)/t18-/m1/s1;
    KSNJADIQOHDVML-GOSISDBHSA-N    		 Cc1cc(n2c(n1)ncn2)N3CCCC(C3)C(=O)Nc4ccc5
    ccccc5c4; Cc1cc(N2CCC[C@H](C2)C(=O)Nc3cc
    c4ccccc4c3)n5ncnc5n1; Cc1cc(N2CCC[CH](C2
    )C(=O)Nc3ccc4ccccc4c3)n5ncnc5n1; Cc1cc(n
    2c(n1)ncn2)N3CCC[C@H](C3)C(=O)Nc4ccc5ccc
    cc5c4    		 (3~{R})-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-~{N}-naphthalen-2-yl-piperidine-3-carboxamide
    9464
    7ON    		 2 C31 H44 F3 N5 O6 InChI=1S/C31H44F3N5O6/c32
    -31(33,34)30(45)38-23(17-
    7-2-1-3-8-17)29(44)39-16-
    19-9-6-12-21(19)24(39)27(
    42)37-22(15-18-13-14-35-2
    6(18)41)25(40)28(43)36-20
    -10-4-5-11-20/h17-24H,1-1
    6H2,(H,35,41)(H,36,43)(H,
    37,42)(H,38,45)/t18-,19-,
    21-,22-,23-,24-/m0/s1;
    ICGMMLTUQDVAST-HEZDJTGRSA-N    		 FC(F)(F)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]
    3CCC[CH]3[CH]2C(=O)N[CH](C[CH]4CCNC4=O)C
    (=O)C(=O)NC5CCCC5; C1CCC(CC1)C(C(=O)N2CC
    3CCCC3C2C(=O)NC(CC4CCNC4=O)C(=O)C(=O)NC5
    CCCC5)NC(=O)C(F)(F)F; C1CCC(CC1)[C@@H](C
    (=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@
    H](C[C@@H]4CCNC4=O)C(=O)C(=O)NC5CCCC5)NC
    (=O)C(F)(F)F; FC(F)(F)C(=O)N[C@@H](C1CCC
    CC1)C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)
    N[C@@H](C[C@@H]4CCNC4=O)C(=O)C(=O)NC5CCC
    C5    		 (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
    9465
    7OO
    CHEMBL4086352    		 2 C37 H44 N3 O4 P InChI=1S/C37H44N3O4P/c1-2
    6(2)20-34(36(39)41)40-37(
    42)33(25-45(43,44)35(38)1
    9-18-27-12-6-3-7-13-27)23
    -28-21-31(29-14-8-4-9-15-
    29)24-32(22-28)30-16-10-5
    -11-17-30/h3-17,21-22,24,
    26,33-35H,18-20,23,25,38H
    2,1-2H3,(H2,39,41)(H,40,4
    2)(H,43,44)/t33-,34+,35-/
    m1/s1;
    RAXDQSLZABPHNA-GVBYMILNSA-N    		 CC(C)CC(C(=O)N)NC(=O)C(Cc1cc(cc(c1)c2ccc
    cc2)c3ccccc3)CP(=O)(C(CCc4ccccc4)N)O; CC
    (C)C[C@H](NC(=O)[C@H](Cc1cc(cc(c1)c2cccc
    c2)c3ccccc3)C[P](O)(=O)[C@@H](N)CCc4cccc
    c4)C(N)=O; CC(C)C[CH](NC(=O)[CH](Cc1cc(c
    c(c1)c2ccccc2)c3ccccc3)C[P](O)(=O)[CH](N
    )CCc4ccccc4)C(N)=O; CC(C)C[C@@H](C(=O)N)
    NC(=O)[C@H](Cc1cc(cc(c1)c2ccccc2)c3ccccc
    3)CP(=O)([C@H](CCc4ccccc4)N)O    		 [(2~{S})-3-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-[(3,5-diphenylphenyl)methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
    9466
    7OP
    ZINC000584905392    		 4 C18 H16 F3 N5 O InChI=1S/C18H16F3N5O/c1-1
    1-6-15(26-17(24-11)22-10-
    23-26)13-7-18(20,21)9-25(
    8-13)16(27)12-2-4-14(19)5
    -3-12/h2-6,10,13H,7-9H2,1
    H3/t13-/m0/s1;
    IWFCNIDUKUQMFM-ZDUSSCGKSA-N    		 Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)
    cc3)n4ncnc4n1; Cc1cc([CH]2CN(CC(F)(F)C2)
    C(=O)c3ccc(F)cc3)n4ncnc4n1; n2c1ncnn1c(c
    c2C)C4CC(F)(CN(C(c3ccc(cc3)F)=O)C4)F; Cc
    1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(cc
    4)F)(F)F; Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(
    C3)C(=O)c4ccc(cc4)F)(F)F    		 [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone
    9467
    7OQ
    CHEMBL232202
    DB11217
    ZINC000000518554    		 2 C12 H16 O7 InChI=1S/C12H16O7/c13-5-8
    -9(15)10(16)11(17)12(19-8
    )18-7-3-1-6(14)2-4-7/h1-4
    ,8-17H,5H2/t8-,9-,10+,11-
    ,12-/m1/s1;
    BJRNKVDFDLYUGJ-RMPHRYRLSA-N    		 OC[CH]1O[CH](Oc2ccc(O)cc2)[CH](O)[CH](O)
    [CH]1O; OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@
    H](O)[C@@H](O)[C@@H]1O; c1cc(ccc1O)OC2C(
    C(C(C(O2)CO)O)O)O; c1cc(ccc1O)O[C@H]2[C@
    @H]([C@H]([C@@H]([C@H](O2)CO)O)O)O    		 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-oxidanylphenoxy)oxane-3,4,5-triol
    9468
    7OR    		 4 C34 H30 F3 N O6 S InChI=1S/C34H30F3NO6S/c1-
    42-27-17-11-25(12-18-27)3
    8(21-34(35,36)37)45(40,41
    )30-19-29-31(23-7-13-26(3
    9)14-8-23)32(33(30)44-29)
    24-9-15-28(16-10-24)43-20
    -22-5-3-2-4-6-22/h2-18,29
    -30,33,39H,19-21H2,1H3/t2
    9-,30+,33+/m0/s1;
    WSABYNWCWBIYDH-AARCXHMLSA-N    		 COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(
    =C(C2O3)c4ccc(cc4)OCc5ccccc5)c6ccc(cc6)O
    ; COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[CH
    ]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(OCc
    6ccccc6)cc5; COc1ccc(cc1)N(CC(F)(F)F)[S]
    (=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc
    (O)cc4)c5ccc(OCc6ccccc6)cc5; COc1ccc(cc1
    )N(CC(F)(F)F)S(=O)(=O)[C@@H]2C[C@H]3C(=C
    ([C@@H]2O3)c4ccc(cc4)OCc5ccccc5)c6ccc(cc
    6)O; O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1
    ccc(OCc2ccccc2)cc1)N(CC(F)(F)F)c1ccc(OC)
    cc1    		 (1S,2R,4S)-6-[4-(benzyloxy)phenyl]-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    9469
    7OS    		 1 C30 H35 F4 N O4 InChI=1S/C30H35F4NO4/c1-1
    7(29(36)37)28(21-4-5-21)2
    2-6-3-19-7-9-25(38-27(19)
    15-22)20-11-13-35(14-12-2
    0)18(2)24-16-23(31)8-10-2
    6(24)39-30(32,33)34/h3,6,
    8,10,15-18,20-21,25,28H,4
    -5,7,9,11-14H2,1-2H3,(H,3
    6,37)/t17-,18-,25+,28-/m0
    /s1;
    ADYYYLTWZYYGNX-LJYIQKJHSA-N    		 CC(c1cc(ccc1OC(F)(F)F)F)N2CCC(CC2)C3CCc4
    ccc(cc4O3)C(C5CC5)C(C)C(=O)O; O(c5c(C(C)
    N4CCC(C3Oc2cc(C(C(C)C(O)=O)C1CC1)ccc2CC3
    )CC4)cc(cc5)F)C(F)(F)F; C[CH]([CH](C1CC1
    )c2ccc3CC[CH](Oc3c2)C4CCN(CC4)[CH](C)c5c
    c(F)ccc5OC(F)(F)F)C(O)=O; C[C@@H]([C@@H]
    (C1CC1)c2ccc3CC[C@@H](Oc3c2)C4CCN(CC4)[C
    @@H](C)c5cc(F)ccc5OC(F)(F)F)C(O)=O; C[C@
    @H](c1cc(ccc1OC(F)(F)F)F)N2CCC(CC2)[C@H]
    3CCc4ccc(cc4O3)[C@H](C5CC5)[C@H](C)C(=O)
    O    		 (2S,3R)-3-cyclopropyl-3-[(2R)-2-(1-{(1S)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]-2-methylpropanoic acid
    9470
    7OT
    ZINC000030730012    		 27 C41 H60 O InChI=1S/C41H60O/c1-34(2)
    20-14-23-37(5)26-17-29-38
    (6)27-15-24-35(3)21-12-13
    -22-36(4)25-16-28-39(7)30
    -18-31-40(8)32-19-33-41(9
    ,10)42-11/h12-13,15-16,18
    -22,24-28,30-32H,14,17,23
    ,29,33H2,1-11H3/b13-12+,2
    4-15+,25-16+,30-18+,32-19
    +,35-21+,36-22+,37-26+,38
    -27+,39-28+,40-31+;
    FJOCMTHZSURUFA-AXYGSFPTSA-N    		 CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(
    C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C)C; CC(=CC
    C/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/
    C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)OC)/C)/C
    )/C)C; COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\
    C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(
    /C)CCC=C(C)C; COC(C)(C)CC=CC(C)=CC=CC(C)
    =CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC
    =C(C)C    		 SPHEROIDENE;
    (6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene
    9471
    7OU
    CHEMBL482581
    DB13155
    ZINC000003860441    		 1 C15 H16 O9 InChI=1S/C15H16O9/c16-5-1
    0-12(19)13(20)14(21)15(24
    -10)23-9-3-6-1-2-11(18)22
    -8(6)4-7(9)17/h1-4,10,12-
    17,19-21H,5H2/t10-,12-,13
    +,14-,15-/m1/s1;
    XHCADAYNFIFUHF-TVKJYDDYSA-N    		 c1c2c(cc(c1O[C@H]3[C@@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)O)O)OC(=O)C=C2; OC[CH]1O[C
    H](Oc2cc3C=CC(=O)Oc3cc2O)[CH](O)[CH](O)[
    CH]1O; OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3
    cc2O)[C@H](O)[C@@H](O)[C@@H]1O; c1c2c(cc
    (c1OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=C2    		 6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-chromen-2-one;
    Esculin
    9472
    7OV
    ZINC000584905348    		 4 C18 H15 F3 I N5 O InChI=1S/C18H15F3IN5O/c1-
    10-4-15(27-17(25-10)23-9-
    24-27)12-6-18(20,21)8-26(
    7-12)16(28)11-2-3-13(19)1
    4(22)5-11/h2-5,9,12H,6-8H
    2,1H3/t12-/m0/s1;
    BCKWAMYDZGLZLN-LBPRGKRZSA-N    		 Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(
    c(c4)I)F)(F)F; Cc1cc([CH]2CN(CC(F)(F)C2)
    C(=O)c3ccc(F)c(I)c3)n4ncnc4n1; n4c1ncnn1
    c(C3CC(F)(CN(C(c2cc(c(F)cc2)I)=O)C3)F)cc
    4C; Cc1cc(n2c(n1)ncn2)[C@H]3CC(CN(C3)C(=
    O)c4ccc(c(c4)I)F)(F)F; Cc1cc([C@@H]2CN(C
    C(F)(F)C2)C(=O)c3ccc(F)c(I)c3)n4ncnc4n1    		 [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluoro-3-iodophenyl)methanone
    9473
    7OW
    CHEMBL5274024    		 2 C22 H24 F3 N3 O3 InChI=1S/C22H24F3N3O3/c1-
    14-11-17(13-27(2)21(14)29
    )16-3-4-18-19(12-16)28(7-
    10-31-22(23,24)25)20(26-1
    8)15-5-8-30-9-6-15/h3-4,1
    1-13,15H,5-10H2,1-2H3;
    KPWWFNXRLAAREN-UHFFFAOYSA-N    		 CN1C=C(C=C(C)C1=O)c2ccc3nc(C4CCOCC4)n(CC
    OC(F)(F)F)c3c2; CC1=CC(=CN(C1=O)C)c2ccc3
    c(c2)n(c(n3)C4CCOCC4)CCOC(F)(F)F    		 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one
    9474
    7OX    		 1 C46 H40 Cl N O18 InChI=1S/C46H40ClNO18/c1-
    20-16-29(51)45(61)43(60,1
    8-20)19-30(52)44-41(58)33
    -24(40(57)46(44,45)66-44)
    13-12-23(36(33)55)27-17-2
    8(38(21(2)62-27)63-22(3)4
    9)64-32(54)11-9-7-5-4-6-8
    -10-31(53)48-35-37(56)25-
    14-15-26(50)34(47)39(25)6
    5-42(35)59/h4-16,21,27-28
    ,30,38,50,52,55-56,60-61H
    ,17-19H2,1-3H3,(H,48,53)/
    b6-4-,7-5+,10-8?,11-9+/t2
    1-,27-,28-,30+,38-,43-,44
    +,45-,46-/m1/s1;
    TZISEEMOFSALAS-XKGZBDEISA-N    		 C[C@H]1O[C@H](C[C@@H](OC(=O)/C=C/C=C/C=C
    \C=CC(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[C
    @@H]1OC(C)=O)c4ccc5C(=O)[C@@]67O[C@@]6([
    C@@H](O)C[C@]8(O)CC(=CC(=O)[C@]78O)C)C(=
    O)c5c4O; CC1C(C(CC(O1)c2ccc3c(c2O)C(=O)C
    45C(CC6(CC(=CC(=O)C6(C4(C3=O)O5)O)C)O)O)
    OC(=O)C=CC=CC=CC=CC(=O)NC7=C(c8ccc(c(c8O
    C7=O)Cl)O)O)OC(=O)C; C[C@@H]1[C@H]([C@@H
    ](C[C@@H](O1)c2ccc3c(c2O)C(=O)[C@@]45[C@
    H](C[C@@]6(CC(=CC(=O)[C@@]6([C@]4(C3=O)O
    5)O)C)O)O)OC(=O)/C=C/C=C/C=CC=CC(=O)NC7=
    C(c8ccc(c(c8OC7=O)Cl)O)O)OC(=O)C; C[CH]1
    O[CH](C[CH](OC(=O)C=CC=CC=CC=CC(=O)NC2=C
    (O)c3ccc(O)c(Cl)c3OC2=O)[CH]1OC(C)=O)c4c
    cc5C(=O)[C]67O[C]6([CH](O)C[C]8(O)CC(=CC
    (=O)[C]78O)C)C(=O)c5c4O    		 7-oxo-simocyclinone D8
    9475
    7OY
    ZINC000584905419    		 4 C18 H15 Cl F3 N5 O InChI=1S/C18H15ClF3N5O/c1
    -10-4-15(27-17(25-10)23-9
    -24-27)12-6-18(21,22)8-26
    (7-12)16(28)11-2-3-14(20)
    13(19)5-11/h2-5,9,12H,6-8
    H2,1H3/t12-/m0/s1;
    OFIUQGXBRDYVBY-LBPRGKRZSA-N    		 Cc1cc([CH]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(
    Cl)c3)n4ncnc4n1; Cc1cc(n2c(n1)ncn2)[C@H]
    3CC(CN(C3)C(=O)c4ccc(c(c4)Cl)F)(F)F; Cc1
    cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(C
    l)c3)n4ncnc4n1; Cc1cc(n2c(n1)ncn2)C3CC(C
    N(C3)C(=O)c4ccc(c(c4)Cl)F)(F)F; n2c1ncnn
    1c(cc2C)C4CC(F)(CN(C(c3cc(Cl)c(cc3)F)=O)
    C4)F    		 (3-chloro-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
    9476
    7OZ
    ZINC000038948561    		 0 C4 H8 F N O2 InChI=1S/C4H8FNO2/c5-2-1-
    3(6)4(7)8/h3H,1-2,6H2,(H,
    7,8)/t3-/m0/s1;
    LJYFXGDRJCHELF-VKHMYHEASA-N    		 C(CF)[C@@H](C(=O)O)N; N[C@@H](CCF)C(O)=O
    ; C(CF)C(C(=O)O)N; N[CH](CCF)C(O)=O    		 (S)-2-amino-4-fluorobutanoic acid;
    (2S)-2-azanyl-4-fluoranyl-butanoic acid;
    (2S)-2-amino-4-fluoro-butanoic Acid
    9477
    7P0
    CHEMBL3754781
    ZINC000043201618    		 2 C28 H24 Cl N7 O4 InChI=1S/C28H24ClN7O4/c29
    -20-7-9-24(36-16-31-34-35
    -36)18(13-20)10-11-30-28(
    40)23(12-17-4-2-1-3-5-17)
    33-27(39)19-6-8-22-21(14-
    19)25(37)15-26(38)32-22/h
    1-9,13-16,23H,10-12H2,(H,
    30,40)(H,33,39)(H2,32,37,
    38)/t23-/m0/s1;
    JAUUPTJHJIUVMZ-QHCPKHFHSA-N    		 OC1=CC(=O)Nc2ccc(cc12)C(=O)N[CH](Cc3cccc
    c3)C(=O)NCCc4cc(Cl)ccc4n5cnnn5; OC1=CC(=
    O)Nc2ccc(cc12)C(=O)N[C@@H](Cc3ccccc3)C(=
    O)NCCc4cc(Cl)ccc4n5cnnn5; c1ccc(cc1)CC(C
    (=O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c
    (c4)C(=CC(=O)N5)O; c1ccc(cc1)C[C@@H](C(=
    O)NCCc2cc(ccc2n3cnnn3)Cl)NC(=O)c4ccc5c(c
    4)C(=CC(=O)N5)O; O=C2Nc1ccc(cc1C(O)=C2)C
    (=O)NC(C(=O)NCCc3cc(Cl)ccc3n4nnnc4)Cc5cc
    ccc5    		 N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
    9478
    7P1
    ZINC000584905412    		 2 C17 H18 N O8 P InChI=1S/C17H18NO8P/c19-1
    6(20)12-4-1-2-5-14(12)18-
    15-7-6-11(10-13(15)17(21)
    22)26-8-3-9-27(23,24)25/h
    1-2,4-7,10,18H,3,8-9H2,(H
    ,19,20)(H,21,22)(H2,23,24
    ,25);
    NQOSCSDORDCLER-UHFFFAOYSA-N    		 c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCP(O)(=O)
    O)C(=O)O; c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(
    =O)O)OCCCP(=O)(O)O; OC(=O)c1ccccc1Nc2ccc
    (OCCC[P](O)(O)=O)cc2C(O)=O    		 2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid
    9479
    7P2
    ZINC000584905459    		 2 C18 H20 N O8 P InChI=1S/C18H20NO8P/c20-1
    7(21)13-5-1-2-6-15(13)19-
    16-8-7-12(11-14(16)18(22)
    23)27-9-3-4-10-28(24,25)2
    6/h1-2,5-8,11,19H,3-4,9-1
    0H2,(H,20,21)(H,22,23)(H2
    ,24,25,26);
    VJUHVFNGPLDDFZ-UHFFFAOYSA-N    		 c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCCP(O)(=O
    )O)C(=O)O; c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C
    (=O)O)OCCCCP(=O)(O)O; OC(=O)c1ccccc1Nc2c
    cc(OCCCC[P](O)(O)=O)cc2C(O)=O    		 2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid
    9480
    7P3
    ZINC000584905385    		 3 C19 H22 N O8 P InChI=1S/C19H22NO8P/c21-1
    8(22)14-6-2-3-7-16(14)20-
    17-9-8-13(12-15(17)19(23)
    24)28-10-4-1-5-11-29(25,2
    6)27/h2-3,6-9,12,20H,1,4-
    5,10-11H2,(H,21,22)(H,23,
    24)(H2,25,26,27);
    HYMLLKWKTLKWNS-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCC
    CP(=O)(O)O; c1(C(=O)O)ccccc1Nc2c(cc(cc2)
    OCCCCCP(O)(O)=O)C(=O)O; OC(=O)c1ccccc1Nc
    2ccc(OCCCCC[P](O)(O)=O)cc2C(O)=O    		 2-[(2-carboxyphenyl)amino]-5-[(5-phosphonopentyl)oxy]benzoic acid
    9481
    7P4
    ZINC000584905416    		 4 C18 H15 F4 N5 O InChI=1S/C18H15F4N5O/c1-1
    0-4-15(27-17(25-10)23-9-2
    4-27)12-6-18(21,22)8-26(7
    -12)16(28)11-2-3-13(19)14
    (20)5-11/h2-5,9,12H,6-8H2
    ,1H3/t12-/m0/s1;
    OBFMVPFVQFWXGP-LBPRGKRZSA-N    		 Cc1cc(n2c(n1)ncn2)C3CC(CN(C3)C(=O)c4ccc(
    c(c4)F)F)(F)F; Cc1cc([CH]2CN(CC(F)(F)C2)
    C(=O)c3ccc(F)c(F)c3)n4ncnc4n1; Cc1cc(n2c
    (n1)ncn2)[C@H]3CC(CN(C3)C(=O)c4ccc(c(c4)
    F)F)(F)F; n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c
    3cc(F)c(cc3)F)=O)C4)F; Cc1cc([C@@H]2CN(C
    C(F)(F)C2)C(=O)c3ccc(F)c(F)c3)n4ncnc4n1    		 [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](3,4-difluorophenyl)methanone
    9482
    7P7    		 6 C42 H46 N6 O11 S2 InChI=1S/C42H46N6O11S2/c1
    -47-22-28(37-27(40(47)52)
    21-33(60-37)38(43)45-25-1
    4-18-61(55,56)19-15-25)24
    -10-12-30(32(20-24)57-2)5
    9-23-35(50)44-16-5-3-4-6-
    17-58-31-9-7-8-26-36(31)4
    2(54)48(41(26)53)29-11-13
    -34(49)46-39(29)51/h7-10,
    12,20-22,25,29H,3-6,11,13
    -19,23H2,1-2H3,(H2,43,45)
    (H,44,50)(H,46,49,51)/t29
    -/m0/s1;
    KUQBYZITZXQWFL-LJAQVGFWSA-N    		 c57c(C(c1ccc(c(c1)OC)OCC(NCCCCCCOc2c4c(c
    cc2)C(N(C3CCC(=O)NC3=O)C4=O)=O)=O)=CN(C5
    =O)C)sc(\C(=N)NC6CCS(=O)(=O)CC6)c7; CN1C
    =C(c2c(cc(s2)C(=N)NC3CCS(=O)(=O)CC3)C1=O
    )c4ccc(c(c4)OC)OCC(=O)NCCCCCCOc5cccc6c5C
    (=O)N(C6=O)C7CCC(=O)NC7=O; [H]/N=C(/c1cc
    2c(s1)C(=CN(C2=O)C)c3ccc(c(c3)OC)OCC(=O)
    NCCCCCCOc4cccc5c4C(=O)N(C5=O)[C@H]6CCC(=
    O)NC6=O)\NC7CCS(=O)(=O)CC7; COc1cc(ccc1O
    CC(=O)NCCCCCCOc2cccc3C(=O)N([C@H]4CCC(=O
    )NC4=O)C(=O)c23)C5=CN(C)C(=O)c6cc(sc56)C
    (=N)NC7CC[S](=O)(=O)CC7; COc1cc(ccc1OCC(
    =O)NCCCCCCOc2cccc3C(=O)N([CH]4CCC(=O)NC4
    =O)C(=O)c23)C5=CN(C)C(=O)c6cc(sc56)C(=N)
    NC7CC[S](=O)(=O)CC7
    9483
    7P8    		 2 C14 H28 N2 O7 InChI=1S/C14H28N2O7/c1-5-
    4-6(17)9(18)14(22-5)23-13
    -11(20)7(15-2)10(19)8(16-
    3)12(13)21/h5-21H,4H2,1-3
    H3/t5-,6+,7-,8+,9-,10+,11
    +,12-,13-,14+/m1/s1;
    CXLUHLODGLESQP-SLGICJDNSA-N    		 CC1CC(C(C(O1)OC2C(C(C(C(C2O)NC)O)NC)O)O)
    O; C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2[C
    @@H]([C@H](C([C@H]([C@@H]2O)NC)O)NC)O)O)
    O; CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C
    @@H](O[C@@H]2O[C@H](C)C[C@H](O)[C@H]2O)[
    C@@H]1O; CN[CH]1[CH](O)[CH](NC)[CH](O)[C
    H](O[CH]2O[CH](C)C[CH](O)[CH]2O)[CH]1O    		 (1~{S},2~{R},4~{S},5~{R})-2,4-bis(methylamino)-6-[(2~{S},3~{R},4~{S},6~{R})-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-cyclohexane-1,3,5-triol
    9484
    7P9
    ZINC000098208577    		 10 C19 H37 O8 P InChI=1S/C19H37O8P/c1-3-5
    -7-9-10-12-14-19(21)27-17
    (16-26-28(22,23)24)15-25-
    18(20)13-11-8-6-4-2/h17H,
    3-16H2,1-2H3,(H2,22,23,24
    )/t17-/m1/s1;
    XKPYMIOWFWFMRM-QGZVFWFLSA-N    		 CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P](
    O)(O)=O; O=C(OC(COP(=O)(O)O)COC(=O)CCCCC
    C)CCCCCCCC; CCCCCCCCC(=O)OC(COC(=O)CCCCC
    C)COP(=O)(O)O; CCCCCCCCC(=O)O[C@H](COC(=
    O)CCCCCC)COP(=O)(O)O; CCCCCCCCC(=O)O[CH]
    (COC(=O)CCCCCC)CO[P](O)(O)=O    		 [(2R)-2-heptanoyloxy-3-phosphonooxy-propyl] nonanoate
    9485
    7PA
    CHEMBL1230579
    ZINC000031962397    		 1 C3 H10 O6 P2 InChI=1S/C3H10O6P2/c4-10(
    5,6)2-1-3-11(7,8)9/h1-3H2
    ,(H2,4,5,6)(H2,7,8,9);
    PUVMVPFLXCHEOY-UHFFFAOYSA-N    		 O[P](O)(=O)CCC[P](O)(O)=O; O=P(O)(O)CCCP
    (=O)(O)O; C(CP(=O)(O)O)CP(=O)(O)O    		 PROPANE-1,3-DIYLBIS(PHOSPHONIC ACID)
    9486
    7PB    		 3 C21 H21 N5 O2 InChI=1S/C21H21N5O2/c1-28
    -18-7-3-6-17(11-18)25-20-
    12-19(22-13-23-20)24-15-4
    -2-5-16(10-15)26-21(27)14
    -8-9-14/h2-7,10-14H,8-9H2
    ,1H3,(H,26,27)(H2,22,23,2
    4,25);
    RYKGVPOTSJYVHF-UHFFFAOYSA-N    		 COc1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)nc
    n2)c1; COc1cccc(c1)Nc2cc(ncn2)Nc3cccc(c3
    )NC(=O)C4CC4    		 N-[3-[[6-[(3-methoxyphenyl)amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
    9487
    7PC
    ZINC000058631463    		 1 C18 H15 Cl N2 O2 InChI=1S/C18H15ClN2O2/c19
    -14-9-12(11-20)4-6-17(14)
    23-18-7-5-13(10-16(18)22)
    15-3-1-2-8-21-15/h1-10,22
    H,11,20H2;
    ANDLXIQDWFGHEE-UHFFFAOYSA-N    		 Clc3cc(ccc3Oc2c(O)cc(c1ncccc1)cc2)CN; c1
    ccnc(c1)c2ccc(c(c2)O)Oc3ccc(cc3Cl)CN; NC
    c1ccc(Oc2ccc(cc2O)c3ccccn3)c(Cl)c1    		 2-[4-(AMINOMETHYL)-2-CHLOROPHENOXY]-5-PYRIDIN-2-YLPHENOL
    9488
    7PD
    CHEMBL464251
    ZINC000014419577    		 1 C6 H5 N5 O2 InChI=1S/C6H5N5O2/c7-6-10
    -4-3(5(13)11-6)8-1-2(12)9
    -4/h1H,(H4,7,9,10,11,12,1
    3);
    GLKCOBIIZKYKFN-UHFFFAOYSA-N    		 NC1=NC2=C(N=CC(=O)N2)C(=O)N1; C1=NC2=C(N
    C1=O)N=C(NC2=O)N; C2=NC=1C(=O)NC(=NC=1NC
    2=O)N    		 2-aminopteridine-4,7(3H,8H)-dione;
    isoxanthopterin
    9489
    7PE
    ZINC000016051851    		 0 C14 H30 O7 InChI=1S/C14H30O7/c1-2-16
    -5-6-18-9-10-20-13-14-21-
    12-11-19-8-7-17-4-3-15/h1
    5H,2-14H2,1H3;
    UKXKPKBTMYNOFS-UHFFFAOYSA-N    		 CCOCCOCCOCCOCCOCCOCCO; O(CCOCC)CCOCCOCCO
    CCOCCO    		 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL;
    POLYETHYLENE GLYCOL FRAGMENT
    9490
    7PF
    ZINC000034827642    		 6 C15 H18 O5 InChI=1S/C15H18O5/c1-13(2
    )4-8-3-9(11(16)17)10-5-19
    -12(18)15(7-20-15)14(8,10
    )6-13/h3,8,10H,4-7H2,1-2H
    3,(H,16,17)/t8-,10+,14-,1
    5-/m1/s1;
    UUDKOVSZNMZKND-BDAURDKOSA-N    		 CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4
    )C(=O)OC3)C(=O)O)C; CC1(CC2C=C(C3C2(C1)C
    4(CO4)C(=O)OC3)C(=O)O)C; CC1(C)C[C@H]2C=
    C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C(O)=
    O; CC1(C)C[CH]2C=C([CH]3COC(=O)[C]4(CO4)
    [C]23C1)C(O)=O; C2C3C=C(C(O)=O)C4COC(C1(
    CO1)C34CC2(C)C)=O    		 pentalenolactone F;
    (2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid
    9491
    7PG
    ZINC000016052257    		 0 C17 H36 O9 InChI=1S/C17H36O9/c1-19-4
    -5-21-8-9-23-12-13-25-16-
    17-26-15-14-24-11-10-22-7
    -6-20-3-2-18/h18H,2-17H2,
    1H3;
    SZGNWRSFHADOMY-UHFFFAOYSA-N    		 O(CCOCCOC)CCOCCOCCOCCOCCOCCO; COCCOCCOCC
    OCCOCCOCCOCCOCCO    		 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL
    9492
    7PH
    ZINC000058631465    		 0 C29 H57 O8 P InChI=1S/C29H57O8P/c1-3-5
    -7-9-11-13-14-16-18-20-22
    -24-29(31)37-27(26-36-38(
    32,33)34)25-35-28(30)23-2
    1-19-17-15-12-10-8-6-4-2/
    h27H,3-26H2,1-2H3,(H2,32,
    33,34)/t27-/m1/s1;
    UYOIGTVMJVHOSC-HHHXNRCGSA-N    		 CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC
    CCC)COP(=O)(O)O; CCCCCCCCCCCCCC(=O)OC(CO
    C(=O)CCCCCCCCCCC)COP(=O)(O)O; CCCCCCCCCC
    CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)CO[P](
    O)(O)=O; CCCCCCCCCCCCCC(=O)O[CH](COC(=O)
    CCCCCCCCCCC)CO[P](O)(O)=O; O=P(O)(OCC(OC
    (=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC)O    		 (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate;
    PHOSPHATIDIC ACID
    9493
    7PI    		 1 C13 H10 N2 O2 S2 InChI=1S/C13H10N2O2S2/c16
    -19(17,15-10-4-9-14-15)13
    -8-7-12(18-13)11-5-2-1-3-
    6-11/h1-10H;
    UKYIIJUGJLWBAF-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(s2)S(=O)(=O)n3cccn3; O=[
    S](=O)(n1cccn1)c2sc(cc2)c3ccccc3    		 1-((5-phenylthiophen-2-yl)sulfonyl)-1H-pyrazole;
    IMTVC-212
    9494
    7PJ    		 2 C7 H7 N5 O3 S InChI=1S/C7H7N5O3S/c8-6-1
    0-4-3(5(15)12-6)9-7(11-4)
    16-1-2(13)14/h1H2,(H,13,1
    4)(H4,8,9,10,11,12,15);
    XIPJLLJJHOEGQG-UHFFFAOYSA-N    		 c21c(nc(n1)SCC(O)=O)N=C(N)NC2=O; NC1=Nc2
    [nH]c(SCC(O)=O)nc2C(=O)N1; C(C(=O)O)Sc1[
    nH]c2c(n1)C(=O)NC(=N2)N    		 [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
    9495
    7PK    		 1 C14 H26 N2 O7 InChI=1S/C14H26N2O7/c1-5-
    4-6(17)9(18)14(22-5)23-13
    -11(20)7(15-2)10(19)8(16-
    3)12(13)21/h5-8,10-17,19-
    21H,4H2,1-3H3/t5-,6+,7-,8
    +,10+,11+,12-,13+,14+/m1/
    s1;
    VKGOUJWNNSMSLM-MWLBSAGXSA-N    		 CC1CC(C(=O)C(O1)OC2C(C(C(C(C2O)NC)O)NC)O
    )O; CN[CH]1[CH](O)[CH](NC)[CH](O)[CH](O[
    CH]2O[CH](C)C[CH](O)C2=O)[CH]1O; CN[C@H]
    1[C@@H](O)[C@@H](NC)[C@H](O)[C@H](O[C@@H
    ]2O[C@H](C)C[C@H](O)C2=O)[C@@H]1O; C[C@@
    H]1C[C@@H](C(=O)[C@@H](O1)OC2[C@@H]([C@H
    ](C([C@H]([C@@H]2O)NC)O)NC)O)O    		 (2~{S},4~{S},6~{R})-2-[(2~{S},3~{R},5~{S},6~{R})-3,5-bis(methylamino)-2,4,6-tris(oxidanyl)cyclohexyl]oxy-6-methyl-4-oxidanyl-oxan-3-one
    9496
    7PL
    CHEMBL387187
    ZINC000013831337    		 1 C21 H18 F3 N5 O InChI=1S/C21H18F3N5O/c22-
    21(23,24)14-3-1-4-15(9-14
    )27-18-11-19(26-12-25-18)
    28-16-5-2-6-17(10-16)29-2
    0(30)13-7-8-13/h1-6,9-13H
    ,7-8H2,(H,29,30)(H2,25,26
    ,27,28);
    YOHYSYJDKVYCJI-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2cc(ncn2)Nc3cccc(c3)NC(=O)C
    4CC4)C(F)(F)F; FC(F)(F)c1cccc(Nc2cc(Nc3c
    ccc(NC(=O)C4CC4)c3)ncn2)c1    		 N-[3-[[6-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
    9497
    7PM    		 2 C13 H11 N5 O3 S InChI=1S/C13H11N5O3S/c14-
    12-16-9-7(10(19)18-12)15-
    13(17-9)22-8(11(20)21)6-4
    -2-1-3-5-6/h1-5,8H,(H,20,
    21)(H4,14,15,16,17,18,19)
    /t8-/m1/s1;
    CGEIBNIHDCYIDG-MRVPVSSYSA-N    		 c1ccc(cc1)C(C(=O)O)Sc2[nH]c3c(n2)C(=O)NC
    (=N3)N; NC1=Nc2[nH]c(S[CH](C(O)=O)c3cccc
    c3)nc2C(=O)N1; c1ccc(cc1)[C@H](C(=O)O)Sc
    2[nH]c3c(n2)C(=O)NC(=N3)N; NC1=Nc2[nH]c(
    S[C@@H](C(O)=O)c3ccccc3)nc2C(=O)N1; c1cc
    c(cc1)C(C(O)=O)Sc3nc2c(C(NC(N)=N2)=O)n3    		 (2R)-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl](phenyl)acetic acid
    9498
    7PN    		 8 C19 H14 F N O InChI=1S/C19H14FNO/c20-15
    -9-6-14(7-10-15)19(22)21-
    17-11-8-13-5-4-12-2-1-3-1
    6(17)18(12)13/h1-3,6-11H,
    4-5H2,(H,21,22);
    VROYHHCUXRMIQY-UHFFFAOYSA-N    		 c1cc2c3c(ccc(c3c1)NC(=O)c4ccc(cc4)F)CC2;
    Fc1ccc(cc1)C(=O)Nc2ccc3CCc4cccc2c34    		 N-(1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide
    9499
    7PO
    CHEMBL464787
    ZINC000006920381    		 1 C26 H52 O2 InChI=1S/C26H52O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20-21-22
    -23-24-25-26(27)28/h2-25H
    2,1H3,(H,27,28);
    XMHIUKTWLZUKEX-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O; CCCCCCC
    CCCCCCCCCCCCCCCCCCC(O)=O    		 hexacosanoic acid
    9500
    7PP
    CHEMBL1230584
    ZINC000043132634    		 3 C21 H24 Cl N5 O2 InChI=1S/C21H24ClN5O2/c1-
    12-9-24-15(13(2)17(12)29-
    5)11-27-10-14(7-6-8-21(3,
    4)28)16-18(22)25-20(23)26
    -19(16)27/h9-10,28H,8,11H
    2,1-5H3,(H2,23,25,26);
    VOASEWXFCTZRDF-UHFFFAOYSA-N    		 Clc1nc(nc2c1c(C#CCC(O)(C)C)cn2Cc3ncc(c(O
    C)c3C)C)N; COc1c(C)cnc(Cn2cc(C#CCC(C)(C)
    O)c3c(Cl)nc(N)nc23)c1C; Cc1cnc(c(c1OC)C)
    Cn2cc(c3c2nc(nc3Cl)N)C#CCC(C)(C)O    		 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol;
    EC44
    9501
    7PQ
    CHEMBL2035656
    ZINC000084724434    		 1 C24 H27 N3 O2 InChI=1S/C24H27N3O2/c25-1
    7-21-10-5-18-3-1-2-4-22(1
    8)23(21)19-6-8-20(9-7-19)
    24(28)26-11-12-27-13-15-2
    9-16-14-27/h1-10H,11-17,2
    5H2,(H,26,28);
    LJXMOYXCVXIDDM-UHFFFAOYSA-N    		 O=C(NCCN1CCOCC1)c4ccc(c3c2ccccc2ccc3CN)c
    c4; c1ccc2c(c1)ccc(c2c3ccc(cc3)C(=O)NCCN
    4CCOCC4)CN; NCc1ccc2ccccc2c1c3ccc(cc3)C(
    =O)NCCN4CCOCC4    		 4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide
    9502
    7PR    		 9 C6 H9 O6 Pr InChI=1S/3C2H4O2.Pr/c3*1-
    2(3)4;/h3*1H3,(H,3,4);/q;
    ;;+3/p-3;
    KPXRPRLCONABEG-UHFFFAOYSA-K    		 CC(=O)O[Pr](OC(C)=O)OC(C)=O; CC(=O)O[Pr]
    (OC(=O)C)OC(=O)C; C(=O)(C)O[Pr](OC(C)=O)
    OC(=O)C    		 praseodymium triacetate
    9503
    7PS
    CHEMBL3819615
    ZINC000653873799    		 2 C8 H10 N6 O2 S InChI=1S/C8H10N6O2S/c1-10
    -3(15)2-17-8-11-4-5(13-8)
    12-7(9)14-6(4)16/h2H2,1H3
    ,(H,10,15)(H4,9,11,12,13,
    14,16);
    MKEVUZQIEYSSFO-UHFFFAOYSA-N    		 c21c(nc(SCC(=O)NC)n1)N=C(N)NC2=O; CNC(=O
    )CSc1[nH]c2c(n1)C(=O)NC(=N2)N; CNC(=O)CS
    c1[nH]c2N=C(N)NC(=O)c2n1    		 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide
    9504
    7PT
    ZINC000005663359    		 1 C15 H16 O5 InChI=1S/C15H16O5/c1-7-4-
    14-10(8(7)2)3-9(12(16)17)
    11(14)5-19-13(18)15(14)6-
    20-15/h3-4,8,10-11H,5-6H2
    ,1-2H3,(H,16,17)/t8-,10-,
    11+,14-,15-/m1/s1;
    NUPNVWUYFVEAIT-UJJBCWTCSA-N    		 C[C@H]1[C@H]2C=C([C@H]3[C@]2(C=C1C)[C@@]
    4(CO4)C(=O)OC3)C(=O)O; C[CH]1[CH]2C=C([C
    H]3COC(=O)[C]4(CO4)[C]23C=C1C)C(O)=O; C1
    (C4C3(C=C1C)C2(OC2)C(=O)OCC3C(=C4)C(O)=O
    )C; C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4
    (CO4)[C@]23C=C1C)C(O)=O; CC1C2C=C(C3C2(C
    =C1C)C4(CO4)C(=O)OC3)C(=O)O    		 pentalenolactone;
    (2R,4a'S,7'S,7a'R,9a'R)-6',7'-dimethyl-3'-oxo-1',7',7a',9a'-tetrahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9 '-carboxylic acid
    9505
    7PU    		 1 C21 H19 F2 N5 O InChI=1S/C21H19F2N5O/c22-
    20(23)14-3-1-4-15(9-14)26
    -18-11-19(25-12-24-18)27-
    16-5-2-6-17(10-16)28-21(2
    9)13-7-8-13/h1-6,9-13,20H
    ,7-8H2,(H,28,29)(H2,24,25
    ,26,27);
    JQXVFDHRPZGRPG-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2cc(ncn2)Nc3cccc(c3)NC(=O)C
    4CC4)C(F)F; FC(F)c1cccc(Nc2cc(Nc3cccc(NC
    (=O)C4CC4)c3)ncn2)c1    		 N-[3-[[6-[[3-[bis(fluoranyl)methyl]phenyl]amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
    9506
    7PV    		 2 C13 H14 N6 O3 S2 InChI=1S/C13H14N6O3S2/c14
    -12-17-10-9(11(20)19-12)1
    6-13(18-10)23-6-5-7-1-3-8
    (4-2-7)24(15,21)22/h1-4H,
    5-6H2,(H2,15,21,22)(H4,14
    ,16,17,18,19,20);
    CQRWHGAPSZBUKT-UHFFFAOYSA-N    		 c1cc(ccc1CCSc2[nH]c3c(n2)C(=O)NC(=N3)N)S
    (=O)(=O)N; c3(CCSc2nc1c(C(NC(N)=N1)=O)n2
    )ccc(cc3)S(N)(=O)=O; NC1=Nc2[nH]c(SCCc3c
    cc(cc3)[S](N)(=O)=O)nc2C(=O)N1    		 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide
    9507
    7PW
    CHEMBL4276822    		 4 C32 H22 F3 N5 O2 InChI=1S/C32H22F3N5O2/c33
    -25-12-10-20(11-13-25)24-
    16-26(34)29(27(35)17-24)2
    8(18-40-15-14-36-19-40)37
    -30(41)21-6-8-23(9-7-21)3
    2-39-38-31(42-32)22-4-2-1
    -3-5-22/h1-17,19,28H,18H2
    ,(H,37,41)/t28-/m0/s1;
    VZHXYQRJRDRVFA-NDEPHWFRSA-N    		 Fc1ccc(cc1)c2cc(F)c([CH](Cn3ccnc3)NC(=O)
    c4ccc(cc4)c5oc(nn5)c6ccccc6)c(F)c2; Fc1c
    cc(cc1)c1cc(F)c(c(F)c1)C(Cn1ccnc1)NC(=O)
    c1ccc(cc1)c1nnc(o1)c1ccccc1; c1ccc(cc1)c
    2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4ccnc4)c5c(c
    c(cc5F)c6ccc(cc6)F)F; c1ccc(cc1)c2nnc(o2
    )c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5c(cc(
    cc5F)c6ccc(cc6)F)F; Fc1ccc(cc1)c2cc(F)c(
    [C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)
    c6ccccc6)c(F)c2    		 N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
    9508
    7PX    		 2 C29 H33 F N4 O3 InChI=1S/C29H33FN4O3/c1-1
    9(2)29(37)34-18-24(33-27(
    35)25-14-23(30)17-31-25)1
    5-26(34)28(36)32-16-22-12
    -10-21(11-13-22)9-8-20-6-
    4-3-5-7-20/h3-7,10-13,19,
    23-26,31H,14-18H2,1-2H3,(
    H,32,36)(H,33,35)/t23-,24
    +,25-,26+/m0/s1;
    VUQQJEHSKZCJDR-ROXDYWFKSA-N    		 CC(C)C(=O)N1CC(CC1C(=O)NCc2ccc(cc2)C#Cc3
    ccccc3)NC(=O)C4CC(CN4)F; CC(C)C(=O)N1C[C
    @@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccccc
    3)NC(=O)[C@@H]4C[C@H](F)CN4; CC(C)C(=O)N
    1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3c
    cccc3)NC(=O)[C@@H]4C[C@@H](CN4)F; CC(C)C
    (=O)N1C[CH](C[CH]1C(=O)NCc2ccc(cc2)C#Cc3
    ccccc3)NC(=O)[CH]4C[CH](F)CN4    		 (2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide
    9509
    7PY
    CHEMBL205098
    DB07248
    ZINC000016051981    		 2 C20 H19 N5 O3 InChI=1S/C20H19N5O3/c1-26
    -15-10-14(11-16(27-2)18(1
    5)28-3)23-20-22-12-13-7-9
    -25(19(13)24-20)17-6-4-5-
    8-21-17/h4-12H,1-3H3,(H,2
    2,23,24);
    YENZSPIOXMNEFF-UHFFFAOYSA-N    		 COc1cc(Nc2ncc3ccn(c4ccccn4)c3n2)cc(OC)c1
    OC; n1cc3c(nc1Nc2cc(OC)c(OC)c(OC)c2)n(cc
    3)c4ncccc4; COc1cc(cc(c1OC)OC)Nc2ncc3ccn
    (c3n2)c4ccccn4    		 7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE
    9510
    7PZ    		 2 C33 H56 N10 O5 InChI=1S/C33H56N10O5/c1-2
    1(2)28-32(48)39-20-23-11-
    9-10-22(18-23)19-27(44)40
    -25(13-4-7-16-35)30(46)41
    -24(12-3-6-15-34)29(45)38
    -17-8-5-14-26(31(47)43-28
    )42-33(36)37/h9-11,18,21,
    24-26,28H,3-8,12-17,19-20
    ,34-35H2,1-2H3,(H,38,45)(
    H,39,48)(H,40,44)(H,41,46
    )(H,43,47)(H4,36,37,42)/t
    24-,25-,26+,28+/m0/s1;
    RGYZTJZNDKRVTG-WDTRASESSA-N    		 [H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@H](NC(
    =O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[C@H](
    NC1=O)C(C)C)CCCCN)CCCCN; CC(C)C1C(=O)NCc
    2cccc(c2)CC(=O)NC(C(=O)NC(C(=O)NCCCCC(C(
    =O)N1)NC(=N)N)CCCCN)CCCCN; CC(C)[CH]1NC(
    =O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](
    CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N; C
    C(C)[C@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](C
    CCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC
    1=O)c2)NC(N)=N    		 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    9511
    7Q0    		 8 C19 H15 F N2 O InChI=1S/C19H15FN2O/c20-1
    4-8-6-12(7-9-14)19(23)22-
    18-15-3-1-2-11-4-5-13(17(
    11)15)10-16(18)21/h1-3,6-
    10H,4-5,21H2,(H,22,23);
    XFOBJVGGSATXHM-UHFFFAOYSA-N    		 Nc1cc2CCc3cccc(c1NC(=O)c4ccc(F)cc4)c23;
    c1cc2c3c(c1)c(c(cc3CC2)N)NC(=O)c4ccc(cc4
    )F    		 N-(4-azanyl-1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide
    9512
    7Q1
    ZINC000006116263    		 3 C9 H7 N O3 InChI=1S/C9H7NO3/c11-8-7(
    13-9(12)10-8)6-4-2-1-3-5-
    6/h1-5,7H,(H,10,11,12)/t7
    -/m1/s1;
    SBYYYVAMWBVIIX-SSDOTTSWSA-N    		 c1ccc(cc1)C2OC(NC2=O)=O; O=C1NC(=O)[CH](
    O1)c2ccccc2; O=C1NC(=O)[C@H](O1)c2ccccc2
    ; c1ccc(cc1)C2C(=O)NC(=O)O2; c1ccc(cc1)[
    C@@H]2C(=O)NC(=O)O2    		 (5R)-5-phenyl-1,3-oxazolidine-2,4-dione
    9513
    7Q2
    CHEMBL469045
    ZINC000004392967    		 6 C21 H32 N2 O3 InChI=1S/C21H32N2O3/c1-20
    -7-5-13(23-26-10-9-22)11-
    17(20)18(24)12-14-15-3-4-
    19(25)21(15,2)8-6-16(14)2
    0/h14-17H,3-12,22H2,1-2H3
    /b23-13+/t14-,15-,16-,17+
    ,20+,21-/m0/s1;
    MPYLDWFDPHRTEG-PAAYLBSLSA-N    		 CC12CCC(=NOCCN)CC1C(=O)CC3C2CCC4(C3CCC4=
    O)C; C[C@]12CC/C(=N\OCCN)/C[C@@H]1C(=O)C
    [C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C; C[
    C]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[
    CH]3CCC4=O)=NOCCN; C[C@]12CCC(\C[C@@H]1C
    (=O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4
    =O)=N/OCCN    		 (3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;
    Istaroxime
    9514
    7Q3    		 2 C25 H47 N11 O6 InChI=1S/C25H47N11O6/c26-
    10-4-1-7-16-22(40)30-12-6
    -3-9-17(36-25(28)29)23(41
    )33-14-20(38)31-13-19(37)
    32-15-21(39)34-18(24(42)3
    5-16)8-2-5-11-27/h16-18H,
    1-15,26-27H2,(H,30,40)(H,
    31,38)(H,32,37)(H,33,41)(
    H,34,39)(H,35,42)(H4,28,2
    9,36)/t16-,17+,18+/m0/s1;
    WWPJZTJFBPQVSG-RCCFBDPRSA-N    		 NCCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)CNC
    (=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)
    =N; C1CCNC(=O)C(NC(=O)C(NC(=O)CNC(=O)CNC
    (=O)CNC(=O)C(C1)NC(=N)N)CCCCN)CCCCN; [H]
    /N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)
    [C@H](NC(=O)CNC(=O)CNC(=O)CNC1=O)CCCCN)C
    CCCN; NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)C
    NC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)
    =N    		 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine
    9515
    7Q5    		 4 C30 H26 F3 N O7 S InChI=1S/C30H26F3NO7S/c1-
    40-26(37)15-4-18-2-9-21(1
    0-3-18)34(17-30(31,32)33)
    42(38,39)25-16-24-27(19-5
    -11-22(35)12-6-19)28(29(2
    5)41-24)20-7-13-23(36)14-
    8-20/h2-15,24-25,29,35-36
    H,16-17H2,1H3/t24-,25+,29
    +/m0/s1;
    GXSHDDRAERIASI-BOCWGRARSA-N    		 COC(=O)C=Cc1ccc(cc1)N(CC(F)(F)F)[S](=O)(
    =O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5c
    cc(O)cc5; O=S(=O)(C1CC2OC1C(=C2c1ccc(O)c
    c1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(\C=C/C(
    =O)OC)cc1; COC(=O)C=Cc1ccc(cc1)N(CC(F)(F
    )F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c
    5ccc(cc5)O; COC(=O)/C=C\c1ccc(cc1)N(CC(F
    )(F)F)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]
    2O3)c4ccc(cc4)O)c5ccc(cc5)O; COC(=O)\C=C
    /c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]
    2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O
    )cc5    		 methyl 3-(4-{[(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoate
    9516
    7Q6    		 4 C10 H16 N5 O12 P3 Se InChI=1S/C10H16N5O12P3Se/
    c11-10-13-8-7(9(17)14-10)
    12-3-15(8)6-1-4(16)5(25-6
    )2-24-30(23,31)27-29(21,2
    2)26-28(18,19)20/h3-6,16H
    ,1-2H2,(H,21,22)(H,23,31)
    (H2,18,19,20)(H3,11,13,14
    ,17)/t4-,5+,6+,30+/m0/s1;
    UKPXRYIQPLICEM-KUFCIHQDSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)OP(=
    O)(O)O)[SeH])O)N=C(NC2=O)N; NC1=Nc2n(cnc
    2C(=O)N1)[CH]3C[CH](O)[CH](CO[P]([SeH])(
    =O)O[P](O)(=O)O[P](O)(O)=O)O3; NC1=Nc2n(
    cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@]
    ([SeH])(=O)O[P](O)(=O)O[P](O)(O)=O)O3; c
    1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O
    )(OP(=O)(O)OP(=O)(O)O)[SeH])O)N=C(NC2=O)
    N    		 [[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate
    9517
    7Q7
    CHEMBL3633360
    ZINC000473167251    		 4 C23 H20 N4 O3 InChI=1S/C23H20N4O3/c1-28
    -18-11-13(12-19(29-2)22(1
    8)30-3)20-21-17(8-10-25-2
    0)26-23(27-21)15-5-4-6-16
    -14(15)7-9-24-16/h4-12,24
    H,1-3H3,(H,26,27);
    GZJHBGSBVSNHCJ-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4cc
    cc5[nH]ccc45; COc1cc(cc(c1OC)OC)c2c3c(cc
    n2)[nH]c(n3)c4cccc5c4cc[nH]5; COc1c(c(OC
    )cc(c1)c2nccc3c2nc(n3)c4cccc5c4ccn5)OC    		 2-(1H-indol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
    9518
    7Q8    		 1 C13 H13 Cl In N4 S InChI=1S/C13H14N4S.ClH.In
    /c1-17(2)13(18)16-14-9-11
    -8-7-10-5-3-4-6-12(10)15-
    11;;/h3-9H,1-2H3,(H,16,18
    );1H;/q;;+2/p-2/b14-9+;;;
    UONWAYHNZCSNIT-CAJRCRMVSA-L    		 CN(C)C(=NN=Cc1ccc2ccccc2n1)S[In]Cl; CN(C
    )C1=N[N]2=CC3=CC=C4C=CC=CC4=[N]3[In]2(S1
    )Cl    		 16-chloranyl-~{N},~{N}-dimethyl-15-thia-1$l^{4},12$l^{4},13-triaza-16$l^{4}-indatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1,3,5,7,9,11,13-heptaen-14-amine
    9519
    7Q9    		 32 C29 H57 N O8 P InChI=1S/C29H56NO8P/c1-6-
    8-9-10-11-12-13-14-15-16-
    17-18-19-20-21-22-29(32)3
    5-25-27(38-28(31)7-2)26-3
    7-39(33,34)36-24-23-30(3,
    4)5/h14-15,27H,6-13,16-26
    H2,1-5H3/p+1/b15-14-/t27-
    /m1/s1;
    WGQFZGXSOWUAAH-GTPZACKGSA-O    		 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)
    (O)OCC[N+](C)(C)C)OC(=O)CC; CCCCCCCCC=CC
    CCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)
    OC(=O)CC; CCCCCCCCC=CCCCCCCCC(=O)OC[CH](
    CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC; C[N
    +](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=
    C\CCCCCCCC)OC(=O)CC; CCCCCCCC\C=C/CCCCCC
    CC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C
    )OC(=O)CC    		 [(2~{R})-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] (~{Z})-octadec-9-enoate
    9520
    7QA
    ZINC000584905384    		 4 C11 H19 N3 O7 InChI=1S/C11H19N3O7/c1-5(
    9(16)17)13-8(15)7(14-11(2
    0)21)4-2-3-6(12)10(18)19/
    h5-7,14H,2-4,12H2,1H3,(H,
    13,15)(H,16,17)(H,18,19)(
    H,20,21)/t5-,6-,7+/m1/s1;
    HUCJTZSCCQLPOD-QYNIQEEDSA-N    		 C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)N
    C(O)=O)C(O)=O; C[C@H](C(=O)O)NC(=O)[C@H]
    (CCC[C@H](C(=O)O)N)NC(=O)O; CC(C(=O)O)NC
    (=O)C(CCCC(C(=O)O)N)NC(=O)O; C[CH](NC(=O
    )[CH](CCC[CH](N)C(O)=O)NC(O)=O)C(O)=O; C
    (CCCC(C(NC(C)C(O)=O)=O)NC(O)=O)(C(O)=O)N    		 (2R,6S)-2-amino-6-(carboxyamino)-7-{[(1R)-1-carboxyethyl]amino}-7-oxoheptanoic acid
    9521
    7QB
    CHEMBL5285810    		 2 C50 H59 F3 N10 O6 S InChI=1S/C50H59F3N10O6S/c
    1-29(31-12-14-32(15-13-31
    )44-30(2)56-28-70-44)57-4
    7(67)40-23-34(64)26-63(40
    )48(68)45(49(3,4)5)60-43(
    65)27-61-18-20-62(21-19-6
    1)33-16-17-38(41(22-33)69
    -7)59-42-24-39(36(25-55-4
    2)50(51,52)53)58-37-11-9-
    8-10-35(37)46(66)54-6/h8-
    17,22,24-25,28-29,34,40,4
    5,64H,18-21,23,26-27H2,1-
    7H3,(H,54,66)(H,57,67)(H,
    60,65)(H2,55,58,59)/t29-,
    34+,40-,45+/m0/s1;
    ZGSWGXNEXAXEGV-XFCHVEHOSA-N    		 Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(
    =O)C(C(C)(C)C)NC(=O)CN4CCN(CC4)c5ccc(c(c
    5)OC)Nc6cc(c(cn6)C(F)(F)F)Nc7ccccc7C(=O)
    NC)O; CNC(=O)c1ccccc1Nc2cc(Nc3ccc(cc3OC)
    N4CCN(CC4)CC(=O)N[C@H](C(=O)N5C[C@H](O)C
    [C@H]5C(=O)N[C@@H](C)c6ccc(cc6)c7scnc7C)
    C(C)(C)C)ncc2C(F)(F)F; Cc1c(scn1)c2ccc(c
    c2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[
    C@H](C(C)(C)C)NC(=O)CN4CCN(CC4)c5ccc(c(c
    5)OC)Nc6cc(c(cn6)C(F)(F)F)Nc7ccccc7C(=O)
    NC)O; CNC(=O)c1ccccc1Nc2cc(Nc3ccc(cc3OC)
    N4CCN(CC4)CC(=O)N[CH](C(=O)N5C[CH](O)C[C
    H]5C(=O)N[CH](C)c6ccc(cc6)c7scnc7C)C(C)(
    C)C)ncc2C(F)(F)F    		 (2S,4R)-4-hydroxy-1-((S)-2-(2-(4-(3-methoxy-4-((4-((2-(methylcarbamoyl)phenyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)phenyl)piperazin-1-yl)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide;
    (2S,4R)-1-[(2S)-2-[2-[4-[3-methoxy-4-[[4-[[2-(methylcarbamoyl)phenyl]amino]-5-(trifluoromethyl)pyridin-2-yl]amino]phenyl]piperazin-1-yl]ethanoylamino]-3,3-dimethyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    9522
    7QC
    CHEMBL5189001    		 1 C20 H20 N4 O2 InChI=1S/C20H20N4O2/c1-24
    -12-23-19(20(24)15-6-4-13
    (10-21)5-7-15)18-16(25-2)
    8-14(11-22)9-17(18)26-3/h
    4-9,12H,11,22H2,1-3H3;
    ZMYTUDHTGNNWHO-UHFFFAOYSA-N    		 COc1cc(CN)cc(OC)c1c2ncn(C)c2c3ccc(cc3)C#
    N; Cn1cnc(c1c2ccc(cc2)C#N)c3c(cc(cc3OC)C
    N)OC    		 4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile
    9523
    7QD
    ZINC000001529859    		 4 C7 H8 O8 InChI=1S/C7H8O8/c8-3(5(11
    )12)1-7(15,6(13)14)2-4(9)
    10/h15H,1-2H2,(H,9,10)(H,
    11,12)(H,13,14)/t7-/m0/s1;
    RQMCNDRMPZBEOD-ZETCQYMHSA-N    		 OC(=O)C[C](O)(CC(=O)C(O)=O)C(O)=O; O=C(C
    C(CC(O)=O)(C(=O)O)O)C(=O)O; C(C(=O)C(=O)
    O)C(CC(=O)O)(C(=O)O)O; OC(=O)C[C@@](O)(C
    C(=O)C(O)=O)C(O)=O; C(C(=O)C(=O)O)[C@](C
    C(=O)O)(C(=O)O)O    		 (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid
    9524
    7QE
    CHEMBL4065995    		 3 C3 H2 F3 N O3 InChI=1S/C3H2F3NO3/c4-3(5
    ,6)1(7-10)2(8)9/h10H,(H,8
    ,9)/b7-1-;
    ABQHLJFPKHMBRJ-XFSBKJJWSA-N    		 C(=NO)(C(=O)O)C(F)(F)F; O\N=C(\C(O)=O)C(
    F)(F)F; FC(F)(F)C(=N\O)/C(O)=O; C(=N/O)(
    \C(=O)O)/C(F)(F)F; ON=C(C(O)=O)C(F)(F)F    		 (2Z)-3,3,3-trifluoro-2-(hydroxyimino)propanoic acid
    9525
    7QF    		 1 C17 H17 N3 O InChI=1S/C17H17N3O/c18-10
    -15-9-13(4-5-16(15)19)12-
    2-1-3-14(8-12)17-11-20-6-
    7-21-17/h1-5,8-9,17,20H,6
    -7,11,19H2/t17-/m0/s1;
    RKLBLNPSMVENJK-KRWDZBQOSA-N    		 c1cc(cc(c1)[C@@H]2CNCCO2)c3ccc(c(c3)C#N)
    N; Nc1ccc(cc1C#N)c2cccc(c2)[C@@H]3CNCCO3
    ; c1cc(cc(c1)C2CNCCO2)c3ccc(c(c3)C#N)N;
    Nc1ccc(cc1C#N)c2cccc(c2)[CH]3CNCCO3    		 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile
    9526
    7QG    		 2 C26 H49 N11 O6 InChI=1S/C26H49N11O6/c27-
    11-4-1-7-17-23(41)32-13-6
    -3-9-18(37-26(29)30)24(42
    )34-16-22(40)33-15-21(39)
    31-14-10-20(38)35-19(25(4
    3)36-17)8-2-5-12-28/h17-1
    9H,1-16,27-28H2,(H,31,39)
    (H,32,41)(H,33,40)(H,34,4
    2)(H,35,38)(H,36,43)(H4,2
    9,30,37)/t17-,18+,19-/m0/
    s1;
    XSPDUESCUCXBJJ-OTWHNJEPSA-N    		 [H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@H](NC(
    =O)[C@@H](NC(=O)CCNC(=O)CNC(=O)CNC1=O)CC
    CCN)CCCCN; NCCCC[CH]1NC(=O)[CH](CCCCN)NC
    (=O)CCNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O
    )NC(N)=N; C1CCNC(=O)C(NC(=O)C(NC(=O)CCNC
    (=O)CNC(=O)CNC(=O)C(C1)NC(=N)N)CCCCN)CCC
    CN; NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)
    CCNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)N
    C(N)=N    		 1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine
    9527
    7QH    		 4 C4 H4 F3 N3 O3 InChI=1S/C4H4F3N3O3/c5-4(
    6,7)1(2(11)12)9-10-3(8)13
    /h(H,11,12)(H3,8,10,13)/b
    9-1+;
    FPZRQHLDHOFSAY-XLUWADSXSA-N    		 C(=NNC(=O)N)(C(=O)O)C(F)(F)F; NC(=O)NN=C
    (C(O)=O)C(F)(F)F; NC(=O)N/N=C(C(O)=O)/C(
    F)(F)F; O=C(N)N\N=C(/C(=O)O)C(F)(F)F    		 (2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid
    9528
    7QI    		 1 C17 H17 N3 O InChI=1S/C17H17N3O/c18-10
    -15-9-13(4-5-16(15)19)12-
    2-1-3-14(8-12)17-11-21-7-
    6-20-17/h1-5,8-9,17,20H,6
    -7,11,19H2/t17-/m0/s1;
    RZHAJCGWKKXEGM-KRWDZBQOSA-N    		 Nc1ccc(cc1C#N)c2cccc(c2)[CH]3COCCN3; c1c
    c(cc(c1)C2COCCN2)c3ccc(c(c3)C#N)N; Nc1cc
    c(cc1C#N)c2cccc(c2)[C@@H]3COCCN3; c1cc(c
    c(c1)[C@@H]2COCCN2)c3ccc(c(c3)C#N)N    		 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile
    9529
    7QJ    		 1 C18 H18 F3 N3 O3 InChI=1S/C18H18F3N3O3/c1-
    24(13-7-3-5-11-4-2-6-12(1
    1)13)15-10-14(18(19,20)21
    )22-17(23-15)27-9-8-16(25
    )26/h3,5,7,10H,2,4,6,8-9H
    2,1H3,(H,25,26);
    YMSJOQCCWIPKGF-UHFFFAOYSA-N    		 CN(c1cc(nc(OCCC(O)=O)n1)C(F)(F)F)c2cccc3
    CCCc23; CN(c1cccc2c1CCC2)c3cc(nc(n3)OCCC
    (=O)O)C(F)(F)F    		 3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid
    9530
    7QK    		 0 C9 H18 N2 O3 InChI=1S/C9H18N2O3/c1-7(1
    2)11(2)6-4-3-5-8(10)9(13)
    14/h8H,3-6,10H2,1-2H3,(H,
    13,14)/t8-/m0/s1;
    JDOAXXVMDRGGTF-QMMMGPOBSA-N    		 CC(=O)N(C)CCCCC(C(=O)O)N; CN(CCCC[CH](N)
    C(O)=O)C(C)=O; NC(CCCCN(C)C(C)=O)C(=O)O;
    CN(CCCC[C@H](N)C(O)=O)C(C)=O; CC(=O)N(C
    )CCCC[C@@H](C(=O)O)N    		 N~6~-acetyl-N~6~-methyl-L-lysine
    9531
    7QL
    CHEMBL5278563    		 1 C19 H21 N3 O InChI=1S/C19H21N3O/c20-12
    -16-10-15(4-5-18(16)22)14
    -2-1-3-17(11-14)19(13-21)
    6-8-23-9-7-19/h1-5,10-11H
    ,6-9,13,21-22H2;
    BUTIEFAPHPBHTK-UHFFFAOYSA-N    		 NCC1(CCOCC1)c2cccc(c2)c3ccc(N)c(c3)C#N;
    c1cc(cc(c1)C2(CCOCC2)CN)c3ccc(c(c3)C#N)N    		 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile
    9532
    7QM    		 2 C19 H39 N5 O10 InChI=1S/C19H39N5O10/c1-2
    4-10-11(26)8(4-25)32-19(1
    4(10)29)34-17-6(22)2-5(21
    )16(15(17)30)33-18-9(23)1
    3(28)12(27)7(3-20)31-18/h
    5-19,24-30H,2-4,20-23H2,1
    H3/t5-,6+,7+,8+,9+,10-,11
    +,12+,13+,14+,15-,16+,17-
    ,18+,19+/m0/s1;
    DXFGBSJHOFHYGL-OADJNCRJSA-N    		 C3(O)C(OC1C(C(C(CC1N)N)OC2OC(CN)C(C(C2N)
    O)O)O)OC(CO)C(C3NC)O; CNC1C(C(OC(C1O)OC2
    C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)N)N)N)CO
    )O; CN[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1
    O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O
    [C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O
    )O)N)N)N)CO)O; CN[C@H]1[C@H](O)[C@@H](CO
    )O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O
    [C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N
    )[C@@H]2O)[C@@H]1O; CN[CH]1[CH](O)[CH](C
    O)O[CH](O[CH]2[CH](N)C[CH](N)[CH](O[CH]3
    O[CH](CN)[CH](O)[CH](O)[CH]3N)[CH]2O)[CH
    ]1O    		 (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
    9533
    7QN
    CHEMBL3774774
    ZINC000263620487    		 1 C23 H27 N O3 InChI=1S/C23H27NO3/c1-15(
    2)14-24-13-12-19-16(3)21(
    25)10-9-20(19)23(24)18-7-
    4-17(5-8-18)6-11-22(26)27
    /h4-11,15,23,25H,12-14H2,
    1-3H3,(H,26,27)/b11-6+/t2
    3-/m1/s1;
    GXHVLFQIBPXKMS-ZWPAVUJESA-N    		 Cc1c(ccc2c1CCN([C@@H]2c3ccc(cc3)/C=C/C(=
    O)O)CC(C)C)O; Cc1c(ccc2c1CCN(C2c3ccc(cc3
    )C=CC(=O)O)CC(C)C)O; CC(C)CN1CCc2c(C)c(O
    )ccc2[CH]1c3ccc(C=CC(O)=O)cc3; CC(C)CN1C
    Cc2c(C)c(O)ccc2[C@H]1c3ccc(\C=C\C(O)=O)c
    c3    		 (E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
    9534
    7QO    		 1 C10 H13 N3 O7 InChI=1S/C10H13N3O7/c11-3
    -1-2-13(10(19)12-3)8-6(16
    )4(14)5(15)7(20-8)9(17)18
    /h1-2,4-8,14-16H,(H,17,18
    )(H2,11,12,19)/t4-,5-,6+,
    7-,8+/m0/s1;
    CHKIQPXDGYGCHW-YOWKYNACSA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH]([CH](O)[CH](
    O)[CH]2O)C(O)=O; NC1=NC(=O)N(C=C1)[C@@H]
    2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O
    ; C1=CN(C(=O)N=C1N)C2C(C(C(C(O2)C(=O)O)O
    )O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H
    ]([C@@H]([C@H](O2)C(=O)O)O)O)O    		 (2~{S},3~{S},4~{S},5~{R},6~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
    9535
    7QP    		 3 C16 H25 N2 O7 P InChI=1S/C16H25N2O7P/c1-9
    -3-4-11(16(20)21)5-14(9)1
    8-7-13-12(8-25-26(22,23)2
    4)6-17-10(2)15(13)19/h6,9
    ,11,14,18-19H,3-5,7-8H2,1
    -2H3,(H,20,21)(H2,22,23,2
    4)/t9-,11-,14+/m1/s1;
    VMGXIUNFRDERKW-UDZFHETQSA-N    		 C[CH]1CC[CH](C[CH]1NCc2c(O)c(C)ncc2CO[P]
    (O)(O)=O)C(O)=O; C[C@@H]1CC[C@H](C[C@@H]
    1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O; C
    c1c(c(c(cn1)COP(=O)(O)O)CNC2CC(CCC2C)C(=
    O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H]2
    C[C@@H](CC[C@H]2C)C(=O)O)O; Oc1c(CNC2CC(
    CCC2C)C(=O)O)c(cnc1C)COP(=O)(O)O    		 (1R,3S,4R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclohexane-1-carboxylic acid
    9536
    7QQ
    CHEMBL1532203
    ZINC000000319631    		 4 C10 H10 N2 O2 S InChI=1S/C10H10N2O2S/c1-6
    (13)11-10-12-8-5-7(14-2)3
    -4-9(8)15-10/h3-5H,1-2H3,
    (H,11,12,13);
    ZKNFVQNHIHCHEW-UHFFFAOYSA-N    		 CC(=O)Nc1nc2cc(ccc2s1)OC; COc1ccc2sc(NC(
    C)=O)nc2c1    		 N-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide
    9537
    7QR
    CHEMBL5266306    		 1 C13 H14 Cl N3 InChI=1S/C13H14ClN3/c14-1
    3-10(3-4-12(16)11(13)7-15
    )6-9-2-1-5-17-8-9/h3-4,6,
    17H,1-2,5,8,16H2/b9-6-;
    YOLYWAXWUJIFMT-TWGQIWQCSA-N    		 c1cc(c(c(c1/C=C\2/CCCNC2)Cl)C#N)N; Nc1cc
    c(\C=C/2CCCNC/2)c(Cl)c1C#N; c1cc(c(c(c1C
    =C2CCCNC2)Cl)C#N)N; Nc1ccc(C=C2CCCNC2)c(
    Cl)c1C#N    		 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile
    9538
    7QS
    ZINC000027870310    		 1 C9 H7 N O2 S InChI=1S/C9H7NO2S/c11-8-7
    (13-9(12)10-8)6-4-2-1-3-5
    -6/h1-5,7H,(H,10,11,12)/t
    7-/m1/s1;
    CJOPVUUYQFODBM-SSDOTTSWSA-N    		 c1ccc(cc1)[C@@H]2C(=O)NC(=O)S2; O=C1NC(=
    O)[CH](S1)c2ccccc2; O=C1NC(=O)[C@H](S1)c
    2ccccc2; c1ccc(cc1)C2C(=O)NC(=O)S2; c1cc
    c(cc1)C2C(NC(=O)S2)=O    		 (5R)-5-phenyl-1,3-thiazolidine-2,4-dione
    9539
    7QT    		 6 C11 H16 F N5 O10 P2 InChI=1S/C11H16FN5O10P2/c
    1-11(12)6(18)4(2-25-29(23
    ,24)27-28(20,21)22)26-9(1
    1)17-3-14-5-7(17)15-10(13
    )16-8(5)19/h3-4,6,9,18H,2
    H2,1H3,(H,23,24)(H2,20,21
    ,22)(H3,13,15,16,19)/t4-,
    6-,9-,11-/m1/s1;
    LEEQMJUVDQBILY-GITKWUPZSA-N    		 CC1(C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O
    )OP(=O)(O)O)O)F; C[C@]1([C@@H]([C@H](O[C
    @H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OP(=O)
    (O)O)O)F; C[C@@]1(F)[C@H](O)[C@@H](CO[P]
    (O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC
    (=Nc23)N; C[C]1(F)[CH](O)[CH](CO[P](O)(=
    O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23
    )N    		 [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate;
    AT-8500
    9540
    7QU
    CHEMBL4877264    		 2 C22 H26 Cl N7 O InChI=1S/C22H26ClN7O/c1-1
    3(31)28-4-6-29(7-5-28)15-
    9-16(10-15)30-11-17(14-2-
    3-18(23)19(24)8-14)20-21(
    25)26-12-27-22(20)30/h2-3
    ,8,11-12,15-16H,4-7,9-10,
    24H2,1H3,(H2,25,26,27)/t1
    5-,16+;
    YFVCYTODGMGPAD-IYBDPMFKSA-N    		 CC(=O)N1CCN(CC1)[CH]2C[CH](C2)n3cc(c4ccc
    (Cl)c(N)c4)c5c(N)ncnc35; CC(=O)N1CCN(CC1
    )[C@@H]2C[C@@H](C2)n3cc(c4ccc(Cl)c(N)c4)
    c5c(N)ncnc35; Clc1ccc(cc1N)c1cn(C2CC(C2)
    N2CCN(CC2)C(C)=O)c2ncnc(N)c21; CC(=O)N1C
    CN(CC1)C2CC(C2)n3cc(c4c3ncnc4N)c5ccc(c(c
    5)N)Cl    		 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one
    9541
    7QV    		 2 C11 H11 N O5 InChI=1S/C11H11NO5/c1-15-
    6-3-4-7(8(5-6)16-2)9-10(1
    3)12-11(14)17-9/h3-5,9H,1
    -2H3,(H,12,13,14)/t9-/m1/
    s1;
    DYQPYOADVGRZGW-SECBINFHSA-N    		 COc1ccc([C@H]2OC(=O)NC2=O)c(OC)c1; COc1c
    cc(c(c1)OC)C2C(=O)NC(=O)O2; COc1ccc(c(c1
    )OC)[C@@H]2C(=O)NC(=O)O2; COc1ccc([CH]2O
    C(=O)NC2=O)c(OC)c1; c2c(C1C(NC(O1)=O)=O)
    c(cc(c2)OC)OC    		 (5R)-5-(2,4-dimethoxyphenyl)-1,3-oxazolidine-2,4-dione
    9542
    7QW
    CHEMBL5280643    		 1 C20 H21 N3 O InChI=1S/C20H21N3O/c21-18
    -7-9-23(13-18)12-14-2-1-3
    -15(10-14)16-4-5-19-17(11
    -16)6-8-22-20(19)24/h1-6,
    8,10-11,18H,7,9,12-13,21H
    2,(H,22,24)/t18-/m1/s1;
    KJCKVXKGXLPESD-GOSISDBHSA-N    		 c1cc(cc(c1)c2ccc3c(c2)ccnc3O)CN4CCC(C4)N
    ; N[C@@H]1CCN(C1)Cc2cccc(c2)c3ccc4c(O)nc
    cc4c3; N[CH]1CCN(C1)Cc2cccc(c2)c3ccc4c(O
    )nccc4c3    		 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one
    9543
    7QX    		 1 C12 H22 N2 O4 InChI=1S/C12H22N2O4/c1-4-
    7(2)9-11(17)13-8(10(16)14
    -9)5-12(3,18)6-15/h7-9,15
    ,18H,4-6H2,1-3H3,(H,13,17
    )(H,14,16)/t7-,8-,9-,12+/
    m0/s1;
    KJJLKZILTAEYLN-PHGLEFOZSA-N    		 CC[CH](C)[CH]1NC(=O)[CH](C[C](C)(O)CO)NC
    1=O; CCC(C)C1C(=O)NC(C(=O)N1)CC(C)(CO)O;
    CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N1)C[C
    @](C)(CO)O; CC[C@H](C)[C@@H]1NC(=O)[C@H]
    (C[C@@](C)(O)CO)NC1=O    		 (3S,6S)-3-[(2S)-butan-2-yl]-6-[(2R)-2-methyl-2,3-bis(oxidanyl)propyl]piperazine-2,5-dion
    9544
    7QY    		 1 C12 H13 N O4 S InChI=1S/C12H13NO4S/c1-16
    -8-4-3-7(9(6-8)17-2)5-10-
    11(14)13-12(15)18-10/h3-4
    ,6,10H,5H2,1-2H3,(H,13,14
    ,15)/t10-/m1/s1;
    KGQRHOMYUSKNBZ-SNVBAGLBSA-N    		 COc1ccc(C[CH]2SC(=O)NC2=O)c(OC)c1; COc1c
    cc(c(c1)OC)C[C@@H]2C(=O)NC(=O)S2; COc1cc
    c(c(c1)OC)CC2C(=O)NC(=O)S2; COc1ccc(C[C@
    H]2SC(=O)NC2=O)c(OC)c1; c1cc(cc(c1CC2C(N
    C(S2)=O)=O)OC)OC    		 (5R)-5-[(2,4-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
    9545
    7QZ    		 2 C35 H29 F4 N7 O4 S InChI=1S/C35H29F4N7O4S/c1
    -34(30-11-5-7-14-40-30,31
    -12-6-8-15-41-31)46-16-13
    -24-27(44-51(49,50)21-35(
    37,38)39)17-22(19-29(24)4
    6)23-18-28(32(47)45(2)20-
    23)43-33(48)42-26-10-4-3-
    9-25(26)36/h3-20,44H,21H2
    ,1-2H3,(H2,42,43,48);
    RFUGSFUWHIKRES-UHFFFAOYSA-N    		 CN1C=C(C=C(NC(=O)Nc2ccccc2F)C1=O)c3cc(N[
    S](=O)(=O)CC(F)(F)F)c4ccn(c4c3)[C](C)(c5
    ccccn5)c6ccccn6; CN1C=C(C=C(NC(=O)Nc2ccc
    cc2F)C1=O)c3cc(N[S](=O)(=O)CC(F)(F)F)c4c
    cn(c4c3)[C@@](C)(c5ccccn5)c6ccccn6; Fc1c
    cccc1NC(=O)NC1=CC(=CN(C)C1=O)c1cc2c(ccn2
    C(C)(c2ccccn2)c2ccccn2)c(c1)NS(=O)(=O)CC
    (F)(F)F; CC(c1ccccn1)(c2ccccn2)n3ccc4c3c
    c(cc4NS(=O)(=O)CC(F)(F)F)C5=CN(C(=O)C(=C
    5)NC(=O)Nc6ccccc6F)C    		 N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide
    9546
    7R0
    ZINC000199912462    		 0 C17 H17 N5 O4 InChI=1S/C17H17N5O4/c18-1
    3(6-11-7-19-9-20-11)16-21
    -14(17(26)22(16)8-15(24)2
    5)5-10-1-3-12(23)4-2-10/h
    1-5,7,9,13,23H,6,8,18H2,(
    H,19,20)(H,24,25)/b14-5+/
    t13-/m0/s1;
    FIDPOCJZDAHCBZ-XJHOQXEQSA-N    		 N[CH](Cc1c[nH]cn1)C2=NC(=Cc3ccc(O)cc3)C(
    =O)N2CC(O)=O; N[C@@H](Cc1c[nH]cn1)C2=NC(
    =C/c3ccc(O)cc3)/C(=O)N2CC(O)=O; c1cc(ccc
    1C=C2C(=O)N(C(=N2)C(Cc3c[nH]cn3)N)CC(=O)
    O)O; c1cc(ccc1/C=C/2\C(=O)N(C(=N2)[C@H](
    Cc3c[nH]cn3)N)CC(=O)O)O    		 2-[(4E)-2-[(1S)-1-azanyl-2-(1H-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid;
    CHROMOPHORE (HIS-TYR-GLY)
    9547
    7R1    		 1 C12 H13 N O3 S2 InChI=1S/C12H13NO3S2/c1-1
    5-8-4-3-7(9(6-8)16-2)5-10
    -11(14)13-12(17)18-10/h3-
    4,6,10H,5H2,1-2H3,(H,13,1
    4,17)/t10-/m1/s1;
    VFBHENTYUHYMTR-SNVBAGLBSA-N    		 COc1ccc(c(c1)OC)C[C@@H]2C(=O)NC(=S)S2; c
    1cc(cc(c1CC2C(NC(=S)S2)=O)OC)OC; COc1ccc
    (c(c1)OC)CC2C(=O)NC(=S)S2; COc1ccc(C[C@H
    ]2SC(=S)NC2=O)c(OC)c1; COc1ccc(C[CH]2SC(
    =S)NC2=O)c(OC)c1    		 (5R)-5-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
    9548
    7R2
    CHEMBL2219913
    ZINC000095552482    		 6 C19 H26 N4 S InChI=1S/C19H26N4S/c1-3-2
    2(2)11-12-23-10-4-6-15-14
    -16(8-9-17(15)23)21-19(20
    )18-7-5-13-24-18/h5,7-9,1
    3-14H,3-4,6,10-12H2,1-2H3
    ,(H2,20,21);
    GDMWZTBOBNMXTL-UHFFFAOYSA-N    		 c1(sccc1)/C(Nc3cc2CCCN(c2cc3)CCN(C)CC)=N
    ; CCN(C)CCN1CCCc2cc(NC(=N)c3sccc3)ccc12;
    CCN(C)CCN1CCCc2c1ccc(c2)NC(=N)c3cccs3;
    [H]/N=C(\c1cccs1)/Nc2ccc3c(c2)CCCN3CCN(C
    )CC    		 N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide
    9549
    7R3
    CHEMBL2107830
    DB09038
    ZINC000036520252    		 3 C23 H27 Cl O7 InChI=1S/C23H27ClO7/c24-1
    8-6-3-14(23-22(28)21(27)2
    0(26)19(11-25)31-23)10-15
    (18)9-13-1-4-16(5-2-13)30
    -17-7-8-29-12-17/h1-6,10,
    17,19-23,25-28H,7-9,11-12
    H2/t17-,19+,20+,21-,22+,2
    3-/m0/s1;
    OBWASQILIWPZMG-QZMOQZSNSA-N    		 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2ccc(
    Cl)c(Cc3ccc(O[CH]4CCOC4)cc3)c2; c1cc(ccc
    1Cc2cc(ccc2Cl)C3C(C(C(C(O3)CO)O)O)O)OC4C
    COC4; c1cc(ccc1Cc2cc(ccc2Cl)[C@H]3[C@@H]
    ([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4C
    COC4; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C
    @@H]1O)c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc
    3)c2    		 (2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;
    Empagliflozin
    9550
    7R4    		 1 C10 H9 N O S2 InChI=1S/C10H9NOS2/c12-9-
    8(14-10(13)11-9)6-7-4-2-1
    -3-5-7/h1-5,8H,6H2,(H,11,
    12,13)/t8-/m1/s1;
    HEFVAMUJRPNDFW-MRVPVSSYSA-N    		 c1ccc(cc1)CC2C(NC(=S)S2)=O; c1ccc(cc1)C[
    C@@H]2C(=O)NC(=S)S2; O=C1NC(=S)S[CH]1Cc2
    ccccc2; O=C1NC(=S)S[C@@H]1Cc2ccccc2; c1c
    cc(cc1)CC2C(=O)NC(=S)S2    		 (5R)-5-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
    9551
    7R5    		 1 C17 H17 Cl N6 O3 InChI=1S/C17H17ClN6O3/c18
    -12-9-19-3-1-13(12)20-14(
    25)10-24-4-2-11-15(24)21-
    17(22-16(11)26)23-5-7-27-
    8-6-23/h1-4,9H,5-8,10H2,(
    H,19,20,25)(H,21,22,26);
    UBZJGLCPAAWTIL-UHFFFAOYSA-N    		 Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc12)N1C
    COCC1; c1cncc(c1NC(=O)Cn2ccc3c2N=C(NC3=O
    )N4CCOCC4)Cl; Clc1cnccc1NC(=O)Cn2ccc3C(=
    O)NC(=Nc23)N4CCOCC4    		 N-(3-chloropyridin-4-yl)-2-[2-(morpholin-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
    9552
    7R6    		 0 C17 H14 N4 O4 InChI=1S/C17H14N4O4/c22-1
    3-4-1-11(2-5-13)7-14-17(2
    5)21(9-16(23)24)15(20-14)
    6-3-12-8-18-10-19-12/h1-8
    ,10,22H,9H2,(H,18,19)(H,2
    3,24)/b6-3+,14-7+;
    STRYMBWJHWRMBE-OPACAPKMSA-N    		 c1cc(ccc1C=C2C(=O)N(C(=N2)C=Cc3c[nH]cn3)
    CC(=O)O)O; c1cc(ccc1/C=C/2\C(=O)N(C(=N2)
    /C=C/c3c[nH]cn3)CC(=O)O)O; OC(=O)CN1C(=O
    )C(=Cc2ccc(O)cc2)N=C1C=Cc3c[nH]cn3; OC(=
    O)CN1C(=O)C(=C/c2ccc(O)cc2)\N=C1\C=C\c3c
    [nH]cn3    		 2-[(4E)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid;
    RED CHROMOPHORE (HIS, TYR, GLY)
    9553
    7R7    		 1 C11 H11 N O4 S InChI=1S/C11H11NO4S/c1-14
    -6-3-4-7(8(5-6)15-2)9-10(
    13)12-11(17)16-9/h3-5,9H,
    1-2H3,(H,12,13,17)/t9-/m1
    /s1;
    OLPJWIMQEIBDQP-SECBINFHSA-N    		 COc1ccc([C@H]2OC(=S)NC2=O)c(OC)c1; COc1c
    cc(c(c1)OC)[C@@H]2C(=O)NC(=S)O2; c2c(C1C
    (NC(O1)=S)=O)c(cc(c2)OC)OC; COc1ccc(c(c1
    )OC)C2C(=O)NC(=S)O2; COc1ccc([CH]2OC(=S)
    NC2=O)c(OC)c1    		 (5R)-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
    9554
    7R8
    ZINC000002516802    		 3 C11 H10 N2 O InChI=1S/C11H10N2O/c12-11
    (13)9-2-1-8-6-10(14)4-3-7
    (8)5-9/h1-6,14H,(H3,12,13
    );
    ULKSSXOMKDEKPC-UHFFFAOYSA-N    		 c1cc(cc2c1cc(cc2)O)C(=N)N; NC(=N)c1ccc2c
    c(O)ccc2c1; [H]/N=C(\c1ccc2cc(ccc2c1)O)/
    N    		 6-oxidanylnaphthalene-2-carboximidamide
    9555
    7R9
    CHEMBL3091501
    ZINC000098208578    		 3 C26 H32 Cl F2 N5 O6 S2 InChI=1S/C26H32ClF2N5O6S2
    /c1-32(2)16-11-13-33(15-1
    6)25(37)17(14-30-24(36)19
    -9-10-21(27)41-19)31-42(3
    8,39)20-7-5-6-18(23(20)40
    -26(28)29)34-12-4-3-8-22(
    34)35/h5-7,9-10,16-17,26,
    31H,3-4,8,11-15H2,1-2H3,(
    H,30,36)/t16-,17-/m0/s1;
    GMYAFDWQODYJNI-IRXDYDNUSA-N    		 CN(C)C1CCN(C1)C(=O)C(CNC(=O)c2ccc(s2)Cl)
    NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4=O; O=
    C(NCC(C(=O)N1CCC(N(C)C)C1)NS(=O)(=O)c3cc
    cc(N2C(=O)CCCC2)c3OC(F)F)c4sc(Cl)cc4; CN
    (C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)c2ccc(
    s2)Cl)NS(=O)(=O)c3cccc(c3OC(F)F)N4CCCCC4
    =O; CN(C)[C@H]1CCN(C1)C(=O)[C@H](CNC(=O)
    c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4CCCCC4=
    O)c3OC(F)F; CN(C)[CH]1CCN(C1)C(=O)[CH](C
    NC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cccc(N4C
    CCCC4=O)c3OC(F)F    		 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-amide
    9556
    7RA
    DB02770
    ZINC000031976807    		 1 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    10-12-1-4-8(14-10)13-3-15
    (4)9-7(17)6(16)5(22-9)2-2
    1-23(18,19)20/h1,3,5-7,9,
    16-17H,2H2,(H2,11,12,14)(
    H2,18,19,20)/t5-,6-,7-,9+
    /m1/s1;
    UDRQVOJQMHZSIM-PULFBKJNSA-N    		 Nc1ncc2n(cnc2n1)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3O; Nc1ncc2n(cnc2n1)[C@H]3O[
    C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O; c1c
    2c(ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP
    (=O)(O)O)O)O)nc(n1)N; c1c2c(ncn2C3C(C(C(
    O3)COP(=O)(O)O)O)O)nc(n1)N; O=P(O)(O)OCC
    3OC(n2cnc1nc(ncc12)N)C(O)C3O    		 7-ALPHA-D-RIBOFURANOSYL-2-AMINOPURINE-5'-PHOSPHATE
    9557
    7RB    		 1 C25 H25 Cl N6 O2 InChI=1S/C25H25ClN6O2/c26
    -20-15-27-10-6-21(20)28-2
    2(33)16-32-13-9-19-23(32)
    29-25(30-24(19)34)31-11-7
    -18(8-12-31)14-17-4-2-1-3
    -5-17/h1-6,9-10,13,15,18H
    ,7-8,11-12,14,16H2,(H,27,
    28,33)(H,29,30,34);
    QBLKKMXYNIFVME-UHFFFAOYSA-N    		 Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc12)N1C
    CC(CC1)Cc1ccccc1; Clc1cnccc1NC(=O)Cn2ccc
    3C(=O)NC(=Nc23)N4CCC(CC4)Cc5ccccc5; c1cc
    c(cc1)CC2CCN(CC2)C3=Nc4c(ccn4CC(=O)Nc5cc
    ncc5Cl)C(=O)N3    		 2-[2-(4-benzylpiperidin-1-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-chloropyridin-4-yl)acetamide
    9558
    7RC
    CHEMBL47277
    ZINC000022033348    		 4 C8 H17 N2 O5 P InChI=1S/C8H17N2O5P/c11-8
    (12)7-6-10(4-2-9-7)3-1-5-
    16(13,14)15/h7,9H,1-6H2,(
    H,11,12)(H2,13,14,15)/t7-
    /m1/s1;
    CUVGUPIVTLGRGI-SSDOTTSWSA-N    		 C1CN(CC(N1)C(=O)O)CCCP(=O)(O)O; OC(=O)[C
    H]1CN(CCC[P](O)(O)=O)CCN1; OC(=O)[C@H]1C
    N(CCC[P](O)(O)=O)CCN1; C1CN(C[C@@H](N1)C
    (=O)O)CCCP(=O)(O)O    		 (2R)-4-(3-phosphonopropyl)piperazine-2-carboxylic acid
    9559
    7RD
    CHEMBL4556828
    ZINC000098208579    		 2 C14 H19 N3 O2 S InChI=1S/C14H19N3O2S/c1-4
    -10(2)9-14(3)12(18)11(13(
    19)20-14)7-5-6-8-16-17-15
    /h4,9,18H,1,5-8H2,2-3H3/b
    10-9+/t14-/m1/s1;
    YWCFDTCBMVZYIG-ATWMFIQVSA-N    		 CC(C=C)=C[C]1(C)SC(=O)C(=C1O)CCCCN=[N+]=
    [N-]; CC(=CC1(C(=C(C(=O)S1)CCCCN=[N+]=[N
    -])O)C)C=C; C/C(=C\[C@@]1(C(=C(C(=O)S1)C
    CCCN=[N+]=[N-])O)C)/C=C; C\C(C=C)=C/[C@@
    ]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]; O=C1S
    C(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C    		 (R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE
    9560
    7RE
    ZINC000072230759    		 2 C6 H7 N O InChI=1S/C6H7NO/c1-5-3-2-
    4-6(8)7-5/h2-3H,4H2,1H3;
    YQDSOMNGEOIBBG-UHFFFAOYSA-N    		 CC1=NC(=O)CC=C1 6-methyl-3H-pyridin-2-one;
    2(3H)-Pyridinone, 6-methyl-;
    6-Methylpyridin-2(3H)-one
    9561
    7RF
    CHEMBL273264
    DB12598
    ZINC000003874467    		 1 C19 H17 N5 O2 InChI=1S/C19H17N5O2/c20-1
    7(21)14-2-1-13-10-16(8-5-
    12(13)9-14)26-18(25)11-3-
    6-15(7-4-11)24-19(22)23/h
    1-10H,(H3,20,21)(H4,22,23
    ,24);
    MQQNFDZXWVTQEH-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)Oc2ccc3cc(ccc3c2)C(=N)N)NC
    (=N)N; [H]/N=C(\c1ccc2cc(ccc2c1)OC(=O)c3
    ccc(cc3)N/C(=N/[H])/N)/N; NC(=N)Nc1ccc(c
    c1)C(=O)Oc2ccc3cc(ccc3c2)C(N)=N    		 (6-carbamimidoylnaphthalen-2-yl) 4-carbamimidamidobenzoate
    9562
    7RG
    CHEMBL2179105
    DB11953
    ZINC000068199983    		 2 C20 H25 N7 O2 InChI=1S/C20H25N7O2/c1-13
    -10-26(12-17-21-5-2-6-22-
    17)11-16(13)18-24-19-15(2
    0(28)25-18)9-23-27(19)14-
    3-7-29-8-4-14/h2,5-6,9,13
    -14,16H,3-4,7-8,10-12H2,1
    H3,(H,24,25,28)/t13-,16-/
    m1/s1;
    IWXUVYOOUMLUTQ-CZUORRHYSA-N    		 C[C@@H]1CN(C[C@H]1C2=Nc3n(ncc3C(=O)N2)C4
    CCOCC4)Cc5ncccn5; C[CH]1CN(C[CH]1C2=Nc3n
    (ncc3C(=O)N2)C4CCOCC4)Cc5ncccn5; CC1CN(C
    C1C2=Nc3c(cnn3C4CCOCC4)C(=O)N2)Cc5ncccn5
    ; C[C@@H]1C[N@@](C[C@H]1C2=Nc3c(cnn3C4CC
    OCC4)C(=O)N2)Cc5ncccn5; O=C2NC(=Nc1n(ncc
    12)C3CCOCC3)C5C(C)CN(Cc4ncccn4)C5    		 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    9563
    7RH    		 1 C23 H19 Cl N8 O3 InChI=1S/C23H19ClN8O3/c1-
    30-11-15(9-28-30)3-2-8-31
    -14-27-22-21(23(31)35)16(
    4-5-19(25)33)12-32(22)13-
    20(34)29-18-6-7-26-10-17(
    18)24/h4-7,9-12,14H,8,13H
    2,1H3,(H2,25,33)(H,26,29,
    34)/b5-4+;
    FJJWRLBHADGFBZ-SNAWJCMRSA-N    		 Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccn
    cc4Cl)C=CC(=O)N)C2=O; Cn1cc(cn1)C#CCN2C=
    Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)/C=C/C(=O)N)
    C2=O; Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4cc
    ncc4Cl)cc(/C=C/C(N)=O)c3C2=O; Cn1cc(cn1)
    C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(C=CC(N
    )=O)c3C2=O; Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4
    ccncc4Cl)cc(/C=C/C(N)=O)c3C2=O)cn1    		 (E)-3-(7-(2-((3-chloropyridin-4-yl)amino)-2-oxoethyl)-3-(3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide
    9564
    7RI    		 3 C9 H8 Br N3 O InChI=1S/C9H8BrN3O/c1-11-
    9(14)8-6-4-5(10)2-3-7(6)1
    2-13-8/h2-4H,1H3,(H,11,14
    )(H,12,13);
    LZKFBFNVDKRHMH-UHFFFAOYSA-N    		 CNC(=O)c1c2cc(ccc2[nH]n1)Br; CNC(=O)c1n[
    nH]c2ccc(Br)cc12    		 5-bromanyl-N-methyl-1H-indazole-3-carboxamide;
    1H-Indazole-3-carboxamide, 5-bromo-N-methyl-
    9565
    7RL    		 1 C20 H16 Cl F N6 O2 InChI=1S/C20H16ClFN6O2/c2
    1-14-10-23-7-5-16(14)25-1
    7(29)11-28-8-6-13-18(28)2
    6-20(27-19(13)30)24-9-12-
    3-1-2-4-15(12)22/h1-8,10H
    ,9,11H2,(H,23,25,29)(H2,2
    4,26,27,30);
    HFBOQBMPCXGSLC-UHFFFAOYSA-N    		 Fc1ccccc1CNC2=Nc3n(CC(=O)Nc4ccncc4Cl)ccc
    3C(=O)N2; Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC
    (=Nc21)NCc1ccccc1F; c1ccc(c(c1)CNC2=Nc3c
    (ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2)F    		 N-(3-chloropyridin-4-yl)-2-(2-{[(2-fluorophenyl)methyl]amino}-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
    9566
    7RM
    CHEMBL1162049
    ZINC000028865840    		 6 C12 H16 N6 O7 S InChI=1S/C12H16N6O7S/c1-5
    (19)17-26(22,23)24-2-6-8(
    20)9(21)12(25-6)18-4-16-7
    -10(13)14-3-15-11(7)18/h3
    -4,6,8-9,12,20-21H,2H2,1H
    3,(H,17,19)(H2,13,14,15)/
    t6-,8-,9-,12-/m1/s1;
    SKYBLZMECJREBK-WOUKDFQISA-N    		 CC(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@
    @H](O1)n2cnc3c2ncnc3N)O)O; CC(=O)N[S](=O
    )(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c
    nc3c(N)ncnc23; CC(=O)N[S](=O)(=O)OC[CH]1
    O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CC
    (NS(=O)(=O)OCC3C(O)C(O)C(n2cnc1c2ncnc1N)
    O3)=O; CC(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)O    		 5'-O-(acetylsulfamoyl)adenosine
    9567
    7RN
    ZINC000032795409    		 2 C10 H11 N3 O S InChI=1S/C10H11N3OS/c1-6-
    3-4-9(15-6)7-5-8(13-12-7)
    10(14)11-2/h3-5H,1-2H3,(H
    ,11,14)(H,12,13);
    PCLFROQOOPDIII-UHFFFAOYSA-N    		 Cc1ccc(s1)c2cc(n[nH]2)C(=O)NC; CNC(=O)c1
    cc([nH]n1)c2sc(C)cc2    		 N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
    9568
    7RO
    CHEMBL3109933
    ZINC000095920984    		 3 C25 H27 Cl N6 O3 InChI=1S/C25H27ClN6O3/c1-
    25(2,3)35-24(34)32-20(17-
    13-28-31(6)14-17)10-16-12
    -27-22(11-21(16)32)29-19-
    8-7-15(9-18(19)26)23(33)3
    0(4)5/h7-14H,1-6H3,(H,27,
    29);
    KYBALIQJYSWGLI-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnn(c3)C)N
    c4ccc(cc4Cl)C(=O)N(C)C; O=C(N(C)C)c1ccc(
    c(Cl)c1)Nc4ncc3c(n(c(c2cn(nc2)C)c3)C(=O)
    OC(C)(C)C)c4; CN(C)C(=O)c1ccc(Nc2cc3n(C(
    =O)OC(C)(C)C)c(cc3cn2)c4cnn(C)c4)c(Cl)c1    		 tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
    9569
    7RP
    DB03200
    ZINC000012503220    		 1 C10 H13 N4 O7 P InChI=1S/C10H13N4O7P/c15-
    7-6(2-20-22(17,18)19)21-1
    0(8(7)16)14-4-13-9-5(14)1
    -11-3-12-9/h1,3-4,6-8,10,
    15-16H,2H2,(H2,17,18,19)/
    t6-,7-,8-,10+/m1/s1;
    NICKPTPNIMHUHB-DQUBFYRCSA-N    		 c1c2c(ncn1)ncn2C3C(C(C(O3)COP(=O)(O)O)O)
    O; O=P(O)(O)OCC3OC(n2cnc1ncncc12)C(O)C3O
    ; c1c2c(ncn1)ncn2[C@@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)O)O)O; O[C@H]1[C@@H](O)
    [C@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3ncncc2
    3; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )n2cnc3ncncc23    		 7-ALPHA-D-RIBOFURANOSYL-PURINE-5'-PHOSPHATE
    9570
    7RQ    		 1 C38 H39 N5 O7 InChI=1S/C38H39N5O7/c1-42
    (2)24-15-17-28-33(21-24)5
    0-34-22-29(25-10-5-6-11-2
    6(25)36(34)41-28)39-18-7-
    3-4-8-19-40-38(47)23-14-1
    6-27(30(20-23)43(48)49)37
    (46)35-31(44)12-9-13-32(3
    5)45/h5-6,10-11,14-17,20-
    22,39,41,44H,3-4,7-9,12-1
    3,18-19H2,1-2H3,(H,40,47);
    JKNRGQRJDMEUPO-UHFFFAOYSA-N    		 CN(C)c1ccc2c(c1)Oc3cc(c4ccccc4c3N2)NCCCC
    CCNC(=O)c5ccc(c(c5)[N+](=O)[O-])C(=O)C6=
    C(CCCC6=O)O; CN(C)c1ccc2Nc3c(Oc2c1)cc(NC
    CCCCCNC(=O)c4ccc(C(=O)C5=C(O)CCCC5=O)c(c
    4)[N+]([O-])=O)c6ccccc36    		 N-[6-[[9-(dimethylamino)-12H-benzo[a]phenoxazin-5-yl]amino]hexyl]-4-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[oxidanyl(oxidanylidene)-$l^4-azanyl]benzamide
    9571
    7RR
    CHEMBL5286165    		 1 C13 H11 Cl N6 O2 InChI=1S/C13H11ClN6O2/c14
    -8-5-16-3-1-9(8)17-10(21)
    6-20-4-2-7-11(20)18-13(15
    )19-12(7)22/h1-5H,6H2,(H,
    16,17,21)(H3,15,18,19,22);
    MOOOFDHGGWGWDP-UHFFFAOYSA-N    		 NC1=Nc2n(CC(=O)Nc3ccncc3Cl)ccc2C(=O)N1;
    Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(N)=Nc21;
    c1cncc(c1NC(=O)Cn2ccc3c2N=C(NC3=O)N)Cl    		 2-(2-amino-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-(3-chloropyridin-4-yl)acetamide
    9572
    7RS
    CHEMBL3186981
    ZINC000022454014    		 1 C20 H24 F2 N4 O InChI=1S/C20H24F2N4O/c1-1
    4-2-3-15(13-26-8-6-23-7-9
    -26)10-19(14)25-20(27)12-
    24-16-4-5-17(21)18(22)11-
    16/h2-5,10-11,23-24H,6-9,
    12-13H2,1H3,(H,25,27);
    GRUWKTIRBBPZSD-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)CNc2ccc(c(c2)F)F)CN3CCNC
    C3; Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc3ccc(F)
    c(F)c3; C3N(Cc1cc(c(C)cc1)NC(=O)CNc2ccc(
    c(c2)F)F)CCNC3    		 N~2~-(3,4-difluorophenyl)-N-{2-methyl-5-[(piperazin-1-yl)methyl]phenyl}glycinamide;
    antagonist GW791343
    9573
    7RT
    ZINC000036164893    		 2 C10 H10 N2 O InChI=1S/C10H10N2O/c1-11-
    10(13)8-3-2-4-9-7(8)5-6-1
    2-9/h2-6,12H,1H3,(H,11,13
    );
    SLFIWTNAKPDBJR-UHFFFAOYSA-N    		 CNC(=O)c1cccc2c1cc[nH]2; CNC(=O)c1cccc2[
    nH]ccc12    		 N-methyl-1H-indole-4-carboxamide
    9574
    7RU
    CHEMBL2028019
    DB06016
    ZINC000100907004    		 1 C21 H32 Cl2 N4 O InChI=1S/C21H32Cl2N4O/c1-
    25(2)21(28)24-17-8-6-16(7
    -9-17)10-11-26-12-14-27(1
    5-13-26)19-5-3-4-18(22)20
    (19)23/h3-5,16-17H,6-15H2
    ,1-2H3,(H,24,28)/t16-,17-;
    KPWSJANDNDDRMB-QAQDUYKDSA-N    		 CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cccc(
    c3Cl)Cl; CN(C)C(=O)N[C@H]1CC[C@@H](CC1)C
    CN2CCN(CC2)c3cccc(Cl)c3Cl; CN(C)C(=O)N[C
    H]1CC[CH](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl    		 3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea;
    Cariprazine
    9575
    7RV
    CHEMBL2338352
    ZINC000095590396    		 1 C28 H32 N4 O2 S InChI=1S/C28H32N4O2S/c33-
    26(25-12-7-15-29-27(25)35
    -24-10-5-2-6-11-24)30-22-
    28(13-20-34-21-14-28)32-1
    8-16-31(17-19-32)23-8-3-1
    -4-9-23/h1-12,15H,13-14,1
    6-22H2,(H,30,33);
    XREFXUCWSYMIOG-UHFFFAOYSA-N    		 c1ccc(cc1)N2CCN(CC2)C3(CCOCC3)CNC(=O)c4c
    ccnc4Sc5ccccc5; O=C(NCC1(CCOCC1)N2CCN(CC
    2)c3ccccc3)c4cccnc4Sc5ccccc5; C1COCCC1(C
    NC(=O)c2cccnc2Sc3ccccc3)N4CCN(CC4)c5cccc
    c5    		 N-{[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl}-2-(phenylsulfanyl)pyridine-3-carboxamide;
    antagonist JNJ47965567
    9576
    7RW    		 1 C17 H17 Cl N6 O2 InChI=1S/C17H17ClN6O2/c18
    -12-8-19-5-3-13(12)21-14(
    25)9-24-6-4-11-15(24)22-1
    7(23-16(11)26)20-7-10-1-2
    -10/h3-6,8,10H,1-2,7,9H2,
    (H,19,21,25)(H2,20,22,23,
    26);
    ATVZAOZFDGEXSJ-UHFFFAOYSA-N    		 Clc1cnccc1NC(=O)Cn1ccc2c1nc(nc2O)NCC1CC1
    ; c1cncc(c1NC(=O)Cn2ccc3c2nc(nc3O)NCC4CC
    4)Cl; Oc1nc(NCC2CC2)nc3n(CC(=O)Nc4ccncc4
    Cl)ccc13    		 N-(3-chloropyridin-4-yl)-2-(3-(cyclopropylmethyl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
    9577
    7RX
    CHEMBL1163348
    ZINC000002387350    		 2 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6(9)
    4-5-2-1-3-7-5/h5,7H,1-4H2
    ,(H,8,9)/t5-/m1/s1;
    ADSALMJPJUKESW-RXMQYKEDSA-N    		 OC(=O)C[CH]1CCCN1; C1CC(NC1)CC(=O)O; C1C
    [C@@H](NC1)CC(=O)O; OC(=O)C[C@H]1CCCN1    		 (R)-homoproline;
    2-[(2R)-pyrrolidin-2-yl]ethanoic acid
    9578
    7RY    		 0 C25 H34 N4 O2 InChI=1S/C25H34N4O2/c30-9
    -8-26-6-7-27-23-5-4-20-21
    (28-23)2-1-3-22(20)29-24(
    31)16-25-13-17-10-18(14-2
    5)12-19(11-17)15-25/h1-5,
    17-19,26,30H,6-16H2,(H,27
    ,28)(H,29,31)/t17-,18+,19
    -,25-;
    FQMZXMVHHKXGTM-DXSJEHQWSA-N    		 OCCNCCNc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)
    C4)cccc2n1; c1cc2c(ccc(n2)NCCNCCO)c(c1)N
    C(=O)CC34CC5CC(C3)CC(C5)C4; C(Nc5ccc1c(c
    ccc1NC(CC43CC2CC(CC(C2)C3)C4)=O)n5)CNCCO    		 N-[2-({2-[(2-hydroxyethyl)amino]ethyl}amino)quinolin-5-yl]-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetamide;
    antagonist AZ10606120
    9579
    7RZ    		 3 C29 H35 B Br N7 O9 P InChI=1S/C29H35BBrN7O9P/c
    1-37(13-17-6-3-2-4-7-17)1
    0-5-11-42-19-9-8-18(31)22
    -20(12-32)45-30(23(19)22)
    46-25-21(14-43-48(39,40)4
    1)44-29(26(25)47-30)38-16
    -36-24-27(33)34-15-35-28(
    24)38/h2-4,6-9,15-16,20-2
    1,25-26,29H,5,10-14,32H2,
    1H3,(H2,33,34,35)(H2,39,4
    0,41)/t20-,21-,25-,26-,29
    -/m1/s1;
    OOVYGSSPEYCEFD-LIBJEQSZSA-N    		 CN(CCCOc1ccc(Br)c2[CH](CN)O[B]3(O[CH]4[C
    H](CO[P](O)(O)=O)O[CH]([CH]4O3)n5cnc6c(N
    )ncnc56)c12)Cc7ccccc7; B12(c3c(ccc(c3[C@
    H](O1)CN)Br)OCCCN(C)Cc4ccccc4)O[C@@H]5[C
    @H](O[C@H]([C@@H]5O2)n6cnc7c6ncnc7N)COP(
    =O)(O)O; B12(c3c(ccc(c3C(O1)CN)Br)OCCCN(
    C)Cc4ccccc4)OC5C(OC(C5O2)n6cnc7c6ncnc7N)
    COP(=O)(O)O; CN(CCCOc1ccc(Br)c2[C@@H](CN
    )O[B]3(O[C@@H]4[C@@H](CO[P](O)(O)=O)O[C@
    H]([C@@H]4O3)n5cnc6c(N)ncnc56)c12)Cc7ccc
    cc7    		 [(1R,3'S,5S,6R,8R)-3'-(aminomethyl)-8-(6-aminopurin-9-yl)-4'-bromanyl-7'-[3-[methyl-(phenylmethyl)amino]propoxy]spiro[2,4,7-trioxa-3$l^{4}-borabicyclo[3.3.0]octane-3,1'-3H-2,1$l^{4}-benzoxaborole]-6-yl]methyl dihydrogen phosphate;
    AMP adduct with 3-[[(3S)-3-(aminomethyl)-4-bromanyl-1,3-dihydro-2,1-benzoxaborol-7-yl]oxy]-N-methyl-N-(phenylmethyl)propan-1-amine
    9580
    7S0    		 1 C22 H21 Cl N6 O4 InChI=1S/C22H21ClN6O4/c1-
    32-14-4-3-13(18(9-14)33-2
    )10-25-22-27-20-15(21(31)
    28-22)6-8-29(20)12-19(30)
    26-17-5-7-24-11-16(17)23/
    h3-9,11H,10,12H2,1-2H3,(H
    ,24,26,30)(H2,25,27,28,31
    );
    LUPFWGVKDJIOOS-UHFFFAOYSA-N    		 Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCc
    1ccc(OC)cc1OC; COc1ccc(c(c1)OC)CNC2=Nc3c
    (ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2; COc1ccc(
    CNC2=Nc3n(CC(=O)Nc4ccncc4Cl)ccc3C(=O)N2)
    c(OC)c1    		 N-(3-chloropyridin-4-yl)-2-(2-{[(2,4-dimethoxyphenyl)methyl]amino}-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
    9581
    7S1    		 0 C19 H17 N5 InChI=1S/C19H17N5/c1-14(1
    5-7-3-2-4-8-15)23-19(22-1
    3-20)24-18-11-5-10-17-16(
    18)9-6-12-21-17/h2-12,14H
    ,1H3,(H2,22,23,24)/t14-/m
    1/s1;
    PQYCRDPLPKGSME-CQSZACIVSA-N    		 CC(c1ccccc1)NC(=Nc2cccc3c2cccn3)NC#N; C[
    CH](NC(NC#N)=Nc1cccc2ncccc12)c3ccccc3; C
    (\NC#N)(NC(C)c1ccccc1)=N\c3c2cccnc2ccc3;
    C[C@H](c1ccccc1)N/C(=N/c2cccc3c2cccn3)/
    NC#N; C[C@@H](NC(NC#N)=Nc1cccc2ncccc12)c
    3ccccc3    		 N-cyano-N'-[(1R)-1-phenylethyl]-N''-quinolin-5-ylguanidine;
    antagonist A804598
    9582
    7S2    		 1 C28 H34 N4 O4 InChI=1S/C28H34N4O4/c1-18
    (2)28(36)32-17-22(31-26(3
    4)24-14-23(33)16-29-24)13
    -25(32)27(35)30-15-21-11-
    9-20(10-12-21)6-4-3-5-19-
    7-8-19/h9-12,18-19,22-25,
    29,33H,7-8,13-17H2,1-2H3,
    (H,30,35)(H,31,34)/t22-,2
    3-,24+,25-/m1/s1;
    YZLBDXYDHITEKM-ZKGSSEMHSA-N    		 CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc
    (cc2)C#CC#CC3CC3)NC(=O)[C@@H]4C[C@@H](O)
    CN4; CC(C)C(=O)N1CC(CC1C(=O)NCc2ccc(cc2)
    C#CC#CC3CC3)NC(=O)C4CC(CN4)O; CC(C)C(=O)
    N1C[CH](C[CH]1C(=O)NCc2ccc(cc2)C#CC#CC3C
    C3)NC(=O)[CH]4C[CH](O)CN4; CC(C)C(=O)N1C
    [C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#CC#CC3
    CC3)NC(=O)[C@@H]4C[C@H](CN4)O    		 (2R,4R)-N-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methyl]-1-(2-methylpropanoyl)-4-[[(2S,4R)-4-oxidanylpyrrolidin-2-yl]carbonylamino]pyrrolidine-2-carboxamide
    9583
    7S3    		 0 C11 H15 N4 O8 P InChI=1S/C11H15N4O8P/c1-1
    4-3-13-9-6(10(14)18)12-4-
    15(9)11-8(17)7(16)5(23-11
    )2-22-24(19,20)21/h3-5,7-
    8,11,16-17H,2H2,1H3,(H2,1
    9,20,21)/t5-,7-,8-,11-/m1
    /s1;
    CPKNFRPSNBOHIM-IOSLPCCCSA-N    		 CN1C=Nc2n(cnc2C1=O)[CH]3O[CH](CO[P](O)(O
    )=O)[CH](O)[CH]3O; CN1C=Nc2n(cnc2C1=O)[C
    @@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]
    3O; CN1C=Nc2c(ncn2[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)O)O)O)C1=O; CN1C=Nc2c(n
    cn2C3C(C(C(O3)COP(=O)(O)O)O)O)C1=O    		 [(2R,3S,4R,5R)-5-(1-methyl-6-oxidanylidene-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
    1-methyl inosinic acid
    9584
    7S4
    ZINC000100060637    		 1 C26 H30 N6 O3 InChI=1S/C26H30N6O3/c1-26
    (2,3)24(31-23(33)15-17-11
    -12-21(34-4)22(14-17)35-5
    )32-25(29-16-27)30-20-10-
    6-9-19-18(20)8-7-13-28-19
    /h6-14,24H,15H2,1-5H3,(H,
    31,33)(H2,29,30,32)/t24-/
    m0/s1;
    PUHSRMSFDASMAE-DEOSSOPVSA-N    		 CC(C)(C)[C@@H](NC(=O)Cc1ccc(c(c1)OC)OC)N
    /C(=N\C#N)/Nc2cccc3c2cccn3; COc1ccc(CC(=
    O)N[CH](NC(Nc2cccc3ncccc23)=NC#N)C(C)(C)
    C)cc1OC; COc1ccc(CC(=O)N[C@@H](NC(Nc2ccc
    c3ncccc23)=NC#N)C(C)(C)C)cc1OC; c1(cc(c(
    OC)cc1)OC)CC(NC(C(C)(C)C)N\C(=N/C#N)Nc2c
    ccc3c2cccn3)=O; CC(C)(C)C(NC(=O)Cc1ccc(c
    (c1)OC)OC)NC(=NC#N)Nc2cccc3c2cccn3    		 N-{(1R)-1-[N''-cyano-N'-(quinolin-5-yl)carbamimidamido]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide;
    antagonist A740003
    9585
    7S5    		 1 C20 H17 Cl N6 O2 InChI=1S/C20H17ClN6O2/c21
    -15-11-22-8-6-16(15)24-17
    (28)12-27-9-7-14-18(27)25
    -20(26-19(14)29)23-10-13-
    4-2-1-3-5-13/h1-9,11H,10,
    12H2,(H,22,24,28)(H2,23,2
    5,26,29);
    MXZBBTDICSGIKS-UHFFFAOYSA-N    		 Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCc
    4ccccc4; c1ccc(cc1)CNC2=Nc3c(ccn3CC(=O)N
    c4ccncc4Cl)C(=O)N2; Clc1cnccc1NC(=O)Cn1c
    cc2C(=O)NC(=Nc21)NCc1ccccc1    		 2-[2-(benzylamino)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-chloropyridin-4-yl)acetamide
    9586
    7S6    		 1 C34 H42 F N5 O4 InChI=1S/C34H42FN5O4/c1-2
    3(2)34(43)40-22-29(38-32(
    41)30-17-28(35)20-36-30)1
    8-31(40)33(42)37-19-26-9-
    5-24(6-10-26)3-4-25-7-11-
    27(12-8-25)21-39-13-15-44
    -16-14-39/h5-12,23,28-31,
    36H,13-22H2,1-2H3,(H,37,4
    2)(H,38,41)/t28-,29+,30-,
    31+/m0/s1;
    HYTBTNOBIMGVDD-XFBWMNOSSA-N    		 CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc
    (cc2)C#Cc3ccc(cc3)CN4CCOCC4)NC(=O)[C@@H]
    5C[C@@H](CN5)F; CC(C)C(=O)N1C[CH](C[CH]1
    C(=O)NCc2ccc(cc2)C#Cc3ccc(CN4CCOCC4)cc3)
    NC(=O)[CH]5C[CH](F)CN5; CC(C)C(=O)N1C[C@
    @H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccc(CN
    4CCOCC4)cc3)NC(=O)[C@@H]5C[C@H](F)CN5; C
    C(C)C(=O)N1CC(CC1C(=O)NCc2ccc(cc2)C#Cc3c
    cc(cc3)CN4CCOCC4)NC(=O)C5CC(CN5)F    		 (2R,4R)-4-[[(2S,4S)-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-N-[[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]methyl]pyrrolidine-2-carboxamide
    9587
    7S7
    ZINC000098208580    		 2 C22 H28 N6 InChI=1S/C22H28N6/c1-14-8
    -18(27-21(24)10-14)7-6-17
    -4-3-5-20(26-17)16(13-23)
    12-19-9-15(2)11-22(25)28-
    19/h3-5,8-11,16H,6-7,12-1
    3,23H2,1-2H3,(H2,24,27)(H
    2,25,28)/t16-/m1/s1;
    HDTLSUGSWFASAI-MRXNPFEDSA-N    		 Cc1cc(nc(c1)N)CCc2cccc(n2)C(Cc3cc(cc(n3)
    N)C)CN; Cc1cc(nc(c1)N)CCc2cccc(n2)[C@H](
    Cc3cc(cc(n3)N)C)CN; n1c(N)cc(cc1CCc2nc(c
    cc2)C(Cc3nc(N)cc(c3)C)CN)C; Cc1cc(N)nc(C
    Cc2cccc(n2)[CH](CN)Cc3cc(C)cc(N)n3)c1; C
    c1cc(N)nc(CCc2cccc(n2)[C@@H](CN)Cc3cc(C)
    cc(N)n3)c1    		 6-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)propyl)-4-methylpyridin-2-amine
    9588
    7S8    		 0 C10 H14 N5 O5 P Se InChI=1S/C10H14N5O5PSe/c1
    1-10-13-8-7(9(17)14-10)12
    -3-15(8)6-1-4(16)5(20-6)2
    -19-21(18)22/h3-6,16,18,2
    2H,1-2H2,(H3,11,13,14,17)
    /t4-,5+,6+,21+/m0/s1;
    VRWXFLMARXKZIY-HIJHWTOVSA-N    		 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](
    O)[SeH])O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O
    )N1)[CH]3C[CH](O)[CH](CO[P](O)[SeH])O3;
    c1nc2c(n1C3CC(C(O3)COP(O)[SeH])O)N=C(NC2
    =O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](
    O)[C@@H](CO[P@@](O)[SeH])O3    		 [(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphinous acid
    9589
    7S9
    ZINC000261090484    		 1 C17 H24 N4 InChI=1S/C17H24N4/c1-13-8
    -16(20-17(18)9-13)5-4-14-
    10-15(12-19-11-14)6-7-21(
    2)3/h8-12H,4-7H2,1-3H3,(H
    2,18,20);
    DKMOHXHCZRXLEY-UHFFFAOYSA-N    		 CN(C)CCc1cncc(CCc2cc(C)cc(N)n2)c1; Cc1cc
    (nc(c1)N)CCc2cc(cnc2)CCN(C)C    		 6-[2-[5-[2-(dimethylamino)ethyl]pyridin-3-yl]ethyl]-4-methyl-pyridin-2-amine
    9590
    7SA    		 2 C44 H74 N2 O30 InChI=1S/C44H74N2O30/c1-1
    0-19(45-14-3-12(5-47)21(5
    2)26(57)22(14)53)24(55)32
    (63)41(68-10)74-38-17(8-5
    0)71-43(34(65)29(38)60)73
    -36-13(6-48)4-15(23(54)27
    (36)58)46-20-11(2)69-42(3
    3(64)25(20)56)75-39-18(9-
    51)72-44(35(66)30(39)61)7
    6-37-16(7-49)70-40(67)31(
    62)28(37)59/h3-4,10-11,14
    -67H,5-9H2,1-2H3/t10-,11-
    ,14+,15+,16-,17-,18-,19-,
    20-,21-,22+,23+,24+,25+,2
    6+,27-,28-,29-,30-,31-,32
    -,33-,34-,35-,36-,37-,38-
    ,39-,40-,41-,42-,43-,44-/
    m1/s1;
    DPMZCIRBUMLZIZ-BKAOIQCJSA-N    		 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(C(C
    =C3CO)NC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC
    6C(OC(C(C6O)O)O)CO)CO)C)O)O)CO)O)O)NC7C=
    C(C(C(C7O)O)O)CO; C[CH]1O[CH](O[CH]2[CH]
    (O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH
    ](O)[CH](N[CH]4[CH](C)O[CH](O[CH]5[CH](O
    )[CH](O)[CH](O[CH]5CO)O[CH]6[CH](O)[CH](
    O)[CH](O)O[CH]6CO)[CH](O)[CH]4O)C=C3CO)[
    CH](O)[CH](O)[CH]1N[CH]7C=C(CO)[CH](O)[C
    H](O)[CH]7O; 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[C@H]3[C@@H]([C@H]([C@H](C=C3CO
    )N[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)
    O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O
    [C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)C
    O)CO)C)O)O)CO)O)O)N[C@H]7C=C([C@H]([C@@H
    ]([C@H]7O)O)O)CO; C[C@H]1O[C@H](O[C@H]2[
    C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3
    [C@H](O)[C@@H](O)[C@@H](N[C@@H]4[C@@H](C
    )O[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[
    C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O
    )O[C@@H]6CO)[C@H](O)[C@H]4O)C=C3CO)[C@H]
    (O)[C@@H](O)[C@@H]1N[C@H]7C=C(CO)[C@@H](
    O)[C@H](O)[C@H]7O    		 ACARBOSE DERIVED HEPTASACCHARIDE;
    (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-3-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5S,6S)-3-(hydroxymethyl)-4,5,6-tris(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-5,6-bis(oxidanyl)cyclohex-2-en-1-yl]amino]-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-oxane-2,3,4-triol
    9591
    7SB
    ZINC000013844096    		 9 C13 H11 Cl N4 O InChI=1S/C13H11ClN4O/c14-
    10-5-3-9(4-6-10)8-15-13-1
    6-12(17-18-13)11-2-1-7-19
    -11/h1-7H,8H2,(H2,15,16,1
    7,18);
    IRHUOSKJHRHZKH-UHFFFAOYSA-N    		 Clc1ccc(cc1)CNc2nnc(n2)c3occc3; Clc1ccc(
    CNc2n[nH]c(n2)c3occc3)cc1; c1cc(oc1)c2[n
    H]nc(n2)NCc3ccc(cc3)Cl    		 N-(4-chlorobenzyl)-5-(furan-2-yl)-1H-1,2,4-triazol-3-amine
    9592
    7SC    		 1 C21 H19 Cl N6 O2 InChI=1S/C21H19ClN6O2/c22
    -16-12-23-9-7-17(16)25-18
    (29)13-28-11-8-15-19(28)2
    6-21(27-20(15)30)24-10-6-
    14-4-2-1-3-5-14/h1-5,7-9,
    11-12H,6,10,13H2,(H,23,25
    ,29)(H2,24,26,27,30);
    PYOLWRAPHCCKEJ-UHFFFAOYSA-N    		 c1ccc(cc1)CCNC2=Nc3c(ccn3CC(=O)Nc4ccncc4
    Cl)C(=O)N2; Clc1cnccc1NC(=O)Cn1ccc2C(=O)
    NC(=Nc21)NCCc1ccccc1; Clc1cnccc1NC(=O)Cn
    2ccc3C(=O)NC(=Nc23)NCCc4ccccc4    		 N-(3-chloropyridin-4-yl)-2-{4-oxo-2-[(2-phenylethyl)amino]-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
    9593
    7SD
    CHEMBL3907471    		 2 C23 H25 N7 O InChI=1S/C23H25N7O/c1-16-
    10-22(24)28-17(2)21(16)12
    -25-23(31)20-11-27-30(15-
    20)14-19-6-4-18(5-7-19)13
    -29-9-3-8-26-29/h3-11,15H
    ,12-14H2,1-2H3,(H2,24,28)
    (H,25,31);
    OINOKQVNBGAIMA-UHFFFAOYSA-N    		 Cc1cc(N)nc(C)c1CNC(=O)c2cnn(Cc3ccc(Cn4cc
    cn4)cc3)c2; Cc1c(c(C)nc(c1)N)CNC(c4cnn(C
    c3ccc(Cn2nccc2)cc3)c4)=O; Cc1cc(nc(c1CNC
    (=O)c2cnn(c2)Cc3ccc(cc3)Cn4cccn4)C)N    		 N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-({4-[(1H-pyrazol-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide
    9594
    7SE    		 2 C11 H10 N4 O2 InChI=1S/C11H10N4O2/c16-1
    0-6-5-9(11(17)12-10)15-13
    -7-3-1-2-4-8(7)14-15/h1-4
    ,9H,5-6H2,(H,12,16,17)/t9
    -/m0/s1;
    QFGWCBAWFMYBCK-VIFPVBQESA-N    		 O=C1CC[CH](n2nc3ccccc3n2)C(=O)N1; c1ccc2
    c(c1)nn(n2)[C@H]3CCC(=O)NC3=O; c1ccc2c(c
    1)nn(n2)C3CCC(=O)NC3=O; O=C1CC[C@H](n2nc
    3ccccc3n2)C(=O)N1    		 (3S)-3-(benzotriazol-2-yl)piperidine-2,6-dione
    9595
    7SF    		 0 C7 H4 Cl F3 O3 S InChI=1S/C7H4ClF3O3S/c8-6
    -2-1-4(15(12,13)14)3-5(6)
    7(9,10)11/h1-3H,(H,12,13,
    14);
    SUQWINLDJOTVAP-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)O)C(F)(F)F)Cl; O[S](=
    O)(=O)c1ccc(Cl)c(c1)C(F)(F)F    		 4-chloranyl-3-(trifluoromethyl)benzenesulfonic acid
    9596
    7SG
    ZINC000584905450    		 8 C24 H35 N4 O19 P3 InChI=1S/C24H35N4O19P3/c1
    -10-7-28(24(34)27-22(10)3
    3)17-4-15(29)16(45-17)9-4
    3-49(38,39)47-50(40,41)46
    -23-21(32)18(20(31)12(3)4
    4-23)26-6-14-13(8-42-48(3
    5,36)37)5-25-11(2)19(14)3
    0/h5-7,12,15-18,20-21,23,
    29-32H,4,8-9H2,1-3H3,(H,3
    8,39)(H,40,41)(H,27,33,34
    )(H2,35,36,37)/b26-6+/t12
    -,15+,16-,17-,18+,20+,21-
    ,23-/m1/s1;
    UJDWKFAFGYHSFM-QBLVGKJYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O
    )OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=
    O)NC4=O)C)O)C)O)O; C[CH]1O[CH](O[P](O)(=
    O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(
    C)C(=O)NC3=O)[CH](O)[CH](N=Cc4c(O)c(C)nc
    c4CO[P](O)(O)=O)[CH]1O; O=P(O)(OCc1c(c(O
    )c(C)nc1)\C=N\C4C(O)C(OC(OP(OP(OCC3OC(N2
    C(NC(=O)C(=C2)C)=O)CC3O)(O)=O)(O)=O)C4O)
    C)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]
    2[C@H]([C@H](O[C@@H]([C@@H]2O)OP(=O)(O)O
    P(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(
    C(=O)NC4=O)C)O)C)O)O; C[C@H]1O[C@H](O[P]
    (O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]
    2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](N=C
    c4c(O)c(C)ncc4CO[P](O)(O)=O)[C@H]1O    		 (2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
    9597
    7SH    		 1 C27 H19 Cl N8 O3 InChI=1S/C27H19ClN8O3/c1-
    34-13-17(11-32-34)3-2-8-3
    5-16-31-26-25(27(35)39)20
    (18-4-5-23(37)19(9-18)10-
    29)14-36(26)15-24(38)33-2
    2-6-7-30-12-21(22)28/h4-7
    ,9,11-14,16,37H,8,15H2,1H
    3,(H,30,33,38);
    BLTGTNLANXRGML-UHFFFAOYSA-N    		 Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl
    )cc(c5ccc(O)c(c5)C#N)c3C2=O; Cn1cc(cn1)C
    #CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)c5ccc
    (c(c5)C#N)O)C2=O; Cn1cc(C#CCN2C=Nc3n(CC(
    =O)Nc4ccncc4Cl)cc(c4ccc(O)c(C#N)c4)c3C2=
    O)cn1    		 N-(3-chloropyridin-4-yl)-2-{5-(3-cyano-4-hydroxyphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
    9598
    7SI
    ZINC000012405214    		 1 C11 H12 O2 InChI=1S/C11H12O2/c12-8-3
    -4-9(13)11-7-2-1-6(5-7)10
    (8)11/h3-4,6-7,12-13H,1-2
    ,5H2/t6-,7+;
    JYHNNCBQCSLFQM-KNVOCYPGSA-N    		 c1cc(c2c(c1O)[C@@H]3CC[C@H]2C3)O; c1cc(c
    2c(c1O)C3CCC2C3)O; Oc1ccc(O)c2[C@H]3CC[C
    @H](C3)c12; C1CC2CC1c3c(O)ccc(O)c23; Oc1
    ccc(O)c2[CH]3CC[CH](C3)c12    		 (1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalene-5,8-diol
    9599
    7SJ
    CHEMBL4059825
    ZINC000146089536    		 2 C19 H20 N4 O3 InChI=1S/C19H20N4O3/c1-13
    (2)23-16(6-8-22-23)19-14(
    5-4-7-20-19)12-26-17-10-2
    1-18(25-3)9-15(17)11-24/h
    4-11,13H,12H2,1-3H3;
    GAEJJNBICDATLS-UHFFFAOYSA-N    		 CC(C)n1c(ccn1)c2c(cccn2)COc3cnc(cc3C=O)O
    C; COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)c
    n1; COc3cc(C=O)c(OCc1cccnc1c2ccnn2C(C)C)
    cn3    		 2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde
    9600
    7SK
    ZINC000584905394    		 2 C24 H27 N O4 InChI=1S/C24H27NO4/c1-24(
    2,3)29-22(23(26)27)21-20(
    17-9-5-6-10-18(17)25(21)4
    )16-11-12-19-15(14-16)8-7
    -13-28-19/h5-6,9-12,14,22
    H,7-8,13H2,1-4H3,(H,26,27
    )/t22-/m0/s1;
    JEETZBQOULTRJG-QFIPXVFZSA-N    		 CC(C)(C)O[C@@H](c1c(c2ccccc2n1C)c3ccc4c(
    c3)CCCO4)C(=O)O; CC(C)(C)OC(c1c(c2ccccc2
    n1C)c3ccc4c(c3)CCCO4)C(=O)O; Cn1c2ccccc2
    c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
    ; Cn1c2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC
    (C)(C)C)C(O)=O; C(=O)(O)C(c4c(c2ccc1OCCC
    c1c2)c3ccccc3n4C)OC(C)(C)C    		 (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid
    Reference:
    • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
    • 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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