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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
    22401
    HH6
    CHEMBL2042885
    ZINC000084722807    		 1 C13 H10 N2 O2 InChI=1S/C13H10N2O2/c16-9
    -3-1-8(2-4-9)13-11-6-5-10
    (17)7-12(11)14-15-13/h1-7
    ,16-17H,(H,14,15);
    MUAYFXCYAHFDBS-UHFFFAOYSA-N    		 c1cc(ccc1c2c3ccc(cc3[nH]n2)O)O; Oc1ccc(c
    c1)c2n[nH]c3cc(O)ccc23; n2c(c1ccc(O)cc1n
    2)c3ccc(O)cc3    		 3-(4-hydroxyphenyl)-1H-indazol-6-ol
    22402
    HH7    		 1 C12 H13 Cl2 N3 O InChI=1S/C12H13Cl2N3O/c13
    -9-2-3-11(10(14)8-9)18-7-
    1-4-15-12-16-5-6-17-12/h2
    -3,5-6,8H,1,4,7H2,(H2,15,
    16,17);
    UQDWUIGCVIDYPD-UHFFFAOYSA-N    		 N(CCCOc1c(cc(Cl)cc1)Cl)c2nccn2; c1cc(c(c
    c1Cl)Cl)OCCCNc2[nH]ccn2; Clc1ccc(OCCCNc2
    [nH]ccn2)c(Cl)c1    		 N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine
    22403
    HH8
    ZINC000036533204    		 7 C8 H5 Br N2 InChI=1S/C8H5BrN2/c9-7-3-
    5-11-8-6(7)2-1-4-10-8/h1-
    5H;
    QYXNSNJTMIEAPG-UHFFFAOYSA-N    		 Brc1ccnc2ncccc12; c1cc2c(ccnc2nc1)Br 4-bromanyl-1,8-naphthyridine
    22404
    HH9
    CHEMBL4851268    		 4 C14 H7 Cl O4 InChI=1S/C14H7ClO4/c15-10
    -6-7(14(17)18)5-9-12(16)8
    -3-1-2-4-11(8)19-13(9)10/
    h1-6H,(H,17,18);
    XMSOQTUJOFAGGK-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3cc(cc(c3O2)Cl)C(=O)O;
    OC(=O)c1cc(Cl)c2Oc3ccccc3C(=O)c2c1    		 4-chloranyl-9-oxidanylidene-xanthene-2-carboxylic acid
    22405
    HHA
    CHEMBL1233316
    DB02124
    ZINC000005835424    		 6 C7 H9 N O3 InChI=1S/C7H9NO3/c8-6-4(7
    (10)11)2-1-3-5(6)9/h1-3,5
    -6,9H,8H2,(H,10,11)/t5-,6
    -/m0/s1;
    XBTXTLKLSHACSS-WDSKDSINSA-N    		 N[CH]1[CH](O)C=CC=C1C(O)=O; C1=C[C@@H]([
    C@H](C(=C1)C(=O)O)N)O; N[C@@H]1[C@@H](O)
    C=CC=C1C(O)=O; O=C(O)C1=CC=CC(O)C1N; C1=
    CC(C(C(=C1)C(=O)O)N)O    		 (2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID
    22406
    HHB    		 1 C12 H11 N3 O2 InChI=1S/C12H11N3O2/c16-1
    2(17)7-9-2-1-3-10(6-9)15-
    11-4-5-13-8-14-11/h1-6,8H
    ,7H2,(H,16,17)(H,13,14,15
    );
    BMWRKSIJFRXVQQ-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2ccncn2)CC(=O)O; OC(=O)Cc1c
    ccc(Nc2ccncn2)c1    		 2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid
    22407
    HHC    		 0 C13 H15 N5 O4 S InChI=1S/C13H15N5O4S/c14-
    7(10(15)19)4-17-11(20)6-1
    -2-16-8(3-6)12-18-9(5-23-
    12)13(21)22/h1-3,7,9H,4-5
    ,14H2,(H2,15,19)(H,17,20)
    (H,21,22)/t7-,9+/m1/s1;
    OCKXDMGUYKOZJM-APPZFPTMSA-N    		 c1cnc(cc1C(=O)NCC(C(=O)N)N)C2=NC(CS2)C(=
    O)O; c1cnc(cc1C(=O)NC[C@H](C(=O)N)N)C2=N
    [C@@H](CS2)C(=O)O; N[C@H](CNC(=O)c1ccnc(
    c1)C2=N[C@@H](CS2)C(O)=O)C(N)=O; N[CH](C
    NC(=O)c1ccnc(c1)C2=N[CH](CS2)C(O)=O)C(N)
    =O    		 ~{N}-[(2~{R})-2,3-bis(azanyl)-3-oxidanylidene-propyl]-2-[(4~{R})-4-methanoyl-4,5-dihydro-1,3-thiazol-2-yl]pyridine-4-carboxamide
    22408
    HHD
    ZINC000114505057    		 0 C7 H12 O5 InChI=1S/C7H12O5/c8-5(4-7
    (11)12)2-1-3-6(9)10/h5,8H
    ,1-4H2,(H,9,10)(H,11,12)/
    t5-/m0/s1;
    LUQDBMUJZYJYMT-YFKPBYRVSA-N    		 O[CH](CCCC(O)=O)CC(O)=O; C(CC(CC(=O)O)O)
    CC(=O)O; O=C(O)CC(O)CCCC(=O)O; C(C[C@@H]
    (CC(=O)O)O)CC(=O)O; O[C@@H](CCCC(O)=O)CC
    (O)=O    		 (3S)-3-HYDROXYHEPTANEDIOIC ACID
    22409
    HHE    		 2 C30 H45 Cl N4 O4 InChI=1S/C30H45ClN4O4/c1-
    4-19(28(38)33-27-20-9-18-
    10-21(27)14-30(39,12-18)1
    3-20)11-25(36)23(32)15-34
    -16-26(37)35(17-29(34,2)3
    )24-8-6-5-7-22(24)31/h5-8
    ,18-21,23,25,27,36,39H,4,
    9-17,32H2,1-3H3,(H,33,38)
    /t18-,19-,20-,21+,23+,25+
    ,27-,30-/m1/s1;
    MGQQKSSUXHKDSK-PTMRNKDMSA-N    		 CC[C@H](C[C@@H]([C@H](CN1CC(=O)N(CC1(C)C
    )c2ccccc2Cl)N)O)C(=O)NC3[C@@H]4CC5C[C@H]
    3CC(C4)(C5)O; CCC(CC(C(CN1CC(=O)N(CC1(C)
    C)c2ccccc2Cl)N)O)C(=O)NC3C4CC5CC3CC(C5)(
    C4)O; CC[CH](C[CH](O)[CH](N)CN1CC(=O)N(C
    C1(C)C)c2ccccc2Cl)C(=O)NC3[CH]4CC5C[CH]3
    CC(O)(C5)C4; O=C(NC3C2CC1CC3CC(O)(C1)C2)
    C(CC)CC(O)C(N)CN4C(CN(C(=O)C4)c5ccccc5Cl
    )(C)C; CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=
    O)N(CC1(C)C)c2ccccc2Cl)C(=O)NC3[C@@H]4CC
    5C[C@H]3CC(O)(C5)C4    		 (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide
    22410
    HHF
    CHEMBL210276
    ZINC000006116596    		 2 C15 H10 O4 InChI=1S/C15H10O4/c16-10-
    6-7-11-12(8-10)19-15(14(1
    8)13(11)17)9-4-2-1-3-5-9/
    h1-8,16,18H;
    UWQJWDYDYIJWKY-UHFFFAOYSA-N    		 O=C1c3c(OC(=C1O)c2ccccc2)cc(O)cc3; c1ccc
    (cc1)C2=C(C(=O)c3ccc(cc3O2)O)O; Oc1ccc2C
    (=O)C(=C(Oc2c1)c3ccccc3)O    		 3,7-dihydroxy-2-phenyl-4H-chromen-4-one
    22411
    HHG
    DB04199
    ZINC000002392216    		 3 C9 H19 O7 P InChI=1S/C9H19O7P/c1-2-3-
    4-5-9(11)15-6-8(10)7-16-1
    7(12,13)14/h8,10H,2-7H2,1
    H3,(H2,12,13,14)/t8-/m0/s
    1;
    FIMVTNBZKNVWDN-QMMMGPOBSA-N    		 CCCCCC(=O)OC[C@@H](COP(=O)(O)O)O; CCCCCC
    (=O)OC[C@H](O)CO[P](O)(O)=O; CCCCCC(=O)O
    C[CH](O)CO[P](O)(O)=O; CCCCCC(=O)OCC(COP
    (=O)(O)O)O; O=P(O)(O)OCC(O)COC(=O)CCCCC    		 (2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE;
    1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE
    22412
    HHH
    DB07896
    ZINC000000388426    		 5 C8 H8 O4 InChI=1S/C8H8O4/c9-6-3-1-
    5(2-4-6)7(10)8(11)12/h1-4
    ,7,9-10H,(H,11,12)/t7-/m0
    /s1;
    YHXHKYRQLYQUIH-ZETCQYMHSA-N    		 O[C@H](C(O)=O)c1ccc(O)cc1; O=C(O)C(O)c1c
    cc(O)cc1; c1cc(ccc1C(C(=O)O)O)O; c1cc(cc
    c1[C@@H](C(=O)O)O)O; O[CH](C(O)=O)c1ccc(
    O)cc1    		 (2S)-hydroxy(4-hydroxyphenyl)ethanoic acid
    22413
    HHI    		 1 C6 H7 N3 O2 InChI=1S/C6H7N3O2/c7-5(6(
    10)11)1-4-2-8-3-9-4/h2-3,
    7H,1H2,(H,8,9)(H,10,11)/b
    7-5+;
    KOGKMQJSUUSGFN-FNORWQNLSA-N    		 OC(=O)C(=N)Cc1[nH]cnc1; O=C(O)C(=[N@H])C
    c1cncn1; c1c([nH]cn1)CC(=N)C(=O)O; [H]/N
    =C(/Cc1cnc[nH]1)\C(=O)O    		 (2Z)-3-(1H-imidazol-5-yl)-2-iminopropanoic acid
    22414
    HHJ
    CHEMBL1934757
    ZINC000082158125    		 2 C21 H23 N7 O6 InChI=1S/C21H23N7O6/c22-2
    0-26-17-14(18(31)27-20)25
    -9-28(17)19-16(30)15(29)1
    3(34-19)8-33-21(32)23-6-5
    -10-7-24-12-4-2-1-3-11(10
    )12/h1-4,7,9,13,15-16,19,
    24,29-30H,5-6,8H2,(H,23,3
    2)(H3,22,26,27,31)/t13-,1
    5-,16-,19-/m1/s1;
    WKHCFGWBMMFLHU-NVQRDWNXSA-N    		 NC1=NC(=O)c2ncn([C@@H]3O[C@H](COC(=O)NCC
    c4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2N1;
    c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@
    H]([C@H]([C@@H](O3)n4cnc5c4NC(=NC5=O)N)O
    )O; c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(
    C(O3)n4cnc5c4NC(=NC5=O)N)O)O; O=C5N=C(N)
    Nc1c5ncn1C2OC(C(O)C2O)COC(=O)NCCc4c3cccc
    c3nc4; NC1=NC(=O)c2ncn([CH]3O[CH](COC(=O
    )NCCc4c[nH]c5ccccc45)[CH](O)[CH]3O)c2N1    		 5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine
    22415
    HHK
    DB04486
    ZINC000012504366    		 0 C8 H18 N2 O2 InChI=1S/C8H18N2O2/c9-6-4
    -2-1-3-5-7(10)8(11)12/h7H
    ,1-6,9-10H2,(H,11,12)/t7-
    /m0/s1;
    KMPBBRFCAYFTMR-ZETCQYMHSA-N    		 O=C(O)C(N)CCCCCCN; NCCCCCC[CH](N)C(O)=O;
    C(CCCN)CCC(C(=O)O)N; NCCCCCC[C@H](N)C(O
    )=O; C(CCCN)CC[C@@H](C(=O)O)N    		 (2S)-2,8-DIAMINOOCTANOIC ACID
    22416
    HHL
    CHEMBL4757810    		 1 C23 H21 Cl2 F N4 O4 InChI=1S/C23H21Cl2FN4O4/c
    1-12-6-5-7-16(29-22(31)13
    (2)26)21(12)30-23-27-9-14
    (10-28-23)34-11-15-19(24)
    17(32-3)8-18(33-4)20(15)2
    5/h5-10H,2,11H2,1,3-4H3,(
    H,29,31)(H,27,28,30);
    GRLPJXHTSUIFNY-UHFFFAOYSA-N    		 Cc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)
    OC)Cl)NC(=O)C(=C)F; COc1cc(OC)c(Cl)c(COc
    2cnc(Nc3c(C)cccc3NC(=O)C(F)=C)nc2)c1Cl    		 N-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide
    22417
    HHM
    CHEMBL5176836    		 1 C18 H15 Cl2 N3 O InChI=1S/C18H15Cl2N3O/c19
    -16-7-14(8-17(20)9-16)10-
    22-18(24)15-3-1-2-13(6-15
    )11-23-5-4-21-12-23/h1-9,
    12H,10-11H2,(H,22,24);
    JZXCLJKOXUVFTA-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)NCc2cc(cc(c2)Cl)Cl)Cn3cc
    nc3; c3(cc(CNC(c1cc(ccc1)Cn2ccnc2)=O)cc(
    c3)Cl)Cl; Clc1cc(Cl)cc(CNC(=O)c2cccc(Cn3
    ccnc3)c2)c1    		 N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide
    22418
    HHN
    CHEMBL3423442
    ZINC000000967317    		 1 C4 H3 Br N2 InChI=1S/C4H3BrN2/c5-4-1-
    6-3-7-2-4/h1-3H;
    GYCPLYCTMDTEPU-UHFFFAOYSA-N    		 Brc1cncnc1; c1c(cncn1)Br 5-bromanylpyrimidine
    22419
    HHO
    DB07897
    ZINC000006620299    		 0 C9 H21 N O2 InChI=1S/C9H21NO2/c11-8-6
    -4-2-1-3-5-7-10-9-12/h10-
    12H,1-9H2;
    SJEVZMRZAJQYFZ-UHFFFAOYSA-N    		 C(CCCCO)CCCNCO; OCCCCCCCCNCO 1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE
    22420
    HHP    		 0 C7 H9 N5 O2 InChI=1/C7H9N5O2/c8-7-11-
    5-4(6(14)12-7)10-3(2-13)1
    -9-5/h13H,1-2H2,(H4,8,9,1
    1,12,14)/f/h9,12H,8H2;
    CQQNNQTXUGLUEV-AAQHSVFUCM    		 NC1=NC2=C(N=C(CO)CN2)C(=O)N1; O=C1NC(=NC
    =2NCC(=NC1=2)CO)N; C1C(=NC2=C(N1)N=C(NC2
    =O)N)CO    		 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN
    22421
    HHQ    		 8 C5 H4 I N O InChI=1S/C5H4INO/c6-4-1-2
    -7-5(8)3-4/h1-2H,3H2;
    GRVSGGNZRNHMQI-UHFFFAOYSA-N    		 C1C(=CC=NC1=O)I; IC1=CC=NC(=O)C1 4-iodanyl-3~{H}-pyridin-2-one
    22422
    HHR
    CHEMBL101541
    DB03197
    ZINC000016051887    		 17 C7 H7 N5 O2 InChI=1S/C7H7N5O2/c8-7-11
    -5-4(6(14)12-7)10-3(2-13)
    1-9-5/h1,13H,2H2,(H3,8,9,
    11,12,14);
    XGWIBNWDLMIPNF-UHFFFAOYSA-N    		 c1c(nc2c(n1)N=C(NC2=O)N)CO; O=C1c2nc(cnc
    2N=C(N1)N)CO; NC1=Nc2ncc(CO)nc2C(=O)N1    		 6-HYDROXYMETHYLPTERIN
    22423
    HHS
    CHEMBL566727
    ZINC000005127809    		 3 C7 H5 N5 O3 InChI=1S/C7H5N5O3/c8-7-11
    -4-3(5(13)12-7)10-2(1-9-4
    )6(14)15/h1H,(H,14,15)(H3
    ,8,9,11,12,13);
    QABAUCFGPWONOG-UHFFFAOYSA-N    		 c1c(nc2c(n1)N=C(NC2=O)N)C(=O)O; NC1=Nc2n
    cc(nc2C(=O)N1)C(O)=O; O=C(O)c1nc2C(=O)NC
    (=Nc2nc1)N    		 6-CARBOXYPTERIN;
    2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid
    22424
    HHT
    ZINC000079362741    		 10 C9 H9 Br O3 InChI=1S/C9H9BrO3/c1-13-8
    -5-7(10)3-2-6(8)4-9(11)12
    /h2-3,5H,4H2,1H3,(H,11,12
    );
    RNRCAQYXOAHKGD-UHFFFAOYSA-N    		 COc1cc(Br)ccc1CC(O)=O; COc1cc(ccc1CC(=O)
    O)Br    		 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid
    22425
    HHV
    ZINC000004344030    		 6 C10 H11 N5 O InChI=1S/C10H11N5O/c11-9(
    16)8-6-14-15-10(8)13-5-7-
    2-1-3-12-4-7/h1-4,6H,5H2,
    (H2,11,16)(H2,13,14,15);
    LBLVYSJDBWSBHZ-UHFFFAOYSA-N    		 c1cc(cnc1)CNc2c(cn[nH]2)C(=O)N; NC(=O)c1
    cn[nH]c1NCc2cccnc2; O=C(c2c(NCc1cccnc1)n
    nc2)N    		 5-[(pyridin-3-ylmethyl)amino]-1H-pyrazole-4-carboxamide
    22426
    HHW    		 2 C16 H12 Cl N O3 InChI=1S/C16H12ClNO3/c17-
    13-5-7-14(8-6-13)18-16(21
    )12-3-1-2-11(10-12)4-9-15
    (19)20/h1-10H,(H,18,21)(H
    ,19,20)/b9-4+;
    LCXLBLQWTJEACF-RUDMXATFSA-N    		 c1cc(cc(c1)C(=O)Nc2ccc(cc2)Cl)/C=C/C(=O)
    O; OC(=O)C=Cc1cccc(c1)C(=O)Nc2ccc(Cl)cc2
    ; OC(=O)\C=C\c1cccc(c1)C(=O)Nc2ccc(Cl)cc
    2; c1cc(cc(c1)C(=O)Nc2ccc(cc2)Cl)C=CC(=O
    )O    		 (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid
    22427
    HHY
    CHEMBL4442518
    ZINC000004218189    		 1 C11 H10 N2 O3 InChI=1S/C11H10N2O3/c14-1
    0(15)7-6-9-12-13-11(16-9)
    8-4-2-1-3-5-8/h1-5H,6-7H2
    ,(H,14,15);
    CUYMDSTYUZAYFH-UHFFFAOYSA-N    		 c1ccc(cc1)c2nnc(o2)CCC(=O)O; OC(=O)CCc1o
    c(nn1)c2ccccc2; OC(=O)CCc1nnc(o1)c2ccccc
    2    		 3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid
    22428
    HHZ    		 2 C18 H26 N5 O15 P3 InChI=1S/C18H26N5O15P3/c1
    9-17-16-11(2-1-3-20-14(26
    )9-34-5-4-24)7-23(18(16)2
    2-10-21-17)15-6-12(25)13(
    36-15)8-35-40(30,31)38-41
    (32,33)37-39(27,28)29/h7,
    10,12-13,15,24-25H,3-6,8-
    9H2,(H,20,26)(H,30,31)(H,
    32,33)(H2,19,21,22)(H2,27
    ,28,29)/t12-,13+,15+/m0/s
    1;
    FDFHIISDJKYZQH-GZBFAFLISA-N    		 c1c(c2c(ncnc2n1[C@H]3C[C@@H]([C@H](O3)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N)C#CCNC(=
    O)COCCO; Nc1ncnc2n(cc(C#CCNC(=O)COCCO)c1
    2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(O)=O)O3; c1c(c2c(ncnc2n1C
    3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
    )N)C#CCNC(=O)COCCO; Nc1ncnc2n(cc(C#CCNC(
    =O)COCCO)c12)[CH]3C[CH](O)[CH](CO[P](O)(
    =O)O[P](O)(=O)O[P](O)(O)=O)O3    		 [[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[3-[2-(2-hydroxyethyloxy)ethanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    22429
    HI0
    CHEMBL1689139
    ZINC000095547354    		 2 C43 H45 Cl N8 O4 S2 InChI=1S/C43H45ClN8O4S2/c
    1-49(2)21-20-34(29-57-36-
    9-4-3-5-10-36)47-40-19-17
    -37(27-42(40)52(53)54)58(
    55,56)48-43-39-18-16-35(2
    6-41(39)45-30-46-43)51-24
    -22-50(23-25-51)28-32-8-6
    -7-11-38(32)31-12-14-33(4
    4)15-13-31/h3-19,26-27,30
    ,34,47H,20-25,28-29H2,1-2
    H3,(H,45,46,48)/t34-/m1/s
    1;
    LLJSSTLCMHGPSB-UUWRZZSWSA-N    		 [O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1cccc
    c1)S(=O)(=O)Nc7ncnc6cc(N5CCN(Cc4c(c3ccc(
    Cl)cc3)cccc4)CC5)ccc67; CN(C)CC[C@H](CSc
    1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)
    Nc3c4ccc(cc4ncn3)N5CCN(CC5)Cc6ccccc6c7cc
    c(cc7)Cl; CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2
    [N+](=O)[O-])S(=O)(=O)Nc3c4ccc(cc4ncn3)N
    5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl; CN(C)CC[
    C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[
    S](=O)(=O)Nc3ncnc4cc(ccc34)N5CCN(CC5)Cc6
    ccccc6c7ccc(Cl)cc7; CN(C)CC[CH](CSc1cccc
    c1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3
    ncnc4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(C
    l)cc7    		 (R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1-yl)quinazolin-4-yl)-4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrobenzenesulfonamide
    22430
    HI1
    CHEMBL259895
    ZINC000024942918    		 2 C36 H45 Br N4 O6 InChI=1S/C36H45BrN4O6/c1-
    35(2,3)31(39-34(45)47-4)3
    2(43)40-41(23-25-15-17-27
    (37)18-16-25)20-10-19-36(
    46,22-24-11-6-5-7-12-24)3
    3(44)38-30-28-14-9-8-13-2
    6(28)21-29(30)42/h5-9,11-
    18,29-31,42,46H,10,19-23H
    2,1-4H3,(H,38,44)(H,39,45
    )(H,40,43)/t29-,30+,31-,3
    6-/m1/s1;
    BUXZHPPMFKNUOP-LCNNHFSHSA-N    		 Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C
    )CCCC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4;
    CC(C)(C)C(C(=O)NN(CCCC(Cc1ccccc1)(C(=O)
    NC2c3ccccc3CC2O)O)Cc4ccc(cc4)Br)NC(=O)OC
    ; COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1c
    cccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)Cc
    4ccc(Br)cc4)C(C)(C)C; COC(=O)N[CH](C(=O)
    NN(CCC[C](O)(Cc1ccccc1)C(=O)N[CH]2[CH](O
    )Cc3ccccc23)Cc4ccc(Br)cc4)C(C)(C)C; CC(C
    )(C)[C@@H](C(=O)N[N@](CCC[C@@](Cc1ccccc1
    )(C(=O)N[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccc(
    cc4)Br)NC(=O)OC    		 METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
    22431
    HI3
    CHEMBL2011266
    ZINC000084603192    		 2 C25 H20 F3 N3 O4 S InChI=1S/C25H20F3N3O4S/c1
    -13-9-18-21(11-20(13)28)3
    1(12-14-10-15(26)4-7-19(1
    4)27)23(22(18)17-3-2-8-29
    -24(17)32)25(33)30-36(34,
    35)16-5-6-16/h2-4,7-11,16
    H,5-6,12H2,1H3,(H,29,32)(
    H,30,33);
    GXKRHWPFLHJAKI-UHFFFAOYSA-N    		 Cc1cc2c(cc1F)n(Cc3cc(F)ccc3F)c(C(=O)N[S]
    (=O)(=O)C4CC4)c2C5=CC=CNC5=O; O=S(=O)(NC
    (=O)c2c(c1cc(c(F)cc1n2Cc3cc(F)ccc3F)C)C4
    =CC=CNC4=O)C5CC5; Cc1cc2c(cc1F)n(c(c2C3=
    CC=CNC3=O)C(=O)NS(=O)(=O)C4CC4)Cc5cc(ccc
    5F)F    		 N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
    22432
    HI4
    CHEMBL2043298
    ZINC000084669368    		 2 C23 H18 F N3 O5 InChI=1S/C23H18FN3O5/c1-2
    -13-5-8-19-17(10-13)20(16
    -4-3-9-25-22(16)28)21(23(
    29)30)26(19)12-14-11-15(2
    7(31)32)6-7-18(14)24/h3-1
    1H,2,12H2,1H3,(H,25,28)(H
    ,29,30);
    SRVDXIHMBLZCQO-UHFFFAOYSA-N    		 CCc1ccc2c(c1)c(c(n2Cc3cc(ccc3F)[N+](=O)[
    O-])C(=O)O)C4=CC=CNC4=O; [O-][N+](=O)c1c
    c(c(F)cc1)Cn3c2ccc(cc2c(c3C(=O)O)C4=CC=C
    NC4=O)CC; CCc1ccc2n(Cc3cc(ccc3F)[N+]([O-
    ])=O)c(C(O)=O)c(C4=CC=CNC4=O)c2c1    		 5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
    22433
    HI5
    DB07898
    ZINC000033821357    		 1 C11 H23 O9 P InChI=1S/C11H23O9P/c1-3-5
    -10(12)18-7-9(20-11(13)6-
    4-2)8-19-21(14,15,16)17/h
    9,14-17H,3-8H2,1-2H3/t9-/
    m1/s1;
    YBSWGBVCGAZBHG-SECBINFHSA-N    		 CCCC(=O)OC[C@H](CO[P](O)(O)(O)O)OC(=O)CC
    C; CCCC(=O)OCC(COP(O)(O)(O)O)OC(=O)CCC;
    CCCC(=O)OC[C@H](COP(O)(O)(O)O)OC(=O)CCC;
    CCCC(=O)OC[CH](CO[P](O)(O)(O)O)OC(=O)CC
    C; O=C(OCC(OC(=O)CCC)COP(O)(O)(O)O)CCC    		 2-(BUTYRYLOXY)-1-{[(TETRAHYDROXYPHOSPHORANYL)OXY]METHYL}ETHYL BUTYRATE
    22434
    HI6
    CHEMBL385181
    ZINC000000005077    		 34 C14 H16 N4 O3 InChI=1S/C14H14N4O3/c15-1
    4(19)12-4-7-17(8-5-12)10-
    21-11-18-6-2-1-3-13(18)9-
    16-20/h1-9H,10-11H2,(H-,1
    5,19)/p+2;
    FJZDLOMCEPUCII-UHFFFAOYSA-P    		 c1cc[n+](c(c1)\C=N\O)COC[n+]2ccc(cc2)C(=
    O)N; NC(=O)c1cc[n+](COC[n+]2ccccc2C=NO)c
    c1; NC(=O)c1cc[n+](COC[n+]2ccccc2\C=N\O)
    cc1; c1cc[n+](c(c1)C=NO)COC[n+]2ccc(cc2)
    C(=O)N; O=C(N)c1cc[n+](cc1)COC[n+]2ccccc
    2\C=N\O    		 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM;
    1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)-PYRIDINIUM DIMETHYLETHER
    22435
    HI8    		 4 C23 H26 N4 O2 InChI=1S/C23H26N4O2/c1-14
    (22(2,3)4)27-18-13-15(11-
    12-17(18)24-21(27)29)19-2
    5-20(28)23(5,26-19)16-9-7
    -6-8-10-16/h6-14H,1-5H3,(
    H,24,29)(H,25,26,28)/t14-
    ,23+/m1/s1;
    AYFDMSNHRFJPTL-FATZIPQQSA-N    		 CC(C(C)(C)C)N1c2cc(ccc2NC1=O)C3=NC(=O)C(
    N3)(C)c4ccccc4; O=C1N=C(NC1(C)c1ccccc1)c
    1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C; C[C@@H](
    N1C(=O)Nc2ccc(cc12)C3=NC(=O)[C@@](C)(N3)
    c4ccccc4)C(C)(C)C; C[C@H](C(C)(C)C)N1c2c
    c(ccc2NC1=O)C3=NC(=O)[C@](N3)(C)c4ccccc4
    ; C[CH](N1C(=O)Nc2ccc(cc12)C3=NC(=O)[C](
    C)(N3)c4ccccc4)C(C)(C)C    		 (6M)-1-[(2R)-3,3-dimethylbutan-2-yl]-6-[(5S)-5-methyl-4-oxo-5-phenyl-4,5-dihydro-1H-imidazol-2-yl]-1,3-dihydro-2H-benzimidazol-2-one
    22436
    HI9    		 1 C17 H23 N5 O3 InChI=1S/C17H23N5O3/c1-2-
    13-14(15(18)22-17(19)21-1
    3)24-10-5-11-25-16-12(7-4
    -9-23)6-3-8-20-16/h3-4,6-
    8,23H,2,5,9-11H2,1H3,(H4,
    18,19,21,22);
    HAFZUGBMKBVAHI-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ncccc2/C=C/CO; CC
    c1nc(N)nc(N)c1OCCCOc2ncccc2C=CCO; CCc1nc
    (N)nc(N)c1OCCCOc1ncccc1\C=C\CO; CCc1c(c(
    nc(n1)N)N)OCCCOc2c(cccn2)/C=C/CO; CCc1c(
    c(nc(n1)N)N)OCCCOc2c(cccn2)C=CCO    		 (2E)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-en-1-ol
    22437
    HIA
    ZINC000005955080    		 0 C6 H10 N4 O InChI=1S/C6H10N4O/c7-5(6(
    8)11)1-4-2-9-3-10-4/h2-3,
    5H,1,7H2,(H2,8,11)(H,9,10
    )/t5-/m0/s1;
    UMMQVDUMUMBTAV-YFKPBYRVSA-N    		 c1c([nH]cn1)CC(C(=O)N)N; N[C@@H](Cc1[nH]
    cnc1)C(N)=O; O=C(N)C(N)Cc1cncn1; c1c([nH
    ]cn1)C[C@@H](C(=O)N)N; N[CH](Cc1[nH]cnc1
    )C(N)=O    		 L-HISTIDINE AMIDE;
    L-HISTIDINAMIDE
    22438
    HIB
    ZINC000008299656    		 0 C10 H11 I O5 InChI=1S/C10H11IO5/c1-4-5
    (10(13)14)8(15-2)9(16-3)7
    (12)6(4)11/h12H,1-3H3,(H,
    13,14);
    JFNYBTUZUIKXSC-UHFFFAOYSA-N    		 Cc1c(c(c(c(c1I)O)OC)OC)C(=O)O; O=C(O)c1c
    (OC)c(OC)c(O)c(I)c1C; COc1c(O)c(I)c(C)c(
    C(O)=O)c1OC    		 4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-METHYLBENZOIC ACID
    22439
    HIC
    CHEMBL1233327
    DB04151
    ZINC000002563973    		 3 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c1-10-
    3-5(9-4-10)2-6(8)7(11)12/
    h3-4,6H,2,8H2,1H3,(H,11,1
    2)/t6-/m0/s1;
    BRMWTNUJHUMWMS-LURJTMIESA-N    		 Cn1cc(nc1)CC(C(=O)O)N; Cn1cnc(C[CH](N)C(
    O)=O)c1; Cn1cc(nc1)C[C@@H](C(=O)O)N; Cn1
    cnc(C[C@H](N)C(O)=O)c1; O=C(O)C(N)Cc1ncn
    (c1)C    		 4-METHYL-HISTIDINE
    22440
    HID
    CHEMBL395915
    ZINC000000185722    		 3 C10 H9 N O3 InChI=1S/C10H9NO3/c12-7-1
    -2-9-8(4-7)6(5-11-9)3-10(
    13)14/h1-2,4-5,11-12H,3H2
    ,(H,13,14);
    DUUGKQCEGZLZNO-UHFFFAOYSA-N    		 c1cc2c(cc1O)c(c[nH]2)CC(=O)O; OC(=O)Cc1c
    [nH]c2ccc(O)cc12    		 (5-hydroxy-1H-indol-3-yl)acetic acid;
    5-hydroxy-indole acetate
    22441
    HIE
    CHEMBL561224
    ZINC000100015966    		 3 C23 H27 F3 N4 O3 InChI=1S/C23H27F3N4O3/c1-
    22(2)10-17-19(18(32)11-22
    )20(23(24,25)26)29-30(17)
    13-5-8-15(21(27)33)16(9-1
    3)28-12-3-6-14(31)7-4-12/
    h5,8-9,12,14,28,31H,3-4,6
    -7,10-11H2,1-2H3,(H2,27,3
    3)/t12-,14+;
    ZFVRYNYOPQZKDG-XBXGTLAGSA-N    		 CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C
    (N)=O)c(N[C@H]4CC[C@@H](O)CC4)c3; FC(F)(
    F)c2nn(c1c2C(=O)CC(C1)(C)C)c4ccc(C(=O)N)
    c(NC3CCC(O)CC3)c4; CC1(C)CC(=O)c2c(C1)n(
    nc2C(F)(F)F)c3ccc(C(N)=O)c(N[CH]4CC[CH](
    O)CC4)c3; CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CC
    C(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C    		 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide
    22442
    HIF    		 1 C34 H36 Fe N4 O5 InChI=1S/C34H38N4O5.Fe/c1
    -7-20-17(3)23-13-24-18(4)
    21(9-11-31(39)40)26(35-24
    )15-27-22(10-12-32(41)42)
    19(5)25(36-27)14-29-33(43
    )34(6,8-2)30(38-29)16-28(
    20)37-23;/h13-16H,7-12H2,
    1-6H3,(H4,35,36,37,38,39,
    40,41,42,43);/q;+2/p-2/t3
    4-;/m0./s1;
    SHNLHGIXEIAKPY-GXUZKUJRSA-L    		 CCc1c(c2n3c1C=C4C(C(=O)C5=[N]4[Fe]36[N]7
    =C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C
    2)C)CCC(=O)O)(C)CC)C; CCc1c(C)c2C=C3N=C(
    C=C4[N@@]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O
    )=O)C)C(=O)[C@@]6(C)CC)C(=C3C)CCC(O)=O;
    CCc1c(c2n3c1C=C4[C@](C(=O)C5=[N]4[Fe]36[
    N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C
    7=C2)C)CCC(=O)O)(C)CC)C; CCc1c(C)c2C=C3N
    =C(C=C4[N]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(
    O)=O)C)C(=O)[C]6(C)CC)C(=C3C)CCC(O)=O    		 FE(III)-(4-MESOPORPHYRINONE);
    FE-MESOPONE;
    (8,12-DIETHYL-3,8,13,17-TETRAMETHYL-7-OXO-PORPHYRINATO-2,18-DIPROPIONIC ACID)IRON(III)
    22443
    HIG
    CHEMBL1801712
    ZINC000000837921    		 2 C26 H25 N7 InChI=1S/C26H25N7/c1-4-23
    -28-24-15(2)13-16(3)27-26
    (24)33(23)22-12-10-18-14-
    17(9-11-20(18)22)19-7-5-6
    -8-21(19)25-29-31-32-30-2
    5/h5-9,11,13-14,22H,4,10,
    12H2,1-3H3,(H,29,30,31,32
    )/t22-/m0/s1;
    PACFDFGGIPMOKL-QFIPXVFZSA-N    		 CCc1nc2c(cc(nc2n1[C@H]3CCc4c3ccc(c4)c5cc
    ccc5c6[nH]nnn6)C)C; CCc1nc2c(cc(nc2n1C3C
    Cc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C)C; CCc1
    nc2c(C)cc(C)nc2n1[CH]3CCc4cc(ccc34)c5ccc
    cc5c6[nH]nnn6; CCc1nc2c(C)cc(C)nc2n1[C@H
    ]3CCc4cc(ccc34)c5ccccc5c6[nH]nnn6; n1nnn
    c1c2c(cccc2)c3ccc6c(c3)CCC6n4c5nc(cc(c5n
    c4CC)C)C    		 2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine
    22444
    HIH    		 5 C23 H27 N3 O2 InChI=1S/C23H27N3O2/c1-2-
    28-23(27)22-16-20-15-19(1
    8-7-12-25-13-8-18)3-4-21(
    20)26(22)14-9-17-5-10-24-
    11-6-17/h3-4,7-8,12-13,15
    -17,24H,2,5-6,9-11,14H2,1
    H3;
    WFSAKSOITHNEMN-UHFFFAOYSA-N    		 CCOC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc
    4    		 ethyl 1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate
    22445
    HII    		 0 C7 H10 N2 O S InChI=1S/C7H10N2OS/c1-5(3
    -10)2-6-4-11-7(8)9-6/h3-5
    H,2H2,1H3,(H2,8,9)/t5-/m0
    /s1;
    KFMAJVLZSDMFBV-YFKPBYRVSA-N    		 C[C@@H](Cc1csc(n1)N)C=O; C[CH](Cc1csc(N)
    n1)C=O; O=CC(C)Cc1nc(sc1)N; C[C@@H](Cc1c
    sc(N)n1)C=O; CC(Cc1csc(n1)N)C=O    		 2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL
    22446
    HIJ    		 1 C22 H24 N4 O4 InChI=1S/C22H24N4O4/c23-2
    1-20(19(25-22(24)26-21)16
    -8-2-1-3-9-16)30-14-6-13-
    29-17-10-5-4-7-15(17)11-1
    2-18(27)28/h1-5,7-10H,6,1
    1-14H2,(H,27,28)(H4,23,24
    ,25,26);
    MQBJSOKWHAUCTM-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3C
    CC(=O)O; Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O
    )c(n1)c3ccccc3; Nc1nc(c2ccccc2)c(OCCCOc2
    ccccc2CCC(=O)O)c(N)n1    		 3-(2-{3-[(2,4-diamino-6-phenylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
    22447
    HIK    		 1 C17 H25 N5 O3 InChI=1S/C17H25N5O3/c1-2-
    13-14(15(18)22-17(19)21-1
    3)24-10-5-11-25-16-12(7-4
    -9-23)6-3-8-20-16/h3,6,8,
    23H,2,4-5,7,9-11H2,1H3,(H
    4,18,19,21,22);
    PWWUVSFRVAAKJX-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1OCCCOc2ncccc2CCCO; CCc1n
    c(N)nc(N)c1OCCCOc1ncccc1CCCO; CCc1c(c(nc
    (n1)N)N)OCCCOc2c(cccn2)CCCO    		 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)propan-1-ol
    22448
    HIL    		 1 C21 H24 N4 O4 S InChI=1S/C21H24N4O4S/c22-
    30(28,29)17-7-5-15(6-8-17
    )9-11-23-21(27)24-13-19-1
    8-4-2-1-3-16(18)10-12-25(
    19)20(26)14-24/h1-8,19H,9
    -14H2,(H,23,27)(H2,22,28,
    29)/t19-/m0/s1;
    QSHAUPNEMLVHPI-IBGZPJMESA-N    		 N[S](=O)(=O)c1ccc(CCNC(=O)N2C[CH]3N(CCc4
    ccccc34)C(=O)C2)cc1; c1ccc2c(c1)CCN3C2CN
    (CC3=O)C(=O)NCCc4ccc(cc4)S(=O)(=O)N; c1c
    cc2c(c1)CCN3[C@H]2CN(CC3=O)C(=O)NCCc4ccc
    (cc4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(CCNC(
    =O)N2C[C@@H]3N(CCc4ccccc34)C(=O)C2)cc1    		 4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide;
    (11b-R)-4-oxidanylidene-N-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
    22449
    HIN
    DB07899
    ZINC000008239025    		 1 C16 H21 Cl N2 O3 InChI=1S/C16H21ClN2O3/c1-
    11(18-12(2)20)16(22)19-14
    (15(21)8-9-17)10-13-6-4-3
    -5-7-13/h3-7,11,14H,8-10H
    2,1-2H3,(H,18,20)(H,19,22
    )/t11-,14-/m0/s1;
    WABWAIGLGFELMI-FZMZJTMJSA-N    		 ClCCC(=O)C(NC(=O)C(NC(=O)C)C)Cc1ccccc1;
    C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCl
    )NC(=O)C; C[C@H](NC(C)=O)C(=O)N[C@@H](Cc
    1ccccc1)C(=O)CCCl; CC(C(=O)NC(Cc1ccccc1)
    C(=O)CCCl)NC(=O)C; C[CH](NC(C)=O)C(=O)N[
    CH](Cc1ccccc1)C(=O)CCCl    		 (2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLKETONE
    22450
    HIO
    CHEMBL1233331
    DB03387
    ZINC000005298708    		 16 C5 H9 N O4 InChI=1S/C5H9NO4/c1-3(2)6
    (10)4(7)5(8)9/h3,10H,1-2H
    3,(H,8,9);
    QVIOSGUKMDGWNN-UHFFFAOYSA-N    		 CC(C)N(C(=O)C(=O)O)O; O=C(O)C(=O)N(O)C(C
    )C; CC(C)N(O)C(=O)C(O)=O    		 N-HYDROXY-N-ISOPROPYLOXAMIC ACID
    22451
    HIP
    DB01899    		 0 C6 H11 N3 O5 P InChI=1S/C6H10N3O5P/c7-5(
    6(10)11)1-4-2-8-3-9(4)15(
    12,13)14/h2-3,5H,1,7H2,(H
    ,10,11)(H2,12,13,14)/p+1/
    t5-/m0/s1;
    VOHVXLVXSYAFOA-YFKPBYRVSA-O    		 c1c(n(c[nH+]1)P(=O)(O)O)C[C@@H](C(=O)O)N
    ; N[CH](Cc1c[nH+]cn1[P](O)(O)=O)C(O)=O;
    N[C@@H](Cc1c[nH+]cn1[P](O)(O)=O)C(O)=O;
    O=P(O)(O)n1c(c[nH+]c1)CC(C(=O)O)N; c1c(n
    (c[nH+]1)P(=O)(O)O)CC(C(=O)O)N    		 ND1-PHOSPHONOHISTIDINE
    22452
    HIQ
    ZINC000058632754    		 0 C9 H15 N3 O5 InChI=1S/C9H15N3O5/c10-7(
    8(15)16)1-6-2-12(5-11-6)9
    (17,3-13)4-14/h2,5,7,13-1
    4,17H,1,3-4,10H2,(H,15,16
    )/t7-/m0/s1;
    ZPTMCRRAIQUWQU-ZETCQYMHSA-N    		 c1c(ncn1C(CO)(CO)O)CC(C(=O)O)N; O=C(O)C(
    N)Cc1ncn(c1)C(O)(CO)CO; c1c(ncn1C(CO)(CO
    )O)C[C@@H](C(=O)O)N; N[CH](Cc1cn(cn1)C(O
    )(CO)CO)C(O)=O; N[C@@H](Cc1cn(cn1)C(O)(C
    O)CO)C(O)=O    		 1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE
    22453
    HIR    		 6 C35 H33 Ir N4 O5 InChI=1S/C34H34N4O4.CHO.I
    r/c1-7-21-17(3)25-13-26-1
    9(5)23(9-11-33(39)40)31(3
    7-26)16-32-24(10-12-34(41
    )42)20(6)28(38-32)15-30-2
    2(8-2)18(4)27(36-30)14-29
    (21)35-25;1-2;/h7-8,13-16
    H,1-2,9-12H2,3-6H3,(H4,35
    ,36,37,38,39,40,41,42);1H
    ;/q;;+2/p-2/b25-13-,26-13
    -,27-14-,28-15-,29-14-,30
    -15-,31-16-,32-16-;;;
    SMNGZJSFEBZLGV-HXFTUNQESA-L    		 O=C(O)CCC=1C2=Cc3c(CCC(=O)O)c(C)c4C=C5C(
    C)=C(C=C)C=6C=C7C(C)=C(C=C)C8=CC(C=1C)=N
    2[Ir](C=O)(n43)(N5=6)N78; CC1=C(CCC(O)=O
    )C2=Cc3n4[Ir](C=O)[N]5C(=CC6=NC(=Cc4c(C)
    c3CCC(O)=O)C(=C6C=C)C)C(=C(C=C)C5=CC1=N2
    )C; CC1=C(CCC(O)=O)C2=Cc3n4[Ir](C=O)[N@]
    5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C
    )C(=C(C=C)C5=CC1=N2)C; Cc1c2n3c(c1CCC(=O
    )O)C=C4C(=C(C5=[N]4[Ir]36([N]7=C(C=C8N6C
    (=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C=O)C)C
    CC(=O)O    		 methyliridium(III) mesoporphyrin
    22454
    HIS    		 283 C6 H10 N3 O2 InChI=1S/C6H9N3O2/c7-5(6(
    10)11)1-4-2-8-3-9-4/h2-3,
    5H,1,7H2,(H,8,9)(H,10,11)
    /p+1/t5-/m0/s1;
    HNDVDQJCIGZPNO-YFKPBYRVSA-O    		 c1c([nH+]c[nH]1)CC(C(=O)O)N; N[CH](Cc1c[
    nH]c[nH+]1)C(O)=O; N[C@@H](Cc1c[nH]c[nH+
    ]1)C(O)=O; O=C(O)C(N)Cc1cnc[nH+]1; c1c([
    nH+]c[nH]1)C[C@@H](C(=O)O)N    		 HISTIDINE
    22455
    HIT    		 0 C8 H14 O4 InChI=1S/C8H14O4/c1-4(2)6
    (9)7(10)5(3)8(11)12/h4-6,
    9H,1-3H3,(H,11,12)/t5-,6?
    /m0/s1;
    KNLSYHPQBMSLLE-ZBHICJROSA-N    		 CC(C)[C@H](O)C(=O)[C@H](C)C(O)=O; CC(C)C
    (C(=O)C(C)C(=O)O)O; O=C(C(C(=O)O)C)C(O)C
    (C)C; CC(C)C(C(=O)[C@H](C)C(=O)O)O; CC(C
    )[CH](O)C(=O)[CH](C)C(O)=O    		 2-(ALPHA-HYDROXYISOVALERYL) PROPIONIC ACID
    22456
    HIU
    ZINC000000895528    		 2 C4 H8 O3 InChI=1S/C4H8O3/c1-3(2-5)
    4(6)7/h3,5H,2H2,1H3,(H,6,
    7)/t3-/m1/s1;
    DBXBTMSZEOQQDU-GSVOUGTGSA-N    		 CC(CO)C(=O)O; C[C@H](CO)C(O)=O; C[C@H](C
    O)C(=O)O; O=C(O)C(C)CO; C[CH](CO)C(O)=O    		 (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID;
    3-HYDROXYISOBUTYRATE
    22457
    HIW
    ZINC000139534184    		 26 C12 H19 N3 O5 S InChI=1S/C12H19N3O5S/c1-6
    (16)9(11(17)18)7-4-8(10(1
    5-7)12(19)20)21-3-2-14-5-
    13/h5-9,16H,2-4H2,1H3,(H2
    ,13,14)(H,17,18)(H,19,20)
    /t6-,7-,8+,9-/m1/s1;
    GGEWNUMDSNUHAH-LURQLKTLSA-N    		 [H]/N=C\NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@
    @H]([C@@H](C)O)C(=O)O; CC(C(C1CC(C(=N1)C
    (=O)O)SCCNC=N)C(=O)O)O; C[C@@H](O)[C@H](
    [C@H]1C[C@H](SCCNC=N)C(=N1)C(O)=O)C(O)=O
    ; C[CH](O)[CH]([CH]1C[CH](SCCNC=N)C(=N1)
    C(O)=O)C(O)=O; O=C(O)C1=NC(CC1SCCN[C@H]=
    N)C(C(O)=O)C(O)C    		 (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid;
    Hydrolyzed Imipenem
    22458
    HIX    		 0 C5 H8 N4 O2 InChI=1S/C5H8N4O2/c6-4(5(
    10)11)1-3-2-7-9-8-3/h2,4H
    ,1,6H2,(H,10,11)(H,7,8,9)
    /t4-/m0/s1;
    YCHNJQXUYMPHNB-BYPYZUCNSA-N    		 NC(C(O)=O)Cc1nnnc1; c1c([nH]nn1)CC(C(=O)
    O)N; N[C@@H](Cc1[nH]nnc1)C(O)=O; c1c([nH
    ]nn1)C[C@@H](C(=O)O)N; N[CH](Cc1[nH]nnc1
    )C(O)=O    		 3-(1H-1,2,3-triazol-5-yl)-L-alanine
    22459
    HIY    		 1 C19 H23 N7 O4 S InChI=1S/C19H23N7O4S/c20-
    16-13-17(23-9-22-16)26(10
    -24-13)18-15(28)14(27)12(
    30-18)8-31-7-6-21-19(29)2
    5-11-4-2-1-3-5-11/h1-5,9-
    10,12,14-15,18,27-28H,6-8
    H2,(H2,20,22,23)(H2,21,25
    ,29)/t12-,14-,15-,18-/m1/
    s1;
    ZVEFVGBDFYZLDZ-SCFUHWHPSA-N    		 Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)Nc2ccccc2)C
    (O)C1O; c1ccc(cc1)NC(=O)NCCSCC2C(C(C(O2)
    n3cnc4c3ncnc4N)O)O; c1ccc(cc1)NC(=O)NCCS
    C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3nc
    nc4N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CSC
    CNC(=O)Nc4ccccc4)[CH](O)[CH]3O; Nc1ncnc2
    n(cnc12)[C@@H]3O[C@H](CSCCNC(=O)Nc4ccccc
    4)[C@@H](O)[C@H]3O    		 5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine
    22460
    HIZ
    ZINC000044694831    		 1 C19 H18 Cl F N4 O2 S InChI=1S/C19H18ClFN4O2S/c
    20-14-8-13(6-7-15(14)21)2
    3-18(26)25-19-24-17(11-28
    -19)16(22)10-27-9-12-4-2-
    1-3-5-12/h1-8,11,16H,9-10
    ,22H2,(H2,23,24,25,26)/t1
    6-/m1/s1;
    DUYHXVUZFOXOBB-MRXNPFEDSA-N    		 c1ccc(cc1)COC[C@H](c2csc(n2)NC(=O)Nc3ccc
    (c(c3)Cl)F)N; c1ccc(cc1)COCC(c2csc(n2)NC
    (=O)Nc3ccc(c(c3)Cl)F)N; N[C@H](COCc1cccc
    c1)c2csc(NC(=O)Nc3ccc(F)c(Cl)c3)n2; N[CH
    ](COCc1ccccc1)c2csc(NC(=O)Nc3ccc(F)c(Cl)
    c3)n2; O=C(Nc1nc(cs1)C(N)COCc2ccccc2)Nc3
    ccc(F)c(Cl)c3    		 1-{4-[(1S)-1-amino-2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-(3-chloro-4-fluorophenyl)urea
    22461
    HJ0    		 2 C15 H17 N7 O InChI=1S/C15H17N7O/c1-8-5
    -10(21-20-8)19-14(23)9-6-
    22(15(2)3-4-15)13-11(9)12
    (16)17-7-18-13/h5-7H,3-4H
    2,1-2H3,(H2,16,17,18)(H2,
    19,20,21,23);
    VKNSWNWSJODLGL-UHFFFAOYSA-N    		 Cc1cc(n[nH]1)NC(=O)c2cn(c3c2c(ncn3)N)C4(
    CC4)C; Cc1[nH]nc(NC(=O)c2cn(c3ncnc(N)c23
    )C4(C)CC4)c1    		 4-azanyl-7-(1-methylcyclopropyl)-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
    22462
    HJ1    		 1 C11 H16 N2 O3 InChI=1S/C11H16N2O3/c12-5
    -3-11(16)13-6-4-8-1-2-9(1
    4)10(15)7-8/h1-2,7,14-15H
    ,3-6,12H2,(H,13,16);
    KGZWXTYWZFMLSQ-UHFFFAOYSA-N    		 c1cc(c(cc1CCNC(=O)CCN)O)O; C(N)CC(NCCc1c
    c(c(cc1)O)O)=O; NCCC(=O)NCCc1ccc(O)c(O)c
    1    		 N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide;
    beta-alanyl-dopamine
    22463
    HJ2
    ZINC000103544768    		 1 C15 H23 N3 O7 S InChI=1S/C15H23N3O7S/c1-7
    -6-26-12(18-10(7)14(22)23
    )11(15(24)25)17-9(19)5-3-
    2-4-8(16)13(20)21/h8,11-1
    2,18H,2-6,16H2,1H3,(H,17,
    19)(H,20,21)(H,22,23)(H,2
    4,25)/t8-,11-,12+/m0/s1;
    HJUSKFHSSKMVMT-KPXOXKRLSA-N    		 CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)CCC
    C[C@@H](C(=O)O)N)C(=O)O; CC1=C(NC(SC1)C(
    C(=O)O)NC(=O)CCCCC(C(=O)O)N)C(=O)O; CC1=
    C(N[CH](SC1)[CH](NC(=O)CCCC[CH](N)C(O)=O
    )C(O)=O)C(O)=O; O=C(O)C(N)CCCCC(=O)NC(C(
    =O)O)C1SCC(=C(N1)C(=O)O)C; CC1=C(N[C@H](
    SC1)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C(O)=
    O)C(O)=O    		 (2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    22464
    HJ3
    ZINC000058650060    		 1 C15 H25 N3 O6 S InChI=1S/C15H25N3O6S/c1-1
    5(2)11(14(23)24)18-12(25-
    15)9(7-19)17-10(20)6-4-3-
    5-8(16)13(21)22/h7-9,11-1
    2,18H,3-6,16H2,1-2H3,(H,1
    7,20)(H,21,22)(H,23,24)/t
    8-,9+,11-,12+/m0/s1;
    AEEFBHZTXIEBJN-BSJXLVFVSA-N    		 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)
    CCCC[C@H](N)C(O)=O)C=O; CC1(C(NC(S1)C(C=
    O)NC(=O)CCCCC(C(=O)O)N)C(=O)O)C; CC1(C)S
    [CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](N)
    C(O)=O)C=O; O=C(NC(C=O)C1SC(C(N1)C(=O)O)
    (C)C)CCCCC(C(=O)O)N; CC1([C@@H](N[C@H](S
    1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)N)C
    (=O)O)C    		 (2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
    22465
    HJ4
    CHEMBL4163069    		 2 C32 H41 N O2 InChI=1S/C32H41NO2/c1-30(
    2,3)17-18-32(35)16-15-28-
    26-13-9-22-19-24(34)12-14
    -25(22)29(26)27(20-31(28,
    32)4)21-7-10-23(11-8-21)3
    3(5)6/h7-8,10-11,19,26-28
    ,35H,9,12-16,20H2,1-6H3/t
    26-,27+,28-,31-,32+/m0/s1;
    MKYOYWSMPLRHDW-SSKMXYOESA-N    		 CN(C)c1ccc(cc1)[CH]2C[C]3(C)[CH](CC[C]3(
    O)C#CC(C)(C)C)[CH]4CCC5=CC(=O)CCC5=C24;
    C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(
    C)(C)C)C)c5ccc(cc5)N(C)C)=O; CC12CC(C3=C
    4CCC(=O)C=C4CCC3C1CCC2(C#CC(C)(C)C)O)c5c
    cc(cc5)N(C)C; C[C@]12C[C@@H](C3=C4CCC(=O
    )C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CC(C)(C)C)
    O)c5ccc(cc5)N(C)C; CN(C)c1ccc(cc1)[C@H]2
    C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)
    [C@@H]4CCC5=CC(=O)CCC5=C24    		 (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
    22466
    HJ5    		 1 C24 H32 N3 O4 P InChI=1S/C24H30N3O4P/c1-2
    -9-20(17-32(30,31)22(25)1
    5-14-18-10-5-3-6-11-18)24
    (29)27-21(23(26)28)16-19-
    12-7-4-8-13-19/h1,3-8,10-
    13,20-22H,9,14-17,25H2,(H
    2,26,28)(H,27,29)(H,30,31
    )/p+2/t20-,21+,22-/m1/s1;
    QCPJTEUURKCRNT-BHIFYINESA-P    		 [NH3+][C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H
    ](CC#C)C(=O)N[C@@H](Cc2ccccc2)C([NH3+])=
    O; [NH3+][CH](CCc1ccccc1)[P](O)(=O)C[CH]
    (CC#C)C(=O)N[CH](Cc2ccccc2)C([NH3+])=O;
    C#CC[C@H](CP(=O)([C@H](CCc1ccccc1)[NH3+]
    )O)C(=O)N[C@@H](Cc2ccccc2)C(=O)[NH3+]; C
    #CCC(CP(=O)(C(CCc1ccccc1)[NH3+])O)C(=O)N
    C(Cc2ccccc2)C(=O)[NH3+]    		 [(1~{R})-1-[[(2~{S})-2-[[(2~{S})-1-azaniumyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]pent-4-ynyl]-oxidanyl-phosphoryl]-3-phenyl-propyl]azanium
    22467
    HJ6    		 1 C29 H29 N7 O9 S2 InChI=1S/C29H29N7O9S2/c1-
    17-27(36(38)39)18(2)35(32
    -17)16-21-8-10-26(45-21)2
    8-31-24-11-20(29(37)30-3)
    7-9-25(24)34(28)15-19-13-
    33(14-19)46(40,41)22-5-4-
    6-23(12-22)47(42,43)44/h4
    -12,19H,13-16H2,1-3H3,(H,
    30,37)(H,42,43,44);
    WQNCAKUKWGJNER-UHFFFAOYSA-N    		 Cc1c(c(n(n1)Cc2ccc(o2)c3nc4cc(ccc4n3CC5C
    N(C5)S(=O)(=O)c6cccc(c6)S(=O)(=O)O)C(=O)
    NC)C)[N+](=O)[O-]; CNC(=O)c1ccc2n(CC3CN(
    C3)[S](=O)(=O)c4cccc(c4)[S](O)(=O)=O)c(n
    c2c1)c5oc(Cn6nc(C)c(c6C)[N+]([O-])=O)cc5    		 3-[3-[[2-[5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]furan-2-yl]-5-(methylcarbamoyl)benzimidazol-1-yl]methyl]azetidin-1-yl]sulfonylbenzenesulfonic acid
    22468
    HJ7
    ZINC000001530142    		 4 C7 H6 O7 InChI=1S/C7H6O7/c8-4(7(13
    )14)1-3(6(11)12)2-5(9)10/
    h1H,2H2,(H,9,10)(H,11,12)
    (H,13,14)/b3-1-;
    POTZSFVTPSBXLW-IWQZZHSRSA-N    		 OC(=O)CC(=CC(=O)C(O)=O)C(O)=O; C(C(=CC(=
    O)C(=O)O)C(=O)O)C(=O)O; OC(=O)CC(=C/C(=O
    )C(O)=O)/C(O)=O; C(/C(=C/C(=O)C(=O)O)/C(
    =O)O)C(=O)O; C(\C=C(\CC(O)=O)C(O)=O)(=O)
    C(O)=O    		 (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid;
    (3Z)-2-keto-4-carboxy-3-hexenedioate
    22469
    HJ8    		 2 C7 H12 N4 O3 InChI=1S/C7H12N4O3/c1-2-1
    1-5(6(12)9-10-11)3-4(8)7(
    13)14/h4,12H,2-3,8H2,1H3,
    (H,13,14)/t4-/m0/s1;
    ROBLGUMDXHEHOO-BYPYZUCNSA-N    		 CCn1nnc(O)c1C[C@H](N)C(O)=O; CCn1c(c(nn1
    )O)CC(C(=O)O)N; CCn1nnc(O)c1C[CH](N)C(O)
    =O; CCn1c(c(nn1)O)C[C@@H](C(=O)O)N    		 (2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
    22470
    HJ9    		 2 C23 H21 B N4 O5 InChI=1S/C23H21BN4O5/c1-2
    8(2)23(30)15-4-13(8-25-9-
    15)14-5-18-19(11-27-22(18
    )26-10-14)17-6-16(12-29)2
    0(24(31)32)7-21(17)33-3/h
    4-12,31-32H,1-3H3,(H,26,2
    7);
    MFUWKLKLGDWHFU-UHFFFAOYSA-N    		 B(c1cc(c(cc1C=O)c2c[nH]c3c2cc(cn3)c4cc(c
    nc4)C(=O)N(C)C)OC)(O)O; COc1cc(B(O)O)c(C
    =O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N
    (C)C    		 [4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid
    22471
    HJA    		 3 C14 H26 N2 O3 S InChI=1S/C14H26N2O3S/c15-
    10-12(13(17)20)16-14(18)1
    9-9-5-4-8-11-6-2-1-3-7-11
    /h11-12H,1-10,15H2,(H,16,
    18)(H,17,20)/t12-/m0/s1;
    PRQLPRBNQTXHJV-LBPRGKRZSA-N    		 NC[CH](NC(=O)OCCCCC1CCCCC1)C(S)=O; C1CCC
    (CC1)CCCCOC(=O)NC(CN)C(=O)S; NC[C@H](NC(
    =O)OCCCCC1CCCCC1)C(S)=O; NCC(C(=O)S)NC(O
    CCCCC1CCCCC1)=O; C1CCC(CC1)CCCCOC(=O)N[C
    @@H](CN)C(=O)S    		 (2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid
    22472
    HJB    		 1 C10 H12 B O5 InChI=1S/C10H12BO5/c12-9(
    13)5-4-7-2-1-3-8-6-16-11(
    14,15)10(7)8/h1-3,14-15H,
    4-6H2,(H,12,13)/q-1;
    CKXGLMTUQXTCMV-UHFFFAOYSA-N    		 OC(=O)CCc1cccc2CO[B-](O)(O)c12; [B-]1(c2
    c(cccc2CCC(=O)O)CO1)(O)O    		 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl]propanoic acid
    22473
    HJD
    CHEMBL461024
    ZINC000029747055    		 1 C8 H14 N4 O InChI=1S/C8H14N4O/c9-3-1-
    8(13)11-4-2-7-5-10-6-12-7
    /h5-6H,1-4,9H2,(H,10,12)(
    H,11,13);
    ANRUJJLGVODXIK-UHFFFAOYSA-N    		 c1c([nH]cn1)CCNC(=O)CCN; n1c(CCNC(CCN)=O
    )cnc1; NCCC(=O)NCCc1[nH]cnc1    		 N-[2-(1H-imidazol-5-yl)ethyl]-beta-alaninamide
    22474
    HJF
    CHEMBL4792464    		 1 C19 H22 N4 O3 InChI=1S/C19H22N4O3/c1-19
    (2)8-13(11-26-19)17-15(24
    -3)10-23-18(22-17)14(9-21
    -23)12-5-6-20-16(7-12)25-
    4/h5-7,9-10,13H,8,11H2,1-
    4H3/t13-/m1/s1;
    PETJVBHONPBYQW-CYBMUJFWSA-N    		 COc1cc(ccn1)c2cnn3cc(OC)c(nc23)[CH]4COC(
    C)(C)C4; COc1cc(ccn1)c2cnn3cc(OC)c(nc23)
    [C@H]4COC(C)(C)C4; CC1(C[C@H](CO1)c2c(cn
    3c(n2)c(cn3)c4ccnc(c4)OC)OC)C; CC1(CC(CO
    1)c2c(cn3c(n2)c(cn3)c4ccnc(c4)OC)OC)C    		 5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine
    22475
    HJG
    CHEMBL4301600    		 10 C18 H18 Cl N3 O InChI=1S/C18H18ClN3O/c1-1
    7(2,23)14-4-3-11-22-15(14
    )20-21-16(22)18(9-10-18)1
    2-5-7-13(19)8-6-12/h3-8,1
    1,23H,9-10H2,1-2H3;
    PTIFVLOBVCIMKL-UHFFFAOYSA-N    		 CC(C)(O)c1cccn2c1nnc2C3(CC3)c4ccc(Cl)cc4
    ; c4cc(C3(c2n1cccc(C(C)(C)O)c1nn2)CC3)cc
    c4Cl; CC(C)(c1cccn2c1nnc2C3(CC3)c4ccc(cc
    4)Cl)O    		 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol
    22476
    HJH
    ZINC000653788008    		 2 C6 H10 N4 O3 InChI=1S/C6H10N4O3/c1-10-
    8-4(5(11)9-10)2-3(7)6(12)
    13/h3H,2,7H2,1H3,(H,9,11)
    (H,12,13)/t3-/m0/s1;
    INIGHNGDJJNUCU-VKHMYHEASA-N    		 Cn1nc(c(n1)O)C[C@@H](C(=O)O)N; Cn1nc(c(n
    1)O)CC(C(=O)O)N; Cn1nc(O)c(C[CH](N)C(O)=
    O)n1; Cn1nc(O)c(C[C@H](N)C(O)=O)n1    		 (2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
    22477
    HJI    		 3 C19 H24 F2 N4 O4 InChI=1S/C19H24F2N4O4/c1-
    2-13-15(17(22)25-19(23)24
    -13)29-9-5-8-28-14-7-4-3-
    6-11(14)10-12(16(20)21)18
    (26)27/h3-4,6-7,12,16H,2,
    5,8-10H2,1H3,(H,26,27)(H4
    ,22,23,24,25)/t12-/m0/s1;
    UXIGBQRLXSDLOT-LBPRGKRZSA-N    		 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@@H](C
    (F)F)C(=O)O; CCc1c(c(nc(n1)N)N)OCCCOc2cc
    ccc2CC(C(F)F)C(=O)O; CCc1nc(N)nc(N)c1OCC
    COc2ccccc2C[C@@H](C(F)F)C(O)=O; CCc1nc(N
    )nc(N)c1OCCCOc2ccccc2C[CH](C(F)F)C(O)=O;
    CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C(=O)O)
    C(F)F    		 (2R)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid
    22478
    HJJ
    CHEMBL1078442
    ZINC000001658570    		 4 C21 H22 O4 InChI=1S/C21H22O4/c1-14(2
    )5-4-6-15(3)9-11-24-21-16
    -7-8-20(22)25-19(16)13-18
    -17(21)10-12-23-18/h5,7-1
    0,12-13H,4,6,11H2,1-3H3/b
    15-9+;
    DBMJZOMNXBSRED-OQLLNIDSSA-N    		 CC(=CCCC(=CCOc1c2ccoc2cc3c1C=CC(=O)O3)C)
    C; CC(=CCC/C(=C/COc1c2ccoc2cc3c1C=CC(=O)
    O3)/C)C; CC(C)=CCCC(/C)=C/COc1c2ccoc2cc3
    OC(=O)C=Cc13; c1(c3c(cc2OC(C=Cc12)=O)occ
    3)OC\C=C(/C)CC/C=C(\C)C; CC(C)=CCCC(C)=C
    COc1c2ccoc2cc3OC(=O)C=Cc13    		 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
    22479
    HJK
    CHEMBL4564592    		 1 C13 H11 N5 O2 InChI=1S/C13H11N5O2/c14-1
    3-17-10(11-12(18-13)16-6-
    15-11)8-3-1-2-7(4-8)5-9(1
    9)20/h1-4,6H,5H2,(H,19,20
    )(H3,14,15,16,17,18);
    XIKUCJUOFVMZHJ-UHFFFAOYSA-N    		 c1cc(cc(c1)c2c3c([nH]cn3)nc(n2)N)CC(=O)O
    ; Nc1nc2[nH]cnc2c(n1)c3cccc(CC(O)=O)c3    		 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid
    22480
    HJL
    ZINC000059299127    		 1 C9 H18 N5 O8 P InChI=1S/C9H18N5O8P/c10-5
    -7(13-9(11)14-8(5)18)12-1
    -3(15)6(17)4(16)2-22-23(1
    9,20)21/h3-4,6,15-17H,1-2
    ,10H2,(H2,19,20,21)(H4,11
    ,12,13,14,18)/t3-,4+,6-/m
    0/s1;
    ACIVVGBVOVHFPQ-RPDRRWSUSA-N    		 C(C(C(C(COP(=O)(O)O)O)O)O)NC1=C(C(=O)N=C
    (N1)N)N; NC1=NC(=O)C(=C(NC[C@H](O)[C@H](
    O)[C@H](O)CO[P](O)(O)=O)N1)N; C([C@@H]([
    C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=
    O)N=C(N1)N)N; NC1=NC(=O)C(=C(NC[CH](O)[C
    H](O)[CH](O)CO[P](O)(O)=O)N1)N    		 [(2~{R},3~{S},4~{S})-5-[[2,5-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-4-yl]amino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
    22481
    HJM
    CHEMBL1215855
    ZINC000000402995    		 3 C20 H26 N2 O InChI=1S/C20H26N2O/c1-3-1
    3-8-12-9-17-19-15(6-7-22(
    11-12)20(13)17)16-10-14(2
    3-2)4-5-18(16)21-19/h4-5,
    10,12-13,17,20-21H,3,6-9,
    11H2,1-2H3/t12-,13+,17+,2
    0+/m1/s1;
    HSIBGVUMFOSJPD-CFDPKNGZSA-N    		 CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[N@@](CCc4
    c3[nH]c5ccc(OC)cc45)C2; CC[C@H]1C[C@@H]2
    C[C@@H]3[C@H]1[N@](C2)CCc4c3[nH]c5c4cc(c
    c5)OC; CC[CH]1C[CH]2C[CH]3[CH]1[N](CCc4c
    3[nH]c5ccc(OC)cc45)C2; CCC1CC2CC3C1N(C2)
    CCc4c3[nH]c5c4cc(cc5)OC; N14CC2CC(C1C(C2
    )c3nc5c(c3CC4)cc(OC)cc5)CC    		 (5beta)-12-methoxyibogamine
    22482
    HJN    		 6 C27 H39 N4 O9 P InChI=1S/C27H39N4O9P/c1-1
    5(2)7-6-8-16(3)9-10-30-19
    -11-17(4)18(5)12-20(19)31
    (25-23(30)26(35)29-27(36)
    28-25)13-21(32)24(34)22(3
    3)14-40-41(37,38)39/h7,9,
    11-12,21-22,24,32-34H,6,8
    ,10,13-14H2,1-5H3,(H2,37,
    38,39)(H2,28,29,35,36)/b1
    6-9-/t21-,22+,24-/m0/s1;
    NUMSCVAFXSDOGX-QKMBGELKSA-N    		 CC(C)=CCC\C(C)=C/CN1c2cc(C)c(C)cc2N(C[C@
    H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C1
    C(=O)NC(=O)N3; Cc1cc2c(cc1C)N(C3=C(N2CC=
    C(C)CCC=C(C)C)C(=O)NC(=O)N3)CC(C(C(COP(=
    O)(O)O)O)O)O; Cc1cc2c(cc1C)N(C3=C(N2C/C=
    C(/C)\CCC=C(C)C)C(=O)NC(=O)N3)C[C@@H]([C
    @@H]([C@@H](COP(=O)(O)O)O)O)O; CC(C)=CCC
    C(C)=CCN1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)
    [CH](O)CO[P](O)(O)=O)C3=C1C(=O)NC(=O)N3    		 [(2~{R},3~{S},4~{S})-5-[5-[(2~{Z})-3,7-dimethylocta-2,6-dienyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
    22483
    HJO    		 0 C21 H41 N5 O8 InChI=1S/C21H41N5O8/c1-9(
    27)26-13-6-12(24)16(33-19
    -11(23)5-4-10(7-22)32-19)
    14(28)17(13)34-20-15(29)1
    8(25-3)21(2,30)8-31-20/h1
    0-20,25,28-30H,4-8,22-24H
    2,1-3H3,(H,26,27)/t10-,11
    +,12-,13+,14+,15+,16-,17+
    ,18+,19+,20+,21-/m0/s1;
    NVWHEJSLTXSZGG-RKWCMCGNSA-N    		 CC(=O)N[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H
    ]1O[C@@H]2[C@@H]([C@H](C(CO2)(C)O)NC)O)O
    )O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N; CN[CH
    ]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[C
    H](O[CH]3O[CH](CN)CC[CH]3N)[CH](N)C[CH]2
    NC(C)=O; CC(=O)NC1CC(C(C(C1OC2C(C(C(CO2)
    (C)O)NC)O)O)OC3C(CCC(O3)CN)N)N; CN[C@@H]
    1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H]
    (O)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@
    @H](N)C[C@H]2NC(C)=O    		 N-[(1R,2R,3R,4S,5S)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2R,3R,4R)-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide
    22484
    HJP
    CHEMBL4173478    		 1 C7 H6 O5 InChI=1S/C7H6O5/c1-3-2-4(
    8)5(9)6(12-3)7(10)11/h2,9
    H,1H3,(H,10,11);
    IYJIUCSTNIURLO-UHFFFAOYSA-N    		 CC1=CC(=O)C(=C(O1)C(O)=O)O; O=C(O)C=1OC(
    C)=CC(C=1O)=O; CC1=CC(=O)C(=C(O1)C(=O)O)
    O    		 3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid
    22485
    HJQ
    ZINC000039557647    		 2 C18 H28 F N3 InChI=1S/C18H28FN3/c1-20-
    11-12-21(2)18(14-20)8-10-
    22-9-7-16(13-22)15-3-5-17
    (19)6-4-15/h3-6,16,18H,7-
    14H2,1-2H3/t16-,18+/m0/s1;
    CWUVXNOWKCDEGI-FUHWJXTLSA-N    		 CN1CCN([C@@H](C1)CCN2CC[C@@H](C2)c3ccc(c
    c3)F)C; CN1CCN(C)[CH](CCN2CC[CH](C2)c3cc
    c(F)cc3)C1; CN1CCN(C)[C@H](CCN2CC[C@@H](
    C2)c3ccc(F)cc3)C1; CN1CCN(C(C1)CCN2CCC(C
    2)c3ccc(cc3)F)C    		 (2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine
    22486
    HJR    		 0 C20 H37 F3 N4 O8 S InChI=1S/C20H37F3N4O8S/c1
    -19(29)9-32-15(7-13(19)26
    -2)35-18-12(27-36(30,31)2
    0(21,22)23)6-11(25)17(16(
    18)28)34-14-5-3-4-10(8-24
    )33-14/h10-18,26-29H,3-9,
    24-25H2,1-2H3/t10-,11+,12
    +,13-,14+,15+,16+,17-,18+
    ,19-/m0/s1;
    KKFADIKIUKLKMG-OOFUMXBDSA-N    		 CC1(COC(CC1NC)OC2C(CC(C(C2O)OC3CCCC(O3)C
    N)N)NS(=O)(=O)C(F)(F)F)O; CN[C@H]1C[C@H]
    (OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@@
    H]3CCC[C@@H](CN)O3)[C@H](N)C[C@H]2N[S](=
    O)(=O)C(F)(F)F; C[C@@]1(CO[C@@H](C[C@@H]
    1NC)O[C@@H]2[C@@H](C[C@H]([C@@H]([C@H]2O
    )O[C@@H]3CCC[C@H](O3)CN)N)NS(=O)(=O)C(F)
    (F)F)O; CN[CH]1C[CH](OC[C]1(C)O)O[CH]2[C
    H](O)[CH](O[CH]3CCC[CH](CN)O3)[CH](N)C[C
    H]2N[S](=O)(=O)C(F)(F)F    		 N-[(1R,2R,3R,4S,5R)-4-[(2R,6S)-6-(aminomethyl)oxan-2-yl]oxy-5-azanyl-2-[(2R,4S,5R}-5-methyl-4-(methylamino)-5-oxidanyl-oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
    22487
    HJT
    CHEMBL230951
    ZINC000002567965    		 1 C4 H9 N O5 S InChI=1S/C4H9NO5S/c5-3(4(
    6)7)1-2-11(8,9)10/h3H,1-2
    ,5H2,(H,6,7)(H,8,9,10)/t3
    -/m0/s1;
    VBOQYPQEPHKASR-VKHMYHEASA-N    		 C(CS(=O)(=O)O)C(C(=O)O)N; N[CH](CC[S](O)
    (=O)=O)C(O)=O; C(CS(=O)(=O)O)[C@@H](C(=O
    )O)N; N[C@@H](CC[S](O)(=O)=O)C(O)=O    		 (2~{S})-2-azanyl-4-sulfo-butanoic acid
    22488
    HJV    		 0 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c1-8-4
    (6(10)11)2-3-5(7)9/h4,8H,
    2-3H2,1H3,(H2,7,9)(H,10,1
    1)/t4-/m1/s1;
    KSZFSNZOGAXEGH-SCSAIBSYSA-N    		 CN[C@H](CCC(N)=O)C(O)=O; CN[C@H](CCC(=O)
    N)C(=O)O; CNC(CCC(=O)N)C(=O)O; CN[CH](CC
    C(N)=O)C(O)=O    		 N~2~-methyl-D-glutamine
    22489
    HJW    		 1 C17 H18 Cl N O3 S InChI=1S/C17H18ClNO3S/c1-
    4-22-17(21)12(3)19(16(20)
    14-9-6-10-23-14)15-11(2)7
    -5-8-13(15)18/h5-10,12H,4
    H2,1-3H3/t12-/m0/s1;
    XYAGVCFCNDDPMS-LBPRGKRZSA-N    		 CCOC(=O)C(C)N(c1c(cccc1Cl)C)C(=O)c2cccs2
    ; CCOC(=O)[C@H](C)N(C(=O)c1sccc1)c2c(C)c
    ccc2Cl; CCOC(=O)[C@H](C)N(c1c(cccc1Cl)C)
    C(=O)c2cccs2; CCOC(=O)[CH](C)N(C(=O)c1sc
    cc1)c2c(C)cccc2Cl    		 ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate
    22490
    HJX
    CHEMBL418973
    ZINC000014115416    		 5 C21 H34 O4 InChI=1S/C21H34O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    7-25-19-16-14-15-18(22)20
    (19)21(23)24/h14-16,22H,2
    -13,17H2,1H3,(H,23,24);
    COUQHIRIFUVLDU-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCOc1cccc(c1C(=O)O)O; CCCCCC
    CCCCCCCCOc1cccc(O)c1C(O)=O; O=C(O)c1c(O)
    cccc1OCCCCCCCCCCCCCC    		 2-hydroxy-6-(tetradecyloxy)benzoic acid;
    BPH-981
    22491
    HJY    		 0 C10 H12 I N O2 InChI=1S/C10H12INO2/c1-12
    -9(10(13)14)6-7-2-4-8(11)
    5-3-7/h2-5,9,12H,6H2,1H3,
    (H,13,14)/t9-/m1/s1;
    CAHSXUAIDOEVFH-SECBINFHSA-N    		 CNC(Cc1ccc(cc1)I)C(=O)O; CNC(Cc1ccc(I)cc
    1)C(O)=O; CN[C@H](Cc1ccc(cc1)I)C(=O)O; C
    N[CH](Cc1ccc(I)cc1)C(O)=O; CN[C@H](Cc1cc
    c(I)cc1)C(O)=O    		 4-iodo-N-methyl-D-phenylalanine
    22492
    HJZ
    CHEMBL1210212    		 2 C24 H24 O2 S InChI=1S/C24H24O2S/c1-16-
    11-13-17(14-12-16)19-9-5-
    6-10-20(19)21-15-22(27-23
    (21)24(25)26)18-7-3-2-4-8
    -18/h2-10,15-17H,11-14H2,
    1H3,(H,25,26)/t16-,17-;
    XAWPFEPCAOCGHU-QAQDUYKDSA-N    		 C[C@H]1CC[C@@H](CC1)c2ccccc2c3cc(sc3C(O)
    =O)c4ccccc4; C[CH]1CC[CH](CC1)c2ccccc2c3
    cc(sc3C(O)=O)c4ccccc4; O=C(O)c3sc(cc3c1c
    (cccc1)C2CCC(C)CC2)c4ccccc4; CC1CCC(CC1)
    c2ccccc2c3cc(sc3C(=O)O)c4ccccc4    		 3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid
    22493
    HK0
    ZINC000071788612    		 1 C26 H26 N4 O6 InChI=1S/C26H26N4O6/c1-34
    -24-16-18(6-8-22(24)30(32
    )33)17-5-7-19-21(15-17)27
    -25-20(28-26(19)31)3-2-4-
    23(25)36-14-11-29-9-12-35
    -13-10-29/h2-8,15-16,27H,
    9-14H2,1H3,(H,28,31);
    FNAOLRABVJJTRC-UHFFFAOYSA-N    		 COc1cc(ccc1[N+](=O)[O-])c2ccc3c(c2)Nc4c(
    cccc4OCCN5CCOCC5)NC3=O; COc1cc(ccc1[N+](
    [O-])=O)c2ccc3C(=O)Nc4cccc(OCCN5CCOCC5)c
    4Nc3c2; [O-][N+](=O)c1ccc(cc1OC)c4ccc5C(
    =O)Nc3cccc(OCCN2CCOCC2)c3Nc5c4    		 3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
    22494
    HK1
    CHEMBL401274
    ZINC000028954263    		 1 C18 H16 N2 O3 InChI=1S/C18H16N2O3/c1-22
    -15-8-11-7-14-17(10-3-5-1
    2(21)6-4-10)19-20-18(14)1
    3(11)9-16(15)23-2/h3-6,8-
    9,21H,7H2,1-2H3,(H,19,20);
    YXCSLEHSWRLDHG-UHFFFAOYSA-N    		 COc1cc2c(cc1OC)-c3c(c([nH]n3)c4ccc(cc4)O
    )C2; COc1cc2Cc3c([nH]nc3c2cc1OC)c4ccc(O)
    cc4; Oc1ccc(cc1)c2c4c(nn2)c3cc(OC)c(OC)c
    c3C4    		 4-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)phenol
    22495
    HK2    		 2 C24 H28 N3 O6 InChI=1S/C24H28N3O6/c28-2
    0-19(21(29)23(31)24(32)22
    (20)30)14-27-13-17(25-26-
    27)7-4-12-33-18-10-8-16(9
    -11-18)15-5-2-1-3-6-15/h1
    -3,5-6,8-11,13,19-24,28-3
    0,32H,4,7,12,14H2/q-1/t19
    -,20-,21-,22+,23+,24-/m1/
    s1;
    IXNAMNDUIMARJW-WVYLNQBTSA-N    		 O[CH]1[CH](O)[CH]([O-])[CH](O)[CH](Cn2cc
    (CCCOc3ccc(cc3)c4ccccc4)nn2)[CH]1O; c1cc
    c(cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4[C@H]([C
    @@H](C([C@H]([C@@H]4O)[O-])O)O)O; c1ccc(
    cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4C(C(C(C(C4
    O)[O-])O)O)O; O[C@@H]1[C@@H](O)[C@@H]([O
    -])[C@H](O)[C@H](Cn2cc(CCCOc3ccc(cc3)c4c
    cccc4)nn2)[C@H]1O    		 (1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate
    22496
    HK3
    ZINC000095921303    		 1 C24 H18 N2 O3 InChI=1S/C24H18N2O3/c1-28
    -21-12-17-11-20-23(25-26-
    24(20)19(17)13-22(21)29-2
    )16-5-3-14(4-6-16)15-7-9-
    18(27)10-8-15/h3-13,27H,1
    -2H3;
    XYLHIQKMKPVWAM-UHFFFAOYSA-N    		 COC1=CC2=CC3=C(N=NC3=C2C=C1OC)c4ccc(cc4)
    c5ccc(cc5)O; COC1=CC2=CC3=C(N=NC3=C2C=C1
    OC)c4ccc(cc4)c5ccc(O)cc5; Oc1ccc(cc1)c5c
    cc(C=3N=NC4=C2C(C=C(OC)C(OC)=C2)=CC=34)c
    c5    		 4'-(6,7-dimethoxyindeno[1,2-c]pyrazol-3-yl)biphenyl-4-ol
    22497
    HK4
    CHEMBL248396
    ZINC000028954390    		 1 C21 H18 N2 O4 InChI=1S/C21H18N2O4/c1-25
    -18-8-12(5-7-17(18)24)4-6
    -16-15-9-13-10-19(26-2)20
    (27-3)11-14(13)21(15)23-2
    2-16/h5,7-8,10-11,24H,9H2
    ,1-3H3,(H,22,23);
    MPWLZTAOZDBWMH-UHFFFAOYSA-N    		 COc1cc(ccc1O)C#Cc2c3c(n[nH]2)-c4cc(c(cc4
    C3)OC)OC; COc1cc(ccc1O)C#Cc2[nH]nc3c2Cc4
    cc(OC)c(OC)cc34; Oc4ccc(C#Cc1c3c(nn1)c2c
    c(OC)c(OC)cc2C3)cc4OC    		 4-[(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethynyl]-2-methoxyphenol
    22498
    HK5
    CHEMBL247396
    ZINC000028954504    		 1 C22 H17 N5 O InChI=1S/C22H17N5O/c1-28-
    20-10-18-16(8-17(20)12-27
    -7-6-24-13-27)9-19-21(25-
    26-22(18)19)15-4-2-14(11-
    23)3-5-15/h2-8,10,13H,9,1
    2H2,1H3,(H,25,26);
    XEPCYHKWASJTHM-UHFFFAOYSA-N    		 COc1cc2c(Cc3c([nH]nc23)c4ccc(cc4)C#N)cc1
    Cn5ccnc5; COc1cc-2c(cc1Cn3ccnc3)Cc4c2n[n
    H]c4c5ccc(cc5)C#N; N#Cc1ccc(cc1)c2c4c(nn
    2)c3cc(OC)c(cc3C4)Cn5ccnc5    		 4-[6-(1H-imidazol-1-ylmethyl)-7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzonitrile
    22499
    HK6
    CHEMBL396034
    ZINC000002387146    		 1 C13 H9 Cl N2 O InChI=1S/C13H9ClN2O/c14-8
    -5-6-11-12(7-8)16-13(17)9
    -3-1-2-4-10(9)15-11/h1-7,
    15H,(H,16,17);
    YVWNDABPZGGQFE-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)Nc3cc(ccc3N2)Cl; Clc3cc1
    c(Nc2c(C(=O)N1)cccc2)cc3; Clc1ccc2Nc3ccc
    cc3C(=O)Nc2c1    		 8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
    22500
    HK7
    CHEMBL563187
    ZINC000043068878    		 1 C20 H15 N3 O2 InChI=1S/C20H15N3O2/c21-1
    9(24)14-6-2-1-5-13(14)12-
    9-10-15-18(11-12)22-16-7-
    3-4-8-17(16)23-20(15)25/h
    1-11,22H,(H2,21,24)(H,23,
    25);
    XLSKYJYTEGNOBA-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccc3c(c2)Nc4ccccc4NC3=O)C(=
    O)N; O=C(N)c1ccccc1c4cc3Nc2c(cccc2)NC(=O
    )c3cc4; NC(=O)c1ccccc1c2ccc3C(=O)Nc4cccc
    c4Nc3c2    		 2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzamide
    22501
    HK8
    ZINC000071788611    		 1 C15 H11 Cl N2 O3 InChI=1S/C15H11ClN2O3/c16
    -9-2-3-10-12(7-9)17-11-4-
    1-8(6-14(19)20)5-13(11)18
    -15(10)21/h1-5,7,17H,6H2,
    (H,18,21)(H,19,20);
    MFBFXFHWNXYFCJ-UHFFFAOYSA-N    		 c1cc2c(cc1CC(=O)O)NC(=O)c3ccc(cc3N2)Cl;
    O=C(O)Cc3cc1c(Nc2c(C(=O)N1)ccc(Cl)c2)cc3
    ; OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1    		 (3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid
    22502
    HK9
    CHEMBL552355
    ZINC000038794061    		 1 C21 H16 N2 O4 InChI=1S/C21H16N2O4/c1-27
    -19-11-13(7-9-15(19)21(25
    )26)12-6-8-14-18(10-12)22
    -16-4-2-3-5-17(16)23-20(1
    4)24/h2-11,22H,1H3,(H,23,
    24)(H,25,26);
    OEIBPYXEHRSJOU-UHFFFAOYSA-N    		 COc1cc(ccc1C(=O)O)c2ccc3c(c2)Nc4ccccc4NC
    3=O; O=C(O)c1ccc(cc1OC)c4cc3Nc2c(cccc2)N
    C(=O)c3cc4; COc1cc(ccc1C(O)=O)c2ccc3C(=O
    )Nc4ccccc4Nc3c2    		 2-methoxy-4-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-3-yl)benzoic acid
    22503
    HKA
    CHEMBL392872
    ZINC000028871023    		 2 C14 H12 O4 InChI=1S/C14H12O4/c1-17-1
    3-9-10(14(15)16)7-8-12(13
    )18-11-5-3-2-4-6-11/h2-9H
    ,1H3,(H,15,16);
    BHLHNTNYVDUKFV-UHFFFAOYSA-N    		 COc1cc(ccc1Oc2ccccc2)C(O)=O; COc1cc(ccc1
    Oc2ccccc2)C(=O)O; O=C(O)c2cc(OC)c(Oc1ccc
    cc1)cc2    		 3-METHOXY-4-PHENOXYBENZOIC ACID
    22504
    HKB
    CHEMBL5274803    		 1 C22 H18 N2 O6 S InChI=1S/C22H18N2O6S/c1-2
    4(2)12-7-9-13(10-8-12)31(
    29,30)23-17-11-16-18(22(2
    8)21(17)27)20(26)15-6-4-3
    -5-14(15)19(16)25/h3-11,2
    3,27-28H,1-2H3;
    CJPMCWRDXYBEBQ-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4c
    cccc4C(=O)c3c(O)c2O; CN(C)c1ccc(cc1)S(=O
    )(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O    		 ~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-(dimethylamino)benzenesulfonamide
    22505
    HKC
    CHEMBL245605
    ZINC000028954373    		 1 C19 H16 N6 O2 InChI=1S/C19H16N6O2/c1-26
    -15-8-12-7-14-17(20-21-18
    (14)13(12)9-16(15)27-2)10
    -3-5-11(6-4-10)19-22-24-2
    5-23-19/h3-6,8-9H,7H2,1-2
    H3,(H,20,21)(H,22,23,24,2
    5);
    NDAAHSGATZAMOW-UHFFFAOYSA-N    		 COc1cc2c(cc1OC)-c3c(c(n[nH]3)c4ccc(cc4)c
    5[nH]nnn5)C2; n1nnnc1c5ccc(c4nnc3c2cc(OC
    )c(OC)cc2Cc34)cc5; COc1cc2Cc3c([nH]nc3c4
    ccc(cc4)c5[nH]nnn5)c2cc1OC    		 6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole
    22506
    HKD
    CHEMBL4167809    		 1 C9 H8 O5 InChI=1S/C9H8O5/c1-4-2-6(
    10)8(12)7(11)3-5(4)9(13)1
    4/h2-3H,1H3,(H,13,14)(H2,
    10,11,12);
    KEEYDIDBXUKLPH-UHFFFAOYSA-N    		 CC1=C(C=C(O)C(=O)C(=C1)O)C(O)=O; OC(=O)C
    =1C=C(O)C(=O)C(=CC=1C)O; CC1=C(C=C(C(=O)
    C(=C1)O)O)C(=O)O    		 4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
    22507
    HKE
    CHEMBL4440185    		 1 C17 H17 Cl2 N O4 InChI=1S/C17H17Cl2NO4/c1-
    10(2)24-17(22)11(3)20(16(
    21)14-8-5-9-23-14)15-12(1
    8)6-4-7-13(15)19/h4-11H,1
    -3H3/t11-/m0/s1;
    QVXCXYZAVANRBK-NSHDSACASA-N    		 CC(C)OC(=O)[C@H](C)N(C(=O)c1occc1)c2c(Cl
    )cccc2Cl; CC(C)OC(=O)C(C)N(c1c(cccc1Cl)C
    l)C(=O)c2ccco2; C[C@@H](C(=O)OC(C)C)N(c1
    c(cccc1Cl)Cl)C(=O)c2ccco2; CC(C)OC(=O)[C
    H](C)N(C(=O)c1occc1)c2c(Cl)cccc2Cl    		 propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate
    22508
    HKG
    CHEMBL4644628    		 1 C25 H25 N7 O2 S2 InChI=1S/C25H25N7O2S2/c1-
    16-20(6-5-11-26-16)34-21-
    14-19(35-22-7-3-4-10-27-2
    2)15-28-24(21)30-25-29-23
    (31-36-25)18-8-12-32(13-9
    -18)17(2)33/h3-7,10-11,14
    -15,18H,8-9,12-13H2,1-2H3
    ,(H,28,29,30,31);
    WITGITFYEMHCEZ-UHFFFAOYSA-N    		 c4(nc(Nc1ncc(cc1Oc2c(nccc2)C)Sc3ccccn3)s
    n4)C5CCN(CC5)C(C)=O; CC(=O)N1CCC(CC1)c2n
    sc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2; Cc
    1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C
    (=O)C)Sc5ccccn5    		 1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1 -yl}ethan-1-one;
    AR453588
    22509
    HKH    		 1 C23 H27 F N2 O4 S InChI=1S/C23H27FN2O4S/c1-
    13(2)10-17(23(29)26-11-16
    (24)21-20(26)18(27)12-30-
    21)25-22(28)15-7-5-14(6-8
    -15)19-4-3-9-31-19/h3-9,1
    3,16-18,20-21,27H,10-12H2
    ,1-2H3,(H,25,28)/t16-,17-
    ,18-,20+,21+/m0/s1;
    PPPDNJKXIHLWJW-DSVUQQCSSA-N    		 CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)F)NC(=O)c3
    ccc(cc3)c4cccs4; CC(C)C[CH](NC(=O)c1ccc(
    cc1)c2sccc2)C(=O)N3C[CH](F)[CH]4OC[CH](O
    )[CH]34; CC(C)C[C@H](NC(=O)c1ccc(cc1)c2s
    ccc2)C(=O)N3C[C@H](F)[C@H]4OC[C@H](O)[C@
    @H]34; CC(C)C[C@@H](C(=O)N1C[C@@H]([C@@H
    ]2[C@H]1[C@H](CO2)O)F)NC(=O)c3ccc(cc3)c4
    cccs4    		 ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide
    22510
    HKI
    ZINC000044361739    		 3 C30 H31 Cl N6 O3 InChI=1S/C30H31ClN6O3/c1-
    4-39-28-16-25-23(15-26(28
    )36-29(38)9-7-13-37(2)3)3
    0(20(17-32)18-34-25)35-21
    -10-11-27(24(31)14-21)40-
    19-22-8-5-6-12-33-22/h5-6
    ,8,10-12,14-16,18H,4,7,9,
    13,19H2,1-3H3,(H,34,35)(H
    ,36,38);
    MIURWHKJMYMLCP-UHFFFAOYSA-N    		 CCOc1cc2c(cc1NC(=O)CCCN(C)C)c(c(cn2)C#N)
    Nc3ccc(c(c3)Cl)OCc4ccccn4; CCOc1cc2ncc(C
    #N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=
    O)CCCN(C)C; O=C(Nc4cc1c(ncc(C#N)c1Nc3ccc
    (OCc2ncccc2)c(Cl)c3)cc4OCC)CCCN(C)C    		 N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide;
    Neratinib (HKI-272), bound form
    22511
    HKJ
    CHEMBL4516124    		 1 C21 H21 F N6 O3 S InChI=1S/C21H21FN6O3S/c1-
    12-7-20(27-26-12)28-9-18(
    32(29,30)15-10-31-11-15)1
    6-4-6-19(25-21(16)28)24-1
    3(2)17-5-3-14(22)8-23-17/
    h3-9,13,15H,10-11H2,1-2H3
    ,(H,24,25)(H,26,27)/t13-/
    m0/s1;
    NNWRFTLSEJKLQI-ZDUSSCGKSA-N    		 Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)NC(C)c4ccc(
    cn4)F)S(=O)(=O)C5COC5; C[CH](Nc1ccc2c(n1
    )n(cc2[S](=O)(=O)C3COC3)c4cc(C)[nH]n4)c5
    ccc(F)cn5; C[C@H](Nc1ccc2c(n1)n(cc2[S](=
    O)(=O)C3COC3)c4cc(C)[nH]n4)c5ccc(F)cn5;
    Cc1cc(n[nH]1)n2cc(c3c2nc(cc3)N[C@@H](C)c
    4ccc(cn4)F)S(=O)(=O)C5COC5; c2(NC(c1ccc(
    cn1)F)C)ccc3c(n2)n(cc3S(C4COC4)(=O)=O)c5
    cc(C)nn5    		 N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
    22512
    HKK
    CHEMBL4476588    		 1 C11 H13 Cl N2 O3 S InChI=1S/C11H13ClN2O3S/c1
    -18(15,16)14-10-6-9(7-13-
    11(10)12)8-2-4-17-5-3-8/h
    2,6-7,14H,3-5H2,1H3;
    PGVPPOVJVOILFT-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2; C[S](=
    O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2    		 ~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide
    22513
    HKL    		 3 C34 H34 Fe N4 O3 InChI=1S/C34H35N4O3.Fe/c1
    -8-20-16(3)24-13-26-18(5)
    22(10-11-31(40)41-7)33(37
    -26)23-12-30(39)32-19(6)2
    7(38-34(23)32)15-29-21(9-
    2)17(4)25(36-29)14-28(20)
    35-24;/h8,13-15,18,22H,1,
    9-12H2,2-7H3,(H-,35,36,37
    ,38,39);/q-1;+2/p-1/t18-,
    22-;/m0./s1;
    IHBXBEKUKOKKKZ-COBSGTNCSA-M    		 CCC1=C(C2=Cc3c(c(c4n3[Fe]56[N]2=C1C=C7N5
    C8=C(CC(=O)C8=C7C)C9=[N]6C(=C4)[C@H]([C@
    @H]9CCC(=O)OC)C)C)C=C)C; CCC1=C(C2=Cc3c(
    c(c4n3[Fe]56[N]2=C1C=C7N5C8=C(CC(=O)C8=C
    7C)C9=[N]6C(=C4)C(C9CCC(=O)OC)C)C)C=C)C;
    CCC1=C(C)C2=Cc3n4[Fe][N@@]5C(=CC1=N2)C(
    =C6C(=O)CC(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@
    H](C)[C@@H]7CCC(=O)OC)C; CCC1=C(C)C2=Cc3
    n4[Fe][N]5C(=CC1=N2)C(=C6C(=O)CC(=C56)C7
    =NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OC)
    C    		 Fe(III) pyropheophorbide-a methyl ester
    22514
    HKM
    CHEMBL4648916    		 1 C16 H12 N4 O S InChI=1S/C16H12N4OS/c1-11
    -10-22-16(19-11)20-15-14(
    7-4-8-18-15)21-13-6-3-2-5
    -12(13)9-17/h2-8,10H,1H3,
    (H,18,19,20);
    KPJJEXKLZAXHEE-UHFFFAOYSA-N    		 Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1; Cc1csc(
    n1)Nc2c(cccn2)Oc3ccccc3C#N; c1cc(c(C#N)c
    c1)Oc2cccnc2Nc3nc(C)cs3    		 2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile
    22515
    HKN
    CHEMBL4435246    		 1 C22 H24 N4 O4 S InChI=1S/C22H24N4O4S/c1-1
    6-24-21(15-26(16)14-17-6-
    4-3-5-7-17)31(27,28)25-20
    -12-19(13-23-22(20)29-2)1
    8-8-10-30-11-9-18/h3-8,12
    -13,15,25H,9-11,14H2,1-2H
    3;
    HEYCQGPIBKDOSR-UHFFFAOYSA-N    		 Cc1nc(cn1Cc2ccccc2)S(=O)(=O)Nc3cc(cnc3OC
    )C4=CCOCC4; COc1ncc(cc1N[S](=O)(=O)c2cn(
    Cc3ccccc3)c(C)n2)C4=CCOCC4    		 ~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide
    22516
    HKO    		 0 C24 H40 N6 O9 S InChI=1S/C24H40N6O9S/c1-2
    8-21-18(32)23(37-16-8-24(
    16,21)33)39-20-15(30-40(3
    4,35)12-3-2-6-29-10-12)7-
    14(27)19(17(20)31)38-22-1
    3(26)5-4-11(9-25)36-22/h2
    -3,6,10-11,13-23,28,30-33
    H,4-5,7-9,25-27H2,1H3/t11
    -,13+,14+,15+,16-,17+,18-
    ,19-,20+,21-,22+,23+,24-/
    m0/s1;
    PLNNWXHFRHQFIG-QUYPYEIISA-N    		 CN[CH]1[CH](O)[CH](O[CH]2C[C]12O)O[CH]3[
    CH](C[CH](N)[CH](O[CH]4O[CH](CN)CC[CH]4N
    )[CH]3O)N[S](=O)(=O)c5cccnc5; CN[C@H]1[C
    @H](O)[C@H](O[C@H]2C[C@@]12O)O[C@@H]3[C@
    @H](C[C@@H](N)[C@H](O[C@H]4O[C@H](CN)CC[
    C@H]4N)[C@H]3O)N[S](=O)(=O)c5cccnc5; CNC
    1C(C(OC2C1(C2)O)OC3C(CC(C(C3O)OC4C(CCC(O
    4)CN)N)N)NS(=O)(=O)c5cccnc5)O; CN[C@H]1[
    C@@H]([C@H](OC2[C@]1(C2)O)O[C@@H]3[C@@H]
    (C[C@H]([C@@H]([C@H]3O)O[C@@H]4[C@@H](CC
    [C@H](O4)CN)N)N)NS(=O)(=O)c5cccnc5)O    		 N-[(1R,2R,3R,4S,5R)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[[(3S,4S,5S,6R)-5-(methylamino)-4,6-bis(oxidanyl)-2-oxabicyclo[4.1.0]heptan-3-yl]oxy]-3-oxidanyl-cyclohexyl]pyridine-3-sulfonamide
    22517
    HKP
    CHEMBL5271804    		 1 C24 H29 Cl2 N5 O2 InChI=1S/C24H29Cl2N5O2/c1
    -30-20-13-27-24(28-15-11-
    17(25)21(32)18(26)12-15)2
    9-22(20)31(16-8-4-5-9-16)
    19(23(30)33)10-14-6-2-3-7
    -14/h11-14,16,19,32H,2-10
    H2,1H3,(H,27,28,29)/t19-/
    m1/s1;
    AEZJZTFWCDAUDF-LJQANCHMSA-N    		 CN1c2cnc(nc2N([C@@H](C1=O)CC3CCCC3)C4CCC
    C4)Nc5cc(c(c(c5)Cl)O)Cl; CN1C(=O)[C@@H](
    CC2CCCC2)N(C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(C
    l)c5)ncc14; c42c(N(C(C(CC1CCCC1)N2C3CCCC
    3)=O)C)cnc(n4)Nc5cc(Cl)c(c(c5)Cl)O; CN1c
    2cnc(nc2N(C(C1=O)CC3CCCC3)C4CCCC4)Nc5cc(
    c(c(c5)Cl)O)Cl; CN1C(=O)[CH](CC2CCCC2)N(
    C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(Cl)c5)ncc14    		 (7R)-8-cyclopentyl-7-(cyclopentylmethyl)-2-[(3,5-dichloro-4-hydroxyphenyl)amino]-5-methyl-7,8-dihydropteridin-6(5H)-one
    22518
    HKQ
    CHEMBL4555426    		 1 C17 H13 Cl N2 O2 S InChI=1S/C17H13ClN2O2S/c1
    8-17-16(20-23(21,22)15-9-
    5-2-6-10-15)11-14(12-19-1
    7)13-7-3-1-4-8-13/h1-12,2
    0H;
    BKSZOJANUXVKCU-UHFFFAOYSA-N    		 Clc1ncc(cc1N[S](=O)(=O)c2ccccc2)c3ccccc3
    ; c1ccc(cc1)c2cc(c(nc2)Cl)NS(=O)(=O)c3cc
    ccc3    		 ~{N}-(2-chloranyl-5-phenyl-pyridin-3-yl)benzenesulfonamide
    22519
    HKR
    CHEMBL5193996
    ZINC000069900567    		 2 C7 H10 N2 O2 InChI=1S/C7H10N2O2/c1-2-4
    -9-5-3-8-6(9)7(10)11/h3,5
    H,2,4H2,1H3,(H,10,11);
    UYQIJWNHWBWSBU-UHFFFAOYSA-N    		 CCCn1ccnc1C(=O)O; CCCn1ccnc1C(O)=O 1-propylimidazole-2-carboxylic acid
    22520
    HKS
    ZINC000005783976    		 1 C12 H16 N2 O6 S InChI=1S/C12H16N2O6S/c13-
    6(11(17)18)1-5-2-8(15)10(
    16)9(3-5)21-4-7(14)12(19)
    20/h2-3,6-7,15-16H,1,4,13
    -14H2,(H,17,18)(H,19,20)/
    t6-,7+/m0/s1;
    SXISMOAILJWTID-NKWVEPMBSA-N    		 c1c(cc(c(c1O)O)SCC(C(=O)O)N)CC(C(=O)O)N;
    N[CH](CSc1cc(C[CH](N)C(O)=O)cc(O)c1O)C(
    O)=O; N[C@H](CSc1cc(C[C@H](N)C(O)=O)cc(O
    )c1O)C(O)=O; C(O)(C(N)Cc1cc(SCC(N)C(O)=O
    )c(c(c1)O)O)=O; c1c(cc(c(c1O)O)SC[C@H](C
    (=O)O)N)C[C@@H](C(=O)O)N    		 3-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-5-hydroxy-L-tyrosine;
    5-cysteinyl-3,4-dihydroxyphenylalanine;
    5-Cys-DOPA
    22521
    HKT
    CHEMBL2079130
    DB11739
    ZINC000034842823    		 1 C17 H16 F N3 O2 S InChI=1S/C17H16FN3O2S/c1-
    19-10-13-9-17(15-6-2-3-7-
    16(15)18)21(12-13)24(22,2
    3)14-5-4-8-20-11-14/h2-9,
    11-12,19H,10H2,1H3;
    BFDBKMOZYNOTPK-UHFFFAOYSA-N    		 CNCc1cc(n(c1)S(=O)(=O)c2cccnc2)c3ccccc3F
    ; CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cc
    cnc3    		 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine;
    Vonoprazan
    22522
    HKU
    CHEMBL5188886
    ZINC000075852101    		 2 C7 H10 N2 O2 InChI=1S/C7H10N2O2/c1-5(2
    )9-4-3-8-6(9)7(10)11/h3-5
    H,1-2H3,(H,10,11);
    RZFBZKBGPJXOTM-UHFFFAOYSA-N    		 CC(C)n1ccnc1C(=O)O; CC(C)n1ccnc1C(O)=O 1-propan-2-ylimidazole-2-carboxylic acid
    22523
    HKV    		 1 C5 H6 O4 InChI=1S/C5H6O4/c6-3-4(7)
    1-2-5(8)9/h3H,1-2H2,(H,8,
    9);
    YHUFRVYVNKGICT-UHFFFAOYSA-N    		 C(CC(=O)O)C(=O)C=O; O=CC(=O)CCC(=O)O; OC
    (=O)CCC(=O)C=O    		 4,5-DIOXOPENTANOIC ACID
    22524
    HKW    		 3 C42 H55 N6 O5 InChI=1S/C42H54N6O5/c1-41
    (2)30-16-11-13-18-32(30)4
    6(5)36(41)20-8-6-9-21-37-
    42(3,4)31-17-12-14-19-33(
    31)48(37)23-15-7-10-22-38
    (51)43-25-28-26-47(45-44-
    28)27-29-34(49)24-35(50)4
    0(53)39(29)52/h6,8-9,11-1
    4,16-21,26,29,34-35,39-40
    ,49-50,52-53H,7,10,15,22-
    25,27H2,1-5H3/p+1/t29-,34
    -,35-,39+,40+/m0/s1;
    PERJBOWNRMIYFC-ZXMFRAEJSA-O    		 CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCC
    CC(=O)NCc4cn(C[CH]5[CH](O)C[CH](O)[CH](O
    )[CH]5O)nn4)c6ccccc6C3(C)C; CN1c2ccccc2C
    (C)(C)/C1=C\C=C\C=C\C3=[N+](CCCCCC(=O)NC
    c4cn(C[C@H]5[C@@H](O)C[C@H](O)[C@@H](O)[
    C@@H]5O)nn4)c6ccccc6C3(C)C; CC1(c2ccccc2
    [N+](=C1/C=C/C=C/C=C/3\C(c4ccccc4N3C)(C)
    C)CCCCCC(=O)NCc5cn(nn5)C[C@H]6[C@H](C[C@
    @H]([C@H]([C@@H]6O)O)O)O)C; CC1(c2ccccc2
    [N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C)C)CCC
    CCC(=O)NCc5cn(nn5)CC6C(CC(C(C6O)O)O)O)C    		 6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide
    22525
    HKX
    ZINC000584905773    		 4 C18 H17 Br N4 O4 S InChI=1S/C18H17BrN4O4S/c1
    -22(28(26,27)14-8-3-2-4-9
    -14)15-16(20)23(18(25)21-
    17(15)24)11-12-6-5-7-13(1
    9)10-12/h2-10H,11,20H2,1H
    3,(H,21,24,25);
    PEHHUNVSTKGHKH-UHFFFAOYSA-N    		 CN(C1=C(N(C(=O)NC1=O)Cc2cccc(c2)Br)N)S(=
    O)(=O)c3ccccc3; CN(C1=C(N)N(Cc2cccc(Br)c
    2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3; O=C1NC
    (=O)N(C(=C1N(C)S(=O)(c2ccccc2)=O)N)Cc3cc
    (ccc3)Br    		 N-[6-amino-1-(3-bromobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-N-methylbenzenesulfonamide
    22526
    HKY
    ZINC000016698348    		 2 C10 H11 N O2 InChI=1S/C10H11NO2/c12-10
    (13)8-1-2-9-6-11-4-3-7(9)
    5-8/h1-2,5,11H,3-4,6H2,(H
    ,12,13);
    QEMYLDYQDFRTRT-UHFFFAOYSA-N    		 OC(=O)c1ccc2CNCCc2c1; c1cc2c(cc1C(=O)O)C
    CNC2; O=C(O)c1ccc2c(c1)CCNC2    		 1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
    22527
    HKZ
    CHEMBL4554462    		 1 C21 H16 Cl2 N2 O InChI=1S/C21H16Cl2N2O/c1-
    14-18(13-15-7-3-2-4-8-15)
    24-21(19-11-6-12-26-19)25
    (14)20-16(22)9-5-10-17(20
    )23/h2-12H,13H2,1H3;
    YQPVLABIYDUDBN-UHFFFAOYSA-N    		 Cc1n(c(nc1Cc2ccccc2)c3occc3)c4c(Cl)cccc4
    Cl; Cc1c(nc(n1c2c(cccc2Cl)Cl)c3ccco3)Cc4
    ccccc4    		 1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole
    22528
    HL0
    CHEMBL8799
    ZINC000042764633    		 5 C14 H25 N O3 InChI=1S/C14H25NO3/c1-2-3
    -4-5-6-7-8-9-13(16)15-12-
    10-11-18-14(12)17/h12H,2-
    11H2,1H3,(H,15,16)/t12-/m
    0/s1;
    TZWZKDULKILUPV-LBPRGKRZSA-N    		 CCCCCCCCCC(=O)NC1CCOC1=O; O=C1OCCC1NC(=O
    )CCCCCCCCC; CCCCCCCCCC(=O)N[CH]1CCOC1=O;
    CCCCCCCCCC(=O)N[C@H]1CCOC1=O    		 N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide;
    N-decanoyl-L-homoserine lactone
    22529
    HL1
    CHEMBL3941804    		 2 C21 H18 F3 N O3 InChI=1S/C21H18F3NO3/c1-2
    6-19-5-10-3-4-18-12(11(10
    )8-20(19)27-2)7-17(25)21(
    28-18)13-6-15(23)16(24)9-
    14(13)22/h3-6,8-9,17,21H,
    7,25H2,1-2H3/t17-,21+/m0/
    s1;
    NXPAPTOHRVIGJL-LAUBAEHRSA-N    		 COc1cc2ccc3c(c2cc1OC)CC(C(O3)c4cc(c(cc4F
    )F)F)N; COc1cc2ccc3c(c2cc1OC)C[C@@H]([C@
    H](O3)c4cc(c(cc4F)F)F)N; COc1cc2ccc3O[CH
    ]([CH](N)Cc3c2cc1OC)c4cc(F)c(F)cc4F; COc
    1cc2ccc3O[C@@H]([C@@H](N)Cc3c2cc1OC)c4cc
    (F)c(F)cc4F    		 (2~{S},3~{R})-8,9-dimethoxy-3-[2,4,5-tris(fluoranyl)phenyl]-2,3-dihydro-1~{H}-benzo[f]chromen-2-amine
    22530
    HL2
    ZINC000001715387    		 0 C6 H13 N O3 InChI=1S/C6H13NO3/c1-3(2)
    5(8)4(7)6(9)10/h3-5,8H,7H
    2,1-2H3,(H,9,10)/t4-,5+/m
    0/s1;
    ZAYJDMWJYCTABM-CRCLSJGQSA-N    		 CC(C)[CH](O)[CH](N)C(O)=O; CC(C)[C@H]([C
    @@H](C(=O)O)N)O; CC(C)C(C(C(=O)O)N)O; CC
    (C)[C@@H](O)[C@H](N)C(O)=O; O=C(O)C(N)C(
    O)C(C)C    		 (2S,3R)-2-amino-3-hydroxy-4-methylpentanoic acid;
    BETA-HYDROXYLEUCINE
    22531
    HL3    		 2 C8 H12 N2 O2 InChI=1S/C8H12N2O2/c1-3-6
    (2)10-5-4-9-7(10)8(11)12/
    h4-6H,3H2,1-2H3,(H,11,12)
    /t6-/m1/s1;
    UXKUKTPAIPSEHC-ZCFIWIBFSA-N    		 CC[C@@H](C)n1ccnc1C(=O)O; CC[CH](C)n1ccn
    c1C(O)=O; CCC(C)n1ccnc1C(=O)O; CC[C@@H](
    C)n1ccnc1C(O)=O    		 1-[(2~{R})-butan-2-yl]imidazole-2-carboxylic acid
    22532
    HL4
    CHEMBL207316
    ZINC000004102230    		 11 C8 H13 N O3 InChI=1S/C8H13NO3/c1-2-3-
    7(10)9-6-4-5-12-8(6)11/h6
    H,2-5H2,1H3,(H,9,10)/t6-/
    m0/s1;
    VFFNZZXXTGXBOG-LURJTMIESA-N    		 CCCC(=O)N[C@H]1CCOC1=O; CCCC(=O)NC1CCOC1
    =O; O=C1OCCC1NC(=O)CCC; CCCC(=O)N[CH]1CC
    OC1=O    		 N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide;
    N-butyryl-L-homoserine lactone
    22533
    HL5    		 2 C6 H13 N O3 InChI=1S/C6H13NO3/c1-4(3-
    8)2-5(7)6(9)10/h4-5,8H,2-
    3,7H2,1H3,(H,9,10)/t4-,5+
    /m1/s1;
    SDCAQJCTUOFAKD-UHNVWZDZSA-N    		 C[CH](CO)C[CH](N)C(O)=O; C[C@@H](CO)C[C@
    H](N)C(O)=O; C[C@H](C[C@@H](C(=O)O)N)CO;
    CC(CC(C(=O)O)N)CO    		 (2S,4R)-5-hydroxyleucine
    22534
    HL6
    CHEMBL1615000
    ZINC000006655700    		 7 C10 H17 N O3 InChI=1S/C10H17NO3/c1-2-3
    -4-5-9(12)11-8-6-7-14-10(
    8)13/h8H,2-7H2,1H3,(H,11,
    12)/t8-/m0/s1;
    ZJFKKPDLNLCPNP-QMMMGPOBSA-N    		 CCCCCC(=O)NC1CCOC1=O; CCCCCC(=O)N[CH]1CC
    OC1=O; CCCCCC(=O)N[C@H]1CCOC1=O; O=C1OCC
    C1NC(=O)CCCCC    		 N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide;
    N-hexanoyl-L-homoserine lactone
    22535
    HL7
    CHEMBL4449381    		 1 C37 H47 N5 O4 S InChI=1S/C37H47N5O4S/c1-3
    8-36(43)46-35-9-5-8-34(35
    )37(26-40(2)25-28-6-3-4-7
    -33(28)37)29-16-20-41(21-
    17-29)22-27-23-42(24-27)3
    0-10-12-31(13-11-30)47(44
    ,45)32-14-18-39-19-15-32/
    h3-4,6-7,10-15,18-19,27,2
    9,34-35H,5,8-9,16-17,20-2
    6H2,1-2H3,(H,38,43)/t34-,
    35-,37-/m0/s1;
    RQQWEQZHCLJHSS-IWQNTTPNSA-N    		 O=C(NC)OC1CCCC1C6(C2CCN(CC2)CC3CN(C3)c5c
    cc(S(=O)(c4ccncc4)=O)cc5)CN(Cc7c6cccc7)C
    ; CNC(=O)O[CH]1CCC[CH]1[C]2(CN(C)Cc3cccc
    c23)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)[S](=O)
    (=O)c7ccncc7; CNC(=O)O[C@H]1CCC[C@@H]1[C
    @@]2(CN(C)Cc3ccccc23)C4CCN(CC4)CC5CN(C5)
    c6ccc(cc6)[S](=O)(=O)c7ccncc7; CNC(=O)OC
    1CCCC1C2(CN(Cc3c2cccc3)C)C4CCN(CC4)CC5CN
    (C5)c6ccc(cc6)S(=O)(=O)c7ccncc7; CNC(=O)
    O[C@H]1CCC[C@@H]1[C@@]2(CN(Cc3c2cccc3)C)
    C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)c7
    ccncc7    		 (1S,2R)-2-[(4S)-2-methyl-4-{1-[(1-{4-[(pyridin-4-yl)sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-yl]cyclopentyl methylcarbamate
    22536
    HL8
    CHEMBL4549748    		 2 C19 H13 Cl3 F3 N3 O3 InChI=1S/C19H13Cl3F3N3O3/
    c1-8-16(19(23,24)25)26-17
    (12-4-5-13(21)31-12)28(8)
    15-10(20)2-3-11(14(15)22)
    27-6-9(7-27)18(29)30/h2-5
    ,9H,6-7H2,1H3,(H,29,30);
    XHCGKVYORHHKEM-UHFFFAOYSA-N    		 Cc1n(c(nc1C(F)(F)F)c2oc(Cl)cc2)c3c(Cl)cc
    c(N4CC(C4)C(O)=O)c3Cl; Cc1c(nc(n1c2c(ccc
    (c2Cl)N3CC(C3)C(=O)O)Cl)c4ccc(o4)Cl)C(F)
    (F)F    		 1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid
    22537
    HL9    		 15 C20 H29 N5 O2 S InChI=1S/C20H29N5O2S/c26-
    18(4-2-1-3-17-19-16(13-28
    -17)23-20(27)24-19)22-14-
    7-11-25(12-8-14)15-5-9-21
    -10-6-15/h5-6,9-10,14,16-
    17,19H,1-4,7-8,11-13H2,(H
    ,22,26)(H2,23,24,27)/t16-
    ,17-,19-/m0/s1;
    GEHXEZPHNHPYOB-LNLFQRSKSA-N    		 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N
    C3CCN(CC3)c4ccncc4; c1cnccc1N2CCC(CC2)NC
    (=O)CCCCC3C4C(CS3)NC(=O)N4; O=C(CCCC[CH]
    1SC[CH]2NC(=O)N[CH]12)NC3CCN(CC3)c4ccncc
    4; c1cnccc1N2CCC(CC2)NC(=O)CCCC[C@H]3[C@
    @H]4[C@H](CS3)NC(=O)N4    		 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide
    22538
    HLA    		 1 C9 H14 O7 InChI=1S/C9H14O7/c1-9(8(1
    2)13)15-3-5-7(16-9)6(11)4
    (10)2-14-5/h4-7,10-11H,2-
    3H2,1H3,(H,12,13)/t4-,5+,
    6+,7-,9+/m0/s1;
    GZIKYMYHVAOMHR-SDBNBOCMSA-N    		 C[C@]1(OC[C@H]2OC[C@H](O)[C@@H](O)[C@H]2
    O1)C(O)=O; C[C]1(OC[CH]2OC[CH](O)[CH](O)
    [CH]2O1)C(O)=O; CC1(OCC2C(O1)C(C(CO2)O)O
    )C(=O)O; C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]
    ([C@H](CO2)O)O)C(=O)O; C12OC(C)(C(=O)O)O
    CC1OCC(C2O)O    		 1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol
    22539
    HLB    		 2 C45 H65 N4 O5 InChI=1S/C45H64N4O5/c1-44
    (2)32-21-13-15-23-35(32)4
    8(5)38(44)25-11-10-12-26-
    39-45(3,4)33-22-14-16-24-
    36(33)49(39)30-20-17-27-4
    0(51)47-29-19-9-7-6-8-18-
    28-46-34-31-37(50)42(53)4
    3(54)41(34)52/h10-16,21-2
    6,34,37,41-43,46,50,52-54
    H,6-9,17-20,27-31H2,1-5H3
    /p+1/t34-,37-,41+,42+,43+
    /m1/s1;
    QVZIJCUKVKFUJR-XDYJFVOXSA-O    		 CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCC
    C(=O)NCCCCCCCCN[C@@H]4C[C@@H](O)[C@H](O)
    [C@@H](O)[C@H]4O)c5ccccc5C3(C)C; CC1(c2c
    cccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C)
    C)CCCCC(=O)NCCCCCCCCN[C@@H]5C[C@H]([C@@H
    ]([C@H]([C@H]5O)O)O)O)C; CN1c2ccccc2C(C)
    (C)C1=CC=CC=CC3=[N+](CCCCC(=O)NCCCCCCCCN
    [CH]4C[CH](O)[CH](O)[CH](O)[CH]4O)c5cccc
    c5C3(C)C; CC1(c2ccccc2[N+](=C1C=CC=CC=C3
    C(c4ccccc4N3C)(C)C)CCCCC(=O)NCCCCCCCCNC5
    CC(C(C(C5O)O)O)O)C    		 5-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[8-[[(1~{R},2~{S},3~{S},4~{S},5~{R})-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octyl]pentanamide
    22540
    HLC
    CHEMBL1615001
    ZINC000064746265    		 4 C14 H16 Cl N O4 InChI=1S/C14H16ClNO4/c15-
    10-3-5-11(6-4-10)19-8-1-2
    -13(17)16-12-7-9-20-14(12
    )18/h3-6,12H,1-2,7-9H2,(H
    ,16,17)/t12-/m0/s1;
    BKVYYPQMGSVOHB-LBPRGKRZSA-N    		 c1cc(ccc1OCCCC(=O)N[C@H]2CCOC2=O)Cl; Clc
    1ccc(OCCCC(=O)N[C@H]2CCOC2=O)cc1; O=C2OC
    CC2NC(=O)CCCOc1ccc(Cl)cc1; c1cc(ccc1OCCC
    C(=O)NC2CCOC2=O)Cl; Clc1ccc(OCCCC(=O)N[C
    H]2CCOC2=O)cc1    		 4-(4-chlorophenoxy)-N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide
    22541
    HLD
    ZINC000000125011    		 3 C7 H4 O6 InChI=1S/C7H4O6/c8-3-1-4(
    6(9)10)13-5(2-3)7(11)12/h
    1-2H,(H,9,10)(H,11,12);
    PBAYDYUZOSNJGU-UHFFFAOYSA-N    		 C1=C(OC(=CC1=O)C(=O)O)C(=O)O; OC(=O)C1=C
    C(=O)C=C(O1)C(O)=O; O=C1C=C(OC(C(=O)O)=C
    1)C(=O)O    		 4-oxo-4H-pyran-2,6-dicarboxylic acid
    22542
    HLE
    DB07900
    ZINC000006706634    		 2 C8 H15 N O4 InChI=1S/C8H15NO4/c1-5(2)
    3-6(4-10)7(11)8(12)9-13/h
    4-7,11,13H,3H2,1-2H3,(H,9
    ,12)/t6-,7-/m0/s1;
    YVDHZNIQWHUORH-BQBZGAKWSA-N    		 CC(C)CC(C=O)C(C(=O)NO)O; CC(C)C[C@@H](C=
    O)[C@@H](C(=O)NO)O; O=C(NO)C(O)C(C=O)CC(
    C)C; CC(C)C[CH](C=O)[CH](O)C(=O)NO; CC(C
    )C[C@@H](C=O)[C@H](O)C(=O)NO    		 3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC ACID HYDROXYAMIDE
    22543
    HLF
    CHEMBL5200807    		 1 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c1-2-3
    -5-10-6-4-9-7(10)8(11)12/
    h2,4,6H,1,3,5H2,(H,11,12);
    CCCXBVCIZGOYTQ-UHFFFAOYSA-N    		 OC(=O)c1nccn1CCC=C; C=CCCn1ccnc1C(=O)O 1-but-3-enylimidazole-2-carboxylic acid
    22544
    HLG
    CHEMBL176800
    ZINC000001532698    		 1 C9 H21 N3 O InChI=1S/C9H21N3O/c1-9(13
    )12-8-4-7-11-6-3-2-5-10/h
    11H,2-8,10H2,1H3,(H,12,13
    );
    MQTAVJHICJWXBR-UHFFFAOYSA-N    		 CC(=O)NCCCNCCCCN; CC(NCCCNCCCCN)=O N-{3-[(4-aminobutyl)amino]propyl}acetamide
    22545
    HLH
    CHEMBL527817
    ZINC000048307275    		 1 C16 H21 N O InChI=1S/C16H21NO/c1-2-3-
    4-5-6-9-13-12-16(18)14-10
    -7-8-11-15(14)17-13/h7-8,
    10-12H,2-6,9H2,1H3,(H,17,
    18);
    UYRHHBXYXSYGHA-UHFFFAOYSA-N    		 CCCCCCCC1=CC(=O)c2ccccc2N1 2-heptyl-1~{H}-quinolin-4-one
    22546
    HLI
    CHEMBL2046916
    ZINC000084654997    		 1 C20 H19 Cl N5 O5 P InChI=1S/C20H19ClN5O5P/c1
    -22-20-24-17-16(19(27)25-
    20)26(10-11-31-14-6-4-13(
    21)5-7-14)18(23-17)12-2-8
    -15(9-3-12)32(28,29)30/h2
    -9H,10-11H2,1H3,(H2,28,29
    ,30)(H2,22,24,25,27);
    MCYZBWKMUOPJOU-UHFFFAOYSA-N    		 CNC1=Nc2c(n(c(n2)c3ccc(cc3)P(=O)(O)O)CCO
    c4ccc(cc4)Cl)C(=O)N1; CNC1=Nc2nc(n(CCOc3
    ccc(Cl)cc3)c2C(=O)N1)c4ccc(cc4)[P](O)(O)
    =O; O=P(O)(O)c1ccc(cc1)c3nc2N=C(NC(=O)c2
    n3CCOc4ccc(Cl)cc4)NC    		 (4-{7-[2-(4-chlorophenoxy)ethyl]-2-(methylamino)-6-oxo-6,7-dihydro-1H-purin-8-yl}phenyl)phosphonic acid
    22547
    HLJ    		 2 C25 H22 Cl2 F N5 O InChI=1S/C25H22Cl2FN5O/c1
    -15-20(4-6-23(28)31-15)18
    -9-17(14-33-8-7-32(2)25(3
    3)29)10-19(12-18)24(34)30
    -13-16-3-5-21(26)22(27)11
    -16/h3-12,29H,13-14H2,1-2
    H3,(H,30,34)/b29-25+;
    ZPVQIJIWGMKMQN-XLVZBRSZSA-N    		 Cc1c(ccc(n1)F)c2cc(cc(c2)C(=O)NCc3ccc(c(
    c3)Cl)Cl)CN4C=CN(C4=N)C; CN1C=CN(Cc2cc(c
    c(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c
    4)C1=N; [H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=
    O)NCc3ccc(c(c3)Cl)Cl)c4ccc(nc4C)F)C; N(C
    c1cc(c(cc1)Cl)Cl)C(=O)c4cc(c2c(C)nc(cc2)
    F)cc(CN3\C(=N)N(C)C=C3)c4    		 N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide
    22548
    HLK    		 2 C13 H11 F4 N3 InChI=1S/C13H11F4N3/c14-9
    -3-1-8(2-4-9)7-19-10-5-11
    (13(15,16)17)20-12(18)6-1
    0/h1-6H,7H2,(H3,18,19,20);
    NVURBNAAKDVJHE-UHFFFAOYSA-N    		 c1cc(ccc1CNc2cc(nc(c2)N)C(F)(F)F)F; Nc1c
    c(NCc2ccc(F)cc2)cc(n1)C(F)(F)F    		 ~{N}4-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine
    22549
    HLL
    CHEMBL5186837    		 1 C8 H9 N5 O2 InChI=1S/C8H9N5O2/c14-8(1
    5)7-9-1-3-12(7)5-6-13-4-2
    -10-11-13/h1-4H,5-6H2,(H,
    14,15);
    BICABFBIPKZSEC-UHFFFAOYSA-N    		 c1cn(c(n1)C(=O)O)CCn2ccnn2; OC(=O)c1nccn
    1CCn2ccnn2    		 1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid
    22550
    HLM    		 2 C19 H21 Cl N4 O InChI=1S/C19H21ClN4O/c1-1
    3(15-5-3-7-17(20)11-15)24
    -18(25)16-6-2-4-14(10-16)
    12-23-19-21-8-9-22-19/h2-
    7,10-11,13H,8-9,12H2,1H3,
    (H,24,25)(H2,21,22,23)/t1
    3-/m0/s1;
    ZHGJIKXLESXIHK-ZDUSSCGKSA-N    		 c2(cc(C(=O)NC(C)c1cccc(c1)Cl)ccc2)CNC3=N
    CCN3; C[CH](NC(=O)c1cccc(CNC2=NCCN2)c1)c
    3cccc(Cl)c3; C[C@@H](c1cccc(c1)Cl)NC(=O)
    c2cccc(c2)CNC3=NCCN3; C[C@H](NC(=O)c1ccc
    c(CNC2=NCCN2)c1)c3cccc(Cl)c3; CC(c1cccc(
    c1)Cl)NC(=O)c2cccc(c2)CNC3=NCCN3    		 N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide
    22551
    HLN
    ZINC000098208994    		 3 C16 H21 O3 P InChI=1S/C16H21O3P/c1-2-3
    -4-7-12-20(17,18)19-16-11
    -10-14-8-5-6-9-15(14)13-1
    6/h5-6,8-11,13H,2-4,7,12H
    2,1H3,(H,17,18);
    UBECMGZHZQOIIW-UHFFFAOYSA-N    		 CCCCCCP(=O)(O)Oc1ccc2ccccc2c1; CCCCCC[P]
    (O)(=O)Oc1ccc2ccccc2c1; O=P(O)(Oc2ccc1c(
    cccc1)c2)CCCCCC    		 hexyl(naphthalen-2-yloxy)phosphinic acid
    22552
    HLO
    CHEMBL1233344    		 7 C15 H17 N5 O4 InChI=1S/C15H15N5O4/c16-1
    5(21)13-2-4-19(5-3-13)10-
    24-11-20-6-1-12(8-17-22)7
    -14(20)9-18-23/h1-9H,10-1
    1H2,(H2-,16,21,22,23)/p+2;
    SODKCPHRJDOHMI-UHFFFAOYSA-P    		 c1c[n+](ccc1C(=O)N)COC[n+]2ccc(cc2\C=N\O
    )\C=N\O; c1c[n+](ccc1C(=O)N)COC[n+]2ccc(
    cc2C=NO)C=NO; NC(=O)c1cc[n+](COC[n+]2ccc
    (C=NO)cc2C=NO)cc1; NC(=O)c1cc[n+](COC[n+
    ]2ccc(\C=N\O)cc2\C=N\O)cc1; O=C(N)c1cc[n
    +](cc1)COC[n+]2ccc(cc2\C=N\O)\C=N\O    		 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM
    22553
    HLP
    CHEMBL5198324
    ZINC000034925786    		 2 C9 H8 N2 O3 InChI=1S/C9H8N2O3/c12-9(1
    3)8-2-1-7(14-8)5-11-4-3-1
    0-6-11/h1-4,6H,5H2,(H,12,
    13);
    NNJVURHBCVIUHK-UHFFFAOYSA-N    		 c1cc(oc1Cn2ccnc2)C(=O)O; OC(=O)c1oc(Cn2c
    cnc2)cc1; n1(cncc1)Cc2ccc(C(=O)O)o2    		 5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid
    22554
    HLQ
    CHEMBL5079116    		 1 C15 H15 F4 N3 InChI=1S/C15H15F4N3/c16-1
    1-5-3-10(4-6-11)2-1-7-21-
    12-8-13(15(17,18)19)22-14
    (20)9-12/h3-6,8-9H,1-2,7H
    2,(H3,20,21,22);
    AUZFKJZRALGBMB-UHFFFAOYSA-N    		 Nc1cc(NCCCc2ccc(F)cc2)cc(n1)C(F)(F)F; c1
    cc(ccc1CCCNc2cc(nc(c2)N)C(F)(F)F)F    		 ~{N}4-[3-(4-fluorophenyl)propyl]-6-(trifluoromethyl)pyridine-2,4-diamine
    22555
    HLR
    ZINC000000161908    		 11 C7 H6 N2 O InChI=1S/C7H6N2O/c8-7-5-3
    -1-2-4-6(5)10-9-7/h1-4H,(
    H2,8,9);
    NLMVYUBGWZWUGB-UHFFFAOYSA-N    		 Nc1noc2ccccc12; n2oc1ccccc1c2N; c1ccc2c(
    c1)c(no2)N    		 1,2-benzoxazol-3-amine
    22556
    HLS
    CHEMBL5172311    		 2 C20 H23 F N4 O3 InChI=1S/C20H23FN4O3/c1-2
    7-16-7-13(8-17(10-16)28-2
    )11-24-19(26)14-3-4-18(21
    )15(9-14)12-25-20-22-5-6-
    23-20/h3-4,7-10H,5-6,11-1
    2H2,1-2H3,(H,24,26)(H2,22
    ,23,25);
    VDAMWMOTTUWVPR-UHFFFAOYSA-N    		 N(C(=O)c1cc(c(F)cc1)CNC2=NCCN2)Cc3cc(cc(
    c3)OC)OC; COc1cc(cc(c1)OC)CNC(=O)c2ccc(c
    (c2)CNC3=NCCN3)F; COc1cc(CNC(=O)c2ccc(F)
    c(CNC3=NCCN3)c2)cc(OC)c1    		 3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
    22557
    HLT
    ZINC000008220828    		 14 C2 H Br Cl F3 InChI=1S/C2HBrClF3/c3-1(4
    )2(5,6)7/h1H/t1-/m0/s1;
    BCQZXOMGPXTTIC-SFOWXEAESA-N    		 [C@@H](C(F)(F)F)(Cl)Br; C(C(F)(F)F)(Cl)B
    r; BrC(Cl)C(F)(F)F; FC(F)(F)[C@H](Cl)Br;
    FC(F)(F)[CH](Cl)Br    		 2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE
    22558
    HLU
    DB02978
    ZINC000001715386    		 0 C6 H13 N O3 InChI=1S/C6H13NO3/c1-3(2)
    5(8)4(7)6(9)10/h3-5,8H,7H
    2,1-2H3,(H,9,10)/t4-,5-/m
    0/s1;
    ZAYJDMWJYCTABM-WHFBIAKZSA-N    		 CC(C)[CH](O)[CH](N)C(O)=O; CC(C)[C@@H]([
    C@@H](C(=O)O)N)O; CC(C)[C@H](O)[C@H](N)C
    (O)=O; CC(C)C(C(C(=O)O)N)O; O=C(O)C(N)C(
    O)C(C)C    		 BETA-HYDROXYLEUCINE
    22559
    HLV
    CHEMBL5272748
    ZINC000012360277    		 0 C14 H13 N O2 InChI=1S/C14H13NO2/c15-7-
    8-16-10-5-6-14-12(9-10)11
    -3-1-2-4-13(11)17-14/h1-6
    ,9H,7-8,15H2;
    LFVBNMSDBXKNRO-UHFFFAOYSA-N    		 c12cc(ccc1oc3c2cccc3)OCCN; c1ccc2c(c1)c3
    cc(ccc3o2)OCCN; NCCOc1ccc2oc3ccccc3c2c1    		 2-[(dibenzo[b,d]furan-2-yl)oxy]ethan-1-amine
    22560
    HLW
    CHEMBL3547108
    ZINC000263621135    		 4 C18 H20 Cl N5 InChI=1S/C18H20ClN5/c19-1
    6-5-1-3-15(13-16)4-2-8-20
    -9-6-17-7-10-22-18(23-17)
    24-12-11-21-14-24/h1,3,5,
    7,10-14,20H,2,4,6,8-9H2;
    VPDCBONBBAYCIG-UHFFFAOYSA-N    		 Clc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1; c1c
    c(cc(c1)Cl)CCCNCCc2ccnc(n2)n3ccnc3; Clc1
    cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3    		 3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine;
    N-2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL-3-(3-CHLOROPHENYL)PROPAN-1-AMINE
    22561
    HLX
    ZINC000001672985    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    3-4-6(8)7(9)10/h5-6H,3-4,
    8H2,1-2H3,(H,9,10)/t6-/m0
    /s1;
    FMUMEWVNYMUECA-LURJTMIESA-N    		 CC(C)CC[C@@H](C(=O)O)N; CC(C)CC[C@H](N)C
    (O)=O; CC(C)CC[CH](N)C(O)=O; O=C(O)C(N)C
    CC(C)C; CC(C)CCC(C(=O)O)N    		 5-methyl-L-norleucine
    22562
    HLY    		 0 C12 H22 N2 O6 InChI=1S/C12H22N2O6/c1-12
    (20,7-10(16)17)6-9(15)14-
    5-3-2-4-8(13)11(18)19/h8,
    20H,2-7,13H2,1H3,(H,14,15
    )(H,16,17)(H,18,19)/t8-,1
    2+/m0/s1;
    AIRHRYXMAJQOFD-QPUJVOFHSA-N    		 C[C@@](CC(=O)NCCCC[C@@H](C(=O)O)N)(CC(=O
    )O)O; C[C](O)(CC(O)=O)CC(=O)NCCCC[CH](N)
    C(O)=O; C[C@](O)(CC(O)=O)CC(=O)NCCCC[C@H
    ](N)C(O)=O; CC(CC(=O)NCCCCC(C(=O)O)N)(CC
    (=O)O)O    		 (3~{R})-5-[[(5~{S})-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]-3-methyl-3-oxidanyl-5-oxidanylidene-pentanoic acid
    22563
    HLZ
    CHEMBL276832
    DB01275
    ZINC000012360535    		 2 C8 H8 N4 InChI=1S/C8H8N4/c9-11-8-7
    -4-2-1-3-6(7)5-10-12-8/h1
    -5H,9H2,(H,11,12);
    RPTUSVTUFVMDQK-UHFFFAOYSA-N    		 NNc1nncc2ccccc12; n2nc(c1ccccc1c2)NN; c1
    ccc2c(c1)cnnc2NN    		 1-hydrazinophthalazine;
    Hydralazine;
    phthalazin-1-ylhydrazine
    22564
    HM0
    CHEMBL5181819    		 2 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c11-8(
    12)7-9-4-5-10(7)6-2-1-3-6
    /h4-6H,1-3H2,(H,11,12);
    NZCLFPVXVQMPNV-UHFFFAOYSA-N    		 c1cn(c(n1)C(=O)O)C2CCC2; OC(=O)c1nccn1C2
    CCC2    		 1-cyclobutylimidazole-2-carboxylic acid
    22565
    HM2
    CHEMBL472879
    DB07901
    ZINC000000108774    		 1 C18 H17 Cl N4 InChI=1S/C18H17ClN4/c1-13
    -16(19)18(21-12-10-14-7-3
    -2-4-8-14)23-17(22-13)15-
    9-5-6-11-20-15/h2-9,11H,1
    0,12H2,1H3,(H,21,22,23);
    HIUOABSWQSUEGK-UHFFFAOYSA-N    		 Clc1c(nc(nc1C)c2ncccc2)NCCc3ccccc3; Cc1n
    c(nc(NCCc2ccccc2)c1Cl)c3ccccn3; Cc1c(c(n
    c(n1)c2ccccn2)NCCc3ccccc3)Cl    		 5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE
    22566
    HM3
    CHEMBL1738813
    ZINC000004352706    		 2 C6 H6 Cl N O InChI=1S/C6H6ClNO/c7-5-1-
    2-8-6(3-5)4-9/h1-3,9H,4H2;
    UEAIOHHGRGSGGJ-UHFFFAOYSA-N    		 Clc1ccnc(c1)CO; OCc1cc(Cl)ccn1; c1cnc(cc
    1Cl)CO    		 (4-chloropyridin-2-yl)methanol;
    4-chloro-2-hydroxymethylpyridine
    22567
    HM4
    CHEMBL327579
    DB07902
    ZINC000013521832    		 1 C14 H16 N4 O3 S InChI=1S/C14H16N4O3S/c1-1
    4(2,3)21-13(20)17-9-5-4-6
    -15-10(9)11(19)18-12-16-7
    -8-22-12/h4-8H,1-3H3,(H,1
    7,20)(H,16,18,19);
    QBMYJIFXSXKPFS-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc2sccn2; O=
    C(c1ncccc1NC(=O)OC(C)(C)C)Nc2nccs2; CC(C
    )(C)OC(=O)Nc1cccnc1C(=O)Nc2nccs2    		 TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE
    22568
    HM5
    CHEMBL316308
    DB07903
    ZINC000013521848    		 1 C14 H16 N4 O2 S InChI=1S/C14H16N4O2S/c1-1
    4(2,3)12(20)17-9-5-4-6-15
    -10(9)11(19)18-13-16-7-8-
    21-13/h4-8H,1-3H3,(H,17,2
    0)(H,16,18,19);
    CAVCWRXFMNCBCM-UHFFFAOYSA-N    		 CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc2nccs2; CC(
    C)(C)C(=O)Nc1cccnc1C(=O)Nc2sccn2; O=C(c1
    ncccc1NC(=O)C(C)(C)C)Nc2nccs2    		 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE
    22569
    HM6
    ZINC000095920651    		 4 C10 H8 N4 O5 InChI=1S/C10H8N4O5/c15-4-
    5-3-14(13-12-5)6-1-7(9(16
    )17)11-8(2-6)10(18)19/h1-
    3,15H,4H2,(H,16,17)(H,18,
    19);
    JVQVNGYGRNAVBP-UHFFFAOYSA-N    		 O=C(O)c1nc(cc(c1)n2nnc(c2)CO)C(=O)O; c1c
    (cc(nc1C(=O)O)C(=O)O)n2cc(nn2)CO; OCc1cn
    (nn1)c2cc(nc(c2)C(O)=O)C(O)=O    		 4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid;
    HYDROXYMETHYLTRIAZOLE DIPICOLINIC ACID
    22570
    HM7
    ZINC000103544865    		 0 C8 H10 N2 O3 S2 InChI=1S/C8H10N2O3S2/c1-1
    5-3-2-4-6(11)10-7(12)5(9-
    4)8(13)14/h13-14H,2-3H2,1
    H3,(H,10,11,12)/b8-5-;
    NCFKEOIXWQTKQL-YVMONPNESA-N    		 CSCCC1=NC(=C(O)S)C(=O)N=C1O; O=C1N=C(O)C
    (=N\C1=C(/S)O)CCSC; CSCCC1=N/C(=C(/O)\S)
    /C(=O)N=C1O; CSCCC1=N\C(=C(O)/S)C(=O)N=C
    1O    		 3-methylthioethane-pyrazinedione
    22571
    HM8
    ZINC000098208996    		 0 C7 H10 N2 O7 S2 InChI=1S/C7H10N2O7S2/c1-2
    (16-18(12,13)14)3(8)5-9-4
    (7(11)17)6(10)15-5/h2-3,1
    0H,8H2,1H3,(H,11,17)(H,12
    ,13,14)/t2-,3+/m1/s1;
    ARRKNNQNBGDPEN-GBXIJSLDSA-N    		 S=C(O)c1nc(oc1O)C(N)C(OS(=O)(=O)O)C; CC(
    C(c1nc(c(o1)O)C(=S)O)N)OS(=O)(=O)O; C[CH
    ](O[S](O)(=O)=O)[CH](N)c1oc(O)c(n1)C(O)=
    S; C[C@@H](O[S](O)(=O)=O)[C@H](N)c1oc(O)
    c(n1)C(O)=S; C[C@H]([C@@H](c1nc(c(o1)O)C
    (=S)O)N)OS(=O)(=O)O    		 2-[(1S,2R)-1-amino-2-(sulfooxy)propyl]-5-hydroxy-1,3-oxazole-4-carbothioic O-acid
    22572
    HM9
    ZINC000098208997    		 0 C9 H13 N5 O3 S InChI=1S/C9H13N5O3S/c10-9
    (11)12-3-1-2-4-6(15)14-7(
    16)5(13-4)8(17)18/h1-3H2,
    (H,17,18)(H4,10,11,12)(H2
    ,14,15,16);
    PSYKANVHSUDXBZ-UHFFFAOYSA-N    		 C(Cc1c(nc(c(n1)C(=O)S)O)O)CNC(=N)N; O=C(
    S)c1nc(c(O)nc1O)CCCNC(=[N@H])N; NC(=N)NC
    CCc1nc(C(S)=O)c(O)nc1O    		 6-(3-CARBAMIMIDAMIDOPROPYL)-3,5-DIHYDROXYPYRAZINE-2-CARBOTHIOIC S-ACID
    22573
    HMA
    ZINC000003997604    		 0 C3 H8 N2 O2 InChI=1S/C3H8N2O2/c1-2(4)
    3(6)5-7/h2,7H,4H2,1H3,(H,
    5,6)/t2-/m0/s1;
    BAAQJFBTHFOHLY-REOHCLBHSA-N    		 C[CH](N)C(=O)NO; O=C(NO)C(N)C; C[C@@H](C
    (=O)NO)N; CC(C(=O)NO)N; C[C@H](N)C(=O)NO    		 HYDROXYAMINOALANINE
    22574
    HMB
    ZINC000098208998    		 2 C5 H10 O4 InChI=1S/C5H10O4/c1-9-5(8
    )3-2-4(6)7/h5,8H,2-3H2,1H
    3,(H,6,7)/t5-/m0/s1;
    ONECVBBAMLSRPV-YFKPBYRVSA-N    		 COC(CCC(=O)O)O; O=C(O)CCC(O)OC; CO[CH](O
    )CCC(O)=O; CO[C@H](O)CCC(O)=O    		 (4S)-4-hydroxy-4-methoxybutanoic acid
    22575
    HMC
    CHEMBL1233349
    DB03092    		 12 C7 H12 O5 InChI=1S/C7H12O5/c8-2-3-1
    -4(9)6(11)7(12)5(3)10/h1,
    4-12H,2H2/t4-,5+,6-,7-/m0
    /s1;
    PJPGMULJEYSZBS-VZFHVOOUSA-N    		 C1=C(C(C(C(C1O)O)O)O)CO; OC1C(=CC(O)C(O)
    C1O)CO; C1=C([C@H]([C@@H]([C@H]([C@H]1O)
    O)O)O)CO; OCC1=C[CH](O)[CH](O)[CH](O)[CH
    ]1O; OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@
    H]1O    		 5-HYDROXYMETHYL-CHONDURITOL
    22576
    HMD
    DB02950
    ZINC000100032696    		 2 C11 H10 Br N5 O2 InChI=1S/C11H10BrN5O2/c12
    -6-3-5-4(7-10(19)17-11(13
    )16-7)1-2-14-9(18)8(5)15-
    6/h3-5H,1-2H2,(H,14,18)(H
    2,13,17,19)/t4-,5-/m0/s1;
    QPCBNXNDVYOBIP-WHFBIAKZSA-N    		 C1CNC(=O)C2=NC(=CC2C1C3=NC(=NC3=O)N)Br;
    NC1=NC(=O)C(=N1)[CH]2CCNC(=O)C3=NC(=C[CH
    ]23)Br; NC1=NC(=O)C(=N1)[C@H]2CCNC(=O)C3
    =NC(=C[C@@H]23)Br; O=C1N=C(N=C1C3CCNC(=O
    )C2=NC(Br)=CC23)N    		 4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE;
    HYMENIALDISINE
    22577
    HME    		 2 C34 H36 Fe N4 O4 InChI=1S/C34H38N4O4.Fe/c1
    -7-21-19(5)31-32-20(6)22(
    8-2)28(38-32)14-12-26-18(
    4)24(10-16-30(41)42)34(36
    -26)33-23(9-15-29(39)40)1
    7(3)25(35-33)11-13-27(21)
    37-31;/h11-14H,7-10,15-16
    H2,1-6H3,(H4,35,36,37,38,
    39,40,41,42);/q;+4/p-2/b1
    3-11-,14-12-,25-11-,26-12
    -,27-13-,28-14-,32-31-,34
    -33-;;
    BSPLEMXAVNPTCC-BWTHIWHLSA-L    		 CCc1c(c2c3[n+]4c(ccc5c(c(c6n5[Fe]47n2c1c
    cc8[n+]7c6C(=C8C)CCC(=O)O)CCC(=O)O)C)C(=
    C3C)CC)C; CCc1c(C)c2n3c1C=CC4=[N+]5C(=C6
    N7C(=CC=C8C(=C(C)C2=[N+]8[Fe]357)CC)C(=C
    6CCC(O)=O)C)C(=C4C)CCC(O)=O; O=C(O)CCC=8
    C2=C1C(=C(C=3N1[Fe]57[N+]2=C(C=Cc6c(c(c(
    C4=[N+]5C(=CC=3)C(=C4C)CC)n67)C)CC)C=8C)
    C)CCC(=O)O; CCc1c(C)c2n3c1C=CC4=[N+]5C(=
    C6N7C(=CC=C8C(=C(C)C2=[N+]8[Fe@]357)CC)C
    (=C6CCC(O)=O)C)C(=C4C)CCC(O)=O    		 PORPHYCENE CONTAINING FE
    22578
    HMF
    ZINC000008075875    		 0 C10 H13 N O2 InChI=1S/C10H13NO2/c11-9(
    10(12)13)7-6-8-4-2-1-3-5-
    8/h1-5,9H,6-7,11H2,(H,12,
    13)/t9-/m1/s1;
    JTTHKOPSMAVJFE-SECBINFHSA-N    		 c1ccc(cc1)CCC(C(=O)O)N; c1ccc(cc1)CC[C@H
    ](C(=O)O)N; N[CH](CCc1ccccc1)C(O)=O; N[C
    @H](CCc1ccccc1)C(O)=O; O=C(O)C(N)CCc1ccc
    cc1    		 2-AMINO-4-PHENYL-BUTYRIC ACID;
    D-BETA-HOMOPHENYLALANINE
    22579
    HMG
    DB03169    		 31 C27 H39 N7 O20 P3 S InChI=1S/C27H44N7O20P3S/c
    1-26(2,21(40)24(41)30-5-4
    -15(35)29-6-7-58-17(38)9-
    27(3,42)8-16(36)37)11-51-
    57(48,49)54-56(46,47)50-1
    0-14-20(53-55(43,44)45)19
    (39)25(52-14)34-13-33-18-
    22(28)31-12-32-23(18)34/h
    12-14,19-21,25,39-40,42H,
    4-11H2,1-3H3,(H,29,35)(H,
    30,41)(H,36,37)(H,46,47)(
    H,48,49)(H2,28,31,32)(H2,
    43,44,45)/p-5/t14-,19-,20
    -,21+,25-,27+/m1/s1;
    CABVTRNMFUVUDM-VRHQGPGLSA-I    		 C[C@](CC(=O)[O-])(CC(=O)SCCNC(=O)CCNC(=O
    )[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])
    OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n
    cnc3N)O)OP(=O)([O-])[O-])O)O; C[C@](O)(C
    C([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O
    )C(C)(C)CO[P]([O-])(=O)O[P]([O-])(=O)OC[
    C@H]1O[C@H]([C@H](O)[C@@H]1O[P]([O-])([O
    -])=O)n2cnc3c(N)ncnc23; C[C](O)(CC([O-])
    =O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)
    CO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P]([O-])([O-])=O)n2cnc3c
    (N)ncnc23; [O-]C(=O)CC(O)(C)CC(=O)SCCNC(
    =O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O
    -])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(
    [O-])([O-])=O; CC(C)(COP(=O)([O-])OP(=O)
    ([O-])OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=
    O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(
    C)(CC(=O)[O-])O)O    		 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A;
    (S)-HMG-COA
    22580
    HMH
    CHEMBL1233354
    DB02022
    ZINC000000895559    		 18 C6 H9 N3 O InChI=1S/C6H9N3O/c1-4-8-2
    -5(3-10)6(7)9-4/h2,10H,3H
    2,1H3,(H2,7,8,9);
    VUTBELPREDJDDH-UHFFFAOYSA-N    		 n1c(N)c(cnc1C)CO; Cc1ncc(c(n1)N)CO; Cc1n
    cc(CO)c(N)n1    		 4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE
    22581
    HMI
    DB02326
    ZINC000003870806    		 0 C7 H13 N O4 InChI=1S/C7H13NO4/c1-4(2)
    3-5(7(10)11)6(9)8-12/h4-5
    ,12H,3H2,1-2H3,(H,8,9)(H,
    10,11)/t5-/m1/s1;
    CINIOMOBGSHXRK-RXMQYKEDSA-N    		 CC(C)CC(C(=O)NO)C(=O)O; CC(C)C[C@@H](C(O
    )=O)C(=O)NO; CC(C)C[C@H](C(=O)NO)C(=O)O;
    CC(C)C[CH](C(O)=O)C(=O)NO; O=C(NO)C(C(=
    O)O)CC(C)C    		 2-HYDROXYCARBAMOYL-4-METHYL-PENTANOIC ACID
    22582
    HMJ    		 0 C16 H17 N O2 InChI=1S/C16H17NO2/c1-17(
    2)9-10-18-12-7-8-16-14(11
    -12)13-5-3-4-6-15(13)19-1
    6/h3-8,11H,9-10H2,1-2H3;
    GQEGJXFTHBKSKR-UHFFFAOYSA-N    		 CN(C)CCOc1ccc2c(c1)c3ccccc3o2; c1c(OCCN(
    C)C)ccc3c1c2c(cccc2)o3; CN(C)CCOc1ccc2oc
    3ccccc3c2c1    		 2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine
    22583
    HMK
    ZINC000013509134    		 1 C16 H12 O6 InChI=1S/C16H12O6/c17-8-1
    -2-9-11(3-8)19-6-16(18)10
    -4-13-14(21-7-20-13)5-12(
    10)22-15(9)16/h1-5,15,17-
    18H,6-7H2/t15-,16+/m1/s1;
    GLMPLZUBQDAZEN-CVEARBPZSA-N    		 O3c2cc1OCOc1cc2C4(O)C3c5ccc(O)cc5OC4; c1
    cc2c(cc1O)OCC3(C2Oc4c3cc5c(c4)OCO5)O; c1
    cc2c(cc1O)OC[C@]3([C@@H]2Oc4c3cc5c(c4)OC
    O5)O; Oc1ccc2[CH]3Oc4cc5OCOc5cc4[C]3(O)C
    Oc2c1; Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3
    (O)COc2c1    		 (6AR,12AR)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROMENE-3,6A(12AH)-DIOL
    22584
    HML
    CHEMBL5200419
    ZINC000098214010    		 1 C12 H9 F3 N2 O2 InChI=1S/C12H9F3N2O2/c13-
    12(14,15)9-3-1-8(2-4-9)7-
    17-6-5-16-10(17)11(18)19/
    h1-6H,7H2,(H,18,19);
    ZFSDMZSXZJAZHR-UHFFFAOYSA-N    		 c1cc(ccc1Cn2ccnc2C(=O)O)C(F)(F)F; OC(=O)
    c1nccn1Cc2ccc(cc2)C(F)(F)F    		 1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-2-carboxylic acid
    22585
    HMM    		 0 C8 H11 N3 O3 InChI=1S/C8H11N3O3/c1-9-7
    (13)10-4-2-3-6(5-12)11(10
    )8(9)14/h2-3,6,12H,4-5H2,
    1H3/t6-/m0/s1;
    YXLVIORYJGPOCZ-LURJTMIESA-N    		 O=C1N(C(=O)N2N1C(C=CC2)CO)C; CN1C(=O)N2C
    C=C[C@H](N2C1=O)CO; CN1C(=O)N2CC=CC(N2C1
    =O)CO; CN1C(=O)N2CC=C[C@@H](CO)N2C1=O; C
    N1C(=O)N2CC=C[CH](CO)N2C1=O    		 5-HYDROXYMETHYL-2-METHYL-5,8-DIHYDRO-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-1,3-DIONE
    22586
    HMN
    CHEMBL487061
    ZINC000005884174    		 4 C11 H21 N O9 InChI=1S/C11H21NO9/c1-4(1
    4)12-8(5(15)2-6(16)11(20)
    21)10(19)9(18)7(17)3-13/h
    5-10,13,15-19H,2-3H2,1H3,
    (H,12,14)(H,20,21)/t5-,6+
    ,7+,8+,9+,10+/m0/s1;
    REORMAHRVILHOU-IHICSVBISA-N    		 CC(=O)NC(C(CC(C(=O)O)O)O)C(C(C(CO)O)O)O;
    O=C(O)C(O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO
    ; CC(=O)N[CH]([CH](O)C[CH](O)C(O)=O)[CH]
    (O)[CH](O)[CH](O)CO; CC(=O)N[C@H]([C@H](
    C[C@H](C(=O)O)O)O)[C@H]([C@@H]([C@@H](CO
    )O)O)O; CC(=O)N[C@H]([C@@H](O)C[C@@H](O)
    C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO    		 2,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDO NONANOIC ACID
    22587
    HMO
    CHEMBL453280
    DB04202
    ZINC000000968077    		 1 C16 H12 O4 InChI=1S/C16H12O4/c1-19-1
    2-6-7-13-15(8-12)20-9-14(
    16(13)18)10-2-4-11(17)5-3
    -10/h2-9,17H,1H3;
    LNIQZRIHAMVRJA-UHFFFAOYSA-N    		 COc1ccc2C(=O)C(=COc2c1)c3ccc(O)cc3; COc1
    ccc2c(c1)OC=C(C2=O)c3ccc(cc3)O; O=C1c3c(
    OC=C1c2ccc(O)cc2)cc(OC)cc3    		 4'-HYDROXY-7-METHOXYISOFLAVONE;
    ISOFORMONONETIN
    22588
    HMP    		 0 C7 H13 N O4 InChI=1/C7H13NO4/c1-4(2)3
    -5(7(10)11)6(9)8-12/h4-5,
    12H,3H2,1-2H3,(H,8,9)(H,1
    0,11)/t5-/m1/s1/f/h8,10H;
    CINIOMOBGSHXRK-QZDMVKEYDK    		 CC(C)CC(C(=O)NO)C(=O)O; CC(C)C[C@@H](C(O
    )=O)C(=O)NO; CC(C)C[C@H](C(=O)NO)C(=O)O;
    CC(C)C[CH](C(O)=O)C(=O)NO; O=C(NO)C(C(=
    O)O)CC(C)C    		 1-HYDROXYAMINE-2-ISOBUTYLMALONIC ACID
    22589
    HMQ
    ZINC000095921373    		 2 C8 H8 O6 InChI=1S/C8H8O6/c9-6-1-2-
    8(12,14-13)5(3-6)4-7(10)1
    1/h1-3,12-13H,4H2,(H,10,1
    1)/t8-/m1/s1;
    WRLJTDRVSAMRQB-MRVPVSSYSA-N    		 OO[C]1(O)C=CC(=O)C=C1CC(O)=O; OO[C@]1(O)
    C=CC(=O)C=C1CC(O)=O; C1=C[C@@](C(=CC1=O)
    CC(=O)O)(O)OO; C1=CC(C(=CC1=O)CC(=O)O)(O
    )OO; O=C(O)CC1=CC(=O)C=CC1(O)OO    		 2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid
    22590
    HMR    		 0 C7 H16 N4 O2 InChI=1S/C7H16N4O2/c8-5(4
    -6(12)13)2-1-3-11-7(9)10/
    h5H,1-4,8H2,(H,12,13)(H4,
    9,10,11)/t5-/m0/s1;
    VNWXCGKMEWXYBP-YFKPBYRVSA-N    		 C(C[C@@H](CC(=O)O)N)CNC(=N)N; O=C(O)CC(N
    )CCCNC(=[N@H])N; N[CH](CCCNC(N)=N)CC(O)=
    O; C(CC(CC(=O)O)N)CNC(=N)N; N[C@@H](CCCN
    C(N)=N)CC(O)=O    		 BETA-HOMOARGININE
    22591
    HMS
    CHEMBL1233359    		 1 C5 H11 O8 P InChI=1S/C5H11O8P/c6-1-3(
    7)5(9)4(8)2-13-14(10,11)1
    2/h4-6,8-9H,1-2H2,(H2,10,
    11,12)/t4-,5+/m0/s1;
    FNZLKVNUWIIPSJ-CRCLSJGQSA-N    		 C([C@@H]([C@@H](C(=O)CO)O)O)OP(=O)(O)O;
    C(C(C(C(=O)CO)O)O)OP(=O)(O)O; OCC(=O)[CH
    ](O)[CH](O)CO[P](O)(O)=O; O=P(O)(O)OCC(O
    )C(O)C(=O)CO; OCC(=O)[C@@H](O)[C@@H](O)C
    O[P](O)(O)=O    		 5-O-phosphono-L-ribulose
    22592
    HMT
    CHEMBL46286
    DB04865
    ZINC000026011099    		 2 C29 H39 N O9 InChI=1S/C29H39NO9/c1-27(
    2,33)8-5-10-29(34,16-23(3
    1)36-4)26(32)39-25-22(35-
    3)15-28-9-6-11-30(28)12-7
    -18-13-20-21(38-17-37-20)
    14-19(18)24(25)28/h13-15,
    24-25,33-34H,5-12,16-17H2
    ,1-4H3/t24-,25-,28+,29-/m
    1/s1;
    HYFHYPWGAURHIV-JFIAXGOJSA-N    		 CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2c3cc4c(cc
    3CCN5C2(CCC5)C=C1OC)OCO4)O)O; O=C(OC)CC(
    O)(C(=O)OC5C(OC)=CC41N(CCC1)CCc3c(cc2OCO
    c2c3)C45)CCCC(O)(C)C; CC(C)(CCC[C@@](CC(
    =O)OC)(C(=O)O[C@H]1[C@H]2c3cc4c(cc3CC[N@
    @]5[C@@]2(CCC5)C=C1OC)OCO4)O)O; COC(=O)C
    [C](O)(CCCC(C)(C)O)C(=O)O[CH]1[CH]2c3cc4
    OCOc4cc3CCN5CCC[C]25C=C1OC; COC(=O)C[C@]
    (O)(CCCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4O
    COc4cc3CCN5CCC[C@]25C=C1OC    		 (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine;
    Homoharringtonine;
    Cephalotaxine;
    [3(R)]-4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
    22593
    HMU
    CHEMBL1233360
    ZINC000000114121    		 7 C5 H6 N2 O3 InChI=1S/C5H6N2O3/c8-2-3-
    1-6-5(10)7-4(3)9/h1,8H,2H
    2,(H2,6,7,9,10);
    JDBGXEHEIRGOBU-UHFFFAOYSA-N    		 C1=C(C(=O)NC(=O)N1)CO; O=C1C(=CNC(=O)N1)
    CO; OCC1=CNC(=O)NC1=O    		 5-HYDROXYMETHYL URACIL;
    5-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE
    22594
    HMV    		 0 C16 H18 N2 O InChI=1S/C16H18N2O/c1-18(
    2)9-10-19-12-7-8-16-14(11
    -12)13-5-3-4-6-15(13)17-1
    6/h3-8,11,17H,9-10H2,1-2H
    3;
    IIXIJWXGDDCXBA-UHFFFAOYSA-N    		 CN(C)CCOc1ccc2c(c1)c3ccccc3[nH]2; c1c(cc
    c3c1c2ccccc2n3)OCCN(C)C; CN(C)CCOc1ccc2[
    nH]c3ccccc3c2c1    		 2-[(9H-carbazol-3-yl)oxy]-N,N-dimethylethan-1-amine
    22595
    HMW    		 1 C25 H23 F3 N8 O2 InChI=1S/C25H23F3N8O2/c1-
    15-5-6-16(21(38)30-18-4-2
    -3-17(12-18)25(26,27)28)1
    1-20(15)31-22-32-23(35-9-
    7-19(37)13-35)34-24(33-22
    )36-10-8-29-14-36/h2-6,8,
    10-12,14,19,37H,7,9,13H2,
    1H3,(H,30,38)(H,31,32,33,
    34)/t19-/m1/s1;
    IOGRLXUUAIVKHX-LJQANCHMSA-N    		 Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CC[C@@H]
    (O)C4)C(=O)Nc5cccc(c5)C(F)(F)F; Cc1ccc(c
    c1Nc2nc(nc(n2)N3CC[C@H](C3)O)n4ccnc4)C(=
    O)Nc5cccc(c5)C(F)(F)F; Cc1ccc(cc1Nc2nc(n
    c(n2)n3ccnc3)N4CC[CH](O)C4)C(=O)Nc5cccc(
    c5)C(F)(F)F; Cc1ccc(cc1Nc2nc(nc(n2)N3CCC
    (C3)O)n4ccnc4)C(=O)Nc5cccc(c5)C(F)(F)F    		 3-[[4-imidazol-1-yl-6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
    22596
    HMX
    CHEMBL501701
    ZINC000003871091    		 2 C12 H18 Cl N7 O InChI=1S/C12H18ClN7O/c13-
    8-10(20-5-3-1-2-4-6-20)18
    -9(14)7(17-8)11(21)19-12(
    15)16/h1-6H2,(H2,14,18)(H
    4,15,16,19,21);
    RQQJJXVETXFINY-UHFFFAOYSA-N    		 NC(N)=NC(=O)c1nc(Cl)c(nc1N)N2CCCCCC2; C1
    CCCN(CC1)c2c(nc(c(n2)N)C(=O)N=C(N)N)Cl    		 3-azanyl-5-(azepan-1-yl)-N-[bis(azanyl)methylidene]-6-chloranyl-pyrazine-2-carboxamide;
    HMA
    22597
    HMY
    ZINC000253667891    		 2 C19 H22 O8 InChI=1S/C19H22O8/c1-9-4-
    3-5-12(20)17(23)14(22)8-1
    5-18(27-15)11-6-10(25-2)7
    -13(21)16(11)19(24)26-9/h
    3,5-7,9,14-15,17-18,21-23
    H,4,8H2,1-2H3/t9-,14-,15+
    ,17+,18+/m0/s1;
    SSNQAUBBJYCSMY-LWQPPDATSA-N    		 COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@
    @H](O)[C@@H](O)C[C@H]3O[C@@H]3c2c1; CC1C
    C=CC(=O)C(C(CC2C(O2)c3cc(cc(c3C(=O)O1)O)
    OC)O)O; C[C@H]1CC=CC(=O)[C@H]([C@H](C[C@
    @H]2[C@H](O2)c3cc(cc(c3C(=O)O1)O)OC)O)O;
    O=C3C=CCC(OC(=O)c1c(cc(OC)cc1O)C2OC2CC(
    O)C3O)C; COc1cc(O)c2C(=O)O[CH](C)CC=CC(=
    O)[CH](O)[CH](O)C[CH]3O[CH]3c2c1    		 (1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione;
    Hypothemycin
    22598
    HMZ
    ZINC000001713897    		 2 C11 H12 O5 InChI=1S/C11H12O5/c1-16-7
    -2-3-8(10(13)6-7)9(12)4-5
    -11(14)15/h2-3,6,13H,4-5H
    2,1H3,(H,14,15);
    MMMHZBODZRNHIN-UHFFFAOYSA-N    		 O=C(c1ccc(OC)cc1O)CCC(=O)O; COc1ccc(C(=O
    )CCC(O)=O)c(O)c1; COc1ccc(c(c1)O)C(=O)CC
    C(=O)O    		 4-(2-hydroxy-4-methoxyphenyl)-4-oxobutanoic acid
    22599
    HN0
    ZINC000098209000    		 0 C19 H30 N5 O9 P InChI=1S/C19H30N5O9P/c1-2
    -3-4-5-12-10(6-15(26)33-1
    2)21-19-22-17-16(18(27)23
    -19)20-9-24(17)14-7-11(25
    )13(32-14)8-31-34(28,29)3
    0/h9-15,25-26H,2-8H2,1H3,
    (H2,28,29,30)(H2,21,22,23
    ,27)/t10-,11-,12-,13+,14+
    ,15+/m0/s1;
    ITRPVFNWIAAYPZ-PKCACUDHSA-N    		 O=P(O)(O)OCC4OC(n1c2N=C(NC(=O)c2nc1)NC3C
    (OC(O)C3)CCCCC)CC4O; CCCCC[C@H]1[C@H](C[
    C@@H](O1)O)NC2=Nc3c(ncn3[C@H]4C[C@@H]([C
    @H](O4)COP(=O)(O)O)O)C(=O)N2; CCCCCC1C(C
    C(O1)O)NC2=Nc3c(ncn3C4CC(C(O4)COP(=O)(O)
    O)O)C(=O)N2; CCCCC[CH]1O[CH](O)C[CH]1NC2
    =Nc3n(cnc3C(=O)N2)[CH]4C[CH](O)[CH](CO[P
    ](O)(O)=O)O4; CCCCC[C@@H]1O[C@@H](O)C[C@
    @H]1NC2=Nc3n(cnc3C(=O)N2)[C@H]4C[C@H](O)
    [C@@H](CO[P](O)(O)=O)O4    		 2'-deoxy-N-[(2S,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]guanosine 5'-(dihydrogen phosphate)
    22600
    HN1
    ZINC000098209001    		 0 C19 H30 N5 O9 P InChI=1S/C19H30N5O9P/c1-2
    -3-4-5-11(25)10-6-14(27)2
    4-18(28)16-17(22-19(24)21
    -10)23(9-20-16)15-7-12(26
    )13(33-15)8-32-34(29,30)3
    1/h9-15,25-27H,2-8H2,1H3,
    (H,21,22)(H2,29,30,31)/t1
    0-,11-,12-,13+,14+,15+/m0
    /s1;
    OOIOCUIVTIOESO-PKCACUDHSA-N    		 CCCCCC(C1CC(N2C(=O)c3c(n(cn3)C4CC(C(O4)C
    OP(=O)(O)O)O)NC2=N1)O)O; CCCCC[CH](O)[CH
    ]1C[CH](O)N2C(=O)c3ncn([CH]4C[CH](O)[CH]
    (CO[P](O)(O)=O)O4)c3NC2=N1; CCCCC[C@H](O
    )[C@@H]1C[C@@H](O)N2C(=O)c3ncn([C@H]4C[C
    @H](O)[C@@H](CO[P](O)(O)=O)O4)c3NC2=N1;
    CCCCC[C@@H]([C@@H]1C[C@H](N2C(=O)c3c(n(c
    n3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O)
    NC2=N1)O)O; O=P(O)(O)OCC4OC(n1cnc3c1NC2=
    NC(C(O)CCCCC)CC(O)N2C3=O)CC4O    		 (6S,8R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-8-hydroxy-6-[(1S)-1-hydroxyhexyl]-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(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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