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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    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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