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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    23401
    IAW    		 1 C9 H7 N3 O S InChI=1S/C9H7N3OS/c1-13-6
    -2-3-7-8(4-6)14-9-11-10-5
    -12(7)9/h2-5H,1H3;
    VBZWNZIFSFRMTM-UHFFFAOYSA-N    		 COc1ccc2n3cnnc3sc2c1; COc1ccc2c(c1)sc3n2
    cnn3    		 6-methoxy-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
    23402
    IAY    		 4 C21 H26 N4 O InChI=1S/C21H26N4O/c1-24-
    16-19(17-6-3-2-4-7-17)23-
    20(24)11-10-18-8-5-9-21(2
    2-18)25-12-14-26-15-13-25
    /h2-9,19H,10-16H2,1H3/t19
    -/m1/s1;
    FXPAXXJJKNGQFU-LJQANCHMSA-N    		 CN1C[C@@H](N=C1CCc2cccc(n2)N3CCOCC3)c4cc
    ccc4; CN1C[CH](N=C1CCc2cccc(n2)N3CCOCC3)
    c4ccccc4; CN1CC(N=C1CCc2cccc(n2)N3CCOCC3
    )c4ccccc4; CN1CC(N=C1CCc1nc(ccc1)N1CCOCC
    1)c1ccccc1    		 4-(6-{2-[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]ethyl}pyridin-2-yl)morpholine
    23403
    IAZ
    CHEMBL5173573    		 1 C18 H15 N3 O2 InChI=1S/C18H15N3O2/c1-2-
    5-13(6-3-1)23-14-8-9-16-1
    7(11-14)21-18(20-16)19-12
    -15-7-4-10-22-15/h1-11H,1
    2H2,(H2,19,20,21);
    KHBMCLOQYWKNDZ-UHFFFAOYSA-N    		 C(Nc1[nH]c2cc(Oc3ccccc3)ccc2n1)c4occc4;
    c1ccc(cc1)Oc2ccc3c(c2)[nH]c(n3)NCc4ccco4    		 ~{N}-(furan-2-ylmethyl)-6-phenoxy-1~{H}-benzimidazol-2-amine
    23404
    IB    		 0 C26 H26 I N6 O InChI=1S/C26H25IN6O/c1-32
    -9-11-33(12-10-32)18-5-7-
    21-23(15-18)31-26(29-21)1
    7-3-6-20-22(14-17)30-25(2
    8-20)16-4-8-24(34-2)19(27
    )13-16/h3-8,13-15H,9-12H2
    ,1-2H3,(H,28,30)(H,29,31)
    /p+1;
    SPTCBHDLCJPQQB-UHFFFAOYSA-O    		 COc1ccc(cc1I)c2[nH]c3cc(ccc3n2)c4[nH]c5c
    c(ccc5n4)N6CC[NH+](C)CC6; Ic1c(OC)ccc(c1
    )c3nc2ccc(cc2n3)c6nc4c(cc(cc4)N5CC[NH+](
    CC5)C)n6; C[NH+]1CCN(CC1)c2ccc3c(c2)[nH]
    c(n3)c4ccc5c(c4)[nH]c(n5)c6ccc(c(c6)I)OC    		 2'-(3-IODO-4-METHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
    23405
    IB1
    CHEMBL3944697
    ZINC000230504194    		 1 C19 H12 F2 N4 O2 InChI=1S/C19H12F2N4O2/c1-
    27-13-8-14(20)17(15(21)9-
    13)18(26)16-6-7-23-19(25-
    16)24-12-4-2-11(10-22)3-5
    -12/h2-9H,1H3,(H,23,24,25
    );
    FZZMKUKEMAVUGK-UHFFFAOYSA-N    		 COc1cc(c(c(c1)F)C(=O)c2ccnc(n2)Nc3ccc(cc
    3)C#N)F; c1cnc(nc1C(=O)c2c(F)cc(cc2F)OC)
    Nc3ccc(cc3)C#N; COc1cc(F)c(c(F)c1)C(=O)c
    2ccnc(Nc3ccc(cc3)C#N)n2    		 4-{[4-(2,6-difluoro-4-methoxybenzene-1-carbonyl)pyrimidin-2-yl]amino}benzonitrile
    23406
    IB2
    DB04389    		 2 C21 H29 N10 O14 P3 S InChI=1S/C21H29N10O14P3S/
    c22-16-10-18(26-3-24-16)3
    0(5-28-10)20-14(34)12(32)
    8(43-20)1-41-46(36,37)7-4
    7(38,39)45-48(40,49)42-2-
    9-13(33)15(35)21(44-9)31-
    6-29-11-17(23)25-4-27-19(
    11)31/h3-6,8-9,12-15,20-2
    1,32-35H,1-2,7H2,(H,36,37
    )(H,38,39)(H,40,49)(H2,22
    ,24,26)(H2,23,25,27)/t8-,
    9-,12-,13-,14-,15-,20-,21
    -,48-/m1/s1;
    UJCWOSLCGXVJOD-LCHUORCTSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(C[P@](=O)(O)O[P@@](=O)
    (OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5
    ncnc6N)O)O)S)O)O)O)N; c1nc(c2c(n1)n(cn2)
    C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(OCC4C
    (C(C(O4)n5cnc6c5ncnc6N)O)O)S)O)O)O)N; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O
    )C[P@@](O)(=O)O[P@@](S)(=O)OC[C@H]4O[C@H
    ]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@
    H](O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH]
    (CO[P](O)(=O)C[P](O)(=O)O[P](S)(=O)OC[CH
    ]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[
    CH](O)[CH]3O    		 P1-P2-METHYLENE-P3-THIO-DIADENOSINE TRIPHOSPHATE;
    ADO-P-CH2-P-PS-ADO
    23407
    IB3
    ZINC000095552898    		 2 C12 H18 N O5 P InChI=1S/C12H18NO5P/c1-9-
    3-5-10(6-4-9)11(19(16,17)
    18)7-8-12(14)13(2)15/h3-6
    ,11,15H,7-8H2,1-2H3,(H2,1
    6,17,18)/t11-/m0/s1;
    YBVPWURHYFIQDS-NSHDSACASA-N    		 CN(O)C(=O)CC[C@@H](c1ccc(C)cc1)[P](O)(O)
    =O; Cc1ccc(cc1)C(CCC(=O)N(C)O)P(=O)(O)O;
    Cc1ccc(cc1)[C@H](CCC(=O)N(C)O)P(=O)(O)O
    ; CN(O)C(=O)CC[CH](c1ccc(C)cc1)[P](O)(O)
    =O; O=P(O)(O)C(c1ccc(cc1)C)CCC(=O)N(O)C    		 [(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid
    23408
    IB4    		 1 C22 H26 N8 O3 InChI=1S/C22H26N8O3/c1-29
    (2)22(32)20-18(12-25-30(2
    0)8-9-33-3)28-21(31)19-17
    (26-15-10-23-13-24-11-15)
    7-6-16(27-19)14-4-5-14/h6
    -7,10-14,26H,4-5,8-9H2,1-
    3H3,(H,28,31);
    QMSQGAWLNUHRFS-UHFFFAOYSA-N    		 COCCn1ncc(NC(=O)c2nc(ccc2Nc2cncnc2)C2CC2
    )c1C(=O)N(C)C; CN(C)C(=O)c1c(cnn1CCOC)NC
    (=O)c2c(ccc(n2)C3CC3)Nc4cncnc4; COCCn1nc
    c(NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c1C(=O)
    N(C)C    		 6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-(2-methoxyethyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    23409
    IB5
    CHEMBL5276146    		 1 C18 H24 N4 O3 S InChI=1S/C18H24N4O3S/c1-1
    8(2,3)15-12-16(21-20-15)1
    9-17(23)13-6-8-14(9-7-13)
    26(24,25)22-10-4-5-11-22/
    h6-9,12H,4-5,10-11H2,1-3H
    3,(H2,19,20,21,23);
    RWSQKAWHFBAQTA-UHFFFAOYSA-N    		 CC(C)(C)c1cc(n[nH]1)NC(=O)c2ccc(cc2)S(=O
    )(=O)N3CCCC3; CC(C)(C)c1[nH]nc(NC(=O)c2c
    cc(cc2)[S](=O)(=O)N3CCCC3)c1    		 ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide
    23410
    IB7
    ZINC000148773001    		 4 C22 H26 N8 O4 InChI=1S/C22H26N8O4/c1-29
    (9-15(32)11-31)22(34)20-1
    8(10-30(2)28-20)27-21(33)
    19-17(25-14-7-23-12-24-8-
    14)6-5-16(26-19)13-3-4-13
    /h5-8,10,12-13,15,25,31-3
    2H,3-4,9,11H2,1-2H3,(H,27
    ,33)/t15-/m0/s1;
    UNXFFYRNYTZJIL-HNNXBMFYSA-N    		 Cn1cc(c(n1)C(=O)N(C)CC(CO)O)NC(=O)c2c(cc
    c(n2)C3CC3)Nc4cncnc4; Cn1cc(c(n1)C(=O)N(
    C)C[C@@H](CO)O)NC(=O)c2c(ccc(n2)C3CC3)Nc
    4cncnc4; CN(C[CH](O)CO)C(=O)c1nn(C)cc1NC
    (=O)c2nc(ccc2Nc3cncnc3)C4CC4; CN(C[C@H](
    O)CO)C(=O)c1nn(C)cc1NC(=O)c2nc(ccc2Nc3cn
    cnc3)C4CC4; O=C(c1nn(C)cc1NC(=O)c1nc(ccc
    1Nc1cncnc1)C1CC1)N(C)CC(O)CO    		 6-cyclopropyl-N-(3-{[(2S)-2,3-dihydroxypropyl](methyl)carbamoyl}-1-methyl-1H-pyrazol-4-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    23411
    IB8
    CHEMBL1233524
    ZINC000058661211    		 1 C29 H37 N3 O3 InChI=1S/C29H37N3O3/c1-30
    (2)15-16-31(3)22-18-32-25
    -17-21(29(33)34)13-14-23(
    25)27(20-9-5-4-6-10-20)28
    (32)24-11-7-8-12-26(24)35
    -19-22/h7-8,11-14,17,20,2
    2H,4-6,9-10,15-16,18-19H2
    ,1-3H3,(H,33,34)/t22-/m1/
    s1;
    YQUCBFIQSJVCOR-JOCHJYFZSA-N    		 CN(C)CCN(C)[CH]1COc2ccccc2c3n(C1)c4cc(cc
    c4c3C5CCCCC5)C(O)=O; CN(C)CC[N@@](C)[C@@
    H]1Cn2c3cc(ccc3c(c2-c4ccccc4OC1)C5CCCCC5
    )C(=O)O; CN(C)CCN(C)[C@H]1COc2ccccc2c3n(
    C1)c4cc(ccc4c3C5CCCCC5)C(O)=O; [O-]C(=O)
    c5ccc1c(n3c(c1C2CCCCC2)c4ccccc4OCC(N(CCN
    (C)C)C)C3)c5; CN(C)CCN(C)C1Cn2c3cc(ccc3c
    (c2-c4ccccc4OC1)C5CCCCC5)C(=O)O    		 (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid
    23412
    IB9
    ZINC000000170333    		 0 C9 H11 N O3 InChI=1S/C9H11NO3/c10-8(5
    -9(12)13)6-1-3-7(11)4-2-6
    /h1-4,8,11H,5,10H2,(H,12,
    13)/t8-/m0/s1;
    JYPHNHPXFNEZBR-QMMMGPOBSA-N    		 c1cc(ccc1[C@H](CC(=O)O)N)O; N[C@@H](CC(O
    )=O)c1ccc(O)cc1; c1cc(ccc1C(CC(=O)O)N)O;
    N[CH](CC(O)=O)c1ccc(O)cc1    		 Beta-tyrosine;
    (3S)-3-azanyl-3-(4-hydroxyphenyl)propanoic acid;
    Betatyrosine
    23413
    IBA
    ZINC000003639975    		 1 C18 H27 N3 O4 InChI=1S/C18H27N3O4/c1-3-
    13(4-2)20-14-9-12(17(24)2
    5)5-6-15(14)21-16(23)7-8-
    18(21,10-19)11-22/h5-6,9,
    13,20,22H,3-4,7-8,10-11,1
    9H2,1-2H3,(H,24,25)/t18-/
    m1/s1;
    ZEZFFRWWHKSMEB-GOSISDBHSA-N    		 CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CN)CO)C(=O)
    O; O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CN)CO)NC
    (CC)CC; CCC(CC)Nc1cc(ccc1N2C(=O)CC[C@@]2
    (CN)CO)C(=O)O; CCC(CC)Nc1cc(ccc1N2C(=O)C
    C[C]2(CN)CO)C(O)=O; CCC(CC)Nc1cc(ccc1N2C
    (=O)CC[C@@]2(CN)CO)C(O)=O    		 4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLIDIN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC ACID;
    1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-HYDROXYMETHYL-PYRROLIDIN-2-ONE
    23414
    IBB
    ZINC000019321408    		 0 C23 H20 N6 O InChI=1S/C23H20N6O/c30-16
    -5-1-13(2-6-16)22-26-17-8
    -4-15(12-20(17)28-22)23-2
    7-18-7-3-14(11-19(18)29-2
    3)21-24-9-10-25-21/h1-8,1
    1-12,21,24-25,30H,9-10H2,
    (H,26,28)(H,27,29);
    SOARWAXWPUGSQA-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(
    ccc5n4)C6NCCN6; Oc1ccc(cc1)c3nc2ccc(cc2n
    3)c4nc5c(n4)cc(cc5)C6NCCN6; c1cc(ccc1c2[
    nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)C6NCCN6
    )O    		 5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPHENYL)-5-BENZIMIDAZOLYL]BENZIMIDAZOLE
    23415
    IBC
    CHEMBL28472
    DB04152
    ZINC000013494065    		 3 C11 H14 N2 O4 InChI=1S/C11H14N2O4/c12-7
    (11(15)16)5-6-3-1-2-4-8-9
    (6)10(14)13-17-8/h3,7H,1-
    2,4-5,12H2,(H,13,14)(H,15
    ,16)/t7-/m0/s1;
    HJEPOXZLPHUVFE-ZETCQYMHSA-N    		 N[C@@H](CC1=CCCCc2onc(O)c12)C(O)=O; C1CC
    =C(c2c(onc2O)C1)CC(C(=O)O)N; C1CC=C(c2c(
    onc2O)C1)C[C@@H](C(=O)O)N; N[CH](CC1=CCC
    Cc2onc(O)c12)C(O)=O; O=C(O)C(N)CC2=CCCCc
    1onc(O)c12    		 3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE;
    2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISOXAZOLYL)PROPIONIC ACID
    23416
    IBD
    CHEMBL549749
    ZINC000037246111    		 5 C21 H25 Cl2 N5 O2 S InChI=1S/C21H25Cl2N5O2S/c
    1-4-25-19(29)17-10-13-18(
    26-21(24)27-20(13)31-17)1
    2-9-16(15(23)11-14(12)22)
    30-8-7-28(5-2)6-3/h9-11H,
    4-8H2,1-3H3,(H,25,29)(H2,
    24,26,27);
    KQRDVNUCOWRFLN-UHFFFAOYSA-N    		 Clc3c(OCCN(CC)CC)cc(c1nc(nc2sc(cc12)C(=O
    )NCC)N)c(Cl)c3; CCNC(=O)c1cc2c(nc(nc2s1)
    N)c3cc(c(cc3Cl)Cl)OCCN(CC)CC; CCNC(=O)c1
    sc2nc(N)nc(c3cc(OCCN(CC)CC)c(Cl)cc3Cl)c2
    c1    		 2-amino-4-{2,4-dichloro-5-[2-(diethylamino)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
    23417
    IBF
    ZINC000001845644    		 2 C6 F5 I InChI=1S/C6F5I/c7-1-2(8)4
    (10)6(12)5(11)3(1)9;
    OPYHNLNYCRZOGY-UHFFFAOYSA-N    		 Fc1c(F)c(F)c(F)c(I)c1F; c1(c(c(c(c(c1F)F
    )I)F)F)F; Fc1c(F)c(F)c(I)c(F)c1F    		 1,2,3,4,5-pentafluoro-6-iodobenzene
    23418
    IBG
    DB03597
    ZINC000014880825    		 17 C17 H22 I N3 O6 S InChI=1S/C17H22IN3O6S/c18
    -11-4-2-1-3-10(11)8-28-9-
    13(16(25)20-7-15(23)24)21
    -14(22)6-5-12(19)17(26)27
    /h1-4,12-13H,5-9,19H2,(H,
    20,25)(H,21,22)(H,23,24)(
    H,26,27)/t12-,13-/m0/s1;
    QFYJAEOZTBVJQM-STQMWFEESA-N    		 c1ccc(c(c1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O
    )CC[C@@H](C(=O)O)N)I; N[CH](CCC(=O)N[CH]
    (CSCc1ccccc1I)C(=O)NCC(O)=O)C(O)=O; N[C@
    @H](CCC(=O)N[C@@H](CSCc1ccccc1I)C(=O)NCC
    (O)=O)C(O)=O; Ic1ccccc1CSCC(C(=O)NCC(=O)
    O)NC(=O)CCC(C(=O)O)N; c1ccc(c(c1)CSCC(C(
    =O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)I    		 GAMMA-GLUTAMYL[S-(2-IODOBENZYL)CYSTEINYL]GLYCINE
    23419
    IBH
    ZINC000095921164    		 4 C16 H14 F2 N4 O2 S2 InChI=1S/C16H14F2N4O2S2/c
    1-8-7-25-13(19-8)16(2,24)
    14-21-22-15(26-14)20-12(2
    3)6-9-10(17)4-3-5-11(9)18
    /h3-5,7,24H,6H2,1-2H3,(H,
    20,22,23)/t16-/m0/s1;
    LBTQISHPRWJOLN-INIZCTEOSA-N    		 Cc1csc(n1)C(C)(C2=NNC(=NC(=O)Cc3c(cccc3F
    )F)S2)O; O=C(\N=C1/SC(=NN1)C(O)(c2nc(cs2
    )C)C)Cc3c(F)cccc3F; Cc1csc(n1)[C@@](C)(C
    2=NN/C(=N/C(=O)Cc3c(cccc3F)F)/S2)O; Cc1c
    sc(n1)[C](C)(O)C2=NNC(S2)=NC(=O)Cc3c(F)c
    ccc3F; Cc1csc(n1)[C@](C)(O)C2=NNC(S2)=NC
    (=O)Cc3c(F)cccc3F    		 (NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide
    23420
    IBI
    CHEMBL1233528
    DB12062    		 7 C34 H50 N8 O3 InChI=1S/C34H50N8O3/c1-6-
    28-33(44)39(4)29-20-35-34
    (38-31(29)42(28)22(2)3)37
    -27-14-9-24(19-30(27)45-5
    )32(43)36-25-10-12-26(13-
    11-25)41-17-15-40(16-18-4
    1)21-23-7-8-23/h9,14,19-2
    0,22-23,25-26,28H,6-8,10-
    13,15-18,21H2,1-5H3,(H,36
    ,43)(H,35,37,38)/t25-,26-
    ,28-/m1/s1;
    SXNJFOWDRLKDSF-STROYTFGSA-N    		 CC[CH]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[
    CH]4CC[CH](CC4)N5CCN(CC5)CC6CC6)ncc2N(C)
    C1=O; CCC1C(=O)N(c2cnc(nc2N1C(C)C)Nc3ccc
    (cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)
    C; CC[C@@H]1C(=O)N(c2cnc(nc2N1C(C)C)Nc3c
    cc(cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC
    6)C; CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C
    (=O)N[C@H]4CC[C@@H](CC4)N5CCN(CC5)CC6CC6
    )ncc2N(C)C1=O; O=C6N(c1c(nc(nc1)Nc2ccc(c
    c2OC)C(=O)NC5CCC(N3CCN(CC3)CC4CC4)CC5)N(
    C(C)C)C6CC)C    		 N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide;
    Volasertib
    23421
    IBJ
    CHEMBL3642183
    ZINC000096167383    		 4 C23 H22 N8 O2 InChI=1S/C23H22N8O2/c32-1
    0-9-31-21(11-20(30-31)18-
    3-1-2-8-26-18)29-23(33)22
    -19(27-16-12-24-14-25-13-
    16)7-6-17(28-22)15-4-5-15
    /h1-3,6-8,11-15,27,32H,4-
    5,9-10H2,(H,29,33);
    PNQGMRYTSZRWLB-UHFFFAOYSA-N    		 OCCn1nc(cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC
    1)c1ccccn1; c1ccnc(c1)c2cc(n(n2)CCO)NC(=
    O)c3c(ccc(n3)C4CC4)Nc5cncnc5; OCCn1nc(cc
    1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4)c5ccccn5    		 6-cyclopropyl-N-[1-(2-hydroxyethyl)-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    23422
    IBK
    ZINC000006876532    		 2 C14 H18 N2 O3 S InChI=1S/C14H18N2O3S/c1-1
    0(2)7-15-14(17)9-18-8-11-
    6-12(19-16-11)13-4-3-5-20
    -13/h3-6,10H,7-9H2,1-2H3,
    (H,15,17);
    UJFGIBAYRIRNOV-UHFFFAOYSA-N    		 CC(C)CNC(=O)COCc1cc(on1)c2sccc2; CC(C)CN
    C(=O)COCc1cc(on1)c2cccs2; O=C(NCC(C)C)CO
    Cc2noc(c1sccc1)c2    		 N-isobutyl-2-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methoxy}acetamide
    23423
    IBL    		 6 C16 H18 N2 O5 InChI=1S/C16H18N2O5/c1-20
    -13-6-5-10(7-12(13)19)17-
    18-11-8-14(21-2)16(23-4)1
    5(9-11)22-3/h5-9,19H,1-4H
    3;
    AIRZFEKQGRSBNX-UHFFFAOYSA-N    		 COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2; CO
    c1ccc(cc1O)N=Nc2cc(c(c(c2)OC)OC)OC; COc1
    ccc(cc1O)/N=N\c2cc(c(c(c2)OC)OC)OC    		 Azo-Combretastatin A4 (cis);
    2-methoxy-5-[(Z)-(3,4,5-trimethoxyphenyl)diazenyl]phenol
    23424
    IBM
    CHEMBL275084
    DB07954
    ZINC000003861807    		 17 C10 H14 N4 O2 InChI=1S/C10H14N4O2/c1-6(
    2)4-14-8-7(11-5-12-8)9(15
    )13(3)10(14)16/h5-6H,4H2,
    1-3H3,(H,11,12);
    APIXJSLKIYYUKG-UHFFFAOYSA-N    		 CC(C)CN1c2c(nc[nH]2)C(=O)N(C1=O)C; CC(C)
    CN1C(=O)N(C)C(=O)c2nc[nH]c12; O=C2c1ncnc
    1N(C(=O)N2C)CC(C)C    		 3-ISOBUTYL-1-METHYLXANTHINE
    23425
    IBN
    ZINC000004658586    		 1 C4 H11 N InChI=1S/C4H11N/c1-4(2)3-
    5/h4H,3,5H2,1-2H3;
    KDSNLYIMUZNERS-UHFFFAOYSA-N    		 NCC(C)C; CC(C)CN 2-METHYLPROPAN-1-AMINE;
    ISOBUTYRONITRILE
    23426
    IBO
    CHEMBL352219
    DB17705
    ZINC000001484944    		 2 C4 H9 N O InChI=1S/C4H9NO/c1-3(2)4(
    5)6/h3H,1-2H3,(H2,5,6);
    WFKAJVHLWXSISD-UHFFFAOYSA-N    		 O=C(N)C(C)C; CC(C)C(=O)N; CC(C)C(N)=O 2-METHYLPROPANAMIDE
    23427
    IBP
    CHEMBL175
    DB09213
    ZINC000000002647    		 24 C13 H18 O2 InChI=1S/C13H18O2/c1-9(2)
    8-11-4-6-12(7-5-11)10(3)1
    3(14)15/h4-7,9-10H,8H2,1-
    3H3,(H,14,15)/t10-/m0/s1;
    HEFNNWSXXWATRW-JTQLQIEISA-N    		 O=C(O)C(c1ccc(cc1)CC(C)C)C; CC(C)Cc1ccc(
    cc1)[C@H](C)C(=O)O; CC(C)Cc1ccc(cc1)[C@H
    ](C)C(O)=O; CC(C)Cc1ccc(cc1)C(C)C(=O)O;
    CC(C)Cc1ccc(cc1)[CH](C)C(O)=O    		 IBUPROFEN;
    2-(4-ISOBUTYLPHENYL)PROPIONIC ACID
    23428
    IBQ
    ZINC000263621108    		 4 C32 H31 I N2 O2 InChI=1S/C32H31IN2O2/c1-3
    5(2)19-18-32(36,28-15-9-1
    3-22-10-7-8-14-26(22)28)3
    0(23-11-5-4-6-12-23)27-21
    -24-20-25(33)16-17-29(24)
    34-31(27)37-3/h4-17,20-21
    ,30,36H,18-19H2,1-3H3/t30
    -,32-/m1/s1;
    UXPXAEJHNFTCFD-XLJNKUFUSA-N    		 CN(C)CCC(c1cccc2c1cccc2)(C(c3ccccc3)c4cc
    5cc(ccc5nc4OC)I)O; COc1nc2ccc(I)cc2cc1[C
    @@H](c3ccccc3)[C@@](O)(CCN(C)C)c4cccc5cc
    ccc45; CN(C)CC[C@@](c1cccc2c1cccc2)([C@H
    ](c3ccccc3)c4cc5cc(ccc5nc4OC)I)O; Ic1ccc
    2nc(OC)c(cc2c1)C(c3ccccc3)C(O)(c5c4ccccc
    4ccc5)CCN(C)C; COc1nc2ccc(I)cc2cc1[CH](c
    3ccccc3)[C](O)(CCN(C)C)c4cccc5ccccc45    		 IODO-BEDAQUILINE
    23429
    IBR
    DB07955
    ZINC000006815590    		 1 C11 H12 Br N O3 InChI=1S/C11H12BrNO3/c12-
    3-4-16-11(15)6-8-1-2-10(1
    3)5-9(8)7-14/h1-2,5,7H,3-
    4,6,13H2;
    SMKXVWWBCFWRMP-UHFFFAOYSA-N    		 Nc1ccc(CC(=O)OCCBr)c(C=O)c1; BrCCOC(=O)C
    c1c(cc(N)cc1)C=O; c1cc(c(cc1N)C=O)CC(=O)
    OCCBr    		 (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE
    23430
    IBS
    DB02028    		 1 C9 H19 O17 P3 InChI=1S/C9H19O17P3/c10-1
    -3(11)2-23-29(21,22)26-7-
    4(12)5(13)8(24-27(15,16)1
    7)9(6(7)14)25-28(18,19)20
    /h4-10,12-14H,1-2H2,(H,21
    ,22)(H2,15,16,17)(H2,18,1
    9,20)/t4-,5+,6+,7?,8-,9-/
    m1/s1;
    JBQPYAMQMBKZDT-WKBARDANSA-N    		 C(C(=O)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O
    )O)OP(=O)(O)O)O)O)O; C(C(=O)CO[P@](=O)(O
    )OC1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O
    P(=O)(O)O)OP(=O)(O)O)O)O)O; OCC(=O)CO[P]
    (O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(
    O)=O)[CH](O[P](O)(O)=O)[CH]1O; O=P(OC1C(
    O)C(O)C(OP(=O)(O)OCC(=O)CO)C(O)C1OP(=O)(
    O)O)(O)O; OCC(=O)CO[P@@](O)(=O)O[C@H]1[C
    @H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](
    O[P](O)(O)=O)[C@H]1O    		 L-ALPHA-GLYCEROPHOSPHO-D-MYO-INOSITOL-4,5-BIS-PHOSPHATE
    23431
    IBU    		 0 C5 H10 O3 InChI=1S/C5H10O3/c1-4(2)3
    -8-5(6)7/h4H,3H2,1-2H3,(H
    ,6,7);
    QRAFJHXNLQTXQW-UHFFFAOYSA-N    		 CC(C)COC(O)=O; CC(C)COC(=O)O; O=C(O)OCC(
    C)C    		 2-methylpropyl hydrogen carbonate
    23432
    IBV
    CHEMBL2180801
    ZINC000095579677    		 1 C20 H22 N8 O2 InChI=1S/C20H22N8O2/c1-27
    (2)20(30)18-16(10-28(3)26
    -18)25-19(29)17-15(23-13-
    8-21-11-22-9-13)7-6-14(24
    -17)12-4-5-12/h6-12,23H,4
    -5H2,1-3H3,(H,25,29);
    NJOKFSSRVZAHBG-UHFFFAOYSA-N    		 Cn1cc(c(n1)C(=O)N(C)C)NC(=O)c2c(ccc(n2)C
    3CC3)Nc4cncnc4; CN(C)C(=O)c1nn(C)cc1NC(=
    O)c2nc(ccc2Nc3cncnc3)C4CC4; O=C(c1nn(C)c
    c1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1)N(C)C    		 6-cyclopropyl-N-[3-(dimethylcarbamoyl)-1-methyl-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    23433
    IBW    		 2 C41 H62 N10 O5 InChI=1S/C41H62N10O5/c42-
    18-6-4-16-32-39(55)50-35(
    23-28-12-8-14-30(20-28)25
    -43)37(53)46-19-7-5-17-33
    (51-41(44)45)40(56)49-34(
    22-27-10-2-1-3-11-27)38(5
    4)47-26-31-15-9-13-29(21-
    31)24-36(52)48-32/h8-9,12
    -15,20-21,27,32-35H,1-7,1
    0-11,16-19,22-26,42-43H2,
    (H,46,53)(H,47,54)(H,48,5
    2)(H,49,56)(H,50,55)(H4,4
    4,45,51)/t32-,33+,34+,35-
    /m0/s1;
    DPTLNWDOXCDXJB-FLLNZLDLSA-N    		 [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(
    =O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)[C@H](
    NC1=O)CC3CCCCC3)CCCCN)Cc4cccc(c4)CN; NCC
    CC[CH]1NC(=O)Cc2cccc(CNC(=O)[CH](CC3CCCC
    C3)NC(=O)[CH](CCCCNC(=O)[CH](Cc4cccc(CN)
    c4)NC1=O)NC(N)=N)c2; c1cc2cc(c1)CNC(=O)C
    (NC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=O)C2)CC
    CCN)Cc3cccc(c3)CN)NC(=N)N)CC4CCCCC4; NCC
    CC[C@@H]1NC(=O)Cc2cccc(CNC(=O)[C@@H](CC3
    CCCCC3)NC(=O)[C@@H](CCCCNC(=O)[C@H](Cc4c
    ccc(CN)c4)NC1=O)NC(N)=N)c2    		 1-[(5R,8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-5-(cyclohexylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    23434
    IBY    		 4 C21 H19 N3 InChI=1S/C21H19N3/c1-24-1
    5-20(16-7-3-2-4-8-16)23-2
    1(24)14-13-18-12-11-17-9-
    5-6-10-19(17)22-18/h2-12,
    15H,13-14H2,1H3;
    IQXLHLPDOHCJMU-UHFFFAOYSA-N    		 Cn1cc(nc1CCc2ccc3ccccc3n2)c4ccccc4; Cn1c
    c(nc1CCc1ccc2ccccc2n1)c1ccccc1    		 2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline
    23435
    IBZ
    DB03630
    ZINC000012503791    		 2 C7 H7 I S InChI=1S/C7H7IS/c8-7-4-2-
    1-3-6(7)5-9/h1-4,9H,5H2;
    KVYARXTXGITUCU-UHFFFAOYSA-N    		 c1ccc(c(c1)CS)I; SCc1ccccc1I; Ic1ccccc1C
    S    		 2-IODOBENZYLTHIO GROUP
    23436
    IC
    CHEMBL1233534
    ZINC000058638426    		 0 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-9
    -11-5(13)1-2-12(9)8-7(15)
    6(14)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,14-15H,3H2
    ,(H2,10,11,13)(H2,16,17,1
    8)/t4-,6-,7-,8-/m1/s1;
    ONSQLDCEJIIUJS-XVFCMESISA-N    		 NC1=NC(=O)C=CN1[CH]2O[CH](CO[P](O)(O)=O)
    [CH](O)[CH]2O; C1=CN(C(=NC1=O)N)C2C(C(C(
    O2)COP(=O)(O)O)O)O; NC1=NC(=O)C=CN1[C@@H
    ]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O;
    O=C1N=C(N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
    )N; C1=CN(C(=NC1=O)N)[C@H]2[C@@H]([C@@H]
    ([C@H](O2)COP(=O)(O)O)O)O    		 ISOCYTIDINE-5'-MONOPHOSPHATE
    23437
    IC0
    ZINC000002388370    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c1-2-3-
    4-5-6(8)7(9)10/h2,6H,1,3-
    5,8H2,(H,9,10)/t6-/m0/s1;
    OOOVDVSHGOKTNT-LURJTMIESA-N    		 C=CCCCC(C(=O)O)N; N[C@@H](CCCC=C)C(O)=O;
    C=CCCC[C@@H](C(=O)O)N; N[CH](CCCC=C)C(O
    )=O    		 Fmoc-(S)-2-(4-pentenyl)-glycine;
    (2S)-2-azanylhept-6-enoic acid
    23438
    IC1
    CHEMBL489156
    DB03083
    ZINC000000136945    		 4 C18 H17 N O4 InChI=1S/C18H17NO4/c1-21-
    11-8-16(22-2)14(17(9-11)2
    3-3)10-13-12-6-4-5-7-15(1
    2)19-18(13)20/h4-10H,1-3H
    3,(H,19,20)/b13-10+;
    JBJYTZXCZDNOJW-JLHYYAGUSA-N    		 COc1cc(c(c(c1)OC)C=C2c3ccccc3NC2=O)OC; O
    =C2C(\c1ccccc1N2)=C\c3c(OC)cc(OC)cc3OC;
    COc1cc(c(c(c1)OC)\C=C\2/c3ccccc3NC2=O)OC
    ; COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc23)c(OC
    )c1; COc1cc(OC)c(C=C2C(=O)Nc3ccccc23)c(O
    C)c1    		 3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLENE]-INDOLIN-2-ONE;
    IC261
    23439
    IC2    		 1 C20 H17 F3 N4 O2 S InChI=1S/C20H17F3N4O2S/c1
    -19(2)17(28)27(13-5-7-14(
    8-6-13)30-20(21,22)23)18(
    29)26(19)11-12-10-25-16-1
    5(12)4-3-9-24-16/h3-10H,1
    1H2,1-2H3,(H,24,25);
    RLTCQGGOKJNJBI-UHFFFAOYSA-N    		 CC1(C(=O)N(C(=O)N1Cc2c[nH]c3c2cccn3)c4cc
    c(cc4)SC(F)(F)F)C; CC1(C)N(Cc2c[nH]c3ncc
    cc23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4    		 5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
    23440
    IC3    		 1 C11 H7 F3 N5 O2 InChI=1S/C11H7F3N5O2/c12-
    11(13,14)7-1-2-8(9(3-7)19
    (20)21)18-10(16)6(4-15)5-
    17-18/h1-3,5H,16H2,(H,20,
    21)/q+1;
    XSUKDZBLRKXERL-UHFFFAOYSA-N    		 FC(F)(F)c2cc(c(n1ncc(C#N)c1N)cc2)[N+](=O
    )O; Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)
    (F)F; c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c
    (cn2)C#N)N    		 [2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](hydroxy)oxoammonium
    23441
    IC4    		 2 C11 H13 Cu N3 O2 S InChI=1S/C11H15N3O2S.Cu/c
    1-14(2)11(17)13-12-7-8-5-
    4-6-9(16-3)10(8)15;/h4-7,
    15H,1-3H3,(H,13,17);/q;+2
    /p-2/b12-7+;;
    MSEJSUKQGLGJSC-RRAJOLSVSA-L    		 CN(C)C1=N[N+]2=Cc3cccc(c3O[Cu-]2S1)OC; C
    Oc1cccc2C=[N+]3N=C(S[Cu-]3Oc12)N(C)C    		 13-methoxy-~{N},~{N}-dimethyl-2-oxa-4-thia-6,7$l^{4}-diaza-3$l^{3}-cupratricyclo[7.4.0.0^{3,7}]trideca-1(9),5,7,10,12-pentaen-5-amine
    23442
    IC5
    ZINC000015521877    		 1 C11 H18 N5 O11 P2 InChI=1S/C11H17N5O11P2/c1
    -15-3-16(8-5(15)9(19)14-1
    1(12)13-8)10-7(18)6(17)4(
    26-10)2-25-29(23,24)27-28
    (20,21)22/h3-4,6-7,10,17-
    18H,2H2,1H3,(H5-,12,13,14
    ,19,20,21,22,23,24)/p+1/t
    4-,6-,7-,10-/m1/s1;
    SBASPRRECYVBRF-KQYNXXCUSA-O    		 Cn1c[n+]([CH]2O[CH](CO[P](O)(=O)O[P](O)(
    O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13; Cn
    1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(
    =O)(O)OP(=O)(O)O)O)O; Cn1c[n+]([C@@H]2O[
    C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[
    C@H]2O)c3N=C(N)NC(=O)c13; Cn1c[n+](c2c1C
    (=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O
    3)COP(=O)(O)OP(=O)(O)O)O)O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
    23443
    IC6    		 42 C18 H23 N3 O3 InChI=1S/C18H23N3O3/c22-1
    7(9-5-2-6-11-21-12-10-19-
    14-21)20-16(18(23)24)13-1
    5-7-3-1-4-8-15/h1,3-4,7-8
    ,10,12,14,16H,2,5-6,9,11,
    13H2,(H,20,22)(H,23,24)/t
    16-/m0/s1;
    OYGVDLQSBSMVFU-INIZCTEOSA-N    		 OC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCn2ccnc2;
    OC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCn2ccnc
    2; c1ccc(cc1)CC(C(=O)O)NC(=O)CCCCCn2ccnc
    2; c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCCn
    2ccnc2    		 (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid
    23444
    IC7    		 1 C27 H20 F3 N3 O5 S InChI=1S/C27H20F3N3O5S/c2
    8-27(29,30)18-5-11-21(12-
    6-18)38-39(35,36)23-13-22
    -24(16-3-9-20(34)10-4-16)
    25(26(23)37-22)17-1-7-19(
    8-2-17)33-15-31-14-32-33/
    h1-12,14-15,22-23,26,34H,
    13H2/t22-,23+,26+/m0/s1;
    BAFLJQNFEGUISN-PPJWLVRDSA-N    		 c1cc(ccc1C2=C(C3CC(C2O3)S(=O)(=O)Oc4ccc(
    cc4)C(F)(F)F)c5ccc(cc5)O)n6cncn6; c1cc(c
    cc1C2=C([C@@H]3C[C@H]([C@H]2O3)S(=O)(=O)
    Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)O)n6cncn6;
    Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O
    )(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc5)n6cnc
    n6; Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]
    3[S](=O)(=O)Oc4ccc(cc4)C(F)(F)F)c5ccc(cc
    5)n6cncn6    		 [4-(trifluoromethyl)phenyl] (1~{S},2~{R},4~{S})-5-(4-hydroxyphenyl)-6-[4-(1,2,4-triazol-1-yl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-sulfonate
    23445
    IC8
    CHEMBL1213082
    ZINC000003841590    		 1 C22 H19 N7 O InChI=1S/C22H19N7O/c1-13-
    6-3-4-9-16(13)29-17(27-15
    -8-5-7-14(2)18(15)22(29)3
    0)10-28-12-26-19-20(23)24
    -11-25-21(19)28/h3-9,11-1
    2H,10H2,1-2H3,(H2,23,24,2
    5);
    GNWHRHGTIBRNSM-UHFFFAOYSA-N    		 Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(
    N)ncnc45; Cc1ccccc1N2C(=Nc3cccc(c3C2=O)C
    )Cn4cnc5c4ncnc5N; O=C2N(c1ccccc1C)C(=Nc3
    cccc(c23)C)Cn4c5ncnc(c5nc4)N    		 2-[(6-AMINO-9H-PURIN-9-YL)METHYL]-5-METHYL-3-(2-METHYLPHENYL)QUINAZOLIN-4(3H)-ONE
    23446
    IC9
    ZINC000095921290    		 1 C10 H15 N O2 S InChI=1S/C10H15NO2S/c1-9-
    3-5-10(6-4-9)7-14(12,13)8
    -11-2/h3-6,11H,7-8H2,1-2H
    3;
    XASGHCUSPMUTIK-UHFFFAOYSA-N    		 CNC[S](=O)(=O)Cc1ccc(C)cc1; Cc1ccc(cc1)C
    S(=O)(=O)CNC; O=S(=O)(Cc1ccc(cc1)C)CNC    		 N-methyl-1-[(4-methylbenzyl)sulfonyl]methanamine
    23447
    ICA    		 3 C6 H7 Ca O7 InChI=1S/C6H7O7.Ca.H/c7-3
    (8)1-2(5(10)11)4(9)6(12)1
    3;;/h2,4H,1H2,(H,7,8)(H,1
    0,11)(H,12,13);;/q-1;+1;/
    t2-,4+;;/m0../s1;
    AHEGTOWQUJMCIO-YCWPWOODSA-N    		 OC(=O)C[CH]([CH](O[Ca])C(O)=O)C(O)=O; OC
    (=O)C[C@@H]([C@@H](O[Ca])C(O)=O)C(O)=O;
    C(C(C(C(=O)O)O[Ca])C(=O)O)C(=O)O; C([C@@
    H]([C@H](C(=O)O)O[Ca])C(=O)O)C(=O)O    		 ISOCITRATE CALCIUM COMPLEX
    23448
    ICB
    CHEMBL278390
    ZINC000000145536    		 14 C9 H7 N O2 InChI=1S/C9H7NO2/c11-9(12
    )8-5-6-3-1-2-4-7(6)10-8/h
    1-5,10H,(H,11,12);
    HCUARRIEZVDMPT-UHFFFAOYSA-N    		 O=C(O)c2cc1ccccc1n2; c1ccc2c(c1)cc([nH]2
    )C(=O)O; OC(=O)c1[nH]c2ccccc2c1    		 1H-indole-2-carboxylic acid
    23449
    ICC
    CHEMBL276218
    ZINC000005133576    		 6 C6 H11 N O InChI=1S/C6H11NO/c8-6-4-2
    -1-3-5-7-6/h1-5H2,(H,7,8);
    JBKVHLHDHHXQEQ-UHFFFAOYSA-N    		 C1CCC(=O)NCC1; O=C1CCCCCN1; O=C1NCCCCC1 azepan-2-one
    23450
    ICD
    CHEMBL53292
    DB08942
    ZINC000049538599    		 4 C14 H13 N3 O5 S InChI=1S/C14H13N3O5S/c1-8
    -7-11(16-22-8)15-14(19)12
    -13(18)9-5-3-4-6-10(9)23(
    20,21)17(12)2/h3-7,18H,1-
    2H3,(H,15,16,19);
    YYUAYBYLJSNDCX-UHFFFAOYSA-N    		 Cc1cc(no1)NC(=O)C2=C(c3ccccc3S(=O)(=O)[N
    @]2C)O; Cc1cc(no1)NC(=O)C2=C(c3ccccc3S(=
    O)(=O)N2C)O; CN1C(=C(O)c2ccccc2[S]1(=O)=
    O)C(=O)Nc3cc(C)on3; O=C(C2=C(O)c1c(cccc1
    )S(=O)(=O)N2C)Nc3noc(c3)C    		 4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide;
    Isoxicam
    23451
    ICE    		 7 C Fe7 Mo S8 InChI=1S/C.7Fe.Mo.8S;
    BJBPMDQXUSSDMI-UHFFFAOYSA-N    		 S1|2[Fe]|3S4|[Fe]15S[Fe]67S8|[Fe]9S%10|[
    Mo]8S6|[Fe]%10%11S[Fe@]4%12S|3[Fe]|2[C]5
    79%11%12; C12345[Fe]6[S]7[Fe]18S[Fe]29[S
    ]1[Fe]3[S]2[Fe]4([S]9[Mo]12)S[Fe]51[S]6[
    Fe]7[S]81; S1|2[Fe]|3S4|[Fe]15S[Fe]67S8|
    [Fe]9S%10|[Mo]8S6|[Fe]%10%11S[Fe]4%12S|3
    [Fe]|2[C]579%11%12    		 iron-sulfur-molybdenum cluster with interstitial carbon
    23452
    ICF
    ZINC000003812960    		 2 C3 H2 Cl F5 O InChI=1S/C3H2ClF5O/c4-1(3
    (7,8)9)10-2(5)6/h1-2H/t1-
    /m1/s1;
    PIWKPBJCKXDKJR-PVQJCKRUSA-N    		 C(C(F)(F)F)(OC(F)F)Cl; FC(F)O[C@@H](Cl)C
    (F)(F)F; FC(F)O[CH](Cl)C(F)(F)F; [C@H](C
    (F)(F)F)(OC(F)F)Cl; (2S)-2-chloro-2-(dif
    luoromethoxy)-1,1,1-trifluoroethane    		 1-CHLORO-2,2,2-TRIFLUOROETHYL DIFLUOROMETHYL ETHER;
    ISOFLURANE
    23453
    ICG    		 2 C Fe7 Mo S8 Se InChI=1S/C.7Fe.Mo.8S.Se;
    FNMFDDWWTZZVEY-UHFFFAOYSA-N    		 S1[Fe]S[Fe]23S[Fe]4S[Fe]5[Se][Fe](S2)[C]
    3456[Fe]1S[Fe]67S[Mo]S7; C12345[Fe@]67S[
    Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4
    ([S]23)[Se][Fe]52[S]8[Mo]9[S]12; S1[Fe]S
    [Fe@]23S[Fe]4S[Fe]5[Se][Fe](S2)[C]3456[F
    e]1S[Fe]67S[Mo]S7; C12345[Fe]67S[Fe]18[S
    ]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)
    [Se][Fe]52[S]8[Mo]9[S]12    		 iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated
    23454
    ICH    		 2 C Fe7 Mo S6 Se3 InChI=1S/C.7Fe.Mo.6S.3Se;
    WTYUMBSEMHMDAI-UHFFFAOYSA-N    		 C12345[Fe]67[S]8[Fe]19[S]1[Fe]8[S]6[Fe]2
    1[Se][Fe]31[S]2[Fe]4([Se]7)[S]3[Fe]5([S]
    1[Mo]32)[Se]9; S1[Fe]S[Fe@@]23S[Fe]4[Se]
    [Fe]5S[Fe@@]67S[Mo]S[Fe]([Se]2)[C]3456[F
    e]1[Se]7; S1[Fe]S[Fe]23S[Fe]4[Se][Fe]5S[
    Fe]67S[Mo]S[Fe]([Se]2)[C]3456[Fe]1[Se]7    		 iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated
    23455
    ICI    		 0 C6 H8 O7 InChI=1/C6H8O7/c7-3(8)1-2
    (5(10)11)4(9)6(12)13/h2,4
    ,9H,1H2,(H,7,8)(H,10,11)(
    H,12,13)/t2-,4+/m0/s1/f/h
    7,10,12H;
    ODBLHEXUDAPZAU-AORVBZGWDC    		 O=C(O)C(CC(=O)O)C(O)C(=O)O; C(C(C(C(=O)O
    )O)C(=O)O)C(=O)O; O[CH]([CH](CC(O)=O)C(O
    )=O)C(O)=O; O[C@H]([C@H](CC(O)=O)C(O)=O)
    C(O)=O; C([C@@H]([C@H](C(=O)O)O)C(=O)O)C
    (=O)O    		 ISOCITRIC ACID
    23456
    ICJ
    CHEMBL454142
    ZINC000044359461    		 1 C31 H52 O3 InChI=1S/C31H52O3/c1-7-8-
    10-24(18-29(33)20(2)3)21(
    4)27-14-15-28-23(11-9-16-
    31(27,28)6)12-13-25-17-26
    (32)19-30(34)22(25)5/h12-
    13,20-21,24,26-30,32-34H,
    5,7-11,14-19H2,1-4,6H3/b2
    3-12+,25-13-/t21-,24+,26-
    ,27-,28+,29-,30+,31-/m1/s
    1;
    CJFXAKUNOBKWSJ-ZUNQKOJFSA-N    		 CCCC[C@@H](C[C@@H](O)C(C)C)[C@@H](C)[C@H
    ]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](
    O)C[C@H](O)C3=C; CCCC[C@@H](C[C@H](C(C)C
    )O)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C
    2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C; OC3
    C(=C)\C(=C/C=C1\CCCC2(C)C(C(C)C(CCCC)CC(
    O)C(C)C)CCC12)CC(O)C3; CCCCC(CC(C(C)C)O)
    C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
    ; CCCC[CH](C[CH](O)C(C)C)[CH](C)[CH]1CC[
    CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3
    =C    		 (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2S,4R)-2-butyl-4-hydroxy-1,5-dimethylhexyl]-7a-methyloctahydro-4H-inden-4-yli dene}ethylidene]-4-methylidenecyclohexane-1,3-diol;
    22S-butyl-1a,24R-dihydroxyvitamin D3
    23457
    ICK    		 4 C18 H12 Cl N5 O InChI=1S/C18H12ClN5O/c19-
    15-10-13(6-8-20-15)18(25)
    21-14-7-9-24-16(11-14)22-
    17(23-24)12-4-2-1-3-5-12/
    h1-11H,(H,21,25);
    HQTXKSXQXTUSOK-UHFFFAOYSA-N    		 Clc1cc(ccn1)C(=O)Nc2ccn3nc(nc3c2)c4ccccc
    4; Clc1nccc(c1)C(=O)Nc1ccn2nc(nc2c1)c1cc
    ccc1; c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4c
    cnc(c4)Cl    		 2-chloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
    23458
    ICL
    DB07956
    ZINC000006762808    		 1 C17 H23 Cl N2 O4 InChI=1S/C17H23ClN2O4/c1-
    10(2)14(20-16(23)24-17(3,
    4)5)15(22)19-13-8-6-7-12(
    18)11(13)9-21/h6-10,14H,1
    -5H3,(H,19,22)(H,20,23)/t
    14-/m0/s1;
    GBHYPZDGTWSQFR-AWEZNQCLSA-N    		 CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(
    Cl)c1C=O; CC(C)[C@@H](C(=O)Nc1cccc(c1C=O
    )Cl)NC(=O)OC(C)(C)C; CC(C)[CH](NC(=O)OC(
    C)(C)C)C(=O)Nc1cccc(Cl)c1C=O; O=Cc1c(ccc
    c1Cl)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C; CC(C
    )C(C(=O)Nc1cccc(c1C=O)Cl)NC(=O)OC(C)(C)C    		 [1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER
    23459
    ICN
    ZINC000016051693    		 1 C6 H11 N O InChI=1S/C6H11NO/c1-5(2)6
    (3,8)4-7/h5,8H,1-3H3/t6-/
    m1/s1;
    QCKRFEBWZBKGTR-ZCFIWIBFSA-N    		 CC(C)[C@@](C)(C#N)O; N#CC(O)(C)C(C)C; CC
    (C)C(C)(C#N)O; CC(C)[C@](C)(O)C#N; CC(C)
    [C](C)(O)C#N    		 (S)-2-HYDROXY-2,3-DIMETHYLBUTANENITRILE
    23460
    ICO
    CHEMBL387527
    ZINC000000158741    		 7 C9 H7 N O2 InChI=1S/C9H7NO2/c11-9(12
    )7-5-10-8-4-2-1-3-6(7)8/h
    1-5,10H,(H,11,12);
    KMAKOBLIOCQGJP-UHFFFAOYSA-N    		 OC(=O)c1c[nH]c2ccccc12; O=C(O)c2c1ccccc1
    nc2; c1ccc2c(c1)c(c[nH]2)C(=O)O    		 1H-INDOLE-3-CARBOXYLIC ACID
    23461
    ICP
    DB01788    		 4 C6 H7 N3 InChI=1S/C6H7N3/c1-4-3-8-
    5(2)9-6(4)7/h3,7H,1H2,2H3;
    AXFPKNUSOMMYRV-UHFFFAOYSA-N    		 [N@H]=C/1N=C(N=CC\1=C)C; CC1=NC(=N)C(=C)
    C=N1    		 2-METHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE;
    4-IMINO-5-METHIDYL-2-METHYLPYRIMIDINE
    23462
    ICQ
    CHEMBL2005186
    DB16703
    ZINC000063298464    		 1 C26 H24 N6 O2 InChI=1S/C26H24N6O2/c1-16
    (2)28-24(33)15-34-20-7-5-
    6-17(13-20)25-30-23-9-4-3
    -8-21(23)26(31-25)29-19-1
    0-11-22-18(12-19)14-27-32
    -22/h3-14,16H,15H2,1-2H3,
    (H,27,32)(H,28,33)(H,29,3
    0,31);
    GKHIVNAUVKXIIY-UHFFFAOYSA-N    		 CC(C)NC(=O)COc1cccc(c1)c2nc3ccccc3c(n2)N
    c4ccc5c(c4)cn[nH]5; CC(C)NC(=O)COc1cccc(
    c1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2    		 2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide
    23463
    ICR    		 1 C9 H14 N3 O9 P InChI=1S/C9H14N3O9P/c10-7
    -4(9(15)16)11-2-12(7)8-6(
    14)5(13)3(21-8)1-20-22(17
    ,18)19/h2-6,8,10,13-14H,1
    H2,(H,15,16)(H2,17,18,19)
    /b10-7-/t3-,4-,5-,6-,8-/m
    1/s1;
    WYRPDIVLQIXBHB-IUONDULESA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2
    C=N[CH](C(O)=O)C2=N; [H]/N=C\1/[C@@H](N=
    CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(
    O)O)O)O)C(=O)O; O[C@H]1[C@@H](O)[C@@H](O
    [C@@H]1CO[P](O)(O)=O)N2C=N[C@@H](C(O)=O)
    C2=N; [H]N=C1C(N=CN1C2C(C(C(O2)COP(=O)(O
    )O)O)O)C(=O)O; O=C(O)C1N=CN(C1=[N@H])C2O
    C(C(O)C2O)COP(=O)(O)O    		 (4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-4,5-DIHYDRO-1H-IMIDAZOLE-4-CARBOXYLIC ACID
    23464
    ICS    		 112 C Fe7 Mo S9 InChI=1S/C.7Fe.Mo.9S;
    DDQFAOMIVKLFON-UHFFFAOYSA-N    		 S1|2[Fe]|3S4|[Fe]15S[Fe]67S|8[Mo]9|S%10[
    Fe]%11|8S[Fe]%12|2S|3[Fe]4%13S[Fe]%10(|S
    69)[C]57%11%12%13; C12345[Fe]67S[Fe]18[S
    ]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)
    S[Fe]52[S]8[Mo]9[S]12    		 iron-sulfur-molybdenum cluster with interstitial carbon
    23465
    ICT
    CHEMBL390356
    ZINC000000895179    		 0 C6 H8 O7 InChI=1S/C6H8O7/c7-3(8)1-
    2(5(10)11)4(9)6(12)13/h2,
    4,9H,1H2,(H,7,8)(H,10,11)
    (H,12,13)/t2-,4+/m0/s1;
    ODBLHEXUDAPZAU-ZAFYKAAXSA-N    		 O=C(O)C(CC(=O)O)C(O)C(=O)O; C(C(C(C(=O)O
    )O)C(=O)O)C(=O)O; O[CH]([CH](CC(O)=O)C(O
    )=O)C(O)=O; O[C@H]([C@H](CC(O)=O)C(O)=O)
    C(O)=O; C([C@@H]([C@H](C(=O)O)O)C(=O)O)C
    (=O)O    		 ISOCITRIC ACID
    23466
    ICU
    DB07957
    ZINC000003580982    		 1 C12 H13 N O6 InChI=1S/C12H13NO6/c1-6(1
    4)19-10(12(17)18-2)8-4-3-
    7(13)5-9(8)11(15)16/h3-5,
    10H,13H2,1-2H3,(H,15,16)/
    t10-/m1/s1;
    DWYLZBJDRMVVPU-SNVBAGLBSA-N    		 COC(=O)[CH](OC(C)=O)c1ccc(N)cc1C(O)=O; O
    =C(OC)C(OC(=O)C)c1c(cc(N)cc1)C(=O)O; CC(
    =O)OC(c1ccc(cc1C(=O)O)N)C(=O)OC; COC(=O)
    [C@H](OC(C)=O)c1ccc(N)cc1C(O)=O; CC(=O)O
    [C@H](c1ccc(cc1C(=O)O)N)C(=O)OC    		 METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE
    23467
    ICV    		 1 C20 H17 F3 N4 O4 S InChI=1S/C20H17F3N4O4S/c1
    -19(2)17(28)27(13-3-5-14(
    6-4-13)32(30,31)20(21,22)
    23)18(29)26(19)11-12-7-9-
    24-16-15(12)8-10-25-16/h3
    -10H,11H2,1-2H3,(H,24,25);
    JAHKQGZQKJPULJ-UHFFFAOYSA-N    		 CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4cc
    c(cc4)S(=O)(=O)C(F)(F)F)C; CC1(C)N(Cc2cc
    nc3[nH]ccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=
    O)(=O)C(F)(F)F    		 5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
    23468
    ICW    		 4 C21 H22 N6 InChI=1S/C21H22N6/c1-14-1
    2-17(16-8-9-16)23-21-24-1
    9(25-27(14)21)10-11-20-22
    -18(13-26(20)2)15-6-4-3-5
    -7-15/h3-7,12-13,16H,8-11
    H2,1-2H3;
    RFRONYIRVUVCOB-UHFFFAOYSA-N    		 Cn1cc(nc1CCc1nc2nc(cc(C)n2n1)C1CC1)c1ccc
    cc1; Cc1cc(nc2n1nc(n2)CCc3nc(cn3C)c4cccc
    c4)C5CC5; Cn1cc(nc1CCc2nn3c(C)cc(nc3n2)C
    4CC4)c5ccccc5    		 (8S)-5-cyclopropyl-7-methyl-2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine
    23469
    ICX
    CHEMBL520875
    ZINC000040424060    		 2 C23 H25 I N2 O4 InChI=1S/C23H25IN2O4/c1-3
    0-22(28)16-26-21(27)5-3-2
    -4-14-25-23(29)19-10-6-17
    (7-11-19)15-18-8-12-20(24
    )13-9-18/h4,6-14H,2-3,5,1
    5-16H2,1H3,(H,25,29)(H,26
    ,27)/b14-4-;
    GJXNVOLPXGNHOU-CPSFFCFKSA-N    		 COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(cc1)Cc2c
    cc(cc2)I; COC(=O)CNC(=O)CCC\C=C/NC(=O)c1
    ccc(Cc2ccc(I)cc2)cc1; Ic1ccc(cc1)Cc2ccc(
    C(=O)N\C=C/CCCC(=O)NCC(=O)OC)cc2; COC(=O
    )CNC(=O)CCC\C=C/NC(=O)c1ccc(cc1)Cc2ccc(c
    c2)I; COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(Cc
    2ccc(I)cc2)cc1    		 methyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}amino)hex-5-enoyl]glycinate
    23470
    ICY
    ZINC000098209020    		 0 C10 H12 I N O2 S InChI=1S/C10H12INO2S/c11-
    8-4-2-1-3-7(8)5-15-6-9(12
    )10(13)14/h1-4,9H,5-6,12H
    2,(H,13,14)/t9-/m0/s1;
    XHWAHEVCRYZSBB-VIFPVBQESA-N    		 Ic1ccccc1CSCC(C(=O)O)N; c1ccc(c(c1)CSCC(
    C(=O)O)N)I; N[C@@H](CSCc1ccccc1I)C(O)=O;
    c1ccc(c(c1)CSC[C@@H](C(=O)O)N)I; N[CH](
    CSCc1ccccc1I)C(O)=O    		 S-(2-iodobenzyl)-L-cysteine
    23471
    ICZ    		 1 C Fe7 Mo S7 InChI=1S/C.7Fe.Mo.7S;
    BCCRTSRPWONJBV-UHFFFAOYSA-N    		 C12345[Fe]6[S]7[Fe]1[S]8[Fe]7[S]6[Fe]28S
    [Fe]39[S]1[Fe]4[S]2[Fe]5[S]9[Mo]21; S1[F
    e]S[Fe]2S[Fe]3S[Fe]4S[Mo]5S[Fe][C]234([F
    e]1)[Fe]S5    		 iron-sulfur-molybdenum cluster with interstitial carbon
    23472
    ID0
    ZINC000075337264    		 2 C9 H13 N3 O InChI=1S/C9H13N3O/c1-10-9
    (13)8-6-4-2-3-5-7(6)11-12
    -8/h2-5H2,1H3,(H,10,13)(H
    ,11,12);
    WWXNJFGNHRDWHB-UHFFFAOYSA-N    		 CNC(=O)c1n[nH]c2CCCCc12; CNC(=O)c1c2c([n
    H]n1)CCCC2    		 N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
    23473
    ID1
    ZINC000584905603    		 27 C12 H19 N3 O4 S InChI=1S/C12H19N3O4S/c1-7
    (17)8(5-16)9-4-10(11(15-9
    )12(18)19)20-3-2-14-6-13/
    h5-10,17H,2-4H2,1H3,(H2,1
    3,14)(H,18,19)/t7-,8-,9-,
    10-/m1/s1;
    NIJGFQHESQFJAG-ZYUZMQFOSA-N    		 C[CH](O)[CH](C=O)[CH]1C[CH](SCCN=CN)C(=N
    1)C(O)=O; CC(C(C=O)C1CC(C(=N1)C(=O)O)SCC
    N=CN)O; C[C@H]([C@@H](C=O)[C@H]1C[C@H](C
    (=N1)C(=O)O)SCC/N=C\N)O; C[C@@H](O)[C@@H
    ](C=O)[C@H]1C[C@@H](SCCN=CN)C(=N1)C(O)=O    		 Imipenem
    23474
    ID2
    CHEMBL788
    DB00249
    ZINC000003834173    		 2 C9 H11 I N2 O5 InChI=1S/C9H11IN2O5/c10-4
    -2-12(9(16)11-8(4)15)7-1-
    5(14)6(3-13)17-7/h2,5-7,1
    3-14H,1,3H2,(H,11,15,16)/
    t5-,6+,7+/m0/s1;
    XQFRJNBWHJMXHO-RRKCRQDMSA-N    		 OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(I)C(=O)NC
    2=O; IC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO
    ; C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O
    )I)CO)O; OC[CH]1O[CH](C[CH]1O)N2C=C(I)C(
    =O)NC2=O; C1C(C(OC1N2C=C(C(=O)NC2=O)I)CO
    )O    		 5-IODODEOXYURIDINE
    23475
    ID3
    CHEMBL559945
    ZINC000003881456    		 3 C13 H20 O InChI=1S/C13H20O/c1-10-6-
    5-9-13(3,4)12(10)8-7-11(2
    )14/h7-8H,5-6,9H2,1-4H3/b
    8-7+;
    PSQYTAPXSHCGMF-BQYQJAHWSA-N    		 CC(=O)/C=C/C1=C(C)CCCC1(C)C; CC(=O)C=CC1
    =C(C)CCCC1(C)C; CC1=C(C(CCC1)(C)C)C=CC(=
    O)C; CC1=C(C(CCC1)(C)C)/C=C/C(=O)C; O=C(
    \C=C\C1=C(C)CCCC1(C)C)C    		 (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one;
    beta-ionone
    23476
    ID4
    ZINC000095920655    		 1 C15 H16 F4 N4 O2 S InChI=1S/C15H16F4N4O2S/c1
    6-10-12(18)15(26(20,24)25
    )13(19)11(17)14(10)23-7-9
    (21-22-23)6-8-4-2-1-3-5-8
    /h7-8H,1-6H2,(H2,20,24,25
    );
    AKKBBWYMCAYCPJ-UHFFFAOYSA-N    		 O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)CC3
    CCCCC3)N; N[S](=O)(=O)c1c(F)c(F)c(n2cc(C
    C3CCCCC3)nn2)c(F)c1F; c1c(nnn1c2c(c(c(c(
    c2F)F)S(=O)(=O)N)F)F)CC3CCCCC3    		 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
    23477
    ID5
    CHEMBL399598
    DB02834
    ZINC000012080872    		 2 C17 H10 F4 N2 O4 S InChI=1S/C17H10F4N2O4S/c1
    8-7-1-2-8(11(3-7)27-6-13(
    24)25)17(26)22-5-12-23-15
    -14(21)9(19)4-10(20)16(15
    )28-12/h1-4H,5-6H2,(H,22,
    26)(H,24,25);
    ZCAGEXZTORJQDZ-UHFFFAOYSA-N    		 OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3c(F)cc(F)
    c(F)c3n2; c1cc(c(cc1F)OCC(=O)O)C(=O)NCc2
    nc3c(c(cc(c3s2)F)F)F; Fc1ccc(c(OCC(=O)O)
    c1)C(=O)NCc2nc3c(F)c(F)cc(F)c3s2    		 [5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID;
    IDD552
    23478
    ID6
    ZINC000000054455    		 2 C20 H20 Cl N O2 InChI=1S/C20H20ClNO2/c1-4
    -24-18-7-5-6-17(23)19-13(
    2)22(14(3)20(18)19)12-15-
    8-10-16(21)11-9-15/h5-11H
    ,4,12H2,1-3H3;
    PTQJXFLYSQXYEP-UHFFFAOYSA-N    		 Clc1ccc(cc1)Cn3c(c2c(C(OCC)=CC=CC2=O)c3C
    )C; CCOC1=CC=CC(=O)c2c1c(n(c2C)Cc3ccc(cc
    3)Cl)C; CCOC1=CC=CC(=O)c2c(C)n(Cc3ccc(Cl
    )cc3)c(C)c12    		 2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
    23479
    ID7
    CHEMBL77575
    ZINC000002141051    		 1 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6(9)
    5-2-1-3-7-4-5/h5,7H,1-4H2
    ,(H,8,9)/t5-/m1/s1;
    XJLSEXAGTJCILF-RXMQYKEDSA-N    		 OC(=O)[C@@H]1CCCNC1; C1CC(CNC1)C(=O)O; C
    1C[C@H](CNC1)C(=O)O; OC(=O)[CH]1CCCNC1    		 (3R)-piperidine-3-carboxylic acid;
    (R)-nipecotic acid
    23480
    ID8
    CHEMBL686
    DB00784
    ZINC000000020241    		 7 C15 H15 N O2 InChI=1S/C15H15NO2/c1-10-
    6-5-9-13(11(10)2)16-14-8-
    4-3-7-12(14)15(17)18/h3-9
    ,16H,1-2H3,(H,17,18);
    HYYBABOKPJLUIN-UHFFFAOYSA-N    		 Cc1cccc(c1C)Nc2ccccc2C(=O)O; Cc1cccc(Nc2
    ccccc2C(O)=O)c1C; O=C(O)c2c(Nc1cccc(c1C)
    C)cccc2    		 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID;
    MEFENAMIC ACID
    23481
    ID9    		 4 C19 H19 N5 O InChI=1S/C19H19N5O/c1-13-
    14(2)24-17(20-13)9-10-19(
    22-24)25-12-18-21-16(11-2
    3(18)3)15-7-5-4-6-8-15/h4
    -11H,12H2,1-3H3;
    QXYBYVXOVCAYLM-UHFFFAOYSA-N    		 Cn1cc(nc1COc2ccc3nc(C)c(C)n3n2)c4ccccc4;
    Cc1c(n2c(n1)ccc(n2)OCc3nc(cn3C)c4ccccc4
    )C; Cn1cc(nc1COc1ccc2nc(C)c(C)n2n1)c1ccc
    cc1    		 (4R)-2,3-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]imidazo[1,2-b]pyridazine
    23482
    IDA
    DB07958
    ZINC000002047480    		 1 C15 H18 N2 O3 InChI=1S/C15H18N2O3/c1-2-
    3-9-4-10-6-12(8-13(16)18)
    17-15(10)11(5-9)7-14(19)2
    0/h4-6,17H,2-3,7-8H2,1H3,
    (H2,16,18)(H,19,20);
    OMLOGGCSARAIGZ-UHFFFAOYSA-N    		 CCCc1cc2cc([nH]c2c(c1)CC(=O)O)CC(=O)N; O
    =C(O)Cc1cc(cc2c1nc(c2)CC(=O)N)CCC; CCCc1
    cc(CC(O)=O)c2[nH]c(CC(N)=O)cc2c1    		 (2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID
    23483
    IDB
    CHEMBL1165268
    DB04711    		 2 C20 H14 I6 N2 O6 InChI=1S/C20H14I6N2O6/c21
    -7-5-9(23)17(15(25)13(7)1
    9(31)32)27-11(29)3-1-2-4-
    12(30)28-18-10(24)6-8(22)
    14(16(18)26)20(33)34/h5-6
    H,1-4H2,(H,27,29)(H,28,30
    )(H,31,32)(H,33,34);
    FFINMCNLQNTKLU-UHFFFAOYSA-N    		 c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c
    2I)C(=O)O)I)I)I)C(=O)O)I; OC(=O)c1c(I)cc
    (I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(O)=O
    )c2I)c1I; O=C(Nc1c(I)c(c(I)cc1I)C(=O)O)C
    CCCC(=O)Nc2c(I)c(C(=O)O)c(I)cc2I    		 3-[5-[(3-CARBOXY-2,4,6-TRIIODO-PHENYL)CARBAMOYL]PENTANOYLAMINO]-2,4,6-TRIIODO-BENZOIC ACID;
    3,3'-[(1,6-DIOXOHEXANE-1,6-DIYL)DIIMINO]BIS(2,4,6-TRIIODOBENZOIC ACID)
    23484
    IDC
    DB02017
    ZINC000032307676    		 4 C14 H22 N2 O9 InChI=1S/C14H22N2O9/c17-3
    -5-12(9(21)10(22)13-15-1-
    2-16(5)13)25-14-11(23)8(2
    0)7(19)6(4-18)24-14/h1-2,
    5-12,14,17-23H,3-4H2/t5-,
    6-,7-,8+,9-,10-,11-,12-,1
    4+/m1/s1;
    CSXOUJBOYXGFCL-OFKZETBZSA-N    		 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)
    c3nccn3[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]
    1O; c1cn2c(n1)C(C(C(C2CO)OC3C(C(C(C(O3)C
    O)O)O)O)O)O; c1cn2c(n1)[C@@H]([C@H]([C@@
    H]([C@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H]([
    C@H](O3)CO)O)O)O)O)O; OC[CH]1O[CH](O[CH]
    2[CH](O)[CH](O)c3nccn3[CH]2CO)[CH](O)[CH
    ](O)[CH]1O; O(C2C(O)C(O)c1nccn1C2CO)C3OC
    (C(O)C(O)C3O)CO    		 (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucopyranoside;
    5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDIN-6YL-7,8-DIOL-GLUCOPYRANOSIDE;
    IMIDAZOLE-DERIVED CELLOBIOSE;
    (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucoside;
    (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl D-glucoside;
    (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl glucoside
    23485
    IDD
    DB02862
    ZINC000033821368    		 2 C14 H16 N2 O4 InChI=1S/C14H16N2O4/c17-7
    -10-11(18)12(19)13(20)14-
    15-9(6-16(10)14)8-4-2-1-3
    -5-8/h1-6,10-13,17-20H,7H
    2/t10-,11-,12+,13-/m1/s1;
    DLVNFMROYKHANV-FVCCEPFGSA-N    		 OC[CH]1[CH](O)[CH](O)[CH](O)c2nc(cn12)c3
    ccccc3; c1ccc(cc1)c2cn3c(n2)C(C(C(C3CO)O
    )O)O; c1ccc(cc1)c2cn3c(n2)[C@@H]([C@H]([
    C@@H]([C@H]3CO)O)O)O; OC[C@@H]1[C@@H](O)
    [C@H](O)[C@@H](O)c2nc(cn12)c3ccccc3; OC2
    c1nc(cn1C(C(O)C2O)CO)c3ccccc3    		 (5R,6R,7S,8S)-5-(HYDROXYMETHYL)-2-PHENYL-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
    GLUCO-PHENYLIMIDAZOLE
    23486
    IDE
    DB04712
    ZINC000012504476    		 3 C15 H19 N3 O4 InChI=1S/C15H19N3O4/c19-8
    -11-12(20)13(21)14(22)15-
    17-10(7-18(11)15)6-16-9-4
    -2-1-3-5-9/h1-5,7,11-14,1
    6,19-22H,6,8H2/t11-,12-,1
    3+,14-/m1/s1;
    ADKWVGPRAQKVKB-YIYPIFLZSA-N    		 c1ccc(cc1)NCc2cn3c(n2)[C@@H]([C@H]([C@@H
    ]([C@H]3CO)O)O)O; c1ccc(cc1)NCc2cn3c(n2)
    C(C(C(C3CO)O)O)O; OC[CH]1[CH](O)[CH](O)[
    CH](O)c2nc(CNc3ccccc3)cn12; OC2c1nc(cn1C
    (C(O)C2O)CO)CNc3ccccc3; OC[C@@H]1[C@@H](
    O)[C@H](O)[C@@H](O)c2nc(CNc3ccccc3)cn12    		 (5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(HYDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
    ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE
    23487
    IDF
    ZINC000095921356    		 2 C6 H8 F2 O6 InChI=1S/C6H8F2O6/c7-4-2(
    10)1(9)3(11)6(8,14-4)5(12
    )13/h1-4,9-11H,(H,12,13)/
    t1-,2-,3+,4-,6-/m1/s1;
    NQKZMBDISJYOPD-ORELYVPDSA-N    		 FC1OC(F)(C(=O)O)C(O)C(O)C1O; O[C@H]1[C@H
    ](F)O[C@](F)([C@@H](O)[C@@H]1O)C(O)=O; [
    C@H]1([C@H]([C@@H](O[C@]([C@H]1O)(C(=O)O
    )F)F)O)O; C1(C(C(OC(C1O)(C(=O)O)F)F)O)O;
    O[CH]1[CH](F)O[C](F)([CH](O)[CH]1O)C(O)
    =O    		 5-fluoro-alpha-L-idopyranosyluronic acid fluoride;
    5-fluoro-alpha-L-idosyluronic acid fluoride;
    5-fluoro-L-idosyluronic acid fluoride;
    5-fluoro-idosyluronic acid fluoride
    23488
    IDG
    ZINC000005830452    		 0 C6 H14 N2 O4 InChI=1S/C6H14N2O4/c7-1-2
    -4(9)5(10)3(8)6(11)12-2/h
    2-6,9-11H,1,7-8H2/t2-,3+,
    4+,5+,6-/m0/s1;
    SQTHUUHOUPJYLK-BSQWINAVSA-N    		 C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)
    O)O)N; NC[CH]1O[CH](O)[CH](N)[CH](O)[CH]
    1O; C(C1C(C(C(C(O1)O)N)O)O)N; NC[C@@H]1O
    [C@H](O)[C@H](N)[C@@H](O)[C@@H]1O; OC1C(
    O)C(OC(O)C1N)CN    		 2,6-diamino-2,6-dideoxy-beta-L-idopyranose;
    O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSE;
    2,6-diamino-2,6-dideoxy-beta-L-idose;
    2,6-diamino-2,6-dideoxy-L-idose;
    2,6-diamino-2,6-dideoxy-idose
    23489
    IDH
    DB02303    		 2 C4 H5 I N2 O2 InChI=1S/C4H5IN2O2/c5-2-1
    -6-4(9)7-3(2)8/h2H,1H2,(H
    2,6,7,8,9)/t2-/m0/s1;
    YGKCTZPSAOUUMT-REOHCLBHSA-N    		 C1C(C(=O)NC(=O)N1)I; I[C@H]1CNC(=O)NC1=O
    ; C1[C@@H](C(=O)NC(=O)N1)I; I[CH]1CNC(=O
    )NC1=O; O=C1NC(=O)NCC1I    		 (5S)-5-IODODIHYDRO-2,4(1H,3H)-PYRIMIDINEDIONE
    23490
    IDI
    CHEMBL26828
    DB03824
    ZINC000012503940    		 2 C9 H10 I N InChI=1S/C9H10IN/c10-9-2-
    1-7-3-4-11-6-8(7)5-9/h1-2
    ,5,11H,3-4,6H2;
    FFCFXJXBXUOFIU-UHFFFAOYSA-N    		 Ic1ccc2CCNCc2c1; Ic1ccc2c(c1)CNCC2; c1cc
    2c(cc1I)CNCC2    		 7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
    23491
    IDJ
    CHEMBL510486
    ZINC000014818374    		 2 C6 H11 N O5 InChI=1S/C6H11NO5/c8-2-1-
    7-3(6(11)12)5(10)4(2)9/h2
    -5,7-10H,1H2,(H,11,12)/t2
    -,3+,4+,5+/m0/s1;
    ZHFMVVUVCALAMY-NRXMZTRTSA-N    		 O=C(O)C1NCC(O)C(O)C1O; O[C@H]1CN[C@H]([C
    @@H](O)[C@@H]1O)C(O)=O; C1C(C(C(C(N1)C(=
    O)O)O)O)O; O[CH]1CN[CH]([CH](O)[CH]1O)C(
    O)=O; C1[C@@H]([C@H]([C@@H]([C@@H](N1)C(
    =O)O)O)O)O    		 (2R,3R,4R,5S)-3,4,5-trihydroxypiperidine-2-carboxylic acid;
    [2R,3R,4R,5S]-2-carboxy-3,4,5-trihydroxy-piperidine
    23492
    IDK
    CHEMBL4534959
    ZINC000584905604    		 2 C21 H22 N4 O3 S InChI=1S/C21H22N4O3S/c26-
    21(14-6-7-14)22-20-18-9-8
    -16(11-19(18)23-24-20)15-
    2-1-3-17(10-15)25-29(27,2
    8)12-13-4-5-13/h1-3,8-11,
    13-14,25H,4-7,12H2,(H2,22
    ,23,24,26);
    USXZHEGWWNBLBI-UHFFFAOYSA-N    		 c1cc(cc(c1)NS(=O)(=O)CC2CC2)c3ccc4c(c3)[
    nH]nc4NC(=O)C5CC5; O=C(Nc1n[nH]c2cc(ccc1
    2)c3cccc(N[S](=O)(=O)CC4CC4)c3)C5CC5; c2
    (cccc(NS(=O)(CC1CC1)=O)c2)c5cc4nnc(NC(=O
    )C3CC3)c4cc5    		 N-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]cyclopropanecarboxamide
    23493
    IDL
    ZINC000087612805    		 1 C9 H8 N2 O2 InChI=1S/C9H8N2O2/c12-9(1
    3)5-7-6-10-8-3-1-2-4-11(7
    )8/h1-4,6H,5H2,(H,12,13);
    ZVBVKRNOISRONE-UHFFFAOYSA-N    		 OC(=O)Cc1cnc2ccccn12; c1ccn2c(c1)ncc2CC(
    =O)O; O=C(O)Cc1cnc2ccccn12    		 imidazo[1,2-a]pyridin-3-ylacetic acid
    23494
    IDM
    CHEMBL388803
    ZINC000000967454    		 3 C8 H9 N InChI=1S/C8H9N/c1-2-4-8-7
    (3-1)5-6-9-8/h1-4,9H,5-6H
    2;
    LPAGFVYQRIESJQ-UHFFFAOYSA-N    		 c1ccc2c(c1)CCN2; C1Cc2ccccc2N1; c1cccc2c
    1CCN2    		 INDOLINE
    23495
    IDN
    CHEMBL42208
    DB01691
    ZINC000006815463    		 2 C22 H22 N4 O2 InChI=1S/C22H22N4O2/c1-25
    -13-17(18-5-3-4-6-19(18)2
    5)14-26(2)21(28)10-7-15-1
    1-16-8-9-20(27)24-22(16)2
    3-12-15/h3-7,10-13H,8-9,1
    4H2,1-2H3,(H,23,24,27)/b1
    0-7+;
    VAZMNDXVXVUKFY-JXMROGBWSA-N    		 Cn1cc(c2c1cccc2)CN(C)C(=O)\C=C\c3cc4c(nc
    3)NC(=O)CC4; O=C2Nc1ncc(cc1CC2)\C=C\C(=O
    )N(C)Cc4c3ccccc3n(c4)C; Cn1cc(c2c1cccc2)
    CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)CC4; CN(Cc
    1cn(C)c2ccccc12)C(=O)C=Cc3cnc4NC(=O)CCc4
    c3; CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c3cnc
    4NC(=O)CCc4c3    		 (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE;
    INDOLE NAPHTHYRIDINONE
    23496
    IDO    		 0 I InChI=1/HI/h1H;
    XMBWDFGMSWQBCA-UHFFFAOYAO    		 [I]; [I-]; I IODO GROUP
    23497
    IDP
    CHEMBL1233551
    ZINC000004261903    		 11 C10 H14 N4 O11 P2 InChI=1S/C10H14N4O11P2/c1
    5-6-4(1-23-27(21,22)25-26
    (18,19)20)24-10(7(6)16)14
    -3-13-5-8(14)11-2-12-9(5)
    17/h2-4,6-7,10,15-16H,1H2
    ,(H,21,22)(H,11,12,17)(H2
    ,18,19,20)/t4-,6-,7-,10-/
    m1/s1;
    JPXZQMKKFWMMGK-KQYNXXCUSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@@](=O)(O)OP(=O)(O)O)O)O)N=CNC2=O; c1n
    c2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)
    O)N=CNC2=O; O[CH]1[CH](O)[CH](O[CH]1CO[P
    ](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23;
    O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O
    )(=O)O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23; O=
    P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=CNC1=O)
    C(O)C3O    		 INOSINE-5'-DIPHOSPHATE
    23498
    IDQ
    CHEMBL1271706
    ZINC000064513444    		 21 C22 H25 N5 InChI=1S/C22H25N5/c1-2-3-
    8-19-26-20-21(17-6-4-5-7-
    18(17)25-22(20)24)27(19)1
    4-16-11-9-15(13-23)10-12-
    16/h4-7,9-12H,2-3,8,13-14
    ,23H2,1H3,(H2,24,25);
    SDSKFWHQCNBICO-UHFFFAOYSA-N    		 CCCCc1nc2c(n1Cc3ccc(cc3)CN)c4ccccc4nc2N;
    CCCCc1nc2c(N)nc3ccccc3c2n1Cc4ccc(CN)cc4    		 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-imidazo[4,5-c]quinolin-4-amine
    23499
    IDR
    DB02945
    ZINC000004097162    		 19 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2-,3+,4+,6+/m0/s1;
    AEMOLEFTQBMNLQ-VCSGLWQLSA-N    		 O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)
    C(O)=O; [C@@H]1([C@@H]([C@@H](O[C@H]([C@
    @H]1O)O)C(=O)O)O)O; C1(C(C(OC(C1O)O)C(=O
    )O)O)O; O[CH]1O[CH]([CH](O)[CH](O)[CH]1O
    )C(O)=O; O=C(O)C1OC(O)C(O)C(O)C1O    		 alpha-L-idopyranuronic acid;
    alpha-L-iduronic acid;
    L-iduronic acid;
    iduronic acid
    23500
    IDS
    DB02264
    ZINC000004096028    		 106 C6 H10 O10 S InChI=1S/C6H10O10S/c7-1-2
    (8)4(16-17(12,13)14)6(11)
    15-3(1)5(9)10/h1-4,6-8,11
    H,(H,9,10)(H,12,13,14)/t1
    -,2-,3+,4+,6+/m0/s1;
    COJBCAMFZDFGFK-VCSGLWQLSA-N    		 C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O; [C
    @@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)
    (=O)O)O)C(=O)O)O)O; O[CH]1O[CH]([CH](O)[
    CH](O)[CH]1O[S](O)(=O)=O)C(O)=O; O[C@@H]
    1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](O)(=
    O)=O)C(O)=O; O=S(=O)(OC1C(O)C(O)C(OC1O)C
    (=O)O)O    		 2-O-sulfo-alpha-L-idopyranuronic acid;
    O2-SULFO-GLUCURONIC ACID;
    2-O-sulfo-alpha-L-iduronic acid;
    2-O-sulfo-L-iduronic acid;
    2-O-sulfo-iduronic acid
    23501
    IDT    		 0 C6 H8 O7 InChI=1/C6H8O7/c7-1-2(8)4
    (5(10)11)13-6(12)3(1)9/h1
    ,3,6-9,12H,(H,10,11)/t1-,
    3+,6+/m0/s1/f/h10H;
    BPCLKHIDDIVGBM-GAFHTIRDDP    		 O[CH]1OC(=C(O)[CH](O)[CH]1O)C(O)=O; O[C@
    @H]1OC(=C(O)[C@H](O)[C@H]1O)C(O)=O; C1(C
    (C(=C(OC1O)C(=O)O)O)O)O; [C@H]1([C@H](C(
    =C(O[C@H]1O)C(=O)O)O)O)O; O=C(O)C=1OC(O)
    C(O)C(O)C=1O    		 4,5-DEHYDRO-L-IDURONIC ACID
    23502
    IDU
    DB03935
    ZINC000034920355    		 5 C6 H10 O10 S InChI=1S/C6H10O10S/c7-1-2
    (8)4(16-17(12,13)14)6(11)
    15-3(1)5(9)10/h1-4,6-8,11
    H,(H,9,10)(H,12,13,14)/t1
    -,2+,3-,4-,6+/m1/s1;
    COJBCAMFZDFGFK-TVSWGBMESA-N    		 C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O; [C
    @@H]1([C@H]([C@@H](O[C@@H]([C@@H]1OS(=O)
    (=O)O)O)C(=O)O)O)O; O[C@H]1O[C@H]([C@H](
    O)[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O; O=
    C(O)C1OC(O)C(OS(=O)(=O)O)C(O)C1O; O[CH]1
    O[CH]([CH](O)[CH](O)[CH]1O[S](O)(=O)=O)C
    (O)=O    		 2-O-sulfo-beta-L-altropyranuronic acid;
    2-O-sulfo-beta-L-altruronic acid;
    2-O-sulfo-L-altruronic acid;
    2-O-sulfo-altruronic acid
    23503
    IDV
    CHEMBL4452360
    ZINC000584905601    		 2 C19 H21 N5 O3 S InChI=1S/C19H21N5O3S/c1-2
    4(2)28(26,27)23-15-5-3-4-
    13(10-15)14-8-9-16-17(11-
    14)21-22-18(16)20-19(25)1
    2-6-7-12/h3-5,8-12,23H,6-
    7H2,1-2H3,(H2,20,21,22,25
    );
    GXQWWDBZTZLIAJ-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)Nc1cccc(c1)c2ccc3c([nH]n
    c3NC(=O)C4CC4)c2; CN(C)S(=O)(=O)Nc1cccc(
    c1)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4; c1cc(c
    c(NS(=O)(N(C)C)=O)c1)c2cc4c(cc2)c(NC(=O)
    C3CC3)nn4    		 N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
    23504
    IDW    		 2 C20 H20 N8 O S InChI=1S/C20H20N8OS/c1-12
    -10-17(26-20-23-7-9-30-20
    )25-19(24-12)28-8-3-4-15(
    28)16-11-14(27-29-16)18-1
    3(2)21-5-6-22-18/h5-7,9-1
    1,15H,3-4,8H2,1-2H3,(H,23
    ,24,25,26)/t15-/m0/s1;
    FBNXQICSZNRHCD-HNNXBMFYSA-N    		 Cc1cc(nc(n1)N2CCCC2c3cc(no3)c4c(nccn4)C)
    Nc5nccs5; Cc1cc(Nc2sccn2)nc(n1)N3CCC[C@H
    ]3c4onc(c4)c5nccnc5C; Cc1cc(nc(n1)N2CCC[
    C@H]2c3cc(no3)c4c(nccn4)C)Nc5nccs5; Cc1c
    c(Nc2sccn2)nc(n1)N3CCC[CH]3c4onc(c4)c5nc
    cnc5C    		 ~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
    23505
    IDX
    ZINC000058638575    		 0 C6 H10 O10 S InChI=1S/C6H10O10S/c7-1-2
    (8)4(16-17(12,13)14)6(11)
    15-3(1)5(9)10/h1-4,6-8,11
    H,(H,9,10)(H,12,13,14)/t1
    -,2-,3+,4-,6+/m0/s1;
    COJBCAMFZDFGFK-QIUUJYRFSA-N    		 C1(C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O)O; [C
    @@H]1([C@@H]([C@@H](O[C@H]([C@H]1OS(=O)(
    =O)O)O)C(=O)O)O)O; O[CH]1O[CH]([CH](O)[C
    H](O)[CH]1O[S](O)(=O)=O)C(O)=O; O[C@@H]1
    O[C@H]([C@@H](O)[C@H](O)[C@@H]1O[S](O)(=
    O)=O)C(O)=O; O=S(=O)(OC1C(O)C(O)C(OC1O)C
    (=O)O)O    		 2-O-sulfo-alpha-L-gulopyranuronic acid;
    2-O-sulfo-alpha-L-guluronic acid;
    2-O-sulfo-L-guluronic acid;
    2-O-sulfo-guluronic acid
    23506
    IDY
    ZINC000098209021    		 7 C7 H12 O10 S InChI=1S/C7H12O10S/c1-15-
    7-5(17-18(12,13)14)3(9)2(
    8)4(16-7)6(10)11/h2-5,7-9
    H,1H3,(H,10,11)(H,12,13,1
    4)/t2-,3-,4+,5+,7+/m0/s1;
    OBWAEUUFHKKIQN-QVVHOTIMSA-N    		 CO[CH]1O[CH]([CH](O)[CH](O)[CH]1O[S](O)(
    =O)=O)C(O)=O; CO[C@H]1[C@@H]([C@H]([C@@H
    ]([C@@H](O1)C(=O)O)O)O)OS(=O)(=O)O; CO[C
    @@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O[S](
    O)(=O)=O)C(O)=O; COC1C(C(C(C(O1)C(=O)O)O
    )O)OS(=O)(=O)O; O=C(O)C1OC(OC)C(OS(=O)(=
    O)O)C(O)C1O    		 1-O-methyl-2-O-sulfo-alpha-L-idopyranuronic acid;
    methyl 2-O-sulfo-alpha-L-idopyranosiduronic acid;
    1-O-methyl-2-O-sulfo-alpha-L-iduronic acid;
    1-O-methyl-2-O-sulfo-L-iduronic acid;
    1-O-methyl-2-O-sulfo-iduronic acid
    23507
    IDZ
    CHEMBL383990
    DB07959
    ZINC000014961821    		 1 C14 H10 N4 InChI=1S/C14H10N4/c1-2-6-
    10-9(5-1)13(18-17-10)14-1
    5-11-7-3-4-8-12(11)16-14/
    h1-8H,(H,15,16)(H,17,18);
    JTKFRFMSUBOCIQ-UHFFFAOYSA-N    		 n2c(c1ccccc1n2)c3nc4ccccc4n3; c1ccc2c(c1
    )c(n[nH]2)c3[nH]c4ccccc4n3; [nH]1nc(c2[n
    H]c3ccccc3n2)c4ccccc14    		 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE
    23508
    IE0    		 1 C19 H15 F3 N4 O2 S InChI=1S/C19H15F3N4O2S/c1
    -11-17(27)26(13-2-4-14(5-
    3-13)29-19(20,21)22)18(28
    )25(11)10-12-6-8-23-16-15
    (12)7-9-24-16/h2-9,11H,10
    H2,1H3,(H,23,24)/t11-/m0/
    s1;
    PTCXQJSTTBRBJQ-NSHDSACASA-N    		 CC1C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc
    (cc4)SC(F)(F)F; C[CH]1N(Cc2ccnc3[nH]ccc2
    3)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4; C[C@H
    ]1C(=O)N(C(=O)N1Cc2ccnc3c2cc[nH]3)c4ccc(
    cc4)SC(F)(F)F; C[C@@H]1N(Cc2ccnc3[nH]ccc
    23)C(=O)N(C1=O)c4ccc(SC(F)(F)F)cc4    		 (5S)-5-methyl-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
    23509
    IE1    		 4 C20 H25 N7 O2 InChI=1S/C20H25N7O2/c1-25
    -16(23-18(24-25)14-7-4-3-
    5-8-14)9-10-21-19(28)17-1
    5(13-22-26(17)2)20(29)27-
    11-6-12-27/h3-5,7-8,22H,6
    ,9-13H2,1-2H3,(H,21,28);
    DPRAQJYDPXPRLN-UHFFFAOYSA-N    		 CN1NCC(=C1C(=O)NCCc2nc(nn2C)c3ccccc3)C(=
    O)N4CCC4; Cn1c(nc(n1)c2ccccc2)CCNC(=O)C3
    =C(CNN3C)C(=O)N4CCC4; O=C(NCCc1nc(nn1C)c
    1ccccc1)C1=C(CNN1C)C(=O)N1CCC1    		 4-(azetidine-1-carbonyl)-2-methyl-N-[2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide
    23510
    IE2
    CHEMBL2179304
    ZINC000095578669    		 1 C16 H14 N4 O2 S2 InChI=1S/C16H14N4O2S2/c1-
    10-2-7-14-15-11(9-23-16(1
    4)19-10)8-18-20(15)12-3-5
    -13(6-4-12)24(17,21)22/h2
    -8H,9H2,1H3,(H2,17,21,22);
    BBYVQBNYXZIDGW-UHFFFAOYSA-N    		 Cc1ccc-2c(n1)SCc3c2n(nc3)c4ccc(cc4)S(=O)
    (=O)N; Cc1ccc2c(SCc3cnn(c4ccc(cc4)[S](N)
    (=O)=O)c23)n1; O=S(=O)(N)c4ccc(n3ncc2c3c
    1c(nc(cc1)C)SC2)cc4    		 4-(7-methylpyrazolo[3',4':4,5]thiopyrano[2,3-b]pyridin-1(4H)-yl)benzenesulfonamide
    23511
    IE3    		 4 C23 H28 O10 S InChI=1S/C23H28O10S/c1-29
    -13-6-5-11(18(25)12-7-14(
    30-2)22(32-4)15(8-12)31-3
    )9-17(13)34-23-21(28)20(2
    7)19(26)16(10-24)33-23/h5
    -9,16,19-21,23-24,26-28H,
    10H2,1-4H3/t16-,19+,20+,2
    1-,23+/m1/s1;
    MGBZLSXWJZVCBJ-YNIWLMFPSA-N    		 COc1ccc(cc1S[C@H]2[C@@H]([C@H]([C@H]([C@
    H](O2)CO)O)O)O)C(=O)c3cc(c(c(c3)OC)OC)OC
    ; COc1ccc(cc1S[CH]2O[CH](CO)[CH](O)[CH](
    O)[CH]2O)C(=O)c3cc(OC)c(OC)c(OC)c3; COc1
    ccc(cc1S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O
    )[C@H]2O)C(=O)c3cc(OC)c(OC)c(OC)c3; COc1
    ccc(cc1SC2C(C(C(C(O2)CO)O)O)O)C(=O)c3cc(
    c(c(c3)OC)OC)OC    		 [3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone
    23512
    IE4
    CHEMBL3330169
    ZINC000095920800    		 2 C13 H14 N4 O2 S2 InChI=1S/C13H14N4O2S2/c14
    -5-7-17-21(18,19)12-4-3-1
    1(20-12)10-8-16-13-9(10)2
    -1-6-15-13/h1-4,6,8,17H,5
    ,7,14H2,(H,15,16);
    ODZMLPDPZFTGIU-UHFFFAOYSA-N    		 c1cc-2c(cnc2[nH]c1)c3ccc(s3)S(=O)(=O)NCC
    N; NCCN[S](=O)(=O)c1sc(cc1)c2cnc3[nH]ccc
    c23; O=S(=O)(c3sc(C1=CN=C2C1=CC=CN2)cc3)
    NCCN    		 N-(2-aminoethyl)-5-{1H-pyrrolo[2,3-b]pyridin-3-yl}thiophene-2-sulfonamide
    23513
    IE5
    CHEMBL455477
    DB02073
    ZINC000053276076    		 1 C33 H34 N4 O6 InChI=1S/C33H34N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7-8,13-15,35H,1-2,9-1
    2H2,3-6H3,(H,36,43)(H,37,
    42)(H,38,39)(H,40,41)/b26
    -13-,27-14-,28-15-;
    QBUVFDKTZJNUPP-BBROENKCSA-N    		 Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C)
    C=C)C(=C2CCC(O)=O)C)c1CCC(O)=O)/C=C/4NC(
    =O)C(=C/4C=C)C; Cc1c(c([nH]c1C=C2C(=C(C(
    =O)N2)C)C=C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O
    )N4)C=C)C)C)CCC(=O)O)CCC(=O)O; Cc1c([nH]
    c(C=C2N=C(C=C3NC(=O)C(=C3C)C=C)C(=C2CCC(
    O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C=C)C;
    Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C)C=C)/C=C
    \3/C(=C(C(=N3)/C=C\4/C(=C(C(=O)N4)C=C)C)
    C)CCC(=O)O)CCC(=O)O    		 Biliverdine IX Alpha;
    3-[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    23514
    IE6
    CHEMBL3330172
    ZINC000095921116    		 2 C14 H16 N4 O2 S2 InChI=1S/C14H16N4O2S2/c1-
    9-8-11-10(4-6-16-14(11)18
    -9)12-2-3-13(21-12)22(19,
    20)17-7-5-15/h2-4,6,8,17H
    ,5,7,15H2,1H3,(H,16,18);
    AETIDEIXYCAWOW-UHFFFAOYSA-N    		 Cc1[nH]c2nccc(c3sc(cc3)[S](=O)(=O)NCCN)c
    2c1; O=S(=O)(c3sc(c1c2c(ncc1)nc(c2)C)cc3
    )NCCN; Cc1cc2c(ccnc2[nH]1)c3ccc(s3)S(=O)
    (=O)NCCN    		 N-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide
    23515
    IE7    		 4 C21 H19 N7 O2 InChI=1S/C21H19N7O2/c1-26
    -18(16(13-22-26)21(30)27-
    9-5-10-27)20(29)23-15-8-1
    1-28-17(12-15)24-19(25-28
    )14-6-3-2-4-7-14/h2-4,6-8
    ,11-13H,5,9-10H2,1H3,(H,2
    3,29);
    REXMTIADIGLPDL-UHFFFAOYSA-N    		 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccn4nc(nc4c
    3)c5ccccc5; Cn1c(c(cn1)C(=O)N2CCC2)C(=O)
    Nc3ccn4c(c3)nc(n4)c5ccccc5; O=C(N1CCC1)c
    1cnn(C)c1C(=O)Nc1ccn2nc(nc2c1)c1ccccc1    		 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    23516
    IE8
    CHEMBL3330168
    ZINC000095920830    		 2 C24 H20 N4 O2 InChI=1S/C24H20N4O2/c25-1
    2-22(16-5-2-1-3-6-16)30-1
    8-11-20(23(27-13-18)17-8-
    10-29-15-17)21-14-28-24-1
    9(21)7-4-9-26-24/h1-11,13
    -15,22H,12,25H2,(H,26,28)
    /t22-/m0/s1;
    GQBPIQNQRCHGPJ-QFIPXVFZSA-N    		 c1ccc(cc1)[C@H](CN)Oc2cc(c(nc2)c3ccoc3)c
    4c[nH]c5c4cccn5; NC[C@H](Oc1cnc(c2cocc2)
    c(c1)c3c[nH]c4ncccc34)c5ccccc5; n2cc(OC(
    c1ccccc1)CN)cc(c2c3ccoc3)c5c4cccnc4nc5;
    NC[CH](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4nccc
    c34)c5ccccc5; c1ccc(cc1)C(CN)Oc2cc(c(nc2
    )c3ccoc3)c4c[nH]c5c4cccn5    		 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
    23517
    IEA
    CHEMBL1762154
    ZINC000036415490    		 1 C22 H18 F3 N3 O4 S InChI=1S/C22H18F3N3O4S/c1
    -21(2)19(29)28(15-7-9-16(
    10-8-15)33(31,32)22(23,24
    )25)20(30)27(21)13-14-11-
    12-26-18-6-4-3-5-17(14)18
    /h3-12H,13H2,1-2H3;
    WXNMKLZXAKKCON-UHFFFAOYSA-N    		 CC1(C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(
    cc4)S(=O)(=O)C(F)(F)F)C; CC1(C)N(Cc2ccnc
    3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=
    O)C(F)(F)F    		 5,5-dimethyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
    23518
    IEB    		 4 C18 H18 N6 O InChI=1S/C18H18N6O/c1-12-
    20-17-16(19-11-24(17)3)18
    (21-12)25-10-15-22-14(9-2
    3(15)2)13-7-5-4-6-8-13/h4
    -9,11H,10H2,1-3H3;
    FGJNVAWVKKSKHE-UHFFFAOYSA-N    		 Cn1cc(nc1COc2nc(C)nc3n(C)cnc23)c4ccccc4;
    Cc1nc2c(c(n1)OCc3nc(cn3C)c4ccccc4)ncn2C
    ; Cn1cc(nc1COc1nc(C)nc2c1ncn2C)c1ccccc1    		 2,9-dimethyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-9H-purine
    23519
    IEC    		 2 C21 H24 O6 S InChI=1S/C21H24O6S/c1-12(
    13-3-7-15(26-2)8-4-13)14-
    5-9-16(10-6-14)28-21-20(2
    5)19(24)18(23)17(11-22)27
    -21/h3-10,17-25H,1,11H2,2
    H3/t17-,18+,19+,20-,21+/m
    1/s1;
    FXBHOHBIBVREQU-IFLJBQAJSA-N    		 COc1ccc(cc1)C(=C)c2ccc(S[C@@H]3O[C@H](CO
    )[C@H](O)[C@H](O)[C@H]3O)cc2; COc1ccc(cc
    1)C(=C)c2ccc(cc2)S[C@H]3[C@@H]([C@H]([C@
    H]([C@H](O3)CO)O)O)O; COc1ccc(cc1)C(=C)c
    2ccc(S[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
    )cc2; COc1ccc(cc1)C(=C)c2ccc(cc2)SC3C(C(
    C(C(O3)CO)O)O)O    		 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol;
    Biaryl-thiogalactoside
    23520
    IED    		 1 C20 H17 F3 N4 O2 S InChI=1S/C20H17F3N4O2S/c1
    -19(2)17(28)27(13-3-5-14(
    6-4-13)30-20(21,22)23)18(
    29)26(19)11-12-7-9-24-16-
    15(12)8-10-25-16/h3-10H,1
    1H2,1-2H3,(H,24,25);
    UULKZBGPNGIYOX-UHFFFAOYSA-N    		 CC1(C)N(Cc2ccnc3[nH]ccc23)C(=O)N(C1=O)c4
    ccc(SC(F)(F)F)cc4; CC1(C(=O)N(C(=O)N1Cc2
    ccnc3c2cc[nH]3)c4ccc(cc4)SC(F)(F)F)C    		 5,5-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
    23521
    IEE
    ZINC000012782837    		 1 C12 H13 Cl N4 InChI=1S/C12H13ClN4/c1-8-
    2-4-9(5-3-8)7-15-11-6-10(
    13)16-12(14)17-11/h2-6H,7
    H2,1H3,(H3,14,15,16,17);
    NOJKOTBYOAEOFZ-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNc2cc(nc(n2)N)Cl; Cc1ccc(CNc
    2cc(Cl)nc(N)n2)cc1    		 6-CHLORO-4-N-[(4-METHYLPHENYL)METHYL]PYRIMIDINE- 2,4-DIAMINE
    23522
    IEF    		 0 C16 H32 F O2 P InChI=1S/C16H32FO2P/c1-4-
    5-6-7-8-9-10-11-12-13-14-
    15-20(17,18)19-16(2)3/h4,
    16H,1,5-15H2,2-3H3/t20-/m
    1/s1;
    IHOILKZKSINPCV-HXUWFJFHSA-N    		 CC(C)OP(=O)(CCCCCCCCCCCC=C)F; CC(C)O[P](
    F)(=O)CCCCCCCCCCCC=C; CC(C)O[P@](F)(=O)C
    CCCCCCCCCCC=C; CC(C)O[P@](=O)(CCCCCCCCCC
    CC=C)F; FP(=O)(OC(C)C)CCCCCCCCCCC\C=C    		 propan-2-yl (R)-tridec-12-en-1-ylphosphonofluoridate
    23523
    IEH
    CHEMBL3685539
    ZINC000169701742    		 4 C18 H19 N9 O2 InChI=1S/C18H19N9O2/c1-19
    -18(29)15-13(8-23-27(15)2
    )26-17(28)14-16(24-11-5-2
    0-9-21-6-11)22-7-12(25-14
    )10-3-4-10/h5-10H,3-4H2,1
    -2H3,(H,19,29)(H,22,24)(H
    ,26,28);
    WCFFGYGVMUTILN-UHFFFAOYSA-N    		 CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc
    3)C4CC4; CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(
    n2)C3CC3)Nc4cncnc4; O=C(Nc1cnn(C)c1C(=O)
    NC)c1nc(cnc1Nc1cncnc1)C1CC1    		 6-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
    23524
    IEI    		 2 C53 H62 Br F N8 O6 S InChI=1S/C53H62BrFN8O6S/c
    1-31-45(70-30-57-31)34-13
    -14-35(28-56-47(65)42-27-
    37(64)29-61(42)49(67)46(5
    2(2,3)4)58-50(68)53(55)19
    -20-53)43(26-34)69-24-8-2
    1-60-22-17-32(18-23-60)33
    -15-16-39-41(25-33)62(36-
    9-5-6-10-36)51-59-48(66)4
    4-38(54)11-7-12-40(44)63(
    39)51/h7,11-16,25-26,30,3
    2,36-37,42,46,64H,5-6,8-1
    0,17-24,27-29H2,1-4H3,(H,
    56,65)(H,58,68)/t37-,42+,
    46-/m1/s1;
    YUFHVVATBPCYPQ-BQGOKDIQSA-N    		 Cc1c(scn1)c2ccc(c(c2)OCCCN3CCC(CC3)c4ccc
    5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8
    )CNC(=O)[C@@H]9C[C@H](CN9C(=O)[C@H](C(C)
    (C)C)NC(=O)C1(CC1)F)O; Cc1ncsc1c2ccc(CNC
    (=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F
    )CC4)C(C)(C)C)c(OCCCN5CCC(CC5)c6ccc7N8c9
    cccc(Br)c9C(=O)N=C8N(C%10CCCC%10)c7c6)c2
    ; Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)
    CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c
    (OCCCN5CCC(CC5)c6ccc7N8c9cccc(Br)c9C(=O)
    N=C8N(C%10CCCC%10)c7c6)c2; Cc1c(scn1)c2c
    cc(c(c2)OCCCN3CCC(CC3)c4ccc5c(c4)N(C6=NC
    (=O)c7c(cccc7Br)N56)C8CCCC8)CNC(=O)C9CC(
    CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)F)O    		 (2~{S},4~{R})-~{N}-[[2-[3-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide;
    (2S,4R)-N-(2-(3-(4-(4-bromo-7-cyclopentyl-5-oxo-5,7-dihydrobenzo[4,5]imidazo[1,2-a]quinazolin-9- yl)piperidin-1-yl)propoxy)-4-(4-methylthiazol-5-yl)benzyl)-1-((S)-2-(1-fluorocyclopropane-1- carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
    23525
    IEJ
    CHEMBL176892
    ZINC000002567980    		 7 C7 H9 N O2 S InChI=1S/C7H9NO2S/c1-6-4-
    2-3-5-7(6)11(8,9)10/h2-5H
    ,1H3,(H2,8,9,10);
    YCMLQMDWSXFTIF-UHFFFAOYSA-N    		 Cc1ccccc1S(=O)(=O)N; Cc1ccccc1[S](N)(=O)
    =O; O=S(=O)(N)c1ccccc1C    		 O-TOLUENESULFONAMIDE
    23526
    IEK
    CHEMBL4785735    		 2 C16 H14 N6 O4 InChI=1S/C16H14N6O4/c17-1
    6-21-12-11(14(24)22-16)18
    -7-10(19-12)13(23)20-9(15
    (25)26)6-8-4-2-1-3-5-8/h1
    -5,7,9H,6H2,(H,20,23)(H,2
    5,26)(H3,17,19,21,22,24)/
    t9-/m0/s1;
    AJHMFJMLQDPCOX-VIFPVBQESA-N    		 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c2cnc3c(n
    2)N=C(NC3=O)N; NC1=Nc2nc(cnc2C(=O)N1)C(=
    O)N[CH](Cc3ccccc3)C(O)=O; NC1=Nc2nc(cnc2
    C(=O)N1)C(=O)N[C@@H](Cc3ccccc3)C(O)=O; c
    1ccc(cc1)CC(C(=O)O)NC(=O)c2cnc3c(n2)N=C(
    NC3=O)N    		 (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid;
    (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-tyrosine
    23527
    IEL
    CHEMBL7889
    ZINC000001886326    		 0 C8 H17 N3 O2 InChI=1S/C8H17N3O2/c1-6(9
    )11-5-3-2-4-7(10)8(12)13/
    h7H,2-5,10H2,1H3,(H2,9,11
    )(H,12,13)/t7-/m0/s1;
    ONYFNWIHJBLQKE-ZETCQYMHSA-N    		 [H]N=C(C)NCCCCC(C(=O)O)N; O=C(O)C(N)CCCC
    NC(=[N@H])C; [H]/N=C(/C)\NCCCC[C@@H](C(=
    O)O)N; CC(=N)NCCCC[CH](N)C(O)=O; CC(=N)N
    CCCC[C@H](N)C(O)=O    		 N~6~-[(1Z)-ethanimidoyl]-L-lysine
    23528
    IEM
    DB07960
    ZINC000053683307    		 1 C12 H19 N O6 InChI=1S/C12H19NO6/c1-6(2
    )5-18-12-10(13-7(3)14)8(1
    5)4-9(19-12)11(16)17/h4,6
    ,8,10,12,15H,5H2,1-3H3,(H
    ,13,14)(H,16,17)/t8-,10+,
    12+/m0/s1;
    QDVFOADQCFRSSP-MKPLZMMCSA-N    		 CC(C)CO[CH]1OC(=C[CH](O)[CH]1NC(C)=O)C(O
    )=O; C(C1=CC(C(C(OCC(C)C)O1)NC(C)=O)O)(=
    O)O; CC(C)CO[C@@H]1OC(=C[C@H](O)[C@H]1NC
    (C)=O)C(O)=O; CC(C)CO[C@H]1[C@@H]([C@H](
    C=C(O1)C(=O)O)O)NC(=O)C; CC(C)COC1C(C(C=
    C(O1)C(=O)O)O)NC(=O)C    		 2-methylpropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid;
    5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-6-ISOBUTOXY-4H-PYRAN-2-CARBOXYLIC ACID;
    ISOBUTYL ETHER MIMETIC;
    2-methylpropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enosiduronic acid;
    2-methylpropyl 2-acetamido-2,4-dideoxy-L-threo-hex-4-enosiduronic acid;
    2-methylpropyl 2-acetamido-2,4-dideoxy-threo-hex-4-enosiduronic acid
    23529
    IEN    		 1 C21 H18 N8 O InChI=1S/C21H18N8O/c30-21
    (28-19-8-10-25-29(19)18-3
    -1-2-9-24-18)20-17(26-15-
    11-22-13-23-12-15)7-6-16(
    27-20)14-4-5-14/h1-3,6-14
    ,26H,4-5H2,(H,28,30);
    ICLOLUJQHKQENN-UHFFFAOYSA-N    		 O=C(Nc1ccnn1c1ncccc1)c1nc(ccc1Nc1cncnc1)
    C1CC1; c1ccnc(c1)n2c(ccn2)NC(=O)c3c(ccc(
    n3)C4CC4)Nc5cncnc5; O=C(Nc1ccnn1c2ccccn2
    )c3nc(ccc3Nc4cncnc4)C5CC5    		 6-cyclopropyl-N-[1-(pyridin-2-yl)-1H-pyrazol-5-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    23530
    IEO
    CHEMBL3330171
    ZINC000095920689    		 2 C15 H16 N4 O2 InChI=1S/C15H16N4O2/c16-7
    -9-8-19-14-11(15(17)20)1-
    2-12(13(9)14)21-10-3-5-18
    -6-4-10/h1-2,8,10,18-19H,
    3-6H2,(H2,17,20);
    LJQBAOLMNHGSQC-UHFFFAOYSA-N    		 c1cc(c2c(c[nH]c2c1C(=O)N)C#N)OC3CCNCC3;
    O=C(N)c2ccc(OC1CCNCC1)c3c2ncc3C#N; NC(=O
    )c1ccc(OC2CCNCC2)c3c1[nH]cc3C#N    		 3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide
    23531
    IEP    		 6 C47 H85 O19 P3 InChI=1S/C47H85O19P3/c1-3
    -5-7-9-11-13-15-17-19-20-
    22-24-26-28-30-32-34-36-4
    1(49)63-39(37-61-40(48)35
    -33-31-29-27-25-23-21-18-
    16-14-12-10-8-6-4-2)38-62
    -69(59,60)66-45-42(50)43(
    51)46(64-67(53,54)55)47(4
    4(45)52)65-68(56,57)58/h1
    1,13,17,19,22,24,28,30,39
    ,42-47,50-52H,3-10,12,14-
    16,18,20-21,23,25-27,29,3
    1-38H2,1-2H3,(H,59,60)(H2
    ,53,54,55)(H2,56,57,58)/b
    13-11?,19-17+,24-22+,30-2
    8+/t39-,42+,43-,44-,45+,4
    6-,47-/m0/s1;
    CNWINRVXAYPOMW-UWUKCHIJSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O
    )O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[
    CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=C
    CC=CCC=CCCCCC; CCCCCCCCCCCCCCCCCC(=O)OCC
    (COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(
    =O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCC
    C; CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O
    )(O)O[C@@H]1[C@@H]([C@@H]([C@@H]([C@H]([
    C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)C
    CCC=CCC=CCC=CCC=CCCCCC; CCCCCCCCCCCCCCCC
    CC(=O)OC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H]
    (O)[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P
    ](O)(O)=O)[C@H]1O)OC(=O)CCC\C=C\C/C=C/C/
    C=C/C/C=C\CCCCC    		 [(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{S},5~{S},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] icosa-5,8,11,14-tetraenoate
    23532
    IEQ
    CHEMBL5192490    		 1 C24 H23 N3 O3 InChI=1S/C24H23N3O3/c1-15
    (2)18-14-21(30-17-9-5-4-6
    -10-17)16(3)13-19(18)25-2
    3(28)22-20-11-7-8-12-27(2
    0)26-24(22)29/h4-15H,1-3H
    3,(H,25,28)(H,26,29);
    JABKJLQKEVJGOT-UHFFFAOYSA-N    		 CC(C)c1cc(Oc2ccccc2)c(C)cc1NC(=O)c3c(O)n
    n4ccccc34; Cc1cc(c(cc1Oc2ccccc2)C(C)C)NC
    (=O)c3c4ccccn4nc3O    		 ~{N}-(5-methyl-4-phenoxy-2-propan-2-yl-phenyl)-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide
    23533
    IER
    CHEMBL3037913    		 8 C28 H26 F N5 O2 InChI=1S/C28H26FN5O2/c1-3
    -36-21-13-20(16-7-5-4-6-8
    -16)32-23-18(21)9-10-19(2
    2(23)29)24-25-26(30)31-11
    -12-34(25)27(33-24)17-14-
    28(2,35)15-17/h4-13,17,35
    H,3,14-15H2,1-2H3,(H2,30,
    31)/t17-,28+;
    TVXAIWDTRFFVCZ-OOTKOPMESA-N    		 CCOc1cc(nc2c1ccc(c2F)c3c4c(nccn4c(n3)C5C
    C(C5)(C)O)N)c6ccccc6; CCOc1cc(nc2c(F)c(c
    cc12)c3nc([C@@H]4C[C@](C)(O)C4)n5ccnc(N)
    c35)c6ccccc6; CCOc1cc(nc2c(F)c(ccc12)c3n
    c([CH]4C[C](C)(O)C4)n5ccnc(N)c35)c6ccccc
    6    		 3-[8-azanyl-1-(4-ethoxy-8-fluoranyl-2-phenyl-quinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-cyclobutan-1-ol;
    A156
    23534
    IES
    CHEMBL3220922
    ZINC000169324311    		 1 C30 H40 N4 O6 InChI=1S/C30H40N4O6/c1-19
    (2)40-30(38)32-26-17-20(3
    )34(21(4)35)27-16-13-23(1
    8-25(26)27)22-11-14-24(15
    -12-22)31-28(36)9-7-5-6-8
    -10-29(37)33-39/h11-16,18
    -20,26,39H,5-10,17H2,1-4H
    3,(H,31,36)(H,32,38)(H,33
    ,37)/t20-,26+/m0/s1;
    JLNZMTDBARFXJN-RXFWQSSRSA-N    		 CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)NC(=O)
    CCCCCCC(=O)NO)NC(=O)OC(C)C; CC(C)OC(=O)N
    [C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3cc
    c(NC(=O)CCCCCCC(=O)NO)cc3; O=C(NO)CCCCCC
    C(=O)Nc3ccc(c1ccc2c(c1)C(NC(=O)OC(C)C)CC
    (N2C(=O)C)C)cc3; CC(C)OC(=O)N[CH]1C[CH](
    C)N(C(C)=O)c2ccc(cc12)c3ccc(NC(=O)CCCCCC
    C(=O)NO)cc3; C[C@H]1C[C@H](c2cc(ccc2N1C(
    =O)C)c3ccc(cc3)NC(=O)CCCCCCC(=O)NO)NC(=O
    )OC(C)C    		 propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
    23535
    IET
    CHEMBL303457
    DB07961
    ZINC000018430815    		 1 C16 H12 Cl2 N4 S InChI=1S/C16H12Cl2N4S/c17
    -13-2-1-3-14(18)12(13)8-1
    5(20)22-16(23)21-11-6-4-1
    0(9-19)5-7-11/h1-7H,8H2,(
    H3,20,21,22,23);
    NWKJBFSBEAMDBE-UHFFFAOYSA-N    		 Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N
    ; c1cc(c(c(c1)Cl)CC(=N)NC(=S)Nc2ccc(cc2)
    C#N)Cl; Clc1cccc(Cl)c1CC(=[N@H])NC(=S)Nc
    2ccc(C#N)cc2    		 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA
    23536
    IEU    		 4 C23 H24 Cl N5 O2 InChI=1S/C23H24ClN5O2/c1-
    28-14-20(16-5-3-2-4-6-16)
    25-21(28)15-31-23-26-19-8
    -7-17(24)13-18(19)22(27-2
    3)29-9-11-30-12-10-29/h2-
    8,13,20H,9-12,14-15H2,1H3
    /t20-/m1/s1;
    SAGHOXVSZFTRQH-HXUWFJFHSA-N    		 CN1C[CH](N=C1COc2nc3ccc(Cl)cc3c(n2)N4CCO
    CC4)c5ccccc5; CN1CC(N=C1COc2nc3ccc(cc3c(
    n2)N4CCOCC4)Cl)c5ccccc5; CN1CC(N=C1COc1n
    c(N2CCOCC2)c2cc(Cl)ccc2n1)c1ccccc1; CN1C
    [C@@H](N=C1COc2nc3ccc(Cl)cc3c(n2)N4CCOCC
    4)c5ccccc5    		 6-chloro-2-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-4-(morpholin-4-yl)quinazoline
    23537
    IEV    		 1 C21 H25 N O6 S2 InChI=1S/C21H25NO6S2/c23-
    11-15-17(24)18(25)19(26)2
    1(28-15)30-14-8-6-13(7-9-
    14)22-20(27)16(29)10-12-4
    -2-1-3-5-12/h1-9,15-19,21
    ,23-26,29H,10-11H2,(H,22,
    27)/t15-,16-,17+,18+,19-,
    21+/m1/s1;
    HPCWXOFHBXEOLS-SPGUCQGKSA-N    		 c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)SC3C(C(C(C(
    O3)CO)O)O)O)S; OC[C@H]1O[C@@H](Sc2ccc(NC
    (=O)[C@H](S)Cc3ccccc3)cc2)[C@H](O)[C@@H]
    (O)[C@H]1O; OC[CH]1O[CH](Sc2ccc(NC(=O)[C
    H](S)Cc3ccccc3)cc2)[CH](O)[CH](O)[CH]1O;
    c1ccc(cc1)C[C@H](C(=O)Nc2ccc(cc2)S[C@H]
    3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)S    		 (2~{R})-~{N}-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]-3-phenyl-2-sulfanyl-propanamide
    23538
    IEW    		 1 C16 H14 N6 O4 InChI=1S/C16H14N6O4/c17-1
    6-21-12-11(14(24)22-16)18
    -7-10(19-12)13(23)20-9(15
    (25)26)6-8-4-2-1-3-5-8/h1
    -5,7,9H,6H2,(H,20,23)(H,2
    5,26)(H3,17,19,21,22,24);
    AJHMFJMLQDPCOX-UHFFFAOYSA-N    		 c1ccc(cc1)C[C@H](C(=O)O)NC(=O)c2cnc3c(n2
    )N=C(NC3=O)N; NC1=Nc2nc(cnc2C(=O)N1)C(=O
    )NC(Cc3ccccc3)C(O)=O; c1ccc(cc1)CC(C(=O)
    O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N    		 (2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-phenyl-propanoic acid;
    (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-phenylalanine
    23539
    IEX    		 4 C26 H22 N4 InChI=1S/C26H22N4/c1-19-2
    2(28-24-15-9-8-14-23(24)2
    7-19)16-17-26-29-25(20-10
    -4-2-5-11-20)18-30(26)21-
    12-6-3-7-13-21/h2-15,18H,
    16-17H2,1H3;
    SFTYFZCRCKRNOL-UHFFFAOYSA-N    		 Cc1c(nc2ccccc2n1)CCc3nc(cn3c4ccccc4)c5cc
    ccc5; Cc1nc2ccccc2nc1CCc1nc(cn1c1ccccc1)
    c1ccccc1; Cc1nc2ccccc2nc1CCc3nc(cn3c4ccc
    cc4)c5ccccc5    		 2-[2-(1,4-diphenyl-1H-imidazol-2-yl)ethyl]-3-methylquinoxaline
    23540
    IEY    		 0 C17 H16 N4 O4 InChI=1S/C17H16N4O4/c22-1
    3-4-1-11(2-5-13)7-14-17(2
    5)21(9-16(23)24)15(20-14)
    6-3-12-8-18-10-19-12/h1-6
    ,8,10,14,22H,7,9H2,(H,18,
    19)(H,23,24)/b6-3+/t14-/m
    0/s1;
    SKHDCKUWLQWJON-ZRFDWSJLSA-N    		 c1cc(ccc1CC2C(=O)N(C(=N2)C=Cc3c[nH]cn3)C
    C(=O)O)O; OC(=O)CN1C(=O)[C@H](Cc2ccc(O)c
    c2)N=C1\C=C\c3c[nH]cn3; OC(=O)CN1C(=O)[C
    H](Cc2ccc(O)cc2)N=C1C=Cc3c[nH]cn3; c1cc(
    ccc1CC2C(=O)N(C(=N2)/C=C/c3c[nH]cn3)CC(=
    O)O)O; O=C(O)Cn2c(O)c(nc2\C=C\c1ncnc1)Cc
    3ccc(O)cc3    		 {5-hydroxy-4-(4-hydroxybenzyl)-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (HIS-TYR-GLY)
    23541
    IEZ    		 2 C16 H13 F N6 O4 InChI=1S/C16H13FN6O4/c17-
    8-3-1-7(2-4-8)5-9(15(26)2
    7)21-13(24)10-6-19-11-12(
    20-10)22-16(18)23-14(11)2
    5/h1-4,6,9H,5H2,(H,21,24)
    (H,26,27)(H3,18,20,22,23,
    25)/t9-/m0/s1;
    AGGHEPSDSCKUEM-VIFPVBQESA-N    		 NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@@H](Cc3cc
    c(F)cc3)C(O)=O; c1cc(ccc1C[C@@H](C(=O)O)
    NC(=O)c2cnc3c(n2)N=C(NC3=O)N)F; c1cc(ccc
    1CC(C(=O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N)
    F; NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[CH](Cc3c
    cc(F)cc3)C(O)=O    		 (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-3-(4-fluorophenyl)propanoic acid;
    (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-3-(4-fluorophenyl)propanoic acid
    23542
    IF1    		 3 C17 H18 F5 N2 O7 P InChI=1S/C17H18F5N2O7P/c1
    -7-14(25)11(9(4-23-7)6-31
    -32(28,29)30)5-24-12-3-8(
    16(26)27)2-10(12)13(15(18
    )19)17(20,21)22/h4-5,8,10
    ,12,25H,2-3,6H2,1H3,(H,26
    ,27)(H2,28,29,30)/b24-5+/
    t8-,10+,12-/m0/s1;
    NXIZEOJYEPCEAL-UJKLFKHKSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2C[CH](C[C
    H]2C(=C(F)F)C(F)(F)F)C(O)=O)c1O; C(C2CC(
    N=[C@H]c1c(c(ncc1COP(=O)(O)O)C)O)C(C2)C(
    /C(F)(F)F)=C(/F)F)(O)=O; Cc1c(c(c(cn1)CO
    P(=O)(O)O)/C=N/C2C[C@H](C[C@H]2C(=C(F)F)
    C(F)(F)F)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)
    c(C=N[C@H]2C[C@H](C[C@H]2C(=C(F)F)C(F)(F
    )F)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)
    C=NC2CC(CC2C(=C(F)F)C(F)(F)F)C(=O)O)O    		 (1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid
    23543
    IF2
    CHEMBL3940291    		 4 C18 H22 N6 InChI=1S/C18H22N6/c1-13-1
    4(20-16-8-4-3-7-15(16)19-
    13)9-10-17-21-18(22-23(17
    )2)24-11-5-6-12-24/h3-4,7
    -8H,5-6,9-12H2,1-2H3;
    ZUAIWYADJGPJRY-UHFFFAOYSA-N    		 Cn1nc(nc1CCc2nc3ccccc3nc2C)N4CCCC4; Cc1c
    (nc2ccccc2n1)CCc3nc(nn3C)N4CCCC4; Cn1nc(
    nc1CCc1nc2ccccc2nc1C)N1CCCC1    		 2-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoxaline
    23544
    IF3
    CHEMBL5173725    		 1 C8 H12 N6 InChI=1S/C8H12N6/c1-9-6-5
    -7(14(3)4-11-5)13-8(10-2)
    12-6/h4H,1-3H3,(H2,9,10,1
    2,13);
    YFZMXDSHFHHAQH-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)NC)n(cn2)C; CNc1nc(NC)c2nc
    n(C)c2n1    		 ~{N}2,~{N}6,9-trimethylpurine-2,6-diamine
    23545
    IF4
    CHEMBL4784707    		 2 C15 H12 N6 O4 InChI=1S/C15H12N6O4/c16-1
    5-20-11-10(13(23)21-15)17
    -6-8(18-11)12(22)19-9(14(
    24)25)7-4-2-1-3-5-7/h1-6,
    9H,(H,19,22)(H,24,25)(H3,
    16,18,20,21,23)/t9-/m0/s1;
    CKTFFRDVMHUKQB-VIFPVBQESA-N    		 NC1=Nc2nc(cnc2C(=O)N1)C(=O)N[C@H](C(O)=O
    )c3ccccc3; c1ccc(cc1)C(C(=O)O)NC(=O)c2cn
    c3c(n2)N=C(NC3=O)N; c1ccc(cc1)[C@@H](C(=
    O)O)NC(=O)c2cnc3c(n2)N=C(NC3=O)N; NC1=Nc
    2nc(cnc2C(=O)N1)C(=O)N[CH](C(O)=O)c3cccc
    c3    		 (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid;
    (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid
    23546
    IF5    		 4 C22 H19 N7 O InChI=1S/C22H19N7O/c30-22
    (28-20-10-11-25-29(20)17-
    4-2-1-3-5-17)21-19(26-16-
    12-23-14-24-13-16)9-8-18(
    27-21)15-6-7-15/h1-5,8-15
    ,26H,6-7H2,(H,28,30);
    NDIGSJHLVCILCU-UHFFFAOYSA-N    		 O=C(Nc1ccnn1c1ccccc1)c1nc(ccc1Nc1cncnc1)
    C1CC1; O=C(Nc1ccnn1c2ccccc2)c3nc(ccc3Nc4
    cncnc4)C5CC5; c1ccc(cc1)n2c(ccn2)NC(=O)c
    3c(ccc(n3)C4CC4)Nc5cncnc5    		 6-cyclopropyl-N-(1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    23547
    IF6    		 1 C15 H29 N4 O6 InChI=1S/C15H28N4O6.H2/c1
    6-19-18-8-6-4-2-1-3-5-7-1
    7-10-9(15(24)25)11(20)13(
    22)14(23)12(10)21;/h9-14,
    17,20-23H,1-8H2,(H,24,25)
    ;1H/t9-,10+,11+,12-,13-,1
    4-;/m0./s1;
    QBQNFUQENFYCMG-GCWNQAICSA-N    		 [H].C(CCCCN=[N+]=[N-])CCCNC1C(C(C(C(C1O)
    O)O)O)C(=O)O; O[CH]1[CH](O)[CH](O)[CH]([
    CH](NCCCCCCCCN=[N+]=[N-])[CH]1O)C(O)=O;
    O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](NC
    CCCCCCCN=[N+]=[N-])[C@@H]1O)C(O)=O; [H].
    C(CCCCN=[N+]=[N-])CCCN[C@@H]1[C@@H]([C@H
    ]([C@@H]([C@H]([C@H]1O)O)O)O)C(=O)O    		 (1R,2S,3R,4S,5S,6R)-7-(8-AZIDOOCTYL)-3,4,5-TRIHYDROXY-
    23548
    IF7    		 1 C6 H11 N O4 InChI=1S/C6H11NO4/c8-2-3-
    1-7-6(11)5(10)4(3)9/h3-5,
    8-10H,1-2H2,(H,7,11)/t3-,
    4+,5+/m1/s1;
    ARBXEMIAJIJEQI-WISUUJSJSA-N    		 C1C(C(C(C(=O)N1)O)O)CO; C1[C@@H]([C@@H](
    [C@@H](C(=O)N1)O)O)CO; OC[CH]1CNC(=O)[CH
    ](O)[CH]1O; OC[C@H]1CNC(=O)[C@@H](O)[C@H
    ]1O    		 (3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)piperidin-2-one;
    ISO-GALACTO-FAGOMINE LACTAM
    23549
    IF8    		 3 C24 H25 Br N4 O InChI=1S/C24H25BrN4O/c25-
    18-6-3-7-20-22(18)23(30)2
    7-24-28(17-4-1-2-5-17)21-
    14-16(8-9-19(21)29(20)24)
    15-10-12-26-13-11-15/h3,6
    -9,14-15,17,26H,1-2,4-5,1
    0-13H2;
    IGSBTSJQGYDNEI-UHFFFAOYSA-N    		 Brc1cccc2N3C(=NC(=O)c12)N(C4CCCC4)c5cc(c
    cc35)C6CCNCC6; c1cc2c(c(c1)Br)C(=O)N=C3N
    2c4ccc(cc4N3C5CCCC5)C6CCNCC6    		 4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one
    23550
    IF9    		 6 C11 H16 F N5 O9 P2 S InChI=1S/C11H16FN5O9P2S/c
    1-11(12)6(18)4(2-24-28(23
    ,29)26-27(20,21)22)25-9(1
    1)17-3-14-5-7(17)15-10(13
    )16-8(5)19/h3-4,6,9,18H,2
    H2,1H3,(H,23,29)(H2,20,21
    ,22)(H3,13,15,16,19)/t4-,
    6-,9-,11-,28+/m1/s1;
    QCBAKKHBHHSVKS-VXAAHYPFSA-N    		 C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C(N
    C3=O)N)CO[P@@](=O)(OP(=O)(O)O)S)O)F; C[C
    @@]1(F)[C@H](O)[C@@H](CO[P@@](S)(=O)O[P]
    (O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N; C
    C1(C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(OP
    (=O)(O)O)S)O)F; C[C]1(F)[CH](O)[CH](CO[P
    ](S)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC
    (=Nc23)N    		 [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] dihydrogen phosphate
    23551
    IFA
    DB07962
    ZINC000053683312    		 2 C17 H14 F2 I N O4 InChI=1S/C17H14F2INO4/c1-
    25-15(22)4-5-21-17(24)12-
    6-9(7-14(20)16(12)23)11-3
    -2-10(18)8-13(11)19/h2-3,
    6-8,23H,4-5H2,1H3,(H,21,2
    4);
    ZMRRBWRMQPQQAN-UHFFFAOYSA-N    		 COC(=O)CCNC(=O)c1cc(cc(c1O)I)c2ccc(cc2F)
    F; COC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)
    cc2F; Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC(=O
    )OC)c2O    		 METHYL N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINATE
    23552
    IFB
    DB07963
    ZINC000053683317    		 2 C16 H12 F2 I N O4 InChI=1S/C16H12F2INO4/c17
    -9-1-2-10(12(18)7-9)8-5-1
    1(15(23)13(19)6-8)16(24)2
    0-4-3-14(21)22/h1-2,5-7,2
    3H,3-4H2,(H,20,24)(H,21,2
    2);
    YZQVXOZCPWWABX-UHFFFAOYSA-N    		 c1cc(c(cc1F)F)c2cc(c(c(c2)I)O)C(=O)NCCC(
    =O)O; OC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(
    F)cc2F; Ic2cc(c1ccc(F)cc1F)cc(C(=O)NCCC(
    =O)O)c2O    		 N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE
    23553
    IFC
    ZINC000020149011    		 1 C23 H18 F3 N5 O3 InChI=1S/C23H18F3N5O3/c1-
    13-3-4-17(10-19(13)30-22(
    33)20-5-6-28-34-20)29-21(
    32)15-7-16(23(24,25)26)9-
    18(8-15)31-11-14(2)27-12-
    31/h3-12H,1-2H3,(H,29,32)
    (H,30,33);
    IYUFHBXMTTXZBE-UHFFFAOYSA-N    		 Cc1cn(cn1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cc
    c(C)c(NC(=O)c4oncc4)c3; Cc1ccc(cc1NC(=O)
    c2ccno2)NC(=O)c3cc(cc(c3)n4cc(nc4)C)C(F)
    (F)F; O=C(Nc3cc(NC(=O)c2cc(n1cc(nc1)C)cc
    (c2)C(F)(F)F)ccc3C)c4oncc4    		 N-[2-methyl-5-({[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]carbonyl}amino)phenyl]isoxazole-5-carboxamide;
    N-(2-methyl-5-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzamido)phenyl)isoxazole-5-carboxamide
    23554
    IFE    		 4 C15 H16 Cl N7 InChI=1S/C15H16ClN7/c1-21
    -13(18-15(20-21)22-8-2-3-
    9-22)7-5-12-17-14-6-4-11(
    16)10-23(14)19-12/h4-7,10
    H,2-3,8-9H2,1H3;
    PUNKGEQWLHDUQV-UHFFFAOYSA-N    		 Cn1c(nc(n1)N2CCCC2)C=Cc3nc4ccc(cn4n3)Cl;
    Cn1c(nc(n1)N2CCCC2)/C=C/c3nc4ccc(cn4n3)
    Cl; Cn1nc(nc1\C=C\c2nn3cc(Cl)ccc3n2)N4CC
    CC4; Cn1nc(nc1C=Cc2nn3cc(Cl)ccc3n2)N4CCC
    C4; Cn1nc(nc1/C=C/c1nc2ccc(Cl)cn2n1)N1CC
    CC1    		 (4R)-6-chloro-2-{(E)-2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyridine
    23555
    IFF    		 2 C53 H62 Br F N8 O5 S InChI=1S/C53H62BrFN8O5S/c
    1-31-45(69-30-56-31)34-16
    -14-33(15-17-34)39(57-47(
    65)43-28-37(64)29-61(43)4
    9(67)46(52(2,3)4)58-50(68
    )53(55)22-23-53)12-8-24-6
    0-25-20-32(21-26-60)35-18
    -19-40-42(27-35)62(36-9-5
    -6-10-36)51-59-48(66)44-3
    8(54)11-7-13-41(44)63(40)
    51/h7,11,13-19,27,30,32,3
    6-37,39,43,46,64H,5-6,8-1
    0,12,20-26,28-29H2,1-4H3,
    (H,57,65)(H,58,68)/t37-,3
    9+,43+,46-/m1/s1;
    DUPGTSRNDUFWBT-BYIGUQMMSA-N    		 Cc1c(scn1)c2ccc(cc2)C(CCCN3CCC(CC3)c4ccc
    5c(c4)N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8
    )NC(=O)C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(
    CC1)F)O; Cc1c(scn1)c2ccc(cc2)[C@H](CCCN3
    CCC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7B
    r)N56)C8CCCC8)NC(=O)[C@@H]9C[C@H](CN9C(=
    O)[C@H](C(C)(C)C)NC(=O)C1(CC1)F)O; Cc1nc
    sc1c2ccc(cc2)[CH](CCCN3CCC(CC3)c4ccc5N6c
    7cccc(Br)c7C(=O)N=C6N(C8CCCC8)c5c4)NC(=O
    )[CH]9C[CH](O)CN9C(=O)[CH](NC(=O)C%10(F)
    CC%10)C(C)(C)C; Cc1ncsc1c2ccc(cc2)[C@H](
    CCCN3CCC(CC3)c4ccc5N6c7cccc(Br)c7C(=O)N=
    C6N(C8CCCC8)c5c4)NC(=O)[C@@H]9C[C@@H](O)
    CN9C(=O)[C@@H](NC(=O)C%10(F)CC%10)C(C)(C
    )C    		 (2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    23556
    IFG
    DB03861    		 3 C8 H16 N2 O4 InChI=1S/C8H16N2O4/c1-4(1
    2)10-8-7(14)6(13)5(3-11)2
    -9-8/h5-9,11,13-14H,2-3H2
    ,1H3,(H,10,12)/t5-,6+,7+,
    8-/m1/s1;
    IWVRQJNSUOIUFV-VGRMVHKJSA-N    		 CC(=O)NC1C(C(C(CN1)CO)O)O; O=C(NC1NCC(CO
    )C(O)C1O)C; CC(=O)N[C@H]1NC[C@H](CO)[C@H
    ](O)[C@@H]1O; CC(=O)N[C@@H]1[C@H]([C@H](
    [C@H](CN1)CO)O)O; CC(=O)N[CH]1NC[CH](CO)
    [CH](O)[CH]1O    		 (2R,3R,4S,5R)-2-ACETAMIDO-3,4-DIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE
    23557
    IFH    		 1 C15 H12 N6 O4 InChI=1S/C15H12N6O4/c16-1
    5-20-11-10(13(23)21-15)17
    -6-8(18-11)12(22)19-9(14(
    24)25)7-4-2-1-3-5-7/h1-6,
    9H,(H,19,22)(H,24,25)(H3,
    16,18,20,21,23);
    CKTFFRDVMHUKQB-UHFFFAOYSA-N    		 c1ccc(cc1)C(C(=O)O)NC(=O)c2cnc3c(n2)N=C(
    NC3=O)N; c1ccc(cc1)[C@H](C(=O)O)NC(=O)c2
    cnc3c(n2)N=C(NC3=O)N; NC1=Nc2nc(cnc2C(=O
    )N1)C(=O)NC(C(O)=O)c3ccccc3    		 (2R)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-2-phenyl-ethanoic acid;
    (R)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic acid
    23558
    IFI    		 4 C19 H22 N8 O3 InChI=1S/C19H22N8O3/c1-24
    -16(14(12-20-24)18(29)25-
    4-2-5-25)17(28)21-13-3-6-
    27-15(11-13)22-19(23-27)2
    6-7-9-30-10-8-26/h3,6,11-
    12H,2,4-5,7-10H2,1H3,(H,2
    1,28);
    XCQNFTGVTQAWMZ-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccn4c(c3)
    nc(n4)N5CCOCC5; Cn1ncc(C(=O)N2CCC2)c1C(=
    O)Nc3ccn4nc(nc4c3)N5CCOCC5; O=C(N1CCC1)c
    1cnn(C)c1C(=O)Nc1cc2nc(nn2cc1)N1CCOCC1    		 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    23559
    IFJ    		 2 C56 H70 Br N9 O6 S InChI=1S/C56H70BrN9O6S/c1
    -33(29-63-25-21-35(22-26-
    63)38-19-20-43-45(27-38)6
    5(39-11-8-9-12-39)54-61-5
    1(69)47-41(57)13-10-14-44
    (47)66(43)54)72-31-42(36-
    15-17-37(18-16-36)48-34(2
    )58-32-73-48)59-50(68)46-
    28-40(67)30-64(46)52(70)4
    9(55(3,4)5)60-53(71)56(23
    -24-56)62(6)7/h10,13-20,2
    7,32-33,35,39-40,42,46,49
    ,67H,8-9,11-12,21-26,28-3
    1H2,1-7H3,(H,59,68)(H,60,
    71)/t33-,40-,42+,46+,49-/
    m1/s1;
    AYSNCSVZNJFPCS-JAHFJGENSA-N    		 C[C@H](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(
    =O)N=C4N(C6CCCC6)c3c2)OC[C@H](NC(=O)[C@@
    H]7C[C@@H](O)CN7C(=O)[C@@H](NC(=O)C8(CC8
    )N(C)C)C(C)(C)C)c9ccc(cc9)c%10scnc%10C;
    Cc1c(scn1)c2ccc(cc2)[C@H](CO[C@H](C)CN3C
    CC(CC3)c4ccc5c(c4)N(C6=NC(=O)c7c(cccc7Br
    )N56)C8CCCC8)NC(=O)[C@@H]9C[C@H](CN9C(=O
    )[C@H](C(C)(C)C)NC(=O)C1(CC1)N(C)C)O; C[
    CH](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(=O)
    N=C4N(C6CCCC6)c3c2)OC[CH](NC(=O)[CH]7C[C
    H](O)CN7C(=O)[CH](NC(=O)C8(CC8)N(C)C)C(C
    )(C)C)c9ccc(cc9)c%10scnc%10C; Cc1c(scn1)
    c2ccc(cc2)C(COC(C)CN3CCC(CC3)c4ccc5c(c4)
    N(C6=NC(=O)c7c(cccc7Br)N56)C8CCCC8)NC(=O
    )C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)N(
    C)C)O    		 (2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    23560
    IFK    		 1 C29 H48 O3 InChI=1S/C29H48O3/c1-20(1
    0-8-16-28(3,4)32)24-12-6-
    7-13-25-23(11-9-17-29(24,
    25)5)15-14-22-18-26(30)21
    (2)27(31)19-22/h14-15,20,
    24-27,30-32H,2,6-13,16-19
    H2,1,3-5H3/b23-15+/t20-,2
    4+,25+,26-,27-,29-/m1/s1;
    NRMYHYALZGOEHF-NTXJFZDQSA-N    		 C[CH](CCCC(C)(C)O)[CH]1CCCC[CH]2C(CCC[C]
    12C)=CC=C3C[CH](O)C(=C)[CH](O)C3; CC(CCC
    C(C)(C)O)C1CCCCC2C1(CCCC2=CC=C3CC(C(=C)C
    (C3)O)O)C; C[C@H](CCCC(C)(C)O)[C@@H]1CCC
    C[C@H]2C(/CCC[C@]12C)=C/C=C3\C[C@@H](O)C
    (=C)[C@H](O)C3; C[C@H](CCCC(C)(C)O)[C@@H
    ]1CCCC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H]
    (C(=C)[C@@H](C3)O)O)C    		 (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
    23561
    IFL
    CHEMBL1213445    		 8 C6 H11 N O4 InChI=1S/C6H11NO4/c8-2-3-
    1-7-6(11)5(10)4(3)9/h3-5,
    8-10H,1-2H2,(H,7,11)/t3-,
    4-,5+/m1/s1;
    ARBXEMIAJIJEQI-WDCZJNDASA-N    		 O=C1NCC(CO)C(O)C1O; C1C(C(C(C(=O)N1)O)O)
    CO; OC[CH]1CNC(=O)[CH](O)[CH]1O; OC[C@H]
    1CNC(=O)[C@@H](O)[C@@H]1O; C1[C@@H]([C@H
    ]([C@@H](C(=O)N1)O)O)CO    		 (3S,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PIPERIDIN-2-ONE;
    ISOFAGOMINE LACTAM
    23562
    IFM
    CHEMBL206468
    DB04545
    ZINC000003813668    		 48 C6 H13 N O3 InChI=1S/C6H13NO3/c8-3-4-
    1-7-2-5(9)6(4)10/h4-10H,1
    -3H2/t4-,5-,6-/m1/s1;
    QPYJXFZUIJOGNX-HSUXUTPPSA-N    		 OC[CH]1CNC[CH](O)[CH]1O; C1[C@@H]([C@H](
    [C@@H](CN1)O)O)CO; OC1C(CO)CNCC1O; OC[C@
    H]1CNC[C@@H](O)[C@@H]1O; C1C(C(C(CN1)O)O
    )CO    		 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE;
    Afegostat;
    isofagomine;
    (3R,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-3,4-DIOL
    23563
    IFN    		 4 C24 H20 Br N5 O4 InChI=1S/C24H20BrN5O4/c1-
    30-10-14(25)7-17(24(30)33
    )23(32)29-18-9-20-19(8-16
    (18)22(31)26-15-11-34-12-
    15)27-21(28-20)13-5-3-2-4
    -6-13/h2-10,15H,11-12H2,1
    H3,(H,26,31)(H,27,28)(H,2
    9,32);
    WXPYFTHDDRZTRR-UHFFFAOYSA-N    		 CN1C=C(C=C(C1=O)C(=O)Nc2cc3c(cc2C(=O)NC4
    COC4)[nH]c(n3)c5ccccc5)Br; O=C(NC1COC1)c
    1cc2[NH]c(nc2cc1NC(=O)C1=CC(Br)=CN(C)C1=
    O)c1ccccc1; CN1C=C(Br)C=C(C(=O)Nc2cc3nc(
    [nH]c3cc2C(=O)NC4COC4)c5ccccc5)C1=O    		 5-[(5-bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide
    23564
    IFO    		 1 C23 H24 F2 N2 O7 S InChI=1S/C23H24F2N2O7S/c1
    -23(2,35(31)32)21(22(30)3
    4-13-15-8-9-16(24)10-19(1
    5)25)26-11-17(12-28)27-20
    (29)14-33-18-6-4-3-5-7-18
    /h3-12,21,26H,13-14H2,1-2
    H3,(H,27,29)(H,31,32)/b17
    -11-/t21-/m0/s1;
    YLWXTKUTNLREPM-LRJKXPEMSA-N    		 CC(C)([CH](NC=C(NC(=O)COc1ccccc1)C=O)C(=
    O)OCc2ccc(F)cc2F)[S](O)=O; CC(C)([C@H](C
    (=O)OCc1ccc(cc1F)F)N/C=C(/C=O)\NC(=O)COc
    2ccccc2)S(=O)O; CC(C)([C@@H](N\C=C(NC(=O
    )COc1ccccc1)\C=O)C(=O)OCc2ccc(F)cc2F)[S]
    (O)=O; CC(C)(C(C(=O)OCc1ccc(cc1F)F)NC=C(
    C=O)NC(=O)COc2ccccc2)S(=O)O    		 (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid;
    penicillin derivative (open form)
    23565
    IFP
    DB02885    		 9 C6 H4 F3 N3 InChI=1S/C6H4F3N3/c1-3-2-
    11-5(6(7,8)9)12-4(3)10/h2
    ,10H,1H2;
    YKFRUALXTUDSBW-UHFFFAOYSA-N    		 FC(F)(F)C1=NC(=N)C(=C)C=N1; FC(F)(F)C=1N
    =CC(=C)/C(=[N@H])N=1; C=C1C=NC(=NC1=N)C(
    F)(F)F    		 2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE;
    4-IMINO-5-METHIDYL-2-TRIFLUOROMETHYLPYRIMIDINE
    23566
    IFQ
    CHEMBL4789697    		 2 C17 H16 N6 O4 InChI=1S/C17H16N6O4/c18-1
    7-22-13-12(15(25)23-17)19
    -8-11(20-13)14(24)21-10(1
    6(26)27)7-6-9-4-2-1-3-5-9
    /h1-5,8,10H,6-7H2,(H,21,2
    4)(H,26,27)(H3,18,20,22,2
    3,25)/t10-/m0/s1;
    CHPGDIWMRACXGP-JTQLQIEISA-N    		 c1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)c2cnc3c(
    n2)N=C(NC3=O)N; NC1=Nc2nc(cnc2C(=O)N1)C(
    =O)N[CH](CCc3ccccc3)C(O)=O; NC1=Nc2nc(cn
    c2C(=O)N1)C(=O)N[C@@H](CCc3ccccc3)C(O)=O
    ; c1ccc(cc1)CCC(C(=O)O)NC(=O)c2cnc3c(n2)
    N=C(NC3=O)N    		 (2S)-2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]-4-phenyl-butanoic acid;
    (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-4-phenylbutanoic acid
    23567
    IFR
    CHEMBL3975467    		 4 C17 H24 N8 InChI=1S/C17H24N8/c1-11-1
    2(2)18-13(3)25-16(11)19-1
    4(21-25)7-8-15-20-17(22-2
    3(15)4)24-9-5-6-10-24/h5-
    10H2,1-4H3;
    GSUJGEYMUQOWQA-UHFFFAOYSA-N    		 Cc1c(nc(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4)C)
    C; Cn1nc(nc1CCc1nc2c(C)c(C)nc(C)n2n1)N1C
    CCC1; Cn1nc(nc1CCc2nn3c(C)nc(C)c(C)c3n2)
    N4CCCC4    		 (4R)-5,7,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine
    23568
    IFS
    CHEMBL1173337
    ZINC000053296834    		 1 C13 H21 O3 P S InChI=1S/C13H21O3PS/c1-10
    (2)15-17(14,16-11(3)4)13-
    8-6-5-7-12(13)9-18/h5-8,1
    0-11,18H,9H2,1-4H3;
    JFZVPWMZPZJUTE-UHFFFAOYSA-N    		 CC(C)OP(=O)(c1ccccc1CS)OC(C)C; O=P(OC(C)
    C)(OC(C)C)c1ccccc1CS; CC(C)O[P](=O)(OC(C
    )C)c1ccccc1CS    		 bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonate;
    Diisopropyl 2-(sulfanylmethyl)phenylphosphonate
    23569
    IFT    		 3 C20 H22 N4 O2 InChI=1S/C20H22N4O2/c1-12
    -19(22-13(2)21-12)15-9-7-
    14(8-10-15)11-18(25)23-20
    -16-5-3-4-6-17(16)26-24-2
    0/h7-10H,3-6,11H2,1-2H3,(
    H,21,22)(H,23,24,25);
    UAGJJYCCNWOONA-UHFFFAOYSA-N    		 Cc1[nH]c(c(C)n1)c2ccc(CC(=O)Nc3noc4CCCCc
    34)cc2; Cc1c([nH]c(n1)C)c2ccc(cc2)CC(=O)
    Nc3c4c(on3)CCCC4    		 2-[4-(2,4-dimethyl-1~{H}-imidazol-5-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
    23570
    IFU    		 1 C28 H48 O3 InChI=1S/C28H48O3/c1-20(9
    -7-15-27(2,3)31)25-11-5-6
    -12-26-22(10-8-16-28(25,2
    6)4)14-13-21-17-23(29)19-
    24(30)18-21/h13-14,20,23-
    26,29-31H,5-12,15-19H2,1-
    4H3/b22-14+/t20-,23-,24-,
    25+,26+,28-/m1/s1;
    XEWIJHYWJALCQQ-UBGSZRSCSA-N    		 C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@@H]\2[C
    @@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)
    C; C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C
    (/CCC[C@]12C)=C/[CH]=[C@]3C[C@@H](O)[CH2
    ][C@H](O)C3; C[CH](CCCC(C)(C)O)[CH]1CCCC
    [CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2
    ][CH](O)C3; CC(CCCC(C)(C)O)C1CCCCC2C1(CC
    CC2=CC=C3CC(CC(C3)O)O)C    		 (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol
    23571
    IFV
    CHEMBL3956406    		 4 C15 H18 Cl N7 InChI=1S/C15H18ClN7/c1-21
    -13(18-15(20-21)22-8-2-3-
    9-22)7-5-12-17-14-6-4-11(
    16)10-23(14)19-12/h4,6,10
    H,2-3,5,7-9H2,1H3;
    JWWFKKRFLPBIRO-UHFFFAOYSA-N    		 Cn1nc(nc1CCc1nc2ccc(Cl)cn2n1)N1CCCC1; Cn
    1c(nc(n1)N2CCCC2)CCc3nc4ccc(cn4n3)Cl; Cn
    1nc(nc1CCc2nn3cc(Cl)ccc3n2)N4CCCC4    		 (4R)-6-chloro-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyridine
    23572
    IFW    		 1 C20 H28 N6 O5 InChI=1S/C20H28N6O5/c1-13
    (2)10-16(20(29)24-30)19(2
    8)21-8-9-26-11-15(23-25-2
    6)12-31-18-7-5-4-6-17(18)
    22-14(3)27/h4-7,11,13,16,
    30H,8-10,12H2,1-3H3,(H,21
    ,28)(H,22,27)(H,24,29)/t1
    6-/m1/s1;
    OJABORXYWINGBT-MRXNPFEDSA-N    		 CC(C)CC(C(=O)NCCn1cc(nn1)COc2ccccc2NC(=O
    )C)C(=O)NO; CC(C)C[CH](C(=O)NO)C(=O)NCCn
    1cc(COc2ccccc2NC(C)=O)nn1; CC(C)C[C@@H](
    C(=O)NO)C(=O)NCCn1cc(COc2ccccc2NC(C)=O)n
    n1; CC(C)C[C@H](C(=O)NCCn1cc(nn1)COc2ccc
    cc2NC(=O)C)C(=O)NO    		 (2~{R})-~{N}-[2-[4-[(2-acetamidophenoxy)methyl]-1,2,3-triazol-1-yl]ethyl]-2-(2-methylpropyl)-~{N}'-oxidanyl-propanediamide
    23573
    IFX    		 2 C16 H16 N6 O3 InChI=1S/C16H16N6O3/c17-1
    6-21-13-12(15(25)22-16)18
    -7-11(20-13)14(24)19-10(8
    -23)6-9-4-2-1-3-5-9/h1-5,
    7,10,23H,6,8H2,(H,19,24)(
    H3,17,20,21,22,25)/t10-/m
    0/s1;
    KWFPHGVJBSZTTG-JTQLQIEISA-N    		 c1ccc(cc1)CC(CO)NC(=O)c2cnc3c(n2)N=C(NC3
    =O)N; c1ccc(cc1)C[C@@H](CO)NC(=O)c2cnc3c
    (n2)N=C(NC3=O)N; NC1=Nc2nc(cnc2C(=O)N1)C
    (=O)N[C@H](CO)Cc3ccccc3; NC1=Nc2nc(cnc2C
    (=O)N1)C(=O)N[CH](CO)Cc3ccccc3    		 2-azanyl-4-oxidanylidene-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]-3H-pteridine-7-carboxamide;
    (S)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-4-oxo-3,4-dihydropteridine-7-carboxamide
    23574
    IFY    		 4 C21 H20 N4 InChI=1S/C21H20N4/c1-15-1
    7(23-19-11-7-6-10-18(19)2
    2-15)12-13-21-24-20(14-25
    (21)2)16-8-4-3-5-9-16/h3-
    11,14H,12-13H2,1-2H3;
    UAOCQIAPVSVHRD-UHFFFAOYSA-N    		 Cn1cc(nc1CCc1nc2ccccc2nc1C)c1ccccc1; Cc1
    c(nc2ccccc2n1)CCc3nc(cn3C)c4ccccc4; Cn1c
    c(nc1CCc2nc3ccccc3nc2C)c4ccccc4    		 2-methyl-3-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
    23575
    IFZ
    CHEMBL5192389    		 2 C6 H6 Br N5 InChI=1S/C6H6BrN5/c1-8-6-
    4-3(9-2-10-6)5(7)12-11-4/
    h2H,1H3,(H,11,12)(H,8,9,1
    0);
    AOVWLHFPQGGIAW-UHFFFAOYSA-N    		 CNc1ncnc2c(Br)[nH]nc12; CNc1c2c(c([nH]n2
    )Br)ncn1    		 3-bromanyl-~{N}-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
    23576
    IG
    ZINC000013544314    		 0 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    7-4-8(14-10(18)13-7)15(2-
    12-4)9-6(17)5(16)3(23-9)1
    -22-24(19,20)21/h2-3,5-6,
    9,16-17H,1H2,(H2,19,20,21
    )(H3,11,13,14,18)/t3-,5-,
    6-,9-/m1/s1;
    CGCGQFDYTLYDPF-UUOKFMHZSA-N    		 NC1=C2N=CN([CH]3O[CH](CO[P](O)(O)=O)[CH]
    (O)[CH]3O)C2=NC(=O)N1; O=C3N=C1C(N=CN1C2
    OC(C(O)C2O)COP(=O)(O)O)=C(N)N3; C1=NC2=C
    (NC(=O)N=C2N1C3C(C(C(O3)COP(=O)(O)O)O)O)
    N; C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@
    @H]([C@H](O3)COP(=O)(O)O)O)O)N; NC1=C2N=
    CN([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)
    [C@H]3O)C2=NC(=O)N1    		 ISOGUANOSINE-5'-MONOPHOSPHATE
    23577
    IG0    		 1 C29 H50 O3 InChI=1S/C29H50O3/c1-20(1
    0-8-16-28(3,4)32)24-12-6-
    7-13-25-23(11-9-17-29(24,
    25)5)15-14-22-18-26(30)21
    (2)27(31)19-22/h14-15,20-
    21,24-27,30-32H,6-13,16-1
    9H2,1-5H3/b22-14-,23-15+/
    t20-,21-,24+,25+,26-,27-,
    29-/m1/s1;
    AVNUSPMNPZNONM-DHXJDUGVSA-N    		 CC1[C@@H](CC(=C/C=C/2\CCC[C@]3([C@H]2CCC
    C[C@H]3[C@H](C)CCCC(C)(C)O)C)C[C@H]1O)O;
    C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/
    CCC[C@]12C)=C/[CH]=[C@]3C[C@@H](O)[CH](C
    )[C@H](O)C3; C[CH](CCCC(C)(C)O)[CH]1CCCC
    [CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH]
    (C)[CH](O)C3; CC1C(CC(=CC=C2CCCC3(C2CCCC
    C3C(C)CCCC(C)(C)O)C)CC1O)O    		 (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{R},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,8,9,9~{a}-hexahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-methyl-cyclohexane-1,3-diol
    23578
    IG1    		 4 C18 H19 N7 O2 InChI=1S/C18H19N7O2/c1-23
    -15(10-14(22-23)13-6-3-4-
    7-19-13)21-17(26)16-12(11
    -20-24(16)2)18(27)25-8-5-
    9-25/h3-4,6-7,10-11H,5,8-
    9H2,1-2H3,(H,21,26);
    NSPOMBFWRXNIDE-UHFFFAOYSA-N    		 Cn1nc(cc1NC(=O)c1c(cnn1C)C(=O)N1CCC1)c1n
    cccc1; Cn1c(cc(n1)c2ccccn2)NC(=O)c3c(cnn
    3C)C(=O)N4CCC4; Cn1ncc(C(=O)N2CCC2)c1C(=
    O)Nc3cc(nn3C)c4ccccn4    		 4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-pyrazole-5-carboxamide
    23579
    IG2    		 25 C6 H11 N2 O6 P InChI=1S/C6H11N2O6P/c9-5(
    2-14-15(11,12)13)6(10)4-1
    -7-3-8-4/h1,3,5-6,9-10H,2
    H2,(H,7,8)(H2,11,12,13)/t
    5-,6-/m0/s1;
    HFYBTHCYPKEDQQ-WDSKDSINSA-N    		 c1c([nH]cn1)C(C(COP(=O)(O)O)O)O; c1c([nH
    ]cn1)[C@@H]([C@H](COP(=O)(O)O)O)O; O[CH]
    (CO[P](O)(O)=O)[CH](O)c1[nH]cnc1; O[C@@H
    ](CO[P](O)(O)=O)[C@@H](O)c1[nH]cnc1; O=P
    (O)(O)OCC(O)C(O)c1cncn1    		 (2S,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl dihydrogen phosphate
    23580
    IG3    		 1 C26 H23 N7 O4 S3 InChI=1S/C26H23N7O4S3/c1-
    40(36,37)32-19-9-5-8-18(1
    4-19)20-15-38-25(29-20)30
    -21(34)16-39-26-31-23-22(
    27-11-12-28-23)24(35)33(2
    6)13-10-17-6-3-2-4-7-17/h
    2-9,11-12,14-15,32H,10,13
    ,16H2,1H3,(H,29,30,34);
    ZQUVBPXCXCKORU-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc(c1)c2csc(n2)NC(=O)CSC3
    =Nc4c(nccn4)C(=O)N3CCc5ccccc5; C[S](=O)(
    =O)Nc1cccc(c1)c2csc(NC(=O)CSC3=Nc4nccnc4
    C(=O)N3CCc5ccccc5)n2    		 ~{N}-[4-[3-(methylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-2-[4-oxidanylidene-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-ethanamide
    23581
    IG5    		 1 C31 H52 O4 InChI=1S/C31H52O4/c1-22(1
    0-7-17-30(2,3)35)26-13-5-
    6-14-27-24(11-8-18-31(26,
    27)4)16-15-23-20-28(33)25
    (12-9-19-32)29(34)21-23/h
    12,15-16,22,26-29,32-35H,
    5-11,13-14,17-21H2,1-4H3/
    b23-15-,24-16+,25-12+/t22
    -,26+,27+,28-,29-,31-/m1/
    s1;
    UMSSGYONEBAMGL-DNSSBSRKSA-N    		 C[C@H](CCCC(C)(C)O)[C@@H]1CCCC[C@H]2C(/C
    CC[C@]12C)=C/C=C3/C[C@@H](O)\C(=C/CCO)[C
    @H](O)C3; C[CH](CCCC(C)(C)O)[CH]1CCCC[CH
    ]2C(CCC[C]12C)=CC=C3C[CH](O)C(=CCCO)[CH]
    (O)C3; CC(CCCC(C)(C)O)C1CCCCC2C1(CCCC2=C
    C=C3CC(C(=CCCO)C(C3)O)O)C; C[C@H](CCCC(C
    )(C)O)[C@@H]1CCCC[C@@H]\2[C@@]1(CCC/C2=C
    \C=C3C[C@H](C(=CCCO)[C@@H](C3)O)O)C    		 (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol
    23582
    IG6    		 4 C20 H18 F3 N5 InChI=1S/C20H18F3N5/c1-13
    -19(20(21,22)23)25-18-11-
    9-15(26-28(13)18)8-10-17-
    24-16(12-27(17)2)14-6-4-3
    -5-7-14/h3-7,9,11-12H,8,1
    0H2,1-2H3;
    KCTAYNOHWHMWOI-UHFFFAOYSA-N    		 Cn1cc(nc1CCc2ccc3nc(c(C)n3n2)C(F)(F)F)c4
    ccccc4; FC(F)(F)c1nc2ccc(nn2c1C)CCc1nc(c
    n1C)c1ccccc1; Cc1c(nc2n1nc(cc2)CCc3nc(cn
    3C)c4ccccc4)C(F)(F)F    		 (4S)-3-methyl-6-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
    23583
    IG7    		 3 C54 H104 N2 O6 S InChI=1S/C54H104N2O6S/c1-
    4-7-10-13-16-19-22-25-28-
    31-34-37-40-43-51(57)56-5
    0(54(55)60)48-63-47-49(62
    -53(59)45-42-39-36-33-30-
    27-24-21-18-15-12-9-6-3)4
    6-61-52(58)44-41-38-35-32
    -29-26-23-20-17-14-11-8-5
    -2/h49-50H,4-48H2,1-3H3,(
    H2,55,60)(H,56,57)/t49-,5
    0+/m0/s1;
    YHUVNRUCZVBSAB-LOYCUKJKSA-N    		 CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCC
    CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N;
    CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](COC
    (=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
    C)C(N)=O; CCCCCCCCCCCCCCCC(=O)N[C@H](CSC
    [C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC
    CCCCCCCCCC)C(=O)N; CCCCCCCCCCCCCCCC(=O)N
    [CH](CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=
    O)CCCCCCCCCCCCCCC)C(N)=O    		 [(2~{S})-3-[(2~{S})-3-azanyl-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate
    23584
    IG8    		 0 C10 H20 O3 InChI=1S/C10H20O3/c1-2-3-
    4-5-6-7-9(11)8-10(12)13/h
    9,11H,2-8H2,1H3,(H,12,13)
    /t9-/m1/s1;
    FYSSBMZUBSBFJL-SECBINFHSA-N    		 CCCCCCC[C@@H](O)CC(O)=O; CCCCCCC[C@H](CC
    (=O)O)O; CCCCCCC[CH](O)CC(O)=O; CCCCCCCC
    (CC(=O)O)O    		 (3~{R})-3-oxidanyldecanoic acid
    23585
    IG9    		 4 C21 H19 N7 O2 InChI=1S/C21H19N7O2/c1-26
    -19(15(11-23-26)21(30)27-
    9-4-10-27)20(29)25-17-12-
    28(13-22-17)18-8-7-14-5-2
    -3-6-16(14)24-18/h2-3,5-8
    ,11-13H,4,9-10H2,1H3,(H,2
    5,29);
    HLOIHBUUYVDORH-UHFFFAOYSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1cn(cn1)c1ccc2ccccc
    2n1)N1CCC1; Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc
    3cn(cn3)c4ccc5ccccc5n4; Cn1c(c(cn1)C(=O)
    N2CCC2)C(=O)Nc3cn(cn3)c4ccc5ccccc5n4    		 4-(azetidine-1-carbonyl)-1-methyl-N-[1-(quinolin-2-yl)-1H-imidazol-4-yl]-1H-pyrazole-5-carboxamide
    23586
    IGA
    CHEMBL506639
    ZINC000084403374    		 1 C5 H5 N5 O InChI=1S/C5H5N5O/c6-3-2-4
    (8-1-7-2)10-5(11)9-3/h1H,
    (H4,6,7,8,9,10,11);
    DRAVOWXCEBXPTN-UHFFFAOYSA-N    		 c1[nH]c2c(n1)NC(=O)N=C2N; NC1=NC(=O)Nc2n
    c[nH]c12; O=C2N=C(c1c(ncn1)N2)N    		 6-amino-3,7-dihydro-2H-purin-2-one;
    Isoguanine
    23587
    IGB
    ZINC000059222212    		 2 C6 H F11 O3 InChI=1S/C6HF11O3/c7-2(1(
    18)19,4(10,11)12)20-6(16,
    17)3(8,9)5(13,14)15/h(H,1
    8,19)/t2-/m0/s1;
    CSEBNABAWMZWIF-REOHCLBHSA-N    		 C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)
    F)F)O; OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)
    (F)F)C(F)(F)F; C(=O)([C@@](C(F)(F)F)(OC(
    C(C(F)(F)F)(F)F)(F)F)F)O; OC(=O)[C](F)(O
    C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F    		 (2R)-2,3,3,3-tetrakis(fluoranyl)-2-[1,1,2,2,3,3,3-heptakis(fluoranyl)propoxy]propanoic acid;
    2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoic acid
    23588
    IGC    		 2 C44 H81 N O18 InChI=1S/C44H81NO18/c1-3-
    5-7-9-10-11-12-13-14-15-1
    6-18-19-21-28(49)27(45-32
    (50)22-20-17-8-6-4-2)26-5
    8-42-38(56)36(54)40(31(25
    -48)61-42)62-44-39(57)41(
    34(52)30(24-47)60-44)63-4
    3-37(55)35(53)33(51)29(23
    -46)59-43/h19,21,27-31,33
    -44,46-49,51-57H,3-18,20,
    22-26H2,1-2H3,(H,45,50)/b
    21-19+/t27-,28+,29?,30+,3
    1+,33?,34-,35?,36+,37?,38
    +,39+,40+,41-,42+,43?,44-
    /m0/s1;
    RWHPBLFPAUXKDB-WOYQYECOSA-N    		 CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC
    2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)
    O)O)O)NC(=O)CCCCCCC)O; CCCCCCCCCCCCCC=C[
    CH](O)[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[
    CH](CO)[CH](O)[CH](OC3OC(CO)C(O)C(O)C3O)
    [CH]2O)[CH](O)[CH]1O)NC(=O)CCCCCCC; CCCC
    CCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[
    C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O
    )[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]2O)[C@H
    ](O)[C@H]1O)NC(=O)CCCCCCC; CCCCCCCCCCCCC
    /C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C
    @@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@
    H]([C@H](O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)
    O)O)O)NC(=O)CCCCCCC)O; O=C(NC(COC3OC(C(O
    C2OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C2O)C
    (O)C3O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC    		 N-[(1S,2R,3E)-1-({[ALPHA-D-GALACTOPYRANOSYL-(1->3)-BETA-D-GALACTOPYRANOSYL-(1->4)-BETA-D-GLUCOPYRANOSYL]OXY}METHYL)-2-H YDROXYHEPTADEC-3-EN-1-YL]OCTANAMIDE;
    ISOGLOBOTRIHEXOSYLCERAMIDE
    23589
    IGD
    CHEMBL372199
    ZINC000100420057    		 1 C19 H17 Cl F5 N O4 S2 InChI=1S/C19H17ClF5NO4S2/
    c20-12-1-4-15(5-2-12)31(2
    7,28)18(16-11-13(21)3-6-1
    7(16)22)9-7-14(8-10-18)26
    -32(29,30)19(23,24)25/h1-
    6,11,14,26H,7-10H2/t14-,1
    8+;
    WDZVWDXOIGQJIO-UJKQEGAGSA-N    		 Fc1ccc(F)c(c1)[C@]2(CC[C@@H](CC2)N[S](=O
    )(=O)C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3; F
    c1ccc(F)c(c1)[C]2(CC[CH](CC2)N[S](=O)(=O
    )C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3; c1cc(
    ccc1S(=O)(=O)C2(CCC(CC2)NS(=O)(=O)C(F)(F
    )F)c3cc(ccc3F)F)Cl    		 ~{N}-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
    23590
    IGE    		 4 C20 H17 N3 O2 InChI=1S/C20H17N3O2/c1-13
    -17(22-18(21-13)14-7-3-2-
    4-8-14)11-12-23-19(24)15-
    9-5-6-10-16(15)20(23)25/h
    2-10H,11-12H2,1H3,(H,21,2
    2);
    BIDCGVLZDMVKQX-UHFFFAOYSA-N    		 Cc1nc([nH]c1CCN2C(=O)c3ccccc3C2=O)c4cccc
    c4; Cc1c([nH]c(n1)c2ccccc2)CCN3C(=O)c4cc
    ccc4C3=O; Cc1nc([NH]c1CCN1C(=O)c2ccccc2C
    1=O)c1ccccc1    		 2-[2-(4-methyl-2-phenyl-1H-imidazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
    23591
    IGF    		 4 C7 H11 N O2 S2 InChI=1S/C7H11NO2S2/c1-5-
    4-7(6(2)11-5)12(9,10)8-3/
    h4,8H,1-3H3;
    MQZNMDAQVFXGMG-UHFFFAOYSA-N    		 CN[S](=O)(=O)c1cc(C)sc1C; Cc1cc(c(s1)C)S
    (=O)(=O)NC    		 N,2,5-trimethyl-3-thiophenesulfonamide
    23592
    IGI    		 4 C18 H24 N6 InChI=1S/C18H24N6/c1-12-1
    0-19-13(2)18-21-16(22-24(
    12)18)8-9-17-20-15(11-23(
    17)3)14-6-4-5-7-14/h10-11
    ,14H,4-9H2,1-3H3;
    IHMORQYQBFBCKC-UHFFFAOYSA-N    		 Cn1cc(nc1CCc1nc2c(C)ncc(C)n2n1)C1CCCC1;
    Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)C4CCCC4;
    Cc1cnc(c2n1nc(n2)CCc3nc(cn3C)C4CCCC4)C    		 (4S)-2-[2-(4-cyclopentyl-1-methyl-1H-imidazol-2-yl)ethyl]-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
    23593
    IGJ
    CHEMBL5170489    		 1 C20 H20 F N7 O InChI=1S/C20H20FN7O/c1-11
    -6-15-12(4-3-5-23-15)7-14
    (11)25-19-24-10-17-18(26-
    19)28(20(29)27(17)2)16-9-
    22-8-13(16)21/h3-7,10,13,
    16,22H,8-9H2,1-2H3,(H,24,
    25,26)/t13-,16-/m1/s1;
    VHGGSMHLKWIQAF-CZUORRHYSA-N    		 Cc1cc2c(cccn2)cc1Nc3ncc4c(n3)N(C(=O)N4C)
    C5CNCC5F; Cc1cc2c(cccn2)cc1Nc3ncc4c(n3)N
    (C(=O)N4C)[C@@H]5CNC[C@H]5F; CN1C(=O)N([
    CH]2CNC[CH]2F)c3nc(Nc4cc5cccnc5cc4C)ncc1
    3; CN1C(=O)N([C@@H]2CNC[C@H]2F)c3nc(Nc4c
    c5cccnc5cc4C)ncc13    		 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
    23594
    IGL
    CHEMBL434785
    DB04061
    ZINC000006117201    		 0 C11 H13 N O2 InChI=1S/C11H13NO2/c12-10
    (11(13)14)9-5-7-3-1-2-4-8
    (7)6-9/h1-4,9-10H,5-6,12H
    2,(H,13,14)/t10-/m1/s1;
    GUDHMDVRURNAHL-SNVBAGLBSA-N    		 N[CH](C1Cc2ccccc2C1)C(O)=O; N[C@H](C1Cc2
    ccccc2C1)C(O)=O; O=C(O)C(N)C2Cc1ccccc1C2
    ; c1ccc2c(c1)CC(C2)C(C(=O)O)N; c1ccc2c(c
    1)CC(C2)[C@H](C(=O)O)N    		 ALPHA-AMINO-2-INDANACETIC ACID
    23595
    IGM
    CHEMBL2408268
    ZINC000096913648    		 1 C26 H24 Cl2 N4 O5 S2 InChI=1S/C26H24Cl2N4O5S2/
    c27-21-12-22(28)24(39(35,
    36)32-7-9-37-10-8-32)11-1
    9(21)25(34)30-26-20(13-29
    )18-5-6-31(15-23(18)38-26
    )14-16-1-3-17(33)4-2-16/h
    1-4,11-12,33H,5-10,14-15H
    2,(H,30,34);
    VSLIZFRORGVSOU-UHFFFAOYSA-N    		 Oc1ccc(CN2CCc3c(C2)sc(NC(=O)c4cc(c(Cl)cc
    4Cl)[S](=O)(=O)N5CCOCC5)c3C#N)cc1; O=S(=
    O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c
    (c3C#N)CCN(C4)Cc5ccc(O)cc5; c1cc(ccc1CN2
    CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=
    O)(=O)N5CCOCC5)C2)O    		 2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide
    23596
    IGN
    CHEMBL114715
    ZINC000003794149    		 2 C21 H38 N6 O4 InChI=1S/C21H38N6O4/c22-2
    1(23)25-11-6-10-24-19(30)
    17-9-4-5-12-27(17)20(31)1
    6(26-14-18(28)29)13-15-7-
    2-1-3-8-15/h15-17,26H,1-1
    4H2,(H,24,30)(H,28,29)(H4
    ,22,23,25)/t16-,17+/m1/s1;
    CDPROXZBMHOBTQ-SJORKVTESA-N    		 C1CCC(CC1)CC(C(=O)N2CCCCC2C(=O)NCCCNC(=N
    )N)NCC(=O)O; O=C(N1C(C(=O)NCCCNC(=[N@H])
    N)CCCC1)C(NCC(=O)O)CC2CCCCC2; NC(=N)NCCC
    NC(=O)[CH]1CCCCN1C(=O)[CH](CC2CCCCC2)NCC
    (O)=O; C1CCC(CC1)C[C@H](C(=O)N2CCCC[C@H]
    2C(=O)NCCCNC(=N)N)NCC(=O)O; NC(=N)NCCCNC
    (=O)[C@@H]1CCCCN1C(=O)[C@@H](CC2CCCCC2)N
    CC(O)=O    		 {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID;
    INOGATRAN (ASTRA-ZENECA)
    23597
    IGO
    CHEMBL3912952    		 4 C17 H24 N8 InChI=1S/C17H24N8/c1-11-1
    3(3)25-16(12(2)18-11)19-1
    4(21-25)7-8-15-20-17(22-2
    3(15)4)24-9-5-6-10-24/h5-
    10H2,1-4H3;
    OLLMHJKEIBORDO-UHFFFAOYSA-N    		 Cn1nc(nc1CCc1nc2c(C)nc(C)c(C)n2n1)N1CCCC
    1; Cn1nc(nc1CCc2nn3c(C)c(C)nc(C)c3n2)N4C
    CCC4; Cc1c(n2c(c(n1)C)nc(n2)CCc3nc(nn3C)
    N4CCCC4)C    		 (4S)-5,6,8-trimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
    23598
    IGP
    DB04143    		 7 C11 H14 N O6 P InChI=1S/C11H14NO6P/c13-1
    0(6-18-19(15,16)17)11(14)
    8-5-12-9-4-2-1-3-7(8)9/h1
    -5,10-14H,6H2,(H2,15,16,1
    7)/t10-,11+/m1/s1;
    NQEQTYPJSIEPHW-MNOVXSKESA-N    		 c1ccc2c(c1)c(c[nH]2)C(C(COP(=O)(O)O)O)O;
    O[CH](CO[P](O)(O)=O)[CH](O)c1c[nH]c2ccc
    cc12; c1ccc2c(c1)c(c[nH]2)[C@@H]([C@@H](
    COP(=O)(O)O)O)O; O[C@H](CO[P](O)(O)=O)[C
    @@H](O)c1c[nH]c2ccccc12; O=P(O)(O)OCC(O)
    C(O)c2c1ccccc1nc2    		 INDOLE-3-GLYCEROL PHOSPHATE
    23599
    IGQ    		 3 C16 H16 N2 O2 InChI=1S/C16H16N2O2/c19-1
    6(13-9-10-5-1-2-6-11(10)1
    3)17-15-12-7-3-4-8-14(12)
    20-18-15/h1-2,5-6,13H,3-4
    ,7-9H2,(H,17,18,19)/t13-/
    m1/s1;
    TVCMRADHQQGKOS-CYBMUJFWSA-N    		 c1ccc2c(c1)C[C@H]2C(=O)Nc3c4c(on3)CCCC4;
    O=C(Nc1noc2CCCCc12)[C@@H]3Cc4ccccc34; O
    =C(Nc1noc2CCCCc12)[CH]3Cc4ccccc34; c1ccc
    2c(c1)CC2C(=O)Nc3c4c(on3)CCCC4    		 (7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
    23600
    IGS    		 4 C32 H28 F2 N8 O4 S InChI=1S/C32H28F2N8O4S/c1
    -2-28(43)35-14-7-15-46-32
    -24-17-22(18-36-31(24)38-
    39-32)27-19-42(41-37-27)3
    0-25(33)12-13-26(29(30)34
    )40-47(44,45)23-11-6-10-2
    1(16-23)20-8-4-3-5-9-20/h
    3-6,8-13,16-19,40H,2,7,14
    -15H2,1H3,(H,35,43)(H,36,
    38,39);
    CWIXDXZUNUCBPW-UHFFFAOYSA-N    		 CCC(=O)NCCCOc1n[nH]c2ncc(cc12)c3cn(nn3)c
    4c(F)ccc(N[S](=O)(=O)c5cccc(c5)c6ccccc6)
    c4F; CCC(=O)NCCCOc1c2cc(cnc2[nH]n1)c3cn(
    nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc(c5)c6cc
    ccc6)F    		 ~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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