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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
    24001
    ISC    		 14 C10 H10 O6 InChI=1S/C10H10O6/c1-5(9(
    12)13)16-7-4-2-3-6(8(7)11
    )10(14)15/h2-4,7-8,11H,1H
    2,(H,12,13)(H,14,15)/t7-,
    8-/m0/s1;
    NTGWPRCCOQCMGE-YUMQZZPRSA-N    		 O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1O; C=C(C(
    =O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O; O[C@
    @H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O; O
    [CH]1[CH](OC(=C)C(O)=O)C=CC=C1C(O)=O; C=
    C(C(=O)O)OC1C=CC=C(C1O)C(=O)O    		 (5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid;
    ISOCHORISMIC ACID
    24002
    ISD
    CHEMBL486293
    ZINC000100006772    		 3 C6 H8 O6 InChI=1S/C6H8O6/c7-1-2(8)
    5-3(9)4(10)6(11)12-5/h2,5
    ,7-10H,1H2/t2-,5-/m1/s1;
    CIWBSHSKHKDKBQ-DUZGATOHSA-N    		 OC[CH](O)[CH]1OC(=O)C(=C1O)O; C(C(C1C(=C
    (C(=O)O1)O)O)O)O; OC[C@@H](O)[C@H]1OC(=O
    )C(=C1O)O; C([C@H]([C@@H]1C(=C(C(=O)O1)O
    )O)O)O; O=C1OC(C(O)=C1O)C(O)CO    		 ISOASCORBIC ACID;
    (5R)-5-[(1R)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYFURAN-2(5H)-ONE
    24003
    ISE    		 5 C6 H10 O6 InChI=1S/C6H10O6/c7-1-2(8
    )4(10)6(12)5(11)3(1)9/h1-
    5,7-11H/t1-,2-,3+,4+,5-;
    VYEGBDHSGHXOGT-HYFGLKJPSA-N    		 C1(C(C(C(=O)C(C1O)O)O)O)O; O=C1C(O)C(O)C
    (O)C(O)C1O; O[CH]1[CH](O)[CH](O)C(=O)[CH
    ](O)[CH]1O; [C@H]1([C@H](C(=O)[C@H]([C@@
    H](C1O)O)O)O)O; O[C@H]1[C@H](O)[C@@H](O)
    C(=O)[C@@H](O)[C@@H]1O    		 (2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexanone;
    Inosose;
    Myo-inosose
    24004
    ISF
    DB03752
    ZINC000002047443    		 2 C14 H11 I O3 S InChI=1S/C14H11IO3S/c1-8(
    14(17)18)9-2-4-10(5-3-9)1
    3(16)11-6-7-12(15)19-11/h
    2-8H,1H3,(H,17,18)/t8-/m0
    /s1;
    UIZPHGUBGPJBAR-QMMMGPOBSA-N    		 CC(c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O; C[C
    H](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2; C[C
    @H](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2; C[
    C@@H](c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O;
    O=C(c1ccc(cc1)C(C(=O)O)C)c2sc(I)cc2    		 P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID
    24005
    ISG    		 2 C24 H33 N3 O5 InChI=1S/C24H33N3O5/c1-15
    (2)10-21(23(30)26-19(13-2
    8)11-17-8-9-25-22(17)29)2
    7-24(31)32-14-18-12-20(18
    )16-6-4-3-5-7-16/h3-7,13,
    15,17-21H,8-12,14H2,1-2H3
    ,(H,25,29)(H,26,30)(H,27,
    31)/t17-,18-,19-,20-,21-/
    m0/s1;
    HUKBDAJESLCQRJ-SXYSDOLCSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C=O)NC(=O)OC[C@@H]2C[C@H]2c3ccccc3; CC
    (C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1c2ccccc2
    )C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O; CC(C)
    C[CH](NC(=O)OC[CH]1C[CH]1c2ccccc2)C(=O)N
    [CH](C[CH]3CCNC3=O)C=O; CC(C)CC(C(=O)NC(
    CC1CCNC1=O)C=O)NC(=O)OCC2CC2c3ccccc3; CC
    (C)CC(NC(=O)OCC1CC1c1ccccc1)C(=O)NC(CC1C
    CNC1=O)C=O    		 N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide
    24006
    ISH
    ZINC000013675184    		 0 C17 H27 N5 O InChI=1S/C17H27N5O/c1-20(
    2)8-5-9-22-16-13-10-12(11
    -21(3)4)23-15(13)7-6-14(1
    6)19-17(22)18/h6-7,12H,5,
    8-11H2,1-4H3,(H2,18,19)/t
    12-/m1/s1;
    PFHMRNGLRJXGSW-GFCCVEGCSA-N    		 CN(C)CCCn1c(N)nc2ccc3O[C@@H](CN(C)C)Cc3c
    12; CN(C)CCCn1c2c(ccc3c2C[C@@H](O3)CN(C)
    C)nc1N; CN(C)CCCn1c2c(ccc3c2CC(O3)CN(C)C
    )nc1N; CN(C)CCCn1c(N)nc2ccc3O[CH](CN(C)C
    )Cc3c12    		 (7R)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine
    24007
    ISI
    ZINC000013675186    		 0 C17 H27 N5 O InChI=1S/C17H27N5O/c1-20(
    2)8-5-9-22-16-13-10-12(11
    -21(3)4)23-15(13)7-6-14(1
    6)19-17(22)18/h6-7,12H,5,
    8-11H2,1-4H3,(H2,18,19)/t
    12-/m0/s1;
    PFHMRNGLRJXGSW-LBPRGKRZSA-N    		 CN(C)CCCn1c2c(ccc3c2C[C@H](O3)CN(C)C)nc1
    N; CN(C)CCCn1c(N)nc2ccc3O[C@H](CN(C)C)Cc
    3c12; CN(C)CCCn1c2c(ccc3c2CC(O3)CN(C)C)n
    c1N; CN(C)CCCn1c(N)nc2ccc3O[CH](CN(C)C)C
    c3c12    		 (7S)-7-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazol-2-amine
    24008
    ISJ
    ZINC000003869471    		 23 C10 H10 O6 InChI=1S/C10H10O6/c1-5(9(
    12)13)16-8-4-6(10(14)15)2
    -3-7(8)11/h2-4,7-8,11H,1H
    2,(H,12,13)(H,14,15)/t7-,
    8-/m1/s1;
    WTFXTQVDAKGDEY-HTQZYQBOSA-N    		 C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
    ; O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)
    =O; O[CH]1C=CC(=C[CH]1OC(=C)C(O)=O)C(O)=
    O; O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1; C
    =C(C(=O)O)OC1C=C(C=CC1O)C(=O)O    		 (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid;
    Chorismic Acid
    24009
    ISK    		 2 C7 H9 Br N2 O2 InChI=1S/C7H9BrN2O2/c1-6(
    11)10-5-7(12)9-4-2-3-8/h4
    -5H2,1H3,(H,9,12)(H,10,11
    );
    VNYCHSVZFAMMQB-UHFFFAOYSA-N    		 CC(=O)NCC(=O)NCC#CBr 2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide
    24010
    ISL
    ZINC000031308912    		 1 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    4(15)7(17)8(18)5(16)3-22-
    12-11(21)10(20)9(19)6(2-1
    4)23-12/h5-14,16-21H,1-3H
    2/t5-,6-,7-,8-,9-,10+,11-
    ,12+/m1/s1;
    RJPPRBMGVWEZRR-WTZPKTTFSA-N    		 C(C1C(C(C(C(O1)OCC(C(C(C(=O)CO)O)O)O)O)O
    )O)O; OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O
    )[C@H](O)C(=O)CO)[C@H](O)[C@@H](O)[C@@H]
    1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1
    )OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)
    O)O; O=C(CO)C(O)C(O)C(O)COC1OC(C(O)C(O)C
    1O)CO; OC[CH]1O[CH](OC[CH](O)[CH](O)[CH]
    (O)C(=O)CO)[CH](O)[CH](O)[CH]1O    		 6-O-alpha-D-glucopyranosyl-D-fructose;
    6-O-alpha-D-glucosyl-D-fructose;
    6-O-D-glucosyl-D-fructose;
    6-O-glucosyl-D-fructose
    24011
    ISM
    ZINC000058649990    		 1 C10 H11 N O4 InChI=1S/C10H11NO4/c1-15-
    9(12)4-6-2-3-7(11)5-8(6)1
    0(13)14/h2-3,5H,4,11H2,1H
    3,(H,13,14);
    NRWKEWXVSUGTJF-UHFFFAOYSA-N    		 COC(=O)Cc1ccc(cc1C(=O)O)N; COC(=O)Cc1ccc
    (N)cc1C(O)=O; O=C(O)c1cc(N)ccc1CC(=O)OC    		 5-AMINO-2-(2-METHOXY-2-OXOETHYL)BENZOIC ACID
    24012
    ISN
    CHEMBL326294
    DB02095
    ZINC000002047514    		 25 C8 H5 N O2 InChI=1S/C8H5NO2/c10-7-5-
    3-1-2-4-6(5)9-8(7)11/h1-4
    H,(H,9,10,11);
    JXDYKVIHCLTXOP-UHFFFAOYSA-N    		 O=C1Nc2ccccc2C1=O; O=C2c1ccccc1NC2=O; c1
    ccc2c(c1)C(=O)C(=O)N2    		 ISATIN
    24013
    ISO
    DB02114
    ZINC000001683362    		 0 C9 H13 N InChI=1S/C9H13N/c1-7(2)8-
    3-5-9(10)6-4-8/h3-7H,10H2
    ,1-2H3;
    LRTFPLFDLJYEKT-UHFFFAOYSA-N    		 CC(C)c1ccc(cc1)N; CC(C)c1ccc(N)cc1; Nc1c
    cc(cc1)C(C)C    		 PARA-ISOPROPYLANILINE
    24014
    ISP
    CHEMBL144888
    DB03976
    ZINC000001673625    		 12 C3 H9 O4 P InChI=1S/C3H9O4P/c1-3(2)7
    -8(4,5)6/h3H,1-2H3,(H2,4,
    5,6);
    QPPQHRDVPBTVEV-UHFFFAOYSA-N    		 CC(C)OP(=O)(O)O; CC(C)O[P](O)(O)=O; O=P(
    O)(O)OC(C)C    		 PHOSPHORYLISOPROPANE
    24015
    ISQ
    CHEMBL12315
    DB04329
    ZINC000000896098    		 4 C9 H7 N InChI=1S/C9H7N/c1-2-4-9-7
    -10-6-5-8(9)3-1/h1-7H;
    AWJUIBRHMBBTKR-UHFFFAOYSA-N    		 c1ccc2cnccc2c1; n2ccc1c(cccc1)c2 ISOQUINOLINE
    24016
    ISS
    ZINC000005828738    		 9 C7 H11 N O3 InChI=1S/C7H11NO3/c9-4-1-
    3-8-6-7(11)2-5-10/h1,3-4,
    8,10H,2,5-6H2/b3-1+;
    WWFGWBHKRFILGQ-HNQUOIGGSA-N    		 O=C(CN/C=C/C=O)CCO; C(CO)C(=O)CN\C=C\C=O
    ; OCCC(=O)CNC=CC=O; C(CO)C(=O)CNC=CC=O;
    OCCC(=O)CN/C=C/C=O    		 (2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
    24017
    IST    		 0 C8 H17 N O3 InChI=1S/C8H17NO3/c1-3-5(
    2)8(9)6(10)4-7(11)12/h5-6
    ,8,10H,3-4,9H2,1-2H3,(H,1
    1,12)/t5-,6-,8?/m0/s1;
    NUOADXFOULDPJQ-AJFZSALYSA-N    		 CCC(C)C(C(CC(=O)O)O)N; CC[C@H](C)[C@@H](
    N)[C@@H](O)CC(O)=O; CC[C@H](C)[C@H]([C@H
    ](CC(=O)O)O)N; CC[CH](C)[CH](N)[CH](O)CC
    (O)=O; O=C(O)CC(O)C(N)C(CC)C    		 ISOSTATINE
    24018
    ISU
    DB02589    		 3 C3 H8 N2 Se InChI=1S/C3H8N2Se/c1-2-6-
    3(4)5/h2H2,1H3,(H3,4,5);
    FFKYNFXDBBLWGF-UHFFFAOYSA-N    		 [H]N=C(N)[Se]CC; [H]/N=C(/N)\[Se]CC; CC[
    Se]C(N)=N; [N@H]=C([Se]CC)N    		 SE-ETHYL-ISOSELENOUREA
    24019
    ISW    		 22 C34 H34 Fe N4 O4 InChI=1S/C34H36N4O4.Fe/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h7-8,13,15-16,29H,
    1-2,9-12,14H2,3-6H3,(H4,3
    5,36,37,38,39,40,41,42);/
    q;+2/p-2/t29-;/m0./s1;
    QSWMAEGFLATCMU-JMAPEOGHSA-L    		 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]
    7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C
    2)C=C)C)CCC(=O)O)C; CC1=C(CCC(O)=O)C2=N3
    |[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)
    C(=C(C=C)[CH]6Cc8n5c(C=C13)c(C=C)c8C)C;
    CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c
    (=C2)c(CCC(O)=O)c7C)C(=C(C=C)[C@@H]6Cc8n
    5c(C=C13)c(C=C)c8C)C; O=C(O)CCC3=C(C4=Cc
    1n6c(c(c1\C=C)C)CC2N5=C(C(=C2\C=C)C)C=C7
    C(=C(C8=CC3=N4[Fe]56N78)CCC(=O)O)C)C; Cc
    1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe@@]36[N]
    7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7C
    2)C=C)C)CCC(=O)O)C    		 {3,3'-[(9S)-8,13-diethenyl-3,7,12,17-tetramethyl-9,10-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron;
    Isoporphyrin containing Fe
    24020
    ISX
    ZINC000006185720    		 1 C12 H23 N O8 InChI=1S/C12H23NO8/c14-3-
    5-1-13-2-6(8(5)16)20-12-1
    1(19)10(18)9(17)7(4-15)21
    -12/h5-19H,1-4H2/t5-,6-,7
    -,8-,9-,10+,11-,12-/m1/s1;
    BEXVSXHKIARRKH-FYKVHUBJSA-N    		 OC[CH]1CNC[CH](O[CH]2O[CH](CO)[CH](O)[CH
    ](O)[CH]2O)[CH]1O; O(C1CNCC(CO)C1O)C2OC(
    C(O)C(O)C2O)CO; OC[C@H]1CNC[C@@H](O[C@@H
    ]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@
    @H]1O; C1C(C(C(CN1)OC2C(C(C(C(O2)CO)O)O)
    O)O)CO; C1[C@@H]([C@H]([C@@H](CN1)O[C@H]
    2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
    )CO    		 (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucopyranoside;
    GLUCOSE BETA-1,3-ISOFAGAMINE;
    (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucoside;
    (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl D-glucoside;
    (3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl glucoside
    24021
    ISY
    CHEMBL448120    		 10 C5 H12 O6 P2 S InChI=1S/C5H12O6P2S/c1-5(
    2)3-4-14-13(9,10)11-12(6,
    7)8/h1,3-4H2,2H3,(H,9,10)
    (H2,6,7,8);
    YLTQZUVQWVAPNP-UHFFFAOYSA-N    		 CC(=C)CCSP(=O)(O)OP(=O)(O)O; CC(=C)CCS[P
    @@](=O)(O)OP(=O)(O)O; O=P(O)(OP(=O)(O)SC
    CC(=C)\C)O; CC(=C)CCS[P](O)(=O)O[P](O)(O
    )=O    		 3-methylbut-3-enylsulfanyl(phosphonooxy)phosphinic acid;
    Isopentyl S-Thiolodiphosphate
    24022
    ISZ    		 16 C6 H5 N3 O InChI=1S/C6H5N3O/c7-9-6(1
    0)5-1-3-8-4-2-5/h1-4,7H/b
    9-7+;
    QFLYISKABRUWCS-VQHVLOKHSA-N    		 [H]/N=N/C(=O)c1ccncc1; O=C(N=[N@H])c1ccn
    cc1; N=NC(=O)c1ccncc1; [H]N=NC(=O)c1ccnc
    c1    		 4-(DIAZENYLCARBONYL)PYRIDINE;
    ISONIAZID;
    TUBAZID;
    RIMITSID;
    ISONICOTINYLHYDRAZINE;
    LANIZID;
    NYDRAZID
    24023
    IT0    		 8 C17 H13 N3 O4 InChI=1S/C17H13N3O4/c21-1
    6(22)13-7-4-8-14(15(13)17
    (23)24)20-10-12(18-19-20)
    9-11-5-2-1-3-6-11/h1-8,10
    H,9H2,(H,21,22)(H,23,24);
    HHRXBBYEGYCTGF-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2cn(nn2)c3cccc(c3C(=O)O)C(=O
    )O; OC(=O)c1cccc(n2cc(Cc3ccccc3)nn2)c1C(
    O)=O    		 3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid
    24024
    IT1    		 0 C14 H22 N3 O7 P InChI=1S/C14H22N3O7P/c1-9
    -13(18)11(10(6-17-9)8-24-
    25(21,22)23)7-16-5-3-2-4-
    12(15)14(19)20/h6-7,12,18
    H,2-5,8,15H2,1H3,(H,19,20
    )(H2,21,22,23)/b16-7+/t12
    -/m0/s1;
    YQSOQJORMNSDJL-QFULYMJESA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCCC[C@@H]
    (C(=O)O)N)O; Cc1ncc(CO[P](O)(O)=O)c(C=NC
    CCC[CH](N)C(O)=O)c1O; c1(ncc(c(c1O)\C=N\
    CCCCC(N)C(O)=O)COP(=O)(O)O)C; Cc1ncc(CO[
    P](O)(O)=O)c(C=NCCCC[C@H](N)C(O)=O)c1O;
    Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCCC(C(=O)O
    )N)O    		 (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
    24025
    IT2
    CHEMBL2009938
    ZINC000001673015    		 1 C5 H9 N O S2 InChI=1S/C5H9NOS2/c8-5(9)
    6-1-3-7-4-2-6/h1-4H2,(H,8
    ,9);
    NRMQMTQTYONMFY-UHFFFAOYSA-N    		 C1COCCN1C(=S)S; SC(=S)N1CCOCC1; S=C(S)N1
    CCOCC1    		 morpholine-4-carbodithioic acid
    24026
    IT3    		 2 C21 H37 N3 O8 S InChI=1S/C21H37N3O8S/c1-4
    -5-13-9-15(13)11-32-21(28
    )24-16(8-12(2)3)19(26)23-
    17(20(27)33(29,30)31)10-1
    4-6-7-22-18(14)25/h12-17,
    20,27H,4-11H2,1-3H3,(H,22
    ,25)(H,23,26)(H,24,28)(H,
    29,30,31)/t13-,14+,15+,16
    +,17+,20+/m1/s1;
    ZYXQADHLOGEXOL-VRCAPQLRSA-N    		 CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C
    (=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=
    O)(=O)O; CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)N
    C(CC1CCNC1=O)C(O)S(=O)(=O)O; CCC[C@@H]1C
    [C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]
    (C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O;
    CCCC1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC
    2=O)C(O)S(=O)(=O)O; CCC[CH]1C[CH]1COC(=O
    )N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[
    CH](O)[S](O)(=O)=O    		 (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
    24027
    IT4
    ZINC000001701222    		 4 C7 H5 Br O3 InChI=1S/C7H5BrO3/c8-4-1-
    2-5(7(10)11)6(9)3-4/h1-3,
    9H,(H,10,11);
    FYAKLZKQJDBBKW-UHFFFAOYSA-N    		 c1cc(c(cc1Br)O)C(=O)O; OC(=O)c1ccc(Br)cc
    1O    		 4-bromanyl-2-oxidanyl-benzoic acid
    24028
    IT5
    CHEMBL2027833
    ZINC000084596169    		 1 C13 H14 N2 S2 InChI=1S/C13H14N2S2/c14-1
    0-13(11-4-2-1-3-5-11)6-8-
    15(9-7-13)12(16)17/h1-5H,
    6-9H2,(H,16,17);
    GPPHSVWKEUXGQQ-UHFFFAOYSA-N    		 S=C(S)N2CCC(C#N)(c1ccccc1)CC2; SC(=S)N1C
    CC(CC1)(C#N)c2ccccc2; c1ccc(cc1)C2(CCN(C
    C2)C(=S)S)C#N    		 4-cyano-4-phenylpiperidine-1-carbodithioic acid
    24029
    IT6    		 2 C7 H8 Cl N5 InChI=1S/C7H8ClN5/c1-9-5-
    4-6(12-7(8)11-5)13(2)3-10
    -4/h3H,1-2H3,(H,9,11,12);
    QJIKFSSGNBZNAI-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)C; CNc1nc(Cl)nc2n
    (C)cnc12    		 2-chloranyl-~{N},9-dimethyl-purin-6-amine
    24030
    IT8    		 1 C10 H15 Br N2 O2 InChI=1S/C10H15BrN2O2/c1-
    7(2)9(13-8(3)14)10(15)12-
    6-4-5-11/h7,9H,6H2,1-3H3,
    (H,12,15)(H,13,14)/t9-/m1
    /s1;
    CJJHABIKNVXMKJ-SECBINFHSA-N    		 CC(C)C(C(=O)NCC#CBr)NC(=O)C; CC(C)[CH](N
    C(C)=O)C(=O)NCC#CBr; CC(C)[C@@H](NC(C)=O
    )C(=O)NCC#CBr; CC(C)[C@H](C(=O)NCC#CBr)N
    C(=O)C    		 (2R)-2-acetamido-N-(3-bromanylprop-2-ynyl)-3-methyl-butanamide
    24031
    IT9
    ZINC000100065020    		 1 C10 H14 O InChI=1S/C10H14O/c1-7(2)9
    -5-4-8(3)6-10(9)11/h6,9H,
    1,4-5H2,2-3H3/t9-/m1/s1;
    SEZLYIWMVRUIKT-SECBINFHSA-N    		 CC1=CC(=O)[C@H](CC1)C(=C)C; CC(=C)[CH]1C
    CC(=CC1=O)C; CC1=CC(=O)C(CC1)C(=C)C; CC(
    =C)[C@H]1CCC(=CC1=O)C    		 (-)-Isopiperitenone
    24032
    ITA
    DB07999
    ZINC000011536145    		 1 C16 H11 N O9 S InChI=1S/C16H11NO9S/c18-1
    1(19)6-17-15(22)13-9-4-2-
    1-3-8(9)5-10(14(13)27(17,
    24)25)16(23)26-7-12(20)21
    /h1-5H,6-7H2,(H,18,19)(H,
    20,21);
    IXLBOIRSEDMRPI-UHFFFAOYSA-N    		 OC(=O)COC(=O)c1cc2ccccc2c3C(=O)N(CC(O)=O
    )[S](=O)(=O)c13; c1ccc2c(c1)cc(c3c2C(=O)
    N(S3(=O)=O)CC(=O)O)C(=O)OCC(=O)O; O=C(O)
    COC(=O)c2cc1ccccc1c3c2S(=O)(=O)N(C3=O)CC
    (=O)O    		 {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID;
    2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[ 1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID CARBOXYMETHYL ESTER
    24033
    ITB
    DB08000
    ZINC000011536144    		 3 C14 H9 N O7 S InChI=1S/C14H9NO7S/c16-10
    (17)6-15-13(18)11-8-4-2-1
    -3-7(8)5-9(14(19)20)12(11
    )23(15,21)22/h1-5H,6H2,(H
    ,16,17)(H,19,20);
    ZTJGXDGAXGWOGR-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)
    O)C(=O)O; OC(=O)CN1C(=O)c2c3ccccc3cc(C(O
    )=O)c2[S]1(=O)=O; O=C(O)c2cc1ccccc1c3c2S
    (=O)(=O)N(C3=O)CC(=O)O    		 2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE;
    2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID
    24034
    ITC
    ZINC000031391953    		 3 C22 H23 Cl N2 O8 InChI=1S/C22H23ClN2O8/c1-
    21(15-10(23)4-5-11(26)13(
    15)20(31)33-21)8-6-9-16(2
    5(2)3)17(28)14(19(24)30)1
    8(29)22(9,32)12(27)7-8/h4
    -5,8-9,16,26,28,32H,6-7H2
    ,1-3H3,(H2,24,30)/t8-,9-,
    16-,21-,22-/m0/s1;
    GFSLIMZISCAANG-AXVXPIMKSA-N    		 O=C3CC(C2(OC(=O)c1c(O)ccc(Cl)c12)C)CC4C3
    (O)C(=O)C(C(=O)N)=C(O)C4N(C)C; CC1(c2c(c
    cc(c2C(=O)O1)O)Cl)C3CC4C(C(=C(C(=O)C4(C(
    =O)C3)O)C(=O)N)O)N(C)C; CN(C)[CH]1[CH]2C
    [CH](CC(=O)[C]2(O)C(=O)C(=C1O)C(N)=O)[C]
    3(C)OC(=O)c4c(O)ccc(Cl)c34; CN(C)[C@H]1[
    C@@H]2C[C@@H](CC(=O)[C@]2(O)C(=O)C(=C1O)
    C(N)=O)[C@]3(C)OC(=O)c4c(O)ccc(Cl)c34; C
    [C@@]1(c2c(ccc(c2C(=O)O1)O)Cl)[C@H]3C[C@
    H]4[C@@H](C(=C(C(=O)[C@]4(C(=O)C3)O)C(=O
    )N)O)N(C)C    		 ISO-7-CHLORTETRACYCLINE;
    (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-2-CARBOXAMIDE
    24035
    ITD
    CHEMBL460491
    ZINC000049844830    		 8 C21 H34 N4 S2 InChI=1S/C21H34N4S2/c1-21
    (2)15-25-18(14-27-20(25)2
    4-21)13-26-19(22-16-9-5-3
    -6-10-16)23-17-11-7-4-8-1
    2-17/h14,16-17H,3-13,15H2
    ,1-2H3,(H,22,23);
    OOSUDWRRWZVFEB-UHFFFAOYSA-N    		 CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCC
    C4)C; CC1(CN2C(=CSC2=N1)CS/C(=N\C3CCCCC3
    )/NC4CCCCC4)C; N2=C1SC=C(N1CC2(C)C)CS\C(
    =N/C3CCCCC3)NC4CCCCC4; CC1(C)CN2C(=CSC2=
    N1)CSC(NC3CCCCC3)=NC4CCCCC4    		 (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate
    24036
    ITE
    CHEMBL3298016
    ZINC000095921288    		 3 C10 H9 N5 O InChI=1S/C10H9N5O/c1-11-1
    0-14-7-2-5-6(3-8(7)15-10)
    12-4-13-9(5)16/h2-4H,1H3,
    (H2,11,14,15)(H,12,13,16);
    DGRUEIDKEKQZFU-UHFFFAOYSA-N    		 CNc1[nH]c2cc3c(cc2n1)N=CNC3=O; CNc1[nH]c
    2cc3C(=O)NC=Nc3cc2n1; O=C2c3cc1nc(nc1cc3
    N=CN2)NC    		 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    24037
    ITF
    CHEMBL19439
    ZINC000005425255    		 2 C6 H10 N4 S InChI=1S/C6H10N4S/c7-6(8)
    11-2-1-5-3-9-4-10-5/h3-4H
    ,1-2H2,(H3,7,8)(H,9,10);
    PEHSVUKQDJULKE-UHFFFAOYSA-N    		 [H]/N=C(\N)/SCCc1cnc[nH]1; NC(=N)SCCc1[n
    H]cnc1; c1c([nH]cn1)CCSC(=N)N    		 2-(1~{H}-imidazol-5-yl)ethyl carbamimidothioate
    24038
    ITG    		 2 C21 H37 N3 O8 S InChI=1S/C21H37N3O8S/c1-4
    -5-13-9-15(13)11-32-21(28
    )24-16(8-12(2)3)19(26)23-
    17(20(27)33(29,30)31)10-1
    4-6-7-22-18(14)25/h12-17,
    20,27H,4-11H2,1-3H3,(H,22
    ,25)(H,23,26)(H,24,28)(H,
    29,30,31)/t13-,14+,15+,16
    +,17+,20-/m1/s1;
    ZYXQADHLOGEXOL-KAPKYQHQSA-N    		 CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C
    (=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S(=O
    )(=O)O; CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC
    (CC1CCNC1=O)C(O)S(=O)(=O)O; CCC[C@@H]1C[
    C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](
    C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O; CC
    CC1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=
    O)C(O)S(=O)(=O)O; CCC[CH]1C[CH]1COC(=O)N
    [CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH
    ](O)[S](O)(=O)=O    		 (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
    24039
    ITH    		 1 C12 H20 N4 O4 InChI=1S/C12H18N4O4/c1-7(
    15-3-9(17)13-10(18)4-15)8
    (2)16-5-11(19)14-12(20)6-
    16/h7-8H,3-6H2,1-2H3,(H,1
    3,17,18)(H,14,19,20)/p+2/
    t7-,8+;
    OBYGAPWKTPDTAS-OCAPTIKFSA-P    		 C[C@@H]([C@@H](C)[NH+]1CC(=O)NC(=O)C1)[N
    H+]2CC(=O)NC(=O)C2; CC(C(C)[NH+]1CC(=O)N
    C(=O)C1)[NH+]2CC(=O)NC(=O)C2; C[C@H]([C@
    H](C)[NH+]1CC(=O)NC(=O)C1)[NH+]2CC(=O)NC
    (=O)C2; C[CH]([CH](C)[NH+]1CC(=O)NC(=O)C
    1)[NH+]2CC(=O)NC(=O)C2    		 4-[(2S,3R)-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione
    24040
    ITI
    CHEMBL1090356
    ZINC000049780786    		 4 C33 H29 N7 O2 S InChI=1S/C33H29N7O2S/c41-
    29(21-23-5-2-1-3-6-23)35-
    26-8-4-7-24(22-26)30-31(4
    0-17-20-43-33(40)38-30)28
    -13-14-34-32(37-28)36-25-
    9-11-27(12-10-25)39-15-18
    -42-19-16-39/h1-14,17,20,
    22H,15-16,18-19,21H2,(H,3
    5,41)(H,34,36,37);
    BFTPDUXUTFGDLP-UHFFFAOYSA-N    		 O=C(Cc1ccccc1)Nc2cccc(c2)c3nc4sccn4c3c5c
    cnc(Nc6ccc(cc6)N7CCOCC7)n5; O=C(Nc6cccc(
    c1nc5sccn5c1c2nc(ncc2)Nc4ccc(N3CCOCC3)cc
    4)c6)Cc7ccccc7; c1ccc(cc1)CC(=O)Nc2cccc(
    c2)c3c(n4ccsc4n3)c5ccnc(n5)Nc6ccc(cc6)N7
    CCOCC7    		 N-[3-(5-{2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}imidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2-phenylacetamide
    24041
    ITJ    		 2 C7 H8 Cl N5 InChI=1S/C7H8ClN5/c1-3-4-
    5(13-12-3)6(9-2)11-7(8)10
    -4/h1-2H3,(H,12,13)(H,9,1
    0,11);
    VTSIEWHGNUJVTJ-UHFFFAOYSA-N    		 CNc1nc(Cl)nc2c(C)n[nH]c12; Cc1c2c(c(nc(n
    2)Cl)NC)[nH]n1    		 5-chloranyl-~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
    24042
    ITK    		 8 C16 H16 N3 O3 P InChI=1S/C16H16N3O3P/c1-1
    2-5-7-14(8-6-12)16-10-19(
    18-17-16)15-4-2-3-13(9-15
    )11-23(20,21)22/h2-10H,11
    H2,1H3,(H2,20,21,22);
    ANRCQAAGSXXUMA-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2cn(nn2)c3cccc(C[P](O)(O)=O)
    c3; Cc1ccc(cc1)c2cn(nn2)c3cccc(c3)CP(=O)
    (O)O    		 [3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid
    24043
    ITL
    ZINC000098209028    		 1 C41 H66 N4 O13 InChI=1S/C41H66N4O13/c1-2
    5(4-11-34(47)48)29-7-8-30
    -28-6-5-26-20-27(12-14-40
    (26,2)31(28)13-15-41(29,3
    0)3)42-33(46)10-9-32(39(5
    7)58)45(18-16-43(21-35(49
    )50)22-36(51)52)19-17-44(
    23-37(53)54)24-38(55)56/h
    25-32H,4-24H2,1-3H3,(H,42
    ,46)(H,47,48)(H,49,50)(H,
    51,52)(H,53,54)(H,55,56)(
    H,57,58)/t25-,26-,27+,28+
    ,29-,30+,31+,32+,40+,41-/
    m1/s1;
    PXQUJGKQZDJTFX-OJQSLKCRSA-N    		 O=C(O)CN(CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)O
    )C(C(=O)O)CCC(=O)NC4CCC3(C(CCC2C1CCC(C1(
    C)CCC23)C(C)CCC(=O)O)C4)C; CC(CCC(=O)O)C
    1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)CCC(C(
    =O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)C
    C(=O)O)C)C; C[C@H](CCC(=O)O)[C@H]1CC[C@@
    H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(C
    C[C@@H](C4)NC(=O)CC[C@@H](C(=O)O)N(CCN(C
    C(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C)C;
    C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[
    C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N
    C(=O)CC[C@H](N(CCN(CC(O)=O)CC(O)=O)CCN(C
    C(O)=O)CC(O)=O)C(O)=O; C[CH](CCC(O)=O)[C
    H]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH
    ]3CC[C]12C)NC(=O)CC[CH](N(CCN(CC(O)=O)CC
    (O)=O)CCN(CC(O)=O)CC(O)=O)C(O)=O    		 (3alpha,5alpha,8alpha)-3-[(N,N-bis{2-[bis(carboxymethyl)amino]ethyl}-L-gamma-glutamyl)amino]cholan-24-oic acid
    24044
    ITM    		 0 C6 H7 Mg O7 InChI=1/C6H7O7.Mg.H/c7-3(
    8)1-2(5(10)11)4(9)6(12)13
    ;;/h2,4H,1H2,(H,7,8)(H,10
    ,11)(H,12,13);;/q-1;+1;/t
    2-,4+;;/m0../s1/f/h7,10,1
    2H;;/rC6H8MgO7/c7-14-4(6(
    12)13)2(5(10)11)1-3(8)9/h
    2,4,7H,1H2,(H,8,9)(H,10,1
    1)(H,12,13)/t2-,4+/m0/s1/
    f/h8,10,12H;
    ZPKZISNKTMHFGE-CRPIMXSRDP    		 C([C@@H]([C@H](C(=O)O)O[Mg])C(=O)O)C(=O)
    O; OC(=O)C[C@@H]([C@@H](O[Mg])C(O)=O)C(O
    )=O; C(C(C(C(=O)O)O[Mg])C(=O)O)C(=O)O; O
    C(=O)C[CH]([CH](O[Mg])C(O)=O)C(O)=O    		 ISOCITRIC ACID-MAGNESIUM COMPLEX
    24045
    ITN
    CHEMBL359159
    ZINC000000895261    		 12 C5 H6 O4 InChI=1S/C5H6O4/c1-3(5(8)
    9)2-4(6)7/h1-2H2,(H,6,7)(
    H,8,9);
    LVHBHZANLOWSRM-UHFFFAOYSA-N    		 OC(=O)CC(=C)C(O)=O; C=C(CC(=O)O)C(=O)O 2-methylidenebutanedioic acid
    24046
    ITO
    CHEMBL5177477    		 1 C8 H6 Cl2 N2 O6 P2 InChI=1S/C8H6Cl2N2O6P2/c9
    -3-1-5-6(2-4(3)10)12-8(20
    (16,17)18)7(11-5)19(13,14
    )15/h1-2H,(H2,13,14,15)(H
    2,16,17,18);
    BHYCREODMJPRFJ-UHFFFAOYSA-N    		 O[P](O)(=O)c1nc2cc(Cl)c(Cl)cc2nc1[P](O)(
    O)=O; c1c2c(cc(c1Cl)Cl)nc(c(n2)P(=O)(O)O
    )P(=O)(O)O    		 [6,7-bis(chloranyl)-3-phosphono-quinoxalin-2-yl]phosphonic acid
    24047
    ITP
    DB02942
    ZINC000100016181    		 4 C6 H14 O12 P2 InChI=1S/C6H14O12P2/c7-1-
    2(8)5(17-19(11,12)13)4(10
    )6(3(1)9)18-20(14,15)16/h
    1-10H,(H2,11,12,13)(H2,14
    ,15,16)/t1-,2-,3+,4+,5+,6
    -;
    PUVHMWJJTITUGO-FICORBCRSA-N    		 C1([C@@H]([C@H](C([C@H]([C@@H]1O)OP(=O)(
    O)O)O)OP(=O)(O)O)O)O; O[CH]1[CH](O)[CH](
    O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[C
    H]1O; O=P(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1
    O)(O)O; C1(C(C(C(C(C1O)OP(=O)(O)O)O)OP(=
    O)(O)O)O)O; O[C@H]1[C@H](O)[C@@H](O[P](O
    )(O)=O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@
    H]1O    		 PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER;
    INOSITOL 1,3-BISPHOSPHATE
    24048
    ITQ
    ZINC000034778313    		 3 C28 H28 N4 O3 InChI=1S/C28H28N4O3/c1-28
    -26(34-3)17(29-2)12-20(35
    -28)31-18-10-6-4-8-14(18)
    22-23-16(13-30-27(23)33)2
    1-15-9-5-7-11-19(15)32(28
    )25(21)24(22)31/h5,7,9,11
    ,13,17,20,26,29H,4,6,8,10
    ,12H2,1-3H3/t17-,20-,26-,
    28+/m1/s1;
    QHZYTTSLHQFFIQ-FYTWVXJKSA-N    		 O=C4N=Cc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCC
    C6)C8OC7(C)C(OC)C(NC)C8; CN[C@@H]1C[C@H]
    2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6C=NC(
    =O)c6c7c8CCCCc8n2c7c35; CC12C(C(CC(O1)n3
    c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)N=C8)CCCC
    4)NC)OC; CN[CH]1C[CH]2O[C](C)([CH]1OC)n3
    c4ccccc4c5c6C=NC(=O)c6c7c8CCCCc8n2c7c35;
    C[C@@]12[C@@H]([C@@H](CC(O1)n3c4c(c5c3c
    6n2c7ccccc7c6c8c5C(=O)N=C8)CCCC4)NC)OC    		 1,2,3,4-Tetrahydrogen Staurosporine;
    Staurosporine Analogue - AFN941
    24049
    ITR
    DB02988    		 8 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c12-9
    (11(14)15)5-7-6-13-10-4-2
    -1-3-8(7)10/h1-4,6,12-13H
    ,5H2,(H,14,15)/b12-9-;
    LKYWXXAVLLVJAS-XFXZXTDPSA-N    		 O=C(O)C(=[N@H])Cc2c1ccccc1nc2; OC(=O)C(=
    N)Cc1c[nH]c2ccccc12; c1ccc2c(c1)c(c[nH]2
    )CC(=N)C(=O)O    		 IMINO-TRYPTOPHAN
    24050
    ITS    		 0 C6 H16 O18 P4 InChI=1/C6H16O18P4/c7-1-3
    (21-25(9,10)11)2(8)5(23-2
    7(15,16)17)6(24-28(18,19)
    20)4(1)22-26(12,13)14/h1-
    8H,(H2,9,10,11)(H2,12,13,
    14)(H2,15,16,17)(H2,18,19
    ,20)/t1-,2-,3-,4+,5-,6-/m
    0/s1/f/h9-10,12-13,15-16,
    18-19H;
    CIPFCGZLFXVXBG-TYXIIKRODG    		 [C@@H]1(C([C@@H]([C@H](C([C@H]1OP(=O)(O)
    O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O;
    O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P]
    (O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(
    O)=O; C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O
    )OP(=O)(O)O)O)OP(=O)(O)O)O; O[C@H]1[C@@H
    ](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)
    =O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
    ; O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C
    (O)C1OP(=O)(O)O)(O)O    		 INOSITOL 1,3,4,5-TETRAKISPHOSPHATE
    24051
    ITT
    CHEMBL1233686
    ZINC000008215530    		 15 C10 H15 N4 O14 P3 InChI=1S/C10H15N4O14P3/c1
    5-6-4(1-25-30(21,22)28-31
    (23,24)27-29(18,19)20)26-
    10(7(6)16)14-3-13-5-8(14)
    11-2-12-9(5)17/h2-4,6-7,1
    0,15-16H,1H2,(H,21,22)(H,
    23,24)(H,11,12,17)(H2,18,
    19,20)/t4-,6-,7-,10-/m1/s
    1;
    HAEJPQIATWHALX-KQYNXXCUSA-N    		 c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O
    )O)O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)
    (=O)O[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[P](O)(O)=O)n2c
    nc3c(O)ncnc23; O=P(O)(O)OP(=O)(O)OP(=O)(
    O)OCC3OC(n2cnc1c2ncnc1O)C(O)C3O; c1nc2c(
    c(n1)O)ncn2C3C(C(C(O3)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O)O    		 INOSINE 5'-TRIPHOSPHATE;
    INOSINE TRIPHOSPHATE
    24052
    ITU
    CHEMBL321691
    DB02234
    ZINC000003806245    		 21 C3 H8 N2 S InChI=1S/C3H8N2S/c1-2-6-3
    (4)5/h2H2,1H3,(H3,4,5);
    VFIZBHJTOHUOEK-UHFFFAOYSA-N    		 CCSC(=N)N; CCSC(N)=N; [N@H]=C(SCC)N ETHYLISOTHIOUREA
    24053
    ITV    		 3 C15 H14 N3 O3 P InChI=1S/C15H14N3O3P/c19-
    22(20,21)11-13-8-4-5-9-15
    (13)18-10-14(16-17-18)12-
    6-2-1-3-7-12/h1-10H,11H2,
    (H2,19,20,21);
    XWMIAAPWEKOACK-UHFFFAOYSA-N    		 c1ccc(cc1)c2cn(nn2)c3ccccc3CP(=O)(O)O; O
    [P](O)(=O)Cc1ccccc1n2cc(nn2)c3ccccc3    		 [2-(4-phenyl-1,2,3-triazol-1-yl)phenyl]methylphosphonic acid
    24054
    ITW
    ZINC000034180510    		 2 C12 H11 N O2 InChI=1S/C12H11NO2/c1-8(1
    2(14)15)6-9-7-13-11-5-3-2
    -4-10(9)11/h2-5,7,13H,1,6
    H2,(H,14,15);
    IUWCGRQSIYXPMR-UHFFFAOYSA-N    		 OC(=O)C(=C)Cc1c[nH]c2ccccc12; C=C(Cc1c[n
    H]c2c1cccc2)C(=O)O; OC(=O)\C(=C)Cc1c2c(n
    c1)cccc2    		 2-[(1H-indol-3-yl)methyl]prop-2-enoic acid
    24055
    ITX    		 2 C25 H37 N3 O9 S InChI=1S/C25H37N3O9S/c1-1
    4(2)10-20(23(30)27-21(24(
    31)38(33,34)35)12-16-8-9-
    26-22(16)29)28-25(32)37-1
    3-17-11-19(17)15-4-6-18(3
    6-3)7-5-15/h4-7,14,16-17,
    19-21,24,31H,8-13H2,1-3H3
    ,(H,26,29)(H,27,30)(H,28,
    32)(H,33,34,35)/t16-,17-,
    19-,20-,21-,24+/m0/s1;
    GJLMLKMKSRQJFM-HDBZVZNMSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC2CC2c3ccc(cc3)OC; COc1ccc(cc1
    )[CH]2C[CH]2COC(=O)N[CH](CC(C)C)C(=O)N[C
    H](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; CO
    c1ccc(cc1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(
    CC1CCNC1=O)C(O)S(=O)(=O)O; CC(C)C[C@@H](
    C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=
    O)(=O)O)NC(=O)OC[C@@H]2C[C@H]2c3ccc(cc3)
    OC; COc1ccc(cc1)[C@@H]2C[C@H]2COC(=O)N[C
    @@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O
    )[C@H](O)[S](O)(=O)=O    		 (1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    24056
    ITY
    CHEMBL458328
    ZINC000003871082    		 2 C20 H24 O2 InChI=1S/C20H24O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20(21)22
    /h2-5,8,11,14,17-19H2,1H3
    ,(H,21,22);
    MGLDCXPLYOWQRP-UHFFFAOYSA-N    		 CCCCCC#CCC#CCC#CCC#CCCCC(=O)O; CCCCCC#CC
    C#CCC#CCC#CCCCC(O)=O    		 icosa-5,8,11,14-tetraynoic acid;
    5,8,11,14-eicosatetraynoic acid
    24057
    ITZ    		 0 C9 H14 N2 O2 S InChI=1S/C9H14N2O2S/c1-3-
    5(2)7(10)8-11-6(4-14-8)9(
    12)13/h4-5,7H,3,10H2,1-2H
    3,(H,12,13)/t5-,7-/m0/s1;
    FONDEYGOPBRTIE-FSPLSTOPSA-N    		 NC(c1nc(C(=O)O)cs1)C(CC)C; CC[C@H](C)[C@
    @H](c1nc(cs1)C(=O)O)N; CC[CH](C)[CH](N)c
    1scc(n1)C(O)=O; CC[C@H](C)[C@H](N)c1scc(
    n1)C(O)=O; CCC(C)C(c1nc(cs1)C(=O)O)N    		 2-[(1S,2S)-1-amino-2-methylbutyl]-1,3-thiazole-4-carboxylic acid
    24058
    IU
    CHEMBL1229560
    ZINC000013518175    		 1 C9 H12 I N2 O9 P InChI=1S/C9H12IN2O9P/c10-
    3-1-12(9(16)11-7(3)15)8-6
    (14)5(13)4(21-8)2-20-22(1
    7,18)19/h1,4-6,8,13-14H,2
    H2,(H,11,15,16)(H2,17,18,
    19)/t4-,5-,6-,8-/m1/s1;
    HXJLWCWPONZYNP-UAKXSSHOSA-N    		 IC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O
    )(O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(
    O)=O)N2C=C(I)C(=O)NC2=O; O[C@H]1[C@@H](O
    )[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(I)C(
    =O)NC2=O; C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C
    OP(=O)(O)O)O)O)I; C1=C(C(=O)NC(=O)N1[C@H
    ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
    )I    		 5-IODOURIDINE-5'-MONOPHOSPHATE
    24059
    IU0
    ZINC000169658531    		 2 C11 H13 N O2 InChI=1S/C11H13NO2/c13-10
    -6-14-11-5-9(10)12-8-4-2-
    1-3-7(8)11/h1-4,9-13H,5-6
    H2/t9-,10-,11-/m1/s1;
    JEDSYLJTJIINOF-GMTAPVOTSA-N    		 O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccccc23; c1cc
    c2c(c1)C3CC(N2)C(CO3)O; c1ccc2c(c1)[C@H]
    3C[C@@H](N2)[C@@H](CO3)O; O[CH]1CO[CH]2C
    [CH]1Nc3ccccc23    		 (1~{R},9~{R},10~{S})-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol
    24060
    IU1
    CHEMBL1410015
    ZINC000000038235    		 2 C18 H21 F N2 O InChI=1S/C18H21FN2O/c1-13
    -11-17(18(22)12-20-9-3-4-
    10-20)14(2)21(13)16-7-5-1
    5(19)6-8-16/h5-8,11H,3-4,
    9-10,12H2,1-2H3;
    JUWDSDKJBMFLHE-UHFFFAOYSA-N    		 Cc1cc(c(C)n1c2ccc(F)cc2)C(=O)CN3CCCC3; O
    =C(c1c(n(c(c1)C)c2ccc(cc2)F)C)CN3CCCC3;
    Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)CN3CCCC3    		 1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one
    24061
    IU2
    CHEMBL1869749
    ZINC000001562367    		 2 C12 H10 Cl N5 InChI=1S/C12H10ClN5/c1-14
    -10-9-11(17-12(13)16-10)1
    8(7-15-9)8-5-3-2-4-6-8/h2
    -7H,1H3,(H,14,16,17);
    YNMRSDJKIQHBFT-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)c3ccccc3; CNc1nc(
    Cl)nc2n(cnc12)c3ccccc3    		 2-chloranyl-~{N}-methyl-9-phenyl-purin-6-amine
    24062
    IU3    		 8 C16 H12 N4 O4 InChI=1S/C16H12N4O4/c17-1
    0-4-1-3-9(7-10)12-8-20(19
    -18-12)13-6-2-5-11(15(21)
    22)14(13)16(23)24/h1-8H,1
    7H2,(H,21,22)(H,23,24);
    DWPDIQGMWFQFRN-UHFFFAOYSA-N    		 c1cc(cc(c1)N)c2cn(nn2)c3cccc(c3C(=O)O)C(
    =O)O; Nc1cccc(c1)c2cn(nn2)c3cccc(C(O)=O)
    c3C(O)=O    		 3-[4-(3-aminophenyl)-1,2,3-triazol-1-yl]phthalic acid
    24063
    IU4
    ZINC000005481069    		 1 C15 H17 N3 O2 S InChI=1S/C15H17N3O2S/c1-1
    1(19)16-13-4-2-12(3-5-13)
    14-10-21-15(17-14)18-6-8-
    20-9-7-18/h2-5,10H,6-9H2,
    1H3,(H,16,19);
    IUDYOCYEYLDKDX-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)c2csc(n2)N3CCOCC3 N-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]ethanamide
    24064
    IU5
    CHEMBL1233687
    ZINC000002559930    		 3 C24 H40 O4 InChI=1S/C24H40O4/c1-14(4
    -7-21(27)28)17-5-6-18-22-
    19(9-11-24(17,18)3)23(2)1
    0-8-16(25)12-15(23)13-20(
    22)26/h14-20,22,25-26H,4-
    13H2,1-3H3,(H,27,28)/t14-
    ,15+,16+,17-,18+,19+,20+,
    22+,23+,24-/m1/s1;
    RUDATBOHQWOJDD-DNMBCGTGSA-N    		 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C
    4)O)C)O)C; C[C@H](CCC(O)=O)[C@H]1CC[C@H]
    2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@
    ]4(C)[C@H]3CC[C@]12C; C[C@H](CCC(=O)O)[C
    @H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](
    C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C; O=C(O
    )CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3
    )CC4)C)C; C[CH](CCC(O)=O)[CH]1CC[CH]2[CH
    ]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[
    C]12C    		 ISO-URSODEOXYCHOLIC ACID
    24065
    IU6    		 0 C26 H44 O4 InChI=1/C26H44O4/c1-5-17-
    21-14-16(27)10-12-26(21,4
    )20-11-13-25(3)18(15(2)6-
    9-22(28)29)7-8-19(25)23(2
    0)24(17)30/h15-21,23-24,2
    7,30H,5-14H2,1-4H3,(H,28,
    29)/t15-,16-,17-,18-,19+,
    20+,21+,23+,24-,25-,26-/m
    1/s1/f/h28H;
    ZXERDUOLZKYMJM-RBAZIAIUDM    		 CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C
    @H](C)CCC(O)=O)[C@@]3(C)CC[C@@H]2[C@@]4(
    C)CC[C@@H](O)C[C@@H]14; CCC1C2CC(CCC2(C3
    CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O; CC[
    CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)CCC(O
    )=O)[C]3(C)CC[CH]2[C]4(C)CC[CH](O)C[CH]1
    4; O=C(O)CCC(C4C3(C(C1C(C2(C(C(CC)C1O)CC
    (O)CC2)C)CC3)CC4)C)C; CC[C@@H]1[C@@H]2C[
    C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H
    ]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C
    )O    		 6-ETHYL-ISO-URSODEOXYCHOLIC ACID
    24066
    IU7    		 1 C18 H16 N4 O5 InChI=1S/C18H16N4O5/c19-8
    -9-27-12-6-4-11(5-7-12)14
    -10-22(21-20-14)15-3-1-2-
    13(17(23)24)16(15)18(25)2
    6/h1-7,10H,8-9,19H2,(H,23
    ,24)(H,25,26);
    TYDFCECEJXFCRZ-UHFFFAOYSA-N    		 c1cc(c(c(c1)n2cc(nn2)c3ccc(cc3)OCCN)C(=O
    )O)C(=O)O; NCCOc1ccc(cc1)c2cn(nn2)c3cccc
    (C(O)=O)c3C(O)=O    		 3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic acid
    24067
    IU9    		 1 C13 H9 Cl F N O Se InChI=1S/C13H9ClFNOSe/c14
    -10-7-8(15)5-6-11(10)16-1
    3(17)9-3-1-2-4-12(9)18/h1
    -7,18H,(H,16,17);
    FAXAPSRLOFVXJE-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)Nc2ccc(cc2Cl)F)[SeH]; Fc
    1ccc(NC(=O)c2ccccc2[SeH])c(Cl)c1    		 N-(2-chloranyl-4-fluoranyl-phenyl)-2-selanyl-benzamide
    24068
    IUA    		 2 C13 H12 Cl N5 InChI=1S/C13H12ClN5/c1-15
    -11-10-12(18-13(14)17-11)
    19(8-16-10)7-9-5-3-2-4-6-
    9/h2-6,8H,7H2,1H3,(H,15,1
    7,18);
    WCRQZXAGWHEAIV-UHFFFAOYSA-N    		 CNc1nc(Cl)nc2n(Cc3ccccc3)cnc12; CNc1c2c(
    nc(n1)Cl)n(cn2)Cc3ccccc3    		 2-chloranyl-~{N}-methyl-9-(phenylmethyl)purin-6-amine
    24069
    IUB    		 1 C21 H37 N3 O8 S InChI=1S/C21H37N3O8S/c1-4
    -5-13-9-15(13)11-32-21(28
    )24-16(8-12(2)3)19(26)23-
    17(20(27)33(29,30)31)10-1
    4-6-7-22-18(14)25/h12-17,
    20,27H,4-11H2,1-3H3,(H,22
    ,25)(H,23,26)(H,24,28)(H,
    29,30,31)/t13-,14-,15-,16
    -,17-,20-/m0/s1;
    ZYXQADHLOGEXOL-QXKNQTRRSA-N    		 CCC[C@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(
    =O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=O
    )(=O)O; CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC
    (CC1CCNC1=O)C(O)S(=O)(=O)O; CCCC1CC1COC(
    =O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O
    )(=O)O; CCC[CH]1C[CH]1COC(=O)N[CH](CC(C)
    C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)
    (=O)=O; CCC[C@H]1C[C@H]1COC(=O)N[C@@H](C
    C(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H
    ](O)[S](O)(=O)=O    		 (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
    24070
    IUC    		 1 C17 H15 Br F N3 O3 InChI=1S/C17H15BrFN3O3/c1
    8-13-6-5-12(11-16(13)22(2
    4)25)17(23)21-9-7-20(8-10
    -21)15-4-2-1-3-14(15)19/h
    1-6,11H,7-10H2;
    FQVUNCPEBISRLX-UHFFFAOYSA-N    		 c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+
    ](=O)[O-])Br)F; [O-][N+](=O)c1cc(ccc1Br)
    C(=O)N2CCN(CC2)c3ccccc3F    		 (4-bromanyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
    24071
    IUD
    CHEMBL5267842
    DB16277    		 1 C27 H22 F2 N4 O InChI=1S/C27H22F2N4O/c28-
    19-10-18(11-20(29)13-19)2
    4-15-32-25-5-4-16(22-3-1-
    2-17(14-30)27(22)34)12-23
    (25)26(24)33-8-6-21(31)7-
    9-33/h1-5,10-13,15,21,34H
    ,6-9,31H2;
    GHILNKWBALQPDP-UHFFFAOYSA-N    		 c1cc(c(c(c1)c2ccc3c(c2)c(c(cn3)c4cc(cc(c
    4)F)F)N5CCC(CC5)N)O)C#N; NC1CCN(CC1)c2c(
    cnc3ccc(cc23)c4cccc(C#N)c4O)c5cc(F)cc(F)
    c5    		 Paltusotine;
    3-[4-(4-azanylpiperidin-1-yl)-3-[3,5-bis(fluoranyl)phenyl]quinolin-6-yl]-2-oxidanyl-benzenecarbonitrile
    24072
    IUE
    CHEMBL3770346
    ZINC000043129833    		 1 C13 H14 Cl N3 O2 S InChI=1S/C13H14ClN3O2S/c1
    -5-7-9(15)10(11(18)16-6-3
    -4-6)20-13(7)17-12(19-2)8
    (5)14/h6H,3-4,15H2,1-2H3,
    (H,16,18);
    CTEGQKDJTBWFHW-UHFFFAOYSA-N    		 Cc1c2c(c(sc2nc(c1Cl)OC)C(=O)NC3CC3)N; CO
    c1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl; Cc1c
    (Cl)c(nc2sc(c(N)c12)C(=O)NC1CC1)OC    		 3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide
    24073
    IUF    		 1 C20 H22 Cl3 N3 O6 InChI=1S/C20H22Cl3N3O6/c1
    -24-7-11(18(27)31-2)5-13-
    12-3-4-14(26(29)30)17-16(
    12)10(6-15(13)24)8-25(17)
    19(28)32-9-20(21,22)23/h3
    -4,10-11,13,15H,5-9H2,1-2
    H3/t10-,11-,13+,15+/m1/s1;
    NQHZXZRFBLSAPZ-ZSEWYUTFSA-N    		 CN1CC(CC2C1CC3CN(c4c3c2ccc4[N+](=O)[O-])
    C(=O)OCC(Cl)(Cl)Cl)C(=O)OC; COC(=O)[C@@H
    ]1C[C@@H]2[C@H](C[C@@H]3CN(C(=O)OCC(Cl)(
    Cl)Cl)c4c(ccc2c34)[N+]([O-])=O)N(C)C1; C
    OC(=O)[CH]1C[CH]2[CH](C[CH]3CN(C(=O)OCC(
    Cl)(Cl)Cl)c4c(ccc2c34)[N+]([O-])=O)N(C)C
    1; CN1C[C@@H](C[C@@H]2[C@@H]1C[C@@H]3CN(
    c4c3c2ccc4[N+](=O)[O-])C(=O)OCC(Cl)(Cl)C
    l)C(=O)OC    		 ~{O}9-methyl ~{O}4-[2,2,2-tris(chloranyl)ethyl] (5~{a}~{S},6~{a}~{S},9~{R},10~{a}~{S})-7-methyl-3-nitro-5,5~{a},6,6~{a},8,9,10,10~{a}-octahydroindolo[4,3-fg]quinoline-4,9-dicarboxylate
    24074
    IUG    		 2 C22 H30 N3 O19 P2 InChI=1S/C22H31N3O19P2/c2
    6-14-5-6-24(22(32)23-14)2
    0-18(30)16(28)13(41-20)9-
    40-45(35,36)44-46(37,38)4
    3-21-19(31)17(29)15(27)12
    (42-21)8-39-7-10-3-1-2-4-
    11(10)25(33)34/h1-6,12-13
    ,15-21,25,27-31H,7-9H2,(H
    ,33,34)(H,35,36)(H,37,38)
    (H,23,26,32)/t12-,13-,15+
    ,16-,17+,18-,19-,20-,21-/
    m1/s1;
    NGBDXGVIYRIOPC-DZEIOYJHSA-N    		 c1ccc(c(c1)COC[C@@H]2[C@@H]([C@@H]([C@H]
    ([C@H](O2)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@
    H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O
    )O)O)[N+](=O)O; c1ccc(c(c1)COCC2C(C(C(C(
    O2)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC
    (=O)NC4=O)O)O)O)O)O)[N+](=O)O; O[CH]1[CH
    ](O)[CH](COCc2ccccc2[N+](O)=O)O[CH](O[P]
    (O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[C
    H]3O)N4C=CC(=O)NC4=O)[CH]1O; O[C@H]1[C@@
    H](O)[C@@H](COCc2ccccc2[N+](O)=O)O[C@H](
    O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@
    H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@@H]1O;
    O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP
    (=O)(OC3OC(C(O)C(O)C3O)COCc4ccccc4N(=O)O
    )O)O    		 1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE
    24075
    IUH    		 2 C12 H11 Cl N6 InChI=1S/C12H11ClN6/c1-14
    -10-9-11(18-12(13)17-10)1
    9(7-16-9)6-8-2-4-15-5-3-8
    /h2-5,7H,6H2,1H3,(H,14,17
    ,18);
    FMTDCAWHWSPRLD-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccncc3; CNc1nc
    (Cl)nc2n(Cc3ccncc3)cnc12    		 2-chloranyl-~{N}-methyl-9-(pyridin-4-ylmethyl)purin-6-amine
    24076
    IUI
    CHEMBL3915634    		 1 C17 H15 F3 N4 O3 S2 InChI=1S/C17H15F3N4O3S2/c
    1-8-9(2)23-24-16-12(8)13(
    21)14(28-16)15(25)22-7-10
    -3-5-11(6-4-10)29(26,27)1
    7(18,19)20/h3-6H,7,21H2,1
    -2H3,(H,22,25);
    UDSFKIFLJPECRN-UHFFFAOYSA-N    		 Cc1c(nnc2c1c(c(s2)C(=O)NCc3ccc(cc3)S(=O)
    (=O)C(F)(F)F)N)C; Cc1nnc2sc(c(N)c2c1C)C(
    =O)NCc3ccc(cc3)[S](=O)(=O)C(F)(F)F; FC(F
    )(F)S(=O)(=O)c1ccc(cc1)CNC(=O)c1sc2nnc(C
    )c(C)c2c1N    		 5-amino-3,4-dimethyl-N-{[4-(trifluoromethanesulfonyl)phenyl]methyl}thieno[2,3-c]pyridazine-6-carboxamide
    24077
    IUJ
    ZINC000010113476    		 1 C18 H19 F N2 O InChI=1S/C18H19FN2O/c19-1
    6-7-5-15(6-8-16)18(22)20-
    13-14-3-9-17(10-4-14)21-1
    1-1-2-12-21/h3-10H,1-2,11
    -13H2,(H,20,22);
    UPSQQXZUKXWTKK-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)c2ccc(cc2)F)N3CCCC3; Fc1
    ccc(cc1)C(=O)NCc2ccc(cc2)N3CCCC3    		 4-fluoranyl-~{N}-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
    24078
    IUK
    CHEMBL5190568    		 3 C22 H23 N3 O3 S InChI=1S/C22H23N3O3S/c1-1
    5-4-10-20(11-5-15)29(27,2
    8)25-21-12-19(9-6-16(21)2
    )22(26)24-14-18-8-7-17(3)
    23-13-18/h4-13,25H,14H2,1
    -3H3,(H,24,26);
    ZKRBQBKMMRYJKN-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)C(=O)N
    Cc3ccc(C)nc3; Cc1ccc(cc1)S(=O)(=O)Nc2cc(
    ccc2C)C(=O)NCc3ccc(nc3)C    		 4-methyl-3-[(4-methylphenyl)sulfonylamino]-~{N}-[(6-methylpyridin-3-yl)methyl]benzamide;
    Y48
    24079
    IUL
    CHEMBL3642656
    ZINC000096176112    		 1 C21 H16 F3 N5 O2 InChI=1S/C21H16F3N5O2/c1-
    28-11-16-17(19(30)27-28)1
    8(13-7-5-12(10-25)6-8-13)
    26-20(31)29(16)15-4-2-3-1
    4(9-15)21(22,23)24/h2-9,1
    8H,11H2,1H3,(H,26,31)(H,2
    7,30)/t18-/m1/s1;
    UPNMBPLODWPJQQ-GOSISDBHSA-N    		 CN1CC2=C(C(NC(=O)N2c3cccc(c3)C(F)(F)F)c4
    ccc(cc4)C#N)C(=O)N1; CN1CC2=C([CH](NC(=O
    )N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O
    )N1; CN1CC2=C([C@H](NC(=O)N2c3cccc(c3)C(
    F)(F)F)c4ccc(cc4)C#N)C(=O)N1    		 4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile
    24080
    IUM    		 6 O2 U InChI=1S/2O.U/q2*-1;;
    IZLHQJIUOZHTLW-UHFFFAOYSA-N    		 [O-][U][O-]; [O-][U+4][O-] URANYL (VI) ION
    24081
    IUN
    CHEMBL2431768
    DB12085
    ZINC000095929260    		 1 C26 H33 F N4 O3 S InChI=1S/C26H33FN4O3S/c1-
    16(28-2)24(33)30-22(17-7-
    4-3-5-8-17)26(34)31-14-6-
    9-21(31)25-29-20(15-35-25
    )23(32)18-10-12-19(27)13-
    11-18/h10-13,15-17,21-22,
    28H,3-9,14H2,1-2H3,(H,30,
    33)/t16-,21-,22-/m0/s1;
    UFPFGVNKHCLJJO-SSKFGXFMSA-N    		 CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc(cs3
    )C(=O)c4ccc(cc4)F)NC; CN[CH](C)C(=O)N[CH
    ](C1CCCCC1)C(=O)N2CCC[CH]2c3scc(n3)C(=O)
    c4ccc(F)cc4; CN[C@@H](C)C(=O)N[C@@H](C1C
    CCCC1)C(=O)N2CCC[C@H]2c3scc(n3)C(=O)c4cc
    c(F)cc4; C[C@@H](C(=O)N[C@@H](C1CCCCC1)C
    (=O)N2CCC[C@H]2c3nc(cs3)C(=O)c4ccc(cc4)F
    )NC; CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CCCC1
    c1nc(cs1)C(=O)c1ccc(F)cc1    		 LCL-161;
    N-[(1S)-1-cyclohexyl-2-{(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl]-N~2~-methyl-L-alaninamide
    24082
    IUO
    CHEMBL4764984
    ZINC000001167681    		 1 C17 H15 Cl F N3 O3 InChI=1S/C17H15ClFN3O3/c1
    8-13-6-5-12(11-16(13)22(2
    4)25)17(23)21-9-7-20(8-10
    -21)15-4-2-1-3-14(15)19/h
    1-6,11H,7-10H2;
    LSPJXCGEFJDMHA-UHFFFAOYSA-N    		 c1ccc(c(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+
    ](=O)[O-])Cl)F; [O-][N+](=O)c1cc(ccc1Cl)
    C(=O)N2CCN(CC2)c3ccccc3F    		 (4-chloranyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
    24083
    IUP
    ZINC000223254697    		 3 C5 H4 N4 O5 InChI=1S/C5H4N4O5/c10-2-5
    (14-13)1(6-3(11)8-2)7-4(1
    2)9-5/h13H,(H3,6,7,8,9,10
    ,11,12)/t5-/m0/s1;
    XHKXPKDICPOLRC-YFKPBYRVSA-N    		 C12=NC(=O)NC1(C(=O)NC(=O)N2)OO; OO[C@@]1
    2NC(=O)N=C1NC(=O)NC2=O; O=C2N=C1NC(=O)NC
    (=O)C1(OO)N2; C12=NC(=O)N[C@]1(C(=O)NC(=
    O)N2)OO; OO[C]12NC(=O)N=C1NC(=O)NC2=O    		 5-(HYDRO)PEROXOISOURATE
    24084
    IUQ    		 2 C11 H14 Cl N5 O InChI=1S/C11H14ClN5O/c1-1
    3-9-8-10(16-11(12)15-9)17
    (6-14-8)7-4-2-3-5-18-7/h6
    -7H,2-5H2,1H3,(H,13,15,16
    );
    CJMFCWBNWSFXRL-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)[C@@H]3CCCCO3; CN
    c1nc(Cl)nc2n(cnc12)[CH]3CCCCO3; CNc1nc(C
    l)nc2n(cnc12)[C@@H]3CCCCO3; CNc1c2c(nc(n
    1)Cl)n(cn2)C3CCCCO3    		 2-chloranyl-~{N}-methyl-9-[(2~{S})-oxan-2-yl]purin-6-amine
    24085
    IUR
    CHEMBL1173
    DB03554
    ZINC000001092752    		 9 C4 H3 I N2 O2 InChI=1S/C4H3IN2O2/c5-2-1
    -6-4(9)7-3(2)8/h1H,(H2,6,
    7,8,9);
    KSNXJLQDQOIRIP-UHFFFAOYSA-N    		 C1=C(C(=O)NC(=O)N1)I; IC1=CNC(=O)NC1=O 5-IODOURACIL
    24086
    IUS    		 2 C35 H41 F4 N3 O4 InChI=1S/C35H41F4N3O4/c1-
    30(2,36)29-40-28(41-46-29
    )33-15-12-32(13-16-33,14-
    17-33)21-42(27(43)24-19-3
    4(45,20-24)35(37,38)39)26
    -7-5-6-23(18-26)22-8-10-2
    5(11-9-22)31(3,4)44/h5-11
    ,18,24,44-45H,12-17,19-21
    H2,1-4H3/t24-,32-,33+,34+;
    AEMZJBZKICOPPC-OIFGHDHESA-N    		 CC(C)(O)c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC
    3)(CC4)c5noc(n5)C(C)(C)F)C(=O)[C@H]6C[C@
    @](O)(C6)C(F)(F)F; CC(C)(c1ccc(cc1)c2ccc
    c(c2)N(CC34CCC(CC3)(CC4)c5nc(on5)C(C)(C)
    F)C(=O)C6CC(C6)(C(F)(F)F)O)O; CC(C)(O)c1
    ccc(cc1)c1cc(ccc1)N(CC12CCC(CC1)(CC2)c1n
    c(on1)C(C)(C)F)C(=O)C1CC(O)(C1)C(F)(F)F;
    CC(C)(O)c1ccc(cc1)c2cccc(c2)N(CC34CCC(C
    C3)(CC4)c5noc(n5)C(C)(C)F)C(=O)[CH]6C[C]
    (O)(C6)C(F)(F)F    		 (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide
    24087
    IUT    		 1 C22 H23 N O2 InChI=1S/C22H23NO2/c1-23-
    19-10-6-5-9-18(19)20(21(2
    3)16-7-3-2-4-8-16)15-11-1
    3-17(14-12-15)22(24)25/h2
    -10,15,17H,11-14H2,1H3,(H
    ,24,25)/t15-,17+;
    CNBKUBDEOZPPGJ-WOVMCDHWSA-N    		 Cn1c2ccccc2c([C@@H]3CC[C@@H](CC3)C(O)=O)
    c1c4ccccc4; Cn1c2ccccc2c(c1c3ccccc3)C4CC
    C(CC4)C(=O)O; Cn1c2ccccc2c([CH]3CC[CH](C
    C3)C(O)=O)c1c4ccccc4; O=C(O)C1CCC(CC1)c1
    c2ccccc2n(C)c1c1ccccc1    		 (1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid
    24088
    IUU
    CHEMBL584991
    ZINC000045319649    		 2 C9 H7 Cl F N5 O2 InChI=1S/C9H7ClFN5O2/c10-
    5-3-4(1-2-6(5)11)13-9(14-
    17)7-8(12)16-18-15-7/h1-3
    ,17H,(H2,12,16)(H,13,14);
    HGXSLPIXNPASGZ-UHFFFAOYSA-N    		 c1cc(c(cc1N/C(=N/O)/c2c(non2)N)Cl)F; Nc1
    nonc1C(Nc2ccc(F)c(Cl)c2)=NO; c1cc(c(cc1N
    C(=NO)c2c(non2)N)Cl)F; Nc1nonc1C(/Nc2ccc
    (F)c(Cl)c2)=N\O    		 4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboxamidine
    24089
    IUV
    CHEMBL5273557    		 2 C17 H17 F3 N2 O5 InChI=1S/C17H17F3N2O5/c18
    -17(19,20)9-4-1-8(2-5-9)3
    -6-10-7-22-11(16(26)27)12
    (23)13(24)14(25)15(22)21-
    10/h1-2,4-5,7,11-14,23-25
    H,3,6H2,(H,26,27)/t11-,12
    +,13-,14+/m0/s1;
    LZSIPXVQPVTVNE-RFQIPJPRSA-N    		 c1cc(ccc1CCc2cn3c(n2)[C@@H]([C@H]([C@@H]
    ([C@H]3C(=O)O)O)O)O)C(F)(F)F; O[CH]1[CH]
    (O)[CH](n2cc(CCc3ccc(cc3)C(F)(F)F)nc2[CH
    ]1O)C(O)=O; c1cc(ccc1CCc2cn3c(n2)C(C(C(C
    3C(=O)O)O)O)O)C(F)(F)F; O[C@H]1[C@H](O)[
    C@H](n2cc(CCc3ccc(cc3)C(F)(F)F)nc2[C@@H]
    1O)C(O)=O    		 (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid
    24090
    IUW    		 3 C32 H42 N2 O4 S InChI=1S/C32H42N2O4S/c1-2
    4(25-15-10-7-11-16-25)32-
    22-21-29(34-39(33,37)38)2
    8(32)23-27(31(32)26-17-12
    -8-13-18-26)19-9-5-3-2-4-
    6-14-20-30(35)36/h7-8,10-
    13,15-18,28-29,34H,1-6,9,
    14,19-23H2,(H,35,36)(H2,3
    3,37,38)/t28-,29-,32-/m0/
    s1;
    SLIDCWKPFMEUQP-OLWNVYNHSA-N    		 C=C(c1ccccc1)C23CCC(C2CC(=C3c4ccccc4)CCC
    CCCCCCC(=O)O)NS(=O)(=O)N; N[S](=O)(=O)N[
    C@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCC
    CCCCC(O)=O)C(=C)c4ccccc4; O=C(O)CCCCCCCC
    CC=1CC2C(NS(N)(=O)=O)CCC2(C=1c1ccccc1)C(
    =C)c1ccccc1; C=C(c1ccccc1)[C@@]23CC[C@@H
    ]([C@@H]2CC(=C3c4ccccc4)CCCCCCCCCC(=O)O)
    NS(=O)(=O)N; N[S](=O)(=O)N[CH]1CC[C]2([C
    H]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c
    4ccccc4    		 10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name)
    24091
    IUX    		 3 C14 H17 N3 O InChI=1S/C14H17N3O/c1-13(
    2)8-14(13,3)16-12(18)11-7
    -10-5-4-6-17(10)9-15-11/h
    4-7,9H,8H2,1-3H3,(H,16,18
    )/t14-/m0/s1;
    AMNHFJHFCQKFMV-AWEZNQCLSA-N    		 CC1(CC1(C)NC(=O)c2cc3cccn3cn2)C; C[C@@]1
    (CC1(C)C)NC(=O)c2cc3cccn3cn2; CC1(C)C[C@
    ]1(C)NC(=O)c2cc3cccn3cn2; CC1(C)C[C]1(C)
    NC(=O)c2cc3cccn3cn2    		 ~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
    24092
    IUY    		 1 C24 H20 F3 N4 O2 InChI=1S/C24H19F3N4O2/c1-
    3-33-22(32)20-15(2)31(19-
    6-4-5-18(13-19)24(25,26)2
    7)23-29-11-12-30(23)21(20
    )17-9-7-16(14-28)8-10-17/
    h4-13,21H,3H2,1-2H3/p+1/t
    21-/m1/s1;
    JHIVXCHUXFMPOR-OAQYLSRUSA-O    		 CCOC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)c3[n
    H]cc[n+]3[C@@H]1c4ccc(cc4)C#N; CCOC(=O)C
    1=C(C)N(c2cccc(c2)C(F)(F)F)c3[nH]cc[n+]3
    [CH]1c4ccc(cc4)C#N; CCOC(=O)C1=C(N(c2[nH
    ]cc[n+]2C1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F
    )F)C; CCOC(=O)C1=C(N(c2[nH]cc[n+]2[C@@H]
    1c3ccc(cc3)C#N)c4cccc(c4)C(F)(F)F)C    		 ethyl (5R)-5-(4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]-1,5-dihydroimidazo[1,2-a]pyrimidin-4-ium-6-carboxylate
    24093
    IUZ    		 2 C13 H18 Cl N5 InChI=1S/C13H18ClN5/c1-15
    -11-10-12(18-13(14)17-11)
    19(8-16-10)7-9-5-3-2-4-6-
    9/h8-9H,2-7H2,1H3,(H,15,1
    7,18);
    FNGVCCDFSOXCFD-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)CC3CCCCC3; CNc1nc
    (Cl)nc2n(CC3CCCCC3)cnc12    		 2-chloranyl-9-(cyclohexylmethyl)-~{N}-methyl-purin-6-amine
    24094
    IV0    		 4 C22 H21 N5 O2 InChI=1S/C22H21N5O2/c1-16
    -19(25-21(29-16)17-8-4-2-
    5-9-17)12-14-23-22(28)26-
    20-13-15-24-27(20)18-10-6
    -3-7-11-18/h2-11,13,15H,1
    2,14H2,1H3,(H2,23,26,28);
    AMILEAAZPFQVCZ-UHFFFAOYSA-N    		 Cc1c(nc(o1)c2ccccc2)CCNC(=O)Nc3ccnn3c4cc
    ccc4; Cc1oc(nc1CCNC(=O)Nc2ccnn2c3ccccc3)
    c4ccccc4; Cc1oc(nc1CCNC(=O)Nc1ccnn1c1ccc
    cc1)c1ccccc1    		 N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N'-(1-phenyl-1H-pyrazol-5-yl)urea
    24095
    IV1
    CHEMBL5182683    		 1 C32 H50 O4 InChI=1S/C32H50O4/c1-24-2
    8(22-29(33)23-30(24)34)16
    -12-15-27-20-25(13-8-6-10
    -17-31(2,3)35)19-26(21-27
    )14-9-7-11-18-32(4,5)36/h
    12,15-16,19-21,29-30,33-3
    6H,1,6-11,13-14,17-18,22-
    23H2,2-5H3/b15-12+,28-16-
    /t29-,30+/m1/s1;
    KAXCFKOQLQAHBM-UHLYCMHWSA-N    		 CC(C)(O)CCCCCc1cc(CCCCCC(C)(C)O)cc(C=CC=
    C2C[CH](O)C[CH](O)C2=C)c1; CC(C)(CCCCCc1
    cc(cc(c1)C=CC=C2CC(CC(C2=C)O)O)CCCCCC(C)
    (C)O)O; CC(C)(O)CCCCCc1cc(CCCCCC(C)(C)O)
    cc(\C=C\C=C2\C[C@@H](O)C[C@H](O)C2=C)c1;
    CC(C)(CCCCCc1cc(cc(c1)/C=C/C=C\2/C[C@H]
    (C[C@@H](C2=C)O)O)CCCCCC(C)(C)O)O    		 (1R,3S,5Z)-5-[(E)-3-[3,5-bis(6-methyl-6-oxidanyl-heptyl)phenyl]prop-2-enylidene]-4-methylidene-cyclohexane-1,3-diol
    24096
    IV2
    ZINC000000938940    		 4 C8 H7 Cl N2 S InChI=1S/C8H7ClN2S/c1-4-5
    (9)2-3-6-7(4)11-8(10)12-6
    /h2-3H,1H3,(H2,10,11);
    ORCGZHQFPODCCH-UHFFFAOYSA-N    		 Clc1c(c2nc(sc2cc1)N)C; Cc1c(ccc2c1nc(s2)
    N)Cl; Cc1c(Cl)ccc2sc(N)nc12    		 5-chloranyl-4-methyl-1,3-benzothiazol-2-amine
    24097
    IV3    		 2 C28 H22 Cl F3 N6 O3 InChI=1S/C28H22ClF3N6O3/c
    29-21-4-2-1-3-20(21)25(26
    (40)36-18-11-28(31,32)12-
    18)37(19-10-17(30)14-34-1
    5-19)27(41)22-5-6-24(39)3
    8(22)23-9-16(13-33)7-8-35
    -23/h1-4,7-10,14-15,18,22
    ,25H,5-6,11-12H2,(H,36,40
    )/t22-,25-/m0/s1;
    WIJZXSAJMHAVGX-DHLKQENFSA-N    		 Fc1cncc(c1)N([C@H](C(=O)NC2CC(F)(F)C2)c3
    ccccc3Cl)C(=O)[C@@H]4CCC(=O)N4c5cc(ccn5)
    C#N; c1ccc(c(c1)[C@@H](C(=O)NC2CC(C2)(F)
    F)N(c3cc(cnc3)F)C(=O)[C@@H]4CCC(=O)N4c5c
    c(ccn5)C#N)Cl; Fc1cncc(c1)N([CH](C(=O)NC
    2CC(F)(F)C2)c3ccccc3Cl)C(=O)[CH]4CCC(=O)
    N4c5cc(ccn5)C#N; c1ccc(c(c1)C(C(=O)NC2CC
    (C2)(F)F)N(c3cc(cnc3)F)C(=O)C4CCC(=O)N4c
    5cc(ccn5)C#N)Cl; FC1(F)CC(C1)NC(=O)C(c1c
    cccc1Cl)N(c1cc(F)cnc1)C(=O)C1CCC(=O)N1c1
    nccc(C#N)c1    		 ivosidenib;
    N-{(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl}-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxo-L-prolinamide
    24098
    IV4    		 4 C24 H21 N5 O2 InChI=1S/C24H21N5O2/c1-18
    -21(26-23(31-18)19-8-4-2-
    5-9-19)13-15-27-16-17-28(
    24(27)30)22-12-14-25-29(2
    2)20-10-6-3-7-11-20/h2-12
    ,14,16-17H,13,15H2,1H3;
    NFOFESUVPDPSTC-UHFFFAOYSA-N    		 O=C1N(C=CN1CCc1nc(oc1C)c1ccccc1)c1ccnn1c
    1ccccc1; Cc1oc(nc1CCN2C=CN(C2=O)c3ccnn3c
    4ccccc4)c5ccccc5; Cc1c(nc(o1)c2ccccc2)CC
    N3C=CN(C3=O)c4ccnn4c5ccccc5    		 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(1-phenyl-1H-pyrazol-5-yl)-1,3-dihydro-2H-imidazol-2-one
    24099
    IV5
    CHEMBL5175578    		 1 C32 H50 O4 InChI=1S/C32H50O4/c1-24-2
    7(22-29(33)23-30(24)34)18
    -17-26(15-9-7-11-20-32(4,
    5)36)28-16-12-14-25(21-28
    )13-8-6-10-19-31(2,3)35/h
    12,14,16-18,21,29-30,33-3
    6H,1,6-11,13,15,19-20,22-
    23H2,2-5H3/b26-17+,27-18-
    /t29-,30+/m1/s1;
    SQUUCPJJDWEFCT-WWCFBHCMSA-N    		 CC(C)(O)CCCCCc1cccc(c1)C(/CCCCCC(C)(C)O)
    =C/C=C2/C[C@@H](O)C[C@H](O)C2=C; CC(C)(C
    CCCCc1cccc(c1)C(=CC=C2CC(CC(C2=C)O)O)CCC
    CCC(C)(C)O)O; CC(C)(O)CCCCCc1cccc(c1)C(C
    CCCCC(C)(C)O)=CC=C2C[CH](O)C[CH](O)C2=C;
    CC(C)(CCCCCc1cccc(c1)/C(=C/C=C\2/C[C@H]
    (C[C@@H](C2=C)O)O)/CCCCCC(C)(C)O)O    		 (1R,3S,5Z)-4-methylidene-5-[(E)-9-methyl-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]-9-oxidanyl-dec-2-enylidene]cyclohexane-1,3-diol
    24100
    IV6    		 2 C13 H10 Cl N5 O2 InChI=1S/C13H10ClN5O2/c1-
    15-10-9-11(18-13(14)17-10
    )19(6-16-9)8-4-2-3-7(5-8)
    12(20)21/h2-6H,1H3,(H,20,
    21)(H,15,17,18);
    WLQURJOXOHISNV-UHFFFAOYSA-N    		 CNc1nc(Cl)nc2n(cnc12)c3cccc(c3)C(O)=O; C
    Nc1c2c(nc(n1)Cl)n(cn2)c3cccc(c3)C(=O)O    		 3-[2-chloranyl-6-(methylamino)purin-9-yl]benzoic acid
    24101
    IV7
    CHEMBL3286820
    ZINC000098209030    		 1 C21 H22 F N5 O2 InChI=1S/C21H22FN5O2/c1-1
    1-19-13-7-18(20(23)24-9-1
    3)29-12(2)16-8-14(22)5-6-
    15(16)21(28)26(3)10-17(19
    )27(4)25-11/h5-9,12H,10H2
    ,1-4H3,(H2,23,24)/t12-/m1
    /s1;
    ASQDMAQHZGURLM-GFCCVEGCSA-N    		 Cc1c-2c(n(n1)C)CN(C(=O)c3ccc(cc3[C@H](Oc
    4cc2cnc4N)C)F)C; C[CH]1Oc2cc(cnc2N)c3c(C
    )nn(C)c3CN(C)C(=O)c4ccc(F)cc14; C[C@H]1O
    c2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc(
    F)cc14; Fc3ccc2C(=O)N(Cc1n(nc(c1c4cc(OC(
    c2c3)C)c(nc4)N)C)C)C; Cc1c-2c(n(n1)C)CN(
    C(=O)c3ccc(cc3C(Oc4cc2cnc4N)C)F)C    		 (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
    24102
    IV8
    CHEMBL3955474    		 4 C19 H21 N7 InChI=1S/C19H21N7/c1-24-1
    7(21-19(23-24)25-12-4-5-1
    3-25)11-9-16-20-18-10-8-1
    4-6-2-3-7-15(14)26(18)22-
    16/h2-3,6-8,10H,4-5,9,11-
    13H2,1H3;
    LFJNLJMXVAODRF-UHFFFAOYSA-N    		 Cn1nc(nc1CCc1nc2ccc3ccccc3n2n1)N1CCCC1;
    Cn1c(nc(n1)N2CCCC2)CCc3nc4ccc5ccccc5n4n3
    ; Cn1nc(nc1CCc2nn3c(ccc4ccccc34)n2)N5CCC
    C5    		 (10R)-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]quinoline
    24103
    IV9    		 12 O26 W8 InChI=1S/11H2O.15O.8W/h11
    *1H2;;;;;;;;;;;;;;;;;;;;;
    ;;/q;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;3*+1;4*+2/p-11;
    NWIRRVJZFFMRNI-UHFFFAOYSA-C    		 [O][W]123(O[W]45(O16[W]7(O2)(O[W]891(O7[
    W]626(O3)O4[W]34(O282[W](O3)(O9)(O[W]2(O
    4)(O1)(O6)[O])([O])[O])(O5)[O])[O])([O])
    [O])([O])[O])[O]; O.O.O.O.O.O.O.O.O.O.O.
    O1[W]23O[W]45O[W]16O[W]78O[W]9%10O[W]%11
    %12O[W](O2)(O4)(O%11)[O]56[W](O3)(O7)(O9
    )[O]8%10%12    		 1,1,3,3,5,7,7,9,11,15,15-undecakis($l^{1}-oxidanyl)-2$l^{4},4$l^{3},6$l^{5},8,10,12,14,16,17,18,19$l^{3},20,21,22,23-pentadecaoxa-1$l^{6},3$l^{6},5$l^{6},7$l^{6},9$l^{6},11$l^{6},13$l^{6},15$l^{6}-octatungstapentadecacyclo[7.7.1.1^{1,13}.1^{3,5}.1^{3,15}.1^{5,7}.1^{5,11}.1^{7,11}.0^{2,13}.0^{2,15}.0^{4,13}.0^{6,9}.0^{6,11}.0^{6,13}.0^{9,19}]tricosane
    24104
    IVA
    CHEMBL568737
    DB03750
    ZINC000000388188    		 5 C5 H10 O2 InChI=1S/C5H10O2/c1-4(2)3
    -5(6)7/h4H,3H2,1-2H3,(H,6
    ,7);
    GWYFCOCPABKNJV-UHFFFAOYSA-N    		 CC(C)CC(=O)O; CC(C)CC(O)=O; O=C(O)CC(C)C ISOVALERIC ACID
    24105
    IVB
    CHEMBL267495
    DB13471
    ZINC000004393014    		 1 C28 H32 N2 O5 InChI=1S/C28H32N2O5/c1-29
    (23(32)7-4-18-9-13-34-16-
    18)20-8-10-28(33)22-14-19
    -5-6-21(31)25-24(19)27(28
    ,26(20)35-25)11-12-30(22)
    15-17-2-3-17/h4-7,9,13,16
    -17,20,22,26,31,33H,2-3,8
    ,10-12,14-15H2,1H3/b7-4+/
    t20-,22-,26+,27+,28-/m1/s
    1;
    XGZZHZMWIXFATA-UEZBDDGYSA-N    		 CN([CH]1CC[C]2(O)[CH]3Cc4ccc(O)c5O[CH]1[
    C]2(CCN3CC6CC6)c45)C(=O)C=Cc7cocc7; CN([
    C@@H]1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@
    H]1O5)CCN3CC6CC6)O)O)C(=O)/C=C/c7ccoc7;
    CN(C1CCC2(C3Cc4ccc(c5c4C2(C1O5)CCN3CC6CC
    6)O)O)C(=O)C=Cc7ccoc7; CN([C@@H]1CC[C@@]
    2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C
    C6CC6)c45)C(=O)/C=C/c7cocc7    		 nalfurafine;
    ~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-propanamide
    24106
    IVC
    ZINC000008551494    		 14 C26 H44 N7 O17 P3 S InChI=1S/C26H44N7O17P3S/c
    1-14(2)9-17(35)54-8-7-28-
    16(34)5-6-29-24(38)21(37)
    26(3,4)11-47-53(44,45)50-
    52(42,43)46-10-15-20(49-5
    1(39,40)41)19(36)25(48-15
    )33-13-32-18-22(27)30-12-
    31-23(18)33/h12-15,19-21,
    25,36-37H,5-11H2,1-4H3,(H
    ,28,34)(H,29,38)(H,42,43)
    (H,44,45)(H2,27,30,31)(H2
    ,39,40,41)/t15-,19-,20-,2
    1+,25-/m1/s1;
    UYVZIWWBJMYRCD-ZMHDXICWSA-N    		 OP(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(=O)
    (O)OCC(C)(C(O)C(=O)NCCC(NCCSC(CC(C)C)=O)
    =O)C)(O)=O)(O)=O; CC(C)CC(=O)SCCNC(=O)CC
    NC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)O
    C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc
    nc3N)O)OP(=O)(O)O)O; CC(C)CC(=O)SCCNC(=O
    )CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P
    ](O)(O)=O)n2cnc3c(N)ncnc23; CC(C)CC(=O)S
    CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O
    )(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)
    (O)O)O; CC(C)CC(=O)SCCNC(=O)CCNC(=O)[CH]
    (O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1
    O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N
    )ncnc23    		 Isovaleryl-coenzyme A;
    S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbutanethioate
    24107
    IVE    		 4 C23 H30 Br N3 O5 InChI=1S/C23H30BrN3O5/c1-
    4-32-22(17-5-7-18(8-6-17)
    27-9-11-31-12-10-27)23(28
    )26-25-15-16-13-19(29-2)2
    1(24)20(14-16)30-3/h5-8,1
    3-14,22,25H,4,9-12,15H2,1
    -3H3,(H,26,28)/t22-/m0/s1;
    JSEXKAZDFLBFCG-QFIPXVFZSA-N    		 COc1cc(cc(OC)c1Br)CNNC(=O)C(OCC)c1ccc(cc
    1)N1CCOCC1; CCO[C@@H](c1ccc(cc1)N2CCOCC2
    )C(=O)NNCc3cc(c(c(c3)OC)Br)OC; CCO[C@H](
    C(=O)NNCc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N
    3CCOCC3; CCOC(c1ccc(cc1)N2CCOCC2)C(=O)NN
    Cc3cc(c(c(c3)OC)Br)OC; CCO[CH](C(=O)NNCc
    1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)N3CCOCC3    		 (2S)-N'-[(4-bromo-3,5-dimethoxyphenyl)methyl]-2-ethoxy-2-[4-(morpholin-4-yl)phenyl]acetohydrazide
    24108
    IVF
    ZINC000098209031    		 4 C16 H22 I N3 O3 InChI=1S/C16H22IN3O3/c1-1
    0(2)14(20-13(21)9-17)16(2
    3)19-12(15(18)22)8-11-6-4
    -3-5-7-11/h3-7,10,12,14H,
    8-9H2,1-2H3,(H2,18,22)(H,
    19,23)(H,20,21)/t12-,14-/
    m0/s1;
    IBXSBHDYMGMZJA-JSGCOSHPSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)
    N)NC(=O)CI; ICC(=O)NC(C(=O)NC(C(=O)N)Cc1
    ccccc1)C(C)C; CC(C)[C@H](NC(=O)CI)C(=O)N
    [C@@H](Cc1ccccc1)C(N)=O; CC(C)C(C(=O)NC(
    Cc1ccccc1)C(=O)N)NC(=O)CI; CC(C)[CH](NC(
    =O)CI)C(=O)N[CH](Cc1ccccc1)C(N)=O    		 N-(iodoacetyl)-L-valyl-L-phenylalaninamide;
    iodoacetyl-valyl-phenylalanyl-amide
    24109
    IVG    		 2 C10 H18 O9 InChI=1S/C10H18O9/c11-1-4
    (13)7(15)6(2-12)19-10-9(1
    7)8(16)5(14)3-18-10/h1,4-
    10,12-17H,2-3H2/t4-,5+,6+
    ,7+,8-,9+,10-/m0/s1;
    SQNRKWHRVIAKLP-RSZZQXBVSA-N    		 C1C(C(C(C(O1)OC(CO)C(C(C=O)O)O)O)O)O; OC
    [C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1
    O)[C@H](O)[C@@H](O)C=O; C1[C@H]([C@@H]([
    C@H]([C@@H](O1)O[C@H](CO)[C@@H]([C@H](C=
    O)O)O)O)O)O; OC[CH](O[CH]1OC[CH](O)[CH](
    O)[CH]1O)[CH](O)[CH](O)C=O    		 D-Xylose, 4-O-beta-D-xylopyranosyl-;
    Xylobiose
    24110
    IVH
    CHEMBL1233689
    ZINC000039178283    		 1 C14 H21 N5 O4 S InChI=1S/C14H21N5O4S/c1-2
    -3-4-24-14-17-11(15)8-12(
    18-14)19(6-16-8)13-10(22)
    9(21)7(5-20)23-13/h6-7,9-
    10,13,20-22H,2-5H2,1H3,(H
    2,15,17,18)/t7-,9-,10-,13
    -/m1/s1;
    JUZWTKSKLZRPBL-QYVSTXNMSA-N    		 CCCCSc1nc(N)c2ncn([CH]3O[CH](CO)[CH](O)[
    CH]3O)c2n1; CCCCSc1nc(c2c(n1)n(cn2)[C@H]
    3[C@@H]([C@@H]([C@H](O3)CO)O)O)N; n2c1c(
    nc(SCCCC)nc1n(c2)C3OC(C(O)C3O)CO)N; CCCC
    Sc1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N;
    CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H
    ](O)[C@H]3O)c2n1    		 2-(butylsulfanyl)adenosine
    24111
    IVI    		 2 C14 H13 Cl N6 O InChI=1S/C14H13ClN6O/c1-1
    6-12-11-13(20-14(15)19-12
    )21(8-17-11)7-10(22)18-9-
    5-3-2-4-6-9/h2-6,8H,7H2,1
    H3,(H,18,22)(H,16,19,20);
    GCGVASUGIMXBIJ-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)CC(=O)Nc3ccccc3;
    CNc1nc(Cl)nc2n(CC(=O)Nc3ccccc3)cnc12    		 2-[2-chloranyl-6-(methylamino)purin-9-yl]-~{N}-phenyl-ethanamide
    24112
    IVJ    		 1 C19 H15 Cl N6 O2 InChI=1S/C19H15ClN6O2/c1-
    26-16(13(9-22-26)17(21)27
    )19(28)23-12-5-6-14-15(8-
    12)25-18(24-14)10-3-2-4-1
    1(20)7-10/h2-9H,1H3,(H2,2
    1,27)(H,23,28)(H,24,25);
    KJAPBOGTURWSJN-UHFFFAOYSA-N    		 Cn1ncc(C(N)=O)c1C(=O)Nc2ccc3[nH]c(nc3c2)
    c4cccc(Cl)c4; Cn1c(c(cn1)C(=O)N)C(=O)Nc2
    ccc3c(c2)nc([nH]3)c4cccc(c4)Cl; O=C(N)c1
    cnn(C)c1C(=O)Nc1ccc2[NH]c(nc2c1)c1cccc(C
    l)c1    		 N~5~-[2-(3-chlorophenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-4,5-dicarboxamide
    24113
    IVK
    CHEMBL1221628
    ZINC000058660685    		 1 C25 H21 Cl F4 N4 O3 InChI=1S/C25H21ClF4N4O3/c
    26-15-4-6-16(7-5-15)31-23
    (36)18-12-33(14-25(28,29)
    30)13-19(18)24(37)32-21-9
    -8-17(11-20(21)27)34-10-2
    -1-3-22(34)35/h1-11,18-19
    H,12-14H2,(H,31,36)(H,32,
    37)/t18-,19-/m0/s1;
    TYMJFUUUNPEDQB-OALUTQOASA-N    		 c1cc(ccc1NC(=O)C2CN(CC2C(=O)Nc3ccc(cc3F)
    N4C=CC=CC4=O)CC(F)(F)F)Cl; Fc1cc(ccc1NC(
    =O)[C@H]2CN(C[C@@H]2C(=O)Nc3ccc(Cl)cc3)C
    C(F)(F)F)N4C=CC=CC4=O; Fc1cc(ccc1NC(=O)[
    CH]2CN(C[CH]2C(=O)Nc3ccc(Cl)cc3)CC(F)(F)
    F)N4C=CC=CC4=O; FC(F)(F)CN4CC(C(=O)Nc1cc
    c(Cl)cc1)C(C(=O)Nc3ccc(N2C=CC=CC2=O)cc3F
    )C4; c1cc(ccc1NC(=O)[C@H]2C[N@@](C[C@@H]
    2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)CC(F)(F)F
    )Cl    		 (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE
    24114
    IVL
    CHEMBL3306340
    ZINC000098209032    		 1 C9 H18 N O2 InChI=1S/C9H17NO2/c1-10(6
    -2-3-7-10)8-4-5-9(11)12/h
    2-8H2,1H3/p+1;
    MXRVDXQFAGJLAO-UHFFFAOYSA-O    		 C[N+]1(CCCC1)CCCC(=O)O; O=C(O)CCC[N+]1(C
    CCC1)C; C[N+]1(CCCC1)CCCC(O)=O    		 1-(3-carboxypropyl)-1-methylpyrrolidin-1-ium
    24115
    IVM
    CHEMBL263291
    ZINC000252286706    		 129 C48 H74 O14 InChI=1S/C48H74O14/c1-11-
    25(2)43-28(5)17-18-47(62-
    43)23-34-20-33(61-47)16-1
    5-27(4)42(26(3)13-12-14-3
    2-24-55-45-40(49)29(6)19-
    35(46(51)58-34)48(32,45)5
    2)59-39-22-37(54-10)44(31
    (8)57-39)60-38-21-36(53-9
    )41(50)30(7)56-38/h12-15,
    19,25-26,28,30-31,33-45,4
    9-50,52H,11,16-18,20-24H2
    ,1-10H3/b13-12+,27-15+,32
    -14+/t25-,26-,28-,30-,31-
    ,33+,34-,35-,36-,37-,38-,
    39-,40+,41-,42-,43+,44-,4
    5+,47+,48+/m0/s1;
    AZSNMRSAGSSBNP-XPNPUAGNSA-N    		 CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@
    H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C
    /4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C
    (=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O
    6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)O
    C)OC)\C)C; CC[C@H](C)[C@H]1O[C@]2(CC[C@@
    H]1C)C[C@@H]3C[C@@H](C\C=C(/C)[C@@H](O[C
    @H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C
    @@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C
    =C\C=C6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O
    )O3)[C@]67O)C)O2; CCC(C)C1C(CCC2(O1)CC3C
    C(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)
    C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)
    C)O)OC)OC)C)C; CC[CH](C)[CH]1O[C]2(CC[CH
    ]1C)C[CH]3C[CH](CC=C(C)[CH](O[CH]4C[CH](
    OC)[CH](O[CH]5C[CH](OC)[CH](O)[CH](C)O5)
    [CH](C)O4)[CH](C)C=CC=C6CO[CH]7[CH](O)C(
    =C[CH](C(=O)O3)[C]67O)C)O2; O=C5OC2CC(OC
    1(OC(C(C)CC)C(C)CC1)C2)CC=C(C)C(OC4OC(C)
    C(OC3OC(C)C(O)C(OC)C3)C(OC)C4)C(C=CC=C6C
    OC7C(O)C(=CC5C67O)C)C    		 (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside;
    22,23-DIHYDROAVERMECTIN B1A;
    IVERMECTIN
    24116
    IVN
    ZINC000114216631    		 2 C25 H22 Cl F3 N6 O3 InChI=1S/C25H22ClF3N6O3/c
    1-13-8-9-35(34-13)20-11-1
    6(26)6-7-17(20)22(25(27,2
    8)29)38-21-12-19(32-24(31
    )33-21)15-4-2-14(3-5-15)1
    0-18(30)23(36)37/h2-9,11-
    12,18,22H,10,30H2,1H3,(H,
    36,37)(H2,31,32,33)/t18-,
    22-/m1/s1;
    NCLGDOBQAWBXRA-XMSQKQJNSA-N    		 Cc1ccn(n1)c2cc(Cl)ccc2[CH](Oc3cc(nc(N)n3
    )c4ccc(C[CH](N)C(O)=O)cc4)C(F)(F)F; Cc1c
    cn(n1)c2cc(ccc2[C@H](C(F)(F)F)Oc3cc(nc(n
    3)N)c4ccc(cc4)C[C@H](C(=O)O)N)Cl; Cc1ccn
    (n1)c2cc(ccc2C(C(F)(F)F)Oc3cc(nc(n3)N)c4
    ccc(cc4)CC(C(=O)O)N)Cl; Cc1ccn(n1)c2cc(C
    l)ccc2[C@@H](Oc3cc(nc(N)n3)c4ccc(C[C@@H]
    (N)C(O)=O)cc4)C(F)(F)F    		 (2~{R})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
    24117
    IVO
    CHEMBL4650593    		 2 C8 H10 N2 O5 InChI=1S/C8H10N2O5/c11-4-
    3(8(14)15)10-2-1-9-7(10)6
    (13)5(4)12/h1-6,11-13H,(H
    ,14,15)/t3-,4+,5-,6+/m0/s
    1;
    YLDYISMFCJKSRS-BGPJRJDNSA-N    		 O[CH]1[CH](O)[CH](n2ccnc2[CH]1O)C(O)=O;
    c1cn2c(n1)[C@@H]([C@H]([C@@H]([C@H]2C(=O
    )O)O)O)O; O[C@H]1[C@H](O)[C@H](n2ccnc2[C
    @@H]1O)C(O)=O; c1cn2c(n1)C(C(C(C2C(=O)O)
    O)O)O    		 (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid
    24118
    IVP
    ZINC000001359971    		 4 C25 H24 N4 O3 InChI=1S/C25H24N4O3/c1-17
    -7-11-19(12-8-17)26-25(31
    )29(15-18-9-13-20(32-2)14
    -10-18)16-23-27-22-6-4-3-
    5-21(22)24(30)28-23/h3-14
    H,15-16H2,1-2H3,(H,26,31)
    (H,27,28,30);
    BNCCSHGSAZQLAQ-UHFFFAOYSA-N    		 COc1ccc(CN(CC2=Nc3ccccc3C(=O)N2)C(=O)Nc4
    ccc(C)cc4)cc1; Cc1ccc(cc1)NC(=O)N(Cc1ccc
    (OC)cc1)CC1=Nc2ccccc2C(=O)N1; Cc1ccc(cc1
    )NC(=O)N(Cc2ccc(cc2)OC)CC3=Nc4ccccc4C(=O
    )N3    		 N-[(4-methoxyphenyl)methyl]-N'-(4-methylphenyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]urea
    24119
    IVQ
    CHEMBL5173430    		 1 C24 H22 N6 O4 InChI=1S/C24H22N6O4/c1-2-
    8-29-22-21(23(31)28-24(29
    )32)30(12-14-6-4-3-5-7-14
    )20(27-22)11-19-25-15-9-1
    7-18(34-13-33-17)10-16(15
    )26-19/h3-7,9-10H,2,8,11-
    13H2,1H3,(H,25,26)(H,28,3
    1,32);
    DXPLGNDECHMRIY-UHFFFAOYSA-N    		 CCCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c
    5cc6OCOc6cc5n4)nc12; CCCN1c2c(n(c(n2)Cc3
    [nH]c4cc5c(cc4n3)OCO5)Cc6ccccc6)C(=O)NC1
    =O    		 8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione
    24120
    IVR    		 2 C13 H13 Cl N6 InChI=1S/C13H13ClN6/c1-16
    -11-10-12(19-13(14)18-11)
    20(7-17-10)6-8-4-2-3-5-9(
    8)15/h2-5,7H,6,15H2,1H3,(
    H,16,18,19);
    DWZUDMXEFPVERH-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3N; CNc1n
    c(Cl)nc2n(Cc3ccccc3N)cnc12    		 9-[(2-aminophenyl)methyl]-2-chloranyl-~{N}-methyl-purin-6-amine
    24121
    IVS
    CHEMBL433050
    ZINC000013536503    		 2 C25 H47 N3 O6 InChI=1S/C25H47N3O6/c1-10
    -34-21(31)13-19(29)18(11-
    14(2)3)26-24(32)23(17(8)9
    )28-25(33)22(16(6)7)27-20
    (30)12-15(4)5/h14-19,22-2
    3,29H,10-13H2,1-9H3,(H,26
    ,32)(H,27,30)(H,28,33)/t1
    8-,19-,22-,23-/m0/s1;
    SMVMSLPPAGGLDL-ZZTDLJEGSA-N    		 CCOC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H]
    (C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O;
    CCOC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O
    )C(C(C)C)NC(=O)CC(C)C)O; CCOC(=O)C[C@H](
    O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]
    (NC(=O)CC(C)C)C(C)C)C(C)C; O=C(OCC)CC(O)
    C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C
    )C)CC(C)C; CCOC(=O)C[CH](O)[CH](CC(C)C)N
    C(=O)[CH](NC(=O)[CH](NC(=O)CC(C)C)C(C)C)
    C(C)C    		 3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACID ETHYL ESTER
    24122
    IVT
    CHEMBL3981364    		 4 C16 H22 N8 InChI=1S/C16H22N8/c1-11-1
    0-17-12(2)15-18-13(20-24(
    11)15)6-7-14-19-16(21-22(
    14)3)23-8-4-5-9-23/h10H,4
    -9H2,1-3H3;
    WZNPGGLMZXCEJN-UHFFFAOYSA-N    		 Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C;
    Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCC4;
    Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCC1    		 (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine
    24123
    IVU
    CHEMBL3394386
    ZINC000222071288    		 1 C24 H27 N5 InChI=1S/C24H27N5/c1-16-8
    -21(28-23(26)10-16)6-4-18
    -12-19(14-20(13-18)15-25)
    5-7-22-9-17(2)11-24(27-3)
    29-22/h8-14H,4-7H2,1-3H3,
    (H2,26,28)(H,27,29);
    BRINXWNTHLFLSM-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cc(c2)C#N)CCc3cc(cc
    (n3)NC)C; N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C
    )CCc3nc(NC)cc(c3)C; CNc1cc(C)cc(CCc2cc(C
    Cc3cc(C)cc(N)n3)cc(c2)C#N)n1    		 3-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-5-{2-[4-METHYL-6-(METHYLAMINO)PYRIDIN-2-YL]ETHYL}BENZONITRILE
    24124
    IVV
    ZINC000031976923    		 1 C24 H46 N3 O7 P InChI=1S/C24H46N3O7P/c1-1
    0-34-20(29)13-35(32,33)19
    (12-15(4)5)26-23(30)22(17
    (8)9)27-24(31)21(16(6)7)2
    5-18(28)11-14(2)3/h14-17,
    19,21-22H,10-13H2,1-9H3,(
    H,25,28)(H,26,30)(H,27,31
    )(H,32,33)/t19-,21+,22+/m
    1/s1;
    GSDBAIBPJKAZKN-HJNYFJLDSA-N    		 CCOC(=O)C[P@](=O)([C@H](CC(C)C)NC(=O)[C@
    H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)
    O; CCOC(=O)CP(=O)(C(CC(C)C)NC(=O)C(C(C)C
    )NC(=O)C(C(C)C)NC(=O)CC(C)C)O; O=P(O)(C(
    NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C
    )CC(C)C)CC(=O)OCC; CCOC(=O)C[P](O)(=O)[C
    H](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(=O)CC
    (C)C)C(C)C)C(C)C; CCOC(=O)C[P](O)(=O)[C@
    H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=
    O)CC(C)C)C(C)C)C(C)C    		 N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide;
    PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P)-O-ET
    24125
    IVW
    CHEMBL5173528    		 1 C23 H20 N6 O2 InChI=1S/C23H20N6O2/c30-2
    2-20-21(29(15-10-11-15)23
    (31)27-22)26-19(28(20)13-
    14-6-2-1-3-7-14)12-18-24-
    16-8-4-5-9-17(16)25-18/h1
    -9,15H,10-13H2,(H,24,25)(
    H,27,30,31);
    GLUWCNQLKSIYKQ-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2c(nc3c2C(=O)NC(=O)N3C4CC4)C
    c5[nH]c6ccccc6n5; O=C1NC(=O)c2n(Cc3ccccc
    3)c(Cc4[nH]c5ccccc5n4)nc2N1C6CC6    		 8-(1~{H}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione
    24126
    IVY    		 4 C20 H12 F4 N4 O InChI=1S/C20H12F4N4O/c21-
    15-6-1-2-7-16(15)28-17(8-
    10-25-28)19-18(29)9-11-27
    (26-19)14-5-3-4-13(12-14)
    20(22,23)24/h1-12H;
    SABOFQQPIQQDHH-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1)N1C=CC(=O)C(=N1)c1ccnn
    1c1ccccc1F; Fc1ccccc1n2nccc2C3=NN(C=CC3=
    O)c4cccc(c4)C(F)(F)F; c1ccc(c(c1)n2c(ccn
    2)C3=NN(C=CC3=O)c4cccc(c4)C(F)(F)F)F    		 3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
    24127
    IVZ    		 1 C26 H26 N8 O5 InChI=1S/C26H26N8O5/c1-33
    -23-22(24(36)32-26(33)39)
    34(13-14-5-3-2-4-6-14)20(
    31-23)12-19-29-17-9-7-15(
    11-18(17)30-19)28-21(35)1
    0-8-16(27)25(37)38/h2-7,9
    ,11,16H,8,10,12-13,27H2,1
    H3,(H,28,35)(H,29,30)(H,3
    7,38)(H,32,36,39)/t16-/m1
    /s1;
    YQQGCBNTUKQEBJ-MRXNPFEDSA-N    		 CN1c2c(n(c(n2)Cc3[nH]c4ccc(cc4n3)NC(=O)C
    CC(C(=O)O)N)Cc5ccccc5)C(=O)NC1=O; CN1c2c
    (n(c(n2)Cc3[nH]c4ccc(cc4n3)NC(=O)CC[C@H]
    (C(=O)O)N)Cc5ccccc5)C(=O)NC1=O; CN1C(=O)
    NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccc(NC(=O
    )CC[CH](N)C(O)=O)cc5n4)nc12; CN1C(=O)NC(
    =O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccc(NC(=O)CC
    [C@@H](N)C(O)=O)cc5n4)nc12    		 (2~{R})-2-azanyl-5-[[2-[[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl]-1~{H}-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid
    24128
    IW0    		 2 C14 H15 Cl N6 O2 S InChI=1S/C14H15ClN6O2S/c1
    -16-12-11-13(19-14(15)18-
    12)21(8-17-11)7-9-5-3-4-6
    -10(9)20-24(2,22)23/h3-6,
    8,20H,7H2,1-2H3,(H,16,18,
    19);
    OHTLTHBFWIOGEU-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3NS(=O)(=
    O)C; CNc1nc(Cl)nc2n(Cc3ccccc3N[S](C)(=O)
    =O)cnc12    		 ~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide
    24129
    IW1
    CHEMBL1233690
    ZINC000058649597    		 2 C14 H8 Br2 Cl2 O InChI=1S/C14H8Br2Cl2O/c15
    -10-6-8(7-11(16)14(10)19)
    4-5-9-12(17)2-1-3-13(9)18
    /h1-7,19H/b5-4+;
    RLPYELPZSFVXBH-SNAWJCMRSA-N    		 c1cc(c(c(c1)Cl)C=Cc2cc(c(c(c2)Br)O)Br)Cl
    ; Oc1c(Br)cc(/C=C/c2c(Cl)cccc2Cl)cc1Br;
    Brc1cc(cc(Br)c1O)\C=C\c2c(Cl)cccc2Cl; c1
    cc(c(c(c1)Cl)/C=C/c2cc(c(c(c2)Br)O)Br)Cl
    ; Oc1c(Br)cc(C=Cc2c(Cl)cccc2Cl)cc1Br    		 2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol
    24130
    IW2
    CHEMBL1233691
    ZINC000058649598    		 2 C14 H10 Br2 Cl2 O InChI=1S/C14H10Br2Cl2O/c1
    5-10-6-8(7-11(16)14(10)19
    )4-5-9-12(17)2-1-3-13(9)1
    8/h1-3,6-7,19H,4-5H2;
    ZTXSVCNYFKOGBX-UHFFFAOYSA-N    		 Brc1cc(cc(Br)c1O)CCc2c(Cl)cccc2Cl; Oc1c(
    Br)cc(CCc2c(Cl)cccc2Cl)cc1Br; c1cc(c(c(c
    1)Cl)CCc2cc(c(c(c2)Br)O)Br)Cl    		 2,6-dibromo-4-[2-(2,6-dichlorophenyl)ethyl]phenol
    24131
    IW3
    CHEMBL1233692
    ZINC000058649599    		 2 C14 H11 Br2 N O InChI=1S/C14H11Br2NO/c15-
    12-7-10(8-13(16)14(12)18)
    2-1-9-3-5-11(17)6-4-9/h1-
    8,18H,17H2/b2-1+;
    AZVOHBNUGLEXNG-OWOJBTEDSA-N    		 Nc1ccc(cc1)C=Cc2cc(Br)c(O)c(Br)c2; c1cc(
    ccc1/C=C/c2cc(c(c(c2)Br)O)Br)N; Brc1cc(c
    c(Br)c1O)\C=C\c2ccc(N)cc2; c1cc(ccc1C=Cc
    2cc(c(c(c2)Br)O)Br)N; Nc1ccc(cc1)\C=C\c2
    cc(Br)c(O)c(Br)c2    		 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol
    24132
    IW4
    CHEMBL1233693
    ZINC000058649611    		 2 C14 H12 Br2 N2 InChI=1S/C14H12Br2N2/c15-
    12-7-10(8-13(16)14(12)18)
    5-4-9-2-1-3-11(17)6-9/h1-
    8H,17-18H2/b5-4+;
    KYCYQIDURIMUDR-SNAWJCMRSA-N    		 c1cc(cc(c1)N)C=Cc2cc(c(c(c2)Br)N)Br; Brc
    1cc(cc(Br)c1N)\C=C\c2cccc(N)c2; Nc1cccc(
    C=Cc2cc(Br)c(N)c(Br)c2)c1; Nc1cccc(/C=C/
    c2cc(Br)c(N)c(Br)c2)c1; c1cc(cc(c1)N)/C=
    C/c2cc(c(c(c2)Br)N)Br    		 4-[(E)-2-(3-aminophenyl)ethenyl]-2,6-dibromoaniline
    24133
    IW5
    CHEMBL1233694
    ZINC000058649613    		 2 C14 H12 Br2 N2 InChI=1S/C14H12Br2N2/c15-
    12-7-10(8-13(16)14(12)18)
    2-1-9-3-5-11(17)6-4-9/h1-
    8H,17-18H2/b2-1+;
    JADLJYGSTKXGCQ-OWOJBTEDSA-N    		 Brc1cc(cc(Br)c1N)\C=C\c2ccc(N)cc2; c1cc(
    ccc1/C=C/c2cc(c(c(c2)Br)N)Br)N; Nc1ccc(c
    c1)C=Cc2cc(Br)c(N)c(Br)c2; c1cc(ccc1C=Cc
    2cc(c(c(c2)Br)N)Br)N; Nc1ccc(cc1)/C=C/c2
    cc(Br)c(N)c(Br)c2    		 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromoaniline
    24134
    IW6
    CHEMBL1233695
    ZINC000058649614    		 2 C16 H15 Br2 N O2 InChI=1S/C16H15Br2NO2/c1-
    20-14-4-3-5-15(21-2)11(14
    )7-6-10-8-12(17)16(19)13(
    18)9-10/h3-9H,19H2,1-2H3/
    b7-6+;
    HGWBUXCGPMRHAS-VOTSOKGWSA-N    		 COc1cccc(c1/C=C/c2cc(c(c(c2)Br)N)Br)OC;
    Brc1cc(cc(Br)c1N)\C=C\c2c(OC)cccc2OC; CO
    c1cccc(c1C=Cc2cc(c(c(c2)Br)N)Br)OC; COc1
    cccc(OC)c1\C=C\c2cc(Br)c(N)c(Br)c2; COc1
    cccc(OC)c1C=Cc2cc(Br)c(N)c(Br)c2    		 2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline
    24135
    IW7
    ZINC000230839244    		 1 C12 H18 N2 O6 S2 InChI=1S/C12H18N2O6S2/c1-
    2-3-4-7-14-22(19,20)11-8-
    9(21(13,17)18)5-6-10(11)1
    2(15)16/h5-6,8,14H,2-4,7H
    2,1H3,(H,15,16)(H2,13,17,
    18);
    AEZMRAYAYORFQC-UHFFFAOYSA-N    		 CCCCCN[S](=O)(=O)c1cc(ccc1C(O)=O)[S](N)(
    =O)=O; CCCCCNS(=O)(=O)c1cc(ccc1C(=O)O)S(
    =O)(=O)N    		 2-(PENTYLSULFAMOYL)-4-SULFAMOYLBENZOIC ACID
    24136
    IW8
    ZINC000230498717    		 4 C25 H28 Br N3 O4 S InChI=1S/C25H28BrN3O4S/c1
    -4-28(21-7-5-6-17(2)14-21
    )25(31)19-8-11-27(12-9-19
    )34(32,33)24-16-23-20(15-
    22(24)26)10-13-29(23)18(3
    )30/h5-7,10,13-16,19H,4,8
    -9,11-12H2,1-3H3;
    PCDHUAUNNCKKQB-UHFFFAOYSA-N    		 O=S(=O)(c2cc1n(C(=O)C)ccc1cc2Br)N4CCC(C(
    =O)N(c3cc(ccc3)C)CC)CC4; CCN(c1cccc(c1)C
    )C(=O)C2CCN(CC2)S(=O)(=O)c3cc4c(ccn4C(=O
    )C)cc3Br; CCN(C(=O)C1CCN(CC1)[S](=O)(=O)
    c2cc3n(ccc3cc2Br)C(C)=O)c4cccc(C)c4    		 1-[(1-acetyl-5-bromo-1H-indol-6-yl)sulfonyl]-N-ethyl-N-(3-methylphenyl)piperidine-4-carboxamide
    24137
    IW9
    ZINC000039099833    		 4 C10 H17 N3 O2 InChI=1S/C10H17N3O2/c1-3-
    5-6-15-8-7-12-10(11)13-9(
    8)14-4-2/h7H,3-6H2,1-2H3,
    (H2,11,12,13);
    ORONXSSMYKMNFS-UHFFFAOYSA-N    		 CCCCOc1cnc(N)nc1OCC; CCCCOc1cnc(nc1OCC)N
    ; Nc1nc(OCC)c(cn1)OCCCC    		 5-butoxy-4-ethoxypyrimidin-2-amine
    24138
    IWA    		 1 C25 H24 N8 O5 S InChI=1S/C25H24N8O5S/c1-3
    2-20-19(21(35)31-24(32)38
    )33(12-13-5-3-2-4-6-13)25
    (30-20)39-23-28-16-9-7-14
    (11-17(16)29-23)27-18(34)
    10-8-15(26)22(36)37/h2-7,
    9,11,15H,8,10,12,26H2,1H3
    ,(H,27,34)(H,28,29)(H,36,
    37)(H,31,35,38)/t15-/m1/s
    1;
    XIOGIICTCSCBAE-OAHLLOKOSA-N    		 CN1c2c(n(c(n2)Sc3[nH]c4cc(ccc4n3)NC(=O)C
    CC(C(=O)O)N)Cc5ccccc5)C(=O)NC1=O; CN1C(=
    O)NC(=O)c2n(Cc3ccccc3)c(Sc4[nH]c5cc(NC(=
    O)CC[CH](N)C(O)=O)ccc5n4)nc12; CN1C(=O)N
    C(=O)c2n(Cc3ccccc3)c(Sc4[nH]c5cc(NC(=O)C
    C[C@@H](N)C(O)=O)ccc5n4)nc12; CN1c2c(n(c
    (n2)Sc3[nH]c4cc(ccc4n3)NC(=O)CC[C@H](C(=
    O)O)N)Cc5ccccc5)C(=O)NC1=O    		 (2R)-2-azanyl-5-[[2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanyl-3H-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid
    24139
    IWB
    ZINC000143601137    		 2 C25 H24 N2 O5 InChI=1S/C25H24N2O5/c1-14
    -18(19-6-4-5-7-20(19)26-1
    4)12-13-27-22(21(15(2)28)
    23(29)24(27)30)16-8-10-17
    (11-9-16)25(31)32-3/h4-11
    ,22,26,29H,12-13H2,1-3H3/
    t22-/m1/s1;
    LIFGURQFZLMSDE-JOCHJYFZSA-N    		 Cc1c(c2ccccc2[nH]1)CCN3[C@@H](C(=C(C3=O)
    O)C(=O)C)c4ccc(cc4)C(=O)OC; COC(=O)c1ccc
    (cc1)[CH]2N(CCc3c(C)[nH]c4ccccc34)C(=O)C
    (=C2C(C)=O)O; COC(=O)c1ccc(cc1)[C@H]2N(C
    Cc3c(C)[nH]c4ccccc34)C(=O)C(=C2C(C)=O)O;
    Cc1c(c2ccccc2[nH]1)CCN3C(C(=C(C3=O)O)C(
    =O)C)c4ccc(cc4)C(=O)OC    		 methyl 4-[(2~{R})-3-ethanoyl-1-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-2-yl]benzoate
    24140
    IWC    		 4 C20 H20 N4 InChI=1S/C20H20N4/c1-15-1
    4-20(24-12-4-5-13-24)23-1
    9(21-15)11-10-17-9-8-16-6
    -2-3-7-18(16)22-17/h2-3,6
    -11,14H,4-5,12-13H2,1H3/b
    11-10+;
    WQNHXIPMGCIKNP-ZHACJKMWSA-N    		 Cc1cc(nc(C=Cc2ccc3ccccc3n2)n1)N4CCCC4; C
    c1cc(nc(\C=C\c2ccc3ccccc3n2)n1)N4CCCC4;
    Cc1cc(nc(n1)C=Cc2ccc3ccccc3n2)N4CCCC4; C
    c1nc(nc(c1)N1CCCC1)/C=C/c1ccc2ccccc2n1;
    Cc1cc(nc(n1)/C=C/c2ccc3ccccc3n2)N4CCCC4    		 2-{(E)-2-[4-methyl-6-(pyrrolidin-1-yl)pyrimidin-2-yl]ethenyl}quinoline
    24141
    IWD
    CHEMBL121915
    DB02818
    ZINC000002047688    		 8 C7 H8 I N3 O4 InChI=1S/C7H8IN3O4/c8-3-1
    -11(2-4(9)6(13)14)7(15)10
    -5(3)12/h1,4H,2,9H2,(H,13
    ,14)(H,10,12,15)/t4-/m0/s
    1;
    AXXYLTBQIQBTES-BYPYZUCNSA-N    		 O=C(O)C(N)CN1C=C(I)C(=O)NC1=O; N[C@@H](C
    N1C=C(I)C(=O)NC1=O)C(O)=O; C1=C(C(=O)NC(
    =O)N1CC(C(=O)O)N)I; C1=C(C(=O)NC(=O)N1C[
    C@@H](C(=O)O)N)I; N[CH](CN1C=C(I)C(=O)NC
    1=O)C(O)=O    		 2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID;
    IODO-WILLARDIINE
    24142
    IWE
    CHEMBL1097235
    DB08961
    ZINC000005843546    		 3 C12 H11 Cl N6 O2 S2 InChI=1S/C12H11ClN6O2S2/c
    13-9-5-10(15-6-7-2-1-3-22
    -7)8(12-16-18-19-17-12)4-
    11(9)23(14,20)21/h1-5,15H
    ,6H2,(H2,14,20,21)(H,16,1
    7,18,19);
    HMEDEBAJARCKCT-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cc(c(NCc2sccc2)cc1Cl)c3[nH
    ]nnn3; c1cc(sc1)CNc2cc(c(cc2c3[nH]nnn3)S
    (=O)(=O)N)Cl    		 Azosemide;
    2-chloranyl-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide
    24143
    IWF    		 2 C14 H14 Cl N5 O InChI=1S/C14H14ClN5O/c1-1
    6-12-11-13(19-14(15)18-12
    )20(8-17-11)7-9-5-3-4-6-1
    0(9)21-2/h3-6,8H,7H2,1-2H
    3,(H,16,18,19);
    LRWSDRDVQLGOLD-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3OC; CNc1
    nc(Cl)nc2n(Cc3ccccc3OC)cnc12    		 2-chloranyl-9-[(2-methoxyphenyl)methyl]-~{N}-methyl-purin-6-amine
    24144
    IWG
    ZINC000001388232    		 4 C12 H7 Cl N2 O S InChI=1S/C12H7ClN2OS/c13-
    10-5-6-11(16-12-7-14-15-1
    7-12)9-4-2-1-3-8(9)10/h1-
    7H;
    MXBFWTAMROYSLZ-UHFFFAOYSA-N    		 Clc1ccc(Oc2cnns2)c2ccccc21; c1ccc2c(c1)c
    (ccc2Cl)Oc3cnns3; Clc1ccc(Oc2snnc2)c3ccc
    cc13    		 5-[(4-chloronaphthalen-1-yl)oxy]-1,2,3-thiadiazole
    24145
    IWH
    ZINC000058649616    		 8 C15 H16 N2 O2 InChI=1S/C15H16N2O2/c1-10
    -3-4-12(11(2)7-10)8-17-9-
    13(15(16)19)5-6-14(17)18/
    h3-7,9H,8H2,1-2H3,(H2,16,
    19);
    TUJVPUNUHQIBSM-UHFFFAOYSA-N    		 Cc1ccc(c(c1)C)CN2C=C(C=CC2=O)C(=O)N; O=C
    (C1=CN(C(=O)C=C1)Cc2c(cc(cc2)C)C)N; Cc1c
    cc(CN2C=C(C=CC2=O)C(N)=O)c(C)c1    		 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
    24146
    IWI
    ZINC000036220696    		 1 C11 H8 Cl N O2 S InChI=1S/C11H8ClNO2S/c12-
    8-3-1-2-7(4-8)5-10-13-9(6
    -16-10)11(14)15/h1-4,6H,5
    H2,(H,14,15);
    ZBNUTHSDOUCIJZ-UHFFFAOYSA-N    		 OC(=O)c1csc(Cc2cccc(Cl)c2)n1; O=C(O)c1cs
    c(Cc2cc(Cl)ccc2)n1; c1cc(cc(c1)Cl)Cc2nc(
    cs2)C(=O)O    		 2-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
    24147
    IWJ    		 40 C40 H56 O4 InChI=1S/C40H56O4/c1-28(1
    7-13-18-30(3)21-22-36-32(
    5)23-34(41)25-38(36,7)8)1
    5-11-12-16-29(2)19-14-20-
    31(4)37(43)27-40(44)33(6)
    24-35(42)26-39(40,9)10/h1
    1-23,34-36,41-42,44H,6,24
    -27H2,1-5,7-10H3/b12-11+,
    17-13+,19-14+,22-21+,28-1
    5+,29-16+,30-18+,31-20+/t
    34-,35+,36-,40+/m0/s1;
    WOJYJHBMWRNRJG-ITGJSFTBSA-N    		 CC(=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)C[C@@]1
    (O)C(=C)C[C@@H](O)CC1(C)C)\C=C\C=C(C)\C=
    C\[C@H]2C(=C[C@H](O)CC2(C)C)C; CC1=CC(CC
    (C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O)
    CC2(C(=C)CC(CC2(C)C)O)O)C)C)(C)C)O; CC1=
    C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/
    C=C(\C)/C=C/C=C(\C)/C(=O)C[C@]2(C(=C)C[C
    @H](CC2(C)C)O)O)/C)/C)(C)C)O; CC(=CC=CC=
    C(C)C=CC=C(C)C(=O)C[C]1(O)C(=C)C[CH](O)C
    C1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C
    )C)C    		 (3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-1-[(1~{S},4~{S})-2,2-dimethyl-6-methylidene-1,4-bis(oxidanyl)cyclohexyl]-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one;
    Prasinoxanthin
    24148
    IWK    		 4 C18 H21 N9 O3 InChI=1S/C18H21N9O3/c1-24
    -15(12(10-20-24)17(29)25-
    3-2-4-25)16(28)21-13-9-14
    -22-18(23-27(14)11-19-13)
    26-5-7-30-8-6-26/h9-11H,2
    -8H2,1H3,(H,21,28);
    ULXMRVJZCZWQMM-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cc4nc(nn4
    cn3)N5CCOCC5; Cn1ncc(C(=O)N2CCC2)c1C(=O)
    Nc3cc4nc(nn4cn3)N5CCOCC5; O=C(N1CCC1)c1c
    nn(C)c1C(=O)Nc1cc2nc(nn2cn1)N1CCOCC1    		 4-(azetidine-1-carbonyl)-1-methyl-N-[(4S)-2-(morpholin-4-yl)[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
    24149
    IWL    		 6 O35 W11 InChI=1S/18H2O.17O.11W/h1
    8*1H2;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;/q;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;3*+1
    ;6*+2;+3/p-18;
    CUINPWXZLQHQKU-UHFFFAOYSA-A    		 [O][W]1(O[W]2(O1[W]345(O2[W]678(O391[W]2
    (O4)(O6[W]34(O2[W]9269O73[W]3(O4)(O2[W]2
    (O3)(O63[W]1(O5)(O8)(O[W]3(O2)(O9)([O])[
    O])[O])([O])[O])([O])[O])([O])[O])([O])[
    O])[O])[O])([O])([O])[O])[O]; O.O.O.O.O.
    O.O.O.O.O.O.O.O.O.O.O.O.O.[W]O[W]1O[W]23
    (O1)O[W]4O[W]56O[W]78O[W]9(O7)O[W]%10%11
    O[W]%12(O[W]%13(O5)[O]24[W](O%10)([O]9%1
    1%12)[O]68%13)O3    		 W11-O35 cluster
    24150
    IWM    		 2 C14 H12 Cl F2 N5 InChI=1S/C14H12ClF2N5/c1-
    18-12-10-13(21-14(15)20-1
    2)22(7-19-10)6-8-4-2-3-5-
    9(8)11(16)17/h2-5,7,11H,6
    H2,1H3,(H,18,20,21);
    UPDPTTNKFIABQT-UHFFFAOYSA-N    		 CNc1nc(Cl)nc2n(Cc3ccccc3C(F)F)cnc12; CNc
    1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3C(F)F    		 9-[[2-[bis(fluoranyl)methyl]phenyl]methyl]-2-chloranyl-~{N}-methyl-purin-6-amine
    24151
    IWN    		 4 C19 H18 N6 O2 InChI=1S/C19H18N6O2/c1-24
    -17(14(11-20-24)12-27-2)1
    9(26)21-15-8-9-25-16(10-1
    5)22-18(23-25)13-6-4-3-5-
    7-13/h3-11H,12H2,1-2H3,(H
    ,21,26);
    XEUXRKFQXNOHIM-UHFFFAOYSA-N    		 Cn1c(c(cn1)COC)C(=O)Nc2ccn3c(c2)nc(n3)c4
    ccccc4; COCc1cnn(C)c1C(=O)Nc2ccn3nc(nc3c
    2)c4ccccc4; COCc1cnn(C)c1C(=O)Nc1ccn2nc(
    nc2c1)c1ccccc1    		 4-(methoxymethyl)-1-methyl-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    24152
    IWO    		 6 O26 W8 InChI=1S/15H2O.11O.8W/h15
    *1H2;;;;;;;;;;;;;;;;;;;/q
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;2*+1;5*+2;+3/p-15;
    WWOBTXKAMYMDNS-UHFFFAOYSA-A    		 [O][W]12(O[W]34(O15[W]67(O3[W](O4)(O6[W]
    89(O713[W]54(O8)(O2[W]1(O[W]3(O9)(O4)([O
    ])[O])([O])[O])[O])([O])[O])([O])([O])[O
    ])[O])([O])[O])[O]; O.O.O.O.O.O.O.O.O.O.
    O.O.O.O.O.O1[W]O[W]23O[W]45O[W][O]24[W]6
    (O[W]7O[W]18O[W][O]678)(O3)O5    		 W8-O26 cluster
    24153
    IWP
    CHEMBL3809730
    ZINC000113393563    		 1 C17 H11 F2 N5 O2 InChI=1S/C17H11F2N5O2/c18
    -11-4-2-1-3-10(11)9-24-15
    (13-5-6-26-23-13)7-14(22-
    24)16-20-8-12(19)17(25)21
    -16/h1-8H,9H2,(H,20,21,25
    );
    LIVYVCAUBHXIMI-UHFFFAOYSA-N    		 c1ccc(c(c1)Cn2c(cc(n2)c3ncc(c(n3)O)F)c4c
    con4)F; Oc1nc(ncc1F)c2cc(n(Cc3ccccc3F)n2
    )c4ccon4    		 5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-ol
    24154
    IWQ    		 1 C32 H35 N9 O8 InChI=1S/C32H35N9O8/c33-3
    1-40-26-25(29(45)41-31)35
    -16-23(38-26)27(43)36-17-
    24(42)37-22(15-19-9-3-1-4
    -10-19)28(44)39-21(30(46)
    47)13-7-8-14-34-32(48)49-
    18-20-11-5-2-6-12-20/h1-6
    ,9-12,16,21-22H,7-8,13-15
    ,17-18H2,(H,34,48)(H,36,4
    3)(H,37,42)(H,39,44)(H,46
    ,47)(H3,33,38,40,41,45)/t
    21-,22-/m0/s1;
    FVYSJCKPWXGJBU-VXKWHMMOSA-N    		 NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[CH](
    Cc3ccccc3)C(=O)N[CH](CCCCNC(=O)OCc4ccccc
    4)C(O)=O; c1ccc(cc1)C[C@@H](C(=O)N[C@@H]
    (CCCCNC(=O)OCc2ccccc2)C(=O)O)NC(=O)CNC(=
    O)c3cnc4c(n3)N=C(NC4=O)N; NC1=Nc2nc(cnc2
    C(=O)N1)C(=O)NCC(=O)N[C@@H](Cc3ccccc3)C(
    =O)N[C@@H](CCCCNC(=O)OCc4ccccc4)C(O)=O;
    c1ccc(cc1)CC(C(=O)NC(CCCCNC(=O)OCc2ccccc
    2)C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)N=C(NC4
    =O)N    		 (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
    24155
    IWR
    CHEMBL562310
    ZINC000002483738    		 2 C25 H19 N3 O3 InChI=1S/C25H19N3O3/c29-2
    3(27-19-5-1-3-14-4-2-12-2
    6-22(14)19)15-8-10-18(11-
    9-15)28-24(30)20-16-6-7-1
    7(13-16)21(20)25(28)31/h1
    -12,16-17,20-21H,13H2,(H,
    27,29)/t16-,17+,20-,21+;
    ZGSXEXBYLJIOGF-ALFLXDJESA-N    		 O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[CH
    ]5[CH]6C[CH](C=C6)[CH]5C4=O; O=C(Nc1cccc
    2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C
    [C@H](C=C6)[C@@H]5C4=O; c1cc2cccnc2c(c1)
    NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C
    6; O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O)
    C6C4C=CC(C4)C6C5=O; c1cc2cccnc2c(c1)NC(=
    O)c3ccc(cc3)N4C(=O)[C@H]5[C@@H]6C[C@H]([
    C@H]5C4=O)C=C6    		 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide;
    4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0{2,6}]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide
    24156
    IWS    		 4 C10 H7 N3 O InChI=1S/C10H7N3O/c14-10-
    12-8-4-2-1-3-7(8)9-11-5-6
    -13(9)10/h1-6H,(H,12,14);
    LINBAKANHINCIC-UHFFFAOYSA-N    		 O=C1Nc2ccccc2c2nccn21; c1ccc2c(c1)-c3ncc
    n3C(=O)N2; O=C1Nc2ccccc2c3nccn13    		 (4R,10aP)-imidazo[1,2-c]quinazolin-5(6H)-one
    24157
    IWT
    CHEMBL1164316
    ZINC000000395525    		 2 C8 H6 N2 O S InChI=1S/C8H6N2OS/c12-8-1
    0-9-7(11-8)6-4-2-1-3-5-6/
    h1-5H,(H,10,12);
    FOHWXVBZGSVUGO-UHFFFAOYSA-N    		 Sc1oc(nn1)c2ccccc2; c1ccc(cc1)c2nnc(o2)S 5-PHENYL-1,3,4-OXADIAZOLE-2-THIOL
    24158
    IWU
    CHEMBL5206363
    ZINC000019857217    		 8 C5 H3 Br N4 InChI=1S/C5H3BrN4/c6-3-1-
    4-5(7-2-3)9-10-8-4/h1-2H,
    (H,7,8,9,10);
    YKWWQNVTTSHHGH-UHFFFAOYSA-N    		 Brc1cnc2[nH]nnc2c1; c1c(cnc2c1nn[nH]2)Br 6-bromanyl-3H-[1,2,3]triazolo[4,5-b]pyridine
    24159
    IWV    		 2 C15 H12 Cl F3 N6 O InChI=1S/C15H12ClF3N6O/c1
    -20-11-10-12(24-14(16)23-
    11)25(7-21-10)6-8-4-2-3-5
    -9(8)22-13(26)15(17,18)19
    /h2-5,7H,6H2,1H3,(H,22,26
    )(H,20,23,24);
    WVCGKMDKUPIXDQ-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3NC(=O)C(
    F)(F)F; CNc1nc(Cl)nc2n(Cc3ccccc3NC(=O)C(
    F)(F)F)cnc12    		 ~{N}-[2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]-2,2,2-tris(fluoranyl)ethanamide
    24160
    IWW
    CHEMBL4078202    		 2 C14 H12 B2 Cl2 O4 InChI=1S/C14H12B2Cl2O4/c1
    7-13-7-11(15(19)20)5-3-9(
    13)1-2-10-4-6-12(16(21)22
    )8-14(10)18/h1-8,19-22H/b
    2-1+;
    HTUPKLSVPPCVMY-OWOJBTEDSA-N    		 B(c1ccc(c(c1)Cl)/C=C/c2ccc(cc2Cl)B(O)O)(
    O)O; OB(O)c1ccc(/C=C/c2ccc(cc2Cl)B(O)O)c
    (Cl)c1; B(c1ccc(c(c1)Cl)C=Cc2ccc(cc2Cl)B
    (O)O)(O)O; OB(O)c1ccc(C=Cc2ccc(cc2Cl)B(O
    )O)c(Cl)c1; c1(cc(c(cc1)\C=C\c2ccc(cc2Cl
    )B(O)O)Cl)B(O)O    		 [(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
    24161
    IWX
    CHEMBL3828396
    ZINC000145105788    		 3 C18 H19 F N2 O2 InChI=1S/C18H19FN2O2/c19-
    15-4-1-12(2-5-15)14-3-6-1
    6(20)17(11-14)21-18(22)13
    -7-9-23-10-8-13/h1-6,11,1
    3H,7-10,20H2,(H,21,22);
    ZFCDNONWGMYBHA-UHFFFAOYSA-N    		 O=C(Nc2cc(c1ccc(F)cc1)ccc2N)C3CCOCC3; c1
    cc(ccc1c2ccc(c(c2)NC(=O)C3CCOCC3)N)F; Nc
    1ccc(cc1NC(=O)C2CCOCC2)c3ccc(F)cc3    		 N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)oxane-4-carboxamide
    24162
    IWY    		 4 C11 H17 N3 O3 InChI=1S/C11H17N3O3/c1-4-
    6-12-10(15)9-8(7-13-14(9)
    3)11(16)17-5-2/h7H,4-6H2,
    1-3H3,(H,12,15);
    NSQGAEZJPCGGAC-UHFFFAOYSA-N    		 CCCNC(=O)c1n(C)ncc1C(=O)OCC; Cn1ncc(C(=O
    )OCC)c1C(=O)NCCC; CCCNC(=O)c1c(cnn1C)C(=
    O)OCC    		 ethyl 1-methyl-5-(propylcarbamoyl)-1H-pyrazole-4-carboxylate
    24163
    IWZ    		 6 O37 W10 InChI=1S/18H2O.19O.10W/h1
    8*1H2;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;/q;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;3*
    +1;6*+2;+3/p-18;
    XZFCWADLFDSAET-UHFFFAOYSA-A    		 O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[W
    ]O[W]23O[W]4O[W]15O[W]6O[W]78O[W]9(O6)O[
    W]%10(O4)(O5)O[W](O2)(O9)(O[W](O3)(O7)O8
    )O%10; [O][W]12(O3[W]45(O[W]36(O[W]78(O1
    [W]9(O7)(O[W]13(O2[W](O1)(O4)(O[W]12(O5)
    (O[W]4(O6)(O8)(O1[W](O3)(O9)(O2)(O4)[O])
    [O])[O])([O])[O])([O])[O])([O])[O])([O])
    [O])([O])[O])([O])[O])([O])[O]    		 W10-O37 cluster
    24164
    IX0    		 1 C31 H29 F3 N2 O6 S InChI=1S/C31H29F3N2O6S/c1
    -18(2)15-27(39)35-21-7-3-
    20(4-8-21)29-28(19-5-11-2
    3(37)12-6-19)25-16-26(30(
    29)42-25)43(40,41)36(17-3
    1(32,33)34)22-9-13-24(38)
    14-10-22/h3-15,25-26,30,3
    7-38H,16-17H2,1-2H3,(H,35
    ,39)/t25-,26+,30+/m0/s1;
    XKGLKTUFCHWUAF-LUXHBGHRSA-N    		 CC(=CC(=O)Nc1ccc(cc1)C2=C([C@@H]3C[C@H](
    [C@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)
    O)c5ccc(cc5)O)C; CC(=CC(=O)Nc1ccc(cc1)C2
    =C(C3CC(C2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(
    cc4)O)c5ccc(cc5)O)C; CC(C)=CC(=O)Nc1ccc(
    cc1)C2=C([C@@H]3C[C@H]([C@H]2O3)[S](=O)(
    =O)N(CC(F)(F)F)c4ccc(O)cc4)c5ccc(O)cc5;
    CC(C)=CC(=O)Nc1ccc(cc1)C2=C([CH]3C[CH]([
    CH]2O3)[S](=O)(=O)N(CC(F)(F)F)c4ccc(O)cc
    4)c5ccc(O)cc5    		 N-(4-((1S,4S,6R)-3-(4-hydroxyphenyl)-6-(N-(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)sulfamoyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)-3-methylbut-2-enamide
    24165
    IX1
    CHEMBL184444
    DB08001
    ZINC000014954269    		 1 C22 H19 N O8 InChI=1S/C22H19NO8/c1-29-
    22(28)18-16(25)8-3-9-17(1
    8)30-10-4-6-13-5-2-7-14(1
    1-13)20-15(12-24)19(21(26
    )27)23-31-20/h2-9,11,24-2
    5H,10,12H2,1H3,(H,26,27)/
    b6-4+;
    DQSRCEFDWMQCCV-GQCTYLIASA-N    		 COC(=O)c1c(cccc1OCC=Cc2cccc(c2)c3c(c(no3
    )C(=O)O)CO)O; COC(=O)c1c(O)cccc1OC/C=C/c
    2cccc(c2)c3onc(C(O)=O)c3CO; COC(=O)c1c(c
    ccc1OC\C=C\c2cccc(c2)c3c(c(no3)C(=O)O)CO
    )O; COC(=O)c1c(O)cccc1OCC=Cc2cccc(c2)c3o
    nc(C(O)=O)c3CO; O=C(O)c1noc(c1CO)c3cccc(
    /C=C/COc2cccc(O)c2C(=O)OC)c3    		 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID
    24166
    IX2    		 4 C17 H16 Cl N3 O S InChI=1S/C17H16ClN3OS/c1-
    9-7-19-14(10(2)16(9)18)8-
    23-17-20-12-5-11-3-4-22-1
    5(11)6-13(12)21-17/h5-7H,
    3-4,8H2,1-2H3,(H,20,21);
    ODAHTCFMDSLFIH-UHFFFAOYSA-N    		 Cc1c(Cl)c(C)cnc1CSc1nc2cc3OCCc3cc2[NH]1;
    Cc1cnc(CSc2[nH]c3cc4CCOc4cc3n2)c(C)c1Cl
    ; Cc1cnc(c(c1Cl)C)CSc2[nH]c3cc4c(cc3n2)O
    CC4    		 2-{[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-6,7-dihydro-1H-furo[2,3-f]benzimidazole
    24167
    IX3    		 6 O10 W3 InChI=1S/6H2O.4O.3W/h6*1H
    2;;;;;;;/q;;;;;;;;;;3*+2/
    p-6;
    UXRFICXRUMJBHQ-UHFFFAOYSA-H    		 [O][W]12(O[W]3(O1[W](O2)(O3)([O])[O])([O
    ])[O])[O]; O.O.O.O.O.O.O1[W]O[W]2O[W]1O2    		 W3-O10 cluster
    24168
    IX4    		 4 C12 H14 N6 O InChI=1S/C12H14N6O/c1-12(
    17-18-12)5-4-10(19)14-7-9
    -15-8-3-2-6-13-11(8)16-9/
    h2-3,6H,4-5,7H2,1H3,(H,14
    ,19)(H,13,15,16);
    NHWWLVCZMAELEF-UHFFFAOYSA-N    		 CC1(CCC(=O)NCc2[nH]c3cccnc3n2)N=N1; CC1(
    N=N1)CCC(=O)NCc2[nH]c3cccnc3n2    		 ~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide
    24169
    IX5    		 4 C21 H23 N7 O2 InChI=1S/C21H23N7O2/c1-26
    -13-17(15-6-4-3-5-7-15)23
    -18(26)14-30-21-24-19-16(
    12-22-27(19)2)20(25-21)28
    -8-10-29-11-9-28/h3-7,12-
    13H,8-11,14H2,1-2H3;
    YAVBWJKGJBVIKP-UHFFFAOYSA-N    		 Cn1cc(nc1COc2nc(N3CCOCC3)c4cnn(C)c4n2)c5
    ccccc5; Cn1cc(nc1COc2nc3c(cnn3C)c(n2)N4C
    COCC4)c5ccccc5; Cn1cc(nc1COc1nc(N2CCOCC2
    )c2cnn(C)c2n1)c1ccccc1    		 1-methyl-6-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-4-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidine
    24170
    IX6
    ZINC000103546563    		 5 C30 H32 F N3 O6 S InChI=1S/C30H32FN3O6S/c1-
    16(2)14-39-19-10-11-20(21
    (31)12-19)27-28-22(13-30(
    5,6)15-41(28,37)38)33-26-
    23(8-7-9-24(26)35)34(27)2
    9(36)25-17(3)40-18(4)32-2
    5/h7-12,27,33,35H,1,13-15
    H2,2-6H3/t27-/m0/s1;
    NNKOFEVRZHVHLU-MHZLTWQESA-N    		 Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C([C@@H
    ]2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C)
    C)O; Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C(
    C2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C)
    C)O; CC(=C)COc1ccc([C@@H]2N(C(=O)c3nc(C)
    oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)(C
    )C5)c(F)c1; Fc1cc(OCC(=C)/C)ccc1C4C5=C(N
    c2c(O)cccc2N4C(=O)c3nc(oc3C)C)CC(CS5(=O)
    =O)(C)C; CC(=C)COc1ccc([CH]2N(C(=O)c3nc(
    C)oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)
    (C)C5)c(F)c1    		 (11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
    24171
    IX7    		 9 C70 H131 O24 P InChI=1S/C70H131O24P/c1-5
    -8-11-14-17-20-21-22-23-2
    5-28-33-39-44-55(73)87-49
    -53-58(76)60(78)65(83)70(
    91-53)93-67-63(81)61(79)6
    2(80)66(92-69-64(82)59(77
    )57(75)52(46-71)90-69)68(
    67)94-95(84,85)88-48-51(8
    9-56(74)45-40-35-27-19-16
    -13-10-7-3)47-86-54(72)43
    -38-34-30-29-32-37-42-50(
    4)41-36-31-26-24-18-15-12
    -9-6-2/h50-53,57-71,75-83
    H,5-49H2,1-4H3,(H,84,85)/
    t50?,51-,52-,53-,57-,58-,
    59+,60+,61+,62+,63-,64+,6
    5+,66-,67-,68+,69-,70-/m1
    /s1;
    JKZXDYNAHQQSJQ-SDJDXWPFSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H
    ]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([
    C@@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC
    (=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCCC
    CCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3
    )CO)O)O)O)O)O)O)O)O)O; CCCCCCCCCCCCCCCC(
    =O)OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH]
    (O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH
    ]3O)[CH]2O[P](O)(=O)OC[CH](COC(=O)CCCCCC
    CCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)[CH](
    O)[CH](O)[CH]1O; CCCCCCCCCCCCCCCC(=O)OCC
    1C(C(C(C(O1)OC2C(C(C(C(C2OP(=O)(O)OCC(CO
    C(=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCC
    CCCCC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O
    ; CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C
    @@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C
    @H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)
    [C@@H]2O[P](O)(=O)OC[C@@H](COC(=O)CCCCCC
    CCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)[C@@H
    ](O)[C@@H](O)[C@@H]1O    		 [(2~{R})-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] (10~{S})-10-methylhenicosanoate
    24172
    IX8
    CHEMBL490599
    ZINC000040421666    		 4 C26 H28 N4 O2 InChI=1S/C26H28N4O2/c1-17
    (2)20-10-12-21(13-11-20)2
    4-15-28-30-19(4)23(14-27-
    25(24)30)26(31)29-18(3)16
    -32-22-8-6-5-7-9-22/h5-15
    ,17-18H,16H2,1-4H3,(H,29,
    31)/t18-/m1/s1;
    DJSWNINDPRRCLC-GOSISDBHSA-N    		 Cc1c(cnc2n1ncc2c3ccc(cc3)C(C)C)C(=O)NC(C
    )COc4ccccc4; C[C@H](COc1ccccc1)NC(=O)c2c
    nc3n(ncc3c4ccc(cc4)C(C)C)c2C; Cc1c(cnc2n
    1ncc2c3ccc(cc3)C(C)C)C(=O)N[C@H](C)COc4c
    cccc4; C[CH](COc1ccccc1)NC(=O)c2cnc3n(nc
    c3c4ccc(cc4)C(C)C)c2C    		 7-methyl-N-[(2R)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
    24173
    IX9    		 4 C21 H21 N7 O InChI=1S/C21H21N7O/c1-15-
    5-4-6-16(13-15)29-20-18-1
    9(24-14-23-18)25-21(26-20
    )28-11-9-27(10-12-28)17-7
    -2-3-8-22-17/h2-8,13-14H,
    9-12H2,1H3,(H,23,24,25,26
    );
    SEEWMOFUXTUUQX-UHFFFAOYSA-N    		 Cc1cccc(c1)Oc2c3c([nH]cn3)nc(n2)N4CCN(CC
    4)c5ccccn5; Cc1cc(ccc1)Oc1nc(nc2[NH]cnc1
    2)N1CCN(CC1)c1ccccn1; Cc1cccc(Oc2nc(nc3[
    nH]cnc23)N4CCN(CC4)c5ccccn5)c1    		 6-(3-methylphenoxy)-2-[4-(pyridin-2-yl)piperazin-1-yl]-9H-purine
    24174
    IXA
    ZINC000263620396    		 1 C24 H28 N6 O4 InChI=1S/C24H28N6O4/c25-2
    4(26)28-11-5-4-10-27-23(3
    4)19(12-15-6-2-1-3-7-15)3
    0-22(33)16-8-9-18-17(13-1
    6)20(31)14-21(32)29-18/h1
    -3,6-9,13-14,19H,4-5,10-1
    2H2,(H,27,34)(H,30,33)(H4
    ,25,26,28)(H2,29,31,32)/t
    19-/m0/s1;
    DZWHLWITPPCGRM-IBGZPJMESA-N    		 c1ccc(cc1)CC(C(=O)NCCCCN=C(N)N)NC(=O)c2c
    cc3c(c2)C(=CC(=O)N3)O; NC(N)=NCCCCNC(=O)
    [CH](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c
    3c2; O=C(NCCCC/N=C(\N)N)C(NC(=O)c2ccc1c(
    C(O)=CC(=O)N1)c2)Cc3ccccc3; c1ccc(cc1)C[
    C@@H](C(=O)NCCCCN=C(N)N)NC(=O)c2ccc3c(c2
    )C(=CC(=O)N3)O; NC(N)=NCCCCNC(=O)[C@H](C
    c1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2    		 N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
    24175
    IXC    		 1 C41 H38 N8 O3 S InChI=1S/C41H38N8O3S/c1-5
    3-41-46-37(38(47-41)27-16
    -17-43-36(23-27)44-29-12-
    14-31(15-13-29)48-20-18-4
    2-19-21-48)26-7-4-8-30(22
    -26)45-39(51)33-10-5-11-3
    5(50)34(33)25-49-24-28-6-
    2-3-9-32(28)40(49)52/h2-1
    7,22-23,42,50H,18-21,24-2
    5H2,1H3,(H,43,44)(H,45,51
    )(H,46,47);
    DBLFPZMZQSDENE-UHFFFAOYSA-N    		 CSc1[nH]c(c(n1)c2cccc(c2)NC(=O)c3cccc(c3
    CN4Cc5ccccc5C4=O)O)c6ccnc(c6)Nc7ccc(cc7)
    N8CCNCC8; CSc1[nH]c(c2ccnc(Nc3ccc(cc3)N4
    CCNCC4)c2)c(n1)c5cccc(NC(=O)c6cccc(O)c6C
    N7Cc8ccccc8C7=O)c5; CSc1[NH]c(c2ccnc(Nc3
    ccc(cc3)N3CCNCC3)c2)c(n1)c1cc(ccc1)NC(=O
    )c1cccc(O)c1CN1Cc2ccccc2C1=O    		 3-hydroxy-N-{(3P)-3-[(4P)-2-(methylsulfanyl)-5-{2-[4-(piperazin-1-yl)anilino]pyridin-4-yl}-1H-imidazol-4-yl]phenyl}-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide
    24176
    IXD
    ZINC000058639140    		 2 C6 H8 O9 S InChI=1S/C6H8O9S/c7-2-1-3
    (5(8)9)14-6(10)4(2)15-16(
    11,12)13/h1-2,4,6-7,10H,(
    H,8,9)(H,11,12,13)/t2-,4-
    ,6-/m1/s1;
    VJIMUKBSNUBECH-TVAIXVSVSA-N    		 C1=C(OC(C(C1O)OS(=O)(=O)O)O)C(=O)O; C1=C
    (O[C@H]([C@@H]([C@@H]1O)OS(=O)(=O)O)O)C(
    =O)O; O[CH]1OC(=C[CH](O)[CH]1O[S](O)(=O)
    =O)C(O)=O; O[C@@H]1OC(=C[C@@H](O)[C@H]1O
    [S](O)(=O)=O)C(O)=O    		 4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enopyranuronic acid;
    4-deoxy-2-O-sulfo-beta-D-erythro-hex-4-enuronic acid;
    4-deoxy-2-O-sulfo-D-erythro-hex-4-enuronic acid;
    4-deoxy-2-O-sulfo-erythro-hex-4-enuronic acid
    24177
    IXE
    CHEMBL2382336
    ZINC000095921390    		 2 C14 H11 F3 N6 InChI=1S/C14H11F3N6/c1-23
    (6-3-9(15)11(17)10(16)4-6
    )7-2-8-12(18)21-14(19)22-
    13(8)20-5-7/h2-5H,1H3,(H4
    ,18,19,20,21,22);
    RYXUPKGYPPPMSC-UHFFFAOYSA-N    		 Fc1cc(cc(F)c1F)N(c2cc3c(nc2)nc(nc3N)N)C;
    CN(c1cc(c(c(c1)F)F)F)c2cc3c(nc(nc3nc2)N
    )N; CN(c1cnc2nc(N)nc(N)c2c1)c3cc(F)c(F)c
    (F)c3    		 N~6~-methyl-N~6~-(3,4,5-trifluorophenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
    24178
    IXF
    CHEMBL2382332
    ZINC000095921004    		 2 C17 H20 N6 InChI=1S/C17H20N6/c1-10(2
    )11-4-6-12(7-5-11)23(3)13
    -8-14-15(18)21-17(19)22-1
    6(14)20-9-13/h4-10H,1-3H3
    ,(H4,18,19,20,21,22);
    CRSDIJKYSOUKQH-UHFFFAOYSA-N    		 CC(C)c1ccc(cc1)N(C)c2cc3c(nc(nc3nc2)N)N;
    n1cc(cc2c1nc(nc2N)N)N(c3ccc(cc3)C(C)C)C
    ; CC(C)c1ccc(cc1)N(C)c2cnc3nc(N)nc(N)c3c
    2    		 N~6~-methyl-N~6~-[4-(propan-2-yl)phenyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine
    24179
    IXG
    CHEMBL2382326
    ZINC000095921391    		 1 C14 H14 N6 InChI=1S/C14H14N6/c1-20(9
    -5-3-2-4-6-9)10-7-11-12(1
    5)18-14(16)19-13(11)17-8-
    10/h2-8H,1H3,(H4,15,16,17
    ,18,19);
    GPOMGDQKAATFBU-UHFFFAOYSA-N    		 CN(c1ccccc1)c2cnc3nc(N)nc(N)c3c2; n1cc(c
    c2c1nc(nc2N)N)N(c3ccccc3)C; CN(c1ccccc1)
    c2cc3c(nc(nc3nc2)N)N    		 N~6~-methyl-N~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-triamine
    24180
    IXH
    ZINC000016052775    		 1 C29 H31 N7 O2 InChI=1S/C29H31N7O2/c1-17
    -14-35(15-18(2)32-17)22-1
    0-7-21(8-11-22)33-29-31-1
    3-24-26(37)25(27(30)38)16
    -36(28(24)34-29)23-9-6-19
    -4-3-5-20(19)12-23/h6-13,
    16-18,32H,3-5,14-15H2,1-2
    H3,(H2,30,38)(H,31,33,34)
    /t17-,18+;
    AHBSXTVFKVCNCE-HDICACEKSA-N    		 CC1CN(CC(N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C=
    C(C4=O)C(=O)N)c5ccc6c(c5)CCC6; C[C@H]1CN
    (C[C@@H](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5
    ccc6CCCc6c5)c4n3)C(N)=O)cc2; O=C(N)C4=CN
    (c1cc2c(cc1)CCC2)c3nc(ncc3C4=O)Nc5ccc(cc
    5)N6CC(NC(C6)C)C; C[CH]1CN(C[CH](C)N1)c2
    ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3
    )C(N)=O)cc2; C[C@H]1CN(C[C@H](N1)C)c2ccc
    (cc2)Nc3ncc4c(n3)N(C=C(C4=O)C(=O)N)c5ccc
    6c(c5)CCC6    		 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
    24181
    IXI    		 4 C23 H21 N5 O2 InChI=1S/C23H21N5O2/c1-13
    -9-10-14(2)25-20(13)23(30
    )28-17-12-19-18(11-16(17)
    22(29)24-3)26-21(27-19)15
    -7-5-4-6-8-15/h4-12H,1-3H
    3,(H,24,29)(H,26,27)(H,28
    ,30);
    XIXHZOISHHEUGW-UHFFFAOYSA-N    		 CNC(=O)c1cc2[nH]c(nc2cc1NC(=O)c3nc(C)ccc
    3C)c4ccccc4; Cc1ccc(nc1C(=O)Nc2cc3c(cc2C
    (=O)NC)[nH]c(n3)c4ccccc4)C; Cc1ccc(C)nc1
    C(=O)Nc1cc2nc([NH]c2cc1C(=O)NC)c1ccccc1    		 5-[(3,6-dimethylpyridine-2-carbonyl)amino]-N-methyl-2-phenyl-1H-benzimidazole-6-carboxamide
    24182
    IXJ    		 2 C27 H46 N8 O5 InChI=1S/C27H46N8O5/c28-1
    5-7-4-12-20(24(37)32-17-9
    -6-14-22(26(39)40)35-27(3
    0)31)34-25(38)21(13-5-8-1
    6-29)33-23(36)18-19-10-2-
    1-3-11-19/h1-3,10-11,20-2
    2H,4-9,12-18,28-29H2,(H,3
    2,37)(H,33,36)(H,34,38)(H
    ,39,40)(H4,30,31,35)/t20-
    ,21-,22+/m0/s1;
    XTCNOWZXILHRRG-FDFHNCONSA-N    		 NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1cc
    ccc1)C(=O)NCCCC[C@@H](NC(N)=N)C(O)=O; NC
    CCC[CH](NC(=O)[CH](CCCCN)NC(=O)Cc1ccccc1
    )C(=O)NCCCC[CH](NC(N)=N)C(O)=O; [H]/N=C(
    \N)/N[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[
    C@H](CCCCN)NC(=O)Cc1ccccc1)C(=O)O; c1ccc
    (cc1)CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N
    CCCCC(C(=O)O)NC(=N)N    		 (2~{R})-6-[[(2~{S})-6-azanyl-2-[[(2~{S})-6-azanyl-2-(2-phenylethanoylamino)hexanoyl]amino]hexanoyl]amino]-2-carbamimidamido-hexanoic acid
    24183
    IXK    		 1 C20 H17 N10 O8 P InChI=1S/C20H17N10O8P/c21
    -17-15-19(25-5-23-17)29(7
    -27-15)13-1-9(32)12(37-13
    )4-35-39(33,34)38-10-2-14
    (36-11(10)3-31)30-8-28-16
    -18(22)24-6-26-20(16)30/h
    1-2,5-8,31-32H,3-4H2,(H,3
    3,34)(H2,21,23,25)(H2,22,
    24,26);
    XKEWDTWLEZMIAN-UHFFFAOYSA-N    		 Nc1ncnc2n(cnc12)c3oc(CO[P](O)(=O)Oc4cc(o
    c4CO)n5cnc6c(N)ncnc56)c(O)c3; c1c(c(oc1n
    2cnc3c2ncnc3N)COP(=O)(O)Oc4cc(oc4CO)n5cn
    c6c5ncnc6N)O    		 [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)furan-3-yl] [5-(6-aminopurin-9-yl)-3-oxidanyl-furan-2-yl]methyl hydrogen phosphate
    24184
    IXL    		 4 C23 H26 N6 O2 InChI=1S/C23H26N6O2/c1-15
    -6-3-4-7-17(15)19-14-29-1
    1-8-16(12-20(29)26-19)25-
    22(30)21-18(13-24-27(21)2
    )23(31)28-9-5-10-28/h3-4,
    6-7,13-14,16H,5,8-12H2,1-
    2H3,(H,25,30)/t16-/m1/s1;
    UGNUIDFPGQXYSB-MRXNPFEDSA-N    		 Cc1ccccc1c2cn3c(n2)CC(CC3)NC(=O)c4c(cnn4
    C)C(=O)N5CCC5; Cc1ccccc1c2cn3c(n2)C[C@@H
    ](CC3)NC(=O)c4c(cnn4C)C(=O)N5CCC5; O=C(c
    1cnn(C)c1C(=O)NC1Cc2nc(cn2CC1)c1ccccc1C)
    N1CCC1; Cn1ncc(C(=O)N2CCC2)c1C(=O)N[C@@H
    ]3CCn4cc(nc4C3)c5ccccc5C; Cn1ncc(C(=O)N2
    CCC2)c1C(=O)N[CH]3CCn4cc(nc4C3)c5ccccc5C    		 4-(azetidine-1-carbonyl)-1-methyl-N-[(4R,7R)-2-(2-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    24185
    IXM
    CHEMBL216543
    DB02052
    ZINC000100001998    		 5 C16 H11 N3 O2 InChI=1S/C16H11N3O2/c20-1
    6-13(9-5-1-3-7-11(9)18-16
    )15-14(19-21)10-6-2-4-8-1
    2(10)17-15/h1-8,17,21H,(H
    ,18,20)/b15-13-,19-14+;
    HBDSHCUSXQATPO-BGBJRWHRSA-N    		 O=C2C(\c1ccccc1N2)=C4\C(=N\O)\c3ccccc3N4
    ; c1ccc2c(c1)/C(=C/3\C(=N\O)\c4ccccc4N3)
    /C(=O)N2; ON=C1C(Nc2ccccc12)=C3C(=O)Nc4c
    cccc34; O/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4
    ccccc34; c1ccc2c(c1)C(=C3C(=NO)c4ccccc4N
    3)C(=O)N2    		 (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME;
    INDIRUBIN-3'-MONOXIME
    24186
    IXN
    CHEMBL1198807
    ZINC000058519942    		 2 C31 H43 N9 O8 S InChI=1S/C31H43N9O8S/c1-2
    -3-4-5-6-7-8-9-10-11-14-2
    0-17-40(38-36-20)31-34-27
    (32)24-28(35-31)39(19-33-
    24)30-26(43)25(42)23(48-3
    0)18-47-49(45,46)37-29(44
    )21-15-12-13-16-22(21)41/
    h12-13,15-17,19,23,25-26,
    30,41-43H,2-11,14,18H2,1H
    3,(H,37,44)(H2,32,34,35)/
    t23-,25-,26-,30-/m1/s1;
    IZIYHQKZTVZLLO-NYBSAPDNSA-N    		 CCCCCCCCCCCCc1cn(nn1)c2nc(N)c3ncn([CH]4O
    [CH](CO[S](=O)(=O)NC(=O)c5ccccc5O)[CH](O
    )[CH]4O)c3n2; CCCCCCCCCCCCc1cn(nn1)c2nc(
    N)c3ncn([C@@H]4O[C@H](CO[S](=O)(=O)NC(=O
    )c5ccccc5O)[C@@H](O)[C@H]4O)c3n2; CCCCCC
    CCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)C4C(C(C
    (O4)COS(=O)(=O)NC(=O)c5ccccc5O)O)O)N; O=
    C(c1ccccc1O)NS(=O)(=O)OCC5OC(n3cnc2c(nc(
    nc23)n4nnc(c4)CCCCCCCCCCCC)N)C(O)C5O; CC
    CCCCCCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)[C@
    H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(
    =O)c5ccccc5O)O)O)N    		 2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-{[(2-hydroxyphenyl)carbonyl]sulfamoyl}adenosine;
    2-(4-n-dodecyl-1,2,3-triazol-1-yl)-5'-O-[N-(2-hydroxybenzoyl)sulfamoyl]adenosine
    24187
    IXO
    CHEMBL3121473    		 10 C10 H17 N2 O2 InChI=1S/C10H17N2O2/c1-12
    (2,3)7-4-5-8-13-10-6-9-14
    -11-10/h6-9H2,1-3H3/q+1;
    WXXOCGISBCTWPW-UHFFFAOYSA-N    		 C(#CCOC1=NOCC1)C[N+](C)(C)C; C[N+](C)(C)
    CC#CCOC1=NOCC1    		 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium;
    Iperoxo
    24188
    IXP
    CHEMBL1076638
    ZINC000150552059    		 4 C49 H50 Cl N3 O13 InChI=1S/C49H50ClN3O13/c1
    -26-31(32-20-30(59-2)12-1
    3-36(32)53(26)48(57)27-8-
    10-29(50)11-9-27)23-42(55
    )52-17-7-6-16-51-41(54)14
    -15-43(56)66-46-34-22-38-
    37(64-25-65-38)21-33(34)4
    4(45-35(46)24-63-49(45)58
    )28-18-39(60-3)47(62-5)40
    (19-28)61-4/h8-13,18-22,3
    5,44-46H,6-7,14-17,23-25H
    2,1-5H3,(H,51,54)(H,52,55
    )/t35-,44+,45-,46-/m1/s1;
    VWODTBOQFNUCFF-XNSMRCHSSA-N    		 COc1ccc2n(c(C)c(CC(=O)NCCCCNC(=O)CCC(=O)
    O[CH]3[CH]4COC(=O)[CH]4[CH](c5cc(OC)c(OC
    )c(OC)c5)c6cc7OCOc7cc36)c2c1)C(=O)c8ccc(
    Cl)cc8; Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)C
    l)OC)CC(=O)NCCCCNC(=O)CCC(=O)OC4c5cc6c(c
    c5C(C7C4COC7=O)c8cc(c(c(c8)OC)OC)OC)OCO6
    ; Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)C
    C(=O)NCCCCNC(=O)CCC(=O)OC8c5c(cc4OCOc4c5
    )C(c6cc(OC)c(OC)c(OC)c6)C7C(=O)OCC78; Cc
    1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O
    )NCCCCNC(=O)CCC(=O)O[C@@H]4c5cc6c(cc5[C@
    @H]([C@H]7[C@H]4COC7=O)c8cc(c(c(c8)OC)OC
    )OC)OCO6; COc1ccc2n(c(C)c(CC(=O)NCCCCNC(
    =O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@
    @H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)
    c2c1)C(=O)c8ccc(Cl)cc8    		 (5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4-{[4-({[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}amino)butyl]amino}-4-oxobutanoate
    24189
    IXQ    		 2 C19 H17 Cl F N7 O2 S InChI=1S/C19H17ClFN7O2S/c
    1-28(31(2,29)30)19-11(4-3
    -6-23-19)10-24-16-5-7-22-
    17(27-16)18-25-14-8-12(20
    )13(21)9-15(14)26-18/h3-9
    H,10H2,1-2H3,(H,25,26)(H,
    22,24,27);
    SSZBLNIVOGDOJH-UHFFFAOYSA-N    		 CN(c1c(cccn1)CNc2ccnc(n2)c3[nH]c4cc(c(cc
    4n3)F)Cl)S(=O)(=O)C; CN(c1ncccc1CNc2ccnc
    (n2)c3[nH]c4cc(Cl)c(F)cc4n3)[S](C)(=O)=O    		 N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide;
    N-(3-{[2-(5-Chloro-6-fluoro-1H-benzoimidazol-2-yl)-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-N-methyl-methanesulfonamide
    24190
    IXR    		 2 C19 H13 N3 O3 S InChI=1S/C19H13N3O3S/c23-
    16(21-19-20-10-11-26-19)1
    5(12-6-2-1-3-7-12)22-17(2
    4)13-8-4-5-9-14(13)18(22)
    25/h1-11,15H,(H,20,21,23)
    /t15-/m1/s1;
    KTWHIWPHOSEMPP-OAHLLOKOSA-N    		 c1ccc(cc1)C(C(=O)Nc2nccs2)N3C(=O)c4ccccc
    4C3=O; c1ccc(cc1)[C@H](C(=O)Nc2nccs2)N3C
    (=O)c4ccccc4C3=O; O=C(Nc1sccn1)[C@H](N2C
    (=O)c3ccccc3C2=O)c4ccccc4; O=C(Nc1sccn1)
    [CH](N2C(=O)c3ccccc3C2=O)c4ccccc4; O=C(N
    c1nccs1)C(c1ccccc1)N1C(=O)c2ccccc2C1=O    		 (2R)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
    24191
    IXS
    CHEMBL379513
    ZINC000024926684    		 1 C34 H44 F N5 O5 S InChI=1S/C34H44FN5O5S/c1-
    22(2)20-37-32(41)24(4)36-
    21-30(16-25-10-8-7-9-11-2
    5)39-34(43)28-17-27(18-31
    (19-28)40(5)46(6,44)45)33
    (42)38-23(3)26-12-14-29(3
    5)15-13-26/h7-15,17-19,22
    -24,30,36H,16,20-21H2,1-6
    H3,(H,37,41)(H,38,42)(H,3
    9,43)/t23-,24+,30+/m1/s1;
    FZTXBRKPIRTQCY-QEGDFHJFSA-N    		 CC(C)CNC(=O)C(C)NCC(Cc1ccccc1)NC(=O)c2cc
    (cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccc(cc
    3)F; CC(C)CNC(=O)[CH](C)NC[CH](Cc1ccccc1
    )NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccc(F)c
    c3)N(C)[S](C)(=O)=O; CC(C)CNC(=O)[C@H](C
    )NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)
    S(=O)(=O)C)C(=O)N[C@H](C)c3ccc(cc3)F; O=
    S(=O)(N(c1cc(cc(c1)C(=O)NC(c2ccc(F)cc2)C
    )C(=O)NC(Cc3ccccc3)CNC(C(=O)NCC(C)C)C)C)
    C; CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1
    )NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccc(F)
    cc3)N(C)[S](C)(=O)=O    		 N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide
    24192
    IXT
    ZINC000068198217    		 4 C22 H23 Br N4 O4 InChI=1S/C22H23BrN4O4/c1-
    4-31-21(16-6-8-17(9-7-16)
    27-11-5-10-25-27)22(28)26
    -24-14-15-12-18(29-2)20(2
    3)19(13-15)30-3/h5-14,21H
    ,4H2,1-3H3,(H,26,28)/b24-
    14+/t21-/m0/s1;
    BZLLDUWCQPWMTL-GQBLCDNYSA-N    		 CCO[CH](C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c2
    ccc(cc2)n3cccn3; CCO[C@H](C(=O)N\N=C\c1c
    c(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3; CCO
    C(c1ccc(cc1)n2cccn2)C(=O)NN=Cc3cc(c(c(c3
    )OC)Br)OC; CCO[C@@H](c1ccc(cc1)n2cccn2)C
    (=O)N/N=C/c3cc(c(c(c3)OC)Br)OC; COc1cc(c
    c(OC)c1Br)/C=N/NC(=O)C(OCC)c1ccc(cc1)n1c
    ccn1    		 (2S)-N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-ethoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide
    24193
    IXU    		 2 C21 H44 N8 O3 InChI=1S/C21H44N8O3/c1-2-
    18(30)28-17(11-5-7-13-23)
    20(32)29-16(10-4-6-12-22)
    19(31)26-14-8-3-9-15-27-2
    1(24)25/h16-17H,2-15,22-2
    3H2,1H3,(H,26,31)(H,28,30
    )(H,29,32)(H4,24,25,27)/t
    16-,17-/m0/s1;
    SINLQTCMIZAAEG-IRXDYDNUSA-N    		 CCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCC
    CNC(=N)N; [H]/N=C(\N)/NCCCCCNC(=O)[C@H](
    CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC; CCC(=O
    )N[CH](CCCCN)C(=O)N[CH](CCCCN)C(=O)NCCCC
    CNC(N)=N; CCC(=O)N[C@@H](CCCCN)C(=O)N[C@
    @H](CCCCN)C(=O)NCCCCCNC(N)=N    		 (2~{S})-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-(5-carbamimidamidopentylamino)-1-oxidanylidene-hexan-2-yl]-2-(propanoylamino)hexanamide
    24194
    IXV
    ZINC000263620305    		 1 C27 H25 N3 O2 S InChI=1S/C27H25N3O2S/c31-
    24(16-17-28-22-14-8-3-9-1
    5-22)30-27-25(23(19-33-27
    )21-12-6-2-7-13-21)26(32)
    29-18-20-10-4-1-5-11-20/h
    1-15,19,28H,16-18H2,(H,29
    ,32)(H,30,31);
    CDYLPAHZUJIEAN-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2c(csc2NC(=O)CCNc3cccc
    c3)c4ccccc4; O=C(Nc2scc(c1ccccc1)c2C(=O)
    NCc3ccccc3)CCNc4ccccc4; O=C(CCNc1ccccc1)
    Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4    		 N-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-3-carboxamide
    24195
    IXW
    ZINC000002581374    		 2 C6 H10 O3 InChI=1S/C6H10O3/c1-2-8-6
    (7)3-5-4-9-5/h5H,2-4H2,1H
    3/t5-/m0/s1;
    WHUSTVAXKRFVPD-YFKPBYRVSA-N    		 CCOC(=O)C[C@H]1CO1; CCOC(=O)C[CH]1CO1; C
    COC(=O)CC1CO1; O=C(OCC)CC1OC1    		 ethyl (2S)-oxiran-2-ylacetate
    24196
    IXX
    CHEMBL11
    DB00458
    ZINC000000020245    		 5 C19 H24 N2 InChI=1S/C19H24N2/c1-20(2
    )14-7-15-21-18-10-5-3-8-1
    6(18)12-13-17-9-4-6-11-19
    (17)21/h3-6,8-11H,7,12-15
    H2,1-2H3;
    BCGWQEUPMDMJNV-UHFFFAOYSA-N    		 CN(C)CCCN1c2ccccc2CCc3c1cccc3; c1cc3c(cc
    1)CCc2c(cccc2)N3CCCN(C)C; CN(C)CCCN1c2cc
    ccc2CCc3ccccc13    		 3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE;
    5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine;
    10,11-Dehydroimipramine;
    Depramine
    24197
    IXY
    ZINC000263621213    		 1 C28 H30 N4 O2 S InChI=1S/C28H30N4O2S/c33-
    25(18-29-15-14-20-17-30-2
    3-12-6-4-10-21(20)23)32-2
    8-26(22-11-5-7-13-24(22)3
    5-28)27(34)31-16-19-8-2-1
    -3-9-19/h1-4,6,8-10,12,17
    ,29-30H,5,7,11,13-16,18H2
    ,(H,31,34)(H,32,33);
    XGJXJNNCXIECFE-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CNCCc4c[
    nH]c5c4cccc5)CCCC3; O=C(c1c4c(sc1NC(=O)C
    NCCc3c2ccccc2nc3)CCCC4)NCc5ccccc5; O=C(C
    NCCc1c[nH]c2ccccc12)Nc3sc4CCCCc4c3C(=O)N
    Cc5ccccc5    		 N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    24198
    IXZ
    ZINC000263620402    		 1 C27 H25 N3 O2 S InChI=1S/C27H25N3O2S/c31-
    24(18-28-16-20-10-4-1-5-1
    1-20)30-27-25(23(19-33-27
    )22-14-8-3-9-15-22)26(32)
    29-17-21-12-6-2-7-13-21/h
    1-15,19,28H,16-18H2,(H,29
    ,32)(H,30,31);
    FATCVHYQVCDDIO-UHFFFAOYSA-N    		 O=C(CNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)N
    Cc4ccccc4; O=C(Nc2scc(c1ccccc1)c2C(=O)NC
    c3ccccc3)CNCc4ccccc4; c1ccc(cc1)CNCC(=O)
    Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4    		 N-benzyl-2-[(N-benzylglycyl)amino]-4-phenylthiophene-3-carboxamide
    24199
    IY0    		 2 C9 H10 N3 O8 P InChI=1S/C9H10N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,13-14H,3H2,(H2,1
    0,11,15)(H2,16,17,18);
    KCVPKYRTVHKUFJ-UHFFFAOYSA-N    		 NC1=NC(=O)N(C=C1)c2oc(CO[P](O)(O)=O)c(O)
    c2O; C1=CN(C(=O)N=C1N)c2c(c(c(o2)COP(=O)
    (O)O)O)O    		 [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)furan-2-yl]methyl dihydrogen phosphate
    24200
    IY1
    CHEMBL4225010
    ZINC000000210161    		 2 C19 H12 N4 O3 InChI=1S/C19H12N4O3/c1-21
    -16-5-3-2-4-15(16)18-17(2
    1)10-12(11-20)19(24)22(18
    )13-6-8-14(9-7-13)23(25)2
    6/h2-10H,1H3;
    TZEXGCXFOXXFKH-UHFFFAOYSA-N    		 Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+]
    (=O)[O-])C#N; Cn1c2ccccc2c3N(C(=O)C(=Cc1
    3)C#N)c4ccc(cc4)[N+]([O-])=O; N#CC=2C(=O
    )N(c1ccc(cc1)[N+](=O)[O-])c3c(C=2)n(C)c4
    c3cccc4    		 5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile;
    Indopy-1
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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