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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    1401 172
    CHEMBL126589
    DB03729
    ZINC000005117282    		 3 C7 H7 N3 O InChI=1S/C7H7N3O/c8-7-9-5
    -2-1-4(11)3-6(5)10-7/h1-3
    ,11H,(H3,8,9,10);
    FNSYWIPPPFVBAV-UHFFFAOYSA-N    		 Oc2ccc1c(nc(n1)N)c2; Nc1[nH]c2ccc(O)cc2n
    1; c1cc2c(cc1O)nc([nH]2)N    		 2-AMINO-5-HYDROXY-BENZIMIDAZOLE
    1402 173
    CHEMBL950
    DB02279
    ZINC000001529359    		 14 C8 H6 O3 InChI=1S/C8H6O3/c9-7(8(10
    )11)6-4-2-1-3-5-6/h1-5H,(
    H,10,11);
    FAQJJMHZNSSFSM-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)C(=O)O; OC(=O)C(=O)c1cccc
    c1; O=C(C(=O)O)c1ccccc1    		 BENZOYL-FORMIC ACID;
    OXO(PHENYL)ACETIC ACID
    1403 174
    CHEMBL618
    DB03728
    ZINC000000156865    		 3 C7 H5 Cl O2 InChI=1S/C7H5ClO2/c8-6-3-
    1-5(2-4-6)7(9)10/h1-4H,(H
    ,9,10);
    XRHGYUZYPHTUJZ-UHFFFAOYSA-N    		 OC(=O)c1ccc(Cl)cc1; O=C(O)c1ccc(Cl)cc1;
    c1cc(ccc1C(=O)O)Cl    		 4-CHLORO-BENZOIC ACID
    1404 175
    DB03094
    ZINC000022921366    		 0 C8 H16 N4 O3 InChI=1S/C8H16N4O3/c1-4(1
    0)7-11-5(2-9)8(15)12(7)3-
    6(13)14/h4-5,7,11H,2-3,9-
    10H2,1H3,(H,13,14)/t4-,5-
    ,7-/m0/s1;
    MOTCYKZNVUEYFO-VPLCAKHXSA-N    		 CC(C1NC(C(=O)N1CC(=O)O)CN)N; O=C1N(CC(=O
    )O)C(NC1CN)C(N)C; C[C@@H](C1NC(C(=O)N1CC
    (=O)O)CN)N; C[C@H](N)[C@H]1N[C@@H](CN)C(
    =O)N1CC(O)=O; C[CH](N)[CH]1N[CH](CN)C(=O
    )N1CC(O)=O    		 3,5-DIHYDRO-5-METHYLIDENE-4H-IMIDAZOL-4-ON
    1405 176
    CHEMBL103581
    ZINC000052955673    		 1 C27 H27 Cl2 N3 O2 InChI=1S/C27H27Cl2N3O2/c2
    8-21-13-14-22(29)20(16-21
    )17-31-26(33)23-12-7-15-3
    2(23)27(34)25(30)24(18-8-
    3-1-4-9-18)19-10-5-2-6-11
    -19/h1-6,8-11,13-14,16,23
    -25H,7,12,15,17,30H2,(H,3
    1,33)/t23-,25+/m0/s1;
    VTUWWZYFAXSACB-UKILVPOCSA-N    		 c1ccc(cc1)C(c2ccccc2)[C@H](C(=O)N3CCC[C@
    H]3C(=O)NCc4cc(ccc4Cl)Cl)N; N[C@H](C(c1c
    cccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4
    cc(Cl)ccc4Cl; O=C(NCc1cc(Cl)ccc1Cl)C4N(C
    (=O)C(N)C(c2ccccc2)c3ccccc3)CCC4; c1ccc(
    cc1)C(c2ccccc2)C(C(=O)N3CCCC3C(=O)NCc4cc
    (ccc4Cl)Cl)N; N[CH](C(c1ccccc1)c2ccccc2)
    C(=O)N3CCC[CH]3C(=O)NCc4cc(Cl)ccc4Cl    		 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3-CARBOXYLIC ACID 2,5-DICHLORO-BENZYLAMIDE
    1406 177
    CHEMBL42039
    DB06869
    ZINC000003831796    		 1 C24 H35 Cl N4 O4 InChI=1S/C24H35ClN4O4/c1-
    2-27-21(30)15-33-20-11-10
    -18(25)13-17(20)14-28-23(
    31)19-9-6-12-29(19)24(32)
    22(26)16-7-4-3-5-8-16/h10
    -11,13,16,19,22H,2-9,12,1
    4-15,26H2,1H3,(H,27,30)(H
    ,28,31)/t19-,22+/m0/s1;
    BMHVHOJXEQTIEA-SIKLNZKXSA-N    		 CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C
    (=O)[CH](N)C3CCCCC3; CCNC(=O)COc1ccc(cc1
    CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C3CCCCC3)
    N)Cl; CCNC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H
    ]2CCCN2C(=O)[C@H](N)C3CCCCC3; CCNC(=O)CO
    c1ccc(cc1CNC(=O)C2CCCN2C(=O)C(C3CCCCC3)N
    )Cl; O=C(NCc1cc(Cl)ccc1OCC(=O)NCC)C3N(C(
    =O)C(N)C2CCCCC2)CCC3    		 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE
    1407 178
    DB02881
    ZINC000005963381    		 2 C18 H22 O2 S InChI=1S/C18H22O2S/c1-11(
    2)15-9-13(5-7-17(15)19)21
    -14-6-8-18(20)16(10-14)12
    (3)4/h5-12,19-20H,1-4H3;
    NEMLLZAROZVCCE-UHFFFAOYSA-N    		 CC(C)c1cc(Sc2ccc(O)c(c2)C(C)C)ccc1O; S(c
    1ccc(O)c(c1)C(C)C)c2cc(c(O)cc2)C(C)C; CC
    (C)c1cc(ccc1O)Sc2ccc(c(c2)C(C)C)O    		 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL
    1408 179
    CHEMBL1229682
    ZINC000039107492    		 1 C18 H20 N2 O7 InChI=1S/C18H20N2O7/c21-8
    -12-13(22)14(23)15(24)18(
    27-12)20-17(26)16(25)19-1
    1-6-5-9-3-1-2-4-10(9)7-11
    /h1-7,12-15,18,21-24H,8H2
    ,(H,19,25)(H,20,26)/t12-,
    13-,14+,15-,18-/m1/s1;
    WDRIXCWRSIXUDT-VPKNTQAGSA-N    		 c1ccc2cc(ccc2c1)NC(=O)C(=O)NC3C(C(C(C(O3
    )CO)O)O)O; c1ccc2cc(ccc2c1)NC(=O)C(=O)N[
    C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O
    )O; OC[CH]1O[CH](NC(=O)C(=O)Nc2ccc3ccccc
    3c2)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@H
    ](NC(=O)C(=O)Nc2ccc3ccccc3c2)[C@H](O)[C@
    @H](O)[C@@H]1O; O=C(NC1OC(C(O)C(O)C1O)CO
    )C(=O)Nc3cc2ccccc2cc3    		 N-[(naphthalen-2-ylamino)(oxo)acetyl]-beta-D-glucopyranosylamine
    1409 17A
    ZINC000016052382    		 3 C26 H31 N2 O6 P S InChI=1S/C26H31N2O6PS/c1-
    18(2)25(35(31,32)17-24(26
    (29)30)22-10-6-7-19(15-22
    )16-27)28-36(33,34)23-13-
    11-21(12-14-23)20-8-4-3-5
    -9-20/h3-15,18,24-25,28H,
    16-17,27H2,1-2H3,(H,29,30
    )(H,31,32)/t24-,25+/m0/s1;
    KEOUUUFVAPIYKJ-LOSJGSFVSA-N    		 CC(C)C(NS(=O)(=O)c1ccc(cc1)c2ccccc2)P(=O
    )(CC(c3cccc(c3)CN)C(=O)O)O; CC(C)[C@H](N
    [S](=O)(=O)c1ccc(cc1)c2ccccc2)[P@@](O)(=
    O)C[C@H](C(O)=O)c3cccc(CN)c3; O=S(=O)(c2
    ccc(c1ccccc1)cc2)NC(C(C)C)P(=O)(O)CC(c3c
    ccc(c3)CN)C(=O)O; CC(C)[C@H](NS(=O)(=O)c
    1ccc(cc1)c2ccccc2)[P@@](=O)(C[C@@H](c3cc
    cc(c3)CN)C(=O)O)O; CC(C)[CH](N[S](=O)(=O
    )c1ccc(cc1)c2ccccc2)[P](O)(=O)C[CH](C(O)
    =O)c3cccc(CN)c3    		 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-{(1R)-1-[(BIPHENYL-4-YLSULFONYL)AMINO]-2-METHYLPROPYL}(HYDROXY)PHOSPHORYL]PROPANOIC ACID
    1410 17B
    CHEMBL1213438
    ZINC000016052636    		 2 C10 H21 N3 O4 InChI=1S/C10H21N3O4/c11-3
    -1-2-4-12-10-9(17)8(16)7(
    15)6(5-14)13-10/h6-9,14-1
    7H,1-5,11H2,(H,12,13)/t6-
    ,7-,8+,9+/m1/s1;
    ZLLQXILWWIGNJJ-HXFLIBJXSA-N    		 C(CC/N=C\1/[C@H]([C@H]([C@@H]([C@H](N1)C
    O)O)O)O)CN; OC1C(O)C(O)C(=N/CCCCN)/NC1CO
    ; NCCCCN=C1N[C@H](CO)[C@@H](O)[C@H](O)[C
    @@H]1O; NCCCCN=C1N[CH](CO)[CH](O)[CH](O)
    [CH]1O; C(CCN=C1C(C(C(C(N1)CO)O)O)O)CN    		 (2Z,3R,4S,5R,6R)-2-[(4-aminobutyl)imino]-6-(hydroxymethyl)piperidine-3,4,5-triol
    1411 17C
    CHEMBL1526652
    ZINC000000154566    		 9 C14 H11 N O4 InChI=1S/C14H11NO4/c16-13
    (17)9-5-1-3-7-11(9)15-12-
    8-4-2-6-10(12)14(18)19/h1
    -8,15H,(H,16,17)(H,18,19);
    ZFRNOTZQUGWMQN-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)Nc2ccccc2C(=O)O; OC(=O
    )c1ccccc1Nc2ccccc2C(O)=O; O=C(O)c2c(Nc1c
    cccc1C(=O)O)cccc2    		 2,2'-iminodibenzoic acid
    1412 17D
    CHEMBL1879588
    ZINC000000404457    		 6 C14 H12 O2 InChI=1S/C14H12O2/c15-14(
    16)13-9-5-4-8-12(13)10-11
    -6-2-1-3-7-11/h1-9H,10H2,
    (H,15,16);
    FESDHLLVLYZNFY-UHFFFAOYSA-N    		 OC(=O)c1ccccc1Cc2ccccc2; O=C(O)c1ccccc1C
    c2ccccc2; c1ccc(cc1)Cc2ccccc2C(=O)O    		 2-benzylbenzoic acid
    1413 17E
    ZINC000000394712    		 6 C5 H7 N3 O InChI=1S/C5H7N3O/c1-3-2-7
    -5(9)8-4(3)6/h2H,1H3,(H3,
    6,7,8,9);
    LRSASMSXMSNRBT-UHFFFAOYSA-N    		 O=C1N=C(N)C(=CN1)C; CC1=CNC(=O)N=C1N 5-methylcytosine;
    4-amino-5-methylpyrimidin-2(1H)-one
    1414 17F
    CHEMBL4165044
    DB18573
    ZINC000085588324    		 39 C42 H78 N O10 P InChI=1S/C42H78NO10P/c1-3
    -5-7-9-11-13-15-17-19-21-
    23-25-27-29-31-33-40(44)5
    0-35-38(36-51-54(48,49)52
    -37-39(43)42(46)47)53-41(
    45)34-32-30-28-26-24-22-2
    0-18-16-14-12-10-8-6-4-2/
    h17-20,38-39H,3-16,21-37,
    43H2,1-2H3,(H,46,47)(H,48
    ,49)/b19-17-,20-18-/t38-,
    39+/m1/s1;
    WTBFLCSPLLEDEM-JIDRGYQWSA-N    		 CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O
    )(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/
    CCCCCCCC; O=C(OC(COP(=O)(OCC(C(=O)O)N)O)
    COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/
    CCCCCCCC; CCCCCCCCC=CCCCCCCCC(=O)OC[CH](
    CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCC
    CC=CCCCCCCCC; CCCCCCCC/C=C\CCCCCCCC(=O)O
    C[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)O
    C(=O)CCCCCCC/C=C\CCCCCCCC; CCCCCCCCC=CCC
    CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(
    =O)CCCCCCCC=CCCCCCCCC    		 O-[(S)-({(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl}oxy)(hydroxy)phosphoryl]-L-serine;
    1,2-Dioleoyl-sn-glycero-3-phospho-L-serine
    1415 17G
    CHEMBL1765602
    ZINC000071318831    		 3 C24 H15 F3 N4 O InChI=1S/C24H15F3N4O/c25-
    24(26,27)17-2-1-3-18(11-1
    7)31-22(32)9-6-16-13-29-2
    0-7-4-14(10-19(20)23(16)3
    1)15-5-8-21(28)30-12-15/h
    1-13H,(H2,28,30);
    GUXXEUUYCAYESJ-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1)N5C(=O)C=Cc4cnc3ccc(c2
    ccc(nc2)N)cc3c45; Nc1ccc(cn1)c2ccc3ncc4C
    =CC(=O)N(c5cccc(c5)C(F)(F)F)c4c3c2; c1cc
    (cc(c1)N2c3c4cc(ccc4ncc3C=CC2=O)c5ccc(nc
    5)N)C(F)(F)F    		 9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one
    1416 17H
    CHEMBL1229684
    DB06870
    ZINC000012496366    		 1 C21 H28 O2 InChI=1S/C21H28O2/c1-3-20
    -11-9-17-16-8-6-15(22)13-
    14(16)5-7-18(17)19(20)10-
    12-21(20,23)4-2/h9,11,13,
    18-19,23H,3-8,10,12H2,1-2
    H3/t18-,19+,20+,21+/m1/s1;
    OXHNQTSIKGHVBH-ANULTFPQSA-N    		 CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4
    =C3C=C[C@]12CC; CC[C@@]1(CC[C@@H]2[C@@]1
    (C=CC3=C4CCC(=O)C=C4CC[C@@H]23)CC)O; CCC
    1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)CC)O;
    CC[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3C
    =C[C]12CC; O=C4C=C3C(=C2C=CC1(C(CCC1(O)C
    C)C2CC3)CC)CC4    		 17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-3-ONE
    1417 17I
    CHEMBL5086953    		 4 C13 H20 N4 O InChI=1S/C13H20N4O/c1-4-9
    -7-6-8-10(5-2)11(9)16-13(
    18)17-12(14)15-3/h6-8H,4-
    5H2,1-3H3,(H4,14,15,16,17
    ,18);
    IFRGRUBTWVGYDT-UHFFFAOYSA-N    		 [H]/N=C(\NC)/NC(=O)Nc1c(cccc1CC)CC; CCc1
    cccc(CC)c1NC(=O)NC(=N)NC; O=C(Nc1c(cccc1
    CC)CC)NC(=N)NC; CCc1cccc(c1NC(=O)NC(=N)N
    C)CC    		 N-(2,6-diethylphenyl)-N'-(N-methylcarbamimidoyl)urea
    1418 17J
    CHEMBL513553
    ZINC000035791852    		 2 C18 H18 N6 O S InChI=1S/C18H18N6OS/c25-1
    7(20-15-7-4-8-19-13-15)23
    -9-11-24(12-10-23)18-21-1
    6(22-26-18)14-5-2-1-3-6-1
    4/h1-8,13H,9-12H2,(H,20,2
    5);
    RCAFZHFLIBYWGO-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc(sn2)N3CCN(CC3)C(=O)Nc4ccc
    nc4; O=C(Nc1cccnc1)N2CCN(CC2)c3snc(n3)c4
    ccccc4; O=C(Nc1cccnc1)N4CCN(c2nc(ns2)c3c
    cccc3)CC4    		 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
    1419 17K
    ZINC000095920553    		 1 C22 H22 N2 O7 S InChI=1S/C22H22N2O7S/c1-2
    2(32(29)30,14-31-18(26)11
    -15-7-3-2-4-8-15)19(21(27
    )28)23-20-16(13-25)12-17-
    9-5-6-10-24(17)20/h2-10,1
    2-13,19,23H,11,14H2,1H3,(
    H,27,28)(H,29,30)/t19-,22
    -/m0/s1;
    WQTYZCOJEVFYJF-UGKGYDQZSA-N    		 C[C@](COC(=O)Cc1ccccc1)([C@H](C(=O)O)Nc2
    c(cc3n2cccc3)C=O)S(=O)O; O=C(O)C(Nc2c(cc
    1ccccn12)C=O)C(S(=O)O)(C)COC(=O)Cc3ccccc
    3; C[C](COC(=O)Cc1ccccc1)([CH](Nc2n3cccc
    c3cc2C=O)C(O)=O)[S](O)=O; CC(COC(=O)Cc1c
    cccc1)(C(C(=O)O)Nc2c(cc3n2cccc3)C=O)S(=O
    )O; C[C@](COC(=O)Cc1ccccc1)([C@@H](Nc2n3
    ccccc3cc2C=O)C(O)=O)[S](O)=O    		 (3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine;
    penam sulfone SA1-204, open form
    1420 17L
    CHEMBL1945215
    ZINC000101468112    		 1 C30 H27 N O8 InChI=1S/C30H27NO8/c1-5-3
    8-18-10-16-8-6-7-9-19(16)
    17(11-18)14-31-29(36)25-2
    2(37-4)12-21(34)26-27(25)
    39-23-13-20(33)24(15(2)32
    )28(35)30(23,26)3/h6-13,3
    3-34H,5,14H2,1-4H3,(H,31,
    36)/t30-/m1/s1;
    YMVHWNQNRJLTTN-SSEXGKCCSA-N    		 CCOc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C
    (C(C)=O)C(=O)[C]34C)O)c5ccccc5c1; CCOc1c
    c2ccccc2c(c1)CNC(=O)c3c(cc(c4c3OC5=CC(=C
    (C(=O)[C@@]45C)C(=O)C)O)O)OC; CCOc1cc(CN
    C(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(
    =O)[C@@]34C)O)c5ccccc5c1; CCOc1cc2ccccc2
    c(c1)CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)C4
    5C)C(=O)C)O)O)OC; O=C(NCc2c1ccccc1cc(OCC
    )c2)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)
    C)C(=O)C    		 (9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
    1421 17M
    DB06871
    ZINC000005048688    		 2 C19 H22 O2 InChI=1S/C19H22O2/c1-18-9
    -7-15-14-6-4-13(20)11-12(
    14)3-5-16(15)17(18)8-10-1
    9(18,2)21/h3-6,11,17,20-2
    1H,7-10H2,1-2H3/t17-,18-,
    19+/m0/s1;
    FQMQOMRDADWGJJ-GBESFXJTSA-N    		 CC12CCc3c4ccc(cc4ccc3C1CCC2(C)O)O; C[C]1
    (O)CC[CH]2c3ccc4cc(O)ccc4c3CC[C]12C; C[C
    @@]1(O)CC[C@H]2c3ccc4cc(O)ccc4c3CC[C@]12
    C; Oc2ccc1c3c(ccc1c2)C4CCC(O)(C4(CC3)C)C
    ; C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CC[C@@]
    2(C)O)O    		 17-METHYL-17-ALPHA-DIHYDROEQUILENIN
    1422 17N
    CHEMBL1087295
    ZINC000049049007    		 3 C18 H12 O7 InChI=1S/C18H12O7/c1-23-1
    2-4-2-3-8-9(12)5-10(17(19
    )20)14-11(18(21)22)6-13-1
    6(15(8)14)25-7-24-13/h2-6
    H,7H2,1H3,(H,19,20)(H,21,
    22);
    KTEBZKXXNMHJFH-UHFFFAOYSA-N    		 COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O
    )=O; O=C(O)c3c1c(cc4c(c1c2OCOc2c3)cccc4O
    C)C(=O)O; COc1cccc2c1cc(c3c2c4c(cc3C(=O)
    O)OCO4)C(=O)O    		 8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid
    1423 17O
    ZINC000103521504    		 1 C12 H11 N3 O3 S2 InChI=1S/C12H11N3O3S2/c16
    -3-7-2-13-10(12(17)18)5-2
    0-11(7)9-1-8-4-19-6-15(8)
    14-9/h1-3,5,11,13H,4,6H2,
    (H,17,18)/t11-/m1/s1;
    BBUNPRSRYKGFTQ-LLVKDONJSA-N    		 c1c2n(nc1C3C(=CNC(=CS3)C(=O)O)C=O)CSC2;
    OC(=O)C1=CS[CH](C(=CN1)C=O)c2cc3CSCn3n2;
    O=C(O)C3=CSC(c1nn2c(c1)CSC2)C(=CN3)C=O;
    OC(=O)C1=CS[C@H](C(=CN1)C=O)c2cc3CSCn3n
    2    		 (7R)-6-formyl-7-(4H-pyrazolo[1,5-c][1,3]thiazol-2-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
    1424 17P
    ZINC000095921282    		 1 C22 H24 N6 O InChI=1S/C22H24N6O/c1-28-
    12-14(10-25-28)13-7-8-16-
    18(9-13)27-20-17(21(23)29
    )11-24-22(19(16)20)26-15-
    5-3-2-4-6-15/h7-12,15,27H
    ,2-6H2,1H3,(H2,23,29)(H,2
    4,26);
    NSYNFVRSQTTZAL-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc3c([nH]c4c(cnc(NC5CCCCC5)
    c34)C(N)=O)c2; Cn1cc(cn1)c2ccc3c(c2)[nH]
    c4c3c(ncc4C(=O)N)NC5CCCCC5; O=C(N)c4cnc(
    NC1CCCCC1)c5c3c(cc(c2cn(nc2)C)cc3)nc45    		 1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
    1425 17Q
    ZINC000098207926    		 2 C19 H39 N O InChI=1S/C19H39NO/c1-20(2
    )17-13-10-14-18-21-19-15-
    11-8-6-4-3-5-7-9-12-16-19
    /h19H,3-18H2,1-2H3;
    IWMFMRACOCTPPO-UHFFFAOYSA-N    		 CN(C)CCCCCOC1CCCCCCCCCCC1; O(CCCCCN(C)C)
    C1CCCCCCCCCCC1    		 1.7.6 5-cyclododecyloxy-N,N-dimethyl-pentan-1-amine
    1426 17R
    CHEMBL518303
    ZINC000039290216    		 4 C20 H19 F4 N5 O2 S InChI=1S/C20H19F4N5O2S/c1
    -14-11-27(19-6-5-15(21)9-
    18(19)20(22,23)24)7-8-29(
    14)32(30,31)17-4-2-3-16(1
    0-17)28-13-25-12-26-28/h2
    -6,9-10,12-14H,7-8,11H2,1
    H3/t14-/m1/s1;
    ALJLAOVBUJZEDK-CQSZACIVSA-N    		 C[CH]1CN(CCN1[S](=O)(=O)c2cccc(c2)n3cncn
    3)c4ccc(F)cc4C(F)(F)F; C[C@@H]1C[N@](CC[
    N@@]1S(=O)(=O)c2cccc(c2)n3cncn3)c4ccc(cc
    4C(F)(F)F)F; CC1CN(CCN1S(=O)(=O)c2cccc(c
    2)n3cncn3)c4ccc(cc4C(F)(F)F)F; C[C@@H]1C
    N(CCN1[S](=O)(=O)c2cccc(c2)n3cncn3)c4ccc
    (F)cc4C(F)(F)F; FC(F)(F)c1cc(F)ccc1N2CC(
    N(CC2)S(=O)(=O)c4cccc(n3ncnc3)c4)C    		 (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine;
    (R)-1-(3-(1H-1,2,4-triazol-1-yl)phenylsulfonyl)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine
    1427 17S
    ZINC000058633545    		 2 C15 H21 N3 O6 S InChI=1S/C15H21N3O6S/c1-2
    3-9-4-2-8(3-5-9)6-16-18-1
    5(25)17-14-13(22)12(21)11
    (20)10(7-19)24-14/h2-6,10
    -14,19-22H,7H2,1H3,(H2,17
    ,18,25)/b16-6+/t10-,11-,1
    2+,13-,14-/m1/s1;
    GYJJQSIJOBTFIF-VSZQLFBDSA-N    		 COc1ccc(cc1)/C=N/NC(=S)N[C@H]2[C@@H]([C@
    H]([C@@H]([C@H](O2)CO)O)O)O; COc1ccc(cc1
    )/C=N/NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]2O; COc1ccc(cc1)C=NNC(=S)N[C
    H]2O[CH](CO)[CH](O)[CH](O)[CH]2O; S=C(NC
    1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(OC)cc2; C
    Oc1ccc(cc1)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O
    )O    		 N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
    4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
    1428 17T
    ZINC000058633149    		 2 C14 H18 Cl N3 O5 S InChI=1S/C14H18ClN3O5S/c1
    5-8-3-1-7(2-4-8)5-16-18-1
    4(24)17-13-12(22)11(21)10
    (20)9(6-19)23-13/h1-5,9-1
    3,19-22H,6H2,(H2,17,18,24
    )/b16-5+/t9-,10-,11+,12-,
    13-/m1/s1;
    IRFPYSQRHIWLGT-QCOQDYPWSA-N    		 c1cc(ccc1C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O
    )Cl; OC[CH]1O[CH](NC(=S)NN=Cc2ccc(Cl)cc2
    )[CH](O)[CH](O)[CH]1O; c1cc(ccc1/C=N/NC(
    =S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C
    O)O)O)O)Cl; OC[C@H]1O[C@@H](NC(=S)N\N=C\
    c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O;
    S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(Cl)
    cc2    		 N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
    N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine;
    N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine;
    N-({(2E)-2-[(4-chlorophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine
    1429 17U
    ZINC000098207927    		 0 C9 H19 N O InChI=1S/C9H19NO/c1-6(2)5
    -8(10)9(11)7(3)4/h6,8-9,1
    1H,3,5,10H2,1-2,4H3/t8-,9
    -/m0/s1;
    OCYCPKJWRSNASS-IUCAKERBSA-N    		 CC(C)C[C@@H]([C@H](C(=C)C)O)N; CC(C)CC(C
    (C(=C)C)O)N; OC(C(=C)\C)C(N)CC(C)C; CC(C
    )C[CH](N)[CH](O)C(C)=C; CC(C)C[C@H](N)[C
    @@H](O)C(C)=C    		 (3S,4S)-4-amino-2,6-dimethylhept-1-en-3-ol
    1430 17V
    CHEMBL2322764
    ZINC000095581640    		 1 C18 H18 N4 O2 S InChI=1S/C18H18N4O2S/c1-1
    0(2)22-18(20-9-21-22)15-8
    -11-5-6-24-14-7-12(17(19)
    23)3-4-13(14)16(11)25-15/
    h3-4,7-10H,5-6H2,1-2H3,(H
    2,19,23);
    DJWGTNCIAUYYCQ-UHFFFAOYSA-N    		 CC(C)n1ncnc1c2sc3c(CCOc4cc(ccc34)C(N)=O)
    c2; CC(C)n1c(ncn1)c2cc3c(s2)-c4ccc(cc4OC
    C3)C(=O)N; O=C(N)c3cc4OCCc2c(sc(c1ncnn1C
    (C)C)c2)c4cc3    		 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
    1431 17W
    CHEMBL1563710
    ZINC000002329491    		 1 C15 H14 N2 O S InChI=1S/C15H14N2OS/c1-2-
    6-12(7-3-1)18-10-11-19-15
    -16-13-8-4-5-9-14(13)17-1
    5/h1-9H,10-11H2,(H,16,17);
    UEYUFQWEHMSHIX-UHFFFAOYSA-N    		 c1ccc(cc1)OCCSc2[nH]c3ccccc3n2; C(CSc1[n
    H]c2ccccc2n1)Oc3ccccc3; n2c1ccccc1nc2SCC
    Oc3ccccc3    		 2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole
    1432 17X
    CHEMBL3286930
    ZINC000098207928    		 1 C40 H42 N6 O2 InChI=1S/C40H42N6O2/c47-3
    9(32-21-25-44(26-22-32)40
    -43-33-15-7-9-17-35(33)45
    (40)27-29-11-3-1-4-12-29)
    48-28-37(30-19-23-41-24-2
    0-30)46-36-18-10-8-16-34(
    36)42-38(46)31-13-5-2-6-1
    4-31/h1-18,30,32,37,41H,1
    9-28H2/t37-/m1/s1;
    WDALFJYWTFDSRP-DIPNUNPCSA-N    		 O=C(OC[C@H](C1CCNCC1)n2c3ccccc3nc2c4cccc
    c4)C5CCN(CC5)c6nc7ccccc7n6Cc8ccccc8; O=C
    (OC[CH](C1CCNCC1)n2c3ccccc3nc2c4ccccc4)C
    5CCN(CC5)c6nc7ccccc7n6Cc8ccccc8; c1ccc(c
    c1)Cn2c3ccccc3nc2N4CCC(CC4)C(=O)OCC(C5CC
    NCC5)n6c7ccccc7nc6c8ccccc8; c1ccc(cc1)Cn
    2c3ccccc3nc2N4CCC(CC4)C(=O)OC[C@H](C5CCN
    CC5)n6c7ccccc7nc6c8ccccc8; O=C(OCC(n2c3c
    cccc3nc2c1ccccc1)C4CCNCC4)C8CCN(c5nc7c(n
    5Cc6ccccc6)cccc7)CC8    		 (2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-yl)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate
    1433 17Y
    CHEMBL399324
    ZINC000012363441    		 1 C5 H10 O2 InChI=1S/C5H10O2/c6-4-2-1
    -3-5(4)7/h4-7H,1-3H2/t4-,
    5+;
    VCVOSERVUCJNPR-SYDPRGILSA-N    		 O[CH]1CCC[CH]1O; C1CC(C(C1)O)O; C1C[C@H]
    ([C@H](C1)O)O; O[C@H]1CCC[C@H]1O; OC1CCC
    C1O    		 (1R,2S)-cyclopentane-1,2-diol
    1434 17Z
    CHEMBL1405447
    ZINC000018120050    		 2 C11 H10 O2 InChI=1S/C11H10O2/c1-7-6-
    10(12)8-4-2-3-5-9(8)11(7)
    13/h2-6,12-13H,1H3;
    ZJTLZYDQJHKRMQ-UHFFFAOYSA-N    		 Cc1cc(c2ccccc2c1O)O; Oc2c1ccccc1c(O)c(c2
    )C; Cc1cc(O)c2ccccc2c1O    		 2-methylnaphthalene-1,4-diol;
    Menadione, bound form
    1435 180
    CHEMBL1229688
    ZINC000013798416    		 2 C22 H26 N4 O5 S3 InChI=1S/C22H26N4O5S3/c27
    -20(25-13-18(21(28)29)26-
    34(30,31)17-2-1-7-24-12-1
    7)19-11-15-10-16(32-22(15
    )33-19)4-3-14-5-8-23-9-6-
    14/h1-2,7,10-12,14,18,23,
    26H,3-6,8-9,13H2,(H,25,27
    )(H,28,29)/t18-/m1/s1;
    QDIFCBMBPLLNGR-GOSISDBHSA-N    		 c1cc(cnc1)S(=O)(=O)N[C@H](CNC(=O)c2cc3cc
    (sc3s2)CCC4CCNCC4)C(=O)O; OC(=O)[CH](CNC
    (=O)c1sc2sc(CCC3CCNCC3)cc2c1)N[S](=O)(=O
    )c4cccnc4; O=S(=O)(c1cccnc1)NC(C(=O)O)CN
    C(=O)c2sc3sc(cc3c2)CCC4CCNCC4; c1cc(cnc1
    )S(=O)(=O)NC(CNC(=O)c2cc3cc(sc3s2)CCC4CC
    NCC4)C(=O)O; OC(=O)[C@@H](CNC(=O)c1sc2sc
    (CCC3CCNCC3)cc2c1)N[S](=O)(=O)c4cccnc4    		 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-PROPIONIC ACID;
    MERCK L739758
    1436 181
    DB06872
    ZINC000001542124    		 11 C13 H14 N2 O4 S InChI=1S/C13H14N2O4S/c16-
    6-7-19-9-15-8-11(12(17)14
    -13(15)18)20-10-4-2-1-3-5
    -10/h1-5,8,16H,6-7,9H2,(H
    ,14,17,18);
    YWJXYUXIPSIOGG-UHFFFAOYSA-N    		 c1ccc(cc1)SC2=CN(C(=O)NC2=O)COCCO; O=C2C
    (Sc1ccccc1)=CN(C(=O)N2)COCCO; OCCOCN1C=C
    (Sc2ccccc2)C(=O)NC1=O    		 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE
    1437 182 11 C13 H14 N2 O4 Se InChI=1S/C13H14N2O4Se/c16
    -6-7-19-9-15-8-11(12(17)1
    4-13(15)18)20-10-4-2-1-3-
    5-10/h1-5,8,16H,6-7,9H2,(
    H,14,17,18);
    KFSPSGWABMNFIY-UHFFFAOYSA-N    		 OCCOCN1C=C([Se]c2ccccc2)C(=O)NC1=O; c1cc
    c(cc1)[Se]C2=CN(C(=O)NC2=O)COCCO; O=C2C(
    [Se]c1ccccc1)=CN(C(=O)N2)COCCO    		 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL)PYRIMIDINE-2,4(1H,3H)-DIONE
    1438 183
    CHEMBL277577
    DB06873
    ZINC000006096461    		 12 C21 H22 N2 O5 InChI=1S/C21H22N2O5/c24-9
    -10-27-15-23-13-18(20(25)
    22-21(23)26)11-17-7-4-8-1
    9(12-17)28-14-16-5-2-1-3-
    6-16/h1-8,12-13,24H,9-11,
    14-15H2,(H,22,25,26);
    CSXNPJKDZKLDET-UHFFFAOYSA-N    		 c1ccc(cc1)COc2cccc(c2)CC3=CN(C(=O)NC3=O)
    COCCO; OCCOCN1C=C(Cc2cccc(OCc3ccccc3)c2)
    C(=O)NC1=O; O=C1C(=CN(C(=O)N1)COCCO)Cc3c
    ccc(OCc2ccccc2)c3    		 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE
    1439 184
    CHEMBL81273
    DB03466
    ZINC000005963581    		 1 C26 H28 O3 InChI=1S/C26H28O3/c1-25(2
    )11-12-26(3,4)22-15-19(9-
    10-21(22)25)23(27)18-7-5-
    17-14-20(24(28)29)8-6-16(
    17)13-18/h5-10,13-15,23,2
    7H,11-12H2,1-4H3,(H,28,29
    )/t23-/m0/s1;
    AYAJZQYENGWICE-QHCPKHFHSA-N    		 CC1(C)CCC(C)(C)c2cc(ccc12)[C@@H](O)c3ccc
    4cc(ccc4c3)C(O)=O; O=C(O)c2ccc1cc(ccc1c2
    )C(O)c3ccc4c(c3)C(CCC4(C)C)(C)C; CC1(CCC
    (c2c1ccc(c2)C(c3ccc4cc(ccc4c3)C(=O)O)O)(
    C)C)C; CC1(CCC(c2c1ccc(c2)[C@H](c3ccc4cc
    (ccc4c3)C(=O)O)O)(C)C)C; CC1(C)CCC(C)(C)
    c2cc(ccc12)[CH](O)c3ccc4cc(ccc4c3)C(O)=O    		 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID;
    BMS184394
    1440 185
    CHEMBL87647
    DB06874
    ZINC000000593355    		 1 C21 H16 Br N5 O2 InChI=1S/C21H16BrN5O2/c1-
    12-7-15(10-24)8-13(2)19(1
    2)29-20-18(22)17(11-28)26
    -21(27-20)25-16-5-3-14(9-
    23)4-6-16/h3-8,28H,11H2,1
    -2H3,(H,25,26,27);
    LSIZSSASMKSUIU-UHFFFAOYSA-N    		 N#Cc3cc(c(Oc1nc(nc(c1Br)CO)Nc2ccc(C#N)cc
    2)c(c3)C)C; Cc1cc(cc(C)c1Oc2nc(Nc3ccc(cc
    3)C#N)nc(CO)c2Br)C#N; Cc1cc(cc(c1Oc2c(c(
    nc(n2)Nc3ccc(cc3)C#N)CO)Br)C)C#N    		 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL
    1441 186
    DB01810
    ZINC000012501121    		 1 C23 H24 N2 O5 InChI=1S/C23H24N2O5/c1-17
    (12-13-20(27)15-26)24-22(
    28)21(14-18-8-4-2-5-9-18)
    25-23(29)30-16-19-10-6-3-
    7-11-19/h2-13,15,17,21H,1
    4,16H2,1H3,(H,24,28)(H,25
    ,29)/b13-12+/t17-,21+/m0/
    s1;
    NOXVWFAAXREWMI-GURWAVDKSA-N    		 C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2
    ccccc2)\C=C\C(=O)C=O; O=CC(=O)\C=C\C(NC(
    =O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C; C[C@@
    H](\C=C\C(=O)C=O)NC(=O)[C@@H](Cc1ccccc1)
    NC(=O)OCc2ccccc2; CC(C=CC(=O)C=O)NC(=O)C
    (Cc1ccccc1)NC(=O)OCc2ccccc2; C[CH](NC(=O
    )[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C=CC(=O
    )C=O    		 [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER
    1442 187
    CHEMBL183682
    ZINC000014950644    		 1 C25 H17 F4 N7 O InChI=1S/C25H17F4N7O/c26-
    17-11-15(35-13-32-19-6-1-
    2-7-20(19)35)8-9-18(17)33
    -24(37)21-12-22(25(27,28)
    29)34-36(21)16-5-3-4-14(1
    0-16)23(30)31/h1-13H,(H3,
    30,31)(H,33,37);
    TWBHVKYRNOGUJS-UHFFFAOYSA-N    		 c1ccc2c(c1)ncn2c3ccc(c(c3)F)NC(=O)c4cc(n
    n4c5cccc(c5)C(=N)N)C(F)(F)F; FC(F)(F)c2n
    n(c1cc(C(=[N@H])N)ccc1)c(c2)C(=O)Nc3ccc(
    cc3F)n4c5ccccc5nc4; NC(=N)c1cccc(c1)n2nc
    (cc2C(=O)Nc3ccc(cc3F)n4cnc5ccccc45)C(F)(
    F)F    		 1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL-1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE
    1443 188 1 C14 H14 Fe N2 O3 S2 InChI=1S/C14H16N2O3S2.Fe/
    c1-16-10(14(18)19)7-21-13
    (16)9-6-20-12(15-9)8-4-2-
    3-5-11(8)17;/h2-5,9-10,13
    ,17H,6-7H2,1H3,(H,18,19);
    /q;+2/p-2/t9-,10+,13-;/m1
    ./s1;
    ZSCWPMBACNZOHT-CLNWDJMDSA-L    		 CN1[CH]2CS[CH]1[CH]3CSC(=N3)c4ccccc4O[Fe
    ]OC2=O; C[N]12C3CSC1C4CSC5=[N]4[Fe]2(Oc6
    c5cccc6)OC3=O; C[N@@]12[C@H]3CS[C@@H]1[C
    @H]4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O; CN1
    [C@H]2CS[C@@H]1[C@H]3CSC(=N3)c4ccccc4O[F
    e]OC2=O    		 PYOCHELIN FE(III)
    1444 189
    ZINC000016051660    		 2 C33 H43 N3 O4 S InChI=1S/C33H43N3O4S/c1-2
    5(2)20-36(41(38,39)31-16-
    9-6-10-17-31)23-30-19-34-
    18-29(30)22-35(21-28-14-7
    -5-8-15-28)32(37)24-40-33
    -26(3)12-11-13-27(33)4/h5
    -17,25,29-30,34H,18-24H2,
    1-4H3/t29-,30-/m1/s1;
    MQRMHPRUUKDEKO-LOYHVIPDSA-N    		 O=S(=O)(N(CC1C(CNC1)CN(C(=O)COc2c(cccc2C
    )C)Cc3ccccc3)CC(C)C)c4ccccc4; Cc1cccc(c1
    OCC(=O)N(Cc2ccccc2)C[C@H]3CNC[C@@H]3C[N@
    @](CC(C)C)S(=O)(=O)c4ccccc4)C; CC(C)CN(C
    [CH]1CNC[CH]1CN(Cc2ccccc2)C(=O)COc3c(C)c
    ccc3C)[S](=O)(=O)c4ccccc4; Cc1cccc(c1OCC
    (=O)N(Cc2ccccc2)CC3CNCC3CN(CC(C)C)S(=O)(
    =O)c4ccccc4)C; CC(C)CN(C[C@H]1CNC[C@@H]1
    CN(Cc2ccccc2)C(=O)COc3c(C)cccc3C)[S](=O)
    (=O)c4ccccc4    		 N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]ACETAMIDE
    1445 18A
    ZINC000095921178    		 2 C19 H21 N O2 InChI=1S/C19H21NO2/c1-4-1
    8(21)20-17-9-7-15(8-10-17
    )5-6-16-11-13(2)19(22)14(
    3)12-16/h5-12,22H,4H2,1-3
    H3,(H,20,21)/b6-5+;
    XOQSZRKSZAGMSA-AATRIKPKSA-N    		 CCC(=O)Nc1ccc(cc1)C=Cc2cc(c(c(c2)C)O)C;
    CCC(=O)Nc1ccc(cc1)/C=C/c2cc(c(c(c2)C)O)C
    ; O=C(Nc1ccc(cc1)\C=C\c2cc(c(O)c(c2)C)C)
    CC; CCC(=O)Nc1ccc(cc1)C=Cc2cc(C)c(O)c(C)
    c2; CCC(=O)Nc1ccc(cc1)/C=C/c2cc(C)c(O)c(
    C)c2    		 N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}propanamide;
    (E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)phenyl)propionamide, bound form
    1446 18B
    ZINC000103521541    		 1 C33 H36 N4 O6 InChI=1S/C33H36N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7,13-15,34H,1,8-12H2,
    2-6H3,(H,36,43)(H,37,42)(
    H,38,39)(H,40,41)/b26-13-
    ,27-14-,29-15-;
    PSKIZABPQHQTFV-SRVCBVSDSA-N    		 CCC1=C(C)C(/NC1=O)=C/c2[nH]c(\C=C3/N=C(\
    C=C4/NC(=O)C(=C4C=C)C)C(=C3CCC(O)=O)C)c(
    CCC(O)=O)c2C; CCC1=C(C)C(NC1=O)=Cc2[nH]c
    (C=C3N=C(C=C4NC(=O)C(=C4C=C)C)C(=C3CCC(O
    )=O)C)c(CCC(O)=O)c2C; CCC1=C(/C(=C/c2c(c
    (c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C
    (=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O)C)/NC1=
    O)C; CCC1=C(C(=Cc2c(c(c([nH]2)C=C3C(=C(C
    (=N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)C
    CC(=O)O)C)NC1=O)C    		 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methy l]-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid;
    181,182-dihydrobiliverdin
    1447 18C
    ZINC000016051949    		 6 C36 H71 N O3 InChI=1S/C36H71NO3/c1-3-5
    -7-9-11-13-15-17-18-20-22
    -24-26-28-30-32-36(40)37-
    34(33-38)35(39)31-29-27-2
    5-23-21-19-16-14-12-10-8-
    6-4-2/h29,31,34-35,38-39H
    ,3-28,30,32-33H2,1-2H3,(H
    ,37,40)/b31-29+/t34-,35+/
    m0/s1;
    VODZWWMEJITOND-NXCSZAMKSA-N    		 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O
    )\C=C\CCCCCCCCCCCCC; O=C(NC(CO)C(O)/C=C/
    CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC; CCCCCCC
    CCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)
    O; CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@
    H](\C=C\CCCCCCCCCCCCC)O; CCCCCCCCCCCCCCC
    CCC(=O)N[CH](CO)[CH](O)C=CCCCCCCCCCCCCC    		 N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE;
    C18-CERAMIDE;
    N-STEAROYL-D-ERYTHRO-SPHINGOSINE;
    (2S,3R,4E)-2-STEAROYLAMINOOCTADEC-4-ENE-1,3-DIOL;
    (2S,3R,4E)-2-STEAROYLAMINO-1,3-OCTADEC-4-ENEDIOL
    1448 18D
    ZINC000058633548    		 9 C12 H21 N O9 InChI=1S/C12H21NO9/c1-2-7
    (17)13-8-5(15)3-12(21,11(
    19)20)22-10(8)9(18)6(16)4
    -14/h5-6,8-10,14-16,18,21
    H,2-4H2,1H3,(H,13,17)(H,1
    9,20)/t5-,6+,8+,9+,10+,12
    +/m0/s1;
    QZBCMZXFDLYCRV-BLMTXZDNSA-N    		 CCC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O
    )[CH](O)CO)C(O)=O; CCC(=O)N[C@@H]1[C@H](
    C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O
    )O)O)O; O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O
    )CC)C(O)C1; CCC(=O)NC1C(CC(OC1C(C(CO)O)O
    )(C(=O)O)O)O; CCC(=O)N[C@@H]1[C@@H](O)C[
    C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O    		 3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid;
    3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulosonic acid;
    3,5-dideoxy-5-(propanoylamino)-D-glycero-D-galacto-non-2-ulosonic acid;
    3,5-dideoxy-5-(propanoylamino)-D-glycero-galacto-non-2-ulosonic acid
    1449 18E
    ZINC000058638390    		 1 C16 H11 Cl N2 O InChI=1S/C16H11ClN2O/c1-8
    -7-18-16(17)13-12-4-2-9-6
    -10(20)3-5-11(9)15(12)19-
    14(8)13/h2-7,19-20H,1H3;
    YHLDLIFRSUMEPD-UHFFFAOYSA-N    		 Cc1cnc(c2c1[nH]c3c2ccc4c3ccc(c4)O)Cl; Cc
    1cnc(Cl)c2c1[nH]c3c4ccc(O)cc4ccc23; Clc4
    ncc(c3c4c2c(c1ccc(O)cc1cc2)n3)C    		 7-chloro-10-methyl-11H-benzo[g]pyrido[4,3-b]indol-3-ol
    1450 18F
    CHEMBL1922082
    ZINC000000997179    		 2 C20 H16 N2 InChI=1S/C20H16N2/c1-3-9-
    16(10-4-1)15-22-19-14-8-7
    -13-18(19)21-20(22)17-11-
    5-2-6-12-17/h1-14H,15H2;
    LCFXRSKBJWQHON-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2c3ccccc3nc2c4ccccc4; C(n1c2
    ccccc2nc1c3ccccc3)c4ccccc4; n2c1ccccc1n(
    c2c3ccccc3)Cc4ccccc4    		 1-benzyl-2-phenyl-1H-benzimidazole
    1451 18G
    ZINC000064526313    		 2 C23 H24 N4 O2 InChI=1S/C23H24N4O2/c1-14
    (10-11-17-15(2)26-23(25)2
    7-22(17)24)18-12-21(29-4)
    19(13-20(18)28-3)16-8-6-5
    -7-9-16/h5-9,12-14H,1-4H3
    ,(H4,24,25,26,27)/t14-/m0
    /s1;
    TWSMBNBBXDQFQK-AWEZNQCLSA-N    		 Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(c(cc2OC)c3c
    cccc3)OC; COc1cc(c(OC)cc1[CH](C)C#Cc2c(C
    )nc(N)nc2N)c3ccccc3; Cc1c(c(nc(n1)N)N)C#
    C[C@H](C)c2cc(c(cc2OC)c3ccccc3)OC; C(#CC
    (c2cc(OC)c(c1ccccc1)cc2OC)C)c3c(nc(nc3C)
    N)N; COc1cc(c(OC)cc1[C@@H](C)C#Cc2c(C)nc
    (N)nc2N)c3ccccc3    		 5-[3-(2,5-dimethoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine;
    5-[(3S)-3-(2,5-dimethoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
    1452 18H
    ZINC000064503655    		 4 C22 H22 N4 O InChI=1S/C22H22N4O/c1-14(
    9-11-19-15(2)25-22(24)26-
    21(19)23)18-12-10-17(13-2
    0(18)27-3)16-7-5-4-6-8-16
    /h4-8,10,12-14H,1-3H3,(H4
    ,23,24,25,26)/t14-/m0/s1;
    DATCFVVEPPDLRQ-AWEZNQCLSA-N    		 C(#CC(c2ccc(c1ccccc1)cc2OC)C)c3c(nc(nc3C
    )N)N; Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2ccc(
    cc2OC)c3ccccc3; COc1cc(ccc1[CH](C)C#Cc2c
    (C)nc(N)nc2N)c3ccccc3; Cc1c(c(nc(n1)N)N)
    C#CC(C)c2ccc(cc2OC)c3ccccc3; COc1cc(ccc1
    [C@@H](C)C#Cc2c(C)nc(N)nc2N)c3ccccc3    		 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine;
    5-[(3S)-3-(3-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
    1453 18I
    CHEMBL2431546
    ZINC000095920897    		 4 C29 H22 F2 N4 O2 InChI=1S/C29H22F2N4O2/c30
    -21-5-3-4-18(14-21)19-8-9
    -24(25(31)15-19)28(36)35-
    27(29(37)34-22-10-12-32-1
    3-11-22)16-20-17-33-26-7-
    2-1-6-23(20)26/h1-15,17,2
    7,33H,16H2,(H,35,36)(H,32
    ,34,37)/t27-/m0/s1;
    QLYGOABRPGBQNG-MHZLTWQESA-N    		 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)Nc3ccnc
    c3)NC(=O)c4ccc(cc4F)c5cccc(c5)F; Fc1cccc
    (c1)c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34
    )C(=O)Nc5ccncc5)c(F)c2; c1ccc2c(c1)c(c[n
    H]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c
    5cccc(c5)F; Fc1cccc(c1)c2ccc(C(=O)N[CH](
    Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2;
    Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc
    3ccncc3)Cc5c4ccccc4nc5    		 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
    1454 18J
    ZINC000095921262    		 2 C18 H21 N O3 S InChI=1S/C18H21NO3S/c1-4-
    23(21,22)19-17-9-7-15(8-1
    0-17)5-6-16-11-13(2)18(20
    )14(3)12-16/h5-12,19-20H,
    4H2,1-3H3/b6-5+;
    ORNLONLBPQOYPF-AATRIKPKSA-N    		 CCS(=O)(=O)Nc1ccc(cc1)C=Cc2cc(c(c(c2)C)O
    )C; CCS(=O)(=O)Nc1ccc(cc1)/C=C/c2cc(c(c(
    c2)C)O)C; CC[S](=O)(=O)Nc1ccc(cc1)/C=C/c
    2cc(C)c(O)c(C)c2; O=S(=O)(Nc1ccc(cc1)\C=
    C\c2cc(c(O)c(c2)C)C)CC; CC[S](=O)(=O)Nc1
    ccc(cc1)C=Cc2cc(C)c(O)c(C)c2    		 N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}ethanesulfonamide;
    (E)-N-(4-(4-HYDROXY-3,5-DIMETHYLSTYRYL)ETHANESULFONAMIDE, bound form
    1455 18K
    CHEMBL295398
    ZINC000013559880    		 1 C16 H18 N6 S InChI=1S/C16H18N6S/c1-10-
    14(23-15(17)19-10)13-8-9-
    18-16(21-13)20-11-4-6-12(
    7-5-11)22(2)3/h4-9H,1-3H3
    ,(H2,17,19)(H,18,20,21);
    WGPQOBMGPFXDSX-UHFFFAOYSA-N    		 Cc1c(sc(n1)N)c2ccnc(n2)Nc3ccc(cc3)N(C)C;
    CN(C)c1ccc(Nc2nccc(n2)c3sc(N)nc3C)cc1;
    n2c(c1sc(nc1C)N)ccnc2Nc3ccc(N(C)C)cc3    		 N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine
    1456 18L 4 C21 H39 O7 P InChI=1S/C21H39O7P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-21(23)27-18-2
    0(22)19-28-29(24,25)26/h6
    -7,9-10,20,22H,2-5,8,11-1
    9H2,1H3,(H2,24,25,26)/b7-
    6-,10-9-/t20-/m1/s1;
    ZQTAMPRZFOOEEP-KKFOGOCZSA-N    		 CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)
    O; CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](
    O)CO[P](O)(O)=O; CCCCC/C=C\C/C=C\CCCCCCC
    C(=O)OC[C@H](COP(=O)(O)O)O; CCCCCC=CCC=C
    CCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=O; O=P(
    OCC(O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(O)
    O    		 (2R)-2-hydroxy-3-(phosphonooxy)propyl (9Z,12Z)-octadeca-9,12-dienoate;
    D (+)-sn-1-O-linoleoyl-glyceryl-3-phosphate
    1457 18M
    ZINC000098207929    		 0 C11 H17 N5 O11 P2 InChI=1S/C11H17N5O11P2/c1
    -24-7-6(27-29(21,22)23)4(
    2-25-28(18,19)20)26-10(7)
    16-3-13-5-8(16)14-11(12)1
    5-9(5)17/h3-4,6-7,10H,2H2
    ,1H3,(H2,18,19,20)(H2,21,
    22,23)(H3,12,14,15,17)/t4
    -,6-,7-,10-/m1/s1;
    SKZHCLKZMCYMDN-KQYNXXCUSA-N    		 CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2NC(
    =NC3=O)N)COP(=O)(O)O)OP(=O)(O)O; O=P(O)(
    O)OCC3OC(n1cnc2c1NC(=NC2=O)N)C(OC)C3OP(=
    O)(O)O; COC1C(C(OC1n2cnc3c2NC(=NC3=O)N)C
    OP(=O)(O)O)OP(=O)(O)O; CO[CH]1[CH](O[P](
    O)(O)=O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C
    (=O)N=C(N)Nc23; CO[C@@H]1[C@H](O[P](O)(O
    )=O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(
    =O)N=C(N)Nc23    		 2'-O-methylguanosine 3',5'-bis(dihydrogen phosphate)
    1458 18N
    CHEMBL339586
    ZINC000000024215    		 1 C12 H7 N O2 InChI=1S/C12H7NO2/c14-11-
    8-5-1-3-7-4-2-6-9(10(7)8)
    12(15)13-11/h1-6H,(H,13,1
    4,15);
    XJHABGPPCLHLLV-UHFFFAOYSA-N    		 O=C1NC(=O)c2cccc3cccc1c23; c1cc2cccc3c2c
    (c1)C(=O)NC3=O; O=C2c1c3c(ccc1)cccc3C(=O
    )N2    		 1H-benzo[de]isoquinoline-1,3(2H)-dione;
    1,8-NAPHTHALIMIDE
    1459 18O
    ZINC000058638440    		 2 C14 H18 N4 O7 S InChI=1S/C14H18N4O7S/c19-
    6-9-10(20)11(21)12(22)13(
    25-9)16-14(26)17-15-5-7-1
    -3-8(4-2-7)18(23)24/h1-5,
    9-13,19-22H,6H2,(H2,16,17
    ,26)/b15-5+/t9-,10-,11+,1
    2-,13-/m1/s1;
    GUSXRMQWONZMDY-IVSPNHRTSA-N    		 c1cc(ccc1C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O
    )[N+](=O)[O-]; c1cc(ccc1/C=N/NC(=S)N[C@H
    ]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)
    [N+](=O)[O-]; OC[CH]1O[CH](NC(=S)NN=Cc2c
    cc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
    ; S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc([
    N+]([O-])=O)cc2; OC[C@H]1O[C@@H](NC(=S)N
    \N=C\c2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@
    H](O)[C@@H]1O    		 N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
    4-nitrobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;
    N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucosylamine;
    N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-D-glucosylamine;
    N-({(2E)-2-[(4-nitrophenyl)methylidene]hydrazino}carbonothioyl)-glucosylamine
    1460 18P
    CHEMBL1923160
    ZINC000072318808    		 3 C18 H18 Cl N5 O2 InChI=1S/C18H18ClN5O2/c1-
    18(17(26)24(2)10-15(20)23
    -18)11-4-3-5-13(8-11)22-1
    6(25)14-7-6-12(19)9-21-14
    /h3-9H,10H2,1-2H3,(H2,20,
    23)(H,22,25)/t18-/m1/s1;
    MRYFMHAPTQCQLE-GOSISDBHSA-N    		 CN1CC(=N[C@@](C)(C1=O)c2cccc(NC(=O)c3ccc
    (Cl)cn3)c2)N; Clc1ccc(nc1)C(=O)Nc2cccc(c
    2)C3(N=C(N)CN(C3=O)C)C; C[C@]1(C(=O)N(CC
    (=N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)Cl; C
    C1(C(=O)N(CC(=N1)N)C)c2cccc(c2)NC(=O)c3c
    cc(cn3)Cl; CN1CC(=N[C](C)(C1=O)c2cccc(NC
    (=O)c3ccc(Cl)cn3)c2)N    		 N-{3-[(2R)-6-amino-2,4-dimethyl-3-oxo-2,3,4,5-tetrahydropyrazin-2-yl]phenyl}-5-chloropyridine-2-carboxamide
    1461 18Q
    ZINC000098207930    		 0 C15 H18 N3 O9 P S InChI=1S/C15H18N3O9PS/c19
    -10-4-12(27-11(10)7-26-28
    (23,24)25)18-6-9(14(21)17
    -15(18)22)13(20)16-5-8-2-
    1-3-29-8/h1-3,6,10-12,19H
    ,4-5,7H2,(H,16,20)(H,17,2
    1,22)(H2,23,24,25)/t10-,1
    1+,12+/m0/s1;
    OUBFLYZWEMDJOL-QJPTWQEYSA-N    		 c1cc(sc1)CNC(=O)C2=CN(C(=O)NC2=O)C3CC(C(
    O3)COP(=O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P
    ](O)(O)=O)N2C=C(C(=O)NCc3sccc3)C(=O)NC2=
    O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)
    N2C=C(C(=O)NCc3sccc3)C(=O)NC2=O; c1cc(sc
    1)CNC(=O)C2=CN(C(=O)NC2=O)[C@H]3C[C@@H](
    [C@H](O3)COP(=O)(O)O)O; O=C(NCc1sccc1)C2
    =CN(C(=O)NC2=O)C3OC(COP(=O)(O)O)C(O)C3    		 2'-deoxy-5-[(thiophen-2-ylmethyl)carbamoyl]uridine 5'-(dihydrogen phosphate)
    1462 18R
    ZINC000095571768    		 1 C30 H33 N7 O2 InChI=1S/C30H33N7O2/c1-5-
    24(38)36-14-8-13-23(17-36
    )37-28-25(27(31)32-18-33-
    28)26(35-37)19-9-6-10-20(
    15-19)29(39)34-22-12-7-11
    -21(16-22)30(2,3)4/h5-7,9
    -12,15-16,18,23H,1,8,13-1
    4,17H2,2-4H3,(H,34,39)(H2
    ,31,32,33)/t23-/m1/s1;
    RMAUIYTVKFMOGP-HSZRJFAPSA-N    		 CC(C)(C)c1cccc(NC(=O)c2cccc(c2)c3nn([C@@
    H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35)c1; CC(
    C)(C)c1cccc(NC(=O)c2cccc(c2)c3nn([CH]4CC
    CN(C4)C(=O)C=C)c5ncnc(N)c35)c1; CC(C)(C)
    c1cccc(c1)NC(=O)c2cccc(c2)c3c4c(ncnc4n(n
    3)C5CCCN(C5)C(=O)C=C)N; CC(C)(C)c1cccc(c
    1)NC(=O)c2cccc(c2)c3c4c(ncnc4n(n3)[C@@H]
    5CCCN(C5)C(=O)C=C)N; O=C(Nc1cc(ccc1)C(C)
    (C)C)c5cccc(c3nn(c2ncnc(c23)N)C4CCCN(C(=
    O)/C=C)C4)c5    		 3-{1-[(3R)-1-acryloylpiperidin-3-yl]-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-(3-tert-butylphenyl)benzamide
    1463 18S
    ZINC000058633555    		 2 C15 H21 N3 O5 S InChI=1S/C15H21N3O5S/c1-8
    -2-4-9(5-3-8)6-16-18-15(2
    4)17-14-13(22)12(21)11(20
    )10(7-19)23-14/h2-6,10-14
    ,19-22H,7H2,1H3,(H2,17,18
    ,24)/b16-6+/t10-,11-,12+,
    13-,14-/m1/s1;
    DVGNOMWZPXETCK-VSZQLFBDSA-N    		 Cc1ccc(cc1)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O
    )O; Cc1ccc(cc1)\C=N\NC(=S)N[C@@H]2O[C@H]
    (CO)[C@@H](O)[C@H](O)[C@H]2O; S=C(NC1OC(
    C(O)C(O)C1O)CO)N/N=C/c2ccc(cc2)C; Cc1ccc
    (cc1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@
    H]([C@H](O2)CO)O)O)O; Cc1ccc(cc1)C=NNC(=
    S)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O    		 N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
    4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
    1464 18T
    ZINC000085564593    		 8 C16 H26 N2 O15 P2 InChI=1S/C16H26N2O15P2/c1
    -6-4-18(16(24)17-14(6)23)
    10-3-8(19)9(31-10)5-29-34
    (25,26)33-35(27,28)32-15-
    13(22)12(21)11(20)7(2)30-
    15/h4,7-13,15,19-22H,3,5H
    2,1-2H3,(H,25,26)(H,27,28
    )(H,17,23,24)/t7-,8+,9-,1
    0-,11-,12+,13-,15-/m1/s1;
    ZOSQFDVXNQFKBY-LPGAPTBISA-N    		 CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC
    (O2)N3C=C(C(=O)NC3=O)C)O)O)O)O; C[C@@H]1
    [C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(
    =O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(
    =O)NC3=O)C)O)O)O)O; C[C@H]1O[C@H](O[P](O
    )(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O
    )N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@
    @H]1O; O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP
    (=O)(OP(=O)(OC3OC(C(O)C(O)C3O)C)O)O)C; C
    [CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2
    O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)
    [CH](O)[CH]1O    		 [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl dihydrogen diphosphate;
    dTDP-6-deoxy-d-allose
    1465 18U
    CHEMBL3287788
    ZINC000098207931    		 1 C13 H11 N O6 S2 InChI=1S/C13H11NO6S2/c15-
    12(16)9-3-1-8(2-4-9)7-14-
    22(19,20)10-5-6-21-11(10)
    13(17)18/h1-6,14H,7H2,(H,
    15,16)(H,17,18);
    BOCCCOLXVOSQOY-UHFFFAOYSA-N    		 c1cc(ccc1CNS(=O)(=O)c2ccsc2C(=O)O)C(=O)O
    ; O=S(=O)(c1c(scc1)C(=O)O)NCc2ccc(C(=O)O
    )cc2; OC(=O)c1ccc(CN[S](=O)(=O)c2ccsc2C(
    O)=O)cc1    		 3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic acid
    1466 18V
    CHEMBL2426558
    ZINC000095921211    		 2 C20 H24 F N5 O2 S2 InChI=1S/C20H24FN5O2S2/c1
    -3-4-16-13(11-29-20-25-17
    (22)10-18(23)26-20)24-19(
    30-16)12-5-6-14(27-2)15(9
    -12)28-8-7-21/h5-6,9-10H,
    3-4,7-8,11H2,1-2H3,(H4,22
    ,23,25,26);
    FZFMUZLLFBZGTQ-UHFFFAOYSA-N    		 CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OC)c(O
    CCF)c3; CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)
    CSc3nc(cc(n3)N)N; FCCOc1c(OC)ccc(c1)c2nc
    (c(s2)CCC)CSc3nc(N)cc(n3)N    		 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
    1467 18W
    ZINC000098207932    		 1 C20 H22 N2 O9 InChI=1S/C20H22N2O9/c1-9-
    12(6-18(27)28)10(2-4-16(2
    3)24)14(21-9)8-15-13(7-19
    (29)30)11(20(31)22-15)3-5
    -17(25)26/h8,21H,2-7H2,1H
    3,(H,22,31)(H,23,24)(H,25
    ,26)(H,27,28)(H,29,30)/b1
    5-8-;
    MBSNQHZDABRTAT-NVNXTCNLSA-N    		 Cc1c(c(c([nH]1)C=C2C(=C(C(=O)N2)CCC(=O)O
    )CC(=O)O)CCC(=O)O)CC(=O)O; Cc1[nH]c(C=C2
    NC(=O)C(=C2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c
    1CC(O)=O; Cc1c(c(c([nH]1)/C=C\2/C(=C(C(=
    O)N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O;
    Cc1[nH]c(/C=C/2NC(=O)C(=C/2CC(O)=O)CCC(O
    )=O)c(CCC(O)=O)c1CC(O)=O; O=C2C(=C(\C(=C
    \c1c(c(c(n1)C)CC(=O)O)CCC(=O)O)N2)CC(=O)
    O)CCC(=O)O    		 3-[(5Z)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methylidene}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
    1468 18X
    ZINC000584904662    		 1 C19 H13 F N2 O3 S InChI=1S/C19H13FN2O3S/c1-
    25-19(24)14(10-21)18-22(1
    7(23)11-26-18)16-8-7-13(9
    -15(16)20)12-5-3-2-4-6-12
    /h2-9H,11H2,1H3/b18-14-;
    LPVBNESBSNMJKY-JXAWBTAJSA-N    		 COC(=O)C(=C1N(C(=O)CS1)c2ccc(cc2F)c3cccc
    c3)C#N; COC(=O)/C(C#N)=C/1SCC(=O)N/1c2cc
    c(cc2F)c3ccccc3; COC(=O)C(C#N)=C1SCC(=O)
    N1c2ccc(cc2F)c3ccccc3; COC(=O)/C(=C\1/N(
    C(=O)CS1)c2ccc(cc2F)c3ccccc3)/C#N; C(\C(
    OC)=O)(C#N)=C1\SCC(N1c2ccc(cc2F)c3ccccc3
    )=O    		 methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
    1469 18Y
    ZINC000098207933    		 0 C33 H40 O14 InChI=1S/C33H40O14/c1-13-
    11-17-23(24(37)22-16(25(1
    7)40-5)9-8-10-18(22)35)26
    -21(13)27-28-32(45-26,30(
    4,38)33(46-27,47-28)29(41
    -6)42-7)44-20-12-19(36)31
    (39,14(2)34)15(3)43-20/h1
    1,15,19-20,27-29,36-39H,8
    -10,12H2,1-7H3/t15-,19+,2
    0-,27-,28-,30-,31+,32+,33
    -/m0/s1;
    VSONDVKNAFWAKH-UEXNXLFMSA-N    		 COC(OC)[C]12O[CH]3[CH](O1)[C](O[CH]4C[CH
    ](O)[C](O)([CH](C)O4)C(C)=O)(Oc5c3c(C)cc
    6c(OC)c7CCCC(=O)c7c(O)c56)[C]2(C)O; O=C(
    C)C1(O)C(O)CC(OC1C)OC57Oc2c(c(cc4c2c(O)c
    3C(=O)CCCc3c4OC)C)C6OC(OC56)(C(OC)OC)C7(
    O)C; COC(OC)[C@]12O[C@@H]3[C@H](O1)[C@@]
    (O[C@H]4C[C@@H](O)[C@](O)([C@H](C)O4)C(C
    )=O)(Oc5c3c(C)cc6c(OC)c7CCCC(=O)c7c(O)c5
    6)[C@]2(C)O; Cc1cc2c(c(c3c(c2OC)CCCC3=O)
    O)c4c1C5C6C(O4)(C(C(O5)(O6)C(OC)OC)(C)O)
    OC7CC(C(C(O7)C)(C(=O)C)O)O; Cc1cc2c(c(c3
    c(c2OC)CCCC3=O)O)c4c1[C@H]5[C@H]6[C@@](O
    4)([C@]([C@@](O5)(O6)C(OC)OC)(C)O)O[C@H]
    7C[C@H]([C@]([C@@H](O7)C)(C(=O)C)O)O    		 Trioxacarcin A analogue, bound form;
    (1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy-7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahydro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a-yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside
    1470 18Z
    ZINC000095920640    		 1 C18 H25 N9 O3 InChI=1S/C18H25N9O3/c19-1
    7(28)13-7-16(27(29)30)15(
    22-3-6-26-4-1-21-2-5-26)8
    -14(13)23-9-12-10-24-18(2
    0)25-11-12/h7-8,10-11,21-
    23H,1-6,9H2,(H2,19,28)(H2
    ,20,24,25);
    IDZSPROLKKFEMF-UHFFFAOYSA-N    		 c1c(c(cc(c1[N+](=O)[O-])NCCN2CCNCC2)NCc3
    cnc(nc3)N)C(=O)N; NC(=O)c1cc(c(NCCN2CCNC
    C2)cc1NCc3cnc(N)nc3)[N+]([O-])=O; [O-][N
    +](=O)c3cc(C(=O)N)c(NCc1cnc(nc1)N)cc3NCC
    N2CCNCC2    		 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-5-nitro-4-{[2-(piperazin-1-yl)ethyl]amino}benzamide
    1471 190
    CHEMBL371457
    ZINC000024698834    		 2 C31 H37 Br F N O5 S InChI=1S/C31H37BrFNO5S/c1
    -20(2)15-27(40(37,38)26-1
    3-11-25(33)12-14-26)18-29
    (35)28(17-23-9-6-10-24(32
    )16-23)34-30(36)19-39-31-
    21(3)7-5-8-22(31)4/h5-14,
    16,20,27-29,35H,15,17-19H
    2,1-4H3,(H,34,36)/t27-,28
    -,29+/m0/s1;
    RVHWPGAHEOLZNT-YTCPBCGMSA-N    		 CC(C)C[CH](C[CH](O)[CH](Cc1cccc(Br)c1)NC
    (=O)COc2c(C)cccc2C)[S](=O)(=O)c3ccc(F)cc
    3; Cc1cccc(c1OCC(=O)NC(Cc2cccc(c2)Br)C(C
    C(CC(C)C)S(=O)(=O)c3ccc(cc3)F)O)C; Cc1cc
    cc(c1OCC(=O)N[C@@H](Cc2cccc(c2)Br)[C@@H]
    (C[C@H](CC(C)C)S(=O)(=O)c3ccc(cc3)F)O)C;
    CC(C)C[C@@H](C[C@@H](O)[C@H](Cc1cccc(Br
    )c1)NC(=O)COc2c(C)cccc2C)[S](=O)(=O)c3cc
    c(F)cc3; Brc1cc(ccc1)CC(NC(=O)COc2c(cccc
    2C)C)C(O)CC(CC(C)C)S(=O)(=O)c3ccc(F)cc3    		 N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE
    1472 191 0 C24 H41 N7 O17 P3 S InChI=1S/C24H40N7O17P3S/c
    1-4-15(33)52-8-7-26-14(32
    )5-6-27-22(36)19(35)24(2,
    3)10-45-51(42,43)48-50(40
    ,41)44-9-13-18(47-49(37,3
    8)39)17(34)23(46-13)31-12
    -30-16-20(25)28-11-29-21(
    16)31/h11-13,17-19,23,34-
    35H,4-10H2,1-3H3,(H8,25,2
    6,27,28,29,32,36,37,38,39
    ,40,41,42,43)/p+1/t13-,17
    -,18-,19-,23-/m1/s1;
    VHESAZAWKLOYOS-JCMJOFAMSA-O    		 CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)
    (O)OP(=O)(O)OCC1C(C(C(O1)[n+]2cnc-3c([nH
    ]cnc23)N)O)OP(=O)(O)O)O; CCC(=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)[n+]2cnc3c(N)[nH]cnc23; CCC(=
    O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO[P@](=
    O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([
    C@@H](O1)[n+]2cnc-3c([nH]cnc23)N)O)OP(=O
    )(O)O)O; CCC(=O)SCCNC(=O)CCNC(=O)[CH](O)
    C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[C
    H]([CH](O)[CH]1O[P](O)(O)=O)[n+]2cnc3c(N
    )[nH]cnc23; CCC(=O)SCCNC(=O)CCNC(=O)C(O)
    C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(C1OP(
    O)(=O)O)O)[N+]=2C=NC=3C=2N=CNC=3N    		 PROPIONYL COENZYME A
    1473 192
    CHEMBL131244
    ZINC000003995578    		 1 C5 H9 N O2 InChI=1S/C5H9NO2/c6-5(4(7
    )8)2-1-3-5/h1-3,6H2,(H,7,
    8);
    FVTVMQPGKVHSEY-UHFFFAOYSA-N    		 O=C(O)C1(N)CCC1; C1CC(C1)(C(=O)O)N; NC1(
    CCC1)C(O)=O    		 1-AMINOCYCLOBUTANECARBOXLIC ACID
    1474 193
    DB03236
    ZINC000012503315    		 0 C7 H15 N3 O3 InChI=1S/C7H15N3O3/c8-3-1
    -6(11)10-4-2-5(9)7(12)13/
    h5H,1-4,8-9H2,(H,10,11)(H
    ,12,13)/t5-/m0/s1;
    ZTTQHTAQUGLWNQ-YFKPBYRVSA-N    		 C(CNC(=O)CCN)C(C(=O)O)N; O=C(O)C(N)CCNC(
    =O)CCN; C(CNC(=O)CCN)[C@@H](C(=O)O)N; NC
    CC(=O)NCC[CH](N)C(O)=O; NCCC(=O)NCC[C@H]
    (N)C(O)=O    		 (2S)-4-(BETA-ALANYLAMINO)-2-AMINOBUTANOIC ACID
    1475 194
    CHEMBL326611
    DB04044
    ZINC000012504111    		 1 C21 H14 N2 O8 InChI=1S/C21H14N2O8/c24-1
    9(12-4-3-5-13(10-12)23(29
    )30)22-17-6-1-2-7-18(17)3
    1-14-8-9-15(20(25)26)16(1
    1-14)21(27)28/h1-11H,(H,2
    2,24)(H,25,26)(H,27,28);
    NAQUAVBNIYTIIS-UHFFFAOYSA-N    		 c1ccc(c(c1)NC(=O)c2cccc(c2)[N+](=O)[O-])
    Oc3ccc(c(c3)C(=O)O)C(=O)O; OC(=O)c1ccc(O
    c2ccccc2NC(=O)c3cccc(c3)[N+]([O-])=O)cc1
    C(O)=O; [O-][N+](=O)c1cccc(c1)C(=O)Nc3cc
    ccc3Oc2ccc(C(=O)O)c(C(=O)O)c2    		 4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID
    1476 195
    CHEMBL331057
    DB03067
    ZINC000003935929    		 1 C28 H18 N4 O11 InChI=1S/C28H18N4O11/c33-
    25(15-3-1-5-18(11-15)31(3
    9)40)29-17-7-10-24(43-20-
    8-9-21(27(35)36)22(14-20)
    28(37)38)23(13-17)30-26(3
    4)16-4-2-6-19(12-16)32(41
    )42/h1-14H,(H,29,33)(H,30
    ,34)(H,35,36)(H,37,38);
    VFYAZSTYKPFSFL-UHFFFAOYSA-N    		 c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2ccc(c(c2
    )NC(=O)c3cccc(c3)[N+](=O)[O-])Oc4ccc(c(c
    4)C(=O)O)C(=O)O; [O-][N+](=O)c1cccc(c1)C
    (=O)Nc3ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(c
    3)NC(=O)c4cccc([N+]([O-])=O)c4; OC(=O)c1
    ccc(Oc2ccc(NC(=O)c3cccc(c3)[N+]([O-])=O)
    cc2NC(=O)c4cccc(c4)[N+]([O-])=O)cc1C(O)=
    O    		 4-{2,4-BIS[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID
    1477 196
    CHEMBL192154
    DB06875
    ZINC000003816518    		 2 C17 H10 F N O2 InChI=1S/C17H10FNO2/c18-1
    6-7-10(2-4-17(16)21)12-5-
    11-1-3-14(20)8-15(11)13(6
    -12)9-19/h1-8,20-21H;
    NSSOSHDCWCMNDM-UHFFFAOYSA-N    		 Fc3cc(c2cc1ccc(O)cc1c(C#N)c2)ccc3O; Oc1c
    cc2cc(cc(C#N)c2c1)c3ccc(O)c(F)c3; c1cc(c
    c2c1cc(cc2C#N)c3ccc(c(c3)F)O)O    		 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE
    1478 197
    CHEMBL358866
    DB03268
    ZINC000014880680    		 1 C32 H33 N3 O6 InChI=1S/C32H33N3O6/c1-21
    (37)33-29(18-23-12-15-27(
    32(40)41)26(17-23)20-36)3
    0(38)34-28-9-5-6-16-35(31
    (28)39)19-22-10-13-25(14-
    11-22)24-7-3-2-4-8-24/h2-
    4,7-8,10-15,17,20,28-29H,
    5-6,9,16,18-19H2,1H3,(H,3
    3,37)(H,34,38)(H,40,41)/t
    28-,29-/m0/s1;
    WKTQBTSOHBKBRW-VMPREFPWSA-N    		 CC(=O)N[CH](Cc1ccc(C(O)=O)c(C=O)c1)C(=O)
    N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O; CC
    (=O)N[C@@H](Cc1ccc(C(O)=O)c(C=O)c1)C(=O)
    N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O; O
    =Cc1cc(ccc1C(=O)O)CC(NC(=O)C)C(=O)NC4C(=
    O)N(Cc3ccc(c2ccccc2)cc3)CCCC4; CC(=O)NC(
    Cc1ccc(c(c1)C=O)C(=O)O)C(=O)NC2CCCCN(C2=
    O)Cc3ccc(cc3)c4ccccc4; CC(=O)N[C@@H](Cc1
    ccc(c(c1)C=O)C(=O)O)C(=O)N[C@H]2CCCCN(C2
    =O)Cc3ccc(cc3)c4ccccc4    		 4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID;
    RU82197
    1479 198
    CHEMBL63560
    DB02932
    ZINC000000538564    		 11 C18 H14 F4 N2 O4 S InChI=1S/C18H14F4N2O4S/c1
    -17(26,10-29(27,28)14-6-3
    -12(19)4-7-14)16(25)24-13
    -5-2-11(9-23)15(8-13)18(2
    0,21)22/h2-8,26H,10H2,1H3
    ,(H,24,25)/t17-/m0/s1;
    LKJPYSCBVHEWIU-KRWDZBQOSA-N    		 O=C(Nc1cc(c(C#N)cc1)C(F)(F)F)C(O)(C)CS(=
    O)(=O)c2ccc(F)cc2; C[C@](CS(=O)(=O)c1ccc
    (cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O;
    C[C](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc
    2ccc(C#N)c(c2)C(F)(F)F; C[C@](O)(C[S](=O
    )(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(
    F)(F)F; CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)N
    c2ccc(c(c2)C(F)(F)F)C#N)O    		 R-BICALUTAMIDE;
    (2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUOROPHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE
    1480 199
    DB06876
    ZINC000016051756    		 1 C24 H24 N6 O InChI=1S/C24H24N6O/c1-29-
    9-11-30(12-10-29)20-6-4-1
    7(5-7-20)19-13-21-22(16-2
    7-23(21)26-15-19)28-24(31
    )18-3-2-8-25-14-18/h2-8,1
    3-16H,9-12H2,1H3,(H,26,27
    )(H,28,31);
    YJWJKKXGAPWLGT-UHFFFAOYSA-N    		 O=C(c1cccnc1)Nc3c2cc(cnc2nc3)c4ccc(cc4)N
    5CCN(C)CC5; CN1CCN(CC1)c2ccc(cc2)c3cnc4[
    nH]cc(NC(=O)c5cccnc5)c4c3; CN1CCN(CC1)c2
    ccc(cc2)c3cc4c(c[nH]c4nc3)NC(=O)c5cccnc5    		 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE
    1481 19A
    CHEMBL219841
    DB06877
    ZINC000020149026    		 1 C16 H16 N4 O InChI=1S/C16H16N4O/c1-20(
    2)16(21)14-8-12(9-17-14)1
    5-13(10-18-19-15)11-6-4-3
    -5-7-11/h3-10,17H,1-2H3,(
    H,18,19);
    OPBUUQBZKJSWTN-UHFFFAOYSA-N    		 CN(C)C(=O)c1cc(c[nH]1)c2c(c[nH]n2)c3cccc
    c3; CN(C)C(=O)c1[nH]cc(c1)c2n[nH]cc2c3cc
    ccc3; O=C(N(C)C)c3cc(c2nncc2c1ccccc1)cn3    		 N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE
    1482 19B
    CHEMBL485285
    ZINC000003938229    		 1 C30 H32 N4 O3 InChI=1S/C30H32N4O3/c1-20
    -5-6-23(30(35)32-24-3-2-4
    -25(19-24)34-13-15-36-16-
    14-34)17-27(20)22-7-8-26-
    28(18-22)37-33-29(26)21-9
    -11-31-12-10-21/h2-8,17-1
    9,21,31H,9-16H2,1H3,(H,32
    ,35);
    UVUGBBNUQBSROH-UHFFFAOYSA-N    		 O=C(c4ccc(c(c2ccc1c(noc1c2)C3CCNCC3)c4)C
    )Nc6cc(N5CCOCC5)ccc6; Cc1ccc(cc1c2ccc3c(
    c2)onc3C4CCNCC4)C(=O)Nc5cccc(c5)N6CCOCC6
    ; Cc1ccc(cc1c2ccc3c(onc3C4CCNCC4)c2)C(=O
    )Nc5cccc(c5)N6CCOCC6    		 4-methyl-N-(3-morpholin-4-ylphenyl)-3-(3-piperidin-4-yl-1,2-benzisoxazol-6-yl)benzamide
    1483 19C 1 C15 H11 Cl F N O3 InChI=1S/C15H10ClFNO3/c16
    -10-5-8(1-3-11(10)17)6-18
    -7-9-2-4-12(19)14(20)13(9
    )15(18)21/h1-5,7,19-20H,6
    H2;
    RQCBFFCDRRWWOU-UHFFFAOYSA-N    		 Oc1ccc2CN(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O; c
    1cc(c(cc1CN2Cc3ccc(c(c3C2=O)O)O)Cl)F    		 2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxidanyl)isoindol-1-one
    1484 19D
    ZINC000263620589    		 1 C11 H16 F N O8 InChI=1S/C11H16FNO8/c1-3(
    15)13-5-6(17)9(12)11(10(1
    8)19)20-7(4(16)2-14)8(5)2
    1-11/h4-9,14,16-17H,2H2,1
    H3,(H,13,15)(H,18,19)/t4-
    ,5-,6-,7-,8-,9-,11-/m1/s1;
    JCWSZUBTEOFKAD-DAXAGCIGSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@@]2(O[C@H]1
    [C@H](O2)[C@@H](CO)O)C(=O)O)F)O; CC(=O)N
    [CH]1[CH](O)[CH](F)[C]2(O[CH]([CH](O)CO)
    [CH]1O2)C(O)=O; CC(=O)NC1C(C(C2(OC1C(O2)
    C(CO)O)C(=O)O)F)O; O=C(O)C12OC(C(O1)C(NC
    (=O)C)C(O)C2F)C(O)CO; CC(=O)N[C@@H]1[C@@
    H](O)[C@@H](F)[C@]2(O[C@H]([C@H](O)CO)[C
    @@H]1O2)C(O)=O    		 (1R,2R,3R,4R,5R,7R)-2-(acetylamino)-7-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
    1485 19E
    ZINC000058631971    		 1 C16 H11 Cl N2 O InChI=1S/C16H11ClN2O/c1-8
    -7-18-16(17)14-13-11-4-3-
    10(20)6-9(11)2-5-12(13)19
    -15(8)14/h2-7,19-20H,1H3;
    WGZZCINOMPRGRY-UHFFFAOYSA-N    		 Cc1cnc(c2c1[nH]c3c2c4ccc(cc4cc3)O)Cl; Cc
    1cnc(Cl)c2c1[nH]c3ccc4cc(O)ccc4c23; Clc4
    ncc(c3c4c1c(ccc2cc(O)ccc12)n3)C    		 11-chloro-8-methyl-7H-benzo[e]pyrido[4,3-b]indol-3-ol
    1486 19F
    CHEMBL370962
    ZINC000000596596    		 7 C27 H32 N4 O4 InChI=1S/C27H32N4O4/c1-17
    -25-27(33)29-24(16-20-13-
    14-22(34-3)23(15-20)35-4)
    30-31(25)26(28-17)21(18(2
    )32)12-8-11-19-9-6-5-7-10
    -19/h5-7,9-10,13-15,18,21
    ,32H,8,11-12,16H2,1-4H3,(
    H,29,30,33)/t18-,21+/m1/s
    1;
    MYTWFJKBZGMYCS-NQIIRXRSSA-N    		 COc1ccc(CC2=Nn3c(nc(C)c3C(=O)N2)[C@@H](C
    CCc4ccccc4)[C@@H](C)O)cc1OC; Cc1c2n(c(n1
    )[C@@H](CCCc3ccccc3)[C@@H](C)O)N=C(NC2=O
    )Cc4ccc(c(c4)OC)OC; COc1ccc(CC2=Nn3c(nc(
    C)c3C(=O)N2)[CH](CCCc4ccccc4)[CH](C)O)cc
    1OC; O=C1c3c(nc(n3N=C(N1)Cc2ccc(OC)c(OC)
    c2)C(CCCc4ccccc4)C(O)C)C; Cc1c2n(c(n1)C(
    CCCc3ccccc3)C(C)O)N=C(NC2=O)Cc4ccc(c(c4)
    OC)OC    		 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one;
    BAY60-7550
    1487 19G
    CHEMBL2314173
    ZINC000095543913    		 12 C20 H19 Cl O3 S InChI=1S/C20H19ClO3S/c1-1
    2-10-14(11-13(2)18(12)21)
    24-9-5-7-16-15-6-3-4-8-17
    (15)25-19(16)20(22)23/h3-
    4,6,8,10-11H,5,7,9H2,1-2H
    3,(H,22,23);
    GFWMYYSJLSUPMD-UHFFFAOYSA-N    		 Clc3c(cc(OCCCc1c2ccccc2sc1C(=O)O)cc3C)C;
    Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3sc2C(=O)O
    ; Cc1cc(OCCCc2c(sc3ccccc23)C(O)=O)cc(C)c
    1Cl    		 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid
    1488 19H
    CHEMBL2314209
    ZINC000095596013    		 7 C20 H19 Cl2 N O3 InChI=1S/C20H19Cl2NO3/c1-
    11-8-14(9-12(2)18(11)22)2
    6-7-3-4-16-15-6-5-13(21)1
    0-17(15)23-19(16)20(24)25
    /h5-6,8-10,23H,3-4,7H2,1-
    2H3,(H,24,25);
    MCMWRWKXPXXZAS-UHFFFAOYSA-N    		 Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(O)=O)c
    c(C)c1Cl; Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(cc
    3[nH]c2C(=O)O)Cl; Clc3c(cc(OCCCc2c1ccc(C
    l)cc1nc2C(=O)O)cc3C)C    		 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid
    1489 19J
    ZINC000095920653    		 1 C11 H11 N7 O5 InChI=1S/C11H11N7O5/c12-1
    1-17-8-7(10(23)18-11)14-1
    -4(16-8)9(22)15-2-5(19)13
    -3-6(20)21/h1H,2-3H2,(H,1
    3,19)(H,15,22)(H,20,21)(H
    3,12,16,17,18,23);
    WMBGGQNJJUXOQV-UHFFFAOYSA-N    		 NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)NCC(O)
    =O; c1c(nc2c(n1)C(=O)N=C(N2)N)C(=O)NCC(=
    O)NCC(=O)O    		 2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]ethanoic acid
    1490 19K
    CHEMBL295484
    ZINC000003816085    		 1 C17 H18 N6 O2 S InChI=1S/C17H18N6O2S/c1-1
    0-16(26-11(2)19-10)13-7-8
    -18-17(21-13)20-12-5-6-14
    (22(3)4)15(9-12)23(24)25/
    h5-9H,1-4H3,(H,18,20,21);
    MYHBMTAGTIOCHM-UHFFFAOYSA-N    		 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(c(c3)[N+](
    =O)[O-])N(C)C; [O-][N+](=O)c1c(N(C)C)ccc
    (c1)Nc3nc(c2sc(nc2C)C)ccn3; CN(C)c1ccc(N
    c2nccc(n2)c3sc(C)nc3C)cc1[N+]([O-])=O    		 N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine
    1491 19L
    CHEMBL2314129
    ZINC000095597875    		 1 C21 H20 N8 O6 InChI=1S/C21H20N8O6/c22-2
    1-28-16-15(19(33)29-21)24
    -7-13(25-16)17(31)27-14(8
    -30)18(32)26-12(20(34)35)
    5-9-6-23-11-4-2-1-3-10(9)
    11/h1-4,6-7,12,14,23,30H,
    5,8H2,(H,26,32)(H,27,31)(
    H,34,35)(H3,22,25,28,29,3
    3)/t12-,14-/m0/s1;
    PVENGVGTXKBGQJ-JSGCOSHPSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CO
    )NC(=O)c3cnc4c(n3)NC(=NC4=O)N; NC1=NC(=O
    )c2ncc(nc2N1)C(=O)N[C@@H](CO)C(=O)N[C@@H
    ](Cc3c[nH]c4ccccc34)C(O)=O; NC1=NC(=O)c2
    ncc(nc2N1)C(=O)N[CH](CO)C(=O)N[CH](Cc3c[
    nH]c4ccccc34)C(O)=O; c1ccc2c(c1)c(c[nH]2
    )C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)c3c
    nc4c(n3)NC(=NC4=O)N    		 (2S)-2-[[(2S)-2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
    1492 19M
    CHEMBL2314130
    ZINC000095598375    		 1 C27 H26 N8 O6 InChI=1S/C27H26N8O6/c28-2
    7-34-22-21(25(39)35-27)29
    -13-19(32-22)23(37)30-14-
    20(36)31-17(11-15-7-3-1-4
    -8-15)24(38)33-18(26(40)4
    1)12-16-9-5-2-6-10-16/h1-
    10,13,17-18H,11-12,14H2,(
    H,30,37)(H,31,36)(H,33,38
    )(H,40,41)(H3,28,32,34,35
    ,39)/t17-,18-/m0/s1;
    ANWDLDKKFUMOHP-ROUUACIJSA-N    		 NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[CH](
    Cc3ccccc3)C(=O)N[CH](Cc4ccccc4)C(O)=O; c
    1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)
    C(=O)O)NC(=O)CNC(=O)c3cnc4c(n3)NC(=NC4=O
    )N; NC1=NC(=O)c2ncc(nc2N1)C(=O)NCC(=O)N[
    C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C
    (O)=O; c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(
    =O)O)NC(=O)CNC(=O)c3cnc4c(n3)NC(=NC4=O)N    		 (2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-1H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid
    1493 19N
    ZINC000096927709    		 1 C6 H17 N4 O3 P InChI=1S/C6H17N4O3P/c7-5(
    14(11,12)13)3-1-2-4-10-6(
    8)9/h5H,1-4,7H2,(H4,8,9,1
    0)(H2,11,12,13)/t5-/m1/s1;
    GAZYHWYZAQCLLA-RXMQYKEDSA-N    		 N[C@@H](CCCCNC(N)=N)[P](O)(O)=O; O=P(O)(
    O)C(N)CCCCNC(=[N@H])N; C(CCNC(=N)N)CC(N)
    P(=O)(O)O; [H]/N=C(\N)/NCCCC[C@H](N)P(=O
    )(O)O; N[CH](CCCCNC(N)=N)[P](O)(O)=O    		 [(1R)-1-amino-5-carbamimidamidopentyl]phosphonic acid
    1494 19O 0 C44 H36 O6 P2 InChI=1S/C44H36O6P2/c45-5
    1(46,47)17-39-41-35-15-36
    (32-12-28-24-9-23(27(28)1
    1-31(32)35)19-5-1-2-6-20(
    19)24)42(41)40(18-52(48,4
    9)50)44-38-16-37(43(39)44
    )33-13-29-25-10-26(30(29)
    14-34(33)38)22-8-4-3-7-21
    (22)25/h1-8,11-14,23-26,3
    5-38H,9-10,15-18H2,(H2,45
    ,46,47)(H2,48,49,50)/t23-
    ,24+,25+,26-,35-,36+,37+,
    38-;
    UBHAUWHHYDSDPY-OFHRGMLRSA-N    		 O[P](O)(=O)Cc1c2[C@H]3C[C@H](c4cc5[C@@H]
    6C[C@@H](c7ccccc67)c5cc34)c2c(C[P](O)(O)
    =O)c8[C@H]9C[C@H](c%10cc%11[C@@H]%12C[C@
    @H](c%13ccccc%12%13)c%11cc9%10)c18; O=P(
    O)(O)Cc1c9c(c(c3c1C4c2cc6c(cc2C3C4)C7c5c
    cccc5C6C7)CP(=O)(O)O)C%10c8cc%12c(cc8C9C
    %10)C%13c%11ccccc%11C%12C%13; O[P](O)(=O
    )Cc1c2[CH]3C[CH](c4cc5[CH]6C[CH](c7ccccc
    67)c5cc34)c2c(C[P](O)(O)=O)c8[CH]9C[CH](
    c%10cc%11[CH]%12C[CH](c%13ccccc%12%13)c%
    11cc9%10)c18    		 Natrium-(5,7 ,9 ,11 ,16 ,18 ,20 ,22 )-5,7,9,11,16,18,20,22-octahydro-5,22:7,20:9,18:11,16-tetramethanononacen-8,19-bisphosphate;
    [(1R,5S,9S,16R,20R,24S,28S,35R)-tridecacyclo[22.14.1.1~5,20~.1~9,16~.1~28,35~.0~2,23~.0~4,21~.0~6,19~.0~8,17~.0~10,15~.0~25,38~.0~27,36~.0~29,34~]dotetraconta-2(23),3,6(19),7,10,12,14,17,21,25(38),26,29,31,33,36-pentadecaene-3,22-diyldimethanediyl]bis(phosphonic acid)
    1495 19P
    CHEMBL2331664
    ZINC000068245474    		 1 C24 H26 N6 O3 InChI=1S/C24H26N6O3/c1-14
    -4-5-16(12-25-14)18-6-7-1
    9-21(27-18)22-20(13-26-19
    )28(3)24(33)30(22)17-8-10
    -29(11-9-17)23(32)15(2)31
    /h4-7,12-13,15,17,31H,8-1
    1H2,1-3H3/t15-/m0/s1;
    GACQNUHFDBEIQH-HNNXBMFYSA-N    		 Cc1ccc(cn1)c2ccc3c(n2)c4c(cn3)N(C(=O)N4C
    5CCN(CC5)C(=O)C(C)O)C; Cc1ccc(cn1)c2ccc3
    c(n2)c4c(cn3)N(C(=O)N4C5CCN(CC5)C(=O)[C@
    H](C)O)C; C[CH](O)C(=O)N1CC[CH](CC1)N2C(
    =O)N(C)c3cnc4ccc(nc4c23)c5ccc(C)nc5; C[C
    @H](O)C(=O)N1CC[C@@H](CC1)N2C(=O)N(C)c3c
    nc4ccc(nc4c23)c5ccc(C)nc5; O=C(N5CCC(N3C
    (=O)N(c2cnc1ccc(nc1c23)c4ccc(nc4)C)C)CC5
    )C(O)C    		 1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one
    1496 19Q
    CHEMBL2325904
    ZINC000095582813    		 1 C15 H20 N4 O2 InChI=1S/C15H20N4O2/c1-8(
    15(2,3)21)18-14(20)10-6-1
    6-13-12(10)19-11(7-17-13)
    9-4-5-9/h6-9,21H,4-5H2,1-
    3H3,(H,16,17)(H,18,20)/t8
    -/m0/s1;
    ODYYFDDUIDLRBK-QMMMGPOBSA-N    		 C[CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)
    (C)O; C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C3C
    C3)C(C)(C)O; CC(C(C)(C)O)NC(=O)c1c[nH]c2
    c1nc(cn2)C3CC3; C[C@@H](C(C)(C)O)NC(=O)c
    1c[nH]c2c1nc(cn2)C3CC3; O=C(c2c1nc(cnc1n
    c2)C3CC3)NC(C)C(O)(C)C    		 2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
    1497 19R
    CHEMBL2325905
    ZINC000095585780    		 1 C15 H20 N4 O2 InChI=1S/C15H20N4O2/c1-8(
    15(2,3)21)18-14(20)10-6-1
    6-13-12(10)19-11(7-17-13)
    9-4-5-9/h6-9,21H,4-5H2,1-
    3H3,(H,16,17)(H,18,20)/t8
    -/m1/s1;
    ODYYFDDUIDLRBK-MRVPVSSYSA-N    		 C[CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)
    (C)O; C[C@H](C(C)(C)O)NC(=O)c1c[nH]c2c1n
    c(cn2)C3CC3; CC(C(C)(C)O)NC(=O)c1c[nH]c2
    c1nc(cn2)C3CC3; C[C@@H](NC(=O)c1c[nH]c2n
    cc(nc12)C3CC3)C(C)(C)O; O=C(c2c1nc(cnc1n
    c2)C3CC3)NC(C)C(O)(C)C    		 2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
    1498 19S
    CHEMBL2325909
    ZINC000095585633    		 1 C18 H23 N5 O2 InChI=1S/C18H23N5O2/c1-11
    (18(25)23-7-3-2-4-8-23)21
    -17(24)13-9-19-16-15(13)2
    2-14(10-20-16)12-5-6-12/h
    9-12H,2-8H2,1H3,(H,19,20)
    (H,21,24)/t11-/m1/s1;
    STEKXUJMQOKLQV-LLVKDONJSA-N    		 C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(
    =O)N4CCCCC4; O=C(N1CCCCC1)C(NC(=O)c3c2nc
    (cnc2nc3)C4CC4)C; C[C@H](C(=O)N1CCCCC1)N
    C(=O)c2c[nH]c3c2nc(cn3)C4CC4; CC(C(=O)N1
    CCCCC1)NC(=O)c2c[nH]c3c2nc(cn3)C4CC4; C[
    CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(=O)N
    4CCCCC4    		 2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
    1499 19T
    CHEMBL1782306
    ZINC000034805518    		 1 C19 H18 Cl N3 O2 S InChI=1S/C19H18ClN3O2S/c1
    -3-14-11(2)21-19(15-8-9-1
    6(20)26-15)23-18(14)22-13
    -6-4-12(5-7-13)10-17(24)2
    5/h4-9H,3,10H2,1-2H3,(H,2
    4,25)(H,21,22,23);
    FDVSPBLZPJMXFV-UHFFFAOYSA-N    		 CCc1c(C)nc(nc1Nc2ccc(CC(O)=O)cc2)c3sc(Cl
    )cc3; Clc3sc(c2nc(Nc1ccc(cc1)CC(=O)O)c(c
    (n2)C)CC)cc3; CCc1c(nc(nc1Nc2ccc(cc2)CC(
    =O)O)c3ccc(s3)Cl)C    		 (4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)acetic acid
    1500 19U
    CHEMBL1198130
    DB06878
    ZINC000039024307    		 1 C16 H22 Cl N3 O2 InChI=1S/C16H22ClN3O2/c1-
    2-13(18)16(22)20-8-4-7-14
    (20)15(21)19-10-11-5-3-6-
    12(17)9-11/h3,5-6,9,13-14
    H,2,4,7-8,10,18H2,1H3,(H,
    19,21)/t13-,14+/m1/s1;
    OTYYXGRJXJFTCD-KGLIPLIRSA-N    		 O=C(NCc1cccc(Cl)c1)C2N(C(=O)C(N)CC)CCC2;
    CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cccc(c
    2)Cl)N; CCC(C(=O)N1CCCC1C(=O)NCc2cccc(c2
    )Cl)N; CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N
    Cc2cccc(Cl)c2; CC[CH](N)C(=O)N1CCC[CH]1C
    (=O)NCc2cccc(Cl)c2    		 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide
    1501 19V 6 C33 H45 N7 O2 InChI=1S/C33H45N7O2/c1-32
    (2,3)38-12-10-37(11-13-38
    )25-8-9-28(35-21-25)39-14
    -15-40(27-7-5-4-6-26(27)3
    9)31(42)36-29-23-16-22-17
    -24(29)20-33(18-22,19-23)
    30(34)41/h4-9,21-24,29H,1
    0-20H2,1-3H3,(H2,34,41)(H
    ,36,42)/t22-,23-,24+,29-,
    33-;
    RZUKTDWPBQOSBE-PKZLOJIYSA-N    		 CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(C(=O)N
    C4[CH]5CC6C[CH]4CC(C6)(C5)C(N)=O)c7ccccc
    37; CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(c4
    c3cccc4)C(=O)NC5[C@@H]6CC7C[C@H]5CC(C6)(
    C7)C(=O)N; CC(C)(C)N1CCN(CC1)c2ccc(nc2)N
    3CCN(c4c3cccc4)C(=O)NC5C6CC7CC5CC(C7)(C6
    )C(=O)N; O=C(N)C71CC6CC(C1)C(NC(=O)N5c2c
    cccc2N(c4ncc(N3CCN(C(C)(C)C)CC3)cc4)CC5)
    C(C6)C7; CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3C
    CN(C(=O)NC4[C@H]5CC6C[C@@H]4CC(C6)(C5)C(
    N)=O)c7ccccc37    		 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide
    1502 19W
    ZINC000058534155    		 0 C5 H12 N2 O3 InChI=1S/C5H12N2O3/c6-4(5
    (8)9)2-1-3-10-7/h4H,1-3,6
    -7H2,(H,8,9)/t4-/m0/s1;
    GFOZTGXHZSBIOB-BYPYZUCNSA-N    		 NOCCC[C@H](N)C(O)=O; C(C[C@@H](C(=O)O)N)
    CON; NOCCC[CH](N)C(O)=O; C(CC(C(=O)O)N)C
    ON; O=C(O)C(N)CCCON    		 5-(aminooxy)-L-norvaline
    1503 19X
    ZINC000095921199    		 2 C20 H19 Cl N6 O S InChI=1S/C20H19ClN6OS/c1-
    2-14-16(21)15-17(24-14)25
    -20(26-18(15)27-6-5-11(22
    )9-27)29-12-4-3-10-8-23-1
    9(28)13(10)7-12/h3-4,7-8,
    11H,2,5-6,9,22H2,1H3,(H,2
    4,25,26)/t11-/m1/s1;
    MFHNBYVWNDLIQC-LLVKDONJSA-N    		 CCc1c(c2c([nH]1)nc(nc2N3CCC(C3)N)Sc4ccc5
    c(c4)C(=O)N=C5)Cl; CCc1c(c2c([nH]1)nc(nc
    2N3CC[C@H](C3)N)Sc4ccc5c(c4)C(=O)N=C5)Cl
    ; CCc1[nH]c2nc(Sc3ccc4C=NC(=O)c4c3)nc(N5
    CC[CH](N)C5)c2c1Cl; O=C5N=Cc4c5cc(Sc1nc3
    c(c(n1)N2CCC(N)C2)c(Cl)c(n3)CC)cc4; CCc1
    [nH]c2nc(Sc3ccc4C=NC(=O)c4c3)nc(N5CC[C@@
    H](N)C5)c2c1Cl    		 6-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1H-isoindol-1-one
    1504 19Y
    CHEMBL2331853
    ZINC000095588400    		 10 C15 H14 N4 O2 S InChI=1S/C15H14N4O2S/c1-3
    -11-10(8-20)12-13(17-11)1
    8-15(19-14(12)21-2)22-9-5
    -4-6-16-7-9/h4-8H,3H2,1-2
    H3,(H,17,18,19);
    LEMXQPJEGCAOFY-UHFFFAOYSA-N    		 O=Cc3c1c(nc(nc1OC)Sc2cccnc2)nc3CC; CCc1c
    (c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O; CCc1[
    nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O    		 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
    1505 19Z
    CHEMBL1728427    		 1 C14 H13 N3 O4 InChI=1S/C14H13N3O4/c15-1
    4(19)12-7-10(17(20)21)3-6
    -13(12)16-8-9-1-4-11(18)5
    -2-9/h1-7,16,18H,8H2,(H2,
    15,19);
    MCZVEVRDKZUUIN-UHFFFAOYSA-N    		 [O-][N+](=O)c2ccc(NCc1ccc(O)cc1)c(C(=O)N
    )c2; c1cc(ccc1CNc2ccc(cc2C(=O)N)[N+](=O)
    [O-])O; NC(=O)c1cc(ccc1NCc2ccc(O)cc2)[N+
    ]([O-])=O    		 2-[(4-hydroxybenzyl)amino]-5-nitrobenzamide
    1506 1A0
    CHEMBL2331855
    ZINC000095591180    		 1 C19 H19 Cl N8 S InChI=1S/C19H19ClN8S/c1-2
    -12-15(20)14-17(25-12)26-
    19(27-18(14)28-6-3-10(21)
    9-28)29-11-7-13-16(24-8-1
    1)23-5-4-22-13/h4-5,7-8,1
    0H,2-3,6,9,21H2,1H3,(H,25
    ,26,27)/t10-/m1/s1;
    WXCUMDKJRMUULE-SNVBAGLBSA-N    		 CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N5CC[C@@
    H](N)C5)c2c1Cl; CCc1[nH]c2nc(Sc3cnc4nccn
    c4c3)nc(N5CC[CH](N)C5)c2c1Cl; Clc2c1c(nc
    (nc1nc2CC)Sc3cc4nccnc4nc3)N5CCC(N)C5; CC
    c1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc
    5c(nccn5)nc4)Cl; CCc1c(c2c([nH]1)nc(nc2N
    3CCC(C3)N)Sc4cc5c(nccn5)nc4)Cl    		 (3R)-1-[5-chloro-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
    1507 1A1
    ZINC000095920782    		 4 C17 H13 N7 O S InChI=1S/C17H13N7OS/c25-1
    4(10-3-4-10)22-17-21-13(2
    4-7-6-19-9-24)12-16(23-17
    )26-15(20-12)11-2-1-5-18-
    8-11/h1-2,5-10H,3-4H2,(H,
    21,22,23,25);
    GEKYZKWDAFEGJJ-UHFFFAOYSA-N    		 O=C(Nc1nc2sc(nc2c(n1)n3ccnc3)c4cccnc4)C5
    CC5; c1cc(cnc1)c2nc3c(nc(nc3s2)NC(=O)C4C
    C4)n5ccnc5; O=C(Nc1nc(c2nc(sc2n1)c3cccnc
    3)n4ccnc4)C5CC5    		 N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide
    1508 1A2
    DB06879
    ZINC000039187980    		 2 C21 H22 F2 N6 O InChI=1S/C21H22F2N6O/c1-2
    -29-18-16(23)6-5-15(22)17
    (18)19(25)27-21(29)7-9-28
    (10-8-21)20(30)13-3-4-14(
    11-24)26-12-13/h5-6,12H,2
    -4,7-10H2,1H3,(H2,25,27);
    QCFIRACCCDFXIP-UHFFFAOYSA-N    		 CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4
    =CN=C(CC4)C#N)N; CCN1c2c(ccc(c2C(=NC13CC
    N(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F; N#CC4=
    NC=C(C(=O)N3CCC2(N=C(c1c(c(F)ccc1F)N2CC)
    N)CC3)CC4    		 5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE
    1509 1A3
    CHEMBL2349347
    ZINC000095605554    		 1 C16 H14 N2 O3 S2 InChI=1S/C16H14N2O3S2/c19
    -16-17-15(10-22-16)13-7-4
    -8-14(9-13)18-23(20,21)11
    -12-5-2-1-3-6-12/h1-10,18
    H,11H2,(H,17,19);
    UZACLOFDRFURFZ-UHFFFAOYSA-N    		 c1ccc(cc1)CS(=O)(=O)Nc2cccc(c2)C3=CSC(=O
    )N3; O=C3SC=C(c2cc(NS(=O)(=O)Cc1ccccc1)c
    cc2)N3; O=C1NC(=CS1)c2cccc(N[S](=O)(=O)C
    c3ccccc3)c2    		 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide
    1510 1A4
    CHEMBL2349349
    ZINC000095605059    		 1 C13 H10 N2 O3 S3 InChI=1S/C13H10N2O3S3/c16
    -13-14-11(8-20-13)9-3-1-4
    -10(7-9)15-21(17,18)12-5-
    2-6-19-12/h1-8,15H,(H,14,
    16);
    PSOFLBHWUXTHTE-UHFFFAOYSA-N    		 O=C1NC(=CS1)c2cccc(N[S](=O)(=O)c3sccc3)c
    2; O=C3SC=C(c2cc(NS(=O)(=O)c1sccc1)ccc2)
    N3; c1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(
    =O)N3    		 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
    1511 1A5
    ZINC000017117895    		 1 C10 H10 N2 O3 InChI=1S/C10H10N2O3/c11-9
    (13)7-1-3-8(4-2-7)12-5-6-
    15-10(12)14/h1-4H,5-6H2,(
    H2,11,13);
    JCCXXVVOGZSZPQ-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N)N2CCOC2=O; O=C(c2ccc(N1C
    (=O)OCC1)cc2)N; NC(=O)c1ccc(cc1)N2CCOC2=
    O    		 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
    1512 1A6 1 C11 H10 N4 O S InChI=1S/C11H10N4OS/c1-8-
    6-9(16-14-8)7-17-11-13-12
    -10-4-2-3-5-15(10)11/h2-6
    H,7H2,1H3;
    OHGHXAMWUPRSET-UHFFFAOYSA-N    		 S(c1nnc2ccccn12)Cc3onc(c3)C; Cc1cc(on1)C
    Sc2nnc3n2cccc3; Cc1cc(CSc2nnc3ccccn23)on
    1    		 3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine
    1513 1A7
    CHEMBL3409981
    ZINC000034669942    		 1 C9 H6 F N O S InChI=1S/C9H6FNOS/c10-7-4
    -2-1-3-6(7)8-5-13-9(12)11
    -8/h1-5H,(H,11,12);
    WPBUAOKGWQBCMU-UHFFFAOYSA-N    		 c1ccc(c(c1)C2=CSC(=O)N2)F; O=C2SC=C(c1c(
    F)cccc1)N2; Fc1ccccc1C2=CSC(=O)N2    		 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one
    1514 1A8
    CHEMBL2349462
    ZINC000095601533    		 1 C17 H17 N3 O4 S3 InChI=1S/C17H17N3O4S3/c1-
    2-4-15(21)18-12-7-11(14-1
    0-26-17(22)19-14)8-13(9-1
    2)20-27(23,24)16-5-3-6-25
    -16/h3,5-10,20H,2,4H2,1H3
    ,(H,18,21)(H,19,22);
    KWWYOIOTRAVAHK-UHFFFAOYSA-N    		 CCCC(=O)Nc1cc(cc(c1)NS(=O)(=O)c2cccs2)C3
    =CSC(=O)N3; O=C3SC=C(c2cc(NS(=O)(=O)c1sc
    cc1)cc(NC(=O)CCC)c2)N3; CCCC(=O)Nc1cc(N[
    S](=O)(=O)c2sccc2)cc(c1)C3=CSC(=O)N3    		 N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}butanamide
    1515 1A9
    CHEMBL2349362
    ZINC000095605815    		 1 C22 H25 N3 O4 S3 InChI=1S/C22H25N3O4S3/c26
    -20(9-8-15-5-2-1-3-6-15)2
    3-17-11-16(19-14-31-22(27
    )24-19)12-18(13-17)25-32(
    28,29)21-7-4-10-30-21/h4,
    7,10-15,25H,1-3,5-6,8-9H2
    ,(H,23,26)(H,24,27);
    WAUBHBSWJBQJEK-UHFFFAOYSA-N    		 O=C(CCC1CCCCC1)Nc2cc(N[S](=O)(=O)c3sccc3
    )cc(c2)C4=CSC(=O)N4; c1cc(sc1)S(=O)(=O)N
    c2cc(cc(c2)NC(=O)CCC3CCCCC3)C4=CSC(=O)N4
    ; O=C4SC=C(c3cc(NS(=O)(=O)c1sccc1)cc(NC(
    =O)CCC2CCCCC2)c3)N4    		 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide
    1516 1AA
    ZINC000058660733    		 12 C18 H24 N4 O13 P2 InChI=1S/C18H24N4O13P2/c1
    9-11-4-2-1-3-10(11)17(25)
    31-7-8-32-36(27,28)35-37(
    29,30)33-9-12-14(23)15(24
    )16(34-12)22-6-5-13(20)21
    -18(22)26/h1-6,12,14-16,2
    3-24H,7-9,19H2,(H,27,28)(
    H,29,30)(H2,20,21,26)/t12
    -,14-,15-,16-/m1/s1;
    PGXVRIOOHRVKLC-DTZQCDIJSA-N    		 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O
    )(=O)O[P@@](O)(=O)OCCOC(=O)c3ccccc3N)[C@
    @H](O)[C@H]2O; c1ccc(c(c1)C(=O)OCCOP(=O)
    (O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N
    )O)O)N; NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P
    ](O)(=O)O[P](O)(=O)OCCOC(=O)c3ccccc3N)[C
    H](O)[CH]2O; c1ccc(c(c1)C(=O)OCCO[P@@](=
    O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([
    C@@H](O2)N3C=CC(=NC3=O)N)O)O)N; O=P(O)(O
    CCOC(=O)c1ccccc1N)OP(=O)(O)OCC3OC(N2C(=O
    )N=C(N)C=C2)C(O)C3O    		 5'-O-[({[(2-{[(2-AMINOPHENYL)CARBONYL]OXY}ETHYL)OXY]PHOSPHINATO}OXY)PHOSPHINATO]CYTIDINE
    1517 1AB
    CHEMBL80254
    ZINC000001492250    		 3 C5 H11 N O3 InChI=1S/C5H11NO3/c7-2-3-
    5(9)4(8)1-6-3/h3-9H,1-2H2
    /t3-,4-,5-/m1/s1;
    OQEBIHBLFRADNM-UOWFLXDJSA-N    		 C1[C@H]([C@@H]([C@H](N1)CO)O)O; C1C(C(C(
    N1)CO)O)O; OC[C@H]1NC[C@@H](O)[C@@H]1O;
    OCC1NCC(O)C1O; OC[CH]1NC[CH](O)[CH]1O    		 1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL
    1518 1AC
    CHEMBL265325
    DB02085
    ZINC000000895536    		 14 C4 H7 N O2 InChI=1S/C4H7NO2/c5-4(1-2
    -4)3(6)7/h1-2,5H2,(H,6,7);
    PAJPWUMXBYXFCZ-UHFFFAOYSA-N    		 NC1(CC1)C(O)=O; C1CC1(C(=O)O)N; O=C(O)C1
    (N)CC1    		 1-AMINOCYCLOPROPANECARBOXYLIC ACID
    1519 1AD
    DB06880
    ZINC000036470909    		 1 C15 H25 N3 O InChI=1S/C15H25N3O/c1-2-5
    -12-8-9-13(10-16)18(12)15
    (19)14(17)11-6-3-4-7-11/h
    11-14H,3-4,6-10,16-17H2,1
    H3/t12-,13-,14-/m0/s1;
    RIKCMKYTGBHVSX-IHRRRGAJSA-N    		 CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N
    )CN; CC#CC1CCC(N1C(=O)C(C2CCCC2)N)CN; CC
    #C[CH]1CC[CH](CN)N1C(=O)[CH](N)C2CCCC2;
    CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C2
    CCCC2; O=C(N1C(C#CC)CCC1CN)C(N)C2CCCC2    		 (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
    1520 1AE
    DB06881
    ZINC000053683702    		 2 C6 H11 O6 P InChI=1S/C6H11O6P/c1-2-3-
    5(7)6(8)4-12-13(9,10)11/h
    4,8H,2-3H2,1H3,(H2,9,10,1
    1)/b6-4-;
    HEBDCWKDNSCZMW-XQRVVYSFSA-N    		 O=P(O\C=C(/O)C(=O)CCC)(O)O; CCCC(=O)C(=C
    OP(=O)(O)O)O; CCCC(=O)/C(=C/OP(=O)(O)O)/
    O; CCCC(=O)\C(O)=C\O[P](O)(O)=O; CCCC(=O
    )C(O)=CO[P](O)(O)=O    		 (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE;
    2,3-DIKETOHEXANE 1-PHOSPHATE
    1521 1AF
    ZINC000058631564    		 0 C28 H36 N4 O InChI=1S/C28H36N4O/c29-27
    (31-24-5-1-2-6-24)21-13-9
    -19(10-14-21)23-17-26(33-
    18-23)20-11-15-22(16-12-2
    0)28(30)32-25-7-3-4-8-25/
    h9-18,24-25,27-28,31-32H,
    1-8,29-30H2/t27-,28-/m0/s
    1;
    FLFSILOLXPNOJR-NSOVKSMOSA-N    		 N[C@@H](NC1CCCC1)c2ccc(cc2)c3occ(c3)c4cc
    c(cc4)[C@@H](N)NC5CCCC5; c1cc(ccc1c2cc(o
    c2)c3ccc(cc3)C(N)NC4CCCC4)C(N)NC5CCCC5;
    o3c(cc(c1ccc(cc1)C(N)NC2CCCC2)c3)c4ccc(c
    c4)C(N)NC5CCCC5; N[CH](NC1CCCC1)c2ccc(cc
    2)c3occ(c3)c4ccc(cc4)[CH](N)NC5CCCC5    		 2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN
    1522 1AG
    CHEMBL124426
    ZINC000004654971    		 0 C23 H38 O4 InChI=1S/C23H38O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-23(26)27
    -21-22(25)20-24/h6-7,9-10
    ,12-13,15-16,22,24-25H,2-
    5,8,11,14,17-21H2,1H3/b7-
    6-,10-9-,13-12-,16-15-/t2
    2-/m0/s1;
    DCPCOKIYJYGMDN-HUDVFFLJSA-N    		 CCCCC/C=C\C\C=C/C/C=C\C\C=C/CCCC(=O)OC[C
    @@H](O)CO; CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
    CC(CO)O; CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC
    C(=O)OC[C@H](CO)O; CCCCCC=CCC=CCC=CCC=CC
    CCC(=O)OC[CH](O)CO; O=C(OCC(O)CO)CCC\C=C
    /C\C=C/C\C=C/C\C=C/CCCCC    		 (2S)-2,3-dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
    1523 1AH
    CHEMBL197500
    ZINC000024715085    		 2 C34 H41 Br N4 O6 InChI=1S/C34H41BrN4O6/c1-
    33(2,3)29(37-32(43)45-4)3
    0(41)38-39(20-23-14-16-25
    (35)17-15-23)21-34(44,19-
    22-10-6-5-7-11-22)31(42)3
    6-28-26-13-9-8-12-24(26)1
    8-27(28)40/h5-17,27-29,40
    ,44H,18-21H2,1-4H3,(H,36,
    42)(H,37,43)(H,38,41)/t27
    -,28+,29-,34+/m1/s1;
    JTIFBCHFPVQSEH-UNMGZEBXSA-N    		 CC(C)(C)[C@@H](C(=O)N[N@](Cc1ccc(cc1)Br)
    C[C@@](Cc2ccccc2)(C(=O)N[C@H]3c4ccccc4C[
    C@H]3O)O)NC(=O)OC; COC(=O)N[C@H](C(=O)NN
    (Cc1ccc(Br)cc1)C[C@@](O)(Cc2ccccc2)C(=O)
    N[C@@H]3[C@H](O)Cc4ccccc34)C(C)(C)C; CC(
    C)(C)C(C(=O)NN(Cc1ccc(cc1)Br)CC(Cc2ccccc
    2)(C(=O)NC3c4ccccc4CC3O)O)NC(=O)OC; Brc1
    ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)CC(
    O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4; COC(=
    O)N[CH](C(=O)NN(Cc1ccc(Br)cc1)C[C](O)(Cc
    2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)C(C
    )(C)C    		 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
    1524 1AI 2 C21 H22 N4 O InChI=1S/C21H22N4O/c1-15-
    7-3-5-9-17(15)13-24-20-19
    (22-11-12-23-20)21(26)25-
    14-18-10-6-4-8-16(18)2/h3
    -12H,13-14H2,1-2H3,(H,23,
    24)(H,25,26);
    HDTUPNYLSOQSAV-UHFFFAOYSA-N    		 Cc1ccccc1CNC(=O)c2nccnc2NCc3ccccc3C; Cc1
    ccccc1CNc2c(nccn2)C(=O)NCc3ccccc3C    		 ~{N}-[(2-methylphenyl)methyl]-3-[(2-methylphenyl)methylamino]pyrazine-2-carboxamide
    1525 1AJ
    ZINC000032891633    		 1 C11 H11 N3 O S InChI=1S/C11H11N3OS/c15-1
    1(14-5-3-12-8-14)13-4-1-1
    0-9(7-13)2-6-16-10/h2-3,5
    -6,8H,1,4,7H2;
    APSNVRPXZYEUPY-UHFFFAOYSA-N    		 O=C(N1CCc2sccc2C1)n3ccnc3; c1csc2c1CN(CC
    2)C(=O)n3ccnc3; O=C(N2CCc1sccc1C2)n3ccnc
    3    		 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone
    1526 1AK
    CHEMBL2325503
    ZINC000095582938    		 3 C25 H16 Cl N7 O3 S InChI=1S/C25H16ClN7O3S/c1
    -37(34,35)18-10-11-20(28-
    15-18)24-31-29-22(33(24)2
    1-5-3-2-4-19(21)26)12-13-
    23-30-32-25(36-23)17-8-6-
    16(14-27)7-9-17/h2-13,15H
    ,1H3/b13-12+;
    HIWVLHPKZNBSBE-OUKQBFOZSA-N    		 C[S](=O)(=O)c1ccc(nc1)c2nnc(C=Cc3oc(nn3)
    c4ccc(cc4)C#N)n2c5ccccc5Cl; O=S(=O)(c1cc
    c(nc1)c3nnc(n3c2ccccc2Cl)\C=C\c4nnc(o4)c
    5ccc(C#N)cc5)C; CS(=O)(=O)c1ccc(nc1)c2nn
    c(n2c3ccccc3Cl)/C=C/c4nnc(o4)c5ccc(cc5)C
    #N; CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3
    Cl)C=Cc4nnc(o4)c5ccc(cc5)C#N; C[S](=O)(=
    O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc
    4)C#N)n2c5ccccc5Cl    		 4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile
    1527 1AL
    DB04380    		 22 C4 H7 N4 O4 InChI=1S/C4H8N4O4/c5-3(11
    )7-1(2(9)10)8-4(6)12/h1H,
    (H,9,10)(H3,5,7,11)(H3,6,
    8,12)/p-1;
    NUCLJNSWZCHRKL-UHFFFAOYSA-M    		 O=C(NC(C([O-])=O)NC(=O)N)N; C(C(=O)[O-])
    (NC(=O)N)NC(=O)N; NC(=O)NC(NC(N)=O)C([O-
    ])=O    		 ALLANTOATE ION;
    DIUREIDO-ACETATE
    1528 1AM
    CHEMBL2381116
    ZINC000095921334    		 1 C22 H22 N6 O3 S InChI=1S/C22H22N6O3S/c1-3
    1-15-3-2-14-12-28(21(30)1
    6(14)10-15)22-26-18(13-32
    -22)20(29)25-17-11-24-5-4
    -19(17)27-8-6-23-7-9-27/h
    2-5,10-11,13,23H,6-9,12H2
    ,1H3,(H,25,29);
    KLJVDMAOKMSBQX-UHFFFAOYSA-N    		 COc1ccc2c(c1)C(=O)N(C2)c3nc(cs3)C(=O)Nc4
    cnccc4N5CCNCC5; COc1ccc2CN(C(=O)c2c1)c3s
    cc(n3)C(=O)Nc4cnccc4N5CCNCC5; O=C5c1c(cc
    c(OC)c1)CN5c2nc(cs2)C(=O)Nc4c(N3CCNCC3)c
    cnc4    		 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide
    1529 1AN
    CHEMBL195328
    DB02403
    ZINC000000157599    		 1 C6 H6 F N InChI=1S/C6H6FN/c7-5-3-1-
    2-4-6(5)8/h1-4H,8H2;
    FTZQXOJYPFINKJ-UHFFFAOYSA-N    		 Nc1ccccc1F; c1ccc(c(c1)N)F; Fc1ccccc1N 2-FLUOROANILINE
    1530 1AO
    CHEMBL2381246
    ZINC000095920915    		 1 C21 H20 N6 O S InChI=1S/C21H20N6OS/c28-2
    0(24-16-6-2-4-8-19(16)26-
    11-9-22-10-12-26)17-14-29
    -21(25-17)27-18-7-3-1-5-1
    5(18)13-23-27/h1-8,13-14,
    22H,9-12H2,(H,24,28);
    WQIZBWOPEUALCL-UHFFFAOYSA-N    		 O=C(Nc1ccccc1N2CCNCC2)c3csc(n3)n4ncc5ccc
    cc45; c1ccc2c(c1)cnn2c3nc(cs3)C(=O)Nc4cc
    ccc4N5CCNCC5; O=C(c1nc(sc1)n3ncc2ccccc23
    )Nc5ccccc5N4CCNCC4    		 2-(1H-indazol-1-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
    1531 1AP 0 C10 H15 N6 O6 P InChI=1S/C10H15N6O6P/c11-
    8-7-9(15-10(12)14-8)16(3-
    13-7)6-1-4(17)5(22-6)2-21
    -23(18,19)20/h3-6,17H,1-2
    H2,(H2,18,19,20)(H4,11,12
    ,14,15)/t4-,5+,6+/m0/s1;
    RZZBUMCFKOLHEH-KVQBGUIXSA-N    		 Nc1nc(N)c2ncn([CH]3C[CH](O)[CH](CO[P](O)
    (O)=O)O3)c2n1; Nc1nc(N)c2ncn([C@H]3C[C@H
    ](O)[C@@H](CO[P](O)(O)=O)O3)c2n1; c1nc2c
    (nc(nc2n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(
    O)O)O)N)N; c1nc2c(nc(nc2n1C3CC(C(O3)COP(
    =O)(O)O)O)N)N; O=P(O)(O)OCC3OC(n2cnc1c(n
    c(nc12)N)N)CC3O    		 2,6-DIAMINOPURINE NUCLEOTIDE
    1532 1AQ
    CHEMBL2316217
    ZINC000095597784    		 16 C31 H45 F2 N5 O5 InChI=1S/C31H45F2N5O5/c1-
    4-42-22-15-21-16-38(30(41
    )27(36-28(39)19(2)34-3)20
    -9-12-31(32,33)13-10-20)2
    5(18-37(21)17-22)29(40)35
    -24-11-14-43-26-8-6-5-7-2
    3(24)26/h5-8,19-22,24-25,
    27,34H,4,9-18H2,1-3H3,(H,
    35,40)(H,36,39)/t19-,21+,
    22+,24+,25-,27-/m0/s1;
    WQLHYSFOEZZZDD-QAPMSZJWSA-N    		 CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N
    [C@@H]3CCOc4c3cccc4)C(=O)[C@H](C5CCC(CC5
    )(F)F)NC(=O)[C@H](C)NC; CCO[C@@H]1C[C@@H
    ]2CN([C@@H](CN2C1)C(=O)N[C@@H]3CCOc4cccc
    c34)C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCC(F
    )(F)CC5; CCO[CH]1C[CH]2CN([CH](CN2C1)C(=
    O)N[CH]3CCOc4ccccc34)C(=O)[CH](NC(=O)[CH
    ](C)NC)C5CCC(F)(F)CC5; FC1(F)CCC(CC1)C(N
    C(=O)C(NC)C)C(=O)N2CC5N(CC2C(=O)NC3c4c(O
    CC3)cccc4)CC(OCC)C5; CCOC1CC2CN(C(CN2C1)
    C(=O)NC3CCOc4c3cccc4)C(=O)C(C5CCC(CC5)(F
    )F)NC(=O)C(C)NC    		 (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide
    1533 1AR
    ZINC000058632467    		 0 C9 H16 O5 InChI=1S/C9H16O5/c1-5-8(1
    4-6(2)10)9(3,12)4-7(11)13
    -5/h5,7-8,11-12H,4H2,1-3H
    3/t5-,7-,8-,9-/m0/s1;
    YJOQPCPEUGDGFS-ZITKLIBNSA-N    		 CC1C(C(CC(O1)O)(C)O)OC(=O)C; C[CH]1O[CH]
    (O)C[C](C)(O)[CH]1OC(C)=O; O=C(OC1C(OC(O
    )CC1(O)C)C)C; C[C@H]1[C@@H]([C@@](C[C@H]
    (O1)O)(C)O)OC(=O)C; C[C@@H]1O[C@H](O)C[C
    @](C)(O)[C@H]1OC(C)=O    		 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSE
    1534 1AS
    CHEMBL4877549    		 2 C35 H33 F O8 InChI=1S/C35H33FO8/c1-20(
    2)8-13-24-30-26(18-28(33(
    24)40-5)42-19-21-9-11-22(
    36)12-10-21)43-27-17-25-2
    3(14-15-35(3,4)44-25)34(3
    1(27)32(30)39)41-16-6-7-2
    9(37)38/h6-12,14-15,17-18
    H,13,16,19H2,1-5H3,(H,37,
    38)/b7-6+;
    OVSHRJGAYOZGQR-VOTSOKGWSA-N    		 CC(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5
    c(c(c4C2=O)OCC=CC(=O)O)C=CC(O5)(C)C)C; C
    C(=CCc1c2c(cc(c1OC)OCc3ccc(cc3)F)Oc4cc5c
    (c(c4C2=O)OC/C=C/C(=O)O)C=CC(O5)(C)C)C;
    COc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(
    F)cc4)cc5OC(C)(C)C=Cc5c3OC/C=C/C(O)=O; C
    Oc1c(CC=C(C)C)c2C(=O)c3c(Oc2cc1OCc4ccc(F
    )cc4)cc5OC(C)(C)C=Cc5c3OCC=CC(O)=O    		 (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
    1535 1AT
    ZINC000095713691    		 4 C22 H40 O12 InChI=1S/C22H40O12/c1-2-3
    -4-5-6-7-8-9-15(25)31-11-
    14-16(26)18(28)19(29)21(3
    2-14)34-22(12-24)20(30)17
    (27)13(10-23)33-22/h13-14
    ,16-21,23-24,26-30H,2-12H
    2,1H3/t13-,14-,16-,17-,18
    +,19-,20+,21-,22+/m1/s1;
    STVGXWVWPOLILC-LUQRLMJOSA-N    		 CCCCCCCCCC(=O)OC[CH]1O[CH](O[C]2(CO)O[CH
    ](CO)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O;
    CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)
    O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@
    H](O)[C@@H]1O; CCCCCCCCCC(=O)OC[C@@H]1[C
    @H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([
    C@@H]([C@H](O2)CO)O)O)CO)O)O)O; CCCCCCCC
    CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O
    )CO)O)O)O; O=C(OCC2OC(OC1(OC(C(O)C1O)CO)
    CO)C(O)C(O)C2O)CCCCCCCCC    		 beta-D-fructofuranosyl 6-O-decanoyl-alpha-D-glucopyranoside
    1536 1AU
    CHEMBL522387
    DB06882
    ZINC000039715801    		 3 C24 H25 N5 O InChI=1S/C24H25N5O/c1-24(
    2,3)21-15-22(29(28-21)18-
    11-7-10-17(25)14-18)27-23
    (30)26-20-13-6-9-16-8-4-5
    -12-19(16)20/h4-15H,25H2,
    1-3H3,(H2,26,27,30);
    HJWMLCDGRWWLAQ-UHFFFAOYSA-N    		 CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3c
    ccc4c3cccc4; O=C(Nc2c1ccccc1ccc2)Nc4cc(n
    n4c3cc(ccc3)N)C(C)(C)C; CC(C)(C)c1cc(NC(
    =O)Nc2cccc3ccccc23)n(n1)c4cccc(N)c4    		 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea;
    1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-naphthalen-1-yl-urea
    1537 1AV
    ZINC000095920781    		 2 C13 H9 N7 S InChI=1S/C13H9N7S/c14-13-
    18-10(20-5-4-16-7-20)9-12
    (19-13)21-11(17-9)8-2-1-3
    -15-6-8/h1-7H,(H2,14,18,1
    9);
    FTDVRDNCBWDKFI-UHFFFAOYSA-N    		 c1cc(cnc1)c2nc3c(nc(nc3s2)N)n4ccnc4; n1c
    (c2nc(sc2nc1N)c3cccnc3)n4ccnc4; Nc1nc2sc
    (nc2c(n1)n3ccnc3)c4cccnc4    		 7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-amine
    1538 1AW
    CHEMBL87580
    DB06883
    ZINC000013474626    		 3 C20 H23 N5 O InChI=1S/C20H23N5O/c1-20(
    2,3)17-13-18(23-19(26)22-
    15-9-5-4-6-10-15)25(24-17
    )16-11-7-8-14(21)12-16/h4
    -13H,21H2,1-3H3,(H2,22,23
    ,26);
    DHNYNLNKNQJSHF-UHFFFAOYSA-N    		 CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)c3cccc
    (N)c3; CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(
    =O)Nc3ccccc3; O=C(Nc1ccccc1)Nc3cc(nn3c2c
    c(ccc2)N)C(C)(C)C    		 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea;
    1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-phenyl-urea
    1539 1AX
    ZINC000001648173    		 1 C6 H14 O5 InChI=1S/C6H14O5/c7-1-5(9
    )3-11-4-6(10)2-8/h5-10H,1
    -4H2/t5-,6-/m1/s1;
    GPLRAVKSCUXZTP-PHDIDXHHSA-N    		 C([C@H](COC[C@@H](CO)O)O)O; OC[CH](O)COC
    [CH](O)CO; OC[C@@H](O)COC[C@H](O)CO; OCC
    (O)COCC(O)CO; C(C(COCC(CO)O)O)O    		 (2R,2'R)-3,3'-oxydipropane-1,2-diol
    1540 1AY
    CHEMBL2392921
    ZINC000096271214    		 1 C28 H29 Cl2 N5 InChI=1S/C28H29Cl2N5/c1-2
    0-26(30)28(35-27(34-20)24
    -16-15-23(29)18-32-24)33-
    19-25(22-13-6-3-7-14-22)3
    1-17-9-8-12-21-10-4-2-5-1
    1-21/h2-7,10-11,13-16,18,
    25,31H,8-9,12,17,19H2,1H3
    ,(H,33,34,35)/t25-/m0/s1;
    UZZVALJVPJZKDU-VWLOTQADSA-N    		 Cc1c(c(nc(n1)c2ccc(cn2)Cl)NCC(c3ccccc3)N
    CCCCc4ccccc4)Cl; Cc1nc(nc(NC[C@H](NCCCCc
    2ccccc2)c3ccccc3)c1Cl)c4ccc(Cl)cn4; Clc4
    cnc(c1nc(c(Cl)c(n1)NCC(c2ccccc2)NCCCCc3c
    cccc3)C)cc4; Cc1c(c(nc(n1)c2ccc(cn2)Cl)N
    C[C@@H](c3ccccc3)NCCCCc4ccccc4)Cl; Cc1nc
    (nc(NC[CH](NCCCCc2ccccc2)c3ccccc3)c1Cl)c
    4ccc(Cl)cn4    		 (1R)-N~2~-[5-chloro-2-(5-chloropyridin-2-yl)-6-methylpyrimidin-4-yl]-1-phenyl-N~1~-(4-phenylbutyl)ethane-1,2-diamine
    1541 1AZ
    CHEMBL1229712    		 18 C18 H19 Cl2 N5 O3 InChI=1S/C18H19Cl2N5O3/c1
    -22-14-15(21-17(22)24-5-7
    -28-8-6-24)23(2)18(27)25(
    16(14)26)10-11-3-4-12(19)
    13(20)9-11/h3-4,9H,5-8,10
    H2,1-2H3;
    BFRVAZYYGGLHQS-UHFFFAOYSA-N    		 CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c
    (nc13)N4CCOCC4; Cn1c2c(nc1N3CCOCC3)N(C(=
    O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C; Clc1ccc(cc
    1Cl)CN4C(=O)c3c(nc(N2CCOCC2)n3C)N(C4=O)C    		 1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione
    1542 1B0
    CHEMBL1229713
    ZINC000058660738    		 15 C27 H27 N3 O2 InChI=1S/C27H27N3O2/c1-19
    -23(22-15-9-10-16-24(22)2
    8-19)18-26(31)29-25(17-20
    -11-5-3-6-12-20)27(32)30(
    2)21-13-7-4-8-14-21/h3-16
    ,25,28H,17-18H2,1-2H3,(H,
    29,31)/t25-/m0/s1;
    ACDFWSNAQWFRRF-VWLOTQADSA-N    		 Cc1c(c2ccccc2[nH]1)CC(=O)NC(Cc3ccccc3)C(
    =O)N(C)c4ccccc4; CN(C(=O)[CH](Cc1ccccc1)
    NC(=O)Cc2c(C)[nH]c3ccccc23)c4ccccc4; Cc1
    c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3ccccc3)
    C(=O)N(C)c4ccccc4; CN(C(=O)[C@H](Cc1cccc
    c1)NC(=O)Cc2c(C)[nH]c3ccccc23)c4ccccc4;
    O=C(N(c1ccccc1)C)C(NC(=O)Cc3c2ccccc2nc3C
    )Cc4ccccc4    		 N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENYLALANINAMIDE
    1543 1B1
    ZINC000095580344    		 1 C21 H20 N4 InChI=1S/C21H20N4/c1-3-5-
    15-10-17(13-23-12-15)16-6
    -4-7-19(11-16)21(18-8-9-1
    8)24-14(2)20(22)25-21/h4,
    6-7,10-13,18H,8-9H2,1-2H3
    ,(H2,22,25)/t21-/m1/s1;
    TWHSRVVFCICXII-OAQYLSRUSA-N    		 CC#Cc1cc(cnc1)c2cccc(c2)C3(N=C(C(=N3)N)C
    )C4CC4; CC#Cc1cc(cnc1)c2cccc(c2)[C@@]3(N
    =C(C(=N3)N)C)C4CC4; CC#Cc1cncc(c1)c2cccc
    (c2)[C]3(N=C(C)C(=N3)N)C4CC4; N1=C(C(=NC
    1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)N)C; CC
    #Cc1cncc(c1)c2cccc(c2)[C@@]3(N=C(C)C(=N3
    )N)C4CC4    		 (2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2H-imidazol-4-amine
    1544 1B2
    CHEMBL2316961
    ZINC000095594883    		 4 C17 H18 N4 O4 S InChI=1S/C17H18N4O4S/c1-1
    0(22)16(18)17(23)21-26(24
    ,25)14-4-2-3-11(8-14)12-5
    -6-15-13(7-12)9-19-20-15/
    h2-10,16,22H,18H2,1H3,(H,
    19,20)(H,21,23)/t10-,16+/
    m1/s1;
    RDKBQXPBHLCILS-HWPZZCPQSA-N    		 O=C(NS(=O)(=O)c3cccc(c1cc2cnnc2cc1)c3)C(
    N)C(O)C; C[CH](O)[CH](N)C(=O)N[S](=O)(=O
    )c1cccc(c1)c2ccc3n[nH]cc3c2; CC(C(C(=O)N
    S(=O)(=O)c1cccc(c1)c2ccc3c(c2)c[nH]n3)N)
    O; C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c
    1)c2ccc3c(c2)c[nH]n3)N)O; C[C@@H](O)[C@H
    ](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[n
    H]cc3c2    		 N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide
    1545 1B3
    CHEMBL2311920
    ZINC000095594870    		 2 C18 H18 Cl N5 O4 S InChI=1S/C18H18ClN5O4S/c1
    -9(25)15(20)17(26)24-29(2
    7,28)12-4-2-3-10(7-12)11-
    5-6-13-14(8-11)22-18(19)2
    3-16(13)21/h2-9,15,25H,20
    H2,1H3,(H,24,26)(H2,21,22
    ,23)/t9-,15+/m1/s1;
    MSFGWBJSNPMREF-PSLIRLAXSA-N    		 C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c
    2ccc3c(c2)nc(nc3N)Cl)N)O; O=C(NS(=O)(=O)
    c3cccc(c2ccc1c(nc(Cl)nc1N)c2)c3)C(N)C(O)
    C; C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1
    cccc(c1)c2ccc3c(N)nc(Cl)nc3c2; CC(C(C(=O
    )NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)nc(nc3N)
    Cl)N)O; C[CH](O)[CH](N)C(=O)N[S](=O)(=O)
    c1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2    		 N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
    1546 1B4
    CHEMBL2348850
    ZINC000095602443    		 1 C19 H22 N4 O4 InChI=1S/C19H22N4O4/c1-10
    (2)22-19(24)12-8-20-18-16
    (12)23-13(9-21-18)11-6-14
    (25-3)17(27-5)15(7-11)26-
    4/h6-10H,1-5H3,(H,20,21)(
    H,22,24);
    WWUBOSRORWJGRU-UHFFFAOYSA-N    		 O=C(c2c1nc(cnc1nc2)c3cc(OC)c(OC)c(OC)c3)
    NC(C)C; COc1cc(cc(OC)c1OC)c2cnc3[nH]cc(C
    (=O)NC(C)C)c3n2; CC(C)NC(=O)c1c[nH]c2c1n
    c(cn2)c3cc(c(c(c3)OC)OC)OC    		 N-(propan-2-yl)-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
    1547 1B5
    CHEMBL2348852
    ZINC000095602191    		 1 C18 H17 Cl N6 O InChI=1S/C18H17ClN6O/c1-9
    (2)22-18(26)12-7-20-17-16
    (12)23-13(8-21-17)15-11-5
    -4-10(19)6-14(11)25(3)24-
    15/h4-9H,1-3H3,(H,20,21)(
    H,22,26);
    QROQIIGDSDRLDZ-UHFFFAOYSA-N    		 CC(C)NC(=O)c1c[nH]c2ncc(nc12)c3nn(C)c4cc
    (Cl)ccc34; CC(C)NC(=O)c1c[nH]c2c1nc(cn2)
    c3c4ccc(cc4n(n3)C)Cl; O=C(NC(C)C)c2cnc1n
    cc(nc12)c4nn(c3cc(Cl)ccc34)C    		 2-(6-chloro-1-methyl-1H-indazol-3-yl)-N-(propan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
    1548 1B6
    CHEMBL2347996
    ZINC000095605032    		 1 C18 H22 N6 O InChI=1S/C18H22N6O/c1-18(
    2,3)23-17(25)11-8-19-16-1
    4(11)22-12(9-20-16)15-13-
    6-4-5-7-24(13)10-21-15/h8
    -10H,4-7H2,1-3H3,(H,19,20
    )(H,23,25);
    NEVNJCLJFXHCCC-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)c1c[nH]c2ncc(nc12)c3ncn4CC
    CCc34; O=C(NC(C)(C)C)c2cnc1ncc(nc12)c3nc
    n4c3CCCC4; CC(C)(C)NC(=O)c1c[nH]c2c1nc(c
    n2)c3c4n(cn3)CCCC4    		 N-tert-butyl-2-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
    1549 1B7
    ZINC000095921212    		 1 C21 H25 Cl N2 O2 S InChI=1S/C21H25ClN2O2S/c1
    -4-5-13-11-27-12-15(13)9-
    18(20(25)26)23-19-17-7-6-
    16(22)8-14(17)10-21(2,3)2
    4-19/h6-8,11-12,18H,4-5,9
    -10H2,1-3H3,(H,23,24)(H,2
    5,26)/t18-/m0/s1;
    SFUUSYIYAKSHRW-SFHVURJKSA-N    		 O=C(O)C(NC1=NC(C)(C)Cc2cc(Cl)ccc12)Cc3c(
    csc3)CCC; CCCc1cscc1CC(C(=O)O)NC2=NC(Cc3
    c2ccc(c3)Cl)(C)C; CCCc1cscc1C[C@H](NC2=N
    C(C)(C)Cc3cc(Cl)ccc23)C(O)=O; CCCc1cscc1
    C[C@@H](C(=O)O)NC2=NC(Cc3c2ccc(c3)Cl)(C)
    C; CCCc1cscc1C[CH](NC2=NC(C)(C)Cc3cc(Cl)
    ccc23)C(O)=O    		 N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine
    1550 1B8
    ZINC000098207937    		 1 C21 H20 Br Cl N4 O2 S InChI=1S/C21H20BrClN4O2S/
    c1-21(2)7-11-5-13(23)3-4-
    14(11)19(27-21)26-17(20(2
    8)29)6-15-16(10-30-18(15)
    22)12-8-24-25-9-12/h3-5,8
    -10,17H,6-7H2,1-2H3,(H,24
    ,25)(H,26,27)(H,28,29)/t1
    7-/m0/s1;
    DZVYKFXCGGLAAX-KRWDZBQOSA-N    		 CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3c(Br
    )scc3c4c[nH]nc4)C(O)=O; CC1(Cc2cc(ccc2C(
    =N1)NC(Cc3c(csc3Br)c4c[nH]nc4)C(=O)O)Cl)
    C; CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3c(B
    r)scc3c4c[nH]nc4)C(O)=O; Brc1scc(c1CC(NC
    3=NC(C)(C)Cc2cc(Cl)ccc23)C(=O)O)c4cnnc4;
    CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3c(csc3Br
    )c4c[nH]nc4)C(=O)O)Cl)C    		 3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine
    1551 1B9
    ZINC000095921046    		 1 C18 H18 Br Cl N2 O2 S InChI=1S/C18H18BrClN2O2S/
    c1-18(2)7-10-5-12(20)3-4-
    13(10)16(22-18)21-15(17(2
    3)24)6-11-8-25-9-14(11)19
    /h3-5,8-9,15H,6-7H2,1-2H3
    ,(H,21,22)(H,23,24)/t15-/
    m0/s1;
    LZMNPXMCRBRYAN-HNNXBMFYSA-N    		 Brc1c(csc1)CC(NC3=NC(C)(C)Cc2cc(Cl)ccc23
    )C(=O)O; CC1(Cc2cc(ccc2C(=N1)NC(Cc3cscc3
    Br)C(=O)O)Cl)C; CC1(Cc2cc(ccc2C(=N1)N[C@
    @H](Cc3cscc3Br)C(=O)O)Cl)C; CC1(C)Cc2cc(
    Cl)ccc2C(=N1)N[CH](Cc3cscc3Br)C(O)=O; CC
    1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](Cc3cscc3B
    r)C(O)=O    		 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine
    1552 1BA
    DB06884
    ZINC000038478012    		 1 C17 H20 N2 O2 InChI=1S/C17H20N2O2/c1-12
    (2)14-5-3-13(4-6-14)11-18
    -19-17(21)15-7-9-16(20)10
    -8-15/h3-10,12,18,20H,11H
    2,1-2H3,(H,19,21);
    MFDXHRPPSJRQFX-UHFFFAOYSA-N    		 CC(C)c1ccc(CNNC(=O)c2ccc(O)cc2)cc1; O=C(
    c1ccc(O)cc1)NNCc2ccc(cc2)C(C)C; CC(C)c1c
    cc(cc1)CNNC(=O)c2ccc(cc2)O    		 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE
    1553 1BB
    CHEMBL2346802
    ZINC000095602622    		 1 C24 H22 Cl N5 O InChI=1S/C24H22ClN5O/c1-2
    4(2)12-16-11-18(25)8-9-19
    (16)21(30-24)28-20(10-15-
    6-4-3-5-7-15)22-27-14-17(
    13-26)23(31)29-22/h3-9,11
    ,14,20H,10,12H2,1-2H3,(H,
    28,30)(H,27,29,31)/t20-/m
    0/s1;
    SSQLUPVACAMCTQ-FQEVSTJZSA-N    		 CC1(C)Cc2cc(Cl)ccc2C(=N1)N[CH](Cc3ccccc3
    )C4=NC(=O)C(=CN4)C#N; CC1(Cc2cc(ccc2C(=N
    1)N[C@@H](Cc3ccccc3)C4=NC(=O)C(=CN4)C#N)
    Cl)C; Clc4cc1c(C(=NC(C)(C)C1)NC(C2=NC(=O
    )C(C#N)=CN2)Cc3ccccc3)cc4; CC1(C)Cc2cc(C
    l)ccc2C(=N1)N[C@@H](Cc3ccccc3)C4=NC(=O)C
    (=CN4)C#N; CC1(Cc2cc(ccc2C(=N1)NC(Cc3ccc
    cc3)C4=NC(=O)C(=CN4)C#N)Cl)C    		 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
    1554 1BC
    ZINC000098207938    		 1 C27 H29 Cl N6 O S InChI=1S/C27H29ClN6OS/c1-
    4-5-23-20(21(15-36-23)17-
    13-30-31-14-17)11-22(26-2
    9-9-8-24(35)33-26)32-25-1
    9-7-6-18(28)10-16(19)12-2
    7(2,3)34-25/h6-7,9-10,13-
    15,22H,4-5,8,11-12H2,1-3H
    3,(H,30,31)(H,32,34)/t22-
    /m0/s1;
    SHQGADSMADPNBQ-QFIPXVFZSA-N    		 CCCc1c(c(cs1)c2c[nH]nc2)C[C@@H](C3=NC(=O
    )CC=N3)/N=C\4/c5ccc(cc5CC(N4)(C)C)Cl; CC
    Cc1scc(c1C[CH](N=C2NC(C)(C)Cc3cc(Cl)ccc2
    3)C4=NC(=O)CC=N4)c5c[nH]nc5; CCCc1scc(c1
    C[C@H](N=C2NC(C)(C)Cc3cc(Cl)ccc23)C4=NC(
    =O)CC=N4)c5c[nH]nc5; CCCc1c(c(cs1)c2c[nH
    ]nc2)CC(C3=NC(=O)CC=N3)N=C4c5ccc(cc5CC(N
    4)(C)C)Cl; O=C1N=C(N=CC1)C(/N=C3/c2ccc(C
    l)cc2CC(N3)(C)C)Cc5c(scc5c4cnnc4)CCC    		 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one
    1555 1BD
    DB06885
    ZINC000038777905    		 1 C11 H10 F3 N O3 InChI=1S/C11H10F3NO3/c12-
    11(13,14)9-4-2-1-3-8(9)7-
    15-18-6-5-10(16)17/h1-4,7
    H,5-6H2,(H,16,17)/b15-7+;
    NBNFAYOWJREHBN-VIZOYTHASA-N    		 OC(=O)CCON=Cc1ccccc1C(F)(F)F; FC(F)(F)c1
    ccccc1\C=N\OCCC(=O)O; c1ccc(c(c1)\C=N\OC
    CC(=O)O)C(F)(F)F; c1ccc(c(c1)C=NOCCC(=O)
    O)C(F)(F)F; OC(=O)CCO\N=C\c1ccccc1C(F)(F
    )F    		 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid;
    (E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid
    1556 1BE
    ZINC000095921209    		 1 C24 H27 Cl N4 O2 S InChI=1S/C24H27ClN4O2S/c1
    -4-5-21-18(19(13-32-21)15
    -11-26-27-12-15)9-20(23(3
    0)31)28-22-17-7-6-16(25)8
    -14(17)10-24(2,3)29-22/h6
    -8,11-13,20H,4-5,9-10H2,1
    -3H3,(H,26,27)(H,28,29)(H
    ,30,31)/t20-/m0/s1;
    GZLUSHWHRPZJDJ-FQEVSTJZSA-N    		 O=C(O)C(NC2=NC(C)(C)Cc1cc(Cl)ccc12)Cc4c(
    scc4c3cnnc3)CCC; CCCc1c(c(cs1)c2c[nH]nc2
    )C[C@@H](C(=O)O)NC3=NC(Cc4c3ccc(c4)Cl)(C
    )C; CCCc1scc(c1C[C@H](NC2=NC(C)(C)Cc3cc(
    Cl)ccc23)C(O)=O)c4c[nH]nc4; CCCc1c(c(cs1
    )c2c[nH]nc2)CC(C(=O)O)NC3=NC(Cc4c3ccc(c4
    )Cl)(C)C; CCCc1scc(c1C[CH](NC2=NC(C)(C)C
    c3cc(Cl)ccc23)C(O)=O)c4c[nH]nc4    		 N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine
    1557 1BF
    ZINC000095921047    		 1 C21 H21 Cl N4 O2 S InChI=1S/C21H21ClN4O2S/c1
    -21(2)7-12-5-15(22)3-4-16
    (12)19(26-21)25-18(20(27)
    28)6-13-10-29-11-17(13)14
    -8-23-24-9-14/h3-5,8-11,1
    8H,6-7H2,1-2H3,(H,23,24)(
    H,25,26)(H,27,28)/t18-/m0
    /s1;
    ASNJXTHXWLJRAC-SFHVURJKSA-N    		 CC1(Cc2cc(ccc2C(=N1)NC(Cc3cscc3c4c[nH]nc
    4)C(=O)O)Cl)C; CC1(C)Cc2cc(Cl)ccc2C(=N1)
    N[CH](Cc3cscc3c4c[nH]nc4)C(O)=O; CC1(C)C
    c2cc(Cl)ccc2C(=N1)N[C@@H](Cc3cscc3c4c[nH
    ]nc4)C(O)=O; O=C(O)C(NC2=NC(C)(C)Cc1cc(C
    l)ccc12)Cc4cscc4c3cnnc3; CC1(Cc2cc(ccc2C
    (=N1)N[C@@H](Cc3cscc3c4c[nH]nc4)C(=O)O)C
    l)C    		 N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine
    1558 1BG
    CHEMBL2365483
    ZINC000095595307    		 2 C30 H45 N5 O3 InChI=1S/C30H45N5O3/c1-20
    (31-2)28(36)33-27(22-11-4
    -3-5-12-22)30(38)35-18-23
    -14-9-17-34(23)19-26(35)2
    9(37)32-25-16-8-13-21-10-
    6-7-15-24(21)25/h6-7,10,1
    5,20,22-23,25-27,31H,3-5,
    8-9,11-14,16-19H2,1-2H3,(
    H,32,37)(H,33,36)/t20-,23
    +,25+,26-,27-/m0/s1;
    STMKHYWFPMLFAV-PWZZVKMOSA-N    		 C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C
    @H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCCc5c4cccc
    5)NC; O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC
    4c3ccccc3CCC4)C5CCCCC5)C(NC)C; CN[CH](C)
    C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCCN3C[
    CH]2C(=O)N[CH]4CCCc5ccccc45; CC(C(=O)NC(
    C1CCCCC1)C(=O)N2CC3CCCN3CC2C(=O)NC4CCCc5
    c4cccc5)NC; CN[C@@H](C)C(=O)N[C@@H](C1CC
    CCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@
    @H]4CCCc5ccccc45    		 (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
    1559 1BH
    DB06886
    ZINC000015289930    		 1 C26 H33 N3 O5 InChI=1S/C26H33N3O5/c1-18
    (27-26(33)34-17-21-12-7-4
    -8-13-21)25(32)29-15-9-14
    -23(29)24(31)28-22(19(2)3
    0)16-20-10-5-3-6-11-20/h3
    -8,10-13,18-19,22-23,30H,
    9,14-17H2,1-2H3,(H,27,33)
    (H,28,31)/t18-,19+,22-,23
    -/m0/s1;
    MACLRJNEKXUAJK-YDLSIGKMSA-N    		 C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN
    2C(=O)[C@H](C)NC(=O)OCc3ccccc3)O; C[CH](
    O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)[C
    H](C)NC(=O)OCc3ccccc3; O=C(NC(Cc1ccccc1)
    C(O)C)C3N(C(=O)C(NC(=O)OCc2ccccc2)C)CCC3
    ; CC(C(Cc1ccccc1)NC(=O)C2CCCN2C(=O)C(C)N
    C(=O)OCc3ccccc3)O; C[C@@H](O)[C@H](Cc1cc
    ccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=
    O)OCc3ccccc3    		 N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
    1560 1BI
    ZINC000098207939    		 1 C31 H33 N3 O6 S InChI=1S/C31H33N3O6S/c35-
    28(33-14-17-39-18-15-33)2
    0-34-27-19-23(31(36)32-41
    (37,38)25-9-5-2-6-10-25)1
    1-12-26(27)29(22-7-3-1-4-
    8-22)30(34)24-13-16-40-21
    -24/h2,5-6,9-13,16,19,21-
    22H,1,3-4,7-8,14-15,17-18
    ,20H2,(H,32,36);
    GQYVRIAVVLRHPU-UHFFFAOYSA-N    		 O=C(N1CCOCC1)Cn5c3cc(C(=O)NS(=O)(=O)c2cc
    ccc2)ccc3c(c5c4ccoc4)C6CCCCC6; O=C(Cn1c2
    cc(ccc2c(C3CCCCC3)c1c4cocc4)C(=O)N[S](=O
    )(=O)c5ccccc5)N6CCOCC6; c1ccc(cc1)S(=O)(
    =O)NC(=O)c2ccc3c(c2)n(c(c3C4CCCCC4)c5cco
    c5)CC(=O)N6CCOCC6    		 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide
    1561 1BJ
    CHEMBL2425645    		 1 C17 H19 N5 O InChI=1S/C17H19N5O/c23-14
    -7-5-13(6-8-14)20-17-18-1
    0-9-16(21-17)22-15-4-2-1-
    3-12(15)11-19-22/h1-4,9-1
    1,13-14,23H,5-8H2,(H,18,2
    0,21)/t13-,14-;
    DPTBYUQHDCZBPL-HDJSIYSDSA-N    		 O[C@@H]1CC[C@H](CC1)Nc2nccc(n2)n3ncc4ccc
    cc34; c1ccc2c(c1)cnn2c3ccnc(n3)NC4CCC(CC
    4)O; OC4CCC(Nc1nccc(n1)n3ncc2ccccc23)CC4
    ; O[CH]1CC[CH](CC1)Nc2nccc(n2)n3ncc4cccc
    c34    		 trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclohexanol
    1562 1BK
    CHEMBL2390974    		 1 C21 H27 N5 O4 S InChI=1S/C21H27N5O4S/c1-3
    1(28,29)13-3-12-30-19-5-2
    -4-18-17(19)14-23-26(18)2
    0-10-11-22-21(25-20)24-15
    -6-8-16(27)9-7-15/h2,4-5,
    10-11,14-16,27H,3,6-9,12-
    13H2,1H3,(H,22,24,25)/t15
    -,16-;
    QTUUSRHXDAHSAU-WKILWMFISA-N    		 O=S(=O)(C)CCCOc1cccc2c1cnn2c3nc(ncc3)NC4
    CCC(O)CC4; CS(=O)(=O)CCCOc1cccc2c1cnn2c3
    ccnc(n3)NC4CCC(CC4)O; C[S](=O)(=O)CCCOc1
    cccc2n(ncc12)c3ccnc(N[CH]4CC[CH](O)CC4)n
    3; C[S](=O)(=O)CCCOc1cccc2n(ncc12)c3ccnc
    (N[C@@H]4CC[C@@H](O)CC4)n3    		 trans-4-[(4-{4-[3-(methylsulfonyl)propoxy]-1H-indazol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
    1563 1BL
    ZINC000098207940    		 3 C31 H42 F2 N2 O5 InChI=1S/C31H42F2N2O5/c1-
    30(2,3)21-8-7-9-22(17-21)
    31(12-5-4-6-13-31)34-19-2
    7(37)25(16-20-14-23(32)18
    -24(33)15-20)35-28(38)11-
    10-26(36)29(39)40/h7-9,14
    -15,17-18,25-27,34,36-37H
    ,4-6,10-13,16,19H2,1-3H3,
    (H,35,38)(H,39,40)/t25-,2
    6+,27+/m0/s1;
    ZQBAKJWCBZPMKW-OYUWMTPXSA-N    		 CC(C)(C)c1cccc(c1)C2(CCCCC2)NCC(C(Cc3cc(
    cc(c3)F)F)NC(=O)CCC(C(=O)O)O)O; CC(C)(C)
    c1cccc(c1)C2(CCCCC2)NC[CH](O)[CH](Cc3cc(
    F)cc(F)c3)NC(=O)CC[CH](O)C(O)=O; CC(C)(C
    )c1cccc(c1)C2(CCCCC2)NC[C@@H](O)[C@H](Cc
    3cc(F)cc(F)c3)NC(=O)CC[C@@H](O)C(O)=O; C
    C(C)(C)c1cccc(c1)C2(CCCCC2)NC[C@H]([C@H]
    (Cc3cc(cc(c3)F)F)NC(=O)CC[C@H](C(=O)O)O)
    O; O=C(O)C(O)CCC(=O)NC(C(O)CNC2(c1cccc(c
    1)C(C)(C)C)CCCCC2)Cc3cc(F)cc(F)c3    		 (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid
    1564 1BM
    CHEMBL434369
    ZINC000016052129    		 1 C24 H29 N7 O InChI=1S/C24H29N7O/c1-4-3
    0(5-2)13-12-25-22-15-23(2
    7-20-14-18(32)11-10-17(20
    )3)29-24(28-22)31-16-26-1
    9-8-6-7-9-21(19)31/h6-11,
    14-16,32H,4-5,12-13H2,1-3
    H3,(H2,25,27,28,29);
    OAILDJYOGMMAOQ-UHFFFAOYSA-N    		 Oc1cc(c(cc1)C)Nc2nc(nc(NCCN(CC)CC)c2)n3c
    4ccccc4nc3; CCN(CC)CCNc1cc(nc(n1)n2cnc3c
    2cccc3)Nc4cc(ccc4C)O; CCN(CC)CCNc1cc(Nc2
    cc(O)ccc2C)nc(n1)n3cnc4ccccc34    		 3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL
    1565 1BN
    CHEMBL14192
    DB04581
    ZINC000000169811    		 5 C10 H10 N2 InChI=1S/C10H10N2/c1-2-4-
    10(5-3-1)8-12-7-6-11-9-12
    /h1-7,9H,8H2;
    KKKDZZRICRFGSD-UHFFFAOYSA-N    		 C(n1ccnc1)c2ccccc2; c1ccc(cc1)Cn2ccnc2;
    n1ccn(c1)Cc2ccccc2    		 1-BENZYL-1H-IMIDAZOLE;
    1-BENZYLIMIDAZOLE
    1566 1BO
    CHEMBL14245
    DB02145
    ZINC000001530354    		 55 C4 H10 O InChI=1S/C4H10O/c1-2-3-4-
    5/h5H,2-4H2,1H3;
    LRHPLDYGYMQRHN-UHFFFAOYSA-N    		 CCCCO; OCCCC 1-BUTANOL;
    BUTAN-1-OL
    1567 1BP
    CHEMBL446288
    ZINC000003861678    		 2 C3 H7 Br O InChI=1S/C3H7BrO/c1-3(5)2
    -4/h3,5H,2H2,1H3/t3-/m1/s
    1;
    WEGOLYBUWCMMMY-GSVOUGTGSA-N    		 C[C@@H](O)CBr; CC(CBr)O; C[CH](O)CBr; C[
    C@H](CBr)O; BrCC(O)C    		 1-BROMOPROPANE-2-OL
    1568 1BQ
    CHEMBL2333434
    ZINC000095589460    		 1 C24 H26 N4 O4 S InChI=1S/C24H26N4O4S/c1-2
    7-21-7-6-19(14-20(21)23-2
    2(15-25-26-23)33(27,31)32
    )17-2-4-18(5-3-17)24(30)2
    8-11-8-16(9-12-28)10-13-2
    9/h2-7,14-16,29H,8-13H2,1
    H3,(H,25,26);
    FADYFQASOSLUAS-UHFFFAOYSA-N    		 CN1c2ccc(cc2c3[nH]ncc3[S]1(=O)=O)c4ccc(c
    c4)C(=O)N5CCC(CCO)CC5; CN1c2ccc(cc2-c3c(
    cn[nH]3)S1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CC
    5)CCO; O=C(N1CCC(CCO)CC1)c2ccc(cc2)c5cc4
    c3c(cnn3)S(=O)(=O)N(c4cc5)C    		 [4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone
    1569 1BR
    CHEMBL2333444
    ZINC000095589515    		 1 C22 H26 N4 O2 S InChI=1S/C22H26N4O2S/c1-2
    2(2,3)16-8-6-15(7-9-16)13
    -23-17-10-11-19-18(12-17)
    21-20(14-24-25(21)4)29(27
    ,28)26(19)5/h6-12,14,23H,
    13H2,1-5H3;
    AVFJKWOKOZKXRX-UHFFFAOYSA-N    		 Cn1ncc2c1c3cc(NCc4ccc(cc4)C(C)(C)C)ccc3N
    (C)[S]2(=O)=O; CC(C)(C)c1ccc(cc1)CNc2ccc
    3c(c2)-c4c(cnn4C)S(=O)(=O)N3C; O=S2(=O)c
    1cnn(c1c4c(N2C)ccc(NCc3ccc(cc3)C(C)(C)C)
    c4)C    		 N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide
    1570 1BS
    CHEMBL2346800
    ZINC000095603900    		 1 C26 H24 Cl N5 O InChI=1S/C26H24ClN5O/c1-2
    6(2)14-17-13-18(27)8-9-19
    (17)23(32-26)30-22(12-16-
    6-4-3-5-7-16)24-29-21-10-
    11-28-15-20(21)25(33)31-2
    4/h3-11,13,15,22H,12,14H2
    ,1-2H3,(H,30,32)(H,29,31,
    33)/t22-/m0/s1;
    DQYKHJYAOKSEPD-QFIPXVFZSA-N    		 CC1(Cc2cc(ccc2C(=N1)NC(Cc3ccccc3)C4=NC(=
    O)c5cnccc5N4)Cl)C; Clc1cc2c(cc1)C(=NC(C)
    (C)C2)NC(C4=NC(=O)c3cnccc3N4)Cc5ccccc5;
    CC1(Cc2cc(ccc2C(=N1)N[C@@H](Cc3ccccc3)C4
    =NC(=O)c5cnccc5N4)Cl)C; CC1(C)Cc2cc(Cl)c
    cc2C(=N1)N[CH](Cc3ccccc3)C4=NC(=O)c5cncc
    c5N4; CC1(C)Cc2cc(Cl)ccc2C(=N1)N[C@@H](C
    c3ccccc3)C4=NC(=O)c5cnccc5N4    		 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one
    1571 1BT
    ZINC000095921079    		 1 C23 H18 N8 S InChI=1S/C23H18N8S/c1-13-
    8-15(4-3-7-24)9-14(2)19(1
    3)29-23-30-21-20(25-11-26
    -21)22(31-23)28-16-5-6-18
    -17(10-16)27-12-32-18/h3-
    6,8-12H,1-2H3,(H3,25,26,2
    8,29,30,31)/b4-3+;
    FZDPEDQCVGYRLP-ONEGZZNKSA-N    		 Cc1cc(cc(c1Nc2nc3c(c(n2)Nc4ccc5c(c4)ncs5
    )nc[nH]3)C)C=CC#N; Cc1cc(cc(c1Nc2nc3c(c(
    n2)Nc4ccc5c(c4)ncs5)nc[nH]3)C)/C=C/C#N;
    Cc1cc(C=CC#N)cc(C)c1Nc2nc3[nH]cnc3c(Nc4c
    cc5scnc5c4)n2; N#C\C=C\c1cc(c(c(c1)C)Nc3
    nc2c(ncn2)c(n3)Nc4cc5ncsc5cc4)C; Cc1cc(\
    C=C\C#N)cc(C)c1Nc2nc3[nH]cnc3c(Nc4ccc5sc
    nc5c4)n2    		 (2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile
    1572 1BU
    CHEMBL497033
    ZINC000039273318    		 5 C29 H30 N8 O InChI=1S/C29H30N8O/c1-18-
    6-5-7-22(14-18)37-26(16-2
    5(36-37)29(2,3)4)35-28(38
    )34-21-11-9-20(10-12-21)3
    3-27-23-15-19(30)8-13-24(
    23)31-17-32-27/h5-17H,30H
    2,1-4H3,(H,31,32,33)(H2,3
    4,35,38);
    ZKESOLNZMJUNTF-UHFFFAOYSA-N    		 Cc1cccc(c1)n2nc(cc2NC(=O)Nc3ccc(Nc4ncnc5
    ccc(N)cc45)cc3)C(C)(C)C; Cc1cccc(c1)n2c(
    cc(n2)C(C)(C)C)NC(=O)Nc3ccc(cc3)Nc4c5cc(
    ccc5ncn4)N; O=C(Nc3ccc(Nc2ncnc1c2cc(N)cc
    1)cc3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C    		 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea;
    1-[4-(6-Amino-quinazolin-4-ylamino)-phenyl]-3-(5-tert-butyl-2-m-tolyl-2H-pyrazol-3-yl)-urea
    1573 1BV
    ZINC000098207941    		 6 C41 H51 N7 O9 S InChI=1S/C41H51N7O9S/c1-2
    4(2)56-34-21-33(28-14-15-
    32(55-6)25(3)35(28)43-34)
    57-27-20-31-37(50)44-41(3
    9(52)46-58(53,54)40(4)17-
    18-40)22-26(41)12-10-8-7-
    9-11-13-30(38(51)48(31)23
    -27)42-36(49)29-16-19-47(
    5)45-29/h7-8,11,13-16,19,
    21,24,26-27,30-31H,9-10,1
    2,17-18,20,22-23H2,1-6H3,
    (H,42,49)(H,44,50)(H,46,5
    2)/b8-7+,13-11+/t26-,27-,
    30+,31+,41-/m1/s1;
    ZHIQOLBHZJFLCW-QVARATBXSA-N    		 Cc1c(ccc2c1nc(cc2OC3CC4C(=O)NC5(CC5CCC=C
    CC=CC(C(=O)N4C3)NC(=O)c6ccn(n6)C)C(=O)NS
    (=O)(=O)C7(CC7)C)OC(C)C)OC; O=C(NC2C=CCC
    =CCCC6CC6(C(=O)NS(=O)(=O)C1(C)CC1)NC(=O)
    C5N(C2=O)CC(Oc3c4ccc(OC)c(c4nc(OC(C)C)c3
    )C)C5)c7nn(cc7)C; Cc1c(ccc2c1nc(cc2O[C@@
    H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5CC/C=C/C/C
    =C/[C@@H](C(=O)N4C3)NC(=O)c6ccn(n6)C)C(=
    O)NS(=O)(=O)C7(CC7)C)OC(C)C)OC; COc1ccc2
    c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@@H](NC(=O
    )c5ccn(C)n5)/C=C/C/C=C/CC[C@@H]6C[C@]6(N
    C4=O)C(=O)N[S](=O)(=O)C7(C)CC7)cc(OC(C)C
    )nc2c1C; COc1ccc2c(O[CH]3C[CH]4N(C3)C(=O
    )[CH](NC(=O)c5ccn(C)n5)C=CCC=CCC[CH]6C[C
    ]6(NC4=O)C(=O)N[S](=O)(=O)C7(C)CC7)cc(OC
    (C)C)nc2c1C    		 (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide
    1574 1BW
    ZINC000095921205    		 2 C10 H20 N2 O4 InChI=1S/C10H20N2O4/c1-2-
    3-8(14)12-6-4-11-7(5-13)1
    0(16)9(6)15/h6-7,9-11,13,
    15-16H,2-5H2,1H3,(H,12,14
    )/t6-,7+,9+,10+/m0/s1;
    VBNOVDONOYTBSV-MVHNUAHISA-N    		 CCCC(=O)NC1CNC(C(C1O)O)CO; CCCC(=O)N[C@H
    ]1CN[C@@H]([C@H]([C@@H]1O)O)CO; CCCC(=O)
    N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O; O=C
    (NC1C(O)C(O)C(NC1)CO)CCC; CCCC(=O)N[CH]1
    CN[CH](CO)[CH](O)[CH]1O    		 N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]butanamide
    1575 1BX
    CHEMBL2386127
    ZINC000095921057    		 1 C13 H13 N O3 InChI=1S/C13H13NO3/c1-9-6
    -11(14(17)13(16)7-9)8-10-
    2-4-12(15)5-3-10/h2-7,15,
    17H,8H2,1H3;
    ABLXOGHWKHJQAM-UHFFFAOYSA-N    		 O=C1C=C(C=C(N1O)Cc2ccc(O)cc2)C; CC1=CC(=
    O)N(C(=C1)Cc2ccc(cc2)O)O; CC1=CC(=O)N(O)
    C(=C1)Cc2ccc(O)cc2    		 1-hydroxy-6-(4-hydroxybenzyl)-4-methylpyridin-2(1H)-one
    1576 1BY
    CHEMBL294192
    ZINC000084462598    		 2 C7 H12 N2 O6 P2 InChI=1S/C7H12N2O6P2/c10-
    16(11,12)7(17(13,14)15)5-
    9-6-3-1-2-4-8-6/h1-4,7H,5
    H2,(H,8,9)(H2,10,11,12)(H
    2,13,14,15);
    BHVCADPDEFLLGM-UHFFFAOYSA-N    		 c1ccnc(c1)NCC(P(=O)(O)O)P(=O)(O)O; O[P](
    O)(=O)C(CNc1ccccn1)[P](O)(O)=O; O=P(O)(O
    )C(CNc1ncccc1)P(=O)(O)O    		 [2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
    1577 1BZ
    CHEMBL2386126
    ZINC000034100965    		 0 C13 H13 N O2 InChI=1S/C13H13NO2/c1-10-
    7-12(14(16)13(15)8-10)9-1
    1-5-3-2-4-6-11/h2-8,16H,9
    H2,1H3;
    AVLZAVSZOAQKRC-UHFFFAOYSA-N    		 CC1=CC(=O)N(O)C(=C1)Cc2ccccc2; O=C1C=C(C
    =C(N1O)Cc2ccccc2)C; CC1=CC(=O)N(C(=C1)Cc
    2ccccc2)O    		 6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one
    1578 1C0
    CHEMBL3121194
    ZINC000204848294    		 2 C28 H25 B F2 N2 O6 S InChI=1S/C28H25BF2N2O6S/c
    1-32-28(34)25-21-11-20(16
    -3-4-16)23(12-24(21)39-27
    (25)17-5-7-19(30)8-6-17)3
    3(40(2,36)37)13-15-9-18-1
    4-38-29(35)26(18)22(31)10
    -15/h5-12,16,35H,3-4,13-1
    4H2,1-2H3,(H,32,34);
    BYQYZNOLMVIJLY-UHFFFAOYSA-N    		 Fc1c6B(O)OCc6cc(c1)CN(c4c(cc2c(oc(c2C(=O
    )NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C; B1(
    c2c(cc(cc2F)CN(c3cc4c(cc3C5CC5)c(c(o4)c6
    ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O; CNC(
    =O)c1c(oc2cc(N(Cc3cc(F)c4B(O)OCc4c3)[S](
    C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6    		 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
    1579 1C1 4 C19 H20 Cl F N5 O2 InChI=1S/C19H19ClFN5O2/c2
    0-14-6-5-12(8-15(14)21)25
    -17(27)18(28)26-16-11(9-2
    4-19(22)23)7-10-3-1-2-4-1
    3(10)16/h1-6,8,11,16H,7,9
    H2,(H,25,27)(H,26,28)(H4,
    22,23,24)/p+1/t11-,16-/m1
    /s1;
    PZYMVIYVOCOSHZ-BDJLRTHQSA-O    		 c1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F
    )Cl)CNC(=[NH2+])N; c1ccc2c(c1)C[C@@H]([C
    @H]2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=[NH
    2+])N; Clc1ccc(cc1F)NC(=O)C(=O)NC3c2cccc
    c2CC3CNC(=[NH2+])\N; NC(=[NH2+])NC[C@H]1
    Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F
    )c3; NC(=[NH2+])NC[CH]1Cc2ccccc2[CH]1NC(
    =O)C(=O)Nc3ccc(Cl)c(F)c3    		 amino({[(1R,2R)-1-({[(4-chloro-3-fluorophenyl)amino](oxo)acetyl}amino)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methanimi nium;
    [amino({[(1R,2R)-1-{[(4-chloro-3- fluorophenyl)carbamoyl]formamido}-2,3-dihydro-1H- inden-2-yl]methyl}amino)methylidene]azanium
    1580 1C2
    CHEMBL203517
    DB06887
    ZINC000014952619    		 1 C16 H23 N3 O6 S InChI=1S/C16H23N3O6S/c1-1
    6(2,3)25-15(21)19-9-11-7-
    12(18-26(22,23)24)6-5-10(
    11)8-13(19)14(20)17-4/h5-
    7,13,18H,8-9H2,1-4H3,(H,1
    7,20)(H,22,23,24)/t13-/m0
    /s1;
    PPSSYXOFPICMQD-ZDUSSCGKSA-N    		 CC(C)(C)OC(=O)N1Cc2cc(ccc2CC1C(=O)NC)NS(
    =O)(=O)O; CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)
    =O)cc2CN1C(=O)OC(C)(C)C; CC(C)(C)OC(=O)N
    1Cc2cc(ccc2C[C@H]1C(=O)NC)NS(=O)(=O)O; C
    NC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1
    C(=O)OC(C)(C)C; O=S(=O)(O)Nc1ccc2c(c1)CN
    (C(=O)OC(C)(C)C)C(C(=O)NC)C2    		 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
    1581 1C3 0 C15 H21 N O5 InChI=1S/C15H21NO5/c1-19-
    12-7-10(8-13(20-2)14(12)2
    1-3)9-16-6-4-5-11(16)15(1
    7)18/h7-8,11H,4-6,9H2,1-3
    H3,(H,17,18)/t11-/m0/s1;
    LVFDRCYXLYHJCR-NSHDSACASA-N    		 COc1cc(CN2CCC[C@H]2C(O)=O)cc(OC)c1OC; O=
    C(O)C2N(Cc1cc(OC)c(OC)c(OC)c1)CCC2; COc1
    cc(cc(c1OC)OC)CN2CCC[C@H]2C(=O)O; COc1cc
    (CN2CCC[CH]2C(O)=O)cc(OC)c1OC; COc1cc(cc
    (c1OC)OC)CN2CCCC2C(=O)O    		 1-(3,4,5-trimethoxybenzyl)-L-proline
    1582 1C4
    ZINC000205721684    		 1 C28 H45 N8 O21 P3 S InChI=1S/C28H45N8O21P3S/c
    1-28(2,22(42)25(43)31-6-5
    -16(37)30-7-8-61-10-17(38
    )35-14(27(44)45)3-4-18(39
    )40)11-54-60(51,52)57-59(
    49,50)53-9-15-21(56-58(46
    ,47)48)20(41)26(55-15)36-
    13-34-19-23(29)32-12-33-2
    4(19)36/h12-15,20-22,26,4
    1-42H,3-11H2,1-2H3,(H,30,
    37)(H,31,43)(H,35,38)(H,3
    9,40)(H,44,45)(H,49,50)(H
    ,51,52)(H2,29,32,33)(H2,4
    6,47,48)/t14-,15+,20+,21+
    ,22-,26+/m0/s1;
    WCWCYRFADJEDNS-NOTSHUFBSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)N[C@@H]
    (CCC(=O)O)C(=O)O)O; CC(C)(CO[P](O)(=O)O[
    P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O
    )(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC
    (=O)NCCSCC(=O)N[CH](CCC(O)=O)C(O)=O; CC(
    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)n
    cnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)N[
    C@@H](CCC(O)=O)C(O)=O; O=C(O)C(NC(=O)CSC
    CNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=
    O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O
    )(O)O)CCC(=O)O; CC(C)(COP(=O)(O)OP(=O)(O
    )OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)C(C(=O)NCCC(=O)NCCSCC(=O)NC(CCC(=O)O)C
    (=O)O)O    		 (2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non-preferred name)
    1583 1C5
    CHEMBL273628
    ZINC000015291138    		 1 C26 H39 N4 O10 P InChI=1S/C26H39N4O10P/c1-
    16(31)28-22(15-18-7-10-19
    (11-8-18)40-41(37,38)39)2
    6(36)30-21(13-14-23(32)33
    )25(35)29-20(24(27)34)12-
    9-17-5-3-2-4-6-17/h7-8,10
    -11,17,20-22H,2-6,9,12-15
    H2,1H3,(H2,27,34)(H,28,31
    )(H,29,35)(H,30,36)(H,32,
    33)(H2,37,38,39)/t20-,21+
    ,22+/m1/s1;
    MYZLOAXXVDGNMQ-FSSWDIPSSA-N    		 O=P(O)(O)Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C
    (=O)NC(C(=O)N)CCC2CCCCC2)CCC(=O)O; CC(=O
    )N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH
    ](CCC(O)=O)C(=O)N[CH](CCC2CCCCC2)C(N)=O;
    CC(=O)NC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC(
    CCC(=O)O)C(=O)NC(CCC2CCCCC2)C(=O)N; CC(=
    O)N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N
    [C@@H](CCC(O)=O)C(=O)N[C@H](CCC2CCCCC2)C
    (N)=O; CC(=O)N[C@@H](Cc1ccc(cc1)OP(=O)(O
    )O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC
    2CCCCC2)C(=O)N    		 [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYLMETHYL]ALANINYL]-AMINE
    1584 1C6
    CHEMBL892
    ZINC000013603907    		 10 C17 H19 N3 O2 S InChI=1S/C17H19N3O2S/c1-1
    0-8-18-15(11(2)16(10)22-4
    )9-23-17-19-13-6-5-12(21-
    3)7-14(13)20-17/h5-8H,9H2
    ,1-4H3,(H,19,20);
    XURCIPRUUASYLR-UHFFFAOYSA-N    		 n2c1ccc(OC)cc1nc2SCc3ncc(c(OC)c3C)C; Cc1
    cnc(c(c1OC)C)CSc2[nH]c3cc(ccc3n2)OC; COc
    1ccc2nc([nH]c2c1)SCc3ncc(C)c(OC)c3C    		 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole;
    omeprazole;
    prilosec
    1585 1C7
    CHEMBL2401963
    ZINC000095921024    		 1 C23 H26 N6 O InChI=1S/C23H26N6O/c1-3-1
    8-22(30)27(2)19-15-25-23(
    26-21(19)29(18)17-11-7-8-
    12-17)28-14-13-24-20(28)1
    6-9-5-4-6-10-16/h4-6,9-10
    ,13-15,17-18H,3,7-8,11-12
    H2,1-2H3/t18-/m1/s1;
    JMDRAMDTWLAOHD-GOSISDBHSA-N    		 CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)n4ccnc4c5c
    cccc5)C; O=C1N(c3cnc(nc3N(C1CC)C2CCCC2)n
    5ccnc5c4ccccc4)C; CC[C@@H]1C(=O)N(c2cnc(
    nc2N1C3CCCC3)n4ccnc4c5ccccc5)C; CC[CH]1N
    (C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccnc4c5cccc
    c5; CC[C@H]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)
    n4ccnc4c5ccccc5    		 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imidazol-1-yl)-7,8-dihydropteridin-6(5H)-one
    1586 1C8
    ZINC000095921025    		 1 C20 H23 N7 O S InChI=1S/C20H23N7OS/c1-3-
    15-19(28)25(2)16-10-22-20
    (24-18(16)27(15)13-6-4-5-
    7-13)26-9-8-21-17(26)14-1
    1-29-12-23-14/h8-13,15H,3
    -7H2,1-2H3/t15-/m1/s1;
    HGHXLCCYGNWFLX-OAHLLOKOSA-N    		 CC[CH]1N(C2CCCC2)c3nc(ncc3N(C)C1=O)n4ccn
    c4c5cscn5; CC[C@H]1N(C2CCCC2)c3nc(ncc3N(
    C)C1=O)n4ccnc4c5cscn5; CCC1C(=O)N(c2cnc(
    nc2N1C3CCCC3)n4ccnc4c5cscn5)C; CC[C@@H]1
    C(=O)N(c2cnc(nc2N1C3CCCC3)n4ccnc4c5cscn5
    )C; O=C5N(c1c(nc(nc1)n2ccnc2c3ncsc3)N(C4
    CCCC4)C5CC)C    		 (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4-yl)-1H-imidazol-1-yl]-7,8-dihydropteridin-6(5H)-one
    1587 1C9
    CHEMBL2110732
    DB11963
    ZINC000072266312    		 3 C24 H25 Cl F N5 O2 InChI=1S/C24H25ClFN5O2/c1
    -33-22-14-20-17(24(28-15-
    27-20)29-16-7-8-19(26)18(
    25)12-16)13-21(22)30-23(3
    2)6-5-11-31-9-3-2-4-10-31
    /h5-8,12-15H,2-4,9-11H2,1
    H3,(H,30,32)(H,27,28,29)/
    b6-5+;
    LVXJQMNHJWSHET-AATRIKPKSA-N    		 COc1cc2c(cc1NC(=O)C=CCN3CCCCC3)c(ncn2)Nc
    4ccc(c(c4)Cl)F; COc1cc2ncnc(Nc3ccc(F)c(C
    l)c3)c2cc1NC(=O)\C=C\CN4CCCCC4; COc1cc2c
    (cc1NC(=O)/C=C/CN3CCCCC3)c(ncn2)Nc4ccc(c
    (c4)Cl)F; COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c
    2cc1NC(=O)C=CCN4CCCCC4; Fc1ccc(cc1Cl)Nc4
    ncnc2c4cc(c(OC)c2)NC(=O)/C=C/CN3CCCCC3    		 (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide;
    Dacomitinib
    1588 1CA
    CHEMBL1498
    ZINC000003833823    		 22 C21 H30 O3 InChI=1S/C21H30O3/c1-20-9
    -7-14(23)11-13(20)3-4-15-
    16-5-6-18(19(24)12-22)21(
    16,2)10-8-17(15)20/h11,15
    -18,22H,3-10,12H2,1-2H3/t
    15-,16-,17-,18+,20-,21-/m
    0/s1;
    ZESRJSPZRDMNHY-YFWFAHHUSA-N    		 O=C4C=C2C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(
    C)CC4; C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)
    CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO; C[C@]
    12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)
    CCC4=CC(=O)CC[C@]34C; C[C]12CC[CH]3[CH](
    CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO;
    CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC3
    4C    		 DESOXYCORTICOSTERONE;
    4-PREGNEN-21-OL-3,20-DIONE;
    DOC;
    21-HYDROXYPROGESTERONE
    1589 1CB
    CHEMBL1171859
    ZINC000004789977    		 1 C5 H11 N InChI=1S/C5H11N/c6-5-3-1-
    2-4-5/h5H,1-4,6H2;
    NISGSNTVMOOSJQ-UHFFFAOYSA-N    		 NC1CCCC1; C1CCC(C1)N CYCLOPENTANAMINE
    1590 1CC
    ZINC000098207942    		 0 C10 H14 N3 O9 P InChI=1S/C10H14N3O9P/c11-
    8-4(9(15)16)2-13(10(17)12
    -8)7-1-5(14)6(22-7)3-21-2
    3(18,19)20/h2,5-7,14H,1,3
    H2,(H,15,16)(H2,11,12,17)
    (H2,18,19,20)/t5-,6+,7+/m
    0/s1;
    WEUNVGZSKGOUOC-RRKCRQDMSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)C
    (=O)O)COP(=O)(O)O)O; C1C(C(OC1N2C=C(C(=N
    C2=O)N)C(=O)O)COP(=O)(O)O)O; NC1=NC(=O)N
    (C=C1C(O)=O)[C@H]2C[C@H](O)[C@@H](CO[P](
    O)(O)=O)O2; O=C(O)C=1C(=NC(=O)N(C=1)C2OC
    (C(O)C2)COP(=O)(O)O)N; NC1=NC(=O)N(C=C1C
    (O)=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2    		 5-carboxy-2'-deoxycytidine monophosphate
    1591 1CD
    DB06888
    ZINC000003820290    		 1 C22 H21 N5 O3 InChI=1S/C22H21N5O3/c1-12
    -10-13-11-26(12)8-9-27-22
    (29)15-5-2-4-14(18(15)25-
    27)19-21(28)23-16-6-3-7-1
    7(30-13)20(16)24-19/h2-7,
    12-13,25H,8-11H2,1H3,(H,2
    3,28)/t12-,13+/m1/s1;
    KBLPHMRCKHFBJB-OLZOCXBDSA-N    		 C[C@@H]1C[C@H]2C[N@]1CCN3C(=O)c4cccc(c4N
    3)C5=Nc6c(cccc6O2)NC5=O; O=C5Nc3cccc4OC6
    CN(CCN2Nc1c(cccc1C2=O)C5=Nc34)C(C)C6; CC
    1CC2CN1CCN3C(=O)c4cccc(c4N3)C5=Nc6c(cccc
    6O2)NC5=O; C[C@@H]1C[C@H]2CN1CCN3Nc4c(cc
    cc4C5=Nc6c(NC5=O)cccc6O2)C3=O; C[CH]1C[C
    H]2CN1CCN3Nc4c(cccc4C5=Nc6c(NC5=O)cccc6O
    2)C3=O    		 (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25 ),18,20-HEPTAENE-23,26-DIONE;
    5H,10H-17,19-(IMINOMETHANO)-4,6:9,12-DIMETHANODIBENZ[B,F][1,4,8,9,12]OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7,8,11,12- TETRAHYDRO-10-METHYL-,(10R,12S)
    1592 1CE
    CHEMBL1213446
    DB06889
    ZINC000004511491    		 8 C12 H12 N6 O S InChI=1S/C12H12N6OS/c19-1
    2-10-7-3-1-2-4-8(7)20-11(
    10)13-6-18(12)5-9-14-16-1
    7-15-9/h6H,1-5H2,(H,14,15
    ,16,17);
    QSBQXAOOVSQABJ-UHFFFAOYSA-N    		 O=C1N(Cc2[nH]nnn2)C=Nc3sc4CCCCc4c13; O=C
    1c3c4c(sc3N=CN1Cc2nnnn2)CCCC4; C1CCc2c(c
    3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1    		 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
    1593 1CF
    ZINC000098207943    		 0 C8 H16 O6 InChI=1S/C8H16O6/c1-4-5(1
    0)6(11)7(12)8(14-4)13-3-2
    -9/h4-12H,2-3H2,1H3/t4-,5
    +,6+,7-,8-/m0/s1;
    WEKZOSZDHREWIU-SHGPDSBTSA-N    		 C[CH]1O[CH](OCCO)[CH](O)[CH](O)[CH]1O; C
    [C@@H]1O[C@H](OCCO)[C@@H](O)[C@H](O)[C@@
    H]1O; C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1
    )OCCO)O)O)O; CC1C(C(C(C(O1)OCCO)O)O)O; O
    (CCO)C1OC(C(O)C(O)C1O)C    		 2-hydroxyethyl 6-deoxy-beta-L-galactopyranoside;
    2-hydroxyethyl 6-deoxy-beta-L-galactoside;
    2-hydroxyethyl 6-deoxy-L-galactoside;
    2-hydroxyethyl 6-deoxy-galactoside
    1594 1CG
    ZINC000095920916    		 1 C23 H18 F N3 O6 S InChI=1S/C23H18FN3O6S/c24
    -15-7-11-17(12-8-15)27-34
    (31,32)20(22-26-18-3-1-2-
    4-19(18)33-22)13-14-5-9-1
    6(10-6-14)25-21(28)23(29)
    30/h1-12,20,27H,13H2,(H,2
    5,28)(H,29,30)/t20-/m0/s1;
    ZSINWSQBKYZRCH-FQEVSTJZSA-N    		 O=C(O)C(=O)Nc1ccc(cc1)CC(c2nc3ccccc3o2)S
    (=O)(=O)Nc4ccc(F)cc4; c1ccc2c(c1)nc(o2)[
    C@H](Cc3ccc(cc3)NC(=O)C(=O)O)S(=O)(=O)Nc
    4ccc(cc4)F; OC(=O)C(=O)Nc1ccc(C[C@@H](c2
    oc3ccccc3n2)[S](=O)(=O)Nc4ccc(F)cc4)cc1;
    c1ccc2c(c1)nc(o2)C(Cc3ccc(cc3)NC(=O)C(=
    O)O)S(=O)(=O)Nc4ccc(cc4)F; OC(=O)C(=O)Nc
    1ccc(C[CH](c2oc3ccccc3n2)[S](=O)(=O)Nc4c
    cc(F)cc4)cc1    		 [(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid
    1595 1CH
    ZINC000000342587    		 1 C20 H22 N2 O2 InChI=1S/C20H22N2O2/c1-20
    (2)13-15-10-6-7-11-16(15)
    18(22-20)21-17(19(23)24)1
    2-14-8-4-3-5-9-14/h3-11,1
    7H,12-13H2,1-2H3,(H,21,22
    )(H,23,24)/t17-/m0/s1;
    SKZOZLFDNIMQMW-KRWDZBQOSA-N    		 CC1(C)Cc2ccccc2C(=N1)N[C@@H](Cc3ccccc3)C
    (O)=O; CC1(C)Cc2ccccc2C(=N1)N[CH](Cc3ccc
    cc3)C(O)=O; CC1(Cc2ccccc2C(=N1)NC(Cc3ccc
    cc3)C(=O)O)C; CC1(Cc2ccccc2C(=N1)N[C@@H]
    (Cc3ccccc3)C(=O)O)C; O=C(O)C(NC1=NC(Cc2c
    cccc12)(C)C)Cc3ccccc3    		 N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine
    1596 1CI
    CHEMBL1229718
    ZINC000000156200    		 8 C9 H7 Cl N2 InChI=1S/C9H7ClN2/c10-8-1
    -3-9(4-2-8)12-6-5-11-7-12
    /h1-7H;
    BARLRKAYTDVUIS-UHFFFAOYSA-N    		 Clc1ccc(cc1)n2ccnc2; c1cc(ccc1n2ccnc2)Cl 1-(4-CHLOROPHENYL)-1H-IMIDAZOLE
    1597 1CJ
    ZINC000098207944    		 0 C10 H12 N2 O2 InChI=1S/C10H12N2O2/c1-2-
    14-10(13)8-7-11-12-6-4-3-
    5-9(8)12/h3-7,10,13H,2H2,
    1H3/t10-/m1/s1;
    PRBAQSLZJZOCSB-SNVBAGLBSA-N    		 n1cc(c2ccccn12)C(O)OCC; CCO[CH](O)c1cnn2
    ccccc12; CCO[C@@H](O)c1cnn2ccccc12; CCOC
    (c1cnn2c1cccc2)O; CCO[C@H](c1cnn2c1cccc2
    )O    		 (R)-ethoxy(pyrazolo[1,5-a]pyridin-3-yl)methanol
    1598 1CK
    CHEMBL323594    		 1 C11 H10 Br N3 O InChI=1S/C11H10BrN3O/c1-7
    -6-10(15-14-7)13-11(16)8-
    2-4-9(12)5-3-8/h2-6H,1H3,
    (H2,13,14,15,16);
    PXLNCBTUYNESDD-UHFFFAOYSA-N    		 Cc1[nH]nc(NC(=O)c2ccc(Br)cc2)c1; O=C(Nc1
    nnc(c1)C)c2ccc(Br)cc2; Cc1cc(n[nH]1)NC(=
    O)c2ccc(cc2)Br    		 4-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide
    1599 1CL 36 Fe8 S7 InChI=1S/8Fe.7S;
    JKVMXLBGZBULKV-UHFFFAOYSA-N    		 [S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3S45[Fe]
    6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58; [Fe]|1|2S
    |3[Fe]S|1[Fe]S|2[Fe]|3[S]45[Fe]|6S|7[Fe]
    |8S|6[Fe]4S|8[Fe]5|7    		 FE(8)-S(7) CLUSTER, OXIDIZED
    1600 1CM
    DB06890
    ZINC000000030669    		 1 C15 H16 N2 O InChI=1S/C15H16N2O/c1-2-1
    4(12-6-4-3-5-7-12)15(18)1
    7-13-8-10-16-11-9-13/h3-1
    1,14H,2H2,1H3,(H,16,17,18
    )/t14-/m1/s1;
    MODBYAQUXXEFRM-CQSZACIVSA-N    		 O=C(Nc1ccncc1)C(c2ccccc2)CC; CC[CH](C(=O
    )Nc1ccncc1)c2ccccc2; CC[C@H](c1ccccc1)C(
    =O)Nc2ccncc2; CCC(c1ccccc1)C(=O)Nc2ccncc
    2; CC[C@@H](C(=O)Nc1ccncc1)c2ccccc2    		 (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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