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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    42201
    WTF
    CHEMBL4641320    		 8 C21 H22 F N3 O3 S2 InChI=1S/C21H22FN3O3S2/c1
    -3-30(27,28)19-7-5-4-6-16
    (19)20(26)25-11-10-24(13-
    14(25)2)21-23-17-9-8-15(2
    2)12-18(17)29-21/h4-9,12,
    14H,3,10-11,13H2,1-2H3/t1
    4-/m0/s1;
    UKQOLPNYRVPCBM-AWEZNQCLSA-N    		 CC[S](=O)(=O)c1ccccc1C(=O)N2CCN(C[C@@H]2
    C)c3sc4cc(F)ccc4n3; CCS(=O)(=O)c1ccccc1C
    (=O)N2CCN(CC2C)c3nc4ccc(cc4s3)F; CCS(=O)
    (=O)c4c(C(=O)N1C(CN(CC1)c2nc3c(s2)cc(cc3
    )F)C)cccc4; CC[S](=O)(=O)c1ccccc1C(=O)N2
    CCN(C[CH]2C)c3sc4cc(F)ccc4n3; CCS(=O)(=O
    )c1ccccc1C(=O)N2CCN(C[C@@H]2C)c3nc4ccc(c
    c4s3)F    		 [2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone
    42202
    WTG    		 1 C20 H18 F N3 O5 InChI=1S/C20H18FN3O5/c1-2
    9-15-10-11(6-7-14(15)25)8
    -9-22-19(27)16-17(26)20(2
    8)24-18(23-16)12-4-2-3-5-
    13(12)21/h2-7,10,25-26H,8
    -9H2,1H3,(H,22,27)(H,23,2
    4,28);
    HSBCFDIQFPZSGO-UHFFFAOYSA-N    		 COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3
    ccccc3F)O; COc1cc(CCNC(=O)C2=C(O)C(=O)N=
    C(N2)c3ccccc3F)ccc1O; c3c(c(OC)cc(CCNC(=
    O)C2=C(O)C(=O)N=C(c1c(cccc1)F)N2)c3)O    		 2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
    42203
    WTI
    CHEMBL602931
    ZINC000045386294    		 1 C18 H15 N3 O3 S InChI=1S/C18H15N3O3S/c19-
    17-13(10-1-3-11(4-2-10)18
    (20)22)7-12(8-21-17)16-15
    -14(9-25-16)23-5-6-24-15/
    h1-4,7-9H,5-6H2,(H2,19,21
    )(H2,20,22);
    AWUXFIAHZKNRJF-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(cnc2N)c3c4c(cs3)OCCO4)C(=O
    )N; NC(=O)c1ccc(cc1)c2cc(cnc2N)c3scc4OCC
    Oc34; O=C(N)c1ccc(cc1)c4cc(c2scc3OCCOc23
    )cnc4N    		 4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE
    42204
    WTJ
    CHEMBL598973
    ZINC000045365283    		 1 C16 H20 N4 O3 S InChI=1S/C16H20N4O3S/c1-2
    0(2)4-3-18-16(21)11-7-10(
    8-19-15(11)17)14-13-12(9-
    24-14)22-5-6-23-13/h7-9H,
    3-6H2,1-2H3,(H2,17,19)(H,
    18,21);
    XGNFTBBPLXKQQH-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cc(cnc1N)c2c3c(cs2)OCCO3;
    CN(C)CCNC(=O)c1cc(cnc1N)c2scc3OCCOc23;
    O=C(NCCN(C)C)c3cc(c1scc2OCCOc12)cnc3N    		 2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)-N-[2-(DIMETHYLAMINO)ETHYL]PYRIDINE-3-CARBOXAMIDE
    42205
    WTK    		 2 C14 H20 N2 O4 S InChI=1S/C14H20N2O4S/c1-3
    -14(17)15-11-6-7-13(12(10
    -11)20-2)21(18,19)16-8-4-
    5-9-16/h6-7,10H,3-5,8-9H2
    ,1-2H3,(H,15,17);
    AILXTTJHSNVSTA-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(c(c1)OC)S(=O)(=O)N2CCCC2;
    CCC(=O)Nc1ccc(c(OC)c1)[S](=O)(=O)N2CCCC2    		 ~{N}-(3-methoxy-4-pyrrolidin-1-ylsulfonyl-phenyl)propanamide;
    WT6
    42206
    WTM    		 1 C19 H17 F N4 O4 InChI=1S/C19H17FN4O4/c1-2
    8-14-10-11(6-8-21-14)7-9-
    22-18(26)15-16(25)19(27)2
    4-17(23-15)12-4-2-3-5-13(
    12)20/h2-6,8,10,25H,7,9H2
    ,1H3,(H,22,26)(H,23,24,27
    );
    UVUDZFBAAXHOBN-UHFFFAOYSA-N    		 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3cccc
    c3F)ccn1; C=1(NC(=O)C(=C(N=1)C(=O)NCCc2c
    c(OC)ncc2)O)c3ccccc3F; COc1cc(ccn1)CCNC(
    =O)C2=C(C(=O)NC(=N2)c3ccccc3F)O    		 2-(2-fluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide
    42207
    WTN
    CHEMBL5219789    		 1 C20 H25 N5 O4 S InChI=1S/C20H25N5O4S/c1-2
    1-14-10-25-19(29-11-14)17
    (9-22-25)30(27,28)24-20(2
    6)23-18-15-6-2-4-12(15)8-
    13-5-3-7-16(13)18/h8-9,14
    ,21H,2-7,10-11H2,1H3,(H2,
    23,24,26)/t14-/m0/s1;
    NDRARVKETDZHBS-AWEZNQCLSA-N    		 CNC1Cn2c(c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5
    c3CCC5)CCC4)OC1; CN[CH]1COc2n(C1)ncc2[S]
    (=O)(=O)NC(=O)Nc3c4CCCc4cc5CCCc35; O=C(N
    c1c2CCCc2cc2CCCc21)NS(=O)(=O)c1cnn2CC(CO
    c12)NC; CN[C@@H]1COc2n(C1)ncc2[S](=O)(=O
    )NC(=O)Nc3c4CCCc4cc5CCCc35; CN[C@H]1Cn2c
    (c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)C
    CC4)OC1    		 (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
    42208
    WTO    		 3 C15 H20 N2 O5 S InChI=1S/C15H20N2O5S/c1-3
    -14(18)16-11-6-8-12(9-7-1
    1)23(20,21)17-10-4-5-13(1
    7)15(19)22-2/h6-9,13H,3-5
    ,10H2,1-2H3,(H,16,18)/t13
    -/m0/s1;
    XUWWNCVLMRGMIO-ZDUSSCGKSA-N    		 CCC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCC[C@H]2C(
    =O)OC; CCC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC
    2C(=O)OC; CCC(=O)Nc1ccc(cc1)[S](=O)(=O)N
    2CCC[CH]2C(=O)OC; CCC(=O)Nc1ccc(cc1)[S](
    =O)(=O)N2CCC[C@H]2C(=O)OC    		 methyl (2~{S})-1-[4-(propanoylamino)phenyl]sulfonylpyrrolidine-2-carboxylate
    42209
    WTP
    CHEMBL3426891
    ZINC000223794853    		 2 C20 H27 Cl N6 O InChI=1S/C20H27ClN6O/c1-2
    6-8-10-27(11-9-26)16-6-4-
    15(5-7-16)24-20-23-14-18(
    21)19(25-20)22-13-17-3-2-
    12-28-17/h4-7,14,17H,2-3,
    8-13H2,1H3,(H2,22,23,24,2
    5)/t17-/m1/s1;
    MMJSYUQCKWEFRW-QGZVFWFLSA-N    		 CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NCC4CCC
    O4)Cl; CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[C
    @H]4CCCO4)n3)cc2; c1(nc(ncc1Cl)Nc3ccc(N2
    CCN(C)CC2)cc3)NCC4OCCC4; CN1CCN(CC1)c2cc
    c(cc2)Nc3ncc(c(n3)NC[C@H]4CCCO4)Cl; CN1C
    CN(CC1)c2ccc(Nc3ncc(Cl)c(NC[CH]4CCCO4)n3
    )cc2    		 5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine
    42210
    WTQ    		 3 C5 H5 N O2 InChI=1S/C5H5NO2/c7-4-2-1
    -3-5(8)6-4/h1-3H,(H2,6,7,
    8);
    WLFXSECCHULRRO-UHFFFAOYSA-N    		 Oc1cccc(O)n1; c1cc(nc(c1)O)O pyridine-2,6-diol
    42211
    WTS
    CHEMBL27768
    ZINC000004096162    		 1 C28 H40 O8 InChI=1S/C28H40O8/c1-7-9-
    20(30)35-24-16(4)27(34)18
    (22-25(5,6)28(22,24)36-21
    (31)10-8-2)12-17(14-29)13
    -26(33)19(27)11-15(3)23(2
    6)32/h11-12,16,18-19,22,2
    4,29,33-34H,7-10,13-14H2,
    1-6H3/t16-,18+,19-,22-,24
    -,26-,27-,28-/m1/s1;
    BQJRUJTZSGYBEZ-YVQNUNKESA-N    		 CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O
    )CO)C4C1(C4(C)C)OC(=O)CCC)O)C; CCCC(=O)O
    [C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@
    H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)O
    C(=O)CCC)O)C; CCCC(=O)O[C@@H]1[C@@H](C)[
    C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=
    C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCC;
    CC4=CC1C(CC(CO)=CC2C1(O)C(C(C3(C2C3(C)C)
    OC(=O)CCC)OC(CCC)=O)C)(C4=O)O; CCCC(=O)O
    [CH]1[CH](C)[C]2(O)[CH](C=C(CO)C[C]3(O)[
    CH]2C=C(C)C3=O)[CH]4C(C)(C)[C]14OC(=O)CC
    C    		 Phorbol 12,13-dibutyrate;
    (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
    42212
    WTT    		 2 C30 H28 F3 N3 O4 InChI=1S/C30H28F3N3O4/c31
    -30(32,33)40-25-12-3-20(4
    -13-25)16-34-29(39)26-18-
    36-17-24(11-14-27(36)35-2
    6)23-9-7-22(8-10-23)21-5-
    1-19(2-6-21)15-28(37)38/h
    3-4,7-14,17-19,21H,1-2,5-
    6,15-16H2,(H,34,39)(H,37,
    38)/t19-,21-;
    KFGSQOIWOCDWAS-XUTJKUGGSA-N    		 c1cc(ccc1CNC(=O)c2cn3cc(ccc3n2)c4ccc(cc4
    )C5CCC(CC5)CC(=O)O)OC(F)(F)F; OC(=O)C[C@
    H]1CC[C@@H](CC1)c2ccc(cc2)c3ccc4nc(cn4c3
    )C(=O)NCc5ccc(OC(F)(F)F)cc5; O=C(O)CC1CC
    C(CC1)c1ccc(cc1)c1ccc2nc(cn2c1)C(=O)NCc1
    ccc(OC(F)(F)F)cc1; OC(=O)C[CH]1CC[CH](CC
    1)c2ccc(cc2)c3ccc4nc(cn4c3)C(=O)NCc5ccc(
    OC(F)(F)F)cc5    		 [(1S,4r)-4-{4-[(4S)-2-({[4-(trifluoromethoxy)phenyl]methyl}carbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl}cyclohexyl]acetic acid
    42213
    WTU    		 2 C13 H18 N2 O3 S InChI=1S/C13H18N2O3S/c1-2
    -13(16)14-11-5-7-12(8-6-1
    1)19(17,18)15-9-3-4-10-15
    /h5-8H,2-4,9-10H2,1H3,(H,
    14,16);
    BUKVLOUZYWYDCR-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2; CCC(
    =O)Nc1ccc(cc1)[S](=O)(=O)N2CCCC2    		 ~{N}-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;
    WT6
    42214
    WTV    		 2 C34 H44 F N3 O7 InChI=1S/C34H44FN3O7/c1-2
    2(2)17-29(31(39)36-27(20-
    28-9-6-15-43-28)19-25-14-
    16-44-33(25)41)37-32(40)3
    0(18-23-10-12-26(35)13-11
    -23)38-34(42)45-21-24-7-4
    -3-5-8-24/h3-5,7-8,10-13,
    22,25,27-30H,6,9,14-21H2,
    1-2H3,(H,36,39)(H,37,40)(
    H,38,42)/t25-,27+,28+,29-
    ,30-/m0/s1;
    KTLVPXDSLURVFT-PAVWDGINSA-N    		 CC(C)C[C@@H](C(=O)N[C@H](C[C@@H]1CCOC1=O
    )C[C@H]2CCCO2)NC(=O)[C@H](Cc3ccc(cc3)F)N
    C(=O)OCc4ccccc4; Fc1ccc(cc1)CC(NC(=O)OCc
    1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)
    CC1CCOC1=O; CC(C)C[CH](NC(=O)[CH](Cc1ccc
    (F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]
    3CCCO3)C[CH]4CCOC4=O; CC(C)C[C@H](NC(=O)
    [C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O
    )N[C@@H](C[C@H]3CCCO3)C[C@@H]4CCOC4=O; C
    C(C)CC(C(=O)NC(CC1CCOC1=O)CC2CCCO2)NC(=O
    )C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4    		 N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2R)-oxolan-2-yl]-3-[(3R)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide
    42215
    WTZ
    ZINC000001731112    		 1 C5 H10 O4 InChI=1S/C5H10O4/c1-3(6)5
    (2,9)4(7)8/h3,6,9H,1-2H3,
    (H,7,8)/t3-,5-/m1/s1;
    AOWPAWLEXIYETE-NQXXGFSBSA-N    		 C[C@H]([C@](C)(C(=O)O)O)O; CC(C(C)(C(=O)
    O)O)O; O=C(O)C(O)(C)C(O)C; C[CH](O)[C](C
    )(O)C(O)=O; C[C@@H](O)[C@@](C)(O)C(O)=O    		 (2R,3R)-2,3-Dihydroxy-2-methylbutanoic acid
    42216
    WU0
    CHEMBL66223    		 1 C20 H14 O4 InChI=1S/C20H14O4/c21-19(
    22)15-8-4-13(5-9-15)17-2-
    1-3-18(12-17)14-6-10-16(1
    1-7-14)20(23)24/h1-12H,(H
    ,21,22)(H,23,24);
    KFHMRRYUOBRPAA-UHFFFAOYSA-N    		 c1cc(cc(c1)c2ccc(cc2)C(=O)O)c3ccc(cc3)C(
    =O)O; OC(=O)c1ccc(cc1)c2cccc(c2)c3ccc(cc
    3)C(O)=O    		 4-[3-(4-carboxyphenyl)phenyl]benzoic acid;
    [1,1':3',1''-Terphenyl]-4,4''-dicarboxylic acid
    42217
    WU1
    CHEMBL4853072    		 2 C27 H31 Cl N4 O2 InChI=1S/C27H31ClN4O2/c1-
    17-26(18(2)34-31-17)20-13
    -14-32-25(16-20)30-23(27(
    32)29-21-7-5-4-6-8-21)11-
    9-19-10-12-24(33-3)22(28)
    15-19/h10,12-16,21,29H,4-
    9,11H2,1-3H3;
    NZXSWCLCRDCHGN-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2ccn3c(c2)nc(c3NC4CCCCC4)C
    Cc5ccc(c(c5)Cl)OC; COc1ccc(CCc2nc3cc(ccn
    3c2NC4CCCCC4)c5c(C)onc5C)cc1Cl    		 2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine
    42218
    WU2    		 2 C29 H40 N4 O4 InChI=1S/C29H40N4O4/c1-10
    -12-21(11-2)37-24-14-13-2
    0(29(5,6)7)16-22(24)30-28
    (34)27-19(4)33(32-31-27)2
    3-15-18(3)25(35-8)17-26(2
    3)36-9/h13-17,21H,10-12H2
    ,1-9H3,(H,30,34)/t21-/m0/
    s1;
    VDHSAAKREKQAEL-NRFANRHFSA-N    		 CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3c
    c(C)c(OC)cc3OC)C(C)(C)C; CCCC(CC)Oc1ccc(
    cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)C)C)C
    (C)(C)C; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c
    (n(nn2)c3cc(c(cc3OC)OC)C)C)C(C)(C)C; CCC
    [C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(
    C)c(OC)cc3OC)C(C)(C)C; CC(C)(C)c1cc(NC(=
    O)c2nnn(c3cc(C)c(cc3OC)OC)c2C)c(OC(CC)CC
    C)cc1    		 (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
    42219
    WU3    		 2 C15 H30 O2 S InChI=1S/C15H30O2S/c1-3-4
    -5-6-7-8-9-10-11-12-13-18
    -14(2)15(16)17/h14H,3-13H
    2,1-2H3,(H,16,17)/t14-/m0
    /s1;
    YXNWKYMLMYBZSA-AWEZNQCLSA-N    		 CCCCCCCCCCCCSC(C)C(=O)O; CCCCCCCCCCCCS[C
    @@H](C)C(O)=O; CCCCCCCCCCCCS[CH](C)C(O)=
    O; CCCCCCCCCCCCS[C@@H](C)C(=O)O    		 (2S)-2-dodecylsulfanylpropanoic acid
    42220
    WU4    		 1 C28 H37 N3 O InChI=1S/C28H37N3O/c1-17(
    2)11-12-19-9-6-10-20-21-1
    4-27-16-31-18(3)8-7-13-28
    (31,25(32)30-27)15-22(27)
    26(4,5)24(21)29-23(19)20/
    h6,9-11,18,22,29H,7-8,12-
    16H2,1-5H3,(H,30,32)/t18-
    ,22+,27+,28-/m0/s1;
    OMTRTWVJZBEAAJ-AEQSLLNGSA-N    		 CC1CCCC23N1CC4(Cc5c6cccc(c6[nH]c5C(C4C2)
    (C)C)CC=C(C)C)NC3=O; C[C@H]1CCC[C@@]23C[
    C@@H]4C(C)(C)c5[nH]c6c(CC=C(C)C)cccc6c5C
    [C@]4(CN12)NC3=O; N2C(=O)C51N(C(CCC1)C)C
    C24Cc6c3c(c(ccc3)C\C=C(/C)C)nc6C(C)(C)C4
    C5; C[C@H]1CCC[C@]23N1C[C@@]4(Cc5c6cccc(
    c6[nH]c5C([C@H]4C2)(C)C)CC=C(C)C)NC3=O;
    C[CH]1CCC[C]23C[CH]4C(C)(C)c5[nH]c6c(CC=
    C(C)C)cccc6c5C[C]4(CN12)NC3=O    		 (6aR,7aS,11S,13aS)-6,6,11-trimethyl-4-(3-methylbut-2-en-1-yl)-6,6a,7,8,9,10,11,14-octahydro-5H,13H-13a,7a-(epiminomethano)quinolizino[2,3-b]carbazol-16-one
    42221
    WU5    		 10 C25 H41 F O2 InChI=1S/C25H41FO2/c1-16(
    4-6-19(28)15-26)21-8-9-22
    -20-7-5-17-14-18(27)10-12
    -24(17,2)23(20)11-13-25(2
    1,22)3/h16-18,20-23,27H,4
    -15H2,1-3H3/t16-,17-,18-,
    20+,21-,22+,23+,24+,25-/m
    1/s1;
    YECICDGDDQGLJC-QIAJLKNUSA-N    		 C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(C
    C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O
    )C)C; CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3
    (CCC(C4)O)C)C; FCC(=O)CCC(C)C1CCC2C3CCC4
    CC(O)CCC4(C)C3CCC12C; C[CH](CCC(=O)CF)[C
    H]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[
    CH]3CC[C]12C; C[C@H](CCC(=O)CF)[C@H]1CC[
    C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)
    [C@H]3CC[C@]12C    		 (5R)-1-fluoro-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]hexan-2-one (non-preferred name)
    42222
    WU6    		 4 C26 H32 N4 O6 InChI=1S/C26H32N4O6/c1-7-
    9-18(8-2)36-22-12-10-17(2
    6(32)35-6)14-20(22)27-25(
    31)24-16(3)30(29-28-24)21
    -15-19(33-4)11-13-23(21)3
    4-5/h10-15,18H,7-9H2,1-6H
    3,(H,27,31)/t18-/m0/s1;
    BBIKGMAYADRVGI-SFHVURJKSA-N    		 CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3
    cc(OC)ccc3OC)C(=O)OC; CCC[CH](CC)Oc1ccc(
    cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)O
    C; CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3c
    c(ccc3OC)OC)C)C(=O)OC; O=C(OC)c1cc(NC(=O
    )c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc
    1; CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2
    )c3cc(ccc3OC)OC)C)C(=O)OC    		 methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate
    42223
    WU7    		 1 C41 H82 N2 O6 P InChI=1S/C41H81N2O6P/c1-6
    -8-10-12-14-16-18-20-21-2
    3-25-27-29-31-33-35-41(45
    )42-39(38-49-50(46,47)48-
    37-36-43(3,4)5)40(44)34-3
    2-30-28-26-24-22-19-17-15
    -13-11-9-7-2/h20-21,32,34
    ,39-40,44H,6-19,22-31,33,
    35-38H2,1-5H3,(H-,42,45,4
    6,47)/p+1/b21-20-,34-32+/
    t39-,40-/m0/s1;
    NBEADXWAAWCCDG-MIWXFSMVSA-O    		 C(CCCCCCCCCC)CCC=[C@H]C(O)C(COP(OCC[N+](
    C)(C)C)(O)=O)NC(CCCCCCC[C@H]=CCCCCCCCC)=
    O; CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(
    =O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCC
    CC; CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+
    ](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC)O; CCC
    CCCCCCCCCC\C=C\[C@H](O)[C@H](CO[P](O)(=O
    )OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCC
    CC; CCCCCCCCCCCCC/C=C/[C@@H]([C@H](COP(=
    O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CC
    CCCCCC)O    		 (4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium;
    N-oleoylsphingosine-1-phosphocholine;
    C18:1 Sphingomyelin
    42224
    WU8    		 2 C17 H34 O2 S InChI=1S/C17H34O2S/c1-4-5
    -6-7-8-9-10-11-12-13-14-2
    0-15-17(2,3)16(18)19/h4-1
    5H2,1-3H3,(H,18,19);
    CBYMTUKZNNXAOB-UHFFFAOYSA-N    		 CCCCCCCCCCCCSCC(C)(C)C(=O)O; CCCCCCCCCCC
    CSCC(C)(C)C(O)=O    		 3-dodecylsulfanyl-2,2-dimethyl-propanoic acid
    42225
    WU9    		 2 C32 H51 F O4 InChI=1S/C32H51FO4/c1-5-1
    6-35-17-18-36-19-20-37-26
    -12-14-31(3)24(21-26)7-9-
    27-29-11-10-28(23(2)6-8-2
    5(34)22-33)32(29,4)15-13-
    30(27)31/h1,23-24,26-30H,
    6-22H2,2-4H3/t23-,24-,26-
    ,27+,28-,29+,30+,31+,32-/
    m1/s1;
    SORPIYTZLRHZCE-XONLEZLMSA-N    		 C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC
    [C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C
    )OCCOCCOCC#C; CC(CCC(=O)CF)C1CCC2C1(CCC3
    C2CCC4C3(CCC(C4)OCCOCCOCC#C)C)C; C[C@H](
    CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3
    [C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OCCOCCOC
    C#C)C)C; C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH
    ]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC
    COCCOCC#C; FCC(=O)CCC(C)C1CCC2C3CCC4CC(C
    CC4(C)C3CCC12C)OCCOCCOCC#C    		 (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
    42226
    WUA    		 1 C47 H96 N2 O6 P InChI=1S/C47H95N2O6P/c1-6
    -8-10-12-14-16-18-20-21-2
    2-23-24-25-26-27-29-31-33
    -35-37-39-41-47(51)48-45(
    44-55-56(52,53)54-43-42-4
    9(3,4)5)46(50)40-38-36-34
    -32-30-28-19-17-15-13-11-
    9-7-2/h38,40,45-46,50H,6-
    37,39,41-44H2,1-5H3,(H-,4
    8,51,52,53)/p+1/b40-38+/t
    45-,46-/m0/s1;
    QEDPUVGSSDPBMD-ZVBYXNGSSA-O    		 CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(
    =O)(O)OCC[N+](C)(C)C)[C@H](/C=C/CCCCCCCC
    CCCCC)O; CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(
    COP(=O)(O)OCC[N+](C)(C)C)C(C=CCCCCCCCCCC
    CCC)O; [N+](C)(CCOP(OCC(C(\C=C\CCCCCCCCC
    CCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O)
    =O)(C)C; CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C
    H](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](O)C=C
    CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCC(
    =O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C
    @@H](O)\C=C\CCCCCCCCCCCCC    		 (4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium;
    N-lignoceroylsphingosine-1-phosphocholine;
    C24 Sphingomyelin
    42227
    WUB
    ZINC000100190646    		 2 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c16-1
    3(17)8-4-3-7-11-12(8)15-1
    0-6-2-1-5-9(10)14-11/h1-3
    ,5-8,12,15H,4H2,(H,16,17)
    /t8-,12+/m1/s1;
    JMGCBMVXHPNSFZ-PELKAZGASA-N    		 OC(=O)[CH]1CC=CC2=Nc3ccccc3N[CH]12; c1cc
    c2c(c1)NC3C(CC=CC3=N2)C(=O)O; c1ccc2c(c1
    )N[C@H]3[C@@H](CC=CC3=N2)C(=O)O; OC(=O)[
    C@@H]1CC=CC2=Nc3ccccc3N[C@@H]12; O=C(O)C
    3CC=CC2=Nc1ccccc1NC23    		 (1R,10aS)-1,2,10,10a-tetrahydrophenazine-1-carboxylic acid
    42228
    WUC    		 1 C39 H41 Cl F N5 O5 S InChI=1S/C39H41ClFN5O5S/c
    1-44-36-30-11-12-32(40)35
    (36)37-31(33(43-46(37)3)2
    0-50-15-14-49-4)22-52-21-
    26-19-27(45(2)42-26)9-7-2
    3-16-24-18-25(41)8-10-28(
    24)34(17-23)51-13-5-6-29(
    30)38(44)39(47)48/h8,10-1
    2,16-19H,5-7,9,13-15,20-2
    2H2,1-4H3,(H,47,48);
    QJXIDXIADATUOH-UHFFFAOYSA-N    		 Cn1c2cc(n1)CSCc3c(nn(c3-c4c(ccc5c4n(c(c5
    CCCOc6cc(cc7c6ccc(c7)F)CC2)C(=O)O)C)Cl)C
    )COCCOC; COCCOCc1nn(C)c2c1CSCc3cc(CCc4cc
    (OCCCc5c6ccc(Cl)c2c6n(C)c5C(O)=O)c7ccc(F
    )cc7c4)n(C)n3; O=C(O)c1n(C)c2c3ccc(Cl)c2
    c2c(CSCc4nn(C)c(CCc5cc6cc(F)ccc6c(OCCCc3
    1)c5)c4)c(COCCOC)nn2C    		 (15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
    42229
    WUD
    CHEMBL1863513
    ZINC000100037855    		 1 C25 H34 O6 InChI=1S/C25H34O6/c1-7-12
    (2)22(29)31-21-13(3)10-24
    -14(4)8-17-18(23(17,5)6)1
    6(20(24)28)9-15(11-26)19(
    27)25(21,24)30/h7,9-10,14
    ,16-19,21,26-27,30H,8,11H
    2,1-6H3/b12-7-/t14-,16+,1
    7-,18+,19-,21+,24+,25+/m1
    /s1;
    VDJHFHXMUKFKET-WDUFCVPESA-N    		 C/C=C(/C)C(=O)O[C@H]1C(=C[C@@]23[C@H](C)
    C[C@@H]4[C@H]([C@H](C=C(CO)[C@@H](O)[C@]
    12O)C3=O)C4(C)C)C; CC=C(C)C(=O)O[CH]1C(=
    C[C]23[CH](C)C[CH]4[CH]([CH](C=C(CO)[CH]
    (O)[C]12O)C3=O)C4(C)C)C; C[C@H]=C(C(=O)O
    C3C4(C(O)C(CO)=CC1C(C4(C(CC2C1C2(C)C)C)C
    =C3C)=O)O)C; C/C=C(/C)\C(=O)O[C@H]1C(=C[
    C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]
    4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C; CC=C(C)
    C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)
    C)CC3C)CO)O)O)C    		 ingenol-3-angelate;
    ingenol mebutate;
    (1aR,2S,5R,5aS,6S,8aS,9R,10aR)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl (2Z)-2-methylbut-2-enoate
    42230
    WUE    		 2 C25 H20 O3 InChI=1S/C25H20O3/c26-25(
    27)24(17-18-7-2-1-3-8-18)
    28-21-15-13-20(14-16-21)2
    3-12-6-10-19-9-4-5-11-22(
    19)23/h1-16,24H,17H2,(H,2
    6,27)/t24-/m0/s1;
    UDWUKDKWHIAYOW-DEOSSOPVSA-N    		 c1ccc(cc1)CC(C(=O)O)Oc2ccc(cc2)c3cccc4c3
    cccc4; c1ccc(cc1)C[C@@H](C(=O)O)Oc2ccc(c
    c2)c3cccc4c3cccc4; OC(=O)[CH](Cc1ccccc1)
    Oc2ccc(cc2)c3cccc4ccccc34; OC(=O)[C@H](C
    c1ccccc1)Oc2ccc(cc2)c3cccc4ccccc34    		 (2~{S})-2-(4-naphthalen-1-ylphenoxy)-3-phenyl-propanoic acid
    42231
    WUF    		 2 C41 H39 Fe N4 O4 InChI=1S/C34H34N4O4.C7H7.
    Fe/c1-7-21-17(3)25-13-26-
    19(5)23(9-11-33(39)40)31(
    37-26)16-32-24(10-12-34(4
    1)42)20(6)28(38-32)15-30-
    22(8-2)18(4)27(36-30)14-2
    9(21)35-25;1-7-5-3-2-4-6-
    7;/h7-8,13-16H,1-2,9-12H2
    ,3-6H3,(H4,35,36,37,38,39
    ,40,41,42);2-6H,1H2;/q;;+
    2/p-2/b25-13-,26-13-,27-1
    4-,28-15-,29-14-,30-15-,3
    1-16-,32-16-;;;
    APVPSSILXIDIAB-HXFTUNQESA-L    		 CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe](Cc5ccccc
    5)[N@]6C(=CC7=NC(=Cc4c(C=C)c3C)C(=C7C=C)
    C)C(=C(CCC(O)=O)C6=C2)C; O=C(O)CCC1=C(C)
    C2=CC=3C(C=C)=C(C)C4=Cc5c(C=C)c(C)c6C=C7
    C(C)=C(CCC(=O)O)C=8C=C1N2[Fe](Cc1ccccc1)
    (n65)(N4=3)N7=8; CC1=C(CCC(O)=O)C2=NC1=C
    c3n4[Fe](Cc5ccccc5)[N]6C(=CC7=NC(=Cc4c(C
    =C)c3C)C(=C7C=C)C)C(=C(CCC(O)=O)C6=C2)C;
    Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([
    N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C
    7=C2)C)CCC(=O)O)Cc9ccccc9)C=C)C    		 benzyl[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron
    42232
    WUG    		 2 C6 H11 N3 InChI=1S/C6H11N3/c1-4-6(3
    -7)9-5(2)8-4/h3,7H2,1-2H3
    ,(H,8,9);
    GEZOFSFHYQGWNK-UHFFFAOYSA-N    		 Cc1[nH]c(CN)c(C)n1; Cc1c(CN)nc(n1)C; Cc1
    c([nH]c(n1)C)CN    		 1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine
    42233
    WUH    		 0 C20 H28 N4 O15 P2 InChI=1S/C20H30N4O15P2/c1
    -7-15-16-8(2)18(27)22-20(
    29)24(16)14-4-10(12(38-14
    )6-35-40(30,31)32)39-41(3
    3,34)36-5-11-9(25)3-13(37
    -11)23(15)19(28)21-17(7)2
    6/h9-16,25-27H,3-6H2,1-2H
    3,(H,21,28)(H,22,29)(H,33
    ,34)(H2,30,31,32)/p-2/t9-
    ,10-,11+,12+,13+,14+,15-,
    16+/m0/s1;
    MLKSHAMOXDJESO-BIELKLQGSA-L    		 CC1=C(NC(=O)N2C1C3C(=C(NC(=O)N3C4CC(C(O4
    )COP(=O)(O)O)OP(=O)(OCC5C(CC2O5)O)O)[O-]
    )C)[O-]; CC1=C([O-])NC(=O)N2[C@H]3C[C@H]
    (O)[C@@H](CO[P](O)(=O)O[C@H]4C[C@@H](O[C
    @@H]4CO[P](O)(O)=O)N5[C@@H]([C@H]12)C(=C
    ([O-])NC5=O)C)O3; CC1=C(NC(=O)N2[C@@H]1[
    C@H]3C(=C(NC(=O)N3[C@H]4C[C@@H]([C@H](O4
    )COP(=O)(O)O)OP(=O)(OC[C@@H]5[C@H](C[C@H
    ]2O5)O)O)[O-])C)[O-]; CC1=C([O-])NC(=O)N
    2[CH]3C[CH](O)[CH](CO[P](O)(=O)O[CH]4C[C
    H](O[CH]4CO[P](O)(O)=O)N5[CH]([CH]12)C(=
    C([O-])NC5=O)C)O3    		 Thymine dimer
    42234
    WUI    		 1 C26 H27 F3 N6 O InChI=1S/C26H27F3N6O/c1-1
    6-10-25(11-16,24-32-30-15
    -33(24)3)20-7-5-6-18(8-20
    )22-9-21(26(27,28)29)14-3
    5(23(22)36)17(2)19-12-31-
    34(4)13-19/h5-9,12-17H,10
    -11H2,1-4H3/t16-,17-,25+/
    m1/s1;
    QRNMXYQPWPALPI-BFIDETRKSA-N    		 CC1CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)[C@H]
    (C)c4cnn(c4)C)C(F)(F)F)c5nncn5C; C[CH]1C
    [C](C1)(c2cccc(c2)C3=CC(=CN([CH](C)c4cnn
    (C)c4)C3=O)C(F)(F)F)c5nncn5C; C[C@@H]1C[
    C@](C1)(c2cccc(c2)C3=CC(=CN([C@H](C)c4cn
    n(C)c4)C3=O)C(F)(F)F)c5nncn5C; CC1CC(C1)
    (c2cccc(c2)C3=CC(=CN(C3=O)C(C)c4cnn(c4)C
    )C(F)(F)F)c5nncn5C    		 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
    42235
    WUJ
    ZINC000000162619    		 2 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c7-6(9)
    8-4-5-2-1-3-10-5/h1-3H,4H
    2,(H3,7,8,9);
    AUHRREWMYVOMRT-UHFFFAOYSA-N    		 NC(=O)NCc1occc1; NC(NCc1ccco1)=O; c1cc(o
    c1)CNC(=O)N    		 N-[(furan-2-yl)methyl]urea
    42236
    WUK    		 1 C27 H29 N3 O5 InChI=1S/C27H29N3O5/c1-18
    (21-13-7-10-19-8-3-5-11-2
    2(19)21)28-27(34)23-12-6-
    4-9-20(23)14-15-24(31)29-
    30-25(32)16-17-26(33)35-2
    /h3-13,18H,14-17H2,1-2H3,
    (H,28,34)(H,29,31)(H,30,3
    2)/t18-/m1/s1;
    KCRIVPTZKJZJHI-GOSISDBHSA-N    		 C[C@H](c1cccc2c1cccc2)NC(=O)c3ccccc3CCC(
    =O)NNC(=O)CCC(=O)OC; CC(c1cccc2c1cccc2)N
    C(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)OC; CO
    C(=O)CCC(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H]
    (C)c2cccc3ccccc23; COC(=O)CCC(=O)NNC(=O)
    CCc1ccccc1C(=O)N[CH](C)c2cccc3ccccc23; O
    =C(OC)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)
    c1cccc2ccccc21    		 methyl 4-{2-[3-(2-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}phenyl)propanoyl]hydrazinyl}-4-oxobutanoate
    42237
    WUL
    CHEMBL2030376
    ZINC000084758264    		 1 C15 H14 Br N3 O3 InChI=1S/C15H14BrN3O3/c16
    -8-1-2-11-10(5-8)13-14(22
    -11)15(21)18-12(17-13)7-1
    9-4-3-9(20)6-19/h1-2,5,9,
    20H,3-4,6-7H2,(H,17,18,21
    )/t9-/m0/s1;
    FRRLLRQAGKSVMU-VIFPVBQESA-N    		 c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CC[C@
    @H](C4)O; O[CH]1CCN(C1)CC2=Nc3c(oc4ccc(B
    r)cc34)C(=O)N2; c1cc2c(cc1Br)c3c(o2)C(=O
    )NC(=N3)CN4CCC(C4)O; Brc4cc3c(oc1c3N=C(N
    C1=O)CN2CCC(O)C2)cc4; O[C@H]1CCN(C1)CC2=
    Nc3c(oc4ccc(Br)cc34)C(=O)N2    		 8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE;
    (S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL)
    42238
    WUM
    ZINC000001605296    		 2 C6 H11 N3 S InChI=1S/C6H11N3S/c1-9(2)
    3-5-4-10-6(7)8-5/h4H,3H2,
    1-2H3,(H2,7,8);
    HYQAPLLDHDEUSD-UHFFFAOYSA-N    		 CN(C)Cc1csc(n1)N; CN(C)Cc1csc(N)n1; CN(C
    )Cc1nc(sc1)N    		 4-[(dimethylamino)methyl]-1,3-thiazol-2-amine
    42239
    WUN
    ZINC000098209592    		 0 C13 H18 Cl N O5 InChI=1S/C13H18ClNO5/c14-
    8-3-1-7(2-4-8)6-19-12-9(5
    -16)20-13(18)10(15)11(12)
    17/h1-4,9-13,16-18H,5-6,1
    5H2/t9-,10-,11-,12-,13+/m
    1/s1;
    TULSZOYZXKMPMM-VEGXAWMVSA-N    		 N[CH]1[CH](O)O[CH](CO)[CH](OCc2ccc(Cl)cc
    2)[CH]1O; c1cc(ccc1CO[C@@H]2[C@H](O[C@@H
    ]([C@@H]([C@H]2O)N)O)CO)Cl; c1cc(ccc1COC
    2C(OC(C(C2O)N)O)CO)Cl; Clc1ccc(cc1)COC2C
    (OC(O)C(N)C2O)CO; N[C@H]1[C@@H](O)O[C@H]
    (CO)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O    		 2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucopyranose;
    (2S,3R,4R,5S,6R)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)oxane-2,4-diol;
    4-chlorobenzyl-alpha-D-glucosamine;
    2-amino-4-O-(4-chlorobenzyl)-2-deoxy-alpha-D-glucose;
    2-amino-4-O-(4-chlorobenzyl)-2-deoxy-D-glucose;
    2-amino-4-O-(4-chlorobenzyl)-2-deoxy-glucose
    42240
    WUO    		 23 C72 H135 O24 P InChI=1S/C72H135O24P/c1-5
    -8-11-14-17-19-21-23-25-2
    7-29-35-41-46-57(75)89-51
    -55-60(78)62(80)67(85)72(
    93-55)95-69-65(83)63(81)6
    4(82)68(94-71-66(84)61(79
    )59(77)54(48-73)92-71)70(
    69)96-97(86,87)90-50-53(9
    1-58(76)47-42-37-30-28-26
    -24-22-20-18-15-12-9-6-2)
    49-88-56(74)45-40-36-32-3
    1-34-39-44-52(4)43-38-33-
    16-13-10-7-3/h52-55,59-73
    ,77-85H,5-51H2,1-4H3,(H,8
    6,87)/t52-,53-,54-,55-,59
    -,60-,61+,62+,63+,64+,65-
    ,66+,67+,68-,69-,70+,71-,
    72-/m1/s1;
    NUQCUWACYIKWMU-RXWIBPKHSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H
    ]([C@@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([
    C@@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC
    (=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CCCCC
    CCCCCCCCCC)O[C@@H]3[C@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)O)O)O)O)O)O)O; CCCCCCCCCCC
    CCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2OP(
    =O)(O)OCC(COC(=O)CCCCCCCCC(C)CCCCCCCC)OC
    (=O)CCCCCCCCCCCCCCC)OC3C(C(C(C(O3)CO)O)O
    )O)O)O)O)O)O)O; CCCCCCCCCCCCCCCC(=O)OC[C
    H]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH]
    (O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH
    ]2O[P](O)(=O)OC[CH](COC(=O)CCCCCCCC[CH](
    C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[CH](O)
    [CH](O)[CH]1O; CCCCCCCCCCCCCCCC(=O)OC[C@
    H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H]
    (O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](
    COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)OC(=O)CC
    CCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O    		 acyl-phosphatidyl-myo-inositol dimannoside (AcPIM2);
    [(2R)-2-[(10E,13E)-hexadeca-10,13-dienoyl]oxy-3-[[(1S,2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-propyl] (10R)-10-methyloctadecanoate;
    phosphatidylinositol mannoside
    42241
    WUP    		 2 C32 H20 Fe N4 InChI=1S/C32H20N4.Fe/c1-3
    -7-21(8-4-1)31-27-15-11-2
    3(33-27)19-25-13-17-29(35
    -25)32(22-9-5-2-6-10-22)3
    0-18-14-26(36-30)20-24-12
    -16-28(31)34-24;/h1-20H;/
    q-2;+2/b23-19-,24-20-,25-
    19-,26-20-,31-27-,31-28-,
    32-29-,32-30-;;
    XDBKRUAANNGFRW-RIEOGESVSA-N    		 [Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C(c
    6ccccc6)C7=NC(=C3)C=C7)[N]15)c8ccccc8; c
    1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C=
    C8[N]5=C(C=C8)C(=C9N6C(=C4)C=C9)c1ccccc1
    ; [Fe]1n2c3ccc2C(=C4C=CC(=N4)C=C5C=CC(=C
    (c6ccccc6)C7=NC(=C3)C=C7)[N@@]15)c8ccccc
    8    		 5,15-Diphenylporphyrin containing FE
    42242
    WUQ    		 1 C20 H19 F3 N4 O InChI=1S/C20H19F3N4O/c1-1
    2-8-19(9-12,18-26-25-11-2
    7(18)2)14-5-3-4-13(6-14)1
    6-7-15(20(21,22)23)10-24-
    17(16)28/h3-7,10-12H,8-9H
    2,1-2H3,(H,24,28)/t12-,19
    +;
    NNRHRDJYTZZMMS-HHCCDPJTSA-N    		 CC1CC(C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F
    )F)c4nncn4C; C[CH]1C[C](C1)(c2cccc(c2)C3
    =CC(=CNC3=O)C(F)(F)F)c4nncn4C; C[C@H]1C[
    C@@](C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F)
    F)c4nncn4C    		 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one
    42243
    WUR    		 2 C24 H33 N5 O4 InChI=1S/C24H33N5O4/c1-16
    -27-18-13-17(24-25-9-6-10
    -26-24)7-8-19(18)29(16)12
    -5-3-2-4-11-28-14-21(31)2
    3(33)22(32)20(28)15-30/h6
    -10,13,20-23,30-33H,2-5,1
    1-12,14-15H2,1H3/t20-,21+
    ,22-,23-/m1/s1;
    XPRZPIFSIBBCSM-KAOXLYBCSA-N    		 Cc1nc2cc(ccc2n1CCCCCCN1CC(O)C(O)C(O)C1CO
    )c1ncccn1; Cc1nc2cc(ccc2n1CCCCCCN3C[C@H]
    (O)[C@@H](O)[C@H](O)[C@H]3CO)c4ncccn4; C
    c1nc2cc(ccc2n1CCCCCCN3CC(C(C(C3CO)O)O)O)
    c4ncccn4; Cc1nc2cc(ccc2n1CCCCCCN3C[C@@H]
    ([C@H]([C@@H]([C@H]3CO)O)O)O)c4ncccn4; C
    c1nc2cc(ccc2n1CCCCCCN3C[CH](O)[CH](O)[CH
    ](O)[CH]3CO)c4ncccn4    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-methyl-5-(pyrimidin-2-yl)-1H-benzimidazol-1-yl]hexyl}piperidine-3,4,5-triol
    42244
    WUS
    ZINC000082407965    		 0 C8 H13 N3 InChI=1S/C8H13N3/c1-5-10-
    7-3-2-6(9)4-8(7)11-5/h6H,
    2-4,9H2,1H3,(H,10,11)/t6-
    /m1/s1;
    JGCNHPQMPGHGHT-ZCFIWIBFSA-N    		 Cc1[nH]c2CC[C@@H](N)Cc2n1; Cc1[nH]c2c(n1
    )C[C@@H](CC2)N; Cc1[nH]c2c(n1)CC(CC2)N;
    Cc1[nH]c2CC[CH](N)Cc2n1; c12CC(CCc1nc(C)
    n2)N    		 (5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine
    42245
    WUT    		 2 C5 H4 N4 InChI=1S/C5H4N4/c1-4-5(8-
    2-6-1)9-3-7-4/h1-3H,(H,6,
    7,8,9);
    KDCGOANMDULRCW-UHFFFAOYSA-N    		 c1c2c([nH]cn2)ncn1; [nH]1cnc2cncnc12 9~{H}-purine
    42246
    WUU    		 2 C18 H14 Cl2 N2 O3 InChI=1S/C18H14Cl2N2O3/c1
    9-13-4-1-12(15(20)9-13)10
    -21-18(25)11-2-5-14(6-3-1
    1)22-16(23)7-8-17(22)24/h
    1-6,9H,7-8,10H2,(H,21,25);
    YIKFWSGXLMFIFN-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NCc2ccc(cc2Cl)Cl)N3C(=O)CC
    C3=O; Clc1ccc(CNC(=O)c2ccc(cc2)N2C(=O)CC
    C2=O)c(Cl)c1; Clc1ccc(CNC(=O)c2ccc(cc2)N
    3C(=O)CCC3=O)c(Cl)c1    		 N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
    42247
    WUV
    CHEMBL463853
    ZINC000017327965    		 1 C10 H14 N2 O4 S InChI=1S/C10H14N2O4S/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(13)7(4-17)16-8/h3,6-8,
    13,17H,2,4H2,1H3,(H,11,14
    ,15)/t6-,7+,8+/m0/s1;
    CPEAGKYEYPXTSP-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CS)O; CC1=CN([C@H]2C[C@H](O)[C@@H](CS)O
    2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O
    2)CS)O; C(S)C2C(CC(N1C(NC(C(C)=C1)=O)=O)
    O2)O; CC1=CN([CH]2C[CH](O)[CH](CS)O2)C(=
    O)NC1=O    		 5'-thiothymidine
    42248
    WUW    		 1 C11 H21 N O4 S InChI=1S/C11H21NO4S/c1-15
    -10-5-4-8-6-9(10)11(16-2)
    7-12(8)17(3,13)14/h8-11H,
    4-7H2,1-3H3/t8-,9-,10+,11
    +/m1/s1;
    KAAQHBAJQWLEIG-ZNSHCXBVSA-N    		 CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O
    )OC; CO[C@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S
    ](C)(=O)=O)OC; CS(=O)(=O)N1CC(OC)C2CC1CC
    C2OC; COC1CCC2CC1C(CN2S(=O)(=O)C)OC; CO[
    C@H]1CC[C@@H]2C[C@H]1[C@H](CN2S(=O)(=O)C
    )OC    		 (1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane
    42249
    WUX    		 2 C33 H54 O6 InChI=1S/C33H54O6/c1-19-2
    3-13-16-32(4)29(31(23,3)1
    5-14-25(19)35)26(36)17-24
    -28(27(39-20(2)34)18-33(2
    4,32)5)22(30(37)38)12-8-1
    1-21-9-6-7-10-21/h19,21-2
    9,35-36H,6-18H2,1-5H3,(H,
    37,38)/t19-,22-,23-,24-,2
    5+,26+,27-,28-,29-,31-,32
    -,33-/m0/s1;
    HKTRXHLPFUKYDU-VDIKIJNFSA-N    		 CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4C(CC
    CC5CCCC5)C(=O)O)OC(=O)C)C)O)C; C[C@H]1[C
    @@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@
    @H](C[C@@H]4[C@@]3(C[C@@H](C4C(CCCC5CCCC
    5)C(=O)O)OC(=O)C)C)O)C; C[CH]1[CH](O)CC[
    C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4[C
    H]([CH](C[C]34C)OC(C)=O)[CH](CCCC5CCCC5)
    C(O)=O; C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]
    1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4[C@@H](
    [C@H](C[C@]34C)OC(C)=O)[C@H](CCCC5CCCC5)
    C(O)=O    		 2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid
    42250
    WUY
    ZINC000035287544    		 1 C9 H13 N3 O InChI=1S/C9H13N3O/c10-6-7
    -11-9(13)12-8-4-2-1-3-5-8
    /h1-5H,6-7,10H2,(H2,11,12
    ,13);
    YZKMURMKJCXVIE-UHFFFAOYSA-N    		 c1ccc(NC(NCCN)=O)cc1; c1ccc(cc1)NC(=O)NC
    CN; NCCNC(=O)Nc1ccccc1    		 N-(2-aminoethyl)-N'-phenylurea
    42251
    WUZ    		 2 C19 H16 Cl2 N2 O3 InChI=1S/C19H16Cl2N2O3/c1
    -11-8-17(24)23(19(11)26)1
    5-6-3-12(4-7-15)18(25)22-
    10-13-2-5-14(20)9-16(13)2
    1/h2-7,9,11H,8,10H2,1H3,(
    H,22,25)/t11-/m1/s1;
    XQJYUMZZHNFDCF-LLVKDONJSA-N    		 CC1CC(=O)N(C1=O)c2ccc(cc2)C(=O)NCc3ccc(c
    c3Cl)Cl; C[CH]1CC(=O)N(C1=O)c2ccc(cc2)C(
    =O)NCc3ccc(Cl)cc3Cl; C[C@@H]1CC(=O)N(C1=
    O)c2ccc(cc2)C(=O)NCc3ccc(cc3Cl)Cl; Clc1c
    cc(CNC(=O)c2ccc(cc2)N2C(=O)CC(C)C2=O)c(C
    l)c1; C[C@@H]1CC(=O)N(C1=O)c2ccc(cc2)C(=
    O)NCc3ccc(Cl)cc3Cl    		 N-[(2,4-dichlorophenyl)methyl]-4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide
    42252
    WV0
    ZINC000002577869    		 2 C8 H6 F N O InChI=1S/C8H6FNO/c9-6-1-2
    -7-5(3-6)4-8(11)10-7/h1-3
    H,4H2,(H,10,11);
    DDIIYGHHUMKDGI-UHFFFAOYSA-N    		 Fc1cc2CC(=O)Nc2cc1; Fc1ccc2NC(=O)Cc2c1;
    c1cc2c(cc1F)CC(=O)N2    		 5-fluoro-1,3-dihydro-2H-indol-2-one
    42253
    WV1
    ZINC000020282196    		 1 C12 H16 N2 O InChI=1S/C12H16N2O/c1-8(1
    3)9-4-6-11(7-5-9)14-12(15
    )10-2-3-10/h4-8,10H,2-3,1
    3H2,1H3,(H,14,15)/t8-/m1/
    s1;
    CELFORIQAQLUCB-MRVPVSSYSA-N    		 C[C@H](c1ccc(cc1)NC(=O)C2CC2)N; C[C@@H](
    N)c1ccc(NC(=O)C2CC2)cc1; c2c(NC(=O)C1CC1
    )ccc(c2)C(C)N; CC(c1ccc(cc1)NC(=O)C2CC2)
    N; C[CH](N)c1ccc(NC(=O)C2CC2)cc1    		 N-{4-[(1R)-1-aminoethyl]phenyl}cyclopropanecarboxamide
    42254
    WV2    		 4 C24 H26 N4 O3 S InChI=1S/C24H26N4O3S/c29-
    24(28-15-13-27(14-16-28)1
    7-18-6-7-18)20-8-10-21(11
    -9-20)26-32(30,31)22-5-1-
    3-19-4-2-12-25-23(19)22/h
    1-5,8-12,18,26H,6-7,13-17
    H2;
    XAYGBKHKBBXDAK-UHFFFAOYSA-N    		 c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O
    )N4CCN(CC4)CC5CC5; O=C(N1CCN(CC1)CC2CC2)
    c3ccc(N[S](=O)(=O)c4cccc5cccnc45)cc3; O=
    S(=O)(Nc1ccc(cc1)C(=O)N1CCN(CC2CC2)CC1)c
    1cccc2cccnc21    		 mitapivat;
    N-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}quinoline-8-sulfonamide
    42255
    WV3    		 0 C15 H23 N O4 InChI=1S/C15H23NO4/c1-8-3
    -9(2)15(20)11(4-8)12(17)5
    -10-6-13(18)16-14(19)7-10
    /h8-12,17H,3-7H2,1-2H3,(H
    ,16,18,19);
    YPHMISFOHDHNIV-UHFFFAOYSA-N    		 C[C@@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)
    CC2CC(=O)NC(=O)C2; O=C1CC(CC(O)C2CC(C)CC
    (C)C2=O)CC(=O)N1; C[C@@H]1C[C@@H](C(=O)[
    C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C; C
    C1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C;
    C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(
    =O)NC(=O)C2    		 4-{(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}piperidine-2,6-dione
    42256
    WV4
    ZINC000230840511    		 5 C9 H12 F N O2 S InChI=1S/C9H12FNO2S/c1-3-
    11-9-5-4-7(6-8(9)10)14(2,
    12)13/h4-6,11H,3H2,1-2H3;
    UTXGKZQFKXUXRX-UHFFFAOYSA-N    		 c1cc(NCC)c(cc1S(C)(=O)=O)F; CCNc1ccc(cc1
    F)S(=O)(=O)C; CCNc1ccc(cc1F)[S](C)(=O)=O    		 N-ethyl-2-fluoro-4-(methylsulfonyl)aniline
    42257
    WV5    		 2 C18 H31 N O5 InChI=1S/C18H31NO5/c20-13
    -15-17(22)18(23)16(21)12-
    19(15)10-6-4-2-1-3-5-8-14
    -9-7-11-24-14/h7,9,11,15-
    18,20-23H,1-6,8,10,12-13H
    2/t15-,16+,17-,18-/m1/s1;
    SVEHLYNGWWEMLW-XMTFNYHQSA-N    		 OCC1C(O)C(O)C(O)CN1CCCCCCCCc1ccco1; c1cc
    (oc1)CCCCCCCCN2CC(C(C(C2CO)O)O)O; c1cc(o
    c1)CCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2
    CO)O)O)O; OC[CH]1[CH](O)[CH](O)[CH](O)CN
    1CCCCCCCCc2occc2; OC[C@@H]1[C@@H](O)[C@H
    ](O)[C@@H](O)CN1CCCCCCCCc2occc2    		 (2R,3R,4R,5S)-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
    42258
    WV7
    CHEMBL1213617    		 2 C11 H10 F3 N O2 InChI=1S/C11H10F3NO2/c12-
    11(13,14)10(17)15-4-3-7-5
    -9(16)2-1-8(7)6-15/h1-2,5
    ,16H,3-4,6H2;
    QNFSENFVEFYGPS-UHFFFAOYSA-N    		 FC(F)(F)C(=O)N2Cc1c(cc(O)cc1)CC2; Oc1ccc
    2CN(CCc2c1)C(=O)C(F)(F)F; c1cc2c(cc1O)CC
    N(C2)C(=O)C(F)(F)F    		 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
    42259
    WV8
    CHEMBL3684869
    ZINC000113978348    		 1 C13 H18 N2 O InChI=1S/C13H18N2O/c1-2-1
    0(11-6-4-3-5-7-11)8-12-9-
    16-13(14)15-12/h3-7,10,12
    H,2,8-9H2,1H3,(H2,14,15)/
    t10-,12-/m0/s1;
    IXDKFUBXESWHSL-JQWIXIFHSA-N    		 CCC(CC1COC(=N1)N)c2ccccc2; CCC(CC1N=C(N)
    OC1)c1ccccc1; CC[CH](C[CH]1COC(=N1)N)c2c
    cccc2; CC[C@@H](C[C@H]1COC(=N1)N)c2ccccc
    2    		 (2R,4S)-4-[(2S)-2-phenylbutyl]-1,3-oxazolidin-2-amine
    42260
    WV9    		 2 C20 H33 N O5 InChI=1S/C20H33NO5/c1-26-
    12-10-16-8-6-15(7-9-16)5-
    3-2-4-11-21-13-18(23)20(2
    5)19(24)17(21)14-22/h6-9,
    17-20,22-25H,2-5,10-14H2,
    1H3/t17-,18+,19-,20-/m1/s
    1;
    GOQWFJVPBWGABY-IYWMVGAKSA-N    		 COCCc1ccc(CCCCCN2C[C@H](O)[C@@H](O)[C@H]
    (O)[C@H]2CO)cc1; COCCc1ccc(cc1)CCCCCN1CC
    (O)C(O)C(O)C1CO; COCCc1ccc(cc1)CCCCCN2CC
    (C(C(C2CO)O)O)O; COCCc1ccc(cc1)CCCCCN2C[
    C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O; COCCc
    1ccc(CCCCCN2C[CH](O)[CH](O)[CH](O)[CH]2C
    O)cc1    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{5-[4-(2-methoxyethyl)phenyl]pentyl}piperidine-3,4,5-triol
    42261
    WVA
    CHEMBL4297497
    DB15674    		 1 C23 H22 F4 N4 O InChI=1S/C23H22F4N4O/c24-
    15-3-4-16-19(11-15)31(21(
    32)22(16)7-8-22)13-20-29-
    17-10-14(12-28)2-5-18(17)
    30(20)9-1-6-23(25,26)27/h
    2-5,10-11H,1,6-9,12-13,28
    H2;
    JOPCJJSYRPUEDS-UHFFFAOYSA-N    		 c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(cc
    c4C5(C3=O)CC5)F; C(n2c(nc1cc(CN)ccc12)CN
    5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F; NC
    c1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5c
    cc(F)cc35)nc2c1    		 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one;
    Sisunatovir
    42262
    WVD
    ZINC000046738855    		 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c1-6-
    8(15-5-11-6)9(14)12-3-2-1
    0-7(13)4-12/h5H,2-4H2,1H3
    ,(H,10,13);
    CAIRNMNSCHTAFY-UHFFFAOYSA-N    		 Cc1ncsc1C(=O)N2CCNC(=O)C2; Cc1c(scn1)C(=
    O)N2CCNC(=O)C2; C2NC(=O)CN(C(c1c(C)ncs1)
    =O)C2    		 4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one
    42263
    WVE    		 4 C18 H19 Cl N2 O3 S InChI=1S/C18H19ClN2O3S/c1
    9-16-8-10(22)4-6-14(16)18
    -13-3-1-2-12(13)15-9-11(2
    5(20,23)24)5-7-17(15)21-1
    8/h4-9,12-13,18,21-22H,1-
    3H2,(H2,20,23,24)/t12-,13
    +,18-/m1/s1;
    BCOLVIOJRBHVNW-FHSNZYRGSA-N    		 c1cc(c(cc1O)Cl)C2C3CCCC3c4cc(ccc4N2)S(=O
    )(=O)N; N[S](=O)(=O)c1ccc2N[C@H]([C@H]3C
    CC[C@H]3c2c1)c4ccc(O)cc4Cl; N[S](=O)(=O)
    c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc
    4Cl; c1cc(c(cc1O)Cl)[C@H]2[C@H]3CCC[C@H]
    3c4cc(ccc4N2)S(=O)(=O)N; NS(=O)(=O)c1ccc
    2NC(C3CCCC3c2c1)c1ccc(O)cc1Cl    		 (3aS,4R,9bR)-4-(2-chloro-4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
    42264
    WVG    		 1 C14 H18 N4 O2 InChI=1S/C14H18N4O2/c19-1
    2(20)4-3-10-2-1-7-18(8-10
    )14-11-5-6-15-13(11)16-9-
    17-14/h5-6,9-10H,1-4,7-8H
    2,(H,19,20)(H,15,16,17)/t
    10-/m1/s1;
    ADFCTPSWZLLXQI-SNVBAGLBSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)CCC(=O)O; c1
    c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)CCC(=O)O;
    OC(=O)CC[CH]1CCCN(C1)c2ncnc3[nH]ccc23;
    c21c(ncc1)ncnc2N3CCCC(CCC(O)=O)C3; OC(=O
    )CC[C@H]1CCCN(C1)c2ncnc3[nH]ccc23    		 3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
    42265
    WVH
    CHEMBL3337541
    ZINC000098209593    		 1 C33 H29 F3 N6 O2 InChI=1S/C33H29F3N6O2/c34
    -22-5-8-31(28(36)18-22)42
    -15-13-41(14-16-42)24-6-7
    -26(27(35)19-24)32(43)40-
    30(33(44)39-23-9-11-37-12
    -10-23)17-21-20-38-29-4-2
    -1-3-25(21)29/h1-12,18-20
    ,30,38H,13-17H2,(H,40,43)
    (H,37,39,44)/t30-/m1/s1;
    WRESLWUWFGDSMV-SSEXGKCCSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC
    (=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F; c
    1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3
    )NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F
    ; Fc1ccc(N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4
    c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F
    )c1; O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c
    2c(F)cc(F)cc2)CC3)cc4F)Cc6c5ccccc5nc6; F
    c1ccc(N2CCN(CC2)c3ccc(C(=O)N[CH](Cc4c[nH
    ]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F)c1    		 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
    42266
    WVI
    ZINC000008701430    		 1 C8 H9 N3 S InChI=1S/C8H9N3S/c1-5-7(8
    (9)11-10-5)6-3-2-4-12-6/h
    2-4H,1H3,(H3,9,10,11);
    LTNSHOVGLDMJRU-UHFFFAOYSA-N    		 Cc1c(c([nH]n1)N)c2cccs2; n1nc(c(c1C)c2sc
    cc2)N; Cc1n[nH]c(N)c1c2sccc2    		 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE
    42267
    WVK    		 1 C11 H9 N3 O S InChI=1S/C11H9N3OS/c15-10
    (5-4-9-3-1-8-16-9)14-11-1
    2-6-2-7-13-11/h1-8H,(H,12
    ,13,14,15)/b5-4+;
    YHXZJZATPFHLGR-SNAWJCMRSA-N    		 O=C(Nc1ncccn1)C=Cc2sccc2; O=C(/C=C/c1ccc
    s1)Nc1ncccn1; c1cc(sc1)C=CC(=O)Nc2ncccn2
    ; c1cc(sc1)/C=C/C(=O)Nc2ncccn2; O=C(Nc1n
    cccn1)\C=C\c2sccc2    		 (2E)-N-(pyrimidin-2-yl)-3-(thiophen-2-yl)prop-2-enamide
    42268
    WVL    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c1-5(2)
    4-6(3)7(9)8(10)11/h4,6-7H
    ,9H2,1-3H3,(H,10,11)/t6-,
    7+/m1/s1;
    ACJIBDJXENOACA-RQJHMYQMSA-N    		 CC(C=C(C)C)C(C(=O)O)N; C[C@H](C=C(C)C)[C
    @@H](C(=O)O)N; O=C(O)C(N)C(\C=C(/C)C)C;
    C[C@H](C=C(C)C)[C@H](N)C(O)=O; C[CH](C=C
    (C)C)[CH](N)C(O)=O    		 (2S,3R)-2-amino-3,5-dimethylhex-4-enoic acid
    42269
    WVM    		 1 C15 H21 F N4 O3 InChI=1S/C15H21FN4O3/c1-1
    0(21)6-17-11-5-12(19-9-18
    -11)20-7-14(3-2-4-14)15(1
    6,8-20)13(22)23/h5,9-10,2
    1H,2-4,6-8H2,1H3,(H,22,23
    )(H,17,18,19)/t10-,15+/m1
    /s1;
    VUGBTOAPDMYPIQ-BMIGLBTASA-N    		 CC(CNc1cc(ncn1)N2CC3(CCC3)C(C2)(C(=O)O)F
    )O; C[C@@H](O)CNc1cc(ncn1)N2CC3(CCC3)[C@
    ](F)(C2)C(O)=O; c3nc(NCC(C)O)cc(N2CC1(CC
    C1)C(C2)(C(O)=O)F)n3; C[C@H](CNc1cc(ncn1
    )N2C[C@@](C3(C2)CCC3)(C(=O)O)F)O; C[CH](
    O)CNc1cc(ncn1)N2CC3(CCC3)[C](F)(C2)C(O)=
    O    		 (8S)-8-fluoro-6-(6-{[(2R)-2-hydroxypropyl]amino}pyrimidin-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
    42270
    WVN    		 130 C40 H56 InChI=1S/C40H56/c1-31(19-
    13-21-33(3)25-27-37-35(5)
    23-15-29-39(37,7)8)17-11-
    12-18-32(2)20-14-22-34(4)
    26-28-38-36(6)24-16-30-40
    (38,9)10/h11-14,17-23,25-
    28,37H,15-16,24,29-30H2,1
    -10H3/b12-11+,19-13+,20-1
    4+,27-25+,28-26+,31-17+,3
    2-18+,33-21+,34-22+/t37-/
    m0/s1;
    ANVAOWXLWRTKGA-NTXLUARGSA-N    		 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C
    )C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C; CC(=C
    C=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=
    CC=C(C)C=C[CH]2C(=CCCC2(C)C)C; CC(=C\C=C
    \C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)
    /C=C/C=C(C)/C=C/[C@H]2C(=CCCC2(C)C)C; CC
    1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C
    =C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)
    C)C)/C)/C    		 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene;
    ALPHA-CAROTENE
    42271
    WVP    		 2 C36 H20 Fe N4 InChI=1S/C36H20N4.Fe/c1-3
    -25-27-15-19-31(37-27)35(
    23-11-7-5-8-12-23)33-21-1
    7-29(39-33)26(4-2)30-18-2
    2-34(40-30)36(24-13-9-6-1
    0-14-24)32-20-16-28(25)38
    -32;/h1-2,5-22H;/q-2;+2/b
    27-25-,28-25-,29-26-,30-2
    6-,35-31-,35-33-,36-32-,3
    6-34-;;
    SKBPAIUSAREWAJ-JGERCFRHSA-N    		 C#CC1=C2C=CC3=[N]2[Fe]45n6c1ccc6C(=C7[N]
    4=C(C=C7)C(=C8N5C(=C3c9ccccc9)C=C8)C#C)c
    1ccccc1; C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(
    =C(C#C)c6ccc(n6[Fe][N]23)C(=C7C=CC1=N7)c
    8ccccc8)C=C5; C#CC1=C2C=CC3=C(c4ccccc4)C
    5=NC(=C(C#C)c6ccc(n6[Fe][N@]23)C(=C7C=CC
    1=N7)c8ccccc8)C=C5    		 5,15-Bisethynyl-10,20-diphenylporphyrin containing FE
    42272
    WVQ    		 0 C10 H14 N5 O8 P InChI=1S/C10H14N5O8P/c11-
    10-14-8(7(12-3-16)9(18)15
    -10)13-6-1-4(17)5(23-6)2-
    22-24(19,20)21/h3-6,17H,1
    -2H2,(H2,19,20,21)(H3,11,
    13,14,15,18)/b12-7+/t4-,5
    +,6+/m0/s1;
    ZSDJBOZQMXOVIY-CTYKPTQGSA-N    		 C1C(C(OC1NC2=NC(=NC(=O)C2=NC=O)N)COP(=O)
    (O)O)O; NC1=NC(=O)C(=NC=O)C(=N1)N[CH]2C[
    CH](O)[CH](CO[P](O)(O)=O)O2; O=P(O)(O)OC
    C1OC(NC\2=NC(N)=NC(=O)C/2=N\C=O)CC1O; C1
    [C@@H]([C@H](O[C@H]1NC\2=NC(=NC(=O)/C2=N
    /C=O)N)COP(=O)(O)O)O; NC1=NC(=O)C(=NC=O)
    C(=N1)N[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O2    		 N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
    42273
    WVR    		 1 C18 H20 N2 O3 S InChI=1S/C18H20N2O3S/c19-
    24(22,23)13-8-9-17-16(10-
    13)14-2-1-3-15(14)18(20-1
    7)11-4-6-12(21)7-5-11/h4-
    10,14-15,18,20-21H,1-3H2,
    (H2,19,22,23)/t14-,15+,18
    +/m0/s1;
    YTRNAPVVNQGWNF-HDMKZQKVSA-N    		 c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N
    )O; c1cc(ccc1[C@@H]2[C@@H]3CCC[C@@H]3c4c
    c(ccc4N2)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc
    2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4; N[
    S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CCC[C@@H]
    3c2c1)c4ccc(O)cc4; NS(=O)(=O)c1ccc2NC(C3
    CCCC3c2c1)c1ccc(O)cc1    		 (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
    42274
    WVU    		 1 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c15-1
    1-8-14(7-6-13-11)12(16)17
    -9-10-4-2-1-3-5-10/h1-5H,
    6-9H2,(H,13,15);
    BAHFPJFBMJTOPU-UHFFFAOYSA-N    		 O=C1CN(CCN1)C(=O)OCc2ccccc2; c1ccc(cc1)C
    OC(=O)N2CCNC(=O)C2    		 (phenylmethyl) 3-oxidanylidenepiperazine-1-carboxylate
    42275
    WVV
    CHEMBL122977
    ZINC000002574076    		 4 C13 H9 F O2 InChI=1S/C13H9FO2/c14-12-
    7-2-1-6-11(12)9-4-3-5-10(
    8-9)13(15)16/h1-8H,(H,15,
    16);
    KJRAPRROUUCCPO-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cccc(c2)C(=O)O)F; OC(=O)c1c
    ccc(c1)c2ccccc2F    		 3-(2-fluorophenyl)benzoic acid
    42276
    WVW    		 2 C18 H20 N2 O3 S InChI=1S/C18H20N2O3S/c19-
    24(22,23)13-8-9-17-16(10-
    13)14-2-1-3-15(14)18(20-1
    7)11-4-6-12(21)7-5-11/h4-
    10,14-15,18,20-21H,1-3H2,
    (H2,19,22,23)/t14-,15+,18
    +/m1/s1;
    YTRNAPVVNQGWNF-VKJFTORMSA-N    		 c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N
    )O; c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(c
    cc4N2)S(=O)(=O)N)O; N[S](=O)(=O)c1ccc2N[
    CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4; N[S](
    =O)(=O)c1ccc2N[C@H]([C@H]3CCC[C@H]3c2c1)
    c4ccc(O)cc4; NS(=O)(=O)c1ccc2NC(C3CCCC3c
    2c1)c1ccc(O)cc1    		 (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
    42277
    WVY    		 1 C17 H19 N3 O3 InChI=1S/C17H19N3O3/c21-1
    6(23-12-14-3-1-8-18-17(14
    )22)11-13-4-6-15(7-5-13)2
    0-10-2-9-19-20/h2,4-7,9-1
    0,14H,1,3,8,11-12H2,(H,18
    ,22)/t14-/m0/s1;
    BBSKBVDQKLCENN-AWEZNQCLSA-N    		 c1cnn(c1)c2ccc(cc2)CC(=O)OC[C@@H]3CCCNC3
    =O; O=C(Cc1ccc(cc1)n2cccn2)OC[C@@H]3CCCN
    C3=O; c3nn(c2ccc(CC(OCC1C(NCCC1)=O)=O)cc
    2)cc3; O=C(Cc1ccc(cc1)n2cccn2)OC[CH]3CCC
    NC3=O; c1cnn(c1)c2ccc(cc2)CC(=O)OCC3CCCN
    C3=O    		 [(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate
    42278
    WVZ    		 1 C15 H13 N O InChI=1S/C15H13NO/c17-14-
    10-12-8-4-5-9-13(12)15(16
    -14)11-6-2-1-3-7-11/h1-9,
    15H,10H2,(H,16,17)/t15-/m
    0/s1;
    IAOCKKZVKNCZPK-HNNXBMFYSA-N    		 O=C1Cc2ccccc2[CH](N1)c3ccccc3; O=C1Cc2cc
    ccc2[C@@H](N1)c3ccccc3; c1ccc(cc1)C2c3cc
    ccc3CC(=O)N2; c1ccc(cc1)[C@H]2c3ccccc3CC
    (=O)N2    		 (1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one
    42279
    WW0    		 2 C12 H16 N4 O2 InChI=1S/C12H16N4O2/c1-3-
    7(4-2)14-11(17)8-5-6-13-1
    0-9(8)15-12(18)16-10/h5-7
    H,3-4H2,1-2H3,(H,14,17)(H
    2,13,15,16,18);
    YCKAXCQPMUENML-UHFFFAOYSA-N    		 CCC(CC)NC(=O)c1ccnc2c1nc([nH]2)O; CCC(CC
    )NC(=O)c1ccnc2[nH]c(O)nc12; CCC(CC)NC(=O
    )c1ccnc2[NH]c(O)nc12    		 2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide
    42280
    WW1    		 0 C12 H13 N5 S InChI=1S/C12H13N5S/c1-9(1
    0-5-3-2-4-6-10)7-18-12-16
    -15-11-13-8-14-17(11)12/h
    2-6,8-9H,7H2,1H3,(H,13,14
    ,15)/t9-/m0/s1;
    MWDGBNUBPZOQNW-VIFPVBQESA-N    		 CC(CSc1nnc2n1nc[nH]2)c3ccccc3; C[CH](CSc
    1nnc2[nH]cnn12)c3ccccc3; C[C@@H](CSc1nnc
    2n1nc[nH]2)c3ccccc3; C[C@@H](CSc1nnc2[nH
    ]cnn12)c3ccccc3; c3nc1n(c(nn1)SCC(c2cccc
    c2)C)n3    		 3-{[(2R)-2-phenylpropyl]sulfanyl}-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
    42281
    WW2    		 5 C7 H14 F O2 P InChI=1S/C7H14FO2P/c1-11(
    8,9)10-7-5-3-2-4-6-7/h7H,
    2-6H2,1H3/t11-/m0/s1;
    SNTRKUOVAPUGAY-NSHDSACASA-N    		 C[P@](=O)(OC1CCCCC1)F; C[P@](F)(=O)OC1CC
    CCC1; CP(=O)(OC1CCCCC1)F; C[P](F)(=O)OC1
    CCCCC1; O=P(F)(OC1CCCCC1)C    		 cyclohexyl (S)-methylphosphonofluoridoate;
    Cyclosarin
    42282
    WW3
    ZINC000000080373    		 1 C12 H18 N4 O2 S InChI=1S/C12H18N4O2S/c13-
    19(17,18)12-7-5-11(6-8-12
    )14-15-16-9-3-1-2-4-10-16
    /h5-8H,1-4,9-10H2,(H2,13,
    17,18)/b15-14+;
    CIAKXEZVKQYCME-CCEZHUSRSA-N    		 c1cc(ccc1N=NN2CCCCCC2)S(=O)(=O)N; c1cc(c
    cc1/N=N/N2CCCCCC2)S(=O)(=O)N; O=S(=O)(N)
    c2ccc(/N=N/N1CCCCCC1)cc2; N[S](=O)(=O)c1
    ccc(cc1)N=NN2CCCCCC2    		 4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide
    42283
    WW4    		 1 C14 H15 N5 S InChI=1S/C14H15N5S/c1-3-1
    6-13-11(1)14(18-9-17-13)1
    9-5-2-10(8-19)7-12-15-4-6
    -20-12/h1,3-4,6,9-10H,2,5
    ,7-8H2,(H,16,17,18)/t10-/
    m1/s1;
    XUBYDFCDYPJZTA-SNVBAGLBSA-N    		 c1c[nH]c2c1c(ncn2)N3CC[C@@H](C3)Cc4nccs4
    ; c1c[nH]c2c1c(ncn2)N3CCC(C3)Cc4nccs4; n
    1ccc2c1ncnc2N4CCC(Cc3nccs3)C4; C1CN(C[CH
    ]1Cc2sccn2)c3ncnc4[nH]ccc34; C1CN(C[C@H]
    1Cc2sccn2)c3ncnc4[nH]ccc34    		 4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
    42284
    WW6
    ZINC000002169539    		 1 C15 H19 Cl N2 O2 S InChI=1S/C15H19ClN2O2S/c1
    6-14-8-4-7-13-12(14)6-5-9
    -15(13)21(19,20)18-11-3-1
    -2-10-17/h4-9,18H,1-3,10-
    11,17H2;
    SYLYAVTWUBDUGM-UHFFFAOYSA-N    		 NCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12; c1
    cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCN; NCCC
    CCNS(=O)(=O)c1cccc2c1cccc2Cl    		 N-(5-aminopentyl)-5-chloronaphthalene-1-sulfonamide
    42285
    WW7
    CHEMBL41631
    DB04513
    ZINC000001649496    		 5 C16 H21 Cl N2 O2 S InChI=1S/C16H21ClN2O2S/c1
    7-15-9-5-8-14-13(15)7-6-1
    0-16(14)22(20,21)19-12-4-
    2-1-3-11-18/h5-10,19H,1-4
    ,11-12,18H2;
    IDEHCMNLNCJQST-UHFFFAOYSA-N    		 c1cc2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCN; O
    =S(=O)(c1cccc2c1cccc2Cl)NCCCCCCN; NCCCCC
    CN[S](=O)(=O)c1cccc2c(Cl)cccc12    		 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE
    42286
    WW8
    CHEMBL1236726
    ZINC000043199963    		 2 C35 H38 Cl2 N6 O InChI=1S/C35H38Cl2N6O/c1-
    40(2)17-7-18-41(3)28-16-1
    9-42(22-28)35(44)33-31(29
    -15-14-27(37)20-30(29)39-
    33)34-32(25-8-5-4-6-9-25)
    38-23-43(34)21-24-10-12-2
    6(36)13-11-24/h4-6,8-15,2
    0,23,28,39H,7,16-19,21-22
    H2,1-3H3/t28-/m0/s1;
    LWWQYOWAPGRPRH-NDEPHWFRSA-N    		 CN(C)CCCN(C)[CH]1CCN(C1)C(=O)c2[nH]c3cc(
    Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc4c6ccccc6;
    CN(C)CCCN(C)C1CCN(C1)C(=O)c2c(c3ccc(cc3
    [nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c6ccccc6;
    C[N@@](CCCN(C)C)[C@H]1CCN(C1)C(=O)c2c(c
    3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5)Cl)c
    6ccccc6; CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c
    2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5)cnc
    4c6ccccc6    		 N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine
    42287
    WW9    		 1 C17 H23 Cl N2 O2 S InChI=1S/C17H23ClN2O2S/c1
    8-16-10-6-9-15-14(16)8-7-
    11-17(15)23(21,22)20-13-5
    -3-1-2-4-12-19/h6-11,20H,
    1-5,12-13,19H2;
    YQJOLFJTZRVABX-UHFFFAOYSA-N    		 NCCCCCCCN[S](=O)(=O)c1cccc2c(Cl)cccc12;
    NCCCCCCCNS(=O)(=O)c1cccc2c1cccc2Cl; c1cc
    2c(cccc2Cl)c(c1)S(=O)(=O)NCCCCCCCN    		 N-(7-aminoheptyl)-5-chloronaphthalene-1-sulfonamide
    42288
    WWB    		 0 C16 H20 N2 O2 InChI=1S/C16H20N2O2/c1-10
    (2)3-4-11-5-6-15-13(7-11)
    12(9-18-15)8-14(17)16(19)
    20/h3,5-7,9,14,18H,4,8,17
    H2,1-2H3,(H,19,20)/t14-/m
    0/s1;
    KYRHPEKHQPVXCJ-AWEZNQCLSA-N    		 CC(C)=CCc1ccc2[nH]cc(C[CH](N)C(O)=O)c2c1
    ; CC(C)=CCc1ccc2[nH]cc(C[C@H](N)C(O)=O)c
    2c1; O=C(O)C(N)Cc1c[NH]c2ccc(cc21)C\C=C(
    /C)C; CC(=CCc1ccc2c(c1)c(c[nH]2)CC(C(=O)
    O)N)C; CC(=CCc1ccc2c(c1)c(c[nH]2)C[C@@H]
    (C(=O)O)N)C    		 5-(3-methylbut-2-en-1-yl)-L-tryptophan
    42289
    WWC    		 2 C10 H12 N6 O InChI=1S/C10H12N6O/c1-10(
    2-3-10)9(17)16-15-8-6-7(1
    2-4-11-6)13-5-14-8/h4-5H,
    2-3H2,1H3,(H,16,17)(H2,11
    ,12,13,14,15);
    NBIADPZZLKISOX-UHFFFAOYSA-N    		 CC1(CC1)C(=O)NNc1ncnc2nc[NH]c12; CC1(CC1
    )C(=O)NNc2c3c(nc[nH]3)ncn2; CC1(CC1)C(=O
    )NNc2ncnc3nc[nH]c23    		 1-methyl-N'-(7H-purin-6-yl)cyclopropane-1-carbohydrazide
    42290
    WWE    		 2 C17 H34 O2 S InChI=1S/C17H34O2S/c1-4-5
    -6-7-8-9-10-11-12-13-14-2
    0-17(2,3)15-16(18)19/h4-1
    5H2,1-3H3,(H,18,19);
    FVOHTIJLQOWWCZ-UHFFFAOYSA-N    		 CCCCCCCCCCCCSC(C)(C)CC(O)=O; CCCCCCCCCCC
    CSC(C)(C)CC(=O)O    		 3-dodecylsulfanyl-3-methyl-butanoic acid
    42291
    WWF
    ZINC000030730133    		 1 C17 H29 N4 O8 P2 S InChI=1S/C17H28N4O8P2S/c1
    -10(2)7-14(22)17-21(9-13-
    8-19-12(4)20-16(13)18)11(
    3)15(32-17)5-6-28-31(26,2
    7)29-30(23,24)25/h8,10,14
    ,22H,5-7,9H2,1-4H3,(H4-,1
    8,19,20,23,24,25,26,27)/p
    +1/t14-/m1/s1;
    OZAWOYZVNPQFFO-CQSZACIVSA-O    		 Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CC(C)C)O)CC
    OP(=O)(O)OP(=O)(O)O; Cc1c(sc([n+]1Cc2cnc
    (nc2N)C)[C@@H](CC(C)C)O)CCO[P@@](=O)(O)O
    P(=O)(O)O; CC(C)C[CH](O)c1sc(CCO[P](O)(=
    O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N; O
    =P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc
    (nc2N)C)C(O)CC(C)C; CC(C)C[C@@H](O)c1sc(
    CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2c
    nc(C)nc2N    		 C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN
    42292
    WWH    		 2 C18 H28 N6 O InChI=1S/C18H28N6O/c1-2-1
    4(24-15(25)9-8-13-6-4-3-5
    -7-13)10-19-17-16-18(21-1
    1-20-16)23-12-22-17/h11-1
    4H,2-10H2,1H3,(H,24,25)(H
    2,19,20,21,22,23)/t14-/m0
    /s1;
    YUSKQHZYIKIRME-AWEZNQCLSA-N    		 CC[C@@H](CNc1c2c([nH]cn2)ncn1)NC(=O)CCC3
    CCCCC3; CCC(NC(=O)CCC1CCCCC1)CNc1ncnc2[N
    H]cnc21; CC[CH](CNc1ncnc2[nH]cnc12)NC(=O
    )CCC3CCCCC3; CC[C@@H](CNc1ncnc2[nH]cnc12
    )NC(=O)CCC3CCCCC3; CCC(CNc1c2c([nH]cn2)n
    cn1)NC(=O)CCC3CCCCC3    		 3-cyclohexyl-N-{(2S)-1-[(9H-purin-6-yl)amino]butan-2-yl}propanamide
    42293
    WWJ    		 1 C17 H22 N6 O InChI=1S/C17H22N6O/c1-3-1
    3-8-18-16-15(13)17(20-10-
    19-16)23-6-4-5-12(9-23)7-
    14-21-11(2)22-24-14/h8,10
    ,12H,3-7,9H2,1-2H3,(H,18,
    19,20)/t12-/m1/s1;
    AUNHHPCCLQISEV-GFCCVEGCSA-N    		 CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)Cc4nc
    (no4)C; CCc1c[nH]c2ncnc(N3CCC[CH](C3)Cc4
    onc(C)n4)c12; c1(ncnc2c1c(CC)cn2)N3CCCC(
    C3)Cc4nc(C)no4; CCc1c[nH]c2ncnc(N3CCC[C@
    @H](C3)Cc4onc(C)n4)c12; CCc1c[nH]c2c1c(n
    cn2)N3CCCC(C3)Cc4nc(no4)C    		 5-ethyl-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
    42294
    WWK    		 1 C15 H30 O2 S InChI=1S/C15H30O2S/c1-2-3
    -4-5-6-7-8-9-10-11-13-18-
    14-12-15(16)17/h2-14H2,1H
    3,(H,16,17);
    VKLOPQHLJNFYKK-UHFFFAOYSA-N    		 CCCCCCCCCCCCSCCC(O)=O; CCCCCCCCCCCCSCCC(
    =O)O    		 3-dodecylsulfanylpropanoic acid
    42295
    WWL
    CHEMBL177166
    ZINC000028021832    		 1 C10 H9 N O4 S3 InChI=1S/C10H9NO4S3/c11-1
    8(14,15)10-7-6-9(16-10)17
    (12,13)8-4-2-1-3-5-8/h1-7
    H,(H2,11,14,15);
    TZFKMKMXMWYTNS-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)c2ccccc2
    ; c1ccc(cc1)S(=O)(=O)c2ccc(s2)S(=O)(=O)N
    ; O=S(=O)(c1sc(cc1)S(=O)(=O)N)c2ccccc2    		 5-(phenylsulfonyl)thiophene-2-sulfonamide
    42296
    WWN    		 1 C17 H26 N6 O InChI=1S/C17H26N6O/c1-2-1
    3(23-14(24)8-12-6-4-3-5-7
    -12)9-18-16-15-17(20-10-1
    9-15)22-11-21-16/h10-13H,
    2-9H2,1H3,(H,23,24)(H2,18
    ,19,20,21,22)/t13-/m0/s1;
    DESZZRQUGKNYDX-ZDUSSCGKSA-N    		 CC[CH](CNc1ncnc2nc[nH]c12)NC(=O)CC3CCCCC
    3; CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CC3
    CCCCC3; CCC(NC(=O)CC1CCCCC1)CNc1ncnc2nc[
    NH]c12; CCC(CNc1c2c(nc[nH]2)ncn1)NC(=O)C
    C3CCCCC3; CC[C@@H](CNc1c2c(nc[nH]2)ncn1)
    NC(=O)CC3CCCCC3    		 2-cyclohexyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}acetamide
    42297
    WWO
    CHEMBL4085190
    ZINC000208946400    		 12 C15 H15 F3 N2 O5 S2 InChI=1S/C15H15F3N2O5S2/c
    16-10-11(17)15(26(22,23)7
    -6-21)13(12(18)14(10)27(1
    9,24)25)20-8-9-4-2-1-3-5-
    9/h1-5,20-21H,6-8H2,(H2,1
    9,24,25);
    OLTMJLATLWYQJF-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c(c(NCc2ccccc2)c1F
    )[S](=O)(=O)CCO; O=S(=O)(c2c(F)c(F)c(c(F
    )c2NCc1ccccc1)S(=O)(=O)N)CCO; c1ccc(cc1)
    CNc2c(c(c(c(c2S(=O)(=O)CCO)F)F)S(=O)(=O)
    N)F    		 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    42298
    WWP
    CHEMBL3228672
    ZINC000033814907    		 1 C13 H10 F3 N5 InChI=1S/C13H10F3N5/c14-1
    3(15,16)9-3-1-2-8(4-9)5-2
    1-7-20-11(17)10-12(21)19-
    6-18-10/h1-4,6-7H,5,17H2;
    XBJYKUQVYDSDTN-UHFFFAOYSA-N    		 c1(cc(C(F)(F)F)ccc1)CN3C=NC(=C2N=CN=C23)
    N; c1cc(cc(c1)C(F)(F)F)Cn2cnc(c-3ncnc23)
    N; Nc1ncn(Cc2cccc(c2)C(F)(F)F)c3ncnc13    		 3-{[3-(trifluoromethyl)phenyl]methyl}-3H-purin-6-amine
    42299
    WWQ    		 8 C30 H34 N6 O3 InChI=1S/C30H34N6O3/c1-34
    -14-16-35(17-15-34)26-11-
    12-32-27(19-26)30(39)36-1
    3-3-5-24(20-36)29(38)33-2
    5-6-2-4-23(18-25)21-7-9-2
    2(10-8-21)28(31)37/h2,4,6
    -12,18-19,24H,3,5,13-17,2
    0H2,1H3,(H2,31,37)(H,33,3
    8)/t24-/m0/s1;
    KDJWESNUVQMZGH-DEOSSOPVSA-N    		 CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[C@@H](C3
    )C(=O)Nc4cccc(c4)c5ccc(cc5)C(=O)N; CN1CC
    N(CC1)c2ccnc(c2)C(=O)N3CCCC(C3)C(=O)Nc4c
    ccc(c4)c5ccc(cc5)C(=O)N; CN1CCN(CC1)c1cc
    (ncc1)C(=O)N1CCCC(C1)C(=O)Nc1cc(ccc1)c1c
    cc(cc1)C(N)=O; CN1CCN(CC1)c2ccnc(c2)C(=O
    )N3CCC[CH](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)
    C(N)=O; CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCC[
    C@@H](C3)C(=O)Nc4cccc(c4)c5ccc(cc5)C(N)=
    O    		 (3S)-N-(4'-carbamoyl[1,1'-biphenyl]-3-yl)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-3-carboxamide
    42300
    WWR    		 1 C10 H10 N2 O InChI=1S/C10H10N2O/c13-10
    -11-6-7-12(10)8-9-4-2-1-3
    -5-9/h1-7H,8H2,(H,11,13);
    MDHGKJCKJNPZKA-UHFFFAOYSA-N    		 c1ccc(cc1)CN2C=CNC2=O; O=C1NC=CN1Cc2cccc
    c2    		 3-(phenylmethyl)-1~{H}-imidazol-2-one
    42301
    WWS    		 1 C11 H9 Cl N6 InChI=1S/C11H9ClN6/c12-7-
    1-2-8(14-3-7)4-18-6-17-10
    (13)9-11(18)16-5-15-9/h1-
    3,5-6H,4,13H2;
    RILIKBFMMNNYNO-UHFFFAOYSA-N    		 c1cc(ncc1Cl)Cn2cnc(c-3ncnc23)N; Nc1ncn(C
    c2ccc(Cl)cn2)c3ncnc13; c1(ncc(cc1)Cl)CN3
    C=NC(=C2N=CN=C23)N    		 3-[(5-chloropyridin-2-yl)methyl]-3H-purin-6-amine
    42302
    WWT    		 1 C10 H12 N4 O2 InChI=1S/C10H12N4O2/c1-2-
    4-12-9(15)6-3-5-11-8-7(6)
    13-10(16)14-8/h3,5H,2,4H2
    ,1H3,(H,12,15)(H2,11,13,1
    4,16);
    JAOVHLJGWXTEMD-UHFFFAOYSA-N    		 CCCNC(=O)c1ccnc2[NH]c(O)nc12; CCCNC(=O)c
    1ccnc2c1nc([nH]2)O; CCCNC(=O)c1ccnc2[nH]
    c(O)nc12    		 2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide
    42303
    WWU    		 1 C38 H42 N10 O9 InChI=1S/C38H42N10O9/c1-6
    -23-31(56-19(3)41-23)35(5
    2)45-37-43-25-15-21(33(39
    )50)17-27(54-5)29(25)47(3
    7)11-8-9-12-48-30-26(16-2
    2(34(40)51)18-28(30)55-14
    -10-13-49)44-38(48)46-36(
    53)32-24(7-2)42-20(4)57-3
    2/h8-9,15-18,49H,6-7,10-1
    4H2,1-5H3,(H2,39,50)(H2,4
    0,51)(H,43,45,52)(H,44,46
    ,53)/b9-8+;
    KOGNEAQPTHRJQM-CMDGGOBGSA-N    		 CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C
    /Cn4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(
    nc(o6)C)CC)OC)C(=O)N; CCc1nc(C)oc1C(=O)N
    c1nc2cc(cc(OCCCO)c2n1C\C=C\Cn1c2c(OC)cc(
    cc2nc1NC(=O)c1oc(C)nc1CC)C(N)=O)C(N)=O;
    CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC
    n4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(nc
    (o6)C)CC)OC)C(=O)N; CCc1nc(C)oc1C(=O)Nc2
    nc3cc(cc(OC)c3n2CC=CCn4c(NC(=O)c5oc(C)nc
    5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O; CC
    c1nc(C)oc1C(=O)Nc2nc3cc(cc(OC)c3n2C/C=C/
    Cn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c
    46)C(N)=O)C(N)=O    		 1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide
    42304
    WWV
    CHEMBL1615280    		 1 C16 H19 N3 O3 S InChI=1S/C16H19N3O3S/c1-1
    1(2)14-5-3-4-6-15(14)19-1
    6(20)18-12-7-9-13(10-8-12
    )23(17,21)22/h3-11H,1-2H3
    ,(H2,17,21,22)(H2,18,19,2
    0);
    NCAVVYYIUQIEED-UHFFFAOYSA-N    		 CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N
    ; CC(C)c1ccccc1NC(=O)Nc2ccc(cc2)[S](N)(=
    O)=O; O=S(=O)(N)c2ccc(NC(=O)Nc1ccccc1C(C
    )C)cc2    		 4-({[2-(1-methylethyl)phenyl]carbamoyl}amino)benzenesulfonamide
    42305
    WWX
    ZINC000231128583    		 11 C22 H21 F3 N2 O6 S2 InChI=1S/C22H21F3N2O6S2/c
    23-15-16(24)22(34(30,31)1
    2-11-28)19(17(25)21(15)35
    (26,32)33)27-18(13-7-3-1-
    4-8-13)20(29)14-9-5-2-6-1
    0-14/h1-10,18,20,27-29H,1
    1-12H2,(H2,26,32,33)/t18-
    ,20+/m1/s1;
    ZOZJONWJZVJBCD-QUCCMNQESA-N    		 c1ccc(cc1)[C@H]([C@H](c2ccccc2)O)Nc3c(c(
    c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F; N[S
    ](=O)(=O)c1c(F)c(F)c(c(N[CH]([CH](O)c2cc
    ccc2)c3ccccc3)c1F)[S](=O)(=O)CCO; N[S](=
    O)(=O)c1c(F)c(F)c(c(N[C@@H]([C@@H](O)c2c
    cccc2)c3ccccc3)c1F)[S](=O)(=O)CCO; O=S(=
    O)(c3c(F)c(F)c(c(F)c3NC(c1ccccc1)C(O)c2c
    cccc2)S(=O)(=O)N)CCO; c1ccc(cc1)C(C(c2cc
    ccc2)O)Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=
    O)(=O)N)F    		 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
    42306
    WWZ
    CHEMBL1615281
    ZINC000001752601    		 4 C13 H12 F N3 O3 S InChI=1S/C13H12FN3O3S/c14
    -9-1-3-10(4-2-9)16-13(18)
    17-11-5-7-12(8-6-11)21(15
    ,19)20/h1-8H,(H2,15,19,20
    )(H2,16,17,18);
    YJQZNWPYLCNRLP-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
    ; O=S(=O)(N)c2ccc(NC(=O)Nc1ccc(F)cc1)cc2
    ; c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)F    		 4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide
    42307
    WX0    		 1 C23 H22 F3 N5 O InChI=1S/C23H22F3N5O/c1-1
    3-9-22(10-13,21-29-27-12-
    31(21)3)15-6-4-5-14(7-15)
    16-8-17-18(23(24,25)26)11
    -30(2)19(17)28-20(16)32/h
    4-8,11-13H,9-10H2,1-3H3,(
    H,28,32)/t13-,22+;
    QPXAPWFYSQHTAQ-NHPVSCMHSA-N    		 CC1CC(C1)(c2cccc(c2)C3=Cc4c(cn(c4NC3=O)C
    )C(F)(F)F)c5nncn5C; C[CH]1C[C](C1)(c2ccc
    c(c2)C3=Cc4c(NC3=O)n(C)cc4C(F)(F)F)c5nnc
    n5C; C[C@@H]1C[C@](C1)(c2cccc(c2)C3=Cc4c
    (NC3=O)n(C)cc4C(F)(F)F)c5nncn5C    		 1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one
    42308
    WX4    		 1 C14 H17 N7 O InChI=1S/C14H17N7O/c22-8-
    10-6-21(19-18-10)11-2-1-5
    -20(7-11)14-12-3-4-15-13(
    12)16-9-17-14/h3-4,6,9,11
    ,22H,1-2,5,7-8H2,(H,15,16
    ,17)/t11-/m1/s1;
    ASNUGOSBOWLSJV-LLVKDONJSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4cc(nn4)CO;
    C3CN(c2c1ccnc1ncn2)CC(C3)n4cc(CO)nn4; c
    1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)n4cc(nn4)
    CO; OCc1cn(nn1)[CH]2CCCN(C2)c3ncnc4[nH]c
    cc34; OCc1cn(nn1)[C@@H]2CCCN(C2)c3ncnc4[
    nH]ccc34    		 {1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
    42309
    WX5
    ZINC000584905743    		 1 C26 H35 Cl N6 O5 S InChI=1S/C26H35ClN6O5S/c2
    7-21-11-10-19(16-34)20(14
    -21)15-31-24(35)23-9-5-13
    -33(23)25(36)22(8-4-12-30
    -26(28)29)32-39(37,38)17-
    18-6-2-1-3-7-18/h1-3,6-7,
    10-11,14,22-23,32,34H,4-5
    ,8-9,12-13,15-17H2,(H,31,
    35)(H4,28,29,30)/t22-,23+
    /m1/s1;
    LWHZTVPXBHYWTP-PKTZIBPZSA-N    		 c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N
    2CCCC2C(=O)NCc3cc(ccc3CO)Cl; [H]/N=C(\N)
    /NCCC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(c
    cc2CO)Cl)NS(=O)(=O)Cc3ccccc3; NC(=N)NCCC
    [CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH
    ]2C(=O)NCc3cc(Cl)ccc3CO; NC(=N)NCCC[C@@H
    ](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2
    C(=O)NCc3cc(Cl)ccc3CO    		 (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
    42310
    WX6    		 1 C13 H16 N4 O2 InChI=1S/C13H16N4O2/c18-1
    2(17-7-3-1-2-4-8-17)9-5-6
    -14-11-10(9)15-13(19)16-1
    1/h5-6H,1-4,7-8H2,(H2,14,
    15,16,19);
    VRIFLYXZFJUMPV-UHFFFAOYSA-N    		 O=C(c1ccnc2[NH]c(O)nc21)N1CCCCCC1; c1cnc
    2c(c1C(=O)N3CCCCCC3)nc([nH]2)O; Oc1[nH]c
    2nccc(C(=O)N3CCCCCC3)c2n1    		 (azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone
    42311
    WX7    		 1 C13 H14 N6 O2 InChI=1S/C13H14N6O2/c20-1
    3-18-17-12(21-13)8-2-1-5-
    19(6-8)11-9-3-4-14-10(9)1
    5-7-16-11/h3-4,7-8H,1-2,5
    -6H2,(H,18,20)(H,14,15,16
    )/t8-/m1/s1;
    FSJZPCQWTVULBE-MRVPVSSYSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)C4=NNC(=O)O4
    ; c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)C4=NNC
    (=O)O4; O=C1NN=C(O1)[CH]2CCCN(C2)c3ncnc4
    [nH]ccc34; C4N(c2c1c(ncc1)ncn2)CC(C3=NNC
    (O3)=O)CC4; O=C1NN=C(O1)[C@@H]2CCCN(C2)c
    3ncnc4[nH]ccc34    		 5-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one
    42312
    WX8    		 1 C36 H39 N11 O8 InChI=1S/C36H39N11O8/c1-5
    -22-28(54-18(3)40-22)33(5
    1)44-35-42-24-14-20(30(37
    )49)16-26(53-13-9-12-48)2
    7(24)46(35)10-7-8-11-47-3
    2-25(15-21(17-39-32)31(38
    )50)43-36(47)45-34(52)29-
    23(6-2)41-19(4)55-29/h7-8
    ,14-17,48H,5-6,9-13H2,1-4
    H3,(H2,37,49)(H2,38,50)(H
    ,42,44,51)(H,43,45,52)/b8
    -7+;
    BSDFGBNCRMMRDC-BQYQJAHWSA-N    		 CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CC
    n4c5c(cc(cn5)C(=O)N)nc4NC(=O)c6c(nc(o6)C
    )CC)OCCCO)C(=O)N; CCc1c(oc(n1)C)C(=O)Nc2
    nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cn5)C(=O)N)
    nc4NC(=O)c6c(nc(o6)C)CC)OCCCO)C(=O)N; CC
    c1nc(C)oc1C(=O)Nc2nc3cc(cnc3n2C\C=C\Cn4c
    (NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C
    (N)=O)C(N)=O; CCc1nc(C)oc1C(=O)Nc1nc2cc(
    cnc2n1C\C=C\Cn1c2c(OCCCO)cc(cc2nc1NC(=O)
    c1oc(C)nc1CC)C(N)=O)C(N)=O; CCc1nc(C)oc1
    C(=O)Nc2nc3cc(cnc3n2CC=CCn4c(NC(=O)c5oc(
    C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O    		 3-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-3H-imidazo[4,5-b]pyridine-6-carboxamide
    42313
    WX9    		 1 C26 H27 F3 N6 O InChI=1S/C26H27F3N6O/c1-1
    6-10-25(11-16,24-32-30-15
    -33(24)3)20-7-5-6-18(8-20
    )22-9-21(26(27,28)29)14-3
    5(23(22)36)17(2)19-12-31-
    34(4)13-19/h5-9,12-17H,10
    -11H2,1-4H3/t16-,17-,25+/
    m0/s1;
    QRNMXYQPWPALPI-XOWTYJCDSA-N    		 C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CN([CH](
    C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C; CC1
    CC(C1)(c2cccc(c2)C3=CC(=CN(C3=O)C(C)c4cn
    n(c4)C)C(F)(F)F)c5nncn5C; CC1CC(C1)(c2cc
    cc(c2)C3=CC(=CN(C3=O)[C@@H](C)c4cnn(c4)C
    )C(F)(F)F)c5nncn5C; C[C@@H]1C[C@](C1)(c2
    cccc(c2)C3=CC(=CN([C@@H](C)c4cnn(C)c4)C3
    =O)C(F)(F)F)c5nncn5C    		 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
    42314
    WXA    		 1 C14 H20 N4 O2 S InChI=1S/C14H20N4O2S/c1-3
    -10-7-15-13-12(10)14(17-9
    -16-13)18-6-4-5-11(8-18)2
    1(2,19)20/h7,9,11H,3-6,8H
    2,1-2H3,(H,15,16,17)/t11-
    /m1/s1;
    KOOLXXAPHSXXFR-LLVKDONJSA-N    		 CCc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)S(=O)(
    =O)C; CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C
    )(=O)=O)c12; CCc1c[nH]c2ncnc(N3CCC[C@H](
    C3)[S](C)(=O)=O)c12; C1CCC(CN1c3c2c(CC)c
    nc2ncn3)S(C)(=O)=O; CCc1c[nH]c2c1c(ncn2)
    N3CCCC(C3)S(=O)(=O)C    		 5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    42315
    WXB    		 1 C14 H16 N4 O3 InChI=1S/C14H16N4O3/c19-1
    2-10-7-9(8-15-11(10)16-14
    (21)17-12)13(20)18-5-3-1-
    2-4-6-18/h7-8H,1-6H2,(H2,
    15,16,17,19,21);
    CEJLELZDXLZHDJ-UHFFFAOYSA-N    		 O=C1NC(=O)c2cc(cnc2N1)C(=O)N3CCCCCC3; O=
    C(c1cc2C(=O)NC(=O)Nc2nc1)N1CCCCCC1; c1c(
    cnc2c1C(=O)NC(=O)N2)C(=O)N3CCCCCC3    		 6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
    42316
    WXC    		 2 C8 H9 N3 O InChI=1S/C8H9N3O/c9-8-10-
    4-5-6(11-8)2-1-3-7(5)12/h
    4H,1-3H2,(H2,9,10,11);
    ZXWJMLMXKMSYTP-UHFFFAOYSA-N    		 c1c2c(nc(n1)N)CCCC2=O; Nc1ncc2C(=O)CCCc2
    n1    		 2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one
    42317
    WXD    		 1 C14 H20 N4 O2 S InChI=1S/C14H20N4O2S/c1-3
    -10-7-15-13-12(10)14(17-9
    -16-13)18-6-4-5-11(8-18)2
    1(2,19)20/h7,9,11H,3-6,8H
    2,1-2H3,(H,15,16,17)/t11-
    /m0/s1;
    KOOLXXAPHSXXFR-NSHDSACASA-N    		 CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C)(=O)=
    O)c12; CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C
    3)S(=O)(=O)C; CCc1c[nH]c2ncnc(N3CCC[C@@H
    ](C3)[S](C)(=O)=O)c12; c3(N1CCCC(C1)S(C)
    (=O)=O)c2c(CC)cnc2ncn3; CCc1c[nH]c2c1c(n
    cn2)N3CCCC(C3)S(=O)(=O)C    		 5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    42318
    WXE    		 2 C34 H59 N O15 InChI=1S/C34H59NO15/c1-5-
    6-9-20(3)32(50-31(44)17-2
    3(34(47)48)15-29(41)42)27
    (49-30(43)16-22(33(45)46)
    14-28(39)40)13-19(2)12-24
    (36)10-7-8-11-25(37)18-26
    (38)21(4)35/h19-27,32,36-
    38H,5-18,35H2,1-4H3,(H,39
    ,40)(H,41,42)(H,45,46)(H,
    47,48)/t19-,20-,21-,22+,2
    3-,24-,25-,26+,27+,32-/m0
    /s1;
    UVBUBMSSQKOIBE-LCNLPXMLSA-N    		 CCCC[C@H](C)[C@@H]([C@@H](C[C@@H](C)C[C@
    H](CCCC[C@@H](C[C@H]([C@H](C)N)O)O)O)OC(
    =O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@H](C
    C(=O)O)C(=O)O; CCCC[CH](C)[CH](OC(=O)C[C
    H](CC(O)=O)C(O)=O)[CH](C[CH](C)C[CH](O)C
    CCC[CH](O)C[CH](O)[CH](C)N)OC(=O)C[CH](C
    C(O)=O)C(O)=O; CCCCC(C)C(C(CC(C)CC(CCCCC
    (CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)
    OC(=O)CC(CC(=O)O)C(=O)O; CCCC[C@H](C)[C@
    H](OC(=O)C[C@H](CC(O)=O)C(O)=O)[C@@H](C[
    C@@H](C)C[C@@H](O)CCCC[C@H](O)C[C@@H](O)
    [C@H](C)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O    		 Macrofusine;
    (2R)-2-[2-[(5S,6S,7R,9S,11S,16S,18R,19S)-19-azanyl-6-[(3S)-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid;
    Fumonisin b1
    42319
    WXF    		 1 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c1-7-
    6-16(4-5-19-7)11(17)8-2-3
    -13-10-9(8)14-12(18)15-10
    /h2-3,7H,4-6H2,1H3,(H2,13
    ,14,15,18)/t7-/m1/s1;
    HZXBKRVXTGQUNC-SSDOTTSWSA-N    		 CC1CN(CCO1)C(=O)c1ccnc2[NH]c(O)nc21; CC1
    CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O; C[C@@H
    ]1CN(CCO1)C(=O)c2ccnc3c2nc([nH]3)O; C[CH
    ]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23; C[C@
    @H]1CN(CCO1)C(=O)c2ccnc3[nH]c(O)nc23    		 (2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone
    42320
    WXG    		 1 C11 H13 N5 O S InChI=1S/C11H13N5OS/c17-8
    -2-1-3-16(8)4-5-18-11-9-1
    0(13-6-12-9)14-7-15-11/h6
    -7H,1-5H2,(H,12,13,14,15);
    OYAIJZAKIFCNCV-UHFFFAOYSA-N    		 O=C1CCCN1CCSc2ncnc3[nH]cnc23; c1[nH]c2c(
    n1)c(ncn2)SCCN3CCCC3=O; c1(ncnc2ncnc12)S
    CCN3C(=O)CCC3    		 1-{2-[(9H-purin-6-yl)sulfanyl]ethyl}pyrrolidin-2-one
    42321
    WXH    		 2 C19 H17 F3 N4 O S InChI=1S/C19H17F3N4OS/c20
    -19(21,22)10-25-18(27)16-
    6-14(9-28-16)13-4-12-5-15
    (26-17(12)24-8-13)11-2-1-
    3-23-7-11/h2,4-6,8-9,23H,
    1,3,7,10H2,(H,24,26)(H,25
    ,27);
    BEWNDCDAXDFYBH-UHFFFAOYSA-N    		 FC(F)(F)CNC(=O)c1scc(c1)c2cnc3[nH]c(cc3c
    2)C4=CCCNC4; FC(F)(F)CNC(=O)c1cc(cs1)c1c
    nc2[NH]c(cc2c1)C1=CCCNC1; c1c2cc([nH]c2n
    cc1c3cc(sc3)C(=O)NCC(F)(F)F)C4=CCCNC4    		 (4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
    42322
    WXJ    		 1 C14 H12 N6 O InChI=1S/C14H12N6O/c15-7-
    10-1-3-11(4-2-10)21-6-5-2
    0-9-19-13(16)12-14(20)18-
    8-17-12/h1-4,8-9H,5-6,16H
    2;
    CBAGAAVPVKUMPM-UHFFFAOYSA-N    		 Nc1ncn(CCOc2ccc(cc2)C#N)c3ncnc13; c1cc(c
    cc1C#N)OCCn2cnc(c-3ncnc23)N; c3c(OCCN1C=
    2C(=C(N)N=C1)N=CN=2)ccc(c3)C#N    		 4-[2-(6-amino-3H-purin-3-yl)ethoxy]benzonitrile
    42323
    WXK    		 1 C11 H12 N4 O4 S InChI=1S/C11H12N4O4S/c1-1
    1(2-3-11)15-20(18,19)6-4-
    7-8(12-5-6)13-10(17)14-9(
    7)16/h4-5,15H,2-3H2,1H3,(
    H2,12,13,14,16,17);
    CSGYXQGPYNFEFB-UHFFFAOYSA-N    		 CC1(CC1)N[S](=O)(=O)c2cnc3NC(=O)NC(=O)c3
    c2; CC1(CC1)NS(=O)(=O)c1cnc2NC(=O)NC(=O)
    c2c1; CC1(CC1)NS(=O)(=O)c2cc3c(nc2)NC(=O
    )NC3=O    		 N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide
    42324
    WXL    		 1 C18 H19 Cl N6 O4 P InChI=1S/C18H18ClN6O4P/c1
    9-12-3-4-14-11(7-12)8-13(
    21-14)9-25-10-24(5-1-2-6-
    30(27,28)29)16-15(25)17(2
    6)23-18(20)22-16/h1-4,7-8
    ,10,21H,5-6,9H2,(H4-,20,2
    2,23,26,27,28,29)/p+1/b2-
    1-;
    JSTMWLOUXSFOCX-UPHRSURJSA-O    		 NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)cc4c3)c[n+]2C
    \C=C/C[P](O)(O)=O)C(=O)N1; c1cc2c(cc1Cl)
    cc([nH]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)CC=C
    CP(=O)(O)O; NC1=Nc2c(n(Cc3[nH]c4ccc(Cl)c
    c4c3)c[n+]2CC=CC[P](O)(O)=O)C(=O)N1; O=P
    (O)(O)C\C=C/C[n+]1cn(Cc2cc3cc(Cl)ccc3[NH
    ]2)c2C(=O)NC(N)=Nc21; c1cc2c(cc1Cl)cc([n
    H]2)Cn3c[n+](c4c3C(=O)NC(=N4)N)C/C=C\CP(
    =O)(O)O    		 [(~{Z})-4-[2-azanyl-7-[(5-chloranyl-1~{H}-indol-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]but-2-enyl]phosphonic acid
    42325
    WXM    		 2 C12 H17 B N O6 S InChI=1S/C12H17BNO6S/c15-
    11(7-9-2-1-5-21-9)14-10-4
    -3-8(6-12(16)17)20-13(10,
    18)19/h1-2,5,8,10,18-19H,
    3-4,6-7H2,(H,14,15)(H,16,
    17)/q-1/t8-,10-/m0/s1;
    ZHOJKQMRDCUTLH-WPRPVWTQSA-N    		 [B-]1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)(O
    )O; OC(=O)C[CH]1CC[CH](NC(=O)Cc2sccc2)[B
    -](O)(O)O1; [B-]1([C@H](CC[C@H](O1)CC(=O
    )O)NC(=O)Cc2cccs2)(O)O; OC(=O)C[C@@H]1CC
    [C@H](NC(=O)Cc2sccc2)[B-](O)(O)O1    		 2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid
    42326
    WXN    		 1 C20 H31 N3 InChI=1S/C20H31N3/c1-21-1
    9-11-7-10-18-17(14-22-20(
    18)19)15-23(2)13-12-16-8-
    5-3-4-6-9-16/h7,10-11,14,
    16,21-22H,3-6,8-9,12-13,1
    5H2,1-2H3;
    BPPWCTYSUCXUIN-UHFFFAOYSA-N    		 CNc1cccc2c1[nH]cc2CN(C)CCC3CCCCCC3; CNc1
    cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12    		 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-N-methyl-1H-indol-7-amine;
    3-[[2-cycloheptylethyl(methyl)amino]methyl]-N-methyl-1H-indol-7-amine
    42327
    WXO    		 1 C13 H16 N4 O4 S InChI=1S/C13H16N4O4S/c18-
    12-10-7-9(8-14-11(10)15-1
    3(19)16-12)22(20,21)17-5-
    3-1-2-4-6-17/h7-8H,1-6H2,
    (H2,14,15,16,18,19);
    LLNQFWFHQRNMTN-UHFFFAOYSA-N    		 O=C1NC(=O)c2cc(cnc2N1)[S](=O)(=O)N3CCCCC
    C3; c1c(cnc2c1C(=O)NC(=O)N2)S(=O)(=O)N3C
    CCCCC3; O=S(=O)(c1cc2C(=O)NC(=O)Nc2nc1)N
    1CCCCCC1    		 6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
    42328
    WXP    		 5 C38 H24 Fe N4 InChI=1S/C38H24N4.Fe/c1-4
    -10-25(11-5-1)36-30-18-16
    -28(39-30)24-29-17-19-31(
    40-29)37(26-12-6-2-7-13-2
    6)33-21-23-35(42-33)38(27
    -14-8-3-9-15-27)34-22-20-
    32(36)41-34;/h1-24H;/q-2;
    +2/b28-24-,29-24-,36-30-,
    36-32-,37-31-,37-33-,38-3
    4-,38-35-;;
    RLGQLJRFCYPMST-ZBSPJBKZSA-N    		 c1ccc(cc1)C2=C3C=CC4=[N]3[Fe]56n7c2ccc7C
    =C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9
    )c1ccccc1; [Fe]1n2c3ccc2C(=C4C=CC(=N4)C(
    =C5C=CC(=C(c6ccccc6)C7=NC(=C3)C=C7)[N]15
    )c8ccccc8)c9ccccc9; [Fe]1n2c3ccc2C(=C4C=
    CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3)C
    =C7)[N@]15)c8ccccc8)c9ccccc9    		 5,10,15-Triphenylporphyrin cpntaining FE
    42329
    WXQ    		 2 C23 H21 N5 O2 InChI=1S/C23H21N5O2/c1-4-
    18(29)27-16-9-5-15(6-10-1
    6)21-19(14-7-11-17(30-3)1
    2-8-14)20-22(24)25-13-26-
    23(20)28(21)2/h4-13H,1H2,
    2-3H3,(H,27,29)(H2,24,25,
    26);
    PVEZIQYTTJVILM-UHFFFAOYSA-N    		 C=CC(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1
    ccc(OC)cc1; COc1ccc(cc1)c2c(n(C)c3ncnc(N
    )c23)c4ccc(NC(=O)C=C)cc4; Cn1c(c(c2c1ncn
    c2N)c3ccc(cc3)OC)c4ccc(cc4)NC(=O)C=C    		 N-{4-[4-amino-5-(4-methoxyphenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl}prop-2-enamide
    42330
    WXR    		 1 C21 H31 N3 O InChI=1S/C21H31N3O/c1-23(
    13-12-17-8-5-3-4-6-9-17)1
    5-18-14-22-21-19(18)10-7-
    11-20(21)24(2)16-25/h7,10
    -11,14,16-17,22H,3-6,8-9,
    12-13,15H2,1-2H3;
    QISLTHXRTOUKIF-UHFFFAOYSA-N    		 CN(CCC1CCCCCC1)Cc2c[nH]c3c2cccc3N(C)C=O;
    CN(CCC1CCCCCC1)Cc2c[nH]c3c(cccc23)N(C)C
    =O    		 N-[3-[[2-cycloheptylethyl(methyl)amino]methyl]-1H-indol-7-yl]-N-methyl-methanamide
    42331
    WXS
    ZINC000222377450    		 1 C10 H8 N4 O3 S InChI=1S/C10H8N4O3S/c1-5-
    6(17-10(15)16-5)2-18-9-7-
    8(12-3-11-7)13-4-14-9/h3-
    4H,2H2,1H3,(H,11,12,13,14
    );
    IKONPSAKEQUJQO-UHFFFAOYSA-N    		 CC1=C(OC(=O)O1)CSc2c3c([nH]cn3)ncn2; CC1
    =C(CSc2ncnc3[nH]cnc23)OC(=O)O1; c2(c1c(n
    cn1)ncn2)SCC3=C(C)OC(=O)O3    		 4-methyl-5-{[(9H-purin-6-yl)sulfanyl]methyl}-2H-1,3-dioxol-2-one
    42332
    WXT    		 1 C16 H24 N6 O InChI=1S/C16H24N6O/c1-10(
    2)11(7-17-15(23)16(3)5-4-
    6-16)22-14-12-13(19-8-18-
    12)20-9-21-14/h8-11H,4-7H
    2,1-3H3,(H,17,23)(H2,18,1
    9,20,21,22)/t11-/m1/s1;
    RZITUVZKCFWKQP-LLVKDONJSA-N    		 CC(C)C(CNC(=O)C1(CCC1)C)Nc2c3c([nH]cn3)n
    cn2; CC(C)[C@@H](CNC(=O)C1(CCC1)C)Nc2c3c
    ([nH]cn3)ncn2; CC(C)[C@@H](CNC(=O)C1(C)C
    CC1)Nc2ncnc3[nH]cnc23; CC1(CCC1)C(=O)NCC
    (Nc1ncnc2[NH]cnc21)C(C)C; CC(C)[CH](CNC(
    =O)C1(C)CCC1)Nc2ncnc3[nH]cnc23    		 1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide
    42333
    WXU    		 2 C5 H8 O4 InChI=1S/C5H8O4/c1-5(2,9)
    3(6)4(7)8/h9H,1-2H3,(H,7,
    8);
    DNOPJXBPONYBLB-UHFFFAOYSA-N    		 CC(C)(C(=O)C(=O)O)O; CC(C)(O)C(=O)C(O)=O
    ; O=C(O)C(=O)C(C)(C)O    		 3-hydroxy-3-methyl-2-oxobutanoic acid
    42334
    WXV
    ZINC000058650792    		 2 C18 H23 N7 O3 S InChI=1S/C18H23N7O3S/c1-1
    9-17(26)15-13-5-4-11-10-2
    0-18(22-14(11)16(13)24(2)
    23-15)21-12-6-8-25(9-7-12
    )29(3,27)28/h4-5,10,12H,6
    -9H2,1-3H3,(H,19,26)(H,20
    ,21,22);
    MIDIIMBLQHSLFO-UHFFFAOYSA-N    		 CNC(=O)c1c2ccc3cnc(nc3c2n(n1)C)NC4CCN(CC
    4)S(=O)(=O)C; O=S(=O)(N4CCC(Nc3nc2c1n(nc
    (C(=O)NC)c1ccc2cn3)C)CC4)C; CNC(=O)c1nn(
    C)c2c1ccc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc
    23    		 N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)PIPERIDIN-4-YL]AMINO}-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
    42335
    WXW    		 1 C46 H54 N6 O7 InChI=1S/C46H54N6O7/c1-3-
    58-39-16-10-15-34-28-48-3
    5-21-17-31(18-22-35)26-37
    (44(55)47-2)50-45(56)38(2
    5-30-11-6-4-7-12-30)51-46
    (57)42(33-13-8-5-9-14-33)
    52-40(53)27-32-19-23-36(2
    4-20-32)49-41(54)29-59-43
    (34)39/h4-18,21-22,32,36-
    38,42,48H,3,19-20,23-29H2
    ,1-2H3,(H,47,55)(H,49,54)
    (H,50,56)(H,51,57)(H,52,5
    3)/t32-,36-,37-,38+,42+/m
    0/s1;
    SRUXQNNPEVMXJL-OPWBMBNNSA-N    		 CCOc1cccc2CNc3ccc(C[C@H](NC(=O)[C@@H](Cc
    4ccccc4)NC(=O)[C@@H](NC(=O)CC5CCC(CC5)NC
    (=O)COc12)c6ccccc6)C(=O)NC)cc3; CCOc1ccc
    c2c1OCC(=O)NC3CCC(CC3)CC(=O)NC(C(=O)NC(C
    (=O)NC(Cc4ccc(cc4)NC2)C(=O)NC)Cc5ccccc5)
    c6ccccc6; CCOc1cccc2CNc3ccc(C[CH](NC(=O)
    [CH](Cc4ccccc4)NC(=O)[CH](NC(=O)CC5CCC(C
    C5)NC(=O)COc12)c6ccccc6)C(=O)NC)cc3; CCO
    c1cccc2c1OCC(=O)NC3CCC(CC3)CC(=O)N[C@H](
    C(=O)N[C@@H](C(=O)N[C@@H](Cc4ccc(cc4)NC2
    )C(=O)NC)Cc5ccccc5)c6ccccc6    		 (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide;
    4-O-BETA-METHYL-D-GLUCOPYRANOSYL CELLOBIONOLACTAM OXIME
    42336
    WXX    		 1 C18 H28 N6 O InChI=1S/C18H28N6O/c1-2-1
    4(23-17-15-11-22-24-18(15
    )21-12-20-17)10-19-16(25)
    9-8-13-6-4-3-5-7-13/h11-1
    4H,2-10H2,1H3,(H,19,25)(H
    2,20,21,22,23,24)/t14-/m1
    /s1;
    HCXYCGJASBHJRP-CQSZACIVSA-N    		 CCC(CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3ncn2;
    CC[C@H](CNC(=O)CCC1CCCCC1)Nc2c3cn[nH]c3
    ncn2; CC[C@H](CNC(=O)CCC1CCCCC1)Nc2ncnc3
    [nH]ncc23; CC[CH](CNC(=O)CCC1CCCCC1)Nc2n
    cnc3[nH]ncc23; CCC(CNC(=O)CCC1CCCCC1)Nc1
    ncnc2[NH]ncc12    		 3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide
    42337
    WXY    		 1 C16 H20 N4 O InChI=1S/C16H20N4O/c21-15
    (13-12-5-9-17-14(12)19-11
    -18-13)20-10-4-8-16(20)6-
    2-1-3-7-16/h5,9,11H,1-4,6
    -8,10H2,(H,17,18,19);
    VQJWUFYETGKQGL-UHFFFAOYSA-N    		 O=C(N1CCCC12CCCCC2)c3ncnc4[nH]ccc34; c1c
    [nH]c2c1c(ncn2)C(=O)N3CCCC34CCCCC4; C4CC
    C3(CCCN3C(c2c1c(ncc1)ncn2)=O)CC4    		 (1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
    42338
    WXZ    		 1 C17 H15 Cl O2 InChI=1S/C17H15ClO2/c18-1
    4-8-6-11(7-9-14)13-5-4-12
    -2-1-3-15(17(19)20)16(12)
    10-13/h4-10,15H,1-3H2,(H,
    19,20)/t15-/m1/s1;
    HMSUYCUFTVOQJG-OAHLLOKOSA-N    		 OC(=O)[CH]1CCCc2ccc(cc12)c3ccc(Cl)cc3; O
    C(=O)[C@@H]1CCCc2ccc(cc12)c3ccc(Cl)cc3;
    c1cc(ccc1c2ccc3c(c2)C(CCC3)C(=O)O)Cl; c1
    cc(ccc1c2ccc3c(c2)[C@@H](CCC3)C(=O)O)Cl;
    Clc1ccc(cc1)c1ccc2CCCC(c2c1)C(=O)O    		 (1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
    42339
    WY0    		 7 C20 H19 N3 O4 InChI=1S/C20H19N3O4/c1-2-
    13-18(24)23(19(25)22-13)1
    2-6-7-16(21-10-12)27-15-5
    -3-4-14-17(15)20(8-9-20)1
    1-26-14/h3-7,10,13H,2,8-9
    ,11H2,1H3,(H,22,25)/t13-/
    m1/s1;
    XOWFIAMSTPQWIU-CYBMUJFWSA-N    		 CC[CH]1NC(=O)N(C1=O)c2ccc(Oc3cccc4OCC5(C
    C5)c34)nc2; CC[C@@H]1C(=O)N(C(=O)N1)c2cc
    c(nc2)Oc3cccc4c3C5(CC5)CO4; CC[C@H]1NC(=
    O)N(C1=O)c2ccc(Oc3cccc4OCC5(CC5)c34)nc2;
    CCC1C(=O)N(C(=O)N1)c2ccc(nc2)Oc3cccc4c3
    C5(CC5)CO4    		 (5R)-5-ethyl-3-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridin-3-yl)imidazolidine-2,4-dione
    42340
    WY1
    CHEMBL295416
    ZINC000000001963    		 16 C14 H14 Cl N3 O2 S InChI=1S/C14H14ClN3O2S/c1
    -8-4-3-5-10(9(8)2)16-12-6
    -11(15)17-14(18-12)21-7-1
    3(19)20/h3-6H,7H2,1-2H3,(
    H,19,20)(H,16,17,18);
    SZRPDCCEHVWOJX-UHFFFAOYSA-N    		 Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl; Cc1
    cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C; O=C(O)
    CSc1nc(cc(Cl)n1)Nc2cccc(c2C)C    		 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID
    42341
    WY2
    DB03970
    ZINC000031976933    		 2 C15 H13 N3 O4 S2 InChI=1S/C15H13N3O4S2/c19
    -13(20)7-4-16-9(14(21)22)
    6-23-12(7)8-5-18-10-2-1-3
    -11(10)24-15(18)17-8/h4-5
    ,12H,1-3,6H2,(H,19,20)(H,
    21,22)/t12-/m1/s1;
    CHNMLWCTGYMVFH-GFCCVEGCSA-N    		 OC(=O)C1=NC=C([CH](SC1)c2cn3c(sc4CCCc34)
    n2)C(O)=O; O=C(O)C1=NC=C(C(=O)O)C(SC1)c2
    nc3sc4c(n3c2)CCC4; c1c(nc2n1c3c(s2)CCC3)
    C4C(=CN=C(CS4)C(=O)O)C(=O)O; OC(=O)C1=NC
    =C([C@@H](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O
    ; c1c(nc2n1c3c(s2)CCC3)[C@H]4C(=CN=C(CS4
    )C(=O)O)C(=O)O    		 (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
    42342
    WY3
    CHEMBL2104575
    ZINC000024177975    		 1 C14 H15 N O4 InChI=1S/C14H15NO4/c16-11
    -1-2-12-10(7-14(17)19-13(
    12)8-11)9-15-3-5-18-6-4-1
    5/h1-2,7-8,16H,3-6,9H2;
    LLQWUZKGZZNBKG-UHFFFAOYSA-N    		 c1cc2c(cc1O)OC(=O)C=C2CN3CCOCC3; Oc1ccc2
    C(=CC(=O)Oc2c1)CN3CCOCC3    		 7-HYDROXY-4-(MORPHOLINOMETHYL)CHROMEN-2-ONE
    42343
    WY4
    ZINC000024768593    		 2 C13 H13 N3 O4 S InChI=1S/C13H13N3O4S/c17-
    5-8-3-14-10(13(18)19)7-21
    -12(8)9-4-16-1-2-20-6-11(
    16)15-9/h3-5,12H,1-2,6-7H
    2,(H,18,19)/t12-/m1/s1;
    CTKODGPKPNVQNS-GFCCVEGCSA-N    		 OC(=O)C1=NC=C(C=O)[CH](SC1)c2cn3CCOCc3n2
    ; OC(=O)C1=NC=C(C=O)[C@@H](SC1)c2cn3CCOC
    c3n2; O=C(O)C1=NC=C(C=O)C(SC1)c2nc3n(c2)
    CCOC3; c1c(nc2n1CCOC2)C3C(=CN=C(CS3)C(=O
    )O)C=O; c1c(nc2n1CCOC2)[C@H]3C(=CN=C(CS3
    )C(=O)O)C=O    		 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID
    42344
    WY5
    CHEMBL4449685    		 4 C25 H26 O5 InChI=1S/C25H26O5/c1-13-8
    -18-19(25(4,5)7-6-24(18,2
    )3)11-15(13)16-9-14-10-17
    (22(27)28)23(29)30-21(14)
    12-20(16)26/h8-12,26H,6-7
    H2,1-5H3,(H,27,28);
    UYPOSIGCFZMVDD-UHFFFAOYSA-N    		 Cc1cc2c(cc1c3cc4c(cc3O)OC(=O)C(=C4)C(=O)
    O)C(CCC2(C)C)(C)C; Cc1cc2c(cc1c3cc4C=C(C
    (O)=O)C(=O)Oc4cc3O)C(C)(C)CCC2(C)C    		 7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid
    42345
    WY6    		 1 C18 H22 N6 O InChI=1S/C18H22N6O/c1-2-1
    4(24-15(25)9-8-13-6-4-3-5
    -7-13)10-19-17-16-18(21-1
    1-20-16)23-12-22-17/h3-7,
    11-12,14H,2,8-10H2,1H3,(H
    ,24,25)(H2,19,20,21,22,23
    )/t14-/m0/s1;
    CYMALXAWPAIOPB-AWEZNQCLSA-N    		 CC[C@@H](CNc1c2c(nc[nH]2)ncn1)NC(=O)CCc3
    ccccc3; CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=
    O)CCc3ccccc3; CCC(CNc1c2c(nc[nH]2)ncn1)N
    C(=O)CCc3ccccc3; CCC(NC(=O)CCc1ccccc1)CN
    c1ncnc2nc[NH]c12; CC[CH](CNc1ncnc2nc[nH]
    c12)NC(=O)CCc3ccccc3    		 3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide
    42346
    WY7    		 1 C13 H10 N6 O2 InChI=1S/C13H10N6O2/c14-1
    2-11-13(16-6-15-11)19(7-1
    7-12)5-8-4-10(21-18-8)9-2
    -1-3-20-9/h1-4,6-7H,5,14H
    2;
    VMYKOOSLEPKKOO-UHFFFAOYSA-N    		 c1cc(oc1)c2cc(no2)Cn3cnc(c-4ncnc34)N; Nc
    1ncn(Cc2cc(on2)c3occc3)c4ncnc14; c4(CN2C
    =NC(=C1N=CN=C12)N)cc(c3ccco3)on4    		 3-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-3H-purin-6-amine
    42347
    WY8    		 9 C21 H23 F2 N9 O8 P2 S2 InChI=1S/C21H23F2N9O8P2S2
    /c22-11-8-1-9(31-6-30-14-
    19(31)27-5-28-20(14)33)15
    (11)39-42(35,44)37-3-10-1
    6(40-41(34,43)36-2-8)12(2
    3)21(38-10)32-7-29-13-17(
    24)25-4-26-18(13)32/h4-12
    ,15-16,21H,1-3H2,(H,34,43
    )(H,35,44)(H2,24,25,26)(H
    ,27,28,33)/t8-,9-,10-,11-
    ,12-,15+,16-,21-,41-,42-/
    m1/s1;
    VEWJXUHPZNDXNI-YGFQTLPJSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O
    [CH]5[CH](F)[CH](CO[P](S)(=O)O[CH]4[CH]3
    F)C[CH]5n6cnc7C(=O)NC=Nc67; c1nc(c2c(n1)
    n(cn2)C3C(C4C(O3)COP(=O)(OC5C(CC(C5F)COP
    (=O)(O4)S)n6cnc7c6N=CNC7=O)S)F)N; c1nc(c
    2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)
    CO[P@](=O)(O[C@H]5[C@@H](C[C@@H]([C@H]5F
    )CO[P@](=O)(O4)S)n6cnc7c6N=CNC7=O)S)F)N;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S
    )(=O)O[C@@H]5[C@H](F)[C@@H](CO[P@](S)(=O
    )O[C@H]4[C@H]3F)C[C@H]5n6cnc7C(=O)NC=Nc6
    7    		 9-[(1~{S},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
    42348
    WY9    		 8 C18 H19 N3 O4 InChI=1S/C18H19N3O4/c1-4-
    14-17(22)21(18(23)20-14)1
    2-6-8-16(19-10-12)25-13-7
    -5-11(2)15(9-13)24-3/h5-1
    0,14H,4H2,1-3H3,(H,20,23)
    /t14-/m1/s1;
    AMAOXEGBJHLCSF-CQSZACIVSA-N    		 CC[C@@H]1C(=O)N(C(=O)N1)c2ccc(nc2)Oc3ccc
    (c(c3)OC)C; CCC1C(=O)N(C(=O)N1)c2ccc(nc2
    )Oc3ccc(c(c3)OC)C; CC[C@H]1NC(=O)N(C1=O)
    c2ccc(Oc3ccc(C)c(OC)c3)nc2; CC[CH]1NC(=O
    )N(C1=O)c2ccc(Oc3ccc(C)c(OC)c3)nc2    		 (5R)-5-ethyl-3-[6-(3-methoxy-4-methyl-phenoxy)pyridin-3-yl]imidazolidine-2,4-dione
    42349
    WYA    		 1 C14 H12 N8 O InChI=1S/C14H12N8O/c1-21(
    10-3-2-9-12(18-10)16-5-4-
    15-9)8-11-19-20-13-14(23)
    17-6-7-22(11)13/h2-7H,8H2
    ,1H3,(H,17,23);
    SJNJEBJSEDWSOJ-UHFFFAOYSA-N    		 CN(Cc1nnc2n1C=CNC2=O)c3ccc4c(n3)nccn4; C
    N(Cc1nnc2n1C=CNC2=O)c3ccc4nccnc4n3; c3c(
    N(C)Cc1n2c(nn1)C(=O)NC=C2)nc4c(c3)nccn4    		 3-{[methyl(pyrido[2,3-b]pyrazin-6-yl)amino]methyl}[1,2,4]triazolo[4,3-a]pyrazin-8(7H)-one
    42350
    WYB
    CHEMBL1201266
    DB06794
    ZINC000002000707    		 1 C11 H6 Cl N3 O6 InChI=1S/C11H6ClN3O6/c12-
    7-5(14-8(16)10(18)19)1-4(
    3-13)2-6(7)15-9(17)11(20)
    21/h1-2H,(H,14,16)(H,15,1
    7)(H,18,19)(H,20,21);
    RVGLGHVJXCETIO-UHFFFAOYSA-N    		 OC(=O)C(=O)Nc1cc(cc(NC(=O)C(O)=O)c1Cl)C#
    N; Clc1c(cc(cc1NC(=O)C(=O)O)C#N)NC(=O)C(
    =O)O; c1c(cc(c(c1NC(=O)C(=O)O)Cl)NC(=O)C
    (=O)O)C#N    		 2,2'-[(2-chloro-5-cyano-1,3-phenylene)bis(azanediyl)]bis(oxoacetic acid);
    Lodoxamide
    42351
    WYC    		 4 C18 H12 Cl F6 N O3 S InChI=1S/C18H12ClF6NO3S/c
    19-12-1-2-14(13(6-12)16(2
    8)29)26-15(27)8-30-7-9-3-
    10(17(20,21)22)5-11(4-9)1
    8(23,24)25/h1-6H,7-8H2,(H
    ,26,27)(H,28,29);
    KDPCUGVFKIBQOY-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)C(=O)O)NC(=O)CSCc2cc(cc(c2)
    C(F)(F)F)C(F)(F)F; OC(=O)c1cc(Cl)ccc1NC(
    =O)CSCc2cc(cc(c2)C(F)(F)F)C(F)(F)F    		 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]ethanoylamino]-5-chloranyl-benzoic acid
    42352
    WYD    		 2 C30 H43 N5 O11 InChI=1S/C30H43N5O11/c1-3
    -10-42-29-23(32-17(2)38)2
    5(40)27(22(15-37)45-29)46
    -30-26(41)28(24(39)21(14-
    36)44-30)43-16-20-13-35(3
    4-33-20)12-19-7-4-6-18(11
    -19)8-5-9-31/h4,6-7,11,13
    ,21-30,36-37,39-41H,3,9-1
    0,12,14-16,31H2,1-2H3,(H,
    32,38)/t21-,22-,23-,24+,2
    5-,26-,27-,28+,29-,30+/m1
    /s1;
    UZRLHTZEARMTAQ-JSXKIBNASA-N    		 CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C
    O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)
    O)OCc3cn(nn3)Cc4cccc(c4)C#CCN)O)O)NC(=O)
    C; CCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO
    )[CH](O)[CH](OCc3cn(Cc4cccc(c4)C#CCN)nn3
    )[CH]2O)[CH](O)[CH]1NC(C)=O; CCCOC1C(C(C
    (C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3cn(nn3)C
    c4cccc(c4)C#CCN)O)O)NC(=O)C; CCCO[C@@H]1
    O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H]
    (O)[C@H](OCc3cn(Cc4cccc(c4)C#CCN)nn3)[C@
    H]2O)[C@H](O)[C@H]1NC(C)=O    		 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-(3-azanylprop-1-ynyl)phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
    42353
    WYE
    CHEMBL1094017
    ZINC000049072859    		 1 C22 H22 N4 O4 InChI=1S/C22H22N4O4/c1-24
    -5-7-26(8-6-24)15-3-4-23-
    22-19(15)13(12-25(22)2)9-
    18-21(29)20-16(28)10-14(2
    7)11-17(20)30-18/h3-4,9-1
    2,27-28H,5-8H2,1-2H3/b18-
    9-;
    RLZIWQDVHJTWEF-NVMNQCDNSA-N    		 Cn1cc(c2c1nccc2N3CCN(CC3)C)C=C4C(=O)c5c(
    cc(cc5O4)O)O; CN1CCN(CC1)c2ccnc3n(C)cc(\
    C=C4/Oc5cc(O)cc(O)c5C4=O)c23; Cn1cc(c2c1
    nccc2N3CCN(CC3)C)/C=C\4/C(=O)c5c(cc(cc5O
    4)O)O; CN1CCN(CC1)c2ccnc3n(C)cc(C=C4Oc5c
    c(O)cc(O)c5C4=O)c23    		 (2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzofuran-3(2H)-one
    42354
    WYF
    ZINC000043206121    		 1 C21 H18 N2 O5 InChI=1S/C21H18N2O5/c1-27
    -12-2-3-15-13(8-12)14(16-
    10-22-4-5-23(15)16)9-19-2
    1(26)20-17(25)6-11(24)7-1
    8(20)28-19/h2-3,6-9,22,24
    -25H,4-5,10H2,1H3/b19-9-;
    HUEDLQSVQCSQPS-OCKHKDLRSA-N    		 O=C1c5c(O)cc(O)cc5O/C1=C\c3c2cc(OC)ccc2n
    4c3CNCC4; COc1ccc2c(c1)c(c3n2CCNC3)/C=C\
    4/C(=O)c5c(cc(cc5O4)O)O; COc1ccc2n3CCNCc
    3c(C=C4Oc5cc(O)cc(O)c5C4=O)c2c1; COc1ccc
    2c(c1)c(c3n2CCNC3)C=C4C(=O)c5c(cc(cc5O4)
    O)O; COc1ccc2n3CCNCc3c(\C=C4/Oc5cc(O)cc(
    O)c5C4=O)c2c1    		 (2Z)-4,6-dihydroxy-2-[(8-methoxy-1,2,3,4-tetrahydropyrazino[1,2-a]indol-10-yl)methylidene]-1-benzofuran-3(2H)-one
    42355
    WYG    		 1 C12 H14 N4 O3 InChI=1S/C12H14N4O3/c17-1
    0(18)5-8-6-16(3-4-19-8)12
    -9-1-2-13-11(9)14-7-15-12
    /h1-2,7-8H,3-6H2,(H,17,18
    )(H,13,14,15)/t8-/m1/s1;
    PRFABXNJKOXNTN-MRVPVSSYSA-N    		 c3cc2c(N1CC(CC(=O)O)OCC1)ncnc2n3; c1c[nH
    ]c2c1c(ncn2)N3CCOC(C3)CC(=O)O; c1c[nH]c2
    c1c(ncn2)N3CCO[C@@H](C3)CC(=O)O; OC(=O)C
    [CH]1CN(CCO1)c2ncnc3[nH]ccc23; OC(=O)C[C
    @@H]1CN(CCO1)c2ncnc3[nH]ccc23    		 [(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid
    42356
    WYH
    CHEMBL269236
    ZINC000019418965    		 1 C11 H12 N2 InChI=1S/C11H12N2/c1-2-4-
    10-8(3-1)9-5-6-12-7-11(9)
    13-10/h1-4,12-13H,5-7H2;
    CFTOTSJVQRFXOF-UHFFFAOYSA-N    		 C1Cc2c(CN1)[nH]c3ccccc23; c1ccc2c(c1)c3c
    ([nH]2)CNCC3    		 2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
    42357
    WYI
    ZINC000169702584    		 2 C27 H36 N10 O3 InChI=1S/C27H36N10O3/c1-2
    7(2,3)21-12-22(35-36(21)4
    )31-23-19-14-29-34-24(19)
    33-25(32-23)30-20(17-8-6-
    5-7-9-17)16-40-26(38)37-1
    0-11-39-18(13-28)15-37/h5
    -9,12,14,18,20H,10-11,13,
    15-16,28H2,1-4H3,(H3,29,3
    0,31,32,33,34,35)/t18-,20
    +/m1/s1;
    GBYIGABHIVTTLD-QUCCMNQESA-N    		 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C
    @@H](COC(=O)N4CCO[C@@H](C4)CN)c5ccccc5;
    Cn1nc(Nc2nc(N[CH](COC(=O)N3CCO[CH](CN)C3
    )c4ccccc4)nc5[nH]ncc25)cc1C(C)(C)C; CC(C
    )(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC(
    =O)N1CC(CN)OCC1)c1ccccc1; CC(C)(C)c1cc(n
    n1C)Nc2c3cn[nH]c3nc(n2)NC(COC(=O)N4CCOC(
    C4)CN)c5ccccc5; Cn1nc(Nc2nc(N[C@@H](COC(
    =O)N3CCO[C@H](CN)C3)c4ccccc4)nc5[nH]ncc2
    5)cc1C(C)(C)C    		 (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2R)-2-(aminomethyl)morpholine-4-carboxylate
    42358
    WYJ    		 1 C16 H18 N4 O2 InChI=1S/C16H18N4O2/c1-10
    -6-20(7-11(8-21)22-10)16-
    14-12-4-2-3-5-13(12)19-15
    (14)17-9-18-16/h2-5,9-11,
    21H,6-8H2,1H3,(H,17,18,19
    )/t10-,11+/m1/s1;
    SSHCMXMCAMBDLI-MNOVXSKESA-N    		 CC1CN(CC(O1)CO)c2c3c4ccccc4[nH]c3ncn2; C
    [C@@H]1CN(C[C@H](O1)CO)c2c3c4ccccc4[nH]c
    3ncn2; C[CH]1CN(C[CH](CO)O1)c2ncnc3[nH]c
    4ccccc4c23; c4cc2c(c1c(ncnc1n2)N3CC(C)OC
    (CO)C3)cc4; C[C@@H]1CN(C[C@@H](CO)O1)c2n
    cnc3[nH]c4ccccc4c23    		 [(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol
    42359
    WYK    		 0 C6 H14 N4 O3 InChI=1S/C6H14N4O3/c7-4(5
    (12)13)1-3(11)2-10-6(8)9/
    h3-4,11H,1-2,7H2,(H,12,13
    )(H4,8,9,10)/t3-,4-/m0/s1;
    OPCBKDJCJYBGTQ-IMJSIDKUSA-N    		 [H]/N=C(/N)\NC[C@H](C[C@@H](C(=O)O)N)O;
    C(C(CNC(=N)N)O)C(C(=O)O)N; N[CH](C[CH](O
    )CNC(N)=N)C(O)=O; N[C@@H](C[C@H](O)CNC(N
    )=N)C(O)=O    		 (2S,4S)-4-hydroxy-L-arginine;
    (2S,4S)-2-azanyl-5-carbamimidamido-4-oxidanyl-pentanoic acid
    42360
    WYL    		 6 C50 H62 N14 O6 S2 InChI=1S/C50H62N14O6S2/c1
    -29(2)42(47(68)63-25-34(6
    6)22-38(63)46(67)55-37(27
    -65)32-11-13-33(14-12-32)
    43-31(4)54-28-71-43)64-26
    -40(58-60-64)69-21-7-6-18
    -61-19-9-20-62(30(3)24-61
    )49-53-17-15-36(56-49)45-
    57-48(70-59-45)50(5)16-8-
    10-39-41(50)35(23-51)44(5
    2)72-39/h11-15,17,26,28-3
    0,34,37-38,42,65-66H,6-10
    ,16,18-22,24-25,27,52H2,1
    -5H3,(H,55,67)/t30-,34+,3
    7-,38-,42-,50-/m0/s1;
    DQRZNYPHOWVXPQ-YDUPODKQSA-N    		 Cc1c(scn1)c2ccc(cc2)[C@H](CO)NC(=O)[C@@H
    ]3C[C@H](CN3C(=O)[C@H](C(C)C)n4cc(nn4)OC
    CCCN5CCCN([C@H](C5)C)c6nccc(n6)c7nc(on7)
    [C@]8(CCCc9c8c(c(s9)N)C#N)C)O; CC(C)[CH]
    (n1cc(OCCCCN2CCCN([CH](C)C2)c3nccc(n3)c4
    noc(n4)[C]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(
    =O)N7C[CH](O)C[CH]7C(=O)N[CH](CO)c8ccc(c
    c8)c9scnc9C; Cc1c(scn1)c2ccc(cc2)C(CO)NC
    (=O)C3CC(CN3C(=O)C(C(C)C)n4cc(nn4)OCCCCN
    5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9
    c8c(c(s9)N)C#N)C)O; CC(C)[C@H](n1cc(OCCC
    CN2CCCN([C@@H](C)C2)c3nccc(n3)c4noc(n4)[
    C@@]5(C)CCCc6sc(N)c(C#N)c56)nn1)C(=O)N7C
    [C@H](O)C[C@H]7C(=O)N[C@@H](CO)c8ccc(cc8
    )c9scnc9C    		 (2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2,3-triazol-1-yl]-3-methyl-butanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxidanyl-ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    42361
    WYN
    CHEMBL1893890
    ZINC000000900717    		 2 C12 H15 N2 O3 P S InChI=1S/C12H15N2O3PS/c1-
    3-15-18(19,16-4-2)17-12-9
    -13-10-7-5-6-8-11(10)14-1
    2/h5-9H,3-4H2,1-2H3;
    JYQUHIFYBATCCY-UHFFFAOYSA-N    		 CCOP(=S)(OCC)Oc1cnc2ccccc2n1; CCO[P](=S)
    (OCC)Oc1cnc2ccccc2n1    		 quinalphos;
    O,O-diethyl O-(quinoxalin-2-yl) phosphorothioate
    42362
    WYO    		 1 C14 H16 Cl2 O3 InChI=1S/C14H16Cl2O3/c15-
    12-6-5-10(7-13(12)16)19-8
    -9-3-1-2-4-11(9)14(17)18/
    h5-7,9,11H,1-4,8H2,(H,17,
    18)/t9-,11-/m0/s1;
    QHYRPWZFRRIKQC-ONGXEEELSA-N    		 c1cc(c(cc1OC[C@@H]2CCCC[C@@H]2C(=O)O)Cl)
    Cl; OC(=O)[C@H]1CCCC[C@H]1COc2ccc(Cl)c(C
    l)c2; c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl;
    O=C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1; OC(=O)
    [CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2    		 (1S,2R)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid
    42363
    WYP    		 2 C34 H20 Fe N4 InChI=1S/C34H20N4.Fe/c1-2
    -26-27-17-19-31(37-27)33(
    22-9-5-3-6-10-22)29-15-13
    -24(35-29)21-25-14-16-30(
    36-25)34(23-11-7-4-8-12-2
    3)32-20-18-28(26)38-32;/h
    1,3-21H;/q-2;+2/b24-21-,2
    5-21-,27-26-,28-26-,33-29
    -,33-31-,34-30-,34-32-;;
    REUZHWAQZCOEAH-GGYHVSAHSA-N    		 C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(n
    6[Fe][N@]23)C(=C7C=CC1=N7)c8ccccc8)C=C5;
    C#CC1=C2C=CC3=C(c4ccccc4)C5=NC(=Cc6ccc(
    n6[Fe][N]23)C(=C7C=CC1=N7)c8ccccc8)C=C5;
    C#CC1=C2C=CC3=C(C4=[N]5C(=Cc6ccc7n6[Fe]
    5(N23)[N]8=C1C=CC8=C7c9ccccc9)C=C4)c1ccc
    cc1    		 5-Ethynyl-10,20-diphenylporphyrin containing FE
    42364
    WYQ
    CHEMBL4557100
    ZINC000072271711    		 8 C21 H27 N5 O6 S InChI=1S/C21H27N5O6S/c1-6
    -8-15-17-18(26(5)24-15)20
    (27)23-19(22-17)14-11-13(
    9-10-16(14)31-7-2)33(29,3
    0)25-21(28)32-12(3)4/h9-1
    2H,6-8H2,1-5H3,(H,25,28)(
    H,22,23,27);
    RGTRFWTZGHUUBF-UHFFFAOYSA-N    		 O=C(OC(C)C)NS(=O)(=O)c3cc(C1=Nc2c(C(=O)N
    1)n(nc2CCC)C)c(OCC)cc3; CCCc1c2c(n(n1)C)
    C(=O)NC(=N2)c3cc(ccc3OCC)S(=O)(=O)NC(=O)
    OC(C)C; CCCc1nn(C)c2C(=O)NC(=Nc12)c3cc(c
    cc3OCC)[S](=O)(=O)NC(=O)OC(C)C    		 propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate
    42365
    WYR    		 1 C34 H46 F N5 O7 InChI=1S/C34H46FN5O7/c1-2
    0(2)16-27(31(43)38-26(18-
    24-14-15-36-30(24)42)29(4
    1)33(45)37-21(3)4)39-32(4
    4)28(17-22-10-12-25(35)13
    -11-22)40-34(46)47-19-23-
    8-6-5-7-9-23/h5-13,20-21,
    24,26-29,41H,14-19H2,1-4H
    3,(H,36,42)(H,37,45)(H,38
    ,43)(H,39,44)(H,40,46)/t2
    4-,26-,27-,28-,29+/m0/s1;
    BQVFQZWCCRSJJV-MZCDCCSRSA-N    		 Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(C
    C(C)C)C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC(C)C
    ; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC
    1=O)[C@H](C(=O)NC(C)C)O)NC(=O)[C@H](Cc2c
    cc(cc2)F)NC(=O)OCc3ccccc3; CC(C)C[C@H](N
    C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2
    )C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C
    (=O)NC(C)C; CC(C)C[CH](NC(=O)[CH](Cc1ccc
    (F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]
    3CCNC3=O)[CH](O)C(=O)NC(C)C; CC(C)CC(C(=
    O)NC(CC1CCNC1=O)C(C(=O)NC(C)C)O)NC(=O)C(
    Cc2ccc(cc2)F)NC(=O)OCc3ccccc3    		 N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide;
    GSK3487016A
    42366
    WYS
    CHEMBL261919
    ZINC000000896311    		 2 C10 H14 N O5 P S InChI=1S/C10H14NO5PS/c1-3
    -14-17(18,15-4-2)16-10-7-
    5-9(6-8-10)11(12)13/h5-8H
    ,3-4H2,1-2H3;
    LCCNCVORNKJIRZ-UHFFFAOYSA-N    		 CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O; CCO[P](
    =S)(OCC)Oc1ccc(cc1)[N](=O)=O; S=P(Oc1ccc
    (cc1)N(=O)=O)(OCC)OCC    		 parathion;
    O,O-diethyl O-(4-nitrophenyl) phosphorothioate
    42367
    WYT    		 2 C25 H29 Cl N6 O3 InChI=1S/C25H29ClN6O3/c1-
    4-23(33)28-17-6-5-7-19(14
    -17)35-24-20(26)16-27-25(
    30-24)29-21-9-8-18(15-22(
    21)34-3)32-12-10-31(2)11-
    13-32/h5-9,14-16H,4,10-13
    H2,1-3H3,(H,28,33)(H,27,2
    9,30);
    SDGJBAUIGHSMRI-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3OC)N4CCN(
    C)CC4)ncc2Cl)c1; CCC(=O)Nc1cccc(c1)Oc2c(
    cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C)Cl    		 ~{N}-[3-[5-chloranyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]propanamide
    42368
    WYU    		 1 C22 H26 N8 O S InChI=1S/C22H26N8OS/c1-13
    -12-25-8-4-10-30(13)21-26
    -9-6-15(27-21)19-28-20(31
    -29-19)22(2)7-3-5-16-17(2
    2)14(11-23)18(24)32-16/h6
    ,9,13,25H,3-5,7-8,10,12,2
    4H2,1-2H3/t13-,22-/m0/s1;
    ITTALXOYNGAVCQ-XMHCIUCPSA-N    		 C[C@H]1CNCCCN1c2nccc(n2)c3nc(on3)[C@]4(C
    CCc5c4c(c(s5)N)C#N)C; CC1CNCCCN1c2nccc(n
    2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C; C[C
    H]1CNCCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc
    5sc(N)c(C#N)c45; C[C@H]1CNCCCN1c2nccc(n2
    )c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45    		 (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
    42369
    WYV
    CHEMBL1949899    		 3 C35 H62 N7 O17 P3 S InChI=1S/C35H62N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-26(44)63-19-18-37-
    25(43)16-17-38-33(47)30(4
    6)35(2,3)21-56-62(53,54)5
    9-61(51,52)55-20-24-29(58
    -60(48,49)50)28(45)34(57-
    24)42-23-41-27-31(36)39-2
    2-40-32(27)42/h22-24,28-3
    0,34,45-46H,4-21H2,1-3H3,
    (H,37,43)(H,38,47)(H,51,5
    2)(H,53,54)(H2,36,39,40)(
    H2,48,49,50)/t24-,28-,29-
    ,30?,34-/m1/s1;
    DUAFKXOFBZQTQE-XVDJLSDJSA-N    		 CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C
    )(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)OP(=O)(O)O)O; n1c(c2c(nc1)n
    (cn2)C3C(C(C(COP(OP(OCC(C)(C)C(C(=O)NCCC
    (NCCSC(CCCCCCCCCCCCC)=O)=O)O)(=O)O)(O)=O
    )O3)OP(O)(O)=O)O)N; CCCCCCCCCCCCCC(=O)SC
    CNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[
    P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O
    )(O)=O)n2cnc3c(N)ncnc23; CCCCCCCCCCCCCC(
    =O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(
    =O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; CCCCC
    CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)
    (C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@
    H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O
    )O    		 myristoyl coenzyme A;
    ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] tetradecanethioate
    42370
    WYW
    CHEMBL1553726
    ZINC000002014879    		 1 C12 H16 N3 O3 P S InChI=1S/C12H16N3O3PS/c1-
    3-16-19(20,17-4-2)18-12-1
    3-10-15(14-12)11-8-6-5-7-
    9-11/h5-10H,3-4H2,1-2H3;
    AMFGTOFWMRQMEM-UHFFFAOYSA-N    		 CCO[P](=S)(OCC)Oc1ncn(n1)c2ccccc2; CCOP(
    =S)(OCC)Oc1ncn(n1)c1ccccc1; CCOP(=S)(OCC
    )Oc1ncn(n1)c2ccccc2    		 triazophos;
    O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate
    42371
    WYX    		 4 C21 H24 N8 O InChI=1S/C21H24N8O/c1-27-
    17-6-4-3-5-16(17)20(30)28
    (2)18-12-23-21(26-19(18)2
    7)25-14-11-24-29(13-14)15
    -7-9-22-10-8-15/h3-6,11-1
    3,15,22H,7-10H2,1-2H3,(H,
    23,25,26);
    LKOFXMLMYKWELM-UHFFFAOYSA-N    		 CN1C(=O)c2ccccc2N(C)c3nc(Nc4cnn(c4)C5CCN
    CC5)ncc13; CN1c2ccccc2C(=O)N(c3c1nc(nc3)
    Nc4cnn(c4)C5CCNCC5)C    		 5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
    42372
    WYY    		 1 C14 H18 N4 O2 InChI=1S/C14H18N4O2/c19-1
    2(20)4-3-10-2-1-7-18(8-10
    )14-11-5-6-15-13(11)16-9-
    17-14/h5-6,9-10H,1-4,7-8H
    2,(H,19,20)(H,15,16,17)/t
    10-/m0/s1;
    ADFCTPSWZLLXQI-JTQLQIEISA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)CCC(=O)O; OC
    (=O)CC[CH]1CCCN(C1)c2ncnc3[nH]ccc23; OC(
    =O)CC[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23; c1
    3c(ncnc1N2CCCC(CCC(O)=O)C2)ncc3; c1c[nH]
    c2c1c(ncn2)N3CCC[C@H](C3)CCC(=O)O    		 3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propanoic acid
    42373
    WYZ    		 2 C21 H21 N3 O7 S2 InChI=1S/C21H21N3O7S2/c22
    -32(27,28)19-8-6-16(7-9-1
    9)13-24(33(29,30)20-5-2-1
    0-23-12-20)14-17-3-1-4-18
    (11-17)31-15-21(25)26/h1-
    12H,13-15H2,(H,25,26)(H2,
    22,27,28);
    BUKOXPGUCJWGKN-UHFFFAOYSA-N    		 c1cc(cc(c1)OCC(=O)O)CN(Cc2ccc(cc2)S(=O)(
    =O)N)S(=O)(=O)c3cccnc3; c1cc(cc(c1)OCC(=
    O)O)C[N@](Cc2ccc(cc2)S(=O)(=O)N)S(=O)(=O
    )c3cccnc3; N[S](=O)(=O)c1ccc(CN(Cc2cccc(
    OCC(O)=O)c2)[S](=O)(=O)c3cccnc3)cc1    		 2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]ethanoic acid;
    2-(3-((N-(4-sulfamoylbenzyl)pyridine-3-sulfonamido)methyl)phenoxy)acetic acid
    42374
    WZ0
    CHEMBL251680
    DB11390
    ZINC000000608284    		 1 C14 H16 Cl O5 P S InChI=1S/C14H16ClO5PS/c1-
    4-17-21(22,18-5-2)20-10-6
    -7-11-9(3)13(15)14(16)19-
    12(11)8-10/h6-8H,4-5H2,1-
    3H3;
    BXNANOICGRISHX-UHFFFAOYSA-N    		 CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(=C2C)Cl
    ; CCO[P](=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2
    c1)C; CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(C
    l)=C2C    		 coumaphos;
    O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate
    42375
    WZ1    		 0 C13 H24 O10 S InChI=1S/C13H24O10S/c1-21
    -12-10(20)11(7(17)5(3-15)
    22-12)24-13-9(19)8(18)6(1
    6)4(2-14)23-13/h4-20H,2-3
    H2,1H3/t4-,5-,6-,7-,8+,9+
    ,10+,11+,12+,13-/m1/s1;
    SCFDSIKLIGFXRA-ZEEOCKJESA-N    		 CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)
    O)S[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO
    )O)O)O)O; S(C1C(O)C(OC)OC(CO)C1O)C2OC(C(
    O)C(O)C2O)CO; COC1C(C(C(C(O1)CO)O)SC2C(C
    (C(C(O2)CO)O)O)O)O; CO[CH]1O[CH](CO)[CH]
    (O)[CH](S[CH]2O[CH](CO)[CH](O)[CH](O)[CH
    ]2O)[CH]1O; CO[C@H]1O[C@H](CO)[C@@H](O)[
    C@H](S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[
    C@@H]2O)[C@@H]1O    		 methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannopyranoside;
    Methyl(alpha-D-mannopyranosyl)-(1->3)-S-alpha-D-mannopyranoside
    42376
    WZ2    		 0 C19 H34 O15 S InChI=1S/C19H34O15S/c1-30
    -17-15(29)16(35-19-14(28)
    12(26)9(23)6(3-21)34-19)1
    0(24)7(33-17)4-31-18-13(2
    7)11(25)8(22)5(2-20)32-18
    /h5-29H,2-4H2,1H3/t5-,6-,
    7-,8-,9-,10-,11+,12+,13+,
    14+,15+,16+,17+,18+,19-/m
    1/s1;
    MECMOIIFPKBROO-OINXDFOBSA-N    		 COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O
    )SC3C(C(C(C(O3)CO)O)O)O)O; CO[CH]1O[CH](
    CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH
    ](O)[CH](S[CH]3O[CH](CO)[CH](O)[CH](O)[C
    H]3O)[CH]1O; CO[C@@H]1[C@H]([C@H]([C@@H]
    ([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C
    @H](O2)CO)O)O)O)O)S[C@@H]3[C@H]([C@H]([C
    @@H]([C@H](O3)CO)O)O)O)O; CO[C@H]1O[C@H]
    (CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@
    H]2O)[C@@H](O)[C@H](S[C@H]3O[C@H](CO)[C@
    @H](O)[C@H](O)[C@@H]3O)[C@@H]1O; S(C2C(O
    )C(OC)OC(COC1OC(CO)C(O)C(O)C1O)C2O)C3OC(
    C(O)C(O)C3O)CO    		 methyl alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-3-thio-alpha-D-mannopyranoside;
    Methyl(alpha-D-mannopyranosyl)-(1->3)-S-[(alpha-D-mannopyranosyl)-(1->6)]-alpha-D-mannopyranoside
    42377
    WZ4    		 0 C33 H57 N O25 S InChI=1S/C33H57NO25S/c1-8
    (38)34-14-20(44)15(39)9(3
    -35)53-29(14)59-28-23(47)
    17(41)10(4-36)54-32(28)58
    -27-19(43)12(55-30(51-2)2
    6(27)50)6-52-31-24(48)21(
    45)18(42)13(56-31)7-60-33
    -25(49)22(46)16(40)11(5-3
    7)57-33/h9-33,35-37,39-50
    H,3-7H2,1-2H3,(H,34,38)/t
    9-,10-,11-,12-,13-,14-,15
    -,16-,17-,18-,19-,20-,21+
    ,22+,23+,24+,25+,26+,27+,
    28+,29+,30-,31+,32-,33-/m
    1/s1;
    ROKHVBHTOKKHED-VJVCVSGKSA-N    		 CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CS[C@H]3O
    [C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H
    ](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@
    H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C
    @@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC
    (C)=O)[C@@H]1O; CC(=O)NC1C(C(C(OC1OC2C(C
    (C(OC2OC3C(C(OC(C3O)OC)COC4C(C(C(C(O4)CS
    C5C(C(C(C(O5)CO)O)O)O)O)O)O)O)CO)O)O)CO)
    O)O; CO[CH]1O[CH](CO[CH]2O[CH](CS[CH]3O[
    CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](
    O)[CH]2O)[CH](O)[CH](O[CH]4O[CH](CO)[CH]
    (O)[CH](O)[CH]4O[CH]5O[CH](CO)[CH](O)[CH
    ](O)[CH]5NC(C)=O)[CH]1O; O=C(NC5C(O)C(O)
    C(OC5OC4C(O)C(O)C(OC4OC1C(O)C(OC(OC)C1O)
    COC3OC(CSC2OC(C(O)C(O)C2O)CO)C(O)C(O)C3O
    )CO)CO)C; CC(=O)N[C@@H]1[C@H]([C@@H]([C@
    H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@
    @H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@H]3O)O
    C)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C
    S[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O
    )O)O)O)O)O)O)CO)O)O)CO)O)O    		 methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)-6-thio -alpha-D-mannopyranosyl-(1->6)]-beta-D-mannopyranoside;
    Methyl(2-deoxy-2-acetamido-beta-D-glucopyranosyl)-(1->2)-ALPHA-D-MANNOPYRANOSYL-(1->3)-[ALPHA-D-MANNOPYRANOSYL-(1->6)-6 -THIO-ALPHA-D-MANNOPYRANOSYL-(1->6)]-BETA-D-MANNOPYRANOSIDE
    42378
    WZ6
    CHEMBL4777069    		 5 C27 H31 F3 N2 O4 InChI=1S/C27H31F3N2O4/c1-
    6-35-11-12-36-22-15-18-17
    (25(2,3)9-10-26(18,4)5)14
    -21(22)32-20-8-7-16(23(33
    )34)13-19(20)31-24(32)27(
    28,29)30/h7-8,13-15H,6,9-
    12H2,1-5H3,(H,33,34);
    FKCNXNPZSKIRIX-UHFFFAOYSA-N    		 CCOCCOc1cc2c(cc1n3c4ccc(cc4nc3C(F)(F)F)C
    (O)=O)C(C)(C)CCC2(C)C; CCOCCOc1cc2c(cc1n
    3c4ccc(cc4nc3C(F)(F)F)C(=O)O)C(CCC2(C)C)
    (C)C    		 1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
    42379
    WZ7
    ZINC000095413916    		 2 C11 H13 N3 O InChI=1S/C11H13N3O/c12-11
    (15)8-5-6-13-10(7-8)14-9-
    3-1-2-4-9/h1-2,5-7,9H,3-4
    H2,(H2,12,15)(H,13,14);
    NDEZMUYBKJXUGJ-UHFFFAOYSA-N    		 c1cnc(cc1C(=O)N)NC2CC=CC2; c2cnc(NC1CC=C
    C1)cc2C(=O)N; NC(=O)c1ccnc(NC2CC=CC2)c1    		 2-[(cyclopent-3-en-1-yl)amino]pyridine-4-carboxamide
    42380
    WZ8
    ZINC000206084185    		 2 C23 H28 N8 O InChI=1S/C23H28N8O/c1-16(
    2)19-15-27-31-21(19)28-23
    (32-18-8-5-10-24-14-18)29
    -22(31)25-13-17-7-3-4-9-2
    0(17)30-12-6-11-26-30/h3-
    4,6-7,9,11-12,15-16,18,24
    H,5,8,10,13-14H2,1-2H3,(H
    ,25,28,29)/t18-/m1/s1;
    LSGRZENCFIIHNV-GOSISDBHSA-N    		 CC(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)O[C
    @@H]5CCCNC5; CC(C)c1cnn2c(NCc3ccccc3n4cc
    cn4)nc(O[CH]5CCCNC5)nc12; CC(C)c1cnn2c(N
    Cc3ccccc3n4cccn4)nc(O[C@@H]5CCCNC5)nc12;
    CC(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)OC
    5CCCNC5    		 2-[(3R)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
    42381
    WZ9    		 1 C14 H13 N3 O InChI=1S/C14H13N3O/c15-11
    -7-4-8-12-13(11)16-14(18)
    17(12)9-10-5-2-1-3-6-10/h
    1-8H,9,15H2,(H,16,18);
    RSMYBWVNPVYYCQ-UHFFFAOYSA-N    		 Nc1cccc2N(Cc3ccccc3)C(=O)Nc12; c1ccc(cc1
    )CN2c3cccc(c3NC2=O)N    		 7-azanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
    42382
    WZA
    CHEMBL190628
    ZINC000003975452    		 1 C19 H27 N O5 S InChI=1S/C19H27NO5S/c1-19
    -8-7-12-13(15(19)5-6-18(1
    9)21)4-3-11-9-17(25-26(20
    ,22)23)16(24-2)10-14(11)1
    2/h9-10,12-13,15,18,21H,3
    -8H2,1-2H3,(H2,20,22,23)/
    t12-,13+,15-,18-,19-/m0/s
    1;
    RWIXFHUXVURZCZ-SSTWWWIQSA-N    		 CC12CCC3c4cc(c(cc4CCC3C1CCC2O)OS(=O)(=O)
    N)OC; C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3
    [C@@H]1CC[C@@H]2O)OS(=O)(=O)N)OC; COc1cc
    2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]
    3CCc2cc1O[S](N)(=O)=O; COc1cc2[CH]3CC[C]
    4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O[S](N)(=O
    )=O; O=S(=O)(Oc1cc4c(cc1OC)C3CCC2(C(CCC2
    O)C3CC4)C)N    		 (9BETA,14BETA,17BETA)-17-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-3-YL SULFAMATE
    42383
    WZB
    CHEMBL425287
    ZINC000013488120    		 2 C20 H30 N2 O6 S2 InChI=1S/C20H30N2O6S2/c1-
    3-12-10-16-13(11-18(12)27
    -29(21,23)24)4-5-15-14(16
    )8-9-20(2)17(15)6-7-19(20
    )28-30(22,25)26/h10-11,14
    -15,17,19H,3-9H2,1-2H3,(H
    2,21,23,24)(H2,22,25,26)/
    t14-,15+,17-,19-,20-/m0/s
    1;
    LDOGEZTUWBORPG-SSGANFLRSA-N    		 CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC
    4OS(=O)(=O)N)C; CCc1cc2[C@H]3CC[C@]4(C)[
    C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O
    )O[S](N)(=O)=O; O=S(=O)(Oc1cc4c(cc1CC)C3
    CCC2(C(CCC2OS(=O)(=O)N)C3CC4)C)N; CCc1cc
    2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2CC[C@]
    4([C@H]3CC[C@@H]4OS(=O)(=O)N)C; CCc1cc2[
    CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O[S
    ](N)(=O)=O)O[S](N)(=O)=O    		 (9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL DISULFAMATE;
    2-ETHYLESTRADIOL 3,17-O,O-BIS-SULFAMATE
    42384
    WZC
    CHEMBL374721
    ZINC000029133617    		 2 C19 H27 N O5 S InChI=1S/C19H27NO5S/c1-19
    -8-7-12-13(15(19)5-6-18(1
    9)25-26(20,22)23)4-3-11-9
    -16(21)17(24-2)10-14(11)1
    2/h9-10,12-13,15,18,21H,3
    -8H2,1-2H3,(H2,20,22,23)/
    t12-,13+,15-,18-,19-/m0/s
    1;
    AOEHUXLJSHGXHN-SSTWWWIQSA-N    		 COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@
    @H]3CCc2cc1O)O[S](N)(=O)=O; COc1cc2[CH]3
    CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O)O[S](
    N)(=O)=O; C[C@]12CC[C@@H]3c4cc(c(cc4CC[C
    @H]3[C@@H]1CC[C@@H]2OS(=O)(=O)N)O)OC; CC
    12CCC3c4cc(c(cc4CCC3C1CCC2OS(=O)(=O)N)O)
    OC; O=S(=O)(OC4CCC3C2C(c1cc(OC)c(O)cc1CC
    2)CCC34C)N    		 (13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL SULFAMATE;
    2-METHOXYESTRADIOL 17-O-SULFAMATE
    42385
    WZD
    CHEMBL5191268
    ZINC000000513005    		 4 C12 H11 N3 O InChI=1S/C12H11N3O/c1-2-6
    -11-10(5-1)14-12(15-11)13
    -8-9-4-3-7-16-9/h1-7H,8H2
    ,(H2,13,14,15);
    VVXTVMPZTWGDLF-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)NCc3ccco3; C(Nc1[nH]
    c2ccccc2n1)c3occc3; c1cccc2c1nc(n2)NCc3c
    cco3    		 N-[(furan-2-yl)methyl]-1H-benzimidazol-2-amine
    42386
    WZF    		 2 C16 H15 N3 O InChI=1S/C16H15N3O/c17-16
    -18-11-13-6-7-14(10-15(13
    )19-16)20-9-8-12-4-2-1-3-
    5-12/h1-7,10-11H,8-9H2,(H
    2,17,18,19);
    OERLCDQFGMSRQW-UHFFFAOYSA-N    		 Nc1ncc2ccc(OCCc3ccccc3)cc2n1; c1ccc(cc1)
    CCOc2ccc3cnc(nc3c2)N    		 7-(2-phenylethoxy)quinazolin-2-amine
    42387
    WZG    		 2 C22 H38 N7 O16 P3 S InChI=1S/C22H38N7O16P3S/c
    1-22(2,17(32)20(33)25-5-4
    -13(30)24-6-7-49-3)9-42-4
    8(39,40)45-47(37,38)41-8-
    12-16(44-46(34,35)36)15(3
    1)21(43-12)29-11-28-14-18
    (23)26-10-27-19(14)29/h10
    -12,15-17,21,31-32H,4-9H2
    ,1-3H3,(H,24,30)(H,25,33)
    (H,37,38)(H,39,40)(H2,23,
    26,27)(H2,34,35,36)/t12-,
    15-,16-,17+,21-/m1/s1;
    NYNSZKVCAZNSEH-GORZOVPNSA-N    		 CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; n2c
    nc1n(cnc1c2N)C3C(C(C(O3)COP(O)(=O)OP(O)(
    =O)OCC(C)(C)C(O)C(=O)NCCC(NCCSC)=O)OP(O)
    (=O)O)O; CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C
    )CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH
    ](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23;
    CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC)O; 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)NCCSC)O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(methylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl dihydrogen diphosphate (non-preferred name)
    42388
    WZH    		 2 C20 H17 N5 O4 S2 InChI=1S/C20H17N5O4S2/c1-
    12-2-4-13(5-3-12)18-16(10
    -21)19(27)25-20(24-18)30-
    11-17(26)23-14-6-8-15(9-7
    -14)31(22,28)29/h2-9H,11H
    2,1H3,(H,23,26)(H2,22,28,
    29)(H,24,25,27);
    AIBZOXIWLFUJES-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2c(c(nc(n2)SCC(=O)Nc3ccc(cc3
    )S(=O)(=O)N)O)C#N; Cc1ccc(cc1)c2nc(SCC(=
    O)Nc3ccc(cc3)[S](N)(=O)=O)nc(O)c2C#N    		 2-[5-cyano-4-(4-methylphenyl)-6-oxidanyl-pyrimidin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)ethanamide;
    2-((5-cyano-4-hydroxy-6-(p-tolyl)pyrimidin-2-yl)thio)-N-(4-sulfamoylphenyl)acetamide
    42389
    WZJ
    ZINC000000163149    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-4-5(
    2)6(8-3)7(9)10/h5-6,8H,4H
    2,1-3H3,(H,9,10)/t5-,6+/m
    1/s1;
    KSPIYJQBLVDRRI-RITPCOANSA-N    		 CC[CH](C)[CH](NC)C(O)=O; N(C)C(C(=O)O)C(
    C)CC; CCC(C)C(C(=O)O)NC; CC[C@@H](C)[C@H
    ](NC)C(O)=O; CC[C@@H](C)[C@@H](C(=O)O)NC    		 N-methyl-L-alloisoleucine
    42390
    WZK    		 2 C24 H22 Cl N3 O2 S InChI=1S/C24H22ClN3O2S/c1
    -27(2)19-6-8-20(9-7-19)28
    (14-21-11-18(25)15-31-21)
    23(30)10-17-13-26-12-16-4
    -3-5-22(29)24(16)17/h3-9,
    11-13,15,29H,10,14H2,1-2H
    3;
    MFBXSZVUWIECDS-UHFFFAOYSA-N    		 Clc1cc(CN(C(=O)Cc2cncc3cccc(O)c32)c2ccc(
    cc2)N(C)C)sc1; CN(C)c1ccc(cc1)N(Cc2cc(cs
    2)Cl)C(=O)Cc3cncc4c3c(ccc4)O; CN(C)c1ccc
    (cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4cccc(O)
    c34    		 N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(5-hydroxyisoquinolin-4-yl)acetamide
    42391
    WZL    		 1 C14 H11 Br N2 O InChI=1S/C14H11BrN2O/c15-
    11-7-4-8-12-13(11)16-14(1
    8)17(12)9-10-5-2-1-3-6-10
    /h1-8H,9H2,(H,16,18);
    DXQIMXWTZLDPOP-UHFFFAOYSA-N    		 c1ccc(cc1)CN2c3cccc(c3NC2=O)Br; Brc1cccc
    2N(Cc3ccccc3)C(=O)Nc12    		 7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one
    42392
    WZM
    CHEMBL3468572
    ZINC000095408844    		 1 C10 H14 N4 O InChI=1S/C10H14N4O/c1-14(
    7-3-2-4-7)9-6-5-8(10(11)1
    5)12-13-9/h5-7H,2-4H2,1H3
    ,(H2,11,15);
    ASDJKAINAVUHGV-UHFFFAOYSA-N    		 CN(C1CCC1)c2ccc(nn2)C(N)=O; CN(c1ccc(nn1
    )C(=O)N)C2CCC2; c1(ccc(nn1)N(C)C2CCC2)C(
    =O)N    		 6-[cyclobutyl(methyl)amino]pyridazine-3-carboxamide
    42393
    WZN    		 2 C54 H47 Ir N7 O3 InChI=1S/C24H27N5O3.2C15H
    10N.Ir/c1-24(2,3)32-23(31
    )29-21(14-17-9-12-25-13-1
    0-17)22(30)28-16-18-7-8-2
    0(27-15-18)19-6-4-5-11-26
    -19;2*1-2-6-12(7-3-1)15-1
    1-10-13-8-4-5-9-14(13)16-
    15;/h4-13,15,21H,14,16H2,
    1-3H3,(H,28,30)(H,29,31);
    2*1-6,8-11H;/q;;;+1/t21-;
    ;;/m0.../s1;
    BRIRMWJPBLCYOR-YDULTXHLSA-N    		 CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)NCc1ccc2
    c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)
    (c3ccccc3c3ccc5ccccc5n34)n2c1; CC(C)(C)O
    C(=O)N[C@@H](Cc1ccncc1)C(=O)NCC2=C[N]3=C
    (C=C2)C4=CC=CC=[N]4[Ir+]356(c7ccccc7C8=[
    N]5c9ccccc9C=C8)c1ccccc1C1=CC=C2C=CC=CC2
    =[N]61; CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)
    NCC2=C[N]3=C(C=C2)C4=CC=CC=[N]4[Ir+]356(
    c7ccccc7C8=[N]5c9ccccc9C=C8)c1ccccc1C1=C
    C=C2C=CC=CC2=[N]61; CC(C)(C)OC(=O)N[C@@H
    ](Cc1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[I
    r+](c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc
    9ccccc9n8; CC(C)(C)OC(=O)N[CH](Cc1ccncc1
    )C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc
    4c5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8    		 {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    42394
    WZO    		 11 C12 H21 N5 O13 P3 S InChI=1S/C12H20N5O13P3S/c
    1-16-4-17(9-6(16)10(19)15
    -12(13)14-9)11-8(26-2)7(1
    8)5(28-11)3-27-32(23,24)3
    0-33(25,34)29-31(20,21)22
    /h4-5,7-8,11,18H,3H2,1-2H
    3,(H6-,13,14,15,19,20,21,
    22,23,24,25,34)/p+1/t5-,7
    -,8-,11-,33-/m1/s1;
    NSORGZXNYGWJBQ-ZRDSBRMSSA-O    		 CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](S)(=
    O)O[P](O)(O)=O)O[CH]1n2c[n+](C)c3C(=O)NC
    (=Nc23)N; CO[C@@H]1[C@H](O)[C@@H](CO[P](
    O)(=O)O[P@@](S)(=O)O[P](O)(O)=O)O[C@H]1n
    2c[n+](C)c3C(=O)NC(=Nc23)N; C[n+]1cn(c2c
    1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=
    O)(OP(=O)(O)O)S)O)OC; C[n+]1cn(c2c1C(=O)
    NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(O)O[P@@](=O)(OP(=O)(O)O)S)O)OC    		 [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(sulfanyl)phosphoryl] hydrogen phosphate
    42395
    WZP
    ZINC000065539364    		 2 C11 H22 N2 O InChI=1S/C11H22N2O/c1-9(2
    )11(14)13-7-5-12(6-8-13)1
    0(3)4/h9-10H,5-8H2,1-4H3;
    PVZWQFPZWARZQU-UHFFFAOYSA-N    		 C1CN(C(C(C)C)=O)CCN1C(C)C; CC(C)N1CCN(CC
    1)C(=O)C(C)C; CC(C)C(=O)N1CCN(CC1)C(C)C    		 2-methyl-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
    42396
    WZQ    		 4 C21 H31 N5 O3 S InChI=1S/C21H31N5O3S/c27-
    19(6-2-1-5-18-20-16(13-30
    -18)25-21(28)26-20)23-8-7
    -22-11-15-10-14-4-3-9-29-
    17(14)12-24-15/h10,12,16,
    18,20,22H,1-9,11,13H2,(H,
    23,27)(H2,25,26,28)/t16-,
    18-,20-/m0/s1;
    MHAGGLFGLHLTFP-QRFRQXIXSA-N    		 c1c2c(cnc1CNCCNC(=O)CCCC[C@H]3[C@@H]4[C@
    H](CS3)NC(=O)N4)OCCC2; O=C(CCCC[CH]1SC[C
    H]2NC(=O)N[CH]12)NCCNCc3cc4CCCOc4cn3; c1
    c2c(cnc1CNCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4
    )OCCC2; O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[
    C@H]12)NCCNCc3cc4CCCOc4cn3    		 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)ethyl]pentanamide
    42397
    WZR    		 1 C15 H13 N O2 InChI=1S/C15H13NO2/c17-11
    -6-7-12-13(10-4-2-1-3-5-1
    0)9-15(18)16-14(12)8-11/h
    1-8,13,17H,9H2,(H,16,18)/
    t13-/m1/s1;
    QBMKHRHNYHHUAR-CYBMUJFWSA-N    		 c1ccc(cc1)C2CC(=O)Nc3c2ccc(c3)O; Oc1ccc2
    [C@H](CC(=O)Nc2c1)c3ccccc3; c1ccc(cc1)[C
    @H]2CC(=O)Nc3c2ccc(c3)O; Oc1ccc2[CH](CC(
    =O)Nc2c1)c3ccccc3    		 (4~{R})-7-oxidanyl-4-phenyl-3,4-dihydro-1~{H}-quinolin-2-one
    42398
    WZS    		 1 C15 H22 N2 O InChI=1S/C15H22N2O/c1-13(
    18)17-11-8-15(9-12-17)16-
    10-7-14-5-3-2-4-6-14/h2-6
    ,15-16H,7-12H2,1H3;
    UKFIGIFDDSVHCR-UHFFFAOYSA-N    		 c2c(CCNC1CCN(C(C)=O)CC1)cccc2; CC(=O)N1C
    CC(CC1)NCCc2ccccc2    		 1-{4-[(2-phenylethyl)amino]piperidin-1-yl}ethan-1-one
    42399
    WZT
    ZINC000002391325    		 2 C7 H9 O4 P InChI=1S/C7H9O4P/c8-12(9,
    10)11-6-7-4-2-1-3-5-7/h1-
    5H,6H2,(H2,8,9,10);
    YTFJQDNGSQJFNA-UHFFFAOYSA-N    		 O[P](O)(=O)OCc1ccccc1; c1ccc(cc1)COP(=O)
    (O)O    		 (phenylmethyl) dihydrogen phosphate
    42400
    WZU
    CHEMBL5287682    		 1 C18 H22 N6 O3 InChI=1S/C18H22N6O3/c25-1
    7-13-3-1-4-15(21-13)22-16
    -10-14(23-24-16)11-5-6-12
    (9-11)27-18(26)20-8-2-7-1
    9-17/h1,3-4,10-12H,2,5-9H
    2,(H,19,25)(H,20,26)(H2,2
    1,22,23,24)/t11-,12+/m0/s
    1;
    PAUCLFRVLMCKBQ-NWDGAFQWSA-N    		 O=C1NCCCNC(=O)OC2CC(CC2)c2cc(n[NH]2)Nc2c
    ccc1n2; c1cc2nc(c1)Nc3cc([nH]n3)C4CCC(C4
    )OC(=O)NCCCNC2=O; O=C1NCCCNC(=O)c2cccc(N
    c3cc([nH]n3)[CH]4CC[CH](C4)O1)n2; O=C1NC
    CCNC(=O)c2cccc(Nc3cc([nH]n3)[C@H]4CC[C@H
    ](C4)O1)n2; c1cc2nc(c1)Nc3cc([nH]n3)[C@H
    ]4CC[C@H](C4)OC(=O)NCCCNC2=O    		 (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione
    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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