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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
    37401
    SWL    		 2 C19 H23 N5 O S3 InChI=1S/C19H23N5OS3/c1-4
    -5-8-28(25)19-16(20)15-12
    (14-10-22-11(2)24(14)3)9-
    13(23-18(15)27-19)17-21-6
    -7-26-17/h6-7,9-10,25,28H
    ,4-5,8,20H2,1-3H3;
    UNHFBUMWCMKPAQ-UHFFFAOYSA-N    		 CCCC[SH](O)c1sc2nc(cc(c3cnc(C)n3C)c2c1N)
    c4sccn4; CCCC[S@H](c1c(c2c(cc(nc2s1)c3nc
    cs3)c4cnc(n4C)C)N)O; CCCCS(c1c(c2c(cc(nc
    2s1)c3nccs3)c4cnc(n4C)C)N)O; Cc1ncc(n1C)
    c2c4c(nc(c2)c3nccs3)sc(c4N)S(O)CCCC    		 2-[butyl(oxidanyl)-$l^{3}-sulfanyl]-4-(2,3-dimethylimidazol-4-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
    37402
    SWM    		 2 C9 H5 Br F2 N4 O S InChI=1S/C9H5BrF2N4OS/c10
    -9(11,12)7(17)14-8-16-15-
    6(18-8)5-1-3-13-4-2-5/h1-
    4H,(H,14,16,17);
    QJBZKGIEISLBPK-UHFFFAOYSA-N    		 c1cnccc1c2nnc(s2)NC(=O)C(F)(F)Br; FC(F)(
    Br)C(=O)Nc1sc(nn1)c2ccncc2    		 2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide
    37403
    SWN
    CHEMBL4784342    		 1 C22 H23 N5 InChI=1S/C22H23N5/c1-2-4-
    16(5-3-1)10-18-13-25-22-2
    1(18)11-17(12-24-22)19-14
    -26-27(15-19)20-6-8-23-9-
    7-20/h1-5,11-15,20,23H,6-
    10H2,(H,24,25);
    UVTQCOUVBMODTI-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2c[nH]c3c2cc(cn3)c4cnn(c4)C5
    CCNCC5; C1CC(CCN1)n2cc(cn2)c3cnc4[nH]cc(
    Cc5ccccc5)c4c3    		 3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
    37404
    SWO
    CHEMBL3828298
    ZINC000653838508    		 1 C14 H23 N O2 InChI=1S/C14H23NO2/c1-2-3
    -4-5-6-7-8-9-12-10-13(16)
    11-14(17)15-12/h10-11H,2-
    9H2,1H3,(H2,15,16,17);
    JCINCSYDDSRQQC-UHFFFAOYSA-N    		 CCCCCCCCCc1cc(cc(n1)O)O; CCCCCCCCCc1cc(O
    )cc(O)n1    		 6-nonylpyridine-2,4-diol
    37405
    SWP
    CHEMBL4638245    		 1 C31 H29 Cl F2 N4 O4 InChI=1S/C31H29ClF2N4O4/c
    1-17-4-3-5-26(38-13-11-19
    (15-27(38)39)28-23(33)9-8
    -22(32)29(28)34)25-14-18(
    10-12-35-25)21-7-6-20(36-
    31(41)42-2)16-24(21)37-30
    (17)40/h6-10,12,14-17,26H
    ,3-5,11,13H2,1-2H3,(H,36,
    41)(H,37,40)/t17-,26+/m1/
    s1;
    AXXYATYQRMPQSN-QUGAMOGWSA-N    		 CC1CCCC(c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)
    OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F; C[C@@H
    ]1CCC[C@@H](c2cc(ccn2)-c3ccc(cc3NC1=O)NC
    (=O)OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F; CO
    C(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](N3CCC
    (=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1; C
    OC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](N3
    CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1    		 methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2h)-pyridinyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0~2,7~]nonadeca- 1(19),2,4,6,15,17-hexaen-5-yl)carbamate
    37406
    SWQ
    CHEMBL5092063    		 1 C12 H10 N4 O S2 InChI=1S/C12H10N4OS2/c1-1
    8-8-3-2-4-9(7-8)19-11-6-5
    -10-13-14-12(17)16(10)15-
    11/h2-7H,1H3,(H,14,17);
    VATRPVZFYDKZHK-UHFFFAOYSA-N    		 CSc1cccc(c1)SC2=NN3C(=NNC3=O)C=C2; CSc1c
    ccc(SC2=NN3C(=O)NN=C3C=C2)c1    		 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
    37407
    SWR    		 1 C27 H26 Cl2 N7 O7 InChI=1S/C27H25Cl2N7O7/c1
    -27(2)24(35(40)25(38)31-1
    9-9-5-17(28)6-10-19)34(20
    -11-7-18(29)8-12-20)26(39
    )33(27)16-22(37)32-30-15-
    3-4-21-13-14-23(43-21)36(
    41)42/h3-15,24,40-41H,16H
    2,1-2H3,(H-,31,32,37,38)/
    q-1/p+1/b4-3+,30-15+/t24-
    /m1/s1;
    MCXSFHLHYGDFQA-OPHXOCFESA-O    		 CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(C(
    =O)N1CC(=O)N\N=C\C=C\c3oc(cc3)[N+]([OH-]
    )=O)c4ccc(Cl)cc4; CC1([C@H](N(C(=O)N1CC(
    =O)N/N=C/C=C/c2ccc(o2)[N+](=O)[OH-])c3cc
    c(cc3)Cl)N(C(=O)Nc4ccc(cc4)Cl)O)C; CC1(C
    (N(C(=O)N1CC(=O)NN=CC=Cc2ccc(o2)[N+](=O)
    [OH-])c3ccc(cc3)Cl)N(C(=O)Nc4ccc(cc4)Cl)
    O)C; O=N(=O)c1ccc(/C=C/C=N/NC(=O)CN2C(=O
    )N(c3ccc(Cl)cc3)C(N(O)C(=O)Nc3ccc(Cl)cc3
    )C2(C)C)o1; CC1(C)[CH](N(O)C(=O)Nc2ccc(C
    l)cc2)N(C(=O)N1CC(=O)NN=CC=Cc3oc(cc3)[N+
    ]([OH-])=O)c4ccc(Cl)cc4    		 N'-(4-chlorophenyl)-N-[(4R)-3-(4-chlorophenyl)-5,5-dimethyl-1-(2-{(2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazinyl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-N-hydroxyurea;
    Eeyarestatin I
    37408
    SWS
    CHEMBL5279860    		 2 C21 H28 N4 O2 InChI=1S/C21H28N4O2/c1-21
    (2,27)16-4-6-17(7-5-16)24
    -20(26)15-10-14-12-23-19(
    25-8-3-9-25)11-18(14)22-1
    3-15/h10-13,16-17,27H,3-9
    H2,1-2H3,(H,24,26)/t16-,1
    7-;
    YBOJDFGHCNHNOW-QAQDUYKDSA-N    		 CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3c
    c(ncc3c2)N4CCC4; CC(C)(O)[CH]1CC[CH](CC1
    )NC(=O)c2cnc3cc(ncc3c2)N4CCC4; CC(C)(C1C
    CC(CC1)NC(=O)c2cc3cnc(cc3nc2)N4CCC4)O    		 7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide
    37409
    SWT
    CHEMBL5079507
    ZINC000033268218    		 1 C12 H10 N4 O S InChI=1S/C12H10N4OS/c1-8-
    2-4-9(5-3-8)18-11-7-6-10-
    13-14-12(17)16(10)15-11/h
    2-7H,1H3,(H,14,17);
    SVJSYMYGSKESLF-UHFFFAOYSA-N    		 Cc1ccc(cc1)SC2=NN3C(=NNC3=O)C=C2; Cc1ccc
    (SC2=NN3C(=O)NN=C3C=C2)cc1    		 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
    37410
    SWU
    CHEMBL198913
    ZINC000028530624    		 1 C11 H11 N O4 S InChI=1S/C11H11NO4S/c1-7-
    4-11(13)16-10-5-8(2-3-9(7
    )10)6-17(12,14)15/h2-5H,6
    H2,1H3,(H2,12,14,15);
    PZDPLSMUAUPDIS-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2cc(C[S](N)(=O)=O)ccc12; CC1
    =CC(=O)Oc2c1ccc(c2)CS(=O)(=O)N    		 (4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
    37411
    SWV    		 1 C17 H13 F N4 O3 S InChI=1S/C17H13FN4O3S/c18
    -14-6-1-2-7-15(14)22-26(2
    4,25)13-5-3-4-12(10-13)21
    -17(23)16-11-19-8-9-20-16
    /h1-11,22H,(H,21,23);
    ZTFLDPSGNNRWPL-UHFFFAOYSA-N    		 Fc1ccccc1N[S](=O)(=O)c2cccc(NC(=O)c3cncc
    n3)c2; c1ccc(c(c1)NS(=O)(=O)c2cccc(c2)NC
    (=O)c3cnccn3)F    		 ~{N}-[3-[(2-fluorophenyl)sulfamoyl]phenyl]pyrazine-2-carboxamide
    37412
    SWW
    ZINC000006753336    		 0 C5 H11 N O3 S InChI=1S/C5H11NO3S/c6-4(5
    (8)9)3-10-2-1-7/h4,7H,1-3
    ,6H2,(H,8,9)/t4-/m1/s1;
    MWFRVMDVLYIXJF-SCSAIBSYSA-N    		 N[CH](CSCCO)C(O)=O; C(CSCC(C(=O)O)N)O; N
    [C@H](CSCCO)C(O)=O; C(CSC[C@H](C(=O)O)N)
    O    		 (2~{S})-2-azanyl-3-(2-hydroxyethylsulfanyl)propanoic acid;
    S-(2-hydroxyethyl)-D-cysteine
    37413
    SWX
    ZINC000004271670    		 0 C11 H10 N2 O InChI=1S/C11H10N2O/c14-7-
    9-1-3-10(4-2-9)11-5-12-8-
    13-6-11/h1-6,8,14H,7H2;
    QPOIDCHBWLGFGU-UHFFFAOYSA-N    		 c1cc(ccc1CO)c2cncnc2; OCc1ccc(cc1)c2cncn
    c2    		 (4-pyrimidin-5-ylphenyl)methanol
    37414
    SWY
    CHEMBL4303453
    ZINC000016474687    		 2 C29 H23 N5 O3 S InChI=1S/C29H23N5O3S/c1-3
    7-22-11-9-21(10-12-22)34-
    26(20-13-15-30-16-14-20)3
    1-32-29(34)38-18-4-17-33-
    27(35)23-7-2-5-19-6-3-8-2
    4(25(19)23)28(33)36/h2-3,
    5-16H,4,17-18H2,1H3;
    RNUXIZKXJOGYQP-UHFFFAOYSA-N    		 COc1ccc(cc1)n2c(SCCCN3C(=O)c4cccc5cccc(C
    3=O)c45)nnc2c6ccncc6; O=C2c1c6c(ccc1)ccc
    c6C(=O)N2CCCSc5nnc(c3ccncc3)n5c4ccc(OC)c
    c4; COc1ccc(cc1)n2c(nnc2SCCCN3C(=O)c4ccc
    c5c4c(ccc5)C3=O)c6ccncc6    		 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione;
    WIKI4
    37415
    SX    		 0 O S InChI=1S/OS/c1-2;
    XTQHKBHJIVJGKJ-UHFFFAOYSA-N    		 O=S SULFUR OXIDE
    37416
    SX0
    CHEMBL2349526
    ZINC000095604133    		 1 C15 H20 Br N5 O5 S InChI=1S/C15H20BrN5O5S/c1
    6-6-3-21(13-9(6)12(18)19-
    5-20-13)14-11(23)10(22)8(
    26-14)4-27-2-1-7(17)15(24
    )25/h3,5,7-8,10-11,14,22-
    23H,1-2,4,17H2,(H,24,25)(
    H2,18,19,20)/t7-,8+,10+,1
    1+,14+/m0/s1;
    DIULHULFPSIBAK-TWBCTODHSA-N    		 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2cc(Br)c3c(N)ncnc23)C(O)=O; c1c(c2c(n
    cnc2n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N)Br
    ; N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2c
    c(Br)c3c(N)ncnc23)C(O)=O; O=C(O)C(N)CCSC
    C3OC(n2cc(Br)c1c(ncnc12)N)C(O)C3O; c1c(c
    2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C
    SCC[C@@H](C(=O)O)N)O)O)N)Br    		 (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)
    37417
    SX1
    CHEMBL1236103
    ZINC000000152502    		 1 C7 H6 Br N O2 InChI=1S/C7H6BrNO2/c8-4-1
    -2-6(9)5(3-4)7(10)11/h1-3
    H,9H2,(H,10,11);
    CUKXRHLWPSBCTI-UHFFFAOYSA-N    		 Brc1cc(C(=O)O)c(N)cc1; c1cc(c(cc1Br)C(=O
    )O)N; Nc1ccc(Br)cc1C(O)=O    		 2-amino-5-bromobenzoic acid
    37418
    SX2
    CHEMBL1236104
    DB08578
    ZINC000000187925    		 4 C9 H9 Br N2 O3 InChI=1S/C9H9BrN2O3/c10-6
    -1-2-7(11-5-6)12-8(13)3-4
    -9(14)15/h1-2,5H,3-4H2,(H
    ,14,15)(H,11,12,13);
    XFYYQDHEDOXWGA-UHFFFAOYSA-N    		 c1cc(ncc1Br)NC(=O)CCC(=O)O; OC(=O)CCC(=O
    )Nc1ccc(Br)cn1; O=C(Nc1ncc(Br)cc1)CCC(=O
    )O    		 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid
    37419
    SX3
    CHEMBL402626
    DB08579    		 2 C14 H19 Br N2 O InChI=1S/C14H19BrN2O/c1-9
    -5-10(2)8-17(7-9)14(18)12
    -6-11(15)3-4-13(12)16/h3-
    4,6,9-10H,5,7-8,16H2,1-2H
    3/t9-,10+;
    IUPOWBZLJSPZFT-AOOOYVTPSA-N    		 O=C(c1cc(Br)ccc1N)N2CC(CC(C)C2)C; CC1CC(
    CN(C1)C(=O)c2cc(ccc2N)Br)C; C[C@@H]1C[C@
    @H](CN(C1)C(=O)c2cc(ccc2N)Br)C; C[CH]1C[
    CH](C)CN(C1)C(=O)c2cc(Br)ccc2N; C[C@@H]1
    C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2N    		 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
    37420
    SX4
    DB08580
    ZINC000024978144    		 2 C18 H18 Br Cl N2 O InChI=1S/C18H18BrClN2O/c1
    9-13-7-8-17(21)15(11-13)1
    8(23)22-9-3-5-14(22)10-12
    -4-1-2-6-16(12)20/h1-2,4,
    6-8,11,14H,3,5,9-10,21H2/
    t14-/m1/s1;
    JEGGWFHNKPRKTO-CQSZACIVSA-N    		 c1ccc(c(c1)CC2CCCN2C(=O)c3cc(ccc3N)Br)Cl
    ; O=C(c1cc(Br)ccc1N)N2CCCC2Cc3ccccc3Cl;
    c1ccc(c(c1)C[C@H]2CCCN2C(=O)c3cc(ccc3N)B
    r)Cl; Nc1ccc(Br)cc1C(=O)N2CCC[CH]2Cc3ccc
    cc3Cl; Nc1ccc(Br)cc1C(=O)N2CCC[C@@H]2Cc3
    ccccc3Cl    		 4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline
    37421
    SX5
    CHEMBL256528
    DB08581
    ZINC000024978147    		 2 C18 H23 Br N2 O4 InChI=1S/C18H23BrN2O4/c1-
    11-7-12(2)10-21(9-11)18(2
    5)14-8-13(19)3-4-15(14)20
    -16(22)5-6-17(23)24/h3-4,
    8,11-12H,5-7,9-10H2,1-2H3
    ,(H,20,22)(H,23,24)/t11-,
    12+;
    JSVSGWHGYIDZFX-TXEJJXNPSA-N    		 C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC(
    =O)CCC(O)=O; C[C@@H]1C[C@@H](CN(C1)C(=O)
    c2cc(ccc2NC(=O)CCC(=O)O)Br)C; CC1CC(CN(C
    1)C(=O)c2cc(ccc2NC(=O)CCC(=O)O)Br)C; C[C
    @@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(
    =O)CCC(O)=O; O=C(c1cc(Br)ccc1NC(=O)CCC(=
    O)O)N2CC(CC(C)C2)C    		 4-[(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid
    37422
    SX6
    CHEMBL402315
    DB08582
    ZINC000024978180    		 2 C22 H30 Br N3 O4 InChI=1S/C22H30BrN3O4/c1-
    15-11-16(2)14-26(13-15)22
    (29)18-12-17(23)3-4-19(18
    )24-20(27)5-6-21(28)25-7-
    9-30-10-8-25/h3-4,12,15-1
    6H,5-11,13-14H2,1-2H3,(H,
    24,27)/t15-,16+;
    DELARNBPJXTDBD-IYBDPMFKSA-N    		 CC1CC(CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N
    3CCOCC3)Br)C; C[C@H]1C[C@H](CN(C1)C(=O)c
    2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C; C[C@
    H]1C[C@@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=
    O)CCC(=O)N3CCOCC3; O=C(N1CCOCC1)CCC(=O)N
    c3ccc(Br)cc3C(=O)N2CC(C)CC(C)C2; C[CH]1C
    [CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(
    =O)N3CCOCC3    		 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide
    37423
    SX7
    DB08583
    ZINC000044459878    		 6 C21 H22 N6 O InChI=1S/C21H22N6O/c1-4-2
    7-19(7-8-25-27)17-12-24-2
    0-15(17)10-14(11-23-20)13
    -5-6-18(22)16(9-13)21(28)
    26(2)3/h5-12H,4,22H2,1-3H
    3,(H,23,24);
    INAGORZAOFUKOZ-UHFFFAOYSA-N    		 CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4)
    C(=O)N(C)C; CCn1c(ccn1)c2c[nH]c3c2cc(cn3
    )c4ccc(c(c4)C(=O)N(C)C)N; O=C(N(C)C)c4cc
    (c1cc2c(nc1)ncc2c3ccnn3CC)ccc4N    		 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;
    2-Amino-5-[3-(2-ethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
    37424
    SX8
    CHEMBL1236107
    DB06314
    ZINC000039129916    		 2 C18 H13 N7 S InChI=1S/C18H13N7S/c1-24-
    11-13(10-20-24)16-6-7-17-
    21-22-18(25(17)23-16)26-1
    4-4-5-15-12(9-14)3-2-8-19
    -15/h2-11H,1H3;
    BCZUAADEACICHN-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2
    ; n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(n
    c5)C; Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(
    c4)cccn5    		 6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
    37425
    SX9    		 1 C15 H20 N2 O InChI=1S/C15H20N2O/c1-14(
    18)17-12-10-16(11-13-17)9
    -5-8-15-6-3-2-4-7-15/h2-7
    ,9H,8,10-13H2,1H3/b9-5+;
    ZITAIQWIBNEJAO-WEVVVXLNSA-N    		 CC(=O)N1CCN(CC1)/C=C/Cc2ccccc2; O=C(C)N1
    CCN(/C=C/Cc2ccccc2)CC1; CC(=O)N1CCN(CC1)
    C=CCc2ccccc2    		 1-{4-[(1E)-3-phenylprop-1-en-1-yl]piperazin-1-yl}ethan-1-one
    37426
    SXA
    ZINC000013522304    		 25 C13 H25 N2 O8 P S InChI=1S/C13H25N2O8PS/c1-
    9(16)25-7-6-14-10(17)4-5-
    15-12(19)11(18)13(2,3)8-2
    3-24(20,21)22/h11,18H,4-8
    H2,1-3H3,(H,14,17)(H,15,1
    9)(H2,20,21,22)/t11-/m1/s
    1;
    AJFWMDFTVVFMHY-LLVKDONJSA-N    		 CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[
    P](O)(O)=O; CC(=O)SCCNC(=O)CCNC(=O)[C@@H
    ](O)C(C)(C)CO[P](O)(O)=O; CC(=O)SCCNC(=O
    )CCNC(=O)C(C(C)(C)COP(=O)(O)O)O; CC(=O)S
    CCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O
    )O; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(
    =O)(O)O)C    		 THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
    37427
    SXC    		 2 C21 H27 Br N O5 P Pd S2 InChI=1S/C21H27NO5PS2.BrH
    .Pd/c1-4-26-28(25,27-21-9
    -7-20(8-10-21)22(23)24)11
    -5-6-17-12-18(15-29-2)14-
    19(13-17)16-30-3;;/h7-10,
    12-13H,4-6,11,15-16H2,1-3
    H3;1H;/q;;+3/p-1/t28-;;/m
    1../s1;
    UQJAYMPWLMSAFV-QDSLRZTOSA-M    		 CCO[P@](=O)(CCCc1cc2C[S@@+](C)[Pd@@]3(Br
    )[S@+](C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])
    =O; [O-][N+](=O)c4ccc(OP(=O)(OCC)CCCc1cc
    2c3c(c1)C[S+](C)[Pd]3(Br)[S+](C2)C)cc4;
    CCOP(=O)(CCCc1cc2c3c(c1)C[S+]([Pd]3([S+]
    (C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-]; CCO[
    P](=O)(CCCc1cc2C[S+](C)[Pd]3(Br)[S+](C)C
    c(c1)c23)Oc4ccc(cc4)[N+]([O-])=O; CCO[P@
    ](=O)(CCCc1cc2c3c(c1)C[S@+]([Pd]3([S@@+]
    (C2)C)Br)C)Oc4ccc(cc4)[N+](=O)[O-]    		 bromo(4-{3-[(R)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}-2,6-bis[(methylsulfanyl-kappaS)methyl]phenyl-kappaC~1~)palladium(2+);
    ethyl 4-nitrophenyl P-[3-(4-(bromopallado)-1,3-bis[(methylthio)methyl]-phenyl)propyl]phosphonate
    37428
    SXD
    ZINC000058660871    		 1 C17 H31 N2 O9 P S InChI=1S/C17H31N2O9PS/c1-
    12(20)10-13(21)5-8-30-9-7
    -18-14(22)4-6-19-16(24)15
    (23)17(2,3)11-28-29(25,26
    )27/h15,23H,4-11H2,1-3H3,
    (H,18,22)(H,19,24)(H2,25,
    26,27)/t15-/m1/s1;
    SGRFVRXXQNAKSR-OAHLLOKOSA-N    		 CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(
    C)(C)CO[P](O)(O)=O; O=C(NCCSCCC(=O)CC(=O
    )C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O; CC(=O
    )CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(
    C)CO[P](O)(O)=O; CC(=O)CC(=O)CCSCCNC(=O)
    CCNC(=O)C(C(C)(C)COP(=O)(O)O)O; CC(=O)CC
    (=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(
    =O)(O)O)O    		 N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    37429
    SXE
    ZINC000058632095    		 0 C8 H19 N2 O5 P InChI=1S/C8H19N2O5P/c1-4-
    14-16(13,10-6(2)3)15-5-7(
    9)8(11)12/h6-7H,4-5,9H2,1
    -3H3,(H,10,13)(H,11,12)/t
    7-,16-/m0/s1;
    QLERCZZJSHOCQX-GYKQLYQFSA-N    		 CCO[P](=O)(NC(C)C)OC[CH](N)C(O)=O; CCO[P
    @@](=O)(NC(C)C)OC[C@H](N)C(O)=O; CCOP(=O
    )(NC(C)C)OCC(C(=O)O)N; CCO[P@@](=O)(NC(C
    )C)OC[C@@H](C(=O)O)N; O=P(OCC)(OCC(N)C(=
    O)O)NC(C)C    		 O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE
    37430
    SXF
    CHEMBL4163767    		 1 C44 H62 O15 InChI=1S/C44H62O15/c1-6-8
    -12-20-32-21-16-10-9-15-1
    9-31(46)23-25-34(47)52-26
    -33-39(57-35(48)24-22-30-
    17-13-11-14-18-30)40(58-4
    2(51)27(3)7-2)37(50)43(56
    -33)59-41-36(49)38(54-29(
    5)45)28(4)53-44(41)55-32/
    h7,11,13-14,17-18,22,24,2
    8,32-33,36-41,43-44,49-50
    H,6,8-10,12,15-16,19-21,2
    3,25-26H2,1-5H3/b24-22+,2
    7-7+/t28-,32+,33-,36+,37-
    ,38+,39-,40-,41-,43+,44+/
    m1/s1;
    MNCQJKBLIYSVOV-OLIVZKOESA-N    		 CCCCCC1CCCCCCC(=O)CCC(=O)OCC2C(C(C(C(O2)
    OC3C(C(C(OC3O1)C)OC(=O)C)O)O)OC(=O)C(=CC
    )C)OC(=O)C=Cc4ccccc4; CCCCC[C@H]1CCCCCCC
    (=O)CCC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([
    C@@H](O2)O[C@@H]3[C@H]([C@H]([C@H](O[C@H
    ]3O1)C)OC(=O)C)O)O)OC(=O)/C(=C/C)/C)OC(=
    O)/C=C/c4ccccc4; CCCCC[CH]1CCCCCCC(=O)CC
    C(=O)OC[CH]2O[CH](O[CH]3[CH](O)[CH](OC(C
    )=O)[CH](C)O[CH]3O1)[CH](O)[CH](OC(=O)C(
    C)=CC)[CH]2OC(=O)C=Cc4ccccc4; CCCCC[C@H]
    1CCCCCCC(=O)CCC(=O)OC[C@H]2O[C@@H](O[C@@
    H]3[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O[C@
    H]3O1)[C@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@
    @H]2OC(=O)/C=C/c4ccccc4; C\C=C(/C)C(=O)O
    C1C(OC(=O)/C=C/c2ccccc2)C2COC(=O)CCC(=O)
    CCCCCCC(CCCCC)OC3OC(C)C(OC(C)=O)C(O)C3OC
    (O2)C1O    		 [(1~{S},3~{R},4~{S},5~{R},6~{R},8~{R},10~{S},23~{R},24~{R},25~{R},26~{R})-5-acetyloxy-6-methyl-4,26-bis(oxidanyl)-17,20-bis(oxidanylidene)-10-pentyl-24-[(~{E})-3-phenylprop-2-enoyl]oxy-2,7,9,21,27-pentaoxatricyclo[21.3.1.0^{3,8}]heptacosan-25-yl] (~{E})-2-methylbut-2-enoate;
    Ipomoeassin F
    37431
    SXG    		 1 C12 H3 F9 N2 O4 S2 InChI=1S/C12H3F9N2O4S2/c1
    3-1-2(14)6(18)12(7(19)3(1
    )15)29(26,27)23-10-4(16)8
    (20)11(28(22,24)25)9(21)5
    (10)17/h23H,(H2,22,24,25);
    DRVVUIBMQSZWEI-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c(F)c(F)c(N[S](=O)(=O)c2c(
    F)c(F)c(F)c(F)c2F)c(F)c1F; c1(c(c(c(c(c1
    F)F)S(=O)(=O)N)F)F)NS(=O)(=O)c2c(c(c(c(c
    2F)F)F)F)F    		 2,3,4,5,6-pentafluoro-N-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)benzenesulfonamide
    37432
    SXH
    DB08585
    ZINC000053683237    		 2 C17 H33 N2 O8 P S InChI=1S/C17H33N2O8PS/c1-
    4-5-6-7-14(21)29-11-10-18
    -13(20)8-9-19-16(23)15(22
    )17(2,3)12-27-28(24,25)26
    /h15,22H,4-12H2,1-3H3,(H,
    18,20)(H,19,23)(H2,24,25,
    26)/t15-/m1/s1;
    KGMBPSVUBJAAEN-OAHLLOKOSA-N    		 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)O)CCCCC; CCCCCC(=O)SCCNC(=O)CCNC(=O)C(
    C(C)(C)COP(=O)(O)O)O; CCCCCC(=O)SCCNC(=O
    )CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O; CCC
    CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)
    CO[P](O)(O)=O; CCCCCC(=O)SCCNC(=O)CCNC(=
    O)[CH](O)C(C)(C)CO[P](O)(O)=O    		 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate
    37433
    SXI
    CHEMBL2103869
    ZINC000034339219    		 2 C17 H20 Cl N5 O3 InChI=1S/C17H20ClN5O3/c18
    -12-2-1-3-14(15(12)16-20-
    22-23-21-16)26-11-5-4-9-8
    -19-13(17(24)25)7-10(9)6-
    11/h1-3,9-11,13,19H,4-8H2
    ,(H,24,25)(H,20,21,22,23)
    /t9-,10+,11-,13-/m0/s1;
    LAKQPSQCICNZII-NOHGZBONSA-N    		 c1cc(c(c(c1)Cl)c2[nH]nnn2)OC3CCC4CNC(CC4
    C3)C(=O)O; OC(=O)[CH]1C[CH]2C[CH](CC[CH]
    2CN1)Oc3cccc(Cl)c3c4[nH]nnn4; c1cc(c(c(c
    1)Cl)c2[nH]nnn2)O[C@H]3CC[C@H]4CN[C@@H](
    C[C@H]4C3)C(=O)O; O=C(O)C4NCC3C(CC(Oc1c(
    c(Cl)ccc1)c2nnnn2)CC3)C4; OC(=O)[C@@H]1C
    [C@H]2C[C@H](CC[C@H]2CN1)Oc3cccc(Cl)c3c4
    [nH]nnn4    		 (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
    37434
    SXJ
    ZINC000103557271    		 1 C31 H43 N O4 InChI=1S/C31H43NO4/c1-26(
    2)10-12-31(25(35)36)13-11
    -30(7)23(19(31)16-26)20(3
    3)14-22-28(5)15-18(17-32)
    24(34)27(3,4)21(28)8-9-29
    (22,30)6/h14,19,21,23,34H
    ,8-13,15-16H2,1-7H3,(H,35
    ,36)/t19-,21-,23-,28-,29+
    ,30+,31-/m0/s1;
    YTXFWWUYCLBPKV-UQMAOPSPSA-N    		 O=C(O)C12CCC3(C)C4(C(=CC(=O)C3C2CC(C)(C)
    CC1)C5(CC(C#N)=C(O)C(C5CC4)(C)C)C)C; CC1
    (C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C
    (=O)C=C4[C@@]5(C)CC(=C(O)C(C)(C)[C@@H]5C
    C[C@@]34C)C#N)C(O)=O; CC1(CCC2(CCC3(C(C2
    C1)C(=O)C=C4C3(CCC5C4(CC(=C(C5(C)C)O)C#N
    )C)C)C)C(=O)O)C; C[C@@]12CC[C@]3(CCC(C[C
    @H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4
    (CC(=C(C5(C)C)O)C#N)C)C)(C)C)C(=O)O; CC1
    (C)CC[C]2(CC[C]3(C)[CH]([CH]2C1)C(=O)C=C
    4[C]5(C)CC(=C(O)C(C)(C)[CH]5CC[C]34C)C#N
    )C(O)=O    		 (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
    37435
    SXK
    ZINC000041663005    		 1 C14 H10 F2 O3 InChI=1S/C14H10F2O3/c15-1
    0-3-6-12(13(16)7-10)9-1-4
    -11(5-2-9)19-8-14(17)18/h
    1-7H,8H2,(H,17,18);
    OIXUCWSQNBIMBL-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(cc2F)F)OCC(=O)O; OC(=O)CO
    c1ccc(cc1)c2ccc(F)cc2F; Fc2ccc(c1ccc(OCC
    (=O)O)cc1)c(F)c2    		 [(2',4'-difluorobiphenyl-4-yl)oxy]acetic acid
    37436
    SXL
    CHEMBL198891
    ZINC000084611188    		 1 C11 H9 F2 N O4 S InChI=1S/C11H9F2NO4S/c1-6
    -4-10(15)18-9-5-7(2-3-8(6
    )9)11(12,13)19(14,16)17/h
    2-5H,1H3,(H2,14,16,17);
    BRYCUJLUILOXAI-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2c1ccc(c2)C(F)(F)S(=O)(=O)N;
    CC1=CC(=O)Oc2cc(ccc12)C(F)(F)[S](N)(=O)
    =O    		 bis(fluoranyl)-(4-methyl-2-oxidanylidene-chromen-7-yl)methanesulfonamide
    37437
    SXM
    ZINC000058660925    		 4 C14 H25 N2 O10 P S InChI=1S/C14H25N2O10PS/c1
    -14(2,8-26-27(23,24)25)12
    (21)13(22)16-4-3-9(17)15-
    5-6-28-11(20)7-10(18)19/h
    12,21H,3-8H2,1-2H3,(H,15,
    17)(H,16,22)(H,18,19)(H2,
    23,24,25)/t12-/m1/s1;
    RNFWAFOKCVKQGB-GFCCVEGCSA-N    		 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)O)CC(=O)O; CC(C)(CO[P](O)(O)=O)[CH](O)
    C(=O)NCCC(=O)NCCSC(=O)CC(O)=O; CC(C)(COP
    (=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCSC(=O)CC
    (=O)O)O; CC(C)(CO[P](O)(O)=O)[C@H](O)C(=
    O)NCCC(=O)NCCSC(=O)CC(O)=O; CC(C)(COP(=O
    )(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O    		 3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid;
    THIOMALONIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
    37438
    SXN
    ZINC000263620288    		 2 C61 H92 O9 InChI=1S/C61H92O9/c1-44(2
    )27-20-18-16-14-13-15-17-
    19-21-36-55(64)68-43-53-5
    6(65)57(66)58(67)59(69-53
    )70-61(11,12)54(63)40-38-
    49(7)35-26-33-47(5)32-24-
    30-45(3)28-22-23-29-46(4)
    31-25-34-48(6)37-39-51-50
    (8)52(62)41-42-60(51,9)10
    /h22-26,28-35,37-40,44,53
    -54,56-59,63,65-67H,13-21
    ,27,36,41-43H2,1-12H3/b23
    -22+,30-24+,31-25+,33-26+
    ,39-37+,40-38+,45-28+,46-
    29+,47-32+,48-34+,49-35+/
    t53-,54-,56+,57-,58+,59-/
    m0/s1;
    BUNXUZXQWPTVHM-CRAPJSHNSA-N    		 CC(C)CCCCCCCCCCCC(=O)OC[CH]1O[CH](OC(C)(
    C)[CH](O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC
    =C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)[C
    H](O)[CH](O)[CH]1O; CC(C)CCCCCCCCCCCC(=O
    )OC[C@@H]1O[C@@H](OC(C)(C)[C@@H](O)/C=C/
    C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/
    C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)[C@H
    ](O)[C@@H](O)[C@@H]1O; O=C2C(=C(\C=C\C(=
    C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=
    C\C(O)C(OC1OC(C(O)C(O)C1O)COC(=O)CCCCCCC
    CCCCC(C)C)(C)C)C)C)C)C)C)C(C)(C)CC2)C; C
    C1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(
    C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)OC2C(C(C
    (C(O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)C)
    C; CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=
    C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=
    C/[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@
    H]([C@@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O
    )O)O)/C)/C    		 Salinixanthin;
    (3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside
    37439
    SXO
    DB08586
    ZINC000053683241    		 2 C19 H37 N2 O8 P S InChI=1S/C19H37N2O8PS/c1-
    4-5-6-7-8-9-16(23)31-13-1
    2-20-15(22)10-11-21-18(25
    )17(24)19(2,3)14-29-30(26
    ,27)28/h17,24H,4-14H2,1-3
    H3,(H,20,22)(H,21,25)(H2,
    26,27,28)/t17-/m1/s1;
    JIQRMRIKUIPMRV-QGZVFWFLSA-N    		 CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO
    P(=O)(O)O)O; CCCCCCCC(=O)SCCNC(=O)CCNC(=
    O)[CH](O)C(C)(C)CO[P](O)(O)=O; CCCCCCCC(
    =O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P
    ](O)(O)=O; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)
    (C)COP(=O)(O)O)CCCCCCC; CCCCCCCC(=O)SCCN
    C(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O    		 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
    37440
    SXP    		 2 C25 H21 Cl3 F2 N6 O6 InChI=1S/C25H21Cl3F2N6O6/
    c1-10-31-25(36(33-10)17-6
    -12(26)2-3-13(17)27)24-23
    (41-9-19(38)39)21(22(40)1
    8(8-37)42-24)35-7-16(32-3
    4-35)11-4-14(29)20(28)15(
    30)5-11/h2-7,18,21-24,37,
    40H,8-9H2,1H3,(H,38,39)/t
    18-,21+,22+,23-,24-/m1/s1;
    JCKIKNUEOCOAIU-VLZGJKPMSA-N    		 Cc1nc(n(n1)c2cc(ccc2Cl)Cl)[C@H]3[C@@H]([
    C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cc(c
    (c(c5)F)Cl)F)OCC(=O)O; Cc1nn(c(n1)[C@@H]
    2O[C@H](CO)[C@H](O)[C@@H]([C@H]2OCC(O)=O
    )n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc
    5Cl; Cc1nn(c(n1)[CH]2O[CH](CO)[CH](O)[CH
    ]([CH]2OCC(O)=O)n3cc(nn3)c4cc(F)c(Cl)c(F
    )c4)c5cc(Cl)ccc5Cl; Cc1nc(n(n1)c2cc(ccc2
    Cl)Cl)C3C(C(C(C(O3)CO)O)n4cc(nn4)c5cc(c(
    c(c5)F)Cl)F)OCC(=O)O    		 2-[(2S,3R,4S,5R,6R)-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid
    37441
    SXQ
    CHEMBL5070478    		 1 C11 H6 Cl2 N4 O S InChI=1S/C11H6Cl2N4OS/c12
    -7-2-1-6(5-8(7)13)19-10-4
    -3-9-14-15-11(18)17(9)16-
    10/h1-5H,(H,15,18);
    DYBIDXYUMDMCON-UHFFFAOYSA-N    		 c1cc(c(cc1SC2=NN3C(=NNC3=O)C=C2)Cl)Cl; C
    lc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1Cl    		 3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
    37442
    SXR
    ZINC000263620442    		 1 C22 H35 N2 O7 P S InChI=1S/C22H35N2O7PS/c1-
    22(2,16-31-32(29)30)20(27
    )21(28)24-12-10-19(26)23-
    13-15-33-14-11-18(25)9-8-
    17-6-4-3-5-7-17/h3-7,20,2
    7,29-30H,8-16H2,1-2H3,(H,
    23,26)(H,24,28)/t20-/m1/s
    1;
    FUUCQARVEOTYOO-HXUWFJFHSA-N    		 CC(C)(COP(O)O)[CH](O)C(=O)NCCC(=O)NCCSCC
    C(=O)CCc1ccccc1; CC(C)(COP(O)O)C(C(=O)NC
    CC(=O)NCCSCCC(=O)CCc1ccccc1)O; CC(C)(COP
    (O)O)[C@@H](C(=O)NCCC(=O)NCCSCCC(=O)CCc1
    ccccc1)O; CC(C)(COP(O)O)[C@H](O)C(=O)NCC
    C(=O)NCCSCCC(=O)CCc1ccccc1; O=C(NCCC(=O)
    NCCSCCC(=O)CCc1ccccc1)C(O)C(C)(C)COP(O)O    		 N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide
    37443
    SXS
    CHEMBL2016952
    ZINC000005421052    		 1 C7 H6 N2 O3 S InChI=1S/C7H6N2O3S/c8-4-1
    -2-5-6(3-4)13(11,12)9-7(5
    )10/h1-3H,8H2,(H,9,10);
    SSRKZHLPNHLAKM-UHFFFAOYSA-N    		 O=C2c1ccc(cc1S(=O)(=O)N2)N; c1cc2c(cc1N)
    S(=O)(=O)NC2=O; Nc1ccc2C(=O)N[S](=O)(=O)
    c2c1    		 6-amino-1,2-benzothiazol-3(2H)-one 1,1-dioxide
    37444
    SXU
    CHEMBL1852155
    ZINC000072105121    		 1 C31 H39 N3 O4 S2 InChI=1S/C31H39N3O4S2/c1-
    26-11-15-30(16-12-26)39(3
    5,36)33-21-7-19-32(25-29-
    9-5-4-6-10-29)20-8-22-34(
    24-28(3)23-33)40(37,38)31
    -17-13-27(2)14-18-31/h4-6
    ,9-18H,3,7-8,19-25H2,1-2H
    3;
    SRJIECKMPIRMJJ-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](=O)(=O)N2CCCN(CCCN(CC(=C)
    C2)[S](=O)(=O)c3ccc(C)cc3)Cc4ccccc4; Cc1
    ccc(cc1)S(=O)(=O)N1CCCN(CCCN(CC(=C)C1)S(
    =O)(=O)c1ccc(C)cc1)Cc1ccccc1; Cc1ccc(cc1
    )S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)
    c3ccc(cc3)C)Cc4ccccc4    		 9-benzyl-1,5-bis(4-methylbenzene-1-sulfonyl)-3-methylidene-1,5,9-triazacyclododecane;
    Cyclotriazadisulfonamide;
    CADA
    37445
    SXV
    ZINC000058655520    		 1 C15 H29 N2 O8 P S InChI=1S/C15H29N2O8PS/c1-
    11(18)5-8-27-9-7-16-12(19
    )4-6-17-14(21)13(20)15(2,
    3)10-25-26(22,23)24/h13,2
    0H,4-10H2,1-3H3,(H,16,19)
    (H,17,21)(H2,22,23,24)/t1
    3-/m1/s1;
    JWPNZQXQFVWDIM-CYBMUJFWSA-N    		 CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C
    O[P](O)(O)=O; CC(=O)CCSCCNC(=O)CCNC(=O)[
    C@H](C(C)(C)COP(=O)(O)O)O; O=C(NCCSCCC(=
    O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O; CC(=
    O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[
    P](O)(O)=O; CC(=O)CCSCCNC(=O)CCNC(=O)C(C
    (C)(C)COP(=O)(O)O)O    		 N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide
    37446
    SXX
    CHEMBL109341
    DB08587
    ZINC000000153654    		 5 C11 H12 O5 InChI=1S/C11H12O5/c1-15-8
    -5-7(3-4-10(12)13)6-9(16-
    2)11(8)14/h3-6,14H,1-2H3,
    (H,12,13)/b4-3+;
    PCMORTLOPMLEFB-ONEGZZNKSA-N    		 COc1cc(cc(c1O)OC)C=CC(=O)O; COc1cc(cc(c1
    O)OC)\C=C\C(=O)O; COc1cc(C=CC(O)=O)cc(OC
    )c1O; O=C(O)\C=C\c1cc(OC)c(O)c(OC)c1; CO
    c1cc(\C=C\C(O)=O)cc(OC)c1O    		 SINAPINATE
    37447
    SXZ    		 1 C19 H28 N6 O6 S InChI=1S/C19H28N6O6S/c1-9
    (2)5-12(26)24-10(19(29)30
    )3-4-32-6-11-14(27)15(28)
    18(31-11)25-8-23-13-16(20
    )21-7-22-17(13)25/h7-11,1
    4-15,18,27-28H,3-6H2,1-2H
    3,(H,24,26)(H,29,30)(H2,2
    0,21,22)/t10-,11+,14+,15+
    ,18+/m0/s1;
    DHVHVJZUMVOUEH-MBRXSIFGSA-N    		 CC(C)CC(=O)N[C@@H](CCSC[C@@H]1[C@H]([C@H
    ]([C@@H](O1)n2cnc3c2ncnc3N)O)O)C(=O)O; C
    C(C)CC(=O)N[CH](CCSC[CH]1O[CH]([CH](O)[C
    H]1O)n2cnc3c(N)ncnc23)C(O)=O; CC(C)CC(=O
    )N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]
    1O)n2cnc3c(N)ncnc23)C(O)=O; O=C(O)C(CCSC
    C1C(C(C(O1)n2c3c(nc2)c(ncn3)N)O)O)NC(=O)
    CC(C)C; CC(C)CC(=O)NC(CCSCC1C(C(C(O1)n2c
    nc3c2ncnc3N)O)O)C(=O)O    		 (2S)-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-[(3-methylbutanoyl)amino]butanoic acid
    37448
    SY0    		 1 C15 H21 N5 O3 InChI=1S/C15H21N5O3/c1-5-
    16-15(22)10(3)18-13(21)8-
    20-7-12(6-17-20)14-9(2)19
    -23-11(14)4/h6-7,10H,5,8H
    2,1-4H3,(H,16,22)(H,18,21
    )/t10-/m0/s1;
    UJPHDNXNLWIDIQ-JTQLQIEISA-N    		 CCNC(=O)[CH](C)NC(=O)Cn1cc(cn1)c2c(C)onc
    2C; CCNC(=O)[C@H](C)NC(=O)Cn1cc(cn1)c2c(
    C)onc2C; CCNC(=O)C(C)NC(=O)Cn1cc(cn1)c2c
    (noc2C)C; CCNC(=O)[C@H](C)NC(=O)Cn1cc(cn
    1)c2c(noc2C)C    		 (2~{S})-2-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazol-1-yl]ethanoylamino]-~{N}-ethyl-propanamide
    37449
    SY1
    CHEMBL227954
    DB08588
    ZINC000006716417    		 8 C21 H21 N5 O InChI=1S/C21H21N5O/c22-12
    -15-6-1-2-7-16(15)13-26-2
    0(27)18-9-3-4-10-19(18)24
    -21(26)25-11-5-8-17(23)14
    -25/h1-4,6-7,9-10,17H,5,8
    ,11,13-14,23H2/t17-/m1/s1;
    OYNURZXTLNNKAP-QGZVFWFLSA-N    		 c1ccc(c(c1)CN2C(=O)c3ccccc3N=C2N4CCC[C@H
    ](C4)N)C#N; N#Cc1ccccc1CN2C(=O)c4c(N=C2N
    3CCCC(N)C3)cccc4; c1ccc(c(c1)CN2C(=O)c3c
    cccc3N=C2N4CCCC(C4)N)C#N; N[C@@H]1CCCN(C
    1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N; N[CH]
    1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N    		 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE
    37450
    SY2
    ZINC000263620236    		 6 C24 H41 N5 O6 InChI=1S/C24H41N5O6/c1-13
    (2)16-10-11-18(30)25-12-8
    -7-9-17(21(31)26-16)27-22
    (32)19(14(3)4)28-24(35)29
    -20(15(5)6)23(33)34/h10-1
    1,13-17,19-20H,7-9,12H2,1
    -6H3,(H,25,30)(H,26,31)(H
    ,27,32)(H,33,34)(H2,28,29
    ,35)/t16-,17+,19+,20+/m1/
    s1;
    AIMDTYKFJMYVNG-UMGGQSCQSA-N    		 CC(C)[CH]1NC(=O)[CH](CCCCNC(=O)C=C1)NC(=
    O)[CH](NC(=O)N[CH](C(C)C)C(O)=O)C(C)C; O
    =C(O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)
    NCCCC1)C(C)C)C(C)C)C(C)C; CC(C)[C@H]1C=C
    C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)[C@H](C(C
    )C)NC(=O)N[C@@H](C(C)C)C(=O)O; CC(C)[C@@
    H]/1NC(=O)[C@H](CCCCNC(=O)\C=C/1)NC(=O)[
    C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)C(C)C;
    CC(C)C1C=CC(=O)NCCCCC(C(=O)N1)NC(=O)C(C(
    C)C)NC(=O)NC(C(C)C)C(=O)O    		 N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-methylethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]carbamoyl}propyl]carbamoyl}-L-valine;
    Syringolin B
    37451
    SY3
    ZINC000003333419    		 1 C13 H11 F N2 O InChI=1S/C13H11FN2O/c1-9-
    2-3-11(14)8-12(9)16-13(17
    )10-4-6-15-7-5-10/h2-8H,1
    H3,(H,16,17);
    CUFWRVYZYQAQCS-UHFFFAOYSA-N    		 O=C(Nc1cc(F)ccc1C)c1ccncc1; Cc1ccc(F)cc1
    NC(=O)c2ccncc2; Cc1ccc(cc1NC(=O)c2ccncc2
    )F    		 N-(5-fluoro-2-methylphenyl)pyridine-4-carboxamide
    37452
    SY4
    CHEMBL4920863
    ZINC000036743499    		 8 C9 H12 F2 N2 O2 S InChI=1S/C9H12F2N2O2S/c1-
    2-3-16(14,15)13-9-5-8(12)
    6(10)4-7(9)11/h4-5,13H,2-
    3,12H2,1H3;
    KLZYLFPBFHWHBO-UHFFFAOYSA-N    		 CCCS(=O)(=O)Nc1cc(c(cc1F)F)N; CCC[S](=O)
    (=O)Nc1cc(N)c(F)cc1F    		 ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide
    37453
    SY5
    CHEMBL3621799
    ZINC000473123282    		 0 C12 H27 N5 O4 InChI=1S/C12H27N5O4/c1-17
    (8-12(20)21)16-11(19)6-9(
    14)5-10(18)7-15-4-2-3-13/
    h9-10,15,18H,2-8,13-14H2,
    1H3,(H,16,19)(H,20,21)/t9
    -,10-/m1/s1;
    VBFFWDLIKBQABV-NXEZZACHSA-N    		 CN(CC(=O)O)NC(=O)CC(CC(CNCCCN)O)N; CN(CC
    (=O)O)NC(=O)C[C@@H](C[C@H](CNCCCN)O)N; C
    N(CC(O)=O)NC(=O)C[CH](N)C[CH](O)CNCCCN;
    CN(CC(O)=O)NC(=O)C[C@H](N)C[C@@H](O)CNCC
    CN    		 2-[[[(3~{R},5~{R})-3-azanyl-6-(3-azanylpropylamino)-5-oxidanyl-hexanoyl]amino]-methyl-amino]ethanoic acid;
    N6-(3-aminopropyl)-negamycin
    37454
    SY6    		 1 C20 H18 N6 O3 InChI=1S/C20H18N6O3/c21-7
    -13-2-1-12(8-22-13)9-24-2
    0(29)18-19(28)15-3-4-17(2
    5-16(15)10-23-18)26-6-5-1
    4(27)11-26/h1-4,8,10,14,2
    7-28H,5-6,9,11H2,(H,24,29
    )/t14-/m1/s1;
    ROTOKWNRJPNVEV-CQSZACIVSA-N    		 O[CH]1CCN(C1)c2ccc3c(O)c(ncc3n2)C(=O)NCc
    4ccc(nc4)C#N; O[C@@H]1CCN(C1)c2ccc3c(O)c
    (ncc3n2)C(=O)NCc4ccc(nc4)C#N; c1cc(ncc1C
    NC(=O)c2c(c3ccc(nc3cn2)N4CCC(C4)O)O)C#N;
    c1cc(ncc1CNC(=O)c2c(c3ccc(nc3cn2)N4CC[C
    @H](C4)O)O)C#N    		 N-[(6-cyanopyridin-3-yl)methyl]-5-oxidanyl-2-[(3R)-3-oxidanylpyrrolidin-1-yl]-1,7-naphthyridine-6-carboxamide
    37455
    SY7    		 2 C28 H30 N6 O4 InChI=1S/C28H30N6O4/c1-35
    -22-13-18(5-9-29-22)17-34
    -27(20-7-11-31-24(15-20)3
    7-3)26(19-6-10-30-23(14-1
    9)36-2)33-28(34)21-8-12-3
    2-25(16-21)38-4/h5-16,26-
    28,33H,17H2,1-4H3/t26-,27
    -,28-/m0/s1;
    ARYKHOLWXLNZJK-KCHLEUMXSA-N    		 COc1cc(CN2[CH](N[CH]([CH]2c3ccnc(OC)c3)c
    4ccnc(OC)c4)c5ccnc(OC)c5)ccn1; COc1cc(cc
    n1)CN2[C@H]([C@@H](NC2c3ccnc(c3)OC)c4ccn
    c(c4)OC)c5ccnc(c5)OC; COc1cc(CN2[C@H](N[
    C@H]([C@@H]2c3ccnc(OC)c3)c4ccnc(OC)c4)c5
    ccnc(OC)c5)ccn1; COc1cc(ccn1)CN2C(C(NC2c
    3ccnc(c3)OC)c4ccnc(c4)OC)c5ccnc(c5)OC    		 2-methoxy-4-[[(4~{S},5~{S})-2,4,5-tris(2-methoxypyridin-4-yl)imidazolidin-1-yl]methyl]pyridine
    37456
    SY8
    ZINC000034101527    		 4 C5 H11 N O InChI=1S/C5H11NO/c1-5(7)3
    -2-4-6/h2-4,6H2,1H3;
    VTHKLCWOLNQWHB-UHFFFAOYSA-N    		 CC(=O)CCCN 5-azanylpentan-2-one
    37457
    SY9
    CHEMBL227934
    DB15954
    ZINC000000119434    		 111 C21 H22 N2 O2 InChI=1S/C21H22N2O2/c24-1
    8-10-16-19-13-9-17-21(6-7
    -22(17)11-12(13)5-8-25-16
    )14-3-1-2-4-15(14)23(18)2
    0(19)21/h1-5,13,16-17,19-
    20H,6-11H2/t13-,16-,17-,1
    9-,20-,21+/m0/s1;
    QMGVPVSNSZLJIA-FVWCLLPLSA-N    		 c1ccc2c(c1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC
    =C6C5; c1ccc2c(c1)[C@]34CC[N@@]5[C@H]3C[
    C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C
    6C5; O=C1C[C@@H]2OCC=C3C[N@]4CC[C@@]56[C
    @@H]4C[C@@H]3[C@@H]2[C@@H]5N1c7ccccc67;
    O=C1C[CH]2OCC=C3C[N]4CC[C]56[CH]4C[CH]3[
    CH]2[CH]5N1c7ccccc67    		 STRYCHNINE
    37458
    SYA
    ZINC000000403422    		 2 C8 H5 F3 O3 InChI=1S/C8H5F3O3/c1-14-7
    -5(10)3(8(12)13)2-4(9)6(7
    )11/h2H,1H3,(H,12,13);
    YVJHZWWMKFQKDC-UHFFFAOYSA-N    		 COc1c(F)c(F)cc(C(O)=O)c1F; COc1c(c(cc(c1
    F)F)C(=O)O)F    		 2,4,5-tris(fluoranyl)-3-methoxy-benzoic acid
    37459
    SYC
    CHEMBL1615245
    ZINC000039275106    		 2 C6 H8 N O3 P InChI=1S/C6H8NO3P/c8-11(9
    ,10)5-6-3-1-2-4-7-6/h1-4H
    ,5H2,(H2,8,9,10);
    WVWCWWLEFNGDBC-UHFFFAOYSA-N    		 O[P](O)(=O)Cc1ccccn1; c1ccnc(c1)CP(=O)(O
    )O; O=P(O)(O)Cc1ncccc1    		 (pyridin-2-ylmethyl)phosphonic acid
    37460
    SYD
    CHEMBL1615246
    ZINC000064744221    		 2 C12 H12 N O3 P InChI=1S/C12H12NO3P/c14-1
    7(15,16)9-12-7-6-11(8-13-
    12)10-4-2-1-3-5-10/h1-8H,
    9H2,(H2,14,15,16);
    JTYLHYFDHHMHKD-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(nc2)CP(=O)(O)O; O[P](O)(
    =O)Cc1ccc(cn1)c2ccccc2; O=P(O)(O)Cc1ncc(
    cc1)c2ccccc2    		 [(5-phenylpyridin-2-yl)methyl]phosphonic acid
    37461
    SYE
    CHEMBL1615247
    ZINC000064744223    		 2 C10 H10 N O3 P InChI=1S/C10H10NO3P/c12-1
    5(13,14)7-9-6-5-8-3-1-2-4
    -10(8)11-9/h1-6H,7H2,(H2,
    12,13,14);
    SZCYKKWPKXABPU-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(n2)CP(=O)(O)O; O=P(O)(O)C
    c1nc2ccccc2cc1; O[P](O)(=O)Cc1ccc2ccccc2
    n1    		 (quinolin-2-ylmethyl)phosphonic acid
    37462
    SYF    		 1 C44 H57 N7 O8 S InChI=1S/C44H57N7O8S/c1-2
    8-40(60-27-47-28)31-10-8-
    30(9-11-31)23-46-42(55)36
    -22-34(53)25-51(36)43(56)
    41(44(3,4)5)49-39(54)14-1
    6-57-17-18-58-19-20-59-37
    -13-12-32(21-33(37)24-45-
    29(2)52)35-26-50-15-6-7-3
    8(50)48-35/h8-13,21,26-27
    ,34,36,41,53H,6-7,14-20,2
    2-25H2,1-5H3,(H,45,52)(H,
    46,55)(H,49,54)/t34-,36+,
    41-/m1/s1;
    DZVPJUGTNDKRRC-ZAZQKZRESA-N    		 CC(=O)NCc1cc(ccc1OCCOCCOCCC(=O)N[C@H](C(
    =O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4
    scnc4C)C(C)(C)C)c5cn6CCCc6n5; Cc1c(scn1)
    c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[
    C@H](C(C)(C)C)NC(=O)CCOCCOCCOc4ccc(cc4CN
    C(=O)C)c5cn6c(n5)CCC6)O; CC(=O)NCc1cc(cc
    c1OCCOCCOCCC(=O)N[CH](C(=O)N2C[CH](O)C[C
    H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C)c5
    cn6CCCc6n5; Cc1c(scn1)c2ccc(cc2)CNC(=O)C
    3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCOCCOCCOc4
    ccc(cc4CNC(=O)C)c5cn6c(n5)CCC6)O    		 (2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    37463
    SYG
    ZINC000022142789    		 4 C9 H13 N O InChI=1S/C9H13NO/c1-2-8(1
    0)7-5-3-4-6-9(7)11/h3-6,8
    ,11H,2,10H2,1H3/t8-/m0/s1;
    SJYRIEHMQRIBEN-QMMMGPOBSA-N    		 CC[C@H](N)c1ccccc1O; CC[C@@H](c1ccccc1O)
    N; CCC(c1ccccc1O)N; CC[CH](N)c1ccccc1O    		 2-[(1~{S})-1-azanylpropyl]phenol
    37464
    SYH    		 1 C14 H16 N4 O InChI=1S/C14H16N4O/c1-11-
    6-8-17(9-7-11)14(19)10-18
    -13-5-3-2-4-12(13)15-16-1
    8/h2-5H,1,6-10H2;
    WYBCNWLSBYEMQV-UHFFFAOYSA-N    		 C=C1CCN(CC1)C(=O)Cn2nnc3ccccc23; C=C1CCN
    (CC1)C(=O)Cn2c3ccccc3nn2    		 2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one;
    2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylidenepiperidin-1-yl)ethan-1-one;
    2-(benzotriazol-1-yl)-1-(4-methylidenepiperidin-1-yl)ethanone
    37465
    SYI    		 1 C15 H19 F3 N8 O2 InChI=1S/C15H19F3N8O2/c1-
    5-26(6-2)14(28)24(3)10-8-
    7-9(11(19-10)15(16,17)18)
    12(27)20-13-21-22-23-25(1
    3)4/h7-8H,5-6H2,1-4H3,(H,
    20,21,23,27);
    ZOROPVFDDKADSY-UHFFFAOYSA-N    		 CCN(CC)C(=O)N(C)c1ccc(c(n1)C(F)(F)F)C(=O
    )Nc2nnnn2C; CCN(CC)C(=O)N(C)c1ccc(C(=O)N
    c2nnnn2C)c(n1)C(F)(F)F    		 6-[diethylcarbamoyl(methyl)amino]-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)pyridine-3-carboxamide
    37466
    SYJ
    ZINC000000074622    		 3 C11 H10 F N O3 S InChI=1S/C11H10FNO3S/c12-
    10-5-1-2-6-11(10)17(14,15
    )13-8-9-4-3-7-16-9/h1-7,1
    3H,8H2;
    PUDNUBFHZZXPAS-UHFFFAOYSA-N    		 Fc1ccccc1[S](=O)(=O)NCc2occc2; c1ccc(c(c
    1)F)S(=O)(=O)NCc2ccco2    		 2-fluoranyl-~{N}-(furan-2-ylmethyl)benzenesulfonamide
    37467
    SYL    		 1 C17 H27 N O2 InChI=1S/C17H27NO2/c1-18-
    11-10-17(19)15-8-5-9-16(1
    2-15)20-13-14-6-3-2-4-7-1
    4/h5,8-9,12,14,17-19H,2-4
    ,6-7,10-11,13H2,1H3/t17-/
    m1/s1;
    ZUJMXLRQVDCTHJ-QGZVFWFLSA-N    		 CNCC[C@H](c1cccc(c1)OCC2CCCCC2)O; CNCCC(
    O)c1cc(OCC2CCCCC2)ccc1; CNCC[C@@H](O)c1c
    ccc(OCC2CCCCC2)c1; CNCC[CH](O)c1cccc(OCC
    2CCCCC2)c1; CNCCC(c1cccc(c1)OCC2CCCCC2)O    		 (1R)-1-[3-(cyclohexylmethoxy)phenyl]-3-(methylamino)propan-1-ol
    37468
    SYM
    DB03425    		 9 C6 H10 N O4 InChI=1S/C6H11NO4/c1-3(5(
    8)9)2-4(7)6(10)11/h3-4H,2
    ,7H2,1H3,(H,8,9)(H,10,11)
    /p-1/t3-,4+/m1/s1;
    KRKRAOXTGDJWNI-DMTCNVIQSA-M    		 C[CH](C[CH](N)C([O-])=O)C(O)=O; [O-]C(=O
    )C(N)CC(C(=O)O)C; C[C@H](C[C@@H](C(=O)[O
    -])N)C(=O)O; C[C@H](C[C@H](N)C([O-])=O)C
    (O)=O; CC(CC(C(=O)[O-])N)C(=O)O    		 2S,4R-4-METHYLGLUTAMATE
    37469
    SYN
    CHEMBL285235
    ZINC000000968269    		 35 C8 H8 InChI=1S/C8H8/c1-2-8-6-4-
    3-5-7-8/h2-7H,1H2;
    PPBRXRYQALVLMV-UHFFFAOYSA-N    		 C=Cc1ccccc1; C=C\c1ccccc1 ethenylbenzene;
    styrene
    37470
    SYO
    ZINC000058661297    		 1 C19 H37 N2 O8 P S InChI=1S/C19H37N2O8PS/c1-
    4-5-6-7-15(22)9-12-31-13-
    11-20-16(23)8-10-21-18(25
    )17(24)19(2,3)14-29-30(26
    ,27)28/h17,24H,4-14H2,1-3
    H3,(H,20,23)(H,21,25)(H2,
    26,27,28)/t17-/m1/s1;
    HGGHGTHSCOIYBB-QGZVFWFLSA-N    		 CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(
    C)(C)CO[P](O)(O)=O; CCCCCC(=O)CCSCCNC(=O
    )CCNC(=O)C(C(C)(C)COP(=O)(O)O)O; CCCCCC(
    =O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=
    O)(O)O)O; CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[
    CH](O)C(C)(C)CO[P](O)(O)=O; O=C(NCCSCCC(
    =O)CCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O    		 [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
    37471
    SYP
    ZINC000066166296    		 1 C11 H19 N5 O S InChI=1S/C11H19N5OS/c1-2-
    11(17)14-4-3-12-9-7-10(13
    -5-6-18)16-8-15-9/h7-8,18
    H,2-6H2,1H3,(H,14,17)(H2,
    12,13,15,16);
    MXLYIGOSAJROJY-UHFFFAOYSA-N    		 CCC(=O)NCCNc1cc(NCCS)ncn1; O=C(NCCNc1ncn
    c(c1)NCCS)CC; CCC(=O)NCCNc1cc(ncn1)NCCS    		 N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide
    37472
    SYQ
    ZINC000025773508    		 3 C12 H16 N2 O InChI=1S/C12H16N2O/c1-8-4
    -3-5-11(13-8)12(15)14-9(2
    )10-6-7-10/h3-5,9-10H,6-7
    H2,1-2H3,(H,14,15)/t9-/m0
    /s1;
    HZPLHNFJXLSHCY-VIFPVBQESA-N    		 Cc1cccc(n1)C(=O)NC(C)C2CC2; C[C@H](NC(=O
    )c1cccc(C)n1)C2CC2; C[CH](NC(=O)c1cccc(C
    )n1)C2CC2; Cc1cccc(n1)C(=O)N[C@@H](C)C2C
    C2    		 (S)-N-(1-cyclopropylethyl)-6-methylpicolinamide;
    ~{N}-[(1~{S})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide
    37473
    SYR
    CHEMBL1236122
    DB08589
    ZINC000000394334    		 2 C10 H12 O5 InChI=1S/C10H12O5/c1-13-7
    -4-6(10(12)15-3)5-8(14-2)
    9(7)11/h4-5,11H,1-3H3;
    ZMXJAEGJWHJMGX-UHFFFAOYSA-N    		 O=C(OC)c1cc(OC)c(O)c(OC)c1; COC(=O)c1cc(
    OC)c(O)c(OC)c1; COc1cc(cc(c1O)OC)C(=O)OC    		 SYRINGATE
    37474
    SYS    		 0 C5 H10 N2 O3 Se InChI=1S/C5H10N2O3Se/c6-3
    (5(9)10)1-11-2-4(7)8/h3H,
    1-2,6H2,(H2,7,8)(H,9,10)/
    t3-/m0/s1;
    PLYPJHVEADBROH-VKHMYHEASA-N    		 O=C(O)C(N)C[Se]CC(=O)N; C(C(C(=O)O)N)[Se
    ]CC(=O)N; N[CH](C[Se]CC(N)=O)C(O)=O; C([
    C@@H](C(=O)O)N)[Se]CC(=O)N; N[C@@H](C[Se
    ]CC(N)=O)C(O)=O    		 3-[(2-amino-2-oxoethyl)selanyl]-L-alanine;
    L-(Se-carboxamidomethyl)selenocysteine
    37475
    SYT
    ZINC000255211716    		 1 C20 H20 N O4 InChI=1S/C20H20NO4/c1-21-
    5-4-13-7-18-19(24-10-23-1
    8)8-14(13)16(21)6-12-2-3-
    17-20(15(12)9-21)25-11-22
    -17/h2-3,7-8,16H,4-6,9-11
    H2,1H3/q+1/t16-,21-/m0/s1;
    GBUUKFRQPCPYPW-KKSFZXQISA-N    		 C[N+]34Cc2c1c(OCO1)ccc2CC3c5c(CC4)cc6c(c
    5)OCO6; C[N@@+]12CCc3cc4OCOc4cc3[C@@H]1C
    c5ccc6OCOc6c5C2; C[N+]12CCc3cc4OCOc4cc3[
    CH]1Cc5ccc6OCOc6c5C2; C[N+]12CCc3cc4c(cc
    3C1Cc5ccc6c(c5C2)OCO6)OCO4; C[N@@+]12CCc
    3cc4c(cc3[C@@H]1Cc5ccc6c(c5C2)OCO6)OCO4    		 (5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium
    37476
    SYU    		 2 C13 H10 F6 N2 O S InChI=1S/C13H10F6N2OS/c14
    -12(15,16)8-2-1-7(10(3-8)
    13(17,18)19)4-21-5-9(6-22
    )20-11(21)23/h1-3,5,22H,4
    ,6H2,(H,20,23);
    WXKONROFPLKHOA-UHFFFAOYSA-N    		 c1cc(c(cc1C(F)(F)F)C(F)(F)F)CN2C=C(NC2=S
    )CO; OCC1=CN(Cc2ccc(cc2C(F)(F)F)C(F)(F)F
    )C(=S)N1    		 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1~{H}-imidazole-2-thione
    37477
    SYV
    ZINC000004418082    		 2 C8 H8 N2 O2 InChI=1S/C8H8N2O2/c1-10-6
    -3-2-5(9)4-7(6)12-8(10)11
    /h2-4H,9H2,1H3;
    FPNLXQSOWBNXCN-UHFFFAOYSA-N    		 CN1c2ccc(cc2OC1=O)N; CN1C(=O)Oc2cc(N)ccc
    12    		 6-azanyl-3-methyl-1,3-benzoxazol-2-one
    37478
    SYW    		 11 C22 H22 N4 O5 S InChI=1S/C22H22N4O5S/c1-1
    4-13-25(21(27)16-3-6-19-1
    5(11-16)7-8-24(19)2)9-10-
    26(14)32(29,30)17-4-5-18-
    20(12-17)31-22(28)23-18/h
    3-8,11-12,14H,9-10,13H2,1
    -2H3,(H,23,28)/t14-/m1/s1;
    RNXDBFXSUVUJIV-CQSZACIVSA-N    		 CC1CN(CCN1S(=O)(=O)c2ccc3c(c2)OC(=O)N3)C
    (=O)c4ccc5c(c4)ccn5C; C[C@@H]1CN(CCN1S(=
    O)(=O)c2ccc3c(c2)OC(=O)N3)C(=O)c4ccc5c(c
    4)ccn5C; C[CH]1CN(CCN1[S](=O)(=O)c2ccc3N
    C(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4; C[C@@H
    ]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(
    =O)c4ccc5n(C)ccc5c4    		 (R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one;
    6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one;
    TH7755
    37479
    SYX
    ZINC000023379509    		 3 C10 H18 N2 O2 InChI=1S/C10H18N2O2/c1-11
    -4-6-12(7-5-11)10(13)9-3-
    2-8-14-9/h9H,2-8H2,1H3/t9
    -/m1/s1;
    ZSHARPJAQXGCMB-SECBINFHSA-N    		 CN1CCN(CC1)C(=O)[C@H]2CCCO2; CN1CCN(CC1)
    C(=O)C2CCCO2; O=C(N1CCN(C)CC1)C1CCCO1; C
    N1CCN(CC1)C(=O)[CH]2CCCO2    		 (4-methylpiperazin-1-yl)[(2R)-oxolan-2-yl]methanone
    37480
    SYY
    CHEMBL1288895
    ZINC000000082427    		 1 C12 H11 N O3 S2 InChI=1S/C12H11NO3S2/c1-1
    6-12(15)11-9(4-6-18-11)13
    -10(14)7-8-3-2-5-17-8/h2-
    6H,7H2,1H3,(H,13,14);
    CXOCENPNQSXLGZ-UHFFFAOYSA-N    		 COC(=O)c1c(ccs1)NC(=O)Cc2cccs2; COC(=O)c
    1sccc1NC(=O)Cc2sccc2; O=C(Nc1c(scc1)C(=O
    )OC)Cc2sccc2    		 methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
    37481
    SYZ    		 1 C13 H14 N2 O3 S InChI=1S/C13H14N2O3S/c1-9
    -3-2-4-10(7-9)12(17)14-5-
    6-15-11(16)8-19-13(15)18/
    h2-4,7H,5-6,8H2,1H3,(H,14
    ,17);
    LNKJOLQQLIVVPE-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)NCCN2C(=O)CSC2=O N-(2-(2,4-dioxothiazolidin-3-yl)ethyl)-3-methylbenzamide;
    ~{N}-[2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethyl]-3-methyl-benzamide
    37482
    SZ0
    ZINC000098209430    		 0 C21 H27 N3 O5 S InChI=1S/C21H27N3O5S/c22-
    18(12-15-4-2-1-3-5-15)20(
    25)14-24-11-8-17(13-19(24
    )21(26)27)30(28,29)16-6-9
    -23-10-7-16/h1-7,9-10,17-
    20,25H,8,11-14,22H2,(H,26
    ,27)/t17-,18+,19+,20-/m1/
    s1;
    BRDCMHZQQAMYPV-FUMNGEBKSA-N    		 N[C@@H](Cc1ccccc1)[C@H](O)CN2CC[C@H](C[C
    @H]2C(O)=O)[S](=O)(=O)c3ccncc3; c1ccc(cc
    1)CC(C(CN2CCC(CC2C(=O)O)S(=O)(=O)c3ccncc
    3)O)N; c1ccc(cc1)C[C@@H]([C@@H](C[N@@]2C
    C[C@H](C[C@H]2C(=O)O)S(=O)(=O)c3ccncc3)O
    )N; N[CH](Cc1ccccc1)[CH](O)CN2CC[CH](C[C
    H]2C(O)=O)[S](=O)(=O)c3ccncc3; O=C(O)C2N
    (CC(O)C(N)Cc1ccccc1)CCC(C2)S(=O)(=O)c3cc
    ncc3    		 (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxylic acid
    37483
    SZ1
    CHEMBL1171864
    ZINC000003797742    		 3 C7 H15 N InChI=1S/C7H15N/c8-7-5-3-
    1-2-4-6-7/h7H,1-6,8H2;
    VXVVUHQULXCUPF-UHFFFAOYSA-N    		 C1CCCC(CC1)N; NC1CCCCCC1 cycloheptanamine
    37484
    SZ2
    CHEMBL2069803
    ZINC000000445989    		 2 C13 H15 N3 O InChI=1S/C13H15N3O/c1-2-4
    -11(5-3-1)13-15-12(16-17-
    13)10-6-8-14-9-7-10/h6-9,
    11H,1-5H2;
    XXTHMVRJMJIERU-UHFFFAOYSA-N    		 c1cnccc1c2nc(on2)C3CCCCC3; C1CCC(CC1)c2o
    nc(n2)c3ccncc3    		 5-cyclohexyl-3-(pyridin-4-yl)-1,2,4-oxadiazole;
    5-cyclohexyl-3-pyridin-4-yl-1,2,4-oxadiazole
    37485
    SZ3
    ZINC000100005118    		 1 C6 H13 N O InChI=1S/C6H13NO/c7-5-1-3
    -6(8)4-2-5/h5-6,8H,1-4,7H
    2/t5-,6-;
    IMLXLGZJLAOKJN-IZLXSQMJSA-N    		 OC1CCC(N)CC1; N[C@@H]1CC[C@@H](O)CC1; C1
    CC(CCC1N)O; N[CH]1CC[CH](O)CC1    		 trans-4-aminocyclohexanol
    37486
    SZ4
    CHEMBL468622
    ZINC000000388378    		 8 C8 H11 N O InChI=1S/C8H11NO/c1-10-8-
    4-2-3-7(5-8)6-9/h2-5H,6,9
    H2,1H3;
    GRRIMVWABNHKBX-UHFFFAOYSA-N    		 COc1cccc(CN)c1; COc1cccc(c1)CN; O(c1cc(c
    cc1)CN)C    		 1-(3-methoxyphenyl)methanamine
    37487
    SZ5
    CHEMBL3289109
    ZINC000008714038    		 2 C15 H12 N2 O InChI=1S/C15H12N2O/c1-10-
    6-8-11(9-7-10)14-16-13-5-
    3-2-4-12(13)15(18)17-14/h
    2-9H,1H3,(H,16,17,18);
    UTEHUKGJDLVHIH-UHFFFAOYSA-N    		 Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE
    37488
    SZ6
    CHEMBL3727577    		 1 C28 H23 Cl F2 N4 O4 InChI=1S/C28H23ClF2N4O4/c
    1-16-13-33-28(29)34-24(16
    )19-6-8-20(9-7-19)35(27(3
    9)22-11-10-21(36)12-23(22
    )37)15-18-4-2-17(3-5-18)1
    4-32-26(38)25(30)31/h2-13
    ,25,36-37H,14-15H2,1H3,(H
    ,32,38);
    LCGNLQSOSJFLKR-UHFFFAOYSA-N    		 Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(
    cc2)CNC(=O)C(F)F)cc3)c(cn4)C; Cc1cnc(Cl)
    nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)F)cc3)C
    (=O)c4ccc(O)cc4O; Cc1cnc(nc1c2ccc(cc2)N(
    Cc3ccc(cc3)CNC(=O)C(F)F)C(=O)c4ccc(cc4O)
    O)Cl    		 N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide
    37489
    SZ7
    ZINC000000438924    		 5 C9 H10 N2 O S InChI=1S/C9H10N2OS/c12-9(
    7-3-4-7)11-10-6-8-2-1-5-1
    3-8/h1-2,5-7H,3-4H2,(H,11
    ,12)/b10-6+;
    WQCIBERJKZYXCC-UXBLZVDNSA-N    		 O=C(NN=Cc1sccc1)C2CC2; O=C(N/N=C/c1sccc1
    )C2CC2; c1cc(sc1)/C=N/NC(=O)C2CC2; c1cc(
    sc1)C=NNC(=O)C2CC2    		 ~{N}-[(~{E})-thiophen-2-ylmethylideneamino]cyclopropanecarboxamide
    37490
    SZ8
    ZINC000022026870    		 1 C7 H14 N2 O2 InChI=1S/C7H14N2O2/c1-9-4
    -5(8)3-6(9)7(10)11-2/h5-6
    H,3-4,8H2,1-2H3/t5-,6+/m1
    /s1;
    WWDRZXVUQYMTLY-RITPCOANSA-N    		 CN1CC(CC1C(=O)OC)N; CN1C[C@@H](C[C@H]1C(
    =O)OC)N; COC(=O)[C@@H]1C[C@@H](N)CN1C; C
    OC(=O)[CH]1C[CH](N)CN1C; O=C(OC)C1N(C)CC
    (N)C1    		 methyl (4R)-4-amino-1-methyl-L-prolinate
    37491
    SZ9
    CHEMBL4554784
    ZINC000000158519    		 1 C7 H11 N O InChI=1S/C7H11NO/c1-5-3-7
    (4-8)6(2)9-5/h3H,4,8H2,1-
    2H3;
    AGQXLVABIKZJJG-UHFFFAOYSA-N    		 Cc1oc(C)c(CN)c1; Cc1cc(c(o1)C)CN; o1c(cc
    (c1C)CN)C    		 1-(2,5-dimethylfuran-3-yl)methanamine
    37492
    SZA
    ZINC000036622743    		 4 C12 H12 N2 O S InChI=1S/C12H12N2OS/c15-1
    2(10-3-6-13-7-4-10)14-8-5
    -11-2-1-9-16-11/h1-4,6-7,
    9H,5,8H2,(H,14,15);
    MBRRKSONRBUYSE-UHFFFAOYSA-N    		 O=C(NCCc1sccc1)c2ccncc2; c1cc(sc1)CCNC(=
    O)c2ccncc2    		 ~{N}-(2-thiophen-2-ylethyl)pyridine-4-carboxamide
    37493
    SZB
    CHEMBL387762
    ZINC000005133132    		 15 C4 H3 N O2 InChI=1S/C4H3NO2/c6-3-1-2
    -4(7)5-3/h1-2H,(H,5,6,7);
    PEEHTFAAVSWFBL-UHFFFAOYSA-N    		 C1=CC(=O)NC1=O; O=C1NC(=O)C=C1 succinimide;
    pyrrolidine-2,5-dione;
    pyrrole-2,5-dione;
    2,5-pyrrolidinedione
    37494
    SZC
    ZINC000584905687    		 1 C19 H18 F3 N3 O2 S InChI=1S/C19H18F3N3O2S/c2
    0-19(21,22)13-10-8-12(9-1
    1-13)18-23-15-6-3-7-16(17
    (15)24-18)28(26,27)25-14-
    4-1-2-5-14/h3,6-11,14,25H
    ,1-2,4-5H2,(H,23,24);
    BCAADIRANQOVRJ-UHFFFAOYSA-N    		 c1cc2c(c(c1)S(=O)(=O)NC3CCCC3)[nH]c(n2)c
    4ccc(cc4)C(F)(F)F; FC(F)(F)c1ccc(cc1)c2[
    nH]c3c(cccc3[S](=O)(=O)NC4CCCC4)n2    		 N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-4-sulfonamide
    37495
    SZD    		 1 C20 H13 F5 N2 O4 S InChI=1S/C20H13F5N2O4S/c2
    1-13-8-12(9-14(22)10-13)1
    9(28)26-16-2-1-3-18(11-16
    )32(29,30)27-15-4-6-17(7-
    5-15)31-20(23,24)25/h1-11
    ,27H,(H,26,28);
    VSBQYLPAMTYZNU-UHFFFAOYSA-N    		 Fc1cc(F)cc(c1)C(=O)Nc2cccc(c2)[S](=O)(=O
    )Nc3ccc(OC(F)(F)F)cc3; c1cc(cc(c1)S(=O)(
    =O)Nc2ccc(cc2)OC(F)(F)F)NC(=O)c3cc(cc(c3
    )F)F    		 3,5-bis(fluoranyl)-~{N}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide
    37496
    SZE
    ZINC000267774015    		 3 C10 H12 F N3 O InChI=1S/C10H12FN3O/c1-13
    -5-6-14(7-9(13)15)10-8(11
    )3-2-4-12-10/h2-4H,5-7H2,
    1H3;
    LOFSFVFRUNIULW-UHFFFAOYSA-N    		 CN1CCN(CC1=O)c2c(cccn2)F; CN1CCN(CC1=O)c
    2ncccc2F; CN1CC[N@](CC1=O)c2c(cccn2)F    		 4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one;
    4-(3-fluoropyridin-2-yl)-1-methylpiperazin-2-one
    37497
    SZF    		 0 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c1-14
    -11(13(16)17)7-9-8-15(18-
    2)12-6-4-3-5-10(9)12/h3-6
    ,8,11,14H,7H2,1-2H3,(H,16
    ,17)/t11-/m0/s1;
    WVNHXKXDYLJPPY-NSHDSACASA-N    		 CN[CH](Cc1cn(OC)c2ccccc12)C(O)=O; CN[C@@
    H](Cc1cn(c2c1cccc2)OC)C(=O)O; CNC(Cc1cn(
    c2c1cccc2)OC)C(=O)O; CN[C@@H](Cc1cn(OC)c
    2ccccc12)C(O)=O; O=C(O)C(NC)Cc1cn(OC)c2c
    cccc21    		 1-methoxy-N-methyl-L-tryptophan
    37498
    SZG    		 1 C20 H13 Cl F4 N2 O4 S InChI=1S/C20H13ClF4N2O4S/
    c21-17-6-5-16(10-18(17)26
    -19(28)11-7-12(22)9-13(23
    )8-11)32(29,30)27-14-1-3-
    15(4-2-14)31-20(24)25/h1-
    10,20,27H,(H,26,28);
    NAGQOJQGBKEXGZ-UHFFFAOYSA-N    		 FC(F)Oc1ccc(N[S](=O)(=O)c2ccc(Cl)c(NC(=O
    )c3cc(F)cc(F)c3)c2)cc1; c1cc(ccc1NS(=O)(
    =O)c2ccc(c(c2)NC(=O)c3cc(cc(c3)F)F)Cl)OC
    (F)F    		 ~{N}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-phenyl]-3,5-bis(fluoranyl)benzamide
    37499
    SZH    		 2 C13 H25 F3 N2 O9 P2 InChI=1S/C13H25F3N2O9P2/c
    1-9(6-7-26-29(23,24)27-28
    (20,21)22)4-3-5-10(2)8-25
    -12(19)11(18-17)13(14,15)
    16/h6,10-11,18H,3-5,7-8,1
    7H2,1-2H3,(H,23,24)(H2,20
    ,21,22)/b9-6+/t10-,11?/m0
    /s1;
    KFWDKULCUAWZLX-NPZMFMJXSA-N    		 CC(CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)COC(=O)
    C(C(F)(F)F)NN; C[C@@H](CCC/C(=C/CO[P@@](
    =O)(O)OP(=O)(O)O)/C)COC(=O)C(C(F)(F)F)NN
    ; C[CH](CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=
    O)COC(=O)[CH](NN)C(F)(F)F; C[C@@H](CCCC(
    /C)=C/CO[P](O)(=O)O[P](O)(O)=O)COC(=O)[C
    @H](NN)C(F)(F)F    		 (2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazinopropanoate
    37500
    SZI    		 2 C17 H14 B F6 N2 O3 S InChI=1S/C17H14BF6N2O3S/c
    19-16(20,21)11-6-5-10(12(
    7-11)17(22,23)24)8-26-14-
    4-2-1-3-13(14)25-15(26)30
    -9-18(27,28)29/h1-7,27-29
    H,8-9H2;
    KHOQXIARLAATHE-UHFFFAOYSA-N    		 O[B](O)(O)CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(
    F)F)C(F)(F)F; B(CSc1nc2ccccc2n1Cc3ccc(cc
    3C(F)(F)F)C(F)(F)F)(O)(O)O    		 [1-[[2,4-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]sulfanylmethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
    37501
    SZJ    		 1 C20 H14 F4 N2 O4 S InChI=1S/C20H14F4N2O4S/c2
    1-13-8-12(9-14(22)10-13)1
    9(27)25-16-2-1-3-18(11-16
    )31(28,29)26-15-4-6-17(7-
    5-15)30-20(23)24/h1-11,20
    ,26H,(H,25,27);
    RCXBNPJQQXMWGZ-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)OC(F)F)NC
    (=O)c3cc(cc(c3)F)F; FC(F)Oc1ccc(N[S](=O)
    (=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)cc1    		 ~{N}-[3-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]phenyl]-3,5-bis(fluoranyl)benzamide
    37502
    SZK
    CHEMBL1893032
    ZINC000000513479    		 2 C14 H15 N3 O InChI=1S/C14H15N3O/c1-2-1
    7-13-8-4-3-7-12(13)16-14(
    17)15-10-11-6-5-9-18-11/h
    3-9H,2,10H2,1H3,(H,15,16);
    XVKUMXLSEKBYCF-UHFFFAOYSA-N    		 CCn1c(NCc2occc2)nc3ccccc13; CCn1c2ccccc2
    nc1NCc3ccco3    		 (1-ethyl-1H-benzoimidazol-2-yl)-furan-2-ylmethyl-aminee;
    1-ethyl-~{N}-(furan-2-ylmethyl)benzimidazol-2-amine
    37503
    SZL
    CHEMBL305107
    ZINC000004692471    		 1 C6 H6 N4 O InChI=1S/C6H6N4O/c1-11-6-
    4-5(8-2-7-4)9-3-10-6/h2-3
    H,1H3,(H,7,8,9,10);
    GOILPRCCOREWQE-UHFFFAOYSA-N    		 COc1ncnc2[nH]cnc12; COc1c2c([nH]cn2)ncn1 6-METHOXY-9H-PURINE
    37504
    SZN    		 1 C14 H16 N2 O3 InChI=1S/C14H16N2O3/c1-10
    -3-2-4-11(9-10)14(19)15-7
    -8-16-12(17)5-6-13(16)18/
    h2-4,9H,5-8H2,1H3,(H,15,1
    9);
    YVZULSNTKFDGEM-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)NCCN2C(=O)CCC2=O N-[2-(2,5-Dioxopyrrolidin-1-yl)ethyl]-3-methylbenzamide;
    ~{N}-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethyl]-3-methyl-benzamide
    37505
    SZO    		 1 C22 H18 N2 O4 InChI=1S/C22H18N2O4/c1-13
    -15(21(27)20-17(25)8-5-9-
    18(20)26)10-11-16-19(13)2
    2(28)24(12-23-16)14-6-3-2
    -4-7-14/h2-4,6-7,10-12,25
    H,5,8-9H2,1H3;
    YZIDJGZJJXADLD-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C=N2)c3ccccc3)C(=O)C4=
    C(CCCC4=O)O; Cc1c(ccc2N=CN(C(=O)c12)c3cc
    ccc3)C(=O)C4=C(O)CCCC4=O    		 5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
    37506
    SZP    		 1 C20 H12 Cl F5 N2 O4 S InChI=1S/C20H12ClF5N2O4S/
    c21-17-6-5-16(10-18(17)27
    -19(29)11-7-12(22)9-13(23
    )8-11)33(30,31)28-14-1-3-
    15(4-2-14)32-20(24,25)26/
    h1-10,28H,(H,27,29);
    HMZYFFHZWUTOLH-UHFFFAOYSA-N    		 c1cc(ccc1NS(=O)(=O)c2ccc(c(c2)NC(=O)c3cc
    (cc(c3)F)F)Cl)OC(F)(F)F; Fc1cc(F)cc(c1)C
    (=O)Nc2cc(ccc2Cl)[S](=O)(=O)Nc3ccc(OC(F)
    (F)F)cc3; N(S(c1cc(c(Cl)cc1)NC(=O)c2cc(c
    c(c2)F)F)(=O)=O)c3ccc(cc3)OC(F)(F)F    		 N-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide
    37507
    SZQ
    CHEMBL32969
    ZINC000001621053    		 10 C11 H12 O4 InChI=1S/C11H12O4/c1-14-1
    0-7-8(3-5-9(10)12)4-6-11(
    13)15-2/h3-7,12H,1-2H3/b6
    -4+;
    AUJXJFHANFIVKH-GQCTYLIASA-N    		 COc1cc(ccc1O)C=CC(=O)OC; COc1cc(ccc1O)/C
    =C/C(=O)OC; COC(=O)C=Cc1ccc(O)c(OC)c1; C
    OC(=O)\C=C\c1ccc(O)c(OC)c1    		 Trans-methylferulate;
    methyl (~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate
    37508
    SZR    		 0 C5 H7 N O3 InChI=1S/C5H7NO3/c6-3-1-2
    -4(7)5(8)9/h4,7H,1-2H2,(H
    ,8,9)/t4-/m1/s1;
    UKXWUSDTTHLVST-SCSAIBSYSA-N    		 C(CC(C(=O)O)O)C#N; O=C(O)C(O)CCC#N; O[CH
    ](CCC#N)C(O)=O; O[C@H](CCC#N)C(O)=O; C(C
    [C@H](C(=O)O)O)C#N    		 (2R)-4-cyano-2-hydroxybutanoic acid
    37509
    SZS
    CHEMBL4749475    		 2 C17 H22 O9 InChI=1S/C17H22O9/c1-23-1
    7-15(22)16(14(21)11(8-18)
    25-17)26-13(20)7-12(19)24
    -9-10-5-3-2-4-6-10/h2-6,1
    1,14-18,21-22H,7-9H2,1H3/
    t11-,14+,15-,16+,17-/m1/s
    1;
    NMJLHFMLSWSVNI-GNXUOLQESA-N    		 CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)C
    C(=O)OCc2ccccc2)[C@H]1O; CO[C@H]1[C@@H](
    [C@H]([C@H]([C@H](O1)CO)O)OC(=O)CC(=O)OC
    c2ccccc2)O; CO[CH]1O[CH](CO)[CH](O)[CH](
    OC(=O)CC(=O)OCc2ccccc2)[CH]1O; C1(C(O)C(
    C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)OC; C
    OC1C(C(C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc
    2)O    		 methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside
    37510
    SZU
    CHEMBL4596566
    DB17692    		 2 C21 H21 F N6 O2 InChI=1S/C21H21FN6O2/c22-
    14-4-3-9-24-17(14)12-25-2
    1(29)18-13-30-20(28-18)8-
    11-23-10-7-19-26-15-5-1-2
    -6-16(15)27-19/h1-6,9,13,
    23H,7-8,10-12H2,(H,25,29)
    (H,26,27);
    KNYVRFXIVWUGBZ-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)CCNCCc3nc(co3)C(=O)N
    Cc4c(cccn4)F; Fc1cccnc1CNC(=O)c2coc(CCNC
    Cc3[nH]c4ccccc4n3)n2    		 2-[2-[2-(1~{H}-benzimidazol-2-yl)ethylamino]ethyl]-~{N}-[(3-fluoranylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide
    37511
    SZV    		 2 C20 H14 N4 O5 InChI=1S/C20H14N4O5/c25-1
    5-4-2-1-3-13(15)17-18(24-
    8-7-21-10-16(24)23-17)22-
    11-5-6-12(19(26)27)14(9-1
    1)20(28)29/h1-10,22,25H,(
    H,26,27)(H,28,29);
    XBODYKBLJPPTJV-UHFFFAOYSA-N    		 c1ccc(c(c1)c2c(n3ccncc3n2)Nc4ccc(c(c4)C(
    =O)O)C(=O)O)O; c2(c(n1c(cncc1)n2)Nc3ccc(
    c(C(O)=O)c3)C(O)=O)c4c(cccc4)O; OC(=O)c1
    ccc(Nc2n3ccncc3nc2c4ccccc4O)cc1C(O)=O    		 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]amino}benzene-1,2-dicarboxylic acid
    37512
    SZW
    CHEMBL5081917    		 1 C19 H21 Cl N6 InChI=1S/C19H21ClN6/c1-25
    (14-4-2-8-26(11-14)9-3-7-
    21)19-17-15-6-5-13(20)10-
    16(15)24-18(17)22-12-23-1
    9/h5-6,10,12,14H,2-4,8-9,
    11H2,1H3,(H,22,23,24)/t14
    -/m0/s1;
    DLORPOXOKVMFDB-AWEZNQCLSA-N    		 CN(c1c2c3ccc(cc3[nH]c2ncn1)Cl)[C@H]4CCCN
    (C4)CCC#N; CN([C@H]1CCCN(CCC#N)C1)c2ncnc
    3[nH]c4cc(Cl)ccc4c23; CN(c1c2c3ccc(cc3[n
    H]c2ncn1)Cl)C4CCCN(C4)CCC#N; CN([CH]1CCC
    N(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23    		 3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
    37513
    SZX
    ZINC000032912547    		 1 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c13-1
    0(8-7-14-5-6-15-8)12-9-3-
    1-2-4-11-9/h1-4,8H,5-7H2,
    (H,11,12,13)/t8-/m1/s1;
    MYQOETKNJQIOKN-MRVPVSSYSA-N    		 c1ccnc(c1)NC(=O)[C@H]2COCCO2; O=C(Nc1ccc
    cn1)[C@H]2COCCO2; O=C(Nc1ccccn1)C1COCCO1
    ; c1ccnc(c1)NC(=O)C2COCCO2; O=C(Nc1ccccn
    1)[CH]2COCCO2    		 (2R)-N-(pyridin-2-yl)-1,4-dioxane-2-carboxamide
    37514
    SZY
    ZINC000022200301    		 6 C8 H10 N2 O InChI=1S/C8H10N2O/c1-6-3-
    4-9-5-8(6)10-7(2)11/h3-5H
    ,1-2H3,(H,10,11);
    WRPYDRDMRXJIJA-UHFFFAOYSA-N    		 CC(=O)Nc1cnccc1C; c1(ccncc1NC(C)=O)C; Cc
    1ccncc1NC(=O)C    		 N-(4-methylpyridin-3-yl)acetamide
    37515
    SZZ
    ZINC000013527691    		 1 C10 H17 N O9 S2 InChI=1S/C10H17NO9S2/c1-2
    -3-6(11-20-22(16,17)18)21
    -10-9(15)8(14)7(13)5(4-12
    )19-10/h2,5,7-10,12-15H,1
    ,3-4H2,(H,16,17,18)/b11-6
    +/t5-,7-,8+,9-,10+/m1/s1;
    PHZOWSSBXJXFOR-PTGZALFTSA-N    		 C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O
    )O; OC[C@H]1O[C@@H](SC(/CC=C)=N/O[S](O)(
    =O)=O)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1
    O[CH](SC(CC=C)=NO[S](O)(=O)=O)[CH](O)[CH
    ](O)[CH]1O; C=CC/C(=N\OS(=O)(=O)O)/S[C@H
    ]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O    		 Sinigrin
    37516
    T    		 0 C10 H15 N2 O8 P InChI=1/C10H15N2O8P/c1-5-
    3-12(10(15)11-9(5)14)8-2-
    6(13)7(20-8)4-19-21(16,17
    )18/h3,6-8,13H,2,4H2,1H3,
    (H,11,14,15)(H2,16,17,18)
    /t6-,7+,8+/m0/s1/f/h11,16
    -17H;
    GYOZYWVXFNDGLU-IUUZYFMUDD    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O
    2)COP(=O)(O)O)O; CC1=CN(C(=O)NC1=O)[C@H]
    2C[C@@H]([C@H](O2)COP(=O)(O)O)O; CC1=CN(
    [C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C
    (=O)NC1=O; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2
    )COP(=O)(O)O    		 THYMIDINE-5'-MONOPHOSPHATE
    37517
    T00
    ZINC000034191742    		 0 C19 H24 N2 O3 InChI=1S/C19H24N2O3/c20-1
    6(11-14-7-3-1-4-8-14)18(2
    2)13-21-17(19(23)24)12-15
    -9-5-2-6-10-15/h1-10,16-1
    8,21-22H,11-13,20H2,(H,23
    ,24)/t16-,17-,18+/m0/s1;
    CZBXMSVQJQIYRS-OKZBNKHCSA-N    		 N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc2cc
    ccc2)C(O)=O; c1ccc(cc1)CC(C(CNC(Cc2ccccc
    2)C(=O)O)O)N; c1ccc(cc1)C[C@@H]([C@@H](C
    N[C@@H](Cc2ccccc2)C(=O)O)O)N; N[CH](Cc1c
    cccc1)[CH](O)CN[CH](Cc2ccccc2)C(O)=O; O=
    C(O)C(NCC(O)C(N)Cc1ccccc1)Cc2ccccc2    		 N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine
    37518
    T01
    ZINC000043208703    		 1 C20 H25 F N3 O13 P InChI=1S/C20H25FN3O13P/c2
    1-11-3-1-10(2-4-11)17(28)
    23-12(18(29)30)5-7-15(25)
    22-14(20(33)34)9-37-38(35
    ,36)24-13(19(31)32)6-8-16
    (26)27/h1-4,12-14H,5-9H2,
    (H,22,25)(H,23,28)(H,26,2
    7)(H,29,30)(H,31,32)(H,33
    ,34)(H2,24,35,36)/t12-,13
    -,14-/m0/s1;
    MVGKQICKXWWQHS-IHRRRGAJSA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)NC(COP(=O)(NC(CC
    C(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F; c1cc(cc
    c1C(=O)N[C@@H](CCC(=O)N[C@@H](COP(=O)(N[
    C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F;
    OC(=O)CC[CH](N[P](O)(=O)OC[CH](NC(=O)CC
    [CH](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O
    )=O; OC(=O)CC[C@H](N[P](O)(=O)OC[C@H](NC
    (=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O
    )=O)C(O)=O; O=C(c1ccc(F)cc1)NC(C(=O)O)CC
    C(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=
    O)O    		 N-(4-fluorobenzoyl)-L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
    37519
    T02
    CHEMBL4454999    		 1 C17 H16 Cl N3 O2 InChI=1S/C17H16ClN3O2/c1-
    9(2)15-14-13(17(22)23)8-1
    0(3)19-16(14)21(20-15)12-
    6-4-11(18)5-7-12/h4-9H,1-
    3H3,(H,22,23);
    LRMOBVZLNQXLBI-UHFFFAOYSA-N    		 Cc1cc(c2c(nn(c2n1)c3ccc(cc3)Cl)C(C)C)C(=
    O)O; CC(C)c1nn(c2ccc(Cl)cc2)c3nc(C)cc(C(
    O)=O)c13    		 1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    37520
    T03
    CHEMBL568826
    ZINC000000507843    		 1 C9 H8 F N3 S InChI=1S/C9H8FN3S/c10-8-3
    -1-7(2-4-8)5-14-9-11-6-12
    -13-9/h1-4,6H,5H2,(H,11,1
    2,13);
    XLRSDRUBTQOPEY-UHFFFAOYSA-N    		 Fc1ccc(CSc2[nH]cnn2)cc1; c1cc(ccc1CSc2[n
    H]cnn2)F    		 3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
    37521
    T04
    CHEMBL1738901
    ZINC000066166297    		 1 C23 H20 F N3 O6 S2 InChI=1S/C23H20FN3O6S2/c2
    4-16-6-3-13(9-15(16)20(30
    )26-17(22(32)33)7-8-19(28
    )29)11-25-14-4-1-12(2-5-1
    4)10-18-21(31)27-23(34)35
    -18/h1-6,9-10,17,25H,7-8,
    11H2,(H,26,30)(H,28,29)(H
    ,32,33)(H,27,31,34)/b18-1
    0-/t17-/m1/s1;
    NEGUDZMAJDITEM-RMFUMNGISA-N    		 c1cc(ccc1\C=C/2\C(=O)NC(=S)S2)NCc3ccc(c(
    c3)C(=O)NC(CCC(=O)O)C(=O)O)F; OC(=O)CC[C
    H](NC(=O)c1cc(CNc2ccc(cc2)C=C3SC(=S)NC3=
    O)ccc1F)C(O)=O; OC(=O)CC[C@@H](NC(=O)c1c
    c(CNc2ccc(cc2)\C=C3/SC(=S)NC3=O)ccc1F)C(
    O)=O; c1cc(ccc1C=C2C(=O)NC(=S)S2)NCc3ccc
    (c(c3)C(=O)NC(CCC(=O)O)C(=O)O)F    		 2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid
    37522
    T05
    CHEMBL2331741
    ZINC000095590855    		 2 C24 H25 N3 O7 S InChI=1S/C24H25N3O7S/c1-1
    5-5-3-7-18(11-15)34-21-12
    -19(8-9-20(21)23(29)30)35
    (32,33)26-10-4-6-17(14-26
    )27-13-16(2)22(28)25-24(2
    7)31/h3,5,7-9,11-13,17H,4
    ,6,10,14H2,1-2H3,(H,29,30
    )(H,25,28,31)/t17-/m0/s1;
    HYOKWKXYBOKTDO-KRWDZBQOSA-N    		 Cc1cccc(c1)Oc2cc(ccc2C(=O)O)S(=O)(=O)N3C
    CC[C@@H](C3)N4C=C(C(=O)NC4=O)C; Cc1cccc(
    Oc2cc(ccc2C(O)=O)[S](=O)(=O)N3CCC[CH](C3
    )N4C=C(C)C(=O)NC4=O)c1; Cc1cccc(c1)Oc2cc
    (ccc2C(=O)O)S(=O)(=O)N3CCCC(C3)N4C=C(C(=
    O)NC4=O)C; O=S(=O)(c2cc(Oc1cc(ccc1)C)c(C
    (=O)O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4;
    Cc1cccc(Oc2cc(ccc2C(O)=O)[S](=O)(=O)N3CC
    C[C@@H](C3)N4C=C(C)C(=O)NC4=O)c1    		 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid
    37523
    T06
    CHEMBL4440299    		 1 C20 H22 F N3 O2 InChI=1S/C20H22FN3O2/c1-4
    -12(5-2)18-17-16(20(25)26
    )11-14(6-3)22-19(17)24(23
    -18)15-9-7-13(21)8-10-15/
    h7-12H,4-6H2,1-3H3,(H,25,
    26);
    IJUSQKANLCHLHY-UHFFFAOYSA-N    		 CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)=
    O)c13; CCc1cc(c2c(nn(c2n1)c3ccc(cc3)F)C(
    CC)CC)C(=O)O    		 6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    37524
    T07
    CHEMBL569750
    ZINC000018177992    		 1 C9 H8 Cl2 N4 S InChI=1S/C9H8Cl2N4S/c10-6
    -2-1-5(7(11)3-6)4-16-9-13
    -8(12)14-15-9/h1-3H,4H2,(
    H3,12,13,14,15);
    ZOVIHJUPKVOGKF-UHFFFAOYSA-N    		 Nc1[nH]c(SCc2ccc(Cl)cc2Cl)nn1; c1cc(c(cc
    1Cl)Cl)CSc2[nH]c(nn2)N; Clc1ccc(c(Cl)c1)
    CSc2nnc(N)n2    		 5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine
    37525
    T08
    ZINC000095921084    		 1 C26 H38 O5 InChI=1S/C26H38O5/c1-17-1
    2-19(8-10-22(17)30-15-21(
    28)14-27)26(6,7)20-9-11-2
    3(18(2)13-20)31-16-24(29)
    25(3,4)5/h8-13,21,24,27-2
    9H,14-16H2,1-7H3/t21-,24-
    /m0/s1;
    QOQDEYISGNGHKZ-URXFXBBRSA-N    		 Cc1cc(ccc1OC[C@H](CO)O)C(C)(C)c2ccc(c(c2
    )C)OC[C@@H](C(C)(C)C)O; Cc1cc(ccc1OC[C@@
    H](O)CO)C(C)(C)c2ccc(OC[C@H](O)C(C)(C)C)
    c(C)c2; Cc1cc(ccc1OCC(CO)O)C(C)(C)c2ccc(
    c(c2)C)OCC(C(C)(C)C)O; Cc1cc(ccc1OC[CH](
    O)CO)C(C)(C)c2ccc(OC[CH](O)C(C)(C)C)c(C)
    c2; O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)
    c(c2)C)(C)C)CC(O)CO    		 (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol
    37526
    T09    		 0 C9 H19 N O2 InChI=1S/C9H19NO2/c1-3-4-
    5-7(2)6-8(10)9(11)12/h7-8
    H,3-6,10H2,1-2H3,(H,11,12
    )/t7-,8+/m1/s1;
    YPMMOCARISFQBS-SFYZADRCSA-N    		 CCCC[C@@H](C)C[C@@H](C(=O)O)N; CCCCC(C)C
    C(C(=O)O)N; NC(CC(C)CCCC)C(=O)O; CCCC[C@
    @H](C)C[C@H](N)C(O)=O; CCCC[CH](C)C[CH](
    N)C(O)=O    		 (2S,4R)-2-amino-4-methyloctanoic acid
    37527
    T0A
    ZINC000017324969    		 0 C7 H10 N4 O InChI=1S/C7H10N4O/c8-7-10
    -5-4(6(12)11-7)2-1-3-9-5/
    h1-3H2,(H4,8,9,10,11,12);
    PRQFDDYAWVNJMM-UHFFFAOYSA-N    		 NC1=NC2=C(CCCN2)C(=O)N1; C1CC2=C(NC1)N=C
    (NC2=O)N    		 5-deazatetrahydropterin
    37528
    T0B
    CHEMBL423294
    ZINC000002385764    		 2 C23 H27 N5 O4 InChI=1S/C23H27N5O4/c1-30
    -19-12-14-15(13-20(19)31-
    2)25-23(26-21(14)24)28-10
    -9-27(16-6-3-4-7-17(16)28
    )22(29)18-8-5-11-32-18/h5
    ,8,11-13,16-17H,3-4,6-7,9
    -10H2,1-2H3,(H2,24,25,26)
    /t16-,17+/m0/s1;
    XBRXTUGRUXGBPX-DLBZAZTESA-N    		 COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[
    C@@H]34)C(=O)c5occc5; COc1cc2c(cc1OC)nc(
    nc2N)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)c5ccc
    o5; COc1cc2nc(nc(N)c2cc1OC)N3CCN([CH]4CC
    CC[CH]34)C(=O)c5occc5; COc1cc2c(cc1OC)nc
    (nc2N)N3CCN(C4C3CCCC4)C(=O)c5ccco5    		 [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone
    37529
    T0C    		 1 C27 H20 O4 InChI=1S/C27H20O4/c28-25-
    24(19-8-2-1-3-9-19)26(31-
    27(25)29)20-13-15-22(16-1
    4-20)30-17-21-11-6-10-18-
    7-4-5-12-23(18)21/h1-16,2
    6,28H,17H2/t26-/m1/s1;
    TUGRJQUAOWPYSJ-AREMUKBSSA-N    		 c1ccc(cc1)C2=C(C(=O)O[C@@H]2c3ccc(cc3)OC
    c4cccc5c4cccc5)O; OC1=C([C@H](OC1=O)c2cc
    c(OCc3cccc4ccccc34)cc2)c5ccccc5; OC1=C([
    CH](OC1=O)c2ccc(OCc3cccc4ccccc34)cc2)c5c
    cccc5; c1ccc(cc1)C2=C(C(=O)OC2c3ccc(cc3)
    OCc4cccc5c4cccc5)O    		 (2~{R})-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxidanyl-3-phenyl-2~{H}-furan-5-one
    37530
    T0D    		 4 C26 H38 Cl N3 O9 S InChI=1S/C26H38ClN3O9S/c1
    -15(2)11-20(30-25(34)38-1
    4-26(4,5)18-7-6-8-19(27)1
    3-18)23(33)29-21(12-17-9-
    10-28-22(17)32)24(39-16(3
    )31)40(35,36)37/h6-8,13,1
    5,17,20-21,24H,9-12,14H2,
    1-5H3,(H,28,32)(H,29,33)(
    H,30,34)(H,35,36,37)/t17-
    ,20-,21-,24+/m0/s1;
    VMQGICNJRCGQME-COFNMNJVSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(OC(=O)C)S(=
    O)(=O)O)NC(=O)OCC(C)(C)c2cccc(c2)Cl; CC(
    C)C[CH](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O
    )N[CH](C[CH]2CCNC2=O)[CH](OC(C)=O)[S](O)
    (=O)=O; CC(COC(=O)NC(CC(C)C)C(NC(C(OC(C)
    =O)S(=O)(=O)O)CC1CCNC1=O)=O)(C)c2cc(ccc2
    )Cl; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1C
    CNC1=O)[C@H](OC(=O)C)S(=O)(=O)O)NC(=O)OC
    C(C)(C)c2cccc(c2)Cl; CC(C)C[C@H](NC(=O)O
    CC(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H
    ]2CCNC2=O)[C@H](OC(C)=O)[S](O)(=O)=O    		 (2~{S})-~{N}-[(1~{R})-1-[bis($l^{1}-oxidanyl)-methoxy-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[[2-(3-chlorophenyl)-2-methyl-propoxy]-oxidanylidene-methyl]amino]-4-methyl-pentanamide
    37531
    T0E
    CHEMBL4090144    		 1 C24 H25 F N4 O4 InChI=1S/C24H25FN4O4/c25-
    21-3-1-15(9-20(21)24(30)2
    7-12-17-5-8-28-29-17)19-6
    -7-26-11-16(19)13-31-18-2
    -4-22-23(10-18)33-14-32-2
    2/h1-5,8-10,16,19,26H,6-7
    ,11-14H2,(H,27,30)(H,28,2
    9)/t16-,19-/m0/s1;
    XQUKEAYUAYTIBV-LPHOPBHVSA-N    		 c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OCO4)C(=O
    )NCc5ccn[nH]5)F; Fc1ccc(cc1C(=O)NCc2[nH]
    ncc2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4; c1cc
    (c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4
    )C(=O)NCc5ccn[nH]5)F; O=C(NCc1ccnn1)c2c(
    F)ccc(c2)C5C(COc4cc3OCOc3cc4)CNCC5; Fc1c
    cc(cc1C(=O)NCc2[nH]ncc2)[C@@H]3CCNC[C@H]
    3COc4ccc5OCOc5c4    		 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(1H-pyrazol-5-yl)methyl]benzamide
    37532
    T0F    		 1 C24 H20 Cl F2 N5 O InChI=1S/C24H20ClF2N5O/c1
    -31-22(33)18-12-32(21-16(
    6-4-10-29-21)15-5-2-3-7-1
    9(15)25)13-24(18,30-23(31
    )28)17-11-14(26)8-9-20(17
    )27/h2-11,18H,12-13H2,1H3
    ,(H2,28,30)/t18-,24+/m0/s
    1;
    FCCKGIKLSVNPII-MHECFPHRSA-N    		 CN1C(=O)C2CN(CC2(NC1=N)c3cc(ccc3F)F)c4c(
    cccn4)c5ccccc5Cl; [H]/N=C/1\N[C@]2(CN(C[
    C@H]2C(=O)N1C)c3c(cccn3)c4ccccc4Cl)c5cc(
    ccc5F)F; CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c
    3ncccc3c4ccccc4Cl)c5cc(F)ccc5F; Clc1cccc
    c1c1cccnc1N1CC2(NC(=N)N(C)C(=O)C2C1)c1cc
    (F)ccc1F; CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3
    ncccc3c4ccccc4Cl)c5cc(F)ccc5F    		 (2E,4aR,7aS)-6-[(3M)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
    37533
    T0H    		 1 C27 H40 O3 InChI=1S/C27H40O3/c1-19-2
    1(17-23(28)18-25(19)29)12
    -11-20-9-8-16-27(4)22(13-
    14-24(20)27)10-6-5-7-15-2
    6(2,3)30/h6,11-12,23-25,2
    8-30H,1,5,7-9,13-18H2,2-4
    H3/b20-11+,21-12-/t10?,23
    -,24+,25+,27-/m1/s1;
    ZUEJBGWNHJHNIO-PIOXGFLRSA-N    		 CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2=C=C
    CCCC(C)(C)O; CC(C)(O)CCC[CH]=[C]=[C]1CC[
    CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3
    =C; CC(C)(O)CCC[CH]=[C@@]=[C]1CC[C@H]2C(
    /CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C
    3=C; C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H
    ](C3=C)O)O)/[C@@H]1CCC2=C=CCCCC(C)(C)O    		 (1R,3S,Z)-5-(2-((3aS,7aS,E)-1-(6-hydroxy-6-methylhept-1-en-1-ylidene)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol;
    (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-(6-methyl-6-oxidanyl-hept-1-enylidene)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    37534
    T0I
    ZINC000066166428    		 0 C12 H13 N3 O4 InChI=1S/C12H13N3O4/c13-8
    (12(18)19)3-7-4-9(11(17)5
    -10(7)16)15-2-1-14-6-15/h
    1-2,4-6,8,16-17H,3,13H2,(
    H,18,19)/t8-/m0/s1;
    DUYCPVVOPMGSFC-QMMMGPOBSA-N    		 N[CH](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O; c1c
    n(cn1)c2cc(c(cc2O)O)CC(C(=O)O)N; c1cn(cn
    1)c2cc(c(cc2O)O)C[C@@H](C(=O)O)N; N[C@@H
    ](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O    		 (2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid
    37535
    T0J
    CHEMBL1569611
    ZINC000000249866    		 2 C13 H17 N3 O2 InChI=1S/C13H17N3O2/c14-1
    2(17)10-6-8-16(9-7-10)13(
    18)15-11-4-2-1-3-5-11/h1-
    5,10H,6-9H2,(H2,14,17)(H,
    15,18);
    OSBGPHZLIBZPGJ-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)N2CCC(CC2)C(=O)N; NC(=O)
    C1CCN(CC1)C(=O)Nc2ccccc2; C(N1CCC(C(N)=O
    )CC1)(Nc2ccccc2)=O    		 N~1~-phenylpiperidine-1,4-dicarboxamide
    37536
    T0K    		 1 C33 H36 N4 O2 S InChI=1S/C33H36N4O2S/c38-
    32(16-15-28-13-7-18-34-23
    -28)37-30(21-26-9-3-1-4-1
    0-26)25-40-31(22-27-11-5-
    2-6-12-27)33(39)36-20-17-
    29-14-8-19-35-24-29/h1-14
    ,18-19,23-24,30-31H,15-17
    ,20-22,25H2,(H,36,39)(H,3
    7,38)/t30-,31-/m0/s1;
    POMNLMWVULGBRT-CONSDPRKSA-N    		 c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3ccc
    nc3)NC(=O)CCc4cccnc4; O=C(CCc1cccnc1)N[C
    @H](CS[C@@H](Cc2ccccc2)C(=O)NCCc3cccnc3)
    Cc4ccccc4; O=C(CCc1cccnc1)NC(Cc1ccccc1)C
    SC(Cc1ccccc1)C(=O)NCCc1cccnc1; c1ccc(cc1
    )C[C@@H](CS[C@@H](Cc2ccccc2)C(=O)NCCc3cc
    cnc3)NC(=O)CCc4cccnc4; O=C(CCc1cccnc1)N[
    CH](CS[CH](Cc2ccccc2)C(=O)NCCc3cccnc3)Cc
    4ccccc4    		 (2S)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide
    37537
    T0L    		 1 C16 H9 Cl N2 O2 InChI=1S/C16H9ClN2O2/c17-
    14-2-1-9(5-11(14)8-18)13-
    6-10(16(20)21)7-15-12(13)
    3-4-19-15/h1-7,19H,(H,20,
    21);
    LOEVXPKFXLHBHC-UHFFFAOYSA-N    		 OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)c(c3)C#
    N; c1cc(c(cc1c2cc(cc3c2cc[nH]3)C(=O)O)C#
    N)Cl    		 4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid
    37538
    T0M    		 0 C9 H10 Hg O2 S InChI=1S/C7H6O2S.C2H5.Hg/
    c8-7(9)5-3-1-2-4-6(5)10;1
    -2;/h1-4,10H,(H,8,9);1H2,
    2H3;/q;;+1/p-1;
    HXQVQGWHFRNKMS-UHFFFAOYSA-M    		 O=C(O)c1ccccc1S[Hg]CC; CC[Hg]Sc1ccccc1C(
    O)=O; CC[Hg]Sc1ccccc1C(=O)O    		 Thiomersal
    37539
    T0N    		 0 C15 H26 N5 O7 P InChI=1S/C15H26N5O7P/c1-9
    -7-20(15(23)16-13(9)22)12
    -6-10(21)11(27-12)8-26-28
    (24,25)17-14-18(2)4-5-19(
    14)3/h7,10-12,14,21H,4-6,
    8H2,1-3H3,(H,16,22,23)(H2
    ,17,24,25)/t10-,11+,12+/m
    0/s1;
    NZONXHNEUWVHKC-QJPTWQEYSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )COP(=O)(NC3N(CCN3C)C)O)O; CC1=CN(C(=O)N
    C1=O)C2CC(C(O2)COP(=O)(NC3N(CCN3C)C)O)O;
    CN1CCN(C)C1N[P](O)(=O)OC[CH]2O[CH](C[CH
    ]2O)N3C=C(C)C(=O)NC3=O; CN1CCN(C)C1N[P](
    O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C
    (=O)NC3=O    		 ~{N}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidic acid;
    phosphoryl thymidine moiety, Rp-diastereomer
    37540
    T0O
    ZINC000004771902    		 3 C3 H3 Cl N2 InChI=1S/C3H3ClN2/c4-3-1-
    5-2-6-3/h1-2H,(H,5,6);
    BQRBAXFOPZRMCU-UHFFFAOYSA-N    		 c1c([nH]cn1)Cl; Clc1[nH]cnc1; Clc1cnc[NH
    ]1    		 5-chloro-1H-imidazole
    37541
    T0P    		 0 C18 H20 F N5 O8 P InChI=1S/C18H20FN5O8P/c19
    -12-14(26)11(7-31-33(28,2
    9)30)32-17(12)24-8-23(6-1
    0(25)9-4-2-1-3-5-9)13-15(
    24)21-18(20)22-16(13)27/h
    1-5,8,11-12,14,17,26H,6-7
    H2,(H2,28,29,30)(H3,20,21
    ,22,27)/t11-,12+,14-,17-/
    m1/s1;
    RRUAIQFWCYLDFU-DMVWFOPNSA-N    		 c1ccc(cc1)C(=O)CN2C=[N](C3=C2C(=O)NC(=N3
    )N)C4C(C(C(O4)COP(=O)(O)O)O)F; c1ccc(cc1
    )C(=O)CN2C=[N](C3=C2C(=O)NC(=N3)N)[C@H]4
    [C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F; N
    C1=Nc2c(n(CC(=O)c3ccccc3)c[n]2[C@@H]4O[C
    @H](CO[P](O)(O)=O)[C@@H](O)[C@@H]4F)C(=O
    )N1; NC1=Nc2c(n(CC(=O)c3ccccc3)c[n]2[CH]
    4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4F)C(=O)
    N1    		 [(2~{R},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-7-phenacyl-1~{H}-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    37542
    T0Q    		 0 C15 H26 N5 O7 P InChI=1S/C15H26N5O7P/c1-9
    -7-20(15(23)16-13(9)22)12
    -6-10(21)11(27-12)8-26-28
    (24,25)17-14-18(2)4-5-19(
    14)3/h7,10-12,14,21H,4-6,
    8H2,1-3H3,(H,16,22,23)(H2
    ,17,24,25)/t10-,11+,12+/m
    0/s1;
    NZONXHNEUWVHKC-QJPTWQEYSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )COP(=O)(NC3N(CCN3C)C)O)O; CC1=CN(C(=O)N
    C1=O)C2CC(C(O2)COP(=O)(NC3N(CCN3C)C)O)O;
    CN1CCN(C)C1N[P](O)(=O)OC[CH]2O[CH](C[CH
    ]2O)N3C=C(C)C(=O)NC3=O; CN1CCN(C)C1N[P](
    O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C
    (=O)NC3=O    		 ~{N}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidic acid;
    phosphoryl thymidine moiety, Sp-diastereomer
    37543
    T0R
    CHEMBL1655
    DB00539
    ZINC000012404516    		 2 C26 H28 Cl N O InChI=1S/C26H28ClNO/c1-28
    (2)19-20-29-24-15-13-23(1
    4-16-24)26(22-11-7-4-8-12
    -22)25(17-18-27)21-9-5-3-
    6-10-21/h3-16H,17-20H2,1-
    2H3/b26-25-;
    XFCLJVABOIYOMF-QPLCGJKRSA-N    		 CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)
    /c3ccccc3; c3cc(C(=C(/CCCl)c1ccccc1)/c2c
    cccc2)ccc3OCCN(C)C; CN(C)CCOc1ccc(cc1)C(
    =C(CCCl)c2ccccc2)c3ccccc3; CN(C)CCOc1ccc
    (cc1)C(=C(/CCCl)c2ccccc2)/c3ccccc3    		 Toremifene
    37544
    T0S
    CHEMBL72962
    ZINC000001655993    		 2 C9 H12 N2 O3 S InChI=1S/C9H12N2O3S/c1-7(
    12)11-6-8-2-4-9(5-3-8)15(
    10,13)14/h2-5H,6H2,1H3,(H
    ,11,12)(H2,10,13,14);
    AHQONKCJXWTTOW-UHFFFAOYSA-N    		 CC(=O)NCc1ccc(cc1)S(=O)(=O)N; CC(=O)NCc1
    ccc(cc1)[S](N)(=O)=O; c1c(ccc(CNC(C)=O)c
    1)S(N)(=O)=O    		 N-[(4-sulfamoylphenyl)methyl]acetamide
    37545
    T0T
    ZINC000263620779    		 0 C19 H22 N O6 P InChI=1S/C19H22NO6P/c20-1
    6-4-2-1-3-14(16)8-5-13-6-
    9-15(10-7-13)18-11-17(21)
    19(26-18)12-25-27(22,23)2
    4/h1-10,17-19,21H,11-12,2
    0H2,(H2,22,23,24)/b8-5+/t
    17-,18+,19+/m0/s1;
    NAVOUHWZGHPJBG-YOKLGZCWSA-N    		 Nc1ccccc1C=Cc2ccc(cc2)[CH]3C[CH](O)[CH](
    CO[P](O)(O)=O)O3; O=P(O)(OCC3OC(c2ccc(\C
    =C\c1ccccc1N)cc2)CC3O)O; Nc1ccccc1/C=C/c
    2ccc(cc2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(
    O)=O)O3; c1ccc(c(c1)/C=C/c2ccc(cc2)[C@H]
    3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; c1ccc
    (c(c1)C=Cc2ccc(cc2)C3CC(C(O3)COP(=O)(O)O
    )O)N    		 (1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphonato-D-erythro-pentitol
    37546
    T0U
    CHEMBL138061
    ZINC000000136152    		 2 C13 H12 O2 InChI=1S/C13H12O2/c14-12-
    5-1-10(2-6-12)9-11-3-7-13
    (15)8-4-11/h1-8,14-15H,9H
    2;
    PXKLMJQFEQBVLD-UHFFFAOYSA-N    		 Oc1ccc(Cc2ccc(O)cc2)cc1; c1cc(ccc1Cc2ccc
    (cc2)O)O    		 4,4'-methylenediphenol;
    Bisphenol F
    37547
    T0V
    ZINC000000268556    		 2 C12 H12 F N O InChI=1S/C12H12FNO/c13-11
    -4-1-3-10(7-11)8-14-9-12-
    5-2-6-15-12/h1-7,14H,8-9H
    2;
    AFHNQIFVWMDQAM-UHFFFAOYSA-N    		 c2(CNCc1cc(F)ccc1)occc2; Fc1cccc(CNCc2oc
    cc2)c1; c1cc(cc(c1)F)CNCc2ccco2    		 1-(3-fluorophenyl)-N-[(furan-2-yl)methyl]methanamine
    37548
    T0W    		 1 C15 H16 N4 O2 InChI=1S/C15H16N4O2/c1-2-
    18(9-12-7-8-21-11-12)15(2
    0)10-19-14-6-4-3-5-13(14)
    16-17-19/h3-8,11H,2,9-10H
    2,1H3;
    IKYIQYHISJXELQ-UHFFFAOYSA-N    		 CCN(Cc1ccoc1)C(=O)Cn2c3ccccc3nn2; CCN(Cc
    1cocc1)C(=O)Cn2nnc3ccccc23    		 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide;
    2-(1H-1,2,3-benzotriazol-1-yl)-N-ethyl-N-[(furan-3-yl)methyl]acetamide
    37549
    T0X    		 1 C17 H11 Cl N2 O2 InChI=1S/C17H11ClN2O2/c1-
    9-13(17(21)22)7-14(12-4-5
    -20-16(9)12)10-2-3-15(18)
    11(6-10)8-19/h2-7,20H,1H3
    ,(H,21,22);
    WKRMVDGCONSBRA-UHFFFAOYSA-N    		 Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)C#N)Cl)C(
    =O)O; Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)
    c(c3)C#N    		 4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid
    37550
    T0Y
    ZINC000000200753    		 7 C10 H15 N O S InChI=1S/C10H15NOS/c12-10
    -1-4-11(5-2-10)7-9-3-6-13
    -8-9/h3,6,8,10,12H,1-2,4-
    5,7H2;
    JQJVNJKLFUBEBG-UHFFFAOYSA-N    		 OC1CCN(CC1)Cc2cscc2; C1CN(CCC1O)Cc2cscc2
    ; c1cscc1CN2CCC(CC2)O    		 1-[(thiophen-3-yl)methyl]piperidin-4-ol
    37551
    T10
    CHEMBL261723
    DB01871
    ZINC000012501255    		 1 C27 H28 N2 O5 InChI=1S/C27H28N2O5/c30-1
    8-25(31)23(16-20-10-4-1-5
    -11-20)28-26(32)24(17-21-
    12-6-2-7-13-21)29-27(33)3
    4-19-22-14-8-3-9-15-22/h1
    -15,23-24,30H,16-19H2,(H,
    28,32)(H,29,33)/t23-,24-/
    m0/s1;
    OACUXIVGLLCILS-ZEQRLZLVSA-N    		 c1ccc(cc1)C[C@@H](C(=O)CO)NC(=O)[C@H](Cc
    2ccccc2)NC(=O)OCc3ccccc3; O=C(CO)C(NC(=O
    )C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc3ccccc3;
    OCC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccc
    cc2)NC(=O)OCc3ccccc3; c1ccc(cc1)CC(C(=O)
    CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3; O
    CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc
    cc2)NC(=O)OCc3ccccc3    		 [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER
    37552
    T11
    ZINC000024981807    		 1 C11 H12 F3 N3 O2 InChI=1S/C11H12F3N3O2/c12
    -11(13,14)10(16-17-10)7-3
    -1-6(2-4-7)5-8(15)9(18)19
    /h1-4,8,16-17H,5,15H2,(H,
    18,19)/t8-/m0/s1;
    XCRAOXMHVJUSSJ-QMMMGPOBSA-N    		 c1cc(ccc1C[C@@H](C(=O)O)N)C2(NN2)C(F)(F)
    F; N[CH](Cc1ccc(cc1)C2(NN2)C(F)(F)F)C(O)
    =O; N[C@@H](Cc1ccc(cc1)C2(NN2)C(F)(F)F)C
    (O)=O; c1cc(ccc1CC(C(=O)O)N)C2(NN2)C(F)(
    F)F; O=C(O)C(N)Cc1ccc(cc1)C2(NN2)C(F)(F)
    F    		 4-[3-(TRIFLUOROMETHYL)DIAZIRIDIN-3-YL]-L-PHENYLALANINE
    37553
    T12
    CHEMBL1236126
    DB08590    		 4 C22 H24 N4 O6 InChI=1S/C22H24N4O6/c1-22
    (2,3)20(29)32-16-8-9-18-1
    7(13-16)23-21(25(18)10-5-
    11-27)24-19(28)14-6-4-7-1
    5(12-14)26(30)31/h4,6-9,1
    2-13,27H,5,10-11H2,1-3H3,
    (H,23,24,28);
    CEAYRKIZESVQSN-UHFFFAOYSA-N    		 CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3ccc
    c(c3)[N+]([O-])=O)nc2c1; [O-][N+](=O)c1c
    ccc(c1)C(=O)Nc3nc2cc(OC(=O)C(C)(C)C)ccc2
    n3CCCO; CC(C)(C)C(=O)Oc1ccc2c(c1)nc(n2CC
    CO)NC(=O)c3cccc(c3)[N+](=O)[O-]    		 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE
    37554
    T13
    CHEMBL79280
    DB16103    		 7 C13 H7 F6 N O3 S InChI=1S/C13H7F6NO3S/c1-2
    3-7-3-2-5(4-6(7)14)20-24(
    21,22)13-11(18)9(16)8(15)
    10(17)12(13)19/h2-4,20H,1
    H3;
    ROZCIVXTLACYNY-UHFFFAOYSA-N    		 COc1ccc(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2
    F)cc1F; COc1ccc(cc1F)NS(=O)(=O)c2c(c(c(c
    (c2F)F)F)F)F; Fc1cc(ccc1OC)NS(=O)(=O)c2c
    (F)c(F)c(F)c(F)c2F    		 2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
    37555
    T14
    CHEMBL1650511
    ZINC000066100415    		 20 C23 H19 F6 N3 O InChI=1S/C23H19F6N3O/c24-
    22(25,26)15-7-3-2-6-14(15
    )13-10-16(23(27,28)29)19-
    17(11-13)30-20(31-19)18-1
    2-21(33-32-18)8-4-1-5-9-2
    1/h2-3,6-7,10-11H,1,4-5,8
    -9,12H2,(H,30,31);
    VSMFCZZEKTVDHM-UHFFFAOYSA-N    		 FC(F)(F)c1cc(cc2nc([nH]c12)C3=NOC4(CCCCC
    4)C3)c5ccccc5C(F)(F)F; C(F)(F)(c1ccccc1c
    5cc(C(F)(F)F)c4nc(C=2CC3(ON=2)CCCCC3)nc4
    c5)F; c1ccc(c(c1)c2cc(c3c(c2)nc([nH]3)C4
    =NOC5(C4)CCCCC5)C(F)(F)F)C(F)(F)F    		 3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene
    37556
    T15
    ZINC000003814076    		 1 C26 H34 N6 O5 S InChI=1S/C26H34N6O5S/c1-1
    8-11-12-21(30-38(36,37)16
    -20-9-7-6-8-10-20)25(35)3
    2(18)15-23(33)27-13-22-19
    (2)28-17-31(22)14-24(34)2
    9-26(3,4)5/h6-12,17,30H,1
    3-16H2,1-5H3,(H,27,33)(H,
    29,34);
    JIBFIIUWYBXSQB-UHFFFAOYSA-N    		 Cc1c(n(cn1)CC(=O)NC(C)(C)C)CNC(=O)CN2C(=
    CC=C(C2=O)NS(=O)(=O)Cc3ccccc3)C; CC1=CC=
    C(N[S](=O)(=O)Cc2ccccc2)C(=O)N1CC(=O)NCc
    3n(CC(=O)NC(C)(C)C)cnc3C; O=C(NC(C)(C)C)
    Cn1c(c(nc1)C)CNC(=O)CN3C(=CC=C(NS(=O)(=O
    )Cc2ccccc2)C3=O)C    		 2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide
    37557
    T16
    ZINC000263621081    		 1 C23 H32 B Br2 N3 O6 InChI=1S/C23H32BBr2N3O6/c
    25-20(26)12-11-19(24(34)3
    5)28-22(32)18-9-6-13-29(1
    8)23(33)17(15-16-7-2-1-3-
    8-16)27-21(31)10-4-5-14-3
    0/h1-3,7-8,14,17-20,34-35
    H,4-6,9-13,15H2,(H,27,31)
    (H,28,32)/t17-,18-,19-/m0
    /s1;
    UBBUVYGQLRDKJX-FHWLQOOXSA-N    		 B([C@H](CCC(Br)Br)NC(=O)[C@@H]1CCCN1C(=O
    )[C@H](Cc2ccccc2)NC(=O)CCCC=O)(O)O; OB(O
    )[CH](CCC(Br)Br)NC(=O)[CH]1CCCN1C(=O)[CH
    ](Cc2ccccc2)NC(=O)CCCC=O; O=C(NC(B(O)O)C
    CC(Br)Br)C2N(C(=O)C(NC(=O)CCCC=O)Cc1cccc
    c1)CCC2; B(C(CCC(Br)Br)NC(=O)C1CCCN1C(=O
    )C(Cc2ccccc2)NC(=O)CCCC=O)(O)O; OB(O)[C@
    H](CCC(Br)Br)NC(=O)[C@@H]1CCCN1C(=O)[C@H
    ](Cc2ccccc2)NC(=O)CCCC=O    		 BOROLOG2
    37558
    T17
    ZINC000263620584    		 0 C42 H68 N6 O13 InChI=1S/C42H68N6O13/c1-1
    2-30-42(8)36(48(40(56)61-
    42)18-14-17-47-22-28(44-4
    5-47)15-13-16-31(49)43-21
    -32(50)51)25(4)33(52)23(2
    )20-41(7,57-11)37(26(5)34
    (53)27(6)38(55)59-30)60-3
    9-35(54)29(46(9)10)19-24(
    3)58-39/h22-27,29-30,35-3
    7,39,54H,12-21H2,1-11H3,(
    H,43,49)(H,50,51)/t23-,24
    -,25+,26+,27-,29+,30-,35-
    ,36-,37-,39+,41-,42-/m1/s
    1;
    IZFIBXJYIMLBTB-UMEUCHJCSA-N    		 CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)
    C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C
    (=O)O2)CCCn4cc(nn4)CCCC(=O)NCC(=O)O)C; C
    C[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[CH
    ]2O[CH](C)C[CH]([CH]2O)N(C)C)[C](C)(C[CH
    ](C)C(=O)[CH](C)[CH]3N(CCCn4cc(CCCC(=O)N
    CC(O)=O)nn4)C(=O)O[C]13C)OC; CC[C@H]1OC(
    =O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O
    [C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C
    [C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCn4cc(CC
    CC(=O)NCC(O)=O)nn4)C(=O)O[C@]13C)OC; O=C
    (O)CNC(=O)CCCc1nnn(c1)CCCN3C(=O)OC4(C(OC
    (=O)C(C(=O)C(C(OC2OC(C)CC(N(C)C)C2O)C(OC
    )(C)CC(C(=O)C(C)C34)C)C)C)CC)C; CC[C@@H]
    1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@](
    [C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@
    H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O
    C)C)C)N(C(=O)O2)CCCn4cc(nn4)CCCC(=O)NCC(
    =O)O)C    		 {[4-(1-{3-[(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxododecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]propyl}-1H-1,2,3-triazol-4-yl)butanoyl]amino}acetic acid
    37559
    T18
    CHEMBL497075
    ZINC000101655836    		 2 C25 H19 F2 N3 O6 S2 InChI=1S/C25H19F2N3O6S2/c
    1-37(33,34)29-17-7-8-19-2
    2(11-17)38(35,36)13-20(28
    -19)23-24(31)18-10-16(27)
    6-9-21(18)30(25(23)32)12-
    14-2-4-15(26)5-3-14/h2-11
    ,13,28-29,31H,12H2,1H3;
    SNCZSOMZWKLZNB-UHFFFAOYSA-N    		 Fc1ccc(cc1)CN4c5ccc(F)cc5C(O)=C(C=3Nc2c(
    cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)C4=O; CS
    (=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(N2)C3=C
    (c4cc(ccc4N(C3=O)Cc5ccc(cc5)F)F)O; C[S](
    =O)(=O)Nc1ccc2NC(=C[S](=O)(=O)c2c1)C3=C(
    O)c4cc(F)ccc4N(Cc5ccc(F)cc5)C3=O    		 N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
    37560
    T19
    ZINC000195751136    		 1 C32 H34 B N3 O6 InChI=1S/C32H34BN3O6/c1-2
    2(2)29(33(40)41)35-30(37)
    26-19-12-20-36(26)31(38)2
    8(34-32(39)42-21-23-13-6-
    3-7-14-23)27(24-15-8-4-9-
    16-24)25-17-10-5-11-18-25
    /h3-20,22,27-29,40-41H,21
    H2,1-2H3,(H,34,39)(H,35,3
    7)/t28-,29+/m1/s1;
    HDJOUHBCHJHXKC-WDYNHAJCSA-N    		 O=C(c4cccn4C(=O)C(NC(=O)OCc1ccccc1)C(c2c
    cccc2)c3ccccc3)NC(B(O)O)C(C)C; CC(C)[C@H
    ](NC(=O)c1cccn1C(=O)[C@H](NC(=O)OCc2cccc
    c2)C(c3ccccc3)c4ccccc4)B(O)O; B(C(C(C)C)
    NC(=O)c1cccn1C(=O)C(C(c2ccccc2)c3ccccc3)
    NC(=O)OCc4ccccc4)(O)O; CC(C)[CH](NC(=O)c
    1cccn1C(=O)[CH](NC(=O)OCc2ccccc2)C(c3ccc
    cc3)c4ccccc4)B(O)O; B([C@H](C(C)C)NC(=O)
    c1cccn1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)N
    C(=O)OCc4ccccc4)(O)O    		 PHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-DIPHENYLMETHYL)METHY-PRO-BOROVAL
    37561
    T1A    		 0 C8 H20 As InChI=1S/C8H20As/c1-5-9(6
    -2,7-3)8-4/h5-8H2,1-4H3/q
    +1;
    BFWXBFLSSRYKCS-UHFFFAOYSA-N    		 CC[As+](CC)(CC)CC TETRAETHYLARSONIUM ION
    37562
    T1B    		 2 C12 H13 N5 InChI=1S/C12H13N5/c1-3-8-
    4-5-9-10(6-8)15-12(14-9)1
    1-7-13-16-17(11)2/h4-7H,3
    H2,1-2H3,(H,14,15);
    ODOFHRIEFOAOCH-UHFFFAOYSA-N    		 CCc1ccc2[nH]c(nc2c1)c3cnnn3C; CCc1ccc2c(
    c1)nc([nH]2)c3cnnn3C    		 5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole
    37563
    T1C    		 17 C29 H41 N5 O8 InChI=1S/C29H39N5O8/c1-28
    (2,3)31-11-17(35)32-15-10
    -16(33(4)5)13-8-12-9-14-2
    1(34(6)7)24(38)20(27(30)4
    1)26(40)29(14,42)25(39)18
    (12)23(37)19(13)22(15)36/
    h10,12,14,21,31,36,38-39,
    42H,8-9,11H2,1-7H3,(H2,30
    ,41)(H,32,35)/p+2/t12-,14
    -,21-,29-/m0/s1;
    FPZLLRFZJZRHSY-HJYUBDRYSA-P    		 CC(C)(C)NCC(=O)Nc1cc(c2c(c1O)C(=O)C3=C([
    C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O)
    C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C; C[NH+]
    (C)[CH]1[CH]2C[CH]3Cc4c(cc(NC(=O)CNC(C)(
    C)C)c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O
    )C(N)=O)[NH+](C)C; CC(C)(C)NCC(=O)Nc1cc(
    c2c(c1O)C(=O)C3=C(C4(C(CC3C2)C(C(=C(C4=O
    )C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C; C[NH+
    ](C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)C
    NC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O
    )C(=C1O)C(N)=O)[NH+](C)C; O=C2C1=C(O)C4(
    O)C(=O)C(=C(O)C(C4CC1Cc3c2c(O)c(NC(=O)CN
    C(C)(C)C)cc3[NH+](C)C)[NH+](C)C)C(=O)N    		 TIGECYCLINE
    37564
    T1D
    CHEMBL193233
    DB08591
    ZINC000006406655    		 1 C15 H14 N2 O4 S InChI=1S/C15H14N2O4S/c1-2
    1-14-8-7-12(11-5-3-2-4-6-
    11)9-13(14)17-10-15(18)16
    -22(17,19)20/h2-9H,10H2,1
    H3,(H,16,18);
    IGXKSKWHHHYBFM-UHFFFAOYSA-N    		 O=S3(=O)NC(=O)CN3c2c(OC)ccc(c1ccccc1)c2;
    COc1ccc(cc1N2CC(=O)N[S]2(=O)=O)c3ccccc3
    ; COc1ccc(cc1N2CC(=O)NS2(=O)=O)c3ccccc3    		 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE
    37565
    T1E
    CHEMBL5183551
    ZINC000096484086    		 0 C16 H26 N4 O2 InChI=1S/C16H26N4O2/c1-17
    -16(18-2)19-12-5-7-20(8-6
    -12)13-9-14(21-3)11-15(10
    -13)22-4/h9-12H,5-8H2,1-4
    H3,(H2,17,18,19);
    NEBYSUCGTBALOK-UHFFFAOYSA-N    		 CNC(=NC)NC1CCN(CC1)c2cc(cc(c2)OC)OC; CNC
    (NC1CCN(CC1)c2cc(OC)cc(OC)c2)=NC; CN/C(=
    N/C)/NC1CCN(CC1)c2cc(cc(c2)OC)OC    		 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine
    37566
    T1F    		 2 C40 H45 N7 O4 InChI=1S/C40H45N7O4/c1-25
    -14-16-27(17-15-25)35(31-
    23-47(29-10-5-6-11-29)43-
    34(31)30-12-7-4-9-26(30)2
    )45-22-8-13-32(37(45)49)4
    6-24-33(44(3)39(46)51)36(
    48)42-40-20-18-28(19-21-4
    0)41-38(40)50/h4,7-9,12-1
    7,22-23,28-29,33,35H,5-6,
    10-11,18-21,24H2,1-3H3,(H
    ,41,50)(H,42,48)/t28-,33-
    ,35+,40-/m1/s1;
    GUMPNBZZBQKOPS-KFTXPEDNSA-N    		 CN1[CH](CN(C1=O)C2=CC=CN([CH](c3ccc(C)cc
    3)c4cn(nc4c5ccccc5C)C6CCCC6)C2=O)C(=O)NC
    78CCC(CC7)NC8=O; Cc1ccc(cc1)[C@@H](c2cn(
    nc2c3ccccc3C)C4CCCC4)N5C=CC=C(C5=O)N6C[C
    @@H](N(C6=O)C)C(=O)NC78CCC(CC7)NC8=O; Cc
    1ccc(cc1)C(c2cn(nc2c3ccccc3C)C4CCCC4)N5C
    =CC=C(C5=O)N6CC(N(C6=O)C)C(=O)NC78CCC(CC
    7)NC8=O; CN1[C@H](CN(C1=O)C2=CC=CN([C@@H
    ](c3ccc(C)cc3)c4cn(nc4c5ccccc5C)C6CCCC6)
    C2=O)C(=O)NC78CCC(CC7)NC8=O    		 (4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-N-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide
    37567
    T1G    		 2 C26 H40 N7 O18 P3 S InChI=1S/C26H44N7O18P3S/c
    1-13(14(2)34)25(39)55-8-7
    -28-16(35)5-6-29-23(38)20
    (37)26(3,4)10-48-54(45,46
    )51-53(43,44)47-9-15-19(5
    0-52(40,41)42)18(36)24(49
    -15)33-12-32-17-21(27)30-
    11-31-22(17)33/h11-15,18-
    20,24,34,36-37H,5-10H2,1-
    4H3,(H,28,35)(H,29,38)(H,
    43,44)(H,45,46)(H2,27,30,
    31)(H2,40,41,42)/p-4/t13-
    ,14-,15+,18+,19+,20-,24+/
    m0/s1;
    PEKYNTFSOBAABV-LQUDNSJZSA-J    		 C[C@@H]([C@H](C)O)C(=O)SCCNC(=O)CCNC(=O)
    [C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])O
    C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc
    nc3N)O)OP(=O)([O-])[O-])O; CC(C(C)O)C(=O
    )SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])
    OP(=O)([O-])OCC1C(C(C(O1)n2cnc3c2ncnc3N)
    O)OP(=O)([O-])[O-])O; C[CH](O)[CH](C)C(=
    O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]([
    O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](
    O)[CH]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc
    23; C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(
    =O)[C@H](O)C(C)(C)CO[P]([O-])(=O)O[P]([O
    -])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P
    ]([O-])([O-])=O)n2cnc3c(N)ncnc23    		 (2S,3S)-3-HYDROXY-2-METHYLBUTANOYL-COA
    37568
    T1H    		 1 C21 H30 N10 O InChI=1S/C21H30N10O/c1-22
    -21(23-2)26-15-6-8-31(9-7
    -15)13-19(32)24-11-14-4-5
    -16-17(10-14)28-20(27-16)
    18-12-25-29-30(18)3/h4-5,
    10,12,15H,6-9,11,13H2,1-3
    H3,(H,24,32)(H,27,28)(H2,
    22,23,26);
    XYBFHCJJYZWQNI-UHFFFAOYSA-N    		 CN/C(=N\C)/NC1CCN(CC1)CC(=O)NCc2ccc3c(c2
    )nc([nH]3)c4cnnn4C; CNC(=NC)NC1CCN(CC1)C
    C(=O)NCc2ccc3c(c2)nc([nH]3)c4cnnn4C; CNC
    (NC1CCN(CC1)CC(=O)NCc2ccc3[nH]c(nc3c2)c4
    cnnn4C)=NC    		 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide
    37569
    T1I
    CHEMBL3815102
    ZINC000000400271    		 1 C12 H10 O2 InChI=1S/C12H10O2/c13-11-
    5-1-3-9(7-11)10-4-2-6-12(
    14)8-10/h1-8,13-14H;
    VZQSBJKDSWXLKX-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2cccc(c2)O; Oc1cccc(c1)c2c
    ccc(O)c2; Oc1cc(ccc1)c1cc(O)ccc1    		 (1P)-[1,1'-biphenyl]-3,3'-diol;
    3,3'-Biphenol
    37570
    T1J
    ZINC000000285476    		 5 C14 H13 N3 O InChI=1S/C14H13N3O/c18-13
    -8-4-1-5-10(13)9-15-14-16
    -11-6-2-3-7-12(11)17-14/h
    1-8,18H,9H2,(H2,15,16,17);
    OCDMDLRMBVJKCG-UHFFFAOYSA-N    		 c3(NCc1c(O)cccc1)nc2ccccc2n3; c1ccc(c(c1
    )CNc2[nH]c3ccccc3n2)O; Oc1ccccc1CNc2[nH]
    c3ccccc3n2    		 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol
    37571
    T1K
    CHEMBL4763766    		 2 C15 H16 N4 O InChI=1S/C15H16N4O/c1-3-1
    8(2)14-10-12(11-6-4-5-7-1
    3(11)20)17-15-16-8-9-19(1
    4)15/h4-10,20H,3H2,1-2H3;
    SYAAVLGXDXOBNI-UHFFFAOYSA-N    		 CCN(C)c1cc(nc2nccn12)c3ccccc3O; CCN(C)c1
    cc(nc2n1ccn2)c3ccccc3O    		 2-[5-[ethyl(methyl)amino]imidazo[1,2-a]pyrimidin-7-yl]phenol
    37572
    T1L    		 1 C24 H20 Cl N3 O4 S InChI=1S/C24H20ClN3O4S/c1
    -14-18(24(29)28-33(30,31)
    16-6-7-16)13-19(17-9-11-2
    7-23(14)17)15-5-8-20(25)2
    1(12-15)32-22-4-2-3-10-26
    -22/h2-5,8-13,16,27H,6-7H
    2,1H3,(H,28,29);
    AORICYPGAMGKBS-UHFFFAOYSA-N    		 Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3
    )c4ccc(Cl)c(Oc5ccccn5)c4; Cc1c(cc(c2c1[n
    H]cc2)c3ccc(c(c3)Oc4ccccn4)Cl)C(=O)NS(=O
    )(=O)C5CC5    		 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide
    37573
    T1M
    ZINC000107242045    		 1 C13 H19 N O InChI=1S/C13H19NO/c1-11-1
    3(15)8-5-9-14(11)10-12-6-
    3-2-4-7-12/h2-4,6-7,11,13
    ,15H,5,8-10H2,1H3/t11-,13
    +/m1/s1;
    ZFJGRVQFTNBLRP-YPMHNXCESA-N    		 C[C@@H]1[C@@H](O)CCCN1Cc2ccccc2; c2(CN1C
    (C)C(CCC1)O)ccccc2; C[CH]1[CH](O)CCCN1Cc
    2ccccc2; C[C@@H]1[C@H](CCCN1Cc2ccccc2)O;
    CC1C(CCCN1Cc2ccccc2)O    		 (2R,3R)-1-benzyl-2-methylpiperidin-3-ol
    37574
    T1N
    CHEMBL1236131
    ZINC000058638420    		 4 C14 H14 O2 S InChI=1S/C14H14O2S/c1-9(1
    4(15)16)10-3-4-12-8-13(17
    -2)6-5-11(12)7-10/h3-9H,1
    -2H3,(H,15,16)/t9-/m0/s1;
    DZFJDDMBLJXLJL-VIFPVBQESA-N    		 CSc1ccc2cc(ccc2c1)[C@H](C)C(O)=O; CC(c1c
    cc2cc(ccc2c1)SC)C(=O)O; CSc1ccc2cc(ccc2c
    1)[CH](C)C(O)=O; O=C(O)C(c1ccc2c(c1)ccc(
    SC)c2)C; C[C@@H](c1ccc2cc(ccc2c1)SC)C(=O
    )O    		 (2S)-2-[6-(methylsulfanyl)naphthalen-2-yl]propanoic acid
    37575
    T1O    		 6 C13 H21 N3 O3 S InChI=1S/C13H21N3O3S/c1-8
    (17)6-14-11(18)5-3-2-4-10
    -12-9(7-20-10)15-13(19)16
    -12/h9-10,12H,2-7H2,1H3,(
    H,14,18)(H2,15,16,19)/t9-
    ,10+,12-/m0/s1;
    NVGARBFYWDPYAF-UMNHJUIQSA-N    		 CC(=O)CNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]
    12; CC(=O)CNC(=O)CCCC[C@H]1SC[C@@H]2NC(=
    O)N[C@H]12; CC(=O)CNC(=O)CCCCC1C2C(CS1)N
    C(=O)N2; CC(=O)CNC(=O)CCCC[C@@H]1[C@@H]2
    [C@H](CS1)NC(=O)N2; O=C2NC1C(SCC1N2)CCCC
    C(=O)NCC(=O)C    		 5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide
    37576
    T1P
    DB03022
    ZINC000032304137    		 2 C13 H21 N4 O11 P InChI=1S/C13H21N4O11P/c18
    -5-7(20)9(21)6(19)4-17-10
    -8(11(22)15-12(23)14-10)1
    6(13(17)24)2-1-3-28-29(25
    ,26)27/h6-7,9,18-21H,1-5H
    2,(H2,25,26,27)(H2,14,15,
    22,23)/t6-,7-,9+/m1/s1;
    KPHFGOGGKPGLTM-BHNWBGBOSA-N    		 C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@
    H]([C@@H](CO)O)O)O)COP(=O)(O)O; OC[CH](O
    )[CH](O)[CH](O)CN1C(=O)N(CCCO[P](O)(O)=O
    )C2=C1NC(=O)NC2=O; OC[C@@H](O)[C@@H](O)[
    C@H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC
    (=O)NC2=O; C(CN1C2=C(NC(=O)NC2=O)N(C1=O)
    CC(C(C(CO)O)O)O)COP(=O)(O)O; O=C1C2=C(NC
    (=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C
    (O)CO    		 3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE
    37577
    T1Q
    CHEMBL2023498
    ZINC000084616404    		 2 C20 H23 F2 N5 O4 S InChI=1S/C20H23F2N5O4S/c1
    -3-9-32(30,31)26-15-6-5-1
    4(21)16(17(15)22)13-10-12
    -11-24-20(23-7-4-8-28)25-
    18(12)27(2)19(13)29/h5-6,
    10-11,26,28H,3-4,7-9H2,1-
    2H3,(H,23,24,25);
    HCWAUGCXCGOSNN-UHFFFAOYSA-N    		 CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C2=Cc3cnc(N
    CCCO)nc3N(C)C2=O; CCCS(=O)(=O)Nc1ccc(c(c
    1F)C2=Cc3cnc(nc3N(C2=O)C)NCCCO)F; O=S(=O
    )(Nc3ccc(F)c(C2=Cc1c(nc(nc1)NCCCO)N(C2=O
    )C)c3F)CCC    		 N-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)propane-1-sulfonamide
    37578
    T1R    		 2 C30 H40 N2 O8 S InChI=1S/C30H40N2O8S/c1-1
    9(2)16-32(41(35,36)23-11-
    9-22(37-3)10-12-23)17-26(
    33)25(13-20-7-5-4-6-8-20)
    31-30(34)40-27-14-21-18-3
    8-29-24(21)15-28(27)39-29
    /h4-12,19,21,24-29,33H,13
    -18H2,1-3H3,(H,31,34)/t21
    -,24-,25+,26-,27-,28+,29-
    /m1/s1;
    NEABZPBSTVJYAP-HBDWHRTCSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C
    @@H]2C[C@@H]3CO[C@H]4[C@@H]3C[C@@H]2O4)O
    )S(=O)(=O)c5ccc(cc5)OC; c1c(ccc(c1)OC)S(
    =O)(N(CC(C)C)CC(O)C(NC(OC3C4CC2C(OCC2C3)
    O4)=O)Cc5ccccc5)=O; CC(C)CN(CC(C(Cc1cccc
    c1)NC(=O)OC2CC3COC4C3CC2O4)O)S(=O)(=O)c5
    ccc(cc5)OC; COc1ccc(cc1)[S](=O)(=O)N(CC(
    C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C
    [CH]4CO[CH]5O[CH]3C[CH]45; COc1ccc(cc1)[
    S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cc
    ccc2)NC(=O)O[C@@H]3C[C@@H]4CO[C@@H]5O[C@
    H]3C[C@H]45    		 (1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    37579
    T1S
    ZINC000019633220    		 2 C11 H14 Cl N O InChI=1S/C11H14ClNO/c12-1
    1-3-1-2-10(8-11)9-13-4-6-
    14-7-5-13/h1-3,8H,4-7,9H2;
    NWMZWMSJQLEJTG-UHFFFAOYSA-N    		 Clc1cccc(CN2CCOCC2)c1; C1CN(CCO1)Cc2cccc
    (Cl)c2; c1cc(cc(c1)Cl)CN2CCOCC2    		 4-[(3-chlorophenyl)methyl]morpholine
    37580
    T1T    		 2 C17 H12 F3 N5 O S InChI=1S/C17H12F3N5OS/c18
    -17(19,20)16-10(6-22-25-1
    6)15-11-7-27(26)4-3-8(11)
    14-9-5-21-24-12(9)1-2-13(
    14)23-15/h1-2,5-6H,3-4,7H
    2,(H,21,24)(H,22,25)/t27-
    /m1/s1;
    UGLMDRPTTBWXIB-HHHXNRCGSA-N    		 FC(F)(F)c1[nH]ncc1c2nc3ccc4[nH]ncc4c3c5C
    C[S@@](=O)Cc25; FC(F)(F)c1[nH]ncc1c2nc3c
    cc4[nH]ncc4c3c5CC[S](=O)Cc25; c1cc2c(c3c
    1[nH]nc3)c4c(c(n2)c5cn[nH]c5C(F)(F)F)CS(
    =O)CC4    		 7-(3-(trifluoromethyl)-1H-pyrazol-4yl)-3,8,10,11-tetrahydropyrazolo[4,3-f]thiopyrano[3,4-c]quinoline 9-oxide
    37581
    T1U
    ZINC000000305703    		 3 C9 H10 N2 O InChI=1S/C9H10N2O/c1-11-8
    -5-3-2-4-7(8)10-9(11)6-12
    /h2-5,12H,6H2,1H3;
    SQRSIOZFPSFABI-UHFFFAOYSA-N    		 Cn1c(CO)nc2ccccc12; OCc1nc2ccccc2n1C; Cn
    1c2ccccc2nc1CO    		 (1-methyl-1H-benzimidazol-2-yl)methanol
    37582
    T1V
    ZINC000007308571    		 1 C10 H14 N2 O3 S2 InChI=1S/C10H14N2O3S2/c1-
    9(13)11-4-6-12(7-5-11)17(
    14,15)10-3-2-8-16-10/h2-3
    ,8H,4-7H2,1H3;
    YYXLVWKAHWXWTR-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)S(=O)(=O)c2cccs2; N1(CCN
    (CC1)C(C)=O)S(c2cccs2)(=O)=O; CC(=O)N1CC
    N(CC1)[S](=O)(=O)c2sccc2    		 1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
    37583
    T1W
    ZINC000000030267    		 1 C11 H20 N2 O2 InChI=1S/C11H20N2O2/c1-10
    -4-2-3-5-13(10)11(14)12-6
    -8-15-9-7-12/h10H,2-9H2,1
    H3/t10-/m0/s1;
    FLEIZTSEYWQEHP-JTQLQIEISA-N    		 C[C@H]1CCCCN1C(=O)N2CCOCC2; CC1CCCCN1C(=
    O)N2CCOCC2; C[CH]1CCCCN1C(=O)N2CCOCC2    		 [(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone
    37584
    T1X    		 2 C30 H33 F2 N5 O5 S InChI=1S/C30H33F2N5O5S/c1
    -14(2)11-20(36-29(41)21-1
    3-16-22(42-3)8-7-18(32)24
    (16)34-21)28(40)35-19(12-
    15-9-10-33-27(15)39)26(38
    )30-37-25-17(31)5-4-6-23(
    25)43-30/h4-8,13-15,19-20
    ,26,34,38H,9-12H2,1-3H3,(
    H,33,39)(H,35,40)(H,36,41
    )/t15-,19-,20-,26-/m0/s1;
    UCQMGGDLMJSQEJ-LHXIGDLBSA-N    		 COc1ccc(F)c2[NH]c(cc12)C(=O)NC(CC(C)C)C(
    =O)NC(CC1CCNC1=O)C(O)c1nc2c(F)cccc2s1; C
    C(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O
    )[C@@H](c2nc3c(cccc3s2)F)O)NC(=O)c4cc5c(
    ccc(c5[nH]4)F)OC; COc1ccc(F)c2[nH]c(cc12
    )C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H
    ]3CCNC3=O)[C@H](O)c4sc5cccc(F)c5n4; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)C(c2nc3c(cccc3s2)
    F)O)NC(=O)c4cc5c(ccc(c5[nH]4)F)OC; COc1c
    cc(F)c2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O
    )N[CH](C[CH]3CCNC3=O)[CH](O)c4sc5cccc(F)
    c5n4    		 7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    37585
    T1Y
    ZINC000012899778    		 1 C12 H15 F N2 O3 S InChI=1S/C12H15FN2O3S/c1-
    10(16)14-5-7-15(8-6-14)19
    (17,18)12-4-2-3-11(13)9-1
    2/h2-4,9H,5-8H2,1H3;
    XHJTYTNVOUGFFA-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)S(=O)(=O)c2cccc(c2)F; CC
    (=O)N1CCN(CC1)[S](=O)(=O)c2cccc(F)c2; N2
    (CCN(S(c1cccc(c1)F)(=O)=O)CC2)C(=O)C    		 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
    37586
    T1Z
    CHEMBL1823290
    ZINC000001387965    		 1 C9 H7 Cl2 N3 O InChI=1S/C9H7Cl2N3O/c10-8
    -2-1-7(3-9(8)11)14-4-6(5-
    15)12-13-14/h1-4,15H,5H2;
    DMIRTDWEKUNBDX-UHFFFAOYSA-N    		 OCc1cn(nn1)c2ccc(Cl)c(Cl)c2; c1cc(c(cc1n
    2cc(nn2)CO)Cl)Cl    		 [1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol
    37587
    T20
    CHEMBL3735719
    ZINC000038400974    		 2 C26 H25 N5 O3 InChI=1S/C26H25N5O3/c32-2
    5(20-8-7-11-22(17-20)31(3
    3)34)28-26-27-23-16-19(18
    -29-14-5-2-6-15-29)12-13-
    24(23)30(26)21-9-3-1-4-10
    -21/h1,3-4,7-13,16-17H,2,
    5-6,14-15,18H2,(H,27,28,3
    2);
    IEOZVBDPTHRYGK-UHFFFAOYSA-N    		 c1ccc(cc1)n2c3ccc(cc3nc2NC(=O)c4cccc(c4)
    N(=O)=O)CN5CCCCC5; O=C(Nc1nc2cc(CN3CCCCC
    3)ccc2n1c4ccccc4)c5cccc(c5)[N](=O)=O; O=
    N(=O)c1cccc(c1)C(=O)Nc3nc4cc(ccc4n3c2ccc
    cc2)CN5CCCCC5    		 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]benzamide
    37588
    T21
    ZINC000002531965    		 4 C14 H8 F3 N O2 InChI=1S/C14H8F3NO2/c15-1
    4(16,17)9-3-1-2-8(6-9)12-
    7-10-11(20-12)4-5-18-13(1
    0)19/h1-7H,(H,18,19);
    ICVXPLDIRPNIOG-UHFFFAOYSA-N    		 c1cc(cc(c1)C(F)(F)F)c2cc3c(o2)C=CNC3=O;
    C3=Cc2c(cc(c1cccc(C(F)(F)F)c1)o2)C(N3)=O
    ; FC(F)(F)c1cccc(c1)c2oc3C=CNC(=O)c3c2    		 2-[3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-4(5H)-one
    37589
    T22
    CHEMBL376359
    DB06203
    ZINC000014961096    		 4 C18 H21 N5 O2 InChI=1S/C18H21N5O2/c1-21
    -17(24)9-16(22-8-4-7-15(2
    0)12-22)23(18(21)25)11-14
    -6-3-2-5-13(14)10-19/h2-3
    ,5-6,9,15H,4,7-8,11-12,20
    H2,1H3/t15-/m1/s1;
    ZSBOMTDTBDDKMP-OAHLLOKOSA-N    		 N#Cc1ccccc1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C
    3)C; CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3ccc
    cc3C#N)C1=O; CN1C(=O)C=C(N(C1=O)Cc2ccccc
    2C#N)N3CCCC(C3)N; CN1C(=O)C=C(N2CCC[C@@H
    ](N)C2)N(Cc3ccccc3C#N)C1=O; CN1C(=O)C=C(
    N(C1=O)Cc2ccccc2C#N)N3CCC[C@H](C3)N    		 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile;
    Alogliptin
    37590
    T23
    DB03249
    ZINC000058650359    		 0 C12 H19 N2 O8 P InChI=1S/C12H19N2O8P/c1-6
    -4-14(12(16)13-10(6)15)11
    -9(20-3)7(2)8(22-11)5-21-
    23(17,18)19/h4,7-9,11H,5H
    2,1-3H3,(H,13,15,16)(H2,1
    7,18,19)/t7-,8-,9-,11-/m1
    /s1;
    MCXXETKRWYMFCI-TURQNECASA-N    		 C[C@@H]1[C@H](O[C@H]([C@@H]1OC)N2C=C(C(=
    O)NC2=O)C)COP(=O)(O)O; O=C1NC(=O)N(C=C1C
    )C2OC(C(C2OC)C)COP(=O)(O)O; CC1C(OC(C1OC
    )N2C=C(C(=O)NC2=O)C)COP(=O)(O)O; CO[CH]1
    [CH](C)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)
    C(=O)NC2=O; CO[C@@H]1[C@H](C)[C@@H](CO[P
    ](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O    		 2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-THYMINE-5'-PHOSPHATE
    37591
    T24
    ZINC000034961834    		 1 C18 H30 O3 InChI=1S/C18H30O3/c1-2-3-
    11-14-17(19)15-12-9-7-5-4
    -6-8-10-13-16-18(20)21/h3
    ,7,9,11-12,15,17,19H,2,4-
    6,8,10,13-14,16H2,1H3,(H,
    20,21)/b9-7-,11-3-,15-12+
    /t17-/m0/s1;
    KLLGGGQNRTVBSU-FQSPHKRJSA-N    		 O=C(O)CCCCCCC/C=C\C=C\C(O)C\C=C/CC; CCC=
    CCC(C=CC=CCCCCCCCC(=O)O)O; CC\C=C/C[C@@H
    ](\C=C\C=C/CCCCCCCC(=O)O)O; CCC=CC[CH](O
    )C=CC=CCCCCCCCC(O)=O; CC\C=C/C[C@H](O)/C
    =C/C=C\CCCCCCCC(O)=O    		 (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
    37592
    T25
    ZINC000004097549    		 4 C18 H32 O3 InChI=1S/C18H32O3/c1-2-3-
    10-13-16-17(21-16)14-11-8
    -6-4-5-7-9-12-15-18(19)20
    /h8,11,16-17H,2-7,9-10,12
    -15H2,1H3,(H,19,20)/b11-8
    -/t16-,17+/m0/s1;
    CCPPLLJZDQAOHD-BEBBCNLGSA-N    		 O=C(O)CCCCCCC/C=C\CC1OC1CCCCC; CCCCC[C@@
    H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O; CCCCC[CH
    ]1O[CH]1CC=CCCCCCCCC(O)=O; CCCCCC1C(O1)C
    C=CCCCCCCCC(=O)O; CCCCC[C@H]1[C@H](O1)C\
    C=C/CCCCCCCC(=O)O    		 (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid;
    12R,13S-epoxy-9(Z)-octadecenoic acid
    37593
    T26
    CHEMBL2151317
    ZINC000095573622    		 1 C23 H21 N3 O6 S2 InChI=1S/C23H21N3O6S2/c27
    -19(28)9-8-17(22(31)32)25
    -20(29)15-2-1-3-16(11-15)
    24-12-14-6-4-13(5-7-14)10
    -18-21(30)26-23(33)34-18/
    h1-7,10-11,17,24H,8-9,12H
    2,(H,25,29)(H,27,28)(H,31
    ,32)(H,26,30,33)/b18-10-/
    t17-/m1/s1;
    ZDOPULPHJIBVJX-RMFUMNGISA-N    		 OC(=O)CC[CH](NC(=O)c1cccc(NCc2ccc(cc2)C=
    C3SC(=S)NC3=O)c1)C(O)=O; c1cc(cc(c1)NCc2
    ccc(cc2)\C=C/3\C(=O)NC(=S)S3)C(=O)N[C@H]
    (CCC(=O)O)C(=O)O; c1cc(cc(c1)NCc2ccc(cc2
    )C=C3C(=O)NC(=S)S3)C(=O)NC(CCC(=O)O)C(=O
    )O; OC(=O)CC[C@@H](NC(=O)c1cccc(NCc2ccc(
    cc2)\C=C3/SC(=S)NC3=O)c1)C(O)=O    		 (2R)-2-[[3-[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL]METHYLAMINO]PHENYL]CARBONYLAMINO]PENTANEDIOIC ACID
    37594
    T27
    CHEMBL175691
    DB08864
    ZINC000001554274    		 31 C22 H18 N6 InChI=1S/C22H18N6/c1-15-1
    2-18(4-3-10-23)13-16(2)21
    (15)27-20-9-11-25-22(28-2
    0)26-19-7-5-17(14-24)6-8-
    19/h3-9,11-13H,1-2H3,(H2,
    25,26,27,28)/b4-3+;
    YIBOMRUWOWDFLG-ONEGZZNKSA-N    		 Cc1cc(C=CC#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C
    #N)n2; N#C\C=C\c1cc(c(c(c1)C)Nc2nc(ncc2)
    Nc3ccc(C#N)cc3)C; Cc1cc(cc(c1Nc2ccnc(n2)
    Nc3ccc(cc3)C#N)C)/C=C/C#N; Cc1cc(/C=C/C#
    N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2; Cc1c
    c(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)C=CC#
    N    		 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile;
    Rilpivirine
    37595
    T28
    CHEMBL2334583
    ZINC000095592824    		 2 C15 H13 Br N4 InChI=1S/C15H13BrN4/c16-9
    -4-5-11-10(6-9)13-12(19-1
    1)3-1-2-8-7-18-15(17)20-1
    4(8)13/h4-7,19H,1-3H2,(H2
    ,17,18,20);
    MEOWHQIIZUZBTO-UHFFFAOYSA-N    		 Brc3cc4c2c1nc(ncc1CCCc2nc4cc3)N; c1cc2c(
    cc1Br)c-3c([nH]2)CCCc4c3nc(nc4)N; Nc1ncc
    2CCCc3[nH]c4ccc(Br)cc4c3c2n1    		 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine
    37596
    T29
    ZINC000195751183    		 1 C22 H34 B N5 O5 S InChI=1S/C22H34BN5O5S/c1-
    2-19(29)26-16(14-15-8-4-3
    -5-9-15)21(31)28-12-6-10-
    17(28)20(30)27-18(23(32)3
    3)11-7-13-34-22(24)25/h3-
    5,8-9,16-18,32-33H,2,6-7,
    10-14H2,1H3,(H3,24,25)(H,
    26,29)(H,27,30)/t16-,17+,
    18+/m1/s1;
    IRTXHWTZQUYIAV-SQNIBIBYSA-N    		 B(C(CCCSC(=N)N)NC(=O)C1CCCN1C(=O)C(Cc2cc
    ccc2)NC(=O)CC)(O)O; B([C@H](CCCSC(=N)N)N
    C(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N
    C(=O)CC)(O)O; CCC(=O)N[CH](Cc1ccccc1)C(=
    O)N2CCC[CH]2C(=O)N[CH](CCCSC(N)=N)B(O)O;
    CCC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]
    2C(=O)N[C@@H](CCCSC(N)=N)B(O)O; O=C(NC(B
    (O)O)CCCSC(=[N@H])N)C2N(C(=O)C(NC(=O)CC)
    Cc1ccccc1)CCC2    		 TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
    37597
    T2A
    CHEMBL519715
    ZINC000006716390    		 2 C21 H21 N5 O3 InChI=1S/C21H21N5O3/c1-13
    -16-12-22-21(25-26(16)20(
    23-13)14-8-6-5-7-9-14)24-
    15-10-17(27-2)19(29-4)18(
    11-15)28-3/h5-12H,1-4H3,(
    H,24,25);
    HOOQLZPFGONGJY-UHFFFAOYSA-N    		 COc1cc(Nc2ncc3n(n2)c(nc3C)c4ccccc4)cc(OC
    )c1OC; Cc1c2cnc(nn2c(n1)c3ccccc3)Nc4cc(c
    (c(c4)OC)OC)OC; n1c(nn2c(c1)c(nc2c3ccccc
    3)C)Nc4cc(OC)c(OC)c(OC)c4    		 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
    37598
    T2B
    CHEMBL2348305
    ZINC000095605533    		 3 C15 H15 I2 N O3 InChI=1S/C15H15I2NO3/c16-
    13-6-9(5-10(18)8-19)7-14(
    17)15(13)21-12-3-1-11(20)
    2-4-12/h1-4,6-7,10,19-20H
    ,5,8,18H2/t10-/m0/s1;
    NKOSKXJRVWVXRI-JTQLQIEISA-N    		 Ic2cc(cc(I)c2Oc1ccc(O)cc1)CC(N)CO; N[C@H
    ](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1; N[CH
    ](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1; c1cc
    (ccc1O)Oc2c(cc(cc2I)C[C@@H](CO)N)I; c1cc
    (ccc1O)Oc2c(cc(cc2I)CC(CO)N)I    		 4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol
    37599
    T2C
    CHEMBL3786701
    ZINC000002001726    		 6 C4 H7 N O2 S InChI=1S/C4H7NO2S/c6-4(7)
    3-5-1-2-8-3/h3,5H,1-2H2,(
    H,6,7)/t3-/m0/s1;
    ULSZVNJBVJWEJE-VKHMYHEASA-N    		 OC(=O)[CH]1NCCS1; OC(=O)[C@H]1NCCS1; C1(
    C(O)=O)NCCS1; C1CS[C@H](N1)C(=O)O; C1CSC
    (N1)C(=O)O    		 (2S)-1,3-thiazolidine-2-carboxylic acid
    37600
    T2D
    CHEMBL190801
    DB08593
    ZINC000006475522    		 1 C8 H8 N2 O3 S InChI=1S/C8H8N2O3S/c11-8-
    6-10(14(12,13)9-8)7-4-2-1
    -3-5-7/h1-5H,6H2,(H,9,11);
    LDCZCUKQWRZSDT-UHFFFAOYSA-N    		 O=C1CN(c2ccccc2)[S](=O)(=O)N1; c1ccc(cc1
    )N2CC(=O)NS2(=O)=O; O=S2(=O)NC(=O)CN2c1c
    cccc1    		 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE
    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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