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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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    12801 A1ADF 0 C15 H15 N3 O2 InChI=1S/C15H15N3O2/c1-18
    (2)14-9-7-13(8-10-14)17-1
    6-12-5-3-11(4-6-12)15(19)
    20/h3-10H,1-2H3,(H,19,20)
    /b17-16+;
    WCKQPPQRFNHPRJ-WUKNDPDISA-N    		 CN(C)c1ccc(cc1)N=Nc2ccc(cc2)C(=O)O; CN(C
    )c1ccc(cc1)/N=N/c2ccc(cc2)C(=O)O; CN(C)c
    1ccc(cc1)N=Nc2ccc(cc2)C(O)=O; CN(C)c1ccc
    (/N=N/c2ccc(cc2)C(=O)O)cc1    		 4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid
    12802 A1ADG
    CHEMBL282052
    DB04833    		 5 C16 H14 N2 O InChI=1S/C16H14N2O/c1-11-
    7-3-6-10-15(11)18-12(2)17
    -14-9-5-4-8-13(14)16(18)1
    9/h3-10H,1-2H3;
    JEYCTXHKTXCGPB-UHFFFAOYSA-N    		 Cc1ccccc1N2C(=Nc3ccccc3C2=O)C; Cc1ccccc1
    N1C(C)=Nc2ccccc2C1=O    		 2-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
    12803 A1ADH 1 C17 H22 N4 O5 S2 InChI=1S/C17H22N4O5S2/c18
    -27(23,24)15-5-1-13(2-6-1
    5)9-11-20-17(22)21-12-10-
    14-3-7-16(8-4-14)28(19,25
    )26/h1-8H,9-12H2,(H2,18,2
    3,24)(H2,19,25,26)(H2,20,
    21,22);
    MBLSTXDMAAHFCE-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(CCNC(=O)NCCc2ccc(cc2)[
    S](N)(=O)=O)cc1; O=S(N)(=O)c1ccc(CCNC(=O
    )NCCc2ccc(cc2)S(N)(=O)=O)cc1; c1cc(ccc1C
    CNC(=O)NCCc2ccc(cc2)S(=O)(=O)N)S(=O)(=O)
    N    		 4,4'-[carbonylbis(azanediylethane-2,1-diyl)]di(benzene-1-sulfonamide)
    12804 A1ADI 3 C9 H20 N2 O6 S2 InChI=1S/C9H20N2O6S2/c12-
    18(13,14)8-6-10-2-1-3-11(
    5-4-10)7-9-19(15,16)17/h1
    -9H2,(H,12,13,14)(H,15,16
    ,17);
    QZTMPPUJIVQNKS-UHFFFAOYSA-N    		 O[S](=O)(=O)CCN1CCCN(CC1)CC[S](O)(=O)=O;
    C1CN(CCN(C1)CCS(=O)(=O)O)CCS(=O)(=O)O;
    O=S(=O)(O)CCN1CCCN(CCS(=O)(=O)O)CC1    		 2,2'-(1,4-diazepane-1,4-diyl)di(ethane-1-sulfonic acid)
    12805 A1ADJ 1 C6 H8 InChI=1S/C6H8/c1-2-4-6-5-
    3-1/h1-2,5-6H,3-4H2;
    UVJHQYIOXKWHFD-UHFFFAOYSA-N    		 C1=CCC=CC1; C1C=CCC=C1 cyclohexa-1,4-diene
    12806 A1ADK
    CHEMBL16396    		 2 C6 H10 InChI=1S/C6H10/c1-2-4-6-5
    -3-1/h1-2H,3-6H2;
    HGCIXCUEYOPUTN-UHFFFAOYSA-N    		 C1CCC=CC1; C1C=CCCC1 cyclohexene
    12807 A1ADL 2 C7 H12 InChI=1S/C7H12/c1-7-5-3-2
    -4-6-7/h5H,2-4,6H2,1H3;
    CTMHWPIWNRWQEG-UHFFFAOYSA-N    		 CC1=CCCCC1; CC=1CCCCC=1 1-methylcyclohex-1-ene
    12808 A1ADM 1 C23 H30 N4 O4 InChI=1S/C23H30N4O4/c1-23
    (2)11-19(21(30)25-16(12-2
    8)9-15-7-8-24-20(15)29)27
    (13-23)22(31)18-10-14-5-3
    -4-6-17(14)26-18/h3-6,10,
    15-16,19,26,28H,7-9,11-13
    H2,1-2H3,(H,24,29)(H,25,3
    0)/t15-,16-,19-/m0/s1;
    VFSCZUUJUPXSPK-BXWFABGCSA-N    		 CC1(C)CC(C(=O)NC(CC2CCNC2=O)CO)N(C1)C(=O
    )c1cc2ccccc2[NH]1; CC1(C[C@H](N(C1)C(=O)
    c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]4CC
    NC4=O)CO)C; CC1(C)C[C@H](N(C1)C(=O)c2[nH
    ]c3ccccc3c2)C(=O)N[C@H](CO)C[C@@H]4CCNC4
    =O; CC1(C)C[CH](N(C1)C(=O)c2[nH]c3ccccc3
    c2)C(=O)N[CH](CO)C[CH]4CCNC4=O; CC1(CC(N
    (C1)C(=O)c2cc3ccccc3[nH]2)C(=O)NC(CC4CCN
    C4=O)CO)C    		 N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-1-(1H-indole-2-carbonyl)-4,4-dimethyl-L-prolinamide
    12809 A1ADN 4 C21 H16 N2 O InChI=1S/C21H16N2O/c1-15-
    11-13-17(14-12-15)23-20(1
    6-7-3-2-4-8-16)22-19-10-6
    -5-9-18(19)21(23)24/h2-14
    H,1H3;
    QBGIEWLTLCNRED-UHFFFAOYSA-N    		 Cc1ccc(cc1)N2C(=O)c3ccccc3N=C2c4ccccc4;
    Cc1ccc(cc1)N2C(=Nc3ccccc3C2=O)c4ccccc4;
    Cc1ccc(cc1)N1C(=Nc2ccccc2C1=O)c1ccccc1    		 3-(4-methylphenyl)-2-phenylquinazolin-4(3H)-one
    12810 A1ADO 0 C6 H12 F N O2 InChI=1S/C6H12FNO2/c1-4(3
    -7)2-5(8)6(9)10/h4-5H,2-3
    ,8H2,1H3,(H,9,10)/t4-,5+/
    m1/s1;
    FHOARJRQRXAPOF-UHNVWZDZSA-N    		 C[C@H](C[C@@H](C(=O)O)N)CF; CC(CC(C(=O)O
    )N)CF; C[C@@H](CF)C[C@H](N)C(O)=O; C[CH]
    (CF)C[CH](N)C(O)=O; FCC(C)CC(N)C(=O)O    		 (4R)-5-fluoro-L-leucine
    12811 A1ADP 1 C23 H27 N5 O8 S InChI=1S/C23H27N5O8S/c1-3
    -27-8-9-28(21(33)20(27)32
    )23(36)26-17(13-4-6-14(30
    )7-5-13)18(31)24-15(10-29
    )19-25-16(22(34)35)12(2)1
    1-37-19/h4-7,10,15-17,19,
    25,30H,2-3,8-9,11H2,1H3,(
    H,24,31)(H,26,36)(H,34,35
    )/t15-,16-,17-,19-/m1/s1;
    ZGACUYALUWENPI-YWTNHNAXSA-N    		 CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccc(cc2)O)C(
    =O)NC(C=O)C3NC(C(=C)CS3)C(=O)O; CCN1CCN(
    C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N
    [C@H](C=O)[C@@H]3N[C@H](C(=C)CS3)C(=O)O;
    CCN1CCN(C(=O)N[CH](C(=O)N[CH](C=O)[CH]2
    N[CH](C(O)=O)C(=C)CS2)c3ccc(O)cc3)C(=O)C
    1=O; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C=
    O)[C@@H]2N[C@@H](C(O)=O)C(=C)CS2)c3ccc(O
    )cc3)C(=O)C1=O; OC(=O)C1NC(SCC1=C)C(C=O)
    NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O
    )cc1    		 (2R,4R)-2-[(1R)-1-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5-methylidene-1,3-thiazinane-4-carboxylic acid
    12812 A1ADQ 4 C43 H32 Cl F9 N8 O5 S InChI=1S/C43H32ClF9N8O5S/
    c1-2-67(65,66)58-39-36-29
    (44)10-11-34(37(36)60(57-
    39)20-42(48,49)50)61-40(5
    5-31-16-23(8-9-27(31)41(6
    1)64)22-6-7-24(19-62)30(4
    7)15-22)32(14-21-12-25(45
    )17-26(46)13-21)54-35(63)
    18-59-33-5-3-4-28(33)38(5
    6-59)43(51,52)53/h6-13,15
    -17,19,32H,2-5,14,18,20H2
    ,1H3,(H,54,63)(H,57,58);
    AIQQZDCVPIRQSU-UHFFFAOYSA-N    		 CCS(=O)(=O)Nc1c2c(ccc(c2n(n1)CC(F)(F)F)N
    3C(=O)c4ccc(cc4N=C3C(Cc5cc(cc(c5)F)F)NC(
    =O)Cn6c7c(c(n6)C(F)(F)F)CCC7)c8ccc(c(c8)
    F)C=O)Cl; CCS(=O)(=O)Nc1c2c(ccc(c2n(n1)C
    C(F)(F)F)N3C(=O)c4ccc(cc4N=C3[C@H](Cc5cc
    (cc(c5)F)F)NC(=O)Cn6c7c(c(n6)C(F)(F)F)CC
    C7)c8ccc(c(c8)F)C=O)Cl; CC[S](=O)(=O)Nc1
    nn(CC(F)(F)F)c2c(ccc(Cl)c12)N3C(=O)c4ccc
    (cc4N=C3[C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn6n
    c(c7CCCc67)C(F)(F)F)c8ccc(C=O)c(F)c8; CC
    [S](=O)(=O)Nc1nn(CC(F)(F)F)c2c(ccc(Cl)c1
    2)N3C(=O)c4ccc(cc4N=C3[CH](Cc5cc(F)cc(F)
    c5)NC(=O)Cn6nc(c7CCCc67)C(F)(F)F)c8ccc(C
    =O)c(F)c8; CCS(=O)(=O)Nc1nn(CC(F)(F)F)c2
    c1c(Cl)ccc2N1C(=O)c2ccc(cc2N=C1C(Cc1cc(F
    )cc(F)c1)NC(=O)Cn1nc(c2CCCc21)C(F)(F)F)c
    1ccc(C=O)c(F)c1    		 N-[(1S)-1-[(3P,7M)-3-{4-chloro-3-[(ethanesulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-7-(3-fluoro-4-formylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide
    12813 A1ADS 2 C34 H44 F N3 O7 InChI=1S/C34H44FN3O7/c1-2
    2(2)17-29(31(39)36-27(20-
    28-9-6-15-43-28)19-25-14-
    16-44-33(25)41)37-32(40)3
    0(18-23-10-12-26(35)13-11
    -23)38-34(42)45-21-24-7-4
    -3-5-8-24/h3-5,7-8,10-13,
    22,25,27-30H,6,9,14-21H2,
    1-2H3,(H,36,39)(H,37,40)(
    H,38,42)/t25-,27-,28+,29+
    ,30+/m1/s1;
    KTLVPXDSLURVFT-WJBPYKOESA-N    		 Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(C
    C(C)C)C(=O)NC(CC1CCCO1)CC1CCOC1=O; CC(C)
    C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)OCc2
    ccccc2)C(=O)N[CH](C[CH]3CCCO3)C[CH]4CCOC
    4=O; CC(C)CC(C(=O)NC(CC1CCOC1=O)CC2CCCO2
    )NC(=O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4;
    CC(C)C[C@@H](C(=O)N[C@H](C[C@H]1CCOC1=O)
    C[C@@H]2CCCO2)NC(=O)[C@H](Cc3ccc(cc3)F)N
    C(=O)OCc4ccccc4; CC(C)C[C@H](NC(=O)[C@H]
    (Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@
    @H](C[C@@H]3CCCO3)C[C@H]4CCOC4=O    		 N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide
    12814 A1ADT 8 C34 H32 Fe N4 O5 InChI=1S/C34H33N4O5.Fe/c1
    -7-20-17(3)23-13-24-19(5)
    22(9-10-31(39)40)28(37-24
    )16-30-34(12-11-32(41)43-
    34)33(6,42)29(38-30)15-27
    -21(8-2)18(4)25(36-27)14-
    26(20)35-23;/h7-8,13-16,4
    2H,1-2,9-12H2,3-6H3,(H2-,
    35,36,37,38,39,40);/q-1;+
    4/p-1/t33-,34-;/m1./s1;
    CYBWRCIPTVPWKW-YDXXJHAFSA-M    		 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CC
    C(=O)O)cc8[n+]7c(c6)C(C89CCC(=O)O9)(C)O)
    C=C)C)C(=C3C)C=C; CC1=C(CCC(O)=O)C2=CC3=
    [N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Fe]46
    [N]2C1=C8)C=C)c(C)c5C=C)[C](C)(O)[C]39CC
    C(=O)O9; O=C(O)CCC1=C(C)C2=CC3=[N+]4C(=C
    c5n6c(C=C7[N+]8=C(C=C1N2[Fe]648)C1(CCC(=
    O)O1)C7(C)O)c(C=C)c5C)C(C=C)=C3C; Cc1c2c
    c3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O
    )cc8[n+]7c(c6)[C@@]([C@@]89CCC(=O)O9)(C)
    O)C=C)C)C(=C3C)C=C; CC1=C(CCC(O)=O)C2=CC
    3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[
    Fe@@]46[N@]2C1=C8)C=C)c(C)c5C=C)[C@@](C)
    (O)[C@@]39CCC(=O)O9    		 {3-[(2R,5'R)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato}iron
    12815 A1ADU 2 C23 H27 Cl2 F N4 O3 S InChI=1S/C23H27Cl2FN4O3S/
    c1-28(2)18-8-9-30(14-18)3
    4(26,32)27-17-12-19(24)22
    (20(25)13-17)23(31)29-10-
    11-33-21(15-29)16-6-4-3-5
    -7-16/h3-7,12-13,18,21H,8
    -11,14-15H2,1-2H3/t18-,21
    -,34-/m1/s1;
    OKUDLLICJLGJGV-ADTJAAABSA-N    		 CN(C)[CH]1CCN(C1)[S](F)(=O)=Nc2cc(Cl)c(c
    (Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4; CN(C)
    C1CCN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC(
    C3)c4ccccc4)Cl)(=O)F; CN(C)[C@@H]1CCN(C1
    )[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3C
    CO[C@H](C3)c4ccccc4; O=C(N1CC(OCC1)c1ccc
    cc1)c1c(Cl)cc(N=S(F)(=O)N2CCC(C2)N(C)C)c
    c1Cl; CN(C)[C@@H]1CCN(C1)[S@@](=Nc2cc(c(
    c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)Cl)(
    =O)F    		 (S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
    12816 A1ADV 2 C23 H28 Cl F N4 O3 S InChI=1S/C23H28ClFN4O3S/c
    1-27(2)19-10-11-29(15-19)
    33(25,31)26-18-8-9-20(21(
    24)14-18)23(30)28-12-13-3
    2-22(16-28)17-6-4-3-5-7-1
    7/h3-9,14,19,22H,10-13,15
    -16H2,1-2H3/t19-,22-,33-/
    m1/s1;
    BERGFUUTFFRLQM-DJAOPXNMSA-N    		 CN(C)C1CCN(C1)S(=Nc2ccc(c(c2)Cl)C(=O)N3C
    COC(C3)c4ccccc4)(=O)F; CN(C)[CH]1CCN(C1)
    [S](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[CH]
    (C3)c4ccccc4; CN(C)[C@@H]1CCN(C1)[S@](F)
    (=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[C@H](C3)c
    4ccccc4; CN(C)[C@@H]1CCN(C1)[S@@](=Nc2cc
    c(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)(=
    O)F; O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)
    (=O)N2CCC(C2)N(C)C)cc1Cl    		 (S~1~S,3R)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
    12817 A1ADW
    CHEMBL3808775    		 0 C10 H13 N O2 InChI=1S/C10H13NO2/c1-7-4
    -2-3-5-8(7)6-9(11)10(12)1
    3/h2-5,9H,6,11H2,1H3,(H,1
    2,13)/t9-/m0/s1;
    NHBKDLSKDKUGSB-VIFPVBQESA-N    		 Cc1ccccc1C[CH](N)C(O)=O; Cc1ccccc1C[C@@H
    ](C(=O)O)N; Cc1ccccc1C[C@H](N)C(O)=O; Cc
    1ccccc1CC(C(=O)O)N; NC(Cc1ccccc1C)C(=O)O    		 (2S)-2-amino-3-(2-methylphenyl)propane-1,1-diol
    12818 A1ADX
    CHEMBL4852682    		 8 C20 H21 N5 InChI=1S/C20H21N5/c1-2-4-
    18-16(3-1)17(12-22-18)15-
    5-6-19-20(11-15)25(24-23-
    19)13-14-7-9-21-10-8-14/h
    1-6,11-12,14,21-22H,7-10,
    13H2;
    PNWXIFPGKLWYOV-UHFFFAOYSA-N    		 c1cc(cc2c1nnn2CC1CCNCC1)c1c[NH]c2ccccc21
    ; C1CC(CCN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccc
    cc45; c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(n
    n4)CC5CCNCC5    		 (6M)-6-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole
    12819 A1ADY 0 C9 H10 N2 O4 InChI=1S/C9H10N2O4/c10-7(
    9(12)13)5-6-3-1-2-4-8(6)1
    1(14)15/h1-4,7H,5,10H2,(H
    ,12,13)/t7-/m0/s1;
    SDZGVFSSLGTJAJ-ZETCQYMHSA-N    		 c1ccc(c(c1)CC(C(=O)O)N)[N+](=O)[O-]; N[C
    @@H](Cc1ccccc1[N+]([O-])=O)C(O)=O; O=[N+
    ]([O-])c1ccccc1CC(N)C(=O)O; c1ccc(c(c1)C
    [C@@H](C(=O)O)N)[N+](=O)[O-]; N[CH](Cc1c
    cccc1[N+]([O-])=O)C(O)=O    		 (2~{S})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol
    12820 A1ADZ 0 C10 H13 N O3 InChI=1S/C10H13NO3/c1-14-
    9-5-3-2-4-7(9)6-8(11)10(1
    2)13/h2-5,8H,6,11H2,1H3,(
    H,12,13)/t8-/m0/s1;
    SEUPQWHWULSGJC-QMMMGPOBSA-N    		 COc1ccccc1C[C@H](N)C(O)=O; COc1ccccc1CC(
    N)C(=O)O; COc1ccccc1C[CH](N)C(O)=O; COc1
    ccccc1CC(C(=O)O)N; COc1ccccc1C[C@@H](C(=
    O)O)N    		 (2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol
    12821 A1AE0 0 C53 H76 N4 O15 InChI=1S/C53H76N4O15/c1-1
    3-40-53(8)46(71-51(64)72-
    53)31(4)41(55-66-12)29(2)
    27-52(7,65-11)45(70-49-43
    (59)39(56(9)10)25-30(3)67
    -49)32(5)44(33(6)48(62)68
    -40)69-50(63)54-24-18-16-
    14-15-17-19-34-20-23-36-3
    8(26-34)57(35-21-22-35)28
    -37(42(36)58)47(60)61/h20
    ,23,26,28-33,35,39-40,43-
    46,49,59H,13-16,18,21-22,
    24-25,27H2,1-12H3,(H,54,6
    3)(H,60,61)/b55-41+/t29-,
    30-,31+,32+,33-,39+,40-,4
    3-,44+,45-,46-,49+,52-,53
    -/m1/s1;
    TYNGZJWSKWCGOH-NPZJNIBRSA-N    		 CC[C@@H]1[C@@]2([C@@H]([C@H](/C(=N/OC)/[
    C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C
    (=O)O1)C)OC(=O)NCCCCCC#Cc3ccc4c(c3)N(C=C
    (C4=O)C(=O)O)C5CC5)C)O[C@H]6[C@@H]([C@H]
    (C[C@H](O6)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)
    C; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCC
    C#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O)=O)[C
    H](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O)N(C
    )C)[C](C)(C[CH](C)C(=NOC)[CH](C)[CH]6OC(
    =O)O[C]16C)OC; O=C(O)C1=CN(C2CC2)c2cc(cc
    c2C1=O)C#CCCCCCNC(=O)OC1C(C)C(=O)OC(CC)C
    2(C)OC(=O)OC2C(C)\C(=N\OC)C(C)CC(C)(OC)C
    (OC2OC(C)CC(N(C)C)C2O)C1C; CCC1C2(C(C(C(
    =NOC)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCC
    C#Cc3ccc4c(c3)N(C=C(C4=O)C(=O)O)C5CC5)C)
    OC6C(C(CC(O6)C)N(C)C)O)(C)OC)C)C)OC(=O)O
    2)C; CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)
    NCCCCCC#Cc2ccc3C(=O)C(=CN(C4CC4)c3c2)C(O
    )=O)[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@
    @H]([C@H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C(
    =N/OC)[C@H](C)[C@H]6OC(=O)O[C@]16C)OC    		 1-cyclopropyl-7-{7-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]hept-1-yn-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name);
    macrolone MCX-91
    12822 A1AE1 0 C54 H81 F N6 O15 InChI=1S/C54H81FN6O15/c1-
    13-41-54(8)47(75-52(68)76
    -54)31(4)42(57-70-12)29(2
    )27-53(7,69-11)46(74-50-4
    4(63)40(58(9)10)24-30(3)7
    1-50)32(5)45(33(6)49(66)7
    2-41)73-51(67)56-18-14-15
    -19-59-20-22-60(23-21-59)
    39-26-38-35(25-37(39)55)4
    3(62)36(48(64)65)28-61(38
    )34-16-17-34/h25-26,28-34
    ,40-41,44-47,50,63H,13-24
    ,27H2,1-12H3,(H,56,67)(H,
    64,65)/b57-42+/t29-,30-,3
    1+,32+,33-,40+,41-,44-,45
    +,46-,47-,50+,53-,54-/m1/
    s1;
    RVEYYYFSPNYNOZ-PXZPORDJSA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCC
    N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)
    C5CC5)[C@H](C)[C@@H](O[C@@H]6O[C@H](C)C[
    C@@H]([C@H]6O)N(C)C)[C@@](C)(C[C@@H](C)\
    C(=N/OC)[C@H](C)[C@H]7OC(=O)O[C@]17C)OC;
    CCC1C2(C(C(C(=NOC)C(CC(C(C(C(C(C(=O)O1)
    C)OC(=O)NCCCCN3CCN(CC3)c4cc5c(cc4F)C(=O)
    C(=CN5C6CC6)C(=O)O)C)OC7C(C(CC(O7)C)N(C)
    C)O)(C)OC)C)C)OC(=O)O2)C; CC[CH]1OC(=O)[
    CH](C)[CH](OC(=O)NCCCCN2CCN(CC2)c3cc4N(C
    =C(C(O)=O)C(=O)c4cc3F)C5CC5)[CH](C)[CH](
    O[CH]6O[CH](C)C[CH]([CH]6O)N(C)C)[C](C)(
    C[CH](C)C(=NOC)[CH](C)[CH]7OC(=O)O[C]17C
    )OC; CC[C@@H]1[C@@]2([C@@H]([C@H](/C(=N/
    OC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C
    @H](C(=O)O1)C)OC(=O)NCCCCN3CCN(CC3)c4cc5
    c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)O[C@H]7
    [C@@H]([C@H](C[C@H](O7)C)N(C)C)O)(C)OC)C
    )C)OC(=O)O2)C; O=C(O)C1=CN(C2CC2)c2cc(c(
    F)cc2C1=O)N1CCN(CC1)CCCCNC(=O)OC1C(C)C(=
    O)OC(CC)C2(C)OC(=O)OC2C(C)\C(=N\OC)C(C)C
    C(C)(OC)C(OC2OC(C)CC(N(C)C)C2O)C1C    		 1-cyclopropyl-7-(4-{4-[({[(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-14-(methoxyimino)-3a,7,9,11,13,15-hexamethyl-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl]oxy}carbonyl)amino]butyl}piperazin-1-yl)-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name);
    macrolone MCX-128
    12823 A1AE2 2 C33 H51 N5 O4 InChI=1S/C33H51N5O4/c1-4-
    10-28-12-5-6-14-33(28)42-
    25-30(39)21-34-19-9-13-29
    -23-38(37-36-29)20-8-7-11
    -27-15-17-32(18-16-27)41-
    24-31(40)22-35-26(2)3/h5-
    6,12,14-18,23,26,30-31,34
    -35,39-40H,4,7-11,13,19-2
    2,24-25H2,1-3H3;
    YQSRDTSIHACZCZ-UHFFFAOYSA-N    		 CCCc1ccccc1OCC(CNCCCc2cn(nn2)CCCCc3ccc(c
    c3)OCC(CNC(C)C)O)O; CCCc1ccccc1OC[C@H](C
    NCCCc2cn(nn2)CCCCc3ccc(cc3)OC[C@H](CNC(C
    )C)O)O; CCCc1ccccc1OC[CH](O)CNCCCc2cn(CC
    CCc3ccc(OC[CH](O)CNC(C)C)cc3)nn2; CCCc1c
    cccc1OC[C@@H](O)CNCCCc2cn(CCCCc3ccc(OC[C
    @@H](O)CNC(C)C)cc3)nn2; CC(C)NCC(O)COc1c
    cc(CCCCn2cc(nn2)CCCNCC(O)COc2ccccc2CCC)c
    c1    		 (2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol
    12824 A1AE3
    CHEMBL5639286    		 1 C27 H27 N5 O5 InChI=1S/C27H27N5O5/c1-34
    -23-7-18(3-5-22(23)37-12-
    19-4-6-24(35-2)28-9-19)11
    -31-17-30-21-8-20(10-29-2
    5(21)31)26(33)32-13-27(14
    -32)15-36-16-27/h3-10,17H
    ,11-16H2,1-2H3;
    GGMUAMIMZXIUOT-UHFFFAOYSA-N    		 COc1ccc(cn1)COc2ccc(cc2OC)Cn3cnc4c3ncc(c
    4)C(=O)N5CC6(C5)COC6; COc1ccc(COc2ccc(Cn
    3cnc4cc(cnc34)C(=O)N5CC6(COC6)C5)cc2OC)c
    n1; O=C(N1CC2(C1)COC2)c1cc2ncn(Cc3ccc(OC
    c4ccc(OC)nc4)c(OC)c3)c2nc1    		 [3-({3-methoxy-4-[(6-methoxypyridin-3-yl)methoxy]phenyl}methyl)-3H-imidazo[4,5-b]pyridin-6-yl](2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
    12825 A1AE4 22 C30 H26 N4 O4 InChI=1S/C30H26N4O4/c1-30
    (2,37)20-11-9-19(10-12-20
    )27-33-25-15-21(13-14-22(
    25)28(35)34-27)32-29(36)2
    3-17-31-24(16-26(23)38-3)
    18-7-5-4-6-8-18/h4-17,37H
    ,1-3H3,(H,32,36)(H,33,34,
    35);
    KVOHBVVFLUPAFE-UHFFFAOYSA-N    		 COc1cc(ncc1C(=O)Nc1ccc2c(c1)NC(=NC2=O)c1
    ccc(cc1)C(C)(C)O)c1ccccc1; CC(C)(c1ccc(c
    c1)C2=NC(=O)c3ccc(cc3N2)NC(=O)c4cnc(cc4O
    C)c5ccccc5)O; COc1cc(ncc1C(=O)Nc2ccc3C(=
    O)N=C(Nc3c2)c4ccc(cc4)C(C)(C)O)c5ccccc5    		 N-{2-[4-(2-hydroxypropan-2-yl)phenyl]-4-oxo-1,4-dihydroquinazolin-7-yl}-4-methoxy-6-phenylpyridine-3-carboxamide
    12826 A1AE5
    CHEMBL5218866    		 2 C20 H16 O6 InChI=1S/C20H16O6/c1-25-1
    3-7-3-11(4-8-13)15-17(21)
    19(23)16(20(24)18(15)22)1
    2-5-9-14(26-2)10-6-12/h3-
    10,21,24H,1-2H3;
    DOTVVGIJKMIBHU-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=C(O)C(=O)C(=C(O)C2=O)c3cc
    c(OC)cc3; COc1ccc(cc1)C2=C(C(=O)C(=C(C2=
    O)O)c3ccc(cc3)OC)O; OC1=C(c2ccc(OC)cc2)C
    (=O)C(O)=C(c2ccc(OC)cc2)C1=O    		 2~3~,2~6~-dihydroxy-1~4~,3~4~-dimethoxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione
    12827 A1AE6 4 C20 H25 F N4 O3 S InChI=1S/C20H25FN4O3S/c1-
    14-4-5-15(9-22-14)17-13-2
    9-18(24-17)10-23-20(27)16
    -3-2-7-25(11-16)19(26)12-
    28-8-6-21/h4-5,9,13,16H,2
    -3,6-8,10-12H2,1H3,(H,23,
    27)/t16-/m0/s1;
    BAIMYTMUAKNCDJ-INIZCTEOSA-N    		 Cc1ccc(cn1)c2csc(n2)CNC(=O)C3CCCN(C3)C(=
    O)COCCF; Cc1ccc(cn1)c2csc(n2)CNC(=O)[C@H
    ]3CCCN(C3)C(=O)COCCF; Cc1ccc(cn1)c2csc(C
    NC(=O)[CH]3CCCN(C3)C(=O)COCCF)n2; Cc1ccc
    (cn1)c2csc(CNC(=O)[C@H]3CCCN(C3)C(=O)COC
    CF)n2; O=C(NCc1nc(cs1)c1ccc(C)nc1)C1CCCN
    (C1)C(=O)COCCF    		 (3S)-1-[(2-fluoroethoxy)acetyl]-N-{[(4P)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carboxamide
    12828 A1AE7
    CHEMBL4875970    		 8 C20 H21 F N6 InChI=1S/C20H21FN6/c21-15
    -2-3-16-17(13-23-19(16)12
    -15)14-1-4-18-20(11-14)27
    (25-24-18)10-9-26-7-5-22-
    6-8-26/h1-4,11-13,22-23H,
    5-10H2;
    NWBMXBXPSXUWBK-UHFFFAOYSA-N    		 c1cc2c(cc1c3c[nH]c4c3ccc(c4)F)n(nn2)CCN5
    CCNCC5; Fc1ccc2c([nH]cc2c3ccc4nnn(CCN5CC
    NCC5)c4c3)c1; Fc1cc2[NH]cc(c3ccc4nnn(CCN
    5CCNCC5)c4c3)c2cc1    		 (6M)-6-(6-fluoro-1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-benzotriazole
    12829 A1AE8 8 C28 H21 F2 N5 O2 InChI=1S/C28H21F2N5O2/c1-
    18-17-34-25(24(16-32-34)2
    6(36)33-22-9-5-6-19(14-22
    )15-31)27(37)35(18)23-12-
    10-21(11-13-23)28(29,30)2
    0-7-3-2-4-8-20/h2-14,16,1
    8H,17H2,1H3,(H,33,36)/t18
    -/m0/s1;
    XXXBMVUCPXBZMT-SFHVURJKSA-N    		 C[C@H]1Cn2ncc(C(=O)Nc3cccc(c3)C#N)c2C(=O
    )N1c4ccc(cc4)C(F)(F)c5ccccc5; C[CH]1Cn2n
    cc(C(=O)Nc3cccc(c3)C#N)c2C(=O)N1c4ccc(cc
    4)C(F)(F)c5ccccc5; CC1Cn2c(c(cn2)C(=O)Nc
    3cccc(c3)C#N)C(=O)N1c4ccc(cc4)C(c5ccccc5
    )(F)F; FC(F)(c1ccccc1)c1ccc(cc1)N1C(C)Cn
    2ncc(c2C1=O)C(=O)Nc1cc(C#N)ccc1; C[C@H]1
    Cn2c(c(cn2)C(=O)Nc3cccc(c3)C#N)C(=O)N1c4
    ccc(cc4)C(c5ccccc5)(F)F    		 (6S,8R)-N-(3-cyanophenyl)-5-{4-[difluoro(phenyl)methyl]phenyl}-6-methyl-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide
    12830 A1AE9 2 C31 H30 N4 O2 InChI=1S/C31H30N4O2/c1-22
    (36)34-21-30-28(19-32-35(
    30)20-27(34)18-23-8-3-2-4
    -9-23)24-13-15-26(16-14-2
    4)31(37)33-17-7-11-25-10-
    5-6-12-29(25)33/h2-6,8-10
    ,12-16,19,27H,7,11,17-18,
    20-21H2,1H3/t27-/m0/s1;
    ZYSMPORNWLASGT-MHZLTWQESA-N    		 CC(=O)N1Cc2c(cnn2CC1Cc3ccccc3)c4ccc(cc4)
    C(=O)N5CCCc6c5cccc6; CC(=O)N1Cc2c(cnn2CC
    1Cc1ccccc1)c1ccc(cc1)C(=O)N1CCCc2ccccc21
    ; CC(=O)N1Cc2c(cnn2C[C@@H]1Cc3ccccc3)c4c
    cc(cc4)C(=O)N5CCCc6c5cccc6; CC(=O)N1Cc2n
    (C[CH]1Cc3ccccc3)ncc2c4ccc(cc4)C(=O)N5CC
    Cc6ccccc56; CC(=O)N1Cc2n(C[C@@H]1Cc3cccc
    c3)ncc2c4ccc(cc4)C(=O)N5CCCc6ccccc56    		 (S)-1-(6-benzyl-3-(4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)phenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)ethan-1-one;
    1-[(6S,8R)-6-benzyl-3-[4-(3,4-dihydroquinoline-1(2H)-carbonyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]ethan-1-one
    12831 A1AEA
    CHEMBL5314475
    DB18971    		 2 C28 H36 F N3 O InChI=1S/C28H36FN3O/c1-5-
    14-31-16-22(17-31)33-21-1
    2-10-20(11-13-21)27-26-24
    (23-8-6-7-9-25(23)30-26)1
    5-19(2)32(27)18-28(3,4)29
    /h6-13,19,22,27,30H,5,14-
    18H2,1-4H3/t19-,27-/m1/s1;
    LBSFUBLFDCAEKV-XHCCPWGMSA-N    		 CCCN1CC(C1)Oc1ccc(cc1)C1c2[NH]c3ccccc3c2
    CC(C)N1CC(C)(C)F; CCCN1CC(C1)Oc2ccc(cc2)
    [C@@H]3c4c(c5ccccc5[nH]4)C[C@H](N3CC(C)(
    C)F)C; CCCN1CC(C1)Oc2ccc(cc2)[CH]3N(CC(C
    )(C)F)[CH](C)Cc4c3[nH]c5ccccc45; CCCN1CC
    (C1)Oc2ccc(cc2)C3c4c(c5ccccc5[nH]4)CC(N3
    CC(C)(C)F)C; CCCN1CC(C1)Oc2ccc(cc2)[C@H]
    3N(CC(C)(C)F)[C@H](C)Cc4c3[nH]c5ccccc45    		 palazestrant;
    (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
    12832 A1AEB 2 C19 H27 N5 O3 InChI=1S/C19H27N5O3/c1-13
    -9-18(20-2)23-19(21-13)22
    -14-5-6-16(26-3)17(10-14)
    27-12-15(25)11-24-7-4-8-2
    4/h5-6,9-10,15,25H,4,7-8,
    11-12H2,1-3H3,(H2,20,21,2
    2,23)/t15-/m1/s1;
    KUENQALMXHZZBJ-OAHLLOKOSA-N    		 CNc1cc(C)nc(Nc2ccc(OC)c(OC[CH](O)CN3CCC3
    )c2)n1; CNc1cc(C)nc(Nc2ccc(OC)c(OC[C@H](
    O)CN3CCC3)c2)n1; Cc1cc(nc(n1)Nc2ccc(c(c2
    )OCC(CN3CCC3)O)OC)NC; OC(COc1cc(Nc2nc(C)
    cc(NC)n2)ccc1OC)CN1CCC1; Cc1cc(nc(n1)Nc2
    ccc(c(c2)OC[C@@H](CN3CCC3)O)OC)NC    		 (2R)-1-(azetidin-1-yl)-3-(2-methoxy-5-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
    12833 A1AEC 0 C30 H25 F N5 O S InChI=1S/C30H24FN5OS/c1-3
    4-17-14-21(22-8-2-3-10-25
    (22)34)18-30-35(27-11-4-5
    -13-28(27)38-30)20-29(37)
    32-19-23-24(31)9-6-12-26(
    23)36-16-7-15-33-36/h2-18
    H,19-20H2,1H3/p+1;
    WJZSCZPHSLKFLO-UHFFFAOYSA-O    		 CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4
    c(cccc4F)n5cccn5)/c6c1cccc6; CN1C=CC(=Cc
    2sc3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn
    5)c6ccccc16; Fc1cccc(n2cccn2)c1CNC(=O)C[
    n+]1c2ccccc2sc1\C=C1/C=CN(C)c2ccccc21; C
    N1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4c(c
    ccc4F)n5cccn5)c6c1cccc6; CN1C=CC(=C\c2sc
    3ccccc3[n+]2CC(=O)NCc4c(F)cccc4n5cccn5)/
    c6ccccc16    		 3-[2-({[(6P)-2-fluoro-6-(1H-pyrazol-1-yl)phenyl]methyl}amino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
    365A-061
    12834 A1AED 0 C27 H24 N3 O S InChI=1S/C27H23N3OS/c1-29
    -16-15-21(22-11-5-6-12-23
    (22)29)17-27-30(24-13-7-8
    -14-25(24)32-27)19-26(31)
    28-18-20-9-3-2-4-10-20/h2
    -17H,18-19H2,1H3/p+1;
    ODRPVHJDFXJROA-UHFFFAOYSA-O    		 CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4cc
    ccc4)c5c1cccc5; CN1C=C/C(=C\c2[n+](c3ccc
    cc3s2)CC(=O)NCc4ccccc4)/c5c1cccc5; CN1C=
    C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4)
    c5ccccc15; CN1C=C/C(=C\c2sc3ccccc3[n+]2C
    C(=O)NCc2ccccc2)c2ccccc21; CN1C=CC(=Cc2s
    c3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15    		 3-[2-(benzylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
    365A-084
    12835 A1AEE 0 C30 H26 N5 O S InChI=1S/C30H25N5OS/c1-33
    -18-15-22(24-10-3-5-12-26
    (24)33)19-30-34(27-13-6-7
    -14-28(27)37-30)21-29(36)
    31-20-23-9-2-4-11-25(23)3
    5-17-8-16-32-35/h2-19H,20
    -21H2,1H3/p+1;
    IPCKTFJCCLGQKH-UHFFFAOYSA-O    		 CN1C=C/C(=C\c2sc3ccccc3[n+]2CC(=O)NCc2cc
    ccc2n2cccn2)c2ccccc21; CN1C=C\C(=C/c2sc3
    ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccc
    cc16; CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=
    O)NCc4ccccc4n5cccn5)/c6c1cccc6; CN1C=CC(
    =Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn
    5)c6ccccc16; CN1C=CC(=Cc2[n+](c3ccccc3s2
    )CC(=O)NCc4ccccc4n5cccn5)c6c1cccc6    		 2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium;
    365A-087
    12836 A1AEF 0 C27 H23 F N3 O S InChI=1S/C27H22FN3OS/c1-3
    0-15-14-19(21-9-3-5-11-23
    (21)30)16-27-31(24-12-6-7
    -13-25(24)33-27)18-26(32)
    29-17-20-8-2-4-10-22(20)2
    8/h2-16H,17-18H2,1H3/p+1;
    OXVKKJDNZJSEON-UHFFFAOYSA-O    		 CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4cc
    ccc4F)c5ccccc15; CN1C=CC(=Cc2[n+](c3cccc
    c3s2)CC(=O)NCc4ccccc4F)c5c1cccc5; CN1C=C
    C(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4F)c5
    ccccc15; Fc1ccccc1CNC(=O)C[n+]1c2ccccc2s
    c1\C=C1/C=CN(C)c2ccccc21; CN1C=C/C(=C\c2
    [n+](c3ccccc3s2)CC(=O)NCc4ccccc4F)/c5c1c
    ccc5    		 3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium;
    365A-088
    12837 A1AEG
    CHEMBL5567342    		 4 C30 H28 N4 O9 InChI=1S/C30H28N4O9/c1-16
    -20(12-19(34(39)40)13-24(
    16)42-4)30-32(17(2)22-6-5
    -7-26(35)33(22)30)27(36)1
    5-43-25-11-9-18-8-10-23(4
    1-3)21(14-28(37)38)29(18)
    31-25/h5-13,17,30H,14-15H
    2,1-4H3,(H,37,38)/t17-,30
    -/m0/s1;
    DVMANWDLYSAEPI-ZOKDDAQRSA-N    		 Cc1c(cc(cc1OC)[N+](=O)[O-])C2N(C(C3=CC=C
    C(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)CC(=O
    )O)OC; COc1cc(cc([CH]2N([CH](C)C3=CC=CC(
    =O)N23)C(=O)COc4ccc5ccc(OC)c(CC(O)=O)c5n
    4)c1C)[N+]([O-])=O; COc1cc(cc([C@H]2N([C
    @@H](C)C3=CC=CC(=O)N23)C(=O)COc4ccc5ccc(
    OC)c(CC(O)=O)c5n4)c1C)[N+]([O-])=O; Cc1c
    (cc(cc1OC)[N+](=O)[O-])[C@H]2N([C@H](C3=
    CC=CC(=O)N23)C)C(=O)COc4ccc5ccc(c(c5n4)C
    C(=O)O)OC; O=C(O)Cc1c(OC)ccc2ccc(nc21)OC
    C(=O)N1C(C)C2=CC=CC(=O)N2C1c1cc(cc(OC)c1
    C)[N+]([O-])=O    		 (7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid
    12838 A1AEI
    CHEMBL5279691    		 9 C13 H10 F3 N7 InChI=1S/C13H10F3N7/c1-7-
    6-10(13(14,15)16)19-12(17
    -7)18-9-5-3-2-4-8(9)11-20
    -22-23-21-11/h2-6H,1H3,(H
    ,17,18,19)(H,20,21,22,23);
    XXKGCSWBGJTTJM-UHFFFAOYSA-N    		 Cc1cc(nc(Nc2ccccc2c3[nH]nnn3)n1)C(F)(F)F
    ; Cc1cc(nc(n1)Nc2ccccc2c3[nH]nnn3)C(F)(F
    )F; FC(F)(F)c1cc(C)nc(n1)Nc1ccccc1c1nnn[
    NH]1    		 4-methyl-N-[(2M)-2-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine
    12839 A1AEJ 2 C21 H22 N6 O4 InChI=1S/C21H22N6O4/c1-14
    -21(30)18(15(11-22-14)7-9
    -19-24-26-27-25-19)12-23-
    16(8-10-20(28)29)13-31-17
    -5-3-2-4-6-17/h2-7,9,11-1
    2,16,30H,8,10,13H2,1H3,(H
    ,28,29)(H,24,25,26,27)/b9
    -7+,23-12+/t16-/m0/s1;
    QOYDXQUIAOTQIK-QFAAUBHJSA-N    		 Cc1ncc(/C=C/c2[nH]nnn2)c(C=N[C@@H](CCC(O
    )=O)COc3ccccc3)c1O; Cc1c(c(c(cn1)/C=C/c2
    [nH]nnn2)/C=N/[C@@H](CCC(=O)O)COc3ccccc3
    )O; Cc1ncc(C=Cc2[nH]nnn2)c(C=N[CH](CCC(O
    )=O)COc3ccccc3)c1O; O=C(O)CCC(COc1ccccc1
    )/N=C/c1c(cnc(C)c1O)/C=C/c1nnn[NH]1; Cc1
    c(c(c(cn1)C=Cc2[nH]nnn2)C=NC(CCC(=O)O)CO
    c3ccccc3)O    		 (4S)-4-[(E)-({3-hydroxy-2-methyl-5-[(E)-2-(1H-tetrazol-5-yl)ethenyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid
    12840 A1AEK 10 C13 H21 N4 O8 P2 S InChI=1S/C13H20N4O8P2S/c1
    -8-11(3-4-24-27(22,23)25-
    26(19,20)21)28-12(7-18)17
    (8)6-10-5-15-9(2)16-13(10
    )14/h5,18H,3-4,6-7H2,1-2H
    3,(H4-,14,15,16,19,20,21,
    22,23)/p+1;
    DKVWQSZJFWOHFA-UHFFFAOYSA-O    		 OCc1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc
    1cnc(C)nc1N; Cc1c(sc([n+]1Cc2cnc(nc2N)C)
    CO)CCOP(=O)(O)OP(=O)(O)O; Cc1ncc(C[n+]2c
    (C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2CO)c(N
    )n1    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(hydroxymethyl)-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    12841 A1AEL 1 C14 H14 F N O6 S InChI=1S/C14H14FNO6S/c15-
    23(21,22)11-5-9(4-10(6-11
    )14(19)20)13(18)16-7-8-2-
    1-3-12(8)17/h4-6,8H,1-3,7
    H2,(H,16,18)(H,19,20)/t8-
    /m0/s1;
    OHQBNPMKJCBHLK-QMMMGPOBSA-N    		 c1c(cc(cc1C(=O)O)S(=O)(=O)F)C(=O)NC[C@@H
    ]2CCCC2=O; c1c(cc(cc1C(=O)O)S(=O)(=O)F)C
    (=O)NCC2CCCC2=O; OC(=O)c1cc(cc(c1)[S](F)
    (=O)=O)C(=O)NC[CH]2CCCC2=O; O=C(NCC1CCCC
    1=O)c1cc(cc(c1)S(F)(=O)=O)C(=O)O; OC(=O)
    c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC[C@@H]2CC
    CC2=O    		 3-(fluorosulfonyl)-5-({[(1S)-2-oxocyclopentyl]methyl}carbamoyl)benzoic acid
    12842 A1AEM
    CHEMBL101626    		 1 C7 H5 F O4 S InChI=1S/C7H5FO4S/c8-13(1
    1,12)6-3-1-5(2-4-6)7(9)10
    /h1-4H,(H,9,10);
    DJUJJHDCOUPERR-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)[S](F)(=O)=O; c1cc(ccc1C
    (=O)O)S(=O)(=O)F; O=S(F)(=O)c1ccc(cc1)C(
    =O)O    		 4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]benzoic acid
    12843 A1AEN
    CHEMBL4211715    		 2 C25 H21 F3 N6 O3 S InChI=1S/C25H21F3N6O3S/c2
    6-16-5-6-34(12-16)38(36,3
    7)33-20-4-3-19(27)21(22(2
    0)28)23(35)18-11-32-25-17
    (18)7-14(8-31-25)15-9-29-
    24(30-10-15)13-1-2-13/h3-
    4,7-11,13,16,33H,1-2,5-6,
    12H2,(H,31,32)/t16-/m0/s1;
    YYACLQUDUDXAPA-INIZCTEOSA-N    		 F[C@H]1CCN(C1)[S](=O)(=O)Nc2ccc(F)c(c2F)
    C(=O)c3c[nH]c4ncc(cc34)c5cnc(nc5)C6CC6;
    c1cc(c(c(c1NS(=O)(=O)N2CC[C@@H](C2)F)F)C
    (=O)c3c[nH]c4c3cc(cn4)c5cnc(nc5)C6CC6)F;
    F[CH]1CCN(C1)[S](=O)(=O)Nc2ccc(F)c(c2F)
    C(=O)c3c[nH]c4ncc(cc34)c5cnc(nc5)C6CC6;
    O=S(=O)(Nc1ccc(F)c(C(=O)c2c[NH]c3ncc(cc3
    2)c2cnc(nc2)C2CC2)c1F)N1CCC(F)C1; c1cc(c
    (c(c1NS(=O)(=O)N2CCC(C2)F)F)C(=O)c3c[nH]
    c4c3cc(cn4)c5cnc(nc5)C6CC6)F    		 (3S)-N-{3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl}-3-fluoropyrrolidine-1-sulfonamide
    12844 A1AEO 2 C21 H18 F N3 O5 InChI=1S/C21H18FN3O5/c22-
    16-6-5-11(8-17-13-3-1-2-4
    -14(13)19(27)24-23-17)7-1
    5(16)20(28)25-10-12(26)9-
    18(25)21(29)30/h1-7,12,18
    ,26H,8-10H2,(H,24,27)(H,2
    9,30)/t12-,18-/m0/s1;
    JKGJSRKNKYMRHL-SGTLLEGYSA-N    		 O[C@H]1C[C@H](N(C1)C(=O)c2cc(CC3=NNC(=O)
    c4ccccc34)ccc2F)C(O)=O; c1ccc2c(c1)C(=NN
    C2=O)Cc3ccc(c(c3)C(=O)N4CC(CC4C(=O)O)O)F
    ; O[CH]1C[CH](N(C1)C(=O)c2cc(CC3=NNC(=O)
    c4ccccc34)ccc2F)C(O)=O; O=C(O)C1CC(O)CN1
    C(=O)c1cc(ccc1F)CC1=NNC(=O)c2ccccc21; c1
    ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4C[
    C@H](C[C@H]4C(=O)O)O)F    		 (4S)-1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}-4-hydroxy-L-proline
    12845 A1AEP 9 C19 H23 N7 O14 P2 InChI=1S/C19H23N7O14P2/c2
    0-15-10-16(22-5-21-15)26(
    6-23-10)18-12(29)14-8(38-
    18)4-36-41(31,32)39-13-7(
    3-35-42(33,34)40-14)37-17
    (11(13)28)25-2-1-9(27)24-
    19(25)30/h1-2,5-8,11-14,1
    7-18,28-29H,3-4H2,(H,31,3
    2)(H,33,34)(H2,20,21,22)(
    H,24,27,30)/t7-,8-,11-,12
    -,13-,14-,17-,18-/m1/s1;
    CYVLWDUVMGUTIY-KPKSGTNCSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O
    [CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]
    4[CH]3O)N6C=CC(=O)NC6=O; c1nc(c2c(n1)n(c
    n2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O
    [C@@H]5[C@@H](COP(=O)(O4)O)O[C@H]([C@@H]
    5O)N6C=CC(=O)NC6=O)O)O)N; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@
    H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@H]4[
    C@H]3O)N6C=CC(=O)NC6=O; c1nc(c2c(n1)n(cn
    2)C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)O
    C(C5O)N6C=CC(=O)NC6=O)O)O)N; Nc1ncnc2c1n
    cn2C1OC2COP(=O)(O)OC3C(COP(=O)(O)OC2C1O)
    OC(C3O)N1C=CC(=O)NC1=O    		 3'3'-cUMP-AMP;
    1-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxooctahydro-2H,5H,7H,12H-5lambda~5~,12lambda~5~-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]pyrimidine-2,4(1H,3H)-dione
    12846 A1AEQ 8 C16 H17 N O S InChI=1S/C16H17NOS/c1-12(
    10-11-18)15-8-9-16(19-15)
    13-4-6-14(7-5-13)17(2)3/h
    4-11H,1-3H3/b12-10+;
    LFXNQATVKSUQRE-ZRDIBKRKSA-N    		 C/C(=C\C=O)c1ccc(s1)c1ccc(cc1)N(C)C; C/C
    (=C\C=O)/c1ccc(s1)c2ccc(cc2)N(C)C; CN(C)
    c1ccc(cc1)c2sc(cc2)C(C)=CC=O; CN(C)c1ccc
    (cc1)c2sc(cc2)\C(C)=C\C=O; CC(=CC=O)c1cc
    c(s1)c2ccc(cc2)N(C)C    		 (2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal
    12847 A1AER
    CHEMBL1812545    		 5 C11 H8 F N5 InChI=1S/C11H8FN5/c12-8-2
    -3-9-7(6-13-10(9)5-8)1-4-
    11-14-16-17-15-11/h1-6,13
    H,(H,14,15,16,17);
    JDBSZVDIUIRSDG-UHFFFAOYSA-N    		 c1cc2c(cc1F)[nH]cc2C=Cc3[nH]nnn3; c1cc2c
    (cc1F)[nH]cc2/C=C/c3[nH]nnn3; Fc1ccc2c([
    nH]cc2\C=C\c3[nH]nnn3)c1; Fc1ccc2c([nH]c
    c2C=Cc3[nH]nnn3)c1; Fc1cc2[NH]cc(/C=C/c3
    nnn[NH]3)c2cc1    		 6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole
    12848 A1AET 4 C17 H10 F N O7 S InChI=1S/C17H10FNO7S/c18-
    27(24,25)12-6-10(5-11(7-1
    2)16(21)22)15(20)19-13-8-
    9-3-1-2-4-14(9)26-17(13)2
    3/h1-8H,(H,19,20)(H,21,22
    );
    ZLPZLUGTNNAOMA-UHFFFAOYSA-N    		 OC(=O)c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC2=C
    c3ccccc3OC2=O; c1ccc2c(c1)C=C(C(=O)O2)NC
    (=O)c3cc(cc(c3)S(=O)(=O)F)C(=O)O; O=C(O)
    c1cc(cc(c1)S(F)(=O)=O)C(=O)NC1=Cc2ccccc2
    OC1=O    		 3-(fluorosulfonyl)-5-[(2-oxo-2H-1-benzopyran-3-yl)carbamoyl]benzoic acid
    12849 A1AEU
    CHEMBL4636197    		 2 C20 H25 F3 N2 O2 InChI=1S/C20H25F3N2O2/c1-
    24-17-3-2-15(20(21,22)23)
    12-16(17)18(26)19(24)6-8-
    25(9-7-19)13-14-4-10-27-1
    1-5-14/h2-3,12,14H,4-11,1
    3H2,1H3;
    CEQWEVQYPPXCIW-UHFFFAOYSA-N    		 CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(
    F)(F)F; FC(F)(F)c1cc2C(=O)C3(CCN(CC3)CC3
    CCOCC3)N(C)c2cc1    		 1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one
    12850 A1AEV
    CHEMBL5561666    		 2 C21 H26 F3 N3 O3 InChI=1S/C21H26F3N3O3/c1-
    25-19(29)27(17-4-2-16(3-5
    -17)21(22,23)24)18(28)20(
    25)8-10-26(11-9-20)14-15-
    6-12-30-13-7-15/h2-5,15H,
    6-14H2,1H3;
    PGRXOQYVDWCZAG-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(cc1)N1C(=O)C2(CCN(CC2)CC2C
    COCC2)N(C)C1=O; CN1C(=O)N(C(=O)C12CCN(CC
    2)CC3CCOCC3)c4ccc(cc4)C(F)(F)F    		 1-methyl-8-[(oxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
    12851 A1AEW 1 C16 H15 Br N4 O4 S InChI=1S/C16H15BrN4O4S/c1
    -24-13-8-7-11(17)9-12(13)
    21-10-16(18-20-21)19-26(2
    2,23)15-6-4-3-5-14(15)25-
    2/h3-10,19H,1-2H3;
    IRKPLEYYYNJDLW-UHFFFAOYSA-N    		 COc1ccccc1S(=O)(=O)Nc2cn(nn2)c3cc(ccc3OC
    )Br; COc1ccc(Br)cc1n2cc(N[S](=O)(=O)c3cc
    ccc3OC)nn2; COc1ccccc1S(=O)(=O)Nc1cn(nn1
    )c1cc(Br)ccc1OC    		 N-[(1M)-1-(5-bromo-2-methoxyphenyl)-1H-1,2,3-triazol-4-yl]-2-methoxybenzene-1-sulfonamide
    12852 A1AEY 8 C18 H18 N6 InChI=1S/C18H18N6/c1-2-4-
    16-14(3-1)15(10-20-16)13-
    5-6-17-18(9-13)24(22-21-1
    7)12-23-8-7-19-11-23/h1-6
    ,9-10,19-20H,7-8,11-12H2;
    SZWPVQXBHWXQID-UHFFFAOYSA-N    		 C1CN(CN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc4
    5; c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)
    CN5CCNC5; c1cc(cc2c1nnn2CN1CCNC1)c1c[NH]
    c2ccccc21    		 (6M)-1-[(imidazolidin-1-yl)methyl]-6-(1H-indol-3-yl)-1H-benzotriazole
    12853 A1AEZ
    CHEMBL5612076    		 0 C61 H84 F N7 O16 InChI=1S/C61H84FN7O16/c1-
    13-47-61(8)54(84-59(77)85
    -61)35(4)49(67-79-24-16-1
    7-38-26-39(31-65-30-38)55
    (73)63-9)33(2)29-60(7,78-
    12)53(83-58-51(72)46(68(1
    0)11)25-34(3)80-58)36(5)5
    2(37(6)57(76)81-47)82-48(
    70)20-23-64-21-14-15-22-6
    6-44-28-45-41(27-43(44)62
    )50(71)42(56(74)75)32-69(
    45)40-18-19-40/h26-28,30-
    37,40,46-47,51-54,58,64,6
    6,72H,13-15,18-25,29H2,1-
    12H3,(H,63,73)(H,74,75)/b
    67-49+/t33-,34-,35+,36+,3
    7-,46+,47-,51-,52+,53-,54
    -,58+,60-,61-/m1/s1;
    QSECVVVQBOHDAY-AALAPHBKSA-N    		 CCC1C2(C(C(C(=NOCC#Cc3cc(cnc3)C(=O)NC)C(
    CC(C(C(C(C(C(=O)O1)C)OC(=O)CCNCCCCNc4cc5
    c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)OC7C(C(
    CC(O7)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)C; CC
    [C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCC
    Nc2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4)[C@
    H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@@H]([C@
    H]5O)N(C)C)[C@@](C)(C[C@@H](C)\C(=N/OCC#
    Cc6cncc(c6)C(=O)NC)[C@H](C)[C@H]7OC(=O)O
    [C@]17C)OC; O=C(O)C1=CN(C2CC2)c2cc(NCCCC
    NCCC(=O)OC3C(C)C(=O)OC(CC)C4(C)OC(=O)OC4
    C(C)\C(=N\OCC#Cc4cc(cnc4)C(=O)NC)C(C)CC(
    C)(OC)C(OC4OC(C)CC(N(C)C)C4O)C3C)c(F)cc2
    C1=O; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)CCN
    CCCCNc2cc3N(C=C(C(O)=O)C(=O)c3cc2F)C4CC4
    )[CH](C)[CH](O[CH]5O[CH](C)C[CH]([CH]5O)
    N(C)C)[C](C)(C[CH](C)C(=NOCC#Cc6cncc(c6)
    C(=O)NC)[CH](C)[CH]7OC(=O)O[C]17C)OC; CC
    [C@@H]1[C@@]2([C@@H]([C@H](/C(=N/OCC#Cc3
    cc(cnc3)C(=O)NC)/[C@@H](C[C@@]([C@@H]([C
    @H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CCNCCCC
    Nc4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)C)O
    [C@H]7[C@@H]([C@H](C[C@H](O7)C)N(C)C)O)(
    C)OC)C)C)OC(=O)O2)C    		 1-cyclopropyl-7-[(4-{[3-({(3aR,4R,7R,8S,9S,10R,11R,13R,14E,15S,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-14-[({3-[5-(methylcarbamoyl)pyridin-3-yl]prop-2-yn-1-yl}oxy)imino]-2,6-dioxododecahydro-2H,4H-[1,3]dioxolo[4,5-c]oxacyclotetradecin-8-yl}oxy)-3-oxopropyl]amino}butyl)amino]-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (non-preferred name);
    macrolone MCX-66
    12854 A1AF4
    CHEMBL5095226
    DB18115    		 1 C28 H30 F N5 O5 InChI=1S/C28H30FN5O5/c29-
    21-12-17(14-32-15-19(16-3
    2)33-8-10-39-11-9-33)4-5-
    18(21)13-30-22-3-1-2-20-2
    5(22)28(38)34(27(20)37)23
    -6-7-24(35)31-26(23)36/h1
    -5,12,19,23,30H,6-11,13-1
    6H2,(H,31,35,36)/t23-/m0/
    s1;
    NZYDBVQXOGPDDU-QHCPKHFHSA-N    		 c1cc2c(c(c1)NCc3ccc(cc3F)CN4CC(C4)N5CCOC
    C5)C(=O)N(C2=O)C6CCC(=O)NC6=O; c1cc2c(c(
    c1)NCc3ccc(cc3F)CN4CC(C4)N5CCOCC5)C(=O)N
    (C2=O)[C@H]6CCC(=O)NC6=O; Fc1cc(CN2CC(C2
    )N3CCOCC3)ccc1CNc4cccc5C(=O)N([C@H]6CCC(
    =O)NC6=O)C(=O)c45; O=C1NC(=O)CCC1N1C(=O)
    c2cccc(NCc3ccc(cc3F)CN3CC(C3)N3CCOCC3)c2
    C1=O; Fc1cc(CN2CC(C2)N3CCOCC3)ccc1CNc4cc
    cc5C(=O)N([CH]6CCC(=O)NC6=O)C(=O)c45    		 Golcadomide
    12855 A1AF5
    CHEMBL4860700    		 8 C20 H22 N6 InChI=1S/C20H22N6/c1-2-4-
    18-16(3-1)17(14-22-18)15-
    5-6-19-20(13-15)26(24-23-
    19)12-11-25-9-7-21-8-10-2
    5/h1-6,13-14,21-22H,7-12H
    2;
    RBVHLCAWUKSDHN-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CCN
    5CCNCC5; C1CN(CCN1)CCn2nnc3ccc(cc23)c4c[
    nH]c5ccccc45; c1cc(cc2c1nnn2CCN1CCNCC1)c
    1c[NH]c2ccccc21    		 (6M)-6-(1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-benzotriazole
    12856 A1AF6 3 C24 H31 N5 O2 InChI=1S/C24H31N5O2/c30-2
    1-12-11-18-8-4-10-20(22(1
    8)25-21)29-24(31)26-23(27
    -29)19-9-5-14-28(16-19)15
    -13-17-6-2-1-3-7-17/h4,8,
    10-12,17,19H,1-3,5-7,9,13
    -16H2,(H,25,30)(H,26,27,3
    1)/t19-/m0/s1;
    PKPAUALIHFTDDG-IBGZPJMESA-N    		 c1cc2c(c(c1)N3C(=O)NC(=N3)C4CCCN(C4)CCC5
    CCCCC5)NC(=O)C=C2; c1cc2c(c(c1)N3C(=O)NC
    (=N3)[C@H]4CCCN(C4)CCC5CCCCC5)NC(=O)C=C2
    ; O=C1Nc2c(cccc2N3N=C(NC3=O)[CH]4CCCN(CC
    C5CCCCC5)C4)C=C1; O=C1Nc2c(cccc2C=C1)N1N
    =C(NC1=O)C1CCCN(CCC2CCCCC2)C1; O=C1Nc2c(
    cccc2N3N=C(NC3=O)[C@H]4CCCN(CCC5CCCCC5)C
    4)C=C1    		 (8M)-8-{3-[(3S)-1-(2-cyclohexylethyl)piperidin-3-yl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}quinolin-2(1H)-one
    12857 A1AF7 6 C40 H77 O10 P InChI=1S/C40H77O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-40(44)50
    -38(36-49-51(45,46)48-34-
    37(42)33-41)35-47-39(43)3
    1-29-27-25-23-21-19-16-14
    -12-10-8-6-4-2/h17-18,37-
    38,41-42H,3-16,19-36H2,1-
    2H3,(H,45,46)/b18-17-/t37
    -,38-/m1/s1;
    PAZGBAOHGQRCBP-LLSCNKDYSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC
    [C@@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC;
    CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    C[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC; CCC
    CCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[
    C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC; CC
    CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O
    )OC(=O)CCCCCCCC=CCCCCCCCC; O=C(OC(COP(O)
    (=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCC)CCCC
    CCC/C=C\CCCCCCCC    		 (19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9Z)-octadec-9-enoate
    12858 A1AF8 2 C19 H32 N2 O5 InChI=1S/C19H32N2O5/c22-1
    6(14-8-4-3-5-9-14)12-13-2
    1-15(18(25)20-19(21)26)10
    -6-1-2-7-11-17(23)24/h14-
    16,22H,1-13H2,(H,23,24)(H
    ,20,25,26)/t15-,16+/m0/s1;
    ZIDQIOZJEJFMOH-JKSUJKDBSA-N    		 O[CH](CCN1[CH](CCCCCCC(O)=O)C(=O)NC1=O)C
    2CCCCC2; C1CCC(CC1)[C@@H](CCN2[C@H](C(=O
    )NC2=O)CCCCCCC(=O)O)O; O[C@H](CCN1[C@@H]
    (CCCCCCC(O)=O)C(=O)NC1=O)C2CCCCC2; OC(CC
    N1C(=O)NC(=O)C1CCCCCCC(=O)O)C1CCCCC1; C1
    CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O)
    O    		 7-{(4S)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2,5-dioxoimidazolidin-4-yl}heptanoic acid
    12859 A1AFA 1 C16 H13 Cl2 N O3 InChI=1S/C16H13Cl2NO3/c17
    -11-6-7-12(13(18)9-11)15(
    20)19-14(16(21)22)8-10-4-
    2-1-3-5-10/h1-7,9,14H,8H2
    ,(H,19,20)(H,21,22)/t14-/
    m0/s1;
    KDUPLHIWRBQFEC-AWEZNQCLSA-N    		 OC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc(Cl)cc2C
    l; c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)c2ccc(
    cc2Cl)Cl; c1ccc(cc1)CC(C(=O)O)NC(=O)c2cc
    c(cc2Cl)Cl; OC(=O)[C@H](Cc1ccccc1)NC(=O)
    c2ccc(Cl)cc2Cl; O=C(NC(Cc1ccccc1)C(=O)O)
    c1ccc(Cl)cc1Cl    		 N-(2,4-dichlorobenzoyl)-L-phenylalanine
    12860 A1AFC 1 C6 H9 N S InChI=1S/C6H9NS/c1-4-5(2)
    8-6(3)7-4/h1-3H3;
    BAMPVSWRQZNDQC-UHFFFAOYSA-N    		 Cc1sc(C)c(C)n1; Cc1c(sc(n1)C)C; Cc1sc(C)
    nc1C    		 2,4,5-trimethyl-1,3-thiazole
    12861 A1AFD 2 C23 H21 Br Cl N3 O InChI=1S/C23H21BrClN3O/c2
    4-20-14-19(15-26-16-20)23
    (29)28-12-10-27(11-13-28)
    22(17-4-2-1-3-5-17)18-6-8
    -21(25)9-7-18/h1-9,14-16,
    22H,10-13H2/t22-/m0/s1;
    HUHIPWIDNVSBFL-QFIPXVFZSA-N    		 c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N3CCN(CC3)
    C(=O)c4cc(cnc4)Br; Brc1cc(cnc1)C(=O)N1CC
    N(CC1)C(c1ccc(Cl)cc1)c1ccccc1; Clc1ccc(c
    c1)[CH](N2CCN(CC2)C(=O)c3cncc(Br)c3)c4cc
    ccc4; c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3
    )C(=O)c4cc(cnc4)Br; Clc1ccc(cc1)[C@@H](N
    2CCN(CC2)C(=O)c3cncc(Br)c3)c4ccccc4    		 (5-bromopyridin-3-yl){4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methanone
    12862 A1AFE 2 C27 H23 N3 O3 S InChI=1S/C27H23N3O3S/c31-
    27(23-16-28-15-19-9-12-29
    -26(19)23)30-13-10-18(11-
    14-30)25-21-6-2-1-5-20(21
    )17-34(32,33)24-8-4-3-7-2
    2(24)25/h1-9,12,15-16,29H
    ,10-11,13-14,17H2;
    SQWIJPFDIKPQCT-UHFFFAOYSA-N    		 c1ccc2c(c1)CS(=O)(=O)c3ccccc3C2=C4CCN(CC
    4)C(=O)c5cncc6c5[nH]cc6; O=C(N1CCC(CC1)=
    C2c3ccccc3C[S](=O)(=O)c4ccccc24)c5cncc6c
    c[nH]c56; O=C(c1cncc2cc[NH]c21)N1CC/C(CC
    1)=C1/c2ccccc2S(=O)(=O)Cc2ccccc12    		 11-[1-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperidin-4-ylidene]-6,11-dihydro-5H-5lambda~6~-dibenzo[b,e]thiepine-5,5-dione;
    NZ-804
    12863 A1AFF 2 C13 H18 N2 O2 S2 InChI=1S/C13H18N2O2S2/c16
    -19(17,13-7-4-10-18-13)15
    -9-8-12(14-15)11-5-2-1-3-
    6-11/h1-3,5-6,12-14H,4,7-
    10H2/t12-,13+/m0/s1;
    QQHBJUBVNXKFQI-QWHCGFSZSA-N    		 c1ccc(cc1)[C@@H]2CCN(N2)S(=O)(=O)[C@@H]3
    CCCS3; c1ccc(cc1)C2CCN(N2)S(=O)(=O)C3CCC
    S3; O=[S](=O)([CH]1CCCS1)N2CC[CH](N2)c3c
    cccc3; O=[S](=O)([C@@H]1CCCS1)N2CC[C@H](
    N2)c3ccccc3; O=S(=O)(N1CCC(N1)c1ccccc1)C
    1CCCS1    		 (3S)-3-phenyl-1-[(2R)-thiolane-2-sulfonyl]pyrazolidine
    12864 A1AFG 1 C38 H38 N6 O3 S InChI=1S/C38H38N6O3S/c1-2
    2-29(19-39-44(22)21-38-16
    -23-13-24(17-38)15-25(14-
    23)18-38)27-9-10-33(41-34
    (27)36(46)47)43-12-11-26-
    5-4-6-28(30(26)20-43)35(4
    5)42-37-40-31-7-2-3-8-32(
    31)48-37/h2-10,19,23-25H,
    11-18,20-21H2,1H3,(H,46,4
    7)(H,40,42,45)/t23-,24-,2
    5-,38+;
    QCQQONWEDCOTBV-XBSKGOHMSA-N    		 Cc1n(CC23CC4CC(CC(C4)C2)C3)ncc1c1ccc(nc1
    C(=O)O)N1CCc2cccc(c2C1)C(=O)Nc1nc2ccccc2
    s1; Cc1c(cnn1CC23CC4CC(C2)CC(C4)C3)c5ccc
    (nc5C(=O)O)N6CCc7cccc(c7C6)C(=O)Nc8nc9cc
    ccc9s8; Cc1n(CC23CC4CC(CC(C4)C2)C3)ncc1c
    5ccc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccc
    cc9n8)c7C6    		 (3M)-3-(1-{[(1r,3R,5S,7r)-adamantan-1-yl]methyl}-5-methyl-1H-pyrazol-4-yl)-6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}pyridine-2-carboxylic acid
    12865 A1AFH
    CHEMBL4073250    		 4 C17 H19 N3 O4 InChI=1S/C17H19N3O4/c1-2-
    23-14-8-12-10(7-13(14)16(
    18)22)5-6-19-17(12)24-9-1
    1-3-4-15(21)20-11/h5-8,11
    H,2-4,9H2,1H3,(H2,18,22)(
    H,20,21)/t11-/m0/s1;
    WMLLUHFTFWNDCD-NSHDSACASA-N    		 NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OCC;
    CCOc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N
    )=O; CCOc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=
    O)N; CCOc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)c
    c1C(=O)N; CCOc1cc2c(OC[CH]3CCC(=O)N3)ncc
    c2cc1C(N)=O    		 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
    12866 A1AFO
    CHEMBL4100091    		 4 C16 H17 N3 O4 InChI=1S/C16H17N3O4/c1-22
    -13-7-11-9(6-12(13)15(17)
    21)4-5-18-16(11)23-8-10-2
    -3-14(20)19-10/h4-7,10H,2
    -3,8H2,1H3,(H2,17,21)(H,1
    9,20)/t10-/m0/s1;
    DKOZNISSKWTTSU-JTQLQIEISA-N    		 COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)
    =O; NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1O
    C; COc1cc2c(OC[CH]3CCC(=O)N3)nccc2cc1C(N
    )=O; COc1cc2c(ccnc2OCC3CCC(=O)N3)cc1C(=O
    )N; COc1cc2c(ccnc2OC[C@@H]3CCC(=O)N3)cc1
    C(=O)N    		 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
    12867 A1AFR
    CHEMBL3701282    		 2 C22 H24 N6 O3 InChI=1S/C22H24N6O3/c1-4-
    19(29)27-8-7-15(12-27)28-
    22-20(21(23)24-13-25-22)1
    8(26-28)6-5-14-9-16(30-2)
    11-17(10-14)31-3/h9-11,13
    ,15H,4,7-8,12H2,1-3H3,(H2
    ,23,24,25)/t15-/m0/s1;
    DZLNAZQOANZLHT-HNNXBMFYSA-N    		 CCC(=O)N1CCC(C1)n2c3c(c(n2)C#Cc4cc(cc(c4
    )OC)OC)c(ncn3)N; CCC(=O)N1CC[CH](C1)n2nc
    (C#Cc3cc(OC)cc(OC)c3)c4c(N)ncnc24; CCC(=
    O)N1CC[C@@H](C1)n2c3c(c(n2)C#Cc4cc(cc(c4
    )OC)OC)c(ncn3)N; CCC(=O)N1CC[C@@H](C1)n2
    nc(C#Cc3cc(OC)cc(OC)c3)c4c(N)ncnc24; CCC
    (=O)N1CCC(C1)n1nc(C#Cc2cc(OC)cc(OC)c2)c2
    c(N)ncnc21    		 1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]propan-1-one
    12868 A1AFT 4 C20 H14 Br F2 N3 O2 S InChI=1S/C20H14BrF2N3O2S/
    c1-3-14-16(11-4-5-13(22)1
    2(21)6-11)17-18(29-14)24-
    10-25(19(17)28)7-15(27)26
    -8-20(2,23)9-26/h1,4-6,10
    H,7-9H2,2H3;
    YKNBSYYYBWQJQW-UHFFFAOYSA-N    		 CC1(CN(C1)C(=O)CN2C=Nc3c(c(c(s3)C#C)c4cc
    c(c(c4)Br)F)C2=O)F; CC1(F)CN(C1)C(=O)CN1
    C=Nc2sc(C#C)c(c2C1=O)c1ccc(F)c(Br)c1; CC
    1(F)CN(C1)C(=O)CN2C=Nc3sc(C#C)c(c4ccc(F)
    c(Br)c4)c3C2=O    		 (5M)-5-(3-bromo-4-fluorophenyl)-6-ethynyl-3-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4(3H)-one
    12869 A1AFU
    CHEMBL274384    		 2 C20 H24 Br N3 O InChI=1S/C20H24BrN3O/c1-4
    -24(5-2)20(25)12-9-14-13-
    7-6-8-16-18(13)15(19(21)2
    2-16)10-17(14)23(3)11-12/
    h6-9,12,17,22H,4-5,10-11H
    2,1-3H3/t12-,17-/m1/s1;
    VKRAXSZEDRWLAG-SJKOYZFVSA-N    		 CCN(CC)C(=O)C1CN(C2Cc3c4c(cccc4[nH]c3Br)
    C2=C1)C; CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2C
    c3c(Br)[nH]c4cccc(C2=C1)c34; CCN(CC)C(=O
    )[C@H]1CN([C@@H]2Cc3c4c(cccc4[nH]c3Br)C2
    =C1)C; CCN(CC)C(=O)[CH]1CN(C)[CH]2Cc3c(B
    r)[nH]c4cccc(C2=C1)c34; CCN(CC)C(=O)C1C=
    C2C(Cc3c(Br)[NH]c4cccc2c34)N(C)C1    		 2-bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
    12870 A1AFV
    CHEMBL12420
    DB01488    		 2 C12 H16 N2 InChI=1S/C12H16N2/c1-14(2
    )8-7-10-9-13-12-6-4-3-5-1
    1(10)12/h3-6,9,13H,7-8H2,
    1-2H3;
    DMULVCHRPCFFGV-UHFFFAOYSA-N    		 CN(C)CCc1c[NH]c2ccccc21; CN(C)CCc1c[nH]c
    2c1cccc2; CN(C)CCc1c[nH]c2ccccc12    		 2-(1H-indol-3-yl)-N,N-dimethylethan-1-amine
    12871 A1AFW
    CHEMBL26687
    DB19083    		 2 C11 H17 N O3 InChI=1S/C11H17NO3/c1-13-
    9-6-8(4-5-12)7-10(14-2)11
    (9)15-3/h6-7H,4-5,12H2,1-
    3H3;
    RHCSKNNOAZULRK-UHFFFAOYSA-N    		 COc1c(cc(cc1OC)CCN)OC; COc1cc(cc(c1OC)OC
    )CCN; COc1cc(CCN)cc(OC)c1OC    		 Mescaline;
    2-(3,4,5-trimethoxyphenyl)ethan-1-amine
    12872 A1AFX 2 C22 H28 N2 O3 InChI=1S/C22H28N2O3/c1-6-
    13-27-20-10-8-7-9-18(20)1
    6-23-12-11-17-14-22(26-5)
    19(24(2)3)15-21(17)25-4/h
    1,7-10,14-15,23H,11-13,16
    H2,2-5H3;
    NDHJMNFRHQYXKX-UHFFFAOYSA-N    		 CN(C)c1cc(c(cc1OC)CCNCc2ccccc2OCC#C)OC;
    COc1cc(N(C)C)c(OC)cc1CCNCc2ccccc2OCC#C;
    COc1cc(CCNCc2ccccc2OCC#C)c(cc1N(C)C)OC    		 2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline
    12873 A1AFY 2 C6 H10 O4 InChI=1S/C6H10O4/c1-6(10,
    2-3-7)4-5(8)9/h3,10H,2,4H
    2,1H3,(H,8,9)/t6-/m1/s1;
    CWCYSIIDJAVQSK-ZCFIWIBFSA-N    		 C[C](O)(CC=O)CC(O)=O; CC(O)(CC=O)CC(O)=O
    ; CC(CC=O)(CC(=O)O)O; C[C@@](CC=O)(CC(=O
    )O)O; C[C@@](O)(CC=O)CC(O)=O    		 (R)-mevaldehyde;
    (3R)-3-hydroxy-3-methyl-5-oxopentanoic acid
    12874 A1AG0 18 C22 H19 Cl N4 O2 InChI=1S/C22H19ClN4O2/c1-
    13(14-6-15(9-24-8-14)22-2
    6-11-21(23)27-22)29-17-2-
    3-20-19(7-17)18-4-5-28-12
    -16(18)10-25-20/h2-3,6-11
    ,13H,4-5,12H2,1H3,(H,26,2
    7)/t13-/m1/s1;
    ZZTIEDAGFODKQY-CYBMUJFWSA-N    		 CC(c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc4c(c3)
    c5c(cn4)COCC5; C[C@@H](Oc1ccc2ncc3COCCc3
    c2c1)c4cncc(c4)c5[nH]cc(Cl)n5; Clc1nc([N
    H]c1)c1cc(cnc1)C(C)Oc1cc2c3CCOCc3cnc2cc1
    ; C[C@H](c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc
    4c(c3)c5c(cn4)COCC5; C[CH](Oc1ccc2ncc3CO
    CCc3c2c1)c4cncc(c4)c5[nH]cc(Cl)n5    		 9-{(1R)-1-[(5P)-5-(4-chloro-1H-imidazol-2-yl)pyridin-3-yl]ethoxy}-1,4-dihydro-2H-pyrano[3,4-c]quinoline
    12875 A1AG1 13 C29 H38 Cl2 N4 O2 InChI=1S/C29H38Cl2N4O2/c1
    -19(2)14-26(28(36)33-17-2
    1-9-11-24(30)25(31)15-21)
    34-13-12-23(10-8-20-6-4-3
    -5-7-20)35-18-22(32)16-27
    (35)29(34)37/h3-7,9,11,15
    ,19,22-23,26-27H,8,10,12-
    14,16-18,32H2,1-2H3,(H,33
    ,36)/t22-,23-,26-,27+/m1/
    s1;
    OUNCNWBQPZONLJ-CIMSBJEKSA-N    		 CC(C)C[C@H](C(=O)NCc1ccc(c(c1)Cl)Cl)N2CC
    [C@H](N3C[C@@H](C[C@H]3C2=O)N)CCc4ccccc4
    ; Clc1ccc(cc1Cl)CNC(=O)C(CC(C)C)N1CCC(CC
    c2ccccc2)N2CC(N)CC2C1=O; CC(C)C[CH](N1CC
    [CH](CCc2ccccc2)N3C[CH](N)C[CH]3C1=O)C(=
    O)NCc4ccc(Cl)c(Cl)c4; CC(C)CC(C(=O)NCc1c
    cc(c(c1)Cl)Cl)N2CCC(N3CC(CC3C2=O)N)CCc4c
    cccc4; CC(C)C[C@@H](N1CC[C@@H](CCc2ccccc
    2)N3C[C@H](N)C[C@H]3C1=O)C(=O)NCc4ccc(Cl
    )c(Cl)c4    		 (2R)-2-[(5R,6S,8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide
    12876 A1AG2 1 C26 H24 F I N6 O4 S InChI=1S/C26H24FIN6O4S/c2
    7-17-4-3-15(23(36)16(17)1
    1-35)10-33-5-1-2-14(8-33)
    9-34-25-22(24(29)30-12-31
    -25)32-26(34)39-21-7-20-1
    9(6-18(21)28)37-13-38-20/
    h3-4,6-7,11-12,14,36H,1-2
    ,5,8-10,13H2,(H2,29,30,31
    )/t14-/m0/s1;
    KTMOYNRHBABLKL-AWEZNQCLSA-N    		 c1cc(c(c(c1CN2CCCC(C2)Cn3c4c(c(ncn4)N)nc
    3Sc5cc6c(cc5I)OCO6)O)C=O)F; Fc1ccc(CN2CC
    CC(C2)Cn2c3ncnc(N)c3nc2Sc2cc3OCOc3cc2I)c
    (O)c1C=O; c1cc(c(c(c1CN2CCC[C@@H](C2)Cn3
    c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6)O)C=O)
    F; Nc1ncnc2n(C[CH]3CCCN(C3)Cc4ccc(F)c(C=
    O)c4O)c(Sc5cc6OCOc6cc5I)nc12; Nc1ncnc2n(
    C[C@@H]3CCCN(C3)Cc4ccc(F)c(C=O)c4O)c(Sc5
    cc6OCOc6cc5I)nc12    		 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}-6-fluoro-2-hydroxybenzaldehyde
    12877 A1AG4 2 C13 H8 Cl2 F N O4 S InChI=1S/C13H8Cl2FNO4S/c1
    4-10-4-2-8(6-11(10)15)22(
    20,21)17-7-1-3-9(13(18)19
    )12(16)5-7/h1-6,17H,(H,18
    ,19);
    MZRQIERHJHPZRP-UHFFFAOYSA-N    		 c1cc(c(cc1NS(=O)(=O)c2ccc(c(c2)Cl)Cl)F)C
    (=O)O; OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)
    c(Cl)c2)cc1F; Clc1ccc(cc1Cl)S(=O)(=O)Nc1
    ccc(C(=O)O)c(F)c1    		 4-(3,4-dichlorobenzene-1-sulfonamido)-2-fluorobenzoic acid
    12878 A1AG5 2 C16 H10 Cl2 N2 O4 S InChI=1S/C16H10Cl2N2O4S/c
    17-12-5-3-9(8-13(12)18)25
    (23,24)20-14-6-4-11(16(21
    )22)10-2-1-7-19-15(10)14/
    h1-8,20H,(H,21,22);
    FOXJHCVTBQEFGO-UHFFFAOYSA-N    		 OC(=O)c1ccc(N[S](=O)(=O)c2ccc(Cl)c(Cl)c2
    )c3ncccc13; Clc1ccc(cc1Cl)S(=O)(=O)Nc1cc
    c(c2cccnc12)C(=O)O; c1cc2c(ccc(c2nc1)NS(
    =O)(=O)c3ccc(c(c3)Cl)Cl)C(=O)O    		 8-(3,4-dichlorobenzene-1-sulfonamido)quinoline-5-carboxylic acid
    12879 A1AG6 1 C20 H20 Cl N3 O5 S InChI=1S/C20H20ClN3O5S/c1
    -24-10-15-14(20(25)26)6-7
    -17(19(15)22-24)23-30(27,
    28)13-5-8-18(16(21)9-13)2
    9-11-12-3-2-4-12/h5-10,12
    ,23H,2-4,11H2,1H3,(H,25,2
    6);
    YQZJJRYTQVNURJ-UHFFFAOYSA-N    		 Cn1cc2c(ccc(N[S](=O)(=O)c3ccc(OCC4CCC4)c
    (Cl)c3)c2n1)C(O)=O; Cn1cc2c(ccc(c2n1)NS(
    =O)(=O)c3ccc(c(c3)Cl)OCC4CCC4)C(=O)O; Cl
    c1cc(ccc1OCC1CCC1)S(=O)(=O)Nc1ccc(c2cn(C
    )nc21)C(=O)O    		 7-[3-chloro-4-(cyclobutylmethoxy)benzene-1-sulfonamido]-2-methyl-2H-indazole-4-carboxylic acid
    12880 A1AG7 4 C33 H32 Cl N5 O3 InChI=1S/C33H32ClN5O3/c1-
    35-32(40)30(23-15-9-4-10-
    16-23)39-28-17-24(33(41)4
    2)26(34)18-27(28)36-31(39
    )25-20-38(19-21-11-5-2-6-
    12-21)37-29(25)22-13-7-3-
    8-14-22/h2-3,5-8,11-14,17
    -18,20,23,30H,4,9-10,15-1
    6,19H2,1H3,(H,35,40)(H,41
    ,42)/t30-/m1/s1;
    FZXOIQUTLQABCO-SSEXGKCCSA-N    		 CNC(=O)[C@@H](C1CCCCC1)n2c3cc(C(O)=O)c(C
    l)cc3nc2c4cn(Cc5ccccc5)nc4c6ccccc6; CNC(
    =O)[C@@H](C1CCCCC1)n2c3cc(c(cc3nc2c4cn(n
    c4c5ccccc5)Cc6ccccc6)Cl)C(=O)O; CNC(=O)C
    (C1CCCCC1)n1c2cc(C(=O)O)c(Cl)cc2nc1c1cn(
    Cc2ccccc2)nc1c1ccccc1; CNC(=O)[CH](C1CCC
    CC1)n2c3cc(C(O)=O)c(Cl)cc3nc2c4cn(Cc5ccc
    cc5)nc4c6ccccc6; CNC(=O)C(C1CCCCC1)n2c3c
    c(c(cc3nc2c4cn(nc4c5ccccc5)Cc6ccccc6)Cl)
    C(=O)O    		 (2P)-2-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)-5-chloro-1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-1H-1,3-benzimidazole-6-carboxylic acid
    12881 A1AG8
    CHEMBL555196    		 1 C34 H38 O13 InChI=1S/C34H38O13/c1-40-
    20-12-10-19(11-13-20)34-2
    7(18-8-6-5-7-9-18)26(30(3
    8)42-3)29(37)33(34,39)28-
    23(41-2)14-21(15-24(28)47
    -34)45-32-31(43-4)44-17-2
    5(46-32)22(36)16-35/h5-15
    ,22,25-27,29,31-32,35-37,
    39H,16-17H2,1-4H3/t22-,25
    -,26-,27-,29-,31-,32-,33+
    ,34+/m1/s1;
    GVKXFVCXBFGBCD-QKDMMWSPSA-N    		 CO[C@@H]1OC[C@@H](O[C@H]1Oc2cc(OC)c3c(O[
    C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O
    )OC)c5ccccc5)c6ccc(OC)cc6)c2)[C@H](O)CO;
    COC1OCC(OC1Oc1cc(OC)c2c(OC3(c4ccc(OC)cc
    4)C(c4ccccc4)C(C(=O)OC)C(O)C23O)c1)C(O)C
    O; COc1ccc(cc1)[C@]23[C@@H]([C@H]([C@H](
    [C@]2(c4c(cc(cc4OC)O[C@H]5[C@@H](OC[C@@H
    ](O5)[C@@H](CO)O)OC)O3)O)O)C(=O)OC)c6ccc
    cc6; COc1ccc(cc1)C23C(C(C(C2(c4c(cc(cc4O
    C)OC5C(OCC(O5)C(CO)O)OC)O3)O)O)C(=O)OC)c
    6ccccc6; CO[CH]1OC[CH](O[CH]1Oc2cc(OC)c3
    c(O[C]4([CH]([CH]([CH](O)[C]34O)C(=O)OC)
    c5ccccc5)c6ccc(OC)cc6)c2)[CH](O)CO    		 silvestrol;
    methyl (1R,2R,3S,3aR,8bS)-6-({(2S,3R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate
    12882 A1AGA 2 C26 H37 F N4 O9 S InChI=1S/C26H37FN4O9S/c1-
    15(2)10-20(24(34)29-21(25
    (35)41(37,38)39)12-17-8-9
    -28-23(17)33)30-26(36)40-
    14-19-6-7-22(32)31(19)13-
    16-4-3-5-18(27)11-16/h3-5
    ,11,15,17,19-21,25,35H,6-
    10,12-14H2,1-2H3,(H,28,33
    )(H,29,34)(H,30,36)(H,37,
    38,39)/t17-,19-,20-,21-,2
    5-/m0/s1;
    WUKOFKVFVKFOQQ-BEGIFEFTSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@@H](O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC
    (=O)N2Cc3cccc(c3)F; CC(C)C[CH](NC(=O)OC[
    CH]1CCC(=O)N1Cc2cccc(F)c2)C(=O)N[CH](C[C
    H]3CCNC3=O)[CH](O)[S](O)(=O)=O; CC(C)C[C
    @H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2cccc(F)c2
    )C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[
    S](O)(=O)=O; O=C1NCCC1CC(NC(=O)C(CC(C)C)
    NC(=O)OCC1CCC(=O)N1Cc1cc(F)ccc1)C(O)S(=O
    )(=O)O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S
    (=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3cccc(c3)
    F    		 (1S,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12883 A1AGB 2 C26 H37 F N4 O9 S InChI=1S/C26H37FN4O9S/c1-
    15(2)10-20(24(34)29-21(25
    (35)41(37,38)39)12-17-8-9
    -28-23(17)33)30-26(36)40-
    14-19-6-7-22(32)31(19)13-
    16-4-3-5-18(27)11-16/h3-5
    ,11,15,17,19-21,25,35H,6-
    10,12-14H2,1-2H3,(H,28,33
    )(H,29,34)(H,30,36)(H,37,
    38,39)/t17-,19-,20-,21-,2
    5+/m0/s1;
    WUKOFKVFVKFOQQ-SCILSMOKSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2cccc
    (F)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S
    ](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1C
    CC(=O)N1Cc2cccc(F)c2)C(=O)N[C@@H](C[C@@H
    ]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)C[C
    @@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(
    =O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2Cc3cccc
    (c3)F; O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)
    OCC1CCC(=O)N1Cc1cc(F)ccc1)C(O)S(=O)(=O)O
    ; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=
    O)O)NC(=O)OCC2CCC(=O)N2Cc3cccc(c3)F    		 (1R,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12884 A1AGD 6 C28 H46 O2 InChI=1S/C28H46O2/c1-20(2
    )11-8-12-21(3)13-9-14-22(
    4)15-10-16-23(5)17-18-26-
    19-27(29)24(6)25(7)28(26)
    30/h17,19-22H,8-16,18H2,1
    -7H3/b23-17+;
    ZPVFWTSVFVOTQH-HAVVHWLPSA-N    		 CC1=C(C(=O)C(=CC1=O)CC=C(C)CCCC(C)CCCC(C
    )CCCC(C)C)C; CC(C)CCC[C@@H](C)CCC[C@@H](
    C)CCC/C(C)=C/CC1=CC(=O)C(=C(C)C1=O)C; CC
    1=C(C(=O)C(=CC1=O)C/C=C(\C)/CCCC(C)CCCC(
    C)CCCC(C)C)C; CC(C)CCC[CH](C)CCC[CH](C)C
    CCC(C)=CCC1=CC(=O)C(=C(C)C1=O)C; CC=1C(=
    O)C=C(C\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C(
    =O)C=1C    		 2,3-dimethyl-5-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
    12885 A1AGE 2 C26 H38 N4 O9 S InChI=1S/C26H38N4O9S/c1-1
    6(2)12-20(24(33)28-21(25(
    34)40(36,37)38)13-18-10-1
    1-27-23(18)32)29-26(35)39
    -15-19-8-9-22(31)30(19)14
    -17-6-4-3-5-7-17/h3-7,16,
    18-21,25,34H,8-15H2,1-2H3
    ,(H,27,32)(H,28,33)(H,29,
    35)(H,36,37,38)/t18-,19-,
    20-,21-,25+/m0/s1;
    AUDFKQBBLRSAHE-ROYUMMMZSA-N    		 O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC
    (=O)N1Cc1ccccc1)C(O)S(=O)(=O)O; CC(C)CC(
    C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)
    OCC2CCC(=O)N2Cc3ccccc3; CC(C)C[C@H](NC(=
    O)OC[C@@H]1CCC(=O)N1Cc2ccccc2)C(=O)N[C@@
    H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O;
    CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1
    =O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)
    N2Cc3ccccc3; CC(C)C[CH](NC(=O)OC[CH]1CCC
    (=O)N1Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O
    )[CH](O)[S](O)(=O)=O    		 (1R,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12886 A1AGF 2 C26 H38 N4 O9 S InChI=1S/C26H38N4O9S/c1-1
    6(2)12-20(24(33)28-21(25(
    34)40(36,37)38)13-18-10-1
    1-27-23(18)32)29-26(35)39
    -15-19-8-9-22(31)30(19)14
    -17-6-4-3-5-7-17/h3-7,16,
    18-21,25,34H,8-15H2,1-2H3
    ,(H,27,32)(H,28,33)(H,29,
    35)(H,36,37,38)/t18-,19-,
    20-,21-,25-/m0/s1;
    AUDFKQBBLRSAHE-SQDATOHTSA-N    		 O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC
    (=O)N1Cc1ccccc1)C(O)S(=O)(=O)O; CC(C)CC(
    C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)
    OCC2CCC(=O)N2Cc3ccccc3; CC(C)C[C@@H](C(=
    O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O
    )NC(=O)OC[C@@H]2CCC(=O)N2Cc3ccccc3; CC(C
    )C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2ccccc2)C
    (=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O
    )=O; CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N
    1Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)
    [C@@H](O)[S](O)(=O)=O    		 (1S,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12887 A1AGG 4 C27 H40 N4 O9 S InChI=1S/C27H40N4O9S/c1-1
    7(2)14-21(25(34)29-22(26(
    35)41(37,38)39)15-19-10-1
    2-28-24(19)33)30-27(36)40
    -16-20-8-9-23(32)31(20)13
    -11-18-6-4-3-5-7-18/h3-7,
    17,19-22,26,35H,8-16H2,1-
    2H3,(H,28,33)(H,29,34)(H,
    30,36)(H,37,38,39)/t19-,2
    0-,21-,22-,26-/m0/s1;
    FDODUQVFBIGMCE-KAWFJRQCSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N
    2CCc3ccccc3; CC(C)CC(C(=O)NC(CC1CCNC1=O)
    C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CCc3cc
    ccc3; CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1C
    Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](
    O)[S](O)(=O)=O; O=C1NCCC1CC(NC(=O)C(CC(C
    )C)NC(=O)OCC1CCC(=O)N1CCc1ccccc1)C(O)S(=
    O)(=O)O; CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(
    =O)N1CCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCN
    C3=O)[C@@H](O)[S](O)(=O)=O    		 (1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12888 A1AGH 2 C27 H40 N4 O9 S InChI=1S/C27H40N4O9S/c1-1
    7(2)14-21(25(34)29-22(26(
    35)41(37,38)39)15-19-10-1
    2-28-24(19)33)30-27(36)40
    -16-20-8-9-23(32)31(20)13
    -11-18-6-4-3-5-7-18/h3-7,
    17,19-22,26,35H,8-16H2,1-
    2H3,(H,28,33)(H,29,34)(H,
    30,36)(H,37,38,39)/t19-,2
    0-,21-,22-,26+/m0/s1;
    FDODUQVFBIGMCE-LEUUJVKFSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N
    2CCc3ccccc3; CC(C)CC(C(=O)NC(CC1CCNC1=O)
    C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CCc3cc
    ccc3; CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)
    N1CCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=
    O)[C@H](O)[S](O)(=O)=O; CC(C)C[CH](NC(=O
    )OC[CH]1CCC(=O)N1CCc2ccccc2)C(=O)N[CH](C
    [CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; O=C1NC
    CC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1
    CCc1ccccc1)C(O)S(=O)(=O)O    		 (1R,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12889 A1AGI 3 C26 H37 Cl N4 O9 S InChI=1S/C26H37ClN4O9S/c1
    -15(2)10-20(24(34)29-21(2
    5(35)41(37,38)39)12-17-8-
    9-28-23(17)33)30-26(36)40
    -14-19-6-7-22(32)31(19)13
    -16-4-3-5-18(27)11-16/h3-
    5,11,15,17,19-21,25,35H,6
    -10,12-14H2,1-2H3,(H,28,3
    3)(H,29,34)(H,30,36)(H,37
    ,38,39)/t17-,19-,20-,21-,
    25+/m0/s1;
    JNJYSDKMQGAPIR-SCILSMOKSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2cccc
    (Cl)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[
    S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1
    CCC(=O)N1Cc2cccc(Cl)c2)C(=O)N[C@@H](C[C@
    @H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; CC(C)C
    [C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)
    S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2Cc3cc
    cc(c3)Cl; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O
    )S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3cccc(c
    3)Cl; O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)O
    CC1CCC(=O)N1Cc1cc(Cl)ccc1)C(O)S(=O)(=O)O    		 (1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12890 A1AGJ 3 C26 H37 Cl N4 O9 S InChI=1S/C26H37ClN4O9S/c1
    -15(2)10-20(24(34)29-21(2
    5(35)41(37,38)39)12-17-8-
    9-28-23(17)33)30-26(36)40
    -14-19-6-7-22(32)31(19)13
    -16-4-3-5-18(27)11-16/h3-
    5,11,15,17,19-21,25,35H,6
    -10,12-14H2,1-2H3,(H,28,3
    3)(H,29,34)(H,30,36)(H,37
    ,38,39)/t17-,19-,20-,21-,
    25-/m0/s1;
    JNJYSDKMQGAPIR-BEGIFEFTSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2cccc
    (Cl)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[
    S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C
    [C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C
    @@H]2CCC(=O)N2Cc3cccc(c3)Cl; CC(C)CC(C(=
    O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC
    2CCC(=O)N2Cc3cccc(c3)Cl; CC(C)C[C@H](NC(
    =O)OC[C@@H]1CCC(=O)N1Cc2cccc(Cl)c2)C(=O)
    N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(
    =O)=O; O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)
    OCC1CCC(=O)N1Cc1cc(Cl)ccc1)C(O)S(=O)(=O)
    O    		 (1S,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12891 A1AGK 3 C27 H46 N4 O9 S InChI=1S/C27H46N4O9S/c1-1
    7(2)14-21(25(34)29-22(26(
    35)41(37,38)39)15-19-10-1
    2-28-24(19)33)30-27(36)40
    -16-20-8-9-23(32)31(20)13
    -11-18-6-4-3-5-7-18/h17-2
    2,26,35H,3-16H2,1-2H3,(H,
    28,33)(H,29,34)(H,30,36)(
    H,37,38,39)/t19-,20-,21-,
    22-,26+/m0/s1;
    UKTOBRQSOYSYJK-LEUUJVKFSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC2CCC(=O)N2CCC3CCCCC3; CC(C)C[
    C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S
    (=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2CCC3CC
    CCC3; CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1C
    CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](
    O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@
    H]1CCC(=O)N1CCC2CCCCC2)C(=O)N[C@@H](C[C@
    @H]3CCNC3=O)[C@H](O)[S](O)(=O)=O; O=C1NC
    CC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1
    CCC1CCCCC1)C(O)S(=O)(=O)O    		 (1R,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12892 A1AGL 3 C27 H46 N4 O9 S InChI=1S/C27H46N4O9S/c1-1
    7(2)14-21(25(34)29-22(26(
    35)41(37,38)39)15-19-10-1
    2-28-24(19)33)30-27(36)40
    -16-20-8-9-23(32)31(20)13
    -11-18-6-4-3-5-7-18/h17-2
    2,26,35H,3-16H2,1-2H3,(H,
    28,33)(H,29,34)(H,30,36)(
    H,37,38,39)/t19-,20-,21-,
    22-,26-/m0/s1;
    UKTOBRQSOYSYJK-KAWFJRQCSA-N    		 CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCC2
    CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@
    H](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CC
    NC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2
    CCC3CCCCC3; CC(C)C[C@@H](C(=O)N[C@@H](C[
    C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@
    @H]2CCC(=O)N2CCC3CCCCC3; CC(C)C[CH](NC(=
    O)OC[CH]1CCC(=O)N1CCC2CCCCC2)C(=O)N[CH](
    C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O; O=C1N
    CCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N
    1CCC1CCCCC1)C(O)S(=O)(=O)O    		 (1S,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12893 A1AGM 4 C27 H44 N4 O9 S InChI=1S/C27H44N4O9S/c1-1
    5(2)9-21(25(34)29-22(26(3
    5)41(37,38)39)12-18-7-8-2
    8-24(18)33)30-27(36)40-14
    -20-5-6-23(32)31(20)13-19
    -11-16-3-4-17(19)10-16/h1
    5-22,26,35H,3-14H2,1-2H3,
    (H,28,33)(H,29,34)(H,30,3
    6)(H,37,38,39)/t16-,17+,1
    8+,19-,20+,21+,22+,26-/m1
    /s1;
    RCEGRHOAYJTPPY-AQOOIRESSA-N    		 CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@
    H]2C[C@@H]3CC[C@H]2C3)C(=O)N[C@@H](C[C@@
    H]4CCNC4=O)[C@H](O)[S](O)(=O)=O; CC(C)C[
    C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H]
    (O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2C[
    C@H]3C[C@@H]4CC[C@H]3C4; O=C1NCCC1CC(NC(
    =O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CC2CC1
    CC2)C(O)S(=O)(=O)O; CC(C)C[CH](NC(=O)OC[
    CH]1CCC(=O)N1C[CH]2C[CH]3CC[CH]2C3)C(=O)
    N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O;
    CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O
    )O)NC(=O)OCC2CCC(=O)N2CC3CC4CCC3C4    		 (1R,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12894 A1AGN 4 C27 H44 N4 O9 S InChI=1S/C27H44N4O9S/c1-1
    5(2)9-21(25(34)29-22(26(3
    5)41(37,38)39)12-18-7-8-2
    8-24(18)33)30-27(36)40-14
    -20-5-6-23(32)31(20)13-19
    -11-16-3-4-17(19)10-16/h1
    5-22,26,35H,3-14H2,1-2H3,
    (H,28,33)(H,29,34)(H,30,3
    6)(H,37,38,39)/t16-,17+,1
    8+,19-,20+,21+,22+,26+/m1
    /s1;
    RCEGRHOAYJTPPY-XTXIHYAPSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@@H](O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC
    (=O)N2C[C@H]3C[C@@H]4CC[C@H]3C4; CC(C)C[
    C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]2C[C@
    @H]3CC[C@H]2C3)C(=O)N[C@@H](C[C@@H]4CCNC
    4=O)[C@@H](O)[S](O)(=O)=O; O=C1NCCC1CC(N
    C(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CC2C
    C1CC2)C(O)S(=O)(=O)O; CC(C)C[CH](NC(=O)O
    C[CH]1CCC(=O)N1C[CH]2C[CH]3CC[CH]2C3)C(=
    O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=
    O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(
    =O)O)NC(=O)OCC2CCC(=O)N2CC3CC4CCC3C4    		 (1S,2S)-2-{[N-({[(2S)-1-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12895 A1AGO 3 C26 H42 F2 N4 O9 S InChI=1S/C26H42F2N4O9S/c1
    -15(2)11-19(23(35)30-20(2
    4(36)42(38,39)40)12-17-7-
    10-29-22(17)34)31-25(37)4
    1-14-18-3-4-21(33)32(18)1
    3-16-5-8-26(27,28)9-6-16/
    h15-20,24,36H,3-14H2,1-2H
    3,(H,29,34)(H,30,35)(H,31
    ,37)(H,38,39,40)/t17-,18-
    ,19-,20-,24+/m0/s1;
    RHYSFFXFVGVALZ-JZBNULMRSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCC(
    F)(F)CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O
    )[S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H]
    (C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC
    [C@@H]2CCC(=O)N2CC3CCC(CC3)(F)F; CC(C)C[
    C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC2CCC(F)(F
    )CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](
    O)[S](O)(=O)=O; O=C1NCCC1CC(NC(=O)C(CC(C
    )C)NC(=O)OCC1CCC(=O)N1CC1CCC(F)(F)CC1)C(
    O)S(=O)(=O)O; CC(C)CC(C(=O)NC(CC1CCNC1=O
    )C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CC3CC
    C(CC3)(F)F    		 (1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12896 A1AGP 3 C26 H42 F2 N4 O9 S InChI=1S/C26H42F2N4O9S/c1
    -15(2)11-19(23(35)30-20(2
    4(36)42(38,39)40)12-17-7-
    10-29-22(17)34)31-25(37)4
    1-14-18-3-4-21(33)32(18)1
    3-16-5-8-26(27,28)9-6-16/
    h15-20,24,36H,3-14H2,1-2H
    3,(H,29,34)(H,30,35)(H,31
    ,37)(H,38,39,40)/t17-,18-
    ,19-,20-,24-/m0/s1;
    RHYSFFXFVGVALZ-HPGFDKJQSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCC(
    F)(F)CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O
    )[S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@H]
    (C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC
    [C@@H]2CCC(=O)N2CC3CCC(CC3)(F)F; O=C1NCC
    C1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1C
    C1CCC(F)(F)CC1)C(O)S(=O)(=O)O; CC(C)CC(C
    (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O
    CC2CCC(=O)N2CC3CCC(CC3)(F)F; CC(C)C[C@H]
    (NC(=O)OC[C@@H]1CCC(=O)N1CC2CCC(F)(F)CC2
    )C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[
    S](O)(=O)=O    		 (1S,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12897 A1AGQ 4 C27 H42 N4 O9 S InChI=1S/C27H42N4O9S/c1-1
    5(2)9-21(25(34)29-22(26(3
    5)41(37,38)39)12-18-7-8-2
    8-24(18)33)30-27(36)40-14
    -20-5-6-23(32)31(20)13-19
    -11-16-3-4-17(19)10-16/h3
    -4,15-22,26,35H,5-14H2,1-
    2H3,(H,28,33)(H,29,34)(H,
    30,36)(H,37,38,39)/t16-,1
    7+,18+,19-,20+,21+,22+,26
    -/m1/s1;
    DZWIJESAJPXJIB-AQOOIRESSA-N    		 O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC
    (=O)N1CC1CC2CC1C=C2)C(O)S(=O)(=O)O; CC(C
    )C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]2C
    [C@H]3C[C@@H]2C=C3)C(=O)N[C@@H](C[C@@H]4
    CCNC4=O)[C@H](O)[S](O)(=O)=O; CC(C)C[C@@
    H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O
    )(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2C[C@H]3C[
    C@H]4C[C@@H]3C=C4; CC(C)CC(C(=O)NC(CC1CC
    NC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2
    CC3CC4CC3C=C4; CC(C)C[CH](NC(=O)OC[CH]1C
    CC(=O)N1C[CH]2C[CH]3C[CH]2C=C3)C(=O)N[CH
    ](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O    		 (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12898 A1AGR 4 C27 H42 N4 O9 S InChI=1S/C27H42N4O9S/c1-1
    5(2)9-21(25(34)29-22(26(3
    5)41(37,38)39)12-18-7-8-2
    8-24(18)33)30-27(36)40-14
    -20-5-6-23(32)31(20)13-19
    -11-16-3-4-17(19)10-16/h3
    -4,15-22,26,35H,5-14H2,1-
    2H3,(H,28,33)(H,29,34)(H,
    30,36)(H,37,38,39)/t16-,1
    7+,18+,19-,20+,21+,22+,26
    +/m1/s1;
    DZWIJESAJPXJIB-XTXIHYAPSA-N    		 O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC
    (=O)N1CC1CC2CC1C=C2)C(O)S(=O)(=O)O; CC(C
    )C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(
    O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2C[C
    @H]3C[C@H]4C[C@@H]3C=C4; CC(C)CC(C(=O)NC
    (CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC
    (=O)N2CC3CC4CC3C=C4; CC(C)C[CH](NC(=O)OC
    [CH]1CCC(=O)N1C[CH]2C[CH]3C[CH]2C=C3)C(=
    O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=
    O; CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C
    [C@H]2C[C@H]3C[C@@H]2C=C3)C(=O)N[C@@H](C
    [C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O    		 (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12899 A1AGS 3 C27 H36 F2 N4 O11 S InChI=1S/C27H36F2N4O11S/c
    1-14(2)9-18(24(36)31-19(2
    5(37)45(39,40)41)11-16-7-
    8-30-23(16)35)32-26(38)42
    -13-17-4-6-22(34)33(17)12
    -15-3-5-20-21(10-15)44-27
    (28,29)43-20/h3,5,10,14,1
    6-19,25,37H,4,6-9,11-13H2
    ,1-2H3,(H,30,35)(H,31,36)
    (H,32,38)(H,39,40,41)/t16
    -,17-,18-,19-,25+/m0/s1;
    ITFVOMQMGITEDI-WAMQXFNRSA-N    		 CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2c
    cc3OC(F)(F)Oc3c2)C(=O)N[C@@H](C[C@@H]4CC
    NC4=O)[C@H](O)[S](O)(=O)=O; CC(C)C[CH](N
    C(=O)OC[CH]1CCC(=O)N1Cc2ccc3OC(F)(F)Oc3c
    2)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)
    (=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H
    ]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2
    CCC(=O)N2Cc3ccc4c(c3)OC(O4)(F)F; CC(C)CC
    (C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O
    )OCC2CCC(=O)N2Cc3ccc4c(c3)OC(O4)(F)F; O=
    C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=
    O)N1Cc1ccc2OC(F)(F)Oc2c1)C(O)S(=O)(=O)O    		 (1R,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12900 A1AGT 3 C27 H36 F2 N4 O11 S InChI=1S/C27H36F2N4O11S/c
    1-14(2)9-18(24(36)31-19(2
    5(37)45(39,40)41)11-16-7-
    8-30-23(16)35)32-26(38)42
    -13-17-4-6-22(34)33(17)12
    -15-3-5-20-21(10-15)44-27
    (28,29)43-20/h3,5,10,14,1
    6-19,25,37H,4,6-9,11-13H2
    ,1-2H3,(H,30,35)(H,31,36)
    (H,32,38)(H,39,40,41)/t16
    -,17-,18-,19-,25-/m0/s1;
    ITFVOMQMGITEDI-ODZAAPRTSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2ccc3
    OC(F)(F)Oc3c2)C(=O)N[CH](C[CH]4CCNC4=O)[
    CH](O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[
    C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(
    =O)OC[C@@H]2CCC(=O)N2Cc3ccc4c(c3)OC(O4)(
    F)F; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O
    )(=O)O)NC(=O)OCC2CCC(=O)N2Cc3ccc4c(c3)OC
    (O4)(F)F; O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(
    =O)OCC1CCC(=O)N1Cc1ccc2OC(F)(F)Oc2c1)C(O
    )S(=O)(=O)O; CC(C)C[C@H](NC(=O)OC[C@@H]1
    CCC(=O)N1Cc2ccc3OC(F)(F)Oc3c2)C(=O)N[C@@
    H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O    		 (1S,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12901 A1AGU 1 C27 H42 N4 O9 S InChI=1S/C27H42N4O9S/c1-1
    5(2)7-21(25(34)29-22(26(3
    5)41(37,38)39)11-19-5-6-2
    8-24(19)33)30-27(36)40-14
    -17-10-23(32)31(12-17)13-
    20-9-16-3-4-18(20)8-16/h3
    -4,15-22,26,35H,5-14H2,1-
    2H3,(H,28,33)(H,29,34)(H,
    30,36)(H,37,38,39)/t16-,1
    7+,18+,19+,20+,21+,22+,26
    -/m1/s1;
    QOJHUOHZVTVTCS-NWOQJEOISA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2CC(=O)N(C
    2)C[C@@H]3C[C@H]4C[C@@H]3C=C4; CC(C)CC(C
    (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O
    CC2CC(=O)N(C2)CC3CC4CC3C=C4; CC(C)C[CH](
    NC(=O)OC[CH]1CN(C[CH]2C[CH]3C[CH]2C=C3)C
    (=O)C1)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[
    S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1
    CN(C[C@@H]2C[C@H]3C[C@@H]2C=C3)C(=O)C1)C
    (=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](O)[S](
    O)(=O)=O; O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(
    =O)OCC1CC(=O)N(CC2CC3CC2C=C3)C1)C(O)S(=O
    )(=O)O    		 (1R,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12902 A1AGV 1 C27 H42 N4 O9 S InChI=1S/C27H42N4O9S/c1-1
    5(2)7-21(25(34)29-22(26(3
    5)41(37,38)39)11-19-5-6-2
    8-24(19)33)30-27(36)40-14
    -17-10-23(32)31(12-17)13-
    20-9-16-3-4-18(20)8-16/h3
    -4,15-22,26,35H,5-14H2,1-
    2H3,(H,28,33)(H,29,34)(H,
    30,36)(H,37,38,39)/t16-,1
    7+,18+,19+,20+,21+,22+,26
    +/m1/s1;
    QOJHUOHZVTVTCS-MHJVTTCDSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2CC(=O)N(C
    2)C[C@@H]3C[C@H]4C[C@@H]3C=C4; CC(C)CC(C
    (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O
    CC2CC(=O)N(C2)CC3CC4CC3C=C4; CC(C)C[CH](
    NC(=O)OC[CH]1CN(C[CH]2C[CH]3C[CH]2C=C3)C
    (=O)C1)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[
    S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1
    CN(C[C@@H]2C[C@H]3C[C@@H]2C=C3)C(=O)C1)C
    (=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S]
    (O)(=O)=O; O=C1NCCC1CC(NC(=O)C(CC(C)C)NC
    (=O)OCC1CC(=O)N(CC2CC3CC2C=C3)C1)C(O)S(=
    O)(=O)O    		 (1S,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12903 A1AGW 2 C26 H44 N4 O9 S InChI=1S/C26H44N4O9S/c1-1
    6(2)12-20(24(33)28-21(25(
    34)40(36,37)38)13-18-10-1
    1-27-23(18)32)29-26(35)39
    -15-19-8-9-22(31)30(19)14
    -17-6-4-3-5-7-17/h16-21,2
    5,34H,3-15H2,1-2H3,(H,27,
    32)(H,28,33)(H,29,35)(H,3
    6,37,38)/t18-,19-,20-,21-
    ,25+/m0/s1;
    UDXIYOCRUKPXES-ROYUMMMZSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCCC
    C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O
    )(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)
    S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CC3CCCCC3;
    CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC2
    CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H
    ](O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@
    @H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O
    )OC[C@@H]2CCC(=O)N2CC3CCCCC3; O=C1NCCC1C
    C(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1C
    CCCC1)C(O)S(=O)(=O)O    		 (1R,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12904 A1AGX 3 C26 H44 N4 O9 S InChI=1S/C26H44N4O9S/c1-1
    6(2)12-20(24(33)28-21(25(
    34)40(36,37)38)13-18-10-1
    1-27-23(18)32)29-26(35)39
    -15-19-8-9-22(31)30(19)14
    -17-6-4-3-5-7-17/h16-21,2
    5,34H,3-15H2,1-2H3,(H,27,
    32)(H,28,33)(H,29,35)(H,3
    6,37,38)/t18-,19-,20-,21-
    ,25-/m0/s1;
    UDXIYOCRUKPXES-SQDATOHTSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCCC
    C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O
    )(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)
    S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CC3CCCCC3;
    CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1
    =O)C(O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)
    N2CC3CCCCC3; CC(C)C[C@H](NC(=O)OC[C@@H]1
    CCC(=O)N1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3
    CCNC3=O)[C@@H](O)[S](O)(=O)=O; O=C1NCCC1
    CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1
    CCCCC1)C(O)S(=O)(=O)O    		 (1S,2S)-2-{[N-({[(2S)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12905 A1AGY 2 C26 H44 N4 O9 S InChI=1S/C26H44N4O9S/c1-1
    6(2)12-20(24(33)28-21(25(
    34)40(36,37)38)13-18-10-1
    1-27-23(18)32)29-26(35)39
    -15-19-8-9-22(31)30(19)14
    -17-6-4-3-5-7-17/h16-21,2
    5,34H,3-15H2,1-2H3,(H,27,
    32)(H,28,33)(H,29,35)(H,3
    6,37,38)/t18-,19+,20-,21-
    ,25+/m0/s1;
    UDXIYOCRUKPXES-QQQKFWQGSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCCC
    C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O
    )(=O)=O; CC(C)C[C@H](NC(=O)OC[C@H]1CCC(=
    O)N1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3
    =O)[C@H](O)[S](O)(=O)=O; CC(C)CC(C(=O)NC
    (CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC
    (=O)N2CC3CCCCC3; CC(C)C[C@@H](C(=O)N[C@@
    H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)
    OC[C@H]2CCC(=O)N2CC3CCCCC3; O=C1NCCC1CC(
    NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CCC
    CC1)C(O)S(=O)(=O)O    		 (1R,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12906 A1AGZ 4 C26 H44 N4 O9 S InChI=1S/C26H44N4O9S/c1-1
    6(2)12-20(24(33)28-21(25(
    34)40(36,37)38)13-18-10-1
    1-27-23(18)32)29-26(35)39
    -15-19-8-9-22(31)30(19)14
    -17-6-4-3-5-7-17/h16-21,2
    5,34H,3-15H2,1-2H3,(H,27,
    32)(H,28,33)(H,29,35)(H,3
    6,37,38)/t18-,19+,20-,21-
    ,25-/m0/s1;
    UDXIYOCRUKPXES-YKUDZUIHSA-N    		 CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CC2CCCC
    C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O
    )(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)
    S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CC3CCCCC3;
    CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1
    =O)C(O)S(=O)(=O)O)NC(=O)OC[C@H]2CCC(=O)N
    2CC3CCCCC3; CC(C)C[C@H](NC(=O)OC[C@H]1CC
    C(=O)N1CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CC
    NC3=O)[C@@H](O)[S](O)(=O)=O; O=C1NCCC1CC
    (NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CC
    CCC1)C(O)S(=O)(=O)O    		 (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    12907 A1AH0 4 C33 H40 N8 O2 InChI=1S/C33H40N8O2/c1-3-
    32(26-7-5-4-6-8-26)9-13-3
    8(22-32)27-19-25(2)41(29(
    42)20-27)18-17-39-23-33(3
    6-31(39)43)10-14-37(15-11
    -33)30-28-21-34-24-40(28)
    16-12-35-30/h4-8,12,16,19
    -21,24H,3,9-11,13-15,17-1
    8,22-23H2,1-2H3,(H,36,43)
    /t32-/m0/s1;
    XQEDRYSEMCDBGN-YTTGMZPUSA-N    		 CC[C]1(CCN(C1)C2=CC(=O)N(CCN3CC4(CCN(CC4
    )c5nccn6cncc56)NC3=O)C(=C2)C)c7ccccc7; C
    C[C@@]1(CCN(C1)C2=CC(=O)N(CCN3CC4(CCN(CC
    4)c5nccn6cncc56)NC3=O)C(=C2)C)c7ccccc7;
    CCC1(CCN(C1)C=1C=C(C)N(CCN2CC3(CCN(CC3)c
    3nccn4cncc43)NC2=O)C(=O)C=1)c1ccccc1; CC
    [C@@]1(CCN(C1)C2=CC(=O)N(C(=C2)C)CCN3CC4
    (CCN(CC4)c5c6cncn6ccn5)NC3=O)c7ccccc7; C
    CC1(CCN(C1)C2=CC(=O)N(C(=C2)C)CCN3CC4(CC
    N(CC4)c5c6cncn6ccn5)NC3=O)c7ccccc7    		 3-(2-{4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-6-methyl-2-oxopyridin-1(2H)-yl}ethyl)-8-[(4R)-imidazo[1,5-a]pyrazin-8-yl]-1,3,8-triazaspiro[4.5]decan-2-one
    12908 A1AH1 4 C19 H24 N2 O InChI=1S/C19H24N2O/c1-4-1
    9(16-8-6-5-7-9-16)10-11-2
    1(14-19)17-12-15(2)20(3)1
    8(22)13-17/h5-9,12-13H,4,
    10-11,14H2,1-3H3/t19-/m0/
    s1;
    LQTQHGNRVSBBOH-IBGZPJMESA-N    		 CC[C@@]1(CCN(C1)C2=CC(=O)N(C(=C2)C)C)c3c
    cccc3; CCC1(CCN(C1)C2=CC(=O)N(C(=C2)C)C)
    c3ccccc3; CC[C]1(CCN(C1)C2=CC(=O)N(C)C(=
    C2)C)c3ccccc3; CC[C@@]1(CCN(C1)C2=CC(=O)
    N(C)C(=C2)C)c3ccccc3; CC1=CC(=CC(=O)N1C)
    N1CCC(C1)(CC)c1ccccc1    		 4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-1,6-dimethylpyridin-2(1H)-one
    12909 A1AH2 4 C28 H30 N4 O4 InChI=1S/C28H30N4O4/c1-20
    (23-8-4-3-5-9-23)18-36-25
    -13-21(2)32(27(33)15-25)1
    1-12-35-28(34)30-16-22-7-
    6-10-24(14-22)26-17-29-19
    -31-26/h3-10,13-15,17,19-
    20H,11-12,16,18H2,1-2H3,(
    H,29,31)(H,30,34);
    NINBOLDIDLZOHQ-UHFFFAOYSA-N    		 C[CH](COC1=CC(=O)N(CCOC(=O)NCc2cccc(c2)c
    3c[nH]cn3)C(=C1)C)c4ccccc4; CC1=CC(=CC(=
    O)N1CCOC(=O)NCc2cccc(c2)c3c[nH]cn3)OCC(C
    )c4ccccc4; CC1=CC(=CC(=O)N1CCOC(=O)NCc1c
    ccc(c1)c1c[NH]cn1)OCC(C)c1ccccc1; C[C@H]
    (COC1=CC(=O)N(CCOC(=O)NCc2cccc(c2)c3c[nH
    ]cn3)C(=C1)C)c4ccccc4; CC1=CC(=CC(=O)N1C
    COC(=O)NCc2cccc(c2)c3c[nH]cn3)OC[C@@H](C
    )c4ccccc4    		 2-{6-methyl-2-oxo-4-[(2S)-2-phenylpropoxy]pyridin-1(2H)-yl}ethyl {[(3P)-3-(1H-imidazol-4-yl)phenyl]methyl}carbamate
    12910 A1AH3 3 C17 H23 N5 O14 P2 InChI=1S/C17H23N5O14P2/c1
    8-5-17(10-2-1-7-15(19)20-
    6-21-22(7)10)14(26)12(24)
    9(35-17)4-33-38(30,31)36-
    37(28,29)32-3-8-11(23)13(
    25)16(27)34-8/h1-2,6,8-9,
    11-14,16,23-27H,3-4H2,(H,
    28,29)(H,30,31)(H2,19,20,
    21)/t8-,9-,11-,12-,13-,14
    -,16-,17+/m1/s1;
    OXUMWBCVIOHGKL-AFOAYCNSSA-N    		 c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]
    ([C@H]([C@@H](O4)O)O)O)O)O)C#N; c1cc(n2c
    1c(ncn2)N)C3(C(C(C(O3)COP(=O)(O)OP(=O)(O
    )OCC4C(C(C(O4)O)O)O)O)O)C#N; Nc1ncnn2c1c
    cc2[C@@]3(O[C@H](CO[P](O)(=O)O[P](O)(=O)
    OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H
    ](O)[C@H]3O)C#N; Nc1ncnn2c1ccc2[C]3(O[CH
    ](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)
    [CH](O)[CH]4O)[CH](O)[CH]3O)C#N; OC1C(O)
    C(O)OC1COP(=O)(O)OP(=O)(O)OCC1OC(C#N)(C(
    O)C1O)c1ccc2c(N)ncnn21    		 {(2R,3S,4R,5R)-5-[(8S)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate
    12911 A1AH4 4 C32 H49 N10 O22 P3 S InChI=1S/C32H49N10O22P3S/
    c1-32(2,12-60-67(57,58)64
    -66(55,56)59-10-16-24(63-
    65(52,53)54)23(48)30(62-1
    6)42-14-38-20-26(33)36-13
    -37-27(20)42)25(49)28(50)
    35-5-3-18(44)34-6-8-68-11
    -19(45)39-17-4-7-41(31(51
    )40-17)29-22(47)21(46)15(
    9-43)61-29/h4,7,13-16,21-
    25,29-30,43,46-49H,3,5-6,
    8-12H2,1-2H3,(H,34,44)(H,
    35,50)(H,55,56)(H,57,58)(
    H2,33,36,37)(H2,52,53,54)
    (H,39,40,45,51)/t15-,16-,
    21+,22+,23+,24-,25+,29-,3
    0-/m1/s1;
    CDGBUBJHIITENP-CLLAXTHFSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)
    (O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NC4=NC
    (=O)N(C=C4)[C@H]5[C@H]([C@H]([C@H](O5)CO
    )O)O)O; OC1C(O)C(CO)OC1N1C=CC(=NC1=O)NC(
    =O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(
    O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C
    1OP(=O)(O)O; CC(C)(COP(=O)(O)OP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C
    (C(=O)NCCC(=O)NCCSCC(=O)NC4=NC(=O)N(C=C4
    )C5C(C(C(O5)CO)O)O)O; CC(C)(CO[P](O)(=O)
    O[P](O)(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H
    ]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O
    )C(=O)NCCC(=O)NCCSCC(=O)NC4=NC(=O)N(C=C4
    )[C@@H]5O[C@H](CO)[C@H](O)[C@@H]5O; CC(C
    )(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([C
    H](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)
    [CH](O)C(=O)NCCC(=O)NCCSCC(=O)NC4=NC(=O)
    N(C=C4)[CH]5O[CH](CO)[CH](O)[CH]5O    		 [[(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[2-[[1-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-2-oxidanylidene-ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
    12912 A1AH6 4 C31 H32 N4 O4 InChI=1S/C31H32N4O4/c1-21
    (24-8-4-3-5-9-24)19-39-26
    -11-12-27-22(2)35(30(36)2
    8(27)16-26)13-14-38-31(37
    )33-17-23-7-6-10-25(15-23
    )29-18-32-20-34-29/h3-12,
    15-16,18,20-22H,13-14,17,
    19H2,1-2H3,(H,32,34)(H,33
    ,37)/t21-,22-/m1/s1;
    KJRRRXDHRVEMIE-FGZHOGPDSA-N    		 C[C@@H]1c2ccc(cc2C(=O)N1CCOC(=O)NCc3cccc
    (c3)c4c[nH]cn4)OC[C@H](C)c5ccccc5; CC1c2
    ccc(cc2C(=O)N1CCOC(=O)NCc3cccc(c3)c4c[nH
    ]cn4)OCC(C)c5ccccc5; C[C@H](COc1ccc2[C@@
    H](C)N(CCOC(=O)NCc3cccc(c3)c4c[nH]cn4)C(
    =O)c2c1)c5ccccc5; CC(COc1cc2C(=O)N(CCOC(
    =O)NCc3cccc(c3)c3c[NH]cn3)C(C)c2cc1)c1cc
    ccc1; C[CH](COc1ccc2[CH](C)N(CCOC(=O)NCc
    3cccc(c3)c4c[nH]cn4)C(=O)c2c1)c5ccccc5    		 2-{(1R)-1-methyl-3-oxo-5-[(2S)-2-phenylpropoxy]-1,3-dihydro-2H-isoindol-2-yl}ethyl {[(3M)-3-(1H-imidazol-4-yl)phenyl]methyl}carbamate
    12913 A1AH7 4 C21 H32 N4 O4 InChI=1S/C21H32N4O4/c1-3-
    19(27)25(17-7-5-4-6-8-17)
    21(20(28)29-2)10-15-24(16
    -11-21)14-9-18(26)23-13-1
    2-22/h4-8H,3,9-16,22H2,1-
    2H3,(H,23,26);
    XXIJBKRNWYCXNY-UHFFFAOYSA-N    		 CCC(=O)N(c1ccccc1)C2(CCN(CCC(=O)NCCN)CC2
    )C(=O)OC; O=C(OC)C1(CCN(CCC(=O)NCCN)CC1)
    N(c1ccccc1)C(=O)CC; CCC(=O)N(c1ccccc1)C2
    (CCN(CC2)CCC(=O)NCCN)C(=O)OC    		 methyl 1-{3-[(2-aminoethyl)amino]-3-oxopropyl}-4-(N-phenylpropanamido)piperidine-4-carboxylate
    12914 A1AH8 8 C18 H18 N6 InChI=1S/C18H18N6/c1-2-4-
    16-14(3-1)15(10-20-16)13-
    5-6-18-17(9-13)21-22-24(1
    8)12-23-8-7-19-11-23/h1-6
    ,9-10,19-20H,7-8,11-12H2;
    YHFZKNPKEVXLSM-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CN5CC
    NC5; c1c(ccc2c1nnn2CN1CCNC1)c1c[NH]c2ccc
    cc21; C1CN(CN1)Cn2nnc3cc(ccc23)c4c[nH]c5
    ccccc45    		 (5P)-1-[(imidazolidin-1-yl)methyl]-5-(1H-indol-3-yl)-1H-1,2,3-benzotriazole
    12915 A1AH9
    CHEMBL4863211    		 6 C20 H22 N6 InChI=1S/C20H22N6/c1-2-4-
    18-16(3-1)17(14-22-18)15-
    5-6-20-19(13-15)23-24-26(
    20)12-11-25-9-7-21-8-10-2
    5/h1-6,13-14,21-22H,7-12H
    2;
    SYUKRGUWSXQFQM-UHFFFAOYSA-N    		 c1c(ccc2c1nnn2CCN1CCNCC1)c1c[NH]c2ccccc2
    1; C1CN(CCN1)CCn2nnc3cc(ccc23)c4c[nH]c5c
    cccc45; c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n
    nn4CCN5CCNCC5    		 (5P)-5-(1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-benzotriazole
    12916 A1AHA 11 C33 H40 N6 O10 InChI=1S/C33H40N6O10/c1-4
    -11-35-30(46)25-27(43)33(
    49)19-8-6-7-17(24(19)39-3
    2(33)48)18-12-16(9-10-22(
    18)40)13-20(37-31(47)26(4
    2)15(3)5-2)28(44)36-21(14
    -23(34)41)29(45)38-25/h6-
    10,12,15,20-21,25,27,40,4
    3,49H,4-5,11,13-14H2,1-3H
    3,(H2,34,41)(H,35,46)(H,3
    6,44)(H,37,47)(H,38,45)(H
    ,39,48)/t15-,20-,21+,25+,
    27-,33-/m0/s1;
    ZFRUGHBQNDDFAE-MWLBPRBSSA-N    		 CCCNC(=O)[C@H]1[C@@H]([C@]2(c3cccc(c3NC2
    =O)-c4cc(ccc4O)C[C@@H](C(=O)N[C@@H](C(=O
    )N1)CC(=O)N)NC(=O)C(=O)[C@@H](C)CC)O)O;
    CCCNC(=O)[CH]1NC(=O)[CH](CC(N)=O)NC(=O)[
    CH](Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C]4(O)
    [CH]1O)NC(=O)C(=O)[CH](C)CC; CCCNC(=O)[C
    @@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc
    2ccc(O)c(c2)c3cccc4c3NC(=O)[C@@]4(O)[C@H
    ]1O)NC(=O)C(=O)[C@@H](C)CC; CCCNC(=O)C1C
    (C2(c3cccc(c3NC2=O)-c4cc(ccc4O)CC(C(=O)N
    C(C(=O)N1)CC(=O)N)NC(=O)C(=O)C(C)CC)O)O    		 TMC-95B
    12917 A1AHB 44 C44 H58 N8 O5 S InChI=1S/C44H58N8O5S/c1-8
    -51-37-12-11-28-19-31(37)
    33(40(51)32-20-29(23-45-3
    9(32)27(3)56-7)50-16-14-4
    9(6)15-17-50)22-44(4,5)25
    -57-43(55)34-10-9-13-52(4
    8-34)42(54)35(21-38-46-36
    (28)24-58-38)47-41(53)30-
    18-26(30)2/h11-12,19-20,2
    3-24,26-27,30,34-35,48H,8
    -10,13-18,21-22,25H2,1-7H
    3,(H,47,53)/t26-,27+,30+,
    34+,35-/m0/s1;
    FVICRBSEYSHKFY-MYQJQZSQSA-N    		 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC
    [N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H]
    6C[C@@H]6C)c1c7cc(cnc7[C@H](C)OC)N8CCN(C
    )CC8; CCn1c2ccc-3cc2c(c1c4cc(cnc4[C@H](C
    )OC)N5CCN(CC5)C)CC(COC(=O)[C@@H]6CCCN(N6
    )C(=O)[C@H](Cc7nc3cs7)NC(=O)[C@H]8C[C@@H
    ]8C)(C)C; CCn1c2ccc3cc2c(CC(C)(C)COC(=O)
    [CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O
    )[CH]6C[CH]6C)c1c7cc(cnc7[CH](C)OC)N8CCN
    (C)CC8; CCn1c2ccc-3cc2c(c1c4cc(cnc4C(C)O
    C)N5CCN(CC5)C)CC(COC(=O)C6CCCN(N6)C(=O)C
    (Cc7nc3cs7)NC(=O)C8CC8C)(C)C; CN1CCN(CC1
    )c1cc(c(nc1)C(C)OC)c1n(CC)c2ccc3cc2c1CC(
    C)(C)COC(=O)C1CCCN(N1)C(=O)C(Cc1nc3cs1)N
    C(=O)C1CC1C    		 (1R,2S)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1R)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
    12918 A1AHC 5 C12 H16 N2 O7 InChI=1S/C12H16N2O7/c13-9
    -11(17)10(16)8(5-15)21-12
    (9)20-7-3-1-6(2-4-7)14(18
    )19/h1-4,8-12,15-17H,5,13
    H2/t8-,9-,10+,11-,12+/m1/
    s1;
    ZRNBGANFPXCMFT-ZIQFBCGOSA-N    		 c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@
    H]([C@H]([C@H](O2)CO)O)O)N; N[C@@H]1[C@@
    H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc2ccc(c
    c2)[N+]([O-])=O; c1cc(ccc1[N+](=O)[O-])O
    C2C(C(C(C(O2)CO)O)O)N; N[CH]1[CH](O)[CH]
    (O)[CH](CO)O[CH]1Oc2ccc(cc2)[N+]([O-])=O
    ; [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(O)C(O
    )C1N    		 4-nitrophenyl 2-amino-2-deoxy-alpha-D-galactopyranoside
    12919 A1AHE 15 C22 H18 F2 N4 O5 S InChI=1S/C22H18F2N4O5S/c1
    -12-15-6-5-14(32-21-17(23
    )4-3-8-27-21)11-18(15)33-
    22(29)16(12)10-13-7-9-26-
    20(19(13)24)28-34(30,31)2
    5-2/h3-9,11,25H,10H2,1-2H
    3,(H,26,28);
    YQSZJOABXRROQR-UHFFFAOYSA-N    		 CNS(=O)(=O)Nc1nccc(CC2=C(C)c3ccc(cc3OC2=
    O)Oc2ncccc2F)c1F; CC1=C(C(=O)Oc2c1ccc(c2
    )Oc3c(cccn3)F)Cc4ccnc(c4F)NS(=O)(=O)NC;
    CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4nc
    ccc4F)cc3OC2=O)c1F    		 N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide
    12920 A1AHF 1 C46 H89 N O8 InChI=1S/C46H89NO8/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-24-26-28-30-32-34-
    36-42(50)47-39(38-54-46-4
    5(53)44(52)43(51)41(37-48
    )55-46)40(49)35-33-31-29-
    27-25-23-16-14-12-10-8-6-
    4-2/h39,41,43-46,48,51-53
    H,3-38H2,1-2H3,(H,47,50)/
    t39-,41-,43+,44+,45+,46-/
    m0/s1;
    HKCYWBHIRZDQLD-HMGLXMNBSA-N    		 CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]
    1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)
    C(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=
    O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC
    CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCC(=O
    )NC(COC1C(C(C(C(O1)CO)O)O)O)C(=O)CCCCCCC
    CCCCCCCC; CCCCCCCCCCCCCCCCCCCCCC(=O)N[CH
    ](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)C
    (=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCC
    CCC(=O)N[C@H](CO[C@@H]1O[C@H](CO)[C@@H](
    O)[C@@H](O)[C@H]1O)C(=O)CCCCCCCCCCCCCCC    		 N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide
    12921 A1AHG 4 C24 H17 N3 O7 S3 InChI=1S/C24H17N3O7S3/c1-
    13-2-9-19-20(10-13)35-24(
    25-19)14-3-5-16(6-4-14)26
    -27-22-21(37(32,33)34)12-
    15-11-17(36(29,30)31)7-8-
    18(15)23(22)28/h2-12,28H,
    1H3,(H,29,30,31)(H,32,33,
    34)/b27-26+;
    QXYINOHLUDLCKU-CYYJNZCTSA-N    		 O=S(=O)(O)c1ccc2c(O)c(/N=N/c3ccc(cc3)c3n
    c4ccc(C)cc4s3)c(cc2c1)S(=O)(=O)O; Cc1ccc
    2c(c1)sc(n2)c3ccc(cc3)/N=N/c4c(cc5cc(ccc
    5c4O)S(=O)(=O)O)S(=O)(=O)O; Cc1ccc2c(c1)
    sc(n2)c3ccc(cc3)N=Nc4c(cc5cc(ccc5c4O)S(=
    O)(=O)O)S(=O)(=O)O; Cc1ccc2nc(sc2c1)c3cc
    c(cc3)N=Nc4c(O)c5ccc(cc5cc4[S](O)(=O)=O)
    [S](O)(=O)=O    		 4-hydroxy-3-{(E)-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl}naphthalene-2,7-disulfonic acid
    12922 A1AHH
    CHEMBL1684954    		 1 C20 H21 F3 N2 O2 InChI=1S/C20H21F3N2O2/c1-
    13(18-9-8-17(11-24-18)27-
    12-20(21,22)23)25-19(26)1
    0-14-2-4-15(5-3-14)16-6-7
    -16/h2-5,8-9,11,13,16H,6-
    7,10,12H2,1H3,(H,25,26)/t
    13-/m1/s1;
    GEYDMBNDOVPFJL-CYBMUJFWSA-N    		 C[C@H](c1ccc(cn1)OCC(F)(F)F)NC(=O)Cc2ccc
    (cc2)C3CC3; C[C@@H](NC(=O)Cc1ccc(cc1)C2C
    C2)c3ccc(OCC(F)(F)F)cn3; C[CH](NC(=O)Cc1
    ccc(cc1)C2CC2)c3ccc(OCC(F)(F)F)cn3; CC(c
    1ccc(cn1)OCC(F)(F)F)NC(=O)Cc2ccc(cc2)C3C
    C3; FC(F)(F)COc1cnc(cc1)C(C)NC(=O)Cc1ccc
    (cc1)C1CC1    		 2-(4-cyclopropylphenyl)-N-{(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl}acetamide
    12923 A1AHI
    CHEMBL488817    		 1 C21 H29 Cl2 F N2 O2 InChI=1S/C21H29Cl2FN2O2/c
    1-20(2)12-15(3-8-28-20)13
    -26-6-4-21(24,5-7-26)14-2
    5-19(27)16-9-17(22)11-18(
    23)10-16/h9-11,15H,3-8,12
    -14H2,1-2H3,(H,25,27)/t15
    -/m0/s1;
    DKNDOKIVCXTFHJ-HNNXBMFYSA-N    		 CC1(C)C[C@H](CCO1)CN2CCC(F)(CC2)CNC(=O)c
    3cc(Cl)cc(Cl)c3; CC1(CC(CCO1)CN2CCC(CC2)
    (CNC(=O)c3cc(cc(c3)Cl)Cl)F)C; Clc1cc(cc(
    Cl)c1)C(=O)NCC1(F)CCN(CC1)CC1CC(C)(C)OCC
    1; CC1(C)C[CH](CCO1)CN2CCC(F)(CC2)CNC(=O
    )c3cc(Cl)cc(Cl)c3; CC1(C[C@H](CCO1)CN2CC
    C(CC2)(CNC(=O)c3cc(cc(c3)Cl)Cl)F)C    		 3,5-dichloro-N-[(1-{[(4S)-2,2-dimethyloxan-4-yl]methyl}-4-fluoropiperidin-4-yl)methyl]benzamide
    12924 A1AHJ
    CHEMBL1732375    		 1 C19 H26 Cl2 N2 O InChI=1S/C19H26Cl2N2O/c1-
    19(2,3)4-5-23-10-16-15(17
    (16)11-23)9-22-18(24)12-6
    -13(20)8-14(21)7-12/h6-8,
    15-17H,4-5,9-11H2,1-3H3,(
    H,22,24)/t15-,16-,17+;
    GSJIGYLGKSBYBC-OSYLJGHBSA-N    		 CC(C)(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(
    Cl)c3)[C@@H]2C1; Clc1cc(cc(Cl)c1)C(=O)NC
    C1C2CN(CCC(C)(C)C)CC21; CC(C)(C)CCN1CC2C
    (C1)C2CNC(=O)c3cc(cc(c3)Cl)Cl; CC(C)(C)C
    CN1C[C@@H]2[C@H](C1)C2CNC(=O)c3cc(cc(c3)
    Cl)Cl; CC(C)(C)CCN1C[CH]2C(CNC(=O)c3cc(C
    l)cc(Cl)c3)[CH]2C1    		 3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide
    12925 A1AHK
    CHEMBL4217292
    DB16241    		 1 C22 H18 F3 N5 O InChI=1S/C22H18F3N5O/c23-
    22(24,25)21(8-9-21)17-4-1
    -15(2-5-17)11-20(31)28-19
    -7-10-30(29-19)14-18-6-3-
    16(12-26)13-27-18/h1-7,10
    ,13H,8-9,11,14H2,(H,28,29
    ,31);
    LSYANGLAZUZYFX-UHFFFAOYSA-N    		 FC(F)(F)C1(CC1)c2ccc(CC(=O)Nc3ccn(Cc4ccc
    (cn4)C#N)n3)cc2; c1cc(ccc1CC(=O)Nc2ccn(n
    2)Cc3ccc(cn3)C#N)C4(CC4)C(F)(F)F; FC(F)(
    F)C1(CC1)c1ccc(cc1)CC(=O)Nc1ccn(Cc2ncc(C
    #N)cc2)n1    		 N-{1-[(5-cyanopyridin-2-yl)methyl]-1H-pyrazol-3-yl}-2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide
    12926 A1AHL 1 C18 H19 Cl N2 O S InChI=1S/C18H19ClN2OS/c1-
    20(18(22)13-19)11-6-12-21
    -14-7-2-4-9-16(14)23-17-1
    0-5-3-8-15(17)21/h2-5,7-1
    0H,6,11-13H2,1H3;
    DGIQIBHRQRNGPY-UHFFFAOYSA-N    		 CN(CCCN1c2ccccc2Sc3ccccc13)C(=O)CCl; ClC
    C(=O)N(C)CCCN1c2ccccc2Sc2ccccc12; CN(CCC
    N1c2ccccc2Sc3c1cccc3)C(=O)CCl    		 2-chloro-N-methyl-N-[3-(10H-phenothiazin-10-yl)propyl]acetamide
    12927 A1AHM 4 C26 H38 N6 O3 S InChI=1S/C26H38N6O3S/c1-1
    6-13-32(24-19(16)23(27)30
    -15-31-24)25-21(34)20(33)
    18(35-25)14-36-11-6-5-9-2
    8-12-17-8-7-10-29-22(17)2
    6(2,3)4/h7-8,10,13,15,18,
    20-21,25,28,33-34H,5-6,9,
    11-12,14H2,1-4H3,(H2,27,3
    0,31)/t18-,20-,21-,25-/m1
    /s1;
    PLCITURFVJNAFH-GUQHISFFSA-N    		 Cc1cn(c2c1c(ncn2)N)C3C(C(C(O3)CSCCCCNCc4
    cccnc4C(C)(C)C)O)O; Cc1cn(c2c1c(ncn2)N)[
    C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCCNCc4cc
    cnc4C(C)(C)C)O)O; Cc1cn([CH]2O[CH](CSCCC
    CNCc3cccnc3C(C)(C)C)[CH](O)[CH]2O)c4ncnc
    (N)c14; CC(C)(C)c1ncccc1CNCCCCSCC1OC(n2c
    c(C)c3c(N)ncnc32)C(O)C1O; Cc1cn([C@@H]2O
    [C@H](CSCCCCNCc3cccnc3C(C)(C)C)[C@@H](O)
    [C@H]2O)c4ncnc(N)c14    		 7-[5-S-(4-{[(2-tert-butylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    12928 A1AHN 2 C33 H50 N9 O22 P3 S2 InChI=1S/C33H50N9O22P3S2/
    c1-33(2,13-60-67(57,58)64
    -66(55,56)59-10-18-25(63-
    65(52,53)54)24(48)31(62-1
    8)42-15-39-21-27(34)37-14
    -38-28(21)42)26(49)29(50)
    36-5-3-19(45)35-6-8-68-11
    -16(44)12-69-20-4-7-41(32
    (51)40-20)30-23(47)22(46)
    17(9-43)61-30/h4,7,14-15,
    17-18,22-26,30-31,43,46-4
    9H,3,5-6,8-13H2,1-2H3,(H,
    35,45)(H,36,50)(H,55,56)(
    H,57,58)(H2,34,37,38)(H2,
    52,53,54)/t17-,18+,22-,23
    +,24+,25-,26+,30+,31+/m0/
    s1;
    XSHNUOJAICKWRY-KAESTEPRSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)CSC4=N
    C(=O)N(C=C4)[CH]5O[CH](CO)[CH](O)[CH]5O;
    CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[
    C@H]([C@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c(
    N)ncnc23)[C@H](O)C(=O)NCCC(=O)NCCSCC(=O)
    CSC4=NC(=O)N(C=C4)[C@@H]5O[C@@H](CO)[C@H
    ](O)[C@H]5O; OC1C(O)C(CO)OC1N1C=CC(=NC1=
    O)SCC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
    P(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32
    )C(O)C1OP(=O)(O)O; CC(C)(COP(=O)(O)OP(=O
    )(O)OC[C@@H]1[C@@H]([C@H]([C@@H](O1)n2cn
    c3c2ncnc3N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC
    (=O)NCCSCC(=O)CSC4=NC(=O)N(C=C4)[C@H]5[C
    @@H]([C@H]([C@@H](O5)CO)O)O)O; CC(C)(COP
    (=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncn
    c3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=
    O)CSC4=NC(=O)N(C=C4)C5C(C(C(O5)CO)O)O)O    		 [[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{S})-4-[[3-[2-[3-[1-[(2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]sulfanyl-2-oxidanylidene-propyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
    12929 A1AHO 4 C29 H29 N O6 S InChI=1S/C29H29NO6S/c1-35
    -24-14-8-21(9-15-24)30(17
    -18-2-3-18)37(33,34)26-16
    -25-27(19-4-10-22(31)11-5
    -19)28(29(26)36-25)20-6-1
    2-23(32)13-7-20/h4-15,18,
    25-26,29,31-32H,2-3,16-17
    H2,1H3/t25-,26+,29+/m0/s1;
    VEBABUQGMLEWKT-IWVFXYMLSA-N    		 O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O
    )cc1)N(CC1CC1)c1ccc(OC)cc1; COc1ccc(cc1)
    N(CC2CC2)[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=
    C4c5ccc(O)cc5)c6ccc(O)cc6; COc1ccc(cc1)N
    (CC2CC2)[S](=O)(=O)[C@@H]3C[C@@H]4O[C@H]
    3C(=C4c5ccc(O)cc5)c6ccc(O)cc6; COc1ccc(c
    c1)N(CC2CC2)S(=O)(=O)[C@@H]3C[C@H]4C(=C(
    [C@@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O; COc1c
    cc(cc1)N(CC2CC2)S(=O)(=O)C3CC4C(=C(C3O4)
    c5ccc(cc5)O)c6ccc(cc6)O    		 (1S,2R,4S)-N-(cyclopropylmethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    12930 A1AHP 4 C29 H34 N8 O2 InChI=1S/C29H34N8O2/c1-21
    -14-24(34-11-8-29(2,19-34
    )22-6-4-3-5-7-22)15-26(38
    )37(21)13-10-32-28(39)33-
    23-17-36(18-23)27-25-16-3
    0-20-35(25)12-9-31-27/h3-
    7,9,12,14-16,20,23H,8,10-
    11,13,17-19H2,1-2H3,(H2,3
    2,33,39)/t29-/m0/s1;
    QTUPWQPJYZPSTC-LJAQVGFWSA-N    		 CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2)c3c4cnc
    n4ccn3)N5CC[C@](C5)(C)c6ccccc6; CC1=CC(=
    CC(=O)N1CCNC(=O)NC2CN(C2)c3nccn4cncc34)N
    5CC[C@@](C)(C5)c6ccccc6; CC1=CC(=CC(=O)N
    1CCNC(=O)NC2CN(C2)c3nccn4cncc34)N5CC[C](
    C)(C5)c6ccccc6; CC1(CCN(C1)C=1C=C(C)N(CC
    NC(=O)NC2CN(C2)c2nccn3cncc32)C(=O)C=1)c1
    ccccc1; CC1=CC(=CC(=O)N1CCNC(=O)NC2CN(C2
    )c3c4cncn4ccn3)N5CCC(C5)(C)c6ccccc6    		 N-{1-[(4R)-imidazo[1,5-a]pyrazin-8-yl]azetidin-3-yl}-N'-(2-{6-methyl-4-[(3R)-3-methyl-3-phenylpyrrolidin-1-yl]-2-oxopyridin-1(2H)-yl}ethyl)urea
    12931 A1AHQ 2 C14 H7 F6 N3 O2 S InChI=1S/C14H7F6N3O2S/c15
    -8-2-7(4-23(13(8)25)5-10(
    16)17)22-12(24)9-1-6(3-21
    )11(26-9)14(18,19)20/h1-2
    ,4,10H,5H2,(H,22,24);
    BBVUKPZENMWLFA-UHFFFAOYSA-N    		 c1c(c(sc1C(=O)NC2=CN(C(=O)C(=C2)F)CC(F)F
    )C(F)(F)F)C#N; N#Cc1cc(sc1C(F)(F)F)C(=O)
    NC=1C=C(F)C(=O)N(CC(F)F)C=1; FC(F)CN1C=C
    (NC(=O)c2sc(c(c2)C#N)C(F)(F)F)C=C(F)C1=O    		 4-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
    12932 A1AHR 7 C38 H46 N6 O5 InChI=1S/C38H46N6O5/c1-24
    -4-11-30-21-32(24)43-36(4
    7)23-41-34(45)3-2-18-40-3
    5(46)20-26-9-16-31(17-10-
    26)42-38(49)33(19-25-5-12
    -28(30)13-6-25)44-37(48)2
    9-14-7-27(22-39)8-15-29/h
    4-6,9-13,16-17,21,27,29,3
    3H,2-3,7-8,14-15,18-20,22
    -23,39H2,1H3,(H,40,46)(H,
    41,45)(H,42,49)(H,43,47)(
    H,44,48)/t27-,29-,33-/m0/
    s1;
    URXDTFSNSIZMCS-GSZYCOFVSA-N    		 NCC1CCC(CC1)C(=O)NC1Cc2ccc(cc2)c2cc(NC(=
    O)CNC(=O)CCCNC(=O)Cc3ccc(cc3)NC1=O)c(C)c
    c2; Cc1ccc-2cc1NC(=O)CNC(=O)CCCNC(=O)Cc3
    ccc(cc3)NC(=O)[C@H](Cc4ccc2cc4)NC(=O)C5C
    CC(CC5)CN; Cc1ccc2cc1NC(=O)CNC(=O)CCCNC(
    =O)Cc3ccc(NC(=O)[C@H](Cc4ccc2cc4)NC(=O)[
    C@H]5CC[C@H](CN)CC5)cc3; Cc1ccc-2cc1NC(=
    O)CNC(=O)CCCNC(=O)Cc3ccc(cc3)NC(=O)C(Cc4
    ccc2cc4)NC(=O)C5CCC(CC5)CN; Cc1ccc2cc1NC
    (=O)CNC(=O)CCCNC(=O)Cc3ccc(NC(=O)[CH](Cc
    4ccc2cc4)NC(=O)[CH]5CC[CH](CN)CC5)cc3    		 (1r,4S)-4-(aminomethyl)-N-[(24S)-5-methyl-8,11,16,23-tetraoxo-7,10,15,22-tetraazatetracyclo[24.2.2.2~18,21~.1~2,6~]tritriaconta-1(28),2(33),3,5,18,20,26,29,31-nonaen-24-yl]cyclohexane-1-carboxamide
    12933 A1AHS 4 C28 H27 N O6 S InChI=1S/C28H27NO6S/c1-34
    -22-12-13-23-19(15-22)3-2
    -14-29(23)36(32,33)25-16-
    24-26(17-4-8-20(30)9-5-17
    )27(28(25)35-24)18-6-10-2
    1(31)11-7-18/h4-13,15,24-
    25,28,30-31H,2-3,14,16H2,
    1H3/t24-,25+,28+/m0/s1;
    OHHYVRZRCKOELO-BXTSTYNKSA-N    		 COc1ccc2c(c1)CCCN2S(=O)(=O)C3CC4C(=C(C3O
    4)c5ccc(cc5)O)c6ccc(cc6)O; O=S(=O)(C1CC2
    OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCCc2c
    c(OC)ccc21; COc1ccc2N(CCCc2c1)[S](=O)(=O
    )[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc
    (O)cc6; COc1ccc2c(c1)CCCN2S(=O)(=O)[C@@H
    ]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c6cc
    c(cc6)O; COc1ccc2N(CCCc2c1)[S](=O)(=O)[C
    @@H]3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6c
    cc(O)cc6    		 4,4'-[(1S,4S,5R)-5-(6-methoxy-3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
    12934 A1AHU 4 C27 H25 N O5 S InChI=1S/C27H25NO5S/c29-2
    0-11-7-18(8-12-20)25-23-1
    6-24(27(33-23)26(25)19-9-
    13-21(30)14-10-19)34(31,3
    2)28-15-3-5-17-4-1-2-6-22
    (17)28/h1-2,4,6-14,23-24,
    27,29-30H,3,5,15-16H2/t23
    -,24+,27+/m0/s1;
    IPUQEFVHNTWOMD-CLCZQPDDSA-N    		 O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O
    )cc1)N1CCCc2ccccc21; c1ccc2c(c1)CCCN2S(=
    O)(=O)[C@@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc
    (cc5)O)c6ccc(cc6)O; Oc1ccc(cc1)C2=C([C@@
    H]3O[C@H]2C[C@H]3[S](=O)(=O)N4CCCc5ccccc
    45)c6ccc(O)cc6; Oc1ccc(cc1)C2=C([CH]3O[C
    H]2C[CH]3[S](=O)(=O)N4CCCc5ccccc45)c6ccc
    (O)cc6; c1ccc2c(c1)CCCN2S(=O)(=O)C3CC4C(
    =C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O    		 4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
    12935 A1AHV 4 C26 H23 N O5 S InChI=1S/C26H23NO5S/c28-1
    9-9-5-17(6-10-19)24-22-15
    -23(26(32-22)25(24)18-7-1
    1-20(29)12-8-18)33(30,31)
    27-14-13-16-3-1-2-4-21(16
    )27/h1-12,22-23,26,28-29H
    ,13-15H2/t22-,23+,26+/m1/
    s1;
    KYRSWTOGJWAWBX-UMFSSWHCSA-N    		 Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)
    (=O)N4CCc5ccccc45)c6ccc(O)cc6; c1ccc2c(c
    1)CCN2S(=O)(=O)[C@H]3C[C@@H]4C(=C([C@H]3
    O4)c5ccc(cc5)O)c6ccc(cc6)O; Oc1ccc(cc1)C
    2=C([C@H]3O[C@@H]2C[C@@H]3[S](=O)(=O)N4C
    Cc5ccccc45)c6ccc(O)cc6; c1ccc2c(c1)CCN2S
    (=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc
    (cc6)O; O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1
    )c1ccc(O)cc1)N1CCc2ccccc21    		 4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
    12936 A1AHW 4 C27 H27 N O7 S InChI=1S/C27H27NO7S/c1-34
    -22-12-6-19(7-13-22)28(14
    -15-29)36(32,33)24-16-23-
    25(17-2-8-20(30)9-3-17)26
    (27(24)35-23)18-4-10-21(3
    1)11-5-18/h2-13,23-24,27,
    29-31H,14-16H2,1H3/t23-,2
    4+,27+/m0/s1;
    AMFVUJIAKGOGTL-CLCZQPDDSA-N    		 COc1ccc(cc1)N(CCO)S(=O)(=O)C2CC3C(=C(C2O
    3)c4ccc(cc4)O)c5ccc(cc5)O; COc1ccc(cc1)N
    (CCO)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4
    ccc(O)cc4)c5ccc(O)cc5; O=S(=O)(C1CC2OC1C
    (=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CCO)c1ccc(
    OC)cc1; COc1ccc(cc1)N(CCO)S(=O)(=O)[C@@H
    ]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5cc
    c(cc5)O; COc1ccc(cc1)N(CCO)[S](=O)(=O)[C
    @@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5c
    cc(O)cc5    		 (1S,2R,4S)-N-(2-hydroxyethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    12937 A1AHX 4 C29 H30 F N O6 S InChI=1S/C29H30FNO6S/c1-2
    9(2,30)17-31(20-8-14-23(3
    6-3)15-9-20)38(34,35)25-1
    6-24-26(18-4-10-21(32)11-
    5-18)27(28(25)37-24)19-6-
    12-22(33)13-7-19/h4-15,24
    -25,28,32-33H,16-17H2,1-3
    H3/t24-,25+,28+/m0/s1;
    MPFDWBAASSRQPT-BXTSTYNKSA-N    		 CC(C)(CN(c1ccc(cc1)OC)S(=O)(=O)C2CC3C(=C
    (C2O3)c4ccc(cc4)O)c5ccc(cc5)O)F; O=S(=O)
    (C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(
    CC(C)(C)F)c1ccc(OC)cc1; CC(C)(CN(c1ccc(c
    c1)OC)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]
    2O3)c4ccc(cc4)O)c5ccc(cc5)O)F; COc1ccc(c
    c1)N(CC(C)(C)F)[S](=O)(=O)[CH]2C[CH]3O[C
    H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5; COc1ccc
    (cc1)N(CC(C)(C)F)[S](=O)(=O)[C@@H]2C[C@@
    H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5    		 (1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    12938 A1AHY 1 C31 H33 N O6 S InChI=1S/C31H33NO6S/c1-37
    -26-17-11-23(12-18-26)32(
    22-5-3-2-4-6-22)39(35,36)
    28-19-27-29(20-7-13-24(33
    )14-8-20)30(31(28)38-27)2
    1-9-15-25(34)16-10-21/h7-
    18,22,27-28,31,33-34H,2-6
    ,19H2,1H3/t27-,28+,31+/m1
    /s1;
    RPRGKRWEFAPSPF-XHWIWGEHSA-N    		 COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[C@H]3
    C[C@H]4O[C@@H]3C(=C4c5ccc(O)cc5)c6ccc(O)
    cc6; COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[
    CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)c6ccc(O
    )cc6; O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c
    1ccc(O)cc1)N(c1ccc(OC)cc1)C1CCCCC1; COc1
    ccc(cc1)N(C2CCCCC2)S(=O)(=O)[C@H]3C[C@@H
    ]4C(=C([C@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O;
    COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)C3CC4C(
    =C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O    		 (1R,2S,4R)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    12939 A1AHZ 3 C31 H33 N O6 S InChI=1S/C31H33NO6S/c1-37
    -26-17-11-23(12-18-26)32(
    22-5-3-2-4-6-22)39(35,36)
    28-19-27-29(20-7-13-24(33
    )14-8-20)30(31(28)38-27)2
    1-9-15-25(34)16-10-21/h7-
    18,22,27-28,31,33-34H,2-6
    ,19H2,1H3/t27-,28+,31+/m0
    /s1;
    RPRGKRWEFAPSPF-WTNLLYQRSA-N    		 COc1ccc(cc1)N(C2CCCCC2)[S](=O)(=O)[C@@H]
    3C[C@@H]4O[C@H]3C(=C4c5ccc(O)cc5)c6ccc(O
    )cc6; COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)[C
    @@H]3C[C@H]4C(=C([C@@H]3O4)c5ccc(cc5)O)c
    6ccc(cc6)O; COc1ccc(cc1)N(C2CCCCC2)[S](=
    O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(O)cc5)
    c6ccc(O)cc6; O=S(=O)(C1CC2OC1C(=C2c1ccc(
    O)cc1)c1ccc(O)cc1)N(c1ccc(OC)cc1)C1CCCCC
    1; COc1ccc(cc1)N(C2CCCCC2)S(=O)(=O)C3CC4
    C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O    		 (1S,2R,4S)-N-cyclohexyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    12940 A1AI0 4 C31 H35 Cl F2 N2 O2 InChI=1S/C31H35ClF2N2O2/c
    32-30-23(7-5-10-29(30)37)
    19-36(22-31(15-3-4-16-31)
    27-8-1-2-9-28(27)34)24-11
    -13-25(14-12-24)38-26-20-
    35(21-26)18-6-17-33/h1-2,
    5,7-14,26,37H,3-4,6,15-22
    H2;
    IQQNTEIXXROPQR-UHFFFAOYSA-N    		 c1ccc(c(c1)C2(CCCC2)CN(Cc3cccc(c3Cl)O)c4
    ccc(cc4)OC5CN(C5)CCCF)F; Oc1cccc(CN(CC2(
    CCCC2)c3ccccc3F)c4ccc(OC5CN(CCCF)C5)cc4)
    c1Cl; FCCCN1CC(Oc2ccc(cc2)N(Cc2cccc(O)c2
    Cl)CC2(CCCC2)c2ccccc2F)C1    		 2-chloro-3-{[{[1-(2-fluorophenyl)cyclopentyl]methyl}(4-{[1-(3-fluoropropyl)azetidin-3-yl]oxy}phenyl)amino]methyl}phenol
    12941 A1AI1 2 C46 H75 N7 O13 InChI=1S/C46H75N7O13/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-21-33(54)51-31(20-15
    -16-23-47)42(60)50-28-30-
    19-17-18-29(25-30)27-49-3
    5(44(61)62)40(66-45-39(59
    )36(56)32(26-48)64-45)41-
    37(57)38(58)43(65-41)53-2
    4-22-34(55)52-46(53)63/h1
    7-19,22,24-25,31-32,35-41
    ,43,45,49,56-59H,2-16,20-
    21,23,26-28,47-48H2,1H3,(
    H,50,60)(H,51,54)(H,61,62
    )(H,52,55,63)/t31-,32+,35
    -,36+,37-,38+,39+,40-,41-
    ,43+,45-/m0/s1;
    QOXTVOOYHAUVQY-YCVAMTARSA-N    		 CCCCCCCCCCCCCCCC(=O)N[CH](CCCCN)C(=O)NCc
    1cccc(CN[CH]([CH](O[CH]2O[CH](CN)[CH](O)
    [CH]2O)[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=
    O)NC4=O)C(O)=O)c1; CCCCCCCCCCCCCCCC(=O)N
    [C@@H](CCCCN)C(=O)NCc1cccc(c1)CN[C@@H]([
    C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C
    C(=O)NC3=O)O)O)O[C@H]4[C@@H]([C@@H]([C@H
    ](O4)CN)O)O)C(=O)O; CCCCCCCCCCCCCCCC(=O)
    N[C@@H](CCCCN)C(=O)NCc1cccc(CN[C@@H]([C@
    H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C
    @H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC
    4=O)C(O)=O)c1; CCCCCCCCCCCCCCCC(=O)NC(CC
    CCN)C(=O)NCc1cccc(c1)CNC(C(OC1OC(CN)C(O)
    C1O)C1OC(N2C=CC(=O)NC2=O)C(O)C1O)C(=O)O;
    CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCc1c
    ccc(c1)CNC(C(C2C(C(C(O2)N3C=CC(=O)NC3=O)
    O)O)OC4C(C(C(O4)CN)O)O)C(=O)O    		 (2~{S},3~{S})-3-[(2~{S},3~{R},4~{S},5~{R})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-2-[[3-[[[(2~{S})-6-azanyl-2-(hexadecanoylamino)hexanoyl]amino]methyl]phenyl]methylamino]-3-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propanoic acid
    12942 A1AI2 2 C46 H75 N9 O13 InChI=1S/C46H75N9O13/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-14-17-32(56)53-30(16-15
    -23-50-45(48)49)41(62)52-
    27-29-20-18-28(19-21-29)2
    6-51-34(43(63)64)39(68-44
    -38(61)35(58)31(25-47)66-
    44)40-36(59)37(60)42(67-4
    0)55-24-22-33(57)54-46(55
    )65/h18-22,24,30-31,34-40
    ,42,44,51,58-61H,2-17,23,
    25-27,47H2,1H3,(H,52,62)(
    H,53,56)(H,63,64)(H4,48,4
    9,50)(H,54,57,65)/t30-,31
    +,34-,35+,36-,37+,38+,39-
    ,40-,42+,44-/m0/s1;
    GXLIRXIWCOLNIY-DZHYAEAPSA-N    		 CCCCCCCCCCCCCCCC(=O)N[CH](CCCNC(N)=N)C(=
    O)NCc1ccc(CN[CH]([CH](O[CH]2O[CH](CN)[CH
    ](O)[CH]2O)[CH]3O[CH]([CH](O)[CH]3O)N4C=
    CC(=O)NC4=O)C(O)=O)cc1; [H]/N=C(\N)/NCCC
    [C@@H](C(=O)NCc1ccc(cc1)CN[C@@H]([C@@H](
    [C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)N
    C3=O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)C
    N)O)O)C(=O)O)NC(=O)CCCCCCCCCCCCCCC; CCCC
    CCCCCCCCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)
    NCc1ccc(CN[C@@H]([C@H](O[C@@H]2O[C@H](CN
    )[C@@H](O)[C@H]2O)[C@H]3O[C@H]([C@H](O)[
    C@@H]3O)N4C=CC(=O)NC4=O)C(O)=O)cc1; N=C(
    N)NCCCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)NCc1c
    cc(cc1)CNC(C(OC1OC(CN)C(O)C1O)C1OC(N2C=C
    C(=O)NC2=O)C(O)C1O)C(=O)O; CCCCCCCCCCCCC
    CCC(=O)NC(CCCNC(=N)N)C(=O)NCc1ccc(cc1)CN
    C(C(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)OC4C(
    C(C(O4)CN)O)O)C(=O)O    		 (2~{S},3~{S})-3-[(2~{S},3~{R},4~{S},5~{R})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-[(2~{S},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-[[4-[[[(2~{S})-5-carbamimidamido-2-(hexadecanoylamino)pentanoyl]amino]methyl]phenyl]methylamino]propanoic acid
    12943 A1AI3 3 C12 H23 N O4 InChI=1S/C12H23NO4/c1-2-3
    -4-5-6-7-11(15)13-10(8-9-
    14)12(16)17/h10,14H,2-9H2
    ,1H3,(H,13,15)(H,16,17)/t
    10-/m0/s1;
    DFDLFCATYPBJHB-JTQLQIEISA-N    		 OC(=O)C(NC(=O)CCCCCCC)CCO; CCCCCCCC(=O)N
    C(CCO)C(=O)O; CCCCCCCC(=O)N[C@@H](CCO)C(
    =O)O; CCCCCCCC(=O)N[CH](CCO)C(O)=O; CCCC
    CCCC(=O)N[C@@H](CCO)C(O)=O    		 N-octanoyl-L-homoserine
    12944 A1AI4 2 C26 H23 F3 N4 O2 InChI=1S/C26H23F3N4O2/c1-
    24(2,15-30)19-10-11-20-21
    (13-19)33(14-17-5-4-12-31
    -22(17)32-20)23(34)16-6-8
    -18(9-7-16)25(3,35)26(27,
    28)29/h4-13,35H,14H2,1-3H
    3,(H,31,32)/t25-/m0/s1;
    ARTKCJPBKAKQRY-VWLOTQADSA-N    		 CC(C)(C#N)c1ccc2c(c1)N(Cc3cccnc3N2)C(=O)
    c4ccc(cc4)C(C)(C(F)(F)F)O; FC(F)(F)C(C)(
    O)c1ccc(cc1)C(=O)N1Cc2cccnc2Nc2ccc(cc21)
    C(C)(C)C#N; CC(C)(C#N)c1ccc2Nc3ncccc3CN(
    C(=O)c4ccc(cc4)[C](C)(O)C(F)(F)F)c2c1; C
    C(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)c4ccc(cc
    4)[C@](C)(O)C(F)(F)F)c2c1; C[C@](c1ccc(c
    c1)C(=O)N2Cc3cccnc3Nc4c2cc(cc4)C(C)(C)C#
    N)(C(F)(F)F)O    		 2-methyl-2-(6-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl}-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl)propanenitrile
    12945 A1AI5 1 C9 H7 Cl N4 O InChI=1S/C9H7ClN4O/c10-7-
    3-1-2-6(4-7)8(15)5-9-11-1
    3-14-12-9/h1-4H,5H2,(H,11
    ,12,13,14);
    ABPAVOQJRPASKZ-UHFFFAOYSA-N    		 Clc1cccc(c1)C(=O)Cc2n[nH]nn2; c1cc(cc(c1
    )Cl)C(=O)Cc2n[nH]nn2; O=C(Cc1n[NH]nn1)c1
    cccc(Cl)c1    		 1-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)ethan-1-one
    12946 A1AI6
    CHEMBL5442624    		 1 C16 H16 N6 O2 InChI=1S/C16H16N6O2/c1-22
    -5-6-24-13-4-2-3-12(14(13
    )22)20-16(23)19-11-7-10-8
    -18-21-15(10)17-9-11/h2-4
    ,7-9H,5-6H2,1H3,(H,17,18,
    21)(H2,19,20,23);
    WLZQKSBJGIMOOB-UHFFFAOYSA-N    		 CN1CCOc2cccc(NC(=O)Nc3cnc4[nH]ncc4c3)c12
    ; CN1CCOc2c1c(ccc2)NC(=O)Nc3cc4cn[nH]c4n
    c3; O=C(Nc1cc2cn[NH]c2nc1)Nc1cccc2OCCN(C
    )c21    		 N-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-yl)-N'-(1H-pyrazolo[3,4-b]pyridin-5-yl)urea
    12947 A1AI7
    CHEMBL5442418    		 1 C11 H15 N5 O2 S InChI=1S/C11H15N5O2S/c17-
    19(18)3-1-2-8(6-19)4-12-1
    0-9-5-15-16-11(9)14-7-13-
    10/h5,7-8H,1-4,6H2,(H2,12
    ,13,14,15,16)/t8-/m0/s1;
    NIEGNBSQCXGIRB-QMMMGPOBSA-N    		 O=[S]1(=O)CCC[C@@H](CNc2ncnc3[nH]ncc23)C
    1; O=S1(=O)CCCC(CNc2ncnc3[NH]ncc32)C1; O
    =[S]1(=O)CCC[CH](CNc2ncnc3[nH]ncc23)C1;
    c1c2c([nH]n1)ncnc2NCC3CCCS(=O)(=O)C3; c1
    c2c([nH]n1)ncnc2NC[C@@H]3CCCS(=O)(=O)C3    		 (3S)-3-{[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thiane-1,1-dione
    12948 A1AI8
    CHEMBL5441561    		 1 C12 H16 N4 O InChI=1S/C12H16N4O/c1-8(9
    -3-5-17-6-9)16-12-10-2-4-
    13-11(10)14-7-15-12/h2,4,
    7-9H,3,5-6H2,1H3,(H2,13,1
    4,15,16)/t8-,9+/m1/s1;
    ZNTSCEDVMSQTAB-BDAKNGLRSA-N    		 CC(Nc1ncnc2[NH]ccc12)C1CCOC1; CC(C1CCOC1
    )Nc2c3cc[nH]c3ncn2; C[C@@H](Nc1ncnc2[nH]
    ccc12)[C@@H]3CCOC3; C[C@H]([C@@H]1CCOC1)
    Nc2c3cc[nH]c3ncn2; C[CH](Nc1ncnc2[nH]ccc
    12)[CH]3CCOC3    		 N-{(1R)-1-[(3R)-oxolan-3-yl]ethyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    12949 A1AI9 1 C21 H21 F2 N3 O4 InChI=1S/C21H21F2N3O4/c22
    -19(23)14-3-1-2-13(10-14)
    17(11-18(27)28)26-20(29)1
    2-4-6-15(7-5-12)24-21(30)
    25-16-8-9-16/h1-7,10,16-1
    7,19H,8-9,11H2,(H,26,29)(
    H,27,28)(H2,24,25,30)/t17
    -/m1/s1;
    VCEKLDMXZWNVBN-QGZVFWFLSA-N    		 c1cc(cc(c1)C(F)F)[C@H](CC(=O)O)NC(=O)c2c
    cc(cc2)NC(=O)NC3CC3; OC(=O)C[CH](NC(=O)c
    1ccc(NC(=O)NC2CC2)cc1)c3cccc(c3)C(F)F; O
    =C(Nc1ccc(cc1)C(=O)NC(CC(=O)O)c1cccc(c1)
    C(F)F)NC1CC1; OC(=O)C[C@H](NC(=O)c1ccc(N
    C(=O)NC2CC2)cc1)c3cccc(c3)C(F)F; c1cc(cc
    (c1)C(F)F)C(CC(=O)O)NC(=O)c2ccc(cc2)NC(=
    O)NC3CC3    		 (3R)-3-[4-(cyclopropylcarbamamido)benzamido]-3-[3-(difluoromethyl)phenyl]propanoic acid
    12950 A1AIA
    CHEMBL856
    DB00794    		 32 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-2-
    12(9-6-4-3-5-7-9)10(15)13
    -8-14-11(12)16/h3-7H,2,8H
    2,1H3,(H,13,15)(H,14,16);
    DQMZLTXERSFNPB-UHFFFAOYSA-N    		 CCC1(C(=O)NCNC1=O)c2ccccc2; CCC1(C(=O)NC
    NC1=O)c1ccccc1    		 primidone;
    5-ethyl-5-phenyl-1,3-diazinane-4,6-dione
    12951 A1AIB 28 C21 H21 N3 O2 InChI=1S/C21H21N3O2/c1-15
    -14-19(23-26-15)22-21(25)
    20(17-9-3-2-4-10-17)24-13
    -7-11-16-8-5-6-12-18(16)2
    4/h2-6,8-10,12,14,20H,7,1
    1,13H2,1H3,(H,22,23,25)/t
    20-/m0/s1;
    KSEXDSJYVSEVGF-FQEVSTJZSA-N    		 Cc1cc(no1)NC(=O)[C@H](c2ccccc2)N3CCCc4c3
    cccc4; Cc1onc(NC(=O)[CH](N2CCCc3ccccc23)
    c4ccccc4)c1; Cc1onc(NC(=O)[C@@H](N2CCCc3
    ccccc23)c4ccccc4)c1; Cc1cc(no1)NC(=O)C(c
    2ccccc2)N3CCCc4c3cccc4; Cc1cc(NC(=O)C(c2
    ccccc2)N2CCCc3ccccc32)no1    		 (2S)-2-(3,4-dihydroquinolin-1(2H)-yl)-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
    12952 A1AIC 1 C25 H28 N4 O2 InChI=1S/C25H28N4O2/c1-18
    (2)31-21-9-7-19(8-10-21)1
    5-27-24-6-4-5-23-22(11-12
    -26-25(23)24)20-16-28-29(
    17-20)13-14-30-3/h4-12,16
    -18,27H,13-15H2,1-3H3;
    VNUCWASRIWPIJH-UHFFFAOYSA-N    		 COCCn1cc(cn1)c2ccnc3c(NCc4ccc(OC(C)C)cc4
    )cccc23; CC(C)Oc1ccc(cc1)CNc2cccc3c2nccc
    3c4cnn(c4)CCOC; COCCn1cc(cn1)c1ccnc2c1cc
    cc2NCc1ccc(OC(C)C)cc1    		 (4M)-4-[1-(2-methoxyethyl)-1H-pyrazol-4-yl]-N-({4-[(propan-2-yl)oxy]phenyl}methyl)quinolin-8-amine
    12953 A1AIE 1 C24 H23 N3 O2 S InChI=1S/C24H23N3O2S/c1-1
    5(2)29-17-8-6-16(7-9-17)2
    4(28)27-21-5-3-4-20-19(12
    -13-26-23(20)21)22-11-10-
    18(14-25)30-22/h3-13,15H,
    14,25H2,1-2H3,(H,27,28);
    ZHPRIQJGWCNUFC-UHFFFAOYSA-N    		 NCc1ccc(s1)c1ccnc2c1cccc2NC(=O)c1ccc(OC(
    C)C)cc1; CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c2
    nccc3c4ccc(s4)CN; CC(C)Oc1ccc(cc1)C(=O)N
    c2cccc3c(ccnc23)c4sc(CN)cc4    		 N-{(4M)-4-[5-(aminomethyl)thiophen-2-yl]quinolin-8-yl}-4-[(propan-2-yl)oxy]benzamide
    12954 A1AIF 1 C25 H22 N4 O InChI=1S/C25H22N4O/c1-17(
    2)30-21-10-6-18(7-11-21)1
    5-29-24-5-3-4-23-22(12-13
    -27-25(23)24)19-8-9-20(14
    -26)28-16-19/h3-13,16-17,
    29H,15H2,1-2H3;
    XKGFZUSEGLYHKC-UHFFFAOYSA-N    		 CC(C)Oc1ccc(CNc2cccc3c(ccnc23)c4ccc(nc4)
    C#N)cc1; CC(C)Oc1ccc(cc1)CNc2cccc3c2nccc
    3c4ccc(nc4)C#N; N#Cc1ccc(cn1)c1ccnc2c1cc
    cc2NCc1ccc(OC(C)C)cc1    		 (5M)-5-{8-[({4-[(propan-2-yl)oxy]phenyl}methyl)amino]quinolin-4-yl}pyridine-2-carbonitrile
    12955 A1AIG 1 C24 H21 F3 N4 O2 InChI=1S/C24H21F3N4O2/c1-
    15(2)33-18-8-6-16(7-9-18)
    23(32)30-21-5-3-4-20-19(1
    0-11-28-22(20)21)17-12-29
    -31(13-17)14-24(25,26)27/
    h3-13,15H,14H2,1-2H3,(H,3
    0,32);
    BYJFUIUIQRINQL-UHFFFAOYSA-N    		 FC(F)(F)Cn1cc(cn1)c1ccnc2c1cccc2NC(=O)c1
    ccc(OC(C)C)cc1; CC(C)Oc1ccc(cc1)C(=O)Nc2
    cccc3c2nccc3c4cnn(c4)CC(F)(F)F; CC(C)Oc1
    ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4cnn(CC(F
    )(F)F)c4    		 4-[(propan-2-yl)oxy]-N-{(4M)-4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinolin-8-yl}benzamide
    12956 A1AIH 2 C31 H44 N2 O8 S InChI=1S/C31H44N2O8S/c1-2
    1(2)19-33(42(36,37)25-14-
    12-24(38-4)13-15-25)20-27
    (34)26(18-23-9-6-5-7-10-2
    3)32-31(35)41-29-17-22(3)
    40-30(29)28-11-8-16-39-28
    /h5-7,9-10,12-15,21-22,26
    -30,34H,8,11,16-20H2,1-4H
    3,(H,32,35)/t22-,26+,27-,
    28+,29+,30+/m1/s1;
    HNDYYNUFXXLWEK-LDAKCSIQSA-N    		 CC1CC(C(O1)C2CCCO2)OC(=O)NC(Cc3ccccc3)C(
    CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O; COc1c
    cc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@
    H](Cc2ccccc2)NC(=O)O[C@H]3C[C@@H](C)O[C@
    H]3[C@@H]4CCCO4; C[C@@H]1C[C@@H]([C@@H](
    O1)[C@@H]2CCCO2)OC(=O)N[C@@H](Cc3ccccc3)
    [C@@H](CN(CC(C)C)S(=O)(=O)c4ccc(cc4)OC)O
    ; COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(C
    c1ccccc1)NC(=O)OC1CC(C)OC1C1OCCC1; COc1c
    cc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](
    Cc2ccccc2)NC(=O)O[CH]3C[CH](C)O[CH]3[CH]
    4CCCO4    		 2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-O-({(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-L-gluco-nonitol
    12957 A1AIJ
    CHEMBL3707347
    DB11873    		 5 C20 H16 N2 O2 S InChI=1S/C20H16N2O2S/c1-2
    0(2,19(23)24)25-18-9-10-2
    2-12-17(18)16-8-7-13(11-2
    1)14-5-3-4-6-15(14)16/h3-
    10,12H,1-2H3,(H,23,24);
    YYBOLPLTQDKXPM-UHFFFAOYSA-N    		 O=C(O)C(C)(C)Sc1ccncc1c1ccc(C#N)c2ccccc1
    2; CC(C)(C(=O)O)Sc1ccncc1c2ccc(c3c2cccc3
    )C#N; CC(C)(Sc1ccncc1c2ccc(C#N)c3ccccc23
    )C(O)=O    		 verinurad;
    2-{[(3P)-3-(4-cyanonaphthalen-1-yl)pyridin-4-yl]sulfanyl}-2-methylpropanoic acid
    12958 A1AIK
    CHEMBL4594446
    DB16145    		 2 C14 H9 Cl2 N O4 S InChI=1S/C14H9Cl2NO4S/c15
    -9-5-8(6-10(16)13(9)18)14
    (19)17-7-22(20,21)12-4-2-
    1-3-11(12)17/h1-6,18H,7H2;
    VOFLAIHEELWYGO-UHFFFAOYSA-N    		 Oc1c(Cl)cc(cc1Cl)C(=O)N2C[S](=O)(=O)c3cc
    ccc23; Clc1cc(cc(Cl)c1O)C(=O)N1CS(=O)(=O
    )c2ccccc21; c1ccc2c(c1)N(CS2(=O)=O)C(=O)
    c3cc(c(c(c3)Cl)O)Cl    		 dotinurad;
    3-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1H-1lambda~6~,3-benzothiazole-1,1-dione
    12959 A1AIL
    CHEMBL2105720
    DB11560    		 4 C17 H14 Br N3 O2 S InChI=1S/C17H14BrN3O2S/c1
    8-16-19-20-17(24-9-15(22)
    23)21(16)14-8-7-11(10-5-6
    -10)12-3-1-2-4-13(12)14/h
    1-4,7-8,10H,5-6,9H2,(H,22
    ,23);
    FGQFOYHRJSUHMR-UHFFFAOYSA-N    		 OC(=O)CSc1nnc(Br)n1c2ccc(C3CC3)c4ccccc24
    ; c1ccc2c(c1)c(ccc2n3c(nnc3Br)SCC(=O)O)C
    4CC4; O=C(O)CSc1nnc(Br)n1c1ccc(C2CC2)c2c
    cccc12    		 lesinurad;
    {[(4M)-5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
    12960 A1AIM 2 C24 H17 F N2 O7 S InChI=1S/C24H17FN2O7S/c25
    -35(32,33)34-20-11-15(23(
    29)27-12-14-5-2-1-3-6-14)
    9-10-16(20)17-7-4-8-18-21
    (17)26-13-19(22(18)28)24(
    30)31/h1-11,13H,12H2,(H,2
    6,28)(H,27,29)(H,30,31);
    OZKSCFDEHDSVKF-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2ccc(c(c2)OS(=O)(=O)F)
    c3cccc4c3NC=C(C4=O)C(=O)O; OC(=O)C1=CNc2
    c(cccc2c3ccc(cc3O[S](F)(=O)=O)C(=O)NCc4c
    cccc4)C1=O; FS(=O)(=O)Oc1cc(ccc1c1cccc2c
    1NC=C(C2=O)C(=O)O)C(=O)NCc1ccccc1    		 (8M)-8-{4-(benzylcarbamoyl)-2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    12961 A1AIN 2 C15 H18 N4 O InChI=1S/C15H18N4O/c20-14
    (10-15-16-18-19-17-15)13-
    8-6-12(7-9-13)11-4-2-1-3-
    5-11/h6-9,11H,1-5,10H2,(H
    ,16,17,18,19);
    QFOODMQRTJUYEB-UHFFFAOYSA-N    		 c1cc(ccc1C2CCCCC2)C(=O)Cc3n[nH]nn3; O=C(
    Cc1n[nH]nn1)c2ccc(cc2)C3CCCCC3; O=C(Cc1n
    [NH]nn1)c1ccc(cc1)C1CCCCC1    		 1-(4-cyclohexylphenyl)-2-(2H-tetrazol-5-yl)ethan-1-one
    12962 A1AIO 16 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2(8
    )5-3(9)4(10)6(11)12-5/h2-
    11H,1H2/t2-,3-,4-,5-,6-/m
    0/s1;
    AVVWPBAENSWJCB-RUTHBDMASA-N    		 C(C(C1C(C(C(O1)O)O)O)O)O; OC[CH](O)[CH]1
    O[CH](O)[CH](O)[CH]1O; OC1C(OC(O)C1O)C(O
    )CO; OC[C@H](O)[C@@H]1O[C@H](O)[C@@H](O)
    [C@@H]1O; C([C@@H]([C@H]1[C@H]([C@@H](C(
    O1)O)O)O)O)O    		 beta-L-glucofuranose
    12963 A1AIP
    CHEMBL5441395    		 1 C24 H28 N6 O2 S InChI=1S/C24H28N6O2S/c1-1
    4(2)22(17-8-7-16-6-5-9-33
    (31,32)21(16)10-17)28-24-
    18-11-20(27-23(18)25-13-2
    6-24)19-12-30(4)29-15(19)
    3/h7-8,10-14,22H,5-6,9H2,
    1-4H3,(H2,25,26,27,28)/t2
    2-/m0/s1;
    VILWAZRPFRUPAE-QFIPXVFZSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cn(C)nc3
    C)c4ccc5CCC[S](=O)(=O)c5c4; Cn1cc(c(C)n1
    )c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)
    c2c1)C(C)C; Cc1c(cn(n1)C)c2cc3c([nH]2)nc
    nc3N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C
    ; Cc1c(cn(n1)C)c2cc3c([nH]2)ncnc3NC(c4cc
    c5c(c4)S(=O)(=O)CCC5)C(C)C; CC(C)[CH](Nc
    1ncnc2[nH]c(cc12)c3cn(C)nc3C)c4ccc5CCC[S
    ](=O)(=O)c5c4    		 7-[(1S)-1-{[(6P)-6-(1,3-dimethyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12964 A1AIR 2 C34 H32 F2 N6 O3 S InChI=1S/C34H32F2N6O3S/c1
    -5-29(43)41-9-10-42-27(19
    (41)2)17-25(39-42)33-31(3
    0-24(36)15-22(35)16-28(30
    )45-12-11-44-4)34-23(8-13
    -46-34)32(38-33)20-6-7-26
    -21(14-20)18-37-40(26)3/h
    6-8,13-19H,5,9-12H2,1-4H3
    /t19-/m1/s1;
    HJERNIUFXRDZFD-LJQANCHMSA-N    		 CCC(=O)N1CCn2nc(cc2[C@H]1C)c3nc(c4ccc5n(
    C)ncc5c4)c6ccsc6c3c7c(F)cc(F)cc7OCCOC; C
    CC(=O)N1CCn2nc(cc2C1C)c1nc(c2ccsc2c1c1c(
    F)cc(F)cc1OCCOC)c1ccc2n(C)ncc2c1; CCC(=O
    )N1CCn2c(cc(n2)c3c(c4c(ccs4)c(n3)c5ccc6c
    (c5)cnn6C)c7c(cc(cc7F)F)OCCOC)C1C; CCC(=
    O)N1CCn2c(cc(n2)c3c(c4c(ccs4)c(n3)c5ccc6
    c(c5)cnn6C)c7c(cc(cc7F)F)OCCOC)[C@H]1C;
    CCC(=O)N1CCn2nc(cc2[CH]1C)c3nc(c4ccc5n(C
    )ncc5c4)c6ccsc6c3c7c(F)cc(F)cc7OCCOC    		 1-[(4R,8R)-2-[(4M,7P)-7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methyl-1H-indazol-5-yl)thieno[3,2-c]pyridin-6-yl]-4-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]propan-1-one
    12965 A1AIS 4 C41 H79 O13 P InChI=1S/C41H79O13P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-34(42)51-31-33
    (32-52-55(49,50)54-41-39(
    47)37(45)36(44)38(46)40(4
    1)48)53-35(43)30-28-26-24
    -22-20-18-16-14-12-10-8-6
    -4-2/h33,36-41,44-48H,3-3
    2H2,1-2H3,(H,49,50)/t33-,
    36-,37-,38-,39+,40-,41-/m
    1/s1;
    IBUKXRINTKQBRQ-ZKEAXKCJSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    [CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)
    OC(=O)CCCCCCCCCCCCCCC; OP(=O)(OC1C(O)C(O
    )C(O)C(O)C1O)OCC(COC(=O)CCCCCCCCCCCCCCC)
    OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(
    =O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)
    OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(
    =O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@@H](C(
    [C@H]([C@@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCC
    CCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](
    O)(=O)O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@
    @H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC    		 (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate
    12966 A1AIT 2 C29 H18 F8 N4 O4 InChI=1S/C29H18F8N4O4/c1-
    27(30,31)12-41-23(20-21(3
    9-40-22(20)25(41)42)18-3-
    2-4-19-24(18)45-26(43)38-
    19)13-5-7-16(8-6-13)44-17
    -10-14(28(32,33)34)9-15(1
    1-17)29(35,36)37/h2-11,23
    H,12H2,1H3,(H,38,43)(H,39
    ,40)/t23-/m0/s1;
    OFKFAYQYNRXLHR-QHCPKHFHSA-N    		 CC(CN1[C@H](c2c(n[nH]c2C1=O)c3cccc4c3OC(
    =O)N4)c5ccc(cc5)Oc6cc(cc(c6)C(F)(F)F)C(F
    )(F)F)(F)F; CC(F)(F)CN1[CH](c2ccc(Oc3cc(
    cc(c3)C(F)(F)F)C(F)(F)F)cc2)c4c([nH]nc4c
    5cccc6NC(=O)Oc56)C1=O; CC(CN1C(c2c(n[nH]
    c2C1=O)c3cccc4c3OC(=O)N4)c5ccc(cc5)Oc6cc
    (cc(c6)C(F)(F)F)C(F)(F)F)(F)F; CC(F)(F)C
    N1[C@@H](c2ccc(Oc3cc(cc(c3)C(F)(F)F)C(F)
    (F)F)cc2)c4c([nH]nc4c5cccc6NC(=O)Oc56)C1
    =O; FC(F)(F)c1cc(cc(c1)C(F)(F)F)Oc1ccc(c
    c1)C1c2c([NH]nc2c2cccc3NC(=O)Oc23)C(=O)N
    1CC(C)(F)F    		 (7P)-7-[(4S)-4-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}-5-(2,2-difluoropropyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzoxazol-2(3H)-one
    12967 A1AIU 2 C15 H12 N4 O InChI=1S/C15H12N4O/c20-14
    (10-15-16-18-19-17-15)13-
    8-6-12(7-9-13)11-4-2-1-3-
    5-11/h1-9H,10H2,(H,16,17,
    18,19);
    DBJJJEXQJNIRIY-UHFFFAOYSA-N    		 O=C(Cc1n[NH]nn1)c1ccc(cc1)c1ccccc1; O=C(
    Cc1n[nH]nn1)c2ccc(cc2)c3ccccc3; c1ccc(cc
    1)c2ccc(cc2)C(=O)Cc3n[nH]nn3    		 1-([1,1'-biphenyl]-4-yl)-2-(2H-tetrazol-5-yl)ethan-1-one
    12968 A1AIV 44 C4 H8 N2 InChI=1S/C4H8N2/c5-3-1-2-
    4-6/h1-3,5H2;
    XGYKKVTZDQDYJQ-UHFFFAOYSA-N    		 C(CC#N)CN; NCCCC#N; N#CCCCN 4-aminobutanenitrile
    12969 A1AIW 1 C27 H35 F N6 O4 InChI=1S/C27H35FN6O4/c1-2
    7(2,3)23(25(36)37-4)32-24
    (35)22-20-12-11-19(38-14-
    6-5-13-31-26(29)30)15-21(
    20)34(33-22)16-17-7-9-18(
    28)10-8-17/h7-12,15,23H,5
    -6,13-14,16H2,1-4H3,(H,32
    ,35)(H4,29,30,31)/t23-/m1
    /s1;
    WMOAPWVQPPIAFY-HSZRJFAPSA-N    		 CC(C)(C)C(C(=O)OC)NC(=O)c1c2ccc(cc2n(n1)
    Cc3ccc(cc3)F)OCCCCNC(=N)N; COC(=O)[CH](N
    C(=O)c1nn(Cc2ccc(F)cc2)c3cc(OCCCCNC(N)=N
    )ccc13)C(C)(C)C; [H]/N=C(/N)\NCCCCOc1ccc
    2c(c1)n(nc2C(=O)N[C@H](C(=O)OC)C(C)(C)C)
    Cc3ccc(cc3)F; COC(=O)[C@@H](NC(=O)c1nn(C
    c2ccc(F)cc2)c3cc(OCCCCNC(N)=N)ccc13)C(C)
    (C)C; O=C(OC)C(NC(=O)c1nn(Cc2ccc(F)cc2)c
    2cc(ccc21)OCCCCNC(=N)N)C(C)(C)C    		 methyl N-{6-(4-carbamimidamidobutoxy)-1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
    12970 A1AIX 0 C31 H30 N3 O9 InChI=1S/C31H29N3O9/c1-40
    -25-8-7-20-22(13-28(36)32
    -24(15-35)30(37)17-3-5-19
    (6-4-17)34(38)39)29-21-12
    -27-26(42-16-43-27)11-18(
    21)9-10-33(29)14-23(20)31
    (25)41-2/h3-8,11-12,14,24
    ,30,35,37H,9-10,13,15-16H
    2,1-2H3/p+1/t24-,30-/m1/s
    1;
    UZHFALJZQVUPGZ-AYWVHJORSA-O    		 COc1ccc2c(CC(=O)N[CH](CO)[CH](O)c3ccc(cc
    3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC[n+]4cc2
    c1OC; COc1ccc2c(CC(=O)N[C@H](CO)[C@H](O)
    c3ccc(cc3)[N+]([O-])=O)c4c5cc6OCOc6cc5CC
    [n+]4cc2c1OC; COc1ccc2c(c1OC)c[n+]3c(c2C
    C(=O)N[C@H](CO)[C@@H](c4ccc(cc4)[N+](=O)
    [O-])O)-c5cc6c(cc5CC3)OCO6; COc1ccc2c(c1
    OC)c[n+]3c(c2CC(=O)NC(CO)C(c4ccc(cc4)[N+
    ](=O)[O-])O)-c5cc6c(cc5CC3)OCO6; [O-][N+
    ](=O)c1ccc(cc1)C(O)C(CO)NC(=O)Cc1c2ccc(O
    C)c(OC)c2c[n+]2CCc3cc4OCOc4cc3c12    		 13-(2-{[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino}-2-oxoethyl)-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium
    12971 A1AIY
    CHEMBL3235981    		 4 C19 H17 F6 N3 O InChI=1S/C19H17F6N3O/c1-1
    1(18(20,21)22)27-17(29)28
    -10-8-12-3-2-9-26-15(12)1
    6(28)13-4-6-14(7-5-13)19(
    23,24)25/h2-7,9,11,16H,8,
    10H2,1H3,(H,27,29)/t11-,1
    6+/m0/s1;
    DDBWYSSPWMXBIY-MEDUHNTESA-N    		 C[CH](NC(=O)N1CCc2cccnc2[CH]1c3ccc(cc3)C
    (F)(F)F)C(F)(F)F; CC(C(F)(F)F)NC(=O)N1CC
    c2cccnc2C1c3ccc(cc3)C(F)(F)F; C[C@@H](C(
    F)(F)F)NC(=O)N1CCc2cccnc2[C@H]1c3ccc(cc3
    )C(F)(F)F; FC(F)(F)c1ccc(cc1)C1c2ncccc2C
    CN1C(=O)NC(C)C(F)(F)F; C[C@H](NC(=O)N1CC
    c2cccnc2[C@H]1c3ccc(cc3)C(F)(F)F)C(F)(F)
    F    		 (8R)-8-[4-(trifluoromethyl)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-5,8-dihydro-1,7-naphthyridine-7(6H)-carboxamide
    12972 A1AIZ 5 C32 H32 F3 N O5 S InChI=1S/C32H32F3NO5S/c33
    -32(34,35)22-7-3-21(4-8-2
    2)31(39)36-17-1-2-18-40-2
    5-12-14-26(15-13-25)41-29
    -27-16-11-24(38)19-28(27)
    42-30(29)20-5-9-23(37)10-
    6-20/h5-6,9-16,19,21-22,3
    7-38H,1-4,7-8,17-18H2,(H,
    36,39)/t21-,22-;
    MVWQFGVVPQWODY-HZCBDIJESA-N    		 Oc1ccc(cc1)c2sc3cc(O)ccc3c2Oc4ccc(OCCCCN
    C(=O)[CH]5CC[CH](CC5)C(F)(F)F)cc4; FC(F)
    (F)C1CCC(CC1)C(=O)NCCCCOc1ccc(cc1)Oc1c2c
    cc(O)cc2sc1c1ccc(O)cc1; Oc1ccc(cc1)c2sc3
    cc(O)ccc3c2Oc4ccc(OCCCCNC(=O)[C@@H]5CC[C
    @H](CC5)C(F)(F)F)cc4; c1cc(ccc1c2c(c3ccc
    (cc3s2)O)Oc4ccc(cc4)OCCCCNC(=O)C5CCC(CC5
    )C(F)(F)F)O    		 (1r,4r)-N-[4-(4-{[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy}phenoxy)butyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
    12973 A1AJ0 0 C9 H9 N3 O2 InChI=1S/C9H9N3O2/c1-6-2-
    7-4-11-12(5-8(13)14)9(7)1
    0-3-6/h2-4H,5H2,1H3,(H,13
    ,14);
    KICZOAAIQKXMFG-UHFFFAOYSA-N    		 Cc1cnc2n(CC(O)=O)ncc2c1; O=C(O)Cn1ncc2cc
    (C)cnc21; Cc1cc2cnn(c2nc1)CC(=O)O    		 (5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
    12974 A1AJ1 2 C6 H9 N3 O InChI=1S/C6H9N3O/c1-5(10)
    9-4-6-7-2-3-8-6/h2-3H,4H2
    ,1H3,(H,7,8)(H,9,10);
    SXKAQLCLHGQXHB-UHFFFAOYSA-N    		 CC(=O)NCc1[nH]ccn1; O=C(C)NCc1ncc[NH]1 N-[(1H-imidazol-2-yl)methyl]acetamide
    12975 A1AJ2 5 C10 H10 N2 InChI=1S/C10H10N2/c1-11-1
    0-9-5-3-2-4-8(9)6-7-12-10
    /h2-7H,1H3,(H,11,12);
    BILUZSWZYDFPMN-UHFFFAOYSA-N    		 CNc1nccc2ccccc12; CNc1c2ccccc2ccn1; CNc1
    nccc2ccccc21    		 N-methylisoquinolin-1-amine
    12976 A1AJ3 1 C10 H17 N3 O S InChI=1S/C10H17N3OS/c1-7-
    11-9(15-13-7)12-8-4-3-5-1
    0(8,2)6-14/h8,14H,3-6H2,1
    -2H3,(H,11,12,13)/t8-,10+
    /m0/s1;
    OXBOFYWMHPKHNR-WCBMZHEXSA-N    		 Cc1nsc(N[CH]2CCC[C]2(C)CO)n1; Cc1nc(sn1)
    N[C@H]2CCC[C@]2(C)CO; Cc1nc(sn1)NC2CCCC2
    (C)CO; Cc1nsc(N[C@H]2CCC[C@]2(C)CO)n1; C
    c1nc(NC2CCCC2(C)CO)sn1    		 {(1S,2S)-1-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclopentyl}methanol
    12977 A1AJ4 1 C9 H13 N3 InChI=1S/C9H13N3/c10-6-5-
    9-11-7-3-1-2-4-8(7)12-9/h
    7-8H,1-5H2,(H,11,12)/t7-,
    8-/m0/s1;
    MTYFPGDPOCYMJB-YUMQZZPRSA-N    		 N#CCC1=N[CH]2CCCC[CH]2N1; C1CC[C@H]2[C@@
    H](C1)NC(=N2)CC#N; N#CCC1=N[C@H]2CCCC[C@
    H]2N1; N#CCC1=NC2CCCCC2N1; C1CCC2C(C1)NC
    (=N2)CC#N    		 [(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzimidazol-2-yl]acetonitrile
    12978 A1AJ5 3 C10 H12 N4 InChI=1S/C10H12N4/c1-8(11
    )10-7-14(13-12-10)9-5-3-2
    -4-6-9/h2-8H,11H2,1H3/t8-
    /m0/s1;
    WHLMWNCAOOBOTJ-QMMMGPOBSA-N    		 C[C@H](N)c1cn(nn1)c2ccccc2; C[CH](N)c1cn
    (nn1)c2ccccc2; CC(N)c1cn(nn1)c1ccccc1; C
    C(c1cn(nn1)c2ccccc2)N; C[C@@H](c1cn(nn1)
    c2ccccc2)N    		 (1S)-1-(1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-amine
    12979 A1AJ6 1 C6 H14 N2 O2 S InChI=1S/C6H14N2O2S/c1-11
    (9,10)8-6-2-4-7-5-3-6/h6-
    8H,2-5H2,1H3;
    NAEICDPYHCEZMG-UHFFFAOYSA-N    		 O=S(C)(=O)NC1CCNCC1; CS(=O)(=O)NC1CCNCC1
    ; C[S](=O)(=O)NC1CCNCC1    		 N-(piperidin-4-yl)methanesulfonamide
    12980 A1AJ7 2 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c1-7(
    10(12)13)14-9-5-3-2-4-8(9
    )6-11/h2-5,7H,1H3,(H2,12,
    13)/t7-/m0/s1;
    DQKFGAITHBWHRW-ZETCQYMHSA-N    		 C[CH](Oc1ccccc1C#N)C(N)=O; C[C@H](Oc1ccc
    cc1C#N)C(N)=O; CC(Oc1ccccc1C#N)C(N)=O; C
    C(C(=O)N)Oc1ccccc1C#N; C[C@@H](C(=O)N)Oc
    1ccccc1C#N    		 (2S)-2-(2-cyanophenoxy)propanamide
    12981 A1AJ8 4 C11 H13 F N2 O InChI=1S/C11H13FN2O/c12-1
    0-3-1-2-9(8-10)11(15)14-6
    -4-13-5-7-14/h1-3,8,13H,4
    -7H2;
    KXFXHXPKGLLUGX-UHFFFAOYSA-N    		 Fc1cccc(c1)C(=O)N2CCNCC2; O=C(c1cccc(F)c
    1)N1CCNCC1; c1cc(cc(c1)F)C(=O)N2CCNCC2    		 (3-fluorophenyl)(piperazin-1-yl)methanone
    12982 A1AJ9 3 C9 H14 N4 O InChI=1S/C9H14N4O/c1-14-8
    -2-3-11-9(12-8)13-6-4-10-
    5-7-13/h2-3,10H,4-7H2,1H3;
    UWNRWWIRIZDKLH-UHFFFAOYSA-N    		 COc1ccnc(n1)N2CCNCC2; COc1nc(ncc1)N1CCNC
    C1    		 4-methoxy-2-(piperazin-1-yl)pyrimidine
    12983 A1AJA 1 C43 H42 Br Cl N6 O5 S InChI=1S/C43H42BrClN6O5S/
    c1-27-13-17-31(49-57(3,54
    )55)24-37(27)47-41(52)25-
    39(34-10-4-5-11-35(34)44)
    51-40-22-28(26-50-21-7-12
    -38(50)43(53)46-2)14-20-3
    6(40)48-42(51)29-8-6-9-33
    (23-29)56-32-18-15-30(45)
    16-19-32/h4-6,8-11,13-20,
    22-24,38-39,49H,7,12,21,2
    5-26H2,1-3H3,(H,46,53)(H,
    47,52);
    SZZJHKUNVBZYMT-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)CC(c2ccccc2Br)n3c4cc(ccc
    4nc3c5cccc(c5)Oc6ccc(cc6)Cl)CN7CCCC7C(=O
    )NC)NS(=O)(=O)C; CNC(=O)[CH]1CCCN1Cc2ccc
    3nc(n([CH](CC(=O)Nc4cc(N[S](C)(=O)=O)ccc
    4C)c5ccccc5Br)c3c2)c6cccc(Oc7ccc(Cl)cc7)
    c6; CNC(=O)[C@H]1CCCN1Cc2ccc3nc(n([C@@H]
    (CC(=O)Nc4cc(N[S](C)(=O)=O)ccc4C)c5ccccc
    5Br)c3c2)c6cccc(Oc7ccc(Cl)cc7)c6; Cc1ccc
    (cc1NC(=O)C[C@@H](c2ccccc2Br)n3c4cc(ccc4
    nc3c5cccc(c5)Oc6ccc(cc6)Cl)CN7CCC[C@@H]7
    C(=O)NC)NS(=O)(=O)C; CS(=O)(=O)Nc1cc(NC(
    =O)CC(c2ccccc2Br)n2c3cc(CN4CCCC4C(=O)NC)
    ccc3nc2c2cccc(Oc3ccc(Cl)cc3)c2)c(C)cc1    		 1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide
    12984 A1AJB 1 C43 H58 F N5 O3 InChI=1S/C43H58FN5O3/c1-4
    -49(5-2)43(52)38-30-35(19
    -20-39(38)44)36-26-34(31-
    48-24-22-47(23-25-48)21-1
    3-12-16-32-14-8-6-9-15-32
    )27-37(29-36)41(50)46-40(
    42(51)45-3)28-33-17-10-7-
    11-18-33/h6,8-9,14-15,19-
    20,26-27,29-30,33,40H,4-5
    ,7,10-13,16-18,21-25,28,3
    1H2,1-3H3,(H,45,51)(H,46,
    50);
    FKAGLAAYWOYHPB-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1cc(ccc1F)c2cc(CN3CCN(CCCCc
    4ccccc4)CC3)cc(c2)C(=O)N[CH](CC5CCCCC5)C
    (=O)NC; CCN(CC)C(=O)c1cc(ccc1F)c2cc(cc(c
    2)C(=O)NC(CC3CCCCC3)C(=O)NC)CN4CCN(CC4)C
    CCCc5ccccc5; CCN(CC)C(=O)c1cc(ccc1F)c2cc
    (cc(c2)C(=O)N[C@H](CC3CCCCC3)C(=O)NC)CN4
    CCN(CC4)CCCCc5ccccc5; CCN(CC)C(=O)c1cc(c
    cc1F)c2cc(CN3CCN(CCCCc4ccccc4)CC3)cc(c2)
    C(=O)N[C@H](CC5CCCCC5)C(=O)NC; CCN(CC)C(
    =O)c1cc(ccc1F)c1cc(cc(c1)C(=O)NC(CC1CCCC
    C1)C(=O)NC)CN1CCN(CCCCc2ccccc2)CC1    		 (1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide
    12985 A1AJC 1 C46 H56 F N9 O3 InChI=1S/C46H56FN9O3/c1-6
    -54(7-2)44(59)36-26-32(16
    -18-37(36)47)38-28-41(52-
    45(51-38)49-30-46(29-42(5
    7)48-4)22-12-9-13-23-46)5
    3(5)34-20-24-55(25-21-34)
    43(58)33-17-19-40-39(27-3
    3)50-31(3)56(40)35-14-10-
    8-11-15-35/h8,10-11,14-19
    ,26-28,34H,6-7,9,12-13,20
    -25,29-30H2,1-5H3,(H,48,5
    7)(H,49,51,52);
    HMDXTOLTWKZGHP-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1cc(ccc1F)c2cc(nc(n2)NCC3(C
    CCCC3)CC(=O)NC)N(C)C4CCN(CC4)C(=O)c5ccc6
    c(c5)nc(n6c7ccccc7)C; O=C(c1ccc2n(c3cccc
    c3)c(C)nc2c1)N1CCC(CC1)N(C)c1cc(nc(NCC2(
    CC(=O)NC)CCCCC2)n1)c1ccc(F)c(c1)C(=O)N(C
    C)CC; CCN(CC)C(=O)c1cc(ccc1F)c2cc(nc(NCC
    3(CCCCC3)CC(=O)NC)n2)N(C)C4CCN(CC4)C(=O)
    c5ccc6n(c(C)nc6c5)c7ccccc7    		 (5P)-N,N-diethyl-2-fluoro-5-(2-[({1-[2-(methylamino)-2-oxoethyl]cyclohexyl}methyl)amino]-6-{methyl[1-(2-methyl-1-phenyl-1H-1,3-benzimidazole-5-carbonyl)piperidin-4-yl]amino}pyrimidin-4-yl)benzamide
    12986 A1AJD 0 C8 H16 O InChI=1S/C8H16O/c1-2-3-4-
    5-6-7-8-9/h4-5,9H,2-3,6-8
    H2,1H3/b5-4-;
    OZQBPZSICOOLGU-PLNGDYQASA-N    		 CCC/C=C\CCCO; CCCC=CCCCO; CCC\C=C/CCCO (4Z)-oct-4-en-1-ol
    12987 A1AJE 0 C8 H9 N O4 S InChI=1S/C8H9NO4S/c1-13-7
    -3-2-5(14(11)12)4-6(7)8(9
    )10/h2-4H,1H3,(H2,9,10)(H
    ,11,12);
    ORKHLRISPIOULZ-UHFFFAOYSA-N    		 OS(=O)c1cc(c(OC)cc1)C(N)=O; COc1ccc(cc1C
    (N)=O)[S](O)=O; COc1ccc(cc1C(=O)N)S(=O)O    		 (S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid
    12988 A1AJF
    CHEMBL5442570    		 1 C12 H13 N7 InChI=1S/C12H13N7/c1-3-14
    -11-10(1)12(16-7-15-11)18
    -4-2-9(5-18)19-8-13-6-17-
    19/h1,3,6-9H,2,4-5H2,(H,1
    4,15,16)/t9-/m0/s1;
    XAFNVRMYELKWLB-VIFPVBQESA-N    		 C1CN(C[C@@H]1n2cncn2)c3ncnc4[nH]ccc34; c
    1c[nH]c2c1c(ncn2)N3CCC(C3)n4cncn4; c1c[n
    H]c2c1c(ncn2)N3CC[C@H](C3)n4cncn4; C1CN(
    C[CH]1n2cncn2)c3ncnc4[nH]ccc34; C1CC(CN1
    c1ncnc2[NH]ccc21)n1cncn1    		 4-[(3S)-3-(1H-1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    12989 A1AJG
    CHEMBL5442387    		 1 C12 H8 Cl N5 O InChI=1S/C12H8ClN5O/c13-1
    0-6-14-2-1-9(10)12(19)17-
    8-3-7-4-16-18-11(7)15-5-8
    /h1-6H,(H,17,19)(H,15,16,
    18);
    GKGFXBGHHDPTDL-UHFFFAOYSA-N    		 Clc1cnccc1C(=O)Nc2cnc3[nH]ncc3c2; Clc1cn
    ccc1C(=O)Nc1cc2cn[NH]c2nc1; c1cncc(c1C(=
    O)Nc2cc3cn[nH]c3nc2)Cl    		 3-chloro-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carboxamide
    12990 A1AJH 1 C14 H16 N4 O3 InChI=1S/C14H16N4O3/c19-1
    3(11-9-5-6-15-12(9)17-8-1
    6-11)18-7-3-1-2-4-10(18)1
    4(20)21/h5-6,8,10H,1-4,7H
    2,(H,20,21)(H,15,16,17);
    PXMHLYZQWQKBGK-UHFFFAOYSA-N    		 O=C(c1ncnc2[NH]ccc21)N1CCCCCC1C(=O)O; c1
    c[nH]c2c1c(ncn2)C(=O)N3CCCCCC3C(=O)O; OC
    (=O)[C@@H]1CCCCCN1C(=O)c2ncnc3[nH]ccc23;
    OC(=O)[CH]1CCCCCN1C(=O)c2ncnc3[nH]ccc23
    ; c1c[nH]c2c1c(ncn2)C(=O)N3CCCCC[C@H]3C(
    =O)O    		 (2R)-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)azepane-2-carboxylic acid
    12991 A1AJI
    CHEMBL5441654    		 1 C14 H18 N4 O2 InChI=1S/C14H18N4O2/c1-7-
    8(2)17-12-11(7)13(16-6-15
    -12)18-14(19)10-4-5-20-9(
    10)3/h6,9-10H,4-5H2,1-3H3
    ,(H2,15,16,17,18,19)/t9-,
    10-/m0/s1;
    PQZYWGWWDMSQJB-UWVGGRQHSA-N    		 C[C@H]1OCC[C@H]1C(=O)Nc2ncnc3[nH]c(C)c(C
    )c23; Cc1c([nH]c2c1c(ncn2)NC(=O)C3CCOC3C
    )C; Cc1c([nH]c2c1c(ncn2)NC(=O)[C@@H]3CCO
    [C@@H]3C)C; CC1OCCC1C(=O)Nc1ncnc2[NH]c(C
    )c(C)c21; C[CH]1OCC[CH]1C(=O)Nc2ncnc3[nH
    ]c(C)c(C)c23    		 (2S,3S)-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methyloxolane-3-carboxamide
    12992 A1AJJ
    CHEMBL5442619    		 1 C20 H16 F N5 O3 S InChI=1S/C20H16FN5O3S/c1-
    12-6-7-15(30(28,29)26-18-
    5-3-2-4-17(18)21)9-16(12)
    20(27)24-14-8-13-10-23-25
    -19(13)22-11-14/h2-11,26H
    ,1H3,(H,24,27)(H,22,23,25
    );
    UAVUILPKGNHMHK-UHFFFAOYSA-N    		 Fc1ccccc1NS(=O)(=O)c1cc(c(C)cc1)C(=O)Nc1
    cc2cn[NH]c2nc1; Cc1ccc(cc1C(=O)Nc2cc3cn[
    nH]c3nc2)S(=O)(=O)Nc4ccccc4F; Cc1ccc(cc1
    C(=O)Nc2cnc3[nH]ncc3c2)[S](=O)(=O)Nc4ccc
    cc4F    		 5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
    12993 A1AJK
    CHEMBL5442496    		 1 C16 H18 N6 InChI=1S/C16H18N6/c1-11-2
    -6-17-14(21-11)12-4-8-22(
    9-5-12)16-13-3-7-18-15(13
    )19-10-20-16/h2-3,6-7,10,
    12H,4-5,8-9H2,1H3,(H,18,1
    9,20);
    VTUREHAHVQEMJU-UHFFFAOYSA-N    		 Cc1nc(ncc1)C1CCN(CC1)c1ncnc2[NH]ccc12; C
    c1ccnc(n1)C2CCN(CC2)c3c4cc[nH]c4ncn3; Cc
    1ccnc(n1)C2CCN(CC2)c3ncnc4[nH]ccc34    		 4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    12994 A1AJL 1 C13 H14 N4 O4 InChI=1S/C13H14N4O4/c1-21
    -13(12(19)20)3-5-17(6-13)
    11(18)9-8-2-4-14-10(8)16-
    7-15-9/h2,4,7H,3,5-6H2,1H
    3,(H,19,20)(H,14,15,16)/t
    13-/m1/s1;
    YEFYXGDSKBIWST-CYBMUJFWSA-N    		 COC1(CCN(C1)C(=O)c2c3cc[nH]c3ncn2)C(=O)O
    ; CO[C]1(CCN(C1)C(=O)c2ncnc3[nH]ccc23)C(
    O)=O; CO[C@@]1(CCN(C1)C(=O)c2c3cc[nH]c3n
    cn2)C(=O)O; COC1(CCN(C1)C(=O)c1ncnc2[NH]
    ccc21)C(=O)O; CO[C@@]1(CCN(C1)C(=O)c2ncn
    c3[nH]ccc23)C(O)=O    		 (3R)-3-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyrrolidine-3-carboxylic acid
    12995 A1AJM 3 C12 H15 F N2 O InChI=1S/C12H15FN2O/c13-1
    0-4-2-9(3-5-10)12(11(14)1
    6)6-1-7-15-8-12/h2-5,15H,
    1,6-8H2,(H2,14,16)/t12-/m
    1/s1;
    AQYHAXBZALQJNL-GFCCVEGCSA-N    		 O=C(N)C1(CCCNC1)c1ccc(F)cc1; NC(=O)[C]1(
    CCCNC1)c2ccc(F)cc2; c1cc(ccc1[C@]2(CCCNC
    2)C(=O)N)F; NC(=O)[C@@]1(CCCNC1)c2ccc(F)
    cc2; c1cc(ccc1C2(CCCNC2)C(=O)N)F    		 (3S)-3-(4-fluorophenyl)piperidine-3-carboxamide
    12996 A1AJN
    CHEMBL5606979    		 1 C11 H16 N2 InChI=1S/C11H16N2/c12-9-1
    1(6-2-3-7-11)10-5-1-4-8-1
    3-10/h1,4-5,8H,2-3,6-7,9,
    12H2;
    DQSRGJUPRBBWIV-UHFFFAOYSA-N    		 c1ccnc(c1)C2(CCCC2)CN; NCC1(CCCC1)c1cccc
    n1; NCC1(CCCC1)c2ccccn2    		 1-[1-(pyridin-2-yl)cyclopentyl]methanamine
    12997 A1AJO 1 C6 H6 N4 S InChI=1S/C6H6N4S/c7-6-8-5
    (9-10-6)4-2-1-3-11-4/h1-3
    H,(H3,7,8,9,10);
    XMLRXJVRTGHHIJ-UHFFFAOYSA-N    		 Nc1nnc([NH]1)c1cccs1; c1cc(sc1)c2[nH]c(n
    n2)N; Nc1[nH]c(nn1)c2sccc2    		 5-(thiophen-2-yl)-4H-1,2,4-triazol-3-amine
    12998 A1AJP
    CHEMBL4526856    		 1 C8 H13 N3 InChI=1S/C8H13N3/c1-11(2)
    8-5-7(6-9)3-4-10-8/h3-5H,
    6,9H2,1-2H3;
    FVBLFJODKIHJMW-UHFFFAOYSA-N    		 CN(C)c1cc(CN)ccn1; CN(C)c1cc(ccn1)CN 4-(aminomethyl)-N,N-dimethylpyridin-2-amine
    12999 A1AJQ
    CHEMBL2441621    		 1 C13 H15 N3 InChI=1S/C13H15N3/c1-2-4-
    12-11(3-1)13(5-6-15-12)16
    -9-7-14-8-10-16/h1-6,14H,
    7-10H2;
    CGSWRHKBLLDUHO-UHFFFAOYSA-N    		 C1CN(CCN1)c2ccnc3ccccc23; c1ccc2c(c1)c(c
    cn2)N3CCNCC3; c1cc(c2ccccc2n1)N1CCNCC1    		 4-(piperazin-1-yl)quinoline
    13000 A1AJR 6 C8 H10 N2 InChI=1S/C8H10N2/c1-3-7-8
    (9-5-1)4-2-6-10-7/h1,3,5,
    10H,2,4,6H2;
    OALXTMWCXNPUKJ-UHFFFAOYSA-N    		 C1CNc2cccnc2C1; c1cc2c(nc1)CCCN2; c1ccnc
    2CCCNc12    		 1,2,3,4-tetrahydro-1,5-naphthyridine
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).