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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    30601
    O4E    		 1 C10 H12 Br N O S InChI=1S/C10H12BrNOS/c1-1
    2(5-6-14)10(13)8-3-2-4-9(
    11)7-8/h2-4,7,14H,5-6H2,1
    H3;
    FMAHQXRMOYCSAU-UHFFFAOYSA-N    		 CN(CCS)C(=O)c1cccc(c1)Br; CN(CCS)C(=O)c1
    cccc(Br)c1    		 3-bromanyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
    30602
    O4F    		 1 C16 H20 N4 O InChI=1S/C16H20N4O/c1-12-
    10-18-7-2-14(12)20-8-3-13
    (4-9-20)15(21)19-16(11-17
    )5-6-16/h2,7,10,13H,3-6,8
    -9H2,1H3,(H,19,21);
    VADYKWPOUVEKIU-UHFFFAOYSA-N    		 N#CC1(CC1)NC(=O)C1CCN(CC1)c1ccncc1C; Cc1
    cnccc1N2CCC(CC2)C(=O)NC3(CC3)C#N    		 N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide
    30603
    O4G
    CHEMBL1393363
    ZINC000000754049    		 2 C20 H16 N2 O5 InChI=1S/C20H16N2O5/c23-1
    9(13-6-7-16-18(11-13)27-1
    0-9-26-16)21-14-3-1-4-15(
    12-14)22-20(24)17-5-2-8-2
    5-17/h1-8,11-12H,9-10H2,(
    H,21,23)(H,22,24);
    QWGFUNDUGLPNFS-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2ccco2)NC(=O)c3ccc4c(c
    3)OCCO4; O=C(Nc1cccc(NC(=O)c2ccc3OCCOc3c
    2)c1)c4occc4; C(Nc1cc(ccc1)NC(c3ccc2OCCO
    c2c3)=O)(c4ccco4)=O    		 N-{3-[(furan-2-carbonyl)amino]phenyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
    30604
    O4I    		 2 C18 H24 Cl2 N2 O3 InChI=1S/C18H24Cl2N2O3/c1
    -18(2,25-15-5-3-14(20)4-6
    -15)17(24)22-9-7-13(8-10-
    22)12-21-16(23)11-19/h3-6
    ,13H,7-12H2,1-2H3,(H,21,2
    3);
    TYZFHNCWUHVJGN-UHFFFAOYSA-N    		 CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=
    O)CCl; CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)O
    c2ccc(cc2)Cl    		 2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide
    30605
    O4L    		 1 C17 H16 N4 O3 InChI=1S/C17H16N4O3/c1-9-
    8-14(11(3)22)10(2)21(9)20
    -17(24)15-12-6-4-5-7-13(1
    2)16(23)19-18-15/h4-8H,1-
    3H3,(H,19,23)(H,20,24);
    ZRVUXGAJUNHVRN-UHFFFAOYSA-N    		 Cc1cc(c(n1NC(=O)C2=NNC(=O)c3c2cccc3)C)C(
    =O)C; CC(=O)c1cc(C)n(NC(=O)C2=NNC(=O)c3c
    cccc32)c1C; CC(=O)c1cc(C)n(NC(=O)C2=NNC(
    =O)c3ccccc23)c1C    		 N-(3-acetyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
    30606
    O4M    		 0 H8 Mn O4 InChI=1/Mn.4H2O/h;4*1H2/q
    +2;;;;/rH8MnO4/c2-1(3,4)5
    /h2-5H2/q+2;
    CSPLVMZJCALKHX-ZNOKARSDAZ    		 O|[Mn++](|O)(|O)|O; [OH2][Mn+2]([OH2])([
    OH2])[OH2]    		 MANGANESE TETRAHYDRATE ION
    30607
    O4N
    ZINC000098209253    		 4 C31 H34 N2 O6 InChI=1S/C31H34N2O6/c1-4-
    8-26(21-11-14-24(37-3)15-
    12-21)32-30(34)25-10-7-6-
    9-22(25)18-33(17-5-2)19-2
    3-13-16-27-29(39-20-38-27
    )28(23)31(35)36/h5-7,9-16
    ,26H,2,4,8,17-20H2,1,3H3,
    (H,32,34)(H,35,36)/t26-/m
    0/s1;
    BMRIMVDVHSTXPF-SANMLTNESA-N    		 CCC[CH](NC(=O)c1ccccc1CN(CC=C)Cc2ccc3OCO
    c3c2C(O)=O)c4ccc(OC)cc4; CCC[C@@H](c1ccc
    (cc1)OC)NC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c
    3C(=O)O)OCO4; CCCC(c1ccc(cc1)OC)NC(=O)c2
    ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4; CC
    C[C@H](NC(=O)c1ccccc1CN(CC=C)Cc2ccc3OCOc
    3c2C(O)=O)c4ccc(OC)cc4; O=C(NC(c1ccc(OC)
    cc1)CCC)c2ccccc2CN(C/C=C)Cc3ccc4OCOc4c3C
    (=O)O    		 5-[[[2-[[(1S)-1-(4-METHOXYPHENYL)BUTYL]CARBAMOYL]PHENYL]METHYL-PROP-2-ENYL-AMINO]METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
    30608
    O4O    		 1 C22 H26 N2 O5 InChI=1S/C22H26N2O5/c1-13
    -15(21(27)19-17(25)4-3-5-
    18(19)26)6-7-16-20(13)24(
    22(28)23(16)2)12-14-8-10-
    29-11-9-14/h6-7,14,25H,3-
    5,8-12H2,1-2H3;
    ZOSHTHBGGSWZFP-UHFFFAOYSA-N    		 CN1C(=O)N(CC2CCOCC2)c3c(C)c(ccc13)C(=O)C
    4=C(O)CCCC4=O; Cc1c(ccc2c1N(C(=O)N2C)CC3
    CCOCC3)C(=O)C4=C(CCCC4=O)O    		 1,4-dimethyl-3-(oxan-4-ylmethyl)-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one
    30609
    O4P
    ZINC000015835555    		 2 C23 H22 N2 O3 S InChI=1S/C23H22N2O3S/c1-2
    5(22(26)15-28-20-11-6-5-1
    0-19(20)27-2)23(21-12-7-1
    3-29-21)17-14-24-18-9-4-3
    -8-16(17)18/h3-14,23-24H,
    15H2,1-2H3/t23-/m1/s1;
    UMXDHOYRZISANE-HSZRJFAPSA-N    		 COc1ccccc1OCC(=O)N(C)[CH](c2sccc2)c3c[nH
    ]c4ccccc34; COc1ccccc1OCC(=O)N(C)[C@@H](
    c2sccc2)c3c[nH]c4ccccc34; c1(cnc2ccccc12
    )C(N(C)C(COc3ccccc3OC)=O)c4cccs4; CN(C(c
    1cccs1)c2c[nH]c3c2cccc3)C(=O)COc4ccccc4O
    C; CN([C@@H](c1cccs1)c2c[nH]c3c2cccc3)C(
    =O)COc4ccccc4OC    		 N-[(R)-(1H-indol-3-yl)(thiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide
    30610
    O4Q    		 0 C5 H7 Cl O2 InChI=1S/C5H7ClO2/c1-4(3-
    6)2-5(7)8/h3H,2H2,1H3,(H,
    7,8)/b4-3+;
    YPLVUIMDZKTOMU-ONEGZZNKSA-N    		 C/C(=C\Cl)/CC(=O)O; CC(CC(O)=O)=CCl; CC(
    /CC(O)=O)=C\Cl; CC(=CCl)CC(=O)O    		 (~{E})-4-chloranyl-3-methyl-but-3-enal
    30611
    O4R    		 1 C20 H27 Cl N2 O3 InChI=1S/C20H27ClN2O3/c21
    -14-18(24)22-15-16-8-12-2
    3(13-9-16)19(25)20(10-4-5
    -11-20)26-17-6-2-1-3-7-17
    /h1-3,6-7,16H,4-5,8-15H2,
    (H,22,24);
    NZWJTMJACDAPAL-UHFFFAOYSA-N    		 ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Oc3ccc
    cc3; c1ccc(cc1)OC2(CCCC2)C(=O)N3CCC(CC3)
    CNC(=O)CCl    		 2-chloranyl-~{N}-[[1-(1-phenoxycyclopentyl)carbonylpiperidin-4-yl]methyl]ethanamide
    30612
    O4S
    ZINC000008610804    		 2 C28 H34 N4 O3 InChI=1S/C28H34N4O3/c1-2-
    20-8-10-21(11-9-20)18-29-
    26(33)19-32-25-17-22(27(3
    4)30-14-5-6-15-30)12-13-2
    3(25)31-16-4-3-7-24(31)28
    (32)35/h8-13,17,24H,2-7,1
    4-16,18-19H2,1H3,(H,29,33
    )/t24-/m1/s1;
    HPKMORZWWWMLAR-XMMPIXPASA-N    		 CCc1ccc(CNC(=O)CN2C(=O)[C@H]3CCCCN3c4ccc
    (cc24)C(=O)N5CCCC5)cc1; C2(N(c1cc(ccc1N3
    CCCCC23)C(N4CCCC4)=O)CC(NCc5ccc(CC)cc5)=
    O)=O; CCc1ccc(cc1)CNC(=O)CN2c3cc(ccc3N4C
    CCC[C@@H]4C2=O)C(=O)N5CCCC5; CCc1ccc(CNC
    (=O)CN2C(=O)[CH]3CCCCN3c4ccc(cc24)C(=O)N
    5CCCC5)cc1; CCc1ccc(cc1)CNC(=O)CN2c3cc(c
    cc3N4CCCCC4C2=O)C(=O)N5CCCC5    		 N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide
    30613
    O4T
    CHEMBL4632486    		 3 C18 H20 Cl N3 O3 S InChI=1S/C18H20ClN3O3S/c1
    -11(21-26(4,24)25)12-7-14
    (10-20-9-12)22-17(23)15-6
    -5-13(19)8-16(15)18(22,2)
    3/h5-11,21H,1-4H3/t11-/m1
    /s1;
    LXULFFHUCXHBBS-LLVKDONJSA-N    		 C[C@H](c1cc(cnc1)N2C(=O)c3ccc(cc3C2(C)C)
    Cl)NS(=O)(=O)C; C[C@@H](N[S](C)(=O)=O)c1
    cncc(c1)N2C(=O)c3ccc(Cl)cc3C2(C)C; C[CH]
    (N[S](C)(=O)=O)c1cncc(c1)N2C(=O)c3ccc(Cl
    )cc3C2(C)C; CC(c1cc(cnc1)N2C(=O)c3ccc(cc
    3C2(C)C)Cl)NS(=O)(=O)C    		 ~{N}-[(1~{R})-1-[5-(6-chloranyl-1,1-dimethyl-3-oxidanylidene-isoindol-2-yl)pyridin-3-yl]ethyl]methanesulfonamide
    30614
    O4U    		 2 C28 H26 N6 O2 InChI=1S/C28H26N6O2/c1-29
    -27(35)21-10-13-26-24(15-
    21)31-18-34(26)22-11-8-20
    (9-12-22)17-30-28(36)25-1
    6-23(33(2)32-25)14-19-6-4
    -3-5-7-19/h3-13,15-16,18H
    ,14,17H2,1-2H3,(H,29,35)(
    H,30,36);
    OVVBAKUOCIBISQ-UHFFFAOYSA-N    		 CNC(=O)c1ccc2c(c1)ncn2c3ccc(cc3)CNC(=O)c
    4cc(n(n4)C)Cc5ccccc5; CNC(=O)c1ccc2n(cnc
    2c1)c3ccc(CNC(=O)c4cc(Cc5ccccc5)n(C)n4)c
    c3    		 ~{N}-methyl-1-[4-[[[1-methyl-5-(phenylmethyl)pyrazol-3-yl]carbonylamino]methyl]phenyl]benzimidazole-5-carboxamide
    30615
    O4V
    CHEMBL1530729
    ZINC000006817538    		 2 C17 H18 N4 O3 S InChI=1S/C17H18N4O3S/c1-3
    -24-15-7-5-4-6-14(15)21-1
    6(18)17(19-20-21)25(22,23
    )13-10-8-12(2)9-11-13/h4-
    11H,3,18H2,1-2H3;
    IDPPLGOKMUUTFP-UHFFFAOYSA-N    		 c2(c(n(c1c(cccc1)OCC)nn2)N)S(c3ccc(cc3)C
    )(=O)=O; CCOc1ccccc1n2nnc(c2N)[S](=O)(=O
    )c3ccc(C)cc3; CCOc1ccccc1n2c(c(nn2)S(=O)
    (=O)c3ccc(cc3)C)N    		 1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine
    30616
    O4W
    CHEMBL4635011    		 3 C23 H22 Cl N5 O3 InChI=1S/C23H22ClN5O3/c1-
    23(2)20-6-15(24)4-5-19(20
    )22(31)29(23)16-7-17(10-2
    5-9-16)32-18-12-28(13-18)
    21(30)14-8-26-27(3)11-14/
    h4-11,18H,12-13H2,1-3H3;
    UBYILWVEJSMRTQ-UHFFFAOYSA-N    		 CC1(c2cc(ccc2C(=O)N1c3cc(cnc3)OC4CN(C4)C
    (=O)c5cnn(c5)C)Cl)C; Cn1cc(cn1)C(=O)N2CC
    (C2)Oc3cncc(c3)N4C(=O)c5ccc(Cl)cc5C4(C)C    		 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one
    30617
    O4Y
    ZINC000000253691    		 1 C11 H10 N2 O3 InChI=1S/C11H10N2O3/c1-7(
    11(15)16)13-6-12-9-5-3-2-
    4-8(9)10(13)14/h2-7H,1H3,
    (H,15,16)/t7-/m1/s1;
    AOIOGRLXASIYJK-SSDOTTSWSA-N    		 C[C@@H](N1C=Nc2ccccc2C1=O)C(O)=O; CC(C(O
    )=O)N2C=Nc1c(cccc1)C2=O; C[CH](N1C=Nc2cc
    ccc2C1=O)C(O)=O; CC(C(=O)O)N1C=Nc2ccccc2
    C1=O; C[C@H](C(=O)O)N1C=Nc2ccccc2C1=O    		 (2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid
    30618
    O4Z    		 2 C16 H19 F N4 O3 S InChI=1S/C16H19FN4O3S/c17
    -15-4-2-1-3-12(15)11-19-9
    -10-20-16(22)21-13-5-7-14
    (8-6-13)25(18,23)24/h1-8,
    19H,9-11H2,(H2,18,23,24)(
    H2,20,21,22);
    OXGPGAGNPWFSPU-UHFFFAOYSA-N    		 c1ccc(c(c1)CNCCNC(=O)Nc2ccc(cc2)S(=O)(=O
    )N)F; N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc
    cc2F)cc1    		 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
    30619
    O50
    CHEMBL3188386
    DB12561
    ZINC000095930187    		 2 C23 H20 N6 O InChI=1S/C23H20N6O/c1-15-
    9-17(12-28-23(15)18-5-6-2
    5-16(2)10-18)11-22(30)29-
    21-4-3-19(13-27-21)20-14-
    24-7-8-26-20/h3-10,12-14H
    ,11H2,1-2H3,(H,27,29,30);
    XXYGTCZJJLTAGH-UHFFFAOYSA-N    		 Cc1cc(cnc1c2ccnc(c2)C)CC(=O)Nc3ccc(cn3)c
    4cnccn4; Cc1cc(ccn1)c2ncc(CC(=O)Nc3ccc(c
    n3)c4cnccn4)cc2C; O=C(Nc1ccc(cn1)c1cnccn
    1)Cc1cc(C)c(nc1)c1ccnc(C)c1    		 2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide
    30620
    O51
    CHEMBL4450102    		 2 C15 H20 Cl F N4 O2 InChI=1S/C15H20ClFN4O2/c1
    6-12-4-3-11(8-13(12)17)20
    -14(22)10-2-1-7-21(9-10)1
    5(23)19-6-5-18/h3-4,8,10H
    ,1-2,5-7,9,18H2,(H,19,23)
    (H,20,22)/t10-/m0/s1;
    DOOFADZXMRBBQU-JTQLQIEISA-N    		 c1cc(c(cc1NC(=O)[C@H]2CCCN(C2)C(=O)NCCN)
    F)Cl; c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)NCC
    N)F)Cl; NCCNC(=O)N1CCC[CH](C1)C(=O)Nc2cc
    c(Cl)c(F)c2; NCCNC(=O)N1CCC[C@@H](C1)C(=
    O)Nc2ccc(Cl)c(F)c2; C(CNC(N2CC(C(Nc1cc(F
    )c(Cl)cc1)=O)CCC2)=O)N    		 (3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
    30621
    O53
    ZINC000025969197    		 2 C16 H17 N3 O InChI=1S/C16H17N3O/c1-10(
    2)11-5-7-12(8-6-11)14-18-
    15-13(16(20)19-14)4-3-9-1
    7-15/h3-10,14H,1-2H3,(H,1
    7,18)(H,19,20)/t14-/m0/s1;
    UWKUUJNROWNYPA-AWEZNQCLSA-N    		 CC(C)c1ccc(cc1)C2Nc3c(cccn3)C(=O)N2; CC(
    C)c1ccc(cc1)[CH]2NC(=O)c3cccnc3N2; CC(C)
    c1ccc(cc1)[C@@H]2NC(=O)c3cccnc3N2; CC(C)
    c1ccc(cc1)[C@H]2Nc3c(cccn3)C(=O)N2    		 (2S)-2-(4-propan-2-ylphenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
    30622
    O54
    CHEMBL4086418
    ZINC000164909157    		 1 C19 H20 N4 O InChI=1S/C19H20N4O/c1-4-2
    0-19(24)23-18-10-16-15(14
    -7-8-21-13(3)9-14)6-5-12(
    2)17(16)11-22-18/h5-11H,4
    H2,1-3H3,(H2,20,22,23,24);
    ITGDBTWKMCUOIO-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3;
    CCNC(=O)Nc1cc2c(ccc(c2cn1)C)c3ccnc(c3)C    		 1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
    30623
    O55    		 2 C16 H19 Br N4 O4 S InChI=1S/C16H19BrN4O4S/c1
    7-12-2-1-11(15(22)9-12)10
    -19-7-8-20-16(23)21-13-3-
    5-14(6-4-13)26(18,24)25/h
    1-6,9,19,22H,7-8,10H2,(H2
    ,18,24,25)(H2,20,21,23);
    VTRVGGSRBCQHQF-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc
    2O)cc1; c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)B
    r)S(=O)(=O)N    		 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
    30624
    O56
    CHEMBL3220933
    ZINC000169324338    		 1 C19 H26 Cl F3 N2 O2 S2 InChI=1S/C19H26ClF3N2O2S2
    /c1-24(2)10-12-29-28-11-5
    -17(26)25-8-6-18(27,7-9-2
    5)14-3-4-16(20)15(13-14)1
    9(21,22)23/h3-4,13,27H,5-
    12H2,1-2H3;
    SSTMQKOHFHMVOP-UHFFFAOYSA-N    		 CN(C)CCSSCCC(=O)N1CCC(CC1)(c2ccc(c(c2)C(
    F)(F)F)Cl)O; CN(C)CCSSCCC(=O)N1CCC(O)(CC
    1)c2ccc(Cl)c(c2)C(F)(F)F    		 1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one
    30625
    O57
    CHEMBL5180830    		 4 C20 H15 F N2 O InChI=1S/C20H15FN2O/c21-1
    5-10-11-17-16(12-15)20(24
    )23(13-14-6-2-1-3-7-14)19
    -9-5-4-8-18(19)22-17/h1-1
    2,22H,13H2;
    KPJCQYLIQBFEHH-UHFFFAOYSA-N    		 Fc1ccc2Nc3ccccc3N(Cc4ccccc4)C(=O)c2c1; c
    1ccc(cc1)CN2c3ccccc3Nc4ccc(cc4C2=O)F; c1
    ccc(cc1)CN4C(c2cc(ccc2Nc3ccccc34)F)=O    		 10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
    30626
    O58
    ZINC000098209254    		 1 C27 H25 Cl N6 O4 InChI=1S/C27H25ClN6O4/c28
    -21-9-12-24(34-17-29-32-3
    3-34)20(16-21)8-13-25(35)
    31-23(14-18-4-2-1-3-5-18)
    27(38)30-22-10-6-19(7-11-
    22)15-26(36)37/h1-7,9-12,
    16-17,23H,8,13-15H2,(H,30
    ,38)(H,31,35)(H,36,37)/t2
    3-/m0/s1;
    WNOHYEPACJOGFG-QHCPKHFHSA-N    		 c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)CC(=O)O)NC(
    =O)CCc3cc(ccc3n4cnnn4)Cl; OC(=O)Cc1ccc(N
    C(=O)[C@H](Cc2ccccc2)NC(=O)CCc3cc(Cl)ccc
    3n4cnnn4)cc1; O=C(O)Cc1ccc(cc1)NC(=O)C(N
    C(=O)CCc2cc(Cl)ccc2n3nnnc3)Cc4ccccc4; OC
    (=O)Cc1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)CC
    c3cc(Cl)ccc3n4cnnn4)cc1; c1ccc(cc1)C[C@@
    H](C(=O)Nc2ccc(cc2)CC(=O)O)NC(=O)CCc3cc(
    ccc3n4cnnn4)Cl    		 {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid
    30627
    O59
    CHEMBL182455
    ZINC000028358893    		 1 C8 H20 N2 O6 S2 InChI=1S/C8H20N2O6S2/c9-1
    7(11,12)15-7-5-3-1-2-4-6-
    8-16-18(10,13)14/h1-8H2,(
    H2,9,11,12)(H2,10,13,14);
    IPTXSYCLIWBHBX-UHFFFAOYSA-N    		 O=S(=O)(OCCCCCCCCOS(=O)(=O)N)N; C(CCCCOS
    (=O)(=O)N)CCCOS(=O)(=O)N; N[S](=O)(=O)OC
    CCCCCCCO[S](N)(=O)=O    		 octane-1,8-diyl disulfamate;
    1,8-Octanediol disulfamate
    30628
    O5A
    CHEMBL3934548    		 2 C27 H25 F8 N O5 S InChI=1S/C27H25F8NO5S/c28
    -20-9-11-21(12-10-20)42(4
    0,41)24(13-14-36(15-24)22
    (37)16-1-3-17(4-2-16)23(3
    8)39)18-5-7-19(8-6-18)25(
    29,26(30,31)32)27(33,34)3
    5/h5-12,16-17H,1-4,13-15H
    2,(H,38,39)/t16-,17-,24-/
    m0/s1;
    AVHWMAVUUHFRKE-UAVUOLJFSA-N    		 OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C](C2)(c
    3ccc(cc3)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(
    =O)c4ccc(F)cc4; c1cc(ccc1C2(CCN(C2)C(=O)
    C3CCC(CC3)C(=O)O)S(=O)(=O)c4ccc(cc4)F)C(
    C(F)(F)F)(C(F)(F)F)F; OC(=O)[C@@H]1CC[C@
    H](CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(F)(
    C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
    ; c1cc(ccc1[C@@]2(CCN(C2)C(=O)C3CCC(CC3)
    C(=O)O)S(=O)(=O)c4ccc(cc4)F)C(C(F)(F)F)(
    C(F)(F)F)F; c1c(C(C(F)(F)F)(F)C(F)(F)F)c
    cc(c1)C3(CN(C(=O)C2CCC(CC2)C(O)=O)CC3)S(
    c4ccc(cc4)F)(=O)=O    		 trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
    30629
    O5B
    CHEMBL4445959    		 1 C29 H27 F8 N O5 S InChI=1S/C29H27F8NO5S/c30
    -20-7-9-21(10-8-20)44(42,
    43)26-13-14-38(24(39)16-1
    -3-17(4-2-16)25(40)41)23(
    26)12-5-18-15-19(6-11-22(
    18)26)27(31,28(32,33)34)2
    9(35,36)37/h6-11,15-17,23
    H,1-5,12-14H2,(H,40,41)/t
    16-,17-,23-,26-/m1/s1;
    FEJZVGPREBSBIT-NIULTJEISA-N    		 OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]
    2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S]
    (=O)(=O)c5ccc(F)cc5; OC(=O)[C@H]1CC[C@@H
    ](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc34
    )C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc
    (F)cc5; c1cc(ccc1F)S(=O)(=O)C23CCN(C2CCc
    4c3ccc(c4)C(C(F)(F)F)(C(F)(F)F)F)C(=O)C5
    CCC(CC5)C(=O)O; c1cc(ccc1F)S(=O)(=O)[C@@
    ]23CCN([C@@H]2CCc4c3ccc(c4)C(C(F)(F)F)(C
    (F)(F)F)F)C(=O)C5CCC(CC5)C(=O)O; C2CN(C(
    =O)C1CCC(CC1)C(O)=O)C3CCc5cc(C(C(F)(F)F)
    (F)C(F)(F)F)ccc5C23S(c4ccc(cc4)F)(=O)=O    		 trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
    30630
    O5C
    ZINC000005532278    		 1 C18 H14 F N O2 InChI=1S/C18H14FNO2/c1-11
    -16(12(2)21)15-5-3-4-10-2
    0(15)17(11)18(22)13-6-8-1
    4(19)9-7-13/h3-10H,1-2H3;
    NSDJNMWFQYNAQU-UHFFFAOYSA-N    		 Fc1ccc(cc1)C(=O)c1c(C)c(c2ccccn12)C(C)=O
    ; Cc1c(c2ccccn2c1C(=O)c3ccc(cc3)F)C(=O)C
    ; CC(=O)c1c(C)c(n2ccccc12)C(=O)c3ccc(F)c
    c3    		 1-[(4S)-3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one
    30631
    O5D
    CHEMBL5203563    		 1 C22 H24 Cl N5 O3 InChI=1S/C22H24ClN5O3/c1-
    13-8-18(25-11-17(13)24)19
    -10-20(27-26-19)22(29)28-
    6-7-31-12-14(28)9-15-16(2
    3)4-3-5-21(15)30-2/h3-5,8
    ,10-11,14H,6-7,9,12,24H2,
    1-2H3,(H,26,27)/t14-/m1/s
    1;
    ZAPLCZOOCDRDCZ-CQSZACIVSA-N    		 Cc1cc(ncc1N)c2cc([nH]n2)C(=O)N3CCOCC3Cc4
    c(cccc4Cl)OC; Cc1cc(ncc1N)c2cc([nH]n2)C(
    =O)N3CCOC[C@H]3Cc4c(cccc4Cl)OC; COc1cccc
    (Cl)c1C[CH]2COCCN2C(=O)c3[nH]nc(c3)c4cc(
    C)c(N)cn4; COc1cccc(Cl)c1C[C@@H]2COCCN2C
    (=O)c3[nH]nc(c3)c4cc(C)c(N)cn4; c1(nnc(c
    1)c2cc(c(cn2)N)C)C(N4CCOCC4Cc3c(cccc3OC)
    Cl)=O    		 [3-(5-amino-4-methylpyridin-2-yl)-1H-pyrazol-5-yl]{(3R)-3-[(2-chloro-6-methoxyphenyl)methyl]morpholin-4-yl}methanone
    30632
    O5E
    ZINC000621478358    		 4 C15 H14 N6 O InChI=1S/C15H14N6O/c22-14
    (17-15-18-20-21-19-15)13(
    11-7-3-1-4-8-11)16-12-9-5
    -2-6-10-12/h1-10,13,16H,(
    H2,17,18,19,20,21,22)/t13
    -/m1/s1;
    PLRZYAQVTMJESZ-CYBMUJFWSA-N    		 O=C(Nc1[nH]nnn1)[CH](Nc2ccccc2)c3ccccc3;
    c1ccc(cc1)[C@H](C(=O)Nc2[nH]nnn2)Nc3ccc
    cc3; C(C(c1ccccc1)Nc2ccccc2)(=O)Nc3nnnn3
    ; c1ccc(cc1)C(C(=O)Nc2[nH]nnn2)Nc3ccccc3
    ; O=C(Nc1[nH]nnn1)[C@H](Nc2ccccc2)c3cccc
    c3    		 (2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide
    30633
    O5F    		 2 C34 H31 N5 O2 InChI=1S/C34H31N5O2/c1-22
    (24-17-16-23-9-3-4-10-25(
    23)19-24)37-34(41)28-13-7
    -14-30-32(28)39(18-8-15-3
    1(40)35-2)33(38-30)29-21-
    36-20-26-11-5-6-12-27(26)
    29/h3-7,9-14,16-17,19-22H
    ,8,15,18H2,1-2H3,(H,35,40
    )(H,37,41)/t22-/m0/s1;
    CTPLSMAVLSTZPJ-QFIPXVFZSA-N    		 CC(c1ccc2ccccc2c1)NC(=O)c3cccc4c3n(c(n4)
    c5cncc6c5cccc6)CCCC(=O)NC; C[C@@H](c1ccc
    2ccccc2c1)NC(=O)c3cccc4c3n(c(n4)c5cncc6c
    5cccc6)CCCC(=O)NC; CNC(=O)CCCn1c(nc2cccc
    (C(=O)N[CH](C)c3ccc4ccccc4c3)c12)c5cncc6
    ccccc56; CNC(=O)CCCn1c(nc2cccc(C(=O)N[C@
    @H](C)c3ccc4ccccc4c3)c12)c5cncc6ccccc56;
    CC(NC(=O)c1cccc2nc(c3cncc4ccccc43)n(CCC
    C(=O)NC)c12)c1cc2ccccc2cc1    		 (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
    30634
    O5G    		 1 C22 H24 N4 O3 InChI=1S/C22H24N4O3/c1-15
    -7-8-23-18(11-15)19-13-20
    (25-24-19)22(27)26-9-10-2
    9-14-17(26)12-16-5-3-4-6-
    21(16)28-2/h3-8,11,13,17H
    ,9-10,12,14H2,1-2H3,(H,24
    ,25)/t17-/m1/s1;
    FTBXWZMCYGGBTG-QGZVFWFLSA-N    		 Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3
    Cc4ccccc4OC; c3(C(N2CCOCC2Cc1ccccc1OC)=O
    )cc(nn3)c4cc(ccn4)C; COc1ccccc1C[CH]2COC
    CN2C(=O)c3[nH]nc(c3)c4cc(C)ccn4; Cc1ccnc
    (c1)c2cc([nH]n2)C(=O)N3CCOCC3Cc4ccccc4OC
    ; COc1ccccc1C[C@@H]2COCCN2C(=O)c3[nH]nc(
    c3)c4cc(C)ccn4    		 {(3R)-3-[(2-methoxyphenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
    30635
    O5H    		 2 C16 H20 N4 O3 S InChI=1S/C16H20N4O3S/c17-
    24(22,23)15-8-4-7-14(11-1
    5)20-16(21)19-10-9-18-12-
    13-5-2-1-3-6-13/h1-8,11,1
    8H,9-10,12H2,(H2,17,22,23
    )(H2,19,20,21);
    OSBIIXRLYSASNI-UHFFFAOYSA-N    		 c1ccc(cc1)CNCCNC(=O)Nc2cccc(c2)S(=O)(=O)
    N; N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc
    2)c1    		 1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea
    30636
    O5I    		 2 C20 H27 Cl2 N3 O2 InChI=1S/C20H27Cl2N3O2/c2
    1-13-18(26)23-14-15-7-11-
    25(12-8-15)19(27)20(9-1-2
    -10-20)24-17-5-3-16(22)4-
    6-17/h3-6,15,24H,1-2,7-14
    H2,(H,23,26);
    NJCJNBJGRFJESB-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCCC2)C(=O)N3CCC(CC3)CNC(=O
    )CCl)Cl; ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCC
    C2)Nc3ccc(Cl)cc3    		 2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
    30637
    O5J
    CHEMBL3785696
    ZINC000006589034    		 1 C24 H20 N2 O4 InChI=1S/C24H20N2O4/c1-30
    -20-14-12-17(13-15-20)21(
    27)16-26-22(28)24(25-23(2
    6)29,18-8-4-2-5-9-18)19-1
    0-6-3-7-11-19/h2-15H,16H2
    ,1H3,(H,25,29);
    BZIXIEVSXWQXTK-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)CN2C(=O)NC(C2=O)(c3cccc
    c3)c4ccccc4; C3(C(c1ccccc1)(c2ccccc2)NC(
    N3CC(c4ccc(cc4)OC)=O)=O)=O; COc1ccc(cc1)
    C(=O)CN2C(=O)C(NC2=O)(c3ccccc3)c4ccccc4    		 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
    30638
    O5K    		 2 C16 H19 F N4 O3 S InChI=1S/C16H19FN4O3S/c17
    -13-3-1-12(2-4-13)11-19-9
    -10-20-16(22)21-14-5-7-15
    (8-6-14)25(18,23)24/h1-8,
    19H,9-11H2,(H2,18,23,24)(
    H2,20,21,22);
    SFIBCLIKHLLFJP-UHFFFAOYSA-N    		 c1cc(ccc1CNCCNC(=O)Nc2ccc(cc2)S(=O)(=O)N
    )F; N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(F
    )cc2)cc1    		 1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
    30639
    O5L    		 2 C22 H18 F3 N3 O3 S InChI=1S/C22H18F3N3O3S/c2
    3-22(24,25)18-11-13(1-10-
    19(18)32-17-8-6-16(26)7-9
    -17)12-31-28-21(30)15-4-2
    -14(3-5-15)20(27)29/h1-11
    H,12,26H2,(H2,27,29)(H,28
    ,30);
    GMAGLFSPJHGYAV-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N)C(=O)NOCc2ccc(c(c2)C(F)(
    F)F)Sc3ccc(cc3)N; NC(=O)c1ccc(cc1)C(=O)N
    OCc2ccc(Sc3ccc(N)cc3)c(c2)C(F)(F)F    		 N1-[[4-(4-aminophenyl)sulfanyl-3-(trifluoromethyl)phenyl]methoxy]benzene-1,4-dicarboxamide
    30640
    O5M    		 1 C21 H21 F N4 O2 InChI=1S/C21H21FN4O2/c1-1
    4-6-7-23-18(10-14)19-12-2
    0(25-24-19)21(27)26-8-9-2
    8-13-16(26)11-15-4-2-3-5-
    17(15)22/h2-7,10,12,16H,8
    -9,11,13H2,1H3,(H,24,25)/
    t16-/m1/s1;
    GIGPNWNDFAGHSA-MRXNPFEDSA-N    		 c3(C(N2CCOCC2Cc1c(cccc1)F)=O)cc(nn3)c4cc
    (ccn4)C; Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3C
    COCC3Cc4ccccc4F; Cc1ccnc(c1)c2cc([nH]n2)
    C(=O)N3CCOC[C@H]3Cc4ccccc4F; Cc1ccnc(c1)
    c2cc([nH]n2)C(=O)N3CCOC[CH]3Cc4ccccc4F    		 {(3R)-3-[(2-fluorophenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
    30641
    O5N    		 2 C16 H19 F N4 O3 S InChI=1S/C16H19FN4O3S/c17
    -15-7-2-1-4-12(15)11-19-8
    -9-20-16(22)21-13-5-3-6-1
    4(10-13)25(18,23)24/h1-7,
    10,19H,8-9,11H2,(H2,18,23
    ,24)(H2,20,21,22);
    YRJULALGRMXJEX-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2F)
    c1; c1ccc(c(c1)CNCCNC(=O)Nc2cccc(c2)S(=O
    )(=O)N)F    		 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
    30642
    O5O    		 1 C34 H32 F3 N5 O2 InChI=1S/C34H32F3N5O2/c1-
    3-7-28(20-12-14-23(15-13-
    20)34(35,36)37)41-33(44)2
    6-10-6-11-29-30(26)42(24-
    16-22(17-24)32(43)38-2)31
    (40-29)27-19-39-18-21-8-4
    -5-9-25(21)27/h4-6,8-15,1
    8-19,22,24,28H,3,7,16-17H
    2,1-2H3,(H,38,43)(H,41,44
    )/t22-,24+,28-/m0/s1;
    FOWCQWSLGBHNCT-SAYMBASOSA-N    		 CCC[CH](NC(=O)c1cccc2nc(n([CH]3C[CH](C3)
    C(=O)NC)c12)c4cncc5ccccc45)c6ccc(cc6)C(F
    )(F)F; CCC[C@H](NC(=O)c1cccc2nc(n([C@H]3
    C[C@H](C3)C(=O)NC)c12)c4cncc5ccccc45)c6c
    cc(cc6)C(F)(F)F; CCCC(c1ccc(cc1)C(F)(F)F
    )NC(=O)c2cccc3c2n(c(n3)c4cncc5c4cccc5)C6
    CC(C6)C(=O)NC; FC(F)(F)c1ccc(cc1)C(CCC)N
    C(=O)c1cccc2nc(c3cncc4ccccc43)n(c12)C1CC
    (C1)C(=O)NC; CCC[C@@H](c1ccc(cc1)C(F)(F)
    F)NC(=O)c2cccc3c2n(c(n3)c4cncc5c4cccc5)C
    6CC(C6)C(=O)NC    		 (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide
    30643
    O5P
    CHEMBL5208865    		 1 C21 H22 N4 O2 InChI=1S/C21H22N4O2/c1-15
    -7-8-22-18(11-15)19-13-20
    (24-23-19)21(26)25-9-10-2
    7-14-17(25)12-16-5-3-2-4-
    6-16/h2-8,11,13,17H,9-10,
    12,14H2,1H3,(H,23,24)/t17
    -/m1/s1;
    MZWBXVWTKIKBTJ-QGZVFWFLSA-N    		 Cc1ccnc(c1)c2cc(n[nH]2)C(=O)N3CCOCC3Cc4c
    cccc4; Cc1ccnc(c1)c2[nH]nc(c2)C(=O)N3CCO
    C[C@H]3Cc4ccccc4; c4(cc(c3cc(C(N2CCOCC2C
    c1ccccc1)=O)nn3)ncc4)C; Cc1ccnc(c1)c2[nH
    ]nc(c2)C(=O)N3CCOC[CH]3Cc4ccccc4; Cc1ccn
    c(c1)c2cc(n[nH]2)C(=O)N3CCOC[C@H]3Cc4ccc
    cc4    		 [(3R)-3-benzylmorpholin-4-yl][5-(4-methylpyridin-2-yl)-1H-pyrazol-3-yl]methanone
    30644
    O5R    		 1 C26 H48 O14 InChI=1S/C26H48O14/c1-4-5
    -6-7-8-9-10-35-26-23(40-2
    5-21(34)19(32)17(30)14(11
    -27)38-25)22(16(29)13(3)3
    7-26)39-24-20(33)18(31)15
    (28)12(2)36-24/h12-34H,4-
    11H2,1-3H3/t12-,13+,14-,1
    5-,16-,17+,18+,19+,20+,21
    -,22-,23+,24-,25-,26-/m1/
    s1;
    OIDIMGBVRRENOK-VJYSWUEHSA-N    		 CCCCCCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H
    ](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H
    ]2O)[C@@H]1O[C@H]3O[C@H](CO)[C@H](O)[C@H
    ](O)[C@H]3O; CCCCCCCCOC1C(C(C(C(O1)C)O)O
    C2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)O)
    O)O; CCCCCCCCO[CH]1O[CH](C)[CH](O)[CH](O
    [CH]2O[CH](C)[CH](O)[CH](O)[CH]2O)[CH]1O
    [CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O; CCCC
    CCCCO[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1
    )C)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2
    )C)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H
    ](O3)CO)O)O)O    		 (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-methyl-6-octoxy-3-oxidanyl-oxan-4-yl]oxy-6-methyl-oxane-3,4,5-triol
    30645
    O5S    		 3 C31 H35 Cl N4 O4 InChI=1S/C31H35ClN4O4/c1-
    4-27(38)35-15-22(16-35)33
    -26(37)17-36-29-18(2)12-2
    1(32)13-24(29)28(30(36)19
    -8-9-19)31(39)34-11-10-23
    -20(14-34)6-5-7-25(23)40-
    3/h5-7,12-13,19,22H,4,8-1
    1,14-17H2,1-3H3,(H,33,37);
    DLHKDPGFCFXJMF-UHFFFAOYSA-N    		 CCC(N6CC(NC(=O)Cn1c5c(c(c1C2CC2)C(N4CCc3
    c(OC)cccc3C4)=O)cc(Cl)cc5C)C6)=O; CCC(=O
    )N1CC(C1)NC(=O)Cn2c3c(cc(cc3c(c2C4CC4)C(
    =O)N5CCc6c(cccc6OC)C5)Cl)C; CCC(=O)N1CC(
    C1)NC(=O)Cn2c(C3CC3)c(C(=O)N4CCc5c(C4)cc
    cc5OC)c6cc(Cl)cc(C)c26    		 2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
    30646
    O5T    		 2 C16 H19 Br N4 O4 S InChI=1S/C16H19BrN4O4S/c1
    7-12-5-4-11(15(22)8-12)10
    -19-6-7-20-16(23)21-13-2-
    1-3-14(9-13)26(18,24)25/h
    1-5,8-9,19,22H,6-7,10H2,(
    H2,18,24,25)(H2,20,21,23);
    ULOQNGFDQUGKSY-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)N)NC(=O)NCCNCc2ccc(c
    c2O)Br; N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2
    ccc(Br)cc2O)c1    		 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea
    30647
    O5U
    ZINC000098209255    		 4 C28 H34 N2 O7 InChI=1S/C28H34N2O7/c29-1
    3-5-1-2-8-24(31)30-22-15-
    17-6-3-4-7-20(17)21(22)14
    -18-9-11-23-27(26(18)28(3
    4)35)36-16-19(37-23)10-12
    -25(32)33/h3-4,6-7,9,11,1
    9,21-22H,1-2,5,8,10,12-16
    ,29H2,(H,30,31)(H,32,33)(
    H,34,35)/t19-,21-,22+/m1/
    s1;
    JSZOFYHIMWWVMH-FCEUIQTBSA-N    		 O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CC4c3ccc
    cc3CC4NC(=O)CCCCCN; c1ccc2c(c1)CC(C2Cc3c
    cc4c(c3C(=O)O)OCC(O4)CCC(=O)O)NC(=O)CCCC
    CN; NCCCCCC(=O)N[CH]1Cc2ccccc2[CH]1Cc3cc
    c4O[CH](CCC(O)=O)COc4c3C(O)=O; NCCCCCC(=
    O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4O[C@H](CC
    C(O)=O)COc4c3C(O)=O; c1ccc2c(c1)C[C@@H](
    [C@@H]2Cc3ccc4c(c3C(=O)O)OC[C@H](O4)CCC(
    =O)O)NC(=O)CCCCCN    		 (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    30648
    O5V    		 4 C25 H26 Br N3 O4 InChI=1S/C25H26BrN3O4/c1-
    2-24(31)29-14-20(15-29)27
    -23(30)16-33-22-9-8-19(26
    )12-21(22)25(32)28-11-10-
    18(13-28)17-6-4-3-5-7-17/
    h3-10,12,20H,2,11,13-16H2
    ,1H3,(H,27,30);
    BREYPSKQQKWWJF-UHFFFAOYSA-N    		 CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2C(=O)N3C
    C=C(C3)c4ccccc4)Br; CCC(=O)N1CC(C1)NC(=O
    )COc2ccc(Br)cc2C(=O)N3CC=C(C3)c4ccccc4;
    CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(N4C
    C=C(c3ccccc3)C4)=O    		 2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide
    30649
    O5W    		 1 C21 H28 N7 O13 P2 InChI=1S/C21H27N7O13P2/c1
    -10-5-27(21(31)25-20(10)3
    0)15-3-11(29)13(39-15)6-3
    8-43(35,36)41-12-4-16(40-
    14(12)7-37-42(32,33)34)28
    -9-23-17-18(22)26(2)8-24-
    19(17)28/h5,8-9,11-16,22,
    29H,3-4,6-7H2,1-2H3,(H2,2
    5,30,31,32,33,34)/q-2/p+1
    /t11-,12-,13+,14+,15+,16+
    /m0/s1;
    AESRSXSUEFZXFW-KPRKPIBOSA-O    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[P-](=O)(=
    O)OC3CC(OC3CO[P-](=O)(=O)O)n4cnc5c4nc[n+
    ](c5N)C)O; CC1=CN([C@H]2C[C@H](O)[C@@H](
    CO[P-](=O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO[
    P-](O)(=O)=O)n4cnc5c(N)[n+](C)cnc45)O2)C
    (=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@
    H]([C@H](O2)CO[P-](=O)(=O)O[C@H]3C[C@@H]
    (O[C@@H]3CO[P-](=O)(=O)O)n4cnc5c4nc[n+](
    c5N)C)O; CC1=CN([CH]2C[CH](O)[CH](CO[P-]
    (=O)(=O)O[CH]3C[CH](O[CH]3CO[P-](O)(=O)=
    O)n4cnc5c(N)[n+](C)cnc45)O2)C(=O)NC1=O    		 [(3~{S},5~{R})-5-(6-azanyl-1-methyl-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate;
    [(1~{R},3~{R})-1-(6-azanyl-1-methyl-purin-9-yl)-1-oxidanyl-5-phosphonooxy-pentan-3-yl] [(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate
    30650
    O5X
    CHEMBL5175065    		 4 C12 H17 N3 InChI=1S/C12H17N3/c1-10-8
    -11(14-12(13)9-10)6-4-5-7
    -15(2)3/h8-9H,5,7H2,1-3H3
    ,(H2,13,14);
    SWAXYJVGMJZMLB-UHFFFAOYSA-N    		 CN(C)CCC#Cc1cc(C)cc(N)n1; Cc1cc(nc(c1)N)
    C#CCCN(C)C; Cc1cc(C#CCCN(C)C)nc(N)c1    		 6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine
    30651
    O5Y    		 2 C27 H29 Br N4 O4 InChI=1S/C27H29BrN4O4/c1-
    3-26(34)32-13-19(14-32)29
    -25(33)16-31-15-22(21-11-
    18(28)7-8-23(21)31)27(35)
    30-10-9-20-17(12-30)5-4-6
    -24(20)36-2/h4-8,11,15,19
    H,3,9-10,12-14,16H2,1-2H3
    ,(H,29,33);
    ZVWBSEHSMCJHSP-UHFFFAOYSA-N    		 CCC(N5CC(NC(=O)Cn3cc(C(=O)N1Cc2c(CC1)c(c
    cc2)OC)c4cc(Br)ccc34)C5)=O; CCC(=O)N1CC(
    C1)NC(=O)Cn2cc(c3c2ccc(c3)Br)C(=O)N4CCc5
    c(cccc5OC)C4; CCC(=O)N1CC(C1)NC(=O)Cn2cc
    (C(=O)N3CCc4c(C3)cccc4OC)c5cc(Br)ccc25    		 2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
    30652
    O5Z    		 1 C19 H22 Br N3 O3 InChI=1S/C19H22BrN3O3/c20
    -17-9-8-14(26-17)12-22-18
    (24)16-7-4-10-23(16)19(25
    )15(21)11-13-5-2-1-3-6-13
    /h1-3,5-6,8-9,15-16H,4,7,
    10-12,21H2,(H,22,24)/t15-
    ,16+/m1/s1;
    BLTHEFKWZUYOME-CVEARBPZSA-N    		 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NC
    c3oc(Br)cc3; c1ccc(cc1)CC(C(=O)N2CCCC2C(
    =O)NCc3ccc(o3)Br)N; N[CH](Cc1ccccc1)C(=O
    )N2CCC[CH]2C(=O)NCc3oc(Br)cc3; c1ccc(cc1
    )C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(o3)
    Br)N    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
    30653
    O60
    CHEMBL171476    		 1 C10 H24 N2 O6 S2 InChI=1S/C10H24N2O6S2/c11
    -19(13,14)17-9-7-5-3-1-2-
    4-6-8-10-18-20(12,15)16/h
    1-10H2,(H2,11,13,14)(H2,1
    2,15,16);
    XPDWKENHTJHZSC-UHFFFAOYSA-N    		 N[S](=O)(=O)OCCCCCCCCCCO[S](N)(=O)=O; O=
    S(=O)(OCCCCCCCCCCOS(=O)(=O)N)N; C(CCCCCO
    S(=O)(=O)N)CCCCOS(=O)(=O)N    		 decane-1,10-diyl disulfamate;
    1,10-decanediol disulfamate
    30654
    O61
    ZINC000098209256    		 1 C27 H24 Cl N7 O3 S InChI=1S/C27H24ClN7O3S/c2
    8-20-7-9-23(35-16-30-33-3
    4-35)18(13-20)10-11-29-27
    (38)22(12-17-4-2-1-3-5-17
    )32-26(37)19-6-8-21-24(14
    -19)39-15-25(36)31-21/h1-
    9,13-14,16,22H,10-12,15H2
    ,(H,29,38)(H,31,36)(H,32,
    37)/t22-/m0/s1;
    IAXDWTLDVZYTHX-QFIPXVFZSA-N    		 c1ccc(cc1)C[C@@H](C(=O)NCCc2cc(ccc2n3cnn
    n3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5; Clc1cc
    c(n2cnnn2)c(CCNC(=O)[CH](Cc3ccccc3)NC(=O
    )c4ccc5NC(=O)CSc5c4)c1; Clc1ccc(n2cnnn2)
    c(CCNC(=O)[C@H](Cc3ccccc3)NC(=O)c4ccc5NC
    (=O)CSc5c4)c1; Clc2cc(c(n1nnnc1)cc2)CCNC
    (=O)C(NC(=O)c4ccc3c(SCC(=O)N3)c4)Cc5cccc
    c5; c1ccc(cc1)CC(C(=O)NCCc2cc(ccc2n3cnnn
    3)Cl)NC(=O)c4ccc5c(c4)SCC(=O)N5    		 N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxamide
    30655
    O62
    CHEMBL476302
    ZINC000039122511    		 1 C30 H23 Cl2 N O4 InChI=1S/C30H23Cl2NO4/c1-
    17(2)29-24(28(33-37-29)27
    -25(31)7-4-8-26(27)32)16-
    36-21-12-9-18(10-13-21)19
    -11-14-22-20(15-19)5-3-6-
    23(22)30(34)35/h3-15,17H,
    16H2,1-2H3,(H,34,35);
    TUOXXRMLFZBSTB-UHFFFAOYSA-N    		 O=C(O)c2cccc1cc(ccc12)c5ccc(OCc4c(onc4c3
    c(Cl)cccc3Cl)C(C)C)cc5; CC(C)c1c(c(no1)c
    2c(cccc2Cl)Cl)COc3ccc(cc3)c4ccc5c(c4)ccc
    c5C(=O)O; CC(C)c1onc(c1COc2ccc(cc2)c3ccc
    4c(cccc4C(O)=O)c3)c5c(Cl)cccc5Cl    		 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid
    30656
    O64
    ZINC000058639000    		 2 C12 H11 Cl F3 N O2 InChI=1S/C12H11ClF3NO2/c1
    -2-7(6-18)17-11(19)8-4-3-
    5-9(10(8)13)12(14,15)16/h
    3-7H,2H2,1H3,(H,17,19)/t7
    -/m0/s1;
    NPWUKONGKBALPD-ZETCQYMHSA-N    		 CCC(C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F; CC[C
    @H](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O; FC(F
    )(F)c1cccc(C(=O)NC(C=O)CC)c1Cl; CC[CH](N
    C(=O)c1cccc(c1Cl)C(F)(F)F)C=O; CC[C@@H](
    C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F    		 2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide
    30657
    O65
    ZINC000068591213    		 0 C10 H12 O4 InChI=1S/C10H12O4/c1-6-8(
    4-11)2-7(10(13)14)3-9(6)5
    -12/h2-3,11-12H,4-5H2,1H3
    ,(H,13,14);
    TUVLEKCXFRQTBI-UHFFFAOYSA-N    		 Cc1c(CO)cc(cc1CO)C(O)=O; Cc1c(cc(cc1CO)C
    (=O)O)CO    		 3,5-bis(hydroxymethyl)-4-methyl-benzaldehyde
    30658
    O66    		 1 C6 H8 N2 O3 InChI=1S/C6H8N2O3/c9-5(10
    )2-1-4-6(11)8-3-7-4/h3-4H
    ,1-2H2,(H,9,10)(H,7,8,11)
    /t4-/m1/s1;
    HEXMLHKQVUFYME-SCSAIBSYSA-N    		 OC(=O)CC[CH]1N=CNC1=O; C1=NC(C(=O)N1)CCC
    (=O)O; C1=N[C@@H](C(=O)N1)CCC(=O)O; OC(=
    O)CC[C@H]1N=CNC1=O    		 3-[(4~{R})-5-oxidanylidene-1,4-dihydroimidazol-4-yl]propanoic acid;
    Imidazol-4-one-5-propionic acid
    30659
    O67    		 2 C19 H21 Br N4 O5 InChI=1S/C19H21BrN4O5/c1-
    3-18(26)24-8-13(9-24)21-1
    7(25)10-28-15-5-4-12(20)7
    -14(15)22-19(27)16-6-11(2
    )23-29-16/h4-7,13H,3,8-10
    H2,1-2H3,(H,21,25)(H,22,2
    7);
    NYUIRHGUWQWWSY-UHFFFAOYSA-N    		 CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2NC(=O
    )c3onc(C)c3; CCC(=O)N1CC(C1)NC(COc2ccc(B
    r)cc2NC(=O)c3cc(C)no3)=O; CCC(=O)N1CC(C1
    )NC(=O)COc2ccc(cc2NC(=O)c3cc(no3)C)Br    		 N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
    30660
    O68    		 1 C10 H12 F N O S InChI=1S/C10H12FNOS/c1-12
    (6-7-14)10(13)8-2-4-9(11)
    5-3-8/h2-5,14H,6-7H2,1H3;
    PZXKCJSSRWHWDL-UHFFFAOYSA-N    		 CN(CCS)C(=O)c1ccc(cc1)F; CN(CCS)C(=O)c1c
    cc(F)cc1    		 4-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
    30661
    O69    		 3 C35 H31 N5 O2 InChI=1S/C35H31N5O2/c1-21
    (23-15-14-22-8-3-4-9-24(2
    2)16-23)38-35(42)29-12-7-
    13-31-32(29)40(27-17-26(1
    8-27)34(41)36-2)33(39-31)
    30-20-37-19-25-10-5-6-11-
    28(25)30/h3-16,19-21,26-2
    7H,17-18H2,1-2H3,(H,36,41
    )(H,38,42)/t21-,26-,27+/m
    0/s1;
    YXZCMQAWBHCPMS-NJTBCWBZSA-N    		 CNC(=O)[C@@H]1C[C@@H](C1)n2c(nc3cccc(C(=
    O)N[C@@H](C)c4ccc5ccccc5c4)c23)c6cncc7cc
    ccc67; CC(c1ccc2ccccc2c1)NC(=O)c3cccc4c3
    n(c(n4)c5cncc6c5cccc6)C7CC(C7)C(=O)NC; C
    [C@@H](c1ccc2ccccc2c1)NC(=O)c3cccc4c3n(c
    (n4)c5cncc6c5cccc6)C7CC(C7)C(=O)NC; CNC(
    =O)[CH]1C[CH](C1)n2c(nc3cccc(C(=O)N[CH](
    C)c4ccc5ccccc5c4)c23)c6cncc7ccccc67; CNC
    (=O)C1CC(C1)n1c2c(cccc2nc1c1cncc2ccccc21
    )C(=O)NC(C)c1cc2ccccc2cc1    		 (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide
    30662
    O6A
    CHEMBL4576240    		 1 C19 H24 N4 O4 S InChI=1S/C19H24N4O4S/c20-
    12-13-1-5-16(6-2-13)28(25
    ,26)23-9-7-15(8-10-23)21-
    19(24)17-11-18(27-22-17)1
    4-3-4-14/h1-2,5-6,11,14-1
    5H,3-4,7-10,12,20H2,(H,21
    ,24);
    VYWACYQGNDEUMV-UHFFFAOYSA-N    		 NCc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)NC(=O)c
    3cc(on3)C4CC4; c1cc(ccc1CN)S(=O)(=O)N2CC
    C(CC2)NC(=O)c3cc(on3)C4CC4; C2(CCN(S(c1c
    cc(CN)cc1)(=O)=O)CC2)NC(=O)c3cc(on3)C4CC
    4    		 N-(1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
    30663
    O6C
    ZINC000618008087    		 3 C22 H34 Cl N3 O3 S2 InChI=1S/C22H34ClN3O3S2/c
    1-22(2,29-19-7-5-18(23)6-
    8-19)21(28)26-12-9-17(10-
    13-26)20(27)24-11-15-30-3
    1-16-14-25(3)4/h5-8,17H,9
    -16H2,1-4H3,(H,24,27);
    AHTLZLMZYZBDHQ-UHFFFAOYSA-N    		 CC(C)(C(=O)N1CCC(CC1)C(=O)NCCSSCCN(C)C)O
    c2ccc(cc2)Cl; CN(C)CCSSCCNC(=O)C1CCN(CC1
    )C(=O)C(C)(C)Oc2ccc(Cl)cc2    		 1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
    30664
    O6D
    CHEMBL5288469    		 1 C28 H27 N3 O4 InChI=1S/C28H27N3O4/c1-18
    -14-15-20(17-23(18)29)24-
    16-19(2)30-27(31-24)35-25
    (26(32)33)28(34-3,21-10-6
    -4-7-11-21)22-12-8-5-9-13
    -22/h4-17,25H,29H2,1-3H3,
    (H,32,33)/t25-/m1/s1;
    GDPBXJYDHBGQBK-RUZDIDTESA-N    		 c1(N)c(ccc(c1)c2cc(C)nc(n2)OC(C(O)=O)C(O
    C)(c3ccccc3)c4ccccc4)C; Cc1ccc(cc1N)c2cc
    (nc(n2)O[C@H](C(=O)O)C(c3ccccc3)(c4ccccc
    4)OC)C; Cc1ccc(cc1N)c2cc(nc(n2)OC(C(=O)O
    )C(c3ccccc3)(c4ccccc4)OC)C; COC([CH](Oc1
    nc(C)cc(n1)c2ccc(C)c(N)c2)C(O)=O)(c3cccc
    c3)c4ccccc4; COC([C@H](Oc1nc(C)cc(n1)c2c
    cc(C)c(N)c2)C(O)=O)(c3ccccc3)c4ccccc4    		 (2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
    30665
    O6E    		 13 C33 H38 N4 O6 InChI=1S/C33H38N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h8,13-15,19-20,35H,2,7
    ,9-12H2,1,3-6H3,(H,36,43)
    (H,37,42)(H,38,39)(H,40,4
    1)/b26-13-,27-14-,28-15-/
    t19-,20-/m1/s1;
    SRFSSETUPHUBBC-GMXXPEQVSA-N    		 CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]
    2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(=O)N4)
    C=C)C)C)CCC(=O)O)CCC(=O)O)C)C; CC[C@@H]\
    1[C@@H](C)C(=O)NC\1=C\c2[nH]c(\C=C3/N=C(
    /C=C/4NC(=O)C(=C/4C)C=C)C(=C3CCC(O)=O)C)
    c(CCC(O)=O)c2C; CC[CH]1[CH](C)C(=O)NC1=C
    c2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C=C)C(=
    C3CCC(O)=O)C)c(CCC(O)=O)c2C; CCC1C(C(=O)
    NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(
    =C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C    		 3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    30666
    O6F    		 1 C26 H33 N3 O3 S InChI=1S/C26H33N3O3S/c1-8
    -29(26(4,5)6)25(30)24-27-
    22(21-10-9-13-33-21)23-18
    -15-20(32-16(2)3)19(31-7)
    14-17(18)11-12-28(23)24/h
    9-10,13-16H,8,11-12H2,1-7
    H3;
    DNSWBPOFBBWYJX-UHFFFAOYSA-N    		 CCN(C(=O)c1nc(c-2n1CCc3c2cc(c(c3)OC)OC(C
    )C)c4cccs4)C(C)(C)C; CCN(C(=O)c1nc(c2scc
    c2)c3n1CCc4cc(OC)c(OC(C)C)cc34)C(C)(C)C    		 N-tert-butyl-N-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
    30667
    O6G    		 1 C14 H17 N3 O2 S InChI=1S/C14H17N3O2S/c1-3
    -4-7-20(18,19)17-11-5-6-1
    3-12(8-11)10(2)14(9-15)16
    -13/h5-6,8,16-17H,3-4,7H2
    ,1-2H3;
    NYTQGHHTLNYRJR-UHFFFAOYSA-N    		 CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1
    ; c2(cc1c(C)c(C#N)nc1cc2)NS(CCCC)(=O)=O;
    CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)
    C    		 N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide
    30668
    O6H    		 0 C12 H17 N O2 InChI=1S/C12H17NO2/c1-7-4
    -8(2)10(9(3)5-7)6-11(13)1
    2(14)15/h4-5,11H,6,13H2,1
    -3H3,(H,14,15)/t11-/m0/s1;
    CRNOZLNQYAUXRK-NSHDSACASA-N    		 Cc1cc(C)c(C[CH](N)C(O)=O)c(C)c1; Cc1cc(c
    (c(c1)C)CC(C(=O)O)N)C; Cc1cc(C)c(C[C@H](
    N)C(O)=O)c(C)c1; Cc1cc(c(c(c1)C)C[C@@H](
    C(=O)O)N)C    		 2,4,6-trimethyl-L-phenylalanine;
    (2~{S})-2-azanyl-3-(2,4,6-trimethylphenyl)propanal
    30669
    O6I
    CHEMBL5186489    		 4 C12 H21 N3 InChI=1S/C12H21N3/c1-10-8
    -11(14-12(13)9-10)6-4-5-7
    -15(2)3/h8-9H,4-7H2,1-3H3
    ,(H2,13,14);
    DBXKFDZMVGIZFJ-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCCCN(C)C; CN(C)CCCCc1cc(C
    )cc(N)n1; Cc1cc(CCCCN(C)C)nc(N)c1    		 6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine
    30670
    O6J    		 1 C15 H19 N3 O2 S InChI=1S/C15H19N3O2S/c1-3
    -4-5-8-21(19,20)18-12-6-7
    -14-13(9-12)11(2)15(10-16
    )17-14/h6-7,9,17-18H,3-5,
    8H2,1-2H3;
    YSEFPNYCRCSWGW-UHFFFAOYSA-N    		 CCCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)
    C; c1(cc2c(cc1)nc(c2C)C#N)NS(CCCCC)(=O)=
    O; CCCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)
    c2c1    		 N-(2-cyano-3-methyl-1H-indol-5-yl)pentane-1-sulfonamide
    30671
    O6K    		 15 C31 H41 N5 O7 InChI=1S/C31H41N5O7/c1-31
    (2,3)43-30(42)35-22-10-7-
    15-36(29(22)41)24(16-19-1
    1-12-19)27(39)34-23(17-21
    -13-14-32-26(21)38)25(37)
    28(40)33-18-20-8-5-4-6-9-
    20/h4-10,15,19,21,23-25,3
    7H,11-14,16-18H2,1-3H3,(H
    ,32,38)(H,33,40)(H,34,39)
    (H,35,42)/t21-,23-,24-,25
    +/m0/s1;
    FRACPXUHUTXLCX-BELIEFIBSA-N    		 CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(
    =O)NC(CC3CCNC3=O)C(C(=O)NCc4ccccc4)O; CC
    (C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2
    )C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O
    )NCc4ccccc4)O; CC(C)(C)OC(=O)NC1=CC=CN([
    CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH]
    (O)C(=O)NCc4ccccc4)C1=O; CC(C)(C)OC(=O)N
    C1=CC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@
    @H]3CCNC3=O)[C@@H](O)C(=O)NCc4ccccc4)C1=
    O    		 ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate;
    (S,S,S)-13b;
    13b-K;
    ketoamide inhibitor 13b (bound)
    30672
    O6L    		 2 C20 H26 Cl2 N2 O3 InChI=1S/C20H26Cl2N2O3/c2
    1-13-18(25)23-14-15-7-11-
    24(12-8-15)19(26)20(9-1-2
    -10-20)27-17-5-3-16(22)4-
    6-17/h3-6,15H,1-2,7-14H2,
    (H,23,25);
    ZLBLVMWFLKBHSC-UHFFFAOYSA-N    		 c1cc(ccc1OC2(CCCC2)C(=O)N3CCC(CC3)CNC(=O
    )CCl)Cl; ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCC
    C2)Oc3ccc(Cl)cc3    		 2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide
    30673
    O6M
    CHEMBL4297376
    DB12505
    ZINC000000008704    		 5 C17 H12 N4 O2 S InChI=1S/C17H12N4O2S/c1-1
    1-5-6-15(17-16(11)13(9-19
    )10-20-17)21-24(22,23)14-
    4-2-3-12(7-14)8-18/h2-7,1
    0,20-21H,1H3;
    LWGUASZLXHYWIV-UHFFFAOYSA-N    		 c1(cccc(c1)S(Nc2ccc(C)c3c(cnc23)C#N)(=O)
    =O)C#N; Cc1ccc(c2c1c(c[nH]2)C#N)NS(=O)(=
    O)c3cccc(c3)C#N; Cc1ccc(N[S](=O)(=O)c2cc
    cc(c2)C#N)c3[nH]cc(C#N)c13    		 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
    30674
    O6O    		 7 C21 H19 N O5 InChI=1S/C21H19NO5/c23-17
    -13-20(22-6-8-24-9-7-22)2
    7-21-15(2-1-3-16(17)21)14
    -4-5-18-19(12-14)26-11-10
    -25-18/h1-5,12-13H,6-11H2;
    PZGGPBWCQBEFPX-UHFFFAOYSA-N    		 O=C1C=C(Oc2c1cccc2c3ccc4OCCOc4c3)N5CCOCC
    5; c1cc(c2c(c1)C(=O)C=C(O2)N3CCOCC3)c4cc
    c5c(c4)OCCO5; O=C1C=C(Oc2c(cccc21)c1ccc2
    OCCOc2c1)N1CCOCC1    		 (8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one
    30675
    O6P
    CHEMBL491571
    DB06211
    ZINC000003922770    		 2 C15 H24 N4 O6 S2 InChI=1S/C15H24N4O6S2/c1-
    6-11-10(7(2)20)14(21)19(1
    1)12(15(22)23)13(6)26-9-3
    -8(17-5-9)4-18-27(16,24)2
    5/h6-11,17-18,20H,3-5H2,1
    -2H3,(H,22,23)(H2,16,24,2
    5)/t6-,7-,8+,9+,10-,11-/m
    1/s1;
    AVAACINZEOAHHE-VFZPANTDSA-N    		 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C
    1=O)C(O)=O)S[C@@H]3CN[C@H](CN[S](N)(=O)=
    O)C3; C2(C(SC1CC(CNS(N)(=O)=O)NC1)=C(C(O
    )=O)N3C2C(C3=O)C(C)O)C; CC1C2C(C(=O)N2C(
    =C1SC3CC(NC3)CNS(=O)(=O)N)C(=O)O)C(C)O;
    C[CH](O)[CH]1[CH]2[CH](C)C(=C(N2C1=O)C(O
    )=O)S[CH]3CN[CH](CN[S](N)(=O)=O)C3; C[C@
    @H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@
    H](NC3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O    		 Doripenem;
    (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-1-aza bicyclo[3.2.0]hept-2-ene-2-carboxylic acid
    30676
    O6Q    		 1 C9 H8 Cl2 N2 O3 S InChI=1S/C9H8Cl2N2O3S/c10
    -7-2-1-6(3-8(7)11)4-13-5-
    9(14)12-17(13,15)16/h1-3H
    ,4-5H2,(H,12,14);
    YGRAWJOPHDOUHR-UHFFFAOYSA-N    		 Clc1ccc(CN2CC(=O)N[S]2(=O)=O)cc1Cl; c1cc
    (c(cc1CN2CC(=O)NS2(=O)=O)Cl)Cl; O=C1CN(C
    c2ccc(Cl)c(Cl)c2)S(=O)(=O)N1    		 5-[(3,4-dichlorophenyl)methyl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
    30677
    O6R    		 1 C20 H16 F N5 O3 InChI=1S/C20H16FN5O3/c1-1
    1-14(18(27)15-9-22-25(2)1
    9(15)28)7-8-16-17(11)20(2
    9)26(24-23-16)10-12-3-5-1
    3(21)6-4-12/h3-9,22H,10H2
    ,1-2H3;
    XLAQKLPXLFFPBL-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(N=N2)Cc3ccc(cc3)F)C(=O
    )C4=CNN(C4=O)C; CN1NC=C(C1=O)C(=O)c2ccc3
    N=NN(Cc4ccc(F)cc4)C(=O)c3c2C    		 3-[(4-fluorophenyl)methyl]-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
    30678
    O6S
    ZINC000017988990    		 8 C24 H19 N3 O5 S InChI=1S/C24H19N3O5S/c28-
    20-13-31-18-9-5-4-8-17(18
    )27(20)11-10-21(29)32-12-
    19-25-23(30)22-16(14-33-2
    4(22)26-19)15-6-2-1-3-7-1
    5/h1-9,14H,10-13H2,(H,25,
    26,30);
    YOFCRYWWKQMPEW-UHFFFAOYSA-N    		 O=C(CCN1C(=O)COc2ccccc12)OCC3=Nc4scc(c5c
    cccc5)c4C(=O)N3; C(CCN2C(COc1ccccc12)=O)
    (=O)OCC5=Nc3c(c(cs3)c4ccccc4)C(N5)=O; c1
    ccc(cc1)c2csc3c2C(=O)NC(=N3)COC(=O)CCN4c
    5ccccc5OCC4=O    		 (4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
    30679
    O6T    		 4 C29 H37 Fe N7 O6 S InChI=1S/C29H41N7O6S.Fe/c
    1-27(2)22(38)35-28(3,4)24
    (40)31-16-11-10-15(13-17(
    16)32-25(41)29(5,6)36-23(
    27)39)21(37)30-12-8-7-9-1
    9-20-18(14-43-19)33-26(42
    )34-20;/h10-11,13,18-20H,
    7-9,12,14H2,1-6H3,(H7,30,
    31,32,33,34,35,36,37,38,3
    9,40,41,42);/q;+4/p-4/t18
    -,19-,20-;/m0./s1;
    IYJBOKSRDTURER-HBSNOMOYSA-J    		 CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C
    (=O)NCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7
    )C(=O)C(N4C1=O)(C)C)(C)C)C; CC1(C)N2C(=O
    )C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(
    C1=O)[Fe@@]234)C(=O)NCCCC[C@@H]6SC[C@@H]
    7NC(=O)N[C@H]67; CC1(C(=O)N2C(C(=O)N3[Fe
    ]24N(c5c3ccc(c5)C(=O)NCCCCC6C7C(CS6)NC(=
    O)N7)C(=O)C(N4C1=O)(C)C)(C)C)C; CC1(C)N2
    C(=O)C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(cc
    c5N(C1=O)[Fe]234)C(=O)NCCCC[CH]6SC[CH]7N
    C(=O)N[CH]67    		 biotC4-1 cofactor
    30680
    O6U    		 1 C27 H41 F2 N5 O InChI=1S/C27H41F2N5O/c1-7
    -8-23(32-20-10-9-18-11-19
    (28)12-22(29)21(18)13-20)
    25(35)33-24-14-34(17-31-2
    4)27(5,6)16-30-15-26(2,3)
    4/h11-12,14,17,20,23,30,3
    2H,7-10,13,15-16H2,1-6H3,
    (H,33,35)/t20-,23-/m0/s1;
    VFCRKLWBYMDAED-REWPJTCUSA-N    		 CCC[CH](N[CH]1CCc2cc(F)cc(F)c2C1)C(=O)Nc
    3cn(cn3)C(C)(C)CNCC(C)(C)C; CCC[C@@H](C(
    =O)Nc1cn(cn1)C(C)(C)CNCC(C)(C)C)N[C@H]2C
    Cc3cc(cc(c3C2)F)F; CCCC(C(=O)Nc1cn(cn1)C
    (C)(C)CNCC(C)(C)C)NC2CCc3cc(cc(c3C2)F)F;
    CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O
    )Nc3cn(cn3)C(C)(C)CNCC(C)(C)C    		 (2S)-2-[[(2S)-6,8-bis(fluoranyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methyl-propan-2-yl]imidazol-4-yl]pentanamide;
    Nirogacestat
    30681
    O6V
    ZINC000009155420    		 4 C24 H19 N3 O4 S2 InChI=1S/C24H19N3O4S2/c1-
    13(31-19(28)11-18-22(29)2
    5-16-9-5-6-10-17(16)33-18
    )21-26-23(30)20-15(12-32-
    24(20)27-21)14-7-3-2-4-8-
    14/h2-10,12-13,18H,11H2,1
    H3,(H,25,29)(H,26,27,30)/
    t13-,18-/m0/s1;
    KTBNGJHCLCHCKH-UGSOOPFHSA-N    		 C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C3=N
    c4scc(c5ccccc5)c4C(=O)N3; CC(C1=Nc2c(c(c
    s2)c3ccccc3)C(=O)N1)OC(=O)CC4C(=O)Nc5ccc
    cc5S4; C[C@@H](C1=Nc2c(c(cs2)c3ccccc3)C(
    =O)N1)OC(=O)C[C@H]4C(=O)Nc5ccccc5S4; C[C
    H](OC(=O)C[CH]1Sc2ccccc2NC1=O)C3=Nc4scc(
    c5ccccc5)c4C(=O)N3; CC(OC(=O)CC2Sc1ccccc
    1NC2=O)C=3NC(c5c(N=3)scc5c4ccccc4)=O    		 (1S)-1-(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl [(2S)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate
    30682
    O6W    		 8 C13 H13 F3 N2 O2 S InChI=1S/C13H13F3N2O2S/c1
    4-13(15,16)5-1-7-21(19,20
    )18-12-3-2-11-9-17-6-4-10
    (11)8-12/h2-4,6,8-9,18H,1
    ,5,7H2;
    MPUJMWAAXOTDHM-UHFFFAOYSA-N    		 c1cc2cnccc2cc1NS(=O)(=O)CCCC(F)(F)F; FC(
    F)(F)CCC[S](=O)(=O)Nc1ccc2cnccc2c1    		 4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide
    30683
    O6X    		 2 C22 H22 F3 N5 O5 InChI=1S/C22H22F3N5O5/c1-
    34-18-10-16-13(11-30(28-1
    6)12-19(31)29-5-7-35-8-6-
    29)9-17(18)27-21(33)15-4-
    2-3-14(26-15)20(32)22(23,
    24)25/h2-4,9-11,20,32H,5-
    8,12H2,1H3,(H,27,33)/t20-
    /m1/s1;
    UZYWWOWQGPMEIC-HXUWFJFHSA-N    		 COc1cc2c(cc1NC(=O)c3cccc(n3)C(C(F)(F)F)O
    )cn(n2)CC(=O)N4CCOCC4; COc1cc2nn(CC(=O)N
    3CCOCC3)cc2cc1NC(=O)c4cccc(n4)[C@@H](O)C
    (F)(F)F; COc1cc2c(cc1NC(=O)c3cccc(n3)[C@
    H](C(F)(F)F)O)cn(n2)CC(=O)N4CCOCC4; COc1
    cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c4cccc(
    n4)[CH](O)C(F)(F)F    		 ~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide
    30684
    O6Y
    CHEMBL4641779    		 2 C20 H20 N2 O3 InChI=1S/C20H20N2O3/c1-15
    -12-19(7-4-17(15)14-21)25
    -18-5-2-16(3-6-18)13-20(2
    3)22-8-10-24-11-9-22/h2-7
    ,12H,8-11,13H2,1H3;
    QOJWBEUMAJACBY-UHFFFAOYSA-N    		 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3;
    c2(Oc1cc(C)c(cc1)C#N)ccc(cc2)CC(=O)N3CC
    OCC3; Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)cc
    c1C#N    		 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile
    30685
    O6Z
    CHEMBL5203400    		 2 C11 H15 N3 O2 S InChI=1S/C11H15N3O2S/c1-2
    -3-6-17(15,16)14-10-4-5-1
    1-9(7-10)8-12-13-11/h4-5,
    7-8,14H,2-3,6H2,1H3,(H,12
    ,13);
    OPXDHLZGQKADDC-UHFFFAOYSA-N    		 CCCCS(=O)(=O)Nc1ccc2c(c1)cn[nH]2; CCCC[S
    ](=O)(=O)Nc1ccc2[nH]ncc2c1    		 ~{N}-(1~{H}-indazol-5-yl)butane-1-sulfonamide
    30686
    O71    		 1 C25 H24 N4 O4 InChI=1S/C25H24N4O4/c1-3-
    20-18(24(26)29-25(27)28-2
    0)9-4-14(2)17-11-19(23-21
    (12-17)32-13-33-23)16-7-5
    -15(6-8-16)10-22(30)31/h5
    -8,11-12,14H,3,10,13H2,1-
    2H3,(H,30,31)(H4,26,27,28
    ,29)/t14-/m1/s1;
    DFNOGZMANMBRCF-CQSZACIVSA-N    		 CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(
    c2)c4ccc(CC(O)=O)cc4; c4(CC)c(C#CC(c1cc3
    c(c(c1)c2ccc(cc2)CC(O)=O)OCO3)C)c(nc(n4)
    N)N; CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c
    2)OCO3)c4ccc(cc4)CC(=O)O; CCc1c(c(nc(n1)
    N)N)C#C[C@@H](C)c2cc(c3c(c2)OCO3)c4ccc(c
    c4)CC(=O)O; CCc1nc(N)nc(N)c1C#C[CH](C)c2
    cc3OCOc3c(c2)c4ccc(CC(O)=O)cc4    		 (4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid
    30687
    O72
    ZINC000000154302    		 2 C8 H7 N3 InChI=1S/C8H7N3/c9-8-7-6(
    3-5-11-8)2-1-4-10-7/h1-5H
    ,(H2,9,11);
    LRKLTZGZHDEBME-UHFFFAOYSA-N    		 Nc1nccc2cccnc12; c1cc2ccnc(c2nc1)N 1,7-naphthyridin-8-amine
    30688
    O73
    ZINC000100601349    		 4 C21 H24 N4 O5 InChI=1S/C21H24N4O5/c1-13
    -16(12-30-15-7-5-14(6-8-1
    5)25(28)29)19-20(24(13)2)
    18(26)11-17(21(19)27)23-1
    0-4-3-9-22/h5-8,11,23H,3-
    4,9-10,12,22H2,1-2H3;
    VZTIVOFFCAESGN-UHFFFAOYSA-N    		 Cn1c(C)c(COc2ccc(cc2)[N+]([O-])=O)c3C(=O
    )C(=CC(=O)c13)NCCCCN; Cc1c(c2c(n1C)C(=O)
    C=C(C2=O)NCCCCN)COc3ccc(cc3)[N+](=O)[O-]
    ; [O-][N+](=O)c3ccc(OCc1c(n(c2c1C(=O)C(=
    CC2=O)NCCCCN)C)C)cc3    		 5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]-1H-indole-4,7-dione
    30689
    O74    		 4 C20 H14 Cl N3 O InChI=1S/C20H14ClN3O/c21-
    15-9-3-5-11-17(15)23-19-1
    3-7-1-4-10-16(13)22-20(24
    -19)14-8-2-6-12-18(14)25/
    h1-12,22H,(H,23,24)/b20-1
    4-;
    XRYKEDVLEAYCKO-ZHZULCJRSA-N    		 c1ccc2c(c1)C(=N/C(=C/3\C=CC=CC3=O)/N2)Nc
    4ccccc4Cl; Clc1ccccc1NC4=N\C(=C2\C=CC=CC
    2=O)Nc3ccccc34; Clc1ccccc1NC2=NC(Nc3cccc
    c23)=C4C=CC=CC4=O; Clc1ccccc1NC2=N\C(Nc3
    ccccc23)=C4/C=CC=CC4=O; c1ccc2c(c1)C(=NC
    (=C3C=CC=CC3=O)N2)Nc4ccccc4Cl    		 6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one
    30690
    O75
    CHEMBL1234898
    ZINC000058660795    		 1 C27 H28 F3 N5 O InChI=1S/C27H28F3N5O/c1-4
    -8-23-16-24(33-25(17-31)3
    2-23)20-13-21(15-22(14-20
    )27(28,29)30)26(36)35(12-
    11-34(2)3)18-19-9-6-5-7-1
    0-19/h5-7,9-10,13-16H,4,8
    ,11-12,18H2,1-3H3;
    AGGVJWZHDDIPAU-UHFFFAOYSA-N    		 CCCc1cc(nc(n1)C#N)c2cc(cc(c2)C(F)(F)F)C(
    =O)N(CCN(C)C)Cc3ccccc3; N#Cc3nc(c2cc(C(=
    O)N(Cc1ccccc1)CCN(C)C)cc(c2)C(F)(F)F)cc(
    n3)CCC    		 N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
    30691
    O76    		 1 C23 H20 N4 O5 InChI=1S/C23H20N4O5/c1-4-
    32-23(31)20-25-17-11-10-1
    5(19(28)16-12-24-26(3)21(
    16)29)13(2)18(17)22(30)27
    (20)14-8-6-5-7-9-14/h5-12
    ,24H,4H2,1-3H3;
    OYVHCUSIQQVQNU-UHFFFAOYSA-N    		 CCOC(=O)C1=Nc2ccc(c(c2C(=O)N1c3ccccc3)C)
    C(=O)C4=CNN(C4=O)C; CCOC(=O)C1=Nc2ccc(c(
    C)c2C(=O)N1c3ccccc3)C(=O)C4=CNN(C)C4=O    		 ethyl 5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-4-oxidanylidene-3-phenyl-quinazoline-2-carboxylate
    30692
    O77    		 2 C10 H16 N4 O4 InChI=1S/C10H16N4O4/c11-7
    (9(15)16)1-2-13-8(10(17)1
    8)3-6-4-12-5-14-6/h4-5,7-
    8,13H,1-3,11H2,(H,12,14)(
    H,15,16)(H,17,18)/t7-,8-/
    m0/s1;
    PQUPEWJRDBYFHU-YUMQZZPRSA-N    		 N[CH](CCN[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O;
    C(O)(C(NCCC(C(=O)O)N)Cc1cncn1)=O; c1c([
    nH]cn1)CC(C(=O)O)NCCC(C(=O)O)N; c1c([nH]
    cn1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N; N
    [C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)
    =O    		 N-[(3S)-3-amino-3-carboxypropyl]-L-histidine
    30693
    O78    		 3 C7 H9 N O2 InChI=1S/C7H9NO2/c8-6-3-1
    -2-5(4-6)7(9)10/h4,8H,1-3
    H2,(H,9,10)/b8-6-;
    QYQCRKOROWCYTP-VURMDHGXSA-N    		 [H]/N=C\1/CCCC(=C1)C(=O)O; C1CC(=CC(=N)C
    1)C(=O)O; OC(=O)C1=CC(=N)CCC1; C1C\C(=N)
    C=C(C1)C(=O)O    		 (3Z)-3-iminocyclohex-1-ene-1-carboxylic acid
    30694
    O7A
    ZINC000013352720    		 0 C5 H11 N O3 InChI=1S/C5H11NO3/c1-3(7)
    4(6-2)5(8)9/h3-4,6-7H,1-2
    H3,(H,8,9)/t3-,4-/m0/s1;
    CCAIIPMIAFGKSI-IMJSIDKUSA-N    		 CC(C(C(=O)O)NC)O; C[C@@H]([C@@H](C(=O)O)
    NC)O; CN[C@@H]([C@H](C)O)C(O)=O; CNC(C(=
    O)O)C(O)C; CN[CH]([CH](C)O)C(O)=O    		 N-methyl-L-allothreonine
    30695
    O7B
    CHEMBL1189679
    DB00377
    ZINC000003795819    		 20 C19 H24 N2 O InChI=1S/C19H24N2O/c22-19
    -16-6-2-4-14-3-1-5-15(18(
    14)16)11-21(19)17-12-20-9
    -7-13(17)8-10-20/h2,4,6,1
    3,15,17H,1,3,5,7-12H2/t15
    -,17-/m1/s1;
    CPZBLNMUGSZIPR-NVXWUHKLSA-N    		 c1cc2c3c(c1)C(=O)N(C[C@H]3CCC2)[C@@H]4CN
    5CCC4CC5; O=C1N(C[C@H]2CCCc3cccc1c23)[C@
    @H]4CN5CCC4CC5; O=C1N(C[CH]2CCCc3cccc1c2
    3)[CH]4CN5CCC4CC5; c1cc2c3c(c1)C(=O)N(CC
    3CCC2)C4CN5CCC4CC5    		 (3~{a}~{S})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one;
    Palonosetron;
    Aloxi
    30696
    O7C    		 1 C23 H22 N2 O4 InChI=1S/C23H22N2O4/c1-14
    -16(22(28)20-18(26)9-6-10
    -19(20)27)11-12-17-21(14)
    25(23(29)24(17)2)13-15-7-
    4-3-5-8-15/h3-5,7-8,11-12
    ,26H,6,9-10,13H2,1-2H3;
    BLDJZCZVJMSDIC-UHFFFAOYSA-N    		 CN1C(=O)N(Cc2ccccc2)c3c(C)c(ccc13)C(=O)C
    4=C(O)CCCC4=O; Cc1c(ccc2c1N(C(=O)N2C)Cc3
    ccccc3)C(=O)C4=C(CCCC4=O)O    		 1,4-dimethyl-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)benzimidazol-2-one
    30697
    O7D    		 0 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c1-14
    -10(13(16)17)6-8-7-15-9-4
    -3-5-11(18-2)12(8)9/h3-5,
    7,10,14-15H,6H2,1-2H3,(H,
    16,17)/t10-/m0/s1;
    JOAGQVMOKFVKHN-JTQLQIEISA-N    		 CNC(Cc1c[nH]c2c1c(ccc2)OC)C(=O)O; CN[C@@
    H](Cc1c[nH]c2c1c(ccc2)OC)C(=O)O; CN[C@@H
    ](Cc1c[nH]c2cccc(OC)c12)C(O)=O; CNC(Cc1c
    nc2cccc(c12)OC)C(=O)O; CN[CH](Cc1c[nH]c2
    cccc(OC)c12)C(O)=O    		 4-methoxy-N-methyl-L-tryptophan
    30698
    O7E
    ZINC000098209257    		 2 C12 H17 N2 O11 P InChI=1S/C12H17N2O11P/c1-
    2-23-11(18)5-3-7(15)13-12
    (19)14(5)10-9(17)8(16)6(2
    5-10)4-24-26(20,21)22/h3,
    6,8-10,16-17H,2,4H2,1H3,(
    H,13,15,19)(H2,20,21,22)/
    t6-,8-,9-,10-/m1/s1;
    DZWXMWNQARNSMH-PEBGCTIMSA-N    		 CCOC(=O)C1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(
    =O)(O)O)O)O; CCOC(=O)C1=CC(=O)NC(=O)N1[C
    H]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O; CC
    OC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@H]2O; CCOC(=O)C1=
    CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](
    O2)COP(=O)(O)O)O)O; O=C(OCC)C=1N(C(=O)NC
    (=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O    		 6-(ethoxycarbonyl)uridine 5'-(dihydrogen phosphate)
    30699
    O7F    		 8 C16 H19 N3 O6 S2 InChI=1S/C16H19N3O6S2/c17
    -12-2-1-3-13(10-12)26(22,
    23)18-6-8-19(9-7-18)27(24
    ,25)14-4-5-15(20)16(21)11
    -14/h1-5,10-11,20-21H,6-9
    ,17H2;
    QVDPVEUJCVOZAG-UHFFFAOYSA-N    		 Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(
    =O)c3ccc(O)c(O)c3; O=S(=O)(c1cc(O)c(O)cc
    1)N1CCN(CC1)S(=O)(=O)c1cc(N)ccc1; c1cc(c
    c(c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c
    (c3)O)O)N    		 4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
    30700
    O7G
    ZINC000000402067    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    6(7(9)10)8(3)4/h5-6H,1-4H
    3,(H,9,10)/t6-/m0/s1;
    APGLTERDKORUHK-LURJTMIESA-N    		 CC(C)[C@H](N(C)C)C(O)=O; CC(C)C(C(=O)O)N
    (C)C; CC(C)[CH](N(C)C)C(O)=O; CC(C)[C@@H
    ](C(=O)O)N(C)C; N(C)(C)C(C(=O)O)C(C)C    		 N,N-dimethyl-L-valine
    30701
    O7I    		 1 C22 H22 N2 O3 InChI=1S/C22H22N2O3/c1-2-
    27-16-8-10-18-20(12-16)23
    -13-24-21(18)15-7-9-17(22
    (25)26)19(11-15)14-5-3-4-
    6-14/h7-14H,2-6H2,1H3,(H,
    25,26);
    LIZGTJPPOJGDHW-UHFFFAOYSA-N    		 CCOc1ccc2c(c1)ncnc2c3ccc(c(c3)C4CCCC4)C(
    =O)O; CCOc1ccc2c(c1)ncnc2c3ccc(C(O)=O)c(
    c3)C4CCCC4; O=C(O)c1ccc(cc1C1CCCC1)c1ncn
    c2cc(ccc21)OCC    		 (4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
    30702
    O7J    		 2 C15 H22 N4 O8 InChI=1S/C15H22N4O8/c20-1
    2(21)2-1-9(13(22)23)19-10
    (14(24)25)3-4-17-11(15(26
    )27)5-8-6-16-7-18-8/h6-7,
    9-11,17,19H,1-5H2,(H,16,1
    8)(H,20,21)(H,22,23)(H,24
    ,25)(H,26,27)/t9-,10-,11-
    /m0/s1;
    RLSXUJSGKUUKFH-DCAQKATOSA-N    		 OC(=O)CC[CH](N[CH](CCN[CH](Cc1[nH]cnc1)C
    (O)=O)C(O)=O)C(O)=O; OC(C(CCNC(C(O)=O)Cc
    1cncn1)NC(CCC(O)=O)C(O)=O)=O; OC(=O)CC[C
    @H](N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O
    )C(O)=O)C(O)=O; c1c([nH]cn1)C[C@@H](C(=O
    )O)NCC[C@@H](C(=O)O)N[C@@H](CCC(=O)O)C(=
    O)O; c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)N
    C(CCC(=O)O)C(=O)O    		 N-[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]-L-glutamic acid
    30703
    O7K    		 1 C25 H23 Cl F2 N4 O3 InChI=1S/C25H23ClF2N4O3/c
    1-4-19(34)31-11-17-25(35)
    30(3)16-9-29-23-13(24(16)
    32(17)10-12(31)2)8-14(26)
    20(22(23)28)21-15(27)6-5-
    7-18(21)33/h5-9,12,17,33H
    ,4,10-11H2,1-3H3/t12-,17-
    /m1/s1;
    PJYYTOVRCBFDTN-SJKOYZFVSA-N    		 CCC(=O)N1CC2C(=O)N(c3cnc4c(c3N2CC1C)cc(c
    (c4F)c5c(cccc5F)O)Cl)C; CCC(=O)N1C[C@H]2
    N(C[C@H]1C)c3c(cnc4c(F)c(c(Cl)cc34)c5c(O
    )cccc5F)N(C)C2=O; CCC(=O)N1C[C@@H]2C(=O)
    N(c3cnc4c(c3N2C[C@H]1C)cc(c(c4F)c5c(cccc
    5F)O)Cl)C; CCC(=O)N1C[CH]2N(C[CH]1C)c3c(
    cnc4c(F)c(c(Cl)cc34)c5c(O)cccc5F)N(C)C2=
    O    		 pyrazinoquinolinone;
    (2R,4aR)-3-acryloyl-11-chloro-9-fluoro-10-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-2,3,4,4a-tetrahydro-1H-pyrazino[1',2':4,5]pyrazino[2,3-c]quinolin-5(6H)-one.
    30704
    O7L
    CHEMBL1650234
    ZINC000000128854    		 2 C7 H5 N O S InChI=1S/C7H5NOS/c1-5(9)7
    -3-2-6(4-8)10-7/h2-3H,1H3;
    VSHPLUBHIUFLES-UHFFFAOYSA-N    		 CC(=O)c1ccc(s1)C#N; CC(=O)c1sc(cc1)C#N 5-ethanoylthiophene-2-carbonitrile
    30705
    O7M
    ZINC000098209258    		 2 C11 H15 N2 O11 P InChI=1S/C11H15N2O11P/c1-
    22-10(17)4-2-6(14)12-11(1
    8)13(4)9-8(16)7(15)5(24-9
    )3-23-25(19,20)21/h2,5,7-
    9,15-16H,3H2,1H3,(H,12,14
    ,18)(H2,19,20,21)/t5-,7-,
    8-,9-/m1/s1;
    VOHILSGGFMXAFJ-ZOQUXTDFSA-N    		 COC(=O)C1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(=
    O)(O)O)O)O; COC(=O)C1=CC(=O)NC(=O)N1[C@@
    H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
    ; O=C(OC)C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2
    O)COP(=O)(O)O; COC(=O)C1=CC(=O)NC(=O)N1[
    C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)
    O)O; COC(=O)C1=CC(=O)NC(=O)N1[CH]2O[CH](
    CO[P](O)(O)=O)[CH](O)[CH]2O    		 6-(methoxycarbonyl)uridine 5'-(dihydrogen phosphate)
    30706
    O7N    		 2 C30 H50 N10 O5 InChI=1S/C30H50N10O5/c31-
    13-4-1-10-22-27(43)35-15-
    6-3-12-23(40-30(33)34)28(
    44)37-19-26(42)36-18-21-9
    -7-8-20(16-21)17-25(41)38
    -24(29(45)39-22)11-2-5-14
    -32/h7-9,16,22-24H,1-6,10
    -15,17-19,31-32H2,(H,35,4
    3)(H,36,42)(H,37,44)(H,38
    ,41)(H,39,45)(H4,33,34,40
    )/t22-,23+,24-/m0/s1;
    MJPHQBODCHXACB-VXNXHJTFSA-N    		 c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(N
    C(=O)C(NC(=O)C2)CCCCN)CCCCN)NC(=N)N; [H]
    /N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)
    [C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CNC1=O)CC
    CCN)CCCCN; NCCCC[CH]1NC(=O)Cc2cccc(CNC(=
    O)CNC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC1=O
    )NC(N)=N)c2; NCCCC[C@@H]1NC(=O)Cc2cccc(C
    NC(=O)CNC(=O)[C@@H](CCCCNC(=O)[C@H](CCCC
    N)NC1=O)NC(N)=N)c2    		 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    30707
    O7O
    CHEMBL4575123    		 2 C16 H16 Cl N3 O2 S InChI=1S/C16H16ClN3O2S/c1
    7-13-8-14(20-16(19-13)23-
    9-15(21)22)18-12-7-3-5-10
    -4-1-2-6-11(10)12/h3,5,7-
    8H,1-2,4,6,9H2,(H,21,22)(
    H,18,19,20);
    BPCUCWYWVVQEIW-UHFFFAOYSA-N    		 c1cc2c(c(c1)Nc3cc(nc(n3)SCC(=O)O)Cl)CCCC
    2; OC(=O)CSc1nc(Cl)cc(Nc2cccc3CCCCc23)n1    		 2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid
    30708
    O7P
    CHEMBL4633160    		 2 C21 H21 N3 O3 InChI=1S/C21H21N3O3/c1-15
    -11-19(8-5-17(15)13-22)27
    -18-6-3-16(4-7-18)12-20(2
    5)24-10-9-23(2)21(26)14-2
    4/h3-8,11H,9-10,12,14H2,1
    -2H3;
    WFOOODRZHBDNTB-UHFFFAOYSA-N    		 Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=
    O)C3)C; Cc1c(C#N)ccc(c1)Oc3ccc(CC(N2CC(N
    (C)CC2)=O)=O)cc3; CN1CCN(CC1=O)C(=O)Cc2c
    cc(Oc3ccc(C#N)c(C)c3)cc2    		 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile
    30709
    O7Q    		 3 C30 H39 Fe N7 O6 S InChI=1S/C30H43N7O6S.Fe/c
    1-28(2)23(39)36-29(3,4)25
    (41)32-17-12-11-16(14-18(
    17)33-26(42)30(5,6)37-24(
    28)40)22(38)31-13-9-7-8-1
    0-20-21-19(15-44-20)34-27
    (43)35-21;/h11-12,14,19-2
    1H,7-10,13,15H2,1-6H3,(H7
    ,31,32,33,34,35,36,37,38,
    39,40,41,42,43);/q;+4/p-4
    /t19-,20-,21-;/m0./s1;
    IGNFDZJXHVAJJQ-OCIDDWSYSA-J    		 CC1(C(=O)N2C(C(=O)N3[Fe]24N(c5c3ccc(c5)C
    (=O)NCCCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N
    7)C(=O)C(N4C1=O)(C)C)(C)C)C; CC1(C(=O)N2
    C(C(=O)N3[Fe]24N(c5c3ccc(c5)C(=O)NCCCCCC
    6C7C(CS6)NC(=O)N7)C(=O)C(N4C1=O)(C)C)(C)
    C)C; CC1(C)N2C(=O)C(C)(C)C(=O)N3C(C)(C)C
    (=O)N4c5cc(ccc5N(C1=O)[Fe]234)C(=O)NCCCC
    C[CH]6SC[CH]7NC(=O)N[CH]67; CC1(C)N2C(=O
    )C(C)(C)C(=O)N3C(C)(C)C(=O)N4c5cc(ccc5N(
    C1=O)[Fe]234)C(=O)NCCCCC[C@@H]6SC[C@@H]7
    NC(=O)N[C@H]67    		 biotC5-1 cofactor
    30710
    O7R
    ZINC000004027271    		 2 C10 H10 O2 InChI=1S/C10H10O2/c1-7(11
    )8-2-3-10-9(6-8)4-5-12-10
    /h2-3,6H,4-5H2,1H3;
    MMVUJVASBDVNGJ-UHFFFAOYSA-N    		 CC(=O)c1ccc2OCCc2c1; CC(=O)c1ccc2c(c1)CC
    O2    		 1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
    30711
    O7S    		 10 C30 H40 F N3 O6 InChI=1S/C30H40FN3O6/c1-5
    -8-21-11-12-26(36)32-13-6
    -9-20(4)15-23(35)16-22(31
    )17-27-33-24(18-39-27)29(
    37)34-14-7-10-25(34)30(38
    )40-28(21)19(2)3/h5-6,9,1
    1-12,15,18-19,21-23,25,28
    ,35H,1,7-8,10,13-14,16-17
    H2,2-4H3,(H,32,36)/b9-6+,
    12-11+,20-15+/t21-,22-,23
    -,25-,28-/m1/s1;
    GWIAEMBAGQHJHW-CLECSTCYSA-N    		 C/C/1=C\[C@H](C[C@H](Cc2nc(co2)C(=O)N3CC
    C[C@@H]3C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC
    \C=C1)CC=C)C(C)C)F)O; CC(C)[C@H]1OC(=O)[
    C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/
    C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC=C)n3; CC
    (C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[CH]
    (F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1CC=C)
    n3; C2(CC(Cc1nc(co1)C(N3C(C(OC(C(C)C)C(C
    =CC(=O)NCC=CC(=C2)C)C/C=C)=O)CCC3)=O)F)O
    ; CC1=CC(CC(Cc2nc(co2)C(=O)N3CCCC3C(=O)O
    C(C(C=CC(=O)NCC=C1)CC=C)C(C)C)F)O    		 (3R,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-3,4,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
    30712
    O7T
    CHEMBL3286929
    ZINC000102240258    		 1 C40 H37 N5 O InChI=1S/C40H37N5O/c1-3-1
    1-29(12-4-1)27-44-36-17-9
    -7-15-34(36)42-39(44)32-1
    9-21-33(22-20-32)46-28-38
    (30-23-25-41-26-24-30)45-
    37-18-10-8-16-35(37)43-40
    (45)31-13-5-2-6-14-31/h1-
    22,30,38,41H,23-28H2/t38-
    /m1/s1;
    LTZKEDSUXKTTTC-KXQOOQHDSA-N    		 c1ccc(cc1)Cn2c3ccccc3nc2c4ccc(cc4)OCC(C5
    CCNCC5)n6c7ccccc7nc6c8ccccc8; C1CC(CCN1)
    [CH](COc2ccc(cc2)c3nc4ccccc4n3Cc5ccccc5)
    n6c7ccccc7nc6c8ccccc8; c1ccc(cc1)Cn2c3cc
    ccc3nc2c4ccc(cc4)OC[C@H](C5CCNCC5)n6c7cc
    ccc7nc6c8ccccc8; C1CC(CCN1)[C@@H](COc2cc
    c(cc2)c3nc4ccccc4n3Cc5ccccc5)n6c7ccccc7n
    c6c8ccccc8    		 deltarasin;
    2-phenyl-1-[(1~{S})-2-[4-[1-(phenylmethyl)benzimidazol-2-yl]phenoxy]-1-piperidin-4-yl-ethyl]benzimidazole
    30713
    O7U
    ZINC000006158059    		 7 C3 H6 N3 O2 P InChI=1S/C3H6N3O2P/c4-9(8
    )2-1-5-3(7)6-9/h1-2H,(H4,
    4,5,6,7,8)/t9-/m1/s1;
    GGLLBAYBJJLFCT-SECBINFHSA-N    		 N[P@@]1(=O)NC(=O)NC=C1; C1=C[P@](=O)(NC(
    =O)N1)N; N[P]1(=O)NC(=O)NC=C1; C1=CP(=O)
    (NC(=O)N1)N; O=C1NC=CP(=O)(N)N1    		 (2R)-2-amino-2,5-dihydro-1,5,2-diazaphosphinin-6(1H)-one 2-oxide
    30714
    O7V    		 7 C38 H44 F N5 O8 InChI=1S/C38H44FN5O8/c1-2
    3-8-6-14-40-33(46)13-12-2
    4(2)35(25(3)21-51-38(49)4
    3-32-17-26-9-4-5-10-27(26
    )20-41-32)52-37(48)31-11-
    7-15-44(31)36(47)30-22-50
    -34(42-30)19-28(39)18-29(
    45)16-23/h4-6,8-10,12-13,
    16-17,20,22,24-25,28-29,3
    1,35,45H,7,11,14-15,18-19
    ,21H2,1-3H3,(H,40,46)(H,4
    1,43,49)/b8-6+,13-12+,23-
    16+/t24-,25-,28-,29-,31-,
    35+/m1/s1;
    BDEXJNNFQAFGAE-IPFDKBLQSA-N    		 C[C@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(=
    O)[C@H]4CCCN4C(=O)c5coc(C[C@H](F)C[C@H](
    O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5; CC
    1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O)N3
    CCCC3C(=O)OC1C(C)COC(=O)Nc4cc5ccccc5cn4)
    F)O)C; C[CH](COC(=O)Nc1cc2ccccc2cn1)[CH]
    3OC(=O)[CH]4CCCN4C(=O)c5coc(C[CH](F)C[CH
    ](O)C=C(C)C=CCNC(=O)C=C[CH]3C)n5; C2(=CC
    (O)CC(Cc1nc(co1)C(N5C(C(OC(C(C=CC(NCC=C2
    )=O)C)C(C)COC(Nc3ncc4c(c3)cccc4)=O)=O)CC
    C5)=O)F)C; C[C@@H]1/C=C/C(=O)NC/C=C/C(=C
    /[C@H](C[C@H](Cc2nc(co2)C(=O)N3CCC[C@@H]
    3C(=O)O[C@@H]1[C@H](C)COC(=O)Nc4cc5ccccc
    5cn4)F)O)/C    		 (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
    30715
    O7W    		 1 C25 H28 N4 O2 InChI=1S/C25H28N4O2/c1-3-
    18-8-10-19(11-9-18)17-29(
    2)25(30)15-14-24-28-27-23
    (31-24)13-12-20-16-26-22-
    7-5-4-6-21(20)22/h4-11,16
    ,26H,3,12-15,17H2,1-2H3;
    MYWFVOHKFIFWPL-UHFFFAOYSA-N    		 CCc1ccc(CN(C)C(=O)CCc2oc(CCc3c[nH]c4cccc
    c34)nn2)cc1; CCc1ccc(cc1)CN(C)C(=O)CCc2n
    nc(o2)CCc3c[nH]c4c3cccc4    		 ~{N}-[(4-ethylphenyl)methyl]-3-[5-[2-(1~{H}-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl]-~{N}-methyl-propanamide
    30716
    O7X    		 8 C25 H21 N O9 S2 InChI=1S/C25H21NO9S2/c27-
    17-2-1-3-19(11-17)36(32,3
    3)18-7-4-15(5-8-18)14-26-
    37(34,35)25-13-24(31)23(3
    0)12-20(25)16-6-9-21(28)2
    2(29)10-16/h1-13,26-31H,1
    4H2;
    OWFVZEKCACEGQA-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O
    )c3cc(c(cc3c4ccc(c(c4)O)O)O)O)O; Oc1cccc
    (c1)[S](=O)(=O)c2ccc(CN[S](=O)(=O)c3cc(O
    )c(O)cc3c4ccc(O)c(O)c4)cc2; O=S(=O)(NCc1
    ccc(cc1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)
    cc1c1ccc(O)c(O)c1    		 (1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
    30717
    O7Y    		 0 C38 H43 N5 O9 InChI=1S/C38H43N5O9/c1-23
    -8-6-14-39-33(46)13-12-24
    (2)35(25(3)21-51-38(49)42
    -32-17-26-9-4-5-10-27(26)
    20-40-32)52-37(48)31-11-7
    -15-43(31)36(47)30-22-50-
    34(41-30)19-29(45)18-28(4
    4)16-23/h4-6,8-10,12-13,1
    6-17,20,22,24-25,28,31,35
    ,44H,7,11,14-15,18-19,21H
    2,1-3H3,(H,39,46)(H,40,42
    ,49)/b8-6+,13-12+,23-16+/
    t24-,25-,28-,31-,35+/m1/s
    1;
    TZVIVTYQVAVLJC-GLOMSVDJSA-N    		 C2(=CC(O)CC(Cc1nc(co1)C(N5C(C(OC(C(C=CC(
    NCC=C2)=O)C)C(C)COC(Nc3ncc4c(c3)cccc4)=O
    )=O)CCC5)=O)=O)C; CC1C=CC(=O)NCC=CC(=CC(
    CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(=O)OC1C(C)
    COC(=O)Nc4cc5ccccc5cn4)O)C; C[CH](COC(=O
    )Nc1cc2ccccc2cn1)[CH]3OC(=O)[CH]4CCCN4C(
    =O)c5coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C
    =C[CH]3C)n5; C[C@H](COC(=O)Nc1cc2ccccc2c
    n1)[C@H]3OC(=O)[C@H]4CCCN4C(=O)c5coc(CC(
    =O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H
    ]3C)n5; C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C
    @H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=
    O)O[C@@H]1[C@H](C)COC(=O)Nc4cc5ccccc5cn4
    )O)/C    		 (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
    30718
    O7Z
    CHEMBL79956    		 2 C17 H18 Cl2 O4 InChI=1S/C17H18Cl2O4/c1-1
    7(10-4-2-3-5-10)7-9-6-11(
    23-8-12(20)21)14(18)15(19
    )13(9)16(17)22/h6,10H,2-5
    ,7-8H2,1H3,(H,20,21);
    RNOJGTHBMJBOSP-UHFFFAOYSA-N    		 CC1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CC
    CC3; CC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O
    )C3CCCC3    		 2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid;
    indanyloxyacetic acid-94;
    IAA-94
    30719
    O80
    ZINC000584905634    		 2 C17 H17 F3 N2 InChI=1S/C17H17F3N2/c1-21
    (2)10-12-7-8-16-14(9-12)1
    3-5-3-4-6-15(13)22(16)11-
    17(18,19)20/h3-9H,10-11H2
    ,1-2H3;
    FRGFVBVPVDCZLO-UHFFFAOYSA-N    		 CN(C)Cc1ccc2c(c1)c3ccccc3n2CC(F)(F)F; CN
    (C)Cc1ccc2n(CC(F)(F)F)c3ccccc3c2c1; c12n
    (c3c(c1cccc2)cc(cc3)CN(C)C)CC(F)(F)F    		 N,N-dimethyl-1-[9-(2,2,2-trifluoroethyl)-9H-carbazol-3-yl]methanamine
    30720
    O81
    CHEMBL4293256
    ZINC000095630287    		 4 C6 H19 O27 P7 InChI=1S/C6H19O27P7/c7-34
    (8,9)27-1-2(28-35(10,11)1
    2)4(30-37(16,17)18)6(32-4
    0(25,26)33-39(22,23)24)5(
    31-38(19,20)21)3(1)29-36(
    13,14)15/h1-6H,(H,25,26)(
    H2,7,8,9)(H2,10,11,12)(H2
    ,13,14,15)(H2,16,17,18)(H
    2,19,20,21)(H2,22,23,24)/
    t1-,2-,3+,4-,5-,6-/m1/s1;
    UPHPWXPNZIOZJL-UOTPTPDRSA-N    		 O[P](O)(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[
    C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P
    ](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](
    O)(O)=O; O[P](O)(=O)O[CH]1[CH](O[P](O)(O
    )=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[
    P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O
    )(O)=O; C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O
    )O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)
    (O)O)OP(=O)(O)O; [C@H]1([C@H](C([C@@H]([
    C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
    )OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O
    )O; OP(OP(OC1C(C(C(C(OP(O)(O)=O)C1OP(O)(
    O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)(O
    )=O)(O)=O    		 (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
    30721
    O82
    ZINC000032779360    		 2 C16 H17 F N2 InChI=1S/C16H17FN2/c1-18-
    11-12-6-7-16-14(10-12)13-
    4-2-3-5-15(13)19(16)9-8-1
    7/h2-7,10,18H,8-9,11H2,1H
    3;
    QBECHPJOWHCRPY-UHFFFAOYSA-N    		 CNCc1ccc2c(c1)c3ccccc3n2CCF; CNCc1ccc2n(
    CCF)c3ccccc3c2c1; c12n(c3c(c1cccc2)cc(cc
    3)CNC)CCF    		 1-[9-(2-fluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine
    30722
    O83
    ZINC000584905642    		 2 C16 H16 F2 N2 InChI=1S/C16H16F2N2/c1-19
    -9-11-6-7-15-13(8-11)12-4
    -2-3-5-14(12)20(15)10-16(
    17)18/h2-8,16,19H,9-10H2,
    1H3;
    RDPWHUKZFUEICI-UHFFFAOYSA-N    		 CNCc1ccc2n(CC(F)F)c3ccccc3c2c1; c12n(c3c
    (c1cccc2)cc(cc3)CNC)CC(F)F; CNCc1ccc2c(c
    1)c3ccccc3n2CC(F)F    		 1-[9-(2,2-difluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine
    30723
    O84    		 3 C19 H22 N2 O11 P2 InChI=1S/C19H22N2O11P2/c2
    2-17-12(5-4-8-33(24,25)26
    )10-21(18(23)20-17)16-9-1
    4-15(31-16)11-30-19(32-14
    ,34(27,28)29)13-6-2-1-3-7
    -13/h1-7,10,14-16H,8-9,11
    H2,(H,20,22,23)(H2,24,25,
    26)(H2,27,28,29)/b5-4+/t1
    4-,15-,16-,19-/m1/s1;
    TZXVMSWLUKAZDT-PDBOZARJSA-N    		 c1ccc(cc1)[C@]2(OC[C@@H]3[C@H](O2)C[C@@H
    ](O3)N4C=C(C(=O)NC4=O)/C=C/CP(=O)(O)O)P(
    =O)(O)O; O[P](O)(=O)CC=CC1=CN([CH]2C[CH]
    3O[C](OC[CH]3O2)(c4ccccc4)[P](O)(O)=O)C(
    =O)NC1=O; c1ccc(cc1)C2(OCC3C(O2)CC(O3)N4
    C=C(C(=O)NC4=O)C=CCP(=O)(O)O)P(=O)(O)O;
    O[P](O)(=O)C\C=C\C1=CN([C@H]2C[C@H]3O[C@
    ](OC[C@H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)
    NC1=O    		 [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-[(~{E})-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
    30724
    O85    		 1 C10 H12 F N O S InChI=1S/C10H12FNOS/c1-12
    (5-6-14)10(13)8-3-2-4-9(1
    1)7-8/h2-4,7,14H,5-6H2,1H
    3;
    LDKKTSNZLWHURK-UHFFFAOYSA-N    		 CN(CCS)C(=O)c1cccc(c1)F; CN(CCS)C(=O)c1c
    ccc(F)c1    		 3-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
    30725
    O86    		 1 C20 H18 Cl N3 O3 S InChI=1S/C20H18ClN3O3S/c2
    1-17-12-18(24-20(23-17)28
    -13-19(25)26)22-15-7-4-8-
    16(11-15)27-10-9-14-5-2-1
    -3-6-14/h1-8,11-12H,9-10,
    13H2,(H,25,26)(H,22,23,24
    );
    SWNYGRWXDONBNB-UHFFFAOYSA-N    		 OC(=O)CSc1nc(Cl)cc(Nc2cccc(OCCc3ccccc3)c
    2)n1; c1ccc(cc1)CCOc2cccc(c2)Nc3cc(nc(n3
    )SCC(=O)O)Cl    		 2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid
    30726
    O87
    CHEMBL1498723
    ZINC000013598230    		 1 C21 H18 F3 N3 O2 InChI=1S/C21H18F3N3O2/c22
    -21(23,24)14-4-3-5-15(12-
    14)26-8-10-27(11-9-26)20(
    29)17-13-19(28)25-18-7-2-
    1-6-16(17)18/h1-7,12-13H,
    8-11H2,(H,25,28);
    NKHDYQSOEVSMNT-UHFFFAOYSA-N    		 O=C(C1=CC(=O)Nc2ccccc21)N1CCN(CC1)c1cc(c
    cc1)C(F)(F)F; FC(F)(F)c1cccc(c1)N2CCN(CC
    2)C(=O)C3=CC(=O)Nc4ccccc34; c1ccc2c(c1)C
    (=CC(=O)N2)C(=O)N3CCN(CC3)c4cccc(c4)C(F)
    (F)F    		 4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}quinolin-2(1H)-one
    30727
    O88    		 8 C19 H17 N O8 S2 InChI=1S/C19H17NO8S2/c21-
    16-7-5-14(9-18(16)23)29(2
    5,26)13-3-1-12(2-4-13)11-
    20-30(27,28)15-6-8-17(22)
    19(24)10-15/h1-10,20-24H,
    11H2;
    ZBQJJGXTFOWIRF-UHFFFAOYSA-N    		 c1cc(ccc1CNS(=O)(=O)c2ccc(c(c2)O)O)S(=O)
    (=O)c3ccc(c(c3)O)O; Oc1ccc(cc1O)[S](=O)(
    =O)NCc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3
    ; Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(cc1)S(=O)
    (=O)c1cc(O)c(O)cc1    		 N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3,4-dihydroxybenzene-1-sulfonamide
    30728
    O89    		 0 C18 H20 N3 S InChI=1S/C18H20N3S/c1-13-
    5-10-16-17(11-13)22-18(21
    (16)4)19-12-14-6-8-15(9-7
    -14)20(2)3/h5-12H,1-4H3/q
    +1;
    YMJKNBJZXPYPNA-UHFFFAOYSA-N    		 Cc1ccc2c(c1)sc([n+]2C)/N=C/c3ccc(cc3)N(C
    )C; Cc1ccc2c(c1)sc([n+]2C)N=Cc3ccc(cc3)N
    (C)C; CN(C)c1ccc(cc1)C=Nc2sc3cc(C)ccc3[n
    +]2C    		 4-[(~{E})-(3,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-~{N},~{N}-dimethyl-aniline
    30729
    O8A
    CHEMBL1234899
    ZINC000058639005    		 1 C17 H14 F3 N3 O2 S InChI=1S/C17H14F3N3O2S/c1
    -9-21-12-8-11(25-17(18,19
    )20)4-5-13(12)23(9)15-7-6
    -14(26-15)16(24)22-10-2-3
    -10/h4-8,10H,2-3H2,1H3,(H
    ,22,24);
    ACFOZQUWTKSSQQ-UHFFFAOYSA-N    		 Cc1nc2cc(ccc2n1c3ccc(s3)C(=O)NC4CC4)OC(F
    )(F)F; Cc1nc2cc(OC(F)(F)F)ccc2n1c3sc(cc3
    )C(=O)NC4CC4; FC(F)(F)Oc4cc3nc(n(c1sc(cc
    1)C(=O)NC2CC2)c3cc4)C    		 N-cyclopropyl-5-[2-methyl-5-(trifluoromethoxy)-1H-benzimidazol-1-yl]thiophene-2-carboxamide
    30730
    O8B
    CHEMBL1612418
    ZINC000000843683    		 1 C22 H20 N4 O2 InChI=1S/C22H20N4O2/c1-15
    -7-10-18(11-8-15)26-24-19
    -12-9-17(13-20(19)25-26)2
    3-22(27)14-28-21-6-4-3-5-
    16(21)2/h3-13H,14H2,1-2H3
    ,(H,23,27);
    LKAZLKLHUAIYCE-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2nc3ccc(cc3n2)NC(=O)COc4cccc
    c4C; Cc1ccc(cc1)n2nc3ccc(NC(=O)COc4ccccc
    4C)cc3n2; O=C(Nc1ccc2nn(nc2c1)c3ccc(cc3)
    C)COc4ccccc4C    		 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamide
    30731
    O8C
    CHEMBL482278
    ZINC000000159092    		 2 C8 H7 N O InChI=1S/C8H7NO/c1-10-8-4
    -2-7(6-9)3-5-8/h2-5H,1H3;
    XDJAAZYHCCRJOK-UHFFFAOYSA-N    		 COc1ccc(cc1)C#N 4-methoxybenzenecarbonitrile
    30732
    O8D    		 0 C30 H39 N3 O7 InChI=1S/C30H39N3O7/c1-5-
    8-21-11-12-26(36)31-13-6-
    9-20(4)15-22(34)16-23(35)
    17-27-32-24(18-39-27)29(3
    7)33-14-7-10-25(33)30(38)
    40-28(21)19(2)3/h5-6,9,11
    -12,15,18-19,21-22,25,28,
    34H,1,7-8,10,13-14,16-17H
    2,2-4H3,(H,31,36)/b9-6+,1
    2-11+,20-15+/t21-,22-,25-
    ,28-/m1/s1;
    KIBQNEPECLKTQL-NJRJPMQWSA-N    		 CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(CC(
    =O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1CC=C)
    n3; CC1=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C
    (=O)OC(C(C=CC(=O)NCC=C1)CC=C)C(C)C)O; C/
    C/1=C\[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C
    @@H]3C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC\C=
    C1)CC=C)C(C)C)O; CC(C)[C@H]1OC(=O)[C@H]2
    CCCN2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(C)/C
    =C/CNC(=O)/C=C/[C@H]1CC=C)n3; C2(CC(Cc1n
    c(co1)C(N3C(C(OC(C(C)C)C(C=CC(=O)NCC=CC(
    =C2)C)C/C=C)=O)CCC3)=O)=O)O    		 (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
    30733
    O8F    		 8 C25 H21 N O10 S2 InChI=1S/C25H21NO10S2/c27
    -19-7-3-15(9-21(19)29)18-
    11-23(31)24(32)12-25(18)3
    8(35,36)26-13-14-1-4-16(5
    -2-14)37(33,34)17-6-8-20(
    28)22(30)10-17/h1-12,26-3
    2H,13H2;
    NNIYBSBWFCKKLS-UHFFFAOYSA-N    		 c1cc(ccc1CNS(=O)(=O)c2cc(c(cc2c3ccc(c(c3
    )O)O)O)O)S(=O)(=O)c4ccc(c(c4)O)O; O=S(=O
    )(NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1
    cc(O)c(O)cc1c1ccc(O)c(O)c1; Oc1ccc(cc1O)
    c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S]
    (=O)(=O)c4ccc(O)c(O)c4    		 (1P)-N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
    30734
    O8G
    CHEMBL1234900
    ZINC000058631872    		 1 C13 H14 N6 O2 S InChI=1S/C13H14N6O2S/c14-
    18-15-8-11(20)19-5-3-9(4-
    6-19)13-16-12(17-21-13)10
    -2-1-7-22-10/h1-2,7,9H,3-
    6,8H2;
    RJFYHVFZGWNOBV-UHFFFAOYSA-N    		 [N-]=[N+]=NCC(=O)N1CCC(CC1)c2onc(n2)c3sc
    cc3; c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CN
    =[N+]=[N-]; [N-]=[N+]=N\CC(=O)N3CCC(c1on
    c(n1)c2sccc2)CC3    		 1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine;
    2-azido-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-ethanone
    30735
    O8H
    CHEMBL1234901
    ZINC000058638413    		 1 C22 H22 I N7 O4 S2 InChI=1S/C22H22IN7O4S2/c2
    3-16-3-5-18(6-4-16)36(32,
    33)24-12-17-13-30(28-26-1
    7)14-20(31)29-9-7-15(8-10
    -29)22-25-21(27-34-22)19-
    2-1-11-35-19/h1-6,11,13,1
    5,24H,7-10,12,14H2;
    WXICWMCKWJCJBV-UHFFFAOYSA-N    		 c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)Cn4cc(n
    n4)CNS(=O)(=O)c5ccc(cc5)I; Ic1ccc(cc1)S(
    =O)(=O)NCc2nnn(c2)CC(=O)N5CCC(c3onc(n3)c
    4sccc4)CC5; Ic1ccc(cc1)[S](=O)(=O)NCc2cn
    (CC(=O)N3CCC(CC3)c4onc(n4)c5sccc5)nn2    		 4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]benzenesulfonamide
    30736
    O8I    		 12 C7 H11 N O4 InChI=1S/C7H11NO4/c1-3-5(
    9)6(8-11)7(10)12-4-2/h11H
    ,3-4H2,1-2H3/b8-6-;
    FOGXVRUMMPWXRL-VURMDHGXSA-N    		 CCOC(=O)\C(=N/O)C(=O)CC; CCOC(=O)C(=NO)C
    (=O)CC; CCC(=O)/C(=N/O)/C(=O)OCC; CCC(=O
    )C(=NO)C(=O)OCC    		 ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate;
    ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate
    30737
    O8J
    CHEMBL2105600    		 0 C28 H37 N3 O7 InChI=1S/C28H37N3O7/c1-17
    (2)26-19(4)9-10-24(34)29-
    11-5-7-18(3)13-20(32)14-2
    1(33)15-25-30-22(16-37-25
    )27(35)31-12-6-8-23(31)28
    (36)38-26/h5,7,9-10,13,16
    -17,19-20,23,26,32H,6,8,1
    1-12,14-15H2,1-4H3,(H,29,
    34)/b7-5+,10-9+,18-13+/t1
    9-,20-,23-,26-/m1/s1;
    JOOMGSFOCRDAHL-WPZKFCHQSA-N    		 CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C
    C(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C
    @H]1C)n3; C2(=CC(CC(Cc1nc(co1)C(N3C(C(=O
    )OC(C(C=CC(NCC=C2)=O)C)C(C)C)CCC3)=O)=O)
    O)C; CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(c
    o2)C(=O)N3CCCC3C(=O)OC1C(C)C)O)C; C[C@@H
    ]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2n
    c(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)
    C)O)/C; CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c
    3coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[C
    H]1C)n3    		 (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
    30738
    O8K    		 0 C17 H28 O3 InChI=1S/C17H28O3/c1-13-1
    0-11-15(18)8-6-4-5-7-9-16
    (20-3)17(19)14(2)12-13/h7
    ,9,12,14,16-17,19H,4-6,8,
    10-11H2,1-3H3/b9-7+,13-12
    -/t14-,16+,17+/m1/s1;
    GNVGUUJMZICZND-YFFRELIDSA-N    		 CO[CH]1C=CCCCCC(=O)CCC(=C[CH](C)[CH]1O)C
    ; CC1C=C(CCC(=O)CCCCC=CC(C1O)OC)C; CO[C@
    H]1\C=C\CCCCC(=O)CCC(=C\[C@@H](C)[C@@H]1
    O)/C; C[C@@H]1/C=C(\CCC(=O)CCCC/C=C/[C@@
    H]([C@H]1O)OC)/C; O=C1CCCCC=CC(OC)C(O)C(
    C=C(CC1)C)C    		 (4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one
    30739
    O8L    		 1 C18 H18 Cl N3 O3 InChI=1S/C18H18ClN3O3/c1-
    10-3-4-20-9-15(10)21-18(2
    4)11(2)12-5-13(19)7-14(6-
    12)25-17-8-16(23)22-17/h3
    -7,9,11,17H,8H2,1-2H3,(H,
    21,24)(H,22,23)/t11-,17+/
    m0/s1;
    NGODSAZXSLLARZ-APPDUMDISA-N    		 Cc1ccncc1NC(=O)C(C)c1cc(Cl)cc(OC2CC(=O)N
    2)c1; Cc1ccncc1NC(=O)[C@@H](C)c2cc(cc(c2
    )Cl)O[C@@H]3CC(=O)N3; C[C@H](C(=O)Nc1cnc
    cc1C)c2cc(Cl)cc(O[C@@H]3CC(=O)N3)c2; Cc1
    ccncc1NC(=O)C(C)c2cc(cc(c2)Cl)OC3CC(=O)N
    3; C[CH](C(=O)Nc1cnccc1C)c2cc(Cl)cc(O[CH
    ]3CC(=O)N3)c2    		 (2S)-2-(3-chloro-5-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-N-(4-methylpyridin-3-yl)propanamide
    30740
    O8M
    CHEMBL460913
    ZINC000040393278    		 2 C14 H21 N7 O4 InChI=1S/C14H21N7O4/c1-6-
    19-9-12(16)17-5-18-13(9)2
    1(6)14-11(24)10(23)7(25-1
    4)3-20(2)4-8(15)22/h5,7,1
    0-11,14,23-24H,3-4H2,1-2H
    3,(H2,15,22)(H2,16,17,18)
    /t7-,10-,11-,14-/m1/s1;
    IRWBMXVMEDHEJW-FRJWGUMJSA-N    		 Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CC(=O)N)O
    )O)N; Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]
    ([C@H](O3)C[N@@](C)CC(=O)N)O)O)N; CN(C[C
    H]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc
    23)CC(N)=O; O=C(N)CN(C)CC3OC(n2c(nc1c(nc
    nc12)N)C)C(O)C3O; CN(C[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O)n2c(C)nc3c(N)ncnc23)CC(N)=O    		 2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide;
    5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine
    30741
    O8N
    CHEMBL1951714
    DB11220
    ZINC000008221075    		 1 C28 H58 O InChI=1S/C28H58O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17-18-19-20-21-22-
    23-24-25-26-27-28-29/h29H
    ,2-28H2,1H3;
    CNNRPFQICPFDPO-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCCCCO octacosan-1-ol
    30742
    O8O    		 8 C25 H19 N O10 S2 InChI=1S/C25H19NO10S2/c27
    -19-6-5-15(7-20(19)28)37(
    33,34)14-3-1-13(2-4-14)12
    -26-18-10-23(31)21(29)8-1
    6(18)17-9-22(30)24(32)11-
    25(17)38(26,35)36/h1-11,2
    7-32H,12H2;
    BAXWNPHATMCEIN-UHFFFAOYSA-N    		 c1cc(ccc1CN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=
    O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O; Oc1cc
    c(cc1O)[S](=O)(=O)c2ccc(CN3c4cc(O)c(O)cc
    4c5cc(O)c(O)cc5[S]3(=O)=O)cc2; Oc1cc(ccc
    1O)S(=O)(=O)c1ccc(cc1)CN1c2cc(O)c(O)cc2c
    2cc(O)c(O)cc2S1(=O)=O    		 (10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
    30743
    O8P    		 0 C34 H40 Br N5 O9 InChI=1S/C34H40BrN5O9/c1-
    20-6-4-11-37-29(43)9-8-21
    (2)31(22(3)18-48-34(46)38
    -23-10-12-36-28(35)15-23)
    49-33(45)27-7-5-13-40(27)
    32(44)26-19-47-30(39-26)1
    7-25(42)16-24(41)14-20/h4
    ,6,8-10,12,14-15,19,21-22
    ,24,27,31,41H,5,7,11,13,1
    6-18H2,1-3H3,(H,37,43)(H,
    36,38,46)/b6-4+,9-8+,20-1
    4+/t21-,22-,24-,27-,31+/m
    1/s1;
    DVPGDVCEDLKOOR-IUBPLUFBSA-N    		 C[C@H](COC(=O)Nc1ccnc(Br)c1)[C@H]2OC(=O)
    [C@H]3CCCN3C(=O)c4coc(CC(=O)C[C@H](O)/C=
    C(C)/C=C/CNC(=O)/C=C/[C@H]2C)n4; C[C@@H]
    1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc
    (co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1[C@H]
    (C)COC(=O)Nc4ccnc(c4)Br)O)/C; C[CH](COC(
    =O)Nc1ccnc(Br)c1)[CH]2OC(=O)[CH]3CCCN3C(
    =O)c4coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C
    =C[CH]2C)n4; C3(CC(Cc1nc(co1)C(N4C(C(=O)
    OC(C(COC(Nc2cc(Br)ncc2)=O)C)C(C=CC(NCC=C
    C(=C3)C)=O)C)CCC4)=O)=O)O; CC1C=CC(=O)NC
    C=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(=
    O)OC1C(C)COC(=O)Nc4ccnc(c4)Br)O)C    		 (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl (2-bromopyridin-4-yl)carbamate
    30744
    O8Q
    CHEMBL4764177    		 1 C36 H41 Cl N6 O3 InChI=1S/C36H41ClN6O3/c37
    -29-18-13-26(14-19-29)21-
    22-39-36(46)32(20-15-25-7
    -3-1-4-8-25)42-34(44)28-1
    6-11-27(12-17-28)23-40-35
    (45)31-24-41-43(33(31)38)
    30-9-5-2-6-10-30/h2,5-6,9
    -14,16-19,24-25,32H,1,3-4
    ,7-8,15,20-23,38H2,(H,39,
    46)(H,40,45)(H,42,44)/t32
    -/m0/s1;
    ODDDHFFTESWGNQ-YTTGMZPUSA-N    		 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=
    O)NC(CCC4CCCCC4)C(=O)NCCc5ccc(cc5)Cl)N;
    Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC
    3CCCCC3)C(=O)NCCc4ccc(Cl)cc4)c5ccccc5; N
    c1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CC
    C3CCCCC3)C(=O)NCCc4ccc(Cl)cc4)c5ccccc5;
    c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=
    O)N[C@@H](CCC4CCCCC4)C(=O)NCCc5ccc(cc5)C
    l)N    		 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    30745
    O8R    		 16 C7 H11 N O5 InChI=1S/C7H11NO5/c1-5(9)
    6(8-11)7(10)13-4-3-12-2/h
    11H,3-4H2,1-2H3/b8-6-;
    QNWLIKDDTJMEGE-VURMDHGXSA-N    		 COCCOC(=O)\C(=N/O)C(C)=O; COCCOC(=O)C(=N
    O)C(C)=O; CC(=O)C(=NO)C(=O)OCCOC; CC(=O)
    /C(=N/O)/C(=O)OCCOC    		 2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate;
    2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate
    30746
    O8S    		 0 C36 H41 F3 N4 O9 InChI=1S/C36H41F3N4O9/c1-
    21-6-4-14-40-30(46)13-8-2
    2(2)32(23(3)19-51-35(49)4
    1-25-11-9-24(10-12-25)36(
    37,38)39)52-34(48)29-7-5-
    15-43(29)33(47)28-20-50-3
    1(42-28)18-27(45)17-26(44
    )16-21/h4,6,8-13,16,20,22
    -23,26,29,32,44H,5,7,14-1
    5,17-19H2,1-3H3,(H,40,46)
    (H,41,49)/b6-4+,13-8+,21-
    16+/t22-,23-,26-,29-,32+/
    m1/s1;
    QSYJCJBWWVFSHG-FJYLNHJQSA-N    		 CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(
    =O)N3CCCC3C(=O)OC1C(C)COC(=O)Nc4ccc(cc4)
    C(F)(F)F)O)C; C[C@@H]1/C=C/C(=O)NC/C=C/C
    (=C/[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@
    H]3C(=O)O[C@@H]1[C@H](C)COC(=O)Nc4ccc(cc
    4)C(F)(F)F)O)/C; C[CH](COC(=O)Nc1ccc(cc1
    )C(F)(F)F)[CH]2OC(=O)[CH]3CCCN3C(=O)c4co
    c(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]2
    C)n4; C[C@H](COC(=O)Nc1ccc(cc1)C(F)(F)F)
    [C@H]2OC(=O)[C@H]3CCCN3C(=O)c4coc(CC(=O)
    C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]2C
    )n4; C2(=CC(CC(Cc1nc(co1)C(N4C(C(=O)OC(C
    (C=CC(NCC=C2)=O)C)C(C)COC(=O)Nc3ccc(C(F)
    (F)F)cc3)CCC4)=O)=O)O)C    		 (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl [4-(trifluoromethyl)phenyl]carbamate
    30747
    O8T
    CHEMBL4749084    		 1 C34 H44 N6 O3 InChI=1S/C34H44N6O3/c35-3
    1-29(23-37-40(31)28-14-8-
    3-9-15-28)33(42)36-22-25-
    16-19-26(20-17-25)32(41)3
    9-30(21-18-24-10-4-1-5-11
    -24)34(43)38-27-12-6-2-7-
    13-27/h3,8-9,14-17,19-20,
    23-24,27,30H,1-2,4-7,10-1
    3,18,21-22,35H2,(H,36,42)
    (H,38,43)(H,39,41)/t30-/m
    0/s1;
    PKDCKOQKRFFVGE-PMERELPUSA-N    		 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=
    O)NC(CCC4CCCCC4)C(=O)NC5CCCCC5)N; Nc1n(n
    cc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCC
    CC3)C(=O)NC4CCCCC4)c5ccccc5; c1ccc(cc1)n
    2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](C
    CC4CCCCC4)C(=O)NC5CCCCC5)N; Nc1n(ncc1C(=
    O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O
    )NC4CCCCC4)c5ccccc5    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    30748
    O8U
    CHEMBL295652
    ZINC000004556034    		 2 C7 H9 N O InChI=1S/C7H9NO/c1-9-7-4-
    2-6(8)3-5-7/h2-5H,8H2,1H3;
    BHAAPTBBJKJZER-UHFFFAOYSA-N    		 COc1ccc(cc1)N; COc1ccc(N)cc1 4-methoxyaniline
    30749
    O8V    		 0 C38 H43 N5 O9 InChI=1S/C38H43N5O9/c1-23
    -8-6-14-39-33(46)13-12-24
    (2)35(25(3)21-51-38(49)42
    -32-17-26-9-4-5-10-27(26)
    20-40-32)52-37(48)31-11-7
    -15-43(31)36(47)30-22-50-
    34(41-30)19-29(45)18-28(4
    4)16-23/h4-6,8-10,12-13,1
    6-17,20,22,24-25,28,31,35
    ,44H,7,11,14-15,18-19,21H
    2,1-3H3,(H,39,46)(H,40,42
    ,49)/b8-6+,13-12+,23-16+/
    t24-,25+,28-,31-,35+/m1/s
    1;
    TZVIVTYQVAVLJC-VQXLESIQSA-N    		 C[C@@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(
    =O)[C@H]4CCCN4C(=O)c5coc(CC(=O)C[C@H](O)
    /C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5; CC1C
    =CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N
    3CCCC3C(=O)OC1C(C)COC(=O)Nc4cc5ccccc5cn4
    )O)C; C[CH](COC(=O)Nc1cc2ccccc2cn1)[CH]3
    OC(=O)[CH]4CCCN4C(=O)c5coc(CC(=O)C[CH](O
    )C=C(C)C=CCNC(=O)C=C[CH]3C)n5; C[C@@H]1/
    C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc(c
    o2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1[C@@H](
    C)COC(=O)Nc4cc5ccccc5cn4)O)/C; C4(O)C=C(
    C=CCNC(C=CC(C)C(C(C)COC(=O)Nc1ncc2c(c1)c
    ccc2)OC(C3CCCN3C(c5coc(CC(C4)=O)n5)=O)=O
    )=O)C    		 (2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
    30750
    O8W    		 1 C32 H42 N6 O3 InChI=1S/C32H42N6O3/c1-3-
    22(2)36-32(41)28(19-16-23
    -10-6-4-7-11-23)37-30(39)
    25-17-14-24(15-18-25)20-3
    4-31(40)27-21-35-38(29(27
    )33)26-12-8-5-9-13-26/h5,
    8-9,12-15,17-18,21-23,28H
    ,3-4,6-7,10-11,16,19-20,3
    3H2,1-2H3,(H,34,40)(H,36,
    41)(H,37,39)/t22-,28-/m0/
    s1;
    XHAOZPSJXRBUJD-DWACAAAGSA-N    		 CC[C@H](C)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c
    2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2; CC[C
    H](C)NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(C
    NC(=O)c3cnn(c3N)c4ccccc4)cc2; CCC(C)NC(=
    O)C(CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3
    cnn(c3N)c4ccccc4; CC[C@H](C)NC(=O)[C@H](
    CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(
    c3N)c4ccccc4    		 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    30751
    O8X    		 8 C20 H19 N O7 S2 InChI=1S/C20H19NO7S2/c22-
    15-2-1-3-17(12-15)29(25,2
    6)16-6-4-14(5-7-16)10-11-
    21-30(27,28)18-8-9-19(23)
    20(24)13-18/h1-9,12-13,21
    -24H,10-11H2;
    WVXXJFOMKHHPNL-UHFFFAOYSA-N    		 Oc1cccc(c1)[S](=O)(=O)c2ccc(CCN[S](=O)(=
    O)c3ccc(O)c(O)c3)cc2; c1cc(cc(c1)S(=O)(=
    O)c2ccc(cc2)CCNS(=O)(=O)c3ccc(c(c3)O)O)O
    ; Oc1ccc(cc1O)S(=O)(=O)NCCc1ccc(cc1)S(=O
    )(=O)c1cc(O)ccc1    		 3,4-dihydroxy-N-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}benzene-1-sulfonamide
    30752
    O8Y
    CHEMBL280331
    ZINC000001641021    		 4 C6 H12 O InChI=1S/C6H12O/c1-2-3-4-
    5-6-7/h6H,2-5H2,1H3;
    JARKCYVAAOWBJS-UHFFFAOYSA-N    		 CCCCCC=O; C(CC=O)CCC hexanal
    30753
    O8Z
    CHEMBL4784037    		 1 C33 H44 N6 O3 InChI=1S/C33H44N6O3/c1-23
    (2)19-20-35-33(42)29(18-1
    5-24-9-5-3-6-10-24)38-31(
    40)26-16-13-25(14-17-26)2
    1-36-32(41)28-22-37-39(30
    (28)34)27-11-7-4-8-12-27/
    h4,7-8,11-14,16-17,22-24,
    29H,3,5-6,9-10,15,18-21,3
    4H2,1-2H3,(H,35,42)(H,36,
    41)(H,38,40)/t29-/m0/s1;
    LOQKXJXODLGEKL-LJAQVGFWSA-N    		 CC(C)CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2cc
    c(CNC(=O)c3cnn(c3N)c4ccccc4)cc2; CC(C)CC
    NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O
    )c3cnn(c3N)c4ccccc4)cc2; CC(C)CCNC(=O)[C
    @H](CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3
    cnn(c3N)c4ccccc4; CC(C)CCNC(=O)C(CCC1CCC
    CC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4c
    cccc4    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    30754
    O90
    CHEMBL23296
    ZINC000003834054    		 2 C22 H21 Cl F3 N O4 S InChI=1S/C22H21ClF3NO4S/c
    1-2-4-14-17(7-6-15-20(14)
    31-27-21(15)22(24,25)26)3
    0-9-3-10-32-18-8-5-13(11-
    16(18)23)12-19(28)29/h5-8
    ,11H,2-4,9-10,12H2,1H3,(H
    ,28,29);
    TZBRFAASYWFUGK-UHFFFAOYSA-N    		 O=C(O)Cc3ccc(SCCCOc2ccc1c(onc1C(F)(F)F)c
    2CCC)c(Cl)c3; CCCc1c(OCCCSc2ccc(CC(O)=O)
    cc2Cl)ccc3c1onc3C(F)(F)F; CCCc1c(ccc2c1o
    nc2C(F)(F)F)OCCCSc3ccc(cc3Cl)CC(=O)O    		 {3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid
    30755
    O91
    CHEMBL1272023    		 2 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-12
    -5-7-13(8-6-12)20-21-11-1
    5(22-20)18(23)14-9-16(24-
    2)19(26-4)17(10-14)25-3/h
    5-11H,1-4H3,(H,21,22);
    NQHVDNDKHQBFKP-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc
    (C)cc3; Cc1ccc(cc1)c2[nH]cc(n2)C(=O)c3cc
    (c(c(c3)OC)OC)OC; c1c(OC)c(c(cc1C(=O)c2c
    nc(n2)c3ccc(cc3)C)OC)OC    		 [2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
    30756
    O92
    CHEMBL2152252
    ZINC000095575373    		 1 C18 H14 Cl F2 N5 O3 S InChI=1S/C18H14ClF2N5O3S/
    c1-23-18(27)16-17(22)24-8
    -13(25-16)9-5-6-10(19)14(
    7-9)30(28,29)26-12-4-2-3-
    11(20)15(12)21/h2-8,26H,1
    H3,(H2,22,24)(H,23,27);
    GEYLKEHPEKRUTC-UHFFFAOYSA-N    		 CNC(=O)c1nc(cnc1N)c2ccc(Cl)c(c2)[S](=O)(
    =O)Nc3cccc(F)c3F; CNC(=O)c1c(ncc(n1)c2cc
    c(c(c2)S(=O)(=O)Nc3cccc(c3F)F)Cl)N; O=C(
    c1nc(cnc1N)c2ccc(Cl)c(c2)S(=O)(=O)Nc3ccc
    c(F)c3F)NC    		 3-AMINO-6-{4-CHLORO-3-[(2,3-DIFLUOROPHENYL)SULFAMOYL]PHENYL}-N-METHYLPYRAZINE-2-CARBOXAMIDE
    30757
    O93    		 6 C12 H27 B N2 O5 InChI=1S/C12H27BN2O5/c1-1
    5(2)8-10-4-3-9(5-6-13(18,
    19)20)7-12(10,14)11(16)17
    /h9-10,18-19H,3-8,14,20H2
    ,1-2H3,(H,16,17)/q+1/t9-,
    10-,12+/m0/s1;
    MIFIXLBUGCLQNB-JBLDHEPKSA-N    		 B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)C)([OH2+])
    (O)O; CN(C)C[CH]1CC[CH](CC[B](O)(O)[OH2+
    ])C[C]1(N)C(O)=O; B(CC[C@@H]1CC[C@H]([C@
    ](C1)(C(=O)O)N)CN(C)C)([OH2+])(O)O; CN(C
    )C[C@@H]1CC[C@@H](CC[B](O)(O)[OH2+])C[C@
    ]1(N)C(O)=O    		 2-[(1~{R},3~{R},4~{S})-3-azanyl-3-carboxy-4-[(dimethylamino)methyl]cyclohexyl]ethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
    30758
    O94    		 2 C19 H19 F N4 O2 InChI=1S/C19H19FN4O2/c20-
    14-5-3-12(4-6-14)10-17(26
    )24-9-1-2-13(11-24)18-15-
    7-8-16(25)21-19(15)23-22-
    18/h3-8,13H,1-2,9-11H2,(H
    2,21,22,23,25)/t13-/m0/s1;
    JKWFFWGCDOMXTH-ZDUSSCGKSA-N    		 Oc1ccc2c([nH]nc2[CH]3CCCN(C3)C(=O)Cc4ccc
    (F)cc4)n1; c1cc(ccc1CC(=O)N2CCC[C@@H](C2
    )c3c4ccc(nc4[nH]n3)O)F; c1cc(ccc1CC(=O)N
    2CCCC(C2)c3c4ccc(nc4[nH]n3)O)F; Oc1ccc2c
    ([nH]nc2[C@H]3CCCN(C3)C(=O)Cc4ccc(F)cc4)
    n1    		 2-(4-fluorophenyl)-1-[(3~{S})-3-(6-oxidanyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone
    30759
    O95
    ZINC000263620879    		 2 C17 H17 F3 N4 O3 S InChI=1S/C17H17F3N4O3S/c1
    -8-9(17(18,19)20)6-10-13(
    12(8)23-26)28-15(22-10)14
    -21-11(7-27-14)16(25)24-4
    -2-3-5-24/h6,11,23,26H,2-
    5,7H2,1H3/t11-/m0/s1;
    PDLYFURAMRBJFN-NSHDSACASA-N    		 Cc1c(cc2c(c1NO)sc(n2)C3=N[C@@H](CO3)C(=O
    )N4CCCC4)C(F)(F)F; Cc1c(cc2c(c1NO)sc(n2)
    C3=NC(CO3)C(=O)N4CCCC4)C(F)(F)F; Cc1c(NO
    )c2sc(nc2cc1C(F)(F)F)C3=N[CH](CO3)C(=O)N
    4CCCC4; Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N
    [C@@H](CO3)C(=O)N4CCCC4; FC(F)(F)c1cc2nc
    (sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4    		 {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
    30760
    O96
    ZINC000058638820    		 1 C19 H17 Cl F3 N3 O4 InChI=1S/C19H17ClF3N3O4/c
    1-2-12(16(27)17(24)28)26-
    18(29)11-6-7-13(14(15(11)
    20)19(21,22)23)30-9-10-5-
    3-4-8-25-10/h3-8,12H,2,9H
    2,1H3,(H2,24,28)(H,26,29)
    /t12-/m0/s1;
    VMSZYKRQEOLBRN-LBPRGKRZSA-N    		 O=C(N)C(=O)C(NC(=O)c2ccc(OCc1ncccc1)c(c2
    Cl)C(F)(F)F)CC; CC[C@@H](C(=O)C(=O)N)NC(
    =O)c1ccc(c(c1Cl)C(F)(F)F)OCc2ccccn2; CCC
    (C(=O)C(=O)N)NC(=O)c1ccc(c(c1Cl)C(F)(F)F
    )OCc2ccccn2; CC[CH](NC(=O)c1ccc(OCc2cccc
    n2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O; CC[C@H](
    NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C
    (=O)C(N)=O    		 N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
    30761
    O97
    CHEMBL5203368    		 1 C17 H14 N2 O2 S2 InChI=1S/C17H14N2O2S2/c18
    -16(20)15-8-11-10(2-1-3-1
    2(11)23-15)13-6-7-14(22-1
    3)17(21)19-9-4-5-9/h1-3,6
    -9H,4-5H2,(H2,18,20)(H,19
    ,21);
    QYQDTYWXMRWCEU-UHFFFAOYSA-N    		 NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NC4CC4)c2c
    1; c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)
    NC4CC4; c1(sc(cc1)C(NC2CC2)=O)c4cccc3c4c
    c(C(N)=O)s3    		 4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide
    30762
    O98
    CHEMBL4789011    		 1 C33 H44 N6 O3 InChI=1S/C33H44N6O3/c1-3-
    26(4-2)37-33(42)29(20-17-
    23-11-7-5-8-12-23)38-31(4
    0)25-18-15-24(16-19-25)21
    -35-32(41)28-22-36-39(30(
    28)34)27-13-9-6-10-14-27/
    h6,9-10,13-16,18-19,22-23
    ,26,29H,3-5,7-8,11-12,17,
    20-21,34H2,1-2H3,(H,35,41
    )(H,37,42)(H,38,40)/t29-/
    m0/s1;
    JZQSHIUOCIDLSA-LJAQVGFWSA-N    		 CCC(CC)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2cc
    c(cc2)CNC(=O)c3cnn(c3N)c4ccccc4; CCC(CC)
    NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=
    O)c3cnn(c3N)c4ccccc4)cc2; CCC(CC)NC(=O)C
    (CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn
    (c3N)c4ccccc4; CCC(CC)NC(=O)[CH](CCC1CCC
    CC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc
    4)cc2    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    30763
    O99    		 8 C19 H17 N O7 S2 InChI=1S/C19H17NO7S2/c21-
    14-2-1-3-16(10-14)28(24,2
    5)15-6-4-13(5-7-15)12-20-
    29(26,27)17-8-9-18(22)19(
    23)11-17/h1-11,20-23H,12H
    2;
    VUAKJQMZHVAFHX-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O
    )c3ccc(c(c3)O)O)O; Oc1cccc(c1)[S](=O)(=O
    )c2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2;
    Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(cc1)S(=O)(=
    O)c1cc(O)ccc1    		 3,4-dihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-1-sulfonamide
    30764
    O9A
    CHEMBL4517118    		 1 C20 H19 F N2 O4 S InChI=1S/C20H19FN2O4S/c1-
    3-27-16-10-13(2)19(21)18(
    12-16)20(24)22-23-28(25,2
    6)17-9-8-14-6-4-5-7-15(14
    )11-17/h4-12,23H,3H2,1-2H
    3,(H,22,24);
    ZHPGBCFNKHBCKG-UHFFFAOYSA-N    		 CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccc3ccc
    cc3c2)F)C; CCOc1cc(C)c(F)c(c1)C(=O)NN[S]
    (=O)(=O)c2ccc3ccccc3c2; c3(C(=O)NNS(c1cc
    2c(cc1)cccc2)(=O)=O)cc(OCC)cc(c3F)C    		 5-ethoxy-2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
    30765
    O9B
    ZINC000001621096    		 4 C7 H13 N O2 InChI=1S/C7H13NO2/c1-8-5-
    3-2-4-6(8)7(9)10/h6H,2-5H
    2,1H3,(H,9,10)/t6-/m1/s1;
    BPSLZWSRHTULGU-ZCFIWIBFSA-N    		 CN1CCCCC1C(=O)O; CN1CCCC[C@@H]1C(O)=O; C
    N1CCCC[C@@H]1C(=O)O; CN1CCCC[CH]1C(O)=O    		 (2~{R})-1-methylpiperidine-2-carboxylic acid
    30766
    O9C    		 2 C18 H15 N5 O2 InChI=1S/C18H15N5O2/c1-2-
    12(10-19-5-1)18-21-14-4-3
    -13-16(17(14)25-18)22-15(
    11-20-13)23-6-8-24-9-7-23
    /h1-5,10-11H,6-9H2;
    LXMGHBPXSOJCIZ-UHFFFAOYSA-N    		 C1CN(CCO1)c2cnc3ccc4nc(oc4c3n2)c5cccnc5;
    c1cc(cnc1)c2nc3ccc4c(c3o2)nc(cn4)N5CCOC
    C5    		 8-morpholin-4-yl-2-pyridin-3-yl-[1,3]oxazolo[5,4-f]quinoxaline
    30767
    O9D
    CHEMBL4443232    		 1 C16 H17 F N2 O4 S InChI=1S/C16H17FN2O4S/c1-
    3-23-12-9-11(2)15(17)14(1
    0-12)16(20)18-19-24(21,22
    )13-7-5-4-6-8-13/h4-10,19
    H,3H2,1-2H3,(H,18,20);
    JKKRGQGRKITOSW-UHFFFAOYSA-N    		 c2(C(=O)NNS(c1ccccc1)(=O)=O)cc(OCC)cc(c2
    F)C; CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=
    O)c2ccccc2; CCOc1cc(c(c(c1)C(=O)NNS(=O)(
    =O)c2ccccc2)F)C    		 5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide
    30768
    O9E    		 0 C30 H38 N8 O2 S2 InChI=1S/C30H38N8O2S2/c1-
    7-12-38-18-22(32-34-38)16
    -36(6)30(40)28-14-26(20(4
    )42-28)24-11-9-10-23(24)2
    5-13-27(41-19(25)3)29(39)
    35(5)15-21-17-37(8-2)33-3
    1-21/h13-14,17-18H,7-12,1
    5-16H2,1-6H3;
    GGDTYYUIMGUGDO-UHFFFAOYSA-N    		 CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)
    c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1; CCC
    n1cc(nn1)CN(C)C(=O)c2cc(c(s2)C)C3=C(CCC3
    )c4cc(sc4C)C(=O)N(C)Cc5cn(nn5)CC    		 ~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide
    30769
    O9F
    CHEMBL401912
    ZINC000000157405    		 2 C9 H10 O2 InChI=1S/C9H10O2/c1-7(10)
    8-3-5-9(11-2)6-4-8/h3-6H,
    1-2H3;
    NTPLXRHDUXRPNE-UHFFFAOYSA-N    		 CC(=O)c1ccc(cc1)OC; COc1ccc(cc1)C(C)=O 1-(4-methoxyphenyl)ethanone
    30770
    O9G
    CHEMBL4581401    		 1 C17 H15 F N4 O3 S InChI=1S/C17H15FN4O3S/c1-
    12-10-13(22-9-5-8-19-22)1
    1-15(16(12)18)17(23)20-21
    -26(24,25)14-6-3-2-4-7-14
    /h2-11,21H,1H3,(H,20,23);
    HKELVRVKFVSBKX-UHFFFAOYSA-N    		 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)n3
    cccn3; c3n(c1cc(c(c(C)c1)F)C(=O)NNS(c2cc
    ccc2)(=O)=O)ncc3; Cc1cc(cc(C(=O)NN[S](=O
    )(=O)c2ccccc2)c1F)n3cccn3    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide
    30771
    O9H    		 2 C22 H33 N2 O4 S InChI=1S/C22H32N2O4S/c1-1
    5(2)18(23-4)12-20(28-16(3
    )26)22-24-19(13-25)21(29-
    22)10-11-27-14-17-8-6-5-7
    -9-17/h5-9,13,15,18,20,22
    -24H,10-12,14H2,1-4H3/p+1
    /t18-,20-,22+/m1/s1;
    PGOBLOKJRKQHRJ-UZKOGDIHSA-O    		 C[NH2+][CH](C[CH](OC(C)=O)[CH]1NC(=C(CCO
    Cc2ccccc2)S1)C=O)C(C)C; C[NH2+][C@H](C[C
    @@H](OC(C)=O)[C@H]1NC(=C(CCOCc2ccccc2)S1
    )C=O)C(C)C; CC(C)C(CC(C1NC(=C(S1)CCOCc2c
    cccc2)C=O)OC(=O)C)[NH2+]C; CC(C)[C@@H](C
    [C@H](C1NC(=C(S1)CCOCc2ccccc2)C=O)OC(=O)
    C)[NH2+]C    		 [(1~{R},3~{R})-1-acetyloxy-1-[4-methanoyl-5-(2-phenylmethoxyethyl)-2,3-dihydro-1,3-thiazol-2-yl]-4-methyl-pentan-3-yl]-methyl-azanium
    30772
    O9I    		 12 C25 H21 N O9 S2 InChI=1S/C25H21NO9S2/c27-
    17-5-3-16(4-6-17)20-12-23
    (30)24(31)13-25(20)37(34,
    35)26-14-15-1-7-18(8-2-15
    )36(32,33)19-9-10-21(28)2
    2(29)11-19/h1-13,26-31H,1
    4H2;
    HSSFPFXEQQQRPL-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3
    ccc(cc3)[S](=O)(=O)c4ccc(O)c(O)c4; O=S(=
    O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c
    1cc(O)c(O)cc1c1ccc(O)cc1; c1cc(ccc1CNS(=
    O)(=O)c2cc(c(cc2c3ccc(cc3)O)O)O)S(=O)(=O
    )c4ccc(c(c4)O)O    		 N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide
    30773
    O9J
    CHEMBL4462062    		 1 C19 H16 F N3 O3 S InChI=1S/C19H16FN3O3S/c1-
    13-11-14(17-9-5-6-10-21-1
    7)12-16(18(13)20)19(24)22
    -23-27(25,26)15-7-3-2-4-8
    -15/h2-12,23H,1H3,(H,22,2
    4);
    MWANLGMUCLJUNG-UHFFFAOYSA-N    		 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)
    c3ccccn3; Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c
    2ccccc2)c3ccccn3; c3ccnc(c2cc(C(=O)NNS(c
    1ccccc1)(=O)=O)c(c(C)c2)F)c3    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyridin-2-yl)benzohydrazide
    30774
    O9K    		 2 C13 H20 N2 O3 S InChI=1S/C13H20N2O3S/c1-8
    (2)11(14-4)5-12(18-9(3)17
    )13-15-10(6-16)7-19-13/h6
    -8,11-12,14H,5H2,1-4H3/t1
    1-,12-/m1/s1;
    QIMGLCHKHZYHQD-VXGBXAGGSA-N    		 CN[C@H](C[C@@H](OC(C)=O)c1scc(C=O)n1)C(C
    )C; CC(C)[C@@H](C[C@H](c1nc(cs1)C=O)OC(=
    O)C)NC; CN[CH](C[CH](OC(C)=O)c1scc(C=O)n
    1)C(C)C; CC(C)C(CC(c1nc(cs1)C=O)OC(=O)C)
    NC    		 [(1~{R},3~{R})-1-(4-methanoyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] ethanoate
    30775
    O9L    		 2 C18 H15 N5 O S InChI=1S/C18H15N5OS/c1-2-
    12(10-19-5-1)18-21-14-4-3
    -13-16(17(14)24-18)22-15(
    11-20-13)23-6-8-25-9-7-23
    /h1-5,10-11H,6-9H2;
    ZJBIEWDRPAVJAY-UHFFFAOYSA-N    		 C1CN(CCS1)c2cnc3ccc4nc(oc4c3n2)c5cccnc5;
    c1cc(cnc1)c2nc3ccc4c(c3o2)nc(cn4)N5CCSC
    C5    		 2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline
    30776
    O9M
    CHEMBL4449359    		 1 C18 H15 F N4 O3 S InChI=1S/C18H15FN4O3S/c1-
    12-10-13(17-20-8-5-9-21-1
    7)11-15(16(12)19)18(24)22
    -23-27(25,26)14-6-3-2-4-7
    -14/h2-11,23H,1H3,(H,22,2
    4);
    ZEILGPBOAJFIRQ-UHFFFAOYSA-N    		 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)
    c3ncccn3; Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c
    2ccccc2)c3ncccn3; c3ccnc(c2cc(C(=O)NNS(c
    1ccccc1)(=O)=O)c(c(C)c2)F)n3    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyrimidin-2-yl)benzohydrazide
    30777
    O9N    		 1 C12 H18 N2 O2 InChI=1S/C12H18N2O2/c1-16
    -12(15)11(14)8-10(13)7-9-
    5-3-2-4-6-9/h2-6,10-11H,7
    -8,13-14H2,1H3/t10-,11-/m
    0/s1;
    GXDWYXRQHBMHOS-QWRGUYRKSA-N    		 COC(=O)[C@H](C[C@H](Cc1ccccc1)N)N; COC(=
    O)C(CC(Cc1ccccc1)N)N; COC(=O)[CH](N)C[CH
    ](N)Cc1ccccc1; COC(=O)[C@@H](N)C[C@@H](N
    )Cc1ccccc1    		 methyl (2~{S},4~{S})-2,4-bis(azanyl)-5-phenyl-pentanoate
    30778
    O9O    		 1 C23 H18 Cl N3 O3 InChI=1S/C23H18ClN3O3/c1-
    29-22-7-4-8-23(27-22)30-1
    9-11-17(24)10-18(12-19)26
    -21(28)9-16-14-25-13-15-5
    -2-3-6-20(15)16/h2-8,10-1
    4H,9H2,1H3,(H,26,28);
    ZJXCDXGMXIYGBJ-UHFFFAOYSA-N    		 COc1cccc(n1)Oc2cc(cc(c2)Cl)NC(=O)Cc3cncc
    4c3cccc4; COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3
    cncc4ccccc34)c2)n1; COc1cccc(Oc2cc(NC(=O
    )Cc3cncc4ccccc43)cc(Cl)c2)n1    		 N-{3-chloro-5-[(6-methoxypyridin-2-yl)oxy]phenyl}-2-(isoquinolin-4-yl)acetamide
    30779
    O9P
    CHEMBL4464572    		 1 C17 H17 F N2 O4 S InChI=1S/C17H17FN2O4S/c1-
    3-9-24-13-10-12(2)16(18)1
    5(11-13)17(21)19-20-25(22
    ,23)14-7-5-4-6-8-14/h3-8,
    10-11,20H,1,9H2,2H3,(H,19
    ,21);
    FEYQZXJYMGGAIM-UHFFFAOYSA-N    		 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)OC
    C=C; Cc1cc(OCC=C)cc(c1F)C(=O)NN[S](=O)(=
    O)c2ccccc2; [C@H](=C)COc2cc(C(=O)NNS(c1c
    cccc1)(=O)=O)c(c(C)c2)F    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide
    30780
    O9Q
    CHEMBL3781227
    ZINC000653729309    		 1 C16 H12 O4 InChI=1S/C16H12O4/c1-9-3-
    2-4-10(5-9)14-8-13(19)16-
    12(18)6-11(17)7-15(16)20-
    14/h2-8,17-18H,1H3;
    IGTBSDZAEVYRPZ-UHFFFAOYSA-N    		 Cc1cccc(c1)C2=CC(=O)c3c(O)cc(O)cc3O2; Cc
    1cccc(c1)C2=CC(=O)c3c(cc(cc3O2)O)O    		 2-(3-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one
    30781
    O9R    		 8 C25 H21 N O8 S2 InChI=1S/C25H21NO8S2/c27-
    18-8-6-17(7-9-18)22-13-23
    (29)24(30)14-25(22)36(33,
    34)26-15-16-4-10-20(11-5-
    16)35(31,32)21-3-1-2-19(2
    8)12-21/h1-14,26-30H,15H2;
    GAYXUPABCIZYGF-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3
    ccc(cc3)[S](=O)(=O)c4cccc(O)c4; c1cc(cc(
    c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3cc(c(
    cc3c4ccc(cc4)O)O)O)O; O=S(=O)(NCc1ccc(cc
    1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)cc1c1c
    cc(O)cc1    		 4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
    30782
    O9S
    CHEMBL4513861    		 1 C17 H19 F N2 O4 S InChI=1S/C17H19FN2O4S/c1-
    11(2)24-13-9-12(3)16(18)1
    5(10-13)17(21)19-20-25(22
    ,23)14-7-5-4-6-8-14/h4-11
    ,20H,1-3H3,(H,19,21);
    REQXSAOLNCUPGK-UHFFFAOYSA-N    		 C(=O)(c1c(c(cc(c1)OC(C)C)C)F)NNS(c2ccccc
    2)(=O)=O; CC(C)Oc1cc(C)c(F)c(c1)C(=O)NN[
    S](=O)(=O)c2ccccc2; Cc1cc(cc(c1F)C(=O)NN
    S(=O)(=O)c2ccccc2)OC(C)C    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(propan-2-yl)oxy]benzohydrazide
    30783
    O9T
    CHEMBL182262
    ZINC000028360254    		 1 C16 H12 O4 InChI=1S/C16H12O4/c1-9-2-
    4-10(5-3-9)14-8-13(19)16-
    12(18)6-11(17)7-15(16)20-
    14/h2-8,17-18H,1H3;
    PXFZXOXUQVAZOV-UHFFFAOYSA-N    		 Cc1ccc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O; Cc
    1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2    		 2-(4-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one
    30784
    O9U    		 1 C18 H16 Cl N O2 InChI=1S/C18H16ClNO2/c19-
    15-7-6-14(12-20-9-8-16(21
    )11-18(20)22)17(10-15)13-
    4-2-1-3-5-13/h1-7,10-11,2
    1H,8-9,12H2;
    KDZNNGBVIZWMEE-UHFFFAOYSA-N    		 OC1=CC(=O)N(CC1)Cc2ccc(Cl)cc2c3ccccc3; C
    lc1ccc(CN2CCC(O)=CC2=O)c(c1)c1ccccc1; c1
    ccc(cc1)c2cc(ccc2CN3CCC(=CC3=O)O)Cl    		 1-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyridin-2(1H)-one
    30785
    O9V
    CHEMBL4560554    		 1 C17 H19 F N2 O4 S InChI=1S/C17H19FN2O4S/c1-
    3-9-24-13-10-12(2)16(18)1
    5(11-13)17(21)19-20-25(22
    ,23)14-7-5-4-6-8-14/h4-8,
    10-11,20H,3,9H2,1-2H3,(H,
    19,21);
    GOFZTZBCDBZRIA-UHFFFAOYSA-N    		 CCCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2
    )F)C; C(=O)(c1c(c(cc(c1)OCCC)C)F)NNS(c2c
    cccc2)(=O)=O; CCCOc1cc(C)c(F)c(c1)C(=O)N
    N[S](=O)(=O)c2ccccc2    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide
    30786
    O9W
    CHEMBL4790845    		 1 C24 H26 Cl F N6 O InChI=1S/C24H26ClFN6O/c1-
    17-14-30(15-19-3-8-23(26)
    9-4-19)11-12-31(17)24(33)
    10-6-20-5-7-22(25)13-21(2
    0)16-32-28-18(2)27-29-32/
    h3-10,13,17H,11-12,14-16H
    2,1-2H3/b10-6+/t17-/m1/s1;
    VZLIOCMTERNIPD-DKISHCGFSA-N    		 C[C@@H]1CN(CCN1C(=O)/C=C/c2ccc(Cl)cc2Cn3
    nnc(C)n3)Cc4ccc(F)cc4; Cc1nnn(n1)Cc2cc(c
    cc2/C=C/C(=O)N3CCN(C[C@H]3C)Cc4ccc(cc4)F
    )Cl; C[CH]1CN(CCN1C(=O)C=Cc2ccc(Cl)cc2Cn
    3nnc(C)n3)Cc4ccc(F)cc4; Cc1nnn(n1)Cc2cc(
    ccc2C=CC(=O)N3CCN(CC3C)Cc4ccc(cc4)F)Cl    		 (~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one
    30787
    O9X    		 1 C10 H12 F2 N2 O2 InChI=1S/C10H12F2N2O2/c1-
    6-3-4-13-5-8(6)14-9(15)7(
    2)16-10(11)12/h3-5,7,10H,
    1-2H3,(H,14,15)/t7-/m1/s1;
    XVSORZZOZIKMAO-SSDOTTSWSA-N    		 Cc1ccncc1NC(=O)C(C)OC(F)F; O=C(Nc1cnccc1
    C)C(C)OC(F)F; Cc1ccncc1NC(=O)[C@@H](C)OC
    (F)F; C[CH](OC(F)F)C(=O)Nc1cnccc1C; C[C@
    @H](OC(F)F)C(=O)Nc1cnccc1C    		 (2R)-2-(difluoromethoxy)-N-(4-methylpyridin-3-yl)propanamide
    30788
    O9Y
    CHEMBL4461380    		 1 C16 H14 F N5 O3 S InChI=1S/C16H14FN5O3S/c1-
    11-9-12(22-18-7-8-19-22)1
    0-14(15(11)17)16(23)20-21
    -26(24,25)13-5-3-2-4-6-13
    /h2-10,21H,1H3,(H,20,23);
    VOTAKFAKQLJZRE-UHFFFAOYSA-N    		 c3(S(NNC(c1c(c(C)cc(c1)n2nccn2)F)=O)(=O)
    =O)ccccc3; Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)
    c2ccccc2)n3nccn3; Cc1cc(cc(C(=O)NN[S](=O
    )(=O)c2ccccc2)c1F)n3nccn3    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(2H-1,2,3-triazol-2-yl)benzohydrazide
    30789
    O9Z
    CHEMBL486407    		 1 C15 H9 F O4 InChI=1S/C15H9FO4/c16-9-3
    -1-8(2-4-9)13-7-12(19)15-
    11(18)5-10(17)6-14(15)20-
    13/h1-7,17-18H;
    XSYORHATJHJUAA-UHFFFAOYSA-N    		 c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)F; Oc
    1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(F)cc3    		 2-(4-fluorophenyl)-5,7-bis(oxidanyl)chromen-4-one
    30790
    OA0    		 16 C12 H8 O6 S InChI=1S/C12H8O6S/c13-6-1
    -2-7-8-4-9(14)10(15)5-12(
    8)19(16,17)18-11(7)3-6/h1
    -5,13-15H;
    XTOJDXLKTMASKC-UHFFFAOYSA-N    		 Oc1ccc2c(O[S](=O)(=O)c3cc(O)c(O)cc23)c1;
    c1cc-2c(cc1O)OS(=O)(=O)c3c2cc(c(c3)O)O;
    Oc1ccc2c3cc(O)c(O)cc3S(=O)(=O)Oc2c1    		 (10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione
    30791
    OA1
    CHEMBL1234904
    DB08314
    ZINC000053683069    		 2 C10 H7 Br N2 O2 InChI=1S/C10H7BrN2O2/c11-
    7-3-1-2-6(4-7)9(14)8-5-13
    -10(12)15-8/h1-5H,(H2,12,
    13);
    YDCMMVTWXORJGO-UHFFFAOYSA-N    		 O=C(c1cccc(Br)c1)c2oc(nc2)N; Nc1oc(cn1)C
    (=O)c2cccc(Br)c2; c1cc(cc(c1)Br)C(=O)c2c
    nc(o2)N    		 (2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE
    30792
    OA2
    CHEMBL1234905
    DB08315
    ZINC000053683073    		 2 C18 H17 N3 O2 InChI=1S/C18H17N3O2/c19-1
    8-20-11-16(23-18)17(22)21
    (12-14-7-3-1-4-8-14)13-15
    -9-5-2-6-10-15/h1-11H,12-
    13H2,(H2,19,20);
    KIJXWOGFYAWTNC-UHFFFAOYSA-N    		 O=C(N(Cc1ccccc1)Cc2ccccc2)c3oc(nc3)N; c1
    ccc(cc1)CN(Cc2ccccc2)C(=O)c3cnc(o3)N; Nc
    1oc(cn1)C(=O)N(Cc2ccccc2)Cc3ccccc3    		 2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE
    30793
    OA3
    DB08316
    ZINC000003999417    		 2 C10 H13 N3 O InChI=1S/C10H13N3O/c1-10(
    2)3-6-8(7(14)4-10)9(11)13
    -5-12-6/h5H,3-4H2,1-2H3,(
    H2,11,12,13);
    DYPFWRCGECJCBK-UHFFFAOYSA-N    		 CC1(Cc2c(c(ncn2)N)C(=O)C1)C; O=C2c1c(ncn
    c1N)CC(C2)(C)C; CC1(C)CC(=O)c2c(N)ncnc2C
    1    		 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
    30794
    OA4
    DB08317    		 1 C15 H14 N4 InChI=1S/C15H14N4/c1-9-11
    (10-5-3-2-4-6-10)7-8-12-1
    3(9)14(16)19-15(17)18-12/
    h2-8H,1H3,(H4,16,17,18,19
    );
    HUCOXWPHDFINIW-UHFFFAOYSA-N    		 Cc1c(ccc2c1c(nc(n2)N)N)c3ccccc3; n3c1c(c
    (c(cc1)c2ccccc2)C)c(nc3N)N; Cc1c(ccc2nc(
    N)nc(N)c12)c3ccccc3    		 5-methyl-6-phenylquinazoline-2,4-diamine
    30795
    OA5
    DB08318
    ZINC000053683076    		 2 C11 H13 N5 O2 InChI=1S/C11H13N5O2/c12-9
    -14-10(13)16-11(15-9)18-7
    -6-17-8-4-2-1-3-5-8/h1-5H
    ,6-7H2,(H4,12,13,14,15,16
    );
    LRQXUZUFSOQMGU-UHFFFAOYSA-N    		 c1ccc(cc1)OCCOc2nc(nc(n2)N)N; Nc1nc(N)nc
    (OCCOc2ccccc2)n1; O(c1nc(nc(n1)N)N)CCOc2
    ccccc2    		 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine
    30796
    OA7
    CHEMBL95293
    ZINC000008576188    		 10 C6 H5 N O3 InChI=1S/C6H5NO3/c8-5-2-1
    -4(3-7-5)6(9)10/h1-3H,(H,
    7,8)(H,9,10);
    BLHCMGRVFXRYRN-UHFFFAOYSA-N    		 c1cc(O)ncc1C(O)=O; c1cc(ncc1C(=O)O)O; OC
    (=O)c1ccc(O)nc1    		 6-hydroxypyridine-3-carboxylic acid;
    6-hydroxynicotinic acid
    30797
    OA8    		 3 C10 H18 N O10 P InChI=1S/C10H18NO10P/c1-4
    (12)11-7-8(14)9(20-5(2)13
    )6(21-10(7)15)3-19-22(16,
    17)18/h6-10,14-15H,3H2,1-
    2H3,(H,11,12)(H2,16,17,18
    )/t6-,7+,8-,9-,10?/m1/s1;
    WZFGOBLYIBEZRF-QWIPYHCPSA-N    		 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)COP
    (=O)(O)O)OC(=O)C)O; CC(=O)N[CH]1[CH](O)O
    [CH](CO[P](O)(O)=O)[CH](OC(C)=O)[CH]1O;
    CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O
    )=O)[C@@H](OC(C)=O)[C@@H]1O; CC(=O)NC1C(
    C(C(OC1O)COP(=O)(O)O)OC(=O)C)O    		 {[(2R,3S,4R,5S,6S)-3-(acetyloxy)-5-acetamido-4,6-dihydroxyoxan-2-yl]methoxy}phosphonic acid
    30798
    OA9
    ZINC000008551948    		 3 C26 H40 N7 O19 P3 S InChI=1S/C26H40N7O19P3S/c
    1-13(8-16(35)36)25(40)56-
    7-6-28-15(34)4-5-29-23(39
    )20(38)26(2,3)10-49-55(46
    ,47)52-54(44,45)48-9-14-1
    9(51-53(41,42)43)18(37)24
    (50-14)33-12-32-17-21(27)
    30-11-31-22(17)33/h8,11-1
    2,14,18-20,24,37-38H,4-7,
    9-10H2,1-3H3,(H,28,34)(H,
    29,39)(H,35,36)(H,44,45)(
    H,46,47)(H2,27,30,31)(H2,
    41,42,43)/b13-8+/t14-,18-
    ,19-,20+,24-/m1/s1;
    LVBVWNJPMXCQJE-CBBDEUQJSA-N    		 CC(=CC(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)
    (C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)O; CC(=CC(O)=O)C(
    =O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](
    O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O[P](O)(O)=O)n2cnc3c(N)ncnc23; C/C(=C\
    C(=O)O)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C
    )(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O; C\C(=C/C(O)=O)C(=O)SCCNC(=O)CCNC(=O
    )[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=
    O)n2cnc3c(N)ncnc23    		 Mesaconyl Coenzme A;
    (~{E})-4-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-3-methyl-4-oxidanylidene-but-2-enoic acid;
    Mesaconyl-CoA;
    2-methylfumaroyl-CoA
    30799
    OAA
    DB02637    		 161 C4 H3 O5 InChI=1S/C4H4O5/c5-2(4(8)
    9)1-3(6)7/h1H2,(H,6,7)(H,
    8,9)/p-1;
    KHPXUQMNIQBQEV-UHFFFAOYSA-M    		 [O-]C(=O)CC(=O)C(=O)O; C(C(=O)C(=O)O)C(=
    O)[O-]; OC(=O)C(=O)CC([O-])=O    		 OXALOACETATE ION
    30800
    OAB    		 3 C10 H18 N O10 P InChI=1S/C10H18NO10P/c1-4
    (12)11-7-9(20-5(2)13)8(14
    )6(21-10(7)15)3-19-22(16,
    17)18/h6-10,14-15H,3H2,1-
    2H3,(H,11,12)(H2,16,17,18
    )/t6-,7+,8-,9-,10?/m1/s1;
    LMXWGHPJIXYEIE-QWIPYHCPSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]1OC(C)=O; CC(=O)N[C@H]1[C@H]([
    C@@H]([C@H](OC1O)COP(=O)(O)O)O)OC(=O)C;
    CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O
    )=O)[C@@H](O)[C@@H]1OC(C)=O; CC(=O)NC1C(
    C(C(OC1O)COP(=O)(O)O)O)OC(=O)C    		 {[(2R,3S,4R,5S,6S)-5-acetamido-3,6-dihydroxy-4-(2-oxopropyl)oxan-2-yl]methoxy}phosphonic acid
    Reference:
    • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
    • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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