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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    31401
    O2M
    CHEMBL4514793
    ZINC000044966995    		 2 C9 H10 N4 O S InChI=1S/C9H10N4OS/c1-6-5
    -15-8(12-6)4-10-9(14)7-2-
    3-11-13-7/h2-3,5H,4H2,1H3
    ,(H,10,14)(H,11,13);
    URRZFISTFWQMHO-UHFFFAOYSA-N    		 N(Cc1nc(C)cs1)C(=O)c2nncc2; Cc1csc(n1)CN
    C(=O)c2ccn[nH]2; Cc1csc(CNC(=O)c2[nH]ncc
    2)n1    		 N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
    31402
    O2N
    CHEMBL3125908
    ZINC000098209252    		 4 C35 H34 N2 O7 InChI=1S/C35H34N2O7/c1-4-
    19-37(21-26-13-18-30-33(4
    4-22-43-30)31(26)35(39)40
    )20-25-7-5-6-8-29(25)34(3
    8)36-32(23-9-14-27(41-2)1
    5-10-23)24-11-16-28(42-3)
    17-12-24/h4-18,32H,1,19-2
    2H2,2-3H3,(H,36,38)(H,39,
    40);
    BHZUDEPAXPIUNZ-UHFFFAOYSA-N    		 COc1ccc(cc1)C(NC(=O)c2ccccc2CN(CC=C)Cc3c
    cc4OCOc4c3C(O)=O)c5ccc(OC)cc5; COc1ccc(c
    c1)C(c2ccc(cc2)OC)NC(=O)c3ccccc3CN(CC=C)
    Cc4ccc5c(c4C(=O)O)OCO5; O=C(NC(c1ccc(OC)
    cc1)c2ccc(OC)cc2)c3ccccc3CN(C/C=C)Cc4ccc
    5OCOc5c4C(=O)O    		 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
    31403
    O2O
    CHEMBL5186962
    ZINC000005174247    		 2 C21 H14 Cl N3 O4 InChI=1S/C21H14ClN3O4/c1-
    12-3-2-4-13(9-12)21-24-18
    -10-14(5-8-19(18)29-21)23
    -20(26)16-11-15(25(27)28)
    6-7-17(16)22/h2-11H,1H3,(
    H,23,26);
    FTQBNTYNRDNARK-UHFFFAOYSA-N    		 Cc1cccc(c1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc
    4Cl)[N+](=O)[O-]; Cc1cccc(c1)c2oc3ccc(NC
    (=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3n2    		 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
    31404
    O2P
    ZINC000000383776    		 1 C15 H15 N O2 InChI=1S/C15H15NO2/c1-10-
    7-8-13(14(17)9-10)16-15(1
    8)12-6-4-3-5-11(12)2/h3-9
    ,17H,1-2H3,(H,16,18);
    JAUMLWIGYIWUPO-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)c2ccccc2C)c(O)c1; Cc1ccc(c(
    c1)O)NC(=O)c2ccccc2C; N(c1ccc(cc1O)C)C(=
    O)c2ccccc2C    		 N-(2-hydroxy-4-methylphenyl)-2-methylbenzamide
    31405
    O2Q
    CHEMBL4096426    		 1 C14 H13 F2 N5 InChI=1S/C14H13F2N5/c1-9-
    17-18-13-5-6-14(19-21(9)1
    3)20(2)8-10-3-4-11(15)12(
    16)7-10/h3-7H,8H2,1-2H3;
    IMVNQFXQGOBNKJ-UHFFFAOYSA-N    		 CN(Cc1ccc(F)c(F)c1)c2ccc3nnc(C)n3n2; Cc1
    nnc2n1nc(cc2)N(C)Cc3ccc(c(c3)F)F    		 ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
    31406
    O2R    		 1 C18 H21 Cl N2 O2 InChI=1S/C18H21ClN2O2/c1-
    3-4-9-23-17-6-5-15(19)10-
    14(17)11-18(22)21-16-12-2
    0-8-7-13(16)2/h5-8,10,12H
    ,3-4,9,11H2,1-2H3,(H,21,2
    2);
    BNLQGZVZNCOJKF-UHFFFAOYSA-N    		 O=C(Nc1cnccc1C)Cc1cc(Cl)ccc1OCCCC; CCCCO
    c1ccc(cc1CC(=O)Nc2cnccc2C)Cl; CCCCOc1ccc
    (Cl)cc1CC(=O)Nc2cnccc2C    		 2-(2-butoxy-5-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide
    31407
    O2S    		 2 C8 H16 O2 S InChI=1S/C8H16O2S/c1-5(2)
    4-7(6(3)11)8(9)10/h5-7,11
    H,4H2,1-3H3,(H,9,10)/t6-,
    7-/m0/s1;
    SKKLDDQIMOJPLA-BQBZGAKWSA-N    		 C[C@@H]([C@H](CC(C)C)C(=O)O)S; CC(C)C[CH
    ]([CH](C)S)C(O)=O; CC(C)C[C@@H]([C@H](C)
    S)C(O)=O; CC(C)CC(C(C)S)C(=O)O    		 (2~{R})-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanoic acid
    31408
    O2T    		 2 C14 H20 N4 O11 P2 S InChI=1S/C14H20N4O11P2S/c
    1-7-10(3-4-28-31(26,27)29
    -30(23,24)25)32-12(14(21,
    22)13(19)20)18(7)6-9-5-16
    -8(2)17-11(9)15/h5,21-22H
    ,3-4,6H2,1-2H3,(H5-,15,16
    ,17,19,20,23,24,25,26,27);
    DVVUFOVKVOOQQB-UHFFFAOYSA-N    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    [O-])=O)sc2C(O)(O)C(O)=O)c(N)n1; Cc1c(sc
    ([n+]1Cc2cnc(nc2N)C)C(C(=O)O)(O)O)CCOP(=
    O)(O)OP(=O)(O)[O-]    		 [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[1,1,2-tris(oxidanyl)-2-oxidanylidene-ethyl]-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate
    31409
    O2U    		 1 C6 H7 N O5 InChI=1S/C6H7NO5/c8-4-1-3
    (2-5(9)10)6(11)7(4)12/h3,
    12H,1-2H2,(H,9,10)/t3-/m0
    /s1;
    SQPSXVPPAZXZCA-VKHMYHEASA-N    		 C1[C@H](C(=O)N(C1=O)O)CC(=O)O; O=C1C(CC(
    =O)O)CC(=O)N1O; C1C(C(=O)N(C1=O)O)CC(=O)
    O; ON1C(=O)C[C@@H](CC(O)=O)C1=O; ON1C(=O
    )C[CH](CC(O)=O)C1=O    		 [(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]acetic acid
    31410
    O2V
    ZINC000263621045    		 0 C8 H16 O2 S InChI=1S/C8H16O2S/c1-5(2)
    4-7(6(3)11)8(9)10/h5-7,11
    H,4H2,1-3H3,(H,9,10)/t6-,
    7-/m1/s1;
    SKKLDDQIMOJPLA-RNFRBKRXSA-N    		 C[C@H]([C@@H](CC(C)C)C(=O)O)S; O=C(O)C(C
    C(C)C)C(S)C; CC(C)C[CH]([CH](C)S)C(O)=O;
    CC(C)CC(C(C)S)C(=O)O; CC(C)C[C@H]([C@@H
    ](C)S)C(O)=O    		 (2S)-4-methyl-2-[(1R)-1-sulfanylethyl]pentanoic acid
    31411
    O2W    		 2 C20 H23 N3 O6 InChI=1S/C20H23N3O6/c1-28
    -14(24)10-29-19(27)22-20-
    8-6-11(7-9-20)15-16(20)18
    (26)23(17(15)25)13-4-2-12
    (21)3-5-13/h2-5,11,15-16H
    ,6-10,21H2,1H3,(H,22,27)/
    t11-,15-,16+,20-/m1/s1;
    PWUNEFYJETTWLK-KCQBUTHOSA-N    		 COC(=O)COC(=O)NC12CCC(CC1)[CH]3[CH]2C(=O
    )N(C3=O)c4ccc(N)cc4; O=C(OC)COC(=O)NC24C
    CC(C1C(=O)N(C(=O)C12)c3ccc(N)cc3)CC4; CO
    C(=O)COC(=O)NC12CCC(CC1)[C@@H]3[C@H]2C(=
    O)N(C3=O)c4ccc(cc4)N; COC(=O)COC(=O)NC12
    CCC(CC1)[C@@H]3[C@H]2C(=O)N(C3=O)c4ccc(N
    )cc4; COC(=O)COC(=O)NC12CCC(CC1)C3C2C(=O
    )N(C3=O)c4ccc(cc4)N    		 methyl ({[(3aR,4R,7R,7aR)-2-(4-aminophenyl)-1,3-dioxooctahydro-4H-4,7-ethanoisoindol-4-yl]carbamoyl}oxy)acetate
    31412
    O2X    		 1 C23 H31 Cl2 N3 O3 InChI=1S/C23H31Cl2N3O3/c2
    4-15-20(29)28-9-5-22(6-10
    -28)13-17(14-22)16-26-21(
    30)23(7-11-31-12-8-23)27-
    19-3-1-18(25)2-4-19/h1-4,
    17,27H,5-16H2,(H,26,30);
    KPSDEBOPURTRLW-UHFFFAOYSA-N    		 ClCC(=O)N1CCC2(CC1)CC(CNC(=O)C3(CCOCC3)N
    c4ccc(Cl)cc4)C2; c1cc(ccc1NC2(CCOCC2)C(=
    O)NCC3CC4(C3)CCN(CC4)C(=O)CCl)Cl    		 ~{N}-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide
    31413
    O2Y    		 1 C8 H7 N O4 S InChI=1S/C8H7NO4S/c10-6(1
    1)4-14-5-2-1-3-9-7(5)8(12
    )13/h1-3H,4H2,(H,10,11)(H
    ,12,13);
    LQCDNBQBBOQQIK-UHFFFAOYSA-N    		 c1cc(c(nc1)C(=O)O)SCC(=O)O; O=C(CSc1c(nc
    cc1)C(=O)O)O; OC(=O)CSc1cccnc1C(O)=O    		 3-[(carboxymethyl)sulfanyl]pyridine-2-carboxylic acid;
    3-(carboxymethylthio)picolinic acid
    31414
    O2Z    		 0 C10 H16 N7 O7 P InChI=1S/C10H16N7O7P/c11-
    10-14-7(16-12)4-8(15-10)1
    7(2-13-4)9-6(19)5(18)3(24
    -9)1-23-25(20,21)22/h2-3,
    5-6,9,18-19H,1,12H2,(H2,2
    0,21,22)(H3,11,14,15,16)/
    t3-,5-,6-,9-/m1/s1;
    QHLBVSKMFFHOCN-UUOKFMHZSA-N    		 NNc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(
    O)=O)[CH](O)[CH]3O; NNc1nc(N)nc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@
    H]3O; c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]
    ([C@H](O3)COP(=O)(O)O)O)O)N)NN; c1nc2c(n
    c(nc2n1C3C(C(C(O3)COP(=O)(O)O)O)O)N)NN    		 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxyphosphinic acid
    31415
    O30
    CHEMBL1234894
    ZINC000058638867    		 1 C22 H28 F3 N5 O2 S InChI=1S/C22H28F3N5O2S/c2
    3-22(24,25)19-13-6-1-3-8-
    15(13)30(29-19)12-17(31)2
    8-21-18(20(32)27-11-5-10-
    26)14-7-2-4-9-16(14)33-21
    /h1-12,26H2,(H,27,32)(H,2
    8,31);
    PLZLSUZBJUOGBC-UHFFFAOYSA-N    		 C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=
    O)NCCCN)C(F)(F)F)C1; NCCCNC(=O)c1c(NC(=O
    )Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14; FC
    (F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc4c(c3C(=
    O)NCCCN)CCCC4    		 N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
    31416
    O31
    CHEMBL3545363
    DB13879
    ZINC000164528615    		 10 C38 H46 F4 N6 O9 S InChI=1S/C38H46F4N6O9S/c1
    -35(2,3)28-32(50)48-19-20
    (17-24(48)30(49)46-37(18-
    21(37)29(39)40)33(51)47-5
    8(53,54)36(4)14-15-36)56-
    31-27(43-22-9-5-6-10-23(2
    2)44-31)38(41,42)13-8-16-
    55-25-11-7-12-26(25)57-34
    (52)45-28/h5-6,8-10,13,20
    -21,24-26,28-29H,7,11-12,
    14-19H2,1-4H3,(H,45,52)(H
    ,46,49)(H,47,51)/b13-8+/t
    20-,21+,24+,25-,26-,28-,3
    7-/m1/s1;
    MLSQGNCUYAMAHD-ITNVBOSISA-N    		 C7(C(C(NS(C1(C)CC1)(=O)=O)=O)(NC(C3CC4Oc
    6c(C(C=CCOC2C(CCC2)OC(=O)NC(C(N3C4)=O)C(
    C)(C)C)(F)F)nc5ccccc5n6)=O)C7)C(F)F; CC(
    C)(C)[CH]1NC(=O)O[CH]2CCC[CH]2OCC=CC(F)(
    F)c3nc4ccccc4nc3O[CH]5C[CH]([N](C5)C1=O)
    C(=O)N[C]6(C[CH]6C(F)F)C(=O)N[S](=O)(=O)
    C7(C)CC7; CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C
    (F)F)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5
    OCC=CC(c6c(nc7ccccc7n6)O4)(F)F)C(C)(C)C;
    CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C(F
    )F)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](N
    C(=O)O[C@@H]5CCC[C@H]5OC/C=C/C(c6c(nc7cc
    ccc7n6)O4)(F)F)C(C)(C)C; CC(C)(C)[C@@H]1
    NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c3n
    c4ccccc4nc3O[C@@H]5C[C@H]([N@](C5)C1=O)C
    (=O)N[C@@]6(C[C@H]6C(F)F)C(=O)N[S](=O)(=
    O)C7(C)CC7    		 Glecaprevir;
    (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide
    31417
    O32    		 1 C22 H21 N5 O2 InChI=1S/C22H21N5O2/c1-13
    (17-10-22(28)24-11-17)29-
    20-9-16(8-19-18(20)4-3-7-
    23-19)15-5-6-21-26-25-14(
    2)27(21)12-15/h3-9,12-13,
    17H,10-11H2,1-2H3,(H,24,2
    8)/t13-,17-/m1/s1;
    SWYIYUTZOKDDCD-CXAGYDPISA-N    		 Cc1nnc2n1cc(cc2)c3cc4c(cccn4)c(c3)OC(C)C
    5CC(=O)NC5; Cc1nnc2n1cc(cc2)c3cc4c(cccn4
    )c(c3)O[C@H](C)[C@@H]5CC(=O)NC5; C[CH](O
    c1cc(cc2ncccc12)c3ccc4nnc(C)n4c3)[CH]5CN
    C(=O)C5; C[C@@H](Oc1cc(cc2ncccc12)c3ccc4
    nnc(C)n4c3)[C@H]5CNC(=O)C5    		 (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
    31418
    O33
    CHEMBL440965
    ZINC000095614822    		 2 C40 H45 N5 O7 S2 InChI=1S/C40H45N5O7S2/c1-
    40(2)36(38(50)44-34-28-14
    -8-7-12-25(28)19-31(34)46
    )45(23-54-40)39(51)35(48)
    29(18-24-10-5-4-6-11-24)4
    3-37(49)30(22-53-3)42-33(
    47)21-52-32-15-9-13-26-20
    -41-17-16-27(26)32/h4-17,
    20,29-31,34-36,46,48H,18-
    19,21-23H2,1-3H3,(H,42,47
    )(H,43,49)(H,44,50)/t29-,
    30-,31+,34-,35-,36+/m0/s1;
    NLPSIHQYIUXYOW-SHJYOGRKSA-N    		 CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2cccc
    c2)NC(=O)[C@H](CSC)NC(=O)COc3cccc4c3ccnc
    4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O)C; CSC[
    C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H]
    (Cc3ccccc3)[C@H](O)C(=O)N4CSC(C)(C)[C@H]
    4C(=O)N[C@@H]5[C@H](O)Cc6ccccc56; CSC[CH
    ](NC(=O)COc1cccc2cnccc12)C(=O)N[CH](Cc3c
    cccc3)[CH](O)C(=O)N4CSC(C)(C)[CH]4C(=O)N
    [CH]5[CH](O)Cc6ccccc56; O=C(NC2c1ccccc1C
    C2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3c
    cncc3ccc4)CSC)Cc5ccccc5)CSC6(C)C; CC1(C(
    N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(
    =O)COc3cccc4c3ccnc4)O)C(=O)NC5c6ccccc6CC
    5O)C    		 (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl- L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
    KNI-10033
    31419
    O34
    ZINC000004102310    		 1 C21 H27 N3 O4 S3 InChI=1S/C21H27N3O4S3/c1-
    20(2,18-24-21(3,10-31-18)
    19(27)28)15(26)12-8-30-17
    (22-12)13-9-29-16(23-13)1
    1-6-4-5-7-14(11)25/h4-7,1
    2-13,15,17,22,25-26H,8-10
    H2,1-3H3,(H,27,28)/t12-,1
    3+,15+,17+,21+/m0/s1;
    JHYVWAMMAMCUIR-NIJJZIDKSA-N    		 CC(C)([CH](O)[CH]1CS[CH](N1)[CH]2CSC(=N2
    )c3ccccc3O)C4=N[C](C)(CS4)C(O)=O; C[C@@]
    1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CS[C@@H](
    N2)[C@H]3CSC(=N3)c4ccccc4O)O)C(=O)O; CC(
    C)([C@H](O)[C@@H]1CS[C@@H](N1)[C@H]2CSC(
    =N2)c3ccccc3O)C4=N[C@](C)(CS4)C(O)=O; N1
    =C(SCC1C2NC(CS2)C(O)C(C3=NC(CS3)(C(O)=O)
    C)(C)C)c4c(O)cccc4; CC1(CSC(=N1)C(C)(C)C
    (C2CSC(N2)C3CSC(=N3)c4ccccc4O)O)C(=O)O    		 yersiniabactin;
    (4S)-2-[(1S)-1-hydroxy-1-{(2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-met hylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
    31420
    O35    		 3 C28 H30 N4 O4 InChI=1S/C28H30N4O4/c1-18
    -10-19(17-32(2)3)12-20(11
    -18)31-28(33)15-25-27(35-
    5)14-22(16-30-25)36-26-8-
    9-29-24-13-21(34-4)6-7-23
    (24)26/h6-14,16H,15,17H2,
    1-5H3,(H,31,33);
    MALCRTBNJLPDJJ-UHFFFAOYSA-N    		 Cc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc3ccnc4c3
    ccc(c4)OC)OC)CN(C)C; COc1ccc2c(Oc3cnc(CC
    (=O)Nc4cc(C)cc(CN(C)C)c4)c(OC)c3)ccnc2c1    		 ~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
    31421
    O36    		 1 C20 H18 N2 O5 InChI=1S/C20H18N2O5/c1-4-
    10-22-19(26)16-11(2)12(8-
    9-13(16)21(3)20(22)27)18(
    25)17-14(23)6-5-7-15(17)2
    4/h1,8-9,23H,5-7,10H2,2-3
    H3;
    ZSZZPZXYAPTIMN-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC#C)C(=O)C3=
    C(CCCC3=O)O; CN1C(=O)N(CC#C)C(=O)c2c(C)c
    (ccc12)C(=O)C3=C(O)CCCC3=O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-prop-2-ynyl-quinazoline-2,4-dione
    31422
    O37    		 1 C29 H31 F N4 O2 InChI=1S/C29H31FN4O2/c1-4
    -33-28-24(19(3)32-34(28)2
    3-11-6-5-7-12-23)25(20-13
    -15-22(30)16-14-20)26(29(
    33)36)31-27(35)21-10-8-9-
    18(2)17-21/h5-6,8-10,13-1
    7,23,25-26H,4,7,11-12H2,1
    -3H3,(H,31,35)/t23-,25+,2
    6+/m1/s1;
    DRGYLPYZJGVISN-AFESJLNVSA-N    		 CCN1c2c(c(nn2C3CCC=CC3)C)C(C(C1=O)NC(=O)
    c4cccc(c4)C)c5ccc(cc5)F; CCN1c2c(c(nn2[C
    @H]3CCC=CC3)C)[C@@H]([C@@H](C1=O)NC(=O)c
    4cccc(c4)C)c5ccc(cc5)F; CCN1C(=O)[C@@H](
    NC(=O)c2cccc(C)c2)[C@@H](c3ccc(F)cc3)c4c
    (C)nn([C@H]5CCC=CC5)c14; CCN1C(=O)[CH](N
    C(=O)c2cccc(C)c2)[CH](c3ccc(F)cc3)c4c(C)
    nn([CH]5CCC=CC5)c14; N(C(c1cc(C)ccc1)=O)
    C2C(=O)N(CC)c4c(C2c3ccc(cc3)F)c(C)nn4C5C
    C=CCC5    		 N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide
    31423
    O38
    ZINC000148768957    		 3 C24 H25 N7 O InChI=1S/C24H25N7O/c1-31-
    16-18(15-27-31)21-9-8-20(
    13-22(21)32-12-11-25)28-2
    3-10-7-17(14-26)24(30-23)
    29-19-5-3-2-4-6-19/h7-10,
    13,15-16,19H,2-6,12H2,1H3
    ,(H2,28,29,30);
    OVHGMKGIRAADEL-UHFFFAOYSA-N    		 N#Cc2ccc(nc2NC1CCCCC1)Nc4cc(OCC#N)c(c3cn
    (nc3)C)cc4; Cn1cc(cn1)c2ccc(cc2OCC#N)Nc3
    ccc(c(n3)NC4CCCCC4)C#N; Cn1cc(cn1)c2ccc(
    Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N    		 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile
    31424
    O39    		 1 C50 H40 Ir N6 O S InChI=1S/C20H20N4OS.2C15H
    10N.Ir/c25-20(8-11-26-15-
    17-4-3-9-21-12-17)24-14-1
    6-6-7-19(23-13-16)18-5-1-
    2-10-22-18;2*1-2-6-12(7-3
    -1)15-11-10-13-8-4-5-9-14
    (13)16-15;/h1-7,9-10,12-1
    3H,8,11,14-15H2,(H,24,25)
    ;2*1-6,8-11H;;
    PZEUMNNZEIBAQI-UHFFFAOYSA-N    		 O=C(NCc1ccc2c3ccccn3[Ir]34(c5ccccc5c5ccc
    6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1
    )CCSCc1cccnc1; c1ccc2c(c1)C=CC3=[N]2[Ir]
    45(c6c3cccc6)(c7ccccc7C8=[N]4c9ccccc9C=C
    8)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(=O)
    CCSCc1cccnc1; O=C(CCSCc1cccnc1)NCc2ccc(n
    c2)c3ccccn3.[Ir](c4ccccc4c5ccc6ccccc6n5)
    c7ccccc7c8ccc9ccccc9n8    		 (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium
    31425
    O3A
    ZINC000062112029    		 3 C12 H16 N2 O InChI=1S/C12H16N2O/c1-14(
    11-5-3-2-4-6-11)12(15)10-
    7-8-13-9-10/h2-6,10,13H,7
    -9H2,1H3/t10-/m0/s1;
    VZIWWLIHHFDZEO-JTQLQIEISA-N    		 CN(C(=O)[C@H]1CCNC1)c2ccccc2; CN(c1ccccc
    1)C(=O)[C@H]2CCNC2; CN(c1ccccc1)C(=O)C2C
    CNC2; CN(C(=O)[CH]1CCNC1)c2ccccc2; N(C(C
    1CCNC1)=O)(c2ccccc2)C    		 (3S)-N-methyl-N-phenylpyrrolidine-3-carboxamide
    31426
    O3B
    ZINC000169745616    		 1 C6 H8 B N O4 S InChI=1S/C6H8BNO4S/c8-13(
    11,12)6-3-1-5(2-4-6)7(9)1
    0/h1-4,9-10H,(H2,8,11,12);
    AKSXQPCIAOIJGP-UHFFFAOYSA-N    		 B(c1ccc(cc1)S(=O)(=O)N)(O)O; N[S](=O)(=O
    )c1ccc(cc1)B(O)O    		 (4-sulfamoylphenyl)boronic acid
    31427
    O3D
    ZINC000019851827    		 8 C9 H13 N O3 S InChI=1S/C9H13NO3S/c11-14
    (12)6-3-10(4-7-14)8-9-2-1
    -5-13-9/h1-2,5H,3-4,6-8H2;
    AEOGPIJVSQTAII-UHFFFAOYSA-N    		 c1cc(oc1)CN2CCS(=O)(=O)CC2; N1(CCS(CC1)(
    =O)=O)Cc2ccco2; O=[S]1(=O)CCN(CC1)Cc2occ
    c2    		 4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione
    31428
    O3E    		 1 C31 H28 N4 O5 InChI=1S/C31H28N4O5/c1-6-
    7-30-35-24-11-8-19(14-23(
    24)31(2,3)40-30)34-29(36)
    17-26-28(38-5)16-21(18-33
    -26)39-27-12-13-32-25-15-
    20(37-4)9-10-22(25)27/h8-
    16,18H,17H2,1-5H3,(H,34,3
    6);
    RBASQIFWXZMGHR-UHFFFAOYSA-N    		 CC#CC1=Nc2ccc(cc2C(O1)(C)C)NC(=O)Cc3c(cc
    (cn3)Oc4ccnc5c4ccc(c5)OC)OC; COc1ccc2c(O
    c3cnc(CC(=O)Nc4ccc5N=C(OC(C)(C)c5c4)C#CC
    )c(OC)c3)ccnc2c1    		 ~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
    31429
    O3F    		 1 C23 H31 Cl2 N3 O3 InChI=1S/C23H31Cl2N3O3/c2
    4-15-20(29)26-16-17-13-22
    (14-17)5-9-28(10-6-22)21(
    30)23(7-11-31-12-8-23)27-
    19-3-1-18(25)2-4-19/h1-4,
    17,27H,5-16H2,(H,26,29);
    FBJDOMAUJAZZCZ-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC4(CC3)CC(C
    4)CNC(=O)CCl)Cl; ClCC(=O)NCC1CC2(CCN(CC2
    )C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1    		 2-chloranyl-~{N}-[[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]methyl]ethanamide
    31430
    O3G
    ZINC000000280823    		 8 C14 H14 F N InChI=1S/C14H14FN/c15-14-
    8-6-13(7-9-14)11-16-10-12
    -4-2-1-3-5-12/h1-9,16H,10
    -11H2;
    SXZSRGKJZKOZRP-UHFFFAOYSA-N    		 N(Cc1ccc(F)cc1)Cc2ccccc2; c1ccc(cc1)CNCc
    2ccc(cc2)F; Fc1ccc(CNCc2ccccc2)cc1    		 N-benzyl-1-(4-fluorophenyl)methanamine
    31431
    O3H
    CHEMBL4460557
    ZINC000086016300    		 2 C19 H21 N5 O S InChI=1S/C19H21N5OS/c25-1
    8-15-5-1-2-6-16(15)21-19(
    22-18)26-14-13-23-9-11-24
    (12-10-23)17-7-3-4-8-20-1
    7/h1-8H,9-14H2,(H,21,22,2
    5);
    AFXJUCILCGBUNX-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)SCCN3CCN(CC3)c4cc
    ccn4; O=C1NC(=Nc2ccccc12)SCCN3CCN(CC3)c4
    ccccn4    		 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one
    31432
    O3I    		 1 C21 H17 Cl F2 N2 O InChI=1S/C21H17ClF2N2O/c1
    -12-5-6-25-11-18(12)26-19
    (27)9-14-7-15(10-16(22)8-
    14)17-4-3-13(2)20(23)21(1
    7)24/h3-8,10-11H,9H2,1-2H
    3,(H,26,27);
    KWOZOQHUQWBGBH-UHFFFAOYSA-N    		 Cc1ccc(c(c1F)F)c2cc(cc(c2)Cl)CC(=O)Nc3cn
    ccc3C; Cc1ccc(c(F)c1F)c2cc(Cl)cc(CC(=O)N
    c3cnccc3C)c2; O=C(Nc1cnccc1C)Cc1cc(cc(Cl
    )c1)c1ccc(C)c(F)c1F    		 2-[(1M)-5-chloro-2',3'-difluoro-4'-methyl[1,1'-biphenyl]-3-yl]-N-(4-methylpyridin-3-yl)acetamide
    31433
    O3J
    ZINC000019609142    		 9 C15 H22 N2 O InChI=1S/C15H22N2O/c1-14(
    18)17-12-10-16(11-13-17)9
    -5-8-15-6-3-2-4-7-15/h2-4
    ,6-7H,5,8-13H2,1H3;
    XQYKCRQRBYLELO-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)CCCc2ccccc2; N2(CCCc1ccc
    cc1)CCN(C(C)=O)CC2; CC(=O)N1CCN(CCCc2ccc
    cc2)CC1    		 1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one
    31434
    O3K    		 16 C12 H24 Br N O InChI=1S/C12H24BrNO/c1-2-
    3-4-5-6-7-8-9-10-14-12(15
    )11-13/h2-11H2,1H3,(H,14,
    15);
    RZTGBAJAVREPOB-UHFFFAOYSA-N    		 CCCCCCCCCCNC(=O)CBr 2-bromanyl-N-decyl-ethanamide;
    2-bromo-N-decyl acetamide (C10)
    31435
    O3L    		 1 C42 H36 Ir N6 O S InChI=1S/C20H20N4OS.2C11H
    8N.Ir/c25-20(8-11-26-15-1
    7-4-3-9-21-12-17)24-14-16
    -6-7-19(23-13-16)18-5-1-2
    -10-22-18;2*1-2-6-10(7-3-
    1)11-8-4-5-9-12-11;/h1-7,
    9-10,12-13H,8,11,14-15H2,
    (H,24,25);2*1-6,8-9H;;
    QMZANNRXXNOPDT-UHFFFAOYSA-N    		 c1ccc2c(c1)C3=[N]([Ir]245(c6ccccc6C7=[N]
    4C=CC=C7)[N]8=CC=CC=C8C9=CC=C(C=[N]59)CN
    C(=O)CCSCc1cccnc1)C=CC=C3; O=C(NCc1ccc2c
    3ccccn3[Ir]34(c5ccccc5c5ccccn53)(c3ccccc
    3c3ccccn34)n2c1)CCSCc1cccnc1; O=C(CCSCc1
    cccnc1)NCc2ccc(nc2)c3ccccn3.[Ir](c4ccccc
    4c5ccccn5)c6ccccc6c7ccccn7    		 (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium
    31436
    O3M
    CHEMBL5307833
    ZINC000000238864    		 7 C16 H17 N O InChI=1S/C16H17NO/c18-16-
    7-5-13(6-8-16)11-17-10-9-
    14-3-1-2-4-15(14)12-17/h1
    -8,18H,9-12H2;
    INQGOEXXFRCTEG-UHFFFAOYSA-N    		 Oc1ccc(CN2CCc3ccccc3C2)cc1; c1ccc2c(c1)C
    CN(C2)Cc3ccc(cc3)O; C(N1CCc2c(C1)cccc2)c
    3ccc(cc3)O    		 4-[(3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenol
    31437
    O3N
    ZINC000095616069    		 12 C31 H38 N2 O7 InChI=1S/C31H38N2O7/c1-2-
    16-33(18-22-10-6-7-11-25(
    22)30(36)32-17-21-8-4-3-5
    -9-21)19-23-12-14-26-29(2
    8(23)31(37)38)39-20-24(40
    -26)13-15-27(34)35/h2,6-7
    ,10-12,14,21,24H,1,3-5,8-
    9,13,15-20H2,(H,32,36)(H,
    34,35)(H,37,38)/t24-/m0/s
    1;
    NZBPOEFEMNTREQ-DEOSSOPVSA-N    		 C=CCN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(
    c3C(=O)O)OC[C@@H](O4)CCC(=O)O; OC(=O)CC[
    C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)
    NCC4CCCCC4)c2C(O)=O; O=C(NCC1CCCCC1)c2cc
    ccc2CN(C/C=C)Cc4ccc3OC(COc3c4C(=O)O)CCC(
    =O)O; C=CCN(Cc1ccccc1C(=O)NCC2CCCCC2)Cc3
    ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O; OC(=O)CC
    [CH]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)
    NCC4CCCCC4)c2C(O)=O    		 (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    31438
    O3O    		 1 C21 H30 Cl2 N4 O2 InChI=1S/C21H30Cl2N4O2/c2
    2-15-19(28)25-10-5-16-6-1
    3-27(14-7-16)20(29)21(8-1
    1-24-12-9-21)26-18-3-1-17
    (23)2-4-18/h1-4,16,24,26H
    ,5-15H2,(H,25,28);
    WTZAOHLMAJAECI-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCNCC2)C(=O)N3CCC(CC3)CCNC(
    =O)CCl)Cl; ClCC(=O)NCCC1CCN(CC1)C(=O)C2(
    CCNCC2)Nc3ccc(Cl)cc3    		 2-chloranyl-~{N}-[2-[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide
    31439
    O3P
    CHEMBL4463793    		 3 C17 H22 N4 O InChI=1S/C17H22N4O/c1-3-1
    7(22)20-15-6-4-5-13(9-15)
    16-11-19-10-14(16)12-21(2
    )8-7-18/h3-6,9-11,19H,1,7
    -8,12,18H2,2H3,(H,20,22);
    HVDMIAFOVVMNJF-UHFFFAOYSA-N    		 CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2; C
    (N)CN(C)Cc2cncc2c1cccc(c1)NC([C@H]=C)=O;
    CN(CCN)Cc1c[nH]cc1c2cccc(c2)NC(=O)C=C    		 N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide
    31440
    O3Q    		 1 C17 H19 N5 O3 InChI=1S/C17H19N5O3/c1-4-
    5-8-22-17(25)14-10(2)11(6
    -7-13(14)19-20-22)15(23)1
    2-9-18-21(3)16(12)24/h6-7
    ,9,18H,4-5,8H2,1-3H3;
    OUDFRWMYZRPLND-UHFFFAOYSA-N    		 CCCCN1C(=O)c2c(c(ccc2N=N1)C(=O)C3=CNN(C3
    =O)C)C; CCCCN1N=Nc2ccc(c(C)c2C1=O)C(=O)C
    3=CNN(C)C3=O    		 3-butyl-5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,2,3-benzotriazin-4-one
    31441
    O3R
    ZINC000022500667    		 1 C13 H13 Cl2 N3 O2 S InChI=1S/C13H13Cl2N3O2S/c
    1-18(8-9-2-4-11(14)12(15)
    6-9)13-5-3-10(7-17-13)21(
    16,19)20/h2-7H,8H2,1H3,(H
    2,16,19,20);
    UMTNBAIWJVAAGI-UHFFFAOYSA-N    		 CN(Cc1ccc(Cl)c(Cl)c1)c1ccc(cn1)S(N)(=O)=
    O; CN(Cc1ccc(c(c1)Cl)Cl)c2ccc(cn2)S(=O)(
    =O)N; CN(Cc1ccc(Cl)c(Cl)c1)c2ccc(cn2)[S]
    (N)(=O)=O    		 6-{[(3,4-dichlorophenyl)methyl](methyl)amino}pyridine-3-sulfonamide
    31442
    O3S
    CHEMBL4544587    		 1 C17 H24 N4 O InChI=1S/C17H24N4O/c1-3-1
    7(22)20-15-6-4-5-13(9-15)
    16-11-19-10-14(16)12-21(2
    )8-7-18/h4-6,9-11,19H,3,7
    -8,12,18H2,1-2H3,(H,20,22
    );
    ZXTYIIDDTFQCGV-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2c[nH]cc2CN(C)CCN; CC
    C(=O)Nc1cc(ccc1)c2c(cnc2)CN(C)CCN    		 N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide
    31443
    O3T    		 1 C21 H26 Cl2 F2 N2 O3 InChI=1S/C21H26Cl2F2N2O3/
    c22-13-18(28)26-14-15-5-1
    1-27(12-6-15)19(29)20(7-9
    -21(24,25)10-8-20)30-17-3
    -1-16(23)2-4-17/h1-4,15H,
    5-14H2,(H,26,28);
    QAGCXBDXMLEBAL-UHFFFAOYSA-N    		 c1cc(ccc1OC2(CCC(CC2)(F)F)C(=O)N3CCC(CC3
    )CNC(=O)CCl)Cl; FC1(F)CCC(CC1)(Oc2ccc(Cl
    )cc2)C(=O)N3CCC(CC3)CNC(=O)CCl    		 2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
    31444
    O3U    		 1 C15 H18 N4 O S InChI=1S/C15H18N4OS/c1-10
    (20)18-13-11(8-16)15(6-4-
    3-5-7-15)12(9-17)14(19-13
    )21-2/h11H,3-7H2,1-2H3,(H
    ,18,19,20)/t11-/m1/s1;
    NZKPFLQQMFCJHQ-LLVKDONJSA-N    		 CSC1=C(C#N)C2(CCCCC2)[CH](C#N)C(=N1)NC(C
    )=O; CSC1=C(C#N)C2(CCCCC2)[C@H](C#N)C(=N
    1)NC(C)=O; CC(=O)NC1=NC(SC)=C(C#N)C2(CCC
    CC2)C1C#N; CC(=O)NC1=NC(=C(C2(C1C#N)CCCC
    C2)C#N)SC    		 N-[(1R)-1,5-dicyano-4-(methylsulfanyl)-3-azaspiro[5.5]undeca-2,4-dien-2-yl]acetamide
    31445
    O3V    		 34 C22 H19 N3 O2 S InChI=1S/C22H19N3O2S/c1-2
    2(2)11-14-17(15(26)12-22)
    18(16-9-6-10-28-16)19-20(
    23-14)24-25(21(19)27)13-7
    -4-3-5-8-13/h3-10,27H,11-
    12H2,1-2H3;
    UAVKPYTVCWRHPL-UHFFFAOYSA-N    		 c31nc5c(c(c1c(n(c2ccccc2)n3)O)c4cccs4)C(
    CC(C)(C5)C)=O; CC1(Cc2c(c(c3c(n2)nn(c3O)
    c4ccccc4)c5cccs5)C(=O)C1)C; CC1(C)CC(=O)
    c2c(C1)nc3nn(c(O)c3c2c4sccc4)c5ccccc5    		 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
    31446
    O3W    		 1 C10 H13 N O S InChI=1S/C10H13NOS/c1-11(
    7-8-13)10(12)9-5-3-2-4-6-
    9/h2-6,13H,7-8H2,1H3;
    YRFYBOKUPNHNTG-UHFFFAOYSA-N    		 CN(CCS)C(=O)c1ccccc1 ~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
    31447
    O3Y    		 6 C24 H20 Cl N3 O2 InChI=1S/C24H20ClN3O2/c1-
    24(2)12-17-20(18(29)13-24
    )19(15-10-6-7-11-16(15)25
    )21-22(26-17)27-28(23(21)
    30)14-8-4-3-5-9-14/h3-11,
    30H,12-13H2,1-2H3;
    RZRIAROHONSNNR-UHFFFAOYSA-N    		 CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5cccc
    c5Cl)C(=O)C1)C; c24nc1CC(C)(C)CC(c1c(c2c
    (n(c3ccccc3)n4)O)c5c(Cl)cccc5)=O; CC1(C)
    CC(=O)c2c(C1)nc3nn(c(O)c3c2c4ccccc4Cl)c5
    ccccc5    		 4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
    31448
    O3Z    		 4 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c1-6
    -10(15)8(3-13-9(4-14)11(1
    6)17)7(2-12-6)5-21-22(18,
    19)20/h2,9,13-15H,3-5H2,1
    H3,(H,16,17)(H2,18,19,20)
    /t9-/m1/s1;
    ODVKKQWXKRZJLG-SECBINFHSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CO)C(O)=O
    )c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CO)C(
    =O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H]
    (CO)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CN[
    CH](CO)C(O)=O)c1O    		 (2~{R})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic acid
    31449
    O40
    ZINC000035872781    		 2 C23 H24 F3 N3 O5 InChI=1S/C23H24F3N3O5/c1-
    3-5-16-18(11-10-17-19(16)
    34-28-20(17)23(24,25)26)3
    3-13-4-12-29(2)22(32)27-1
    5-8-6-14(7-9-15)21(30)31/
    h6-11H,3-5,12-13H2,1-2H3,
    (H,27,32)(H,30,31);
    JBWDFALEPSJCLA-UHFFFAOYSA-N    		 CCCc1c(ccc2c1onc2C(F)(F)F)OCCCN(C)C(=O)N
    c3ccc(cc3)C(=O)O; CCCc1c(OCCCN(C)C(=O)Nc
    2ccc(cc2)C(O)=O)ccc3c1onc3C(F)(F)F; O=C(
    O)c1ccc(cc1)NC(=O)N(C)CCCOc3ccc2c(onc2C(
    F)(F)F)c3CCC    		 4-{[methyl(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)carbamoyl]amino}benzoic acid
    31450
    O41
    CHEMBL4461007
    ZINC000040497334    		 1 C13 H19 N3 O4 S InChI=1S/C13H19N3O4S/c1-2
    1(18,19)16-6-4-10(5-7-16)
    14-13(17)11-8-12(20-15-11
    )9-2-3-9/h8-10H,2-7H2,1H3
    ,(H,14,17);
    KHFWLXQEZOVIGK-UHFFFAOYSA-N    		 C[S](=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3C
    C3; CS(=O)(=O)N1CCC(CC1)NC(=O)c2cc(on2)C
    3CC3; C1N(CCC(C1)NC(=O)c3cc(C2CC2)on3)S(
    C)(=O)=O    		 5-cyclopropyl-N-[1-(methylsulfonyl)piperidin-4-yl]-1,2-oxazole-3-carboxamide
    31451
    O42
    CHEMBL4643115    		 1 C18 H19 N3 O4 S InChI=1S/C18H19N3O4S/c19-
    26(24,25)16-8-6-15(7-9-16
    )18(23)21-12-10-20(11-13-
    21)17(22)14-4-2-1-3-5-14/
    h1-9H,10-13H2,(H2,19,24,2
    5);
    TXDAONSRHLRCLF-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)
    S(=O)(=O)N; N[S](=O)(=O)c1ccc(cc1)C(=O)N
    2CCN(CC2)C(=O)c3ccccc3    		 4-[4-(phenylcarbonyl)piperazin-1-yl]carbonylbenzenesulfonamide
    31452
    O43
    CHEMBL3410080
    ZINC000215991650    		 1 C28 H36 N6 O2 InChI=1S/C28H36N6O2/c35-2
    8(32-23-10-11-23)21-8-6-2
    0(7-9-21)25-18-30-27-24(2
    9-17-19-12-14-36-15-13-19
    )16-26(33-34(25)27)31-22-
    4-2-1-3-5-22/h6-9,16,18-1
    9,22-23,29H,1-5,10-15,17H
    2,(H,31,33)(H,32,35);
    ZOSFYOBMRYUXAN-UHFFFAOYSA-N    		 O=C(NC1CC1)c2ccc(cc2)c3cnc4n3nc(NC5CCCCC
    5)cc4NCC6CCOCC6; c1cc(ccc1c2cnc3n2nc(cc3
    NCC4CCOCC4)NC5CCCCC5)C(=O)NC6CC6; O=C(NC
    1CC1)c2ccc(cc2)c4cnc5c(NCC3CCOCC3)cc(nn4
    5)NC6CCCCC6    		 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide
    31453
    O44
    CHEMBL4855850
    ZINC000584905647    		 3 C25 H27 F N8 O3 S InChI=1S/C25H27FN8O3S/c1-
    2-9-27-24(35)21-15-22(29-
    23-14-20(31-32-23)18-5-6-
    18)30-25(28-21)34-12-10-3
    3(11-13-34)16-17-3-7-19(8
    -4-17)38(26,36)37/h1,3-4,
    7-8,14-15,18H,5-6,9-13,16
    H2,(H,27,35)(H2,28,29,30,
    31,32);
    ZBSPMOBILDLOCV-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(cc1)CN2CCN(CC2)c3nc(C(NCC#
    C)=O)cc(n3)Nc4cc(nn4)C5CC5)F; C#CCNC(=O)
    c1cc(nc(n1)N2CCN(CC2)Cc3ccc(cc3)S(=O)(=O
    )F)Nc4cc(n[nH]4)C5CC5; F[S](=O)(=O)c1ccc
    (CN2CCN(CC2)c3nc(Nc4[nH]nc(c4)C5CC5)cc(n
    3)C(=O)NCC#C)cc1    		 4-[(4-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-6-[(prop-2-yn-1-yl)carbamoyl]pyrimidin-2-yl}piperazin-1-yl)methyl]benzene-1-sulfonyl fluoride
    31454
    O45    		 4 C6 H9 N O4 InChI=1S/C6H9NO4/c1-4(2)3
    -11-7-5(8)6(9)10/h1,3H2,2
    H3,(H,7,8)(H,9,10);
    GDURBQSLKIXQCN-UHFFFAOYSA-N    		 CC(=C)CONC(=O)C(O)=O; CC(=C)CONC(=O)C(=O
    )O    		 2-(2-methylprop-2-enoxyamino)-2-oxidanylidene-ethanoic acid
    31455
    O46
    ZINC000096003851    		 1 C19 H20 F N O3 InChI=1S/C19H20FNO3/c20-1
    6-5-2-4-15(13-16)19(7-9-2
    4-10-8-19)21-18(23)12-14-
    3-1-6-17(22)11-14/h1-6,11
    ,13,22H,7-10,12H2,(H,21,2
    3);
    UQVBMSYLQWGFOX-UHFFFAOYSA-N    		 c1cc(cc(c1)O)CC(=O)NC2(CCOCC2)c3cccc(c3)
    F; O=C(NC1(CCOCC1)c1cccc(F)c1)Cc1cccc(O)
    c1; Oc1cccc(CC(=O)NC2(CCOCC2)c3cccc(F)c3
    )c1    		 N-[4-(3-fluorophenyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide
    31456
    O47    		 1 C18 H19 F3 N4 O InChI=1S/C18H19F3N4O/c1-4
    -5-14-9-15(24-16(10-22)23
    -14)11-6-12(17(26)25(2)3)
    8-13(7-11)18(19,20)21/h6-
    10,22H,4-5H2,1-3H3/b22-10
    +;
    FLPAOFVJMBOQGB-LSHDLFTRSA-N    		 [H]/N=C/c1nc(cc(n1)c2cc(cc(c2)C(F)(F)F)C
    (=O)N(C)C)CCC; CCCc1cc(nc(n1)C=N)c2cc(cc
    (c2)C(F)(F)F)C(=O)N(C)C; CCCc1cc(nc(C=N)
    n1)c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C; FC(F)
    (F)c2cc(C(=O)N(C)C)cc(c1nc(nc(c1)CCC)C=[
    N@H])c2    		 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide
    31457
    O48
    CHEMBL153094
    ZINC000034718172    		 1 C10 H23 N O3 S InChI=1S/C10H23NO3S/c1-2-
    3-4-5-6-7-8-9-10-14-15(11
    ,12)13/h2-10H2,1H3,(H2,11
    ,12,13);
    JBKMRMOTMJVNML-UHFFFAOYSA-N    		 O=S(=O)(OCCCCCCCCCC)N; CCCCCCCCCCOS(=O)(
    =O)N; CCCCCCCCCCO[S](N)(=O)=O    		 decyl sulfamate;
    n-decyl sulfamate
    31458
    O49    		 1 C20 H26 Cl2 N2 O4 InChI=1S/C20H26Cl2N2O4/c2
    1-13-18(25)23-14-15-5-9-2
    4(10-6-15)19(26)20(7-11-2
    7-12-8-20)28-17-3-1-16(22
    )2-4-17/h1-4,15H,5-14H2,(
    H,23,25);
    BBKOLFVAMCDXBL-UHFFFAOYSA-N    		 ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCOCC2)Oc3cc
    c(Cl)cc3; c1cc(ccc1OC2(CCOCC2)C(=O)N3CCC
    (CC3)CNC(=O)CCl)Cl    		 2-chloranyl-~{N}-[[1-[4-(4-chloranylphenoxy)oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
    31459
    O4A
    ZINC000006805865    		 2 C21 H19 N3 O4 InChI=1S/C21H19N3O4/c1-13
    -2-4-17-16(8-13)21-14(12-
    28-17)10-22-24(21)11-20(2
    5)23-15-3-5-18-19(9-15)27
    -7-6-26-18/h2-5,8-10H,6-7
    ,11-12H2,1H3,(H,23,25);
    YHHIKABCYPQVLY-UHFFFAOYSA-N    		 Cc1ccc2OCc3cnn(CC(=O)Nc4ccc5OCCOc5c4)c3c
    2c1; Cc1ccc2c(c1)-c3c(cnn3CC(=O)Nc4ccc5c
    (c4)OCCO5)CO2; c32c1cc(C)ccc1OCc2cnn3CC(
    Nc5cc4OCCOc4cc5)=O    		 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4H)-yl)acetamide
    31460
    O4B
    CHEMBL155204
    ZINC000003861356    		 120 C12 H24 O6 InChI=1S/C12H24O6/c1-2-14
    -5-6-16-9-10-18-12-11-17-
    8-7-15-4-3-13-1/h1-12H2;
    XEZNGIUYQVAUSS-UHFFFAOYSA-N    		 C1COCCOCCOCCOCCOCCO1; O1CCOCCOCCOCCOCCOC
    C1    		 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE
    31461
    O4C    		 1 C16 H17 N5 O3 InChI=1S/C16H17N5O3/c1-8(
    2)21-16(24)13-9(3)10(5-6-
    12(13)18-19-21)14(22)11-7
    -17-20(4)15(11)23/h5-8,17
    H,1-4H3;
    FOOUWGAVLDWNOL-UHFFFAOYSA-N    		 CC(C)N1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C
    )C3=O; Cc1c(ccc2c1C(=O)N(N=N2)C(C)C)C(=O
    )C3=CNN(C3=O)C    		 5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-3-propan-2-yl-1,2,3-benzotriazin-4-one
    31462
    O4D
    ZINC000020992666    		 2 C21 H28 N6 O2 InChI=1S/C21H28N6O2/c1-16
    -14-17(2)23-20-19(16)21(2
    6-8-3-4-9-26)24-27(20)15-
    18(28)22-6-5-7-25-10-12-2
    9-13-11-25/h3-4,8-9,14H,5
    -7,10-13,15H2,1-2H3,(H,22
    ,28);
    AZMBNAXBTVHIKQ-UHFFFAOYSA-N    		 c2(c3c(n(CC(NCCCN1CCOCC1)=O)n2)nc(cc3C)C
    )n4cccc4; Cc1cc(C)c2c(n1)n(CC(=O)NCCCN3C
    COCC3)nc2n4cccc4; Cc1cc(nc2c1c(nn2CC(=O)
    NCCCN3CCOCC3)n4cccc4)C    		 2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide
    31463
    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
    31464
    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
    31465
    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
    31466
    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
    31467
    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
    31468
    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
    31469
    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
    31470
    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
    31471
    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
    31472
    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
    31473
    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
    31474
    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
    31475
    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
    31476
    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
    31477
    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
    31478
    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
    31479
    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
    31480
    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
    31481
    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
    31482
    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
    31483
    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
    31484
    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
    31485
    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
    31486
    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
    31487
    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
    31488
    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
    31489
    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
    31490
    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
    31491
    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
    31492
    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
    31493
    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
    31494
    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
    31495
    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
    31496
    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
    31497
    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
    31498
    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
    31499
    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
    31500
    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
    31501
    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
    31502
    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
    31503
    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
    31504
    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
    31505
    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
    31506
    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
    31507
    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
    31508
    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
    31509
    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
    31510
    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
    31511
    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
    31512
    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
    31513
    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
    31514
    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
    31515
    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
    31516
    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
    31517
    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
    31518
    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
    31519
    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
    31520
    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
    31521
    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
    31522
    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
    31523
    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
    31524
    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
    31525
    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
    31526
    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
    31527
    O6E    		 19 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
    31528
    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
    31529
    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
    31530
    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
    31531
    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
    31532
    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
    31533
    O6K    		 21 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)
    31534
    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
    31535
    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
    31536
    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
    31537
    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
    31538
    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
    31539
    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
    31540
    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
    31541
    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
    31542
    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    		 Nirogacestat
    31543
    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
    31544
    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
    31545
    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
    31546
    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
    31547
    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
    31548
    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
    31549
    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
    31550
    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
    31551
    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
    31552
    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
    31553
    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
    31554
    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
    31555
    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
    31556
    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
    31557
    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
    31558
    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
    31559
    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
    31560
    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)
    31561
    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
    31562
    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
    31563
    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
    31564
    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
    31565
    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.
    31566
    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
    31567
    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)
    31568
    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
    31569
    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
    31570
    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
    31571
    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
    31572
    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
    31573
    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
    31574
    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
    31575
    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
    31576
    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
    31577
    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
    31578
    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
    31579
    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
    31580
    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
    31581
    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
    31582
    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
    31583
    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
    31584
    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
    31585
    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
    31586
    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
    31587
    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
    31588
    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
    31589
    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
    31590
    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
    31591
    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
    31592
    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
    31593
    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
    31594
    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
    31595
    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
    31596
    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
    31597
    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
    31598
    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
    31599
    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
    31600
    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
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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