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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    25601
    K34
    ZINC000061844368    		 13 C5 H4 N4 S InChI=1S/C5H4N4S/c1-2-10-
    5(6-1)4-7-3-8-9-4/h1-3H,(
    H,7,8,9);
    WFEGFRJBAYCOHP-UHFFFAOYSA-N    		 c1csc(n1)c2[nH]ncn2; n1c(ncn1)c2nccs2; [
    nH]1ncnc1c2sccn2    		 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole
    25602
    K35    		 5 C12 H23 N O6 InChI=1S/C12H23NO6/c1-2-3
    -4-7(15)13-8-6(5-14)9(16)
    11(18)12(19)10(8)17/h6,8-
    12,14,16-19H,2-5H2,1H3,(H
    ,13,15)/t6-,8+,9+,10-,11-
    ,12-/m0/s1;
    MGAGNOFUGFVZSZ-MIKCJTPRSA-N    		 CCCCC(=O)NC1C(C(C(C(C1O)O)O)O)CO; CCCCC(
    =O)N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH
    ]1CO; CCCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C
    @@H](O)[C@H](O)[C@H]1CO; CCCCC(=O)N[C@@H
    ]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)
    O)CO    		 ~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide
    25603
    K36
    CHEMBL3559293    		 46 C21 H31 N3 O8 S InChI=1S/C21H31N3O8S/c1-1
    3(2)10-16(24-21(28)32-12-
    14-6-4-3-5-7-14)19(26)23-
    17(20(27)33(29,30)31)11-1
    5-8-9-22-18(15)25/h3-7,13
    ,15-17,20,27H,8-12H2,1-2H
    3,(H,22,25)(H,23,26)(H,24
    ,28)(H,29,30,31)/t15-,16-
    ,17-,20?/m0/s1;
    BSPZFJDYQHDZNR-HTCLRFROSA-N    		 O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C
    (O)S(=O)(=O)O)CC(C)C; CC(C)C[C@H](NC(=O)
    OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)
    [C@@H](O)[S](O)(=O)=O; CC(C)C[CH](NC(=O)
    OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH]
    (O)[S](O)(=O)=O; CC(C)C[C@@H](C(=O)N[C@@
    H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)N
    C(=O)OCc2ccccc2; CC(C)CC(C(=O)NC(CC1CCNC
    1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2    		 (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid;
    GC376
    25604
    K37
    CHEMBL222476
    DB04720
    ZINC000012504480    		 2 C8 H4 Br4 N2 S InChI=1S/C8H4Br4N2S/c1-15
    -8-13-6-4(11)2(9)3(10)5(1
    2)7(6)14-8/h1H3,(H,13,14);
    ZIGJZZDDPXRGTL-UHFFFAOYSA-N    		 Brc2c1nc(SC)nc1c(Br)c(Br)c2Br; CSc1[nH]c
    2c(Br)c(Br)c(Br)c(Br)c2n1; CSc1[nH]c2c(n
    1)c(c(c(c2Br)Br)Br)Br    		 4,5,6,7-TETRABROMO-2-(METHYLSULFANYL)-1H-BENZIMIDAZOLE;
    S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
    25605
    K38
    CHEMBL5080064    		 1 C23 H27 N11 O7 InChI=1S/C23H27N11O7/c24-
    18-12-20(29-6-27-18)33(8-
    31-12)22-16(38)14(36)9(40
    -22)4-26-3-1-2-11-32-13-1
    9(25)28-7-30-21(13)34(11)
    23-17(39)15(37)10(5-35)41
    -23/h6-10,14-17,22-23,26,
    35-39H,3-5H2,(H2,24,27,29
    )(H2,25,28,30)/t9-,10-,14
    -,15-,16-,17-,22-,23-/m1/
    s1;
    CGSYXPCXDPYUKS-MKWZPUSRSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CNCC#Cc4nc5c(
    N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH
    ](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3
    )CNCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N
    )O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN
    CC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@
    @H](O)[C@H]6O)[C@@H](O)[C@H]3O; c1nc(c2c
    (n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C
    NCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([
    C@H](O6)CO)O)O)N)O)O)N    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynylamino]methyl]oxolane-3,4-diol
    25606
    K39    		 0 C13 H20 N5 O8 P S InChI=1S/C13H20N5O8PS/c1-
    23-2-3-24-9-8(19)6(4-25-2
    7(21,22)28)26-12(9)18-5-1
    5-7-10(18)16-13(14)17-11(
    7)20/h5-6,8-9,12,19H,2-4H
    2,1H3,(H2,21,22,28)(H3,14
    ,16,17,20)/t6-,8-,9-,12-/
    m1/s1;
    QOLXKMFPGMBQJQ-WOUKDFQISA-N    		 COCCOC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=S
    )(O)O)O; COCCO[C@@H]1[C@@H]([C@H](O[C@H]
    1n2cnc3c2N=C(NC3=O)N)COP(=S)(O)O)O; COCC
    O[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1n2
    cnc3C(=O)NC(=Nc23)N; COCCO[C@@H]1[C@H](O
    )[C@@H](CO[P](O)(O)=S)O[C@H]1n2cnc3C(=O)
    NC(=Nc23)N    		 2'-methoxyethyl-guanosine-5'-thiophosphate;
    2-azanyl-9-[(2R,3R,4R,5R)-5-[bis(oxidanyl)phosphinothioyloxymethyl]-3-(2-methoxyethoxy)-4-oxidanyl-oxolan-2-yl]-1H-purin-6-one
    25607
    K3A
    ZINC000012539065    		 4 C6 H9 N3 O InChI=1S/C6H9N3O/c1-4-3-6
    (9-8-4)7-5(2)10/h3H,1-2H3
    ,(H2,7,8,9,10);
    LUFRABHJXNJTNZ-UHFFFAOYSA-N    		 CC(=O)Nc1cc(C)[nH]n1; n1nc(NC(C)=O)cc1C;
    Cc1cc(n[nH]1)NC(=O)C    		 N-(5-methyl-1H-pyrazol-3-yl)acetamide
    25608
    K3B    		 1 C18 H18 N10 O4 InChI=1S/C18H18N10O4/c19-
    14-10-16(23-5-21-14)27-9(
    26-10)2-1-3-31-4-8-12(29)
    13(30)18(32-8)28-7-25-11-
    15(20)22-6-24-17(11)28/h5
    -8,12-13,18,29-30H,3-4H2,
    (H2,20,22,24)(H3,19,21,23
    ,26,27)/t8-,12-,13-,18-/m
    1/s1;
    BVXWUAMSMQSLCT-IKGPEZKQSA-N    		 c1nc(c2c(n1)[nH]c(n2)C#CCOCC3C(C(C(O3)n4
    cnc5c4ncnc5N)O)O)N; Nc1ncnc2n(cnc12)[CH]
    3O[CH](COCC#Cc4[nH]c5ncnc(N)c5n4)[CH](O)
    [CH]3O; c1nc(c2c(n1)[nH]c(n2)C#CCOC[C@@H
    ]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O
    )O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC
    #Cc4[nH]c5ncnc(N)c5n4)[C@@H](O)[C@H]3O    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynoxymethyl]oxolane-3,4-diol
    25609
    K3C
    CHEMBL274117
    ZINC000000155902    		 2 C12 H8 O2 InChI=1S/C12H8O2/c13-10-6
    -7-12(14)11(8-10)9-4-2-1-
    3-5-9/h1-8H;
    RLQZIECDMISZHS-UHFFFAOYSA-N    		 c1ccc(cc1)C2=CC(=O)C=CC2=O; O=C1C=CC(=O)
    C(=C1)c2ccccc2    		 2-phenylcyclohexa-2,5-diene-1,4-dione
    25610
    K3D
    ZINC000000334965    		 8 C9 H17 N3 O2 InChI=1S/C9H17N3O2/c1-3-1
    0-9(14)12-6-4-11(5-7-12)8
    (2)13/h3-7H2,1-2H3,(H,10,
    14);
    DXJHUMXFQJQTMZ-UHFFFAOYSA-N    		 N1(CCN(CC1)C(=O)C)C(NCC)=O; CCNC(=O)N1CC
    N(CC1)C(C)=O; CCNC(=O)N1CCN(CC1)C(=O)C    		 4-acetyl-N-ethylpiperazine-1-carboxamide
    25611
    K3E    		 1 C23 H27 N11 O7 InChI=1S/C23H27N11O7/c24-
    4-9-14(35)17(38)23(40-9)3
    4-11(32-13-19(26)28-7-30-
    21(13)34)2-1-3-39-5-10-15
    (36)16(37)22(41-10)33-8-3
    1-12-18(25)27-6-29-20(12)
    33/h6-10,14-17,22-23,35-3
    8H,3-5,24H2,(H2,25,27,29)
    (H2,26,28,30)/t9-,10-,14-
    ,15-,16-,17-,22-,23-/m1/s
    1;
    NNTKMVAYMCZJCQ-MKWZPUSRSA-N    		 NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c
    (N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@
    @H]4O)n5cnc6c(N)ncnc56; c1nc(c2c(n1)n(cn
    2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C
    (O6)CN)O)O)N)O)O)N; c1nc(c2c(n1)n(cn2)[C
    @H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(
    ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CN)O
    )O)N)O)O)N; NC[CH]1O[CH]([CH](O)[CH]1O)n
    2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O
    )[CH]4O)n5cnc6c(N)ncnc56    		 (2~{R},3~{S},4~{R},5~{R})-2-(aminomethyl)-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]oxolane-3,4-diol
    25612
    K3F
    CHEMBL1779658
    ZINC000006444718    		 4 C18 H14 Cl N5 O InChI=1S/C18H14ClN5O/c1-2
    4-16(13(19)10-20-24)18(25
    )21-12-7-8-14-15(9-12)23-
    17(22-14)11-5-3-2-4-6-11/
    h2-10H,1H3,(H,21,25)(H,22
    ,23);
    JRYUEVSLSDUBAD-UHFFFAOYSA-N    		 Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cc
    ccc4; Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)nc(
    [nH]3)c4ccccc4; O=C(Nc1ccc2[NH]c(nc2c1)c
    1ccccc1)c1c(Cl)cnn1C    		 4-chloro-1-methyl-N-(2-phenyl-1H-benzimidazol-5-yl)-1H-pyrazole-5-carboxamide
    25613
    K3G    		 0 Mo12 O40 P InChI=1S/12Mo.HO4P.12H2O.
    24O/c;;;;;;;;;;;;1-5(2,3)
    4;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;/h;;;;;;;;;;;
    ;5H;12*1H2;;;;;;;;;;;;;;;
    ;;;;;;;;;/q8*+1;4*+2;-4;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;/p-12;
    STLJVKBKUFJRJR-UHFFFAOYSA-B    		 O=[Mo]123O[Mo]45(=O)O[Mo]6(=O)(O1)O[Mo]7
    8(=O)O[Mo]9%10(=O)(O[P+]%11%12O[Mo]%13%1
    4(=O)(O2)O[Mo](=O)(O3)(O[Mo]%15(=O)(O[Mo
    ]%16(=O)(O[Mo](=O)(O4)(O%13)O[Mo](=O)(O%
    11)(O5)(O7)O[Mo](=O)(O%12)(O%16)(O%15)O8
    )O%14)O9)O%10)O6; O=[Mo]123O[Mo]45(=O)O[
    Mo]6(=O)(O1)O[Mo]78(=O)O[Mo]91(=O)(O6)O[
    P+]6%10O[Mo]%11%12(=O)(O2)O[Mo](=O)(O3)(
    O9)O[Mo]2(=O)(O1)O[Mo]1(=O)(O%11)O[Mo](=
    O)(O4)(O%12)O[Mo](=O)(O6)(O5)(O7)O[Mo](=
    O)(O%10)(O2)(O1)O8    		 Phosphomolybdate keggin
    25614
    K3H    		 1 C24 H29 N11 O7 InChI=1S/C24H29N11O7/c1-3
    3(5-10-15(37)17(39)23(41-
    10)34-9-31-13-19(25)27-7-
    29-21(13)34)4-2-3-12-32-1
    4-20(26)28-8-30-22(14)35(
    12)24-18(40)16(38)11(6-36
    )42-24/h7-11,15-18,23-24,
    36-40H,4-6H2,1H3,(H2,25,2
    7,29)(H2,26,28,30)/t10-,1
    1-,15-,16-,17-,18-,23-,24
    -/m1/s1;
    OPWBYPZWGGCZGG-KRSQEUQLSA-N    		 CN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]
    ([C@H](O3)CO)O)O)N)C[C@@H]4[C@H]([C@H]([
    C@@H](O4)n5cnc6c5ncnc6N)O)O; CN(CC#Cc1nc
    2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O)
    C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc
    56; CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O
    )O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O; CN(
    CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@
    @H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@
    H]4O)n5cnc6c(N)ncnc56    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
    25615
    K3I    		 1 C40 H56 O2 InChI=1S/C40H56O2/c1-29(1
    7-13-19-31(3)21-23-37-33(
    5)25-35(41)27-39(37,7)8)1
    5-11-12-16-30(2)18-14-20-
    32(4)22-24-38-34(6)26-36(
    42)28-40(38,9)10/h11-24,3
    5-36,41-42H,25-28H2,1-10H
    3/b12-11?,17-13+,18-14?,2
    3-21+,24-22?,29-15+,30-16
    ?,31-19+,32-20?/t35-,36?/
    m0/s1;
    JKQXZKUSFCKOGQ-VSRJLPPESA-N    		 CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=
    C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C;
    CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C/C=C/
    C(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C
    )O)C)C)/C; CC(=CC=CC=C(C)C=CC=C(C)C=CC1=
    C(C)CC(O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH
    ](O)CC2(C)C; CC(=C/C=CC=C(C)C=CC=C(C)C=C
    C1=C(C)CC(O)CC1(C)C)\C=C\C=C(C)\C=C\C2=C
    (C)C[C@H](O)CC2(C)C    		 Zeaxanthin;
    zeaxanthin
    25616
    K3J
    ZINC000041045017    		 7 C7 H11 N3 InChI=1S/C7H11N3/c1-3-8-7
    -5-4-6(2)9-10-7/h4-5H,3H2
    ,1-2H3,(H,8,10);
    RNOJUWVVUNEZSV-UHFFFAOYSA-N    		 n1nc(NCC)ccc1C; CCNc1ccc(C)nn1; CCNc1ccc
    (nn1)C    		 N-ethyl-6-methylpyridazin-3-amine
    25617
    K3K
    CHEMBL5084513    		 1 C23 H26 N10 O8 InChI=1S/C23H26N10O8/c24-
    18-12-20(28-6-26-18)32(8-
    30-12)22-16(37)15(36)10(4
    1-22)5-39-3-1-2-11-31-13-
    19(25)27-7-29-21(13)33(11
    )23-17(38)14(35)9(4-34)40
    -23/h6-10,14-17,22-23,34-
    38H,3-5H2,(H2,24,26,28)(H
    2,25,27,29)/t9-,10-,14-,1
    5-,16-,17-,22-,23-/m1/s1;
    DDNDMZZNOIOKKS-MKWZPUSRSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H](
    [C@@H]([C@H](O6)CO)O)O)N)O)O)N; Nc1ncnc2
    n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n
    4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]
    3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc
    4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc
    5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C
    @H]6O)[C@@H](O)[C@H]3O    		 (2~{R},3~{R},4~{S},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
    25618
    K3L    		 24 C35 H32 F2 N6 O6 S InChI=1S/C35H32F2N6O6S/c1
    -49-27-10-8-26(9-11-27)43
    -34(40-30-5-3-2-4-29(30)3
    5(43)46)31(18-22-16-23(36
    )19-24(37)17-22)39-32(44)
    20-41-14-15-42(21-33(41)4
    5)50(47,48)28-12-6-25(38)
    7-13-28/h2-13,16-17,19,31
    H,14-15,18,20-21,38H2,1H3
    ,(H,39,44)/t31-/m1/s1;
    FITQNIJOJSIEEB-WJOKGBTCSA-N    		 COc1ccc(cc1)N2C(=O)c3ccccc3N=C2C(Cc4cc(c
    c(c4)F)F)NC(=O)CN5CCN(CC5=O)S(=O)(=O)c6c
    cc(cc6)N; COc1ccc(cc1)N2C(=O)c3ccccc3N=C
    2[C@H](Cc4cc(F)cc(F)c4)NC(=O)CN5CCN(CC5=
    O)[S](=O)(=O)c6ccc(N)cc6; COc1ccc(cc1)N2
    C(=O)c3ccccc3N=C2[CH](Cc4cc(F)cc(F)c4)NC
    (=O)CN5CCN(CC5=O)[S](=O)(=O)c6ccc(N)cc6;
    COc1ccc(cc1)N2C(=O)c3ccccc3N=C2[C@H](Cc
    4cc(cc(c4)F)F)NC(=O)CN5CCN(CC5=O)S(=O)(=
    O)c6ccc(cc6)N; O=S(=O)(c1ccc(N)cc1)N1CC(
    =O)N(CC(=O)NC(Cc2cc(F)cc(F)c2)C2=Nc3cccc
    c3C(=O)N2c2ccc(OC)cc2)CC1    		 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide
    25619
    K3M
    ZINC000039712976    		 1 C8 H8 F N O InChI=1S/C8H8FNO/c1-5-2-3
    -6(8(10)11)7(9)4-5/h2-4H,
    1H3,(H2,10,11);
    PLKJXPACQBBJDC-UHFFFAOYSA-N    		 Cc1ccc(c(c1)F)C(=O)N; Cc1ccc(C(N)=O)c(F)
    c1; c1(C(=O)N)ccc(cc1F)C    		 2-fluoro-4-methylbenzamide
    25620
    K3N    		 2 C29 H39 N3 O3 InChI=1S/C29H39N3O3/c1-3-
    4-19-30-27(33)18-16-21-20
    -22(15-17-26(21)35-2)28-2
    4-13-9-10-14-25(24)29(34)
    32(31-28)23-11-7-5-6-8-12
    -23/h15,17,20,23-25H,3-14
    ,19H2,1-2H3,(H,30,33)/t24
    -,25+/m0/s1;
    QLHBWGPAEHWNOH-LOSJGSFVSA-N    		 CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3
    )C(=O)[C@@H]4CCCC[C@H]24; CCCCNC(=O)C#Cc
    1cc(ccc1OC)C2=NN(C(=O)C3C2CCCC3)C4CCCCCC
    4; CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCC
    CC3)C(=O)[CH]4CCCC[CH]24; CCCCNC(=O)C#Cc
    1cc(ccc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CCCC3
    )C4CCCCCC4    		 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide
    25621
    K3O    		 4 C15 H14 F3 N5 InChI=1S/C15H14F3N5/c1-2-
    20-12-11-10(7-21-13(11)23
    -14(19)22-12)8-4-3-5-9(6-
    8)15(16,17)18/h3-7H,2H2,1
    H3,(H4,19,20,21,22,23);
    KYUVULCVGJSWCR-UHFFFAOYSA-N    		 CCNc1nc(N)nc2[nH]cc(c3cccc(c3)C(F)(F)F)c
    12; FC(F)(F)c1cccc(c1)c1c[NH]c2nc(N)nc(N
    CC)c21; CCNc1c2c(c[nH]c2nc(n1)N)c3cccc(c
    3)C(F)(F)F    		 N~4~-ethyl-5-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
    25622
    K3P
    ZINC000225712801    		 8 C8 H7 Cl N4 O InChI=1S/C8H7ClN4O/c1-13-
    4-6(2-12-13)14-8-7(9)3-10
    -5-11-8/h2-5H,1H3;
    JGBBXYYBQPDVEM-UHFFFAOYSA-N    		 Cn1cc(cn1)Oc2c(cncn2)Cl; Cn1cc(Oc2ncncc2
    Cl)cn1; n1c(c(cnc1)Cl)Oc2cnn(C)c2    		 5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine
    25623
    K3Q
    ZINC000064633780    		 11 C8 H16 O6 InChI=1S/C8H16O6/c1-12-3-
    4-5(9)7(13-2)6(10)8(11)14
    -4/h4-11H,3H2,1-2H3/t4-,5
    -,6-,7+,8-/m1/s1;
    HXTJYTSBXOATMS-UIAUGNHASA-N    		 COC[CH]1O[CH](O)[CH](O)[CH](OC)[CH]1O; C
    OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)
    O)OC)O; COCC1C(C(C(C(O1)O)O)OC)O; COC[C@
    H]1O[C@@H](O)[C@H](O)[C@@H](OC)[C@@H]1O    		 3,6-O-dimethyl-D-glucose
    25624
    K3R
    CHEMBL5314917
    DB18087    		 1 C29 H32 N8 O InChI=1S/C29H32N8O/c1-35-
    20-24(18-34-35)23-7-5-22(
    6-8-23)17-30-28-16-26(32-
    21-33-28)27-19-31-29-15-2
    5(9-13-37(27)29)38-14-4-1
    2-36-10-2-3-11-36/h5-9,13
    ,15-16,18-21H,2-4,10-12,1
    4,17H2,1H3,(H,30,32,33);
    LVMAULGVWBINFP-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc(cc2)CNc3cc(ncn3)c4cnc5n4
    ccc(c5)OCCCN6CCCC6; Cn1cc(cn1)c2ccc(CNc3
    cc(ncn3)c4cnc5cc(OCCCN6CCCC6)ccn45)cc2    		 ~{N}-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine;
    [4-(1-Methyl-1H-pyrazol-4-yl)-benzyl]-{6-[7-(3-pyrrolidin-1-yl-propoxy)-imidazo[1,2-a]pyridin-3-yl]-pyrimidin-4-yl}-amine
    25625
    K3S
    ZINC000054858339    		 2 C6 H12 N4 InChI=1S/C6H12N4/c1-3-7-4
    -6-5-10(2)9-8-6/h5,7H,3-4
    H2,1-2H3;
    LOLVREZTZUWBEQ-UHFFFAOYSA-N    		 n1(nnc(c1)CNCC)C; CCNCc1cn(nn1)C; CCNCc1
    cn(C)nn1    		 N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine
    25626
    K3T
    CHEMBL1527187
    ZINC000003270391    		 1 C12 H8 Cl F N2 O S2 InChI=1S/C12H8ClFN2OS2/c1
    3-9-7-2-1-6(14)5-8(7)19-1
    0(9)11(17)16-12-15-3-4-18
    -12/h1-2,5H,3-4H2,(H,15,1
    6,17);
    WIYIHXHWMONCNB-UHFFFAOYSA-N    		 c1cc2c(cc1F)sc(c2Cl)C(=O)NC3=NCCS3; Fc1c
    cc2c(Cl)c(sc2c1)C(=O)NC3=NCCS3    		 3-chloranyl-~{N}-(4,5-dihydro-1,3-thiazol-2-yl)-6-fluoranyl-1-benzothiophene-2-carboxamide
    25627
    K3U    		 7 C19 H17 F3 O2 S InChI=1S/C19H17F3O2S/c20-
    19(21,22)12-16(11-14-7-3-
    1-4-8-14)18(24)25-13-17(2
    3)15-9-5-2-6-10-15/h1-10,
    16H,11-13H2/t16-/m1/s1;
    CADIQQIULRUWPM-MRXNPFEDSA-N    		 c1ccc(cc1)C[C@H](CC(F)(F)F)C(=O)SCC(=O)c
    2ccccc2; O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2
    )CC(F)(F)F; c1ccc(cc1)CC(CC(F)(F)F)C(=O)
    SCC(=O)c2ccccc2; FC(F)(F)C[CH](Cc1ccccc1
    )C(=O)SCC(=O)c2ccccc2; FC(F)(F)C[C@@H](C
    c1ccccc1)C(=O)SCC(=O)c2ccccc2    		 S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
    25628
    K3V
    CHEMBL1498994
    ZINC000017877630    		 6 C10 H10 N2 O3 InChI=1S/C10H10N2O3/c1-14
    -7-4-3-6-5-11-12-10(13)8(
    6)9(7)15-2/h3-5H,1-2H3,(H
    ,12,13);
    RMKSXDYWMIAVBW-UHFFFAOYSA-N    		 COc1ccc2c(c1OC)C(=O)NN=C2; N1N=Cc2c(C1=O
    )c(c(OC)cc2)OC; COc1ccc2C=NNC(=O)c2c1OC    		 7,8-dimethoxyphthalazin-1(2H)-one
    25629
    K3W
    CHEMBL4453045    		 2 C28 H29 N3 O4 InChI=1S/C28H29N3O4/c1-18
    (2)31-28(33)24-11-6-5-10-
    23(24)27(30-31)20-12-14-2
    5(35-4)19(16-20)13-15-26(
    32)29-21-8-7-9-22(17-21)3
    4-3/h5-9,12,14,16-18,23-2
    4H,10-11H2,1-4H3,(H,29,32
    )/t23-,24+/m0/s1;
    FLXJAXHKQHLPKX-BJKOFHAPSA-N    		 CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3c
    cc(c(c3)C#CC(=O)Nc4cccc(c4)OC)OC; COc1cc
    cc(NC(=O)C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O
    )[C@@H]4CC=CC[C@H]34)c1; COc1cccc(NC(=O)
    C#Cc2cc(ccc2OC)C3=NN(C(C)C)C(=O)[CH]4CC=
    CC[CH]34)c1; CC(C)N1C(=O)C2CC=CCC2C(=N1)
    c3ccc(c(c3)C#CC(=O)Nc4cccc(c4)OC)OC    		 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(3-methoxyphenyl)prop-2-ynamide
    25630
    K3X    		 1 C29 H28 F N5 O InChI=1S/C29H28FN5O/c1-19
    -28(32-27-16-22(12-14-34(
    19)27)29(36)33-13-4-6-24(
    31)18-33)26-15-21-5-2-3-7
    -25(21)35(26)17-20-8-10-2
    3(30)11-9-20/h2-3,5,7-12,
    14-16,24H,4,6,13,17-18,31
    H2,1H3/t24-/m1/s1;
    DUVCPNSLXBKGOK-XMMPIXPASA-N    		 Cc1c(nc2n1ccc(c2)C(=O)N3CCCC(C3)N)c4cc5c
    cccc5n4Cc6ccc(cc6)F; Cc1c(nc2n1ccc(c2)C(
    =O)N3CCC[C@H](C3)N)c4cc5ccccc5n4Cc6ccc(c
    c6)F; Cc1n2ccc(cc2nc1c3cc4ccccc4n3Cc5ccc
    (F)cc5)C(=O)N6CCC[CH](N)C6; Cc1n2ccc(cc2
    nc1c3cc4ccccc4n3Cc5ccc(F)cc5)C(=O)N6CCC[
    C@@H](N)C6    		 [(3~{R})-3-azanylpiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-3-methyl-imidazo[1,2-a]pyridin-7-yl]methanone
    25631
    K3Y
    ZINC000170087587    		 3 C10 H16 N4 O InChI=1S/C10H16N4O/c1-14-
    6-8(10(11)15)9(13-14)7-3-
    2-4-12-5-7/h6-7,12H,2-5H2
    ,1H3,(H2,11,15)/t7-/m1/s1;
    PVGLDQISVNLVSL-SSDOTTSWSA-N    		 Cn1cc(C(N)=O)c(n1)[CH]2CCCNC2; Cn1cc(c(n
    1)[C@@H]2CCCNC2)C(=O)N; Cn1cc(c(n1)C2CCC
    NC2)C(=O)N; Cn1cc(C(N)=O)c(n1)[C@@H]2CCC
    NC2; NC(=O)c2c(C1CCCNC1)nn(C)c2    		 1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide
    25632
    K3Z
    CHEMBL95770
    ZINC000000077999    		 2 C10 H10 O3 InChI=1S/C10H10O3/c1-13-9
    -5-2-8(3-6-9)4-7-10(11)12
    /h2-7H,1H3,(H,11,12)/b7-4
    +;
    AFDXODALSZRGIH-QPJJXVBHSA-N    		 COc1ccc(cc1)C=CC(=O)O; COc1ccc(cc1)/C=C/
    C(=O)O; COc1ccc(/C=C/C(O)=O)cc1; COc1ccc
    (C=CC(O)=O)cc1    		 (E)-3-(4-methoxyphenyl)acrylic acid
    25633
    K40
    CHEMBL1345945
    ZINC000000077281    		 4 C11 H8 Cl2 N2 O InChI=1S/C11H8Cl2N2O/c12-
    6-1-2-7(13)10-8(6)5-3-4-1
    4-11(16)9(5)15-10/h1-2,15
    H,3-4H2,(H,14,16);
    VJUGVVOGVWAGRV-UHFFFAOYSA-N    		 O=C1NCCc2c1[NH]c1c(Cl)ccc(Cl)c12; Clc1cc
    c(Cl)c2c3CCNC(=O)c3[nH]c12; c1cc(c2c(c1C
    l)c3c([nH]2)C(=O)NCC3)Cl    		 5,8-dichloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one
    25634
    K41
    CHEMBL1352374
    ZINC000000526080    		 6 C6 H11 N5 O InChI=1S/C6H11N5O/c1-4(2)
    5(12)7-6-8-10-11(3)9-6/h4
    H,1-3H3,(H,7,9,12);
    MJNGPLNGGSOMFS-UHFFFAOYSA-N    		 n1nn(C)nc1NC(=O)C(C)C; CC(C)C(=O)Nc1nnn(
    n1)C; CC(C)C(=O)Nc1nnn(C)n1    		 2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide
    25635
    K42
    ZINC000033506784    		 0 C8 H11 N O2 InChI=1S/C8H11NO2/c9-5-6-
    11-8-3-1-7(10)2-4-8/h1-4,
    10H,5-6,9H2;
    QSDOKFGRSJQNMX-UHFFFAOYSA-N    		 c1cc(ccc1O)OCCN; NCCOc1ccc(O)cc1 4-(2-azanylethoxy)phenol
    25636
    K43    		 2 C22 H26 F2 N10 O8 P2 InChI=1S/C22H26F2N10O8P2/
    c23-13-11(33-7-31-15-19(2
    5)27-5-29-21(15)33)1-9-3-
    39-43(35,36)42-18-10(4-40
    -44(37,38)41-17(9)13)2-12
    (14(18)24)34-8-32-16-20(2
    6)28-6-30-22(16)34/h5-14,
    17-18H,1-4H2,(H,35,36)(H,
    37,38)(H2,25,27,29)(H2,26
    ,28,30)/t9-,10-,11-,12-,1
    3+,14+,17-,18-/m1/s1;
    WIKMGYCWQYAWTF-SSMVINTDSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3C[C@@H]4CO[P](O)(
    =O)O[C@H]5[C@@H](F)[C@@H](C[C@@H]5CO[P](
    O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67; c
    1nc(c2c(n1)n(cn2)C3CC4COP(=O)(OC5C(CC(C5
    F)n6cnc7c6ncnc7N)COP(=O)(OC4C3F)O)O)N; N
    c1ncnc2n(cnc12)[CH]3C[CH]4CO[P](O)(=O)O[
    CH]5[CH](F)[CH](C[CH]5CO[P](O)(=O)O[CH]4
    [CH]3F)n6cnc7c(N)ncnc67; c1nc(c2c(n1)n(c
    n2)[C@@H]3C[C@@H]4COP(=O)(O[C@@H]5[C@H](
    C[C@H]([C@@H]5F)n6cnc7c6ncnc7N)COP(=O)(O
    [C@H]4[C@H]3F)O)O)N    		 9-[(1~{R},6~{R},8~{R},9~{S},10~{R},15~{R},17~{R},18~{S})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,11,13-tetraoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine;
    3',3'-c-di-(2'F,2'dAMP)
    25637
    K44
    DB04721
    ZINC000012504481    		 1 C10 H7 Br4 N3 InChI=1S/C10H7Br4N3/c1-16
    -2-3-17-9-7(14)5(12)4(11)
    6(13)8(9)15-10(16)17/h2-3
    H2,1H3;
    QHCZROILDUNGRT-UHFFFAOYSA-N    		 Brc1c2nc3n(c2c(Br)c(Br)c1Br)CCN3C; C[N@@
    ]1CCn2c1nc3c2c(c(c(c3Br)Br)Br)Br; CN1CCn
    2c1nc3c(Br)c(Br)c(Br)c(Br)c23; CN1CCn2c1
    nc3c2c(c(c(c3Br)Br)Br)Br    		 5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2-A]BENZIMIDAZOLE;
    N1,N2-ETHYLENE-2-METHYLAMINO-4,5,6,7-TETRABROMO-BENZIMIDAZOLE
    25638
    K45
    CHEMBL4159634    		 1 C19 H23 N3 O3 S InChI=1S/C19H23N3O3S/c1-2
    1-11-12-22(14-17(21)13-15
    -5-3-2-4-6-15)19(23)16-7-
    9-18(10-8-16)26(20,24)25/
    h2-10,17H,11-14H2,1H3,(H2
    ,20,24,25)/t17-/m0/s1;
    NNDPMPAUZZKJMK-KRWDZBQOSA-N    		 CN1CCN(C[C@@H]1Cc2ccccc2)C(=O)c3ccc(cc3)
    [S](N)(=O)=O; CN1CCN(C[CH]1Cc2ccccc2)C(=
    O)c3ccc(cc3)[S](N)(=O)=O; CN1CCN(C[C@@H]
    1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=O)N; CN
    1CCN(CC1Cc2ccccc2)C(=O)c3ccc(cc3)S(=O)(=
    O)N    		 4-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
    25639
    K46    		 2 C19 H20 F3 N3 O InChI=1S/C19H20F3N3O/c1-2
    -18(26)24-13-10-15-16(23)
    4-3-5-17(15)25(11-13)14-8
    -6-12(7-9-14)19(20,21)22/
    h3-9,13H,2,10-11,23H2,1H3
    ,(H,24,26)/t13-/m0/s1;
    KKYHBVQKPCAEAI-ZDUSSCGKSA-N    		 CCC(=O)NC1Cc2c(cccc2N(C1)c3ccc(cc3)C(F)(
    F)F)N; CCC(=O)N[C@H]1Cc2c(cccc2N(C1)c3cc
    c(cc3)C(F)(F)F)N; CCC(=O)N[C@@H]1CN(c2cc
    c(cc2)C(F)(F)F)c3cccc(N)c3C1; CCC(=O)N[C
    H]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1    		 ~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide
    25640
    K47
    CHEMBL4570812    		 2 C22 H29 N7 O3 InChI=1S/C22H29N7O3/c1-4-
    29-14(2)17(11-25-29)19-26
    -18-20(27(19)3)23-13-24-2
    1(18)32-16-5-8-28(12-16)2
    2(30)15-6-9-31-10-7-15/h1
    1,13,15-16H,4-10,12H2,1-3
    H3/t16-/m0/s1;
    FHKPLLOSJHHKNU-INIZCTEOSA-N    		 CCn1c(c(cn1)c2nc3c(n2C)ncnc3OC4CCN(C4)C(
    =O)C5CCOCC5)C; CCn1ncc(c1C)c2nc3c(O[C@H]
    4CCN(C4)C(=O)C5CCOCC5)ncnc3n2C; CCn1ncc(
    c1C)c2nc3c(O[CH]4CCN(C4)C(=O)C5CCOCC5)nc
    nc3n2C; n1(c3c(nc1c2c(C)n(nc2)CC)c(ncn3)
    OC5CN(C(=O)C4CCOCC4)CC5)C; CCn1c(c(cn1)c
    2nc3c(n2C)ncnc3O[C@H]4CCN(C4)C(=O)C5CCOC
    C5)C    		 [(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
    25641
    K48    		 2 C11 H11 N3 S InChI=1S/C11H11N3S/c12-10
    (13)9-6-8(11(14)15-9)7-4-
    2-1-3-5-7/h1-6H,14H2,(H3,
    12,13);
    GRKPPKGSYOWFQV-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(sc2N)C(=N)N; [H]/N=C(\c1c
    c(c(s1)N)c2ccccc2)/N; NC(=N)c1sc(N)c(c1)
    c2ccccc2    		 5-azanyl-4-phenyl-thiophene-2-carboximidamide
    25642
    K49
    CHEMBL3685495
    ZINC000169701708    		 4 C23 H25 N7 O3 InChI=1S/C23H25N7O3/c1-23
    (2,33)12-27-21(31)16-7-8-
    24-11-19(16)30-22(32)20-1
    8(28-15-9-25-13-26-10-15)
    6-5-17(29-20)14-3-4-14/h5
    -11,13-14,28,33H,3-4,12H2
    ,1-2H3,(H,27,31)(H,30,32);
    OPRLZCJBXDOIMR-UHFFFAOYSA-N    		 CC(C)(CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3
    CC3)Nc4cncnc4)O; CC(C)(O)CNC(=O)c1ccncc1
    NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4; O=C(Nc1c
    nccc1C(=O)NCC(C)(C)O)c1nc(ccc1Nc1cncnc1)
    C1CC1    		 6-cyclopropyl-N-{4-[(2-hydroxy-2-methylpropyl)carbamoyl]pyridin-3-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    25643
    K4A
    CHEMBL4447337    		 2 C23 H26 N10 O InChI=1S/C23H26N10O/c1-4-
    32-14(2)16(12-27-32)20-28
    -18-21(30(20)3)25-13-26-2
    2(18)31-10-7-15(8-11-31)3
    3-17-6-5-9-24-19(17)29-23
    (33)34/h5-6,9,12-13,15H,4
    ,7-8,10-11H2,1-3H3,(H,24,
    29,34);
    WRPLWRLROFHFJF-UHFFFAOYSA-N    		 CCn1c(c(cn1)c2nc3c(n2C)ncnc3N4CCC(CC4)N5
    c6cccnc6NC5=O)C; CCn1ncc(c1C)c2nc3c(ncnc
    3n2C)N4CCC(CC4)N5C(=O)Nc6ncccc56; n1(c6c
    (nc1c2c(C)n(nc2)CC)c(N3CCC(CC3)N4c5c(NC4
    =O)nccc5)ncn6)C    		 1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
    25644
    K4B    		 1 C17 H19 N3 O3 S InChI=1S/C17H19N3O3S/c18-
    24(22,23)16-8-6-15(7-9-16
    )17(21)20-11-10-19(13-20)
    12-14-4-2-1-3-5-14/h1-9H,
    10-13H2,(H2,18,22,23);
    ZWNARYKSNTWUOM-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(C2)Cc3c
    cccc3; c1ccc(cc1)CN2CCN(C2)C(=O)c3ccc(cc
    3)S(=O)(=O)N    		 4-[3-(phenylmethyl)imidazolidin-1-yl]carbonylbenzenesulfonamide
    25645
    K4C    		 1 C16 H17 N5 O2 InChI=1S/C16H17N5O2/c1-3-
    5-12-13(15(22)23-4-2)14(1
    1-6-8-17-9-7-11)21-16(20-
    12)18-10-19-21/h6-10H,3-5
    H2,1-2H3;
    BPLSPMYRGHFGHI-UHFFFAOYSA-N    		 CCCc1c(c(n2c(n1)ncn2)c3ccncc3)C(=O)OCC;
    CCCc1nc2ncnn2c(c3ccncc3)c1C(=O)OCC    		 ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
    25646
    K4D
    CHEMBL398673
    ZINC000000896543    		 1 C17 H20 F6 N2 O3 InChI=1S/C17H20F6N2O3/c18
    -16(19,20)9-27-12-4-5-14(
    28-10-17(21,22)23)13(7-12
    )15(26)25-8-11-3-1-2-6-24
    -11/h4-5,7,11,24H,1-3,6,8
    -10H2,(H,25,26)/t11-/m1/s
    1;
    DJBNUMBKLMJRSA-LLVKDONJSA-N    		 c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCCN2)OCC
    (F)(F)F; c1cc(c(cc1OCC(F)(F)F)C(=O)NC[C@
    H]2CCCCN2)OCC(F)(F)F; FC(F)(F)COc1ccc(OC
    C(F)(F)F)c(c1)C(=O)NC[C@H]2CCCCN2; C(c1c
    (ccc(c1)OCC(F)(F)F)OCC(F)(F)F)(=O)NCC2CC
    CCN2; FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(
    =O)NC[CH]2CCCCN2    		 Flecainide;
    N-{[(2R)-piperidin-2-yl]methyl}-2,5-bis(2,2,2-trifluoroethoxy)benzamide
    25647
    K4E    		 2 C22 H25 Cl N4 O3 InChI=1S/C22H25ClN4O3/c1-
    30-20-11-6-14(23)12-18(20
    )24-13-21(28)25-15-7-9-16
    (10-8-15)27-19-5-3-2-4-17
    (19)26-22(27)29/h2-6,11-1
    2,15-16,24H,7-10,13H2,1H3
    ,(H,25,28)(H,26,29)/t15-,
    16-;
    ACLPRRFIFVCSJV-WKILWMFISA-N    		 COc1ccc(cc1NCC(=O)NC2CCC(CC2)N3c4ccccc4N
    C3=O)Cl; COc1ccc(Cl)cc1NCC(=O)N[C@H]2CC[
    C@@H](CC2)N3C(=O)Nc4ccccc34; COc1ccc(Cl)
    cc1NCC(=O)N[CH]2CC[CH](CC2)N3C(=O)Nc4ccc
    cc34; Clc1cc(c(OC)cc1)NCC(=O)NC4CCC(N3c2
    ccccc2NC3=O)CC4    		 N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide
    25648
    K4F
    CHEMBL2381958
    ZINC000095921037    		 2 C27 H23 N3 O3 InChI=1S/C27H23N3O3/c1-27
    (2)24(19-8-4-3-5-9-19)30(
    26(32)33-27)21-15-13-20(1
    4-16-21)25(31)29-22-12-6-
    10-18-11-7-17-28-23(18)22
    /h3-17,24H,1-2H3,(H,29,31
    )/t24-/m0/s1;
    LUYWAGVRXKSNLL-DEOSSOPVSA-N    		 CC1(C(N(C(=O)O1)c2ccc(cc2)C(=O)Nc3cccc4c
    3nccc4)c5ccccc5)C; CC1([C@@H](N(C(=O)O1)
    c2ccc(cc2)C(=O)Nc3cccc4c3nccc4)c5ccccc5)
    C; CC1(C)OC(=O)N([C@H]1c2ccccc2)c3ccc(cc
    3)C(=O)Nc4cccc5cccnc45; O=C(Nc2c1ncccc1c
    cc2)c5ccc(N4C(=O)OC(C)(C)C4c3ccccc3)cc5;
    CC1(C)OC(=O)N([CH]1c2ccccc2)c3ccc(cc3)C
    (=O)Nc4cccc5cccnc45    		 4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide
    25649
    K4G
    CHEMBL8463
    ZINC000038146043    		 2 C18 H31 N O4 InChI=1S/C18H31NO4/c1-2-3
    -4-5-6-7-8-9-10-11-15(20)
    14-17(21)19-16-12-13-23-1
    8(16)22/h16H,2-14H2,1H3,(
    H,19,21)/t16-/m0/s1;
    YQFJJDSGBAAUPW-INIZCTEOSA-N    		 CCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O; CCCCCC
    CCCCCC(=O)CC(=O)N[CH]1CCOC1=O; C(CCCCCCC
    CC)CC(CC(NC1C(OCC1)=O)=O)=O; CCCCCCCCCCC
    C(=O)CC(=O)N[C@H]1CCOC1=O    		 3-oxo-N-[(3S)-2-oxooxolan-3-yl]tetradecanamide
    25650
    K4H    		 1 C19 H23 N3 O3 S InChI=1S/C19H23N3O3S/c20-
    26(24,25)18-9-7-17(8-10-1
    8)19(23)22-12-4-11-21(13-
    14-22)15-16-5-2-1-3-6-16/
    h1-3,5-10H,4,11-15H2,(H2,
    20,24,25);
    MMCUYRALLKKMDB-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCN(CC2)Cc
    3ccccc3; c1ccc(cc1)CN2CCCN(CC2)C(=O)c3cc
    c(cc3)S(=O)(=O)N    		 4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide
    25651
    K4I
    CHEMBL2361980
    ZINC000001481956    		 2 C23 H27 F N4 O3 InChI=1S/C23H27FN4O3/c1-1
    4-17(23(30)28-9-2-3-19(29
    )22(28)25-14)8-12-27-10-6
    -15(7-11-27)21-18-5-4-16(
    24)13-20(18)31-26-21/h4-5
    ,13,15,19,29H,2-3,6-12H2,
    1H3/t19-/m1/s1;
    PMXMIIMHBWHSKN-LJQANCHMSA-N    		 CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)
    N5CCC[CH](O)C5=N1; CC1=C(C(=O)N2CCC[C@H]
    (C2=N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F; C
    C1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N
    5CCC[C@@H](O)C5=N1; CC1=C(C(=O)N2CCCC(C2
    =N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F    		 (9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
    25652
    K4J
    CHEMBL4543936    		 2 C28 H23 B F2 N2 O6 InChI=1S/C28H23BF2N2O6/c1
    -32-27(34)25-19-11-18(14-
    2-3-14)22(12-24(19)39-26(
    25)15-4-7-17(30)8-5-15)33
    -23(13-38-28(33)35)16-6-9
    -20(29(36)37)21(31)10-16/
    h4-12,14,23,36-37H,2-3,13
    H2,1H3,(H,32,34)/t23-/m1/
    s1;
    PZMMURFIDMHRSQ-HSZRJFAPSA-N    		 B(c1ccc(cc1F)[C@H]2COC(=O)N2c3cc4c(cc3C5
    CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O; B(c
    1ccc(cc1F)C2COC(=O)N2c3cc4c(cc3C5CC5)c(c
    (o4)c6ccc(cc6)F)C(=O)NC)(O)O; CNC(=O)c1c
    (oc2cc(N3[CH](COC3=O)c4ccc(B(O)O)c(F)c4)
    c(cc12)C5CC5)c6ccc(F)cc6; C(c5c4c(cc(N1C
    (COC1=O)c2cc(F)c(cc2)B(O)O)c(C3CC3)c4)oc
    5c6ccc(cc6)F)(NC)=O; CNC(=O)c1c(oc2cc(N3
    [C@H](COC3=O)c4ccc(B(O)O)c(F)c4)c(cc12)C
    5CC5)c6ccc(F)cc6    		 (4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid
    25653
    K4K
    CHEMBL4566670    		 1 C17 H18 N2 O3 S InChI=1S/C17H18N2O3S/c20-
    15(18-10-8-14-7-4-12-23-1
    4)17(22)9-11-19(16(17)21)
    13-5-2-1-3-6-13/h1-7,12,2
    2H,8-11H2,(H,18,20)/t17-/
    m0/s1;
    FZATYXICMFSLHR-KRWDZBQOSA-N    		 c1ccc(cc1)N2CCC(C2=O)(C(=O)NCCc3cccs3)O;
    c1ccc(cc1)N2CC[C@@](C2=O)(C(=O)NCCc3ccc
    s3)O; O[C]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3
    sccc3; O[C@@]1(CCN(C1=O)c2ccccc2)C(=O)NC
    Cc3sccc3    		 (3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
    25654
    K4L    		 4 C18 H16 N2 O InChI=1S/C18H16N2O/c21-18
    -16(7-6-14-4-2-1-3-5-14)1
    2-17(13-20-18)15-8-10-19-
    11-9-15/h1-5,8-13,16H,6-7
    H2/t16-/m0/s1;
    RPEDLFZNHFQEBJ-INIZCTEOSA-N    		 O=C1N=CC(=C[C@@H]1CCc2ccccc2)c3ccncc3; c
    1ccc(cc1)CCC2C=C(C=NC2=O)c3ccncc3; O=C1N
    =CC(=CC1CCc1ccccc1)c1ccncc1; O=C1N=CC(=C
    [CH]1CCc2ccccc2)c3ccncc3    		 (5S)-5-(2-phenylethyl)[3,4'-bipyridin]-6(5H)-one
    25655
    K4M
    CHEMBL4451904    		 2 C27 H21 B F2 N4 O4 InChI=1S/C27H21BF2N4O4/c1
    -31-27(35)24-19-11-18(14-
    2-3-14)22(12-23(19)38-25(
    24)15-4-7-17(29)8-5-15)34
    -26(32-13-33-34)16-6-9-20
    (28(36)37)21(30)10-16/h4-
    14,36-37H,2-3H2,1H3,(H,31
    ,35);
    JILXKKKBOFQHHM-UHFFFAOYSA-N    		 B(c1ccc(cc1F)c2ncnn2c3cc4c(cc3C5CC5)c(c(
    o4)c6ccc(cc6)F)C(=O)NC)(O)O; CNC(=O)c1c(
    oc2cc(n3ncnc3c4ccc(B(O)O)c(F)c4)c(cc12)C
    5CC5)c6ccc(F)cc6; c6(cc(c1n(ncn1)c5cc3c(
    c(c(c2ccc(cc2)F)o3)C(NC)=O)cc5C4CC4)ccc6
    B(O)O)F    		 (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid
    25656
    K4N
    CHEMBL224292
    ZINC000000334835    		 2 C6 H7 N O3 S InChI=1S/C6H7NO3S/c7-11(9
    ,10)6-3-1-5(8)2-4-6/h1-4,
    8H,(H2,7,9,10);
    DIRCLGLKRZLKHG-UHFFFAOYSA-N    		 c1cc(ccc1O)S(=O)(=O)N; N[S](=O)(=O)c1ccc
    (O)cc1    		 4-oxidanylbenzenesulfonamide
    25657
    K4O
    ZINC000001368932    		 2 C13 H12 F N5 InChI=1S/C13H12FN5/c1-9-6
    -12(19-13(18-9)16-8-17-19
    )15-7-10-4-2-3-5-11(10)14
    /h2-6,8,15H,7H2,1H3;
    VHJBRIUYFBUFEX-UHFFFAOYSA-N    		 Cc1cc(NCc2ccccc2F)n3ncnc3n1; Cc1cc(n2c(n
    1)ncn2)NCc3ccccc3F    		 ~{N}-[(2-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
    25658
    K4P
    CHEMBL4467259    		 2 C27 H23 B Cl F N2 O6 S InChI=1S/C27H23BClFN2O6S/
    c1-31-27(33)24-20-11-19(1
    4-3-4-14)22(12-23(20)38-2
    6(24)15-5-7-17(30)8-6-15)
    32(39(2,35)36)18-9-16-13-
    37-28(34)25(16)21(29)10-1
    8/h5-12,14,34H,3-4,13H2,1
    -2H3,(H,31,33);
    ATSKNKMCQXHIRK-UHFFFAOYSA-N    		 B1(c2c(cc(cc2Cl)N(c3cc4c(cc3C5CC5)c(c(o4
    )c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O; C
    NC(=O)c4c(c1ccc(cc1)F)oc5cc(N(c3cc2COB(c
    2c(Cl)c3)O)S(C)(=O)=O)c(cc45)C6CC6; CNC(
    =O)c1c(oc2cc(N(c3cc(Cl)c4B(O)OCc4c3)[S](
    C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6    		 6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
    25659
    K4Q    		 2 C11 H21 N O3 InChI=1S/C11H21NO3/c1-2-3
    -4-5-6-7-11(14)15-9-10(12
    )8-13/h8,10H,2-7,9,12H2,1
    H3/t10-/m1/s1;
    CSUFCBOFZFUZNV-SNVBAGLBSA-N    		 CCCCCCCC(=O)OC[CH](N)C=O; CCCCCCCC(=O)OC
    [C@H](N)C=O; CCCCCCCC(=O)OCC(C=O)N; CCCC
    CCCC(=O)OC[C@@H](C=O)N    		 [(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate
    25660
    K4R    		 3 C8 H5 N3 InChI=1S/C8H5N3/c9-5-8-6-
    3-1-2-4-7(6)10-11-8/h1-4H
    ,(H,10,11);
    REHRQXVEAXFIML-UHFFFAOYSA-N    		 N#Cc1n[NH]c2ccccc21; N#Cc1n[nH]c2ccccc12
    ; c1ccc2c(c1)c(n[nH]2)C#N    		 1H-indazole-3-carbonitrile
    25661
    K4S
    CHEMBL4592781    		 2 C26 H24 B F N2 O6 S InChI=1S/C26H24BFN2O6S/c1
    -29-26(31)24-21-13-20(15-
    3-4-15)22(14-23(21)36-25(
    24)16-5-9-18(28)10-6-16)3
    0(37(2,34)35)19-11-7-17(8
    -12-19)27(32)33/h5-15,32-
    33H,3-4H2,1-2H3,(H,29,31);
    KKGQDCQQDSZDNY-UHFFFAOYSA-N    		 B(c1ccc(cc1)N(c2cc3c(cc2C4CC4)c(c(o3)c5c
    cc(cc5)F)C(=O)NC)S(=O)(=O)C)(O)O; CNC(=O
    )c1c(oc2cc(N(c3ccc(cc3)B(O)O)[S](C)(=O)=
    O)c(cc12)C4CC4)c5ccc(F)cc5; CNC(c1c4c(oc
    1c2ccc(cc2)F)cc(N(S(=O)(C)=O)c3ccc(cc3)B
    (O)O)c(c4)C5CC5)=O    		 (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid
    25662
    K4T
    CHEMBL4574949
    ZINC000038489010    		 2 C14 H15 N3 O InChI=1S/C14H15N3O/c1-17-
    13(14(18)15-11-7-8-11)9-1
    2(16-17)10-5-3-2-4-6-10/h
    2-6,9,11H,7-8H2,1H3,(H,15
    ,18);
    YAWQTWUACTVACS-UHFFFAOYSA-N    		 Cn1nc(cc1C(=O)NC2CC2)c3ccccc3; Cn1c(cc(n
    1)c2ccccc2)C(=O)NC3CC3    		 ~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide
    25663
    K4U    		 4 C21 H26 N8 O S InChI=1S/C21H26N8OS/c30-2
    0(28-21-26-16(12-31-21)11
    -29-6-2-1-3-7-29)18-19(25
    -15-8-22-13-23-9-15)24-10
    -17(27-18)14-4-5-14/h8-10
    ,13-14,16H,1-7,11-12H2,(H
    ,24,25)(H,26,28,30)/t16-/
    m0/s1;
    RVFOVHQBLJSLSX-INIZCTEOSA-N    		 O=C(NC1=N[CH](CS1)CN2CCCCC2)c3nc(cnc3Nc4
    cncnc4)C5CC5; c1c(cncn1)Nc2c(nc(cn2)C3CC
    3)C(=O)NC4=NC(CS4)CN5CCCCC5; O=C(NC1=N[C
    @H](CS1)CN2CCCCC2)c3nc(cnc3Nc4cncnc4)C5C
    C5; O=C(NC1=NC(CN2CCCCC2)CS1)c1nc(cnc1Nc
    1cncnc1)C1CC1    		 6-cyclopropyl-N-{(4S)-4-[(piperidin-1-yl)methyl]-4,5-dihydro-1,3-thiazol-2-yl}-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
    25664
    K4V
    CHEMBL40988
    ZINC000001641045    		 2 C8 H7 N O4 InChI=1S/C8H7NO4/c1-6(10)
    13-8-4-2-7(3-5-8)9(11)12/
    h2-5H,1H3;
    QAUUDNIGJSLPSX-UHFFFAOYSA-N    		 CC(=O)Oc1ccc(cc1)[N+](=O)[O-]; CC(=O)Oc1
    ccc(cc1)[N+]([O-])=O; c1(ccc(OC(=O)C)cc1
    )[N+]([O-])=O    		 4-nitrophenyl acetate;
    P-NITROPHENYL ACETATE
    25665
    K4W    		 2 C18 H26 N6 O3 InChI=1S/C18H26N6O3/c1-4-
    13(10-25)21-18-22-16(15(2
    4-27)17(23-18)20-11(2)3)1
    9-9-12-5-7-14(26)8-6-12/h
    5-8,11,13,25-26H,4,9-10H2
    ,1-3H3,(H3,19,20,21,22,23
    )/t13-/m1/s1;
    JREKZOMBYITGOF-CYBMUJFWSA-N    		 CC[CH](CO)Nc1nc(NCc2ccc(O)cc2)c(N=O)c(NC
    (C)C)n1; CC[C@H](CO)Nc1nc(NCc2ccc(O)cc2)
    c(N=O)c(NC(C)C)n1; CCC(CO)Nc1nc(c(c(n1)N
    C(C)C)N=O)NCc2ccc(cc2)O; CC[C@H](CO)Nc1n
    c(c(c(n1)NC(C)C)N=O)NCc2ccc(cc2)O    		 4-[[[5-nitroso-2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-6-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]phenol
    25666
    K4X
    ZINC000008382625    		 1 C16 H16 F3 N3 O3 S InChI=1S/C16H16F3N3O3S/c1
    -8-2-3-11-9(4-8)14(16(17,
    18)19)10(5-20)15(22-11)26
    -7-12(23)21-6-13(24)25/h8
    H,2-4,6-7H2,1H3,(H,21,23)
    (H,24,25)/t8-/m0/s1;
    WFZYCKQTMOLOHC-QMMMGPOBSA-N    		 C[CH]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C
    1)C(F)(F)F; CC1CCc2c(c(c(c(n2)SCC(=O)NCC
    (=O)O)C#N)C(F)(F)F)C1; C[C@H]1CCc2nc(SCC
    (=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F; C[C@
    H]1CCc2c(c(c(c(n2)SCC(=O)NCC(=O)O)C#N)C(
    F)(F)F)C1    		 2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid
    25667
    K4Y
    CHEMBL462990
    ZINC000000049137    		 3 C11 H12 N4 O3 S InChI=1S/C11H12N4O3S/c1-1
    8-11-6-10(13-7-14-11)15-1
    9(16,17)9-4-2-8(12)3-5-9/
    h2-7H,12H2,1H3,(H,13,14,1
    5);
    WMPXPUYPYQKQCX-UHFFFAOYSA-N    		 COc1cc(N[S](=O)(=O)c2ccc(N)cc2)ncn1; COc
    1cc(ncn1)NS(=O)(=O)c2ccc(cc2)N; COc2ncnc
    (NS(c1ccc(cc1)N)(=O)=O)c2    		 4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide
    25668
    K4Z    		 0 C58 H74 N22 O10 InChI=1S/C58H72N22O10/c1-
    72(2)18-11-14-60-47(81)13
    -16-63-52(84)41-21-34(27-
    75(41)5)65-54(86)43-23-36
    (29-77(43)7)67-56(88)45-2
    5-38(31-79(45)9)69-58(90)
    49-70-46(32-80(49)10)71-5
    0(82)39(59)12-15-62-51(83
    )40-20-33(26-74(40)4)64-5
    3(85)42-22-35(28-76(42)6)
    66-55(87)44-24-37(30-78(4
    4)8)68-57(89)48-61-17-19-
    73(48)3/h17,19-32,39H,11-
    16,18,59H2,1-10H3,(H,60,8
    1)(H,62,83)(H,63,84)(H,64
    ,85)(H,65,86)(H,66,87)(H,
    67,88)(H,68,89)(H,69,90)(
    H,71,82)/p+2/t39-/m1/s1;
    ZZDDBKPURCHKIT-LDLOPFEMSA-P    		 Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c
    3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCC[C@H](C(=O
    )Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc
    (n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)N
    CCC[NH+](C)C)C)[NH3+]; Cn1cc(NC(=O)c2cc(
    NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C
    (=O)NCC[CH]([NH3+])C(=O)Nc5cn(C)c(n5)C(=
    O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc
    8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C; C
    n1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3
    )C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(C(=O)Nc5c
    n(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7
    )C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCC[N
    H+](C)C)C)[NH3+]; Cn1cc(NC(=O)c2cc(NC(=O
    )c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)N
    CC[C@@H]([NH3+])C(=O)Nc5cn(C)c(n5)C(=O)N
    c6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn
    (C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C    		 3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium
    25669
    K51
    CHEMBL495709
    ZINC000016052699    		 1 C18 H19 N5 O InChI=1S/C18H19N5O/c1-12(
    2)15(11-24)21-17-7-8-18-2
    0-10-16(23(18)22-17)14-5-
    3-13(9-19)4-6-14/h3-8,10,
    12,15,24H,11H2,1-2H3,(H,2
    1,22)/t15-/m1/s1;
    CQZVJEKKNHOFNB-OAHLLOKOSA-N    		 CC(C)[C@@H](CO)Nc1ccc2ncc(n2n1)c3ccc(cc3
    )C#N; N#Cc3ccc(c1cnc2ccc(nn12)NC(C(C)C)C
    O)cc3; CC(C)C(CO)Nc1ccc2ncc(n2n1)c3ccc(c
    c3)C#N; CC(C)[CH](CO)Nc1ccc2ncc(n2n1)c3c
    cc(cc3)C#N    		 4-(6-{[(1S)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}IMIDAZO[1,2-B]PYRIDAZIN-3-YL)BENZONITRILE
    25670
    K52
    CHEMBL4588817    		 2 C21 H22 N4 O4 S InChI=1S/C21H22N4O4S/c1-1
    4(16-9-11-18(12-10-16)30(
    28,29)24-15(2)26)22-21(27
    )20-13-19(23-25(20)3)17-7
    -5-4-6-8-17/h4-14H,1-3H3,
    (H,22,27)(H,24,26)/t14-/m
    1/s1;
    ALORMMGXOAQIFS-CQSZACIVSA-N    		 C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3
    )[S](=O)(=O)NC(C)=O; CC(c1ccc(cc1)S(=O)(
    =O)NC(=O)C)NC(=O)c2cc(nn2C)c3ccccc3; C[C
    @H](c1ccc(cc1)S(=O)(=O)NC(=O)C)NC(=O)c2c
    c(nn2C)c3ccccc3; C[C@@H](NC(=O)c1cc(nn1C
    )c2ccccc2)c3ccc(cc3)[S](=O)(=O)NC(C)=O    		 ~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide
    25671
    K53
    CHEMBL1233803
    ZINC000058638736    		 2 C31 H35 N3 O9 S InChI=1S/C31H35N3O9S/c1-2
    0(2)16-33(44(39,40)22-12-
    13-27-28(15-22)42-19-41-2
    7)17-26(36)23(14-21-8-4-3
    -5-9-21)32-30(37)29-18-34
    (31(38)43-29)24-10-6-7-11
    -25(24)35/h3-13,15,20,23,
    26,29,35-36H,14,16-19H2,1
    -2H3,(H,32,37)/t23-,26+,2
    9-/m0/s1;
    ACRHTKSQCOUKAC-LBGGBARHSA-N    		 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH
    ]2CN(C(=O)O2)c3ccccc3O)[S](=O)(=O)c4ccc5
    OCOc5c4; O=C(NC(Cc1ccccc1)C(O)CN(CC(C)C)
    S(=O)(=O)c3cc2OCOc2cc3)C5OC(=O)N(c4c(O)c
    ccc4)C5; CC(C)C[N@@](C[C@H]([C@H](Cc1ccc
    cc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3O)O)
    S(=O)(=O)c4ccc5c(c4)OCO5; CC(C)CN(C[C@@H
    ](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O
    )O2)c3ccccc3O)[S](=O)(=O)c4ccc5OCOc5c4;
    CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O
    2)c3ccccc3O)O)S(=O)(=O)c4ccc5c(c4)OCO5    		 (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxyphenyl)-2 -oxo-1,3-oxazolidine-5-carboxamide;
    (5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-3-(2-hydroxyp henyl)-2-oxooxazolidine-5-carboxamide
    25672
    K54
    CHEMBL1233804
    ZINC000058638738    		 2 C32 H33 F3 N4 O6 S2 InChI=1S/C32H33F3N4O6S2/c
    1-20(2)16-38(47(43,44)22-
    12-13-24-29(15-22)46-19-3
    6-24)17-27(40)25(14-21-8-
    4-3-5-9-21)37-30(41)28-18
    -39(31(42)45-28)26-11-7-6
    -10-23(26)32(33,34)35/h3-
    13,15,19-20,25,27-28,40H,
    14,16-18H2,1-2H3,(H,37,41
    )/t25-,27+,28-/m0/s1;
    NMADTNHSJGJGDP-ITHJLQSDSA-N    		 FC(F)(F)c1ccccc1N5C(=O)OC(C(=O)NC(Cc2ccc
    cc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4ncsc4c3
    )C5; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C
    (=O)O2)c3ccccc3C(F)(F)F)O)S(=O)(=O)c4ccc
    5c(c4)scn5; CC(C)CN(C[C@@H](O)[C@H](Cc1c
    cccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3C(
    F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4; CC(C)C[
    N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]
    2CN(C(=O)O2)c3ccccc3C(F)(F)F)O)S(=O)(=O)
    c4ccc5c(c4)scn5; CC(C)CN(C[CH](O)[CH](Cc
    1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3ccccc3C(
    F)(F)F)[S](=O)(=O)c4ccc5ncsc5c4    		 (5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide;
    (5S)-N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[2-(trifluoromethyl)phenyl]oxazolidine-5-carboxamide
    25673
    K55
    CHEMBL375471
    ZINC000028652287    		 4 C24 H27 F4 N O4 InChI=1S/C24H27F4NO4/c1-3
    -5-10-33-21-9-6-15(11-16(
    4-2)23(31)32)12-17(21)14-
    29-22(30)19-8-7-18(13-20(
    19)25)24(26,27)28/h6-9,12
    -13,16H,3-5,10-11,14H2,1-
    2H3,(H,29,30)(H,31,32)/t1
    6-/m0/s1;
    AJSFKATVCYWKJN-INIZCTEOSA-N    		 CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2c
    cc(cc2F)C(F)(F)F; FC(F)(F)c1ccc(c(F)c1)C
    (=O)NCc2cc(ccc2OCCCC)CC(C(=O)O)CC; CCCCO
    c1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)CC(C
    C)C(=O)O; CCCCOc1ccc(C[C@H](CC)C(O)=O)cc
    1CNC(=O)c2ccc(cc2F)C(F)(F)F; CCCCOc1ccc(
    cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)C[C@H](CC)
    C(=O)O    		 (2S)-2-{4-butoxy-3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic acid;
    (S)-2-{4-butoxy-3-[(2-fluoro-4-trifluoromethylbenzoylamino)methyl]benzyl} butyric acid
    25674
    K56
    CHEMBL4285233
    ZINC000196129219    		 4 C24 H27 N5 O3 InChI=1S/C24H27N5O3/c1-31
    -21-11-18-20(12-22(21)32-
    2)25-15-26-23(18)28-9-7-1
    6(8-10-28)13-29-14-17-5-3
    -4-6-19(17)27-24(29)30/h3
    -6,11-12,15-16H,7-10,13-1
    4H2,1-2H3,(H,27,30);
    GWXCGEJJQFHPPA-UHFFFAOYSA-N    		 COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5cccc
    c5NC4=O; COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccc
    cc5NC4=O)c2cc1OC    		 3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one
    25675
    K57
    CHEMBL54191
    ZINC000013797470    		 4 C28 H37 N3 O5 S InChI=1S/C28H37N3O5S/c1-1
    7-19(13-10-14-21(17)32)24
    (34)29-20(15-18-11-8-7-9-
    12-18)22(33)26(36)31-16-3
    7-28(5,6)23(31)25(35)30-2
    7(2,3)4/h7-14,20,22-23,32
    -33H,15-16H2,1-6H3,(H,29,
    34)(H,30,35)/t20-,22-,23+
    /m0/s1;
    CGFVYUGIPISJQG-ACIOBRDBSA-N    		 Cc1c(O)cccc1C(=O)N[CH](Cc2ccccc2)[CH](O)
    C(=O)N3CSC(C)(C)[CH]3C(=O)NC(C)(C)C; O=C
    (NC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)c1cccc(O
    )c1C)Cc2ccccc2)CSC3(C)C; Cc1c(cccc1O)C(=
    O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC(C)
    (C)C)(C)C)O; Cc1c(cccc1O)C(=O)N[C@@H](Cc
    2ccccc2)C(C(=O)N3CSC([C@H]3C(=O)NC(C)(C)
    C)(C)C)O; Cc1c(O)cccc1C(=O)N[C@@H](Cc2cc
    ccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)
    NC(C)(C)C    		 (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide;
    KNI-577
    25676
    K58
    CHEMBL4435368    		 2 C20 H19 N3 O3 InChI=1S/C20H19N3O3/c1-13
    (14-8-10-16(11-9-14)20(25
    )26)21-19(24)18-12-17(22-
    23(18)2)15-6-4-3-5-7-15/h
    3-13H,1-2H3,(H,21,24)(H,2
    5,26)/t13-/m1/s1;
    ONVWOXXFKHGWTI-CYBMUJFWSA-N    		 C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(c
    c3)C(O)=O; C[C@H](c1ccc(cc1)C(=O)O)NC(=O
    )c2cc(nn2C)c3ccccc3; C[CH](NC(=O)c1cc(nn
    1C)c2ccccc2)c3ccc(cc3)C(O)=O; CC(c1ccc(c
    c1)C(=O)O)NC(=O)c2cc(nn2C)c3ccccc3    		 4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
    25677
    K5A
    CHEMBL3929927    		 4 C27 H28 N6 O3 S2 InChI=1S/C27H28N6O3S2/c1-
    17-13-20(15-28)14-18(2)24
    (17)36-26-25-23(9-12-37-2
    5)31-27(32-26)30-21-7-10-
    33(11-8-21)16-19-3-5-22(6
    -4-19)38(29,34)35/h3-6,9,
    12-14,21H,7-8,10-11,16H2,
    1-2H3,(H2,29,34,35)(H,30,
    31,32);
    ZTRXHQCTETXYCC-UHFFFAOYSA-N    		 Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)
    Cc5ccc(cc5)S(=O)(=O)N)C)C#N; Cc1cc(cc(C)
    c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)
    =O)nc5ccsc25)C#N; Cc1c(c(cc(c1)C#N)C)Oc3
    c2c(ccs2)nc(n3)NC4CCN(CC4)Cc5ccc(cc5)S(N
    )(=O)=O    		 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide
    25678
    K5B    		 4 C8 H12 O7 InChI=1S/C8H12O7/c9-2-5-7
    (12)6(11)4(15-5)1-3(10)8(
    13)14/h4-7,9,11-12H,1-2H2
    ,(H,13,14)/t4-,5+,6+,7+/m
    0/s1;
    HVHHMEMCULPBED-BDVNFPICSA-N    		 C(C1C(C(C(O1)CO)O)O)C(=O)C(=O)O; OC[C@H]
    1O[C@@H](CC(=O)C(O)=O)[C@@H](O)[C@@H]1O;
    C([C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)C(
    =O)C(=O)O; OC[CH]1O[CH](CC(=O)C(O)=O)[CH
    ](O)[CH]1O    		 4,7-anhydro-3-deoxy-D-gluco-oct-2-ulosonic acid;
    4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid
    25679
    K5C
    CHEMBL4094163    		 7 C29 H30 N6 O3 S2 InChI=1S/C29H30N6O3S2/c1-
    19-16-22(4-3-12-30)17-20(
    2)26(19)38-28-27-25(11-15
    -39-27)33-29(34-28)32-23-
    9-13-35(14-10-23)18-21-5-
    7-24(8-6-21)40(31,36)37/h
    3-8,11,15-17,23H,9-10,13-
    14,18H2,1-2H3,(H2,31,36,3
    7)(H,32,33,34)/b4-3+;
    GVCHBMCBPBRORW-ONEGZZNKSA-N    		 Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)
    Cc5ccc(cc5)S(=O)(=O)N)C)C=CC#N; Cc1cc(cc
    (c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(c
    c5)S(=O)(=O)N)C)/C=C/C#N; Cc1cc(C=CC#N)c
    c(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)
    (=O)=O)nc5ccsc25; Cc1cc(\C=C\C#N)cc(C)c1
    Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O
    )nc5ccsc25; Cc1cc(\C=C\C#N)cc(C)c1Oc3c2c
    (ccs2)nc(n3)NC5CCN(Cc4ccc(cc4)S(N)(=O)=O
    )CC5    		 4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide
    25680
    K5D    		 2 C14 H16 Br N O3 InChI=1S/C14H16BrNO3/c15-
    9-2-1-3-10(6-9)19-7-13(17
    )16-12-5-8-4-11(8)14(12)1
    8/h1-3,6,8,11-12,14,18H,4
    -5,7H2,(H,16,17)/t8?,11?,
    12-,14+/m1/s1;
    ZHUQGQJYDVDPGM-GJBBRRBDSA-N    		 c1cc(cc(c1)Br)OCC(=O)N[C@@H]2C[C@@H]3C[C
    @@H]3[C@@H]2O; c1cc(cc(c1)Br)OCC(=O)NC2C
    C3CC3C2O; O[CH]1[CH](C[CH]2C[CH]12)NC(=O
    )COc3cccc(Br)c3; O[C@@H]1[C@@H](C[C@@H]2
    C[C@H]12)NC(=O)COc3cccc(Br)c3; c3cc(Br)c
    c(OCC(=O)NC2C(C1C(C1)C2)O)c3    		 2-(3-bromophenoxy)-N-[(1S,2S,3R,5S)-2-hydroxybicyclo[3.1.0]hexan-3-yl]acetamide
    25681
    K5E
    ZINC000103547347    		 2 C14 H16 N2 O2 S InChI=1S/C14H16N2O2S/c17-
    9-4-1-3-8(7-9)13-12-10(15
    -14(19)16-13)5-2-6-11(12)
    18/h1,3-4,7,11,13,17-18H,
    2,5-6H2,(H2,15,16,19)/t11
    -,13+/m1/s1;
    RZXURKNWIBRDDX-YPMHNXCESA-N    		 S=C3NC1=C(C(O)CCC1)C(c2cccc(O)c2)N3; O[C
    H]1CCCC2=C1[CH](NC(=S)N2)c3cccc(O)c3; O[
    C@@H]1CCCC2=C1[C@@H](NC(=S)N2)c3cccc(O)c
    3; c1cc(cc(c1)O)C2C3=C(CCCC3O)NC(=S)N2;
    c1cc(cc(c1)O)[C@H]2C3=C(CCCC3O)NC(=S)N2    		 (4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione
    25682
    K5F
    CHEMBL2180795
    ZINC000068267366    		 4 C21 H20 N6 O2 InChI=1S/C21H20N6O2/c1-25
    (2)21(29)16-12-22-26(3)19
    (16)20(28)23-15-9-10-27-1
    3-17(24-18(27)11-15)14-7-
    5-4-6-8-14/h4-13H,1-3H3,(
    H,23,28);
    BVARGKCDJUUMRO-UHFFFAOYSA-N    		 Cn1c(c(cn1)C(=O)N(C)C)C(=O)Nc2ccn3cc(nc3
    c2)c4ccccc4; O=C(c1cnn(C)c1C(=O)Nc1cc2nc
    (cn2cc1)c1ccccc1)N(C)C; CN(C)C(=O)c1cnn(
    C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4    		 N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
    25683
    K5G    		 14 C14 H16 Br N O3 S InChI=1S/C14H16BrNO3S/c15
    -10-3-1-4-11(9-10)19-7-2-
    5-13(17)16-12-6-8-20-14(1
    2)18/h1,3-4,9,12H,2,5-8H2
    ,(H,16,17)/t12-/m0/s1;
    WTRVPDIAMVDWRQ-LBPRGKRZSA-N    		 c1cc(cc(c1)Br)OCCCC(=O)N[C@H]2CCSC2=O; c
    1cc(cc(c1)Br)OCCCC(=O)NC2CCSC2=O; Brc1cc
    cc(OCCCC(=O)N[CH]2CCSC2=O)c1; Brc1cccc(O
    CCCC(=O)N[C@H]2CCSC2=O)c1; Brc2cc(OCCCC(
    NC1C(SCC1)=O)=O)ccc2    		 4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide
    25684
    K5H    		 0 C6 H10 F3 N O4 S InChI=1S/C6H10F3NO4S/c7-6
    (8,9)5(13,14)2-15-1-3(10)
    4(11)12/h3,13-14H,1-2,10H
    2,(H,11,12)/t3-/m0/s1;
    XESGJTIYWUVVAW-VKHMYHEASA-N    		 C(C(C(=O)O)N)SCC(C(F)(F)F)(O)O; N[CH](CS
    CC(O)(O)C(F)(F)F)C(O)=O; C([C@@H](C(=O)O
    )N)SCC(C(F)(F)F)(O)O; N[C@@H](CSCC(O)(O)
    C(F)(F)F)C(O)=O    		 (2~{R})-2-azanyl-3-[3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)propyl]sulfanyl-propanoic acid
    25685
    K5I
    CHEMBL1895167    		 1 C19 H11 F3 N2 O2 S2 InChI=1S/C19H11F3N2O2S2/c
    20-19(21,22)13-9-14(15-7-
    4-8-27-15)24-17(12(13)10-
    23)28-16(18(25)26)11-5-2-
    1-3-6-11/h1-9,16H,(H,25,2
    6);
    ABUKUMWSIDVZJQ-UHFFFAOYSA-N    		 OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)c2sccc2)
    c3ccccc3; c1ccc(cc1)C(C(=O)O)Sc2c(c(cc(n
    2)c3cccs3)C(F)(F)F)C#N    		 2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
    25686
    K5J    		 2 C17 H21 N O5 S InChI=1S/C17H21NO5S/c1-24
    (21,22)13-5-2-4-12(10-13)
    23-7-3-6-16(19)18-15-9-11
    -8-14(11)17(15)20/h2,4-5,
    10-11,14-15H,3,6-9H2,1H3,
    (H,18,19)/t11-,14-,15-/m1
    /s1;
    MNLBJMNPVMBTLW-KCPJHIHWSA-N    		 C[S](=O)(=O)c1cccc(OCCCC(=O)N[CH]2C[CH]3
    C[CH]3C2=O)c1; c1(cccc(c1)S(C)(=O)=O)OCC
    CC(NC3CC2CC2C3=O)=O; C[S](=O)(=O)c1cccc(
    OCCCC(=O)N[C@@H]2C[C@H]3C[C@H]3C2=O)c1;
    CS(=O)(=O)c1cccc(c1)OCCCC(=O)NC2CC3CC3C2
    =O; CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@@H]
    2C[C@H]3C[C@H]3C2=O    		 4-[3-(methylsulfonyl)phenoxy]-N-[(1R,3R,5R)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide
    25687
    K5K
    CHEMBL4520837    		 2 C21 H20 Cl2 N2 O6 S InChI=1S/C21H20Cl2N2O6S/c
    1-11-7-16-14(20(23)19(11)
    22)8-17(25(16)2)21(29)24-
    15(9-26)12-3-5-13(6-4-12)
    32(30,31)10-18(27)28/h3-8
    ,15,26H,9-10H2,1-2H3,(H,2
    4,29)(H,27,28)/t15-/m1/s1;
    CJEJFFCPVBZSIE-OAHLLOKOSA-N    		 Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[CH](CO
    )c3ccc(cc3)[S](=O)(=O)CC(O)=O; Cc1cc2c(c
    c(n2C)C(=O)N[C@H](CO)c3ccc(cc3)S(=O)(=O)
    CC(=O)O)c(c1Cl)Cl; Cc1cc2c(cc(n2C)C(=O)N
    C(CO)c3ccc(cc3)S(=O)(=O)CC(=O)O)c(c1Cl)C
    l; Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[C@H
    ](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O    		 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid
    25688
    K5L    		 0 C6 H9 N O6 InChI=1S/C6H9NO6/c7-3(6(1
    1)12)2-13-5(10)1-4(8)9/h3
    H,1-2,7H2,(H,8,9)(H,11,12
    )/t3-/m1/s1;
    IAJQGHDQMBZRHZ-GSVOUGTGSA-N    		 N[CH](COC(=O)CC(O)=O)C(O)=O; C(C(C(=O)O)
    N)OC(=O)CC(=O)O; C([C@H](C(=O)O)N)OC(=O)
    CC(=O)O; N[C@H](COC(=O)CC(O)=O)C(O)=O    		 (2~{R})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid
    25689
    K5M    		 2 C17 H21 N O5 S InChI=1S/C17H21NO5S/c1-24
    (21,22)13-5-2-4-12(10-13)
    23-7-3-6-16(19)18-15-9-11
    -8-14(11)17(15)20/h2,4-5,
    10-11,14-15H,3,6-9H2,1H3,
    (H,18,19)/t11-,14-,15-/m0
    /s1;
    MNLBJMNPVMBTLW-CQDKDKBSSA-N    		 CS(=O)(=O)c1cccc(c1)OCCCC(=O)N[C@H]2C[C@
    @H]3C[C@@H]3C2=O; c3(OCCCC(NC2CC1CC1C2=O
    )=O)cccc(c3)S(C)(=O)=O; C[S](=O)(=O)c1cc
    cc(OCCCC(=O)N[CH]2C[CH]3C[CH]3C2=O)c1; C
    S(=O)(=O)c1cccc(c1)OCCCC(=O)NC2CC3CC3C2=
    O; C[S](=O)(=O)c1cccc(OCCCC(=O)N[C@H]2C[
    C@@H]3C[C@@H]3C2=O)c1    		 4-[3-(methylsulfonyl)phenoxy]-N-[(1S,3S,5S)-2-oxobicyclo[3.1.0]hexan-3-yl]butanamide
    25690
    K5N
    CHEMBL4528650    		 2 C21 H22 N4 O4 S InChI=1S/C21H22N4O4S/c1-1
    4(15-9-11-17(12-10-15)20(
    26)24-30(3,28)29)22-21(27
    )19-13-18(23-25(19)2)16-7
    -5-4-6-8-16/h4-14H,1-3H3,
    (H,22,27)(H,24,26)/t14-/m
    1/s1;
    MRQUJSLINQBOAA-CQSZACIVSA-N    		 C[C@H](c1ccc(cc1)C(=O)NS(=O)(=O)C)NC(=O)
    c2cc(nn2C)c3ccccc3; C[CH](NC(=O)c1cc(nn1
    C)c2ccccc2)c3ccc(cc3)C(=O)N[S](C)(=O)=O;
    C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(
    cc3)C(=O)N[S](C)(=O)=O; CC(c1ccc(cc1)C(=
    O)NS(=O)(=O)C)NC(=O)c2cc(nn2C)c3ccccc3    		 2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
    25691
    K5P
    CHEMBL4444823    		 4 C27 H27 N O4 InChI=1S/C27H27NO4/c1-27(
    2,3)18-11-13-19(14-12-18)
    28-24(17-9-15-20(32-4)16-
    10-17)23(26(30)31)21-7-5-
    6-8-22(21)25(28)29/h5-16,
    23-24H,1-4H3,(H,30,31)/t2
    3-,24+/m0/s1;
    VLZBEPGIJKIYGT-BJKOFHAPSA-N    		 CC(C)(C)c1ccc(cc1)N2C(C(c3ccccc3C2=O)C(=
    O)O)c4ccc(cc4)OC; CC(C)(C)c1ccc(cc1)N2[C
    @@H]([C@H](c3ccccc3C2=O)C(=O)O)c4ccc(cc4
    )OC; c4c(N3C(c1ccc(cc1)OC)C(c2ccccc2C3=O
    )C(=O)O)ccc(c4)C(C)(C)C; COc1ccc(cc1)[CH
    ]2[CH](C(O)=O)c3ccccc3C(=O)N2c4ccc(cc4)C
    (C)(C)C; COc1ccc(cc1)[C@@H]2[C@@H](C(O)=
    O)c3ccccc3C(=O)N2c4ccc(cc4)C(C)(C)C    		 (3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
    25692
    K5Q
    ZINC000095920884    		 4 C22 H19 N O7 InChI=1S/C22H19NO7/c24-19
    (25)8-6-14-11-29-21-18(30
    -14)7-5-13(20(21)22(26)27
    )9-16-15-4-2-1-3-12(15)10
    -17(16)23-28/h1-5,7,9,14,
    28H,6,8,10-11H2,(H,24,25)
    (H,26,27)/b16-9+,23-17+/t
    14-/m0/s1;
    ATOXVCQZZLATRT-WKXZFCCTSA-N    		 O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)\C=C4/c3
    ccccc3CC4=N\O; ON=C1Cc2ccccc2C1=Cc3ccc4O
    [CH](CCC(O)=O)COc4c3C(O)=O; c1ccc2c(c1)C
    C(=NO)C2=Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O
    )O; c1ccc\2c(c1)C/C(=N\O)/C2=C/c3ccc4c(c
    3C(=O)O)OC[C@@H](O4)CCC(=O)O; O\N=C\1Cc2
    ccccc2C\1=C\c3ccc4O[C@@H](CCC(O)=O)COc4c
    3C(O)=O    		 (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    25693
    K5R
    CHEMBL3685450
    ZINC000169701676    		 4 C21 H21 N7 O2 InChI=1S/C21H21N7O2/c1-28
    (2)21(30)15-7-8-22-11-18(
    15)27-20(29)19-17(25-14-9
    -23-12-24-10-14)6-5-16(26
    -19)13-3-4-13/h5-13,25H,3
    -4H2,1-2H3,(H,27,29);
    JUNZHJXKKCZELA-UHFFFAOYSA-N    		 CN(C)C(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3
    )Nc4cncnc4; CN(C)C(=O)c1ccncc1NC(=O)c2nc
    (ccc2Nc3cncnc3)C4CC4; O=C(Nc1cnccc1C(=O)
    N(C)C)c1nc(ccc1Nc1cncnc1)C1CC1    		 6-cyclopropyl-N-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    25694
    K5S
    CHEMBL4557373    		 4 C29 H27 Cl F N O5 InChI=1S/C29H27ClFNO5/c1-
    29(2,3)22-8-6-18(14-23(22
    )30)32-27(16-4-9-24-25(12
    -16)37-11-10-36-24)20(15-
    26(33)34)19-7-5-17(31)13-
    21(19)28(32)35/h4-9,12-14
    ,20,27H,10-11,15H2,1-3H3,
    (H,33,34)/t20-,27+/m0/s1;
    JAIAHSWXASHNQH-CCLHPLFOSA-N    		 CC(C)(C)c1ccc(cc1Cl)N2C(C(c3ccc(cc3C2=O)
    F)CC(=O)O)c4ccc5c(c4)OCCO5; CC(C)(C)c1cc
    c(cc1Cl)N2[CH]([CH](CC(O)=O)c3ccc(F)cc3C
    2=O)c4ccc5OCCOc5c4; Fc1ccc5c(c1)C(=O)N(c
    2cc(Cl)c(C(C)(C)C)cc2)C(c4cc3OCCOc3cc4)C
    5CC(O)=O; CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([
    C@H](c3ccc(cc3C2=O)F)CC(=O)O)c4ccc5c(c4)
    OCCO5; CC(C)(C)c1ccc(cc1Cl)N2[C@@H]([C@@
    H](CC(O)=O)c3ccc(F)cc3C2=O)c4ccc5OCCOc5c
    4    		 [(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
    25695
    K5T    		 2 C27 H47 N11 O11 InChI=1S/C27H47N11O11/c1-
    14(29)25(46)38-16(24(30)4
    5)6-7-18(39)37-17(26(47)3
    6-15(2)27(48)49)5-3-4-8-3
    1-20(41)10-33-22(43)12-35
    -23(44)13-34-21(42)11-32-
    19(40)9-28/h14-17H,3-13,2
    8-29H2,1-2H3,(H2,30,45)(H
    ,31,41)(H,32,40)(H,33,43)
    (H,34,42)(H,35,44)(H,36,4
    7)(H,37,39)(H,38,46)(H,48
    ,49)/t14-,15+,16+,17-/m0/
    s1;
    HUYIRRKHPBSVEV-HZMVEIRTSA-N    		 CC(C(=O)NC(CCC(=O)NC(CCCCNC(=O)CNC(=O)CN
    C(=O)CNC(=O)CNC(=O)CN)C(=O)NC(C)C(=O)O)C
    (=O)N)N; C[CH](N)C(=O)N[CH](CCC(=O)N[CH]
    (CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C
    N)C(=O)N[CH](C)C(O)=O)C(N)=O; C[C@H](N)C
    (=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(
    =O)CNC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@H](C
    )C(O)=O)C(N)=O; C[C@@H](C(=O)N[C@H](CCC(
    =O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=
    O)CNC(=O)CN)C(=O)N[C@H](C)C(=O)O)C(=O)N)
    N    		 (2~{R})-2-[[(2~{S})-2-[[(4~{R})-5-azanyl-4-[[(2~{S})-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-6-[2-[2-[2-[2-(2-azanylethanoylamino)ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]hexanoyl]amino]propanoic acid
    25696
    K5U
    ZINC000000819398    		 1 C16 H13 Cl N4 O S InChI=1S/C16H13ClN4OS/c17
    -12-6-1-2-7-13(12)20-16-2
    1-14(10-23-16)15(22)19-9-
    11-5-3-4-8-18-11/h1-8,10H
    ,9H2,(H,19,22)(H,20,21);
    VDDLYKLMQUPGRR-UHFFFAOYSA-N    		 c1ccc(c(c1)Nc2nc(cs2)C(=O)NCc3ccccn3)Cl;
    Clc1ccccc1Nc2scc(n2)C(=O)NCc3ccccn3    		 2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
    25697
    K5V
    CHEMBL269755
    ZINC000000157527    		 2 C6 H7 N O InChI=1S/C6H7NO/c7-5-2-1-
    3-6(8)4-5/h1-4,8H,7H2;
    CWLKGDAVCFYWJK-UHFFFAOYSA-N    		 c1cc(cc(c1)O)N; c1(cc(N)ccc1)O; Nc1cccc(
    O)c1    		 3-aminophenol
    25698
    K5W
    ZINC000040231115    		 2 C6 H5 F2 N O2 S InChI=1S/C6H5F2NO2S/c7-4-
    2-1-3-5(6(4)8)12(9,10)11/
    h1-3H,(H2,9,10,11);
    DWBWMAAYLWUXQK-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cccc(F)c1F; c1cc(c(c(c1)S(
    =O)(=O)N)F)F    		 2,3-bis(fluoranyl)benzenesulfonamide
    25699
    K5Y
    CHEMBL230056
    ZINC000003799072    		 1 C25 H37 N O4 InChI=1S/C25H37NO4/c27-20
    -23-18-22(13-14-24(23)28)
    25(29)19-26-15-7-1-2-8-16
    -30-17-9-6-12-21-10-4-3-5
    -11-21/h3-5,10-11,13-14,1
    8,25-29H,1-2,6-9,12,15-17
    ,19-20H2/t25-/m0/s1;
    GIIZNNXWQWCKIB-VWLOTQADSA-N    		 c1ccc(cc1)CCCCOCCCCCCNC[C@@H](c2ccc(c(c2
    )CO)O)O; c1ccc(cc1)CCCCOCCCCCCNCC(c2ccc(
    c(c2)CO)O)O; c1c(cccc1)CCCCOCCCCCCNCC(O)
    c2cc(c(cc2)O)CO; OCc1cc(ccc1O)[C@@H](O)C
    NCCCCCCOCCCCc2ccccc2; OCc1cc(ccc1O)[CH](
    O)CNCCCCCCOCCCCc2ccccc2    		 salmeterol;
    2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]phenol
    25700
    K5Z    		 2 C14 H17 N3 S InChI=1S/C14H17N3S/c15-8-
    4-7-12-11(9-13(18-12)14(1
    6)17)10-5-2-1-3-6-10/h1-3
    ,5-6,9H,4,7-8,15H2,(H3,16
    ,17);
    MCPMDVYDZQBIHS-UHFFFAOYSA-N    		 [H]/N=C(\c1cc(c(s1)CCCN)c2ccccc2)/N; NCC
    Cc1sc(cc1c2ccccc2)C(N)=N; c1ccc(cc1)c2cc
    (sc2CCCN)C(=N)N    		 5-(3-azanylpropyl)-4-phenyl-thiophene-2-carboximidamide
    25701
    K60
    CHEMBL373518
    ZINC000049776221    		 2 C32 H34 F3 N3 O8 S InChI=1S/C32H34F3N3O8S/c1
    -20(2)16-37(47(42,43)24-1
    1-12-27-28(15-24)45-19-44
    -27)17-26(39)25(13-21-7-4
    -3-5-8-21)36-30(40)29-18-
    38(31(41)46-29)23-10-6-9-
    22(14-23)32(33,34)35/h3-1
    2,14-15,20,25-26,29,39H,1
    3,16-19H2,1-2H3,(H,36,40)
    /t25-,26+,29-/m0/s1;
    IAINWMUGEQGIGE-HFASVGIHSA-N    		 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O
    )[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)O)
    S(=O)(=O)c4ccc5c(c4)OCO5; CC(C)CN(C[C@@H
    ](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O
    )O2)c3cccc(c3)C(F)(F)F)[S](=O)(=O)c4ccc5
    OCOc5c4; CC(C)CN(C[CH](O)[CH](Cc1ccccc1)
    NC(=O)[CH]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F
    )[S](=O)(=O)c4ccc5OCOc5c4; CC(C)CN(CC(C(
    Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3cccc(c3)C
    (F)(F)F)O)S(=O)(=O)c4ccc5c(c4)OCO5; FC(F
    )(F)c1cc(ccc1)N5C(=O)OC(C(=O)NC(Cc2ccccc
    2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4OCOc4c3)C
    5    		 5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr ifluoromethyl)phenyl]-5-oxazolidinecarboxamide;
    (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(trifluoro methyl)phenyl]-1,3-oxazolidine-5-carboxamide
    25702
    K62
    CHEMBL220078
    ZINC000043315966    		 2 C33 H37 N3 O9 S InChI=1S/C33H37N3O9S/c1-2
    1(2)17-35(46(41,42)26-12-
    13-29-30(16-26)44-20-43-2
    9)18-28(38)27(14-23-8-5-4
    -6-9-23)34-32(39)31-19-36
    (33(40)45-31)25-11-7-10-2
    4(15-25)22(3)37/h4-13,15-
    16,21,27-28,31,38H,14,17-
    20H2,1-3H3,(H,34,39)/t27-
    ,28+,31-/m0/s1;
    GNJDFMNCMAQPGN-QXIHQKPUSA-N    		 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)
    [C@@H]2CN(C(=O)O2)c3cccc(c3)C(C)=O)[S](=
    O)(=O)c4ccc5OCOc5c4; CC(C)C[N@@](C[C@H](
    [C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)
    c3cccc(c3)C(=O)C)O)S(=O)(=O)c4ccc5c(c4)O
    CO5; CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=
    O)[CH]2CN(C(=O)O2)c3cccc(c3)C(C)=O)[S](=
    O)(=O)c4ccc5OCOc5c4; O=C(c1cc(ccc1)N5C(=
    O)OC(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=
    O)(=O)c3ccc4OCOc4c3)C5)C; CC(C)CN(CC(C(C
    c1ccccc1)NC(=O)C2CN(C(=O)O2)c3cccc(c3)C(
    =O)C)O)S(=O)(=O)c4ccc5c(c4)OCO5    		 (5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)pr opyl]-2-oxo-5-oxazolidinecarboxamide;
    (5S)-3-(3-acetylphenyl)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2- oxo-1,3-oxazolidine-5-carboxamide
    25703
    K63
    CHEMBL248380
    ZINC000028897558    		 4 C27 H22 F N3 O3 InChI=1S/C27H22FN3O3/c1-3
    -34-24-7-5-4-6-20(24)17-8
    -10-18(11-9-17)25-22(15-2
    9)26(30-16(2)27(32)33)21-
    14-19(28)12-13-23(21)31-2
    5/h4-14,16H,3H2,1-2H3,(H,
    30,31)(H,32,33)/t16-/m1/s
    1;
    SXFYSRMCZRZBKE-MRXNPFEDSA-N    		 CCOc1ccccc1c2ccc(cc2)c3c(c(c4cc(ccc4n3)F
    )N[C@H](C)C(=O)O)C#N; CCOc1ccccc1c2ccc(c
    c2)c3c(c(c4cc(ccc4n3)F)NC(C)C(=O)O)C#N;
    CCOc1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[C
    @H](C)C(O)=O)c3C#N; O=C(O)C(C)Nc1c2cc(F)
    ccc2nc(c1C#N)c1ccc(cc1)c1ccccc1OCC; CCOc
    1ccccc1c2ccc(cc2)c3nc4ccc(F)cc4c(N[CH](C
    )C(O)=O)c3C#N    		 N-[3-cyano-2-(2'-ethoxy[1,1'-biphenyl]-4-yl)-6-fluoroquinolin-4-yl]-D-alanine
    25704
    K64
    ZINC000058638741    		 0 C32 H37 N3 O5 S InChI=1S/C32H37N3O5S/c1-2
    0-11-8-9-14-23(20)18-33-3
    0(39)28-32(3,4)41-19-35(2
    8)31(40)27(37)25(17-22-12
    -6-5-7-13-22)34-29(38)24-
    15-10-16-26(36)21(24)2/h5
    -16,25,28,31,36,40H,17-19
    H2,1-4H3,(H,33,39)(H,34,3
    8)/t25-,28+,31+/m0/s1;
    WPVYXAHRMQZVED-BOBPPRSMSA-N    		 O=C(NCc1ccccc1C)C4N(C(O)C(=O)C(NC(=O)c2c
    ccc(O)c2C)Cc3ccccc3)CSC4(C)C; Cc1ccccc1C
    NC(=O)[CH]2N(CSC2(C)C)[CH](O)C(=O)[CH](C
    c3ccccc3)NC(=O)c4cccc(O)c4C; Cc1ccccc1CN
    C(=O)[C@H]2N(CSC2(C)C)[C@H](O)C(=O)[C@H]
    (Cc3ccccc3)NC(=O)c4cccc(O)c4C; Cc1ccccc1
    CNC(=O)[C@@H]2C(SC[N@]2C(C(=O)[C@H](Cc3c
    cccc3)NC(=O)c4cccc(c4C)O)O)(C)C; Cc1cccc
    c1CNC(=O)C2C(SCN2C(C(=O)C(Cc3ccccc3)NC(=
    O)c4cccc(c4C)O)O)(C)C    		 3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 2-METHYL-BENZYLAMIDE;
    (R)-N-(2-METHYLBENZYL)-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROXY-2-METHYLBENZOYL) AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE
    25705
    K65    		 1 C14 H13 N3 O S InChI=1S/C14H13N3OS/c1-2-
    13(18)17-11-6-4-3-5-10(11
    )9-7-12(14(15)16)19-8-9/h
    2-8H,1H2,(H3,15,16)(H,17,
    18);
    FAZZESJAJBOANK-UHFFFAOYSA-N    		 NC(=N)c1scc(c1)c2ccccc2NC(=O)C=C; C=CC(=
    O)Nc1ccccc1c2cc(sc2)C(=N)N; [H]/N=C(\c1c
    c(cs1)c2ccccc2NC(=O)C=C)/N    		 ~{N}-[2-(5-carbamimidoylthiophen-3-yl)phenyl]prop-2-enamide
    25706
    K66
    CHEMBL1233807
    ZINC000058638742    		 1 C11 H9 Br4 N3 O2 InChI=1S/C11H9Br4N3O2/c1-
    17(2)11-16-9-7(14)5(12)6(
    13)8(15)10(9)18(11)3-4(19
    )20/h3H2,1-2H3,(H,19,20);
    PHAOTASRLQMKBE-UHFFFAOYSA-N    		 CN(C)c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)B
    r; CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(
    O)=O    		 [4,5,6,7-tetrabromo-2-(dimethylamino)-1H-benzimidazol-1-yl]acetic acid
    25707
    K67
    CHEMBL3948237
    ZINC000584905574    		 2 C29 H30 N2 O7 S2 InChI=1S/C29H30N2O7S2/c1-
    4-37-22-10-14-24(15-11-22
    )39(33,34)30-28-19-21(18-
    20(3)32)29(27-9-7-6-8-26(
    27)28)31-40(35,36)25-16-1
    2-23(13-17-25)38-5-2/h6-1
    7,19,30-31H,4-5,18H2,1-3H
    3;
    VUIVGOOWLHGDPZ-UHFFFAOYSA-N    		 CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)
    NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)C; CCOc1cc
    c(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O
    )(=O)c3ccc(OCC)cc3)c4ccccc24; O=S(=O)(Nc
    2c1ccccc1c(cc2CC(C)=O)NS(=O)(=O)c3ccc(cc
    3)OCC)c4ccc(cc4)OCC    		 N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)
    25708
    K68
    CHEMBL594575
    ZINC000045351746    		 1 C9 H4 Br4 N2 O2 InChI=1S/C9H4Br4N2O2/c10-
    4-5(11)7(13)9-8(6(4)12)14
    -2-15(9)1-3(16)17/h2H,1H2
    ,(H,16,17);
    WIMPWBKZHKEQQS-UHFFFAOYSA-N    		 c1nc2c(n1CC(=O)O)c(c(c(c2Br)Br)Br)Br; OC
    (=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12    		 (4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetic acid
    25709
    K69
    ZINC000006794095    		 1 C17 H20 N6 O2 InChI=1S/C17H20N6O2/c1-21
    -13-4-3-12(9-14(13)22(2)1
    7(21)24)20-15-10-16(19-11
    -18-15)23-5-7-25-8-6-23/h
    3-4,9-11H,5-8H2,1-2H3,(H,
    18,19,20);
    VTZPEUOJZAUNMQ-UHFFFAOYSA-N    		 CN1c2ccc(cc2N(C1=O)C)Nc3cc(ncn3)N4CCOCC4
    ; CN1C(=O)N(C)c2cc(Nc3cc(ncn3)N4CCOCC4)c
    cc12    		 1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one
    25710
    K6B    		 1 C14 H12 N4 S InChI=1S/C14H12N4S/c15-12
    -6-2-5-10(18-12)9-4-1-3-8
    -7-11(14(16)17)19-13(8)9/
    h1-7H,(H2,15,18)(H3,16,17
    );
    WHHUOSQZAXTKQL-UHFFFAOYSA-N    		 c1cc2cc(sc2c(c1)c3cccc(n3)N)C(=N)N; [H]/
    N=C(/c1cc2cccc(c2s1)c3cccc(n3)N)\N; NC(=
    N)c1sc2c(cccc2c3cccc(N)n3)c1    		 7-(6-azanylpyridin-2-yl)-1-benzothiophene-2-carboximidamide
    25711
    K6C    		 2 C26 H27 N5 O3 InChI=1S/C26H27N5O3/c1-30
    (2)26(32)19-7-5-18(6-8-19
    )13-14-31-17-24(28-29-31)
    20-9-11-23(27-16-20)22-15
    -21(33-3)10-12-25(22)34-4
    /h5-12,15-17H,13-14H2,1-4
    H3;
    IWENWSLJIVZDTH-UHFFFAOYSA-N    		 COc1ccc(OC)c(c1)c2ccc(cn2)c3cn(CCc4ccc(c
    c4)C(=O)N(C)C)nn3; CN(C)C(=O)c1ccc(cc1)C
    Cn1cc(nn1)c1ccc(nc1)c1cc(OC)ccc1OC; CN(C
    )C(=O)c1ccc(cc1)CCn2cc(nn2)c3ccc(nc3)c4c
    c(ccc4OC)OC    		 4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide
    25712
    K6F
    CHEMBL1707141
    ZINC000003126403    		 4 C10 H9 Cl N2 InChI=1S/C10H9ClN2/c1-6-7
    (2)13-10-5-8(11)3-4-9(10)
    12-6/h3-5H,1-2H3;
    CNNSWSHYGANWBM-UHFFFAOYSA-N    		 Cc1nc2ccc(Cl)cc2nc1C; Clc1cc2nc(C)c(C)nc
    2cc1; Cc1c(nc2cc(ccc2n1)Cl)C    		 6-chloro-2,3-dimethylquinoxaline
    25713
    K6G    		 12 C24 H51 N O7 P InChI=1S/C24H51NO7P/c1-5-
    6-7-8-9-10-11-12-13-14-15
    -16-17-18-24(27)30-21-23(
    26)22-32-33(28,29)31-20-1
    9-25(2,3)4/h23,26H,5-22H2
    ,1-4H3,(H,28,29);
    SCBAYHQXYOJTRE-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC
    C[N](C)(C)C)O; CCCCCCCCCCCCCCCC(=O)OCC(C
    OP(=O)(O)OCC[N](C)(C)C)O; CCCCCCCCCCCCCC
    CC(=O)OC[C@H](O)CO[P](O)(=O)OCC[N](C)(C)
    C; CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)
    (=O)OCC[N](C)(C)C    		 [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate
    25714
    K6H    		 10 C6 H5 Cl O4 InChI=1S/C6H5ClO4/c7-5(6(
    9)10)3-1-2-4(8)11-3/h1-3,
    5H,(H,9,10)/t3-,5+/m1/s1;
    KGCZGOVWTWDEQD-WUJLRWPWSA-N    		 C1=CC(=O)O[C@H]1[C@@H](C(=O)O)Cl; OC(=O)
    [C@@H](Cl)[C@@H]1OC(=O)C=C1; C1=CC(=O)OC
    1C(C(=O)O)Cl; O=C1OC(C=C1)C(Cl)C(=O)O; O
    C(=O)[CH](Cl)[CH]1OC(=O)C=C1    		 (2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl]ethanoic acid;
    5-CHLOROMUCONOLACTONE
    25715
    K6I
    ZINC000006818638    		 1 C19 H20 F N5 O2 S InChI=1S/C19H20FN5O2S/c1-
    12(2)7-10-25-18(27)16-17(
    22-9-8-21-16)24-19(25)28-
    11-15(26)23-14-6-4-3-5-13
    (14)20/h3-6,8-9,12H,7,10-
    11H2,1-2H3,(H,23,26);
    SNKVFQSPLUKPPE-UHFFFAOYSA-N    		 CC(C)CCN1C(=O)c2c(nccn2)N=C1SCC(=O)Nc3cc
    ccc3F; CC(C)CCN1C(=O)c2nccnc2N=C1SCC(=O)
    Nc3ccccc3F    		 ~{N}-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxidanylidene-pteridin-2-yl]sulfanyl-ethanamide
    25716
    K6K
    ZINC000584905568    		 2 C26 H30 N10 O3 InChI=1S/C26H30N10O3/c1-3
    3(23-10-8-21-27-29-25(37-
    2)35(21)31-23)16-17-39-20
    -6-4-18(5-7-20)19-12-14-3
    4(15-13-19)24-11-9-22-28-
    30-26(38-3)36(22)32-24/h4
    -11,19H,12-17H2,1-3H3;
    LQHDIGAYVSAVRJ-UHFFFAOYSA-N    		 COc1nnc2ccc(nn12)N(C)CCOc3ccc(cc3)C4CCN(
    CC4)c5ccc6nnc(OC)n6n5; CN(CCOc1ccc(cc1)C
    2CCN(CC2)c3ccc4nnc(n4n3)OC)c5ccc6nnc(n6n
    5)OC    		 3-methoxy-N-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidyl]phenoxy]ethyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
    25717
    K6L    		 6 C20 H34 N O6 P InChI=1S/C20H34NO6P/c1-2-
    3-4-5-10-17-11-6-7-12-18(
    17)13-8-9-14-20(23)21-19(
    15-22)16-27-28(24,25)26/h
    6-7,11-12,19,22H,2-5,8-10
    ,13-16H2,1H3,(H,21,23)(H2
    ,24,25,26)/t19-/m1/s1;
    LYWONSBDWRVEKO-LJQANCHMSA-N    		 CCCCCCc1ccccc1CCCCC(=O)N[CH](CO)CO[P](O)
    (O)=O; CCCCCCc1ccccc1CCCCC(=O)N[C@H](CO)
    COP(=O)(O)O; CCCCCCc1ccccc1CCCCC(=O)NC(C
    O)COP(=O)(O)O; CCCCCCc1ccccc1CCCCC(=O)N[
    C@H](CO)CO[P](O)(O)=O    		 [(2~{R})-2-[5-(2-hexylphenyl)pentanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate
    25718
    K6M
    CHEMBL4164098
    ZINC000261175373    		 2 C15 H21 F3 N2 O InChI=1S/C15H21F3N2O/c1-1
    4(2,3)20-9-5-8-19-13(21)1
    1-6-4-7-12(10-11)15(16,17
    )18/h4,6-7,10,20H,5,8-9H2
    ,1-3H3,(H,19,21);
    UTBTYWGTMLPLJP-UHFFFAOYSA-N    		 N(CCCNC(C)(C)C)C(c1cc(ccc1)C(F)(F)F)=O;
    CC(C)(C)NCCCNC(=O)c1cccc(c1)C(F)(F)F    		 N-[3-(tert-butylamino)propyl]-3-(trifluoromethyl)benzamide
    25719
    K6N    		 1 C13 H13 N5 S InChI=1S/C13H13N5S/c1-7-6
    -18(17-13(7)16)9-4-2-3-8-
    5-10(12(14)15)19-11(8)9/h
    2-6H,1H3,(H3,14,15)(H2,16
    ,17);
    WSXJHZMHUGMEOM-UHFFFAOYSA-N    		 [H]/N=C(\c1cc2cccc(c2s1)n3cc(c(n3)N)C)/N
    ; Cc1cn(nc1N)c2cccc3c2sc(c3)C(=N)N; Cc1c
    n(nc1N)c2cccc3cc(sc23)C(N)=N    		 7-(3-azanyl-4-methyl-pyrazol-1-yl)-1-benzothiophene-2-carboximidamide
    25720
    K6O    		 4 C19 H23 N7 O4 S InChI=1S/C19H23N7O4S/c1-4
    -30-19(29)24-18(31)23-14-
    9-12(8-11(2)21-14)22-16(2
    7)15-13(10-20-25(15)3)17(
    28)26-6-5-7-26/h8-10H,4-7
    H2,1-3H3,(H3,21,22,23,24,
    27,29,31);
    UHLROZKZSVFHAY-UHFFFAOYSA-N    		 CCOC(=O)NC(=S)Nc1cc(cc(n1)C)NC(=O)c2c(cn
    n2C)C(=O)N3CCC3; CCOC(=O)NC(=S)Nc1cc(NC(
    =O)c2n(C)ncc2C(=O)N3CCC3)cc(C)n1; O=C(c1
    cnn(C)c1C(=O)Nc1cc(C)nc(NC(=S)NC(=O)OCC)
    c1)N1CCC1    		 ethyl [(4-{[4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carbonyl]amino}-6-methylpyridin-2-yl)carbamothioyl]carbamate
    25721
    K6P
    CHEMBL4160535
    ZINC000007596115    		 10 C14 H21 I N2 O InChI=1S/C14H21IN2O/c1-14
    (2,3)17-9-5-8-16-13(18)11
    -6-4-7-12(15)10-11/h4,6-7
    ,10,17H,5,8-9H2,1-3H3,(H,
    16,18);
    YKQSWTFGSUNNEI-UHFFFAOYSA-N    		 CC(C)(C)NCCCNC(=O)c1cccc(c1)I; CC(C)(C)N
    CCCNC(=O)c1cccc(I)c1; N(C(c1cc(ccc1)I)=O
    )CCCNC(C)(C)C    		 N-[3-(tert-butylamino)propyl]-3-iodobenzamide
    25722
    K6Q    		 2 C16 H20 F N InChI=1S/C16H20FN/c1-2-11
    -18-12-9-15(10-13-18)4-3-
    14-5-7-16(17)8-6-14/h2-8,
    11,15H,9-10,12-13H2,1H3/b
    4-3+,11-2+;
    MSBXCAPJLPROOO-FRKQTSRXSA-N    		 CC=CN1CCC(CC1)C=Cc2ccc(F)cc2; C/C=C/N1CC
    C(CC1)/C=C/c2ccc(cc2)F; CC=CN1CCC(CC1)C=
    Cc2ccc(cc2)F; C\C=C\N1CCC(CC1)\C=C\c2ccc
    (F)cc2    		 4-[(~{E})-2-(4-fluorophenyl)ethenyl]-1-[(~{E})-prop-1-enyl]piperidine
    25723
    K6R
    CHEMBL1727323
    ZINC000019093700    		 1 C13 H10 Cl N3 InChI=1S/C13H10ClN3/c14-1
    3-11(8-15)12(6-7-16-13)17
    -9-10-4-2-1-3-5-10/h1-7H,
    9H2,(H,16,17);
    CITZANXHXWMHOG-UHFFFAOYSA-N    		 Clc1nccc(NCc2ccccc2)c1C#N; c1ccc(cc1)CNc
    2ccnc(c2C#N)Cl    		 2-chloranyl-4-[(phenylmethyl)amino]pyridine-3-carbonitrile
    25724
    K6S
    CHEMBL4170666
    ZINC000261086029    		 10 C17 H28 N2 O InChI=1S/C17H28N2O/c1-13(
    2)14-8-6-9-15(12-14)16(20
    )18-10-7-11-19-17(3,4)5/h
    6,8-9,12-13,19H,7,10-11H2
    ,1-5H3,(H,18,20);
    CNTJLQUUYDXEFL-UHFFFAOYSA-N    		 N(CCCNC(C)(C)C)C(c1cc(C(C)C)ccc1)=O; CC(
    C)c1cccc(c1)C(=O)NCCCNC(C)(C)C    		 N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide
    25725
    K6T    		 1 C17 H16 N4 S InChI=1S/C17H16N4S/c18-12
    -7-4-8-13(9-12)21-17-14(1
    0-15(22-17)16(19)20)11-5-
    2-1-3-6-11/h1-10,21H,18H2
    ,(H3,19,20);
    LZGYXCFYIGRPJS-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(sc2Nc3cccc(c3)N)C(=N)N; [
    H]/N=C(\c1cc(c(s1)Nc2cccc(c2)N)c3ccccc3)
    /N; NC(=N)c1sc(Nc2cccc(N)c2)c(c1)c3ccccc
    3    		 5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide
    25726
    K6U    		 3 C9 H8 N2 O2 InChI=1S/C9H8N2O2/c1-12-8
    -5-3-2-4-7(8)9-11-10-6-13
    -9/h2-6H,1H3;
    CMZBFAJLBDAJMC-UHFFFAOYSA-N    		 COc1ccccc1c2nnco2; COc1ccccc1c1nnco1; CO
    c1ccccc1c2ocnn2    		 (2M)-2-(2-methoxyphenyl)-1,3,4-oxadiazole
    25727
    K6V    		 1 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-4-
    7(10)8-6(2)5-9/h6,9H,3-5H
    2,1-2H3,(H,8,10)/t6-/m0/s
    1;
    LQLCVBWKNBEZHW-LURJTMIESA-N    		 CCCC(=O)NC(C)CO; C(C(C)NC(CCC)=O)O; CCCC
    (=O)N[CH](C)CO; CCCC(=O)N[C@@H](C)CO    		 N-[(2S)-1-hydroxypropan-2-yl]butanamide
    25728
    K6W    		 1 C18 H16 N2 S InChI=1S/C18H16N2S/c19-18
    (20)17-12-15(14-9-5-2-6-1
    0-14)16(21-17)11-13-7-3-1
    -4-8-13/h1-10,12H,11H2,(H
    3,19,20);
    NINSVBHVKFSPEZ-UHFFFAOYSA-N    		 [H]/N=C(/c1cc(c(s1)Cc2ccccc2)c3ccccc3)\N
    ; NC(=N)c1sc(Cc2ccccc2)c(c1)c3ccccc3; c1
    ccc(cc1)Cc2c(cc(s2)C(=N)N)c3ccccc3    		 4-phenyl-5-(phenylmethyl)thiophene-2-carboximidamide
    25729
    K6X
    ZINC000058638743    		 1 C7 H Br5 N2 InChI=1S/C7HBr5N2/c8-2-1-
    6(13-14-7(1)12)5(11)4(10)
    3(2)9/h(H,13,14);
    WQPXVZWNOLUBMY-UHFFFAOYSA-N    		 c12c(c(c(c(c1Br)Br)Br)Br)[nH]nc2Br; Brc1
    n[nH]c2c(Br)c(Br)c(Br)c(Br)c12    		 3,4,5,6,7-pentabromo-1H-indazole
    25730
    K6Y    		 2 C24 H22 F N5 O4 InChI=1S/C24H22FN5O4/c1-1
    1-6-18(29-34-11)24(2,33)5
    -4-12-9-16-15(10-17(12)25
    )13-7-14(8-13)30-20(23(32
    )27-3)19(21(26)31)28-22(1
    6)30/h6,9-10,13-14,33H,7-
    8H2,1-3H3,(H2,26,31)(H,27
    ,32)/t13-,14+,24-/m1/s1;
    GFVXWRXUSFUWQS-QWJLCTJOSA-N    		 Cc1cc(no1)C(C)(C#Cc2cc-3c(cc2F)C4CC(C4)n
    5c3nc(c5C(=O)NC)C(=O)N)O; CNC(=O)c1n2C3C
    C(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C](C)(O
    )c5cc(C)on5; CNC(=O)c1n2C3CC(C3)c4cc(F)c
    (cc4c2nc1C(N)=O)C#C[C@@](C)(O)c5cc(C)on5
    ; c1(cc(C)on1)C(C)(O)C#Cc2c(cc3c(c2)c5n(
    C4CC3C4)c(c(n5)C(N)=O)C(=O)NC)F; Cc1cc(n
    o1)[C@@](C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3
    nc(c5C(=O)NC)C(=O)N)O    		 (5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
    25731
    K6Z    		 2 C17 H15 N3 S InChI=1S/C17H15N3S/c18-16
    (19)15-11-14(12-7-3-1-4-8
    -12)17(21-15)20-13-9-5-2-
    6-10-13/h1-11,20H,(H3,18,
    19);
    FFGGPXCGNYDJGA-UHFFFAOYSA-N    		 NC(=N)c1sc(Nc2ccccc2)c(c1)c3ccccc3; [H]/
    N=C(\c1cc(c(s1)Nc2ccccc2)c3ccccc3)/N; c1
    ccc(cc1)c2cc(sc2Nc3ccccc3)C(=N)N    		 4-phenyl-5-phenylazanyl-thiophene-2-carboximidamide
    25732
    K70    		 4 C19 H16 N3 O2 S InChI=1S/C19H15N3O2S/c23-
    19(21-24)14-9-7-13(8-10-1
    4)12-22-15-4-1-2-5-16(15)
    25-17-6-3-11-20-18(17)22/
    h1-11,25H,12H2,(H-,21,23,
    24)/p+1;
    AIQWDXVAECMLSN-UHFFFAOYSA-O    		 C(=O)(NO)c4ccc(C[n+]3c1ccccc1sc2cccnc23)
    cc4; c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4c
    cc(cc4)C(=O)NO; ONC(=O)c1ccc(C[N+]2=C3C=
    CC=CC3=[SH]c4cccnc24)cc1    		 10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium
    25733
    K71    		 2 C9 H16 O8 InChI=1S/C9H16O8/c1-16-5-
    2-9(15,8(13)14)17-7(6(5)1
    2)4(11)3-10/h4-7,10-12,15
    H,2-3H2,1H3,(H,13,14)/t4-
    ,5-,6-,7-,9-/m1/s1;
    WLRWVSRKOWICBL-DMKSXPFUSA-N    		 CO[C@@H]1C[C@@](O)(O[C@H]([C@H](O)CO)[C@
    @H]1O)C(O)=O; CO[CH]1C[C](O)(O[CH]([CH](
    O)CO)[CH]1O)C(O)=O; COC1CC(O)(C(O)=O)OC(
    C1O)C(CO)O; CO[C@@H]1C[C@@](O[C@@H]([C@@
    H]1O)[C@@H](CO)O)(C(=O)O)O; COC1CC(OC(C1
    O)C(CO)O)(C(=O)O)O    		 3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid
    25734
    K72    		 2 C17 H20 F3 N InChI=1S/C17H20F3N/c1-2-1
    1-21-12-9-15(10-13-21)4-3
    -14-5-7-16(8-6-14)17(18,1
    9)20/h2-8,11,15H,9-10,12-
    13H2,1H3/b4-3+,11-2+;
    ONJVYKXNJUTMAU-FRKQTSRXSA-N    		 CC=CN1CCC(CC1)C=Cc2ccc(cc2)C(F)(F)F; C\C
    =C\N1CCC(CC1)\C=C\c2ccc(cc2)C(F)(F)F; C/
    C=C/N1CCC(CC1)/C=C/c2ccc(cc2)C(F)(F)F    		 1-[(~{E})-prop-1-enyl]-4-[(~{E})-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine
    25735
    K73
    CHEMBL4761989    		 2 C22 H28 N4 O2 InChI=1S/C22H28N4O2/c23-1
    4-17-8-10-18(11-9-17)15-2
    5-21(27)20-7-4-12-26(20)2
    2(28)19(24)13-16-5-2-1-3-
    6-16/h1-3,5-6,8-11,19-20H
    ,4,7,12-15,23-24H2,(H,25,
    27)/t19-,20+/m1/s1;
    MTUGEKUGFKKRIV-UXHICEINSA-N    		 NCc1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3
    ccccc3)cc1; NCc1ccc(CNC(=O)[C@@H]2CCCN2C
    (=O)[C@H](N)Cc3ccccc3)cc1; c1ccc(cc1)C[C
    @H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)CN)
    N; c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc
    (cc3)CN)N    		 (2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
    25736
    K74
    ZINC000058649844    		 1 C11 H9 Br4 N3 O S InChI=1S/C11H9Br4N3OS/c1-
    16-4(19)3-20-11-17-9-7(14
    )5(12)6(13)8(15)10(9)18(1
    1)2/h3H2,1-2H3,(H,16,19);
    WQKFCQSISPMQST-UHFFFAOYSA-N    		 CNC(=O)CSc1nc2c(n1C)c(c(c(c2Br)Br)Br)Br;
    CNC(=O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2n1C    		 N-methyl-2-[(4,5,6,7-tetrabromo-1-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
    25737
    K75    		 1 C13 H14 N6 InChI=1S/C13H14N6/c1-3-4-
    8-7-5-10-11(19-13(15-2)18
    -10)6-9(7)17-12(14)16-8/h
    5-6,8H,1-2H3,(H3,14,16,17
    )(H2,15,18,19)/t8-/m1/s1;
    BBZKTHUVWQCRHC-MRVPVSSYSA-N    		 CNc1[nH]c2cc3N=C(N)N[C@H](C#CC)c3cc2n1;
    CC#C[C@@H]1c2cc3c(cc2N=C(N1)N)[nH]c(n3)N
    C; CNc1[nH]c2cc3N=C(N)N[CH](C#CC)c3cc2n1
    ; CC#CC1c2cc3c(cc2N=C(N1)N)[nH]c(n3)NC    		 (8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine
    25738
    K76
    ZINC000150296983    		 1 C16 H10 F8 N4 O InChI=1S/C16H10F8N4O/c17-
    14(18)6-27(7-14)12(29)1-2
    -28-8-25-13(26-28)9-3-10(
    15(19,20)21)5-11(4-9)16(2
    2,23)24/h1-5,8H,6-7H2/b2-
    1+;
    JCHAWRDHMUSLMM-OWOJBTEDSA-N    		 c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)C=C
    C(=O)N3CC(C3)(F)F; FC1(F)CN(C1)C(=O)\C=C
    \n2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F;
    O=C(\C=C/n1nc(nc1)c2cc(cc(c2)C(F)(F)F)C(
    F)(F)F)N3CC(F)(F)C3; FC1(F)CN(C1)C(=O)C=
    Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F    		 (2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
    25739
    K78
    ZINC000230471897    		 1 C20 H26 Br N O InChI=1S/C20H26BrNO/c1-20
    (2,3)17-12-16(19(23)18(21
    )13-17)14-22-11-7-10-15-8
    -5-4-6-9-15/h4-6,8-9,12-1
    3,22-23H,7,10-11,14H2,1-3
    H3;
    LIVFSGNFBWATFT-UHFFFAOYSA-N    		 Brc1cc(cc(c1O)CNCCCc2ccccc2)C(C)(C)C; CC
    (C)(C)c1cc(c(c(c1)Br)O)CNCCCc2ccccc2; CC
    (C)(C)c1cc(Br)c(O)c(CNCCCc2ccccc2)c1    		 2-bromo-4-tert-butyl-6-{[(3-phenylpropyl)amino]methyl}phenol
    25740
    K79    		 4 C20 H11 F5 N4 O2 InChI=1S/C20H11F5N4O2/c21
    -12-4-5-16(15(22)10-12)29
    -17(6-8-26-29)19-18(30)7-
    9-28(27-19)13-2-1-3-14(11
    -13)31-20(23,24)25/h1-11H;
    CNHLFTIEEHORNI-UHFFFAOYSA-N    		 c1cc(cc(c1)OC(F)(F)F)N2C=CC(=O)C(=N2)c3c
    cnn3c4ccc(cc4F)F; Fc1ccc(n2nccc2C3=NN(C=
    CC3=O)c4cccc(OC(F)(F)F)c4)c(F)c1; FC(F)(
    F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cc
    c(F)cc1F    		 3-[1-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
    25741
    K7A
    ZINC000015446196    		 2 C6 H4 N2 O5 InChI=1S/C6H4N2O5/c9-2-1-
    7-3(5(10)11)4(8-2)6(12)13
    /h1H,(H,8,9)(H,10,11)(H,1
    2,13);
    IEFXAUUVZLXLNL-UHFFFAOYSA-N    		 c1c(nc(c(n1)C(=O)O)C(=O)O)O; OC(=O)c1ncc
    (O)nc1C(O)=O; c1(c(C(O)=O)ncc(n1)O)C(O)=
    O    		 5-hydroxypyrazine-2,3-dicarboxylic acid
    25742
    K7C    		 2 C25 H30 F N5 O InChI=1S/C25H30FN5O/c1-16
    -20(17-9-11-19(26)12-10-1
    7)21(24-28-30-31-29-24)23
    (25(15-32-2)13-5-6-14-25)
    27-22(16)18-7-3-4-8-18/h9
    -12,18H,3-8,13-15H2,1-2H3
    ,(H,28,29,30,31);
    LIYRSWZUQWQZTJ-UHFFFAOYSA-N    		 COCC1(CCCC1)c2nc(C3CCCC3)c(C)c(c4ccc(F)c
    c4)c2c5[nH]nnn5; Cc1c(c(c(nc1C2CCCC2)C3(
    CCCC3)COC)c4[nH]nnn4)c5ccc(cc5)F; Fc1ccc
    (cc1)c1c(c(nc(C2CCCC2)c1C)C1(COC)CCCC1)c
    1nnn[NH]1    		 (5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine
    25743
    K7D    		 1 C16 H11 N O3 InChI=1S/C16H11NO3/c18-15
    -12-8-4-7-11(10-5-2-1-3-6
    -10)14(12)17-9-13(15)16(1
    9)20/h1-9H,(H,17,18)(H,19
    ,20);
    IYZQCKZKSCOMCY-UHFFFAOYSA-N    		 c3c(c1cccc2c1NC=C(C(=O)O)C2=O)cccc3; OC(
    =O)C1=CNc2c(cccc2c3ccccc3)C1=O; c1ccc(cc
    1)c2cccc3c2NC=C(C3=O)C(=O)O    		 4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid
    25744
    K7E    		 1 Cu4 H S2 InChI=1S/4Cu.H2S.S/h;;;;1
    H2;/q;;;+1;;/p-1;
    HNDPNHLKTCWFEP-UHFFFAOYSA-M    		 S[Cu]S([Cu])([Cu])[Cu]; S[Cu][S]([Cu])([
    Cu])[Cu]    		 sulfanyl-(tricuprio-$l^{4}-sulfanyl)copper
    25745
    K7F
    CHEMBL4873054    		 1 C31 H31 N7 O2 InChI=1S/C31H31N7O2/c1-20
    -15-23(17-32)16-21(2)28(2
    0)40-30-27(24-7-11-34-12-
    8-24)18-35-31(37-30)36-26
    -9-13-38(14-10-26)19-22-3
    -5-25(6-4-22)29(33)39/h3-
    8,11-12,15-16,18,26H,9-10
    ,13-14,19H2,1-2H3,(H2,33,
    39)(H,35,36,37);
    VMVRZYRSNHFXGE-UHFFFAOYSA-N    		 Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4
    )C(N)=O)ncc2c5ccncc5)C#N; Cc1cc(cc(c1Oc2
    c(cnc(n2)NC3CCN(CC3)Cc4ccc(cc4)C(=O)N)c5
    ccncc5)C)C#N; NC(=O)c1ccc(cc1)CN2CCC(CC2
    )Nc5nc(Oc3c(cc(cc3C)C#N)C)c(c4ccncc4)cn5    		 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide
    25746
    K7G    		 2 C18 H11 Cl N2 O S InChI=1S/C18H11ClN2OS/c19
    -15-9-5-4-8-13(15)17(22)1
    4(10-20)18-21-16(11-23-18
    )12-6-2-1-3-7-12/h1-9,11,
    21H/b18-14-;
    VBXLZVRONLPCMO-JXAWBTAJSA-N    		 c1ccc(cc1)C2=CSC(=C(C#N)C(=O)c3ccccc3Cl)
    N2; Clc1ccccc1C(=O)/C(C#N)=C2/NC(=CS2)c3
    ccccc3; c1(c(cccc1)Cl)C(/C(C#N)=C2/NC(=C
    S2)c3ccccc3)=O; c1ccc(cc1)C2=CS/C(=C(/C#
    N)\C(=O)c3ccccc3Cl)/N2; Clc1ccccc1C(=O)C
    (C#N)=C2NC(=CS2)c3ccccc3    		 thiapronil;
    (2Z)-3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2(3H)-ylidene)propanenitrile
    25747
    K7H
    CHEMBL4645921    		 1 C10 H12 N6 InChI=1S/C10H12N6/c1-12-1
    0-15-7-2-5-4-13-9(11)14-6
    (5)3-8(7)16-10/h2-3H,4H2,
    1H3,(H3,11,13,14)(H2,12,1
    5,16);
    WOZSIFRDDMKMGG-UHFFFAOYSA-N    		 CNc1[nH]c2cc3N=C(N)NCc3cc2n1; CNc1[nH]c2
    cc3c(cc2n1)CNC(=N3)N    		 ~{N}2-methyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine
    25748
    K7I
    DB08038
    ZINC000053683343    		 2 C16 H25 N3 O3 InChI=1S/C16H25N3O3/c1-10
    (17)15(21)18-11(2)16(22)1
    9-14(12(3)20)9-13-7-5-4-6
    -8-13/h4-8,10-12,14,20H,9
    ,17H2,1-3H3,(H,18,21)(H,1
    9,22)/t10-,11-,12+,14-/m0
    /s1;
    CPAOOGAUUDSJCS-FMSGJZPZSA-N    		 CC(C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)N)O;
    C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1
    ccccc1)[C@@H](C)O; O=C(NC(C(=O)NC(Cc1ccc
    cc1)C(O)C)C)C(N)C; C[CH](N)C(=O)N[CH](C)
    C(=O)N[CH](Cc1ccccc1)[CH](C)O; C[C@H]([C
    @H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](
    C)N)O    		 L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide;
    ALA-ALA-PHE-CHLOROMETHYL KETONE
    25749
    K7J
    ZINC000098207906    		 3 C25 H35 Cl N4 O7 InChI=1S/C25H35ClN4O7/c1-
    15(27-21(32)10-11-22(33)3
    4)23(35)28-16(2)25(37)30-
    12-6-9-19(30)24(36)29-18(
    20(31)14-26)13-17-7-4-3-5
    -8-17/h3-5,7-8,15-16,18-2
    0,31H,6,9-14H2,1-2H3,(H,2
    7,32)(H,28,35)(H,29,36)(H
    ,33,34)/t15-,16-,18-,19-,
    20+/m0/s1;
    NDDWTTUSJLUGKF-CZKCSJLSSA-N    		 CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc2cccc
    c2)C(CCl)O)NC(=O)CCC(=O)O; C[C@@H](C(=O)
    N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C
    c2ccccc2)[C@@H](CCl)O)NC(=O)CCC(=O)O; C[
    CH](NC(=O)CCC(O)=O)C(=O)N[CH](C)C(=O)N1C
    CC[CH]1C(=O)N[CH](Cc2ccccc2)[CH](O)CCl;
    C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=
    O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@H
    ](O)CCl; O=C(NC(Cc1ccccc1)C(O)CCl)C2N(C(
    =O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2    		 N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide;
    SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE
    25750
    K7K    		 0 C19 H26 N3 O6 P InChI=1S/C19H26N3O6P/c1-2
    -3-4-5-12-29(26,27-13-14(
    20)19(24)25)28-16-9-7-11-
    22-18(16)17-15(23)8-6-10-
    21-17/h6-11,14,23H,2-5,12
    -13,20H2,1H3,(H,24,25)/t1
    4-,29-/m0/s1;
    XBHSCEFLQPYSRV-MMEWPQADSA-N    		 CCCCCC[P](=O)(OC[CH](N)C(O)=O)Oc1cccnc1c
    2ncccc2O; CCCCCC[P@](=O)(OC[C@@H](C(=O)O
    )N)Oc1cccnc1c2c(cccn2)O; CCCCCC[P@](=O)(
    OC[C@H](N)C(O)=O)Oc1cccnc1c2ncccc2O; CCC
    CCCP(=O)(OCC(C(=O)O)N)Oc1cccnc1c2c(cccn2
    )O    		 2-azanyl-3-[hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphoryl]oxy-propanal
    25751
    K7L
    ZINC000100006169    		 3 C6 H5 N3 O2 InChI=1S/C6H5N3O2/c10-4-3
    -5(11)9-2-1-7-6(9)8-4/h1-
    3,11H,(H,7,8,10);
    BELWUABPSOOYPK-UHFFFAOYSA-N    		 Oc1nc2nccn2c(O)c1; c1cn2c(cc(nc2n1)O)O;
    Oc1cc(O)n2ccnc2n1    		 (4S)-imidazo[1,2-a]pyrimidine-5,7-diol
    25752
    K7M
    ZINC000002020043    		 3 C9 H13 N O InChI=1S/C9H13NO/c1-8(10-
    11)7-9-5-3-2-4-6-9/h2-6,8
    ,10-11H,7H2,1H3/t8-/m1/s1;
    LPZRPPBVFGJUOJ-MRVPVSSYSA-N    		 CC(Cc1ccccc1)NO; C[CH](Cc1ccccc1)NO; C[C
    @H](Cc1ccccc1)NO; c1ccccc1CC(C)NO    		 (2R)-N-hydroxy-1-phenylpropan-2-amine;
    N-(1-phenylpropan-2-yl)hydroxylamine
    25753
    K7N    		 3 C16 H17 N5 S InChI=1S/C16H17N5S/c17-6-
    7-21-9-13(20-10-21)15-12(
    8-14(22-15)16(18)19)11-4-
    2-1-3-5-11/h1-5,8-10H,6-7
    ,17H2,(H3,18,19);
    GUDUPRUYKRGSAE-UHFFFAOYSA-N    		 [H]/N=C(\c1cc(c(s1)c2cn(cn2)CCN)c3ccccc3
    )/N; c1ccc(cc1)c2cc(sc2c3cn(cn3)CCN)C(=N
    )N; NCCn1cnc(c1)c2sc(cc2c3ccccc3)C(N)=N    		 5-[1-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide
    25754
    K7O    		 4 C18 H17 Cl2 N5 InChI=1S/C18H17Cl2N5/c1-9
    -4-5-14-17(10(9)2)22-15(2
    1-14)6-7-16-23-18-13(20)8
    -12(19)11(3)25(18)24-16/h
    4-5,8H,6-7H2,1-3H3,(H,21,
    22);
    BUQSBPCTFGCKNZ-UHFFFAOYSA-N    		 Cc1ccc2nc([NH]c2c1C)CCc1nc2c(Cl)cc(Cl)c(
    C)n2n1; Cc1ccc2c(c1C)[nH]c(n2)CCc3nc4c(c
    c(c(n4n3)C)Cl)Cl; Cc1ccc2nc(CCc3nn4c(C)c
    (Cl)cc(Cl)c4n3)[nH]c2c1C    		 (4R)-6,8-dichloro-2-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-5-methyl[1,2,4]triazolo[1,5-a]pyridine
    25755
    K7P    		 2 C12 H17 N O7 S2 InChI=1S/C12H17NO7S2/c13-
    22(18,19)7-3-1-6(2-4-7)21
    -12-11(17)10(16)9(15)8(5-
    14)20-12/h1-4,8-12,14-17H
    ,5H2,(H2,13,18,19)/t8-,9-
    ,10+,11-,12+/m1/s1;
    NIQIGNHEHFIPGG-ZIQFBCGOSA-N    		 c1cc(ccc1S[C@H]2[C@@H]([C@H]([C@@H]([C@H
    ](O2)CO)O)O)O)S(=O)(=O)N; N[S](=O)(=O)c1
    ccc(S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)
    cc1; N[S](=O)(=O)c1ccc(S[C@@H]2O[C@H](CO
    )[C@@H](O)[C@H](O)[C@H]2O)cc1; c1cc(ccc1
    SC2C(C(C(C(O2)CO)O)O)O)S(=O)(=O)N    		 4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide;
    4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide
    25756
    K7Q    		 2 C13 H16 N4 O2 S InChI=1S/C13H16N4O2S/c1-1
    9-9-3-2-7(13(18)17-5-4-14
    )8-6-10(12(15)16)20-11(8)
    9/h2-3,6H,4-5,14H2,1H3,(H
    3,15,16)(H,17,18);
    WRRHKUDSYQSTFX-UHFFFAOYSA-N    		 COc1ccc(C(=O)NCCN)c2cc(sc12)C(N)=N; [H]/
    N=C(/c1cc2c(ccc(c2s1)OC)C(=O)NCCN)\N; CO
    c1ccc(c2c1sc(c2)C(=N)N)C(=O)NCCN    		 ~{N}-(2-azanylethyl)-2-carbamimidoyl-7-methoxy-1-benzothiophene-4-carboxamide
    25757
    K7R    		 2 C17 H18 N4 O S InChI=1S/C17H18N4OS/c22-1
    5(9-12-5-8-23-11-12)21-7-
    2-3-13(10-21)16-14-4-1-6-
    18-17(14)20-19-16/h1,4-6,
    8,11,13H,2-3,7,9-10H2,(H,
    18,19,20)/t13-/m0/s1;
    YFQQTIRINPYCBC-ZDUSSCGKSA-N    		 c1cc2c([nH]nc2nc1)C3CCCN(C3)C(=O)Cc4ccsc
    4; O=C(Cc1cscc1)N2CCC[CH](C2)c3[nH]nc4nc
    ccc34; O=C(Cc1cscc1)N2CCC[C@@H](C2)c3[nH
    ]nc4ncccc34; c1cc2c([nH]nc2nc1)[C@H]3CCC
    N(C3)C(=O)Cc4ccsc4    		 1-[(3~{S})-3-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-yl-ethanone
    25758
    K7S    		 2 C23 H18 F3 N3 O2 InChI=1S/C23H18F3N3O2/c1-
    13-6-8-17(27-21(30)15-4-3
    -5-16(10-15)23(24,25)26)1
    2-18(13)14-7-9-20-19(11-1
    4)28-22(31)29(20)2/h3-12H
    ,1-2H3,(H,27,30)(H,28,31);
    UUDBNZHNESYAMK-UHFFFAOYSA-N    		 c1(cc2c(cc1)N(C)C(N2)=O)c4cc(NC(=O)c3ccc
    c(C(F)(F)F)c3)ccc4C; CN1C(=O)Nc2cc(ccc12
    )c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C; Cc
    1ccc(cc1c2ccc3c(c2)NC(=O)N3C)NC(=O)c4ccc
    c(c4)C(F)(F)F    		 N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
    25759
    K7U
    CHEMBL5192809    		 9 C12 H13 F2 N3 InChI=1S/C12H13F2N3/c1-9-
    5-10(16-11(15)6-9)3-2-4-1
    7-7-12(13,14)8-17/h5-6H,4
    ,7-8H2,1H3,(H2,15,16);
    OJUWVNWEQOIPOJ-UHFFFAOYSA-N    		 Cc1cc(nc(N)c1)C#CCN1CC(F)(F)C1; Cc1cc(nc
    (c1)N)C#CCN2CC(C2)(F)F; Cc1cc(N)nc(c1)C#
    CCN2CC(F)(F)C2    		 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
    25760
    K7V
    ZINC000263620326    		 3 C6 H17 O21 P5 InChI=1S/C6H17O21P5/c7-1-
    2(23-28(8,9)10)4(25-30(14
    ,15)16)6(27-32(20,21)22)5
    (26-31(17,18)19)3(1)24-29
    (11,12)13/h1-7H,(H2,8,9,1
    0)(H2,11,12,13)(H2,14,15,
    16)(H2,17,18,19)(H2,20,21
    ,22)/t1-,2+,3-,4-,5+,6-;
    CTPQAXVNYGZUAJ-WJVUKCJRSA-N    		 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)[C@@H](O[P](O
    )(O)=O)[C@@H]1O[P](O)(O)=O; [C@H]1([C@H]
    (C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)
    O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O; C1(C
    (C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)
    O)OP(=O)(O)O)OP(=O)(O)O)O; O[CH]1[CH](O[
    P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O
    )(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)
    =O    		 neo-Inositol pentakisphosphate
    25761
    K7X
    CHEMBL5188870    		 1 C19 H17 Br F3 N3 O2 InChI=1S/C19H17BrF3N3O2/c
    1-4-26(13-7-5-6-11(2)8-13
    )15(27)10-28-18-14(9-24)1
    6(19(21,22)23)17(20)12(3)
    25-18/h5-8H,4,10H2,1-3H3;
    OFTSRQPYUSQTEG-UHFFFAOYSA-N    		 CCN(C(=O)COc1nc(C)c(Br)c(c1C#N)C(F)(F)F)
    c2cccc(C)c2; CCN(c1cccc(c1)C)C(=O)COc2c(
    c(c(c(n2)C)Br)C(F)(F)F)C#N    		 2-[5-bromanyl-3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]oxy-~{N}-ethyl-~{N}-(3-methylphenyl)ethanamide
    25762
    K7Z
    CHEMBL4851585
    ZINC000033456175    		 5 C14 H18 Cl N O3 S InChI=1S/C14H18ClNO3S/c1-
    9(2)13(14(18)19)16-12(17)
    7-8-20-11-5-3-10(15)4-6-1
    1/h3-6,9,13H,7-8H2,1-2H3,
    (H,16,17)(H,18,19)/t13-/m
    0/s1;
    ZRYCUODJUIAJCI-ZDUSSCGKSA-N    		 CC(C)[C@H](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O;
    CC(C)C(C(=O)O)NC(=O)CCSc1ccc(cc1)Cl; CC
    (C)[CH](NC(=O)CCSc1ccc(Cl)cc1)C(O)=O; CC
    (C)[C@@H](C(=O)O)NC(=O)CCSc1ccc(cc1)Cl    		 (2~{S})-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methyl-butanoic acid
    25763
    K80
    ZINC000095920551    		 2 C12 H17 N O2 InChI=1S/C12H17NO2/c1-7-3
    -5-9(6-4-7)10-12(15)11(14
    )8(2)13-10/h3-6,8,10-15H,
    1-2H3/t8-,10-,11+,12-/m0/
    s1;
    VSLJKQDKGOXAQN-IXLVHKGHSA-N    		 Cc1ccc(cc1)[C@H]2[C@@H]([C@@H]([C@@H](N2
    )C)O)O; C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)
    c2ccc(C)cc2; OC2C(c1ccc(cc1)C)NC(C)C2O;
    Cc1ccc(cc1)C2C(C(C(N2)C)O)O; C[CH]1N[CH]
    ([CH](O)[CH]1O)c2ccc(C)cc2    		 (2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol
    25764
    K81
    CHEMBL4583691    		 4 C25 H25 F3 N4 O4 InChI=1S/C25H25F3N4O4/c1-
    16-2-3-19(30-24(34)17-4-5
    -29-21(12-17)25(26,27)28)
    15-20(16)18-13-22(32-6-9-
    35-10-7-32)31-23(14-18)36
    -11-8-33/h2-5,12-15,33H,6
    -11H2,1H3,(H,30,34);
    UEPXBTCUIIGYCY-UHFFFAOYSA-N    		 Cc1ccc(cc1c2cc(nc(c2)OCCO)N3CCOCC3)NC(=O
    )c4ccnc(c4)C(F)(F)F; c1(nc(OCCO)cc(c1)c2
    c(ccc(c2)NC(c3ccnc(c3)C(F)(F)F)=O)C)N4CC
    OCC4; Cc1ccc(NC(=O)c2ccnc(c2)C(F)(F)F)cc
    1c3cc(OCCO)nc(c3)N4CCOCC4    		 N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide
    25765
    K82
    CHEMBL4117893    		 4 C10 H14 Cl N O InChI=1S/C10H14ClNO/c1-2-
    5-13-10-4-3-8(7-12)6-9(10
    )11/h3-4,6H,2,5,7,12H2,1H
    3;
    BVPLWEHIQIGKSU-UHFFFAOYSA-N    		 CCCOc1ccc(cc1Cl)CN; CCCOc1ccc(CN)cc1Cl;
    Clc1cc(CN)ccc1OCCC    		 1-(3-chloro-4-propoxyphenyl)methanamine
    25766
    K83
    CHEMBL457782
    ZINC000040860173    		 2 C28 H34 N2 O6 S InChI=1S/C28H34N2O6S/c1-2
    0(2)18-30(37(34,35)25-14-
    12-24(36-3)13-15-25)19-27
    (32)26(16-21-8-5-4-6-9-21
    )29-28(33)22-10-7-11-23(3
    1)17-22/h4-15,17,20,26-27
    ,31-32H,16,18-19H2,1-3H3,
    (H,29,33)/t26-,27+/m0/s1;
    QMZQZXVEFMMDKK-RRPNLBNLSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2ccccc2)NC(=O)c3cccc(O)c3; O=S(=O
    )(N(CC(C)C)CC(O)C(NC(=O)c1cccc(O)c1)Cc2c
    cccc2)c3ccc(OC)cc3; CC(C)CN(CC(C(Cc1cccc
    c1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(cc
    3)OC; CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1
    )NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(cc3)
    OC; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@
    @H](O)[C@H](Cc2ccccc2)NC(=O)c3cccc(O)c3    		 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide
    25767
    K84
    CHEMBL178563    		 2 C25 H37 N3 O2 InChI=1S/C25H37N3O2/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-16-20-23(29)25-28-
    27-24(30-25)22-19-17-18-2
    1-26-22/h9-10,17-19,21H,2
    -8,11-16,20H2,1H3/b10-9-;
    SUSLQAWJWPTQHX-KTKRTIGZSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)c1nnc(o1)c2ccccn2
    ; CCCCCCCC\C=C/CCCCCCCC(=O)c1oc(nn1)c2cc
    ccn2; CCCCCCCCC=CCCCCCCCC(=O)c1oc(nn1)c2
    ccccn2; CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(o
    1)c2ccccn2; O=C(c1nnc(o1)c2ncccc2)CCCCCC
    C\C=C/CCCCCCCC    		 (9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one
    25768
    K85
    ZINC000095921015    		 3 C16 H18 F3 N3 O3 InChI=1S/C16H18F3N3O3/c1-
    10(2)25-14(23)4-5-22-9-20
    -15(21-22)11-6-12(16(17,1
    8)19)8-13(7-11)24-3/h6-10
    H,4-5H2,1-3H3;
    QJLVYXNWBWLHFD-UHFFFAOYSA-N    		 FC(F)(F)c2cc(c1ncn(n1)CCC(=O)OC(C)C)cc(O
    C)c2; CC(C)OC(=O)CCn1cnc(n1)c2cc(cc(c2)O
    C)C(F)(F)F; COc1cc(cc(c1)C(F)(F)F)c2ncn(
    CCC(=O)OC(C)C)n2    		 propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate;
    KPT-185
    25769
    K86
    CHEMBL957
    DB00559
    ZINC000001538857    		 1 C27 H29 N5 O6 S InChI=1S/C27H29N5O6S/c1-2
    7(2,3)18-10-12-19(13-11-1
    8)39(34,35)32-23-22(38-21
    -9-6-5-8-20(21)36-4)26(37
    -17-16-33)31-25(30-23)24-
    28-14-7-15-29-24/h5-15,33
    H,16-17H2,1-4H3,(H,30,31,
    32);
    GJPICJJJRGTNOD-UHFFFAOYSA-N    		 COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C
    )(C)C)nc(nc2OCCO)c4ncccn4; CC(C)(C)c1ccc
    (cc1)S(=O)(=O)Nc2c(c(nc(n2)c3ncccn3)OCCO
    )Oc4ccccc4OC    		 4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide
    25770
    K87    		 1 C36 H38 N6 O6 S InChI=1S/C36H38N6O6S/c1-2
    3-11-9-12-24(2)30(23)39-2
    9(43)19-22-47-35-31(48-28
    -14-8-7-13-27(28)46-6)32(
    40-34(41-35)33-37-20-10-2
    1-38-33)42-49(44,45)26-17
    -15-25(16-18-26)36(3,4)5/
    h7-18,20-21H,19,22H2,1-6H
    3,(H,39,43)(H,40,41,42);
    MTNFANNLCUMCNB-UHFFFAOYSA-N    		 Cc1cccc(c1NC(=O)CCOc2c(c(nc(n2)c3ncccn3)
    NS(=O)(=O)c4ccc(cc4)C(C)(C)C)Oc5ccccc5OC
    )C; COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3
    )C(C)(C)C)nc(nc2OCCC(=O)Nc4c(C)cccc4C)c5
    ncccn5    		 3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-N-(2,6-dimethylphenyl)propanamide
    25771
    K88
    CHEMBL605003
    DB08039
    ZINC000003875028    		 1 C19 H21 N3 O3 S InChI=1S/C19H21N3O3S/c1-2
    2(2)26(24,25)14-7-8-18-15
    (11-14)16(19(23)21-18)10-
    13-9-12-5-3-4-6-17(12)20-
    13/h7-11,20H,3-6H2,1-2H3,
    (H,21,23)/b16-10-;
    LOGJQOUIVKBFGH-YBEGLDIGSA-N    		 CN(C)S(=O)(=O)c1ccc2c(c1)C(=Cc3cc4c([nH]
    3)CCCC4)C(=O)N2; CN(C)S(=O)(=O)c1ccc2c(c
    1)/C(=C/c3cc4c([nH]3)CCCC4)/C(=O)N2; O=S
    (=O)(c1cc\2c(cc1)NC(=O)C/2=C/c3cc4c(n3)C
    CCC4)N(C)C; CN(C)[S](=O)(=O)c1ccc2NC(=O)
    C(=C\c3[nH]c4CCCCc4c3)/c2c1; CN(C)[S](=O
    )(=O)c1ccc2NC(=O)C(=Cc3[nH]c4CCCCc4c3)c2
    c1    		 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE
    25772
    K89
    CHEMBL4533071    		 9 C18 H16 F4 N2 O4 S InChI=1S/C18H16F4N2O4S/c1
    9-13-2-1-10(18(26)23-11-8
    -14(20)17(22)15(21)9-11)7
    -16(13)29(27,28)24-5-3-12
    (25)4-6-24/h1-2,7-9,12,25
    H,3-6H2,(H,23,26);
    KKMFSVNFPUPGCA-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)Nc2cc(c(c(c2)F)F)F)S(=O)(
    =O)N3CCC(CC3)O)F; OC1CCN(CC1)[S](=O)(=O)
    c2cc(ccc2F)C(=O)Nc3cc(F)c(F)c(F)c3    		 4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris(fluoranyl)phenyl]benzamide
    25773
    K8A
    CHEMBL2425111
    ZINC000002523077    		 2 C6 H4 Br N5 InChI=1S/C6H4BrN5/c7-5-1-
    4(2-8-3-5)6-9-11-12-10-6/
    h1-3H,(H,9,10,11,12);
    XJGDASCALCDOQH-UHFFFAOYSA-N    		 Brc1cncc(c1)c2n[nH]nn2; Brc2cncc(c1nnnn1
    )c2; c1c(cncc1Br)c2n[nH]nn2    		 3-bromo-5-(2H-tetrazol-5-yl)pyridine
    25774
    K8B    		 2 C19 H29 N InChI=1S/C19H29N/c1-4-13-
    20-14-11-18(12-15-20)6-5-
    17-7-9-19(10-8-17)16(2)3/
    h4,7-10,13,16,18H,5-6,11-
    12,14-15H2,1-3H3/b13-4+;
    ZAGXDKMVGYZZKY-YIXHJXPBSA-N    		 C/C=C/N1CCC(CC1)CCc2ccc(cc2)C(C)C; CC=CN
    1CCC(CC1)CCc2ccc(cc2)C(C)C; C\C=C\N1CCC(
    CC1)CCc2ccc(cc2)C(C)C    		 4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine
    25775
    K8C
    ZINC000002583498    		 1 C6 H6 N2 O S InChI=1S/C6H6N2OS/c1-10-6
    -7-3-2-5(4-9)8-6/h2-4H,1H
    3;
    QGJXHPACBLAFFJ-UHFFFAOYSA-N    		 CSc1nccc(n1)C=O; CSc1nccc(C=O)n1 2-methylsulfanylpyrimidine-4-carbaldehyde
    25776
    K8D    		 2 C9 H9 N O4 InChI=1S/C9H9NO4/c1-10-5-
    2-3-6(8(11)12)7(4-5)9(13)
    14/h2-4,10H,1H3,(H,11,12)
    (H,13,14);
    WIVUEBNYALSDOC-UHFFFAOYSA-N    		 CNc1ccc(c(c1)C(=O)O)C(=O)O; c1(cc(NC)ccc
    1C(O)=O)C(O)=O; CNc1ccc(C(O)=O)c(c1)C(O)
    =O    		 4-(methylamino)benzene-1,2-dicarboxylic acid
    25777
    K8F
    CHEMBL5204779    		 9 C12 H17 F2 N3 InChI=1S/C12H17F2N3/c1-9-
    5-10(16-11(15)6-9)3-2-4-1
    7-7-12(13,14)8-17/h5-6H,2
    -4,7-8H2,1H3,(H2,15,16);
    VXUPTLRCBSMECG-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1; Cc1cc(nc(
    N)c1)CCCN1CC(F)(F)C1; Cc1cc(nc(c1)N)CCCN
    2CC(C2)(F)F    		 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
    25778
    K8G
    CHEMBL2179898
    ZINC000000157056    		 2 C8 H5 N O6 InChI=1S/C8H5NO6/c10-7(11
    )5-2-1-4(9(14)15)3-6(5)8(
    12)13/h1-3H,(H,10,11)(H,1
    2,13);
    SLBQXWXKPNIVSQ-UHFFFAOYSA-N    		 C(O)(c1c(C(O)=O)ccc([N+](=O)[O-])c1)=O;
    OC(=O)c1ccc(cc1C(O)=O)[N+]([O-])=O; c1cc
    (c(cc1[N+](=O)[O-])C(=O)O)C(=O)O    		 4-nitrobenzene-1,2-dicarboxylic acid
    25779
    K8H
    CHEMBL4595238    		 1 C19 H28 N6 O3 InChI=1S/C19H28N6O3/c20-1
    6-12-2-9-25(17(12)23-11-2
    2-16)18-15(27)14(26)13(28
    -18)10-24-8-1-3-19(24)4-6
    -21-7-5-19/h2,9,11,13-15,
    18,21,26-27H,1,3-8,10H2,(
    H2,20,22,23)/t13-,14-,15-
    ,18-/m1/s1;
    RERIOYBALRXMSF-ATNYBXOESA-N    		 c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CN4CCCC45CC
    NCC5)O)O; c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)CN4CCCC45CCNCC5)O)O; Nc
    1ncnc2n(ccc12)[CH]3O[CH](CN4CCCC45CCNCC5
    )[CH](O)[CH]3O; Nc1ncnc2n(ccc12)[C@@H]3O
    [C@H](CN4CCCC45CCNCC5)[C@@H](O)[C@H]3O    		 (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1,8-diazaspiro[4.5]decan-1-ylmethyl)oxolane-3,4-diol
    25780
    K8I
    CHEMBL5206992    		 4 C21 H21 F3 N4 O2 InChI=1S/C21H21F3N4O2/c1-
    12-5-4-6-14(9-12)27(3)20(
    30)18-17(29)7-8-28(18)19-
    15(11-25)16(21(22,23)24)1
    0-13(2)26-19/h4-6,9-10,17
    -18,29H,7-8H2,1-3H3/t17-,
    18+/m1/s1;
    YHMDHAMZFMNMTF-MSOLQXFVSA-N    		 CN(C(=O)[CH]1[CH](O)CCN1c2nc(C)cc(c2C#N)
    C(F)(F)F)c3cccc(C)c3; Cc1cccc(c1)N(C)C(=
    O)[C@@H]2[C@@H](CCN2c3c(c(cc(n3)C)C(F)(F
    )F)C#N)O; CN(C(=O)[C@@H]1[C@H](O)CCN1c2n
    c(C)cc(c2C#N)C(F)(F)F)c3cccc(C)c3; Cc1cc
    cc(c1)N(C)C(=O)C2C(CCN2c3c(c(cc(n3)C)C(F
    )(F)F)C#N)O    		 (2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{N}-methyl-~{N}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide
    25781
    K8J
    ZINC000001571174    		 2 C8 H5 F O4 InChI=1S/C8H5FO4/c9-4-1-2
    -5(7(10)11)6(3-4)8(12)13/
    h1-3H,(H,10,11)(H,12,13);
    OMCXTFVBNCFZMY-UHFFFAOYSA-N    		 OC(=O)c1ccc(F)cc1C(O)=O; c1cc(c(cc1F)C(=
    O)O)C(=O)O; c1(cc(ccc1C(O)=O)F)C(O)=O    		 4-fluorobenzene-1,2-dicarboxylic acid
    25782
    K8K
    CHEMBL4452233    		 2 C20 H17 F2 N5 O2 InChI=1S/C20H17F2N5O2/c21
    -13-9-12-6-7-15(19(28)25-
    17(12)14(22)10-13)23-20(2
    9)18-24-16(26-27-18)8-11-
    4-2-1-3-5-11/h1-5,9-10,15
    H,6-8H2,(H,23,29)(H,25,28
    )(H,24,26,27)/t15-/m0/s1;
    ATQAGKAMBISZQM-HNNXBMFYSA-N    		 c1ccc(cc1)Cc2nc([nH]n2)C(=O)N[C@H]3CCc4c
    c(cc(c4NC3=O)F)F; c1ccc(cc1)Cc2nc([nH]n2
    )C(=O)NC3CCc4cc(cc(c4NC3=O)F)F; Fc1cc(F)
    c2NC(=O)[CH](CCc2c1)NC(=O)c3[nH]nc(Cc4cc
    ccc4)n3; Fc1cc(F)c2NC(=O)[C@H](CCc2c1)NC
    (=O)c3[nH]nc(Cc4ccccc4)n3    		 ~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide
    25783
    K8L    		 1 C6 H8 N2 O S InChI=1S/C6H8N2OS/c1-5(9)
    8-3-6-2-7-4-10-6/h2,4H,3H
    2,1H3,(H,8,9);
    RJXVMUHIPJEEJM-UHFFFAOYSA-N    		 CC(=O)NCc1cncs1; CC(=O)NCc1scnc1; O=C(C)
    NCc1cncs1    		 N-[(1,3-thiazol-5-yl)methyl]acetamide
    25784
    K8M    		 1 C24 H19 Cl F3 N3 O2 InChI=1S/C24H19ClF3N3O2/c
    25-19-1-3-21(4-2-19)30-22
    (32)18-12-24(27,28)14-31(
    13-18)23(33)17-9-16(10-20
    (26)11-17)15-5-7-29-8-6-1
    5/h1-11,18H,12-14H2,(H,30
    ,32)/t18-/m1/s1;
    BEDJWRJGMARXLZ-GOSISDBHSA-N    		 c1cc(ccc1NC(=O)[C@@H]2CC(CN(C2)C(=O)c3cc
    (cc(c3)F)c4ccncc4)(F)F)Cl; c4c(NC(=O)C1C
    C(CN(C1)C(c3cc(cc(c2ccncc2)c3)F)=O)(F)F)
    ccc(c4)Cl; c1cc(ccc1NC(=O)C2CC(CN(C2)C(=
    O)c3cc(cc(c3)F)c4ccncc4)(F)F)Cl; Fc1cc(c
    c(c1)c2ccncc2)C(=O)N3C[CH](CC(F)(F)C3)C(
    =O)Nc4ccc(Cl)cc4; Fc1cc(cc(c1)c2ccncc2)C
    (=O)N3C[C@@H](CC(F)(F)C3)C(=O)Nc4ccc(Cl)
    cc4    		 (3R)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzene-1-carbonyl]piperidine-3-carboxamide
    25785
    K8N
    CHEMBL4249337    		 1 C22 H23 Br N6 O2 InChI=1S/C22H23BrN6O2/c23
    -15-8-12-3-1-11(7-16(12)2
    8-21(15)25)2-4-13-9-17(19
    (31)18(13)30)29-6-5-14-20
    (24)26-10-27-22(14)29/h1,
    3,5-8,10,13,17-19,30-31H,
    2,4,9H2,(H2,25,28)(H2,24,
    26,27)/t13-,17+,18+,19-/m
    0/s1;
    DBSMLQTUDJVICQ-CJODITQLSA-N    		 c1cc2cc(c(nc2cc1CCC3CC(C(C3O)O)n4ccc5c4n
    cnc5N)N)Br; c1cc2cc(c(nc2cc1CC[C@H]3C[C@
    H]([C@@H]([C@@H]3O)O)n4ccc5c4ncnc5N)N)Br
    ; Nc1nc2cc(CC[C@H]3C[C@H]([C@H](O)[C@@H]
    3O)n4ccc5c(N)ncnc45)ccc2cc1Br; Nc1nc2cc(
    CC[CH]3C[CH]([CH](O)[CH]3O)n4ccc5c(N)ncn
    c45)ccc2cc1Br    		 (1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclop entane-1,2-diol;
    JNJ45031882
    25786
    K8O
    CHEMBL5188800    		 10 C14 H17 F2 N3 InChI=1S/C14H17F2N3/c1-11
    -9-12(18-13(17)10-11)3-2-
    6-19-7-4-14(15,16)5-8-19/
    h9-10H,4-8H2,1H3,(H2,17,1
    8);
    SHKLMOHQZBDLIM-UHFFFAOYSA-N    		 Cc1cc(C#CCN2CCC(F)(F)CC2)nc(N)c1; Cc1cc(
    nc(c1)N)C#CCN2CCC(CC2)(F)F; Cc1cc(N)nc(c
    1)C#CCN2CCC(F)(F)CC2    		 6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine
    25787
    K8P
    ZINC000584905573    		 4 C8 H16 N O7 P InChI=1S/C8H16NO7P/c1-3-6
    (10)5(2)9-8(12)7(11)4-16-
    17(13,14)15/h3,5,7-9,11-1
    2H,1,4H2,2H3,(H2,13,14,15
    )/t5-,7+,8+/m0/s1;
    UJGBYPNOGNUCKJ-UIISKDMLSA-N    		 CC(C(=O)C=C)NC(C(COP(=O)(O)O)O)O; C[CH](
    N[CH](O)[CH](O)CO[P](O)(O)=O)C(=O)C=C; C
    [C@H](N[C@H](O)[C@H](O)CO[P](O)(O)=O)C(=
    O)C=C; C[C@@H](C(=O)C=C)N[C@@H]([C@@H](C
    OP(=O)(O)O)O)O    		 [(2~{R},3~{R})-2,3-bis(oxidanyl)-3-[[(2~{S})-3-oxidanylidenepent-4-en-2-yl]amino]propyl] dihydrogen phosphate
    25788
    K8Q    		 5 C19 H18 Br I N4 O2 InChI=1S/C19H18BrIN4O2/c2
    0-15-2-1-3-16-17(15)23-19
    (27)25(16)14-8-10-24(11-9
    -14)18(26)22-13-6-4-12(21
    )5-7-13/h1-7,14H,8-11H2,(
    H,22,26)(H,23,27);
    FZLKVWWPFOLPKF-UHFFFAOYSA-N    		 Brc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C
    (=O)Nc12; c1cc2c(c(c1)Br)NC(=O)N2C3CCN(C
    C3)C(=O)Nc4ccc(cc4)I    		 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide
    25789
    K8R
    ZINC000019809711    		 1 C21 H24 N4 O2 S InChI=1S/C21H24N4O2S/c26-
    20(22-9-4-10-25-11-13-27-
    14-12-25)19-15-28-21(24-1
    9)23-18-8-3-6-16-5-1-2-7-
    17(16)18/h1-3,5-8,15H,4,9
    -14H2,(H,22,26)(H,23,24);
    HIQHZLNHPUDXQS-UHFFFAOYSA-N    		 O=C(NCCCN1CCOCC1)c2csc(Nc3cccc4ccccc34)n
    2; c1ccc2c(c1)cccc2Nc3nc(cs3)C(=O)NCCCN4
    CCOCC4    		 ~{N}-(3-morpholin-4-ylpropyl)-2-(naphthalen-1-ylamino)-1,3-thiazole-4-carboxamide
    25790
    K8S    		 1 C23 H19 Cl F2 N2 O3 InChI=1S/C23H19ClF2N2O3/c
    24-18-6-8-19(9-7-18)27-21
    (29)17-12-23(25,26)14-28(
    13-17)22(30)16-4-1-3-15(1
    1-16)20-5-2-10-31-20/h1-1
    1,17H,12-14H2,(H,27,29)/t
    17-/m0/s1;
    PMTPYUTZAJWGPE-KRWDZBQOSA-N    		 FC1(F)C[C@@H](CN(C1)C(=O)c2cccc(c2)c3occ
    c3)C(=O)Nc4ccc(Cl)cc4; c1cc(cc(c1)C(=O)N
    2CC(CC(C2)(F)F)C(=O)Nc3ccc(cc3)Cl)c4ccco
    4; c4c(NC(=O)C1CC(F)(F)CN(C1)C(c3cccc(c2
    occc2)c3)=O)ccc(c4)Cl; FC1(F)C[CH](CN(C1
    )C(=O)c2cccc(c2)c3occc3)C(=O)Nc4ccc(Cl)c
    c4; c1cc(cc(c1)C(=O)N2C[C@H](CC(C2)(F)F)
    C(=O)Nc3ccc(cc3)Cl)c4ccco4    		 (3S)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide
    25791
    K8T
    CHEMBL4445197    		 1 C21 H20 N2 O3 InChI=1S/C21H20N2O3/c24-1
    9-7-4-14-23(21(19)26)15-2
    0(25)22-13-12-16-8-10-18(
    11-9-16)17-5-2-1-3-6-17/h
    1-11,14,24H,12-13,15H2,(H
    ,22,25);
    XKRQSRFKBWMVSU-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2)CCNC(=O)CN3C=CC=C(C3
    =O)O; OC1=CC=CN(CC(=O)NCCc2ccc(cc2)c3ccc
    cc3)C1=O    		 2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide
    25792
    K8U    		 1 C83 H150 O17 P2 InChI=1S/C83H150O17P2/c1-
    5-9-13-17-21-25-29-33-36-
    38-41-44-47-51-55-59-63-6
    7-80(85)93-73-78(99-82(87
    )69-65-61-57-53-49-43-32-
    28-24-20-16-12-8-4)75-97-
    101(89,90)95-71-77(84)72-
    96-102(91,92)98-76-79(100
    -83(88)70-66-62-58-54-50-
    46-40-35-31-27-23-19-15-1
    1-7-3)74-94-81(86)68-64-6
    0-56-52-48-45-42-39-37-34
    -30-26-22-18-14-10-6-2/h2
    2-23,26-27,34-35,37,40,42
    ,45,52,56,77-79,84H,5-21,
    24-25,28-33,36,38-39,41,4
    3-44,46-51,53-55,57-76H2,
    1-4H3,(H,89,90)(H,91,92)/
    b26-22+,27-23-,37-34-,40-
    35+,45-42+,56-52+/t77-,78
    +,79+/m1/s1;
    UOSHLVKGNDKXAL-XFYAQXJZSA-N    		 CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O
    )(=O)OC[C@@H](O)CO[P](O)(=O)OC[C@H](COC(
    =O)CCC/C=C/C/C=C/C/C=C\C\C=C\CCCCC)OC(=O
    )CCCCCCC/C=C/C/C=C\CCCCC)OC(=O)CCCCCCCCC
    CCCCCC; CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]
    (COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@H](COC
    (=O)CCC/C=C/C/C=C/C/C=C\C/C=C/CCCCC)OC(=
    O)CCCCCCC/C=C/C/C=C\CCCCC)O)OC(=O)CCCCCC
    CCCCCCCCC; CCCCCCCCCCCCCCCCCCCC(=O)OCC(C
    OP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCC=C
    CC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC
    CCC)O)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCC
    CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O
    )CO[P](O)(=O)OC[CH](COC(=O)CCCC=CCC=CCC=
    CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC(
    =O)CCCCCCCCCCCCCCC    		 [(2~{S})-2-hexadecanoyloxy-3-[[(2~{R})-3-[[(2~{S})-3-[(5~{E},8~{E},11~{Z},14~{E})-icosa-5,8,11,14-tetraenoyl]oxy-2-[(9~{E},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propyl] icosanoate
    25793
    K8V    		 2 C13 H13 N O7 InChI=1S/C13H13NO7/c15-10
    (2-1-3-11(16)17)14-7-4-5-
    8(12(18)19)9(6-7)13(20)21
    /h4-6H,1-3H2,(H,14,15)(H,
    16,17)(H,18,19)(H,20,21);
    XOVXZYVADZDQHJ-UHFFFAOYSA-N    		 OC(=O)CCCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O;
    c1cc(c(cc1NC(=O)CCCC(=O)O)C(=O)O)C(=O)O
    ; c1(NC(CCCC(=O)O)=O)ccc(c(c1)C(O)=O)C(O
    )=O    		 4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid
    25794
    K8W    		 2 C15 H14 N4 S InChI=1S/C15H14N4S/c1-8-5
    -6-11(19-15(8)18)10-4-2-3
    -9-7-12(14(16)17)20-13(9)
    10/h2-7H,1H3,(H3,16,17)(H
    2,18,19);
    WXGXCTAHOSYPBQ-UHFFFAOYSA-N    		 [H]/N=C(\c1cc2cccc(c2s1)c3ccc(c(n3)N)C)/
    N; Cc1ccc(nc1N)c2cccc3c2sc(c3)C(=N)N; Cc
    1ccc(nc1N)c2cccc3cc(sc23)C(N)=N    		 7-(6-azanyl-5-methyl-pyridin-2-yl)-1-benzothiophene-2-carboximidamide
    25795
    K8X
    CHEMBL595730
    ZINC000049762279    		 1 C7 H2 I4 N2 InChI=1S/C7H2I4N2/c8-2-3(
    9)5(11)7-6(4(2)10)12-1-13
    -7/h1H,(H,12,13);
    ZUHFPYANLLWSJR-UHFFFAOYSA-N    		 c1[nH]c2c(n1)c(c(c(c2I)I)I)I; Ic1c(I)c(I
    )c2nc[nH]c2c1I    		 4,5,6,7-tetraiodo-1H-benzimidazole
    25796
    K8Y    		 2 C12 H11 N O7 InChI=1S/C12H11NO7/c14-9(
    3-4-10(15)16)13-6-1-2-7(1
    1(17)18)8(5-6)12(19)20/h1
    -2,5H,3-4H2,(H,13,14)(H,1
    5,16)(H,17,18)(H,19,20);
    JVZSGTXFIVTSIN-UHFFFAOYSA-N    		 OC(=O)CCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O;
    c1c(cc(C(O)=O)c(C(O)=O)c1)NC(CCC(O)=O)=O
    ; c1cc(c(cc1NC(=O)CCC(=O)O)C(=O)O)C(=O)O    		 4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid
    25797
    K90
    CHEMBL5172237    		 8 C14 H20 N4 InChI=1S/C14H20N4/c1-12-1
    0-13(16-14(15)11-12)4-3-5
    -18-8-6-17(2)7-9-18/h10-1
    1H,5-9H2,1-2H3,(H2,15,16);
    VWGJRTCMKOXFHS-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)C#CCN2CCN(CC2)C; Cc1cc(C#C
    CN2CCN(C)CC2)nc(N)c1; CN1CCN(CC1)CC#Cc2c
    c(C)cc(N)n2    		 4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine
    25798
    K91
    CHEMBL222361    		 16 C15 H9 Cl2 N O2 InChI=1S/C15H9Cl2NO2/c16-
    9-3-5-12(19)14(8-9)20-13-
    6-4-11(17)10-2-1-7-18-15(
    10)13/h1-8,19H;
    PXDPCRTVJVDTRN-UHFFFAOYSA-N    		 c1cc2c(ccc(c2nc1)Oc3cc(ccc3O)Cl)Cl; Oc1c
    cc(Cl)cc1Oc2ccc(Cl)c3cccnc23; Clc3cc(Oc1
    ccc(Cl)c2cccnc12)c(O)cc3    		 4-chloro-2-[(5-chloroquinolin-8-yl)oxy]phenol
    25799
    K92    		 3 C16 H17 N5 S InChI=1S/C16H17N5S/c17-6-
    7-21-10-20-9-13(21)15-12(
    8-14(22-15)16(18)19)11-4-
    2-1-3-5-11/h1-5,8-10H,6-7
    ,17H2,(H3,18,19);
    NTJUXVTZPMWWMS-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(sc2c3cncn3CCN)C(=N)N; NCC
    n1cncc1c2sc(cc2c3ccccc3)C(N)=N; [H]/N=C(
    /c1cc(c(s1)c2cncn2CCN)c3ccccc3)\N    		 5-[3-(2-azanylethyl)imidazol-4-yl]-4-phenyl-thiophene-2-carboximidamide
    25800
    K93    		 2 C20 H24 Lu N5 O4 InChI=1S/C20H25N5O4.Lu/c2
    6-19(27)17-5-1-3-15(22-17
    )13-24-9-7-21-8-10-25(12-
    11-24)14-16-4-2-6-18(23-1
    6)20(28)29;/h1-6,21H,7-14
    H2,(H,26,27)(H,28,29);/q;
    +1/p-1;
    ZJNYWMGNALTZQP-UHFFFAOYSA-M    		 OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C(
    =O)O[Lu])n1; C1C[N]23CC[N]4([Lu]256([N]7
    =C(C3)C=CC=C7C(=O5)O)[N]8=C(C=CC=C8C4)C(
    =O)O6)CCN1    		 12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-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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