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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
    26001
    KF4
    CHEMBL4755725    		 1 C18 H14 N8 O2 InChI=1S/C18H14N8O2/c1-28
    -15-6-13-10(7-20-24-13)5-
    11(15)16-14(9-21-25-16)23
    -18(27)12-8-22-26-4-2-3-1
    9-17(12)26/h2-9H,1H3,(H,2
    0,24)(H,21,25)(H,23,27);
    YENOZGNVRCRNCQ-UHFFFAOYSA-N    		 COc1cc2[nH]ncc2cc1c3[nH]ncc3NC(=O)c4cnn5
    cccnc45; c21cnnc1cc(c(c2)c3nncc3NC(c4cnn
    5c4nccc5)=O)OC; COc1cc2c(cc1c3c(cn[nH]3)
    NC(=O)c4cnn5c4nccc5)cn[nH]2    		 N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
    26002
    KF5
    ZINC000002043262    		 1 C10 H13 N5 O InChI=1S/C10H13N5O/c11-9-
    8-10(13-5-12-9)15(6-14-8)
    7-3-1-2-4-16-7/h5-7H,1-4H
    2,(H2,11,12,13)/t7-/m0/s1;
    ATNWAGKQIUHFQP-ZETCQYMHSA-N    		 c1nc(c2c(n1)n(cn2)C3CCCCO3)N; Nc1ncnc2n(
    cnc12)[CH]3CCCCO3; c1nc(c2c(n1)n(cn2)[C@
    @H]3CCCCO3)N; Nc1ncnc2n(cnc12)[C@@H]3CCC
    CO3    		 9-[(2~{S})-oxan-2-yl]purin-6-amine
    26003
    KF6    		 1 C13 H10 Br Cl N2 InChI=1S/C13H10BrClN2/c14
    -11-5-10-8(4-9-2-1-3-16-9
    )7-17-13(10)6-12(11)15/h1
    -3,5-7,16-17H,4H2;
    NESKXGVJCCDGGL-UHFFFAOYSA-N    		 Clc1cc2[nH]cc(Cc3[nH]ccc3)c2cc1Br; c1cc(
    [nH]c1)Cc2c[nH]c3c2cc(c(c3)Cl)Br    		 5-bromanyl-6-chloranyl-3-(1~{H}-pyrrol-2-ylmethyl)-1~{H}-indole
    26004
    KF7
    CHEMBL4100337    		 1 C21 H20 N3 O3 P S InChI=1S/C21H20N3O3PS/c1-
    14-7-9-16(10-8-14)18-12-1
    7-20(22-13-23-21(17)29-18
    )24-19(28(25,26)27)11-15-
    5-3-2-4-6-15/h2-10,12-13,
    19H,11H2,1H3,(H,22,23,24)
    (H2,25,26,27)/t19-/m0/s1;
    UYKRLVOVLULTHW-IBGZPJMESA-N    		 Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P
    (=O)(O)O; Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4
    ccccc4)[P](O)(O)=O)c3c2; OP(C(Nc3c2cc(c1
    ccc(C)cc1)sc2ncn3)Cc4ccccc4)(=O)O; Cc1cc
    c(cc1)c2cc3c(ncnc3s2)N[C@H](Cc4ccccc4)P(
    =O)(O)O; Cc1ccc(cc1)c2sc3ncnc(N[C@H](Cc4
    ccccc4)[P](O)(O)=O)c3c2    		 [(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
    26005
    KF8    		 1 C12 H16 N2 O InChI=1S/C12H16N2O/c15-12
    (10-5-2-1-3-6-10)14-11-7-
    4-8-13-9-11/h1-3,5-6,11,1
    3H,4,7-9H2,(H,14,15)/t11-
    /m0/s1;
    ZFLKDMGBVZHBAC-NSHDSACASA-N    		 c1ccc(cc1)C(=O)N[C@H]2CCCNC2; O=C(NC1CCC
    NC1)c1ccccc1; c1ccc(cc1)C(=O)NC2CCCNC2;
    O=C(N[CH]1CCCNC1)c2ccccc2; O=C(N[C@H]1CC
    CNC1)c2ccccc2    		 N-[(3S)-piperidin-3-yl]benzamide
    26006
    KF9    		 4 C21 H11 F2 N5 O3 InChI=1S/C21H11F2N5O3/c22
    -21(23)30-18-6-2-5-16(20(
    18)31-21)27-10-8-17(29)19
    (26-27)15-7-9-25-28(15)14
    -4-1-3-13(11-14)12-24/h1-
    11H;
    KRTQYDGONIWUTF-UHFFFAOYSA-N    		 FC1(F)Oc2cccc(N3C=CC(=O)C(=N3)c4ccnn4c5c
    ccc(c5)C#N)c2O1; c1cc(cc(c1)n2c(ccn2)C3=
    NN(C=CC3=O)c4cccc5c4OC(O5)(F)F)C#N; N#Cc
    1cc(ccc1)n1nccc1C1=NN(C=CC1=O)c1cccc2OC(
    F)(F)Oc12    		 3-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1H-pyrazol-1-yl}benzonitrile
    26007
    KFA
    CHEMBL4090167    		 1 C21 H20 N3 O3 P S InChI=1S/C21H20N3O3PS/c1-
    14-7-9-16(10-8-14)18-12-1
    7-20(22-13-23-21(17)29-18
    )24-19(28(25,26)27)11-15-
    5-3-2-4-6-15/h2-10,12-13,
    19H,11H2,1H3,(H,22,23,24)
    (H2,25,26,27)/t19-/m1/s1;
    UYKRLVOVLULTHW-LJQANCHMSA-N    		 Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P
    (=O)(O)O; Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4
    ccccc4)[P](O)(O)=O)c3c2; Cc1ccc(cc1)c2cc
    3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(=O)(O)O;
    c31c(ncnc1sc(c2ccc(C)cc2)c3)NC(Cc4ccccc4
    )P(O)(O)=O; Cc1ccc(cc1)c2sc3ncnc(N[C@@H]
    (Cc4ccccc4)[P](O)(O)=O)c3c2    		 [(1R)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
    26008
    KFB
    CHEMBL284116
    ZINC000001532654    		 0 C5 H11 N O2 InChI=1S/C5H11NO2/c6-4-2-
    1-3-5(7)8/h1-4,6H2,(H,7,8
    );
    JJMDCOVWQOJGCB-UHFFFAOYSA-N    		 NCCCCC(O)=O; C(CCN)CC(=O)O 5-Aminovaleric Acid;
    5-aminopentanoic acid
    26009
    KFC
    CHEMBL5170778    		 4 C22 H23 N3 O InChI=1S/C22H23N3O/c1-15-
    11-12-19-18(13-15)20(23-1
    6-7-3-2-4-8-16)14-21(25-1
    9)22(26)24-17-9-5-6-10-17
    /h2-4,7-8,11-14,17H,5-6,9
    -10H2,1H3,(H,23,25)(H,24,
    26);
    YSFGQDYFFHGWOC-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(cc(n2)C(=O)NC3CCCC3)Nc4ccc
    cc4; Cc1ccc2nc(cc(Nc3ccccc3)c2c1)C(=O)NC
    4CCCC4    		 ~{N}-cyclopentyl-6-methyl-4-phenylazanyl-quinoline-2-carboxamide
    26010
    KFD    		 4 C29 H29 N7 O3 InChI=1S/C29H29N7O3/c37-2
    8(22-6-4-5-21(32-22)20-15
    -19-7-8-30-27(19)31-18-20
    )33-23-16-24-26(17-25(23)
    35-9-2-1-3-10-35)39-29(34
    -24)36-11-13-38-14-12-36/
    h4-8,15-18H,1-3,9-14H2,(H
    ,30,31)(H,33,37);
    WDJXZWXJDHUFQZ-UHFFFAOYSA-N    		 c1cc(nc(c1)C(=O)Nc2cc3c(cc2N4CCCCC4)oc(n
    3)N5CCOCC5)c6cc7cc[nH]c7nc6; O=C(Nc1cc2n
    c(oc2cc1N3CCCCC3)N4CCOCC4)c5cccc(n5)c6cn
    c7[nH]ccc7c6; C1CCCCN1c4cc3oc(N2CCOCC2)n
    c3cc4NC(=O)c5nc(ccc5)c7cc6ccnc6nc7    		 N-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide
    26011
    KFE    		 1 C22 H38 N2 O5 InChI=1S/C22H38N2O5/c25-1
    2-17-19(26)20(27)18(24-17
    )21(28)23-4-2-1-3-5-29-13
    -22-9-14-6-15(10-22)8-16(
    7-14)11-22/h14-20,24-27H,
    1-13H2,(H,23,28)/t14-,15+
    ,16-,17-,18+,19+,20-,22-/
    m1/s1;
    FWDXUUZGNWBLMB-HHSJJDFHSA-N    		 C1C2CC3CC1CC(C2)(C3)COCCCCCNC(=O)[C@@H]4
    [C@H]([C@H]([C@H](N4)CO)O)O; C1C2CC3CC1C
    C(C2)(C3)COCCCCCNC(=O)C4C(C(C(N4)CO)O)O;
    OC[CH]1N[CH]([CH](O)[CH]1O)C(=O)NCCCCCO
    CC23CC4CC(CC(C4)C2)C3; OC[C@H]1N[C@@H]([
    C@@H](O)[C@H]1O)C(=O)NCCCCCOCC23CC4CC(CC
    (C4)C2)C3    		 (2~{S},3~{R},4~{S},5~{R})-~{N}-[5-(1-adamantylmethoxy)pentyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidine-2-carboxamide
    26012
    KFF    		 2 C15 H24 N6 O9 P2 InChI=1S/C15H24N6O9P2/c16
    -15-18-13-12(14(23)19-15)
    17-8-21(13)9-5-10(7-30-2-
    4-32(27,28)29)20(6-9)11(2
    2)1-3-31(24,25)26/h8-10H,
    1-7H2,(H2,24,25,26)(H2,27
    ,28,29)(H3,16,18,19,23)/t
    9-,10-/m0/s1;
    APDUDHYPFAMPGN-UWVGGRQHSA-N    		 c1nc2c(n1C3CC(N(C3)C(=O)CCP(=O)(O)O)COCC
    P(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O
    )N1)[CH]3C[CH](COCC[P](O)(O)=O)N(C3)C(=O
    )CC[P](O)(O)=O; NC1=Nc2n(cnc2C(=O)N1)[C@
    H]3C[C@@H](COCC[P](O)(O)=O)N(C3)C(=O)CC[
    P](O)(O)=O; c1nc2c(n1[C@H]3C[C@H](N(C3)C
    (=O)CCP(=O)(O)O)COCCP(=O)(O)O)N=C(NC2=O)
    N; O=C(CCP(=O)(O)O)N1CC(CC1COCCP(=O)(O)O
    )n1cnc2c1N=C(N)NC2=O    		 (3-{(2S,4S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid
    26013
    KFG
    ZINC000003957811    		 1 C2 H7 O4 P InChI=1S/C2H7O4P/c1-5-7(3
    ,4)6-2/h1-2H3,(H,3,4);
    KKUKTXOBAWVSHC-UHFFFAOYSA-N    		 COP(=O)(O)OC; CO[P](O)(=O)OC dimethyl hydrogen phosphate
    26014
    KFH
    CHEMBL2333412    		 2 C6 H3 F4 N O2 S InChI=1S/C6H3F4NO2S/c7-2-
    1-3(8)5(10)6(4(2)9)14(11,
    12)13/h1H,(H2,11,12,13);
    MYYBXTFMTDFNCM-UHFFFAOYSA-N    		 c1c(c(c(c(c1F)F)S(=O)(=O)N)F)F; N[S](=O)
    (=O)c1c(F)c(F)cc(F)c1F    		 2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
    26015
    KFI    		 4 C21 H17 Cl N6 O InChI=1S/C21H17ClN6O/c22-
    17-10-14(11-18(25-17)23-1
    5-6-7-15)21(29)24-16-8-9-
    28-19(12-16)26-20(27-28)1
    3-4-2-1-3-5-13/h1-5,8-12,
    15H,6-7H2,(H,23,25)(H,24,
    29);
    VDZMLBAIUXWXLA-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4cc(nc(c
    4)Cl)NC5CC5; Clc1cc(cc(NC2CC2)n1)C(=O)Nc
    3ccn4nc(nc4c3)c5ccccc5; Clc1nc(NC2CC2)cc
    (c1)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1    		 2-chloro-6-(cyclopropylamino)-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
    26016
    KFJ    		 1 C10 H12 N2 O5 InChI=1S/C10H12N2O5/c11-9
    (10(14)15)8(13)5-6-1-3-7(
    4-2-6)12(16)17/h1-4,8-9,1
    3H,5,11H2,(H,14,15)/t8-,9
    +/m1/s1;
    HUGPLGZGZBFEOQ-BDAKNGLRSA-N    		 c1cc(ccc1C[C@H]([C@@H](C(=O)O)N)O)[N+](=
    O)[O-]; N[C@@H]([C@H](O)Cc1ccc(cc1)[N+](
    [O-])=O)C(O)=O; C(N)(C(O)=O)C(Cc1ccc(cc1
    )[N+]([O-])=O)O; c1cc(ccc1CC(C(C(=O)O)N)
    O)[N+](=O)[O-]; N[CH]([CH](O)Cc1ccc(cc1)
    [N+]([O-])=O)C(O)=O    		 4-(4-nitrophenyl)-L-threonine
    26017
    KFK
    CHEMBL4445137    		 5 C25 H29 F2 N5 O InChI=1S/C25H29F2N5O/c1-1
    5-18(16(2)31(5)28-15)11-1
    2-33-25-19(8-9-21(26)24(2
    5)27)17-7-10-23-20(13-17)
    22(14-30(3)4)29-32(23)6/h
    7-10,13H,11-12,14H2,1-6H3;
    SOXNKJCQBRQUMS-UHFFFAOYSA-N    		 Cc1c(c(n(n1)C)C)CCOc2c(ccc(c2F)F)c3ccc4c
    (c3)c(nn4C)CN(C)C; CN(C)Cc1nn(C)c2ccc(cc
    12)c3ccc(F)c(F)c3OCCc4c(C)nn(C)c4C; Fc1c
    (F)c(c(cc1)c3ccc2c(c(nn2C)CN(C)C)c3)OCCc
    4c(C)nn(C)c4C    		 1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
    26018
    KFL    		 8 C20 H36 N4 O3 S InChI=1S/C20H36N4O3S/c1-1
    9(2)10-13(11-20(3,4)24(19
    )27)21-16(25)9-7-5-6-8-15
    -17-14(12-28-15)22-18(26)
    23-17/h13-15,17,27H,5-12H
    2,1-4H3,(H,21,25)(H2,22,2
    3,26)/t14-,15-,17-/m0/s1;
    PUXBASNOQZMIKI-ZOBUZTSGSA-N    		 CC1(CC(CC(N1O)(C)C)NC(=O)CCCCC[C@H]2[C@@
    H]3[C@H](CS2)NC(=O)N3)C; CC1(C)CC(CC(C)(
    C)N1O)NC(=O)CCCCC[CH]2SC[CH]3NC(=O)N[CH]
    23; CC1(C)CC(CC(C)(C)N1O)NC(=O)CCCCC[C@@
    H]2SC[C@@H]3NC(=O)N[C@H]23; CC1(CC(CC(N1
    O)(C)C)NC(=O)CCCCCC2C3C(CS2)NC(=O)N3)C    		 6-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)hexanamide
    26019
    KFN
    ZINC000044167182    		 8 C9 H14 O8 InChI=1S/C9H14O8/c10-2-4(
    12)7(14)8-6(13)3(11)1-5(1
    7-8)9(15)16/h1,3-4,6-8,10
    -14H,2H2,(H,15,16)/t3-,4+
    ,6+,7+,8+/m0/s1;
    IZHMZNLAOQHCDZ-LRGKAINGSA-N    		 C1=C(OC(C(C1O)O)C(C(CO)O)O)C(=O)O; OC[C@
    @H](O)[C@@H](O)[C@@H]1OC(=C[C@H](O)[C@H]
    1O)C(O)=O; C1=C(O[C@H]([C@@H]([C@H]1O)O)
    [C@@H]([C@@H](CO)O)O)C(=O)O; OC[CH](O)[C
    H](O)[CH]1OC(=C[CH](O)[CH]1O)C(O)=O    		 2,6-anhydro-3-deoxy-D-glycero-D-galacto-non-2-enonic acid;
    (4S,5R,6R)-4,5-DIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]-5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
    26020
    KFO    		 4 C20 H12 F4 N4 O2 InChI=1S/C20H12F4N4O2/c21
    -13-3-1-5-15(11-13)28-17(
    7-9-25-28)19-18(29)8-10-2
    7(26-19)14-4-2-6-16(12-14
    )30-20(22,23)24/h1-12H;
    NKVOVXCTBXCROL-UHFFFAOYSA-N    		 c1cc(cc(c1)F)n2c(ccn2)C3=NN(C=CC3=O)c4cc
    cc(c4)OC(F)(F)F; FC(F)(F)Oc1cccc(c1)N1C=
    CC(=O)C(=N1)c1ccnn1c1cc(F)ccc1; Fc1cccc(
    c1)n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F
    )c4    		 3-[1-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
    26021
    KFP
    ZINC000096095489    		 0 C13 H19 N7 O3 InChI=1S/C13H19N7O3/c14-8
    (12(22)23)3-1-2-4-16-5-7-
    6-17-10-9(18-7)11(21)20-1
    3(15)19-10/h6,8,16H,1-5,1
    4H2,(H,22,23)(H3,15,17,19
    ,20,21)/t8-/m1/s1;
    VSWOPALBOJUOOW-MRVPVSSYSA-N    		 c1c(nc2c(n1)N=C(NC2=O)N)CNCCCCC(C(=O)O)N
    ; N[CH](CCCCNCc1cnc2N=C(N)NC(=O)c2n1)C(O
    )=O; c1c(nc2c(n1)N=C(NC2=O)N)CNCCCC[C@H]
    (C(=O)O)N; N[C@H](CCCCNCc1cnc2N=C(N)NC(=
    O)c2n1)C(O)=O; O=C(O)C(N)CCCCNCc2nc1c(N=
    C(N)NC1=O)nc2    		 N~6~-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D-lysine
    26022
    KFQ
    CHEMBL1541468
    ZINC000100434814    		 2 C9 H6 N4 O S InChI=1S/C9H6N4OS/c14-8-7
    -11-12-9(15)13(7)6-4-2-1-
    3-5(6)10-8/h1-4H,(H,10,14
    )(H,12,15);
    WDUVQRMZWGBWJS-UHFFFAOYSA-N    		 c1ccc-2c(c1)NC(=O)c3n2c(nn3)S; Sc1nnc2n1
    c3ccccc3NC2=O; O=C3Nc1c(cccc1)n2c3nnc2S    		 1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
    26023
    KFR
    CHEMBL5191661    		 2 C28 H36 N4 O7 InChI=1S/C28H36N4O7/c1-16
    (2)12-23(31-27(36)25(34)2
    1(29)15-39-19-10-8-18(33)
    9-11-19)26(35)32-24(28(37
    )38-3)13-17-14-30-22-7-5-
    4-6-20(17)22/h4-11,14,16,
    21,23-25,30,33-34H,12-13,
    15,29H2,1-3H3,(H,31,36)(H
    ,32,35)/t21-,23+,24+,25+/
    m1/s1;
    WXYVFLSKRTUFAE-VZVHPENPSA-N    		 CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
    C)NC(=O)C(C(COc3ccc(cc3)O)N)O; CC(C)C[C@
    @H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)
    OC)NC(=O)[C@H]([C@@H](COc3ccc(cc3)O)N)O;
    COC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH
    ](CC(C)C)NC(=O)[CH](O)[CH](N)COc3ccc(O)c
    c3; COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O
    )[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc
    3ccc(O)cc3    		 methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-(4-oxidanylphenoxy)butanoyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoate;
    (2S-3R)-3-Amino-2-Hydroxybutyryl derivative
    26024
    KFS
    CHEMBL4634926    		 3 C16 H13 N O3 InChI=1S/C16H13NO3/c1-11-
    8-15(7-4-13(11)10-17)20-1
    4-5-2-12(3-6-14)9-16(18)1
    9/h2-8H,9H2,1H3,(H,18,19);
    VDBBDYPELPDNGF-UHFFFAOYSA-N    		 Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N; c2c(Oc
    1cc(c(cc1)C#N)C)ccc(CC(O)=O)c2; Cc1cc(cc
    c1C#N)Oc2ccc(cc2)CC(=O)O    		 [4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
    26025
    KFT    		 1 C11 H22 N2 O4 InChI=1S/C11H22N2O4/c1-2-
    3-4-5-12-11(17)8-10(16)9(
    15)7(6-14)13-8/h7-10,13-1
    6H,2-6H2,1H3,(H,12,17)/t7
    -,8+,9+,10-/m1/s1;
    QKDMGVVHKYSWEM-XFWSIPNHSA-N    		 CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@H](N1)C
    O)O)O; CCCCCNC(=O)[CH]1N[CH](CO)[CH](O)[
    CH]1O; CCCCCNC(=O)[C@H]1N[C@H](CO)[C@H](
    O)[C@@H]1O; CCCCCNC(=O)C1C(C(C(N1)CO)O)O    		 (2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-~{N}-pentyl-pyrrolidine-2-carboxamide
    26026
    KFU    		 2 C18 H13 Cl N2 O2 InChI=1S/C18H13ClN2O2/c19
    -12-5-6-17-14(7-12)15(10-
    23-17)18(22)21-16-9-20-8-
    11-3-1-2-4-13(11)16/h1-9,
    15H,10H2,(H,21,22)/t15-/m
    1/s1;
    VNWMUCGFGSYBMK-OAHLLOKOSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3COc4c3cc(cc4)Cl;
    Clc1ccc2OC[C@@H](C(=O)Nc3cncc4ccccc34)c
    2c1; Clc1cc2c(cc1)OCC2C(=O)Nc1cncc2ccccc
    21; c1ccc2c(c1)cncc2NC(=O)[C@@H]3COc4c3c
    c(cc4)Cl; Clc1ccc2OC[CH](C(=O)Nc3cncc4cc
    ccc34)c2c1    		 (3S)-5-chloro-N-(isoquinolin-4-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
    26027
    KFV    		 15 C24 H38 N8 O19 P3 S InChI=1S/C24H38N8O19P3S/c
    1-12(32(38)39)23(37)55-7-
    6-26-14(33)4-5-27-21(36)1
    8(35)24(2,3)9-48-54(45,46
    )51-53(43,44)47-8-13-17(5
    0-52(40,41)42)16(34)22(49
    -13)31-11-30-15-19(25)28-
    10-29-20(15)31/h10-11,13,
    16-18,22,34-35H,4-9H2,1-3
    H3,(H8-,25,26,27,28,29,33
    ,36,37,38,39,40,41,42,43,
    44,45,46)/q-1/t13-,16-,17
    -,18+,22-/m1/s1;
    BLWVPDVKNPMTPY-ZSJPKINUSA-N    		 CC(C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C
    O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](
    O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)=[N
    +]([O-])[O-]; n1cnc2c(c1N)ncn2C3C(O)C(C(
    O3)COP(OP(OCC(C(C(=O)NCCC(=O)NCCSC(\C(=[
    N+](\[O-])[O-])C)=O)O)(C)C)(=O)O)(O)=O)O
    P(O)(O)=O; CC(=[N+]([O-])[O-])C(=O)SCCNC
    (=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)
    OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O
    )O; CC(=[N+]([O-])[O-])C(=O)SCCNC(=O)CCN
    C(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC
    [C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncn
    c3N)O)OP(=O)(O)O)O; CC(C(=O)SCCNC(=O)CCN
    C(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(
    =O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23)=[N+]([O-])[O-]    		 [1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium
    26028
    KFW
    CHEMBL2011619
    ZINC000001562143    		 1 C6 H13 N O2 InChI=1S/C6H13NO2/c8-4-5-
    6(9)2-1-3-7-5/h5-9H,1-4H2
    /t5-,6+/m0/s1;
    WRLZCUCTSFUOQY-NTSWFWBYSA-N    		 OC[C@@H]1NCCC[C@H]1O; C1C[C@H]([C@@H](NC
    1)CO)O; OC[CH]1NCCC[CH]1O; C1CC(C(NC1)CO
    )O    		 (2~{S},3~{R})-2-(hydroxymethyl)piperidin-3-ol
    26029
    KFX    		 4 C17 H18 N8 InChI=1S/C17H18N8/c1-11-9
    -18-12(2)16-20-14(22-25(1
    1)16)10-19-17-21-15(23-24
    (17)3)13-7-5-4-6-8-13/h4-
    9H,10H2,1-3H3,(H,19,21,23
    );
    YMGBFIKWDMVLQQ-UHFFFAOYSA-N    		 Cn1nc(nc1NCc1nc2c(C)ncc(C)n2n1)c1ccccc1;
    Cc1cnc(c2n1nc(n2)CNc3nc(nn3C)c4ccccc4)C
    ; Cn1nc(nc1NCc2nn3c(C)cnc(C)c3n2)c4ccccc
    4    		 N-{[(4R)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methyl}-1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
    26030
    KFY
    CHEMBL350813
    ZINC000013839107    		 3 C19 H23 N5 O3 InChI=1S/C19H23N5O3/c1-5-
    6-7-24-15(23-16-18(20)21-
    11-22-19(16)24)10-12-8-13
    (25-2)17(27-4)14(9-12)26-
    3/h5-6,8-9,11H,7,10H2,1-4
    H3,(H2,20,21,22)/b6-5+;
    ZAFMHPQRCYVTLV-AATRIKPKSA-N    		 c12ncnc(c1nc(n2C\C=C\C)Cc3cc(OC)c(OC)c(c
    3)OC)N; C/C=C/Cn1c(nc2c1ncnc2N)Cc3cc(c(c
    (c3)OC)OC)OC; COc1cc(Cc2nc3c(N)ncnc3n2CC
    =CC)cc(OC)c1OC; COc1cc(Cc2nc3c(N)ncnc3n2
    C/C=C/C)cc(OC)c1OC; CC=CCn1c(nc2c1ncnc2N
    )Cc3cc(c(c(c3)OC)OC)OC    		 9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
    26031
    KFZ
    CHEMBL2177861
    ZINC000095579616    		 1 C14 H12 Cl2 N4 O S InChI=1S/C14H12Cl2N4OS/c1
    -2-10-6-12(21)20-13(17-10
    )18-14(19-20)22-7-8-5-9(1
    5)3-4-11(8)16/h3-6,21H,2,
    7H2,1H3;
    HVAYQTZQQDSNCH-UHFFFAOYSA-N    		 CCc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O;
    Clc1cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)CC;
    CCc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1    		 2-{[(2,5-DICHLOROPHENYL)METHYL]SULFANYL}-5-ETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL
    26032
    KG0    		 2 C20 H27 N3 O5 S InChI=1S/C20H27N3O5S/c1-4
    -5-15(16-8-14(9-17(24)28-
    16)27-10-13-6-7-13)21-19(
    25)20(3)11-29-18(22-20)12
    (2)23-26/h8-9,13,15,26H,4
    -7,10-11H2,1-3H3,(H,21,25
    )/b23-12+/t15-,20+/m1/s1;
    FEAXXOSOWZCDTJ-NVUXMUDASA-N    		 CCC[C@H](C1=CC(=CC(=O)O1)OCC2CC2)NC(=O)[
    C@@]3(CSC(=N3)/C(=N/O)/C)C; CCCC(C1=CC(=
    CC(=O)O1)OCC2CC2)NC(=O)C3(CSC(=N3)C(=NO)
    C)C; CCC[CH](NC(=O)[C]1(C)CSC(=N1)C(C)=N
    O)C2=CC(=CC(=O)O2)OCC3CC3; CCC[C@@H](NC(
    =O)[C@]1(C)CSC(=N1)\C(C)=N\O)C2=CC(=CC(=
    O)O2)OCC3CC3    		 (4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxidanylidene-pyran-2-yl]butyl]-4-methyl-2-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]-5H-1,3-thiazole-4-carboxamide
    26033
    KG1    		 11 C9 H14 O5 InChI=1S/C9H14O5/c1-3-4-1
    3-9-8(12)7(11)6(10)5(2)14
    -9/h4-12H,1H2,2H3/t5-,6+,
    7+,8-,9+/m0/s1;
    ZGNQHYGPHWSZCN-JTPBWFLFSA-N    		 CC1C(C(C(C(O1)OC=C=C)O)O)O; C[C@H]1[C@H]
    ([C@H]([C@@H]([C@@H](O1)OC=C=C)O)O)O; C[
    CH]1O[CH](O[CH]=[C]=[CH2])[CH](O)[CH](O)
    [CH]1O; C[C@@H]1O[C@@H](O[CH]=[C]=[CH2])
    [C@@H](O)[C@H](O)[C@@H]1O    		 propadienyl 6-deoxy-alpha-L-galactopyranoside;
    propargyl-fucoside;
    propadienyl 6-deoxy-alpha-L-galactoside;
    propadienyl 6-deoxy-L-galactoside;
    propadienyl 6-deoxy-galactoside
    26034
    KG2    		 2 C22 H26 N O3 InChI=1S/C22H26NO3/c1-23-
    14-12-17(13-15-23)20(16-2
    3)26-21(24)22(25,18-8-4-2
    -5-9-18)19-10-6-3-7-11-19
    /h2-11,17,20,25H,12-16H2,
    1H3/q+1/t17-,20-,23+/m1/s
    1;
    HOOSGZJRQIVJSZ-LLBVYWAGSA-N    		 C[N+]12CCC(CC1)[CH](C2)OC(=O)C(O)(c3cccc
    c3)c4ccccc4; C[N+]12CCC(CC1)[C@@H](C2)OC
    (=O)C(O)(c3ccccc3)c4ccccc4; C[N+]12CCC(C
    C1)[C@@H](C2)OC(=O)C(c3ccccc3)(c4ccccc4)
    O; C[N+]12CCC(CC1)C(C2)OC(=O)C(c3ccccc3)
    (c4ccccc4)O    		 [(3~{S})-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-diphenyl-ethanoate
    26035
    KG3    		 3 C22 H22 N6 O2 InChI=1S/C22H22N6O2/c1-23
    -20(29)10-15-4-2-3-5-17(1
    5)28-22(30)21-19(26-16-11
    -24-13-25-12-16)9-8-18(27
    -21)14-6-7-14/h2-5,8-9,11
    -14,26H,6-7,10H2,1H3,(H,2
    3,29)(H,28,30);
    XROCQBJCTPEKNL-UHFFFAOYSA-N    		 CNC(=O)Cc1ccccc1NC(=O)c2c(ccc(n2)C3CC3)N
    c4cncnc4; O=C(Nc1ccccc1CC(=O)NC)c1nc(ccc
    1Nc1cncnc1)C1CC1; CNC(=O)Cc1ccccc1NC(=O)
    c2nc(ccc2Nc3cncnc3)C4CC4    		 6-cyclopropyl-N-{2-[2-(methylamino)-2-oxoethyl]phenyl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    26036
    KG4    		 1 C11 H14 N5 O9 P InChI=1S/C11H14N5O9P/c12-
    8-5-9(14-2-13-8)16(3-15-5
    )10-7(18)6(17)4(24-10)1-2
    3-26(21,22)25-11(19)20/h2
    -4,6-7,10,17-18H,1H2,(H,1
    9,20)(H,21,22)(H2,12,13,1
    4)/t4-,6-,7-,10-/m1/s1;
    ZYLWEGVHTNBJTI-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OC(=O)O)O)O)N; Nc1ncnc2
    n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(O)=O)[
    CH](O)[CH]3O; OP(OCC1C(O)C(O)C(O1)n3c2nc
    nc(c2nc3)N)(OC(O)=O)=O; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(=O)OC(O)=O)[C@@H]
    (O)[C@H]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3
    )COP(=O)(O)OC(=O)O)O)O)N    		 5'-O-[(R)-(carboxyoxy)(hydroxy)phosphoryl]adenosine
    26037
    KG5
    CHEMBL3354056
    ZINC000299824987    		 1 C27 H37 N O7 InChI=1S/C27H37NO7/c29-17
    -22-26(31)27(32)23(30)16-
    28(22)11-2-1-3-12-33-18-1
    9-5-7-20(8-6-19)21-9-10-2
    4-25(15-21)35-14-4-13-34-
    24/h5-10,15,22-23,26-27,2
    9-32H,1-4,11-14,16-18H2/t
    22-,23+,26-,27-/m1/s1;
    FGUXCOMLHUOVQN-QGNCETNGSA-N    		 c1cc(ccc1COCCCCCN2C[C@@H]([C@H]([C@@H]([
    C@H]2CO)O)O)O)c3ccc4c(c3)OCCCO4; OC[CH]1
    [CH](O)[CH](O)[CH](O)CN1CCCCCOCc2ccc(cc2
    )c3ccc4OCCCOc4c3; c1cc(ccc1COCCCCCN2CC(C
    (C(C2CO)O)O)O)c3ccc4c(c3)OCCCO4; OC[C@@H
    ]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc2
    ccc(cc2)c3ccc4OCCCOc4c3    		 (2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
    26038
    KG6    		 1 C28 H35 N13 O9 InChI=1S/C28H35N13O9/c29-
    3-5-39(8-13-20(46)21(47)2
    7(50-13)40-11-37-17-23(30
    )33-9-35-25(17)40)4-1-2-1
    4-38-18-24(31)34-10-36-26
    (18)41(14)28-22(48)19(45)
    12(49-28)7-32-15(42)6-16(
    43)44/h9-13,19-22,27-28,4
    5-48H,3-8,29H2,(H,32,42)(
    H,43,44)(H2,30,33,35)(H2,
    31,34,36)/t12-,13-,19-,20
    -,21-,22-,27-,28-/m1/s1;
    SROHEFTVUSADJE-QJYUSYPVSA-N    		 NCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](C
    NC(=O)CC(O)=O)[C@@H](O)[C@H]3O)C[C@H]4O[
    C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56;
    NCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CNC(
    =O)CC(O)=O)[CH](O)[CH]3O)C[CH]4O[CH]([CH
    ](O)[CH]4O)n5cnc6c(N)ncnc56; c1nc(c2c(n1
    )n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(C
    CN)CC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]
    ([C@H](O6)CNC(=O)CC(=O)O)O)O)N)O)O)N; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCN)CC#Cc4
    nc5c(ncnc5n4C6C(C(C(O6)CNC(=O)CC(=O)O)O)
    O)N)O)O)N    		 3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid
    26039
    KG7
    CHEMBL4091867
    ZINC000012495959    		 2 C3 H5 N O3 InChI=1S/C3H5NO3/c1-2(4-7
    )3(5)6/h7H,1H3,(H,5,6)/b4
    -2+;
    MVGBKLTYYAYYGY-DUXPYHPUSA-N    		 CC(=NO)C(=O)O; C/C(=N\O)/C(=O)O; CC(=N\O
    )/C(O)=O; O=C(O)\C(=N\O)C; CC(=NO)C(O)=O    		 (2E)-2-(hydroxyimino)propanoic acid
    26040
    KG8    		 1 C17 H22 N2 O4 InChI=1S/C17H22N2O4/c20-1
    0-13-14(21)15(22)16(23)17
    -18-12(9-19(13)17)8-4-7-1
    1-5-2-1-3-6-11/h1-3,5-6,9
    ,13-16,20-23H,4,7-8,10H2/
    t13-,14-,15+,16-/m1/s1;
    QMUUATILFYBNFB-LVQVYYBASA-N    		 c1ccc(cc1)CCCc2cn3c(n2)[C@@H]([C@H]([C@@
    H]([C@H]3CO)O)O)O; c1ccc(cc1)CCCc2cn3c(n
    2)C(C(C(C3CO)O)O)O; OC[CH]1[CH](O)[CH](O
    )[CH](O)c2nc(CCCc3ccccc3)cn12; OC[C@@H]1
    [C@@H](O)[C@H](O)[C@@H](O)c2nc(CCCc3cccc
    c3)cn12    		 (5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
    26041
    KG9    		 4 C24 H21 Cl N4 O3 S InChI=1S/C24H21ClN4O3S/c2
    5-18-6-5-17-12-29(33(31,3
    2)15-24(14-26)7-8-24)13-2
    1(20(17)9-18)23(30)28-22-
    11-27-10-16-3-1-2-4-19(16
    )22/h1-6,9-11,21H,7-8,12-
    13,15H2,(H,28,30)/t21-/m1
    /s1;
    YAYDSAMHSQCKIM-OAQYLSRUSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3CN(Cc4c3cc(cc4)C
    l)S(=O)(=O)CC5(CC5)C#N; N#CC1(CC1)CS(=O)
    (=O)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccc
    cc21; Clc1ccc2CN(C[CH](C(=O)Nc3cncc4cccc
    c34)c2c1)[S](=O)(=O)CC5(CC5)C#N; Clc1ccc
    2CN(C[C@@H](C(=O)Nc3cncc4ccccc34)c2c1)[S
    ](=O)(=O)CC5(CC5)C#N; c1ccc2c(c1)cncc2NC
    (=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC
    5(CC5)C#N    		 (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    26042
    KGA    		 10 C24 H38 N8 O20 P3 InChI=1S/C24H38N8O20P3/c1
    -12(32(38)39)23(37)47-7-6
    -26-14(33)4-5-27-21(36)18
    (35)24(2,3)9-49-55(45,46)
    52-54(43,44)48-8-13-17(51
    -53(40,41)42)16(34)22(50-
    13)31-11-30-15-19(25)28-1
    0-29-20(15)31/h10-11,13,1
    6-18,22,34-35H,4-9H2,1-3H
    3,(H8-,25,26,27,28,29,33,
    36,37,38,39,40,41,42,43,4
    4,45,46)/q-1/t13-,16-,17-
    ,18+,22-/m1/s1;
    JOSUZLPXQGIVES-ZSJPKINUSA-N    		 CC(=[N+]([O-])[O-])C(=O)OCCNC(=O)CCNC(=O
    )[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@
    H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)
    O)OP(=O)(O)O)O; CC(C(=O)OCCNC(=O)CCNC(=O
    )[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=
    O)n2cnc3c(N)ncnc23)=[N+]([O-])[O-]; CC(=
    [N+]([O-])[O-])C(=O)OCCNC(=O)CCNC(=O)C(C
    (C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)O; CC(C(=O)OCC
    NC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)
    O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P]
    (O)(O)=O)n2cnc3c(N)ncnc23)=[N+]([O-])[O-
    ]; n1cnc2c(c1N)ncn2C3C(O)C(C(O3)COP(O)(=
    O)OP(OCC(C)(C(C(=O)NCCC(=O)NCCOC(\C(=[N+
    ](\[O-])[O-])C)=O)O)C)(=O)O)OP(=O)(O)O    		 [1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethoxy]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium;
    2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl 2-nitropropanoate
    26043
    KGB    		 1 C15 H23 N O5 InChI=1S/C15H23NO5/c17-9-
    12-14(19)15(20)13(18)8-16
    (12)6-7-21-10-11-4-2-1-3-
    5-11/h1-5,12-15,17-20H,6-
    10H2/t12-,13?,14-,15+/m0/
    s1;
    IKHOHXBNNLDFIX-AVOUXACISA-N    		 c1ccc(cc1)COCCN2CC([C@H]([C@H]([C@@H]2CO
    )O)O)O; c1ccc(cc1)COCCN2CC(C(C(C2CO)O)O)
    O; OC[C@H]1[C@H](O)[C@H](O)[C@@H](O)CN1C
    COCc2ccccc2; OC[CH]1[CH](O)[CH](O)[CH](O
    )CN1CCOCc2ccccc2    		 (2~{S},3~{S},4~{R})-2-(hydroxymethyl)-1-(2-phenylmethoxyethyl)piperidine-3,4,5-triol
    26044
    KGC
    ZINC000058649745    		 0 C11 H18 N2 O6 InChI=1S/C11H18N2O6/c12-7
    (9(15)16)3-1-2-6-13-11(10
    (17)18)5-4-8(14)19-11/h7,
    13H,1-6,12H2,(H,15,16)(H,
    17,18)/t7-,11+/m0/s1;
    FASAFSZOFNKRIC-WRWORJQWSA-N    		 C1CC(OC1=O)(C(=O)O)NCCCCC(C(=O)O)N; N[C@
    @H](CCCCN[C@@]1(CCC(=O)O1)C(O)=O)C(O)=O;
    O=C(O)C1(OC(=O)CC1)NCCCCC(C(=O)O)N; N[C
    H](CCCCN[C]1(CCC(=O)O1)C(O)=O)C(O)=O; C1
    C[C@@](OC1=O)(C(=O)O)NCCCC[C@@H](C(=O)O)
    N    		 N~6~-[(2R)-2-CARBOXY-5-OXOTETRAHYDROFURAN-2-YL]-L-LYSINE
    26045
    KGD
    ZINC000059745718    		 109 C40 H54 O InChI=1S/C40H54O/c1-31(2)
    17-13-20-34(5)23-15-25-35
    (6)24-14-21-32(3)18-11-12
    -19-33(4)22-16-26-36(7)27
    -28-38-37(8)39(41)29-30-4
    0(38,9)10/h11-12,14-19,21
    -28H,13,20,29-30H2,1-10H3
    /b12-11+,21-14+,22-16+,25
    -15+,28-27+,32-18+,33-19+
    ,34-23+,35-24+,36-26+;
    BRKQDNOGSHYATK-HNNISBQLSA-N    		 C1(C)(CCC(C(=C1C=[C@H]C(=[C@H]C=[C@H]C(=
    [C@H]C=[C@H]\C=C(/C)\C=[C@H]/C=C(/C=[C@H
    ]/C=C(/CC\C=C(\C)C)C)C)C)C)C)=O)C; CC1=C
    (C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=
    C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)
    /C)/C; CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C
    (C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C
    (=O)CCC1(C)C; CC1=C(C(CCC1=O)(C)C)C=CC(=
    CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C
    (C)C)C)C; CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C
    )=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1
    (C)C    		 beta,psi-caroten-4-one;
    Keto-gamma-carotene
    26046
    KGE
    CHEMBL2011607    		 1 C6 H11 N O2 InChI=1S/C6H11NO2/c8-4-5-
    6(9)2-1-3-7-5/h1-2,5-9H,3
    -4H2/t5-,6+/m0/s1;
    IIZFBLMFSCOJPJ-NTSWFWBYSA-N    		 C1C=CC(C(N1)CO)O; C1C=C[C@H]([C@@H](N1)C
    O)O; OC[CH]1NCC=C[CH]1O; OC[C@@H]1NCC=C[
    C@H]1O    		 (2~{S},3~{R})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol
    26047
    KGG
    ZINC000095921320    		 1 C23 H23 N3 O2 InChI=1S/C23H23N3O2/c1-27
    -20-10-8-18(9-11-20)23(14
    -21(28-2)22(24)26-23)19-7
    -3-5-16(13-19)17-6-4-12-2
    5-15-17/h3-13,15,21H,14H2
    ,1-2H3,(H2,24,26)/t21-,23
    -/m1/s1;
    XBWQSEBJKSPBBV-FYYLOGMGSA-N    		 COc1ccc(cc1)C2(CC(C(=N2)N)OC)c3cccc(c3)c
    4cccnc4; COc1ccc(cc1)[C@]2(C[C@H](C(=N2)
    N)OC)c3cccc(c3)c4cccnc4; CO[C@@H]1C[C@@]
    (N=C1N)(c2ccc(OC)cc2)c3cccc(c3)c4cccnc4;
    O(c1ccc(cc1)C2(N=C(N)C(OC)C2)c3cc(ccc3)
    c4cccnc4)C; CO[CH]1C[C](N=C1N)(c2ccc(OC)
    cc2)c3cccc(c3)c4cccnc4    		 (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine
    26048
    KGH    		 1 C7 H15 N O5 InChI=1S/C7H15NO5/c8-3-2(
    1-9)4(10)6(12)7(13)5(3)11
    /h2-7,9-13H,1,8H2/t2-,3-,
    4+,5+,6-,7+/m0/s1;
    SWVTZDDSAFUTKS-BJUQCWQQSA-N    		 C(C1C(C(C(C(C1O)O)O)O)N)O; C([C@H]1[C@@H
    ]([C@H]([C@H]([C@H]([C@@H]1O)O)O)O)N)O;
    N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]
    (O)[C@H]1CO; N[CH]1[CH](O)[CH](O)[CH](O)
    [CH](O)[CH]1CO    		 (1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
    26049
    KGI    		 1 C27 H33 N13 O9 InChI=1S/C27H33N13O9/c28-
    4-14(41)31-5-11-18(44)21(
    47)27(48-11)40-13(37-17-2
    3(30)33-9-35-25(17)40)2-1
    -3-38(7-15(42)43)6-12-19(
    45)20(46)26(49-12)39-10-3
    6-16-22(29)32-8-34-24(16)
    39/h8-12,18-21,26-27,44-4
    7H,3-7,28H2,(H,31,41)(H,4
    2,43)(H2,29,32,34)(H2,30,
    33,35)/t11-,12-,18-,19-,2
    0-,21-,26-,27-/m1/s1;
    NHPRQGWVLUQCPR-WNZAMUCISA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CC#Cc4nc
    5c(ncnc5n4C6C(C(C(O6)CNC(=O)CN)O)O)N)CC(
    =O)O)O)O)N; NCC(=O)NC[CH]1O[CH]([CH](O)[
    CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH
    ]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
    ; NCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O
    )n2c(nc3c(N)ncnc23)C#CCN(C[C@H]4O[C@H]([
    C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)CC(O)=O
    ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](
    [C@H](O3)CN(CC#Cc4nc5c(ncnc5n4[C@H]6[C@@
    H]([C@@H]([C@H](O6)CNC(=O)CN)O)O)N)CC(=O
    )O)O)O)N    		 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
    26050
    KGJ    		 10 C24 H39 N9 O19 P3 InChI=1S/C24H39N9O19P3/c1
    -12(33(39)40)21(37)28-7-6
    -26-14(34)4-5-27-22(38)18
    (36)24(2,3)9-49-55(46,47)
    52-54(44,45)48-8-13-17(51
    -53(41,42)43)16(35)23(50-
    13)32-11-31-15-19(25)29-1
    0-30-20(15)32/h10-11,13,1
    6-18,23,35-36H,4-9H2,1-3H
    3,(H9-,25,26,27,28,29,30,
    34,37,38,39,40,41,42,43,4
    4,45,46,47)/q-1/t13-,16-,
    17-,18+,23-/m1/s1;
    NCNYDGGYTDSUKJ-CUDSEXNASA-N    		 CC(=[N+]([O-])[O-])C(=O)NCCNC(=O)CCNC(=O
    )[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@
    H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)
    O)OP(=O)(O)O)O; CC(C(=O)NCCNC(=O)CCNC(=O
    )[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=
    O)n2cnc3c(N)ncnc23)=[N+]([O-])[O-]; CC(C
    (=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C
    H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)=[N+]([
    O-])[O-]; CC(=[N+]([O-])[O-])C(=O)NCCNC(
    =O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)O
    CC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)
    O; n1c(c2c(nc1)n(cn2)C3OC(C(C3O)OP(=O)(O
    )O)COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCN
    C(=O)/C(C)=[N+](\[O-])[O-])(O)=O)(O)=O)N    		 [1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium
    26051
    KGK    		 2 C7 H5 F4 N O2 S InChI=1S/C7H5F4NO2S/c1-2-
    3(8)5(10)7(15(12,13)14)6(
    11)4(2)9/h1H3,(H2,12,13,1
    4);
    GJOFZGSCSWJRHH-UHFFFAOYSA-N    		 Cc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F; Cc1c(F)
    c(F)c(c(F)c1F)[S](N)(=O)=O    		 2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide
    26052
    KGL
    CHEMBL5181396    		 1 C30 H25 F3 N6 O2 InChI=1S/C30H25F3N6O2/c31
    -30(32,33)25-15-20-4-5-24
    (25)29(41)34-10-1-2-11-38
    -18-23(17-36-38)22-14-21-
    13-19(3-6-26(21)35-16-22)
    9-12-39-28(40)8-7-27(20)3
    7-39/h3-8,13-18H,1-2,9-12
    H2,(H,34,41);
    PQNIGFMNUHDZKX-UHFFFAOYSA-N    		 FC(F)(F)c1cc2ccc1C(=O)NCCCCn3cc(cn3)c4cn
    c5ccc(CC[N]6N=C2C=CC6=O)cc5c4; FC(F)(F)c
    1cc2ccc1C(=O)NCCCCn3cc(cn3)c4cnc5ccc(CC[
    N@@]6N=C2C=CC6=O)cc5c4; c1cc2c3cc1CCN4C(
    =O)C=CC(=N4)c5ccc(c(c5)C(F)(F)F)C(=O)NCC
    CCn6cc(cn6)-c(c3)cn2    		 (1^4Z,5^2E)-6^3-(trifluoromethyl)-5^1,5^6-dihydro-1^1H-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5^6,7-dione
    26053
    KGM
    CHEMBL1170455
    ZINC000078456617    		 15 C13 H26 O6 InChI=1S/C13H26O6/c1-2-3-
    4-5-6-7-18-13-12(17)11(16
    )10(15)9(8-14)19-13/h9-17
    H,2-8H2,1H3/t9-,10-,11+,1
    2+,13+/m1/s1;
    NIDYWHLDTIVRJT-BNDIWNMDSA-N    		 CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]
    1O; CCCCCCCOC1C(C(C(C(O1)CO)O)O)O; O(CCC
    CCCC)C1OC(C(O)C(O)C1O)CO; CCCCCCCO[C@H]1
    O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O; CCC
    CCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)
    CO)O)O)O    		 heptyl alpha-D-mannopyranoside;
    Heptyl Alpha-D-mannopyrannoside;
    heptyl alpha-D-mannoside;
    heptyl D-mannoside;
    heptyl mannoside
    26054
    KGN    		 6 C6 H18 O24 P6 InChI=1S/C6H18O24P6/c7-31
    (8,9)25-1-2(26-32(10,11)1
    2)4(28-34(16,17)18)6(30-3
    6(22,23)24)5(29-35(19,20)
    21)3(1)27-33(13,14)15/h1-
    6H,(H2,7,8,9)(H2,10,11,12
    )(H2,13,14,15)(H2,16,17,1
    8)(H2,19,20,21)(H2,22,23,
    24)/t1-,2-,3-,4-,5+,6+/m0
    /s1;
    IMQLKJBTEOYOSI-LKPKBOIGSA-N    		 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)OP(=O)(O)O;
    O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](
    O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P]
    (O)(O)=O)[CH]1O[P](O)(O)=O; O[P](O)(=O)O
    [C@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(
    O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O
    )=O)[C@@H]1O[P](O)(O)=O    		 D-chiro inositol hexakisphosphate
    26055
    KGO
    CHEMBL3685578    		 4 C19 H21 N9 O3 InChI=1S/C19H21N9O3/c1-20
    -19(30)16-14(8-24-28(16)2
    )27-18(29)15-17(25-12-5-2
    1-10-22-6-12)23-7-13(26-1
    5)11-3-4-31-9-11/h5-8,10-
    11H,3-4,9H2,1-2H3,(H,20,3
    0)(H,23,25)(H,27,29);
    RSBKLGMFVRXKKC-UHFFFAOYSA-N    		 CNC(=O)c1n(C)ncc1NC(=O)c2nc(cnc2Nc3cncnc
    3)[C@H]4CCOC4; CNC(=O)c1n(C)ncc1NC(=O)c1
    nc(cnc1Nc1cncnc1)C1CCOC1; CNC(=O)c1c(cnn
    1C)NC(=O)c2c(ncc(n2)[C@H]3CCOC3)Nc4cncnc
    4; CNC(=O)c1c(cnn1C)NC(=O)c2c(ncc(n2)C3C
    COC3)Nc4cncnc4; CNC(=O)c1n(C)ncc1NC(=O)c
    2nc(cnc2Nc3cncnc3)[CH]4CCOC4    		 N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-6-[(3S)-oxolan-3-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
    26056
    KGP    		 6 C24 H41 N8 O20 P3 S InChI=1S/C24H41N8O20P3S/c
    1-12(56(45,46)47)21(36)28
    -7-6-26-14(33)4-5-27-22(3
    7)18(35)24(2,3)9-49-55(43
    ,44)52-54(41,42)48-8-13-1
    7(51-53(38,39)40)16(34)23
    (50-13)32-11-31-15-19(25)
    29-10-30-20(15)32/h10-13,
    16-18,23,34-35H,4-9H2,1-3
    H3,(H,26,33)(H,27,37)(H,2
    8,36)(H,41,42)(H,43,44)(H
    2,25,29,30)(H2,38,39,40)(
    H,45,46,47)/t12-,13-,16-,
    17-,18+,23-/m1/s1;
    IUFNAUQYWOGJPI-AMWHPSEWSA-N    		 CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O)S(=O)(=O)O; C[C@H](C(=O)
    NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O
    )OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1
    )n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)S(=O)(=O)
    O; O=P(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP
    (O)(=O)OCC(C)(C)C(O)C(=O)NCCC(NCCNC(=O)C
    (C)S(O)(=O)=O)=O)(=O)O)(O)O; C[CH](C(=O)
    NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(
    =O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O
    [P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=
    O; C[C@H](C(=O)NCCNC(=O)CCNC(=O)[C@H](O)
    C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[
    C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c
    (N)ncnc23)[S](O)(=O)=O    		 (2R)-sulfonatepropionyl-amino(dethia)-CoA;
    (2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propane-2-sulfonic acid
    26057
    KGQ
    CHEMBL1233845
    ZINC000024880759    		 16 C33 H49 N2 O12 P S InChI=1S/C33H49N2O12PS/c1
    -6-45-48(38,46-7-2)22-44-
    26-10-8-24(9-11-26)18-29(
    34-33(37)47-31-21-43-32-2
    8(31)16-17-42-32)30(36)20
    -35(19-23(3)4)49(39,40)27
    -14-12-25(41-5)13-15-27/h
    8-15,23,28-32,36H,6-7,16-
    22H2,1-5H3,(H,34,37)/t28-
    ,29-,30+,31-,32+/m0/s1;
    FCLYPCIMVVLLRN-FXSYQQGGSA-N    		 CCO[P](=O)(COc1ccc(C[C@H](NC(=O)O[C@H]2C
    O[C@H]3OCC[C@@H]23)[C@H](O)CN(CC(C)C)[S]
    (=O)(=O)c4ccc(OC)cc4)cc1)OCC; CCOP(=O)(C
    Oc1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc
    (cc2)OC)O)NC(=O)OC3COC4C3CCO4)OCC; O=P(O
    CC)(OCC)COc1ccc(cc1)CC(NC(=O)OC2COC3OCCC
    23)C(O)CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4;
    CCO[P](=O)(COc1ccc(C[CH](NC(=O)O[CH]2CO[
    CH]3OCC[CH]23)[CH](O)CN(CC(C)C)[S](=O)(=
    O)c4ccc(OC)cc4)cc1)OCC; CCOP(=O)(COc1ccc
    (cc1)C[C@@H]([C@@H](C[N@](CC(C)C)S(=O)(=
    O)c2ccc(cc2)OC)O)NC(=O)O[C@H]3CO[C@@H]4[
    C@H]3CCO4)OCC    		 DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE
    26058
    KGR    		 0 C6 H6 O7 InChI=1/C6H8O7/c7-2(4(9)6
    (12)13)1-3(8)5(10)11/h2,4
    ,7,9H,1H2,(H,10,11)(H,12,
    13)/p-2/t2-,4+/m0/s1/fC6H
    6O7/q-2;
    QUURPCHWPQNNGL-KHZQJNMXDQ    		 O[CH](CC(=O)C([O-])=O)[CH](O)C([O-])=O;
    C([C@@H]([C@H](C(=O)[O-])O)O)C(=O)C(=O)[
    O-]; C(C(C(C(=O)[O-])O)O)C(=O)C(=O)[O-];
    O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-]
    )=O; O=C([O-])C(O)C(O)CC(=O)C([O-])=O    		 5-KETO-4-DEOXYGLUCARATE
    26059
    KGT
    ZINC000098209073    		 4 C10 H14 N2 O7 S InChI=1S/C10H14N2O7S/c13-
    6(10(18)19)1-2-7(14)12-5(
    4-20)9(17)11-3-8(15)16/h5
    ,20H,1-4H2,(H,11,17)(H,12
    ,14)(H,15,16)(H,18,19)/t5
    -/m0/s1;
    PMIVQUCENWNWHX-YFKPBYRVSA-N    		 OC(=O)CNC(=O)[CH](CS)NC(=O)CCC(=O)C(O)=O
    ; C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)
    C(=O)O; OC(=O)CNC(=O)[C@H](CS)NC(=O)CCC(
    =O)C(O)=O; O=C(NCC(=O)O)C(NC(=O)CCC(=O)C
    (=O)O)CS; C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(
    =O)C(=O)O    		 N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine
    26060
    KGU
    ZINC000021777345    		 1 C24 H36 N6 O3 InChI=1S/C24H36N6O3/c1-4-
    29-20-15-18(25-22(31)17-2
    7-13-11-26(3)12-14-27)19(
    28-9-7-6-8-10-28)16-21(20
    )30(5-2)24(33)23(29)32/h1
    5-16H,4-14,17H2,1-3H3,(H,
    25,31);
    IHQSAARJTQITPM-UHFFFAOYSA-N    		 CCN1c2cc(c(cc2N(C(=O)C1=O)CC)N3CCCCC3)NC
    (=O)CN4CCN(CC4)C; CCN1C(=O)C(=O)N(CC)c2c
    c(N3CCCCC3)c(NC(=O)CN4CCN(C)CC4)cc12    		 ~{N}-[1,4-diethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-2-(4-methylpiperazin-1-yl)ethanamide
    26061
    KGV    		 0 C19 H24 N7 O7 P InChI=1S/C19H24N7O7P/c20-
    11(6-10-4-2-1-3-5-10)18(2
    8)25-13-12(7-32-34(29,30)
    31)33-19(15(13)27)26-9-24
    -14-16(21)22-8-23-17(14)2
    6/h1-5,8-9,11-13,15,19,27
    H,6-7,20H2,(H,25,28)(H2,2
    1,22,23)(H2,29,30,31)/t11
    -,12-,13-,15-,19-/m1/s1;
    FGNMGARNYLAFLT-XDJZACDYSA-N    		 c1ccc(cc1)CC(C(=O)NC2C(OC(C2O)n3cnc4c3nc
    nc4N)COP(=O)(O)O)N; c1ccc(cc1)C[C@H](C(=
    O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3
    ncnc4N)COP(=O)(O)O)N; N[C@H](Cc1ccccc1)C
    (=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P]
    (O)(O)=O)n3cnc4c(N)ncnc34; N[CH](Cc1cccc
    c1)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO[P](O)
    (O)=O)n3cnc4c(N)ncnc34; c1nc2c(c(n1)N)nc
    n2C4C(C(NC(=O)C(Cc3ccccc3)N)C(O4)COP(O)(
    O)=O)O    		 3'-deoxy-3'-(D-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)
    26062
    KGW
    CHEMBL2409589
    ZINC000096273912    		 1 C22 H25 N7 O3 InChI=1S/C22H25N7O3/c1-23
    -20(30)16-5-3-4-6-17(16)2
    6-21-24-14-25-22(28-21)27
    -18-8-7-15(13-19(18)31-2)
    29-9-11-32-12-10-29/h3-8,
    13-14H,9-12H2,1-2H3,(H,23
    ,30)(H2,24,25,26,27,28);
    MMFUMGAALISETK-UHFFFAOYSA-N    		 CNC(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(cc3OC)N
    4CCOCC4; CNC(=O)c1ccccc1Nc2ncnc(Nc3ccc(c
    c3OC)N4CCOCC4)n2; O=C(NC)c1ccccc1Nc2ncnc
    (n2)Nc4c(OC)cc(N3CCOCC3)cc4    		 2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin-2-ylamino)-N-methylbenzamide
    26063
    KGX    		 1 C28 H36 N14 O9 InChI=1S/C28H36N14O9/c29-
    3-4-32-28(49)33-6-12-18(4
    5)21(48)27(50-12)42-14(39
    -17-23(31)35-10-37-25(17)
    42)2-1-5-40(8-15(43)44)7-
    13-19(46)20(47)26(51-13)4
    1-11-38-16-22(30)34-9-36-
    24(16)41/h9-13,18-21,26-2
    7,45-48H,3-8,29H2,(H,43,4
    4)(H2,30,34,36)(H2,31,35,
    37)(H2,32,33,49)/t12-,13-
    ,18-,19-,20-,21-,26-,27-/
    m1/s1;
    NHZDFSAEZKJJHU-GMIOVBLFSA-N    		 NCCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(
    nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[
    CH]4O)n5cnc6c(N)ncnc56)CC(O)=O; c1nc(c2c
    (n1)n(cn2)C3C(C(C(O3)CN(CC#Cc4nc5c(ncnc5
    n4C6C(C(C(O6)CNC(=O)NCCN)O)O)N)CC(=O)O)O
    )O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@
    @H]([C@H](O3)CN(CC#Cc4nc5c(ncnc5n4[C@H]6
    [C@@H]([C@@H]([C@H](O6)CNC(=O)NCCN)O)O)N
    )CC(=O)O)O)O)N; NCCNC(=O)NC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN
    (C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(
    N)ncnc56)CC(O)=O    		 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
    26064
    KGY
    CHEMBL234567
    ZINC000028816892    		 2 C22 H27 N3 O8 S2 InChI=1S/C22H27N3O8S2/c1-
    4-5-14-32-18-6-8-19(9-7-1
    8)34(28,29)15-22(21(26)23
    -27)10-12-25(13-11-22)35(
    30,31)20-16(2)24-33-17(20
    )3/h6-9,27H,10-15H2,1-3H3
    ,(H,23,26);
    BIGQJQKSDHOEOM-UHFFFAOYSA-N    		 CC#CCOc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)S(=
    O)(=O)c3c(noc3C)C)C(=O)NO; O=S(=O)(c1c(o
    nc1C)C)N3CCC(C(=O)NO)(CS(=O)(=O)c2ccc(OC
    C#CC)cc2)CC3; CC#CCOc1ccc(cc1)[S](=O)(=O
    )CC2(CCN(CC2)[S](=O)(=O)c3c(C)onc3C)C(=O
    )NO    		 4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4-CARBOXAMIDE
    26065
    KGZ    		 2 C28 H33 F N6 O2 InChI=1S/C28H33FN6O2/c29-
    24-18-34(16-19-6-8-21(9-7
    -19)20-4-2-1-3-5-20)15-13
    -28(24,12-14-30)35-17-23(
    25(31)36)26(33-35)32-27(3
    7)22-10-11-22/h4,6-9,17,2
    2,24H,1-3,5,10-13,15-16,1
    8H2,(H2,31,36)(H,32,33,37
    )/t24-,28+/m1/s1;
    JZLQNFWWJFOUEZ-YWEHKCAJSA-N    		 c1cc(ccc1CN2CCC(C(C2)F)(CC#N)n3cc(c(n3)N
    C(=O)C4CC4)C(=O)N)C5=CCCCC5; NC(=O)c1cn(
    nc1NC(=O)C2CC2)[C]3(CCN(C[CH]3F)Cc4ccc(c
    c4)C5=CCCCC5)CC#N; c1cc(ccc1CN2CC[C@]([C
    @@H](C2)F)(CC#N)n3cc(c(n3)NC(=O)C4CC4)C(
    =O)N)C5=CCCCC5; NC(=O)c1cn(nc1NC(=O)C2CC
    2)[C@]3(CCN(C[C@H]3F)Cc4ccc(cc4)C5=CCCCC
    5)CC#N    		 1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
    26066
    KH0    		 6 C31 H41 N5 O7 InChI=1S/C31H41N5O7/c1-31
    (2,3)43-30(42)35-22-10-7-
    15-36(29(22)41)24(16-19-1
    1-12-19)27(39)34-23(17-21
    -13-14-32-26(21)38)25(37)
    28(40)33-18-20-8-5-4-6-9-
    20/h4-10,15,19,21,23-25,3
    7H,11-14,16-18H2,1-3H3,(H
    ,32,38)(H,33,40)(H,34,39)
    (H,35,42)/t21-,23-,24-,25
    -/m0/s1;
    FRACPXUHUTXLCX-LFBFJMOVSA-N    		 CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2C
    C2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](C
    (=O)NCc4ccccc4)O; CC(C)(C)OC(=O)NC1=CC=C
    N([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCN
    C3=O)[C@H](O)C(=O)NCc4ccccc4)C1=O; CC(C)
    (C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(=O)NC
    (CC3CCNC3=O)C(C(=O)NCc4ccccc4)O; CC(C)(C
    )OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](
    C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=
    O    		 ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate;
    (S,S,S)-13b;
    ketoamide inhibitor 13b (bound)
    26067
    KH1
    CHEMBL432600
    DB03451
    ZINC000004474609    		 1 C29 H48 O4 InChI=1S/C29H48O4/c1-6-29
    (32,7-2)16-9-17-33-21(4)2
    5-13-14-26-22(10-8-15-28(
    25,26)5)11-12-23-18-24(30
    )19-27(31)20(23)3/h11-12,
    21,24-27,30-32H,3,6-10,13
    -19H2,1-2,4-5H3/b22-11+,2
    3-12-/t21-,24-,25-,26+,27
    +,28-/m1/s1;
    KLZOTDOJMRMLDX-YBBVPDDNSA-N    		 CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(/C
    CC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=
    C; CCC(CC)(CCCO[C@H](C)[C@H]1CC[C@@H]\2[
    C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C
    )O)O)C)O; CCC(O)(CC)CCCO[CH](C)[CH]1CC[C
    H]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=
    C; CCC(CC)(CCCOC(C)C1CCC2C1(CCCC2=CC=C3C
    C(CC(C3=C)O)O)C)O; OC3C(=C)/C(=C\C=C1/CC
    CC2(C)C(C(OCCCC(O)(CC)CC)C)CCC12)CC(O)C3    		 5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,3-DIOL;
    1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO VITAMIN D3
    26068
    KH2    		 9 C9 H19 N O3 S InChI=1S/C9H19NO3S/c1-10(
    6-3-2-4-7-10)8-5-9-14(11,
    12)13/h2-9H2,1H3;
    DQNQWAVIDNVATL-UHFFFAOYSA-N    		 [O-]S(=O)(=O)CCC[N+]1(CCCCC1)C; C[N+]1(C
    CCCC1)CCCS(=O)(=O)[O-]; C[N+]1(CCCCC1)CC
    C[S]([O-])(=O)=O    		 3-(1-methylpiperidinium-1-yl)propane-1-sulfonate
    26069
    KH3
    CHEMBL1290525
    ZINC000064549626    		 1 C22 H38 N8 O5 InChI=1S/C22H38N8O5/c1-2-
    3-4-5-7-25-8-10-29(9-6-14
    (23)22(33)34)11-15-17(31)
    18(32)21(35-15)30-13-28-1
    6-19(24)26-12-27-20(16)30
    /h12-15,17-18,21,25,31-32
    H,2-11,23H2,1H3,(H,33,34)
    (H2,24,26,27)/t14-,15+,17
    +,18+,21+/m0/s1;
    XWQXPIOHEBRBJA-UQEZQTQMSA-N    		 CCCCCCNCCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([
    CH](O)[CH]1O)n2cnc3c(N)ncnc23; CCCCCCNCC
    N(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O
    )[C@@H]1O)n2cnc3c(N)ncnc23; CCCCCCNCCN(C
    C[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@
    @H](O1)n2cnc3c2ncnc3N)O)O; O=C(O)C(N)CCN
    (CCNCCCCCC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3
    O; CCCCCCNCCN(CCC(C(=O)O)N)CC1C(C(C(O1)n
    2cnc3c2ncnc3N)O)O    		 5'-{[(3S)-3-amino-3-carboxypropyl][2-(hexylamino)ethyl]amino}-5'-deoxyadenosine
    26070
    KH4
    ZINC000098209074    		 4 C15 H25 N4 O8 P S InChI=1S/C15H25N4O8PS/c1-
    15(2,8-27-28(24,25)26)12(
    21)13(22)18-4-3-11(20)17-
    5-6-29-14(23)10-7-16-9-19
    -10/h7,9,12,21H,3-6,8H2,1
    -2H3,(H,16,19)(H,17,20)(H
    ,18,22)(H2,24,25,26)/t12-
    /m0/s1;
    MLKHCPZWKVOVCY-LBPRGKRZSA-N    		 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC
    SC(=O)c1c[nH]cn1)O; CC(C)(CO[P](O)(O)=O)
    [CH](O)C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1;
    CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(
    =O)NCCSC(=O)c1c[nH]cn1; CC(C)(COP(=O)(O)
    O)C(C(=O)NCCC(=O)NCCSC(=O)c1c[nH]cn1)O;
    O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC
    (=O)c1ncnc1    		 S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 1H-imidazole-4-carbothioate
    26071
    KH5    		 2 C28 H30 N6 O2 InChI=1S/C28H30N6O2/c29-1
    5-12-28(34-19-24(25(30)35
    )26(32-34)31-27(36)23-10-
    11-23)13-16-33(17-14-28)1
    8-20-6-8-22(9-7-20)21-4-2
    -1-3-5-21/h1-9,19,23H,10-
    14,16-18H2,(H2,30,35)(H,3
    1,32,36);
    HKYCPTFBXARDTR-UHFFFAOYSA-N    		 NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4
    ccc(cc4)c5ccccc5)CC#N; c1ccc(cc1)c2ccc(c
    c2)CN3CCC(CC3)(CC#N)n4cc(c(n4)NC(=O)C5CC
    5)C(=O)N    		 1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
    26072
    KH6    		 4 C24 H21 N7 O3 InChI=1S/C24H21N7O3/c1-29
    -22(18(13-26-29)24(33)30-
    7-9-34-10-8-30)23(32)28-1
    9-11-21-27-20(16-5-3-2-4-
    6-16)15-31(21)14-17(19)12
    -25/h2-6,11,13-15H,7-10H2
    ,1H3,(H,28,32);
    XPAANSYBDVANMN-UHFFFAOYSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1C#N)c1
    ccccc1)N1CCOCC1; Cn1ncc(C(=O)N2CCOCC2)c1
    C(=O)Nc3cc4nc(cn4cc3C#N)c5ccccc5; Cn1c(c
    (cn1)C(=O)N2CCOCC2)C(=O)Nc3cc4nc(cn4cc3C
    #N)c5ccccc5    		 N-[(4R)-6-cyano-2-phenylimidazo[1,2-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-5-carboxamide
    26073
    KH8    		 2 C28 H30 N6 O3 InChI=1S/C28H30N6O3/c29-1
    3-10-28(34-18-23(25(30)36
    )26(32-34)31-27(37)21-7-8
    -21)11-14-33(15-12-28)17-
    19-6-9-22(24(35)16-19)20-
    4-2-1-3-5-20/h1-6,9,16,18
    ,21,35H,7-8,10-12,14-15,1
    7H2,(H2,30,36)(H,31,32,37
    );
    YQNPSYZTFUVTCR-UHFFFAOYSA-N    		 NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4
    ccc(c(O)c4)c5ccccc5)CC#N; c1ccc(cc1)c2cc
    c(cc2O)CN3CCC(CC3)(CC#N)n4cc(c(n4)NC(=O)
    C5CC5)C(=O)N    		 1-[4-(cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
    26074
    KH9    		 1 C29 H38 N14 O9 InChI=1S/C29H38N14O9/c30-
    4-2-5-33-29(50)34-7-13-19
    (46)22(49)28(51-13)43-15(
    40-18-24(32)36-11-38-26(1
    8)43)3-1-6-41(9-16(44)45)
    8-14-20(47)21(48)27(52-14
    )42-12-39-17-23(31)35-10-
    37-25(17)42/h10-14,19-22,
    27-28,46-49H,2,4-9,30H2,(
    H,44,45)(H2,31,35,37)(H2,
    32,36,38)(H2,33,34,50)/t1
    3-,14-,19-,20-,21-,22-,27
    -,28-/m1/s1;
    PFWXIFMXYVCTQE-CGZJSAOLSA-N    		 NCCCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c
    (nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)
    [CH]4O)n5cnc6c(N)ncnc56)CC(O)=O; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)CN(CC#Cc4nc5c(ncnc
    5n4C6C(C(C(O6)CNC(=O)NCCCN)O)O)N)CC(=O)O
    )O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CN(CC#Cc4nc5c(ncnc5n4[C@H
    ]6[C@@H]([C@@H]([C@H](O6)CNC(=O)NCCCN)O)
    O)N)CC(=O)O)O)O)N; NCCCNC(=O)NC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C
    #CCN(C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cn
    c6c(N)ncnc56)CC(O)=O    		 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
    26075
    KHA
    ZINC000006519740    		 4 C16 H25 N2 O2 InChI=1S/C16H24N2O2/c1-18
    (10-3-2-4-11-18)13-14-5-7
    -15(8-6-14)16(20)17-9-12-
    19/h5-8,19H,2-4,9-13H2,1H
    3/p+1;
    ICCNPEHLFRGOTO-UHFFFAOYSA-O    		 C[N+]1(CCCCC1)Cc2ccc(cc2)C(=O)NCCO; O=C(
    NCCO)c1ccc(cc1)C[N+]2(CCCCC2)C    		 1-(4-{[(2-HYDROXYETHYL)AMINO]CARBONYL}BENZYL)-1-METHYLPIPERIDINIUM
    26076
    KHB    		 0 C10 H20 N2 O4 InChI=1S/C10H20N2O4/c1-7(
    13)6-9(14)12-5-3-2-4-8(11
    )10(15)16/h7-8,13H,2-6,11
    H2,1H3,(H,12,14)(H,15,16)
    /t7-,8-/m0/s1;
    NFPICWYWQOLZEW-YUMQZZPRSA-N    		 C[C@@H](CC(=O)NCCCC[C@@H](C(=O)O)N)O; C[
    CH](O)CC(=O)NCCCC[CH](N)C(O)=O; CC(CC(=O
    )NCCCCC(C(=O)O)N)O; NC(C(O)=O)CCCCNC(=O)
    CC(O)C; C[C@H](O)CC(=O)NCCCC[C@H](N)C(O)
    =O    		 N~6~-[(3S)-3-hydroxybutanoyl]-L-lysine
    26077
    KHC
    ZINC000073197039    		 5 C17 H16 Cl2 N4 O InChI=1S/C17H16Cl2N4O/c1-
    23-14-9(2-3-11(18)13(14)1
    9)12-10(8-20)17(4-6-21-7-
    5-17)22-16(24)15(12)23/h2
    -3,10,21H,4-7H2,1H3,(H,22
    ,24)/t10-/m0/s1;
    OWAWOKKHZNRHGV-JTQLQIEISA-N    		 Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NC4(C3C#N)CC
    NCC4; Cn1c2c(Cl)c(Cl)ccc2c3[C@H](C#N)C4(
    CCNCC4)NC(=O)c13; Cn1c2c(ccc(c2Cl)Cl)c3c
    1C(=O)NC4([C@H]3C#N)CCNCC4; Cn1c2c(Cl)c(
    Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=O)c13    		 (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
    26078
    KHD    		 1 C26 H23 N3 O3 InChI=1S/C26H23N3O3/c1-2-
    24(30)29-19-7-6-10-22(17-
    19)32-23-15-16-28-26(27)2
    5(23)18-11-13-21(14-12-18
    )31-20-8-4-3-5-9-20/h3-17
    H,2H2,1H3,(H2,27,28)(H,29
    ,30);
    RTLWGNQEQNXZRG-UHFFFAOYSA-N    		 n4c(N)c(c1ccc(cc1)Oc2ccccc2)c(Oc3cc(NC(=
    O)CC)ccc3)cc4; CCC(=O)Nc1cccc(Oc2ccnc(N)
    c2c3ccc(Oc4ccccc4)cc3)c1; CCC(=O)Nc1cccc
    (c1)Oc2ccnc(c2c3ccc(cc3)Oc4ccccc4)N    		 N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)propanamide
    26079
    KHE    		 2 C28 H29 F N6 O2 InChI=1S/C28H29FN6O2/c29-
    24-18-34(16-19-6-8-21(9-7
    -19)20-4-2-1-3-5-20)15-13
    -28(24,12-14-30)35-17-23(
    25(31)36)26(33-35)32-27(3
    7)22-10-11-22/h1-9,17,22,
    24H,10-13,15-16,18H2,(H2,
    31,36)(H,32,33,37)/t24-,2
    8+/m1/s1;
    MQWQEBHHQHORKK-YWEHKCAJSA-N    		 c1ccc(cc1)c2ccc(cc2)CN3CCC(C(C3)F)(CC#N)
    n4cc(c(n4)NC(=O)C5CC5)C(=O)N; NC(=O)c1cn
    (nc1NC(=O)C2CC2)[C@]3(CCN(C[C@H]3F)Cc4cc
    c(cc4)c5ccccc5)CC#N; NC(=O)c1cn(nc1NC(=O
    )C2CC2)[C]3(CCN(C[CH]3F)Cc4ccc(cc4)c5ccc
    cc5)CC#N; c1ccc(cc1)c2ccc(cc2)CN3CC[C@](
    [C@@H](C3)F)(CC#N)n4cc(c(n4)NC(=O)C5CC5)
    C(=O)N    		 1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
    26080
    KHF
    CHEMBL3976807
    DB14946    		 4 C29 H32 F3 N5 O6 S InChI=1S/C29H32F3N5O6S/c1
    -17-15-20(37-26(40)34-24(
    38)27(37,3)4)16-18(2)22(1
    7)9-14-44(41,42)36-12-10-
    28(11-13-36)25(39)33-23(3
    5-28)19-5-7-21(8-6-19)43-
    29(30,31)32/h5-8,15-16H,9
    -14H2,1-4H3,(H,33,35,39)(
    H,34,38,40);
    LDZJFVOUPUFOHX-UHFFFAOYSA-N    		 Cc1cc(cc(c1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC
    (=N3)c4ccc(cc4)OC(F)(F)F)C)N5C(=O)NC(=O)
    C5(C)C; Cc1cc(cc(C)c1CC[S](=O)(=O)N2CCC3
    (CC2)N=C(NC3=O)c4ccc(OC(F)(F)F)cc4)N5C(=
    O)NC(=O)C5(C)C    		 PCO-371;
    1-[3,5-dimethyl-4-[2-[[4-oxidanylidene-2-[4-(trifluoromethyloxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethyl-imidazolidine-2,4-dione
    26081
    KHG    		 2 C24 H34 N2 O InChI=1S/C24H34N2O/c1-22-
    11-17-12-23(14-22,18-5-3-
    2-4-6-18)16-24(13-17,15-2
    2)21(27)26-20-9-7-19(25)8
    -10-20/h2-6,17,19-20H,7-1
    6,25H2,1H3,(H,26,27)/t17-
    ,19-,20-,22+,23+,24-/m0/s
    1;
    TZNRCHUCVIMHIH-UCWUHLBISA-N    		 C[C]12C[CH]3C[C](C1)(C[C](C3)(C2)c4ccccc
    4)C(=O)N[CH]5CC[CH](N)CC5; c1ccc(cc1)C43
    CC2(CC(C)(CC(C2)C3)C4)C(NC5CCC(N)CC5)=O;
    C[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)
    c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5; CC12
    CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(CC4)N)c5
    ccccc5; C[C@@]12C[C@H]3C[C@@](C1)(C[C@](
    C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5    		 (1S,3R,5R,7S)-N-(trans-4-aminocyclohexyl)-3-methyl-5-phenyltricyclo[3.3.1.1~3,7~]decane-1-carboxamide
    26082
    KHH    		 2 C22 H24 F2 N6 O4 InChI=1S/C22H24F2N6O4/c1-
    3-13-8-16(23)14(9-17(13)3
    1)10-29-7-5-22(4-6-25,18(
    24)12-29)30-11-15(19(26)3
    2)20(28-30)27-21(33)34-2/
    h3,8-9,11,18,31H,1,4-5,7,
    10,12H2,2H3,(H2,26,32)(H,
    27,28,33)/t18-,22+/m1/s1;
    KNQPQNPPLBJXJR-GCJKJVERSA-N    		 COC(=O)Nc1c(cn(n1)[C@]2(CCN(C[C@H]2F)Cc3
    cc(c(cc3F)C=C)O)CC#N)C(=O)N; COC(=O)Nc1n
    n(cc1C(N)=O)[C@]2(CCN(C[C@H]2F)Cc3cc(O)c
    (C=C)cc3F)CC#N; COC(=O)Nc1nn(cc1C(N)=O)[
    C]2(CCN(C[CH]2F)Cc3cc(O)c(C=C)cc3F)CC#N;
    COC(=O)Nc1c(cn(n1)C2(CCN(CC2F)Cc3cc(c(c
    c3F)C=C)O)CC#N)C(=O)N    		 methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate
    26083
    KHI    		 4 C21 H24 Cl N5 InChI=1S/C21H24ClN5/c1-26
    (2)21-17-13-16(22)7-8-18(
    17)24-19(25-21)9-6-15-10-
    12-27(14-15)20-5-3-4-11-2
    3-20/h3-5,7-8,11,13,15H,6
    ,9-10,12,14H2,1-2H3;
    CIILBFUZQKWWFQ-UHFFFAOYSA-N    		 CN(C)c1c2cc(ccc2nc(n1)CCC3CCN(C3)c4ccccn
    4)Cl; CN(C)c1c2cc(ccc2nc(n1)CC[C@H]3CCN(
    C3)c4ccccn4)Cl; CN(C)c1nc(nc2ccc(Cl)cc21
    )CCC1CCN(C1)c1ncccc1; CN(C)c1nc(CC[CH]2C
    CN(C2)c3ccccn3)nc4ccc(Cl)cc14; CN(C)c1nc
    (CC[C@H]2CCN(C2)c3ccccn3)nc4ccc(Cl)cc14    		 6-chloro-N,N-dimethyl-2-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinazolin-4-amine
    26084
    KHJ
    CHEMBL74469
    ZINC000003861781    		 5 C12 H14 N2 InChI=1S/C12H14N2/c1-13-7
    -3-11(4-8-13)12-5-9-14(2)
    10-6-12/h3-10H,1-2H3/q+2;
    INFDPOAKFNIJBF-UHFFFAOYSA-N    		 C[n+]1ccc(cc1)c2cc[n+](cc2)C; C[n+]1ccc(
    cc1)c2cc[n+](C)cc2; C[n+]2ccc(c1cc[n+](c
    c1)C)cc2    		 1,1'-dimethyl-4,4'-bipyridin-1-ium
    26085
    KHK    		 0 C42 H25 N9 O2 Ru InChI=1S/C18H9N5O2.2C12H8
    N2.Ru/c24-23(25)10-5-6-13
    -14(9-10)22-18-12-4-2-8-2
    0-16(12)15-11(17(18)21-13
    )3-1-7-19-15;2*1-3-9-5-6-
    10-4-2-8-14-12(10)11(9)13
    -7-1;/h1-9H;2*1-8H;;
    RISFCRNHHKRLCH-UHFFFAOYSA-N    		 c1cc2c(cc1N(=O)=O)nc3c(n2)C4=CC=C[N]5=C4
    C6=[N]([Ru]578([N]9=CC=Cc1c9c2c(cc1)C=CC
    =[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81)C
    =CC=C36; [Ru].O=[N](=O)c1ccc2nc3c4cccnc4
    c5ncccc5c3nc2c1.c6cnc7c(c6)ccc8cccnc78.c
    9cnc%10c(c9)ccc%11cccnc%10%11    		 Ruthenium (bis-(phenanthroline)) (11-nitro-dipyridophenazine)
    26086
    KHL    		 1 C28 H34 N14 O8 InChI=1S/C28H34N14O8/c29-
    22-16-24(36-9-34-22)41(11
    -38-16)26-20(46)19(45)13(
    50-26)7-40-5-1-2-14-39-17
    -23(30)35-10-37-25(17)42(
    14)27-21(47)18(44)12(49-2
    7)6-33-28(48)32-4-3-31-15
    (43)8-40/h9-13,18-21,26-2
    7,44-47H,3-8H2,(H,31,43)(
    H2,29,34,36)(H2,30,35,37)
    (H2,32,33,48)/t12-,13-,18
    -,19-,20-,21-,26-,27-/m1/
    s1;
    SLVFONSSAAMYJB-GMIOVBLFSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN4CC#Cc5nc
    6c(ncnc6n5C7C(C(C(O7)CNC(=O)NCCNC(=O)C4)
    O)O)N)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@
    @H]([C@@H]([C@H](O3)CN4CC#Cc5nc6c(ncnc6n
    5[C@H]7[C@@H]([C@@H]([C@H](O7)CNC(=O)NCC
    NC(=O)C4)O)O)N)O)O)N; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[C
    H](CNC(=O)NCCNC(=O)C4)[CH](O)[CH]7O)[CH]
    (O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H]
    (CN4CC#Cc5nc6c(N)ncnc6n5[C@@H]7O[C@H](CN
    C(=O)NCCNC(=O)C4)[C@@H](O)[C@H]7O)[C@@H]
    (O)[C@H]3O    		 (1~{R},24~{R},25~{S},26~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-25,26-bis(oxidanyl)-27-oxa-2,4,6,9,14,17,20,22-octazatetracyclo[22.2.1.0^{2,10}.0^{3,8}]heptacosa-3(8),4,6,9-tetraen-11-yne-16,21-dione
    26087
    KHM
    CHEMBL4096573    		 4 C20 H20 N4 O4 InChI=1S/C20H20N4O4/c25-1
    7-10-16(12-6-2-1-3-7-12)2
    2-18-14(11-21-24(17)18)19
    (26)23-15-9-5-4-8-13(15)2
    0(27)28/h1-3,6-7,10-11,13
    ,15,25H,4-5,8-9H2,(H,23,2
    6)(H,27,28)/t13-,15+/m1/s
    1;
    PHGTYMRDHDEHLI-HIFRSBDPSA-N    		 c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)NC4CCCC
    C4C(=O)O)O; OC(=O)[C@@H]1CCCC[C@@H]1NC(=
    O)c2cnn3c(O)cc(nc23)c4ccccc4; c1ccccc1c4
    cc(O)n2c(c(cn2)C(NC3CCCCC3C(O)=O)=O)n4;
    c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)N[C@H]4
    CCCC[C@H]4C(=O)O)O; OC(=O)[CH]1CCCC[CH]1
    NC(=O)c2cnn3c(O)cc(nc23)c4ccccc4    		 (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
    26088
    KHN    		 0 C42 H26 N9 O2 Ru InChI=1S/C18H10N5O2.2C12H
    8N2.Ru/c24-23(25)13-7-1-6
    -12-18(13)22-17-11-5-3-9-
    20-15(11)14-10(16(17)21-1
    2)4-2-8-19-14;2*1-3-9-5-6
    -10-4-2-8-14-12(10)11(9)1
    3-7-1;/h1-9,24H;2*1-8H;;
    RRLMHIVRUDSXHL-UHFFFAOYSA-N    		 [Ru].[OH-][N+](=O)c1cccc2nc3c4cccnc4c5nc
    ccc5c3nc12.c6cnc7c(c6)ccc8cccnc78.c9cnc%
    10c(c9)ccc%11cccnc%10%11; c1cc2c(c(c1)[N
    +](=O)[OH-])nc3c4c5c6c(c3n2)C=CC=[N]6[Ru
    ]78([N]5=CC=C4)([N]9=C1C(=CC=C9)C=CC2=CC
    =C[N]7=C21)[N]1=C2C(=CC=C1)C=CC1=CC=C[N]
    8=C12    		 Ruthenium (bis-(phenanthroline)) (10-nitro-dipyridophenazine)
    26089
    KHP
    DB03196
    ZINC000006093332    		 5 C11 H13 N O7 InChI=1S/C11H13NO7/c13-5-
    8-9(14)10(15)11(19-8)18-7
    -3-1-6(2-4-7)12(16)17/h1-
    4,8-11,13-15H,5H2/t8-,9-,
    10+,11+/m0/s1;
    DUYYBTBDYZXISX-UKKRHICBSA-N    		 c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H
    ]([C@@H](O2)CO)O)O; OC[CH]1O[CH](Oc2ccc(
    cc2)[N+]([O-])=O)[CH](O)[CH]1O; OC[C@@H]
    1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O
    )[C@H]1O; [O-][N+](=O)c2ccc(OC1OC(C(O)C1
    O)CO)cc2; c1cc(ccc1[N+](=O)[O-])OC2C(C(C
    (O2)CO)O)O    		 4-nitrophenyl alpha-L-arabinofuranoside;
    2-HYDROXYMETHYL-5-(4-NITRO-PHENOXY)-TETRAHYDRO-FURAN-3,4-DIOL;
    4-NITROPHENYL-ARA;
    4-nitrophenyl alpha-L-arabinoside;
    4-nitrophenyl L-arabinoside;
    4-nitrophenyl arabinoside
    26090
    KHQ
    CHEMBL4435393    		 1 C28 H31 F3 N8 O InChI=1S/C28H31F3N8O/c1-1
    8(37-8-10-38(11-9-37)26(4
    0)14-28(29,30)31)20-6-7-3
    2-25(13-20)36-27-34-23-5-
    4-21(12-24(23)35-27)22-15
    -33-39(17-22)16-19-2-3-19
    /h4-7,12-13,15,17-19H,2-3
    ,8-11,14,16H2,1H3,(H2,32,
    34,35,36)/t18-/m1/s1;
    WEFRCKPVMWDRAK-GOSISDBHSA-N    		 C[C@H](c1ccnc(c1)Nc2[nH]c3ccc(cc3n2)c4cn
    n(c4)CC5CC5)N6CCN(CC6)C(=O)CC(F)(F)F; CC
    (c1ccnc(c1)Nc2[nH]c3ccc(cc3n2)c4cnn(c4)C
    C5CC5)N6CCN(CC6)C(=O)CC(F)(F)F; C[CH](N1
    CCN(CC1)C(=O)CC(F)(F)F)c2ccnc(Nc3[nH]c4c
    cc(cc4n3)c5cnn(CC6CC6)c5)c2; C[C@@H](N1C
    CN(CC1)C(=O)CC(F)(F)F)c2ccnc(Nc3[nH]c4cc
    c(cc4n3)c5cnn(CC6CC6)c5)c2    		 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
    26091
    KHR    		 1 C21 H20 F N5 O4 S InChI=1S/C21H20FN5O4S/c1-
    13-10-19(24-12-15-6-8-23-
    9-7-15)27-21(25-13)20(14(
    2)26-27)16-4-5-17(30-3)18
    (11-16)31-32(22,28)29/h4-
    11,24H,12H2,1-3H3;
    GIEBWLKAVFAUAV-UHFFFAOYSA-N    		 COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4
    ccncc4)cc(C)nc23; Cc1cc(n2c(n1)c(c(n2)C)
    c3ccc(c(c3)OS(=O)(=O)F)OC)NCc4ccncc4    		 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
    26092
    KHS
    CHEMBL4594004    		 28 C18 H18 Cl F3 N2 O3 S2 InChI=1S/C18H18ClF3N2O3S2
    /c1-17(2,16(25)23-9-10-28
    -14-6-4-3-5-13(14)19)29(2
    6,27)15-8-7-12(11-24-15)1
    8(20,21)22/h3-8,11H,9-10H
    2,1-2H3,(H,23,25);
    OUZIIFOEMPAZKX-UHFFFAOYSA-N    		 CC(C)(C(=O)NCCSc1ccccc1Cl)[S](=O)(=O)c2c
    cc(cn2)C(F)(F)F; CC(C)(C(=O)NCCSc1ccccc1
    Cl)S(=O)(=O)c2ccc(cn2)C(F)(F)F; Clc1cccc
    c1SCCNC(=O)C(C)(C)S(=O)(=O)c2ccc(cn2)C(F
    )(F)F    		 N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
    26093
    KHT    		 1 C25 H26 F3 N7 O2 InChI=1S/C25H26F3N7O2/c26
    -25(27,28)13-22(36)35-9-7
    -34(8-10-35)15-17-5-6-29-
    21(11-17)33-24-31-19-4-3-
    18(12-20(19)32-24)23(37)3
    0-14-16-1-2-16/h1,3-6,11-
    12H,2,7-10,13-15H2,(H,30,
    37)(H2,29,31,32,33);
    FPRFVGAHHDDSJS-UHFFFAOYSA-N    		 FC(F)(F)CC(=O)N1CCN(CC1)Cc2ccnc(Nc3[nH]c
    4ccc(cc4n3)C(=O)NCC5=CC5)c2; c1cc2c(cc1C
    (=O)NCC3=CC3)nc([nH]2)Nc4cc(ccn4)CN5CCN(
    CC5)C(=O)CC(F)(F)F    		 ~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-carboxamide
    26094
    KHU    		 4 C21 H16 F N5 O2 InChI=1S/C21H16FN5O2/c1-1
    4(28)24-15-5-4-6-16(13-15
    )26-12-10-20(29)21(25-26)
    19-9-11-23-27(19)18-8-3-2
    -7-17(18)22/h2-13H,1H3,(H
    ,24,28);
    UROQMGYHXBJWAK-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1
    c1ccccc1F; CC(=O)Nc1cccc(c1)N2C=CC(=O)C(
    =N2)c3ccnn3c4ccccc4F    		 N-(3-{3-[1-(2-fluorophenyl)-1H-pyrazol-5-yl]-4-oxopyridazin-1(4H)-yl}phenyl)acetamide
    26095
    KHW    		 1 C12 H18 N6 InChI=1S/C12H18N6/c1-2-6-
    11(14-13)12-15-16-17-18(1
    2)9-10-7-4-3-5-8-10/h3-5,
    7-8,11,14H,2,6,9,13H2,1H3
    /t11-/m1/s1;
    RXFMIKHNJVMPGC-LLVKDONJSA-N    		 CCCC(c1nnnn1Cc2ccccc2)NN; CCC[C@H](c1nnn
    n1Cc2ccccc2)NN; CCC[CH](NN)c1nnnn1Cc2ccc
    cc2; CCC[C@@H](NN)c1nnnn1Cc2ccccc2    		 [(1~{R})-1-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]butyl]diazane
    26096
    KHX    		 1 C28 H33 N13 O8 InChI=1S/C28H33N13O8/c29-
    23-17-25(35-9-33-23)40(11
    -37-17)27-21(46)20(45)13(
    49-27)8-39-4-1-2-14-38-18
    -24(30)34-10-36-26(18)41(
    14)28-22(47)19(44)12(48-2
    8)7-32-16(43)6-15(42)31-3
    -5-39/h9-13,19-22,27-28,4
    4-47H,3-8H2,(H,31,42)(H,3
    2,43)(H2,29,33,35)(H2,30,
    34,36)/t12-,13-,19-,20-,2
    1-,22-,27-,28-/m1/s1;
    PMOGMPCPFUCJNQ-QJYUSYPVSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CCNC(=O)CC
    (=O)NC[CH]5O[CH]([CH](O)[CH]5O)n6c(nc7c(
    N)ncnc67)C#CC4)[CH](O)[CH]3O; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN4
    CCNC(=O)CC(=O)NC[C@@H]5[C@H]([C@H]([C@@H
    ](O5)n6c(nc7c6ncnc7N)C#CC4)O)O)O)O)N; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CCNC(=O)C
    C(=O)NC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6c
    (nc7c(N)ncnc67)C#CC4)[C@@H](O)[C@H]3O; c
    1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN4CCNC(=O)C
    C(=O)NCC5C(C(C(O5)n6c(nc7c6ncnc7N)C#CC4)
    O)O)O)O)N    		 (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-18,20-dione
    26097
    KHY
    CHEMBL4466272    		 2 C29 H28 Cl F6 N5 O2 InChI=1S/C29H28ClF6N5O2/c
    1-16-38-14-24(40(16)2)27(
    42,19-6-9-37-23(13-19)29(
    34,35)36)18-4-5-22-20(12-
    18)25(30)21(26(39-22)43-3
    )15-41-10-7-17(8-11-41)28
    (31,32)33/h4-6,9,12-14,17
    ,42H,7-8,10-11,15H2,1-3H3
    /t27-/m0/s1;
    SXCAASBRTBWENF-MHZLTWQESA-N    		 Cc1ncc(n1C)C(c2ccc3c(c2)c(c(c(n3)OC)CN4C
    CC(CC4)C(F)(F)F)Cl)(c5ccnc(c5)C(F)(F)F)O
    ; COc1nc2ccc(cc2c(Cl)c1CN3CCC(CC3)C(F)(F
    )F)[C@](O)(c4ccnc(c4)C(F)(F)F)c5cnc(C)n5
    C; c32c(c(CN1CCC(CC1)C(F)(F)F)c(nc2ccc(c
    3)C(c4cnc(C)n4C)(O)c5ccnc(c5)C(F)(F)F)OC
    )Cl; Cc1ncc(n1C)[C@](c2ccc3c(c2)c(c(c(n3
    )OC)CN4CCC(CC4)C(F)(F)F)Cl)(c5ccnc(c5)C(
    F)(F)F)O; COc1nc2ccc(cc2c(Cl)c1CN3CCC(CC
    3)C(F)(F)F)[C](O)(c4ccnc(c4)C(F)(F)F)c5c
    nc(C)n5C    		 (S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol
    26098
    KHZ    		 1 C2 H6 N6 InChI=1S/C2H6N6/c3-4-1-2-
    5-7-8-6-2/h4H,1,3H2,(H,5,
    6,7,8);
    LKTRPEVOGNHGTR-UHFFFAOYSA-N    		 NNCc1[nH]nnn1; C(c1[nH]nnn1)NN 1~{H}-1,2,3,4-tetrazol-5-ylmethyldiazane
    26099
    KI0    		 1 C25 H24 N2 O5 InChI=1S/C25H24N2O5/c1-14
    -17(23(30)22-19(28)10-7-1
    1-20(22)29)12-13-18-21(14
    )24(31)27(25(32)26(18)3)1
    5(2)16-8-5-4-6-9-16/h4-6,
    8-9,12-13,15,28H,7,10-11H
    2,1-3H3/t15-/m0/s1;
    RHQXKIXRULZELB-HNNXBMFYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)C(C)c3ccccc3)
    C(=O)C4=C(CCCC4=O)O; C[C@H](N1C(=O)N(C)c
    2ccc(c(C)c2C1=O)C(=O)C3=C(O)CCCC3=O)c4cc
    ccc4; C[CH](N1C(=O)N(C)c2ccc(c(C)c2C1=O)
    C(=O)C3=C(O)CCCC3=O)c4ccccc4; Cc1c(ccc2c
    1C(=O)N(C(=O)N2C)[C@@H](C)c3ccccc3)C(=O)
    C4=C(CCCC4=O)O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-[(1S)-1-phenylethyl]quinazoline-2,4-dione
    26100
    KI1
    ZINC000098209075    		 1 C15 H17 Cl F3 N O2 S InChI=1S/C15H17ClF3NO2S/c
    16-12-2-1-10(9-11(12)15(1
    7,18)19)14(22)4-6-20(7-5-
    14)13(21)3-8-23/h1-2,9,22
    -23H,3-8H2;
    STKPEUISNQZVRV-UHFFFAOYSA-N    		 c1cc(c(cc1C2(CCN(CC2)C(=O)CCS)O)C(F)(F)F
    )Cl; OC1(CCN(CC1)C(=O)CCS)c2ccc(Cl)c(c2)
    C(F)(F)F; O=C(N2CCC(O)(c1ccc(Cl)c(c1)C(F
    )(F)F)CC2)CCS    		 1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one
    26101
    KI2
    DB08041
    ZINC000013354101    		 0 C18 H19 N O5 InChI=1S/C18H19NO5/c20-16
    (17(21)22)15(11-13-7-3-1-
    4-8-13)19-18(23)24-12-14-
    9-5-2-6-10-14/h1-10,15-16
    ,20H,11-12H2,(H,19,23)(H,
    21,22)/t15-,16+/m0/s1;
    JXJYTERRLRAUSF-JKSUJKDBSA-N    		 c1ccc(cc1)C[C@@H]([C@H](C(=O)O)O)NC(=O)O
    Cc2ccccc2; O[CH]([CH](Cc1ccccc1)NC(=O)OC
    c2ccccc2)C(O)=O; O=C(O)C(O)C(NC(=O)OCc1c
    cccc1)Cc2ccccc2; O[C@H]([C@H](Cc1ccccc1)
    NC(=O)OCc2ccccc2)C(O)=O; c1ccc(cc1)CC(C(
    C(=O)O)O)NC(=O)OCc2ccccc2    		 3-BENZYLOXYCARBONYLAMINO-2-HYDROXY-4-PHENYL-BUTYRIC ACID
    26102
    KI3
    ZINC000009065200    		 3 C15 H12 N2 O2 S InChI=1S/C15H12N2O2S/c1-8
    -7-10(18)17-15-11(8)12(16
    )14(20-15)13(19)9-5-3-2-4
    -6-9/h2-7H,16H2,1H3,(H,17
    ,18);
    PNCPOBGZUHFDDF-UHFFFAOYSA-N    		 Cc1cc(nc2c1c(c(s2)C(=O)c3ccccc3)N)O; Oc1
    nc2c(c(c1)C)c(c(s2)C(c3ccccc3)=O)N; Cc1c
    c(O)nc2sc(c(N)c12)C(=O)c3ccccc3    		 3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol
    26103
    KI4    		 1 C22 H18 N8 O InChI=1S/C22H18N8O/c1-29-
    12-18(21(28-29)25-17-10-2
    3-14-24-11-17)22(31)26-16
    -6-4-5-15(9-16)19-13-30-8
    -3-2-7-20(30)27-19/h2-14H
    ,1H3,(H,25,28)(H,26,31);
    BRDFXUKUYCJISF-UHFFFAOYSA-N    		 Cn1cc(C(=O)Nc2cccc(c2)c3cn4ccccc4n3)c(Nc
    5cncnc5)n1; Cn1cc(c(n1)Nc2cncnc2)C(=O)Nc
    3cccc(c3)c4cn5ccccc5n4; Cn1cc(c(Nc2cncnc
    2)n1)C(=O)Nc1cc(ccc1)c1cn2ccccc2n1    		 N-{3-[(4R)-imidazo[1,2-a]pyridin-2-yl]phenyl}-1-methyl-3-[(pyrimidin-5-yl)amino]-1H-pyrazole-4-carboxamide
    26104
    KI5
    ZINC000003900931    		 1 C8 H12 N2 O S InChI=1S/C8H12N2OS/c1-6-5
    -7(2)10-8(9-6)12-4-3-11/h
    5,11H,3-4H2,1-2H3;
    DSRGZRHOYJEVPF-UHFFFAOYSA-N    		 S(c1nc(cc(n1)C)C)CCO; Cc1cc(nc(n1)SCCO)C
    ; Cc1cc(C)nc(SCCO)n1    		 2-(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYLETHANOL
    26105
    KI7    		 1 C22 H20 F2 N4 O7 S2 InChI=1S/C22H20F2N4O7S2/c
    1-13-10-20(25-12-15-4-7-1
    7(8-5-15)34-36(23,29)30)2
    8-22(26-13)21(14(2)27-28)
    16-6-9-18(33-3)19(11-16)3
    5-37(24,31)32/h4-11,25H,1
    2H2,1-3H3;
    QRZXRBNRQIPFIW-UHFFFAOYSA-N    		 Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3)OS(=O)(
    =O)F)OC)NCc4ccc(cc4)OS(=O)(=O)F; COc1ccc
    (cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccc(O[S
    ](F)(=O)=O)cc4)cc(C)nc23    		 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
    26106
    KI8
    ZINC000002434492    		 4 C24 H24 N4 O2 S InChI=1S/C24H24N4O2S/c1-1
    7-19-16-22(31-24(19)28(25
    -17)18-8-4-3-5-9-18)23(29
    )27-14-12-26(13-15-27)20-
    10-6-7-11-21(20)30-2/h3-1
    1,16H,12-15H2,1-2H3;
    BWFNMEVYLTWLDQ-UHFFFAOYSA-N    		 COc1ccccc1N1CCN(CC1)C(=O)c1cc2c(C)nn(c3c
    cccc3)c2s1; Cc1c2cc(sc2n(n1)c3ccccc3)C(=
    O)N4CCN(CC4)c5ccccc5OC; COc1ccccc1N2CCN(
    CC2)C(=O)c3sc4n(nc(C)c4c3)c5ccccc5    		 [4-(2-methoxyphenyl)piperazin-1-yl](3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)methanone
    26107
    KI9
    ZINC000066156914    		 1 C12 H4 Cl5 N O InChI=1S/C12H4Cl5NO/c13-3
    -1-4-6-7(15)8(16)9(17)12(
    19)11(6)18-10(4)5(14)2-3/
    h1-2,18-19H;
    AEMWOCRPUWTJCH-UHFFFAOYSA-N    		 Oc1c(Cl)c(Cl)c(Cl)c2c1[nH]c3c(Cl)cc(Cl)c
    c23; Clc1c(O)c3c(c(Cl)c1Cl)c2cc(Cl)cc(Cl
    )c2n3; c1c(cc(c2c1c3c([nH]2)c(c(c(c3Cl)C
    l)Cl)O)Cl)Cl    		 2,3,4,6,8-PENTACHLORO-9H-CARBAZOL-1-OL
    26108
    KIA
    CHEMBL448515
    ZINC000000137119    		 0 C8 H8 O4 InChI=1S/C8H8O4/c1-11-6-3
    -5(9)4-7(12-2)8(6)10/h3-4
    H,1-2H3;
    OLBNOBQOQZRLMP-UHFFFAOYSA-N    		 COC1=CC(=O)C=C(C1=O)OC; COC1=CC(=O)C=C(O
    C)C1=O; O=C1C(OC)=CC(=O)C=C1OC    		 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;
    2,6-dimethoxy-p-benzoquinone
    26109
    KIB
    ZINC000001681321    		 2 C8 H10 O4 InChI=1S/C8H10O4/c1-11-6-
    3-5(9)4-7(12-2)8(6)10/h3-
    4,9-10H,1-2H3;
    GXAVBFNRWXCOPY-UHFFFAOYSA-N    		 COc1cc(cc(c1O)OC)O; O(c1cc(O)cc(OC)c1O)C
    ; COc1cc(O)cc(OC)c1O    		 2,6-dimethoxybenzene-1,4-diol
    26110
    KIC    		 1 C28 H35 N13 O9 InChI=1S/C28H35N13O9/c29-
    4-3-15(42)32-6-12-19(45)2
    2(48)28(49-12)41-14(38-18
    -24(31)34-10-36-26(18)41)
    2-1-5-39(8-16(43)44)7-13-
    20(46)21(47)27(50-13)40-1
    1-37-17-23(30)33-9-35-25(
    17)40/h9-13,19-22,27-28,4
    5-48H,3-8,29H2,(H,32,42)(
    H,43,44)(H2,30,33,35)(H2,
    31,34,36)/t12-,13-,19-,20
    -,21-,22-,27-,28-/m1/s1;
    MESAVOLQOCRHDN-QJYUSYPVSA-N    		 NCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(n
    c3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[C
    H]4O)n5cnc6c(N)ncnc56)CC(O)=O; NCCC(=O)N
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(
    N)ncnc23)C#CCN(C[C@H]4O[C@H]([C@H](O)[C@
    @H]4O)n5cnc6c(N)ncnc56)CC(O)=O; c1nc(c2c
    (n1)n(cn2)C3C(C(C(O3)CN(CC#Cc4nc5c(ncnc5
    n4C6C(C(C(O6)CNC(=O)CCN)O)O)N)CC(=O)O)O)
    O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@
    H]([C@H](O3)CN(CC#Cc4nc5c(ncnc5n4[C@H]6[
    C@@H]([C@@H]([C@H](O6)CNC(=O)CCN)O)O)N)C
    C(=O)O)O)O)N    		 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropanoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
    26111
    KID    		 2 C20 H23 Cl2 N5 O InChI=1S/C20H23Cl2N5O/c1-
    20(12-23)7-10-26(11-8-20)
    19-24-27-9-6-14(17(27)18(
    28)25(19)2)13-4-3-5-15(21
    )16(13)22/h3-6,9H,7-8,10-
    12,23H2,1-2H3;
    CURVWOSSQXPKOR-UHFFFAOYSA-N    		 CC1(CCN(CC1)C2=Nn3ccc(c3C(=O)N2C)c4cccc(
    c4Cl)Cl)CN; CN1C(=O)c2n(ccc2c3cccc(Cl)c3
    Cl)N=C1N4CCC(C)(CN)CC4    		 2-[4-(aminomethyl)-4-methyl-piperidin-1-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one
    26112
    KIE    		 3 C14 H14 F N5 S InChI=1S/C14H14FN5S/c1-3-
    20(2)14-18-12-11(16-8-17-
    12)13(19-14)21-10-6-4-9(1
    5)5-7-10/h4-8H,3H2,1-2H3,
    (H,16,17,18,19);
    YHHMOYJBLDDZLY-UHFFFAOYSA-N    		 CCN(C)c1nc(Sc2ccc(F)cc2)c3[nH]cnc3n1; CC
    N(C)c1nc2c(c(n1)Sc3ccc(cc3)F)[nH]cn2; Fc
    1ccc(cc1)Sc1nc(nc2nc[NH]c12)N(C)CC    		 N-ethyl-6-[(4-fluorophenyl)sulfanyl]-N-methyl-7H-purin-2-amine
    26113
    KIF
    CHEMBL1233851
    DB02742
    ZINC000003795857    		 9 C8 H12 N2 O6 InChI=1S/C8H12N2O6/c11-1-
    2-3(12)4(13)5(14)6-9-7(15
    )8(16)10(2)6/h2-6,11-14H,
    1H2,(H,9,15)/t2-,3-,4+,5+
    ,6+/m1/s1;
    OIURYJWYVIAOCW-PQMKYFCFSA-N    		 C(C1C(C(C(C2N1C(=O)C(=O)N2)O)O)O)O; OC[C
    @@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H]2NC(=
    O)C(=O)N12; O=C1C(=O)NC2N1C(C(O)C(O)C2O)
    CO; OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2NC(
    =O)C(=O)N12; C([C@@H]1[C@H]([C@@H]([C@@H
    ]([C@@H]2N1C(=O)C(=O)N2)O)O)O)O    		 KIFUNENSINE
    26114
    KIG    		 1 C27 H35 N13 O10 S InChI=1S/C27H35N13O10S/c2
    8-3-5-51(47,48)36-6-12-18
    (43)21(46)27(49-12)40-14(
    37-17-23(30)32-10-34-25(1
    7)40)2-1-4-38(8-15(41)42)
    7-13-19(44)20(45)26(50-13
    )39-11-35-16-22(29)31-9-3
    3-24(16)39/h9-13,18-21,26
    -27,36,43-46H,3-8,28H2,(H
    ,41,42)(H2,29,31,33)(H2,3
    0,32,34)/t12-,13-,18-,19-
    ,20-,21-,26-,27-/m1/s1;
    SKWARGWQQAOVGT-GMIOVBLFSA-N    		 NCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O
    )n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH
    ](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O; NCC
    [S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]
    1O)n2c(nc3c(N)ncnc23)C#CCN(C[C@H]4O[C@H]
    ([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)CC(O)
    =O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CC#C
    c4nc5c(ncnc5n4C6C(C(C(O6)CNS(=O)(=O)CCN)
    O)O)N)CC(=O)O)O)O)N; c1nc(c2c(n1)n(cn2)[
    C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC#Cc4nc5
    c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CN
    S(=O)(=O)CCN)O)O)N)CC(=O)O)O)O)N    		 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(2-azanylethylsulfonylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid
    26115
    KIH    		 1 C23 H23 F N4 O5 S InChI=1S/C23H23FN4O5S/c1-
    14-11-21(25-13-16-5-8-18(
    9-6-16)33-34(24,29)30)28-
    23(26-14)22(15(2)27-28)17
    -7-10-19(31-3)20(12-17)32
    -4/h5-12,25H,13H2,1-4H3;
    OZQLERCMHNNAPP-UHFFFAOYSA-N    		 Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3)OC)OC)N
    Cc4ccc(cc4)OS(=O)(=O)F; COc1ccc(cc1OC)c2
    c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)
    nc23    		 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
    26116
    KII    		 4 C19 H17 N7 O InChI=1S/C19H17N7O/c1-25-
    12-14(13-6-9-20-10-7-13)1
    8(24-25)19(27)22-17-11-16
    (23-26(17)2)15-5-3-4-8-21
    -15/h3-12H,1-2H3,(H,22,27
    );
    IRYCZIMTDZEPJM-UHFFFAOYSA-N    		 Cn1cc(c2ccncc2)c(n1)C(=O)Nc3cc(nn3C)c4cc
    ccn4; Cn1nc(cc1NC(=O)c1nn(C)cc1c1ccncc1)
    c1ncccc1; Cn1cc(c(n1)C(=O)Nc2cc(nn2C)c3c
    cccn3)c4ccncc4    		 1-methyl-N-[1-methyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl]-4-(pyridin-4-yl)-1H-pyrazole-3-carboxamide
    26117
    KIJ
    ZINC000098209076    		 1 C13 H9 N O7 InChI=1S/C13H9NO7/c15-10-
    4-7(13(17)18)5-11(12(10)1
    6)21-9-3-1-2-8(6-9)14(19)
    20/h1-6,15-16H,(H,17,18);
    GEHZMCJZQSUKMY-UHFFFAOYSA-N    		 OC(=O)c1cc(O)c(O)c(Oc2cccc(c2)[N+]([O-])
    =O)c1; [O-][N+](=O)c2cccc(Oc1cc(cc(O)c1O
    )C(=O)O)c2; c1cc(cc(c1)Oc2cc(cc(c2O)O)C(
    =O)O)[N+](=O)[O-]    		 3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid
    26118
    KIK
    ZINC000116725649    		 8 C5 H9 N O2 InChI=1S/C5H9NO2/c1-2-5(8
    )4(6)3-7/h2,4,7H,1,3,6H2/
    t4-/m0/s1;
    UCJPATVGPSMUQX-BYPYZUCNSA-N    		 C=CC(=O)[C@H](CO)N; C=CC(=O)C(CO)N; N[C@
    @H](CO)C(=O)C=C; N[CH](CO)C(=O)C=C    		 (4~{S})-4-azanyl-5-oxidanyl-pent-1-en-3-one
    26119
    KIM
    DB08042
    ZINC000019870407    		 1 C22 H24 N6 O3 InChI=1S/C22H24N6O3/c1-13
    -16-7-6-15(12-17(16)27-26
    -13)28(2)20-8-9-23-22(25-
    20)24-14-10-18(29-3)21(31
    -5)19(11-14)30-4/h6-12H,1
    -5H3,(H,26,27)(H,23,24,25
    );
    FLXGQDHYCWXTAI-UHFFFAOYSA-N    		 Cc1c2ccc(cc2[nH]n1)N(C)c3ccnc(n3)Nc4cc(c
    (c(c4)OC)OC)OC; COc1cc(Nc2nccc(n2)N(C)c3
    ccc4c([nH]nc4C)c3)cc(OC)c1OC; O(c1cc(cc(
    OC)c1OC)Nc2nccc(n2)N(c3ccc4c(c3)nnc4C)C)
    C    		 N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
    26120
    KIN
    CHEMBL1233853
    DB08043
    ZINC000034778315    		 1 C19 H14 F3 N3 O2 InChI=1S/C19H14F3N3O2/c20
    -19(21,22)13-2-1-3-15(12-
    13)25-18(26)24-14-4-6-16(
    7-5-14)27-17-8-10-23-11-9
    -17/h1-12H,(H2,24,25,26);
    DDDLGNOZDKDSEG-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(NC(=O)Nc2ccc(Oc3ccncc3)cc
    2)c1; c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Oc3ccn
    cc3)C(F)(F)F; FC(F)(F)c1cccc(c1)NC(=O)Nc
    3ccc(Oc2ccncc2)cc3    		 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA
    26121
    KIO    		 1 C27 H31 N13 O8 InChI=1S/C27H31N13O8/c28-
    22-16-24(34-8-32-22)39(10
    -36-16)26-20(45)19(44)12(
    48-26)6-38-3-1-2-13-37-17
    -23(29)33-9-35-25(17)40(1
    3)27-21(46)18(43)11(47-27
    )4-30-14(41)5-31-15(42)7-
    38/h8-12,18-21,26-27,43-4
    6H,3-7H2,(H,30,41)(H,31,4
    2)(H2,28,32,34)(H2,29,33,
    35)/t11-,12-,18-,19-,20-,
    21-,26-,27-/m1/s1;
    PTXCAMBXJMFPQL-WNZAMUCISA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CN4CC#Cc5nc6c(ncnc6n5[C@H]7[C@@H]
    ([C@@H]([C@H](O7)CNC(=O)CNC(=O)C4)O)O)N)
    O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#
    Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=O)CNC(=
    O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CN4CC#Cc5nc6c(N)
    ncnc6n5[C@@H]7O[C@H](CNC(=O)CNC(=O)C4)[C
    @@H](O)[C@H]7O)[C@@H](O)[C@H]3O; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)CN4CC#Cc5nc6c(ncnc
    6n5C7C(C(C(O7)CNC(=O)CNC(=O)C4)O)O)N)O)O
    )N    		 (1~{R},22~{R},23~{S},24~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-23,24-bis(oxidanyl)-25-oxa-2,4,6,9,14,17,20-heptazatetracyclo[20.2.1.0^{2,10}.0^{3,8}]pentacosa-3(8),4,6,9-tetraen-11-yne-16,19-dione
    26122
    KIP
    ZINC000008214423    		 4 C24 H51 N O7 P InChI=1S/C24H50NO7P/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/p+1/t23-/m1/s1;
    ASWBNKHCZGQVJV-HSZRJFAPSA-O    		 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+
    ](C)(C)C)O; CCCCCCCCCCCCCCCC(=O)OC[CH](O
    )CO[P](O)(=O)OCC[N+](C)(C)C; CCCCCCCCCCC
    CCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)
    C)O; CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P
    ](O)(=O)OCC[N+](C)(C)C    		 [(2~{R})-2-oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{5}-azanyl)ethoxy]phosphoryl]oxy-propyl] hexadecanoate
    26123
    KIQ
    DB08044
    ZINC000014950371    		 1 C19 H17 F6 N5 O InChI=1S/C19H17F6N5O/c20-
    12-7-14(22)13(21)6-11(12)
    10-2-1-9(5-15(10)26)17(31
    )29-3-4-30-16(8-29)27-28-
    18(30)19(23,24)25/h1,6-7,
    10,15H,2-5,8,26H2/t10-,15
    +/m1/s1;
    NVVSPGQEXMJZIR-BMIGLBTASA-N    		 N[C@H]1CC(=CC[C@@H]1c2cc(F)c(F)cc2F)C(=O
    )N3CCn4c(C3)nnc4C(F)(F)F; c1c(c(cc(c1F)F
    )F)[C@H]2CC=C(C[C@@H]2N)C(=O)N3CCn4c(nnc
    4C(F)(F)F)C3; Fc1cc(c(F)cc1F)C2C(N)CC(=C
    C2)C(=O)N4Cc3nnc(n3CC4)C(F)(F)F; c1c(c(c
    c(c1F)F)F)C2CC=C(CC2N)C(=O)N3CCn4c(nnc4C
    (F)(F)F)C3; N[CH]1CC(=CC[CH]1c2cc(F)c(F)
    cc2F)C(=O)N3CCn4c(C3)nnc4C(F)(F)F    		 (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE
    26124
    KIR    		 14 C43 H60 N2 O12 InChI=1S/C43H60N2O12/c1-9
    -11-13-21-31-42(6,7)38(50
    )39(51)43(54,57-31)28(10-
    2)40(52)44-23-17-16-19-26
    (4)36(55-8)27(5)37-35(49)
    34(48)30(56-37)20-15-12-1
    4-18-25(3)33(47)32-29(46)
    22-24-45-41(32)53/h9,11-2
    2,24,27-28,30-31,34-39,48
    -51,54H,10,23H2,1-8H3,(H,
    44,52)(H2,45,46,53)/b11-9
    -,14-12+,17-16+,20-15+,21
    -13+,25-18+,26-19+/t27-,2
    8-,30-,31+,34+,35+,36-,37
    +,38+,39-,43-/m1/s1;
    HMSYAPGFKGSXAJ-PAHGNTJYSA-N    		 CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=C
    C=CC=C(C)C(=O)C2=C(C=CNC2=O)O)O)O)OC)C3(
    C(C(C(C(O3)C=CC=CC)(C)C)O)O)O; CC[CH](C(
    =O)NCC=CC=C(C)[CH](OC)[CH](C)[CH]1O[CH](
    C=CC=CC=C(C)C(=O)C2=C(O)C=CNC2=O)[CH](O)
    [CH]1O)[C]3(O)O[CH](C=CC=CC)C(C)(C)[CH](
    O)[CH]3O; CC[C@H](C(=O)NC/C=C/C=C(C)/[C@
    @H](OC)[C@@H](C)[C@@H]1O[C@H](/C=C/C=C/C
    =C(C)/C(=O)C2=C(O)C=CNC2=O)[C@H](O)[C@@H
    ]1O)[C@@]3(O)O[C@@H](\C=C\C=C/C)C(C)(C)[
    C@@H](O)[C@H]3O; CC[C@H](C(=O)NC\C=C\C=C
    (/C)\[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C
    @H](O1)\C=C\C=C\C=C(/C)\C(=O)C2=C(C=CNC2
    =O)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H
    ](O3)\C=C\C=C/C)(C)C)O)O)O; O=C1NC=CC(O)
    =C1C(=O)\C(=C\C=C\C=C\C2OC(C(O)C2O)C(C)C
    (OC)C(=C\C=C\CNC(=O)C(CC)C3(O)OC(\C=C\C=
    C/C)C(C(O)C3O)(C)C)\C)C    		 KIRROMYCIN;
    MOCIMYCIN;
    DELVOMYCIN;
    MYC-8003
    26125
    KIS    		 4 C26 H26 N4 O5 InChI=1S/C26H26N4O5/c1-5-
    33-25(31)23-17(3)29(15-27
    -23)19-9-7-11-21(13-19)35
    -22-12-8-10-20(14-22)30-1
    6-28-24(18(30)4)26(32)34-
    6-2/h7-16H,5-6H2,1-4H3;
    YVDZDIMTNKYKAP-UHFFFAOYSA-N    		 O=C(OCC)c1ncn(c1C)c1cccc(c1)Oc1cccc(c1)n
    1cnc(c1C)C(=O)OCC; CCOC(=O)c1ncn(c1C)c2c
    ccc(Oc3cccc(c3)n4cnc(C(=O)OCC)c4C)c2; CC
    OC(=O)c1c(n(cn1)c2cccc(c2)Oc3cccc(c3)n4c
    nc(c4C)C(=O)OCC)C    		 diethyl 1,1'-[oxydi(3,1-phenylene)]bis(5-methyl-1H-imidazole-4-carboxylate)
    26126
    KIT    		 1 C28 H33 N13 O8 InChI=1S/C28H33N13O8/c29-
    23-17-25(35-9-33-23)40(11
    -37-17)27-21(46)20(45)13(
    49-27)7-39-5-1-2-14-38-18
    -24(30)34-10-36-26(18)41(
    14)28-22(47)19(44)12(48-2
    8)6-32-15(42)3-4-31-16(43
    )8-39/h9-13,19-22,27-28,4
    4-47H,3-8H2,(H,31,43)(H,3
    2,42)(H2,29,33,35)(H2,30,
    34,36)/t12-,13-,19-,20-,2
    1-,22-,27-,28-/m1/s1;
    VNLJLUGLNRIXOB-QJYUSYPVSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c
    (N)ncnc6n5[CH]7O[CH](CNC(=O)CCNC(=O)C4)[
    CH](O)[CH]7O)[CH](O)[CH]3O; Nc1ncnc2n(cn
    c12)[C@@H]3O[C@H](CN4CC#Cc5nc6c(N)ncnc6n
    5[C@@H]7O[C@H](CNC(=O)CCNC(=O)C4)[C@@H](
    O)[C@H]7O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)
    n(cn2)C3C(C(C(O3)CN4CC#Cc5nc6c(ncnc6n5C7
    C(C(C(O7)CNC(=O)CCNC(=O)C4)O)O)N)O)O)N;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CN4CC#Cc5nc6c(ncnc6n5[C@H]7[C@@H]
    ([C@@H]([C@H](O7)CNC(=O)CCNC(=O)C4)O)O)N
    )O)O)N    		 (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-26-oxa-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3(8),4,6,9-tetraen-11-yne-16,20-dione
    26127
    KIU
    ZINC000098209077    		 23 C15 H11 N O7 InChI=1S/C15H11NO7/c17-14
    (18)10-5-11(15(19)20)7-13
    (6-10)23-8-9-2-1-3-12(4-9
    )16(21)22/h1-7H,8H2,(H,17
    ,18)(H,19,20);
    YOVLZJGSLBCISL-UHFFFAOYSA-N    		 OC(=O)c1cc(OCc2cccc(c2)[N+]([O-])=O)cc(c
    1)C(O)=O; [O-][N+](=O)c1cccc(c1)COc2cc(c
    c(c2)C(=O)O)C(=O)O; c1cc(cc(c1)[N+](=O)[
    O-])COc2cc(cc(c2)C(=O)O)C(=O)O    		 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid
    26128
    KIV
    CHEMBL146554
    DB04074
    ZINC000001532553    		 14 C5 H8 O3 InChI=1S/C5H8O3/c1-3(2)4(
    6)5(7)8/h3H,1-2H3,(H,7,8);
    QHKABHOOEWYVLI-UHFFFAOYSA-N    		 O=C(C(=O)O)C(C)C; CC(C)C(=O)C(O)=O; CC(C
    )C(=O)C(=O)O    		 3-METHYL-2-OXOBUTANOIC ACID;
    ALPHA-KETOISOVALERIC ACID;
    KETOVALINE
    26129
    KIW
    ZINC000098209078    		 22 C15 H12 N2 O6 InChI=1S/C15H12N2O6/c18-1
    4(19)10-5-11(15(20)21)7-1
    2(6-10)16-8-9-2-1-3-13(4-
    9)17(22)23/h1-7,16H,8H2,(
    H,18,19)(H,20,21);
    OJGIZUUIUXRITB-UHFFFAOYSA-N    		 OC(=O)c1cc(NCc2cccc(c2)[N+]([O-])=O)cc(c
    1)C(O)=O; c1cc(cc(c1)[N+](=O)[O-])CNc2cc
    (cc(c2)C(=O)O)C(=O)O; [O-][N+](=O)c1cccc
    (c1)CNc2cc(cc(c2)C(=O)O)C(=O)O    		 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid
    26130
    KIX    		 5 C8 H10 B O3 InChI=1S/C8H10BO3/c10-9(1
    1)8-4-2-1-3-7(8)5-6-12-9/
    h1-4,10-11H,5-6H2;
    MFYYVEPZJUPHCD-UHFFFAOYSA-N    		 B1(c2ccccc2CCO1)(O)O; O[B]1(O)OCCc2ccccc
    12    		 1,1-bis(oxidanyl)-3,4-dihydro-2,1$l^{4}-benzoxaborinine;
    3,4-dihydro-1H-1l4-benzo[c][1,2]oxaborinine-1,1-diol
    26131
    KIY    		 4 C17 H21 N3 O InChI=1S/C17H21N3O/c1-12-
    18-16-10-14(21-11-13-4-5-
    13)6-7-15(16)17(19-12)20-
    8-2-3-9-20/h6-7,10,13H,2-
    5,8-9,11H2,1H3;
    SDNSIQOGTASSGM-UHFFFAOYSA-N    		 Cc1nc2cc(ccc2c(n1)N3CCCC3)OCC4CC4; Cc1nc
    2cc(OCC3CC3)ccc2c(n1)N1CCCC1; Cc1nc2cc(O
    CC3CC3)ccc2c(n1)N4CCCC4    		 7-(cyclopropylmethoxy)-2-methyl-4-(pyrrolidin-1-yl)quinazoline
    26132
    KIZ    		 3 C11 H16 F N2 O InChI=1S/C11H15FN2O/c1-14
    (2)11(15)10(13)7-8-3-5-9(
    12)6-4-8/h3-6,10H,7,13H2,
    1-2H3/p+1/t10-/m1/s1;
    SLKQPFCNEFCUMC-SNVBAGLBSA-O    		 CN(C)C(=O)[C@@H](Cc1ccc(cc1)F)[NH3+]; CN
    (C)C(=O)[CH]([NH3+])Cc1ccc(F)cc1; CN(C)C
    (=O)[C@H]([NH3+])Cc1ccc(F)cc1; CN(C)C(=O
    )C(Cc1ccc(cc1)F)[NH3+]    		 [(2~{R})-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxidanylidene-propan-2-yl]azanium
    26133
    KJ0    		 4 C30 H40 N4 O6 InChI=1S/C30H40N4O6/c35-2
    6(30(39)32-21-12-13-21)22
    (16-20-10-6-14-31-27(20)3
    6)33-28(37)23(15-18-7-2-1
    -3-8-18)34-29(38)25-17-19
    -9-4-5-11-24(19)40-25/h4-
    5,9,11,17-18,20-23,26,35H
    ,1-3,6-8,10,12-16H2,(H,31
    ,36)(H,32,39)(H,33,37)(H,
    34,38)/t20-,22-,23-,26-/m
    0/s1;
    FLHCDUBGBDAQOK-SZBRSHHCSA-N    		 c1ccc2c(c1)cc(o2)C(=O)NC(CC3CCCCC3)C(=O)
    NC(CC4CCCNC4=O)C(C(=O)NC5CC5)O; c1ccc2c(
    c1)cc(o2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C
    @@H](C[C@@H]4CCCNC4=O)[C@@H](C(=O)NC5CC5
    )O; O[C@@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O
    )[C@H](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=
    O)NC5CC5; O[CH]([CH](C[CH]1CCCNC1=O)NC(=
    O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=
    O)NC5CC5    		 N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
    26134
    KJ1    		 1 C17 H34 N2 O2 InChI=1S/C17H34N2O2/c1-2-
    3-4-5-8-11-14-17(21)19-15
    -12-9-6-7-10-13-16(18)20/
    h2-15H2,1H3,(H2,18,20)(H,
    19,21);
    SKOHWEXHBDBESR-UHFFFAOYSA-N    		 CCCCCCCCC(=O)NCCCCCCCC(=O)N; CCCCCCCCC(=
    O)NCCCCCCCC(N)=O; C(CNC(CCCCCCCC)=O)CCCC
    CC(=O)N    		 N-(8-amino-8-oxooctyl)nonanamide
    26135
    KJ2
    DB08045
    ZINC000016051828    		 2 C18 H18 Cl N3 O3 InChI=1S/C18H18ClN3O3/c19
    -15-8-13(16(23)9-17(15)24
    )18-14(10-21-22-18)11-2-4
    -12(5-3-11)25-7-1-6-20/h2
    -5,8-10,23-24H,1,6-7,20H2
    ,(H,21,22);
    XDDGJOIYZAMLBW-UHFFFAOYSA-N    		 c1cc(ccc1c2cn[nH]c2c3cc(c(cc3O)O)Cl)OCCC
    N; Clc3c(O)cc(O)c(c1c(cnn1)c2ccc(OCCCN)c
    c2)c3; NCCCOc1ccc(cc1)c2cn[nH]c2c3cc(Cl)
    c(O)cc3O    		 4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL
    26136
    KJ3    		 4 C28 H28 F N O6 InChI=1S/C28H28FNO6/c1-4-
    34-25-16-19(29)10-11-22(2
    5)27-30-23(17(2)36-27)13-
    14-35-24-12-9-18(15-26(33
    -3)28(31)32)20-7-5-6-8-21
    (20)24/h5-12,16,26H,4,13-
    15H2,1-3H3,(H,31,32)/t26-
    /m0/s1;
    BNRQWRQKSSACOQ-SANMLTNESA-N    		 CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c4c3ccc
    c4)C[C@@H](C(=O)O)OC)F; CCOc1cc(F)ccc1c2
    oc(C)c(CCOc3ccc(C[C@H](OC)C(O)=O)c4ccccc
    34)n2; O=C(O)C(OC)Cc1ccc(OCCc2nc(oc2C)c2
    ccc(F)cc2OCC)c2ccccc21; CCOc1cc(F)ccc1c2
    oc(C)c(CCOc3ccc(C[CH](OC)C(O)=O)c4ccccc3
    4)n2; CCOc1cc(ccc1c2nc(c(o2)C)CCOc3ccc(c
    4c3cccc4)CC(C(=O)O)OC)F    		 (2S)-3-(4-{2-[2-(2-ethoxy-4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}naphthalen-1-yl)-2-methoxypropanoic acid
    26137
    KJ4    		 1 C24 H46 N10 InChI=1S/C24H46N10/c1-31(
    15-17-32-14-12-30-23(32)2
    7)16-18-33-19-21(10-5-11-
    29-22(25)26)34(24(33)28)1
    3-6-9-20-7-3-2-4-8-20/h12
    ,14,20-21,28H,2-11,13,15-
    19H2,1H3,(H2,27,30)(H4,25
    ,26,29)/b28-24-/t21-/m0/s
    1;
    LDGRSKSJJICZTA-QTEAAIINSA-N    		 [H]/N=C\1/N(C[C@@H](N1CCCC2CCCCC2)CCCN/C
    (=N/[H])/N)CCN(C)CCn3ccnc3N; CN(CCN1C[CH
    ](CCCNC(N)=N)N(CCCC2CCCCC2)C1=N)CCn3ccnc
    3N; C(CCC2CN(CCN(C)CCn1ccnc1N)\C(=N)N2CC
    CC3CCCCC3)N\C(=N)N; CN(CCN1C[C@H](CCCNC(
    N)=N)N(CCCC2CCCCC2)C1=N)CCn3ccnc3N; CN(C
    Cn1ccnc1N)CCN2CC(N(C2=N)CCCC3CCCCC3)CCCN
    C(=N)N    		 N-{3-[(2Z,4S)-1-(2-{[2-(2-amino-1H-imidazol-1-yl)ethyl](methyl)amino}ethyl)-3-(3-cyclohexylpropyl)-2-iminoimidazolidin-4-yl]propyl}guanidine
    26138
    KJ5    		 1 C8 H7 F4 N O2 S InChI=1S/C8H7F4NO2S/c1-2-
    3-4(9)6(11)8(16(13,14)15)
    7(12)5(3)10/h2H2,1H3,(H2,
    13,14,15);
    HHQRZAKPYDZJGB-UHFFFAOYSA-N    		 CCc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F; CCc1c(
    F)c(F)c(c(F)c1F)[S](N)(=O)=O    		 4-ethyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
    26139
    KJ6
    CHEMBL54907
    ZINC000004273393    		 3 C6 H6 O3 InChI=1S/C6H6O3/c1-4-2-5(
    7)3-6(8)9-4/h2-3,7H,1H3;
    NSYSSMYQPLSPOD-UHFFFAOYSA-N    		 CC1=CC(=CC(=O)O1)O 6-methyl-4-oxidanyl-pyran-2-one
    26140
    KJ7    		 1 C10 H13 N3 InChI=1S/C10H13N3/c11-10-
    12-7-9(13-10)6-8-4-2-1-3-
    5-8/h1-5,9H,6-7H2,(H3,11,
    12,13)/t9-/m0/s1;
    OZKGTJHTWRZQLA-VIFPVBQESA-N    		 NC1=NC[C@H](Cc2ccccc2)N1; NC1=NC[CH](Cc2
    ccccc2)N1; c1ccc(cc1)C[C@H]2CN=C(N2)N; c
    1ccc(cc1)CC2CN=C(N2)N; C=1(N)NC(CN=1)Cc2
    ccccc2    		 (5S)-5-benzyl-4,5-dihydro-1H-imidazol-2-amine
    26141
    KJ8
    CHEMBL2347963
    ZINC000095601910    		 1 C31 H31 N5 O3 InChI=1S/C31H31N5O3/c1-36
    (2)17-16-26(38)34-24-15-9
    -14-23(18-24)27-28-30(35-
    25(19-37)21-10-5-3-6-11-2
    1)32-20-33-31(28)39-29(27
    )22-12-7-4-8-13-22/h3-15,
    18,20,25,37H,16-17,19H2,1
    -2H3,(H,34,38)(H,32,33,35
    )/t25-/m1/s1;
    ASCVQXWPIHGQIB-RUZDIDTESA-N    		 CN(C)CCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H
    ](CO)c4ccccc4)c23)c5ccccc5; CN(C)CCC(=O)
    Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)
    c5ccccc5; CN(C)CCC(=O)Nc1cccc(c1)c2c3c(n
    cnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5; CN(C
    )CCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)
    c4ccccc4)c23)c5ccccc5; O=C(Nc5cccc(c1c3c
    (ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)CCN(
    C)C    		 N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-beta-alaninamide
    26142
    KJ9    		 4 C37 H69 O17 P InChI=1S/C37H69O17P/c1-3-
    5-7-9-11-13-15-17-19-21-3
    3(43)53-29(26-49-32(42)20
    -18-16-14-12-10-8-6-4-2)2
    7-52-55(47,48)51-25-28(39
    )24-50-37(36(45)46)22-30(
    40)34(44)35(54-37)31(41)2
    3-38/h28-31,34-35,38-41,4
    4H,3-27H2,1-2H3,(H,45,46)
    (H,47,48)/t28-,29+,30+,31
    +,34-,35+,37+/m1/s1;
    ATJBCTLIIQRQQQ-KWTBEUQISA-N    		 CCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC)
    CO[P](O)(=O)OC[CH](O)CO[C]1(C[CH](O)[CH]
    (O)[CH](O1)[CH](O)CO)C(O)=O; CCCCCCCCCCC
    (=O)OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(
    O)COC1(CC(O)C(O)C(O1)C(O)CO)C(=O)O; CCCC
    CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)CO
    P(=O)(O)OC[C@@H](CO[C@]1(C[C@@H]([C@H]([
    C@@H](O1)[C@H](CO)O)O)O)C(=O)O)O; CCCCCC
    CCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O
    )OCC(COC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O)O;
    CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC
    CC)CO[P](O)(=O)OC[C@H](O)CO[C@]1(C[C@H](
    O)[C@@H](O)[C@@H](O1)[C@@H](O)CO)C(O)=O    		 (2R,5S,8S)-2,5-dihydroxy-5,10-dioxo-8-[(undecanoyloxy)methyl]-4,6,9-trioxa-5lambda~5~-phosphahenicosan-1-yl 3-deoxy-alpha-L-altro-oct-2-ulopyranosidonic acid
    26143
    KJB    		 1 C28 H33 F3 N8 O2 InChI=1S/C28H33F3N8O2/c1-
    17(2)41-23-15-32-16-34-26
    (23)20-4-5-21-22(12-20)36
    -27(35-21)37-24-13-19(6-7
    -33-24)18(3)38-8-10-39(11
    -9-38)25(40)14-28(29,30)3
    1/h4-7,12-13,15-18,27,35-
    36H,8-11,14H2,1-3H3,(H,33
    ,37)/t18-,27+/m1/s1;
    PETZDHZEDSUUQC-CLYVBNDRSA-N    		 C[C@H](c1ccnc(c1)N[C@H]2Nc3ccc(cc3N2)c4c
    (cncn4)OC(C)C)N5CCN(CC5)C(=O)CC(F)(F)F;
    CC(C)Oc1cncnc1c2ccc3c(c2)NC(N3)Nc4cc(ccn
    4)C(C)N5CCN(CC5)C(=O)CC(F)(F)F; CC(C)Oc1
    cncnc1c2ccc3N[CH](Nc4cc(ccn4)[CH](C)N5CC
    N(CC5)C(=O)CC(F)(F)F)Nc3c2; CC(C)Oc1cncn
    c1c2ccc3N[C@H](Nc4cc(ccn4)[C@@H](C)N5CCN
    (CC5)C(=O)CC(F)(F)F)Nc3c2; CC(c1ccnc(NC2
    Nc3ccc(cc3N2)c2ncncc2OC(C)C)c1)N1CCN(CC1
    )C(=O)CC(F)(F)F    		 3,3,3-tris(fluoranyl)-1-[4-[(1~{R})-1-[2-[[(2~{S})-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one
    26144
    KJC
    CHEMBL3685469
    ZINC000148294282    		 4 C22 H26 N8 O3 InChI=1S/C22H26N8O3/c1-22
    (2,33)11-25-20(31)19-17(1
    0-30(3)29-19)28-21(32)18-
    16(26-14-8-23-12-24-9-14)
    7-6-15(27-18)13-4-5-13/h6
    -10,12-13,26,33H,4-5,11H2
    ,1-3H3,(H,25,31)(H,28,32);
    KQDRIBLXDBIQSF-UHFFFAOYSA-N    		 CC(C)(CNC(=O)c1c(cn(n1)C)NC(=O)c2c(ccc(n
    2)C3CC3)Nc4cncnc4)O; Cn1cc(NC(=O)c2nc(cc
    c2Nc3cncnc3)C4CC4)c(n1)C(=O)NCC(C)(C)O;
    O=C(NCC(C)(C)O)c1nn(C)cc1NC(=O)c1nc(ccc1
    Nc1cncnc1)C1CC1    		 6-cyclopropyl-N-{3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    26145
    KJD
    CHEMBL4467571    		 2 C17 H13 F2 N3 O3 S InChI=1S/C17H13F2N3O3S/c1
    8-14-6-10(7-15(19)16(14)2
    3)13-5-11(8-22-17(13)20)9
    -1-3-12(4-2-9)26(21,24)25
    /h1-8,23H,(H2,20,22)(H2,2
    1,24,25);
    MTBXQYCZMOAADV-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(c(nc2)N)c3cc(c(c(c3)F)O)F)
    S(=O)(=O)N; Nc1ncc(cc1c2cc(F)c(O)c(F)c2)
    c3ccc(cc3)[S](N)(=O)=O; c1(cnc(N)c(c1)c2
    cc(F)c(c(c2)F)O)c3ccc(cc3)S(N)(=O)=O    		 4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide
    26146
    KJE    		 8 C21 H25 N2 O2 InChI=1S/C21H25N2O2/c1-3-
    14-10-15-11-18(21(24)25-2
    )20-17(8-9-23(12-14)13-15
    )16-6-4-5-7-19(16)22-20/h
    4-7,10,12,15,17-18H,3,8-9
    ,11,13H2,1-2H3/q+1/t15-,1
    7+,18+/m0/s1;
    ULODILYUCKTWMV-CGTJXYLNSA-N    		 CCC1=C[C@H]2C[C@@H](C(=O)OC)C3=Nc4ccccc4
    [C@H]3CC[N@@+](=C1)C2; CCC1=CC2CC(C3=Nc4
    ccccc4C3CC[N+](=C1)C2)C(=O)OC; CCC1=C[C@
    H]2C[C@H](C3=Nc4ccccc4C3CC[N+](=C1)C2)C(
    =O)OC; CCC1=C[CH]2C[CH](C(=O)OC)C3=Nc4cc
    ccc4[CH]3CC[N+](=C1)C2    		 18-carboxymethoxy-cleaviminium
    26147
    KJF    		 3 C14 H21 N2 O InChI=1S/C14H20N2O/c15-13
    (14(17)16-10-4-5-11-16)9-
    8-12-6-2-1-3-7-12/h1-3,6-
    7,13H,4-5,8-11,15H2/p+1/t
    13-/m1/s1;
    WCADMWMQCHZJOA-CYBMUJFWSA-O    		 [NH3+][CH](CCc1ccccc1)C(=O)N2CCCC2; [NH3
    +][C@H](CCc1ccccc1)C(=O)N2CCCC2; c1ccc(c
    c1)CC[C@H](C(=O)N2CCCC2)[NH3+]; c1ccc(cc
    1)CCC(C(=O)N2CCCC2)[NH3+]    		 [(2~{R})-1-oxidanylidene-4-phenyl-1-pyrrolidin-1-yl-butan-2-yl]azanium
    26148
    KJG
    CHEMBL480678
    ZINC000001676595    		 2 C18 H12 O4 InChI=1S/C18H12O4/c19-15-
    13(11-7-3-1-4-8-11)16(20)
    18(22)14(17(15)21)12-9-5-
    2-6-10-12/h1-10,19,22H;
    HZKFHDXTSAYOSN-UHFFFAOYSA-N    		 c1ccc(cc1)C2=C(C(=O)C(=C(C2=O)O)c3ccccc3
    )O; OC1=C(C(=O)C(=C(C1=O)c2ccccc2)O)c3cc
    ccc3; O=C1C(=C(O)C(=O)C(=C1O)c2ccccc2)c3
    ccccc3    		 2~3~,2~6~-dihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione
    26149
    KJH    		 2 C11 H8 O InChI=1S/C11H8O/c1-8-10-5
    -3-2-4-9(10)6-7-11(8)12/h
    2-7H,1H2;
    CPUOMPRQOCEZSL-UHFFFAOYSA-N    		 C=C1C(=O)C=Cc2ccccc12; C=C1c2ccccc2C=CC1
    =O    		 1-methylidenenaphthalen-2-one
    26150
    KJI    		 1 C17 H16 N4 O InChI=1S/C17H16N4O/c1-12-
    6-8-18-10-16(12)21-17(22)
    11-20-15-7-9-19-14-5-3-2-
    4-13(14)15/h2-10H,11H2,1H
    3,(H,19,20)(H,21,22);
    OZRCAPIRQWCXDS-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)CNc2ccnc3ccccc23; O=C(Nc1
    cnccc1C)CNc1ccnc2ccccc21; Cc1ccncc1NC(=O
    )CNc2ccnc3c2cccc3    		 N-(4-methylpyridin-3-yl)-N~2~-(quinolin-4-yl)glycinamide
    26151
    KJJ    		 1 C35 H41 F N2 O4 InChI=1S/C35H41FN2O4/c1-2
    0-24-12-9-15-41-32(24)28(
    36)17-25(20)31-27-19-38(1
    8-23-16-26(23)22-10-7-6-8
    -11-22)14-13-29(27)37-21(
    2)30(31)33(34(39)40)42-35
    (3,4)5/h6-8,10-11,17,23,2
    6,33H,9,12-16,18-19H2,1-5
    H3,(H,39,40)/t23-,26+,33+
    /m1/s1;
    BXDYSLFANINKPQ-VEWAMZQOSA-N    		 Cc1nc2CCN(C[C@H]3C[C@H]3c4ccccc4)Cc2c(c5
    cc(F)c6OCCCc6c5C)c1[C@H](OC(C)(C)C)C(O)=
    O; Cc1c(cc(c2c1CCCO2)F)c3c4c(nc(c3[C@@H]
    (C(=O)O)OC(C)(C)C)C)CCN(C4)C[C@H]5C[C@H]
    5c6ccccc6; Cc1nc2CCN(C[CH]3C[CH]3c4ccccc
    4)Cc2c(c5cc(F)c6OCCCc6c5C)c1[CH](OC(C)(C
    )C)C(O)=O; Cc1c(cc(c2c1CCCO2)F)c3c4c(nc(
    c3C(C(=O)O)OC(C)(C)C)C)CCN(C4)CC5CC5c6cc
    ccc6
    26152
    KJK
    CHEMBL4463697
    DB16338    		 5 C19 H28 B N3 O5 InChI=1S/C19H28BN3O5/c21-
    8-9-22-14-6-4-12(5-7-14)1
    0-17(24)23-16-11-13-2-1-3
    -15(19(25)26)18(13)28-20(
    16)27/h1-3,12,14,16,22,27
    H,4-11,21H2,(H,23,24)(H,2
    5,26)/t12-,14-,16-/m0/s1;
    PFZUWUXKQPRWAL-NOLJZWGESA-N    		 B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CC
    C(CC3)NCCN)O; NCCN[CH]1CC[CH](CC1)CC(=O)
    N[CH]2Cc3cccc(C(O)=O)c3OB2O; B1(C(Cc2ccc
    c(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O; N
    CCN[C@@H]1CC[C@H](CC1)CC(=O)N[C@H]2Cc3cc
    cc(C(O)=O)c3OB2O    		 (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
    26153
    KJL
    CHEMBL241106
    ZINC000049946927    		 16 C42 H62 N2 O7 S InChI=1S/C42H62N2O7S/c1-2
    5(2)20-37(50-42(48)43-11)
    40-44-34(24-52-40)39-30(7
    )15-13-14-29(6)38(49-12)3
    3(10)35(45)19-17-26(3)21-
    28(5)22-32(9)36(46)23-27(
    4)16-18-31(8)41(47)51-39/
    h13-15,17-19,21-25,30,32-
    33,35-39,45-46H,16,20H2,1
    -12H3,(H,43,48)/b15-13+,1
    9-17+,26-21-,27-23+,28-22
    -,29-14+,31-18+/t30-,32-,
    33-,35+,36+,37-,38+,39-/m
    0/s1;
    CUYVVUGLFUIZAZ-YYRKZZGWSA-N    		 CNC(=O)O[C@@H](CC(C)C)c1scc(n1)[C@H]2OC(
    =O)/C(=C/C/C(=C/[C@@H](O)[C@@H](C)\C=C(C
    )/C=C(C)\C=C\[C@@H](O)[C@H](C)[C@H](OC)\
    C(=C\C=C\[C@@H]2C)C)C)C; CNC(=O)O[CH](CC
    (C)C)c1scc(n1)[CH]2OC(=O)C(=CCC(=C[CH](O
    )[CH](C)C=C(C)C=C(C)C=C[CH](O)[CH](C)[CH
    ](OC)C(=CC=C[CH]2C)C)C)C; C[C@H]1/C=C/C=
    C(/[C@H]([C@H]([C@@H](/C=C/C(=C\C(=C/[C@
    @H]([C@@H](/C=C(/C/C=C(/C(=O)O[C@@H]1c2c
    sc(n2)[C@H](CC(C)C)OC(=O)NC)\C)\C)O)C)\C
    )/C)O)C)OC)\C; O=C(OC(CC(C)C)c1nc(cs1)C1
    OC(=O)C(C)=CCC(C)=CC(O)C(C)C=C(C)C=C(C)C
    =CC(O)C(C)C(OC)C(C)=CC=CC1C)NC; CC1C=CC=
    C(C(C(C(C=CC(=CC(=CC(C(C=C(CC=C(C(=O)OC1
    c2csc(n2)C(CC(C)C)OC(=O)NC)C)C)O)C)C)C)O
    )C)OC)C    		 Archazolid A;
    (1S)-1-{4-[(2S,3S,4E,6E,8S,9S,10R,11E,13Z,15Z,17S,18S,19E,22E)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl methylcarbamate
    26154
    KJM
    CHEMBL4560149    		 1 C11 H13 Cl N2 InChI=1S/C11H13ClN2/c12-9
    -4-1-3-8(7-9)11(10(13)14)
    5-2-6-11/h1,3-4,7H,2,5-6H
    2,(H3,13,14);
    XNPVOSOTFKAKIZ-UHFFFAOYSA-N    		 [H]/N=C(\C1(CCC1)c2cccc(c2)Cl)/N; NC(=N)
    C1(CCC1)c2cccc(Cl)c2; N\C(=N)C1(CCC1)c2c
    c(ccc2)Cl; c1cc(cc(c1)Cl)C2(CCC2)C(=N)N    		 1-(3-chlorophenyl)cyclobutane-1-carboximidamide
    26155
    KJN    		 3 C12 H19 N2 O InChI=1S/C12H18N2O/c1-14(
    2)12(15)11(13)9-8-10-6-4-
    3-5-7-10/h3-7,11H,8-9,13H
    2,1-2H3/p+1/t11-/m1/s1;
    QEESVUFHIWOBTA-LLVKDONJSA-O    		 CN(C)C(=O)C(CCc1ccccc1)[NH3+]; CN(C)C(=O
    )[CH]([NH3+])CCc1ccccc1; CN(C)C(=O)[C@@H
    ](CCc1ccccc1)[NH3+]; CN(C)C(=O)[C@H]([NH
    3+])CCc1ccccc1    		 [(2~{R})-1-(dimethylamino)-1-oxidanylidene-4-phenyl-butan-2-yl]azanium
    26156
    KJO    		 1 C14 H12 N2 O InChI=1S/C14H12N2O/c1-11(
    12-6-5-9-15-10-12)14(17)1
    6-13-7-3-2-4-8-13/h2-10H,
    1H2,(H,16,17);
    SAMABBIQJZLRPK-UHFFFAOYSA-N    		 O=C(Nc1ccccc1)C(=C)c1cccnc1; C=C(C(=O)Nc
    1ccccc1)c2cccnc2; C=C(c1cccnc1)C(=O)Nc2c
    cccc2    		 N-phenyl-2-(pyridin-3-yl)prop-2-enamide
    26157
    KJP
    CHEMBL4469869    		 4 C39 H39 Cl2 N5 O4 InChI=1S/C39H39Cl2N5O4/c1
    -20-15-26(16-21(2)35(20)4
    1)50-14-8-9-27-28-11-12-3
    0(40)34(33-23(4)42-44(7)2
    4(33)5)36(28)46-22(3)18-4
    5(38(47)37(27)46)32-19-43
    (6)31-13-10-25(39(48)49)1
    7-29(31)32/h10-13,15-17,1
    9,22H,8-9,14,18H2,1-7H3,(
    H,48,49)/t22-/m1/s1;
    BSAYHBZFNXDOIJ-JOCHJYFZSA-N    		 C[C@@H]1CN(C(=O)c2n1c3c(ccc(Cl)c3c4c(C)n
    n(C)c4C)c2CCCOc5cc(C)c(Cl)c(C)c5)c6cn(C)
    c7ccc(cc67)C(O)=O; Cc1cc(cc(c1Cl)C)OCCCc
    2c3ccc(c(c3n4c2C(=O)N(CC4C)c5cn(c6c5cc(c
    c6)C(=O)O)C)c7c(nn(c7C)C)C)Cl; Cc1cc(cc(
    c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(C[C@H]
    4C)c5cn(c6c5cc(cc6)C(=O)O)C)c7c(nn(c7C)C
    )C)Cl; C(Cc3c4n(c2c(c1c(n(C)nc1C)C)c(Cl)
    ccc23)C(C)CN(C4=O)c5cn(C)c6c5cc(cc6)C(O)
    =O)COc7cc(c(c(c7)C)Cl)C; C[CH]1CN(C(=O)c
    2n1c3c(ccc(Cl)c3c4c(C)nn(C)c4C)c2CCCOc5c
    c(C)c(Cl)c(C)c5)c6cn(C)c7ccc(cc67)C(O)=O    		 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid
    26158
    KJQ
    CHEMBL1172781
    ZINC000013646297    		 1 C26 H21 N3 O2 InChI=1S/C26H21N3O2/c30-1
    6-21(18-10-4-1-5-11-18)29
    -25-23-22(19-12-6-2-7-13-
    19)24(20-14-8-3-9-15-20)3
    1-26(23)28-17-27-25/h1-15
    ,17,21,30H,16H2,(H,27,28,
    29)/t21-/m1/s1;
    CCGBAJCQZPJWCS-OAQYLSRUSA-N    		 c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c
    5ccccc5; OC[CH](Nc1ncnc2oc(c3ccccc3)c(c4
    ccccc4)c12)c5ccccc5; c1ccc(cc1)c2c3c(ncn
    c3oc2c4ccccc4)N[C@H](CO)c5ccccc5; OC[C@@
    H](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5
    ccccc5; n1c(c2c(nc1)oc(c2c3ccccc3)c4cccc
    c4)NC(c5ccccc5)CO    		 (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol
    26159
    KJR
    CHEMBL2347965
    ZINC000095604151    		 1 C28 H24 N4 O3 InChI=1S/C28H24N4O3/c1-18
    (34)31-22-14-8-13-21(15-2
    2)24-25-27(32-23(16-33)19
    -9-4-2-5-10-19)29-17-30-2
    8(25)35-26(24)20-11-6-3-7
    -12-20/h2-15,17,23,33H,16
    H2,1H3,(H,31,34)(H,29,30,
    32)/t23-/m1/s1;
    QTVUEQZXBRDKNW-HSZRJFAPSA-N    		 CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)
    N[C@H](CO)c5ccccc5; CC(=O)Nc1cccc(c1)c2c
    3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5; CC(=
    O)Nc1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4cccc
    c4)c23)c5ccccc5; CC(=O)Nc1cccc(c1)c2c(oc
    3ncnc(N[C@H](CO)c4ccccc4)c23)c5ccccc5; O
    =C(Nc5cccc(c1c3c(ncnc3oc1c2ccccc2)NC(c4c
    cccc4)CO)c5)C    		 N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]acetamide
    26160
    KJS
    CHEMBL3963965
    ZINC000498035579    		 4 C29 H36 N4 O3 InChI=1S/C29H36N4O3/c1-4-
    17-35-25-9-5-23(6-10-25)7
    -12-28-30-26-20-24(29-21(
    2)31-36-22(29)3)8-11-27(2
    6)33(28)14-13-32-15-18-34
    -19-16-32/h5-6,8-11,20H,4
    ,7,12-19H2,1-3H3;
    CGWBJJZOKGZCSJ-UHFFFAOYSA-N    		 c1c(ccc(c1)CCc4n(c2c(cc(cc2)c3c(noc3C)C)
    n4)CCN5CCOCC5)OCCC; CCCOc1ccc(cc1)CCc2nc
    3cc(ccc3n2CCN4CCOCC4)c5c(noc5C)C; CCCOc1
    ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc
    5C)cc1    		 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1H-benzimidazole
    26161
    KJT    		 1 C44 H63 N4 O6 S InChI=1S/C44H63N4O6S/c1-3
    -47(4-2)40-18-16-38-29-42
    (43(49)30-39(38)27-40)44(
    50)45-20-23-53-25-26-54-2
    4-22-48(55(51,52)41-19-17
    -36-14-8-9-15-37(36)28-41
    )33-35-13-10-21-46(32-35)
    31-34-11-6-5-7-12-34/h5-9
    ,11-12,14-15,17,19,28,35,
    38-39,42,44-45,50H,3-4,10
    ,13,16,18,20-27,29-33H2,1
    -2H3/q+1/t35-,38?,39?,42?
    ,44?/m1/s1;
    NSZMSICZTXQEMY-KGDAMGMLSA-N    		 CC[N+](=C1CCC2CC(C(=O)CC2C1)C(NCCOCCOCCN
    (CC3CCCN(C3)Cc4ccccc4)S(=O)(=O)c5ccc6ccc
    cc6c5)O)CC; CC[N+](=C1CCC2CC(C(=O)CC2C1)
    C(NCCOCCOCCN(C[C@@H]3CCCN(C3)Cc4ccccc4)S
    (=O)(=O)c5ccc6ccccc6c5)O)CC; CC[N+](CC)=
    C1CCC2CC(C(O)NCCOCCOCCN(C[CH]3CCCN(C3)Cc
    4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)C(=O)C
    C2C1; CC[N+](CC)=C1CCC2CC(C(O)NCCOCCOCCN
    (C[C@@H]3CCCN(C3)Cc4ccccc4)[S](=O)(=O)c5
    ccc6ccccc6c5)C(=O)CC2C1    		 diethyl-[6-[[2-[2-[2-[naphthalen-2-ylsulfonyl-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]amino]ethoxy]ethoxy]ethylamino]-oxidanyl-methyl]-7-oxidanylidene-1,3,4,4~{a},5,6,8,8~{a}-octahydronaphthalen-2-ylidene]azanium
    26162
    KJU
    ZINC000003764782    		 1 C8 H6 Cl N O2 InChI=1S/C8H6ClNO2/c9-5-1
    -2-7-6(3-5)10-8(11)4-12-7
    /h1-3H,4H2,(H,10,11);
    OBPIPKQQNRACHV-UHFFFAOYSA-N    		 Clc2ccc1OCC(=O)Nc1c2; Clc1ccc2OCC(=O)Nc2
    c1; c1cc2c(cc1Cl)NC(=O)CO2    		 6-chloro-2H-1,4-benzoxazin-3(4H)-one
    26163
    KJV
    CHEMBL2347960
    ZINC000095602148    		 1 C32 H33 N5 O3 InChI=1S/C32H33N5O3/c1-37
    (2)18-10-17-27(39)35-25-1
    6-9-15-24(19-25)28-29-31(
    36-26(20-38)22-11-5-3-6-1
    2-22)33-21-34-32(29)40-30
    (28)23-13-7-4-8-14-23/h3-
    9,11-16,19,21,26,38H,10,1
    7-18,20H2,1-2H3,(H,35,39)
    (H,33,34,36)/t26-/m1/s1;
    KPTUKIAZZFDEOC-AREMUKBSSA-N    		 CN(C)CCCC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c4
    ccccc4)N[C@H](CO)c5ccccc5; CN(C)CCCC(=O)
    Nc1cccc(c1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)
    c5ccccc5; CN(C)CCCC(=O)Nc1cccc(c1)c2c(oc
    3ncnc(N[CH](CO)c4ccccc4)c23)c5ccccc5; CN
    (C)CCCC(=O)Nc1cccc(c1)c2c(oc3ncnc(N[C@H]
    (CO)c4ccccc4)c23)c5ccccc5; O=C(Nc5cccc(c
    1c3c(ncnc3oc1c2ccccc2)NC(c4ccccc4)CO)c5)
    CCCN(C)C    		 4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide
    26164
    KJW
    ZINC000001715388    		 0 C6 H13 N O3 InChI=1S/C6H13NO3/c1-3(2)
    5(8)4(7)6(9)10/h3-5,8H,7H
    2,1-2H3,(H,9,10)/t4-,5+/m
    1/s1;
    ZAYJDMWJYCTABM-UHNVWZDZSA-N    		 CC(C)[CH](O)[CH](N)C(O)=O; CC(C)[C@@H]([
    C@H](C(=O)O)N)O; CC(C)C(C(C(=O)O)N)O; CC
    (C)[C@H](O)[C@@H](N)C(O)=O    		 (d)3-hydroxy-Leucine
    26165
    KJX
    CHEMBL4788348
    ZINC000006036327    		 1 C27 H46 O3 InChI=1S/C27H46O3/c1-17(7
    -6-12-25(2,3)30)20-8-9-21
    -24-22(11-14-27(20,21)5)2
    6(4)13-10-19(28)15-18(26)
    16-23(24)29/h16-17,19-24,
    28-30H,6-15H2,1-5H3/t17-,
    19+,20-,21+,22+,23-,24+,2
    6+,27-/m1/s1;
    BQMSKLCEWBSPPY-IKVTXIKFSA-N    		 CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2C(C=C4C3(C
    CC(C4)O)C)O)C; C[CH](CCCC(C)(C)O)[CH]1CC
    [CH]2[CH]3[CH](O)C=C4C[CH](O)CC[C]4(C)[C
    H]3CC[C]12C; CC(C)(O)CCCC(C)C1CCC2C3C(CC
    C12C)C1(C)CCC(O)CC1=CC3O; C[C@H](CCCC(C)
    (C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]
    2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C;
    C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3
    [C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC
    [C@]12C    		 (2S,4aS,4bS,7R,8S,8aS,9R,10aR)-7-[(2R,3R)-7-hydroxy-3,7-dimethyloctan-2-yl]-4a,7,8-trimethyltetradecahydrophenanthrene-2,9-diol
    26166
    KJY
    CHEMBL448641
    ZINC000013484856    		 2 C9 H10 O3 InChI=1S/C9H10O3/c1-5-3-8
    (11)6(2)9(12)7(5)4-10/h3-
    4,11-12H,1-2H3;
    XOAAGSCMGLMPKG-UHFFFAOYSA-N    		 Cc1cc(c(c(c1C=O)O)C)O; Cc1cc(c(c(O)c1C=O
    )C)O; Cc1cc(O)c(C)c(O)c1C=O    		 2,4-dihydroxy-3,6-dimethylbenzaldehyde
    26167
    KJZ
    CHEMBL1084868
    ZINC000049045725    		 4 C23 H20 Cl N3 O4 InChI=1S/C23H20ClN3O4/c24
    -19-10-3-4-11-20(19)26-21
    (28)12-13-22(29)27(15-23(
    30)31)25-14-17-8-5-7-16-6
    -1-2-9-18(16)17/h1-11,14H
    ,12-13,15H2,(H,26,28)(H,3
    0,31)/b25-14+;
    HHHUDHYQFQBYIZ-AFUMVMLFSA-N    		 OC(=O)CN(\N=C\c1cccc2ccccc12)C(=O)CCC(=O
    )Nc3ccccc3Cl; Clc3ccccc3NC(=O)CCC(=O)N(/
    N=C/c2c1ccccc1ccc2)CC(=O)O; c1ccc2c(c1)c
    ccc2/C=N/N(CC(=O)O)C(=O)CCC(=O)Nc3ccccc3
    Cl; OC(=O)CN(N=Cc1cccc2ccccc12)C(=O)CCC(
    =O)Nc3ccccc3Cl; c1ccc2c(c1)cccc2C=NN(CC(
    =O)O)C(=O)CCC(=O)Nc3ccccc3Cl    		 [(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazino]acetic acid
    26168
    KK0
    ZINC000057937578    		 3 C10 H10 Cl N O InChI=1S/C10H10ClNO/c11-8
    -3-1-7(2-4-8)9-5-6-10(13)
    12-9/h1-4,9H,5-6H2,(H,12,
    13)/t9-/m0/s1;
    BSYBLMDNOUEPRW-VIFPVBQESA-N    		 Clc1ccc(cc1)[C@@H]2CCC(=O)N2; c1cc(ccc1[
    C@@H]2CCC(=O)N2)Cl; Clc1ccc(cc1)[CH]2CCC
    (=O)N2; c1cc(ccc1C2CCC(=O)N2)Cl    		 (5~{S})-5-(4-chlorophenyl)pyrrolidin-2-one
    26169
    KK1
    ZINC000098209079    		 18 C19 H28 N4 O InChI=1S/C19H28N4O/c1-3-4
    -5-6-7-8-13-21-18-14-17(2
    2-19(20)23-18)15-9-11-16(
    24-2)12-10-15/h9-12,14H,3
    -8,13H2,1-2H3,(H3,20,21,2
    2,23);
    HPTZTRACBOHBMX-UHFFFAOYSA-N    		 CCCCCCCCNc1cc(nc(N)n1)c2ccc(OC)cc2; n2c(
    c1ccc(OC)cc1)cc(nc2N)NCCCCCCCC; CCCCCCCC
    Nc1cc(nc(n1)N)c2ccc(cc2)OC    		 6-(4-methoxyphenyl)-N~4~-octylpyrimidine-2,4-diamine
    26170
    KK2
    ZINC000098209080    		 20 C15 H15 F3 N4 O InChI=1S/C15H15F3N4O/c16-
    15(17,18)11-3-1-10(2-4-11
    )12-9-13(21-14(19)20-12)2
    2-5-7-23-8-6-22/h1-4,9H,5
    -8H2,(H2,19,20,21);
    XZLXJMNYYMKDDT-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(cc1)c3nc(nc(N2CCOCC2)c3)N;
    c1cc(ccc1c2cc(nc(n2)N)N3CCOCC3)C(F)(F)F
    ; Nc1nc(cc(n1)c2ccc(cc2)C(F)(F)F)N3CCOCC
    3    		 4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
    26171
    KK3
    ZINC000098209081    		 20 C17 H19 F3 N4 InChI=1S/C17H19F3N4/c1-11
    -6-8-24(9-7-11)15-10-14(2
    2-16(21)23-15)12-2-4-13(5
    -3-12)17(18,19)20/h2-5,10
    -11H,6-9H2,1H3,(H2,21,22,
    23);
    YZEUYKXNCFTYAI-UHFFFAOYSA-N    		 CC1CCN(CC1)c2cc(nc(n2)N)c3ccc(cc3)C(F)(F
    )F; CC1CCN(CC1)c2cc(nc(N)n2)c3ccc(cc3)C(
    F)(F)F; FC(F)(F)c1ccc(cc1)c2nc(nc(c2)N3C
    CC(CC3)C)N    		 4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
    26172
    KK4
    CHEMBL4278109    		 1 C30 H28 N4 O3 InChI=1S/C30H28N4O3/c1-4-
    8-26-31-28-18(2)9-7-11-24
    (28)34(26)16-20-13-14-22-
    21(15-20)17-36-25-12-6-5-
    10-23(25)27(22)19(3)29-32
    -30(35)37-33-29/h5-7,9-15
    H,4,8,16-17H2,1-3H3,(H,32
    ,33,35)/b27-19+;
    KWALRLFFHWLMRU-ZXVVBBHZSA-N    		 O=C1ON=C(N1)\C(=C2/c4c(COc3c2cccc3)cc(cc
    4)Cn5c(CCC)nc6c5cccc6C)C; CCCc1nc2c(cccc
    2n1Cc3ccc4c(c3)COc5ccccc5C4=C(C)C6=NOC(=
    O)N6)C; CCCc1nc2c(cccc2n1Cc3ccc\4c(c3)CO
    c5ccccc5/C4=C(\C)/C6=NOC(=O)N6)C; CCCc1n
    c2c(C)cccc2n1Cc3ccc4c(COc5ccccc5C4=C(C)C
    6=NOC(=O)N6)c3; CCCc1nc2c(C)cccc2n1Cc3cc
    c4c(COc5ccccc5/C4=C(C)/C6=NOC(=O)N6)c3    		 3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one
    26173
    KK5    		 1 O39 P W11 Zn InChI=1S/O4P.35O.11W.Zn/c
    1-5(2,3)4;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;
    BVCBSAVAGUJLPX-UHFFFAOYSA-N    		 O=[W]1234O[Zn]56O[W]78(=O)(O1)O2P91=O2%1
    0=[W]%11%12(=O[W]22%13(=O)O[W]%10(=O)(O7
    )(O%11)O[W]7%10(=O)(O8)O98[W]9(=O)(O5)(O
    7)O[W]57(=O)(O6)O11[W](=O)(O3)(O5)(O%12)
    O[W]1(=O)(O7)(O2)O[W]8(=O)(O9)(O%13)O%10
    )(=O)O4; O=[W]123O[Zn]45O[W]67(=O)(O[P-]
    89[O]%10%11[W]%12%13(=O)O[W]%14%15%16(=O
    )O[W]%17%18(=O)(O4)O[W]%19%20(=O)(O5)O[W
    ]%21(=O)(O%12)(O%14)O[W](=O)(O6)(O%19)(O
    [W]%10(=O)(O%13)(O7)O[W+]%11(=O)(=O)(O1)
    O[W](=O)(O2)(O%17)(O%15)[O]8%16%18)[O]9%
    20%21)O3; O=[W]1234O[Zn]56O[W]78(=O)(O1)
    O2[P@@]91=O2%10=[W]%11%12(=O[W]22%13(=O)
    O[W]%10(=O)(O7)(O%11)O[W]7%10(=O)(O8)O98
    [W]9(=O)(O5)(O7)O[W]57(=O)(O6)O11[W](=O)
    (O3)(O5)(O%12)O[W]1(=O)(O7)(O2)O[W]8(=O)
    (O9)(O%13)O%10)(=O)O4; O=[W]123O[Zn]45O[
    W]67(=O)(O[P@-]89[O]%10%11[W]%12%13(=O)O
    [W]%14%15%16(=O)O[W]%17%18(=O)(O4)O[W]%1
    9%20(=O)(O5)O[W]%21(=O)(O%12)(O%14)O[W](
    =O)(O6)(O%19)(O[W]%10(=O)(O%13)(O7)O[W+]
    %11(=O)(=O)(O1)O[W](=O)(O2)(O%17)(O%15)[
    O]8%16%18)[O]9%20%21)O3    		 Zn-substituted alpha-Keggin
    26174
    KK6
    CHEMBL5206668    		 1 C31 H29 F N6 O3 InChI=1S/C31H29FN6O3/c1-4
    0-28-14-24-26(15-29(28)41
    -2)34-19-35-30(24)36-11-9
    -20(10-12-36)17-37-18-21-
    5-3-4-6-27(21)38(31(37)39
    )23-7-8-25(32)22(13-23)16
    -33/h3-8,13-15,19-20H,9-1
    2,17-18H2,1-2H3;
    STWRRCLLHUNQOS-UHFFFAOYSA-N    		 COc1cc2c(cc1OC)ncnc2N3CCC(CC3)CN4Cc5cccc
    c5N(C4=O)c6ccc(c(c6)C#N)F; COc1cc2ncnc(N
    3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6
    )C#N)c2cc1OC    		 5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4H-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile
    26175
    KK7
    ZINC000031125080    		 2 C15 H13 N5 O InChI=1S/C15H13N5O/c1-20-
    10-17-19-14(20)11-5-4-6-1
    2(9-11)18-15(21)13-7-2-3-
    8-16-13/h2-10H,1H3,(H,18,
    21);
    KMUXXLWWJGMJFW-UHFFFAOYSA-N    		 Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3; Cn1cnn
    c1c2cccc(NC(=O)c3ccccn3)c2; c3nc(C(Nc2cc
    (c1n(cnn1)C)ccc2)=O)ccc3    		 N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
    26176
    KK8    		 2 C22 H18 N6 O InChI=1S/C22H18N6O/c29-22
    (20-12-15(8-10-24-20)17-4
    -2-9-23-13-17)26-18-5-1-3
    -16(11-18)21-27-25-14-28(
    21)19-6-7-19/h1-5,8-14,19
    H,6-7H2,(H,26,29);
    SZZKJPNBENKCOL-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2cc(ccn2)c3cccnc3)c4nn
    cn4C5CC5; O=C(Nc1cccc(c1)c2nncn2C3CC3)c4
    cc(ccn4)c5cccnc5; N(c3cc(c1nncn1C2CC2)cc
    c3)C(c4nccc(c4)c5cnccc5)=O    		 N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide
    26177
    KK9    		 4 C16 H16 Cl N O2 InChI=1S/C16H16ClNO2/c1-3
    -16(19)18-13-7-4-11(2)15(
    10-13)20-14-8-5-12(17)6-9
    -14/h4-10H,3H2,1-2H3,(H,1
    8,19);
    BKDZWIAMJCUKRZ-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(c(c1)Oc2ccc(cc2)Cl)C; CCC(
    =O)Nc1ccc(C)c(Oc2ccc(Cl)cc2)c1    		 N-[3-(4-chloranylphenoxy)-4-methyl-phenyl]propanamide
    26178
    KKA
    ZINC000098209082    		 1 C10 H18 N2 O5 S InChI=1S/C10H18N2O5S/c11-
    6(9(14)15)2-1-3-8(13)12-7
    (4-5-18)10(16)17/h6-7,18H
    ,1-5,11H2,(H,12,13)(H,14,
    15)(H,16,17)/t6-,7-/m0/s1;
    SDIJIFRHLPSENI-BQBZGAKWSA-N    		 N[C@@H](CCCC(=O)N[C@@H](CCS)C(O)=O)C(O)=
    O; C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CCS)
    C(=O)O; C(CC(C(=O)O)N)CC(=O)NC(CCS)C(=O)
    O; O=C(NC(C(=O)O)CCS)CCCC(C(=O)O)N; N[CH
    ](CCCC(=O)N[CH](CCS)C(O)=O)C(O)=O    		 (2S)-2-azanyl-6-oxidanylidene-6-[[(2S)-1-oxidanyl-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]hexanoic acid
    26179
    KKB
    CHEMBL230158
    DB12390
    ZINC000028704627    		 4 C21 H23 F3 O5 S InChI=1S/C21H23F3O5S/c1-3
    -27-17(11-28-16-6-4-15(5-
    7-16)21(22,23)24)13-30-18
    -8-9-19(14(2)10-18)29-12-
    20(25)26/h4-10,17H,3,11-1
    3H2,1-2H3,(H,25,26)/t17-/
    m1/s1;
    JWHYSEDOYMYMNM-QGZVFWFLSA-N    		 CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc2ccc(c(
    c2)C)OCC(=O)O; CCOC(COc1ccc(cc1)C(F)(F)F
    )CSc2ccc(c(c2)C)OCC(=O)O; CCO[CH](COc1cc
    c(cc1)C(F)(F)F)CSc2ccc(OCC(O)=O)c(C)c2;
    CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc2ccc(OC
    C(O)=O)c(C)c2    		 Seladelpar
    26180
    KKC    		 1 C37 H25 F4 Ir N5 O2 InChI=1S/C15H13N3O2.2C11H
    6F2N.Ir/c19-14-6-7-15(20)
    18(14)10-11-4-5-13(17-9-1
    1)12-3-1-2-8-16-12;2*12-8
    -4-5-9(10(13)7-8)11-3-1-2
    -6-14-11;/h1-5,8-9H,6-7,1
    0H2;2*1-4,6-7H;/q;;;+3;
    QUFXSILAYVLQGU-UHFFFAOYSA-N    		 c1c(cc2c(c1F)C3=CC=CC=[N]3[Ir+3]245(c6cc
    (cc(c6C7=CC=CC=[N]47)F)F)[N]8=C(C=CC=C8)
    C9=[N]5C=C(C=C9)CN1C(=O)CCC1=O)F; Fc1cc(
    F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4
    ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7    		 delta-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(III)
    26181
    KKD
    CHEMBL1162494
    ZINC000002446417    		 0 C6 H9 N O5 InChI=1S/C6H9NO5/c1-3(8)7
    -4(6(11)12)2-5(9)10/h4H,2
    H2,1H3,(H,7,8)(H,9,10)(H,
    11,12)/t4-/m0/s1;
    OTCCIMWXFLJLIA-BYPYZUCNSA-N    		 CC(=O)N[CH](CC(O)=O)C(O)=O; CC(=O)N[C@@H
    ](CC(O)=O)C(O)=O; N(C(C)=O)C(C(=O)O)CC(=
    O)O; CC(=O)N[C@@H](CC(=O)O)C(=O)O; CC(=O
    )NC(CC(=O)O)C(=O)O    		 N-acetyl-L-aspartic acid
    26182
    KKE    		 1 C14 H14 B N2 O3 S InChI=1S/C14H14BN2O3S/c18
    -15(19)13-8-12(7-6-10(13)
    9-20-15)17-14(21)16-11-4-
    2-1-3-5-11/h1-8,18-19H,9H
    2,(H2,16,17,21)/q+1;
    VRVPPCOJDHKCRT-UHFFFAOYSA-N    		 [B+]1(c2cc(ccc2CO1)NC(=S)Nc3ccccc3)(O)O;
    O[B+]1(O)OCc2ccc(NC(=S)Nc3ccccc3)cc12    		 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea
    26183
    KKF
    ZINC000616573530    		 1 C23 H21 Cl3 N2 O3 InChI=1S/C23H21Cl3N2O3/c2
    4-18-5-1-16(2-6-18)4-8-21
    (29)27-11-9-23(10-12-27)1
    5-28(22(30)31-23)14-17-3-
    7-19(25)20(26)13-17/h1-8,
    13H,9-12,14-15H2/b8-4+;
    RDDLWMWIRXGSJM-XBXARRHUSA-N    		 Clc1ccc(cc1)/C=C/C(=O)N1CCC2(CC1)CN(Cc1c
    cc(Cl)c(Cl)c1)C(=O)O2; Clc1ccc(cc1)C=CC(
    =O)N2CCC3(CC2)CN(Cc4ccc(Cl)c(Cl)c4)C(=O)
    O3; Clc1ccc(cc1)\C=C\C(=O)N2CCC3(CC2)CN(
    Cc4ccc(Cl)c(Cl)c4)C(=O)O3; c1cc(ccc1C=CC
    (=O)N2CCC3(CC2)CN(C(=O)O3)Cc4ccc(c(c4)Cl
    )Cl)Cl; c1cc(ccc1/C=C/C(=O)N2CCC3(CC2)CN
    (C(=O)O3)Cc4ccc(c(c4)Cl)Cl)Cl    		 8-[(2E)-3-(4-chlorophenyl)prop-2-enoyl]-3-[(3,4-dichlorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
    26184
    KKG
    CHEMBL1471153
    ZINC000000141049    		 2 C10 H8 N2 O3 InChI=1S/C10H8N2O3/c13-9(
    14)5-12-6-11-8-4-2-1-3-7(
    8)10(12)15/h1-4,6H,5H2,(H
    ,13,14);
    BBBICQPTZBHLBM-UHFFFAOYSA-N    		 OC(=O)CN1C=Nc2ccccc2C1=O; c1ccc2c(c1)C(=
    O)N(C=N2)CC(=O)O; C(CN1C=Nc2c(C1=O)cccc2
    )(O)=O    		 (4-oxoquinazolin-3(4H)-yl)acetic acid
    26185
    KKH    		 1 C14 H14 B N2 O4 InChI=1S/C14H14BN2O4/c18-
    14(16-11-4-2-1-3-5-11)17-
    12-7-6-10-9-21-15(19,20)1
    3(10)8-12/h1-8,19-20H,9H2
    ,(H2,16,17,18);
    OKIGMHNAUDFPPL-UHFFFAOYSA-N    		 B1(c2cc(ccc2CO1)NC(=O)Nc3ccccc3)(O)O; O[
    B]1(O)OCc2ccc(NC(=O)Nc3ccccc3)cc12    		 1-[1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-6-yl]-3-phenyl-urea
    26186
    KKI
    CHEMBL5208116    		 3 C21 H23 N5 O InChI=1S/C21H23N5O/c22-14
    -17-7-4-8-23-20(17)25-9-1
    1-26(12-10-25)21(27)19-13
    -18(15-24-19)16-5-2-1-3-6
    -16/h1-8,18-19,24H,9-13,1
    5H2/t18-,19-/m1/s1;
    ZOCRTPMGIHWFKT-RTBURBONSA-N    		 O=C([CH]1C[CH](CN1)c2ccccc2)N3CCN(CC3)c4
    ncccc4C#N; c1ccc(cc1)[C@@H]2C[C@@H](NC2)
    C(=O)N3CCN(CC3)c4c(cccn4)C#N; O=C([C@H]1
    C[C@H](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#
    N; c1ccc(cc1)C2CC(NC2)C(=O)N3CCN(CC3)c4c
    (cccn4)C#N    		 2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
    26187
    KKJ
    ZINC000095921218    		 2 C15 H30 O3 InChI=1S/C15H30O3/c1-3-5-
    7-9-11-13(15(17)18)14(16)
    12-10-8-6-4-2/h13-14,16H,
    3-12H2,1-2H3,(H,17,18)/t1
    3-,14+/m0/s1;
    PYEZBVJKCMJWAK-UONOGXRCSA-N    		 CCCCCCC(C(CCCCCC)O)C(=O)O; O=C(O)C(CCCCC
    C)C(O)CCCCCC; CCCCCC[C@@H]([C@@H](CCCCCC
    )O)C(=O)O; CCCCCC[CH](O)[CH](CCCCCC)C(O)
    =O; CCCCCC[C@@H](O)[C@H](CCCCCC)C(O)=O    		 (2S,3R)-2-hexyl-3-hydroxynonanoic acid
    26188
    KKK
    CHEMBL75
    ZINC000000643138    		 6 C26 H28 Cl2 N4 O4 InChI=1S/C26H28Cl2N4O4/c1
    -19(33)31-10-12-32(13-11-
    31)21-3-5-22(6-4-21)34-15
    -23-16-35-26(36-23,17-30-
    9-8-29-18-30)24-7-2-20(27
    )14-25(24)28/h2-9,14,18,2
    3H,10-13,15-17H2,1H3/t23-
    ,26-/m0/s1;
    XMAYWYJOQHXEEK-OZXSUGGESA-N    		 CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn
    4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2; CC(=O)N1C
    CN(CC1)c2ccc(OC[CH]3CO[C](Cn4ccnc4)(O3)c
    5ccc(Cl)cc5Cl)cc2; CC(=O)N1CCN(CC1)c2ccc
    (cc2)OC[C@H]3CO[C@](O3)(Cn4ccnc4)c5ccc(c
    c5Cl)Cl; CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3C
    OC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl    		 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
    26189
    KKL    		 0 C17 H12 N4 O2 InChI=1S/C17H12N4O2/c1-2-
    11-3-5-13(6-4-11)16-20-21
    -17(23-16)19-15(22)12-7-9
    -14(18)10-8-12/h1,3-10H,1
    8H2,(H,19,21,22);
    FIEDYLNUYGEAJG-UHFFFAOYSA-N    		 c1cc(ccc1C(Nc3nnc(c2ccc(cc2)C#C)o3)=O)N;
    C#Cc1ccc(cc1)c2nnc(o2)NC(=O)c3ccc(cc3)N
    ; Nc1ccc(cc1)C(=O)Nc2oc(nn2)c3ccc(cc3)C#
    C    		 4-amino-N-[5-(4-ethynylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
    26190
    KKM
    CHEMBL4084664    		 2 C16 H16 N4 O3 InChI=1S/C16H16N4O3/c1-10
    (9-21)18-16(23)12-8-17-20
    -14(22)7-13(19-15(12)20)1
    1-5-3-2-4-6-11/h2-8,10,21
    -22H,9H2,1H3,(H,18,23)/t1
    0-/m0/s1;
    HXHYZXUIKFXLHE-JTQLQIEISA-N    		 C[C@@H](CO)NC(=O)c1cnn2c1nc(cc2O)c3ccccc
    3; CC(CO)NC(=O)c1cnn2c1nc(cc2O)c3ccccc3;
    C[CH](CO)NC(=O)c1cnn2c(O)cc(nc12)c3cccc
    c3; c1ccccc1c3cc(O)n2c(c(cn2)C(NC(CO)C)=
    O)n3; C[C@@H](CO)NC(=O)c1cnn2c(O)cc(nc12
    )c3ccccc3    		 7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
    26191
    KKN
    ZINC000004204274    		 3 C8 H6 O3 InChI=1S/C8H6O3/c1-5-6-2-
    3-10-4-7(6)11-8(5)9/h2-4H
    ,1H3;
    JUTMAMXOAOYKHT-UHFFFAOYSA-N    		 CC1=C2C=COC=C2OC1=O; O=C2OC1=COC=CC1=C2C 3-methyl-2H-furo[2,3-c]pyran-2-one;
    Karrikin KAR1
    26192
    KKO    		 4 C23 H22 Cl2 N4 O3 S InChI=1S/C23H22Cl2N4O3S/c
    1-32-21-6-7-26-13-17(21)2
    3(31)28-8-9-29(15-4-5-18(
    24)19(25)11-15)20(14-28)2
    2(30)27-12-16-3-2-10-33-1
    6/h2-7,10-11,13,20H,8-9,1
    2,14H2,1H3,(H,27,30)/t20-
    /m0/s1;
    XAKMNISRDIXWHA-FQEVSTJZSA-N    		 COc1ccncc1C(=O)N2CCN([C@@H](C2)C(=O)NCc3
    cccs3)c4ccc(c(c4)Cl)Cl; COc1ccncc1C(=O)N
    2CCN(C(C2)C(=O)NCc3cccs3)c4ccc(c(c4)Cl)C
    l; COc1ccncc1C(=O)N2CCN([CH](C2)C(=O)NCc
    3sccc3)c4ccc(Cl)c(Cl)c4; COc1ccncc1C(=O)
    N2CCN([C@@H](C2)C(=O)NCc3sccc3)c4ccc(Cl)
    c(Cl)c4    		 (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide
    26193
    KKP
    CHEMBL4085628    		 2 C14 H12 N4 O2 InChI=1S/C14H12N4O2/c1-15
    -14(20)10-8-16-18-12(19)7
    -11(17-13(10)18)9-5-3-2-4
    -6-9/h2-8,19H,1H3,(H,15,2
    0);
    RUSORFYZKCLNDR-UHFFFAOYSA-N    		 CNC(=O)c1cnn2c1nc(cc2O)c3ccccc3; c3c(c2c
    c(O)n1c(c(cn1)C(NC)=O)n2)cccc3; CNC(=O)c
    1cnn2c(O)cc(nc12)c3ccccc3    		 7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
    26194
    KKQ
    CHEMBL5189300    		 4 C25 H22 Br F N4 O InChI=1S/C25H22BrFN4O/c26
    -19-10-8-18(9-11-19)24-22
    (31-12-4-3-7-23(31)28-24)
    17-29-13-15-30(16-14-29)2
    5(32)20-5-1-2-6-21(20)27/
    h1-12H,13-17H2;
    NABAWQRCDXXOMF-UHFFFAOYSA-N    		 Fc1ccccc1C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5
    ccc(Br)cc5; c1ccc(c(c1)C(=O)N2CCN(CC2)Cc
    3c(nc4n3cccc4)c5ccc(cc5)Br)F    		 [4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
    26195
    KKR
    CHEMBL2316958
    ZINC000095593683    		 1 C30 H35 N7 O3 S InChI=1S/C30H35N7O3S/c1-2
    0(2)16-21(38)6-7-27(39)36
    -10-8-35(9-11-36)19-22-17
    -26-28(41-22)30(37-12-14-
    40-15-13-37)33-29(32-26)2
    3-4-3-5-25-24(23)18-31-34
    -25/h3-5,16-18H,6-15,19H2
    ,1-2H3,(H,31,34);
    DLNUPKDFXMWRFP-UHFFFAOYSA-N    		 CC(=CC(=O)CCC(=O)N1CCN(CC1)Cc2cc3c(s2)c(
    nc(n3)c4cccc5c4cn[nH]5)N6CCOCC6)C; CC(C)
    =CC(=O)CCC(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc
    3N4CCOCC4)c5cccc6[nH]ncc56; O=C(\C=C(/C)
    C)CCC(=O)N1CCN(CC1)Cc3sc2c(nc(nc2c3)c5cc
    cc4nncc45)N6CCOCC6    		 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4- dione;
    1-[4-[[2-(1H-indazol-4-yl)-4-morpholinthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione
    26196
    KKS    		 1 C23 H17 N5 O2 InChI=1S/C23H17N5O2/c29-2
    0-13-18(12-17-6-3-5-14-4-
    1-2-7-19(14)17)21(24-23(2
    0)30)15-8-10-16(11-9-15)2
    2-25-27-28-26-22/h1-11,13
    ,29H,12H2,(H,24,30)(H,25,
    26,27,28);
    PRYYFLRFRLBODL-UHFFFAOYSA-N    		 c5cc4cccc(CC=1C=C(O)C(NC=1c2ccc(cc2)c3nn
    nn3)=O)c4cc5; c1ccc2c(c1)cccc2CC3=C(NC(=
    O)C(=C3)O)c4ccc(cc4)c5[nH]nnn5; OC1=CC(=
    C(NC1=O)c2ccc(cc2)c3[nH]nnn3)Cc4cccc5ccc
    cc45    		 3-hydroxy-5-[(naphthalen-1-yl)methyl]-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one
    26197
    KKT
    ZINC000095921227    		 4 C16 H22 N4 O4 S InChI=1S/C16H22N4O4S/c1-3
    -4-10-25(23,24)19(2)13-14
    (17)20(16(22)18-15(13)21)
    11-12-8-6-5-7-9-12/h5-9H,
    3-4,10-11,17H2,1-2H3,(H,1
    8,21,22);
    ILRSJTONHWLJFH-UHFFFAOYSA-N    		 CCCCS(=O)(=O)N(C)C1=C(N(C(=O)NC1=O)Cc2cc
    ccc2)N; CCCC[S](=O)(=O)N(C)C1=C(N)N(Cc2c
    cccc2)C(=O)NC1=O; O=S(=O)(N(C1=C(N)N(C(=
    O)NC1=O)Cc2ccccc2)C)CCCC    		 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbutane-1-sulfonamide
    26198
    KKU
    CHEMBL5191295    		 8 C10 H17 N3 InChI=1S/C10H17N3/c1-8-6-
    9(4-3-5-12-2)13-10(11)7-8
    /h6-7,12H,3-5H2,1-2H3,(H2
    ,11,13);
    MOHLCKRYTZYOGZ-UHFFFAOYSA-N    		 CNCCCc1cc(C)cc(N)n1; Cc1cc(nc(c1)N)CCCNC
    ; Cc1cc(CCCNC)nc(N)c1    		 4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine
    26199
    KKV
    CHEMBL4760535    		 1 C18 H12 F N O4 InChI=1S/C18H12FNO4/c19-1
    3-7-5-11(6-8-13)16-14(9-1
    5(21)17(22)20-16)10-1-3-1
    2(4-2-10)18(23)24/h1-9,21
    H,(H,20,22)(H,23,24);
    ZTIFGKNOJZNMHX-UHFFFAOYSA-N    		 c1cc(ccc1C2=C(NC(=O)C(=C2)O)c3ccc(cc3)F)
    C(=O)O; OC(=O)c1ccc(cc1)C2=C(NC(=O)C(=C2
    )O)c3ccc(F)cc3; O=C2C(O)=CC(c1ccc(cc1)C(
    =O)O)=C(N2)c3ccc(cc3)F    		 4-[2-(4-fluorophenyl)-5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl]benzoic acid
    26200
    KKW
    CHEMBL5199411    		 3 C22 H23 Cl N4 O S InChI=1S/C22H23ClN4OS/c23
    -18-3-1-2-16(12-18)17-13-
    19(25-14-17)22(28)27-9-7-
    26(8-10-27)21-20-15(4-6-2
    4-21)5-11-29-20/h1-6,11-1
    2,17,19,25H,7-10,13-14H2/
    t17-,19-/m1/s1;
    YMNUWCFQVRYQGA-IEBWSBKVSA-N    		 Clc1cccc(c1)[CH]2CN[CH](C2)C(=O)N3CCN(CC
    3)c4nccc5ccsc45; Clc1cccc(c1)[C@H]2CN[C@
    H](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45; c1cc
    (cc(c1)Cl)[C@@H]2C[C@@H](NC2)C(=O)N3CCN(
    CC3)c4c5c(ccn4)ccs5; c1cc(cc(c1)Cl)C2CC(
    NC2)C(=O)N3CCN(CC3)c4c5c(ccn4)ccs5    		 [(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone
    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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