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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
    26401
    KRD
    CHEMBL4544243    		 4 C19 H18 Cl N5 O InChI=1S/C19H18ClN5O/c1-2
    -17-23-18(13-4-3-5-14(20)
    11-13)25-19(24-17)22-15-8
    -6-12(7-9-15)10-16(21)26/
    h3-9,11H,2,10H2,1H3,(H2,2
    1,26)(H,22,23,24,25);
    GVEYRZKCFLDNIU-UHFFFAOYSA-N    		 CCc1nc(nc(n1)Nc2ccc(cc2)CC(=O)N)c3cccc(c
    3)Cl; CCc1nc(Nc2ccc(CC(N)=O)cc2)nc(n1)c3
    cccc(Cl)c3; Clc1cccc(c1)c2nc(nc(n2)Nc3cc
    c(cc3)CC(N)=O)CC    		 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide
    26402
    KRE
    CHEMBL4784430    		 4 C23 H27 N5 O3 S InChI=1S/C23H27N5O3S/c1-3
    1-21-12-17(11-19(14-21)27
    -32(2,29)30)22-13-18(15-2
    6-23(22)24)16-3-5-20(6-4-
    16)28-9-7-25-8-10-28/h3-6
    ,11-15,25,27H,7-10H2,1-2H
    3,(H2,24,26);
    WTNLXMJMLHJDKF-UHFFFAOYSA-N    		 COc1cc(N[S](C)(=O)=O)cc(c1)c2cc(cnc2N)c3
    ccc(cc3)N4CCNCC4; COc1cc(cc(c1)NS(=O)(=O
    )C)c2cc(cnc2N)c3ccc(cc3)N4CCNCC4    		 ~{N}-[3-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-5-methoxy-phenyl]methanesulfonamide
    26403
    KRF
    CHEMBL5169569    		 1 C22 H29 F N4 O2 InChI=1S/C22H29FN4O2/c1-1
    4-6-7-19(23)18-13-20(25-2
    1(14)18)22(29)24-16-4-3-5
    -17(12-16)27-10-8-26(9-11
    -27)15(2)28/h6-7,13,16-17
    ,25H,3-5,8-12H2,1-2H3,(H,
    24,29)/t16-,17-/m1/s1;
    PGNLXEBQMQHFNK-IAGOWNOFSA-N    		 Cc1ccc(c2c1[nH]c(c2)C(=O)NC3CCCC(C3)N4CC
    N(CC4)C(=O)C)F; CC(=O)N1CCN(CC1)[CH]2CCC
    [CH](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3; CC
    (=O)N1CCN(CC1)[C@@H]2CCC[C@H](C2)NC(=O)c
    3[nH]c4c(C)ccc(F)c4c3; Cc1ccc(c2c1[nH]c(
    c2)C(=O)N[C@@H]3CCC[C@H](C3)N4CCN(CC4)C(
    =O)C)F; Fc1ccc(C)c2[NH]c(cc12)C(=O)NC1CC
    (CCC1)N1CCN(CC1)C(C)=O    		 N-[(1R,3R)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide
    26404
    KRG
    CHEMBL1828984
    ZINC000072117097    		 5 C14 H15 N O4 InChI=1S/C14H15NO4/c1-4-1
    8-12-6-10(5-11(7-12)14(16
    )17)13-8(2)15-19-9(13)3/h
    5-7H,4H2,1-3H3,(H,16,17);
    GAMMHRRBGXCHRX-UHFFFAOYSA-N    		 CCOc1cc(cc(c1)C(=O)O)c2c(noc2C)C; O=C(O)
    c1cc(cc(OCC)c1)c2c(onc2C)C; CCOc1cc(cc(c
    1)c2c(C)onc2C)C(O)=O    		 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid
    26405
    KRH
    CHEMBL2088120
    ZINC000084703921    		 2 C25 H26 N6 O2 InChI=1S/C25H26N6O2/c1-16
    (2)13-30-23-21(24(32)29(4
    )25(30)33)22(20-12-26-15-
    28(20)3)31(27-23)14-18-10
    -7-9-17-8-5-6-11-19(17)18
    /h5-12,15-16H,13-14H2,1-4
    H3;
    QJBUEINIMXZUED-UHFFFAOYSA-N    		 O=C3c2c(c1cncn1C)n(nc2N(C(=O)N3C)CC(C)C)
    Cc5c4ccccc4ccc5; CC(C)CN1C(=O)N(C)C(=O)c
    2c1nn(Cc3cccc4ccccc34)c2c5cncn5C; CC(C)C
    N1c2c(c(n(n2)Cc3cccc4c3cccc4)c5cncn5C)C(
    =O)N(C1=O)C    		 5-methyl-3-(1-methyl-1H-imidazol-5-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
    26406
    KRI
    DB04182
    ZINC000012504198    		 1 C9 H17 N O6 S InChI=1S/C9H17NO6S/c10-5(
    9(15)16)1-2-17-4-7(13)8(1
    4)6(12)3-11/h5,7-8,11,13-
    14H,1-4,10H2,(H,15,16)/t5
    -,7+,8-/m0/s1;
    QFXXRJSDEMCBPH-ARDNSNSESA-N    		 C(CSCC(C(C(=O)CO)O)O)C(C(=O)O)N; C(CSC[C
    @H]([C@H](C(=O)CO)O)O)[C@@H](C(=O)O)N; N
    [C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)CO)C(O
    )=O; O=C(C(O)C(O)CSCCC(N)C(=O)O)CO; N[CH
    ](CCSC[CH](O)[CH](O)C(=O)CO)C(O)=O    		 (S)-2-AMINO-4-[(2S,3R)-2,3,5-TRIHYDROXY-4-OXO-PENTYL]MERCAPTO-BUTYRIC ACID
    26407
    KRJ
    CHEMBL257154
    ZINC000029046735    		 1 C22 H25 N5 O InChI=1S/C22H25N5O/c23-13
    -18-14-25-21(26-18)22(28)
    27-20-7-6-17(15-8-10-24-1
    1-9-15)12-19(20)16-4-2-1-
    3-5-16/h4,6-7,12,14-15,24
    H,1-3,5,8-11H2,(H,25,26)(
    H,27,28);
    XPCQXAQALLRVJQ-UHFFFAOYSA-N    		 O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]c
    c(n4)C#N; c1cc(c(cc1C2CCNCC2)C3=CCCCC3)N
    C(=O)c4[nH]cc(n4)C#N    		 4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide
    26408
    KRK
    CHEMBL4869255    		 1 C14 H13 F N6 InChI=1S/C14H13FN6/c15-10
    -4-7-20(9-10)14-16-6-3-12
    (19-14)11-8-18-21-13(11)2
    -1-5-17-21/h1-3,5-6,8,10H
    ,4,7,9H2/t10-/m0/s1;
    CTKSUQYBSSCMMB-JTQLQIEISA-N    		 c1cc2c(cnn2nc1)c3ccnc(n3)N4CCC(C4)F; F[C
    @H]1CCN(C1)c2nccc(n2)c3cnn4ncccc34; c1cc
    2c(cnn2nc1)c3ccnc(n3)N4CC[C@@H](C4)F; F[
    CH]1CCN(C1)c2nccc(n2)c3cnn4ncccc34    		 3-[2-[(3~{S})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazine
    26409
    KRL
    CHEMBL398509
    ZINC000029039473    		 1 C22 H27 N5 O2 InChI=1S/C22H27N5O2/c1-25
    -11-13-26(14-12-25)17-5-7
    -19(20(15-17)27-9-3-2-4-1
    0-27)24-22(28)21-8-6-18(1
    6-23)29-21/h5-8,15H,2-4,9
    -14H2,1H3,(H,24,28);
    UUPPIQKPNBIUKY-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)C#N)c(c2
    )N4CCCCC4; CN1CCN(CC1)c2ccc(c(c2)N3CCCCC
    3)NC(=O)c4ccc(o4)C#N    		 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide
    26410
    KRM
    CHEMBL241634
    ZINC000000143094    		 1 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c1-2-
    4-16(5-3-1)24-17-8-6-15(7
    -9-17)18-14-19(21-20-18)2
    2-10-12-23-13-11-22/h1-9,
    14H,10-13H2,(H,20,21);
    WQWBZRVAFAMASC-UHFFFAOYSA-N    		 C1CN(CCO1)c2cc([nH]n2)c3ccc(Oc4ccccc4)cc
    3; n3nc(c2ccc(Oc1ccccc1)cc2)cc3N4CCOCC4;
    c1ccc(cc1)Oc2ccc(cc2)c3cc(n[nH]3)N4CCOC
    C4    		 4-[5-(4-PHENOXYPHENYL)-1H-PYRAZOL-3-YL]MORPHOLINE
    26411
    KRN
    ZINC000238699601    		 2 C10 H12 O4 InChI=1S/C10H12O4/c11-8-4
    -2-1-3-7(8)9(12)5-6-10(13
    )14/h1-4,9,11-12H,5-6H2,(
    H,13,14)/t9-/m1/s1;
    DHPGRNIALDCANN-SECBINFHSA-N    		 c1ccc(c(c1)C(CCC(=O)O)O)O; c1ccc(c(c1)[C
    @@H](CCC(=O)O)O)O; C(C(O)=O)CC(c1c(cccc1
    )O)O; O[CH](CCC(O)=O)c1ccccc1O; O[C@H](C
    CC(O)=O)c1ccccc1O    		 (4R)-4-hydroxy-4-(2-hydroxyphenyl)butanoic acid
    26412
    KRO
    CHEMBL3990191
    ZINC000095921083    		 2 C14 H13 F N2 O4 InChI=1S/C14H13FN2O4/c1-7
    -6-8(3-5-10(7)15)2-4-9-11
    (13(19)20)16-14(21)17-12(
    9)18/h3,5-6H,2,4H2,1H3,(H
    ,19,20)(H2,16,17,18,21);
    ZLAJUTPBANPKKJ-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c(c2)
    C; Cc1cc(ccc1F)CCC2=C(NC(=O)NC2=O)C(=O)O
    ; Cc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)ccc1F    		 5-[2-(4-fluoro-3-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    26413
    KRP
    CHEMBL1081659
    ZINC000049036965    		 1 C19 H21 N3 O3 InChI=1S/C19H21N3O3/c1-5-
    6-22-16(15(11(2)3)18(24)2
    1-19(22)25)17(23)14-8-12(
    4)7-13(9-14)10-20/h7-9,11
    H,5-6H2,1-4H3,(H,21,24,25
    );
    ZXONPSZUOLSXSE-UHFFFAOYSA-N    		 CCCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(
    c2)C#N)C; CCCN1C(=O)NC(=O)C(=C1C(=O)c2cc
    (C)cc(c2)C#N)C(C)C    		 3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile
    26414
    KRQ
    CHEMBL4581461    		 1 C11 H10 N6 InChI=1S/C11H10N6/c1-12-1
    1-13-6-4-9(16-11)8-7-15-1
    7-10(8)3-2-5-14-17/h2-7H,
    1H3,(H,12,13,16);
    AXNJRTBQYGIJON-UHFFFAOYSA-N    		 CNc1nccc(n1)c2cnn3c2cccn3; CNc1nccc(n1)c
    2cnn3ncccc23    		 ~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine
    26415
    KRS
    CHEMBL448685    		 32 C16 H20 O5 InChI=1S/C16H20O5/c1-9-3-
    2-4-12(20-9)8-13-6-10-5-1
    1(17)7-14(18)15(10)16(19)
    21-13/h5,7,9,12-13,17-18H
    ,2-4,6,8H2,1H3/t9-,12+,13
    +/m0/s1;
    WOMKDMUZNBFXKG-ZWKOPEQDSA-N    		 CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O; O=
    C3OC(CC1OC(CCC1)C)Cc2cc(O)cc(O)c23; C[C@
    H]1CCC[C@@H](O1)C[C@H]2Cc3cc(cc(c3C(=O)O
    2)O)O; C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc
    (O)c3C(=O)O2)O1; C[CH]1CCC[CH](C[CH]2Cc3
    cc(O)cc(O)c3C(=O)O2)O1    		 cladosporin;
    (3R)-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
    26416
    KRT
    CHEMBL140747
    ZINC000169747023    		 1 C9 H9 B O4 InChI=1S/C9H9BO4/c11-9(12
    )5-4-7-2-1-3-8(6-7)10(13)
    14/h1-6,13-14H,(H,11,12)/
    b5-4+;
    QCHIEOGZUMAQKI-SNAWJCMRSA-N    		 B(c1cccc(c1)/C=C/C(=O)O)(O)O; OB(O)c1ccc
    c(C=CC(O)=O)c1; B(c1cccc(c1)C=CC(=O)O)(O
    )O; OB(O)c1cccc(/C=C/C(O)=O)c1    		 (~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
    26417
    KRU    		 3 C19 H21 N2 O InChI=1S/C19H20N2O/c22-19
    (21-12-15-8-4-5-9-16(15)1
    3-21)18-10-17(11-20-18)14
    -6-2-1-3-7-14/h1-9,17-18,
    20H,10-13H2/p+1/t17-,18-/
    m1/s1;
    CNNYTLGFUDHERQ-QZTJIDSGSA-O    		 c1ccc(cc1)C2CC([NH2+]C2)C(=O)N3Cc4ccccc4
    C3; c1ccc(cc1)[C@@H]2C[C@@H]([NH2+]C2)C(
    =O)N3Cc4ccccc4C3; O=C([CH]1C[CH](C[NH2+]
    1)c2ccccc2)N3Cc4ccccc4C3; O=C([C@H]1C[C@
    H](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3    		 1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone
    26418
    KRV
    CHEMBL1081658
    ZINC000043201700    		 1 C18 H19 N3 O3 InChI=1S/C18H19N3O3/c1-5-
    21-15(14(10(2)3)17(23)20-
    18(21)24)16(22)13-7-11(4)
    6-12(8-13)9-19/h6-8,10H,5
    H2,1-4H3,(H,20,23,24);
    AYPIJAMXGVYYRQ-UHFFFAOYSA-N    		 CCN1C(=C(C(=O)NC1=O)C(C)C)C(=O)c2cc(cc(c
    2)C#N)C; CCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C
    )cc(c2)C#N)C(C)C    		 3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile
    26419
    KRW
    CHEMBL2001019
    DB12848
    ZINC000043195316    		 1 C19 H16 N8 O InChI=1S/C19H16N8O/c28-7-
    6-26-12-15(9-22-26)17-10-
    21-18-19(23-17)27(25-24-1
    8)11-13-3-4-16-14(8-13)2-
    1-5-20-16/h1-5,8-10,12,28
    H,6-7,11H2;
    PDMUGYOXRHVNMO-UHFFFAOYSA-N    		 c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)C
    CO)nn3; OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncc
    cc5c4)c3n2; OCCn5ncc(c1nc2c(nc1)nnn2Cc4c
    c3cccnc3cc4)c5    		 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL
    26420
    KRX
    CHEMBL3425948
    ZINC000117946114    		 2 C20 H22 F3 N3 O2 InChI=1S/C20H22F3N3O2/c1-
    28-17-4-2-3-14(11-17)18-6
    -5-15(12-24-18)19(27)25-1
    6-7-9-26(10-8-16)13-20(21
    ,22)23/h2-6,11-12,16H,7-1
    0,13H2,1H3,(H,25,27);
    KJXMFUFGGQJXRP-UHFFFAOYSA-N    		 FC(F)(F)CN3CCC(NC(=O)c1ccc(nc1)c2cccc(OC
    )c2)CC3; COc1cccc(c1)c2ccc(cn2)C(=O)NC3C
    CN(CC3)CC(F)(F)F    		 6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
    26421
    KRY    		 2 C15 H11 F2 N3 O3 S InChI=1S/C15H11F2N3O3S/c1
    6-10-1-6-14(13(17)9-10)20
    -8-7-19(15(20)21)11-2-4-1
    2(5-3-11)24(18,22)23/h1-9
    H,(H2,18,22,23);
    GEYINGHKGSVZTE-UHFFFAOYSA-N    		 c1cc(ccc1N2C=CN(C2=O)c3ccc(cc3F)F)S(=O)(
    =O)N; N[S](=O)(=O)c1ccc(cc1)N2C=CN(C2=O)
    c3ccc(F)cc3F; Fc1cc(F)ccc1N2C(N(C=C2)c3c
    cc(S(=O)(=O)N)cc3)=O    		 4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide
    26422
    KRZ
    CHEMBL4471968    		 1 C20 H25 I N4 O9 InChI=1S/C20H25IN4O9/c21-
    12-3-1-11(2-4-12)17(29)22
    -10-8-15(26)24-14(19(32)3
    3)7-9-23-20(34)25-13(18(3
    0)31)5-6-16(27)28/h1-4,13
    -14H,5-10H2,(H,22,29)(H,2
    4,26)(H,27,28)(H,30,31)(H
    ,32,33)(H2,23,25,34)/t13-
    ,14-/m0/s1;
    GMICYHSMDRPTBB-KBPBESRZSA-N    		 OC(=O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCNC(
    =O)c1ccc(I)cc1)C(O)=O)C(O)=O; c1cc(ccc1C
    (=O)NCCC(=O)NC(CCNC(=O)NC(CCC(=O)O)C(=O)
    O)C(=O)O)I; c1cc(ccc1C(=O)NCCC(=O)N[C@@H
    ](CCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
    )I; OC(=O)CC[CH](NC(=O)NCC[CH](NC(=O)CCN
    C(=O)c1ccc(I)cc1)C(O)=O)C(O)=O    		 (2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid
    26423
    KS0
    CHEMBL4204455    		 1 C14 H19 F N2 O InChI=1S/C14H19FN2O/c1-2-
    14(18)17-9-7-16(8-10-17)1
    1-12-3-5-13(15)6-4-12/h3-
    6H,2,7-11H2,1H3;
    DFWHOCVEAQNIBM-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)Cc2ccc(cc2)F; CCC(=O)N1
    CCN(CC1)Cc2ccc(F)cc2; CCC(=O)N1CCN(Cc2cc
    c(F)cc2)CC1    		 1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}propan-1-one
    26424
    KS1
    CHEMBL1081312
    DB08052
    ZINC000020148984    		 9 C17 H17 N7 InChI=1S/C17H17N7/c18-15-
    13-14(11-7-10-5-6-19-16(1
    0)20-8-11)23-24(12-3-1-2-
    4-12)17(13)22-9-21-15/h5-
    9,12H,1-4H2,(H,19,20)(H2,
    18,21,22);
    NVRXTLZYXZNATH-UHFFFAOYSA-N    		 c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC
    5)N; Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C
    5CCCC5; n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C
    5CCCC5)N    		 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    26425
    KS2
    CHEMBL3237966
    ZINC000169311031    		 1 C15 H19 N3 O5 InChI=1S/C15H19N3O5/c1-7-
    2-4-8(5-3-7)14-16-15(18-1
    7-14)13-12(22)11(21)10(20
    )9(6-19)23-13/h2-5,9-13,1
    9-22H,6H2,1H3,(H,16,17,18
    )/t9-,10-,11+,12-,13-/m1/
    s1;
    YAGKTBWCGRXONX-UJPOAAIJSA-N    		 Cc1ccc(cc1)c2[nH]c(nn2)[CH]3O[CH](CO)[CH
    ](O)[CH](O)[CH]3O; Cc1ccc(cc1)c2[nH]c(nn
    2)C3C(C(C(C(O3)CO)O)O)O; Cc1ccc(cc1)c2[n
    H]c(nn2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](
    O)[C@H]3O; Cc1ccc(cc1)c2[nH]c(nn2)[C@H]3
    [C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
    26426
    KS3
    CHEMBL2408225
    ZINC000096273225    		 4 C18 H19 N3 O5 InChI=1S/C18H19N3O5/c22-8
    -12-13(23)14(24)15(25)16(
    26-12)18-19-17(20-21-18)1
    1-6-5-9-3-1-2-4-10(9)7-11
    /h1-7,12-16,22-25H,8H2,(H
    ,19,20,21)/t12-,13-,14+,1
    5-,16-/m1/s1;
    FJYFMJBUCUOYNH-IBEHDNSVSA-N    		 c1ccc2cc(ccc2c1)c3nc([nH]n3)C4C(C(C(C(O4
    )CO)O)O)O; c1ccc2cc(ccc2c1)c3nc([nH]n3)[
    C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O
    )O; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2
    [nH]nc(n2)c3ccc4ccccc4c3; OC[C@H]1O[C@H]
    ([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]nc(n2)c
    3ccc4ccccc4c3    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(3-naphthalen-2-yl-1~{H}-1,2,4-triazol-5-yl)oxane-3,4,5-triol
    26427
    KS4
    CHEMBL1233881
    DB08053
    ZINC000008581973    		 2 C17 H19 N5 O2 InChI=1S/C17H19N5O2/c1-23
    -12-7-6-10(8-13(12)24-2)1
    5-14-16(18)19-9-20-17(14)
    22(21-15)11-4-3-5-11/h6-9
    ,11H,3-5H2,1-2H3,(H2,18,1
    9,20);
    ITOYZJGFTNTKKR-UHFFFAOYSA-N    		 n1c(c2c(nc1)n(nc2c3ccc(OC)c(OC)c3)C4CCC4
    )N; COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c
    24; COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4
    )N    		 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    26428
    KS5
    CHEMBL1233882
    DB08054
    ZINC000020148983    		 1 C17 H16 N6 InChI=1S/C17H16N6/c1-10(2
    )23-17-14(16(18)20-9-21-1
    7)15(22-23)12-5-6-13-11(8
    -12)4-3-7-19-13/h3-10H,1-
    2H3,(H2,18,20,21);
    GEZALMMCQYDFML-UHFFFAOYSA-N    		 CC(C)n1nc(c2ccc3ncccc3c2)c4c(N)ncnc14; n
    1c(c2c(nc1)n(nc2c4cc3cccnc3cc4)C(C)C)N;
    CC(C)n1c2c(c(n1)c3ccc4c(c3)cccn4)c(ncn2)
    N    		 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    26429
    KS6
    CHEMBL5095235    		 1 C22 H29 F N4 O2 InChI=1S/C22H29FN4O2/c1-1
    4-6-7-19(23)18-13-20(25-2
    1(14)18)22(29)24-16-4-3-5
    -17(12-16)27-10-8-26(9-11
    -27)15(2)28/h6-7,13,16-17
    ,25H,3-5,8-12H2,1-2H3,(H,
    24,29)/t16-,17+/m1/s1;
    PGNLXEBQMQHFNK-SJORKVTESA-N    		 Cc1ccc(c2c1[nH]c(c2)C(=O)NC3CCCC(C3)N4CC
    N(CC4)C(=O)C)F; CC(=O)N1CCN(CC1)[CH]2CCC
    [CH](C2)NC(=O)c3[nH]c4c(C)ccc(F)c4c3; Cc
    1ccc(c2c1[nH]c(c2)C(=O)N[C@@H]3CCC[C@@H]
    (C3)N4CCN(CC4)C(=O)C)F; CC(=O)N1CCN(CC1)
    [C@H]2CCC[C@H](C2)NC(=O)c3[nH]c4c(C)ccc(
    F)c4c3; Fc1ccc(C)c2[NH]c(cc12)C(=O)NC1CC
    (CCC1)N1CCN(CC1)C(C)=O    		 N-[(1R,3S)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide
    26430
    KS7
    CHEMBL4791017    		 3 C25 H32 N6 O3 InChI=1S/C25H32N6O3/c1-18
    -13-20(5-8-26-18)30-9-6-2
    5(7-10-30)17-31(12-11-29(
    25)2)24-27-23(28-34-24)19
    -14-21(32-3)16-22(15-19)3
    3-4/h5,8,13-16H,6-7,9-12,
    17H2,1-4H3;
    NZYTZRHHBAJPKN-UHFFFAOYSA-N    		 COc1cc(cc(c1)OC)c5noc(N2CCN(C4(C2)CCN(c3
    cc(ncc3)C)CC4)C)n5; COc1cc(OC)cc(c1)c2no
    c(n2)N3CCN(C)C4(CCN(CC4)c5ccnc(C)c5)C3;
    Cc1cc(ccn1)N2CCC3(CC2)CN(CCN3C)c4nc(no4)
    c5cc(cc(c5)OC)OC    		 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane
    26431
    KS8
    CHEMBL581
    DB14207
    ZINC000004213382    		 4 C23 H34 N O5 P InChI=1S/C23H34NO5P/c25-2
    2(17-30(28,29)14-8-7-11-1
    8-9-3-1-4-10-18)24-16-20(
    15-21(24)23(26)27)19-12-5
    -2-6-13-19/h1,3-4,9-10,19
    -21H,2,5-8,11-17H2,(H,26,
    27)(H,28,29)/t20-,21+/m1/
    s1;
    WOIWWYDXDVSWAZ-RTWAWAEBSA-N    		 c1ccc(cc1)CCCCP(=O)(CC(=O)N2C[C@@H](C[C@
    H]2C(=O)O)C3CCCCC3)O; OC(=O)[C@@H]1C[C@H
    ](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCC
    C3; OC(=O)[CH]1C[CH](CN1C(=O)C[P](O)(=O)
    CCCCc2ccccc2)C3CCCCC3; c1ccc(cc1)CCCCP(=
    O)(CC(=O)N2CC(CC2C(=O)O)C3CCCCC3)O    		 fosinoprilat
    26432
    KS9    		 2 C15 H21 N O3 InChI=1S/C15H21NO3/c1-4-1
    1(2)14(12(3)17)16-15(18)1
    9-10-13-8-6-5-7-9-13/h5-9
    ,11,14H,4,10H2,1-3H3,(H,1
    6,18)/t11-,14-/m0/s1;
    TXYUIZZOGVQKQF-FZMZJTMJSA-N    		 CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(C)=O; C
    C[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(C)=O;
    CCC(C)C(C(=O)C)NC(=O)OCc1ccccc1; CC[C@H]
    (C)[C@@H](C(=O)C)NC(=O)OCc1ccccc1    		 (phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate;
    benzyl ((3S,4R)-1-chloro-4-methyl-2-oxohexan-3-yl)carb (reacted form of)
    26433
    KSA
    CHEMBL281948
    DB02152
    ZINC000003872984    		 7 C27 H21 N3 O5 InChI=1S/C27H21N3O5/c1-26
    -27(33,25(32)34-2)11-18(3
    5-26)29-16-9-5-3-7-13(16)
    20-21-15(12-28-24(21)31)1
    9-14-8-4-6-10-17(14)30(26
    )23(19)22(20)29/h3-10,18,
    33H,11-12H2,1-2H3,(H,28,3
    1)/t18-,26+,27+/m1/s1;
    KOZFSFOOLUUIGY-SOLYNIJKSA-N    		 C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6
    n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O; O=C
    5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7c
    cccc67)CC8(O)C(=O)OC)C; CC12C(CC(O1)n3c4
    ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(
    =O)OC)O; COC(=O)[C]1(O)C[CH]2O[C]1(C)n3c
    4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35; C
    OC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc
    4c5c6CNC(=O)c6c7c8ccccc8n2c7c35    		 K-252A
    26434
    KSB    		 0 C39 H21 N13 Ru InChI=1S/C19H9N5.2C10H6N4
    .Ru/c20-10-11-5-6-14-15(9
    -11)24-19-13-4-2-8-22-17(
    13)16-12(18(19)23-14)3-1-
    7-21-16;2*1-2-8-10(14-6-4
    -12-8)9-7(1)11-3-5-13-9;/
    h1-9H;2*1-6H;/q;;;+6;
    HNFPSJMHTKCUIN-UHFFFAOYSA-N    		 c1cc2c3c(c4ccc[n+]5c4c2[n+](c1)[Ru]567([
    n+]8ccnc9c8c1[n+]6ccnc1cc9)[n+]1ccnc2c1c
    1[n+]7ccnc1cc2)nc1cc(ccc1n3)C#N; N#Cc1cc
    c2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+
    ]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12
    ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1    		 lambda-[Ru(tap2-dppz-CN)]2+;
    Cyano-derivative of Ruthenium-dipyridophenazine
    26435
    KSC
    ZINC000064744179    		 1 C19 H22 N6 O2 InChI=1S/C19H22N6O2/c1-11
    -9-15(21-10-12-3-4-12)25-
    19(22-11)16(17(20)26)18(2
    4-25)23-13-5-7-14(27-2)8-
    6-13/h5-9,12,21H,3-4,10H2
    ,1-2H3,(H2,20,26)(H,23,24
    );
    MQQLFCCVKCAWKZ-UHFFFAOYSA-N    		 Cc1cc(n2c(n1)c(c(n2)Nc3ccc(cc3)OC)C(=O)N
    )NCC4CC4; COc1ccc(Nc2nn3c(NCC4CC4)cc(C)n
    c3c2C(N)=O)cc1    		 7-[(cyclopropylmethyl)amino]-2-[(4-methoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
    26436
    KSD    		 2 C26 H29 N O5 InChI=1S/C26H29NO5/c1-17-
    20(11-8-12-22(17)19-9-6-5
    -7-10-19)16-32-21-13-24(3
    0-3)23(25(14-21)31-4)15-2
    7-18(2)26(28)29/h5-14,18,
    27H,15-16H2,1-4H3,(H,28,2
    9)/t18-/m1/s1;
    JAVOOZFIZRTIMB-GOSISDBHSA-N    		 COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CN[
    C@H](C)C(O)=O; Cc1c(cccc1c2ccccc2)COc3cc
    (c(c(c3)OC)CN[C@H](C)C(=O)O)OC; COc1cc(O
    Cc2cccc(c2C)c3ccccc3)cc(OC)c1CN[CH](C)C(
    O)=O; Cc1c(cccc1c2ccccc2)COc3cc(c(c(c3)O
    C)CNC(C)C(=O)O)OC; c3cc(COc1cc(OC)c(c(c1
    )OC)CNC(C(=O)O)C)c(C)c(c2ccccc2)c3    		 N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine
    26437
    KSE
    CHEMBL260114
    ZINC000029063390    		 1 C20 H27 N7 O3 InChI=1S/C20H27N7O3/c1-11
    -6-15(23-10-20(2,3)22)27-
    19(24-11)16(17(21)28)18(2
    6-27)25-12-7-13(29-4)9-14
    (8-12)30-5/h6-9,23H,10,22
    H2,1-5H3,(H2,21,28)(H,25,
    26);
    BMQFLKKGNQVSNN-UHFFFAOYSA-N    		 COc1cc(Nc2nn3c(NCC(C)(C)N)cc(C)nc3c2C(N)
    =O)cc(OC)c1; Cc1cc(n2c(n1)c(c(n2)Nc3cc(c
    c(c3)OC)OC)C(=O)N)NCC(C)(C)N    		 7-[(2-amino-2-methylpropyl)amino]-2-[(3,5-dimethoxyphenyl)amino]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
    26438
    KSF
    CHEMBL462228
    DB08055
    ZINC000039033939    		 1 C18 H13 Cl N4 InChI=1S/C18H13ClN4/c19-1
    4-8-4-5-9-15(14)22-18-17-
    10-20-12-23(17)16(11-21-1
    8)13-6-2-1-3-7-13/h1-12H,
    (H,21,22);
    NNBICZMPIJMWGC-UHFFFAOYSA-N    		 Clc1ccccc1Nc2ncc(n3cncc23)c4ccccc4; Clc1
    ccccc1Nc3ncc(n2c3cnc2)c4ccccc4; c1ccc(cc
    1)c2cnc(c3n2cnc3)Nc4ccccc4Cl    		 N-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
    26439
    KSG
    CHEMBL1631109
    ZINC000100042889    		 0 C14 H25 N3 O9 InChI=1S/C14H25N3O9/c1-3-
    5(17-12(16)13(23)24)2-4(1
    5)14(25-3)26-11-9(21)7(19
    )6(18)8(20)10(11)22/h3-11
    ,14,18-22H,2,15H2,1H3,(H2
    ,16,17)(H,23,24)/t3-,4+,5
    +,6-,7+,8+,9-,10+,11+,14-
    /m1/s1;
    PVTHJAPFENJVNC-MHRBZPPQSA-N    		 [H]/N=C(/C(=O)O)\N[C@H]1C[C@@H]([C@H](O[
    C@@H]1C)OC2[C@H]([C@H](C([C@@H]([C@H]2O)
    O)O)O)O)N; C[C@H]1O[C@H](O[C@@H]2[C@@H](
    O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H
    ](N)C[C@@H]1NC(=N)C(O)=O; [H]N=C(C(=O)O)
    NC1CC(C(OC1C)OC2C(C(C(C(C2O)O)O)O)O)N; O
    =C(O)C(=[N@H])NC2C(OC(OC1C(O)C(O)C(O)C(O
    )C1O)C(N)C2)C; C[CH]1O[CH](O[CH]2[CH](O)
    [CH](O)[CH](O)[CH](O)[CH]2O)[CH](N)C[CH]
    1NC(=N)C(O)=O    		 (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOXY-ALPHA-D-ARABINO-HEXOPYRANOSIDE;
    KASUGAMYCIN
    26440
    KSH
    ZINC000058650390    		 1 C22 H28 N6 O4 InChI=1S/C22H28N6O4/c1-4-
    13-10-18(27-7-5-6-15(27)1
    2-29)28-22(25-13)19(20(23
    )30)21(26-28)24-14-8-16(3
    1-2)11-17(9-14)32-3/h8-11
    ,15,29H,4-7,12H2,1-3H3,(H
    2,23,30)(H,24,26)/t15-/m1
    /s1;
    ITADTXCJWWSRJO-OAHLLOKOSA-N    		 CCc1cc(N2CCC[C@@H]2CO)n3nc(Nc4cc(OC)cc(O
    C)c4)c(C(N)=O)c3n1; CCc1cc(n2c(n1)c(c(n2
    )Nc3cc(cc(c3)OC)OC)C(=O)N)N4CCCC4CO; CCc
    1cc(n2c(n1)c(c(n2)Nc3cc(cc(c3)OC)OC)C(=O
    )N)N4CCC[C@@H]4CO; CCc1cc(N2CCC[CH]2CO)n
    3nc(Nc4cc(OC)cc(OC)c4)c(C(N)=O)c3n1    		 2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
    26441
    KSI    		 1 C17 H25 Cl N2 O InChI=1S/C17H25ClN2O/c1-1
    3(2)9-17-12-19(14(3)21)7-
    8-20(17)11-15-5-4-6-16(18
    )10-15/h4-6,10,13,17H,7-9
    ,11-12H2,1-3H3/t17-/m0/s1;
    NQWZHKWPOKKPNU-KRWDZBQOSA-N    		 CC(C)C[C@H]1CN(CCN1Cc2cccc(c2)Cl)C(=O)C;
    CC(C)C[CH]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O;
    CC(C)C[C@H]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O
    ; CC(C)CC1CN(CCN1Cc2cccc(c2)Cl)C(=O)C; C
    C(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O    		 1-[(3S)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
    26442
    KSJ    		 12 C14 H16 O4 InChI=1S/C14H16O4/c15-12-
    7-2-1-5-11(12)14(18)10-6-
    3-4-9(10)8-13(16)17/h1-2,
    5,7,9-10,15H,3-4,6,8H2,(H
    ,16,17)/t9-,10+/m0/s1;
    LULBZYDRYZGRST-VHSXEESVSA-N    		 OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccccc2O; C
    1(CCCC1CC(O)=O)C(c2ccccc2O)=O; c1ccc(c(c
    1)C(=O)[C@@H]2CCC[C@H]2CC(=O)O)O; OC(=O)
    C[CH]1CCC[CH]1C(=O)c2ccccc2O; c1ccc(c(c1
    )C(=O)C2CCCC2CC(=O)O)O    		 [(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid
    26443
    KSK
    ZINC000006745353    		 1 C22 H29 N7 O3 InChI=1S/C22H29N7O3/c1-22
    (2,24)11-25-17-10-16(12-5
    -6-12)27-21-18(19(23)30)2
    0(28-29(17)21)26-13-7-14(
    31-3)9-15(8-13)32-4/h7-10
    ,12,25H,5-6,11,24H2,1-4H3
    ,(H2,23,30)(H,26,28);
    XNYWWKRLFGHJRZ-UHFFFAOYSA-N    		 COc1cc(Nc2nn3c(NCC(C)(C)N)cc(nc3c2C(N)=O
    )C4CC4)cc(OC)c1; CC(C)(CNc1cc(nc2n1nc(c2
    C(=O)N)Nc3cc(cc(c3)OC)OC)C4CC4)N    		 7-[(2-amino-2-methylpropyl)amino]-5-cyclopropyl-2-[(3,5-dimethoxyphenyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
    26444
    KSL
    CHEMBL223873
    DB08056    		 1 C20 H18 N4 InChI=1S/C20H18N4/c1-14-7
    -6-8-15(2)19(14)23-20-18-
    11-21-13-24(18)17(12-22-2
    0)16-9-4-3-5-10-16/h3-13H
    ,1-2H3,(H,22,23);
    KKYYLKPGILUPOA-UHFFFAOYSA-N    		 n2cc(n1c(cnc1)c2Nc3c(cccc3C)C)c4ccccc4;
    Cc1cccc(c1Nc2c3cncn3c(cn2)c4ccccc4)C; Cc
    1cccc(C)c1Nc2ncc(n3cncc23)c4ccccc4    		 N-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
    26445
    KSM
    DB08057
    ZINC000039033598    		 1 C22 H23 Cl N6 InChI=1S/C22H23ClN6/c1-14
    -4-3-5-17(23)21(14)27-22-
    20-11-24-13-29(20)19-10-1
    6(6-7-18(19)26-22)28-9-8-
    25-15(2)12-28/h3-7,10-11,
    13,15,25H,8-9,12H2,1-2H3,
    (H,26,27)/t15-/m0/s1;
    VWJPPYCULHDHBB-HNNXBMFYSA-N    		 Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCNC(C
    5)C)Cl; C[CH]1CN(CCN1)c2ccc3nc(Nc4c(C)cc
    cc4Cl)c5cncn5c3c2; Cc1cccc(c1Nc2c3cncn3c
    4cc(ccc4n2)N5CCN[C@H](C5)C)Cl; C[C@H]1CN
    (CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c
    2; Clc1cccc(c1Nc4nc2c(cc(cc2)N3CC(NCC3)C
    )n5c4cnc5)C    		 N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine
    26446
    KSN
    ZINC000002242694    		 1 C10 H16 N2 O7 InChI=1S/C10H16N2O7/c11-5
    (9(16)17)1-3-7(13)12-6(10
    (18)19)2-4-8(14)15/h5-6H,
    1-4,11H2,(H,12,13)(H,14,1
    5)(H,16,17)(H,18,19)/t5-,
    6-/m0/s1;
    OWQDWQKWSLFFFR-WDSKDSINSA-N    		 N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=
    O; N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=
    O)C(O)=O; C(CC(=O)NC(CCC(=O)O)C(=O)O)C(C
    (=O)O)N; C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O
    )[C@@H](C(=O)O)N    		 (2~{S})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid
    26447
    KSP    		 12 C14 H16 O4 InChI=1S/C14H16O4/c15-12-
    7-2-1-5-11(12)14(18)10-6-
    3-4-9(10)8-13(16)17/h1-2,
    5,7,9-10,15H,3-4,6,8H2,(H
    ,16,17)/t9-,10+/m1/s1;
    LULBZYDRYZGRST-ZJUUUORDSA-N    		 OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccccc2O; O
    C(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2O; c1ccc
    c(c1O)C(C2C(CCC2)CC(O)=O)=O; c1ccc(c(c1)
    C(=O)[C@H]2CCC[C@@H]2CC(=O)O)O; c1ccc(c(
    c1)C(=O)C2CCCC2CC(=O)O)O    		 [(1R,2S)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid
    26448
    KSR
    CHEMBL1233887
    ZINC000001491344    		 1 C16 H14 N4 O InChI=1S/C16H14N4O/c1-20-
    9-12(11-7-10(21-2)3-4-15(
    11)20)13-8-14-16(19-13)18
    -6-5-17-14/h3-9H,1-2H3,(H
    ,18,19);
    MIJMZVTYIXYSDK-UHFFFAOYSA-N    		 COc1ccc2n(C)cc(c3[nH]c4nccnc4c3)c2c1; Cn
    1cc(c2c1ccc(c2)OC)c3cc4c([nH]3)nccn4    		 6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
    26449
    KSS
    ZINC000000009125    		 1 C16 H17 N3 O2 S InChI=1S/C16H17N3O2S/c1-4
    -22-16-18-12(10-15-17-7-8
    -19(15)16)11-5-6-13(20-2)
    14(9-11)21-3/h5-10H,4H2,1
    -3H3;
    VCAREOFNIBYKAE-UHFFFAOYSA-N    		 CCSc1nc(cc2nccn12)c3ccc(OC)c(OC)c3; CCSc
    1nc(cc2n1ccn2)c3ccc(c(c3)OC)OC    		 7-(3,4-dimethoxyphenyl)-5-(ethylsulfanyl)imidazo[1,2-c]pyrimidine
    26450
    KST
    ZINC000058638954    		 0 C11 H16 N2 O4 S InChI=1S/C11H16N2O4S/c12-
    8(10(14)15)3-1-2-4-13-7-5
    -9(11(16)17)18-6-7/h5-6,8
    ,13H,1-4,12H2,(H,14,15)(H
    ,16,17)/t8-/m0/s1;
    LWCMSOOFWFXQDZ-QMMMGPOBSA-N    		 c1c(csc1C(=O)O)NCCCC[C@@H](C(=O)O)N; N[C
    H](CCCCNc1csc(c1)C(O)=O)C(O)=O; O=C(O)C(
    N)CCCCNc1cc(sc1)C(=O)O; c1c(csc1C(=O)O)N
    CCCCC(C(=O)O)N; N[C@@H](CCCCNc1csc(c1)C(
    O)=O)C(O)=O    		 N~6~-(5-CARBOXY-3-THIENYL)-L-LYSINE
    26451
    KSU
    CHEMBL579013
    ZINC000000368993    		 2 C10 H9 N O2 InChI=1S/C10H9NO2/c12-9-6
    -7-10(13)11(9)8-4-2-1-3-5
    -8/h1-5H,6-7H2;
    ZTUKZULGOCFJET-UHFFFAOYSA-N    		 O=C1CCC(=O)N1c2ccccc2; c1ccc(cc1)N2C(=O)
    CCC2=O    		 1-phenylpyrrolidine-2,5-dione;
    N-Phenylmaleimide (reacted form of)
    26452
    KSV    		 108 C5 H13 O6 P InChI=1S/C5H13O6P/c1-2-10
    -12(8,9)11-4-5(7)3-6/h5-7
    H,2-4H2,1H3,(H,8,9)/t5-/m
    1/s1;
    DXARXEBAXKHIOU-RXMQYKEDSA-N    		 CCOP(=O)(O)OC[C@@H](CO)O; CCO[P](O)(=O)O
    C[C@H](O)CO; C(C)OP(=O)(OCC(CO)O)O; CCOP
    (=O)(O)OCC(CO)O; CCO[P](O)(=O)OC[CH](O)C
    O    		 (2R)-2,3-dihydroxypropyl ethyl hydrogen (S)-phosphate
    26453
    KSW    		 3 C6 H6 O InChI=1S/C6H6O/c1-5-3-2-4
    -6(5)7/h2-4H,1H3;
    LYYZLRGLZHSYLN-UHFFFAOYSA-N    		 CC1=CC=CC1=O 2-methylcyclopenta-2,4-dien-1-one
    26454
    KSX    		 1 C14 H12 N4 O InChI=1S/C14H12N4O/c1-10-
    2-3-16-9-13(10)18-14(19)5
    -11-4-12(6-15)8-17-7-11/h
    2-4,7-9H,5H2,1H3,(H,18,19
    );
    MAYMKKDCBJTHBQ-UHFFFAOYSA-N    		 O=C(Nc1cnccc1C)Cc1cc(C#N)cnc1; Cc1ccncc1
    NC(=O)Cc2cc(cnc2)C#N; Cc1ccncc1NC(=O)Cc2
    cncc(c2)C#N    		 2-(5-cyanopyridin-3-yl)-N-(4-methylpyridin-3-yl)acetamide
    26455
    KSY    		 21 C17 H16 N2 O3 InChI=1S/C17H16N2O3/c20-1
    2-6-1-4-11(10-12)5-3-9-18
    -14-8-2-7-13-15(14)17(22)
    19-16(13)21/h1-2,4,6-8,10
    ,18,20H,3,5,9H2,(H,19,21,
    22);
    FOSBKXYPBTUPHU-UHFFFAOYSA-N    		 c1cc(cc(c1)O)CCCNc2cccc3c2C(=O)NC3=O; c2
    1C(=O)NC(c1c(ccc2)NCCCc3cccc(O)c3)=O; Oc
    1cccc(CCCNc2cccc3C(=O)NC(=O)c23)c1    		 4-{[3-(3-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
    26456
    KSZ    		 1 C28 H33 Cl N6 O4 InChI=1S/C28H33ClN6O4/c1-
    17-33-34-26-22(16-24(36)3
    0-13-6-14-31-27(37)39-28(
    2,3)4)32-25(18-7-9-19(29)
    10-8-18)21-15-20(38-5)11-
    12-23(21)35(17)26/h7-12,1
    5,22H,6,13-14,16H2,1-5H3,
    (H,30,36)(H,31,37)/t22-/m
    0/s1;
    VWFMCFRXMUQNOU-QFIPXVFZSA-N    		 COc1ccc2n3c(C)nnc3[C@H](CC(=O)NCCCNC(=O)
    OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1; Cc1nnc2
    n1-c3ccc(cc3C(=N[C@H]2CC(=O)NCCCNC(=O)OC
    (C)(C)C)c4ccc(cc4)Cl)OC; Cc1nnc2n1-c3ccc
    (cc3C(=NC2CC(=O)NCCCNC(=O)OC(C)(C)C)c4cc
    c(cc4)Cl)OC; COc1ccc2n3c(C)nnc3[CH](CC(=
    O)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c
    2c1    		 ~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate
    26457
    KT0
    CHEMBL371502
    ZINC000028567519    		 1 C17 H18 N6 O8 S InChI=1S/C17H18N6O8S/c18-
    14-11-15(20-6-19-14)23(7-
    21-11)17-13(26)12(25)10(3
    1-17)5-30-32(28,29)22-16(
    27)8-3-1-2-4-9(8)24/h1-4,
    6-7,10,12-13,17,24-26H,5H
    2,(H,22,27)(H2,18,19,20)/
    t10-,12-,13-,17-/m1/s1;
    SABYITLYKSVAAD-CNEMSGBDSA-N    		 c1ccc(c(c1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n
    3cnc4c3ncnc4N)O)O)O; Nc1ncnc2n(cnc12)[CH
    ]3O[CH](CO[S](=O)(=O)NC(=O)c4ccccc4O)[CH
    ](O)[CH]3O; Oc1ccccc1C(=O)NS(=O)(=O)OCC1
    OC(n2cnc3c(N)ncnc32)C(O)C1O; c1ccc(c(c1)
    C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@
    H](O2)n3cnc4c3ncnc4N)O)O)O; Nc1ncnc2n(cn
    c12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4c
    cccc4O)[C@@H](O)[C@H]3O    		 5'-O-[(2-hydroxybenzoyl)sulfamoyl]adenosine
    26458
    KT1    		 20 C18 H18 N2 O4 InChI=1S/C18H18N2O4/c1-24
    -15-10-12(21)8-7-11(15)4-
    3-9-19-14-6-2-5-13-16(14)
    18(23)20-17(13)22/h2,5-8,
    10,19,21H,3-4,9H2,1H3,(H,
    20,22,23);
    MCHANSUEWHRRRQ-UHFFFAOYSA-N    		 c2cc1C(=O)NC(c1c(c2)NCCCc3c(OC)cc(cc3)O)
    =O; COc1cc(O)ccc1CCCNc2cccc3C(=O)NC(=O)c
    23; COc1cc(ccc1CCCNc2cccc3c2C(=O)NC3=O)O    		 4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
    26459
    KT2
    CHEMBL4578839    		 2 C21 H25 N9 O13 P2 InChI=1S/C21H25N9O13P2/c2
    2-15-7-1-2-29(16(7)25-5-2
    4-15)19-12(32)13-9(41-19)
    4-39-45(36,37)43-14-11(31
    )8(3-38-44(34,35)42-13)40
    -20(14)30-6-26-10-17(30)2
    7-21(23)28-18(10)33/h1-2,
    5-6,8-9,11-14,19-20,31-32
    H,3-4H2,(H,34,35)(H,36,37
    )(H2,22,24,25)(H3,23,27,2
    8,33)/t8-,9-,11-,12-,13-,
    14-,19-,20-/m1/s1;
    UTYHBKZTJXGVRM-NFASUMMFSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)
    (=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)
    O[CH]3[CH]4O)n6ccc7c(N)ncnc67; c1cn(c2c1
    c(ncn2)N)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=
    O)(O4)O)OC5n6cnc7c6N=C(NC7=O)N)O)O)O; c1
    cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@H]4[C@H]
    (O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O
    )(O4)O)O[C@H]5n6cnc7c6N=C(NC7=O)N)O)O)O;
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[
    P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5
    CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6ccc7c(N)n
    cnc67    		 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
    26460
    KT3    		 2 C32 H40 F3 N7 O14 InChI=1S/C32H40F3N7O14/c3
    3-32(34,35)31(55,56)17(3-
    1-2-16-24(36)41-30(37)42-
    26(16)48)14-4-6-15(7-5-14
    )25(47)40-20(29(53)54)9-1
    2-22(44)38-18(27(49)50)8-
    11-21(43)39-19(28(51)52)1
    0-13-23(45)46/h4-7,17-20,
    55-56H,1-3,8-13H2,(H,38,4
    4)(H,39,43)(H,40,47)(H,45
    ,46)(H,49,50)(H,51,52)(H,
    53,54)(H5,36,37,41,42,48)
    /t17-,18?,19?,20-/m0/s1;
    DJAOVLPLLJHHPY-FVELJTHGSA-N    		 c1cc(ccc1C(CCCc2c(nc(nc2O)N)N)C(C(F)(F)F
    )(O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O
    )O)C(=O)O)C(=O)O)C(=O)O; O=C(O)C(NC(=O)C
    CC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(c
    c1)C(C(O)(O)C(F)(F)F)CCCc2c(O)nc(nc2N)N)
    CCC(=O)O; Nc1nc(N)c(CCC[CH](c2ccc(cc2)C(
    =O)N[CH](CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(
    O)=O)C(O)=O)C(O)=O)C(O)(O)C(F)(F)F)c(O)n
    1; c1cc(ccc1[C@H](CCCc2c(nc(nc2O)N)N)C(C
    (F)(F)F)(O)O)C(=O)N[C@@H](CCC(=O)N[C@H](
    CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=
    O)O; Nc1nc(N)c(CCC[C@@H](c2ccc(cc2)C(=O)
    N[C@@H](CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O
    )=O)C(O)=O)C(O)=O)C(O)(O)C(F)(F)F)c(O)n1    		 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID
    26461
    KT4    		 18 C17 H16 N2 O4 InChI=1S/C17H16N2O4/c20-1
    1-7-6-10(14(21)9-11)3-2-8
    -18-13-5-1-4-12-15(13)17(
    23)19-16(12)22/h1,4-7,9,1
    8,20-21H,2-3,8H2,(H,19,22
    ,23);
    VXZFLUMBYFLMPU-UHFFFAOYSA-N    		 C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3ccc(cc3O)
    O; Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)
    c1; c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC
    2=O    		 4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
    26462
    KT5    		 6 C42 H54 F3 N9 O20 InChI=1S/C42H54F3N9O20/c4
    3-42(44,45)41(73,74)21(3-
    1-2-20-32(46)53-40(47)54-
    34(20)62)18-4-6-19(7-5-18
    )33(61)52-26(39(71)72)11-
    16-30(58)50-24(37(67)68)9
    -14-28(56)48-22(35(63)64)
    8-13-27(55)49-23(36(65)66
    )10-15-29(57)51-25(38(69)
    70)12-17-31(59)60/h4-7,21
    -26,73-74H,1-3,8-17H2,(H,
    48,56)(H,49,55)(H,50,58)(
    H,51,57)(H,52,61)(H,59,60
    )(H,63,64)(H,65,66)(H,67,
    68)(H,69,70)(H,71,72)(H5,
    46,47,53,54,62)/t21-,22?,
    23?,24?,25?,26-/m0/s1;
    IWEGOVKIJZGOSL-RCZRCYCLSA-N    		 O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)
    O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=
    O)c1ccc(cc1)C(C(O)(O)C(F)(F)F)CCCc2c(O)n
    c(nc2N)N)CCC(=O)O; c1cc(ccc1C(CCCc2c(nc(
    nc2O)N)N)C(C(F)(F)F)(O)O)C(=O)NC(CCC(=O)
    NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)
    O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O; Nc
    1nc(N)c(CCC[CH](c2ccc(cc2)C(=O)N[CH](CCC
    (=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC
    (O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O
    )C(O)(O)C(F)(F)F)c(O)n1; Nc1nc(N)c(CCC[C
    @@H](c2ccc(cc2)C(=O)N[C@@H](CCC(=O)NC(CC
    C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O
    )=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)(O)C
    (F)(F)F)c(O)n1; c1cc(ccc1[C@H](CCCc2c(nc
    (nc2O)N)N)C(C(F)(F)F)(O)O)C(=O)N[C@@H](C
    CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H]
    (CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(
    =O)O)C(=O)O)C(=O)O    		 N-{4-4-(2,4-DIAMINO-6-OXO-1,6-DIHYDRO-PYRIMIDIN-5-YL)-1-(2,2,2-TRIFLUORO-1,1-DIHYDROXY-ETHYL)-BUT-2-YL-BENZOYL}-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GAMMA-GLUTAMYL-GLUTAMIC ACID
    26463
    KT6    		 2 C9 H9 Cl2 N O2 S InChI=1S/C9H9Cl2NO2S/c10-
    6-3-5(8(15)4-7(6)11)9(14)
    12-1-2-13/h3-4,13,15H,1-2
    H2,(H,12,14);
    QAWZKMJXXMSMKK-UHFFFAOYSA-N    		 c1c(c(cc(c1Cl)Cl)S)C(=O)NCCO; OCCNC(=O)c
    1cc(Cl)c(Cl)cc1S    		 4,5-bis(chloranyl)-N-(2-hydroxyethyl)-2-sulfanyl-benzamide;
    5,6-Dichloro-2-(2-hydroxyethyl)-1,2-benzisothiazol-3-one (reacted form of)
    26464
    KT7
    ZINC000039017409    		 3 C8 H5 N O3 InChI=1S/C8H5NO3/c10-4-1-
    2-5-6(3-4)8(12)9-7(5)11/h
    1-3,10H,(H,9,11,12);
    NHXFINXXELODNV-UHFFFAOYSA-N    		 Oc1ccc2C(=O)NC(=O)c2c1; c1cc2c(cc1O)C(=O
    )NC2=O; c1c(ccc2C(NC(c12)=O)=O)O    		 5-hydroxy-1H-isoindole-1,3(2H)-dione
    26465
    KT8
    CHEMBL4577528    		 1 C20 H23 F N10 O12 P2 InChI=1S/C20H23FN10O12P2/
    c21-8-12-7(41-18(8)30-4-2
    6-9-14(22)24-3-25-15(9)30
    )2-39-45(36,37)43-13-11(3
    2)6(1-38-44(34,35)42-12)4
    0-19(13)31-5-27-10-16(31)
    28-20(23)29-17(10)33/h3-8
    ,11-13,18-19,32H,1-2H2,(H
    ,34,35)(H,36,37)(H2,22,24
    ,25)(H3,23,28,29,33)/t6-,
    7-,8-,11-,12-,13-,18-,19-
    /m1/s1;
    VSWSFOHKUMIXAS-XBNNLADJSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5
    C(C(COP(=O)(O4)O)OC5n6cnc7c6N=C(NC7=O)N)
    O)O)F)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C
    @@H]4CO[P](O)(=O)O[C@H]5[C@@H](F)[C@@H](
    O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6c
    nc7c(N)ncnc67; NC1=Nc2n(cnc2C(=O)N1)[CH]
    3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[C
    H]5CO[P](O)(=O)O[CH]3[CH]4O)n6cnc7c(N)nc
    nc67; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@
    H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H
    ](COP(=O)(O4)O)O[C@H]5n6cnc7c6N=C(NC7=O)
    N)O)O)F)N    		 2'3'-cyclic-GMP-2'F-2'dAMP
    26466
    KT9    		 1 C16 H16 N4 O3 InChI=1S/C16H16N4O3/c1-10
    -2-12(5-13(3-10)23-16-6-1
    5(22)20-16)19-14(21)4-11-
    7-17-9-18-8-11/h2-3,5,7-9
    ,16H,4,6H2,1H3,(H,19,21)(
    H,20,22)/t16-/m0/s1;
    BBXRTGNKDKIMPV-INIZCTEOSA-N    		 Cc1cc(cc(c1)OC2CC(=O)N2)NC(=O)Cc3cncnc3;
    Cc1cc(cc(c1)O[C@H]2CC(=O)N2)NC(=O)Cc3cn
    cnc3; Cc1cc(NC(=O)Cc2cncnc2)cc(O[CH]3CC(
    =O)N3)c1; Cc1cc(NC(=O)Cc2cncnc2)cc(O[C@H
    ]3CC(=O)N3)c1; Cc1cc(cc(OC2CC(=O)N2)c1)N
    C(=O)Cc1cncnc1    		 N-(3-methyl-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide
    26467
    KTA
    ZINC000004181834    		 2 C8 H12 O3 InChI=1S/C8H12O3/c9-7-3-1
    -2-6(4-7)5-8(10)11/h6H,1-
    5H2,(H,10,11)/t6-/m0/s1;
    RYTWPAUCABOYJP-LURJTMIESA-N    		 C1C[C@@H](CC(=O)C1)CC(=O)O; C1CC(CC(=O)C
    1)CC(=O)O; OC(=O)C[CH]1CCCC(=O)C1; O=C(O
    )CC1CC(=O)CCC1; OC(=O)C[C@H]1CCCC(=O)C1    		 (S)-CYCLOHEXANONE-2-ACETATE
    26468
    KTB    		 0 C23 H39 N O20 InChI=1S/C23H39NO20/c25-2
    -7(30)12(32)18-11(24-10(3
    1)5-28)6(29)1-23(43-18,22
    (38)39)44-19-13(33)8(3-26
    )41-21(16(19)36)42-17-9(4
    -27)40-20(37)15(35)14(17)
    34/h6-9,11-21,25-30,32-37
    H,1-5H2,(H,24,31)(H,38,39
    )/t6-,7+,8+,9+,11+,12+,13
    -,14+,15+,16+,17+,18+,19-
    ,20+,21-,23-/m0/s1;
    FGYWXADXUBZTCC-RRDLSPBXSA-N    		 C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O[C@
    H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[
    C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)[
    C@@H]([C@@H](CO)O)O)NC(=O)CO)O; C1C(C(C(
    OC1(C(=O)O)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O
    )O)CO)CO)O)C(C(CO)O)O)NC(=O)CO)O; OC[CH]
    (O)[CH](O)[CH]1O[C](C[CH](O)[CH]1NC(=O)C
    O)(O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH]
    (O)[CH](O)[CH](O)O[CH]3CO)[CH]2O)C(O)=O;
    OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](C[C@H
    ](O)[C@H]1NC(=O)CO)(O[C@H]2[C@@H](O)[C@@
    H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C
    @H](O)O[C@@H]3CO)[C@@H]2O)C(O)=O    		 NeuGc GM3
    26469
    KTC
    CHEMBL1994343    		 4 C18 H34 O3 InChI=1S/C18H34O3/c1-2-3-
    4-5-8-11-14-17(19)15-12-9
    -6-7-10-13-16-18(20)21/h2
    -16H2,1H3,(H,20,21);
    BGKROBBCCGUUCF-UHFFFAOYSA-N    		 CCCCCCCCC(=O)CCCCCCCCC(=O)O; CCCCCCCCC(=
    O)CCCCCCCCC(O)=O; O=C(O)CCCCCCCCC(=O)CCC
    CCCCC    		 10-oxooctadecanoic acid
    26470
    KTD
    CHEMBL2325183
    ZINC000095580884    		 1 C15 H12 N4 O2 S InChI=1S/C15H12N4O2S/c20-
    13(10-4-2-1-3-5-10)9-16-1
    5(21)17-11-6-7-12-14(8-11
    )22-19-18-12/h1-8H,9H2,(H
    2,16,17,21);
    PKHSKYFMULMNOC-UHFFFAOYSA-N    		 O=C(NCC(=O)c1ccccc1)Nc2ccc3nnsc3c2; O=C(
    c1ccccc1)CNC(=O)Nc2ccc3nnsc3c2; c1ccc(cc
    1)C(=O)CNC(=O)Nc2ccc3c(c2)snn3    		 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea
    26471
    KTE    		 2 C10 H20 O9 InChI=1S/C10H20O9/c11-1-5
    (14)6(15)3-18-10(4-13)9(1
    7)8(16)7(2-12)19-10/h5-9,
    11-17H,1-4H2/t5-,6+,7+,8+
    ,9-,10+/m0/s1;
    CPODZCVBMHISBV-NSTDSTDXSA-N    		 C(C1C(C(C(O1)(CO)OCC(C(CO)O)O)O)O)O; C([
    C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@H]([
    C@H](CO)O)O)O)O)O; OC[CH](O)[CH](O)CO[C]
    1(CO)O[CH](CO)[CH](O)[CH]1O; OC[C@H](O)[
    C@H](O)CO[C@]1(CO)O[C@H](CO)[C@@H](O)[C@
    @H]1O    		 (2~{S},3~{R})-4-[(2~{R},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxybutane-1,2,3-triol
    26472
    KTF    		 2 C24 H25 N5 O2 InChI=1S/C24H25N5O2/c25-1
    3-16-10-11-28(15-16)24(31
    )20-14-26-29-22(30)12-21(
    27-23(20)29)19-8-6-18(7-9
    -19)17-4-2-1-3-5-17/h6-9,
    12,14,16-17,27H,1-5,10-11
    ,15H2/t16-/m0/s1;
    DGPFXAYXGFCGMH-INIZCTEOSA-N    		 N#CC1CCN(C1)C(=O)c1cnn2C(=O)C=C(Nc12)c1c
    cc(cc1)C1CCCCC1; O=C1C=C(Nc2n1ncc2C(=O)N
    3CC[CH](C3)C#N)c4ccc(cc4)C5CCCCC5; O=C1C
    =C(Nc2n1ncc2C(=O)N3CC[C@H](C3)C#N)c4ccc(
    cc4)C5CCCCC5; c1cc(ccc1C2CCCCC2)C3=CC(=O
    )n4c(c(cn4)C(=O)N5CCC(C5)C#N)N3; c1cc(cc
    c1C2CCCCC2)C3=CC(=O)n4c(c(cn4)C(=O)N5CC[
    C@H](C5)C#N)N3    		 (3R)-1-[(8S)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile
    26473
    KTG    		 20 C17 H16 N2 O3 InChI=1S/C17H16N2O3/c20-1
    2-8-6-11(7-9-12)3-2-10-18
    -14-5-1-4-13-15(14)17(22)
    19-16(13)21/h1,4-9,18,20H
    ,2-3,10H2,(H,19,21,22);
    ZVCRTIXCBWXHPP-UHFFFAOYSA-N    		 C(CCNc2cccc1C(=O)NC(c12)=O)c3ccc(cc3)O;
    c1cc2c(c(c1)NCCCc3ccc(cc3)O)C(=O)NC2=O;
    Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)cc1    		 4-{[3-(4-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
    26474
    KTH    		 0 C4 H3 N O S InChI=1S/C4H3NOS/c6-3-4-5
    -1-2-7-4/h1-3H;
    ZGTFNNUASMWGTM-UHFFFAOYSA-N    		 O=Cc1sccn1; O=Cc1nccs1; c1csc(n1)C=O 2-KETOTHIAZOLE
    26475
    KTI    		 1 C16 H14 Cl2 N2 O4 S InChI=1S/C16H14Cl2N2O4S/c
    1-24-12-6-7-15(19-9-12)20
    -16(21)8-14(18)25(22,23)1
    0-11-4-2-3-5-13(11)17/h2-
    9H,10H2,1H3,(H,19,20,21)/
    b14-8-;
    BHUCHFWWYNHHHM-ZSOIEALJSA-N    		 COc1ccc(nc1)NC(=O)/C=C(\S(=O)(=O)Cc2cccc
    c2Cl)/Cl; COc1ccc(NC(=O)\C=C(Cl)/[S](=O)
    (=O)Cc2ccccc2Cl)nc1; COc1ccc(NC(=O)C=C(C
    l)[S](=O)(=O)Cc2ccccc2Cl)nc1; COc1ccc(nc
    1)NC(=O)C=C(S(=O)(=O)Cc2ccccc2Cl)Cl    		 (E)-3-chloranyl-3-[(2-chlorophenyl)methylsulfonyl]-N-(5-methoxypyridin-2-yl)prop-2-enamide;
    (E)-2,3-dichloro-3-[(2-chlorophenyl)methylsulfonyl]-N-(6-methoxypyridin-2-yl)prop-2-enamide (reacted form of)
    26476
    KTJ
    CHEMBL3806058    		 1 C9 H9 N3 O InChI=1S/C9H9N3O/c10-9-8(
    5-11-12-9)6-1-3-7(13)4-2-
    6/h1-5,13H,(H3,10,11,12);
    WRERTDQKTDJJIZ-UHFFFAOYSA-N    		 Nc1n[nH]cc1c2ccc(O)cc2; n2c(N)c(c1ccc(O)
    cc1)cn2; c1cc(ccc1c2c[nH]nc2N)O    		 4-(3-amino-1H-pyrazol-4-yl)phenol
    26477
    KTK
    CHEMBL3805955
    ZINC000095920745    		 2 C15 H13 N3 O3 InChI=1S/C15H13N3O3/c16-1
    5-13(8-1-3-9(19)4-2-8)14(
    17-18-15)11-6-5-10(20)7-1
    2(11)21/h1-7,19-21H,(H3,1
    6,17,18);
    QJXCNANYVSBOBZ-UHFFFAOYSA-N    		 Nc1n[nH]c(c2ccc(O)cc2O)c1c3ccc(O)cc3; c1
    cc(ccc1c2c([nH]nc2N)c3ccc(cc3O)O)O; Oc3c
    cc(c2c(c1ccc(O)cc1)c(nn2)N)c(O)c3    		 4-[3-amino-4-(4-hydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
    26478
    KTL    		 3 C12 H24 O12 S2 InChI=1S/C12H24O12S2/c13-
    1-5(15)10(19)11(20)12(24-
    26(21,22)23)7(17)4-25-3-6
    (16)9(18)8(25)2-14/h5-20H
    ,1-4H2/t5-,6+,7+,8+,9-,10
    +,11+,12+,25-/m0/s1;
    OMKXVFDVAGCPBS-QTIKZJLFSA-N    		 C1C(C(C([S+]1CC(C(C(C(C(CO)O)O)O)OS(=O)(
    =O)[O-])O)CO)O)O; C1[C@H]([C@@H]([C@H]([
    S@@+]1C[C@H]([C@H]([C@@H]([C@@H]([C@H](C
    O)O)O)O)OS(=O)(=O)[O-])O)CO)O)O; OC[CH](
    O)[CH](O)[CH](O)[CH](O[S]([O-])(=O)=O)[C
    H](O)C[S+]1C[CH](O)[CH](O)[CH]1CO; OC[C@
    H](O)[C@@H](O)[C@@H](O)[C@H](O[S]([O-])(
    =O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[
    C@H]1CO    		 (1S,2R,3R,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate
    26479
    KTM    		 14 C15 H12 N2 O3 InChI=1S/C15H12N2O3/c18-1
    2-7-2-1-4-9(12)8-16-11-6-
    3-5-10-13(11)15(20)17-14(
    10)19/h1-7,16,18H,8H2,(H,
    17,19,20);
    LGIZVMOUWUZRKO-UHFFFAOYSA-N    		 c21cccc(c1C(NC2=O)=O)NCc3c(cccc3)O; c1cc
    c(c(c1)CNc2cccc3c2C(=O)NC3=O)O; Oc1ccccc
    1CNc2cccc3C(=O)NC(=O)c23    		 4-{[(2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
    26480
    KTN
    CHEMBL319160
    ZINC000003872994    		 2 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-JYFHCDHNSA-N    		 CC(=O)N1CCN(CC1)c2ccc(OC[CH]3CO[C](Cn4cc
    nc4)(O3)c5ccc(Cl)cc5Cl)cc2; CC(=O)N1CCN(
    CC1)c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(O3)c5
    ccc(Cl)cc5Cl)cc2; CC(=O)N1CCN(CC1)c2ccc(
    cc2)OC[C@H]3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl
    )Cl; CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O
    3)(Cn4ccnc4)c5ccc(cc5Cl)Cl; O=C(N5CCN(c4
    ccc(OCC1OC(OC1)(c2ccc(Cl)cc2Cl)Cn3cncc3)
    cc4)CC5)C    		 CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZINE;
    KETOCONAZOLE
    26481
    KTO
    ZINC000584905597    		 1 C19 H25 N3 O5 InChI=1S/C19H25N3O5/c20-1
    5(17(24)25)10-19(14-6-1-2
    -7-16(14)21-18(19)26)27-2
    2-11-4-3-5-12(22)9-13(23)
    8-11/h1-2,6-7,11-12,15,18
    ,21,26H,3-5,8-10,20H2,(H,
    24,25)/t11-,12+,15-,18+,1
    9-/m0/s1;
    DAGIMLIXPYMDAL-UMJFATCLSA-N    		 c1ccc2c(c1)C(C(N2)O)(CC(C(=O)O)N)ON3C4CC
    CC3CC(=O)C4; N[CH](C[C]1(ON2[CH]3CCC[CH]
    2CC(=O)C3)[CH](O)Nc4ccccc14)C(O)=O; N[C@
    @H](C[C@@]1(ON2[C@H]3CCC[C@@H]2CC(=O)C3)
    [C@@H](O)Nc4ccccc14)C(O)=O; c1ccc2c(c1)[
    C@]([C@H](N2)O)(C[C@@H](C(=O)O)N)ON3[C@@
    H]4CCC[C@H]3CC(=O)C4    		 (2~{S})-2-azanyl-3-[(2~{R},3~{S})-2-oxidanyl-3-[[(1~{S},5~{R})-3-oxidanylidene-9-azabicyclo[3.3.1]nonan-9-yl]oxy]-1,2-dihydroindol-3-yl]propanal
    26482
    KTP
    DB02360
    ZINC000002047839    		 2 C22 H17 O4 P InChI=1S/C22H17O4P/c23-21
    (18-13-12-15-6-1-2-8-17(1
    5)14-18)22(27(24,25)26)20
    -11-5-9-16-7-3-4-10-19(16
    )20/h1-14,22H,(H2,24,25,2
    6)/t22-/m1/s1;
    OFHMUASCSJJNNA-JOCHJYFZSA-N    		 c1ccc2cc(ccc2c1)C(=O)[C@@H](c3cccc4c3ccc
    c4)P(=O)(O)O; c1ccc2cc(ccc2c1)C(=O)C(c3c
    ccc4c3cccc4)P(=O)(O)O; O=C(c2cc1ccccc1cc
    2)C(c4cccc3ccccc34)P(=O)(O)O; O[P](O)(=O
    )[CH](C(=O)c1ccc2ccccc2c1)c3cccc4ccccc34
    ; O[P](O)(=O)[C@@H](C(=O)c1ccc2ccccc2c1)
    c3cccc4ccccc34    		 (2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL-2-OXO-ETHYL)-PHOSPHONIC ACID;
    BIS-NAPTHYL BETA-KETOPHOSPHONIC ACID
    26483
    KTQ    		 1 C22 H20 N4 O3 InChI=1S/C22H20N4O3/c1-29
    -19-11-5-16(6-12-19)13-14
    -23-22-21(24-20-4-2-3-15-
    25(20)22)17-7-9-18(10-8-1
    7)26(27)28/h2-12,15,23H,1
    3-14H2,1H3;
    YJYNKUFASFWVSL-UHFFFAOYSA-N    		 COc1ccc(CCNc2n3ccccc3nc2c4ccc(cc4)[N+]([
    O-])=O)cc1; COc1ccc(cc1)CCNc2c(nc3n2cccc
    3)c4ccc(cc4)[N+](=O)[O-]    		 ~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
    26484
    KTR
    CHEMBL1619630
    ZINC000000002279    		 2 C15 H13 N O3 InChI=1S/C15H13NO3/c17-14
    (10-4-2-1-3-5-10)13-7-6-1
    2-11(15(18)19)8-9-16(12)1
    3/h1-7,11H,8-9H2,(H,18,19
    )/t11-/m1/s1;
    OZWKMVRBQXNZKK-LLVKDONJSA-N    		 c1ccc(cc1)C(=O)c2ccc3n2CC[C@H]3C(=O)O; O
    C(=O)[CH]1CCn2c1ccc2C(=O)c3ccccc3; c1ccc
    (cc1)C(=O)c2ccc3n2CCC3C(=O)O; OC(=O)[C@@
    H]1CCn2c1ccc2C(=O)c3ccccc3; O=C(O)C3c2cc
    c(C(=O)c1ccccc1)n2CC3    		 (1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;
    Ketorolac
    26485
    KTU
    ZINC000098209088    		 1 C11 H16 O7 InChI=1S/C11H16O7/c1-2-3-
    17-11(10(15)16)5-7(13)4-9
    (18-11)8(14)6-12/h2,4,7-8
    ,12-14H,1,3,5-6H2,(H,15,1
    6)/t7-,8+,11+/m0/s1;
    SDKKPKVWEQUWPM-VAOFZXAKSA-N    		 C=CCO[C@@]1(C[C@H](C=C(O1)[C@@H](CO)O)O)
    C(=O)O; C=C\COC1(C(O)=O)OC(C(CO)O)=CC(C1
    )O; OC[C@@H](O)C1=C[C@H](O)C[C@@](OCC=C)
    (O1)C(O)=O; OC[CH](O)C1=C[CH](O)C[C](OCC
    =C)(O1)C(O)=O; C=CCOC1(CC(C=C(O1)C(CO)O)
    O)C(=O)O    		 prop-2-en-1-yl 3,5-dideoxy-alpha-D-threo-oct-5-en-2-ulopyranosidonic acid;
    prop-2-en-1-yl 3,5-dideoxy-alpha-D-threo-oct-5-en-2-ulosidonic acid;
    prop-2-en-1-yl 3,5-dideoxy-D-threo-oct-5-en-2-ulosidonic acid;
    prop-2-en-1-yl 3,5-dideoxy-threo-oct-5-en-2-ulosidonic acid
    26486
    KTV    		 5 C15 H12 N2 O3 InChI=1S/C15H12N2O3/c18-1
    0-4-1-3-9(7-10)8-16-12-6-
    2-5-11-13(12)15(20)17-14(
    11)19/h1-7,16,18H,8H2,(H,
    17,19,20);
    XKXCBNSHVAFYGP-UHFFFAOYSA-N    		 c1cc(cc(c1)O)CNc2cccc3c2C(=O)NC3=O; Oc1c
    ccc(CNc2cccc3C(=O)NC(=O)c23)c1; C1(=O)c2
    c(C(N1)=O)cccc2NCc3cc(O)ccc3    		 4-{[(3-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
    26487
    KTW    		 3 C9 H7 Cl N2 S InChI=1S/C9H7ClN2S/c10-6-
    2-1-3-7-5(6)4-8(13-7)9(11
    )12/h1-4H,(H3,11,12);
    AUJLCQAASPMATD-UHFFFAOYSA-N    		 c1cc2c(cc(s2)C(=N)N)c(c1)Cl; NC(=N)c1sc2
    cccc(Cl)c2c1; [H]/N=C(\c1cc2c(s1)cccc2Cl
    )/N    		 4-chloranyl-1-benzothiophene-2-carboximidamide
    26488
    KTY
    CHEMBL556
    DB00746
    ZINC000003830635    		 1 C25 H48 N6 O8 InChI=1S/C25H48N6O8/c1-21
    (32)29(37)18-9-3-6-16-27-
    22(33)12-14-25(36)31(39)2
    0-10-4-7-17-28-23(34)11-1
    3-24(35)30(38)19-8-2-5-15
    -26/h37-39H,2-20,26H2,1H3
    ,(H,27,33)(H,28,34);
    UBQYURCVBFRUQT-UHFFFAOYSA-N    		 CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(
    =O)CCC(=O)N(O)CCCCCN; C(CCCNC(CCC(N(CCCC
    CNC(CCC(=O)N(O)CCCCCN)=O)O)=O)=O)CN(O)C(
    C)=O; CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN
    C(=O)CCC(=O)N(CCCCCN)O)O)O    		 desferrioxamine B;
    N~4~-{5-[acetyl(hydroxy)amino]pentyl}-N~1~-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N~1~-hydr oxybutanediamide
    26489
    KTZ
    CHEMBL3318920
    ZINC000222801138    		 4 C20 H19 N5 InChI=1S/C20H19N5/c1-25(2
    )19-16-15(13-9-5-3-6-10-1
    3)17(14-11-7-4-8-12-14)22
    -18(16)23-20(21)24-19/h3-
    12H,1-2H3,(H3,21,22,23,24
    );
    DDOAMBAFKLSUFY-UHFFFAOYSA-N    		 n1c3c(c(nc1N)N(C)C)c(c(c2ccccc2)n3)c4ccc
    cc4; CN(C)c1nc(N)nc2[nH]c(c3ccccc3)c(c4c
    cccc4)c12; CN(C)c1c2c(c([nH]c2nc(n1)N)c3
    ccccc3)c4ccccc4    		 N4,N4-dimethyl-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
    26490
    KU0    		 2 C23 H21 Cl2 N5 O6 S InChI=1S/C23H21Cl2N5O6S/c
    24-14-11-26-12-15(25)17(1
    4)23(34)30-9-4-7-16(30)20
    -28-18(19(31)22(33)29-20)
    21(32)27-8-10-37(35,36)13
    -5-2-1-3-6-13/h1-3,5-6,11
    -12,16,31H,4,7-10H2,(H,27
    ,32)(H,28,29,33)/t16-/m0/
    s1;
    YFLBJSGKKSRTGS-INIZCTEOSA-N    		 OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(Cl)cn
    cc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4; OC1=C
    (N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(Cl)cncc3
    Cl)C(=O)NCC[S](=O)(=O)c4ccccc4; c1ccc(cc
    1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)C3CC
    CN3C(=O)c4c(cncc4Cl)Cl)O; c1(Cl)cncc(c1C
    (N4CCCC4C=3NC(C(O)=C(C(=O)NCCS(c2ccccc2)
    (=O)=O)N=3)=O)=O)Cl; c1ccc(cc1)S(=O)(=O)
    CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=
    O)c4c(cncc4Cl)Cl)O    		 2-[(2S)-1-(3,5-dichloropyridine-4-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide
    26491
    KU1    		 1 C11 H9 N3 O4 InChI=1S/C11H9N3O4/c15-8(
    16)5-12-11(18)9-10(17)6-3
    -1-2-4-7(6)13-14-9/h1-4H,
    5H2,(H,12,18)(H,13,17)(H,
    15,16);
    WSQQFPKJCSYPLX-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C(=NN2)C(=O)NCC(=O)O; C(
    =O)(O)CNC(=O)C=2C(c1ccccc1NN=2)=O; OC(=O
    )CNC(=O)C1=NNc2ccccc2C1=O    		 N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine
    26492
    KU2    		 2 C25 H25 Cl N4 O5 S InChI=1S/C25H25ClN4O5S/c2
    6-17-9-4-5-11-19(17)36-15
    -20(31)30-13-6-10-18(30)2
    3-28-21(22(32)25(34)29-23
    )24(33)27-12-14-35-16-7-2
    -1-3-8-16/h1-5,7-9,11,18,
    32H,6,10,12-15H2,(H,27,33
    )(H,28,29,34)/t18-/m0/s1;
    SAJTUABEFGSMCM-SFHVURJKSA-N    		 c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@
    H]3CCCN3C(=O)CSc4ccccc4Cl)O; OC1=C(N=C(N
    C1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)
    NCCOc4ccccc4; C(CSc1c(cccc1)Cl)(N4C(C=3N
    C(C(=C(C(=O)NCCOc2ccccc2)N=3)O)=O)CCC4)=
    O; c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C
    3CCCN3C(=O)CSc4ccccc4Cl)O; OC1=C(N=C(NC1
    =O)[CH]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCCO
    c4ccccc4    		 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4 -carboxamide;
    SRI-30023
    26493
    KU3    		 4 C19 H17 F N2 O3 InChI=1S/C19H17FN2O3/c1-1
    0(2)14-6-15(17(23)16-7-21
    -25-18(14)16)19(24)22-8-1
    1-3-4-13(20)5-12(11)9-22/
    h3-7,10,23H,8-9H2,1-2H3;
    XKVXUSFQFBIYEQ-UHFFFAOYSA-N    		 CC(C)c1cc(c(c2c1onc2)O)C(=O)N3Cc4ccc(cc4
    C3)F; CC(C)c3cc(C(N1Cc2c(C1)ccc(c2)F)=O)
    c(O)c4c3onc4; CC(C)c1cc(c(O)c2cnoc12)C(=
    O)N3Cc4ccc(F)cc4C3    		 (5-fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7-yl)methanone;
    (5-fluoro-1,3-dihydro-2H-isoindol-2-yl)[4-hydroxy-7-(propan-2-yl)-1,2-benzoxazol-5-yl]methanone
    26494
    KU4    		 2 C26 H27 Cl N4 O5 InChI=1S/C26H27ClN4O5/c27
    -19-10-5-4-7-17(19)12-13-
    21(32)31-15-6-11-20(31)24
    -29-22(23(33)26(35)30-24)
    25(34)28-14-16-36-18-8-2-
    1-3-9-18/h1-5,7-10,20,33H
    ,6,11-16H2,(H,28,34)(H,29
    ,30,35)/t20-/m0/s1;
    KNLWMGHUBQQSMB-FQEVSTJZSA-N    		 C2(=O)C(O)=C(C(=O)NCCOc1ccccc1)N=C(N2)C3
    CCCN3C(CCc4c(cccc4)Cl)=O; c1ccc(cc1)OCCN
    C(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)CCc4cc
    ccc4Cl)O; c1ccc(cc1)OCCNC(=O)C2=C(C(=O)N
    C(=N2)[C@@H]3CCCN3C(=O)CCc4ccccc4Cl)O; O
    C1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CCc3ccccc3
    Cl)C(=O)NCCOc4ccccc4; OC1=C(N=C(NC1=O)[C
    @@H]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4c
    cccc4    		 2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
    26495
    KU5    		 2 C25 H25 Cl N4 O6 S2 InChI=1S/C25H25ClN4O6S2/c
    26-17-9-4-5-11-19(17)37-1
    5-20(31)30-13-6-10-18(30)
    23-28-21(22(32)25(34)29-2
    3)24(33)27-12-14-38(35,36
    )16-7-2-1-3-8-16/h1-5,7-9
    ,11,18,32H,6,10,12-15H2,(
    H,27,33)(H,28,29,34)/t18-
    /m0/s1;
    QBUADGUVTJBDDK-SFHVURJKSA-N    		 C=2(NC(C(=C(C(=O)NCCS(c1ccccc1)(=O)=O)N=
    2)O)=O)C3CCCN3C(CSc4ccccc4Cl)=O; c1ccc(c
    c1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)C3C
    CCN3C(=O)CSc4ccccc4Cl)O; OC1=C(N=C(NC1=O
    )[CH]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCC[S]
    (=O)(=O)c4ccccc4; c1ccc(cc1)S(=O)(=O)CCN
    C(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)C
    Sc4ccccc4Cl)O; OC1=C(N=C(NC1=O)[C@@H]2CC
    CN2C(=O)CSc3ccccc3Cl)C(=O)NCC[S](=O)(=O)
    c4ccccc4    		 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide;
    SRI-30024
    26496
    KU6    		 2 C15 H15 Cl N4 O2 InChI=1S/C15H15ClN4O2/c16
    -9-1-4-13-12(7-9)11(5-6-2
    2-13)14(21)18-15-19-17-8-
    20(15)10-2-3-10/h1,4,7-8,
    10-11H,2-3,5-6H2,(H,18,19
    ,21)/t11-/m1/s1;
    MMSFMHOFPDOWCH-LLVKDONJSA-N    		 c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3nncn3C4CC4;
    Clc1ccc2OCC[CH](C(=O)Nc3nncn3C4CC4)c2c1;
    c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3nncn3C
    4CC4; Clc1ccc2OCC[C@@H](C(=O)Nc3nncn3C4C
    C4)c2c1; Clc1ccc2OCCC(c2c1)C(=O)Nc1nncn1
    C1CC1    		 (4R)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    26497
    KU7    		 1 C25 H25 F N4 O6 InChI=1S/C25H25FN4O6/c26-
    17-9-4-5-11-19(17)36-15-2
    0(31)30-13-6-10-18(30)23-
    28-21(22(32)25(34)29-23)2
    4(33)27-12-14-35-16-7-2-1
    -3-8-16/h1-5,7-9,11,18,32
    H,6,10,12-15H2,(H,27,33)(
    H,28,29,34)/t18-/m0/s1;
    JUQCRNPUGAGYNP-SFHVURJKSA-N    		 OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)COc3ccccc
    3F)C(=O)NCCOc4ccccc4; C=2(NC(C(=C(C(=O)N
    CCOc1ccccc1)N=2)O)=O)C3CCCN3C(COc4c(cccc
    4)F)=O; c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(
    =N2)[C@@H]3CCCN3C(=O)COc4ccccc4F)O; OC1=
    C(N=C(NC1=O)[C@@H]2CCCN2C(=O)COc3ccccc3F
    )C(=O)NCCOc4ccccc4; c1ccc(cc1)OCCNC(=O)C
    2=C(C(=O)NC(=N2)C3CCCN3C(=O)COc4ccccc4F)
    O    		 2-{(2S)-1-[(2-fluorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
    26498
    KU8
    CHEMBL380648
    DB08058
    ZINC000003821234    		 1 C21 H21 F N4 O2 InChI=1S/C21H21FN4O2/c22-
    18-7-6-14(12-17(18)21(28)
    26-10-3-8-23-9-11-26)13-1
    9-15-4-1-2-5-16(15)20(27)
    25-24-19/h1-2,4-7,12,23H,
    3,8-11,13H2,(H,25,27);
    HGEPGGJUGUMFHT-UHFFFAOYSA-N    		 Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CC
    CNCC4; O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC(
    =O)c3ccccc34; c1ccc2c(c1)C(=NNC2=O)Cc3cc
    c(c(c3)C(=O)N4CCCNCC4)F    		 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
    26499
    KU9    		 1 C26 H25 Cl N4 O4 S InChI=1S/C26H25ClN4O4S/c2
    7-18-8-3-4-10-20(18)36-14
    -21(32)31-11-5-9-19(31)24
    -29-22(23(33)26(35)30-24)
    25(34)28-17-12-15-6-1-2-7
    -16(15)13-17/h1-4,6-8,10,
    17,19,33H,5,9,11-14H2,(H,
    28,34)(H,29,30,35)/t19-/m
    0/s1;
    UWHPAPZFSVMNKS-IBGZPJMESA-N    		 OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CSc3ccccc
    3Cl)C(=O)NC4Cc5ccccc5C4; C3(=O)C(O)=C(C(
    =O)NC2Cc1ccccc1C2)N=C(N3)C4CCCN4C(CSc5c(
    cccc5)Cl)=O; c1ccc2c(c1)CC(C2)NC(=O)C3=C
    (C(=O)NC(=N3)[C@@H]4CCCN4C(=O)CSc5ccccc5
    Cl)O; c1ccc2c(c1)CC(C2)NC(=O)C3=C(C(=O)N
    C(=N3)C4CCCN4C(=O)CSc5ccccc5Cl)O; OC1=C(
    N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)
    C(=O)NC4Cc5ccccc5C4    		 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide
    26500
    KUA
    CHEMBL4449818    		 2 C22 H21 N3 O4 InChI=1S/C22H21N3O4/c26-2
    0(24-11-13-25(14-12-24)21
    (27)22(28)9-10-22)16-7-5-
    15(6-8-16)19-23-17-3-1-2-
    4-18(17)29-19/h1-8,28H,9-
    14H2;
    FGXGECPNCZCUAJ-UHFFFAOYSA-N    		 OC1(CC1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)c4
    oc5ccccc5n4; C1N(CCN(C1)C(c4ccc(c3nc2c(c
    ccc2)o3)cc4)=O)C(C5(CC5)O)=O; c1ccc2c(c1
    )nc(o2)c3ccc(cc3)C(=O)N4CCN(CC4)C(=O)C5(
    CC5)O    		 {4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone
    26501
    KUB
    CHEMBL4580996    		 2 C17 H13 Cl F3 N3 O2 S2 InChI=1S/C17H13ClF3N3O2S2
    /c1-9(11-4-10(19)2-3-13(1
    1)20)23-15-6-14(21)16(5-1
    2(15)18)28(25,26)24-17-7-
    27-8-22-17/h2-9,23-24H,1H
    3/t9-/m0/s1;
    KLWKJFRXLGLTIH-VIFPVBQESA-N    		 CC(c1cc(ccc1F)F)Nc2cc(c(cc2Cl)S(=O)(=O)N
    c3cscn3)F; C[C@@H](c1cc(ccc1F)F)Nc2cc(c(
    cc2Cl)S(=O)(=O)Nc3cscn3)F; C[CH](Nc1cc(F
    )c(cc1Cl)[S](=O)(=O)Nc2cscn2)c3cc(F)ccc3
    F; C[C@H](Nc1cc(F)c(cc1Cl)[S](=O)(=O)Nc2
    cscn2)c3cc(F)ccc3F    		 4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
    26502
    KUC    		 2 C24 H14 F2 N2 O3 InChI=1S/C24H14F2N2O3/c25
    -18-6-4-15-10-27(12-17(15
    )8-18)24(31)19-9-14(5-7-2
    2(19)29)23(30)28-11-16-2-
    1-3-21(26)20(16)13-28/h1-
    13,29H;
    NDSVVWMRIUKJHF-UHFFFAOYSA-N    		 c1cc2cn(cc2c(c1)F)C(=O)c3ccc(c(c3)C(=O)n
    4cc5ccc(cc5c4)F)O; c3(C(=O)n1cc2c(c1)ccc
    (c2)F)c(O)ccc(c3)C(n4cc5c(c4)c(ccc5)F)=O
    ; Oc1ccc(cc1C(=O)n2cc3ccc(F)cc3c2)C(=O)n
    4cc5cccc(F)c5c4    		 [5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-fluoro-2H-isoindol-2-yl)methanone
    26503
    KUD    		 5 C14 H16 O3 InChI=1S/C14H16O3/c15-13(
    16)9-11-7-4-8-12(11)14(17
    )10-5-2-1-3-6-10/h1-3,5-6
    ,11-12H,4,7-9H2,(H,15,16)
    /t11-,12+/m0/s1;
    NMNCOSWJMSHIOO-NWDGAFQWSA-N    		 c1ccc(cc1)C(=O)C2CCCC2CC(=O)O; c1ccc(cc1
    )C(=O)[C@@H]2CCC[C@H]2CC(=O)O; OC(=O)C[C
    @@H]1CCC[C@H]1C(=O)c2ccccc2; OC(=O)C[CH]
    1CCC[CH]1C(=O)c2ccccc2; C2CCC(C(=O)c1ccc
    cc1)C2CC(O)=O    		 [(1S,2R)-2-(benzenecarbonyl)cyclopentyl]acetic acid
    26504
    KUE
    CHEMBL4529904    		 4 C24 H28 N4 O5 S InChI=1S/C24H28N4O5S/c1-3
    3-22-12-11-17(34(31,32)28
    -13-7-3-2-4-8-14-28)15-21
    (22)25-23(29)16-20-18-9-5
    -6-10-19(18)24(30)27-26-2
    0/h5-6,9-12,15H,2-4,7-8,1
    3-14,16H2,1H3,(H,25,29)(H
    ,27,30);
    ZQSQGRGBMUBDMZ-UHFFFAOYSA-N    		 COc1ccc(cc1NC(=O)CC2=NNC(=O)c3c2cccc3)S(
    =O)(=O)N4CCCCCCC4; COc1ccc(cc1NC(=O)CC2=
    NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCCC4    		 ~{N}-[5-(azocan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
    26505
    KUF
    ZINC000034628558    		 4 C10 H9 N O InChI=1S/C10H9NO/c1-7-2-3
    -8-4-5-11-10(12)9(8)6-7/h
    2-6H,1H3,(H,11,12);
    ZLTCEYHTNOZGIS-UHFFFAOYSA-N    		 Cc1ccc2c(c1)C(=O)NC=C2; Cc1ccc2C=CNC(=O)
    c2c1    		 7-METHYL-2H-ISOQUINOLIN-1-ONE
    26506
    KUG    		 4 C14 H16 O3 InChI=1S/C14H16O3/c15-13(
    16)9-11-7-4-8-12(11)14(17
    )10-5-2-1-3-6-10/h1-3,5-6
    ,11-12H,4,7-9H2,(H,15,16)
    /t11-,12+/m1/s1;
    NMNCOSWJMSHIOO-NEPJUHHUSA-N    		 c1ccc(cc1)C(=O)C2CCCC2CC(=O)O; OC(=O)C[C
    @H]1CCC[C@@H]1C(=O)c2ccccc2; OC(=O)C[CH]
    1CCC[CH]1C(=O)c2ccccc2; C2CCC(C(c1ccccc1
    )=O)C2CC(O)=O; c1ccc(cc1)C(=O)[C@H]2CCC[
    C@@H]2CC(=O)O    		 [(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid
    26507
    KUH
    CHEMBL4780011    		 1 C22 H29 N3 O5 S InChI=1S/C22H29N3O5S/c1-5
    -25(6-2)31(28,29)15-11-12
    -19(30-4)17(13-15)24-22(2
    7)21-16-9-7-8-10-18(26)20
    (16)14(3)23-21/h11-13,23H
    ,5-10H2,1-4H3,(H,24,27);
    DLOWILGTRNUHPQ-UHFFFAOYSA-N    		 CCN(CC)S(=O)(=O)c1ccc(c(c1)NC(=O)c2c3c(c
    ([nH]2)C)C(=O)CCCC3)OC; CCN(CC)[S](=O)(=
    O)c1ccc(OC)c(NC(=O)c2[nH]c(C)c3C(=O)CCCC
    c23)c1    		 ~{N}-[5-(diethylsulfamoyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
    26508
    KUI    		 2 C16 H12 F3 N3 O3 InChI=1S/C16H12F3N3O3/c1-
    2-25-15(24)11-8-20-22-13(
    23)7-12(21-14(11)22)9-3-5
    -10(6-4-9)16(17,18)19/h3-
    8,21H,2H2,1H3;
    TWBQZWQWRZJYPA-UHFFFAOYSA-N    		 CCOC(=O)c1cnn2c1NC(=CC2=O)c3ccc(cc3)C(F)
    (F)F; FC(F)(F)c1ccc(cc1)C1=CC(=O)n2ncc(c
    2N1)C(=O)OCC; CCOC(=O)c1cnn2C(=O)C=C(Nc1
    2)c3ccc(cc3)C(F)(F)F    		 ethyl (8S)-7-oxo-5-[4-(trifluoromethyl)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
    26509
    KUJ    		 2 C35 H54 O8 InChI=1S/C35H54O8/c1-19(1
    1-13-26(37)14-12-21(3)32-
    22(4)16-29(42-32)24(6)40-
    7)15-25(17-36)34-27-10-8-
    9-20(2)30(27)23(5)33(43-3
    4)31-28(38)18-41-35(31)39
    /h12,14-15,19-24,26-27,29
    -30,32,34,36-37H,8-11,13,
    16-18H2,1-7H3/b14-12+,25-
    15+,33-31+/t19-,20-,21+,2
    2+,23+,24+,26+,27+,29-,30
    -,32+,34-/m1/s1;
    RLWRBBXSBCBSGG-HASGRZBRSA-N    		 CC1CCCC2C1C(C(=C3C(=O)COC3=O)OC2C(=CC(C)
    CCC(C=CC(C)C4C(CC(O4)C(C)OC)C)O)CO)C; C(
    \C(=C/C(C)CCC([C@H]=[C@H]C(C)C1C(CC(O1)C
    (C)OC)C)O)C3C2CCCC(C)C2C(C)/C(O3)=C4/C(=
    O)COC4=O)O; C[C@@H]1CCC[C@H]2[C@H]1[C@@H
    ](/C(=C\3/C(=O)COC3=O)/O[C@@H]2/C(=C/[C@
    H](C)CC[C@@H](/C=C/[C@H](C)[C@H]4[C@H](C
    [C@@H](O4)[C@H](C)OC)C)O)/CO)C; CO[C@@H]
    (C)[C@H]1C[C@H](C)[C@@H](O1)[C@@H](C)\C=
    C\[C@@H](O)CC[C@@H](C)\C=C(/CO)[C@H]2OC(
    \[C@@H](C)[C@H]3[C@H](C)CCC[C@H]23)=C4/C
    (=O)COC4=O; CO[CH](C)[CH]1C[CH](C)[CH](O
    1)[CH](C)C=C[CH](O)CC[CH](C)C=C(CO)[CH]2
    OC([CH](C)[CH]3[CH](C)CCC[CH]23)=C4C(=O)
    COC4=O    		 (3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione
    26510
    KUK    		 2 C16 H18 N12 O5 InChI=1S/C16H18N12O5/c17-
    11-10(13(30)24-15(18)23-1
    1)22-16(33)20-6-1-2-7(19-
    5-6)12(29)21-8(14(31)32)3
    -4-9-25-27-28-26-9/h1-2,5
    ,8,10H,3-4H2,(H,21,29)(H,
    31,32)(H2,20,22,33)(H,25,
    26,27,28)(H4,17,18,23,24,
    30)/t8-,10-/m0/s1;
    AFYCZELCTVXAOG-WPRPVWTQSA-N    		 c1cc(ncc1NC(=O)NC2C(=NC(=NC2=O)N)N)C(=O)
    NC(CCc3[nH]nnn3)C(=O)O; c1cc(ncc1NC(=O)N
    C2C(=NC(=NC2=O)N)N)C(=O)N[C@@H](CCc3[nH]
    nnn3)C(=O)O; NC1=NC(=O)[CH](NC(=O)Nc2ccc
    (nc2)C(=O)N[CH](CCc3[nH]nnn3)C(O)=O)C(=N
    1)N; NC1=NC(=O)[C@@H](NC(=O)Nc2ccc(nc2)C
    (=O)N[C@@H](CCc3[nH]nnn3)C(O)=O)C(=N1)N    		 (2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid;
    TH9028
    26511
    KUL    		 2 C11 H10 F N O4 S InChI=1S/C11H10FNO4S/c1-1
    8(16,17)7-2-3-8(12)9(6-7)
    13-10(14)4-5-11(13)15/h2-
    3,6H,4-5H2,1H3;
    RISNMQBAJMCDFN-UHFFFAOYSA-N    		 CS(=O)(=O)c1ccc(c(c1)N2C(=O)CCC2=O)F; C[
    S](=O)(=O)c1ccc(F)c(c1)N2C(=O)CCC2=O    		 1-(2-fluoranyl-5-methylsulfonyl-phenyl)pyrrolidine-2,5-dione;
    1-(2-Fluoro-5-methylsulfonylphenyl)pyrrole-2,5-dione (reacted form of)
    26512
    KUM
    CHEMBL2163631
    ZINC000095555435    		 4 C21 H19 N3 O4 InChI=1S/C21H19N3O4/c1-26
    -17-8-12(9-18(27-2)20(17)
    28-3)19(25)16-11-23-21(24
    -16)14-10-22-15-7-5-4-6-1
    3(14)15/h4-11,22H,1-3H3,(
    H,23,24);
    WQGVHOVEXMOLOK-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)C(=O)c2cnc([nH]2)c3c[n
    H]c4c3cccc4; COc1cc(cc(OC)c1OC)C(=O)c2[n
    H]c(nc2)c3c[nH]c4ccccc34; c1(c(c(OC)cc(c
    1)C(=O)c2cnc(n2)c4c3ccccc3nc4)OC)OC    		 [2-(1H-indol-3-yl)-1H-imidazol-5-yl](3,4,5-trimethoxyphenyl)methanone
    26513
    KUN    		 2 C17 H18 F N7 O7 InChI=1S/C17H18FN7O7/c18-
    8-3-6(22-10(26)4-7-13(19)
    24-17(20)25-14(7)29)5-21-
    12(8)15(30)23-9(16(31)32)
    1-2-11(27)28/h3,5,9H,1-2,
    4H2,(H,22,26)(H,23,30)(H,
    27,28)(H,31,32)(H5,19,20,
    24,25,29)/t9-/m0/s1;
    ALGPVOJFIGPPPX-VIFPVBQESA-N    		 c1c(cnc(c1F)C(=O)NC(CCC(=O)O)C(=O)O)NC(=
    O)CC2=C(NC(=NC2=O)N)N; NC1=NC(=O)C(=C(N)
    N1)CC(=O)Nc2cnc(c(F)c2)C(=O)N[CH](CCC(O)
    =O)C(O)=O; c1c(cnc(c1F)C(=O)N[C@@H](CCC(
    =O)O)C(=O)O)NC(=O)CC2=C(NC(=NC2=O)N)N; N
    C1=NC(=O)C(=C(N)N1)CC(=O)Nc2cnc(c(F)c2)C
    (=O)N[C@@H](CCC(O)=O)C(O)=O    		 (E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid;
    TH9619
    26514
    KUO    		 1 C32 H42 Cl N3 O6 InChI=1S/C32H42ClN3O6/c1-
    32(2,3)21-36-26-11-10-23(
    33)19-25(26)30(24-8-5-6-9
    -27(24)41-4)42-17-7-14-35
    (20-28(36)37)31(40)34-15-
    12-22(13-16-34)18-29(38)3
    9/h5-6,8-11,19,22,30H,7,1
    2-18,20-21H2,1-4H3,(H,38,
    39)/t30-/m1/s1;
    LXTOPZNQSVXGNW-SSEXGKCCSA-N    		 CC(C)(C)CN1c2ccc(cc2[C@H](OCCCN(CC1=O)C(
    =O)N3CCC(CC3)CC(=O)O)c4ccccc4OC)Cl; COc1
    ccccc1[C@H]2OCCCN(CC(=O)N(CC(C)(C)C)c3cc
    c(Cl)cc23)C(=O)N4CCC(CC4)CC(O)=O; CC(C)(
    C)CN1c2ccc(cc2C(OCCCN(CC1=O)C(=O)N3CCC(C
    C3)CC(=O)O)c4ccccc4OC)Cl; COc1ccccc1[CH]
    2OCCCN(CC(=O)N(CC(C)(C)C)c3ccc(Cl)cc23)C
    (=O)N4CCC(CC4)CC(O)=O    		 2-[1-[[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3-oxidanylidene-9-oxa-2,5-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-5-yl]carbonyl]piperidin-4-yl]ethanoic acid
    26515
    KUP
    CHEMBL19633
    ZINC000000024946    		 2 C13 H16 N4 O2 InChI=1S/C13H16N4O2/c1-18
    -10-4-3-8(6-11(10)19-2)5-
    9-7-16-13(15)17-12(9)14/h
    3-4,6-7H,5H2,1-2H3,(H4,14
    ,15,16,17);
    LDBTVAXGKYIFHO-UHFFFAOYSA-N    		 Nc2ncc(Cc1ccc(c(OC)c1)OC)c(n2)N; COc1ccc
    (cc1OC)Cc2cnc(nc2N)N; COc1ccc(Cc2cnc(N)n
    c2N)cc1OC    		 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
    26516
    KUQ
    CHEMBL4638064    		 1 C15 H18 N2 O5 InChI=1S/C15H18N2O5/c18-7
    -10-11(19)12(20)13(21)14(
    22-10)9-6-16-15(17-9)8-4-
    2-1-3-5-8/h1-6,10-14,18-2
    1H,7H2,(H,16,17)/t10-,11-
    ,12+,13-,14+/m1/s1;
    HSTOUPNMEGVFOM-RGDJUOJXSA-N    		 c1ccc(cc1)c2[nH]cc(n2)C3C(C(C(C(O3)CO)O)
    O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@
    @H]1O)c2c[nH]c(n2)c3ccccc3; c1ccc(cc1)c2
    [nH]cc(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H
    ](O3)CO)O)O)O; OC[CH]1O[CH]([CH](O)[CH](
    O)[CH]1O)c2c[nH]c(n2)c3ccccc3    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol
    26517
    KUR
    CHEMBL5191316    		 2 C28 H29 F N6 O2 InChI=1S/C28H29FN6O2/c1-1
    7-25(31-12-11-30-17)26-24
    (28(37)34-15-18(14-29)16-
    34)27-32-22(13-23(36)35(2
    7)33-26)21-9-7-20(8-10-21
    )19-5-3-2-4-6-19/h7-13,18
    -19,32H,2-6,14-16H2,1H3;
    UNRTVIQQMJRQLZ-UHFFFAOYSA-N    		 Cc1nccnc1c2nn3C(=O)C=C(Nc3c2C(=O)N4CC(CF
    )C4)c5ccc(cc5)C6CCCCC6; FCC1CN(C1)C(=O)c
    1c2NC(=CC(=O)n2nc1c1nccnc1C)c1ccc(cc1)C1
    CCCCC1; Cc1c(nccn1)c2c(c3n(n2)C(=O)C=C(N
    3)c4ccc(cc4)C5CCCCC5)C(=O)N6CC(C6)CF    		 (8S)-5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
    26518
    KUS    		 1 C10 H8 Cl N O2 InChI=1S/C10H8ClNO2/c11-8
    -3-5-9(6-4-8)12-10(14)2-1
    -7-13/h1-7H,(H,12,14)/b2-
    1-;
    YTEPRIVNANIKQZ-UPHRSURJSA-N    		 Clc1ccc(NC(=O)\C=C/C=O)cc1; c1cc(ccc1NC(
    =O)/C=C\C=O)Cl; Clc1ccc(NC(=O)C=CC=O)cc1
    ; c1cc(ccc1NC(=O)C=CC=O)Cl    		 (Z)-N-(4-chlorophenyl)-4-oxidanylidene-but-2-enamide;
    N1-(4-chlorophenyl)-2-butenediamide (reacted form of)
    26519
    KUT    		 0 C35 H63 N3 O12 InChI=1S/C35H63N3O12/c39-
    21-24-49-26-25-47-23-20-3
    7-33(42)29-50-28-27-48-22
    -19-36-31(40)18-17-30(35(
    45)46)38-32(41)15-13-11-9
    -7-5-3-1-2-4-6-8-10-12-14
    -16-34(43)44/h21,30H,1-20
    ,22-29H2,(H,36,40)(H,37,4
    2)(H,38,41)(H,43,44)(H,45
    ,46)/t30-/m0/s1;
    AJSAGMJPNUAXMY-PMERELPUSA-N    		 C(CCCCCCCCC(=O)O)CCCCCCCC(=O)NC(CCC(=O)N
    CCOCCOCC(=O)NCCOCCOCC=O)C(=O)O; OC(=O)CC
    CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCC
    OCC(=O)NCCOCCOCC=O)C(O)=O; OC(=O)CCCCCCC
    CCCCCCCCCC(=O)N[CH](CCC(=O)NCCOCCOCC(=O)
    NCCOCCOCC=O)C(O)=O; C(CCCCCCCCC(=O)O)CCC
    CCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCC
    OCCOCC=O)C(=O)O    		 KUT [2-(2-[2-(2-[2-(Octadecandioyl-gamma-Glu)amino]ethoxy)ethoxy]acetylamino)ethoxy]ethoxy)acetyl]
    26520
    KUU    		 1 C17 H19 Cl N2 O InChI=1S/C17H19ClN2O/c1-1
    1(2)16(13-5-4-6-14(18)9-1
    3)17(21)20-15-10-19-8-7-1
    2(15)3/h4-11,16H,1-3H3,(H
    ,20,21)/t16-/m1/s1;
    AIEXTLCJBMNDNF-MRXNPFEDSA-N    		 Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(C)C
    ; CC(C)[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
    ; Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(C)C; O
    =C(Nc1cnccc1C)C(c1cccc(Cl)c1)C(C)C; CC(C
    )[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2    		 (2R)-2-(3-chlorophenyl)-3-methyl-N-(4-methylpyridin-3-yl)butanamide
    26521
    KUV
    CHEMBL3648680
    ZINC000169699294    		 2 C20 H22 F3 N7 O S InChI=1S/C20H22F3N7OS/c1-
    29-20(30-7-5-10(21)13(24)
    6-8-30)14(9-26-29)27-18(3
    1)16-17(25)32-19(28-16)15
    -11(22)3-2-4-12(15)23/h2-
    4,9-10,13H,5-8,24-25H2,1H
    3,(H,27,31)/t10-,13-/m1/s
    1;
    NHXVGMQFCYBLTL-ZWNOBZJWSA-N    		 Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4
    CC[C@@H](N)[C@H](F)CC4; Cn1c(c(cn1)NC(=O
    )c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@H]([C@@
    H](CC4)F)N; Cn1ncc(NC(=O)c2nc(sc2N)c3c(F
    )cccc3F)c1N4CC[CH](N)[CH](F)CC4; n3(c(c(
    NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(C
    (F)CC4)N)C; Cn1c(c(cn1)NC(=O)c2c(sc(n2)c
    3c(cccc3F)F)N)N4CCC(C(CC4)F)N    		 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
    26522
    KUW    		 7 C24 H27 Cl N4 O5 S InChI=1S/C24H27ClN4O5S/c1
    -15(2)29-24(32)21(22(35(2
    9,33)34)17-6-4-3-5-7-17)2
    7-18-8-10-28(11-9-18)23-1
    9(25)12-16(14-26-23)13-20
    (30)31/h3-7,12,14-15,18,2
    7H,8-11,13H2,1-2H3,(H,30,
    31);
    JSAUQHYJLCPNIF-UHFFFAOYSA-N    		 CC(C)N1C(=O)C(=C(c2ccccc2)[S]1(=O)=O)NC3
    CCN(CC3)c4ncc(CC(O)=O)cc4Cl; CC(C)N1C(=O
    )C(=C(S1(=O)=O)c2ccccc2)NC3CCN(CC3)c4c(c
    c(cn4)CC(=O)O)Cl    		 2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid
    26523
    KUX    		 1 C18 H17 N7 O8 S InChI=1S/C18H17N7O8S/c19-
    4-8-1-2-9(10(26)3-8)17(29
    )24-34(30,31)32-5-11-13(2
    7)14(28)18(33-11)25-7-23-
    12-15(20)21-6-22-16(12)25
    /h1-3,6-7,11,13-14,18,26-
    28H,5H2,(H,24,29)(H2,20,2
    1,22)/t11-,13-,14-,18-/m1
    /s1;
    WCJMOPOQHFMEGK-XWXWGSFUSA-N    		 c1cc(c(cc1C#N)O)C(=O)NS(=O)(=O)OC[C@@H]2
    [C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
    ; c1cc(c(cc1C#N)O)C(=O)NS(=O)(=O)OCC2C(C
    (C(O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccc
    (cc4O)C#N)[C@@H](O)[C@H]3O; N#Cc1ccc(c(O
    )c1)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc
    32)C(O)C1O; Nc1ncnc2n(cnc12)[CH]3O[CH](C
    O[S](=O)(=O)NC(=O)c4ccc(cc4O)C#N)[CH](O)
    [CH]3O    		 5'-O-[(4-cyano-2-hydroxybenzoyl)sulfamoyl]adenosine
    26524
    KUY
    CHEMBL4437940
    ZINC000072317718    		 1 C20 H23 F2 N7 O S InChI=1S/C20H23F2N7OS/c1-
    28-20(29-8-3-4-11(23)7-9-
    29)14(10-25-28)26-18(30)1
    6-17(24)31-19(27-16)15-12
    (21)5-2-6-13(15)22/h2,5-6
    ,10-11H,3-4,7-9,23-24H2,1
    H3,(H,26,30)/t11-/m0/s1;
    JEVIKKKBDOXJFA-NSHDSACASA-N    		 Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)
    N)N4CCCC(CC4)N; Cn1c(c(cn1)NC(=O)c2c(sc(
    n2)c3c(cccc3F)F)N)N4CCC[C@@H](CC4)N; Cn1
    ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CCC
    [C@H](N)CC4; Cn1ncc(NC(=O)c2nc(sc2N)c3c(
    F)cccc3F)c1N4CCC[CH](N)CC4; n3(c(c(NC(c2
    nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(CCC4)N
    )C    		 5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
    26525
    KV0    		 2 C11 H6 F I2 N O3 InChI=1S/C11H6FI2NO3/c12-
    5-1-2-15(4-5)9-7(13)3-6(1
    1(17)18)10(16)8(9)14/h1-4
    ,16H,(H,17,18);
    TWCNCDUFQCXOKF-UHFFFAOYSA-N    		 c1cn(cc1F)c2c(cc(c(c2I)O)C(=O)O)I; OC(=O
    )c1cc(I)c(n2ccc(F)c2)c(I)c1O    		 4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
    26526
    KV1
    CHEMBL3125272
    ZINC000098209089    		 4 C23 H27 N5 O4 InChI=1S/C23H27N5O4/c1-4-
    14-10-18(27(3)26-14)22(30
    )25-15-11-19(21(29)24-5-2
    )28(12-15)23(31)17-13-32-
    20-9-7-6-8-16(17)20/h6-10
    ,13,15,19H,4-5,11-12H2,1-
    3H3,(H,24,29)(H,25,30)/t1
    5-,19+/m1/s1;
    NCHSTBMDNNMMEJ-BEFAXECRSA-N    		 CCc1cc(n(n1)C)C(=O)N[C@@H]2C[C@H](N(C2)C
    (=O)c3coc4c3cccc4)C(=O)NCC; CCc1cc(n(n1)
    C)C(=O)NC2CC(N(C2)C(=O)c3coc4c3cccc4)C(=
    O)NCC; CCNC(=O)[CH]1C[CH](CN1C(=O)c2coc3
    ccccc23)NC(=O)c4cc(CC)nn4C; CCNC(=O)[C@@
    H]1C[C@H](CN1C(=O)c2coc3ccccc23)NC(=O)c4
    cc(CC)nn4C; O=C(NCC)C4N(C(=O)c1c2ccccc2o
    c1)CC(NC(=O)c3cc(nn3C)CC)C4    		 N-((3R,5S)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
    26527
    KV3    		 1 C31 H39 Cl N2 O6 InChI=1S/C31H39ClN2O6/c1-
    31(2,3)19-34-25-13-12-21(
    32)17-24(25)29(23-10-5-6-
    11-26(23)39-4)40-15-14-33
    (27(35)18-28(34)36)22-9-7
    -8-20(16-22)30(37)38/h5-6
    ,10-13,17,20,22,29H,7-9,1
    4-16,18-19H2,1-4H3,(H,37,
    38)/t20-,22+,29+/m0/s1;
    CJHFRTFWDPUFCC-APLXEUBXSA-N    		 CC(C)(C)CN1c2ccc(cc2C(OCCN(C(=O)CC1=O)C3
    CCCC(C3)C(=O)O)c4ccccc4OC)Cl; CC(C)(C)CN
    1c2ccc(cc2[C@H](OCCN(C(=O)CC1=O)[C@@H]3C
    CC[C@@H](C3)C(=O)O)c4ccccc4OC)Cl; COc1cc
    ccc1[CH]2OCCN([CH]3CCC[CH](C3)C(O)=O)C(=
    O)CC(=O)N(CC(C)(C)C)c4ccc(Cl)cc24; COc1c
    cccc1[C@H]2OCCN([C@@H]3CCC[C@@H](C3)C(O)
    =O)C(=O)CC(=O)N(CC(C)(C)C)c4ccc(Cl)cc24    		 (1~{S},3~{R})-3-[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-bis(oxidanylidene)-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]cyclohexane-1-carboxylic acid
    26528
    KV4    		 0 C27 H31 Cl N6 O3 S InChI=1S/C27H31ClN6O3S/c2
    8-20-9-7-19(8-10-20)18-5-
    3-17(4-6-18)13-30-11-1-2-
    12-38-14-21-23(35)24(36)2
    7(37-21)34-16-33-22-25(29
    )31-15-32-26(22)34/h3-10,
    15-16,21,23-24,27,30,35-3
    6H,1-2,11-14H2,(H2,29,31,
    32)/t21-,23-,24-,27-/m1/s
    1;
    MOBXZFNRPCKUOV-VBHAUSMQSA-N    		 c1cc(ccc1CNCCCCSC[C@@H]2[C@H]([C@H]([C@@
    H](O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl; C
    1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc4
    ccc(cc4)c5ccc(cc5)Cl; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CSCCCCNCc4ccc(cc4)c5ccc(Cl)cc5)
    [CH](O)[CH]3O; c1cc(ccc1CNCCCCSCC2C(C(C(
    O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](CSCCCCNCc4ccc(
    cc4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O    		 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine;
    SGC8158
    26529
    KV5
    CHEMBL4646575    		 1 C19 H20 N2 O5 InChI=1S/C19H20N2O5/c22-9
    -14-15(23)16(24)17(25)18(
    26-14)13-8-20-19(21-13)12
    -6-5-10-3-1-2-4-11(10)7-1
    2/h1-8,14-18,22-25H,9H2,(
    H,20,21)/t14-,15-,16+,17-
    ,18+/m1/s1;
    VRUXFQSZTNCMBM-SFFUCWETSA-N    		 c1ccc2cc(ccc2c1)c3[nH]cc(n3)[C@H]4[C@@H]
    ([C@H]([C@@H]([C@H](O4)CO)O)O)O; c1ccc2c
    c(ccc2c1)c3[nH]cc(n3)C4C(C(C(C(O4)CO)O)O
    )O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@
    H]1O)c2c[nH]c(n2)c3ccc4ccccc4c3; OC[CH]1
    O[CH]([CH](O)[CH](O)[CH]1O)c2c[nH]c(n2)c
    3ccc4ccccc4c3    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol
    26530
    KV6    		 0 C17 H35 N O2 InChI=1S/C17H35NO2/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-16(18)15-17(19)20/h16H
    ,2-15,18H2,1H3,(H,19,20)/
    t16-/m1/s1;
    DDQVUIVECUEYEG-MRXNPFEDSA-N    		 CCCCCCCCCCCCCC[CH](N)CC(O)=O; CCCCCCCCCC
    CCCC[C@H](CC(=O)O)N; NC(CCCCCCCCCCCCCC)C
    C(=O)O; CCCCCCCCCCCCCCC(CC(=O)O)N; CCCCC
    CCCCCCCCC[C@@H](N)CC(O)=O    		 (3R)-3-aminoheptadecanoic acid;
    N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl )-3-oxo-oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl ]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide
    26531
    KV9    		 1 C26 H23 N3 O6 S InChI=1S/C26H23N3O6S/c30-
    20-12-22(29-4-6-32-7-5-29
    )35-24-19(15-36-25(20)24)
    17-10-18(23-21(11-17)33-8
    -9-34-23)26(31)28-14-16-2
    -1-3-27-13-16/h1-3,10-13,
    15H,4-9,14H2,(H,28,31);
    ZMMQGCYUYDMFPB-UHFFFAOYSA-N    		 O1CCOc2c1cc(cc2C(=O)NCc3cnccc3)c4c5OC(=C
    C(=O)c5sc4)N6CCOCC6; c1cc(cnc1)CNC(=O)c2
    cc(cc3c2OCCO3)c4csc5c4OC(=CC5=O)N6CCOCC6
    ; O=C(NCc1cccnc1)c2cc(cc3OCCOc23)c4csc5C
    (=O)C=C(Oc45)N6CCOCC6    		 7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
    26532
    KVA    		 2 C11 H5 F2 I2 N O3 InChI=1S/C11H5F2I2NO3/c12
    -5-2-16(3-6(5)13)9-7(14)1
    -4(11(18)19)10(17)8(9)15/
    h1-3,17H,(H,18,19);
    FESMMSZGNQNLCH-UHFFFAOYSA-N    		 OC(=O)c1cc(I)c(n2cc(F)c(F)c2)c(I)c1O; c1
    c(c(c(c(c1I)n2cc(c(c2)F)F)I)O)C(=O)O    		 4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
    26533
    KVB
    CHEMBL214719
    ZINC000014972488    		 2 C32 H24 F3 N O3 InChI=1S/C32H24F3NO3/c33-
    32(34,35)28-11-5-10-27-30
    (25(19-36-31(27)28)16-21-
    6-2-1-3-7-21)24-8-4-9-26(
    18-24)39-20-23-14-12-22(1
    3-15-23)17-29(37)38/h1-15
    ,18-19H,16-17,20H2,(H,37,
    38);
    VXHRQVMQVYQGQG-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2cnc3c(c2c4cccc(c4)OCc5ccc(c
    c5)CC(=O)O)cccc3C(F)(F)F; OC(=O)Cc1ccc(C
    Oc2cccc(c2)c3c(Cc4ccccc4)cnc5c3cccc5C(F)
    (F)F)cc1    		 2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid
    26534
    KVC
    CHEMBL3286832
    ZINC000098209090    		 1 C23 H18 F N7 O2 InChI=1S/C23H18FN7O2/c1-1
    2-16-7-14(24)4-5-15(16)23
    (32)30(2)11-18-20(17-9-27
    -21(26)22(29-17)33-12)31-
    10-13(8-25)3-6-19(31)28-1
    8/h3-7,9-10,12H,11H2,1-2H
    3,(H2,26,27)/t12-/m1/s1;
    MOENETCLMCOREY-GFCCVEGCSA-N    		 C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3
    )C#N)-c5cnc(c(n5)O1)N)C)F; CC1c2cc(ccc2C
    (=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O
    1)N)C)F; Fc3ccc2C(=O)N(Cc1nc5ccc(C#N)cn5
    c1c4nc(OC(c2c3)C)c(nc4)N)C; C[C@H]1Oc2nc
    (cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)c
    c15)C#N; C[CH]1Oc2nc(cnc2N)c3n4cc(ccc4nc
    3CN(C)C(=O)c5ccc(F)cc15)C#N    		 (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile
    26535
    KVD
    CHEMBL1324612
    ZINC000000161474    		 1 C14 H9 N O2 InChI=1S/C14H9NO2/c16-14(
    17)13-8-12(9-15-10-13)7-6
    -11-4-2-1-3-5-11/h1-5,8-1
    0H,(H,16,17);
    DXJZBANECHYHRT-UHFFFAOYSA-N    		 c1ccc(cc1)C#Cc2cc(cnc2)C(=O)O; c1(ccccc1
    )C#Cc2cncc(C(O)=O)c2; OC(=O)c1cncc(c1)C#
    Cc2ccccc2    		 5-(phenylethynyl)pyridine-3-carboxylic acid
    26536
    KVE
    CHEMBL3770888
    ZINC000653708035    		 1 C19 H19 N O5 S InChI=1S/C19H19NO5S/c21-8
    -14-15(22)16(23)17(24)18(
    25-14)19-20-13(9-26-19)12
    -6-5-10-3-1-2-4-11(10)7-1
    2/h1-7,9,14-18,21-24H,8H2
    /t14-,15-,16+,17-,18-/m1/
    s1;
    NRPWZWOXDUROHO-UYTYNIKBSA-N    		 c1ccc2cc(ccc2c1)c3csc(n3)[C@H]4[C@@H]([C
    @H]([C@@H]([C@H](O4)CO)O)O)O; OC[C@H]1O[
    C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2scc(n2)
    c3ccc4ccccc4c3; c1ccc2cc(ccc2c1)c3csc(n3
    )C4C(C(C(C(O4)CO)O)O)O; OC[CH]1O[CH]([CH
    ](O)[CH](O)[CH]1O)c2scc(n2)c3ccc4ccccc4c
    3    		 (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol
    26537
    KVF    		 1 C15 H16 Cl N3 O InChI=1S/C15H16ClN3O/c1-3
    -13(11-5-4-6-12(16)7-11)1
    5(20)19-14-9-18-17-8-10(1
    4)2/h4-9,13H,3H2,1-2H3,(H
    ,17,19,20)/t13-/m0/s1;
    AATSBPIJUYIMKX-ZDUSSCGKSA-N    		 CC[CH](C(=O)Nc1cnncc1C)c2cccc(Cl)c2; CC[
    C@@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C; CCC(
    c1cccc(c1)Cl)C(=O)Nc2cnncc2C; Cc1cnncc1N
    C(=O)C(CC)c1cccc(Cl)c1; CC[C@H](C(=O)Nc1
    cnncc1C)c2cccc(Cl)c2    		 (2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide
    26538
    KVH
    CHEMBL4648992    		 1 C19 H19 N O5 S InChI=1S/C19H19NO5S/c21-8
    -14-15(22)16(23)17(24)18(
    25-14)13-9-26-19(20-13)12
    -6-5-10-3-1-2-4-11(10)7-1
    2/h1-7,9,14-18,21-24H,8H2
    /t14-,15-,16+,17-,18+/m1/
    s1;
    FZKCJLOBYMCTSR-SFFUCWETSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O
    )c2csc(n2)c3ccc4ccccc4c3; c1ccc2cc(ccc2c
    1)c3nc(cs3)[C@H]4[C@@H]([C@H]([C@@H]([C@
    H](O4)CO)O)O)O; c1ccc2cc(ccc2c1)c3nc(cs3
    )C4C(C(C(C(O4)CO)O)O)O; OC[CH]1O[CH]([CH
    ](O)[CH](O)[CH]1O)c2csc(n2)c3ccc4ccccc4c
    3    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1,3-thiazol-4-yl)oxane-3,4,5-triol
    26539
    KVI
    ZINC000098209091    		 2 C36 H66 N10 O9 InChI=1S/C36H66N10O9/c1-7
    -10-13-23(32(52)45-26(16-
    17-28(37)50)33(53)44-25(3
    1(38)51)15-12-18-41-36(39
    )40)19-27(49)24(14-11-8-2
    )43-34(54)29(20(4)9-3)46-
    35(55)30(21(5)47)42-22(6)
    48/h20-21,23-26,29-30,47H
    ,7-19H2,1-6H3,(H2,37,50)(
    H2,38,51)(H,42,48)(H,43,5
    4)(H,44,53)(H,45,52)(H,46
    ,55)(H4,39,40,41)/t20-,21
    +,23+,24-,25-,26-,29-,30-
    /m0/s1;
    ARYLRJRVHGPIHO-XPRREXDTSA-N    		 [H]/N=C(/N)\NCCC[C@@H](C(=O)N)NC(=O)[C@H
    ](CCC(=O)N)NC(=O)[C@H](CCCC)CC(=O)[C@H](
    CCCC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]
    ([C@@H](C)O)NC(=O)C; CCCCC(CC(=O)C(CCCC)
    NC(=O)C(C(C)CC)NC(=O)C(C(C)O)NC(=O)C)C(=
    O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N;
    CCCC[C@H](CC(=O)[C@H](CCCC)NC(=O)[C@@H]
    (NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](
    C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](
    CCCNC(N)=N)C(N)=O; O=C(NC(C(=O)NC(C(=O)C
    C(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[N@H])N)
    CCC(=O)N)CCCC)CCCC)C(C)CC)C(NC(=O)C)C(O)
    C; CCCC[CH](CC(=O)[CH](CCCC)NC(=O)[CH](N
    C(=O)[CH](NC(C)=O)[CH](C)O)[CH](C)CC)C(=
    O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=N)C
    (N)=O
    26540
    KVJ    		 1 C18 H20 F3 N7 O4 InChI=1S/C18H20F3N7O4/c1-
    9-12(8-29)28(17(30)32-9)1
    3-6-11(24-16(25-13)27-2-4
    -31-5-3-27)10-7-23-15(22)
    26-14(10)18(19,20)21/h6-7
    ,9,12,29H,2-5,8H2,1H3,(H2
    ,22,23,26)/t9-,12+/m1/s1;
    IEYOHYVYEJVEJJ-SKDRFNHKSA-N    		 C[C@H]1OC(=O)N([C@H]1CO)c2cc(nc(n2)N3CCO
    CC3)c4cnc(N)nc4C(F)(F)F; C[C@@H]1[C@@H](
    N(C(=O)O1)c2cc(nc(n2)N3CCOCC3)c4cnc(nc4C
    (F)(F)F)N)CO; CC1C(N(C(=O)O1)c2cc(nc(n2)
    N3CCOCC3)c4cnc(nc4C(F)(F)F)N)CO; FC(F)(F
    )c1nc(N)ncc1c1nc(nc(c1)N1C(=O)OC(C)C1CO)
    N1CCOCC1; C[CH]1OC(=O)N([CH]1CO)c2cc(nc(
    n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F    		 (4S,5R)-3-[2'-amino-2-(morpholin-4-yl)-4'-(trifluoromethyl)[4,5'-bipyrimidin]-6-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
    26541
    KVK    		 3 C21 H28 N4 O5 S2 InChI=1S/C21H28N4O5S2/c1-
    15(2)25-21(26)19(20(32(25
    ,29)30)16-9-4-3-5-10-16)2
    3-14-7-6-11-17-12-8-13-18
    (24-17)31(22,27)28/h3-5,8
    -10,12-13,15,21,23,26H,6-
    7,11,14H2,1-2H3,(H2,22,27
    ,28)/t21-/m0/s1;
    VNMXCAMPCSTLPS-NRFANRHFSA-N    		 CC(C)N1[CH](O)C(=C(c2ccccc2)[S]1(=O)=O)N
    CCCCc3cccc(n3)[S](N)(=O)=O; CC(C)N1C(C(=
    C(S1(=O)=O)c2ccccc2)NCCCCc3cccc(n3)S(=O)
    (=O)N)O; CC(C)N1[C@@H](O)C(=C(c2ccccc2)[
    S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O    		 6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide
    26542
    KVM    		 3 C4 H6 N O6 P InChI=1S/C4H6NO6P/c6-3-1-
    2(12(9,10)11)4(7)5(3)8/h2
    ,8H,1H2,(H2,9,10,11)/t2-/
    m0/s1;
    DIVWAHZZQUETIB-REOHCLBHSA-N    		 C1C(C(=O)N(C1=O)O)P(=O)(O)O; C1[C@@H](C(
    =O)N(C1=O)O)P(=O)(O)O; OP(O)(=O)C1CC(N(O
    )C1=O)=O; ON1C(=O)C[CH](C1=O)[P](O)(O)=O
    ; ON1C(=O)C[C@@H](C1=O)[P](O)(O)=O    		 [(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]phosphonic acid
    26543
    KVN
    CHEMBL4640451    		 1 C13 H16 N4 O5 InChI=1S/C13H16N4O5/c18-6
    -8-9(19)10(20)11(21)13(22
    -8)17-15-12(14-16-17)7-4-
    2-1-3-5-7/h1-5,8-11,13,18
    -21H,6H2/t8-,9-,10+,11-,1
    3-/m1/s1;
    DNXJDWRGEZLNKO-BZNQNGANSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O
    )n2nnc(n2)c3ccccc3; c1ccc(cc1)c2nnn(n2)C
    3C(C(C(C(O3)CO)O)O)O; c1ccc(cc1)c2nnn(n2
    )[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O
    )O)O; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)
    n2nnc(n2)c3ccccc3    		 (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol
    26544
    KVO    		 1 C15 H15 Cl N2 O InChI=1S/C15H15ClN2O/c1-1
    0-6-7-17-11(2)15(10)18-14
    (19)9-12-4-3-5-13(16)8-12
    /h3-8H,9H2,1-2H3,(H,18,19
    );
    XEOITIZTKXMLOT-UHFFFAOYSA-N    		 Cc1nccc(C)c1NC(=O)Cc1cccc(Cl)c1; Cc1ccnc
    (C)c1NC(=O)Cc2cccc(Cl)c2; Cc1ccnc(c1NC(=
    O)Cc2cccc(c2)Cl)C    		 2-(3-chlorophenyl)-N-(2,4-dimethylpyridin-3-yl)acetamide
    26545
    KVP    		 3 C5 H15 N O4 P InChI=1S/C5H14NO4P/c1-6(2
    ,3)4-5(7)11(8,9)10/h5,7H,
    4H2,1-3H3,(H-,8,9,10)/p+1
    /t5-/m1/s1;
    YJIOAKRBBHTUPD-RXMQYKEDSA-O    		 C[N+](C)(C)C[C@H](O)[P](O)(O)=O; C[N+](C
    )(C)C[CH](O)[P](O)(O)=O; C[N+](C)(C)CC(O
    )P(=O)(O)O; C[N+](C)(C)C[C@H](O)P(=O)(O)
    O; C(O)(P(O)(O)=O)C[N+](C)(C)C    		 (2R)-2-hydroxy-N,N,N-trimethyl-2-phosphonoethan-1-aminium
    26546
    KVQ
    CHEMBL4642474    		 1 C15 H17 N O5 S InChI=1S/C15H17NO5S/c17-6
    -10-11(18)12(19)13(20)14(
    21-10)9-7-22-15(16-9)8-4-
    2-1-3-5-8/h1-5,7,10-14,17
    -20H,6H2/t10-,11-,12+,13-
    ,14+/m1/s1;
    PFYRBHFULSKLRW-RGDJUOJXSA-N    		 c1ccc(cc1)c2nc(cs2)C3C(C(C(C(O3)CO)O)O)O
    ; c1ccc(cc1)c2nc(cs2)[C@H]3[C@@H]([C@H](
    [C@@H]([C@H](O3)CO)O)O)O; OC[C@H]1O[C@H]
    ([C@H](O)[C@@H](O)[C@@H]1O)c2csc(n2)c3cc
    ccc3; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)
    c2csc(n2)c3ccccc3    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1,3-thiazol-4-yl)oxane-3,4,5-triol
    26547
    KVR
    CHEMBL4594418
    DB16944    		 20 C18 H19 N O3 S InChI=1S/C18H19NO3S/c1-22
    -16-6-7-17-15(10-16)12-19
    (8-9-23-17)11-13-2-4-14(5
    -3-13)18(20)21/h2-7,10H,8
    -9,11-12H2,1H3,(H,20,21);
    JIGDAUOKKYKRKO-UHFFFAOYSA-N    		 O=C(O)c1ccc(cc1)CN1Cc2cc(ccc2SCC1)OC; CO
    c1ccc2SCCN(Cc3ccc(cc3)C(O)=O)Cc2c1; COc1
    ccc2c(c1)CN(CCS2)Cc3ccc(cc3)C(=O)O    		 4-[(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl]benzoic acid
    26548
    KVS    		 9 C36 H68 N10 O10 InChI=1S/C36H68N10O10/c1-
    7-10-13-23(31(51)44-25(16
    -17-27(37)49)32(52)43-24(
    30(38)50)14-12-18-41-35(3
    9)40)19-36(55,56)26(15-11
    -8-2)45-33(53)28(20(4)9-3
    )46-34(54)29(21(5)47)42-2
    2(6)48/h20-21,23-26,28-29
    ,47,55-56H,7-19H2,1-6H3,(
    H2,37,49)(H2,38,50)(H,42,
    48)(H,43,52)(H,44,51)(H,4
    5,53)(H,46,54)(H4,39,40,4
    1)/t20-,21+,23+,24-,25-,2
    6-,28-,29-/m0/s1;
    GHZIZWOGRIROFP-WZGNFWQUSA-N    		 [H]/N=C(\N)/NCCC[C@@H](C(=O)N)NC(=O)[C@H
    ](CCC(=O)N)NC(=O)[C@H](CCCC)CC([C@H](CCC
    C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C
    @@H](C)O)NC(=O)C)(O)O; CCCC[C@H](CC(O)(O
    )[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@@H](NC
    (C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H
    ](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=
    O; C(=O)(C)NC(C(NC(C(=O)NC(C(O)(CC(C(NC(
    C(NC(C(N)=O)CCCN/C(N)=N)=O)CCC(N)=O)=O)C
    CCC)O)CCCC)C(C)CC)=O)C(C)O; CCCC[CH](CC(
    O)(O)[CH](CCCC)NC(=O)[CH](NC(=O)[CH](NC(
    C)=O)[CH](C)O)[CH](C)CC)C(=O)N[CH](CCC(N
    )=O)C(=O)N[CH](CCCNC(N)=N)C(N)=O; CCCCC(
    CC(C(CCCC)NC(=O)C(C(C)CC)NC(=O)C(C(C)O)N
    C(=O)C)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC
    NC(=N)N)C(=O)N    		 N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide
    26549
    KVT
    CHEMBL2138220
    ZINC000016035699    		 1 C20 H28 N4 O5 S InChI=1S/C20H28N4O5S/c1-1
    4-8-9-15(12-16(14)30(28,2
    9)23-10-6-4-5-7-11-23)21-
    17(25)13-24-18(26)20(2,3)
    22-19(24)27/h8-9,12H,4-7,
    10-11,13H2,1-3H3,(H,21,25
    )(H,22,27);
    ZHCSIBLDPZYQBH-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[S]
    (=O)(=O)N3CCCCCC3; Cc1ccc(cc1S(=O)(=O)N2
    CCCCCC2)NC(=O)CN3C(=O)C(NC3=O)(C)C    		 ~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide
    26550
    KVU
    ZINC000000396718    		 1 C7 H6 Cl2 N2 O2 InChI=1S/C7H6Cl2N2O2/c8-4
    -1-2-6(5(9)3-4)10-7(12)11
    -13/h1-3,13H,(H2,10,11,12
    );
    DJPGEWSKXZZHCC-UHFFFAOYSA-N    		 ONC(=O)Nc1ccc(Cl)cc1Cl; c1cc(c(cc1Cl)Cl)
    NC(=O)NO    		 1-(2,4-dichlorophenyl)-3-oxidanyl-urea
    26551
    KVV
    ZINC000001530430    		 1 C5 H15 N O3 P InChI=1S/C5H14NO3P/c1-6(2
    ,3)4-5-10(7,8)9/h4-5H2,1-
    3H3,(H-,7,8,9)/p+1;
    VCANKBLUHKRQLL-UHFFFAOYSA-O    		 C([N+](C)(C)C)CP(O)(O)=O; C[N+](C)(C)CCP
    (=O)(O)O; C[N+](C)(C)CC[P](O)(O)=O    		 N,N,N-trimethyl-2-phosphonoethan-1-aminium
    26552
    KVW
    CHEMBL3769528
    ZINC000653708000    		 1 C15 H17 N O5 S InChI=1S/C15H17NO5S/c17-6
    -10-11(18)12(19)13(20)14(
    21-10)15-16-9(7-22-15)8-4
    -2-1-3-5-8/h1-5,7,10-14,1
    7-20H,6H2/t10-,11-,12+,13
    -,14-/m1/s1;
    CQDQZIAPWGJSQJ-RKQHYHRCSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O
    )c2scc(n2)c3ccccc3; c1ccc(cc1)c2csc(n2)[
    C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O
    )O; c1ccc(cc1)c2csc(n2)C3C(C(C(C(O3)CO)O
    )O)O; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)
    c2scc(n2)c3ccccc3    		 (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-phenyl-1,3-thiazol-2-yl)oxane-3,4,5-triol
    26553
    KVX    		 1 C15 H13 Cl N2 O3 InChI=1S/C15H13ClN2O3/c16
    -10-1-2-14-11(5-10)12(8-2
    1-14)15(20)18-13-6-17-4-3
    -9(13)7-19/h1-6,12,19H,7-
    8H2,(H,18,20)/t12-/m1/s1;
    BWTWLKMAKBVNDU-GFCCVEGCSA-N    		 c1cc2c(cc1Cl)C(CO2)C(=O)Nc3cnccc3CO; OCc
    1ccncc1NC(=O)C1COc2ccc(Cl)cc21; OCc1ccnc
    c1NC(=O)[C@@H]2COc3ccc(Cl)cc23; OCc1ccnc
    c1NC(=O)[CH]2COc3ccc(Cl)cc23; c1cc2c(cc1
    Cl)[C@@H](CO2)C(=O)Nc3cnccc3CO    		 (3S)-5-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
    26554
    KVY
    CHEMBL1233896
    ZINC000058632580    		 0 C22 H28 N8 O4 InChI=1S/C22H28N8O4/c1-24
    -19(31)5-6-25-20(32)17-8-
    14(11-29(17)3)27-22(34)18
    -9-15(12-30(18)4)26-21(33
    )16-7-13(23)10-28(16)2/h7
    -12H,5-6,23H2,1-4H3,(H,24
    ,31)(H,25,32)(H,26,33)(H,
    27,34);
    HXPHNDLDCCQYDB-UHFFFAOYSA-N    		 CNC(=O)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C
    )NC(=O)c3cc(cn3C)N; O=C(Nc1cc(C(=O)NCCC(
    =O)NC)n(c1)C)c3cc(NC(=O)c2cc(N)cn2C)cn3C
    ; CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c
    3cc(N)cn3C)cn2C)cn1C    		 4-amino-1-methyl-N-{1-methyl-5-[(1-methyl-5-{[3-(methylamino)-3-oxopropyl]carbamoyl}-1H-pyrrol-3-yl)carbamoyl]-1H-pyrrol-3-yl}-1H-pyrrole-2-carboxamide
    26555
    KVZ
    ZINC000008801790    		 1 C22 H23 Cl N4 O5 S InChI=1S/C22H23ClN4O5S/c1
    -26(2)33(31,32)18-12-15(9
    -10-17(18)23)24-19(28)13-
    27-20(29)22(25-21(27)30)1
    1-5-7-14-6-3-4-8-16(14)22
    /h3-4,6,8-10,12H,5,7,11,1
    3H2,1-2H3,(H,24,28)(H,25,
    30)/t22-/m1/s1;
    MZEQXVHBSVQKGA-JOCHJYFZSA-N    		 CN(C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@
    ]3(CCCc4ccccc34)C2=O)ccc1Cl; CN(C)S(=O)(
    =O)c1cc(ccc1Cl)NC(=O)CN2C(=O)[C@]3(CCCc4
    c3cccc4)NC2=O; CN(C)S(=O)(=O)c1cc(ccc1Cl
    )NC(=O)CN2C(=O)C3(CCCc4c3cccc4)NC2=O; CN
    (C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C]3(C
    CCc4ccccc34)C2=O)ccc1Cl    		 2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide
    26556
    KW0    		 2 C26 H50 N O9 P InChI=1S/C26H50NO9P/c1-3-
    5-6-7-8-9-10-11-12-13-14-
    15-16-17-18-19-25(28)34-2
    1-23(20-33-4-2)36-37(31,3
    2)35-22-24(27)26(29)30/h1
    1-12,23-24H,3-10,13-22,27
    H2,1-2H3,(H,29,30)(H,31,3
    2)/b12-11-/t23-,24+/m1/s1;
    GBVRPEHKCBAZPS-ZZKNSMQJSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COCC)OP(=O)(O
    )OCC(C(=O)O)N; CCCCCCCCC=CCCCCCCCC(=O)OC
    [CH](COCC)O[P](O)(=O)OC[CH](N)C(O)=O; CC
    CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](COCC)O[P
    ](O)(=O)OC[C@H](N)C(O)=O; CCCCCCCC/C=C\C
    CCCCCCC(=O)OC[C@@H](COCC)OP(=O)(O)OC[C@@
    H](C(=O)O)N    		 (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[(~{Z})-octadec-9-enoyl]oxy-propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid
    26557
    KW1
    CHEMBL1579642
    ZINC000000154735    		 1 C8 H9 Br N2 O4 S InChI=1S/C8H9BrN2O4S/c1-4
    -7(9)8(11-15-4)10-5(12)2-
    16-3-6(13)14/h2-3H2,1H3,(
    H,13,14)(H,10,11,12);
    CMJFFJICEDWDAG-UHFFFAOYSA-N    		 C(SCC(O)=O)C(Nc1c(c(C)on1)Br)=O; Cc1onc(
    NC(=O)CSCC(O)=O)c1Br; Cc1c(c(no1)NC(=O)C
    SCC(=O)O)Br    		 ({2-[(4-bromo-5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid
    26558
    KW2    		 2 C24 H34 N2 O4 InChI=1S/C24H34N2O4/c1-13
    -17-8-15(24(17,2)3)9-18(1
    3)25-10-14-11-26(19-7-5-4
    -6-16(14)19)23-22(29)21(2
    8)20(27)12-30-23/h4-7,11,
    13,15,17-18,20-23,25,27-2
    9H,8-10,12H2,1-3H3/t13-,1
    5+,17-,18-,20-,21+,22-,23
    -/m1/s1;
    REWBXBSHPDNQFU-SSADRMGMSA-N    		 C[C@H]1[C@@H](C[C@@H]2C[C@H]1C2(C)C)NCc3
    cn([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c5c
    cccc35; C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@
    H]1NCc3cn(c4c3cccc4)[C@H]5[C@@H]([C@H]([
    C@@H](CO5)O)O)O; CC1C2CC(C2(C)C)CC1NCc3c
    n(c4c3cccc4)C5C(C(C(CO5)O)O)O; C[CH]1[CH
    ](C[CH]2C[CH]1C2(C)C)NCc3cn([CH]4OC[CH](
    O)[CH](O)[CH]4O)c5ccccc35    		 (2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol
    26559
    KW3
    CHEMBL4758243    		 2 C30 H36 N O11 P InChI=1S/C30H36NO11P/c1-2
    -37-19-26(42-43(35,36)40-
    21-27(31)30(33)34)20-39-2
    9(32)16-15-23-10-6-7-14-2
    8(23)38-18-22-9-8-13-25(1
    7-22)41-24-11-4-3-5-12-24
    /h3-14,17,26-27H,2,15-16,
    18-21,31H2,1H3,(H,33,34)(
    H,35,36)/t26-,27+/m1/s1;
    PWIBLZZVGUIXAU-SXOMAYOGSA-N    		 CCOC[C@H](COC(=O)CCc1ccccc1OCc2cccc(c2)O
    c3ccccc3)OP(=O)(O)OC[C@@H](C(=O)O)N; CCO
    C[CH](COC(=O)CCc1ccccc1OCc2cccc(Oc3ccccc
    3)c2)O[P](O)(=O)OC[CH](N)C(O)=O; CCOCC(C
    OC(=O)CCc1ccccc1OCc2cccc(c2)Oc3ccccc3)OP
    (=O)(O)OCC(C(=O)O)N; CCOC[C@H](COC(=O)CC
    c1ccccc1OCc2cccc(Oc3ccccc3)c2)O[P](O)(=O
    )OC[C@H](N)C(O)=O    		 (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid
    26560
    KW5    		 1 C17 H21 Br N4 O5 S InChI=1S/C17H21BrN4O5S/c1
    -11-3-2-6-21(9-11)28(26,2
    7)14-7-12(4-5-13(14)18)20
    -15(23)10-22-16(24)8-19-1
    7(22)25/h4-5,7,11H,2-3,6,
    8-10H2,1H3,(H,19,25)(H,20
    ,23)/t11-/m0/s1;
    ANTNWJRSPNQTEF-NSHDSACASA-N    		 C[C@H]1CCCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=
    O)CN3C(=O)CNC3=O; C[C@H]1CCCN(C1)[S](=O)
    (=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Br; C[
    CH]1CCCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=
    O)CNC3=O)ccc2Br; CC1CCCN(C1)S(=O)(=O)c2c
    c(ccc2Br)NC(=O)CN3C(=O)CNC3=O    		 2-[2,5-bis(oxidanylidene)imidazolidin-1-yl]-~{N}-[4-bromanyl-3-[(3~{S})-3-methylpiperidin-1-yl]sulfonyl-phenyl]ethanamide
    26561
    KW6    		 1 C22 H19 N5 O4 InChI=1S/C22H19N5O4/c23-2
    0-17-14(6-5-12-7-13-3-1-2
    -4-15(13)24-8-12)9-27(21(
    17)26-11-25-20)22-19(30)1
    8(29)16(10-28)31-22/h1-4,
    7-9,11,16,18-19,22,28-30H
    ,10H2,(H2,23,25,26)/t16-,
    18-,19-,22-/m1/s1;
    ILUKGDRLISPDRN-WGQQHEPDSA-N    		 c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N)C
    5C(C(C(O5)CO)O)O; Nc1ncnc2n(cc(C#Cc3cnc4
    ccccc4c3)c12)[CH]5O[CH](CO)[CH](O)[CH]5O
    ; c1ccc2c(c1)cc(cn2)C#Cc3cn(c4c3c(ncn4)N
    )[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O; Nc
    1ncnc2n(cc(C#Cc3cnc4ccccc4c3)c12)[C@@H]5
    O[C@H](CO)[C@@H](O)[C@H]5O    		 (2R,3R,4S,5R)-2-[4-azanyl-5-(2-quinolin-3-ylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
    26562
    KW7
    CHEMBL4445079
    ZINC000035462734    		 2 C12 H11 F N2 O2 InChI=1S/C12H11FN2O2/c1-1
    7-12(16)11-10(14)8(6-15-1
    1)7-4-2-3-5-9(7)13/h2-6,1
    5H,14H2,1H3;
    GWTUPBOJWRLEIN-UHFFFAOYSA-N    		 COC(=O)c1[nH]cc(c1N)c2ccccc2F; c2c(c1cnc
    (C(=O)OC)c1N)c(F)ccc2; COC(=O)c1c(c(c[nH
    ]1)c2ccccc2F)N    		 methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
    26563
    KW8
    ZINC000000083156    		 1 C13 H16 N2 InChI=1S/C13H16N2/c1-2-11
    -13-10(7-8-14-11)9-5-3-4-
    6-12(9)15-13/h3-6,11,14-1
    5H,2,7-8H2,1H3/t11-/m0/s1;
    FJPPZKPWCBEAMQ-NSHDSACASA-N    		 CCC1c2c(c3ccccc3[nH]2)CCN1; CC[CH]1NCCc2
    c1[nH]c3ccccc23; CC[C@@H]1NCCc2c1[nH]c3c
    cccc23; CC[C@H]1c2c(c3ccccc3[nH]2)CCN1    		 (1~{S})-1-ethyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
    26564
    KW9    		 1 C19 H17 F N2 O4 InChI=1S/C19H17FN2O4/c1-2
    5-16-4-2-3-5-17(16)26-9-8
    -21-19(24)14-11-18(23)22-
    15-10-12(20)6-7-13(14)15/
    h2-7,10-11H,8-9H2,1H3,(H,
    21,24)(H,22,23);
    KKIJAAYVRSUCNW-UHFFFAOYSA-N    		 COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3c2ccc(c3)
    F; COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3cc(F)c
    cc23; COc1ccccc1OCCNC(=O)C1=CC(=O)Nc2cc(
    F)ccc21    		 7-fluoro-N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
    26565
    KWA
    CHEMBL4567983
    ZINC000004942887    		 2 C12 H11 Cl2 N O InChI=1S/C12H11Cl2NO/c1-1
    5-7-11-2-3-12(16-11)8-4-9
    (13)6-10(14)5-8/h2-6,15H,
    7H2,1H3;
    KVRNDHJOFNNVSM-UHFFFAOYSA-N    		 CNCc1ccc(o1)c2cc(cc(c2)Cl)Cl; CNCc1oc(cc
    1)c2cc(Cl)cc(Cl)c2; c2(cc(c1ccc(CNC)o1)c
    c(c2)Cl)Cl    		 1-[5-(3,5-dichlorophenyl)furan-2-yl]-N-methylmethanamine
    26566
    KWB    		 2 C13 H15 O3 InChI=1S/C13H16O3/c14-12-
    7-6-10(8-11(12)13(15)16)9
    -4-2-1-3-5-9/h6-9,14H,1-5
    H2,(H,15,16)/p-1;
    GZEPXNUXMPYSOQ-UHFFFAOYSA-M    		 Oc1ccc(cc1C([O-])=O)C2CCCCC2; c1cc(c(cc1
    C2CCCCC2)C(=O)[O-])O; [O-]C(=O)c1cc(ccc1
    O)C2CCCCC2    		 5-cyclohexyl-2-hydroxybenzoate
    26567
    KWC
    ZINC000006658090    		 1 C13 H14 F N3 S InChI=1S/C13H14FN3S/c14-1
    1-3-1-10(2-4-11)12-9-18-1
    3(16-12)17-7-5-15-6-8-17/
    h1-4,9,15H,5-8H2;
    DZOSNUNUESTDRS-UHFFFAOYSA-N    		 c1cc(ccc1c2csc(n2)N3CCNCC3)F; Fc1ccc(cc1
    )c1csc(n1)N1CCNCC1; Fc1ccc(cc1)c2csc(n2)
    N3CCNCC3    		 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine
    26568
    KWD
    CHEMBL4562851
    ZINC000002654595    		 2 C12 H7 Cl2 N3 O S InChI=1S/C12H7Cl2N3OS/c13
    -8-2-1-7(5-9(8)14)10-6-19
    -12(16-10)17-11(18)3-4-15
    /h1-2,5-6H,3H2,(H,16,17,1
    8);
    UVZNRMKUEHJMJX-UHFFFAOYSA-N    		 Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2; c1cc(
    c(cc1c2csc(n2)NC(=O)CC#N)Cl)Cl    		 2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide
    26569
    KWE    		 1 C28 H28 N2 O2 InChI=1S/C28H28N2O2/c31-2
    7-25(20-23-15-6-2-7-16-23
    )26(28(32)30(27)21-24-17-
    8-3-9-18-24)29-19-11-10-1
    4-22-12-4-1-5-13-22/h1-9,
    12-13,15-18,29H,10-11,14,
    19-21H2;
    QPFLANLQMKUFTC-UHFFFAOYSA-N    		 O=C1N(Cc2ccccc2)C(=O)C(=C1Cc3ccccc3)NCCC
    Cc4ccccc4; c1ccc(cc1)CCCCNC2=C(C(=O)N(C2
    =O)Cc3ccccc3)Cc4ccccc4    		 3-(4-phenylbutylamino)-1,4-bis(phenylmethyl)pyrrole-2,5-dione
    26570
    KWF
    CHEMBL5189981    		 2 C37 H35 N9 O13 P2 InChI=1S/C37H35N9O13P2/c3
    8-31-25-22(19-8-5-18(6-9-
    19)21-10-7-17-3-1-2-4-20(
    17)11-21)12-45(32(25)41-1
    5-40-31)35-28(48)29-24(57
    -35)14-55-61(52,53)59-30-
    27(47)23(13-54-60(50,51)5
    8-29)56-36(30)46-16-42-26
    -33(46)43-37(39)44-34(26)
    49/h1-12,15-16,23-24,27-3
    0,35-36,47-48H,13-14H2,(H
    ,50,51)(H,52,53)(H2,38,40
    ,41)(H3,39,43,44,49)/t23-
    ,24-,27-,28-,29-,30-,35-,
    36-/m1/s1;
    GFAYSQUXBCIDJM-NXVDNDCWSA-N    		 c1ccc2cc(ccc2c1)c3ccc(cc3)c4cn(c5c4c(ncn
    5)N)C6C(C7C(O6)COP(=O)(OC8C(C(COP(=O)(O7
    )O)OC8n9cnc1c9NC(=NC1=O)N)O)O)O; c1ccc2c
    c(ccc2c1)c3ccc(cc3)c4cn(c5c4c(ncn5)N)[C@
    H]6[C@@H]([C@H]7[C@H](O6)COP(=O)(O[C@@H]
    8[C@@H]([C@@H](COP(=O)(O7)O)O[C@H]8n9cnc
    1c9NC(=NC1=O)N)O)O)O; NC1=NC(=O)c2ncn([C
    @@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O
    )[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@
    H]4O)n6cc(c7ccc(cc7)c8ccc9ccccc9c8)c%10c
    (N)ncnc6%10)c2N1; NC1=NC(=O)c2ncn([CH]3O
    [CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]
    5CO[P](O)(=O)O[CH]3[CH]4O)n6cc(c7ccc(cc7
    )c8ccc9ccccc9c8)c%10c(N)ncnc6%10)c2N1    		 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one;
    2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one
    26571
    KWG    		 1 C19 H13 N O2 InChI=1S/C19H13NO2/c21-19
    (22)17-10-6-9-16(18(17)20
    -13-4-5-14-20)12-11-15-7-
    2-1-3-8-15/h1-10,13-14H,(
    H,21,22);
    HJQNYWHFUNEICK-UHFFFAOYSA-N    		 c3c(C#Cc1cccc(C(O)=O)c1n2cccc2)cccc3; c1
    ccc(cc1)C#Cc2cccc(c2n3cccc3)C(=O)O; OC(=
    O)c1cccc(C#Cc2ccccc2)c1n3cccc3    		 3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid
    26572
    KWH
    ZINC000014724463    		 1 C14 H18 N2 InChI=1S/C14H18N2/c1-2-5-
    13-14-11(8-9-15-13)10-6-3
    -4-7-12(10)16-14/h3-4,6-7
    ,13,15-16H,2,5,8-9H2,1H3/
    t13-/m0/s1;
    BBOAWHADGQBLBD-ZDUSSCGKSA-N    		 CCC[C@H]1c2c(c3ccccc3[nH]2)CCN1; CCC[C@@
    H]1NCCc2c1[nH]c3ccccc23; CCCC1c2c(c3cccc
    c3[nH]2)CCN1; CCC[CH]1NCCc2c1[nH]c3ccccc
    23    		 (1~{S})-1-propyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
    26573
    KWI    		 1 C18 H16 Cl N7 O2 InChI=1S/C18H16ClN7O2/c1-
    24-15-12(16(27)20-17-21-2
    2-23-25(17)2)7-5-9-14(15)
    26(18(24)28)10-11-6-3-4-8
    -13(11)19/h3-9H,10H2,1-2H
    3,(H,20,21,23,27);
    OPUWTTQBFQVNFW-UHFFFAOYSA-N    		 Cn1nnnc1NC(=O)c2cccc3N(Cc4ccccc4Cl)C(=O)
    N(C)c23; Cn1c(nnn1)NC(=O)c2cccc3c2N(C(=O
    )N3Cc4ccccc4Cl)C    		 1-[(2-chlorophenyl)methyl]-3-methyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-2-oxidanylidene-benzimidazole-4-carboxamide
    26574
    KWJ    		 4 C20 H17 N7 O2 InChI=1S/C20H17N7O2/c1-4-
    8-26-12(3)19(29)27(9-5-2)
    16-11-21-20(23-17(16)26)2
    2-13-6-7-14-15(10-13)24-2
    5-18(14)28/h1-2,6-7,10-12
    H,8-9H2,3H3,(H,21,22,23)(
    H2,24,25,28)/t12-/m1/s1;
    GDTXGHSGLKEJJP-GFCCVEGCSA-N    		 C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(
    c3)NNC4=O)CC#C; CC1C(=O)N(c2cnc(nc2N1CC#
    C)Nc3ccc4c(c3)NNC4=O)CC#C; C4(=O)C(C)N(C
    C#C)c3nc(Nc1cc2c(cc1)C(=O)NN2)ncc3N4CC#C
    ; C[C@H]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)
    ncc2N(CC#C)C1=O; C[CH]1N(CC#C)c2nc(Nc3cc
    c4C(=O)NNc4c3)ncc2N(CC#C)C1=O    		 (7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
    26575
    KWK
    CHEMBL1779178    		 10 C15 H22 N2 InChI=1S/C15H22N2/c1-12(2
    )7-9-16-10-8-13-11-17-15-
    6-4-3-5-14(13)15/h3-6,11-
    12,16-17H,7-10H2,1-2H3;
    LNPTWYDXPVIVFZ-UHFFFAOYSA-N    		 CC(C)CCNCCc1c[nH]c2ccccc12; CC(C)CCNCCc1
    c[nH]c2c1cccc2    		 ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-3-methyl-butan-1-amine
    26576
    KWL    		 0 C19 H22 N6 InChI=1S/C19H22N6/c1-2-17
    -18(24-6-5-23-17)11-15(1)
    12-22-14-16-13-21-4-3-19(
    16)25-9-7-20-8-10-25/h1-6
    ,11,13,20,22H,7-10,12,14H
    2;
    XFJFERUVHIMWDN-UHFFFAOYSA-N    		 c1cc2c(cc1CNCc3cnccc3N4CCNCC4)nccn2; c1n
    ccc(c1CNCc1cc2nccnc2cc1)N1CCNCC1; C1CN(C
    CN1)c2ccncc2CNCc3ccc4nccnc4c3    		 1-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine
    26577
    KWM    		 1 C36 H49 N9 O16 P2 InChI=1S/C36H49N9O16P2/c1
    -18-8-22-23(9-19(18)2)44(
    16-41-36(53)43-28(49)11-2
    1(10-27(48)42-22)20-6-4-3
    -5-7-20)12-24(46)30(50)25
    (47)13-58-62(54,55)61-63(
    56,57)59-14-26-31(51)32(5
    2)35(60-26)45-17-40-29-33
    (37)38-15-39-34(29)45/h3-
    9,15,17,21,24-27,30-32,35
    ,42,46-48,50-52H,10-14,16
    H2,1-2H3,(H,54,55)(H,56,5
    7)(H2,37,38,39)(H2,41,43,
    49,53)/t21-,24-,25+,26+,2
    7+,30-,31+,32+,35+/m0/s1;
    SBYKCXFDZHDKMO-WNNJLNMTSA-N    		 Cc1cc2N[C@H](O)C[C@@H](CC(=O)NC(=O)NCN(C
    [C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n
    4cnc5c(N)ncnc45)c2cc1C)c6ccccc6; Cc1cc2N
    [CH](O)C[CH](CC(=O)NC(=O)NCN(C[CH](O)[CH
    ](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]
    3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)c2
    cc1C)c6ccccc6; O=C1NC(=O)NCN(c3c(NC(CC(C
    1)c2ccccc2)O)cc(C)c(C)c3)CC(O)C(O)C(O)CO
    P(=O)(O)OP(=O)(O)OCC4OC(C(C4O)O)n5cnc6c5
    ncnc6N; Cc1cc2c(cc1C)N(CNC(=O)NC(=O)CC(C
    C(N2)O)c3ccccc3)CC(C(C(COP(=O)(O)OP(=O)(
    O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O;
    Cc1cc2c(cc1C)N(CNC(=O)NC(=O)C[C@H](C[C@
    H](N2)O)c3ccccc3)C[C@@H]([C@@H]([C@@H](C
    OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([
    C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[(9~{S},11~{R})-15,16-dimethyl-11-oxidanyl-5,7-bis(oxidanylidene)-9-phenyl-2,4,6,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate;
    GSK2879552
    26578
    KWN    		 3 C21 H21 F3 N4 O2 InChI=1S/C21H21F3N4O2/c1-
    9-3-4-10(2)17(16(9)21(29)
    30)27-20-15(24)8-26-19(28
    -20)13-7-25-18-12(13)5-11
    (22)6-14(18)23/h5-10,16-1
    7,25H,3-4H2,1-2H3,(H,29,3
    0)(H,26,27,28)/t9-,10+,16
    +,17+/m1/s1;
    HENNGHMYDSBUNC-SBJSHCRGSA-N    		 CC1CCC(C(C1C(=O)O)Nc2c(cnc(n2)c3c[nH]c4c
    3cc(cc4F)F)F)C; C[C@H]1CC[C@@H](C)[C@@H]
    ([C@H]1Nc2nc(ncc2F)c3c[nH]c4c(F)cc(F)cc3
    4)C(O)=O; C[C@@H]1CC[C@@H]([C@@H]([C@H]1
    C(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(cc4F)F)
    F)C; C[CH]1CC[CH](C)[CH]([CH]1Nc2nc(ncc2
    F)c3c[nH]c4c(F)cc(F)cc34)C(O)=O    		 (1~{S},2~{S},3~{S},6~{R})-2-[[2-[5,7-bis(fluoranyl)-1~{H}-indol-3-yl]-5-fluoranyl-pyrimidin-4-yl]amino]-3,6-dimethyl-cyclohexane-1-carboxylic acid
    26579
    KWO
    CHEMBL5187347    		 2 C33 H33 N9 O13 P2 InChI=1S/C33H33N9O13P2/c3
    4-27-21-18(17-8-6-16(7-9-
    17)15-4-2-1-3-5-15)10-41(
    28(21)37-13-36-27)31-24(4
    4)25-20(53-31)12-51-57(48
    ,49)55-26-23(43)19(11-50-
    56(46,47)54-25)52-32(26)4
    2-14-38-22-29(42)39-33(35
    )40-30(22)45/h1-10,13-14,
    19-20,23-26,31-32,43-44H,
    11-12H2,(H,46,47)(H,48,49
    )(H2,34,36,37)(H3,35,39,4
    0,45)/t19-,20-,23-,24-,25
    -,26-,31-,32-/m1/s1;
    KGCQPNZLZFAINN-YHOFCQOESA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)
    (=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)
    O[CH]3[CH]4O)n6cc(c7ccc(cc7)c8ccccc8)c9c
    (N)ncnc69; c1ccc(cc1)c2ccc(cc2)c3cn(c4c3
    c(ncn4)N)[C@H]5[C@@H]([C@H]6[C@H](O5)COP
    (=O)(O[C@@H]7[C@@H]([C@@H](COP(=O)(O6)O)
    O[C@H]7n8cnc9c8N=C(NC9=O)N)O)O)O; NC1=Nc
    2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=
    O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O
    )(=O)O[C@@H]3[C@@H]4O)n6cc(c7ccc(cc7)c8c
    cccc8)c9c(N)ncnc69; c1ccc(cc1)c2ccc(cc2)
    c3cn(c4c3c(ncn4)N)C5C(C6C(O5)COP(=O)(OC7
    C(C(COP(=O)(O6)O)OC7n8cnc9c8N=C(NC9=O)N)
    O)O)O    		 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one;
    2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
    26580
    KWP    		 2 C17 H16 Cl2 N4 O2 InChI=1S/C17H16Cl2N4O2/c1
    8-14-2-1-13(9-15(14)19)23
    -10-12(5-8-24)16(22-23)21
    -17(25)11-3-6-20-7-4-11/h
    1-4,6-7,9,12,24H,5,8,10H2
    ,(H,21,22,25)/t12-/m0/s1;
    XHACMMNMQIKLAQ-LBPRGKRZSA-N    		 OCC[C@H]1CN(N=C1NC(=O)c2ccncc2)c3ccc(Cl)
    c(Cl)c3; c1cc(c(cc1N2CC(C(=N2)NC(=O)c3cc
    ncc3)CCO)Cl)Cl; OCC[CH]1CN(N=C1NC(=O)c2c
    cncc2)c3ccc(Cl)c(Cl)c3; c1cc(c(cc1N2C[C@
    @H](C(=N2)NC(=O)c3ccncc3)CCO)Cl)Cl    		 ~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide
    26581
    KWQ    		 1 C15 H20 N2 InChI=1S/C15H20N2/c1-10(2
    )9-14-15-12(7-8-16-14)11-
    5-3-4-6-13(11)17-15/h3-6,
    10,14,16-17H,7-9H2,1-2H3/
    t14-/m0/s1;
    XGCZMXRLVHTZLR-AWEZNQCLSA-N    		 CC(C)C[CH]1NCCc2c1[nH]c3ccccc23; CC(C)C[
    C@@H]1NCCc2c1[nH]c3ccccc23; CC(C)CC1c2c(
    c3ccccc3[nH]2)CCN1; CC(C)C[C@H]1c2c(c3cc
    ccc3[nH]2)CCN1    		 (1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
    26582
    KWR    		 1 C16 H15 N3 O3 InChI=1S/C16H15N3O3/c20-1
    4(7-11-3-2-6-17-10-11)18-
    12-4-1-5-13(8-12)22-16-9-
    15(21)19-16/h1-6,8,10,16H
    ,7,9H2,(H,18,20)(H,19,21)
    /t16-/m0/s1;
    OCMQJJQEZJQFRH-INIZCTEOSA-N    		 O=C1C[C@@H](N1)Oc2cccc(NC(=O)Cc3cccnc3)c
    2; O=C1C[CH](N1)Oc2cccc(NC(=O)Cc3cccnc3)
    c2; O=C(Cc1cccnc1)Nc1cccc(c1)OC1CC(=O)N1
    ; c1cc(cc(c1)OC2CC(=O)N2)NC(=O)Cc3cccnc3
    ; c1cc(cc(c1)O[C@H]2CC(=O)N2)NC(=O)Cc3cc
    cnc3    		 N-(3-{[(2S)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyridin-3-yl)acetamide
    26583
    KWS
    ZINC000098209093    		 0 C9 H13 N3 O4 InChI=1S/C9H13N3O4/c1-4-9
    (16)12(3-6(14)15)8(11-4)7
    (10)5(2)13/h5,7,13H,1,3,1
    0H2,2H3,(H,14,15)/t5-,7+/
    m1/s1;
    XVNVRKWEENONTK-VDTYLAMSSA-N    		 CC(C(C1=NC(=C)C(=O)N1CC(=O)O)N)O; C[CH](
    O)[CH](N)C1=NC(=C)C(=O)N1CC(O)=O; O=C1C(
    \N=C(N1CC(=O)O)C(N)C(O)C)=C; C[C@H]([C@@
    H](C1=NC(=C)C(=O)N1CC(=O)O)N)O; C[C@@H](
    O)[C@H](N)C1=NC(=C)C(=O)N1CC(O)=O    		 {2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-methylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    26584
    KWT
    CHEMBL428496
    DB08059
    ZINC000001619592    		 4 C23 H24 O8 InChI=1S/C23H24O8/c1-10(2
    4)30-13-7-22(2)12(5-6-14(
    22)25)16-18(13)23(3)15(9-
    28-4)31-21(27)11-8-29-20(
    17(11)23)19(16)26/h8,12-1
    3,15H,5-7,9H2,1-4H3/t12-,
    13+,15+,22-,23-/m0/s1;
    QDLHCMPXEPAAMD-QAIWCSMKSA-N    		 O=C3c2occ1C(=O)OC(C(c12)(C5=C3C4C(C(=O)C
    C4)(C)CC5OC(=O)C)C)COC; COC[CH]1OC(=O)c2
    coc3C(=O)C4=C([CH](C[C]5(C)[CH]4CCC5=O)O
    C(C)=O)[C]1(C)c23; CC(=O)O[C@@H]1C[C@]2(
    [C@@H](CCC2=O)C3=C1[C@@]4(c5c(coc5C3=O)C
    (=O)O[C@@H]4COC)C)C; COC[C@H]1OC(=O)c2co
    c3C(=O)C4=C([C@@H](C[C@@]5(C)[C@H]4CCC5=
    O)OC(C)=O)[C@]1(C)c23; CC(=O)OC1CC2(C(CC
    C2=O)C3=C1C4(c5c(coc5C3=O)C(=O)OC4COC)C)
    C    		 (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4, 3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE;
    [1S-(1A,6BA,9AB,11A,11BB)]-11-(ACETYLOXY)-1,6B,7,8,9A,10,11,11B-OCTAHYDRO-1-(METHOXYMETHLY) -9A,11B-DIMETHYL-3H-FURO[4,3,2-DE]INDENL[4,5-H]-2-BENZOPYRAN-3,6,9,TRIONE;
    WORTMANNIN
    26585
    KWU
    ZINC000014628728    		 0 C10 H11 N3 InChI=1S/C10H11N3/c1-11-7
    -8-2-3-9-10(6-8)13-5-4-12
    -9/h2-6,11H,7H2,1H3;
    QRZKMXOFPHWLCH-UHFFFAOYSA-N    		 CNCc1ccc2nccnc2c1; CNCc1cc2nccnc2cc1; CN
    Cc1ccc2c(c1)nccn2    		 N-methyl-1-(quinoxalin-6-yl)methanamine
    26586
    KWV
    CHEMBL4471351    		 2 C11 H11 Cl2 N3 O InChI=1S/C11H11Cl2N3O/c1-
    7(17)14-11-4-5-16(15-11)8
    -2-3-9(12)10(13)6-8/h2-3,
    6H,4-5H2,1H3,(H,14,15,17);
    CQPBYZABXGBFMI-UHFFFAOYSA-N    		 CC(=O)NC1=NN(CC1)c2ccc(c(c2)Cl)Cl; CC(=O
    )NC1=NN(CC1)c2ccc(Cl)c(Cl)c2    		 ~{N}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide
    26587
    KWW
    CHEMBL5086563    		 1 C19 H18 Cl2 N4 O InChI=1S/C19H18Cl2N4O/c20
    -16-7-6-14(10-17(16)21)18
    -15(12-25(24-18)9-8-22)19
    (26)23-11-13-4-2-1-3-5-13
    /h1-7,10,12H,8-9,11,22H2,
    (H,23,26);
    SGRJJBWZENVDRI-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)C
    l)CCN; NCCn1cc(C(=O)NCc2ccccc2)c(n1)c3cc
    c(Cl)c(Cl)c3    		 1-(2-azanylethyl)-3-(3,4-dichlorophenyl)-~{N}-(phenylmethyl)pyrazole-4-carboxamide
    26588
    KWX
    ZINC000004724920    		 1 C14 H15 Cl F N O3 InChI=1S/C14H15ClFNO3/c15
    -11-7-8(5-6-12(11)16)17-1
    3(18)9-3-1-2-4-10(9)14(19
    )20/h5-7,9-10H,1-4H2,(H,1
    7,18)(H,19,20)/t9-,10+/m0
    /s1;
    YFVRICTZIFANOE-VHSXEESVSA-N    		 OC(=O)[C@H]1CCCC[C@@H]1C(=O)Nc2ccc(F)c(C
    l)c2; c1cc(c(cc1NC(=O)[C@H]2CCCC[C@H]2C(
    =O)O)Cl)F; OC(=O)[CH]1CCCC[CH]1C(=O)Nc2c
    cc(F)c(Cl)c2; c1cc(c(cc1NC(=O)C2CCCCC2C(
    =O)O)Cl)F; OC(=O)C1CCCCC1C(=O)Nc1ccc(F)c
    (Cl)c1    		 (1S,2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
    26589
    KWY
    CHEMBL1475114
    ZINC000008598819    		 1 C26 H25 N3 O InChI=1S/C26H25N3O/c1-26(
    2,3)21-16-14-20(15-17-21)
    25(30)27-24-18-23(19-10-6
    -4-7-11-19)28-29(24)22-12
    -8-5-9-13-22/h4-18H,1-3H3
    ,(H,27,30);
    GTSXKUJFTQTICP-UHFFFAOYSA-N    		 CC(c4ccc(C(=O)Nc3cc(c1ccccc1)nn3c2ccccc2
    )cc4)(C)C; CC(C)(C)c1ccc(cc1)C(=O)Nc2cc(
    nn2c3ccccc3)c4ccccc4    		 4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
    26590
    KWZ
    CHEMBL1084400
    ZINC000049047453    		 1 C20 H21 F3 N4 InChI=1S/C20H21F3N4/c21-2
    0(22,23)16-7-4-6-15(12-16
    )18-13-17(25-19(14-24)26-
    18)8-5-11-27-9-2-1-3-10-2
    7/h4,6-7,12-13H,1-3,5,8-1
    1H2;
    XGXDWBUGQKHTSH-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)c2cc(CCCN3CCCCC3)nc(n2
    )C#N; c1cc(cc(c1)C(F)(F)F)c2cc(nc(n2)C#N
    )CCCN3CCCCC3    		 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
    26591
    KX0
    CHEMBL5314430
    DB17384    		 4 C20 H19 Cl N6 O InChI=1S/C20H19ClN6O/c1-1
    2-18-20(26-25-12)23-16-10
    -17(27-6-8-28-9-7-27)22-1
    1-14(16)19(24-18)13-4-2-3
    -5-15(13)21/h2-5,10-11H,6
    -9H2,1H3,(H2,23,25,26);
    DQFCVOOFMXEPOC-UHFFFAOYSA-N    		 Cc1c2c(n[nH]1)Nc3cc(ncc3C(=N2)c4ccccc4Cl
    )N5CCOCC5; Cc1[nH]nc2Nc3cc(ncc3C(=Nc12)c
    4ccccc4Cl)N5CCOCC5    		 Tinengotinib;
    4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3,6,8,11,13-hexaen-13-yl]morpholine
    26592
    KX1
    CHEMBL1084403
    ZINC000038216728    		 1 C20 H30 N4 InChI=1S/C20H30N4/c21-16-
    20-22-18(11-8-14-24-12-6-
    3-7-13-24)15-19(23-20)17-
    9-4-1-2-5-10-17/h15,17H,1
    -14H2;
    UTNIKRVBYGTXDR-UHFFFAOYSA-N    		 c1c(nc(nc1C2CCCCCC2)C#N)CCCN3CCCCC3; N#C
    c1nc(CCCN2CCCCC2)cc(n1)C3CCCCCC3    		 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile
    26593
    KX2
    CHEMBL505400
    ZINC000150344340    		 5 C34 H50 N4 O8 InChI=1S/C34H50N4O8/c1-20
    -16-24-29(36-12-15-38-13-
    7-8-14-38)26(39)19-25(31(
    24)41)37-33(42)21(2)10-9-
    11-27(44-5)32(46-34(35)43
    )23(4)18-22(3)30(40)28(17
    -20)45-6/h9-11,18-20,22,2
    7-28,30,32,36,40H,7-8,12-
    17H2,1-6H3,(H2,35,43)(H,3
    7,42)/b11-9-,21-10+,23-18
    +/t20-,22+,27+,28+,30-,32
    +/m1/s1;
    MNMYYWFEPBLDKF-JEVRCCDFSA-N    		 CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)
    C(=C(C1)C2=O)NCCN3CCCC3)C)OC)OC(=O)N)C)C
    )O)OC; C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(
    /[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C
    (=C(C1)C2=O)NCCN3CCCC3)/C)OC)OC(=O)N)\C)
    C)O)OC; CO[C@H]1C[C@H](C)CC2=C(NCCN3CCCC
    3)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@
    H](OC(N)=O)/C(=C/[C@H](C)[C@H]1O)C)C)C2=
    O; CO[CH]1C[CH](C)CC2=C(NCCN3CCCC3)C(=O)
    C=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(
    =C[CH](C)[CH]1O)C)C)C2=O; O=C2C3=C(NCCN1
    CCCC1)C(=O)C=C2NC(=O)C(=CC=CC(OC)C(OC(=O
    )N)C(=CC(C)C(O)C(OC)CC(C)C3)C)C    		 (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-{[2-(pyrrolidin-1-yl)ethyl]amino}-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
    26594
    KX3
    ZINC000014628730    		 0 C9 H9 N3 InChI=1S/C9H9N3/c10-6-7-1
    -2-8-9(5-7)12-4-3-11-8/h1
    -5H,6,10H2;
    LNYPHLYYOBNSPF-UHFFFAOYSA-N    		 c1cc2c(cc1CN)nccn2; NCc1ccc2nccnc2c1; NC
    c1cc2nccnc2cc1    		 1-(quinoxalin-6-yl)methanamine
    26595
    KX5
    CHEMBL5082195    		 1 C21 H19 Cl2 N3 O3 InChI=1S/C21H19Cl2N3O3/c2
    2-17-7-6-15(12-18(17)23)2
    0-16(13-26(25-20)11-9-19(
    27)28)21(29)24-10-8-14-4-
    2-1-3-5-14/h1-7,12-13H,8-
    11H2,(H,24,29)(H,27,28);
    WJCVJAAKDIWERJ-UHFFFAOYSA-N    		 c1ccc(cc1)CCNC(=O)c2cn(nc2c3ccc(c(c3)Cl)
    Cl)CCC(=O)O; OC(=O)CCn1cc(C(=O)NCCc2cccc
    c2)c(n1)c3ccc(Cl)c(Cl)c3    		 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid
    26596
    KX7
    CHEMBL258405
    ZINC000000620751    		 20 C16 H13 N3 O4 InChI=1S/C16H13N3O4/c20-1
    5-7-2-1-6-14(15)18-9-8-13
    (17-16(18)21)11-4-3-5-12(
    10-11)19(22)23/h1-8,10,20
    H,9H2,(H,17,21);
    RCEFMOGVOYEGJN-UHFFFAOYSA-N    		 c1ccc(c(c1)N2CC=C(NC2=O)c3cccc(c3)[N+](=
    O)[O-])O; Oc1ccccc1N2CC=C(NC2=O)c3cccc(c
    3)[N+]([O-])=O; C1C=C(NC(N1c2ccccc2O)=O)
    c3cc(ccc3)[N+]([O-])=O    		 Icilin;
    3-(2-hydroxyphenyl)-6-(3-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one
    26597
    KX8
    CHEMBL5089646    		 1 C21 H19 Cl2 N3 O3 InChI=1S/C21H19Cl2N3O3/c2
    2-17-9-8-15(11-18(17)23)2
    0-16(13-26(25-20)10-4-7-1
    9(27)28)21(29)24-12-14-5-
    2-1-3-6-14/h1-3,5-6,8-9,1
    1,13H,4,7,10,12H2,(H,24,2
    9)(H,27,28);
    OVYIHVKAGNTCMO-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)C
    l)CCCC(=O)O; OC(=O)CCCn1cc(C(=O)NCc2cccc
    c2)c(n1)c3ccc(Cl)c(Cl)c3    		 4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid
    26598
    KX9    		 1 C17 H15 Cl N4 O InChI=1S/C17H15ClN4O/c1-1
    2(13-4-2-5-14(18)10-13)17
    (23)21-15-11-19-8-6-16(15
    )22-9-3-7-20-22/h2-12H,1H
    3,(H,21,23)/t12-/m1/s1;
    LMUJWKIRCRWFKF-GFCCVEGCSA-N    		 C[CH](C(=O)Nc1cnccc1n2cccn2)c3cccc(Cl)c3
    ; C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cc
    cn3; Clc1cccc(c1)C(C)C(=O)Nc1cnccc1n1ccc
    n1; CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn
    3; C[C@@H](C(=O)Nc1cnccc1n2cccn2)c3cccc(
    Cl)c3    		 (2R)-2-(3-chlorophenyl)-N-[(4M)-4-(1H-pyrazol-1-yl)pyridin-3-yl]propanamide
    26599
    KXA
    CHEMBL1909991
    ZINC000034804215    		 2 C22 H19 Cl2 N3 O2 InChI=1S/C22H19Cl2N3O2/c1
    -12-15(10-25)20(14-8-7-13
    (23)9-17(14)24)16-11-27(2
    2(28)21(16)26-12)18-5-3-4
    -6-19(18)29-2/h3-9H,10-11
    ,25H2,1-2H3;
    YFKUZVBMNGNFRI-UHFFFAOYSA-N    		 Cc1c(c(c2c(n1)C(=O)N(C2)c3ccccc3OC)c4ccc
    (cc4Cl)Cl)CN; COc1ccccc1N2Cc3c(nc(C)c(CN
    )c3c4ccc(Cl)cc4Cl)C2=O; Clc4ccc(c2c(c(nc
    3C(=O)N(c1ccccc1OC)Cc23)C)CN)c(Cl)c4    		 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
    26600
    KXB
    CHEMBL1910114
    ZINC000034804770    		 2 C18 H19 Cl2 N3 O2 InChI=1S/C18H19Cl2N3O2/c1
    -10-13(8-21)16(12-4-3-11(
    19)7-15(12)20)14-9-23(5-6
    -25-2)18(24)17(14)22-10/h
    3-4,7H,5-6,8-9,21H2,1-2H3;
    CLNAIMPDNPYUGV-UHFFFAOYSA-N    		 Clc3ccc(c1c(c(nc2C(=O)N(Cc12)CCOC)C)CN)c
    (Cl)c3; Cc1c(c(c2c(n1)C(=O)N(C2)CCOC)c3c
    cc(cc3Cl)Cl)CN; COCCN1Cc2c(nc(C)c(CN)c2c
    3ccc(Cl)cc3Cl)C1=O    		 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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