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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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    41401 W55
    ZINC000000158998    		 1 C10 H8 O3 InChI=1S/C10H8O3/c11-10(1
    2)8-5-7-3-1-2-4-9(7)13-6-
    8/h1-5H,6H2,(H,11,12);
    DEBZQUFVQZPPLC-UHFFFAOYSA-N    		 OC(=O)C1=Cc2ccccc2OC1; c1ccc2c(c1)C=C(CO
    2)C(=O)O; O=C(O)C1=Cc2ccccc2OC1    		 2H-1-benzopyran-3-carboxylic acid
    41402 W56
    CHEMBL165024
    DB08724
    ZINC000001530456    		 1 C19 H24 N2 O3 InChI=1S/C19H24N2O3/c1-14
    -12-18(24-21-14)6-4-3-5-1
    1-22-17-9-7-16(8-10-17)19
    -20-15(2)13-23-19/h7-10,1
    2,15H,3-6,11,13H2,1-2H3/t
    15-/m0/s1;
    UXIYKMARWUSIKU-HNNXBMFYSA-N    		 N1=C(OCC1C)c3ccc(OCCCCCc2onc(c2)C)cc3; C
    c1cc(on1)CCCCCOc2ccc(cc2)C3=N[C@H](CO3)C
    ; Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NC(CO3)C;
    C[CH]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc
    2; C[C@H]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3
    )cc2    		 5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE;
    COMPOUND V(S)
    41403 W57 1 C10 H10 N6 O2 InChI=1S/C10H10N6O2/c1-17
    -7-2-6(18-15-7)3-16-5-14-
    9(11)8-10(16)13-4-12-8/h2
    ,4-5H,3,11H2,1H3;
    QLMLRFCQHHBNLC-UHFFFAOYSA-N    		 COc1cc(on1)Cn2cnc(c-3ncnc23)N; COc1cc(Cn
    2cnc(N)c3ncnc23)on1; c3(CN2C=NC(=C1N=CN=
    C12)N)onc(c3)OC    		 3-[(3-methoxy-1,2-oxazol-5-yl)methyl]-3H-purin-6-amine
    41404 W58 1 C13 H15 N InChI=1S/C13H15N/c1-2-13(
    9-14-7-1)12-6-4-10-3-5-11
    (10)8-12/h2,4,6,8,14H,1,3
    ,5,7,9H2;
    MOJPEWKNYNURQQ-UHFFFAOYSA-N    		 C1CC=C(CN1)c2ccc3CCc3c2; c1cc2c(cc1C3=CC
    CNC3)CC2    		 5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine
    41405 W59
    CHEMBL24787
    DB08725    		 1 C22 H30 N2 O3 InChI=1S/C22H30N2O3/c1-3-
    19-16-26-22(23-19)18-10-1
    2-20(13-11-18)25-14-8-6-4
    -5-7-9-21-15-17(2)24-27-2
    1/h10-13,15,19H,3-9,14,16
    H2,1-2H3/t19-/m0/s1;
    PZDSRPCFNWOUFP-IBGZPJMESA-N    		 CC[C@H]1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc(n
    o3)C; CCC1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc
    (no3)C; CC[CH]1COC(=N1)c2ccc(OCCCCCCCc3o
    nc(C)c3)cc2; CC[C@H]1COC(=N1)c2ccc(OCCCC
    CCCc3onc(C)c3)cc2; N1=C(OCC1CC)c3ccc(OCC
    CCCCCc2onc(c2)C)cc3    		 5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
    COMPOUND III(S)
    41406 W5A 1 C10 H10 N6 S InChI=1S/C10H10N6S/c1-6-1
    5-7(3-17-6)2-16-5-14-9(11
    )8-10(16)13-4-12-8/h3-5H,
    2,11H2,1H3;
    RQKKPLMKELKMJU-UHFFFAOYSA-N    		 Cc1nc(cs1)Cn2cnc(c-3ncnc23)N; Cc1scc(Cn2
    cnc(N)c3ncnc23)n1; c1(csc(n1)C)CN2C=3C(=
    C(N)N=C2)N=CN=3    		 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3H-purin-6-amine
    41407 W5B 2 C12 H10 O InChI=1S/C12H10O/c13-12-8
    -4-7-11(9-12)10-5-2-1-3-6
    -10/h1-9,13H;
    UBXYXCRCOKCZIT-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc(c2)O; Oc1cccc(c1)c2cccc
    c2    		 3-phenylphenol
    41408 W5C
    ZINC000000273623    		 1 C11 H11 N3 O S InChI=1S/C11H11N3OS/c1-14
    -8-12-13-11(14)16-7-10(15
    )9-5-3-2-4-6-9/h2-6,8H,7H
    2,1H3;
    MQPQQMUJJODTTJ-UHFFFAOYSA-N    		 Cn1cnnc1SCC(=O)c2ccccc2; Cn1cnnc1SCC(=O)
    c1ccccc1    		 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one
    41409 W5D 1 C13 H18 N4 O InChI=1S/C13H18N4O/c1-2-6
    -17(7-9-18-8-3-1)13-11-4-
    5-14-12(11)15-10-16-13/h4
    -5,10H,1-3,6-9H2,(H,14,15
    ,16);
    UZDOXWRWKJXTPZ-UHFFFAOYSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCCCOCC3; c2(c1ccnc
    1ncn2)N3CCOCCCCC3; C1CCOCCN(CC1)c2ncnc3[
    nH]ccc23    		 4-(1,4-oxazonan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
    41410 W5E 2 C22 H15 N O6 InChI=1S/C22H15NO6/c24-15
    -3-1-2-12(8-15)13-4-6-18-
    16(9-13)17(21(27)22(28)29
    )11-23(18)14-5-7-19(25)20
    (26)10-14/h1-11,24-26H,(H
    ,28,29);
    YLJSVPRLLLDXAV-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2ccc3c(c2)c(cn3c4ccc(c(c4)
    O)O)C(=O)C(=O)O; Oc1cccc(c1)c2ccc3n(cc(C
    (=O)C(O)=O)c3c2)c4ccc(O)c(O)c4    		 2-[1-[3,4-bis(oxidanyl)phenyl]-5-(3-hydroxyphenyl)indol-3-yl]-2-oxidanylidene-ethanoic acid
    41411 W5F 1 C24 H24 F N O3 InChI=1S/C24H24FNO3/c1-26
    (17-24(27)28)16-15-23(20-
    7-11-21(25)12-8-20)29-22-
    13-9-19(10-14-22)18-5-3-2
    -4-6-18/h2-14,23H,15-17H2
    ,1H3,(H,27,28)/t23-/m1/s1;
    FDORQEIHOKEJNX-HSZRJFAPSA-N    		 CN(CC[C@@H](Oc1ccc(cc1)c2ccccc2)c3ccc(F)
    cc3)CC(O)=O; CN(CC[C@H](c1ccc(cc1)F)Oc2c
    cc(cc2)c3ccccc3)CC(=O)O; CN(CC[CH](Oc1cc
    c(cc1)c2ccccc2)c3ccc(F)cc3)CC(O)=O; CN(C
    CC(c1ccc(cc1)F)Oc2ccc(cc2)c3ccccc3)CC(=O
    )O    		 ALX5407;
    2-[[(3~{R})-3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methyl-amino]ethanoic acid;
    ALX-5407;
    (R)-NFPS
    41412 W5G 1 C13 H16 N4 InChI=1S/C13H16N4/c1-3-13
    (4-5-13)8-17(7-1)12-10-2-
    6-14-11(10)15-9-16-12/h2,
    6,9H,1,3-5,7-8H2,(H,14,15
    ,16);
    GGTHBUVHAUVHID-UHFFFAOYSA-N    		 n2c1nccc1c(nc2)N4CCCC3(CC3)C4; C1CN(CC2(
    C1)CC2)c3ncnc4[nH]ccc34; c1c[nH]c2c1c(nc
    n2)N3CCCC4(C3)CC4    		 4-(5-azaspiro[2.5]octan-5-yl)-7H-pyrrolo[2,3-d]pyrimidine
    41413 W5H
    ZINC000005783630    		 1 C7 H9 N O2 InChI=1S/C7H9NO2/c1-8-4-2
    -3-6(8)5-7(9)10/h2-4H,5H2
    ,1H3,(H,9,10);
    SYYOUHJJSOLSJD-UHFFFAOYSA-N    		 Cn1cccc1CC(=O)O; Cn1cccc1CC(O)=O; OC(=O)
    Cc1cccn1C    		 (1-methyl-1H-pyrrol-2-yl)acetic acid
    41414 W5I
    ZINC000019861874    		 1 C10 H13 N O4 InChI=1S/C10H13NO4/c1-15-
    10(14)7(11)4-6-2-3-8(12)9
    (13)5-6/h2-3,5,7,12-13H,4
    ,11H2,1H3/t7-/m1/s1;
    XBBDACCLCFWBSI-SSDOTTSWSA-N    		 COC(=O)[CH](N)Cc1ccc(O)c(O)c1; COC(=O)[C
    @@H](Cc1ccc(c(c1)O)O)N; COC(=O)[C@H](N)C
    c1ccc(O)c(O)c1; COC(=O)C(Cc1ccc(c(c1)O)O
    )N    		 L-Dopa methyl ester;
    methyl (2R)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate;
    melevodopa;
    levodopa methyl ester (LDME)
    41415 W5J
    CHEMBL5203439    		 1 C10 H12 N4 O2 InChI=1S/C10H12N4O2/c1-14
    (5-3-8(15)16)10-7-2-4-11-
    9(7)12-6-13-10/h2,4,6H,3,
    5H2,1H3,(H,15,16)(H,11,12
    ,13);
    GRUOKIVOQBHPDL-UHFFFAOYSA-N    		 CN(CCC(O)=O)c1ncnc2[nH]ccc12; CN(CCC(=O)
    O)c1c2cc[nH]c2ncn1; c1nc2nccc2c(n1)N(C)C
    CC(O)=O    		 N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine
    41416 W5K 2 C20 H26 F N O3 InChI=1S/C20H26FNO3/c1-3-
    20(25-14(2)13-24)17-9-8-1
    5(12-19(17)22-10-11-23)16
    -6-4-5-7-18(16)21/h4-9,12
    ,14,20,22-24H,3,10-11,13H
    2,1-2H3/t14-,20-/m1/s1;
    FZXGUZYCKURVPY-JLTOFOAXSA-N    		 CC[CH](O[CH](C)CO)c1ccc(cc1NCCO)c2ccccc2
    F; CC[C@@H](O[C@H](C)CO)c1ccc(cc1NCCO)c2
    ccccc2F; CCC(c1ccc(cc1NCCO)c2ccccc2F)OC(
    C)CO; CC[C@H](c1ccc(cc1NCCO)c2ccccc2F)O[
    C@H](C)CO    		 (2~{R})-2-[(1~{R})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol
    41417 W5L
    ZINC000002685828    		 1 C10 H14 Cl N O2 InChI=1S/C10H14ClNO2/c1-7
    -4-9(2-3-10(7)11)14-6-8(1
    3)5-12/h2-4,8,13H,5-6,12H
    2,1H3/t8-/m1/s1;
    GRDZVACAKYVZEP-MRVPVSSYSA-N    		 Cc1cc(ccc1Cl)OC[C@@H](CN)O; Cc1cc(OC[C@H
    ](O)CN)ccc1Cl; Cc1cc(OCC(O)CN)ccc1Cl; Cc
    1cc(ccc1Cl)OCC(CN)O; Cc1cc(OC[CH](O)CN)c
    cc1Cl    		 (2R)-1-amino-3-(4-chloro-3-methylphenoxy)propan-2-ol
    41418 W5M
    CHEMBL66076    		 1 C6 H8 N6 InChI=1S/C6H8N6/c1-12-2-9
    -3-4(7)10-6(8)11-5(3)12/h
    2H,1H3,(H4,7,8,10,11);
    NMJOZGVQPPGGFV-UHFFFAOYSA-N    		 Cn2cnc1c(nc(N)nc12)N; Cn1cnc2c(N)nc(N)nc
    12; Cn1cnc2c1nc(nc2N)N    		 9-methyl-9H-purine-2,6-diamine
    41419 W5N 2 C23 H40 N2 O5 InChI=1S/C23H40N2O5/c1-14
    (2)6-11-18-23(4,30-18)20-
    19(28-5)17(12-13-22(20,3)
    27)29-21(26)25-16-9-7-15(
    24)8-10-16/h6,15-20,27H,7
    -13,24H2,1-5H3,(H,25,26)/
    t15-,16-,17-,18+,19-,20+,
    22-,23+/m1/s1;
    HIVGAXHLTXHXTO-PGPLIXAESA-N    		 CO[C@@H]1[C@@H](CC[C@@](C)(O)[C@H]1[C@@]
    2(C)O[C@H]2CC=C(C)C)OC(=O)N[C@H]3CC[C@H]
    (N)CC3; CO[CH]1[CH](CC[C](C)(O)[CH]1[C]2
    (C)O[CH]2CC=C(C)C)OC(=O)N[CH]3CC[CH](N)C
    C3; CC(=CCC1C(O1)(C)C2C(C(CCC2(C)O)OC(=O
    )NC3CCC(CC3)N)OC)C; CC(=CC[C@H]1[C@@](O1
    )(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC(
    =O)NC3CCC(CC3)N)OC)C    		 [(1~{R},2~{S},3~{S},4~{R})-2-methoxy-4-methyl-3-[(2~{R},3~{S})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxidanyl-cyclohexyl] ~{N}-(4-azanylcyclohexyl)carbamate;
    (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl N-(trans-4-aminocyclohexyl)carbamate
    41420 W5O 1 C20 H20 Cl F3 N2 O InChI=1S/C20H20ClF3N2O/c2
    1-17-14(9-6-10-15(17)20(2
    2,23)24)19(27)26-18(13-7-
    2-1-3-8-13)16-11-4-5-12-2
    5-16/h1-3,6-10,16,18,25H,
    4-5,11-12H2,(H,26,27)/t16
    -,18-/m1/s1;
    MEZRZVWPLXVLSO-SJLPKXTDSA-N    		 c1ccc(cc1)C(C2CCCCN2)NC(=O)c3cccc(c3Cl)C
    (F)(F)F; FC(F)(F)c1cccc(C(=O)N[CH]([CH]2
    CCCCN2)c3ccccc3)c1Cl; c1ccc(cc1)[C@H]([C
    @H]2CCCCN2)NC(=O)c3cccc(c3Cl)C(F)(F)F; F
    C(F)(F)c1cccc(C(=O)N[C@@H]([C@H]2CCCCN2)
    c3ccccc3)c1Cl    		 SSR504734;
    2-chloranyl-~{N}-[(~{R})-phenyl-[(2~{R})-piperidin-2-yl]methyl]-3-(trifluoromethyl)benzamide
    41421 W5P
    CHEMBL5194582
    ZINC000336438344    		 1 C11 H13 F N4 InChI=1S/C11H13FN4/c12-8-
    2-1-5-16(6-8)11-9-3-4-13-
    10(9)14-7-15-11/h3-4,7-8H
    ,1-2,5-6H2,(H,13,14,15)/t
    8-/m1/s1;
    QSYGVQIPKLCKAM-MRVPVSSYSA-N    		 F[CH]1CCCN(C1)c2ncnc3[nH]ccc23; c1c[nH]c
    2c1c(ncn2)N3CCCC(C3)F; c1nc3nccc3c(n1)N2
    CCCC(F)C2; c1c[nH]c2c1c(ncn2)N3CCC[C@H](
    C3)F; F[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23    		 4-[(3R)-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    41422 W5Q
    ZINC000035138949    		 1 C12 H16 F2 N2 O InChI=1S/C12H16F2N2O/c1-3
    -15-12(17)7-16-8(2)10-5-4
    -9(13)6-11(10)14/h4-6,8,1
    6H,3,7H2,1-2H3,(H,15,17)/
    t8-/m0/s1;
    MBDHDPFJMNIJOR-QMMMGPOBSA-N    		 CCNC(=O)CN[C@@H](C)c1ccc(cc1F)F; CCNC(=O
    )CN[C@@H](C)c1ccc(F)cc1F; CCNC(=O)CNC(C)
    c1ccc(cc1F)F; CCNC(=O)CN[CH](C)c1ccc(F)c
    c1F; Fc1cc(F)ccc1C(C)NCC(=O)NCC    		 N~2~-[(1S)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide
    41423 W5R
    CHEMBL5315627    		 2 C25 H34 F3 N3 O4 InChI=1S/C25H34F3N3O4/c1-
    29(2)14-12-18-21(23(32)34
    -6)20(16-8-10-17(11-9-16)
    25(26,27)28)22(24(33)35-7
    )19(31(18)5)13-15-30(3)4/
    h8-11,20H,12-15H2,1-7H3;
    VUSSPBFUEJHDJC-UHFFFAOYSA-N    		 CN1C(=C(C(C(=C1CCN(C)C)C(=O)OC)c2ccc(cc2
    )C(F)(F)F)C(=O)OC)CCN(C)C; COC(=O)C1=C(C
    CN(C)C)N(C)C(=C(C1c2ccc(cc2)C(F)(F)F)C(=
    O)OC)CCN(C)C    		 dimethyl 2,6-bis[2-(dimethylamino)ethyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate
    41424 W5S
    ZINC000003888754    		 1 C13 H14 N4 O InChI=1S/C13H14N4O/c1-8-9
    (2)17(6-10-4-3-5-18-10)13
    -11(8)12(14)15-7-16-13/h3
    -5,7H,6H2,1-2H3,(H2,14,15
    ,16);
    JOCMWXDUQHVTDD-UHFFFAOYSA-N    		 n1(c2c(c(c1C)C)c(ncn2)N)Cc3ccco3; Cc1c(n
    (c2c1c(ncn2)N)Cc3ccco3)C; Cc1n(Cc2occc2)
    c3ncnc(N)c3c1C    		 7-[(furan-2-yl)methyl]-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    41425 W5T 1 C14 H19 Cl N2 O3 S InChI=1S/C14H19ClN2O3S/c1
    -11(18)16-10-12-6-8-17(9-
    7-12)21(19,20)14-4-2-13(1
    5)3-5-14/h2-5,12H,6-10H2,
    1H3,(H,16,18);
    TUFYUMNYEVIILH-UHFFFAOYSA-N    		 CC(=O)NCC1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cl;
    CC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Cl)c
    c2    		 ~{N}-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
    41426 W5U
    CHEMBL4545780
    ZINC000000213474    		 2 C11 H15 F N2 O InChI=1S/C11H15FN2O/c1-14
    (2)8-7-13-11(15)9-3-5-10(
    12)6-4-9/h3-6H,7-8H2,1-2H
    3,(H,13,15);
    XLSAVXTWRCBMRA-UHFFFAOYSA-N    		 O=C(NCCN(C)C)c1ccc(F)cc1; CN(C)CCNC(=O)c
    1ccc(F)cc1; CN(C)CCNC(=O)c1ccc(cc1)F    		 N-[2-(dimethylamino)ethyl]-4-fluorobenzamide
    41427 W5V 2 C19 H16 F2 N4 O4 InChI=1S/C19H16F2N4O4/c1-
    29-13-9-10(5-7-22-13)6-8-
    23-18(27)15-16(26)19(28)2
    5-17(24-15)14-11(20)3-2-4
    -12(14)21/h2-5,7,9,26H,6,
    8H2,1H3,(H,23,27)(H,24,25
    ,28);
    PXMDINKIDXMYND-UHFFFAOYSA-N    		 COc1cc(ccn1)CCNC(=O)C2=C(C(=O)N=C(N2)c3c
    (cccc3F)F)O; COc1cc(CCNC(=O)C2=C(O)C(=O)
    N=C(N2)c3c(F)cccc3F)ccn1; C2(=C(C(=O)N=C
    (c1c(F)cccc1F)N2)O)C(=O)NCCc3cc(OC)ncc3    		 2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
    41428 W5W 1 C18 H20 O7 InChI=1S/C18H20O7/c1-7-6-
    10(19)8(2)13-11(7)17(22)2
    5-14-9(3)12(20)15(21)18(4
    ,23-5)16(14)24-13/h6,15-1
    6,19,21H,1-5H3/t15-,16+,1
    8+/m1/s1;
    KMXWTZIYEQGIFH-RYRKJORJSA-N    		 CO[C@@]1(C)[C@H](O)C(=O)C(=C2OC(=O)c3c(C
    )cc(O)c(C)c3O[C@H]12)C; Cc1cc(c(c2c1C(=O
    )OC3=C(C(=O)C(C(C3O2)(C)OC)O)C)C)O; CO[C
    ]1(C)[CH](O)C(=O)C(=C2OC(=O)c3c(C)cc(O)c
    (C)c3O[CH]12)C; Cc1cc(c(c2c1C(=O)OC3=C(C
    (=O)[C@H]([C@]([C@H]3O2)(C)OC)O)C)C)O    		 (1S,2S,11aS)-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-2,11a-dihydrobenzo[b][1,4]benzodioxepine-3,6-dione
    41429 W5X 1 C19 H22 Cl F N4 O InChI=1S/C19H22ClFN4O/c1-
    23-7-13-14(8-23)15(13)9-2
    5(19(26)18-10-24(2)11-22-
    18)6-12-3-4-17(21)16(20)5
    -12/h3-5,10-11,13-15H,6-9
    H2,1-2H3/t13-,14+,15-;
    KYLOBHXXQOZRKK-QDMKHBRRSA-N    		 Cn1cc(nc1)C(=O)N(Cc2ccc(c(c2)Cl)F)CC3[C@
    H]4[C@@H]3CN(C4)C; Cn1cc(nc1)C(=O)N(Cc2c
    cc(c(c2)Cl)F)CC3C4C3CN(C4)C; CN1C[CH]2[C
    H](C1)C2CN(Cc3ccc(F)c(Cl)c3)C(=O)c4cn(C)
    cn4; CN1C[C@@H]2[C@H](C1)C2CN(Cc3ccc(F)c
    (Cl)c3)C(=O)c4cn(C)cn4    		 PF-3463275;
    ~{N}-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-1-methyl-~{N}-[[(1~{R},5~{S})-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]imidazole-4-carboxamide
    41430 W5Y
    CHEMBL1162053
    ZINC000028865861    		 3 C19 H23 N7 O7 S InChI=1S/C19H23N7O7S/c20-
    11(6-10-4-2-1-3-5-10)18(2
    9)25-34(30,31)32-7-12-14(
    27)15(28)19(33-12)26-9-24
    -13-16(21)22-8-23-17(13)2
    6/h1-5,8-9,11-12,14-15,19
    ,27-28H,6-7,20H2,(H,25,29
    )(H2,21,22,23)/t11-,12+,1
    4+,15+,19+/m0/s1;
    QGOJGCAOMCBQFJ-QTOWJTHWSA-N    		 N[CH](Cc1ccccc1)C(=O)N[S](=O)(=O)OC[CH]2
    O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34; c1
    ccc(cc1)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2
    [C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
    )N; c1ccccc1CC(N)C(=O)NS(=O)(OCC2OC(C(C2
    O)O)n3c4c(nc3)c(ncn4)N)=O; c1ccc(cc1)CC(
    C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc
    4N)O)O)N; N[C@@H](Cc1ccccc1)C(=O)N[S](=O
    )(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3c
    nc4c(N)ncnc34    		 5'-O-(L-phenylalanylsulfamoyl)adenosine
    41431 W5Z
    CHEMBL3494125
    ZINC000041816232    		 3 C12 H12 F N3 O InChI=1S/C12H12FN3O/c13-1
    1-3-1-2-10(8-11)12(17)15-
    5-7-16-6-4-14-9-16/h1-4,6
    ,8-9H,5,7H2,(H,15,17);
    JDPNLLCNTLNJHF-UHFFFAOYSA-N    		 Fc1cccc(c1)C(=O)NCCn2ccnc2; c1cc(cc(c1)F
    )C(=O)NCCn2ccnc2; Fc1cccc(c1)C(=O)NCCn1c
    cnc1    		 3-fluoro-N-[2-(1H-imidazol-1-yl)ethyl]benzamide
    41432 W61
    CHEMBL2058971
    ZINC000084690752    		 2 C22 H26 F3 N5 O S InChI=1S/C22H26F3N5OS/c23
    -22(24,25)20-12-19(16-3-1
    -2-4-17(16)27-20)29-7-5-2
    8(6-8-29)15-11-18(26-13-1
    5)21(31)30-9-10-32-14-30/
    h1-4,12,15,18,26H,5-11,13
    -14H2/t15-,18-/m0/s1;
    JWKZKADFQDTDIU-YJBOKZPZSA-N    		 FC(F)(F)c1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C
    3)C(=O)N4CCSC4)c5ccccc5n1; c1ccc2c(c1)c(
    cc(n2)C(F)(F)F)N3CCN(CC3)[C@H]4C[C@H](NC
    4)C(=O)N5CCSC5; c1ccc2c(c1)c(cc(n2)C(F)(
    F)F)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5; FC(
    F)(F)c1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O)
    N4CCSC4)c5ccccc5n1; O=C(N1CCSC1)C5NCC(N4
    CCN(c2c3ccccc3nc(c2)C(F)(F)F)CC4)C5    		 1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone
    41433 W62
    CHEMBL31184
    ZINC000001530818    		 2 C20 H12 InChI=1S/C20H12/c1-2-7-17
    -15(4-1)12-16-9-8-13-5-3-
    6-14-10-11-18(17)20(16)19
    (13)14/h1-12H;
    FMMWHPNWAFZXNH-UHFFFAOYSA-N    		 c1ccc2c(c1)cc3ccc4cccc5c4c3c2cc5; c1ccc2
    c(c1)cc3ccc4cccc5ccc2c3c45    		 benzo[a]pyrene
    41434 W63
    ZINC000007198471    		 3 C11 H14 Cl N O2 S InChI=1S/C11H14ClNO2S/c1-
    8(16-6-5-14)11(15)13-10-4
    -2-3-9(12)7-10/h2-4,7-8,1
    4H,5-6H2,1H3,(H,13,15)/t8
    -/m0/s1;
    UXGQSNBNMMTFDK-QMMMGPOBSA-N    		 C[CH](SCCO)C(=O)Nc1cccc(Cl)c1; Clc1cc(NC
    (=O)C(C)SCCO)ccc1; C[C@H](SCCO)C(=O)Nc1c
    ccc(Cl)c1; C[C@@H](C(=O)Nc1cccc(c1)Cl)SC
    CO; CC(C(=O)Nc1cccc(c1)Cl)SCCO    		 (2S)-N-(3-chlorophenyl)-2-[(2-hydroxyethyl)sulfanyl]propanamide
    41435 W64
    CHEMBL3818545
    ZINC000584905750    		 8 C18 H25 N5 InChI=1S/C18H25N5/c1-14-9
    -16(21-18(19)10-14)4-3-15
    -11-17(13-20-12-15)23-7-5
    -22(2)6-8-23/h9-13H,3-8H2
    ,1-2H3,(H2,19,21);
    QJETXLUKROHQMG-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)N3CCN(CC3)C; C
    N1CCN(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2    		 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine
    41436 W65
    ZINC000001708231    		 1 C8 H6 F2 O InChI=1S/C8H6F2O/c9-8(10)
    7(11)6-4-2-1-3-5-6/h1-5,8
    H;
    OLYKCPDTXVZOQF-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)C(F)F; FC(F)C(=O)c1ccccc1 2,2-bis(fluoranyl)-1-phenyl-ethanone
    41437 W66
    CHEMBL3818373
    ZINC000584905758    		 4 C17 H24 N4 InChI=1S/C17H24N4/c1-13-8
    -16(21-17(18)9-13)6-5-15-
    10-14(11-20-12-15)4-3-7-1
    9-2/h8-12,19H,3-7H2,1-2H3
    ,(H2,18,21);
    YUXWMCKGSHXUGW-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)CCCNC; CNCCCc1
    cncc(CCc2cc(C)cc(N)n2)c1    		 4-METHYL-6-(2-(5-(3-(METHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)PYRIDIN-2-AMINE
    41438 W67
    CHEMBL3818566
    ZINC000584905752    		 8 C18 H26 N4 InChI=1S/C18H26N4/c1-14-9
    -17(21-18(19)10-14)7-6-16
    -11-15(12-20-13-16)5-4-8-
    22(2)3/h9-13H,4-8H2,1-3H3
    ,(H2,19,21);
    TUAXAWZDVAYXFN-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)CCCN(C)C; CN(C
    )CCCc1cncc(CCc2cc(C)cc(N)n2)c1    		 6-(2-(5-(3-(DIMETHYLAMINO)PROPYL)PYRIDIN-3-YL)ETHYL)-4-METHYLPYRIDIN-2-AMINE
    41439 W68
    CHEMBL4079135    		 8 C18 H24 F N3 InChI=1S/C18H24FN3/c1-13-
    8-17(22-18(20)9-13)6-5-15
    -10-14(4-3-7-21-2)11-16(1
    9)12-15/h8-12,21H,3-7H2,1
    -2H3,(H2,20,22);
    PEJWJTGGAYICCM-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCCNC; CNCC
    Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1; Fc2cc(CC
    c1cc(cc(n1)N)C)cc(c2)CCCNC    		 6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine
    41440 W69
    CHEMBL4094689    		 8 C19 H26 F N3 InChI=1S/C19H26FN3/c1-14-
    9-18(22-19(21)10-14)7-6-1
    6-11-15(12-17(20)13-16)5-
    4-8-23(2)3/h9-13H,4-8H2,1
    -3H3,(H2,21,22);
    QAFLXFWRGFNYKW-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCCN(C)C; C
    N(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1; Fc
    1cc(cc(c1)CCCN(C)C)CCc2cc(cc(n2)N)C    		 6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine
    41441 W6A
    CHEMBL312668
    ZINC000001683100    		 1 C9 H6 Cl N O2 InChI=1S/C9H6ClNO2/c10-6-
    2-1-3-7-5(6)4-8(11-7)9(12
    )13/h1-4,11H,(H,12,13);
    VXZHQADIRFFCMJ-UHFFFAOYSA-N    		 c2cc1c(cc(C(O)=O)n1)c(c2)Cl; c1cc2c(cc([
    nH]2)C(=O)O)c(c1)Cl; OC(=O)c1[nH]c2cccc(
    Cl)c2c1    		 4-chloro-1H-indole-2-carboxylic acid
    41442 W6B 1 C19 H13 Cl F N O2 InChI=1S/C19H13ClFNO2/c20
    -15-7-4-8-17(18(15)12-5-2
    -1-3-6-12)22-16-10-9-13(2
    1)11-14(16)19(23)24/h1-11
    ,22H,(H,23,24);
    SQBLSUWMJNVDPR-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(cccc2Cl)Nc3ccc(cc3C(=O)O)F
    ; OC(=O)c1cc(F)ccc1Nc2cccc(Cl)c2c3ccccc3    		 2-[(3-chloranyl-2-phenyl-phenyl)amino]-5-fluoranyl-benzoic acid
    41443 W6C
    ZINC000058282474    		 1 C10 H17 N3 O3 InChI=1S/C10H17N3O3/c1-7(
    6-16-3)11-10(15)8-4-5-9(1
    4)13(2)12-8/h7H,4-6H2,1-3
    H3,(H,11,15)/t7-/m0/s1;
    NVYYVNOWRGBMCS-ZETCQYMHSA-N    		 CC(COC)NC(=O)C1=NN(C(=O)CC1)C; COC[C@H](
    C)NC(=O)C1=NN(C)C(=O)CC1; C[C@@H](COC)NC
    (=O)C1=NN(C(=O)CC1)C; O=C(NC(C)COC)C=1CC
    C(=O)N(C)N=1; COC[CH](C)NC(=O)C1=NN(C)C(
    =O)CC1    		 N-[(2S)-1-methoxypropan-2-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
    41444 W6D
    CHEMBL4538677
    ZINC000032199226    		 1 C9 H8 N2 O InChI=1S/C9H8N2O/c10-9(12
    )7-2-1-3-8-6(7)4-5-11-8/h
    1-5,11H,(H2,10,12);
    ACRGIRLCXXEJCS-UHFFFAOYSA-N    		 c1cc(c2cc[nH]c2c1)C(=O)N; NC(=O)c1cccc2[
    nH]ccc12; c2nc1cccc(C(N)=O)c1c2    		 1H-indole-4-carboxamide
    41445 W6E 2 C10 H8 N6 InChI=1S/C10H8N6/c11-10-1
    2-4-7-2-1-6(3-8(7)14-10)9
    -5-13-16-15-9/h1-5H,(H2,1
    1,12,14)(H,13,15,16);
    BRODMNADNZNYMX-UHFFFAOYSA-N    		 c1cc2cnc(nc2cc1c3cnn[nH]3)N; Nc1ncc2ccc(
    cc2n1)c3[nH]nnc3    		 7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine
    41446 W6F 0 C39 H51 N6 O6 S2 InChI=1S/C39H50N6O6S2/c1-
    27-11-12-29-28(13-16-44(2
    )32(29)23-27)24-37-45(31-
    7-3-4-8-33(31)53-37)25-36
    (47)41-15-18-50-20-22-51-
    21-19-49-17-14-40-35(46)1
    0-6-5-9-34-38-30(26-52-34
    )42-39(48)43-38/h3-4,7-8,
    11-13,16,23-24,30,34,38H,
    5-6,9-10,14-15,17-22,25-2
    6H2,1-2H3,(H3-,40,41,42,4
    3,46,47,48)/p+1/t30-,34-,
    38?/m0/s1;
    OPDJCBUXWAHTAM-PJXAABHXSA-O    		 Cc1ccc2c(c1)N(C=CC2=Cc3[n+](c4ccccc4s3)C
    C(=O)NCCOCCOCCOCCNC(=O)CCCCC5C6C(CS5)NC(
    =O)N6)C; Cc1ccc\2c(c1)N(C=C/C2=C\c3[n+](
    c4ccccc4s3)CC(=O)NCCOCCOCCOCCNC(=O)CCCC[
    C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)C; CN1C=C
    C(=Cc2sc3ccccc3[n+]2CC(=O)NCCOCCOCCOCCNC
    (=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c6ccc(
    C)cc16; O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC
    (=O)C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4cc(C
    )ccc43)SCC2N1; CN1C=CC(=C\c2sc3ccccc3[n+
    ]2CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[
    C@@H]5NC(=O)N[C@H]45)/c6ccc(C)cc16    		 2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium
    41447 W6G
    ZINC000000438614    		 1 C8 H7 N3 O2 S2 InChI=1S/C8H7N3O2S2/c12-1
    5(13,7-4-2-1-3-5-7)11-8-1
    0-9-6-14-8/h1-6H,(H,10,11
    );
    CQVBWAMMROBBPU-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)Nc2nncs2; O=[S](=O)(N
    c1scnn1)c2ccccc2; c1(ccccc1)S(Nc2scnn2)(
    =O)=O    		 N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
    41448 W6H 2 C11 H13 N O3 S InChI=1S/C11H13NO3S/c1-12
    (7-11(14)15-2)10(13)4-3-9
    -5-6-16-8-9/h3-6,8H,7H2,1
    -2H3/b4-3+;
    XQYMSCAMMFMULA-ONEGZZNKSA-N    		 COC(=O)CN(C)C(=O)/C=C/c1cscc1; O=C(/C=C/
    c1ccsc1)N(C)CC(=O)OC; CN(CC(=O)OC)C(=O)C
    =Cc1ccsc1; CN(CC(=O)OC)C(=O)/C=C/c1ccsc1
    ; COC(=O)CN(C)C(=O)C=Cc1cscc1    		 methyl N-methyl-N-[(2E)-3-(thiophen-3-yl)prop-2-enoyl]glycinate
    41449 W6J
    CHEMBL4515199
    ZINC000019015194    		 1 C10 H15 N3 InChI=1S/C10H15N3/c1-2-6-
    12-10(4-1)13-8-3-5-11-7-9
    -13/h1-2,4,6,11H,3,5,7-9H
    2;
    YIVVBOYHOANILT-UHFFFAOYSA-N    		 C1CNCCN(C1)c2ccccn2; C2CN(c1ncccc1)CCCN2
    ; c1ccnc(c1)N2CCCNCC2    		 1-(pyridin-2-yl)-1,4-diazepane
    41450 W6K 1 C20 H16 Cl N O2 InChI=1S/C20H16ClNO2/c1-1
    3-7-5-11-16(18(13)20(23)2
    4)22-17-12-6-10-15(21)19(
    17)14-8-3-2-4-9-14/h2-12,
    22H,1H3,(H,23,24);
    RETKATZYCRROBY-UHFFFAOYSA-N    		 Cc1cccc(Nc2cccc(Cl)c2c3ccccc3)c1C(O)=O;
    Cc1cccc(c1C(=O)O)Nc2cccc(c2c3ccccc3)Cl    		 2-[(3-chloranyl-2-phenyl-phenyl)amino]-6-methyl-benzoic acid
    41451 W6L
    CHEMBL4565195
    ZINC000034550000    		 1 C9 H10 N2 InChI=1S/C9H10N2/c10-7-6-
    9(11)8-4-2-1-3-5-8/h1-5,9
    H,6,11H2/t9-/m1/s1;
    YHBWEFKGUHZLOA-SECBINFHSA-N    		 N[CH](CC#N)c1ccccc1; c1ccc(cc1)C(CC#N)N;
    NC(CC#N)c1ccccc1; c1ccc(cc1)[C@@H](CC#N
    )N; N[C@H](CC#N)c1ccccc1    		 (3R)-3-amino-3-phenylpropanenitrile
    41452 W6M 1 C12 H11 N3 O4 InChI=1S/C12H11N3O4/c1-7-
    14-10(19-15-7)6-13-11(16)
    8-3-2-4-9(5-8)12(17)18/h2
    -5H,6H2,1H3,(H,13,16)(H,1
    7,18);
    MSLQEHYKFTUMQL-UHFFFAOYSA-N    		 c2(C(NCc1nc(C)no1)=O)cccc(C(O)=O)c2; Cc1
    nc(on1)CNC(=O)c2cccc(c2)C(=O)O; Cc1noc(C
    NC(=O)c2cccc(c2)C(O)=O)n1    		 3-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic acid
    41453 W6O 4 C22 H24 Cl2 N2 O3 S InChI=1S/C22H24Cl2N2O3S/c
    1-14-2-6-20(7-3-14)30(28,
    29)26-12-17-8-16(9-18(17)
    13-26)22(27)25-11-15-4-5-
    19(23)10-21(15)24/h2-7,10
    ,16-18H,8-9,11-13H2,1H3,(
    H,25,27)/t16-,17+,18-;
    LGIZBXBXVOKOLX-BCDXTJNWSA-N    		 Cc1ccc(cc1)S(=O)(=O)N2CC3CC(CC3C2)C(=O)N
    Cc4ccc(cc4Cl)Cl; Cc1ccc(cc1)[S](=O)(=O)N
    2C[CH]3CC(C[CH]3C2)C(=O)NCc4ccc(Cl)cc4Cl
    ; Cc1ccc(cc1)S(=O)(=O)N2C[C@H]3CC(C[C@H]
    3C2)C(=O)NCc4ccc(cc4Cl)Cl; Cc1ccc(cc1)[S
    ](=O)(=O)N2C[C@H]3CC(C[C@H]3C2)C(=O)NCc4
    ccc(Cl)cc4Cl    		 (3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxamide
    41454 W6P
    CHEMBL40823
    ZINC000002020050    		 3 C8 H7 N O InChI=1S/C8H7NO/c10-8-5-6
    -3-1-2-4-7(6)9-8/h1-4H,5H
    2,(H,9,10);
    JYGFTBXVXVMTGB-UHFFFAOYSA-N    		 O=C1Cc2ccccc2N1; c1ccc2c(c1)CC(=O)N2; C2
    (=O)Cc1c(cccc1)N2    		 1,3-dihydro-2H-indol-2-one
    41455 W6Q 0 C13 H20 N2 O2 InChI=1S/C13H20N2O2/c1-8-
    4-5-9(2)11(6-8)7-15-13(17
    )12(16)10(3)14/h4-6,10,12
    ,16H,7,14H2,1-3H3,(H,15,1
    7)/t10-,12+/m0/s1;
    VHLSQFGLCXFUNO-CMPLNLGQSA-N    		 Cc1ccc(c(c1)CNC(=O)[C@@H]([C@H](C)N)O)C;
    Cc1ccc(c(c1)CNC(=O)C(C(C)N)O)C; C[CH](N
    )[CH](O)C(=O)NCc1cc(C)ccc1C; C[C@H](N)[C
    @@H](O)C(=O)NCc1cc(C)ccc1C    		 (2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide
    41456 W6R
    ZINC000006039190    		 1 C9 H13 N O S InChI=1S/C9H13NOS/c1-2-4-
    9(11)10-7-8-5-3-6-12-8/h3
    ,5-6H,2,4,7H2,1H3,(H,10,1
    1);
    GQINGVFITOTQOL-UHFFFAOYSA-N    		 CCCC(=O)NCc1sccc1; CCCC(=O)NCc1cccs1; O=
    C(NCc1cccs1)CCC    		 N-[(thiophen-2-yl)methyl]butanamide
    41457 W6S
    CHEMBL4522902
    ZINC000019685960    		 1 C8 H13 N3 InChI=1S/C8H13N3/c1-4-9-5
    -2-7(1)8-3-6-10-11-8/h3,6
    -7,9H,1-2,4-5H2,(H,10,11);
    FCKYIGWJVZIPLK-UHFFFAOYSA-N    		 C1CC(CCN1)c2cc[nH]n2; c1c[nH]nc1C2CCNCC2
    ; c2cc(C1CCNCC1)nn2    		 4-(1H-pyrazol-3-yl)piperidine
    41458 W6T 2 C8 H7 N3 InChI=1S/C8H7N3/c9-8-10-5
    -6-3-1-2-4-7(6)11-8/h1-5H
    ,(H2,9,10,11);
    CZAAKPFIWJXPQT-UHFFFAOYSA-N    		 c1ccc2c(c1)cnc(n2)N; Nc1ncc2ccccc2n1 quinazolin-2-amine
    41459 W6U 2 C55 H70 N12 O7 S InChI=1S/C55H70N12O7S/c1-
    8-23-66-51(71)42-33-57-53
    (62-49(42)67(66)45-13-11-
    12-44(60-45)55(6,7)73)59-
    39-18-20-40(21-19-39)64-2
    7-25-63(26-28-64)24-9-10-
    29-74-30-22-46(69)61-48(5
    4(3,4)5)52(72)65-34-41(68
    )31-43(65)50(70)56-32-37-
    14-16-38(17-15-37)47-36(2
    )58-35-75-47/h8,11-21,33,
    35,41,43,48,68,73H,1,9-10
    ,22-32,34H2,2-7H3,(H,56,7
    0)(H,61,69)(H,57,59,62)/t
    41-,43+,48-/m1/s1;
    QQLAKZIDPLGLSV-VZUPZQALSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]
    (CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCCCN4C
    CN(CC4)c5ccc(cc5)Nc6ncc7c(n6)N(N(C7=O)CC
    =C)c8cccc(n8)C(C)(C)O)O; Cc1ncsc1c2ccc(C
    NC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CC
    OCCCCN4CCN(CC4)c5ccc(Nc6ncc7C(=O)N(CC=C)
    N(c8cccc(n8)C(C)(C)O)c7n6)cc5)C(C)(C)C)c
    c2; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C
    (=O)C(C(C)(C)C)NC(=O)CCOCCCCN4CCN(CC4)c5
    ccc(cc5)Nc6ncc7c(n6)N(N(C7=O)CC=C)c8cccc
    (n8)C(C)(C)O)O; Cc1ncsc1c2ccc(CNC(=O)[C@
    @H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCOCC
    CCN4CCN(CC4)c5ccc(Nc6ncc7C(=O)N(CC=C)N(c
    8cccc(n8)C(C)(C)O)c7n6)cc5)C(C)(C)C)cc2    		 (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[4-[4-[4-[[3-oxidanylidene-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    41460 W6V
    CHEMBL90846
    ZINC000000039994    		 1 C10 H8 N2 O S InChI=1S/C10H8N2OS/c13-9(
    8-4-2-1-3-5-8)12-10-11-6-
    7-14-10/h1-7H,(H,11,12,13
    );
    SCQBDADQAVXTMZ-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)Nc2nccs2; O=C(Nc1sccn1)c2
    ccccc2; c2c(C(=O)Nc1nccs1)cccc2    		 N-(1,3-thiazol-2-yl)benzamide
    41461 W6W
    ZINC000014242185    		 3 C11 H15 Br N2 O InChI=1S/C11H15BrN2O/c1-1
    4(7-6-11(13)15)8-9-4-2-3-
    5-10(9)12/h2-5H,6-8H2,1H3
    ,(H2,13,15);
    MUUHBGHVBAJHCL-UHFFFAOYSA-N    		 CN(CCC(N)=O)Cc1ccccc1Br; Brc1ccccc1CN(C)
    CCC(N)=O; CN(CCC(=O)N)Cc1ccccc1Br    		 N~3~-[(2-bromophenyl)methyl]-N~3~-methyl-beta-alaninamide
    41462 W6X
    ZINC000001693867    		 1 C3 H3 F3 O InChI=1S/C3H3F3O/c1-2(7)3
    (4,5)6/h1H3;
    FHUDAMLDXFJHJE-UHFFFAOYSA-N    		 CC(=O)C(F)(F)F 1,1,1-tris(fluoranyl)propan-2-one
    41463 W6Y
    CHEMBL3990529
    ZINC000098209547    		 2 C18 H14 N2 O6 InChI=1S/C18H14N2O6/c21-1
    5-13(14(17(24)25)19-18(26
    )20-15)7-5-9-4-6-11-10(8-
    9)2-1-3-12(11)16(22)23/h1
    -4,6,8H,5,7H2,(H,22,23)(H
    ,24,25)(H2,19,20,21,26);
    HZDGWRFIJPFNAF-UHFFFAOYSA-N    		 c1cc2cc(ccc2c(c1)C(=O)O)CCC3=C(NC(=O)NC3
    =O)C(=O)O; OC(=O)C1=C(CCc2ccc3c(cccc3C(O
    )=O)c2)C(=O)NC(=O)N1; O=C1NC(C(=O)O)=C(C
    (=O)N1)CCc3cc2cccc(C(=O)O)c2cc3    		 5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41464 W6Z 1 C3 H5 F3 O2 InChI=1S/C3H5F3O2/c1-2(7,
    8)3(4,5)6/h7-8H,1H3;
    BQAKXJSYMYZORI-UHFFFAOYSA-N    		 CC(C(F)(F)F)(O)O; CC(O)(O)C(F)(F)F 1,1,1-tris(fluoranyl)propane-2,2-diol
    41465 W70
    CHEMBL3990117
    ZINC000098209548    		 2 C19 H16 N2 O5 InChI=1S/C19H16N2O5/c22-1
    7-15(16(18(23)24)20-19(25
    )21-17)11-8-12-6-9-14(10-
    7-12)26-13-4-2-1-3-5-13/h
    1-7,9-10H,8,11H2,(H,23,24
    )(H2,20,21,22,25);
    DAKJFQHVJAEZED-UHFFFAOYSA-N    		 OC(=O)C1=C(CCc2ccc(Oc3ccccc3)cc2)C(=O)NC
    (=O)N1; c1ccc(cc1)Oc2ccc(cc2)CCC3=C(NC(=
    O)NC3=O)C(=O)O    		 2,6-dioxo-5-[2-(4-phenoxyphenyl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid
    41466 W71
    CHEMBL283639
    DB08726
    ZINC000001530460    		 7 C20 H26 N2 O3 InChI=1S/C20H26N2O3/c1-16
    -15-19(25-22-16)7-5-3-2-4
    -6-13-23-18-10-8-17(9-11-
    18)20-21-12-14-24-20/h8-1
    1,15H,2-7,12-14H2,1H3;
    FKLJPTJMIBLJAV-UHFFFAOYSA-N    		 Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1; Cc
    1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3; N1=C
    (OCC1)c3ccc(OCCCCCCCc2onc(c2)C)cc3    		 5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
    COMPOUND IV
    41467 W72
    ZINC000058649978    		 1 C11 H21 N O9 InChI=1S/C11H21NO9/c13-3-
    4-7(16)5(14)1-12(4)2-6(15
    )8(17)9(18)10(19)11(20)21
    /h4-10,13-19H,1-3H2,(H,20
    ,21)/t4-,5-,6+,7-,8-,9+,1
    0-/m1/s1;
    ULVYPTHABPSARY-OMCDLXCCSA-N    		 OC[CH]1[CH](O)[CH](O)CN1C[CH](O)[CH](O)[
    CH](O)[CH](O)C(O)=O; C1C(C(C(N1CC(C(C(C(
    C(=O)O)O)O)O)O)CO)O)O; C1[C@H]([C@@H]([C
    @H]([N@@]1C[C@@H]([C@H]([C@@H]([C@H](C(=
    O)O)O)O)O)O)CO)O)O; O=C(O)C(O)C(O)C(O)C(
    O)CN1C(C(O)C(O)C1)CO; OC[C@@H]1[C@@H](O)
    [C@H](O)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@
    @H](O)C(O)=O    		 6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL]-L-GULONIC ACID
    41468 W73
    CHEMBL3991296
    ZINC000098209549    		 2 C21 H16 N2 O4 InChI=1S/C21H16N2O4/c24-1
    9-17(18(20(25)26)22-21(27
    )23-19)10-9-13-11-12-5-1-
    2-6-14(12)16-8-4-3-7-15(1
    3)16/h1-8,11H,9-10H2,(H,2
    5,26)(H2,22,23,24,27);
    ALPWFSMWGPSLIH-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(c3c2cccc3)CCC4=C(NC(=O)NC4
    =O)C(=O)O; OC(=O)C1=C(CCc2cc3ccccc3c4ccc
    cc24)C(=O)NC(=O)N1    		 2,6-dioxo-5-[2-(phenanthren-9-yl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid
    41469 W74
    CHEMBL3990946
    ZINC000098209550    		 2 C14 H11 F3 N2 O5 InChI=1S/C14H11F3N2O5/c15
    -14(16,17)24-8-4-1-7(2-5-
    8)3-6-9-10(12(21)22)18-13
    (23)19-11(9)20/h1-2,4-5H,
    3,6H2,(H,21,22)(H2,18,19,
    20,23);
    OMXOEMCOOCDBTO-UHFFFAOYSA-N    		 OC(=O)C1=C(CCc2ccc(OC(F)(F)F)cc2)C(=O)NC
    (=O)N1; c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O
    )O)OC(F)(F)F; O=C1NC(C(=O)O)=C(C(=O)N1)C
    Cc2ccc(OC(F)(F)F)cc2    		 2,6-dioxo-5-{2-[4-(trifluoromethoxy)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41470 W75
    CHEMBL3990712
    ZINC000098209551    		 2 C15 H16 N2 O6 InChI=1S/C15H16N2O6/c1-22
    -9-5-8(6-10(7-9)23-2)3-4-
    11-12(14(19)20)16-15(21)1
    7-13(11)18/h5-7H,3-4H2,1-
    2H3,(H,19,20)(H2,16,17,18
    ,21);
    WVWPBPAOHICERF-UHFFFAOYSA-N    		 COc1cc(cc(c1)OC)CCC2=C(NC(=O)NC2=O)C(=O)
    O; COc1cc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc(O
    C)c1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cc(OC
    )cc(OC)c2    		 5-[2-(3,5-dimethoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41471 W76
    CHEMBL3990766
    ZINC000098209552    		 2 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c1-21
    -9-4-2-3-8(7-9)5-6-10-11(
    13(18)19)15-14(20)16-12(1
    0)17/h2-4,7H,5-6H2,1H3,(H
    ,18,19)(H2,15,16,17,20);
    OLFHVSKJWZJMKR-UHFFFAOYSA-N    		 COc1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)c1; O
    =C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(OC)c2;
    COc1cccc(c1)CCC2=C(NC(=O)NC2=O)C(=O)O    		 5-[2-(3-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41472 W77
    ZINC000000092107    		 4 C12 H8 Cl2 N2 O InChI=1S/C12H8Cl2N2O/c13-
    8-3-4-10(11(14)6-8)12(17)
    16-9-2-1-5-15-7-9/h1-7H,(
    H,16,17);
    RQQYPUUCNNBJEH-UHFFFAOYSA-N    		 Clc1ccc(c(Cl)c1)C(=O)Nc2cccnc2; c1cc(cnc
    1)NC(=O)c2ccc(cc2Cl)Cl; c2cc(NC(=O)c1ccc
    (Cl)cc1Cl)cnc2    		 2,4-dichloro-N-(pyridin-3-yl)benzamide
    41473 W78 1 C20 H22 F N9 O10 P2 S2 InChI=1S/C20H22FN9O10P2S2
    /c21-10-14-9(38-19(10)30-
    6-26-12-16(22)23-4-24-17(
    12)30)3-36-42(34,44)40-15
    -13(31)8(2-35-41(33,43)39
    -14)37-20(15)29-5-25-11-7
    (29)1-27-28-18(11)32/h1,4
    -6,8-10,13-15,19-20,31H,2
    -3H2,(H,28,32)(H,33,43)(H
    ,34,44)(H2,22,23,24)/t8-,
    9-,10-,13-,14-,15-,19-,20
    -,41-,42-/m1/s1;
    DAWAAQFAHQWLHI-UWLLIWRMSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5
    C(C(COP(=O)(O4)S)OC5n6cnc7c6C=NNC7=O)O)S
    )F)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[
    P@](S)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P@](
    S)(=O)O[C@H]4[C@H]3F)O[C@H]5n6cnc7C(=O)N
    N=Cc67; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H](
    [C@@H](CO[P@](=O)(O4)S)O[C@H]5n6cnc7c6C=
    NNC7=O)O)S)F)N; Nc1ncnc2n(cnc12)[CH]3O[C
    H]4CO[P](S)(=O)O[CH]5[CH](O)[CH](CO[P](S
    )(=O)O[CH]4[CH]3F)O[CH]5n6cnc7C(=O)NN=Cc
    67    		 3-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-18-oxidanyl-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-6~{H}-imidazo[4,5-d]pyridazin-7-one
    41474 W79
    CHEMBL4071288    		 4 C21 H24 N4 InChI=1S/C21H24N4/c1-15-8
    -20(25-21(22)9-15)7-6-17-
    11-19(14-24-13-17)18-5-3-
    4-16(10-18)12-23-2/h3-5,8
    -11,13-14,23H,6-7,12H2,1-
    2H3,(H2,22,25);
    MGNVQSKYSZRQCR-UHFFFAOYSA-N    		 Nc1nc(cc(c1)C)CCc2cc(cnc2)c3cccc(c3)CNC;
    CNCc1cccc(c1)c2cncc(CCc3cc(C)cc(N)n3)c2
    ; Cc1cc(nc(c1)N)CCc2cc(cnc2)c3cccc(c3)CN
    C    		 4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine
    41475 W7A
    CHEMBL3990960
    ZINC000098209553    		 3 C19 H16 N2 O4 InChI=1S/C19H16N2O4/c22-1
    7-15(16(18(23)24)20-19(25
    )21-17)11-8-12-6-9-14(10-
    7-12)13-4-2-1-3-5-13/h1-7
    ,9-10H,8,11H2,(H,23,24)(H
    2,20,21,22,25);
    UYFCRZJXNNSAAC-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2)CCC3=C(NC(=O)NC3=O)C
    (=O)O; OC(=O)C1=C(CCc2ccc(cc2)c3ccccc3)C
    (=O)NC(=O)N1    		 2,6-dioxo-5-[2-(4-phenylphenyl)ethyl]-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid
    41476 W7B
    CHEMBL3990337
    ZINC000098209554    		 2 C17 H14 N2 O4 InChI=1S/C17H14N2O4/c20-1
    5-13(14(16(21)22)18-17(23
    )19-15)9-8-11-6-3-5-10-4-
    1-2-7-12(10)11/h1-7H,8-9H
    2,(H,21,22)(H2,18,19,20,2
    3);
    SLNOQVWHLSWYRT-UHFFFAOYSA-N    		 OC(=O)C1=C(CCc2cccc3ccccc23)C(=O)NC(=O)N
    1; c1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C(
    =O)O    		 5-[2-(naphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6- tetrahydropyrimidine-4-carboxylic acid
    41477 W7C
    CHEMBL3990559
    ZINC000098209555    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -14-4-2-3-11-9-10(5-7-12(
    11)14)6-8-13-15(17(22)23)
    19-18(24)20-16(13)21/h2-5
    ,7,9H,6,8H2,1H3,(H,22,23)
    (H2,19,20,21,24);
    SCGCODCCRGHFSO-UHFFFAOYSA-N    		 COc1cccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc
    c12; COc1cccc2c1ccc(c2)CCC3=C(NC(=O)NC3=
    O)C(=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c
    c2cccc(OC)c2cc3    		 5-[2-(5-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41478 W7D
    CHEMBL3991297
    ZINC000098209556    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -14-4-2-3-11-7-5-10(9-13(
    11)14)6-8-12-15(17(22)23)
    19-18(24)20-16(12)21/h2-5
    ,7,9H,6,8H2,1H3,(H,22,23)
    (H2,19,20,21,24);
    OBSDXASMOUFNPX-UHFFFAOYSA-N    		 COc1cccc2c1cc(cc2)CCC3=C(NC(=O)NC3=O)C(=
    O)O; COc1cccc2ccc(CCC3=C(NC(=O)NC3=O)C(O
    )=O)cc12; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c
    c2c(OC)cccc2cc3    		 5-[2-(8-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41479 W7E
    CHEMBL2059008
    ZINC000084687867    		 7 C24 H26 N4 O7 S InChI=1S/C24H26N4O7S/c1-1
    4-27-19-7-4-16(13-20(19)3
    6-14)28-21(29)8-9-25-24(3
    4)26-10-11-35-17-5-2-15(3
    -6-17)12-18(22(30)31)23(3
    2)33/h2-7,13,18H,8-12H2,1
    H3,(H,28,29)(H,30,31)(H,3
    2,33)(H2,25,26,34);
    YPEMYPUMNYOIMU-UHFFFAOYSA-N    		 Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCOc3ccc(
    cc3)CC(C(=O)O)C(=O)O; O=C(O)C(C(=O)O)Cc3
    ccc(OCCNC(=O)NCCC(=O)Nc1ccc2nc(sc2c1)C)c
    c3; Cc1sc2cc(NC(=O)CCNC(=O)NCCOc3ccc(CC(
    C(O)=O)C(O)=O)cc3)ccc2n1    		 2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid;
    2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxo-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid
    41480 W7F
    CHEMBL3990625
    ZINC000098209557    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -12-7-5-10-3-2-4-11(14(10
    )9-12)6-8-13-15(17(22)23)
    19-18(24)20-16(13)21/h2-5
    ,7,9H,6,8H2,1H3,(H,22,23)
    (H2,19,20,21,24);
    YMSWTHCRKDTGCQ-UHFFFAOYSA-N    		 COc1ccc2cccc(CCC3=C(NC(=O)NC3=O)C(O)=O)c
    2c1; COc1ccc2cccc(c2c1)CCC3=C(NC(=O)NC3=
    O)C(=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c
    2cc(OC)ccc2ccc3    		 5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41481 W7G
    CHEMBL3991295
    ZINC000098209558    		 2 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c1-21
    -10-5-3-2-4-8(10)6-7-9-11
    (13(18)19)15-14(20)16-12(
    9)17/h2-5H,6-7H2,1H3,(H,1
    8,19)(H2,15,16,17,20);
    JZYBTHRIIGVDDH-UHFFFAOYSA-N    		 COc1ccccc1CCC2=C(NC(=O)NC2=O)C(=O)O; O=C
    1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2OC; COc1
    ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O    		 5-[2-(2-methoxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41482 W7H
    CHEMBL3991249
    ZINC000098209559    		 2 C17 H14 N2 O4 InChI=1S/C17H14N2O4/c20-1
    5-13(14(16(21)22)18-17(23
    )19-15)8-6-10-5-7-11-3-1-
    2-4-12(11)9-10/h1-5,7,9H,
    6,8H2,(H,21,22)(H2,18,19,
    20,23);
    KSYLGIQAFNZWOO-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc2cc
    3; c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=O)C(
    =O)O; OC(=O)C1=C(CCc2ccc3ccccc3c2)C(=O)N
    C(=O)N1    		 5-[2-(naphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41483 W7I
    CHEMBL3991403
    ZINC000098209560    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -14-9-11-5-3-2-4-10(11)8-
    12(14)6-7-13-15(17(22)23)
    19-18(24)20-16(13)21/h2-5
    ,8-9H,6-7H2,1H3,(H,22,23)
    (H2,19,20,21,24);
    XMQLZAPUHKOJFS-UHFFFAOYSA-N    		 COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(=O)
    O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccccc
    2cc3OC; COc1cc2ccccc2cc1CCC3=C(NC(=O)NC3
    =O)C(O)=O    		 5-[2-(3-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41484 W7J
    CHEMBL3991052
    ZINC000098209561    		 2 C18 H14 N2 O6 InChI=1S/C18H14N2O6/c21-1
    5-13(14(17(24)25)19-18(26
    )20-15)6-2-9-1-3-11-8-12(
    16(22)23)5-4-10(11)7-9/h1
    ,3-5,7-8H,2,6H2,(H,22,23)
    (H,24,25)(H2,19,20,21,26);
    YHAXTIUEVFSNHJ-UHFFFAOYSA-N    		 OC(=O)C1=C(CCc2ccc3cc(ccc3c2)C(O)=O)C(=O
    )NC(=O)N1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3
    cc2ccc(C(=O)O)cc2cc3; c1cc2cc(ccc2cc1CCC
    3=C(NC(=O)NC3=O)C(=O)O)C(=O)O    		 5-[2-(6-carboxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41485 W7K
    CHEMBL3991385
    ZINC000098209562    		 2 C19 H18 N2 O6 InChI=1S/C19H18N2O6/c1-26
    -13-5-3-10-7-11(15(27-2)9
    -12(10)8-13)4-6-14-16(18(
    23)24)20-19(25)21-17(14)2
    2/h3,5,7-9H,4,6H2,1-2H3,(
    H,23,24)(H2,20,21,22,25);
    ZWWHFNCLURKBGD-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(OC)c
    c2cc3OC; COc1ccc2cc(CCC3=C(NC(=O)NC3=O)C
    (O)=O)c(OC)cc2c1; COc1ccc2cc(c(cc2c1)OC)
    CCC3=C(NC(=O)NC3=O)C(=O)O    		 5-[2-(3,6-dimethoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41486 W7L
    CHEMBL3990284
    ZINC000098209563    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -12-6-8-13-10(3-2-4-11(13
    )9-12)5-7-14-15(17(22)23)
    19-18(24)20-16(14)21/h2-4
    ,6,8-9H,5,7H2,1H3,(H,22,2
    3)(H2,19,20,21,24);
    CSSYHNZLIDJJBE-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c2ccc(OC)cc
    2ccc3; COc1ccc2c(c1)cccc2CCC3=C(NC(=O)NC
    3=O)C(=O)O; COc1ccc2c(CCC3=C(NC(=O)NC3=O
    )C(O)=O)cccc2c1    		 5-[2-(6-methoxynaphthalen-1-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41487 W7M
    CHEMBL3990080
    ZINC000098209564    		 2 C19 H16 N2 O6 InChI=1S/C19H16N2O6/c1-27
    -18(25)13-6-5-11-8-10(2-4
    -12(11)9-13)3-7-14-15(17(
    23)24)20-19(26)21-16(14)2
    2/h2,4-6,8-9H,3,7H2,1H3,(
    H,23,24)(H2,20,21,22,26);
    CSJUEBHIWIFLHU-UHFFFAOYSA-N    		 COC(=O)c1ccc2cc(ccc2c1)CCC3=C(NC(=O)NC3=
    O)C(=O)O; COC(=O)c1ccc2cc(CCC3=C(NC(=O)N
    C3=O)C(O)=O)ccc2c1; O=C1NC(C(=O)O)=C(C(=
    O)N1)CCc3cc2ccc(C(=O)OC)cc2cc3    		 5-{2-[6-(methoxycarbonyl)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41488 W7N
    CHEMBL3990626
    ZINC000098209565    		 2 C20 H19 N3 O6 InChI=1S/C20H19N3O6/c24-8
    -7-21-17(25)14-5-4-12-9-1
    1(1-3-13(12)10-14)2-6-15-
    16(19(27)28)22-20(29)23-1
    8(15)26/h1,3-5,9-10,24H,2
    ,6-8H2,(H,21,25)(H,27,28)
    (H2,22,23,26,29);
    ZZSICYUMJCEEMH-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(C(=O
    )NCCO)cc2cc3; OCCNC(=O)c1ccc2cc(CCC3=C(N
    C(=O)NC3=O)C(O)=O)ccc2c1; c1cc2cc(ccc2cc
    1CCC3=C(NC(=O)NC3=O)C(=O)O)C(=O)NCCO    		 5-(2-{6-[(2-hydroxyethyl)carbamoyl]naphthalen-2-yl}ethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41489 W7O
    CHEMBL3990355
    ZINC000098209566    		 2 C14 H12 N2 O6 InChI=1S/C14H12N2O6/c17-1
    1-9(10(13(20)21)15-14(22)
    16-11)5-4-7-2-1-3-8(6-7)1
    2(18)19/h1-3,6H,4-5H2,(H,
    18,19)(H,20,21)(H2,15,16,
    17,22);
    NEPNOJKMVGCINS-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)CCC2=C(NC(=O)NC2=O)C(=
    O)O; OC(=O)C1=C(CCc2cccc(c2)C(O)=O)C(=O)
    NC(=O)N1; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2c
    ccc(C(=O)O)c2    		 5-[2-(3-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41490 W7P
    CHEMBL3990818
    ZINC000098209567    		 2 C14 H12 N2 O6 InChI=1S/C14H12N2O6/c17-1
    1-9(10(13(20)21)15-14(22)
    16-11)6-3-7-1-4-8(5-2-7)1
    2(18)19/h1-2,4-5H,3,6H2,(
    H,18,19)(H,20,21)(H2,15,1
    6,17,22);
    PNLOMGJPSAQPET-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(C(=O)O)
    cc2; c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)
    C(=O)O; OC(=O)C1=C(CCc2ccc(cc2)C(O)=O)C(
    =O)NC(=O)N1    		 5-[2-(4-carboxyphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41491 W7Q
    CHEMBL3990159
    ZINC000098209568    		 2 C20 H23 N3 O6 InChI=1S/C20H23N3O6/c1-20
    (2,3)29-19(28)23-9-8-12-1
    0-11(5-7-14(12)23)4-6-13-
    15(17(25)26)21-18(27)22-1
    6(13)24/h5,7,10H,4,6,8-9H
    2,1-3H3,(H,25,26)(H2,21,2
    2,24,27);
    LMLPIUXNXKWZHD-UHFFFAOYSA-N    		 O=C(O)C=1NC(=O)NC(=O)C=1CCc2cc3c(cc2)N(C
    (=O)OC(C)(C)C)CC3; CC(C)(C)OC(=O)N1CCc2c
    1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O; CC(C)
    (C)OC(=O)N1CCc2cc(CCC3=C(NC(=O)NC3=O)C(O
    )=O)ccc12    		 5-{2-[1-(tert-butoxycarbonyl)-2,3-dihydro-1H-indol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41492 W7R 1 C27 H27 N5 O3 InChI=1S/C27H27N5O3/c1-18
    -16-32(13-14-35-18)17-20-
    9-5-6-10-21(20)26(33)31-2
    5-27(34)29-23-15-28-12-11
    -22(23)24(30-25)19-7-3-2-
    4-8-19/h2-12,15,18,25H,13
    -14,16-17H2,1H3,(H,29,34)
    (H,31,33)/t18-,25+/m0/s1;
    JNGHRJXDWKEWQM-AVRWGWEMSA-N    		 C[C@H]1CN(CCO1)Cc2ccccc2C(=O)N[C@@H]3C(=
    O)Nc4cnccc4C(=N3)c5ccccc5; CC1CN(CCO1)Cc
    2ccccc2C(=O)NC3C(=O)Nc4cnccc4C(=N3)c5ccc
    cc5; C[C@H]1CN(CCO1)Cc2ccccc2C(=O)N[C@H]
    3N=C(c4ccccc4)c5ccncc5NC3=O; C[CH]1CN(CC
    O1)Cc2ccccc2C(=O)N[CH]3N=C(c4ccccc4)c5cc
    ncc5NC3=O    		 2-[[(2~{S})-2-methylmorpholin-4-yl]methyl]-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydropyrido[3,4-e][1,4]diazepin-3-yl]benzamide
    41493 W7S
    ZINC000000311783    		 1 C12 H11 N3 O InChI=1S/C12H11N3O/c16-12
    (11-9-13-6-7-14-11)15-8-1
    0-4-2-1-3-5-10/h1-7,9H,8H
    2,(H,15,16);
    LCEYIUAAVRLLIN-UHFFFAOYSA-N    		 O=C(NCc1ccccc1)c2cnccn2; c1ccc(cc1)CNC(=
    O)c2cnccn2; c2c(CNC(c1cnccn1)=O)cccc2    		 N-benzylpyrazine-2-carboxamide
    41494 W7T
    ZINC000020251698    		 4 C10 H20 N2 O InChI=1S/C10H20N2O/c11-6-
    7-12-10(13)8-9-4-2-1-3-5-
    9/h9H,1-8,11H2,(H,12,13);
    KJMNNPQKALZUCE-UHFFFAOYSA-N    		 O=C(CC1CCCCC1)NCCN; NCCNC(=O)CC1CCCCC1;
    C1CCC(CC1)CC(=O)NCCN    		 N-(2-aminoethyl)-2-cyclohexylacetamide
    41495 W7U 1 C11 H13 Cl N2 O S InChI=1S/C11H13ClN2OS/c1-
    14-11(15)6-9(13-14)7-16-1
    0-4-2-8(12)3-5-10/h2-5,11
    ,15H,6-7H2,1H3;
    SEHNKXYOITWYIH-UHFFFAOYSA-N    		 CN1N=C(CSc2ccc(Cl)cc2)C[CH]1O; CN1N=C(CS
    c2ccc(Cl)cc2)C[C@H]1O; CN1C(CC(=N1)CSc2c
    cc(cc2)Cl)O; CN1N=C(CSc2ccc(Cl)cc2)CC1O    		 (5R)-3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-4,5-dihydro-1H-pyrazol-5-ol
    41496 W7V 0 C11 H15 N3 O InChI=1S/C11H15N3O/c1-14(
    9-6-12-13-7-9)10(15)11-4-
    2-3-8(11)5-11/h6-8H,2-5H2
    ,1H3,(H,12,13)/t8-,11-/m1
    /s1;
    KPSCQDHJPNEXSJ-LDYMZIIASA-N    		 CN(C(=O)[C]12CCC[CH]1C2)c3c[nH]nc3; CN(C
    (=O)[C@@]12CCC[C@@H]1C2)c3c[nH]nc3; CN(c
    1c[nH]nc1)C(=O)C23CCCC2C3; C1CCC3C1(C(N(
    C)c2cnnc2)=O)C3; CN(c1c[nH]nc1)C(=O)C23C
    CC[C@@H]2C3    		 (1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide
    41497 W7W 1 C23 H28 F2 N8 O3 S InChI=1S/C23H28F2N8O3S/c1
    -3-14(2)30-18-10-21(28-12
    -17(18)23(34)27-8-6-19(24
    )25)31-20-7-9-26-22(32-20
    )15-11-29-33(13-15)37(35,
    36)16-4-5-16/h7,9-14,16,1
    9H,3-6,8H2,1-2H3,(H,27,34
    )(H2,26,28,30,31,32)/t14-
    /m0/s1;
    MXDOLPJSGCLVEB-AWEZNQCLSA-N    		 CC[CH](C)Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=
    O)(=O)C4CC4)ncc1C(=O)NCCC(F)F; CC[C@H](C
    )Nc1cc(Nc2ccnc(n2)c3cnn(c3)[S](=O)(=O)C4
    CC4)ncc1C(=O)NCCC(F)F; CCC(C)Nc1cc(ncc1C
    (=O)NCCC(F)F)Nc2ccnc(n2)c3cnn(c3)S(=O)(=
    O)C4CC4; CC[C@H](C)Nc1cc(ncc1C(=O)NCCC(F
    )F)Nc2ccnc(n2)c3cnn(c3)S(=O)(=O)C4CC4    		 ~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide
    41498 W7X
    ZINC000012359801    		 1 C11 H17 N3 InChI=1S/C11H17N3/c1-10-4
    -2-5-11(13-10)14-8-3-6-12
    -7-9-14/h2,4-5,12H,3,6-9H
    2,1H3;
    JKXRJULPFYHASQ-UHFFFAOYSA-N    		 Cc1cccc(n1)N2CCCNCC2; Cc1nc(ccc1)N1CCCNC
    C1    		 1-(6-methylpyridin-2-yl)-1,4-diazepane
    41499 W7Y 1 C14 H18 N4 InChI=1S/C14H18N4/c1-3-10
    (4-1)12-5-2-8-18(12)14-11
    -6-7-15-13(11)16-9-17-14/
    h6-7,9-10,12H,1-5,8H2,(H,
    15,16,17)/t12-/m1/s1;
    BDDRHCCHCFMOJZ-GFCCVEGCSA-N    		 c1c[nH]c2c1c(ncn2)N3CCC[C@@H]3C4CCC4; c1
    c[nH]c2c1c(ncn2)N3CCCC3C4CCC4; C1CC(C1)[
    C@H]2CCCN2c3ncnc4[nH]ccc34; C1CC(C1)[CH]
    2CCCN2c3ncnc4[nH]ccc34; c1(ncnc2nccc12)N
    4C(C3CCC3)CCC4    		 4-[(2R)-2-cyclobutylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
    41500 W7Z
    CHEMBL4560388    		 3 C19 H15 Cl N4 O2 InChI=1S/C19H15ClN4O2/c1-
    12-15(20)8-5-9-16(12)26-1
    1-14-10-17(25)24-19(21-14
    )22-18(23-24)13-6-3-2-4-7
    -13/h2-10H,11H2,1H3,(H,21
    ,22,23);
    DHVPJCVPOZYDTH-UHFFFAOYSA-N    		 Cc1c(cccc1Cl)OCC2=CC(=O)n3c(nc(n3)c4cccc
    c4)N2; Cc1c(Cl)cccc1OCC2=CC(=O)n3nc(nc3N
    2)c4ccccc4; Clc1cccc(OCC2=CC(=O)n3nc(nc3
    N2)c2ccccc2)c1C    		 (8S)-5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    41501 W80
    CHEMBL4084332    		 4 C21 H24 N4 InChI=1S/C21H24N4/c1-15-9
    -20(25-21(22)10-15)8-5-17
    -11-19(14-24-13-17)18-6-3
    -16(4-7-18)12-23-2/h3-4,6
    -7,9-11,13-14,23H,5,8,12H
    2,1-2H3,(H2,22,25);
    DWEUCJPXVJGNQN-UHFFFAOYSA-N    		 CNCc1ccc(cc1)c2cncc(CCc3cc(C)cc(N)n3)c2;
    Cc1cc(nc(c1)N)CCc2cc(cnc2)c3ccc(cc3)CNC
    ; Nc1nc(cc(c1)C)CCc2cc(cnc2)c3ccc(CNC)cc
    3    		 4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine
    41502 W81 1 C9 H13 N O3 InChI=1S/C9H13NO3/c1-2-13
    -7-5-3-4-6(8(7)10)9(11)12
    /h3-5,7-8H,2,10H2,1H3,(H,
    11,12)/t7-,8-/m1/s1;
    UOFNVIJXMFQHDJ-HTQZYQBOSA-N    		 CCOC1C=CC=C(C1[NH3+])C(=O)[O-]; CCO[CH]1
    C=CC=C([CH]1[NH3+])C([O-])=O; CCO[C@@H]1
    C=CC=C([C@H]1[NH3+])C([O-])=O; CCO[C@@H]
    1C=CC=C([C@H]1[NH3+])C(=O)[O-]; C(OC1C=C
    C=C(C(=O)[O-])C1[NH3+])C    		 (5R,6R)-6-azaniumyl-5-ethoxycyclohexa-1,3-diene-1-carboxylate
    41503 W82
    CHEMBL4062639    		 4 C22 H24 F N3 InChI=1S/C22H24FN3/c1-15-
    8-21(26-22(24)9-15)7-6-16
    -10-19(13-20(23)12-16)18-
    5-3-4-17(11-18)14-25-2/h3
    -5,8-13,25H,6-7,14H2,1-2H
    3,(H2,24,26);
    GVTRYBJMAVPTHT-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)c3cccc(c3)C
    NC; CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N
    )n3)c2; c1(nc(cc(c1)C)CCc2cc(cc(c2)F)c3c
    c(ccc3)CNC)N    		 6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine
    41504 W83
    CHEMBL3991404
    ZINC000098209569    		 2 C19 H18 N2 O6 InChI=1S/C19H18N2O6/c1-26
    -10-27-14-6-5-12-4-2-11(8
    -13(12)9-14)3-7-15-16(18(
    23)24)20-19(25)21-17(15)2
    2/h2,4-6,8-9H,3,7,10H2,1H
    3,(H,23,24)(H2,20,21,22,2
    5);
    YZUWJJNBVMZPLF-UHFFFAOYSA-N    		 COCOc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C
    (=O)O; COCOc1ccc2ccc(CCC3=C(NC(=O)NC3=O)
    C(O)=O)cc2c1; O=C1NC(C(=O)O)=C(C(=O)N1)C
    Cc3cc2cc(OCOC)ccc2cc3    		 5-{2-[7-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41505 W84
    CHEMBL167672    		 4 C21 H28 N2 O3 InChI=1S/C21H28N2O3/c1-16
    -14-20(26-23-16)8-6-4-3-5
    -7-13-24-19-11-9-18(10-12
    -19)21-22-17(2)15-25-21/h
    9-12,14,17H,3-8,13,15H2,1
    -2H3/t17-/m0/s1;
    NEAZMARKCJKUMF-KRWDZBQOSA-N    		 C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c
    c2; Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NC(CO
    3)C; Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@
    H](CO3)C; C[C@H]1COC(=N1)c2ccc(OCCCCCCCc
    3onc(C)c3)cc2; N1=C(OCC1C)c3ccc(OCCCCCCC
    c2onc(c2)C)cc3    		 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
    WIN I(S);
    WIN 52084 (S)
    41506 W85
    CHEMBL3990251
    ZINC000098209570    		 2 C15 H14 N2 O6 InChI=1S/C15H14N2O6/c1-23
    -14(21)9-4-2-3-8(7-9)5-6-
    10-11(13(19)20)16-15(22)1
    7-12(10)18/h2-4,7H,5-6H2,
    1H3,(H,19,20)(H2,16,17,18
    ,22);
    RTLRPYDATNEMNB-UHFFFAOYSA-N    		 COC(=O)c1cccc(CCC2=C(NC(=O)NC2=O)C(O)=O)
    c1; COC(=O)c1cccc(c1)CCC2=C(NC(=O)NC2=O)
    C(=O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc
    c(C(=O)OC)c2    		 5-{2-[3-(methoxycarbonyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41507 W86
    CHEMBL3991171
    ZINC000098209571    		 2 C17 H18 N2 O6 InChI=1S/C17H18N2O6/c1-25
    -16(23)11-8-6-10(7-9-11)4
    -2-3-5-12-13(15(21)22)18-
    17(24)19-14(12)20/h6-9H,2
    -5H2,1H3,(H,21,22)(H2,18,
    19,20,24);
    PWNZPCSVTUHWKU-UHFFFAOYSA-N    		 COC(=O)c1ccc(cc1)CCCCC2=C(NC(=O)NC2=O)C(
    =O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc2ccc
    (C(=O)OC)cc2; COC(=O)c1ccc(CCCCC2=C(NC(=
    O)NC2=O)C(O)=O)cc1    		 5-{4-[4-(methoxycarbonyl)phenyl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41508 W87
    CHEMBL3990285
    ZINC000098209572    		 2 C21 H20 N2 O6 InChI=1S/C21H20N2O6/c1-29
    -20(27)15-8-4-6-13-11-12(
    9-10-14(13)15)5-2-3-7-16-
    17(19(25)26)22-21(28)23-1
    8(16)24/h4,6,8-11H,2-3,5,
    7H2,1H3,(H,25,26)(H2,22,2
    3,24,28);
    ILXUNLFRSXVJJZ-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2cccc(C
    (=O)OC)c2cc3; COC(=O)c1cccc2c1ccc(c2)CCC
    CC3=C(NC(=O)NC3=O)C(=O)O; COC(=O)c1cccc2
    cc(CCCCC3=C(NC(=O)NC3=O)C(O)=O)ccc12    		 5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41509 W88
    CHEMBL3990161
    ZINC000098209573    		 2 C20 H18 N2 O6 InChI=1S/C20H18N2O6/c23-1
    7-15(16(19(26)27)21-20(28
    )22-17)4-2-1-3-11-5-6-13-
    10-14(18(24)25)8-7-12(13)
    9-11/h5-10H,1-4H2,(H,24,2
    5)(H,26,27)(H2,21,22,23,2
    8);
    DCZIJZIECAAXJK-UHFFFAOYSA-N    		 O=C1NC(C(=O)O)=C(C(=O)N1)CCCCc3cc2ccc(C(
    =O)O)cc2cc3; c1cc2cc(ccc2cc1CCCCC3=C(NC(
    =O)NC3=O)C(=O)O)C(=O)O; OC(=O)C1=C(CCCCc
    2ccc3cc(ccc3c2)C(O)=O)C(=O)NC(=O)N1    		 5-[4-(6-carboxynaphthalen-2-yl)butyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41510 W89
    ZINC000040563713    		 1 C27 H26 N4 O3 InChI=1S/C27H26N4O3/c32-2
    6(21-11-5-4-10-20(21)18-3
    1-14-16-34-17-15-31)30-25
    -27(33)28-23-13-7-6-12-22
    (23)24(29-25)19-8-2-1-3-9
    -19/h1-13,25H,14-18H2,(H,
    28,33)(H,30,32)/t25-/m1/s
    1;
    NBCFKFUKUXVZQS-RUZDIDTESA-N    		 O=C1Nc2ccccc2C(=N[CH]1NC(=O)c3ccccc3CN4C
    COCC4)c5ccccc5; c1ccc(cc1)C2=N[C@@H](C(=
    O)Nc3c2cccc3)NC(=O)c4ccccc4CN5CCOCC5; O=
    C1Nc2ccccc2C(=N[C@@H]1NC(=O)c3ccccc3CN4C
    COCC4)c5ccccc5; c1ccc(cc1)C2=NC(C(=O)Nc3
    c2cccc3)NC(=O)c4ccccc4CN5CCOCC5    		 2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
    41511 W8A 1 C8 H12 N2 O4 S InChI=1S/C8H12N2O4S/c1-5(
    15-4-6(11)12)7(13)10-3-2-
    9-8(10)14/h5H,2-4H2,1H3,(
    H,9,14)(H,11,12)/t5-/m0/s
    1;
    VUVWCZPJVQECKW-YFKPBYRVSA-N    		 C[C@H](SCC(O)=O)C(=O)N1CCNC1=O; C[CH](SC
    C(O)=O)C(=O)N1CCNC1=O; CC(C(=O)N1CCNC1=O
    )SCC(=O)O; C[C@@H](C(=O)N1CCNC1=O)SCC(=O
    )O; CC(C(N1CCNC1=O)=O)SCC(=O)O    		 {[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl}acetic acid
    41512 W8B
    ZINC000008622318    		 1 C8 H10 Cl N3 O2 InChI=1S/C8H10ClN3O2/c9-7
    -6(5-10-11-8(7)13)12-1-3-
    14-4-2-12/h5H,1-4H2,(H,11
    ,13);
    NXBBUGQZWHZSPQ-UHFFFAOYSA-N    		 ClC1=C(C=NNC1=O)N2CCOCC2; C1COCCN1C2=C(C
    (=O)NN=C2)Cl; ClC1=C(C=NNC1=O)N1CCOCC1    		 4-chloro-5-(morpholin-4-yl)pyridazin-3(2H)-one
    41513 W8C
    CHEMBL1439031
    ZINC000006492917    		 1 C12 H13 N3 O S InChI=1S/C12H13N3OS/c1-2-
    8-15-11(13-14-12(15)17)16
    -9-10-6-4-3-5-7-10/h2-7H,
    1,8-9H2,(H,14,17);
    HQHVIDWGWBKEJO-UHFFFAOYSA-N    		 C=CCn1c(S)nnc1OCc1ccccc1; Sc1nnc(OCc2ccc
    cc2)n1CC=C; C=CCn1c(nnc1S)OCc2ccccc2    		 5-(benzyloxy)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
    41514 W8D 1 C10 H13 N5 O InChI=1S/C10H13N5O/c11-9-
    8-10(13-5-12-8)15(6-14-9)
    4-7-2-1-3-16-7/h5-7H,1-4,
    11H2/t7-/m1/s1;
    GVRQWFFFCDLKPP-SSDOTTSWSA-N    		 C3(CN2C=NC(=C1N=CN=C12)N)CCCO3; c1nc-2c(
    ncn(c2n1)CC3CCCO3)N; Nc1ncn(C[CH]2CCCO2)
    c3ncnc13; c1nc-2c(ncn(c2n1)C[C@H]3CCCO3)
    N; Nc1ncn(C[C@H]2CCCO2)c3ncnc13    		 3-{[(2R)-oxolan-2-yl]methyl}-3H-purin-6-amine
    41515 W8E 2 C23 H30 O6 InChI=1S/C23H30O6/c1-4-27
    -20-13-16(8-9-19(20)26-3)
    22-18(14-25)17-11-15(7-6-
    10-24)12-21(28-5-2)23(17)
    29-22/h8-9,11-13,18,22,24
    -25H,4-7,10,14H2,1-3H3/t1
    8-,22+/m0/s1;
    NWARZTAQZRDFKR-PGRDOPGGSA-N    		 CCOc1cc(ccc1OC)[C@H]2Oc3c(OCC)cc(CCCO)cc
    3[C@@H]2CO; CCOc1cc(ccc1OC)C2C(c3cc(cc(c
    3O2)OCC)CCCO)CO; CCOc1cc(ccc1OC)[C@@H]2[
    C@H](c3cc(cc(c3O2)OCC)CCCO)CO; CCOc1cc(c
    cc1OC)[CH]2Oc3c(OCC)cc(CCCO)cc3[CH]2CO    		 3-[(2~{S},3~{R})-7-ethoxy-2-(3-ethoxy-4-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
    41516 W8F
    ZINC000019415428    		 4 C9 H13 N O InChI=1S/C9H13NO/c1-7-3-4
    -8(6-10)5-9(7)11-2/h3-5H,
    6,10H2,1-2H3;
    IGAKDRWFTAVNCF-UHFFFAOYSA-N    		 COc1cc(CN)ccc1C; Cc1ccc(cc1OC)CN 1-(3-methoxy-4-methylphenyl)methanamine
    41517 W8G
    CHEMBL3318487
    ZINC000222800067    		 8 C10 H13 N5 S InChI=1S/C10H13N5S/c11-10
    -13-8-7(1-2-12-8)9(14-10)
    15-3-5-16-6-4-15/h1-2H,3-
    6H2,(H3,11,12,13,14);
    GXASLOKGYHGRQW-UHFFFAOYSA-N    		 c1c[nH]c2c1c(nc(n2)N)N3CCSCC3; n1c(nc3c(
    c1N2CCSCC2)ccn3)N; Nc1nc2[nH]ccc2c(n1)N3
    CCSCC3    		 4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidin-2-amine
    41518 W8H 1 C19 H21 Cl O2 S2 InChI=1S/C19H21ClO2S2/c1-
    14-5-9-17(10-6-14)24-18(1
    9(21)22)4-2-3-13-23-16-11
    -7-15(20)8-12-16/h5-12,18
    H,2-4,13H2,1H3,(H,21,22)/
    t18-/m0/s1;
    HVFVCYLTDOVLAM-SFHVURJKSA-N    		 Cc1ccc(S[CH](CCCCSc2ccc(Cl)cc2)C(O)=O)cc
    1; Cc1ccc(S[C@@H](CCCCSc2ccc(Cl)cc2)C(O)
    =O)cc1; Clc1ccc(SCCCCC(Sc2ccc(C)cc2)C(=O
    )O)cc1; Cc1ccc(cc1)SC(CCCCSc2ccc(cc2)Cl)
    C(=O)O; Cc1ccc(cc1)S[C@H](CCCCSc2ccc(cc2
    )Cl)C(=O)O    		 (2S)-6-[(4-chlorophenyl)sulfanyl]-2-[(4-methylphenyl)sulfanyl]hexanoic acid
    41519 W8I 2 C19 H19 Cl2 N5 S InChI=1S/C19H19Cl2N5S/c1-
    19(22)7-9-26(10-8-19)15-1
    1-23-18-13(24-15)5-6-16(2
    5-18)27-14-4-2-3-12(20)17
    (14)21/h2-6,11H,7-10,22H2
    ,1H3;
    ACCDLDCDCLNKCH-UHFFFAOYSA-N    		 CC1(CCN(CC1)c2cnc3c(n2)ccc(n3)Sc4cccc(c4
    Cl)Cl)N; CC1(N)CCN(CC1)c2cnc3nc(Sc4cccc(
    Cl)c4Cl)ccc3n2; Clc1cccc(Sc2ccc3nc(cnc3n
    2)N2CCC(C)(N)CC2)c1Cl    		 1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine
    41520 W8J 2 C12 H17 N5 O InChI=1S/C12H17N5O/c13-11
    -10-12(15-7-14-10)17(8-16
    -11)4-1-2-9-3-5-18-6-9/h7
    -9H,1-6,13H2/t9-/m0/s1;
    GTHFXQJDSWIMIA-VIFPVBQESA-N    		 c1nc-2c(ncn(c2n1)CCCC3CCOC3)N; Nc1ncn(CC
    C[C@H]2CCOC2)c3ncnc13; Nc1ncn(CCC[CH]2CC
    OC2)c3ncnc13; c1nc-2c(ncn(c2n1)CCC[C@H]3
    CCOC3)N; C(CN2C=NC(=C1N=CN=C12)N)CC3COCC
    3    		 3-{3-[(3S)-oxolan-3-yl]propyl}-3H-purin-6-amine
    41521 W8K
    ZINC000012379539    		 4 C9 H10 Br N O InChI=1S/C9H10BrNO/c1-7(1
    2)11-6-8-3-2-4-9(10)5-8/h
    2-5H,6H2,1H3,(H,11,12);
    UVPIDNMBEZYIIU-UHFFFAOYSA-N    		 CC(=O)NCc1cccc(c1)Br; CC(=O)NCc1cccc(Br)
    c1; Brc1cc(CNC(C)=O)ccc1    		 N-[(3-bromophenyl)methyl]acetamide
    41522 W8L
    ZINC000146258078    		 2 C16 H12 Cl N O InChI=1S/C16H12ClNO/c1-10
    -3-2-4-13-14(10)9-15(18-1
    6(13)19)11-5-7-12(17)8-6-
    11/h2-9H,1H3,(H,18,19);
    CWBRRAZUVHYFCO-UHFFFAOYSA-N    		 Cc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3; Clc3
    ccc(C2=Cc1c(cccc1C)C(=O)N2)cc3; Cc1cccc2
    c1C=C(NC2=O)c3ccc(cc3)Cl    		 3-(4-chlorophenyl)-5-methylisoquinolin-1(2H)-one
    41523 W8M 2 C27 H22 Cl2 N2 O3 InChI=1S/C27H22Cl2N2O3/c1
    -3-9-17-10-8-13-20(26(17)
    34-23(32)16-33-2)27-30-24
    (18-11-4-6-14-21(18)28)25
    (31-27)19-12-5-7-15-22(19
    )29/h3-8,10-15H,1,9,16H2,
    2H3,(H,30,31);
    XJUOIVVGPFMWJG-UHFFFAOYSA-N    		 c4(c1c(cccc1)Cl)c(c2c(cccc2)Cl)nc(c3cccc
    (c3OC(COC)=O)C\C=C)n4; COCC(=O)Oc1c(CC=C
    )cccc1c2[nH]c(c3ccccc3Cl)c(n2)c4ccccc4Cl
    ; COCC(=O)Oc1c(cccc1c2[nH]c(c(n2)c3ccccc
    3Cl)c4ccccc4Cl)CC=C    		 2-[4,5-bis(2-chlorophenyl)-1H-imidazol-2-yl]-6-(prop-2-en-1-yl)phenyl methoxyacetate
    41524 W8N 2 C14 H17 Br O3 InChI=1S/C14H17BrO3/c1-9-
    4-5-10(6-11(9)15)12(16)7-
    14(2,3)8-13(17)18/h4-6H,7
    -8H2,1-3H3,(H,17,18);
    BVFFOIBPIINEQR-UHFFFAOYSA-N    		 Cc1ccc(cc1Br)C(=O)CC(C)(C)CC(O)=O; Cc1cc
    c(cc1Br)C(=O)CC(C)(C)CC(=O)O    		 5-(3-bromo-4-methylphenyl)-3,3-dimethyl-5-oxopentanoic acid
    41525 W8O 2 C21 H26 O6 InChI=1S/C21H26O6/c1-24-1
    7-7-6-14(11-18(17)25-2)20
    -16(12-23)15-9-13(5-4-8-2
    2)10-19(26-3)21(15)27-20/
    h6-7,9-11,16,20,22-23H,4-
    5,8,12H2,1-3H3/t16-,20+/m
    0/s1;
    UVPCDEDIFJYIPT-OXJNMPFZSA-N    		 COc1ccc(cc1OC)[CH]2Oc3c(OC)cc(CCCO)cc3[C
    H]2CO; COc1ccc(cc1OC)[C@@H]2[C@H](c3cc(c
    c(c3O2)OC)CCCO)CO; COc1ccc(cc1OC)[C@H]2O
    c3c(OC)cc(CCCO)cc3[C@@H]2CO; COc1ccc(cc1
    OC)C2C(c3cc(cc(c3O2)OC)CCCO)CO    		 3-[(2~{S},3~{R})-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
    41526 W8P 1 C23 H22 N6 O3 S InChI=1S/C23H22N6O3S/c1-3
    3-23(29(32)16-31)14-28-21
    -9-8-18(12-20(21)25-26-28
    )5-2-17-3-6-19(7-4-17)13-
    27-11-10-24-22(27)15-30/h
    3-4,6-12,16,23,30,32H,13-
    15H2,1H3/t23-/m1/s1;
    PDKPBTURFVUWEE-HSZRJFAPSA-N    		 CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)Cn4ccnc
    4CO)N(C=O)O; c2(ccc1n(CC(SC)N(O)C=O)nnc1
    c2)C#Cc4ccc(Cn3ccnc3CO)cc4; CS[CH](Cn1nn
    c2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C
    =O; CS[C@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4
    ccnc4CO)cc3)N(O)C=O; CS[C@H](Cn1c2ccc(cc
    2nn1)C#Cc3ccc(cc3)Cn4ccnc4CO)N(C=O)O    		 N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
    41527 W8R
    CHEMBL55483
    DB08727    		 1 C21 H28 N2 O3 InChI=1S/C21H28N2O3/c1-16
    -14-20(26-23-16)8-6-4-3-5
    -7-13-24-19-11-9-18(10-12
    -19)21-22-17(2)15-25-21/h
    9-12,14,17H,3-8,13,15H2,1
    -2H3/t17-/m1/s1;
    NEAZMARKCJKUMF-QGZVFWFLSA-N    		 Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@@H](C
    O3)C; C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(
    C)c3)cc2; Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3
    =NC(CO3)C; N1=C(OCC1C)c3ccc(OCCCCCCCc2on
    c(c2)C)cc3; C[C@@H]1COC(=N1)c2ccc(OCCCCC
    CCc3onc(C)c3)cc2    		 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE;
    COMPOUND I(R)
    41528 W8S
    CHEMBL4567991    		 2 C26 H24 N4 O4 InChI=1S/C26H24N4O4/c1-29
    -24(13-21(28-29)16-8-5-9-
    20(10-16)34-2)27-22-11-19
    (31)12-23(32)25(22)26(33)
    30-14-17-6-3-4-7-18(17)15
    -30/h3-13,27,31-32H,14-15
    H2,1-2H3;
    ZXMXRXCCHDGDFA-UHFFFAOYSA-N    		 Cn2c(cc(c1cc(ccc1)OC)n2)Nc3cc(O)cc(c3C(=
    O)N4Cc5c(C4)cccc5)O; COc1cccc(c1)c2cc(Nc
    3cc(O)cc(O)c3C(=O)N4Cc5ccccc5C4)n(C)n2;
    Cn1c(cc(n1)c2cccc(c2)OC)Nc3cc(cc(c3C(=O)
    N4Cc5ccccc5C4)O)O    		 (1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]amino}phenyl)methanone
    41529 W8T 1 C18 H19 N O3 InChI=1S/C18H19NO3/c20-18
    (21)16-11-12-19(14-7-3-1-
    4-8-14)17(16)13-22-15-9-5
    -2-6-10-15/h1-10,16-17H,1
    1-13H2,(H,20,21)/t16-,17-
    /m0/s1;
    ZUZAMWXPEJPXLO-IRXDYDNUSA-N    		 c1ccc(cc1)N2CCC(C2COc3ccccc3)C(=O)O; OC(
    =O)[C@H]1CCN([C@H]1COc2ccccc2)c3ccccc3;
    c1ccc(cc1)N2CC[C@@H]([C@@H]2COc3ccccc3)C
    (=O)O; O=C(O)C1CCN(c2ccccc2)C1COc1ccccc1
    ; OC(=O)[CH]1CCN([CH]1COc2ccccc2)c3ccccc
    3    		 (2R,3S)-2-(phenoxymethyl)-1-phenylpyrrolidine-3-carboxylic acid
    41530 W8U 1 C21 H20 Cl N7 O InChI=1S/C21H20ClN7O/c22-
    20-15(2-1-7-23-20)13-19-2
    8-27-18-12-14(4-9-29(18)1
    9)17-3-8-24-21(26-17)25-1
    6-5-10-30-11-6-16/h1-4,7-
    9,12,16H,5-6,10-11,13H2,(
    H,24,25,26);
    UQRPUOPKEWNJNL-UHFFFAOYSA-N    		 c1cc(c(nc1)Cl)Cc2nnc3n2ccc(c3)c4ccnc(n4)
    NC5CCOCC5; Clc1ncccc1Cc1nnc2cc(ccn21)c1n
    c(ncc1)NC1CCOCC1; Clc1ncccc1Cc2nnc3cc(cc
    n23)c4ccnc(NC5CCOCC5)n4    		 (4M)-4-{(4S)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(oxan-4-yl)pyrimidin-2-amine
    41531 W8V
    CHEMBL4470402    		 2 C26 H24 N4 O3 InChI=1S/C26H24N4O3/c1-16
    -7-3-6-10-20(16)21-13-24(
    29(2)28-21)27-22-11-19(31
    )12-23(32)25(22)26(33)30-
    14-17-8-4-5-9-18(17)15-30
    /h3-13,27,31-32H,14-15H2,
    1-2H3;
    XDFDFUJTCOCLHM-UHFFFAOYSA-N    		 Cc1ccccc1c2cc(n(n2)C)Nc3cc(cc(c3C(=O)N4C
    c5ccccc5C4)O)O; c3(O)cc(c(C(=O)N1Cc2c(C1
    )cccc2)c(c3)Nc5cc(c4c(cccc4)C)nn5C)O; Cn
    1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4ccccc4C3
    )c5ccccc5C    		 (1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone
    41532 W8W
    ZINC000000343307    		 1 C5 H5 Br N2 O2 InChI=1S/C5H5BrN2O2/c1-8-
    2-3(6)4(9)7-5(8)10/h2H,1H
    3,(H,7,9,10);
    PIVKLKRNXWUHSD-UHFFFAOYSA-N    		 CN1C=C(Br)C(=O)NC1=O; O=C1NC(=O)N(C)C=C1
    Br; CN1C=C(C(=O)NC1=O)Br    		 5-bromo-1-methylpyrimidine-2,4(1H,3H)-dione
    41533 W8X
    CHEMBL4128992
    ZINC000096174853    		 2 C16 H13 Br Cl N O4 InChI=1S/C16H13BrClNO4/c1
    7-11-3-1-10(2-4-11)8-19-1
    6(22)13-6-5-12(18)7-14(13
    )23-9-15(20)21/h1-7H,8-9H
    2,(H,19,22)(H,20,21);
    PAOIFRPAIJVWIK-UHFFFAOYSA-N    		 OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2;
    Brc1ccc(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
    ; c1cc(ccc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)B
    r    		 {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
    41534 W8Y
    CHEMBL4449977    		 2 C24 H21 N5 O3 InChI=1S/C24H21N5O3/c1-28
    -22(12-18(27-28)15-6-3-2-
    4-7-15)26-19-10-17(30)11-
    21(31)23(19)24(32)29-13-1
    6-8-5-9-25-20(16)14-29/h2
    -12,26,30-31H,13-14H2,1H3;
    BMYNNJVPFOZAKG-UHFFFAOYSA-N    		 c1(cc(cc(c1C(=O)N2Cc3c(C2)cccn3)Nc5cc(c4
    ccccc4)nn5C)O)O; Cn1c(cc(n1)c2ccccc2)Nc3
    cc(cc(c3C(=O)N4Cc5cccnc5C4)O)O; Cn1nc(cc
    1Nc2cc(O)cc(O)c2C(=O)N3Cc4cccnc4C3)c5ccc
    cc5    		 (5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone
    41535 W8Z
    CHEMBL3991250
    ZINC000098209574    		 2 C19 H18 N2 O6 InChI=1S/C19H18N2O6/c1-26
    -10-27-15-9-12-5-3-2-4-11
    (12)8-13(15)6-7-14-16(18(
    23)24)20-19(25)21-17(14)2
    2/h2-5,8-9H,6-7,10H2,1H3,
    (H,23,24)(H2,20,21,22,25);
    UIWLSMYBMFEGSE-UHFFFAOYSA-N    		 COCOc1cc2ccccc2cc1CCC3=C(NC(=O)NC3=O)C(O
    )=O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc
    cc2cc3OCOC; COCOc1cc2ccccc2cc1CCC3=C(NC(
    =O)NC3=O)C(=O)O    		 5-{2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    41536 W90
    ZINC000000101009    		 2 C13 H15 Cl2 N O3 InChI=1S/C13H15Cl2NO3/c1-
    13(2,7-12(18)19)6-11(17)1
    6-10-4-8(14)3-9(15)5-10/h
    3-5H,6-7H2,1-2H3,(H,16,17
    )(H,18,19);
    RHQOVBPVXKPJBH-UHFFFAOYSA-N    		 CC(C)(CC(O)=O)CC(=O)Nc1cc(Cl)cc(Cl)c1; C
    C(C)(CC(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)O; Cl
    c1cc(NC(=O)CC(C)(C)CC(=O)O)cc(Cl)c1    		 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid
    41537 W91
    CHEMBL143305
    DB08728    		 2 C16 H16 Cl2 N2 O3 InChI=1S/C16H16Cl2N2O3/c1
    -10-7-12(23-20-10)3-2-5-2
    1-15-13(17)8-11(9-14(15)1
    8)16-19-4-6-22-16/h7-9H,2
    -6H2,1H3;
    TUGBWRGTMLOFAX-UHFFFAOYSA-N    		 Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl;
    Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1;
    Clc3c(OCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3    		 5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL ISOXAZOLE;
    WIN56291
    41538 W92 3 C7 H9 N O5 InChI=1S/C7H9NO5/c8-7(6(1
    1)12)1-13-4-2(3(4)7)5(9)1
    0/h2-4H,1,8H2,(H,9,10)(H,
    11,12)/t2?,3-,4+,7+/m1/s1;
    YASVRZWVUGJELU-BXPDIHNCSA-N    		 N[C]1(CO[CH]2[CH]([CH]12)C(O)=O)C(O)=O;
    C1C(C2C(C2O1)C(=O)O)(C(=O)O)N; N[C@]1(CO
    [C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O; C1[
    C@]([C@@H]2[C@H]([C@@H]2O1)C(=O)O)(C(=O)
    O)N    		 (1R,4R,5S,6R)-4-azanyl-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
    41539 W93
    ZINC000036949536    		 1 C9 H13 N O2 InChI=1S/C9H13NO2/c1-12-8
    -4-2-3-7(5-8)9(10)6-11/h2
    -5,9,11H,6,10H2,1H3/t9-/m
    0/s1;
    HAHLSZOSVFWLMM-VIFPVBQESA-N    		 COc1cccc(c1)[C@@H](N)CO; COc1cccc(c1)C(C
    O)N; COc1cccc(c1)[C@H](CO)N; COc1cc(ccc1
    )C(N)CO; COc1cccc(c1)[CH](N)CO    		 (2R)-2-amino-2-(3-methoxyphenyl)ethan-1-ol
    41540 W94
    CHEMBL2147710
    ZINC000095607136    		 2 C23 H28 F3 N5 O S InChI=1S/C23H28F3N5OS/c24
    -23(25,26)21-13-20(31(28-
    21)17-4-2-1-3-5-17)16-6-8
    -29(9-7-16)18-12-19(27-14
    -18)22(32)30-10-11-33-15-
    30/h1-5,13,16,18-19,27H,6
    -12,14-15H2/t18-,19-/m0/s
    1;
    CYNIHEXFNGMKLP-OALUTQOASA-N    		 c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(CC3)C
    4CC(NC4)C(=O)N5CCSC5; FC(F)(F)c1cc([C@H]
    2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4
    )n(n1)c5ccccc5; FC(F)(F)c1cc([CH]2CCN(CC
    2)[CH]3CN[CH](C3)C(=O)N4CCSC4)n(n1)c5ccc
    cc5; c1ccc(cc1)n2c(cc(n2)C(F)(F)F)C3CCN(
    CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5; O=C(N
    1CCSC1)C5NCC(N4CCC(c3cc(nn3c2ccccc2)C(F)
    (F)F)CC4)C5    		 [(2S,4S)-4-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrrolidin-2-yl](1,3-thiazolidin-3-yl)methanone
    41541 W95
    ZINC000095079889    		 1 C15 H24 O4 InChI=1S/C15H24O4/c1-8(2)
    10-5-4-9(3)6-13(10)19-15(
    18)12-7-11(12)14(16)17/h8
    -13H,4-7H2,1-3H3,(H,16,17
    )/t9-,10+,11+,12+,13-/m1/
    s1;
    ZJAOAVRRNBJCLX-QNWJLWSRSA-N    		 CC1CCC(C(C1)OC(=O)C2CC2C(=O)O)C(C)C; O=C
    (OC1CC(C)CCC1C(C)C)C1CC1C(=O)O; C[C@@H]1
    CC[C@H]([C@@H](C1)OC(=O)[C@H]2C[C@@H]2C(
    =O)O)C(C)C; CC(C)[C@@H]1CC[C@@H](C)C[C@H
    ]1OC(=O)[C@H]2C[C@@H]2C(O)=O; CC(C)[CH]1
    CC[CH](C)C[CH]1OC(=O)[CH]2C[CH]2C(O)=O    		 (1S,2S)-2-({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)cyclopropane-1-carboxylic acid
    41542 W96 1 C14 H11 N3 InChI=1S/C14H11N3/c1-2-4-
    13-11(3-1)9-16-10-14(13)1
    7-12-5-7-15-8-6-12/h1-10H
    ,(H,15,17);
    FLAHEXULHVZYHT-UHFFFAOYSA-N    		 c1ccc2c(c1)cncc2Nc3ccncc3; N(c1ccncc1)c2
    cncc3ccccc23    		 N-pyridin-4-ylisoquinolin-4-amine
    41543 W97
    CHEMBL3039529
    DB12209
    ZINC000095627912    		 1 C12 H14 N4 O InChI=1S/C12H14N4O/c1-4-8
    -7-13-10-11(14-8)16(12(17
    )15-10)9(5-2)6-3/h1,7,9H,
    5-6H2,2-3H3,(H,13,15,17);
    RSQGZEAXODVTOL-UHFFFAOYSA-N    		 CCC(CC)n1c2c(ncc(n2)C#C)nc1O; CCC(CC)n1c
    (O)nc2ncc(nc12)C#C; C#Cc1cnc2c(n1)n(c(n2
    )O)C(CC)CC    		 6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol
    41544 W98 1 C9 H13 N O2 S2 InChI=1S/C9H13NO2S2/c1-14
    (11,12)10(8-4-5-8)7-9-3-2
    -6-13-9/h2-3,6,8H,4-5,7H2
    ,1H3;
    NMSMYGVMMBHOAS-UHFFFAOYSA-N    		 O=S(C)(=O)N(Cc1cccs1)C1CC1; CS(=O)(=O)N(
    Cc1cccs1)C2CC2; C[S](=O)(=O)N(Cc1sccc1)C
    2CC2    		 N-cyclopropyl-N-[(thiophen-2-yl)methyl]methanesulfonamide
    41545 W99 8 C18 H21 N3 O3 S InChI=1S/C18H21N3O3S/c1-1
    1-5-12(2)8-21(7-11)17(22)
    14-9-25-18(20-14)19-13-3-
    4-15-16(6-13)24-10-23-15/
    h3-4,6,9,11-12H,5,7-8,10H
    2,1-2H3,(H,19,20)/t11-,12
    +;
    UBMOUBBRNPNZPM-TXEJJXNPSA-N    		 CC1CC(CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OC
    O4)C; C[C@@H]1C[C@H](C)CN(C1)C(=O)c2csc(
    Nc3ccc4OCOc4c3)n2; C[CH]1C[CH](C)CN(C1)C
    (=O)c2csc(Nc3ccc4OCOc4c3)n2; C[C@@H]1C[C
    @@H](CN(C1)C(=O)c2csc(n2)Nc3ccc4c(c3)OCO
    4)C    		 [2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
    41546 W9A
    CHEMBL5083918    		 2 C17 H28 F N O2 InChI=1S/C17H28FNO2/c1-3-
    5-13(6-4-2)12-21-17-11-14
    (7-8-15(17)18)16(20)9-10-
    19/h7-8,11,13,16,20H,3-6,
    9-10,12,19H2,1-2H3/t16-/m
    1/s1;
    WDYVEMOTVIKKNU-MRXNPFEDSA-N    		 C(C(c1ccc(F)c(OCC(CCC)CCC)c1)O)CN; CCCC(
    CCC)COc1cc(ccc1F)[CH](O)CCN; CCCC(CCC)CO
    c1cc(ccc1F)C(CCN)O; CCCC(CCC)COc1cc(ccc1
    F)[C@@H](CCN)O; CCCC(CCC)COc1cc(ccc1F)[C
    @H](O)CCN    		 (1R)-3-amino-1-{4-fluoro-3-[(2-propylpentyl)oxy]phenyl}propan-1-ol
    41547 W9B 2 C17 H23 F3 O4 InChI=1S/C17H23F3O4/c1-14
    (2,3)9-7-10(15(4,5)6)12(2
    1)11(8-9)16(24,13(22)23)1
    7(18,19)20/h7-8,21,24H,1-
    6H3,(H,22,23)/t16-/m1/s1;
    ZEMDUTKBHNQQIG-MRXNPFEDSA-N    		 CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)[C@@](C(=
    O)O)(C(F)(F)F)O; OC(c1cc(cc(c1O)C(C)(C)C
    )C(C)(C)C)(C(=O)O)C(F)(F)F; CC(C)(C)c1cc
    (c(O)c(c1)[C@@](O)(C(O)=O)C(F)(F)F)C(C)(
    C)C; CC(C)(C)c1cc(c(c(c1)C(C(=O)O)(C(F)(
    F)F)O)O)C(C)(C)C; CC(C)(C)c1cc(c(O)c(c1)
    [C](O)(C(O)=O)C(F)(F)F)C(C)(C)C    		 (2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid
    41548 W9C 0 C27 H41 O8 InChI=1S/C27H42O8/c1-13(2
    )19-8-16-9-25(11-28)18-7-
    6-14(3)17(18)10-26(16,27(
    19,25)24(31)32)12-34-23-2
    1(30)20(29)22(33-5)15(4)3
    5-23/h11,13-23,29-30H,6-1
    0,12H2,1-5H3,(H,31,32)/p-
    1/t14-,15-,16+,17-,18-,19
    +,20+,21+,22-,23+,25+,26+
    ,27+/m1/s1;
    DIBGPTPYRVEPSP-LFCZXAENSA-M    		 CC1CCC2C1CC3(C4CC(C3(C2(C4)C=O)C(=O)[O-]
    )C(C)C)COC5C(C(C(C(O5)C)OC)O)O; C[C@@H]1
    CC[C@@H]2[C@@H]1C[C@@]3([C@H]4C[C@H]([C@
    @]3([C@@]2(C4)C=O)C(=O)[O-])C(C)C)CO[C@@
    H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O
    ; CO[CH]1[CH](C)O[CH](OC[C]23C[CH]4[CH](
    C)CC[CH]4[C]5(C[CH]2C[CH](C(C)C)[C]35C([
    O-])=O)C=O)[CH](O)[CH]1O; CO[C@@H]1[C@@H
    ](C)O[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C
    @H]4[C@]5(C[C@@H]2C[C@@H](C(C)C)[C@@]35C
    ([O-])=O)C=O)[C@@H](O)[C@@H]1O; CC(C)C1C
    C2CC3(C=O)C4CCC(C)C4CC2(COC2OC(C)C(OC)C(
    O)C2O)C13C([O-])=O    		 (1S,3S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-alpha-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)decahydro-1,4-methano-s-indacene-3a(1H)-carboxylate
    41549 W9D
    CHEMBL4748154    		 2 C24 H22 N6 O4 InChI=1S/C24H22N6O4/c1-24
    (2)18-10-15(8-9-16(18)22(
    32)34-24)27-23-25-11-17(2
    1-30-26-13-33-21)20(29-23
    )28-19(12-31)14-6-4-3-5-7
    -14/h3-11,13,19,31H,12H2,
    1-2H3,(H2,25,27,28,29)/t1
    9-/m1/s1;
    RVSSNRBUPQUIEG-LJQANCHMSA-N    		 CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[CH](CO)c4cc
    ccc4)n3)c5ocnn5)cc12; CC1(c2cc(ccc2C(=O)
    O1)Nc3ncc(c(n3)N[C@H](CO)c4ccccc4)c5nnco
    5)C; CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)NC
    (CO)c4ccccc4)c5nnco5)C; c1cc(cc2c1C(OC2(
    C)C)=O)Nc4ncc(c3ocnn3)c(n4)NC(CO)c5ccccc
    5; CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[C@H](CO)
    c4ccccc4)n3)c5ocnn5)cc12    		 5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one
    41550 W9E
    ZINC000012650621    		 2 C8 H7 F3 N2 O InChI=1S/C8H7F3N2O/c9-8(1
    0,11)6-3-1-5(2-4-6)7(12)1
    3-14/h1-4,14H,(H2,12,13);
    QCVFLUSIBKAKPC-UHFFFAOYSA-N    		 c1cc(ccc1C(=N)NO)C(F)(F)F; [H]/N=C(\c1cc
    c(cc1)C(F)(F)F)/NO; ONC(=N)c1ccc(cc1)C(F
    )(F)F; FC(F)(F)c1ccc(cc1)C(=N)NO    		 N-hydroxy-4-(trifluoromethyl)benzene-1-carboximidamide
    41551 W9F 1 C11 H8 Cl2 N2 O2 S InChI=1S/C11H8Cl2N2O2S/c1
    -11(5-2-3-6(12)7(13)4-5)8
    (16)14-10(18)15-9(11)17/h
    2-4H,1H3,(H2,14,15,16,17,
    18);
    VFBNGIYTHHJIJA-UHFFFAOYSA-N    		 CC1(C(=O)NC(=S)NC1=O)c1ccc(Cl)c(Cl)c1; C
    C1(C(=O)NC(=S)NC1=O)c2ccc(c(c2)Cl)Cl; CC
    1(C(=O)NC(=S)NC1=O)c2ccc(Cl)c(Cl)c2    		 5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
    41552 W9G
    CHEMBL5186186    		 2 C17 H35 N O6 InChI=1S/C17H35NO6/c1-24-
    10-8-6-4-2-3-5-7-9-18-13-
    11-17(23,12-19)16(22)15(2
    1)14(13)20/h13-16,18-23H,
    2-12H2,1H3/t13-,14-,15+,1
    6-,17-/m0/s1;
    OJZIBLPPMMRULX-KSWRQPAISA-N    		 COCCCCCCCCCN[C@H]1C[C@@]([C@H]([C@@H]([C
    @H]1O)O)O)(CO)O; COCCCCCCCCCNC1CC(C(C(C1
    O)O)O)(CO)O; N(C1CC(C(C(C1O)O)O)(O)CO)CC
    CCCCCCCOC; COCCCCCCCCCN[C@H]1C[C@](O)(CO
    )[C@@H](O)[C@H](O)[C@H]1O; COCCCCCCCCCN[
    CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O    		 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(9-methoxynonyl)amino]cyclohexane-1,2,3,4-tetrol
    41553 W9H 2 C17 H13 N O2 S InChI=1S/C17H13NO2S/c19-1
    7(20)16-15(13-9-5-2-6-10-
    13)18-14(21-16)11-12-7-3-
    1-4-8-12/h1-10H,11H2,(H,1
    9,20);
    MKDPSENJELZGTK-UHFFFAOYSA-N    		 OC(=O)c1sc(Cc2ccccc2)nc1c3ccccc3; c1ccc(
    cc1)Cc2nc(c(s2)C(=O)O)c3ccccc3; O=C(O)c1
    sc(Cc2ccccc2)nc1c1ccccc1    		 2-benzyl-4-phenyl-1,3-thiazole-5-carboxylic acid
    41554 W9I
    ZINC000008700532    		 2 C5 H6 Br N3 InChI=1S/C5H6BrN3/c6-4-1-
    2-5(9-7)8-3-4/h1-3H,7H2,(
    H,8,9);
    QYQLEYTXFMOLEI-UHFFFAOYSA-N    		 NNc1ccc(Br)cn1; Brc1cnc(NN)cc1; c1cc(ncc
    1Br)NN    		 5-bromo-2-hydrazinylpyridine
    41555 W9J
    ZINC000002087308    		 1 C6 H12 N2 O3 S InChI=1S/C6H12N2O3S/c1-12
    -3-2-4(5(9)10)8-6(7)11/h4
    H,2-3H2,1H3,(H,9,10)(H3,7
    ,8,11)/t4-/m0/s1;
    DEWDMTSMCKXBNP-BYPYZUCNSA-N    		 CSCC[C@H](NC(N)=O)C(O)=O; CSCCC(C(=O)O)N
    C(=O)N; NC(NC(C(O)=O)CCSC)=O; CSCC[C@@H]
    (C(=O)O)NC(=O)N; CSCC[CH](NC(N)=O)C(O)=O    		 N-carbamoyl-L-methionine
    41556 W9K 1 C13 H11 N O3 S2 InChI=1S/C13H11NO3S2/c15-
    9-3-1-8(2-4-9)10-7-13(5-6
    -18-10)11(16)14-12(17)19-
    13/h1-4,7,15H,5-6H2,(H,14
    ,16,17)/t13-/m1/s1;
    VJAVMIFSWYAVBZ-CYBMUJFWSA-N    		 c1cc(ccc1C2=CC3(CCS2)C(=O)NC(=O)S3)O; Oc
    1ccc(cc1)C2=C[C@@]3(CCS2)SC(=O)NC3=O; Oc
    1ccc(cc1)C1=CC2(CCS1)SC(=O)NC2=O; Oc1ccc
    (cc1)C2=C[C]3(CCS2)SC(=O)NC3=O; c1cc(ccc
    1C2=C[C@]3(CCS2)C(=O)NC(=O)S3)O    		 (5R)-7-(4-hydroxyphenyl)-1,8-dithia-3-azaspiro[4.5]dec-6-ene-2,4-dione
    41557 W9L
    ZINC000000395065    		 2 C13 H14 N2 O InChI=1S/C13H14N2O/c1-2-1
    4-13(16)15-12-9-5-7-10-6-
    3-4-8-11(10)12/h3-9H,2H2,
    1H3,(H2,14,15,16);
    SMNYGFHWZXVHCR-UHFFFAOYSA-N    		 CCNC(=O)Nc1cccc2c1cccc2; CCNC(=O)Nc1cccc
    2ccccc12; O=C(NCC)Nc2cccc1ccccc12    		 1-ethyl-3-naphthalen-1-ylurea
    41558 W9M
    CHEMBL278489
    ZINC000000057287    		 2 C9 H10 Cl2 N2 O InChI=1S/C9H10Cl2N2O/c1-1
    3(2)9(14)12-6-3-4-7(10)8(
    11)5-6/h3-5H,1-2H3,(H,12,
    14);
    XMTQQYYKAHVGBJ-UHFFFAOYSA-N    		 CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1; CN(C)C(=O)N
    c1ccc(c(c1)Cl)Cl; Clc1ccc(NC(=O)N(C)C)cc
    1Cl    		 3-(3,4-dichlorophenyl)-1,1-dimethyl-urea
    41559 W9N 1 C31 H33 N7 O2 InChI=1S/C31H33N7O2/c1-5-
    28(39)37-21-7-8-22(37)14-
    23(13-21)38-31-29(19(3)32
    -16-33-31)30(35-38)20-6-1
    1-27(18(2)12-20)40-24-9-1
    0-26-25(15-24)34-17-36(26
    )4/h6,9-12,15-17,21-23H,5
    ,7-8,13-14H2,1-4H3/t21-,2
    2+,23+;
    HOVNOYPBTGQGSF-JKHIJQBDSA-N    		 CCC(=O)N1[CH]2CC[CH]1C[CH](C2)n3nc(c4ccc
    (Oc5ccc6n(C)cnc6c5)c(C)c4)c7c(C)ncnc37;
    CCC(=O)N1C2CCC1CC(C2)n3c4c(c(ncn4)C)c(n3
    )c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C; CCC(=O)
    N1[C@@H]2CC[C@H]1CC(C2)n3c4c(c(ncn4)C)c(
    n3)c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C; Cn1cn
    c2cc(ccc12)Oc1ccc(cc1C)c1nn(c2ncnc(C)c21
    )C1CC2CCC(C1)N2C(=O)CC; CCC(=O)N1[C@H]2C
    C[C@@H]1C[C@@H](C2)n3nc(c4ccc(Oc5ccc6n(C
    )cnc6c5)c(C)c4)c7c(C)ncnc37    		 1-{(1R,3r,5S)-3-[(3M)-4-methyl-3-{3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one
    41560 W9O 1 C11 H24 N4 InChI=1S/C11H24N4/c1-12-6
    -10-4-2-3-5-11(10)7-15-9-
    13-8-14-15/h10-14H,2-9H2,
    1H3/t10-,11+/m1/s1;
    RTSPEIWHIPINSG-MNOVXSKESA-N    		 CNC[CH]1CCCC[CH]1CN2CNCN2; CNCC1CCCCC1CN
    2CNCN2; CNCC1CCCCC1CN1CNCN1; CNC[C@H]1CC
    CC[C@H]1CN2CNCN2    		 N-methyl-1-{(1S,2R)-2-[(1,2,4-triazolidin-1-yl)methyl]cyclohexyl}methanamine
    41561 W9P
    CHEMBL5186609    		 2 C20 H31 N7 O7 InChI=1S/C20H31N7O7/c28-1
    1-20(32)10-15(17(29)18(30
    )19(20)31)22-8-4-2-1-3-7-
    21-14-6-5-13(9-16(14)27(3
    3)34)26-12-23-24-25-26/h5
    -6,9,12,15,17-19,21-22,28
    -32H,1-4,7-8,10-11H2/t15-
    ,17-,18+,19-,20-/m0/s1;
    AEVYKERIFGNKMO-UVBQOVKKSA-N    		 c1cc(c(cc1n2cnnn2)[N+](=O)[O-])NCCCCCCN[
    C@H]3C[C@@]([C@H]([C@@H]([C@H]3O)O)O)(CO
    )O; OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[
    N+]([O-])=O)n3cnnn3)[C@H](O)[C@@H](O)[C@
    @H]1O; N(C1C(O)C(C(C(C1)(CO)O)O)O)CCCCCC
    Nc2ccc(cc2[N+](=O)[O-])n3cnnn3; c1cc(c(c
    c1n2cnnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(
    C3O)O)O)(CO)O; OC[C]1(O)C[CH](NCCCCCCNc2
    ccc(cc2[N+]([O-])=O)n3cnnn3)[CH](O)[CH](
    O)[CH]1O    		 (1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-(1,2,3,4-tetrazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol
    41562 W9Q 1 C16 H16 Cl N O3 InChI=1S/C16H16ClNO3/c1-7
    -10-6-11(12(7)16(19)20)13
    -14(18-21-15(10)13)8-2-4-
    9(17)5-3-8/h2-5,7,10-13,1
    5H,6H2,1H3,(H,19,20)/t7-,
    10+,11-,12+,13+,15+/m0/s1;
    DIXBEPXHIWBAHY-APLPMICTSA-N    		 C[CH]1[CH]2C[CH]([CH]1C(O)=O)[CH]3[CH]2O
    N=C3c4ccc(Cl)cc4; O=C(O)C1C2CC(C1C)C1ON=
    C(C21)c1ccc(Cl)cc1; C[C@H]1[C@H]2C[C@@H]
    ([C@@H]1C(=O)O)[C@H]3[C@@H]2ON=C3c4ccc(c
    c4)Cl; CC1C2CC(C1C(=O)O)C3C2ON=C3c4ccc(c
    c4)Cl; C[C@H]1[C@H]2C[C@@H]([C@@H]1C(O)=
    O)[C@H]3[C@@H]2ON=C3c4ccc(Cl)cc4    		 (3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid
    41563 W9R 1 C14 H15 Cl2 N O3 InChI=1S/C14H15Cl2NO3/c15
    -8-5-9(16)7-10(6-8)17-13(
    18)11-3-1-2-4-12(11)14(19
    )20/h5-7,11-12H,1-4H2,(H,
    17,18)(H,19,20)/t11-,12+/
    m0/s1;
    VSMUYYFJVFSVCA-NWDGAFQWSA-N    		 OC(=O)[CH]1CCCC[CH]1C(=O)Nc2cc(Cl)cc(Cl)
    c2; c1c(cc(cc1Cl)Cl)NC(=O)C2CCCCC2C(=O)O
    ; OC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc2cc(Cl)
    cc(Cl)c2; c1c(cc(cc1Cl)Cl)NC(=O)[C@H]2CC
    CC[C@H]2C(=O)O    		 (1R,2S)-2-[[3,5-bis(chloranyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
    41564 W9S
    CHEMBL222396
    ZINC000005157081    		 2 C7 H15 N O5 InChI=1S/C7H15NO5/c8-3-1-
    7(13,2-9)6(12)5(11)4(3)10
    /h3-6,9-13H,1-2,8H2/t3-,4
    -,5+,6-,7-/m0/s1;
    VDLOJRUTNRJDJO-ZYNSJIGGSA-N    		 C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)
    O)O)O)N; N[C@H]1C[C@](O)(CO)[C@@H](O)[C@
    H](O)[C@H]1O; C1C(C(C(C(C1(CO)O)O)O)O)N;
    N[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O;
    NC1C(C(C(C(CO)(C1)O)O)O)O    		 (1S,2S,3R,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
    41565 W9T 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    4-6(16)7(17)8(18)11(21-4)
    22-9-5(2-14)23-12(20,3-15
    )10(9)19/h4-11,13-20H,1-3
    H2/t4-,5-,6+,7+,8-,9-,10+
    ,11+,12-/m1/s1;
    JCQLYHFGKNRPGE-FCVZTGTOSA-N    		 OC[CH]1O[CH](O[CH]2[CH](CO)O[C](O)(CO)[C
    H]2O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@
    H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O
    )[C@H](O)[C@@H](O)[C@H]1O; C(C1C(C(C(C(O
    1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O; C([C@@H]
    1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[
    C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O; OC
    2C(OC1OC(CO)C(O)C(O)C1O)C(OC2(O)CO)CO    		 4-O-beta-D-galactopyranosyl-beta-D-fructofuranose
    41566 W9U 1 C12 H22 N2 O2 InChI=1S/C12H22N2O2/c15-1
    2(10-4-2-1-3-5-10)14-8-6-
    11(13-16)7-9-14/h10-11,13
    ,16H,1-9H2;
    BVXVXAAIOFQKMZ-UHFFFAOYSA-N    		 C1CCC(CC1)C(=O)N2CCC(CC2)NO; ONC1CCN(CC1
    )C(=O)C2CCCCC2; O=C(C1CCCCC1)N1CCC(NO)CC
    1    		 cyclohexyl[4-(hydroxyamino)piperidin-1-yl]methanone
    41567 W9V
    CHEMBL5173263    		 4 C21 H32 N6 O7 InChI=1S/C21H32N6O7/c28-1
    3-21(32)12-16(18(29)19(30
    )20(21)31)23-8-4-2-1-3-7-
    22-15-6-5-14(11-17(15)27(
    33)34)26-24-9-10-25-26/h5
    -6,9-11,16,18-20,22-23,28
    -32H,1-4,7-8,12-13H2/t16-
    ,18-,19+,20-,21-/m0/s1;
    BJRWBFFORRYEBK-RQUKQETFSA-N    		 c1cc(c(cc1n2nccn2)[N+](=O)[O-])NCCCCCCNC
    3CC(C(C(C3O)O)O)(CO)O; c1cc(c(cc1n2nccn2
    )[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]([C@H]
    ([C@@H]([C@H]3O)O)O)(CO)O; OC[C]1(O)C[CH
    ](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3)
    [CH](O)[CH](O)[CH]1O; OC[C@@]1(O)C[C@H](
    NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3)[C
    @H](O)[C@@H](O)[C@@H]1O; N(C1CC(C(C(C1O)
    O)O)(O)CO)CCCCCCNc2c([N+](=O)[O-])cc(cc2
    )n3nccn3    		 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol
    41568 W9W 1 C17 H19 N O3 S InChI=1S/C17H19NO3S/c19-1
    5(13-7-4-8-14(13)17(20)21
    )18-16-12(9-10-22-16)11-5
    -2-1-3-6-11/h1-3,5-6,12,2
    2H,4,7-10H2,(H,18,19)(H,2
    0,21)/t12-/m1/s1;
    XDQKNESBEHMSDU-GFCCVEGCSA-N    		 c1ccc(cc1)C2CCS=C2NC(=O)C3=C(CCC3)C(=O)O
    ; OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[CH]2c3
    ccccc3; O=C(O)C=1CCCC=1C(=O)NC1=SCCC1c1c
    cccc1; OC(=O)C1=C(CCC1)C(=O)NC2=[SH]CC[C
    @@H]2c3ccccc3    		 2-{[(4R)-4-phenyl-3,4-dihydro-2H-1lambda~4~-thiophen-5-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
    41569 W9X 1 C23 H25 N7 O2 InChI=1S/C23H25N7O2/c1-12
    -5-6-17(31)13(2)20(12)30-
    21(24)18(19-22(30)27-15(4
    )14(3)26-19)23(32)28-9-10
    -29-16(11-28)7-8-25-29/h5
    -8,31H,9-11,24H2,1-4H3;
    BGGQMRVFAYRPSL-UHFFFAOYSA-N    		 Cc1ccc(O)c(C)c1n2c(N)c(C(=O)N3CCn4nccc4C
    3)c5nc(C)c(C)nc25; Cc1ccc(c(c1n2c(c(c3c2
    nc(c(n3)C)C)C(=O)N4CCn5c(ccn5)C4)N)C)O    		 [6-azanyl-5-(2,6-dimethyl-3-oxidanyl-phenyl)-2,3-dimethyl-pyrrolo[2,3-b]pyrazin-7-yl]-(6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazin-5-yl)methanone
    41570 W9Y
    CHEMBL5196220    		 4 C21 H32 N6 O7 InChI=1S/C21H32N6O7/c28-1
    3-21(32)12-16(18(29)19(30
    )20(21)31)23-8-4-2-1-3-7-
    22-15-6-5-14(11-17(15)27(
    33)34)26-10-9-24-25-26/h5
    -6,9-11,16,18-20,22-23,28
    -32H,1-4,7-8,12-13H2/t16-
    ,18-,19+,20-,21-/m0/s1;
    XQDBSGWKEMRNGZ-RQUKQETFSA-N    		 OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+](
    [O-])=O)n3ccnn3)[C@H](O)[C@@H](O)[C@@H]1
    O; N(CCCCCCNc2ccc(n1ccnn1)cc2[N+]([O-])=
    O)C3C(O)C(C(C(C3)(CO)O)O)O; c1cc(c(cc1n2
    ccnn2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@](
    [C@H]([C@@H]([C@H]3O)O)O)(CO)O; OC[C]1(O
    )C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3c
    cnn3)[CH](O)[CH](O)[CH]1O; c1cc(c(cc1n2c
    cnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O
    )O)(CO)O    		 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-1,2,3-triazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
    41571 W9Z
    CHEMBL2431819    		 1 C20 H17 N7 InChI=1S/C20H17N7/c1-13(1
    4-5-6-17-15(10-14)4-3-9-2
    1-17)20-24-23-19-8-7-18(2
    5-27(19)20)16-11-22-26(2)
    12-16/h3-13H,1-2H3/t13-/m
    0/s1;
    VQYHPUHKYSSEOB-ZDUSSCGKSA-N    		 CC(c1ccc2c(c1)cccn2)c3nnc4n3nc(cc4)c5cnn
    (c5)C; C[C@@H](c1ccc2c(c1)cccn2)c3nnc4n3
    nc(cc4)c5cnn(c5)C; n1nc4ccc(nn4c1C(c3cc2
    cccnc2cc3)C)c5cn(nc5)C; C[CH](c1ccc2nccc
    c2c1)c3nnc4ccc(nn34)c5cnn(C)c5; C[C@@H](
    c1ccc2ncccc2c1)c3nnc4ccc(nn34)c5cnn(C)c5    		 6-{(1S)-1-[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl}quinoline
    41572 WA0
    ZINC000009156388    		 1 C11 H13 N3 InChI=1S/C11H13N3/c12-10(
    8-11-13-6-7-14-11)9-4-2-1
    -3-5-9/h1-7,10H,8,12H2,(H
    ,13,14)/t10-/m1/s1;
    UILZJHCFDFUHKX-SNVBAGLBSA-N    		 c1ccc(cc1)[C@@H](Cc2[nH]ccn2)N; c1ccc(cc
    1)C(Cc2[nH]ccn2)N; NC(Cc1ncc[NH]1)c1cccc
    c1; N[C@H](Cc1[nH]ccn1)c2ccccc2; N[CH](C
    c1[nH]ccn1)c2ccccc2    		 (1R)-2-(1H-imidazol-2-yl)-1-phenylethan-1-amine
    41573 WA1
    CHEMBL505661
    ZINC000000073715    		 2 C9 H8 N4 O S InChI=1S/C9H8N4OS/c14-9(1
    2-8-6-10-13-15-8)11-7-4-2
    -1-3-5-7/h1-6H,(H2,11,12,
    14);
    HFCYZXMHUIHAQI-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)Nc2cnns2; O=C(Nc1snnc1)N
    c2ccccc2; O=C(Nc1ccccc1)Nc2snnc2    		 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea;
    THIDIAZURON
    41574 WA2
    ZINC000000057292    		 2 C10 H15 N5 O InChI=1S/C10H15N5O/c1-7(4
    -16)2-3-11-9-8-10(13-5-12
    -8)15-6-14-9/h5-7,16H,2-4
    H2,1H3,(H2,11,12,13,14,15
    )/t7-/m1/s1;
    XXFACTAYGKKOQB-SSDOTTSWSA-N    		 CC(CCNc1c2c(nc[nH]2)ncn1)CO; C[C@H](CCNc
    1c2c(nc[nH]2)ncn1)CO; C[CH](CO)CCNc1ncnc
    2nc[nH]c12; C[C@@H](CO)CCNc1ncnc2nc[nH]c
    12; n1c(c2c(nc1)ncn2)NCCC(C)CO    		 (2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol
    41575 WA3 4 C42 H68 N6 O27 S4 InChI=1S/C42H68N6O27S4/c4
    9-5-15-21(53)27(59)33(65)
    39(71-15)78-41-35(67)29(6
    1)23(55)17(73-41)9-76-7-1
    1-1-47(45-43-11)3-13-19(5
    1)25(57)31(63)37(69-13)75
    -38-32(64)26(58)20(52)14(
    70-38)4-48-2-12(44-46-48)
    8-77-10-18-24(56)30(62)36
    (68)42(74-18)79-40-34(66)
    28(60)22(54)16(6-50)72-40
    /h1-2,13-42,49-68H,3-10H2
    /t13-,14-,15-,16+,17-,18-
    ,19-,20-,21+,22+,23-,24-,
    25+,26+,27+,28+,29+,30+,3
    1-,32-,33-,34-,35-,36-,37
    -,38-,39+,40+,41+,42+/m1/
    s1;
    BEFBDKWEVXNDEF-GYSUOSJOSA-N    		 OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CSCc3cn(C
    [C@H]4O[C@H](O[C@H]5O[C@H](Cn6cc(CSC[C@H
    ]7O[C@@H](S[C@@H]8O[C@@H](CO)[C@H](O)[C@
    H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)n
    n6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@
    H](O)[C@@H]4O)nn3)[C@@H](O)[C@H](O)[C@H]
    2O)[C@H](O)[C@@H](O)[C@H]1O; c1c(nnn1C[C
    @@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]
    3[C@@H]([C@H]([C@@H]([C@H](O3)Cn4cc(nn4)
    CSC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)S
    [C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O
    )O)O)O)O)O)O)O)O)O)O)CSC[C@@H]7[C@H]([C@
    @H]([C@H]([C@@H](O7)S[C@H]8[C@@H]([C@H](
    [C@H]([C@H](O8)CO)O)O)O)O)O)O; c1c(nnn1C
    C2C(C(C(C(O2)OC3C(C(C(C(O3)Cn4cc(nn4)CSC
    C5C(C(C(C(O5)SC6C(C(C(C(O6)CO)O)O)O)O)O)
    O)O)O)O)O)O)O)CSCC7C(C(C(C(O7)SC8C(C(C(C
    (O8)CO)O)O)O)O)O)O; OC[CH]1O[CH](S[CH]2O
    [CH](CSCc3cn(C[CH]4O[CH](O[CH]5O[CH](Cn6
    cc(CSC[CH]7O[CH](S[CH]8O[CH](CO)[CH](O)[
    CH](O)[CH]8O)[CH](O)[CH](O)[CH]7O)nn6)[C
    H](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]4O)
    nn3)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[
    CH]1O; C1(C(C(O)C(O)C(O1)CO)O)SC2OC(C(C(
    C2O)O)O)CSCc8nnn(CC3OC(C(C(C3O)O)O)OC4OC
    (C(C(C4O)O)O)Cn5cc(nn5)CSCC7C(C(O)C(O)C(
    SC6C(C(O)C(O)C(CO)O6)O)O7)O)c8    		 (2S,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(1-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({4-[({[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-2-yl]methyl}sulfanyl)methyl]-1H-1,2,3-triazol-1-yl}methyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]sulfanyl}methyl)tetrahydro-2H-pyran-2-yl]sulfanyl}tetrahydro-2H-pyran-3,4,5-triol
    41576 WA4 1 C11 H5 F6 N O S2 InChI=1S/C11H5F6NOS2/c12-
    10(13,14)20-6-4-7(21-11(1
    5,16)17)9(19)8-5(6)2-1-3-
    18-8/h1-4,19H;
    LXUZVSQMUCQOSQ-UHFFFAOYSA-N    		 c1cc2c(cc(c(c2nc1)O)SC(F)(F)F)SC(F)(F)F;
    Oc1c(SC(F)(F)F)cc(SC(F)(F)F)c2cccnc12;
    FC(F)(F)Sc1cc(SC(F)(F)F)c2cccnc2c1O    		 5,7-bis[(trifluoromethyl)sulfanyl]quinolin-8-ol
    41577 WA5 1 C16 H12 F2 N4 O3 InChI=1S/C16H12F2N4O3/c17
    -9-4-3-8(11(18)6-9)7-21-1
    5(23)12-13(19)10-2-1-5-20
    -14(10)22(25)16(12)24/h1-
    6,12,19,25H,7H2,(H,21,23)
    /b19-13+/t12-/m1/s1;
    KQQAEMXQZXBXSU-MCMJHOFTSA-N    		 ON1C(=O)[C@@H](C(=O)NCc2ccc(F)cc2F)C(=N)
    c3cccnc13; c1cc2c(nc1)N(C(=O)C(C2=N)C(=O
    )NCc3ccc(cc3F)F)O; ON1C(=O)[CH](C(=O)NCc
    2ccc(F)cc2F)C(=N)c3cccnc13; [H]/N=C/1\c2
    cccnc2N(C(=O)C1C(=O)NCc3ccc(cc3F)F)O    		 4-azanylidene-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide
    41578 WA6 1 C11 H14 N O5 P InChI=1S/C11H14NO5P/c12-1
    1(10(13)14,7-1-2-7)8-3-5-
    9(6-4-8)18(15,16)17/h3-7H
    ,1-2,12H2,(H,13,14)(H2,15
    ,16,17)/t11-/m0/s1;
    IGODGTDUQSMDQU-NSHDSACASA-N    		 c1cc(ccc1[C@@](C2CC2)(C(=O)O)N)P(=O)(O)O
    ; N[C@](C1CC1)(C(O)=O)c2ccc(cc2)[P](O)(O
    )=O; c1cc(ccc1C(C2CC2)(C(=O)O)N)P(=O)(O)
    O; N[C](C1CC1)(C(O)=O)c2ccc(cc2)[P](O)(O
    )=O    		 (2S)-2-azanyl-2-cyclopropyl-2-(4-phosphonophenyl)ethanoic acid
    41579 WA7
    CHEMBL5188815    		 2 C17 H26 N6 O7 InChI=1S/C17H26N6O7/c18-2
    2-21-10-3-4-11(13(7-10)23
    (29)30)19-5-1-2-6-20-12-8
    -17(28,9-24)16(27)15(26)1
    4(12)25/h3-4,7,12,14-16,1
    9-20,24-28H,1-2,5-6,8-9H2
    /t12-,14-,15+,16-,17-/m0/
    s1;
    XGHNPDUMSGEFTQ-RKOFLFEYSA-N    		 OC[C]1(O)C[CH](NCCCCNc2ccc(cc2[N+]([O-])
    =O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O; OC[
    C@@]1(O)C[C@H](NCCCCNc2ccc(cc2[N+]([O-])
    =O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O
    ; N(CCCCNc1ccc(cc1[N+](=O)[O-])N=[N+]=[N
    -])C2C(C(C(C(C2)(CO)O)O)O)O; c1cc(c(cc1N
    =[N+]=[N-])[N+](=O)[O-])NCCCCNC2CC(C(C(C
    2O)O)O)(CO)O; c1cc(c(cc1N=[N+]=[N-])[N+]
    (=O)[O-])NCCCCN[C@H]2C[C@@]([C@H]([C@@H]
    ([C@H]2O)O)O)(CO)O    		 (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(4-{[2-nitro-4-(triazan-1-yl)phenyl]amino}butyl)amino]cyclohexane-1,2,3,4-tetrol
    41580 WA8
    ZINC000045000811    		 2 C13 H16 N2 O2 InChI=1S/C13H16N2O2/c1-3-
    8-14(9-4-2)13(17)11-15-10
    -6-5-7-12(15)16/h3-7,10H,
    1-2,8-9,11H2;
    ZBQFMTQYENBQPV-UHFFFAOYSA-N    		 C=CCN(CC=C)C(=O)CN1C=CC=CC1=O; O=C(CN1C=
    CC=CC1=O)N(CC=C)CC=C    		 2-(2-oxopyridin-1(2H)-yl)-N,N-di(prop-2-en-1-yl)acetamide
    41581 WA9
    ZINC000036310705    		 2 C23 H20 Cl2 O5 InChI=1S/C23H20Cl2O5/c1-2
    8-22(23(26)27)17-9-6-12-2
    0(29-13-15-7-2-4-10-18(15
    )24)21(17)30-14-16-8-3-5-
    11-19(16)25/h2-12,22H,13-
    14H2,1H3,(H,26,27)/t22-/m
    1/s1;
    CWACAJRSVNPLPE-JOCHJYFZSA-N    		 CO[CH](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc3
    ccccc3Cl; CO[C@@H](C(O)=O)c1cccc(OCc2ccc
    cc2Cl)c1OCc3ccccc3Cl; COC(c1cccc(c1OCc2c
    cccc2Cl)OCc3ccccc3Cl)C(=O)O; CO[C@H](c1c
    ccc(c1OCc2ccccc2Cl)OCc3ccccc3Cl)C(=O)O;
    Clc1ccccc1COc1cccc(C(OC)C(=O)O)c1OCc1ccc
    cc1Cl    		 (2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid
    41582 WAA 14 C31 H40 N2 O3 InChI=1S/C31H40N2O3/c1-19
    (2)20-10-12-24-21(16-20)1
    1-13-27-30(24,3)14-7-15-3
    1(27,4)29(36)33-26(28(34)
    35)17-22-18-32-25-9-6-5-8
    -23(22)25/h5-6,8-9,11,16,
    18-19,24,26-27,32H,7,10,1
    2-15,17H2,1-4H3,(H,33,36)
    (H,34,35)/t24-,26-,27+,30
    +,31+/m0/s1;
    OJEFOZMIUSTGFI-JXNLRDJHSA-N    		 CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)NC
    (Cc4c[nH]c5c4cccc5)C(=O)O)C; CC(C)C1=CC2
    =CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C
    (=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C;
    CC(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(=O
    )N[CH](Cc4c[nH]c5ccccc45)C(O)=O)[CH]2CC1
    ; CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3
    (C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O
    )[C@H]2CC1    		 (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid;
    N-Abietoyl-L-Tryptophan
    41583 WAB 2 C21 H24 Cl N7 O S InChI=1S/C21H24ClN7OS/c1-
    12-18(23)21(11-30-12)5-8-
    29(9-6-21)15-10-26-20-13(
    27-15)2-3-16(28-20)31-14-
    4-7-25-19(24)17(14)22/h2-
    4,7,10,12,18H,5-6,8-9,11,
    23H2,1H3,(H2,24,25)/t12-,
    18+/m0/s1;
    CNWPAKCFVFDYQN-KPZWWZAWSA-N    		 Nc1nccc(Sc2ccc3nc(cnc3n2)N2CCC3(CC2)COC(
    C)C3N)c1Cl; CC1C(C2(CCN(CC2)c3cnc4c(n3)c
    cc(n4)Sc5ccnc(c5Cl)N)CO1)N; C[C@@H]1OCC2
    (CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc4n3)
    [C@@H]1N; C[C@H]1[C@H](C2(CCN(CC2)c3cnc4
    c(n3)ccc(n4)Sc5ccnc(c5Cl)N)CO1)N; C[CH]1
    OCC2(CCN(CC2)c3cnc4nc(Sc5ccnc(N)c5Cl)ccc
    4n3)[CH]1N    		 (3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
    41584 WAC
    DB01967
    ZINC000016051423    		 1 C21 H29 N3 O3 S InChI=1S/C21H29N3O3S/c1-1
    5(2)28(26,27)22-11-7-13-2
    4-17-9-4-3-8-16(17)20-19(
    25)14-23-12-6-5-10-18(23)
    21(20)24/h3-4,8-9,15,18,2
    2H,5-7,10-14H2,1-2H3/t18-
    /m0/s1;
    LICJTIDRHJECTD-SFHVURJKSA-N    		 CC(C)S(=O)(=O)NCCCn1c2ccccc2c3c1C4CCCCN4
    CC3=O; CC(C)[S](=O)(=O)NCCCn1c2ccccc2c3C
    (=O)CN4CCCC[CH]4c13; CC(C)[S](=O)(=O)NCC
    Cn1c2ccccc2c3C(=O)CN4CCCC[C@H]4c13; CC(C
    )S(=O)(=O)NCCCn1c2ccccc2c3c1[C@@H]4CCCC[
    N@]4CC3=O    		 N-{3-[(12bS)-7-oxo-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12(2H)-yl]propyl}propane-2-sulfonamide
    41585 WAD
    ZINC000008218287    		 1 C18 H36 O3 InChI=1S/C18H36O3/c1-2-3-
    4-5-8-11-14-17(19)15-12-9
    -6-7-10-13-16-18(20)21/h1
    7,19H,2-16H2,1H3,(H,20,21
    )/t17-/m1/s1;
    PAZZVPKITDJCPV-QGZVFWFLSA-N    		 CCCCCCCC[C@H](CCCCCCCCC(=O)O)O; CCCCCCCC
    [C@@H](O)CCCCCCCCC(O)=O; CCCCCCCCC(CCCCC
    CCCC(=O)O)O; CCCCCCCC[CH](O)CCCCCCCCC(O)
    =O; C(CCCCC(CCCCCCCCC(O)=O)O)CCC    		 (10R)-10-hydroxyoctadecanoic acid;
    (R)-10-Hydroxystearic acid
    41586 WAE
    ZINC000000053873    		 1 C9 H13 N O2 S InChI=1S/C9H13NO2S/c1-7-5
    -4-6-8(2)9(7)10-13(3,11)1
    2/h4-6,10H,1-3H3;
    CLMPXVSJALKBTQ-UHFFFAOYSA-N    		 Cc1cccc(c1NS(=O)(=O)C)C; O=S(C)(=O)Nc1c(
    C)cccc1C; Cc1cccc(C)c1N[S](C)(=O)=O    		 N-(2,6-dimethylphenyl)methanesulfonamide
    41587 WAF
    CHEMBL3617543
    ZINC000145002146    		 1 C6 H5 N O3 S InChI=1S/C6H5NO3S/c8-6(9)
    4-2-1-3-5(11)7(4)10/h1-3,
    10H,(H,8,9);
    BNYCWOPXGQKREA-UHFFFAOYSA-N    		 C1=CC(=S)N(C(=C1)C(=O)O)O; ON1C(=S)C=CC=
    C1C(O)=O; S=C1C=CC=C(C(=O)O)N1O    		 1-hydroxy-6-sulfanylidene-1,6-dihydropyridine-2-carboxylic acid
    41588 WAG 1 C20 H19 N O5 InChI=1S/C20H19NO5/c21-20
    (19(24)25,15-9-13(15)18(2
    2)23)10-14-11-5-1-3-7-16(
    11)26-17-8-4-2-6-12(14)17
    /h1-8,13-15H,9-10,21H2,(H
    ,22,23)(H,24,25)/t13-,15+
    ,20-/m0/s1;
    VLZBRVJVCCNPRJ-AGKSTNPPSA-N    		 N[C](C[CH]1c2ccccc2Oc3ccccc13)([CH]4C[CH
    ]4C(O)=O)C(O)=O; N[C@@](C[C@H]1c2ccccc2O
    c3ccccc13)([C@@H]4C[C@@H]4C(O)=O)C(O)=O;
    c1ccc2c(c1)C(c3ccccc3O2)CC(C4CC4C(=O)O)
    (C(=O)O)N; c1ccc2c(c1)C(c3ccccc3O2)C[C@]
    ([C@@H]4C[C@@H]4C(=O)O)(C(=O)O)N    		 (1S,2R)-2-[(2S)-2-azanyl-1-oxidanyl-1-oxidanylidene-3-(9H-xanthen-9-yl)propan-2-yl]cyclopropane-1-carboxylic acid
    41589 WAH
    ZINC000016578245    		 2 C9 H12 F N O2 S InChI=1S/C9H12FNO2S/c1-2-
    11-14(12,13)7-8-3-5-9(10)
    6-4-8/h3-6,11H,2,7H2,1H3;
    XYQKYGZWSZZGOM-UHFFFAOYSA-N    		 CCN[S](=O)(=O)Cc1ccc(F)cc1; CCNS(=O)(=O)
    Cc1ccc(cc1)F; Fc1ccc(CS(=O)(=O)NCC)cc1    		 N-ethyl-1-(4-fluorophenyl)methanesulfonamide
    41590 WAI
    CHEMBL1161626
    DB03916
    ZINC000022921405    		 1 C22 H26 Cl N7 InChI=1S/C22H26ClN7/c1-16
    -2-3-18(15-19(16)23)27-22
    -26-8-5-20(28-22)17-4-7-2
    5-21(14-17)30-12-10-29(9-
    6-24)11-13-30/h2-5,7-8,14
    -15H,6,9-13,24H2,1H3,(H,2
    6,27,28);
    RHOOHUMOHVIXEF-UHFFFAOYSA-N    		 Clc1c(ccc(c1)Nc2nccc(n2)c3cc(ncc3)N4CCN(
    CCN)CC4)C; Cc1ccc(Nc2nccc(n2)c3ccnc(c3)N
    4CCN(CCN)CC4)cc1Cl; Cc1ccc(cc1Cl)Nc2nccc
    (n2)c3ccnc(c3)N4CCN(CC4)CCN    		 4-{2-[4-(2-AMINOETHYL)PIPERAZIN-1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-4-METHYLPHENYL)PYRIMIDIN-2-AMINE
    41591 WAK 3 C21 H22 N4 O S InChI=1S/C21H22N4OS/c26-1
    9-17(6-12-1-2-16-18(7-12)
    27-11-22-16)23-20(24-19)2
    5-21-8-13-3-14(9-21)5-15(
    4-13)10-21/h1-2,6-7,11,13
    -15H,3-5,8-10H2,(H2,23,24
    ,25,26)/b17-6-/t13-,14+,1
    5-,21-;
    HEVBCYZPXGZFGS-KDBINBPISA-N    		 O=C\1NC(=NC\1=C\c2ccc3ncsc3c2)NC45CC6CC(
    CC(C6)C4)C5; O=C1NC(=NC1=Cc2ccc3ncsc3c2)
    NC45CC6CC(CC(C6)C4)C5; c1cc2c(cc1C=C3C(=
    O)NC(=N3)NC45CC6CC(C4)CC(C6)C5)scn2; c1c
    c2c(cc1/C=C\3/C(=O)NC(=N3)NC45CC6CC(C4)C
    C(C6)C5)scn2    		 (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one
    41592 WAL 1 C19 H22 N8 InChI=1S/C19H22N8/c1-4-13
    (2)11-17-24-25-18-12-14(7
    -10-27(17)18)15-5-8-20-19
    (22-15)23-16-6-9-21-26(16
    )3/h5-10,12-13H,4,11H2,1-
    3H3,(H,20,22,23)/t13-/m0/
    s1;
    ZKROPNQERHXKAI-ZDUSSCGKSA-N    		 CCC(C)Cc1nnc2n1ccc(c2)c3ccnc(n3)Nc4ccnn4
    C; CC[C@H](C)Cc1nnc2cc(ccn12)c3ccnc(Nc4c
    cnn4C)n3; CC[C@H](C)Cc1nnc2n1ccc(c2)c3cc
    nc(n3)Nc4ccnn4C; CC[CH](C)Cc1nnc2cc(ccn1
    2)c3ccnc(Nc4ccnn4C)n3; Cn1nccc1Nc1nccc(n
    1)c1cc2nnc(CC(C)CC)n2cc1    		 (4M)-4-{(4R)-3-[(2S)-2-methylbutyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
    41593 WAM
    ZINC000004900198    		 0 C20 H19 N2 O3 InChI=1S/C20H18N2O3/c1-22
    -14(9-7-13-8-10-18(23)19(
    11-13)25-2)12-16(20(21)24
    )15-5-3-4-6-17(15)22/h3-1
    2H,1-2H3,(H2,21,24)/p+1;
    VIXQOJJAMXIXBH-UHFFFAOYSA-O    		 C[n+]1c2ccccc2c(cc1/C=C/c3ccc(c(c3)OC)O)
    C(=O)N; COc1cc(ccc1O)C=Cc2cc(C(N)=O)c3cc
    ccc3[n+]2C; COc1cc(ccc1O)\C=C\c2cc(C(N)=
    O)c3ccccc3[n+]2C; C[n+]1c2ccccc2c(cc1C=C
    c3ccc(c(c3)OC)O)C(=O)N; C[n+]1c(cc(c2c1c
    ccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O    		 2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide
    41594 WAN
    CHEMBL1236703
    DB08729    		 1 C15 H19 N5 O4 S2 InChI=1S/C15H19N5O4S2/c1-
    4-6-9-11-12(20(3)19-9)14(
    21)18-13(17-11)8-7-10(26(
    16,22)23)25-15(8)24-5-2/h
    7H,4-6H2,1-3H3,(H2,16,22,
    23)(H,17,18,21);
    FENWRHVHBZQJGW-UHFFFAOYSA-N    		 O=S(=O)(N)c3sc(OCC)c(C1=Nc2c(C(=O)N1)n(n
    c2CCC)C)c3; CCCc1c2c(n(n1)C)C(=O)NC(=N2)
    c3cc(sc3OCC)S(=O)(=O)N; CCCc1nn(C)c2C(=O
    )NC(=Nc12)c3cc(sc3OCC)[S](N)(=O)=O    		 5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide
    41595 WAO
    ZINC000195576655    		 1 C10 H9 Cl F N3 O InChI=1S/C10H9ClFN3O/c1-1
    4-6-13-15(10(14)16)5-7-2-
    3-9(12)8(11)4-7/h2-4,6H,5
    H2,1H3;
    XYJULHJUPZIRQX-UHFFFAOYSA-N    		 CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O; Fc1ccc(cc
    1Cl)CN1N=CN(C)C1=O; CN1C=NN(C1=O)Cc2ccc(
    c(c2)Cl)F    		 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    41596 WAP 2 C18 H15 N9 InChI=1S/C18H15N9/c19-8-1
    2-9-22-27-17(24-13-4-5-13
    )7-16(25-18(12)27)23-14-2
    -1-3-15(6-14)26-10-20-21-
    11-26/h1-3,6-7,9-11,13,24
    H,4-5H2,(H,23,25);
    ZWDZBVVAOMPNNO-UHFFFAOYSA-N    		 c1cc(cc(c1)n2cnnc2)Nc3cc(n4c(n3)c(cn4)C#
    N)NC5CC5; N#Cc1cnn2c(NC3CC3)cc(Nc4cccc(c
    4)n5cnnc5)nc12    		 7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    41597 WAQ
    ZINC000584905729    		 4 C17 H24 N5 O10 P InChI=1S/C17H24N5O10P/c18
    -15-12-16(20-7-19-15)22(8
    -21-12)17-14(27)13(26)9(3
    1-17)6-30-33(28,29)32-11(
    25)5-3-1-2-4-10(23)24/h7-
    9,13-14,17,26-27H,1-6H2,(
    H,23,24)(H,28,29)(H2,18,1
    9,20)/t9-,13-,14-,17-/m1/
    s1;
    CPQFOEZUJPOPAM-KRQFVHPKSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)OC(=O)CCCCCC(O)=O)[C@@H](O)[C@H]3O; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(
    =O)CCCCCC(=O)O)O)O)N; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO[P](O)(=O)OC(=O)CCCCCC(O)=O)[
    CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C
    @@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CCC
    CCC(=O)O)O)O)N    		 PIMELOYL-AMP
    41598 WAR 6 C45 H91 N O4 InChI=1S/C45H91NO4/c1-3-5
    -7-9-11-13-15-17-18-19-20
    -21-22-23-24-25-26-27-28-
    30-32-34-36-38-40-44(49)4
    6-42(41-47)45(50)43(48)39
    -37-35-33-31-29-16-14-12-
    10-8-6-4-2/h42-43,45,47-4
    8,50H,3-41H2,1-2H3,(H,46,
    49)/t42-,43+,45-/m0/s1;
    GQBDWMHDFCUVJD-LKFPOFNCSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C
    O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O; CCCC
    CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCC
    CCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCC
    CCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCC
    CCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCCC(=
    O)N[CH](CO)[CH](O)[CH](O)CCCCCCCCCCCCCC    		 ~{N}-[(2~{S},3~{S},4~{R})-1,3,4-tris(oxidanyl)octadecan-2-yl]heptacosanamide
    41599 WAS 6 C18 H31 N7 O9 InChI=1S/C18H31N7O9/c19-2
    4-23-10-1-2-11(13(7-10)25
    (32)33)21-5-6-34-17(30)22
    -4-3-20-12-8-18(31,9-26)1
    6(29)15(28)14(12)27/h1-2,
    7,12,14-16,20-21,23-24,26
    -29,31H,3-6,8-9,19H2,(H,2
    2,30)/t12-,14-,15+,16-,18
    -/m0/s1;
    RDKDXFWNGAUKLV-IJCAJFLPSA-N    		 c1cc(c(cc1NNN)[N+](=O)[O-])NCCOC(=O)NCCN
    C2CC(C(C(C2O)O)O)(CO)O; N(CCNC(=O)OCCNc1
    ccc(cc1[N+](=O)[O-])NNN)C2C(C(C(C(CO)(C2
    )O)O)O)O; NNNc1ccc(NCCOC(=O)NCCN[C@H]2C[
    C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)c(c1)
    [N+]([O-])=O; c1cc(c(cc1NNN)[N+](=O)[O-]
    )NCCOC(=O)NCCN[C@H]2C[C@@]([C@H]([C@@H](
    [C@H]2O)O)O)(CO)O; NNNc1ccc(NCCOC(=O)NCC
    N[CH]2C[C](O)(CO)[CH](O)[CH](O)[CH]2O)c(
    c1)[N+]([O-])=O    		 2-{[2-nitro-4-(triazan-1-yl)phenyl]amino}ethyl (2-{[(1S,2S,3R,4S,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)cyclohexyl]amino}ethyl)carbamate
    41600 WAU 2 C17 H14 N10 InChI=1S/C17H14N10/c18-7-
    11-8-22-27-16(24-12-1-2-1
    2)6-14(25-17(11)27)23-13-
    3-4-19-15(5-13)26-9-20-21
    -10-26/h3-6,8-10,12,24H,1
    -2H2,(H,19,23,25);
    ZJVFPYPVBVBLGY-UHFFFAOYSA-N    		 c1cnc(cc1Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4)n
    5cnnc5; N#Cc1cnn2c(NC3CC3)cc(Nc4ccnc(c4)
    n5cnnc5)nc12    		 7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    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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