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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
    11201 935 2 C21 H25 F3 N4 O InChI=1S/C21H25F3N4O/c1-2
    7-9-11-28(12-10-27)8-3-13
    -29-20-7-6-16(14-18(20)21
    (22,23)24)19-5-2-4-17(15-
    25)26-19/h2,4-7,14-15,25H
    ,3,8-13H2,1H3/b25-15+;
    BNDJQLLXZUKTHM-MFKUBSTISA-N    		 FC(F)(F)c3cc(c1nc(C=[N@H])ccc1)ccc3OCCCN
    2CCN(CC2)C; CN1CCN(CC1)CCCOc2ccc(cc2C(F)
    (F)F)c3cccc(n3)C=N; [H]/N=C/c1cccc(n1)c2
    ccc(c(c2)C(F)(F)F)OCCCN3CCN(CC3)C; CN1CC
    N(CCCOc2ccc(cc2C(F)(F)F)c3cccc(C=N)n3)CC
    1    		 (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine
    11202 936
    CHEMBL357217
    DB02400
    ZINC000000587989    		 8 C18 H16 N2 O6 InChI=1S/C18H16N2O6/c1-10
    -13(9-26-12-6-4-11(5-7-12
    )20(23)24)16-17(19(10)2)1
    4(21)8-15(25-3)18(16)22/h
    4-8H,9H2,1-3H3;
    IBLWSLZYYZHSRG-UHFFFAOYSA-N    		 Cc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COc3ccc(cc
    3)[N+](=O)[O-]; COC1=CC(=O)c2n(C)c(C)c(C
    Oc3ccc(cc3)[N+]([O-])=O)c2C1=O; [O-][N+]
    (=O)c3ccc(OCc2c1c(C(=O)C=C(OC)C1=O)n(c2C
    )C)cc3    		 5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE-4,7-DIONE
    11203 937
    CHEMBL1738758
    DB15110
    ZINC000043196885    		 1 C24 H27 F3 N8 O3 InChI=1S/C24H27F3N8O3/c1-
    33-6-8-34(9-7-33)15-3-5-1
    8(38-24(25,26)27)17(12-15
    )30-23-29-13-14-2-4-16-20
    (22(28)37)32-35(10-11-36)
    21(16)19(14)31-23/h3,5,12
    -13,36H,2,4,6-11H2,1H3,(H
    2,28,37)(H,29,30,31);
    QHLVBNKYJGBCQJ-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(c(c2)Nc3ncc4c(n3)-c5c(c
    (nn5CCO)C(=O)N)CC4)OC(F)(F)F; CN1CCN(CC1
    )c2ccc(OC(F)(F)F)c(Nc3ncc4CCc5c(nn(CCO)c
    5c4n3)C(N)=O)c2    		 1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO]-4,5-DIHYDROPYRIMIDO[5,4-G]INDAZOLE-3-CARBOXAMIDE
    11204 938
    ZINC000037594042    		 2 C4 H4 Cl N3 InChI=1S/C4H4ClN3/c5-4-3(
    6)1-7-2-8-4/h1-2H,6H2;
    LHGMCUVJFRBVBH-UHFFFAOYSA-N    		 c1c(c(ncn1)Cl)N; Nc1cncnc1Cl 4-chloranylpyrimidin-5-amine
    11205 939
    CHEMBL1933576
    ZINC000073219127    		 1 C22 H24 F3 N7 O2 InChI=1S/C22H24F3N7O2/c1-
    30-7-9-32(10-8-30)15-3-4-
    19(34-22(23,24)25)17(12-1
    5)29-21-27-6-5-16(28-21)1
    8-11-14(20(26)33)13-31(18
    )2/h3-6,11-13H,7-10H2,1-2
    H3,(H2,26,33)(H,27,28,29);
    HGBZKLOZYQAERY-UHFFFAOYSA-N    		 Cn1cc(cc1c2ccnc(n2)Nc3cc(ccc3OC(F)(F)F)N
    4CCN(CC4)C)C(=O)N; O=C(N)c1cc(n(c1)C)c2n
    c(ncc2)Nc4cc(N3CCN(C)CC3)ccc4OC(F)(F)F;
    CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3nccc(n3)
    c4cc(cn4C)C(N)=O)c2    		 1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1H-PYRROLE-3-CARBOXAMIDE
    11206 93A
    CHEMBL484861
    ZINC000014979160    		 6 C9 H13 N4 O10 P S InChI=1S/C9H13N4O10PS/c14
    -5-3(1-22-24(17,18)19)23-
    9(6(5)15)13-2-10-4-7(13)1
    1-25(20,21)12-8(4)16/h2-3
    ,5-6,9,11,14-15H,1H2,(H,1
    2,16)(H2,17,18,19)/t3-,5-
    ,6-,9-/m1/s1;
    JCAQMQLAHNGVPY-UUOKFMHZSA-N    		 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(
    O)=O)n2cnc3C(=O)N[S](=O)(=O)Nc23; O=P(O)
    (O)OCC3OC(n2cnc1C(=O)NS(=O)(=O)Nc12)C(O)
    C3O; c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](
    O3)COP(=O)(O)O)O)O)NS(=O)(=O)NC2=O; c1nc
    2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)NS(=O)(=
    O)NC2=O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O
    )(O)=O)n2cnc3C(=O)N[S](=O)(=O)Nc23    		 [3,4-DIHYDROXY-5R-(2,2,4-TRIOXO-1,2R,3S,4R-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-7-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
    11207 93B
    CHEMBL11938
    ZINC000006661066    		 1 C4 H8 N2 S InChI=1S/C4H8N2S/c7-4-5-2
    -1-3-6-4/h1-3H2,(H2,5,6,7
    );
    NVHNGVXBCWYLFA-UHFFFAOYSA-N    		 C1CNC(=S)NC1; S=C1NCCCN1 1,3-diazinane-2-thione
    11208 93C
    CHEMBL4238290    		 4 C20 H17 N5 O2 InChI=1S/C20H17N5O2/c26-1
    8-5-3-11-25(18)16-8-6-15(
    7-9-16)24-20(27)14-12-22-
    19(23-13-14)17-4-1-2-10-2
    1-17/h1-2,4,6-10,12-13H,3
    ,5,11H2,(H,24,27);
    MYYXEGDPWAHVAZ-UHFFFAOYSA-N    		 c1ccnc(c1)c4ncc(C(=O)Nc3ccc(N2C(=O)CCC2)
    cc3)cn4; O=C1CCCN1c2ccc(NC(=O)c3cnc(nc3)
    c4ccccn4)cc2; c1ccnc(c1)c2ncc(cn2)C(=O)N
    c3ccc(cc3)N4CCCC4=O    		 N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
    11209 93D 0 C9 H15 N4 O6 P InChI=1S/C9H15N4O6P/c10-8
    -4(2-12-9(11)13-8)6-1-5(1
    4)7(19-6)3-18-20(15,16)17
    /h2,5-7,14H,1,3H2,(H2,15,
    16,17)(H4,10,11,12,13)/t5
    -,6+,7+/m0/s1;
    MXGZIYVRSFKADT-RRKCRQDMSA-N    		 Nc1ncc([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)c(N)n1; P(OCC1C(O)CC(O1)c2cnc(nc2N)N)(
    O)(=O)O; c1c(c(nc(n1)N)N)C2CC(C(O2)COP(=
    O)(O)O)O; c1c(c(nc(n1)N)N)[C@H]2C[C@@H](
    [C@H](O2)COP(=O)(O)O)O; Nc1ncc([C@H]2C[C
    @H](O)[C@@H](CO[P](O)(O)=O)O2)c(N)n1    		 (1R)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-5-O-phosphono-D-erythro-pentitol
    11210 93E
    ZINC000019737460    		 2 C5 H5 Cl N2 InChI=1S/C5H5ClN2/c6-4-2-
    1-3-8-5(4)7/h1-3H,(H2,7,8
    );
    RZJPBQGRCNJYBU-UHFFFAOYSA-N    		 Nc1ncccc1Cl; c1cc(c(nc1)N)Cl 3-chloranylpyridin-2-amine
    11211 93F 1 C24 H31 N3 O InChI=1S/C24H31N3O/c1-25-
    15-16-27-21-12-14-26(13-6
    -8-18-7-3-4-11-23(18)28-2
    )17-20(21)19-9-5-10-22(25
    )24(19)27/h3-5,7,9-11,20-
    21H,6,8,12-17H2,1-2H3/t20
    -,21-/m0/s1;
    WFYFRJAKNJVZMP-SFTDATJTSA-N    		 COc1ccccc1CCCN2CC[CH]3[CH](C2)c4cccc5N(C
    )CCN3c45; CN1CCN2c3c1cccc3C4C2CCN(C4)CCC
    c5ccccc5OC; COc1ccccc1CCCN2CC[C@H]3[C@@H
    ](C2)c4cccc5N(C)CCN3c45; CN1CCN2c3c1cccc
    3[C@H]4[C@@H]2CCN(C4)CCCc5ccccc5OC    		 (10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene
    11212 93G
    ZINC000095921274    		 1 C15 H15 N6 O4 InChI=1S/C15H14N6O4/c1-20
    -6-21(13-11(20)14(25)19-1
    5(17)18-13)5-10(23)7-2-3-
    9(22)8(4-7)12(16)24/h2-4,
    6H,5H2,1H3,(H5-,16,17,18,
    19,22,23,24,25)/p+1;
    RSZNPUKMOKHZOH-UHFFFAOYSA-O    		 Cn1c[n+](c2c1C(=O)NC(=N2)N)CC(=O)c3ccc(c
    (c3)C(=O)N)O; O=C(N)c1c(O)ccc(c1)C(=O)C[
    n+]3c2N=C(NC(=O)c2n(c3)C)N; Cn1c[n+](CC(
    =O)c2ccc(O)c(c2)C(N)=O)c3N=C(N)NC(=O)c13    		 9-N-(3-CARBOXY-4-HYDROXYPHENYL)KETOMETHYL-7-N-METHYLGUANINE
    11213 93H 3 C17 H21 N O3 InChI=1S/C17H21NO3/c1-21-
    15-5-2-13(3-6-15)8-10-18-
    11-9-14-4-7-16(19)17(20)1
    2-14/h2-7,12,18-20H,8-11H
    2,1H3;
    YUWZXUMQIZRXEN-UHFFFAOYSA-N    		 COc1ccc(CCNCCc2ccc(O)c(O)c2)cc1; COc1ccc
    (cc1)CCNCCc2ccc(c(c2)O)O    		 4-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]benzene-1,2-diol
    11214 93I
    CHEMBL1957875
    ZINC000019862652    		 1 C21 H24 N4 O2 InChI=1S/C21H24N4O2/c1-15
    -12-18(16(2)22-17-6-4-3-5
    -7-17)21-23-19(13-20(26)2
    5(21)14-15)24-8-10-27-11-
    9-24/h3-7,12-14,16,22H,8-
    11H2,1-2H3/t16-/m1/s1;
    CPRAGQJXBLMUEL-MRXNPFEDSA-N    		 CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)Nc3ccccc3)
    N4CCOCC4; CC(Nc1ccccc1)C1=CC(C)=CN2C1=NC
    (=CC2=O)N1CCOCC1; C[C@@H](Nc1ccccc1)C2=C
    C(=CN3C(=O)C=C(N=C23)N4CCOCC4)C; C[CH](N
    c1ccccc1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOC
    C4)C; CC1=CN2C(=O)C=C(N=C2C(=C1)[C@@H](C
    )Nc3ccccc3)N4CCOCC4    		 7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]-3~{H}-pyrido[1,2-a]pyrimidin-4-one
    11215 93J
    CHEMBL607707
    DB05524
    ZINC000000602803    		 3 C24 H23 Cl F N5 O2 InChI=1S/C24H23ClFN5O2/c1
    -4-33-22-12-20-17(11-21(2
    2)30-23(32)6-5-9-31(2)3)2
    4(15(13-27)14-28-20)29-16
    -7-8-19(26)18(25)10-16/h5
    -8,10-12,14H,4,9H2,1-3H3,
    (H,28,29)(H,30,32)/b6-5+;
    WVUNYSQLFKLYNI-AATRIKPKSA-N    		 CCOc1cc2c(cc1NC(=O)/C=C/CN(C)C)c(c(cn2)C
    #N)Nc3ccc(c(c3)Cl)F; c21c(cc(OCC)c(NC([C
    @H]=CCN(C)C)=O)c1)ncc(c2Nc3cc(c(cc3)F)Cl
    )C#N; CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3
    )c2cc1NC(=O)C=CCN(C)C; CCOc1cc2c(cc1NC(=
    O)C=CCN(C)C)c(c(cn2)C#N)Nc3ccc(c(c3)Cl)F
    ; CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c
    c1NC(=O)/C=C/CN(C)C    		 (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide
    11216 93K
    ZINC000021987657    		 1 C7 H9 N3 O InChI=1S/C7H9N3O/c8-5-2-1
    -4(7(10)11)3-6(5)9/h1-3H,
    8-9H2,(H2,10,11);
    RGJXMMUQTCONEI-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)N)N)N; NC(=O)c1ccc(N)c(N)
    c1    		 3,4-bis(azanyl)benzamide
    11217 93L
    CHEMBL5077167    		 1 C24 H28 N8 O2 InChI=1S/C24H28N8O2/c1-14
    -27-28-22-18(26-16-7-9-30
    (2)10-8-16)12-19(29-32(14
    )22)24(34)31-20-11-15-5-3
    -4-6-17(15)21(31)13-25-23
    (20)33/h3-6,12,16,20-21,2
    6H,7-11,13H2,1-2H3,(H,25,
    33)/t20-,21-/m0/s1;
    JFALEKLXZVKEKY-SFTDATJTSA-N    		 Cc1nnc2n1nc(cc2NC3CCN(CC3)C)C(=O)N4[C@H]
    5Cc6ccccc6[C@@H]4CNC5=O; CN1CCC(CC1)Nc2c
    c(nn3c(C)nnc23)C(=O)N4[C@H]5CNC(=O)[C@@H
    ]4Cc6ccccc56; CN1CCC(CC1)Nc2cc(nn3c(C)nn
    c23)C(=O)N4[CH]5CNC(=O)[CH]4Cc6ccccc56;
    Cc1nnc2n1nc(cc2NC3CCN(CC3)C)C(=O)N4C5Cc6
    ccccc6C4CNC5=O    		 (1R,9S)-13-[[3-methyl-8-[(1-methylpiperidin-4-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
    11218 93M 1 C39 H59 N10 O21 P3 S InChI=1S/C39H59N10O21P3S/
    c1-39(2,20-67-73(64,65)70
    -72(62,63)66-18-25-32(69-
    71(59,60)61)31(54)37(68-2
    5)49-22-47-30-34(40)45-21
    -46-35(30)49)33(55)36(56)
    43-13-11-26(50)42-14-15-7
    4-19-29(53)41-12-7-6-10-2
    4(38(57)58)48-28(52)17-44
    -27(51)16-23-8-4-3-5-9-23
    /h3-5,8-9,21-22,24-25,31-
    33,37,54-55H,6-7,10-20H2,
    1-2H3,(H,41,53)(H,42,50)(
    H,43,56)(H,44,51)(H,48,52
    )(H,57,58)(H,62,63)(H,64,
    65)(H2,40,45,46)(H2,59,60
    ,61)/t24-,25+,31+,32+,33-
    ,37+/m0/s1;
    UWVFJLUZBIMSSQ-RYFVFCQRSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCC[
    CH](NC(=O)CNC(=O)Cc4ccccc4)C(O)=O; CC(C)
    (COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[
    C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCCC[C@@H](
    C(=O)O)NC(=O)CNC(=O)Cc4ccccc4)O; O=C(NCC
    (NC(CCCCNC(=O)CSCCNC(CCNC(=O)C(O)C(COP(O
    P(OCC3C(OP(O)(O)=O)C(C(n1cnc2c(N)ncnc12)
    O3)O)(O)=O)(O)=O)(C)C)=O)C(=O)O)=O)Cc4cc
    ccc4; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)N
    CCC(=O)NCCSCC(=O)NCCCCC(C(=O)O)NC(=O)CNC
    (=O)Cc4ccccc4)O; CC(C)(CO[P](O)(=O)O[P](
    O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P]
    (O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)
    NCCC(=O)NCCSCC(=O)NCCCC[C@H](NC(=O)CNC(=
    O)Cc4ccccc4)C(O)=O    		 (3R,5S,9R,26S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,20-trioxo-26-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name)
    11219 93N
    CHEMBL1209147
    ZINC000058602953    		 1 C21 H23 F3 N4 O InChI=1S/C21H23F3N4O/c1-2
    7-9-11-28(12-10-27)8-3-13
    -29-20-7-6-16(14-18(20)21
    (22,23)24)19-5-2-4-17(15-
    25)26-19/h2,4-7,14H,3,8-1
    3H2,1H3;
    CWICZCHZPOSFKO-UHFFFAOYSA-N    		 CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(
    n3)C#N; CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3c
    ccc(n3)C#N)CC1; N#Cc1nc(ccc1)c3ccc(OCCCN
    2CCN(CC2)C)c(c3)C(F)(F)F    		 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile
    11220 93O 1 C27 H26 N2 O7 InChI=1S/C27H26N2O7/c1-18
    -23(26(30)35-14-8-11-20-9
    -5-4-6-10-20)25(21-12-7-1
    3-22(17-21)29(32)33)24(19
    (2)28-18)27(31)36-16-15-3
    4-3/h4-13,17H,14-16H2,1-3
    H3/b11-8+;
    HUTPFIMQINDZDT-DHZHZOJOSA-N    		 Cc1c(c(c(c(n1)C)C(=O)OCC=Cc2ccccc2)c3ccc
    c(c3)[N+](=O)[O-])C(=O)OCCOC; Cc1c(c(c(c
    (n1)C)C(=O)OC/C=C/c2ccccc2)c3cccc(c3)[N+
    ](=O)[O-])C(=O)OCCOC; COCCOC(=O)c1c(C)nc
    (C)c(C(=O)OCC=Cc2ccccc2)c1c3cccc(c3)[N+]
    ([O-])=O; c1(nc(c(c(c1C(=O)OCCOC)c2cc(cc
    c2)[N+]([O-])=O)C(=O)OC[C@H]=Cc3ccccc3)C
    )C; COCCOC(=O)c1c(C)nc(C)c(C(=O)OC/C=C/c
    2ccccc2)c1c3cccc(c3)[N+]([O-])=O    		 2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
    11221 93P 1 C37 H56 N9 O20 P3 S InChI=1S/C37H56N9O20P3S/c
    1-37(2,19-63-69(60,61)66-
    68(58,59)62-18-24-30(65-6
    7(55,56)57)29(50)35(64-24
    )46-21-44-28-32(38)42-20-
    43-33(28)46)31(51)34(52)4
    0-12-11-25(47)39-13-15-70
    -14-7-6-10-23(36(53)54)45
    -27(49)17-41-26(48)16-22-
    8-4-3-5-9-22/h3-5,8-9,20-
    21,23-24,29-31,35,50-51H,
    6-7,10-19H2,1-2H3,(H,39,4
    7)(H,40,52)(H,41,48)(H,45
    ,49)(H,53,54)(H,58,59)(H,
    60,61)(H2,38,42,43)(H2,55
    ,56,57)/t23-,24+,29+,30+,
    31-,35+/m0/s1;
    OMXLQYGFXWCBIK-IRRLZKHESA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSCCCCC(C(=O)O)NC(=O)CNC(=O)Cc4ccccc4
    )O; c1cccc(c1)CC(=O)NCC(NC(CCCCSCCNC(=O)
    CCNC(C(O)C(C)(C)COP(O)(OP(O)(=O)OCC4C(C(
    C(n3c2ncnc(c2nc3)N)O4)O)OP(O)(O)=O)=O)=O
    )C(=O)O)=O; CC(C)(COP(=O)(O)OP(=O)(O)OC[
    C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc
    3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC
    CCC[C@@H](C(=O)O)NC(=O)CNC(=O)Cc4ccccc4)
    O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCCCC[CH](
    NC(=O)CNC(=O)Cc4ccccc4)C(O)=O; CC(C)(CO[
    P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)
    [C@@H](O)C(=O)NCCC(=O)NCCSCCCC[C@H](NC(=
    O)CNC(=O)Cc4ccccc4)C(O)=O    		 (3R,5S,9R,23S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name)
    11222 93Q
    CHEMBL291544
    ZINC000000402702    		 1 C6 H8 N2 InChI=1S/C6H8N2/c1-5-3-2-
    4-8-6(5)7/h2-4H,1H3,(H2,7
    ,8);
    RGDQRXPEZUNWHX-UHFFFAOYSA-N    		 Cc1cccnc1N 3-methylpyridin-2-amine
    11223 93R
    ZINC000001849578    		 1 C18 H17 Cl2 N O4 InChI=1S/C18H17Cl2NO4/c1-
    5-25-18(23)14-10(3)21-9(2
    )13(17(22)24-4)15(14)11-7
    -6-8-12(19)16(11)20/h6-8H
    ,5H2,1-4H3;
    REQRUBNOOIAHMG-UHFFFAOYSA-N    		 CCOC(=O)c1c(nc(c(c1c2cccc(c2Cl)Cl)C(=O)O
    C)C)C; O=C(c1c(nc(c(C(=O)OC)c1c2cccc(c2C
    l)Cl)C)C)OCC; CCOC(=O)c1c(C)nc(C)c(C(=O)
    OC)c1c2cccc(Cl)c2Cl    		 ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
    11224 93S
    CHEMBL458276
    ZINC000044360522    		 4 C20 H24 Cl2 N4 O7 S2 InChI=1S/C20H24Cl2N4O7S2/
    c21-15-5-1-7-17(13-15)34(
    29,30)25-19(27)23-9-3-11-
    33-12-4-10-24-20(28)26-35
    (31,32)18-8-2-6-16(22)14-
    18/h1-2,5-8,13-14H,3-4,9-
    12H2,(H2,23,25,27)(H2,24,
    26,28);
    WVICCPHCXNAJAS-UHFFFAOYSA-N    		 C(=O)(NS(c1cc(Cl)ccc1)(=O)=O)NCCCOCCCNC(
    =O)NS(c2cc(Cl)ccc2)(=O)=O; Clc1cccc(c1)[
    S](=O)(=O)NC(=O)NCCCOCCCNC(=O)N[S](=O)(=
    O)c2cccc(Cl)c2; c1cc(cc(c1)Cl)S(=O)(=O)N
    C(=O)NCCCOCCCNC(=O)NS(=O)(=O)c2cccc(c2)C
    l    		 N,N'-{oxybis[(propane-3,1-diyl)carbamoyl]}bis(3-chlorobenzene-1-sulfonamide)
    11225 93T 1 C17 H16 Br N3 O2 InChI=1S/C17H16BrN3O2/c1-
    10-14(7-8-17(22)23)11(2)2
    1-16(19-10)9-15(20-21)12-
    3-5-13(18)6-4-12/h3-6,9H,
    7-8H2,1-2H3,(H,22,23);
    SJELVUFWTXHLTJ-UHFFFAOYSA-N    		 Cc1nc2cc(nn2c(C)c1CCC(O)=O)c3ccc(Br)cc3;
    Cc1c(c(n2c(n1)cc(n2)c3ccc(cc3)Br)C)CCC(
    =O)O    		 3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
    11226 93U
    ZINC000022055545    		 2 C26 H27 N3 O6 InChI=1S/C26H27N3O6/c1-17
    -22(25(30)34-4)24(20-11-8
    -12-21(15-20)29(32)33)23(
    18(2)27-17)26(31)35-14-13
    -28(3)16-19-9-6-5-7-10-19
    /h5-12,15H,13-14,16H2,1-4
    H3;
    GROZWIBBDLLXKU-UHFFFAOYSA-N    		 c2(C)c(C(=O)OC)c(c1cc(ccc1)[N+](=O)[O-])
    c(c(n2)C)C(OCCN(C)Cc3ccccc3)=O; COC(=O)c
    1c(C)nc(C)c(C(=O)OCCN(C)Cc2ccccc2)c1c3cc
    cc(c3)[N+]([O-])=O; Cc1c(c(c(c(n1)C)C(=O
    )OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-]
    )C(=O)OC    		 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
    11227 93V
    CHEMBL1333292
    ZINC000002939574    		 4 C13 H10 O6 InChI=1S/C13H10O6/c1-18-8
    -4-2-7(3-5-8)11-10(13(16)
    17)9(6-19-11)12(14)15/h2-
    6H,1H3,(H,14,15)(H,16,17);
    QPGWVRKHYHUXOV-UHFFFAOYSA-N    		 COc1ccc(cc1)c2occ(C(O)=O)c2C(O)=O; C(O)(
    c2c(c1ccc(cc1)OC)occ2C(=O)O)=O; COc1ccc(
    cc1)c2c(c(co2)C(=O)O)C(=O)O    		 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid
    11228 93W
    CHEMBL2419267
    ZINC000096910828    		 3 C21 H16 Cl N3 O4 InChI=1S/C21H16ClN3O4/c22
    -19-14-7-2-1-6-13(14)18(2
    6)17(25-19)20(27)24-16(21
    (28)29)9-11-10-23-15-8-4-
    3-5-12(11)15/h1-8,10,16,2
    3,26H,9H2,(H,24,27)(H,28,
    29)/t16-/m1/s1;
    PVDFWPDMZYPBMH-MRXNPFEDSA-N    		 OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c3n
    c(Cl)c4ccccc4c3O; c1ccc2c(c1)c(c(nc2Cl)C
    (=O)N[C@H](Cc3c[nH]c4c3cccc4)C(=O)O)O; c
    1ccc2c(c1)c(c(nc2Cl)C(=O)NC(Cc3c[nH]c4c3
    cccc4)C(=O)O)O; OC(=O)[CH](Cc1c[nH]c2ccc
    cc12)NC(=O)c3nc(Cl)c4ccccc4c3O    		 (2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid
    11229 93X
    CHEMBL4293724    		 4 C20 H23 N O7 InChI=1S/C20H23NO7/c1-25-
    15-6-5-11(7-14(15)23)18-1
    3(10-22)20(24)21(18)12-8-
    16(26-2)19(28-4)17(9-12)2
    7-3/h5-9,13,18,22-23H,10H
    2,1-4H3/t13-,18-/m0/s1;
    JJGIUCCUMYQUIO-UGSOOPFHSA-N    		 COc1ccc(cc1O)[CH]2[CH](CO)C(=O)N2c3cc(OC
    )c(OC)c(OC)c3; COc1ccc(cc1O)C2C(C(=O)N2c
    3cc(c(c(c3)OC)OC)OC)CO; COc1ccc(cc1O)[C@
    H]2[C@H](CO)C(=O)N2c3cc(OC)c(OC)c(OC)c3;
    COc1ccc(cc1O)[C@H]2[C@@H](C(=O)N2c3cc(c
    (c(c3)OC)OC)OC)CO    		 (3~{R},4~{R})-3-(hydroxymethyl)-4-(4-methoxy-3-oxidanyl-phenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
    11230 93Y
    CHEMBL456977
    ZINC000043194773    		 4 C20 H24 Cl2 N4 O6 S2 InChI=1S/C20H24Cl2N4O6S2/
    c21-15-7-5-9-17(13-15)33(
    29,30)25-19(27)23-11-3-1-
    2-4-12-24-20(28)26-34(31,
    32)18-10-6-8-16(22)14-18/
    h5-10,13-14H,1-4,11-12H2,
    (H2,23,25,27)(H2,24,26,28
    );
    QXFHDZXCDGQHJF-UHFFFAOYSA-N    		 Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCNC(=
    O)N[S](=O)(=O)c2cccc(Cl)c2; c1cc(cc(c1)C
    l)S(=O)(=O)NC(=O)NCCCCCCNC(=O)NS(=O)(=O)
    c2cccc(c2)Cl; C(=O)(NCCCCCCNC(=O)NS(c1cc
    cc(c1)Cl)(=O)=O)NS(c2cc(Cl)ccc2)(=O)=O    		 N,N'-(hexane-1,6-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)
    11231 93Z 3 C7 H14 O9 S InChI=1S/C7H14O9S/c8-1-2-
    3(9)4(10)5(11)6(12)7(2)16
    -17(13,14)15/h2-12H,1H2,(
    H,13,14,15)/t2-,3-,4+,5-,
    6+,7+/m1/s1;
    PDBNIRCVRHFXAD-XZAJRHLXSA-N    		 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]
    (O)[C@H]1O[S](O)(=O)=O; C(C1C(C(C(C(C1OS
    (=O)(=O)O)O)O)O)O)O; C([C@@H]1[C@H]([C@@
    H]([C@H](C([C@H]1OS(=O)(=O)O)O)O)O)O)O;
    OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1
    O[S](O)(=O)=O    		 [(1~{S},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
    11232 940 1 C31 H38 N2 O6 S InChI=1S/C31H38N2O6S/c1-1
    7-9-10-21(15-18(17)2)26-1
    9(3)25(22-11-12-24-23(16-
    22)32-13-14-38-24)27(20(4
    )28(26)33-40(8,36)37)29(3
    0(34)35)39-31(5,6)7/h9-12
    ,15-16,29,32-33H,13-14H2,
    1-8H3,(H,34,35)/t29-/m0/s
    1;
    FNYNJPVNHSXBIJ-LJAQVGFWSA-N    		 Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)C(
    C(=O)O)OC(C)(C)C)c3ccc4c(c3)NCCO4)C; Cc1
    ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)[C@@H
    ](C(=O)O)OC(C)(C)C)c3ccc4c(c3)NCCO4)C; C
    c1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([CH]
    (OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O; C
    c1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([C@H
    ](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O    		 (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    11233 941
    CHEMBL557758
    ZINC000015894685    		 1 C29 H36 N2 O12 InChI=1S/C29H36N2O12/c1-2
    9(2,3)43-28(39)31-19(16-1
    7-10-12-18(13-11-17)42-23
    (25(34)35)26(36)37)24(33)
    30-14-5-6-15-41-21-9-7-8-
    20(32)22(21)27(38)40-4/h7
    -13,19,23,32H,5-6,14-16H2
    ,1-4H3,(H,30,33)(H,31,39)
    (H,34,35)(H,36,37)/t19-/m
    0/s1;
    GFLFMVSYYFLPFQ-IBGZPJMESA-N    		 CC(C)(C)OC(=O)NC(Cc1ccc(cc1)OC(C(=O)O)C(
    =O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O; O=C(
    O)C(Oc1ccc(cc1)CC(NC(=O)OC(C)(C)C)C(=O)N
    CCCCOc2cccc(O)c2C(=O)OC)C(=O)O; COC(=O)c
    1c(O)cccc1OCCCCNC(=O)[CH](Cc2ccc(OC(C(O)
    =O)C(O)=O)cc2)NC(=O)OC(C)(C)C; COC(=O)c1
    c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OC(C(O)
    =O)C(O)=O)cc2)NC(=O)OC(C)(C)C; CC(C)(C)O
    C(=O)N[C@@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O
    )C(=O)NCCCCOc2cccc(c2C(=O)OC)O    		 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID;
    COMPOUND 15
    11234 942
    ZINC000007799558    		 4 C16 H20 N4 O3 InChI=1S/C16H20N4O3/c1-3-
    4-10-20-13(17)12(14(21)18
    -16(20)23)19(2)15(22)11-8
    -6-5-7-9-11/h5-9H,3-4,10,
    17H2,1-2H3,(H,18,21,23);
    DXPUKFZNLUENQV-UHFFFAOYSA-N    		 O=C(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)CCCC)
    C; CCCCN1C(=O)NC(=O)C(=C1N)N(C)C(=O)c2cc
    ccc2; CCCCN1C(=C(C(=O)NC1=O)N(C)C(=O)c2c
    cccc2)N    		 N-[6-azanyl-1-butyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-N-methyl-benzamide
    11235 943
    CHEMBL4521076    		 1 C18 H12 Cl2 N2 O2 InChI=1S/C18H12Cl2N2O2/c1
    9-14-9-12(11-5-7-21-8-6-1
    1)10-15(20)17(14)22-16-4-
    2-1-3-13(16)18(23)24/h1-1
    0,22H,(H,23,24);
    GSNZPZDSMBVGPU-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)Nc2c(cc(cc2Cl)c3ccncc3
    )Cl; OC(=O)c1ccccc1Nc2c(Cl)cc(cc2Cl)c3cc
    ncc3    		 2-[[2,6-bis(chloranyl)-4-pyridin-4-yl-phenyl]amino]benzoic acid
    11236 945 1 C7 H14 O9 S InChI=1S/C7H14O9S/c8-1-2-
    3(9)4(10)5(11)6(12)7(2)16
    -17(13,14)15/h2-12H,1H2,(
    H,13,14,15)/t2-,3-,4+,5-,
    6+,7-/m1/s1;
    PDBNIRCVRHFXAD-XQCVOTFFSA-N    		 C(C1C(C(C(C(C1OS(=O)(=O)O)O)O)O)O)O; OC[
    C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O
    )[C@@H]1O[S](O)(=O)=O; C([C@@H]1[C@H]([C
    @@H]([C@H](C([C@@H]1OS(=O)(=O)O)O)O)O)O)
    O; OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[C
    H]1O[S](O)(=O)=O    		 [(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
    11237 946 4 C19 H19 N O3 InChI=1S/C19H19NO3/c21-17
    -8-7-16(10-18(17)22)19(23
    )12-20-11-13-5-6-14-3-1-2
    -4-15(14)9-13/h1-10,19-23
    H,11-12H2/t19-/m0/s1;
    KSDGEFPHPRYPCZ-IBGZPJMESA-N    		 c1ccc2cc(ccc2c1)CNC[C@@H](c3ccc(c(c3)O)O
    )O; c1ccc2cc(ccc2c1)CNCC(c3ccc(c(c3)O)O)
    O; O[CH](CNCc1ccc2ccccc2c1)c3ccc(O)c(O)c
    3; O[C@@H](CNCc1ccc2ccccc2c1)c3ccc(O)c(O
    )c3    		 4-[(1~{R})-2-(naphthalen-2-ylmethylamino)-1-oxidanyl-ethyl]benzene-1,2-diol;
    (1-(3,4-dihydroxyphenyl)-2-((naphthalen-1-ylmethyl)amino)ethan-1-one
    11238 947
    CHEMBL595529
    ZINC000045350109    		 8 C18 H16 Br N3 O3 S2 InChI=1S/C18H16BrN3O3S2/c
    1-2-12-10-14(8-9-15(12)13
    -6-4-3-5-7-13)27(24,25)22
    -17(23)21-18-20-11-16(19)
    26-18/h3-11H,2H2,1H3,(H2,
    20,21,22,23);
    NUXUEZJTLCTLKE-UHFFFAOYSA-N    		 CCc1cc(ccc1c2ccccc2)S(=O)(=O)NC(=O)Nc3nc
    c(s3)Br; C(=O)(NS(c1cc(c(cc1)c2ccccc2)CC
    )(=O)=O)Nc3sc(Br)cn3; CCc1cc(ccc1c2ccccc
    2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-ethyl[1,1'-biphenyl]-4-sulfonamide
    11239 948 1 C7 H13 N O4 InChI=1S/C7H13NO4/c9-1-2-
    3-4(8-3)6(11)7(12)5(2)10/
    h2-12H,1H2/t2-,3+,4+,5+,6
    -,7-/m0/s1;
    GPIFFOGPRPKRHS-DRYVTRLFSA-N    		 C(C1C2C(N2)C(C(C1O)O)O)O; OC[C@@H]1[C@@H
    ](O)[C@H](O)[C@@H](O)[C@@H]2N[C@H]12; C(
    [C@H]1[C@@H]2[C@@H](N2)[C@@H]([C@H]([C@@
    H]1O)O)O)O; OC[CH]1[CH](O)[CH](O)[CH](O)
    [CH]2N[CH]12    		 (1~{R},2~{S},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
    11240 949
    CHEMBL166863
    DB12399
    ZINC000000589683    		 7 C18 H16 F N O4 S InChI=1S/C18H16FNO4S/c1-1
    8(2)17(21)15(12-4-3-5-13(
    19)10-12)16(24-18)11-6-8-
    14(9-7-11)25(20,22)23/h3-
    10H,1-2H3,(H2,20,22,23);
    IJWPAFMIFNSIGD-UHFFFAOYSA-N    		 CC1(C(=O)C(=C(O1)c2ccc(cc2)S(=O)(=O)N)c3
    cccc(c3)F)C; CC1(C)OC(=C(C1=O)c2cccc(F)c
    2)c3ccc(cc3)[S](N)(=O)=O    		 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide;
    Polmacoxib
    11241 94A
    ZINC000263620302    		 1 C19 H26 N4 O4 InChI=1S/C19H26N4O4/c1-12
    (2)20-18(24)27-15-9-10-19
    (3,25)17-16(15)21-22-23(1
    7)11-13-5-7-14(26-4)8-6-1
    3/h5-8,12,15,25H,9-11H2,1
    -4H3,(H,20,24)/t15-,19+/m
    1/s1;
    CDAJJINZTVFCPA-BEFAXECRSA-N    		 CC(C)NC(=O)OC1CCC(c2c1nnn2Cc3ccc(cc3)OC)
    (C)O; CC(C)NC(=O)O[C@@H]1CC[C@](c2c1nnn2
    Cc3ccc(cc3)OC)(C)O; COc1ccc(Cn2nnc3[CH](
    CC[C](C)(O)c23)OC(=O)NC(C)C)cc1; COc1ccc
    (Cn2nnc3[C@@H](CC[C@](C)(O)c23)OC(=O)NC(
    C)C)cc1; O=C(NC(C)C)OC1CCC(c2c1nnn2Cc3cc
    c(OC)cc3)(C)O    		 (4R,7S)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
    11242 94B 1 C7 H13 N O4 InChI=1S/C7H13NO4/c9-1-2-
    3-4(8-3)6(11)7(12)5(2)10/
    h2-12H,1H2/t2-,3-,4-,5+,6
    -,7-/m0/s1;
    GPIFFOGPRPKRHS-GESKJZQWSA-N    		 C(C1C2C(N2)C(C(C1O)O)O)O; OC[CH]1[CH](O)
    [CH](O)[CH](O)[CH]2N[CH]12; C([C@H]1[C@H
    ]2[C@H](N2)[C@@H]([C@H]([C@@H]1O)O)O)O;
    OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]
    2N[C@@H]12    		 (1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
    11243 94C 1 C21 H19 Cl F2 N4 O InChI=1S/C21H19ClF2N4O/c1
    -2-17(29)27-7-9-28(10-8-2
    7)21-14-11-15(22)18(13-5-
    3-4-6-16(13)23)19(24)20(1
    4)25-12-26-21/h3-6,11-12H
    ,2,7-10H2,1H3;
    YGUHAAHXXMAGAS-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c
    cccc4F)Cl; CCC(=O)N1CCN(CC1)c2ncnc3c(F)c
    (c(Cl)cc23)c4ccccc4F    		 1-[4-[6-chloranyl-8-fluoranyl-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
    11244 94D
    CHEMBL495498
    ZINC000006718477    		 4 C11 H15 N2 O4 P S InChI=1S/C11H15N2O4PS/c1-
    6(2)5-8-10(13-11(12)19-8)
    7-3-4-9(17-7)18(14,15)16/
    h3-4,6H,5H2,1-2H3,(H2,12,
    13)(H2,14,15,16);
    XJMYIJPPDSZOPN-UHFFFAOYSA-N    		 c2(c1c(sc(N)n1)CC(C)C)ccc(o2)P(O)(O)=O;
    CC(C)Cc1c(nc(s1)N)c2ccc(o2)P(=O)(O)O; CC
    (C)Cc1sc(N)nc1c2oc(cc2)[P](O)(O)=O    		 {5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}phosphonic acid
    11245 94E 1 C7 H12 O8 S InChI=1S/C7H12O8S/c8-1-2-
    3(9)4(10)5(11)7-6(2)14-16
    (12,13)15-7/h2-11H,1H2/t2
    -,3-,4+,5-,6+,7-/m1/s1;
    ZCXRKCCKXOHKLN-XQCVOTFFSA-N    		 C(C1C(C(C(C2C1OS(=O)(=O)O2)O)O)O)O; OC[C
    @@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[S
    ](=O)(=O)O[C@@H]12; OC[CH]1[CH](O)[CH](O
    )[CH](O)[CH]2O[S](=O)(=O)O[CH]12; C([C@@
    H]1[C@H]([C@@H]([C@H]([C@@H]2[C@H]1OS(=O
    )(=O)O2)O)O)O)O    		 (3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
    11246 94F 1 C22 H19 Cl F4 N4 O InChI=1S/C22H19ClF4N4O/c1
    -2-17(32)30-7-9-31(10-8-3
    0)21-14-11-16(23)18(19(24
    )20(14)28-12-29-21)13-5-3
    -4-6-15(13)22(25,26)27/h3
    -6,11-12H,2,7-10H2,1H3;
    IIOXYCBQJCNGFW-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c
    cccc4C(F)(F)F)Cl; CCC(=O)N1CCN(CC1)c2ncn
    c3c(F)c(c(Cl)cc23)c4ccccc4C(F)(F)F    		 1-[4-[6-chloranyl-8-fluoranyl-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]propan-1-one
    11247 94G
    ZINC000098175388    		 4 C12 H9 Br Cl N3 O3 S InChI=1S/C12H9BrClN3O3S/c
    13-8-5-6-15-11(7-8)16-12(
    18)17-21(19,20)10-3-1-9(1
    4)2-4-10/h1-7H,(H2,15,16,
    17,18);
    VEYYOVPJKLKZDM-UHFFFAOYSA-N    		 c1(nccc(c1)Br)NC(=O)NS(c2ccc(Cl)cc2)(=O)
    =O; c1cc(ccc1S(=O)(=O)NC(=O)Nc2cc(ccn2)B
    r)Cl; Clc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cc
    (Br)ccn2    		 N-[(4-bromopyridin-2-yl)carbamoyl]-4-chlorobenzene-1-sulfonamide
    11248 94H
    ZINC000040395520    		 6 C20 H18 N4 O S InChI=1S/C20H18N4OS/c21-1
    0-17(13-5-2-1-3-6-13)24-2
    0(25)18-9-14(12-26-18)16-
    11-23-19-15(16)7-4-8-22-1
    9/h1-9,11-12,17H,10,21H2,
    (H,22,23)(H,24,25)/t17-/m
    0/s1;
    ZNBOMXQVNVLXCZ-KRWDZBQOSA-N    		 c1ccc(cc1)[C@H](CN)NC(=O)c2cc(cs2)c3c[nH
    ]c4c3cccn4; NC[CH](NC(=O)c1scc(c1)c2c[nH
    ]c3ncccc23)c4ccccc4; NC[C@H](NC(=O)c1scc
    (c1)c2c[nH]c3ncccc23)c4ccccc4; c1ccc(cc1
    )C(CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cccn4    		 ~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
    11249 94I
    CHEMBL4212068    		 1 C16 H21 N9 O InChI=1S/C16H21N9O/c17-13
    -12(15(26)24-16(18)19)22-
    11(10-7-20-9-21-8-10)14(2
    3-13)25-5-3-1-2-4-6-25/h7
    -9H,1-6H2,(H2,17,23)(H4,1
    8,19,24,26);
    BIKUTIAECDVFLJ-UHFFFAOYSA-N    		 NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCC
    C3; c1c(cncn1)c2c(nc(c(n2)C(=O)NC(=N)N)N
    )N3CCCCCC3; [H]/N=C(\N)/NC(=O)c1c(nc(c(n
    1)c2cncnc2)N3CCCCCC3)N    		 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
    11250 94J
    CHEMBL456320
    ZINC000044352209    		 4 C19 H22 Cl2 N4 O6 S2 InChI=1S/C19H22Cl2N4O6S2/
    c20-14-6-4-8-16(12-14)32(
    28,29)24-18(26)22-10-2-1-
    3-11-23-19(27)25-33(30,31
    )17-9-5-7-15(21)13-17/h4-
    9,12-13H,1-3,10-11H2,(H2,
    22,24,26)(H2,23,25,27);
    XAVDNDBFEDIDHP-UHFFFAOYSA-N    		 C(=O)(NCCCCCNC(=O)NS(c1cccc(c1)Cl)(=O)=O
    )NS(c2cc(Cl)ccc2)(=O)=O; c1cc(cc(c1)Cl)S
    (=O)(=O)NC(=O)NCCCCCNC(=O)NS(=O)(=O)c2cc
    cc(c2)Cl; Clc1cccc(c1)[S](=O)(=O)NC(=O)N
    CCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2    		 N,N'-(pentane-1,5-diyldicarbamoyl)bis(3-chlorobenzene-1-sulfonamide)
    11251 94K
    CHEMBL4443422    		 2 C20 H19 Cl N2 O S InChI=1S/C20H19ClN2OS/c1-
    13-16(11-19(25-13)15-9-5-
    6-10-17(15)21)20(24)23-18
    (12-22)14-7-3-2-4-8-14/h2
    -11,18H,12,22H2,1H3,(H,23
    ,24)/t18-/m0/s1;
    GEDDMFGBKRREEU-SFHVURJKSA-N    		 Cc1c(cc(s1)c2ccccc2Cl)C(=O)NC(CN)c3ccccc
    3; Cc1sc(cc1C(=O)N[CH](CN)c2ccccc2)c3ccc
    cc3Cl; Cc1c(cc(s1)c2ccccc2Cl)C(=O)N[C@@H
    ](CN)c3ccccc3; Cc1sc(cc1C(=O)N[C@@H](CN)
    c2ccccc2)c3ccccc3Cl    		 ~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-5-(2-chlorophenyl)-2-methyl-thiophene-3-carboxamide
    11252 94L 12 C24 H22 N2 O5 InChI=1S/C24H22N2O5/c1-13
    -6-4-7-14(2)21(13)26-23(3
    0)16-12-15(10-11-17(16)25
    (3)24(26)31)22(29)20-18(2
    7)8-5-9-19(20)28/h4,6-7,1
    0-12,27H,5,8-9H2,1-3H3;
    IFHRYUOSJUERAZ-UHFFFAOYSA-N    		 CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CC
    CC3=O)c4c(C)cccc4C; Cc1cccc(c1N2C(=O)c3c
    c(ccc3N(C2=O)C)C(=O)C4=C(CCCC4=O)O)C    		 3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    11253 94M
    CHEMBL467399
    DB12359
    ZINC000014974583    		 6 C14 H15 Cl N6 O InChI=1S/C14H15ClN6O/c1-7
    -4-17-9(8(2)11(7)22-3)5-2
    1-6-18-10-12(15)19-14(16)
    20-13(10)21/h4,6H,5H2,1-3
    H3,(H2,16,19,20);
    QULDDKSCVCJTPV-UHFFFAOYSA-N    		 Clc3nc(nc1c3ncn1Cc2ncc(c(OC)c2C)C)N; Cc1
    cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N; COc1c(
    C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C    		 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine;
    BIIB021
    11254 94N
    CHEMBL111507
    ZINC000000334875    		 3 C6 H4 Br2 O InChI=1S/C6H4Br2O/c7-4-2-
    1-3-5(8)6(4)9/h1-3,9H;
    SSIZLKDLDKIHEV-UHFFFAOYSA-N    		 Oc1c(Br)cccc1Br; c1cc(c(c(c1)Br)O)Br 2,6-bis(bromanyl)phenol
    11255 94O 0 C19 H16 N3 O8 P InChI=1S/C19H16N3O8P/c23-
    13-6-15(30-14(13)8-29-31(
    26,27)28)22-7-9-5-12-16(2
    0-18(9)21-19(22)25)10-3-1
    -2-4-11(10)17(12)24/h1-5,
    7,13-15,23H,6,8H2,(H2,26,
    27,28)/t13-,14+,15+/m0/s1;
    WDLPMEJMNGIHMS-RRFJBIMHSA-N    		 c1ccc2c(c1)C3=NC4=NC(=O)N(C=C4C=C3C2=O)[
    C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O; O[C
    @H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3
    C=C4C(=O)c5ccccc5C4=NC3=NC2=O; c1ccc2c(c
    1)C3=NC4=NC(=O)N(C=C4C=C3C2=O)C5CC(C(O5)
    COP(=O)(O)O)O; P(O)(OCC1C(CC(O1)N5C(=O)N
    =C2C(C=C4C(=N2)c3ccccc3C4=O)=C5)O)(O)=O;
    O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C3C
    =C4C(=O)c5ccccc5C4=NC3=NC2=O    		 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,6(3H)-dione
    11256 94Q 2 C35 H56 N9 O17 P3 S InChI=1S/C35H56N9O17P3S/c
    1-4-5-14-35(42-43-35)15-1
    1-9-7-6-8-10-12-25(46)65-
    18-17-37-24(45)13-16-38-3
    2(49)29(48)34(2,3)20-58-6
    4(55,56)61-63(53,54)57-19
    -23-28(60-62(50,51)52)27(
    47)33(59-23)44-22-41-26-3
    0(36)39-21-40-31(26)44/h1
    ,21-23,27-29,33,47-48H,5-
    20H2,2-3H3,(H,37,45)(H,38
    ,49)(H,53,54)(H,55,56)(H2
    ,36,39,40)(H2,50,51,52)/t
    23-,27-,28-,29-,33-/m1/s1;
    MSSDNISEPWMHOQ-CUJMRACVSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC
    CC4(CCC#C)N=N4; CC(C)(CO[P](O)(=O)O[P](O
    )(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](
    O)(O)=O)n2cnc3c(N)ncnc23)[C@H](O)C(=O)NC
    CC(=O)NCCSC(=O)CCCCCCCCC4(CCC#C)N=N4; CC
    (C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)N
    CCSC(=O)CCCCCCCCC4(N=N4)CCC#C)O; CC(C)(C
    OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([
    C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@
    @H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC4(N=N
    4)CCC#C)O    		 ~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 9-(3-but-3-ynyl-1,2-diazirin-3-yl)nonanethioate;
    Myristoyl-CoA analogue X10
    11257 94R
    CHEMBL477971
    ZINC000005358679    		 17 C28 H46 O InChI=1S/C28H46O/c1-18(2)
    19(3)7-8-20(4)24-11-12-25
    -23-10-9-21-17-22(29)13-1
    5-27(21,5)26(23)14-16-28(
    24,25)6/h9,18,20,22-26,29
    H,3,7-8,10-17H2,1-2,4-6H3
    /t20-,22+,23+,24-,25+,26+
    ,27+,28-/m1/s1;
    INDVLXYUCBVVKW-PXBBAZSNSA-N    		 C1C2(C(CC(O)C1)=CCC4C2CCC3(C)C(CCC34)C(C
    C/C(C(C)C)=C)C)C; CC(C)C(=C)CC[C@@H](C)[
    C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@
    ]4(C)[C@H]3CC[C@]12C; C[C@H](CCC(=C)C(C)
    C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC
    =C4[C@@]3(CC[C@@H](C4)O)C)C; CC(C)C(=C)C
    CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
    ; CC(C)C(=C)CC[CH](C)[CH]1CC[CH]2[CH]3CC
    =C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C    		 (3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol;
    24-methylenecholesterol
    11258 94S 9 C15 H18 Br N3 O4 S2 InChI=1S/C15H18BrN3O4S2/c
    1-9(2)6-10-7-11(4-5-12(10
    )23-3)25(21,22)19-14(20)1
    8-15-17-8-13(16)24-15/h4-
    5,7-9H,6H2,1-3H3,(H2,17,1
    8,19,20);
    GZFAENKHYGPKQV-UHFFFAOYSA-N    		 C(=O)(NS(c1cc(CC(C)C)c(cc1)OC)(=O)=O)Nc2
    sc(Br)cn2; CC(C)Cc1cc(ccc1OC)S(=O)(=O)NC
    (=O)Nc2ncc(s2)Br; COc1ccc(cc1CC(C)C)[S](
    =O)(=O)NC(=O)Nc2sc(Br)cn2    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-methoxy-3-(2-methylpropyl)benzene-1-sulfonamide
    11259 94T 2 C12 H20 N2 O12 P2 InChI=1S/C12H20N2O12P2/c1
    -2-5-23-27(19,20)26-28(21
    ,22)24-6-7-9(16)10(17)11(
    25-7)14-4-3-8(15)13-12(14
    )18/h3-4,7,9-11,16-17H,2,
    5-6H2,1H3,(H,19,20)(H,21,
    22)(H,13,15,18)/t7-,9-,10
    -,11-/m1/s1;
    INDMXLOHISKOMT-QCNRFFRDSA-N    		 CCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H
    ]([C@@H](O1)N2C=CC(=O)NC2=O)O)O; CCCO[P]
    (O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C
    H]1O)N2C=CC(=O)NC2=O; CCCO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N
    2C=CC(=O)NC2=O; CCCOP(=O)(O)OP(=O)(O)OCC
    1C(C(C(O1)N2C=CC(=O)NC2=O)O)O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] propyl hydrogen phosphate
    11260 94U 2 C16 H18 N4 O S InChI=1S/C16H18N4OS/c1-3-
    20(4-2)12-7-5-11(6-8-12)1
    8-16(21)13-9-14-15(19-13)
    17-10-22-14/h5-10,19H,3-4
    H2,1-2H3,(H,18,21);
    TVTVLXWVEVEQPY-UHFFFAOYSA-N    		 CCN(CC)c1ccc(cc1)NC(=O)c2cc3c([nH]2)ncs3
    ; CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1
    ; c2(C(Nc1ccc(N(CC)CC)cc1)=O)nc3c(c2)scn
    3    		 N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
    11261 94V 8 C10 H7 Br Cl N3 O3 S2 InChI=1S/C10H7BrClN3O3S2/
    c11-8-5-13-10(19-8)14-9(1
    6)15-20(17,18)7-4-2-1-3-6
    (7)12/h1-5H,(H2,13,14,15,
    16);
    NFXDNHRCLVIUNW-UHFFFAOYSA-N    		 Clc1ccccc1[S](=O)(=O)NC(=O)Nc2sc(Br)cn2;
    c1(sc(nc1)NC(=O)NS(c2ccccc2Cl)(=O)=O)Br
    ; c1ccc(c(c1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br
    )Cl    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-2-chlorobenzene-1-sulfonamide
    11262 94W
    CHEMBL97797
    ZINC000008210149    		 1 C8 H8 N2 O S InChI=1S/C8H8N2OS/c1-11-5
    -2-3-6-7(4-5)12-8(9)10-6/
    h2-4H,1H3,(H2,9,10);
    KZHGPDSVHSDCMX-UHFFFAOYSA-N    		 COc1ccc2nc(N)sc2c1; COc1ccc2c(c1)sc(n2)N
    ; n1c2ccc(OC)cc2sc1N    		 6-methoxy-1,3-benzothiazol-2-amine
    11263 94X 2 C12 H13 Br O3 InChI=1S/C12H13BrO3/c1-8(
    12(15)16)6-11(14)7-9-2-4-
    10(13)5-3-9/h2-6,11,14H,7
    H2,1H3,(H,15,16)/b8-6-/t1
    1-/m1/s1;
    WYKBUUJDEZVTMI-BPOWMSRESA-N    		 CC(=CC(Cc1ccc(cc1)Br)O)C(=O)O; CC(=C/[C@
    @H](O)Cc1ccc(Br)cc1)/C(O)=O; Brc1ccc(cc1
    )CC(O)[C@H]=C(C(O)=O)C; C/C(=C/[C@H](Cc1
    ccc(cc1)Br)O)/C(=O)O; CC(=C[CH](O)Cc1ccc
    (Br)cc1)C(O)=O    		 (2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid
    11264 94Y
    ZINC000114922102    		 8 C10 H6 Br Cl2 N3 O3 S2 InChI=1S/C10H6BrCl2N3O3S2
    /c11-8-4-14-10(20-8)15-9(
    17)16-21(18,19)5-1-2-6(12
    )7(13)3-5/h1-4H,(H2,14,15
    ,16,17);
    POUXHUUOMBBCQP-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl
    )Cl; C(=O)(NS(c1cc(c(cc1)Cl)Cl)(=O)=O)Nc
    2sc(Br)cn2; Clc1ccc(cc1Cl)[S](=O)(=O)NC(
    =O)Nc2sc(Br)cn2    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3,4-dichlorobenzene-1-sulfonamide
    11265 94Z 2 C21 H23 F N4 O3 InChI=1S/C21H23FN4O3/c22-
    16-4-6-18(7-5-16)25-10-12
    -26(13-11-25)20(28)9-8-19
    (27)24-17-3-1-2-15(14-17)
    21(23)29/h1-7,14H,8-13H2,
    (H2,23,29)(H,24,27);
    XOGWZMUISDMZAY-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)CCC(=O)N2CCN(CC2)c3ccc(
    cc3)F)C(=O)N; NC(=O)c1cccc(NC(=O)CCC(=O)
    N2CCN(CC2)c3ccc(F)cc3)c1    		 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide
    11266 950
    CHEMBL62836
    DB06855
    ZINC000005882036    		 1 C18 H19 F N4 O2 InChI=1S/C18H19FN4O2/c1-9
    (2)8-25-15-5-3-4-10(16(15
    )24)18-22-13-6-11(17(20)2
    1)12(19)7-14(13)23-18/h3-
    7,9,24H,8H2,1-2H3,(H3,20,
    21)(H,22,23);
    NSUDDASMRZSVON-UHFFFAOYSA-N    		 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)
    C(=[NH2+])N)F; [O-]c3c(OCC(C)C)cccc3c2nc
    1cc(c(F)cc1n2)\C(=[NH2+])N; CC(C)COc1ccc
    c(c1[O-])c2[nH]c3cc(F)c(cc3n2)C(N)=[NH2+
    ]    		 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE;
    CRA_10950
    11267 951
    CHEMBL1088743
    ZINC000004902270    		 1 C18 H13 Cl N2 O3 InChI=1S/C18H13ClN2O3/c19
    -15-7-3-1-5-13(15)17-10-9
    -12(24-17)11-20-21-16-8-4
    -2-6-14(16)18(22)23/h1-11
    ,21H,(H,22,23)/b20-11+;
    NMDZDMNJLCAJMA-RGVLZGJSSA-N    		 c1ccc(c(c1)c2ccc(o2)C=NNc3ccccc3C(=O)O)C
    l; OC(=O)c1ccccc1N/N=C/c2oc(cc2)c3ccccc3
    Cl; OC(=O)c1ccccc1NN=Cc2oc(cc2)c3ccccc3C
    l; c1ccc(c(c1)c2ccc(o2)/C=N/Nc3ccccc3C(=
    O)O)Cl    		 2-[(2E)-2-{[5-(2-chlorophenyl)furan-2-yl]methylidene}hydrazino]benzoic acid
    11268 952
    CHEMBL2179292
    ZINC000095571693    		 1 C23 H25 N3 O3 InChI=1S/C23H25N3O3/c1-17
    -14-26(23(28)24-22(17)27)
    19-8-6-12-25(16-19)15-18-
    7-5-11-21(13-18)29-20-9-3
    -2-4-10-20/h2-5,7,9-11,13
    -14,19H,6,8,12,15-16H2,1H
    3,(H,24,27,28)/t19-/m0/s1;
    UVSXXFBEAJISCP-IBGZPJMESA-N    		 CC1=CN([CH]2CCCN(C2)Cc3cccc(Oc4ccccc4)c3
    )C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H]2CCC
    N(C2)Cc3cccc(c3)Oc4ccccc4; CC1=CN([C@H]2
    CCCN(C2)Cc3cccc(Oc4ccccc4)c3)C(=O)NC1=O;
    CC1=CN(C(=O)NC1=O)C2CCCN(C2)Cc3cccc(c3)
    Oc4ccccc4    		 5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione
    11269 953
    CHEMBL3330125
    ZINC000098208612    		 1 C16 H11 Cl F3 N5 O InChI=1S/C16H11ClF3N5O/c1
    7-10-2-1-7(16(18,19)20)5-
    8(10)13-9(14(21)26)6-12(2
    4-13)11-3-4-23-15(22)25-1
    1/h1-6,24H,(H2,21,26)(H2,
    22,23,25);
    CZUQYAXYBOEHCY-UHFFFAOYSA-N    		 c1cc(c(cc1C(F)(F)F)c2c(cc([nH]2)c3ccnc(n
    3)N)C(=O)N)Cl; NC(=O)c1cc([nH]c1c2cc(ccc
    2Cl)C(F)(F)F)c3ccnc(N)n3; FC(F)(F)c3ccc(
    Cl)c(c2c(cc(c1nc(ncc1)N)n2)C(=O)N)c3    		 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
    11270 954
    CHEMBL3797680
    ZINC000584905511    		 2 C18 H18 F N7 O S2 InChI=1S/C18H18FN7OS2/c1-
    9-13(19)14(28-3)23-17(22-
    9)26-7-11-15(27)25(2)16(2
    1)24-18(11,8-26)12-5-4-10
    (6-20)29-12/h4-5,11H,7-8H
    2,1-3H3,(H2,21,24)/t11-,1
    8-/m0/s1;
    RVOBSBJZKQOYEK-VOJFVSQTSA-N    		 [H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc
    (c(c(n3)SC)F)C)c4ccc(s4)C#N; CSc1nc(nc(C
    )c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc
    (cc4)C#N; CSc1nc(nc(C)c1F)N2C[C@H]3C(=O)
    N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N; Cc1c(c(
    nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C
    #N)C)SC)F; Fc1c(SC)nc(nc1C)N3CC2C(=O)N(C
    )C(=[N@H])NC2(C3)c4sc(cc4)C#N    		 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile
    11271 956
    ZINC000003986375    		 1 C20 H18 N4 O2 S InChI=1S/C20H18N4O2S/c1-2
    2-16-6-3-2-5-14(16)18(15(
    13-21)19(22)25)23-8-10-24
    (11-9-23)20(26)17-7-4-12-
    27-17/h2-7,12H,8-11H2,1H3;
    GGGJOEPOPVIHEK-UHFFFAOYSA-N    		 CN1C(=O)C(=C(N2CCN(CC2)C(=O)c3sccc3)c4cc
    ccc14)C#N; CN1c2ccccc2C(=C(C1=O)C#N)N3CC
    N(CC3)C(=O)c4cccs4    		 1-methyl-2-oxo-4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]-1,2-dihydroquinoline-3-carbonitrile
    11272 957
    CHEMBL1230648
    ZINC000058655658    		 6 C24 H32 F2 N2 O2 S InChI=1S/C24H32F2N2O2S/c1
    -15(29)28-20(9-16-7-18(25
    )11-19(26)8-16)21(30)13-2
    7-24(5-6-24)22-10-17(14-3
    1-22)12-23(2,3)4/h7-8,10-
    11,14,20-21,27,30H,5-6,9,
    12-13H2,1-4H3,(H,28,29)/t
    20-,21+/m0/s1;
    YEGCCSKZPHGALE-LEWJYISDSA-N    		 CC(=O)NC(Cc1cc(cc(c1)F)F)C(CNC2(CC2)c3cc
    (cs3)CC(C)(C)C)O; Fc1cc(cc(F)c1)CC(NC(=O
    )C)C(O)CNC3(c2scc(c2)CC(C)(C)C)CC3; CC(=
    O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H](CNC2(CC
    2)c3cc(cs3)CC(C)(C)C)O; CC(=O)N[CH](Cc1c
    c(F)cc(F)c1)[CH](O)CNC2(CC2)c3scc(CC(C)(
    C)C)c3; CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C
    @H](O)CNC2(CC2)c3scc(CC(C)(C)C)c3    		 N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide
    11273 958 6 C19 H21 N7 O3 InChI=1S/C19H21N7O3/c1-11
    -7-6-8-12(9-11)16-22-21-1
    3(29-16)10-26-14-15(20-18
    (26)23(2)3)24(4)19(28)25(
    5)17(14)27/h6-9H,10H2,1-5
    H3;
    NHRNLJPTVPQENT-UHFFFAOYSA-N    		 CN(C)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3oc(nn
    3)c4cccc(C)c4; Cc1cccc(c1)c2nnc(o2)Cn3c4
    c(nc3N(C)C)N(C(=O)N(C4=O)C)C    		 8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione;
    TH5427
    11274 959
    DB07293
    ZINC000032602822    		 1 C11 H13 N O3 InChI=1S/C11H13NO3/c1-9(1
    3)7-12-11(14)15-8-10-5-3-
    2-4-6-10/h2-6H,7-8H2,1H3,
    (H,12,14);
    GVRXLHLFAABVLJ-UHFFFAOYSA-N    		 CC(=O)CNC(=O)OCc1ccccc1; O=C(C)CNC(=O)OC
    c1ccccc1    		 benzyl (2-oxopropyl)carbamate
    11275 95B
    CHEMBL494132
    ZINC000003650087    		 7 C20 H22 N2 O8 InChI=1S/C20H22N2O8/c23-1
    4-8-3-5-11(16(14)25)18(27
    )21-10-2-1-7-13(20(29)30)
    22-19(28)12-6-4-9-15(24)1
    7(12)26/h3-6,8-9,13,23-26
    H,1-2,7,10H2,(H,21,27)(H,
    22,28)(H,29,30)/t13-/m0/s
    1;
    KQPFLOCEYZIIRD-ZDUSSCGKSA-N    		 OC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O
    )c2cccc(O)c2O; c1cc(c(c(c1)O)O)C(=O)NCCC
    CC(C(=O)O)NC(=O)c2cccc(c2O)O; OC(=O)[CH]
    (CCCCNC(=O)c1cccc(O)c1O)NC(=O)c2cccc(O)c
    2O; c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=
    O)O)NC(=O)c2cccc(c2O)O    		 Azotochelin
    11276 95C
    CHEMBL424701
    ZINC000040812324    		 1 C15 H13 N3 O4 InChI=1S/C15H13N3O4/c16-1
    5(20)12-7-6-11(18(21)22)9
    -13(12)17-14(19)8-10-4-2-
    1-3-5-10/h1-7,9H,8H2,(H2,
    16,20)(H,17,19);
    YCAFMCMKNHYQFE-UHFFFAOYSA-N    		 NC(=O)c1ccc(cc1NC(=O)Cc2ccccc2)[N+]([O-]
    )=O; c1ccc(cc1)CC(=O)Nc2cc(ccc2C(=O)N)[N
    +](=O)[O-]; c1(C(=O)N)ccc(cc1NC(Cc2ccccc
    2)=O)[N+]([O-])=O    		 4-nitro-2-[(phenylacetyl)amino]benzamide
    11277 95D 8 C15 H14 Br N5 O5 S2 InChI=1S/C15H14BrN5O5S2/c
    1-21-6-10(8-3-2-4-9(13(8)
    21)26-7-12(17)22)28(24,25
    )20-14(23)19-15-18-5-11(1
    6)27-15/h2-6H,7H2,1H3,(H2
    ,17,22)(H2,18,19,20,23);
    VFOPPFUYTVDUEG-UHFFFAOYSA-N    		 c2c(c1cccc(OCC(N)=O)c1n2C)S(NC(=O)Nc3sc(
    Br)cn3)(=O)=O; Cn1cc(c2c1c(ccc2)OCC(=O)N
    )S(=O)(=O)NC(=O)Nc3ncc(s3)Br; Cn1cc(c2cc
    cc(OCC(N)=O)c12)[S](=O)(=O)NC(=O)Nc3sc(B
    r)cn3    		 2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide
    11278 95E
    CHEMBL44884
    DB00330
    ZINC000019364219    		 6 C10 H24 N2 O2 InChI=1S/C10H24N2O2/c1-3-
    9(7-13)11-5-6-12-10(4-2)8
    -14/h9-14H,3-8H2,1-2H3/t9
    -,10-/m0/s1;
    AEUTYOVWOVBAKS-UWVGGRQHSA-N    		 CCC(CO)NCCNC(CC)CO; CC[CH](CO)NCCN[CH](C
    C)CO; CC[C@@H](CO)NCCN[C@@H](CC)CO    		 Ethambutol
    11279 95F
    CHEMBL4938738
    ZINC000000449124    		 2 C11 H18 N4 O InChI=1S/C11H18N4O/c1-3-9
    -8(2)13-11(12)14-10(9)15-
    4-6-16-7-5-15/h3-7H2,1-2H
    3,(H2,12,13,14);
    VYZIWKYGVDQKSB-UHFFFAOYSA-N    		 c2(nc(N1CCOCC1)c(c(n2)C)CC)N; CCc1c(nc(n
    c1N2CCOCC2)N)C; CCc1c(C)nc(N)nc1N2CCOCC2    		 5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine
    11280 95G 8 C14 H10 Br Cl2 N5 O4 S2 InChI=1S/C14H10BrCl2N5O4S
    2/c1-22-12(10(16)11(17)20
    -22)26-7-2-4-8(5-3-7)28(2
    4,25)21-13(23)19-14-18-6-
    9(15)27-14/h2-6H,1H3,(H2,
    18,19,21,23);
    PRZBYMWCBKOTJZ-UHFFFAOYSA-N    		 Cn1nc(Cl)c(Cl)c1Oc2ccc(cc2)[S](=O)(=O)NC
    (=O)Nc3sc(Br)cn3; Cn1c(c(c(n1)Cl)Cl)Oc2c
    cc(cc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br; c2(O
    c1c(c(Cl)nn1C)Cl)ccc(cc2)S(NC(=O)Nc3sc(c
    n3)Br)(=O)=O    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-[(3,4-dichloro-1-methyl-1H-pyrazol-5-yl)oxy]benzene-1-sulfonamide
    11281 95H 0 C16 H22 N2 O8 S InChI=1S/C16H22N2O8S/c1-7
    (19)10(14-12(21)11(20)13(
    22)16(26-14)27-2)17-15(23
    )8-3-5-9(6-4-8)18(24)25/h
    3-7,10-14,16,19-22H,1-2H3
    ,(H,17,23)/t7-,10-,11+,12
    -,13-,14-,16-/m1/s1;
    KAMQPAUJKUPLQE-CVTPPLIDSA-N    		 CC(C(C1C(C(C(C(O1)SC)O)O)O)NC(=O)c2ccc(c
    c2)[N+](=O)[O-])O; C[C@H]([C@H]([C@@H]1[
    C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC(
    =O)c2ccc(cc2)[N+](=O)[O-])O; CS[CH]1O[CH
    ]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)c2ccc(
    cc2)[N+]([O-])=O)[CH](C)O; CS[C@H]1O[C@@
    H]([C@H](O)[C@H](O)[C@H]1O)[C@H](NC(=O)c
    2ccc(cc2)[N+]([O-])=O)[C@@H](C)O    		 ~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy l]-4-nitro-benzamide;
    RB02
    11282 95I
    ZINC000000504179    		 2 C14 H16 N4 O2 S InChI=1S/C14H16N4O2S/c19-
    13(20)12(6-11-8-15-9-17-1
    1)18-14(21)16-7-10-4-2-1-
    3-5-10/h1-5,8-9,12H,6-7H2
    ,(H,15,17)(H,19,20)(H2,16
    ,18,21)/t12-/m0/s1;
    VVJPSFQYFNALGR-LBPRGKRZSA-N    		 c1ccc(cc1)CNC(=S)NC(Cc2c[nH]cn2)C(=O)O;
    OC(=O)[C@H](Cc1c[nH]cn1)NC(=S)NCc2ccccc2
    ; c1ccc(cc1)CNC(=S)N[C@@H](Cc2c[nH]cn2)C
    (=O)O; O=C(O)C(NC(=S)NCc1ccccc1)Cc1c[NH]
    cn1; OC(=O)[CH](Cc1c[nH]cn1)NC(=S)NCc2cc
    ccc2    		 N-(benzylcarbamothioyl)-L-histidine
    11283 95J 4 C11 H7 Br N4 O4 S3 InChI=1S/C11H7BrN4O4S3/c1
    2-8-5-13-11(22-8)14-10(17
    )16-23(18,19)9-2-1-7(21-9
    )6-3-4-20-15-6/h1-5H,(H2,
    13,14,16,17);
    QQPBXFNELFKWEI-UHFFFAOYSA-N    		 c1cc(sc1c2ccon2)S(=O)(=O)NC(=O)Nc3ncc(s3
    )Br; C(=O)(Nc1ncc(Br)s1)NS(c3ccc(c2ccon2
    )s3)(=O)=O; Brc1sc(NC(=O)N[S](=O)(=O)c2s
    c(cc2)c3ccon3)nc1    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
    11284 95K
    CHEMBL4068944    		 1 C19 H29 Br N6 InChI=1S/C19H29BrN6/c1-14
    (2)13-26(10-7-15-3-5-16(2
    0)6-4-15)17-8-11-25(12-9-
    17)19-22-18(21)23-24-19/h
    3-6,14,17H,7-13H2,1-2H3,(
    H3,21,22,23,24);
    WDVUKPMRFMWTDG-UHFFFAOYSA-N    		 CC(C)CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]c
    (N)nn3; CC(C)CN(CCc1ccc(cc1)Br)C2CCN(CC2
    )c3[nH]c(nn3)N    		 1-(5-azanyl-4~{H}-1,2,4-triazol-3-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methylpropyl)piperidin-4-amine
    11285 95L
    ZINC000019702770    		 2 C10 H9 F N4 O InChI=1S/C10H9FN4O/c11-5-
    1-2-8-6(3-5)9(12)7(4-14-8
    )10(16)15-13/h1-4H,13H2,(
    H2,12,14)(H,15,16);
    AJDQMOZVNBPAQN-UHFFFAOYSA-N    		 c1cc2c(cc1F)c(c(cn2)C(=O)NN)N; NNC(=O)c1
    cnc2ccc(F)cc2c1N; NNC(=O)c2cnc1ccc(cc1c2
    N)F    		 4-amino-6-fluoroquinoline-3-carbohydrazide
    11286 95M 8 C12 H14 Br N3 O3 S3 InChI=1S/C12H14BrN3O3S3/c
    1-7(2)5-8-3-4-10(20-8)22(
    18,19)16-11(17)15-12-14-6
    -9(13)21-12/h3-4,6-7H,5H2
    ,1-2H3,(H2,14,15,16,17);
    ZCLMGAPJJHGZCV-UHFFFAOYSA-N    		 CC(C)Cc1ccc(s1)S(=O)(=O)NC(=O)Nc2ncc(s2)
    Br; CC(C)Cc1sc(cc1)[S](=O)(=O)NC(=O)Nc2s
    c(Br)cn2; C(=O)(NS(c1sc(CC(C)C)cc1)(=O)=
    O)Nc2sc(Br)cn2    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methylpropyl)thiophene-2-sulfonamide
    11287 95N
    CHEMBL4086986    		 1 C16 H23 Br N6 InChI=1S/C16H23BrN6/c1-22
    (9-6-12-2-4-13(17)5-3-12)
    14-7-10-23(11-8-14)16-19-
    15(18)20-21-16/h2-5,14H,6
    -11H2,1H3,(H3,18,19,20,21
    );
    DRIHQKATVUWZLY-UHFFFAOYSA-N    		 CN(CCc1ccc(cc1)Br)C2CCN(CC2)c3[nH]nc(n3)
    N; CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]nc(
    N)n3    		 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine
    11288 95O
    CHEMBL5075463    		 1 C19 H18 N6 O2 InChI=1S/C19H18N6O2/c1-10
    -22-23-17-14(20)6-12(9-24
    (10)17)19(27)25-15-7-11-4
    -2-3-5-13(11)16(25)8-21-1
    8(15)26/h2-6,9,15-16H,7-8
    ,20H2,1H3,(H,21,26)/t15-,
    16-/m0/s1;
    MHYBWRVBBIRKIQ-HOTGVXAUSA-N    		 Cc1nnc2n1cc(cc2N)C(=O)N3C4Cc5ccccc5C3CNC
    4=O; Cc1nnc2n1cc(cc2N)C(=O)N3[C@H]4Cc5cc
    ccc5[C@@H]3CNC4=O; Cc1nnc2n1cc(cc2N)C(=O
    )N3[CH]4CNC(=O)[CH]3Cc5ccccc45; Cc1nnc2n
    1cc(cc2N)C(=O)N3[C@H]4CNC(=O)[C@@H]3Cc5c
    cccc45    		 (1R,9S)-13-[(8-azanyl-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
    11289 95P
    CHEMBL610462
    ZINC000045393467    		 8 C8 H4 Br2 Cl N3 O3 S3 InChI=1S/C8H4Br2ClN3O3S3/
    c9-3-1-5(19-6(3)11)20(16,
    17)14-7(15)13-8-12-2-4(10
    )18-8/h1-2H,(H2,12,13,14,
    15);
    KCDHTUJNBLJXDX-UHFFFAOYSA-N    		 c1c(c(sc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl)
    Br; Clc1sc(cc1Br)[S](=O)(=O)NC(=O)Nc2sc(
    Br)cn2; c1(sc(cn1)Br)NC(=O)NS(c2cc(c(Cl)
    s2)Br)(=O)=O    		 4-bromo-N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-chlorothiophene-2-sulfonamide
    11290 95Q
    CHEMBL4077482    		 1 C22 H27 Cl N6 InChI=1S/C22H27ClN6/c23-1
    9-8-6-17(7-9-19)10-13-29(
    16-18-4-2-1-3-5-18)20-11-
    14-28(15-12-20)22-25-21(2
    4)26-27-22/h1-9,20H,10-16
    H2,(H3,24,25,26,27);
    RMLGDXMULTYVKN-UHFFFAOYSA-N    		 c1ccc(cc1)CN(CCc2ccc(cc2)Cl)C3CCN(CC3)c4
    [nH]nc(n4)N; Nc1n[nH]c(n1)N2CCC(CC2)N(CC
    c3ccc(Cl)cc3)Cc4ccccc4    		 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine
    11291 95R
    ZINC000004912468    		 2 C16 H17 N O3 InChI=1S/C16H17NO3/c1-20-
    14-8-3-2-5-10(14)11-9-15(
    19)17-12-6-4-7-13(18)16(1
    1)12/h2-3,5,8,11H,4,6-7,9
    H2,1H3,(H,17,19)/t11-/m1/
    s1;
    MDOFNEVXYMTSSJ-LLVKDONJSA-N    		 N3C1=C(C(CCC1)=O)C(c2ccccc2OC)CC3=O; COc
    1ccccc1[C@H]2CC(=O)NC3=C2C(=O)CCC3; COc1
    ccccc1[CH]2CC(=O)NC3=C2C(=O)CCC3; COc1cc
    ccc1C2CC(=O)NC3=C2C(=O)CCC3    		 (4R)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
    11292 95S
    CHEMBL590361
    ZINC000045336014    		 8 C12 H14 Br N3 O4 S3 InChI=1S/C12H14BrN3O4S3/c
    1-7-5-10(21-8(7)3-4-20-2)
    23(18,19)16-11(17)15-12-1
    4-6-9(13)22-12/h5-6H,3-4H
    2,1-2H3,(H2,14,15,16,17);
    GYLXXAGXBDRUHI-UHFFFAOYSA-N    		 COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2sc(Br)
    cn2; Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2ncc
    (s2)Br; C(=O)(NS(c1cc(c(CCOC)s1)C)(=O)=O
    )Nc2sc(cn2)Br    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
    11293 95T
    CHEMBL250699
    ZINC000014982453    		 3 C19 H16 Cl N O4 InChI=1S/C19H16ClNO4/c1-2
    3-15-9-14(10-16(11-15)24-
    2)21-19(22)18-8-7-17(25-1
    8)12-3-5-13(20)6-4-12/h3-
    11H,1-2H3,(H,21,22);
    VHKBTPQDHDSBSP-UHFFFAOYSA-N    		 COc1cc(NC(=O)c2oc(cc2)c3ccc(Cl)cc3)cc(OC
    )c1; COc1cc(cc(c1)OC)NC(=O)c2ccc(o2)c3cc
    c(cc3)Cl    		 5-(4-chlorophenyl)-~{N}-(3,5-dimethoxyphenyl)furan-2-carboxamide
    11294 95U
    CHEMBL4749823    		 2 C17 H15 N3 O InChI=1S/C17H15N3O/c1-3-1
    6(21)18-13-6-4-5-12(10-13
    )17-14-8-7-11(2)9-15(14)1
    9-20-17/h3-10H,1H2,2H3,(H
    ,18,21)(H,19,20);
    YCMAZDUWLKXRRU-UHFFFAOYSA-N    		 Cc1ccc2c([nH]nc2c3cccc(NC(=O)C=C)c3)c1;
    Cc1ccc2c(c1)[nH]nc2c3cccc(c3)NC(=O)C=C;
    O=C(\C=C)Nc3cc(c1c2c(nn1)cc(cc2)C)ccc3    		 N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide
    11295 95V
    ZINC000114917844    		 4 C14 H11 Br N4 O3 S3 InChI=1S/C14H11BrN4O3S3/c
    1-8-17-11(7-23-8)9-2-4-10
    (5-3-9)25(21,22)19-13(20)
    18-14-16-6-12(15)24-14/h2
    -7H,1H3,(H2,16,18,19,20);
    PBJUIJVIZOCYKR-UHFFFAOYSA-N    		 c1(ncc(Br)s1)NC(=O)NS(c3ccc(c2nc(C)sc2)c
    c3)(=O)=O; Cc1scc(n1)c2ccc(cc2)[S](=O)(=
    O)NC(=O)Nc3sc(Br)cn3; Cc1nc(cs1)c2ccc(cc
    2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-(2-methyl-1,3-thiazol-4-yl)benzene-1-sulfonamide
    11296 95W
    CHEMBL4870416    		 2 C22 H24 N4 O3 InChI=1S/C22H24N4O3/c1-16
    -14-26(22(28)24-21(16)27)
    18-10-12-25(13-11-18)15-1
    7-6-5-9-20(23-17)29-19-7-
    3-2-4-8-19/h2-9,14,18H,10
    -13,15H2,1H3,(H,24,27,28);
    BKRRWLAIGUKKJX-UHFFFAOYSA-N    		 CC1=CN(C2CCN(CC2)Cc3cccc(Oc4ccccc4)n3)C(
    =O)NC1=O; CC1=CN(C(=O)NC1=O)C2CCN(CC2)Cc
    3cccc(n3)Oc4ccccc4    		 5-methyl-1-[1-[(6-phenoxypyridin-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione
    11297 95X
    CHEMBL5087882    		 2 C22 H17 Cl2 F O3 InChI=1S/C22H17Cl2FO3/c1-
    12-14(6-10-20(26)27)3-4-1
    5-5-7-16(11-17(12)15)28-1
    3(2)21-18(23)8-9-19(25)22
    (21)24/h3-11,13H,1-2H3,(H
    ,26,27)/b10-6+/t13-/m0/s1;
    RHZRLFIWQWRTKH-PPOCWRSBSA-N    		 Cc1c(ccc2c1cc(cc2)O[C@@H](C)c3c(ccc(c3Cl
    )F)Cl)/C=C/C(=O)O; C[CH](Oc1ccc2ccc(C=CC
    (O)=O)c(C)c2c1)c3c(Cl)ccc(F)c3Cl; C[C@H]
    (Oc1ccc2ccc(\C=C\C(O)=O)c(C)c2c1)c3c(Cl)
    ccc(F)c3Cl; Cc1c(ccc2c1cc(cc2)OC(C)c3c(c
    cc(c3Cl)F)Cl)C=CC(=O)O; Clc1ccc(F)c(Cl)c
    1C(C)Oc1cc2c(C)c(/C=C/C(=O)O)ccc2cc1    		 (2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid
    11298 95Y 11 C18 H23 Br N4 O5 S2 InChI=1S/C18H23BrN4O5S2/c
    1-12-9-17(29-14(12)3-6-27
    -2)30(25,26)22-18(24)21-1
    5-10-13(19)11-16(20-15)23
    -4-7-28-8-5-23/h9-11H,3-8
    H2,1-2H3,(H2,20,21,22,24);
    NBRRDKKQCMJFFK-UHFFFAOYSA-N    		 Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2
    )N3CCOCC3)Br; c2(nc(NC(=O)NS(c1cc(c(CCOC
    )s1)C)(=O)=O)cc(c2)Br)N3CCOCC3; COCCc1sc
    (cc1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(n2)N3
    CCOCC3    		 N-{[4-bromo-6-(morpholin-4-yl)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
    11299 95Z
    ZINC000004096149    		 1 C6 H13 N O5 InChI=1S/C6H13NO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1,7H2/t2-,3+,4-,
    5-,6+/m1/s1;
    MSWZFWKMSRAUBD-RXRWUWDJSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)
    N)O)O)O; N[CH]1[CH](O)O[CH](CO)[CH](O)[C
    H]1O; C(C1C(C(C(C(O1)O)N)O)O)O; N[C@@H]1
    [C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O    		 2-amino-2-deoxy-alpha-D-mannopyranose;
    alpha-D-mannosamine;
    2-amino-2-deoxy-alpha-D-mannose;
    2-amino-2-deoxy-D-mannose;
    2-amino-2-deoxy-mannose
    11300 960 2 C16 H11 Cl N8 O2 S InChI=1S/C16H11ClN8O2S/c1
    -23-9-11(6-20-23)10-4-13-
    12(18-5-10)7-21-25(13)28(
    26,27)16-8-19-15-3-2-14(1
    7)22-24(15)16/h2-9H,1H3;
    SOZCWCPVKIINOB-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc3c(cnn3S(=O)(=O)c4cnc5n4nc
    (cc5)Cl)nc2; c1(cnn(c1)C)c2cnc3c(c2)n(nc
    3)S(c5n4nc(Cl)ccc4nc5)(=O)=O; Cn1cc(cn1)
    c2cnc3cnn(c3c2)[S](=O)(=O)c4cnc5ccc(Cl)n
    n45    		 1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)sulfonyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
    11301 961
    DB07294
    ZINC000002046792    		 2 C23 H26 F N O4 InChI=1S/C23H26FNO4/c1-22
    (2)9-10-23(3,4)16-11-13(5
    -7-15(16)22)19(26)20(27)2
    5-18-8-6-14(21(28)29)12-1
    7(18)24/h5-8,11-12,19,26H
    ,9-10H2,1-4H3,(H,25,27)(H
    ,28,29)/t19-/m0/s1;
    AANFHDFOMFRLLR-IBGZPJMESA-N    		 O=C(O)c1ccc(c(F)c1)NC(=O)C(O)c2ccc3c(c2)
    C(CCC3(C)C)(C)C; CC1(CCC(c2c1ccc(c2)[C@@
    H](C(=O)Nc3ccc(cc3F)C(=O)O)O)(C)C)C; CC1
    (C)CCC(C)(C)c2cc(ccc12)[CH](O)C(=O)Nc3cc
    c(cc3F)C(O)=O; CC1(CCC(c2c1ccc(c2)C(C(=O
    )Nc3ccc(cc3F)C(=O)O)O)(C)C)C; CC1(C)CCC(
    C)(C)c2cc(ccc12)[C@H](O)C(=O)Nc3ccc(cc3F
    )C(O)=O    		 3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5,6,7,8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID;
    BMS961
    11302 962
    ZINC000000393565    		 2 C8 H19 N O3 InChI=1S/C8H19NO3/c1-7(11
    )5-9(3-4-10)6-8(2)12/h7-8
    ,10-12H,3-6H2,1-2H3/t7-,8
    -/m0/s1;
    HHKUQCFQGCCLGA-YUMQZZPRSA-N    		 CC(CN(CCO)CC(C)O)O; C[C@H](O)CN(CCO)C[C@
    H](C)O; C[CH](O)CN(CCO)C[CH](C)O; C[C@@H
    ](CN(CCO)C[C@H](C)O)O    		 (2~{S})-1-[2-hydroxyethyl-[(2~{S})-2-oxidanylpropyl]amino]propan-2-ol
    11303 963
    CHEMBL5074753    		 1 C20 H20 N2 O5 InChI=1S/C20H20N2O5/c1-26
    -16-8-12(9-17(27-2)18(16)
    23)20(25)22-14-7-11-5-3-4
    -6-13(11)15(22)10-21-19(1
    4)24/h3-6,8-9,14-15,23H,7
    ,10H2,1-2H3,(H,21,24)/t14
    -,15-/m0/s1;
    JRZNNUGTWNEAQO-GJZGRUSLSA-N    		 COc1cc(cc(OC)c1O)C(=O)N2[C@H]3Cc4ccccc4[
    C@@H]2CNC3=O; COc1cc(cc(c1O)OC)C(=O)N2[C
    @H]3Cc4ccccc4[C@@H]2CNC3=O; COc1cc(cc(c1
    O)OC)C(=O)N2C3Cc4ccccc4C2CNC3=O; COc1cc(
    cc(OC)c1O)C(=O)N2[CH]3Cc4ccccc4[CH]2CNC3
    =O    		 (1R,9S)-13-(3,5-dimethoxy-4-oxidanyl-phenyl)carbonyl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
    11304 964
    ZINC000100032366    		 1 C19 H27 N5 O5 S2 InChI=1S/C19H27N5O5S2/c1-
    12(25)20-8-10-30-31-11-9-
    23-17(26)13-2-4-14(5-3-13
    )24-18(27)15-16(19(28)29)
    22-7-6-21-15/h6-7,13-14H,
    2-5,8-11H2,1H3,(H,20,25)(
    H,23,26)(H,24,27)(H,28,29
    )/t13-,14+;
    OMSKFAYIWROESZ-OKILXGFUSA-N    		 O=C(c1nccnc1C(=O)O)NC2CCC(C(=O)NCCSSCCNC
    (=O)C)CC2; CC(=O)NCCSSCCNC(=O)C1CCC(CC1)
    NC(=O)c2c(nccn2)C(=O)O; CC(=O)NCCSSCCNC(
    =O)[C@H]1CC[C@H](CC1)NC(=O)c2nccnc2C(O)=
    O; CC(=O)NCCSSCCNC(=O)[CH]1CC[CH](CC1)NC
    (=O)c2nccnc2C(O)=O    		 3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC ACID;
    SP7343-SP7964
    11305 965
    CHEMBL59030
    DB03791
    ZINC000003966253    		 6 C33 H31 Cl F3 N O3 InChI=1S/C33H31ClF3NO3/c3
    4-32-27(15-8-17-30(32)33(
    35,36)37)22-38(18-9-19-41
    -28-16-7-10-24(20-28)21-3
    1(39)40)23-29(25-11-3-1-4
    -12-25)26-13-5-2-6-14-26/
    h1-8,10-17,20,29H,9,18-19
    ,21-23H2,(H,39,40);
    NAXSRXHZFIBFMI-UHFFFAOYSA-N    		 Clc1c(cccc1CN(CCCOc2cc(ccc2)CC(=O)O)CC(c
    3ccccc3)c4ccccc4)C(F)(F)F; OC(=O)Cc1cccc
    (OCCCN(CC(c2ccccc2)c3ccccc3)Cc4cccc(c4Cl
    )C(F)(F)F)c1; c1ccc(cc1)C(CN(CCCOc2cccc(
    c2)CC(=O)O)Cc3cccc(c3Cl)C(F)(F)F)c4ccccc
    4; c1ccc(cc1)C(C[N@](CCCOc2cccc(c2)CC(=O
    )O)Cc3cccc(c3Cl)C(F)(F)F)c4ccccc4    		 [3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic acid
    11306 966 1 C35 H49 N O9 InChI=1S/C35H49NO9/c1-8-3
    6-17-32(18-40-3)14-13-23(
    42-5)35-22-15-33(39)24(43
    -6)16-34(45-19(2)37,27(31
    (35)36)29(44-7)30(32)35)2
    5(22)26(33)28(38)20-9-11-
    21(41-4)12-10-20/h9-12,22
    -27,29-31,39H,8,13-18H2,1
    -7H3/t22-,23+,24+,25-,26-
    ,27+,29-,30-,31-,32+,33+,
    34-,35+/m1/s1;
    YRECILNLFWZVRM-RVQAGUQOSA-N    		 CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C
    6C(=O)c7ccc(cc7)OC)O)OC)OC(=O)C)OC)OC)CO
    C; CCN1C[C]2(CC[CH](OC)[C]34[CH]5C[C]6(O
    )[CH](C[C](OC(C)=O)([CH]([CH](OC)[CH]23)
    [CH]14)[CH]5[CH]6C(=O)c7ccc(OC)cc7)OC)CO
    C; CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5
    C[C@]6(O)[C@H](C[C@](OC(C)=O)([C@@H]([C@
    @H](OC)[C@H]23)[C@@H]14)[C@H]5[C@@H]6C(=
    O)c7ccc(OC)cc7)OC)COC; CCN1C[C@@]2(CC[C@
    @H]([C@@]34[C@@H]2[C@@H]([C@@H]([C@H]31)
    [C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@@H
    ]6C(=O)c7ccc(cc7)OC)O)OC)OC(=O)C)OC)OC)C
    OC    		 [(1S,2R,3R,4R,5R,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate;
    Bulleyaconitine A
    11307 967
    ZINC000118230228    		 8 C12 H8 Br N3 O3 S3 InChI=1S/C12H8BrN3O3S3/c1
    3-10-5-14-12(21-10)15-11(
    17)16-22(18,19)9-6-20-8-4
    -2-1-3-7(8)9/h1-6H,(H2,14
    ,15,16,17);
    YVUPAWIDSNSGIT-UHFFFAOYSA-N    		 c1ccc2c(c1)c(cs2)S(=O)(=O)NC(=O)Nc3ncc(s
    3)Br; N(C(=O)Nc1sc(cn1)Br)S(c2csc3c2cccc
    3)(=O)=O; Brc1sc(NC(=O)N[S](=O)(=O)c2csc
    3ccccc23)nc1    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-1-benzothiophene-3-sulfonamide
    11308 968
    CHEMBL305785
    DB07295
    ZINC000002047504    		 1 C19 H13 N O6 InChI=1S/C19H13NO6/c21-12
    -9-8-11-4-3-7-16(14(11)10
    -12)20(17(22)19(25)26)15-
    6-2-1-5-13(15)18(23)24/h1
    -10,21H,(H,23,24)(H,25,26
    );
    IGOULVZYQKJJKC-UHFFFAOYSA-N    		 O=C(O)c1ccccc1N(c2c3c(ccc2)ccc(O)c3)C(=O
    )C(=O)O; c1ccc(c(c1)C(=O)O)N(c2cccc3c2cc
    (cc3)O)C(=O)C(=O)O; Oc1ccc2cccc(N(C(=O)C
    (O)=O)c3ccccc3C(O)=O)c2c1    		 2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALYL-AMINO]-BENZOIC ACID;
    COMPOUND 8B
    11309 969 1 C22 H18 O6 InChI=1S/C22H18O6/c1-4-22
    (3,27)15-9-14(24)16-10(2)
    8-12-18(21(16)28-15)20(26
    )17-11(19(12)25)6-5-7-13(
    17)23/h5-9,23,27H,4H2,1-3
    H3/t22-/m0/s1;
    SUGGWZIKECZBID-QFIPXVFZSA-N    		 CCC(C)(C1=CC(=O)c2c(cc3c(c2O1)C(=O)c4c(c
    ccc4O)C3=O)C)O; CC[C](C)(O)C1=CC(=O)c2c(
    C)cc3C(=O)c4cccc(O)c4C(=O)c3c2O1; CC[C@]
    (C)(O)C1=CC(=O)c2c(C)cc3C(=O)c4cccc(O)c4
    C(=O)c3c2O1; CCC(C1=CC(c4c(O1)c3C(=O)c2c
    (O)cccc2C(c3cc4C)=O)=O)(O)C; CC[C@@](C)(
    C1=CC(=O)c2c(cc3c(c2O1)C(=O)c4c(cccc4O)C
    3=O)C)O    		 11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
    11310 96A 10 C15 H18 Br N5 O5 S2 InChI=1S/C15H18BrN5O5S2/c
    1-8-5-13(27-10(8)3-4-26-2
    )28(24,25)21-15(23)20-12-
    7-9(16)6-11(18-12)19-14(1
    7)22/h5-7H,3-4H2,1-2H3,(H
    5,17,18,19,20,21,22,23);
    LBQKZXCDZYAHAH-UHFFFAOYSA-N    		 Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2cc(cc(n2
    )NC(=O)N)Br; N(C(=O)Nc1cc(cc(n1)NC(N)=O)
    Br)S(c2cc(c(CCOC)s2)C)(=O)=O; COCCc1sc(c
    c1C)[S](=O)(=O)NC(=O)Nc2cc(Br)cc(NC(N)=O
    )n2    		 N-{[4-bromo-6-(carbamoylamino)pyridin-2-yl]carbamoyl}-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
    11311 96B
    ZINC000001444851    		 2 C10 H13 N InChI=1S/C10H13N/c1-2-5-9
    (6-3-1)10-7-4-8-11-10/h1-
    3,5-6,10-11H,4,7-8H2/t10-
    /m1/s1;
    JUTDHSGANMHVIC-SNVBAGLBSA-N    		 c1ccc(cc1)[C@H]2CCCN2; C1CN[C@H](C1)c2cc
    ccc2; C1CN[CH](C1)c2ccccc2; c1ccc(cc1)C2
    CCCN2; N1C(CCC1)c2ccccc2    		 (2R)-2-phenylpyrrolidine
    11312 96C
    CHEMBL4295060    		 2 C21 H24 N2 O4 InChI=1S/C21H24N2O4/c1-6-
    27-16-9-7-14(8-10-16)17-1
    3-23(2)22-20(17)15-11-18(
    24-3)21(26-5)19(12-15)25-
    4/h7-13H,6H2,1-5H3;
    YWYCRTNRTJCKHS-UHFFFAOYSA-N    		 CCOc1ccc(cc1)c2cn(nc2c3cc(c(c(c3)OC)OC)O
    C)C; CCOc1ccc(cc1)c2cn(C)nc2c3cc(c(c(c3)
    OC)OC)OC; CCOc1ccc(cc1)c2cn(C)nc2c3cc(OC
    )c(OC)c(OC)c3    		 4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
    11313 96D 8 C13 H9 F2 N5 O4 S InChI=1S/C13H9F2N5O4S/c14
    -12(15)24-9-2-1-3-10(4-9)
    25(22,23)20-13(21)19-11-7
    -17-8(5-16)6-18-11/h1-4,6
    -7,12H,(H2,18,19,20,21);
    OWMYCUOZBLTFPG-UHFFFAOYSA-N    		 N(C(Nc1cnc(C#N)cn1)=O)S(c2cc(ccc2)OC(F)F
    )(=O)=O; c1cc(cc(c1)S(=O)(=O)NC(=O)Nc2cn
    c(cn2)C#N)OC(F)F; FC(F)Oc1cccc(c1)[S](=O
    )(=O)NC(=O)Nc2cnc(cn2)C#N    		 N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide
    11314 96E
    ZINC000004578728    		 2 C10 H23 N O2 InChI=1S/C10H23NO2/c1-2-6
    -11(8-10-13)7-4-3-5-9-12/
    h12-13H,2-10H2,1H3;
    XJBJEDGBRSPREH-UHFFFAOYSA-N    		 CCCN(CCCCCO)CCO; CCCN(CCO)CCCCCO 5-[2-hydroxyethyl(propyl)amino]pentan-1-ol
    11315 96F 1 C22 H20 O7 InChI=1S/C22H20O7/c1-4-22
    (3,29)15(25)9-14(24)16-10
    (2)8-12-18(20(16)27)21(28
    )17-11(19(12)26)6-5-7-13(
    17)23/h5-8,23,27,29H,4,9H
    2,1-3H3/t22-/m1/s1;
    GKTUDYUEHORVMC-JOCHJYFZSA-N    		 CC[C@@](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3
    cccc(O)c3C(=O)c2c1O; CCC(O)(C(CC(c3c(cc2
    C(=O)c1cccc(c1C(c2c3O)=O)O)C)=O)=O)C; CC
    [C](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc
    (O)c3C(=O)c2c1O; CCC(C)(C(=O)CC(=O)c1c(c
    c2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O; CC[C@]
    (C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(ccc
    c3O)C2=O)C)O    		 1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
    11316 96G 8 C15 H12 Br N3 O4 S3 InChI=1S/C15H12BrN3O4S3/c
    1-23-10-4-2-9(3-5-10)11-6
    -7-13(24-11)26(21,22)19-1
    4(20)18-15-17-8-12(16)25-
    15/h2-8H,1H3,(H2,17,18,19
    ,20);
    VEONXVUGUSCRAT-UHFFFAOYSA-N    		 COc1ccc(cc1)c2sc(cc2)[S](=O)(=O)NC(=O)Nc
    3sc(Br)cn3; COc1ccc(cc1)c2ccc(s2)S(=O)(=
    O)NC(=O)Nc3ncc(s3)Br; C(Nc1ncc(s1)Br)(NS
    (c2ccc(s2)c3ccc(cc3)OC)(=O)=O)=O    		 N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(4-methoxyphenyl)thiophene-2-sulfonamide
    11317 96H
    ZINC000100649866    		 1 C9 H21 N O3 InChI=1S/C9H21NO3/c1-7(11
    )4-10(5-8(2)12)6-9(3)13/h
    7-9,11-13H,4-6H2,1-3H3/t7
    -,8-,9-/m0/s1;
    SLINHMUFWFWBMU-CIUDSAMLSA-N    		 CC(CN(CC(C)O)CC(C)O)O; C[C@@H](CN(C[C@H]
    (C)O)C[C@H](C)O)O; C[C@H](O)CN(C[C@H](C)
    O)C[C@H](C)O; C[CH](O)CN(C[CH](C)O)C[CH]
    (C)O    		 Triisopropanolamine
    11318 96I 0 C22 H25 N7 O InChI=1S/C22H25N7O/c1-2-1
    6-17(12-23)21(27-19(20(26
    )30)14-6-4-3-5-7-14)28-22
    (18(16)13-24)29-10-8-15(2
    5)9-11-29/h3-7,15,19H,2,8
    -11,25H2,1H3,(H2,26,30)(H
    ,27,28)/t19-/m1/s1;
    KTLVWLAGCPGLOU-LJQANCHMSA-N    		 CCc1c(c(nc(c1C#N)N2CCC(CC2)N)N[C@H](c3cc
    ccc3)C(=O)N)C#N; CCc1c(C#N)c(N[C@@H](C(N
    )=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N; CCc1c
    (c(nc(c1C#N)N2CCC(CC2)N)NC(c3ccccc3)C(=O
    )N)C#N; NC(=O)C(Nc1nc(c(C#N)c(CC)c1C#N)N
    1CCC(N)CC1)c1ccccc1; CCc1c(C#N)c(N[CH](C
    (N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N    		 (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide
    11319 96J 4 C12 H12 Br N3 O3 S2 InChI=1S/C12H12BrN3O3S2/c
    1-7-4-3-5-9(6-7)21(18,19)
    16-12(17)14-11-10(13)8(2)
    15-20-11/h3-6H,1-2H3,(H2,
    14,16,17);
    VHHHRTHSENFAMN-UHFFFAOYSA-N    		 Cc1cccc(c1)S(=O)(=O)NC(=O)Nc2c(c(ns2)C)B
    r; Cc1cccc(c1)[S](=O)(=O)NC(=O)Nc2snc(C)
    c2Br; C(=O)(Nc1c(c(ns1)C)Br)NS(c2cc(C)cc
    c2)(=O)=O    		 N-[(4-bromo-3-methyl-1,2-thiazol-5-yl)carbamoyl]-3-methylbenzene-1-sulfonamide
    11320 96K
    ZINC000001648968    		 2 C12 H27 N O InChI=1S/C12H27NO/c1-3-9-
    13(10-4-2)11-7-5-6-8-12-1
    4/h14H,3-12H2,1-2H3;
    NGLYVCQIAOHIJE-UHFFFAOYSA-N    		 CCCN(CCC)CCCCCCO 6-dipropylamino-1-hexanol
    11321 96L
    CHEMBL5079885    		 1 C30 H39 F N8 O2 InChI=1S/C30H39FN8O2/c1-1
    7(2)25-26-21-9-7-6-8-19(2
    1)14-24(28(40)33-25)38(26
    )29(41)23-15-22(27-35-34-
    18(3)39(27)36-23)32-20-10
    -12-37(13-11-20)16-30(4,5
    )31/h6-9,15,17,20,24-26,3
    2H,10-14,16H2,1-5H3,(H,33
    ,40)/t24-,25+,26+/m0/s1;
    NGXAMXNWIHBLBN-JIMJEQGWSA-N    		 Cc1nnc2n1nc(cc2NC3CCN(CC3)CC(C)(C)F)C(=O
    )N4C5Cc6ccccc6C4C(NC5=O)C(C)C; Cc1nnc2n1
    nc(cc2NC3CCN(CC3)CC(C)(C)F)C(=O)N4[C@H]5
    Cc6ccccc6[C@@H]4[C@H](NC5=O)C(C)C; CC(C)
    [CH]1NC(=O)[CH]2Cc3ccccc3[CH]1N2C(=O)c4c
    c(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n4; CC(
    C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(
    =O)c4cc(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n
    4    		 (1R,9S,12R)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one
    11322 96M
    CHEMBL49120
    ZINC000001486219    		 1 C26 H27 Cl2 N5 O2 InChI=1S/C26H27Cl2N5O2/c1
    -4-33(5-2)13-14-35-19-11-
    9-18(10-12-19)30-26-29-16
    -17-15-20(25(34)32(3)24(1
    7)31-26)23-21(27)7-6-8-22
    (23)28/h6-12,15-16H,4-5,1
    3-14H2,1-3H3,(H,29,30,31);
    IFPPYSWJNWHOLQ-UHFFFAOYSA-N    		 CCN(CC)CCOc4ccc(Nc1ncc2c(n1)N(C(C(=C2)c3
    c(cccc3Cl)Cl)=O)C)cc4; CCN(CC)CCOc1ccc(c
    c1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4c(cccc4Cl)
    Cl)C; CCN(CC)CCOc1ccc(Nc2ncc3C=C(C(=O)N(
    C)c3n2)c4c(Cl)cccc4Cl)cc1    		 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
    11323 96N 1 C21 H22 N2 O2 InChI=1S/C21H22N2O2/c1-4-
    17-19(14(3)24)13(2)23-20(
    17)21(25)22-12-16-10-7-9-
    15-8-5-6-11-18(15)16/h5-1
    1,23H,4,12H2,1-3H3,(H,22,
    25);
    PDRFAPMZSRHWMA-UHFFFAOYSA-N    		 CCc1c(c([nH]c1C(=O)NCc2cccc3c2cccc3)C)C(
    =O)C; CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cc
    cc3ccccc23    		 4-ethanoyl-3-ethyl-5-methyl-~{N}-(naphthalen-1-ylmethyl)-1~{H}-pyrrole-2-carboxamide;
    XDM4
    11324 96O 1 C10 H17 N3 O6 InChI=1S/C10H17N3O6/c1-13
    -2-5(11-12-13)4-18-10-9(1
    7)8(16)7(15)6(3-14)19-10/
    h2,6-10,14-17H,3-4H2,1H3/
    t6-,7-,8+,9+,10+/m1/s1;
    GTGCGDYGALMCDQ-ZJDVBMNYSA-N    		 Cn1cc(nn1)COC2C(C(C(C(O2)CO)O)O)O; Cn1cc
    (CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)nn
    1; C2(C(C(C(OCc1nnn(C)c1)OC2CO)O)O)O; Cn
    1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[
    C@@H]2O)nn1; Cn1cc(nn1)CO[C@@H]2[C@H]([C
    @H]([C@@H]([C@H](O2)CO)O)O)O    		 (1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannopyranoside;
    (1-methyl-1H-1,2,3-triazol-4-yl)methyl alpha-D-mannoside;
    (1-methyl-1H-1,2,3-triazol-4-yl)methyl D-mannoside;
    (1-methyl-1H-1,2,3-triazol-4-yl)methyl mannoside
    11325 96P
    ZINC000098208613    		 4 C25 H20 F3 N O12 InChI=1S/C25H20F3NO12/c26
    -25(27,28)13-2-1-3-14(8-1
    3)41-24(38)29-9-15(40-23(
    37)12-6-18(32)21(35)19(33
    )7-12)10-39-22(36)11-4-16
    (30)20(34)17(31)5-11/h1-8
    ,15,30-35H,9-10H2,(H,29,3
    8)/t15-/m0/s1;
    OXWKLJPAKUDPJY-HNNXBMFYSA-N    		 Oc1cc(cc(O)c1O)C(=O)OC[CH](CNC(=O)Oc2ccc
    c(c2)C(F)(F)F)OC(=O)c3cc(O)c(O)c(O)c3; O
    c1cc(cc(O)c1O)C(=O)OC[C@H](CNC(=O)Oc2ccc
    c(c2)C(F)(F)F)OC(=O)c3cc(O)c(O)c(O)c3; c
    1cc(cc(c1)OC(=O)NC[C@@H](COC(=O)c2cc(c(c
    (c2)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)C(F)(F
    )F; c1cc(cc(c1)OC(=O)NCC(COC(=O)c2cc(c(c
    (c2)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)C(F)(F
    )F; FC(F)(F)c3cc(OC(=O)NCC(OC(=O)c1cc(O)
    c(O)c(O)c1)COC(=O)c2cc(O)c(O)c(O)c2)ccc3    		 (2S)-3-({[3-(trifluoromethyl)phenoxy]carbonyl}amino)propane-1,2-diyl bis(3,4,5-trihydroxybenzoate)
    11326 96Q
    CHEMBL4297467
    ZINC000253387914    		 3 C35 H29 F3 N4 O3 InChI=1S/C35H29F3N4O3/c36
    -28-9-7-24(8-10-28)30-19-
    26(23-3-5-25(6-4-23)34(44
    )42-15-13-35(37,38)14-16-
    42)17-27-18-29(45-33(27)3
    0)21-41-32(43)12-2-22-1-1
    1-31(39)40-20-22/h1-12,17
    -20H,13-16,21H2,(H2,39,40
    )(H,41,43)/b12-2+;
    MRFOPLWJZULAQD-SWGQDTFXSA-N    		 c1cc(ccc1c2cc3cc(oc3c(c2)c4ccc(cc4)F)CNC
    (=O)/C=C/c5ccc(nc5)N)C(=O)N6CCC(CC6)(F)F
    ; c1cc(ccc1c2cc3cc(oc3c(c2)c4ccc(cc4)F)C
    NC(=O)C=Cc5ccc(nc5)N)C(=O)N6CCC(CC6)(F)F
    ; Nc1ccc(C=CC(=O)NCc2oc3c(c2)cc(cc3c4ccc
    (F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1
    ; Nc1ccc(/C=C/C(=O)NCc2oc3c(c2)cc(cc3c4c
    cc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)c
    n1    		 (~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
    11327 96R 1 C12 H10 N4 O InChI=1S/C12H10N4O/c13-11
    -6-9(16-5-4-14-7-16)8-2-1
    -3-10(17)12(8)15-11/h1-7,
    17H,(H2,13,15);
    KIUKAVSOOCERDK-UHFFFAOYSA-N    		 Nc1cc(n2ccnc2)c3cccc(O)c3n1; c1cc2c(cc(n
    c2c(c1)O)N)n3ccnc3; c1ccc(c3c1c(n2ccnc2)
    cc(n3)N)O    		 2-amino-4-(1H-imidazol-1-yl)quinolin-8-ol
    11328 96S
    CHEMBL4757779    		 1 C20 H19 Cl2 N5 O2 InChI=1S/C20H19Cl2N5O2/c1
    -3-27-13(8-12-4-5-14(29-2
    )9-15(12)21)10-26(20(27)2
    8)11-18-23-16-6-7-17(22)2
    4-19(16)25-18/h4-7,9-10H,
    3,8,11H2,1-2H3,(H,23,24,2
    5);
    RDYREYRDYHMQKI-UHFFFAOYSA-N    		 Clc4c(CC=3N(C(=O)N(Cc2nc1c(nc(cc1)Cl)n2)
    C=3)CC)ccc(c4)OC; CCN1C(=CN(C1=O)Cc2[nH]
    c3ccc(nc3n2)Cl)Cc4ccc(cc4Cl)OC; CCN1C(=O
    )N(Cc2[nH]c3ccc(Cl)nc3n2)C=C1Cc4ccc(OC)c
    c4Cl    		 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one
    11329 96T 0 C29 H37 N2 O2 InChI=1S/C29H37N2O2/c1-28
    (2)22-12-5-7-14-24(22)30(
    18-10-20-32)26(28)16-9-17
    -27-29(3,4)23-13-6-8-15-2
    5(23)31(27)19-11-21-33/h5
    -9,12-17,32-33H,10-11,18-
    21H2,1-4H3/q+1;
    RABDLLNSNYDNIC-UHFFFAOYSA-N    		 CC1(c2ccccc2[N+](=C1C=CC=C3C(c4ccccc4N3C
    CCO)(C)C)CCCO)C; CC1(C)C(=CC=CC2=[N+](CC
    CO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14; CC1(
    c2ccccc2[N+](=C1/C=C/C=C\3/C(c4ccccc4N3C
    CCO)(C)C)CCCO)C; CC1(C)/C(=C/C=C/C2=[N+]
    (CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14    		 3-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol
    11330 96U 1 C12 H10 N4 O2 InChI=1S/C12H10N4O2/c13-1
    1-5-9(16-2-1-14-6-16)8-3-
    7(17)4-10(18)12(8)15-11/h
    1-6,17-18H,(H2,13,15);
    ORPCIQGKZXBLNN-UHFFFAOYSA-N    		 Nc1cc(n2ccnc2)c3cc(O)cc(O)c3n1; c1c(O)cc
    (c2c1c(cc(n2)N)n3cncc3)O; c1cn(cn1)c2cc(
    nc3c2cc(cc3O)O)N    		 2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol
    11331 96V
    CHEMBL4077529    		 6 C26 H32 N4 O2 InChI=1S/C26H32N4O2/c1-5-
    13-30-17-23(22-16-18(2)27
    -24(22)26(30)32)25(31)28(
    4)21-11-14-29(15-12-21)19
    (3)20-9-7-6-8-10-20/h5-10
    ,16-17,19,21,27H,1,11-15H
    2,2-4H3/t19-/m0/s1;
    WFCPQMAYBTUYAR-IBGZPJMESA-N    		 Cc1cc2c([nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(
    CC3)C(C)c4ccccc4)CC=C; c12C(=CN(C(c1nc(c
    2)C)=O)C\C=C)C(=O)N(C)C3CCN(CC3)C(c4cccc
    c4)C; C[CH](N1CCC(CC1)N(C)C(=O)C2=CN(CC=
    C)C(=O)c3[nH]c(C)cc23)c4ccccc4; Cc1cc2c(
    [nH]1)C(=O)N(C=C2C(=O)N(C)C3CCN(CC3)[C@@
    H](C)c4ccccc4)CC=C; C[C@H](N1CCC(CC1)N(C
    )C(=O)C2=CN(CC=C)C(=O)c3[nH]c(C)cc23)c4c
    cccc4    		 N,2-dimethyl-7-oxo-N-{1-[(1S)-1-phenylethyl]piperidin-4-yl}-6-(prop-2-en-1-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4- carboxamide;
    6-allyl-N,2-dimethyl-7-oxo-N-(1-(1-phenylethyl)piperidin-4-yl)-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
    11332 96X 1 C15 H14 N4 O2 InChI=1S/C15H14N4O2/c1-10
    (20)17-14-7-11(8-19-6-5-1
    6-9-19)12-3-2-4-13(21)15(
    12)18-14/h2-7,9,21H,8H2,1
    H3,(H,17,18,20);
    IZQWAALUGBLUAZ-UHFFFAOYSA-N    		 CC(=O)Nc1cc(c2cccc(c2n1)O)Cn3ccnc3; c1cc
    c(c2c1c(cc(n2)NC(=O)C)Cn3cncc3)O; CC(=O)
    Nc1cc(Cn2ccnc2)c3cccc(O)c3n1    		 N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide
    11333 96Y
    CHEMBL4076913    		 1 C21 H19 F2 N7 InChI=1S/C21H19F2N7/c1-13
    -8-25-12-18(28-13)17-7-19
    -14(9-26-17)10-27-30(19)2
    0-4-2-3-16(29-20)15-11-24
    -6-5-21(15,22)23/h2-4,7-1
    0,12,15,24H,5-6,11H2,1H3/
    t15-/m1/s1;
    OIZRMKSUYVZCDN-OAHLLOKOSA-N    		 Cc1cncc(n1)c2cc3n(ncc3cn2)c4cccc(n4)[C@H
    ]5CNCCC5(F)F; c2c1n(ncc1cnc2c3nc(C)cnc3)
    c5cccc(C4C(CCNC4)(F)F)n5; Cc1cncc(n1)c2c
    c3c(cn2)cnn3c4cccc(n4)[C@H]5CNCCC5(F)F;
    Cc1cncc(n1)c2cc3c(cn2)cnn3c4cccc(n4)C5CN
    CCC5(F)F; Cc1cncc(n1)c2cc3n(ncc3cn2)c4cc
    cc(n4)[CH]5CNCCC5(F)F    		 1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine
    11334 96Z 4 C13 H15 N O2 InChI=1S/C13H15NO2/c14-12
    (13(15)16)8-10-7-6-9-4-2-
    1-3-5-11(9)10/h2-6,12H,1,
    7-8,14H2,(H,15,16)/t12-/m
    0/s1;
    HICXVJKDDWMICV-LBPRGKRZSA-N    		 N[C@@H](CC1=C2C=CCC=CC2=CC1)C(O)=O; C1C=
    CC2=CCC(=C2C=C1)CC(C(=O)O)N; C1C=CC2=CCC
    (=C2C=C1)C[C@@H](C(=O)O)N; N[CH](CC1=C2C
    =CCC=CC2=CC1)C(O)=O    		 (2~{S})-2-azanyl-3-(2,6-dihydroazulen-1-yl)propanoic acid
    11335 970
    CHEMBL429023
    DB11457
    ZINC000003860715    		 36 C23 H22 O6 InChI=1S/C23H22O6/c1-11(2
    )16-8-14-15(28-16)6-5-12-
    22(24)21-13-7-18(25-3)19(
    26-4)9-17(13)27-10-20(21)
    29-23(12)14/h5-7,9,16,20-
    21H,1,8,10H2,2-4H3/t16-,2
    0-,21+/m1/s1;
    JUVIOZPCNVVQFO-HBGVWJBISA-N    		 CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(
    cc5[C@@H]4C3=O)OC)OC)O1; COc1cc2OC[C@H]3
    Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C
    (C)=C; c3c4C(=O)C5c1c(cc(c(OC)c1)OC)OCC5
    Oc4c2CC(C(\C)=C)Oc2c3; CC(=C)C1Cc2c(ccc3
    c2OC4COc5cc(c(cc5C4C3=O)OC)OC)O1; COc1cc
    2OC[CH]3Oc4c5C[CH](Oc5ccc4C(=O)[CH]3c2cc
    1OC)C(C)=C    		 (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one
    11336 971
    CHEMBL3918297    		 1 C20 H24 N8 O InChI=1S/C20H24N8O/c1-26-
    9-10-28(13-19(26)29)18-11
    -14-16(12-22-18)24-25-20(
    14)15-3-2-4-17(23-15)27-7
    -5-21-6-8-27/h2-4,11-12,2
    1H,5-10,13H2,1H3,(H,24,25
    );
    WPAGZAPRFWIYJS-UHFFFAOYSA-N    		 CN1CCN(CC1=O)c2cc3c(cn2)[nH]nc3c4cccc(n4
    )N5CCNCC5; CN1CCN(CC1=O)c2cc3c([nH]nc3c4
    cccc(n4)N5CCNCC5)cn2; C5(CN(c1ncc2c(c1)c
    (nn2)c3cccc(n3)N4CCNCC4)CCN5C)=O    		 1-methyl-4-{3-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl}piperazin-2-one;
    Cpd1
    11337 972
    CHEMBL62492
    DB02989
    ZINC000005882031    		 1 C18 H19 Cl N4 O2 InChI=1S/C18H19ClN4O2/c1-
    9(2)8-25-15-5-3-4-10(16(1
    5)24)18-22-13-6-11(17(20)
    21)12(19)7-14(13)23-18/h3
    -7,9,24H,8H2,1-2H3,(H3,20
    ,21)(H,22,23);
    RTSLVPMQUZXPBZ-UHFFFAOYSA-N    		 CC(C)COc1cccc(c1[O-])c2[nH]c3cc(c(cc3n2)
    C(=[NH2+])N)Cl; [O-]c3c(OCC(C)C)cccc3c2n
    c1cc(c(Cl)cc1n2)\C(=[NH2+])N; CC(C)COc1c
    ccc(c1[O-])c2[nH]c3cc(Cl)c(cc3n2)C(N)=[N
    H2+]    		 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE;
    CRA_10972
    11338 973
    CHEMBL197865
    DB07296
    ZINC000028565517    		 1 C21 H13 Cl O3 InChI=1S/C21H13ClO3/c22-1
    6-10-8-14(9-11-16)19-20(2
    3)18(25-21(19)24)12-15-6-
    3-5-13-4-1-2-7-17(13)15/h
    1-12,23H/b18-12-;
    PLGHLEBIWUQEPR-PDGQHHTCSA-N    		 c1ccc2c(c1)cccc2C=C3C(=C(C(=O)O3)c4ccc(c
    c4)Cl)O; c1ccc2c(c1)cccc2\C=C/3\C(=C(C(=
    O)O3)c4ccc(cc4)Cl)O; OC1=C(C(=O)OC1=Cc2c
    ccc3ccccc23)c4ccc(Cl)cc4; OC/1=C(C(=O)OC
    /1=C/c2cccc3ccccc23)c4ccc(Cl)cc4; O=C2O/
    C(C(O)=C2c1ccc(Cl)cc1)=C\c4c3ccccc3ccc4    		 (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE
    11339 974 1 C28 H27 F2 N6 O5 InChI=1S/C28H26F2N6O5/c1-
    35-11-9-33-25(35)16-4-2-6
    -18(12-16)40-26-21(29)23(
    36-10-3-5-17(14-36)28(38)
    39)22(30)27(34-26)41-20-1
    3-15(24(31)32)7-8-19(20)3
    7/h2,4,6-9,11-13,17,37H,3
    ,5,10,14H2,1H3,(H3,31,32)
    (H,38,39)/p+1/t17-/m1/s1;
    PSJQZXADHMZXED-QGZVFWFLSA-O    		 Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N
    )=N)c(F)c(N5CCC[C@H](C5)C(O)=O)c3F)c2; F
    c4c(c(F)c(Oc1cc(C(=[N@H])N)ccc1O)[nH+]c4
    Oc3cc(c2nccn2C)ccc3)N5CC(C(=O)O)CCC5; Cn
    1ccnc1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(
    ccc4O)C(=N)N)F)N5CCCC(C5)C(=O)O)F; Cn1cc
    nc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c
    (F)c(N5CCC[CH](C5)C(O)=O)c3F)c2; Cn1ccnc
    1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(ccc4O
    )C(=N)N)F)N5CCC[C@H](C5)C(=O)O)F    		 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY] PYRIDIN-4-YL]PIPERIDINE-3-CARBOXYLIC ACID;
    ZK-806974
    11340 975
    CHEMBL1950045
    DB12771
    ZINC000002379217    		 36 C8 H10 O3 InChI=1S/C8H10O3/c9-4-3-6
    -1-2-7(10)8(11)5-6/h1-2,5
    ,9-11H,3-4H2;
    JUUBCHWRXWPFFH-UHFFFAOYSA-N    		 OCCc1ccc(O)c(O)c1; c1cc(c(cc1CCO)O)O 4-(2-hydroxyethyl)benzene-1,2-diol
    11341 976
    CHEMBL1230654
    ZINC000058638718    		 1 C21 H20 Cl N O2 InChI=1S/C21H20ClNO2/c1-3
    -7-16(21(24)25)19-13(2)23
    -18-11-10-15(22)12-17(18)
    20(19)14-8-5-4-6-9-14/h4-
    6,8-12,16H,3,7H2,1-2H3,(H
    ,24,25)/t16-/m0/s1;
    XRPUJSGGRFQZPJ-INIZCTEOSA-N    		 CCC[C@@H](c1c(nc2ccc(cc2c1c3ccccc3)Cl)C)
    C(=O)O; CCCC(c1c(nc2ccc(cc2c1c3ccccc3)Cl
    )C)C(=O)O; CCC[CH](C(O)=O)c1c(C)nc2ccc(C
    l)cc2c1c3ccccc3; CCC[C@H](C(O)=O)c1c(C)n
    c2ccc(Cl)cc2c1c3ccccc3    		 (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid
    11342 977
    CHEMBL37387
    DB04168
    ZINC000016051409    		 1 C10 H8 Br N3 O InChI=1S/C10H8BrN3O/c11-7
    -8(6-4-2-1-3-5-6)13-10(12
    )14-9(7)15/h1-5H,(H3,12,1
    3,14,15);
    CIUUIPMOFZIWIZ-UHFFFAOYSA-N    		 Nc1nc(O)c(Br)c(n1)c2ccccc2; c1ccc(cc1)c2
    c(c(nc(n2)N)O)Br; Brc2c(O)nc(nc2c1ccccc1
    )N    		 2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL
    11343 978
    ZINC000000722517    		 3 C19 H15 N3 O5 InChI=1S/C19H15N3O5/c1-12
    -3-2-4-13(11-12)18(23)20-
    14-5-7-15(8-6-14)21-19(24
    )16-9-10-17(27-16)22(25)2
    6/h2-11H,1H3,(H,20,23)(H,
    21,24);
    OXXRGXDESPEXMI-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3oc(cc3)[N
    ](=O)=O)cc2; Cc1cccc(c1)C(=O)Nc2ccc(cc2)
    NC(=O)c3ccc(o3)N(=O)=O    		 ~{N}-[4-[(3-methylphenyl)carbonylamino]phenyl]-5-nitro-furan-2-carboxamide
    11344 979
    CHEMBL247272
    DB07297
    ZINC000023359501    		 1 C24 H25 N5 O InChI=1S/C24H25N5O/c1-3-7
    -18(8-4-1)20-21-23(26-13-
    16-29-14-11-25-12-15-29)2
    7-17-28-24(21)30-22(20)19
    -9-5-2-6-10-19/h1-10,17,2
    5H,11-16H2,(H,26,27,28);
    PTILEOLOGGMFCS-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCN5CC
    NCC5; n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4
    )NCCN5CCNCC5; C1CN(CCN1)CCNc2ncnc3oc(c4c
    cccc4)c(c5ccccc5)c23    		 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE;
    FURANOPYRIDIMIDINE 1
    11345 97A
    CHEMBL4088914    		 1 C14 H13 F3 N2 O2 InChI=1S/C14H13F3N2O2/c1-
    2-11-12(20)6-13(21)19(11)
    9-4-3-8(7-18)10(5-9)14(15
    ,16)17/h3-5,11-12,20H,2,6
    H2,1H3/t11-,12-/m0/s1;
    LJQBTMVNFWIQQC-RYUDHWBXSA-N    		 C1(CC(N(C1CC)c2ccc(C#N)c(C(F)(F)F)c2)=O)
    O; CC[C@H]1[C@@H](O)CC(=O)N1c2ccc(C#N)c(
    c2)C(F)(F)F; CC[C@H]1[C@H](CC(=O)N1c2ccc
    (c(c2)C(F)(F)F)C#N)O; CCC1C(CC(=O)N1c2cc
    c(c(c2)C(F)(F)F)C#N)O; CC[CH]1[CH](O)CC(
    =O)N1c2ccc(C#N)c(c2)C(F)(F)F    		 4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
    11346 97B
    ZINC000039280063    		 3 C30 H25 Cl F2 N6 O InChI=1S/C30H25ClF2N6O/c1
    -38-11-13-39(14-12-38)29(
    40)18-5-8-21(9-6-18)36-30
    -35-17-19-16-34-28(26-24(
    32)3-2-4-25(26)33)23-15-2
    0(31)7-10-22(23)27(19)37-
    30/h2-10,15,17H,11-14,16H
    2,1H3,(H,35,36,37);
    SEYRFEUDBMZPCH-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2ccc(cc2)Nc3ncc4c(n3)-c
    5ccc(cc5C(=NC4)c6c(cccc6F)F)Cl; CN1CCN(C
    C1)C(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5c4
    n3)c6c(F)cccc6F)cc2; O=C(N1CCN(C)CC1)c6c
    cc(Nc4nc3c2ccc(Cl)cc2C(=NCc3cn4)c5c(F)cc
    cc5F)cc6    		 9-chloro-7-(2,6-difluorophenyl)-N-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}-5H-pyrimido[5,4-d][2]benzazepin-2-amine
    11347 97C 0 C13 H26 O4 InChI=1S/C13H26O4/c1-3-5-
    8-13(15)17-11-10-16-9-6-7
    -12(14)4-2/h12,14H,3-11H2
    ,1-2H3/t12-/m1/s1;
    YLPZLGOYSCHQFQ-GFCCVEGCSA-N    		 CCCCC(=O)OCCOCCC[C@@H](CC)O; CCCCC(=O)OC
    COCCC[C@H](O)CC; O=C(OCCOCCCC(O)CC)CCCC;
    CCCCC(=O)OCCOCCCC(CC)O; CCCCC(=O)OCCOCC
    C[CH](O)CC    		 2-{[(4R)-4-hydroxyhexyl]oxy}ethyl pentanoate
    11348 97E
    CHEMBL4064869    		 1 C26 H15 Cl N8 O InChI=1S/C26H15ClN8O/c27-
    19-3-1-2-4-22(19)35-24(32
    -33-25(35)20-11-12-29-15-
    30-20)17-6-8-18(9-7-17)34
    -23-10-5-16(14-28)13-21(2
    3)31-26(34)36/h1-13,15H,(
    H,31,36);
    GQOVEMXVWLBEGU-UHFFFAOYSA-N    		 c1ccc(c(c1)n2c(nnc2c3ccncn3)c4ccc(cc4)N5
    c6ccc(cc6NC5=O)C#N)Cl; Clc1ccccc1n2c(nnc
    2c3ccncn3)c4ccc(cc4)N5C(=O)Nc6cc(ccc56)C
    #N    		 1-[4-[4-(2-chlorophenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]phenyl]-2-oxidanylidene-3~{H}-benzimidazole-5-carbonitrile
    11349 97F 1 C21 H20 N6 O2 InChI=1S/C21H20N6O2/c1-13
    (20(22)28)23-18-12-17(26-
    27-14(2)24-25-21(18)27)16
    -10-6-7-11-19(16)29-15-8-
    4-3-5-9-15/h3-13,23H,1-2H
    3,(H2,22,28)/t13-/m1/s1;
    KJEVFPWGGUKRKQ-CYBMUJFWSA-N    		 C[C@@H](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4cc
    ccc4)C(N)=O; Cc1nnc2n1nc(cc2NC(C)C(=O)N)
    c3ccccc3Oc4ccccc4; Cc1nnc2n1nc(cc2N[C@H]
    (C)C(=O)N)c3ccccc3Oc4ccccc4; C[CH](Nc1cc
    (nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O    		 (2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide
    11350 97H 2 C14 H11 N3 O InChI=1S/C14H11N3O/c15-10
    -5-3-4-9(8-10)13-16-12-7-
    2-1-6-11(12)14(18)17-13/h
    1-8H,15H2,(H,16,17,18);
    XFJCGKHZUPJWNT-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=N2)c3cccc(c3)N; Nc1c
    ccc(c1)C2=Nc3ccccc3C(=O)N2    		 2-(3-aminophenyl)-3~{H}-quinazolin-4-one
    11351 97I
    CHEMBL3634637
    ZINC000085531672    		 1 C30 H52 O4 InChI=1S/C30H52O4/c1-18(2
    )10-9-13-30(8,34)19-11-15
    -28(6)24(19)20(31)16-22-2
    7(5)14-12-23(33)26(3,4)25
    (27)21(32)17-29(22,28)7/h
    10,19-25,31-34H,9,11-17H2
    ,1-8H3/t19-,20+,21-,22+,2
    3-,24-,25-,27+,28+,29+,30
    +/m0/s1;
    SHCBCKBYTHZQGZ-DLHMIPLTSA-N    		 CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC
    (C4(C)C)O)C)O)C)O)C)O)C; CC(C)=CCC[C@@](
    C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@
    @H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@
    @H](O)C[C@@]23C; CC(=CCC[C@](C)([C@H]1CC
    [C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H
    ]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)
    O)C)O)C; CC(C)=CCC[C](C)(O)[CH]1CC[C]2(C
    )[CH]1[CH](O)C[CH]3[C]4(C)CC[CH](O)C(C)(
    C)[CH]4[CH](O)C[C]23C    		 (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
    11352 97K 2 C15 H10 N4 O InChI=1S/C15H10N4O/c20-15
    -11-3-1-2-4-13(11)17-14(1
    8-15)9-5-6-12-10(7-9)8-16
    -19-12/h1-8H,(H,16,19)(H,
    17,18,20);
    VEKANGQPHIRFNR-UHFFFAOYSA-N    		 O=C1NC(=Nc2ccccc12)c3ccc4n[nH]cc4c3; c1c
    cc2c(c1)C(=O)NC(=N2)c3ccc4c(c3)c[nH]n4    		 2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one
    11353 97L
    CHEMBL5090360    		 1 C22 H16 N6 O S InChI=1S/C22H16N6OS/c1-28
    -20(21-16(9-23)13-4-2-3-5
    -19(13)30-21)17(11-25-28)
    12-6-7-14-15(8-12)18(10-2
    4)26-27-22(14)29/h2-8,11H
    ,10,24H2,1H3,(H,27,29);
    RDTXSYQRBOBLFV-UHFFFAOYSA-N    		 Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4sc5cc
    ccc5c4C#N; Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3
    =O)CN)c4c(c5ccccc5s4)C#N; O=C1NN=C(CN)c2
    cc(ccc12)c1cnn(C)c1c1sc2ccccc2c1C#N    		 (2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile
    11354 97M
    ZINC000032840895    		 4 C19 H36 O4 InChI=1S/C19H36O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-19(22)23-17-18(21)16
    -20/h7-8,18,20-21H,2-6,9-
    17H2,1H3/b8-7-/t18-/m1/s1;
    KVYUBFKSKZWZSV-JTHGQSKGSA-N    		 CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)CO; CCC
    CCC[C@H]=[C@H]CCCCCCCC(=O)OCC(CO)O; CCCC
    CCC=CCCCCCCCC(=O)OCC(CO)O; CCCCCCC=CCCCC
    CCCC(=O)OC[CH](O)CO; CCCCCC/C=C\CCCCCCCC
    (=O)OC[C@@H](CO)O    		 (2R)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
    11355 97N
    ZINC000032840893    		 9 C19 H36 O4 InChI=1S/C19H36O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-19(22)23-17-18(21)16
    -20/h7-8,18,20-21H,2-6,9-
    17H2,1H3/b8-7-/t18-/m0/s1;
    KVYUBFKSKZWZSV-ZEVQVBBLSA-N    		 CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO; CC
    CCCCC=CCCCCCCCC(=O)OCC(CO)O; CCCCCC/C=C\
    CCCCCCCC(=O)OC[C@H](CO)O; CCCCCCC=CCCCCC
    CCC(=O)OC[CH](O)CO; CCCCCC\C=C/CCCCCCCC(
    =O)OCC(O)CO    		 (2S)-2,3-dihydroxypropyl (9Z)-hexadec-9-enoate
    11356 97O
    CHEMBL4438836    		 1 C21 H22 N2 O4 InChI=1S/C21H22N2O4/c1-24
    -13-7-5-12(6-8-13)19-18-1
    5-11-17(25-2)21(27-4)20(2
    6-3)14(15)9-10-16(18)22-2
    3-19/h5-8,11H,9-10H2,1-4H
    3,(H,22,23);
    LOJZGYGSTOWCFA-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c-3c(n[nH]2)CCc4c3cc(c(c4O
    C)OC)OC; COc1ccc(cc1)c2[nH]nc3CCc4c(OC)c
    (OC)c(OC)cc4c23    		 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole
    11357 97Q
    CHEMBL1312885
    ZINC000008830538    		 1 C11 H5 F6 N O InChI=1S/C11H5F6NO/c12-10
    (13,14)6-3-1-2-5-7(19)4-8
    (11(15,16)17)18-9(5)6/h1-
    4H,(H,18,19);
    JIWHKBAFGFPZKM-UHFFFAOYSA-N    		 c1cc2c(cc(nc2c(c1)C(F)(F)F)C(F)(F)F)O; O
    c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F    		 2,8-bis(trifluoromethyl)quinolin-4-ol
    11358 97S
    CHEMBL5198634    		 1 C19 H18 Cl N5 O InChI=1S/C19H18ClN5O/c1-4
    -22-17-11(2)19(26)25(3)16
    -6-5-12(9-13(16)17)24-15-
    7-8-23-18(20)14(15)10-21/
    h5-9,22H,4H2,1-3H3,(H,23,
    24);
    AAVLXLCJTOLPIR-UHFFFAOYSA-N    		 CCNC1=C(C)C(=O)N(C)c2ccc(Nc3ccnc(Cl)c3C#
    N)cc12; CCNC1=C(C(=O)N(c2c1cc(cc2)Nc3ccn
    c(c3C#N)Cl)C)C    		 2-chloranyl-4-[[4-(ethylamino)-1,3-dimethyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile
    11359 97T
    CHEMBL2148101
    ZINC000100011276    		 2 C9 H7 N O2 InChI=1S/C9H7NO2/c11-8-4-
    2-1-3-7(8)9-5-6-10-12-9/h
    1-6,11H;
    DBDXTIAEVFSDNN-UHFFFAOYSA-N    		 Oc1ccccc1c2oncc2; c1ccc(c(c1)c2ccno2)O 2-(1,2-oxazol-5-yl)phenol
    11360 97U
    CHEMBL589366
    ZINC000003861782    		 24 C20 H18 Cl N O6 InChI=1S/C20H18ClNO6/c1-1
    0-7-12-14(21)9-13(17(23)1
    6(12)20(27)28-10)18(24)22
    -15(19(25)26)8-11-5-3-2-4
    -6-11/h2-6,9-10,15,23H,7-
    8H2,1H3,(H,22,24)(H,25,26
    )/t10-,15+/m1/s1;
    RWQKHEORZBHNRI-BMIGLBTASA-N    		 CC1Cc2c(cc(c(c2C(=O)O1)O)C(=O)NC(Cc3cccc
    c3)C(=O)O)Cl; C[C@@H]1Cc2c(Cl)cc(c(O)c2C
    (=O)O1)C(=O)N[C@@H](Cc3ccccc3)C(O)=O; C[
    CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](
    Cc3ccccc3)C(O)=O; C[C@@H]1Cc2c(cc(c(c2C(
    =O)O1)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)Cl    		 (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid
    11361 97V
    CHEMBL4758265    		 6 C29 H31 N7 O4 S InChI=1S/C29H31N7O4S/c1-4
    1(39,40)26-9-5-8-24(18-26
    )30-29(38)36(25-16-14-22(
    15-17-25)21-6-3-2-4-7-21)
    19-20-10-12-23(13-11-20)2
    7(37)31-28-32-34-35-33-28
    /h5,8-18,21H,2-4,6-7,19H2
    ,1H3,(H,30,38)(H2,31,32,3
    3,34,35,37);
    PPTKULJUDJWTSA-UHFFFAOYSA-N    		 CS(=O)(=O)c1cccc(c1)NC(=O)N(Cc2ccc(cc2)C
    (=O)Nc3[nH]nnn3)c4ccc(cc4)C5CCCCC5; CS(c
    1cccc(c1)NC(=O)N(Cc2ccc(cc2)C(=O)Nc3nnnn
    3)c4ccc(cc4)C5CCCCC5)(=O)=O; C[S](=O)(=O
    )c1cccc(NC(=O)N(Cc2ccc(cc2)C(=O)Nc3[nH]n
    nn3)c4ccc(cc4)C5CCCCC5)c1    		 4-{[(4-cyclohexylphenyl){[3-(methylsulfonyl)phenyl]carbamoyl}amino]methyl}-N-(1H-tetrazol-5-yl)benzamide
    11362 97W
    CHEMBL1335144
    ZINC000008577701    		 1 C10 H6 F3 N O InChI=1S/C10H6F3NO/c11-10
    (12,13)6-1-2-7-8(5-6)14-4
    -3-9(7)15/h1-5H,(H,14,15);
    OWPLFJSQLPTCHS-UHFFFAOYSA-N    		 c1cc2c(ccnc2cc1C(F)(F)F)O; Oc1ccnc2cc(cc
    c12)C(F)(F)F    		 7-(trifluoromethyl)quinolin-4-ol
    11363 97X
    CHEMBL5094637    		 1 C24 H18 N6 O InChI=1S/C24H18N6O/c1-30-
    23(17-8-6-14-4-2-3-5-16(1
    4)20(17)11-25)21(13-27-30
    )15-7-9-18-19(10-15)22(12
    -26)28-29-24(18)31/h2-10,
    13H,12,26H2,1H3,(H,29,31);
    KRKVZAJFLCDWPU-UHFFFAOYSA-N    		 N#Cc1c2ccccc2ccc1c1n(C)ncc1c1ccc2C(=O)NN
    =C(CN)c2c1; Cn1c(c(cn1)c2ccc3c(c2)C(=NNC
    3=O)CN)c4ccc5ccccc5c4C#N; Cn1ncc(c2ccc3C
    (=O)NN=C(CN)c3c2)c1c4ccc5ccccc5c4C#N    		 (2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile
    11364 97Y
    CHEMBL3648185
    ZINC000096170591    		 9 C26 H28 F3 N5 O3 InChI=1S/C26H28F3N5O3/c1-
    25(2)11-18(12-25)23(16-3-
    5-17(6-4-16)24(37)30-10-9
    -22(35)36)33-19-7-8-21(31
    -13-19)34-14-20(32-15-34)
    26(27,28)29/h3-8,13-15,18
    ,23,33H,9-12H2,1-2H3,(H,3
    0,37)(H,35,36)/t23-/m0/s1;
    MYZIDYJMNWEJMC-QHCPKHFHSA-N    		 CC1(C)CC(C1)[CH](Nc2ccc(nc2)n3cnc(c3)C(F
    )(F)F)c4ccc(cc4)C(=O)NCCC(O)=O; CC1(C)CC
    (C1)[C@@H](Nc2ccc(nc2)n3cnc(c3)C(F)(F)F)
    c4ccc(cc4)C(=O)NCCC(O)=O; CC1(CC(C1)C(c2
    ccc(cc2)C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(n
    c4)C(F)(F)F)C; CC1(CC(C1)[C@H](c2ccc(cc2
    )C(=O)NCCC(=O)O)Nc3ccc(nc3)n4cc(nc4)C(F)
    (F)F)C; C(Nc1cnc(cc1)n2cc(C(F)(F)F)nc2)(
    C3CC(C)(C)C3)c4ccc(cc4)C(=O)NCCC(O)=O    		 N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine
    11365 97Z 2 C18 H17 N3 O2 InChI=1S/C18H17N3O2/c22-1
    8-15-3-1-2-4-16(15)19-17(
    20-18)13-5-7-14(8-6-13)21
    -9-11-23-12-10-21/h1-8H,9
    -12H2,(H,19,20,22);
    PMAAMDFJMLGNBG-UHFFFAOYSA-N    		 O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOCC4; c
    1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)N4CCOCC4    		 2-[4-morpholin-4-yl]-3,4-dihydroquinazolin-4-one
    11366 98 0 C10 H12 N2 O InChI=1S/C10H12N2O/c1-7-6
    -10(13)12-9-5-3-2-4-8(9)1
    1-7/h2-5,7,11H,6H2,1H3,(H
    ,12,13)/t7-/m1/s1;
    BBPWQLMHOSRDMA-SSDOTTSWSA-N    		 CC1CC(=O)Nc2ccccc2N1; CC1Nc2c(NC(C1)=O)c
    ccc2; C[CH]1CC(=O)Nc2ccccc2N1; C[C@@H]1C
    C(=O)Nc2ccccc2N1    		 (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
    11367 980
    CHEMBL1922094
    DB12180
    ZINC000059224388    		 1 C23 H30 N8 O3 S InChI=1S/C23H30N8O3S/c1-1
    4-17(13-29-3-5-31(6-4-29)
    22(33)15(2)32)35-19-18(14
    )27-20(16-11-25-23(24)26-
    12-16)28-21(19)30-7-9-34-
    10-8-30/h11-12,15,32H,3-1
    0,13H2,1-2H3,(H2,24,25,26
    )/t15-/m0/s1;
    YOVVNQKCSKSHKT-HNNXBMFYSA-N    		 Cc1c(sc2c1nc(nc2N3CCOCC3)c4cnc(nc4)N)CN5
    CCN(CC5)C(=O)C(C)O; C[C@H](O)C(=O)N1CCN(
    CC1)Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOC
    C5; C[CH](O)C(=O)N1CCN(CC1)Cc2sc3c(nc(nc
    3c2C)c4cnc(N)nc4)N5CCOCC5; O=C(N1CCN(CC1
    )Cc3sc2c(nc(nc2c3C)c4cnc(nc4)N)N5CCOCC5)
    C(O)C; Cc1c(sc2c1nc(nc2N3CCOCC3)c4cnc(nc
    4)N)CN5CCN(CC5)C(=O)[C@H](C)O    		 (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one
    11368 981
    CHEMBL3609326
    ZINC000095930185    		 1 C25 H23 Cl2 F N6 O InChI=1S/C25H23Cl2FN6O/c1
    -2-34-23-15(11-19(24(34)3
    5)18-5-3-16(26)12-20(18)2
    7)14-30-25(32-23)31-17-4-
    6-22(21(28)13-17)33-9-7-2
    9-8-10-33/h3-6,11-14,29H,
    2,7-10H2,1H3,(H,30,31,32);
    DHKFOIHIUYFSOF-UHFFFAOYSA-N    		 CCN1C(=O)C(=Cc2cnc(Nc3ccc(N4CCNCC4)c(F)c
    3)nc12)c5ccc(Cl)cc5Cl; CCN1c2c(cnc(n2)Nc
    3ccc(c(c3)F)N4CCNCC4)C=C(C1=O)c5ccc(cc5C
    l)Cl; c1(ccc(c(c1)Cl)C=2C(=O)N(c3c(C=2)c
    nc(n3)Nc5cc(F)c(N4CCNCC4)cc5)CC)Cl    		 6-(2,4-dichlorophenyl)-8-ethyl-2-{[3-fluoro-4-(piperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
    11369 982
    DB07298
    ZINC000014954936    		 1 C10 H7 N O5 S InChI=1S/C10H7NO5S/c12-6(
    13)4-16-7-5-2-1-3-11-9(5)
    17-8(7)10(14)15/h1-3H,4H2
    ,(H,12,13)(H,14,15);
    JGZSWLHKOMFYHS-UHFFFAOYSA-N    		 OC(=O)COc1c(sc2ncccc12)C(O)=O; c1cc2c(c(
    sc2nc1)C(=O)O)OCC(=O)O; O=C(O)COc1c2cccn
    c2sc1C(=O)O    		 3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID
    11370 983
    ZINC000058626781    		 3 C31 H40 N3 O8 P S InChI=1S/C31H40N3O8PS/c1-
    22(2)29(43(38,39)20-28(30
    (35)36)26-15-9-14-25(16-2
    6)18-32)34-44(40,41)21-27
    (17-23-10-5-3-6-11-23)33-
    31(37)42-19-24-12-7-4-8-1
    3-24/h3-16,22,27-29,34H,1
    7-21,32H2,1-2H3,(H,33,37)
    (H,35,36)(H,38,39)/t27-,2
    8-,29+/m0/s1;
    FGYZBAFIDVPVGG-YTCPBCGMSA-N    		 CC(C)[C@H](N[S](=O)(=O)C[C@H](Cc1ccccc1)
    NC(=O)OCc2ccccc2)[P@@](O)(=O)C[C@H](C(O)
    =O)c3cccc(CN)c3; O=C(O)C(c1cccc(c1)CN)CP
    (=O)(O)C(NS(=O)(=O)CC(NC(=O)OCc2ccccc2)C
    c3ccccc3)C(C)C; CC(C)[C@H](NS(=O)(=O)C[C
    @H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](=O)
    (C[C@@H](c3cccc(c3)CN)C(=O)O)O; CC(C)C(N
    S(=O)(=O)CC(Cc1ccccc1)NC(=O)OCc2ccccc2)P
    (=O)(CC(c3cccc(c3)CN)C(=O)O)O; CC(C)[CH]
    (N[S](=O)(=O)C[CH](Cc1ccccc1)NC(=O)OCc2c
    cccc2)[P](O)(=O)C[CH](C(O)=O)c3cccc(CN)c
    3    		 (5S,9R,10R,12S)-12-[3-(AMINOMETHYL)PHENYL]-5-BENZYL-10-HYDROXY-9-ISOPROPYL-3-OXO-1-PHENYL-2-OXA-7-THIA-4,8-DIAZA-10-PHOSPHATRIDECAN-13-OIC ACID 7,7,10-TRIOXIDE
    11371 984
    CHEMBL252967
    DB03084
    ZINC000012153007    		 1 C25 H30 Cl2 N6 InChI=1S/C25H30Cl2N6/c1-3
    -12-33-23(21-8-11-28-25(3
    0-21)29-18-5-6-18)22(17-4
    -7-19(26)20(27)15-17)31-2
    4(33)16-9-13-32(2)14-10-1
    6/h4,7-8,11,15-16,18H,3,5
    -6,9-10,12-14H2,1-2H3,(H,
    28,29,30);
    XCTKFTOEAKJMII-UHFFFAOYSA-N    		 CCCn1c(c(nc1C2CCN(CC2)C)c3ccc(c(c3)Cl)Cl
    )c4ccnc(n4)NC5CC5; Clc1ccc(cc1Cl)c4nc(n(
    c4c2nc(ncc2)NC3CC3)CCC)C5CCN(C)CC5; CCCn
    1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CC4)n
    3)C5CCN(C)CC5    		 CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PIPERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE
    11372 985
    CHEMBL493937    		 2 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c1-22
    -8-3-9-23(11-10-22)18-14-
    20-13-17(21-18)16-5-2-4-1
    5(12-16)6-7-19(24)25/h2,4
    -7,12-14H,3,8-11H2,1H3,(H
    ,24,25)/b7-6+;
    DTBFDAJNODVUMF-VOTSOKGWSA-N    		 CN1CCCN(CC1)c2cncc(n2)c3cccc(\C=C\C(O)=O
    )c3; CN1CCCN(CC1)c2cncc(n2)c3cccc(C=CC(O
    )=O)c3; CN1CCCN(CC1)c2cncc(n2)c3cccc(c3)
    C=CC(=O)O; C[N@]1CCCN(CC1)c2cncc(n2)c3cc
    cc(c3)\C=C\C(=O)O; O=C(O)\C=C\c1cccc(c1)
    c3nc(N2CCCN(C)CC2)cnc3    		 (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
    11373 986
    CHEMBL3814920
    ZINC000000152521    		 4 C10 H12 N2 O InChI=1S/C10H12N2O/c1-7-6
    -10(13)12-9-5-3-2-4-8(9)1
    1-7/h2-5,7,11H,6H2,1H3,(H
    ,12,13)/t7-/m1/s1;
    BBPWQLMHOSRDMA-SSDOTTSWSA-N    		 CC1CC(=O)Nc2ccccc2N1; CC1Nc2c(NC(C1)=O)c
    ccc2; C[CH]1CC(=O)Nc2ccccc2N1; C[C@@H]1C
    C(=O)Nc2ccccc2N1    		 (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
    11374 987
    ZINC000038454438    		 1 C22 H27 Cl N4 O4 S InChI=1S/C22H27ClN4O4S/c1
    -14(21(28)26-9-2-3-18(24)
    13-26)27-10-8-20(22(27)29
    )25-32(30,31)19-7-5-15-11
    -17(23)6-4-16(15)12-19/h4
    -7,11-12,14,18,20,25H,2-3
    ,8-10,13,24H2,1H3/t14-,18
    -,20-/m0/s1;
    SWAVCKCAPZVXAE-DCPHZVHLSA-N    		 C[C@@H](C(=O)N1CCC[C@@H](C1)N)N2CC[C@@H]
    (C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl; C[CH
    ](N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c
    2)C1=O)C(=O)N4CCC[CH](N)C4; C[C@H](N1CC[
    C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
    )C(=O)N4CCC[C@H](N)C4; CC(C(=O)N1CCCC(C1
    )N)N2CCC(C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)
    Cl; Clc2ccc1cc(ccc1c2)S(=O)(=O)NC4C(=O)N
    (C(C(=O)N3CCCC(N)C3)C)CC4    		 N-[(3S)-1-{(2S)-1-[(3S)-3-aminopiperidin-1-yl]-1-oxopropan-2-yl}-2-oxopyrrolidin-3-yl]-6-chloronaphthalene-2-sulfonamid e;
    GTC000422
    11375 988
    CHEMBL127944
    ZINC000000006165    		 6 C21 H15 N3 O2 InChI=1S/C21H15N3O2/c25-2
    4(26)19-5-1-3-17(14-19)20
    -13-16(11-15-6-9-22-10-7-
    15)12-18-4-2-8-23-21(18)2
    0/h1-10,12-14H,11H2;
    XRSKAWJXBDACRF-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc(c1)c2cc(Cc3ccncc3)cc4
    cccnc24; c1cc(cc(c1)[N+](=O)[O-])c2cc(cc
    3c2nccc3)Cc4ccncc4; [O-][N+](=O)c1cccc(c
    1)c3cc(cc2cccnc23)Cc4ccncc4    		 8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline
    11376 989
    CHEMBL1230658
    DB01820
    ZINC000014880083    		 1 C29 H31 N3 O7 InChI=1S/C29H31N3O7/c1-3-
    4-9-16-30-26(34)23(31-18(
    2)33)17-19-14-15-25(21-11
    -6-5-10-20(19)21)32(27(35
    )29(38)39)24-13-8-7-12-22
    (24)28(36)37/h5-8,10-15,2
    3H,3-4,9,16-17H2,1-2H3,(H
    ,30,34)(H,31,33)(H,36,37)
    (H,38,39)/t23-/m0/s1;
    UESXELNYBIOROE-QHCPKHFHSA-N    		 CCCCCNC(=O)C(Cc1ccc(c2c1cccc2)N(c3ccccc3
    C(=O)O)C(=O)C(=O)O)NC(=O)C; CCCCCNC(=O)[
    CH](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)
    c3ccccc13)NC(C)=O; CCCCCNC(=O)[C@H](Cc1c
    cc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc1
    3)NC(C)=O; CCCCCNC(=O)[C@H](Cc1ccc(c2c1c
    ccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)
    C; O=C(N(c2c1ccccc1c(cc2)CC(C(=O)NCCCCC)
    NC(=O)C)c3ccccc3C(=O)O)C(=O)O    		 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALEN-1-YL]-OXALYL-AMINO}-BENZOIC ACID;
    COMPOUND 12;
    N-ACETYL-4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE
    11377 98A 2 C18 H19 N9 InChI=1S/C18H19N9/c1-24-1
    1-15(10-22-24)14-9-16-17(
    21-13-23-27(16)12-14)25-5
    -7-26(8-6-25)18-19-3-2-4-
    20-18/h2-4,9-13H,5-8H2,1H
    3;
    HKKJTAWWASVXFI-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc3c(ncnn3c2)N4CCN(CC4)c5ncc
    cn5; Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc
    cn5)c3c2    		 6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine
    11378 98B
    CHEMBL282700
    ZINC000006030374    		 3 C8 H11 N InChI=1S/C8H11N/c1-7(9)8-
    5-3-2-4-6-8/h2-7H,9H2,1H3
    /t7-/m0/s1;
    RQEUFEKYXDPUSK-ZETCQYMHSA-N    		 C[CH](N)c1ccccc1; C[C@@H](c1ccccc1)N; NC
    (C)c1ccccc1; CC(c1ccccc1)N; C[C@H](N)c1c
    cccc1    		 (1S)-1-phenylethanamine
    11379 98C 2 C18 H22 N2 O3 InChI=1S/C18H22N2O3/c1-22
    -16-7-3-14(4-8-16)11-19-1
    3-18(21)20-12-15-5-9-17(2
    3-2)10-6-15/h3-10,19H,11-
    13H2,1-2H3,(H,20,21);
    RXVZBFSJKBZCTM-UHFFFAOYSA-N    		 COc1ccc(cc1)CNCC(=O)NCc2ccc(cc2)OC; COc1
    ccc(CNCC(=O)NCc2ccc(OC)cc2)cc1    		 N,N~2~-bis[(4-methoxyphenyl)methyl]glycinamide
    11380 98D 1 C26 H30 N8 O2 InChI=1S/C26H30N8O2/c1-4-
    12-33-25(36)21-17-27-26(3
    0-24(21)34(33)23-7-5-6-22
    (29-23)18(2)35)28-19-8-10
    -20(11-9-19)32-15-13-31(3
    )14-16-32/h4-11,17-18,35H
    ,1,12-16H2,2-3H3,(H,27,28
    ,30)/t18-/m0/s1;
    FMCQFFXZPOWFBR-SFHVURJKSA-N    		 C[C@@H](c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc
    4)N5CCN(CC5)C)C(=O)N2CC=C)O; C[CH](O)c1c
    ccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5
    CCN(C)CC5)nc23; CC(c1cccc(n1)N2c3c(cnc(n
    3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N2CC=C)O;
    C[C@H](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(N
    c4ccc(cc4)N5CCN(C)CC5)nc23; n3cc2c(N(c1n
    c(C(O)C)ccc1)N(C2=O)C\C=C)nc3Nc5ccc(N4CC
    N(C)CC4)cc5    		 1-{6-[(1S)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
    11381 98E
    CHEMBL5205088    		 1 C25 H32 Cl N5 O2 InChI=1S/C25H32ClN5O2/c1-
    16-14-30(8-9-31(16)25(33)
    19-6-4-5-7-19)15-20-10-22
    (26)11-23(17(20)2)29-24(3
    2)21-12-27-18(3)28-13-21/
    h10-13,16,19H,4-9,14-15H2
    ,1-3H3,(H,29,32)/t16-/m0/
    s1;
    HAXBJJXPLDXDIL-INIZCTEOSA-N    		 C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(N
    C(=O)c4cnc(C)nc4)c3C; Cc1c(cc(cc1NC(=O)c
    2cnc(nc2)C)Cl)CN3CCN(C(C3)C)C(=O)C4CCCC4
    ; C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(
    NC(=O)c4cnc(C)nc4)c3C; Cc1c(cc(cc1NC(=O)
    c2cnc(nc2)C)Cl)CN3CCN([C@H](C3)C)C(=O)C4
    CCCC4    		 (S)-N-(5-chloro-3-((4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl)methyl)-2-methylphenyl)-2-methylpyrimidine-5-carboxamide
    11382 98F 1 C21 H22 F2 N10 O9 P2 InChI=1S/C21H22F2N10O9P2/
    c22-10-14-8(39-20(10)32-6
    -30-12-16(24)26-4-28-18(1
    2)32)1-2-43(34,35)41-15-9
    (3-38-44(36,37)42-14)40-2
    1(11(15)23)33-7-31-13-17(
    25)27-5-29-19(13)33/h1-2,
    4-11,14-15,20-21H,3H2,(H,
    34,35)(H,36,37)(H2,24,26,
    28)(H2,25,27,29)/b2-1+/t8
    -,9-,10-,11-,14-,15-,20-,
    21-/m1/s1;
    ZKWIHCLAWIBCNH-FAOXOZTKSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O
    [CH]5[CH](F)[CH](O[CH]5C=C[P](O)(=O)O[CH
    ]4[CH]3F)n6cnc7c(N)ncnc67; Nc1ncnc2n(cnc
    12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@
    @H](F)[C@@H](O[C@@H]5/C=C/[P](O)(=O)O[C@
    H]4[C@H]3F)n6cnc7c(N)ncnc67; c1nc(c2c(n1
    )n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C=CP(=O)(
    O4)O)OC(C5F)n6cnc7c6ncnc7N)O)F)N; c1nc(c
    2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)
    COP(=O)(O[C@@H]5[C@@H](/C=C/P(=O)(O4)O)O
    [C@H]([C@@H]5F)n6cnc7c6ncnc7N)O)F)N    		 9-[(1R,6R,8R,13E,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,16-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadec-13-en-8-yl]purin-6-amine
    11383 98G 1 C26 H30 N8 O2 InChI=1S/C26H30N8O2/c1-4-
    12-33-25(36)21-17-27-26(3
    0-24(21)34(33)23-7-5-6-22
    (29-23)18(2)35)28-19-8-10
    -20(11-9-19)32-15-13-31(3
    )14-16-32/h4-11,17-18,35H
    ,1,12-16H2,2-3H3,(H,27,28
    ,30)/t18-/m1/s1;
    FMCQFFXZPOWFBR-GOSISDBHSA-N    		 C[C@@H](O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(
    Nc4ccc(cc4)N5CCN(C)CC5)nc23; C[C@H](c1cc
    cc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)
    C)C(=O)N2CC=C)O; C[CH](O)c1cccc(n1)N2N(C
    C=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc
    23; n3cc2c(N(c1nc(C(C)O)ccc1)N(C2=O)C\C=
    C)nc3Nc5ccc(N4CCN(C)CC4)cc5; CC(c1cccc(n
    1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(
    =O)N2CC=C)O    		 1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one
    11384 98H
    CHEMBL457601    		 4 C30 H46 O3 InChI=1S/C30H46O3/c1-19(1
    8-31)9-8-10-20(2)21-11-16
    -30(7)26-22(12-15-29(21,3
    0)6)28(5)14-13-25(33)27(3
    ,4)24(28)17-23(26)32/h9,2
    0-21,24,31H,8,10-18H2,1-7
    H3/b19-9+/t20-,21-,24+,28
    -,29-,30+/m1/s1;
    SDAWCNCFVWQZDP-GOUGDUPLSA-N    		 C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@
    ]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(
    C)C)C)C)C; C[CH](CCC=C(C)CO)[CH]1CC[C]2(
    C)C3=C(CC[C]12C)[C]4(C)CCC(=O)C(C)(C)[CH
    ]4CC3=O; CC(CCC=C(C)CO)C1CCC2(C1(CCC3=C2
    C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C; C[C@H](C
    C\C=C(C)\CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]
    12C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC3=O    		 (5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione
    11385 98I 8 C49 H59 N7 O7 S InChI=1S/C49H59N7O7S/c1-3
    2(2)39-7-4-5-8-40(39)43-9
    -6-22-55(43)36-28-49(29-3
    6)19-23-54(24-20-49)35-10
    -12-41(45(26-35)63-37-25-
    34-16-21-50-46(34)52-31-3
    7)47(57)53-64(61,62)38-11
    -13-42(44(27-38)56(59)60)
    51-30-33-14-17-48(3,58)18
    -15-33/h4-5,7-8,10-13,16,
    21,25-27,31-33,36,43,51,5
    8H,6,9,14-15,17-20,22-24,
    28-30H2,1-3H3,(H,50,52)(H
    ,53,57)/t33-,43-,48-/m0/s
    1;
    ZQTKOYMWCCSKON-XKXNWSITSA-N    		 CC(C)c1ccccc1[CH]2CCCN2C3CC4(CCN(CC4)c5c
    cc(C(=O)N[S](=O)(=O)c6ccc(NC[CH]7CC[C](C
    )(O)CC7)c(c6)[N](=O)=O)c(Oc8cnc9[nH]ccc9
    c8)c5)C3; CC(C)c1ccccc1[C@@H]2CCCN2C3CC4
    (C3)CCN(CC4)c5ccc(c(c5)Oc6cc7cc[nH]c7nc6
    )C(=O)NS(=O)(=O)c8ccc(c(c8)N(=O)=O)NCC9C
    CC(CC9)(C)O; CC(C)c1ccccc1[C@@H]2CCCN2C3
    CC4(CCN(CC4)c5ccc(C(=O)N[S](=O)(=O)c6ccc
    (NC[C@@H]7CC[C@@](C)(O)CC7)c(c6)[N](=O)=
    O)c(Oc8cnc9[nH]ccc9c8)c5)C3; CC(C)c1cccc
    c1C2CCCN2C3CC4(C3)CCN(CC4)c5ccc(c(c5)Oc6
    cc7cc[nH]c7nc6)C(=O)NS(=O)(=O)c8ccc(c(c8
    )N(=O)=O)NCC9CCC(CC9)(C)O    		 ~{N}-[4-[(4-methyl-4-oxidanyl-cyclohexyl)methylamino]-3-nitro-phenyl]sulfonyl-4-[2-[(2~{S})-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
    11386 98J
    ZINC000098208614    		 3 C5 H8 O4 InChI=1S/C5H8O4/c6-2-1-4(
    7)3-5(8)9/h6H,1-3H2,(H,8,
    9);
    ANTBRXMMNBUYMS-UHFFFAOYSA-N    		 C(CO)C(=O)CC(=O)O; OCCC(=O)CC(O)=O; O=C(
    O)CC(=O)CCO    		 5-HYDROXY-3-OXOPENTANOIC ACID
    11387 98K
    ZINC000000152282    		 1 C7 H5 Cl N2 InChI=1S/C7H5ClN2/c8-7-9-
    5-3-1-2-4-6(5)10-7/h1-4H,
    (H,9,10);
    AYPSHJCKSDNETA-UHFFFAOYSA-N    		 Clc1[nH]c2ccccc2n1; c1ccc2c(c1)[nH]c(n2)
    Cl    		 2-chloranyl-1~{H}-benzimidazole
    11388 98L
    CHEMBL5184474    		 2 C19 H14 Cl N3 O S InChI=1S/C19H14ClN3OS/c20
    -19-22-17(21-10-12-5-4-8-
    14(24)9-12)16-15(11-25-18
    (16)23-19)13-6-2-1-3-7-13
    /h1-9,11,24H,10H2,(H,21,2
    2,23);
    MSGBLTMRTAWJCK-UHFFFAOYSA-N    		 c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4cccc(c4
    )O; Oc1cccc(c1)CNc1nc(Cl)nc2scc(c12)c1cc
    ccc1; Oc1cccc(CNc2nc(Cl)nc3scc(c4ccccc4)
    c23)c1    		 3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol
    11389 98M 1 C27 H31 Cl N8 O2 InChI=1S/C27H31ClN8O2/c1-
    5-11-35-25(37)19-17-29-26
    (32-24(19)36(35)23-8-6-7-
    22(31-23)27(2,3)38)30-18-
    9-10-21(20(28)16-18)34-14
    -12-33(4)13-15-34/h5-10,1
    6-17,38H,1,11-15H2,2-4H3,
    (H,29,30,32);
    ILJROYVRHXGGKS-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5
    cccc(n5)C(C)(C)O)c4n3)cc2Cl; CC(C)(c1ccc
    c(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)Cl)N5CCN(C
    C5)C)C(=O)N2CC=C)O; c1(nc(ccc1)N2N(C(=O)
    c3c2nc(nc3)Nc5cc(Cl)c(N4CCN(CC4)C)cc5)C\
    C=C)C(O)(C)C    		 6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one;
    RAC-IV-099
    11390 98N
    CHEMBL4172726    		 4 C27 H35 F3 N4 O3 S InChI=1S/C27H35F3N4O3S/c1
    -4-38(36,37)23-10-9-22(31
    -14-23)13-33-26(35)19-11-
    20-16-34(25(17(2)3)24(20)
    32-12-19)15-18-5-7-21(8-6
    -18)27(28,29)30/h9-12,14,
    17-18,21,25H,4-8,13,15-16
    H2,1-3H3,(H,33,35)/t18-,2
    1-,25-/m0/s1;
    XUYMIRYNRKXKOR-HMHJJOSWSA-N    		 CCS(=O)(=O)c1ccc(nc1)CNC(=O)c2cc3c(nc2)C
    (N(C3)CC4CCC(CC4)C(F)(F)F)C(C)C; CCS(=O)
    (=O)c1ccc(nc1)CNC(=O)c2cc3c(nc2)[C@@H](N
    (C3)CC4CCC(CC4)C(F)(F)F)C(C)C; CC[S](=O)
    (=O)c1ccc(CNC(=O)c2cnc3[CH](C(C)C)N(C[CH
    ]4CC[CH](CC4)C(F)(F)F)Cc3c2)nc1; CC[S](=
    O)(=O)c1ccc(CNC(=O)c2cnc3[C@H](C(C)C)N(C
    [C@H]4CC[C@@H](CC4)C(F)(F)F)Cc3c2)nc1    		 (S)-N-((5-(ethylsulfonyl)pyridin-2-yl)methyl)-7-isopropyl-6-(((1r,4S)-4-(trifluoromethyl)cyclohexyl)methyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide
    11391 98O 1 C34 H39 Cl F N5 O4 InChI=1S/C34H39ClFN5O4/c3
    5-30-15-23(4-1-22-2-5-24(
    6-3-22)20-40-11-13-45-14-
    12-40)7-10-29(30)32(42)38
    -19-28-17-27(21-41(28)34(
    44)25-8-9-25)39-33(43)31-
    16-26(36)18-37-31/h2-3,5-
    7,10,15,25-28,31,37H,8-9,
    11-14,16-21H2,(H,38,42)(H
    ,39,43)/t26-,27+,28+,31-/
    m0/s1;
    GIGCGLXLMRWTTB-INXMUBLWSA-N    		 c1cc(ccc1CN2CCOCC2)C#Cc3ccc(c(c3)Cl)C(=O
    )NC[C@H]4C[C@H](CN4C(=O)C5CC5)NC(=O)[C@@
    H]6C[C@@H](CN6)F; F[CH]1CN[CH](C1)C(=O)N
    [CH]2C[CH](CNC(=O)c3ccc(cc3Cl)C#Cc4ccc(C
    N5CCOCC5)cc4)N(C2)C(=O)C6CC6; F[C@@H]1CN
    [C@@H](C1)C(=O)N[C@@H]2C[C@H](CNC(=O)c3c
    cc(cc3Cl)C#Cc4ccc(CN5CCOCC5)cc4)N(C2)C(=
    O)C6CC6; c1cc(ccc1CN2CCOCC2)C#Cc3ccc(c(c
    3)Cl)C(=O)NCC4CC(CN4C(=O)C5CC5)NC(=O)C6C
    C(CN6)F    		 (2S,4S)-N-((3R,5R)-5-((2-chloro-4-((4-(morpholinomethyl)phenyl)ethynyl)benzamido)methyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide;
    (2S,4S)-N-[(3R,5R)-5-[[[2-chloranyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]-1-cyclopropylcarbonyl-pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
    11392 98P 1 C21 H26 Cl N4 O2 InChI=1S/C21H25ClN4O2/c1-
    25-11-9-17(22)16(14-25)13
    -24-20(27)19-8-5-10-26(19
    )21(28)18(23)12-15-6-3-2-
    4-7-15/h2-4,6-7,9,11,14,1
    8-19H,5,8,10,12-13,23H2,1
    H3/p+1/t18-,19+/m1/s1;
    FZBNWDIVSYUHIW-MOPGFXCFSA-O    		 C[n+]1ccc(c(c1)CNC(=O)C2CCCN2C(=O)C(Cc3c
    cccc3)N)Cl; C[n+]1ccc(c(c1)CNC(=O)[C@@H]
    2CCCN2C(=O)[C@@H](Cc3ccccc3)N)Cl; C[n+]1
    ccc(Cl)c(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N
    )Cc3ccccc3)c1; O=C(NCc1c(Cl)cc[n+](c1)C)
    C3N(C(=O)C(N)Cc2ccccc2)CCC3; C[n+]1ccc(C
    l)c(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3cccc
    c3)c1    		 D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)methyl]-L-prolinamide
    11393 98Q
    ZINC000034503706    		 1 C10 H8 F3 N O InChI=1S/C10H8F3NO/c1-15-
    9-4-6-2-3-14-8(6)5-7(9)10
    (11,12)13/h2-5,14H,1H3;
    KNMAZUXTEPXPOM-UHFFFAOYSA-N    		 COc1cc2cc[nH]c2cc1C(F)(F)F 5-methoxy-6-(trifluoromethyl)-1~{H}-indole
    11394 98R 40 C39 H72 O5 InChI=1S/C39H72O5/c1-3-5-
    7-9-11-13-15-17-19-21-23-
    25-27-29-31-33-38(41)43-3
    6-37(35-40)44-39(42)34-32
    -30-28-26-24-22-20-18-16-
    14-12-10-8-6-4-2/h15-18,3
    7,40H,3-14,19-36H2,1-2H3/
    b17-15?,18-16+/t37-/m0/s1;
    UGRFXJLWUONJDY-NVXOQYPQSA-N    		 CCCCCCCC=CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)
    CCCCCCCC/C=C/CCCCCCC; CCCCCCCC=CCCCCCCCC
    C(=O)OC[CH](CO)OC(=O)CCCCCCCCC=CCCCCCCC;
    CCCCCCCC=CCCCCCCCCC(=O)OCC(CO)OC(=O)CCC
    CCCCCC=CCCCCCCC    		 [(2S)-2-[(E)-octadec-10-enoyl]oxy-3-oxidanyl-propyl] octadec-10-enoate
    11395 98T
    ZINC000002548331    		 12 C8 H7 I O3 InChI=1S/C8H7IO3/c1-12-8(
    11)5-2-3-7(10)6(9)4-5/h2-
    4,10H,1H3;
    PXNOLLHARLSLHY-UHFFFAOYSA-N    		 COC(=O)c1ccc(O)c(I)c1; COC(=O)c1ccc(c(c1
    )I)O    		 methyl 3-iodanyl-4-oxidanyl-benzoate
    11396 98U 4 C8 H14 O6 InChI=1S/C8H14O6/c1-3-5(1
    0)7(14-4(2)9)6(11)8(12)13
    -3/h3,5-8,10-12H,1-2H3/t3
    -,5+,6-,7+,8+/m0/s1;
    DSRWWNDXQIXWDI-RMQBOJNYSA-N    		 CC1C(C(C(C(O1)O)O)OC(=O)C)O; C[CH]1O[CH]
    (O)[CH](O)[CH](OC(C)=O)[CH]1O; C[C@H]1[C
    @H]([C@H]([C@@H]([C@@H](O1)O)O)OC(=O)C)O
    ; C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](OC(C)
    =O)[C@@H]1O; OC1C(OC(=O)C)C(O)C(OC1C)O    		 3-O-acetyl-6-deoxy-alpha-L-galactopyranose
    11397 98W
    ZINC000000032327    		 0 C10 H10 O5 InChI=1S/C10H10O5/c1-14-9
    (12)6-3-7(10(13)15-2)5-8(
    11)4-6/h3-5,11H,1-2H3;
    DOSDTCPDBPRFHQ-UHFFFAOYSA-N    		 COC(=O)c1cc(cc(c1)O)C(=O)OC; COC(=O)c1cc
    (O)cc(c1)C(=O)OC    		 dimethyl 5-oxidanylbenzene-1,3-dicarboxylate
    11398 98X 10 C9 H10 O7 InChI=1S/C9H10O7/c1-9(8(1
    2)13)15-4-2-5(7(10)11)14-
    3-6(4)16-9/h2,4,6H,3H2,1H
    3,(H,10,11)(H,12,13)/t4-,
    6-,9+/m0/s1;
    ILHRGDJLAZPQBR-QKVARQBESA-N    		 C[C@@]1(O[C@H]2COC(=C[C@@H]2O1)C(=O)O)C(
    =O)O; C[C]1(O[CH]2COC(=C[CH]2O1)C(O)=O)C
    (O)=O; CC1(OC2COC(=CC2O1)C(=O)O)C(=O)O;
    C[C@@]1(O[C@H]2COC(=C[C@@H]2O1)C(O)=O)C(
    O)=O; O=C(O)C1(OC2C(O1)C=C(C(=O)O)OC2)C    		 2,6-anhydro-4,5-O-[(1R)-1-carboxyethylidene]-3-deoxy-L-threo-hex-2-enonic acid
    11399 98Z
    CHEMBL46724
    ZINC000000142407    		 1 C9 H6 N2 InChI=1S/C9H6N2/c10-5-7-6
    -11-9-4-2-1-3-8(7)9/h1-4,
    6,11H;
    CHIFTAQVXHNVRW-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c[nH]2)C#N; N#Cc1c[nH]c2ccc
    cc12    		 1~{H}-indole-3-carbonitrile
    11400 990
    CHEMBL3360305
    ZINC000060329723    		 1 C20 H18 F N5 O2 InChI=1S/C20H18FN5O2/c1-1
    0-18-16(26-20(22)23-10)9-
    15(25-19(18)27)12-7-6-11(
    21)8-13(12)14-4-3-5-17(24
    -14)28-2/h3-8,15H,9H2,1-2
    H3,(H,25,27)(H2,22,23,26)
    /t15-/m1/s1;
    WSMQUUGTQYPVPD-OAHLLOKOSA-N    		 COc1cccc(n1)c2cc(F)ccc2[C@H]3Cc4nc(N)nc(
    C)c4C(=O)N3; Cc1c2c(nc(n1)N)C[C@@H](NC2=
    O)c3ccc(cc3c4cccc(n4)OC)F; Cc1c2c(nc(n1)
    N)CC(NC2=O)c3ccc(cc3c4cccc(n4)OC)F; COc1
    cccc(n1)c2cc(F)ccc2[CH]3Cc4nc(N)nc(C)c4C
    (=O)N3; Fc2ccc(c(c1nc(OC)ccc1)c2)C4NC(=O
    )c3c(nc(nc3C4)N)C    		 (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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