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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
    10001 846
    CHEMBL301213
    DB04609
    ZINC000003833859    		 2 C34 H36 N4 O4 S InChI=1S/C34H36N4O4S/c39-
    30-28(19-23-8-3-1-4-9-23)
    37(21-25-14-15-25)34(42)3
    8(29(31(30)40)20-24-10-5-
    2-6-11-24)22-26-12-7-13-2
    7(18-26)32(41)36-33-35-16
    -17-43-33/h1-13,16-18,25,
    28-31,39-40H,14-15,19-22H
    2,(H,35,36,41)/t28-,29-,3
    0+,31+/m1/s1;
    HFLCERPZYCWLSZ-VKONIRKNSA-N    		 O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3cccc(c3
    )C(=O)Nc4sccn4)C(=O)N(CC5CC5)[CH]1Cc6ccc
    cc6; c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H
    ](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)CC5C
    C5)Cc6ccccc6)O)O; O=C(c1cccc(c1)CN4C(=O)
    N(CC2CC2)C(Cc3ccccc3)C(O)C(O)C4Cc5ccccc5
    )Nc6nccs6; c1ccc(cc1)CC2C(C(C(N(C(=O)N2C
    c3cccc(c3)C(=O)Nc4nccs4)CC5CC5)Cc6ccccc6
    )O)O; O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)
    N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(CC5CC5
    )[C@@H]1Cc6ccccc6    		 [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN] METHYL-2-THIAZOLYLBENZAMIDE;
    INHIBITOR Q8467 OF DUPONT MERCK
    10002 847
    DB02063    		 5 C18 H13 Br N4 O5 InChI=1S/C18H15BrN4O5/c19
    -11-4-8(9(18(27)28)6-14(2
    4)25)3-10(15(11)26)17-22-
    12-2-1-7(16(20)21)5-13(12
    )23-17/h1-5,9,26H,6H2,(H3
    ,20,21)(H,22,23)(H,24,25)
    (H,27,28)/p-2/t9-/m1/s1;
    SJMNJNRKVVVGRB-SECBINFHSA-L    		 c1cc2c(cc1C(=[NH2+])N)nc([nH]2)c3cc(cc(c
    3[O-])Br)[C@@H](CC(=O)[O-])C(=O)[O-]; NC
    (=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3
    [O-])[CH](CC([O-])=O)C([O-])=O; NC(=[NH2
    +])c1ccc2[nH]c(nc2c1)c3cc(cc(Br)c3[O-])[
    C@@H](CC([O-])=O)C([O-])=O; c1cc2c(cc1C(
    =[NH2+])N)nc([nH]2)c3cc(cc(c3[O-])Br)C(C
    C(=O)[O-])C(=O)[O-]; [O-]C(=O)CC(C([O-])
    =O)c3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c([O
    -])c(Br)c3    		 2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-BROMO-4-OXIDOPHENYL)SUCCINATE;
    CRA_16847
    10003 848
    CHEMBL566838
    ZINC000012375623    		 1 C12 H12 N2 O InChI=1S/C12H12N2O/c13-11
    -5-1-2-6-12(11)15-9-10-4-
    3-7-14-8-10/h1-8H,9,13H2;
    NISBBHHUQZRGQA-UHFFFAOYSA-N    		 c1ccc(c(c1)N)OCc2cccnc2; O(c1ccccc1N)Cc2
    cccnc2; Nc1ccccc1OCc2cccnc2    		 2-(pyridin-3-ylmethoxy)aniline
    10004 849
    CHEMBL1614812
    ZINC000064746439    		 4 C23 H28 F N3 O InChI=1S/C23H28FN3O/c1-25
    -11-14-27-12-9-16(10-13-2
    7)17-7-8-20-19(15-17)22(2
    4)23(26-20)18-5-3-4-6-21(
    18)28-2/h3-8,15-16,25-26H
    ,9-14H2,1-2H3;
    SPSRJAZORUFUOI-UHFFFAOYSA-N    		 CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccc
    cc4OC)F; CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c
    3c2)c4ccccc4OC    		 2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}-N-METHYLETHANAMINE
    10005 84A 1 C18 H8 Fe N4 O2 S InChI=1S/C13H7N4O2S.C5H.F
    e/c14-20(18,19)12-7-5-11(
    6-8-12)17-13(9-15-16-17)1
    0-3-1-2-4-10;1-2-4-5-3-1;
    /h5-9H,(H2,14,18,19);1H;;
    WWIHYUIYNLRDPX-UHFFFAOYSA-N    		 [Fe]|1|2|3|4|5|6|7|8(|[CH]9[C]|1=[C]|2[C
    ]|3=[C]|49)|[C]%10=[C]|5[C]|6([C]|7=[C]|
    8%10)c%11cnnn%11c%12ccc(cc%12)[S](N)(=O)
    =O; O=S(=O)(c1ccc(cc1)n2nncc2C3%11C%13=C
    %12C5=C34)N; c1cc(ccc1n2c(cnn2)C34C5=C6[
    Fe]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=O
    )N    		 p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
    10006 84C 2 C25 H42 N4 O6 InChI=1S/C25H42N4O6/c1-14
    (2)19(28-24(34)35-25(3,4)
    5)23(33)29-12-16-7-6-8-18
    (16)20(29)22(32)27-17(13-
    30)11-15-9-10-26-21(15)31
    /h14-20,30H,6-13H2,1-5H3,
    (H,26,31)(H,27,32)(H,28,3
    4)/t15-,16-,17-,18-,19-,2
    0-/m0/s1;
    MFQBHMWPFDDNFU-RABCQHRBSA-N    		 CC(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@
    H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO)NC(=O
    )OC(C)(C)C; CC(C)[CH](NC(=O)OC(C)(C)C)C(
    =O)N1C[CH]2CCC[CH]2[CH]1C(=O)N[CH](CO)C[
    CH]3CCNC3=O; CC(C)C(C(=O)N1CC2CCCC2C1C(=
    O)NC(CC3CCNC3=O)CO)NC(=O)OC(C)(C)C; CC(C
    )[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2CC
    C[C@@H]2[C@H]1C(=O)N[C@H](CO)C[C@@H]3CCN
    C3=O    		 tert-butyl-N-[(2S)-1-[(3S,3aS,6aR)-3-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate;
    tert-butyl N-[(2S)-1-[(3S,3aS,6aR)-3-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
    10007 84D
    CHEMBL560976
    DB13270
    ZINC000008214383    		 5 C18 H37 N5 O8 InChI=1S/C18H37N5O8/c19-4
    -6-1-2-7(20)17(28-6)30-15
    -8(21)3-9(22)16(14(15)27)
    31-18-13(26)11(23)12(25)1
    0(5-24)29-18/h6-18,24-27H
    ,1-5,19-23H2/t6-,7+,8-,9+
    ,10+,11-,12+,13+,14-,15+,
    16-,17+,18+/m0/s1;
    JJCQSGDBDPYCEO-XVZSLQNASA-N    		 NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@@H]2[C@
    @H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[
    C@@H](O)[C@H](N)[C@H]3O)[C@H]2O; C1CC(C(
    OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N
    )O)N)N)N; NC[CH]1CC[CH](N)[CH](O1)O[CH]2
    [CH](N)C[CH](N)[CH](O[CH]3O[CH](CO)[CH](
    O)[CH](N)[CH]3O)[CH]2O; C1C[C@H]([C@H](O
    [C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C
    @H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](
    O3)CO)O)N)O)N)N)N; C3C(N)C(OC2C(N)CC(C(O
    C1OC(C(O)C(C1O)N)CO)C2O)N)OC(C3)CN    		 Dibekacin;
    (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranoside
    10008 84E 0 C11 H14 F3 N2 O8 P S InChI=1S/C11H14F3N2O8PS/c
    1-5-3-16(9(19)15-8(5)18)7
    -2-6(17)10(24-7,26-11(12,
    13)14)4-23-25(20,21)22/h3
    ,6-7,17H,2,4H2,1H3,(H,15,
    18,19)(H2,20,21,22)/t6-,7
    +,10-/m0/s1;
    JESWWYATFFIOBE-PJKMHFRUSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](O2)
    (COP(=O)(O)O)SC(F)(F)F)O; CC1=CN([CH]2C[
    CH](O)[C](CO[P](O)(O)=O)(O2)SC(F)(F)F)C(
    =O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)(C
    OP(=O)(O)O)SC(F)(F)F)O; CC1=CN([C@H]2C[C
    @H](O)[C@@](CO[P](O)(O)=O)(O2)SC(F)(F)F)
    C(=O)NC1=O    		 [(2S,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-2-(trifluoromethylsulfanyl)oxolan-2-yl]methyl dihydrogen phosphate
    10009 84F
    CHEMBL4285846
    ZINC000066251500    		 4 C20 H23 N O6 InChI=1S/C20H23NO6/c1-11-
    18(12-6-7-15(24-2)14(22)8
    -12)21(20(11)23)13-9-16(2
    5-3)19(27-5)17(10-13)26-4
    /h6-11,18,22H,1-5H3/t11-,
    18+/m0/s1;
    KLFAJLHIJQPMNJ-BBATYDOGSA-N    		 C[C@H]1[C@@H](N(C1=O)c2cc(c(c(c2)OC)OC)O
    C)c3ccc(c(c3)O)OC; COc1ccc(cc1O)[CH]2[CH
    ](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3; COc1ccc
    (cc1O)[C@H]2[C@H](C)C(=O)N2c3cc(OC)c(OC)
    c(OC)c3; CC1C(N(C1=O)c2cc(c(c(c2)OC)OC)O
    C)c3ccc(c(c3)O)OC    		 (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
    10010 84G
    CHEMBL426926
    DB06696
    ZINC000009575047    		 5 C22 H44 N6 O10 InChI=1S/C22H44N6O10/c23-
    4-3-12(30)20(34)28-11-5-1
    0(26)18(37-21-9(25)2-1-8(
    6-24)35-21)17(33)19(11)38
    -22-16(32)14(27)15(31)13(
    7-29)36-22/h8-19,21-22,29
    -33H,1-7,23-27H2,(H,28,34
    )/t8-,9+,10-,11+,12-,13+,
    14-,15+,16+,17-,18+,19-,2
    1+,22+/m0/s1;
    MKKYBZZTJQGVCD-XTCKQBCOSA-N    		 C1CC(C(OC1CN)OC2C(CC(C(C2O)OC3C(C(C(C(O3
    )CO)O)N)O)NC(=O)C(CCN)O)N)N; C1C[C@H]([C
    @H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@
    H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([
    C@H](O3)CO)O)N)O)NC(=O)[C@H](CCN)O)N)N;
    C(CN)C(C(=O)NC3C(OC1OC(C(C(C1O)N)O)CO)C(
    O)C(OC2OC(CCC2N)CN)C(C3)N)O; NCC[C@H](O)
    C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@
    H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]3O[C
    @H](CO)[C@@H](O)[C@H](N)[C@H]3O; NCC[CH]
    (O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](C
    N)CC[CH]2N)[CH](O)[CH]1O[CH]3O[CH](CO)[C
    H](O)[CH](N)[CH]3O    		 Arbekacin;
    (2S)-4-amino-N-{(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide
    10011 84H 0 C18 H17 N O2 InChI=1S/C18H17NO2/c1-21-
    17-12-18(20)19-16(17)11-1
    3-7-9-15(10-8-13)14-5-3-2
    -4-6-14/h2-10,12,16H,11H2
    ,1H3,(H,19,20)/t16-/m0/s1;
    OKOKOZKDCPHCCP-INIZCTEOSA-N    		 COC1=CC(=O)N[C@H]1Cc2ccc(cc2)c3ccccc3; O
    =C1C=C(OC)C(Cc2ccc(cc2)c2ccccc2)N1; COC1
    =CC(=O)NC1Cc2ccc(cc2)c3ccccc3; COC1=CC(=
    O)N[CH]1Cc2ccc(cc2)c3ccccc3    		 (5S)-5-[([1,1'-biphenyl]-4-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one
    10012 84I 4 C16 H16 Cl N O4 S2 InChI=1S/C16H16ClNO4S2/c1
    -22-16(19)12-9-15(24(18,2
    0)21)14(10-13(12)17)23-8-
    7-11-5-3-2-4-6-11/h2-6,9-
    10H,7-8H2,1H3,(H2,18,20,2
    1);
    KICJCRSMGGMWMV-UHFFFAOYSA-N    		 COC(=O)c1cc(c(cc1Cl)SCCc2ccccc2)S(=O)(=O
    )N; COC(=O)c1cc(c(SCCc2ccccc2)cc1Cl)[S](
    N)(=O)=O    		 methyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoyl-benzoate
    10013 84J
    ZINC000013829431    		 1 C17 H17 Br N3 O5 P InChI=1S/C17H17BrN3O5P/c1
    -9(10-5-7-11(18)8-6-10)19
    -17(27(24,25)26)12-3-2-4-
    13-14(12)21-16(23)15(22)2
    0-13/h2-9,17,19H,1H3,(H,2
    0,22)(H,21,23)(H2,24,25,2
    6)/t9-,17+/m0/s1;
    XXZGNAZRWCBSBK-HUTHGQBESA-N    		 C[C@H](N[C@@H](c1cccc2nc(O)c(O)nc12)[P](
    O)(O)=O)c3ccc(Br)cc3; C[C@@H](c1ccc(cc1)
    Br)N[C@@H](c2cccc3c2nc(c(n3)O)O)P(=O)(O)
    O; C[CH](N[CH](c1cccc2nc(O)c(O)nc12)[P](
    O)(O)=O)c3ccc(Br)cc3; C(c1ccc(Br)cc1)(C)
    NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O; CC(c1
    ccc(cc1)Br)NC(c2cccc3c2nc(c(n3)O)O)P(=O)
    (O)O    		 [(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid
    10014 84K
    CHEMBL290429
    DB01535
    ZINC000004215196    		 4 C24 H30 N2 O3 InChI=1S/C24H30N2O3/c1-3-
    22(27)26(21-12-8-5-9-13-2
    1)24(23(28)29-2)15-18-25(
    19-16-24)17-14-20-10-6-4-
    7-11-20/h4-13H,3,14-19H2,
    1-2H3;
    YDSDEBIZUNNPOB-UHFFFAOYSA-N    		 O=C(OC)C1(CCN(CCc2ccccc2)CC1)N(c1ccccc1)
    C(=O)CC; CCC(=O)N(c1ccccc1)C2(CCN(CCc3cc
    ccc3)CC2)C(=O)OC; CCC(=O)N(c1ccccc1)C2(C
    CN(CC2)CCc3ccccc3)C(=O)OC    		 Carfentanil;
    methyl 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate
    10015 84M 1 C16 H13 N7 O S InChI=1S/C16H13N7OS/c24-1
    5(10-4-5-10)18-11-9-23-12
    (17-11)6-7-14(21-23)25-16
    -20-19-13-3-1-2-8-22(13)1
    6/h1-3,6-10H,4-5H2,(H,18,
    24);
    ALNWINGRKKGNMD-UHFFFAOYSA-N    		 c1ccn2c(c1)nnc2Sc3ccc4nc(cn4n3)NC(=O)C5C
    C5; O=C(Nc1cn2nc(Sc3nnc4ccccn34)ccc2n1)C
    5CC5; c15n(c(nn1)Sc4ccc2n(cc(n2)NC(=O)C3
    CC3)n4)cccc5    		 N-{6-[([1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]imidazo[1,2-b]pyridazin-2-yl}cyclopropanecarboxamide
    10016 84N 0 C14 H14 N2 O2 InChI=1S/C14H14N2O2/c1-18
    -13-7-14(17)16-12(13)6-9-
    8-15-11-5-3-2-4-10(9)11/h
    2-5,7-8,12,15H,6H2,1H3,(H
    ,16,17)/t12-/m0/s1;
    FDYXNJYFJLRJDR-LBPRGKRZSA-N    		 COC1=CC(=O)N[CH]1Cc2c[nH]c3ccccc23; COC1
    =CC(=O)N[C@H]1Cc2c[nH]c3ccccc23; COC1=CC
    (=O)NC1Cc2c[nH]c3c2cccc3; COC1=CC(=O)N[C
    @H]1Cc2c[nH]c3c2cccc3; O=C1C=C(OC)C(Cc2c
    [NH]c3ccccc23)N1    		 (5S)-5-[(1H-indol-3-yl)methyl]-4-methoxy-1,5-dihydro-2H-pyrrol-2-one
    10017 84O 4 C14 H18 Cl N O4 S2 InChI=1S/C14H18ClNO4S2/c1
    -20-14(17)10-7-13(22(16,1
    8)19)11(15)8-12(10)21-9-5
    -3-2-4-6-9/h7-9H,2-6H2,1H
    3,(H2,16,18,19);
    PURDMVQHUYFOQM-UHFFFAOYSA-N    		 COC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N
    ; COC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=
    O)=O    		 methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate
    10018 84P 1 C21 H19 N9 O InChI=1S/C21H19N9O/c1-28-
    10-15(9-22-28)14-4-6-17-1
    8(8-14)29(27-25-17)11-16-
    5-7-20-23-19(12-30(20)26-
    16)24-21(31)13-2-3-13/h4-
    10,12-13H,2-3,11H2,1H3,(H
    ,24,31);
    HQYWUQYKIZIEDW-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc3nnn(Cc4ccc5nc(NC(=O)C6CC
    6)cn5n4)c3c2; Cn1cc(cn1)c2ccc3c(c2)n(nn3
    )Cc4ccc5nc(cn5n4)NC(=O)C6CC6; c1c(cn(C)n
    1)c6cc5n(Cc4ccc2n(cc(n2)NC(=O)C3CC3)n4)n
    nc5cc6    		 N-(6-{[6-(1-methyl-1H-pyrazol-4-yl)-1H-benzotriazol-1-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
    10019 84Q 4 C34 H68 N O8 P InChI=1S/C34H68NO8P/c1-30
    (2)23-19-15-11-7-5-9-13-1
    7-21-25-32(36)40-29-34(43
    -44(38,39)41-28-27-35)42-
    33(37)26-22-18-14-10-6-8-
    12-16-20-24-31(3)4/h30-31
    ,34H,5-29,35H2,1-4H3,(H,3
    8,39)/t34-/m0/s1;
    TWGQVFCVUIINRS-UMSFTDKQSA-N    		 CC(C)CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC
    CCCCCCCC(C)C)O[P](O)(=O)OCCN; CC(C)CCCCC
    CCCCCCC(=O)OC[CH](OC(=O)CCCCCCCCCCCC(C)C
    )O[P](O)(=O)OCCN; CC(C)CCCCCCCCCCCC(=O)O
    C[C@@H](OC(=O)CCCCCCCCCCCC(C)C)OP(=O)(O)
    OCCN; CC(C)CCCCCCCCCCCC(=O)OCC(OC(=O)CCC
    CCCCCCCCC(C)C)OP(=O)(O)OCCN    		 [(2S)-2-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-(13-methyltetradecanoyloxy)ethyl] 13-methyltetradecanoate;
    1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine
    10020 84R 1 C16 H16 N4 O2 S InChI=1S/C16H16N4O2S/c17-
    11-7-10(8-12(21)9-11)15-1
    8-13-1-6-23-14(13)16(19-1
    5)20-2-4-22-5-3-20/h1,6-9
    ,21H,2-5,17H2;
    GTKGIORNQYOWBR-UHFFFAOYSA-N    		 c1csc2c1nc(nc2N3CCOCC3)c4cc(cc(c4)O)N; N
    c1cc(O)cc(c1)c2nc3ccsc3c(n2)N4CCOCC4    		 3-azanyl-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
    10021 84S 1 C21 H17 F2 N9 O InChI=1S/C21H17F2N9O/c1-3
    0-9-14(8-24-30)13-4-6-18-
    27-28-20(31(18)10-13)21(2
    2,23)15-5-7-17-25-16(11-3
    2(17)29-15)26-19(33)12-2-
    3-12/h4-12H,2-3H2,1H3,(H,
    26,33);
    RLLSEIXUTRQGNA-UHFFFAOYSA-N    		 Cn1cc(cn1)c2ccc3nnc(n3c2)C(c4ccc5nc(cn5n
    4)NC(=O)C6CC6)(F)F; c1(cnn(C)c1)c6cn5c(n
    nc5C(c4ccc2n(cc(n2)NC(=O)C3CC3)n4)(F)F)c
    c6; Cn1cc(cn1)c2ccc3nnc(n3c2)C(F)(F)c4cc
    c5nc(NC(=O)C6CC6)cn5n4    		 N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
    10022 84T
    ZINC000098208590    		 2 C16 H25 N6 O8 P InChI=1S/C16H25N6O8P/c1-7
    (2)11(24)12(25)15(26)21-3
    1(27,28)29-4-8-3-9(23)16(
    30-8)22-6-20-10-13(17)18-
    5-19-14(10)22/h5-9,11-12,
    16,23-25H,3-4H2,1-2H3,(H2
    ,17,18,19)(H2,21,26,27,28
    )/t8-,9-,11+,12-,16+/m0/s
    1;
    KHSKVNAFZAVNFC-UVIICUSPSA-N    		 CC(C)[C@H]([C@@H](C(=O)NP(=O)(O)OC[C@@H]
    1C[C@@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O;
    CC(C)[C@@H](O)[C@H](O)C(=O)N[P](O)(=O)O
    C[C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N)ncn
    c23; CC(C)C(C(C(=O)NP(=O)(O)OCC1CC(C(O1)
    n2cnc3c2ncnc3N)O)O)O; CC(C)[CH](O)[CH](O
    )C(=O)N[P](O)(=O)OC[CH]1C[CH](O)[CH](O1)
    n2cnc3c(N)ncnc23; O=C(NP(=O)(O)OCC3OC(n2
    cnc1c(ncnc12)N)C(O)C3)C(O)C(O)C(C)C    		 [(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-N-[(2S,3R)-4-methyl-2,3-bis(oxidanyl)pentanoyl]phosphonamidic acid
    10023 84U 1 C23 H21 F N4 O2 S InChI=1S/C23H21FN4O2S/c24
    -17-3-1-15(2-4-17)14-25-1
    8-11-16(12-19(29)13-18)22
    -26-20-5-10-31-21(20)23(2
    7-22)28-6-8-30-9-7-28/h1-
    5,10-13,25,29H,6-9,14H2;
    JKIPVCWQBMEVLI-UHFFFAOYSA-N    		 c1cc(ccc1CNc2cc(cc(c2)O)c3nc4ccsc4c(n3)N
    5CCOCC5)F; Oc1cc(NCc2ccc(F)cc2)cc(c1)c3n
    c4ccsc4c(n3)N5CCOCC5    		 3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol
    10024 84W 1 C13 H14 N5 O InChI=1S/C13H13N5O/c1-18-
    7-9(6-15-18)8-2-3-10-11(4
    -8)12(5-14)16-17-13(10)19
    /h2-4,6-7H,5,14H2,1H3,(H,
    17,19)/p+1;
    HUDGQDMMFLDCAM-UHFFFAOYSA-O    		 Cn1cc(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+];
    Cn1cc(cn1)c2ccc3C(=O)NN=C(C[NH3+])c3c2;
    Cn1cc(cn1)c1ccc2C(=O)NN=C(C[NH3+])c2c1    		 [7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium
    10025 84X 1 C23 H22 N4 O3 InChI=1S/C23H22N4O3/c28-1
    9-13-17(12-18(14-19)24-15
    -16-4-2-1-3-5-16)22-25-20
    -6-9-30-21(20)23(26-22)27
    -7-10-29-11-8-27/h1-6,9,1
    2-14,24,28H,7-8,10-11,15H
    2;
    NOLJEVWXVAGNIQ-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2cc(cc(c2)O)c3nc4ccoc4c(n3)
    N5CCOCC5; Oc1cc(NCc2ccccc2)cc(c1)c3nc4cc
    oc4c(n3)N5CCOCC5    		 3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol
    10026 84Z 7 C14 H12 Cl N O6 S2 InChI=1S/C14H12ClNO6S2/c1
    -22-14(17)10-7-13(24(16,2
    0)21)11(15)8-12(10)23(18,
    19)9-5-3-2-4-6-9/h2-8H,1H
    3,(H2,16,20,21);
    IGXGTYUIRLTUTM-UHFFFAOYSA-N    		 COC(=O)c1cc(c(cc1S(=O)(=O)c2ccccc2)Cl)S(
    =O)(=O)N; COC(=O)c1cc(c(Cl)cc1[S](=O)(=O
    )c2ccccc2)[S](N)(=O)=O    		 methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate
    10027 851
    CHEMBL1093339
    ZINC000049114192    		 2 C29 H36 N4 O2 S InChI=1S/C29H36N4O2S/c1-1
    9(30-2)27(34)31-25(21-13-
    7-4-8-14-21)29(35)33-18-1
    0-16-23(33)28-32-26-22(15
    -9-17-24(26)36-28)20-11-5
    -3-6-12-20/h3,5-6,9,11-12
    ,15,17,19,21,23,25,30H,4,
    7-8,10,13-14,16,18H2,1-2H
    3,(H,31,34)/t19-,23-,25-/
    m0/s1;
    ZMBDQSBUBMMIRB-QXWFJRNPSA-N    		 C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC
    [C@H]2c3nc4c(cccc4s3)c5ccccc5)NC; CN[CH]
    (C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2c3
    sc4cccc(c5ccccc5)c4n3; CN[C@@H](C)C(=O)N
    [C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3sc4ccc
    c(c5ccccc5)c4n3; O=C(NC(C(=O)N4CCCC4c1nc
    2c(cccc2s1)c3ccccc3)C5CCCCC5)C(NC)C; CC(
    C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc4c(cccc
    4s3)c5ccccc5)NC    		 N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide
    10028 852
    CHEMBL421518
    ZINC000003979523    		 1 C34 H35 N3 O9 InChI=1S/C34H35N3O9/c1-20
    (38)35-28(18-22-12-15-25(
    26(17-22)32(41)42)29(33(4
    3)44)34(45)46)30(39)36-27
    -9-5-6-16-37(31(27)40)19-
    21-10-13-24(14-11-21)23-7
    -3-2-4-8-23/h2-4,7-8,10-1
    5,17,27-29H,5-6,9,16,18-1
    9H2,1H3,(H,35,38)(H,36,39
    )(H,41,42)(H,43,44)(H,45,
    46)/t27-,28-/m0/s1;
    CGOGPQNYHFBUEF-NSOVKSMOSA-N    		 CC(=O)N[CH](Cc1ccc(C(C(O)=O)C(O)=O)c(c1)
    C(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccc
    cc4)C2=O; CC(=O)NC(Cc1ccc(c(c1)C(=O)O)C(
    C(=O)O)C(=O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(
    cc3)c4ccccc4; O=C(O)C(C(=O)O)c1c(C(=O)O)
    cc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(
    c2ccccc2)cc3)CCCC4; CC(=O)N[C@@H](Cc1ccc
    (C(C(O)=O)C(O)=O)c(c1)C(O)=O)C(=O)N[C@H]
    2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O; CC(=O)N
    [C@@H](Cc1ccc(c(c1)C(=O)O)C(C(=O)O)C(=O)
    O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4cc
    ccc4    		 2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXY-PHENYL}-MALONIC ACID;
    RU85052
    10029 853
    CHEMBL432359
    DB03712
    ZINC000014880878    		 1 C33 H35 N3 O7 InChI=1S/C33H35N3O7/c1-21
    (37)34-29(18-23-12-15-26(
    19-30(38)39)27(17-23)33(4
    2)43)31(40)35-28-9-5-6-16
    -36(32(28)41)20-22-10-13-
    25(14-11-22)24-7-3-2-4-8-
    24/h2-4,7-8,10-15,17,28-2
    9H,5-6,9,16,18-20H2,1H3,(
    H,34,37)(H,35,40)(H,38,39
    )(H,42,43)/t28-,29-/m0/s1;
    CEKLBQMULVLLTD-VMPREFPWSA-N    		 CC(=O)N[C@@H](Cc1ccc(CC(O)=O)c(c1)C(O)=O
    )C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C
    2=O; CC(=O)NC(Cc1ccc(c(c1)C(=O)O)CC(=O)O
    )C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4;
    CC(=O)N[C@@H](Cc1ccc(c(c1)C(=O)O)CC(=O)
    O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4cc
    ccc4; CC(=O)N[CH](Cc1ccc(CC(O)=O)c(c1)C(
    O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc
    4)C2=O; O=C(O)c1cc(ccc1CC(=O)O)CC(NC(=O)
    C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCC
    C4    		 5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID;
    RU85053
    10030 854 2 C15 H21 N O4 S InChI=1S/C15H21NO4S/c1-2-
    20-15(17)14-10-6-7-11-16(
    14)21(18,19)12-13-8-4-3-5
    -9-13/h3-5,8-9,14H,2,6-7,
    10-12H2,1H3/t14-/m0/s1;
    LVCFWVYKKRGZFQ-AWEZNQCLSA-N    		 CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc2ccccc2;
    CCOC(=O)[C@@H]1CCCCN1[S](=O)(=O)Cc2cccc
    c2; CCOC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccc
    cc2; CCOC(=O)C1CCCCN1S(=O)(=O)Cc2ccccc2;
    O=S(=O)(N1C(C(=O)OCC)CCCC1)Cc2ccccc2    		 ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
    10031 855
    CHEMBL570533
    DB07267
    ZINC000038440844    		 1 C19 H15 N5 InChI=1S/C19H15N5/c1-13-5
    -4-8-17(21-13)19-23-16-7-
    3-2-6-15(16)18(24-19)22-1
    4-9-11-20-12-10-14/h2-12H
    ,1H3,(H,20,22,23,24);
    JONFDFIXMPXTRH-UHFFFAOYSA-N    		 Cc1cccc(n1)c2nc3ccccc3c(n2)Nc4ccncc4; Cc
    1cccc(n1)c2nc(Nc3ccncc3)c4ccccc4n2; n2c1
    c(cccc1)c(nc2c3nc(ccc3)C)Nc4ccncc4    		 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine
    10032 856
    ZINC000002379611    		 1 C11 H12 O5 InChI=1S/C11H12O5/c1-15-1
    0(13)8-2-4-9(5-3-8)11(14)
    16-7-6-12/h2-5,12H,6-7H2,
    1H3;
    DJQMYWWZWUOCBQ-UHFFFAOYSA-N    		 COC(=O)c1ccc(cc1)C(=O)OCCO O 4-(2-hydroxyethyl) O 1-methyl benzene-1,4-dicarboxylate
    10033 857
    CHEMBL231568
    ZINC000014965294    		 2 C26 H26 Cl N5 O4 InChI=1S/C26H26ClN5O4/c1-
    28-25(33)22-14-19(9-10-29
    -22)35-18-6-8-23-21(13-18
    )31-26(36-23)30-16-5-7-20
    (27)24(12-16)34-15-17-4-3
    -11-32(17)2/h5-10,12-14,1
    7H,3-4,11,15H2,1-2H3,(H,2
    8,33)(H,30,31)/t17-/m0/s1;
    KMNCFOUKJYOZIF-KRWDZBQOSA-N    		 CNC(=O)c1cc(ccn1)Oc2ccc3c(c2)nc(o3)Nc4cc
    c(c(c4)OCC5CCCN5C)Cl; CNC(=O)c1cc(ccn1)O
    c2ccc3c(c2)nc(o3)Nc4ccc(c(c4)OC[C@@H]5CC
    C[N@]5C)Cl; O=C(NC)c5nccc(Oc1cc2nc(oc2cc
    1)Nc4ccc(Cl)c(OCC3N(C)CCC3)c4)c5; CNC(=O
    )c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[CH]5CCCN5
    C)c4)nc3c2)ccn1; CNC(=O)c1cc(Oc2ccc3oc(N
    c4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1    		 4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
    10034 858
    ZINC000169290619    		 2 C53 H78 N2 O12 InChI=1S/C53H78N2O12/c1-1
    1-37-24-31(3)23-32(4)25-4
    6(63-9)49-47(64-10)27-34(
    6)53(61,67-49)50(58)51(59
    )55-21-14-13-15-41(55)52(
    60)66-48(35(7)42(56)30-43
    (37)57)33(5)26-36-16-19-4
    4(45(28-36)62-8)65-39-17-
    18-40-38(29-39)20-22-54(4
    0)12-2/h17-18,20,22,24,26
    ,29,32,34-37,41-42,44-49,
    56,61H,11-16,19,21,23,25,
    27-28,30H2,1-10H3/b31-24+
    ,33-26+/t32-,34+,35+,36-,
    37+,41-,42-,44+,45+,46-,4
    7-,48+,49+,53+/m0/s1;
    CXVGRMOIFTUTMT-IUQQQLKSSA-N    		 CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3C
    CCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C
    4)OC)Oc5ccc6c(c5)ccn6CC)C)O)C)OC)OC)C)C;
    O=C5C(=O)N1CCCCC1C(=O)OC(C(=C/C4CCC(Oc3
    cc2ccn(c2cc3)CC)C(OC)C4)/C)C(C)C(O)CC(=O
    )C(C=C(CC(CC(OC)C6OC5(O)C(C)CC6OC)C)C)CC
    ; CC[C@@H]1/C=C(C)/C[C@H](C)C[C@H](OC)[C
    @H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=
    O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H
    ](O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](Oc5ccc
    6n(CC)ccc6c5)[C@@H](C4)OC; CC[C@@H]1\C=C
    (\C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C
    @@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@
    H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4C
    C[C@H]([C@@H](C4)OC)Oc5ccc6c(c5)ccn6CC)/
    C)O)C)OC)OC)C)/C; CC[CH]1C=C(C)C[CH](C)C
    [CH](OC)[CH]2O[C](O)([CH](C)C[CH]2OC)C(=
    O)C(=O)N3CCCC[CH]3C(=O)O[CH]([CH](C)[CH]
    (O)CC1=O)C(C)=C[CH]4CC[CH](Oc5ccc6n(CC)c
    cc6c5)[CH](C4)OC    		 C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN;
    L-709,858
    10035 859
    CHEMBL242237
    DB07268
    ZINC000014960224    		 2 C17 H15 N5 O2 InChI=1S/C17H15N5O2/c18-1
    6(24)13-6-1-2-7-14(13)21-
    15-8-9-19-17(22-15)20-11-
    4-3-5-12(23)10-11/h1-10,2
    3H,(H2,18,24)(H2,19,20,21
    ,22);
    QHPKKGUGRGRSGA-UHFFFAOYSA-N    		 O=C(N)c1ccccc1Nc2nc(ncc2)Nc3cc(O)ccc3; c
    1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3cccc(c3)O
    ; NC(=O)c1ccccc1Nc2ccnc(Nc3cccc(O)c3)n2    		 2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE
    10036 85A
    CHEMBL220035
    ZINC000014958271    		 2 C23 H22 Cl N7 O3 InChI=1S/C23H22ClN7O3/c24
    -16-10-18-20(11-17(16)27-
    13-15-4-6-26-7-5-15)33-8-
    2-1-3-9-34-22-19(12-25)28
    -14-21(30-22)31-23(32)29-
    18/h4-7,10-11,14,27H,1-3,
    8-9,13H2,(H2,29,30,31,32);
    ZUEAHWHCYOLVEP-UHFFFAOYSA-N    		 Clc4cc2c(OCCCCCOc1nc(cnc1C#N)NC(=O)N2)cc
    4NCc3ccncc3; c1cnccc1CNc2cc3c(cc2Cl)NC(=
    O)Nc4cnc(c(n4)OCCCCCO3)C#N; Clc1cc2NC(=O
    )Nc3cnc(C#N)c(OCCCCCOc2cc1NCc4ccncc4)n3    		 18-CHLORO-2-OXO-17-[(PYRIDIN-4-YLMETHYL)AMINO]-2,3,11,12,13,14-HEXAHYDRO-1H,10H-4,8-(AZENO)-9,15,1,3,6-BENZODIOXATRIAZACYCLOHEPTADECINE-7-CARBONITRILE;
    7-CHLORO-3-OXO-8-[(PYRIDIN-4-YLMETHYL)-AMINO]-11,17-DIOXA-2,4,20,22-TETRAAZA-TRICYCLO[16.3.1.0*5,10*]DOCOSA-1(21),5(10)6,8,18(22),19-HEXAENE-19-CARBONITRILE
    10037 85B
    CHEMBL5084377    		 2 C22 H22 F3 N3 O5 InChI=1S/C22H22F3N3O5/c1-
    13-9-15(10-14(2)18(13)33-
    21(3,4)19(29)30)11-28-20(
    31)27(12-26-28)16-5-7-17(
    8-6-16)32-22(23,24)25/h5-
    10,12H,11H2,1-4H3,(H,29,3
    0);
    IUEFKAHLCBNPMM-UHFFFAOYSA-N    		 Cc1cc(cc(c1OC(C)(C)C(=O)O)C)CN2C(=O)N(C=
    N2)c3ccc(cc3)OC(F)(F)F; Cc1cc(CN2N=CN(C2
    =O)c3ccc(OC(F)(F)F)cc3)cc(C)c1OC(C)(C)C(
    O)=O    		 2-[2,6-dimethyl-4-[[5-oxidanylidene-4-[4-(trifluoromethyloxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methyl-propanoic acid
    10038 85C
    ZINC000113026416    		 4 C22 H21 Cl N4 O4 InChI=1S/C22H21ClN4O4/c1-
    12-2-4-15(9-17(12)23)25-2
    2(31)24-10-13-3-5-16-14(8
    -13)11-27(21(16)30)18-6-7
    -19(28)26-20(18)29/h2-5,8
    -9,18H,6-7,10-11H2,1H3,(H
    2,24,25,31)(H,26,28,29)/t
    18-/m0/s1;
    DOEVCIHTTTYVCC-SFHVURJKSA-N    		 Cc1ccc(NC(=O)NCc2ccc3c(CN([CH]4CCC(=O)NC
    4=O)C3=O)c2)cc1Cl; Cc1ccc(NC(=O)NCc2ccc3
    c(CN([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl; c
    2c(CNC(=O)Nc1cc(Cl)c(C)cc1)cc3c(c2)C(N(C
    3)C4C(NC(CC4)=O)=O)=O; Cc1ccc(cc1Cl)NC(=
    O)NCc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O; C
    c1ccc(cc1Cl)NC(=O)NCc2ccc3c(c2)CN(C3=O)[
    C@H]4CCC(=O)NC4=O    		 1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea
    10039 85D 2 C10 H15 Br InChI=1S/C10H15Br/c1-10(2
    )8-4-3-7(6-11)9(10)5-8/h3
    ,8-9H,4-6H2,1-2H3/t8-,9-/
    m1/s1;
    SNAIDRDMHGKCAX-RKDXNWHRSA-N    		 CC1([C@@H]2CC=C([C@H]1C2)CBr)C; C2C1C(C)
    (C)C(C1)C(CBr)=C2; CC1(C2CC=C(C1C2)CBr)C
    ; CC1(C)[CH]2CC=C(CBr)[CH]1C2; CC1(C)[C@
    @H]2CC=C(CBr)[C@H]1C2    		 (1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
    10040 85E 1 C24 H18 F N6 O InChI=1S/C24H17FN6O/c1-31
    -23(22-18(10-26)15-5-3-2-
    4-13(15)9-20(22)25)19(12-
    28-31)14-6-7-16-17(8-14)2
    1(11-27)29-30-24(16)32/h2
    -9,12H,11,27H2,1H3,(H,30,
    32)/p+1;
    BPTYWAYMKBEXES-UHFFFAOYSA-O    		 Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])
    c4c(cc5ccccc5c4C#N)F; Cn1ncc(c2ccc3C(=O)
    NN=C(C[NH3+])c3c2)c1c4c(F)cc5ccccc5c4C#N
    ; N#Cc1c2ccccc2cc(F)c1c1n(C)ncc1c1ccc2C(
    =O)NN=C(C[NH3+])c2c1    		 {7-[(5M)-5-(1-cyano-3-fluoronaphthalen-2-yl)-1-methyl-1H-pyrazol-4-yl]-4-oxo-3,4-dihydrophthalazin-1-yl}methanaminium
    10041 85F
    ZINC000001730666    		 2 C6 H12 N2 O4 S InChI=1S/C6H12N2O4S/c7-3(
    5(9)10)1-13-2-4(8)6(11)12
    /h3-4H,1-2,7-8H2,(H,9,10)
    (H,11,12)/t3-,4-/m0/s1;
    DWPCPZJAHOETAG-IMJSIDKUSA-N    		 C([C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N; N[C
    H](CSC[CH](N)C(O)=O)C(O)=O; N[C@@H](CSC[
    C@H](N)C(O)=O)C(O)=O; C(C(C(=O)O)N)SCC(C
    (=O)O)N    		 (2R)-2-azanyl-3-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-propanoic acid;
    L-Lanthionine
    10042 85G
    CHEMBL3039113
    DB12444
    ZINC000001532828    		 0 C7 H14 N2 O3 InChI=1S/C7H14N2O3/c1-2-9
    -6(10)4-3-5(8)7(11)12/h5H
    ,2-4,8H2,1H3,(H,9,10)(H,1
    1,12)/t5-/m0/s1;
    DATAGRPVKZEWHA-YFKPBYRVSA-N    		 CCNC(=O)CCC(C(=O)O)N; CCNC(=O)CC[C@H](N)
    C(O)=O; CCNC(=O)CC[C@@H](C(=O)O)N; NC(C(
    O)=O)CCC(NCC)=O; CCNC(=O)CC[CH](N)C(O)=O    		 N-ethyl-L-glutamine
    10043 85H
    ZINC000004262457    		 3 C31 H23 Cl6 N2 O InChI=1S/C31H23Cl6N2O/c32
    -23-6-1-20(2-7-23)31(21-3
    -8-24(33)9-4-21)39-14-13-
    38(19-39)17-30(27-12-11-2
    6(35)16-29(27)37)40-18-22
    -5-10-25(34)15-28(22)36/h
    1-16,19,30-31H,17-18H2/q+
    1/t30-/m0/s1;
    CTKNMSVWMRRCPW-PMERELPUSA-N    		 Clc1ccc(cc1)C(c2ccc(Cl)cc2)[n+]3ccn(C[CH
    ](OCc4ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3; c1
    cc(ccc1C(c2ccc(cc2)Cl)[n+]3ccn(c3)CC(c4c
    cc(cc4Cl)Cl)OCc5ccc(cc5Cl)Cl)Cl; c1cc(cc
    c1C(c2ccc(cc2)Cl)[n+]3ccn(c3)C[C@@H](c4c
    cc(cc4Cl)Cl)OCc5ccc(cc5Cl)Cl)Cl; Clc1ccc
    (cc1)C(c2ccc(Cl)cc2)[n+]3ccn(C[C@H](OCc4
    ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3    		 1-[bis(4-chlorophenyl)methyl]-3-[(2~{R})-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole
    10044 85I 18 C35 H70 N O8 P InChI=1S/C35H70NO8P/c1-31
    (2)24-20-16-12-8-6-10-14-
    18-22-26-33(37)41-30-35(4
    4-45(39,40)42-29-28-36-5)
    43-34(38)27-23-19-15-11-7
    -9-13-17-21-25-32(3)4/h31
    -32,35-36H,6-30H2,1-5H3,(
    H,39,40)/t35-/m1/s1;
    JRBIDHJPLMRMHE-PGUFJCEWSA-N    		 CNCCO[P](O)(=O)O[C@H](COC(=O)CCCCCCCCCCC
    C(C)C)OC(=O)CCCCCCCCCCCC(C)C; CC(C)CCCCC
    CCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCC(C)C)OP
    (=O)(O)OCCNC; CNCCO[P](O)(=O)O[CH](COC(=
    O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)
    C; CC(C)CCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC
    CCCCCCCCCC(C)C)OP(=O)(O)OCCNC    		 [(2~{R})-2-[2-(methylamino)ethoxy-oxidanyl-phosphoryl]oxy-2-(13-methyltetradecanoyloxy)ethyl] 13-methyltetradecanoate
    10045 85J
    ZINC000013516142    		 0 C8 H16 N2 O3 InChI=1S/C8H16N2O3/c1-2-5
    -10-7(11)4-3-6(9)8(12)13/
    h6H,2-5,9H2,1H3,(H,10,11)
    (H,12,13)/t6-/m0/s1;
    PFRXQAMOMSLGRY-LURJTMIESA-N    		 CCCNC(=O)CCC(C(=O)O)N; CCCNC(=O)CC[C@H](
    N)C(O)=O; CCCNC(=O)CC[C@@H](C(=O)O)N; CC
    CNC(=O)CC[CH](N)C(O)=O; NC(CCC(NCCC)=O)C
    (O)=O    		 N-propyl-L-glutamine
    10046 85K 1 C23 H19 Cl F N6 O2 InChI=1S/C23H18ClFN6O2/c1
    -31-22(20-15(8-26)19(33-1
    2-3-4-12)7-17(24)21(20)25
    )16(10-28-31)11-2-5-13-14
    (6-11)18(9-27)29-30-23(13
    )32/h2,5-7,10,12H,3-4,9,2
    7H2,1H3,(H,30,32)/p+1;
    BZKIOORWZAXIBA-UHFFFAOYSA-O    		 N#Cc1c(OC2CC2)cc(Cl)c(F)c1c1n(C)ncc1c1cc
    c2C(=O)NN=C(C[NH3+])c2c1; Cn1c(c(cn1)c2c
    cc3c(c2)C(=NNC3=O)C[NH3+])c4c(c(cc(c4F)C
    l)OC5CC5)C#N; Cn1ncc(c2ccc3C(=O)NN=C(C[N
    H3+])c3c2)c1c4c(F)c(Cl)cc(OC5CC5)c4C#N    		 (7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium
    10047 85L 0 C3 H6 Au2 Cl2 N O2 S InChI=1S/C3H7NO2S.2Au.2Cl
    H/c4-2(1-7)3(5)6;;;;/h2,7
    H,1,4H2,(H,5,6);;;2*1H/q;
    2*+1;;/p-3/t2-;;;;/m0....
    /s1;
    FTGBJDXQQWTBOM-AIDJSRAFSA-K    		 C(C(C(=O)O)N)[S-]([Au]Cl)[Au]Cl; N[CH](C
    [S-]([Au]Cl)[Au]Cl)C(O)=O; C([C@@H](C(=O
    )O)N)[S-]([Au]Cl)[Au]Cl; N[C@@H](C[S-]([
    Au]Cl)[Au]Cl)C(O)=O    		 [[(2~{R})-2-azanyl-3-oxidanylidene-propyl]-(chloranylaurio)sulfanuidyl]-chloranyl-gold
    10048 85M 2 C28 H31 N O4 InChI=1S/C28H31NO4/c1-19-
    25-13-10-23(31)18-26(25)3
    3-28(27(19)20-4-8-22(30)9
    -5-20)21-6-11-24(12-7-21)
    32-17-16-29-14-2-3-15-29/
    h4-13,18-19,27-28,30-31H,
    2-3,14-17H2,1H3/t19-,27-,
    28-/m0/s1;
    DAXBQRCWNLRGAD-MDZDMXMASA-N    		 C[C@@H]1[C@H]([C@@H](Oc2cc(O)ccc12)c3ccc
    (OCCN4CCCC4)cc3)c5ccc(O)cc5; C1CCCN1CCOc
    2ccc(cc2)C4Oc3c(ccc(c3)O)C(C)C4c5ccc(O)c
    c5; C[C@H]1c2ccc(cc2O[C@H]([C@@H]1c3ccc(
    cc3)O)c4ccc(cc4)OCCN5CCCC5)O; C[CH]1[CH]
    ([CH](Oc2cc(O)ccc12)c3ccc(OCCN4CCCC4)cc3
    )c5ccc(O)cc5; CC1c2ccc(cc2OC(C1c3ccc(cc3
    )O)c4ccc(cc4)OCCN5CCCC5)O    		 (2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-ol
    10049 85N 16 C39 H76 N O7 InChI=1S/C39H75NO7/c1-33(
    2)26-22-18-14-10-8-12-16-
    20-24-28-36(41)45-32-38(4
    6-31-35(39(43)44)30-40(5,
    6)7)47-37(42)29-25-21-17-
    13-9-11-15-19-23-27-34(3)
    4/h33-35,38H,8-32H2,1-7H3
    /p+1/t35-,38+/m0/s1;
    HRFZWHLOBWLUBX-ZGAWMTGXSA-O    		 CC(C)CCCCCCCCCCCC(=O)OC[CH](OC[CH](C[N+]
    (C)(C)C)C(O)=O)OC(=O)CCCCCCCCCCCC(C)C; C
    C(C)CCCCCCCCCCCC(=O)OCC(OCC(C[N+](C)(C)C
    )C(=O)O)OC(=O)CCCCCCCCCCCC(C)C; CC(C)CCC
    CCCCCCCCC(=O)OC[C@H](OC[C@H](C[N+](C)(C)
    C)C(=O)O)OC(=O)CCCCCCCCCCCC(C)C; CC(C)CC
    CCCCCCCCCC(=O)OC[C@H](OC[C@H](C[N+](C)(C
    )C)C(O)=O)OC(=O)CCCCCCCCCCCC(C)C    		 [(2~{S})-2-[[(1~{R})-1,2-bis(13-methyltetradecanoyloxy)ethoxy]methyl]-3-oxidanyl-3-oxidanylidene-propyl]-trimethyl-azanium
    10050 85O 1 C24 H31 N2 O4 InChI=1S/C24H31N2O4/c1-6-
    14-12-26(3)18-11-17(14)24
    (13-27,23(28)30-5)20(26)1
    0-16-15-8-7-9-19(29-4)22(
    15)25(2)21(16)18/h6-9,17-
    18,20,27H,10-13H2,1-5H3/q
    +1/b14-6-/t17-,18-,20-,24
    +,26-/m0/s1;
    LXYOQAOPFZZHKS-ROHZQTCMSA-N    		 O=C(OC)C1(CO)C2Cc3c(C4CC1C(=C\C)/C[N+]24
    C)n(C)c1c(OC)cccc31; COC(=O)[C@]1(CO)[C@
    H]2C[C@H]3c4n(C)c5c(OC)cccc5c4C[C@@H]1[N
    @@+]3(C)C\C2=C\C; CC=C1C[N+]2(C3Cc4c5ccc
    c(c5n(c4C2CC1C3(CO)C(=O)OC)C)OC)C; C/C=C
    \1/C[N@@+]2([C@H]3Cc4c5cccc(c5n(c4[C@@H]
    2C[C@@H]1[C@@]3(CO)C(=O)OC)C)OC)C; COC(=
    O)[C]1(CO)[CH]2C[CH]3c4n(C)c5c(OC)cccc5c
    4C[CH]1[N+]3(C)CC2=CC    		 12-methoxy-Nb-methylvoachalotine
    10051 85P 1 C16 H9 Cl F N O5 S InChI=1S/C16H9ClFNO5S/c17
    -10-3-1-9(2-4-10)15-8-13(
    16(20)21)12-7-11(24-25(18
    ,22)23)5-6-14(12)19-15/h1
    -8H,(H,20,21);
    JIDKWLMRAUBGRX-UHFFFAOYSA-N    		 OC(=O)c1cc(nc2ccc(O[S](F)(=O)=O)cc12)c3c
    cc(Cl)cc3; c1cc(ccc1c2cc(c3cc(ccc3n2)OS(
    =O)(=O)F)C(=O)O)Cl; c1(ccc3c(c1)c(C(O)=O
    )cc(c2ccc(cc2)Cl)n3)OS(F)(=O)=O    		 2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
    10052 85Q 4 C19 H18 Cl2 N2 O2 InChI=1S/C19H18Cl2N2O2/c2
    0-11-18(24)23-12-14(13-5-
    2-1-3-6-13)9-17(23)19(25)
    22-16-8-4-7-15(21)10-16/h
    1-8,10,14,17H,9,11-12H2,(
    H,22,25)/t14-,17+/m0/s1;
    WELUOUAMWVTFIH-WMLDXEAASA-N    		 c1ccc(cc1)[C@H]2C[C@@H](N(C2)C(=O)CCl)C(
    =O)Nc3cccc(c3)Cl; c1ccc(cc1)C2CC(N(C2)C(
    =O)CCl)C(=O)Nc3cccc(c3)Cl; ClCC(=O)N1C[C
    @H](C[C@@H]1C(=O)Nc2cccc(Cl)c2)c3ccccc3;
    ClCC(=O)N1C[CH](C[CH]1C(=O)Nc2cccc(Cl)c
    2)c3ccccc3    		 (2R,4R)-1-(2-chloranylethanoyl)-N-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide
    10053 85R 3 C41 H79 O13 P InChI=1S/C41H79O13P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-34(42)51-31-33
    (32-52-55(49,50)54-41-39(
    47)37(45)36(44)38(46)40(4
    1)48)53-35(43)30-28-26-24
    -22-20-18-16-14-12-10-8-6
    -4-2/h33,36-41,44-48H,3-3
    2H2,1-2H3,(H,49,50)/t33-,
    36-,37-,38+,39+,40+,41-/m
    1/s1;
    IBUKXRINTKQBRQ-PLWKSVIPSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)
    O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](
    O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC; CCCCCC
    CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H]
    ([C@H](C([C@H]([C@@H]1O)O)O)O)O)OC(=O)CC
    CCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[CH
    ](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O
    )[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC; CC
    CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C
    (C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC    		 [(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
    10054 85S
    CHEMBL4071580
    ZINC000584905352    		 2 C26 H30 N8 O2 InChI=1S/C26H30N8O2/c1-18
    (35)31-9-11-32(12-10-31)2
    1-4-2-3-19(15-21)24-16-22
    (25-26(27)28-17-30-34(24)
    25)23-5-8-29-33(23)20-6-1
    3-36-14-7-20/h2-5,8,15-17
    ,20H,6-7,9-14H2,1H3,(H2,2
    7,28,30);
    BYWWTRGEAVDHNY-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4n3ncnc4
    N)c5ccnn5C6CCOCC6; c14c(ncnn1c(c2cc(ccc2
    )N3CCN(C(=O)C)CC3)cc4c6n(C5CCOCC5)ncc6)N
    ; CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4ccnn4
    C5CCOCC5)c6n3ncnc6N    		 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one
    10055 85T 4 C10 H15 N4 O13 P3 InChI=1S/C10H15N4O13P3/c1
    1-3-5-8(15)6(25-9(5)14-2-
    1-7(12)13-10(14)16)4-24-2
    9(20,21)27-30(22,23)26-28
    (17,18)19/h1-2,5-6,8-9,15
    H,4H2,(H,20,21)(H,22,23)(
    H2,12,13,16)(H2,17,18,19)
    /t5-,6+,8-,9+/m0/s1;
    DZFZBFCEJVKCLY-JWIUVKOKSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)OP(=O)(O)O)O)C#N; NC1=NC(=O)N(C=C
    1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O
    [P](O)(O)=O)[C@@H](O)[C@@H]2C#N; C1=CN(C
    (=O)N=C1N)[C@H]2[C@H]([C@@H](C(O2)COP(=O
    )(O)OP(=O)(O)OP(=O)(O)O)O)C#N; NC1=NC(=O
    )N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)[CH](O)[CH]2C#N; O=P(O)(O
    )OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(N)=NC2=
    O)C(C#N)C1O    		 4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one
    10056 85U
    CHEMBL5173678    		 4 C30 H36 N10 O7 InChI=1S/C30H36N10O7/c1-4
    6-28(44)17-11-16-6-7-18(1
    3-19(16)20(41)12-17)39-30
    (45)35-9-3-2-8-33-29(32)3
    4-10-4-5-21-23(42)24(43)2
    7(47-21)40-15-38-22-25(31
    )36-14-37-26(22)40/h4-7,1
    1-15,21,23-24,27,41-43H,2
    -3,8-10H2,1H3,(H2,31,36,3
    7)(H3,32,33,34)(H2,35,39,
    45)/b5-4+/t21-,23-,24-,27
    -/m1/s1;
    JYIRWTZMMGLPFI-HMZLUZKYSA-N    		 COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC(
    =N)NCC=CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O; C
    OC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC=C
    [CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc4
    5)ccc2c1; [H]/N=C(\NCCCCNC(=O)Nc1ccc2cc(
    cc(c2c1)O)C(=O)OC)/NC/C=C/[C@@H]3[C@H]([
    C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O; COC(=
    O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC\C=C\[C
    @H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)nc
    nc45)ccc2c1    		 methyl 6-[4-[[~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
    10057 85V 2 C23 H23 Cl N2 O5 InChI=1S/C23H23ClN2O5/c24
    -15-8-17-16(7-14(15)12-1-
    3-13(4-2-12)23(11-27)5-6-
    23)25-22(26-17)31-19-10-3
    0-20-18(28)9-29-21(19)20/
    h1-4,7-8,18-21,27-28H,5-6
    ,9-11H2,(H,25,26)/t18-,19
    -,20-,21-/m1/s1;
    IMVYDTHPRTUISR-XRXFAXGQSA-N    		 c1cc(ccc1c2cc3c(cc2Cl)[nH]c(n3)OC4COC5C4
    OCC5O)C6(CC6)CO; OCC1(CC1)c2ccc(cc2)c3cc
    4nc([nH]c4cc3Cl)O[C@@H]5CO[C@@H]6[C@H](O
    )CO[C@H]56; OCC1(CC1)c2ccc(cc2)c3cc4nc([
    nH]c4cc3Cl)O[CH]5CO[CH]6[CH](O)CO[CH]56;
    c6c(C1(CO)CC1)ccc(c2c(cc3c(c2)nc(n3)OC5
    C4C(C(CO4)O)OC5)Cl)c6; c1cc(ccc1c2cc3c(c
    c2Cl)[nH]c(n3)O[C@@H]4CO[C@H]5[C@@H]4OC[
    C@H]5O)C6(CC6)CO    		 1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol
    10058 85X
    CHEMBL302449
    DB17029
    ZINC000001554668    		 2 C24 H18 N4 O InChI=1S/C24H18N4O/c1-27-
    17-9-4-2-7-14(17)20-21-16
    (13-26-24(21)29)19-15-8-3
    -5-10-18(15)28(12-6-11-25
    )23(19)22(20)27/h2-5,7-10
    H,6,12-13H2,1H3,(H,26,29);
    VWVYILCFSYNJHF-UHFFFAOYSA-N    		 Cn1c2ccccc2c3c1c4n(CCC#N)c5ccccc5c4c6CNC
    (=O)c36; Cn1c2ccccc2c3c1c4c(c5ccccc5n4CC
    C#N)c6c3C(=O)NC6    		 12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole;
    Go 6976
    10059 85Y 0 C21 H22 N3 O9 P InChI=1S/C21H22N3O9P/c25-
    16-8-18(33-17(16)11-32-34
    (29,30)31)24-10-15(20(27)
    23-21(24)28)19(26)22-9-12
    -5-6-13-3-1-2-4-14(13)7-1
    2/h1-7,10,16-18,25H,8-9,1
    1H2,(H,22,26)(H,23,27,28)
    (H2,29,30,31)/t16-,17+,18
    +/m0/s1;
    OIDHQCJPEWHGIY-RCCFBDPRSA-N    		 C3(N(C=C(C(=O)NCc2cc1ccccc1cc2)C(N3)=O)C
    4OC(C(C4)O)COP(O)(=O)O)=O; c1ccc2cc(ccc2
    c1)CNC(=O)C3=CN(C(=O)NC3=O)C4CC(C(O4)COP
    (=O)(O)O)O; c1ccc2cc(ccc2c1)CNC(=O)C3=CN
    (C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)COP(=
    O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=
    O)N2C=C(C(=O)NCc3ccc4ccccc4c3)C(=O)NC2=O
    ; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N
    2C=C(C(=O)NCc3ccc4ccccc4c3)C(=O)NC2=O    		 2'-deoxy-5-{[(naphthalen-2-yl)methyl]carbamoyl}uridine 5'-(dihydrogen phosphate)
    10060 85Z
    CHEMBL3427397
    ZINC000231375201    		 2 C26 H19 F O5 InChI=1S/C26H19FO5/c1-15-
    12-18(27)7-9-20(15)25-22(
    21-10-8-19(28)14-23(21)32
    -26(25)31)13-17-4-2-16(3-
    5-17)6-11-24(29)30/h2-12,
    14,28H,13H2,1H3,(H,29,30)
    /b11-6+;
    OESYVSZPQCBFQS-IZZDOVSWSA-N    		 Cc1cc(F)ccc1C2=C(Cc3ccc(\C=C\C(O)=O)cc3)
    c4ccc(O)cc4OC2=O; Cc1cc(ccc1C2=C(c3ccc(c
    c3OC2=O)O)Cc4ccc(cc4)C=CC(=O)O)F; Cc1cc(
    ccc1C2=C(c3ccc(cc3OC2=O)O)Cc4ccc(cc4)/C=
    C/C(=O)O)F; Cc1cc(F)ccc1C2=C(Cc3ccc(C=CC
    (O)=O)cc3)c4ccc(O)cc4OC2=O    		 (E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic acid
    10061 860 3 C17 H13 Cl N2 O InChI=1S/C17H13ClN2O/c18-
    14-6-3-4-12(8-14)9-17(21)
    20-16-11-19-10-13-5-1-2-7
    -15(13)16/h1-8,10-11H,9H2
    ,(H,20,21);
    VFGOVUIYBMUVAD-UHFFFAOYSA-N    		 c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl; Clc
    1cccc(c1)CC(=O)Nc1cncc2ccccc21; Clc1cccc
    (CC(=O)Nc2cncc3ccccc23)c1    		 2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide
    10062 861
    CHEMBL109278
    ZINC000026970797    		 6 C25 H33 N O7 S InChI=1S/C25H33NO7S/c1-30
    -22-16-20(17-23(31-2)24(2
    2)32-3)12-9-15-33-25(27)2
    1-13-7-8-14-26(21)34(28,2
    9)18-19-10-5-4-6-11-19/h4
    -6,10-11,16-17,21H,7-9,12
    -15,18H2,1-3H3/t21-/m0/s1;
    WUVVOAPMLQTLBJ-NRFANRHFSA-N    		 COc1cc(cc(c1OC)OC)CCCOC(=O)[C@@H]2CCCCN2
    S(=O)(=O)Cc3ccccc3; COc1cc(cc(c1OC)OC)CC
    COC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3; COc1c
    c(CCCOC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3cccc
    c3)cc(OC)c1OC; COc1cc(CCCOC(=O)[C@@H]2CC
    CCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC; O=S
    (=O)(N2C(C(=O)OCCCc1cc(OC)c(OC)c(OC)c1)C
    CCC2)Cc3ccccc3    		 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
    10063 862
    CHEMBL4588202    		 1 C23 H25 N9 O2 InChI=1S/C23H25N9O2/c1-3-
    19(34)30-10-4-5-17(11-30)
    32-23-20(22(24)25-13-26-2
    3)21(28-32)18-12-31(29-27
    -18)16-8-6-15(7-9-16)14(2
    )33/h6-9,12-13,17H,3-5,10
    -11H2,1-2H3,(H2,24,25,26)
    /t17-/m1/s1;
    DMPCFHLMZNTFEB-QGZVFWFLSA-N    		 CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)c5c
    cc(cc5)C(=O)C)c(ncn3)N; CCC(=O)N1CCC[CH]
    (C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N
    )ncnc25; CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2
    )c4cn(nn4)c5ccc(cc5)C(=O)C)c(ncn3)N; CCC
    (=O)N1CCC[C@H](C1)n2nc(c3cn(nn3)c4ccc(cc
    4)C(C)=O)c5c(N)ncnc25    		 1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
    10064 863 5 C20 H28 N2 O3 InChI=1S/C20H28N2O3/c1-13
    (2)22-19(23)20(3,4)18(21-
    22)14-10-11-16(24-5)17(12
    -14)25-15-8-6-7-9-15/h10-
    13,15H,6-9H2,1-5H3;
    XDNJVOAEUWIGML-UHFFFAOYSA-N    		 COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(
    C)C; CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OC3C
    CCC3)OC)(C)C    		 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one
    10065 864
    DB07269
    ZINC000016052376    		 3 C22 H29 N2 O6 P InChI=1S/C22H29N2O6P/c1-1
    5(2)20(24-22(27)30-13-16-
    7-4-3-5-8-16)31(28,29)14-
    19(21(25)26)18-10-6-9-17(
    11-18)12-23/h3-11,15,19-2
    0H,12-14,23H2,1-2H3,(H,24
    ,27)(H,25,26)(H,28,29)/t1
    9-,20+/m0/s1;
    SFUOOKBZBVUDBC-VQTJNVASSA-N    		 CC(C)[C@H](NC(=O)OCc1ccccc1)[P@@](=O)(C[
    C@@H](c2cccc(c2)CN)C(=O)O)O; CC(C)[CH](N
    C(=O)OCc1ccccc1)[P](O)(=O)C[CH](C(O)=O)c
    2cccc(CN)c2; CC(C)C(NC(=O)OCc1ccccc1)P(=
    O)(CC(c2cccc(c2)CN)C(=O)O)O; CC(C)[C@H](
    NC(=O)OCc1ccccc1)[P@@](O)(=O)C[C@H](C(O)
    =O)c2cccc(CN)c2; O=C(O)C(c1cccc(c1)CN)CP
    (=O)(O)C(NC(=O)OCc2ccccc2)C(C)C    		 (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-METHYLPROPYL](HYDROXY)PHOSPHORYL]PROPANOIC ACID
    10066 865
    ZINC000142182124    		 2 C37 H36 N6 O4 InChI=1S/C37H36N6O4/c1-25
    -14-15-40-36(42-21-18-39-
    24-42)33(25)30-11-5-10-28
    -29(12-6-22-47-31-13-4-8-
    26-7-2-3-9-27(26)31)35(37
    (45)46)43(34(28)30)23-32(
    44)41-19-16-38-17-20-41/h
    2-5,7-11,13-15,18,21,24,3
    8H,6,12,16-17,19-20,22-23
    H2,1H3,(H,45,46);
    ZZKICOFWGKKSRR-UHFFFAOYSA-N    		 Cc1ccnc(n2ccnc2)c1c3cccc4c(CCCOc5cccc6cc
    ccc56)c(n(CC(=O)N7CCNCC7)c34)C(O)=O; Cc1
    ccnc(c1c2cccc3c2n(c(c3CCCOc4cccc5c4cccc5
    )C(=O)O)CC(=O)N6CCNCC6)n7ccnc7; O=C(N1CC
    NCC1)Cn5c4c(c3c(ccnc3n2ccnc2)C)cccc4c(c5
    C(=O)O)CCCOc7c6ccccc6ccc7    		 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
    10067 866
    ZINC000039187981    		 2 C23 H21 Cl2 F4 N5 O3 InChI=1S/C23H21Cl2F4N5O3/
    c1-2-33(21(36)18-16(24)4-
    3-5-17(18)25)12-22(37,23(
    27,28)29)11-31-20(35)15-1
    0-32-34(19(15)30)14-8-6-1
    3(26)7-9-14/h3-10,37H,2,1
    1-12,30H2,1H3,(H,31,35)/t
    22-/m0/s1;
    LKQMULLPLYLIGW-QFIPXVFZSA-N    		 CCN(C[C@@](CNC(=O)c1cnn(c1N)c2ccc(cc2)F)
    (C(F)(F)F)O)C(=O)c3c(cccc3Cl)Cl; CCN(CC(
    CNC(=O)c1cnn(c1N)c2ccc(cc2)F)(C(F)(F)F)O
    )C(=O)c3c(cccc3Cl)Cl; CCN(C[C](O)(CNC(=O
    )c1cnn(c1N)c2ccc(F)cc2)C(F)(F)F)C(=O)c3c
    (Cl)cccc3Cl; Clc1cccc(Cl)c1C(=O)N(CC)CC(
    O)(C(F)(F)F)CNC(=O)c3cnn(c2ccc(F)cc2)c3N
    ; CCN(C[C@@](O)(CNC(=O)c1cnn(c1N)c2ccc(F
    )cc2)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl    		 5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
    10068 867
    CHEMBL5191769    		 4 C30 H38 N10 O7 InChI=1S/C30H38N10O7/c1-4
    6-28(44)17-11-16-6-7-18(1
    3-19(16)20(41)12-17)39-30
    (45)35-9-3-2-8-33-29(32)3
    4-10-4-5-21-23(42)24(43)2
    7(47-21)40-15-38-22-25(31
    )36-14-37-26(22)40/h6-7,1
    1-15,21,23-24,27,41-43H,2
    -5,8-10H2,1H3,(H2,31,36,3
    7)(H3,32,33,34)(H2,35,39,
    45)/t21-,23-,24-,27-/m1/s
    1;
    DMXKZVDCWGJXLG-VBHAUSMQSA-N    		 [H]/N=C(\NCCCCNC(=O)Nc1ccc2cc(cc(c2c1)O)
    C(=O)OC)/NCCC[C@@H]3[C@H]([C@H]([C@@H](O
    3)n4cnc5c4ncnc5N)O)O; COC(=O)c1cc(O)c2cc
    (NC(=O)NCCCCNC(=N)NCCC[C@H]3O[C@H]([C@H]
    (O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1; COC
    (=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC(=N)
    NCCCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O; COC(=
    O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[CH]3
    O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc
    2c1    		 methyl 6-[4-[[~{N}-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
    10069 868 4 C14 H28 N3 O8 P S InChI=1S/C14H28N3O8PS/c1-
    9(15)13(21)27-7-6-16-10(1
    8)4-5-17-12(20)11(19)14(2
    ,3)8-25-26(22,23)24/h9,11
    ,19H,4-8,15H2,1-3H3,(H,16
    ,18)(H,17,20)(H2,22,23,24
    )/t9-,11-/m1/s1;
    YOANCVNRLJJRIX-MWLCHTKSSA-N    		 C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(
    C)COP(=O)(O)O)O)N; C[CH](N)C(=O)SCCNC(=O
    )CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O; CC
    (C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(
    O)O)O)N; C[C@@H](N)C(=O)SCCNC(=O)CCNC(=O
    )[C@@H](O)C(C)(C)CO[P](O)(O)=O    		 S-[2-[3-[[(2S)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (2R)-2-azanylpropanethioate
    10070 869
    CHEMBL1230604
    DB02850    		 3 C23 H26 N2 O5 S InChI=1S/C23H26N2O5S/c1-1
    4-17(21(26)18-13-24-25(22
    (18)27)23(2,3)4)11-12-19(
    31(6,28)29)20(14)15-7-9-1
    6(30-5)10-8-15/h7-13,27H,
    1-6H3;
    AVFXBZIGDFPGBY-UHFFFAOYSA-N    		 Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O)
    c3cnn(c3O)C(C)(C)C; O=C(c1c(O)n(nc1)C(C)
    (C)C)c3ccc(c(c2ccc(OC)cc2)c3C)S(=O)(=O)C
    ; COc1ccc(cc1)c2c(C)c(ccc2[S](C)(=O)=O)C
    (=O)c3cnn(c3O)C(C)(C)C    		 (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)[6-(METHYLSULFONYL)-4'-METHOXY-2-METHYL-1,1'-BIPHENYL-3-YL]METHANONE;
    (1-TERT-BUTYL-5-HYDROXY-1H-PYRAZOL-4-YL)-(6-METHANESULFONYL-4'-METHOXY-2-METHYL-BIPHENYL-3-YL)-METHANONE
    10071 86A
    ZINC000016052377    		 3 C22 H29 N4 O6 P InChI=1S/C22H29N4O6P/c1-1
    4(2)20(26-18(27)12-11-15-
    7-4-3-5-8-15)33(30,31)32-
    19(21(28)29)16-9-6-10-17(
    13-16)25-22(23)24/h3-10,1
    3-14,19-20H,11-12H2,1-2H3
    ,(H,26,27)(H,28,29)(H,30,
    31)(H4,23,24,25)/t19-,20+
    /m0/s1;
    FCWKSOJGKKFIAW-VQTJNVASSA-N    		 [H]N=C(N)Nc1cccc(c1)C(C(=O)O)OP(=O)(C(C(
    C)C)NC(=O)CCc2ccccc2)O; CC(C)[C@H](NC(=O
    )CCc1ccccc1)[P@@](O)(=O)O[C@H](C(O)=O)c2
    cccc(NC(N)=N)c2; [H]/N=C(/N)\Nc1cccc(c1)
    [C@@H](C(=O)O)O[P@](=O)([C@H](C(C)C)NC(=
    O)CCc2ccccc2)O; O=C(NC(C(C)C)P(=O)(O)OC(
    c1cc(NC(=[N@H])N)ccc1)C(=O)O)CCc2ccccc2;
    CC(C)[CH](NC(=O)CCc1ccccc1)[P](O)(=O)O[
    CH](C(O)=O)c2cccc(NC(N)=N)c2    		 (2S)-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL){[(S)-HYDROXY{(1R)-2-METHYL-1-[(3-PHENYLPROPANOYL)AMINO]PROPYL}PHOSPHORYL]OXY}ACETIC ACID
    10072 86B 6 C12 H20 N2 O4 S InChI=1S/C12H20N2O4S/c1-9
    (2)14-7-10(15)8-18-11-3-5
    -12(6-4-11)19(13,16)17/h3
    -6,9-10,14-15H,7-8H2,1-2H
    3,(H2,13,16,17)/t10-/m0/s
    1;
    AWVJYQXSBBLZMK-JTQLQIEISA-N    		 c1(S(=O)(=O)N)ccc(cc1)OCC(CNC(C)C)O; CC(
    C)NC[CH](O)COc1ccc(cc1)[S](N)(=O)=O; CC(
    C)NCC(COc1ccc(cc1)S(=O)(=O)N)O; CC(C)NC[
    C@@H](COc1ccc(cc1)S(=O)(=O)N)O; CC(C)NC[
    C@H](O)COc1ccc(cc1)[S](N)(=O)=O    		 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide;
    aryloxy-2-hydroxypropylammine sulfonamide
    10073 86C
    CHEMBL4845770    		 1 C21 H17 Cl F N5 O2 S InChI=1S/C21H17ClFN5O2S/c
    1-11-17(27-19-15(22)3-2-4
    -16(19)23)5-12-7-24-28(20
    (12)25-11)14-6-18(31-10-1
    4)21(29)26-13-8-30-9-13/h
    2-7,10,13,27H,8-9H2,1H3,(
    H,26,29);
    KDMADGZAPDHVHE-UHFFFAOYSA-N    		 Cc1c(cc2cnn(c2n1)c3cc(sc3)C(=O)NC4COC4)N
    c5c(cccc5Cl)F; Fc1cccc(Cl)c1Nc1cc2cnn(c3
    cc(sc3)C(=O)NC3COC3)c2nc1C; Cc1nc2n(ncc2
    cc1Nc3c(F)cccc3Cl)c4csc(c4)C(=O)NC5COC5    		 4-[5-(2-chloro-6-fluoroanilino)-6-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
    10074 86D
    CHEMBL4165848
    ZINC000230477048    		 1 C17 H10 F5 N O4 S InChI=1S/C17H10F5NO4S/c18
    -9-3-8(7-23)4-10(5-9)27-1
    2-1-2-13(28(25,26)16(19)2
    0)14-11(12)6-17(21,22)15(
    14)24/h1-5,15-16,24H,6H2/
    t15-/m0/s1;
    MXUSGDMIHGLCNC-HNNXBMFYSA-N    		 N#Cc1cc(cc(F)c1)Oc3c2CC(F)(F)C(c2c(cc3)S
    (=O)(=O)C(F)F)O; c1cc(c2c(c1Oc3cc(cc(c3)
    F)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)F; c1cc(c
    2c(c1Oc3cc(cc(c3)F)C#N)CC([C@H]2O)(F)F)S
    (=O)(=O)C(F)F; O[CH]1c2c(CC1(F)F)c(Oc3cc
    (F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F; O[C@H
    ]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S
    ](=O)(=O)C(F)F    		 3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile
    10075 86E
    CHEMBL5193786    		 1 C16 H11 Cl2 F N4 O2 InChI=1S/C16H11Cl2FN4O2/c
    1-23-7-9(6-21-23)22-16(25
    )12-4-8(5-20-12)15(24)13-
    10(17)2-3-11(18)14(13)19/
    h2-7,20H,1H3,(H,22,25);
    LIEUQFMVFKJKHX-UHFFFAOYSA-N    		 Cn1cc(cn1)NC(=O)c2cc(c[nH]2)C(=O)c3c(ccc
    (c3F)Cl)Cl; Cn1cc(NC(=O)c2[nH]cc(c2)C(=O
    )c3c(Cl)ccc(Cl)c3F)cn1    		 4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-2-carboxamide
    10076 86F 1 C12 H19 N3 O S InChI=1S/C12H19N3OS/c1-3-
    4-5-7-14-11(16)10-6-8-15(
    9-10)12(13)17-2/h1,10,13H
    ,4-9H2,2H3,(H,14,16)/b13-
    12-/t10-/m0/s1;
    WCNBRLZMISSXRP-AGKQBQDBSA-N    		 [H]/N=C(/N1CC[C@@H](C1)C(=O)NCCCC#C)\SC;
    CSC(=N)N1CC[CH](C1)C(=O)NCCCC#C; CSC(=N
    )N1CCC(C1)C(=O)NCCCC#C; CSC(=N)N1CC[C@@H
    ](C1)C(=O)NCCCC#C    		 (3~{S})-1-(iminomethyl)-~{N}-pent-4-ynyl-pyrrolidine-3-carboxamide
    10077 86G 3 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c1-24
    -13-15-4-2-3-14(9-15)10-1
    9(23)22-18-7-5-16(6-8-18)
    17-11-20-21-12-17/h2-9,11
    -12H,10,13H2,1H3,(H,20,21
    )(H,22,23);
    LTOKSVFUTQZXGU-UHFFFAOYSA-N    		 COCc1cccc(c1)CC(=O)Nc2ccc(cc2)c3c[nH]nc3
    ; COCc1cccc(CC(=O)Nc2ccc(cc2)c3c[nH]nc3)
    c1; COCc1cccc(c1)CC(=O)Nc1ccc(cc1)c1c[NH
    ]nc1    		 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide
    10078 86H
    CHEMBL5078023    		 1 C23 H20 Cl2 N6 O3 S InChI=1S/C23H20Cl2N6O3S/c
    24-18-2-1-3-20(21(18)25)3
    5(33,34)31-14-6-4-13(5-7-
    14)19-10-16(17-12-27-30-2
    2(17)29-19)23(32)28-15-8-
    9-26-11-15/h1-7,10,12,15,
    26,31H,8-9,11H2,(H,28,32)
    (H,27,29,30)/t15-/m1/s1;
    UKMBVWVIQHGQEM-OAHLLOKOSA-N    		 c1cc(c(c(c1)Cl)Cl)S(=O)(=O)Nc2ccc(cc2)c3
    cc(c4c[nH]nc4n3)C(=O)N[C@@H]5CCNC5; Clc1
    cccc(c1Cl)[S](=O)(=O)Nc2ccc(cc2)c3cc(C(=
    O)N[C@@H]4CCNC4)c5c[nH]nc5n3; c1cc(c(c(c
    1)Cl)Cl)S(=O)(=O)Nc2ccc(cc2)c3cc(c4c[nH]
    nc4n3)C(=O)NC5CCNC5; Clc1cccc(c1Cl)[S](=
    O)(=O)Nc2ccc(cc2)c3cc(C(=O)N[CH]4CCNC4)c
    5c[nH]nc5n3    		 6-[4-[[2,3-bis(chloranyl)phenyl]sulfonylamino]phenyl]-~{N}-[(3~{R})-pyrrolidin-3-yl]-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide
    10079 86I 4 C25 H22 N8 S InChI=1S/C25H22N8S/c1-3-6
    -21-27-22-15(2)11-12-33(2
    4(22)28-21)14-16-9-10-19-
    20(13-16)34-25(26-19)18-8
    -5-4-7-17(18)23-29-31-32-
    30-23/h4-5,7-13H,3,6,14H2
    ,1-2H3,(H,29,30,31,32);
    LGDMZWWVVLGYPR-UHFFFAOYSA-N    		 CCCc1nc2n(Cc3ccc4nc(sc4c3)c5ccccc5c6[nH]
    nnn6)ccc(C)c2n1; CCCc1nc-2c(ccn(c2n1)Cc3
    ccc4c(c3)sc(n4)c5ccccc5c6[nH]nnn6)C    		 6-[(7-methyl-2-propyl-imidazo[4,5-b]pyridin-4-yl)methyl]-2-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,3-benzothiazole
    10080 86J
    ZINC000074543029    		 1 C8 H8 F N3 InChI=1S/C8H8FN3/c1-5-8(1
    0)12-4-6(9)2-3-7(12)11-5/
    h2-4H,10H2,1H3;
    OBTLIUIWHZQYAC-UHFFFAOYSA-N    		 Cc1c(n2cc(ccc2n1)F)N; Cc1nc2ccc(F)cn2c1N
    ; c1(n2c(nc1C)ccc(F)c2)N    		 6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine
    10081 86K
    ZINC000064458195    		 3 C21 H22 N4 O InChI=1S/C21H22N4O/c1-24(
    17-6-3-2-4-7-17)15-20(26)
    25-12-9-16(10-13-25)19-14
    -23-21-18(19)8-5-11-22-21
    /h2-9,11,14H,10,12-13,15H
    2,1H3,(H,22,23);
    YVJWZSCNKWKWOS-UHFFFAOYSA-N    		 O=C(CN(C)c1ccccc1)N1CC=C(CC1)c1c[NH]c2nc
    ccc12; CN(CC(=O)N1CCC(=CC1)c2c[nH]c3c2cc
    cn3)c4ccccc4; CN(CC(=O)N1CCC(=CC1)c2c[nH
    ]c3ncccc23)c4ccccc4    		 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one
    10082 86L
    CHEMBL4117551
    ZINC000042303273    		 1 C10 H14 Cl N O InChI=1S/C10H14ClNO/c1-7(
    2)13-10-4-3-8(6-12)5-9(10
    )11/h3-5,7H,6,12H2,1-2H3;
    IMVIKRQERQOQKJ-UHFFFAOYSA-N    		 CC(C)Oc1ccc(cc1Cl)CN; CC(C)Oc1ccc(CN)cc1
    Cl    		 (3-chloranyl-4-propan-2-yloxy-phenyl)methanamine
    10083 86M
    CHEMBL4094068
    ZINC000145941643    		 2 C15 H13 N3 O3 InChI=1S/C15H13N3O3/c1-20
    -14-7-12(9-19)13(8-17-14)
    21-10-11-3-2-5-18-6-4-16-
    15(11)18/h2-9H,10H2,1H3;
    XSXGYUKSWKGACV-UHFFFAOYSA-N    		 COc1cc(c(cn1)OCc2cccn3c2ncc3)C=O; COc1cc
    (C=O)c(OCc2cccn3ccnc23)cn1; c2cn3ccnc3c(
    COc1cnc(OC)cc1C=O)c2    		 5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde
    10084 86N 0 C15 H17 N6 O10 P InChI=1S/C15H17N6O10P/c16
    -6(15(25)26)1-2-8(22)31-3
    2(27,28)29-3-7-10(23)11(2
    4)14(30-7)21-5-20-9-12(17
    )18-4-19-13(9)21/h4-6,23-
    24H,1-3,16H2,(H,25,26)(H,
    27,28)(H2,17,18,19)/t6-/m
    0/s1;
    GJGJYVIFESYGRN-LURJTMIESA-N    		 N[C@@H](CCC(=O)O[P](O)(=O)OCc1oc(n2cnc3c
    (N)ncnc23)c(O)c1O)C(O)=O; c1nc(c2c(n1)n(
    cn2)c3c(c(c(o3)COP(=O)(O)OC(=O)CC[C@@H](
    C(=O)O)N)O)O)N; c1nc(c2c(n1)n(cn2)c3c(c(
    c(o3)COP(=O)(O)OC(=O)CCC(C(=O)O)N)O)O)N;
    N[CH](CCC(=O)O[P](O)(=O)OCc1oc(n2cnc3c(
    N)ncnc23)c(O)c1O)C(O)=O    		 (2S)-5-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)furan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-2-azanyl-5-oxidanylidene-pentanoic acid
    10085 86P
    CHEMBL448348    		 0 C20 H28 N10 O21 P4 InChI=1S/C20H28N10O21P4/c
    21-19-25-13-7(15(35)27-19
    )23-3-29(13)17-11(33)9(31
    )5(47-17)1-45-52(37,38)49
    -54(41,42)51-55(43,44)50-
    53(39,40)46-2-6-10(32)12(
    34)18(48-6)30-4-24-8-14(3
    0)26-20(22)28-16(8)36/h3-
    6,9-12,17-18,31-34H,1-2H2
    ,(H,37,38)(H,39,40)(H,41,
    42)(H,43,44)(H3,21,25,27,
    35)(H3,22,26,28,36)/t5-,6
    -,9-,10-,11-,12-,17-,18-/
    m1/s1;
    OLGWXCQXRSSQPO-MHARETSRSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]
    (O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)
    OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(
    =O)NC(=Nc56)N)[C@@H](O)[C@H]3O; c1nc2c(n
    1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)
    OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H
    ]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)
    O)O)O)N=C(NC2=O)N; c1nc2c(n1C3C(C(C(O3)C
    OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4
    C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N=C
    (NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH
    ](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P]
    (O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6
    C(=O)NC(=Nc56)N)[CH](O)[CH]3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate
    10086 86Q
    DB04069    		 1 C12 H11 N3 InChI=1S/C12H11N3/c13-11-
    7-9-6-5-8-3-1-2-4-10(8)12
    (9)15-14-11/h1-4,7H,5-6H2
    ,(H2,13,14);
    QKVREUJWFZJEJK-UHFFFAOYSA-N    		 Nc1cc2CCc3ccccc3c2nn1; c1ccc-2c(c1)CCc3c
    2nnc(c3)N    		 5,6-Dihydro-benzo[H]cinnolin-3-ylamine
    10087 86S
    ZINC000085552169    		 0 C20 H26 N10 O15 P2 InChI=1S/C20H26N10O15P2/c
    21-19-25-13-7(15(35)27-19
    )23-3-29(13)17-11(33)9(31
    )5(43-17)1-41-46(37,38)45
    -47(39,40)42-2-6-10(32)12
    (34)18(44-6)30-4-24-8-14(
    30)26-20(22)28-16(8)36/h3
    -6,9-12,17-18,31-34H,1-2H
    2,(H,37,38)(H,39,40)(H3,2
    1,25,27,35)(H3,22,26,28,3
    6)/t5-,6-,9-,10-,11-,12-,
    17-,18-/m1/s1;
    LFEYGVXBDRXHGF-MHARETSRSA-N    		 P(OP(O)(OCC1C(O)C(O)C(O1)n2cnc3c2N=C(NC3
    =O)N)=O)(O)(=O)OCC6OC(n5c4N=C(NC(=O)c4nc
    5)N)C(C6O)O; c1nc2c(n1[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[
    C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N
    )O)O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)
    N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)
    OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(
    =O)NC(=Nc56)N)[C@@H](O)[C@H]3O; c1nc2c(n
    1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C
    (O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O)N=C(NC2=
    O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[
    P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)
    [CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH]
    3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    10088 86U 4 C16 H17 F2 N3 O2 InChI=1S/C16H17F2N3O2/c17
    -11-7-10-14(8-12(11)18)20
    -9-21(16(10)23)6-2-3-13-1
    5(22)4-1-5-19-13/h7-9,13,
    19H,1-6H2/t13-/m1/s1;
    AULNDINGOXSVFS-CYBMUJFWSA-N    		 c1c2c(cc(c1F)F)N=CN(C2=O)CCC[C@@H]3C(=O)
    CCCN3; Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C(=O)
    c2cc1F; Fc1cc2N=CN(CCC[C@H]3NCCCC3=O)C(=
    O)c2cc1F; c1c2c(cc(c1F)F)N=CN(C2=O)CCCC3
    C(=O)CCCN3    		 6,7-bis(fluoranyl)-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
    10089 86V 2 C29 H31 N O4 InChI=1S/C29H31NO4/c1-19-
    13-14-30(18-19)15-16-33-2
    5-10-5-22(6-11-25)29-28(2
    1-3-7-23(31)8-4-21)20(2)2
    6-12-9-24(32)17-27(26)34-
    29/h3-12,17,19,29,31-32H,
    13-16,18H2,1-2H3/t19-,29-
    /m0/s1;
    KDVXAPCZVZMPMU-SLQAJWMNSA-N    		 C[CH]1CCN(CCOc2ccc(cc2)[CH]3Oc4cc(O)ccc4
    C(=C3c5ccc(O)cc5)C)C1; C[C@H]1CCN(CCOc2c
    cc(cc2)[C@@H]3Oc4cc(O)ccc4C(=C3c5ccc(O)c
    c5)C)C1; C[C@H]1CCN(C1)CCOc2ccc(cc2)[C@H
    ]3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O; C1C(
    C)CCN1CCOc2ccc(cc2)C4Oc3c(ccc(c3)O)C(C)=
    C4c5ccc(O)cc5; CC1CCN(C1)CCOc2ccc(cc2)C3
    C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O    		 (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
    10090 86W
    CHEMBL3697617
    DB14899    		 1 C19 H16 F3 N3 O3 InChI=1S/C19H16F3N3O3/c1-
    10-9-12(28-17-14(19(20,21
    )22)5-4-8-23-17)6-7-13(10
    )15-11(2)16(26)24-18(27)2
    5(15)3/h4-9H,1-3H3,(H,24,
    26,27);
    AKQXQLUNFKDZBN-UHFFFAOYSA-N    		 Cc1cc(ccc1C2=C(C(=O)NC(=O)N2C)C)Oc3c(ccc
    n3)C(F)(F)F; CN1C(=O)NC(=O)C(=C1c2ccc(Oc
    3ncccc3C(F)(F)F)cc2C)C    		 1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxy-phenyl]pyrimidine-2,4-dione;
    Tavapadon
    10091 86X 4 C16 H17 Cl F N3 O2 InChI=1S/C16H17ClFN3O2/c1
    7-11-7-10-14(8-12(11)18)2
    0-9-21(16(10)23)6-2-3-13-
    15(22)4-1-5-19-13/h7-9,13
    ,19H,1-6H2/t13-/m1/s1;
    AAHVYVICLLIXKC-CYBMUJFWSA-N    		 c1c2c(cc(c1Cl)F)N=CN(C2=O)CCCC3C(=O)CCCN
    3; c1c2c(cc(c1Cl)F)N=CN(C2=O)CCC[C@@H]3C
    (=O)CCCN3; Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C
    (=O)c2cc1Cl; Fc1cc2N=CN(CCC[C@H]3NCCCC3=
    O)C(=O)c2cc1Cl    		 6-chloranyl-7-fluoranyl-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
    10092 86Y
    CHEMBL5280976    		 2 C29 H31 N O4 InChI=1S/C29H31NO4/c1-19-
    13-14-30(18-19)15-16-33-2
    5-10-5-22(6-11-25)29-28(2
    1-3-7-23(31)8-4-21)20(2)2
    6-12-9-24(32)17-27(26)34-
    29/h3-12,17,19,29,31-32H,
    13-16,18H2,1-2H3/t19-,29+
    /m1/s1;
    KDVXAPCZVZMPMU-XBBWARJSSA-N    		 C[CH]1CCN(CCOc2ccc(cc2)[CH]3Oc4cc(O)ccc4
    C(=C3c5ccc(O)cc5)C)C1; CC1CCN(C1)CCOc2cc
    c(cc2)C3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O
    ; C[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4cc(
    O)ccc4C(=C3c5ccc(O)cc5)C)C1; C1N(CCC1C)C
    COc2ccc(cc2)C4Oc3cc(ccc3C(=C4c5ccc(cc5)O
    )C)O; C[C@@H]1CCN(C1)CCOc2ccc(cc2)[C@H]3
    C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O    		 (2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
    10093 86Z
    ZINC000169743878    		 1 C5 H6 B N O2 InChI=1S/C5H6BNO2/c8-6(9)
    5-3-1-2-4-7-5/h1-4,8-9H;
    UMLDUMMLRZFROX-UHFFFAOYSA-N    		 B(c1ccccn1)(O)O; OB(O)c1ccccn1 pyridin-2-ylboronic acid;
    2-Pyridineboronic acid;
    Pyridine-2-boronic acid
    10094 870
    CHEMBL205792
    DB07270
    ZINC000036241907    		 7 C20 H15 Cl2 N3 O4 S InChI=1S/C20H15Cl2N3O4S/c
    1-28-14-9-15(11-3-2-4-13(
    23)7-11)19-17(10-14)24-20
    (29-19)25-30(26,27)18-8-1
    2(21)5-6-16(18)22/h2-10H,
    23H2,1H3,(H,24,25);
    GAYYMURZGLJDCT-UHFFFAOYSA-N    		 COc1cc(c2c(c1)nc(o2)NS(=O)(=O)c3cc(ccc3C
    l)Cl)c4cccc(c4)N; COc1cc2nc(N[S](=O)(=O)
    c3cc(Cl)ccc3Cl)oc2c(c1)c4cccc(N)c4; Clc1
    cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(OC)cc(c3o2
    )c4cccc(N)c4    		 N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE
    10095 871 4 C20 H20 N2 O2 InChI=1S/C20H20N2O2/c1-13
    (2)17-10-18(19(23)9-14(17
    )7-8-21)20(24)22-11-15-5-
    3-4-6-16(15)12-22/h3-6,9-
    10,13,23H,7,11-12H2,1-2H3;
    BZEHHGZKLNMDRW-UHFFFAOYSA-N    		 CC(C)c1cc(c(cc1CC#N)O)C(=O)N2Cc3ccccc3C2
    ; CC(C)c1cc(c(O)cc1CC#N)C(=O)N2Cc3ccccc3
    C2; c13ccccc1CN(C(c2cc(C(C)C)c(CC#N)cc2O
    )=O)C3    		 2-(5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylphenyl)acetonitrile;
    [4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile
    10096 872
    CHEMBL230910
    DB07271    		 2 C17 H19 F6 N3 O2 InChI=1S/C17H19F6N3O2/c18
    -11-7-13(20)12(19)5-9(11)
    4-10(24)6-15(27)26-3-1-2-
    25-16(28)14(26)8-17(21,22
    )23/h5,7,10,14H,1-4,6,8,2
    4H2,(H,25,28)/t10-,14?/m1
    /s1;
    RMDAPSXWBVPVOG-IAPIXIRKSA-N    		 c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCCNC(=O
    )C2CC(F)(F)F)N; N[C@@H](CC(=O)N1CCCNC(=O
    )[C@H]1CC(F)(F)F)Cc2cc(F)c(F)cc2F; O=C(N
    1C(C(=O)NCCC1)CC(F)(F)F)CC(N)Cc2cc(F)c(F
    )cc2F; N[CH](CC(=O)N1CCCNC(=O)[CH]1CC(F)
    (F)F)Cc2cc(F)c(F)cc2F; c1c(c(cc(c1F)F)F)
    CC(CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N    		 (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE
    10097 873 4 C16 H21 N3 O3 InChI=1S/C16H21N3O3/c20-1
    1(8-14-15(21)6-3-7-17-14)
    9-19-10-18-13-5-2-1-4-12(
    13)16(19)22/h1-2,4-5,10-1
    1,14-15,17,20-21H,3,6-9H2
    /t11-,14-,15-/m1/s1;
    QGNITGLZWOVTKR-KCPJHIHWSA-N    		 c1ccc2c(c1)C(=O)N(C=N2)C[C@@H](C[C@@H]3[
    C@@H](CCCN3)O)O; O[CH](C[CH]1NCCC[CH]1O)
    CN2C=Nc3ccccc3C2=O; O[C@H](C[C@H]1NCCC[C
    @H]1O)CN2C=Nc3ccccc3C2=O; c1ccc2c(c1)C(=
    O)N(C=N2)CC(CC3C(CCCN3)O)O    		 3-[(2R)-2-oxidanyl-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one
    10098 874 4 C19 H21 N O4 InChI=1S/C19H21NO4/c1-11(
    2)14-7-15(18(23)16(10-21)
    17(14)22)19(24)20-8-12-5-
    3-4-6-13(12)9-20/h3-7,11,
    21-23H,8-10H2,1-2H3;
    IODZYBOPABZETN-UHFFFAOYSA-N    		 CC(C)c1cc(c(O)c(CO)c1O)C(=O)N2Cc3ccccc3C
    2; CC(C)c1cc(c(c(c1O)CO)O)C(=O)N2Cc3cccc
    c3C2; C1N(Cc2c1cccc2)C(c3cc(c(c(c3O)CO)O
    )C(C)C)=O    		 (2,4-Dihydroxy-3-(hydroxymethyl)-5-isopropylphenyl)(isoindolin-2-yl)methanone;
    (1,3-dihydro-2H-isoindol-2-yl)[2,4-dihydroxy-3-(hydroxymethyl)-5-(propan-2-yl)phenyl]methanone
    10099 875 6 C15 H26 N6 O13 P2 InChI=1S/C15H26N6O13P2/c1
    6-1-6(22)10(24)7(23)2-31-
    35(27,28)34-36(29,30)32-3
    -8-11(25)12(26)15(33-8)21
    -5-20-9-13(17)18-4-19-14(
    9)21/h4-8,10-12,15,22-26H
    ,1-3,16H2,(H,27,28)(H,29,
    30)(H2,17,18,19)/t6-,7+,8
    +,10-,11+,12+,15+/m0/s1;
    JFHZDRWPWXRIBP-AOOZFPJJSA-N    		 NC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[
    P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O
    )n2cnc3c(N)ncnc23; NC[CH](O)[CH](O)[CH](
    O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([C
    H](O)[CH]1O)n2cnc3c(N)ncnc23; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP
    (=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN)O
    )O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3
    )COP(=O)(O)OP(=O)(O)OCC(C(C(CN)O)O)O)O)O
    )N    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4S)-5-azanyl-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
    10100 876
    CHEMBL319516
    DB02336
    ZINC000026739713    		 1 C30 H35 N3 O9 P2 InChI=1S/C30H35N3O9P2/c1-
    20(34)31-26(17-22-12-15-2
    7(43(37,38)39)28(18-22)44
    (40,41)42)29(35)32-25-9-5
    -6-16-33(30(25)36)19-21-1
    0-13-24(14-11-21)23-7-3-2
    -4-8-23/h2-4,7-8,10-15,18
    ,25-26H,5-6,9,16-17,19H2,
    1H3,(H,31,34)(H,32,35)(H2
    ,37,38,39)(H2,40,41,42)/t
    25-,26-/m0/s1;
    WCMLXBUNHNAMNH-UIOOFZCWSA-N    		 CC(=O)N[CH](Cc1ccc(c(c1)[P](O)(O)=O)[P](
    O)(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4cc
    ccc4)C2=O; CC(=O)N[C@@H](Cc1ccc(c(c1)P(=
    O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)
    Cc3ccc(cc3)c4ccccc4; O=P(O)(O)c1ccc(cc1P
    (=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3cc
    c(c2ccccc2)cc3)CCCC4; CC(=O)NC(Cc1ccc(c(
    c1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCN(C2=
    O)Cc3ccc(cc3)c4ccccc4; CC(=O)N[C@@H](Cc1
    ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[
    C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O    		 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE;
    RU83876
    10101 877
    CHEMBL382639
    DB07272
    ZINC000014960080    		 2 C18 H19 Br N4 O4 InChI=1S/C18H19BrN4O4/c1-
    4-27-18-11(9-20)13(21)8-1
    6(23-18)22-17(24)6-10-5-1
    5(26-3)12(19)7-14(10)25-2
    /h5,7-8H,4,6H2,1-3H3,(H3,
    21,22,23,24);
    GKODDLYLEKSDJL-UHFFFAOYSA-N    		 CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC
    )N)C#N; Brc1c(OC)cc(c(OC)c1)CC(=O)Nc2nc(
    OCC)c(C#N)c(c2)N; CCOc1nc(NC(=O)Cc2cc(OC
    )c(Br)cc2OC)cc(N)c1C#N    		 N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE
    10102 878
    CHEMBL336908
    DB02662
    ZINC000002046846    		 1 C9 H6 I N O5 InChI=1S/C9H6INO5/c10-4-1
    -2-6(5(3-4)8(13)14)11-7(1
    2)9(15)16/h1-3H,(H,11,12)
    (H,13,14)(H,15,16);
    SHSWHSQPJKMCPN-UHFFFAOYSA-N    		 c1cc(c(cc1I)C(=O)O)NC(=O)C(=O)O; Ic1cc(c
    (NC(=O)C(=O)O)cc1)C(=O)O; OC(=O)C(=O)Nc1
    ccc(I)cc1C(O)=O    		 5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID;
    NOVO NORDISK A/S COMPOUND
    10103 879
    CHEMBL1091999
    ZINC000035820899    		 1 C26 H20 Cl N5 O InChI=1S/C26H20ClN5O/c27-
    23-6-2-1-5-22(23)25-13-12
    -24(32(25)16-19-4-3-7-26(
    28)31-19)18-8-10-20(11-9-
    18)33-21-14-29-17-30-15-2
    1/h1-15,17H,16H2,(H2,28,3
    1);
    MNZJYJDKCYJKMU-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccc(n2Cc3cccc(n3)N)c4ccc(cc
    4)Oc5cncnc5)Cl; Nc1cccc(Cn2c(ccc2c3ccccc
    3Cl)c4ccc(Oc5cncnc5)cc4)n1    		 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine
    10104 87A
    CHEMBL4748407    		 4 C49 H58 F N9 O7 S InChI=1S/C49H58FN9O7S/c1-
    30-42(67-29-53-30)32-11-1
    2-33(26-52-45(62)39-24-34
    (60)28-59(39)46(63)43(48(
    2,3)4)54-47(64)49(50)15-1
    6-49)41(23-32)66-22-21-65
    -35-13-9-31(10-14-35)27-5
    7-17-19-58(20-18-57)38-25
    -37(55-56-44(38)51)36-7-5
    -6-8-40(36)61/h5-14,23,25
    ,29,34,39,43,60-61H,15-22
    ,24,26-28H2,1-4H3,(H2,51,
    56)(H,52,62)(H,54,64)/t34
    -,39+,43-/m1/s1;
    IVARZBJJMMUJHI-SQKKEFIPSA-N    		 Cc1c(scn1)c2ccc(c(c2)OCCOc3ccc(cc3)CN4CC
    N(CC4)c5cc(nnc5N)c6ccccc6O)CNC(=O)[C@@H]
    7C[C@H](CN7C(=O)[C@H](C(C)(C)C)NC(=O)C8(
    CC8)F)O; Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH]
    (O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)
    c(OCCOc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8cccc
    c8O)cc5)c2; Cc1ncsc1c2ccc(CNC(=O)[C@@H]3
    C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)
    C(C)(C)C)c(OCCOc5ccc(CN6CCN(CC6)c7cc(nnc
    7N)c8ccccc8O)cc5)c2; Cc1c(scn1)c2ccc(c(c
    2)OCCOc3ccc(cc3)CN4CCN(CC4)c5cc(nnc5N)c6
    ccccc6O)CNC(=O)C7CC(CN7C(=O)C(C(C)(C)C)N
    C(=O)C8(CC8)F)O; FC1(CC1)C(=O)NC(C(=O)N1
    CC(O)CC1C(=O)NCc1ccc(cc1OCCOc1ccc(CN2CCN
    (CC2)c2cc(nnc2N)c2ccccc2O)cc1)c1scnc1C)C
    (C)(C)C    		 N-(1-fluorocyclopropane-1-carbonyl)-3-methyl-L-valyl-(4R)-N-{[2-{2-[4-({4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}methyl)phenoxy]ethoxy}-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-4-hydroxy-L-prolinamide;
    ACBi1
    10105 87B
    ZINC000176582244    		 3 C17 H17 N3 O2 S InChI=1S/C17H17N3O2S/c21-
    23(22,14-7-2-1-3-8-14)20-
    13-9-10-15-16(11-13)19-17
    (18-15)12-5-4-6-12/h1-3,7
    -12,20H,4-6H2,(H,18,19);
    JZOKLZGVRONABT-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)nc([nH]3)
    C4CCC4; O=[S](=O)(Nc1ccc2[nH]c(nc2c1)C3C
    CC3)c4ccccc4    		 N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide
    10106 87C 4 C16 H23 N3 O3 InChI=1S/C16H23N3O3/c20-1
    1(8-14-15(21)6-3-7-17-14)
    9-19-10-18-13-5-2-1-4-12(
    13)16(19)22/h10,14-15,17,
    21H,1-9H2/t14-,15-/m1/s1;
    ZMMDIKHKFCGQDK-HUUCEWRRSA-N    		 C1CCC2=C(C1)C(=O)N(C=N2)CC(=O)C[C@@H]3[C
    @@H](CCCN3)O; O[C@@H]1CCCN[C@@H]1CC(=O)C
    N2C=NC3=C(CCCC3)C2=O; O[CH]1CCCN[CH]1CC(
    =O)CN2C=NC3=C(CCCC3)C2=O; C1CCC2=C(C1)C(
    =O)N(C=N2)CC(=O)CC3C(CCCN3)O    		 3-[2-oxidanylidene-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one
    10107 87D
    CHEMBL4091093    		 2 C20 H20 N2 O5 S InChI=1S/C20H20N2O5S/c1-2
    2-13-17(19(26-2)12-20(22)
    23)16-11-14(21-28(3,24)25
    )9-10-18(16)27-15-7-5-4-6
    -8-15/h4-13,21H,1-3H3;
    RHNWTJMCFPHSQX-UHFFFAOYSA-N    		 CN1C=C(C(=CC1=O)OC)c2cc(ccc2Oc3ccccc3)NS
    (=O)(=O)C; COC1=CC(=O)N(C)C=C1c2cc(N[S](
    C)(=O)=O)ccc2Oc3ccccc3; C=3C(N(C)C=C(c1c
    (ccc(c1)NS(C)(=O)=O)Oc2ccccc2)C=3OC)=O    		 N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide
    10108 87E 2 C23 H36 N4 O21 P2 InChI=1S/C23H36N4O21P2/c1
    -8(19(35)25-10(5-28)21(36
    )37)44-18-14(24-9(2)30)22
    (46-11(6-29)16(18)33)47-5
    0(41,42)48-49(39,40)43-7-
    12-15(32)17(34)20(45-12)2
    7-4-3-13(31)26-23(27)38/h
    3-4,8,10-12,14-18,20,22,2
    8-29,32-34H,5-7H2,1-2H3,(
    H,24,30)(H,25,35)(H,36,37
    )(H,39,40)(H,41,42)(H,26,
    31,38)/t8-,10+,11-,12-,14
    -,15-,16-,17-,18-,20-,22-
    /m1/s1;
    IACRIBHKJKCIBJ-KWWGHZHGSA-N    		 C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)
    (=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2
    O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(=O)N[CH
    ](CO)C(O)=O; CC(C(=O)NC(CO)C(=O)O)OC1C(C
    (OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O
    2)N3C=CC(=O)NC3=O)O)O)NC(=O)C; C[C@H](C(
    =O)N[C@@H](CO)C(=O)O)O[C@@H]1[C@H]([C@H]
    (O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC
    [C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)N
    C3=O)O)O)NC(=O)C; C[C@@H](O[C@H]1[C@H](O
    )[C@@H](CO)O[C@H](O[P](O)(=O)O[P](O)(=O)
    OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=
    O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@@H](CO)C
    (O)=O    		 (2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-5-oxidanyl-oxan-4-yl]oxypropanoyl]amino]-3-oxidanyl-propanoic acid;
    Uridine-5'-diphosphate-n-acetylmuramoyl-L-Serine
    10109 87F
    CHEMBL4529460    		 4 C16 H19 N3 O2 InChI=1S/C16H19N3O2/c20-1
    5-8-3-9-17-14(15)7-4-10-1
    9-11-18-13-6-2-1-5-12(13)
    16(19)21/h1-2,5-6,11,14,1
    7H,3-4,7-10H2/t14-/m1/s1;
    QJHHYCHORSWZHW-CQSZACIVSA-N    		 O=C1CCCN[CH]1CCCN2C=Nc3ccccc3C2=O; c1ccc
    2c(c1)C(=O)N(C=N2)CCCC3C(=O)CCCN3; O=C1C
    CCN[C@@H]1CCCN2C=Nc3ccccc3C2=O; c1ccc2c(
    c1)C(=O)N(C=N2)CCC[C@@H]3C(=O)CCCN3    		 3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
    10110 87G
    CHEMBL4096183    		 2 C22 H19 F2 N3 O4 S InChI=1S/C22H19F2N3O4S/c1
    -3-32(29,30)26-14-5-7-19(
    31-20-6-4-13(23)10-18(20)
    24)16(11-14)17-12-27(2)21
    -15(17)8-9-25-22(21)28/h4
    -12,26H,3H2,1-2H3,(H,25,2
    8);
    RWDOZZPKEZJESZ-UHFFFAOYSA-N    		 c1cc(c(cc1F)F)Oc2c(cc(cc2)NS(CC)(=O)=O)c
    4cn(C)c3c4C=CNC3=O; CC[S](=O)(=O)Nc1ccc(
    Oc2ccc(F)cc2F)c(c1)c3cn(C)c4C(=O)NC=Cc34
    ; CCS(=O)(=O)Nc1ccc(c(c1)c2cn(c3c2C=CNC3
    =O)C)Oc4ccc(cc4F)F    		 N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]ethanesulfonamide
    10111 87H 1 C18 H15 F N2 O InChI=1S/C18H15FN2O/c1-12
    (13-6-4-7-15(19)9-13)18(2
    2)21-17-11-20-10-14-5-2-3
    -8-16(14)17/h2-12H,1H3,(H
    ,21,22)/t12-/m1/s1;
    YZVOKFXROIBJSM-GFCCVEGCSA-N    		 C[C@@H](C(=O)Nc1cncc2ccccc12)c3cccc(F)c3
    ; Fc1cccc(c1)C(C)C(=O)Nc1cncc2ccccc21; C
    [CH](C(=O)Nc1cncc2ccccc12)c3cccc(F)c3; C
    C(c1cccc(c1)F)C(=O)Nc2cncc3c2cccc3; C[C@
    H](c1cccc(c1)F)C(=O)Nc2cncc3c2cccc3    		 (2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide
    10112 87I 4 C6 H11 N O3 InChI=1S/C6H11NO3/c1-7-3-
    4(8)2-5(7)6(9)10/h4-5,8H,
    2-3H2,1H3,(H,9,10)/t4-,5-
    /m1/s1;
    FMIPNAUMSPFTHK-RFZPGFLSSA-N    		 CN1CC(CC1C(=O)O)O; CN1C[CH](O)C[CH]1C(O)
    =O; CN1C[C@H](O)C[C@@H]1C(O)=O; CN1C[C@@
    H](C[C@@H]1C(=O)O)O    		 (2R,4R)-1-methyl-4-hydroxyl-pyrrolidine-2-carboxylic acid
    10113 87J 1 C28 H22 Cl F3 N4 O4 S InChI=1S/C28H22ClF3N4O4S/
    c1-36-15-33-14-23(36)27(3
    7,18-7-11-22(34-13-18)28(
    30,31)32)17-6-10-21-20(12
    -17)25(29)24(26(35-21)40-
    2)16-4-8-19(9-5-16)41(3,3
    8)39/h4-15,37H,1-3H3/t27-
    /m0/s1;
    GBSZBTDJEFDZLG-MHZLTWQESA-N    		 COc1nc2ccc(cc2c(Cl)c1c3ccc(cc3)[S](C)(=O
    )=O)[C@](O)(c4ccc(nc4)C(F)(F)F)c5cncn5C;
    Cn1cncc1C(c2ccc3c(c2)c(c(c(n3)OC)c4ccc(
    cc4)S(=O)(=O)C)Cl)(c5ccc(nc5)C(F)(F)F)O;
    COc1nc2ccc(cc2c(Cl)c1c3ccc(cc3)[S](C)(=
    O)=O)[C](O)(c4ccc(nc4)C(F)(F)F)c5cncn5C;
    Cn1cncc1[C@](c2ccc3c(c2)c(c(c(n3)OC)c4c
    cc(cc4)S(=O)(=O)C)Cl)(c5ccc(nc5)C(F)(F)F
    )O; c1cc(ccc1c3c(c2cc(ccc2nc3OC)C(c4ccc(
    C(F)(F)F)nc4)(c5cncn5C)O)Cl)S(C)(=O)=O    		 (S)-{4-chloro-2-methoxy-3-[4-(methylsulfonyl)phenyl]quinolin-6-yl}(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
    10114 87K
    CHEMBL1172909
    ZINC000006920377    		 1 C21 H42 O2 InChI=1S/C21H42O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20-21(22
    )23/h2-20H2,1H3,(H,22,23);
    CKDDRHZIAZRDBW-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCCC(=O)O; CCCCCCCCCCCC
    CCCCCCCCC(O)=O    		 henicosanoic acid
    10115 87L
    ZINC000000111684    		 2 C12 H11 N O2 InChI=1S/C12H11NO2/c14-12
    (15)11(13-8-4-5-9-13)10-6
    -2-1-3-7-10/h1-9,11H,(H,1
    4,15)/t11-/m0/s1;
    FNRJAIIHCKGTCV-NSHDSACASA-N    		 c1ccc(cc1)C(C(=O)O)n2cccc2; c1ccc(cc1)[C
    @@H](C(=O)O)n2cccc2; OC(=O)[CH](n1cccc1)
    c2ccccc2; OC(=O)[C@@H](n1cccc1)c2ccccc2    		 (2S)-2-phenyl-2-pyrrol-1-yl-ethanoic acid
    10116 87M
    CHEMBL4064625    		 1 C21 H20 N4 O4 S InChI=1S/C21H20N4O4S/c1-3
    -30(27,28)25-14-9-10-18(2
    9-15-7-5-4-6-8-15)16(11-1
    4)20-17-12-22-24-21(26)19
    (17)13(2)23-20/h4-12,23,2
    5H,3H2,1-2H3,(H,24,26);
    YYFWVXHZOKCWDD-UHFFFAOYSA-N    		 CCS(=O)(=O)Nc1ccc(c(c1)c2c3c(c([nH]2)C)C
    (=O)NN=C3)Oc4ccccc4; CC[S](=O)(=O)Nc1ccc
    (Oc2ccccc2)c(c1)c3[nH]c(C)c4C(=O)NN=Cc34
    ; c1cc(c(cc1NS(CC)(=O)=O)c3c2C=NNC(c2c(n
    3)C)=O)Oc4ccccc4    		 N-[3-(7-methyl-1-oxo-2,6-dihydro-1H-pyrrolo[3,4-d]pyridazin-5-yl)-4-phenoxyphenyl]ethanesulfonamide
    10117 87N 1 C18 H29 N3 O15 P2 InChI=1S/C18H29N3O15P2/c1
    -7-5-21(18(27)20-16(7)26)
    12-4-10(23)11(34-12)6-32-
    37(28,29)36-38(30,31)35-1
    7-15(25)13(19-9(3)22)14(2
    4)8(2)33-17/h5,8,10-15,17
    ,23-25H,4,6H2,1-3H3,(H,19
    ,22)(H,28,29)(H,30,31)(H,
    20,26,27)/t8-,10+,11-,12-
    ,13+,14-,15-,17-/m1/s1;
    CWQDRZJUANNJKC-NMSPNFBVSA-N    		 C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=
    O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)
    N3C=C(C(=O)NC3=O)C)O)O)NC(=O)C)O; C[C@H]
    1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[
    C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](
    O)[C@@H](NC(C)=O)[C@@H]1O; CC1C(C(C(C(O1
    )OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=
    O)NC3=O)C)O)O)NC(=O)C)O; C[CH]1O[CH](O[P
    ](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)
    N3C=C(C)C(=O)NC3=O)[CH](O)[CH](NC(C)=O)[
    CH]1O; CC1=CN(C(=O)NC1=O)C1CC(O)C(O1)COP
    (=O)(O)OP(=O)(O)OC1OC(C)C(O)C(NC(C)=O)C1
    O    		 [(2~{R},3~{R},4~{S},5~{S},6~{R})-4-acetamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
    10118 87O
    ZINC000116928535    		 2 C16 H33 O5 P InChI=1S/C16H33O5P/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16(17)21-22(18,19)2
    0/h2-15H2,1H3,(H2,18,19,2
    0);
    KUIJPSLAGAQZTC-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCC(=O)OP(=O)(O)O; CCCCCCCC
    CCCCCCCC(=O)O[P](O)(O)=O    		 phosphono hexadecanoate
    10119 87P
    CHEMBL4063051    		 1 C22 H22 N2 O4 S InChI=1S/C22H22N2O4S/c1-1
    4-21-17(9-6-10-19(21)25)2
    2(23-14)18-13-15(24-29(2,
    26)27)11-12-20(18)28-16-7
    -4-3-5-8-16/h3-5,7-8,11-1
    3,23-24H,6,9-10H2,1-2H3;
    GZFJPALDEYOFHA-UHFFFAOYSA-N    		 c1cc(c(cc1NS(C)(=O)=O)c2nc(c3c2CCCC3=O)C
    )Oc4ccccc4; Cc1c2c(c([nH]1)c3cc(ccc3Oc4c
    cccc4)NS(=O)(=O)C)CCCC2=O; Cc1[nH]c(c2CC
    CC(=O)c12)c3cc(N[S](C)(=O)=O)ccc3Oc4cccc
    c4    		 N-[3-(3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindol-1-yl)-4-phenoxyphenyl]methanesulfonamide
    10120 87Q 1 C21 H36 O5 InChI=1S/C21H36O5/c1-3-4-
    9-13-21(2,26)14-12-17-16(
    18(22)15-19(17)23)10-7-5-
    6-8-11-20(24)25/h5,7,12,1
    4,16-19,22-23,26H,3-4,6,8
    -11,13,15H2,1-2H3,(H,24,2
    5)/b7-5-,14-12+/t16-,17-,
    18+,19-,21+/m1/s1;
    DLJKPYFALUEJCK-IIELGFQLSA-N    		 CCCCC[C](C)(O)C=C[CH]1[CH](O)C[CH](O)[CH
    ]1CC=CCCCC(O)=O; CCCCCC(C)(C=CC1C(CC(C1C
    C=CCCCC(=O)O)O)O)O; CCCCC[C@@](C)(/C=C/[
    C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O
    )O)O)O)O; CCCCC[C@](C)(O)\C=C\[C@H]1[C@H
    ](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O    		 Z-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-methyl-3-oxidanyl-oct-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid;
    7-[3,5-Dihydroxy-2-(3-hydroxy-3-methyloct-1-enyl)cyclopentyl]hept-5-enoic acid
    10121 87R
    CHEMBL4059831    		 6 C18 H17 F3 N4 O2 InChI=1S/C18H17F3N4O2/c1-
    3-15(12-4-6-13(7-5-12)27-
    18(19,20)21)24-17(26)14-9
    -23-25-10-11(2)8-22-16(14
    )25/h4-10,15H,3H2,1-2H3,(
    H,24,26)/t15-/m1/s1;
    CXEGBNQZVKLHTO-OAHLLOKOSA-N    		 CC[CH](NC(=O)c1cnn2cc(C)cnc12)c3ccc(OC(F
    )(F)F)cc3; CCC(c1ccc(cc1)OC(F)(F)F)NC(=O
    )c2cnn3c2ncc(c3)C; CC[C@H](c1ccc(cc1)OC(
    F)(F)F)NC(=O)c2cnn3c2ncc(c3)C; CC[C@@H](
    NC(=O)c1cnn2cc(C)cnc12)c3ccc(OC(F)(F)F)c
    c3    		 6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
    10122 87S
    CHEMBL4098863
    ZINC000226085864    		 1 C18 H15 Cl N2 O2 InChI=1S/C18H15ClN2O2/c1-
    11-15(18(20)22)10-16(21-1
    1)14-4-2-3-5-17(14)23-13-
    8-6-12(19)7-9-13/h2-10,21
    H,1H3,(H2,20,22);
    VYHWNVJEEBHTKR-UHFFFAOYSA-N    		 c2c(c(c1cc(C(N)=O)c(n1)C)ccc2)Oc3ccc(cc3
    )Cl; Cc1[nH]c(cc1C(N)=O)c2ccccc2Oc3ccc(C
    l)cc3; Cc1c(cc([nH]1)c2ccccc2Oc3ccc(cc3)
    Cl)C(=O)N    		 5-[2-(4-chlorophenoxy)phenyl]-2-methyl-1H-pyrrole-3-carboxamide
    10123 87T
    ZINC000231375103    		 1 C20 H19 N5 O2 InChI=1S/C20H19N5O2/c1-25
    -12-13(10-23-25)18-11-22-
    19-7-6-16(8-17(18)19)27-1
    5-4-2-14(3-5-15)24-20(26)
    9-21/h2-8,10-12,22H,9,21H
    2,1H3,(H,24,26);
    HGVGFSWIDYRBBA-UHFFFAOYSA-N    		 Cn1cc(cn1)c2c[nH]c3c2cc(cc3)Oc4ccc(cc4)N
    C(=O)CN; O=C(Nc4ccc(Oc2ccc3ncc(c1cn(nc1)
    C)c3c2)cc4)CN; Cn1cc(cn1)c2c[nH]c3ccc(Oc
    4ccc(NC(=O)CN)cc4)cc23    		 N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)glycinamide
    10124 87U
    CHEMBL2048720
    ZINC000102987497    		 1 C26 H23 F N4 O3 InChI=1S/C26H23FN4O3/c1-2
    6(2,3)23-19(28-14-29-23)1
    3-21-25(34)30-20(24(33)31
    -21)12-15-5-4-6-17(11-15)
    22(32)16-7-9-18(27)10-8-1
    6/h4-14H,1-3H3,(H,28,29)(
    H,30,34)(H,31,33)/b20-12-
    ,21-13-;
    PPBYGOIXJTYVGU-FDYZEBBJSA-N    		 CC(C)(C)c1nc[nH]c1\C=C2/NC(=O)C(/NC2=O)=
    C/c3cccc(c3)C(=O)c4ccc(F)cc4; CC(C)(C)c1
    c([nH]cn1)/C=C\2/C(=O)N/C(=C\c3cccc(c3)C
    (=O)c4ccc(cc4)F)/C(=O)N2; CC(C)(C)c1c([n
    H]cn1)C=C2C(=O)NC(=Cc3cccc(c3)C(=O)c4ccc
    (cc4)F)C(=O)N2; CC(C)(C)c1nc[nH]c1C=C2NC
    (=O)C(NC2=O)=Cc3cccc(c3)C(=O)c4ccc(F)cc4    		 (3Z,6Z)-3-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]-6-[[3-(4-fluorophenyl)carbonylphenyl]methylidene]piperazine-2,5-dione
    10125 87V
    CHEMBL4068905    		 1 C12 H12 N2 O InChI=1S/C12H12N2O/c1-8-1
    0(12(13)15)7-11(14-8)9-5-
    3-2-4-6-9/h2-7,14H,1H3,(H
    2,13,15);
    CJXRIVBNRCQKLJ-UHFFFAOYSA-N    		 Cc1c(cc([nH]1)c2ccccc2)C(=O)N; Cc1[nH]c(
    cc1C(N)=O)c2ccccc2; c1c(cccc1)c2cc(C(=O)
    N)c(C)n2    		 2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
    10126 87X
    ZINC000001577134    		 2 C11 H20 O2 InChI=1S/C11H20O2/c12-11(
    13)9-5-4-8-10-6-2-1-3-7-1
    0/h10H,1-9H2,(H,12,13);
    YMUHUYBRWUUAJF-UHFFFAOYSA-N    		 C1CCC(CC1)CCCCC(=O)O; OC(=O)CCCCC1CCCCC1 5-cyclohexylpentanoic acid;
    Cyclohexane-valeric acid
    10127 87Y
    DB04610
    ZINC000003871289    		 1 C16 H19 N5 O2 InChI=1S/C16H19N5O2/c1-16
    (8-7-10-5-3-2-4-6-10)11(9
    -22)18-12-13(21-16)19-15(
    17)20-14(12)23/h2-6,22H,7
    -9H2,1H3,(H4,17,19,20,21,
    23)/t16-/m0/s1;
    XMFJTCGUDFSWSW-INIZCTEOSA-N    		 CC1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc
    3; O=C1C=2N=C(CO)C(NC=2N=C(N1)N)(CCc3ccc
    cc3)C; C[C@@]1(C(=NC2=C(N1)N=C(NC2=O)N)C
    O)CCc3ccccc3; C[C@@]1(CCc2ccccc2)NC3=C(N
    =C1CO)C(=O)NC(=N3)N; C[C]1(CCc2ccccc2)NC
    3=C(N=C1CO)C(=O)NC(=N3)N    		 7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN;
    2-AMINO-6-HYDROXYMETHYL-7-METHYL-7-PHENETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE;
    7,8-DIHYDRO-6-HYDROXYMETHYL-7-METHYL-7-[2-PHENYLETHYL]-PTERIN
    10128 87Z
    ZINC000087528609    		 1 C18 H29 N3 O15 P2 InChI=1S/C18H29N3O15P2/c1
    -7-5-21(18(27)20-16(7)26)
    12-4-10(23)11(34-12)6-32-
    37(28,29)36-38(30,31)35-1
    7-15(25)13(19-9(3)22)14(2
    4)8(2)33-17/h5,8,10-15,17
    ,23-25H,4,6H2,1-3H3,(H,19
    ,22)(H,28,29)(H,30,31)(H,
    20,26,27)/t8-,10+,11-,12-
    ,13+,14+,15-,17-/m1/s1;
    CWQDRZJUANNJKC-HYPDDMKDSA-N    		 C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(
    =O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2
    )N3C=C(C(=O)NC3=O)C)O)O)NC(=O)C)O; C[C@H
    ]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O
    [C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H]
    (O)[C@@H](NC(C)=O)[C@H]1O; CC1C(C(C(C(O1
    )OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=
    O)NC3=O)C)O)O)NC(=O)C)O; C[CH]1O[CH](O[P
    ](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)
    N3C=C(C)C(=O)NC3=O)[CH](O)[CH](NC(C)=O)[
    CH]1O; CC1=CN(C(=O)NC1=O)C1CC(O)C(O1)COP
    (=O)(O)OP(=O)(O)OC1OC(C)C(O)C(NC(C)=O)C1
    O    		 [(2~{R},3~{R},4~{S},5~{R},6~{R})-4-acetamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
    10129 880
    CHEMBL437747
    DB02388
    ZINC000012501995    		 1 C27 H34 Cl2 N6 InChI=1S/C27H34Cl2N6/c1-2
    -16-35-25(23-12-15-31-27(
    33-23)32-20-6-4-3-5-7-20)
    24(19-8-9-21(28)22(29)17-
    19)34-26(35)18-10-13-30-1
    4-11-18/h8-9,12,15,17-18,
    20,30H,2-7,10-11,13-14,16
    H2,1H3,(H,31,32,33);
    UQFRSHRWRKYNDE-UHFFFAOYSA-N    		 CCCn1c(c(nc1C2CCNCC2)c3ccc(c(c3)Cl)Cl)c4
    ccnc(n4)NC5CCCCC5; Clc5ccc(c1nc(n(c1c2nc
    (ncc2)NC3CCCCC3)CCC)C4CCNCC4)cc5Cl; CCCn
    1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CCCCC
    4)n3)C5CCNCC5    		 CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-PIPERIDIN-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE
    10130 881
    CHEMBL1614813
    ZINC000072113949    		 0 C38 H40 N8 O3 InChI=1S/C38H40N8O3/c39-3
    7(31-5-1-3-17-43-31)45-25
    -7-9-29(35(23-25)47-27-13
    -19-41-20-14-27)33-11-12-
    34(49-33)30-10-8-26(46-38
    (40)32-6-2-4-18-44-32)24-
    36(30)48-28-15-21-42-22-1
    6-28/h1-12,17-18,23-24,27
    -28,41-42H,13-16,19-22H2,
    (H2,39,45)(H2,40,46);
    ZOPMAKJQIUYLIW-UHFFFAOYSA-N    		 c1ccnc(c1)C(=Nc2ccc(c(c2)OC3CCNCC3)c4ccc
    (o4)c5ccc(cc5OC6CCNCC6)N=C(c7ccccn7)N)N;
    c1cc(ncc1)/C(=N/c2cc(c(cc2)c3oc(cc3)c4c
    (cc(cc4)/N=C(\N)/c5ncccc5)OC6CCNCC6)OC7C
    CNCC7)/N; NC(=Nc1ccc(c2oc(cc2)c3ccc(cc3O
    C4CCNCC4)N=C(N)c5ccccn5)c(OC6CCNCC6)c1)c
    7ccccn7; n1ccccc1/C(=N/c7ccc(c5oc(c4c(OC
    2CCNCC2)cc(\N=C(\c3ncccc3)N)cc4)cc5)c(OC
    6CCNCC6)c7)N    		 N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide;
    DB1880
    10131 882
    CHEMBL389002
    ZINC000016052413    		 16 C33 H34 F2 N2 O5 InChI=1S/C33H34F2N2O5/c1-
    20(2)37-28(17-16-26(38)18
    -27(39)19-29(40)41)30(21-
    8-12-23(34)13-9-21)31(22-
    10-14-24(35)15-11-22)32(3
    7)33(42)36-25-6-4-3-5-7-2
    5/h3-15,20,26-27,38-39H,1
    6-19H2,1-2H3,(H,36,42)(H,
    40,41)/t26-,27-/m1/s1;
    VZMMUQFHUUOVEM-KAYWLYCHSA-N    		 CC(C)n1c(c(c(c1C(=O)Nc2ccccc2)c3ccc(cc3)
    F)c4ccc(cc4)F)CCC(CC(CC(=O)O)O)O; CC(C)n
    1c(c(c(c1C(=O)Nc2ccccc2)c3ccc(cc3)F)c4cc
    c(cc4)F)CC[C@H](C[C@H](CC(=O)O)O)O; CC(C
    )n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)
    cc2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4; O=C(
    O)CC(O)CC(O)CCc2c(c(c(C(=O)Nc1ccccc1)n2C
    (C)C)c3ccc(F)cc3)c4ccc(F)cc4; CC(C)n1c(C
    C[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc
    2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4    		 (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
    10132 883
    CHEMBL3356986
    ZINC000102265291    		 2 C19 H16 F N7 O InChI=1S/C19H16FN7O/c1-2-
    22-19(28)27-18-25-15-8-11
    (12-6-13(20)10-21-9-12)7-
    14(16(15)26-18)17-23-4-3-
    5-24-17/h3-10H,2H2,1H3,(H
    3,22,25,26,27,28);
    FKCGKEHVIVGGDU-UHFFFAOYSA-N    		 CCNC(=O)Nc1[nH]c2c(cc(cc2c3ncccn3)c4cncc
    (F)c4)n1; Fc4cc(c1cc3nc(NC(=O)NCC)nc3c(c
    1)c2ncccn2)cnc4; CCNC(=O)Nc1[nH]c2c(cc(c
    c2n1)c3cc(cnc3)F)c4ncccn4    		 1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea
    10133 884
    CHEMBL1789312
    ZINC000071294730    		 0 C22 H19 N5 InChI=1S/C22H19N5/c23-21(
    24)15-5-1-13(2-6-15)17-9-
    10-18-12-19(27-20(18)11-1
    7)14-3-7-16(8-4-14)22(25)
    26/h1-12,27H,(H3,23,24)(H
    3,25,26);
    AXMNWOOVENPWID-UHFFFAOYSA-N    		 [N@H]=C(N)c4ccc(c1ccc2c(c1)nc(c2)c3ccc(C
    (=[N@H])N)cc3)cc4; c1cc(ccc1c2ccc3cc([nH
    ]c3c2)c4ccc(cc4)C(=N)N)C(=N)N; [H]/N=C(/
    c1ccc(cc1)c2ccc3cc([nH]c3c2)c4ccc(cc4)/C
    (=N\[H])/N)\N; NC(=N)c1ccc(cc1)c2[nH]c3c
    c(ccc3c2)c4ccc(cc4)C(N)=N    		 4,4'-(1H-indole-2,6-diyl)dibenzenecarboximidamide
    10134 885
    CHEMBL210593
    DB07273
    ZINC000013687256    		 2 C12 H15 Cl N2 O4 S InChI=1S/C12H15ClN2O4S/c1
    -7-5-11(9(14)6-8(7)13)20(
    18,19)15-4-2-3-10(15)12(1
    6)17/h5-6,10H,2-4,14H2,1H
    3,(H,16,17)/t10-/m0/s1;
    OWYKAFABUYXQLE-JTQLQIEISA-N    		 Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[CH]2C(O
    )=O; Cc1cc(c(N)cc1Cl)[S](=O)(=O)N2CCC[C@
    H]2C(O)=O; O=C(O)C2N(S(=O)(=O)c1cc(c(Cl)
    cc1N)C)CCC2; Cc1cc(c(cc1Cl)N)S(=O)(=O)N2
    CCCC2C(=O)O; Cc1cc(c(cc1Cl)N)S(=O)(=O)[N
    @@]2CCC[C@H]2C(=O)O    		 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE;
    1-(2-AMINO-4-CHLORO-5-METHYLPHENYLSULFONYL)PYRROLIDINE-2-CARBOXYLIC ACID
    10135 886
    CHEMBL511203
    ZINC000038257599    		 4 C28 H31 N O6 S InChI=1S/C28H31NO6S/c1-18
    (2)26(28(31)32)29-36(33,3
    4)25-15-11-22(12-16-25)21
    -7-5-20(6-8-21)17-35-24-1
    3-9-23(10-14-24)27(30)19(
    3)4/h5-16,18-19,26,29H,17
    H2,1-4H3,(H,31,32)/t26-/m
    1/s1;
    JGTIIKHYSZFICL-AREMUKBSSA-N    		 CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(
    cc2)COc3ccc(cc3)C(=O)C(C)C; CC(C)[C@@H](
    N[S](=O)(=O)c1ccc(cc1)c2ccc(COc3ccc(cc3)
    C(=O)C(C)C)cc2)C(O)=O; O=C(O)C(NS(=O)(=O
    )c1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C(
    C)C)C(C)C; CC(C)[C@H](C(=O)O)NS(=O)(=O)c
    1ccc(cc1)c2ccc(cc2)COc3ccc(cc3)C(=O)C(C)
    C; CC(C)[CH](N[S](=O)(=O)c1ccc(cc1)c2ccc
    (COc3ccc(cc3)C(=O)C(C)C)cc2)C(O)=O    		 N-({4'-[(4-isobutyrylphenoxy)methyl]biphenyl-4-yl}sulfonyl)-D-valine
    10136 887
    CHEMBL272198
    DB07274
    ZINC000016052729    		 2 C25 H22 N2 O4 InChI=1S/C25H22N2O4/c1-29
    -23-13-20-21(14-24(23)30-
    2)26-11-10-22(20)31-17-8-
    9-18-15(12-17)4-3-5-19(18
    )25(28)27-16-6-7-16/h3-5,
    8-14,16H,6-7H2,1-2H3,(H,2
    7,28);
    ZATGFXTWDKIEKC-UHFFFAOYSA-N    		 O=C(NC1CC1)c5cccc4cc(Oc2c3cc(OC)c(OC)cc3
    ncc2)ccc45; COc1cc2c(ccnc2cc1OC)Oc3ccc4c
    (c3)cccc4C(=O)NC5CC5; COc1cc2nccc(Oc3ccc
    4c(cccc4C(=O)NC5CC5)c3)c2cc1OC    		 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide
    10137 888
    CHEMBL176058
    DB07275
    ZINC000100035344    		 2 C21 H21 N3 O4 S InChI=1S/C21H21N3O4S/c1-1
    3(2)11-12-24-16-9-5-3-7-1
    4(16)19(25)18(21(24)26)20
    -22-15-8-4-6-10-17(15)29(
    27,28)23-20/h3-10,13,25H,
    11-12H2,1-2H3,(H,22,23);
    MQFPIRFODWNQIO-UHFFFAOYSA-N    		 CC(C)CCN1c2ccccc2C(=C(C1=O)C3=NS(=O)(=O)
    c4ccccc4N3)O; CC(C)CCN1C(=O)C(=C(O)c2ccc
    cc12)C3=N[S](=O)(=O)c4ccccc4N3; O=C3N(c4
    ccccc4C(O)=C3C2=NS(=O)(=O)c1ccccc1N2)CCC
    (C)C    		 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one
    10138 889
    CHEMBL1230607
    DB12686
    ZINC000052509437    		 2 C19 H31 N5 O2 InChI=1S/C19H31N5O2/c1-12
    (2)10-15(25)20-17-14-11-2
    4(19(3,4)16(14)21-22-17)1
    8(26)13-6-8-23(5)9-7-13/h
    12-13H,6-11H2,1-5H3,(H2,2
    0,21,22,25);
    HUXYBQXJVXOMKX-UHFFFAOYSA-N    		 O=C(N2C(c1nnc(NC(=O)CC(C)C)c1C2)(C)C)C3C
    CN(C)CC3; CC(C)CC(=O)Nc1c2c([nH]n1)C(N(C
    2)C(=O)C3CCN(CC3)C)(C)C; CC(C)CC(=O)Nc1n
    [nH]c2c1CN(C(=O)C3CCN(C)CC3)C2(C)C    		 N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUTANAMIDE
    10139 88A
    CHEMBL2062803
    ZINC000068247682    		 2 C23 H23 N5 O3 S InChI=1S/C23H23N5O3S/c1-3
    2(29,30)20-10-4-17(5-11-2
    0)21-3-2-12-28-22(21)25-2
    3(26-28)24-18-6-8-19(9-7-
    18)27-13-15-31-16-14-27/h
    2-12H,13-16H2,1H3,(H,24,2
    6);
    UUVZHZJBZYONMR-UHFFFAOYSA-N    		 CS(=O)(=O)c1ccc(cc1)c2cccn3c2nc(n3)Nc4cc
    c(cc4)N5CCOCC5; O=S(=O)(c1ccc(cc1)c2cccn
    3nc(nc23)Nc5ccc(N4CCOCC4)cc5)C; C[S](=O)
    (=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)N5CCO
    CC5)nc23    		 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;
    [8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-morpholin-4-yl-phenyl)-amine
    10140 88B
    CHEMBL2164246
    ZINC000001700248    		 1 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c5-6-3(
    7)1-2-4(8)9/h1-2,5H2,(H,6
    ,7)(H,8,9);
    XRMBRQWBOICYRP-UHFFFAOYSA-N    		 NNC(=O)CCC(O)=O; C(CC(=O)O)C(=O)NN 4-diazanyl-4-oxidanylidene-butanoic acid
    10141 88C
    CHEMBL2158866    		 4 C27 H28 Cl N7 O3 S InChI=1S/C27H28ClN7O3S/c1
    -4-35(5-2)39(37,38)25-17-
    21(10-11-22(25)28)32-26-3
    1-15-13-23(34-26)19-12-14
    -30-24(16-19)18-6-8-20(9-
    7-18)33-27(36)29-3/h6-17H
    ,4-5H2,1-3H3,(H2,29,33,36
    )(H,31,32,34);
    RZFJBSIAXYEPBX-UHFFFAOYSA-N    		 CCN(CC)S(=O)(=O)c1cc(ccc1Cl)Nc2nccc(n2)c
    3ccnc(c3)c4ccc(cc4)NC(=O)NC; CCN(CC)[S](
    =O)(=O)c1cc(Nc2nccc(n2)c3ccnc(c3)c4ccc(N
    C(=O)NC)cc4)ccc1Cl    		 1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl)phenyl]amino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea
    10142 88D 2 C21 H20 N2 O2 Se InChI=1S/C21H20N2O2Se/c1-
    15-8-5-6-11-17(15)22-20(2
    4)18(14-16-9-3-2-4-10-16)
    23-21(25)19-12-7-13-26-19
    /h2-13,18H,14H2,1H3,(H,22
    ,24)(H,23,25)/t18-/m1/s1;
    AGKDXQQYJWMFAB-GOSISDBHSA-N    		 Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3ccc[s
    e]3; Cc1ccccc1NC(=O)[CH](Cc2ccccc2)NC(=O
    )c3[se]ccc3; Cc1ccccc1NC(=O)[C@@H](Cc2cc
    ccc2)NC(=O)c3ccc[se]3; Cc1ccccc1NC(=O)[C
    @@H](Cc2ccccc2)NC(=O)c3[se]ccc3; Cc1cccc
    c1NC(=O)C(Cc2ccccc2)NC(=O)c3[se]ccc3    		 N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide
    10143 88E
    CHEMBL2170062
    DB16881
    ZINC000095000617    		 37 C20 H23 N3 O2 InChI=1S/C20H23N3O2/c1-16
    -14-20(25-13-10-22-8-11-2
    4-12-9-22)21-23(16)19-7-6
    -17-4-2-3-5-18(17)15-19/h
    2-7,14-15H,8-13H2,1H3;
    DGPGXHRHNRYVDH-UHFFFAOYSA-N    		 Cc1cc(nn1c2ccc3ccccc3c2)OCCN4CCOCC4; Cc1
    cc(OCCN2CCOCC2)nn1c3ccc4ccccc4c3    		 4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]morpholine;
    S1RA
    10144 88G
    ZINC000002852913    		 4 C23 H22 N2 O2 InChI=1S/C23H22N2O2/c1-17
    -10-8-9-15-20(17)24-23(27
    )21(16-18-11-4-2-5-12-18)
    25-22(26)19-13-6-3-7-14-1
    9/h2-15,21H,16H2,1H3,(H,2
    4,27)(H,25,26)/t21-/m1/s1;
    BMOOQDWJJBWBKZ-OAQYLSRUSA-N    		 Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3
    ccccc3; Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O
    )c3ccccc3; Cc1ccccc1NC(=O)[CH](Cc2ccccc2
    )NC(=O)c3ccccc3    		 Nalpha-(benzenecarbonyl)-N-(2-methylphenyl)-D-phenylalaninamide
    10145 88H 2 C23 H24 N4 O InChI=1S/C23H24N4O/c24-23
    -10-8-19-7-9-21(13-22(19)
    27-23)28-16-18-5-3-4-17(1
    2-18)14-25-15-20-6-1-2-11
    -26-20/h1-6,8-12,25H,7,13
    -16H2,(H2,24,27);
    KJHXGBWLZFPKIP-UHFFFAOYSA-N    		 Nc1ccc2CC=C(Cc2n1)OCc3cccc(CNCc4ccccn4)c
    3; c1ccnc(c1)CNCc2cccc(c2)COC3=CCc4ccc(n
    c4C3)N; Nc1ccc2CC=C(Cc2n1)OCc1cccc(CNCc2
    ccccn2)c1    		 7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methoxy}-5,8-dihydroquinolin-2-amine
    10146 88I 3 C37 H68 O6 InChI=1S/C37H68O6/c1-3-4-
    5-6-7-13-16-19-22-31(38)3
    3-24-26-35(42-33)36-27-25
    -34(43-36)32(39)23-20-17-
    14-11-9-8-10-12-15-18-21-
    30-28-29(2)41-37(30)40/h2
    9-36,38-39H,3-28H2,1-2H3/
    t29-,30-,31+,32+,33+,34+,
    35+,36+/m0/s1;
    TVBHUCPQEAPMPU-AFRALGOQSA-N    		 CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCC
    CCCCC3CC(OC3=O)C)O)O; CCCCCCCCCC[CH](O)[
    CH]1CC[CH](O1)[CH]2CC[CH](O2)[CH](O)CCCC
    CCCCCCCC[CH]3C[CH](C)OC3=O; CCCCCCCCCC[C
    @@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](
    O2)[C@H](O)CCCCCCCCCCCC[C@H]3C[C@H](C)OC
    3=O; CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[
    C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCC[C@H
    ]3C[C@@H](OC3=O)C)O)O    		 (3~{S},5~{S})-5-methyl-3-[(13~{R})-13-oxidanyl-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-oxidanylundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]oxolan-2-one
    10147 88J 2 C27 H24 Cl N5 O InChI=1S/C27H24ClN5O/c1-3
    2(2)26-24(18-7-5-4-6-8-18
    )25(28)21-15-20(9-10-22(2
    1)31-26)27(34,19-11-13-29
    -14-12-19)23-16-30-17-33(
    23)3/h4-17,34H,1-3H3/t27-
    /m1/s1;
    SEJAMGYPDDPTHR-HHHXNRCGSA-N    		 Cn1cncc1C(c2ccncc2)(c3ccc4c(c3)c(c(c(n4)
    N(C)C)c5ccccc5)Cl)O; CN(C)c1nc2ccc(cc2c(
    Cl)c1c3ccccc3)[C](O)(c4ccncc4)c5cncn5C;
    c1ccc(cc1)c3c(N(C)C)nc2ccc(cc2c3Cl)C(c4c
    cncc4)(c5cncn5C)O; CN(C)c1nc2ccc(cc2c(Cl
    )c1c3ccccc3)[C@](O)(c4ccncc4)c5cncn5C; C
    n1cncc1[C@@](c2ccncc2)(c3ccc4c(c3)c(c(c(
    n4)N(C)C)c5ccccc5)Cl)O    		 (S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol
    10148 88K
    CHEMBL491655
    ZINC000026893090    		 1 C30 H52 O3 InChI=1S/C30H52O3/c1-25(2
    )13-9-14-30(8,33-25)19-10
    -16-29(7)24(19)20(31)18-2
    2-27(5)15-12-23(32)26(3,4
    )21(27)11-17-28(22,29)6/h
    19-24,31-32H,9-18H2,1-8H3
    /t19-,20+,21-,22+,23-,24-
    ,27-,28+,29+,30+/m0/s1;
    PVLHOJXLNBFHDX-XHJPDDKBSA-N    		 C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@
    H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(C
    C[C@@H](C5(C)C)O)C)C)O)C; CC1(C)CCC[C](C
    )(O1)[CH]2CC[C]3(C)[CH]2[CH](O)C[CH]4[C]
    5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C; CC1(C
    )CCC[C@@](C)(O1)[C@H]2CC[C@]3(C)[C@@H]2[
    C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C
    )[C@@H]5CC[C@@]34C; CC1(CCCC(O1)(C)C2CCC
    3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)
    C    		 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol;
    Panaxadiol
    10149 88L 1 C8 H11 O4 P InChI=1S/C8H11O4P/c1-2-7-
    3-5-8(6-4-7)12-13(9,10)11
    /h3-6H,2H2,1H3,(H2,9,10,1
    1);
    CXYYVOJURSDSRL-UHFFFAOYSA-N    		 CCc1ccc(O[P](O)(O)=O)cc1; CCc1ccc(cc1)OP
    (=O)(O)O    		 (4-ethylphenyl) dihydrogen phosphate
    10150 88M 1 C22 H24 F2 N2 O5 S InChI=1S/C22H24F2N2O5S/c1
    -4-30-21-12-22(27)26(3)13
    -17(21)16-11-15(25-32(28,
    29)5-2)7-9-19(16)31-20-8-
    6-14(23)10-18(20)24/h6-13
    ,25,28-29H,4-5H2,1-3H3;
    JZIKIYOQVHKWKM-UHFFFAOYSA-N    		 CCOC1=CC(=O)N(C=C1c2cc(ccc2Oc3ccc(cc3F)F
    )NS(CC)(O)O)C; CCOC1=CC(=O)N(C)C=C1c2cc(
    N[S](O)(O)CC)ccc2Oc3ccc(F)cc3F; c1cc(c(c
    c1NS(CC)(O)O)C2=CN(C(C=C2OCC)=O)C)Oc3ccc
    (cc3F)F    		 5-[2-(2,4-difluorophenoxy)-5-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
    10151 88N
    CHEMBL2059811
    ZINC000084690296    		 8 C25 H27 N3 O6 S InChI=1S/C25H27N3O6S/c1-1
    5-27-20-10-9-18(14-21(20)
    35-15)28-23(30)11-12-26-2
    2(29)4-2-3-16-5-7-17(8-6-
    16)13-19(24(31)32)25(33)3
    4/h5-10,14,19H,2-4,11-13H
    2,1H3,(H,26,29)(H,28,30)(
    H,31,32)(H,33,34);
    SGFJAJFBGVAOFW-UHFFFAOYSA-N    		 Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(c
    c3)CC(C(=O)O)C(=O)O; O=C(O)C(C(=O)O)Cc1c
    cc(cc1)CCCC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C
    ; Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O
    )=O)C(O)=O)cc3)ccc2n1    		 {4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID
    10152 88O 1 C17 H14 Cl N3 O4 InChI=1S/C17H14ClN3O4/c18
    -11-1-3-13-10(9-20-16(13)
    7-11)5-6-19-15-4-2-12(21(
    24)25)8-14(15)17(22)23/h1
    -4,7-9,19-20H,5-6H2,(H,22
    ,23);
    JCNRABRCNDRGFQ-UHFFFAOYSA-N    		 OC(=O)c1cc(ccc1NCCc2c[nH]c3cc(Cl)ccc23)[
    N+]([O-])=O; c1cc(c(cc1[N+](=O)[O-])C(=O
    )O)NCCc2c[nH]c3c2ccc(c3)Cl; [O-][N+](=O)
    c1ccc(NCCc2c[NH]c3cc(Cl)ccc32)c(c1)C(=O)
    O    		 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
    10153 88P
    CHEMBL4089989    		 1 C12 H15 N O3 InChI=1S/C12H15NO3/c1-3-1
    6-12(15)11-8-5-4-6-9(14)1
    0(8)7(2)13-11/h13H,3-6H2,
    1-2H3;
    QMQMLKBVJSOVCI-UHFFFAOYSA-N    		 CCOC(=O)c1c2c(c([nH]1)C)C(=O)CCC2; c21c(
    c(C(OCC)=O)nc1C)CCCC2=O; CCOC(=O)c1[nH]c
    (C)c2C(=O)CCCc12    		 ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
    10154 88Q
    ZINC000095920657    		 4 C12 H22 O6 InChI=1S/C12H22O6/c13-5-1
    1(15)3-1-9(17-7-11)10-2-4
    -12(16,6-14)8-18-10/h9-10
    ,13-16H,1-8H2/t9-,10-,11-
    ,12-/m0/s1;
    FJMBBGDZFKPKCM-BJDJZHNGSA-N    		 OC[C@@]1(O)CC[C@H](OC1)[C@@H]2CC[C@](O)(
    CO)CO2; OCC1(O)CCC(OC1)C2OCC(O)(CO)CC2;
    C1C[C@@](CO[C@@H]1[C@@H]2CC[C@@](CO2)(CO
    )O)(CO)O; C1CC(COC1C2CCC(CO2)(CO)O)(CO)O
    ; OC[C]1(O)CC[CH](OC1)[CH]2CC[C](O)(CO)C
    O2    		 1,5:6,10-dianhydro-3,4,7,8-tetradeoxy-2,9-bis-C-(hydroxymethyl)-L-manno-decitol
    10155 88R
    CHEMBL2059003
    ZINC000004025332    		 6 C12 H14 O6 InChI=1S/C12H14O6/c1-17-9
    -4-3-7(6-10(9)18-2)5-8(11
    (13)14)12(15)16/h3-4,6,8H
    ,5H2,1-2H3,(H,13,14)(H,15
    ,16);
    NQKOQSKMBSAXTD-UHFFFAOYSA-N    		 O=C(O)C(C(=O)O)Cc1cc(OC)c(OC)cc1; COc1cc
    c(cc1OC)CC(C(=O)O)C(=O)O; COc1ccc(CC(C(O
    )=O)C(O)=O)cc1OC    		 2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID
    10156 88S
    CHEMBL2059004    		 12 C12 H14 N4 O2 S InChI=1S/C12H14N4O2S/c1-7
    -15-9-3-2-8(6-10(9)19-7)1
    6-11(17)4-5-14-12(13)18/h
    2-3,6H,4-5H2,1H3,(H,16,17
    )(H3,13,14,18);
    OVXHZNUBLPBIEB-UHFFFAOYSA-N    		 Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)N; O=C(N)N
    CCC(=O)Nc1ccc2nc(sc2c1)C; Cc1sc2cc(NC(=O
    )CCNC(N)=O)ccc2n1    		 N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE
    10157 88T 6 C22 H32 N6 O9 InChI=1S/C22H32N6O9/c29-1
    8-1-2-19(30)28(18)4-3-23-
    17-13-24-5-7-25(14-20(31)
    35-34-17)9-11-27-12-10-26
    (8-6-24)15-21(32)36-37-22
    (33)16-27/h1-16H2/b23-17-;
    KCVYYVOXIBCERI-QJOMJCCJSA-N    		 O=C1C[N@@]2CC[N@@](CC[N@]3CC[N@@](CC2)CC
    (=O)OOC(C3)=NCCN4C(=O)CCC4=O)CC(=O)OO1;
    C1CC(=O)N(C1=O)CCN=C2CN3CCN(CCN4CCN(CC3)
    CC(=O)OOC(=O)C4)CC(=O)OO2; O=C1C[N]2CC[N
    ](CC[N]3CC[N](CC2)CC(=O)OOC(C3)=NCCN4C(=
    O)CCC4=O)CC(=O)OO1; C1CC(=O)N(C1=O)CC/N=
    C\2/C[N@@]3CC[N@@](CC[N@]4CC[N@@](CC3)CC
    (=O)OOC(=O)C4)CC(=O)OO2    		 (1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione
    10158 88U
    CHEMBL492399
    DB05585
    ZINC000035978229    		 2 C17 H17 N3 O InChI=1S/C17H17N3O/c1-12-
    18-16-7-5-4-6-15(16)17(19
    -12)20(2)13-8-10-14(21-3)
    11-9-13/h4-11H,1-3H3;
    SNHCRNMVYDHVDT-UHFFFAOYSA-N    		 COc1ccc(cc1)N(C)c2nc(C)nc3ccccc23; Cc1nc
    2ccccc2c(n1)N(C)c3ccc(cc3)OC    		 N-(4-methoxyphenyl)-N,2-dimethyl-quinazolin-4-amine
    10159 88V
    CHEMBL2059807
    ZINC000084672206    		 4 C24 H26 N4 O6 S InChI=1S/C24H26N4O6S/c1-1
    4-27-19-7-6-17(13-20(19)3
    5-14)28-21(29)9-11-26-24(
    34)25-10-8-15-2-4-16(5-3-
    15)12-18(22(30)31)23(32)3
    3/h2-7,13,18H,8-12H2,1H3,
    (H,28,29)(H,30,31)(H,32,3
    3)(H2,25,26,34);
    GADNEHRFYQNKCC-UHFFFAOYSA-N    		 O=C(O)C(C(=O)O)Cc1ccc(cc1)CCNC(=O)NCCC(=
    O)Nc2ccc3nc(sc3c2)C; Cc1nc2ccc(cc2s1)NC(
    =O)CCNC(=O)NCCc3ccc(cc3)CC(C(=O)O)C(=O)O
    ; Cc1sc2cc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(O
    )=O)C(O)=O)cc3)ccc2n1    		 (4-{2-[({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}CARBAMOYL)AMINO]ETHYL}BENZYL)PROPANEDIOIC ACID
    10160 88W
    CHEMBL2059006
    ZINC000084726902    		 4 C14 H18 N4 O2 S InChI=1S/C14H18N4O2S/c1-3
    -15-14(20)16-7-6-13(19)18
    -10-4-5-11-12(8-10)21-9(2
    )17-11/h4-5,8H,3,6-7H2,1-
    2H3,(H,18,19)(H2,15,16,20
    );
    FBTWWPKAGBUCIB-UHFFFAOYSA-N    		 CCNC(=O)NCCC(=O)Nc1ccc2nc(C)sc2c1; CCNC(
    =O)NCCC(=O)Nc1ccc2c(c1)sc(n2)C; O=C(NCC)
    NCCC(=O)Nc1ccc2nc(sc2c1)C    		 N~3~-(ethylcarbamoyl)-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide;
    3-(ETHYLCARBAMOYLAMINO)-N-(2-METHYL-1,3-BENZOTHIAZOL-6-
    10161 88X
    ZINC000044460255    		 1 C15 H13 N3 O2 InChI=1S/C15H13N3O2/c1-2-
    11-8-13(19)17-15-16-12(9-
    18(11)15)14(20)10-6-4-3-5
    -7-10/h3-9H,2H2,1H3,(H,16
    ,17,19);
    VHONGMGMJIQAAN-UHFFFAOYSA-N    		 CCC1=CC(=O)N=C2N1C=C(N2)C(=O)c3ccccc3; C
    CC1=CC(=O)N=C2NC(=CN12)C(=O)c3ccccc3    		 5-ethyl-2-(phenylcarbonyl)imidazo[1,2-a]pyrimidin-7(1H)-one
    10162 88Y
    CHEMBL4079686    		 1 C13 H14 N2 O InChI=1S/C13H14N2O/c1-8-1
    1(9(2)16)7-13(15-8)10-5-3
    -4-6-12(10)14/h3-7,15H,14
    H2,1-2H3;
    WSWGBAXEVIRMAC-UHFFFAOYSA-N    		 CC(=O)c1cc([nH]c1C)c2ccccc2N; Cc1c(cc([n
    H]1)c2ccccc2N)C(=O)C; c1cccc(c1N)c2cc(c(
    n2)C)C(C)=O    		 1-[5-(2-aminophenyl)-2-methyl-1H-pyrrol-3-yl]ethan-1-one
    10163 88Z
    CHEMBL1230609
    DB12307
    ZINC000043204048    		 6 C34 H34 F2 N4 O6 InChI=1S/C34H34F2N4O6/c1-
    43-30-20-25-27(21-31(30)4
    5-16-2-13-40-14-17-44-18-
    15-40)37-12-9-28(25)46-29
    -8-7-24(19-26(29)36)39-33
    (42)34(10-11-34)32(41)38-
    23-5-3-22(35)4-6-23/h3-9,
    12,19-21H,2,10-11,13-18H2
    ,1H3,(H,38,41)(H,39,42);
    CXQHYVUVSFXTMY-UHFFFAOYSA-N    		 COc1cc2c(ccnc2cc1OCCCN3CCOCC3)Oc4ccc(cc4
    F)NC(=O)C5(CC5)C(=O)Nc6ccc(cc6)F; COc1cc
    2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5
    )cc3F)ccnc2cc1OCCCN6CCOCC6    		 N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
    10164 890
    CHEMBL4591592    		 4 C17 H16 N2 O3 InChI=1S/C17H16N2O3/c1-19
    (11-7-8-16(21-2)13(18)9-1
    1)14-10-17(20)22-15-6-4-3
    -5-12(14)15/h3-10H,18H2,1
    -2H3;
    BSBGOXRTSLNAPO-UHFFFAOYSA-N    		 CN(c1ccc(c(c1)N)OC)C2=CC(=O)Oc3c2cccc3;
    COc1ccc(cc1N)N(C)C2=CC(=O)Oc3ccccc23    		 4-[(3-azanyl-4-methoxy-phenyl)-methyl-amino]chromen-2-one
    10165 891
    CHEMBL1230610
    ZINC000058650798    		 1 C18 H18 F2 N4 O4 S InChI=1S/C18H18F2N4O4S/c1
    -10(9-29(3,26)27)22-18-21
    -8-11-6-15(17(25)24(2)16(
    11)23-18)28-14-5-4-12(19)
    7-13(14)20/h4-8,10H,9H2,1
    -3H3,(H,21,22,23)/t10-/m0
    /s1;
    DVEYHFXOGUYFBU-JTQLQIEISA-N    		 CC(CS(=O)(=O)C)Nc1ncc2c(n1)N(C(=O)C(=C2)
    Oc3ccc(cc3F)F)C; O=S(=O)(C)CC(Nc1ncc3c(n
    1)N(C(=O)C(Oc2ccc(F)cc2F)=C3)C)C; C[C@@H
    ](C[S](C)(=O)=O)Nc1ncc2C=C(Oc3ccc(F)cc3F
    )C(=O)N(C)c2n1; C[CH](C[S](C)(=O)=O)Nc1n
    cc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1; C[C@
    @H](CS(=O)(=O)C)Nc1ncc2c(n1)N(C(=O)C(=C2
    )Oc3ccc(cc3F)F)C    		 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
    10166 892
    DB02259
    ZINC000024667138    		 1 C23 H18 Br2 N2 O7 S2 InChI=1S/C23H18Br2N2O7S2/
    c1-2-19-21(22(28)12-9-17(
    24)23(29)18(25)10-12)16-8
    -7-15(11-20(16)34-19)36(3
    2,33)27-13-3-5-14(6-4-13)
    35(26,30)31/h3-11,27,29H,
    2H2,1H3,(H2,26,30,31);
    VSYGXLAJQDAWCZ-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(cc1)NS(=O)(=O)c4ccc2c(oc
    (c2C(=O)c3cc(Br)c(O)c(Br)c3)CC)c4; CCc1o
    c2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](
    =O)(=O)Nc4ccc(cc4)[S](N)(=O)=O; CCc1c(c2
    ccc(cc2o1)S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)N
    )C(=O)c4cc(c(c(c4)Br)O)Br    		 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE
    10167 893
    CHEMBL209740
    DB07276
    ZINC000014960015    		 2 C18 H19 N3 O4 InChI=1S/C18H19N3O4/c1-4-
    25-18-12(10-19)5-7-15(21-
    18)17(22)20-11-13-9-14(23
    -2)6-8-16(13)24-3/h5-9H,4
    ,11H2,1-3H3,(H,20,22);
    VEGKZYFYGCWXMN-UHFFFAOYSA-N    		 O=C(c1nc(OCC)c(C#N)cc1)NCc2cc(OC)ccc2OC;
    CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)C#N
    ; CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC    		 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE;
    5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE;
    5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE
    10168 894
    CHEMBL391737
    DB07277
    ZINC000016052247    		 2 C17 H24 Cl N3 O5 S2 InChI=1S/C17H24ClN3O5S2/c
    1-12(16(22)20-7-9-26-10-8
    -20)21-6-4-14(17(21)23)19
    -28(24,25)11-5-13-2-3-15(
    18)27-13/h2-3,12,14,19H,4
    -11H2,1H3/t12-,14-/m0/s1;
    IAUZEBLXCOCAFL-JSGCOSHPSA-N    		 C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS
    (=O)(=O)CCc3ccc(s3)Cl; CC(C(=O)N1CCOCC1)
    N2CCC(C2=O)NS(=O)(=O)CCc3ccc(s3)Cl; Clc1
    sc(cc1)CCS(=O)(=O)NC3C(=O)N(C(C(=O)N2CCO
    CC2)C)CC3; C[CH](N1CC[CH](N[S](=O)(=O)CC
    c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3; C[C@H](N
    1CC[C@H](N[S](=O)(=O)CCc2sc(Cl)cc2)C1=O)
    C(=O)N3CCOCC3    		 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE
    10169 895
    CHEMBL220050
    DB07278    		 2 C17 H22 Cl N3 O5 S2 InChI=1S/C17H22ClN3O5S2/c
    1-12(16(22)20-7-9-26-10-8
    -20)21-6-4-14(17(21)23)19
    -28(24,25)11-5-13-2-3-15(
    18)27-13/h2-3,5,11-12,14,
    19H,4,6-10H2,1H3/b11-5+/t
    12-,14-/m0/s1;
    ACEFOQMQINFMRW-DYCFVMESSA-N    		 C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS
    (=O)(=O)\C=C\c3ccc(s3)Cl; Clc3sc(/C=C/S(
    =O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)c
    c3; C[CH](N1CC[CH](N[S](=O)(=O)C=Cc2sc(C
    l)cc2)C1=O)C(=O)N3CCOCC3; C[C@H](N1CC[C@
    H](N[S](=O)(=O)/C=C/c2sc(Cl)cc2)C1=O)C(=
    O)N3CCOCC3; CC(C(=O)N1CCOCC1)N2CCC(C2=O)
    NS(=O)(=O)C=Cc3ccc(s3)Cl    		 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE
    10170 896
    CHEMBL1230612
    DB07279
    ZINC000000602556    		 1 C21 H29 N3 O2 InChI=1S/C21H29N3O2/c1-6-
    24(15(2)3)21(25)18-11-16(
    4)12-20(13-18)26-14-17(5)
    23-19-7-9-22-10-8-19/h7-1
    3,15,17H,6,14H2,1-5H3,(H,
    22,23)/t17-/m0/s1;
    JMPSZYHYDMQFEO-KRWDZBQOSA-N    		 CCN(C(C)C)C(=O)c1cc(cc(c1)OCC(C)Nc2ccncc
    2)C; CCN(C(C)C)C(=O)c1cc(C)cc(OC[C@H](C)
    Nc2ccncc2)c1; CCN(C(C)C)C(=O)c1cc(cc(c1)
    OC[C@H](C)Nc2ccncc2)C; CCN(C(C)C)C(=O)c1
    cc(C)cc(OC[CH](C)Nc2ccncc2)c1; O=C(N(C(C
    )C)CC)c2cc(OCC(Nc1ccncc1)C)cc(c2)C    		 N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
    10171 897
    ZINC000016052546    		 1 C26 H38 N4 O3 InChI=1S/C26H38N4O3/c1-18
    (2)30(13-10-24(31)29-26(5
    ,6)7)25(32)21-14-19(3)15-
    23(16-21)33-17-20(4)28-22
    -8-11-27-12-9-22/h8-9,11-
    12,14-16,18,20H,10,13,17H
    2,1-7H3,(H,27,28)(H,29,31
    )/t20-/m0/s1;
    VAFVRMZHAGPYIT-FQEVSTJZSA-N    		 C[CH](COc1cc(C)cc(c1)C(=O)N(CCC(=O)NC(C)
    (C)C)C(C)C)Nc2ccncc2; C[C@@H](COc1cc(C)c
    c(c1)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C)Nc2cc
    ncc2; Cc1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C(
    =O)N(CCC(=O)NC(C)(C)C)C(C)C; O=C(NC(C)(C
    )C)CCN(C(=O)c2cc(OCC(Nc1ccncc1)C)cc(c2)C
    )C(C)C; Cc1cc(cc(c1)OCC(C)Nc2ccncc2)C(=O
    )N(CCC(=O)NC(C)(C)C)C(C)C    		 N-[3-(TERT-BUTYLAMINO)-3-OXOPROPYL]-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
    10172 898
    CHEMBL595477
    ZINC000045349111    		 1 C20 H23 Cl F N3 O3 S2 InChI=1S/C20H23ClFN3O3S2/
    c1-13(24(2)3)14-4-6-18(16
    (22)12-14)25-10-8-17(20(2
    5)26)23-30(27,28)11-9-15-
    5-7-19(21)29-15/h4-7,9,11
    -13,17,23H,8,10H2,1-3H3/b
    11-9+/t13-,17-/m0/s1;
    AFDHTIFDRFSZDA-WZMLOTFKSA-N    		 CC(c1ccc(c(c1)F)N2CCC(C2=O)NS(=O)(=O)C=C
    c3ccc(s3)Cl)N(C)C; C[CH](N(C)C)c1ccc(N2C
    C[CH](N[S](=O)(=O)C=Cc3sc(Cl)cc3)C2=O)c(
    F)c1; C[C@H](N(C)C)c1ccc(N2CC[C@H](N[S](
    =O)(=O)/C=C/c3sc(Cl)cc3)C2=O)c(F)c1; C[C
    @@H](c1ccc(c(c1)F)N2CC[C@@H](C2=O)NS(=O)
    (=O)\C=C\c3ccc(s3)Cl)N(C)C; Clc3sc(/C=C/
    S(=O)(=O)NC2C(=O)N(c1ccc(cc1F)C(N(C)C)C)
    CC2)cc3    		 (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE
    10173 89A 2 C14 H23 N3 O7 InChI=1S/C14H23N3O7/c1-5(
    12(15)20)16-13(21)6(2)23-
    11-9(17-7(3)18)14-22-4-8(
    24-14)10(11)19/h5-6,8-11,
    14,19H,4H2,1-3H3,(H2,15,2
    0)(H,16,21)(H,17,18)/t5-,
    6+,8+,9+,10+,11+,14+/m0/s
    1;
    WZWJEECJEZLYRU-RSQHYNSWSA-N    		 C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@
    H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(N)=O; C[C
    @H](C(=O)NC(C)C(=O)N)O[C@@H]1[C@H]([C@@H
    ]2OC[C@H]([C@H]1O)O2)NC(=O)C; CC(C(=O)N)
    NC(=O)C(C)OC1C(C2OCC(C1O)O2)NC(=O)C; C[C
    H](NC(=O)[CH](C)O[CH]1[CH](O)[CH]2CO[CH]
    (O2)[CH]1NC(C)=O)C(N)=O    		 2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanamide
    10174 89B 1 C34 H35 F N4 O6 InChI=1S/C34H35FN4O6/c35-
    25-14-12-21(13-15-25)17-2
    7(39-33(43)29-19-23-9-4-5
    -11-28(23)45-29)32(42)38-
    26(18-24-10-6-16-36-31(24
    )41)30(40)34(44)37-20-22-
    7-2-1-3-8-22/h1-5,7-9,11-
    15,19,24,26-27,30,40H,6,1
    0,16-18,20H2,(H,36,41)(H,
    37,44)(H,38,42)(H,39,43)/
    t24-,26+,27-,30-/m0/s1;
    RXCWWLZLSPDOKP-SNJIXJEUSA-N    		 c1ccc(cc1)CNC(=O)[C@H]([C@@H](C[C@@H]2CC
    CNC2=O)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=O)c4
    cc5ccccc5o4)O; O[C@@H]([C@@H](C[C@@H]1CC
    CNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c3
    oc4ccccc4c3)C(=O)NCc5ccccc5; c1ccc(cc1)C
    NC(=O)C(C(CC2CCCNC2=O)NC(=O)C(Cc3ccc(cc3
    )F)NC(=O)c4cc5ccccc5o4)O; O[CH]([CH](C[C
    H]1CCCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(=
    O)c3oc4ccccc4c3)C(=O)NCc5ccccc5    		 N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2R,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
    10175 89C
    CHEMBL4444361    		 4 C17 H15 N O4 InChI=1S/C17H15NO4/c1-18(
    11-7-8-16(21-2)14(19)9-11
    )13-10-17(20)22-15-6-4-3-
    5-12(13)15/h3-10,19H,1-2H
    3;
    RYPRBMJTFFTZNM-UHFFFAOYSA-N    		 COc1ccc(cc1O)N(C)C2=CC(=O)Oc3ccccc23; CN
    (c1ccc(c(c1)O)OC)C2=CC(=O)Oc3c2cccc3    		 4-[(4-methoxy-3-oxidanyl-phenyl)-methyl-amino]chromen-2-one
    10176 89D 1 C24 H26 F2 N2 O5 S InChI=1S/C24H26F2N2O5S/c1
    -3-34(30,31)27-17-7-8-21-
    18(12-17)19-14-28(2)23(29
    )13-22(19)32-9-5-4-6-15-1
    0-16(25)11-20(26)24(15)33
    -21/h7-8,10-14,27,30-31H,
    3-6,9H2,1-2H3;
    VWDSFGMYIKNVLS-UHFFFAOYSA-N    		 CCS(Nc1ccc2c(c1)C3=CN(C(=O)C=C3OCCCCc4cc
    (cc(c4O2)F)F)C)(O)O; c1c3c(c(cc1F)F)Oc4c
    (C2=CN(C(C=C2OCCCC3)=O)C)cc(cc4)NS(CC)(O
    )O; CC[S](O)(O)Nc1ccc2Oc3c(F)cc(F)cc3CCC
    COC4=CC(=O)N(C)C=C4c2c1    		 17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one
    10177 89E
    CHEMBL1234009
    DB03490
    ZINC000006575974    		 1 C15 H11 N3 InChI=1S/C15H11N3/c1-2-4-
    12-11(3-1)9-13-14(17-18-1
    5(12)13)10-5-7-16-8-6-10/
    h1-8H,9H2,(H,17,18);
    NHOACLCXCKJMAK-UHFFFAOYSA-N    		 C1c2ccccc2c3n[nH]c(c13)c4ccncc4; c1cc2c(
    Cc3c2n[NH]c3c2ccncc2)cc1; c1ccc-2c(c1)Cc
    3c2n[nH]c3c4ccncc4    		 3-pyridin-4-yl-2,4-dihydroindeno[1,2-c]pyrazole
    10178 89F
    CHEMBL428892
    ZINC000019362650    		 5 C20 H24 N2 S2 InChI=1S/C20H24N2S2/c1-21
    -9-11-22(12-10-21)18-13-1
    5-5-3-4-6-19(15)24-20-8-7
    -16(23-2)14-17(18)20/h3-8
    ,14,18H,9-13H2,1-2H3/t18-
    /m0/s1;
    RLJFTICUTYVZDG-SFHVURJKSA-N    		 CSc1ccc2Sc3ccccc3C[C@H](N4CCN(C)CC4)c2c1
    ; CSc1ccc2Sc3ccccc3C[CH](N4CCN(C)CC4)c2c
    1; CN1CCN(CC1)C2Cc3ccccc3Sc4c2cc(cc4)SC;
    CN1CCN(CC1)[C@H]2Cc3ccccc3Sc4c2cc(cc4)S
    C    		 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine;
    Methiothepin;
    Metitepine
    10179 89G
    CHEMBL4092002    		 1 C18 H16 N2 O3 InChI=1S/C18H16N2O3/c1-20
    -17(21)12-16(22-2)18(19-2
    0)14-10-6-7-11-15(14)23-1
    3-8-4-3-5-9-13/h3-12H,1-2
    H3;
    MDTCYTNEBYQKFC-UHFFFAOYSA-N    		 CN1C(=O)C=C(C(=N1)c2ccccc2Oc3ccccc3)OC;
    COC1=CC(=O)N(C)N=C1c2ccccc2Oc3ccccc3; c1
    cc(ccc1)Oc2c(cccc2)C=3C(=CC(N(C)N=3)=O)O
    C    		 5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one
    10180 89H 1 C12 H10 N2 O3 InChI=1S/C12H10N2O3/c15-1
    1-9-4-3-8(17-6-7-1-2-7)5-
    10(9)12(16)14-13-11/h3-5,
    7H,1-2,6H2;
    OIWRUONPGXPTOV-UHFFFAOYSA-N    		 c1cc2c(cc1OCC3CC3)C(=O)N=NC2=O; O=C1N=NC
    (=O)c2cc(OCC3CC3)ccc12    		 6-(cyclopropylmethoxy)phthalazine-1,4-dione
    10181 89I
    CHEMBL216697
    DB07280
    ZINC000020149029    		 2 C23 H24 N6 O InChI=1S/C23H24N6O/c1-28(
    2)19-7-5-18(6-8-19)22-20(
    26-16-27-23(22)24)9-3-17-
    4-10-21(25-15-17)29-11-13
    -30-14-12-29/h4-8,10,15-1
    6H,11-14H2,1-2H3,(H2,24,2
    6,27);
    AINVOEOJEKKMKB-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)c2c(N)ncnc2C#Cc3ccc(nc3)N
    4CCOCC4; n3cc(C#Cc2ncnc(N)c2c1ccc(N(C)C)
    cc1)ccc3N4CCOCC4; CN(C)c1ccc(cc1)c2c(ncn
    c2N)C#Cc3ccc(nc3)N4CCOCC4    		 5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE
    10182 89J
    CHEMBL4068525    		 0 C12 H13 N3 O InChI=1S/C12H13N3O/c1-13-
    10-8-11(16)15(2)14-12(10)
    9-6-4-3-5-7-9/h3-8,13H,1-
    2H3;
    ZRCCUVSDZQJQEX-UHFFFAOYSA-N    		 c1ccccc1C=2C(=CC(N(C)N=2)=O)NC; CNC1=CC(
    =O)N(C)N=C1c2ccccc2; CNC1=CC(=O)N(N=C1c2
    ccccc2)C    		 2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one
    10183 89K 2 C34 H42 N4 O6 InChI=1S/C34H42N4O6/c39-3
    0(34(43)36-21-23-12-5-2-6
    -13-23)26(19-25-15-9-17-3
    5-31(25)40)37-32(41)27(18
    -22-10-3-1-4-11-22)38-33(
    42)29-20-24-14-7-8-16-28(
    24)44-29/h2,5-8,12-14,16,
    20,22,25-27,30,39H,1,3-4,
    9-11,15,17-19,21H2,(H,35,
    40)(H,36,43)(H,37,41)(H,3
    8,42)/t25-,26-,27-,30-/m0
    /s1;
    QBWBVQMSMXVSSF-YRUYCOJQSA-N    		 O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2
    CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5cccc
    c5; c1ccc(cc1)CNC(=O)C(C(CC2CCCNC2=O)NC(
    =O)C(CC3CCCCC3)NC(=O)c4cc5ccccc5o4)O; c1
    ccc(cc1)CNC(=O)[C@H]([C@H](C[C@@H]2CCCNC
    2=O)NC(=O)[C@H](CC3CCCCC3)NC(=O)c4cc5ccc
    cc5o4)O; O[C@@H]([C@H](C[C@@H]1CCCNC1=O)
    NC(=O)[C@H](CC2CCCCC2)NC(=O)c3oc4ccccc4c
    3)C(=O)NCc5ccccc5    		 N-[(2S)-3-cyclohexyl-1-oxidanylidene-1-[[(2S,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
    10184 89L
    CHEMBL3958704    		 2 C26 H27 N O5 InChI=1S/C26H27NO5/c1-19(
    9-14-25(28)29)15-17-32-24
    -7-4-3-6-22(24)18-27(2)26
    (30)21-12-10-20(11-13-21)
    23-8-5-16-31-23/h3-8,10-1
    3,15-16H,9,14,17-18H2,1-2
    H3,(H,28,29)/b19-15+;
    WZFMWAHUFRLQRH-XDJHFCHBSA-N    		 CC(=CCOc1ccccc1CN(C)C(=O)c2ccc(cc2)c3ccc
    o3)CCC(=O)O; C/C(=C\COc1ccccc1CN(C)C(=O)
    c2ccc(cc2)c3ccco3)/CCC(=O)O; CN(Cc1ccccc
    1OCC=C(C)CCC(O)=O)C(=O)c2ccc(cc2)c3occc3
    ; CN(Cc1ccccc1OC\C=C(C)\CCC(O)=O)C(=O)c2
    ccc(cc2)c3occc3    		 (E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
    10185 89M
    CHEMBL3752964    		 1 C35 H48 N4 O3 InChI=1S/C35H48N4O3/c1-2-
    3-4-5-6-9-22-37-35(41)33(
    39-34(40)29-16-12-27(24-3
    6)13-17-29)23-26-14-20-31
    (21-15-26)42-25-30-19-18-
    28-10-7-8-11-32(28)38-30/
    h7-8,10-11,14-15,18-21,27
    ,29,33H,2-6,9,12-13,16-17
    ,22-25,36H2,1H3,(H,37,41)
    (H,39,40)/t27-,29-,33-/m0
    /s1;
    ZGUNTZKJIWJKEH-GSZYCOFVSA-N    		 CCCCCCCCNC(=O)[CH](Cc1ccc(OCc2ccc3ccccc3
    n2)cc1)NC(=O)[CH]4CC[CH](CN)CC4; CCCCCCC
    CNC(=O)C(NC(=O)C1CCC(CC1)CN)Cc2ccc(cc2)O
    Cc4nc3ccccc3cc4; CCCCCCCCNC(=O)[C@H](Cc1
    ccc(cc1)OCc2ccc3ccccc3n2)NC(=O)C4CCC(CC4
    )CN; CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3
    ccccc3n2)cc1)NC(=O)[C@H]4CC[C@H](CN)CC4;
    CCCCCCCCNC(=O)C(Cc1ccc(cc1)OCc2ccc3cccc
    c3n2)NC(=O)C4CCC(CC4)CN    		 Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide
    10186 89N
    CHEMBL3188586
    ZINC000005112523    		 0 C4 H8 O2 InChI=1S/C4H8O2/c5-3-1-2-
    4-6/h1-2,5-6H,3-4H2/b2-1+;
    ORTVZLZNOYNASJ-OWOJBTEDSA-N    		 C(C=CCO)O; OC\C=C\CO; OCC=CCO; C(/C=C/CO
    )O; OC/C=C/CO    		 (2E)-but-2-ene-1,4-diol
    10187 89O
    CHEMBL31929
    ZINC000005670074    		 2 C21 H20 O8 InChI=1S/C21H20O8/c1-25-1
    5-3-9(4-16(26-2)20(15)23)
    17-10-5-13-14(29-8-28-13)
    6-11(10)19(22)12-7-27-21(
    24)18(12)17/h3-6,12,17-19
    ,22-23H,7-8H2,1-2H3/t12-,
    17+,18-,19+/m0/s1;
    YVCVYCSAAZQOJI-JHQYFNNDSA-N    		 COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@H](
    [C@@H]5[C@@H]2C(=O)OC5)O)OCO4; COc1cc(cc
    (OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](O)c4c
    c5OCOc5cc24; COc1cc(cc(c1O)OC)C2c3cc4c(c
    c3C(C5C2C(=O)OC5)O)OCO4; COc1cc(cc(OC)c1
    O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O)c4cc
    5OCOc5cc24    		 (5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
    10188 89P
    CHEMBL1672448
    ZINC000066076980    		 1 C29 H22 Cl2 N2 O4 InChI=1S/C29H22Cl2N2O4/c1
    -16(2)28-21(27(33-37-28)2
    6-22(30)4-3-5-23(26)31)15
    -36-20-10-6-17(7-11-20)18
    -8-12-24-19(14-18)9-13-25
    (32-24)29(34)35/h3-14,16H
    ,15H2,1-2H3,(H,34,35);
    SZUHDKKQQZPOGX-UHFFFAOYSA-N    		 CC(C)c1c(c(no1)c2c(cccc2Cl)Cl)COc3ccc(cc
    3)c4ccc5c(c4)ccc(n5)C(=O)O; O=C(O)c5nc1c
    (cc(cc1)c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C
    (C)C)cc4)cc5; CC(C)c1onc(c1COc2ccc(cc2)c
    3ccc4nc(ccc4c3)C(O)=O)c5c(Cl)cccc5Cl    		 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid
    10189 89Q
    CHEMBL5198692
    ZINC000205325397    		 1 C11 H13 N O2 InChI=1S/C11H13NO2/c12-11
    (13)9-3-5-10(6-4-9)14-7-8
    -1-2-8/h3-6,8H,1-2,7H2,(H
    2,12,13);
    SEHBIQLFBDRLMB-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N)OCC2CC2; NC(=O)c1ccc(OCC
    2CC2)cc1    		 4-(cyclopropylmethoxy)benzamide
    10190 89R 1 C34 H33 F3 Fe N4 O4 InChI=1S/C34H35F3N4O4.Fe/
    c1-6-19-16(3)23-12-24-17(
    4)21(8-10-31(42)43)28(39-
    24)14-29-22(9-11-32(44)45
    )18(5)25(40-29)13-27-20(7
    -2)33(34(35,36)37)30(41-2
    7)15-26(19)38-23;/h12-15H
    ,6-11H2,1-5H3,(H4,38,39,4
    0,41,42,43,44,45);/q;+2/p
    -2/b23-12-,24-12-,25-13-,
    26-15-,27-13-,28-14-,29-1
    4-,30-15-;;
    CNPAYGPAEWLGQO-MZUFGXIUSA-L    		 CCc1c(C)c2C=C3N=C(C=C4[N]5[Fe]n2c1C=C6N=
    C(C=C5C(=C4CCC(O)=O)C)C(=C6C(F)(F)F)CC)C
    (=C3C)CCC(O)=O; CCc1c(C)c2C=C3N=C(C=C4[N
    @@]5[Fe]n2c1C=C6N=C(C=C5C(=C4CCC(O)=O)C)
    C(=C6C(F)(F)F)CC)C(=C3C)CCC(O)=O; CCc1c(
    c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N
    6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(
    =O)O)CC)C(F)(F)F)C    		 fluorinated heme
    10191 89S
    CHEMBL3753862    		 1 C31 H46 N4 O3 InChI=1S/C31H46N4O3/c1-2-
    3-4-5-6-7-18-34-31(37)29(
    35-30(36)27-12-8-25(22-32
    )9-13-27)21-24-10-14-28(1
    5-11-24)38-23-26-16-19-33
    -20-17-26/h10-11,14-17,19
    -20,25,27,29H,2-9,12-13,1
    8,21-23,32H2,1H3,(H,34,37
    )(H,35,36)/t25-,27-,29-/m
    0/s1;
    ZBCXDUNUUKRQSV-RWPDHJIBSA-N    		 CCCCCCCCNC(=O)[CH](Cc1ccc(OCc2ccncc2)cc1
    )NC(=O)[CH]3CC[CH](CN)CC3; CCCCCCCCNC(=O
    )C(Cc1ccc(cc1)OCc2ccncc2)NC(=O)C3CCC(CC3
    )CN; CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccnc
    c2)cc1)NC(=O)[C@@H]3CC[C@@H](CN)CC3; CCC
    CCCCCNC(=O)C(NC(=O)C1CCC(CN)CC1)Cc2ccc(c
    c2)OCc3ccncc3; CCCCCCCCNC(=O)[C@H](Cc1cc
    c(cc1)OCc2ccncc2)NC(=O)C3CCC(CC3)CN    		 Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide
    10192 89T 1 C17 H24 N8 O3 S InChI=1S/C17H24N8O3S/c1-1
    1(10-28-4)18-16-8-7-14(23
    -29(26,27)25(2)3)17(20-16
    )19-12-5-6-13-15(9-12)22-
    24-21-13/h5-9,11,23H,10H2
    ,1-4H3,(H2,18,19,20)(H,21
    ,22,24)/t11-/m0/s1;
    YQVOHKBYIBRJBY-NSHDSACASA-N    		 C[C@@H](COC)Nc1ccc(c(n1)Nc2ccc3c(c2)[nH]
    nn3)NS(=O)(=O)N(C)C; COC[C@H](C)Nc1ccc(N
    [S](=O)(=O)N(C)C)c(Nc2ccc3nn[nH]c3c2)n1;
    CC(COC)Nc1ccc(c(n1)Nc2ccc3c(c2)[nH]nn3)
    NS(=O)(=O)N(C)C; COC[CH](C)Nc1ccc(N[S](=
    O)(=O)N(C)C)c(Nc2ccc3nn[nH]c3c2)n1    		 N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine
    10193 89U
    CHEMBL116173
    ZINC000003816587    		 3 C22 H16 O3 InChI=1S/C22H16O3/c1-25-2
    1-11-10-14(13-20(21)23)12
    -19-15-6-2-4-8-17(15)22(2
    4)18-9-5-3-7-16(18)19/h2-
    13,23H,1H3;
    MQLACMBJVPINKE-UHFFFAOYSA-N    		 COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4ccccc24;
    COc1ccc(cc1O)\C=C2\c3ccccc3C(=O)c4ccccc
    24; COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4c2cc
    cc4    		 10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-9-one
    10194 89V
    ZINC000000901904    		 2 C5 H10 O4 InChI=1S/C5H10O4/c1-5(2,9
    )3(6)4(7)8/h3,6,9H,1-2H3,
    (H,7,8)/t3-/m1/s1;
    JTEYKUFKXGDTEU-GSVOUGTGSA-N    		 CC(C)([C@@H](C(=O)O)O)O; CC(C)(O)[CH](O)
    C(O)=O; CC(C)(O)[C@H](O)C(O)=O; OC(=O)C(
    O)C(C)(C)O; CC(C)(C(C(=O)O)O)O    		 (2S)-2,3-dihydroxy-3-methylbutanoic acid
    10195 89W
    ZINC000019263729    		 3 C12 H16 N2 O InChI=1S/C12H16N2O/c15-12
    (10-5-2-1-3-6-10)14-11-7-
    4-8-13-9-11/h1-3,5-6,11,1
    3H,4,7-9H2,(H,14,15)/t11-
    /m1/s1;
    ZFLKDMGBVZHBAC-LLVKDONJSA-N    		 O=C(NC1CCCNC1)c1ccccc1; c1ccc(cc1)C(=O)N
    C2CCCNC2; c1ccc(cc1)C(=O)N[C@@H]2CCCNC2;
    O=C(N[CH]1CCCNC1)c2ccccc2; O=C(N[C@@H]1
    CCCNC1)c2ccccc2    		 N-[(3R)-piperidin-3-yl]benzamide
    10196 89X 1 C22 H28 N4 O4 InChI=1S/C22H28N4O4/c1-15
    (2)13-18(24-22(29)23-14-1
    6-9-5-3-6-10-16)20(27)25-
    19(21(28)26-30)17-11-7-4-
    8-12-17/h3-12,15,18-19,30
    H,13-14H2,1-2H3,(H,25,27)
    (H,26,28)(H2,23,24,29)/t1
    8-,19+/m0/s1;
    HNVHIABPJCVMFJ-RBUKOAKNSA-N    		 CC(C)C[C@@H](C(=O)N[C@H](c1ccccc1)C(=O)N
    O)NC(=O)NCc2ccccc2; CC(C)CC(C(=O)NC(c1cc
    ccc1)C(=O)NO)NC(=O)NCc2ccccc2; CC(C)C[C@
    H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C(=O)NO
    )c2ccccc2; CC(C)C[CH](NC(=O)NCc1ccccc1)C
    (=O)N[CH](C(=O)NO)c2ccccc2    		 (2S)-4-methyl-N-[(1R)-2-(oxidanylamino)-2-oxidanylidene-1-phenyl-ethyl]-2-[(phenylmethyl)carbamoylamino]pentanamide
    10197 89Y
    ZINC000584905408    		 2 C5 H8 O5 InChI=1S/C5H8O5/c6-1-5(9)
    2-10-4(8)3(5)7/h3,6-7,9H,
    1-2H2/t3-,5+/m0/s1;
    MTSAHRPUAGVYCZ-WVZVXSGGSA-N    		 C1[C@@]([C@H](C(=O)O1)O)(CO)O; OC[C]1(O)
    COC(=O)[CH]1O; OC[C@@]1(O)COC(=O)[C@@H]1
    O; OC1C(=O)OCC1(O)CO; C1C(C(C(=O)O1)O)(C
    O)O    		 (3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-one
    10198 89Z 1 C14 H14 N2 O3 InChI=1S/C14H14N2O3/c17-1
    3-11-6-5-10(7-12(11)14(18
    )16-15-13)19-8-9-3-1-2-4-
    9/h5-7,9H,1-4,8H2;
    NLZNAPGLASOXSV-UHFFFAOYSA-N    		 c1cc2c(cc1OCC3CCCC3)C(=O)N=NC2=O; O=C1N=
    NC(=O)c2cc(OCC3CCCC3)ccc12    		 6-(cyclopentylmethoxy)phthalazine-1,4-dione
    10199 8A0 5 C25 H23 F3 N4 O InChI=1S/C25H23F3N4O/c1-1
    3(2)24(20(12-29)22(30)33-
    23-21(24)15(4)31-32-23)17
    -9-16(10-18(11-17)25(26,2
    7)28)19-8-6-5-7-14(19)3/h
    5-11,13H,30H2,1-4H3,(H,31
    ,32)/t24-/m0/s1;
    UBSNISIBQUMDAM-DEOSSOPVSA-N    		 Cc1ccccc1c2cc(cc(c2)C(F)(F)F)[C@@]3(c4c(
    [nH]nc4OC(=C3C#N)N)C)C(C)C; CC(C)[C@]1(c
    2cc(cc(c2)C(F)(F)F)c3ccccc3C)C(=C(N)Oc4n
    [nH]c(C)c14)C#N; Cc1ccccc1c2cc(cc(c2)C(F
    )(F)F)C3(c4c([nH]nc4OC(=C3C#N)N)C)C(C)C;
    CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C
    )C(=C(N)Oc4n[nH]c(C)c14)C#N    		 (4~{S})-6-azanyl-3-methyl-4-[3-(2-methylphenyl)-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile;
    (s)-6-amino-4-isopropyl-3 methyl-4-(2'-methyl-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
    10200 8A1
    ZINC000012496001    		 2 C4 H8 O4 InChI=1S/C4H8O4/c1-4(8,2-
    5)3(6)7/h5,8H,2H2,1H3,(H,
    6,7)/t4-/m0/s1;
    DGADNPLBVRLJGD-BYPYZUCNSA-N    		 C[C@](CO)(C(=O)O)O; C[C](O)(CO)C(O)=O; C
    [C@](O)(CO)C(O)=O; CC(CO)(C(=O)O)O; O=C(
    C(C)(CO)O)O    		 (2S)-2,3-dihydroxy-2-methylpropanoic acid
    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)(download the PDF file).
  • 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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