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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    34001
    Q5V
    CHEMBL4646536    		 1 C27 H24 F3 N3 O8 S2 InChI=1S/C27H24F3N3O8S2/c
    1-40-18-7-11-20(12-8-18)4
    2(36,37)32(16-25(34)35)26
    -23-6-4-3-5-22(23)24(15-3
    1-26)33(17-27(28,29)30)43
    (38,39)21-13-9-19(41-2)10
    -14-21/h3-15H,16-17H2,1-2
    H3,(H,34,35);
    UVJKKKIWFDQRIO-UHFFFAOYSA-N    		 COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2c3ccccc
    3c(cn2)N(CC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC
    ; COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ncc
    (N(CC(F)(F)F)[S](=O)(=O)c3ccc(OC)cc3)c4c
    cccc24; c1c(ccc(c1)OC)S(=O)(=O)N(CC(O)=O
    )c3ncc(N(S(=O)(c2ccc(OC)cc2)=O)CC(F)(F)F
    )c4c3cccc4    		 N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine
    34002
    Q5W    		 1 C17 H14 O2 InChI=1S/C17H14O2/c1-4-13
    -5-7-16-11-14(6-8-15(16)1
    0-13)9-12(2)17(18)19-3/h1
    ,5-11H,2-3H3/b12-9-;
    RTMGYPGQEZWRAY-XFXZXTDPSA-N    		 C/C(=C/c1ccc2cc(ccc2c1)C#C)/C(=O)OC; CC(
    =Cc1ccc2cc(ccc2c1)C#C)C(=O)OC; COC(=O)C(
    C)=Cc1ccc2cc(ccc2c1)C#C; COC(=O)\C(C)=C/
    c1ccc2cc(ccc2c1)C#C    		 methyl (~{Z})-3-(6-ethynylnaphthalen-2-yl)-2-methyl-prop-2-enoate
    34003
    Q5X    		 2 C25 H21 Cl F2 N2 O4 InChI=1S/C25H21ClF2N2O4/c
    1-33-23-5-3-2-4-15(23)11-
    29-24(31)18-9-17(19(26)10
    -20(18)27)25(32)30-22-7-6
    -14(8-21(22)28)16-12-34-1
    3-16/h2-10,16H,11-13H2,1H
    3,(H,29,31)(H,30,32);
    IPAHVQOPXIBVGE-UHFFFAOYSA-N    		 COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3F)C
    4COC4)c(Cl)cc2F; COc1ccccc1CNC(=O)c2cc(c
    (cc2F)Cl)C(=O)Nc3ccc(cc3F)C4COC4    		 4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
    34004
    Q5Y
    CHEMBL3617852
    ZINC000214533577    		 5 C26 H24 N2 O8 S2 InChI=1S/C26H24N2O8S2/c1-
    35-18-7-11-20(12-8-18)37(
    31,32)27-24-15-16-25(23-6
    -4-3-5-22(23)24)28(17-26(
    29)30)38(33,34)21-13-9-19
    (36-2)10-14-21/h3-16,27H,
    17H2,1-2H3,(H,29,30);
    NVQFDGYHTTZFJR-UHFFFAOYSA-N    		 O(C)c4ccc(S(=O)(=O)N(c1c3c(c(cc1)NS(=O)(
    =O)c2ccc(cc2)OC)cccc3)CC(O)=O)cc4; COc1c
    cc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)N(CC(=O
    )O)S(=O)(=O)c4ccc(cc4)OC; COc1ccc(cc1)[S
    ](=O)(=O)Nc2ccc(N(CC(O)=O)[S](=O)(=O)c3c
    cc(OC)cc3)c4ccccc24    		 N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
    34005
    Q5Z
    CHEMBL4635321    		 4 C26 H30 N2 O3 InChI=1S/C26H30N2O3/c1-17
    -22(20-7-5-18(6-8-20)19-9
    -11-27-12-10-19)15-28-16-
    23(17)21-13-24(29-2)26(31
    -4)25(14-21)30-3/h5-8,13-
    16,19,27H,9-12H2,1-4H3;
    WGZBSMWSGOJXPI-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C
    4CCNCC4; Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)
    c3ccc(cc3)C4CCNCC4    		 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine
    34006
    Q60    		 1 C19 H22 N6 O InChI=1S/C19H22N6O/c1-24-
    15-18(22-23-24)13-21-19(2
    6)25(14-17-8-5-10-20-12-1
    7)11-9-16-6-3-2-4-7-16/h2
    -8,10,12,15H,9,11,13-14H2
    ,1H3,(H,21,26);
    MVIBTDJAVWEOEZ-UHFFFAOYSA-N    		 Cn1cc(CNC(=O)N(CCc2ccccc2)Cc3cccnc3)nn1;
    Cn1cc(CNC(=O)N(Cc2cccnc2)CCc2ccccc2)nn1
    ; Cn1cc(nn1)CNC(=O)N(CCc2ccccc2)Cc3cccnc
    3    		 N'-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]-N-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]urea
    34007
    Q61    		 0 C10 H12 N5 O10 P V InChI=1S/C10H12N5O8P.H2O.
    O.V/c11-10-13-7-4(8(18)14
    -10)12-2-15(7)9-6(17)5(16
    )3(23-9)1-22-24(19,20)21;
    ;;/h2-3,5-6,9H,1H2,(H2,19
    ,20,21)(H3,11,13,14,18);1
    H2;;/q-2;;;+3/p-1/t3-,5-,
    6-,9-;;;/m1.../s1;
    HLNGULJSADVEQG-CYCLDIHTSA-M    		 O.NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[
    P](O)(O)=O)[C@H]4O[V](=O)O[C@@H]34; O.NC
    1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O
    )=O)[CH]4O[V](=O)O[CH]34; c1nc2c(n1C3C4C
    (C(O3)COP(=O)(O)O)O[V](=O)(O4)[O])N=C(NC
    2=O)N; C3(n2c1N=C(N)NC(c1nc2)=O)OC(C4C3O
    [V](=O)(O)O4)COP(=O)(O)O; c1nc2c(n1[C@H]
    3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)O[V](
    =O)(O4)[O])N=C(NC2=O)N    		 guanosine-5'-monophosphate-2',3'-vanadate
    34008
    Q62    		 1 C23 H25 N3 O7 InChI=1S/C23H25N3O7/c1-2-
    12-24-23(33)16(26-22(32)1
    5-8-6-11-18(28)20(15)30)9
    -3-4-13-25-21(31)14-7-5-1
    0-17(27)19(14)29/h1,5-8,1
    0-11,16,27-30H,3-4,9,12-1
    3H2,(H,24,33)(H,25,31)(H,
    26,32)/t16-/m0/s1;
    PCGZMSMZUKWVQZ-INIZCTEOSA-N    		 C#CCNC(=O)C(CCCCNC(=O)c1cccc(c1O)O)NC(=O
    )c2cccc(c2O)O; Oc1cccc(C(=O)NCCCC[C@H](N
    C(=O)c2cccc(O)c2O)C(=O)NCC#C)c1O; C#CCNC
    (=O)[C@H](CCCCNC(=O)c1cccc(c1O)O)NC(=O)c
    2cccc(c2O)O; Oc1cccc(C(=O)NCCCC[CH](NC(=
    O)c2cccc(O)c2O)C(=O)NCC#C)c1O    		 ~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-6-(prop-2-ynylamino)hexyl]-2,3-bis(oxidanyl)benzamide
    34009
    Q63    		 1 C9 H12 F N O4 InChI=1S/C9H12FNO4/c1-3-1
    4-9(13)7(10)8(12)6-4-5(2)
    15-11-6/h4,7-8,12H,3H2,1-
    2H3;
    IXCNLWFKOZONMP-UHFFFAOYSA-N    		 CCOC(=O)C(C(c1cc(on1)C)O)F; CCOC(=O)[C@H
    ]([C@@H](c1cc(on1)C)O)F; CCOC(=O)[C@@H](
    F)[C@H](O)c1cc(C)on1; CCOC(=O)[CH](F)[CH
    ](O)c1cc(C)on1; Cc1cc(no1)C(O)C(F)C(=O)O
    CC    		 ethyl (2R,3S)-2-fluoro-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)propanoate
    34010
    Q64    		 1 C17 H16 N2 O4 S InChI=1S/C17H16N2O4S/c1-1
    2(20)16(11-13-5-3-2-4-6-1
    3)17(21)19-14-7-9-15(10-8
    -14)24(18,22)23/h2-11H,1H
    3,(H,19,21)(H2,18,22,23)/
    b16-11-;
    NDDZSPLPKNIELX-WJDWOHSUSA-N    		 CC(=O)/C(=C/c1ccccc1)/C(=O)Nc2ccc(cc2)S(
    =O)(=O)N; CC(=O)C(=Cc1ccccc1)C(=O)Nc2ccc
    (cc2)S(=O)(=O)N; CC(=O)C(=Cc1ccccc1)C(=O
    )Nc2ccc(cc2)[S](N)(=O)=O; c1ccc(cc1)[C@H
    ]=C(C(=O)Nc2ccc(cc2)S(N)(=O)=O)C(C)=O; C
    C(=O)\C(=C\c1ccccc1)C(=O)Nc2ccc(cc2)[S](
    N)(=O)=O    		 (2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide
    34011
    Q65    		 2 C26 H37 B F2 N5 O4 InChI=1S/C26H37BF2N5O4/c1
    -13-9-15(3)33-20(13)18(21
    -14(2)10-16(4)34(21)27(33
    ,28)29)8-6-5-7-17-11-32(3
    1-30-17)12-19-22(35)23(36
    )24(37)26-25(19)38-26/h9,
    11,16,18-19,22-26,35-37H,
    5-8,10,12H2,1-4H3/t16-,18
    +,19-,22-,23+,24-,25-,26+
    /m1/s1;
    AJWVMTKRGUGWOR-QHKJSSTCSA-N    		 C[CH]1CC(=C2[CH](CCCCc3cn(C[CH]4[CH](O)[
    CH](O)[CH](O)[CH]5O[CH]45)nn3)c6n(c(C)cc
    6C)[B](F)(F)N12)C; C[C@@H]1CC(=C2[C@@H](
    CCCCc3cn(C[C@@H]4[C@@H](O)[C@H](O)[C@@H]
    (O)[C@@H]5O[C@H]45)nn3)c6n(c(C)cc6C)[B](
    F)(F)N12)C; B1(n2c(cc(c2C(C3=C(CC(N31)C)
    C)CCCCc4cn(nn4)CC5C(C(C(C6C5O6)O)O)O)C)C
    )(F)F; B1(n2c(cc(c2C(C3=C(C[C@H](N31)C)C
    )CCCCc4cn(nn4)C[C@@H]5[C@H]([C@@H]([C@H]
    ([C@H]6[C@@H]5O6)O)O)O)C)C)(F)F    		 (1~{S},2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[4-[4-[(12~{R})-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9-trien-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
    34012
    Q67
    CHEMBL2348794
    ZINC000095602824    		 1 C21 H16 Cl2 N4 O2 InChI=1S/C21H16Cl2N4O2/c1
    -12(25-16-4-2-3-15(22)19(
    16)23)20(28)26-14-5-6-18-
    17(11-14)27-21(29-18)13-7
    -9-24-10-8-13/h2-12,25H,1
    H3,(H,26,28)/t12-/m0/s1;
    IMBVKBZWLRXRAW-LBPRGKRZSA-N    		 O=C(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cc
    cc(c4Cl)Cl; C[CH](Nc1cccc(Cl)c1Cl)C(=O)N
    c2ccc3oc(nc3c2)c4ccncc4; C[C@H](Nc1cccc(
    Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4; C
    C(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4ccc
    c(c4Cl)Cl; C[C@@H](C(=O)Nc1ccc2c(c1)nc(o
    2)c3ccncc3)Nc4cccc(c4Cl)Cl    		 N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
    34013
    Q68    		 1 C18 H33 N5 O4 InChI=1S/C18H33N5O4/c1-3-
    4-5-6-7-19-15-8-16(25)18(
    27)17(26)14(15)11-23-10-1
    3(21-22-23)9-20-12(2)24/h
    10,14-19,25-27H,3-9,11H2,
    1-2H3,(H,20,24)/t14-,15-,
    16-,17+,18+/m0/s1;
    PGXKEXXUFBMCHO-NNPSNHGLSA-N    		 CCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C
    n2cc(CNC(C)=O)nn2; CCCCCCN[C@H]1C[C@H](O
    )[C@@H](O)[C@H](O)[C@H]1Cn2cc(CNC(C)=O)n
    n2; CCCCCCNC1CC(C(C(C1Cn2cc(nn2)CNC(=O)C
    )O)O)O; CCCCCCN[C@H]1C[C@@H]([C@H]([C@@H
    ]([C@H]1Cn2cc(nn2)CNC(=O)C)O)O)O    		 ~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-6-(hexylamino)-2,3,4-tris(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]ethanamide
    34014
    Q69    		 1 C10 H12 Cl N O2 InChI=1S/C10H12ClNO2/c1-7
    (14)12-10(6-13)8-3-2-4-9(
    11)5-8/h2-5,10,13H,6H2,1H
    3,(H,12,14)/t10-/m0/s1;
    IHPBIPNWENCKAM-JTQLQIEISA-N    		 CC(=O)NC(CO)c1cccc(c1)Cl; Clc1cc(ccc1)C(
    NC(C)=O)CO; CC(=O)N[C@@H](CO)c1cccc(c1)C
    l; CC(=O)N[CH](CO)c1cccc(Cl)c1; CC(=O)N[
    C@@H](CO)c1cccc(Cl)c1    		 N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
    34015
    Q6A    		 1 C18 H18 N2 O5 S InChI=1S/C18H18N2O5S/c1-1
    2(21)17(11-13-3-7-15(25-2
    )8-4-13)18(22)20-14-5-9-1
    6(10-6-14)26(19,23)24/h3-
    11H,1-2H3,(H,20,22)(H2,19
    ,23,24)/b17-11-;
    BNJYMFAWZKZPKJ-BOPFTXTBSA-N    		 CC(=O)/C(=C/c1ccc(cc1)OC)/C(=O)Nc2ccc(cc
    2)S(=O)(=O)N; COc1ccc(cc1)/C=C(/C(C)=O)C
    (=O)Nc2ccc(cc2)[S](N)(=O)=O; COc1ccc(cc1
    )C=C(C(C)=O)C(=O)Nc2ccc(cc2)[S](N)(=O)=O
    ; c1cc(ccc1[C@H]=C(C(=O)Nc2ccc(cc2)S(N)(
    =O)=O)C(C)=O)OC; CC(=O)C(=Cc1ccc(cc1)OC)
    C(=O)Nc2ccc(cc2)S(=O)(=O)N    		 (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
    34016
    Q6B    		 2 C44 H70 O9 InChI=1S/C44H70O9/c1-28(1
    3-11-14-29(2)25-39(48)40(
    49)27-37(10)46)21-30(3)18
    -20-44(51)52-41-15-12-16-
    43(50)53-42(19-17-31(4)22
    -34(41)7)35(8)24-32(5)23-
    33(6)38(47)26-36(9)45/h11
    ,13-14,17-18,20-21,23,25,
    33-42,45-49H,12,15-16,19,
    22,24,26-27H2,1-10H3/b14-
    11+,20-18+,28-13+,29-25+,
    30-21+,31-17-,32-23-/t33-
    ,34+,35+,36-,37+,38-,39+,
    40+,41+,42-/m1/s1;
    WKTLNJXZVDLRTJ-RTCFGNHXSA-N    		 CC1CC(=CCC(OC(=O)CCCC1OC(=O)C=CC(=CC(=CC
    =CC(=CC(C(CC(C)O)O)O)C)C)C)C(C)CC(=CC(C)
    C(CC(C)O)O)C)C; C[C@@H](O)C[C@@H](O)[C@H
    ](C)\C=C(C)/C[C@H](C)[C@H]1C\C=C(C)/C[C@
    H](C)[C@H](CCCC(=O)O1)OC(=O)/C=C/C(C)=C/
    C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H
    ](C)O; C[CH](O)C[CH](O)[CH](C)C=C(C)C[CH
    ](C)[CH]1CC=C(C)C[CH](C)[CH](CCCC(=O)O1)
    OC(=O)C=CC(C)=CC(C)=CC=CC(C)=C[CH](O)[CH
    ](O)C[CH](C)O; C[C@H]1C/C(=C\C[C@@H](OC(
    =O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C/C=C/C(
    =C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)
    [C@@H](C)C/C(=C\[C@@H](C)[C@@H](C[C@@H](
    C)O)O)/C)/C    		 [(6~{S},7~{S},9~{Z},12~{R})-12-[(~{Z},2~{S},6~{R},7~{R},9~{R})-4,6-dimethyl-7,9-bis(oxidanyl)dec-4-en-2-yl]-7,9-dimethyl-2-oxidanylidene-1-oxacyclododec-9-en-6-yl] (2~{E},4~{E},6~{E},8~{E},10~{E},12~{S},13~{S},15~{S})-4,6,10-trimethyl-12,13,15-tris(oxidanyl)hexadeca-2,4,6,8,10-pentaenoate
    34017
    Q6C    		 2 C10 H11 Cl F N O3 InChI=1S/C10H11ClFNO3/c1-
    2-16-10(15)8(12)9(14)7-5-
    6(11)3-4-13-7/h3-5,8-9,14
    H,2H2,1H3;
    WYVKMXKNWISSSH-UHFFFAOYSA-N    		 CCOC(=O)[C@@H](F)[C@H](O)c1cc(Cl)ccn1; C
    lc1ccnc(c1)C(O)C(F)C(=O)OCC; CCOC(=O)[CH
    ](F)[CH](O)c1cc(Cl)ccn1; CCOC(=O)C(C(c1c
    c(ccn1)Cl)O)F; CCOC(=O)[C@H]([C@@H](c1cc
    (ccn1)Cl)O)F    		 ethyl (2R,3S)-3-(4-chloropyridin-2-yl)-2-fluoro-3-hydroxypropanoate
    34018
    Q6D    		 1 C15 H14 N2 O4 S2 InChI=1S/C15H14N2O4S2/c1-
    10(18)14(9-12-3-2-8-22-12
    )15(19)17-11-4-6-13(7-5-1
    1)23(16,20)21/h2-9H,1H3,(
    H,17,19)(H2,16,20,21)/b14
    -9-;
    YMJYNNBBJGHAJE-ZROIWOOFSA-N    		 CC(=O)\C(=C\c1sccc1)C(=O)Nc2ccc(cc2)[S](
    N)(=O)=O; CC(=O)C(=Cc1cccs1)C(=O)Nc2ccc(
    cc2)S(=O)(=O)N; CC(=O)/C(=C/c1cccs1)/C(=
    O)Nc2ccc(cc2)S(=O)(=O)N; c1csc(c1)[C@H]=
    C(C(=O)Nc2ccc(cc2)S(N)(=O)=O)C(C)=O; CC(
    =O)C(=Cc1sccc1)C(=O)Nc2ccc(cc2)[S](N)(=O
    )=O    		 (2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide
    34019
    Q6E
    CHEMBL4462530    		 1 C22 H28 Cl N5 O2 InChI=1S/C22H28ClN5O2/c1-
    13(29)26-15-6-4-5-14(7-15
    )21(30)27-20-8-16(18(23)1
    1-24-20)17-10-25-28-12-22
    (2,3)9-19(17)28/h8,10-11,
    14-15H,4-7,9,12H2,1-3H3,(
    H,26,29)(H,24,27,30)/t14-
    ,15+/m0/s1;
    AVIWDYSJSPOOAR-LSDHHAIUSA-N    		 CC(=O)NC1CCCC(C1)C(=O)Nc2cc(c(cn2)Cl)c3c
    nn4c3CC(C4)(C)C; CC(=O)N[C@@H]1CCC[C@@H]
    (C1)C(=O)Nc2cc(c(cn2)Cl)c3cnn4c3CC(C4)(C
    )C; CC(=O)N[CH]1CCC[CH](C1)C(=O)Nc2cc(c(
    Cl)cn2)c3cnn4CC(C)(C)Cc34; CC(=O)N[C@@H]
    1CCC[C@@H](C1)C(=O)Nc2cc(c(Cl)cn2)c3cnn4
    CC(C)(C)Cc34    		 (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide
    34020
    Q6F
    ZINC000001050726    		 20 C15 H14 Cl2 N2 O3 S InChI=1S/C15H14Cl2N2O3S/c
    1-23(21,22)19-13-6-3-10(4
    -7-13)15(20)18-9-11-2-5-1
    2(16)8-14(11)17/h2-8,19H,
    9H2,1H3,(H,18,20);
    RDFIQTZRJRVFHK-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccc(cc1)C(=O)NCc2ccc(Cl)c
    c2Cl; c1(ccc(cc1)NS(C)(=O)=O)C(NCc2c(cc(
    cc2)Cl)Cl)=O; CS(=O)(=O)Nc1ccc(cc1)C(=O)
    NCc2ccc(cc2Cl)Cl    		 N-[(2,4-dichlorophenyl)methyl]-4-[(methylsulfonyl)amino]benzamide
    34021
    Q6G    		 4 C29 H31 N7 O3 InChI=1S/C29H31N7O3/c1-29
    (2,37)18-39-24-9-25(28-21
    (10-30)13-33-36(28)17-24)
    20-5-6-26(31-12-20)34-15-
    22-8-23(16-34)35(22)14-19
    -4-7-27(38-3)32-11-19/h4-
    7,9,11-13,17,22-23,37H,8,
    14-16,18H2,1-3H3/t22-,23+;
    XIIOFHFUYBLOLW-ZRZAMGCNSA-N    		 CC(C)(COc1cc(c2c(cnn2c1)C#N)c3ccc(nc3)N4
    CC5CC(C4)N5Cc6ccc(nc6)OC)O; CC(C)(COc1cc
    (c2c(cnn2c1)C#N)c3ccc(nc3)N4C[C@H]5C[C@@
    H](C4)N5Cc6ccc(nc6)OC)O; CC(COc2cn1ncc(C
    #N)c1c(c2)c3cnc(cc3)N4CC5CC(C4)N5Cc6ccc(
    nc6)OC)(C)O; COc1ccc(CN2[CH]3C[CH]2CN(C3
    )c4ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c5
    6)cn1; COc1ccc(CN2[C@H]3C[C@@H]2CN(C3)c4
    ccc(cn4)c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)c
    n1    		 Selpercatinib;
    6-(2-hydroxy-2-methylpropoxy)-4-(6-{(1R,5S)-6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
    34022
    Q6H    		 2 C18 H17 F N2 O3 Se InChI=1S/C18H17FN2O3Se/c1
    9-13-4-5-16(25)15(11-13)1
    7(22)20-14-3-1-2-12(10-14
    )18(23)21-6-8-24-9-7-21/h
    1-5,10-11,25H,6-9H2,(H,20
    ,22);
    ICAHNFBOARHDEU-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)c2cc(ccc2[SeH])F)C(=O)N
    3CCOCC3; Fc1ccc([SeH])c(c1)C(=O)Nc2cccc(
    c2)C(=O)N3CCOCC3    		 5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide
    34023
    Q6I    		 1 C18 H17 Br N2 O S InChI=1S/C18H17BrN2OS/c19
    -15-8-6-7-14(13-15)17(22)
    21-11-4-5-12-23-18(21)20-
    16-9-2-1-3-10-16/h1-3,6-1
    0,13H,4-5,11-12H2/b20-18-;
    PHGWIHJDMHTLMX-ZZEZOPTASA-N    		 c1ccc(cc1)/N=C\2/N(CCCCS2)C(=O)c3cccc(c3
    )Br; O=C(N1CCCCS\C1=N/c1ccccc1)c1cccc(Br
    )c1; c1ccc(cc1)N=C2N(CCCCS2)C(=O)c3cccc(
    c3)Br; Brc1cccc(c1)C(=O)N2CCCCSC2=Nc3ccc
    cc3    		 (3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone
    34024
    Q6J
    CHEMBL3137999
    ZINC000006067900    		 1 C18 H28 O2 InChI=1S/C18H28O2/c1-18-9
    -8-14-13-5-3-12(19)10-11(
    13)2-4-15(14)16(18)6-7-17
    (18)20/h11,13-17,20H,2-10
    H2,1H3/t11-,13-,14+,15+,1
    6-,17-,18-/m0/s1;
    RHVBIEJVJWNXBU-PNOKGRBDSA-N    		 C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[
    C@H]3[C@@H]1CC[C@@H]2O; C2(=O)CC1CCC3C(C
    1CC2)CCC4(C3CCC4O)C; CC12CCC3C(C1CCC2O)C
    CC4C3CCC(=O)C4; C[C]12CC[CH]3[CH]4CCC(=O
    )C[CH]4CC[CH]3[CH]1CC[CH]2O; C[C@]12CC[C
    @H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@
    @H]3CCC(=O)C4    		 5alpha-dihydronandrolone;
    (5beta,9beta,10alpha,13alpha,14beta,17beta)-17-hydroxyestran-3-one
    34025
    Q6K    		 14 C28 H35 N7 O2 InChI=1S/C28H35N7O2/c1-7-
    27(36)30-22-16-23(26(37-6
    )17-25(22)34(4)15-14-33(2
    )3)32-28-29-13-12-21(31-2
    8)20-18-35(5)24-11-9-8-10
    -19(20)24/h8-13,16-18H,7,
    14-15H2,1-6H3,(H,30,36)(H
    ,29,31,32);
    UHTBXBRYOKJTAN-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34
    )c(OC)cc1N(C)CCN(C)C; CCC(=O)Nc1cc(c(cc1
    N(C)CCN(C)C)OC)Nc2nccc(n2)c3cn(c4c3cccc4
    )C    		 ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
    34026
    Q6L    		 105 C40 H58 O2 InChI=1S/C40H58O2/c1-29(1
    7-13-19-31(3)21-23-37-33(
    5)25-35(41)27-39(37,7)8)1
    5-11-12-16-30(2)18-14-20-
    32(4)22-24-38-34(6)26-36(
    42)28-40(38,9)10/h11-21,2
    3,25,35-37,41-42H,22,24,2
    6-28H2,1-10H3/b12-11+,17-
    13+,18-14+,23-21+,29-15+,
    30-16+,31-19+,32-20+/t35-
    ,36-,37-/m0/s1;
    ULGXMGDBVFOYRY-NBTBXAKCSA-N    		 CC(/CCC1=C(C)C[C@H](O)CC1(C)C)=C\C=C\C(C
    )=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]2C(=C
    [C@H](O)CC2(C)C)C; CC1=C(C(CC(C1)O)(C)C)
    CCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=C
    C(CC2(C)C)O)C)C)C; CC1=C(C(C[C@H](C1)O)(
    C)C)CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C
    (\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C
    )/C; CC(CCC1=C(C)C[CH](O)CC1(C)C)=CC=CC(
    C)=CC=CC=C(C)C=CC=C(C)C=C[CH]2C(=C[CH](O
    )CC2(C)C)C    		 (1~{S})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaenyl]cyclohex-3-en-1-ol
    34027
    Q6M    		 1 C10 H24 N2 O2 InChI=1S/C10H24N2O2/c1-10
    (13,14)6-3-2-4-8-12-9-5-7
    -11/h12-14H,2-9,11H2,1H3;
    VZPARMKCSXRGQB-UHFFFAOYSA-N    		 CC(O)(O)CCCCCNCCCN; CC(CCCCCNCCCN)(O)O;
    C(NCCCCCC(C)(O)O)CCN    		 7-[(3-aminopropyl)amino]heptane-2,2-diol
    34028
    Q6N    		 1 C39 H51 N5 O6 InChI=1S/C39H51N5O6/c1-23
    (2)29-21-26(37(46)43(5)15
    -9-14-42(3)4)12-13-31(29)
    44-32(35-33(49-6)10-8-11-
    34(35)50-7)22-30(41-44)36
    (45)40-39(38(47)48)27-17-
    24-16-25(19-27)20-28(39)1
    8-24/h8,10-13,21-25,27-28
    H,9,14-20H2,1-7H3,(H,40,4
    5)(H,47,48)/t24-,25+,27-,
    28+,39-;
    LWULHXVBLMWCHO-MWKTWYAFSA-N    		 CC(C)c1cc(ccc1n2c(cc(n2)C(=O)NC3(C4CC5CC
    (C4)CC3C5)C(=O)O)c6c(cccc6OC)OC)C(=O)N(C
    )CCCN(C)C; COc1cccc(OC)c1c2cc(nn2c3ccc(c
    c3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6
    CC(C5)CC4C6)C(O)=O    		 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
    34029
    Q6O
    ZINC000000060680    		 2 C10 H12 Cl N O3 InChI=1S/C10H12ClNO3/c1-6
    (13)12-8-5-9(14-2)7(11)4-
    10(8)15-3/h4-5H,1-3H3,(H,
    12,13);
    OQKSIDOPPLSAOL-UHFFFAOYSA-N    		 COc1cc(NC(C)=O)c(OC)cc1Cl; CC(=O)Nc1cc(c
    (cc1OC)Cl)OC; COc1cc(NC(C)=O)c(cc1Cl)OC    		 N-(4-chloro-2,5-dimethoxyphenyl)acetamide
    34030
    Q6P    		 1 C11 H26 N2 O3 InChI=1S/C11H26N2O3/c1-16
    -10-11(14,15)6-3-2-4-8-13
    -9-5-7-12/h13-15H,2-10,12
    H2,1H3;
    ATZSVPANUKMESL-UHFFFAOYSA-N    		 C(CNCCCN)CCCC(COC)(O)O; COCC(CCCCCNCCCN)
    (O)O; COCC(O)(O)CCCCCNCCCN    		 7-[(3-aminopropyl)amino]-1-methoxyheptane-2,2-diol
    34031
    Q6Q    		 3 C32 H31 Cl N4 O5 InChI=1S/C32H31ClN4O5/c1-
    41-27-4-3-5-28(42-2)29(27
    )26-16-24(36-37(26)25-8-9
    -34-23-15-21(33)6-7-22(23
    )25)30(38)35-32(31(39)40)
    19-11-17-10-18(13-19)14-2
    0(32)12-17/h3-9,15-20H,10
    -14H2,1-2H3,(H,35,38)(H,3
    9,40)/t17-,18+,19-,20+,32
    -;
    DYLJVOXRWLXDIG-LWXMPVTCSA-N    		 COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34
    )C(=O)NC5(C6CC7CC(C6)CC5C7)C(O)=O; COc1c
    ccc(c1c2cc(nn2c3ccnc4c3ccc(c4)Cl)C(=O)NC
    5(C6CC7CC(C6)CC5C7)C(=O)O)OC    		 2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
    34032
    Q6R    		 2 C15 H16 Cl N3 O5 S InChI=1S/C15H16ClN3O5S/c1
    6-8-6-25-13(19-10(8)14(21
    )22)11(15(23)24)18-12(20)
    9(17)7-4-2-1-3-5-7/h1-5,9
    ,11,13,19H,6,17H2,(H,18,2
    0)(H,21,22)(H,23,24)/t9-,
    11+,13-/m1/s1;
    BPKRUZRKWSLICC-SUZMYJTESA-N    		 c1ccc(cc1)[C@H](C(=O)N[C@@H]([C@@H]2NC(=
    C(CS2)Cl)C(=O)O)C(=O)O)N; N[C@@H](C(=O)N
    [C@@H]([C@@H]1NC(=C(Cl)CS1)C(O)=O)C(O)=O
    )c2ccccc2; c1ccc(cc1)C(C(=O)NC(C2NC(=C(C
    S2)Cl)C(=O)O)C(=O)O)N; N[CH](C(=O)N[CH](
    [CH]1NC(=C(Cl)CS1)C(O)=O)C(O)=O)c2ccccc2    		 (R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-chloro-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    cefaclor
    34033
    Q6S    		 1 C28 H29 F N4 O3 InChI=1S/C28H29FN4O3/c1-1
    8-9-23(29)5-6-26(18)21-10
    -20(17-33-8-7-32(2)28(33)
    30)11-22(14-21)27(34)31-1
    6-19-12-24(35-3)15-25(13-
    19)36-4/h5-15,30H,16-17H2
    ,1-4H3,(H,31,34)/b30-28+;
    PSABMKXBOJUOBD-SJCQXOIGSA-N    		 Cc1cc(ccc1c2cc(cc(c2)C(=O)NCc3cc(cc(c3)O
    C)OC)CN4C=CN(C4=N)C)F; COc1cc(CNC(=O)c2c
    c(CN3C=CN(C)C3=N)cc(c2)c4ccc(F)cc4C)cc(O
    C)c1; [H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=O)
    NCc3cc(cc(c3)OC)OC)c4ccc(cc4C)F)C; N(Cc1
    cc(cc(c1)OC)OC)C(=O)c3cc(CN2C(/N(C)C=C2)
    =N)cc(c3)c4ccc(cc4C)F    		 N-[(3,5-dimethoxyphenyl)methyl]-4'-fluoro-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}-2'-methyl[1,1'-biphenyl]-3-carboxamide
    34034
    Q6T
    ZINC000000332540    		 5 C8 H6 O4 InChI=1S/C8H6O4/c9-8(10)5
    -2-1-3-6-7(5)12-4-11-6/h1
    -3H,4H2,(H,9,10);
    DBUAYOWCIUQXQW-UHFFFAOYSA-N    		 c1cc(c2c(c1)OCO2)C(=O)O; OC(=O)c1cccc2OC
    Oc12; O=C(O)c1cccc2OCOc12    		 1,3-benzodioxole-4-carboxylic acid
    34035
    Q6U
    ZINC000041635675    		 1 C9 H14 N2 O InChI=1S/C9H14N2O/c1-3-4-
    10-5-7-11(8-6-10)9(2)12/h
    1H,4-8H2,2H3;
    IUAFKLWCODTXIO-UHFFFAOYSA-N    		 C#CCN1CCN(CC1)C(C)=O; CC(=O)N1CCN(CC1)CC
    #C    		 1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one
    34036
    Q6W
    CHEMBL1615181
    ZINC000064744230    		 1 C31 H30 N6 O2 InChI=1S/C31H30N6O2/c38-3
    0(35-19-25-3-1-2-12-33-25
    )9-5-21-4-6-22-7-8-29-28(
    31(39)27(22)15-21)16-23(1
    7-34-29)24-18-36-37(20-24
    )26-10-13-32-14-11-26/h1-
    4,6-8,12,15-18,20,26,32H,
    5,9-11,13-14,19H2,(H,35,3
    8);
    PCKOOTOQVCFRHS-UHFFFAOYSA-N    		 O=C(CCc1ccc2C=Cc3ncc(cc3C(=O)c2c1)c4cnn(
    c4)C5CCNCC5)NCc6ccccn6; O=C(NCc1ncccc1)C
    Cc5cc6C(=O)c4cc(c2cn(nc2)C3CCNCC3)cnc4C=
    Cc6cc5; c1ccnc(c1)CNC(=O)CCc2ccc3c(c2)C(
    =O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6    		 3-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)propanamide
    34037
    Q6X
    CHEMBL308007
    ZINC000013822447    		 2 C10 H10 F N O3 InChI=1S/C10H10FNO3/c1-12
    (6-9(13)14)10(15)7-2-4-8(
    11)5-3-7/h2-5H,6H2,1H3,(H
    ,13,14);
    YSKWGOCVDOEFKF-UHFFFAOYSA-N    		 CN(CC(=O)O)C(=O)c1ccc(cc1)F; CN(CC(O)=O)
    C(=O)c1ccc(F)cc1; O=C(c1ccc(F)cc1)N(C)CC
    (=O)O    		 N-(4-fluorobenzoyl)-N-methylglycine
    34038
    Q6Y
    CHEMBL5187263
    ZINC000584905655    		 6 C26 H33 N7 O2 InChI=1S/C26H33N7O2/c1-17
    -14-31(10-11-33(17)26(35)
    20-6-4-5-7-20)15-22-18(2)
    23(16-32-9-8-27-24(22)32)
    30-25(34)21-12-28-19(3)29
    -13-21/h8-9,12-13,16-17,2
    0H,4-7,10-11,14-15H2,1-3H
    3,(H,30,34)/t17-/m0/s1;
    GMRCLEMCHGYDSY-KRWDZBQOSA-N    		 Cc1c(cn2ccnc2c1CN3CCN(C(C3)C)C(=O)C4CCCC
    4)NC(=O)c5cnc(nc5)C; Cc1c(cn2ccnc2c1CN3C
    CN([C@H](C3)C)C(=O)C4CCCC4)NC(=O)c5cnc(n
    c5)C; C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c
    (NC(=O)c4cnc(C)nc4)cn5ccnc35; C[C@H]1CN(
    CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)
    nc4)cn5ccnc35    		 ~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide
    34039
    Q6Z    		 0 C7 H14 O2 InChI=1S/C7H14O2/c1-5-3-2
    -4-6(8)7(5)9/h5-9H,2-4H2,
    1H3/t5-,6+,7+/m0/s1;
    VFRVYGUCOZPHEQ-RRKCRQDMSA-N    		 C[C@H]1CCC[C@@H](O)[C@@H]1O; OC1C(C)CCCC
    1O; CC1CCCC(C1O)O; C[C@H]1CCC[C@H]([C@@H
    ]1O)O; C[CH]1CCC[CH](O)[CH]1O    		 (1R,2R,3S)-3-methylcyclohexane-1,2-diol
    34040
    Q70    		 1 C26 H26 F6 N4 O3 InChI=1S/C26H26F6N4O3/c1-
    36-19-10-6-5-9-18(19)20(1
    5-7-3-2-4-8-15)34-22(24(3
    6)39)35-23(38)17(12-14-26
    (30,31)32)16(21(33)37)11-
    13-25(27,28)29/h2-10,16-1
    7,22H,11-14H2,1H3,(H2,33,
    37)(H,35,38)/t16-,17+,22+
    /m0/s1;
    AYOUDDAETNMCBW-GSHUGGBRSA-N    		 CN1c2ccccc2C(=NC(C1=O)NC(=O)C(CCC(F)(F)F
    )C(CCC(F)(F)F)C(=O)N)c3ccccc3; CN1C(=O)[
    CH](NC(=O)[CH](CCC(F)(F)F)[CH](CCC(F)(F)
    F)C(N)=O)N=C(c2ccccc2)c3ccccc13; CN1c2cc
    ccc2C(=N[C@@H](C1=O)NC(=O)[C@H](CCC(F)(F
    )F)[C@H](CCC(F)(F)F)C(=O)N)c3ccccc3; CN1
    C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H]
    (CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c3ccccc1
    3    		 Osugacestat
    34041
    Q71
    CHEMBL4571323
    ZINC000038236008    		 2 C7 H5 F N2 O3 S InChI=1S/C7H5FN2O3S/c8-4-
    1-2-5-6(3-4)14(12,13)10-7
    (11)9-5/h1-3H,(H2,9,10,11
    );
    ITUAGWGFDMMEMY-UHFFFAOYSA-N    		 Fc1ccc2NC(=O)N[S](=O)(=O)c2c1; c1cc2c(cc
    1F)S(=O)(=O)NC(=O)N2; c1(F)cc2c(cc1)NC(N
    S2(=O)=O)=O    		 7-fluoro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
    34042
    Q72    		 0 C36 H54 N8 O4 S InChI=1/C36H54N8O4S/c1-22
    (2)28-20-29(23(3)4)32(30(
    21-28)24(5)6)49(47,48)41-
    31(19-25-8-7-9-27(18-25)3
    3(37)38)35(46)43-16-14-42
    (15-17-43)34(45)26-10-12-
    44(13-11-26)36(39)40/h7-9
    ,18,20-24,26,31,41H,10-17
    ,19H2,1-6H3,(H3,37,38)(H3
    ,39,40)/t31-/m0/s1/f/h37,
    39H,38,40H2/b37-33+,39-36
    -;
    KSEVHDWJTMMENT-VQAHMYHPDF    		 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)
    N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3
    )C(=O)C4CCN(CC4)C(N)=N; CC(C)c1cc(C(C)C)
    c(c(c1)C(C)C)[S](=O)(=O)N[CH](Cc2cccc(c2
    )C(N)=N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C(
    N)=N; [H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2
    CCN(CC2)C(=O)C3CCN(CC3)/C(=N\[H])/N)NS(=
    O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)/N; O=
    C(N2CCN(C(=O)C1CCN(C(=[N@H])N)CC1)CC2)C(
    NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)Cc
    4cc(C(=[N@H])N)ccc4; [H]N=C(c1cccc(c1)CC
    (C(=O)N2CCN(CC2)C(=O)C3CCN(CC3)C(=N[H])N
    )NS(=O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)N    		 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROPYLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIPERIDINE-1-CARBOXIMIDAMIDE
    34043
    Q73    		 1 C28 H46 N2 O5 InChI=1S/C28H46N2O5/c1-6-
    8-26-21(5)25(32)17-27(35-
    26)24(30)10-7-9-18(2)13-2
    0(4)14-19(3)11-12-23(31)1
    5-22(29)16-28(33)34/h6-12
    ,14,20-27,31-32H,13,15-17
    ,29-30H2,1-5H3,(H,33,34)/
    b8-6+,10-7+,12-11+,18-9+,
    19-14-/t20-,21+,22+,23+,2
    4+,25-,26+,27+/m1/s1;
    ZMTRMZNTBHTQBT-XQYVQVJZSA-N    		 C/C=C/[C@H]1[C@H]([C@@H](C[C@H](O1)[C@H]
    (/C=C/C=C(\C)/C[C@@H](C)/C=C(/C)\C=C\[C@
    @H](C[C@@H](CC(=O)O)N)O)N)O)C; C/C=C/[C@
    @H]1O[C@@H](C[C@@H](O)[C@@H]1C)[C@@H](N)
    \C=C\C=C(C)\C[C@@H](C)\C=C(C)/C=C/[C@H](
    O)C[C@H](N)CC(O)=O; CC=CC1C(C(CC(O1)C(C=
    CC=C(C)CC(C)C=C(C)C=CC(CC(CC(=O)O)N)O)N)
    O)C; CC=C[CH]1O[CH](C[CH](O)[CH]1C)[CH](
    N)C=CC=C(C)C[CH](C)C=C(C)C=C[CH](O)C[CH]
    (N)CC(O)=O    		 (3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoic acid
    34044
    Q74
    CHEMBL1235556
    DB08449
    ZINC000034322977    		 1 C17 H10 F3 N3 O2 S InChI=1S/C17H10F3N3O2S/c1
    8-10-5-11(19)16-15(14(10)
    20)22-12(26-16)4-8-6-23(7
    -13(24)25)17-9(8)2-1-3-21
    -17/h1-3,5-6H,4,7H2,(H,24
    ,25);
    IEVFQDJUDLCOQY-UHFFFAOYSA-N    		 c1cc2c(cn(c2nc1)CC(=O)O)Cc3nc4c(c(cc(c4s
    3)F)F)F; OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)
    c3n2)c4cccnc14; O=C(O)Cn2c1ncccc1c(c2)Cc
    3nc4c(F)c(F)cc(F)c4s3    		 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid
    34045
    Q75
    ZINC000044284709    		 0 C6 H8 N2 O2 S InChI=1S/C6H8N2O2S/c7-5(6
    (9)10)1-4-2-8-3-11-4/h2-3
    ,5H,1,7H2,(H,9,10)/t5-/m0
    /s1;
    XEGDVXZYFYKJJR-YFKPBYRVSA-N    		 N[CH](Cc1scnc1)C(O)=O; c1c(scn1)C[C@@H](
    C(=O)O)N; N[C@@H](Cc1scnc1)C(O)=O; c1c(s
    cn1)CC(C(=O)O)N    		 3-(1,3-Thiazol-5-yl)-L-alanine;
    (2S)-2-azanyl-3-(1,3-thiazol-5-yl)propanoic acid;
    (S)-2-Amino-3-(thiazol-5-yl)propanoic acid
    34046
    Q76    		 1 C7 H9 F3 N4 O InChI=1S/C7H9F3N4O/c1-3(1
    1)6(15)12-5-2-4(13-14-5)7
    (8,9)10/h2-3H,11H2,1H3,(H
    2,12,13,14,15);
    OAGUFEGPGQTLPR-UHFFFAOYSA-N    		 FC(F)(F)c1cc(NC(=O)C(C)N)[NH]n1; CC(C(=O
    )Nc1cc(n[nH]1)C(F)(F)F)N; C[C@H](N)C(=O)
    Nc1[nH]nc(c1)C(F)(F)F; C[CH](N)C(=O)Nc1[
    nH]nc(c1)C(F)(F)F; C[C@@H](C(=O)Nc1cc(n[
    nH]1)C(F)(F)F)N    		 N-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-L-alaninamide
    34047
    Q77
    CHEMBL4587101    		 5 C9 H10 N2 O3 S InChI=1S/C9H10N2O3S/c1-5-
    3-6(2)8-7(4-5)15(13,14)11
    -9(12)10-8/h3-4H,1-2H3,(H
    2,10,11,12);
    OLDBDPLNTRFOOO-UHFFFAOYSA-N    		 Cc1cc(c2c(c1)S(=O)(=O)NC(=O)N2)C; Cc1cc(
    C)c2NC(=O)N[S](=O)(=O)c2c1; Cc1cc2c(c(C)
    c1)NC(NS2(=O)=O)=O    		 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
    34048
    Q78
    ZINC000000334439    		 0 C7 H9 N O2 S InChI=1S/C7H9NO2S/c8-6(7(
    9)10)3-5-1-2-11-4-5/h1-2,
    4,6H,3,8H2,(H,9,10)/t6-/m
    0/s1;
    VOIZSAUUYAGTMS-LURJTMIESA-N    		 N[C@@H](Cc1cscc1)C(O)=O; c1cscc1CC(C(=O)
    O)N; c1cscc1C[C@@H](C(=O)O)N; N[CH](Cc1c
    scc1)C(O)=O    		 L-3-Thienylalanine;
    (2S)-2-azanyl-3-thiophen-3-yl-propanoic acid;
    3-(3-Thienyl)-l-alanine
    34049
    Q7A
    CHEMBL4550437    		 4 C7 H5 Cl N2 O3 S InChI=1S/C7H5ClN2O3S/c8-4
    -2-1-3-5-6(4)9-7(11)10-14
    (5,12)13/h1-3H,(H2,9,10,1
    1);
    LHWAXFMPTHUVQY-UHFFFAOYSA-N    		 O=C2NS(=O)(=O)c1c(c(ccc1)Cl)N2; Clc1cccc
    2c1NC(=O)N[S]2(=O)=O; c1cc2c(c(c1)Cl)NC(
    =O)NS2(=O)=O    		 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
    34050
    Q7B
    CHEMBL3787115
    ZINC000653735517    		 2 C18 H18 O2 InChI=1S/C18H18O2/c1-13-7
    -9-14(10-8-13)11-18(17(19
    )20)12-16(18)15-5-3-2-4-6
    -15/h2-10,16H,11-12H2,1H3
    ,(H,19,20)/t16-,18+/m0/s1;
    AKNVQFLVLPRHIR-FUHWJXTLSA-N    		 Cc1ccc(cc1)CC2(CC2c3ccccc3)C(=O)O; Cc1cc
    c(cc1)C[C@]2(C[C@H]2c3ccccc3)C(=O)O; Cc1
    ccc(C[C]2(C[CH]2c3ccccc3)C(O)=O)cc1; Cc1
    ccc(C[C@]2(C[C@H]2c3ccccc3)C(O)=O)cc1    		 (1~{S},2~{S})-1-[(4-methylphenyl)methyl]-2-phenyl-cyclopropane-1-carboxylic acid
    34051
    Q7C    		 1 C9 H16 N2 O4 S InChI=1S/C9H16N2O4S/c1-7(
    12)11(4-2-9(10)13)8-3-5-1
    6(14,15)6-8/h8H,2-6H2,1H3
    ,(H2,10,13)/t8-/m0/s1;
    UAJGNWGHSFBXPE-QMMMGPOBSA-N    		 CC(=O)N(CCC(N)=O)[CH]1CC[S](=O)(=O)C1; C
    C(=O)N(CCC(N)=O)[C@H]1CC[S](=O)(=O)C1; C
    C(=O)N(CCC(=O)N)C1CCS(=O)(=O)C1; CC(=O)N
    (CCC(=O)N)[C@H]1CCS(=O)(=O)C1; O=S1(=O)C
    CC(C1)N(CCC(N)=O)C(C)=O    		 N~3~-acetyl-N~3~-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-beta-alaninamide
    34052
    Q7E    		 1 C7 H12 N2 O InChI=1S/C7H12N2O/c1-7(10
    )3-6-9-5-2-4-8-9/h2,4-5,7
    ,10H,3,6H2,1H3;
    JKIATZCBNIISLE-UHFFFAOYSA-N    		 C[C@H](CCn1cccn1)O; OC(C)CCn1cccn1; CC(C
    Cn1cccn1)O; C[CH](O)CCn1cccn1; C[C@@H](O
    )CCn1cccn1    		 (2R)-4-(1H-pyrazol-1-yl)butan-2-ol
    34053
    Q7F
    ZINC000012534082    		 2 C17 H20 N6 S InChI=1S/C17H20N6S/c1-12-
    8-9-24-14(12)10-23(2)11-1
    5-20-16(18)22-17(21-15)19
    -13-6-4-3-5-7-13/h3-9H,10
    -11H2,1-2H3,(H3,18,19,20,
    21,22);
    PJORKXLDJATLJK-UHFFFAOYSA-N    		 Cc1ccsc1CN(C)Cc2nc(nc(n2)Nc3ccccc3)N; CN
    (Cc1sccc1C)Cc2nc(N)nc(Nc3ccccc3)n2    		 6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{N}4-phenyl-1,3,5-triazine-2,4-diamine
    34054
    Q7G    		 65 C56 H92 O25 InChI=1S/C56H92O25/c1-24-
    7-13-56(74-21-24)25(2)37-
    32(81-56)16-31-29-6-5-27-
    15-28(8-11-54(27,3)30(29)
    9-12-55(31,37)4)71-14-10-
    26(22-72-50-46(69)42(65)4
    8(35(19-59)77-50)79-52-44
    (67)40(63)38(61)33(17-57)
    75-52)23-73-51-47(70)43(6
    6)49(36(20-60)78-51)80-53
    -45(68)41(64)39(62)34(18-
    58)76-53/h5,24-26,28-53,5
    7-70H,6-23H2,1-4H3/t24-,2
    5+,28+,29-,30+,31+,32+,33
    -,34-,35-,36-,37+,38-,39-
    ,40+,41+,42-,43-,44-,45-,
    46-,47-,48-,49-,50+,51+,5
    2-,53-,54+,55+,56-/m1/s1;
    LKBFXDNKNZXHHW-NXLTVWPKSA-N    		 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H
    ]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)
    [C@H]3[C@@H]2C)OCC[C@@H](CO[C@H]7O[C@H](
    CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@H]8O)[C@H](O)[C@H]7O)CO[C@H]9O[C@
    H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O
    )[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O; C[C@
    @H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@
    H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C
    @@H](C6)OCCC(CO[C@@H]7[C@@H]([C@H]([C@@H
    ]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H
    ]([C@H](O8)CO)O)O)O)O)O)CO[C@@H]9[C@@H](
    [C@H]([C@@H]([C@H](O9)CO)O[C@@H]2[C@@H](
    [C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C
    )OC1; CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6
    C5(CCC(C6)OCCC(COC7C(C(C(C(O7)CO)OC8C(C(
    C(C(O8)CO)O)O)O)O)O)COC9C(C(C(C(O9)CO)OC
    2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1; C6=1
    C(C5C(CC=1)C4CC3C(C(C2(CCC(CO2)C)O3)C)C4
    (C)CC5)(CCC(C6)OCCC(COC7C(O)C(O)C(C(O7)C
    O)OC8C(C(O)C(C(O8)CO)O)O)COC9OC(C(C(C9O)
    O)OC%10C(C(C(O)C(CO)O%10)O)O)CO)C; C[CH]
    1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](
    CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OCC[C
    H](CO[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[
    CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O)CO[CH]
    9O[CH](CO)[CH](O[CH]%10O[CH](CO)[CH](O)[
    CH](O)[CH]%10O)[CH](O)[CH]9O    		 2-{[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]methyl}-4-{[(3beta,9beta,14beta,17beta,25R)-spirost-5-en-3-yl]oxy}butyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
    34055
    Q7H    		 1 C25 H30 N6 O4 InChI=1S/C25H30N6O4/c1-30
    -8-3-9-31(2)22(32)15-34-2
    1-12-18(4-5-20(21)35-19-6
    -10-33-11-7-19)29-25-23-1
    7(14-30)13-26-24(23)27-16
    -28-25/h4-6,10,12-13,16,1
    9H,3,7-9,11,14-15H2,1-2H3
    ,(H2,26,27,28,29)/t19-/m1
    /s1;
    HPBBITAJZLZSRK-LJQANCHMSA-N    		 CN1CCCN(C(=O)COc2cc(ccc2OC3CCOC=C3)Nc4c5
    c(c[nH]c5ncn4)C1)C; CN1CCCN(C)C(=O)COc2c
    c(Nc3ncnc4[nH]cc(C1)c34)ccc2O[CH]5CCOC=C
    5; CN1CCCN(C(=O)COc2cc(ccc2O[C@H]3CCOC=C
    3)Nc4c5c(c[nH]c5ncn4)C1)C; CN1CCCN(C)C(=
    O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2O[C@H
    ]5CCOC=C5    		 11,15-Dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
    34056
    Q7J    		 4 C12 H18 N4 O6 InChI=1S/C12H18N4O6/c1-6(
    18)4-13-9-10(15-12(22)16-
    11(9)21)14-5-8(20)7(19)2-
    3-17/h4,7-8,17,19-20H,2-3
    ,5H2,1H3,(H3,14,15,16,21,
    22)/b13-4+/t7-,8+/m1/s1;
    LFFDRPXUQKVYPE-ZGBHKRMMSA-N    		 C=1(NC(=O)NC(C=1N=[C@H]C(C)=O)=O)NCC(O)C
    (CCO)O; CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C(
    CCO)O)O; CC(=O)C=NC1=C(NC[CH](O)[CH](O)C
    CO)NC(=O)NC1=O; CC(=O)/C=N/C1=C(NC(=O)NC
    1=O)NC[C@@H]([C@@H](CCO)O)O; CC(=O)C=NC1
    =C(NC[C@H](O)[C@H](O)CCO)NC(=O)NC1=O    		 1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
    34057
    Q7K    		 1 C25 H32 N6 O4 InChI=1S/C25H32N6O4/c1-30
    -8-3-9-31(2)22(32)15-34-2
    1-12-18(4-5-20(21)35-19-6
    -10-33-11-7-19)29-25-23-1
    7(14-30)13-26-24(23)27-16
    -28-25/h4-5,12-13,16,19H,
    3,6-11,14-15H2,1-2H3,(H2,
    26,27,28,29);
    QMBXNOSHZHHYKG-UHFFFAOYSA-N    		 CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)
    c34)ccc2OC5CCOCC5; CN1CCCN(C(=O)COc2cc(c
    cc2OC3CCOCC3)Nc4c5c(c[nH]c5ncn4)C1)C    		 11,15-dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
    34058
    Q7L
    ZINC000001390251    		 10 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c1-2-9
    -10(14-6-13-9)5-7(1)8-3-4
    -11-12-8/h1-5H,6H2,(H,11,
    12);
    LOPAFWMOCZGHFX-UHFFFAOYSA-N    		 c1cc(cc2OCOc12)c1cc[NH]n1; c1cc2c(cc1c3c
    c[nH]n3)OCO2; C1Oc2ccc(cc2O1)c3cc[nH]n3    		 (3P)-3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazole
    34059
    Q7M
    CHEMBL3321822
    ZINC000098209331    		 1 C25 H18 F3 N7 O2 InChI=1S/C25H18F3N7O2/c26
    -25(27,28)13-4-3-5-15(12-
    13)32-24(37)31-14-8-10-16
    (11-9-14)35-21(29)19(22(3
    0)36)20-23(35)34-18-7-2-1
    -6-17(18)33-20/h1-12H,29H
    2,(H2,30,36)(H2,31,32,37);
    RQXYLZHJULSWPX-UHFFFAOYSA-N    		 FC(F)(F)c1cc(ccc1)NC(=O)Nc2ccc(cc2)n4c(c
    (c3nc5ccccc5nc34)C(=O)N)N; NC(=O)c1c(N)n
    (c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4n
    c5ccccc5nc14; c1ccc2c(c1)nc3c(c(n(c3n2)c
    4ccc(cc4)NC(=O)Nc5cccc(c5)C(F)(F)F)N)C(=
    O)N    		 2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
    34060
    Q7N    		 4 C15 H15 N O2 Se InChI=1S/C15H15NO2Se/c1-1
    8-12-6-4-5-11(9-12)10-16-
    15(17)13-7-2-3-8-14(13)19
    /h2-9,19H,10H2,1H3,(H,16,
    17);
    UAPICSBUEQCMKS-UHFFFAOYSA-N    		 COc1cccc(c1)CNC(=O)c2ccccc2[SeH]; COc1cc
    cc(CNC(=O)c2ccccc2[SeH])c1    		 ~{N}-[(3-methoxyphenyl)methyl]-2-selanyl-benzamide
    34061
    Q7O    		 0 C12 H19 N3 O5 S InChI=1S/C12H19N3O5S/c1-6
    (16)9(11(17)18)7-4-8(10(1
    5-7)12(19)20)21-3-2-14-5-
    13/h5-9,16H,2-4H2,1H3,(H2
    ,13,14)(H,17,18)(H,19,20)
    /t6-,7-,8-,9-/m1/s1;
    GGEWNUMDSNUHAH-FNCVBFRFSA-N    		 C[C@@H](O)[C@H]([C@H]1C[C@@H](SCCNC=N)C(
    =N1)C(O)=O)C(O)=O; CC(C(C1CC(C(=N1)C(=O)
    O)SCCNC=N)C(=O)O)O; [H]/N=C/NCCS[C@@H]1C
    [C@@H](N=C1C(=O)O)[C@@H]([C@@H](C)O)C(=O
    )O; C[CH](O)[CH]([CH]1C[CH](SCCNC=N)C(=N
    1)C(O)=O)C(O)=O    		 (2R,4R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    Hydrolyzed Imipenem
    34062
    Q7P    		 2 C11 H16 N4 O4 InChI=1S/C11H16N4O4/c1-7(
    17)6-13-8-9(12-4-2-3-5-16
    )14-11(19)15-10(8)18/h6,1
    6H,2-5H2,1H3,(H3,12,14,15
    ,18,19)/b13-6+;
    OCPAQIZKGXRILZ-AWNIVKPZSA-N    		 CC(=O)C=NC1=C(NCCCCO)NC(=O)NC1=O; CC(=O)
    C=NC1=C(NC(=O)NC1=O)NCCCCO; CC(=O)/C=N/C
    1=C(NC(=O)NC1=O)NCCCCO; C1(NC(=O)C(/N=C/
    C(C)=O)=C(NCCCCO)N1)=O    		 6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
    34063
    Q7Q    		 2 C22 H28 N6 O4 InChI=1S/C22H28N6O4/c1-28
    -7-3-6-23-11-15-12-24-21-
    20(15)22(26-14-25-21)27-1
    6-4-5-17(31-9-8-30-2)18(1
    0-16)32-13-19(28)29/h4-5,
    10,12,14,23H,3,6-9,11,13H
    2,1-2H3,(H2,24,25,26,27);
    MPVLMOBPNHBSRH-UHFFFAOYSA-N    		 CN1CCCNCc2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)OC
    C1=O)OCCOC; COCCOc1ccc2Nc3ncnc4[nH]cc(CN
    CCCN(C)C(=O)COc1c2)c34    		 6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
    34064
    Q7R
    CHEMBL1388833
    ZINC000019823301    		 1 C19 H22 N2 O InChI=1S/C19H22N2O/c1-16(
    22)20-12-14-21(15-13-20)1
    9(17-8-4-2-5-9-17)18-10-6
    -3-7-11-18/h2-11,19H,12-1
    5H2,1H3;
    XFKXNYYYOGBBGS-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3; CC(
    =O)N1CCN(CC1)C(c1ccccc1)c1ccccc1    		 1-[4-(diphenylmethyl)piperazin-1-yl]ethan-1-one
    34065
    Q7S    		 2 C10 H14 N4 O4 InChI=1S/C10H14N4O4/c1-6(
    16)5-12-7-8(11-3-2-4-15)1
    3-10(18)14-9(7)17/h5,15H,
    2-4H2,1H3,(H3,11,13,14,17
    ,18)/b12-5+;
    RCQDRIITDZKOID-LFYBBSHMSA-N    		 CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCO; CC(=O)/
    C=N/C1=C(NC(=O)NC1=O)NCCCO; CC(=O)C=NC1=
    C(NCCCO)NC(=O)NC1=O; C(=O)([C@H]=NC=1C(=
    O)NC(NC=1NCCCO)=O)C    		 6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione
    34066
    Q7T    		 2 C14 H13 N O Se InChI=1S/C14H13NOSe/c16-1
    4(12-8-4-5-9-13(12)17)15-
    10-11-6-2-1-3-7-11/h1-9,1
    7H,10H2,(H,15,16);
    RSKAHKHYVHVHKD-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2ccccc2[SeH]; [SeH]c1c
    cccc1C(=O)NCc2ccccc2    		 ~{N}-(phenylmethyl)-2-selanyl-benzamide
    34067
    Q7U
    CHEMBL3988806
    ZINC000027923853    		 4 C15 H13 Cl N4 O InChI=1S/C15H13ClN4O/c1-2
    0-13-9-5-4-8-12(13)17-14(
    20)19-15(21)18-11-7-3-2-6
    -10(11)16/h2-9H,1H3,(H2,1
    7,18,19,21);
    NOFMBQDHIIQTMR-UHFFFAOYSA-N    		 Cn1c(NC(=O)Nc2ccccc2Cl)nc3ccccc13; Cn1c2
    ccccc2nc1NC(=O)Nc3ccccc3Cl; Clc1ccccc1NC
    (=O)Nc3nc2ccccc2n3C    		 1-(2-chlorophenyl)-3-(1-methylbenzimidazol-2-yl)urea
    34068
    Q7V    		 1 C8 H22 B N2 O3 InChI=1S/C8H22BN2O3/c10-6
    -4-8-11-7-3-1-2-5-9(12,13
    )14/h11-14H,1-8,10H2/q+1;
    RWZPDLKEHZSJIC-UHFFFAOYSA-N    		 [B+](CCCCCNCCCN)(O)(O)O; NCCCNCCCCC[B+](
    O)(O)O; C([B+](O)(O)O)CCCCNCCCN    		 5-(3-azanylpropylamino)pentyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
    34069
    Q7W    		 2 C14 H12 Cl N O Se InChI=1S/C14H12ClNOSe/c15
    -11-5-3-4-10(8-11)9-16-14
    (17)12-6-1-2-7-13(12)18/h
    1-8,18H,9H2,(H,16,17);
    QFDPOECXODPRIP-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)NCc2cccc(c2)Cl)[SeH]; Cl
    c1cccc(CNC(=O)c2ccccc2[SeH])c1    		 ~{N}-[(3-chlorophenyl)methyl]-2-selanyl-benzamide
    34070
    Q7X    		 5 C11 H12 F N O2 InChI=1S/C11H12FNO2/c1-7-
    6-13(8(2)14)10-5-3-4-9(12
    )11(10)15-7/h3-5,7H,6H2,1
    -2H3;
    QFYVKVSXHXQAQZ-UHFFFAOYSA-N    		 C[CH]1CN(C(C)=O)c2cccc(F)c2O1; CC1CN(c2c
    ccc(c2O1)F)C(=O)C; C[C@H]1CN(C(C)=O)c2cc
    cc(F)c2O1; C[C@H]1CN(c2cccc(c2O1)F)C(=O)
    C; CC(=O)N1CC(C)Oc2c(F)cccc21    		 1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one
    34071
    Q7Y    		 1 C10 H22 N2 O S InChI=1S/C10H22N2OS/c11-6
    -4-8-12-7-3-1-2-5-10(13)9
    -14/h12,14H,1-9,11H2;
    OOZNPNMKAJIVIZ-UHFFFAOYSA-N    		 NCCCNCCCCCC(=O)CS; C(CCC(=O)CS)CCNCCCN;
    C(C(CS)=O)CCCCNCCCN    		 7-[(3-aminopropyl)amino]-1-sulfanylheptan-2-one
    34072
    Q7Z
    CHEMBL2407901
    ZINC000096273715    		 2 C23 H30 N6 O4 InChI=1S/C23H30N6O4/c1-28
    -7-4-8-29(2)20(30)14-33-1
    9-11-17(5-6-18(19)32-10-9
    -31-3)27-23-21-16(13-28)1
    2-24-22(21)25-15-26-23/h5
    -6,11-12,15H,4,7-10,13-14
    H2,1-3H3,(H2,24,25,26,27);
    HGGMHYCPDXPSRF-UHFFFAOYSA-N    		 CN1CCCN(C(=O)COc2cc(ccc2OCCOC)Nc3c4c(c[n
    H]c4ncn3)C1)C; COCCOc1ccc2Nc3ncnc4[nH]cc
    (CN(C)CCCN(C)C(=O)COc1c2)c34    		 6-(2-methoxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
    34073
    Q80
    CHEMBL1186631
    ZINC000040402709    		 1 C22 H21 Cl F3 N3 O2 S InChI=1S/C22H21ClF3N3O2S/
    c23-18-4-1-16(2-5-18)7-8-
    21(14-29-10-9-27-15-29)30
    -12-19(31-21)13-32-20-6-3
    -17(11-28-20)22(24,25)26/
    h1-6,9-11,15,19H,7-8,12-1
    4H2/t19-,21+/m0/s1;
    QJIXKBNNYAEGKH-PZJWPPBQSA-N    		 c1cc(ccc1CC[C@]2(OC[C@H](O2)CSc3ccc(cn3)
    C(F)(F)F)Cn4ccnc4)Cl; FC(F)(F)c1ccc(SC[C
    H]2CO[C](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1
    ; c1cc(ccc1CCC2(OCC(O2)CSc3ccc(cn3)C(F)(
    F)F)Cn4ccnc4)Cl; FC(F)(F)c1ccc(SC[C@@H]2
    CO[C@@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1;
    FC(F)(F)c1ccc(nc1)SCC2OC(OC2)(Cn3cncc3)
    CCc4ccc(Cl)cc4    		 2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
    34074
    Q81    		 2 C12 H18 N4 O6 InChI=1S/C12H18N4O6/c1-6(
    18)3-13-9-10(15-12(22)16-
    11(9)21)14-4-7(19)2-8(20)
    5-17/h3,7-8,17,19-20H,2,4
    -5H2,1H3,(H3,14,15,16,21,
    22)/b13-3+/t7-,8+/m1/s1;
    QEEXVQRGCFOUFZ-NNBYJZMASA-N    		 CC(=O)C=NC1=C(NC[C@H](O)C[C@H](O)CO)NC(=
    O)NC1=O; CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C
    C(CO)O)O; CC(=O)C=NC1=C(NC[CH](O)C[CH](O
    )CO)NC(=O)NC1=O; CC(=O)/C=N/C1=C(NC(=O)N
    C1=O)NC[C@@H](C[C@@H](CO)O)O; N(C1=C(C(=
    O)NC(=O)N1)N=[C@H]C(C)=O)CC(O)CC(O)CO    		 1,3-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
    34075
    Q82
    CHEMBL286777
    ZINC000014943484    		 2 C36 H38 N4 O4 InChI=1S/C36H38N4O4/c37-2
    5-38-36-39(21-28-11-15-30
    (23-41)16-12-28)32(19-26-
    7-3-1-4-8-26)34(43)35(44)
    33(20-27-9-5-2-6-10-27)40
    (36)22-29-13-17-31(24-42)
    18-14-29/h1-18,32-35,41-4
    4H,19-24H2/t32-,33-,34+,3
    5+/m1/s1;
    VLCZFBGXHAKRLP-WDKGQIBQSA-N    		 c1ccc(cc1)CC2C(C(C(N(C(=NC#N)N2Cc3ccc(cc
    3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O; OCc1cc
    c(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C
    @@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)c
    c1; OCc1ccc(CN2[CH](Cc3ccccc3)[CH](O)[CH
    ](O)[CH](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC
    #N)cc1; c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([
    C@H](N(C(=NC#N)N2Cc3ccc(cc3)CO)Cc4ccc(cc
    4)CO)Cc5ccccc5)O)O; N#C\N=C1\N(C(C(O)C(O
    )C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)C
    c5ccc(cc5)CO    		 {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL) -2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE};
    Q8261
    34076
    Q83    		 3 C15 H18 N2 O5 InChI=1S/C15H18N2O5/c18-1
    4(4-2-1-3-5-15(19)20)16-9
    -8-11-6-7-12(17(21)22)10-
    13(11)16/h6-7,10H,1-5,8-9
    H2,(H,19,20);
    YZWRRAZXWGNXFP-UHFFFAOYSA-N    		 OC(=O)CCCCCC(=O)N1CCc2ccc(cc12)[N](=O)=O
    ; c1cc2c(cc1N(=O)=O)N(CC2)C(=O)CCCCCC(=O
    )O    		 7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanylidene-heptanoic acid
    34077
    Q84    		 2 C12 H18 N4 O6 InChI=1S/C12H18N4O6/c1-6(
    18)4-14-9-10(15-12(22)16-
    11(9)21)13-3-2-7(19)8(20)
    5-17/h4,7-8,17,19-20H,2-3
    ,5H2,1H3,(H3,13,15,16,21,
    22)/b14-4+/t7-,8+/m0/s1;
    FZDZNUDZZWQFOO-SSOFNSMFSA-N    		 CC(=O)/C=N/C=1C(=O)NC(NC=1NCCC(C(O)CO)O)
    =O; CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCC[C@@H
    ]([C@@H](CO)O)O; CC(=O)C=NC1=C(NCC[CH](O
    )[CH](O)CO)NC(=O)NC1=O; CC(=O)C=NC1=C(NC
    (=O)NC1=O)NCCC(C(CO)O)O; CC(=O)C=NC1=C(N
    CC[C@H](O)[C@H](O)CO)NC(=O)NC1=O    		 1,2-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol
    34078
    Q85    		 3 C15 H15 N O2 Se InChI=1S/C15H15NO2Se/c1-1
    8-12-8-6-11(7-9-12)10-16-
    15(17)13-4-2-3-5-14(13)19
    /h2-9,19H,10H2,1H3,(H,16,
    17);
    YYKTWDKCQYEMIR-UHFFFAOYSA-N    		 COc1ccc(cc1)CNC(=O)c2ccccc2[SeH]; COc1cc
    c(CNC(=O)c2ccccc2[SeH])cc1    		 ~{N}-[(4-methoxyphenyl)methyl]-2-selanyl-benzamide
    34079
    Q86
    CHEMBL1235557
    ZINC000058649870    		 2 C12 H13 N3 O InChI=1S/C12H13N3O/c16-12
    (8-15-10-13-9-14-15)7-6-1
    1-4-2-1-3-5-11/h1-5,9-10H
    ,6-8H2;
    WVMHBWUDAPTOQF-UHFFFAOYSA-N    		 O=C(CCc1ccccc1)Cn2cncn2; O=C(CCc1ccccc1)
    Cn2ncnc2; c1ccc(cc1)CCC(=O)Cn2cncn2    		 4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one;
    4-Phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
    34080
    Q87
    ZINC000097654293    		 2 C12 H18 N4 O7 InChI=1S/C12H18N4O7/c1-5(
    18)2-13-8-10(15-12(23)16-
    11(8)22)14-3-6(19)9(21)7(
    20)4-17/h2,6-7,9,17,19-21
    H,3-4H2,1H3,(H3,14,15,16,
    22,23)/b13-2+/t6-,7+,9-/m
    0/s1;
    LXKLTDXEFFOBPT-CEKOQDAHSA-N    		 CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O
    )O; CC(=O)C=NC1=C(NC[CH](O)[CH](O)[CH](O
    )CO)NC(=O)NC1=O; CC(=O)/C=N/C1=C(NC(=O)N
    C1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O; CC
    (=O)C=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO
    )NC(=O)NC1=O; C=1(NCC(C(C(CO)O)O)O)NC(NC
    (=O)C=1N=[C@H]C(C)=O)=O    		 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
    34081
    Q88
    CHEMBL565451
    ZINC000004367295    		 4 C5 H6 N6 InChI=1S/C5H6N6/c6-3-2-4(
    9-1-8-3)11-5(7)10-2/h1H,(
    H5,6,7,8,9,10,11);
    PFUVOLUPRFCPMN-UHFFFAOYSA-N    		 Nc1[nH]c2ncnc(N)c2n1; c1nc(c2c(n1)[nH]c(
    n2)N)N; n1c(c2nc(N)nc2nc1)N    		 9H-purine-6,8-diamine;
    8-aminoadenine
    34082
    Q8A
    CHEMBL99932
    ZINC000000105176    		 2 C9 H8 N2 InChI=1S/C9H8N2/c10-8-5-1
    -3-7-4-2-6-11-9(7)8/h1-6H
    ,10H2;
    WREVVZMUNPAPOV-UHFFFAOYSA-N    		 c1cc2cccnc2c(c1)N; Nc1cccc2cccnc12; n1cc
    cc2cccc(N)c12    		 quinolin-8-amine
    34083
    Q8B    		 2 C27 H35 N7 O4 InChI=1S/C27H35N7O4/c1-33
    -10-5-11-34(2)24(36)16-38
    -22-12-20(32-27-25-18(14-
    33)13-28-26(25)29-17-30-2
    7)8-9-21(22)37-15-23(35)3
    1-19-6-3-4-7-19/h8-9,12-1
    3,17,19H,3-7,10-11,14-16H
    2,1-2H3,(H,31,35)(H2,28,2
    9,30,32);
    MUBFRUUNEUDLMA-UHFFFAOYSA-N    		 CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)
    c34)ccc2OCC(=O)NC5CCCC5; CN1CCCN(C(=O)CO
    c2cc(ccc2OCC(=O)NC3CCCC3)Nc4c5c(c[nH]c5n
    cn4)C1)C    		 N-cyclopentyl-2-[(11,15-dimethyl-10-oxo-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-6-yl)oxy]acetamide
    34084
    Q8C
    CHEMBL388757
    ZINC000001318428    		 3 C17 H19 N5 O4 InChI=1S/C17H19N5O4/c23-7
    -11-13(24)14(25)17(26-11)
    22-9-21-12-15(19-8-20-16(
    12)22)18-6-10-4-2-1-3-5-1
    0/h1-5,8-9,11,13-14,17,23
    -25H,6-7H2,(H,18,19,20)/t
    11-,13-,14-,17-/m1/s1;
    MRPKNNSABYPGBF-LSCFUAHRSA-N    		 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4c
    cccc4)ncnc23; OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O)n2cnc3c(NCc4ccccc4)ncnc23; c1ccc(c
    c1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H
    ]([C@H](O4)CO)O)O; OCC1OC(n2cnc3c(NCc4cc
    ccc4)ncnc32)C(O)C1O; c1ccc(cc1)CNc2c3c(n
    cn2)n(cn3)C4C(C(C(O4)CO)O)O    		 N-benzyladenosine
    34085
    Q8D
    CHEMBL383099
    ZINC000002487601    		 2 C13 H15 N3 O2 InChI=1S/C13H15N3O2/c17-1
    3(18)9-6-7-12-11(8-9)14-1
    5-16(12)10-4-2-1-3-5-10/h
    6-8,10H,1-5H2,(H,17,18);
    GLIAIPXYMCWRTG-UHFFFAOYSA-N    		 OC(=O)c1ccc2n(nnc2c1)C3CCCCC3; c1cc2c(cc
    1C(=O)O)nnn2C3CCCCC3; c12cc(C(O)=O)ccc1n
    (nn2)C3CCCCC3    		 1-cyclohexyl-1H-benzotriazole-5-carboxylic acid
    34086
    Q8E    		 4 C14 H14 N2 O2 Se InChI=1S/C14H14N2O2Se/c1-
    18-13-7-6-10(8-15-13)9-16
    -14(17)11-4-2-3-5-12(11)1
    9/h2-8,19H,9H2,1H3,(H,16,
    17);
    SGEBTMJCWYBJSF-UHFFFAOYSA-N    		 COc1ccc(cn1)CNC(=O)c2ccccc2[SeH]; COc1cc
    c(CNC(=O)c2ccccc2[SeH])cn1    		 ~{N}-[(6-methoxypyridin-3-yl)methyl]-2-selanyl-benzamide
    34087
    Q8F
    CHEMBL5268912    		 2 C27 H24 Cl F5 N2 O4 InChI=1S/C27H24ClF5N2O4/c
    1-15-9-18(27(31,32)33)4-6
    -24(15)35-26(37)20-11-21(
    23(30)12-22(20)28)25(36)3
    4-13-16-3-5-19(29)10-17(1
    6)14-39-8-7-38-2/h3-6,9-1
    2H,7-8,13-14H2,1-2H3,(H,3
    4,36)(H,35,37);
    PVTRYMNBUCBYEB-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3
    ccc(cc3COCCOC)F)C(F)(F)F; COCCOCc1cc(F)c
    cc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3C)C(F)(F)F
    )c(Cl)cc2F    		 4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
    34088
    Q8G
    CHEMBL177122
    ZINC000004638824    		 2 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c17-1
    4(18)10-6-7-13-12(8-10)15
    -9-16(13)11-4-2-1-3-5-11/
    h6-9,11H,1-5H2,(H,17,18);
    VDTQDVBTYFQIPB-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)O)ncn2C3CCCCC3; OC(=O)c1c
    cc2n(cnc2c1)C3CCCCC3; c12ncn(c1ccc(C(O)=
    O)c2)C3CCCCC3    		 1-cyclohexyl-1H-benzimidazole-5-carboxylic acid
    34089
    Q8H    		 4 C13 H12 N2 O Se InChI=1S/C13H12N2OSe/c16-
    13(11-5-1-2-6-12(11)17)15
    -9-10-4-3-7-14-8-10/h1-8,
    17H,9H2,(H,15,16);
    JMKKHOHSFFBFIN-UHFFFAOYSA-N    		 [SeH]c1ccccc1C(=O)NCc2cccnc2; c1ccc(c(c1
    )C(=O)NCc2cccnc2)[SeH]    		 ~{N}-(pyridin-3-ylmethyl)-2-selanyl-benzamide
    34090
    Q8I
    ZINC000082587879    		 1 C10 H11 F N2 InChI=1S/C10H11FN2/c1-12-
    5-7-6-13-10-3-2-8(11)4-9(
    7)10/h2-4,6,12-13H,5H2,1H
    3;
    HENQNXDSAFLWPN-UHFFFAOYSA-N    		 Fc1cc2c(cc1)[NH]cc2CNC; CNCc1c[nH]c2c1cc
    (cc2)F; CNCc1c[nH]c2ccc(F)cc12    		 1-(5-fluoro-1H-indol-3-yl)-N-methylmethanamine
    34091
    Q8J
    CHEMBL4636064    		 3 C24 H30 N6 O2 InChI=1S/C24H30N6O2/c1-2-
    28-9-11-29(12-10-28)24(31
    )27-23-15-18(3-8-26-23)21
    -17-30(19-5-13-32-14-6-19
    )22-16-25-7-4-20(21)22/h3
    -4,7-8,15-17,19H,2,5-6,9-
    14H2,1H3,(H,26,27,31);
    SAZIAQSVBIWIDU-UHFFFAOYSA-N    		 CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(c4c3ccn
    c4)C5CCOCC5; CCN1CCN(CC1)C(=O)Nc2cc(ccn2
    )c3cn(C4CCOCC4)c5cnccc35; C(N1CCN(CC1)C(
    =O)Nc5cc(c3cn(C2CCOCC2)c4cnccc34)ccn5)C    		 4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide
    34092
    Q8K    		 1 C22 H24 N6 O2 InChI=1S/C22H24N6O2/c29-1
    3-12-27-11-10-26(18-4-5-1
    8)9-7-23-22(30)17-3-1-2-1
    6(14-17)19-15-24-28-8-6-2
    0(27)25-21(19)28/h1-3,6,8
    ,10-11,14-15,18,29H,4-5,7
    ,9,12-13H2,(H,23,30)/b11-
    10+;
    KDPZCAWIEDVXCS-ZHACJKMWSA-N    		 OCCN1/C=C/N(CCNC(=O)c2cccc(c2)c3cnn4ccc1
    nc34)C5CC5; c1cc-2cc(c1)C(=O)NCCN(C=CN(c
    3ccn4c(c2cn4)n3)CCO)C5CC5; c1cc-2cc(c1)C
    (=O)NCCN(/C=C/N(c3ccn4c(c2cn4)n3)CCO)C5C
    C5; OCCN1C=CN(CCNC(=O)c2cccc(c2)c3cnn4cc
    c1nc34)C5CC5    		 11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
    34093
    Q8L
    CHEMBL119709
    DB05511
    ZINC000003811810    		 5 C18 H19 I N6 O4 InChI=1S/C18H19IN6O4/c1-2
    0-17(28)14-12(26)13(27)18
    (29-14)25-8-24-11-15(22-7
    -23-16(11)25)21-6-9-3-2-4
    -10(19)5-9/h2-5,7-8,12-14
    ,18,26-27H,6H2,1H3,(H,20,
    28)(H,21,22,23)/t12-,13+,
    14-,18+/m0/s1;
    HUJXGQILHAUCCV-MOROJQBDSA-N    		 CNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3NCc4cccc(
    c4)I)O)O; CNC(=O)[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3c(NCc4cccc(I)c4)ncnc23; CNC(=O)[
    C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc
    3NCc4cccc(c4)I)O)O; CNC(=O)[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)n
    cnc23; Ic1cccc(c1)CNc1ncnc2c1ncn2C1OC(C(
    O)C1O)C(=O)NC    		 Piclidenoson
    34094
    Q8M
    CHEMBL4633372    		 2 C14 H15 Br Cl N3 O3 S InChI=1S/C14H15BrClN3O3S/
    c15-9-5-11(16)14(20)12(6-
    9)23(21,22)18-13-7-19(8-1
    7-13)10-3-1-2-4-10/h5-8,1
    0,18,20H,1-4H2;
    RWBIWQQGKHMDCL-UHFFFAOYSA-N    		 c1c(cc(c(c1S(=O)(=O)Nc2cn(cn2)C3CCCC3)O)
    Cl)Br; Oc1c(Cl)cc(Br)cc1[S](=O)(=O)Nc2cn
    (cn2)C3CCCC3; C1CC(CC1)n3cc(NS(c2cc(cc(c
    2O)Cl)Br)(=O)=O)nc3    		 5-bromo-3-chloro-N-(1-cyclopentyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide
    34095
    Q8N
    CHEMBL1549837
    ZINC000018069104    		 1 C15 H17 N7 S InChI=1S/C15H17N7S/c1-10-
    4-3-5-11(8-10)18-14-20-12
    (19-13(16)21-14)9-23-15-1
    7-6-7-22(15)2/h3-8H,9H2,1
    -2H3,(H3,16,18,19,20,21);
    AJMVTEFCEYDLAV-UHFFFAOYSA-N    		 Cn1ccnc1SCc2nc(N)nc(Nc3cccc(C)c3)n2; Cc1
    cccc(c1)Nc2nc(nc(n2)N)CSc3nccn3C    		 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
    34096
    Q8O    		 1 C15 H14 N4 O InChI=1S/C15H14N4O/c1-10-
    4-5-16-8-14(10)19-15(20)7
    -11-2-3-12-13(6-11)18-9-1
    7-12/h2-6,8-9H,7H2,1H3,(H
    ,17,18)(H,19,20);
    NKCRZXILCCSPCY-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)Cc2ccc3nc[nH]c3c2; Cc1ccn
    cc1NC(=O)Cc2ccc3c(c2)[nH]cn3; Cc1ccncc1N
    C(=O)Cc1ccc2nc[NH]c2c1    		 2-(1H-benzimidazol-6-yl)-N-(4-methylpyridin-3-yl)acetamide
    34097
    Q8P
    CHEMBL4641743    		 2 C16 H18 Br Cl N4 O4 S InChI=1S/C16H18BrClN4O4S/
    c1-19-16(24)15-20-13(8-22
    (15)10-4-2-3-5-10)21-27(2
    5,26)12-7-9(17)6-11(18)14
    (12)23/h6-8,10,21,23H,2-5
    H2,1H3,(H,19,24);
    KXQTXSQWNIVQDX-UHFFFAOYSA-N    		 CNC(=O)c1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc
    (c3O)Cl)Br; CNC(=O)c1nc(N[S](=O)(=O)c2cc
    (Br)cc(Cl)c2O)cn1C3CCCC3; C1CC(CC1)n3cc(
    NS(c2cc(cc(c2O)Cl)Br)(=O)=O)nc3C(NC)=O    		 4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-N-methyl-1H-imidazole-2-carboxamide
    34098
    Q8Q    		 1 C18 H20 N6 O InChI=1S/C18H20N6O/c1-23-
    9-6-19-16-5-8-24-17(22-16
    )15(12-21-24)13-3-2-4-14(
    11-13)18(25)20-7-10-23/h2
    -5,8,11-12H,6-7,9-10H2,1H
    3,(H,19,22)(H,20,25);
    NSFUDDOTXLELNL-UHFFFAOYSA-N    		 CN1CCNc2ccn3c(n2)c(cn3)-c4cccc(c4)C(=O)N
    CC1; CN1CCNC(=O)c2cccc(c2)c3cnn4C=CC(=Nc
    34)NCC1    		 11-methyl-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
    34099
    Q8R
    CHEMBL1257013    		 3 C18 H21 N5 O4 InChI=1S/C18H21N5O4/c24-8
    -12-14(25)15(26)18(27-12)
    23-10-22-13-16(20-9-21-17
    (13)23)19-7-6-11-4-2-1-3-
    5-11/h1-5,9-10,12,14-15,1
    8,24-26H,6-8H2,(H,19,20,2
    1)/t12-,14-,15-,18-/m1/s1;
    LGZYEDZSPHLISU-SCFUHWHPSA-N    		 c1ccc(cc1)CCNc2c3c(ncn2)n(cn3)[C@H]4[C@@
    H]([C@@H]([C@H](O4)CO)O)O; c1ccc(cc1)CCN
    c2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O; OCC1
    OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O; O
    C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCCc4c
    cccc4)ncnc23; OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O)n2cnc3c(NCCc4ccccc4)ncnc23    		 N-(2-phenylethyl)adenosine
    34100
    Q8S
    CHEMBL4637994    		 2 C15 H17 Br Cl N3 O3 S InChI=1S/C15H17BrClN3O3S/
    c1-9-18-14(8-20(9)11-4-2-
    3-5-11)19-24(22,23)13-7-1
    0(16)6-12(17)15(13)21/h6-
    8,11,19,21H,2-5H2,1H3;
    WOKCPJTYIUMFPY-UHFFFAOYSA-N    		 Cc1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C
    3CCCC3; C1CC(CC1)n3cc(NS(c2cc(cc(c2O)Cl)
    Br)(=O)=O)nc3C; Cc1nc(cn1C2CCCC2)NS(=O)(
    =O)c3cc(cc(c3O)Cl)Br    		 5-bromo-3-chloro-N-(1-cyclopentyl-2-methyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide
    34101
    Q8T    		 2 C25 H34 N8 O2 InChI=1S/C25H34N8O2/c1-30
    -9-11-33(12-10-30)20-6-5-
    19-13-21(20)35-16-22(34)3
    2(3)8-4-7-31(2)15-18-14-2
    6-24-23(18)25(29-19)28-17
    -27-24/h5-6,13-14,17H,4,7
    -12,15-16H2,1-3H3,(H2,26,
    27,28,29);
    SOJXCMRVYOLJEH-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3Nc4ncnc5[nH]cc(CN(C)CCC
    N(C)C(=O)COc2c3)c45; CN1CCN(CC1)c2ccc3cc
    2OCC(=O)N(CCCN(Cc4c[nH]c5c4c(ncn5)N3)C)C    		 11,15-dimethyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
    34102
    Q8U
    CHEMBL3809489
    DB12411
    ZINC000051951669    		 2 C30 H34 N8 InChI=1S/C30H34N8/c31-29-
    33-30(32-24-13-10-20-11-1
    4-25(15-12-22(20)18-24)37
    -16-3-4-17-37)36-38(29)27
    -19-23-8-5-7-21-6-1-2-9-2
    6(21)28(23)35-34-27/h1-2,
    6,9-10,13,18-19,25H,3-5,7
    -8,11-12,14-17H2,(H3,31,3
    2,33,36)/t25-/m0/s1;
    KXMZDGSRSGHMMK-VWLOTQADSA-N    		 c1ccc-2c(c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5c
    cc6c(c5)CC[C@H](CC6)N7CCCC7)N; c1ccc-2c(
    c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5ccc6c(c5)C
    CC(CC6)N7CCCC7)N; Nc1nc(Nc2ccc3CC[CH](CC
    c3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5; N
    c1nc(Nc2ccc3CC[C@@H](CCc3c2)N4CCCC4)nn1c
    5cc6CCCc7ccccc7c6nn5    		 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine;
    Bemcentinib
    34103
    Q8V
    ZINC000113353938    		 1 C12 H12 N2 O2 InChI=1S/C12H12N2O2/c1-2-
    16-12(15)10(8-13)11(14)9-
    6-4-3-5-7-9/h3-7H,2,14H2,
    1H3/b11-10-;
    YKRQBWKLHCEKQH-KHPPLWFESA-N    		 CCOC(=O)/C(=C(/c1ccccc1)\N)/C#N; CCOC(=O
    )C(=C(c1ccccc1)N)C#N; CCOC(=O)C(C#N)=C(N
    )c1ccccc1; CCOC(=O)/C(C#N)=C(N)/c1ccccc1
    ; c1cc(\C(=C(\C(OCC)=O)C#N)N)ccc1    		 ethyl (2Z)-3-amino-2-cyano-3-phenylprop-2-enoate;
    phenamacril
    34104
    Q8W    		 1 C22 H26 N6 O2 InChI=1S/C22H26N6O2/c1-2-
    18-16-19(3-1)30-15-12-26(
    8-9-27-10-13-29-14-11-27)
    7-5-23-21-4-6-28-22(25-21
    )20(18)17-24-28/h1-4,6,12
    ,15-17H,5,7-11,13-14H2,(H
    ,23,25)/b15-12+;
    BNIVJTOABGYPDF-NTCAYCPXSA-N    		 C1CN(CCN2CCOCC2)C=COc3cccc(c3)c4cnn5C=CC
    (=Nc45)N1; c1cc-2cc(c1)O/C=C/N(CCNc3ccn4
    c(c2cn4)n3)CCN5CCOCC5; C1CN(CCN2CCOCC2)/
    C=C/Oc3cccc(c3)c4cnn5C=CC(=Nc45)N1; c1cc
    -2cc(c1)OC=CN(CCNc3ccn4c(c2cn4)n3)CCN5CC
    OCC5    		 10-(2-morpholin-4-ylethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
    34105
    Q8X    		 0 C14 H15 N3 O2 S InChI=1S/C14H15N3O2S/c15-
    11(14(18)19)9-20-8-10-4-5
    -13(17-7-10)12-3-1-2-6-16
    -12/h1-7,11H,8-9,15H2,(H,
    18,19)/t11-/m0/s1;
    ANWKVUXJRPIXEU-NSHDSACASA-N    		 N[C@@H](CSCc1ccc(nc1)c2ccccn2)C(O)=O; c1
    ccnc(c1)c2ccc(cn2)CSCC(C(=O)O)N; N[CH](C
    SCc1ccc(nc1)c2ccccn2)C(O)=O; c1ccnc(c1)c
    2ccc(cn2)CSC[C@@H](C(=O)O)N    		 (2~{R})-2-azanyl-3-[(6-pyridin-2-ylpyridin-3-yl)methylsulfanyl]propanal
    34106
    Q8Y
    CHEMBL2113484    		 6 C19 H23 N5 O4 InChI=1S/C19H23N5O4/c25-9
    -13-15(26)16(27)19(28-13)
    24-11-23-14-17(21-10-22-1
    8(14)24)20-8-4-7-12-5-2-1
    -3-6-12/h1-3,5-6,10-11,13
    ,15-16,19,25-27H,4,7-9H2,
    (H,20,21,22)/t13-,15-,16-
    ,19-/m1/s1;
    UBRRRMDHTZACMR-NVQRDWNXSA-N    		 OCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C
    1O; c1ccc(cc1)CCCNc2c3c(ncn2)n(cn3)C4C(C
    (C(O4)CO)O)O; c1ccc(cc1)CCCNc2c3c(ncn2)n
    (cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
    ; OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3
    c(NCCCc4ccccc4)ncnc23; OC[CH]1O[CH]([CH]
    (O)[CH]1O)n2cnc3c(NCCCc4ccccc4)ncnc23    		 N-(3-phenylpropyl)adenosine
    34107
    Q8Z
    ZINC000001678448    		 1 C8 H11 N O3 S InChI=1S/C8H11NO3S/c1-9(1
    2-2)13(10,11)8-6-4-3-5-7-
    8/h3-7H,1-2H3;
    MMJGXDYNUZWDSC-UHFFFAOYSA-N    		 CN(OC)S(=O)(=O)c1ccccc1; CON(C)[S](=O)(=
    O)c1ccccc1    		 ~{N}-methoxy-~{N}-methyl-benzenesulfonamide
    34108
    Q90    		 1 C27 H20 Cl N O7 S InChI=1S/C27H20ClNO7S/c28
    -20-9-13-22(25(15-20)36-1
    6-26(30)31)19-8-12-23(27(
    32)33)24(14-19)29-37(34,3
    5)21-10-6-18(7-11-21)17-4
    -2-1-3-5-17/h1-15,29H,16H
    2,(H,30,31)(H,32,33);
    YDWRNRQOOLQJFB-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2)S(=O)(=O)Nc3cc(ccc3C
    (=O)O)c4ccc(cc4OCC(=O)O)Cl; Clc1cc(OCC(=
    O)O)c(cc1)c1cc(NS(=O)(=O)c2ccc(cc2)c2ccc
    cc2)c(cc1)C(=O)O; OC(=O)COc1cc(Cl)ccc1c2
    ccc(C(O)=O)c(N[S](=O)(=O)c3ccc(cc3)c4ccc
    cc4)c2    		 4-[4-chloranyl-2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
    34109
    Q92
    CHEMBL4166544    		 4 C16 H11 N O2 InChI=1S/C16H11NO2/c18-16
    (19)14-4-1-3-11(10-14)12-
    6-7-15-13(9-12)5-2-8-17-1
    5/h1-10H,(H,18,19);
    NVUDTXCAUAPCDL-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)c2ccc3c(c2)cccn3; OC(=
    O)c1cccc(c1)c2ccc3ncccc3c2    		 3-quinolin-6-ylbenzoic acid
    34110
    Q93
    ZINC000013320877    		 2 C19 H23 F N2 O3 InChI=1S/C19H23FN2O3/c20-
    14-3-5-15(6-4-14)21-7-9-2
    2(10-8-21)18(23)16-12-1-2
    -13(11-12)17(16)19(24)25/
    h3-6,12-13,16-17H,1-2,7-1
    1H2,(H,24,25)/t12-,13+,16
    -,17+/m0/s1;
    IGLAQRKZPMAAST-UWWPHRKUSA-N    		 c1cc(ccc1N2CCN(CC2)C(=O)C3C4CCC(C4)C3C(=
    O)O)F; O=C(C1C(C(=O)O)C2CCC1C2)N1CCN(CC1
    )c1ccc(F)cc1; OC(=O)[CH]1[CH]2CC[CH](C2)
    [CH]1C(=O)N3CCN(CC3)c4ccc(F)cc4; OC(=O)[
    C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N3C
    CN(CC3)c4ccc(F)cc4; c1cc(ccc1N2CCN(CC2)C
    (=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C(=O)O)
    F    		 (1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
    34111
    Q94
    CHEMBL3769558
    ZINC000653715028    		 4 C12 H16 N8 O2 S2 InChI=1S/C12H16N8O2S2/c1-
    6(21)13-9-16-17-11(23-9)1
    5-8-3-4-20(5-8)12-19-18-1
    0(24-12)14-7(2)22/h8H,3-5
    H2,1-2H3,(H,15,17)(H,13,1
    6,21)(H,14,18,22)/t8-/m1/
    s1;
    YVDVVIJXVARLFM-MRVPVSSYSA-N    		 CC(=O)Nc1sc(N[CH]2CCN(C2)c3sc(NC(C)=O)nn
    3)nn1; CC(=O)Nc1nnc(s1)NC2CCN(C2)c3nnc(s
    3)NC(=O)C; CC(=O)Nc1nnc(s1)N[C@@H]2CCN(C
    2)c3nnc(s3)NC(=O)C; c3(N1CCC(C1)Nc2nnc(N
    C(C)=O)s2)sc(nn3)NC(C)=O; CC(=O)Nc1sc(N[
    C@@H]2CCN(C2)c3sc(NC(C)=O)nn3)nn1    		 N-{5-[(3R)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
    34112
    Q95    		 3 C14 H15 N S InChI=1S/C14H15NS/c1-11-6
    -2-4-8-13(11)16-14-9-5-3-
    7-12(14)10-15/h2-9H,10,15
    H2,1H3;
    CGBSXMIZWLICSP-UHFFFAOYSA-N    		 Cc1ccccc1Sc2ccccc2CN [2-(2-methylphenyl)sulfanylphenyl]methanamine
    34113
    Q96
    CHEMBL4925930
    ZINC000004825077    		 2 C8 H13 N3 O2 S InChI=1S/C8H13N3O2S/c1-10
    -8-4-3-6(5-7(8)9)14(12,13
    )11-2/h3-5,10-11H,9H2,1-2
    H3;
    BSCVJYVFYUNMQC-UHFFFAOYSA-N    		 CNc1ccc(cc1N)[S](=O)(=O)NC; CNc1ccc(cc1N
    )S(=O)(=O)NC    		 3-azanyl-~{N}-methyl-4-(methylamino)benzenesulfonamide
    34114
    Q97
    CHEMBL1091658
    ZINC000049109511    		 2 C24 H24 O3 InChI=1S/C24H24O3/c1-3-23
    (17-5-11-20(25)12-6-17)24
    (18-7-13-21(26)14-8-18)19
    -9-15-22(16-10-19)27-4-2/
    h5-16,25-26H,3-4H2,1-2H3/
    b24-23-;
    ARCUKWDDBMOVTN-VHXPQNKSSA-N    		 CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCC)/c3c
    cc(cc3)O; O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(
    \c3ccc(O)cc3)CC)CC; CCOc1ccc(cc1)C(=C(/C
    C)c2ccc(O)cc2)/c3ccc(O)cc3; CCOc1ccc(cc1
    )C(=C(CC)c2ccc(O)cc2)c3ccc(O)cc3; CCC(=C
    (c1ccc(cc1)O)c2ccc(cc2)OCC)c3ccc(cc3)O    		 4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol
    34115
    Q98    		 1 C17 H17 N5 O2 InChI=1S/C17H17N5O2/c23-1
    7-13-3-1-2-12(10-13)14-11
    -20-22-7-4-15(21-16(14)22
    )18-5-8-24-9-6-19-17/h1-4
    ,7,10-11H,5-6,8-9H2,(H,18
    ,21)(H,19,23);
    SOQJGMPMKVQEAL-UHFFFAOYSA-N    		 O=C1NCCOCCNc2ccn3ncc(c4cccc1c4)c3n2; c1c
    c-2cc(c1)C(=O)NCCOCCNc3ccn4c(c2cn4)n3    		 11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one
    34116
    Q99    		 2 C21 H18 Cl N3 O5 InChI=1S/C21H18ClN3O5/c22
    -12-7-13(9-14(8-12)30-20-
    11-19(27)25-20)29-6-5-23-
    21(28)16-10-18(26)24-17-4
    -2-1-3-15(16)17/h1-4,7-10
    ,20H,5-6,11H2,(H,23,28)(H
    ,24,26)(H,25,27)/t20-/m0/
    s1;
    SNQHLYWSRJDLGK-FQEVSTJZSA-N    		 c1ccc2c(c1)C(=CC(=O)N2)C(=O)NCCOc3cc(cc(
    c3)Cl)OC4CC(=O)N4; Clc1cc(OCCNC(=O)C2=CC
    (=O)Nc3ccccc23)cc(O[C@H]4CC(=O)N4)c1; c1
    ccc2c(c1)C(=CC(=O)N2)C(=O)NCCOc3cc(cc(c3
    )Cl)O[C@H]4CC(=O)N4; Clc1cc(OCCNC(=O)C2=
    CC(=O)Nc3ccccc23)cc(O[CH]4CC(=O)N4)c1; O
    =C1Nc2ccccc2C(=C1)C(=O)NCCOc1cc(Cl)cc(OC
    2CC(=O)N2)c1    		 N-[2-(3-chloro-5-{[(2S)-4-oxoazetidin-2-yl]oxy}phenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
    34117
    Q9A
    CHEMBL3770033
    ZINC000653715031    		 8 C12 H16 N8 O2 S2 InChI=1S/C12H16N8O2S2/c1-
    6(21)13-9-16-17-11(23-9)1
    5-8-3-4-20(5-8)12-19-18-1
    0(24-12)14-7(2)22/h8H,3-5
    H2,1-2H3,(H,15,17)(H,13,1
    6,21)(H,14,18,22)/t8-/m0/
    s1;
    YVDVVIJXVARLFM-QMMMGPOBSA-N    		 CC(=O)Nc1sc(N[CH]2CCN(C2)c3sc(NC(C)=O)nn
    3)nn1; CC(=O)Nc1sc(N[C@H]2CCN(C2)c3sc(NC
    (C)=O)nn3)nn1; CC(=O)Nc1nnc(s1)N[C@H]2CC
    N(C2)c3nnc(s3)NC(=O)C; C2C(CN(c1nnc(NC(C
    )=O)s1)C2)Nc3nnc(NC(C)=O)s3; CC(=O)Nc1nn
    c(s1)NC2CCN(C2)c3nnc(s3)NC(=O)C    		 N-{5-[(3S)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
    34118
    Q9B    		 1 C18 H19 N5 O InChI=1S/C18H19N5O/c24-18
    -14-6-4-5-13(11-14)15-12-
    21-23-10-7-16(22-17(15)23
    )19-8-2-1-3-9-20-18/h4-7,
    10-12H,1-3,8-9H2,(H,19,22
    )(H,20,24);
    FZYFWWFZJSULHK-UHFFFAOYSA-N    		 O=C1NCCCCCNc2ccn3ncc(c4cccc1c4)c3n2; c1c
    c-2cc(c1)C(=O)NCCCCCNc3ccn4c(c2cn4)n3    		 8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one
    34119
    Q9C
    CHEMBL78630
    ZINC000001532818    		 13 C9 H21 N3 O InChI=1S/C9H21N3O/c1-9(13
    )12-8-3-2-6-11-7-4-5-10/h
    11H,2-8,10H2,1H3,(H,12,13
    );
    FONIWJIDLJEJTL-UHFFFAOYSA-N    		 CC(=O)NCCCCNCCCN; O=C(NCCCCNCCCN)C N-{4-[(3-aminopropyl)amino]butyl}acetamide;
    N8-acetylspermidine
    34120
    Q9D    		 1 C18 H18 N2 O5 InChI=1S/C18H18N2O5/c1-13
    (21)17(11-15-8-5-9-16(10-
    15)20(23)24)19-18(22)25-1
    2-14-6-3-2-4-7-14/h2-10,1
    7H,11-12H2,1H3,(H,19,22)/
    t17-/m0/s1;
    XMNMBBOQTUQLRM-KRWDZBQOSA-N    		 CC(=O)[CH](Cc1cccc(c1)[N+]([O-])=O)NC(=O
    )OCc2ccccc2; c1c(cc(cc1)CC(C(C)=O)NC(=O)
    OCc2ccccc2)[N+](=O)[O-]; CC(=O)C(Cc1cccc
    (c1)[N+](=O)[O-])NC(=O)OCc2ccccc2; CC(=O
    )[C@H](Cc1cccc(c1)[N+](=O)[O-])NC(=O)OCc
    2ccccc2; CC(=O)[C@H](Cc1cccc(c1)[N+]([O-
    ])=O)NC(=O)OCc2ccccc2    		 benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate
    34121
    Q9E
    CHEMBL4757224    		 1 C23 H30 N4 O6 S InChI=1S/C23H30N4O6S/c1-1
    4(28)27-10-6-9-19(27)21(3
    0)24-17-11-33-23(32)16-8-
    5-4-7-15(16)12-34-13-18(2
    5-20(17)29)22(31)26(2)3/h
    4-5,7-8,17-19H,6,9-13H2,1
    -3H3,(H,24,30)(H,25,29)/t
    17-,18-,19+/m1/s1;
    URYMNBQTISFUDY-QRVBRYPASA-N    		 CN(C)C(=O)[CH]1CSCc2ccccc2C(=O)OC[CH](NC
    (=O)[CH]3CCCN3C(C)=O)C(=O)N1; CN(C)C(=O)
    [C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@
    @H]3CCCN3C(C)=O)C(=O)N1; CC(=O)N1CCC[C@H
    ]1C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@@H](
    NC2=O)C(=O)N(C)C; CC(=O)N1CCCC1C(=O)NC2C
    OC(=O)c3ccccc3CSCC(NC2=O)C(=O)N(C)C    		 (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide;
    (5~{S},8~{R})-8-[[(2~{S})-1-ethanoyl-2,3-dihydropyrrol-2-yl]carbonylamino]-~{N},~{N}-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide
    34122
    Q9F    		 1 C25 H18 Cl N O5 S InChI=1S/C25H18ClNO5S/c26
    -20-10-6-18(7-11-20)19-14
    -22(24(25(29)30)23(28)15-
    19)27-33(31,32)21-12-8-17
    (9-13-21)16-4-2-1-3-5-16/
    h1-15,27-28H,(H,29,30);
    KWHDJLGHDADXTA-UHFFFAOYSA-N    		 OC(=O)c1c(O)cc(cc1N[S](=O)(=O)c2ccc(cc2)
    c3ccccc3)c4ccc(Cl)cc4; c1ccc(cc1)c2ccc(c
    c2)S(=O)(=O)Nc3cc(cc(c3C(=O)O)O)c4ccc(cc
    4)Cl    		 4-(4-chlorophenyl)-2-oxidanyl-6-[(4-phenylphenyl)sulfonylamino]benzoic acid
    34123
    Q9G
    CHEMBL1927262
    ZINC000082153657    		 1 C17 H17 F N4 InChI=1S/C17H17FN4/c1-9-6
    -7-10(18)8-13(9)15-12-5-3
    -2-4-11(12)14-16(19)21-22
    -17(14)20-15/h6-8H,2-5H2,
    1H3,(H3,19,20,21,22);
    YPULTKAHHAYKOE-UHFFFAOYSA-N    		 Cc1ccc(cc1c2c3c(c4c(n[nH]c4n2)N)CCCC3)F;
    Cc1ccc(F)cc1c2nc3[nH]nc(N)c3c4CCCCc24    		 5-(5-FLUORO-2-METHYLPHENYL)-6,7,8,9-TETRAHYDRO-3H-PYRAZOLO[3,4-C]ISOQUINOLIN-1-AMINE
    34124
    Q9H    		 1 C25 H31 N11 O8 InChI=1S/C25H31N11O8/c26-
    3-4-28-21-15-22(31-9-30-2
    1)35(10-33-15)24-18(40)17
    (39)12(44-24)7-42-5-1-2-1
    3-34-14-20(27)29-8-32-23(
    14)36(13)25-19(41)16(38)1
    1(6-37)43-25/h8-12,16-19,
    24-25,37-41H,3-7,26H2,(H2
    ,27,29,32)(H,28,30,31)/t1
    1-,12-,16-,17-,18-,19-,24
    -,25-/m1/s1;
    SCMIFBNZCXBOAA-AKONZDDMSA-N    		 NCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc
    4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O
    )[C@H]6O)[C@@H](O)[C@H]3O; NCCNc1ncnc2n(
    cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[
    CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
    ; c1nc(c2c(n1)n(c(n2)C#CCOCC3C(C(C(O3)n4
    cnc5c4ncnc5NCCN)O)O)C6C(C(C(O6)CO)O)O)N;
    c1nc(c2c(n1)n(c(n2)C#CCOC[C@@H]3[C@H]([
    C@H]([C@@H](O3)n4cnc5c4ncnc5NCCN)O)O)[C@
    H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N    		 (2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(2-azanylethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
    34125
    Q9I
    ZINC000001678442    		 1 C8 H10 Cl N O3 S InChI=1S/C8H10ClNO3S/c1-1
    0(13-2)14(11,12)8-5-3-7(9
    )4-6-8/h3-6H,1-2H3;
    RVRVDFJSEKCDKN-UHFFFAOYSA-N    		 CON(C)[S](=O)(=O)c1ccc(Cl)cc1; CN(OC)S(=
    O)(=O)c1ccc(cc1)Cl    		 4-chloranyl-~{N}-methoxy-~{N}-methyl-benzenesulfonamide
    34126
    Q9J
    CHEMBL4527824    		 2 C17 H17 N5 O2 S InChI=1S/C17H17N5O2S/c18-
    16(24)14-15(9-1-2-13-11(5
    -9)19-7-25-13)21-22-6-8-3
    -10(12(23)4-8)20-17(14)22
    /h1-2,5,7-8,10,12,20,23H,
    3-4,6H2,(H2,18,24)/t8-,10
    +,12+/m1/s1;
    IYLHBITVRJLWLH-QRTLGDNMSA-N    		 NC(=O)c1c2N[C@H]3C[C@H](C[C@@H]3O)Cn2nc1
    c4ccc5scnc5c4; c1cc2c(cc1c3c(c4n(n3)C[C@
    @H]5C[C@H](N4)[C@H](C5)O)C(=O)N)ncs2; NC
    (=O)c1c2N[CH]3C[CH](C[CH]3O)Cn2nc1c4ccc5
    scnc5c4; c1cc2c(cc1c3c(c4n(n3)CC5CC(N4)C
    (C5)O)C(=O)N)ncs2; C5C4Cn3c(c(C(N)=O)c(c
    2cc1c(scn1)cc2)n3)NC(C4)C5O    		 (5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide
    34127
    Q9K    		 1 C26 H34 N12 O7 InChI=1S/C26H34N12O7/c27-
    4-2-6-36(7-12-17(40)19(42
    )25(44-12)37-11-34-15-21(
    28)30-9-32-23(15)37)5-1-3
    -14-35-16-22(29)31-10-33-
    24(16)38(14)26-20(43)18(4
    1)13(8-39)45-26/h9-13,17-
    20,25-26,39-43H,2,4-8,27H
    2,(H2,28,30,32)(H2,29,31,
    33)/t12-,13-,17-,18-,19-,
    20-,25-,26-/m1/s1;
    WXECJKFATFMCJP-DQSURDJZSA-N    		 NCCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)
    [CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)
    n5cnc6c(N)ncnc56; NCCCN(CC#Cc1nc2c(N)ncn
    c2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C[
    C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)n
    cnc56; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C
    @@H]([C@H](O3)CN(CCCN)CC#Cc4nc5c(ncnc5n4
    [C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)
    O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC
    N)CC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)
    O)O)N    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-azanylpropyl)amino]methyl]oxolane-3,4-diol
    34128
    Q9L    		 1 C25 H18 Cl N O4 S InChI=1S/C25H18ClNO4S/c26
    -21-11-6-19(7-12-21)20-10
    -15-23(25(28)29)24(16-20)
    27-32(30,31)22-13-8-18(9-
    14-22)17-4-2-1-3-5-17/h1-
    16,27H,(H,28,29);
    QVCMKVFCMWPIHK-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)c3c
    cccc3)c4ccc(Cl)cc4; c1ccc(cc1)c2ccc(cc2)
    S(=O)(=O)Nc3cc(ccc3C(=O)O)c4ccc(cc4)Cl    		 4-(4-chlorophenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
    34129
    Q9M
    CHEMBL3769936
    ZINC000653714956    		 2 C23 H21 N7 O3 S2 InChI=1S/C23H21N7O3S2/c31
    -18(11-15-7-3-1-4-8-15)24
    -20-26-28-22(34-20)30-13-
    17(14-30)33-23-29-27-21(3
    5-23)25-19(32)12-16-9-5-2
    -6-10-16/h1-10,17H,11-14H
    2,(H,24,26,31)(H,25,27,32
    );
    GBCGCMNKHTXFKN-UHFFFAOYSA-N    		 c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CC(C3)Oc4nnc
    (s4)NC(=O)Cc5ccccc5; O=C(Cc1ccccc1)Nc2sc
    (OC3CN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2;
    C3(CN(c2sc(NC(Cc1ccccc1)=O)nn2)C3)Oc5nnc
    (NC(=O)Cc4ccccc4)s5    		 2-phenyl-N-{5-[(1-{5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}azetidin-3-yl)oxy]-1,3,4-thiadiazol-2-yl}acetamide
    34130
    Q9N    		 1 C27 H34 N12 O8 InChI=1S/C27H34N12O8/c28-
    5-1-4-15(40)31-7-12-18(41
    )21(44)27(46-12)39-14(37-
    17-23(30)33-10-35-25(17)3
    9)3-2-6-45-8-13-19(42)20(
    43)26(47-13)38-11-36-16-2
    2(29)32-9-34-24(16)38/h9-
    13,18-21,26-27,41-44H,1,4
    -8,28H2,(H,31,40)(H2,29,3
    2,34)(H2,30,33,35)/t12-,1
    3-,18-,19-,20-,21-,26-,27
    -/m1/s1;
    FSTDOBBDPHECFF-GMIOVBLFSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COCC#Cc4nc5
    c(ncnc5n4C6C(C(C(O6)CNC(=O)CCCN)O)O)N)O)
    O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@
    H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C
    @@H]([C@@H]([C@H](O6)CNC(=O)CCCN)O)O)N)O
    )O)N; NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C
    @@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C
    @H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56; N
    CCCC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(n
    c3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH
    ]4O)n5cnc6c(N)ncnc56    		 ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide
    34131
    Q9O    		 1 C15 H17 N O2 S InChI=1S/C15H17NO2S/c1-16
    (2)10-11-5-3-4-6-14(11)19
    -15-8-7-12(17)9-13(15)18/
    h3-9,17-18H,10H2,1-2H3;
    XGVORBBXGSPMOG-UHFFFAOYSA-N    		 CN(C)Cc1ccccc1Sc2ccc(cc2O)O; CN(C)Cc1ccc
    cc1Sc2ccc(O)cc2O    		 4-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzene-1,3-diol
    34132
    Q9P
    CHEMBL2289491
    ZINC000095485879    		 1 C12 H9 Cl N4 O InChI=1S/C12H9ClN4O/c13-1
    0-9(6-8-4-2-1-3-5-8)11(18
    )17-12(16-10)14-7-15-17/h
    1-5,7,18H,6H2;
    AFMPXANNRQOFLA-UHFFFAOYSA-N    		 Oc1n2ncnc2nc(Cl)c1Cc3ccccc3; c1ccc(cc1)C
    c2c(nc3ncnn3c2O)Cl    		 Azolopyrimidine
    34133
    Q9Q    		 9 C24 H37 N3 O9 S InChI=1S/C24H37N3O9S/c1-1
    7-21(29)22(30)23(31)24(36
    -17)37-16-18-2-4-20(5-3-1
    8)35-15-19-14-27(26-25-19
    )6-8-32-10-12-34-13-11-33
    -9-7-28/h2-5,14,17,21-24,
    28-31H,6-13,15-16H2,1H3/t
    17-,21+,22+,23-,24-/m0/s1;
    YKPIHJOKBVPCNG-BQEPTVRSSA-N    		 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)SCc2
    ccc(cc2)OCc3cn(nn3)CCOCCOCCOCCO)O)O)O; C
    [CH]1O[CH](SCc2ccc(OCc3cn(CCOCCOCCOCCO)n
    n3)cc2)[CH](O)[CH](O)[CH]1O; C[C@@H]1O[C
    @@H](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2
    )[C@@H](O)[C@H](O)[C@@H]1O; CC1C(C(C(C(O
    1)SCc2ccc(cc2)OCc3cn(nn3)CCOCCOCCOCCO)O)
    O)O    		 4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)benzyl-a-L-thiofucoside;
    (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]p henyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol
    34134
    Q9R    		 2 C25 H17 Cl F N O5 S InChI=1S/C25H17ClFNO5S/c2
    6-21-13-17(8-11-22(21)27)
    18-12-20(25(30)31)24(29)2
    3(14-18)28-34(32,33)19-9-
    6-16(7-10-19)15-4-2-1-3-5
    -15/h1-14,28-29H,(H,30,31
    );
    RNWNKFVHTIUWBB-UHFFFAOYSA-N    		 OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3cc
    ccc3)c1O)c4ccc(F)c(Cl)c4; c1ccc(cc1)c2cc
    c(cc2)S(=O)(=O)Nc3cc(cc(c3O)C(=O)O)c4ccc
    (c(c4)Cl)F    		 5-(3-chloranyl-4-fluoranyl-phenyl)-2-oxidanyl-3-[(4-phenylphenyl)sulfonylamino]benzoic acid
    34135
    Q9S    		 4 C9 H13 N7 O S2 InChI=1S/C9H13N7OS2/c10-6
    -12-14-8(18-6)16-3-1-5(2-
    4-16)17-9-15-13-7(11)19-9
    /h5H,1-4H2,(H2,10,12)(H2,
    11,13);
    RUDRLRZJXZZCQT-UHFFFAOYSA-N    		 C1CN(CCC1Oc2nnc(s2)N)c3nnc(s3)N; Nc3nnc(
    OC1CCN(CC1)c2nnc(N)s2)s3; Nc1sc(OC2CCN(C
    C2)c3sc(N)nn3)nn1    		 5-{4-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]piperidin-1-yl}-1,3,4-thiadiazol-2-amine
    34136
    Q9T
    ZINC000012428294    		 1 C10 H4 Br2 F3 N O2 InChI=1S/C10H4Br2F3NO2/c1
    1-4-1-5(9(17)6(12)2-4)7-3
    -8(16-18-7)10(13,14)15/h1
    -3,17H;
    UPPPIWMLZRPTQQ-UHFFFAOYSA-N    		 Oc1c(Br)cc(Br)cc1c2onc(c2)C(F)(F)F; c1c(
    cc(c(c1c2cc(no2)C(F)(F)F)O)Br)Br    		 2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol
    34137
    Q9U    		 2 C15 H19 N5 O S InChI=1S/C15H19N5OS/c1-7-
    11-8(4-15(2,3)5-10(11)21)
    12(18-7)9-6-22-14(19-9)20
    -13(16)17/h6,18H,4-5H2,1-
    3H3,(H4,16,17,19,20);
    DRJITSMHAYLRJA-UHFFFAOYSA-N    		 Cc1c2c(c([nH]1)c3csc(n3)N=C(N)N)CC(CC2=O
    )(C)C; Cc1[nH]c(c2CC(C)(C)CC(=O)c12)c3cs
    c(N=C(N)N)n3    		 2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine
    34138
    Q9V
    CHEMBL3771046
    ZINC000653694236    		 2 C13 H17 N7 O3 S2 InChI=1S/C13H17N7O3S2/c1-
    7(21)14-10-16-18-12(24-10
    )20-5-3-9(4-6-20)23-13-19
    -17-11(25-13)15-8(2)22/h9
    H,3-6H2,1-2H3,(H,14,16,21
    )(H,15,17,22);
    UTGXSPFIBVKMDL-UHFFFAOYSA-N    		 CC(=O)Nc1nnc(s1)N2CCC(CC2)Oc3nnc(s3)NC(=
    O)C; C2C(CCN(c1nnc(NC(C)=O)s1)C2)Oc3nnc(
    NC(C)=O)s3; CC(=O)Nc1sc(OC2CCN(CC2)c3sc(
    NC(C)=O)nn3)nn1    		 N-[5-(4-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]oxy}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide
    34139
    Q9W
    CHEMBL2113406    		 3 C20 H25 N5 O4 InChI=1S/C20H25N5O4/c26-1
    0-14-16(27)17(28)20(29-14
    )25-12-24-15-18(22-11-23-
    19(15)25)21-9-5-4-8-13-6-
    2-1-3-7-13/h1-3,6-7,11-12
    ,14,16-17,20,26-28H,4-5,8
    -10H2,(H,21,22,23)/t14-,1
    6-,17-,20-/m1/s1;
    QNQVVNSRYWTXJV-WVSUBDOOSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(
    NCCCCc4ccccc4)ncnc23; c1ccc(cc1)CCCCNc2c
    3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O; c1ccc(c
    c1)CCCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C
    @@H]([C@H](O4)CO)O)O; OCC1OC(n2cnc3c(NCC
    CCc4ccccc4)ncnc32)C(O)C1O; OC[CH]1O[CH](
    [CH](O)[CH]1O)n2cnc3c(NCCCCc4ccccc4)ncnc
    23    		 N-(4-phenylbutyl)adenosine
    34140
    Q9X
    ZINC000023763090    		 1 C17 H19 Br N6 S InChI=1S/C17H19BrN6S/c1-1
    1-3-5-12(6-4-11)20-17-22-
    15(21-16(19)23-17)10-24(2
    )9-13-7-8-14(18)25-13/h3-
    8H,9-10H2,1-2H3,(H3,19,20
    ,21,22,23);
    SDRWRCFYVVTRSA-UHFFFAOYSA-N    		 Cc1ccc(cc1)Nc2nc(nc(n2)N)CN(C)Cc3ccc(s3)
    Br; CN(Cc1sc(Br)cc1)Cc2nc(N)nc(Nc3ccc(C)
    cc3)n2    		 6-[[(5-bromanylthiophen-2-yl)methyl-methyl-amino]methyl]-~{N}4-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
    34141
    Q9Y    		 1 C9 H16 N4 O2 InChI=1S/C9H16N4O2/c1-6(2
    )4-5-13-7(8(14)10-3)9(15)
    11-12-13/h6,15H,4-5H2,1-3
    H3,(H,10,14);
    DKBFJEZTUMLWCW-UHFFFAOYSA-N    		 CNC(=O)c1n(CCC(C)C)nnc1O; CC(C)CCn1c(c(n
    n1)O)C(=O)NC    		 ~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide
    34142
    Q9Z
    CHEMBL4081301    		 1 C7 H13 N3 O InChI=1S/C7H13N3O/c1-6(2)
    3-4-10-5-7(11)8-9-10/h6H,
    3-5H2,1-2H3;
    NRFSJPLMHMLGTM-UHFFFAOYSA-N    		 CC(C)CCN1CC(=O)N=N1 3-(3-methylbutyl)-4~{H}-1,2,3-triazol-5-one
    34143
    QA0    		 2 C26 H18 Cl N O6 S InChI=1S/C26H18ClNO6S/c27
    -20-10-6-18(7-11-20)19-14
    -22(25(29)30)24(26(31)32)
    23(15-19)28-35(33,34)21-1
    2-8-17(9-13-21)16-4-2-1-3
    -5-16/h1-15,28H,(H,29,30)
    (H,31,32);
    YTJHZNUCWYZRPQ-UHFFFAOYSA-N    		 OC(=O)c1cc(cc(N[S](=O)(=O)c2ccc(cc2)c3cc
    ccc3)c1C(O)=O)c4ccc(Cl)cc4; c1ccc(cc1)c2
    ccc(cc2)S(=O)(=O)Nc3cc(cc(c3C(=O)O)C(=O)
    O)c4ccc(cc4)Cl    		 5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]phthalic acid
    34144
    QA1
    CHEMBL1479
    DB01406
    ZINC000003881958    		 1 C22 H27 N O2 InChI=1S/C22H27NO2/c1-4-2
    2(24)10-8-18-16-6-5-15-11
    -19-14(13-23-25-19)12-20(
    15,2)17(16)7-9-21(18,22)3
    /h1,11,13,16-18,24H,5-10,
    12H2,2-3H3/t16-,17+,18+,2
    0+,21+,22+/m1/s1;
    POZRVZJJTULAOH-LHZXLZLDSA-N    		 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)
    O)CCC4=Cc5c(cno5)C[C@]34C; C[C]12Cc3cnoc
    3C=C1CC[CH]4[CH]2CC[C]5(C)[CH]4CC[C]5(O)
    C#C; C[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2
    CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C; CC12CCC
    3C(C1CCC2(C#C)O)CCC4=Cc5c(cno5)CC34C; C2
    1C(C(C#C)(CC1)O)(CCC3C2CCC=4C3(Cc5c(C=4)
    onc5)C)C    		 Danazol;
    (1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8 ]phenanthro[3,2-d][1,2]oxazol-1-ol
    34145
    QA2
    CHEMBL1256714
    ZINC000008660412    		 3 C18 H22 N6 O4 InChI=1S/C18H22N6O4/c19-1
    1-3-1-10(2-4-11)5-6-20-16
    -13-17(22-8-21-16)24(9-23
    -13)18-15(27)14(26)12(7-2
    5)28-18/h1-4,8-9,12,14-15
    ,18,25-27H,5-7,19H2,(H,20
    ,21,22)/t12-,14-,15-,18-/
    m1/s1;
    XTPOZVLRZZIEBW-SCFUHWHPSA-N    		 Nc1ccc(CCNc2ncnc3n(cnc23)[C@@H]4O[C@H](C
    O)[C@@H](O)[C@H]4O)cc1; Nc1ccc(cc1)CCNc1
    ncnc2c1ncn2C1OC(CO)C(O)C1O; Nc1ccc(CCNc2
    ncnc3n(cnc23)[CH]4O[CH](CO)[CH](O)[CH]4O
    )cc1; c1cc(ccc1CCNc2c3c(ncn2)n(cn3)[C@H]
    4[C@@H]([C@@H]([C@H](O4)CO)O)O)N; c1cc(c
    cc1CCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
    )N    		 N-[2-(4-aminophenyl)ethyl]adenosine
    34146
    QA3    		 1 C25 H18 Cl N O5 S InChI=1S/C25H18ClNO5S/c26
    -19-9-13-21(24(28)15-19)1
    8-8-12-22(25(29)30)23(14-
    18)27-33(31,32)20-10-6-17
    (7-11-20)16-4-2-1-3-5-16/
    h1-15,27-28H,(H,29,30);
    FXWQMXHEUOMIKE-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1N[S](=O)(=O)c2ccc(cc2)c3c
    cccc3)c4ccc(Cl)cc4O; c1ccc(cc1)c2ccc(cc2
    )S(=O)(=O)Nc3cc(ccc3C(=O)O)c4ccc(cc4O)Cl    		 4-(4-chloranyl-2-oxidanyl-phenyl)-2-[(4-phenylphenyl)sulfonylamino]benzoic acid
    34147
    QA4
    CHEMBL3769897
    ZINC000653697664    		 8 C19 H25 N7 O3 S2 InChI=1S/C19H25N7O3S2/c27
    -14(9-11-1-2-11)20-16-22-
    24-18(30-16)26-7-5-13(6-8
    -26)29-19-25-23-17(31-19)
    21-15(28)10-12-3-4-12/h11
    -13H,1-10H2,(H,20,22,27)(
    H,21,23,28);
    JHCGNAVCXZTYNC-UHFFFAOYSA-N    		 C1CC1CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4
    )NC(=O)CC5CC5; N(C(CC1CC1)=O)c5nnc(OC4CC
    N(c2sc(nn2)NC(CC3CC3)=O)CC4)s5; O=C(CC1C
    C1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)CC5CC5)nn
    4)nn2    		 2-cyclopropyl-N-{5-[4-({5-[(cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
    34148
    QA5    		 1 C16 H23 N5 O S InChI=1S/C16H23N5OS/c1-8(
    2)5-6-11-13(10(4)22)9(3)1
    9-14(11)12-7-23-16(20-12)
    21-15(17)18/h7-8,19H,5-6H
    2,1-4H3,(H4,17,18,20,21);
    YZWJPMSKJVDNPW-UHFFFAOYSA-N    		 Cc1c(c(c([nH]1)c2csc(n2)N=C(N)N)CCC(C)C)
    C(=O)C; CC(C)CCc1c([nH]c(C)c1C(C)=O)c2cs
    c(N=C(N)N)n2    		 2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine
    34149
    QA6    		 3 C19 H23 N5 O5 InChI=1S/C19H23N5O5/c25-8
    -13-15(27)16(28)19(29-13)
    24-10-23-14-17(21-9-22-18
    (14)24)20-7-1-2-11-3-5-12
    (26)6-4-11/h3-6,9-10,13,1
    5-16,19,25-28H,1-2,7-8H2,
    (H,20,21,22)/t13-,15-,16-
    ,19-/m1/s1;
    UNEQRQPOYXLYJS-NVQRDWNXSA-N    		 c1cc(ccc1CCCNc2c3c(ncn2)n(cn3)[C@H]4[C@@
    H]([C@@H]([C@H](O4)CO)O)O)O; c1cc(ccc1CC
    CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O)O;
    Oc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)
    C1O; OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(
    NCCCc4ccc(O)cc4)ncnc23; OC[C@H]1O[C@H]([
    C@H](O)[C@@H]1O)n2cnc3c(NCCCc4ccc(O)cc4)
    ncnc23    		 N-[3-(4-hydroxyphenyl)propyl]adenosine
    34150
    QA7    		 3 C16 H22 N5 O9 P InChI=1S/C16H22N5O9P/c1-7
    (2)3-8(22)16(25)30-31(26,
    27)28-4-9-11(23)12(24)15(
    29-9)21-6-20-10-13(17)18-
    5-19-14(10)21/h5-7,9,11-1
    2,15,23-24H,3-4H2,1-2H3,(
    H,26,27)(H2,17,18,19)/t9-
    ,11-,12-,15-/m1/s1;
    QRKXCZFTEMACEI-SDBHATRESA-N    		 CC(C)CC(=O)C(=O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; CC(C
    )CC(=O)C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3
    c2ncnc3N)O)O; CC(C)CC(=O)C(=O)O[P](O)(=O
    )OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c
    (N)ncnc23; CC(C)CC(C(=O)OP(OCC1OC(C(C1O)
    O)n3cnc2c(N)ncnc23)(=O)O)=O; CC(C)CC(=O)
    C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]
    1O)n2cnc3c(N)ncnc23    		 5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine
    34151
    QA8    		 1 C7 H10 O5 InChI=1S/C7H10O5/c1-2-4(3
    -5(8)9)6(10)7(11)12/h4H,2
    -3H2,1H3,(H,8,9)(H,11,12)
    /t4-/m1/s1;
    SWPMNQDYIMXOTM-SCSAIBSYSA-N    		 CC[C@H](CC(=O)O)C(=O)C(=O)O; CC[C@H](CC(
    O)=O)C(=O)C(O)=O; CCC(CC(=O)O)C(=O)C(=O)
    O; CC[CH](CC(O)=O)C(=O)C(O)=O    		 (3~{R})-3-ethyl-2-oxidanylidene-pentanedioic acid;
    3-ethyl-2-oxoglutarate
    34152
    QA9
    CHEMBL338802
    DB13726
    ZINC000003873927    		 1 C7 H10 N4 O2 S InChI=1S/C7H10N4O2S/c8-5-
    1-3-6(4-2-5)14(12,13)11-7
    (9)10/h1-4H,8H2,(H4,9,10,
    11);
    BRBKOPJOKNSWSG-UHFFFAOYSA-N    		 c1cc(ccc1N)S(=O)(=O)NC(=N)N; NC(=N)N[S](
    =O)(=O)c1ccc(N)cc1; [H]/N=C(/N)\NS(=O)(=
    O)c1ccc(cc1)N    		 1-(4-aminophenyl)sulfonylguanidine
    34153
    QAA
    CHEMBL3770102
    ZINC000653697080    		 4 C29 H29 N7 O3 InChI=1S/C29H29N7O3/c37-2
    7(19-21-7-3-1-4-8-21)30-2
    4-11-13-26(34-32-24)36-17
    -15-23(16-18-36)39-29-14-
    12-25(33-35-29)31-28(38)2
    0-22-9-5-2-6-10-22/h1-14,
    23H,15-20H2,(H,30,32,37)(
    H,31,33,38);
    IDGBGPKCEIHLHR-UHFFFAOYSA-N    		 c1ccc(cc1)CC(=O)Nc2ccc(nn2)N3CCC(CC3)Oc4
    ccc(nn4)NC(=O)Cc5ccccc5; O=C(Cc1ccccc1)N
    c2ccc(OC3CCN(CC3)c4ccc(NC(=O)Cc5ccccc5)n
    n4)nn2; c1cc(nnc1NC(Cc2ccccc2)=O)OC5CCN(
    c3nnc(cc3)NC(=O)Cc4ccccc4)CC5    		 2-phenyl-N-{6-[4-({6-[(phenylacetyl)amino]pyridazin-3-yl}oxy)piperidin-1-yl]pyridazin-3-yl}acetamide
    34154
    QAB
    ZINC000004713681    		 0 C9 H11 N O2 S InChI=1S/C9H11NO2S/c10-8-
    7(9(11)12)5-3-1-2-4-6(5)1
    3-8/h1-4,10H2,(H,11,12);
    WYOLDVOOOYZSJM-UHFFFAOYSA-N    		 Nc1sc2CCCCc2c1C(O)=O; O=C(O)c1c2c(sc1N)C
    CCC2; C1CCc2c(c(c(s2)N)C(=O)O)C1    		 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
    34155
    QAC
    ZINC000006550211    		 0 C11 H13 N O4 InChI=1S/C11H13NO4/c13-7-
    8-1-3-9(4-2-8)11(16)12-6-
    5-10(14)15/h1-4,13H,5-7H2
    ,(H,12,16)(H,14,15);
    CXBCVBTXSPPVAG-UHFFFAOYSA-N    		 O=C(O)CCNC(=O)c1ccc(cc1)CO; OCc1ccc(cc1)
    C(=O)NCCC(O)=O; c1cc(ccc1CO)C(=O)NCCC(=O
    )O    		 N-[4-(hydroxymethyl)benzoyl]-beta-alanine
    34156
    QAD
    CHEMBL4434776    		 1 C14 H14 O5 S InChI=1S/C14H14O5S/c1-18-
    10-5-8-6-13(9(15)3-4-14(1
    6)17)20-12(8)7-11(10)19-2
    /h5-7H,3-4H2,1-2H3,(H,16,
    17);
    APCLRHPWFCQIMG-UHFFFAOYSA-N    		 O=C(CCC(=O)c2sc1cc(OC)c(cc1c2)OC)O; COc1
    cc2sc(cc2cc1OC)C(=O)CCC(O)=O; COc1cc2cc(
    sc2cc1OC)C(=O)CCC(=O)O    		 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
    34157
    QAE
    CHEMBL4781644    		 1 C17 H18 Cl N3 O S InChI=1S/C17H18ClN3OS/c1-
    2-3-4-5-16-20-13(10-23-16
    )9-21-11-19-15-7-6-12(18)
    8-14(15)17(21)22/h6-8,10-
    11H,2-5,9H2,1H3;
    NHLFNYUFUYOOKX-UHFFFAOYSA-N    		 CCCCCc1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl; CC
    CCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1    		 6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
    34158
    QAF    		 2 C13 H16 N O6 P2 InChI=1S/C13H19NO6P2/c1-2
    -3-4-5-7-12-8-6-9-14(10-1
    2)11-13(21(15,16)17)22(18
    ,19)20/h6,8-10,13H,2-4,11
    H2,1H3,(H3-,15,16,17,18,1
    9,20)/p-3;
    SRPWAHINDKLPAE-UHFFFAOYSA-K    		 CCCCC#Cc1ccc[n+](CC([P]([O-])([O-])=O)[P
    ]([O-])([O-])=O)c1; CCCCC#Cc1ccc[n+](c1)
    CC(P(=O)([O-])[O-])P(=O)([O-])[O-]; [O-]
    P([O-])(=O)C(P([O-])([O-])=O)C[n+]1cccc(
    C#CCCCC)c1    		 {2-[3-(hex-1-yn-1-yl)pyridinium-1-yl]ethane-1,1-diyl}bis(phosphonate)
    34159
    QAG
    CHEMBL4442726    		 1 C24 H16 F N5 O S InChI=1S/C24H16FN5OS/c1-1
    4-10-16(4-3-8-26)11-15(2)
    21(14)31-23-22-20(7-9-32-
    22)29-24(30-23)28-18-6-5-
    17(13-27)19(25)12-18/h3-7
    ,9-12H,1-2H3,(H,28,29,30)
    /b4-3+;
    WJBQILBCHRFMQR-ONEGZZNKSA-N    		 Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4
    )F)C#N)C)/C=C/C#N; N#CC=[C@H]c4cc(C)c(Oc
    2c1sccc1nc(n2)Nc3cc(F)c(C#N)cc3)c(c4)C;
    Cc1cc(/C=C/C#N)cc(C)c1Oc2nc(Nc3ccc(C#N)c
    (F)c3)nc4ccsc24; Cc1cc(C=CC#N)cc(C)c1Oc2
    nc(Nc3ccc(C#N)c(F)c3)nc4ccsc24; Cc1cc(cc
    (c1Oc2c3c(ccs3)nc(n2)Nc4ccc(c(c4)F)C#N)C
    )C=CC#N    		 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile
    34160
    QAH    		 0 C11 H19 N O10 S InChI=1S/C11H19NO10S/c1-2
    -6(14)5(12)4-20-11-9(16)1
    0(22-23(17,18)19)8(15)7(3
    -13)21-11/h2,6-16H,1,3-4H
    2,(H,17,18,19)/b12-5+/t6-
    ,7+,8-,9+,10-,11+/m0/s1;
    OTPRLWJUPDYVQM-UZPCDFMBSA-N    		 [H]/N=C(\CO[C@H]1[C@@H]([C@H]([C@H]([C@H
    ](O1)CO)O)OS(=O)(=O)O)O)/[C@H](C=C)O; OC
    [C@H]1O[C@@H](OCC(=N)[C@@H](O)C=C)[C@H](
    O)[C@@H](O[S](O)(=O)=O)[C@H]1O; C=CC(C(=
    N)COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)O; O
    C[CH]1O[CH](OCC(=N)[CH](O)C=C)[CH](O)[CH
    ](O[S](O)(=O)=O)[CH]1O    		 [(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(3~{S})-2-azanylidene-3-oxidanyl-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
    34161
    QAI    		 1 C23 H16 Cl N O4 S2 InChI=1S/C23H16ClNO4S2/c2
    4-18-10-6-17(7-11-18)21-1
    4-20(22(30-21)23(26)27)25
    -31(28,29)19-12-8-16(9-13
    -19)15-4-2-1-3-5-15/h1-14
    ,25H,(H,26,27);
    SMUIBJWACXFLOC-UHFFFAOYSA-N    		 OC(=O)c1sc(cc1N[S](=O)(=O)c2ccc(cc2)c3cc
    ccc3)c4ccc(Cl)cc4; c1ccc(cc1)c2ccc(cc2)S
    (=O)(=O)Nc3cc(sc3C(=O)O)c4ccc(cc4)Cl    		 5-(4-chlorophenyl)-3-[(4-phenylphenyl)sulfonylamino]thiophene-2-carboxylic acid
    34162
    QAJ    		 4 C23 H24 N10 O2 S2 InChI=1S/C23H24N10O2S2/c3
    4-18(11-15-3-1-7-24-13-15
    )27-21-30-29-20(36-21)26-
    17-5-9-33(10-6-17)23-32-3
    1-22(37-23)28-19(35)12-16
    -4-2-8-25-14-16/h1-4,7-8,
    13-14,17H,5-6,9-12H2,(H,2
    6,29)(H,27,30,34)(H,28,31
    ,35);
    UQDLJRCGWUXXGY-UHFFFAOYSA-N    		 c1cc(cnc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4n
    nc(s4)NC(=O)Cc5cccnc5; O=C(Cc1cccnc1)Nc2
    sc(NC3CCN(CC3)c4sc(NC(=O)Cc5cccnc5)nn4)n
    n2; N1(CCC(CC1)Nc3nnc(NC(Cc2cccnc2)=O)s3
    )c4sc(nn4)NC(=O)Cc5cccnc5    		 2-(pyridin-3-yl)-N-(5-{4-[(5-{[(pyridin-3-yl)acetyl]amino}-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl}-1,3,4-thiadiazol-2-yl)acetamide
    34163
    QAK    		 3 C40 H78 O InChI=1S/C40H78O/c1-33(2)
    19-13-22-36(5)25-16-28-37
    (6)26-14-23-34(3)20-11-12
    -21-35(4)24-15-27-38(7)29
    -17-30-39(8)31-18-32-40(9
    ,10)41/h13,16,22,28,33-39
    ,41H,11-12,14-15,17-21,23
    -27,29-32H2,1-10H3/b22-13
    +,28-16+/t34-,35-,36-,37+
    ,38+,39-/m1/s1;
    NKXXNXZGYNRQNV-BTRAWPHCSA-N    		 CC(C)CC=C[CH](C)CC=C[CH](C)CCC[CH](C)CCC
    C[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O;
    C[C@H](CCCC[C@@H](C)CCC[C@H](C)/C=C/C[C
    @H](C)/C=C/CC(C)C)CCC[C@H](C)CCC[C@@H](C
    )CCCC(C)(C)O; CC(C)CC=CC(C)CC=CC(C)CCCC(
    C)CCCCC(C)CCCC(C)CCCC(C)CCCC(C)(C)O; CC(
    C)C\C=C\[C@@H](C)C\C=C\[C@@H](C)CCC[C@H]
    (C)CCCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)C
    CCC(C)(C)O    		 (6~{R},10~{S},14~{R},19~{R},23~{S},24~{E},27~{S},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol
    34164
    QAM
    CHEMBL3769551
    ZINC000653702271    		 4 C17 H19 N7 O2 S2 InChI=1S/C17H19N7O2S2/c18
    -14-20-22-16(27-14)24-8-6
    -12(7-9-24)26-17-23-21-15
    (28-17)19-13(25)10-11-4-2
    -1-3-5-11/h1-5,12H,6-10H2
    ,(H2,18,20)(H,19,21,25);
    KOUAUIYDHAPKFX-UHFFFAOYSA-N    		 Nc1sc(nn1)N2CCC(CC2)Oc3sc(NC(=O)Cc4ccccc
    4)nn3; c1ccc(cc1)CC(=O)Nc2nnc(s2)OC3CCN(
    CC3)c4nnc(s4)N; N(c3sc(OC1CCN(CC1)c2sc(N
    )nn2)nn3)C(Cc4ccccc4)=O    		 N-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
    34165
    QAN
    CHEMBL4648362    		 1 C26 H33 N5 O3 InChI=1S/C26H33N5O3/c1-16
    -13-18-19(22-9-6-12-34-22
    )14-27-24(23(18)30-25(16)
    32)29-21-10-11-31(2)15-20
    (21)26(33)28-17-7-4-3-5-8
    -17/h6,9,12-14,17,20-21H,
    3-5,7-8,10-11,15H2,1-2H3,
    (H,27,29)(H,28,33)(H,30,3
    2)/t20-,21-/m1/s1;
    NDEORODKVUYMFQ-NHCUHLMSSA-N    		 CC1=Cc2c(cnc(c2NC1=O)N[C@@H]3CCN(C[C@H]3
    C(=O)NC4CCCCC4)C)c5ccco5; CC1=Cc2c(cnc(c
    2NC1=O)NC3CCN(CC3C(=O)NC4CCCCC4)C)c5ccco
    5; CN1CC[CH](Nc2ncc(c3occc3)c4C=C(C)C(=O
    )Nc24)[CH](C1)C(=O)NC5CCCCC5; CN1CC[C@@H
    ](Nc2ncc(c3occc3)c4C=C(C)C(=O)Nc24)[C@@H
    ](C1)C(=O)NC5CCCCC5    		 (3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide
    34166
    QAO    		 1 C23 H19 Cl2 F6 N3 O2 S InChI=1S/C23H19Cl2F6N3O2S
    /c24-21(25)23(36)34(18-6-
    8-19(9-7-18)37(27,28,29,3
    0)31)20(16-4-2-11-32-14-1
    6)22(35)33-12-10-15-3-1-5
    -17(26)13-15/h1-9,11,13-1
    4,20-21H,10,12H2,(H,33,35
    )/t20-/m1/s1;
    QPUDXWFOZNQTRA-HXUWFJFHSA-N    		 FS(F)(F)(F)(F)c1ccc(cc1)N(C(=O)C(Cl)Cl)C
    (c1cccnc1)C(=O)NCCc1cccc(F)c1; c1cc(cc(c
    1)F)CCNC(=O)C(c2cccnc2)N(c3ccc(cc3)S(F)(
    F)(F)(F)F)C(=O)C(Cl)Cl; c1cc(cc(c1)F)CCN
    C(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)S(F)(F)
    (F)(F)F)C(=O)C(Cl)Cl; Fc1cccc(CCNC(=O)[C
    H](N(C(=O)C(Cl)Cl)c2ccc(cc2)[S](F)(F)(F)
    (F)F)c3cccnc3)c1; Fc1cccc(CCNC(=O)[C@H](
    N(C(=O)C(Cl)Cl)c2ccc(cc2)[S](F)(F)(F)(F)
    F)c3cccnc3)c1    		 2-chloro-N-[(1R)-2-{[2-(3-fluorophenyl)ethyl]amino}-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]acetamide
    34167
    QAP
    CHEMBL319244
    ZINC000000001083    		 8 C17 H16 O4 InChI=1S/C17H16O4/c18-15-
    8-6-14(12-16(15)19)7-9-17
    (20)21-11-10-13-4-2-1-3-5
    -13/h1-9,12,18-19H,10-11H
    2/b9-7+;
    SWUARLUWKZWEBQ-VQHVLOKHSA-N    		 Oc1ccc(C=CC(=O)OCCc2ccccc2)cc1O; c1ccc(c
    c1)CCOC(=O)C=Cc2ccc(c(c2)O)O; c1ccc(cc1)
    CCOC(=O)/C=C/c2ccc(c(c2)O)O; Oc1ccc(\C=C
    \C(=O)OCCc2ccccc2)cc1O; O=C(OCCc1ccccc1)
    \C=C\c2cc(O)c(O)cc2    		 2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
    34168
    QAQ
    CHEMBL1615182
    ZINC000064744186    		 1 C18 H14 N8 O InChI=1S/C18H14N8O/c19-8-
    9-20-16-21-11-22-17(25-16
    )26-15-7-2-1-6-14(15)24-1
    8(26)23-12-4-3-5-13(27)10
    -12/h1-7,10-11,27H,9H2,(H
    ,23,24)(H,20,21,22,25);
    FEBJYEFFVIDUNF-UHFFFAOYSA-N    		 Oc1cccc(Nc2nc3ccccc3n2c4ncnc(NCC#N)n4)c1
    ; c1ccc2c(c1)nc(n2c3ncnc(n3)NCC#N)Nc4ccc
    c(c4)O; N#CCNc1ncnc(n1)n3c4ccccc4nc3Nc2c
    ccc(O)c2    		 [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile;
    2-(4-(2-(3-hydroxyphenylamino)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazin-2-ylamino)acetonitrile
    34169
    QAR
    CHEMBL1615183
    ZINC000064744190    		 1 C14 H13 N9 InChI=1S/C14H13N9/c1-8-17
    -12(15)21-13(18-8)23-10-5
    -3-2-4-9(10)19-14(23)20-1
    1-6-7-16-22-11/h2-7H,1H3,
    (H2,15,17,18,21)(H2,16,19
    ,20,22);
    DMMFPXAFVNDPCA-UHFFFAOYSA-N    		 Cc1nc(nc(n1)n2c3ccccc3nc2Nc4cc[nH]n4)N;
    Cc1nc(N)nc(n1)n2c(Nc3cc[nH]n3)nc4ccccc24
    ; n1c(nc(nc1n2c4ccccc4nc2Nc3nncc3)N)C    		 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine;
    1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzo[d]imidazol-2-amine
    34170
    QAS    		 1 C7 H5 N O4 S InChI=1S/C7H5NO4S/c9-6(10
    )3-1-2-4(13)8-5(3)7(11)12
    /h1-2H,(H,8,13)(H,9,10)(H
    ,11,12);
    BQRFMKROEPDXOO-UHFFFAOYSA-N    		 OC(=O)c1ccc(S)nc1C(O)=O; c1cc(nc(c1C(=O)
    O)C(=O)O)S    		 6-mercaptopyridine-2,3-dicarboxylic acid
    34171
    QAT    		 1 C7 H5 N O4 S InChI=1S/C7H5NO4S/c9-6(10
    )4-1-3(13)2-8-5(4)7(11)12
    /h2H,1H2,(H,9,10)(H,11,12
    );
    XCYZNZIVHOIFRT-UHFFFAOYSA-N    		 C1C(=S)C=NC(=C1C(=O)O)C(=O)O; OC(=O)C1=C
    (N=CC(=S)C1)C(O)=O    		 5-mercaptopyridine-2,3-dicarboxylic acid
    34172
    QAU
    ZINC000032296855    		 3 C6 H7 N O3 S InChI=1S/C6H7NO3S/c7-11(9
    ,10)6-3-1-2-5(8)4-6/h1-4,
    8H,(H2,7,9,10);
    OQPPWRYNXRWUAQ-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)N)O; N[S](=O)(=O)c1c
    ccc(O)c1    		 3-oxidanylbenzenesulfonamide
    34173
    QAV    		 1 C29 H28 O8 S2 InChI=1S/C29H28O8S2/c1-36
    -22-14-24-18(12-26(38-24)
    20(30)6-8-28(32)33)10-16(
    22)4-3-5-17-11-19-13-27(2
    1(31)7-9-29(34)35)39-25(1
    9)15-23(17)37-2/h10-15H,3
    -9H2,1-2H3,(H,32,33)(H,34
    ,35);
    SSYYPCWAUQMVJQ-UHFFFAOYSA-N    		 OC(CCC(=O)c1sc2cc(OC)c(cc2c1)CCCc4cc3cc(
    sc3cc4OC)C(CCC(O)=O)=O)=O; COc1cc2c(cc1C
    CCc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C
    (=O)CCC(=O)O; COc1cc2sc(cc2cc1CCCc3cc4cc
    (sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O    		 4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)
    34174
    QAX    		 0 C17 H23 N3 O3 InChI=1S/C17H23N3O3/c1-22
    -15-10-13-14(18-12-19-17(
    13)21)11-16(15)23-9-5-8-2
    0-6-3-2-4-7-20/h10-12H,2-
    9H2,1H3,(H,18,19,21);
    DMNQXENATQIQBJ-UHFFFAOYSA-N    		 Oc1ncnc2cc(OCCCN3CCCCC3)c(OC)cc21; COc1c
    c2c(O)ncnc2cc1OCCCN3CCCCC3; COc1cc2c(cc1
    OCCCN3CCCCC3)ncnc2O    		 6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol
    34175
    QAY
    ZINC000263621287    		 1 C12 H12 N6 O InChI=1S/C12H12N6O/c13-3-
    1-8-5-17-18(6-8)11-10-9(2
    -4-14-11)12(19)16-7-15-10
    /h2,4-7H,1,3,13H2,(H,15,1
    6,19);
    YNSLRVQPGFUMPO-UHFFFAOYSA-N    		 c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN; NCCc1
    cnn(c1)c2nccc3C(=O)NC=Nc23    		 8-[4-(2-azanylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
    34176
    QAZ
    CHEMBL4787240    		 1 C21 H29 N5 O2 InChI=1S/C21H29N5O2/c1-13
    -11-14-7-10-23-19(18(14)2
    6-20(13)27)25-17-8-9-22-1
    2-16(17)21(28)24-15-5-3-2
    -4-6-15/h7,10-11,15-17,22
    H,2-6,8-9,12H2,1H3,(H,23,
    25)(H,24,28)(H,26,27)/t16
    -,17-/m1/s1;
    IKBQHNYWAGFECR-IAGOWNOFSA-N    		 CC1=Cc2ccnc(c2NC1=O)N[C@@H]3CCNC[C@H]3C(
    =O)NC4CCCCC4; CC1=Cc2ccnc(N[C@@H]3CCNC[C
    @H]3C(=O)NC4CCCCC4)c2NC1=O; CC1=Cc2ccnc(
    c2NC1=O)NC3CCNCC3C(=O)NC4CCCCC4; CC1=Cc2
    ccnc(N[CH]3CCNC[CH]3C(=O)NC4CCCCC4)c2NC1
    =O    		 (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide;
    (3~{R},4~{R})-~{N}-cyclohexyl-4-[(3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl)amino]piperidine-3-carboxamide
    34177
    QB0
    ZINC000017108619    		 1 C7 H7 N O2 S3 InChI=1S/C7H7NO2S3/c9-13(
    10,8-7(11)12)6-4-2-1-3-5-
    6/h1-5H,(H2,8,11,12);
    OBMLUXVYPZNXGO-UHFFFAOYSA-N    		 SC(=S)N[S](=O)(=O)c1ccccc1; c1ccc(cc1)S(
    =O)(=O)NC(=S)S    		 phenylsulfonylcarbamodithioic acid
    34178
    QB1    		 4 C29 H28 O10 S2 InChI=1S/C29H28O10S2/c1-3
    6-20-10-16-12-26(18(30)4-
    6-28(32)33)41-25(16)15-23
    (20)39-9-3-8-38-22-11-17-
    13-27(19(31)5-7-29(34)35)
    40-24(17)14-21(22)37-2/h1
    0-15H,3-9H2,1-2H3,(H,32,3
    3)(H,34,35);
    MOWNOLNTSQPEPP-UHFFFAOYSA-N    		 COc1cc2cc(sc2cc1OCCCOc3cc4cc(sc4cc3OC)C(
    =O)CCC(=O)O)C(=O)CCC(=O)O; COc1cc2sc(cc2
    cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C
    (=O)CCC(O)=O; O=C(O)CCC(=O)c1sc2c(c1)cc(
    c(c2)OCCCOc4c(OC)cc3sc(C(=O)CCC(O)=O)cc3
    c4)OC    		 4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
    34179
    QB2    		 2 C22 H18 Cl2 F3 N3 O6 S InChI=1S/C22H18Cl2F3N3O6S
    /c23-11-2-1-10(5-12(11)24
    )37-22-21(35-8-17(32)33)1
    9(20(34)16(7-31)36-22)30-
    6-15(28-29-30)9-3-13(25)1
    8(27)14(26)4-9/h1-6,16,19
    -22,31,34H,7-8H2,(H,32,33
    )/t16-,19+,20+,21-,22-/m1
    /s1;
    RROCGPVSGSQEET-WIXLDOGYSA-N    		 c1cc(c(cc1S[C@@H]2[C@@H]([C@H]([C@H]([C@
    H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OC
    C(=O)O)Cl)Cl; c1cc(c(cc1SC2C(C(C(C(O2)CO
    )O)n3cc(nn3)c4cc(c(c(c4)F)F)F)OCC(=O)O)C
    l)Cl; OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[
    C@H](OCC(O)=O)[C@H]([C@H]1O)n3cc(nn3)c4c
    c(F)c(F)c(F)c4; OC[CH]1O[CH](Sc2ccc(Cl)c
    (Cl)c2)[CH](OCC(O)=O)[CH]([CH]1O)n3cc(nn
    3)c4cc(F)c(F)c(F)c4    		 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid
    34180
    QB3
    ZINC000095830035    		 0 C16 H21 N3 O3 InChI=1S/C16H21N3O3/c1-19
    -5-3-11(4-6-19)9-22-15-8-
    13-12(7-14(15)21-2)16(20)
    18-10-17-13/h7-8,10-11H,3
    -6,9H2,1-2H3,(H,17,18,20);
    JXVISOHOJNTGTD-UHFFFAOYSA-N    		 CN1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)O; COc1
    cc2c(O)ncnc2cc1OCC3CCN(C)CC3; CN1CCC(COc
    2cc3ncnc(O)c3cc2OC)CC1    		 6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol
    34181
    QB4    		 0 C21 H19 F N6 O2 InChI=1S/C21H19FN6O2/c1-1
    1-15-7-13(22)4-5-14(15)21
    (29)27(2)10-16-19(17(8-23
    )28(3)26-16)12-6-18(30-11
    )20(24)25-9-12/h4-7,9,11H
    ,10H2,1-3H3,(H2,24,25)/t1
    1-/m1/s1;
    IIXWYSCJSQVBQM-LLVKDONJSA-N    		 C[CH]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)
    cc14)nn(C)c3C#N; Fc3ccc2C(=O)N(Cc1nn(c(C
    #N)c1c4cc(OC(c2c3)C)c(nc4)N)C)C; C[C@H]1
    Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)n
    n(C)c3C#N; C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(
    c(n(n3)C)C#N)-c4cc(c(nc4)N)O1)C)F; CC1c2
    cc(ccc2C(=O)N(Cc3c(c(n(n3)C)C#N)-c4cc(c(
    nc4)N)O1)C)F    		 (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile
    34182
    QB5
    CHEMBL4798618    		 2 C21 H22 N4 O3 InChI=1S/C21H22N4O3/c1-15
    (26)25-19-8-7-17(21(27)23
    -10-9-18-12-22-14-24-18)1
    1-20(19)28-13-16-5-3-2-4-
    6-16/h2-8,11-12,14H,9-10,
    13H2,1H3,(H,22,24)(H,23,2
    7)(H,25,26);
    XBDVUPNUNZHFJB-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[n
    H]cn3    		 N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide;
    4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-benzamide
    34183
    QB6
    CHEMBL4289589
    ZINC000003896051    		 4 C6 H8 N2 O3 S InChI=1S/C6H8N2O3S/c7-5-3
    -4(12(8,10)11)1-2-6(5)9/h
    1-3,9H,7H2,(H2,8,10,11);
    AVQFHKYAVVQYQO-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)N)N)O; Nc1cc(ccc1O)[S
    ](N)(=O)=O    		 3-azanyl-4-oxidanyl-benzenesulfonamide
    34184
    QB7    		 4 C29 H27 F O10 S2 InChI=1S/C29H27FO10S2/c1-
    37-19-10-15-11-24(17(31)4
    -6-26(33)34)41-22(15)13-2
    0(19)39-8-3-9-40-29-21(38
    -2)14-23-16(28(29)30)12-2
    5(42-23)18(32)5-7-27(35)3
    6/h10-14H,3-9H2,1-2H3,(H,
    33,34)(H,35,36);
    RIRVHDJGGWFHBP-UHFFFAOYSA-N    		 O=C(O)CCC(=O)c1sc2c(c1)cc(c(c2)OCCCOc4c(
    OC)cc3sc(C(=O)CCC(O)=O)cc3c4F)OC; COc1cc
    2cc(sc2cc1OCCCOc3c(F)c4cc(sc4cc3OC)C(=O)
    CCC(O)=O)C(=O)CCC(O)=O; COc1cc2cc(sc2cc1
    OCCCOc3c(cc4c(c3F)cc(s4)C(=O)CCC(=O)O)OC
    )C(=O)CCC(=O)O    		 4-[6-(3-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
    34185
    QB8
    CHEMBL2062563
    ZINC000084653914    		 2 C20 H17 N7 O InChI=1S/C20H17N7O/c1-12(
    28)23-16-3-2-13-6-7-26(17
    (13)8-16)18-9-19(24-15-4-
    5-15)27-20(25-18)14(10-21
    )11-22-27/h2-3,6-9,11,15,
    24H,4-5H2,1H3,(H,23,28);
    DVDLZLUKYIFIOR-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2ccn(c2c1)c3cc(n4c(n3)c(cn4)
    C#N)NC5CC5; CC(=O)Nc1ccc2ccn(c3cc(NC4CC4
    )n5ncc(C#N)c5n3)c2c1    		 ~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide
    34186
    QB9    		 2 C10 H12 N4 O3 S InChI=1S/C10H12N4O3S/c11-
    9-7(6-12-10(15)14-9)2-1-5
    -13-18(16,17)8-3-4-8/h6,8
    ,13H,3-5H2,(H3,11,12,14,1
    5);
    IMYCWWNWNOANBE-UHFFFAOYSA-N    		 NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CC2; C1
    CC1S(=O)(=O)NCC#CC2=CNC(=O)N=C2N    		 ~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopropanesulfonamide;
    N-(3-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)cyclopropanesulfonamide
    34187
    QBA    		 2 C29 H28 O10 S2 InChI=1S/C29H28O10S2/c1-3
    6-20-10-16-12-26(18(30)4-
    6-28(32)33)40-24(16)14-22
    (20)38-8-3-9-39-23-15-25-
    17(11-21(23)37-2)13-27(41
    -25)19(31)5-7-29(34)35/h1
    0-15H,3-9H2,1-2H3,(H,32,3
    3)(H,34,35);
    HFISEICXICVHGH-UHFFFAOYSA-N    		 COc1cc2cc(sc2cc1OCCCOc3cc4sc(cc4cc3OC)C(
    =O)CCC(O)=O)C(=O)CCC(O)=O; COc1cc2cc(sc2
    cc1OCCCOc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O
    )C(=O)CCC(=O)O; O=C(O)CCC(=O)c1cc2c(s1)c
    c(c(c2)OC)OCCCOc3c(cc4c(c3)sc(C(=O)CCC(O
    )=O)c4)OC    		 4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)
    34188
    QBB
    CHEMBL3355053    		 1 C16 H15 F N2 O InChI=1S/C16H15FN2O/c17-1
    4-4-1-12(2-5-14)16(20)19-
    15-6-3-11-7-8-18-10-13(11
    )9-15/h1-6,9,18H,7-8,10H2
    ,(H,19,20);
    PGZJYUJKVGSJFI-UHFFFAOYSA-N    		 Fc1ccc(cc1)C(=O)Nc2ccc3c(c2)CNCC3; c1cc(
    ccc1C(=O)Nc2ccc3c(c2)CNCC3)F; Fc1ccc(cc1
    )C(=O)Nc2ccc3CCNCc3c2    		 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
    34189
    QBC
    CHEMBL44789
    ZINC000000436635    		 5 C9 H7 Cl N2 InChI=1S/C9H7ClN2/c10-6-1
    -2-7-8(11)3-4-12-9(7)5-6/
    h1-5H,(H2,11,12);
    NDRZSRWMMUGOBP-UHFFFAOYSA-N    		 c1cc2c(ccnc2cc1Cl)N; Nc1ccnc2cc(Cl)ccc12
    ; Clc1cc2nccc(N)c2cc1    		 7-chloroquinolin-4-amine
    34190
    QBD    		 1 C29 H28 O8 S2 InChI=1S/C29H28O8S2/c1-36
    -19-10-16(20-15-27(39-25(
    20)14-19)22(31)7-9-29(34)
    35)4-3-5-17-12-24-18(11-2
    3(17)37-2)13-26(38-24)21(
    30)6-8-28(32)33/h10-15H,3
    -9H2,1-2H3,(H,32,33)(H,34
    ,35);
    FAUOOVCIHNKOFE-UHFFFAOYSA-N    		 COc1cc(CCCc2cc3sc(cc3cc2OC)C(=O)CCC(O)=O
    )c4cc(sc4c1)C(=O)CCC(O)=O; COc1cc(c2cc(s
    c2c1)C(=O)CCC(=O)O)CCCc3cc4c(cc3OC)cc(s4
    )C(=O)CCC(=O)O; OC(CCC(=O)c1sc2c(c1)cc(c
    (c2)CCCc4c3cc(C(CCC(=O)O)=O)sc3cc(c4)OC)
    OC)=O    		 4-(6-{3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
    34191
    QBE
    CHEMBL5283179    		 3 C20 H21 N7 O InChI=1S/C20H21N7O/c1-3-1
    9(28)25-16-8-15(5-4-12(16
    )2)23-17-9-18(24-14-6-7-1
    4)27-20(26-17)13(10-21)11
    -22-27/h4-5,8-9,11,14,24H
    ,3,6-7H2,1-2H3,(H,23,26)(
    H,25,28);
    YKDZIFFKQUNVHH-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2
    )ccc1C; CCC(=O)Nc1cc(ccc1C)Nc2cc(n3c(n2)
    c(cn3)C#N)NC4CC4    		 ~{N}-[5-[[3-cyano-7-(cyclopropylamino)-3~{H}-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]propanamide
    34192
    QBF
    CHEMBL3793371
    ZINC000002566016    		 4 C11 H16 O4 InChI=1S/C11H16O4/c1-14-9
    -6-8(4-3-5-12)7-10(15-2)1
    1(9)13/h6-7,12-13H,3-5H2,
    1-2H3;
    PHOPGVYKZWPIGA-UHFFFAOYSA-N    		 COc1cc(cc(c1O)OC)CCCO; COc1cc(CCCO)cc(OC
    )c1O    		 2,6-dimethoxy-4-(3-oxidanylpropyl)phenol;
    propanol syringol
    34193
    QBG    		 2 C28 H25 F O10 S2 InChI=1S/C28H25FO10S2/c1-
    36-18-12-21-14(10-23(40-2
    1)16(30)3-5-25(32)33)9-19
    (18)38-7-8-39-28-20(37-2)
    13-22-15(27(28)29)11-24(4
    1-22)17(31)4-6-26(34)35/h
    9-13H,3-8H2,1-2H3,(H,32,3
    3)(H,34,35);
    TYWKGFXEWNXHOE-UHFFFAOYSA-N    		 COc1cc2c(cc1OCCOc3c(cc4c(c3F)cc(s4)C(=O)
    CCC(=O)O)OC)cc(s2)C(=O)CCC(=O)O; COc1cc2
    sc(cc2cc1OCCOc3c(F)c4cc(sc4cc3OC)C(=O)CC
    C(O)=O)C(=O)CCC(O)=O; OC(=O)CCC(=O)c1sc2
    c(c1)cc(c(c2)OC)OCCOc4c(F)c3cc(C(=O)CCC(
    =O)O)sc3cc4OC    		 4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
    34194
    QBH
    CHEMBL1615184
    ZINC000064744194    		 3 C29 H40 N2 O6 S InChI=1S/C29H40N2O6S/c1-4
    -10-31-25(16-37-29(31)34)
    14-23-11-20(8-9-27(23)32)
    12-24-17-38(35,36)18-26(2
    8(24)33)30-15-21-6-5-7-22
    (13-21)19(2)3/h5-9,11,13,
    19,24-26,28,30,32-33H,4,1
    0,12,14-18H2,1-3H3/t24-,2
    5+,26+,28+/m1/s1;
    JYNDAPHZRSRSGI-KAHNYGAISA-N    		 CCCN1[C@H](COC1=O)Cc2cc(ccc2O)C[C@@H]3CS
    (=O)(=O)C[C@@H]([C@H]3O)NCc4cccc(c4)C(C)
    C; CCCN1[CH](COC1=O)Cc2cc(C[CH]3C[S](=O)
    (=O)C[CH](NCc4cccc(c4)C(C)C)[CH]3O)ccc2O
    ; CCCN1[C@H](COC1=O)Cc2cc(C[C@@H]3C[S](=
    O)(=O)C[C@H](NCc4cccc(c4)C(C)C)[C@H]3O)c
    cc2O; CCCN1C(COC1=O)Cc2cc(ccc2O)CC3CS(=O
    )(=O)CC(C3O)NCc4cccc(c4)C(C)C; O=S2(=O)C
    C(C(O)C(NCc1cccc(c1)C(C)C)C2)Cc3ccc(O)c(
    c3)CC4N(C(=O)OC4)CCC    		 (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one
    34195
    QBI    		 2 C12 H16 N4 O3 S InChI=1S/C12H16N4O3S/c13-
    11-9(8-14-12(17)16-11)4-3
    -7-15-20(18,19)10-5-1-2-6
    -10/h8,10,15H,1-2,5-7H2,(
    H3,13,14,16,17);
    NLRKPGXUNFPAJK-UHFFFAOYSA-N    		 NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CCCC2;
    C1CCC(C1)S(=O)(=O)NCC#CC2=CNC(=O)N=C2N    		 ~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopentanesulfonamide;
    N-(3-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)cyclopentanesulfonamide
    34196
    QBJ    		 1 C29 H26 O9 S2 InChI=1S/C29H26O9S2/c1-36
    -21-14-24-17(12-26(39-24)
    19(30)5-7-28(32)33)10-16(
    21)4-3-9-38-23-11-18-13-2
    7(20(31)6-8-29(34)35)40-2
    5(18)15-22(23)37-2/h3-4,1
    0-15H,5-9H2,1-2H3,(H,32,3
    3)(H,34,35)/b4-3-;
    UVEPEZVZXOBRFP-ARJAWSKDSA-N    		 COc1cc2c(cc1/C=C\COc3cc4cc(sc4cc3OC)C(=O
    )CCC(=O)O)cc(s2)C(=O)CCC(=O)O; COc1cc2sc
    (cc2cc1OC\C=C/c3cc4cc(sc4cc3OC)C(=O)CCC(
    O)=O)C(=O)CCC(O)=O; COc1cc2c(cc1C=CCOc3c
    c4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)C
    CC(=O)O; OC(CCC(=O)c1sc2c(c1)cc(c(c2)OC)
    OC[C@H]=[C@H]c4cc3cc(C(CCC(=O)O)=O)sc3cc
    4OC)=O; COc1cc2sc(cc2cc1OCC=Cc3cc4cc(sc4
    cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O    		 4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid
    34197
    QBK    		 24 C5 H2 N4 O2 S InChI=1S/C5H2N4O2S/c6-4-8
    -2(10)1-3(9-4)12-5(11)7-1
    /h(H2,6,8,10);
    AXABAVYDNQCEBU-UHFFFAOYSA-N    		 C12=NC(=O)SC1=NC(=NC2=O)N; NC1=NC(=O)C2=
    NC(=O)SC2=N1    		 5-azanyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione
    34198
    QBL    		 2 C24 H23 Cl N4 O2 S InChI=1S/C24H23ClN4O2S/c2
    5-15-8-14-2-1-7-28(16-11-
    26-12-16)23(14)19(9-15)18
    -5-6-27-20-10-17(32-24(18
    )20)13-29-21(30)3-4-22(29
    )31/h5-6,8-10,16,26H,1-4,
    7,11-13H2;
    JLINGJINOLLCFE-UHFFFAOYSA-N    		 Clc1cc2CCCN(C3CNC3)c2c(c1)c4ccnc5cc(CN6C
    (=O)CCC6=O)sc45; c1cnc2cc(sc2c1c3cc(cc4c
    3N(CCC4)C5CNC5)Cl)CN6C(=O)CCC6=O; Clc1cc
    (c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c2c(c1)CC
    CN2C1CNC1    		 1-({(7M)-7-[1-(azetidin-3-yl)-6-chloro-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione
    34199
    QBM
    ZINC000009304258    		 1 C7 H11 N3 O S InChI=1S/C7H11N3OS/c1-3-4
    -12-7-8-6(11)5(2)9-10-7/h
    3-4H2,1-2H3,(H,8,10,11);
    FDEFEFHFXLJEDB-UHFFFAOYSA-N    		 CCCSc1nnc(C)c(O)n1; CCCSc1nc(c(nn1)C)O;
    CCCSc1nnc(c(O)n1)C    		 6-methyl-3-(propylsulfanyl)-1,2,4-triazin-5-ol
    34200
    QBN
    CHEMBL4525767
    ZINC000001588900    		 2 C25 H27 N O InChI=1S/C25H27NO/c1-3-24
    (20-10-6-4-7-11-20)25(21-
    12-8-5-9-13-21)22-14-16-2
    3(17-15-22)27-19-18-26-2/
    h4-17,26H,3,18-19H2,1-2H3
    /b25-24-;
    NYDCDZSEEAUOHN-IZHYLOQSSA-N    		 CCC(\c1ccccc1)=C(/c2ccccc2)c3ccc(OCCNC)c
    c3; CCC(=C(c1ccccc1)c2ccc(cc2)OCCNC)c3cc
    ccc3; CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCNC
    )/c3ccccc3; CCC(c1ccccc1)=C(c2ccccc2)c3c
    cc(OCCNC)cc3    		 2-[4-[(~{Z})-1,2-diphenylbut-1-enyl]phenoxy]-~{N}-methyl-ethanamine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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