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  • Click # to view 2D diagram of the ligand.
  • 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
    8201
    6OE    		 17 C17 H34 N O8 P InChI=1S/C17H34NO8P/c1-3-
    5-7-9-16(19)23-13-15(26-1
    7(20)10-8-6-4-2)14-25-27(
    21,22)24-12-11-18/h15H,3-
    14,18H2,1-2H3,(H,21,22)/t
    15-/m0/s1;
    PELYUHWUVHDSSU-HNNXBMFYSA-N    		 CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=
    O)CCCCC; CCCCCC(=O)OC[CH](CO[P](O)(=O)OC
    CN)OC(=O)CCCCC; NCCOP(=O)(O)OCC(COC(CCCC
    C)=O)OC(CCCCC)=O; CCCCCC(=O)OCC(COP(=O)(
    O)OCCN)OC(=O)CCCCC; CCCCCC(=O)OC[C@@H](C
    OP(=O)(O)OCCN)OC(=O)CCCCC    		 (2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
    8202
    6OG
    CHEMBL1230511    		 3 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-2
    1-10-8-9(14-11(12)15-10)1
    6(4-13-8)7-2-5(17)6(23-7)
    3-22-24(18,19)20/h4-7,17H
    ,2-3H2,1H3,(H2,12,14,15)(
    H2,18,19,20)/t5-,6+,7+/m0
    /s1;
    GFRAHVJOXXMIDI-RRKCRQDMSA-N    		 COc1nc(N)nc2n(cnc12)[C@H]3C[C@H](O)[C@@H
    ](CO[P](O)(O)=O)O3; COc1c2c(nc(n1)N)n(cn
    2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O;
    COc1nc(N)nc2n(cnc12)[CH]3C[CH](O)[CH](CO
    [P](O)(O)=O)O3; COc1c2c(nc(n1)N)n(cn2)C3
    CC(C(O3)COP(=O)(O)O)O; O=P(O)(O)OCC3OC(n
    2cnc1c2nc(nc1OC)N)CC3O    		 6-O-METHYL GUANOSINE-5'-MONOPHOSPHATE
    8203
    6OH    		 7 C6 H6 O4 InChI=1S/C6H6O4/c7-4-2-1-
    3-5(8)6(9)10/h1-4,8H,(H,9
    ,10)/b2-1+,5-3+;
    KGLCZTRXNNGESL-NRNIAZNESA-N    		 C(=CC=O)C=C(C(=O)O)O; C(=C/C=O)\C=C(/C(=
    O)O)\O; OC(=O)C(O)=CC=CC=O; O=C(O)C(/O)=
    C\C=C\C=O; OC(=O)C(\O)=C/C=C/C=O    		 (2E,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
    8204
    6OI    		 2 C7 H16 N2 O7 S InChI=1S/C7H16N2O7S/c8-4(
    7(11)12)1-2-6(10)5(9)3-16
    -17(13,14)15/h4-6,10H,1-3
    ,8-9H2,(H,11,12)(H,13,14,
    15)/t4-,5-,6-/m0/s1;
    BPMKRAHMRLMOPA-ZLUOBGJFSA-N    		 N[C@@H](CO[S](O)(=O)=O)[C@@H](O)CC[C@H](
    N)C(O)=O; C(C[C@@H](C(=O)O)N)[C@@H]([C@H
    ](COS(=O)(=O)O)N)O; N[CH](CO[S](O)(=O)=O
    )[CH](O)CC[CH](N)C(O)=O; C(CC(C(=O)O)N)C
    (C(COS(=O)(=O)O)N)O    		 (2S,5S,6S)-2,6-bis(azanyl)-5-oxidanyl-7-sulfooxy-heptanoic acid
    8205
    6OJ
    ZINC000028540147    		 2 C12 H10 Cl2 N2 O InChI=1S/C12H10Cl2N2O/c1-
    16-10-6(2-3-8(13)9(10)14)
    7-4-5-15-12(17)11(7)16/h2
    -3H,4-5H2,1H3,(H,15,17);
    MYIBLDZPAOEFTB-UHFFFAOYSA-N    		 Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NCC3; Cn1c2C
    (=O)NCCc2c3ccc(Cl)c(Cl)c13; Clc1ccc2c(c1
    Cl)n(c3c2CCNC3=O)C    		 7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one;
    Dihydro-Bauerine C
    8206
    6OK
    CHEMBL4435900
    ZINC000584904832    		 1 C19 H20 N6 O2 InChI=1S/C19H20N6O2/c20-1
    8-22-14-10-16-15(9-13(14)
    17(27)25-18)23-19(24-16)2
    1-7-5-11-1-3-12(4-2-11)6-
    8-26/h1-4,9-10,26H,5-8H2,
    (H2,21,23,24)(H3,20,22,25
    ,27);
    RGCYFFRYXJGABS-UHFFFAOYSA-N    		 c1cc(ccc1CCNc2[nH]c3cc4c(cc3n2)N=C(NC4=O
    )N)CCO; NC1=Nc2cc3nc(NCCc4ccc(CCO)cc4)[n
    H]c3cc2C(=O)N1; c1c4c(cc2c1nc(n2)NCCc3cc
    c(cc3)CCO)N=C(NC4=O)N    		 6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    8207
    6OL
    CHEMBL4097463    		 0 C H5 As O2 InChI=1S/CH5AsO2/c1-2(3)4
    /h3-4H,1H3;
    OXBIRPQQKCQWGV-UHFFFAOYSA-N    		 C[As](O)O methylarsonous acid
    8208
    6OM
    ZINC000014590627    		 2 C5 H10 O2 InChI=1S/C5H10O2/c1-5(4-7
    )2-3-6/h2,6-7H,3-4H2,1H3/
    b5-2-;
    FLXLJBCLEUWWCG-DJWKRKHSSA-N    		 CC(CO)=CCO; C/C(=C/CO)/CO; CC(=CCO)CO; C
    /C(CO)=C/CO; C(/CO)(=C/CO)C    		 (2Z)-2-methylbut-2-ene-1,4-diol
    8209
    6ON    		 2 C54 H66 Cl2 N10 O9 S2 InChI=1S/C54H66Cl2N10O9S2
    /c1-33-35(3)76-53-47(33)4
    9(39-7-11-41(55)12-8-39)5
    9-43(51-63-61-37(5)65(51)
    53)31-45(67)57-15-17-69-1
    9-21-71-23-25-73-27-29-75
    -30-28-74-26-24-72-22-20-
    70-18-16-58-46(68)32-44-5
    2-64-62-38(6)66(52)54-48(
    34(2)36(4)77-54)50(60-44)
    40-9-13-42(56)14-10-40/h7
    -14,43-44H,15-32H2,1-6H3,
    (H,57,67)(H,58,68)/t43-,4
    4-/m0/s1;
    JNSLBXJNVHYNNW-CXNSMIOJSA-N    		 Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCOC
    COCCOCCOCCOCCOCCOCCNC(=O)CC4c5nnc(n5-c6c
    (c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)c8ccc(c
    c8)Cl)C; Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCO
    CCOCCOCCOCCOCCOCCOCCNC(=O)C[CH]4N=C(c5cc
    c(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8
    ccc(Cl)cc8)c2c1C; Cc1c(sc-2c1C(=N[C@H](c
    3n2c(nn3)C)CC(=O)NCCOCCOCCOCCOCCOCCOCCOC
    CNC(=O)C[C@H]4c5nnc(n5-c6c(c(c(s6)C)C)C(
    =N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C; Cc1sc
    2n3c(C)nnc3[C@H](CC(=O)NCCOCCOCCOCCOCCOC
    COCCOCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c6
    c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)
    c2c1C    		 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide
    8210
    6OO    		 0 C10 H16 N3 O7 P S InChI=1S/C10H16N3O7PS/c1-
    18-8-7(14)5(4-19-21(16,17
    )22)20-9(8)13-3-2-6(11)12
    -10(13)15/h2-3,5,7-9,14H,
    4H2,1H3,(H2,11,12,15)(H2,
    16,17,22)/t5-,7-,8-,9-/m1
    /s1;
    JKIZWHJBBPPNBB-ZOQUXTDFSA-N    		 CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2
    =O)N)COP(=O)(O)S)O; CO[CH]1[CH](O)[CH](C
    O[P](O)(S)=O)O[CH]1N2C=CC(=NC2=O)N; CO[C
    @@H]1[C@H](O)[C@@H](CO[P](O)(S)=O)O[C@H]
    1N2C=CC(=NC2=O)N; COC1C(C(OC1N2C=CC(=NC2
    =O)N)COP(=O)(O)S)O    		 2'-O-methyl-5'-O-thiophosphonocytidine
    8211
    6OP
    ZINC000584904744    		 0 C14 H21 N2 O9 P InChI=1S/C14H21N2O9P/c1-8
    -7-16(14(19)15-12(8)18)13
    -11(24-5-4-23-2)10(17)9(2
    5-13)3-6-26(20,21)22/h3,6
    -7,9-11,13,17H,4-5H2,1-2H
    3,(H,15,18,19)(H2,20,21,2
    2)/b6-3+/t9-,10-,11-,13-/
    m1/s1;
    MIWMWNWNEZHLGC-PSDJLLRUSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C
    @H](O2)/C=C/P(=O)(O)O)O)OCCOC; COCCO[C@@
    H]1[C@H](O)[C@H](O[C@H]1N2C=C(C)C(=O)NC2
    =O)/C=C/[P](O)(O)=O; P(O)(O)(=O)C=[C@H]C
    1C(O)C(OCCOC)C(O1)N2C=C(C(NC2=O)=O)C; CC
    1=CN(C(=O)NC1=O)C2C(C(C(O2)C=CP(=O)(O)O)
    O)OCCOC; COCCO[CH]1[CH](O)[CH](O[CH]1N2C
    =C(C)C(=O)NC2=O)C=C[P](O)(O)=O    		 1-[(5E)-5,6-dideoxy-2-O-(2-methoxyethyl)-6-phosphono-beta-D-ribo-hex-5-enofuranosyl]-5-methylpyrimidine-2,4(1H,3H)-dione
    8212
    6OQ
    ZINC000584904740    		 2 C6 H10 B N InChI=1S/C6H10BN/c1-2-7-5
    -3-4-6-8-7/h3-6,8H,2H2,1H
    3;
    LWNVLMFFYVOFEQ-UHFFFAOYSA-N    		 B1(C=CC=CN1)CC; CCB1NC=CC=C1 2-ethyl-1,2-dihydro-1,2-azaborinine
    8213
    6OR
    ZINC000001737176    		 2 C6 H4 Cl2 O4 S InChI=1S/C6H4Cl2O4S/c7-4-
    1-3(13(10,11)12)2-5(8)6(4
    )9/h1-2,9H,(H,10,11,12);
    PGDCAFRJYQICAY-UHFFFAOYSA-N    		 Oc1c(Cl)cc(cc1Cl)[S](O)(=O)=O; c1c(c(c(c
    c1S(O)(=O)=O)Cl)O)Cl; c1c(cc(c(c1Cl)O)Cl
    )S(=O)(=O)O    		 3,5-dichloro-4-hydroxybenzene-1-sulfonic acid
    8214
    6OS
    CHEMBL8771
    ZINC000003832328    		 4 C11 H13 N5 O3 InChI=1S/C11H13N5O3/c12-1
    0-7-11(14-3-13-10)16(4-15
    -7)6-1-5(2-17)8(18)9(6)19
    /h1,3-4,6,8-9,17-19H,2H2,
    (H2,12,13,14)/t6-,8-,9+/m
    1/s1;
    XUGWUUDOWNZAGW-VDAHYXPESA-N    		 Nc1ncnc2n(cnc12)[CH]3C=C(CO)[CH](O)[CH]3
    O; Nc1ncnc2n(cnc12)[C@@H]3C=C(CO)[C@@H](
    O)[C@H]3O; c1nc2c(c(n1)N)ncn2C3C(C(O)C(=
    C3)CO)O; c1nc(c2c(n1)n(cn2)[C@@H]3C=C([C
    @H]([C@H]3O)O)CO)N; c1nc(c2c(n1)n(cn2)C3
    C=C(C(C3O)O)CO)N    		 Neplanocin-A;
    (1S,2R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
    8215
    6OT
    CHEMBL3988825
    ZINC000000090873    		 2 C6 H5 Cl2 N O2 S InChI=1S/C6H5Cl2NO2S/c7-4
    -1-5(8)3-6(2-4)12(9,10)11
    /h1-3H,(H2,9,10,11);
    AHNOVNYOUPQVRX-UHFFFAOYSA-N    		 NS(c1cc(cc(c1)Cl)Cl)(=O)=O; N[S](=O)(=O)
    c1cc(Cl)cc(Cl)c1; c1c(cc(cc1Cl)Cl)S(=O)(
    =O)N    		 3,5-dichlorobenzene-1-sulfonamide
    8216
    6OU
    ZINC000008437520    		 375 C39 H76 N O8 P InChI=1S/C39H76NO8P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-39(42)48
    -37(36-47-49(43,44)46-34-
    33-40)35-45-38(41)31-29-2
    7-25-23-21-19-16-14-12-10
    -8-6-4-2/h17-18,37H,3-16,
    19-36,40H2,1-2H3,(H,43,44
    )/b18-17-/t37-/m1/s1;
    FHQVHHIBKUMWTI-OTMQOFQLSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)
    OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC; CCCCCCC
    CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=
    O)CCCCCCC/C=C\CCCCCCCC; CCCCCCCCCCCCCCCC
    (=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCC
    CC=CCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OCC(CO
    P(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC    		 [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
    8217
    6OV
    CHEMBL4448453    		 1 C22 H33 N5 O2 InChI=1S/C22H33N5O2/c23-1
    8(13-15-5-2-1-3-6-15)22(2
    9)27-12-4-7-19(27)21(28)2
    6-14-16-8-10-17(11-9-16)2
    0(24)25/h8-11,15,18-19H,1
    -7,12-14,23H2,(H3,24,25)(
    H,26,28)/t18-,19+/m1/s1;
    MYWRJUDCBHMGKP-MOPGFXCFSA-N    		 c1cc(ccc1CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)
    N)C(=N)N; [H]/N=C(\c1ccc(cc1)CNC(=O)[C@@
    H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N)/N; N[C@
    H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cc
    c(cc3)C(N)=N; C3CCCC(CC(C(N1CCCC1C(NCc2c
    cc(cc2)C(N)=[N@H])=O)=O)N)C3; N[CH](CC1C
    CCCC1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(
    N)=N    		 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide
    8218
    6OW
    CHEMBL4785476
    ZINC000102999091    		 1 C12 H12 N4 InChI=1S/C12H12N4/c1-8-4-
    6-16-11(7-8)14-9(2)12(16)
    10-3-5-13-15-10/h3-7H,1-2
    H3,(H,13,15);
    ZNRUSTFXUSPVPD-UHFFFAOYSA-N    		 c2(nc1cc(C)ccn1c2c3ccnn3)C; Cc1ccn2c(c1)
    nc(C)c2c3[nH]ncc3; Cc1ccn2c(c1)nc(c2c3cc
    n[nH]3)C    		 2,7-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine
    8219
    6OX
    CHEMBL3945199
    ZINC000114579260    		 4 C29 H28 Cl2 F2 N2 O4 S InChI=1S/C29H28Cl2F2N2O4S
    /c1-28(2,26-19(30)7-6-8-2
    0(26)31)27-34-25(29(3,4)3
    7)14-35(27)23-10-9-16(11-
    22(23)33)17-12-21(32)18(1
    5-36)24(13-17)40(5,38)39/
    h6-14,36-37H,15H2,1-5H3;
    HNAJDMYOTDNOBK-UHFFFAOYSA-N    		 CC(C)(c1cn(c(n1)C(C)(C)c2c(cccc2Cl)Cl)c3
    ccc(cc3F)c4cc(c(c(c4)S(=O)(=O)C)CO)F)O;
    CC(C)(O)c1cn(c2ccc(cc2F)c3cc(F)c(CO)c(c3
    )[S](C)(=O)=O)c(n1)C(C)(C)c4c(Cl)cccc4Cl    		 2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl] phenyl]imidazol-4-yl]propan-2-ol;
    BMS-852927
    8220
    6OY
    ZINC000584904884    		 1 C32 H43 N5 O7 InChI=1S/C32H43N5O7/c1-5-
    43-27(38)12-11-24(16-22-1
    3-14-33-29(22)39)34-31(41
    )26-17-23(21-9-7-6-8-10-2
    1)18-37(26)32(42)28(19(2)
    3)35-30(40)25-15-20(4)44-
    36-25/h6-10,15,19,22-24,2
    6,28H,5,11-14,16-18H2,1-4
    H3,(H,33,39)(H,34,41)(H,3
    5,40)/t22-,23+,24+,26-,28
    -/m0/s1;
    VXYKULSXGSKGQQ-OSKYGDQXSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)c3cc(C)
    on3)C(C)C)c4ccccc4; CCOC(=O)CCC(CC1CCNC1
    =O)NC(=O)C2CC(CN2C(=O)C(C(C)C)NC(=O)c3cc
    (on3)C)c4ccccc4; CCOC(=O)CC[C@H](C[C@@H]
    1CCNC1=O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@
    H](C(C)C)NC(=O)c3cc(on3)C)c4ccccc4; CCOC
    (=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2C[CH
    ](CN2C(=O)[CH](NC(=O)c3cc(C)on3)C(C)C)c4
    ccccc4; CCOC(=O)CCC(NC(=O)C1N(CC(C1)c2cc
    ccc2)C(=O)C(NC(=O)c3noc(c3)C)C(C)C)CC4CC
    NC4=O    		 ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
    8221
    6OZ
    CHEMBL4793611
    ZINC000584904693    		 3 C17 H19 N3 S InChI=1S/C17H19N3S/c1-11-
    16(21-12(2)18-11)14-10-15
    (20-19-14)17(3,4)13-8-6-5
    -7-9-13/h5-10H,1-4H3,(H,1
    9,20);
    FAEGQXWWILYIST-UHFFFAOYSA-N    		 Cc1sc(c2[nH]nc(c2)C(C)(C)c3ccccc3)c(C)n1
    ; Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)(C)c3cccc
    c3; c1(ccccc1)C(c2nnc(c2)c3c(C)nc(C)s3)(
    C)C    		 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole
    8222
    6P0
    ZINC000584904997    		 4 C18 H20 N4 O InChI=1S/C18H20N4O/c1-12-
    15(11-22(2)21-12)16-10-17
    (20-19-16)18(8-9-18)13-4-
    6-14(23-3)7-5-13/h4-7,10-
    11H,8-9H2,1-3H3,(H,19,20);
    ZLBUFDZQBDNLRH-UHFFFAOYSA-N    		 Cc1c(cn(n1)C)c2cc(n[nH]2)C3(CC3)c4ccc(cc
    4)OC; COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4c
    n(C)nc4C; C1C(C1)(c3cc(c2cn(nc2C)C)nn3)c
    4ccc(cc4)OC    		 5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole
    8223
    6P1
    CHEMBL4794007
    ZINC000584904663    		 2 C17 H19 N3 O S InChI=1S/C17H19N3OS/c1-10
    (13-5-7-14(21-4)8-6-13)15
    -9-16(20-19-15)17-11(2)18
    -12(3)22-17/h5-10H,1-4H3,
    (H,19,20)/t10-/m1/s1;
    ABGBHHDSOIOYML-SNVBAGLBSA-N    		 Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)c3ccc(cc3)O
    C; Cc1c(sc(n1)C)c2cc(n[nH]2)[C@H](C)c3cc
    c(cc3)OC; COc1ccc(cc1)[C@@H](C)c2cc([nH]
    n2)c3sc(C)nc3C; COc1ccc(cc1)[CH](C)c2cc(
    [nH]n2)c3sc(C)nc3C; c1(sc(c(C)n1)c3nnc(C
    (C)c2ccc(cc2)OC)c3)C    		 5-{3-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
    8224
    6P2
    CHEMBL4755152
    ZINC000584904761    		 6 C18 H19 N3 O S InChI=1S/C18H19N3OS/c1-11
    -17(23-12(2)19-11)15-10-1
    6(21-20-15)18(8-9-18)13-4
    -6-14(22-3)7-5-13/h4-7,10
    H,8-9H2,1-3H3,(H,20,21);
    ONGUVGXZNLWDHM-UHFFFAOYSA-N    		 Cc1c(sc(n1)C)c2cc(n[nH]2)C3(CC3)c4ccc(cc
    4)OC; COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4s
    c(C)nc4C; C2C(c1ccc(OC)cc1)(C2)c4cc(c3sc
    (nc3C)C)nn4    		 5-{3-[1-(4-methoxyphenyl)cyclopropyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
    8225
    6P3
    CHEMBL2316892
    ZINC000002506130    		 9 C12 H9 N O2 InChI=1S/C12H9NO2/c14-12(
    15)10-6-7-11(13-8-10)9-4-
    2-1-3-5-9/h1-8H,(H,14,15);
    DLFLQXUYRFIFOK-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cn2)C(=O)O; OC(=O)c1ccc(
    nc1)c2ccccc2; O=C(O)c2cnc(c1ccccc1)cc2    		 6-phenylpyridine-3-carboxylic acid
    8226
    6P4
    CHEMBL4782173
    ZINC000006694406    		 1 C12 H12 N4 InChI=1S/C12H12N4/c1-8-3-
    4-11-14-9(2)12(16(11)7-8)
    10-5-6-13-15-10/h3-7H,1-2
    H3,(H,13,15);
    FLABUTFVIDAMFH-UHFFFAOYSA-N    		 Cc1ccc2nc(c(n2c1)c3ccn[nH]3)C; Cc1ccc2nc
    (C)c(n2c1)c3[nH]ncc3; c1cnnc1c3n2cc(ccc2
    nc3C)C    		 2,6-dimethyl-3-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridine
    8227
    6P5
    CHEMBL4756395
    ZINC000043798966    		 2 C14 H13 N3 S InChI=1S/C14H13N3S/c1-9-3
    -5-11(6-4-9)14-16-10(2)13
    (18-14)12-7-8-15-17-12/h3
    -8H,1-2H3,(H,15,17);
    OWUYIJUAGSAJFL-UHFFFAOYSA-N    		 c1(ccc(cc1)C)c2sc(c(C)n2)c3ccnn3; Cc1ccc
    (cc1)c2sc(c3[nH]ncc3)c(C)n2; Cc1ccc(cc1)
    c2nc(c(s2)c3ccn[nH]3)C    		 4-methyl-2-(4-methylphenyl)-5-(1H-pyrazol-5-yl)-1,3-thiazole
    8228
    6P6
    ZINC000584904806    		 1 C16 H13 N3 O InChI=1S/C16H13N3O/c1-11(
    20)12-7-8-14-15(9-12)17-1
    0-18-16(14)19-13-5-3-2-4-
    6-13/h2-10H,1H3,(H,17,18,
    19);
    PJPNKKKIJHLRQY-UHFFFAOYSA-N    		 CC(=O)c1ccc2c(c1)ncnc2Nc3ccccc3; CC(=O)c
    1ccc2c(Nc3ccccc3)ncnc2c1    		 1-(4-phenylazanylquinazolin-7-yl)ethanone
    8229
    6P8
    ZINC000584904947    		 1 C16 H14 N4 O InChI=1S/C16H14N4O/c1-11(
    21)19-13-7-8-14-15(9-13)1
    7-10-18-16(14)20-12-5-3-2
    -4-6-12/h2-10H,1H3,(H,19,
    21)(H,17,18,20);
    YGGWNWGVYREPPF-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2c(c1)ncnc2Nc3ccccc3; CC(=O)
    Nc1ccc2c(Nc3ccccc3)ncnc2c1    		 ~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide
    8230
    6P9    		 2 C36 H51 N5 O2 InChI=1S/C36H51N5O2/c42-3
    5(40-24-14-29(15-25-40)12
    -22-38-18-4-5-19-38)31-10
    -11-33(34(28-31)37-32-8-2
    -1-3-9-32)36(43)41-26-16-
    30(17-27-41)13-23-39-20-6
    -7-21-39/h1-3,8-11,28-30,
    37H,4-7,12-27H2;
    MJSAAVJPPGYWEY-UHFFFAOYSA-N    		 C1CC(CCN1C(=O)c5c(Nc2ccccc2)cc(C(=O)N4CC
    C(CCN3CCCC3)CC4)cc5)CCN6CCCC6; c1ccc(cc1
    )Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O
    )N5CCC(CC5)CCN6CCCC6; O=C(N1CC[CH](CCN2C
    CCC2)CC1)c3ccc(C(=O)N4CC[CH](CCN5CCCC5)C
    C4)c(Nc6ccccc6)c3; O=C(N1CC[C@H](CCN2CCC
    C2)CC1)c3ccc(C(=O)N4CC[C@H](CCN5CCCC5)CC
    4)c(Nc6ccccc6)c3    		 [2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methanone)
    8231
    6PB    		 1 C11 H8 Br N5 InChI=1S/C11H8BrN5/c12-7-
    3-1-2-6(4-7)8-9-10(15-5-1
    4-9)17-11(13)16-8/h1-5H,(
    H3,13,14,15,16,17);
    OBKRZWFDMHKSFJ-UHFFFAOYSA-N    		 c1cc(cc(c1)Br)c2c3c(nc[nH]3)nc(n2)N; Brc
    3cccc(c1nc(nc2ncnc12)N)c3; Nc1nc2nc[nH]c
    2c(n1)c3cccc(Br)c3    		 6-(3-bromophenyl)-7H-purin-2-amine
    8232
    6PC
    CHEMBL72628
    DB05483
    ZINC000000039905    		 41 C6 H5 N O2 InChI=1S/C6H5NO2/c8-6(9)5
    -3-1-2-4-7-5/h1-4H,(H,8,9
    );
    SIOXPEMLGUPBBT-UHFFFAOYSA-N    		 c1ccnc(c1)C(=O)O; O=C(O)c1ncccc1; OC(=O)
    c1ccccn1    		 PYRIDINE-2-CARBOXYLIC ACID;
    PICOLINIC ACID
    8233
    6PD
    CHEMBL4476514    		 2 C41 H60 N6 O3 InChI=1S/C41H60N6O3/c48-4
    0(46-27-15-33(16-28-46)13
    -25-43-19-1-2-20-43)35-7-
    12-38(41(49)47-29-17-34(1
    8-30-47)14-26-44-21-3-4-2
    2-44)39(31-35)42-36-8-10-
    37(11-9-36)50-32-45-23-5-
    6-24-45/h7-12,31,33-34,42
    H,1-6,13-30,32H2;
    LPCWQWNRCGWRFC-UHFFFAOYSA-N    		 O=C(N1CC[C@H](CCN2CCCC2)CC1)c3ccc(C(=O)N
    4CC[C@@H](CCN5CCCC5)CC4)c(Nc6ccc(OCN7CCC
    C7)cc6)c3; O=C(N1CC[CH](CCN2CCCC2)CC1)c3
    ccc(C(=O)N4CC[CH](CCN5CCCC5)CC4)c(Nc6ccc
    (OCN7CCCC7)cc6)c3; c1cc(ccc1Nc2cc(ccc2C(
    =O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CC
    N6CCCC6)OCN7CCCC7    		 [4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]-[4-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]carbonyl-3-[[4-(pyrrolidin-1-ylmethoxy)phenyl]amino]phenyl]methanone
    8234
    6PE    		 0 C17 H33 N O8 P InChI=1S/C17H34NO8P/c1-3-
    5-7-9-16(19)23-13-15(26-1
    7(20)10-8-6-4-2)14-25-27(
    21,22)24-12-11-18/h15H,3-
    14,18H2,1-2H3,(H,21,22)/p
    -1/t15-/m1/s1;
    PELYUHWUVHDSSU-OAHLLOKOSA-M    		 CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCCN)O
    C(=O)CCCCC; CCCCCC(=O)OC[C@H](CO[P]([O-]
    )(=O)OCCN)OC(=O)CCCCC; O=C(OCC(OC(=O)CCC
    CC)COP([O-])(=O)OCCN)CCCCC; CCCCCC(=O)OC
    [CH](CO[P]([O-])(=O)OCCN)OC(=O)CCCCC; CC
    CCCC(=O)OCC(COP(=O)([O-])OCCN)OC(=O)CCCC
    C    		 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
    8235
    6PF
    ZINC000584904680    		 1 C21 H24 N4 O6 S InChI=1S/C21H24N4O6S/c1-2
    9-21-19(24-32(2,27)28)9-1
    5(10-22-21)14-7-16-12-31-
    13-17(16)18(8-14)23-20(26
    )11-25-3-5-30-6-4-25/h7-1
    0,12-13,24H,3-6,11H2,1-2H
    3,(H,23,26);
    BZDMXCRKVCKVEV-UHFFFAOYSA-N    		 COc1ncc(cc1N[S](C)(=O)=O)c2cc(NC(=O)CN3C
    COCC3)c4cocc4c2; COc1c(cc(cn1)c2cc3cocc3
    c(c2)NC(=O)CN4CCOCC4)NS(=O)(=O)C    		 N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide
    8236
    6PG
    CHEMBL1230513
    DB02076
    ZINC000001532623    		 48 C6 H13 O10 P InChI=1S/C6H13O10P/c7-2(1
    -16-17(13,14)15)3(8)4(9)5
    (10)6(11)12/h2-5,7-10H,1H
    2,(H,11,12)(H2,13,14,15)/
    t2-,3-,4+,5-/m1/s1;
    BIRSGZKFKXLSJQ-SQOUGZDYSA-N    		 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C
    @@H](O)C(O)=O; C([C@H]([C@H]([C@@H]([C@H
    ](C(=O)O)O)O)O)O)OP(=O)(O)O; O=P(O)(O)OC
    C(O)C(O)C(O)C(O)C(=O)O; C(C(C(C(C(C(=O)O
    )O)O)O)O)OP(=O)(O)O; O[CH](CO[P](O)(O)=O
    )[CH](O)[CH](O)[CH](O)C(O)=O    		 6-PHOSPHOGLUCONIC ACID
    8237
    6PH
    ZINC000058633411    		 0 C31 H61 O8 P InChI=1S/C31H61O8P/c1-3-5
    -7-9-11-13-15-16-18-20-22
    -24-26-31(33)39-29(28-38-
    40(34,35)36)27-37-30(32)2
    5-23-21-19-17-14-12-10-8-
    6-4-2/h29H,3-28H2,1-2H3,(
    H2,34,35,36)/t29-/m1/s1;
    UOOPRMYYAWVCCZ-GDLZYMKVSA-N    		 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC
    C)COP(=O)(O)O; CCCCCCCCCCCCCCC(=O)O[C@H]
    (COC(=O)CCCCCCCCCCCC)CO[P](O)(O)=O; CCCC
    CCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCC
    )CO[P](O)(O)=O; O=P(O)(OCC(OC(=O)CCCCCCC
    CCCCCCC)COC(=O)CCCCCCCCCCCC)O; CCCCCCCCC
    CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP
    (=O)(O)O    		 (1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate;
    PHOSPHATIDIC ACID
    8238
    6PJ    		 3 C50 H65 N3 O16 S4 InChI=1S/C50H65N3O16S4/c1
    -7-24-67-26-28-69-29-27-6
    8-25-14-22-51-46(54)17-12
    -13-23-53-41-21-19-37-39(
    31-35(71(58,59)60)33-43(3
    7)73(64,65)66)48(41)50(5,
    6)45(53)16-11-9-10-15-44-
    49(3,4)47-38-30-34(70(55,
    56)57)32-42(72(61,62)63)3
    6(38)18-20-40(47)52(44)8-
    2/h9,11,15-16,18-21,30-33
    H,7-8,10,12-14,17,22-29H2
    ,1-6H3,(H,51,54)(H,55,56,
    57)(H,58,59,60)(H,61,62,6
    3)(H,64,65,66)/b11-9-,44-
    15+,45-16-;
    ZUDVNXAIDCSDCG-HWRGAIJTSA-N    		 CCCOCCOCCOCCCNC(=O)CCCCN\1c2ccc3c(cc(cc3
    [S](O)(=O)=O)[S](O)(=O)=O)c2C(C)(C)C\1=C
    /C=C\C\C=C4\N(CC)c5ccc6c(cc(cc6[S](O)(=O
    )=O)[S](O)(=O)=O)c5C4(C)C; CCCOCCOCCOCCC
    NC(=O)CCCCN1c2ccc3c(c2C(C1=CC=CCC=C4C(c5
    c(ccc6c5cc(cc6S(=O)(=O)O)S(=O)(=O)O)N4CC
    )(C)C)(C)C)cc(cc3S(=O)(=O)O)S(=O)(=O)O;
    CCCOCCOCCOCCCNC(=O)CCCCN\1c2ccc3c(c2C(/C
    1=C/C=C\C/C=C/4\C(c5c(ccc6c5cc(cc6S(=O)(
    =O)O)S(=O)(=O)O)N4CC)(C)C)(C)C)cc(cc3S(=
    O)(=O)O)S(=O)(=O)O; CCCOCCOCCOCCCNC(=O)C
    CCCN1c2ccc3c(cc(cc3[S](O)(=O)=O)[S](O)(=
    O)=O)c2C(C)(C)C1=CC=CCC=C4N(CC)c5ccc6c(c
    c(cc6[S](O)(=O)=O)[S](O)(=O)=O)c5C4(C)C    		 CY5.5-PEG2
    8239
    6PK
    CHEMBL4238121
    ZINC000138128932    		 1 C27 H31 N5 O5 S InChI=1S/C27H31N5O5S/c28-
    26(29)23-13-11-20(12-14-2
    3)15-30-25(33)16-31-27(34
    )24(18-37-17-21-7-3-1-4-8
    -21)32-38(35,36)19-22-9-5
    -2-6-10-22/h1-14,24,32H,1
    5-19H2,(H3,28,29)(H,30,33
    )(H,31,34)/t24-/m1/s1;
    RXJPCNAPBKYKMA-XMMPIXPASA-N    		 c1ccc(cc1)COCC(C(=O)NCC(=O)NCc2ccc(cc2)C
    (=N)N)NS(=O)(=O)Cc3ccccc3; NC(=N)c1ccc(C
    NC(=O)CNC(=O)[CH](COCc2ccccc2)N[S](=O)(=
    O)Cc3ccccc3)cc1; NC(=N)c1ccc(CNC(=O)CNC(
    =O)[C@@H](COCc2ccccc2)N[S](=O)(=O)Cc3ccc
    cc3)cc1; c3ccc(CS(=O)(NC(C(=O)NCC(NCc1cc
    c(\C(=N)N)cc1)=O)COCc2ccccc2)=O)cc3; [H]
    /N=C(\c1ccc(cc1)CNC(=O)CNC(=O)[C@@H](COC
    c2ccccc2)NS(=O)(=O)Cc3ccccc3)/N    		 O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide
    8240
    6PL
    ZINC000032792138    		 0 C42 H85 N O8 P InChI=1S/C42H84NO8P/c1-6-
    8-10-12-14-16-18-20-21-23
    -25-27-29-31-33-35-42(45)
    51-40(39-50-52(46,47)49-3
    7-36-43(3,4)5)38-48-41(44
    )34-32-30-28-26-24-22-19-
    17-15-13-11-9-7-2/h40H,6-
    39H2,1-5H3/p+1/t40-/m1/s1;
    PZNPLUBHRSSFHT-RRHRGVEJSA-O    		 CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC
    CCCCCCCCCCC)CO[P@](O)(=O)OCC[N+](C)(C)C;
    CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC
    CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C; CCCCC
    CCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC
    CCCCC)CO[P](O)(=O)OCC[N+](C)(C)C; CCCCCC
    CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC
    CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C; O=C(
    OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[
    N+](C)(C)C)O)CCCCCCCCCCCCCCC    		 (4S,7R)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE;
    1-PALMITOYL-2-STEAROYL-SN-GLYCERO-3-PHOSPHOCHOLINE
    8241
    6PM
    ZINC000584904747    		 2 C17 H20 N4 O InChI=1S/C17H20N4O/c1-11(
    13-5-7-14(22-4)8-6-13)16-
    9-17(19-18-16)15-10-21(3)
    20-12(15)2/h5-11H,1-4H3,(
    H,18,19)/t11-/m0/s1;
    MWUFWVBVAVNBCP-NSHDSACASA-N    		 Cc1c(cn(n1)C)c2cc(n[nH]2)C(C)c3ccc(cc3)O
    C; COc1ccc(cc1)[CH](C)c2cc([nH]n2)c3cn(C
    )nc3C; Cc1c(cn(n1)C)c2cc(n[nH]2)[C@@H](C
    )c3ccc(cc3)OC; COc1ccc(cc1)[C@H](C)c2cc(
    [nH]n2)c3cn(C)nc3C; c1c(c(C)nn1C)c3nnc(C
    (c2ccc(OC)cc2)C)c3    		 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole
    8242
    6PN
    CHEMBL264682
    ZINC000014961112    		 8 C18 H22 O2 InChI=1S/C18H22O2/c1-2-3-
    4-6-9-15-12-13-18(17(19)1
    4-15)20-16-10-7-5-8-11-16
    /h5,7-8,10-14,19H,2-4,6,9
    H2,1H3;
    SXGQGHHNOWYMRT-UHFFFAOYSA-N    		 CCCCCCc1ccc(c(c1)O)Oc2ccccc2; CCCCCCc1cc
    c(Oc2ccccc2)c(O)c1; O(c1ccccc1)c2ccc(cc2
    O)CCCCCC    		 5-hexyl-2-phenoxyphenol
    8243
    6PO
    ZINC000098208555    		 0 C13 H20 N5 O7 P InChI=1S/C13H20N5O7P/c1-2
    -3-23-12-10-11(16-13(14)1
    7-12)18(6-15-10)9-4-7(19)
    8(25-9)5-24-26(20,21)22/h
    6-9,19H,2-5H2,1H3,(H2,14,
    16,17)(H2,20,21,22)/t7-,8
    +,9+/m0/s1;
    KGDNBXAYKVVLQA-DJLDLDEBSA-N    		 CCCOc1c2c(nc(n1)N)n(cn2)C3CC(C(O3)COP(=O
    )(O)O)O; O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1O
    CCC)N)CC3O; CCCOc1c2c(nc(n1)N)n(cn2)[C@H
    ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O; CCCOc1
    nc(N)nc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(O)=O)O3; CCCOc1nc(N)nc2n(cnc12)[C@H]3
    C[C@H](O)[C@@H](CO[P](O)(O)=O)O3    		 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-propoxy-9H-purin-2-amine
    8244
    6PP
    ZINC000095921035    		 0 C12 H16 O2 InChI=1S/C12H16O2/c1-3-9(
    2)7-8-10-5-4-6-11(13)12(1
    0)14/h4-7,13-14H,3,8H2,1-
    2H3/b9-7-;
    HZIMMWSOLFBHHZ-CLFYSBASSA-N    		 Oc1c(cccc1O)C/C=C(/C)CC; CCC(C)=CCc1cccc
    (O)c1O; CC/C(=C\Cc1cccc(c1O)O)/C; CCC(=C
    Cc1cccc(c1O)O)C; CCC(\C)=C/Cc1cccc(O)c1O    		 3-[(2Z)-3-methylpent-2-en-1-yl]benzene-1,2-diol
    8245
    6PQ
    CHEMBL4741374
    ZINC000584904842    		 24 C16 H17 N3 O S InChI=1S/C16H17N3OS/c1-10
    -16(21-11(2)17-10)15-9-13
    (18-19-15)8-12-4-6-14(20-
    3)7-5-12/h4-7,9H,8H2,1-3H
    3,(H,18,19);
    SAOOKSMYZRFYPC-UHFFFAOYSA-N    		 Cc1c(sc(n1)C)c2cc(n[nH]2)Cc3ccc(cc3)OC;
    COc1ccc(Cc2cc([nH]n2)c3sc(C)nc3C)cc1; c3
    (c2cc(Cc1ccc(OC)cc1)nn2)sc(nc3C)C    		 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
    8246
    6PR
    ZINC000016052095    		 2 C6 H11 N2 O7 P InChI=1S/C6H11N2O7P/c7-6(
    12)3(1-5(10)11)8-4(9)2-16
    (13,14)15/h3H,1-2H2,(H2,7
    ,12)(H,8,9)(H,10,11)(H2,1
    3,14,15)/t3-/m0/s1;
    HCFYWDYKLQITSR-VKHMYHEASA-N    		 C([C@@H](C(=O)N)NC(=O)CP(=O)(O)O)C(=O)O;
    NC(=O)[C@H](CC(O)=O)NC(=O)C[P](O)(O)=O;
    NC(=O)[CH](CC(O)=O)NC(=O)C[P](O)(O)=O;
    O=C(NC(C(=O)N)CC(=O)O)CP(=O)(O)O; C(C(C(
    =O)N)NC(=O)CP(=O)(O)O)C(=O)O    		 (S)-4-AMINO-4-OXO-3-(2-PHOSPHONOACETAMIDO)BUTANOIC ACID;
    (PHOSPHONOACETYL)-L-ALPHA-ASPARAGINE
    8247
    6PS
    CHEMBL4748625
    ZINC000584904677    		 8 C16 H17 N3 S InChI=1S/C16H17N3S/c1-10(
    13-7-5-4-6-8-13)14-9-15(1
    9-18-14)16-11(2)17-12(3)2
    0-16/h4-10H,1-3H3,(H,18,1
    9)/t10-/m1/s1;
    BUFWVGVUFJNORA-SNVBAGLBSA-N    		 Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)c3ccccc3; C
    [CH](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C; C
    c1c(sc(n1)C)c2cc(n[nH]2)[C@H](C)c3ccccc3
    ; Cc1sc(c(n1)C)c2nnc(c2)C(c3ccccc3)C; C[
    C@H](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C    		 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole
    8248
    6PT
    CHEMBL3978291
    ZINC000038896160    		 8 C21 H19 N3 O4 InChI=1S/C21H19N3O4/c1-3-
    24-20(26)19(22-16-11-9-15
    (10-12-16)21(27)28)17(13(
    2)25)18(23-24)14-7-5-4-6-
    8-14/h4-12,22H,3H2,1-2H3,
    (H,27,28);
    HAISKEJFQSPYKC-UHFFFAOYSA-N    		 CCN1N=C(c2ccccc2)C(=C(Nc3ccc(cc3)C(O)=O)
    C1=O)C(C)=O; c3cc(NC=2C(=O)N(N=C(c1ccccc
    1)C=2C(C)=O)CC)ccc3C(=O)O; CCN1C(=O)C(=C
    (C(=N1)c2ccccc2)C(=O)C)Nc3ccc(cc3)C(=O)O    		 4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid
    8249
    6PU
    ZINC000584904831    		 1 C26 H35 F N4 O2 S InChI=1S/C26H35FN4O2S/c1-
    28(2)25-18-30(24-12-9-20-
    5-4-6-23(27)26(20)24)17-2
    2(25)19-7-10-21(11-8-19)2
    9-13-15-31(16-14-29)34(3,
    32)33/h4-8,10-11,22,24-25
    H,9,12-18H2,1-3H3/t22-,24
    +,25+/m1/s1;
    REVJNSVNICWODC-VJTSUQJLSA-N    		 CN(C)C1CN(CC1c2ccc(cc2)N3CCN(CC3)S(=O)(=
    O)C)C4CCc5c4c(ccc5)F; CN(C)[CH]1CN(C[CH]
    1c2ccc(cc2)N3CCN(CC3)[S](C)(=O)=O)[CH]4C
    Cc5cccc(F)c45; CN(C)[C@H]1CN(C[C@@H]1c2c
    cc(cc2)N3CCN(CC3)[S](C)(=O)=O)[C@H]4CCc5
    cccc(F)c45; N3(CC(c1ccc(cc1)N2CCN(S(C)(=
    O)=O)CC2)C(C3)N(C)C)C4CCc5cccc(c45)F; CN
    (C)[C@H]1CN(C[C@@H]1c2ccc(cc2)N3CCN(CC3)
    S(=O)(=O)C)[C@H]4CCc5c4c(ccc5)F    		 (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine
    8250
    6PV
    ZINC000584904664    		 1 C32 H34 N6 O4 InChI=1S/C32H34N6O4/c1-41
    -27-9-5-8-26(18-27)37-32-
    35-19-28(31(38-32)42-21-2
    2-14-16-33-17-15-22)23-10
    -12-24(13-11-23)30(40)34-
    20-29(39)36-25-6-3-2-4-7-
    25/h2-13,18-19,22,33H,14-
    17,20-21H2,1H3,(H,34,40)(
    H,36,39)(H,35,37,38);
    AJPBKLULISUYTP-UHFFFAOYSA-N    		 COc1cccc(Nc2ncc(c3ccc(cc3)C(=O)NCC(=O)Nc
    4ccccc4)c(OCC5CCNCC5)n2)c1; c2(ncc(c(OCC
    1CCNCC1)n2)c4ccc(C(=O)NCC(=O)Nc3ccccc3)c
    c4)Nc5cccc(OC)c5; COc1cccc(c1)Nc2ncc(c(n
    2)OCC3CCNCC3)c4ccc(cc4)C(=O)NCC(=O)Nc5cc
    ccc5    		 4-{2-[(3-methoxyphenyl)amino]-4-[(piperidin-4-yl)methoxy]pyrimidin-5-yl}-N-[2-oxo-2-(phenylamino)ethyl]benzamide
    8251
    6PW
    CHEMBL3928608
    ZINC000584904758    		 1 C24 H33 N3 O3 InChI=1S/C24H33N3O3/c1-16
    -5-4-6-17-7-8-21(26-22(16
    )17)27-11-9-20(24(2,3)15-
    27)23(29)25-18-10-12-30-1
    9(13-18)14-28/h4-8,18-20,
    28H,9-15H2,1-3H3,(H,25,29
    )/t18-,19-,20+/m0/s1;
    OLJFTJILJDDJGV-SLFFLAALSA-N    		 O4CCC(NC(=O)C1C(C)(C)CN(CC1)c2ccc3c(n2)c
    (ccc3)C)CC4CO; Cc1cccc2c1nc(cc2)N3CCC(C(
    C3)(C)C)C(=O)NC4CCOC(C4)CO; Cc1cccc2ccc(
    nc12)N3CC[CH](C(=O)N[CH]4CCO[CH](CO)C4)C
    (C)(C)C3; Cc1cccc2c1nc(cc2)N3CC[C@@H](C(
    C3)(C)C)C(=O)N[C@H]4CCO[C@@H](C4)CO; Cc1
    cccc2ccc(nc12)N3CC[C@H](C(=O)N[C@H]4CCO[
    C@H](CO)C4)C(C)(C)C3    		 1,5-anhydro-2,3,4-trideoxy-3-{[(4S)-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}-D-erythro-hexitol
    8252
    6PX
    CHEMBL3416696
    ZINC000299860352    		 1 C23 H31 N7 O5 InChI=1S/C23H31N7O5/c1-35
    -22(34)19(11-13-4-7-15(31
    )8-5-13)30-20(32)14-6-9-1
    6(24)18(12-14)29-21(33)17
    (25)3-2-10-28-23(26)27/h4
    -9,12,17,19,31H,2-3,10-11
    ,24-25H2,1H3,(H,29,33)(H,
    30,32)(H4,26,27,28)/t17-,
    19-/m0/s1;
    JECKMXQKZJERLG-HKUYNNGSSA-N    		 COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)c2ccc(N)c
    (NC(=O)[CH](N)CCCNC(N)=N)c2; COC(=O)[C@H
    ](Cc1ccc(O)cc1)NC(=O)c2ccc(N)c(NC(=O)[C@
    @H](N)CCCNC(N)=N)c2; [H]/N=C(/N)\NCCC[C@
    @H](C(=O)Nc1cc(ccc1N)C(=O)N[C@@H](Cc2ccc
    (cc2)O)C(=O)OC)N; C(CCCNC(\N)=N)(C(Nc1c(
    N)ccc(c1)C(NC(C(=O)OC)Cc2ccc(cc2)O)=O)=O
    )N; COC(=O)C(Cc1ccc(cc1)O)NC(=O)c2ccc(c(
    c2)NC(=O)C(CCCNC(=N)N)N)N    		 methyl N-[4-amino-3-(L-arginylamino)benzene-1-carbonyl]-L-tyrosinate
    8253
    6PY
    ZINC000584904864    		 1 C16 H27 N5 O9 InChI=1S/C16H27N5O9/c1-7(
    23)20-11-8(21-15(17)18)5-
    10(14(25)26)29-13(11)12(9
    (24)6-22)30-16(27)19-3-4-
    28-2/h5,8-9,11-13,22,24H,
    3-4,6H2,1-2H3,(H,19,27)(H
    ,20,23)(H,25,26)(H4,17,18
    ,21)/t8-,9+,11+,12+,13+/m
    0/s1;
    VAIHIAVLWLNYQQ-IINAIABHSA-N    		 [H]/N=C(\N)/N[C@H]1C=C(O[C@H]([C@@H]1NC(
    =O)C)[C@@H]([C@@H](CO)O)OC(=O)NCCOC)C(=O
    )O; CC(=O)NC1C(C=C(OC1C(C(CO)O)OC(=O)NCC
    OC)C(=O)O)NC(=N)N; COCCNC(=O)O[CH]([CH](
    O)CO)[CH]1OC(=C[CH](NC(N)=N)[CH]1NC(C)=O
    )C(O)=O; COCCNC(=O)O[C@H]([C@H](O)CO)[C@
    @H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O
    )=O; N(C1C(C(C(OC(NCCOC)=O)C(CO)O)OC(=C1
    )C(=O)O)NC(C)=O)/C(N)=N    		 5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-[(2-methoxyethyl)carbamoyl]-D-glycero-D-galacto-non-2-enon ic acid;
    5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-7-O-[(2-methoxyethyl)carbamoyl]-D-glycero-D-galacto-non-2- enonic acid
    8254
    6PZ
    ZINC000087528526    		 6 C13 H22 N2 O8 InChI=1S/C13H22N2O8/c1-5(
    16)9(14-6(2)17)11-10(15-7
    (3)18)8(19)4-13(22,23-11)
    12(20)21/h5,8-11,16,19,22
    H,4H2,1-3H3,(H,14,17)(H,1
    5,18)(H,20,21)/t5-,8-,9-,
    10-,11-,13-/m0/s1;
    ZJOSXOOPEBJBMC-LJRWBPDUSA-N    		 C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O
    1)(C(=O)O)O)O)NC(=O)C)NC(=O)C)O; C[C@H](
    O)[C@H](NC(C)=O)[C@@H]1O[C@@](O)(C[C@H](
    O)[C@@H]1NC(C)=O)C(O)=O; CC(C(C1C(C(CC(O
    1)(C(=O)O)O)O)NC(=O)C)NC(=O)C)O; C[CH](O
    )[CH](NC(C)=O)[CH]1O[C](O)(C[CH](O)[CH]1
    NC(C)=O)C(O)=O    		 5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid;
    (2~{S},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2,4-bis(oxidanyl)oxane-2-carboxyl ic acid;
    Pseudaminic acid;
    5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulosonic acid;
    5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-L-manno-non-2-ulosonic acid;
    5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-manno-non-2-ulosonic acid
    8255
    6Q0
    ZINC000584904841    		 1 C18 H18 N2 O3 S InChI=1S/C18H18N2O3S/c1-1
    3-18(14(2)23-20-13)16-10-
    8-15(9-11-16)12-19-24(21,
    22)17-6-4-3-5-7-17/h3-11,
    19H,12H2,1-2H3;
    RZFYAEOEPOUGRI-UHFFFAOYSA-N    		 Cc1c(c(on1)C)c2ccc(cc2)CNS(=O)(=O)c3cccc
    c3; Cc1onc(C)c1c2ccc(CN[S](=O)(=O)c3cccc
    c3)cc2    		 ~{N}-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]benzenesulfonamide
    8256
    6Q1
    ZINC000143755848    		 2 C26 H35 N7 O InChI=1S/C26H35N7O/c1-31-
    13-15-32(16-14-31)18-20-6
    -8-21(9-7-20)23-19-33-12-
    4-11-27-24(34)5-2-3-10-28
    -26-29-17-22(23)25(33)30-
    26/h6-9,17,19H,2-5,10-16,
    18H2,1H3,(H,27,34)(H,28,2
    9,30);
    RYOJEPUQWYYQQK-UHFFFAOYSA-N    		 c1cc(ccc1CN2CCN(C)CC2)c3cn4c5c3cnc(NCCCC
    C(NCCC4)=O)n5; CN1CCN(CC1)Cc2ccc(cc2)c3c
    n4CCCNC(=O)CCCCNc5ncc3c4n5; CN1CCN(CC1)C
    c2ccc(cc2)c3cn4c5c3cnc(n5)NCCCCC(=O)NCCC
    4    		 15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9,10,11,12-octahydro-2,16-(azenometheno)pyrrolo[2,1-d][1,3,5,9]te traazacyclotetradecin-8(3H)-one;
    UNC2434
    8257
    6Q2
    CHEMBL4064370    		 2 C21 H19 N3 O2 InChI=1S/C21H19N3O2/c1-26
    -16-9-5-8-15(12-16)23-19-
    13-18(14-6-3-2-4-7-14)24-
    17-10-11-22-21(25)20(17)1
    9/h2-9,12-13H,10-11H2,1H3
    ,(H,22,25)(H,23,24);
    PBJZBHKLXZKPND-UHFFFAOYSA-N    		 COc1cccc(Nc2cc(nc3CCNC(=O)c23)c4ccccc4)c
    1; c1(cccc(OC)c1)Nc4c2C(=O)NCCc2nc(c3ccc
    cc3)c4; COc1cccc(c1)Nc2cc(nc3c2C(=O)NCC3
    )c4ccccc4    		 4-[(3-methoxyphenyl)amino]-2-phenyl-7,8-dihydro-1,6-naphthyridin-5(6H)-one
    8258
    6Q3    		 1 C8 H13 N3 O2 InChI=1S/C8H13N3O2/c1-6-5
    -7(11-8(9)10-6)13-4-2-3-1
    2/h5,12H,2-4H2,1H3,(H2,9,
    10,11);
    IGISMMDITOHCMM-UHFFFAOYSA-N    		 Cc1cc(nc(n1)N)OCCCO; Cc1cc(OCCCO)nc(N)n1 3-(2-AMINO-6-METHYL-PYRIMIDIN-4-YL)OXYPROPAN-1-OL
    8259
    6Q4
    ZINC000114135327    		 2 C28 H38 F3 N7 O2 InChI=1S/C28H38F3N7O2/c1-
    17(2)33-25(39)21-6-5-7-23
    (21)35-24-22(28(29,30)31)
    16-32-27(36-24)34-19-10-8
    -18(9-11-19)26(40)38(4)20
    -12-14-37(3)15-13-20/h8-1
    1,16-17,20-21,23H,5-7,12-
    15H2,1-4H3,(H,33,39)(H2,3
    2,34,35,36)/t21-,23+/m0/s
    1;
    JYFHHSWWLYUOIG-JTHBVZDNSA-N    		 CC(C)NC(=O)C1CCCC1Nc2c(cnc(n2)Nc3ccc(cc3
    )C(=O)N(C)C4CCN(CC4)C)C(F)(F)F; CC(C)NC(
    =O)[C@H]1CCC[C@H]1Nc2c(cnc(n2)Nc3ccc(cc3
    )C(=O)N(C)C4CCN(CC4)C)C(F)(F)F; CC(C)NC(
    =O)[C@H]1CCC[C@H]1Nc2nc(Nc3ccc(cc3)C(=O)
    N(C)C4CCN(C)CC4)ncc2C(F)(F)F; c1(c(C(F)(
    F)F)cnc(n1)Nc2ccc(cc2)C(N(C)C3CCN(CC3)C)
    =O)NC4CCCC4C(=O)NC(C)C; CC(C)NC(=O)[CH]1
    CCC[CH]1Nc2nc(Nc3ccc(cc3)C(=O)N(C)C4CCN(
    C)CC4)ncc2C(F)(F)F    		 N-methyl-N-(1-methylpiperidin-4-yl)-4-{[4-({(1R,2S)-2-[(propan-2-yl)carbamoyl]cyclopentyl}amino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzamide
    8260
    6Q5
    CHEMBL169
    DB15588
    ZINC000003978827    		 4 C30 H48 O3 InChI=1S/C30H48O3/c1-18-1
    0-15-30(25(32)33)17-16-28
    (6)20(24(30)19(18)2)8-9-2
    2-27(5)13-12-23(31)26(3,4
    )21(27)11-14-29(22,28)7/h
    8,18-19,21-24,31H,9-17H2,
    1-7H3,(H,32,33)/t18-,19+,
    21+,22-,23+,24+,27+,28-,2
    9-,30+/m1/s1;
    WCGUUGGRBIKTOS-GPOJBZKASA-N    		 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[
    C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]3
    4C)[C@@H]2[C@H]1C)C(O)=O; CC1CCC2(CCC3(C
    (=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C
    )C(=O)O; C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]
    4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[C
    H]2[CH]1C)C(O)=O; C[C@@H]1CC[C@@]2(CC[C@
    @]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[
    C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O
    )O; OC(C32CCC1(C)C5(C(CC=C1C2C(C(CC3)C)C
    )C4(CCC(O)C(C)(C)C4CC5)C)C)=O    		 Ursolic acid ;
    (3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid
    8261
    6Q6    		 4 C25 H31 N O6 InChI=1S/C25H31NO6/c1-15-
    7-16(2)13-26(12-15)24(28)
    11-19(17-5-6-21-22(8-17)3
    2-14-31-21)25-20(27)9-18(
    29-3)10-23(25)30-4/h5-6,8
    -10,15-16,19,27H,7,11-14H
    2,1-4H3/t15-,16+,19-/m0/s
    1;
    YEKVAIMYYCZDLI-FCEWJHQRSA-N    		 COc1cc(O)c([CH](CC(=O)N2C[CH](C)C[CH](C)
    C2)c3ccc4OCOc4c3)c(OC)c1; N1(CC(CC(C1)C)
    C)C(=O)CC(c2cc3c(cc2)OCO3)c4c(OC)cc(cc4O
    )OC; C[C@@H]1C[C@@H](CN(C1)C(=O)C[C@@H](
    c2ccc3c(c2)OCO3)c4c(cc(cc4OC)OC)O)C; CC1
    CC(CN(C1)C(=O)CC(c2ccc3c(c2)OCO3)c4c(cc(
    cc4OC)OC)O)C; COc1cc(O)c([C@@H](CC(=O)N2
    C[C@H](C)C[C@H](C)C2)c3ccc4OCOc4c3)c(OC)
    c1    		 (3S)-3-(2H-1,3-benzodioxol-5-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
    8262
    6Q7
    CHEMBL3815166
    ZINC000584904714    		 1 C27 H26 N2 O4 S InChI=1S/C27H26N2O4S/c1-2
    7(2,3)21-7-5-6-20(16-21)2
    5-17-24(18-8-10-19(11-9-1
    8)26(30)31)28-29(25)22-12
    -14-23(15-13-22)34(4,32)3
    3/h5-17H,1-4H3,(H,30,31);
    HPXXLUZXJROKDE-UHFFFAOYSA-N    		 c4c(c3cc(c1cc(ccc1)C(C)(C)C)n(c2ccc(cc2)
    S(C)(=O)=O)n3)ccc(c4)C(O)=O; CC(C)(C)c1c
    ccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4
    ccc(cc4)C(O)=O; CC(C)(C)c1cccc(c1)c2cc(n
    n2c3ccc(cc3)S(=O)(=O)C)c4ccc(cc4)C(=O)O    		 4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid
    8263
    6Q8
    ZINC000584904741    		 1 C20 H18 F N5 O3 S InChI=1S/C20H18FN5O3S/c1-
    11-18(20(27)24-15-7-4-14(
    21)5-8-15)23-12(2)19(11)3
    0(28,29)26-16-6-3-13-10-2
    2-25-17(13)9-16/h3-10,23,
    26H,1-2H3,(H,22,25)(H,24,
    27);
    LWWWROAXBQFQIU-UHFFFAOYSA-N    		 Cc1c(c([nH]c1C(=O)Nc2ccc(cc2)F)C)S(=O)(=
    O)Nc3ccc4c[nH]nc4c3; Cc1[nH]c(c(C)c1[S](
    =O)(=O)Nc2ccc3c[nH]nc3c2)C(=O)Nc4ccc(F)c
    c4    		 ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide
    8264
    6Q9
    CHEMBL2098015    		 2 C12 H13 N5 O2 S InChI=1S/C12H13N5O2S/c1-7
    -12(8(2)15-14-7)20(18,19)
    17-10-4-3-9-6-13-16-11(9)
    5-10/h3-6,17H,1-2H3,(H,13
    ,16)(H,14,15);
    ZPEANOFCXGJMGS-UHFFFAOYSA-N    		 Cc1[nH]nc(C)c1[S](=O)(=O)Nc2ccc3c[nH]nc3
    c2; Cc1c(c(n[nH]1)C)S(=O)(=O)Nc2ccc3c[nH
    ]nc3c2    		 ~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide
    8265
    6QA
    ZINC000584904757    		 2 C32 H54 N7 O21 P3 S InChI=1S/C32H54N7O21P3S/c
    1-17-18(40)12-19(41)31(57
    -17)54-10-5-4-6-22(43)64-
    11-9-34-21(42)7-8-35-29(4
    6)26(45)32(2,3)14-56-63(5
    2,53)60-62(50,51)55-13-20
    -25(59-61(47,48)49)24(44)
    30(58-20)39-16-38-23-27(3
    3)36-15-37-28(23)39/h15-2
    0,24-26,30-31,40-41,44-45
    H,4-14H2,1-3H3,(H,34,42)(
    H,35,46)(H,50,51)(H,52,53
    )(H2,33,36,37)(H2,47,48,4
    9)/t17-,18+,19+,20+,24+,2
    5+,26-,30+,31+/m0/s1;
    OJJVYBQJWBBERR-XKGQWQQESA-N    		 C[C@@H]1O[C@@H](OCCCCC(=O)SCCNC(=O)CCNC(
    =O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O
    )OC[C@H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O
    )=O)n3cnc4c(N)ncnc34)[C@H](O)C[C@H]1O; C
    C1C(CC(C(O1)OCCCCC(=O)SCCNC(=O)CCNC(=O)C
    (C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)
    n3cnc4c3ncnc4N)O)OP(=O)(O)O)O)O)O; C[C@H
    ]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)SCCN
    C(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(
    =O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3c
    nc4c3ncnc4N)O)OP(=O)(O)O)O)O)O; C[CH]1O[
    CH](OCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(
    C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]
    ([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc
    34)[CH](O)C[CH]1O    		 ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 5-[(2~{R},3~{R},5~{R},6~{S})-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxypentanethioate
    8266
    6QB
    CHEMBL3544964
    DB15281
    ZINC000144904566    		 3 C21 H18 Cl F N6 O2 InChI=1S/C21H18ClFN6O2/c1
    -28-19(5-8-25-28)27-21-24
    -7-4-17(26-21)13-6-9-29(2
    0(31)11-13)18(12-30)14-2-
    3-15(22)16(23)10-14/h2-11
    ,18,30H,12H2,1H3,(H,24,26
    ,27)/t18-/m1/s1;
    RZUOCXOYPYGSKL-GOSISDBHSA-N    		 Cn1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)C(C
    O)c4ccc(c(c4)F)Cl; Cn1nccc1Nc2nccc(n2)C3
    =CC(=O)N(C=C3)[CH](CO)c4ccc(Cl)c(F)c4; C
    n1c(ccn1)Nc2nccc(n2)C3=CC(=O)N(C=C3)[C@H
    ](CO)c4ccc(c(c4)F)Cl; Cn1nccc1Nc2nccc(n2
    )C3=CC(=O)N(C=C3)[C@H](CO)c4ccc(Cl)c(F)c
    4    		 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
    8267
    6QC
    ZINC000584904729    		 2 C21 H36 N3 O5 P InChI=1S/C21H36N3O5P/c1-1
    5(2)11-19(20(25)22-12-17(
    5)16(3)4)24-30(27,28)14-2
    3-21(26)29-13-18-9-7-6-8-
    10-18/h6-10,15-17,19H,11-
    14H2,1-5H3,(H,22,25)(H,23
    ,26)(H2,24,27,28)/t17-,19
    -/m0/s1;
    JBYBUNCIQMPTHL-HKUYNNGSSA-N    		 CC(C)CC(C(=O)NCC(C)C(C)C)NP(=O)(CNC(=O)O
    Cc1ccccc1)O; CC(C)C[CH](N[P](O)(=O)CNC(=
    O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C; C[C@@H
    ](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1
    ccccc1)O)C(C)C; CC(C)C[C@H](N[P](O)(=O)C
    NC(=O)OCc1ccccc1)C(=O)NC[C@H](C)C(C)C    		 ~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid;
    JC148
    8268
    6QD
    CHEMBL13130
    ZINC000013735751    		 4 C10 H15 N4 O4 P InChI=1S/C10H15N4O4P/c15-
    10-8-9(11-6-12-10)14(7-13
    -8)4-2-1-3-5-19(16,17)18/
    h6-7H,1-5H2,(H,11,12,15)(
    H2,16,17,18);
    HKVZDTLGAPBOBY-UHFFFAOYSA-N    		 O[P](O)(=O)CCCCCn1cnc2C(=O)N=CNc12; c1nc
    2c(n1CCCCCP(=O)(O)O)NC=NC2=O    		 5-(6-oxidanylidene-3~{H}-purin-9-yl)pentylphosphonic acid;
    9-[5-(phosphonoheptyl]hypoxanthine
    8269
    6QE
    ZINC000584905101    		 1 C22 H22 F2 N2 O4 S InChI=1S/C22H22F2N2O4S/c1
    -14-20(19(30-26-14)13-29-
    18-5-3-4-17(23)21(18)24)1
    6-8-6-15(7-9-16)12-25-31(
    27,28)22(2)10-11-22/h3-9,
    25H,10-13H2,1-2H3;
    NZZCTDUINJLZLM-UHFFFAOYSA-N    		 Cc1c(c(on1)COc2cccc(c2F)F)c3ccc(cc3)CNS(
    =O)(=O)C4(CC4)C; Cc1noc(COc2cccc(F)c2F)c
    1c3ccc(CN[S](=O)(=O)C4(C)CC4)cc3    		 ~{N}-[[4-[5-[[2,3-bis(fluoranyl)phenoxy]methyl]-3-methyl-1,2-oxazol-4-yl]phenyl]methyl]-1-methyl-cyclopropane-1-sulfonamide
    8270
    6QF
    CHEMBL1416045
    ZINC000005422109    		 3 C12 H8 N2 O InChI=1S/C12H8N2O/c15-11-
    7-3-6-10-12(11)14-9-5-2-1
    -4-8(9)13-10/h1-7,15H;
    SVRNCBGWUMMBQB-UHFFFAOYSA-N    		 Oc1cccc2nc3ccccc3nc12; c1ccc2c(c1)nc3ccc
    c(c3n2)O    		 phenazin-1-ol;
    1-hydroxyphenazine
    8271
    6QG
    ZINC000584905243    		 1 C21 H22 N2 O4 S InChI=1S/C21H22N2O4S/c1-1
    5-21-18-9-7-17(8-10-18)13
    -22-28(24,25)11-3-5-16-4-
    2-6-19(12-16)26-14-20(21)
    27-23-15/h2,4,6-10,12,22H
    ,3,5,11,13-14H2,1H3;
    XUNBRRXZHVGCEW-UHFFFAOYSA-N    		 Cc1c-2c(on1)COc3cccc(c3)CCCS(=O)(=O)NCc4
    ccc2cc4; Cc1noc2COc3cccc(CCC[S](=O)(=O)N
    Cc4ccc(cc4)c12)c3    		 3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione
    8272
    6QH
    CHEMBL5173945
    ZINC000203389509    		 2 C16 H16 Cl N5 O3 InChI=1S/C16H16ClN5O3/c1-
    24-13-4-3-11(7-12(13)17)1
    5-14(20-10-25-15)16(23)19
    -5-2-6-22-9-18-8-21-22/h3
    -4,7-10H,2,5-6H2,1H3,(H,1
    9,23);
    RQFYFNAGNBUGFC-UHFFFAOYSA-N    		 COc1ccc(cc1Cl)c2ocnc2C(=O)NCCCn3cncn3; C
    Oc1ccc(cc1Cl)c2c(nco2)C(=O)NCCCn3cncn3    		 5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide
    8273
    6QI    		 1 C26 H31 N3 O3 InChI=1S/C26H31N3O3/c1-31
    -22-9-7-21(8-10-22)26(11-
    2-3-12-26)25(30)29-13-14-
    32-18-19(17-29)15-20-5-4-
    6-24-23(20)16-27-28-24/h4
    -10,16,19H,2-3,11-15,17-1
    8H2,1H3,(H,27,28)/t19-/m1
    /s1;
    DUYFMLONWKDSAB-LJQANCHMSA-N    		 COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOC[CH](C3)
    Cc4cccc5[nH]ncc45; COc1ccc(cc1)C2(CCCC2)
    C(=O)N3CCOC[C@@H](C3)Cc4cccc5c4cn[nH]5;
    COc1ccc(cc1)C2(CCCC2)C(=O)N3CCOC[C@@H](C
    3)Cc4cccc5[nH]ncc45; COc1ccc(cc1)C2(CCCC
    2)C(=O)N3CCOCC(C3)Cc4cccc5c4cn[nH]5    		 [(6R)-6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
    8274
    6QJ
    CHEMBL1928172
    ZINC000073200418    		 1 C19 H14 F N O3 InChI=1S/C19H14FNO3/c1-11
    -9-12(6-8-17(11)22)15-3-2
    -4-16(21-15)19(24)13-5-7-
    14(20)18(23)10-13/h2-10,2
    2-23H,1H3;
    QDDLZOOWBSJEFI-UHFFFAOYSA-N    		 Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(c(c3)O)
    F; Cc1cc(ccc1O)c2cccc(n2)C(=O)c3ccc(F)c(
    O)c3    		 (4-fluoranyl-3-oxidanyl-phenyl)-[6-(3-methyl-4-oxidanyl-phenyl)pyridin-2-yl]methanone
    8275
    6QK
    CHEMBL2251593
    ZINC000002526778    		 1 C13 H11 Cl N2 O4 S InChI=1S/C13H11ClN2O4S/c1
    -19-9-6-10(20-2)16-13(15-
    9)21-8-5-3-4-7(14)11(8)12
    (17)18/h3-6H,1-2H3,(H,17,
    18);
    QEGVVEOAVNHRAA-UHFFFAOYSA-N    		 COc1cc(OC)nc(Sc2cccc(Cl)c2C(O)=O)n1; COc
    1cc(nc(n1)Sc2cccc(c2C(=O)O)Cl)OC    		 2-chloranyl-6-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-benzoic acid
    8276
    6QL
    CHEMBL3306579
    ZINC000004098944    		 3 C19 H18 N4 O8 InChI=1S/C19H18N4O8/c1-26
    -12-8-13(27-2)21-18(20-12
    )30-10-6-5-7-11(16(10)17(
    24)25)31-19-22-14(28-3)9-
    15(23-19)29-4/h5-9H,1-4H3
    ,(H,24,25);
    RYVIXQCRCQLFCM-UHFFFAOYSA-N    		 COc1cc(nc(n1)Oc2cccc(c2C(=O)O)Oc3nc(cc(n
    3)OC)OC)OC; COc1cc(OC)nc(Oc2cccc(Oc3nc(O
    C)cc(OC)n3)c2C(O)=O)n1    		 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid
    8277
    6QM
    CHEMBL514748
    ZINC000040392303    		 1 C18 H18 N2 O3 S InChI=1S/C18H18N2O3S/c1-3
    -11-9-14(16(22)10-15(11)2
    1)17-18(24-20-19-17)12-5-
    7-13(8-6-12)23-4-2/h5-10,
    21-22H,3-4H2,1-2H3;
    DUXCVYIPXRRATG-UHFFFAOYSA-N    		 n1nsc(c1c2c(O)cc(O)c(c2)CC)c3ccc(OCC)cc3
    ; CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC
    ; CCOc1ccc(cc1)c2snnc2c3cc(CC)c(O)cc3O    		 4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBENZENE-1,3-DIOL
    8278
    6QN
    CHEMBL4441819
    ZINC000584905196    		 2 C11 H11 N3 O3 InChI=1S/C11H11N3O3/c1-2-
    13-10(16)8-9(15)6-3-4-12-
    5-7(6)14-11(8)17/h3-5H,2H
    2,1H3,(H,13,16)(H2,14,15,
    17);
    RTMUDFJHLBNEDM-UHFFFAOYSA-N    		 CCNC(=O)C1=C(O)c2ccncc2NC1=O; CCNC(=O)C1
    =C(c2ccncc2NC1=O)O    		 ~{N}-ethyl-4-oxidanyl-2-oxidanylidene-1~{H}-1,7-naphthyridine-3-carboxamide
    8279
    6QO
    CHEMBL3949996
    ZINC000584905093    		 2 C18 H11 F2 N O3 InChI=1S/C18H11F2NO3/c19-
    12-8-7-10(9-16(12)23)18(2
    4)14-5-2-4-13(21-14)11-3-
    1-6-15(22)17(11)20/h1-9,2
    2-23H;
    MXIARVBICPPOCG-UHFFFAOYSA-N    		 Oc1cc(ccc1F)C(=O)c2cccc(n2)c3cccc(O)c3F;
    c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3ccc(c(
    c3)O)F    		 (4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
    8280
    6QP    		 2 C22 H17 Cl F2 N2 O5 S InChI=1S/C22H17ClF2N2O5S/
    c23-17-2-1-3-18(25)21(17)
    22(29)26-14-6-9-20-19(10-
    14)27(11-15(12-28)32-20)3
    3(30,31)16-7-4-13(24)5-8-
    16/h1-10,15,28H,11-12H2,(
    H,26,29)/t15-/m1/s1;
    SLEGUDDXVCZXRA-OAHLLOKOSA-N    		 c1cc(c(c(c1)Cl)C(=O)Nc2ccc3c(c2)N(CC(O3)
    CO)S(=O)(=O)c4ccc(cc4)F)F; c1cc(c(c(c1)C
    l)C(=O)Nc2ccc3c(c2)N(C[C@@H](O3)CO)S(=O)
    (=O)c4ccc(cc4)F)F; OC[CH]1CN(c2cc(NC(=O)
    c3c(F)cccc3Cl)ccc2O1)[S](=O)(=O)c4ccc(F)
    cc4; OC[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl
    )ccc2O1)[S](=O)(=O)c4ccc(F)cc4    		 2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
    8281
    6QQ    		 1 C18 H17 B Cl N2 O6 InChI=1S/C18H17BClN2O6/c1
    -11(23)3-2-6-26-17-12(9-2
    1)8-16(20)18(22-17)28-14-
    4-5-15-13(7-14)10-27-19(1
    5,24)25/h4-5,7-8,24-25H,2
    -3,6,10H2,1H3/q-1;
    LOJMSTUNNGMXAO-UHFFFAOYSA-N    		 CC(=O)CCCOc1nc(Oc2ccc3c(CO[B-]3(O)O)c2)c
    (Cl)cc1C#N; [B-]1(c2ccc(cc2CO1)Oc3c(cc(c
    (n3)OCCCC(=O)C)C#N)Cl)(O)O    		 6-[[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl]oxy]-5-chloranyl-2-(4-oxidanylidenepentoxy)pyridine-3-carbonitrile
    8282
    6QR
    ZINC000584904888    		 2 C18 H20 N2 O4 S InChI=1S/C18H20N2O4S/c1-9
    -15(12(8-21)10(2)22)20-16
    (18(23)24)17(9)25-14-7-19
    -13-6-4-3-5-11(13)14/h3-1
    0,12,15,17,19,22H,1-2H3,(
    H,23,24)/t9-,10+,12-,15-,
    17-/m1/s1;
    AXGRCXYYLJVWGE-PQRHUAHCSA-N    		 CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)Sc2c[nH]c3
    c2cccc3; C[CH](O)[CH](C=O)[CH]1N=C([CH](
    Sc2c[nH]c3ccccc23)[CH]1C)C(O)=O; C[C@H]1
    [C@H](C(=N[C@H]1[C@H](C=O)[C@H](C)O)C(=O
    )O)Sc2c[nH]c3c2cccc3; C[C@H](O)[C@@H](C=
    O)[C@@H]1N=C([C@H](Sc2c[nH]c3ccccc23)[C@
    @H]1C)C(O)=O    		 (2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
    8283
    6QS
    ZINC000005223684    		 2 C30 H32 N2 O4 InChI=1S/C30H32N2O4/c1-3-
    32-24-11-5-4-9-21(24)22-1
    6-19(13-14-25(22)32)28-27
    (30(34)36-17-20-8-7-15-35
    -20)18(2)31-23-10-6-12-26
    (33)29(23)28/h4-5,9,11,13
    -14,16,20,28,31H,3,6-8,10
    ,12,15,17H2,1-2H3/t20-,28
    +/m1/s1;
    SHBFRAVLHSPWTB-NGOKVRLYSA-N    		 CCn1c2ccccc2c3c1ccc(c3)C4C5=C(CCCC5=O)NC
    (=C4C(=O)OCC6CCCO6)C; CCn1c2ccccc2c3c1cc
    c(c3)[C@@H]4C5=C(CCCC5=O)NC(=C4C(=O)OC[C
    @H]6CCCO6)C; CCn1c2ccccc2c3cc(ccc13)[CH]
    4C(=C(C)NC5=C4C(=O)CCC5)C(=O)OC[CH]6CCCO
    6; CCn1c2ccccc2c3cc(ccc13)[C@H]4C(=C(C)N
    C5=C4C(=O)CCC5)C(=O)OC[C@H]6CCCO6    		 [(2~{R})-oxolan-2-yl]methyl 4-(9-ethylcarbazol-3-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxylate
    8284
    6QT    		 6 C15 H12 O4 InChI=1S/C15H12O4/c16-10-
    3-1-2-9(6-10)15-8-13(18)1
    2-7-11(17)4-5-14(12)19-15
    /h1-7,15-17H,8H2/t15-/m1/
    s1;
    FTDCCBIDVVGONG-OAHLLOKOSA-N    		 c1cc(cc(c1)O)[C@H]2CC(=O)c3cc(ccc3O2)O;
    Oc1cccc(c1)[CH]2CC(=O)c3cc(O)ccc3O2; Oc1
    cccc(c1)[C@H]2CC(=O)c3cc(O)ccc3O2; c1cc(
    cc(c1)O)C2CC(=O)c3cc(ccc3O2)O    		 (2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one
    8285
    6QU
    CHEMBL3913249
    ZINC000584904869    		 1 C18 H11 F2 N O4 InChI=1S/C18H11F2NO4/c19-
    11-8-7-10(17(24)18(11)25)
    16(23)13-5-2-4-12(21-13)9
    -3-1-6-14(22)15(9)20/h1-8
    ,22,24-25H;
    ACRZIJAMHSRKJJ-UHFFFAOYSA-N    		 c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3ccc(c(c
    3O)O)F; Oc1cccc(c1F)c2cccc(n2)C(=O)c3ccc
    (F)c(O)c3O    		 [4-fluoranyl-2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone
    8286
    6QV
    ZINC000004352629    		 0 C12 H10 N O5 P InChI=1S/C12H10NO5P/c14-1
    3(15)10-6-8-11(9-7-10)18-
    19(16,17)12-4-2-1-3-5-12/
    h1-9H,(H,16,17);
    NRGZTHQFAQCJCQ-UHFFFAOYSA-N    		 O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc
    2; c1ccc(cc1)P(=O)(O)Oc2ccc(cc2)[N+](=O)
    [O-]    		 (4-nitrophenoxy)-phenyl-phosphinic acid
    8287
    6QW    		 2 C26 H31 N O4 S2 InChI=1S/C26H31NO4S2/c1-2
    0(2)17-27(33(30,31)19-22-
    8-6-5-7-9-22)18-23-10-15-
    26(21(3)16-23)24-11-13-25
    (14-12-24)32(4,28)29/h5-1
    6,20H,17-19H2,1-4H3;
    CMVNZKHEXHXTEM-UHFFFAOYSA-N    		 Cc1cc(ccc1c2ccc(cc2)S(=O)(=O)C)CN(CC(C)C
    )S(=O)(=O)Cc3ccccc3; CC(C)CN(Cc1ccc(c(C)
    c1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3
    ccccc3    		 ~{N}-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-~{N}-(2-methylpropyl)-1-phenyl-methanesulfonamide
    8288
    6QX
    CHEMBL3361252
    ZINC000147283026    		 4 C17 H24 N4 S InChI=1S/C17H24N4S/c1-21(
    2)12-8-6-11(7-9-12)20-16-
    15-13-4-3-5-14(13)22-17(1
    5)19-10-18-16/h10-12H,3-9
    H2,1-2H3,(H,18,19,20)/t11
    -,12-;
    URDBLCLSFRUNRD-HAQNSBGRSA-N    		 CN(C)C1CCC(CC1)Nc2c3c4c(sc3ncn2)CCC4; CN
    (C)[CH]1CC[CH](CC1)Nc2ncnc3sc4CCCc4c23;
    CN(C)[C@H]1CC[C@@H](CC1)Nc2ncnc3sc4CCCc4
    c23    		 ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine
    8289
    6QY
    CHEMBL4089379    		 4 C19 H29 N5 O InChI=1S/C19H29N5O/c1-24(
    2)15-5-3-14(4-6-15)23-19-
    17-16(13-7-9-25-10-8-13)1
    1-20-18(17)21-12-22-19/h1
    1-15H,3-10H2,1-2H3,(H2,20
    ,21,22,23)/t14-,15-;
    JPINYIWLTLYJCV-SHTZXODSSA-N    		 CN(C)[CH]1CC[CH](CC1)Nc2ncnc3[nH]cc(C4CC
    OCC4)c23; CN(C)[C@H]1CC[C@@H](CC1)Nc2ncn
    c3[nH]cc(C4CCOCC4)c23; CN(C)C1CCC(CC1)Nc
    2c3c(c[nH]c3ncn2)C4CCOCC4    		 ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
    8290
    6QZ
    CHEMBL4078222    		 2 C25 H36 N6 O2 InChI=1S/C25H36N6O2/c1-30
    -21-6-9-31(14-17(21)12-22
    (30)32)19-4-2-18(3-5-19)2
    9-25-23-20(16-7-10-33-11-
    8-16)13-26-24(23)27-15-28
    -25/h13,15-19,21H,2-12,14
    H2,1H3,(H2,26,27,28,29)/t
    17-,18-,19-,21+/m1/s1;
    MLNKSPKBBXWPSG-XCJLJZCSSA-N    		 CN1[C@H]2CCN(C[C@H]2CC1=O)[C@H]3CC[C@@H]
    (CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45; CN1C2C
    CN(CC2CC1=O)C3CCC(CC3)Nc4c5c(c[nH]c5ncn4
    )C6CCOCC6; CN1[C@H]2CCN(C[C@H]2CC1=O)C3C
    CC(CC3)Nc4c5c(c[nH]c5ncn4)C6CCOCC6; CN1[
    CH]2CCN(C[CH]2CC1=O)[CH]3CC[CH](CC3)Nc4n
    cnc5[nH]cc(C6CCOCC6)c45    		 (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one
    8291
    6R0
    CHEMBL4102501    		 4 C25 H36 N6 O2 InChI=1S/C25H36N6O2/c1-30
    -21-6-9-31(14-17(21)12-22
    (30)32)19-4-2-18(3-5-19)2
    9-25-23-20(16-7-10-33-11-
    8-16)13-26-24(23)27-15-28
    -25/h13,15-19,21H,2-12,14
    H2,1H3,(H2,26,27,28,29)/t
    17-,18-,19-,21+/m0/s1;
    MLNKSPKBBXWPSG-VNYTWHDVSA-N    		 CN1[C@@H]2CCN(C[C@@H]2CC1=O)[C@@H]3CC[C@
    H](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45; CN1[
    C@@H]2CCN(C[C@@H]2CC1=O)C3CCC(CC3)Nc4c5c
    (c[nH]c5ncn4)C6CCOCC6; CN1C2CCN(CC2CC1=O
    )C3CCC(CC3)Nc4c5c(c[nH]c5ncn4)C6CCOCC6;
    CN1[CH]2CCN(C[CH]2CC1=O)[CH]3CC[CH](CC3)
    Nc4ncnc5[nH]cc(C6CCOCC6)c45    		 (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one
    8292
    6R1
    CHEMBL4064608    		 2 C21 H31 N5 O2 InChI=1S/C21H31N5O2/c1-3-
    17(26-7-11-28-12-8-26)4-2
    -16(1)25-21-19-18(15-5-9-
    27-10-6-15)13-22-20(19)23
    -14-24-21/h13-17H,1-12H2,
    (H2,22,23,24,25)/t16-,17-;
    DJVYXMINSBMUHH-QAQDUYKDSA-N    		 C1CC(CCO1)c2c[nH]c3ncnc(N[C@@H]4CC[C@H](
    CC4)N5CCOCC5)c23; C1CC(CCO1)c2c[nH]c3ncn
    c(N[CH]4CC[CH](CC4)N5CCOCC5)c23; c1c(c2c
    ([nH]1)ncnc2NC3CCC(CC3)N4CCOCC4)C5CCOCC5    		 ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
    8293
    6R2    		 3 C16 H28 Cl2 O6 P2 InChI=1S/C16H28Cl2O6P2/c1
    -13(2)7-5-8-14(3)9-6-10-1
    5(4)11-12-24-26(22,23)16(
    17,18)25(19,20)21/h7,9,11
    H,5-6,8,10,12H2,1-4H3,(H,
    22,23)(H2,19,20,21)/b14-9
    +,15-11+;
    SCZVAQFGXARGRA-YFVJMOTDSA-N    		 CC(=CCC/C(=C/CC/C(=C/COP(=O)(C(P(=O)(O)O
    )(Cl)Cl)O)/C)/C)C; CC(C)=CCCC(/C)=C/CCC(
    /C)=C/CO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O;
    CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)C(Cl)
    (Cl)[P](O)(O)=O; CC(=CCCC(=CCCC(=CCOP(=O
    )(C(P(=O)(O)O)(Cl)Cl)O)C)C)C    		 [bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]phosphonic acid
    8294
    6R3
    ZINC000584904876    		 4 C5 H7 N O InChI=1S/C5H7NO/c1-3-5(7)
    4(2)6/h3H,1-2,6H2;
    AHTXUWSCLWCTPN-UHFFFAOYSA-N    		 C=CC(=O)C(=C)N; NC(=C)C(=O)C=C 2-azanylpenta-1,4-dien-3-one
    8295
    6R4
    CHEMBL1882497    		 2 C15 H18 N4 O7 S InChI=1S/C15H18N4O7S/c1-4
    -9-26-14-16-19(15(22)18(1
    4)2)13(21)17-27(23,24)11-
    8-6-5-7-10(11)12(20)25-3/
    h5-8H,4,9H2,1-3H3,(H,17,2
    1);
    JTHMVYBOQLDDIY-UHFFFAOYSA-N    		 CCCOC1=NN(C(=O)N1C)C(=O)NS(=O)(=O)c2cccc
    c2C(=O)OC; CCCOC1=NN(C(=O)N[S](=O)(=O)c2
    ccccc2C(=O)OC)C(=O)N1C    		 methyl 2-[(4-methyl-5-oxidanylidene-3-propoxy-1,2,4-triazol-1-yl)carbonylsulfamoyl]benzoate;
    Propoxycarbazone
    8296
    6R5
    ZINC000038362799    		 1 C12 H14 N4 O7 S2 InChI=1S/C12H14N4O7S2/c1-
    6-8(7(5-24-6)9(17)22-3)25
    (20,21)14-10(18)16-12(19)
    15(2)11(13-16)23-4/h5H,1-
    4H3,(H,14,18);
    XSKZXGDFSCCXQX-UHFFFAOYSA-N    		 Cc1c(c(cs1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O
    )N(C(=N2)OC)C; COC(=O)c1csc(C)c1[S](=O)(
    =O)NC(=O)N2N=C(OC)N(C)C2=O    		 methyl 4-[(3-methoxy-4-methyl-5-oxidanylidene-1,2,4-triazol-1-yl)carbonylsulfamoyl]-5-methyl-thiophene-3-carboxylate
    8297
    6R6
    CHEMBL39476
    ZINC000003878253    		 14 C7 H6 N2 O4 InChI=1S/C7H6N2O4/c8-6-2-
    1-4(9(12)13)3-5(6)7(10)11
    /h1-3H,8H2,(H,10,11);
    RUCHWTKMOWXHLU-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)O)N; Nc1ccc(
    cc1C(O)=O)[N+]([O-])=O    		 5-nitroanthranilic acid;
    2-azanyl-5-nitro-benzoic acid
    8298
    6R7
    CHEMBL1940317
    ZINC000001555337    		 16 C7 H5 N O5 InChI=1S/C7H5NO5/c9-6-2-1
    -4(8(12)13)3-5(6)7(10)11/
    h1-3,9H,(H,10,11);
    PPDRLQLKHRZIJC-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)O)O; OC(=O)c
    1cc(ccc1O)[N+]([O-])=O    		 5-nitrosalicylic acid;
    5-nitro-2-oxidanyl-benzoic acid
    8299
    6R8
    ZINC000584905256    		 9 C7 H8 N2 O5 InChI=1S/C7H8N2O5/c8-7(12
    )2-1-4(9(13)14)3-5(7)6(10
    )11/h1,3,12H,2,8H2,(H,10,
    11)/t7-/m1/s1;
    YMJMMSMKJXYRPV-SSDOTTSWSA-N    		 C1C=C(C=C([C@]1(N)O)C(=O)O)[N+](=O)[O-];
    C1C=C(C=C(C1(N)O)C(=O)O)[N+](=O)[O-]; N
    [C]1(O)CC=C(C=C1C(O)=O)[N+]([O-])=O; N[C
    @@]1(O)CC=C(C=C1C(O)=O)[N+]([O-])=O    		 (6~{R})-6-azanyl-3-nitro-6-oxidanyl-cyclohexa-1,3-diene-1-carboxylic acid
    8300
    6R9
    ZINC000004096994    		 22 C12 H16 N5 O8 P InChI=1S/C12H16N5O8P/c1-5
    (18)25-26(21,22)23-2-6-8(
    19)9(20)12(24-6)17-4-16-7
    -10(13)14-3-15-11(7)17/h3
    -4,6,8-9,12,19-20H,2H2,1H
    3,(H,21,22)(H2,13,14,15)/
    t6-,8-,9-,12-/m1/s1;
    UBPVOHPZRZIJHM-WOUKDFQISA-N    		 CC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O)n2cnc3c(N)ncnc23; CC(=O)OP(=O)(
    O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O; CC(=O
    )O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n
    2cnc3c(N)ncnc23; CC(=O)OP(=O)(O)OC[C@@H]
    1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)
    O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethanoate
    8301
    6RA
    CHEMBL510780
    DB16897
    ZINC000026440248    		 4 C17 H17 N3 InChI=1S/C17H17N3/c1-2-8-
    13-12(6-1)7-5-11-14(13)18
    -17-19-15-9-3-4-10-16(15)
    20-17/h1-4,6,8-10,14H,5,7
    ,11H2,(H2,18,19,20)/t14-/
    m1/s1;
    XZIZUQSOFMLIIR-CQSZACIVSA-N    		 C1C[CH](Nc2[nH]c3ccccc3n2)c4ccccc4C1; C1
    C[C@@H](Nc2[nH]c3ccccc3n2)c4ccccc4C1; c1
    ccc2c(c1)CCCC2Nc3[nH]c4ccccc4n3; c1ccc2c
    (c1)CCC[C@H]2Nc3[nH]c4ccccc4n3; c1cccc2[
    NH]c(nc12)NC1CCCc2ccccc21    		 N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-benzimidazol-2-amine
    8302
    6RB
    CHEMBL4540330
    ZINC000014534859    		 5 C28 H30 N4 O3 InChI=1S/C28H30N4O3/c1-35
    -26-12-11-21(22-9-5-6-10-
    23(22)26)18-31-14-13-25-2
    4(19-31)27(30-32(25)15-16
    -33)28(34)29-17-20-7-3-2-
    4-8-20/h2-12,33H,13-19H2,
    1H3,(H,29,34);
    ZHTGDAFDEHXYSS-UHFFFAOYSA-N    		 COc1ccc(CN2CCc3n(CCO)nc(C(=O)NCc4ccccc4)
    c3C2)c5ccccc15; COc1ccc(c2c1cccc2)CN3CCc
    4c(c(nn4CCO)C(=O)NCc5ccccc5)C3    		 1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(phenylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
    8303
    6RC
    ZINC000584905001    		 2 C26 H27 N7 O3 InChI=1S/C26H27N7O3/c1-34
    -11-10-32-16-20(14-28-32)
    23-15-27-25(31-8-12-35-13
    -9-31)26-29-21(17-33(23)2
    6)18-36-24-7-6-19-4-2-3-5
    -22(19)30-24/h2-7,14-17H,
    8-13,18H2,1H3;
    FTYUTNBYQHNWNV-UHFFFAOYSA-N    		 COCCn1cc(cn1)c2cnc(N3CCOCC3)c4nc(COc5ccc
    6ccccc6n5)cn24; COCCn1cc(cn1)c2cnc(c3n2c
    c(n3)COc4ccc5ccccc5n4)N6CCOCC6    		 4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
    8304
    6RD
    CHEMBL4443158
    ZINC000584905235    		 1 C28 H27 N5 O InChI=1S/C28H27N5O/c1-32-
    26-13-14-33(17-21-16-29-2
    5-12-5-4-11-23(21)25)18-2
    4(26)27(31-32)28(34)30-15
    -20-9-6-8-19-7-2-3-10-22(
    19)20/h2-12,16,29H,13-15,
    17-18H2,1H3,(H,30,34);
    XJVZXIUKPNWOSD-UHFFFAOYSA-N    		 Cn1c2c(c(n1)C(=O)NCc3cccc4c3cccc4)CN(CC2
    )Cc5c[nH]c6c5cccc6; Cn1nc(C(=O)NCc2cccc3
    ccccc23)c4CN(CCc14)Cc5c[nH]c6ccccc56    		 5-(1~{H}-indol-3-ylmethyl)-1-methyl-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
    8305
    6RE    		 6 C12 H19 N8 O3 InChI=1S/C12H18N8O3/c13-9
    -6-10(18-3-17-9)20(4-19-6
    )11-8(22)7(21)5(23-11)1-2
    -16-12(14)15/h3-5,7-8,11,
    21-22H,1-2H2,(H2,13,17,18
    )(H4,14,15,16)/p+1/t5-,7-
    ,8-,11-/m1/s1;
    OIGRVZYOOMUALG-IOSLPCCCSA-O    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CCNC(=[NH2+])N)O)O)N; c1nc(c2c(n1
    )n(cn2)C3C(C(C(O3)CCNC(=[NH2+])N)O)O)N;
    NC(=[NH2+])NCC[CH]1O[CH]([CH](O)[CH]1O)n
    2cnc3c(N)ncnc23; NC(=[NH2+])NCC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23    		 [[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethylamino]-azanyl-methylidene]azanium
    8306
    6RF
    CHEMBL4449576    		 1 C27 H25 F N8 O InChI=1S/C27H25FN8O/c1-16
    (34-26-20(14-29)25(30)32-
    15-33-26)24-22(17-5-3-2-4
    -6-17)23(27(37)36-11-9-31
    -10-12-36)19-13-18(28)7-8
    -21(19)35-24/h2-8,13,15-1
    6,31H,9-12H2,1H3,(H3,30,3
    2,33,34)/t16-/m0/s1;
    QPRMAEKTXODJGJ-INIZCTEOSA-N    		 C[CH](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3c(C(
    =O)N4CCNCC4)c2c5ccccc5; C[C@H](Nc1ncnc(N
    )c1C#N)c2nc3ccc(F)cc3c(C(=O)N4CCNCC4)c2c
    5ccccc5; CC(c1c(c(c2cc(ccc2n1)F)C(=O)N3C
    CNCC3)c4ccccc4)Nc5c(c(ncn5)N)C#N; C[C@@H
    ](c1c(c(c2cc(ccc2n1)F)C(=O)N3CCNCC3)c4cc
    ccc4)Nc5c(c(ncn5)N)C#N    		 4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
    8307
    6RG
    ZINC000095920856    		 2 C22 H20 N4 InChI=1S/C22H20N4/c23-18-
    11-12-19-20(15-18)25-21(1
    7-9-5-2-6-10-17)26-22(19)
    24-14-13-16-7-3-1-4-8-16/
    h1-12,15H,13-14,23H2,(H,2
    4,25,26);
    TZGHZEALSHYAJC-UHFFFAOYSA-N    		 Nc1ccc2c(NCCc3ccccc3)nc(nc2c1)c4ccccc4;
    n2c1c(ccc(c1)N)c(nc2c3ccccc3)NCCc4ccccc4
    ; c1ccc(cc1)CCNc2c3ccc(cc3nc(n2)c4ccccc4
    )N    		 2-phenyl-N~4~-(2-phenylethyl)quinazoline-4,7-diamine
    8308
    6RH
    CHEMBL1928781
    ZINC000073198913    		 2 C9 H13 N4 O4 P InChI=1S/C9H13N4O4P/c14-9
    -7-8(10-5-11-9)13(6-12-7)
    3-1-2-4-18(15,16)17/h5-6H
    ,1-4H2,(H,10,11,14)(H2,15
    ,16,17);
    SXKIHSHTTWSCGF-UHFFFAOYSA-N    		 c1nc2c(n1CCCCP(=O)(O)O)N=CNC2=O; O[P](O)
    (=O)CCCCn1cnc2C(=O)NC=Nc12    		 4-(6-oxidanylidene-1~{H}-purin-9-yl)butylphosphonic acid;
    9-(4-(phosphonobutil)hypoxanthine
    8309
    6RI
    CHEMBL5192977    		 2 C23 H18 F4 N2 O3 InChI=1S/C23H18F4N2O3/c24
    -17-5-7-18(8-6-17)29-21(3
    1)22(12-32-13-22)16-3-1-1
    4(2-4-16)19-10-28-20(23(2
    5,26)27)9-15(19)11-30/h1-
    10,30H,11-13H2,(H,29,31);
    KTZHBUHZJXHRMG-UHFFFAOYSA-N    		 OCc1cc(ncc1c2ccc(cc2)C3(COC3)C(=O)Nc4ccc
    (F)cc4)C(F)(F)F; c1cc(ccc1c2cnc(cc2CO)C(
    F)(F)F)C3(COC3)C(=O)Nc4ccc(cc4)F; O=C(Nc
    1ccc(F)cc1)C1(COC1)c1ccc(cc1)c1cnc(cc1CO
    )C(F)(F)F    		 N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide
    8310
    6RJ
    CHEMBL2325016
    ZINC000095580880    		 1 C19 H12 Cl N5 O3 S2 InChI=1S/C19H12ClN5O3S2/c
    20-14-1-3-18(16(8-14)13-1
    0-23-24-11-13)28-17-4-2-1
    5(7-12(17)9-21)30(26,27)2
    5-19-22-5-6-29-19/h1-8,10
    -11H,(H,22,25)(H,23,24);
    XPZRWGQUAVWXIG-UHFFFAOYSA-N    		 Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn
    3)c(c1)c4c[nH]nc4; c1cc(c(cc1S(=O)(=O)Nc
    2nccs2)C#N)Oc3ccc(cc3c4c[nH]nc4)Cl    		 4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide
    8311
    6RK
    ZINC000100004965    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c8-6-3-
    1-5(2-4-6)7(9)10/h5-6H,1-
    4,8H2,(H,9,10)/t5-,6-;
    DRNGLYHKYPNTEA-IZLXSQMJSA-N    		 N[CH]1CC[CH](CC1)C(O)=O; C1CC(CCC1C(=O)O
    )N; N[C@H]1CC[C@@H](CC1)C(O)=O    		 4-azanylcyclohexane-1-carboxylic acid
    8312
    6RL
    CHEMBL1650443
    DB15323
    ZINC000034505198    		 4 C18 H20 F N5 O2 InChI=1S/C18H20FN5O2/c1-2
    2-17(25)8-16(23-6-2-3-15(
    21)11-23)24(18(22)26)10-1
    3-7-14(19)5-4-12(13)9-20/
    h4-5,7-8,15H,2-3,6,10-11,
    21H2,1H3/t15-/m1/s1;
    IWYJYHUNXVAVAA-OAHLLOKOSA-N    		 CN1C(=O)C=C(N(C1=O)Cc2cc(ccc2C#N)F)N3CCC
    [C@H](C3)N; CN1C(=O)C=C(N(C1=O)Cc2cc(ccc
    2C#N)F)N3CCCC(C3)N; CN1C(=O)C=C(N2CCC[C@
    @H](N)C2)N(Cc3cc(F)ccc3C#N)C1=O; CN1C(=O
    )C=C(N2CCC[CH](N)C2)N(Cc3cc(F)ccc3C#N)C1
    =O    		 2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni trile;
    SYR-472
    8313
    6RM
    CHEMBL3800265
    ZINC000584904924    		 10 C18 H17 F N2 O3 S InChI=1S/C18H17FN2O3S/c1-
    10-17(15-6-11(15)8-22)21-
    16(23)7-13(20-18(21)25-10
    )9-24-14-4-2-12(19)3-5-14
    /h2-5,7,11,15,22H,6,8-9H2
    ,1H3/t11-,15+/m0/s1;
    CJDCZVBFZVDWJU-XHDPSFHLSA-N    		 CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)C4
    CC4CO; CC1=C([CH]2C[CH]2CO)N3C(=O)C=C(CO
    c4ccc(F)cc4)N=C3S1; CC1=C([C@@H]2C[C@H]2
    CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1; CC1=
    C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)[C@@H]
    4C[C@H]4CO    		 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
    8314
    6RN
    ZINC000000157673    		 1 C13 H14 N2 O InChI=1S/C13H14N2O/c1-16-
    13-7-5-11(6-8-13)15-10-12
    -4-2-3-9-14-12/h2-9,15H,1
    0H2,1H3;
    VZYUNDIQWDHYLW-UHFFFAOYSA-N    		 COc1ccc(cc1)NCc2ccccn2; COc1ccc(NCc2cccc
    n2)cc1; c2(NCc1ncccc1)ccc(OC)cc2    		 4-methoxy-N-[(pyridin-2-yl)methyl]aniline
    8315
    6RO
    ZINC000000093610    		 2 C7 H8 Cl N O2 S InChI=1S/C7H8ClNO2S/c1-12
    (10,11)9-7-4-2-6(8)3-5-7/
    h2-5,9H,1H3;
    TZBQEYJPVLKASB-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccc(Cl)cc1; CS(=O)(=O)Nc1
    ccc(cc1)Cl    		 ~{N}-(4-chlorophenyl)methanesulfonamide
    8316
    6RP
    ZINC000008521102    		 3 C8 H8 N4 O2 InChI=1S/C8H8N4O2/c13-8(1
    4)7(11-5-1-3-9-11)12-6-2-
    4-10-12/h1-7H,(H,13,14);
    NJDSSVBTTVUKHM-UHFFFAOYSA-N    		 OC(=O)C(n1cccn1)n2cccn2; c1cnn(c1)C(C(=O
    )O)n2cccn2    		 bis(pyrzol-1-yl)acetate scorpionate;
    BPZ
    8317
    6RQ
    CHEMBL3793369
    ZINC000017025187    		 4 C9 H11 N3 InChI=1S/C9H11N3/c1-5-3-7
    -8(4-6(5)2)12-9(10)11-7/h
    3-4H,1-2H3,(H3,10,11,12);
    YPFQISHSXCFZMU-UHFFFAOYSA-N    		 Cc1cc2[nH]c(N)nc2cc1C; Cc1cc2c(cc1C)nc([
    nH]2)N    		 5,6-dimethyl-1~{H}-benzimidazol-2-amine
    8318
    6RR    		 1 C11 H16 N2 O2 S InChI=1S/C11H16N2O2S/c1-9
    -11(5-2-6-12-9)13-10-4-3-
    7-16(14,15)8-10/h2,5-6,10
    ,13H,3-4,7-8H2,1H3/t10-/m
    1/s1;
    UTGFIRRMSACIPX-SNVBAGLBSA-N    		 Cc1ncccc1N[CH]2CCC[S](=O)(=O)C2; Cc1nccc
    c1N[C@@H]2CCC[S](=O)(=O)C2; Cc1c(cccn1)N
    C2CCCS(=O)(=O)C2; Cc1c(cccn1)N[C@@H]2CCC
    S(=O)(=O)C2    		 ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine
    8319
    6RS    		 1 C17 H20 N2 O2 InChI=1S/C17H20N2O2/c1-12
    (19-15-5-3-8-18-13(15)2)1
    4-6-7-16-17(11-14)21-10-4
    -9-20-16/h3,5-8,11-12,19H
    ,4,9-10H2,1-2H3/t12-/m0/s
    1;
    XKZPCVJIRSIGQB-LBPRGKRZSA-N    		 C[CH](Nc1cccnc1C)c2ccc3OCCCOc3c2; Cc1c(c
    ccn1)N[C@@H](C)c2ccc3c(c2)OCCCO3; C[C@H]
    (Nc1cccnc1C)c2ccc3OCCCOc3c2; Cc1c(cccn1)
    NC(C)c2ccc3c(c2)OCCCO3    		 ~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-pyridin-3-amine
    8320
    6RT
    CHEMBL4568911
    ZINC000003083154    		 1 C17 H16 N6 InChI=1S/C17H16N6/c1-2-5-
    13(6-3-1)23-8-4-7-14(23)1
    5-18-16(21-9-10-21)20-17(
    19-15)22-11-12-22/h1-8H,9
    -12H2;
    DAZONCQAIYYVKR-UHFFFAOYSA-N    		 c1ccc(cc1)n2cccc2c3nc(nc(n3)N4CC4)N5CC5;
    C1CN1c2nc(nc(n2)c3cccn3c4ccccc4)N5CC5    		 2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine
    8321
    6RU
    CHEMBL4569857
    ZINC000584905253    		 1 C17 H20 N6 InChI=1S/C17H20N6/c1-21(2
    )16-18-15(19-17(20-16)22(
    3)4)14-11-8-12-23(14)13-9
    -6-5-7-10-13/h5-12H,1-4H3;
    YGYIXUFMSVWSAM-UHFFFAOYSA-N    		 CN(C)c1nc(nc(n1)N(C)C)c2cccn2c3ccccc3; C
    N(C)c1nc(nc(n1)c2cccn2c3ccccc3)N(C)C    		 ~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine
    8322
    6RV
    CHEMBL3799213    		 2 C16 H8 Cl F6 N5 O S InChI=1S/C16H8ClF6N5OS/c1
    7-10-3-9(15(18,19)20)26-2
    7(10)5-7-2-11(29)28-12(8-
    1-6(8)4-24)13(16(21,22)23
    )30-14(28)25-7/h2-3,6,8H,
    1,5H2/t6-,8+/m0/s1;
    FTIBNGABJNFFAI-POYBYMJQSA-N    		 c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(SC3=N2)C(F)
    (F)F)[C@@H]4C[C@H]4C#N)C(F)(F)F; FC(F)(F
    )c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[C@@H
    ]4C[C@H]4C#N)C(F)(F)F)n1; c1c(nn(c1Cl)CC
    2=CC(=O)N3C(=C(SC3=N2)C(F)(F)F)C4CC4C#N)
    C(F)(F)F; FC(F)(F)c1cc(Cl)n(CC2=CC(=O)N3
    C(=N2)SC(=C3[CH]4C[CH]4C#N)C(F)(F)F)n1    		 (1~{R},2~{R})-2-[7-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxidanylidene-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
    8323
    6RW
    ZINC000091495797    		 1 C12 H18 N2 O2 S InChI=1S/C12H18N2O2S/c1-9
    -10(6-4-8-13-9)14-11-5-3-
    7-12(11)17(2,15)16/h4,6,8
    ,11-12,14H,3,5,7H2,1-2H3/
    t11-,12+/m1/s1;
    BFFKQDIRHHTNOE-NEPJUHHUSA-N    		 Cc1c(cccn1)NC2CCCC2S(=O)(=O)C; Cc1c(cccn
    1)NC2CCC[C@@H]2S(=O)(=O)C; Cc1ncccc1N[C@
    @H]2CCC[C@@H]2[S](C)(=O)=O; Cc1ncccc1N[C
    H]2CCC[CH]2[S](C)(=O)=O    		 2-methyl-~{N}-[(2~{S})-2-methylsulfonylcyclopentyl]pyridin-3-amine
    8324
    6RX
    ZINC000004495931    		 1 C18 H17 N3 O4 InChI=1S/C18H17N3O4/c1-3-
    21-15-14(16(22)20-18(21)2
    4)12(10-6-4-9(2)5-7-10)13
    -11(19-15)8-25-17(13)23/h
    4-7,12,19H,3,8H2,1-2H3,(H
    ,20,22,24)/t12-/m1/s1;
    MUOCQMZJLRQTRD-GFCCVEGCSA-N    		 CCN1C2=C([C@@H](C3=C(N2)COC3=O)c4ccc(cc4
    )C)C(=O)NC1=O; CCN1C(=O)NC(=O)C2=C1NC3=C
    ([C@H]2c4ccc(C)cc4)C(=O)OC3; CCN1C(=O)NC
    (=O)C2=C1NC3=C([CH]2c4ccc(C)cc4)C(=O)OC3
    ; CCN1C2=C(C(C3=C(N2)COC3=O)c4ccc(cc4)C)
    C(=O)NC1=O    		 (5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione
    8325
    6RY    		 1 C16 H18 N2 O2 InChI=1S/C16H18N2O2/c1-11
    (18-14-4-3-7-17-12(14)2)1
    3-5-6-15-16(10-13)20-9-8-
    19-15/h3-7,10-11,18H,8-9H
    2,1-2H3/t11-/m0/s1;
    UFPSUOFEQKCPHZ-NSHDSACASA-N    		 Cc1c(cccn1)N[C@@H](C)c2ccc3c(c2)OCCO3; C
    [C@H](Nc1cccnc1C)c2ccc3OCCOc3c2; Cc1c(cc
    cn1)NC(C)c2ccc3c(c2)OCCO3; C[CH](Nc1cccn
    c1C)c2ccc3OCCOc3c2    		 ~{N}-[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-pyridin-3-amine
    8326
    6RZ
    ZINC000085726666    		 2 C10 H16 N2 O2 S InChI=1S/C10H16N2O2S/c1-8
    (7-15(3,13)14)12-10-5-4-6
    -11-9(10)2/h4-6,8,12H,7H2
    ,1-3H3/t8-/m1/s1;
    HXYSCWJADZACTE-MRVPVSSYSA-N    		 C[CH](C[S](C)(=O)=O)Nc1cccnc1C; Cc1c(ccc
    n1)N[C@H](C)CS(=O)(=O)C; Cc1c(cccn1)NC(C
    )CS(=O)(=O)C; C[C@H](C[S](C)(=O)=O)Nc1cc
    cnc1C    		 2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine
    8327
    6S0    		 1 C15 H15 N3 S InChI=1S/C15H15N3S/c1-10(
    18-13-4-3-6-16-11(13)2)12
    -8-15-14(17-9-12)5-7-19-1
    5/h3-10,18H,1-2H3/t10-/m0
    /s1;
    BHXCHKMTMFQWLX-JTQLQIEISA-N    		 C[CH](Nc1cccnc1C)c2cnc3ccsc3c2; Cc1c(ccc
    n1)N[C@@H](C)c2cc3c(ccs3)nc2; Cc1c(cccn1
    )NC(C)c2cc3c(ccs3)nc2; C[C@H](Nc1cccnc1C
    )c2cnc3ccsc3c2    		 2-methyl-~{N}-[(1~{S})-1-thieno[3,2-b]pyridin-6-ylethyl]pyridin-3-amine
    8328
    6S1
    CHEMBL4297188
    DB14982
    ZINC000072315647    		 1 C27 H24 N6 InChI=1S/C27H24N6/c28-24-
    21(8-4-17-30-24)25-32-23-
    14-13-22(18-6-2-1-3-7-18)
    31-26(23)33(25)20-11-9-19
    (10-12-20)27(29)15-5-16-2
    7/h1-4,6-14,17H,5,15-16,2
    9H2,(H2,28,30);
    HNFMVVHMKGFCMB-UHFFFAOYSA-N    		 Nc1ncccc1c2nc3ccc(nc3n2c4ccc(cc4)C5(N)CC
    C5)c6ccccc6; c1ccc(cc1)c2ccc3c(n2)n(c(n3
    )c4cccnc4N)c5ccc(cc5)C6(CCC6)N    		 3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
    8329
    6S2
    ZINC000199339459    		 6 C9 H17 N O9 S InChI=1S/C9H17NO9S/c1-4(1
    1)10-6-8(13)7(12)5(19-9(6
    )17-2)3-18-20(14,15)16/h5
    -9,12-13H,3H2,1-2H3,(H,10
    ,11)(H,14,15,16)/t5-,6-,7
    -,8-,9-/m1/s1;
    YXCFEMRJLRBLKN-JGKVKWKGSA-N    		 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1
    OC)COS(=O)(=O)O)O)O; CC(=O)NC1C(C(C(OC1O
    C)COS(=O)(=O)O)O)O; CO[CH]1O[CH](CO[S](O
    )(=O)=O)[CH](O)[CH](O)[CH]1NC(C)=O; CO[C
    @@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H
    ](O)[C@H]1NC(C)=O; OC1C(OC(C(C1O)NC(C)=O
    )OC)COS(O)(=O)=O    		 methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranoside;
    methyl 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranoside;
    methyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucoside;
    methyl 2-acetamido-2-deoxy-6-O-sulfo-D-glucoside;
    methyl 2-acetamido-2-deoxy-6-O-sulfo-glucoside
    8330
    6S3
    CHEMBL4098659    		 1 C20 H22 Cl N5 O InChI=1S/C20H22ClN5O/c1-2
    4-7-9-26(10-8-24)14-5-3-1
    3(4-6-14)18-11-15-16(21)1
    2-17(19(22)27)23-20(15)25
    (18)2/h3-6,11-12H,7-10H2,
    1-2H3,(H2,22,27);
    ZHUIPHDJCHSZFK-UHFFFAOYSA-N    		 Cn1c(cc2c1nc(cc2Cl)C(=O)N)c3ccc(cc3)N4CC
    N(CC4)C; CN1CCN(CC1)c2ccc(cc2)c3cc4c(Cl)
    cc(nc4n3C)C(N)=O    		 4-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide
    8331
    6S4
    CHEMBL4538578
    ZINC000034651176    		 1 C14 H20 N2 O InChI=1S/C14H20N2O/c1-14(
    2,3)16-13(17)12-8-10-6-4-
    5-7-11(10)9-15-12/h4-7,12
    ,15H,8-9H2,1-3H3,(H,16,17
    )/t12-/m0/s1;
    DMJXRYSGXCLCFP-LBPRGKRZSA-N    		 CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1; CC(C)
    (C)NC(=O)C1Cc2ccccc2CN1; CC(C)(C)NC(=O)[
    CH]1Cc2ccccc2CN1    		 (3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
    8332
    6S5
    ZINC000035380238    		 1 C21 H25 N3 O3 InChI=1S/C21H25N3O3/c25-2
    0(23-14-18-6-3-11-27-18)1
    5-7-9-24(10-8-15)21(26)19
    -12-16-4-1-2-5-17(16)13-2
    2-19/h1-6,11,15,19,22H,7-
    10,12-14H2,(H,23,25)/t19-
    /m0/s1;
    CHWQZRDDUSGKFB-IBGZPJMESA-N    		 c1ccc2c(c1)C[C@H](NC2)C(=O)N3CCC(CC3)C(=
    O)NCc4ccco4; c1ccc2c(c1)CC(NC2)C(=O)N3CC
    C(CC3)C(=O)NCc4ccco4; O=C(NCc1occc1)C2CC
    N(CC2)C(=O)[C@@H]3Cc4ccccc4CN3; O=C(NCc1
    occc1)C2CCN(CC2)C(=O)[CH]3Cc4ccccc4CN3    		 (S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
    8333
    6S6    		 3 C15 H28 N4 O6 InChI=1S/C15H28N4O6/c16-1
    9-18-8-6-4-2-1-3-5-7-17-1
    0-9(15(24)25)11(20)13(22)
    14(23)12(10)21/h9-14,17,2
    0-23H,1-8H2,(H,24,25)/t9-
    ,10+,11+,12-,13-,14-/m0/s
    1;
    HMWYQBVREFKFKY-KTEZLCCFSA-N    		 O[CH]1[CH](O)[CH](O)[CH]([CH](NCCCCCCCCN
    =[N+]=[N-])[CH]1O)C(O)=O; O[C@@H]1[C@@H]
    (O)[C@H](O)[C@H]([C@@H](NCCCCCCCCN=[N+]=
    [N-])[C@@H]1O)C(O)=O; C(CCCCN=[N+]=[N-])
    CCCNC1C(C(C(C(C1O)O)O)O)C(=O)O; C(CCCCN=
    [N+]=[N-])CCCN[C@@H]1[C@@H]([C@H]([C@@H]
    ([C@H]([C@H]1O)O)O)O)C(=O)O    		 (1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
    8334
    6S7
    ZINC000203709712    		 8 C16 H26 N4 O InChI=1S/C16H26N4O/c1-19(
    2)3-4-21-16-6-15(9-18-10-
    16)20-11-13-5-14(12-20)8-
    17-7-13/h6,9-10,13-14,17H
    ,3-5,7-8,11-12H2,1-2H3/t1
    3-,14+;
    YXMGPQOPWMCEQM-OKILXGFUSA-N    		 CN(C)CCOc1cc(cnc1)N2CC3CC(C2)CNC3; CN(C)
    CCOc1cncc(c1)N2C[CH]3CNC[CH](C3)C2; CN(C
    )CCOc1cc(cnc1)N2C[C@@H]3C[C@H](C2)CNC3;
    CN(C)CCOc1cncc(c1)N2C[C@H]3CNC[C@H](C3)C
    2    		 2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)-N,N-dimethylethanamine;
    2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine
    8335
    6S8    		 2 C42 H79 N O8 InChI=1S/C42H79NO8/c1-3-5
    -7-9-11-13-15-17-18-20-22
    -24-26-28-30-32-38(46)43-
    35(34-50-42-41(49)40(48)3
    9(47)37(33-44)51-42)36(45
    )31-29-27-25-23-21-19-16-
    14-12-10-8-6-4-2/h17-18,2
    9,31,35-37,39-42,44-45,47
    -49H,3-16,19-28,30,32-34H
    2,1-2H3,(H,43,46)/b18-17-
    ,31-29+/t35-,36+,37+,39-,
    40-,41+,42+/m0/s1;
    MVGFIPNJBNBHNC-VTRIZHIOSA-N    		 CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)
    O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O; CCCCCCCC
    CCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H]
    (CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCC
    C\C=C/CCCCCCCC; CCCCCCCCCCCCCC=C[CH](O)[
    CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
    )NC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCC
    /C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C
    @H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC/C=C\
    CCCCCCCC)O    		 (~{Z})-~{N}-[(~{E},2~{S},3~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadec-9-enamide;
    N-(9Z-octadecenoyl)-1-beta-galactosyl-sphing-4-enine
    8336
    6S9
    CHEMBL2408788
    ZINC000096273266    		 1 C20 H18 N6 O InChI=1S/C20H18N6O/c1-13-
    9-15(7-8-21-13)19-16-12-2
    2-18(10-17(16)25-26-19)24
    -20(27)23-11-14-5-3-2-4-6
    -14/h2-10,12H,11H2,1H3,(H
    ,25,26)(H2,22,23,24,27);
    XNCYRRXMFCUPKS-UHFFFAOYSA-N    		 Cc1cc(ccn1)c2c3cnc(cc3[nH]n2)NC(=O)NCc4c
    cccc4; Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NCc4
    ccccc4)ncc23    		 1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea
    8337
    6SA
    DB03971
    ZINC000263620734    		 1 C37 H63 N O28 InChI=1S/C37H63NO28/c1-8-
    15(19(46)26(53)35(59-8)65
    -31-12(5-41)62-34(28(55)2
    3(31)50)58-7-14-18(45)20(
    47)25(52)33(57)60-14)38-1
    0-2-9(3-39)30(22(49)16(10
    )43)64-37-29(56)24(51)32(
    13(6-42)63-37)66-36-27(54
    )21(48)17(44)11(4-40)61-3
    6/h2,8,10-57H,3-7H2,1H3/t
    8-,10+,11-,12-,13-,14-,15
    -,16+,17-,18-,19+,20+,21+
    ,22-,23-,24-,25-,26-,27-,
    28-,29-,30-,31-,32-,33-,3
    4+,35-,36-,37-/m1/s1;
    MBNITLCAVXHYER-DHAMQIFDSA-N    		 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C
    @@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)
    [C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@
    @H]1N[C@H]4C=C(CO)[C@@H](O[C@H]5O[C@H](C
    O)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H]
    (O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]
    4O; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(
    C(C(C(O3)O)O)O)O)CO)O)O)NC4C=C(C(C(C4O)O
    )OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O
    )O)O)CO; C[CH]1O[CH](O[CH]2[CH](O)[CH](O
    )[CH](OC[CH]3O[CH](O)[CH](O)[CH](O)[CH]3
    O)O[CH]2CO)[CH](O)[CH](O)[CH]1N[CH]4C=C(
    CO)[CH](O[CH]5O[CH](CO)[CH](O[CH]6O[CH](
    CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)[C
    H](O)[CH]4O; C[C@@H]1[C@H]([C@@H]([C@H](
    [C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C
    @H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@
    H](O3)O)O)O)O)CO)O)O)N[C@H]4C=C([C@H]([C
    @@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@
    H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@
    H]([C@H](O6)CO)O)O)O)O)O)CO; O(C4C(=CC(N
    C3C(OC(OC2C(O)C(O)C(OCC1OC(O)C(O)C(O)C1O
    )OC2CO)C(O)C3O)C)C(O)C4O)CO)C6OC(C(OC5OC
    (CO)C(O)C(O)C5O)C(O)C6O)CO    		 ACARBOSE DERIVED HEXASACCHARIDE;
    4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)-BETA-D-ARABINO-HEXOPYRANOSE
    8338
    6SB
    CHEMBL412272
    ZINC000004282168    		 3 C26 H45 N O6 S InChI=1S/C26H45NO6S/c1-16
    (4-9-24(30)27-12-13-34(31
    ,32)33)20-7-8-21-19-6-5-1
    7-14-18(28)10-11-25(17,2)
    22(19)15-23(29)26(20,21)3
    /h16-23,28-29H,4-15H2,1-3
    H3,(H,27,30)(H,31,32,33)/
    t16-,17-,18-,19+,20-,21+,
    22+,23+,25+,26-/m1/s1;
    AWDRATDZQPNJFN-VAYUFCLWSA-N    		 C[CH](CCC(=O)NCC[S](O)(=O)=O)[CH]1CC[CH]
    2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH]
    (O)[C]12C; C[C@H](CCC(=O)NCC[S](O)(=O)=O
    )[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)
    CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C; C[C@H]
    (CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@
    @]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC
    [C@H](C4)O)C)O)C; CC(CCC(=O)NCCS(=O)(=O)
    O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C    		 Taurodeoxycholate;
    2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6 ,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
    8339
    6SC
    CHEMBL401377
    DB07210
    ZINC000028957141    		 1 C18 H14 Br N5 InChI=1S/C18H14BrN5/c19-1
    5-12-22-24-17(21-11-13-6-
    8-20-9-7-13)10-16(23-18(1
    5)24)14-4-2-1-3-5-14/h1-1
    0,12,21H,11H2;
    JECHSYMSTXETFI-UHFFFAOYSA-N    		 Brc1cnn2c(NCc3ccncc3)cc(nc12)c4ccccc4; B
    rc1cnn2c(cc(nc12)c3ccccc3)NCc4ccncc4; c1
    ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4ccncc4    		 3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
    8340
    6SD
    CHEMBL3751985
    ZINC000014989398    		 4 C10 H11 N3 O InChI=1S/C10H11N3O/c1-14-
    8-4-2-7(3-5-8)9-6-10(11)1
    3-12-9/h2-6H,1H3,(H3,11,1
    2,13);
    UPAGEJODHNVJNM-UHFFFAOYSA-N    		 COc1ccc(cc1)c2cc([nH]n2)N; COc1ccc(cc1)c
    2cc(N)[nH]n2    		 3-(4-methoxyphenyl)-1~{H}-pyrazol-5-amine
    8341
    6SE    		 1 H2 Se3 InChI=1S/H2Se3/c1-3-2/h1-
    2H;
    GCOIQPYHRLRHMQ-UHFFFAOYSA-N    		 [SeH][Se][SeH] triselane
    8342
    6SF
    ZINC000011945836    		 1 C8 H9 Cl2 N O InChI=1S/C8H9Cl2NO/c9-7-2
    -1-6(5-8(7)10)12-4-3-11/h
    1-2,5H,3-4,11H2;
    RXPLSUNVXZROEH-UHFFFAOYSA-N    		 NCCOc1ccc(Cl)c(Cl)c1; c1cc(c(cc1OCCN)Cl)
    Cl    		 2-[3,4-bis(chloranyl)phenoxy]ethanamine
    8343
    6SG    		 2 C23 H22 Fe N4 O7 S InChI=1S/C18H21N4O7S.C5H.
    Fe/c19-12(18(28)29)5-6-14
    (23)22-13(17(27)21-8-16(2
    5)26)9-30-10-15(24)20-7-1
    1-3-1-2-4-11;1-2-4-5-3-1;
    /h9,12,14,22-23H,5-8,10,1
    9H2,(H,20,24)(H,21,27)(H,
    25,26)(H,28,29);1H;/b13-9
    -;;/t12-,14-;;/m0../s1;
    YCCQHRSSRZGKAH-KIQGZJGMSA-N    		 C(C[C@@H](N/C(=C\SCC(=O)NCC12C3=C4[Fe]31
    56789(C4=C52)C1C6=C7C8=C91)/C(=O)NCC(=O)
    O)O)[C@@H](C(=O)O)N; [Fe].N[C@@H](CC[C@H
    ](O)N\C(=C/SCC(=O)NCC1C=CC=C1)C(=O)NCC(O
    )=O)C(O)=O.C2C=CC=C2; [Fe].N[CH](CC[CH](
    O)NC(=CSCC(=O)NCC1C=CC=C1)C(=O)NCC(O)=O)
    C(O)=O.C2C=CC=C2; C(CC(NC(=CSCC(=O)NCC12
    C3=C4[Fe]3156789(C4=C52)C1C6=C7C8=C91)C(
    =O)NCC(=O)O)O)C(C(=O)O)N    		 S-[N-(ferrocenylmethyl)carbamoylmethyl]-glutathione
    8344
    6SH
    CHEMBL3939964
    ZINC000584905200    		 1 C28 H34 N6 O3 InChI=1S/C28H34N6O3/c29-2
    5-23(18-32-34(25)22-9-5-2
    -6-10-22)28(37)31-17-20-1
    1-14-21(15-12-20)27(36)33
    -24(26(30)35)16-13-19-7-3
    -1-4-8-19/h2,5-6,9-12,14-
    15,18-19,24H,1,3-4,7-8,13
    ,16-17,29H2,(H2,30,35)(H,
    31,37)(H,33,36)/t24-/m0/s
    1;
    RXVCNLNARLCLHQ-DEOSSOPVSA-N    		 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=
    O)NC(CCC4CCCCC4)C(=O)N)N; NC(=O)[CH](CCC
    1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4c
    cccc4)cc2; NC(=O)[C@H](CCC1CCCCC1)NC(=O)
    c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2; c1c
    cc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N
    [C@@H](CCC4CCCCC4)C(=O)N)N    		 5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    8345
    6SI    		 2 C14 H23 N8 O2 S InChI=1S/C14H22N8O2S/c15-
    8-21-3-1-9(6-21)13(24)19-
    14-18-10-2-4-22(7-11(10)2
    5-14)12(23)5-17-20-16/h8-
    9,15,17,20H,1-7,16H2,(H,1
    8,19,24)/p+1/b15-8+/t9-/m
    0/s1;
    SIHVOGFUBUCGRF-HVIDBACLSA-O    		 N[NH2+]NCC(=O)N1CCc2nc(NC(=O)[CH]3CCN(C3
    )C=N)sc2C1; C1CN(Cc2c1nc(s2)NC(=O)C3CCN(
    C3)C=N)C(=O)CN[NH2+]N; [H]/N=C/N1CC[C@@H
    ](C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)CN[NH2+
    ]N; N[NH2+]NCC(=O)N1CCc2nc(NC(=O)[C@H]3C
    CN(C3)C=N)sc2C1    		 (3~{S})-~{N}-[5-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethanoyl]-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1-(iminomethyl)pyrrolidine-3-carboxamide
    8346
    6SJ
    CHEMBL4739921
    ZINC000584905117    		 1 C25 H25 Cl2 N3 O3 InChI=1S/C25H25Cl2N3O3/c2
    6-16-3-1-2-15(10-16)22-23
    -20(8-9-29(23)13-21(31)32
    )30(12-14-4-5-14)25(22)18
    -7-6-17(27)11-19(18)28-24
    (25)33/h1-3,6-7,10-11,14,
    20,22-23H,4-5,8-9,12-13H2
    ,(H,28,33)(H,31,32)/t20-,
    22-,23+,25+/m0/s1;
    PECRYANCKVXSRI-FDHFVPJWSA-N    		 c1cc(cc(c1)Cl)C2C3C(CCN3CC(=O)O)N(C24c5c
    cc(cc5NC4=O)Cl)CC6CC6; c1cc(cc(c1)Cl)[C@
    H]2[C@H]3[C@H](CCN3CC(=O)O)N([C@]24c5ccc
    (cc5NC4=O)Cl)CC6CC6; OC(=O)CN1CC[CH]2[CH
    ]1[CH](c3cccc(Cl)c3)[C]4(N2CC5CC5)C(=O)N
    c6cc(Cl)ccc46; OC(=O)CN1CC[C@H]2[C@@H]1[
    C@H](c3cccc(Cl)c3)[C@@]4(N2CC5CC5)C(=O)N
    c6cc(Cl)ccc46    		 2-[(3~{S},3'~{a}~{S},6'~{S},6'~{a}~{S})-6-chloranyl-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,5'-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole]-1'-yl]ethanoic acid
    8347
    6SK
    CHEMBL4785458
    ZINC000584904931    		 1 C22 H25 Cl2 N3 O InChI=1S/C22H25Cl2N3O/c1-
    21(2,3)12-27-11-17(25)19(
    13-5-4-6-14(23)9-13)22(27
    )16-8-7-15(24)10-18(16)26
    -20(22)28/h4-10,17,19H,11
    -12,25H2,1-3H3,(H,26,28)/
    t17-,19+,22-/m1/s1;
    CWDGHXCEKKZGEC-ZWCUEREDSA-N    		 CC(C)(C)CN1C[C@@H](N)[C@H](c2cccc(Cl)c2)
    [C@]13C(=O)Nc4cc(Cl)ccc34; CC(C)(C)CN1C[
    CH](N)[CH](c2cccc(Cl)c2)[C]13C(=O)Nc4cc(
    Cl)ccc34; CC(C)(C)CN1CC(C(C12c3ccc(cc3NC
    2=O)Cl)c4cccc(c4)Cl)N; CC(C)(C)CN1C[C@H]
    ([C@@H]([C@@]12c3ccc(cc3NC2=O)Cl)c4cccc(
    c4)Cl)N    		 (3~{S},3'~{S},4'~{S})-4'-azanyl-6-chloranyl-3'-(3-chlorophenyl)-1'-(2,2-dimethylpropyl)spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one
    8348
    6SL
    CHEMBL83103
    ZINC000000050724    		 1 C12 H9 N3 InChI=1S/C12H9N3/c1-2-6-1
    1-10(5-1)14-12(15-11)9-4-
    3-7-13-8-9/h1-8H,(H,14,15
    );
    BOUOQESVDURNSB-UHFFFAOYSA-N    		 [nH]1c2ccccc2nc1c3cccnc3; c1ccc2c(c1)[nH
    ]c(n2)c3cccnc3    		 2-pyridin-3-yl-1~{H}-benzimidazole
    8349
    6SM
    ZINC000011804329    		 2 C5 H3 Cl N2 O2 InChI=1S/C5H3ClN2O2/c6-3-
    1-7-2-8-4(3)5(9)10/h1-2H,
    (H,9,10);
    AXGQUUGCTSWSMC-UHFFFAOYSA-N    		 c1c(c(ncn1)C(=O)O)Cl; OC(=O)c1ncncc1Cl 5-chloranylpyrimidine-4-carboxylic acid
    8350
    6SN
    ZINC000001403937    		 1 C9 H7 Cl2 N3 InChI=1S/C9H7Cl2N3/c10-6-
    2-1-5(3-7(6)11)8-4-9(12)1
    4-13-8/h1-4H,(H3,12,13,14
    );
    YKEDJVVQHWJYBR-UHFFFAOYSA-N    		 Nc1cc([nH]n1)c2ccc(Cl)c(Cl)c2; c1cc(c(cc
    1c2cc(n[nH]2)N)Cl)Cl    		 5-(3,4-dichlorophenyl)-1~{H}-pyrazol-3-amine
    8351
    6SO
    CHEMBL1288716
    ZINC000000077277    		 4 C10 H11 Cl N2 InChI=1S/C10H11ClN2/c11-8
    -1-2-10-9(5-8)7(3-4-12)6-
    13-10/h1-2,5-6,13H,3-4,12
    H2;
    FVQKQPVVCKOWLM-UHFFFAOYSA-N    		 NCCc1c[nH]c2ccc(Cl)cc12; c1cc2c(cc1Cl)c(
    c[nH]2)CCN    		 2-(5-chloranyl-1~{H}-indol-3-yl)ethanamine
    8352
    6SP
    ZINC000001574930    		 1 C4 H9 N O InChI=1S/C4H9NO/c6-4-1-2-
    5-3-4/h4-6H,1-3H2/t4-/m0/
    s1;
    JHHZLHWJQPUNKB-BYPYZUCNSA-N    		 C1CNC[C@H]1O; OC1CCNC1; O[C@H]1CCNC1; C1
    CNCC1O; O[CH]1CCNC1    		 (3S)-pyrrolidin-3-ol
    8353
    6SQ
    CHEMBL4073472    		 2 C20 H20 Cl N O2 InChI=1S/C20H20ClNO2/c1-1
    4(23)15-5-7-19(8-6-15)22-
    11-9-16(10-12-22)20(24)17
    -3-2-4-18(21)13-17/h2-8,1
    3,16H,9-12H2,1H3;
    LWMBRHVWMVSCBD-UHFFFAOYSA-N    		 CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(c3
    )Cl; CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cc
    cc(Cl)c3    		 1-[4-[4-(3-chlorophenyl)carbonylpiperidin-1-yl]phenyl]ethanone
    8354
    6SR
    CHEMBL4074543    		 4 C21 H20 N2 O4 InChI=1S/C21H20N2O4/c24-1
    8-5-1-14-11-16(3-4-17(14)
    18)22-7-9-23(10-8-22)21(2
    5)15-2-6-19-20(12-15)27-1
    3-26-19/h2-4,6,11-12H,1,5
    ,7-10,13H2;
    JAFWBQRYWNPFPG-UHFFFAOYSA-N    		 O=C1CCc2cc(ccc12)N3CCN(CC3)C(=O)c4ccc5OC
    Oc5c4; c1cc2c(cc1C(=O)N3CCN(CC3)c4ccc5c(
    c4)CCC5=O)OCO2    		 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one
    8355
    6SS
    CHEMBL4756922
    ZINC000584905222    		 6 C27 H26 Cl2 F N3 O2 InChI=1S/C27H26Cl2FN3O2/c
    1-3-35-18-7-4-6-16(12-18)
    14-33-15(2)25(31)23(19-8-
    5-9-21(29)24(19)30)27(33)
    20-11-10-17(28)13-22(20)3
    2-26(27)34/h4-13,15,23,25
    H,3,14,31H2,1-2H3,(H,32,3
    4)/t15-,23-,25+,27+/m0/s1;
    VTZPRLPCZBTKSH-VFICKSILSA-N    		 CCOc1cccc(CN2[C@@H](C)[C@@H](N)[C@H](c3c
    ccc(Cl)c3F)[C@]24C(=O)Nc5cc(Cl)ccc45)c1;
    CCOc1cccc(CN2[CH](C)[CH](N)[CH](c3cccc(
    Cl)c3F)[C]24C(=O)Nc5cc(Cl)ccc45)c1; CCOc
    1cccc(c1)CN2[C@H]([C@H]([C@@H]([C@@]23c4
    ccc(cc4NC3=O)Cl)c5cccc(c5F)Cl)N)C; CCOc1
    cccc(c1)CN2C(C(C(C23c4ccc(cc4NC3=O)Cl)c5
    cccc(c5F)Cl)N)C    		 (3~{S},3'~{S},4'~{S},5'~{S})-4'-azanyl-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-[(3-ethoxyphenyl)methyl]-5'-methyl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one
    8356
    6ST
    CHEMBL4776839
    ZINC000584904919    		 1 C30 H26 Cl2 F N3 O3 InChI=1S/C30H26Cl2FN3O3/c
    31-18-10-11-20-23(12-18)3
    5-29(39)30(20)25(19-2-1-3
    -21(32)26(19)33)27-24(36(
    30)14-15-4-5-15)13-22(34-
    27)16-6-8-17(9-7-16)28(37
    )38/h1-3,6-12,15,22,24-25
    ,27,34H,4-5,13-14H2,(H,35
    ,39)(H,37,38)/t22-,24+,25
    +,27-,30-/m1/s1;
    CCPUFNJKOGKOOG-AFKAWQRRSA-N    		 OC(=O)c1ccc(cc1)[C@H]2C[C@H]3[C@@H](N2)[
    C@H](c4cccc(Cl)c4F)[C@@]5(N3CC6CC6)C(=O)
    Nc7cc(Cl)ccc57; c1cc(c(c(c1)Cl)F)[C@H]2[
    C@H]3[C@H](C[C@@H](N3)c4ccc(cc4)C(=O)O)N
    ([C@]25c6ccc(cc6NC5=O)Cl)CC7CC7; OC(=O)c
    1ccc(cc1)[CH]2C[CH]3[CH](N2)[CH](c4cccc(
    Cl)c4F)[C]5(N3CC6CC6)C(=O)Nc7cc(Cl)ccc57
    ; c1cc(c(c(c1)Cl)F)C2C3C(CC(N3)c4ccc(cc4
    )C(=O)O)N(C25c6ccc(cc6NC5=O)Cl)CC7CC7    		 4-[(2~{R},3~{a}~{S},5~{S},6~{S},6~{a}~{S})-6'-chloranyl-6-(3-chloranyl-2-fluoranyl-phenyl)-4-(cyclopropylmethyl)-2'-oxidanylidene-spiro[1,2,3,3~{a},6,6~{a}-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1~{H}-indole]-2-yl]benzoic acid
    8357
    6SU
    CHEMBL1384742
    ZINC000000143593    		 11 C9 H11 N O4 S InChI=1S/C9H11NO4S/c1-14-
    9(11)7-4-3-5-8(6-7)10-15(
    2,12)13/h3-6,10H,1-2H3;
    UQIOKJVVJMHUTP-UHFFFAOYSA-N    		 COC(=O)c1cccc(c1)NS(=O)(=O)C; COC(=O)c1c
    ccc(N[S](C)(=O)=O)c1    		 methyl 3-(methylsulfonylamino)benzoate
    8358
    6SV
    ZINC000000046867    		 1 C12 H22 N2 O2 InChI=1S/C12H22N2O2/c15-1
    2(13-9-11-7-4-8-16-11)14-
    10-5-2-1-3-6-10/h10-11H,1
    -9H2,(H2,13,14,15)/t11-/m
    1/s1;
    RYUZWZOTJULRNS-LLVKDONJSA-N    		 C1CCC(CC1)NC(=O)NC[C@H]2CCCO2; C1CCC(CC1
    )NC(=O)NCC2CCCO2; O=C(NC[CH]1CCCO1)NC2CC
    CCC2; O=C(NC[C@H]1CCCO1)NC2CCCCC2    		 1-cyclohexyl-3-[[(2~{R})-oxolan-2-yl]methyl]urea
    8359
    6SW
    ZINC000004095503    		 1 C10 H11 N4 O7 P InChI=1S/C10H11N4O7P/c15-
    6-7-4(1-19-22(17,18)21-7)
    20-10(6)14-3-13-5-8(14)11
    -2-12-9(5)16/h2-4,6-7,10,
    15H,1H2,(H,17,18)(H,11,12
    ,16)/t4-,6-,7-,10-/m1/s1;
    DMJWGQPYNRPLGA-KQYNXXCUSA-N    		 O[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3cnc
    4C(=O)NC=Nc34; c1nc2c(n1[C@H]3[C@@H]([C@
    H]4[C@H](O3)COP(=O)(O4)O)O)N=CNC2=O; O[C
    @@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3
    cnc4C(=O)NC=Nc34; c1nc2c(n1C3C(C4C(O3)CO
    P(=O)(O4)O)O)N=CNC2=O    		 Inosine-3',5'-cyclic monophosphate;
    cIMP
    8360
    6SX    		 1 C10 H11 N4 O6 P InChI=1S/C10H11N4O6P/c15-
    7-8-6(2-18-21(16,17)20-8)
    19-10(7)14-4-13-5-1-11-3-
    12-9(5)14/h1,3-4,6-8,10,1
    5H,2H2,(H,16,17)/t6-,7-,8
    -,10-/m1/s1;
    AVSJXTVPIHQRPY-FDDDBJFASA-N    		 c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H
    ](O3)COP(=O)(O4)O)O; c1c2c(ncn1)n(cn2)C3
    C(C4C(O3)COP(=O)(O4)O)O; O[CH]1[CH]2O[P]
    (O)(=O)OC[CH]2O[CH]1n3cnc4cncnc34; O[C@@
    H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1n3cn
    c4cncnc34    		 Purine riboside-3',5'-cyclic monophosphate;
    cPuMP
    8361
    6SY
    ZINC000013551795    		 3 C9 H11 N2 O8 P InChI=1S/C9H11N2O8P/c12-5
    -1-2-11(9(14)10-5)8-6(13)
    7-4(18-8)3-17-20(15,16)19
    -7/h1-2,4,6-8,13H,3H2,(H,
    15,16)(H,10,12,14)/t4-,6-
    ,7-,8-/m1/s1;
    NXIHNBWNDCFCGL-XVFCMESISA-N    		 O[CH]1[CH]2O[P](O)(=O)OC[CH]2O[CH]1N3C=C
    C(=O)NC3=O; C1C2C(C(C(O2)N3C=CC(=O)NC3=O
    )O)OP(=O)(O1)O; C1[C@@H]2[C@H]([C@H]([C@
    @H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(O1)O; O[
    C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]1N
    3C=CC(=O)NC3=O    		 Uridine-3',5'-cyclic monophosphate;
    cUMP
    8362
    6SZ
    ZINC000038580933    		 1 C10 H12 N5 O6 P InChI=1S/C10H12N5O6P/c11-
    10-12-1-4-8(14-10)15(3-13
    -4)9-6(16)7-5(20-9)2-19-2
    2(17,18)21-7/h1,3,5-7,9,1
    6H,2H2,(H,17,18)(H2,11,12
    ,14)/t5-,6-,7-,9-/m1/s1;
    ZZUVWWINFTZMGV-JXOAFFINSA-N    		 Nc1ncc2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[
    C@H]4[C@H]3O)c2n1; c1c2c(nc(n1)N)n(cn2)[
    C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)
    O; c1c2c(nc(n1)N)n(cn2)C3C(C4C(O3)COP(=O
    )(O4)O)O; Nc1ncc2ncn([CH]3O[CH]4CO[P](O)
    (=O)O[CH]4[CH]3O)c2n1    		 2-Aminopurine riboside-3',5'-cyclic monophosphate;
    2-NH2-cPuMP
    8363
    6T0
    CHEMBL1282
    DB00724
    ZINC000019632912    		 8 C14 H16 N4 InChI=1S/C14H16N4/c1-9(2)
    7-18-8-16-12-13(18)10-5-3
    -4-6-11(10)17-14(12)15/h3
    -6,8-9H,7H2,1-2H3,(H2,15,
    17);
    DOUYETYNHWVLEO-UHFFFAOYSA-N    		 CC(C)Cn1cnc2c1c3ccccc3nc2N; CC(C)Cn1cnc2
    c(N)nc3ccccc3c12    		 1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
    8364
    6T1
    ZINC000584904875    		 1 C30 H34 Cl2 N4 O2 InChI=1S/C30H34Cl2N4O2/c3
    1-26-9-8-22(18-27(26)32)1
    1-17-36-20-24(21-36)38-29
    -7-2-1-6-25(29)28-19-23(1
    0-13-33-28)30(37)34-12-5-
    16-35-14-3-4-15-35/h1-2,6
    -10,13,18-19,24H,3-5,11-1
    2,14-17,20-21H2,(H,34,37);
    AGSYPSPYUHOIIZ-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cc(ccn2)C(=O)NCCCN3CCCC3)OC
    4CN(C4)CCc5ccc(c(c5)Cl)Cl; Clc1ccc(CCN2C
    C(C2)Oc3ccccc3c4cc(ccn4)C(=O)NCCCN5CCCC5
    )cc1Cl    		 2-[2-[1-[2-(3,4-dichlorophenyl)ethyl]azetidin-3-yl]oxyphenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide;
    AZ13450370
    8365
    6T2
    CHEMBL2105728
    DB11832
    ZINC000003820043    		 7 C26 H29 N5 O2 InChI=1S/C26H29N5O2/c1-26
    (14-32-15-26)16-33-20-6-7
    -22-21(13-20)28-17-31(22)
    24-8-5-18-3-2-4-23(25(18)
    29-24)30-11-9-19(27)10-12
    -30/h2-8,13,17,19H,9-12,1
    4-16,27H2,1H3;
    DYNHJHQFHQTFTP-UHFFFAOYSA-N    		 CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n
    4)N6CCC(CC6)N; CC1(COC1)COc2ccc3n(cnc3c2
    )c4ccc5cccc(N6CCC(N)CC6)c5n4    		 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine;
    Crenolanib
    8366
    6T3
    CHEMBL2035187
    DB11697
    ZINC000043153645    		 5 C28 H32 N4 O3 InChI=1S/C28H32N4O3/c1-2-
    13-32(12-1)14-17-35-27-9-
    8-25-19-24(27)21-34-16-4-
    3-15-33-20-22-6-5-7-23(18
    -22)26-10-11-29-28(30-25)
    31-26/h3-11,18-19H,1-2,12
    -17,20-21H2,(H,29,30,31)/
    b4-3+;
    HWXVIOGONBBTBY-ONEGZZNKSA-N    		 c1cc2cc(c1)-c3ccnc(n3)Nc4ccc(c(c4)COCC=C
    COC2)OCCN5CCCC5; c1cc2cc(c1)-c3ccnc(n3)N
    c4ccc(c(c4)COC/C=C/COC2)OCCN5CCCC5; C1CC
    N(C1)CCOc2ccc3Nc4nccc(n4)c5cccc(COCC=CCO
    Cc2c3)c5; C1CCN(C1)CCOc2ccc3Nc4nccc(n4)c
    5cccc(COC/C=C/COCc2c3)c5    		 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene
    8367
    6T4
    CHEMBL71189
    ZINC000000074157    		 1 C6 H8 N2 O S InChI=1S/C6H8N2OS/c1-4-3-
    10-6(7-4)8-5(2)9/h3H,1-2H
    3,(H,7,8,9);
    DPDJXTANWGNJOE-UHFFFAOYSA-N    		 CC(=O)Nc1scc(C)n1; Cc1csc(n1)NC(=O)C ~{N}-(4-methyl-1,3-thiazol-2-yl)ethanamide
    8368
    6T5
    CHEMBL4060746
    ZINC000000114363    		 2 C13 H16 N4 O InChI=1S/C13H16N4O/c1-8(2
    )10-4-6-11(7-5-10)14-12-9
    (3)16-17-13(18)15-12/h4-8
    H,1-3H3,(H2,14,15,17,18);
    SRUWPAISQUBIOQ-UHFFFAOYSA-N    		 CC1=NNC(=O)N=C1Nc2ccc(cc2)C(C)C; CC(C)c1
    ccc(NC2=NC(=O)NN=C2C)cc1    		 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one
    8369
    6T6
    ZINC000103529225    		 1 C21 H20 N4 InChI=1S/C21H20N4/c1-21(2
    4-19(20(22)25-21)15-7-3-2
    -4-8-15)18-11-5-9-16(13-1
    8)17-10-6-12-23-14-17/h2-
    14,24-25H,22H2,1H3/t21-/m
    1/s1;
    BLSGQDNQCUBPGO-OAQYLSRUSA-N    		 C[C@@]1(NC(=C(N1)c2ccccc2)N)c3cccc(c3)c4
    cccnc4; n4cccc(c1cc(ccc1)C2(NC(=C(N)N2)c
    3ccccc3)C)c4; C[C@]1(NC(=C(N1)N)c2ccccc2
    )c3cccc(c3)c4cccnc4; CC1(NC(=C(N1)N)c2cc
    ccc2)c3cccc(c3)c4cccnc4; C[C]1(NC(=C(N1)
    c2ccccc2)N)c3cccc(c3)c4cccnc4    		 (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dihydro-1H-imidazol-4-amine
    8370
    6T7
    CHEMBL4084541
    ZINC000061957849    		 1 C12 H11 N3 O3 InChI=1S/C12H11N3O3/c16-1
    1-4-3-10(9-2-1-6-13-8-9)1
    4-15(11)7-5-12(17)18/h1-4
    ,6,8H,5,7H2,(H,17,18);
    FPHNPEYKDLCEEE-UHFFFAOYSA-N    		 OC(=O)CCN1N=C(C=CC1=O)c2cccnc2; c1cc(cnc
    1)C2=NN(C(=O)C=C2)CCC(=O)O    		 3-(6-oxidanylidene-3-pyridin-3-yl-pyridazin-1-yl)propanoic acid
    8371
    6T8
    ZINC000584904967    		 4 C25 H35 B N6 O5 InChI=1S/C25H35BN6O5/c27-
    14-18-10-8-17(9-11-18)13-
    21(31-23(34)19-5-2-1-3-6-
    19)24(35)32-22(7-4-12-30-
    25(28)29)26-36-15-20(33)1
    6-37-26/h1-3,5-6,8-11,20-
    22,33H,4,7,12-16,27H2,(H,
    31,34)(H,32,35)(H4,28,29,
    30)/t21-,22-/m0/s1;
    DYKCMHQIYUDANF-VXKWHMMOSA-N    		 NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@
    H](CCCNC(N)=N)B3OCC(O)CO3)cc1; B1(OCC(CO
    1)O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(cc2)CN)N
    C(=O)c3ccccc3; [H]/N=C(/N)\NCCC[C@@H](B1
    OCC(CO1)O)NC(=O)[C@H](Cc2ccc(cc2)CN)NC(=
    O)c3ccccc3; NCc1ccc(C[CH](NC(=O)c2ccccc2
    )C(=O)N[CH](CCCNC(N)=N)B3OCC(O)CO3)cc1    		 N-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide
    8372
    6T9
    CHEMBL2347367
    ZINC000095601198    		 3 C19 H19 F3 N4 O3 InChI=1S/C19H19F3N4O3/c1-
    3-28-12-5-7-15(24-9-12)16
    (27)25-11-4-6-14(20)13(8-
    11)18(2)19(21,22)10-29-17
    (23)26-18/h4-9H,3,10H2,1-
    2H3,(H2,23,26)(H,25,27)/t
    18-/m1/s1;
    DWKGLYKXNUIYDM-GOSISDBHSA-N    		 CCOc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C]3(C)N
    =C(N)OCC3(F)F; CCOc1ccc(nc1)C(=O)Nc2ccc(
    c(c2)C3(C(COC(=N3)N)(F)F)C)F; CCOc1ccc(n
    c1)C(=O)Nc2ccc(c(c2)[C@@]3(C(COC(=N3)N)(
    F)F)C)F; CCOc1ccc(nc1)C(=O)Nc2ccc(F)c(c2
    )[C@@]3(C)N=C(N)OCC3(F)F; FC1(F)C(N=C(OC
    1)N)(c3cc(NC(=O)c2ncc(OCC)cc2)ccc3F)C    		 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
    8373
    6TA
    CHEMBL3948584
    ZINC000205799034    		 2 C21 H30 N4 O3 InChI=1S/C21H30N4O3/c1-20
    (2,3)28-19(27)24-8-5-21(6
    -9-24)10-17(21)12-23-18(2
    6)25-13-15-4-7-22-11-16(1
    5)14-25/h4,7,11,17H,5-6,8
    -10,12-14H2,1-3H3,(H,23,2
    6)/t17-/m1/s1;
    DLHHFYXNVIMXSY-QGZVFWFLSA-N    		 CC(C)(C)OC(=O)N1CCC2(CC1)C[CH]2CNC(=O)N3
    Cc4ccncc4C3; CC(C)(C)OC(=O)N1CCC2(CC1)C[
    C@@H]2CNC(=O)N3Cc4ccncc4C3; CC(C)(C)OC(=
    O)N1CCC2(CC1)CC2CNC(=O)N3Cc4ccncc4C3    		 ~{tert}-butyl (2~{S})-2-[(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylcarbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
    8374
    6TB
    CHEMBL4583926    		 1 C29 H41 N7 O3 InChI=1S/C29H41N7O3/c1-6-
    22-28(38)34(3)24-18-30-29
    (32-26(24)36(22)21-9-7-8-
    10-21)35(4)23-12-11-19(17
    -25(23)39-5)27(37)31-20-1
    3-15-33(2)16-14-20/h11-12
    ,17-18,20-22H,6-10,13-16H
    2,1-5H3,(H,31,37)/t22-/m1
    /s1;
    ZDNOQFYOJHNBGG-JOCHJYFZSA-N    		 CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)N(C)c
    4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C; CC[CH]1N
    (C2CCCC2)c3nc(ncc3N(C)C1=O)N(C)c4ccc(cc4
    OC)C(=O)NC5CCN(C)CC5; CC[C@H]1N(C2CCCC2)
    c3nc(ncc3N(C)C1=O)N(C)c4ccc(cc4OC)C(=O)N
    C5CCN(C)CC5; CCC1C(=O)N(c2cnc(nc2N1C3CCC
    C3)N(C)c4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C    		 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide;
    (R)-4-((8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl)(methyl)amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
    8375
    6TC
    CHEMBL4574148
    ZINC000584905251    		 1 C32 H32 N4 O3 S InChI=1S/C32H32N4O3S/c1-2
    2(2)39-27-11-8-24(9-12-27
    )20-35(16-14-30(33)37)32(
    38)28-19-34-36(21-23-6-4-
    3-5-7-23)31(28)26-10-13-2
    9-25(18-26)15-17-40-29/h3
    -13,15,17-19,22H,14,16,20
    -21H2,1-2H3,(H2,33,37);
    YEDMOKVDDMHGJC-UHFFFAOYSA-N    		 CC(C)Oc1ccc(cc1)CN(CCC(=O)N)C(=O)c2cnn(c
    2c3ccc4c(c3)ccs4)Cc5ccccc5; CC(C)Oc1ccc(
    CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2c4ccc
    5sccc5c4)cc1    		 ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
    8376
    6TD
    CHEMBL4165354
    ZINC000009530824    		 1 C19 H15 N5 O S InChI=1S/C19H15N5OS/c1-25
    -14-8-6-12(7-9-14)10-17-2
    1-22-19-24(17)23-18(26-19
    )16-11-13-4-2-3-5-15(13)2
    0-16/h2-9,11,20H,10H2,1H3;
    ZXLRTUDCUYHDLP-UHFFFAOYSA-N    		 COc1ccc(cc1)Cc2nnc3n2nc(s3)c4cc5ccccc5[n
    H]4; n1nc3sc(nn3c1Cc2ccc(OC)cc2)c5cc4ccc
    cc4n5; COc1ccc(Cc2nnc3sc(nn23)c4[nH]c5cc
    ccc5c4)cc1    		 2-[3-(4-methoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1H-indole;
    6-(1H-indol-2-yl)-3-(4-methoxybenzyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
    8377
    6TE
    CHEMBL4100431    		 1 C12 H17 N5 O2 S InChI=1S/C12H17N5O2S/c1-1
    7(9-5-8(6-9)16-20(2,18)19
    )12-10-3-4-13-11(10)14-7-
    15-12/h3-4,7-9,16H,5-6H2,
    1-2H3,(H,13,14,15)/t8-,9+;
    QZOGHNDWZHFIJP-DTORHVGOSA-N    		 CN(c1c2cc[nH]c2ncn1)C3CC(C3)NS(=O)(=O)C;
    CN([CH]1C[CH](C1)N[S](C)(=O)=O)c2ncnc3[
    nH]ccc23; CN([C@H]1C[C@H](C1)N[S](C)(=O)
    =O)c2ncnc3[nH]ccc23    		 ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
    8378
    6TF
    CHEMBL4282264    		 1 C25 H24 F4 N4 O5 InChI=1S/C25H24F4N4O5/c1-
    14(25(27,28)29)32(12-15-3
    -5-17(26)6-4-15)20(34)13-
    33-21(35)24(38-23(33)37)1
    0-9-16-11-18(7-8-19(16)24
    )31-22(36)30-2/h3-8,11,14
    H,9-10,12-13H2,1-2H3,(H2,
    30,31,36)/t14-,24+/m0/s1;
    VRVJKILQRBSEAG-LFPIHBKWSA-N    		 C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2
    C(=O)[C@]3(CCc4c3ccc(c4)NC(=O)NC)OC2=O;
    CC(C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)
    C3(CCc4c3ccc(c4)NC(=O)NC)OC2=O; CNC(=O)N
    c1ccc2c(CC[C]23OC(=O)N(CC(=O)N(Cc4ccc(F)
    cc4)[CH](C)C(F)(F)F)C3=O)c1; CNC(=O)Nc1c
    cc2c(CC[C@@]23OC(=O)N(CC(=O)N(Cc4ccc(F)c
    c4)[C@@H](C)C(F)(F)F)C3=O)c1; c3cc4C1(C(
    N(C(=O)O1)CC(N(Cc2ccc(cc2)F)C(C)C(F)(F)F
    )=O)=O)CCc4cc3NC(NC)=O    		 N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide;
    N-(4-fluorobenzyl)-2-((R)-5-(3-methylureido)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-ozazolidine]-3'-yl)-N-((S)-1,1,1-trifluoropropan-2-yl)acetamide
    8379
    6TG
    CHEMBL2180030
    ZINC000068248221    		 1 C23 H23 N5 O InChI=1S/C23H23N5O/c1-14-
    8-20(9-15(2)21(14)29-4)23
    (27-16(3)22(24)28-23)19-7
    -5-6-17(10-19)18-11-25-13
    -26-12-18/h5-13H,1-4H3,(H
    2,24,28)/t23-/m0/s1;
    PZSMDBYYYKPYFV-QHCPKHFHSA-N    		 Cc1cc(cc(c1OC)C)[C@]2(N=C(C(=N2)N)C)c3cc
    cc(c3)c4cncnc4; Cc1cc(cc(c1OC)C)C2(N=C(C
    (=N2)N)C)c3cccc(c3)c4cncnc4; N1=C(C(=NC1
    (c2cc(c(OC)c(c2)C)C)c4cccc(c3cncnc3)c4)N
    )C; COc1c(C)cc(cc1C)[C]2(N=C(C)C(=N2)N)c
    3cccc(c3)c4cncnc4; COc1c(C)cc(cc1C)[C@]2
    (N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4    		 (2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyrimidin-5-ylphenyl)-2H-imidazol-4-amine
    8380
    6TH
    CHEMBL4459217    		 1 C22 H32 Cl N3 O3 InChI=1S/C22H32ClN3O3/c23
    -18-9-8-16(14-27)17(12-18
    )13-25-21(28)20-7-4-10-26
    (20)22(29)19(24)11-15-5-2
    -1-3-6-15/h8-9,12,15,19-2
    0,27H,1-7,10-11,13-14,24H
    2,(H,25,28)/t19-,20+/m1/s
    1;
    DQPDUJDTFYTAKL-UXHICEINSA-N    		 c1cc(c(cc1Cl)CNC(=O)[C@@H]2CCCN2C(=O)[C@
    @H](CC3CCCCC3)N)CO; N[CH](CC1CCCCC1)C(=O
    )N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CO; N[C@H]
    (CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(C
    l)ccc3CO; c1cc(c(cc1Cl)CNC(=O)C2CCCN2C(=
    O)C(CC3CCCCC3)N)CO    		 (2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
    8381
    6TI
    CHEMBL5178312    		 2 C25 H28 N4 O3 InChI=1S/C25H28N4O3/c1-32
    -18-11-9-17(10-12-18)25(1
    3-2-3-14-25)24(31)29-15-5
    -8-22(29)23(30)27-20-6-4-
    7-21-19(20)16-26-28-21/h4
    ,6-7,9-12,16,22H,2-3,5,8,
    13-15H2,1H3,(H,26,28)(H,2
    7,30)/t22-/m1/s1;
    KRGAGJKQQRBFEC-JOCHJYFZSA-N    		 COc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(
    =O)Nc4cccc5[nH]ncc45; COc1ccc(cc1)C2(CCC
    C2)C(=O)N3CCCC3C(=O)Nc4cccc5c4cn[nH]5; C
    Oc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[CH]3C(=O)
    Nc4cccc5[nH]ncc45; COc1ccc(cc1)C2(CCCC2)
    C(=O)N3CCC[C@@H]3C(=O)Nc4cccc5c4cn[nH]5    		 (2R)-N-(2H-indazol-4-yl)-1-[1-(4-methoxyphenyl)cyclopentyl]carbonyl-pyrrolidine-2-carboxamide
    8382
    6TJ
    CHEMBL1705934
    ZINC000000280077    		 1 C15 H11 N O3 InChI=1S/C15H11NO3/c17-14
    -13-10(5-4-8-12(13)15(18)
    19)9-16(14)11-6-2-1-3-7-1
    1/h1-8H,9H2,(H,18,19);
    MGTJLBBOVQWHLG-UHFFFAOYSA-N    		 OC(=O)c1cccc2CN(C(=O)c12)c3ccccc3; c1ccc
    (cc1)N2Cc3cccc(c3C2=O)C(=O)O    		 3-oxidanylidene-2-phenyl-1~{H}-isoindole-4-carboxylic acid
    8383
    6TL
    CHEMBL4754902
    ZINC000584905217    		 1 C33 H40 N6 O InChI=1S/C33H40N6O/c40-33
    (35-13-7-16-37-14-5-6-15-
    37)28-22-27(23-34-24-28)3
    0-9-2-4-11-32(30)39-20-18
    -38(19-21-39)17-12-26-25-
    36-31-10-3-1-8-29(26)31/h
    1-4,8-11,22-25,36H,5-7,12
    -21H2,(H,35,40);
    VCPDGNYFXJYJFB-UHFFFAOYSA-N    		 O=C(NCCCN1CCCC1)c2cncc(c2)c3ccccc3N4CCN(
    CC4)CCc5c[nH]c6ccccc56; c1ccc2c(c1)c(c[n
    H]2)CCN3CCN(CC3)c4ccccc4c5cc(cnc5)C(=O)N
    CCCN6CCCC6    		 5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide;
    AZ506
    8384
    6TM
    CHEMBL4791796
    ZINC000584905215    		 1 C32 H37 Cl2 N7 O InChI=1S/C32H37Cl2N7O/c33
    -27-9-8-23(20-28(27)34)10
    -15-40-16-18-41(19-17-40)
    30-7-2-1-6-24(30)29-21-25
    (26-22-36-38-31(26)37-29)
    32(42)35-11-5-14-39-12-3-
    4-13-39/h1-2,6-9,20-22H,3
    -5,10-19H2,(H,35,42)(H,36
    ,37,38);
    UYKVPOQVUKTFDL-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cc(c3c[nH]nc3n2)C(=O)NCCCN4
    CCCC4)N5CCN(CC5)CCc6ccc(c(c6)Cl)Cl; Clc1
    ccc(CCN2CCN(CC2)c3ccccc3c4cc(C(=O)NCCCN5
    CCCC5)c6c[nH]nc6n4)cc1Cl    		 6-[2-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide;
    AZ931
    8385
    6TN
    CHEMBL4763114
    ZINC000584904904    		 4 C19 H23 N3 O4 InChI=1S/C19H23N3O4/c1-4-
    26-19-20-9-12-10-22(6-5-1
    5(12)21-19)18(25)14-7-13(
    11(2)3)16(23)8-17(14)24/h
    7-9,11,23-24H,4-6,10H2,1-
    3H3;
    BNTRGXQGSZZFCB-UHFFFAOYSA-N    		 CCOc1ncc2CN(CCc2n1)C(=O)c3cc(C(C)C)c(O)c
    c3O; CCOc1ncc2c(n1)CCN(C2)C(=O)c3cc(c(cc
    3O)O)C(C)C    		 [2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-(2-ethoxy-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl)methanone
    8386
    6TO
    ZINC000086008815    		 1 C16 H16 O7 InChI=1S/C16H16O7/c17-11-
    4-1-9(2-5-11)3-6-14(19)23
    -13-8-10(16(21)22)7-12(18
    )15(13)20/h1-6,8,12-13,15
    ,17-18,20H,7H2,(H,21,22)/
    b6-3+/t12-,13-,15+/m1/s1;
    LKLFKFQUYFROPV-ADMZAUMBSA-N    		 c1cc(ccc1/C=C/C(=O)O[C@@H]2C=C(C[C@H]([C
    @@H]2O)O)C(=O)O)O; c1cc(ccc1C=CC(=O)OC2C
    =C(CC(C2O)O)C(=O)O)O; O[C@@H]1CC(=C[C@@H
    ](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O)C(O)=O;
    O[CH]1CC(=C[CH](OC(=O)C=Cc2ccc(O)cc2)[C
    H]1O)C(O)=O    		 (3~{R},4~{S},5~{R})-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid
    8387
    6TP
    CHEMBL1938654
    ZINC000073224615    		 2 C19 H22 N4 O3 S2 InChI=1S/C19H22N4O3S2/c1-
    19(2,3)23-28(25,26)12-7-5
    -11(6-8-12)15-9-13-16(27-
    15)14(18(24)21-4)10-22-17
    (13)20/h5-10,23H,1-4H3,(H
    2,20,22)(H,21,24);
    FVVCSMCEMMLEGG-UHFFFAOYSA-N    		 CNC(=O)c1cnc(N)c2cc(sc12)c3ccc(cc3)[S](=
    O)(=O)NC(C)(C)C; O=S(=O)(NC(C)(C)C)c3ccc
    (c2sc1c(cnc(c1c2)N)C(=O)NC)cc3; CC(C)(C)
    NS(=O)(=O)c1ccc(cc1)c2cc3c(s2)c(cnc3N)C(
    =O)NC    		 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide
    8388
    6TS    		 1 C31 H34 Cl N7 O3 InChI=1S/C31H34ClN7O3/c1-
    2-28(40)37-26-15-8-9-16-2
    7(26)38-29-25(32)21-35-30
    (39-29)36-23-17-19-33-22(
    20-23)12-10-11-18-34-31(4
    1)42-24-13-6-4-3-5-7-14-2
    4/h3-4,8-9,15-17,19-21,24
    H,2,5-7,11,13-14,18H2,1H3
    ,(H,34,41)(H,37,40)(H2,33
    ,35,36,38,39)/b4-3-/t24-/
    m0/s1;
    DLZIOTBNYZNPPK-YJMIJIGASA-N    		 CCC(=O)Nc1ccccc1Nc2nc(Nc3ccnc(c3)C#CCCNC
    (=O)O[C@@H]4CCC\C=C/CC4)ncc2Cl; CCC(=O)N
    c1ccccc1Nc2c(cnc(n2)Nc3ccnc(c3)C#CCCNC(=
    O)OC4CCCC=CCC4)Cl; CCC(=O)Nc1ccccc1Nc2c(
    cnc(n2)Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC
    /C=C\CC4)Cl; CCC(=O)Nc1ccccc1Nc2nc(Nc3cc
    nc(c3)C#CCCNC(=O)O[CH]4CCCC=CCC4)ncc2Cl    		 [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate
    8389
    6TT
    ZINC000584905007    		 1 C20 H19 F3 N6 O2 InChI=1S/C20H19F3N6O2/c1-
    3-17(30)27-15-6-4-5-7-16(
    15)28-18-14(20(21,22)23)1
    1-25-19(29-18)26-12-8-13(
    31-2)10-24-9-12/h4-11H,3H
    2,1-2H3,(H,27,30)(H2,25,2
    6,28,29);
    GGUZEGQAJBEJAF-UHFFFAOYSA-N    		 CCC(=O)Nc1ccccc1Nc2c(cnc(n2)Nc3cc(cnc3)O
    C)C(F)(F)F; CCC(=O)Nc1ccccc1Nc2nc(Nc3cnc
    c(OC)c3)ncc2C(F)(F)F    		 ~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide
    8390
    6TU
    ZINC000000211889    		 1 C19 H17 N O4 InChI=1S/C19H17NO4/c1-3-6
    -16-14-9-5-10-15(19(22)23
    )17(14)18(21)20(16)12-7-4
    -8-13(11-12)24-2/h3-5,7-1
    1,16H,1,6H2,2H3,(H,22,23)
    /t16-/m0/s1;
    PDSXXDOIHKJRKJ-INIZCTEOSA-N    		 COc1cccc(c1)N2[C@H](c3cccc(c3C2=O)C(=O)O
    )CC=C; COc1cccc(c1)N2C(c3cccc(c3C2=O)C(=
    O)O)CC=C; COc1cccc(c1)N2[CH](CC=C)c3cccc
    (C(O)=O)c3C2=O; COc1cccc(c1)N2[C@@H](CC=
    C)c3cccc(C(O)=O)c3C2=O    		 (1~{S})-2-(3-methoxyphenyl)-3-oxidanylidene-1-prop-2-enyl-1~{H}-isoindole-4-carboxylic acid
    8391
    6TV
    CHEMBL343437
    ZINC000027549726    		 2 C14 H19 N3 O2 S InChI=1S/C14H19N3O2S/c1-2
    -7-15-9-10-17-20(18,19)14
    -5-3-4-12-11-16-8-6-13(12
    )14/h3-6,8,11,15,17H,2,7,
    9-10H2,1H3;
    CKDFSYRDWGXMGE-UHFFFAOYSA-N    		 CCCNCCN[S](=O)(=O)c1cccc2cnccc12; CCCNCC
    NS(=O)(=O)c1cccc2c1ccnc2    		 ~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
    8392
    6TW    		 0 C22 H23 N6 O7 P InChI=1S/C22H23N6O7P/c1-1
    1(29)24-14-6-12-4-2-3-5-1
    3(12)7-15(14)25-22-26-20-
    19(21(31)27-22)23-10-28(2
    0)18-8-16(30)17(35-18)9-3
    4-36(32)33/h2-7,10,16-18,
    30,32-33H,8-9H2,1H3,(H,24
    ,29)(H2,25,26,27,31)/t16-
    ,17+,18+/m0/s1;
    PHWBALFMSFTYFU-RCCFBDPRSA-N    		 CC(=O)Nc1cc2ccccc2cc1NC3=Nc4c(ncn4[C@H]5
    C[C@@H]([C@H](O5)COP(O)O)O)C(=O)N3; CC(=
    O)Nc1cc2ccccc2cc1NC3=Nc4n(cnc4C(=O)N3)[C
    H]5C[CH](O)[CH](COP(O)O)O5; CC(=O)Nc1cc2
    ccccc2cc1NC3=Nc4n(cnc4C(=O)N3)[C@H]5C[C@
    H](O)[C@@H](COP(O)O)O5; CC(=O)Nc1cc2cccc
    c2cc1NC3=Nc4c(ncn4C5CC(C(O5)COP(O)O)O)C(
    =O)N3    		 [(2~{R},3~{S},5~{R})-5-[2-[(3-acetamidonaphthalen-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
    8393
    6TX    		 2 C14 H20 N3 O2 S InChI=1S/C14H19N3O2S/c1-2
    -9-17(10-7-15)20(18,19)14
    -5-3-4-12-11-16-8-6-13(12
    )14/h3-6,8,11H,2,7,9-10,1
    5H2,1H3/p+1;
    KYMSHJLROPBLLU-UHFFFAOYSA-O    		 CCCN(CC[NH3+])[S](=O)(=O)c1cccc2cnccc12;
    CCCN(CC[NH3+])S(=O)(=O)c1cccc2c1ccnc2    		 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium
    8394
    6TY
    CHEMBL1318551
    ZINC000034800306    		 1 C14 H17 N3 O2 S InChI=1S/C14H17N3O2S/c1-1
    1-9-16-7-8-17(11)20(18,19
    )14-4-2-3-12-10-15-6-5-13
    (12)14/h2-6,10-11,16H,7-9
    H2,1H3/t11-/m1/s1;
    BDVFVCGFMNCYPV-LLVKDONJSA-N    		 CC1CNCCN1S(=O)(=O)c2cccc3c2ccnc3; C[C@@H
    ]1CNCCN1[S](=O)(=O)c2cccc3cnccc23; C[C@@
    H]1CNCCN1S(=O)(=O)c2cccc3c2ccnc3; C[CH]1
    CNCCN1[S](=O)(=O)c2cccc3cnccc23    		 5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline
    8395
    6TZ
    ZINC000004348130    		 1 C9 H7 F N2 InChI=1S/C9H7FN2/c10-8-3-
    1-2-7(6-8)9-4-5-11-12-9/h
    1-6H,(H,11,12);
    WKIRCCSDGDQJJF-UHFFFAOYSA-N    		 c1cc(cc(c1)F)c2cc[nH]n2; Fc1cccc(c1)c2cc
    [nH]n2    		 3-(3-fluorophenyl)-1H-pyrazole
    8396
    6U0
    ZINC000584905030    		 0 C17 H20 N5 O7 P InChI=1S/C17H20N5O7P/c23-
    14-13(9-28-30(25,26)27)29
    -16(15(14)24)12-8-22(21-2
    0-12)7-11-6-18-17(19-11)1
    0-4-2-1-3-5-10/h1-6,8,13-
    16,23-24H,7,9H2,(H,18,19)
    (H2,25,26,27)/t13-,14-,15
    -,16+/m1/s1;
    HRAVXYOMHLIWKD-FPCVCCKLSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)c2
    cn(Cc3[nH]c(nc3)c4ccccc4)nn2; c1ccc(cc1)
    c2[nH]c(cn2)Cn3cc(nn3)C4C(C(C(O4)COP(=O)
    (O)O)O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]
    1CO[P](O)(O)=O)c2cn(Cc3[nH]c(nc3)c4ccccc
    4)nn2; c1ccc(cc1)c2[nH]c(cn2)Cn3cc(nn3)[
    C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)
    O)O    		 [(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[1-[(2-phenyl-1~{H}-imidazol-5-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
    8397
    6U1
    CHEMBL4249925    		 2 C19 H17 N5 O3 S2 InChI=1S/C19H17N5O3S2/c1-
    29(26,27)24-13-5-2-4-12(8
    -13)9-17(25)23-19-22-16(1
    1-28-19)15-10-21-18-14(15
    )6-3-7-20-18/h2-8,10-11,2
    4H,9H2,1H3,(H,20,21)(H,22
    ,23,25);
    HIUHVDROHDSKTC-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1cccc(c1)CC(=O)Nc2nc(cs2)c3c
    [nH]c4c3cccn4; C[S](=O)(=O)Nc1cccc(CC(=O
    )Nc2scc(n2)c3c[nH]c4ncccc34)c1    		 2-[3-(methylsulfonylamino)phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
    8398
    6U2
    CHEMBL4248525    		 2 C26 H30 N6 O2 S InChI=1S/C26H30N6O2S/c1-3
    1-10-12-32(13-11-31)9-4-1
    4-34-20-6-2-5-19(15-20)16
    -24(33)30-26-29-23(18-35-
    26)22-17-28-25-21(22)7-3-
    8-27-25/h2-3,5-8,15,17-18
    H,4,9-14,16H2,1H3,(H,27,2
    8)(H,29,30,33);
    KWQRIWDMNAKJAF-UHFFFAOYSA-N    		 CN1CCN(CC1)CCCOc2cccc(c2)CC(=O)Nc3nc(cs3
    )c4c[nH]c5c4cccn5; CN1CCN(CCCOc2cccc(CC(
    =O)Nc3scc(n3)c4c[nH]c5ncccc45)c2)CC1    		 2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
    8399
    6U3
    ZINC000205757214    		 2 C28 H32 N4 O7 S InChI=1S/C28H32N4O7S/c1-1
    6-21-24(33)32(28(2,3)26(2
    9)34)27(35)31(25(21)40-22
    (16)23-30-11-14-38-23)15-
    20(39-17-9-12-37-13-10-17
    )18-7-5-6-8-19(18)36-4/h5
    -8,11,14,17,20H,9-10,12-1
    3,15H2,1-4H3,(H2,29,34)/t
    20-/m0/s1;
    HSRWXLIYNCKHRZ-FQEVSTJZSA-N    		 COc1ccccc1[CH](CN2C(=O)N(C(=O)c3c(C)c(sc
    23)c4occn4)C(C)(C)C(N)=O)OC5CCOCC5; COc1
    ccccc1[C@H](CN2C(=O)N(C(=O)c3c(C)c(sc23)
    c4occn4)C(C)(C)C(N)=O)OC5CCOCC5; Cc1c2c(
    sc1c3ncco3)N(C(=O)N(C2=O)C(C)(C)C(=O)N)C
    [C@@H](c4ccccc4OC)OC5CCOCC5; Cc1c2c(sc1c
    3ncco3)N(C(=O)N(C2=O)C(C)(C)C(=O)N)CC(c4
    ccccc4OC)OC5CCOCC5    		 2-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide
    8400
    6U4
    ZINC000038662361    		 19 C10 H16 N5 O13 P3 InChI=1S/C10H16N5O13P3/c1
    1-8-7-9(14-10(17)13-8)15(
    3-12-7)6-1-4(16)5(26-6)2-
    25-30(21,22)28-31(23,24)2
    7-29(18,19)20/h3-6,16H,1-
    2H2,(H,21,22)(H,23,24)(H2
    ,18,19,20)(H3,11,13,14,17
    )/t4-,5+,6+/m0/s1;
    UOACBPRDWRDEHJ-KVQBGUIXSA-N    		 C1C(C(OC1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O; NC1=C2N=CN([C@
    H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)O3)C2=NC(=O)N1; C1[C@@H](
    [C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP
    (=O)(O)OP(=O)(O)OP(=O)(O)O)O; NC1=C2N=CN
    ([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)O3)C2=NC(=O)N1    		 [[(2R,3S,5R)-5-(6-azanyl-2-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;
    2-oxo-dATP
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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