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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    7601
    66V
    ZINC000584905252    		 1 C15 H31 N4 O5 InChI=1S/C15H31N4O5/c16-1
    9-18-8-6-4-2-1-3-5-7-17-1
    1-10(9-20)12(21)14(23)15(
    24)13(11)22/h10-17,20-24H
    ,1-9H2/q+1/t10-,11-,12+,1
    3+,14-,15-/m0/s1;
    KPTZFIOZQLVZBJ-SAAWNECCSA-N    		 C(CCCCN=[N+]=N)CCCNC1C(C(C(C(C1O)O)O)O)C
    O; OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[C
    H]1NCCCCCCCCN=[N+]=N; OC[C@@H]1[C@@H](O)
    [C@H](O)[C@@H](O)[C@H](O)[C@H]1NCCCCCCCC
    N=[N+]=N; C1(C(C(C(C(C1O)O)O)CO)NCCCCCCC
    C\N=[N+]=N)O; C(CCCCN=[N+]=N)CCCN[C@H]1[
    C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)
    CO    		 1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium
    7602
    66X
    CHEMBL4532382
    ZINC000584905269    		 1 C22 H28 F3 N7 O2 InChI=1S/C22H28F3N7O2/c1-
    26-20-27-6-4-19(30-20)32-
    7-5-17(14-32)29-21(33)28-
    16-3-2-15(18(12-16)22(23,
    24)25)13-31-8-10-34-11-9-
    31/h2-4,6,12,17H,5,7-11,1
    3-14H2,1H3,(H,26,27,30)(H
    2,28,29,33)/t17-/m0/s1;
    LVIYMOOJJGCMCP-KRWDZBQOSA-N    		 CNc1nccc(n1)N2CC[C@@H](C2)NC(=O)Nc3ccc(C
    N4CCOCC4)c(c3)C(F)(F)F; C1C(CCN1c2ccnc(N
    C)n2)NC(Nc3cc(c(cc3)CN4CCOCC4)C(F)(F)F)=
    O; CNc1nccc(n1)N2CC[C@@H](C2)NC(=O)Nc3cc
    c(c(c3)C(F)(F)F)CN4CCOCC4; CNc1nccc(n1)N
    2CC[CH](C2)NC(=O)Nc3ccc(CN4CCOCC4)c(c3)C
    (F)(F)F; CNc1nccc(n1)N2CCC(C2)NC(=O)Nc3c
    cc(c(c3)C(F)(F)F)CN4CCOCC4    		 N-{(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl}-N'-{4-[(morpholin-4-yl)methyl]-3-(trifluoromethyl)phenyl}urea
    7603
    66Y
    ZINC000000158452    		 1 C6 H7 N O InChI=1S/C6H7NO/c8-6-4-1-
    2-5(3-4)7-6/h1-2,4-5H,3H2
    ,(H,7,8)/t4-,5+/m0/s1;
    DDUFYKNOXPZZIW-CRCLSJGQSA-N    		 C1[C@@H]2C=C[C@H]1NC2=O; C1C2NC(=O)C1C=C
    2; O=C1N[C@H]2C[C@@H]1C=C2; O=C1N[CH]2C[
    CH]1C=C2; C1C2C=CC1NC2=O    		 (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one
    7604
    66Z
    ZINC000000158453    		 1 C6 H7 N O InChI=1S/C6H7NO/c8-6-4-1-
    2-5(3-4)7-6/h1-2,4-5H,3H2
    ,(H,7,8)/t4-,5+/m1/s1;
    DDUFYKNOXPZZIW-UHNVWZDZSA-N    		 C1[C@H]2C=C[C@@H]1NC2=O; O=C1N[C@@H]2C[C
    @H]1C=C2; O=C1N[CH]2C[CH]1C=C2; C1C2C=CC
    1NC2=O    		 (1~{S},4~{R})-3-azabicyclo[2.2.1]hept-5-en-2-one
    7605
    670    		 1 C18 H8 Fe N4 O2 S InChI=1S/C13H7N4O2S.C5H.F
    e/c14-20(18,19)12-7-5-11(
    6-8-12)17-9-13(15-16-17)1
    0-3-1-2-4-10;1-2-4-5-3-1;
    /h5-9H,(H2,14,18,19);1H;;
    SUIAZEHIJKZPJZ-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(cc1)n2nnc(c2)C3%11C%13=C%1
    2C5=C34)N; c1cc(ccc1n2cc(nn2)C34C5=C6[Fe
    ]5378912(C6=C74)C3C8=C9C1=C23)S(=O)(=O)N
    ; [Fe]|1|2|3|4|5|6|7|8(|[CH]9[C]|1=[C]|2
    [C]|3=[C]|49)|[C]%10=[C]|5[C]|6([C]|7=[C
    ]|8%10)c%11cn(nn%11)c%12ccc(cc%12)[S](N)
    (=O)=O    		 p-(4-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
    7606
    671
    ZINC000098208536    		 1 C24 H26 N4 O2 InChI=1S/C24H26N4O2/c25-1
    9-12-10-17(11-13-19)15-26
    -24(30)27-16-23(29)28-14-
    4-9-22(28)21-8-3-6-18-5-1
    -2-7-20(18)21/h1-3,5-8,10
    -13,22H,4,9,14-16,25H2,(H
    2,26,27,30)/t22-/m1/s1;
    MRLPPIJHRIIWJS-JOCHJYFZSA-N    		 c1ccc2c(c1)cccc2C3CCCN3C(=O)CNC(=O)NCc4c
    cc(cc4)N; O=C(N3C(c1cccc2c1cccc2)CCC3)CN
    C(=O)NCc4ccc(N)cc4; Nc1ccc(CNC(=O)NCC(=O
    )N2CCC[CH]2c3cccc4ccccc34)cc1; c1ccc2c(c
    1)cccc2[C@H]3CCCN3C(=O)CNC(=O)NCc4ccc(cc
    4)N; Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c3
    cccc4ccccc34)cc1    		 1-(4-aminobenzyl)-3-{2-[(2R)-2-(naphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl}urea
    7607
    672
    CHEMBL379586
    ZINC000024810248    		 1 C36 H54 N8 O4 S InChI=1S/C36H54N8O4S/c1-2
    2(2)28-20-29(23(3)4)32(30
    (21-28)24(5)6)49(47,48)41
    -31(19-25-8-7-9-27(18-25)
    33(37)38)35(46)43-16-14-4
    2(15-17-43)34(45)26-10-12
    -44(13-11-26)36(39)40/h7-
    9,18,20-24,26,31,41H,10-1
    7,19H2,1-6H3,(H3,37,38)(H
    3,39,40)/t31-/m0/s1;
    KSEVHDWJTMMENT-HKBQPEDESA-N    		 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)
    N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3
    )C(=O)C4CCN(CC4)C(N)=N; CC(C)c1cc(C(C)C)
    c(c(c1)C(C)C)[S](=O)(=O)N[CH](Cc2cccc(c2
    )C(N)=N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C(
    N)=N; [H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2
    CCN(CC2)C(=O)C3CCN(CC3)/C(=N\[H])/N)NS(=
    O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)/N; O=
    C(N2CCN(C(=O)C1CCN(C(=[N@H])N)CC1)CC2)C(
    NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)Cc
    4cc(C(=[N@H])N)ccc4; [H]N=C(c1cccc(c1)CC
    (C(=O)N2CCN(CC2)C(=O)C3CCN(CC3)C(=N[H])N
    )NS(=O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)N    		 (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROPYLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIPERIDINE-1-CARBOXIMIDAMIDE
    7608
    673
    CHEMBL131973
    ZINC000013743796    		 1 C21 H27 N O InChI=1S/C21H27NO/c1-4-9-
    20-16-19(18-10-6-5-7-11-1
    8)12-13-21(20)23-15-8-14-
    22-17(2)3/h4-7,10-13,16-1
    7,22H,1,8-9,14-15H2,2-3H3;
    CKIDETHAWPUGOQ-UHFFFAOYSA-N    		 CC(C)NCCCOc1ccc(cc1CC=C)c2ccccc2 N-(1-methylethyl)-3-[(3-prop-2-en-1-ylbiphenyl-4-yl)oxy]propan-1-amine
    7609
    674
    CHEMBL239156
    ZINC000000391977    		 4 C15 H10 O5 InChI=1S/C15H10O5/c16-9-3
    -1-8(2-4-9)11-7-20-14-6-1
    3(18)12(17)5-10(14)15(11)
    19/h1-7,16-18H;
    GYLUFQJZYAJQDI-UHFFFAOYSA-N    		 O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)c(O)c3; c1
    cc(ccc1C2=COc3cc(c(cc3C2=O)O)O)O; Oc1ccc
    (cc1)C2=COc3cc(O)c(O)cc3C2=O    		 6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
    7610
    675
    CHEMBL104937
    DB01977
    ZINC000002047486    		 2 C18 H15 N3 O InChI=1S/C18H15N3O/c19-17
    (20)14-8-6-13-11-15(9-7-1
    2(13)10-14)18(22)21-16-4-
    2-1-3-5-16/h1-11H,(H3,19,
    20)(H,21,22);
    AECPTICWHONWNW-UHFFFAOYSA-N    		 [H]N=C(c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3)N;
    O=C(Nc1ccccc1)c3cc2ccc(C(=[N@H])N)cc2cc
    3; [H]/N=C(/c1ccc2cc(ccc2c1)C(=O)Nc3cccc
    c3)\N; NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccc
    cc3    		 6-[(Z)-AMINO(IMINO)METHYL]-N-PHENYL-2-NAPHTHAMIDE;
    6-(N-PHENYLCARBAMYL)-2-NAPHTHALENECARBOXAMIDINE
    7611
    676
    CHEMBL3298889
    ZINC000068204241    		 1 C22 H22 F N5 O2 InChI=1S/C22H22FN5O2/c23-
    20-9-15(6-7-25-20)16-8-19
    -22(30)26-12-17(28(19)13-
    16)10-21(29)27-18(11-24)1
    4-4-2-1-3-5-14/h1-9,13,17
    -18H,10-12,24H2,(H,26,30)
    (H,27,29)/t17-,18+/m0/s1;
    MCZCAWWHZGEUFE-ZWKOTPCHSA-N    		 c1ccc(cc1)C(CN)NC(=O)CC2CNC(=O)c3n2cc(c3
    )c4ccnc(c4)F; NC[C@@H](NC(=O)C[C@H]1CNC(
    =O)c2cc(cn12)c3ccnc(F)c3)c4ccccc4; NC[CH
    ](NC(=O)C[CH]1CNC(=O)c2cc(cn12)c3ccnc(F)
    c3)c4ccccc4; c1ccc(cc1)[C@@H](CN)NC(=O)C
    [C@H]2CNC(=O)c3n2cc(c3)c4ccnc(c4)F; Fc4n
    ccc(c1cn2c(c1)C(=O)NCC2CC(=O)NC(c3ccccc3
    )CN)c4    		 N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PYRIDINYL)-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-4-YL]ACETAMIDE
    7612
    677
    CHEMBL1197118
    DB07193
    ZINC000034635756    		 2 C18 H16 F3 N3 O2 S InChI=1S/C18H16F3N3O2S/c1
    -27(25,26)9-2-3-17-16(4-9
    )23-18-6-11(15(22)8-24(17
    )18)10-5-13(20)14(21)7-12
    (10)19/h2-5,7,11,15H,6,8,
    22H2,1H3/t11-,15+/m1/s1;
    HJJAYSSCWGUPKO-ABAIWWIYSA-N    		 CS(=O)(=O)c1ccc2c(c1)nc3n2C[C@@H]([C@H](
    C3)c4cc(c(cc4F)F)F)N; C[S](=O)(=O)c1ccc2
    n3C[CH](N)[CH](Cc3nc2c1)c4cc(F)c(F)cc4F;
    CS(=O)(=O)c1ccc2c(c1)nc3n2CC(C(C3)c4cc(
    c(cc4F)F)F)N; C[S](=O)(=O)c1ccc2n3C[C@H]
    (N)[C@H](Cc3nc2c1)c4cc(F)c(F)cc4F; O=S(=
    O)(c2cc1nc4n(c1cc2)CC(N)C(c3cc(F)c(F)cc3
    F)C4)C    		 (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
    7613
    678
    DB04563    		 1 C17 H13 Br N3 O3 InChI=1S/C17H14BrN3O3/c18
    -12-4-8(5-15(22)23)3-11(1
    6(12)24)14-7-10-6-9(17(19
    )20)1-2-13(10)21-14/h1-4,
    6-7,21,24H,5H2,(H3,19,20)
    (H,22,23)/p-1;
    VIZNZQTZRMTYPZ-UHFFFAOYSA-M    		 [O-]C(=O)Cc3cc(c2cc1cc(ccc1n2)\C(=[NH2+]
    )N)c([O-])c(Br)c3; c1cc2c(cc1C(=[NH2+])N
    )cc([nH]2)c3cc(cc(c3[O-])Br)CC(=O)[O-];
    NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cc(CC([O-
    ])=O)cc(Br)c3[O-]    		 (3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-BROMO-4-OXIDOPHENYL)ACETATE;
    CRA_9678
    7614
    679
    CHEMBL156987
    DB01793
    ZINC000002047365    		 2 C17 H10 Cl2 N2 O4 InChI=1S/C17H10Cl2N2O4/c1
    8-9-3-1-2-8(6-9)13-14(16(
    23)21-15(13)22)20-10-4-5-
    12(19)11(7-10)17(24)25/h1
    -7H,(H,24,25)(H2,20,21,22
    ,23);
    ONVZFCHLOZUXRP-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c
    3)C(=O)O)Cl; O=C2C(Nc1ccc(Cl)c(C(=O)O)c1
    )=C(C(=O)N2)c3cccc(Cl)c3; OC(=O)c1cc(NC2
    =C(C(=O)NC2=O)c3cccc(Cl)c3)ccc1Cl    		 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-3-YLAMINO]-BENZOIC ACID;
    I-5
    7615
    67A
    CHEMBL2180789
    ZINC000095579643    		 4 C20 H13 F3 N4 O2 InChI=1S/C20H13F3N4O2/c21
    -20(22,23)29-16-8-4-7-15(
    13-16)26-12-10-18(28)19(2
    5-26)17-9-11-24-27(17)14-
    5-2-1-3-6-14/h1-13H;
    NAIXHNHQENAMNS-UHFFFAOYSA-N    		 c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(
    c4)OC(F)(F)F; FC(F)(F)Oc1cccc(c1)N2C=CC(
    =O)C(=N2)c3ccnn3c4ccccc4; N1=C(C(=O)C=CN
    1c2cc(ccc2)OC(F)(F)F)c4n(c3ccccc3)ncc4    		 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
    7616
    67B
    CHEMBL4436408
    ZINC000584905333    		 3 C17 H17 N3 O2 InChI=1S/C17H17N3O2/c1-19
    (2)16(21)12-6-4-5-11(9-12
    )14-10-20(3)17(22)15-13(1
    4)7-8-18-15/h4-10,18H,1-3
    H3;
    YHMNROQTPUKNLA-UHFFFAOYSA-N    		 CN(C)C(=O)c1cccc(c1)C2=CN(C)C(=O)c3[nH]c
    cc23; CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(
    =O)N(C)C; c3c(C(=O)N(C)C)cc(C1=CN(C)C(=O
    )c2c1ccn2)cc3    		 N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide
    7617
    67C
    CHEMBL4436158
    ZINC000584905321    		 2 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c1-4-
    5-11-23-13-17(16-9-10-21-
    18(16)20(23)25)14-7-6-8-1
    5(12-14)19(24)22(2)3/h4,6
    -10,12-13,21H,1,5,11H2,2-
    3H3;
    VNCNIMOILJQAGJ-UHFFFAOYSA-N    		 CN(C)C(=O)c1cccc(c1)C2=CN(C(=O)c3c2cc[nH
    ]3)CCC=C; CN(C(=O)c1cc(ccc1)C=3c2c(ncc2)
    C(N(C=3)CC[C@H]=C)=O)C; CN(C)C(=O)c1cccc
    (c1)C2=CN(CCC=C)C(=O)c3[nH]ccc23    		 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide
    7618
    67D
    CHEMBL4587255
    ZINC000584905301    		 2 C23 H23 N7 O7 S InChI=1S/C23H23N7O7S/c31-
    17(6-5-13-9-25-15-4-2-1-3
    -14(13)15)28-38(34,35)36-
    10-16-19(32)20(33)23(37-1
    6)30-12-26-18-21-24-7-8-2
    9(21)11-27-22(18)30/h1-4,
    7-9,11-12,16,19-20,23,25,
    32-33H,5-6,10H2,(H,28,31)
    /t16-,19-,20-,23-/m1/s1;
    QPCNFYXTDYZQFI-UGTJMOTHSA-N    		 S(NC(CCc2c1ccccc1nc2)=O)(=O)(OCC6OC(n5c4
    c(c3n(ccn3)cn4)nc5)C(C6O)O)=O; c1ccc2c(c
    1)c(c[nH]2)CCC(=O)NS(=O)(=O)OC[C@@H]3[C@
    H]([C@H]([C@@H](O3)n4cnc5c4ncn6c5ncc6)O)
    O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[S](
    =O)(=O)NC(=O)CCc2c[nH]c3ccccc23)n4cnc5c6
    nccn6cnc45; c1ccc2c(c1)c(c[nH]2)CCC(=O)N
    S(=O)(=O)OCC3C(C(C(O3)n4cnc5c4ncn6c5ncc6
    )O)O; O[CH]1[CH](O)[CH](O[CH]1CO[S](=O)(
    =O)NC(=O)CCc2c[nH]c3ccccc23)n4cnc5c6nccn
    6cnc45    		 3-(5-O-{[3-(1H-indol-3-yl)propanoyl]sulfamoyl}-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine
    7619
    67F
    ZINC000584905286    		 4 C28 H38 N4 O9 S2 InChI=1S/C28H38N4O9S2/c1-
    16(2)23(27(37)38)32(43(39
    ,40)20-11-9-19(10-12-20)1
    8-7-5-4-6-8-18)14-13-29-2
    8(42)31-26-22(30-17(3)34)
    25(36)24(35)21(15-33)41-2
    6/h4-12,16,21-26,33,35-36
    H,13-15H2,1-3H3,(H,30,34)
    (H,37,38)(H2,29,31,42)/t2
    1-,22-,23+,24-,25-,26-/m1
    /s1;
    NZFBENDBEOZJMI-DIVFVBEMSA-N    		 O=C(NC1C(OC(C(C1O)O)CO)NC(NCCN(S(=O)(=O)
    c2ccc(cc2)c3ccccc3)C(C(C)C)C(O)=O)=S)C;
    CC(C)C(C(=O)O)N(CCNC(=S)NC1C(C(C(C(O1)CO
    )O)O)NC(=O)C)S(=O)(=O)c2ccc(cc2)c3ccccc3
    ; CC(C)[C@@H](C(=O)O)N(CCNC(=S)N[C@H]1[C
    @@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)
    C)S(=O)(=O)c2ccc(cc2)c3ccccc3; CC(C)[CH]
    (N(CCNC(=S)N[CH]1O[CH](CO)[CH](O)[CH](O)
    [CH]1NC(C)=O)[S](=O)(=O)c2ccc(cc2)c3cccc
    c3)C(O)=O; CC(C)[C@H](N(CCNC(=S)N[C@@H]1
    O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
    )[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O    		 (2S)-2-{[2-({[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamothioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-methylbutanoic acid (non-preferred name)
    7620
    67G
    ZINC000584905201    		 0 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+/m1/s1;
    FTIBNGABJNFFAI-SVRRBLITSA-N    		 C12=NC(=CC(N1C(=C(C(F)(F)F)S2)C3CC3C#N)=
    O)Cn4nc(cc4Cl)C(F)(F)F; 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=C
    C(=O)N3C(=N2)SC(=C3[C@H]4C[C@@H]4C#N)C(F
    )(F)F)n1; c1c(nn(c1Cl)CC2=CC(=O)N3C(=C(S
    C3=N2)C(F)(F)F)C4CC4C#N)C(F)(F)F; FC(F)(
    F)c1cc(Cl)n(CC2=CC(=O)N3C(=N2)SC(=C3[CH]
    4C[CH]4C#N)C(F)(F)F)n1    		 (1S,2S)-2-[7-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-5-oxo-2-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile
    7621
    67H
    CHEMBL3800614
    ZINC000584905302    		 2 C18 H19 F N4 O2 S InChI=1S/C18H19FN4O2S/c1-
    4-22(14-7-5-12(19)6-8-14)
    10-13-9-15(24)23-16(17(25
    )20-3)11(2)26-18(23)21-13
    /h5-9H,4,10H2,1-3H3,(H,20
    ,25);
    QUGAOEHDZBIECQ-UHFFFAOYSA-N    		 CCN(CC1=CC(=O)N2C(=N1)SC(=C2C(=O)NC)C)c3
    ccc(F)cc3; C(C2=CC(=O)N1C(=C(C)SC1=N2)C(
    =O)NC)N(CC)c3ccc(cc3)F; CCN(CC1=CC(=O)N2
    C(=C(SC2=N1)C)C(=O)NC)c3ccc(cc3)F    		 7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
    7622
    67I    		 9 C11 H10 Br2 N2 O2 InChI=1S/C11H10Br2N2O2/c1
    2-6-2-7-5(1-9(14)11(16)17
    )4-15-10(7)8(13)3-6/h2-4,
    9,15H,1,14H2,(H,16,17)/t9
    -/m0/s1;
    UURVQGNSCUCIQS-VIFPVBQESA-N    		 N[CH](Cc1c[nH]c2c(Br)cc(Br)cc12)C(O)=O;
    N[C@@H](Cc1c[nH]c2c(Br)cc(Br)cc12)C(O)=O
    ; c1c(cc(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)B
    r)Br; c1c(cc(c2c1c(c[nH]2)CC(C(=O)O)N)Br
    )Br    		 (2S)-2-azanyl-3-[5,7-bis(bromanyl)-1H-indol-3-yl]propanoic acid
    7623
    67J
    CHEMBL3797818
    ZINC000584904989    		 2 C18 H15 F4 N3 O2 S InChI=1S/C18H15F4N3O2S/c1
    -3-23-16(27)15-9(2)28-17-
    24-11(8-13(26)25(15)17)7-
    10-5-4-6-12(14(10)19)18(2
    0,21)22/h4-6,8H,3,7H2,1-2
    H3,(H,23,27);
    ZBZNBRLJRWPWRY-UHFFFAOYSA-N    		 CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cc3cccc
    (c3F)C(F)(F)F; CCNC(=O)C1=C(SC2=NC(=CC(=
    O)N12)Cc3cccc(c3F)C(F)(F)F)C; C(=O)(C1=C
    (C)SC=2N1C(=O)C=C(N=2)Cc3cccc(c3F)C(F)(F
    )F)NCC    		 N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
    7624
    67K
    ZINC000584904694    		 1 C11 H8 N2 O2 InChI=1S/C11H8N2O2/c14-7-
    8-5-9(15)6-11(13-8)10-3-1
    -2-4-12-10/h1-7H,(H,13,15
    );
    FFOWHRKNAPHKGV-UHFFFAOYSA-N    		 Oc1cc(C=O)nc(c1)c2ccccn2; c2c(c1nc(C=O)c
    c(c1)O)nccc2; c1ccnc(c1)c2cc(cc(n2)C=O)O    		 4-hydroxy[2,2'-bipyridine]-6-carbaldehyde
    7625
    67L
    ZINC000149318260    		 3 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c14-7
    -8-5-9(15)6-11(13-8)10-3-
    1-2-4-12-10/h1-6,14H,7H2,
    (H,13,15);
    HKHZGZONLACWBE-UHFFFAOYSA-N    		 c1ccnc(c1)c2cc(cc(n2)CO)O; OCc1cc(O)cc(n
    1)c2ccccn2; c1cccnc1c2cc(O)cc(n2)CO    		 6-(hydroxymethyl)[2,2'-bipyridin]-4-ol
    7626
    67M
    ZINC000584904705    		 4 C37 H47 N5 O13 S InChI=1S/C37H47N5O13S/c1-
    22(2)33(36(47)48)42(56(49
    ,50)30-15-13-28(14-16-30)
    27-11-8-7-9-12-27)20-29-1
    9-41(40-39-29)17-10-18-51
    -37-32(38-23(3)43)35(54-2
    6(6)46)34(53-25(5)45)31(5
    5-37)21-52-24(4)44/h7-9,1
    1-16,19,22,31-35,37H,10,1
    7-18,20-21H2,1-6H3,(H,38,
    43)(H,47,48)/t31-,32-,33-
    ,34-,35-,37-/m1/s1;
    GRIPTHDAFNBNAB-HTJFLOPLSA-N    		 CC(C)C(C(=O)O)N(Cc1cn(nn1)CCCOC2C(C(C(C(
    O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O
    )(=O)c3ccc(cc3)c4ccccc4; CC(C)[C@H](C(=O
    )O)N(Cc1cn(nn1)CCCO[C@H]2[C@@H]([C@H]([C
    @@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)N
    C(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4; CC(C
    )[C@@H](N(Cc1cn(CCCO[C@@H]2O[C@H](COC(C)
    =O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC
    (C)=O)nn1)[S](=O)(=O)c3ccc(cc3)c4ccccc4)
    C(O)=O; O=C(NC1C(OC(C(C1OC(C)=O)OC(C)=O)
    COC(C)=O)OCCCn2cc(nn2)CN(S(=O)(=O)c3ccc(
    cc3)c4ccccc4)C(C(C)C)C(=O)O)C; CC(C)[CH]
    (N(Cc1cn(CCCO[CH]2O[CH](COC(C)=O)[CH](OC
    (C)=O)[CH](OC(C)=O)[CH]2NC(C)=O)nn1)[S](
    =O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
    7627
    67N
    CHEMBL4553271
    ZINC000032297507    		 1 C8 H8 N2 O InChI=1S/C8H8N2O/c1-10-5-
    3-6-2-4-9-7(6)8(10)11/h2-
    5,9H,1H3;
    ZLKWLYKVKAVOMD-UHFFFAOYSA-N    		 CN1C=Cc2cc[nH]c2C1=O; C=1c2c(C(=O)N(C=1)
    C)ncc2    		 6-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
    7628
    67O
    ZINC000584904918    		 1 C30 H30 F N5 O4 InChI=1S/C30H30FN5O4/c1-1
    6-10-19-4-6-23(16)17(2)15
    -40-30(39)35-22-12-20(27(
    37)25(31)13-22)14-36(3)29
    (38)26(19)34-21-5-7-24-18
    (11-21)8-9-33-28(24)32/h4
    -13,17,26,34,37H,14-15H2,
    1-3H3,(H2,32,33)(H,35,39)
    /t17-,26+/m0/s1;
    XABZFDVRWXGDRR-MRDQGFSESA-N    		 C[CH]1COC(=O)Nc2cc(F)c(O)c(CN(C)C(=O)[CH
    ](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2; Cc
    1cc2ccc1[C@H](COC(=O)Nc3cc(c(c(c3)F)O)CN
    (C(=O)[C@@H]2Nc4ccc5c(c4)ccnc5N)C)C; C[C
    @H]1COC(=O)Nc2cc(F)c(O)c(CN(C)C(=O)[C@H]
    (Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2; C3(
    N(C)Cc1cc(cc(c1O)F)NC(OCC(C)c2ccc(cc2C)C
    3Nc4cc5c(cc4)c(ncc5)N)=O)=O; Cc1cc2ccc1C
    (COC(=O)Nc3cc(c(c(c3)F)O)CN(C(=O)C2Nc4cc
    c5c(c4)ccnc5N)C)C    		 (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
    7629
    67P
    CHEMBL2333945
    ZINC000009441787    		 2 C21 H17 Cl F N3 O4 S InChI=1S/C21H17ClFN3O4S/c
    22-18-12-17(10-11-19(18)2
    3)31(29,30)24-13-14-6-8-1
    6(9-7-14)21(28)26-25-20(2
    7)15-4-2-1-3-5-15/h1-12,2
    4H,13H2,(H,25,27)(H,26,28
    );
    FYIBXBFDXNPBSF-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)NNC(=O)c2ccc(cc2)CNS(=O)(
    =O)c3ccc(c(c3)Cl)F; Fc1ccc(cc1Cl)[S](=O)
    (=O)NCc2ccc(cc2)C(=O)NNC(=O)c3ccccc3; c1
    ccc(cc1)C(=O)NNC(=O)c2ccc(cc2)CNS(c3cc(c
    (cc3)F)Cl)(=O)=O    		 N-({4-[2-(benzenecarbonyl)hydrazinecarbonyl]phenyl}methyl)-3-chloro-4-fluorobenzene-1-sulfonamide
    7630
    67Q    		 2 C18 H19 F2 N5 O3 S2 InChI=1S/C18H19F2N5O3S2/c
    1-10-16(9-24-30(27,28)13-
    3-4-14(19)15(20)5-13)22-8
    -17(25-10)18(26)23-7-12-6
    -21-11(2)29-12/h3-5,8,24,
    29H,6-7,9H2,1-2H3,(H,23,2
    6);
    HFAAVRVHIWBOKK-UHFFFAOYSA-N    		 c1(c(C)nc(cn1)C(=O)NCC=2CN=C(C)S=2)CNS(c
    3cc(c(cc3)F)F)(=O)=O; CC1=NCC(=[SH]1)CNC
    (=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(
    C)n2; Cc1c(ncc(n1)C(=O)NCC2=SC(=NC2)C)CN
    S(=O)(=O)c3ccc(c(c3)F)F    		 5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
    7631
    67R
    CHEMBL4092554
    ZINC000230841581    		 2 C17 H15 Cl F N5 O3 S2 InChI=1S/C17H15ClFN5O3S2/
    c1-10-20-7-12(28-10)8-23-
    17(25)16-9-21-11(5-22-16)
    6-24-29(26,27)13-2-3-15(1
    9)14(18)4-13/h2-5,7,9,24H
    ,6,8H2,1H3,(H,23,25);
    BRNKHERDLJYUNK-UHFFFAOYSA-N    		 Cc1ncc(s1)CNC(=O)c2cnc(cn2)CNS(=O)(=O)c3
    ccc(c(c3)Cl)F; c1(ccc(cc1Cl)S(NCc3ncc(C(
    =O)NCc2cnc(s2)C)nc3)(=O)=O)F; Cc1sc(CNC(
    =O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(Cl)c3)cn
    2)cn1    		 5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
    7632
    67S
    CHEMBL3814206
    ZINC000584904699    		 2 C21 H27 F3 N4 O4 S InChI=1S/C21H27F3N4O4S/c1
    -13(2)17-10-27(16-5-4-14(
    11-29)18(8-16)33(3,31)32)
    6-7-28(17)20-25-9-15(12-3
    0)19(26-20)21(22,23)24/h4
    -5,8-9,13,17,29-30H,6-7,1
    0-12H2,1-3H3/t17-/m0/s1;
    FPVIRRAMNBCEDK-KRWDZBQOSA-N    		 CC(C)[C@@H]1CN(CCN1c2ncc(c(n2)C(F)(F)F)C
    O)c3ccc(c(c3)S(=O)(=O)C)CO; CC(C)C1CN(CC
    N1c2ncc(c(n2)C(F)(F)F)CO)c3ccc(c(c3)S(=O
    )(=O)C)CO; CC(C)[CH]1CN(CCN1c2ncc(CO)c(n
    2)C(F)(F)F)c3ccc(CO)c(c3)[S](C)(=O)=O; O
    =S(=O)(C)c1c(CO)ccc(c1)N2CC(C(C)C)N(CC2)
    c3nc(C(F)(F)F)c(cn3)CO; CC(C)[C@@H]1CN(C
    CN1c2ncc(CO)c(n2)C(F)(F)F)c3ccc(CO)c(c3)
    [S](C)(=O)=O    		 {2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
    7633
    67T
    CHEMBL3805430
    ZINC000209607455    		 1 C21 H17 Cl N8 O InChI=1S/C21H17ClN8O/c1-1
    1(26-18-13(10-23)17(24)28
    -21(25)29-18)19-27-15-9-5
    -8-14(22)16(15)20(31)30(1
    9)12-6-3-2-4-7-12/h2-9,11
    H,1H3,(H5,24,25,26,28,29)
    /t11-/m0/s1;
    QQBVZBSMGUVONA-NSHDSACASA-N    		 C[CH](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c
    3C(=O)N2c4ccccc4; C2(=O)c1c(cccc1Cl)N=C(
    N2c3ccccc3)C(C)Nc4c(C#N)c(nc(n4)N)N; C[C
    @@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4
    c(c(nc(n4)N)N)C#N; CC(C1=Nc2cccc(c2C(=O)
    N1c3ccccc3)Cl)Nc4c(c(nc(n4)N)N)C#N; C[C@
    H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(
    =O)N2c4ccccc4    		 2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile
    7634
    67U
    CHEMBL3613594
    ZINC000048264268    		 1 C13 H14 Br N5 InChI=1S/C13H14BrN5/c1-7(
    2)11-9(6-19(3)18-11)12-16
    -10-4-8(14)5-15-13(10)17-
    12/h4-7H,1-3H3,(H,15,16,1
    7);
    XYHWYOLLASBNRO-UHFFFAOYSA-N    		 CC(C)c1nn(C)cc1c2[nH]c3cc(Br)cnc3n2; CC(
    C)c1c(cn(n1)C)c2[nH]c3cc(cnc3n2)Br; CC(C
    )c1c(cn(n1)C)c3nc2c(ncc(c2)Br)n3    		 6-bromo-2-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine
    7635
    67V
    CHEMBL5073515    		 2 C17 H16 N2 O2 InChI=1S/C17H16N2O2/c1-9-
    13(17(20)21-2)8-14-12-5-3
    -4-11(10-6-7-10)15(12)19-
    16(14)18-9/h3-5,8,10H,6-7
    H2,1-2H3,(H,18,19);
    PMYXVYACIJANSL-UHFFFAOYSA-N    		 Cc1c(cc2c3cccc(c3[nH]c2n1)C4CC4)C(=O)OC;
    COC(=O)c1cc2c([nH]c3c(cccc23)C4CC4)nc1C    		 methyl 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole-3-carboxylate
    7636
    67W
    CHEMBL3794152
    ZINC000584904958    		 2 C18 H15 N3 O3 InChI=1S/C18H15N3O3/c22-1
    7(23)11-13-3-1-2-4-15(13)
    18(24)20-14-7-5-12(6-8-14
    )16-9-10-19-21-16/h1-10H,
    11H2,(H,19,21)(H,20,24)(H
    ,22,23);
    YSSZUZAPGNXUSY-UHFFFAOYSA-N    		 OC(=O)Cc1ccccc1C(=O)Nc2ccc(cc2)c3cc[nH]n
    3; n3ccc(c1ccc(cc1)NC(c2ccccc2CC(O)=O)=O
    )n3; c1ccc(c(c1)CC(=O)O)C(=O)Nc2ccc(cc2)
    c3cc[nH]n3    		 (2-{[4-(1H-pyrazol-3-yl)phenyl]carbamoyl}phenyl)acetic acid
    7637
    67X
    ZINC000032627423    		 2 C10 H14 N2 O2 S InChI=1S/C10H14N2O2S/c1-7
    -5-8-3-2-4-9(15(11,13)14)
    10(8)12-6-7/h2-4,7,12H,5-
    6H2,1H3,(H2,11,13,14)/t7-
    /m1/s1;
    UVJPSTJAUUZEKC-SSDOTTSWSA-N    		 CC1Cc2cccc(c2NC1)S(=O)(=O)N; C[CH]1CNc2c
    (C1)cccc2[S](N)(=O)=O; C[C@@H]1Cc2cccc(c
    2NC1)S(=O)(=O)N; c12NCC(Cc1cccc2S(=O)(N)
    =O)C; C[C@H]1CNc2c(C1)cccc2[S](N)(=O)=O    		 (3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
    7638
    67Y
    ZINC000021952941    		 4 C12 H15 N O2 InChI=1S/C12H15NO2/c14-8-
    12(15)13-11-7-3-5-9-4-1-2
    -6-10(9)11/h1-2,4,6,11,14
    H,3,5,7-8H2,(H,13,15)/t11
    -/m1/s1;
    BBTOVZWCAMQWRJ-LLVKDONJSA-N    		 c1ccc2c(c1)CCC[C@H]2NC(=O)CO; c1ccc2c(c1
    )CCCC2NC(=O)CO; OCC(=O)N[CH]1CCCc2ccccc1
    2; OCC(=O)N[C@@H]1CCCc2ccccc12; C2(c1c(c
    ccc1)CCC2)NC(CO)=O    		 2-hydroxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
    7639
    67Z
    ZINC000098208537    		 1 C22 H28 N4 O4 InChI=1S/C22H28N4O4/c1-29
    -17-9-10-20(30-2)18(12-17
    )19-4-3-11-26(19)21(27)14
    -25-22(28)24-13-15-5-7-16
    (23)8-6-15/h5-10,12,19H,3
    -4,11,13-14,23H2,1-2H3,(H
    2,24,25,28)/t19-/m1/s1;
    BLBIXVAZFDEMKW-LJQANCHMSA-N    		 COc1ccc(c(c1)C2CCCN2C(=O)CNC(=O)NCc3ccc(
    cc3)N)OC; COc1ccc(OC)c(c1)[C@H]2CCCN2C(=
    O)CNC(=O)NCc3ccc(N)cc3; O=C(N2C(c1c(OC)c
    cc(OC)c1)CCC2)CNC(=O)NCc3ccc(N)cc3; COc1
    ccc(c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(
    cc3)N)OC; COc1ccc(OC)c(c1)[CH]2CCCN2C(=O
    )CNC(=O)NCc3ccc(N)cc3    		 1-(4-aminobenzyl)-3-{2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
    7640
    680
    CHEMBL56190
    DB03705
    ZINC000018086542    		 2 C5 H7 N5 O3 InChI=1S/C5H7N5O3/c1-7-3-
    2(10(12)13)4(11)9-5(6)8-3
    /h1H3,(H4,6,7,8,9,11);
    NMCMUSAXKISTKW-UHFFFAOYSA-N    		 CNC1=C(C(=O)NC(=N1)N)[N+](=O)[O-]; CNC1=
    C(C(=O)NC(=N1)N)[N+]([O-])=O; O=C1C([N+]
    ([O-])=O)=C(N=C(N)N1)NC    		 6-METHYLAMINO-5-NITROISOCYTOSINE
    7641
    681
    ZINC000003874556    		 1 C23 H30 N6 O4 InChI=1S/C23H30N6O4/c1-13
    (2)17(18(31)20-27-28-22(3
    3-20)23(3,4)5)26-16(30)12
    -29-19(14-9-7-6-8-10-14)2
    5-11-15(24)21(29)32/h6-11
    ,13,17-18,31H,12,24H2,1-5
    H3,(H,26,30)/t17-,18-/m0/
    s1;
    HMPQTEPEMQZWQH-ROUUACIJSA-N    		 CC(C)[C@@H]([C@@H](c1nnc(o1)C(C)(C)C)O)N
    C(=O)CN2C(=NC=C(C2=O)N)c3ccccc3; CC(C)[C
    H](NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)N)[CH]
    (O)c3oc(nn3)C(C)(C)C; CC(C)C(C(c1nnc(o1)
    C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)c3ccc
    cc3; CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2
    ccccc2)N)[C@H](O)c3oc(nn3)C(C)(C)C; O=C2
    C(N)=CN=C(c1ccccc1)N2CC(=O)NC(C(O)c3nnc(
    o3)C(C)(C)C)C(C)C    		 2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROXYETHYL]ACETAMIDE;
    ONO-6818
    7642
    682
    ZINC000038190855    		 1 C15 H27 N7 O3 S InChI=1S/C15H27N7O3S/c1-8
    (2)10(22-15(18)25)12(24)2
    1-9(4-3-5-20-14(16)17)11(
    23)13-19-6-7-26-13/h6-11,
    23H,3-5H2,1-2H3,(H,21,24)
    (H4,16,17,20)(H3,18,22,25
    )/t9-,10-,11-/m0/s1;
    WOLWXHDYZAKRKB-DCAQKATOSA-N    		 CC(C)[CH](NC(N)=O)C(=O)N[CH](CCCNC(N)=N)
    [CH](O)c1sccn1; [H]/N=C(\N)/NCCC[C@@H]([
    C@@H](c1nccs1)O)NC(=O)[C@H](C(C)C)NC(=O)
    N; [H]N=C(N)NCCCC(C(c1nccs1)O)NC(=O)C(C(
    C)C)NC(=O)N; CC(C)[C@H](NC(N)=O)C(=O)N[C
    @@H](CCCNC(N)=N)[C@H](O)c1sccn1; O=C(N)N
    C(C(=O)NC(C(O)c1nccs1)CCCNC(=[N@H])N)C(C
    )C    		 N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE
    7643
    683
    ZINC000039386706    		 2 C15 H13 N O4 InChI=1S/C15H13NO4/c1-9-6
    -7-13(11(8-9)15(19)20)16-
    12-5-3-2-4-10(12)14(17)18
    /h2-8,16H,1H3,(H,17,18)(H
    ,19,20);
    KLVTUYAKQNFRLK-UHFFFAOYSA-N    		 O=C(O)c2c(Nc1ccc(cc1C(=O)O)C)cccc2; Cc1c
    cc(Nc2ccccc2C(O)=O)c(c1)C(O)=O; Cc1ccc(c
    (c1)C(=O)O)Nc2ccccc2C(=O)O    		 2-[(2-carboxyphenyl)amino]-5-methylbenzoic acid
    7644
    684
    CHEMBL430821
    ZINC000003820328    		 1 C25 H23 N7 O3 InChI=1S/C25H23N7O3/c26-2
    3-22-24(31-25(27)30-23)28
    -13-17(29-22)14-32-19-5-2
    -1-4-15(19)7-8-16-12-18(9
    -10-20(16)32)35-11-3-6-21
    (33)34/h1-2,4-5,7-10,12-1
    3H,3,6,11,14H2,(H,33,34)(
    H4,26,27,28,30,31);
    ORMJWSHZQMNLEH-UHFFFAOYSA-N    		 c1ccc2c(c1)C=Cc3cc(ccc3N2Cc4cnc5c(n4)c(n
    c(n5)N)N)OCCCC(=O)O; O=C(O)CCCOc3cc2C=Cc
    1c(cccc1)N(c2cc3)Cc4nc5c(nc4)nc(nc5N)N;
    Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5cc(OCCCC(O)
    =O)ccc35)cnc2n1    		 4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid;
    PT684
    7645
    685
    CHEMBL512172
    DB07194
    ZINC000039194443    		 1 C20 H23 N5 O2 S InChI=1S/C20H23N5O2S/c1-1
    1-7-12(2)9-15(8-11)24-20-
    21-6-5-16(25-20)19-23-14(
    4)17(28-19)18(27)22-13(3)
    10-26/h5-9,13,26H,10H2,1-
    4H3,(H,22,27)(H,21,24,25)
    /t13-/m0/s1;
    PEGXADGTBNRSGV-ZDUSSCGKSA-N    		 Cc1cc(cc(c1)Nc2nccc(n2)c3nc(c(s3)C(=O)N[
    C@@H](C)CO)C)C; Cc1cc(cc(c1)Nc2nccc(n2)c
    3nc(c(s3)C(=O)NC(C)CO)C)C; C[CH](CO)NC(=
    O)c1sc(nc1C)c2ccnc(Nc3cc(C)cc(C)c3)n2; C
    [C@@H](CO)NC(=O)c1sc(nc1C)c2ccnc(Nc3cc(C
    )cc(C)c3)n2; O=C(c1sc(nc1C)c2nc(ncc2)Nc3
    cc(cc(c3)C)C)NC(C)CO    		 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide;
    2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
    7646
    686
    CHEMBL3578201    		 1 C60 H59 Br N8 O14 InChI=1S/C60H59BrN8O14/c6
    1-39-8-4-36(5-9-39)35-69(
    22-2-1-3-48(58(78)79)63-6
    0(82)64-49(59(80)81)19-21
    -53(72)73)56(75)38-7-20-5
    2(62-34-38)67-27-23-65(24
    -28-67)40-10-12-41(13-11-
    40)66-25-29-68(30-26-66)5
    5(74)37-6-16-44(57(76)77)
    47(31-37)54-45-17-14-42(7
    0)32-50(45)83-51-33-43(71
    )15-18-46(51)54/h4-18,20,
    31-34,48-49,70H,1-3,19,21
    -30,35H2,(H,72,73)(H,76,7
    7)(H,78,79)(H,80,81)(H2,6
    3,64,82)/t48-,49-/m0/s1;
    HNPUHOJFAXMPAU-GTMCEHENSA-N    		 O=C(O)C(NC(=O)NC(C(=O)O)CCCCN(C(=O)c1ccc
    (nc1)N8CCN(c2ccc(cc2)N7CCN(C(=O)c6cc(C=3
    c5c(OC=4C=3C=CC(=O)C=4)cc(O)cc5)c(C(=O)O
    )cc6)CC7)CC8)Cc9ccc(Br)cc9)CCC(=O)O; OC(
    =O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br
    )cc1)C(=O)c2ccc(nc2)N3CCN(CC3)c4ccc(cc4)
    N5CCN(CC5)C(=O)c6ccc(C(O)=O)c(c6)C7=C8C=
    CC(=O)C=C8Oc9cc(O)ccc79)C(O)=O)C(O)=O; c
    1cc(ccc1CN(CCCCC(C(=O)O)NC(=O)NC(CCC(=O)
    O)C(=O)O)C(=O)c2ccc(nc2)N3CCN(CC3)c4ccc(
    cc4)N5CCN(CC5)C(=O)c6ccc(c(c6)C7=C8C=CC(
    =O)C=C8Oc9c7ccc(c9)O)C(=O)O)Br; c1cc(ccc
    1CN(CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(
    =O)O)C(=O)O)C(=O)c2ccc(nc2)N3CCN(CC3)c4c
    cc(cc4)N5CCN(CC5)C(=O)c6ccc(c(c6)C7=C8C=
    CC(=O)C=C8Oc9c7ccc(c9)O)C(=O)O)Br; OC(=O
    )CC[CH](NC(=O)N[CH](CCCCN(Cc1ccc(Br)cc1)
    C(=O)c2ccc(nc2)N3CCN(CC3)c4ccc(cc4)N5CCN
    (CC5)C(=O)c6ccc(C(O)=O)c(c6)C7=C8C=CC(=O
    )C=C8Oc9cc(O)ccc79)C(O)=O)C(O)=O    		 N-({(1S)-5-[(4-bromobenzyl)({6-[4-(4-{4-[4-carboxy-3-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoyl]piperazin-1-yl}phenyl)piperazin-1-yl]pyridin-3-yl}carbonyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid
    7647
    687
    CHEMBL78455
    DB01678
    ZINC000003979519    		 1 C31 H34 N3 O8 P InChI=1S/C31H34N3O8P/c1-2
    1(36)32-28(18-23-12-15-29
    (26(17-23)20-35)42-43(39,
    40)41)30(37)33-27-9-5-6-1
    6-34(31(27)38)19-22-10-13
    -25(14-11-22)24-7-3-2-4-8
    -24/h2-4,7-8,10-15,17,20,
    27-28H,5-6,9,16,18-19H2,1
    H3,(H,32,36)(H,33,37)(H2,
    39,40,41)/t27-,28-/m0/s1;
    SAFPHFWYRLLBFO-NSOVKSMOSA-N    		 CC(=O)NC(Cc1ccc(c(c1)C=O)OP(=O)(O)O)C(=O
    )NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4; CC(=
    O)N[C@@H](Cc1ccc(O[P](O)(O)=O)c(C=O)c1)C
    (=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=
    O; O=Cc1cc(ccc1OP(=O)(O)O)CC(NC(=O)C)C(=
    O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4; C
    C(=O)N[C@@H](Cc1ccc(c(c1)C=O)OP(=O)(O)O)
    C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4cccc
    c4; CC(=O)N[CH](Cc1ccc(O[P](O)(O)=O)c(C=
    O)c1)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc
    4)C2=O    		 N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE;
    RU84687
    7648
    688
    ZINC000038241338    		 1 C22 H17 N5 O5 InChI=1S/C22H17N5O5/c23-2
    0(24)12-4-5-16(28)17(9-12
    )32-19-11-14(22(29)30)10-
    18(27-19)31-15-3-1-2-13(8
    -15)21-25-6-7-26-21/h1-11
    ,28H,(H3,23,24)(H,25,26)(
    H,29,30);
    ILFWHJBPGCBXAY-UHFFFAOYSA-N    		 O=C(O)c2cc(nc(Oc1cc(C(=[N@H])N)ccc1O)c2)
    Oc3cccc(c3)c4nccn4; NC(=N)c1ccc(O)c(Oc2c
    c(cc(Oc3cccc(c3)c4[nH]ccn4)n2)C(O)=O)c1;
    c1cc(cc(c1)Oc2cc(cc(n2)Oc3cc(ccc3O)C(=N
    )N)C(=O)O)c4[nH]ccn4    		 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID;
    ZK-806688
    7649
    689
    DB07195
    ZINC000038190856    		 2 C18 H24 O3 InChI=1S/C18H24O3/c1-11-8
    -12(2)18(9-19)10-21-17(16
    (11)13(18)3)14-4-6-15(20)
    7-5-14/h4-8,12-13,16-17,1
    9-20H,9-10H2,1-3H3/t12-,1
    3-,16+,17+,18-/m0/s1;
    DTZWKYVREFMAJA-QXWBOSQLSA-N    		 C[C@H]1C=C([C@@H]2[C@@H]([C@]1(CO[C@@H]2
    c3ccc(cc3)O)CO)C)C; CC1C=C(C2C(C1(COC2c3
    ccc(cc3)O)CO)C)C; C[CH]1C=C(C)[CH]2[CH](
    C)[C]1(CO)CO[CH]2c3ccc(O)cc3; C[C@H]1C=C
    (C)[C@@H]2[C@H](C)[C@@]1(CO)CO[C@@H]2c3c
    cc(O)cc3; Oc1ccc(cc1)C2OCC3(C(C=C(C2C3C)
    C)C)CO    		 4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-6,8,9-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
    7650
    68A
    CHEMBL1578072
    ZINC000000109397    		 2 C9 H8 N2 O3 S InChI=1S/C9H8N2O3S/c1-4-5
    -7(15-6(4)9(13)14)10-3-11
    (2)8(5)12/h3H,1-2H3,(H,13
    ,14);
    UXEKRAQXZUUDCB-UHFFFAOYSA-N    		 c21N=CN(C(c1c(C)c(C(O)=O)s2)=O)C; CN1C=N
    c2sc(C(O)=O)c(C)c2C1=O; Cc1c2c(sc1C(=O)O
    )N=CN(C2=O)C    		 3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
    7651
    68B
    CHEMBL3793205
    ZINC000089224272    		 2 C11 H9 N3 O InChI=1S/C11H9N3O/c15-11(
    9-4-2-1-3-5-9)14-10-6-12-
    8-13-7-10/h1-8H,(H,14,15);
    RKVZLNKZLQVUID-UHFFFAOYSA-N    		 O=C(Nc1cncnc1)c2ccccc2; N(c1cncnc1)C(c2c
    cccc2)=O; c1ccc(cc1)C(=O)Nc2cncnc2    		 N-(pyrimidin-5-yl)benzamide
    7652
    68C
    CHEMBL3794222
    ZINC000584904683    		 2 C10 H7 N5 O2 S2 InChI=1S/C10H7N5O2S2/c1-4
    -5-7(16)11-2-12-9(5)19-6(
    4)8(17)14-10-15-13-3-18-1
    0/h2-3H,1H3,(H,11,12,16)(
    H,14,15,17);
    CDWYKQOLMLZLKK-UHFFFAOYSA-N    		 c31N=CNC(c1c(C)c(C(=O)Nc2scnn2)s3)=O; Cc
    1c(sc2N=CNC(=O)c12)C(=O)Nc3scnn3; Cc1c2c
    (sc1C(=O)Nc3nncs3)N=CNC2=O    		 5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
    7653
    68D
    CHEMBL3794532
    ZINC000391899091    		 3 C16 H13 N3 O4 S InChI=1S/C16H13N3O4S/c1-8
    -12-14(22)17-7-18-16(12)2
    4-13(8)15(23)19-10-5-3-2-
    4-9(10)6-11(20)21/h2-5,7H
    ,6H2,1H3,(H,19,23)(H,20,2
    1)(H,17,18,22);
    FLKHRDPJVSXBIP-UHFFFAOYSA-N    		 Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3ccccc3CC(O)
    =O; Cc1c2c(sc1C(=O)Nc3ccccc3CC(=O)O)N=CN
    C2=O; c21sc(c(C)c1C(NC=N2)=O)C(Nc3ccccc3
    CC(O)=O)=O    		 {2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl}acetic acid
    7654
    68E
    CHEMBL4282493    		 2 C25 H20 N2 O5 S2 InChI=1S/C25H20N2O5S2/c1-
    16-14-21(32-2)20(22-11-10
    -18(33-22)8-5-13-28)15-19
    (16)25(29)27-34(30,31)23-
    9-3-6-17-7-4-12-26-24(17)
    23/h3-4,6-7,9-12,14-15,28
    H,13H2,1-2H3,(H,27,29);
    IGHQXATTWZGDIH-UHFFFAOYSA-N    		 c3(cc(C)c(C(=O)NS(=O)(c1cccc2cccnc12)=O)
    cc3c4sc(cc4)C#CCO)OC; Cc1cc(c(cc1C(=O)NS
    (=O)(=O)c2cccc3c2nccc3)c4ccc(s4)C#CCO)OC
    ; COc1cc(C)c(cc1c2sc(cc2)C#CCO)C(=O)N[S]
    (=O)(=O)c3cccc4cccnc34    		 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide
    7655
    68F
    ZINC000584904700    		 4 C14 H28 N2 O4 InChI=1S/C14H28N2O4/c1-7-
    11(17)13(19)9(15-7)5-3-4-
    6-10-14(20)12(18)8(2)16-1
    0/h7-20H,3-6H2,1-2H3/t7-,
    8-,9-,10-,11+,12+,13-,14-
    /m0/s1;
    FSZVPMVCORPBFY-OPEDVLRTSA-N    		 CC1C(C(C(N1)CCCCC2C(C(C(N2)C)O)O)O)O; C[
    C@H]1[C@H]([C@H]([C@@H](N1)CCCC[C@H]2[C@
    @H]([C@@H]([C@@H](N2)C)O)O)O)O; OC1C(NC(
    C1O)C)CCCCC2NC(C)C(O)C2O; C[CH]1N[CH](CC
    CC[CH]2N[CH](C)[CH](O)[CH]2O)[CH](O)[CH]
    1O; C[C@@H]1N[C@@H](CCCC[C@@H]2N[C@@H](C
    )[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O    		 (2S,3S,4R,5S,2'S,3'S,4'R,5'S)-2,2'-(butane-1,4-diyl)bis(5-methylpyrrolidine-3,4-diol)
    7656
    68G    		 2 C55 H72 Mg N4 O6 InChI=1S/C55H73N4O6.Mg/c1
    -13-39-35(8)42-28-44-37(1
    0)41(24-25-48(60)65-27-26
    -34(7)23-17-22-33(6)21-16
    -20-32(5)19-15-18-31(3)4)
    51(58-44)50-52-49(53(61)5
    5(50,63)54(62)64-12)38(11
    )45(59-52)30-47-40(14-2)3
    6(9)43(57-47)29-46(39)56-
    42;/h26,28-33,63H,13-25,2
    7H2,1-12H3,(H-,56,57,58,5
    9,61);/q-1;+2/p-1/b34-26+
    ,42-28-,43-29-,44-28-,45-
    30-,46-29-,47-30-,51-50+;
    /t32-,33-,55+;/m1./s1;
    OEXIMXLSKZYECT-SUXMITRLSA-M    		 CCC1=C(C)C2=NC1=Cc3n4[Mg][N]5C(=C2)C(=C(
    CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(
    C)C)C5=C6C7=NC(=Cc4c(CC)c3C)C(=C7C(=O)[C
    ]6(O)C(=O)OC)C)C; C(\C=C(/C)CCCC(C)CCCC(
    C)CCCC(C)C)OC(=O)CCC2=C(C)C1=CC9=N8[Mg]5
    6N1C2=C3C(C(=O)OC)(O)C(=O)C4=C(C)C(N5=C3
    4)=Cc7n6c(c(c7CC)C)C=C8C(=C9C)CC; CCC1=C
    (C)C2=NC1=Cc3n4[Mg][N@@]5C(=C2)C(=C(CCC(
    =O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(
    C)C)C5=C6C7=NC(=Cc4c(CC)c3C)C(=C7C(=O)[C
    @]6(O)C(=O)OC)C)C; CCc1c(c2n3c1C=C4C(=C5
    C6=[N]4[Mg]37[N]8=C(C=C9N7C(=C6C(C5=O)(C
    (=O)OC)O)C(=C9C)CCC(=O)OCC=C(C)CCCC(C)CC
    CC(C)CCCC(C)C)C(=C(C8=C2)CC)C)C)C; CCc1c
    (c2n3c1C=C4C(=C5C6=[N]4[Mg]37[N]8=C(C=C9
    N7C(=C6[C@](C5=O)(C(=O)OC)O)C(=C9C)CCC(=
    O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
    )C(=C(C8=C2)CC)C)C)C    		 13'2-hydroxyl-Chlorophyll a
    7657
    68H
    CHEMBL1002
    DB13139
    ZINC000000007601    		 5 C13 H21 N O3 InChI=1S/C13H21NO3/c1-13(
    2,3)14-7-12(17)9-4-5-11(1
    6)10(6-9)8-15/h4-6,12,14-
    17H,7-8H2,1-3H3/t12-/m0/s
    1;
    NDAUXUAQIAJITI-LBPRGKRZSA-N    		 CC(C)(C)NC[CH](O)c1ccc(O)c(CO)c1; CC(C)(
    C)NCC(c1ccc(c(c1)CO)O)O; CC(C)(C)NC[C@H]
    (O)c1ccc(O)c(CO)c1; CC(C)(C)NC[C@@H](c1c
    cc(c(c1)CO)O)O    		 SALBUTAMOL
    7658
    68J
    CHEMBL3808441
    ZINC000584904820    		 1 C37 H39 F N4 O2 InChI=1S/C37H39FN4O2/c1-3
    6(2,3)21-22-40-33(43)17-1
    3-28-24-29-23-27(12-16-32
    (29)41-34(28)39)31-9-5-4-
    7-25(31)8-6-18-37(19-20-3
    7)42-35(44)26-10-14-30(38
    )15-11-26/h4-5,7,9-12,14-
    16,23-24H,13,17-22H2,1-3H
    3,(H2,39,41)(H,40,43)(H,4
    2,44);
    QLQWEADMFLXRFH-UHFFFAOYSA-N    		 CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccc
    cc3C#CCC4(CC4)NC(=O)c5ccc(cc5)F; CC(C)(C
    )CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3C#CC
    C4(CC4)NC(=O)c5ccc(F)cc5    		 N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide
    7659
    68K
    CHEMBL3809870
    ZINC000584904838    		 1 C38 H40 F N5 O2 InChI=1S/C38H40FN5O2/c1-3
    8(2,3)20-21-41-35(45)19-1
    2-28-23-29-22-27(11-18-34
    (29)44-36(28)40)33-7-5-4-
    6-25(33)10-15-31-16-17-32
    (24-42-31)43-37(46)26-8-1
    3-30(39)14-9-26/h4-9,11,1
    3-14,16-18,22-24H,10,12,1
    5,19-21H2,1-3H3,(H2,40,44
    )(H,41,45)(H,43,46);
    RTOUKFMBOVMEOT-UHFFFAOYSA-N    		 CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccc
    cc3CCc4ccc(NC(=O)c5ccc(F)cc5)cn4; CC(CCN
    C(CCc1c(N)nc2c(c1)cc(cc2)c3c(cccc3)CCc4c
    cc(cn4)NC(c5ccc(cc5)F)=O)=O)(C)C; CC(C)(
    C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3ccccc3CCc
    4ccc(cn4)NC(=O)c5ccc(cc5)F    		 N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide
    7660
    68L
    CHEMBL4294221
    ZINC000584905010    		 1 C25 H20 Cl N5 O4 InChI=1S/C25H20ClN5O4/c26
    -15-3-5-19(28-10-15)23(32
    )30-16-4-6-21-17(8-16)25(
    13-34-24(27)31-25)18-9-20
    (29-11-22(18)35-21)14-2-1
    -7-33-12-14/h2-6,8-11H,1,
    7,12-13H2,(H2,27,31)(H,30
    ,32)/t25-/m0/s1;
    ZXMNKHTXDORUCR-VWLOTQADSA-N    		 c1cc2c(cc1NC(=O)c3ccc(cn3)Cl)[C@@]4(COC(
    =N4)N)c5cc(ncc5O2)C6=CCCOC6; C1OCCC=C1c2
    ncc3Oc5c(C4(c3c2)COC(=N4)N)cc(cc5)NC(=O)
    c6ccc(cn6)Cl; c1cc2c(cc1NC(=O)c3ccc(cn3)
    Cl)C4(COC(=N4)N)c5cc(ncc5O2)C6=CCCOC6; N
    C1=N[C@@]2(CO1)c3cc(NC(=O)c4ccc(Cl)cn4)c
    cc3Oc5cnc(cc25)C6=CCCOC6; NC1=N[C]2(CO1)
    c3cc(NC(=O)c4ccc(Cl)cn4)ccc3Oc5cnc(cc25)
    C6=CCCOC6    		 N-[(5S)-2'-amino-3-(5,6-dihydro-2H-pyran-3-yl)-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-7-yl]-5-chloropyridine-2-carboxamide
    7661
    68M
    CHEMBL1821826
    ZINC000072179707    		 1 C25 H32 N4 O InChI=1S/C25H32N4O/c1-16-
    7-6-11-27-22(16)18-8-9-21
    -19(14-18)15-20(23(26)29-
    21)13-17(2)24(30)28-12-10
    -25(3,4)5/h6-9,11,14-15,1
    7H,10,12-13H2,1-5H3,(H2,2
    6,29)(H,28,30)/t17-/m1/s1;
    ZVOWIRUWKAUSAB-QGZVFWFLSA-N    		 C[C@H](Cc1cc2cc(ccc2nc1N)c3ncccc3C)C(=O)
    NCCC(C)(C)C; CC(C)(C)CCNC(=O)C(C)Cc1cc2c
    c(ccc2nc1N)c3c(cccn3)C; Cc1cccnc1c2ccc3c
    (c2)cc(c(n3)N)C[C@@H](C)C(=O)NCCC(C)(C)C
    ; Cc1cccnc1c2ccc3c(c2)cc(c(n3)N)CC(C)C(=
    O)NCCC(C)(C)C; C[CH](Cc1cc2cc(ccc2nc1N)c
    3ncccc3C)C(=O)NCCC(C)(C)C    		 (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide
    7662
    68N
    ZINC000066354520    		 1 C10 H13 N O InChI=1S/C10H13NO/c12-7-1
    0-9-4-2-1-3-8(9)5-6-11-10
    /h1-4,10-12H,5-7H2/t10-/m
    1/s1;
    BGGIPVPHBWWEJT-SNVBAGLBSA-N    		 OC[C@H]1NCCc2ccccc12; c1ccc2c(c1)CCN[C@@
    H]2CO; OC[CH]1NCCc2ccccc12; c1c2c(ccc1)C
    (NCC2)CO; c1ccc2c(c1)CCNC2CO    		 [(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
    7663
    68O
    CHEMBL2178304
    ZINC000095574586    		 12 C14 H12 F2 O2 InChI=1S/C14H12F2O2/c1-2-
    9-7-12(17)14(8-11(9)16)18
    -13-6-4-3-5-10(13)15/h3-8
    ,17H,2H2,1H3;
    MUHZCNPYLSMOCX-UHFFFAOYSA-N    		 CCc1cc(O)c(Oc2ccccc2F)cc1F; Fc1c(cccc1)O
    c2cc(F)c(CC)cc2O; CCc1cc(c(cc1F)Oc2ccccc
    2F)O    		 5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol
    7664
    68P
    CHEMBL1508
    DB01175
    ZINC000003800706    		 5 C20 H21 F N2 O InChI=1S/C20H21FN2O/c1-23
    (2)11-3-10-20(17-5-7-18(2
    1)8-6-17)19-9-4-15(13-22)
    12-16(19)14-24-20/h4-9,12
    H,3,10-11,14H2,1-2H3/t20-
    /m0/s1;
    WSEQXVZVJXJVFP-FQEVSTJZSA-N    		 CN(C)CCC[C@@]1(c2ccc(cc2CO1)C#N)c3ccc(cc
    3)F; CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c3cc
    c(F)cc3; CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c
    3ccc(F)cc3; CN(C)CCCC1(c2ccc(cc2CO1)C#N)
    c3ccc(cc3)F; c1(ccc(cc1)F)C3(OCc2c3ccc(C
    #N)c2)CCCN(C)C    		 (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
    7665
    68Q
    CHEMBL4757665
    ZINC000000397530    		 4 C14 H10 Cl2 N2 O3 InChI=1S/C14H10Cl2N2O3/c1
    5-11-5-4-10(7-12(11)16)18
    -14(21)17-9-3-1-2-8(6-9)1
    3(19)20/h1-7H,(H,19,20)(H
    2,17,18,21);
    RAPJIPXYCVHSNT-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)Nc2ccc(c(c2)Cl)Cl)C(=O)
    O; OC(=O)c1cccc(c1)NC(=O)Nc2cc(Cl)c(cc2)
    Cl; OC(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2
    )c1    		 3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid
    7666
    68R
    CHEMBL3806195
    ZINC000209648235    		 1 C25 H19 Cl N8 O InChI=1S/C25H19ClN8O/c1-1
    5(32-23-18(22(27)28-14-29
    -23)11-10-16-12-30-31-13-
    16)24-33-20-9-5-8-19(26)2
    1(20)25(35)34(24)17-6-3-2
    -4-7-17/h2-9,12-15H,1H3,(
    H,30,31)(H3,27,28,29,32)/
    t15-/m0/s1;
    QSVWZWFVMMFIJE-HNNXBMFYSA-N    		 C[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)
    Nc4c(c(ncn4)N)C#Cc5c[nH]nc5; C[CH](Nc1nc
    nc(N)c1C#Cc2c[nH]nc2)C3=Nc4cccc(Cl)c4C(=
    O)N3c5ccccc5; C2(N(c1ccccc1)C(=Nc3cccc(C
    l)c23)C(C)Nc4c(c(N)ncn4)C#Cc5cnnc5)=O; C
    [C@H](Nc1ncnc(N)c1C#Cc2c[nH]nc2)C3=Nc4cc
    cc(Cl)c4C(=O)N3c5ccccc5; CC(C1=Nc2cccc(c
    2C(=O)N1c3ccccc3)Cl)Nc4c(c(ncn4)N)C#Cc5c
    [nH]nc5    		 2-[(1S)-1-({6-amino-5-[(1H-pyrazol-4-yl)ethynyl]pyrimidin-4-yl}amino)ethyl]-5-chloro-3-phenylquinazolin-4(3H)-one
    7667
    68T
    CHEMBL3808633
    ZINC000584904702    		 2 C23 H21 N O7 S2 InChI=1S/C23H21NO7S2/c1-2
    9-15-6-4-8-17(12-15)33(27
    ,28)24-23(26)19-13-18(20(
    30-2)14-21(19)31-3)22-10-
    9-16(32-22)7-5-11-25/h4,6
    ,8-10,12-14,25H,11H2,1-3H
    3,(H,24,26);
    GFHHFWCGCHIDBF-UHFFFAOYSA-N    		 COc1cccc(c1)S(=O)(=O)NC(=O)c2cc(c(cc2OC)
    OC)c3ccc(s3)C#CCO; COc1cccc(c1)[S](=O)(=
    O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#CCO;
    c1(cc(OC)c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)
    (c3cccc(OC)c3)=O)OC    		 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide
    7668
    68U
    CHEMBL3828637
    ZINC000584904689    		 1 C18 H16 N4 O3 S InChI=1S/C18H16N4O3S/c1-1
    9-18(23)15-5-3-12-8-20-9-
    14(17(12)21-15)11-4-6-16-
    13(7-11)10-26(24,25)22(16
    )2/h3-9H,10H2,1-2H3,(H,19
    ,23);
    DFYVDBLGPYTIAT-UHFFFAOYSA-N    		 CNC(=O)c1ccc2cncc(c2n1)c3ccc4c(c3)CS(=O)
    (=O)N4C; CNC(=O)c1ccc2cncc(c3ccc4N(C)[S]
    (=O)(=O)Cc4c3)c2n1; CNC(=O)c1ccc4c(n1)c(
    c3cc2CS(=O)(N(c2cc3)C)=O)cnc4    		 N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide
    7669
    68V
    CHEMBL4778714    		 4 C14 H11 Br N2 O3 InChI=1S/C14H11BrN2O3/c15
    -10-4-6-11(7-5-10)16-14(2
    0)17-12-3-1-2-9(8-12)13(1
    8)19/h1-8H,(H,18,19)(H2,1
    6,17,20);
    XLDDBXYVKMODRJ-UHFFFAOYSA-N    		 O=C(c1cc(ccc1)NC(Nc2ccc(Br)cc2)=O)O; c1c
    c(cc(c1)NC(=O)Nc2ccc(cc2)Br)C(=O)O; OC(=
    O)c1cccc(NC(=O)Nc2ccc(Br)cc2)c1    		 3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid
    7670
    68W
    CHEMBL4786399
    ZINC000584904698    		 2 C20 H16 N2 O3 InChI=1S/C20H16N2O3/c23-1
    9(24)16-9-5-11-18(13-16)2
    2-20(25)21-17-10-4-8-15(1
    2-17)14-6-2-1-3-7-14/h1-1
    3H,(H,23,24)(H2,21,22,25);
    FMMGJYWGPFRVFI-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc(c2)NC(=O)Nc3cccc(c3)C(=
    O)O; OC(=O)c1cccc(NC(=O)Nc2cccc(c2)c3ccc
    cc3)c1; O=C(O)c1cc(ccc1)NC(Nc2cc(ccc2)c3
    ccccc3)=O    		 3-{[([1,1'-biphenyl]-3-yl)carbamoyl]amino}benzoic acid
    7671
    68X    		 1 C22 H39 N O6 InChI=1S/C22H39NO6/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-18(25)23-19-21(27)2
    0(26)17(16-24)29-22(19)28
    /h7-8,14-15,17,19-22,24,2
    6-28H,2-6,9-13,16H2,1H3,(
    H,23,25)/b8-7+,15-14-/t17
    -,19-,20+,21+,22+/m0/s1;
    BQDHAOHXPSOCQH-OQVMBZPUSA-N    		 CCCCCCC=CCCCCCC=CC(=O)N[CH]1[CH](O)O[CH]
    (CO)[CH](O)[CH]1O; CCCCCC/C=C/CCCCC/C=C\
    C(=O)N[C@H]1[C@H]([C@@H]([C@@H](O[C@H]1O
    )CO)O)O; CCCCCCC=CCCCCCC=CC(=O)NC1C(C(C(
    OC1O)CO)O)O; CCCCCC\C=C\CCCCC\C=C/C(=O)N
    [C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H
    ]1O    		 (2~{Z},9~{E})-~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]hexadeca-2,9-dienamide
    7672
    68Y
    CHEMBL3814772
    ZINC000584904799    		 1 C18 H20 N2 O2 InChI=1S/C18H20N2O2/c1-12
    -10-18(21)20-16-9-8-15(11
    -17(16)19-12)22-13(2)14-6
    -4-3-5-7-14/h3-9,11-13,19
    H,10H2,1-2H3,(H,20,21)/t1
    2-,13-/m1/s1;
    ORPRVEZBBPKRRY-CHWSQXEVSA-N    		 CC1CC(=O)Nc2ccc(cc2N1)OC(C)c3ccccc3; C[C
    H]1CC(=O)Nc2ccc(O[CH](C)c3ccccc3)cc2N1;
    C[C@@H]1CC(=O)Nc2ccc(cc2N1)O[C@H](C)c3cc
    ccc3; C[C@@H]1CC(=O)Nc2ccc(O[C@H](C)c3cc
    ccc3)cc2N1; c2c1c(NC(CC(N1)C)=O)ccc2OC(C
    )c3ccccc3    		 (4R)-4-methyl-7-[(1R)-1-phenylethoxy]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
    7673
    68Z
    ZINC000098208538    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c12-
    10-14-8-7(9(18)15-10)13-1
    1(19)16(8)5-1-4(6(17)2-5)
    3-23-24(20,21)22/h4-6,17H
    ,1-3H2,(H,13,19)(H2,20,21
    ,22)(H3,12,14,15,18)/t4-,
    5-,6+/m1/s1;
    BSPDUIDJPVHVQJ-PBXRRBTRSA-N    		 NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](
    CO[P](O)(O)=O)C3)C(=O)N1; NC1=NC2=C(NC(=
    O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C3)C
    (=O)N1; C1C(CC(C1COP(=O)(O)O)O)N2C3=C(C(
    =O)NC(=N3)N)NC2=O; O=P(O)(O)OCC3CC(N2C=1
    N=C(NC(=O)C=1NC2=O)N)CC3O; C1[C@H](C[C@@
    H]([C@H]1COP(=O)(O)O)O)N2C3=C(C(=O)NC(=N
    3)N)NC2=O    		 1R,2S,4R)-4-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-2-oxidanyl-cyclopentyl]methyl dihydrogen phosphate
    7674
    690
    ZINC000204162954    		 2 C29 H28 B F N2 O6 S InChI=1S/C29H28BFN2O6S/c1
    -32-29(34)27-22-15-21(17-
    7-8-17)24(16-26(22)38-28(
    27)18-9-11-19(31)12-10-18
    )33(40(2,36)37)14-13-25-2
    0-5-3-4-6-23(20)30(35)39-
    25/h3-6,9-12,15-17,25,35H
    ,7-8,13-14H2,1-2H3,(H,32,
    34)/t25-/m1/s1;
    NPAMWFMDBHAIAJ-RUZDIDTESA-N    		 CNC(=O)c1c(oc2cc(N(CC[C@H]3OB(O)c4ccccc3
    4)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6;
    CNC(=O)c1c(oc2cc(N(CC[CH]3OB(O)c4ccccc3
    4)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6;
    O=S(=O)(N(c3c(cc1c(oc(c1C(=O)NC)c2ccc(F
    )cc2)c3)C4CC4)CCC6OB(O)c5ccccc56)C; B1(c
    2ccccc2[C@H](O1)CCN(c3cc4c(cc3C5CC5)c(c(
    o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)O; B1(
    c2ccccc2C(O1)CCN(c3cc4c(cc3C5CC5)c(c(o4)
    c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)O    		 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
    7675
    691
    CHEMBL394895
    ZINC000011535816    		 2 C11 H10 N2 O InChI=1S/C11H10N2O/c1-8(1
    4)13-10-6-9-4-2-3-5-11(9)
    12-7-10/h2-7H,1H3,(H,13,1
    4);
    VAECZJVLTOQMGP-UHFFFAOYSA-N    		 O=C(C)Nc1cnc2c(c1)cccc2; CC(=O)Nc1cc2ccc
    cc2nc1; CC(=O)Nc1cnc2ccccc2c1    		 N-(quinolin-3-yl)acetamide
    7676
    692
    CHEMBL549343
    DB07196
    ZINC000003880928    		 1 C12 H13 N S InChI=1S/C12H13NS/c1-13-9
    -10-5-2-3-6-11(10)12-7-4-
    8-14-12/h2-8,13H,9H2,1H3;
    MRKJJEJYTBOUTH-UHFFFAOYSA-N    		 s2c(c1c(cccc1)CNC)ccc2; CNCc1ccccc1c2ccc
    s2; CNCc1ccccc1c2sccc2    		 N-methyl-1-(2-thiophen-2-ylphenyl)methanamine
    7677
    693
    DB01741    		 1 C24 H17 F N4 O5 InChI=1S/C24H19FN4O5/c25-
    17-4-2-1-3-13(17)15-7-12(
    14(24(33)34)10-20(30)31)8
    -16(21(15)32)23-28-18-6-5
    -11(22(26)27)9-19(18)29-2
    3/h1-9,14,32H,10H2,(H3,26
    ,27)(H,28,29)(H,30,31)(H,
    33,34)/p-2/t14-/m1/s1;
    XCOFROALSAFROV-CQSZACIVSA-L    		 [O-]C(=O)CC(C([O-])=O)c4cc(c2nc1cc(ccc1n
    2)\C(=[NH2+])N)c([O-])c(c3ccccc3F)c4; NC
    (=[NH2+])c1ccc2[nH]c(nc2c1)c3cc(cc(c3[O-
    ])c4ccccc4F)[C@@H](CC([O-])=O)C([O-])=O;
    c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc(c
    c4n3)C(=[NH2+])N)C(CC(=O)[O-])C(=O)[O-])
    F; c1ccc(c(c1)c2cc(cc(c2[O-])c3[nH]c4ccc
    (cc4n3)C(=[NH2+])N)[C@@H](CC(=O)[O-])C(=
    O)[O-])F; NC(=[NH2+])c1ccc2[nH]c(nc2c1)c
    3cc(cc(c3[O-])c4ccccc4F)[CH](CC([O-])=O)
    C([O-])=O    		 2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'-FLUORO-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE;
    CRA_17693
    7678
    694
    CHEMBL214502
    DB07197
    ZINC000014955095    		 1 C13 H9 Br O6 S InChI=1S/C13H9BrO6S/c14-9
    -10(20-5-8(16)17)12(13(18
    )19)21-11(9)6-1-3-7(15)4-
    2-6/h1-4,15H,5H2,(H,16,17
    )(H,18,19);
    QZWUMLLRAVGBHC-UHFFFAOYSA-N    		 OC(=O)COc1c(Br)c(sc1C(O)=O)c2ccc(O)cc2;
    O=C(O)c2sc(c1ccc(O)cc1)c(Br)c2OCC(=O)O;
    c1cc(ccc1c2c(c(c(s2)C(=O)O)OCC(=O)O)Br)O    		 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID
    7679
    695
    CHEMBL1738752
    ZINC000066166993    		 4 C15 H18 N2 O3 S InChI=1S/C15H18N2O3S/c1-1
    1(18)17-9-8-13-5-3-4-12-6
    -7-14(10-15(12)13)21(19,2
    0)16-2/h3-7,10,16H,8-9H2,
    1-2H3,(H,17,18);
    LMMCCCKILDSFAH-UHFFFAOYSA-N    		 CC(=O)NCCc1cccc2c1cc(cc2)S(=O)(=O)NC; O=
    S(=O)(NC)c2ccc1c(c(ccc1)CCNC(=O)C)c2; CN
    [S](=O)(=O)c1ccc2cccc(CCNC(C)=O)c2c1    		 N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamide
    7680
    696
    CHEMBL96433
    DB03159
    ZINC000002047576    		 5 C21 H17 N3 O InChI=1S/C21H17N3O/c22-21
    (23)14-9-10-18-15(11-14)1
    2-19(24-18)17-8-4-7-16(20
    (17)25)13-5-2-1-3-6-13/h1
    -12,24-25H,(H3,22,23);
    GAVRMVQHHVMXFD-UHFFFAOYSA-N    		 [O-]c4c(c1ccccc1)cccc4c3cc2cc(ccc2n3)\C(
    =[NH2+])N; c1ccc(cc1)c2cccc(c2[O-])c3cc4
    cc(ccc4[nH]3)C(=[NH2+])N; NC(=[NH2+])c1c
    cc2[nH]c(cc2c1)c3cccc(c3[O-])c4ccccc4    		 3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL-2-OLATE;
    CRA_8696
    7681
    697
    CHEMBL363498
    DB07198
    ZINC000016051646    		 2 C15 H9 N O3 InChI=1S/C15H9NO3/c16-8-1
    1-6-13(18)5-10-7-14(19-15
    (10)11)9-1-3-12(17)4-2-9/
    h1-7,17-18H;
    GGEKOZPXKBYLNK-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2oc3c(cc(O)cc3C#N)c2; N#Cc3c
    c(O)cc1c3oc(c1)c2ccc(O)cc2; c1cc(ccc1c2c
    c3cc(cc(c3o2)C#N)O)O    		 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE
    7682
    698
    CHEMBL221046
    DB07199
    ZINC000016052234    		 2 C24 H30 N2 O5 S InChI=1S/C24H30N2O5S/c1-1
    4(2)12-24(22(30)31)13-17(
    21(28)29)18(19-25-10-11-3
    2-19)26(24)20(27)15-6-8-1
    6(9-7-15)23(3,4)5/h6-11,1
    4,17-18H,12-13H2,1-5H3,(H
    ,28,29)(H,30,31)/t17-,18+
    ,24-/m0/s1;
    SWYJAQWTBADJTB-RHGYRFJNSA-N    		 CC(C)C[C]1(C[CH]([CH](N1C(=O)c2ccc(cc2)C
    (C)(C)C)c3sccn3)C(O)=O)C(O)=O; CC(C)CC1(
    CC(C(N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)C
    (=O)O)C(=O)O; CC(C)C[C@]1(C[C@@H]([C@@H]
    (N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)C(=O)
    O)C(=O)O; CC(C)C[C@]1(C[C@@H]([C@@H](N1C
    (=O)c2ccc(cc2)C(C)(C)C)c3sccn3)C(O)=O)C(
    O)=O; O=C(O)C3CC(N(C(=O)c1ccc(cc1)C(C)(C
    )C)C3c2nccs2)(C(=O)O)CC(C)C    		 (2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID
    7683
    699
    CHEMBL180948
    DB07200
    ZINC000016052233    		 4 C22 H22 F3 N O5 S InChI=1S/C22H22F3NO5S/c1-
    12(2)10-21(20(30)31)11-15
    (19(28)29)17(16-4-3-9-32-
    16)26(21)18(27)13-5-7-14(
    8-6-13)22(23,24)25/h3-9,1
    2,15,17H,10-11H2,1-2H3,(H
    ,28,29)(H,30,31)/t15-,17+
    ,21-/m0/s1;
    ZNCZVHCYBGHCHA-XPIZARPCSA-N    		 CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(
    cc2)C(F)(F)F)c3cccs3)C(=O)O)C(=O)O; CC(C
    )C[C]1(C[CH]([CH](N1C(=O)c2ccc(cc2)C(F)(
    F)F)c3sccc3)C(O)=O)C(O)=O; FC(F)(F)c1ccc
    (cc1)C(=O)N2C(C(=O)O)(CC(C(=O)O)C2c3sccc
    3)CC(C)C; CC(C)CC1(CC(C(N1C(=O)c2ccc(cc2
    )C(F)(F)F)c3cccs3)C(=O)O)C(=O)O; CC(C)C[
    C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(F
    )(F)F)c3sccc3)C(O)=O)C(O)=O    		 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID
    7684
    69A
    CHEMBL3814891
    ZINC000584904752    		 2 C18 H19 N3 O2 InChI=1S/C18H19N3O2/c1-12
    -10-16(22)21-15-9-5-8-14(
    17(15)20-12)18(23)19-11-1
    3-6-3-2-4-7-13/h2-9,12,20
    H,10-11H2,1H3,(H,19,23)(H
    ,21,22)/t12-/m1/s1;
    NUBAPEXWNUTLEU-GFCCVEGCSA-N    		 c2ccc1NC(=O)CC(C)Nc1c2C(NCc3ccccc3)=O; C
    [C@@H]1CC(=O)Nc2cccc(c2N1)C(=O)NCc3ccccc
    3; C[CH]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c
    2N1; CC1CC(=O)Nc2cccc(c2N1)C(=O)NCc3cccc
    c3; C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3ccccc
    3)c2N1    		 (4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide
    7685
    69B
    CHEMBL3814550
    ZINC000584904840    		 1 C21 H22 N4 O InChI=1S/C21H22N4O/c1-12-
    10-19(26)23-17-5-3-4-15(2
    1(17)22-12)14-8-9-18-16(1
    1-14)20(13-6-7-13)24-25(1
    8)2/h3-5,8-9,11-13,22H,6-
    7,10H2,1-2H3,(H,23,26)/t1
    2-/m1/s1;
    RUOHSEWJRWMCPQ-GFCCVEGCSA-N    		 CC1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)
    C5CC5; C[C@@H]1CC(=O)Nc2cccc(c3ccc4n(C)n
    c(C5CC5)c4c3)c2N1; C[C@@H]1CC(=O)Nc2cccc
    (c2N1)c3ccc4c(c3)c(nn4C)C5CC5; C[CH]1CC(
    =O)Nc2cccc(c3ccc4n(C)nc(C5CC5)c4c3)c2N1;
    C1CC1c3c2cc(ccc2n(n3)C)c5c4c(NC(CC(N4)C
    )=O)ccc5    		 (4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
    7686
    69C
    CHEMBL3800284
    ZINC000145626680    		 1 C17 H15 N3 O S2 InChI=1S/C17H15N3OS2/c1-2
    2-17-14-11(15(23-17)12-7-
    8-18-20-12)9-13(19-16(14)
    21)10-5-3-2-4-6-10/h2-8,1
    3H,9H2,1H3,(H,18,20)(H,19
    ,21)/t13-/m1/s1;
    JFNXRABTLWJEOU-CYBMUJFWSA-N    		 CSc1c2c(c(s1)c3cc[nH]n3)CC(NC2=O)c4ccccc
    4; S(C)c2c4c(c(c1nncc1)s2)CC(c3ccccc3)NC
    4=O; CSc1c2c(c(s1)c3cc[nH]n3)C[C@@H](NC2
    =O)c4ccccc4; CSc1sc(c2C[C@@H](NC(=O)c12)
    c3ccccc3)c4cc[nH]n4; CSc1sc(c2C[CH](NC(=
    O)c12)c3ccccc3)c4cc[nH]n4    		 (6R)-3-(methylsulfanyl)-6-phenyl-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one
    7687
    69D
    ZINC000103245818    		 2 C20 H21 Br N2 O InChI=1S/C20H21BrN2O/c1-2
    3(2)11-3-10-20(17-5-7-18(
    21)8-6-17)19-9-4-15(13-22
    )12-16(19)14-24-20/h4-9,1
    2H,3,10-11,14H2,1-2H3/t20
    -/m0/s1;
    SOYXTZZNZQFLGF-FQEVSTJZSA-N    		 CN(C)CCC[C]1(OCc2cc(ccc12)C#N)c3ccc(Br)c
    c3; C1(c2c(CO1)cc(cc2)C#N)(c3ccc(cc3)Br)
    CCCN(C)C; CN(C)CCCC1(c2ccc(cc2CO1)C#N)c3
    ccc(cc3)Br; CN(C)CCC[C@@]1(c2ccc(cc2CO1)
    C#N)c3ccc(cc3)Br; CN(C)CCC[C@]1(OCc2cc(c
    cc12)C#N)c3ccc(Br)cc3    		 (1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
    7688
    69E
    CHEMBL3814752
    ZINC000575440970    		 1 C22 H22 N6 O InChI=1S/C22H22N6O/c1-13-
    9-20(29)25-18-6-4-5-16(22
    (18)24-13)14-7-8-19-17(10
    -14)21(26-28(19)3)15-11-2
    3-27(2)12-15/h4-8,10-13,2
    4H,9H2,1-3H3,(H,25,29)/t1
    3-/m1/s1;
    BFTKDWYIRJGJCA-CYBMUJFWSA-N    		 C[C@@H]1CC(=O)Nc2cccc(c3ccc4n(C)nc(c5cnn
    (C)c5)c4c3)c2N1; C[CH]1CC(=O)Nc2cccc(c3c
    cc4n(C)nc(c5cnn(C)c5)c4c3)c2N1; CC1CC(=O
    )Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)c5cnn(c5
    )C; C[C@@H]1CC(=O)Nc2cccc(c2N1)c3ccc4c(c
    3)c(nn4C)c5cnn(c5)C; C5C(C)Nc4c(cccc4c2c
    cc1n(nc(c1c2)c3cnn(c3)C)C)NC5=O    		 (4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
    7689
    69F
    CHEMBL3813846
    ZINC000584904928    		 1 C23 H22 N2 O2 InChI=1S/C23H22N2O2/c1-16
    -13-22(26)25-21-12-6-11-2
    0(23(21)24-16)18-9-5-10-1
    9(14-18)27-15-17-7-3-2-4-
    8-17/h2-12,14,16,24H,13,1
    5H2,1H3,(H,25,26)/t16-/m1
    /s1;
    XKIQUMIGIBMUJB-MRXNPFEDSA-N    		 CC1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4cccc
    c4; C[CH]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4
    ccccc4)c3; C[C@@H]1CC(=O)Nc2cccc(c2N1)c3
    cccc(OCc4ccccc4)c3; C4C(C)Nc3c(cccc3c1cc
    cc(c1)OCc2ccccc2)NC4=O; C[C@@H]1CC(=O)Nc
    2cccc(c2N1)c3cccc(c3)OCc4ccccc4    		 (4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
    7690
    69G
    CHEMBL4519632
    ZINC000584904833    		 4 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c1-4-
    5-11-23-13-17(16-9-10-21-
    18(16)20(23)25)14-7-6-8-1
    5(12-14)19(24)22(2)3/h4-1
    0,12-13,21H,11H2,1-3H3/b5
    -4+;
    RJEMCUZKQLRUIS-SNAWJCMRSA-N    		 C/C=C/CN1C=C(c2cccc(c2)C(=O)N(C)C)c3cc[n
    H]c3C1=O; C/C=C/CN1C=C(c2cc[nH]c2C1=O)c3
    cccc(c3)C(=O)N(C)C; CC=CCN1C=C(c2cccc(c2
    )C(=O)N(C)C)c3cc[nH]c3C1=O; C(\C=C\C)N1C
    (c3c(C(=C1)c2cccc(c2)C(=O)N(C)C)ccn3)=O;
    CC=CCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=
    O)N(C)C    		 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
    7691
    69H
    ZINC000584904703    		 1 C19 H23 F O2 InChI=1S/C19H23FO2/c1-3-4
    -5-6-10-15-12-17(21)19(13
    -16(15)20)22-18-11-8-7-9-
    14(18)2/h7-9,11-13,21H,3-
    6,10H2,1-2H3;
    GJZJMPMJSFDTJH-UHFFFAOYSA-N    		 CCCCCCc1c(F)cc(c(c1)O)Oc2ccccc2C; CCCCCC
    c1cc(c(cc1F)Oc2ccccc2C)O; CCCCCCc1cc(O)c
    (Oc2ccccc2C)cc1F    		 4-fluoro-5-hexyl-2-(2-methylphenoxy)phenol
    7692
    69I    		 2 C7 H17 O15 P3 InChI=1S/C7H17O15P3/c8-1-
    3-6(21-24(13,14)15)7(22-2
    5(16,17)18)5(9)4(20-3)2-1
    9-23(10,11)12/h3-9H,1-2H2
    ,(H2,10,11,12)(H2,13,14,1
    5)(H2,16,17,18)/t3-,4+,5+
    ,6-,7-/m1/s1;
    OTRMZOXLRJYKRS-VOQCIKJUSA-N    		 OC[C@H]1O[C@@H](CO[P](O)(O)=O)[C@H](O)[C
    @@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O; C
    (C1C(C(C(C(O1)COP(=O)(O)O)O)OP(=O)(O)O)O
    P(=O)(O)O)O; C([C@@H]1[C@H]([C@@H]([C@H]
    ([C@@H](O1)COP(=O)(O)O)O)OP(=O)(O)O)OP(=
    O)(O)O)O; OC[CH]1O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O    		 beta-D-glucopyranosylmethanol 3,4,1'-trisphosphate;
    [(2S,3S,4R,5R,6R)-6-(hydroxymethyl)-3-oxidanyl-4,5-diphosphonooxy-oxan-2-yl]methyl dihydrogen phosphate
    7693
    69J
    ZINC000584904941    		 1 C14 H12 F N O4 InChI=1S/C14H12FNO4/c1-2-
    9-7-12(17)14(8-10(9)15)20
    -13-6-4-3-5-11(13)16(18)1
    9/h3-8,17H,2H2,1H3;
    XQDRDJODNDLLTL-UHFFFAOYSA-N    		 CCc1cc(O)c(Oc2ccccc2[N+]([O-])=O)cc1F; [
    O-][N+](=O)c1ccccc1Oc2cc(F)c(cc2O)CC; CC
    c1cc(c(cc1F)Oc2ccccc2[N+](=O)[O-])O    		 5-ethyl-4-fluoro-2-(2-nitrophenoxy)phenol
    7694
    69K
    ZINC000584904870    		 3 C14 H14 F N O2 InChI=1S/C14H14FNO2/c1-3-
    10-7-12(17)14(8-11(10)15)
    18-13-5-4-6-16-9(13)2/h4-
    8,17H,3H2,1-2H3;
    VHXDJFGLVVJBNS-UHFFFAOYSA-N    		 CCc1cc(c(cc1F)Oc2cccnc2C)O; CCc1cc(O)c(O
    c2cccnc2C)cc1F; Cc1ncccc1Oc2cc(F)c(cc2O)
    CC    		 5-ethyl-4-fluoro-2-[(2-methylpyridin-3-yl)oxy]phenol
    7695
    69M
    CHEMBL3806115
    ZINC000584904678    		 1 C21 H18 N4 O InChI=1S/C21H18N4O/c22-17
    -6-2-4-15(12-17)14-3-1-5-
    16(11-14)19-20(24-25-21(1
    9)23)13-7-9-18(26)10-8-13
    /h1-12,26H,22H2,(H3,23,24
    ,25);
    BUIBXSQEEVVBFQ-UHFFFAOYSA-N    		 c1c(ccc(c1)c4c(c2cc(ccc2)c3cccc(c3)N)c(n
    n4)N)O; c1cc(cc(c1)c2c(n[nH]c2N)c3ccc(cc
    3)O)c4cccc(c4)N; Nc1cccc(c1)c2cccc(c2)c3
    c(N)[nH]nc3c4ccc(O)cc4    		 4-[5-amino-4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-3-yl]phenol
    7696
    69O
    CHEMBL1162544
    ZINC000001532684    		 5 C5 H8 O3 InChI=1S/C5H8O3/c1-2-3-4(
    6)5(7)8/h2-3H2,1H3,(H,7,8
    );
    KDVFRMMRZOCFLS-UHFFFAOYSA-N    		 CCCC(C(O)=O)=O; CCCC(=O)C(O)=O; CCCC(=O)
    C(=O)O    		 2-oxopentanoic acid;
    2-Ketopentanoic acid
    7697
    69P
    ZINC000005387417    		 0 C9 H12 N6 InChI=1S/C9H12N6/c1-3-15(
    4-2-10-1)9-7-8(12-5-11-7)
    13-6-14-9/h5-6,10H,1-4H2,
    (H,11,12,13,14);
    FFNVVVLETZYYJN-UHFFFAOYSA-N    		 C1CN(CCN1)c2ncnc3[nH]cnc23; n2cnc1c(ncn1
    )c2N3CCNCC3; c1[nH]c2c(n1)c(ncn2)N3CCNCC
    3    		 6-piperazin-1-yl-9H-purine
    7698
    69Q
    CHEMBL3989908
    DB13874
    ZINC000222731806    		 2 C19 H17 F6 N7 O InChI=1S/C19H17F6N7O/c1-1
    7(2,33)9-27-15-30-14(11-4
    -3-5-12(29-11)18(20,21)22
    )31-16(32-15)28-10-6-7-26
    -13(8-10)19(23,24)25/h3-8
    ,33H,9H2,1-2H3,(H2,26,27,
    28,30,31,32);
    DYLUUSLLRIQKOE-UHFFFAOYSA-N    		 c3(cccc(c1nc(NCC(O)(C)C)nc(n1)Nc2cc(ncc2
    )C(F)(F)F)n3)C(F)(F)F; CC(C)(CNc1nc(nc(n
    1)Nc2ccnc(c2)C(F)(F)F)c3cccc(n3)C(F)(F)F
    )O; CC(C)(O)CNc1nc(Nc2ccnc(c2)C(F)(F)F)n
    c(n1)c3cccc(n3)C(F)(F)F    		 2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl)amino]propan-2-ol;
    Enasidenib;
    AG-221
    7699
    69R
    CHEMBL3805420
    ZINC000584904822    		 2 C19 H17 N5 O2 InChI=1S/C19H17N5O2/c25-1
    5-5-1-12(2-6-15)17-18(13-
    3-7-16(26)8-4-13)23-24-19
    (17)21-10-14-9-20-11-22-1
    4/h1-9,11,25-26H,10H2,(H,
    20,22)(H2,21,23,24);
    QNVXUJBXEJSMQO-UHFFFAOYSA-N    		 c1cc(ccc1c2c(n[nH]c2NCc3c[nH]cn3)c4ccc(c
    c4)O)O; Oc1ccc(cc1)c2n[nH]c(NCc3c[nH]cn3
    )c2c4ccc(O)cc4; c3(c1ccc(cc1)O)c(c2ccc(c
    c2)O)c(nn3)NCc4cncn4    		 4,4'-(5-{[(1H-imidazol-4-yl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
    7700
    69S
    CHEMBL3805159
    ZINC000584904950    		 2 C21 H18 N4 O2 InChI=1S/C21H18N4O2/c22-1
    5-3-1-2-13(10-15)17-11-14
    (6-9-18(17)27)19-20(24-25
    -21(19)23)12-4-7-16(26)8-
    5-12/h1-11,26-27H,22H2,(H
    3,23,24,25);
    YIPHDXIYQIAWDD-UHFFFAOYSA-N    		 c1cc(cc(c1)N)c2cc(ccc2O)c3c(n[nH]c3N)c4c
    cc(cc4)O; c1(ccc(O)cc1)c2nnc(c2c4cc(c3cc
    cc(c3)N)c(cc4)O)N; Nc1cccc(c1)c2cc(ccc2O
    )c3c(N)[nH]nc3c4ccc(O)cc4    		 3'-amino-5-[5-amino-3-(4-hydroxyphenyl)-1H-pyrazol-4-yl][1,1'-biphenyl]-2-ol
    7701
    69T
    CHEMBL3805931
    ZINC000584904668    		 1 C15 H13 N3 O2 InChI=1S/C15H13N3O2/c19-1
    2-5-1-10(2-6-12)14-9-15(1
    8-17-14)16-11-3-7-13(20)8
    -4-11/h1-9,19-20H,(H2,16,
    17,18);
    AWPPGEGXTUMWMX-UHFFFAOYSA-N    		 c1cc(ccc1c2cc([nH]n2)Nc3ccc(cc3)O)O; Oc1
    ccc(Nc2[nH]nc(c2)c3ccc(O)cc3)cc1; c1(ccc
    (cc1)O)Nc2cc(nn2)c3ccc(cc3)O    		 4-{5-[(4-hydroxyphenyl)amino]-1H-pyrazol-3-yl}phenol
    7702
    69U
    CHEMBL3805279
    ZINC000584904956    		 1 C22 H19 N3 O3 InChI=1S/C22H19N3O3/c26-1
    7-7-1-14(2-8-17)13-23-22-
    20(15-3-9-18(27)10-4-15)2
    1(24-25-22)16-5-11-19(28)
    12-6-16/h1-12,26-28H,13H2
    ,(H2,23,24,25);
    YRRFETZFOOWFGO-UHFFFAOYSA-N    		 c1cc(ccc1CNc2c(c(n[nH]2)c3ccc(cc3)O)c4cc
    c(cc4)O)O; Oc1ccc(CNc2[nH]nc(c3ccc(O)cc3
    )c2c4ccc(O)cc4)cc1; C(Nc1nnc(c1c2ccc(cc2
    )O)c3ccc(cc3)O)c4ccc(cc4)O    		 4,4'-(5-{[(4-hydroxyphenyl)methyl]amino}-1H-pyrazole-3,4-diyl)diphenol
    7703
    69V
    CHEMBL3770889
    ZINC000584904669    		 4 C25 H25 N7 O3 S2 InChI=1S/C25H25N7O3S2/c33
    -20(15-17-7-3-1-4-8-17)26
    -22-28-30-24(36-22)32-13-
    11-19(12-14-32)35-25-31-2
    9-23(37-25)27-21(34)16-18
    -9-5-2-6-10-18/h1-10,19H,
    11-16H2,(H,26,28,33)(H,27
    ,29,34);
    BAGWZESOKRULGY-UHFFFAOYSA-N    		 O=C(Cc1ccccc1)Nc2sc(OC3CCN(CC3)c4sc(NC(=
    O)Cc5ccccc5)nn4)nn2; N(c4nnc(OC1CCN(CC1)
    c3nnc(NC(=O)Cc2ccccc2)s3)s4)C(Cc5ccccc5)
    =O; c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(CC3)
    Oc4nnc(s4)NC(=O)Cc5ccccc5    		 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
    7704
    69W
    CHEMBL3806191
    ZINC000584904926    		 2 C15 H14 N4 InChI=1S/C15H14N4/c16-13-
    6-2-4-11(8-13)10-3-1-5-12
    (7-10)14-9-18-19-15(14)17
    /h1-9H,16H2,(H3,17,18,19);
    XJQYSQDWCYFLKB-UHFFFAOYSA-N    		 c1cc(cc(c1)c2cn[nH]c2N)c3cccc(c3)N; Nc1c
    ccc(c1)c2cccc(c2)c3cn[nH]c3N; Nc1cccc(c1
    )c2cc(ccc2)c3c(N)nnc3    		 4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-5-amine
    7705
    69X
    ZINC000098209634    		 2 C19 H23 N6 O9 P InChI=1S/C19H23N6O9P/c20-
    11(5-9-1-3-10(26)4-2-9)19
    (29)34-35(30,31)32-6-12-1
    4(27)15(28)18(33-12)25-8-
    24-13-16(21)22-7-23-17(13
    )25/h1-4,7-8,11-12,14-15,
    18,26-28H,5-6,20H2,(H,30,
    31)(H2,21,22,23)/t11-,12+
    ,14+,15+,18+/m0/s1;
    NFCVQVDMLQEZAK-URQYDQELSA-N    		 N[C@@H](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[
    C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)n
    cnc34; c1cc(ccc1CC(C(=O)OP(=O)(O)OCC2C(C
    (C(O2)n3cnc4c3ncnc4N)O)O)N)O; c1cc(ccc1C
    [C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H
    ]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O; Oc1c
    cc(cc1)CC(N)C(=O)OP(=O)(O)OCC1OC(n2cnc3c
    (N)ncnc32)C(O)C1O; N[CH](Cc1ccc(O)cc1)C(
    =O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O
    )n3cnc4c(N)ncnc34    		 5'-O-[(S)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine
    7706
    69Y
    CHEMBL5204956    		 4 C17 H19 F3 N2 O2 InChI=1S/C17H19F3N2O2/c18
    -17(19,20)7-6-15(23)22-10
    -8-16(9-11-22)12-14(21-24
    -16)13-4-2-1-3-5-13/h1-5H
    ,6-12H2;
    IBVDSAFESRHIBV-UHFFFAOYSA-N    		 C2(=NOC1(CCN(C(=O)CCC(F)(F)F)CC1)C2)c3cc
    ccc3; c1ccc(cc1)C2=NOC3(C2)CCN(CC3)C(=O)
    CCC(F)(F)F; FC(F)(F)CCC(=O)N1CCC2(CC1)CC
    (=NO2)c3ccccc3    		 4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one
    7707
    69Z
    CHEMBL3938208
    ZINC000210697593    		 1 C16 H15 Cl N4 O S InChI=1S/C16H15ClN4OS/c1-
    10-18-9-14-21(10)19-15(23
    -14)16(22)20-8-2-3-13(20)
    11-4-6-12(17)7-5-11/h4-7,
    9,13H,2-3,8H2,1H3/t13-/m0
    /s1;
    SAVNWXMDAMFANR-ZDUSSCGKSA-N    		 Cc1ncc2n1nc(s2)C(=O)N3CCCC3c4ccc(cc4)Cl;
    c1(ccc(cc1)C2CCCN2C(c3sc4n(n3)c(C)nc4)=
    O)Cl; Cc1ncc2n1nc(s2)C(=O)N3CCC[C@H]3c4c
    cc(cc4)Cl; Cc1ncc2sc(nn12)C(=O)N3CCC[CH]
    3c4ccc(Cl)cc4; Cc1ncc2sc(nn12)C(=O)N3CCC
    [C@H]3c4ccc(Cl)cc4    		 [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](5-methylimidazo[5,1-b][1,3,4]thiadiazol-2-yl)methanone
    7708
    6A0
    ZINC000168694063    		 0 C8 H16 N2 O4 InChI=1S/C8H16N2O4/c9-6(8
    (12)13)4-2-1-3-5-7(11)10-
    14/h6,14H,1-5,9H2,(H,10,1
    1)(H,12,13)/t6-/m0/s1;
    RDQUMSJVLRPKKZ-LURJTMIESA-N    		 N[CH](CCCCCC(=O)NO)C(O)=O; N[C@@H](CCCCC
    C(=O)NO)C(O)=O; C(CCC(C(=O)O)N)CCC(=O)NO
    ; C(CC[C@@H](C(=O)O)N)CCC(=O)NO; NC(C(O)
    =O)CCCCCC(NO)=O    		 (2S)-2-amino-8-(hydroxyamino)-8-oxooctanoic acid
    7709
    6A1
    ZINC000095920599    		 4 C19 H25 N4 O3 InChI=1S/C19H24N4O3/c1-23
    (2,25)9-8-20-14-5-6-15-18
    -17(14)19(24)13-10-12(26-
    3)4-7-16(13)22(18)11-21-1
    5/h4,7,10-11,14,20,25H,5-
    6,8-9H2,1-3H3/p+1/t14-/m0
    /s1;
    VTPADFJSUDVABF-AWEZNQCLSA-O    		 COc1ccc2n3cnc4CC[CH](NCC[N+](C)(C)O)c(c(
    O)c2c1)c34; C[N+](C)(CCNC1CCc2c3c1c(c4cc
    (ccc4n3cn2)OC)O)O; COc1ccc2n3cnc4CC[C@H]
    (NCC[N+](C)(C)O)c(c(O)c2c1)c34; n2c4c3c(
    c(O)c1cc(OC)ccc1n3c2)C(NCC[N+](O)(C)C)CC
    4    		 hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium
    7710
    6A4    		 7 C17 H32 O4 P S2 InChI=1S/C17H33O4PS2/c1-2
    -3-4-5-6-7-8-9-10-11-12-1
    3-17(18)19-14-16-15-20-22
    (23,24)21-16/h16H,2-15H2,
    1H3,(H,23,24)/p-1/t16-/m0
    /s1;
    PXJKEDDZAWQNJX-INIZCTEOSA-M    		 CCCCCCCCCCCCCC(=O)OC[C@H]1CO[P]([S-])(=S
    )O1; CCCCCCCCCCCCCC(=O)OCC1COP(=S)(O1)[S
    -]; CCCCCCCCCCCCCC(=O)OC[CH]1CO[P]([S-])
    (=S)O1; S=P1(OCC(O1)COC(CCCCCCCCCCCCC)=O
    )[S-]; CCCCCCCCCCCCCC(=O)OC[C@H]1COP(=S)
    (O1)[S-]    		 (4S)-2-sulfanylidene-4-[(tetradecanoyloxy)methyl]-1,3,2lambda~5~-dioxaphospholane-2-thiolate
    7711
    6A5
    CHEMBL1214943
    ZINC000034661498    		 2 C19 H19 Cl2 N5 O2 InChI=1S/C19H19Cl2N5O2/c1
    -11-14(9-22)17(13-3-2-12(
    20)8-15(13)21)26-10-16(24
    -19(26)23-11)18(27)25-4-6
    -28-7-5-25/h2-3,8,10H,4-7
    ,9,22H2,1H3;
    MNRQGIJBOGTUFQ-UHFFFAOYSA-N    		 O=C(c2nc3nc(c(c(c1ccc(Cl)cc1Cl)n3c2)CN)C
    )N4CCOCC4; Cc1c(c(n2cc(nc2n1)C(=O)N3CCOC
    C3)c4ccc(cc4Cl)Cl)CN; Cc1nc2nc(cn2c(c1CN
    )c3ccc(Cl)cc3Cl)C(=O)N4CCOCC4    		 Sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl)(morpholino)methanone;
    1-[5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyrimidin-6-yl]methanamine;
    6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyrimidin-4-ium-1-ide
    7712
    6A6
    CHEMBL3984494
    ZINC000584904889    		 1 C19 H19 F N4 O InChI=1S/C19H19FN4O/c20-1
    4-7-4-12(5-8-14)17-3-1-2-
    10-24(17)19(25)13-6-9-16-
    15(11-13)18(21)23-22-16/h
    4-9,11,17H,1-3,10H2,(H3,2
    1,22,23)/t17-/m0/s1;
    VXYMGUGNDZARSZ-KRWDZBQOSA-N    		 Nc1n[nH]c2ccc(cc12)C(=O)N3CCCC[C@H]3c4cc
    c(F)cc4; c1cc(ccc1C2CCCCN2C(=O)c3ccc4c(c
    3)c(n[nH]4)N)F; Nc1n[nH]c2ccc(cc12)C(=O)
    N3CCCC[CH]3c4ccc(F)cc4; c1cc(ccc1[C@@H]2
    CCCCN2C(=O)c3ccc4c(c3)c(n[nH]4)N)F; c4(c
    cc(C3N(C(c1ccc2c(c1)c(nn2)N)=O)CCCC3)cc4
    )F    		 (3-amino-1H-indazol-5-yl)[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methanone
    7713
    6A7
    CHEMBL3903492    		 1 C18 H17 Cl N4 O InChI=1S/C18H17ClN4O/c1-1
    1-15-9-13(10-20-17(15)22-
    21-11)18(24)23-8-2-3-16(2
    3)12-4-6-14(19)7-5-12/h4-
    7,9-10,16H,2-3,8H2,1H3,(H
    ,20,21,22)/t16-/m0/s1;
    ODRITQGYYWHQGM-INIZCTEOSA-N    		 Cc1n[nH]c2ncc(cc12)C(=O)N3CCC[C@H]3c4ccc
    (Cl)cc4; Cc1c2cc(cnc2[nH]n1)C(=O)N3CCCC3
    c4ccc(cc4)Cl; Cc1c2cc(cnc2[nH]n1)C(=O)N3
    CCC[C@H]3c4ccc(cc4)Cl; Cc1n[nH]c2ncc(cc1
    2)C(=O)N3CCC[CH]3c4ccc(Cl)cc4; c1(Cl)ccc
    (cc1)C2N(CCC2)C(c4cc3c(C)nnc3nc4)=O    		 [(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl](3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
    7714
    6A8
    ZINC000584904851    		 3 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)26-36-16-20(15-3
    3)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)/t20-,21-,22-/m0/s1;
    UBPZINWFQYNJIA-FKBYEOEOSA-N    		 NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N[CH](
    CCCNC(N)=N)B3OC[CH](CO)O3)cc1; O=C(NC(Cc
    1ccc(cc1)CN)C(NC(B2OC(CO)CO2)CCCN/C(N)=N
    )=O)c3ccccc3; [H]/N=C(\N)/NCCC[C@@H](B1O
    C[C@@H](O1)CO)NC(=O)[C@H](Cc2ccc(cc2)CN)
    NC(=O)c3ccccc3; NCc1ccc(C[C@H](NC(=O)c2c
    cccc2)C(=O)N[C@@H](CCCNC(N)=N)B3OC[C@H](
    CO)O3)cc1; B1(OCC(O1)CO)C(CCCNC(=N)N)NC(
    =O)C(Cc2ccc(cc2)CN)NC(=O)c3ccccc3    		 ((R)-1-((S)-3-(4-(aminomethyl)phenyl)-2-benzamidopropaneamido)-4-guanidinobutyl)boronic acid, cyclic double ester with glycerol
    7715
    6A9
    CHEMBL4534211
    DB17804
    ZINC000137899614    		 7 C16 H33 N O5 InChI=1S/C16H33NO5/c1-22-
    10-8-6-4-2-3-5-7-9-17-11-
    14(19)16(21)15(20)13(17)1
    2-18/h13-16,18-21H,2-12H2
    ,1H3/t13-,14+,15-,16-/m1/
    s1;
    TYTARGBBJQKLAJ-QKPAOTATSA-N    		 COCCCCCCCCCN1C[CH](O)[CH](O)[CH](O)[CH]1
    CO; COCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H]
    (O)[C@H]1CO; COCCCCCCCCCN1C[C@@H]([C@H](
    [C@@H]([C@H]1CO)O)O)O; C(CCCCCN1CC(C(C(C
    1CO)O)O)O)CCCOC; COCCCCCCCCCN1CC(C(C(C1C
    O)O)O)O    		 N-9'-methoxynonyl-1-deoxynojirimycin
    7716
    6AB    		 0 C7 H7 N O2 InChI=1/C7H7NO2/c8-6-4-2-
    1-3-5(6)7(9)10/h1-4H,8H2,
    (H,9,10)/f/h9H;
    RWZYAGGXGHYGMB-BGGKNDAXCO    		 Nc1ccccc1C(O)=O; O=C(O)c1ccccc1N; c1ccc(
    c(c1)C(=O)O)N    		 6-AMINOBENZOIC ACID
    7717
    6AC
    CHEMBL445612
    ZINC000000901212    		 0 C3 H3 N InChI=1S/C3H3N/c1-2-3-4/h
    2H,1H2;
    NLHHRLWOUZZQLW-UHFFFAOYSA-N    		 N#C\C=C; C=CC#N prop-2-enenitrile;
    Acrylonitrile
    7718
    6AD
    CHEMBL435402
    ZINC000003995387    		 3 C11 H17 N5 O10 P2 S InChI=1S/C11H17N5O10P2S/c
    1-29-11-14-8(12)5-9(15-11
    )16(3-13-5)10-7(18)6(17)4
    (25-10)2-24-28(22,23)26-2
    7(19,20)21/h3-4,6-7,10,17
    -18H,2H2,1H3,(H,22,23)(H2
    ,12,14,15)(H2,19,20,21)/t
    4-,6-,7-,10-/m1/s1;
    WLMZTKAZJUWXCB-KQYNXXCUSA-N    		 CSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](
    [C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N; CSc
    1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP
    (=O)(O)O)O)O)N; O=P(O)(O)OP(=O)(O)OCC3OC
    (n2cnc1c(nc(SC)nc12)N)C(O)C3O; CSc1nc(N)
    c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=
    O)[CH](O)[CH]3O)c2n1; CSc1nc(N)c2ncn([C@
    @H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@
    H](O)[C@H]3O)c2n1    		 2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate);
    2-methylthio-adenosine-5'-diphosphate
    7719
    6AE
    ZINC000584904674    		 1 C14 H19 N5 O3 S InChI=1S/C14H19N5O3S/c1-9
    (10(2)20)17-13-7-8-16-14(
    19-13)18-11-3-5-12(6-4-11
    )23(15,21)22/h3-10,20H,1-
    2H3,(H2,15,21,22)(H2,16,1
    7,18,19)/t9-,10-/m1/s1;
    BOQCFLZSDDGZTL-NXEZZACHSA-N    		 c2(S(N)(=O)=O)ccc(Nc1nc(ccn1)NC(C(C)O)C)
    cc2; CC(C(C)O)Nc1ccnc(n1)Nc2ccc(cc2)S(=O
    )(=O)N; C[C@H]([C@@H](C)O)Nc1ccnc(n1)Nc2
    ccc(cc2)S(=O)(=O)N; C[CH](O)[CH](C)Nc1cc
    nc(Nc2ccc(cc2)[S](N)(=O)=O)n1; C[C@@H](O
    )[C@@H](C)Nc1ccnc(Nc2ccc(cc2)[S](N)(=O)=
    O)n1    		 4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide
    7720
    6AF
    ZINC000142714579    		 1 C17 H21 Br N4 O3 S InChI=1S/C17H21BrN4O3S/c1
    -10(23)11(2)25-16-15(18)9
    -20-17(22-16)21-12-3-5-13
    (6-4-12)26(19,24)14-7-8-1
    4/h3-6,9-11,14,19,23H,7-8
    H2,1-2H3,(H,20,21,22)/t10
    -,11-,26+/m1/s1;
    FTQAAMOHZPWVFX-KDHKCVMQSA-N    		 C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)[S@]
    (=N)(=O)C3CC3)ncc1Br; c3(Nc1ccc(cc1)S(C2
    CC2)(=O)=N)nc(c(cn3)Br)OC(C(O)C)C; C[C@H
    ]([C@@H](C)Oc1c(cnc(n1)Nc2ccc(cc2)S(=N)(
    =O)C3CC3)Br)O; C[CH](O)[CH](C)Oc1nc(Nc2c
    cc(cc2)[S](=N)(=O)C3CC3)ncc1Br; CC(C(C)O
    c1c(cnc(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)Br)
    O    		 (2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol
    7721
    6AH
    ZINC000001592422    		 2 C6 H15 N O InChI=1S/C6H15NO/c7-5-3-1
    -2-4-6-8/h8H,1-7H2;
    SUTWPJHCRAITLU-UHFFFAOYSA-N    		 C(CCCO)CCN; OCCCCCCN; NCCCCCCO 6-aminohexan-1-ol
    7722
    6AI
    CHEMBL594707
    ZINC000004353646    		 1 C7 H7 N3 InChI=1S/C7H7N3/c8-6-2-1-
    5-4-9-10-7(5)3-6/h1-4H,8H
    2,(H,9,10);
    KEJFADGISRFLFO-UHFFFAOYSA-N    		 c1cc2cn[nH]c2cc1N; Nc1ccc2cn[nH]c2c1; n2
    cc1ccc(cc1n2)N    		 1H-indazol-6-amine
    7723
    6AJ
    CHEMBL3687984
    ZINC000147191211    		 2 C21 H21 F N8 O2 InChI=1S/C21H21FN8O2/c1-2
    7-16(31)11-30-19(32)17-18
    (25-20(27)30)26-21(28-6-2
    -3-15(24)10-28)29(17)9-13
    -7-14(22)5-4-12(13)8-23/h
    4-5,7,15H,2-3,6,9-11,24H2
    ,1H3/t15-/m1/s1;
    KMOYVYIQCXEQDG-OAHLLOKOSA-N    		 CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc
    3N=C12)N5CCC[CH](N)C5; CN1C(=O)CN2C1=Nc3
    c(n(c(n3)N4CCC[C@H](C4)N)Cc5cc(ccc5C#N)F
    )C2=O; c1(c(ccc(c1)F)C#N)Cn4c3C(N2C(N(C(
    =O)C2)C)=Nc3nc4N5CC(CCC5)N)=O; CN1C(=O)C
    N2C1=Nc3c(n(c(n3)N4CCCC(C4)N)Cc5cc(ccc5C
    #N)F)C2=O; CN1C(=O)CN2C(=O)c3n(Cc4cc(F)c
    cc4C#N)c(nc3N=C12)N5CCC[C@@H](N)C5    		 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile
    7724
    6AK
    CHEMBL4086356
    ZINC000584904670    		 35 C39 H39 Cl2 N5 O4 InChI=1S/C39H39Cl2N5O4/c1
    -21-17-26(18-22(2)35(21)4
    1)50-16-7-9-27-28-10-11-3
    0(40)34(33-23(3)42-44(6)2
    4(33)4)36(28)46-14-8-13-4
    5(38(47)37(27)46)32-20-25
    (39(48)49)19-31-29(32)12-
    15-43(31)5/h10-12,15,17-2
    0H,7-9,13-14,16H2,1-6H3,(
    H,48,49);
    BDINUPBROUJUMH-UHFFFAOYSA-N    		 C1CCN(C(c4n1c3c(c2c(n(C)nc2C)C)c(Cl)ccc3
    c4CCCOc5cc(c(c(c5)C)Cl)C)=O)c6cc(cc7c6cc
    n7C)C(O)=O; Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(
    c(c3n4c2C(=O)N(CCC4)c5cc(cc6c5ccn6C)C(=O
    )O)c7c(nn(c7C)C)C)Cl; Cn1ccc2c1cc(cc2N3C
    CCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6cc
    c(Cl)c(c46)c7c(C)nn(C)c7C)C(O)=O    		 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid
    7725
    6AL
    CHEMBL4082389
    ZINC000584904755    		 4 C33 H32 Cl2 N4 O4 InChI=1S/C33H32Cl2N4O4/c1
    -17-14-23(15-18(2)29(17)3
    5)43-13-7-10-24-25-11-12-
    26(34)28(27-19(3)38-39(5)
    20(27)4)30(25)37-31(24)32
    (40)36-22-9-6-8-21(16-22)
    33(41)42/h6,8-9,11-12,14-
    16,37H,7,10,13H2,1-5H3,(H
    ,36,40)(H,41,42);
    ODMWLLDLJAHWIY-UHFFFAOYSA-N    		 Cn1nc(C)c(c1C)c2c(Cl)ccc3c(CCCOc4cc(C)c(
    Cl)c(C)c4)c([nH]c23)C(=O)Nc5cccc(c5)C(O)
    =O; Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3[nH]
    c2C(=O)Nc4cccc(c4)C(=O)O)c5c(nn(c5C)C)C)
    Cl; c5cc(C(O)=O)cc(NC(c3c(CCCOc1cc(C)c(c
    (C)c1)Cl)c2ccc(Cl)c(c2n3)c4c(C)n(C)nc4C)
    =O)c5    		 3-({6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carbonyl}amino)benzoic acid
    7726
    6AM
    ZINC000017968769    		 5 C3 H5 N5 O InChI=1S/C3H5N5O/c4-1-6-2
    (5)8-3(9)7-1/h(H5,4,5,6,7
    ,8,9);
    MASBWURJQFFLOO-UHFFFAOYSA-N    		 Oc1nc(nc(n1)N)N; c1(nc(nc(n1)O)N)N; Nc1n
    c(N)nc(O)n1    		 4,6-diamino-1,3,5-triazin-2-ol;
    Ammeline
    7727
    6AN
    ZINC000058638341    		 1 C16 H13 N O3 S InChI=1S/C16H13NO3S/c18-2
    1(19,20)16-9-7-12-10-15(8
    -6-13(12)11-16)17-14-4-2-
    1-3-5-14/h2-11H,1H2,(H,18
    ,19,20);
    WXUMRSOAQINBNG-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc2cc(ccc2c1)N=C3C=CCC=C3
    ; c1cc(cc2c1cc(cc2)S(=O)(=O)O)N=C3C=CCC=
    C3; O=S(=O)(O)c3ccc2cc(\N=C1/C=CCC=C1)cc
    c2c3    		 6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2-SULFONATE;
    2-ANILINONAPHTHALENE-6-SULFONIC ACID
    7728
    6AO    		 5 C19 H23 N3 O InChI=1S/C19H23N3O/c1-2-1
    8(21)19(23)22-17(13-20)12
    -14-8-10-16(11-9-14)15-6-
    4-3-5-7-15/h3-11,13,17-18
    ,20H,2,12,21H2,1H3,(H,22,
    23)/b20-13+/t17-,18-/m0/s
    1;
    ZXBGAEQZJOOPGZ-XYLSPAALSA-N    		 CC[CH](N)C(=O)N[CH](Cc1ccc(cc1)c2ccccc2)
    C=N; O=C(NC(C=[N@H])Cc1ccc(cc1)c2ccccc2)
    C(N)CC; [H]/N=C/[C@H](Cc1ccc(cc1)c2ccccc
    2)NC(=O)[C@H](CC)N; CC[C@H](N)C(=O)N[C@@
    H](Cc1ccc(cc1)c2ccccc2)C=N; CCC(C(=O)NC(
    Cc1ccc(cc1)c2ccccc2)C=N)N    		 (2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide
    7729
    6AP
    CHEMBL388596
    ZINC000007486121    		 1 C5 H6 N6 InChI=1S/C5H6N6/c6-3-2-4(
    9-1-8-2)11-5(7)10-3/h1H,(
    H5,6,7,8,9,10,11);
    MSSXOMSJDRHRMC-UHFFFAOYSA-N    		 n1c(c2ncnc2nc1N)N; c1[nH]c2c(n1)c(nc(n2)
    N)N; Nc1nc(N)c2nc[nH]c2n1    		 9H-PURINE-2,6-DIAMINE;
    2,6-DIAMINOPURINE
    7730
    6AQ
    CHEMBL14216
    ZINC000002528152    		 1 C9 H7 F N2 InChI=1S/C9H7FN2/c10-8-1-
    3-9(4-2-8)12-6-5-11-7-12/
    h1-7H;
    KKKSMWMXKUAZHK-UHFFFAOYSA-N    		 c1cc(ccc1n2ccnc2)F; c2ncn(c1ccc(F)cc1)c2
    ; Fc1ccc(cc1)n2ccnc2    		 1-(4-fluorophenyl)-1H-imidazole
    7731
    6AR
    ZINC000002528151    		 1 C9 H7 Br N2 InChI=1S/C9H7BrN2/c10-8-1
    -3-9(4-2-8)12-6-5-11-7-12
    /h1-7H;
    SERULNRLZWOYPK-UHFFFAOYSA-N    		 Brc1ccc(cc1)n2ccnc2; c1cc(ccc1n2ccnc2)Br 1-(4-bromophenyl)-1H-imidazole
    7732
    6AS    		 1 C21 H32 O4 S InChI=1S/C21H32O4S/c1-6-7
    -8-9-12-26-19-16(3)21(25,
    20(4,5)14-17(19)22)11-10-
    15(2)13-18(23)24/h10-11,1
    3,25H,6-9,12,14H2,1-5H3,(
    H,23,24)/b11-10+,15-13-/t
    21-/m1/s1;
    AOFXVHRNNSAVEA-IHZHKDPYSA-N    		 CCCCCCSC1=C(C(C(CC1=O)(C)C)(C=CC(=CC(=O)
    O)C)O)C; CCCCCCSC1=C([C@@](C(CC1=O)(C)C)
    (/C=C/C(=C\C(=O)O)/C)O)C; O=C(O)\C=C(/C=
    C/C1(O)C(=C(SCCCCCC)C(=O)CC1(C)C)C)C; CC
    CCCCSC1=C(C)[C@](O)(\C=C\C(C)=C/C(O)=O)C
    (C)(C)CC1=O; CCCCCCSC1=C(C)[C](O)(C=CC(C
    )=CC(O)=O)C(C)(C)CC1=O    		 (2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
    7733
    6AT
    CHEMBL336208
    ZINC000003995334    		 3 C11 H18 N5 O13 P3 S InChI=1S/C11H18N5O13P3S/c
    1-33-11-14-8(12)5-9(15-11
    )16(3-13-5)10-7(18)6(17)4
    (27-10)2-26-31(22,23)29-3
    2(24,25)28-30(19,20)21/h3
    -4,6-7,10,17-18H,2H2,1H3,
    (H,22,23)(H,24,25)(H2,12,
    14,15)(H2,19,20,21)/t4-,6
    -,7-,10-/m1/s1;
    XNOBOKJVOTYSJV-KQYNXXCUSA-N    		 CSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](
    [C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
    )O)N; CSc1nc(N)c2ncn([CH]3O[CH](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3
    O)c2n1; CSc1nc(c2c(n1)n(cn2)C3C(C(C(O3)C
    OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N; CSc1
    nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2
    n1; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2
    cnc1c(nc(SC)nc12)N)C(O)C3O    		 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate);
    2-methylthio-adenosine-5'-triphosphate
    7734
    6AU
    ZINC000058638381    		 4 C11 H15 N2 O10 P InChI=1S/C11H15N2O10P/c1-
    4(14)5-2-7(15)12-11(18)13
    (5)10-9(17)8(16)6(23-10)3
    -22-24(19,20)21/h2,6,8-10
    ,16-17H,3H2,1H3,(H,12,15,
    18)(H2,19,20,21)/t6-,8-,9
    -,10-/m1/s1;
    DGRKHSCAMDBXTC-PEBGCTIMSA-N    		 CC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@H]2O; O=C(C=1N(C(
    =O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O)C;
    CC(=O)C1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(=
    O)(O)O)O)O; CC(=O)C1=CC(=O)NC(=O)N1[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O;
    CC(=O)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P]
    (O)(O)=O)[CH](O)[CH]2O    		 6-acetyluridine 5'-phosphate
    7735
    6AV
    ZINC000012357649    		 1 C9 H8 Cl N3 InChI=1S/C9H8ClN3/c10-7-1
    -2-9(8(11)5-7)13-4-3-12-6
    -13/h1-6H,11H2;
    NXMIFEKRFFTKOE-UHFFFAOYSA-N    		 n2(c1ccc(Cl)cc1N)ccnc2; c1cc(c(cc1Cl)N)n
    2ccnc2; Nc1cc(Cl)ccc1n2ccnc2    		 5-chloro-2-(1H-imidazol-1-yl)aniline
    7736
    6AW
    ZINC000098208541    		 1 C25 H40 N6 O5 S2 InChI=1S/C25H40N6O5S2/c1-
    6-17(8-9-18(7-2)29-25(35)
    36-13-20-10-26-15-38-20)2
    7-22(33)21(12-32)30-24(34
    )31(5)11-19-14-37-23(28-1
    9)16(3)4/h10,14-18,21,32H
    ,6-9,11-13H2,1-5H3,(H,27,
    33)(H,29,35)(H,30,34)/t17
    -,18-,21-/m0/s1;
    SUQJOWRIFVHNKN-WFXMLNOXSA-N    		 O=C(OCc1scnc1)NC(CC)CCC(NC(=O)C(NC(=O)N(
    Cc2nc(sc2)C(C)C)C)CO)CC; CC[C@@H](CC[C@H
    ](CC)NC(=O)OCc1cncs1)NC(=O)[C@H](CO)NC(=
    O)N(C)Cc2csc(n2)C(C)C; CC[CH](CC[CH](CC)
    NC(=O)[CH](CO)NC(=O)N(C)Cc1csc(n1)C(C)C)
    NC(=O)OCc2scnc2; CC[C@@H](CC[C@H](CC)NC(
    =O)[C@H](CO)NC(=O)N(C)Cc1csc(n1)C(C)C)NC
    (=O)OCc2scnc2; CCC(CCC(CC)NC(=O)OCc1cncs
    1)NC(=O)C(CO)NC(=O)N(C)Cc2csc(n2)C(C)C    		 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate
    7737
    6AX
    ZINC000008655121    		 1 C9 H8 Cl N3 O InChI=1S/C9H8ClN3O/c10-7-
    3-1-6(2-4-7)5-8-12-13-9(1
    1)14-8/h1-4H,5H2,(H2,11,1
    3);
    CSYAPQQQRVPGKN-UHFFFAOYSA-N    		 Nc1oc(Cc2ccc(Cl)cc2)nn1; c1cc(ccc1Cc2nnc
    (o2)N)Cl; c2(Cl)ccc(Cc1nnc(N)o1)cc2    		 5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-amine
    7738
    6AY
    CHEMBL1592555
    ZINC000001577353    		 1 C13 H12 Cl N5 InChI=1S/C13H12ClN5/c1-19
    -13-11(7-18-19)12(16-8-17
    -13)15-6-9-2-4-10(14)5-3-
    9/h2-5,7-8H,6H2,1H3,(H,15
    ,16,17);
    JMHQWHUUDRUTPU-UHFFFAOYSA-N    		 Cn1c2c(cn1)c(ncn2)NCc3ccc(cc3)Cl; Cn1ncc
    2c(NCc3ccc(Cl)cc3)ncnc12; c1cc(Cl)ccc1CN
    c2c3c(ncn2)n(C)nc3    		 N-[(4-chlorophenyl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    7739
    6AZ
    CHEMBL463623
    ZINC000014975887    		 4 C9 H12 N5 O9 P InChI=1S/C9H12N5O9P/c10-1
    3-12-4-1-5(15)11-9(18)14(
    4)8-7(17)6(16)3(23-8)2-22
    -24(19,20)21/h1,3,6-8,16-
    17H,2H2,(H,11,15,18)(H2,1
    9,20,21)/t3-,6-,7-,8-/m1/
    s1;
    GBBWDDPNGBRVEX-YXZULKJRSA-N    		 C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O)N=[N+]=[N-]; O[C@H]1[C@@H](O)[C@@H]
    (O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2
    N=[N+]=[N-]; O[CH]1[CH](O)[CH](O[CH]1CO[
    P](O)(O)=O)N2C(=O)NC(=O)C=C2N=[N+]=[N-];
    [N-]=[N+]=N\C=1N(C(=O)NC(=O)C=1)C2OC(C(
    O)C2O)COP(=O)(O)O; C1=C(N(C(=O)NC1=O)[C@
    H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)
    O)N=[N+]=[N-]    		 6-azidouridine 5'-(dihydrogen phosphate);
    6-AZIDO-UMP
    7740
    6B0
    ZINC000000403414    		 1 C7 H6 Cl2 O InChI=1S/C7H6Cl2O/c8-6-3-
    1-2-5(4-10)7(6)9/h1-3,10H
    ,4H2;
    STVBVTWXWZMRPZ-UHFFFAOYSA-N    		 OCc1cccc(Cl)c1Cl; c1cc(c(c(c1)Cl)Cl)CO (2,3-dichlorophenyl)methanol
    7741
    6B1
    ZINC000011735014    		 1 C8 H6 Cl2 N2 O InChI=1S/C8H6Cl2N2O/c9-4-
    1-6-7(2-5(4)10)12-8(3-13)
    11-6/h1-2,13H,3H2,(H,11,1
    2);
    GOUGSJWBRLTBDO-UHFFFAOYSA-N    		 c2(cc1nc(nc1cc2Cl)CO)Cl; c1c2c(cc(c1Cl)C
    l)nc([nH]2)CO; OCc1[nH]c2cc(Cl)c(Cl)cc2n
    1    		 (5,6-dichloro-1H-benzimidazol-2-yl)methanol
    7742
    6B2
    CHEMBL3753082
    ZINC000514251193    		 2 C26 H30 Cl N3 O4 S InChI=1S/C26H30ClN3O4S/c1
    -16(2)15-35(33,34)28-22-1
    1-12-24(31)30(26(22)18-5-
    7-19(27)8-6-18)20-9-10-21
    -17(3)13-25(32)29(4)23(21
    )14-20/h5-10,13-14,16,22,
    26,28H,11-12,15H2,1-4H3/t
    22-,26+/m0/s1;
    LVDRREOUMKACNJ-BKMJKUGQSA-N    		 CC(C)C[S](=O)(=O)N[C@H]1CCC(=O)N([C@@H]1
    c2ccc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C;
    CC(C)C[S](=O)(=O)N[CH]1CCC(=O)N([CH]1c2c
    cc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C; CC1
    =CC(=O)N(c2c1ccc(c2)N3C(C(CCC3=O)NS(=O)(
    =O)CC(C)C)c4ccc(cc4)Cl)C; CC1=CC(=O)N(c2
    c1ccc(c2)N3[C@@H]([C@H](CCC3=O)NS(=O)(=O
    )CC(C)C)c4ccc(cc4)Cl)C; CC1=CC(=O)N(C)c2
    c1ccc(c2)N3C(=O)CCC(C3c4ccc(Cl)cc4)NS(=O
    )(=O)CC(C)C    		 N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide
    7743
    6B3
    CHEMBL1172911
    ZINC000008582204    		 2 C27 H18 N2 O4 InChI=1S/C27H18N2O4/c30-2
    5(21-10-4-1-7-17(21)18-8-
    3-6-12-23(18)27(32)33)28-
    16-13-14-20-19-9-2-5-11-2
    2(19)26(31)29-24(20)15-16
    /h1-15H,(H,28,30)(H,29,31
    )(H,32,33);
    MWPPELUBOBZLKD-UHFFFAOYSA-N    		 OC(=O)c1ccccc1c2ccccc2C(=O)Nc3ccc4c(NC(=
    O)c5ccccc45)c3; c1ccc2c(c1)-c3ccc(cc3NC2
    =O)NC(=O)c4ccccc4c5ccccc5C(=O)O; c21cccc
    c1C(Nc3c2ccc(c3)NC(c4ccccc4c5c(cccc5)C(O
    )=O)=O)=O    		 2'-[(6-oxo-5,6-dihydrophenanthridin-3-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid
    7744
    6B4
    CHEMBL3798755
    ZINC000098208542    		 1 C21 H26 N4 O2 S InChI=1S/C21H26N4O2S/c1-2
    8-19-7-3-2-5-17(19)18-6-4
    -12-25(18)20(26)14-24-21(
    27)23-13-15-8-10-16(22)11
    -9-15/h2-3,5,7-11,18H,4,6
    ,12-14,22H2,1H3,(H2,23,24
    ,27)/t18-/m1/s1;
    BWOIOAFNMATNEP-GOSISDBHSA-N    		 O=C(N2C(c1c(SC)cccc1)CCC2)CNC(=O)NCc3ccc
    (N)cc3; CSc1ccccc1C2CCCN2C(=O)CNC(=O)NCc
    3ccc(cc3)N; CSc1ccccc1[CH]2CCCN2C(=O)CNC
    (=O)NCc3ccc(N)cc3; CSc1ccccc1[C@H]2CCCN2
    C(=O)CNC(=O)NCc3ccc(N)cc3; CSc1ccccc1[C@
    H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N    		 1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea
    7745
    6B5
    CHEMBL183745
    ZINC000014813714    		 2 C16 H12 O6 InChI=1S/C16H12O6/c1-21-9
    -5-12(19)16-13(20)7-14(22
    -15(16)6-9)8-2-3-10(17)11
    (18)4-8/h2-7,17-19H,1H3;
    RRRSSAVLTCVNIQ-UHFFFAOYSA-N    		 COc1cc(c2c(c1)OC(=CC2=O)c3ccc(c(c3)O)O)O
    ; c3cc(C=1Oc2c(C(=O)C=1)c(cc(c2)OC)O)cc(
    c3O)O; COc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O
    )c(O)c3    		 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-1-chromen-4-one;
    7,8-DIMETHYLALLOXAZINE;
    6,7-DIMETHYLALLOXAZINE
    7746
    6B6    		 1 H4 O4 Pt InChI=1S/4H2O.Pt/h4*1H2;/
    q;;;;+4/p-4;
    JTAFSELAEYLDJR-UHFFFAOYSA-J    		 O[Pt](O)(O)O platinum(4+) tetrahydroxide
    7747
    6B7
    ZINC000584905005    		 3 C15 H23 N O6 S InChI=1S/C15H23NO6S/c1-4-
    5-22-11(19)7-23-14-8(2)12
    (10(6-17)9(3)18)16-13(14)
    15(20)21/h6,8-10,13-14,18
    H,4-5,7H2,1-3H3,(H,20,21)
    /t8-,9-,10-,13+,14-/m1/s1;
    ZOZKWSICEOZYLE-FDACTJFASA-N    		 CCCOC(=O)CS[C@@H]1[C@H](C)C(=N[C@@H]1C(O
    )=O)[C@H](C=O)[C@@H](C)O; CCCOC(=O)CSC1C
    (C(=NC1C(=O)O)C(C=O)C(C)O)C; CCCOC(=O)CS
    [C@@H]1[C@@H](C(=N[C@@H]1C(=O)O)[C@H](C=
    O)[C@@H](C)O)C; CCCOC(=O)CS[CH]1[CH](C)C
    (=N[CH]1C(O)=O)[CH](C=O)[CH](C)O    		 (2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid
    7748
    6B8
    ZINC000584904667    		 1 C11 H17 N O4 S InChI=1S/C11H17NO4S/c1-5-
    8(7(4-13)6(2)14)12-9(11(1
    5)16)10(5)17-3/h4-8,10,14
    H,1-3H3,(H,15,16)/t5-,6-,
    7-,8-,10-/m1/s1;
    ASUOZXIKIDLJND-VRRGKTLJSA-N    		 CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC; CS[C@@
    H]1[C@H](C)[C@@H](N=C1C(O)=O)[C@H](C=O)[
    C@@H](C)O; C[C@H]1[C@H](C(=N[C@H]1[C@H](
    C=O)[C@@H](C)O)C(=O)O)SC; CS[CH]1[CH](C)
    [CH](N=C1C(O)=O)[CH](C=O)[CH](C)O; OC(C=
    1C(C(C(C(C(O)C)C=O)N=1)C)SC)=O    		 (2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid
    7749
    6B9
    ZINC000033821298    		 4 C21 H13 N O5 S InChI=1S/C21H13NO5S/c23-1
    2-2-5-15-18(8-12)27-19-9-
    13(24)3-6-16(19)20(15)14-
    4-1-11(22-10-28)7-17(14)2
    1(25)26/h1-10,23H,(H,22,2
    8)(H,25,26);
    KDFRZGWCOSXMPY-UHFFFAOYSA-N    		 c1cc(c(cc1/N=C/S)C(=O)O)C2=C3C=CC(=O)C=C
    3Oc4c2ccc(c4)O; O=C(O)c1cc(N=[C@H]S)ccc1
    C2=C4C(Oc3c2ccc(c3)O)=CC(=O)C=C4; c1cc(c
    (cc1N=CS)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2cc
    c(c4)O; OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3
    Oc4cc(O)ccc24)N=CS    		 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(E)-(sulfanylmethylidene)amino]benzoic acid
    7750
    6BB
    CHEMBL3822876
    ZINC000584904708    		 1 C20 H21 F N4 O InChI=1S/C20H21FN4O/c21-1
    8-3-1-2-4-19(18)25-13-16(
    11-24-25)17-7-10-23-12-20
    (17)26-14-15-5-8-22-9-6-1
    5/h1-4,7,10-13,15,22H,5-6
    ,8-9,14H2;
    GZSRUYQFWHDLJI-UHFFFAOYSA-N    		 c1ccc(c(c1)n2cc(cn2)c3ccncc3OCC4CCNCC4)F
    ; Fc1ccccc1n2cc(cn2)c3ccncc3OCC4CCNCC4;
    c3(c1ccncc1OCC2CCNCC2)cnn(c3)c4c(F)cccc4    		 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine
    7751
    6BC
    CHEMBL2289489
    ZINC000095920851    		 2 C14 H9 Cl N4 O InChI=1S/C14H9ClN4O/c15-1
    2-11(6-9-4-2-1-3-5-9)14(2
    0)19-13(18-12)10(7-16)8-1
    7-19/h1-5,8,20H,6H2;
    HOHNWEMSRSQMGQ-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C#N)Cl; Oc1n
    2ncc(C#N)c2nc(Cl)c1Cc3ccccc3    		 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    7752
    6BD
    DB07201
    ZINC000053682981    		 4 C17 H15 N O3 InChI=1S/C17H15NO3/c1-11(
    17(19)20)10-21-18-16-14-8
    -4-2-6-12(14)13-7-3-5-9-1
    5(13)16/h2-9,11H,10H2,1H3
    ,(H,19,20)/t11-/m0/s1;
    ZHFDVDMCVXUGGF-NSHDSACASA-N    		 CC(CON=C1c2ccccc2-c3c1cccc3)C(=O)O; O=C(
    O)C(C)CO\N=C3/c1ccccc1c2c3cccc2; C[C@@H]
    (CON=C1c2ccccc2-c3c1cccc3)C(=O)O; C[CH](
    CON=C1c2ccccc2c3ccccc13)C(O)=O; C[C@@H](
    CON=C1c2ccccc2c3ccccc13)C(O)=O    		 (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid;
    (S)-3-(9H-fluoren-9-ylideneaminooxy)-2-methylpropanoic acid
    7753
    6BE
    CHEMBL3823918
    ZINC000584904850    		 1 C23 H29 N5 O InChI=1S/C23H29N5O/c1-18(
    2)17-29-23-15-24-9-8-22(2
    3)19-14-25-28(16-19)21-6-
    4-20(5-7-21)27-12-10-26(3
    )11-13-27/h4-9,14-16,18H,
    10-13,17H2,1-3H3;
    SYZOJQFDCIIANZ-UHFFFAOYSA-N    		 CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(
    C)CC4; c1ncc(OCC(C)C)c(c1)c2cn(nc2)c3ccc
    (cc3)N4CCN(CC4)C; CC(C)COc1cnccc1c2cnn(c
    2)c3ccc(cc3)N4CCN(CC4)C    		 1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine
    7754
    6BF
    CHEMBL3824068    		 1 C25 H32 N6 O InChI=1S/C25H32N6O/c1-29-
    12-14-30(15-13-29)22-2-4-
    23(5-3-22)31-18-21(16-28-
    31)24-8-11-27-17-25(24)32
    -19-20-6-9-26-10-7-20/h2-
    5,8,11,16-18,20,26H,6-7,9
    -10,12-15,19H2,1H3;
    BLFBSGVUERKSST-UHFFFAOYSA-N    		 c2ncc(OCC1CCNCC1)c(c2)c3cn(nc3)c4ccc(cc4
    )N5CCN(CC5)C; CN1CCN(CC1)c2ccc(cc2)n3cc(
    cn3)c4ccncc4OCC5CCNCC5    		 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine
    7755
    6BG
    ZINC000029311617    		 1 C6 H11 Br O5 InChI=1S/C6H11BrO5/c7-1-2
    -3(8)4(9)5(10)6(11)12-2/h
    2-6,8-11H,1H2/t2-,3-,4+,5
    -,6-/m1/s1;
    HMQFPHZJIMIFTL-VFUOTHLCSA-N    		 BrCC1OC(O)C(O)C(O)C1O; C(C1C(C(C(C(O1)O)
    O)O)O)Br; O[CH]1O[CH](CBr)[CH](O)[CH](O)
    [CH]1O; O[C@@H]1O[C@H](CBr)[C@@H](O)[C@H
    ](O)[C@H]1O; C([C@@H]1[C@H]([C@@H]([C@H]
    ([C@@H](O1)O)O)O)O)Br    		 6-bromo-6-deoxy-beta-D-glucopyranose;
    6-bromo-6-deoxy-beta-D-glucose;
    6-bromo-6-deoxy-D-glucose;
    6-bromo-6-deoxy-glucose
    7756
    6BH    		 1 C20 H16 N2 O4 InChI=1S/C20H16N2O4/c23-2
    0(16-8-4-10-18(12-16)22(2
    4)25)21-17-9-5-11-19(13-1
    7)26-14-15-6-2-1-3-7-15/h
    1-13H,14H2,(H,21,23);
    DCTGPPMQMGEMFR-UHFFFAOYSA-N    		 c1ccc(cc1)COc2cccc(c2)NC(=O)c3cccc(c3)[N
    +](=O)[O-]; [O-][N+](=O)c1cccc(c1)C(=O)N
    c2cccc(OCc3ccccc3)c2; O=[N+]([O-])c1cccc
    (c1)C(=O)Nc2cccc(c2)OCc3ccccc3    		 N-[3-(benzyloxy)phenyl]-3-nitrobenzamide
    7757
    6BI    		 6 C18 H28 Cl N6 O8 P InChI=1S/C18H28ClN6O8P/c1
    9-7-12(26)20-5-3-1-2-4-6-
    21-16-13-17(23-9-22-16)25
    (10-24-13)18-15(28)14(27)
    11(33-18)8-32-34(29,30)31
    /h9-11,14-15,18,27-28H,1-
    8H2,(H,20,26)(H,21,22,23)
    (H2,29,30,31)/t11-,14-,15
    -,18-/m1/s1;
    QFONDZUXFQHEPG-XKLVTHTNSA-N    		 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(
    O)=O)n2cnc3c(NCCCCCCNC(=O)CCl)ncnc23; c1
    nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)COP(=O)(O)O)O)O)NCCCCCCNC(=O)CCl; c
    1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)
    O)O)NCCCCCCNC(=O)CCl; O[CH]1[CH](O)[CH](
    O[CH]1CO[P](O)(O)=O)n2cnc3c(NCCCCCCNC(=O
    )CCl)ncnc23    		 [(2~{R},3~{S},4~{R},5~{R})-5-[6-(ethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    7758
    6BJ
    CHEMBL3823306
    ZINC000001502431    		 1 C21 H17 N5 O InChI=1S/C21H17N5O/c27-21
    (24-14-19-3-1-2-10-23-19)
    17-4-6-20(7-5-17)26-15-18
    (13-25-26)16-8-11-22-12-9
    -16/h1-13,15H,14H2,(H,24,
    27);
    UKGSBPKSNSXMDN-UHFFFAOYSA-N    		 c1ccnc(c1)CNC(=O)c2ccc(cc2)n3cc(cn3)c4cc
    ncc4; O=C(NCc1ccccn1)c2ccc(cc2)n3cc(cn3)
    c4ccncc4; c2(c1ccncc1)cn(nc2)c3ccc(cc3)C
    (=O)NCc4ccccn4    		 N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide
    7759
    6BK
    CHEMBL243677
    ZINC000000039317    		 2 C15 H10 O5 InChI=1S/C15H10O5/c16-9-5
    -4-8(6-11(9)18)14-7-12(19
    )15-10(17)2-1-3-13(15)20-
    14/h1-7,16-18H;
    KXPQYWKYYDYOCQ-UHFFFAOYSA-N    		 c1cc(c2c(c1)OC(=CC2=O)c3ccc(c(c3)O)O)O;
    Oc1cc(ccc1O)C2=CC(=O)c3c(O2)cccc3O; Oc1c
    cc(cc1O)C2=CC(=O)c3c(O)cccc3O2    		 2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
    7760
    6BL
    CHEMBL3936967
    ZINC000005478874    		 2 C11 H8 N2 O2 InChI=1S/C11H8N2O2/c1-6-9
    -7-4-2-3-5-8(7)11(14)15-1
    0(9)13-12-6/h2-5H,1H3,(H,
    12,13);
    UNIATRJVNFDJDH-UHFFFAOYSA-N    		 Cc3c2c1c(cccc1)C(=O)Oc2nn3; Cc1n[nH]c2OC
    (=O)c3ccccc3c12; Cc1c-2c([nH]n1)OC(=O)c3
    c2cccc3    		 1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one
    7761
    6BM
    ZINC000584904692    		 2 C5 H10 N O5 P InChI=1S/C5H10NO5P/c7-5-4
    (12(9,10)11)2-1-3-6(5)8/h
    4,8H,1-3H2,(H2,9,10,11)/t
    4-/m0/s1;
    DVZQUMSQEGOYMX-BYPYZUCNSA-N    		 ON1CCC[C@@H](C1=O)[P](O)(O)=O; C1C[C@@H]
    (C(=O)N(C1)O)P(=O)(O)O; N1(O)CCCC(C1=O)P
    (O)(=O)O; C1CC(C(=O)N(C1)O)P(=O)(O)O; ON
    1CCC[CH](C1=O)[P](O)(O)=O    		 [(3S)-1-hydroxy-2-oxopiperidin-3-yl]phosphonic acid
    7762
    6BN
    ZINC000584904732    		 8 C26 H31 Cl2 N3 O5 InChI=1S/C26H31Cl2N3O5/c1
    -4-16-11-14(2)29-24(33)19
    (16)13-31-10-7-18-20(27)1
    2-21(23(28)22(18)26(31)35
    )36-17-5-8-30(9-6-17)25(3
    4)15(3)32/h11-12,15,17,32
    H,4-10,13H2,1-3H3,(H,29,3
    3)/t15-/m1/s1;
    KBXFBLWYHFRQAH-OAHLLOKOSA-N    		 c12c(cc(c(c1C(=O)N(CC2)CC3=C(C=C(C)NC3=O
    )CC)Cl)OC4CCN(CC4)C(=O)C(O)C)Cl; CCC1=C(
    C(=O)NC(=C1)C)CN2CCc3c(cc(c(c3C2=O)Cl)OC
    4CCN(CC4)C(=O)C(C)O)Cl; CCC1=C(CN2CCc3c(
    Cl)cc(OC4CCN(CC4)C(=O)[C@@H](C)O)c(Cl)c3
    C2=O)C(=O)NC(=C1)C; CCC1=C(C(=O)NC(=C1)C
    )CN2CCc3c(cc(c(c3C2=O)Cl)OC4CCN(CC4)C(=O
    )[C@@H](C)O)Cl; CCC1=C(CN2CCc3c(Cl)cc(OC
    4CCN(CC4)C(=O)[CH](C)O)c(Cl)c3C2=O)C(=O)
    NC(=C1)C    		 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one
    7763
    6BP    		 5 Br6 Pt InChI=1S/6BrH.Pt/h6*1H;/q
    ;;;;;;+4/p-6;
    VOEHEFXBCNCSCK-UHFFFAOYSA-H    		 Br[Pt](Br)(Br)(Br)(Br)Br HEXABROMOPLATINATE(IV)
    7764
    6BQ    		 1 C42 H74 N O18 P InChI=1S/C42H74NO18P/c1-2
    3(2)19-32(47)58-40-27(6)5
    5-34(22-42(40,8)49)59-36-
    26(5)56-41(39(35(36)43(9)
    10)61-62(50,51)52)60-37-2
    9(17-18-44)20-24(3)30(46)
    16-14-12-13-15-25(4)54-33
    (48)21-31(38(37)53-11)57-
    28(7)45/h12,14,23-27,29-3
    1,34-41,44,46,49H,13,15-2
    2H2,1-11H3,(H2,50,51,52)/
    b14-12+/t24-,25-,26-,27+,
    29+,30+,31-,34+,35+,36-,3
    7+,38+,39-,40+,41+,42-/m1
    /s1;
    XJCOUSRBEGUHCU-HRSVSUKSSA-N    		 CO[CH]1[CH](CC(=O)O[CH](C)CCC=CC[CH](O)[
    CH](C)C[CH](CCO)[CH]1O[CH]2O[CH](C)[CH](
    O[CH]3C[C](C)(O)[CH](OC(=O)CC(C)C)[CH](C
    )O3)[CH]([CH]2O[P](O)(O)=O)N(C)C)OC(C)=O
    ; CO[C@H]1[C@@H](CC(=O)O[C@H](C)CC\C=C\C
    [C@H](O)[C@H](C)C[C@H](CCO)[C@@H]1O[C@@H
    ]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@
    @H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]
    2O[P](O)(O)=O)N(C)C)OC(C)=O; CC1CCC=CCC(
    C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(
    C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)
    N(C)C)OP(=O)(O)O)CCO)C)O; C[C@@H]1CC/C=C
    /C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@
    @H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C
    @H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H
    ]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)OP
    (=O)(O)O)CCO)C)O; C1(O)C(CC(C(C(C(CC(OC(
    CCC=CC1)C)=O)OC(=O)C)OC)OC2C(OP(=O)(O)O)
    C(N(C)C)C(C(O2)C)OC3CC(O)(C(C(O3)C)OC(CC
    (C)C)=O)C)CCO)C    		 Phosphorylated josamycin;
    (2S,3S,4R,6S)-6-{[(2R,3S,4S,5R,6S)-6-{[(4R,5S,6S,7R,9R,10S,12E,16R)-4-(acetyloxy)-10-hydroxy-7-(2-hydroxyethyl)-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadec-12-en-6-yl]oxy}-4-(dimethylamino)-2-methyl-5-(phosphonooxy)tetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate
    7765
    6BR    		 0 C4 H8 N O7 V InChI=1S/C4H8NO3.4O.V/c1-
    2(6)3(5)4(7)8;;;;;/h2-3H,
    5H2,1H3,(H,7,8);;;;;/q-1;
    ;3*-1;+1/t2-,3+;;;;;/m1..
    .../s1;
    SQLQLYFUDRNKTK-YEICSIFDSA-N    		 NC(C(O[V]([O-])(=O)([O-])[O-])C)C(O)=O;
    C[C@H]([C@@H](C(=O)O)N)O[V](=O)([O-])([O
    -])[O-]; C[C@@H](O[V]([O-])([O-])([O-])=
    O)[C@H](N)C(O)=O; C[CH](O[V]([O-])([O-])
    ([O-])=O)[CH](N)C(O)=O; CC(C(C(=O)O)N)O[
    V](=O)([O-])([O-])[O-]    		 threoninevanadate
    7766
    6BS
    CHEMBL3808672
    ZINC000112932842    		 1 C25 H31 N3 O InChI=1S/C25H31N3O/c1-17-
    7-5-6-8-21(17)18-9-11-22-
    20(15-18)16-19(24(26)28-2
    2)10-12-23(29)27-14-13-25
    (2,3)4/h5-9,11,15-16H,10,
    12-14H2,1-4H3,(H2,26,28)(
    H,27,29);
    XKCSLMBNFSFIEK-UHFFFAOYSA-N    		 CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3c(c
    ccc3)C; Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NCC
    C(C)(C)C)cc3c2; Cc1ccccc1c2ccc3c(c2)cc(c
    (n3)N)CCC(=O)NCCC(C)(C)C    		 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide
    7767
    6BT
    ZINC000066354521    		 1 C10 H13 N O InChI=1S/C10H13NO/c12-7-1
    0-9-4-2-1-3-8(9)5-6-11-10
    /h1-4,10-12H,5-7H2/t10-/m
    0/s1;
    BGGIPVPHBWWEJT-JTQLQIEISA-N    		 c1ccc2c(c1)CCN[C@H]2CO; OC[CH]1NCCc2cccc
    c12; c1ccc2c(c1)CCNC2CO; OC[C@@H]1NCCc2c
    cccc12; C1CNC(CO)c2c1cccc2    		 [(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanol
    7768
    6BU
    CHEMBL4516665
    ZINC000584904712    		 1 C20 H20 N4 O3 S InChI=1S/C20H20N4O3S/c25-
    20(12-4-5-12)21-19-17-9-6
    -14(11-18(17)22-23-19)13-
    2-1-3-15(10-13)24-28(26,2
    7)16-7-8-16/h1-3,6,9-12,1
    6,24H,4-5,7-8H2,(H2,21,22
    ,23,25);
    HJDMEPOCEJXNJU-UHFFFAOYSA-N    		 O=C(Nc1n[nH]c2cc(ccc12)c3cccc(N[S](=O)(=
    O)C4CC4)c3)C5CC5; c1cc(cc(c1)NS(=O)(=O)C
    2CC2)c3ccc4c(c3)[nH]nc4NC(=O)C5CC5; c3(c
    cc2c(NC(C1CC1)=O)nnc2c3)c5cccc(NS(=O)(=O
    )C4CC4)c5    		 N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
    7769
    6BV    		 2 C12 H22 O10 S InChI=1S/C12H22O10S/c13-1
    -3-5(15)7(17)8(18)12(22-3
    )23-10-6(16)4(2-14)21-11(
    20)9(10)19/h3-20H,1-2H2/t
    3-,4-,5-,6-,7+,8-,9-,10+,
    11-,12+/m1/s1;
    XRTVCRDMGYFFNB-CSOAUFAESA-N    		 OC[CH]1O[CH](S[CH]2[CH](O)[CH](O)O[CH](C
    O)[CH]2O)[CH](O)[CH](O)[CH]1O; C(C1C(C(C
    (C(O1)O)O)SC2C(C(C(C(O2)CO)O)O)O)O)O; OC
    [C@H]1O[C@@H](S[C@@H]2[C@@H](O)[C@H](O)O
    [C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]
    1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O
    1)O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O
    2)CO)O)O)O)O)O    		 (2~{R},3~{S},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-oxane-2,3,5-triol
    7770
    6BW    		 1 C15 H24 InChI=1S/C15H24/c1-11(2)1
    4-8-9-15(10-14)12(3)6-5-7
    -13(15)4/h6,13-14H,1,5,7-
    10H2,2-4H3/t13-,14-,15-/m
    1/s1;
    WEZDOYDDKIHCLM-RBSFLKMASA-N    		 C[CH]1CCC=C(C)[C]12CC[CH](C2)C(C)=C; C[C
    @@H]1CCC=C(C)[C@]12CC[C@H](C2)C(C)=C; CC
    1CCC=C(C12CCC(C2)C(=C)C)C; C[C@@H]1CCC=C
    ([C@]12CC[C@H](C2)C(=C)C)C; C1C=C(C)C2(C
    (C1)C)CC(\C(=C)C)CC2    		 (2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene
    7771
    6BX
    ZINC000002149410    		 2 C7 H15 N O5 S InChI=1S/C7H15NO5S/c9-7(6
    -14(10,11)12)5-8-1-3-13-4
    -2-8/h7,9H,1-6H2,(H,10,11
    ,12)/t7-/m0/s1;
    NUFBIAUZAMHTSP-ZETCQYMHSA-N    		 C1COCCN1CC(CS(=O)(=O)O)O; O[CH](CN1CCOCC
    1)C[S](O)(=O)=O; O[C@@H](CN1CCOCC1)C[S](
    O)(=O)=O; C1COCCN1C[C@@H](CS(=O)(=O)O)O;
    O=S(O)(CC(CN1CCOCC1)O)=O    		 (2S)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid
    7772
    6BY
    ZINC000002149411    		 2 C7 H15 N O5 S InChI=1S/C7H15NO5S/c9-7(6
    -14(10,11)12)5-8-1-3-13-4
    -2-8/h7,9H,1-6H2,(H,10,11
    ,12)/t7-/m1/s1;
    NUFBIAUZAMHTSP-SSDOTTSWSA-N    		 C1COCCN1CC(CS(=O)(=O)O)O; O[CH](CN1CCOCC
    1)C[S](O)(=O)=O; O[C@H](CN1CCOCC1)C[S](O
    )(=O)=O; OS(CC(O)CN1CCOCC1)(=O)=O; C1COC
    CN1C[C@H](CS(=O)(=O)O)O    		 (2R)-2-hydroxy-3-(morpholin-4-yl)propane-1-sulfonic acid
    7773
    6BZ
    CHEMBL3818592
    ZINC000584904882    		 2 C22 H22 Cl N7 O2 InChI=1S/C22H22ClN7O2/c1-
    13-20(31)29(9-7-26-13)15-
    4-5-16(18(23)11-15)17-10-
    14-12-27-22(25-2)28-19(14
    )30(21(17)32)8-3-6-24/h4-
    5,7,9-12H,3,6,8,24H2,1-2H
    3,(H,25,27,28);
    VTJYENUZSYEIJD-UHFFFAOYSA-N    		 c2c(N1C=CN=C(C1=O)C)ccc(c2Cl)C=3C(N(c4c(
    C=3)cnc(n4)NC)CCCN)=O; CNc1ncc2C=C(C(=O)
    N(CCCN)c2n1)c3ccc(cc3Cl)N4C=CN=C(C)C4=O;
    CC1=NC=CN(C1=O)c2ccc(c(c2)Cl)C3=Cc4cnc(
    nc4N(C3=O)CCCN)NC    		 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
    7774
    6C0
    CHEMBL3804872
    ZINC000584904711    		 2 C18 H16 Cl2 N2 O5 InChI=1S/C18H16Cl2N2O5/c1
    -26-18(25)16-11(17(20)13(
    24)8-12(16)23)3-5-15-21-6
    -7-22(15)9-10-2-4-14(19)2
    7-10/h2,4,6-8,23-24H,3,5,
    9H2,1H3;
    HIYQDMHJUHUDDN-UHFFFAOYSA-N    		 COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(o3)Cl)
    Cl)O)O; COC(c1c(c(c(cc1O)O)Cl)CCc2n(ccn2
    )Cc3oc(cc3)Cl)=O; COC(=O)c1c(O)cc(O)c(Cl
    )c1CCc2nccn2Cc3oc(Cl)cc3    		 methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate
    7775
    6C1
    CHEMBL4081848
    ZINC000169877182    		 1 C13 H12 B Cl O3 InChI=1S/C13H12BClO3/c15-
    11-5-3-4-10(8-11)9-18-13-
    7-2-1-6-12(13)14(16)17/h1
    -8,16-17H,9H2;
    CYKRFBRLRUNSDG-UHFFFAOYSA-N    		 B(c1ccccc1OCc2cccc(c2)Cl)(O)O; c1(c(cccc
    1)OCc2cccc(Cl)c2)B(O)O; OB(O)c1ccccc1OCc
    2cccc(Cl)c2    		 {2-[(3-chlorophenyl)methoxy]phenyl}boronic acid
    7776
    6C2
    ZINC000584904713    		 2 C9 H15 N O7 InChI=1S/C9H15NO7/c1-3(11
    )10-4-5(12)6(13)7(8(14)15
    )17-9(4)16-2/h4-7,9,12-13
    H,1-2H3,(H,10,11)(H,14,15
    )/t4-,5-,6+,7+,9-/m1/s1;
    HPXHVBAASZCSSR-CRYJZLASSA-N    		 OC1C(OC(C(C1O)NC(=O)C)OC)C(O)=O; CC(=O)N
    [C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)C(=O
    )O)O)O; CC(=O)NC1C(C(C(OC1OC)C(=O)O)O)O;
    CO[CH]1O[CH]([CH](O)[CH](O)[CH]1NC(C)=O
    )C(O)=O; CO[C@@H]1O[C@@H]([C@@H](O)[C@H]
    (O)[C@H]1NC(C)=O)C(O)=O    		 methyl 2-acetamido-2-deoxy-beta-D-glucopyranosiduronic acid;
    methyl 2-(acetylamino)-2-deoxy-beta-D-glucopyranosiduronic acid;
    methyl 2-acetamido-2-deoxy-beta-D-glucosiduronic acid;
    methyl 2-acetamido-2-deoxy-D-glucosiduronic acid;
    methyl 2-acetamido-2-deoxy-glucosiduronic acid
    7777
    6C3
    CHEMBL257705
    DB07202
    ZINC000020149013    		 1 C19 H13 Cl N2 O2 InChI=1S/C19H13ClN2O2/c1-
    11-9-16(24-22-11)18-17(12
    -5-3-2-4-6-12)14-10-13(20
    )7-8-15(14)21-19(18)23/h2
    -10H,1H3,(H,21,23);
    QINNOQKHPLWGBK-UHFFFAOYSA-N    		 Cc1cc(on1)C2=C(c3cc(ccc3NC2=O)Cl)c4ccccc
    4; Clc1cc2C(=C(C(=O)Nc2cc1)c3onc(c3)C)c4
    ccccc4; Cc1cc(on1)C2=C(c3ccccc3)c4cc(Cl)
    ccc4NC2=O    		 6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE
    7778
    6C4    		 1 C12 H21 N O InChI=1S/C12H21NO/c14-12(
    11-7-3-4-8-11)13-9-10-5-1
    -2-6-10/h10-11H,1-9H2,(H,
    13,14);
    XMMIVGOEEFBRNJ-UHFFFAOYSA-N    		 O=C(NCC1CCCC1)C2CCCC2; C1CCC(C1)CNC(=O)C
    2CCCC2; C2(C(=O)NCC1CCCC1)CCCC2    		 N-(cyclopentylmethyl)cyclopentanecarboxamide
    7779
    6C5    		 3 C11 H20 N2 O InChI=1S/C11H20N2O/c14-11
    (13-7-3-4-8-13)12-9-10-5-
    1-2-6-10/h10H,1-9H2,(H,12
    ,14);
    OWSBTCNFAQNXTJ-UHFFFAOYSA-N    		 O=C(NCC1CCCC1)N2CCCC2; C1CCC(C1)CNC(=O)N
    2CCCC2; C1CCCN1C(NCC2CCCC2)=O    		 N-(cyclopentylmethyl)pyrrolidine-1-carboxamide
    7780
    6C6
    CHEMBL1812058    		 16 C15 H22 N5 O7 P InChI=1S/C15H22N5O7P/c21-
    11-9(5-26-28(23,24)25)27-
    15(12(11)22)20-7-18-10-13
    (16-6-17-14(10)20)19-8-3-
    1-2-4-8/h6-9,11-12,15,21-
    22H,1-5H2,(H,16,17,19)(H2
    ,23,24,25)/t9-,11-,12-,15
    -/m1/s1;
    ZLXWBMMFOMQXRH-SDBHATRESA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)O)O)O)NC4CCCC4; O=P(O)(
    O)OCC4OC(n2cnc1c(ncnc12)NC3CCCC3)C(O)C4O
    ; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)
    n2cnc3c(NC4CCCC4)ncnc23; O[C@H]1[C@@H](O
    )[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NC
    4CCCC4)ncnc23; c1nc(c2c(n1)n(cn2)C3C(C(C
    (O3)COP(=O)(O)O)O)O)NC4CCCC4    		 N-cyclopentyladenosine 5'-(dihydrogen phosphate)
    7781
    6C7    		 6 C5 H12 O6 P2 S InChI=1S/C5H12O6P2S/c1-5(
    2)3-4-14-13(9,10)11-12(6,
    7)8/h3H,4H2,1-2H3,(H,9,10
    )(H2,6,7,8);
    ZWFWSISPSBLNGO-UHFFFAOYSA-N    		 OP(O)(OP(O)(SC\C=C(\C)C)=O)=O; CC(=CCSP(
    =O)(O)OP(=O)(O)O)C; CC(C)=CCS[P](O)(=O)O
    [P](O)(O)=O    		 S-(3-methylbut-2-en-1-yl) trihydrogen thiodiphosphate;
    DMASPP;
    DMAPP;
    DMADP;
    Dimethylallyl pyrophosphate;
    dimethylallyl diphosphate;
    isoprenyl pyrophosphate
    7782
    6C8    		 3 C11 H13 N O2 InChI=1S/C11H13NO2/c13-11
    (12-6-1-2-7-12)4-3-10-5-8
    -14-9-10/h3-5,8-9H,1-2,6-
    7H2/b4-3+;
    GAMDFDCJGGCXFH-ONEGZZNKSA-N    		 O=C(C=Cc1cocc1)N2CCCC2; O=C(\C=C\c1cocc1
    )N2CCCC2; c1cocc1C=CC(=O)N2CCCC2; c1cocc
    1/C=C/C(=O)N2CCCC2    		 (2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
    7783
    6C9    		 1 C10 H18 N2 O2 InChI=1S/C10H18N2O2/c13-1
    0(12-4-1-2-5-12)11-7-9-3-
    6-14-8-9/h9H,1-8H2,(H,11,
    13)/t9-/m0/s1;
    MDOWUCLFMQLBNB-VIFPVBQESA-N    		 O=C(NC[C@@H]1CCOC1)N2CCCC2; O=C(N1CCCC1)
    NCC2CCOC2; C1CCN(C1)C(=O)NCC2CCOC2; C1CC
    N(C1)C(=O)NC[C@@H]2CCOC2; O=C(NC[CH]1CCO
    C1)N2CCCC2    		 N-{[(3S)-oxolan-3-yl]methyl}pyrrolidine-1-carboxamide
    7784
    6CA
    ZINC000016052039    		 2 C32 H31 N O6 InChI=1S/C32H31NO6/c34-31
    (35)25-11-9-23(10-12-25)2
    4-13-17-27(18-14-24)38-21
    -5-1-2-6-22-39-28-19-15-2
    6(16-20-28)33-30-8-4-3-7-
    29(30)32(36)37/h3-4,7-20,
    33H,1-2,5-6,21-22H2,(H,34
    ,35)(H,36,37);
    OREPXZDJHRAREJ-UHFFFAOYSA-N    		 O=C(O)c1ccc(cc1)c4ccc(OCCCCCCOc2ccc(cc2)
    Nc3ccccc3C(=O)O)cc4; OC(=O)c1ccc(cc1)c2c
    cc(OCCCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2
    ; c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCCCOc
    3ccc(cc3)c4ccc(cc4)C(=O)O    		 4'-{6-[4-(2-CARBOXYPHENYLAMINO)-PHENOXY]-HEXYLOXY}-BIPHENYL-4-CARBOXYLIC ACID
    7785
    6CB
    CHEMBL3792742
    ZINC000146986722    		 1 C23 H19 F N6 O InChI=1S/C23H19FN6O/c1-13
    -10-14(11-21(26)28-13)15-
    8-9-27-12-20(15)30-23(31)
    22-18(25)6-7-19(29-22)16-
    4-2-3-5-17(16)24/h2-12H,2
    5H2,1H3,(H2,26,28)(H,30,3
    1);
    KZHXQFLEOUMPQC-UHFFFAOYSA-N    		 Cc1cc(cc(N)n1)c2ccncc2NC(=O)c3nc(ccc3N)c
    4ccccc4F; c4(cc(c3c(NC(=O)c1c(ccc(n1)c2c
    cccc2F)N)cncc3)cc(N)n4)C; Cc1cc(cc(n1)N)
    c2ccncc2NC(=O)c3c(ccc(n3)c4ccccc4F)N    		 3-amino-N-(2'-amino-6'-methyl[4,4'-bipyridin]-3-yl)-6-(2-fluorophenyl)pyridine-2-carboxamide
    7786
    6CC    		 3 C9 H8 Cl N3 O2 S2 InChI=1S/C9H8ClN3O2S2/c10
    -6-2-1-5(3-8(6)17(12,14)1
    5)7-4-16-9(11)13-7/h1-4H,
    (H2,11,13)(H2,12,14,15);
    YZFWRSMMUCDYLX-UHFFFAOYSA-N    		 Nc1scc(n1)c2ccc(Cl)c(c2)[S](N)(=O)=O; c1
    cc(c(cc1c2csc(n2)N)S(=O)(=O)N)Cl; c2c(c1
    cc(c(Cl)cc1)S(=O)(=O)N)nc(N)s2    		 5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonamide
    7787
    6CD
    CHEMBL3979678
    ZINC000222218987    		 1 C20 H23 N5 O2 InChI=1S/C20H23N5O2/c1-10
    -15-13(17(26)21-10)9-14(2
    2-15)11-7-6-8-12-16(11)23
    -19(24-20(2,3)4)25(5)18(1
    2)27/h6-10,22H,1-5H3,(H,2
    1,26)(H,23,24)/t10-/m1/s1;
    HLPARXMUJBJYFM-SNVBAGLBSA-N    		 CC1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C)NC
    (C)(C)C)C(=O)N1; C[C@H]1NC(=O)c2cc([nH]c
    12)c3cccc4C(=O)N(C)C(=Nc34)NC(C)(C)C; CC
    1c4c(C(N1)=O)cc(c2cccc3C(=O)N(C)C(=Nc23)
    NC(C)(C)C)n4; C[C@@H]1c2c(cc([nH]2)c3ccc
    c4c3N=C(N(C4=O)C)NC(C)(C)C)C(=O)N1; C[CH
    ]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C)C(=
    Nc34)NC(C)(C)C    		 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
    7788
    6CE
    CHEMBL4536450    		 1 C20 H24 N7 O6 P S InChI=1S/C20H24N7O6PS/c21
    -20-25-17-14(18(30)26-20)
    23-9-27(17)19-16(29)15(28
    )13(33-19)8-35-34(31,32)2
    4-6-5-10-7-22-12-4-2-1-3-
    11(10)12/h1-4,7,9,13,15-1
    6,19,22,28-29H,5-6,8H2,(H
    2,24,31,32)(H3,21,25,26,3
    0)/t13-,15-,16-,19-/m1/s1;
    WJQUHDQKVRSGDO-NVQRDWNXSA-N    		 NC1=NC(=O)c2ncn([C@@H]3O[C@H](CS[P](O)(=
    O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c
    2N1; C3(C(C(CSP(NCCc2c1ccccc1nc2)(=O)O)O
    C3n4cnc5c4NC(=NC5=O)N)O)O; c1ccc2c(c1)c(
    c[nH]2)CCNP(=O)(O)SCC3C(C(C(O3)n4cnc5c4N
    C(=NC5=O)N)O)O; c1ccc2c(c1)c(c[nH]2)CCNP
    (=O)(O)SC[C@@H]3[C@H]([C@H]([C@@H](O3)n4
    cnc5c4NC(=NC5=O)N)O)O; NC1=NC(=O)c2ncn([
    CH]3O[CH](CS[P](O)(=O)NCCc4c[nH]c5ccccc4
    5)[CH](O)[CH]3O)c2N1    		 5'-S-[(S)-hydroxy{[2-(1H-indol-3-yl)ethyl]amino}phosphoryl]-5'-thioguanosine;
    TrpGMPS
    7789
    6CF
    ZINC000098208543    		 9 C10 H16 F2 N3 O12 P3 InChI=1S/C10H16F2N3O12P3/
    c11-10(12,29(20,21)27-30(
    22,23)24)28(18,19)25-4-6-
    5(16)3-8(26-6)15-2-1-7(13
    )14-9(15)17/h1-2,5-6,8,16
    H,3-4H2,(H,18,19)(H,20,21
    )(H2,13,14,17)(H2,22,23,2
    4)/t5-,6+,8+/m0/s1;
    NCCTXZHZERSHKT-SHYZEUOFSA-N    		 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(C(F)(F)
    P(=O)(O)OP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1
    )[CH]2C[CH](O)[CH](CO[P](O)(=O)C(F)(F)[P
    ](O)(=O)O[P](O)(O)=O)O2; O=P(O)(O)OP(=O)
    (O)C(F)(F)P(=O)(O)OCC2OC(N1C(=O)N=C(N)C=
    C1)CC2O; NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O
    )[C@@H](CO[P](O)(=O)C(F)(F)[P](O)(=O)O[P
    ](O)(O)=O)O2; C1[C@@H]([C@H](O[C@H]1N2C=
    CC(=NC2=O)N)CO[P@](=O)(C(F)(F)[P@](=O)(O
    )OP(=O)(O)O)O)O    		 2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]cytidine
    7790
    6CG    		 2 C10 H14 N5 O7 P S InChI=1S/C10H14N5O7PS/c11
    -10-13-7-4(8(18)14-10)12-
    2-15(7)9-6(17)5(16)3(22-9
    )1-24-23(19,20)21/h2-3,5-
    6,9,16-17H,1H2,(H2,19,20,
    21)(H3,11,13,14,18)/t3-,5
    -,6-,9-/m1/s1;
    GPKODAQOVIGWBY-UUOKFMHZSA-N    		 NC1=NC(=O)c2ncn([C@@H]3O[C@H](CS[P](O)(O
    )=O)[C@@H](O)[C@H]3O)c2N1; NC1=NC(=O)c2n
    cn([CH]3O[CH](CS[P](O)(O)=O)[CH](O)[CH]3
    O)c2N1; c1nc2c(n1C3C(C(C(O3)CSP(=O)(O)O)
    O)O)NC(=NC2=O)N; C=2(Nc1n(cnc1C(N=2)=O)C
    3C(C(C(CSP(O)(O)=O)O3)O)O)N; c1nc2c(n1[C
    @H]3[C@@H]([C@@H]([C@H](O3)CSP(=O)(O)O)O
    )O)NC(=NC2=O)N    		 5'-S-phosphono-5'-thioguanosine;
    TrpGMPS hydrolysis product
    7791
    6CH
    ZINC000008635297    		 1 C23 H32 N4 O3 InChI=1S/C23H32N4O3/c1-4-
    10-24-23(28)30-15-18-12-1
    7-9-11-27(18)14-20(17)22-
    13-21(25-26(22)2)16-5-7-1
    9(29-3)8-6-16/h5-8,13,17-
    18,20H,4,9-12,14-15H2,1-3
    H3,(H,24,28)/t17-,18+,20-
    /m0/s1;
    WHTNZQHPDMCEMQ-NSHGMRRFSA-N    		 CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2
    c3cc(nn3C)c4ccc(OC)cc4; CCCNC(=O)OC[C@H]
    1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(
    cc4)OC; CCCNC(=O)OC[CH]1C[CH]2CC[N]1C[CH
    ]2c3cc(nn3C)c4ccc(OC)cc4; CCCNC(=O)OCC1C
    C2CCN1CC2c3cc(nn3C)c4ccc(cc4)OC    		 [(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate
    7792
    6CJ
    CHEMBL4526128
    ZINC000584904814    		 0 C33 H30 N2 O6 S InChI=1S/C33H30N2O6S/c36-
    22-13-11-20(12-14-22)17-2
    7(33(39)40)34-30(37)26-19
    -25(21-7-3-1-4-8-21)31(38
    )35-28-18-24(15-16-29(28)
    42-32(26)35)41-23-9-5-2-6
    -10-23/h1,3-4,7-8,11-16,1
    8-19,23,27,36H,2,5-6,9-10
    ,17H2,(H,34,37)(H,39,40)/
    t27-/m0/s1;
    PTUWWNGMUPSKDC-MHZLTWQESA-N    		 OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C2=C3Sc4c
    cc(OC5CCCCC5)cc4N3C(=O)C(=C2)c6ccccc6; O
    C(=O)[CH](Cc1ccc(O)cc1)NC(=O)C2=C3Sc4ccc
    (OC5CCCCC5)cc4N3C(=O)C(=C2)c6ccccc6; c1c
    cc(cc1)C2=CC(=C3N(C2=O)c4cc(ccc4S3)OC5CC
    CCC5)C(=O)NC(Cc6ccc(cc6)O)C(=O)O; c1ccc(
    cc1)C2=CC(=C3N(C2=O)c4cc(ccc4S3)OC5CCCCC
    5)C(=O)N[C@@H](Cc6ccc(cc6)O)C(=O)O; O(C1
    CCCCC1)c6ccc5SC=3N(C(=O)C(c2ccccc2)=CC=3
    C(=O)NC(C(O)=O)Cc4ccc(O)cc4)c5c6    		 N-[8-(cyclohexyloxy)-1-oxo-2-phenyl-1H-pyrido[2,1-b][1,3]benzothiazole-4-carbonyl]-L-tyrosine
    7793
    6CK
    ZINC000584904681    		 9 C16 H22 F3 N5 O15 P2 InChI=1S/C16H22F3N5O15P2/
    c17-16(18,19)10-7(27)6(26
    )9(29)14(37-10)38-41(33,3
    4)39-40(31,32)35-1-3-5(25
    )8(28)13(36-3)24-2-21-4-1
    1(24)22-15(20)23-12(4)30/
    h2-3,5-10,13-14,25-29H,1H
    2,(H,31,32)(H,33,34)(H3,2
    0,22,23,30)/t3-,5-,6-,7+,
    8-,9+,10-,13-,14-/m1/s1;
    CBLFMUIUVZLPER-KLZHJQHWSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@@H]([C
    @@H]([C@@H](O4)C(F)(F)F)O)O)O)O)O)N=C(NC
    2=O)N; NC4=Nc3n(C1C(C(C(O1)COP(=O)(O)OP(
    O)(=O)OC2C(C(C(C(O2)C(F)(F)F)O)O)O)O)O)c
    nc3C(=O)N4; c1nc2c(n1C3C(C(C(O3)COP(=O)(
    O)OP(=O)(O)OC4C(C(C(C(O4)C(F)(F)F)O)O)O)
    O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C
    H]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[
    CH]([CH](O)[CH](O)[CH]4O)C(F)(F)F)[CH](O
    )[CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C
    @H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@H]
    ([C@@H](O)[C@@H](O)[C@@H]4O)C(F)(F)F)[C@
    @H](O)[C@H]3O
    7794
    6CL    		 2 C7 H15 N2 O4 InChI=1S/C7H14N2O4/c8-4(6
    (10)11)2-1-3-5(9)7(12)13/
    h4-5H,1-3,8-9H2,(H,10,11)
    (H,12,13)/p+1/t4-,5+;
    GMKMEZVLHJARHF-SYDPRGILSA-O    		 N[CH](CCC[CH]([NH3+])C(O)=O)C(O)=O; C(CC
    (C(=O)O)[NH3+])CC(C(=O)O)N; N[C@@H](CCC[
    C@@H]([NH3+])C(O)=O)C(O)=O; C(C[C@H](C(=
    O)O)[NH3+])C[C@@H](C(=O)O)N; O=C(O)C(CCC
    C(N)C(=O)O)[NH3+]    		 6-CARBOXYLYSINE
    7795
    6CM
    CHEMBL224877
    ZINC000016051948    		 2 C24 H47 N O3 InChI=1S/C24H47NO3/c1-3-5
    -7-8-9-10-11-12-13-14-15-
    16-18-19-23(27)22(21-26)2
    5-24(28)20-17-6-4-2/h18-1
    9,22-23,26-27H,3-17,20-21
    H2,1-2H3,(H,25,28)/b19-18
    +/t22-,23+/m0/s1;
    NPRJSFWNFTXXQC-QFWQFVLDSA-N    		 CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCC
    CC; CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCC)O
    ; CCCCCCCCCCCCC\C=C\[C@H]([C@H](CO)NC(=O
    )CCCCC)O; CCCCCCCCCCCCC/C=C/[C@@H](O)[C@
    H](CO)NC(=O)CCCCC; O=C(NC(CO)C(O)/C=C/CC
    CCCCCCCCCCC)CCCCC    		 N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXANAMIDE;
    C6-CERAMIDE;
    N-HEXANOYL-D-ERYTHRO-SPHINGOSINE;
    (2S,3R,4E)-2-HEXANOYLAMINOOCTADEC-4-ENE-1,3-DIOL;
    (2S,3R,4E)-2-HEXANOYLAMINO-1,3-OCTADEC-4-ENEDIOL
    7796
    6CN
    CHEMBL512577    		 26 C10 H12 N3 O9 P InChI=1S/C10H12N3O9P/c11-
    2-4-1-6(14)12-10(17)13(4)
    9-8(16)7(15)5(22-9)3-21-2
    3(18,19)20/h1,5,7-9,15-16
    H,3H2,(H,12,14,17)(H2,18,
    19,20)/t5-,7-,8-,9-/m1/s1;
    GCVKNFUDFHDSJQ-ZOQUXTDFSA-N    		 C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O)C#N; O[CH]1[CH](O)[CH](O[CH]1CO[P](
    O)(O)=O)N2C(=O)NC(=O)C=C2C#N; N#CC=1N(C(
    =O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O; C
    1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(O)O)O)O)C#N; O[C@H]1[C@@H]
    (O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)N
    C(=O)C=C2C#N    		 6-cyanouridine 5'-phosphate
    7797
    6CO    		 1 C40 H37 Fe N4 O4 InChI=1S/C34H34N4O4.C6H5.
    Fe/c1-7-21-17(3)25-13-26-
    19(5)23(9-11-33(39)40)31(
    37-26)16-32-24(10-12-34(4
    1)42)20(6)28(38-32)15-30-
    22(8-2)18(4)27(36-30)14-2
    9(21)35-25;1-2-4-6-5-3-1;
    /h7-8,13-16H,1-2,9-12H2,3
    -6H3,(H4,35,36,37,38,39,4
    0,41,42);1-5H;/q;;+2/p-2/
    b25-13-,26-13-,27-14-,28-
    15-,29-14-,30-15-,31-16-,
    32-16-;;;
    JQRFCQNWEWEPHL-HXFTUNQESA-L    		 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36([N
    ]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7
    =C2)C)CCC(=O)O)c9ccccc9)C=C)C; CC1=C(CCC
    (O)=O)C2=NC1=Cc3n4[Fe]([N]5C(=CC6=NC(=Cc
    4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C
    2)C)c7ccccc7; CC1=C(CCC(O)=O)C2=NC1=Cc3n
    4[Fe]([N@@]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C
    6C=C)C)C(=C(CCC(O)=O)C5=C2)C)c7ccccc7; c
    1ccc(cc1)[Fe]357N2C=8C(CCC(O)=O)=C(C2=CC
    4=N3C(C(=C4\C=C)C)=Cc6n5c(c(c6\C=C)C)C=C
    9N7=C(C=8)C(CCC(O)=O)=C9C)C    		 [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](phenyl)iron
    7798
    6CP
    CHEMBL341273
    DB07203    		 2 C18 H20 Cl N5 O InChI=1S/C18H20ClN5O/c19-
    13-7-4-8-14(9-13)22-18-23
    -16-15(20-11-21-16)17(24-
    18)25-10-12-5-2-1-3-6-12/
    h4,7-9,11-12H,1-3,5-6,10H
    2,(H2,20,21,22,23,24);
    OUEGMEMDEAOAEG-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)Nc2nc3c(c(n2)OCC4CCCCC4)[n
    H]cn3; Clc1cccc(Nc2nc(OCC3CCCCC3)c4[nH]c
    nc4n2)c1; Clc1cccc(c1)Nc3nc(OCC2CCCCC2)c
    4c(n3)ncn4    		 6-CYCLOHEXYLMETHOXY-2-(3'-CHLOROANILINO) PURINE
    7799
    6CQ    		 2 C41 H39 Fe N4 O4 InChI=1S/C34H34N4O4.C7H7.
    Fe/c1-7-21-17(3)25-13-26-
    19(5)23(9-11-33(39)40)31(
    37-26)16-32-24(10-12-34(4
    1)42)20(6)28(38-32)15-30-
    22(8-2)18(4)27(36-30)14-2
    9(21)35-25;1-7-5-3-2-4-6-
    7;/h7-8,13-16H,1-2,9-12H2
    ,3-6H3,(H4,35,36,37,38,39
    ,40,41,42);2-3,5-6H,1H3;/
    q;;+2/p-2/b25-13-,26-13-,
    27-14-,28-15-,29-14-,30-1
    5-,31-16-,32-16-;;;
    AESCELVCCZWTTN-HXFTUNQESA-L    		 Cc1cccc(c1)[Fe]2[N]3C4=CC5=NC(=Cc6n2c(C=
    C7N=C(C=C3C(=C4C)CCC(O)=O)C(=C7C)CCC(O)=
    O)c(C=C)c6C)C(=C5C)C=C; Cc1cccc(c1)[Fe]2
    [N@]3C4=CC5=NC(=Cc6n2c(C=C7N=C(C=C3C(=C4
    C)CCC(O)=O)C(=C7C)CCC(O)=O)c(C=C)c6C)C(=
    C5C)C=C; c9([Fe]426N1=C7C(CCC(=O)O)=C(C1
    =Cc3n2c(c(c3\C=C)C)C=C5N4=C(C(=C5[C@H]=C
    )C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)cc(C)cc
    c9; Cc1cccc(c1)[Fe]234n5c6c(c(c5C=C7[N]2
    =C(C=C8N3C(=CC9=[N]4C(=C6)C(=C9C)C=C)C(=
    C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C=C)C    		 [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron
    7800
    6CR
    CHEMBL244169
    ZINC000003861763    		 1 C10 H12 Cl N5 O4 InChI=1S/C10H12ClN5O4/c11
    -7-4-8(15-10(12)14-7)16(2
    -13-4)9-6(19)5(18)3(1-17)
    20-9/h2-3,5-6,9,17-19H,1H
    2,(H2,12,14,15)/t3-,5-,6-
    ,9-/m1/s1;
    TXWHPSZYRUHEGT-UUOKFMHZSA-N    		 Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O
    )[C@H]3O)c2n1; c1nc2c(n1C3C(C(C(O3)CO)O)
    O)nc(nc2Cl)N; c1nc2c(n1[C@H]3[C@@H]([C@@
    H]([C@H](O3)CO)O)O)nc(nc2Cl)N; Nc1nc(Cl)
    c2ncn([CH]3O[CH](CO)[CH](O)[CH]3O)c2n1;
    Clc3nc(nc1c3ncn1C2OC(C(O)C2O)CO)N    		 6-chloro-9-(beta-D-ribofuranosyl)-9H-purin-2-amine
    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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