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  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    26001
    JQ5    		 8 C6 H11 O6 P InChI=1S/C6H11O6P/c1-2-12
    -13(10,11)6(9)4-3-5(7)8/h
    2-4H2,1H3,(H,7,8)(H,10,11
    );
    YEJCRQSMXRSGOQ-UHFFFAOYSA-N    		 CCO[P](O)(=O)C(=O)CCC(O)=O; CCOP(=O)(C(=
    O)CCC(=O)O)O    		 4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanylidene-butanoic acid
    26002
    JQ6    		 9 C39 H73 N2 O15 P InChI=1S/C39H73N2O15P/c1-
    5-7-9-10-11-12-13-14-15-1
    6-17-18-19-20-21-23-34(45
    )41-35-37(47)36(46)32(25-
    42)55-39(35)52-28-33(38(4
    8)40-24-22-8-6-2)56-57(49
    ,50)53-27-31(54-30(4)44)2
    6-51-29(3)43/h31-33,35-37
    ,39,42,46-47H,5-28H2,1-4H
    3,(H,40,48)(H,41,45)(H,49
    ,50)/t31-,32-,33-,35-,36+
    ,37-,39+/m0/s1;
    ZPGLDLNPYVCZJR-XTLGHBECSA-N    		 CCCCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H]([C@@
    H]([C@@H](O[C@H]1OC[C@@H](C(=O)NCCCCC)OP
    (=O)(O)OC[C@H](COC(=O)C)OC(=O)C)CO)O)O;
    CCCCCCCCCCCCCCCCCC(=O)N[CH]1[CH](O)[CH](
    O)[CH](CO)O[CH]1OC[CH](O[P](O)(=O)OC[CH]
    (COC(C)=O)OC(C)=O)C(=O)NCCCCC; CCCCCCCCC
    CCCCCCCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H
    ](CO)O[C@H]1OC[C@H](O[P](O)(=O)OC[C@H](C
    OC(C)=O)OC(C)=O)C(=O)NCCCCC; CCCCCCCCCCC
    CCCCCCC(=O)NC1C(C(C(OC1OCC(C(=O)NCCCCC)O
    P(=O)(O)OCC(COC(=O)C)OC(=O)C)CO)O)O    		 [(2~{S})-2-acetyloxy-3-[[(2~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-(hydroxymethyl)-3-(octadecanoylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-oxidanylidene-1-(pentylamino)propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propyl] ethanoate
    26003
    JQ7
    ZINC000299850190    		 1 C10 H12 N2 O4 S InChI=1S/C10H12N2O4S/c11-
    10(14)6-12-5-8(13)7-3-1-2
    -4-9(7)17(12,15)16/h1-4,8
    ,13H,5-6H2,(H2,11,14)/t8-
    /m0/s1;
    BCYNBASAOBNZAN-QMMMGPOBSA-N    		 NC(=O)CN1C[C@H](O)c2ccccc2[S]1(=O)=O; c1
    cccc2c1C(CN(CC(N)=O)S2(=O)=O)O; NC(=O)CN
    1C[CH](O)c2ccccc2[S]1(=O)=O; c1ccc2c(c1)
    [C@H](CN(S2(=O)=O)CC(=O)N)O; c1ccc2c(c1)
    C(CN(S2(=O)=O)CC(=O)N)O    		 2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide
    26004
    JQ8
    CHEMBL4059878
    ZINC000000332026    		 5 C9 H6 O2 InChI=1S/C9H6O2/c10-9(11)
    7-6-8-4-2-1-3-5-8/h1-5H,(
    H,10,11);
    XNERWVPQCYSMLC-UHFFFAOYSA-N    		 c1ccc(cc1)C#CC(=O)O; OC(=O)C#Cc1ccccc1 phenylpropiolic acid
    26005
    JQ9
    CHEMBL431770
    DB11757
    ZINC000003803921    		 4 C20 H24 N4 O4 InChI=1S/C20H24N4O4/c1-6-
    23-18-17(19(25)24(7-2)20(
    23)26)22(3)16(21-18)11-9-
    13-8-10-14(27-4)15(12-13)
    28-5/h8-12H,6-7H2,1-5H3/b
    11-9+;
    IQVRBWUUXZMOPW-PKNBQFBNSA-N    		 CCN1c2c(n(c(n2)/C=C/c3ccc(c(c3)OC)OC)C)C
    (=O)N(C1=O)CC; CCN1c2c(n(c(n2)C=Cc3ccc(c
    (c3)OC)OC)C)C(=O)N(C1=O)CC; CCN1C(=O)N(C
    C)c2nc(/C=C/c3ccc(OC)c(OC)c3)n(C)c2C1=O;
    CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(OC)c3)
    n(C)c2C1=O    		 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione;
    istradefylline
    26006
    JQA    		 1 C16 H20 N2 O2 InChI=1S/C16H20N2O2/c19-1
    6-18(10-11-4-2-1-3-5-11)1
    4-7-6-12-8-13(14)15(20-16
    )9-17-12/h1-5,12-15,17H,6
    -10H2/t12-,13-,14-,15+/m1
    /s1;
    DCWMNVDOEGJMPZ-TUVASFSCSA-N    		 c1ccc(cc1)CN2[C@@H]3CC[C@@H]4C[C@H]3[C@H
    ](CN4)OC2=O; O=C1O[CH]2CN[CH]3CC[CH]([CH
    ]2C3)N1Cc4ccccc4; O=C1O[C@H]2CN[C@@H]3CC
    [C@H]([C@H]2C3)N1Cc4ccccc4; N1CC4C2C(CCC
    1C2)N(Cc3ccccc3)C(=O)O4; c1ccc(cc1)CN2C3
    CCC4CC3C(CN4)OC2=O    		 (4R,4aR,6R,8aR)-1-benzyloctahydro-2H-6,4-(epiminomethano)-3,1-benzoxazin-2-one
    26007
    JQB
    CHEMBL4471268    		 2 C18 H14 N6 O InChI=1S/C18H14N6O/c19-9-
    14-16(22-23-17(14)20)12-4
    -3-11-5-7-24(15(11)8-12)1
    0-13-2-1-6-21-18(13)25/h1
    -8H,10H2,(H,21,25)(H3,20,
    22,23);
    RTLAMMYDMUSFRK-UHFFFAOYSA-N    		 c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n
    4)N)C#N; Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)
    c3c2)c1C#N    		 5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    26008
    JQC    		 1 C20 H18 Cl N5 O InChI=1S/C20H18ClN5O/c1-1
    1-6-12(2)8-13(7-11)19-24-
    16-5-4-14(9-17(16)25-19)2
    3-20(27)18-15(21)10-22-26
    (18)3/h4-10H,1-3H3,(H,23,
    27)(H,24,25);
    RNLFENJAPRXOBL-UHFFFAOYSA-N    		 Cn1ncc(Cl)c1C(=O)Nc2ccc3[nH]c(nc3c2)c4cc
    (C)cc(C)c4; Cc1cc(cc(c1)c2[nH]c3ccc(cc3n
    2)NC(=O)c4c(cnn4C)Cl)C; O=C(Nc1ccc2[NH]c
    (nc2c1)c1cc(C)cc(C)c1)c1c(Cl)cnn1C    		 4-chloro-N-[2-(3,5-dimethylphenyl)-1H-benzimidazol-5-yl]-1-methyl-1H-pyrazole-5-carboxamide
    26009
    JQD    		 1 C14 H16 N2 O3 InChI=1S/C14H16N2O3/c1-18
    -10-2-3-11-12(6-10)19-8-9
    -7-16-13(17)4-5-15(16)14(
    9)11/h2-3,6,9,14H,4-5,7-8
    H2,1H3/t9-,14-/m1/s1;
    RYDULTLYDAYDHF-YMTOWFKASA-N    		 COc1ccc2[C@H]3[C@@H](COc2c1)CN4N3CCC4=O;
    C2N4N(C3c1ccc(OC)cc1OCC23)CCC4=O; COc1c
    cc2c(c1)OCC3C2N4CCC(=O)N4C3; COc1ccc2c(c
    1)OC[C@@H]3[C@H]2N4CCC(=O)N4C3; COc1ccc2
    [CH]3[CH](COc2c1)CN4N3CCC4=O    		 (6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
    26010
    JQE    		 1 C10 H6 Cl2 O2 S InChI=1S/C10H6Cl2O2S/c11-
    5-1-2-8-6(3-5)7(4-9(13)14
    )10(12)15-8/h1-3H,4H2,(H,
    13,14);
    BCQFHYKPVHGTMB-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O; OC(=O)Cc
    1c(Cl)sc2ccc(Cl)cc12    		 2-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic acid
    26011
    JQF
    CHEMBL1572993
    ZINC000018051544    		 2 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c1-12
    (2)11-17(23)20-14-9-7-13(
    8-10-14)18-21-16-6-4-3-5-
    15(16)19(24)22-18/h3-10,1
    2H,11H2,1-2H3,(H,20,23)(H
    ,21,22,24);
    IJWQZPJVSBDCPK-UHFFFAOYSA-N    		 CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N
    2; O=C(Nc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3)
    CC(C)C    		 3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)BUTANAMIDE
    26012
    JQG    		 3 C17 H32 N4 O9 P InChI=1S/C17H32N4O9P/c1-1
    1(2)13(21-10-22)15(25)20-
    8-7-18-12(23)5-6-19-16(26
    )14(24)17(3,4)9-30-31(27,
    28)29/h10-11,13-14,24H,5-
    9H2,1-4H3,(H,18,23)(H,19,
    26)(H,20,25)(H,21,22)(H,2
    7,28,29)/t13-,14-/m0/s1;
    SZJRFDKIBVCSLN-KBPBESRZSA-N    		 CC(C)[C@H](NC=O)C(=O)NCCNC(=O)CCNC(=O)[C
    @H](O)C(C)(C)CO[P](O)(=O)=O; CC(C)[C@@H]
    (C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP
    (=O)(=O)O)O)NC=O; CC(C)[CH](NC=O)C(=O)NC
    CNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O
    )=O; CC(C)C(C(=O)NCCNC(=O)CCNC(=O)C(C(C)
    (C)COP(=O)(=O)O)O)NC=O    		 (2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide
    26013
    JQH    		 2 C30 H35 N4 O9 P InChI=1S/C30H35N4O9P/c1-1
    5-10-20-24-23(16(15)2)29(
    3,4)12-18-11-19(17-8-6-5-
    7-9-17)30(34(18)24)26(31-
    28(39)32-27(30)38)33(20)1
    3-21(35)25(37)22(36)14-43
    -44(40,41)42/h5-11,18,21-
    22,25,35-37H,12-14H2,1-4H
    3,(H,32,38,39)(H2,40,41,4
    2)/t18-,21+,22-,25+,30+/m
    1/s1;
    PESIXFCXBGLILZ-QNFINUSWSA-N    		 Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5(C(=C4
    )c6ccccc6)C(=O)NC(=O)N=C5N2C[C@@H]([C@@H
    ]([C@@H](COP(=O)(O)O)O)O)O)(C)C; Cc1cc2c
    3c(c1C)C(CC4N3C5(C(=C4)c6ccccc6)C(=O)NC(
    =O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C;
    Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O
    )=O)C3=NC(=O)NC(=O)[C]34[N]5[CH](CC(C)(C
    )c(c1C)c25)C=C4c6ccccc6; Cc1cc2N(C[C@H](
    O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=NC(=O
    )NC(=O)[C@@]34[N@@]5[C@@H](CC(C)(C)c(c1C
    )c25)C=C4c6ccccc6    		 prFMN cofactor and phenylpropiolic acid adduct
    26014
    JQI    		 2 C31 H55 B N8 O6 InChI=1S/C31H55BN8O6/c1-2
    0(2)17-27(32(45)46)40-30(
    44)25(12-5-7-16-34)39-29(
    43)24(11-4-6-15-33)38-28(
    42)19-23-10-8-9-22(18-23)
    13-14-26(41)21(3)37-31(35
    )36/h8-10,18,20-21,24-25,
    27,45-46H,4-7,11-17,19,33
    -34H2,1-3H3,(H,38,42)(H,3
    9,43)(H,40,44)(H4,35,36,3
    7)/t21?,24-,25-,27-/m0/s1;
    CMFRRGVPVDGVRV-QUCWNPHKSA-N    		 CC(C)C[CH](NC(=O)[CH](CCCCN)NC(=O)[CH](C
    CCCN)NC(=O)Cc1cccc(CCC(=O)C(C)NC(N)=N)c1
    )B(O)O; CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC
    (=O)[C@H](CCCCN)NC(=O)Cc1cccc(CCC(=O)C(C
    )NC(N)=N)c1)B(O)O; B([C@H](CC(C)C)NC(=O)
    [C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1c
    ccc(c1)CCC(=O)C(C)NC(=N)N)(O)O; B(C(CC(C
    )C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)Cc1
    cccc(c1)CCC(=O)C(C)NC(=N)N)(O)O    		 [(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid;
    (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL;
    NEOMYCIN A;
    NEAMINE;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside
    26015
    JQJ    		 1 O54 V20 InChI=1S/26H2O.28O.20V/h2
    6*1H2;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;/q;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;18*+1;2*+4/p-26;
    YKPFHFIARSLXOW-UHFFFAOYSA-A    		 [O][V]1(O2[V]34(O[V]56(O[V]78(O1[V]91(O7
    [V]7%10(O8[V]8%11(O7[V]7%12(O8[V]8(O%115
    )(O6[V]5(O3)(O8[V]3(O7)(O5[V]56(O3[V](O3
    [V](O%12)(O%10)(O7[V]3(O5)(O3[V]7(O9)(O5
    [V]2(O1)(O4[V]53(O6)[O])[O])[O])[O])[O])
    ([O])O[V]([O])([O])([O])[O])[O])[O])[O])
    [O])[O])[O])[O])[O])[O])[O])[O])O[V]([O]
    )([O])([O])[O]; O.O.O.O.O.O.O.O.O.O.O.O.
    O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V]1O[V]
    (O[V]2O[V]O2)O[V]3O[V]4O[V]5O[V]6O[V](O[
    V])O[V]7(O[V]8O[V]O[V](O6)O[V]9O[V](O9)O
    [V](O8)O[V](O1)(O3)O[V](O4)O7)O5    		 Polyoxidovanadate complex
    26016
    JQK    		 1 C30 H39 N4 O9 P InChI=1S/C30H39N4O9P/c1-1
    6-12-20-24-23(17(16)2)30(
    3,4)13-19(11-10-18-8-6-5-
    7-9-18)34(24)25-27(31-29(
    39)32-28(25)38)33(20)14-2
    1(35)26(37)22(36)15-43-44
    (40,41)42/h5-9,12,19,21-2
    2,26,35-37H,10-11,13-15H2
    ,1-4H3,(H2,40,41,42)(H2,3
    1,32,38,39)/t19-,21+,22-,
    26+/m1/s1;
    XFXQWHPAGKZXHS-MRESPNAKSA-N    		 Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=
    O)(O)O)O)O)O)N=C(NC4=O)O)CCc5ccccc5)(C)C
    ; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)
    (O)=O)C3=C(N4[CH](CCc5ccccc5)CC(C)(C)c(c
    1C)c24)C(=O)NC(=N3)O; Cc1cc2c3c(c1C)C(C[
    C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(
    =O)(O)O)O)O)O)N=C(NC4=O)O)CCc5ccccc5)(C)
    C; Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P
    ](O)(O)=O)C3=C(N4[C@H](CCc5ccccc5)CC(C)(
    C)c(c1C)c24)C(=O)NC(=N3)O    		 [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]pentyl] dihydrogen phosphate
    26017
    JQL    		 1 C24 H24 N6 O2 InChI=1S/C24H24N6O2/c1-16
    -7-6-11-30(16)24(32)19-14
    -25-28(2)22(19)23(31)26-1
    8-10-12-29-15-20(27-21(29
    )13-18)17-8-4-3-5-9-17/h3
    -5,8-10,12-16H,6-7,11H2,1
    -2H3,(H,26,31);
    HONRTOICGWVZKJ-UHFFFAOYSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccc
    cc1)N1CCCC1C; CC1CCCN1C(=O)c2cnn(c2C(=O)
    Nc3ccn4cc(nc4c3)c5ccccc5)C; C[C@@H]1CCCN
    1C(=O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5c
    cccc5; C[C@@H]1CCCN1C(=O)c2cnn(c2C(=O)Nc
    3ccn4cc(nc4c3)c5ccccc5)C; C[CH]1CCCN1C(=
    O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc
    5    		 1-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    26018
    JQN
    CHEMBL4462187
    ZINC000263621010    		 1 C17 H15 N O2 S InChI=1S/C17H15NO2S/c1-11
    -2-5-14(6-3-11)21-10-16(1
    9)12-4-7-15-13(8-12)9-17(
    20)18-15/h2-8H,9-10H2,1H3
    ,(H,18,20);
    RXONTIZYFOQKAA-UHFFFAOYSA-N    		 Cc1ccc(SCC(=O)c2ccc3NC(=O)Cc3c2)cc1; Cc1
    ccc(cc1)SCC(=O)c2ccc3c(c2)CC(=O)N3    		 5-[2-(4-methylphenyl)sulfanylethanoyl]-1,3-dihydroindol-2-one
    26019
    JQO    		 4 C17 H27 F N2 O4 S InChI=1S/C17H27FN2O4S/c1-
    11(2)9-14(10-21)19-17(22)
    16(12(3)4)20-25(23,24)15-
    7-5-13(18)6-8-15/h5-8,11-
    12,14,16,20-21H,9-10H2,1-
    4H3,(H,19,22)/t14-,16-/m0
    /s1;
    IBRVWKVLICVNRM-HOCLYGCPSA-N    		 CC(C)C[CH](CO)NC(=O)[CH](N[S](=O)(=O)c1c
    cc(F)cc1)C(C)C; CC(C)CC(CO)NC(=O)C(C(C)C
    )NS(=O)(=O)c1ccc(cc1)F; CC(C)C[C@@H](CO)
    NC(=O)[C@@H](N[S](=O)(=O)c1ccc(F)cc1)C(C
    )C; CC(C)C[C@@H](CO)NC(=O)[C@H](C(C)C)NS
    (=O)(=O)c1ccc(cc1)F    		 (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]butanamide
    26020
    JQP
    CHEMBL4521096    		 2 C26 H27 F N6 InChI=1S/C26H27FN6/c1-17-
    13-18(2)15-21(14-17)31-26
    -29-12-9-23(32-26)25-24(1
    9-3-5-20(27)6-4-19)30-16-
    33(25)22-7-10-28-11-8-22/
    h3-6,9,12-16,22,28H,7-8,1
    0-11H2,1-2H3,(H,29,31,32);
    DGOVBHLIYNOJOQ-UHFFFAOYSA-N    		 Cc1cc(C)cc(Nc2nccc(n2)c3n(cnc3c4ccc(F)cc
    4)C5CCNCC5)c1; c2(nc(Nc1cc(C)cc(C)c1)ncc
    2)c5c(c3ccc(F)cc3)ncn5C4CCNCC4; Cc1cc(cc
    (c1)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc
    5)F)C    		 N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
    26021
    JQQ    		 1 C30 H38 F N4 O9 P InChI=1S/C30H38FN4O9P/c1-
    15-10-19-24-23(16(15)2)30
    (3,4)12-20(18(31)11-17-8-
    6-5-7-9-17)35(24)25-27(32
    -29(40)33-28(25)39)34(19)
    13-21(36)26(38)22(37)14-4
    4-45(41,42)43/h5-10,18,20
    -22,26,36-38H,11-14H2,1-4
    H3,(H2,41,42,43)(H2,32,33
    ,39,40)/t18-,20-,21-,22+,
    26-/m0/s1;
    ZZALFCQGXPOUSV-UAMVHEEZSA-N    		 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O
    )=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)[CH](F
    )Cc5ccccc5)C(=O)NC(=N3)O; Cc1cc2N(C[C@H]
    (O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4
    [C@@H](CC(C)(C)c(c1C)c24)[C@@H](F)Cc5ccc
    cc5)C(=O)NC(=N3)O; Cc1cc2c3c(c1C)C(CC(N3
    C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)N=C(NC4=
    O)O)C(Cc5ccccc5)F)(C)C; Cc1cc2c3c(c1C)C(
    C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](CO
    P(=O)(O)O)O)O)O)N=C(NC4=O)O)[C@H](Cc5ccc
    cc5)F)(C)C    		 [(2~{R},3~{S},4~{S})-5-[(16~{S})-16-[(1~{S})-1-fluoranyl-2-phenyl-ethyl]-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate
    26022
    JQR
    CHEMBL5314441    		 1 C20 H19 N3 O4 S InChI=1S/C20H19N3O4S/c1-1
    2-4-5-14(11-21-12)19(25)2
    3-20-22-16(15-3-2-8-27-15
    )18(28-20)17(24)13-6-9-26
    -10-7-13/h2-5,8,11,13H,6-
    7,9-10H2,1H3,(H,22,23,25);
    KMFLQPJJHQNKKF-UHFFFAOYSA-N    		 Cc1ccc(cn1)C(=O)Nc2nc(c(s2)C(=O)C3CCOCC3
    )c4ccco4; Cc1ccc(cn1)C(=O)Nc2sc(C(=O)C3C
    COCC3)c(n2)c4occc4    		 ~{N}-[4-(furan-2-yl)-5-(oxan-4-ylcarbonyl)-1,3-thiazol-2-yl]-6-methyl-pyridine-3-carboxamide
    26023
    JQS    		 6 C10 H15 N4 O9 P InChI=1S/C10H15N4O9P/c11-
    2-12-8-5(10(17)18)13-3-14
    (8)9-7(16)6(15)4(23-9)1-2
    2-24(19,20)21/h2-4,6-7,9,
    15-16H,1H2,(H2,11,12)(H,1
    7,18)(H2,19,20,21)/t4-,6-
    ,7-,9-/m1/s1;
    CEVAZLJDKSQTJT-FJGDRVTGSA-N    		 c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N=CN
    )C(=O)O; NC=Nc1n(cnc1C(O)=O)[C@@H]2O[C@H
    ](CO[P](O)(O)=O)[C@@H](O)[C@H]2O; c2(ncn
    (C1C(O)C(O)C(COP(O)(O)=O)O1)c2N=[C@H]N)C
    (O)=O; c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H
    ](O2)COP(=O)(O)O)O)O)/N=C\N)C(=O)O; NC=N
    c1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)
    [CH](O)[CH]2O    		 5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
    26024
    JQT    		 4 C36 H33 Cl N2 O7 InChI=1S/C36H33ClN2O7/c1-
    22-26(6-3-7-29(22)25-8-9-
    32-35(14-25)44-11-10-43-3
    2)21-46-34-16-33(45-20-24
    -5-2-4-23(12-24)17-38)27(
    13-30(34)37)18-39-19-28(4
    0)15-31(39)36(41)42/h2-9,
    12-14,16,28,31,40H,10-11,
    15,18-21H2,1H3,(H,41,42)/
    t28-,31+/m1/s1;
    QBXVXKRWOVBUDB-MVSFAKPFSA-N    		 Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4C
    l)CN5C[C@@H](C[C@H]5C(=O)O)O)OCc6cccc(c6
    )C#N; Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C
    [CH](O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OCC
    Oc6c5; Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc
    (c(cc4Cl)CN5CC(CC5C(=O)O)O)OCc6cccc(c6)C
    #N; Cc1c(COc2cc(OCc3cccc(c3)C#N)c(CN4C[C
    @H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OCC
    Oc6c5    		 (2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid
    26025
    JQU    		 4 C18 H14 N4 O S InChI=1S/C18H14N4OS/c1-12
    -14-11-16(20-17(23)13-7-3
    -2-4-8-13)24-18(14)22(21-
    12)15-9-5-6-10-19-15/h2-1
    1H,1H3,(H,20,23);
    SDTFXLSMMOZWHK-UHFFFAOYSA-N    		 Cc1nn(c2sc(NC(=O)c3ccccc3)cc12)c4ccccn4;
    Cc1c2cc(sc2n(n1)c3ccccn3)NC(=O)c4ccccc4
    ; O=C(Nc1cc2c(C)nn(c3ccccn3)c2s1)c1ccccc
    1    		 N-[3-methyl-1-(pyridin-2-yl)-1H-thieno[2,3-c]pyrazol-5-yl]benzamide
    26026
    JQV    		 1 C52 H76 N4 O17 S InChI=1S/C52H76N4O17S/c1-
    29(16-17-42(73-52(62)45(6
    6-11)27-63-8)33(5)48(71-3
    4(6)58)30(2)18-19-56(7)28
    -57)43(65-10)23-44-32(4)4
    1(64-9)14-13-15-46-53-38(
    25-68-46)50-55-39(26-70-5
    0)51-54-37(24-69-51)49(67
    -12)31(3)40(60)22-36(74)2
    0-35(59)21-47(61)72-44/h1
    3,15,18-19,24-26,28-33,35
    -36,41-45,48-49,59,74H,14
    ,16-17,20-23,27H2,1-12H3/
    b15-13+,19-18+/t29-,30+,3
    1-,32+,33-,35-,36-,41-,42
    +,43-,44-,45+,48+,49-/m0/
    s1;
    ISNVVRLBNLYOMT-LPKPTKPUSA-N    		 CC1C(CC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C(
    C(C(=O)CC(CC(CC(=O)OC1CC(C(C)CCC(C(C)C(C
    (C)C=CN(C)C=O)OC(=O)C)OC(=O)C(COC)OC)OC)
    O)S)C)OC)OC; C[C@@H]1[C@H](C/C=C/c2nc(co
    2)-c3nc(co3)-c4nc(co4)[C@H]([C@H](C(=O)C
    [C@H](C[C@@H](CC(=O)O[C@H]1CC([C@@H](C)C
    C[C@H]([C@H](C)[C@@H]([C@H](C)/C=C/N(C)C
    =O)OC(=O)C)OC(=O)[C@@H](COC)OC)OC)O)S)C)
    OC)OC; COC[C@@H](OC)C(=O)O[C@H](CC[C@H](
    C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](S
    )CC(=O)[C@H](C)[C@H](OC)c2coc(n2)c3coc(n
    3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)OC)[C@
    H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O;
    COC[CH](OC)C(=O)O[CH](CC[CH](C)[CH](C[C
    H]1OC(=O)C[CH](O)C[CH](S)CC(=O)[CH](C)[C
    H](OC)c2coc(n2)c3coc(n3)c4coc(C=CC[CH](O
    C)[CH]1C)n4)OC)[CH](C)[CH](OC(C)=O)[CH](
    C)C=CN(C)C=O; n2c3c1nc(co1)C(C(C(CC(CC(C
    C(=O)OC(C(C(CC=Cc4nc(c2oc3)co4)OC)C)CC(C
    (CCC(OC(C(COC)OC)=O)C(C)C(C(C=[C@H]N(C=O
    )C)C)OC(C)=O)C)OC)O)S)=O)C)OC    		 Mycalolide B;
    MycB;
    Myc;
    Myb
    26027
    JQW    		 1 C12 H8 Cl2 N4 InChI=1S/C12H8Cl2N4/c13-8
    -2-1-6-7(5-17-11(6)10(8)1
    4)9-3-4-16-12(15)18-9/h1-
    5,17H,(H2,15,16,18);
    QTGPPZWMCRJECL-UHFFFAOYSA-N    		 c1cc(c(c2c1c(c[nH]2)c3ccnc(n3)N)Cl)Cl; N
    c1nccc(n1)c2c[nH]c3c(Cl)c(Cl)ccc23    		 4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine
    26028
    JQX    		 1 C22 H24 Br Cl N2 O2 InChI=1S/C22H24BrClN2O2/c
    1-28-20-4-2-3-19(21(20)23
    )22(27)26-12-11-25-13-16(
    7-10-18(25)14-26)15-5-8-1
    7(24)9-6-15/h2-6,8-9,16,1
    8H,7,10-14H2,1H3/t16-,18+
    /m0/s1;
    BKTASVDLNMGMFP-FUHWJXTLSA-N    		 COc1cccc(c1Br)C(=O)N2CCN3C[C@H](CC[C@@H]
    3C2)c4ccc(Cl)cc4; COc1cccc(c1Br)C(=O)N2C
    CN3C[C@H](CC[C@@H]3C2)c4ccc(cc4)Cl; COc1
    cccc(c1Br)C(=O)N2CCN3CC(CCC3C2)c4ccc(cc4
    )Cl; COc1cccc(c1Br)C(=O)N2CCN3C[CH](CC[C
    H]3C2)c4ccc(Cl)cc4    		 [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-bromanyl-3-methoxy-phenyl)methanone
    26029
    JQY
    CHEMBL4452281    		 2 C26 H27 F N6 InChI=1S/C26H27FN6/c1-17-
    3-8-21(15-18(17)2)31-26-2
    9-14-11-23(32-26)25-24(19
    -4-6-20(27)7-5-19)30-16-3
    3(25)22-9-12-28-13-10-22/
    h3-8,11,14-16,22,28H,9-10
    ,12-13H2,1-2H3,(H,29,31,3
    2);
    OGDBBVMMKPWVLG-UHFFFAOYSA-N    		 c4(c3c(c1ccc(F)cc1)ncn3C2CCNCC2)ccnc(n4)
    Nc5ccc(c(C)c5)C; Cc1ccc(Nc2nccc(n2)c3n(c
    nc3c4ccc(F)cc4)C5CCNCC5)cc1C; Cc1ccc(cc1
    C)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)
    F    		 N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
    26030
    JQZ    		 3 C31 H36 N4 O11 P InChI=1S/C31H36N4O11P/c1-
    14-10-17-24-22(15(14)2)30
    (3,4)11-18-21(26(39)40)23
    (16-8-6-5-7-9-16)31(35(18
    )24)27(32-29(42)33-28(31)
    41)34(17)12-19(36)25(38)2
    0(37)13-46-47(43,44)45/h5
    -10,18-20,25,36-38H,11-13
    H2,1-4H3,(H,39,40)(H2,43,
    44,45)(H2,32,33,41,42)/t1
    8-,19-,20+,25-/m0/s1;
    ADKLHBNMILEONB-KSYXXAMZSA-N    		 CC1=CC2=[N](C3=C4(C(=C([C@H]5[N]4=C2C(=C
    1C)C(C5)(C)C)C(=O)O)c6ccccc6)C(=O)NC(=O)
    N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O
    )O; Cc1cc2c3c(c1C)C(C)(C)C[CH]4C(=C(c5cc
    ccc5)[c]6(C(=O)NC(=O)Nc6[n]2C[CH](O)[CH]
    (O)[CH](O)CO[P](O)(O)=O)[n]34)C(O)=O; CC
    1=CC2=[N](C3=C4(C(=C(C5[N]4=C2C(=C1C)C(C
    5)(C)C)C(=O)O)c6ccccc6)C(=O)NC(=O)N3)CC(
    C(C(COP(=O)(O)O)O)O)O; Cc1cc2c3c(c1C)C(C
    )(C)C[C@H]4C(=C(c5ccccc5)[c]6(C(=O)NC(=O
    )Nc6[n]2C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(O)=O)[n]34)C(O)=O    		 prFMN cofactor and phenylpropiolic acid
    26031
    JR0    		 1 C34 H39 N7 O5 InChI=1S/C34H39N7O5/c1-22
    -19-27(31(42)35-21-23-7-5
    -4-6-8-23)38-34(36-22)41-
    13-11-24(12-14-41)32(43)3
    9-15-17-40(18-16-39)33(44
    )28-20-25-26(37-28)9-10-2
    9(45-2)30(25)46-3/h4-10,1
    9-20,24,37H,11-18,21H2,1-
    3H3,(H,35,42);
    PJHZEAWAAMNJHJ-UHFFFAOYSA-N    		 O=C(C1CCN(CC1)c1nc(C)cc(n1)C(=O)NCc1cccc
    c1)N1CCN(CC1)C(=O)c1cc2c(OC)c(OC)ccc2[NH
    ]1; Cc1cc(nc(n1)N2CCC(CC2)C(=O)N3CCN(CC3
    )C(=O)c4cc5c([nH]4)ccc(c5OC)OC)C(=O)NCc6
    ccccc6; COc1ccc2[nH]c(cc2c1OC)C(=O)N3CCN
    (CC3)C(=O)C4CCN(CC4)c5nc(C)cc(n5)C(=O)NC
    c6ccccc6    		 N-benzyl-2-{4-[4-(4,5-dimethoxy-1H-indole-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl}-6-methylpyrimidine-4-carboxamide
    26032
    JR2
    CHEMBL3318486
    ZINC000205037570    		 6 C10 H13 N5 InChI=1S/C10H13N5/c11-10-
    13-8-7(3-4-12-8)9(14-10)1
    5-5-1-2-6-15/h3-4H,1-2,5-
    6H2,(H3,11,12,13,14);
    AZLCKCSXUACTMA-UHFFFAOYSA-N    		 c1c[nH]c2c1c(nc(n2)N)N3CCCC3; Nc1nc2[nH]
    ccc2c(n1)N3CCCC3; n1c(nc(c2ccnc12)N3CCCC
    3)N    		 4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
    26033
    JR3    		 1 C24 H28 Cl Ir N4 O5 S InChI=1S/C14H14N4O5S.C10H
    15.ClH.Ir/c15-24(22,23)11
    -3-1-9(2-4-11)18-13(20)8-
    17-14(21)12-7-10(19)5-6-1
    6-12;1-6-7(2)9(4)10(5)8(6
    )3;;/h1-7H,8H2,(H5,15,16,
    17,18,19,20,21,22,23);1-5
    H3;1H;/q;;;+2/p-2;
    VRRHWAWSKBMLCQ-UHFFFAOYSA-L    		 CC1C(C)C(C)C(C)C1C.N[S](=O)(=O)c2ccc(NC(
    =O)CN([Ir]Cl)C(=O)c3cc(O)ccn3)cc2; CC12C
    3([Ir]1456(C2(C4(C53C)C)C)([N]7=CC=C(C=C
    7C(=O)N6CC(=O)Nc8ccc(cc8)S(=O)(=O)N)O)Cl
    )C    		 2-(9-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8-diaza-9$l^{8}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{8}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
    26034
    JR4
    CHEMBL4284812
    ZINC000064976536    		 1 C17 H18 F N3 O3 S InChI=1S/C17H18FN3O3S/c1-
    11-8-14-15(21(3)17(22)20(
    14)2)9-16(11)25(23,24)19-
    10-12-4-6-13(18)7-5-12/h4
    -9,19H,10H2,1-3H3;
    HJRSXSGULYKETP-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2cc(c(C)cc12)[S](=O)(=O)NCc
    3ccc(F)cc3; Cc1cc2c(cc1S(=O)(=O)NCc3ccc(
    cc3)F)N(C(=O)N2C)C    		 ~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide
    26035
    JR5
    ZINC000035596684    		 1 C18 H21 F N4 O3 S InChI=1S/C18H21FN4O3S/c1-
    22-17(14-4-2-5-15(14)21-2
    2)20-18(24)16-6-3-11-23(1
    6)27(25,26)13-9-7-12(19)8
    -10-13/h7-10,16H,2-6,11H2
    ,1H3,(H,20,24)/t16-/m0/s1;
    ZYGWHQCDHVLXGI-INIZCTEOSA-N    		 Cn1nc2CCCc2c1NC(=O)[C@@H]3CCCN3[S](=O)(=
    O)c4ccc(F)cc4; Cn1c(c2c(n1)CCC2)NC(=O)C3
    CCCN3S(=O)(=O)c4ccc(cc4)F; Cn1c(c2c(n1)C
    CC2)NC(=O)[C@@H]3CCCN3S(=O)(=O)c4ccc(cc4
    )F; Cn1nc2CCCc2c1NC(=O)[CH]3CCCN3[S](=O)
    (=O)c4ccc(F)cc4    		 (2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide
    26036
    JR6
    ZINC000023135722    		 1 C16 H19 N3 O2 S InChI=1S/C16H19N3O2S/c1-1
    9-16(13-4-3-5-14(13)18-19
    )17-15(20)10-22-12-8-6-11
    (21-2)7-9-12/h6-9H,3-5,10
    H2,1-2H3,(H,17,20);
    HLIFAMDWHQBTKJ-UHFFFAOYSA-N    		 Cn1c(c2c(n1)CCC2)NC(=O)CSc3ccc(cc3)OC; C
    Oc1ccc(SCC(=O)Nc2n(C)nc3CCCc23)cc1    		 2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide
    26037
    JR7
    ZINC000005008289    		 6 C12 H11 Cl N2 O S InChI=1S/C12H11ClN2OS/c1-
    2-11(16)15-12-14-10(7-17-
    12)8-3-5-9(13)6-4-8/h3-7H
    ,2H2,1H3,(H,14,15,16);
    NRCYQWNSXCXBPN-UHFFFAOYSA-N    		 CCC(=O)Nc1nc(cs1)c2ccc(cc2)Cl; C(C)C(=O)
    Nc1scc(n1)c2ccc(Cl)cc2; CCC(=O)Nc1scc(n1
    )c2ccc(Cl)cc2    		 N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
    26038
    JR8    		 1 C25 H31 Cl Ir N3 O4 S InChI=1S/C15H16ClN3O4S.C1
    0H15.Ir/c16-19(15(21)14-1
    0-12(20)7-8-18-14)9-1-2-1
    1-3-5-13(6-4-11)24(17,22)
    23;1-6-7(2)9(4)10(5)8(6)3
    ;/h3-8,10H,1-2,9H2,(H,18,
    20)(H2,17,22,23);1-5H3;;
    UQECZGXOJIIWPV-UHFFFAOYSA-N    		 CC12C3([Ir]1456(C2(C4(C53C)C)C)[N]7=CC=C
    (C=C7C(=O)[N]6(CCCc8ccc(cc8)S(=O)(=O)N)C
    l)O)C; [Ir].CC1C(C)C(C)C(C)C1C.N[S](=O)(
    =O)c2ccc(CCCN(Cl)C(=O)c3cc(O)ccn3)cc2    		 4-[3-(8-chloranyl-2',3',4',5',6'-pentamethyl-4-oxidanyl-7-oxidanylidene-spiro[1$l^{4},8$l^{4}-diaza-9$l^{7}-iridabicyclo[4.3.0]nona-1,3,5-triene-9,1'-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexane]-8-yl)propyl]benzenesulfonamide
    26039
    JR9
    ZINC000263620946    		 1 C21 H18 Br N5 O2 InChI=1S/C21H18BrN5O2/c22
    -15-10-18-17(28-12-29-18)
    9-14(15)8-16-20(25-11-13-
    4-2-1-3-5-13)27-7-6-24-19
    (23)21(27)26-16/h1-7,9-10
    ,25H,8,11-12H2,(H2,23,24);
    QOEANVPMVDTINQ-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2c(nc3n2ccnc3N)Cc4cc5c(cc4B
    r)OCO5; Nc1nccn2c(NCc3ccccc3)c(Cc4cc5OCO
    c5cc4Br)nc12; Brc1c(cc2OCOc2c1)Cc4nc5c(n
    ccn5c4NCc3ccccc3)N    		 N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine
    26040
    JRA    		 12 C33 H36 N4 O6 InChI=1S/C33H36N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7-8,13-15,19-20,34H,1
    -2,9-12H2,3-6H3,(H,36,43)
    (H,37,42)(H,38,39)(H,40,4
    1)/b26-13-,27-14-,29-15-/
    t19-,20+/m1/s1;
    WLDQKQLRZDEERT-YTUMONHESA-N    		 C[C@@H]1[C@H](C=C)C(/NC1=O)=C/C2=N\C(=C/
    c3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC
    (O)=O)C(=C2C)CCC(O)=O; Cc1c(c([nH]c1C=C2
    C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(
    C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O; Cc1
    c(c([nH]c1/C=C\2/C(=C(C(=O)N2)C=C)C)/C=C
    \3/C(=C(C(=N3)/C=C\4/[C@H]([C@H](C(=O)N4
    )C)C=C)C)CCC(=O)O)CCC(=O)O; C[CH]1[CH](C
    =C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C
    (=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O    		 3-[2-[(~{Z})-[5-[(~{Z})-[(3~{S},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    26041
    JRB
    ZINC000001865784    		 1 C10 H15 N3 InChI=1S/C10H15N3/c11-9-3
    -1-2-4-10(9)13-7-5-12-6-8
    -13/h1-4,12H,5-8,11H2;
    TZWRXFPFRACRLO-UHFFFAOYSA-N    		 c1c(c(ccc1)N2CCNCC2)N; c1ccc(c(c1)N)N2CC
    NCC2; Nc1ccccc1N2CCNCC2    		 2-PIPERAZIN-1-YL-ANILINE
    26042
    JRC    		 4 C24 H24 N6 O2 InChI=1S/C24H24N6O2/c1-16
    -7-6-11-30(16)24(32)19-14
    -25-28(2)22(19)23(31)26-1
    8-10-12-29-15-20(27-21(29
    )13-18)17-8-4-3-5-9-17/h3
    -5,8-10,12-16H,6-7,11H2,1
    -2H3,(H,26,31)/t16-/m1/s1;
    HONRTOICGWVZKJ-MRXNPFEDSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1cc2nc(cn2cc1)c1ccc
    cc1)N1CCCC1C; CC1CCCN1C(=O)c2cnn(c2C(=O)
    Nc3ccn4cc(nc4c3)c5ccccc5)C; C[C@@H]1CCCN
    1C(=O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5c
    cccc5; C[C@@H]1CCCN1C(=O)c2cnn(c2C(=O)Nc
    3ccn4cc(nc4c3)c5ccccc5)C; C[CH]1CCCN1C(=
    O)c2cnn(C)c2C(=O)Nc3ccn4cc(nc4c3)c5ccccc
    5    		 1-methyl-4-[(2R)-2-methylpyrrolidine-1-carbonyl]-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
    26043
    JRD    		 2 C17 H17 N3 O2 S InChI=1S/C17H17N3O2S/c1-3
    -16(21)20(10-14-9-12(2)19
    -22-14)17-18-15(11-23-17)
    13-7-5-4-6-8-13/h4-9,11H,
    3,10H2,1-2H3;
    CFQVOLILATVGHO-UHFFFAOYSA-N    		 CCC(=O)N(Cc1cc(no1)C)c2nc(cs2)c3ccccc3;
    CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3;
    O=C(N(c2scc(c1ccccc1)n2)Cc3onc(C)c3)CC    		 N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
    26044
    JRE    		 2 C16 H17 Cl N4 O2 InChI=1S/C16H17ClN4O2/c1-
    9(22)14-12(7-19-8-13(14)1
    7)11-5-10-3-2-4-21(16(18)
    23)15(10)20-6-11/h5-9,22H
    ,2-4H2,1H3,(H2,18,23)/t9-
    /m0/s1;
    QDAISIXQQMBVSS-VIFPVBQESA-N    		 C[CH](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2)C(N)
    =O; C[C@H](O)c1c(Cl)cncc1c2cnc3N(CCCc3c2
    )C(N)=O; CC(c1c(cncc1Cl)c2cc3c(nc2)N(CCC
    3)C(=O)N)O; C[C@@H](c1c(cncc1Cl)c2cc3c(n
    c2)N(CCC3)C(=O)N)O    		 6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide
    26045
    JRF
    CHEMBL1306462
    ZINC000001001156    		 3 C13 H6 F3 N3 O InChI=1S/C13H6F3N3O/c14-1
    3(15,16)8-5-11(20)19-10-4
    -2-1-3-9(10)18-12(19)7(8)
    6-17/h1-5,20H;
    NSMPADIWUYJQKF-UHFFFAOYSA-N    		 Oc1cc(c(C#N)c2nc3ccccc3n12)C(F)(F)F; c1c
    cc2c(c1)nc3n2c(cc(c3C#N)C(F)(F)F)O    		 1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile;
    1-Hydroxy-3-trifluoromethyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
    26046
    JRG
    CHEMBL593097
    ZINC000049757183    		 1 C19 H26 I N3 O6 S InChI=1S/C19H26IN3O6S/c1-
    30-11-9-15(18(27)28)23-19
    (29)22-14(17(25)26)4-2-3-
    10-21-16(24)12-5-7-13(20)
    8-6-12/h5-8,14-15H,2-4,9-
    11H2,1H3,(H,21,24)(H,25,2
    6)(H,27,28)(H2,22,23,29)/
    t14-,15-/m0/s1;
    AWPLYTCEHNMVNJ-GJZGRUSLSA-N    		 CSCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=
    O)c1ccc(cc1)I)C(=O)O; CSCCC(C(=O)O)NC(=O
    )NC(CCCCNC(=O)c1ccc(cc1)I)C(=O)O; CSCC[C
    H](NC(=O)N[CH](CCCCNC(=O)c1ccc(I)cc1)C(O
    )=O)C(O)=O; CSCC[C@H](NC(=O)N[C@@H](CCCC
    NC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O; O=C(c1c
    cc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)C
    CSC    		 N~2~-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
    26047
    JRH    		 3 C25 H35 N4 O9 P InChI=1S/C25H35N4O9P/c1-1
    1-6-15-19-18(13(11)3)24(4
    ,5)8-14-7-12(2)25(29(14)1
    9)21(26-23(34)27-22(25)33
    )28(15)9-16(30)20(32)17(3
    1)10-38-39(35,36)37/h6,12
    ,14,16-17,20,30-32H,7-10H
    2,1-5H3,(H,27,33,34)(H2,3
    5,36,37)/t12-,14-,16+,17-
    ,20+,25+/m1/s1;
    FBBFRJDRDBTJFO-VOBMUHBHSA-N    		 Cc1cc2c3c(c1C)C(CC4N3C5(C(C4)C)C(=O)NC(=
    O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C; C
    [C@@H]1C[C@@H]2CC(C)(C)c3c(C)c(C)cc4N(C[
    C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C5=
    NC(=O)NC(=O)[C@]15[N@]2c34; C[CH]1C[CH]2
    CC(C)(C)c3c(C)c(C)cc4N(C[CH](O)[CH](O)[C
    H](O)CO[P](O)(O)=O)C5=NC(=O)NC(=O)[C]15[
    N]2c34; Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@
    ]5([C@@H](C4)C)C(=O)NC(=O)N=C5N2C[C@@H](
    [C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C    		 prFMN cofactor and crotonic acid adduct
    26048
    JRI    		 8 C20 H22 F N5 O2 InChI=1S/C20H22FN5O2/c1-1
    2-10-26(11-18(28-12)20(27
    )25-16-9-23-8-15(16)21)17
    -5-4-13(7-22)19-14(17)3-2
    -6-24-19/h2-6,12,15-16,18
    ,23H,8-11H2,1H3,(H,25,27)
    /t12-,15-,16+,18-/m1/s1;
    BLEGXEJTJXNGSC-GMLZMKKNSA-N    		 C[C@@H]1CN(C[C@@H](O1)C(=O)N[C@H]2CNC[C@
    H]2F)c3ccc(C#N)c4ncccc34; C[CH]1CN(C[CH]
    (O1)C(=O)N[CH]2CNC[CH]2F)c3ccc(C#N)c4ncc
    cc34; C[C@@H]1CN(C[C@@H](O1)C(=O)N[C@H]2
    CNC[C@H]2F)c3ccc(c4c3cccn4)C#N; CC1CN(CC
    (O1)C(=O)NC2CNCC2F)c3ccc(c4c3cccn4)C#N    		 (2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3S,4R)-4-fluoranylpyrrolidin-3-yl]-6-methyl-morpholine-2-carboxamide
    26049
    JRJ
    ZINC000098209055    		 3 C14 H15 Br4 N7 InChI=1S/C14H15Br4N7/c15-
    9-10(16)12(18)14-13(11(9)
    17)21-25(22-14)6-3-8-7-24
    (23-20-8)5-2-1-4-19/h7H,1
    -6,19H2;
    KAIWWTMLTRXFON-UHFFFAOYSA-N    		 Brc1c(Br)c(Br)c(Br)c2nn(nc12)CCc3nnn(c3)
    CCCCN; c1c(nnn1CCCCN)CCn2nc3c(n2)c(c(c(c
    3Br)Br)Br)Br; NCCCCn1cc(CCn2nc3c(Br)c(Br
    )c(Br)c(Br)c3n2)nn1    		 4-[4-[2-[4,5,6,7-tetrakis(bromanyl)benzotriazol-2-yl]ethyl]-1,2,3-triazol-1-yl]butan-1-amine
    26050
    JRK    		 3 C26 H33 N4 O11 P InChI=1S/C26H33N4O11P/c1-
    10-6-13-19-18(11(10)2)25(
    4,5)7-14-17(21(34)35)12(3
    )26(30(14)19)22(27-24(37)
    28-23(26)36)29(13)8-15(31
    )20(33)16(32)9-41-42(38,3
    9)40/h6,14-16,20,31-33H,7
    -9H2,1-5H3,(H,34,35)(H,28
    ,36,37)(H2,38,39,40)/t14-
    ,15-,16+,20-,26-/m0/s1;
    YDFPPSZXINEINN-HHMFRQPQSA-N    		 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(O)=O)C3=NC(=O)NC(=O)[C@@]34[N@@]5[C@@H
    ](CC(C)(C)c(c1C)c25)C(=C4C)C(O)=O; Cc1cc
    2c3c(c1C)C(CC4N3C5(C(=C4C(=O)O)C)C(=O)NC
    (=O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)C;
    Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(
    O)=O)C3=NC(=O)NC(=O)[C]34[N]5[CH](CC(C)(
    C)c(c1C)c25)C(=C4C)C(O)=O; Cc1cc2c3c(c1C
    )C(C[C@@H]4[N@]3[C@]5(C(=C4C(=O)O)C)C(=O
    )NC(=O)N=C5N2C[C@@H]([C@@H]([C@@H](COP(=
    O)(O)O)O)O)O)(C)C    		 prFMN cofactor and butynoic acid adduct
    26051
    JRL    		 4 C21 H19 N7 O2 InChI=1S/C21H19N7O2/c1-26
    -18(15(12-22-26)20(30)27-
    9-5-10-27)19(29)24-17-8-1
    1-28-13-16(23-21(28)25-17
    )14-6-3-2-4-7-14/h2-4,6-8
    ,11-13H,5,9-10H2,1H3,(H,2
    3,24,25,29);
    WIFHDHBCCRURLH-UHFFFAOYSA-N    		 O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1ccc
    cc1)N1CCC1; Cn1c(c(cn1)C(=O)N2CCC2)C(=O)
    Nc3ccn4cc(nc4n3)c5ccccc5; Cn1ncc(C(=O)N2
    CCC2)c1C(=O)Nc3ccn4cc(nc4n3)c5ccccc5    		 4-(azetidine-1-carbonyl)-1-methyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
    26052
    JRM    		 2 C15 H16 N2 O3 S InChI=1S/C15H16N2O3S/c1-3
    -13(18)17(9-14(19)20-2)15
    -16-12(10-21-15)11-7-5-4-
    6-8-11/h4-8,10H,3,9H2,1-2
    H3;
    RUJYJZHKENFJPK-UHFFFAOYSA-N    		 CCC(=O)N(CC(=O)OC)c1scc(n1)c2ccccc2; n1c
    (N(CC(=O)OC)C(CC)=O)scc1c2ccccc2; CCC(=O
    )N(CC(=O)OC)c1nc(cs1)c2ccccc2    		 methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate
    26053
    JRN    		 1 C30 H34 F5 N4 O9 P InChI=1S/C30H32F5N4O9P/c1
    -11-7-15-24-18(12(11)2)30
    (3,4)8-13(5-6-14-19(31)21
    (33)23(35)22(34)20(14)32)
    39(24)25-27(36-29(44)37-2
    8(25)43)38(15)9-16(40)26(
    42)17(41)10-48-49(45,46)4
    7/h7,13,16-17,26,40-42H,5
    -6,8-10H2,1-4H3,(H2-,37,4
    3,44,45,46,47)/p+2/t13-,1
    6+,17-,26+/m1/s1;
    FIWWNQSCRCYESI-SZRLCVSRSA-P    		 Cc1cc2c3c(c1C)C(C[C@H]([n+]3c4c([n+]2C[C
    @@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(
    =O)NC4=O)CCc5c(c(c(c(c5F)F)F)F)F)(C)C; C
    c1cc2c3c(c1C)C(C)(C)C[CH](CCc4c(F)c(F)c(
    F)c(F)c4F)[n+]3c5C(=O)NC(=O)Nc5[n+]2C[CH
    ](O)[CH](O)[CH](O)CO[P](O)(O)=O; Cc1cc2c
    3c(c1C)C(CC([n+]3c4c([n+]2CC(C(C(COP(=O)
    (O)O)O)O)O)NC(=O)NC4=O)CCc5c(c(c(c(c5F)F
    )F)F)F)(C)C; Cc1cc2c3c(c1C)C(C)(C)C[C@@H
    ](CCc4c(F)c(F)c(F)c(F)c4F)[n+]3c5C(=O)NC
    (=O)Nc5[n+]2C[C@H](O)[C@H](O)[C@H](O)CO[
    P](O)(O)=O    		 prFMN cofactor and pentafluorocinnamic acid adduct
    26054
    JRO
    ZINC000095921063    		 2 C14 H10 O5 InChI=1S/C14H10O5/c1-6-2-
    7-3-10-9(4-8(7)14(18)19-6
    )11(15)5-12(16)13(10)17/h
    2-5,15-17H,1H3;
    JSPFABGVYLULRJ-UHFFFAOYSA-N    		 O=C3OC(=Cc2c3cc1c(O)cc(O)c(O)c1c2)C; CC1
    =Cc2cc3c(cc2C(=O)O1)c(cc(c3O)O)O; CC1=Cc
    2cc3c(O)c(O)cc(O)c3cc2C(=O)O1    		 6,7,9-trihydroxy-3-methyl-1H-benzo[g]isochromen-1-one
    26055
    JRP    		 2 C13 H13 N O2 InChI=1S/C13H13NO2/c15-12
    -10-7-8-5-6-16-13(8,10)9-
    3-1-2-4-11(9)14-12/h1-4,8
    ,10H,5-7H2,(H,14,15)/t8-,
    10+,13+/m1/s1;
    OZWFNGUWVOXWOF-DVYJOKAKSA-N    		 O=C1Nc2ccccc2[C]34OCC[CH]3C[CH]14; O=C1N
    c2ccccc2[C@@]34OCC[C@@H]3C[C@@H]14; c1cc
    c2c(c1)C34C(CCO3)CC4C(=O)N2; c1ccc2c(c1)
    [C@]34[C@H](CCO3)C[C@H]4C(=O)N2    		 (1~{R},10~{R},12~{S})-15-oxa-8-azatetracyclo[8.5.0.0^{1,12}.0^{2,7}]pentadeca-2(7),3,5-trien-9-one;
    (3aS,4aR,10bR)-3,3a,4,4a-tetrahydro-2H-furo[2',3':2,3]cyclobuta[1,2-c]quinolin-5(6H)-one
    26056
    JRQ
    ZINC000055422027    		 1 C16 H22 N2 O3 InChI=1S/C16H22N2O3/c1-3-
    21-15(19)10-14-16(20)17-8
    -9-18(14)11-13-6-4-12(2)5
    -7-13/h4-7,14H,3,8-11H2,1
    -2H3,(H,17,20)/t14-/m1/s1;
    DPGLMZMGVNDMDP-CQSZACIVSA-N    		 CCOC(=O)C[C@H]1N(CCNC1=O)Cc2ccc(C)cc2; C
    COC(=O)C[C@@H]1C(=O)NCCN1Cc2ccc(cc2)C; C
    COC(=O)CC1C(=O)NCCN1Cc2ccc(cc2)C; CCOC(=
    O)C[CH]1N(CCNC1=O)Cc2ccc(C)cc2    		 ethyl 2-[(2~{R})-1-[(4-methylphenyl)methyl]-3-oxidanylidene-piperazin-2-yl]ethanoate
    26057
    JRR
    CHEMBL607146
    ZINC000040977387    		 10 C21 H29 F N4 O InChI=1S/C21H29FN4O/c1-15
    -9-19(26-21(23)10-15)12-1
    7-13-25-14-20(17)27-8-7-2
    4-6-5-16-3-2-4-18(22)11-1
    6/h2-4,9-11,17,20,24-25H,
    5-8,12-14H2,1H3,(H2,23,26
    )/t17-,20+/m1/s1;
    NESZTSPBRDBHCW-XLIONFOSSA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCCc3
    cccc(c3)F; Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc
    3cccc(c3)F; Fc1cccc(c1)CCNCCOC2C(CNC2)Cc
    3nc(N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC[C@
    @H]2OCCNCCc3cccc(F)c3)c1; Cc1cc(N)nc(C[C
    H]2CNC[CH]2OCCNCCc3cccc(F)c3)c1    		 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    26058
    JRS
    CHEMBL1233765
    ZINC000040977389    		 6 C21 H29 F N4 O InChI=1S/C21H29FN4O/c1-15
    -9-19(26-21(23)10-15)12-1
    7-13-25-14-20(17)27-8-7-2
    4-6-5-16-3-2-4-18(22)11-1
    6/h2-4,9-11,17,20,24-25H,
    5-8,12-14H2,1H3,(H2,23,26
    )/t17-,20-/m0/s1;
    NESZTSPBRDBHCW-PXNSSMCTSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc3cccc(c3)F;
    Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)cc(c3
    )C; Cc1cc(nc(c1)N)C[C@H]2CNC[C@@H]2OCCNC
    Cc3cccc(c3)F; Cc1cc(N)nc(C[CH]2CNC[CH]2O
    CCNCCc3cccc(F)c3)c1; Cc1cc(N)nc(C[C@H]2C
    NC[C@@H]2OCCNCCc3cccc(F)c3)c1    		 6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    26059
    JRT
    ZINC000000107144    		 1 C17 H17 N3 O InChI=1S/C17H17N3O/c21-17
    (18-11-10-14-6-2-1-3-7-14
    )12-20-13-19-15-8-4-5-9-1
    6(15)20/h1-9,13H,10-12H2,
    (H,18,21);
    CAHHWKPTYNNMOV-UHFFFAOYSA-N    		 c1ccc(cc1)CCNC(=O)Cn2cnc3c2cccc3; O=C(Cn
    1cnc2ccccc12)NCCc3ccccc3    		 2-(benzimidazol-1-yl)-~{N}-(2-phenylethyl)ethanamide
    26060
    JRU    		 2 C21 H23 N5 O5 S InChI=1S/C21H23N5O5S/c1-1
    3(2)32(28,29)18-8-6-5-7-1
    5(18)24-20-22-12-23-21(26
    -20)25-16-11-14(19(27)31-
    4)9-10-17(16)30-3/h5-13H,
    1-4H3,(H2,22,23,24,25,26);
    WOTRNTLJTKFKBA-UHFFFAOYSA-N    		 CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(c
    cc3OC)C(=O)OC; COC(=O)c1ccc(OC)c(Nc2ncnc
    (Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1    		 methyl 4-methoxy-3-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzoate;
    ortho-cresol,2-methylphenol
    26061
    JRV    		 0 C13 H24 O10 S InChI=1S/C13H24O10S/c1-21
    -12-10(19)8(17)7(16)5(22-
    12)3-24-13-11(20)9(18)6(1
    5)4(2-14)23-13/h4-20H,2-3
    H2,1H3/t4-,5-,6-,7-,8+,9+
    ,10-,11-,12-,13+/m1/s1;
    WUUCBSYQRSZRQS-VHGSIDFWSA-N    		 CO[CH]1O[CH](CS[CH]2O[CH](CO)[CH](O)[CH]
    (O)[CH]2O)[CH](O)[CH](O)[CH]1O; CO[C@H]1
    [C@@H]([C@H]([C@@H]([C@H](O1)CS[C@H]2[C@
    @H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
    ; CO[C@@H]1O[C@H](CS[C@@H]2O[C@H](CO)[C@
    @H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[
    C@H]1O; COC1C(C(C(C(O1)CSC2C(C(C(C(O2)CO
    )O)O)O)O)O)O; C1(OC(C(O)C(C1O)O)SCC2OC(C
    (C(C2O)O)O)OC)CO    		 methyl 6-S-beta-D-glucopyranosyl-6-thio-beta-D-glucopyranoside;
    METHYL 6-THIO-BETA-GENTIOBIOSIDE
    26062
    JRW    		 1 C19 H26 N2 O2 InChI=1S/C19H26N2O2/c1-12
    (2)18-11-19(23,21(17(18)2
    2)15-5-4-6-15)16-8-7-13(3
    )9-14(16)10-20-18/h7-9,12
    ,15,20,23H,4-6,10-11H2,1-
    3H3/t18-,19-/m0/s1;
    HABACEYDTYGRSK-OALUTQOASA-N    		 Cc1ccc2c(c1)CNC3(CC2(N(C3=O)C4CCC4)O)C(C
    )C; CC(C)[C@@]12C[C@@](O)(N(C3CCC3)C1=O)
    c4ccc(C)cc4CN2; CC(C)[C]12C[C](O)(N(C3CC
    C3)C1=O)c4ccc(C)cc4CN2; Cc1ccc2c(c1)CN[C
    @@]3(C[C@]2(N(C3=O)C4CCC4)O)C(C)C    		 (1~{S},10~{S})-12-cyclobutyl-5-methyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one
    26063
    JRX    		 4 C21 H24 N4 O2 S InChI=1S/C21H24N4O2S/c1-3
    -18-21(23-20-7-5-4-6-19(2
    0)22-18)24-12-14-25(15-13
    -24)28(26,27)17-10-8-16(2
    )9-11-17/h4-11H,3,12-15H2
    ,1-2H3;
    WIAXRTVUAKBHMG-UHFFFAOYSA-N    		 CCc1c(nc2ccccc2n1)N3CCN(CC3)S(=O)(=O)c4c
    cc(cc4)C; O=S(=O)(c1ccc(C)cc1)N1CCN(CC1)
    c1nc2ccccc2nc1CC; CCc1nc2ccccc2nc1N3CCN(
    CC3)[S](=O)(=O)c4ccc(C)cc4    		 2-ethyl-3-[4-(4-methylbenzene-1-sulfonyl)piperazin-1-yl]quinoxaline
    26064
    JRY    		 3 C7 H15 N O2 InChI=1S/C7H15NO2/c1-2-3-
    4-5-6-8-7(9)10/h8H,2-6H2,
    1H3,(H,9,10);
    YAQPZDICKJDHTR-UHFFFAOYSA-N    		 CCCCCCNC(O)=O; C(=O)(NCCCCCC)O; CCCCCCNC
    (=O)O    		 hexylcarbamic acid
    26065
    JRZ
    CHEMBL1233766
    ZINC000003872881    		 2 C17 H27 N O2 InChI=1S/C17H27NO2/c1-11(
    2)18-13(4)16(19)10-20-17-
    9-8-12(3)14-6-5-7-15(14)1
    7/h8-9,11,13,16,18-19H,5-
    7,10H2,1-4H3/t13-,16+/m0/
    s1;
    VFIDUCMKNJIJTO-XJKSGUPXSA-N    		 OC(C(NC(C)C)C)COc1ccc(c2c1CCC2)C; CC(C)N
    [CH](C)[CH](O)COc1ccc(C)c2CCCc12; Cc1ccc
    (c2c1CCC2)OCC(C(C)NC(C)C)O; CC(C)N[C@@H]
    (C)[C@H](O)COc1ccc(C)c2CCCc12; Cc1ccc(c2
    c1CCC2)OC[C@H]([C@H](C)NC(C)C)O    		 (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol
    26066
    JS0    		 1 C20 H25 N3 O2 InChI=1S/C20H25N3O2/c1-2-
    9-22-11-13-23(14-12-22)10
    -4-15-25-19-6-3-5-17-7-8-
    18(16-24)21-20(17)19/h1,3
    ,5-8,24H,4,9-16H2;
    CFRADSLCUQTFCF-UHFFFAOYSA-N    		 C#CCN1CCN(CC1)CCCOc2cccc3c2nc(cc3)CO; OC
    c1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1    		 [8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol;
    8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde
    26067
    JS1
    CHEMBL1327799
    ZINC000000048956    		 2 C20 H21 N O4 InChI=1S/C20H21NO4/c1-4-2
    4-20(23)18-17-14(12-21(2)
    3)15(22)10-11-16(17)25-19
    (18)13-8-6-5-7-9-13/h5-11
    ,22H,4,12H2,1-3H3;
    JXUHSUSCLWIKEW-UHFFFAOYSA-N    		 CCOC(=O)c1c(oc2ccc(O)c(CN(C)C)c12)c3cccc
    c3; CCOC(=O)c1c2c(ccc(c2CN(C)C)O)oc1c3cc
    ccc3; O=C(OCC)c1c3c(c(O)ccc3oc1c2ccccc2)
    CN(C)C    		 ethyl 4-[(dimethylamino)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
    26068
    JS2
    ZINC000230470714    		 2 C14 H23 N5 O12 P2 InChI=1S/C14H23N5O12P2/c1
    5-14-18-8-11(16-6-17-12(8
    )22)19(14)3-1-2-4-28-32(2
    4,25)31-33(26,27)29-5-7-9
    (20)10(21)13(23)30-7/h6-7
    ,9-10,13,20-21,23H,1-5H2,
    (H2,15,18)(H,24,25)(H,26,
    27)(H,16,17,22)/t7-,9-,10
    -,13+/m1/s1;
    PAHYBMURMGWUSG-HMMKDHSLSA-N    		 O=C3NC=Nc1c3nc(N)n1CCCCOP(=O)(O)OP(=O)(O
    )OCC2OC(O)C(O)C2O; C1=Nc2c(nc(n2CCCCOP(=
    O)(O)OP(=O)(O)OCC3C(C(C(O3)O)O)O)N)C(=O)
    N1; Nc1nc2C(=O)NC=Nc2n1CCCCO[P](O)(=O)O[
    P](O)(=O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H]
    3O; Nc1nc2C(=O)NC=Nc2n1CCCCO[P](O)(=O)O[
    P](O)(=O)OC[CH]3O[CH](O)[CH](O)[CH]3O; C
    1=Nc2c(nc(n2CCCCOP(=O)(O)OP(=O)(O)OC[C@@
    H]3[C@H]([C@H]([C@H](O3)O)O)O)N)C(=O)N1    		 5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D- ribofuranose;
    5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D- ribose;
    5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-D-ribose;
    5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-ribose
    26069
    JS3
    CHEMBL1432218
    ZINC000000385250    		 1 C15 H11 Cl N2 O S InChI=1S/C15H11ClN2OS/c1-
    9-13(20-15(16)17-9)14(19)
    18-12-7-6-10-4-2-3-5-11(1
    0)8-12/h2-8H,1H3,(H,18,19
    );
    JUNYYPFCTFDDHR-UHFFFAOYSA-N    		 Cc1nc(Cl)sc1C(=O)Nc2ccc3ccccc3c2; Cc1c(s
    c(n1)Cl)C(=O)Nc2ccc3ccccc3c2; O=C(c1sc(C
    l)nc1C)Nc3cc2ccccc2cc3    		 2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
    26070
    JS4
    CHEMBL412763
    DB04717
    ZINC000095540249    		 0 C28 H57 N7 O14 InChI=1S/C28H57N7O14/c29-
    2-1-3-35-4-5-43-25-23(48-
    26-15(33)20(41)18(39)12(7
    -30)44-26)14(9-37)46-28(2
    5)49-24-17(38)10(31)6-11(
    32)22(24)47-27-16(34)21(4
    2)19(40)13(8-36)45-27/h10
    -28,35-42H,1-9,29-34H2/t1
    0-,11+,12+,13-,14-,15-,16
    -,17+,18-,19-,20-,21-,22-
    ,23-,24-,25-,26-,27-,28+/
    m1/s1;
    FJVLHNJZMYGVLT-XXJRHLBLSA-N    		 O(C2C(OC1OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O)
    C4OC(C(OC3OC(CN)C(O)C(O)C3N)C4OCCNCCCN)C
    O; NCCCNCCO[CH]1[CH](O[CH](CO)[CH]1O[CH]
    2O[CH](CN)[CH](O)[CH](O)[CH]2N)O[CH]3[CH
    ](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH](CO)[
    CH](O)[CH](O)[CH]4N; C1[C@H]([C@@H]([C@H
    ]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C
    @@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H](C([
    C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([
    C@@H](O4)CN)O)O)N)OCCNCCCN)O)N; NCCCNCCO
    [C@H]1[C@@H](O[C@H](CO)[C@H]1O[C@H]2O[C@
    @H](CN)[C@@H](O)[C@H](O)[C@H]2N)O[C@@H]3
    [C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O
    [C@H](CO)[C@@H](O)[C@H](O)[C@H]4N; C1C(C
    (C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C
    (O3)CO)OC4C(C(C(C(O4)CN)O)O)N)OCCNCCCN)O
    )N    		 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5S)-4-(2-(3-AMINOPROPYLAMINO)ETHOXY)-5-((1R,2R,3S,5R,6S)-3,5-DIAM INO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-( HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL;
    2"-O-[N-(3-(AMINOPROPYL)2-AMINOETHYL]PAROMOMYCIN;
    O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-2-O-(2-(1,3 -DIAMINOPROPYL)-ETHYL)-RIBOFURANOSYL-(1,5)-2-DEOXY-D-STREPTAMINE
    26071
    JS5
    CHEMBL376109
    DB04718    		 0 C31 H61 N7 O14 InChI=1S/C31H61N7O14/c32-
    7-15-21(42)23(44)18(35)29
    (47-15)51-26-17(11-40)49-
    31(28(26)46-5-4-38-9-12-2
    -1-3-37-8-12)52-27-20(41)
    13(33)6-14(34)25(27)50-30
    -19(36)24(45)22(43)16(10-
    39)48-30/h12-31,37-45H,1-
    11,32-36H2/t12?,13-,14+,1
    5+,16-,17-,18-,19-,20+,21
    -,22-,23-,24-,25-,26-,27-
    ,28-,29-,30-,31+/m1/s1;
    AHJDGUQMOYBKDU-NSCPTEJBSA-N    		 NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H
    ](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H
    ]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H
    ]4N)[C@@H]2OCCNC[C@@H]5CCCNC5)[C@H](N)[C
    @@H](O)[C@@H]1O; NC[CH]1O[CH](O[CH]2[CH]
    (CO)O[CH](O[CH]3[CH](O)[CH](N)C[CH](N)[C
    H]3O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4N)[
    CH]2OCCNC[CH]5CCCNC5)[CH](N)[CH](O)[CH]1
    O; C1CC(CNC1)CNCCO[C@@H]2[C@@H]([C@H](O[
    C@H]2O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3
    O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)
    O)O)N)N)N)O)CO)O[C@@H]5[C@@H]([C@H]([C@@
    H]([C@@H](O5)CN)O)O)N; O(C2C(OC1OC(CO)C(
    O)C(O)C1N)C(N)CC(N)C2O)C5OC(C(OC3OC(CN)C
    (O)C(O)C3N)C5OCCNCC4CCCNC4)CO; C1CC(CNC1
    )CNCCOC2C(C(OC2OC3C(C(CC(C3OC4C(C(C(C(O4
    )CO)O)O)N)N)N)O)CO)OC5C(C(C(C(O5)CN)O)O)
    N    		 (2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4 ,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)-4-(2-((R)-PIPERIDI N-3-YLMETHYLAMINO)ETHOXY)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL;
    2"-O-[N-(3-(AMINOMETHYL)-PYRIDINE)-2-AMINOETHYL]PAROMOMYCIN;
    O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-2-O-(3-ETHY LAMINOMETHYL)-PYRIDYL-(1,5)]-2-DEOXY-D-STREPTAMINE
    26072
    JS6
    CHEMBL389421
    ZINC000169362577    		 0 C33 H58 N6 O14 InChI=1S/C33H58N6O14/c34-
    11-17-23(43)25(45)20(37)3
    1(48-17)52-28-19(13-41)50
    -33(30(28)47-9-8-39-7-6-1
    4-4-2-1-3-5-14)53-29-22(4
    2)15(35)10-16(36)27(29)51
    -32-21(38)26(46)24(44)18(
    12-40)49-32/h1-5,15-33,39
    -46H,6-13,34-38H2/t15-,16
    +,17+,18-,19-,20-,21-,22+
    ,23-,24-,25-,26-,27-,28-,
    29-,30-,31-,32-,33+/m1/s1;
    RYWOYAQAVIFICV-KWRLVFCDSA-N    		 c1ccc(cc1)CCNCCO[C@@H]2[C@@H]([C@H](O[C@
    H]2O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[
    C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)
    O)N)N)N)O)CO)O[C@@H]5[C@@H]([C@H]([C@@H]
    ([C@@H](O5)CN)O)O)N; c1ccc(cc1)CCNCCOC2C
    (C(OC2OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)N
    )N)N)O)CO)OC5C(C(C(C(O5)CN)O)O)N; NC[CH]
    1O[CH](O[CH]2[CH](CO)O[CH](O[CH]3[CH](O)
    [CH](N)C[CH](N)[CH]3O[CH]4O[CH](CO)[CH](
    O)[CH](O)[CH]4N)[CH]2OCCNCCc5ccccc5)[CH]
    (N)[CH](O)[CH]1O; NC[C@@H]1O[C@H](O[C@@H
    ]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@
    H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@
    @H](O)[C@H](O)[C@H]4N)[C@@H]2OCCNCCc5ccc
    cc5)[C@H](N)[C@@H](O)[C@@H]1O; O(C2C(OC1
    OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O)C5OC(C(OC
    3OC(CN)C(O)C(O)C3N)C5OCCNCCc4ccccc4)CO
    26073
    JS7
    CHEMBL1233768
    ZINC000058638843    		 1 C13 H15 N5 O5 S InChI=1S/C13H15N5O5S/c1-2
    3-13-11(18(19)20)12(16-8-
    17-13)15-7-6-9-2-4-10(5-3
    -9)24(14,21)22/h2-5,8H,6-
    7H2,1H3,(H2,14,21,22)(H,1
    5,16,17);
    ZIQFGPRCONAHFK-UHFFFAOYSA-N    		 COc1ncnc(NCCc2ccc(cc2)[S](N)(=O)=O)c1[N+
    ]([O-])=O; O=S(=O)(N)c1ccc(cc1)CCNc2ncnc
    (OC)c2[N+]([O-])=O; COc1c(c(ncn1)NCCc2cc
    c(cc2)S(=O)(=O)N)[N+](=O)[O-]    		 4-{2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide
    26074
    JS9    		 2 C31 H35 N5 O4 InChI=1S/C31H35N5O4/c1-35
    (20-31(14-15-31)21-38-2)3
    0(37)23-7-5-22(6-8-23)13-
    16-36-19-28(33-34-36)24-9
    -11-27(32-18-24)26-17-25(
    39-3)10-12-29(26)40-4/h5-
    12,17-19H,13-16,20-21H2,1
    -4H3;
    MGTHESHOEDYGFD-UHFFFAOYSA-N    		 CN(CC1(CC1)COC)C(=O)c2ccc(cc2)CCn3cc(nn3
    )c4ccc(nc4)c5cc(ccc5OC)OC; COCC1(CC1)CN(
    C)C(=O)c2ccc(CCn3cc(nn3)c4ccc(nc4)c5cc(O
    C)ccc5OC)cc2; COCC1(CC1)CN(C)C(=O)c1ccc(
    cc1)CCn1cc(nn1)c1ccc(nc1)c1cc(OC)ccc1OC    		 4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide
    26075
    JSA    		 2 C22 H38 N6 O7 S InChI=1S/C22H38N6O7S/c1-2
    -3-4-5-6-7-8-9-10-11-16(2
    9)27-36(32,33)34-12-15-18
    (30)19(31)22(35-15)28-14-
    26-17-20(23)24-13-25-21(1
    7)28/h13-16,18-19,22,27,2
    9-31H,2-12H2,1H3,(H2,23,2
    4,25)/t15-,16-,18-,19-,22
    -/m1/s1;
    MDBNEGOGGFLHNH-FBLYDNEXSA-N    		 CCCCCCCCCCC[CH](O)N[S](=O)(=O)OC[CH]1O[C
    H]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; CCCCC
    CCCCCCC(NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2n
    cnc3N)O)O)O; c23n(C1OC(COS(NC(CCCCCCCCCC
    C)O)(=O)=O)C(C1O)O)cnc2c(ncn3)N; CCCCCCC
    CCCC[C@H](NS(=O)(=O)OC[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2cnc3c2ncnc3N)O)O)O; CCCCCCC
    CCCC[C@@H](O)N[S](=O)(=O)OC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23    		 5'-O-{[(1R)-1-hydroxydodecyl]sulfamoyl}adenosine
    26076
    JSB    		 1 C17 H22 N2 O2 InChI=1S/C17H22N2O2/c1-11
    (2)16-10-17(21,19(15(16)2
    0)13-7-8-13)14-6-4-3-5-12
    (14)9-18-16/h3-6,11,13,18
    ,21H,7-10H2,1-2H3/t16-,17
    -/m0/s1;
    JXXKUMYBOLYKNF-IRXDYDNUSA-N    		 CC(C)[C]12C[C](O)(N(C3CC3)C1=O)c4ccccc4C
    N2; CC(C)C12CC(c3ccccc3CN1)(N(C2=O)C4CC4
    )O; CC(C)[C@@]12C[C@@](O)(N(C3CC3)C1=O)c
    4ccccc4CN2; CC(C)[C@]12C[C@](c3ccccc3CN1
    )(N(C2=O)C4CC4)O    		 (1~{S},10~{S})-12-cyclopropyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one
    26077
    JSC    		 6 C22 H17 N2 O6 Ru S InChI=1S/C17H21N2O6S.C5H5
    .Ru/c1-17(2)13(16(24)25)1
    9-14(26-17)12(15(22)23)18
    -11(21)8-7-10(20)9-5-3-4-
    6-9;1-2-4-5-3-1;/h3-6,12-
    14,19H,7-8H2,1-2H3,(H,18,
    21)(H,22,23)(H,24,25);1-5
    H;/t12-,13-,14+;;/m0../s1;
    DONWCTWXNJLLEK-HTTVLNLHSA-N    		 CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O
    )CCC(=O)C23[C]4[Ru]2567891([C]4[C]5[C]63
    )[C]2[C]7[C]8[C]9[C]12)C(=O)O)C; CC1(C)S
    [C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCC(=O)
    C23[Ru]|4|5|6|7|8|9|%10(|C%11C|4C|5C|6C|
    7%11)|C(C|8C2|9)C3|%10)C(O)=O; O=C(NC(C(
    =O)O)C1SC(C(N1)C(=O)O)(C)C)CCC(=O)C2%11C
    8C9C%10C2[Ru]865489%10%11C3C7C6C5C34; CC
    1(C(NC(S1)C(C(=O)O)NC(=O)CCC(=O)C23[C]4[
    Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]
    9[C]12)C(=O)O)C; CC1(C)S[CH](N[CH]1C(O)=
    O)[CH](NC(=O)CCC(=O)C23[Ru]|4|5|6|7|8|9|
    %10(|C%11C|4C|5C|6C|7%11)|C(C|8C2|9)C3|%
    10)C(O)=O    		 [(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
    26078
    JSD    		 7 C21 H17 N2 O4 Ru S InChI=1S/C16H21N2O4S.C5H5
    .Ru/c1-16(2)14(15(21)22)1
    8-13(23-16)9-17-12(20)8-7
    -11(19)10-5-3-4-6-10;1-2-
    4-5-3-1;/h3-6,13-14,18H,7
    -9H2,1-2H3,(H,17,20)(H,21
    ,22);1-5H;/t13-,14+;;/m1.
    ./s1;
    JRWKHIBMJXULTB-BQFBZIMZSA-N    		 CC1([C@@H](N[C@H](S1)CNC(=O)CCC(=O)C23[C
    ]4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8
    [C]9[C]12)C(=O)O)C; CC1(C)S[CH](CNC(=O)C
    CC(=O)C23[Ru]|4|5|6|7|8|9|%10(|C%11C|4C|
    5C|6C|7%11)|C(C|8C2|9)C3|%10)N[CH]1C(O)=
    O; CC1(C(NC(S1)CNC(=O)CCC(=O)C23[C]4[Ru]
    2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[C
    ]12)C(=O)O)C; CC1(C)S[C@H](CNC(=O)CCC(=O
    )C23[Ru]|4|5|6|7|8|9|%10(|C%11C|4C|5C|6C
    |7%11)|C(C|8C2|9)C3|%10)N[C@H]1C(O)=O; O
    =C(NCC1SC(C(N1)C(=O)O)(C)C)CCC(=O)C2%11C
    8C9C%10C2[Ru]865489%10%11C3C7C6C5C34    		 [(1,2,3,4,5-eta)-1-(4-{[(4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
    26079
    JSE    		 5 C22 H17 N2 O6 Ru S InChI=1S/C17H21N2O6S.C5H5
    .Ru/c1-17(2)13(16(24)25)1
    9-14(26-17)12(15(22)23)18
    -11(21)8-7-10(20)9-5-3-4-
    6-9;1-2-4-5-3-1;/h3-6,12-
    14,19H,7-8H2,1-2H3,(H,18,
    21)(H,22,23)(H,24,25);1-5
    H;/t12-,13-,14-;;/m0../s1;
    DONWCTWXNJLLEK-PAALKQLMSA-N    		 CC1(C(NC(S1)C(C(=O)O)NC(=O)CCC(=O)C23[C]
    4[Ru]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[
    C]9[C]12)C(=O)O)C; CC1(C)S[C@H](N[C@H]1C
    (O)=O)[C@H](NC(=O)CCC(=O)C23[Ru]|4|5|6|7
    |8|9|%10(|C%11C|4C|5C|6C|7%11)|C(C|8C2|9
    )C3|%10)C(O)=O; [Ru]%106234789%10C%11C7C
    8(C9C%10%11)C(CCC(=O)NC(C(=O)O)C%12NC(C(
    S%12)(C)C)C(=O)O)=O; CC1([C@@H](N[C@@H](
    S1)[C@@H](C(=O)O)NC(=O)CCC(=O)C23[C]4[Ru
    ]2567891([C]4[C]5[C]63)[C]2[C]7[C]8[C]9[
    C]12)C(=O)O)C; CC1(C)S[CH](N[CH]1C(O)=O)
    [CH](NC(=O)CCC(=O)C23[Ru]|4|5|6|7|8|9|%1
    0(|C%11C|4C|5C|6C|7%11)|C(C|8C2|9)C3|%10
    )C(O)=O    		 [(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
    26080
    JSF    		 4 C20 H17 N5 O InChI=1S/C20H17N5O/c1-13-
    8-9-14(2)21-18(13)19(26)2
    3-17-10-11-25-12-16(22-20
    (25)24-17)15-6-4-3-5-7-15
    /h3-12H,1-2H3,(H,22,23,24
    ,26);
    PLVHLXWZSDKRMA-UHFFFAOYSA-N    		 Cc1ccc(nc1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4)
    C; Cc1ccc(C)nc1C(=O)Nc1nc2nc(cn2cc1)c1cc
    ccc1; Cc1ccc(C)c(n1)C(=O)Nc2ccn3cc(nc3n2
    )c4ccccc4    		 3,6-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]pyridine-2-carboxamide
    26081
    JSG    		 14 C131 H240 N2 O63 P4 InChI=1S/C131H240N2O63P4/
    c1-7-13-19-25-31-37-38-44
    -50-56-62-68-98(149)180-8
    5(66-60-54-48-42-35-29-23
    -17-11-5)72-100(151)184-1
    19-102(133-96(147)71-84(6
    5-59-53-47-41-34-28-22-16
    -10-4)179-97(148)67-61-55
    -49-43-36-30-24-18-12-6)1
    23(177-80-93-104(153)118(
    183-99(150)70-83(139)64-5
    8-52-46-40-33-27-21-15-9-
    3)101(124(181-93)196-200(
    173,174)175)132-95(146)69
    -82(138)63-57-51-45-39-32
    -26-20-14-8-2)182-94(117(
    119)193-197(164,165)166)8
    1-178-130(128(160)161)74-
    92(190-131(129(162)163)73
    -86(140)103(152)112(191-1
    31)88(142)76-135)116(115(
    192-130)90(144)78-137)188
    -127-110(159)120(122(195-
    199(170,171)172)113(186-1
    27)89(143)77-136)189-126-
    109(158)107(156)121(194-1
    98(167,168)169)114(187-12
    6)91(145)79-176-125-108(1
    57)105(154)106(155)111(18
    5-125)87(141)75-134/h82-9
    4,101-127,134-145,152-159
    H,7-81H2,1-6H3,(H,132,146
    )(H,133,147)(H,160,161)(H
    ,162,163)(H2,164,165,166)
    (H2,167,168,169)(H2,170,1
    71,172)(H2,173,174,175)/t
    82-,83-,84-,85-,86-,87+,8
    8-,89+,90-,91+,92-,93-,94
    -,101-,102-,103-,104-,105
    +,106+,107-,108+,109+,110
    +,111-,112-,113-,114-,115
    -,116-,117-,118-,119-,120
    -,121+,122-,123-,124-,125
    +,126-,127-,130-,131-/m1/
    s1;
    MVYTXVAKEAWEGM-SMTLFHDCSA-N    		 CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(
    =O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP
    (=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)
    [C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([
    C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C
    @H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]
    5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)
    O)O)O)O)OP(=O)(O)O)O)O)O)O[C@@]6(C[C@H](
    [C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(
    =O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O
    7)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O
    )OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C
    @@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC; CCCC
    CCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O
    [C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)
    OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](O
    [P](O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCC
    CCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[
    C@@H]2O)O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(
    C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C
    (O)=O)[C@@H](O[C@H]5O[C@H]([C@@H](O)CO)[
    C@@H](O[P](O)(O)=O)[C@H](O[C@H]6O[C@H]([
    C@@H](O)CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H
    ](O)[C@H](O)[C@@H]7O)[C@@H](O[P](O)(O)=O
    )[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O3)[C@H
    ](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O; CCCCCC
    CCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C(
    OC(C1OP(=O)(O)O)COC2(CC(C(C(O2)C(CO)O)OC
    3C(C(C(C(O3)C(CO)O)OP(=O)(O)O)OC4C(C(C(C
    (O4)C(COC5C(C(C(C(O5)C(CO)O)O)O)O)O)OP(=
    O)(O)O)O)O)O)OC6(CC(C(C(O6)C(CO)O)O)O)C(
    =O)O)C(=O)O)OCC7C(C(C(C(O7)OP(=O)(O)O)NC
    (=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCC
    C)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCC
    CCCC; CCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCC
    C)CC(=O)O[CH]1[CH](NC(=O)C[CH](CCCCCCCCC
    CC)OC(=O)CCCCCCCCCCC)[CH](OC[CH]2O[CH](O
    [P](O)(O)=O)[CH](NC(=O)C[CH](O)CCCCCCCCC
    CC)[CH](OC(=O)C[CH](O)CCCCCCCCCCC)[CH]2O
    )O[CH](CO[C]3(C[CH](O[C]4(C[CH](O)[CH](O
    )[CH](O4)[CH](O)CO)C(O)=O)[CH](O[CH]5O[C
    H]([CH](O)CO)[CH](O[P](O)(O)=O)[CH](O[CH
    ]6O[CH]([CH](O)CO[CH]7O[CH]([CH](O)CO)[C
    H](O)[CH](O)[CH]7O)[CH](O[P](O)(O)=O)[CH
    ](O)[CH]6O)[CH]5O)[CH](O3)[CH](O)CO)C(O)
    =O)[CH]1O[P](O)(O)=O    		 (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-5-[(2~{S},3~{S},4~{R},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{R},5~{S},6~{R})-6-[(1~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-oxidanyl-ethyl]-3,4-bis(oxidanyl)-5-phosphonooxy-oxan-2-yl]oxy-3-oxidanyl-5-phosphonooxy-oxan-2-yl]oxy-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    26082
    JSH    		 1 C30 H37 N4 O9 P InChI=1S/C30H37N4O9P/c1-1
    5-10-20-24-23(16(15)2)29(
    3,4)12-18-11-19(17-8-6-5-
    7-9-17)30(34(18)24)26(31-
    28(39)32-27(30)38)33(20)1
    3-21(35)25(37)22(36)14-43
    -44(40,41)42/h5-10,18-19,
    21-22,25,35-37H,11-14H2,1
    -4H3,(H,32,38,39)(H2,40,4
    1,42)/t18-,19+,21+,22-,25
    +,30+/m1/s1;
    WCKFFLZBWSLRDK-BEFVXGCNSA-N    		 Cc1cc2c3c(c1C)C(C[C@@H]4[N@]3[C@]5([C@@H
    ](C4)c6ccccc6)C(=O)NC(=O)N=C5N2C[C@@H]([
    C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C; Cc1
    cc2c3c(c1C)C(CC4N3C5(C(C4)c6ccccc6)C(=O)
    NC(=O)N=C5N2CC(C(C(COP(=O)(O)O)O)O)O)(C)
    C; Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O
    )(O)=O)C3=NC(=O)NC(=O)[C]34[CH](C[CH]5CC
    (C)(C)c(c1C)c2[N]45)c6ccccc6; Cc1cc2N(C[
    C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=
    NC(=O)NC(=O)[C@]34[C@@H](C[C@@H]5CC(C)(C
    )c(c1C)c2[N@]45)c6ccccc6    		 prFMN cofactor and cinnamic acid adduct
    26083
    JSI    		 4 C14 H11 Br N3 O4 P S InChI=1S/C14H11BrN3O4PS/c
    15-9-1-2-10(8(5-9)3-4-23(
    20,21)22)24-11-6-16-13-12
    (11)17-7-18-14(13)19/h1-7
    ,16H,(H,17,18,19)(H2,20,2
    1,22)/b4-3+;
    MGDUXLLRMUSBMA-ONEGZZNKSA-N    		 c1cc(c(cc1Br)/C=C/P(=O)(O)O)Sc2c[nH]c3c2
    N=CNC3=O; O[P](O)(=O)\C=C\c1cc(Br)ccc1Sc
    2c[nH]c3C(=O)NC=Nc23; c1cc(c(cc1Br)C=CP(
    =O)(O)O)Sc2c[nH]c3c2N=CNC3=O; O[P](O)(=O
    )C=Cc1cc(Br)ccc1Sc2c[nH]c3C(=O)NC=Nc23    		 [(~{E})-2-[5-bromanyl-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid
    26084
    JSJ    		 2 C19 H30 N6 O10 P2 S2 InChI=1S/C19H30N6O10P2S2/
    c1-18(2)5-10(19(3,4)25(18
    )28)7-38-39-37(31,32)35-3
    6(29,30)33-6-11-13(26)14(
    27)17(34-11)24-9-23-12-15
    (20)21-8-22-16(12)24/h5,8
    -9,11,13-14,17,26-28H,6-7
    H2,1-4H3,(H,29,30)(H,31,3
    2)(H2,20,21,22)/t11-,13-,
    14-,17-/m1/s1;
    FXTBVPRAZDKBSQ-LSCFUAHRSA-N    		 CC1(C=C(C(N1O)(C)C)CSSP(=O)(O)OP(=O)(O)O
    C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3nc
    nc4N)O)O)C; CC1(C)C=C(CSS[P](O)(=O)O[P](
    O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c
    (N)ncnc34)C(C)(C)N1O; CC1(C)C=C(CSS[P](O
    )(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[
    C@@H]2O)n3cnc4c(N)ncnc34)C(C)(C)N1O; C1(
    OC(C(C1O)O)COP(=O)(O)OP(O)(=O)SSCC2=CC(C
    )(N(C2(C)C)O)C)n3c4c(nc3)c(ncn4)N; CC1(C
    =C(C(N1O)(C)C)CSSP(=O)(O)OP(=O)(O)OCC2C(
    C(C(O2)n3cnc4c3ncnc4N)O)O)C    		 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine
    26085
    JSK    		 2 C17 H25 N7 O4 InChI=1S/C17H25N7O4/c18-2
    2-20-5-6-27-7-8-28-13-3-1
    -12(2-4-13)14-10-24(23-21
    -14)11-15-17(26)16(25)9-1
    9-15/h1-4,10,15-17,19,25-
    26H,5-9,11H2,(H2,18,20)/t
    15-,16+,17-/m0/s1;
    WVTAXSQMBJVQAL-BBWFWOEESA-N    		 O[CH]1CN[CH](Cn2cc(nn2)c3ccc(OCCOCCNN=N)
    cc3)[CH]1O; O[C@@H]1CN[C@@H](Cn2cc(nn2)c
    3ccc(OCCOCCNN=N)cc3)[C@@H]1O; [H]/N=N/NC
    COCCOc1ccc(cc1)c2cn(nn2)C[C@H]3[C@@H]([C
    @@H](CN3)O)O; c1cc(ccc1c2cn(nn2)CC3C(C(C
    N3)O)O)OCCOCCNN=N    		 (2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
    26086
    JSL    		 2 C20 H23 N5 O4 S InChI=1S/C20H23N5O4S/c1-1
    3(2)30(26,27)18-8-6-5-7-1
    6(18)24-20-22-12-21-19(25
    -20)23-15-10-9-14(28-3)11
    -17(15)29-4/h5-13H,1-4H3,
    (H2,21,22,23,24,25);
    SJDNTFXRKKDOLU-UHFFFAOYSA-N    		 CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3ccc(
    cc3OC)OC; COc1ccc(Nc2ncnc(Nc3ccccc3[S](=
    O)(=O)C(C)C)n2)c(OC)c1    		 ~{N}4-(2,4-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
    26087
    JSM    		 1 C23 H25 N7 O2 InChI=1S/C23H25N7O2/c1-24
    -10-12-28(2)23(32)18-14-2
    5-29(3)21(18)22(31)26-17-
    9-11-30-15-19(27-20(30)13
    -17)16-7-5-4-6-8-16/h4-9,
    11,13-15,24H,10,12H2,1-3H
    3,(H,26,31);
    DRIMVSLLPGICRV-UHFFFAOYSA-N    		 CNCCN(C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3c
    2)c4ccccc4)C; O=C(c1cnn(C)c1C(=O)Nc1cc2n
    c(cn2cc1)c1ccccc1)N(C)CCNC; CNCCN(C)C(=O
    )c1cnn(C)c1C(=O)Nc2ccn3cc(nc3c2)c4ccccc4    		 N~4~,1-dimethyl-N~4~-[2-(methylamino)ethyl]-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
    26088
    JSN    		 1 C14 H15 F2 N3 O2 InChI=1S/C14H15F2N3O2/c1-
    7-11(13(20)19(2)3)12(18-1
    4(21)17-7)9-5-4-8(15)6-10
    (9)16/h4-6,11-12H,1-3H3,(
    H,18,21)/t11-,12-/m1/s1;
    MEHFDOJZBVYYGY-VXGBXAGGSA-N    		 CC1=NC(=O)N[C@@H](C1C(=O)N(C)C)c2ccc(cc2
    F)F; CC1=NC(=O)NC(C1C(=O)N(C)C)c2ccc(cc2
    F)F; CN(C)C(=O)[C@H]1[C@H](NC(=O)N=C1C)c
    2ccc(F)cc2F; CN(C)C(=O)[CH]1[CH](NC(=O)N
    =C1C)c2ccc(F)cc2F    		 (6~{S})-6-[2,4-bis(fluoranyl)phenyl]-~{N},~{N},4-trimethyl-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-5-carboxamide
    26089
    JSO
    CHEMBL14913
    ZINC000000403052    		 1 C7 H7 N5 O InChI=1S/C7H7N5O/c1-3-2-9
    -5-4(10-3)6(13)12-7(8)11-
    5/h2H,1H3,(H3,8,9,11,12,1
    3);
    UDOGNMDURIJYQC-UHFFFAOYSA-N    		 Cc1cnc2N=C(N)NC(=O)c2n1; Cc1cnc2c(n1)C(=
    O)NC(=N2)N    		 2-azanyl-6-methyl-3~{H}-pteridin-4-one
    26090
    JSP    		 0 C10 H16 N3 O7 P InChI=1S/C10H16N3O7P/c1-1
    3-3-5(9(11)12-10(13)15)7-
    2-6(14)8(20-7)4-19-21(16,
    17)18/h3,6-8,14H,2,4H2,1H
    3,(H2,11,12,15)(H2,16,17,
    18)/t6-,7+,8+/m0/s1;
    NSXSEZCKIMJZGT-XLPZGREQSA-N    		 C1(=CN(C(=O)N=C1N)C)C2CC(C(COP(=O)(O)O)O
    2)O; CN1C=C([CH]2C[CH](O)[CH](CO[P](O)(O
    )=O)O2)C(=NC1=O)N; CN1C=C(C(=NC1=O)N)[C@
    H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O; CN1C=
    C([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
    )C(=NC1=O)N; CN1C=C(C(=NC1=O)N)C2CC(C(O2
    )COP(=O)(O)O)O    		 (1R)-1-(4-amino-1-methyl-2-oxo-1,2-dihydropyrimidin-5-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol
    26091
    JSQ    		 2 C10 H15 F N5 O13 P3 InChI=1S/C10H15FN5O13P3/c
    11-10-14-7(12)4-8(15-10)1
    6(2-13-4)9-6(18)5(17)3(27
    -9)1-26-31(22,23)29-32(24
    ,25)28-30(19,20)21/h2-3,5
    -6,9,17-18H,1H2,(H,22,23)
    (H,24,25)(H2,12,14,15)(H2
    ,19,20,21)/t3-,5-,6-,9-/m
    1/s1;
    PIOKUWLZUXUBCO-UUOKFMHZSA-N    		 Nc1nc(F)nc2n(cnc12)[CH]3O[CH](CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O;
    c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)O)O)O)F)N; c1nc2c(nc(nc2n
    1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)
    OP(=O)(O)OP(=O)(O)O)O)O)F)N; Nc1nc(F)nc2
    n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O
    )(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O    		 2-fluoro-ATP
    26092
    JSR
    CHEMBL1233769
    ZINC000040977391    		 4 C21 H29 F N4 O InChI=1S/C21H29FN4O/c1-15
    -9-19(26-21(23)10-15)12-1
    7-13-25-14-20(17)27-8-7-2
    4-6-5-16-3-2-4-18(22)11-1
    6/h2-4,9-11,17,20,24-25H,
    5-8,12-14H2,1H3,(H2,23,26
    )/t17-,20-/m1/s1;
    NESZTSPBRDBHCW-YLJYHZDGSA-N    		 Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc3cccc(c3)F;
    Cc1cc(nc(c1)N)C[C@@H]2CNC[C@H]2OCCNCCc3
    cccc(c3)F; Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3
    nc(N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC[C@H
    ]2OCCNCCc3cccc(F)c3)c1; Cc1cc(N)nc(C[CH]
    2CNC[CH]2OCCNCCc3cccc(F)c3)c1    		 6-{[(3R,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    26093
    JSS
    CHEMBL469987
    ZINC000040402515    		 8 C21 H29 F N4 O InChI=1S/C21H29FN4O/c1-15
    -9-19(26-21(23)10-15)12-1
    7-13-25-14-20(17)27-8-7-2
    4-6-5-16-3-2-4-18(22)11-1
    6/h2-4,9-11,17,20,24-25H,
    5-8,12-14H2,1H3,(H2,23,26
    )/t17-,20+/m0/s1;
    NESZTSPBRDBHCW-FXAWDEMLSA-N    		 Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCCc3cccc(
    F)c3)c1; Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc3c
    ccc(c3)F; Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2
    OCCNCCc3cccc(c3)F; Fc1cccc(c1)CCNCCOC2C(
    CNC2)Cc3nc(N)cc(c3)C; Cc1cc(N)nc(C[CH]2C
    NC[CH]2OCCNCCc3cccc(F)c3)c1    		 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    26094
    JST
    DB08028
    ZINC000006761168    		 1 C13 H14 Cl N3 S InChI=1S/C13H14ClN3S/c1-2
    -3-8-15-13-17-16-12(9-18-
    13)10-4-6-11(14)7-5-10/h2
    ,4-7H,1,3,8-9H2,(H,15,17);
    ZVZPCRKQNRRBOQ-UHFFFAOYSA-N    		 C=CCCN=C1NN=C(CS1)c2ccc(cc2)Cl; Clc2ccc(
    C1=NNC(=N/CC\C=C)/SC1)cc2; Clc1ccc(cc1)C
    2=NNC(SC2)=NCCC=C    		 BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-YLIDENE]-AMINE;
    N-ALLYL-5-(4-CHLORO-PHENYL)-6H-1,3,4-THIADIAZIN-2-AMINE
    26095
    JSU    		 2 C21 H32 Cl3 N3 O2 Rh S InChI=1S/C21H32N3O2S.3ClH
    .Rh/c1-12-13(2)15(4)16(14
    (12)3)9-10-22-19(25)8-6-5
    -7-18-20-17(11-27-18)23-2
    1(26)24-20;;;;/h17-18,20H
    ,5-11H2,1-4H3,(H,22,25)(H
    2,23,24,26);3*1H;/q-1;;;;
    +3/p-3/t17-,18-,20-;;;;/m
    0..../s1;
    VZIPCMCWYKDVTP-PCIMLXTCSA-K    		 [Cl-].[Cl-].[Cl-].[Rh+3].CC1=C(C)C(=C(C)
    [C-]1CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N
    [C@H]23)C; CC12=C3([Rh+3]145([C-]2(C4(=C
    53C)C)CCNC(=O)CCCCC6C7C(CS6)NC(=O)N7)([C
    l-])([Cl-])[Cl-])C; [Cl-].[Cl-].[Cl-].[R
    h+3].CC1=C(C)C(=C(C)[C-]1CCNC(=O)CCCC[CH
    ]2SC[CH]3NC(=O)N[CH]23)C; CC12=C3([Rh+3]
    145([C-]2(C4(=C53C)C)CCNC(=O)CCCC[C@H]6[
    C@@H]7[C@H](CS6)NC(=O)N7)([Cl-])([Cl-])[
    Cl-])C    		 trichloro((3~{a}~{S},4~{S},6~{a}~{R})-4-[(5~{R})-5-oxidanyl-5-[2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-ylidene)ethylamino]pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one)rhodium(3+)
    26096
    JSV    		 0 C13 H24 O10 S InChI=1S/C13H24O10S/c1-21
    -12-11(9(19)7(17)4(2-14)2
    2-12)24-13-10(20)8(18)6(1
    6)5(3-15)23-13/h4-20H,2-3
    H2,1H3/t4-,5-,6-,7-,8+,9+
    ,10-,11-,12-,13+/m1/s1;
    WAYOKHSZGNFKSX-VHGSIDFWSA-N    		 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S[CH]
    2O[CH](CO)[CH](O)[CH](O)[CH]2O; CO[C@@H]
    1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S[C@@H
    ]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O; OC
    1C(OC(C(C1O)O)CO)SC2C(O)C(O)C(OC2OC)CO;
    COC1C(C(C(C(O1)CO)O)O)SC2C(C(C(C(O2)CO)O
    )O)O; CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](
    O1)CO)O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@
    H](O2)CO)O)O)O    		 methyl 2-S-beta-D-glucopyranosyl-2-thio-beta-D-glucopyranoside;
    METHYL 2-THIO-BETA-SOPHOROSIDE
    26097
    JSW    		 4 C18 H21 F2 N5 O2 InChI=1S/C18H21F2N5O2/c1-
    11-22-23-18(27-11)24-6-3-
    12(4-7-24)17(26)25-16(2-5
    -21-25)13-8-14(19)10-15(2
    0)9-13/h8-10,12,16,21H,2-
    7H2,1H3/t16-/m0/s1;
    KYFXWICBRBBWQQ-INIZCTEOSA-N    		 Cc1nnc(o1)N2CCC(CC2)C(=O)N3C(CCN3)c4cc(c
    c(c4)F)F; Cc1nnc(o1)N2CCC(CC2)C(=O)N3[C@
    @H](CCN3)c4cc(cc(c4)F)F; Cc1oc(nn1)N2CCC
    (CC2)C(=O)N3NCC[CH]3c4cc(F)cc(F)c4; Cc1o
    c(nn1)N2CCC(CC2)C(=O)N3NCC[C@H]3c4cc(F)c
    c(F)c4    		 [(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone;
    DHP77
    26098
    JSX
    CHEMBL4093894
    ZINC000000126324    		 3 C13 H10 O3 InChI=1S/C13H10O3/c14-12-
    6-4-9(5-7-12)10-2-1-3-11(
    8-10)13(15)16/h1-8,14H,(H
    ,15,16);
    WINNQOZTIDYENK-UHFFFAOYSA-N    		 OC(=O)c1cccc(c1)c2ccc(O)cc2; c1cc(cc(c1)
    C(=O)O)c2ccc(cc2)O    		 3-(4-hydroxyphenyl)benzoic acid
    26099
    JSY
    ZINC000000390261    		 4 C12 H13 N3 InChI=1S/C12H13N3/c1-9-3-
    5-11(6-4-9)15-12-7-10(2)1
    3-8-14-12/h3-8H,1-2H3,(H,
    13,14,15);
    UOTKJOHTPXGQCE-UHFFFAOYSA-N    		 Cc1ccc(cc1)Nc2cc(ncn2)C; Cc1ccc(Nc2cc(C)
    ncn2)cc1; Cc1cc(Nc2ccc(C)cc2)ncn1    		 6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
    26100
    JSZ
    CHEMBL1233771
    ZINC000004008295    		 1 C18 H25 N O5 InChI=1S/C18H25NO5/c1-5-2
    2-18(21)17-12(4)16-14(7-6
    -8-15(16)24-17)23-10-13(2
    0)9-19-11(2)3/h6-8,11,13,
    19-20H,5,9-10H2,1-4H3/t13
    -/m0/s1;
    QVJVMNUTCGTBCH-ZDUSSCGKSA-N    		 CCOC(=O)c1c(c2c(o1)cccc2OC[C@H](CNC(C)C)
    O)C; CCOC(=O)c1c(c2c(o1)cccc2OCC(CNC(C)C
    )O)C; O=C(OCC)c2oc1cccc(OCC(O)CNC(C)C)c1
    c2C; CCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)
    C)c2c1C; CCOC(=O)c1oc2cccc(OC[CH](O)CNC(
    C)C)c2c1C    		 ethyl 4-({(2S)-2-hydroxy-3-[(1-methylethyl)amino]propyl}oxy)-3-methyl-1-benzofuran-2-carboxylate
    26101
    JT0
    CHEMBL4516422
    ZINC000012701772    		 4 C16 H19 Cl N2 O3 S InChI=1S/C16H19ClN2O3S/c1
    -21-9-3-8-19(15(20)10-17)
    16-18-14(11-23-16)12-4-6-
    13(22-2)7-5-12/h4-7,11H,3
    ,8-10H2,1-2H3;
    KZMAWJRXKGLWGS-UHFFFAOYSA-N    		 COCCCN(c1nc(cs1)c2ccc(cc2)OC)C(=O)CCl; C
    (=O)(CCl)N(CCCOC)c2scc(c1ccc(cc1)OC)n2;
    COCCCN(C(=O)CCl)c1scc(n1)c2ccc(OC)cc2    		 2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
    26102
    JT1
    CHEMBL4297295
    DB13095
    ZINC000098209057    		 4 C28 H23 F7 N6 O4 S2 InChI=1S/C28H23F7N6O4S2/c
    29-19-11-15(1-8-21(19)45-
    28(33,34)35)12-37-25(42)2
    0-14-40(26-39-24-22(46-26
    )13-36-23(38-24)16-2-3-16
    )9-10-41(20)47(43,44)18-6
    -4-17(5-7-18)27(30,31)32/
    h1,4-8,11,13,16,20H,2-3,9
    -10,12,14H2,(H,37,42)/t20
    -/m1/s1;
    JQLOVYLALGSISI-HXUWFJFHSA-N    		 c1cc(ccc1C(F)(F)F)S(=O)(=O)N2CCN(C[C@@H]
    2C(=O)NCc3ccc(c(c3)F)OC(F)(F)F)c4nc5c(s4
    )cnc(n5)C6CC6; Fc1cc(CNC(=O)[C@H]2CN(CCN
    2[S](=O)(=O)c3ccc(cc3)C(F)(F)F)c4sc5cnc(
    nc5n4)C6CC6)ccc1OC(F)(F)F; FC(F)(F)Oc1cc
    c(cc1F)CNC(=O)C6N(S(=O)(=O)c2ccc(cc2)C(F
    )(F)F)CCN(c3nc4nc(ncc4s3)C5CC5)C6; c1cc(
    ccc1C(F)(F)F)S(=O)(=O)N2CCN(CC2C(=O)NCc3
    ccc(c(c3)F)OC(F)(F)F)c4nc5c(s4)cnc(n5)C6
    CC6; Fc1cc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O
    )c3ccc(cc3)C(F)(F)F)c4sc5cnc(nc5n4)C6CC6
    )ccc1OC(F)(F)F    		 (2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide
    26103
    JT2    		 3 C13 H18 N4 S2 InChI=1S/C13H18N4S2/c1-7(
    5-14)17-10-2-8(6-18)3-11-
    9(10)4-12(19-11)13(15)16/
    h2-4,7,17-18H,5-6,14H2,1H
    3,(H3,15,16)/t7-/m0/s1;
    QYPDCDACLUDSPR-ZETCQYMHSA-N    		 [H]/N=C(\c1cc2c(cc(cc2s1)CS)N[C@@H](C)CN
    )/N; C[C@@H](CN)Nc1cc(CS)cc2sc(cc12)C(N)
    =N; CC(CN)Nc1cc(cc2c1cc(s2)C(=N)N)CS; C[
    CH](CN)Nc1cc(CS)cc2sc(cc12)C(N)=N    		 4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide
    26104
    JT3    		 1 C20 H11 F5 N3 O5 P S InChI=1S/C20H11F5N3O5PS/c
    21-12-13(22)15(24)19(16(2
    5)14(12)23)33-9-2-1-3-10(
    8(9)4-5-34(30,31)32)35-11
    -6-26-18-17(11)27-7-28-20
    (18)29/h1-7,26H,(H,27,28,
    29)(H2,30,31,32)/b5-4+;
    HKNCSGKFKMZWJG-SNAWJCMRSA-N    		 c1cc(c(c(c1)Sc2c[nH]c3c2N=CNC3=O)/C=C/P(
    =O)(O)O)Oc4c(c(c(c(c4F)F)F)F)F; O[P](O)(
    =O)\C=C\c1c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1
    Sc3c[nH]c4C(=O)NC=Nc34; O[P](O)(=O)C=Cc1
    c(Oc2c(F)c(F)c(F)c(F)c2F)cccc1Sc3c[nH]c4
    C(=O)NC=Nc34; c1cc(c(c(c1)Sc2c[nH]c3c2N=
    CNC3=O)C=CP(=O)(O)O)Oc4c(c(c(c(c4F)F)F)F
    )F    		 [(~{E})-2-[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]-6-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]ethenyl]phosphonic acid
    26105
    JT4    		 2 C20 H23 N5 O4 S InChI=1S/C20H23N5O4S/c1-1
    3(2)30(26,27)18-8-6-5-7-1
    5(18)23-19-21-12-22-20(25
    -19)24-16-11-14(28-3)9-10
    -17(16)29-4/h5-13H,1-4H3,
    (H2,21,22,23,24,25);
    PGEVTSPIPOQOQQ-UHFFFAOYSA-N    		 CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(c
    cc3OC)OC; COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3
    [S](=O)(=O)C(C)C)n2)c1    		 ~{N}4-(2,5-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
    26106
    JT5
    CHEMBL1233772
    DB08029
    ZINC000053683340    		 2 C16 H18 N2 O5 S InChI=1S/C16H18N2O5S/c19-
    11-10-18(12-16(20)17-21)2
    4(22,23)15-8-6-14(7-9-15)
    13-4-2-1-3-5-13/h1-9,19,2
    1H,10-12H2,(H,17,20);
    QQDWEVONJRXVDB-UHFFFAOYSA-N    		 OCCN(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccc
    cc2; c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N(CCO)
    CC(=O)NO; O=C(NO)CN(CCO)S(=O)(=O)c2ccc(c
    1ccccc1)cc2    		 N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide
    26107
    JT6
    CHEMBL38851
    DB08030
    ZINC000000022419    		 1 C16 H14 N2 O3 InChI=1S/C16H14N2O3/c17-1
    1-12-1-3-13(4-2-12)14-5-7
    -15(8-6-14)21-10-9-16(19)
    18-20/h1-8,20H,9-10H2,(H,
    18,19);
    XZWFHJUEAVOHHG-UHFFFAOYSA-N    		 ONC(=O)CCOc1ccc(cc1)c2ccc(cc2)C#N; c1cc(
    ccc1C#N)c2ccc(cc2)OCCC(=O)NO; N#Cc2ccc(c
    1ccc(OCCC(=O)NO)cc1)cc2    		 3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide
    26108
    JT7
    CHEMBL4566080    		 14 C19 H30 B Cl N2 O5 InChI=1S/C19H30BClN2O5/c1
    -11(2)8-16(19(25)23-17(20
    (26)27)9-12(3)4)22-18(24)
    14-7-6-13(28-5)10-15(14)2
    1/h6-7,10-12,16-17,26-27H
    ,8-9H2,1-5H3,(H,22,24)(H,
    23,25)/t16-,17-/m0/s1;
    IUZAVACFOSUDSF-IRXDYDNUSA-N    		 Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=
    O)ccc(OC)c1; B([C@H](CC(C)C)NC(=O)[C@H](
    CC(C)C)NC(=O)c1ccc(cc1Cl)OC)(O)O; COc1cc
    c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)
    C)B(O)O)c(Cl)c1; COc1ccc(C(=O)N[CH](CC(C
    )C)C(=O)N[CH](CC(C)C)B(O)O)c(Cl)c1; B(C(
    CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1Cl)
    OC)(O)O    		 N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
    26109
    JT8    		 1 C33 H48 N4 O4 InChI=1S/C33H48N4O4/c38-3
    0-25-32(40)37-29(24-27-19
    -14-16-21-34-27)33(41)35-
    22-15-9-7-5-3-1-2-4-6-8-1
    3-20-31(39)36-28(30)23-26
    -17-11-10-12-18-26/h10-12
    ,14,16-19,21,28-30,38H,1-
    9,13,15,20,22-25H2,(H,35,
    41)(H,36,39)(H,37,40)/t28
    -,29-,30-/m0/s1;
    XVVTWLRLITWYAF-DTXPUJKBSA-N    		 c1ccc(cc1)CC2C(CC(=O)NC(C(=O)NCCCCCCCCCC
    CCCC(=O)N2)Cc3ccccn3)O; O[CH]1CC(=O)N[CH
    ](Cc2ccccn2)C(=O)NCCCCCCCCCCCCCC(=O)N[CH
    ]1Cc3ccccc3; c1ccc(cc1)C[C@H]2[C@H](CC(=
    O)N[C@H](C(=O)NCCCCCCCCCCCCCC(=O)N2)Cc3c
    cccn3)O; O[C@H]1CC(=O)N[C@@H](Cc2ccccn2)
    C(=O)NCCCCCCCCCCCCCC(=O)N[C@H]1Cc3ccccc3    		 (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-(pyridin-2-ylmethyl)-1,4,9-triazacyclotricosane-2,5,10-trione
    26110
    JT9    		 4 C17 H13 Cl2 N5 O InChI=1S/C17H13Cl2N5O/c1-
    9-10(18)8-11(19)16-22-15(
    23-24(9)16)7-6-14-17(25)2
    1-13-5-3-2-4-12(13)20-14/
    h2-5,8H,6-7H2,1H3,(H,21,2
    5);
    BHMHFOGVMVOAOR-UHFFFAOYSA-N    		 Cc1n2nc(CCC3=Nc4ccccc4NC3=O)nc2c(Cl)cc1C
    l; Cc1c(cc(c2n1nc(n2)CCC3=Nc4ccccc4NC3=O
    )Cl)Cl; O=C1Nc2ccccc2N=C1CCc1nc2c(Cl)cc(
    Cl)c(C)n2n1    		 3-{2-[(4S)-6,8-dichloro-5-methyl[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl}quinoxalin-2(1H)-one
    26111
    JTA
    CHEMBL176599
    ZINC000005545970    		 2 C10 H6 N2 O5 InChI=1S/C10H6N2O5/c13-9-
    5-2-1-3-7(12(16)17)8(5)11
    -4-6(9)10(14)15/h1-4H,(H,
    11,13)(H,14,15);
    BMIZBCVEHSUUNO-UHFFFAOYSA-N    		 c2cc(c1c(c(c(C(O)=O)cn1)O)c2)[N+](=O)[O-
    ]; OC(=O)c1cnc2c(cccc2[N+]([O-])=O)c1O;
    c1cc2c(c(c1)[N+](=O)[O-])ncc(c2O)C(=O)O    		 4-hydroxy-8-nitroquinoline-3-carboxylic acid
    26112
    JTB
    CHEMBL2148074
    ZINC000095561226    		 3 C8 H6 Cl N3 O InChI=1S/C8H6ClN3O/c9-5-1
    -2-8(13)6(3-5)7-4-10-12-1
    1-7/h1-4,13H,(H,10,11,12);
    NBDFMTBYKCBTSW-UHFFFAOYSA-N    		 Oc1ccc(Cl)cc1c2cn[nH]n2; c1cc(c(cc1Cl)c2
    cn[nH]n2)O    		 4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol;
    MMG-0358
    26113
    JTC    		 3 C20 H11 F5 N3 O5 P S InChI=1S/C20H11F5N3O5PS/c
    21-12-13(22)15(24)19(16(2
    5)14(12)23)33-9-1-2-10(8(
    5-9)3-4-34(30,31)32)35-11
    -6-26-18-17(11)27-7-28-20
    (18)29/h1-7,26H,(H,27,28,
    29)(H2,30,31,32)/b4-3+;
    IMXBQYQAJSJWFZ-ONEGZZNKSA-N    		 c1cc(c(cc1Oc2c(c(c(c(c2F)F)F)F)F)/C=C/P(
    =O)(O)O)Sc3c[nH]c4c3N=CNC4=O; c1cc(c(cc1
    Oc2c(c(c(c(c2F)F)F)F)F)C=CP(=O)(O)O)Sc3c
    [nH]c4c3N=CNC4=O; O[P](O)(=O)C=Cc1cc(Oc2
    c(F)c(F)c(F)c(F)c2F)ccc1Sc3c[nH]c4C(=O)N
    C=Nc34; O[P](O)(=O)/C=C/c1cc(Oc2c(F)c(F)
    c(F)c(F)c2F)ccc1Sc3c[nH]c4C(=O)NC=Nc34    		 [(~{E})-2-[2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]-5-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]ethenyl]phosphonic acid
    26114
    JTD    		 2 C54 H105 N O9 InChI=1S/C54H105NO9/c1-3-
    5-7-9-11-13-15-17-18-19-2
    0-21-22-23-24-25-26-27-29
    -31-33-35-37-39-49(58)55-
    46(50(59)47(57)38-36-34-3
    2-30-28-16-14-12-10-8-6-4
    -2)44-63-54-52(61)51(60)5
    3(48(42-56)64-54)62-43-45
    -40-41-45/h45-48,50-54,56
    -57,59-61H,3-44H2,1-2H3,(
    H,55,58)/t46-,47+,48+,50-
    ,51+,52+,53-,54-/m0/s1;
    CVKVQMALSPWMOL-KGOGAPLFSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO
    [C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OC
    C2CC2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O
    )O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC
    1C(C(C(C(O1)CO)OCC2CC2)O)O)C(C(CCCCCCCCC
    CCCCC)O)O; C2(OC(CO)C(OCC1CC1)C(C2O)O)OC
    C(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCC
    CCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCC
    CCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCC2C
    C2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCC
    CCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C
    @@H](CO[C@H]1O[C@H](CO)[C@H](OCC2CC2)[C@
    H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC
    CCC    		 N-[(2S,3S,4R)-1-{[4-O-(cyclopropylmethyl)-alpha-D-galactopyranosyl]oxy}-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
    26115
    JTE
    ZINC000026835939    		 1 C17 H17 F O2 InChI=1S/C17H17FO2/c1-10-
    6-11(2)8-14(7-10)15-5-4-1
    3(9-16(15)18)12(3)17(19)2
    0/h4-9,12H,1-3H3,(H,19,20
    )/t12-/m1/s1;
    CSCOFCJZZSLCNM-GFCCVEGCSA-N    		 C[CH](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc(C)c2
    ; C[C@@H](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc(
    C)c2; Cc1cc(cc(c1)c2ccc(cc2F)C(C)C(=O)O)
    C; Cc1cc(cc(c1)c2ccc(cc2F)[C@@H](C)C(=O)
    O)C    		 (2~{R})-2-[4-(3,5-dimethylphenyl)-3-fluoranyl-phenyl]propanoic acid
    26116
    JTF
    CHEMBL3586689
    ZINC000263620969    		 1 C14 H19 N3 O InChI=1S/C14H19N3O/c1-10-
    9-11-5-4-6-12(13(11)16-14
    (10)18)15-7-8-17(2)3/h4-6
    ,9,15H,7-8H2,1-3H3,(H,16,
    18);
    RIMSJTCQEYACPJ-UHFFFAOYSA-N    		 CC1=Cc2cccc(c2NC1=O)NCCN(C)C; CN(C)CCNc1
    cccc2C=C(C)C(=O)Nc12    		 8-{[2-(dimethylamino)ethyl]amino}-3-methyl-1,2-dihydroquinolin-2-one
    26117
    JTG    		 2 C53 H103 N O9 InChI=1S/C53H103NO9/c1-4-
    7-9-11-13-15-17-19-20-21-
    22-23-24-25-26-27-28-29-3
    1-33-35-37-39-41-48(57)54
    -45(44-62-53-51(60)50(59)
    52(61-42-6-3)47(43-55)63-
    53)49(58)46(56)40-38-36-3
    4-32-30-18-16-14-12-10-8-
    5-2/h6,45-47,49-53,55-56,
    58-60H,3-5,7-44H2,1-2H3,(
    H,54,57)/t45-,46+,47+,49-
    ,50+,51+,52-,53-/m0/s1;
    ALFONRPZUQLTFA-BDHLTHOMSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO
    [C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OC
    C=C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
    ; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO
    [CH]1O[CH](CO)[CH](OCC=C)[CH](O)[CH]1O)[
    CH](O)[CH](O)CCCCCCCCCCCCCC; CCCCCCCCCCC
    CCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H
    ](CO)[C@H](OCC=C)[C@H](O)[C@H]1O)[C@H](O
    )[C@H](O)CCCCCCCCCCCCCC; C1(C(OC(C(C1O)O
    C[C@H]=C)CO)OCC(C(C(CCCCCCCCCCCCCC)O)O)N
    C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)O; CCCCCC
    CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O
    1)CO)OCC=C)O)O)C(C(CCCCCCCCCCCCCC)O)O    		 N-[(2S,3S,4R)-3,4-dihydroxy-1-{[4-O-(prop-2-en-1-yl)-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide
    26118
    JTH
    CHEMBL550937
    ZINC000005447539    		 4 C10 H12 O3 InChI=1S/C10H12O3/c1-6(2)
    7-3-4-8(11)10(13)9(12)5-7
    /h3-6H,1-2H3,(H2,11,12,13
    );
    HVGNSPLLPQWYGC-UHFFFAOYSA-N    		 CC(C)C1=CC=C(O)C(=O)C(=C1)O; O=C1C(O)=CC
    =C(C=C1O)C(C)C; CC(C)C1=CC=C(C(=O)C(=C1)
    O)O    		 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one;
    beta-thujaplicinol
    26119
    JTI    		 1 C21 H23 Cl N4 O3 InChI=1S/C21H23ClN4O3/c1-
    28-11-10-26-20-12-16(22)4
    -7-19(20)25-21(26)24-13-1
    7(27)14-29-18-5-2-15(3-6-
    18)8-9-23/h2-7,12,17,27H,
    8,10-11,13-14H2,1H3,(H,24
    ,25)/t17-/m0/s1;
    MZCRDZUXHLAMCH-KRWDZBQOSA-N    		 COCCn1c(NC[CH](O)COc2ccc(CC#N)cc2)nc3ccc
    (Cl)cc13; COCCn1c(NC[C@H](O)COc2ccc(CC#N
    )cc2)nc3ccc(Cl)cc13; COCCn1c2cc(ccc2nc1N
    C[C@@H](COc3ccc(cc3)CC#N)O)Cl; COCCn1c2c
    c(ccc2nc1NCC(COc3ccc(cc3)CC#N)O)Cl    		 2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile
    26120
    JTJ    		 2 C58 H107 N O9 InChI=1S/C58H107NO9/c1-4-
    6-8-10-12-14-16-18-19-20-
    21-22-23-24-25-26-27-28-3
    0-32-34-36-38-40-53(62)59
    -50(54(63)51(61)39-37-35-
    33-31-29-17-15-13-11-9-7-
    5-2)47-67-58-56(65)55(64)
    57(52(45-60)68-58)66-46-4
    9-43-41-48(3)42-44-49/h41
    -44,50-52,54-58,60-61,63-
    65H,4-40,45-47H2,1-3H3,(H
    ,59,62)/t50-,51+,52+,54-,
    55+,56+,57-,58-/m0/s1;
    GIVNZRSPYYODFU-NDRZXRLISA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[C
    H]1O[CH](CO)[CH](OCc2ccc(C)cc2)[CH](O)[C
    H]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC; O(CC(
    C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCC
    CCCCCCCCCCCCCC)C1C(C(C(C(O1)CO)OCc2ccc(c
    c2)C)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)
    N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H
    ](O1)CO)OCc2ccc(cc2)C)O)O)[C@@H]([C@@H](
    CCCCCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCC
    CCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H
    ](OCc2ccc(C)cc2)[C@H](O)[C@H]1O)[C@H](O)
    [C@H](O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC
    CCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2c
    cc(cc2)C)O)O)C(C(CCCCCCCCCCCCCC)O)O    		 N-[(2S,3S,4R)-3,4-dihydroxy-1-({4-O-[(4-methylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)octadecan-2-yl]hexacosanamide
    26121
    JTK
    ZINC000013672463    		 2 C15 H11 Cl2 F O2 InChI=1S/C15H11Cl2FO2/c1-
    8(15(19)20)9-2-3-13(14(18
    )6-9)10-4-11(16)7-12(17)5
    -10/h2-8H,1H3,(H,19,20)/t
    8-/m1/s1;
    WFTMOACTNNIYQO-MRVPVSSYSA-N    		 C[C@H](c1ccc(c(c1)F)c2cc(cc(c2)Cl)Cl)C(=
    O)O; C[C@@H](C(O)=O)c1ccc(c(F)c1)c2cc(Cl
    )cc(Cl)c2; C[CH](C(O)=O)c1ccc(c(F)c1)c2c
    c(Cl)cc(Cl)c2; CC(c1ccc(c(c1)F)c2cc(cc(c
    2)Cl)Cl)C(=O)O    		 (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]propanoic acid
    26122
    JTL
    CHEMBL4580935
    ZINC000000156495    		 4 C14 H11 N3 O S InChI=1S/C14H11N3OS/c18-1
    4(17-9-11-2-1-7-19-11)10-
    3-4-12-13(8-10)16-6-5-15-
    12/h1-8H,9H2,(H,17,18);
    ZZCPENMOMKGBMP-UHFFFAOYSA-N    		 O=C(NCc1sccc1)c2ccc3nccnc3c2; O=C(NCc1cc
    cs1)c1cc2nccnc2cc1; c1cc(sc1)CNC(=O)c2cc
    c3c(c2)nccn3    		 N-[(thiophen-2-yl)methyl]quinoxaline-6-carboxamide
    26123
    JTM
    CHEMBL4103817    		 2 C57 H104 Cl N O9 InChI=1S/C57H104ClNO9/c1-
    3-5-7-9-11-13-15-17-18-19
    -20-21-22-23-24-25-26-27-
    29-31-33-35-37-39-52(62)5
    9-49(53(63)50(61)38-36-34
    -32-30-28-16-14-12-10-8-6
    -4-2)46-67-57-55(65)54(64
    )56(51(44-60)68-57)66-45-
    47-40-42-48(58)43-41-47/h
    40-43,49-51,53-57,60-61,6
    3-65H,3-39,44-46H2,1-2H3,
    (H,59,62)/t49-,50+,51+,53
    -,54+,55+,56-,57-/m0/s1;
    CFQJQRHBXFESJN-VSVWWTSQSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C
    (C(C(O1)CO)OCc2ccc(cc2)Cl)O)O)C(C(CCCCCC
    CCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC
    (=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H](
    [C@H](O1)CO)OCc2ccc(cc2)Cl)O)O)[C@@H]([C
    @@H](CCCCCCCCCCCCCC)O)O; CCCCCCCCCCCCCCC
    CCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH
    ](OCc2ccc(Cl)cc2)[CH](O)[CH]1O)[CH](O)[C
    H](O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCC
    CCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@
    H](OCc2ccc(Cl)cc2)[C@H](O)[C@H]1O)[C@H](
    O)[C@H](O)CCCCCCCCCCCCCC; C2(OC(CO)C(OCc
    1ccc(Cl)cc1)C(C2O)O)OCC(C(C(CCCCCCCCCCCC
    CC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC    		 N-[(2S,3S,4R)-1-({4-O-[(4-chlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
    26124
    JTN    		 4 C16 H11 Cl2 F O2 InChI=1S/C16H11Cl2FO2/c17
    -11-5-9(6-12(18)8-11)13-2
    -1-10(7-14(13)19)16(3-4-1
    6)15(20)21/h1-2,5-8H,3-4H
    2,(H,20,21);
    DFJGLZRYGZSQOR-UHFFFAOYSA-N    		 c1cc(c(cc1C2(CC2)C(=O)O)F)c3cc(cc(c3)Cl)
    Cl; OC(=O)C1(CC1)c2ccc(c(F)c2)c3cc(Cl)cc
    (Cl)c3    		 1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid
    26125
    JTO    		 9 C13 H12 N3 O5 P S InChI=1S/C13H12N3O5PS/c17
    -13-12-11(15-6-16-13)10(5
    -14-12)23-9-4-2-1-3-8(9)2
    1-7-22(18,19)20/h1-6,14H,
    7H2,(H,15,16,17)(H2,18,19
    ,20);
    VOAJLIGXNWIOPN-UHFFFAOYSA-N    		 c1ccc(c(c1)OCP(=O)(O)O)Sc2c[nH]c3c2N=CNC
    3=O; O[P](O)(=O)COc1ccccc1Sc2c[nH]c3C(=O
    )NC=Nc23    		 [2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenoxy]methylphosphonic acid
    26126
    JTP
    CHEMBL216647
    DB08031
    ZINC000016051938    		 2 C27 H30 N2 O4 InChI=1S/C27H30N2O4/c1-27
    (2,26(31)32)28-25(30)18-1
    2-13-19-21(16-18)29-14-15
    -33-22-11-7-6-10-20(22)24
    (29)23(19)17-8-4-3-5-9-17
    /h6-7,10-13,16-17H,3-5,8-
    9,14-15H2,1-2H3,(H,28,30)
    (H,31,32);
    LNQWELVSNCYKDU-UHFFFAOYSA-N    		 CC(C)(C(=O)O)NC(=O)c1ccc2c(c1)n3c(c2C4CC
    CCC4)-c5ccccc5OCC3; CC(C)(NC(=O)c1ccc2c(
    c1)n3CCOc4ccccc4c3c2C5CCCCC5)C(O)=O; O=C
    (O)C(NC(=O)c5cc1c(c(c2n1CCOc3ccccc23)C4C
    CCCC4)cc5)(C)C    		 N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE;
    2-[(12-CYCLOHEXYL-6,7-DIHYDRO-5-OXA-7A-AZA-DIBENZO[A,E]AZULENE-9-CARBONYL)-AMINO]-2-METHYL-PROPIONIC ACID
    26127
    JTQ    		 2 C13 H10 Cl2 N4 InChI=1S/C13H10Cl2N4/c1-1
    9-5-9(8-4-17-6-18-13(8)16
    )7-2-3-10(14)11(15)12(7)1
    9/h2-6H,1H3,(H2,16,17,18);
    QPVJIMUMKNWEER-UHFFFAOYSA-N    		 Cn1cc(c2ccc(Cl)c(Cl)c12)c3cncnc3N; Cn1cc
    (c2c1c(c(cc2)Cl)Cl)c3cncnc3N    		 5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine
    26128
    JTR    		 2 C19 H21 N5 O3 S InChI=1S/C19H21N5O3S/c1-1
    3(2)28(25,26)17-11-7-5-9-
    15(17)23-19-21-12-20-18(2
    4-19)22-14-8-4-6-10-16(14
    )27-3/h4-13H,1-3H3,(H2,20
    ,21,22,23,24);
    RASVMLMJDOZGLG-UHFFFAOYSA-N    		 CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cccc
    c3OC; COc1ccccc1Nc2ncnc(Nc3ccccc3[S](=O)
    (=O)C(C)C)n2    		 ~{N}2-(2-methoxyphenyl)-~{N}4-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
    26129
    JTS
    ZINC000082270201    		 1 C15 H12 N2 O S InChI=1S/C15H12N2OS/c1-10
    -14(19-9-16-10)15(18)17-1
    3-7-6-11-4-2-3-5-12(11)8-
    13/h2-9H,1H3,(H,17,18);
    UZLLQPJAEOJDCI-UHFFFAOYSA-N    		 Cc1c(scn1)C(=O)Nc2ccc3ccccc3c2; O=C(Nc2c
    c1ccccc1cc2)c3scnc3C; Cc1ncsc1C(=O)Nc2cc
    c3ccccc3c2    		 4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
    26130
    JTT
    ZINC000014429132    		 1 C16 H14 N2 O S InChI=1S/C16H14N2OS/c1-10
    -15(20-11(2)17-10)16(19)1
    8-14-8-7-12-5-3-4-6-13(12
    )9-14/h3-9H,1-2H3,(H,18,1
    9);
    CXTLAWSTWSPWGT-UHFFFAOYSA-N    		 O=C(c1sc(nc1C)C)Nc3cc2ccccc2cc3; Cc1c(sc
    (n1)C)C(=O)Nc2ccc3ccccc3c2; Cc1sc(C(=O)N
    c2ccc3ccccc3c2)c(C)n1    		 2,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
    26131
    JTU
    ZINC000002735561    		 1 C21 H20 Br N O2 InChI=1S/C21H20BrNO2/c1-4
    -12(2)14-5-7-15(8-6-14)20
    -13(3)19(21(24)25)17-11-1
    6(22)9-10-18(17)23-20/h5-
    12H,4H2,1-3H3,(H,24,25)/t
    12-/m1/s1;
    YMJMVVCOCCXSSD-GFCCVEGCSA-N    		 CC[C@@H](C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)B
    r)C(=O)O)C; CC[CH](C)c1ccc(cc1)c2nc3ccc(
    Br)cc3c(C(O)=O)c2C; CCC(C)c1ccc(cc1)c2c(
    c(c3cc(ccc3n2)Br)C(=O)O)C; CC[C@@H](C)c1
    ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C; O=C
    (O)c1c3cc(Br)ccc3nc(c1C)c2ccc(cc2)C(C)CC    		 6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid
    26132
    JTV    		 4 C57 H105 N O9 InChI=1S/C57H105NO9/c1-3-
    5-7-9-11-13-15-17-18-19-2
    0-21-22-23-24-25-26-27-29
    -31-33-35-40-44-52(61)58-
    49(53(62)50(60)43-39-34-3
    2-30-28-16-14-12-10-8-6-4
    -2)47-66-57-55(64)54(63)5
    6(51(45-59)67-57)65-46-48
    -41-37-36-38-42-48/h36-38
    ,41-42,49-51,53-57,59-60,
    62-64H,3-35,39-40,43-47H2
    ,1-2H3,(H,58,61)/t49-,50+
    ,51+,53-,54+,55+,56-,57-/
    m0/s1;
    XDALVMZANJGPPV-VSVWWTSQSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO
    [C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](O
    )[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC;
    CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C
    O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O
    Cc2ccccc2)O)O)[C@@H]([C@@H](CCCCCCCCCCCC
    CC)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC
    (COC1C(C(C(C(O1)CO)OCc2ccccc2)O)O)C(C(CC
    CCCCCCCCCCCC)O)O; C1(OC(C(C(C1OCc2ccccc2
    )O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CC
    CCCCCCCCCCCCCCCCCCCCCCC)CO; CCCCCCCCCCCC
    CCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)
    [CH](OCc2ccccc2)[CH](O)[CH]1O)[CH](O)[CH
    ](O)CCCCCCCCCCCCCC    		 N-{(2S,3S,4R)-1-[(4-O-benzyl-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide
    26133
    JTW
    CHEMBL4443095    		 3 C15 H15 Cl N2 O6 S2 InChI=1S/C15H15ClN2O6S2/c
    16-12-9-13(25(21,22)10-4-
    2-1-3-5-10)11(15(20)18-6-
    7-19)8-14(12)26(17,23)24/
    h1-5,8-9,19H,6-7H2,(H,18,
    20)(H2,17,23,24);
    KLUHDZWPAPUVIW-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)c2cc(c(cc2C(=O)NCCO)S
    (=O)(=O)N)Cl; N[S](=O)(=O)c1cc(C(=O)NCCO
    )c(cc1Cl)[S](=O)(=O)c2ccccc2    		 4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide
    26134
    JTX    		 4 C16 H19 F3 N8 InChI=1S/C16H19F3N8/c1-10
    -20-9-11(16(17,18)19)14-2
    1-12(23-27(10)14)5-6-13-2
    2-15(24-25(13)2)26-7-3-4-
    8-26/h9H,3-8H2,1-2H3;
    QFPMZHXWGQCPET-UHFFFAOYSA-N    		 Cc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C(F
    )(F)F; FC(F)(F)c1cnc(C)n2nc(nc12)CCc1nc(
    nn1C)N1CCCC1; Cn1nc(nc1CCc2nn3c(C)ncc(c3
    n2)C(F)(F)F)N4CCCC4    		 (4S)-5-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-8-(trifluoromethyl)[1,2,4]triazolo[1,5-c]pyrimidine
    26135
    JTY    		 2 C10 H8 N2 O4 S2 InChI=1S/C10H8N2O4S2/c13-
    10(14)8-9(17-6-11-8)12-18
    (15,16)7-4-2-1-3-5-7/h1-6
    ,12H,(H,13,14);
    XOXXLROXAKZQOM-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)Nc2c(ncs2)C(=O)O; OC(
    =O)c1ncsc1N[S](=O)(=O)c2ccccc2    		 5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid
    26136
    JTZ
    CHEMBL1160734
    ZINC000000086599    		 5 C15 H23 N O2 InChI=1S/C15H23NO2/c1-4-7
    -13-8-5-6-9-15(13)18-11-1
    4(17)10-16-12(2)3/h4-6,8-
    9,12,14,16-17H,1,7,10-11H
    2,2-3H3/t14-/m0/s1;
    PAZJSJFMUHDSTF-AWEZNQCLSA-N    		 O(c1ccccc1C\C=C)CC(O)CNC(C)C; CC(C)NCC(C
    Oc1ccccc1CC=C)O; CC(C)NC[C@@H](COc1ccccc
    1CC=C)O; CC(C)NC[C@H](O)COc1ccccc1CC=C;
    CC(C)NC[CH](O)COc1ccccc1CC=C    		 (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol
    26137
    JU0
    CHEMBL5182222    		 1 C19 H16 Br F3 N4 O4 S InChI=1S/C19H16BrF3N4O4S/
    c20-9-3-10(5-24-4-9)32-19
    -18(30)16(17(29)14(7-28)3
    1-19)27-6-13(25-26-27)8-1
    -11(21)15(23)12(22)2-8/h1
    -6,14,16-19,28-30H,7H2/t1
    4-,16+,17+,18-,19-/m1/s1;
    FNCLKJPMEFPXOR-QFACEVIFSA-N    		 OC[C@H]1O[C@H](Sc2cncc(Br)c2)[C@H](O)[C@
    H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4; c
    1c(cc(c(c1F)F)F)c2cn(nn2)C3C(C(OC(C3O)Sc
    4cc(cnc4)Br)CO)O; c1c(cc(c(c1F)F)F)c2cn(
    nn2)[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)S
    c4cc(cnc4)Br)CO)O; OC[CH]1O[CH](Sc2cncc(
    Br)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F
    )c(F)c(F)c4    		 (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(5-bromanylpyridin-3-yl)sulfanyl-6-(hydroxymethyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol;
    5-Bromopyridin-3-yl 3-deoxy-3-[4-(3,4,5-trifluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-alpha-D-galactopyranoside
    26138
    JU1    		 2 C61 H113 N O9 InChI=1S/C61H113NO9/c1-6-
    8-10-12-14-16-18-20-21-22
    -23-24-25-26-27-28-29-30-
    32-34-36-38-40-42-55(65)6
    2-52(56(66)53(64)41-39-37
    -35-33-31-19-17-15-13-11-
    9-7-2)49-70-60-58(68)57(6
    7)59(54(47-63)71-60)69-48
    -50-43-45-51(46-44-50)61(
    3,4)5/h43-46,52-54,56-60,
    63-64,66-68H,6-42,47-49H2
    ,1-5H3,(H,62,65)/t52-,53+
    ,54+,56-,57+,58+,59-,60-/
    m0/s1;
    SSSKPQWRYUMYKD-XRRYKDCJSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO
    [C@H]1O[C@H](CO)[C@H](OCc2ccc(cc2)C(C)(C
    )C)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC
    CCCCCCCCC; C2(OC(CO)C(OCc1ccc(C(C)(C)C)c
    c1)C(C2O)O)OCC(C(C(CCCCCCCCCCCCCC)O)O)NC
    (=O)CCCCCCCCCCCCCCCCCCCCCCCCC; CCCCCCCCC
    CCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](
    CO)[CH](OCc2ccc(cc2)C(C)(C)C)[CH](O)[CH]
    1O)[CH](O)[CH](O)CCCCCCCCCCCCCC; CCCCCCC
    CCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1
    )CO)OCc2ccc(cc2)C(C)(C)C)O)O)C(C(CCCCCCC
    CCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCCCCC(
    =O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([
    C@H](O1)CO)OCc2ccc(cc2)C(C)(C)C)O)O)[C@@
    H]([C@@H](CCCCCCCCCCCCCC)O)O    		 N-[(2S,3S,4R)-1-({4-O-[(4-tert-butylphenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
    26139
    JU2
    CHEMBL567352    		 4 C7 H4 Br N5 O InChI=1S/C7H4BrN5O/c8-4-2
    (1-9)3-5(11-4)12-7(10)13-
    6(3)14/h(H4,10,11,12,13,1
    4);
    ZIMIZZXLWCGECW-UHFFFAOYSA-N    		 C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N; N#Cc1c(
    Br)nc2N=C(NC(=O)c12)N; NC1=Nc2[nH]c(Br)c
    (C#N)c2C(=O)N1    		 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    26140
    JU3
    CHEMBL4061300
    ZINC000005158963    		 2 C20 H18 O6 InChI=1S/C20H18O6/c1-10(2
    )3-4-13-15(22)6-5-12(19(1
    3)24)14-9-26-17-8-11(21)7
    -16(23)18(17)20(14)25/h3,
    5-9,21-24H,4H2,1-2H3;
    KCUZCRLRQVRBBV-UHFFFAOYSA-N    		 CC(=CCc1c(ccc(c1O)C2=COc3cc(cc(c3C2=O)O)
    O)O)C; CC(C)=CCc1c(O)ccc(c1O)C2=COc3cc(O
    )cc(O)c3C2=O    		 3-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one;
    Licoisoflavone A
    26141
    JU4    		 2 C57 H103 Cl2 N O9 InChI=1S/C57H103Cl2NO9/c1
    -3-5-7-9-11-13-15-17-18-1
    9-20-21-22-23-24-25-26-27
    -29-31-33-35-37-39-52(63)
    60-49(53(64)50(62)38-36-3
    4-32-30-28-16-14-12-10-8-
    6-4-2)45-68-57-55(66)54(6
    5)56(51(43-61)69-57)67-44
    -46-40-41-47(58)48(59)42-
    46/h40-42,49-51,53-57,61-
    62,64-66H,3-39,43-45H2,1-
    2H3,(H,60,63)/t49-,50+,51
    +,53-,54+,55+,56-,57-/m0/
    s1;
    FTJOYTBQNUIIIT-VSVWWTSQSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C
    (C(C(O1)CO)OCc2ccc(c(c2)Cl)Cl)O)O)C(C(CC
    CCCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCC
    CCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C
    @H]([C@H](O1)CO)OCc2ccc(c(c2)Cl)Cl)O)O)[
    C@@H]([C@@H](CCCCCCCCCCCCCC)O)O; C2(OCc1
    cc(Cl)c(Cl)cc1)C(OC(C(C2O)O)OCC(C(C(CCCC
    CCCCCCCCCC)O)O)NC(=O)CCCCCCCCCCCCCCCCCCC
    CCCCCC)CO; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O
    )N[CH](CO[CH]1O[CH](CO)[CH](OCc2ccc(Cl)c
    (Cl)c2)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCC
    CCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O
    )N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc
    (Cl)c(Cl)c2)[C@H](O)[C@H]1O)[C@H](O)[C@H
    ](O)CCCCCCCCCCCCCC    		 N-[(2S,3S,4R)-1-({4-O-[(3,4-dichlorophenyl)methyl]-alpha-D-galactopyranosyl}oxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
    26142
    JU5    		 1 C38 H45 N5 O3 S InChI=1S/C38H45N5O3S/c1-5
    -42(6-2)33-16-15-30-21-34
    (38(45)46-35(30)22-33)36-
    39-32(26-47-36)25-41-17-9
    -10-27(23-41)24-43(19-18-
    40(3)4)37(44)31-14-13-28-
    11-7-8-12-29(28)20-31/h7-
    8,11-16,20-22,26-27H,5-6,
    9-10,17-19,23-25H2,1-4H3/
    t27-/m0/s1;
    GQWCXNBMVVVKQB-MHZLTWQESA-N    		 CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)c3nc(cs3)C
    N4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5ccc6ccc
    cc6c5; CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3scc
    (CN4CCC[CH](C4)CN(CCN(C)C)C(=O)c5ccc6ccc
    cc6c5)n3; CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3
    scc(CN4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5cc
    c6ccccc6c5)n3; CCN(CC)c1ccc2c(c1)OC(=O)C
    (=C2)c3nc(cs3)CN4CCCC(C4)CN(CCN(C)C)C(=O
    )c5ccc6ccccc6c5    		 ~{N}-[[(3~{S})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
    26143
    JU6    		 1 C24 H26 F N7 O InChI=1S/C24H26FN7O/c1-15
    -24(28-19-5-3-2-4-18(19)2
    6-15)20-12-22-29-21(31-9-
    6-16(25)14-31)13-23(32(22
    )30-20)27-17-7-10-33-11-8
    -17/h2-5,12-13,16-17,27H,
    6-11,14H2,1H3;
    WJHNQPZRFNFKBI-UHFFFAOYSA-N    		 Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)NC5CCOC
    C5)N6CCC(C6)F; Cc1c(nc2ccccc2n1)c3cc4nc(
    cc(n4n3)NC5CCOCC5)N6CC[C@H](C6)F; Cc1nc2
    ccccc2nc1c3cc4nc(cc(NC5CCOCC5)n4n3)N6CC[
    CH](F)C6; Cc1nc2ccccc2nc1c3cc4nc(cc(NC5C
    COCC5)n4n3)N6CC[C@@H](F)C6; FC1CCN(C1)c1
    cc(NC2CCOCC2)n2nc(cc2n1)c1nc2ccccc2nc1C    		 (8S)-5-[(3S)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
    26144
    JU7    		 0 C18 H34 O6 InChI=1S/C18H34O6/c19-12-
    14-15(20)16(21)17(22)18(2
    4-14)23-11-7-2-1-4-8-13-9
    -5-3-6-10-13/h13-22H,1-12
    H2/t14-,15-,16+,17-,18-/m
    1/s1;
    IKXDBGTYPHAFNV-UYTYNIKBSA-N    		 OC[CH]1O[CH](OCCCCCCC2CCCCC2)[CH](O)[CH]
    (O)[CH]1O; C1CCC(CC1)CCCCCCO[C@H]2[C@@H]
    ([C@H]([C@@H]([C@H](O2)CO)O)O)O; C1CCC(C
    C1)CCCCCCOC2C(C(C(C(O2)CO)O)O)O; OC[C@H]
    1O[C@@H](OCCCCCCC2CCCCC2)[C@H](O)[C@@H](
    O)[C@@H]1O; C1(C(C(C(OC1OCCCCCCC2CCCCC2)
    CO)O)O)O    		 6-cyclohexylhexyl beta-D-glucopyranoside
    26145
    JU8    		 1 C13 H12 N4 InChI=1S/C13H12N4/c1-17-7
    -11(9-4-2-3-5-12(9)17)10-
    6-15-8-16-13(10)14/h2-8H,
    1H3,(H2,14,15,16);
    IQUSYKXSEAUSFE-UHFFFAOYSA-N    		 Cn1cc(c2c1cccc2)c3cncnc3N; Cn1cc(c2cncnc
    2N)c3ccccc13    		 5-(1-methylindol-3-yl)pyrimidin-4-amine
    26146
    JU9    		 3 C15 H14 N3 O5 P S InChI=1S/C15H14N3O5PS/c1-
    23-10-3-2-9(4-5-24(20,21)
    22)11(6-10)25-12-7-16-14-
    13(12)17-8-18-15(14)19/h2
    -8,16H,1H3,(H,17,18,19)(H
    2,20,21,22)/b5-4+;
    KJWNOOLCCNIVMI-SNAWJCMRSA-N    		 COc1ccc(c(c1)Sc2c[nH]c3c2N=CNC3=O)C=CP(=
    O)(O)O; COc1ccc(c(c1)Sc2c[nH]c3c2N=CNC3=
    O)/C=C/P(=O)(O)O; COc1ccc(C=C[P](O)(O)=O
    )c(Sc2c[nH]c3C(=O)NC=Nc23)c1; COc1ccc(/C
    =C/[P](O)(O)=O)c(Sc2c[nH]c3C(=O)NC=Nc23)
    c1    		 [(~{E})-2-[4-methoxy-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid
    26147
    JUA    		 2 C26 H36 N8 O5 S InChI=1S/C26H36N8O5S/c1-3
    8-18-11-12-22(39-2)21(16-
    18)33-26-31-17-30-25(34-2
    6)32-20-9-3-4-10-23(20)40
    (36,37)15-7-14-29-24(35)1
    9(28)8-5-6-13-27/h3-4,9-1
    2,16-17,19H,5-8,13-15,27-
    28H2,1-2H3,(H,29,35)(H2,3
    0,31,32,33,34)/t19-/m0/s1;
    DFDOZFPFRRTBOJ-IBGZPJMESA-N    		 COc1ccc(c(c1)Nc2ncnc(n2)Nc3ccccc3S(=O)(=
    O)CCCNC(=O)[C@H](CCCCN)N)OC; COc1ccc(OC)
    c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)CCCNC(=O)[
    CH](N)CCCCN)n2)c1; COc1ccc(c(c1)Nc2ncnc(
    n2)Nc3ccccc3S(=O)(=O)CCCNC(=O)C(CCCCN)N)
    OC; COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O
    )(=O)CCCNC(=O)[C@@H](N)CCCCN)n2)c1    		 (2~{S})-2,6-bis(azanyl)-~{N}-[3-[2-[[4-[(2,5-dimethoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]sulfonylpropyl]hexanamide
    26148
    JUB    		 1 C35 H42 N7 O5 S InChI=1S/C35H40N7O5S/c43-
    42(44)33-15-14-32(34-35(3
    3)37-47-36-34)40-20-17-38
    (18-21-40)19-22-41(48(45,
    46)31-13-12-29-10-4-5-11-
    30(29)23-31)26-28-9-6-16-
    39(25-28)24-27-7-2-1-3-8-
    27/h1-5,7-8,10-15,23,28H,
    6,9,16-22,24-26H2,(H,43,4
    4)/q+1/p+2/t28-/m0/s1;
    QBNBLJUWYPBAGF-NDEPHWFRSA-P    		 O[N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[C@H]3
    CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6c
    cccc6c5)c7nonc17; c1ccc(cc1)C[NH+]2CCCC(
    C2)CN(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+
    ](=O)O)S(=O)(=O)c6ccc7ccccc7c6; O[N+](=O
    )c1ccc(N2CC[NH+](CC2)CCN(C[CH]3CCC[NH+](
    C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c
    7nonc17; c1ccc(cc1)C[NH+]2CCC[C@@H](C2)C
    N(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+](=O
    )O)S(=O)(=O)c6ccc7ccccc7c6    		 [7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]amino]ethyl]piperazin-4-ium-1-yl]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-azanium
    26149
    JUC
    CHEMBL5315514    		 4 C25 H28 F N7 O InChI=1S/C25H28FN7O/c1-16
    -25(28-20-6-4-3-5-19(20)2
    7-16)21-13-23-29-22(32-10
    -7-17(26)15-32)14-24(33(2
    3)30-21)31(2)18-8-11-34-1
    2-9-18/h3-6,13-14,17-18H,
    7-12,15H2,1-2H3;
    XJHYZPHNGDXRJW-UHFFFAOYSA-N    		 Cc1c(nc2ccccc2n1)c3cc4nc(cc(n4n3)N(C)C5C
    COCC5)N6CC[C@H](C6)F; CN(C1CCOCC1)c2cc(n
    c3cc(nn23)c4nc5ccccc5nc4C)N6CC[CH](F)C6;
    CN(C1CCOCC1)c2cc(nc3cc(nn23)c4nc5ccccc5
    nc4C)N6CC[C@@H](F)C6; Cc1c(nc2ccccc2n1)c
    3cc4nc(cc(n4n3)N(C)C5CCOCC5)N6CCC(C6)F;
    CN(c1cc(nc2cc(nn12)c1nc2ccccc2nc1C)N1CCC
    (F)C1)C1CCOCC1    		 (8R)-5-[(3R)-3-fluoropyrrolidin-1-yl]-N-methyl-2-(3-methylquinoxalin-2-yl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
    26150
    JUD    		 4 C58 H104 F3 N O9 InChI=1S/C58H104F3NO9/c1-
    3-5-7-9-11-13-15-17-18-19
    -20-21-22-23-24-25-26-27-
    29-31-33-35-37-39-52(65)6
    2-49(53(66)50(64)38-36-34
    -32-30-28-16-14-12-10-8-6
    -4-2)46-70-57-55(68)54(67
    )56(51(44-63)71-57)69-45-
    47-40-42-48(43-41-47)58(5
    9,60)61/h40-43,49-51,53-5
    7,63-64,66-68H,3-39,44-46
    H2,1-2H3,(H,62,65)/t49-,5
    0+,51+,53-,54+,55+,56-,57
    -/m0/s1;
    HWUZATREPHXBRD-VSVWWTSQSA-N    		 C1(OC(C(C(C1O)O)OCc2ccc(cc2)C(F)(F)F)CO)
    OCC(C(C(CCCCCCCCCCCCCC)O)O)NC(=O)CCCCCCC
    CCCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCC
    CCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OCc2ccc(c
    c2)C(F)(F)F)O)O)C(C(CCCCCCCCCCCCCC)O)O;
    CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO
    [C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OC
    c2ccc(cc2)C(F)(F)F)O)O)[C@@H]([C@@H](CCC
    CCCCCCCCCCC)O)O; CCCCCCCCCCCCCCCCCCCCCCC
    CCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](OCc2cc
    c(cc2)C(F)(F)F)[CH](O)[CH]1O)[CH](O)[CH]
    (O)CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCC
    CCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H]
    (OCc2ccc(cc2)C(F)(F)F)[C@H](O)[C@H]1O)[C
    @H](O)[C@H](O)CCCCCCCCCCCCCC    		 N-{(2S,3S,4R)-3,4-dihydroxy-1-[(4-O-{[4-(trifluoromethyl)phenyl]methyl}-alpha-D-galactopyranosyl)oxy]octadecan-2-yl}hexacosanamide
    26151
    JUE    		 1 C24 H25 N3 O4 InChI=1S/C24H25N3O4/c1-15
    (2)16-4-9-19(10-5-16)26-2
    4(30)22(17-6-11-20(31-3)1
    2-7-17)27-23(29)18-8-13-2
    1(28)25-14-18/h4-12,14-15
    ,22H,13H2,1-3H3,(H,26,30)
    (H,27,29)/t22-/m1/s1;
    YAYNXABYSCGEEK-JOCHJYFZSA-N    		 CC(C)c1ccc(cc1)NC(=O)C(c2ccc(cc2)OC)NC(=
    O)C3=CCC(=O)N=C3; COc1ccc(cc1)[CH](NC(=O
    )C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C; C
    Oc1ccc(cc1)[C@@H](NC(=O)C2=CCC(=O)N=C2)C
    (=O)Nc3ccc(cc3)C(C)C; CC(C)c1ccc(cc1)NC(
    =O)[C@@H](c2ccc(cc2)OC)NC(=O)C3=CCC(=O)N
    =C3    		 ~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide
    26152
    JUF
    CHEMBL2130539    		 2 C14 H16 N2 O2 S InChI=1S/C14H16N2O2S/c1-1
    8-8-7-16-14(17)11-9-12(19
    -13(11)15)10-5-3-2-4-6-10
    /h2-6,9H,7-8,15H2,1H3,(H,
    16,17);
    QOTMPSXFERGPKP-UHFFFAOYSA-N    		 COCCNC(=O)c1cc(sc1N)c2ccccc2 2-azanyl-~{N}-(2-methoxyethyl)-5-phenyl-thiophene-3-carboxamide
    26153
    JUG
    CHEMBL43612
    ZINC000000526257    		 11 C10 H6 O3 InChI=1S/C10H6O3/c11-7-4-
    5-9(13)10-6(7)2-1-3-8(10)
    12/h1-5,12H;
    KQPYUDDGWXQXHS-UHFFFAOYSA-N    		 Oc1cccc2C(=O)C=CC(=O)c12; O=C2c1c(c(O)cc
    c1)C(=O)C=C2; c1cc2c(c(c1)O)C(=O)C=CC2=O    		 5-hydroxynaphthalene-1,4-dione;
    Juglone
    26154
    JUH    		 1 C27 H24 F6 N2 O5 S InChI=1S/C27H24F6N2O5S/c1
    -2-41(39,40)21-14-8-18(9-
    15-21)23(35-22(36)16-17-6
    -4-3-5-7-17)24(37)34-20-1
    2-10-19(11-13-20)25(38,26
    (28,29)30)27(31,32)33/h3-
    15,23,38H,2,16H2,1H3,(H,3
    4,37)(H,35,36)/t23-/m1/s1;
    YNDQSYNAWXKDSD-HSZRJFAPSA-N    		 CC[S](=O)(=O)c1ccc(cc1)[CH](NC(=O)Cc2ccc
    cc2)C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F
    )F; CCS(=O)(=O)c1ccc(cc1)C(C(=O)Nc2ccc(c
    c2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)Cc3ccccc
    3; CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2cc
    c(cc2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)Cc3cc
    ccc3; CC[S](=O)(=O)c1ccc(cc1)[C@@H](NC(=
    O)Cc2ccccc2)C(=O)Nc3ccc(cc3)C(O)(C(F)(F)
    F)C(F)(F)F    		 (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide
    26155
    JUJ
    CHEMBL4448176    		 2 C18 H16 Cl2 N4 O2 InChI=1S/C18H16Cl2N4O2/c1
    9-12-5-10(9-1-2-14(21)22-
    6-9)16-11-7-24(15(26)8-25
    )4-3-13(11)23-18(16)17(12
    )20/h1-2,5-6,23,25H,3-4,7
    -8H2,(H2,21,22);
    VVUOUIPXYFIWLE-UHFFFAOYSA-N    		 Nc1ccc(cn1)c2cc(Cl)c(Cl)c3[nH]c4CCN(Cc4c
    23)C(=O)CO; c1cc(ncc1c2cc(c(c3c2c4c([nH]
    3)CCN(C4)C(=O)CO)Cl)Cl)N; C4N(C(CO)=O)Cc
    1c(nc3c1c(c2cnc(N)cc2)cc(c3Cl)Cl)C4    		 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
    26156
    JUK    		 1 C22 H22 N5 O4 InChI=1S/C22H21N5O4/c23-1
    9-16(21(28)24-12-14-5-3-9
    -30-14)11-17-20(27(19)13-
    15-6-4-10-31-15)25-18-7-1
    -2-8-26(18)22(17)29/h1-2,
    4,6-8,10-11,14,23H,3,5,9,
    12-13H2,(H,24,28)/p+1/t14
    -/m0/s1;
    KUXUMXOWEWRGNF-AWEZNQCLSA-O    		 c1cc(oc1)C[n+]2c(c(cc3c2N=C4C=CC=CN4C3=O
    )C(=O)NCC5CCCO5)N; Nc1c(cc2C(=O)N3C=CC=C
    C3=Nc2[n+]1Cc4occc4)C(=O)NC[C@@H]5CCCO5;
    C1CCOC1CNC(=O)c4cc2C(N5C=CC=CC5=Nc2[n+]
    (Cc3ccco3)c4N)=O; c1cc(oc1)C[n+]2c(c(cc3
    c2N=C4C=CC=CN4C3=O)C(=O)NC[C@@H]5CCCO5)N
    ; Nc1c(cc2C(=O)N3C=CC=CC3=Nc2[n+]1Cc4occ
    c4)C(=O)NC[CH]5CCCO5    		 2-amino-1-[(furan-2-yl)methyl]-5-oxo-3-({[(2S)-oxolan-2-yl]methyl}carbamoyl)-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-1-ium
    26157
    JUL    		 2 C20 H23 N5 O3 InChI=1S/C20H23N5O3/c1-27
    -13-5-6-17-16(11-13)21-18
    (26)12-25(17)19-14-3-2-4-
    15(14)22-20(23-19)24-7-9-
    28-10-8-24/h5-6,11H,2-4,7
    -10,12H2,1H3,(H,21,26);
    YWUHOQHUHVSXGB-UHFFFAOYSA-N    		 COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)N5CCOC
    C5)CCC4; COc1ccc2N(CC(=O)Nc2c1)c3nc(nc4C
    CCc34)N5CCOCC5; COc1cc2NC(=O)CN(c3nc(nc4
    CCCc34)N3CCOCC3)c2cc1    		 7-methoxy-4-[2-(morpholin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one
    26158
    JUM
    CHEMBL5081956    		 1 C16 H14 Cl2 N4 O2 InChI=1S/C16H14Cl2N4O2/c1
    7-11-3-9(8-4-19-20-5-8)14
    -10-6-22(13(24)7-23)2-1-1
    2(10)21-16(14)15(11)18/h3
    -5,21,23H,1-2,6-7H2,(H,19
    ,20);
    UUDFSTGSYHGEEV-UHFFFAOYSA-N    		 c1c(c2c3c([nH]c2c(c1Cl)Cl)CCN(C3)C(=O)CO
    )c4c[nH]nc4; OCC(=O)N1CCc2[nH]c3c(Cl)c(C
    l)cc(c4c[nH]nc4)c3c2C1; C1c2c(CCN1C(CO)=
    O)nc3c2c(cc(c3Cl)Cl)c4cnnc4    		 1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
    26159
    JUN
    CHEMBL4562895    		 1 C21 H20 F6 N2 O5 S InChI=1S/C21H20F6N2O5S/c1
    -3-35(33,34)16-10-4-13(5-
    11-16)17(28-12(2)30)18(31
    )29-15-8-6-14(7-9-15)19(3
    2,20(22,23)24)21(25,26)27
    /h4-11,17,32H,3H2,1-2H3,(
    H,28,30)(H,29,31)/t17-/m1
    /s1;
    HJJYGXDBXQAVQG-QGZVFWFLSA-N    		 CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O
    )Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F; CCS(
    =O)(=O)c1ccc(cc1)C(C(=O)Nc2ccc(cc2)C(C(F
    )(F)F)(C(F)(F)F)O)NC(=O)C; CCS(=O)(=O)c1
    ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)C(C(F)(F)F
    )(C(F)(F)F)O)NC(=O)C; CC[S](=O)(=O)c1ccc
    (cc1)[C@@H](NC(C)=O)C(=O)Nc2ccc(cc2)C(O)
    (C(F)(F)F)C(F)(F)F    		 (2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide
    26160
    JUO
    CHEMBL3318491
    ZINC000222799977    		 4 C11 H12 N6 S InChI=1S/C11H12N6S/c12-5-
    7-6-14-9-8(7)10(16-11(13)
    15-9)17-1-3-18-4-2-17/h6H
    ,1-4H2,(H3,13,14,15,16);
    GKYUKOOTBHIFIT-UHFFFAOYSA-N    		 c1c(c2c([nH]1)nc(nc2N3CCSCC3)N)C#N; Nc1n
    c2[nH]cc(C#N)c2c(n1)N3CCSCC3; N#Cc2c1c(n
    c(nc1nc2)N)N3CCSCC3    		 2-amino-4-thiomorpholino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
    26161
    JUP
    CHEMBL2042136
    ZINC000084655195    		 1 C28 H27 F3 N4 O2 S InChI=1S/C28H27F3N4O2S/c1
    -16(20-6-4-5-7-23(20)28(2
    9,30)31)37-24-12-18(8-9-2
    1(24)27(33)36)22-11-19(13
    -34-26(22)32)25-10-17(15-
    38-25)14-35(2)3/h4-13,15-
    16H,14H2,1-3H3,(H2,32,34)
    (H2,33,36)/t16-/m1/s1;
    DNZGEPPZYMAFLN-MRXNPFEDSA-N    		 FC(F)(F)c1ccccc1C(Oc2c(C(=O)N)ccc(c2)c4c
    c(c3scc(c3)CN(C)C)cnc4N)C; CC(c1ccccc1C(
    F)(F)F)Oc2cc(ccc2C(=O)N)c3cc(cnc3N)c4cc(
    cs4)CN(C)C; C[CH](Oc1cc(ccc1C(N)=O)c2cc(
    cnc2N)c3scc(CN(C)C)c3)c4ccccc4C(F)(F)F;
    C[C@H](c1ccccc1C(F)(F)F)Oc2cc(ccc2C(=O)N
    )c3cc(cnc3N)c4cc(cs4)CN(C)C; C[C@@H](Oc1
    cc(ccc1C(N)=O)c2cc(cnc2N)c3scc(CN(C)C)c3
    )c4ccccc4C(F)(F)F    		 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE
    26162
    JUQ
    CHEMBL4525972    		 14 C24 H23 N3 O4 InChI=1S/C24H23N3O4/c1-31
    -23-20(12-25-22(26-23)21(
    28)17-11-18(17)24(29)30)2
    7(13-14-9-10-14)19-8-4-6-
    15-5-2-3-7-16(15)19/h2-8,
    12,14,17-18H,9-11,13H2,1H
    3,(H,29,30)/t17-,18-/m0/s
    1;
    QYPOYXFLLPVCEL-ROUUACIJSA-N    		 COc1nc(ncc1N(CC2CC2)c3cccc4ccccc34)C(=O)
    [CH]5C[CH]5C(O)=O; COc1c(cnc(n1)C(=O)C2C
    C2C(=O)O)N(CC3CC3)c4cccc5c4cccc5; COc1c(
    cnc(n1)C(=O)[C@H]2C[C@@H]2C(=O)O)N(CC3CC
    3)c4cccc5c4cccc5; COc1nc(ncc1N(CC2CC2)c3
    cccc4ccccc34)C(=O)[C@H]5C[C@@H]5C(O)=O    		 (1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid
    26163
    JUR    		 2 C20 H23 N5 O InChI=1S/C20H23N5O/c21-20
    (26)19-14-17-13-16(15-3-5
    -22-6-4-15)1-2-18(17)25(1
    9)12-11-24-9-7-23-8-10-24
    /h1-6,13-14,23H,7-12H2,(H
    2,21,26);
    LCACVVKEXNYQMY-UHFFFAOYSA-N    		 c1cc2c(cc1c3ccncc3)cc(n2CCN4CCNCC4)C(=O)
    N; NC(=O)c1cc2cc(ccc2n1CCN3CCNCC3)c4ccnc
    c4    		 1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole-2-carboxamide
    26164
    JUS
    CHEMBL3360252
    ZINC000095921221    		 9 C19 H21 N O2 InChI=1S/C19H21NO2/c1-2-3
    -4-5-8-15-11-12-19(17(21)
    13-15)22-18-10-7-6-9-16(1
    8)14-20/h6-7,9-13,21H,2-5
    ,8H2,1H3;
    RPZKERMNVCALKE-UHFFFAOYSA-N    		 CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1; CCCCCCc
    1ccc(c(c1)O)Oc2ccccc2C#N; N#Cc2c(Oc1ccc(
    cc1O)CCCCCC)cccc2    		 2-(2-CYANOPHENOXY)-5-HEXYLPHENOL
    26165
    JUT
    ZINC000000092387    		 8 C9 H6 F2 N2 S InChI=1S/C9H6F2N2S/c10-6-
    2-1-5(3-7(6)11)8-4-14-9(1
    2)13-8/h1-4H,(H2,12,13);
    NDCSJUJQMRFHEX-UHFFFAOYSA-N    		 Nc1scc(n1)c2ccc(F)c(F)c2; c1cc(c(cc1c2cs
    c(n2)N)F)F    		 4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine
    26166
    JUU    		 0 C18 H22 N2 O3 InChI=1S/C18H22N2O3/c19-1
    6(11-14-7-3-1-4-8-14)17(2
    1)13-20(18(22)23)12-15-9-
    5-2-6-10-15/h1-10,16-17,2
    1H,11-13,19H2,(H,22,23)/t
    16-,17+/m0/s1;
    KDVNXIPFNGHIOW-DLBZAZTESA-N    		 c1ccc(cc1)CC(C(CN(Cc2ccccc2)C(=O)O)O)N;
    c1ccc(cc1)C[C@@H]([C@@H](CN(Cc2ccccc2)C(
    =O)O)O)N; N[CH](Cc1ccccc1)[CH](O)CN(Cc2c
    cccc2)C(O)=O; N[C@@H](Cc1ccccc1)[C@H](O)
    CN(Cc2ccccc2)C(O)=O    		 [(2~{R},3~{S})-3-azanyl-2-oxidanyl-4-phenyl-butyl]-(phenylmethyl)carbamic acid
    26167
    JUV
    ZINC000013526436    		 1 C18 H16 O6 InChI=1S/C18H16O6/c19-14-
    6-1-12(2-7-14)5-10-17(21)
    24-16(18(22)23)11-13-3-8-
    15(20)9-4-13/h1-10,16,19-
    20H,11H2,(H,22,23)/b10-5+
    /t16-/m1/s1;
    LVPGCTXCBGXZHO-ZWIJEDICSA-N    		 OC(=O)[C@@H](Cc1ccc(O)cc1)OC(=O)/C=C/c2c
    cc(O)cc2; OC(=O)[CH](Cc1ccc(O)cc1)OC(=O)
    C=Cc2ccc(O)cc2; c1cc(ccc1CC(C(=O)O)OC(=O
    )C=Cc2ccc(cc2)O)O; c1cc(ccc1C[C@H](C(=O)
    O)OC(=O)/C=C/c2ccc(cc2)O)O; c2cc([C@H]=[
    C@H]C(=O)OC(C(O)=O)Cc1ccc(cc1)O)ccc2O    		 (2R)-3-(4-hydroxyphenyl)-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid;
    4-coumaroyl-(R)-3-(4-hydroxyphenyl)lactate
    26168
    JUW
    ZINC000071531628    		 2 C13 H12 N4 InChI=1S/C13H12N4/c1-17-8
    -10(9-4-2-3-5-12(9)17)11-
    6-7-15-13(14)16-11/h2-8H,
    1H3,(H2,14,15,16);
    IEYXYKBZJHPKGV-UHFFFAOYSA-N    		 Cn1cc(c2ccnc(N)n2)c3ccccc13; Cn1cc(c2c1c
    ccc2)c3ccnc(n3)N    		 4-(1-methylindol-3-yl)pyrimidin-2-amine
    26169
    JUX
    CHEMBL2048855
    ZINC000084669832    		 2 C19 H18 N4 O S2 InChI=1S/C19H18N4OS2/c1-1
    3-11-26-19(20-13)23(15-7-
    8-15)18(24)12-25-17-10-9-
    16(21-22-17)14-5-3-2-4-6-
    14/h2-6,9-11,15H,7-8,12H2
    ,1H3;
    DPONSKCACOZTGN-UHFFFAOYSA-N    		 Cc1csc(n1)N(C2CC2)C(=O)CSc3ccc(nn3)c4ccc
    cc4; O=C(CSc1ccc(nn1)c1ccccc1)N(C1CC1)c1
    nc(C)cs1    		 N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-[(6-phenylpyridazin-3-yl)sulfanyl]acetamide
    26170
    JUY    		 2 C25 H25 N5 O4 S InChI=1S/C25H25N5O4S/c31-
    21(10-4-1-7-17-12-11-16-6
    -5-14-27-22(16)28-17)26-1
    5-13-19(25(33)34)29-23(32
    )24-30-18-8-2-3-9-20(18)3
    5-24/h2-3,5-6,8-9,11-12,1
    4,19H,1,4,7,10,13,15H2,(H
    ,26,31)(H,29,32)(H,33,34)
    /t19-/m0/s1;
    WHGYZWMTBKTNLT-IBGZPJMESA-N    		 c1ccc2c(c1)nc(s2)C(=O)NC(CCNC(=O)CCCCc3c
    cc4cccnc4n3)C(=O)O; OC(=O)[C@H](CCNC(=O)
    CCCCc1ccc2cccnc2n1)NC(=O)c3sc4ccccc4n3;
    C(C(NCCC(C(=O)O)NC(c2sc1c(cccc1)n2)=O)=O
    )CCCc3ccc4c(n3)nccc4; c1ccc2c(c1)nc(s2)C
    (=O)N[C@@H](CCNC(=O)CCCCc3ccc4cccnc4n3)C
    (=O)O; OC(=O)[CH](CCNC(=O)CCCCc1ccc2cccn
    c2n1)NC(=O)c3sc4ccccc4n3    		 (2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid
    26171
    JUZ
    CHEMBL4451136    		 1 C26 H32 N4 O4 S InChI=1S/C26H32N4O4S/c1-3
    5-24-7-3-2-5-17(24)21-6-4
    -10-30(21)25(32)14-28-26(
    33)27-13-16-8-9-19-18(11-
    16)23-12-20(29-19)22(31)1
    5-34-23/h2-3,5,7-9,11,20-
    23,29,31H,4,6,10,12-15H2,
    1H3,(H2,27,28,33)/t20-,21
    +,22+,23-/m0/s1;
    BICVGZIZTMOLHN-AFXVXQJMSA-N    		 CSc1ccccc1C2CCCN2C(=O)CNC(=O)NCc3ccc4c(c
    3)C5CC(N4)C(CO5)O; CSc1ccccc1[C@H]2CCCN2
    C(=O)CNC(=O)NCc3ccc4N[C@H]5C[C@H](OC[C@H
    ]5O)c4c3; CSc1ccccc1[C@H]2CCCN2C(=O)CNC(
    =O)NCc3ccc4c(c3)[C@@H]5C[C@H](N4)[C@@H](
    CO5)O; CSc1ccccc1[CH]2CCCN2C(=O)CNC(=O)N
    Cc3ccc4N[CH]5C[CH](OC[CH]5O)c4c3    		 1-[2-[(2~{R})-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-3-[[(1~{S},9~{S},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea
    26172
    JV0
    CHEMBL1277380
    ZINC000064437103    		 6 C25 H30 N2 S2 InChI=1S/C25H30N2S2/c1-4-
    20-5-9-23(10-6-20)27-19(2
    )22(18-26-13-15-29-16-14-
    26)17-25(27)21-7-11-24(28
    -3)12-8-21/h5-12,17H,4,13
    -16,18H2,1-3H3;
    NFXQXSBKNGTIEG-UHFFFAOYSA-N    		 CCc1ccc(cc1)n2c(C)c(CN3CCSCC3)cc2c4ccc(S
    C)cc4; S(c1ccc(cc1)c3cc(c(n3c2ccc(cc2)CC
    )C)CN4CCSCC4)C; CCc1ccc(cc1)n2c(c(cc2c3c
    cc(cc3)SC)CN4CCSCC4)C    		 4-[[1-(4-ethylphenyl)-2-methyl-5-(4-methylsulfanylphenyl)pyrrol-3-yl]methyl]thiomorpholine
    26173
    JV1
    CHEMBL455469
    ZINC000004276689    		 0 C16 H11 N O5 InChI=1S/C16H11NO5/c18-14
    (12-2-1-3-13(9-12)17(19)2
    0)6-4-11-5-7-15-16(8-11)2
    2-10-21-15/h1-9H,10H2/b6-
    4+;
    MALGARLLWBWYQV-GQCTYLIASA-N    		 c1cc(cc(c1)[N+](=O)[O-])C(=O)/C=C/c2ccc3
    c(c2)OCO3; [O-][N+](=O)c1cccc(c1)C(=O)\C
    =C\c2ccc3OCOc3c2; c1cc(cc(c1)[N+](=O)[O-
    ])C(=O)C=Cc2ccc3c(c2)OCO3; [O-][N+](=O)c
    1cccc(c1)C(=O)C=Cc2ccc3OCOc3c2    		 (~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
    26174
    JV2
    CHEMBL4470490    		 1 C26 H32 N4 O4 S InChI=1S/C26H32N4O4S/c1-3
    5-24-7-3-2-5-17(24)21-6-4
    -10-30(21)25(32)14-28-26(
    33)27-13-16-8-9-19-18(11-
    16)23-12-20(29-19)22(31)1
    5-34-23/h2-3,5,7-9,11,20-
    23,29,31H,4,6,10,12-15H2,
    1H3,(H2,27,28,33)/t20-,21
    -,22-,23-/m1/s1;
    BICVGZIZTMOLHN-SSGKUCQKSA-N    		 CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc
    4N[C@@H]5C[C@@H](OC[C@H]5O)c4c3; CSc1ccc
    cc1C2CCCN2C(=O)CNC(=O)NCc3ccc4c(c3)C5CC(
    N4)C(CO5)O; CSc1ccccc1[CH]2CCCN2C(=O)CNC
    (=O)NCc3ccc4N[CH]5C[CH](OC[CH]5O)c4c3; C
    Sc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4
    c(c3)[C@H]5C[C@@H](N4)[C@@H](CO5)O    		 1-(((2R,3S,6R)-3-hydroxy-2,3,4,6-tetrahydro-1H-2,6-methanobenzo[c][1,5]oxazocin-8-yl)methyl)-3-(2-((R)-2-(2-(methylthio)phenyl)pyrrolidin-1-yl)-2-oxoethyl)urea
    26175
    JV3
    ZINC000016946089    		 4 C13 H11 N O2 InChI=1S/C13H11NO2/c1-16-
    13(15)12-4-2-3-11(9-12)10
    -5-7-14-8-6-10/h2-9H,1H3;
    OURDGCXMAZZEBC-UHFFFAOYSA-N    		 COC(=O)c1cccc(c1)c2ccncc2 methyl 3-pyridin-4-ylbenzoate
    26176
    JV4    		 1 C6 H12 F O8 P InChI=1S/C6H12FO8P/c7-1-2
    -3(8)4(9)5(10)6(14-2)15-1
    6(11,12)13/h2-6,8-10H,1H2
    ,(H2,11,12,13)/t2-,3-,4+,
    5-,6-/m1/s1;
    ZDQPPJLAZOIPEN-VFUOTHLCSA-N    		 O[C@H]1[C@H](O)[C@@H](CF)O[C@H](O[P](O)(
    O)=O)[C@@H]1O; C1(C(C(OC(C1O)CF)OP(O)(=O
    )O)O)O; C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)
    F; O[CH]1[CH](O)[CH](CF)O[CH](O[P](O)(O)
    =O)[CH]1O; C([C@@H]1[C@H]([C@@H]([C@H]([
    C@H](O1)OP(=O)(O)O)O)O)O)F    		 6-deoxy-6-fluoro-1-O-phosphono-alpha-D-glucopyranose;
    6-deoxy-6-fluoro-1-O-phosphono-alpha-D-glucose;
    6-deoxy-6-fluoro-1-O-phosphono-D-glucose;
    6-deoxy-6-fluoro-1-O-phosphono-glucose
    26177
    JV5
    CHEMBL4439414    		 1 C15 H14 N4 O2 InChI=1S/C15H14N4O2/c1-10
    -4-2-3-5-14(10)21-9-15(20
    )16-11-6-7-12-13(8-11)18-
    19-17-12/h2-8H,9H2,1H3,(H
    ,16,20)(H,17,18,19);
    VIBQPIOMWNLUQT-UHFFFAOYSA-N    		 Cc1ccccc1OCC(=O)Nc2ccc3c(c2)nn[nH]3; Cc1
    ccccc1OCC(=O)Nc2ccc3[nH]nnc3c2    		 ~{N}-(1~{H}-benzotriazol-5-yl)-2-(2-methylphenoxy)ethanamide
    26178
    JV6
    CHEMBL2289013
    ZINC000031334241    		 1 C12 H14 N6 O7 S InChI=1S/C12H14N6O7S/c1-1
    8-9(6(5-13-18)10(19)20)26
    (22,23)17-12(21)16-11-14-
    7(24-2)4-8(15-11)25-3/h4-
    5H,1-3H3,(H,19,20)(H2,14,
    15,16,17,21);
    VXMNDQDDWDDKOQ-UHFFFAOYSA-N    		 COc1cc(OC)nc(NC(=O)N[S](=O)(=O)c2n(C)ncc
    2C(O)=O)n1; Cn1c(c(cn1)C(=O)O)S(=O)(=O)N
    C(=O)Nc2nc(cc(n2)OC)OC    		 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methyl-pyrazole-4-carboxylic acid
    26179
    JV8
    CHEMBL4441123    		 1 C18 H16 N2 O2 InChI=1S/C18H16N2O2/c1-13
    -4-2-3-5-17(13)22-12-18(2
    1)20-16-7-6-15-11-19-9-8-
    14(15)10-16/h2-11H,12H2,1
    H3,(H,20,21);
    PEVCERQGPZRIFE-UHFFFAOYSA-N    		 Cc1ccccc1OCC(=O)Nc2ccc3cnccc3c2 ~{N}-isoquinolin-6-yl-2-(2-methylphenoxy)ethanamide
    26180
    JV9    		 2 C17 H19 N5 O2 InChI=1S/C17H19N5O2/c1-18
    -17-20-12-5-3-4-11(12)16(
    21-17)22-9-15(23)19-13-8-
    10(24-2)6-7-14(13)22/h6-8
    H,3-5,9H2,1-2H3,(H,19,23)
    (H,18,20,21);
    BRTSQLXTBUCXNF-UHFFFAOYSA-N    		 CNc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC
    2; CNc1nc2CCCc2c(n1)N1CC(=O)Nc2cc(ccc21)
    OC; CNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)cc
    c34    		 7-methoxy-4-[2-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one
    26181
    JVA    		 1 C7 H14 F O7 P InChI=1S/C7H14FO7P/c8-5-4
    (2-16(12,13)14)15-3(1-9)6
    (10)7(5)11/h3-7,9-11H,1-2
    H2,(H2,12,13,14)/t3-,4-,5
    -,6-,7-/m1/s1;
    CDQMFQZEPGCBTC-NYMZXIIRSA-N    		 C1(OC(C(C(C1F)O)O)CO)CP(O)(O)=O; OC[CH]1
    O[CH](C[P](O)(O)=O)[CH](F)[CH](O)[CH]1O;
    OC[C@H]1O[C@H](C[P](O)(O)=O)[C@@H](F)[C
    @@H](O)[C@@H]1O; C(C1C(C(C(C(O1)CP(=O)(O
    )O)F)O)O)O; C([C@@H]1[C@H]([C@@H]([C@@H]
    ([C@H](O1)CP(=O)(O)O)F)O)O)O    		 2,6-anhydro-5,7-dideoxy-5-fluoro-7-phosphono-D-glycero-D-manno-heptitol
    26182
    JVB
    CHEMBL4470075
    ZINC000000191601    		 1 C14 H14 N2 O2 InChI=1S/C14H14N2O2/c1-11
    -5-2-3-7-13(11)18-10-14(1
    7)16-12-6-4-8-15-9-12/h2-
    9H,10H2,1H3,(H,16,17);
    MUOTYWWZYLNCGX-UHFFFAOYSA-N    		 Cc1ccccc1OCC(=O)Nc2cccnc2 2-(2-methylphenoxy)-~{N}-pyridin-3-yl-ethanamide
    26183
    JVC    		 2 C34 H50 N10 O5 InChI=1S/C34H50N10O5/c35-
    13-3-1-11-27-33(49)43-28(
    17-22-7-5-9-24(15-22)19-3
    6)32(48)39-14-4-2-12-26(4
    4-34(37)38)31(47)41-21-30
    (46)40-20-25-10-6-8-23(16
    -25)18-29(45)42-27/h5-10,
    15-16,26-28H,1-4,11-14,17
    -21,35-36H2,(H,39,48)(H,4
    0,46)(H,41,47)(H,42,45)(H
    ,43,49)(H4,37,38,44)/t26-
    ,27+,28+/m1/s1;
    INGPJUUGYREBHI-PKTNWEFCSA-N    		 NCCCC[C@@H]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)
    [C@@H](CCCCNC(=O)[C@H](Cc3cccc(CN)c3)NC1
    =O)NC(N)=N)c2; [H]/N=C(\N)/N[C@@H]1CCCCN
    C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c
    2)CNC(=O)CNC1=O)CCCCN)Cc3cccc(c3)CN; c1c
    c2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=
    O)C(NC(=O)C2)CCCCN)Cc3cccc(c3)CN)NC(=N)N
    ; NCCCC[CH]1NC(=O)Cc2cccc(CNC(=O)CNC(=O)
    [CH](CCCCNC(=O)[CH](Cc3cccc(CN)c3)NC1=O)
    NC(N)=N)c2    		 1-[(8R,15S,18S)-15-[[3-(aminomethyl)phenyl]methyl]-18-(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    26184
    JVD    		 1 C12 H16 N4 O InChI=1S/C12H16N4O/c1-7(2
    )8(3)13-12(17)9-4-5-10-11
    (6-9)15-16-14-10/h4-8H,1-
    3H3,(H,13,17)(H,14,15,16)
    /t8-/m1/s1;
    ONKYUGFAMPVNLE-MRVPVSSYSA-N    		 C[C@H](C(C)C)NC(=O)c1ccc2c(c1)[nH]nn2; C
    C(C)C(C)NC(=O)c1ccc2c(c1)[nH]nn2; CC(C)[
    CH](C)NC(=O)c1ccc2nn[nH]c2c1; CC(C)[C@@H
    ](C)NC(=O)c1ccc2nn[nH]c2c1; c1cc2c(cc1C(
    NC(C)C(C)C)=O)nnn2    		 N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide
    26185
    JVE
    ZINC000118043389    		 1 C15 H13 F N4 O InChI=1S/C15H13FN4O/c16-1
    0-4-2-1-3-8(10)13-9-5-18-
    20-15(9)19-11-6-17-7-12(2
    1)14(11)13/h1-5,13,17H,6-
    7H2,(H2,18,19,20)/t13-/m0
    /s1;
    ITULOGMVDYUWCK-ZDUSSCGKSA-N    		 c1ccc(c(c1)C2c3c[nH]nc3NC4=C2C(=O)CNC4)F
    ; Fc1ccccc1C4c2c(nnc2)NC3=C4C(=O)CNC3; F
    c1ccccc1[CH]2c3c[nH]nc3NC4=C2C(=O)CNC4;
    c1ccc(c(c1)[C@H]2c3c[nH]nc3NC4=C2C(=O)CN
    C4)F; Fc1ccccc1[C@H]2c3c[nH]nc3NC4=C2C(=
    O)CNC4    		 (4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one
    26186
    JVF    		 2 C13 H20 N2 O S InChI=1S/C13H20N2OS/c1-3-
    15(4-2)10-9-14-13(16)11-7
    -5-6-8-12(11)17/h5-8,17H,
    3-4,9-10H2,1-2H3,(H,14,16
    );
    MFTVFFIYFANPCV-UHFFFAOYSA-N    		 CCN(CC)CCNC(=O)c1ccccc1S ~{N}-[2-(diethylamino)ethyl]-2-sulfanyl-benzamide
    26187
    JVH
    CHEMBL4547673    		 1 C23 H27 N3 O5 InChI=1S/C23H27N3O5/c27-1
    7-10-31-18-7-16(17)25-15-
    4-1-11(5-14(15)18)8-24-19
    (28)9-26-22(29)20-12-2-3-
    13(6-12)21(20)23(26)30/h1
    ,4-5,12-13,16-18,20-21,25
    ,27H,2-3,6-10H2,(H,24,28)
    /t12-,13+,16-,17-,18-,20+
    ,21-/m1/s1;
    BOGJVTQQRCPUBE-MZBUVPGESA-N    		 c1cc2c(cc1CNC(=O)CN3C(=O)C4C5CCC(C5)C4C3
    =O)C6CC(N2)C(CO6)O; O[C@@H]1CO[C@@H]2C[C
    @H]1Nc3ccc(CNC(=O)CN4C(=O)[C@@H]5[C@H]6C
    C[C@H](C6)[C@@H]5C4=O)cc23; c1cc2c(cc1CN
    C(=O)CN3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C
    @H]4C3=O)[C@H]6C[C@@H](N2)[C@@H](CO6)O;
    O[CH]1CO[CH]2C[CH]1Nc3ccc(CNC(=O)CN4C(=O
    )[CH]5[CH]6CC[CH](C6)[CH]5C4=O)cc23    		 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide
    26188
    JVI    		 2 C18 H21 N5 O2 InChI=1S/C18H21N5O2/c1-3-
    19-18-21-13-6-4-5-12(13)1
    7(22-18)23-10-16(24)20-14
    -9-11(25-2)7-8-15(14)23/h
    7-9H,3-6,10H2,1-2H3,(H,20
    ,24)(H,19,21,22);
    CQVSFRQJOZPSGM-UHFFFAOYSA-N    		 CCNc1nc2CCCc2c(n1)N1CC(=O)Nc2cc(ccc21)OC
    ; CCNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)ccc
    34; CCNc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)O
    C)CCC2    		 4-[2-(ethylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    26189
    JVJ
    CHEMBL4850391    		 2 C27 H28 N4 O2 InChI=1S/C27H28N4O2/c28-1
    5-19-1-3-22(4-2-19)26-27(
    23-7-5-21(6-8-23)24-11-14
    -32-18-24)31-25(16-30-26)
    33-17-20-9-12-29-13-10-20
    /h1-8,11,14,16,18,20,29H,
    9-10,12-13,15,17,28H2;
    NRQBIXPRZQFYDO-UHFFFAOYSA-N    		 NCc1ccc(cc1)c4c(c3ccc(c2ccoc2)cc3)nc(cn4
    )OCC5CCNCC5; NCc1ccc(cc1)c2ncc(OCC3CCNCC
    3)nc2c4ccc(cc4)c5cocc5; c1cc(ccc1CN)c2c(
    nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5ccoc5    		 1-(4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl)methoxy]pyrazin-2-yl}phenyl)methanamine
    26190
    JVK
    CHEMBL4858184    		 2 C13 H16 Cl N O3 S InChI=1S/C13H16ClNO3S/c1-
    8(2)12(13(17)18)15-11(16)
    7-19-10-5-3-9(14)4-6-10/h
    3-6,8,12H,7H2,1-2H3,(H,15
    ,16)(H,17,18)/t12-/m0/s1;
    IKYARSKDJJAPDW-LBPRGKRZSA-N    		 CC(C)[CH](NC(=O)CSc1ccc(Cl)cc1)C(O)=O; C
    C(C)C(C(=O)O)NC(=O)CSc1ccc(cc1)Cl; CC(C)
    [C@H](NC(=O)CSc1ccc(Cl)cc1)C(O)=O; CC(C)
    [C@@H](C(=O)O)NC(=O)CSc1ccc(cc1)Cl    		 (2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid
    26191
    JVL    		 1 C35 H48 N10 O5 InChI=1S/C35H48N10O5/c36-
    14-5-3-12-27-32(48)39-15-
    6-4-13-28(45-35(37)38)33(
    49)42-21-31(47)41-19-23-9
    -7-8-22(16-23)17-30(46)43
    -29(34(50)44-27)18-24-20-
    40-26-11-2-1-10-25(24)26/
    h1-2,7-11,16,20,27-29,40H
    ,3-6,12-15,17-19,21,36H2,
    (H,39,48)(H,41,47)(H,42,4
    9)(H,43,46)(H,44,50)(H4,3
    7,38,45)/t27-,28+,29-/m0/
    s1;
    NAEFAWNAIOVILE-NHKHRBQYSA-N    		 NCCCC[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)N
    C(=O)Cc4cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=
    O)NC(N)=N)c4; NCCCC[C@@H]1NC(=O)[C@H](Cc
    2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)CNC
    (=O)[C@@H](CCCCNC1=O)NC(N)=N)c4; c1ccc2c
    (c1)c(c[nH]2)CC3C(=O)NC(C(=O)NCCCCC(C(=O
    )NCC(=O)NCc4cccc(c4)CC(=O)N3)NC(=N)N)CCC
    CN; [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H]
    (NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CN
    C1=O)Cc3c[nH]c4c3cccc4)CCCCN    		 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    26192
    JVM
    CHEMBL4862682    		 2 C26 H28 N6 O InChI=1S/C26H28N6O/c27-13
    -18-1-3-21(4-2-18)25-26(2
    2-7-5-20(6-8-22)23-14-30-
    31-15-23)32-24(16-29-25)3
    3-17-19-9-11-28-12-10-19/
    h1-8,14-16,19,28H,9-13,17
    ,27H2,(H,30,31);
    MYADMJMAENDCBG-UHFFFAOYSA-N    		 NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc
    4)c5c[nH]nc5; c1cc(ccc1CN)c2c(nc(cn2)OCC
    3CCNCC3)c4ccc(cc4)c5c[nH]nc5; NCc1ccc(cc
    1)c2ncc(nc2c4ccc(c3cnnc3)cc4)OCC5CCNCC5    		 1-(4-{5-[(piperidin-4-yl)methoxy]-3-[4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl}phenyl)methanamine
    26193
    JVN
    CHEMBL4578507    		 2 C11 H12 F N O2 InChI=1S/C11H12FNO2/c12-6
    -1-2-8-7(3-6)11-4-9(13-8)
    10(14)5-15-11/h1-3,9-11,1
    3-14H,4-5H2/t9-,10-,11-/m
    1/s1;
    HXIPGZKTJOAKDT-GMTAPVOTSA-N    		 O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(F)cc23; O
    [CH]1CO[CH]2C[CH]1Nc3ccc(F)cc23; c1cc2c(
    cc1F)C3CC(N2)C(CO3)O; c1cc2c(cc1F)[C@H]3
    C[C@@H](N2)[C@@H](CO3)O    		 (1~{R},9~{R},10~{S})-4-fluoranyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol
    26194
    JVO    		 1 C21 H23 Cl N4 O2 InChI=1S/C21H23ClN4O2/c1-
    14(2)26-20-11-16(22)5-8-1
    9(20)25-21(26)24-12-17(27
    )13-28-18-6-3-15(4-7-18)9
    -10-23/h3-8,11,14,17,27H,
    9,12-13H2,1-2H3,(H,24,25)
    /t17-/m0/s1;
    SYDWHCIVWIRKCC-KRWDZBQOSA-N    		 CC(C)n1c2cc(ccc2nc1NCC(COc3ccc(cc3)CC#N)
    O)Cl; CC(C)n1c2cc(ccc2nc1NC[C@@H](COc3cc
    c(cc3)CC#N)O)Cl; CC(C)n1c(NC[CH](O)COc2c
    cc(CC#N)cc2)nc3ccc(Cl)cc13; CC(C)n1c(NC[
    C@H](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13    		 2-[4-[(2~{S})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile
    26195
    JVP
    CHEMBL4560385    		 1 C22 H20 F2 N6 O2 InChI=1S/C22H20F2N6O2/c23
    -14-5-8-18(17(24)10-14)32
    -16-6-3-13(4-7-16)20-19(2
    2(27)31)21(26)30(28-20)15
    -2-1-9-29(11-15)12-25/h3-
    8,10,15H,1-2,9,11,26H2,(H
    2,27,31)/t15-/m1/s1;
    SQFDBQCBXUWICP-OAHLLOKOSA-N    		 c1cc(ccc1c2c(c(n(n2)C3CCCN(C3)C#N)N)C(=O
    )N)Oc4ccc(cc4F)F; c3cc(c1nn(c(c1C(=O)N)N
    )C2CCCN(C#N)C2)ccc3Oc4ccc(cc4F)F; c1cc(c
    cc1c2c(c(n(n2)[C@@H]3CCCN(C3)C#N)N)C(=O)
    N)Oc4ccc(cc4F)F; NC(=O)c1c(N)n(nc1c2ccc(
    Oc3ccc(F)cc3F)cc2)[CH]4CCCN(C4)C#N; NC(=
    O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[C@
    @H]4CCCN(C4)C#N    		 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
    26196
    JVQ
    CHEMBL3438117
    ZINC000299851959    		 2 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c1-2-
    15-7-9-5-11-12(18-8-17-11
    )6-10(9)14-4-3-13(15)16/h
    5-6,14H,2-4,7-8H2,1H3;
    LCKKANZPYFOBHG-UHFFFAOYSA-N    		 CCN1Cc2cc3c(cc2NCCC1=O)OCO3; CCN1Cc2cc3O
    COc3cc2NCCC1=O    		 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one
    26197
    JVR    		 2 C19 H21 N5 O2 InChI=1S/C19H21N5O2/c1-26
    -12-7-8-16-15(9-12)21-17(
    25)10-24(16)18-13-3-2-4-1
    4(13)22-19(23-18)20-11-5-
    6-11/h7-9,11H,2-6,10H2,1H
    3,(H,21,25)(H,20,22,23);
    PQVFTRMKRDTVIW-UHFFFAOYSA-N    		 COc1ccc2c(NC(=O)CN2c2nc(NC3CC3)nc3CCCc32
    )c1; COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)N
    C5CC5)CCC4; COc1ccc2N(CC(=O)Nc2c1)c3nc(N
    C4CC4)nc5CCCc35    		 4-[2-(cyclopropylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    26198
    JVS    		 1 C7 H14 F O9 P InChI=1S/C7H14FO9P/c8-2-7
    (17-18(13,14)15)6(12)5(11
    )4(10)3(1-9)16-7/h3-6,9-1
    2H,1-2H2,(H2,13,14,15)/t3
    -,4-,5+,6-,7-/m1/s1;
    QZQSCDCQGPJKOV-XUUWZHRGSA-N    		 C(C1C(C(C(C(O1)(CF)OP(=O)(O)O)O)O)O)O; O
    C[CH]1O[C](CF)(O[P](O)(O)=O)[CH](O)[CH](
    O)[CH]1O; OC[C@H]1O[C@](CF)(O[P](O)(O)=O
    )[C@H](O)[C@@H](O)[C@@H]1O; C1(C(C(CF)(O
    C(C1O)CO)OP(O)(=O)O)O)O; C([C@@H]1[C@H](
    [C@@H]([C@H]([C@@](O1)(CF)OP(=O)(O)O)O)O
    )O)O    		 1-deoxy-1-fluoro-2-O-phosphono-alpha-D-gluco-hept-2-ulopyranose;
    1-deoxy-1-fluoro-2-O-phosphono-alpha-D-gluco-hept-2-ulose;
    1-deoxy-1-fluoro-2-O-phosphono-D-gluco-hept-2-ulose;
    1-deoxy-1-fluoro-2-O-phosphono-gluco-hept-2-ulose
    26199
    JVT    		 2 C19 H21 N5 O InChI=1S/C19H21N5O/c1-23-
    10-12-24(13-11-23)15-8-6-
    14(7-9-15)20-19(25)18-16-
    4-2-3-5-17(16)21-22-18/h2
    -9H,10-13H2,1H3,(H,20,25)
    (H,21,22);
    NZDNAXLFPOOOJE-UHFFFAOYSA-N    		 O=C(c2nnc1ccccc12)Nc4ccc(N3CCN(C)CC3)cc4
    ; CN1CCN(CC1)c2ccc(cc2)NC(=O)c3c4ccccc4[
    nH]n3; CN1CCN(CC1)c2ccc(NC(=O)c3n[nH]c4c
    cccc34)cc2    		 N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
    26200
    JVU    		 1 C44 H61 N9 O5 InChI=1S/C44H61N9O5/c45-2
    1-8-6-17-35-40(55)48-22-9
    -7-18-36(53-44(46)47)42(5
    7)52-37(25-29-11-2-1-3-12
    -29)41(56)49-28-32-14-10-
    13-30(23-32)27-39(54)50-3
    8(43(58)51-35)26-31-19-20
    -33-15-4-5-16-34(33)24-31
    /h4-5,10,13-16,19-20,23-2
    4,29,35-38H,1-3,6-9,11-12
    ,17-18,21-22,25-28,45H2,(
    H,48,55)(H,49,56)(H,50,54
    )(H,51,58)(H,52,57)(H4,46
    ,47,53)/t35-,36+,37+,38-/
    m0/s1;
    PWOFAKYENGEQKJ-LQDUMDOSSA-N    		 c1ccc2cc(ccc2c1)CC3C(=O)NC(C(=O)NCCCCC(C
    (=O)NC(C(=O)NCc4cccc(c4)CC(=O)N3)CC5CCCC
    C5)NC(=N)N)CCCCN; [H]/N=C(/N)\N[C@@H]1CC
    CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2ccc
    c(c2)CNC(=O)[C@H](NC1=O)CC3CCCCC3)Cc4ccc
    5ccccc5c4)CCCCN; NCCCC[C@@H]1NC(=O)[C@H]
    (Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)[C
    @@H](CC5CCCCC5)NC(=O)[C@@H](CCCCNC1=O)NC
    (N)=N)c4; NCCCC[CH]1NC(=O)[CH](Cc2ccc3cc
    ccc3c2)NC(=O)Cc4cccc(CNC(=O)[CH](CC5CCCC
    C5)NC(=O)[CH](CCCCNC1=O)NC(N)=N)c4    		 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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