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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    25201
    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
    25202
    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
    25203
    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
    25204
    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
    25205
    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
    25206
    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
    25207
    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
    25208
    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
    25209
    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
    25210
    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
    25211
    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
    25212
    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
    25213
    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
    25214
    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
    25215
    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
    25216
    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
    25217
    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
    25218
    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
    25219
    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
    25220
    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
    25221
    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
    25222
    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
    25223
    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
    25224
    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
    25225
    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
    25226
    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
    25227
    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
    25228
    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
    25229
    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
    25230
    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
    25231
    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
    25232
    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
    25233
    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
    25234
    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
    25235
    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
    25236
    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
    25237
    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
    25238
    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
    25239
    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
    25240
    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
    25241
    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
    25242
    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
    25243
    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
    25244
    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
    25245
    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+)
    25246
    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
    25247
    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
    25248
    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
    25249
    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
    25250
    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
    25251
    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
    25252
    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
    25253
    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
    25254
    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
    25255
    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
    25256
    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
    25257
    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
    25258
    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
    25259
    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
    25260
    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
    25261
    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
    25262
    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
    25263
    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
    25264
    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
    25265
    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
    25266
    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
    25267
    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
    25268
    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
    25269
    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
    25270
    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
    25271
    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
    25272
    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
    25273
    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
    25274
    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
    25275
    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
    25276
    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
    25277
    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
    25278
    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
    25279
    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
    25280
    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
    25281
    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
    25282
    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
    25283
    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
    25284
    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
    25285
    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
    25286
    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
    25287
    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
    25288
    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
    25289
    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
    25290
    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
    25291
    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
    25292
    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
    25293
    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
    25294
    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
    25295
    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
    25296
    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
    25297
    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
    25298
    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
    25299
    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
    25300
    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
    25301
    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
    25302
    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
    25303
    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
    25304
    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
    25305
    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
    25306
    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
    25307
    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
    25308
    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
    25309
    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
    25310
    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
    25311
    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
    25312
    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
    25313
    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
    25314
    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
    25315
    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
    25316
    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
    25317
    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
    25318
    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
    25319
    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
    25320
    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
    25321
    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
    25322
    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
    25323
    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
    25324
    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
    25325
    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
    25326
    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
    25327
    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
    25328
    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
    25329
    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
    25330
    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
    25331
    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
    25332
    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
    25333
    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
    25334
    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
    25335
    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
    25336
    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
    25337
    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
    25338
    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
    25339
    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
    25340
    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
    25341
    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
    25342
    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
    25343
    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
    25344
    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
    25345
    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
    25346
    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
    25347
    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
    25348
    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
    25349
    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
    25350
    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
    25351
    JVX    		 2 C23 H30 Cl N3 O2 InChI=1S/C23H30ClN3O2/c1-
    22(2,3)17-9-11-18(12-10-1
    7)27(19(28)14-24)20(16-8-
    7-13-25-15-16)21(29)26-23
    (4,5)6/h7-13,15,20H,14H2,
    1-6H3,(H,26,29)/t20-/m1/s
    1;
    RTMPWBZHQAQVCW-HXUWFJFHSA-N    		 CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)
    C(=O)NC(C)(C)C; CC(C)(C)NC(=O)[C@H](N(C(
    =O)CCl)c1ccc(cc1)C(C)(C)C)c2cccnc2; CC(C
    )(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C)(C)
    C)C(=O)CCl; CC(C)(C)c1ccc(cc1)N([C@H](c2
    cccnc2)C(=O)NC(C)(C)C)C(=O)CCl; CC(C)(C)
    NC(=O)[CH](N(C(=O)CCl)c1ccc(cc1)C(C)(C)C
    )c2cccnc2    		 N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide
    25352
    JVY
    CHEMBL4567623    		 3 C19 H21 N3 O3 S InChI=1S/C19H21N3O3S/c1-1
    2-19(13(2)25-21-12)14-10-
    17-16(8-5-9-20-17)18(11-1
    4)26(23,24)22-15-6-3-4-7-
    15/h5,8-11,15,22H,3-4,6-7
    H2,1-2H3;
    XPVKQQFUIYGRLM-UHFFFAOYSA-N    		 Cc1onc(C)c1c2cc3ncccc3c(c2)[S](=O)(=O)NC
    4CCCC4; Cc1c(c(on1)C)c2cc3c(cccn3)c(c2)S
    (=O)(=O)NC4CCCC4; c21ncccc1c(cc(c2)c3c(C
    )onc3C)S(NC4CCCC4)(=O)=O    		 N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
    25353
    JVZ
    ZINC000037867298    		 1 C19 H20 N2 O2 InChI=1S/C19H20N2O2/c22-1
    6(11-21-13-20-18-6-1-2-7-
    19(18)21)12-23-17-9-8-14-
    4-3-5-15(14)10-17/h1-2,6-
    10,13,16,22H,3-5,11-12H2/
    t16-/m0/s1;
    OZCCXUVVMPVMIB-INIZCTEOSA-N    		 c1ccc2c(c1)ncn2C[C@@H](COc3ccc4c(c3)CCC4
    )O; O[CH](COc1ccc2CCCc2c1)Cn3cnc4ccccc34
    ; O[C@H](COc1ccc2CCCc2c1)Cn3cnc4ccccc34;
    c1ccc2c(c1)ncn2CC(COc3ccc4c(c3)CCC4)O    		 (2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol
    25354
    JW1
    ZINC000169744157    		 1 C11 H16 B N O4 InChI=1S/C11H16BNO4/c1-11
    (2,3)17-10(14)13-9-6-4-5-
    8(7-9)12(15)16/h4-7,15-16
    H,1-3H3,(H,13,14);
    CWLNHPXWZRALFS-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)Nc1cccc(c1)B(O)O; c1ccc(B(
    O)O)cc1NC(=O)OC(C)(C)C; B(c1cccc(c1)NC(=
    O)OC(C)(C)C)(O)O    		 {3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid
    25355
    JW2
    CHEMBL4466526
    ZINC000004959855    		 1 C13 H17 N3 O2 InChI=1S/C13H17N3O2/c17-1
    2(13(18)16-10-5-1-2-6-10)
    15-9-11-7-3-4-8-14-11/h3-
    4,7-8,10H,1-2,5-6,9H2,(H,
    15,17)(H,16,18);
    UNZKMRJPKZCKQO-UHFFFAOYSA-N    		 c1ccnc(c1)CNC(=O)C(=O)NC2CCCC2; O=C(NCc1
    ccccn1)C(=O)NC2CCCC2    		 ~{N}'-cyclopentyl-~{N}-(pyridin-2-ylmethyl)ethanediamide
    25356
    JW3
    ZINC000169745654    		 1 C12 H12 B N O4 InChI=1S/C12H12BNO4/c15-1
    2(14-8-11-5-2-6-18-11)9-3
    -1-4-10(7-9)13(16)17/h1-7
    ,16-17H,8H2,(H,14,15);
    BYRIHRGFMYXTLC-UHFFFAOYSA-N    		 O=C(c1cc(B(O)O)ccc1)NCc2occc2; OB(O)c1cc
    cc(c1)C(=O)NCc2occc2; B(c1cccc(c1)C(=O)N
    Cc2ccco2)(O)O    		 (3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid
    25357
    JW4
    CHEMBL3926851    		 1 C25 H22 N4 O InChI=1S/C25H22N4O/c1-13-
    6-9-20-18(5-4-10-26-20)22
    (13)19-11-17(23-14(2)29-3
    0-15(23)3)12-21-24(19)28-
    25(27-21)16-7-8-16/h4-6,9
    -12,16H,7-8H2,1-3H3,(H,27
    ,28);
    KHQQNXFBTALTQF-UHFFFAOYSA-N    		 Cc1ccc2c(c1c3cc(cc4c3nc([nH]4)C5CC5)c6c(
    noc6C)C)cccn2; Cc1onc(C)c1c2cc3[nH]c(nc3
    c(c2)c4c(C)ccc5ncccc45)C6CC6; c3(cc2nc(C
    1CC1)nc2c(c3)c5c4cccnc4ccc5C)c6c(C)noc6C    		 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
    25358
    JW5
    ZINC000058649740    		 1 C10 H15 N2 O10 P InChI=1S/C10H15N2O10P/c13
    -2-4-1-6(14)11-10(17)12(4
    )9-8(16)7(15)5(22-9)3-21-
    23(18,19)20/h1,5,7-9,13,1
    5-16H,2-3H2,(H,11,14,17)(
    H2,18,19,20)/t5-,7-,8-,9-
    /m1/s1;
    MSQUFEPNTQRBDI-ZOQUXTDFSA-N    		 O=C1NC(=O)N(C(=C1)CO)C2OC(C(O)C2O)COP(=O
    )(O)O; C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(
    =O)(O)O)O)O)CO; C1=C(N(C(=O)NC1=O)[C@H]2
    [C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C
    O; OCC1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]2O; OCC1=CC(=O)N
    C(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[
    CH]2O    		 6-(HYDROXYMETHYL)URIDINE 5'-(DIHYDROGEN PHOSPHATE)
    25359
    JW6    		 1 C33 H48 N10 O6 InChI=1S/C33H48N10O6/c34-
    12-3-1-8-24-30(47)38-13-4
    -2-9-25(43-33(36)37)31(48
    )40-19-29(46)39-18-22-7-5
    -6-20(14-22)17-28(45)41-2
    6(32(49)42-24)16-21-10-11
    -27(44)23(35)15-21/h5-7,1
    0-11,14-15,24-26,44H,1-4,
    8-9,12-13,16-19,34-35H2,(
    H,38,47)(H,39,46)(H,40,48
    )(H,41,45)(H,42,49)(H4,36
    ,37,43)/t24-,25+,26-/m0/s
    1;
    RKZWERWMSWLYFI-NXCFDTQHSA-N    		 NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(N)c2)
    NC(=O)Cc3cccc(CNC(=O)CNC(=O)[C@@H](CCCCN
    C1=O)NC(N)=N)c3; NCCCC[CH]1NC(=O)[CH](Cc
    2ccc(O)c(N)c2)NC(=O)Cc3cccc(CNC(=O)CNC(=
    O)[CH](CCCCNC1=O)NC(N)=N)c3; c1cc2cc(c1)
    CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=
    O)C2)Cc3ccc(c(c3)N)O)CCCCN)NC(=N)N; [H]/
    N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[
    C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CNC1=O)Cc3
    ccc(c(c3)N)O)CCCCN    		 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-[(3-azanyl-4-oxidanyl-phenyl)methyl]-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
    25360
    JW7
    CHEMBL3110303
    ZINC000095920871    		 3 C18 H20 N6 O InChI=1S/C18H20N6O/c25-16
    -11-15(21-13-7-3-1-4-8-13
    )17(18-19-12-20-22-18)23-
    24(16)14-9-5-2-6-10-14/h2
    ,5-6,9-13,21H,1,3-4,7-8H2
    ,(H,19,20,22);
    CRZJAUQQVQGZNE-UHFFFAOYSA-N    		 c1ccc(cc1)N2C(=O)C=C(C(=N2)c3[nH]cnn3)NC
    4CCCCC4; O=C1C=C(NC2CCCCC2)C(=NN1c3ccccc
    3)c4[nH]cnn4; O=C2C=C(C(=NN2c1ccccc1)c3n
    ncn3)NC4CCCCC4    		 5-(cyclohexylamino)-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
    25361
    JW8
    ZINC000169745098    		 2 C9 H12 B N O4 S InChI=1S/C9H12BNO4S/c12-1
    0(13)8-2-4-9(5-3-8)16(14,
    15)11-6-1-7-11/h2-5,12-13
    H,1,6-7H2;
    IOGLONDWRZETTA-UHFFFAOYSA-N    		 B(c1ccc(cc1)S(=O)(=O)N2CCC2)(O)O; OB(O)c
    1ccc(cc1)[S](=O)(=O)N2CCC2; c1(ccc(B(O)O
    )cc1)S(=O)(N2CCC2)=O    		 {4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid
    25362
    JW9
    CHEMBL5173886    		 3 C20 H21 N O InChI=1S/C20H21NO/c1-15(2
    1(2)14-16-10-12-18(22)13-
    11-16)19-9-5-7-17-6-3-4-8
    -20(17)19/h3-13,15,22H,14
    H2,1-2H3/t15-/m1/s1;
    QFTKMDZKABQMHI-OAHLLOKOSA-N    		 C[C@H](c1cccc2c1cccc2)N(C)Cc3ccc(cc3)O;
    C[CH](N(C)Cc1ccc(O)cc1)c2cccc3ccccc23; O
    c1ccc(CN(C)C(C)c2cccc3ccccc32)cc1; C[C@@
    H](N(C)Cc1ccc(O)cc1)c2cccc3ccccc23; CC(c
    1cccc2c1cccc2)N(C)Cc3ccc(cc3)O    		 4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol
    25363
    JWA
    CHEMBL4569631    		 3 C19 H25 N3 O4 S InChI=1S/C19H25N3O4S/c1-1
    2-8-9-15(19-13(2)21-26-17
    (19)11-20-14(3)23)10-18(1
    2)27(24,25)22-16-6-4-5-7-
    16/h8-10,16,22H,4-7,11H2,
    1-3H3,(H,20,23);
    WUVRAMLGTYQHNJ-UHFFFAOYSA-N    		 Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3CNC(
    =O)C)C; CC(=O)NCc1onc(C)c1c2ccc(C)c(c2)[
    S](=O)(=O)NC3CCCC3; c1c(c(ccc1c2c(noc2CN
    C(=O)C)C)C)S(=O)(=O)NC3CCCC3    		 N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide
    25364
    JWB
    CHEMBL4584014
    ZINC000002573368    		 1 C11 H13 N O4 InChI=1S/C11H13NO4/c13-7(
    14)4-12-10(15)8-5-1-2-6(3
    -5)9(8)11(12)16/h5-6,8-9H
    ,1-4H2,(H,13,14)/t5-,6+,8
    -,9+;
    VYOORNQXSKWLPQ-RNMOGIQJSA-N    		 OC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@
    H]2C1=O; C1CC2CC1C3C2C(=O)N(C3=O)CC(=O)O
    ; OC(=O)CN1C(=O)[CH]2[CH]3CC[CH](C3)[CH]
    2C1=O; C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C(=
    O)N(C3=O)CC(=O)O    		 2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic acid
    25365
    JWC    		 4 C18 H19 N7 O2 InChI=1S/C18H19N7O2/c1-27
    -18-15(22-13(10-21-18)11-
    4-5-11)17(26)20-8-6-14-23
    -16(25-24-14)12-3-2-7-19-
    9-12/h2-3,7,9-11H,4-6,8H2
    ,1H3,(H,20,26)(H,23,24,25
    );
    HRLMKMIYCGADFK-UHFFFAOYSA-N    		 COc1ncc(nc1C(=O)NCCc1nc(n[NH]1)c1cnccc1)
    C1CC1; COc1ncc(nc1C(=O)NCCc2[nH]nc(n2)c3
    cccnc3)C4CC4; COc1c(nc(cn1)C2CC2)C(=O)NC
    Cc3[nH]nc(n3)c4cccnc4    		 6-cyclopropyl-3-methoxy-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine-2-carboxamide
    25366
    JWD
    CHEMBL4514160    		 4 C19 H17 N3 O2 InChI=1S/C19H17N3O2/c1-10
    -18(12(3)23-21-10)14-8-16
    (19-11(2)22-24-13(19)4)15
    -6-5-7-20-17(15)9-14/h5-9
    H,1-4H3;
    FMFYPUWWJKSKRP-UHFFFAOYSA-N    		 Cc1onc(C)c1c2cc3ncccc3c(c2)c4c(C)onc4C;
    Cc1c(c(on1)C)c2cc(c3cccnc3c2)c4c(noc4C)C
    ; c1c(cc3c(c1c2c(noc2C)C)cccn3)c4c(noc4C
    )C    		 5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline
    25367
    JWE
    CHEMBL4471729    		 1 C13 H8 Br F N4 InChI=1S/C13H8BrFN4/c14-9
    -6-18-13(16)12-8(9)1-2-10
    (19-12)7-3-4-17-11(15)5-7
    /h1-6H,(H2,16,18);
    KARJFNUGCLEZKM-UHFFFAOYSA-N    		 c1cc(nc2c1c(cnc2N)Br)c3ccnc(c3)F; Nc1ncc
    (Br)c2ccc(nc12)c3ccnc(F)c3    		 5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine
    25368
    JWF
    CHEMBL3139285
    ZINC000095921397    		 2 C23 H23 Cl N8 O InChI=1S/C23H23ClN8O/c1-3
    0-10-12-31(13-11-30)18-8-
    4-17(5-9-18)27-20-14-21(3
    3)32(19-6-2-16(24)3-7-19)
    29-22(20)23-25-15-26-28-2
    3/h2-9,14-15,27H,10-13H2,
    1H3,(H,25,26,28);
    QFOJWYRWOUEPJP-UHFFFAOYSA-N    		 Clc5ccc(N4N=C(c1ncnn1)C(Nc3ccc(N2CCN(C)C
    C2)cc3)=CC4=O)cc5; CN1CCN(CC1)c2ccc(cc2)
    NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(cc5)Cl;
    CN1CCN(CC1)c2ccc(NC3=CC(=O)N(N=C3c4[nH]
    ncn4)c5ccc(Cl)cc5)cc2    		 5-[4-(4-methylpiperazin-1-yl)phenylamino]-2-(4-chlorophenyl)-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
    25369
    JWG
    ZINC000037792768    		 1 C7 H11 N O5 InChI=1S/C7H11NO5/c9-5(1-
    2-6(10)11)8-4-3-7(12)13/h
    1-4H2,(H,8,9)(H,10,11)(H,
    12,13);
    NFQWOKKYYQQDCQ-UHFFFAOYSA-N    		 OC(=O)CCNC(=O)CCC(O)=O; C(CC(=O)O)C(=O)N
    CCC(=O)O    		 4-(3-hydroxy-3-oxopropylamino)-4-oxidanylidene-butanoic acid
    25370
    JWH
    ZINC000003157900    		 1 C15 H21 N O3 InChI=1S/C15H21NO3/c1-2-3
    -4-5-6-11-14(17)16-13-10-
    8-7-9-12(13)15(18)19/h7-1
    0H,2-6,11H2,1H3,(H,16,17)
    (H,18,19);
    DIBJPKPIMHBNDD-UHFFFAOYSA-N    		 CCCCCCCC(=O)Nc1ccccc1C(=O)O; CCCCCCCC(=O
    )Nc1ccccc1C(O)=O    		 2-(octanoylamino)benzoic acid
    25371
    JWI    		 1 C26 H35 N3 O3 InChI=1S/C26H35N3O3/c1-26
    (2,3)20-11-13-22(14-12-20
    )29(23(31)15-17-30)24(19-
    8-7-16-27-18-19)25(32)28-
    21-9-5-4-6-10-21/h7-8,11-
    14,16,18,21,24,30H,4-6,9-
    10,15,17H2,1-3H3,(H,28,32
    )/t24-/m1/s1;
    JJHAFSMKINYTFD-XMMPIXPASA-N    		 CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC
    2)c3cccnc3)C(=O)CCO; CC(C)(C)c1ccc(cc1)N
    ([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)CCO;
    CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2
    )c3cccnc3)C(=O)CCO; CC(C)(C)c1ccc(cc1)N(
    C(=O)CCO)C(c1cccnc1)C(=O)NC1CCCCC1; CC(C
    )(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC
    3)C(=O)CCO    		 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide
    25372
    JWJ    		 4 C19 H20 N4 O2 S2 InChI=1S/C19H20N4O2S2/c1-
    10(2)25-17-11(3)7-20-15(1
    2(17)4)8-27(24)19-22-13-5
    -6-14-18(16(13)23-19)26-9
    -21-14/h5-7,9-10H,8H2,1-4
    H3,(H,22,23)/t27-/m1/s1;
    IEJGBUCGEJTHJK-HHHXNRCGSA-N    		 CC(C)Oc1c(C)cnc(C[S](=O)c2[nH]c3c(ccc4nc
    sc34)n2)c1C; CC(C)Oc1c(C)cnc(C[S@@](=O)c
    2[nH]c3c(ccc4ncsc34)n2)c1C; Cc1cnc(c(c1O
    C(C)C)C)CS(=O)c2[nH]c3c(n2)ccc4c3scn4; C
    C(C)Oc1c(C)c(ncc1C)CS(=O)c1nc2ccc3ncsc3c
    2[NH]1    		 7-[(3,5-dimethyl-4-propan-2-yloxy-pyridin-2-yl)methyl-oxidanyl-$l^{3}-sulfanyl]-8~{H}-imidazo[4,5-g][1,3]benzothiazole
    25373
    JWK
    CHEMBL4527085    		 1 C16 H15 F N4 O InChI=1S/C16H15FN4O/c1-16
    (2,22)11-8-20-15(18)14-10
    (11)3-4-12(21-14)9-5-6-19
    -13(17)7-9/h3-8,22H,1-2H3
    ,(H2,18,20);
    XVUSMHCLFMFBQR-UHFFFAOYSA-N    		 CC(C)(c1cnc(c2c1ccc(n2)c3ccnc(c3)F)N)O;
    CC(C)(O)c1cnc(N)c2nc(ccc12)c3ccnc(F)c3    		 2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol
    25374
    JWL    		 1 C19 H27 N5 O4 InChI=1S/C19H27N5O4/c1-14
    (26)17(13-25)23-19(28)16(
    12-15-8-4-2-5-9-15)22-18(
    27)10-6-3-7-11-21-24-20/h
    2,4-5,8-9,13-14,16-17,26H
    ,3,6-7,10-12H2,1H3,(H,22,
    27)(H,23,28)/t14-,16-,17-
    /m1/s1;
    JYMVTDPABCQINZ-DJIMGWMZSA-N    		 C[C@H]([C@@H](C=O)NC(=O)[C@@H](Cc1ccccc1
    )NC(=O)CCCCCN=[N+]=[N-])O; C[CH](O)[CH](
    NC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[
    N-])C=O; CC(C(C=O)NC(=O)C(Cc1ccccc1)NC(=
    O)CCCCCN=[N+]=[N-])O; C[C@@H](O)[C@H](NC
    (=O)[C@@H](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[
    N-])C=O    		 6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide;
    Beta-lactone antibacterial agent (open form)
    25375
    JWM    		 1 C19 H22 N2 O6 S InChI=1S/C19H22N2O6S/c1-1
    9(2,28(3,26)27)16(18(24)2
    1-25)20-17(23)15-11-9-14(
    10-12-15)8-6-4-5-7-13-22/
    h9-12,16,22,25H,7,13H2,1-
    3H3,(H,20,23)(H,21,24)/t1
    6-/m1/s1;
    RFKFCSZMHYSIDP-MRXNPFEDSA-N    		 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#C
    C#CCCO)S(=O)(=O)C; CC(C)([CH](NC(=O)c1cc
    c(cc1)C#CC#CCCO)C(=O)NO)[S](C)(=O)=O; CC
    (C)([C@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O
    )NO)[S](C)(=O)=O; CC(C)(C(C(=O)NO)NC(=O)
    c1ccc(cc1)C#CC#CCCO)S(=O)(=O)C; N(C(C(=O
    )NO)C(C)(C)S(C)(=O)=O)C(c1ccc(C#CC#CCCO)
    cc1)=O    		 N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
    25376
    JWN
    CHEMBL4531334    		 3 C28 H30 N6 O2 InChI=1S/C28H30N6O2/c1-28
    (2,27(36)33-16-14-32(3)15
    -17-33)23-7-4-21(5-8-23)2
    6(35)31-24-19-34-18-22(6-
    9-25(34)30-24)20-10-12-29
    -13-11-20/h4-13,18-19H,14
    -17H2,1-3H3,(H,31,35);
    IEFFSHLHNYVSEF-UHFFFAOYSA-N    		 CC(C)(c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c
    cncc4)C(=O)N5CCN(CC5)C; CN1CCN(CC1)C(=O)
    C(C)(C)c2ccc(cc2)C(=O)Nc3cn4cc(ccc4n3)c5
    ccncc5    		 4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide
    25377
    JWO    		 1 C27 H37 N3 O3 InChI=1S/C27H37N3O3/c1-26
    (2,3)20-13-15-22(16-14-20
    )30(25(32)27(4,5)33)23(19
    -10-9-17-28-18-19)24(31)2
    9-21-11-7-6-8-12-21/h9-10
    ,13-18,21,23,33H,6-8,11-1
    2H2,1-5H3,(H,29,31)/t23-/
    m1/s1;
    MEDOTIMNIRNAQI-HSZRJFAPSA-N    		 CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)
    c3cccnc3)C(=O)C(C)(C)O; CC(C)(C)c1ccc(cc
    1)N(C(=O)C(C)(C)O)C(c1cccnc1)C(=O)NC1CCC
    CC1; CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O
    )NC3CCCCC3)C(=O)C(C)(C)O; CC(C)(C)c1ccc(
    cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=
    O)C(C)(C)O; CC(C)(C)c1ccc(cc1)N([C@H](c2
    cccnc2)C(=O)NC3CCCCC3)C(=O)C(C)(C)O    		 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
    25378
    JWP    		 1 C22 H26 N2 O7 S InChI=1S/C22H26N2O7S/c1-2
    2(2,32(29,30)15-17-13-31-
    14-17)19(21(27)24-28)23-2
    0(26)18-10-8-16(9-11-18)7
    -5-3-4-6-12-25/h8-11,17,1
    9,25,28H,6,12-15H2,1-2H3,
    (H,23,26)(H,24,27)/t19-/m
    0/s1;
    HUQFNHQVVJRSBA-IBGZPJMESA-N    		 CC(C)([C@@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C
    (=O)NO)[S](=O)(=O)CC2COC2; CC(C)([CH](NC
    (=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(
    =O)CC2COC2; C(S(C(C)(C(C(=O)NO)NC(c1ccc(
    C#CC#CCCO)cc1)=O)C)(=O)=O)C2COC2; CC(C)(
    C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O
    )(=O)CC2COC2; CC(C)([C@@H](C(=O)NO)NC(=O
    )c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2    		 N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
    25379
    JWQ
    CHEMBL4792639    		 1 C14 H9 F3 N4 O3 S InChI=1S/C14H9F3N4O3S/c1-
    24-10-5-7(2-3-9(10)22)4-8
    (6-18)11(23)19-13-21-20-1
    2(25-13)14(15,16)17/h2-5,
    22H,1H3,(H,19,21,23)/b8-4
    +;
    OVZPTQXGZKJHGH-XBXARRHUSA-N    		 COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(nn2)C(
    F)(F)F; COc1cc(ccc1O)/C=C(\C#N)/C(=O)Nc2
    nnc(s2)C(F)(F)F; COc1cc(ccc1O)C=C(C#N)C(
    =O)Nc2nnc(s2)C(F)(F)F; COc1cc(ccc1O)C=C(
    C#N)C(=O)Nc2sc(nn2)C(F)(F)F    		 (~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
    25380
    JWR    		 4 C18 H11 Cl2 N5 O InChI=1S/C18H11Cl2N5O/c19
    -15-13(6-8-21-16(15)20)18
    (26)22-12-7-9-25-14(10-12
    )23-17(24-25)11-4-2-1-3-5
    -11/h1-10H,(H,22,26);
    ZOMFEZZBRUREBY-UHFFFAOYSA-N    		 Clc1nccc(c1Cl)C(=O)Nc1ccn2nc(nc2c1)c1ccc
    cc1; c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4cc
    nc(c4Cl)Cl; Clc1nccc(C(=O)Nc2ccn3nc(nc3c
    2)c4ccccc4)c1Cl    		 2,3-dichloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
    25381
    JWS
    CHEMBL1327043
    ZINC000036387975    		 2 C10 H11 N5 O2 InChI=1S/C10H11N5O2/c1-17
    -5-2-3-7(16)6(4-5)8-13-9(
    11)15-10(12)14-8/h2-4,16H
    ,1H3,(H4,11,12,13,14,15);
    OQGZVJIFCDXDFS-UHFFFAOYSA-N    		 COc1ccc(c(c1)c2nc(nc(n2)N)N)O; n1c(nc(nc
    1c2c(O)ccc(OC)c2)N)N; COc1ccc(O)c(c1)c2n
    c(N)nc(N)n2    		 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol
    25382
    JWT
    ZINC000095921414    		 4 C18 H17 F N4 O4 S InChI=1S/C18H17FN4O4S/c1-
    22(28(26,27)14-9-7-13(19)
    8-10-14)15-16(20)23(18(25
    )21-17(15)24)11-12-5-3-2-
    4-6-12/h2-10H,11,20H2,1H3
    ,(H,21,24,25);
    NBJLHGBRFRTIKT-UHFFFAOYSA-N    		 CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=
    O)c3ccc(cc3)F; CN(C1=C(N)N(Cc2ccccc2)C(=
    O)NC1=O)[S](=O)(=O)c3ccc(F)cc3; Fc1ccc(c
    c1)S(=O)(=O)N(C2=C(N)N(C(=O)NC2=O)Cc3ccc
    cc3)C    		 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide
    25383
    JWV    		 1 C19 H20 N2 O7 S InChI=1S/C19H20N2O7S/c1-2
    8-19(12-29(26,27)13-19)16
    (18(24)21-25)20-17(23)15-
    9-7-14(8-10-15)6-4-2-3-5-
    11-22/h7-10,16,22,25H,5,1
    1-13H2,1H3,(H,20,23)(H,21
    ,24)/t16-/m1/s1;
    QVQHZORAUGAARX-MRXNPFEDSA-N    		 COC1(C[S](=O)(=O)C1)[CH](NC(=O)c2ccc(cc2
    )C#CC#CCCO)C(=O)NO; COC1(CS(=O)(=O)C1)[C
    @@H](C(=O)NO)NC(=O)c2ccc(cc2)C#CC#CCCO;
    COC1(CS(=O)(=O)C1)C(C(=O)NO)NC(=O)c2ccc(
    cc2)C#CC#CCCO; C(CO)C#CC#Cc1ccc(cc1)C(=O
    )NC(C2(CS(C2)(=O)=O)OC)C(=O)NO; COC1(C[S
    ](=O)(=O)C1)[C@H](NC(=O)c2ccc(cc2)C#CC#C
    CCO)C(=O)NO    		 N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
    25384
    JWW
    CHEMBL2426244
    ZINC000008436860    		 3 C16 H21 N O2 InChI=1S/C16H21NO2/c1-2-3
    -4-5-6-11-14-16(19)15(18)
    12-9-7-8-10-13(12)17-14/h
    7-10,19H,2-6,11H2,1H3,(H,
    17,18);
    CEIUIHOQDSVZJQ-UHFFFAOYSA-N    		 CCCCCCCc1c(c(c2ccccc2n1)O)O; CCCCCCCc1nc
    2ccccc2c(O)c1O    		 2-heptylquinoline-3,4-diol
    25385
    JWX
    CHEMBL5182315    		 6 C22 H22 N2 InChI=1S/C22H22N2/c1-16(1
    9-12-7-9-17-8-3-4-10-20(1
    7)19)24(2)15-18-14-23-22-
    13-6-5-11-21(18)22/h3-14,
    16,23H,15H2,1-2H3/t16-/m1
    /s1;
    SKQKRKDBQBKZJK-MRXNPFEDSA-N    		 C[CH](N(C)Cc1c[nH]c2ccccc12)c3cccc4ccccc
    34; CC(c1cccc2c1cccc2)N(C)Cc3c[nH]c4c3cc
    cc4; C[C@H](c1cccc2c1cccc2)N(C)Cc3c[nH]c
    4c3cccc4; C[C@@H](N(C)Cc1c[nH]c2ccccc12)
    c3cccc4ccccc34; CC(c1cccc2ccccc21)N(C)Cc
    1c[NH]c2ccccc21    		 (1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine
    25386
    JWY    		 1 C24 H21 Cl F N5 O2 InChI=1S/C24H21ClFN5O2/c1
    -3-31-21-12-22(27-2)28-13
    -14(21)9-17(23(31)32)16-1
    0-20(19(26)11-18(16)25)30
    -24(33)29-15-7-5-4-6-8-15
    /h4-13H,3H2,1-2H3,(H,27,2
    8)(H2,29,30,33);
    VWSRPILDGFSBIY-UHFFFAOYSA-N    		 CCN1c2cc(ncc2C=C(C1=O)c3cc(c(cc3Cl)F)NC(
    =O)Nc4ccccc4)NC; CCN1C(=O)C(=Cc2cnc(NC)c
    c12)c3cc(NC(=O)Nc4ccccc4)c(F)cc3Cl; c2c(
    NC(Nc1ccccc1)=O)c(cc(c2C=3C(=O)N(c4c(C=3
    )cnc(c4)NC)CC)Cl)F    		 N-{4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-N'-phenylurea
    25387
    JWZ    		 4 C35 H57 N7 O2 InChI=1S/C35H57N7O2/c1-33
    (2)28-11-10-27(30(33)24-2
    8)12-19-39-20-15-35(16-21
    -39)31(43)41(26-42(35)29-
    8-5-4-6-9-29)18-7-17-38(3
    )25-34(44)13-22-40(23-14-
    34)32(36)37/h4-6,8-9,27-2
    8,30,44H,7,10-26H2,1-3H3,
    (H3,36,37)/t27-,28-,30-/m
    0/s1;
    BOKDSYBHRKGRCS-XEVVZDEMSA-N    		 CN(CCCN1CN(c2ccccc2)[C@]3(CCN(CC[C@@H]4C
    C[C@H]5C[C@@H]4C5(C)C)CC3)C1=O)CC6(O)CCN
    (CC6)C(N)=N; CN(CCCN1CN(c2ccccc2)[C]3(CC
    N(CC[CH]4CC[CH]5C[CH]4C5(C)C)CC3)C1=O)CC
    6(O)CCN(CC6)C(N)=N; [H]/N=C(/N)\N1CCC(CC
    1)(CN(C)CCCN2CN(C3(C2=O)CCN(CC3)CC[C@@H]
    4CC[C@H]5C[C@@H]4C5(C)C)c6ccccc6)O; CC1(
    C2CCC(C1C2)CCN3CCC4(CC3)C(=O)N(CN4c5cccc
    c5)CCCN(C)CC6(CCN(CC6)C(=N)N)O)C    		 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide
    25388
    JX0
    ZINC000002406940    		 4 C18 H18 Cl N3 O S InChI=1S/C18H18ClN3OS/c1-
    12-15-11-16(17(23)21-9-3-
    2-4-10-21)24-18(15)22(20-
    12)14-7-5-13(19)6-8-14/h5
    -8,11H,2-4,9-10H2,1H3;
    XIGJPULZGSRFEL-UHFFFAOYSA-N    		 Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)N4CCCC
    C4; Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)N4
    CCCCC4; Clc1ccc(cc1)n1nc(C)c2cc(sc21)C(=
    O)N1CCCCC1    		 [1-(4-chlorophenyl)-3-methyl-1H-thieno[2,3-c]pyrazol-5-yl](piperidin-1-yl)methanone
    25389
    JX1    		 1 C28 H23 N3 O5 InChI=1S/C28H23N3O5/c1-15
    -6-11-19(20-5-4-12-29-26(
    15)20)21-13-22(24(34)14-2
    3(21)33)27-25(28(36-31-27
    )30-16(2)32)17-7-9-18(35-
    3)10-8-17/h4-14,33-34H,1-
    3H3,(H,30,32);
    KKYMWBFTVXNUET-UHFFFAOYSA-N    		 Cc1ccc(c2c1nccc2)c3cc(c(cc3O)O)c4c(c(on4
    )NC(=O)C)c5ccc(cc5)OC; COc1ccc(cc1)c2c(N
    C(C)=O)onc2c3cc(c(O)cc3O)c4ccc(C)c5ncccc
    45    		 N-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide
    25390
    JX2
    CHEMBL4464777    		 5 C30 H33 N3 O4 InChI=1S/C30H33N3O4/c1-36
    -27-16-14-22(19-21(27)15-
    17-28(34)31-20-24-11-8-18
    -37-24)29-25-12-6-7-13-26
    (25)30(35)33(32-29)23-9-4
    -2-3-5-10-23/h6-8,11,14,1
    6,18-19,23,25-26H,2-5,9-1
    0,12-13,20H2,1H3,(H,31,34
    )/t25-,26+/m0/s1;
    LKXRSFQDUFXVGE-IZZNHLLZSA-N    		 COc1ccc(cc1C#CC(=O)NCc2ccco2)C3=NN(C(=O)
    [C@H]4[C@@H]3CC=CC4)C5CCCCCC5; COc1ccc(c
    c1C#CC(=O)NCc2ccco2)C3=NN(C(=O)C4C3CC=CC
    4)C5CCCCCC5; COc1ccc(cc1C#CC(=O)NCc2occc
    2)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35;
    COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CC
    CCCC4)C(=O)[C@@H]5CC=CC[C@H]35    		 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide
    25391
    JX4    		 4 C21 H23 N7 O InChI=1S/C21H23N7O/c1-27-
    12-14(9-24-27)16-13-28-18
    (11-23-21(28)8-19(16)29-2
    )17-4-3-5-20(26-17)25-15-
    6-7-22-10-15/h3-5,8-9,11-
    13,15,22H,6-7,10H2,1-2H3,
    (H,25,26)/t15-/m1/s1;
    IALDYVNFZAPNJV-OAHLLOKOSA-N    		 Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4cccc(n4)NC5
    CCNC5; Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4cccc
    (n4)N[C@@H]5CCNC5; c1c(c(OC)cc2ncc(n12)c
    3nc(ccc3)NC4CNCC4)c5cn(C)nc5; COc1cc2ncc
    (n2cc1c3cnn(C)c3)c4cccc(N[CH]5CCNC5)n4;
    COc1cc2ncc(n2cc1c3cnn(C)c3)c4cccc(N[C@@H
    ]5CCNC5)n4    		 6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine
    25392
    JX5
    CHEMBL4590944    		 1 C20 H25 I N4 O9 InChI=1S/C20H25IN4O9/c21-
    12-5-3-11(4-6-12)17(29)22
    -9-1-2-15(26)24-14(19(32)
    33)10-23-20(34)25-13(18(3
    0)31)7-8-16(27)28/h3-6,13
    -14H,1-2,7-10H2,(H,22,29)
    (H,24,26)(H,27,28)(H,30,3
    1)(H,32,33)(H2,23,25,34)/
    t13-,14+/m0/s1;
    AOGSPOQTLUVJFT-UONOGXRCSA-N    		 c1cc(ccc1C(=O)NCCCC(=O)NC(CNC(=O)NC(CCC(
    =O)O)C(=O)O)C(=O)O)I; c1cc(ccc1C(=O)NCCC
    C(=O)N[C@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O
    )O)C(=O)O)I; OC(=O)CC[C@H](NC(=O)NC[C@@H
    ](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)
    =O; OC(=O)CC[CH](NC(=O)NC[CH](NC(=O)CCCN
    C(=O)c1ccc(I)cc1)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid
    25393
    JX6    		 1 C22 H33 N3 O5 InChI=1S/C22H33N3O5/c1-22
    (2,3)12-18(25-21(29)30-14
    -15-7-5-4-6-8-15)20(28)24
    -17(13-26)11-16-9-10-23-1
    9(16)27/h4-8,16-18,26H,9-
    14H2,1-3H3,(H,23,27)(H,24
    ,28)(H,25,29)/t16-,17+,18
    -/m0/s1;
    GVWXWUJUDUDFRS-KSZLIROESA-N    		 CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C
    @H](CO)C[C@@H]2CCNC2=O; CC(C)(C)C[CH](NC
    (=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2
    =O; CC(C)(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(
    CC1CCNC1=O)CO; CC(C)(C)C[C@@H](C(=O)N[C@
    @H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2;
    CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)
    OCc2ccccc2    		 N~2~-[(benzyloxy)carbonyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    25394
    JX7
    ZINC000001529743    		 1 C6 H11 N3 O3 InChI=1S/C6H11N3O3/c7-6(8
    )9-3-1-2-4(10)5(11)12/h1-
    3H2,(H,11,12)(H4,7,8,9);
    ARBHXJXXVVHMET-UHFFFAOYSA-N    		 [H]/N=C(/N)\NCCCC(=O)C(=O)O; NC(=N)NCCCC
    (=O)C(O)=O; O=C(CCCNC(=N)\N)C(O)=O; C(CC
    (=O)C(=O)O)CNC(=N)N    		 5-carbamimidamido-2-oxopentanoic acid
    25395
    JX8
    CHEMBL1406064
    ZINC000036381407    		 3 C10 H7 N5 O InChI=1S/C10H7N5O/c16-8-4
    -3-7(10-12-14-15-13-10)6-
    2-1-5-11-9(6)8/h1-5,16H,(
    H,12,13,14,15);
    COSOIVLLWHGBPW-UHFFFAOYSA-N    		 c1cc2c(ccc(c2nc1)O)c3[nH]nnn3; Oc1ccc(c2
    [nH]nnn2)c3cccnc13    		 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol
    25396
    JX9
    CHEMBL4928131
    ZINC000004225170    		 4 C12 H17 N5 InChI=1S/C12H17N5/c1-17(9
    -5-3-2-4-6-9)12-10-11(14-
    7-13-10)15-8-16-12/h7-9H,
    2-6H2,1H3,(H,13,14,15,16);
    OZPJIMVEOOWKCR-UHFFFAOYSA-N    		 CN(c1ncnc2nc[NH]c12)C1CCCCC1; CN(c1c2c(n
    c[nH]2)ncn1)C3CCCCC3; CN(C1CCCCC1)c2ncnc
    3nc[nH]c23    		 N-cyclohexyl-N-methyl-7H-purin-6-amine
    25397
    JXA    		 1 C13 H14 Cl2 N4 O2 InChI=1S/C13H14Cl2N4O2/c1
    4-8-1-7(2-9(15)3-8)10-5-1
    9(18-17-10)6-11-13(21)12(
    20)4-16-11/h1-3,5,11-13,1
    6,20-21H,4,6H2/t11-,12-,1
    3+/m1/s1;
    QVWPLFTVMWIDFF-UPJWGTAASA-N    		 O[CH]1CN[CH](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)
    [CH]1O; O[C@@H]1CN[C@H](Cn2cc(nn2)c3cc(C
    l)cc(Cl)c3)[C@@H]1O; c1c(cc(cc1Cl)Cl)c2c
    n(nn2)CC3C(C(CN3)O)O; C1(C(CNC1Cn3cc(c2c
    c(cc(Cl)c2)Cl)nn3)O)O; c1c(cc(cc1Cl)Cl)c
    2cn(nn2)C[C@@H]3[C@@H]([C@@H](CN3)O)O    		 (2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol
    25398
    JXB    		 1 C9 H11 Br N8 InChI=1S/C9H11BrN8/c10-9-
    16-6-7(11)13-5-14-8(6)18(
    9)4-2-1-3-15-17-12/h5H,1-
    4H2,(H2,11,13,14);
    UOIUSKVGBLVETF-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(c(n2)Br)CCCCN=[N+]=[N-])N;
    Nc1ncnc2n(CCCCN=[N+]=[N-])c(Br)nc12    		 9-(4-azidobutyl)-8-bromanyl-purin-6-amine
    25399
    JXD    		 1 C46 H78 N2 O17 P2 InChI=1S/C46H78N2O17P2/c1
    -29(2)15-10-16-30(3)17-11
    -18-31(4)19-12-20-32(5)21
    -13-22-33(6)23-14-24-34(7
    )25-26-60-66(56,57)65-67(
    58,59)64-46-40(48-36(9)52
    )43(55)44(38(28-50)62-46)
    63-45-39(47-35(8)51)42(54
    )41(53)37(27-49)61-45/h15
    ,17,19,21,23,25,37-46,49-
    50,53-55H,10-14,16,18,20,
    22,24,26-28H2,1-9H3,(H,47
    ,51)(H,48,52)(H,56,57)(H,
    58,59)/b30-17+,31-19+,32-
    21-,33-23-,34-25-/t37-,38
    -,39+,40-,41-,42-,43-,44-
    ,45+,46-/m1/s1;
    MUXGVGLOWSLCMK-NSGWRCNHSA-N    		 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC
    CC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH
    ](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[
    CH]2NC(C)=O)[CH](O)[CH]1NC(C)=O; C1(O)C(
    O)C(C(OC1CO)OC2C(O)C(C(OC2CO)OP(=O)(OP(O
    )(OC[C@H]=C(CC[C@H]=C(C)CC[C@H]=C(CC\C=C
    (\CC\C=C(/C)CC[C@H]=C(C)C)C)C)C)=O)O)NC(
    C)=O)NC(C)=O; CC(=CCC/C(=C/CC/C(=C/CC/C(
    =C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[
    C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[
    C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)
    NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)C; CC(C
    )=CCC/C(C)=C/CC/C(C)=C/CC\C(C)=C/CC\C(C)
    =C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@
    H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C
    @@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C
    @H]1NC(C)=O; CC(=CCCC(=CCCC(=CCCC(=CCCC(
    =CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1
    )CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)NC(=O
    )C)C)C)C)C)C)C
    25400
    JXE    		 1 C9 H11 Br2 N5 InChI=1S/C9H11Br2N5/c10-3
    -1-2-4-16-8-6(15-9(16)11)
    7(12)13-5-14-8/h5H,1-4H2,
    (H2,12,13,14);
    VZDKFJGKRZGJKU-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(c(n2)Br)CCCCBr)N; Nc1ncnc2
    n(CCCCBr)c(Br)nc12    		 8-bromanyl-9-(4-bromanylbutyl)purin-6-amine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • 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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