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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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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    25401
    J8N
    CHEMBL4475496    		 11 C16 H17 Cl N2 O4 S2 InChI=1S/C16H17ClN2O4S2/c
    17-13-10-14(24-11-5-2-1-3
    -6-11)12(9-15(13)25(18,22
    )23)16(21)19-7-4-8-20/h1-
    3,5-6,9-10,20H,4,7-8H2,(H
    ,19,21)(H2,18,22,23);
    BMTAXVGCZUSPJX-UHFFFAOYSA-N    		 c1ccc(cc1)Sc2cc(c(cc2C(=O)NCCCO)S(=O)(=O
    )N)Cl; N[S](=O)(=O)c1cc(C(=O)NCCCO)c(Sc2
    ccccc2)cc1Cl    		 4-chloranyl-~{N}-(3-oxidanylpropyl)-2-phenylsulfanyl-5-sulfamoyl-benzamide
    25402
    J8O    		 0 C17 H15 N5 O InChI=1S/C17H15N5O/c1-22(
    6-7-23)17-12-20-16(11-21-
    17)8-15(10-19)14-4-2-13(9
    -18)3-5-14/h2-5,8,11-12,2
    3H,6-7H2,1H3/b15-8+;
    KAAHKPAHANCLED-OVCLIPMQSA-N    		 CN(CCO)c1cnc(cn1)C=C(C#N)c2ccc(cc2)C#N;
    CN(CCO)c1cnc(cn1)/C=C(\C#N)/c2ccc(cc2)C#
    N; CN(CCO)c1cnc(cn1)\C=C(/C#N)c2ccc(cc2)
    C#N    		 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]pyrazin-2-yl]ethenyl]benzenecarbonitrile
    25403
    J8Q
    CHEMBL4466140    		 8 C19 H23 Cl N2 O3 S2 InChI=1S/C19H23ClN2O3S2/c
    1-2-3-10-22-19(23)15-12-1
    8(27(21,24)25)16(20)13-17
    (15)26-11-9-14-7-5-4-6-8-
    14/h4-8,12-13H,2-3,9-11H2
    ,1H3,(H,22,23)(H2,21,24,2
    5);
    GKEVLRUIWRFAPB-UHFFFAOYSA-N    		 CCCCNC(=O)c1cc(c(cc1SCCc2ccccc2)Cl)S(=O)
    (=O)N; CCCCNC(=O)c1cc(c(Cl)cc1SCCc2ccccc
    2)[S](N)(=O)=O    		 ~{N}-butyl-4-chloranyl-2-(2-phenylethylsulfanyl)-5-sulfamoyl-benzamide
    25404
    J8R    		 0 C18 H16 N4 O InChI=1S/C18H16N4O/c1-22(
    8-9-23)18-7-4-15(13-21-18
    )10-17(12-20)16-5-2-14(11
    -19)3-6-16/h2-7,10,13,23H
    ,8-9H2,1H3/b17-10+;
    MMFJPNCXBGQMOQ-LICLKQGHSA-N    		 CN(CCO)c1ccc(cn1)/C=C(\C#N)/c2ccc(cc2)C#
    N; CN(CCO)c1ccc(cn1)C=C(C#N)c2ccc(cc2)C#
    N; CN(CCO)c1ccc(cn1)\C=C(/C#N)c2ccc(cc2)
    C#N    		 4-[(~{Z})-1-cyano-2-[6-[2-hydroxyethyl(methyl)amino]pyridin-3-yl]ethenyl]benzenecarbonitrile
    25405
    J8S
    CHEMBL1450144
    ZINC000000865051    		 1 C21 H25 N O2 S InChI=1S/C21H25NO2S/c1-24
    -20-15-18(25-2)8-9-19(20)
    21(23)22-12-10-17(11-13-2
    2)14-16-6-4-3-5-7-16/h3-9
    ,15,17H,10-14H2,1-2H3;
    OMGLGPKQUFSRNN-UHFFFAOYSA-N    		 COc1cc(ccc1C(=O)N2CCC(CC2)Cc3ccccc3)SC;
    COc1cc(SC)ccc1C(=O)N2CCC(CC2)Cc3ccccc3;
    c1c(SC)ccc(c1OC)C(N3CCC(Cc2ccccc2)CC3)=O    		 (4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone
    25406
    J8T    		 6 C6 H14 N O6 P InChI=1S/C6H14NO6P/c1-6(2
    ,4(8)5(7)9)3-13-14(10,11)
    12/h4,8H,3H2,1-2H3,(H2,7,
    9)(H2,10,11,12)/t4-/m0/s1;
    UUMQHJQLVJSTLV-BYPYZUCNSA-N    		 CC(C)(COP(=O)(O)O)C(C(=O)N)O; CC(C)(CO[P
    ](O)(O)=O)[CH](O)C(N)=O; CC(C)(CO[P](O)(
    O)=O)[C@@H](O)C(N)=O; CC(C)(COP(=O)(O)O)
    [C@H](C(=O)N)O    		 [(3~{R})-4-azanyl-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
    25407
    J8U    		 0 C21 H22 N4 InChI=1S/C21H22N4/c1-24(2
    )12-13-25(3)21-10-6-17(7-
    11-21)14-20(16-23)19-8-4-
    18(15-22)5-9-19/h4-11,14H
    ,12-13H2,1-3H3/b20-14+;
    BCLYGBLOTWSFBR-XSFVSMFZSA-N    		 CN(C)CCN(C)c1ccc(cc1)/C=C(\C#N)/c2ccc(cc
    2)C#N; CN(C)CCN(C)c1ccc(cc1)\C=C(C#N)\c2
    ccc(cc2)C#N; CN(C)CCN(C)c1ccc(cc1)C=C(C#
    N)c2ccc(cc2)C#N    		 4-[(~{Z})-1-cyano-2-[4-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethenyl]benzenecarbonitrile
    25408
    J8V    		 1 C20 H13 F3 N2 O5 InChI=1S/C20H13F3N2O5/c21
    -20(22,23)15-10-14(30-13-
    7-2-1-3-8-13)16(18(27)25-
    15)17(26)24-12-6-4-5-11(9
    -12)19(28)29/h1-10H,(H,24
    ,26)(H,25,27)(H,28,29);
    QMARDTCIJVODCK-UHFFFAOYSA-N    		 C=2(Oc1ccccc1)C=C(C(F)(F)F)NC(C=2C(=O)Nc
    3cc(ccc3)C(O)=O)=O; OC(=O)c1cccc(NC(=O)C
    2=C(Oc3ccccc3)C=C(NC2=O)C(F)(F)F)c1; c1c
    cc(cc1)OC2=C(C(=O)NC(=C2)C(F)(F)F)C(=O)N
    c3cccc(c3)C(=O)O    		 3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
    25409
    J8W    		 0 C6 H9 N O6 InChI=1S/C6H9NO6/c7-3(6(1
    1)12)2-13-5(10)1-4(8)9/h3
    H,1-2,7H2,(H,8,9)(H,11,12
    )/t3-/m0/s1;
    IAJQGHDQMBZRHZ-VKHMYHEASA-N    		 N[CH](COC(=O)CC(O)=O)C(O)=O; C(C(C(=O)O)
    N)OC(=O)CC(=O)O; C([C@@H](C(=O)O)N)OC(=O
    )CC(=O)O; N[C@@H](COC(=O)CC(O)=O)C(O)=O    		 (2~{S})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid
    25410
    J8X    		 0 C19 H17 N3 O2 InChI=1S/C19H17N3O2/c1-22
    (10-11-23)16-8-6-14(7-9-1
    6)12-15(13-20)19-21-17-4-
    2-3-5-18(17)24-19/h2-9,12
    ,23H,10-11H2,1H3/b15-12+;
    PARAUTMXYRINAC-NTCAYCPXSA-N    		 CN(CCO)c1ccc(cc1)\C=C(C#N)\c2oc3ccccc3n2
    ; CN(CCO)c1ccc(cc1)C=C(C#N)c2oc3ccccc3n2
    ; CN(CCO)c1ccc(cc1)C=C(C#N)c2nc3ccccc3o2
    ; CN(CCO)c1ccc(cc1)/C=C(\C#N)/c2nc3ccccc
    3o2    		 (~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile
    25411
    J8Y    		 1 C14 H9 F3 N6 O2 InChI=1S/C14H9F3N6O2/c15-
    14(16,17)10-5-4-9(13(25)1
    9-10)12(24)18-8-3-1-2-7(6
    -8)11-20-22-23-21-11/h1-6
    H,(H,18,24)(H,19,25)(H,20
    ,21,22,23);
    IAVMZDPIQIVLOG-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2=CC=C(NC2=O)C(F)(F)F)
    c3[nH]nnn3; FC(F)(F)C1=CC=C(C(=O)Nc2cccc
    (c2)c3[nH]nnn3)C(=O)N1; c1ccc(cc1c2nnnn2
    )NC(C=3C(=O)NC(=CC=3)C(F)(F)F)=O    		 2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
    25412
    J8Z    		 2 C19 H18 N O5 P S InChI=1S/C19H20NO5PS/c1-1
    3-5-4-6-14(9-13)10-16(12-
    25-26(22,23)24)20-19(21)1
    8-11-15-7-2-3-8-17(15)27-
    18/h2-9,11,16H,10,12H2,1H
    3,(H,20,21)(H2,22,23,24)/
    p-2/t16-/m1/s1;
    VJUQXEZAYUVHJF-MRXNPFEDSA-L    		 Cc1cccc(C[C@H](CO[P]([O-])([O-])=O)NC(=O
    )c2sc3ccccc3c2)c1; [O-]P([O-])(=O)OCC(NC
    (=O)c2sc1ccccc1c2)Cc3cccc(c3)C; Cc1cccc(
    c1)CC(COP(=O)([O-])[O-])NC(=O)c2cc3ccccc
    3s2; Cc1cccc(c1)C[C@H](COP(=O)([O-])[O-]
    )NC(=O)c2cc3ccccc3s2; Cc1cccc(C[CH](CO[P
    ]([O-])([O-])=O)NC(=O)c2sc3ccccc3c2)c1    		 (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl phosphate
    25413
    J90
    CHEMBL1233732
    ZINC000058649836    		 2 C11 H11 N5 O5 S InChI=1S/C11H11N5O5S/c12-
    22(20,21)8-3-1-7(2-4-8)5-
    13-10-9(16(18)19)11(17)15
    -6-14-10/h1-4,6H,5H2,(H2,
    12,20,21)(H2,13,14,15,17);
    OFSBPMITNGFAFH-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(CNC2=C(C(=O)NC=N2)[N+]
    ([O-])=O)cc1; O=[N+]([O-])C1=C(N=CNC1=O)
    NCc2ccc(cc2)S(=O)(=O)N; c1cc(ccc1CNC2=C(
    C(=O)NC=N2)[N+](=O)[O-])S(=O)(=O)N    		 4-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]methyl}benzenesulfonamide;
    4-{[(5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]methyl}benzenesulfonamide
    25414
    J91    		 1 C20 H12 F4 N2 O5 InChI=1S/C20H12F4N2O5/c21
    -12-5-1-2-7-14(12)31-16-1
    0(19(29)30)4-3-6-13(16)25
    -17(27)11-8-9-15(20(22,23
    )24)26-18(11)28/h1-9H,(H,
    25,27)(H,26,28)(H,29,30);
    KMUJGCDCPZZCCV-UHFFFAOYSA-N    		 C(c2c(Oc1c(cccc1)F)c(ccc2)NC(=O)C3=CC=C(
    C(F)(F)F)NC3=O)(=O)O; c1ccc(c(c1)Oc2c(cc
    cc2NC(=O)C3=CC=C(NC3=O)C(F)(F)F)C(=O)O)F
    ; OC(=O)c1cccc(NC(=O)C2=CC=C(NC2=O)C(F)(
    F)F)c1Oc3ccccc3F    		 2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
    25415
    J92
    CHEMBL4588838    		 8 C18 H25 Cl N2 O5 S2 InChI=1S/C18H25ClN2O5S2/c
    1-26-17(22)8-5-9-21-18(23
    )13-10-16(28(20,24)25)14(
    19)11-15(13)27-12-6-3-2-4
    -7-12/h10-12H,2-9H2,1H3,(
    H,21,23)(H2,20,24,25);
    AUBRGAXHAIBSRT-UHFFFAOYSA-N    		 COC(=O)CCCNC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S
    (=O)(=O)N; COC(=O)CCCNC(=O)c1cc(c(Cl)cc1
    SC2CCCCC2)[S](N)(=O)=O    		 methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate
    25416
    J93    		 0 C19 H15 N3 O S2 InChI=1S/C19H15N3OS2/c1-2
    2(6-7-23)19-10-18-17(25-1
    9)9-16(24-18)8-15(12-21)1
    4-4-2-13(11-20)3-5-14/h2-
    5,8-10,23H,6-7H2,1H3/b15-
    8+;
    RIGJCKIIBUZTCX-OVCLIPMQSA-N    		 CN(CCO)c1sc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3
    )C#N; CN(CCO)c1cc2c(s1)cc(s2)/C=C(\C#N)/
    c3ccc(cc3)C#N; CN(CCO)c1cc2c(s1)cc(s2)C=
    C(C#N)c3ccc(cc3)C#N; CN(CCO)c1sc2cc(sc2c
    1)C=C(C#N)c3ccc(cc3)C#N    		 4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile
    25417
    J94
    CHEMBL515679
    ZINC000000629244    		 16 C21 H20 N O6 InChI=1S/C21H20NO6/c1-22(
    2)6-5-11-7-15-16(26-9-25-
    15)8-13(11)18(22)19-12-3-
    4-14-20(27-10-24-14)17(12
    )21(23)28-19/h3-4,7-8,18-
    19H,5-6,9-10H2,1-2H3/q+1/
    t18-,19+/m0/s1;
    WDIQXKYUSINZME-RBUKOAKNSA-N    		 O=C2OC(c3ccc1OCOc1c23)C5c4cc6OCOc6cc4CC[
    N+]5(C)C; C[N+]1(CCc2cc3c(cc2[C@H]1[C@H]
    4c5ccc6c(c5C(=O)O4)OCO6)OCO3)C; C[N+]1(C
    )CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6O
    COc6ccc45; C[N+]1(CCc2cc3c(cc2C1C4c5ccc6
    c(c5C(=O)O4)OCO6)OCO3)C; C[N+]1(C)CCc2cc
    3OCOc3cc2[CH]1[CH]4OC(=O)c5c6OCOc6ccc45    		 (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
    25418
    J95
    CHEMBL4174214    		 4 C17 H26 Cl N3 O3 S InChI=1S/C17H26ClN3O3S/c1
    -2-3-9-20-17(22)13-10-16(
    25(19,23)24)14(18)11-15(1
    3)21-12-7-5-4-6-8-12/h10-
    12,21H,2-9H2,1H3,(H,20,22
    )(H2,19,23,24);
    WVNMCWQJUJCKNS-UHFFFAOYSA-N    		 CCCCNC(=O)c1cc(c(cc1NC2CCCCC2)Cl)S(=O)(=
    O)N; CCCCNC(=O)c1cc(c(Cl)cc1NC2CCCCC2)[S
    ](N)(=O)=O    		 ~{N}-butyl-4-chloranyl-2-(cyclohexylamino)-5-sulfamoyl-benzamide
    25419
    J96    		 1 C59 H99 N7 O24 S InChI=1S/C59H99N7O24S/c67
    -51(11-4-3-10-50-55-48(44
    -91-50)65-59(77)66-55)61-
    16-19-79-22-24-81-26-28-8
    3-30-32-85-34-36-87-38-40
    -89-42-41-88-39-37-86-35-
    33-84-31-29-82-27-25-80-2
    3-21-78-18-14-52(68)62-17
    -20-90-49-9-2-1-7-45(49)4
    3-53(69)60-15-6-5-8-46(56
    (72)73)63-58(76)64-47(57(
    74)75)12-13-54(70)71/h1-2
    ,7,9,46-48,50,55H,3-6,8,1
    0-44H2,(H,60,69)(H,61,67)
    (H,62,68)(H,70,71)(H,72,7
    3)(H,74,75)(H2,63,64,76)(
    H2,65,66,77)/t46-,47-,48-
    ,50-,55-/m0/s1;
    GKXYXVKHEPOANF-KCKUEOPDSA-N    		 c1ccc(c(c1)CC(=O)NCCCC[C@@H](C(=O)O)NC(=
    O)N[C@@H](CCC(=O)O)C(=O)O)OCCNC(=O)CCOCC
    OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C
    CCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3; c1cc
    c(c(c1)CC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(
    =O)O)C(=O)O)OCCNC(=O)CCOCCOCCOCCOCCOCCOC
    COCCOCCOCCOCCOCCOCCNC(=O)CCCCC2C3C(CS2)N
    C(=O)N3; OC(=O)CC[C@H](NC(=O)N[C@@H](CCC
    CNC(=O)Cc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2
    SC[C@@H]3NC(=O)N[C@H]23)C(O)=O)C(O)=O; O
    =C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)Cc3cccc
    c3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    OCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(
    =O)O; OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O
    )Cc1ccccc1OCCNC(=O)CCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCNC(=O)CCCC[CH]2SC[CH]3N
    C(=O)N[CH]23)C(O)=O)C(O)=O
    25420
    J97    		 1 C20 H11 Cl2 F3 N2 O4 S InChI=1S/C20H11Cl2F3N2O4S
    /c21-11-5-2-6-12(22)16(11
    )32-13-8-14(20(23,24)25)2
    7-18(29)15(13)17(28)26-10
    -4-1-3-9(7-10)19(30)31/h1
    -8H,(H,26,28)(H,27,29)(H,
    30,31);
    HFBGFWJURBVNFD-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2=C(C=C(NC2=O)C(F)(F)F
    )Sc3c(cccc3Cl)Cl)C(=O)O; c3(SC1=C(C(=O)N
    C(=C1)C(F)(F)F)C(Nc2cccc(c2)C(=O)O)=O)c(
    Cl)cccc3Cl; OC(=O)c1cccc(NC(=O)C2=C(Sc3c
    (Cl)cccc3Cl)C=C(NC2=O)C(F)(F)F)c1    		 3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid
    25421
    J98    		 1 C29 H33 F3 N8 O2 S2 InChI=1S/C29H33F3N8O2S2/c
    1-4-9-40(28-35-23(17-43-2
    8)27-36-25(33)16-26(34)37
    -27)24-14-19(6-5-18(24)2)
    21-8-7-20(15-22(21)29(30,
    31)32)44(41,42)39-12-10-3
    8(3)11-13-39/h5-8,14-17H,
    4,9-13H2,1-3H3,(H4,33,34,
    36,37);
    MBWMCTDCERPQCK-UHFFFAOYSA-N    		 CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)
    c4ccc(cc4C(F)(F)F)[S](=O)(=O)N5CCN(C)CC5
    ; CCCN(c1cc(ccc1C)c2ccc(cc2C(F)(F)F)S(=O
    )(=O)N3CCN(CC3)C)c4nc(cs4)c5nc(cc(n5)N)N    		 2-[2-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
    25422
    J99
    CHEMBL3286829
    ZINC000098209037    		 1 C23 H24 F N5 O2 InChI=1S/C23H24FN5O2/c1-1
    2-17-9-15(24)6-7-16(17)23
    (30)28(2)11-18-20(21(13-4
    -5-13)27-29(18)3)14-8-19(
    31-12)22(25)26-10-14/h6-1
    0,12-13H,4-5,11H2,1-3H3,(
    H2,25,26)/t12-/m1/s1;
    SBEYSILWLYDNSN-GFCCVEGCSA-N    		 CC1c2cc(ccc2C(=O)N(Cc3c(c(nn3C)C4CC4)-c5
    cc(c(nc5)N)O1)C)F; C[C@@H]1c2cc(ccc2C(=O
    )N(Cc3c(c(nn3C)C4CC4)-c5cc(c(nc5)N)O1)C)
    F; Fc3ccc2C(=O)N(Cc1n(nc(c1c4cc(OC(c2c3)
    C)c(nc4)N)C5CC5)C)C; C[C@H]1Oc2cc(cnc2N)
    c3c(CN(C)C(=O)c4ccc(F)cc14)n(C)nc3C5CC5;
    C[CH]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F
    )cc14)n(C)nc3C5CC5    		 (10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
    25423
    J9A    		 0 C8 H15 N3 O5 InChI=1S/C8H15N3O5/c9-4(1
    -2-6(12)13)7(14)11-3-5(10
    )8(15)16/h4-5H,1-3,9-10H2
    ,(H,11,14)(H,12,13)(H,15,
    16)/t4-,5-/m0/s1;
    RPRHUASTZXFZKO-WHFBIAKZSA-N    		 N[C@@H](CCC(O)=O)C(=O)NC[C@H](N)C(O)=O;
    N[CH](CCC(O)=O)C(=O)NC[CH](N)C(O)=O; C(C
    C(=O)O)C(C(=O)NCC(C(=O)O)N)N; O=C(O)CCC(
    N)C(=O)NCC(C(=O)O)N; C(CC(=O)O)[C@@H](C(
    =O)NC[C@@H](C(=O)O)N)N    		 N-[(2S)-2-amino-2-carboxyethyl]-L-alpha-glutamine
    25424
    J9B    		 2 C13 H11 Cl2 N5 InChI=1S/C13H11Cl2N5/c1-1
    6-11-10-12(19-13(15)18-11
    )20(7-17-10)6-8-3-2-4-9(1
    4)5-8/h2-5,7H,6H2,1H3,(H,
    16,18,19);
    HBDBUHLHHMNOIL-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)Cl; CN
    c1nc(Cl)nc2n(Cc3cccc(Cl)c3)cnc12    		 2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-methyl-purin-6-amine
    25425
    J9C    		 4 C21 H19 N7 O InChI=1S/C21H19N7O/c1-14-
    8-9-18(25-16-11-22-13-23-
    12-16)20(24-14)21(29)26-1
    9-10-15(2)27-28(19)17-6-4
    -3-5-7-17/h3-13,25H,1-2H3
    ,(H,26,29);
    DDESJCGZXKIHDE-UHFFFAOYSA-N    		 Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc1cc(C)nn1c1
    ccccc1; Cc1ccc(Nc2cncnc2)c(n1)C(=O)Nc3cc
    (C)nn3c4ccccc4; Cc1ccc(c(n1)C(=O)Nc2cc(n
    n2c3ccccc3)C)Nc4cncnc4    		 6-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    25426
    J9D    		 1 C16 H15 N7 O InChI=1S/C16H15N7O/c17-8-
    11-1-3-12(4-2-11)20-16-21
    -14(18)7-15(22-16)23-9-13
    (5-6-24)19-10-23/h1-4,7,9
    -10,24H,5-6H2,(H3,18,20,2
    1,22);
    OVFXXQZOTWTSJA-UHFFFAOYSA-N    		 c3(nc(Nc1ccc(cc1)C#N)nc(n2cnc(CCO)c2)c3)
    N; c1cc(ccc1C#N)Nc2nc(cc(n2)n3cc(nc3)CCO
    )N; Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO
    )c3    		 4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
    25427
    J9E
    CHEMBL4564430    		 1 C20 H24 F2 N2 O InChI=1S/C20H24F2N2O/c21-
    13-10-16(22)15-12-18(24-1
    7(15)11-13)19(25)23-14-4-
    8-20(9-5-14)6-2-1-3-7-20/
    h10-12,14,24H,1-9H2,(H,23
    ,25);
    FQMYGGFYZZTJBK-UHFFFAOYSA-N    		 C(=O)(NC2CCC1(CCCCC1)CC2)c4cc3c(cc(cc3n4
    )F)F; c1c(cc(c2c1[nH]c(c2)C(=O)NC3CCC4(C
    CCCC4)CC3)F)F; Fc1cc(F)c2cc([nH]c2c1)C(=
    O)N[CH]3CC[C]4(CC[CH2]CC4)CC3    		 4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide
    25428
    J9F
    CHEMBL276228
    ZINC000084428709    		 1 C10 H9 N O3 S InChI=1S/C10H9NO3S/c12-8-
    4-2-1-3-6(8)9-11-7(5-15-9
    )10(13)14/h1-4,7,12H,5H2,
    (H,13,14)/t7-/m1/s1;
    CECDPVOEINSAQG-SSDOTTSWSA-N    		 c1ccc(c(c1)C2=NC(CS2)C(=O)O)O; OC(=O)[CH
    ]1CSC(=N1)c2ccccc2O; OC(=O)[C@H]1CSC(=N1
    )c2ccccc2O; c1ccc(c(c1)C2=N[C@H](CS2)C(=
    O)O)O    		 (4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
    25429
    J9G    		 1 C19 H14 F2 N4 O InChI=1S/C19H14F2N4O/c20-
    13-6-7-16(15(21)8-13)23-1
    4-9-17-18(22-10-14)25(19(
    26)24-17)11-12-4-2-1-3-5-
    12/h1-10,23H,11H2,(H,24,2
    6);
    SCEQLDKCKSDIGD-UHFFFAOYSA-N    		 c1ccc(cc1)CN2c3c(cc(cn3)Nc4ccc(cc4F)F)NC
    2=O; c4c(Nc1cnc2c(c1)NC(N2Cc3ccccc3)=O)c
    (cc(c4)F)F; Fc1ccc(Nc2cnc3N(Cc4ccccc4)C(
    =O)Nc3c2)c(F)c1    		 3-benzyl-6-[(2,4-difluorophenyl)amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
    25430
    J9H    		 2 C17 H18 N3 Pt InChI=1S/C14H13N2.C2H2.CH
    3.H2N.Pt/c1-9-3-5-11-7-8-
    12-6-4-10(2)16-14(12)13(1
    1)15-9;1-2;;;/h3-5,7-8H,6
    H2,1-2H3;1-2H;1H3;1H2;/q-
    1;;;-1;+3;
    LXADSRPTCIXTGZ-UHFFFAOYSA-N    		 Cc1ccc2ccc3c4c2[n+]1[Pt]5(N4C(=CC3)C)([C
    ]=[C]5)(C)N; CC1=CCc2ccc3ccc(C)[n+]4c3c2
    N1[Pt]4(C)N.C=C    		 pentacoordinate Pt(II) compound
    25431
    J9I    		 1 C26 H29 N7 S InChI=1S/C26H29N7S/c1-18-
    3-6-21(20-7-4-19(5-8-20)1
    6-33-13-11-32(2)12-14-33)
    15-22(18)29-26-30-23(17-3
    4-26)25-28-10-9-24(27)31-
    25/h3-10,15,17H,11-14,16H
    2,1-2H3,(H,29,30)(H2,27,2
    8,31);
    NXMIBBNDQZPGDZ-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)c4ccc(cc
    4)CN5CCN(CC5)C; CN1CCN(CC1)Cc2ccc(cc2)c3
    ccc(C)c(Nc4scc(n4)c5nccc(N)n5)c3    		 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine
    25432
    J9K
    CHEMBL3814479
    ZINC000263620767    		 1 C23 H31 N3 O3 S InChI=1S/C23H31N3O3S/c1-2
    3(2,3)29-22(28)26-20(14-1
    8-8-5-4-6-9-18)17-30-13-1
    1-21(27)25-16-19-10-7-12-
    24-15-19/h4-10,12,15,20H,
    11,13-14,16-17H2,1-3H3,(H
    ,25,27)(H,26,28)/t20-/m0/
    s1;
    MVQZDJDMEHCEJW-FQEVSTJZSA-N    		 CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCCC(=O)NCc2
    cccnc2; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)
    CSCCC(=O)NCc2cccnc2; CC(C)(C)OC(=O)N[CH]
    (CSCCC(=O)NCc1cccnc1)Cc2ccccc2; O=C(OC(C
    )(C)C)NC(Cc1ccccc1)CSCCC(=O)NCc2cccnc2;
    CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1
    )Cc2ccccc2    		 tert-butyl [(2S)-1-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)-3-phenylpropan-2-yl]carbamate
    25433
    J9L
    CHEMBL5195115    		 1 C15 H17 N3 O2 InChI=1S/C15H17N3O2/c1-8-
    5-4-6-11-12(8)10(7-17-11)
    9(2)13-14(19)18-15(16-3)2
    0-13/h4-7,9,13,17H,1-3H3,
    (H,16,18,19)/t9-,13+/m1/s
    1;
    SAVVFPXZFDVWPD-RNCFNFMXSA-N    		 CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(
    C)c23; Cc1cccc2c1c(c[nH]2)[C@@H](C)[C@H]
    3C(=O)N=C(O3)NC; Cc1cccc2c1c(c[nH]2)C(C)
    C3C(=O)N=C(O3)NC; CNC1=NC(=O)[C@@H](O1)[
    C@H](C)c2c[nH]c3cccc(C)c23    		 (5S)-2-(methylamino)-5-[(1R)-1-(4-methyl-1H-indol-3-yl)ethyl]-1,3-oxazol-4-one
    25434
    J9N    		 2 C7 H7 N3 S InChI=1S/C7H7N3S/c8-7-4-5
    (9-10-7)6-2-1-3-11-6/h1-3
    H,4H2,(H2,8,10);
    NPCGWFCMHOFZHD-UHFFFAOYSA-N    		 c1cc(sc1)c2cc([nH]n2)N; Nc1[nH]nc(c1)c2s
    ccc2    		 3-thiophen-2-yl-1H-pyrazol-5-amine;
    5-amino-3-(2-thienyl)-pyrazole
    25435
    J9O
    ZINC000029043264    		 1 C30 H31 Cl N4 O4 InChI=1S/C30H31ClN4O4/c1-
    3-38-27-11-7-6-10-26(27)3
    5-29(32-25-9-5-4-8-24(25)
    30(35)37)21(2)33-16-18-34
    (19-17-33)28(36)20-39-23-
    14-12-22(31)13-15-23/h4-1
    5,21H,3,16-20H2,1-2H3/t21
    -/m0/s1;
    BKQFRNYHFIQEKN-NRFANRHFSA-N    		 CCOc1ccccc1N2C(=O)c3ccccc3N=C2C(C)N4CCN(
    CC4)C(=O)COc5ccc(cc5)Cl; CCOc1ccccc1N2C(
    =O)c3ccccc3N=C2[C@H](C)N4CCN(CC4)C(=O)CO
    c5ccc(cc5)Cl; CCOc1ccccc1N2C(=O)c3ccccc3
    N=C2[CH](C)N4CCN(CC4)C(=O)COc5ccc(Cl)cc5
    ; CCOc1ccccc1N2C(=O)c3ccccc3N=C2[C@H](C)
    N4CCN(CC4)C(=O)COc5ccc(Cl)cc5    		 2-[(1S)-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
    25436
    J9P
    ZINC000005514857    		 1 C21 H36 O5 InChI=1S/C21H36O5/c1-3-4-
    13-21(2,26)14-9-11-17-16(
    18(22)15-19(17)23)10-7-5-
    6-8-12-20(24)25/h9,11,16-
    17,19,23,26H,3-8,10,12-15
    H2,1-2H3,(H,24,25)/b11-9+
    /t16-,17-,19-,21+/m1/s1;
    CNWGPXZGIIOYDL-AGRNYGATSA-N    		 CCCC[C@@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C
    @@H]1CCCCCCC(=O)O)O)O; CCCC[C@](C)(O)C\C
    =C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)
    =O; CCCCC(C\C=C\C1C(C(CC1O)=O)CCCCCCC(O)
    =O)(C)O; CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCC
    C(=O)O)O)O; CCCC[C](C)(O)CC=C[CH]1[CH](O
    )CC(=O)[CH]1CCCCCCC(O)=O    		 (11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
    25437
    J9Q
    ZINC000004271694    		 2 C9 H8 N2 O InChI=1S/C9H8N2O/c10-8-4-
    2-1-3-7(8)9-5-11-6-12-9/h
    1-6H,10H2;
    UZPQWOKKMYUKNI-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cnco2)N; Nc1ccccc1c2ocnc2 2-(1,3-oxazol-5-yl)aniline
    25438
    J9R
    CHEMBL3894759    		 2 C20 H20 F3 N5 O2 InChI=1S/C20H20F3N5O2/c1-
    27-10-13(8-25-27)15-7-17(
    19(24)29)26-16-6-12(2-3-1
    4(15)16)9-28-4-5-30-18(11
    -28)20(21,22)23/h2-3,6-8,
    10,18H,4-5,9,11H2,1H3,(H2
    ,24,29)/t18-/m0/s1;
    PUIAIYDBFPDZPF-SFHVURJKSA-N    		 Cn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCOC(C4)C(
    F)(F)F)C(=O)N; Cn1cc(cn1)c2cc(nc3cc(CN4C
    CO[CH](C4)C(F)(F)F)ccc23)C(N)=O; Cn1cc(c
    n1)c2cc(nc3c2ccc(c3)CN4CCO[C@@H](C4)C(F)
    (F)F)C(=O)N; Cn1cc(cn1)c2cc(nc3cc(CN4CCO
    [C@@H](C4)C(F)(F)F)ccc23)C(N)=O    		 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
    25439
    J9S    		 1 C25 H23 N3 O7 S2 InChI=1S/C25H23N3O7S2/c1-
    35-21-7-3-2-6-19(21)24(25
    (32)28(15-23(30)31)14-17-
    5-4-12-36-17)27-37(33,34)
    18-9-10-20-16(13-18)8-11-
    22(29)26-20/h2-13,24,27H,
    14-15H2,1H3,(H,26,29)(H,3
    0,31)/t24-/m0/s1;
    OIUMFGYEVQJCBR-DEOSSOPVSA-N    		 COc1ccccc1[C@H](N[S](=O)(=O)c2ccc3NC(=O)
    C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4; COc1ccc
    cc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)
    C(=O)N(CC(O)=O)Cc4sccc4; COc1ccccc1C(C(=
    O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c
    3)C=CC(=O)N4; N(C(c1c(cccc1)OC)C(N(Cc2cc
    cs2)CC(=O)O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(
    =O)=O; COc1ccccc1[C@@H](C(=O)N(Cc2cccs2)
    CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4    		 N-[(2S)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine
    25440
    J9T
    ZINC000019015190    		 2 C7 H8 N2 O2 InChI=1S/C7H8N2O2/c1-11-7
    (10)5-2-3-9-6(8)4-5/h2-4H
    ,1H3,(H2,8,9);
    SVWWNEYBEFASMP-UHFFFAOYSA-N    		 COC(=O)c1ccnc(N)c1; COC(=O)c1ccnc(c1)N methyl 2-azanylpyridine-4-carboxylate
    25441
    J9U    		 1 C21 H21 F2 N5 O InChI=1S/C21H21F2N5O/c1-1
    2-20-16(6-8-28(12)11-14-5
    -7-25-27(14)2)17(10-19(26
    -20)21(24)29)15-4-3-13(22
    )9-18(15)23/h3-5,7,9-10,1
    2H,6,8,11H2,1-2H3,(H2,24,
    29)/t12-/m1/s1;
    JPQHCBORHNWOOF-GFCCVEGCSA-N    		 C[C@H]1N(CCc2c1nc(cc2c3ccc(F)cc3F)C(N)=O
    )Cc4ccnn4C; CC1c2c(c(cc(n2)C(=O)N)c3ccc(
    cc3F)F)CCN1Cc4ccnn4C; C[C@@H]1c2c(c(cc(n
    2)C(=O)N)c3ccc(cc3F)F)CCN1Cc4ccnn4C; C[C
    H]1N(CCc2c1nc(cc2c3ccc(F)cc3F)C(N)=O)Cc4
    ccnn4C    		 (8~{R})-4-[2,4-bis(fluoranyl)phenyl]-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5~{H}-1,7-naphthyridine-2-carboxamide
    25442
    J9V    		 1 C25 H23 N3 O7 S2 InChI=1S/C25H23N3O7S2/c1-
    35-21-7-3-2-6-19(21)24(25
    (32)28(15-23(30)31)14-17-
    5-4-12-36-17)27-37(33,34)
    18-9-10-20-16(13-18)8-11-
    22(29)26-20/h2-13,24,27H,
    14-15H2,1H3,(H,26,29)(H,3
    0,31)/t24-/m1/s1;
    OIUMFGYEVQJCBR-XMMPIXPASA-N    		 COc1ccccc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C
    =Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4; COc1cccc
    c1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3
    ccc4c(c3)C=CC(=O)N4; COc1ccccc1[C@@H](N[
    S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(
    O)=O)Cc4sccc4; COc1ccccc1[C@H](C(=O)N(Cc
    2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC
    (=O)N4; N(C(c1c(cccc1)OC)C(N(Cc2cccs2)CC
    (O)=O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(=O)=O    		 N-[(2R)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine
    25443
    J9W
    CHEMBL1720051
    ZINC000000001098    		 2 C8 H5 N O3 InChI=1S/C8H5NO3/c10-7-5-
    3-1-2-4-6(5)12-8(11)9-7/h
    1-4H,(H,9,10,11);
    OAYRYNVEFFWSHK-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC(=O)O2; O=C1NC(=O)c2cc
    ccc2O1    		 1,3-benzoxazine-2,4-dione
    25444
    J9X
    ZINC000020204737    		 2 C4 H7 N O3 InChI=1S/C4H7NO3/c1-2-5-3
    (6)4(7)8/h2H2,1H3,(H,5,6)
    (H,7,8);
    DXRIITVFSTUKPW-UHFFFAOYSA-N    		 CCNC(=O)C(=O)O; CCNC(=O)C(O)=O 2-(ethylamino)-2-oxidanylidene-ethanoic acid
    25445
    J9Y    		 2 C7 H16 N4 O3 InChI=1S/C7H16N4O3/c1-10-
    7(9)11(14)4-2-3-5(8)6(12)
    13/h5,14H,2-4,8H2,1H3,(H3
    ,9,10,12,13)/t5-/m0/s1;
    AZWNHVHYFWVYQE-YFKPBYRVSA-N    		 CN\C(N)=[N+](O)/CCC[C@H](N)C([O-])=O; CN
    C(N)=[N+](O)CCC[CH](N)C([O-])=O; NC(CCC/
    [N+](O)=C(/N)NC)C([O-])=O; CN/C(=[N+](\C
    CC[C@@H](C(=O)[O-])N)/O)/N; CNC(=[N+](CC
    CC(C(=O)[O-])N)O)N    		 (2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate
    25446
    J9Z    		 2 C18 H16 N O5 P S InChI=1S/C18H18NO5PS/c20-
    18(17-11-14-8-4-5-9-16(14
    )26-17)19-15(12-24-25(21,
    22)23)10-13-6-2-1-3-7-13/
    h1-9,11,15H,10,12H2,(H,19
    ,20)(H2,21,22,23)/p-2/t15
    -/m1/s1;
    SXNKHSLGMRZBAC-OAHLLOKOSA-L    		 [O-][P]([O-])(=O)OC[CH](Cc1ccccc1)NC(=O)
    c2sc3ccccc3c2; [O-][P]([O-])(=O)OC[C@@H]
    (Cc1ccccc1)NC(=O)c2sc3ccccc3c2; c1ccc(cc
    1)CC(COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3
    s2; [O-]P([O-])(=O)OCC(NC(=O)c2sc1ccccc1
    c2)Cc3ccccc3; c1ccc(cc1)C[C@H](COP(=O)([
    O-])[O-])NC(=O)c2cc3ccccc3s2    		 (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate
    25447
    JA0    		 2 C13 H11 Cl F N5 InChI=1S/C13H11ClFN5/c1-1
    6-11-10-12(19-13(15)18-11
    )20(7-17-10)6-8-3-2-4-9(1
    4)5-8/h2-5,7H,6H2,1H3,(H,
    16,18,19);
    QRWOWCTYTJNZEE-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)F)n(cn2)Cc3cccc(c3)Cl; CNc
    1nc(F)nc2n(Cc3cccc(Cl)c3)cnc12    		 9-[(3-chlorophenyl)methyl]-2-fluoranyl-~{N}-methyl-purin-6-amine
    25448
    JA1
    CHEMBL264417
    ZINC000029050109    		 9 C18 H21 N O4 InChI=1S/C18H21NO4/c1-2-3
    -4-5-6-14-7-12-18(17(20)1
    3-14)23-16-10-8-15(9-11-1
    6)19(21)22/h7-13,20H,2-6H
    2,1H3;
    NNNQXCYHIVPZRH-UHFFFAOYSA-N    		 CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)[N+](=O)[O
    -]; [O-][N+](=O)c2ccc(Oc1ccc(cc1O)CCCCCC
    )cc2; CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=
    O)c(O)c1    		 5-HEXYL-2-(4-NITROPHENOXY)PHENOL
    25449
    JA2
    CHEMBL468994
    ZINC000002568410    		 2 C12 H17 N3 InChI=1S/C12H17N3/c13-9-5
    -1-2-8-12-14-10-6-3-4-7-1
    1(10)15-12/h3-4,6-7H,1-2,
    5,8-9,13H2,(H,14,15);
    XTJRXHPNZGDOGE-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)CCCCCN; n2c1ccccc1nc
    2CCCCCN; NCCCCCc1[nH]c2ccccc2n1    		 5-(1H-benzimidazol-2-yl)pentan-1-amine
    25450
    JA3
    CHEMBL2178291
    ZINC000043200327    		 8 C13 H11 F2 N O2 InChI=1S/C13H11F2NO2/c1-2
    -8-6-10(17)12(7-9(8)14)18
    -11-4-3-5-16-13(11)15/h3-
    7,17H,2H2,1H3;
    BJEMGBNLIALWCL-UHFFFAOYSA-N    		 Fc2ncccc2Oc1cc(F)c(cc1O)CC; CCc1cc(O)c(O
    c2cccnc2F)cc1F; CCc1cc(c(cc1F)Oc2cccnc2F
    )O    		 5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol
    25451
    JA4    		 1 C25 H22 Cl N3 O7 S2 InChI=1S/C25H22ClN3O7S2/c
    1-36-20-7-3-2-6-17(20)24(
    25(33)29(14-23(31)32)13-1
    6-5-4-10-37-16)28-38(34,3
    5)21-11-15-8-9-22(30)27-1
    9(15)12-18(21)26/h2-12,24
    ,28H,13-14H2,1H3,(H,27,30
    )(H,31,32)/t24-/m1/s1;
    AZINZNCYZJSBMU-XMMPIXPASA-N    		 C2=Cc1cc(c(Cl)cc1NC2=O)S(NC(c3ccccc3OC)C
    (=O)N(CC(=O)O)Cc4cccs4)(=O)=O; COc1ccccc
    1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3c
    c4c(cc3Cl)NC(=O)C=C4; COc1ccccc1[C@@H](N
    [S](=O)(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N(
    CC(O)=O)Cc4sccc4; COc1ccccc1[CH](N[S](=O
    )(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N(CC(O)=
    O)Cc4sccc4; COc1ccccc1[C@H](C(=O)N(Cc2cc
    cs2)CC(=O)O)NS(=O)(=O)c3cc4c(cc3Cl)NC(=O
    )C=C4    		 N-[(2R)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)acetyl]-N-[(thiophen-2-yl)methyl]glycine
    25452
    JA5    		 1 C9 H9 N O3 S InChI=1S/C9H9NO3S/c1-13-9
    (12)7-3-5-2-6(4-11)14-8(5
    )10-7/h2-3,10-11H,4H2,1H3;
    FJDCCIDVLHNLOW-UHFFFAOYSA-N    		 COC(=O)c1[nH]c2sc(CO)cc2c1; COC(=O)c1cc2
    cc(sc2[nH]1)CO    		 methyl 2-(hydroxymethyl)-6~{H}-thieno[2,3-b]pyrrole-5-carboxylate
    25453
    JA6    		 1 C18 H23 F N2 O2 InChI=1S/C18H23FN2O2/c1-1
    2(22)21(16-10-11-16)17(13
    -6-8-14(19)9-7-13)18(23)2
    0-15-4-2-3-5-15/h6-9,15-1
    7H,2-5,10-11H2,1H3,(H,20,
    23)/t17-/m1/s1;
    WMTNJDDVDAMKPW-QGZVFWFLSA-N    		 CC(=O)N(C1CC1)[C@H](c2ccc(cc2)F)C(=O)NC3
    CCCC3; CC(=O)N(C1CC1)[CH](C(=O)NC2CCCC2)
    c3ccc(F)cc3; CC(=O)N(C1CC1)[C@@H](C(=O)N
    C2CCCC2)c3ccc(F)cc3; CC(=O)N(C1CC1)C(c2c
    cc(cc2)F)C(=O)NC3CCCC3    		 (2R)-N-cyclopentyl-2-[cyclopropyl(ethanoyl)amino]-2-(4-fluorophenyl)ethanamide
    25454
    JA7    		 1 C29 H29 N3 O9 S2 InChI=1S/C29H29N3O9S2/c33
    -25-13-10-19-16-21(11-12-
    23(19)30-25)43(39,40)31-2
    8(29(38)32(18-27(36)37)17
    -20-6-5-15-42-20)22-7-1-2
    -8-24(22)41-14-4-3-9-26(3
    4)35/h1-2,5-8,10-13,15-16
    ,28,31H,3-4,9,14,17-18H2,
    (H,30,33)(H,34,35)(H,36,3
    7)/t28-/m1/s1;
    VMCJXXUCJJAXMA-MUUNZHRXSA-N    		 OC(=O)CCCCOc1ccccc1[CH](N[S](=O)(=O)c2cc
    c3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4;
    OC(=O)CCCCOc1ccccc1[C@@H](N[S](=O)(=O)c
    2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4scc
    c4; c1ccc(c(c1)C(C(=O)N(Cc2cccs2)CC(=O)O
    )NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCCC(
    =O)O; c1ccc(c(c1)[C@H](C(=O)N(Cc2cccs2)C
    C(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)O
    CCCCC(=O)O; c3(S(NC(c1c(cccc1)OCCCCC(O)=
    O)C(N(Cc2cccs2)CC(O)=O)=O)(=O)=O)ccc4NC(
    =O)C=Cc4c3    		 5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid
    25455
    JA8
    ZINC000012959084    		 1 C7 H5 Br N2 S InChI=1S/C7H5BrN2S/c8-4-1
    -2-6-5(3-4)10-7(9)11-6/h1
    -3H,(H2,9,10);
    ZPUJTWBWSOOMRP-UHFFFAOYSA-N    		 c1cc2c(cc1Br)nc(s2)N; Nc1sc2ccc(Br)cc2n1 5-bromanyl-1,3-benzothiazol-2-amine
    25456
    JA9
    CHEMBL1086440
    DB12245
    ZINC000001444556    		 2 C14 H9 Cl3 N2 O S InChI=1S/C14H9Cl3N2OS/c1-
    21-14-18-9-5-8(16)12(6-10
    (9)19-14)20-11-4-2-3-7(15
    )13(11)17/h2-6H,1H3,(H,18
    ,19);
    NQPDXQQQCQDHHW-UHFFFAOYSA-N    		 CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1;
    CSc1[nH]c2cc(c(cc2n1)Cl)Oc3cccc(c3Cl)Cl    		 6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1H-benzimidazole;
    Triclabendazole
    25457
    JAA
    CHEMBL449572
    ZINC000004492883    		 27 C12 H18 O3 InChI=1S/C12H18O3/c1-2-3-
    4-5-10-9(8-12(14)15)6-7-1
    1(10)13/h3-4,9-10H,2,5-8H
    2,1H3,(H,14,15)/b4-3-/t9-
    ,10-/m1/s1;
    ZNJFBWYDHIGLCU-HWKXXFMVSA-N    		 CCC=CC[CH]1[CH](CCC1=O)CC(O)=O; CC/C=C\C
    [C@@H]1[C@H](CCC1=O)CC(=O)O; CC\C=C/C[C@
    @H]1[C@H](CCC1=O)CC(O)=O; CCC=CCC1C(CCC1
    =O)CC(=O)O; O=C1C(C(CC(=O)O)CC1)C\C=C/CC    		 {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
    25458
    JAB
    ZINC000002565045    		 2 C4 H4 N2 O S InChI=1S/C4H4N2OS/c5-4(8)
    3-1-2-6-7-3/h1-2H,(H2,5,8
    );
    CEDRGDFENMZKCQ-UHFFFAOYSA-N    		 c1cnoc1C(=S)N; NC(=S)c1oncc1 1,2-oxazole-5-carbothioamide
    25459
    JAC
    CHEMBL1649681
    ZINC000066113012    		 3 C18 H18 F3 N3 O2 InChI=1S/C18H18F3N3O2/c19
    -18(20,21)17-14-11-26-9-7
    -15(14)24(22-17)13-5-3-12
    (4-6-13)10-23-8-1-2-16(23
    )25/h3-6H,1-2,7-11H2;
    URIDIEFPWLZYEF-UHFFFAOYSA-N    		 O=C1N(CCC1)Cc4ccc(n2nc(c3c2CCOC3)C(F)(F)
    F)cc4; c1cc(ccc1CN2CCCC2=O)n3c4c(c(n3)C(
    F)(F)F)COCC4; FC(F)(F)c1nn(c2CCOCc12)c3c
    cc(CN4CCCC4=O)cc3    		 1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRAZOL-1(4H)-YL]PHENYL}METHYL)-2-PYRROLIDINONE
    25460
    JAD
    CHEMBL3326454
    ZINC000146592897    		 1 C15 H16 Cl N3 O2 InChI=1S/C15H16ClN3O2/c1-
    8-10(4-3-9(7-17)12(8)16)1
    3-15(21-2)14-11(20)5-6-19
    (14)18-13/h3-4,11,14-15,2
    0H,5-6H2,1-2H3/t11-,14-,1
    5+/m0/s1;
    RJZJEPYCJHLWQR-TUKIKUTGSA-N    		 Cc1c(ccc(c1Cl)C#N)C2=NN3CCC(C3C2OC)O; Cc
    1c(ccc(c1Cl)C#N)C2=NN3CC[C@@H]([C@H]3[C@
    @H]2OC)O; N#Cc3ccc(C2=NN1CCC(O)C1C2OC)c(
    c3Cl)C; CO[CH]1[CH]2[CH](O)CCN2N=C1c3ccc
    (C#N)c(Cl)c3C; CO[C@H]1[C@@H]2[C@@H](O)C
    CN2N=C1c3ccc(C#N)c(Cl)c3C    		 2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile
    25461
    JAE
    ZINC000000332484    		 2 C7 H6 N2 S InChI=1S/C7H6N2S/c8-5-1-2
    -6-7(3-5)10-4-9-6/h1-4H,8
    H2;
    FAYAYUOZWYJNBD-UHFFFAOYSA-N    		 c1cc2c(cc1N)scn2; Nc1ccc2ncsc2c1 1,3-benzothiazol-6-amine
    25462
    JAF
    CHEMBL2440218
    ZINC000000193558    		 1 C15 H17 N O4 S InChI=1S/C15H17NO4S/c1-10
    -8-12(17)9-11(2)15(10)16-
    21(18,19)14-6-4-13(20-3)5
    -7-14/h4-9,16-17H,1-3H3;
    UXSFANIQULVRMS-UHFFFAOYSA-N    		 Cc1cc(cc(c1NS(=O)(=O)c2ccc(cc2)OC)C)O; C
    Oc1ccc(cc1)[S](=O)(=O)Nc2c(C)cc(O)cc2C;
    O=S(=O)(Nc1c(cc(O)cc1C)C)c2ccc(OC)cc2    		 N-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfonamide
    25463
    JAG    		 1 C23 H20 F3 N O3 InChI=1S/C23H20F3NO3/c1-1
    4-21(22(28)19-4-2-3-5-20(
    19)27-14)15-6-8-16(9-7-15
    )29-17-10-12-18(13-11-17)
    30-23(24,25)26/h6-13,21H,
    2-5H2,1H3/t21-/m1/s1;
    VUKDUSVBXDIIJP-OAQYLSRUSA-N    		 CC1=NC2=C(CCCC2)C(=O)[CH]1c3ccc(Oc4ccc(O
    C(F)(F)F)cc4)cc3; CC1=NC2=C(CCCC2)C(=O)C
    1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F; CC1=NC2
    =C(CCCC2)C(=O)[C@H]1c3ccc(Oc4ccc(OC(F)(F
    )F)cc4)cc3    		 2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-5,6,7,8-tetrahydro-3~{H}-quinolin-4-one
    25464
    JAH
    ZINC000012370167    		 3 C12 H12 N2 InChI=1S/C12H12N2/c13-8-1
    0-6-7-12(14-9-10)11-4-2-1
    -3-5-11/h1-7,9H,8,13H2;
    YXWLMYSYKQXBQE-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cn2)CN; NCc1ccc(nc1)c2cc
    ccc2    		 (6-phenylpyridin-3-yl)methanamine
    25465
    JAI
    ZINC000033922584    		 1 C18 H29 N O4 InChI=1S/C18H29NO4/c1-4-6
    -7-8-14-13(9-10-15(14)20)
    11-16(21)19-17(18(22)23)1
    2(3)5-2/h6-7,12-14,17H,4-
    5,8-11H2,1-3H3,(H,19,21)(
    H,22,23)/b7-6-/t12-,13+,1
    4+,17-/m0/s1;
    IBZYPBGPOGJMBF-QRHMYKSGSA-N    		 O=C(NC(C(=O)O)C(C)CC)CC1CCC(=O)C1C\C=C/C
    C; CCC=CCC1C(CCC1=O)CC(=O)NC(C(C)CC)C(=O
    )O; CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)N[
    C@@H]([C@@H](C)CC)C(O)=O; CCC=CC[CH]1[CH
    ](CCC1=O)CC(=O)N[CH]([CH](C)CC)C(O)=O; C
    C/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H]
    ([C@@H](C)CC)C(=O)O    		 N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine
    25466
    JAJ    		 1 C28 H27 N3 O9 S2 InChI=1S/C28H27N3O9S2/c32
    -24-12-9-18-15-20(10-11-2
    2(18)29-24)42(38,39)30-27
    (21-6-1-2-7-23(21)40-13-3
    -8-25(33)34)28(37)31(17-2
    6(35)36)16-19-5-4-14-41-1
    9/h1-2,4-7,9-12,14-15,27,
    30H,3,8,13,16-17H2,(H,29,
    32)(H,33,34)(H,35,36)/t27
    -/m1/s1;
    XMWFXIHFGQHVEA-HHHXNRCGSA-N    		 OC(=O)CCCOc1ccccc1[C@@H](N[S](=O)(=O)c2c
    cc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
    ; c1ccc(c(c1)C(C(=O)N(Cc2cccs2)CC(=O)O)N
    S(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCC(=O)
    O; c1ccc(c(c1)[C@H](C(=O)N(Cc2cccs2)CC(=
    O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCC
    C(=O)O; N(C(c1c(cccc1)OCCCC(O)=O)C(N(Cc2
    cccs2)CC(O)=O)=O)S(c4cc3c(NC(=O)C=C3)cc4
    )(=O)=O; OC(=O)CCCOc1ccccc1[CH](N[S](=O)
    (=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)C
    c4sccc4    		 4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid
    25467
    JAK
    CHEMBL2159141
    ZINC000095577907    		 5 C14 H17 N5 InChI=1S/C14H17N5/c1-9-18
    -12-8-17-14-11(4-7-16-14)
    13(12)19(9)10-2-5-15-6-3-
    10/h4,7-8,10,15H,2-3,5-6H
    2,1H3,(H,16,17);
    XTQACRIFOIASKV-UHFFFAOYSA-N    		 Cc1nc2cnc3c(c2n1C4CCNCC4)cc[nH]3; Cc1nc2
    cnc3[nH]ccc3c2n1C4CCNCC4; n4c1nccc1c2c(n
    c(n2C3CCNCC3)C)c4    		 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
    25468
    JAL
    CHEMBL33845
    DB11396
    ZINC000000056435    		 2 C13 H10 Cl2 O2 InChI=1S/C13H10Cl2O2/c14-
    10-1-3-12(16)8(6-10)5-9-7
    -11(15)2-4-13(9)17/h1-4,6
    -7,16-17H,5H2;
    MDNWOSOZYLHTCG-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)Cc2cc(ccc2O)Cl)O; Oc1ccc(Cl
    )cc1Cc2cc(Cl)ccc2O    		 4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol;
    Dichlorophen
    25469
    JAN
    CHEMBL289228
    DB04960
    ZINC000024809155    		 4 C27 H22 Cl2 N4 O InChI=1S/C27H22Cl2N4O/c1-
    32-16-31-15-25(32)27(30,1
    8-6-9-20(28)10-7-18)19-8-
    11-24-23(13-19)22(14-26(3
    4)33(24)2)17-4-3-5-21(29)
    12-17/h3-16H,30H2,1-2H3/t
    27-/m1/s1;
    PLHJCIYEEKOWNM-HHHXNRCGSA-N    		 Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC
    (=O)N4C)c5cccc(c5)Cl)N; Clc1cccc(c1)C=3c
    2cc(ccc2N(C(=O)C=3)C)C(N)(c4cncn4C)c5ccc
    (Cl)cc5; Cn1cncc1[C](N)(c2ccc(Cl)cc2)c3c
    cc4N(C)C(=O)C=C(c5cccc(Cl)c5)c4c3; Cn1cn
    cc1[C@@](N)(c2ccc(Cl)cc2)c3ccc4N(C)C(=O)
    C=C(c5cccc(Cl)c5)c4c3; Cn1cncc1[C@@](c2c
    cc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5ccc
    c(c5)Cl)N    		 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE;
    R115777;
    TIPIFARNIB
    25470
    JAO    		 2 C18 H38 O InChI=1S/C18H38O/c1-3-4-5
    -6-7-8-9-10-11-12-13-14-1
    5-16-18(2)17-19/h18-19H,3
    -17H2,1-2H3/t18-/m0/s1;
    DMNPDGLMNXDSPT-SFHVURJKSA-N    		 CCCCCCCCCCCCCCC[C@H](C)CO; CCCCCCCCCCCCC
    CC[CH](C)CO; CCCCCCCCCCCCCCCC(C)CO; OCC(
    CCCCCCCCCCCCCCC)C    		 (2S)-2-methylheptadecan-1-ol
    25471
    JAP    		 4 C16 H21 F N8 InChI=1S/C16H21FN8/c1-10-
    8-18-11(2)15-19-13(21-25(
    10)15)4-5-14-20-16(22-23(
    14)3)24-7-6-12(17)9-24/h8
    ,12H,4-7,9H2,1-3H3;
    AAQDTTZBZQZYLT-UHFFFAOYSA-N    		 Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CC(F)CC
    1; Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[C
    H](F)C4; Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4
    CCC(C4)F)C; Cn1nc(nc1CCc2nn3c(C)cnc(C)c3
    n2)N4CC[C@@H](F)C4; Cc1cnc(c2n1nc(n2)CCc
    3nc(nn3C)N4CC[C@H](C4)F)C    		 (4S)-2-(2-{3-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
    25472
    JAQ    		 1 C27 H31 N7 S InChI=1S/C27H31N7S/c1-19-
    3-6-22(21-7-4-20(5-8-21)1
    0-12-34-15-13-33(2)14-16-
    34)17-23(19)30-27-31-24(1
    8-35-27)26-29-11-9-25(28)
    32-26/h3-9,11,17-18H,10,1
    2-16H2,1-2H3,(H,30,31)(H2
    ,28,29,32);
    YEHUGDAOBVLFAB-UHFFFAOYSA-N    		 CN1CCN(CC1)CCc2ccc(cc2)c3ccc(C)c(Nc4scc(
    n4)c5nccc(N)n5)c3; Cc1ccc(cc1Nc2nc(cs2)c
    3nccc(n3)N)c4ccc(cc4)CCN5CCN(CC5)C    		 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
    25473
    JAR
    CHEMBL572517
    ZINC000044713305    		 2 C20 H25 N5 O InChI=1S/C20H25N5O/c1-13(
    2)25-19-16(9-21-25)20(26)
    23-18(22-19)17-12-24(10-1
    4(17)3)11-15-7-5-4-6-8-15
    /h4-9,13-14,17H,10-12H2,1
    -3H3,(H,22,23,26)/t14-,17
    -/m1/s1;
    PUGMRQMXTZPAIZ-RHSMWYFYSA-N    		 CC(C)n1ncc2C(=O)NC(=Nc12)[C@@H]3CN(C[C@H
    ]3C)Cc4ccccc4; C[C@@H]1C[N@@](C[C@H]1C2=
    Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4; CC(C)n
    1ncc2C(=O)NC(=Nc12)[CH]3CN(C[CH]3C)Cc4cc
    ccc4; O=C1NC(=Nc2c1cnn2C(C)C)C4C(C)CN(Cc
    3ccccc3)C4; CC1CN(CC1C2=Nc3c(cnn3C(C)C)C
    (=O)N2)Cc4ccccc4    		 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    25474
    JAS
    DB03850
    ZINC000263621129    		 1 C44 H64 N4 O13 InChI=1S/C44H64N4O13/c1-2
    6-12-9-10-14-40-45-33(23-
    58-40)43-47-34(24-60-43)4
    4-46-32(22-59-44)42(57-8)
    29(4)36(53)19-30(50)18-31
    (51)20-41(54)61-39(26)21-
    38(56-7)27(2)15-16-35(52)
    28(3)37(55-6)13-11-17-48(
    5)25-49/h10-11,14,17,22-2
    4,26-31,37-39,42,49-51H,9
    ,12-13,15-16,18-21,25H2,1
    -8H3/b14-10+,17-11+/t26-,
    27+,28+,29+,30+,31+,37-,3
    8+,39+,42+/m1/s1;
    VMTDLKOWOZYTPX-RZKNNNBGSA-N    		 CC1CCC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C(C
    (C(=O)CC(CC(CC(=O)OC1CC(C(C)CCC(=O)C(C)C
    (CC=CN(C)CO)OC)OC)O)O)C)OC; C[C@@H]1CC\C
    =C\c2nc(co2)-c3nc(co3)-c4nc(co4)[C@H]([C
    @H](C(=O)C[C@H](C[C@@H](CC(=O)O[C@H]1C[C
    @@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=
    C\N(C)CO)OC)OC)O)O)C)OC; CO[CH](CC=CN(C)
    CO)[CH](C)C(=O)CC[CH](C)[CH](C[CH]1OC(=O
    )C[CH](O)C[CH](O)CC(=O)[CH](C)[CH](OC)c2
    coc(n2)c3coc(n3)c4coc(C=CCC[CH]1C)n4)OC;
    O=C(C(C)C(OC)C\C=C\N(C)CO)CCC(C)C(OC)CC
    4OC(=O)CC(O)CC(O)CC(=O)C(C)C(OC)c1nc(oc1
    )c2nc(oc2)c3nc(oc3)C=CCCC4C; CO[C@H](C/C
    =C/N(C)CO)[C@@H](C)C(=O)CC[C@H](C)[C@H](
    C[C@@H]1OC(=O)C[C@@H](O)C[C@H](O)CC(=O)[
    C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc(
    /C=C/CC[C@H]1C)n4)OC    		 JASPISAMIDE A
    25475
    JAT
    ZINC000006535543    		 3 C8 H11 N O3 S InChI=1S/C8H11NO3S/c9-6-5
    -7-1-3-8(4-2-7)13(10,11)1
    2/h1-4H,5-6,9H2,(H,10,11,
    12);
    RYBFWJVHZIKGQJ-UHFFFAOYSA-N    		 NCCc1ccc(cc1)[S](O)(=O)=O; c1cc(ccc1CCN)
    S(=O)(=O)O    		 4-(2-azanylethyl)benzenesulfonic acid
    25476
    JAU
    CHEMBL5076986    		 1 C28 H36 Cl2 N7 O P InChI=1S/C28H36Cl2N7OP/c1
    -35-14-16-36(17-15-35)21-
    10-12-37(13-11-21)25-9-8-
    20(18-22(25)29)32-28-31-1
    9-23(30)27(34-28)33-24-6-
    4-5-7-26(24)39(2,3)38/h4-
    9,18-19,21H,10-17H2,1-3H3
    ,(H2,31,32,33,34);
    YVGYDPFKZQBIRJ-UHFFFAOYSA-N    		 CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3Cl)Nc4ncc(
    c(n4)Nc5ccccc5P(=O)(C)C)Cl; CN1CCN(CC1)C
    2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](
    C)(C)=O)n4)cc3Cl    		 5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
    25477
    JAV    		 1 C20 H17 F N2 O4 S InChI=1S/C20H17FN2O4S/c1-
    13-10-15(14-6-3-2-4-7-14)
    11-18(19(13)21)20(25)22-2
    3-28(26,27)17-9-5-8-16(24
    )12-17/h2-12,23-24H,1H3,(
    H,22,25);
    KVJFJJXCBRSCDY-UHFFFAOYSA-N    		 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2cccc(c2)O
    )c3ccccc3; c1(cc(ccc1)O)S(NNC(c2cc(cc(C)
    c2F)c3ccccc3)=O)(=O)=O; Cc1cc(cc(C(=O)NN
    [S](=O)(=O)c2cccc(O)c2)c1F)c3ccccc3    		 4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide
    25478
    JAW
    CHEMBL1435541
    ZINC000013816304    		 5 C9 H8 N2 O InChI=1S/C9H8N2O/c10-9(12
    )7-1-2-8-6(5-7)3-4-11-8/h
    1-5,11H,(H2,10,12);
    GQMYQEAXTITUAE-UHFFFAOYSA-N    		 NC(=O)c1ccc2[nH]ccc2c1; c1cc2c(cc[nH]2)c
    c1C(=O)N    		 1~{H}-indole-5-carboxamide
    25479
    JAX    		 1 C12 H11 N O3 InChI=1S/C12H11NO3/c1-7(1
    1(14)12(15)16)9-6-13-10-5
    -3-2-4-8(9)10/h2-6,13-14H
    ,1H3,(H,15,16)/b11-7+;
    PPGRYTGRWGDNAP-YRNVUSSQSA-N    		 C/C(=C(/C(=O)O)\O)/c1c[nH]c2c1cccc2; C\C
    (=C(O)\C(O)=O)c1c[nH]c2ccccc12; CC(=C(C(
    =O)O)O)c1c[nH]c2c1cccc2; CC(=C(O)C(O)=O)
    c1c[nH]c2ccccc12    		 (E)-3-(1H-indol-3-yl)-2-oxidanyl-but-2-enoic acid
    25480
    JAY
    CHEMBL4090695    		 1 C35 H33 F2 N5 O2 InChI=1S/C35H33F2N5O2/c36
    -28-13-5-1-9-24(28)32-38-
    30-15-7-3-11-26(30)34(43)
    41(32)22-21-40-19-17-23(1
    8-20-40)42-33(25-10-2-6-1
    4-29(25)37)39-31-16-8-4-1
    2-27(31)35(42)44/h1-16,23
    ,32-33,38-39H,17-22H2/t32
    -,33-/m1/s1;
    ZMXNWFRGUZJFLG-CZNDPXEESA-N    		 Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2CCN4CCC(CC
    4)N5[CH](Nc6ccccc6C5=O)c7ccccc7F; c1ccc(
    c(c1)C2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5C(N
    c6ccccc6C5=O)c7ccccc7F)F; Fc1ccccc1[C@@H
    ]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](N
    c6ccccc6C5=O)c7ccccc7F; c1ccc(c(c1)[C@@H
    ]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](N
    c6ccccc6C5=O)c7ccccc7F)F    		 (2R)-2-(2-fluorophenyl)-3-[2-[4-[(2R)-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one
    25481
    JAZ    		 6 C7 H15 O9 P InChI=1S/C7H15O9P/c8-3-2(
    1-16-17(13,14)15)4(9)6(11
    )7(12)5(3)10/h2-12H,1H2,(
    H2,13,14,15)/t2-,3-,4-,5+
    ,6+,7-/m1/s1;
    UJSILGAUEGUBGA-NYLBLOMBSA-N    		 C(C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)
    O)OP(=O)(O)O; O[CH]1[CH](O)[CH](O)[CH](C
    O[P](O)(O)=O)[CH](O)[CH]1O; O[C@@H]1[C@@
    H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)[C@@H]
    (O)[C@@H]1O; C(C1C(C(C(C(C1O)O)O)O)O)OP(
    =O)(O)O    		 6-PHOSPHOCYCLOPHELLITOL
    25482
    JB0    		 6 C55 H74 O22 InChI=1S/C55H74O22/c1-21-
    14-28-16-32(59)47-49(45(2
    8)31(58)15-21)53(65)46-30
    (57)8-10-36(48(46)52(47)6
    4)73-42-18-34(61)55(27(7)
    71-42)77-44-20-38(51(63)2
    5(5)69-44)75-40-13-11-35(
    23(3)67-40)72-41-17-33(60
    )54(26(6)70-41)76-43-19-3
    7(50(62)24(4)68-43)74-39-
    12-9-29(56)22(2)66-39/h8,
    10,14-15,22-27,29,32-35,3
    7-44,50-51,54-63H,9,11-13
    ,16-20H2,1-7H3/t22-,23-,2
    4+,25+,26+,27+,29-,32+,33
    +,34+,35-,37-,38+,39-,40-
    ,41-,42-,43-,44-,50-,51+,
    54+,55+/m0/s1;
    YMSZNAXJMXNNPT-HUUHVTJASA-N    		 C[C@@H]1O[C@H](CC[C@@H]1O)O[C@H]2C[C@@H]
    (O[C@H](C)[C@@H]2O)O[C@H]3[C@H](O)C[C@@H
    ](O[C@@H]3C)O[C@H]4CC[C@@H](O[C@H]4C)O[C
    @@H]5C[C@@H](O[C@H](C)[C@H]5O)O[C@H]6[C@
    H](O)C[C@@H](O[C@@H]6C)Oc7ccc(O)c8C(=O)C
    9=C([C@H](O)Cc%10cc(C)cc(O)c9%10)C(=O)c7
    8; Cc1cc2c(c(c1)O)C3=C([C@@H](C2)O)C(=O)
    c4c(ccc(c4C3=O)O)O[C@H]5C[C@H]([C@@H]([C
    @H](O5)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C
    )O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[
    C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C
    @H]([C@H](O9)C)O)O[C@H]1CC[C@@H]([C@@H](
    O1)C)O)O)O; C[CH]1O[CH](CC[CH]1O)O[CH]2C
    [CH](O[CH](C)[CH]2O)O[CH]3[CH](O)C[CH](O
    [CH]3C)O[CH]4CC[CH](O[CH]4C)O[CH]5C[CH](
    O[CH](C)[CH]5O)O[CH]6[CH](O)C[CH](O[CH]6
    C)Oc7ccc(O)c8C(=O)C9=C([CH](O)Cc%10cc(C)
    cc(O)c9%10)C(=O)c78; Cc1cc2c(c(c1)O)C3=C
    (C(C2)O)C(=O)c4c(ccc(c4C3=O)O)OC5CC(C(C(
    O5)C)OC6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8C
    C(C(C(O8)C)OC9CC(C(C(O9)C)O)OC1CCC(C(O1)
    C)O)O)O    		 (6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione
    25483
    JB1
    CHEMBL454123
    ZINC000033965072    		 1 C28 H46 O3 InChI=1S/C28H46O3/c1-5-6-
    8-21(14-16-29)19(2)25-12-
    13-26-22(9-7-15-28(25,26)
    4)10-11-23-17-24(30)18-27
    (31)20(23)3/h10-11,19,21,
    24-27,29-31H,3,5-9,12-18H
    2,1-2,4H3/b22-10+,23-11-/
    t19-,21+,24-,25-,26+,27+,
    28-/m1/s1;
    MBUIFNPNESWHQQ-LGKYDQOKSA-N    		 CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2\C
    (CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C
    3=C; OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(
    CCCC)CCO)CCC12)CC(O)C3; CCCC[C@@H](CCO)[
    C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\
    C=C/3\C[C@H](C[C@@H](C3=C)O)O)C; CCCC[CH
    ](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC
    =C3C[CH](O)C[CH](O)C3=C; CCCCC(CCO)C(C)C
    1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C    		 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    25484
    JB2
    ZINC000096095134    		 4 C16 H26 N6 O14 P2 InChI=1S/C16H26N6O14P2/c1
    -4-6(17)9(24)11(26)15(33-
    4)35-38(30,31)36-37(28,29
    )32-2-5-8(23)10(25)14(34-
    5)22-3-19-7-12(22)20-16(1
    8)21-13(7)27/h3-6,8-11,14
    -15,23-26H,2,17H2,1H3,(H,
    28,29)(H,30,31)(H3,18,20,
    21,27)/t4-,5-,6-,8-,9+,10
    -,11+,14-,15-/m1/s1;
    PMFIPWCEUCAMAY-YVXBHLEUSA-N    		 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(
    =O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@
    H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)N; C[C
    H]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[
    CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)
    [CH](O)[CH](O)[CH]1N; C[C@H]1O[C@H](O[P]
    (O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O
    )[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O
    )[C@@H](O)[C@@H]1N; CC1C(C(C(C(O1)OP(=O)
    (O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4
    =O)N)O)O)O)O)N; O=C4NC(=Nc1c4ncn1C2OC(C(
    O)C2O)COP(=O)(OP(=O)(OC3OC(C(N)C(O)C3O)C
    )O)O)N    		 GDP-perosamine
    25485
    JB3
    ZINC000096095135    		 1 C18 H28 N6 O15 P2 InChI=1S/C18H28N6O15P2/c1
    -5-8(21-6(2)25)11(27)13(2
    9)17(36-5)38-41(33,34)39-
    40(31,32)35-3-7-10(26)12(
    28)16(37-7)24-4-20-9-14(2
    4)22-18(19)23-15(9)30/h4-
    5,7-8,10-13,16-17,26-29H,
    3H2,1-2H3,(H,21,25)(H,31,
    32)(H,33,34)(H3,19,22,23,
    30)/t5-,7-,8-,10-,11+,12-
    ,13+,16-,17-/m1/s1;
    QYYLCPNKZRMSFL-XEDXKBCUSA-N    		 C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C
    @H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)N
    C(=Nc34)N)[C@@H](O)[C@@H](O)[C@@H]1NC(C)
    =O; CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2
    C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)NC(
    =O)C; O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(
    =O)(OP(=O)(OC3OC(C(NC(=O)C)C(O)C3O)C)O)O
    )N; C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1
    )OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](
    [C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)NC
    (=O)C; C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O
    )OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)N
    C(=Nc34)N)[CH](O)[CH](O)[CH]1NC(C)=O    		 GDP-N-acetylperosamine
    25486
    JB5
    CHEMBL3353658
    ZINC000000158699    		 2 C8 H7 N3 InChI=1S/C8H7N3/c9-6-1-2-
    7-8(5-6)11-4-3-10-7/h1-5H
    ,9H2;
    MSGRFBKVMUKEGZ-UHFFFAOYSA-N    		 c1cc2c(cc1N)nccn2; Nc1ccc2nccnc2c1 quinoxalin-6-amine
    25487
    JB6    		 2 C24 H34 N10 O13 P2 S2 InChI=1S/C24H34N10O13P2S2
    /c25-19-13-21(29-6-27-19)
    33(8-31-13)23-17(38)15(36
    )11(46-23)1-2-42-48(40,50
    )43-3-10(35)4-44-49(41,51
    )45-5-12-16(37)18(39)24(4
    7-12)34-9-32-14-20(26)28-
    7-30-22(14)34/h6-12,15-18
    ,23-24,35-39H,1-5H2,(H,40
    ,50)(H,41,51)(H2,25,27,29
    )(H2,26,28,30)/t10-,11+,1
    2+,15+,16+,17+,18+,23+,24
    +,48+,49-/m0/s1;
    OABPMBSLNAAXBR-CZUYOEIMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CCO[P@](=O)(OC[C@@H](CO[P@@](=O)(
    OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5n
    cnc6N)O)O)S)O)S)O)O)N; c1nc(c2c(n1)n(cn2
    )C3C(C(C(O3)CCOP(=O)(OCC(COP(=O)(OCC4C(C
    (C(O4)n5cnc6c5ncnc6N)O)O)S)O)S)O)O)N; Nc
    1ncnc2n(cnc12)[CH]3O[CH](CCO[P](S)(=O)OC
    [CH](O)CO[P](S)(=O)OC[CH]4O[CH]([CH](O)[
    CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CCO[P@](S)(=
    O)OC[C@H](O)CO[P@@](S)(=O)OC[C@H]4O[C@H]
    ([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H
    ](O)[C@H]3O
    25488
    JB7
    CHEMBL3309678
    ZINC000098209039    		 1 C21 H28 Br N3 O8 InChI=1S/C21H28BrN3O8/c1-
    13(26)25(12-14-5-7-15(22)
    8-6-14)11-3-2-4-16(19(29)
    30)23-21(33)24-17(20(31)3
    2)9-10-18(27)28/h5-8,16-1
    7H,2-4,9-12H2,1H3,(H,27,2
    8)(H,29,30)(H,31,32)(H2,2
    3,24,33)/t16-,17-/m0/s1;
    ARLQMQGVVFXZCW-IRXDYDNUSA-N    		 CC(=O)N(CCCC[CH](NC(=O)N[CH](CCC(O)=O)C(
    O)=O)C(O)=O)Cc1ccc(Br)cc1; CC(=O)N(CCCC[
    C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=
    O)Cc1ccc(Br)cc1; Brc1ccc(cc1)CN(C(=O)C)C
    CCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O; CC
    (=O)N(CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=
    O)O)Cc1ccc(cc1)Br; CC(=O)N(CCCC[C@@H](C(
    =O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)Cc1cc
    c(cc1)Br    		 N-({(1S)-5-[acetyl(4-bromobenzyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid;
    (S)-2-(3-((S)-5-(N-(4-bromobenzyl)acetamido)-1-carboxypentyl)ureido)pentanedioic acid
    25489
    JB8
    CHEMBL4071778
    ZINC000169743962    		 2 C8 H8 B N O2 InChI=1S/C8H8BNO2/c11-9(1
    2)7-2-1-6-3-4-10-8(6)5-7/
    h1-5,10-12H;
    ZVMHOIWRCCZGPZ-UHFFFAOYSA-N    		 B(c1ccc2cc[nH]c2c1)(O)O; OB(O)c1ccc2cc[n
    H]c2c1    		 1~{H}-indol-6-ylboronic acid
    25490
    JB9    		 2 C31 H45 N7 O11 InChI=1S/C31H45N7O11/c1-3
    -10-45-29-23(35-17(2)41)2
    5(43)27(22(15-40)48-29)49
    -30-26(44)28(24(42)21(14-
    39)47-30)46-16-20-13-38(3
    7-36-20)12-19-7-4-6-18(11
    -19)8-5-9-34-31(32)33/h3-
    8,11,13,21-30,39-40,42-44
    H,1,9-10,12,14-16H2,2H3,(
    H,35,41)(H4,32,33,34)/b8-
    5-/t21-,22-,23-,24+,25-,2
    6-,27-,28+,29-,30+/m1/s1;
    WAFWFCVAGPTDEW-ORJNFUHYSA-N    		 CC(=O)NC1C(C(C(OC1OCC=C)CO)OC2C(C(C(C(O2
    )CO)O)OCc3cn(nn3)Cc4cccc(c4)C=CCN=C(N)N)
    O)O; CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H
    ]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4cccc
    (\C=C/CN=C(N)N)c4)nn3)[C@H]2O)[C@@H](CO)
    O[C@H]1OCC=C; CC(=O)N[C@@H]1[C@H]([C@@H]
    ([C@H](O[C@H]1OCC=C)CO)O[C@H]2[C@@H]([C@
    H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)Cc4ccc
    c(c4)/C=C\CN=C(N)N)O)O; CC(=O)N[CH]1[CH]
    (O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3c
    n(Cc4cccc(C=CCN=C(N)N)c4)nn3)[CH]2O)[CH]
    (CO)O[CH]1OCC=C    		 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-[(~{Z})-3-[bis(azanyl)methylideneamino]prop-1-enyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-prop-2-enoxy-oxan-3-yl]ethanamide;
    JB97
    25491
    JBA
    CHEMBL4437188    		 1 C19 H22 N2 O6 S InChI=1S/C19H22N2O6S/c1-1
    9(17(22)20-24,28(2,25)26)
    11-16-12-21(18(23)27-16)1
    5-9-7-14(8-10-15)6-5-13-3
    -4-13/h7-10,13,16,24H,3-4
    ,11-12H2,1-2H3,(H,20,22)/
    t16-,19+/m0/s1;
    ZXMGACHEILAVEA-QFBILLFUSA-N    		 CC(CC1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=
    O)NO)S(=O)(=O)C; O=S(=O)(C)C(C)(CC3OC(N(
    c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O; C[C@@]
    (C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C
    (=O)NO)S(=O)(=O)C; C[C@@](C[C@H]1CN(C(=O
    )O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=
    O)=O; C[C](C[CH]1CN(C(=O)O1)c2ccc(cc2)C#
    CC3CC3)(C(=O)NO)[S](C)(=O)=O    		 (2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide
    25492
    JBB
    ZINC000000124714    		 3 C12 H10 O2 S2 InChI=1S/C12H10O2S2/c13-1
    2(14)10-4-1-3-9(7-10)8-16
    -11-5-2-6-15-11/h1-7H,8H2
    ,(H,13,14);
    WSMPZJFCOIZVQR-UHFFFAOYSA-N    		 OC(=O)c1cccc(CSc2sccc2)c1; c1cc(cc(c1)C(
    =O)O)CSc2cccs2    		 3-(thiophen-2-ylsulfanylmethyl)benzoic acid
    25493
    JBC
    CHEMBL425
    DB01250
    ZINC000003812865    		 2 C14 H10 N2 O6 InChI=1S/C14H10N2O6/c17-1
    1-3-1-7(5-9(11)13(19)20)1
    5-16-8-2-4-12(18)10(6-8)1
    4(21)22/h1-6,17-18H,(H,19
    ,20)(H,21,22)/b16-15+;
    QQBDLJCYGRGAKP-FOCLMDBBSA-N    		 OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O;
    c1cc(c(cc1/N=N/c2ccc(c(c2)C(=O)O)O)C(=O
    )O)O; c1cc(c(cc1N=Nc2ccc(c(c2)C(=O)O)O)C
    (=O)O)O    		 5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid
    25494
    JBD    		 2 C14 H14 Cl2 N6 O2 S InChI=1S/C14H14Cl2N6O2S/c
    1-17-12-11-13(20-14(16)19
    -12)22(7-18-11)6-8-5-9(15
    )3-4-10(8)21-25(2,23)24/h
    3-5,7,21H,6H2,1-2H3,(H,17
    ,19,20);
    VFTMKZXKNIRBJR-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cc(ccc3NS(=O)(
    =O)C)Cl; CNc1nc(Cl)nc2n(Cc3cc(Cl)ccc3N[S
    ](C)(=O)=O)cnc12    		 ~{N}-[4-chloranyl-2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide
    25495
    JBE
    ZINC000019596908    		 1 C5 H5 N3 O2 InChI=1S/C5H5N3O2/c6-5-4(
    8(9)10)2-1-3-7-5/h1-3H,(H
    2,6,7);
    BPYHGTCRXDWOIQ-UHFFFAOYSA-N    		 Nc1ncccc1[N+]([O-])=O; c1cc(c(nc1)N)[N+]
    (=O)[O-]    		 3-nitropyridin-2-amine
    25496
    JBF
    CHEMBL256997
    DB05016
    ZINC000013831791    		 6 C15 H9 F N2 O3 InChI=1S/C15H9FN2O3/c16-1
    2-7-2-1-6-11(12)14-17-13(
    18-21-14)9-4-3-5-10(8-9)1
    5(19)20/h1-8H,(H,19,20);
    OOUGLTULBSNHNF-UHFFFAOYSA-N    		 c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)O)F;
    OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F    		 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
    25497
    JBG    		 2 C23 H27 Cl2 N3 O5 InChI=1S/C23H27Cl2N3O5/c1
    -27-7-9-28(10-8-27)11-12-
    33-21-17(24)14-16(20(29)1
    9(21)25)22(30)26-18(23(31
    )32)13-15-5-3-2-4-6-15/h2
    -6,14,18,29H,7-13H2,1H3,(
    H,26,30)(H,31,32)/t18-/m0
    /s1;
    XEBIFCYTYHBFTB-SFHVURJKSA-N    		 CN1CCN(CCOc2c(Cl)cc(C(=O)N[C@@H](Cc3cccc
    c3)C(O)=O)c(O)c2Cl)CC1; C1CN(CCN1C)CCOc3
    c(cc(C(=O)NC(Cc2ccccc2)C(O)=O)c(O)c3Cl)C
    l; CN1CCN(CC1)CCOc2c(cc(c(c2Cl)O)C(=O)NC
    (Cc3ccccc3)C(=O)O)Cl; CN1CCN(CC1)CCOc2c(
    cc(c(c2Cl)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)
    O)Cl; CN1CCN(CCOc2c(Cl)cc(C(=O)N[CH](Cc3
    ccccc3)C(O)=O)c(O)c2Cl)CC1    		 N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-L-phenylalanine
    25498
    JBH    		 2 C8 H8 N2 O InChI=1S/C8H8N2O/c11-8-6-
    3-1-2-4-7(6)9-5-10-8/h1-5
    ,8,11H,(H,9,10)/t8-/m1/s1;
    RFXUVQZRJWPTLS-MRVPVSSYSA-N    		 O[C@H]1NC=Nc2ccccc12; O[CH]1NC=Nc2ccccc1
    2; c1ccc2c(c1)C(NC=N2)O    		 3,4-dihydroquinazolin-4-ol
    25499
    JBI
    CHEMBL1946325
    ZINC000035997549    		 1 C23 H23 F N6 O InChI=1S/C23H23FN6O/c1-31
    -17-12-10-15(11-13-17)26-
    22-25-14-20-21(29-22)30(1
    6-6-2-3-7-16)23(28-20)27-
    19-9-5-4-8-18(19)24/h4-5,
    8-14,16H,2-3,6-7H2,1H3,(H
    ,27,28)(H,25,26,29);
    IMFVPVKPQOQCBY-UHFFFAOYSA-N    		 COc1ccc(cc1)Nc2ncc3c(n2)n(c(n3)Nc4ccccc4
    F)C5CCCC5; COc1ccc(Nc2ncc3nc(Nc4ccccc4F)
    n(C5CCCC5)c3n2)cc1; Fc1ccccc1Nc3nc2cnc(n
    c2n3C4CCCC4)Nc5ccc(OC)cc5    		 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine
    25500
    JBJ    		 17 C29 H26 F N5 O3 S InChI=1S/C29H26FN5O3S/c30
    -21-5-8-25(36)24(16-21)26
    (27(37)33-29-32-11-14-39-
    29)35-17-20-2-1-19(15-23(
    20)28(35)38)18-3-6-22(7-4
    -18)34-12-9-31-10-13-34/h
    1-8,11,14-16,26,31,36H,9-
    10,12-13,17H2,(H,32,33,37
    )/t26-/m1/s1;
    VHQVOTINPRYDAO-AREMUKBSSA-N    		 Oc1ccc(F)cc1[CH](N2Cc3ccc(cc3C2=O)c4ccc(
    cc4)N5CCNCC5)C(=O)Nc6sccn6; C(C(N4C(c1c(
    ccc(c1)c3ccc(N2CCNCC2)cc3)C4)=O)c5c(ccc(
    c5)F)O)(Nc6nccs6)=O; c1cc(ccc1c2ccc3c(c2
    )C(=O)N(C3)C(c4cc(ccc4O)F)C(=O)Nc5nccs5)
    N6CCNCC6; c1cc(ccc1c2ccc3c(c2)C(=O)N(C3)
    [C@H](c4cc(ccc4O)F)C(=O)Nc5nccs5)N6CCNCC
    6; Oc1ccc(F)cc1[C@@H](N2Cc3ccc(cc3C2=O)c
    4ccc(cc4)N5CCNCC5)C(=O)Nc6sccn6    		 (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide
    25501
    JBK
    ZINC000004272219    		 2 C6 H6 N2 O3 InChI=1S/C6H6N2O3/c7-6-4(
    8(10)11)2-1-3-5(6)9/h1-3,
    9H,7H2;
    KUCWUAFNGCMZDB-UHFFFAOYSA-N    		 Nc1c(O)cccc1[N+]([O-])=O; c1cc(c(c(c1)O)
    N)[N+](=O)[O-]    		 2-azanyl-3-nitro-phenol
    25502
    JBL
    CHEMBL550348
    DB01609
    ZINC000001481815    		 1 C21 H15 N3 O4 InChI=1S/C21H15N3O4/c25-1
    7-7-3-1-5-15(17)19-22-20(
    16-6-2-4-8-18(16)26)24(23
    -19)14-11-9-13(10-12-14)2
    1(27)28/h1-12,25-26H,(H,2
    7,28);
    BOFQWVMAQOTZIW-UHFFFAOYSA-N    		 c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4
    ccccc4O)O; OC(=O)c1ccc(cc1)n2nc(nc2c3ccc
    cc3O)c4ccccc4O    		 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
    25503
    JBN
    ZINC000002565041    		 2 C4 H4 N2 O2 InChI=1S/C4H4N2O2/c5-4(7)
    3-1-2-6-8-3/h1-2H,(H2,5,7
    );
    DSIBSRXKQRYPJP-UHFFFAOYSA-N    		 c1cnoc1C(=O)N; NC(=O)c1oncc1 1,2-oxazole-5-carboxamide
    25504
    JBO
    CHEMBL1617398
    DB11518
    ZINC000000001467    		 2 C14 H11 F3 N2 O2 InChI=1S/C14H11F3N2O2/c1-
    8-10(14(15,16)17)5-2-6-11
    (8)19-12-9(13(20)21)4-3-7
    -18-12/h2-7H,1H3,(H,18,19
    )(H,20,21);
    NOOCSNJCXJYGPE-UHFFFAOYSA-N    		 Cc1c(cccc1Nc2c(cccn2)C(=O)O)C(F)(F)F; Cc
    1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F    		 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid
    25505
    JBQ    		 3 C8 H7 F N2 O InChI=1S/C8H7FN2O/c9-5-2-
    1-3-6-7(5)8(12)11-4-10-6/
    h1-4,8,12H,(H,10,11)/t8-/
    m0/s1;
    VBPXEKJPOHSJCA-QMMMGPOBSA-N    		 c1cc2c(c(c1)F)C(NC=N2)O; O[CH]1NC=Nc2ccc
    c(F)c12; O[C@@H]1NC=Nc2cccc(F)c12    		 5-fluoranyl-3,4-dihydroquinazolin-4-ol
    25506
    JBR
    CHEMBL177880
    ZINC000000538152    		 14 C23 H16 O6 InChI=1S/C23H16O6/c24-20-
    16(14-7-3-1-5-12(14)9-18(
    20)22(26)27)11-17-15-8-4-
    2-6-13(15)10-19(21(17)25)
    23(28)29/h1-10,24-25H,11H
    2,(H,26,27)(H,28,29);
    WLJNZVDCPSBLRP-UHFFFAOYSA-N    		 OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C
    (O)=O)c1O; c1ccc2c(c1)cc(c(c2Cc3c4ccccc4
    cc(c3O)C(=O)O)O)C(=O)O    		 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid
    25507
    JBS
    CHEMBL4749664    		 1 C30 H32 N6 O3 InChI=1S/C30H32N6O3/c1-19
    -27(20(2)39-34-19)22-10-1
    1-25-24(14-22)29(36-12-13
    -38-17-26(36)21-8-6-5-7-9
    -21)33-28(32-25)23-15-31-
    35(16-23)18-30(3,4)37/h5-
    11,14-16,26,37H,12-13,17-
    18H2,1-4H3/t26-/m1/s1;
    SUFVOUWYHJXPBW-AREMUKBSSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)c(nc(n3)c4cnn(c4
    )CC(C)(C)O)N5CCOCC5c6ccccc6; Cc1c(c(on1)
    C)c2ccc3c(c2)c(nc(n3)c4cnn(c4)CC(C)(C)O)
    N5CCOC[C@@H]5c6ccccc6; Cc1onc(C)c1c2ccc3
    nc(nc(N4CCOC[C@@H]4c5ccccc5)c3c2)c6cnn(C
    C(C)(C)O)c6; Cc1onc(C)c1c2ccc3nc(nc(N4CC
    OC[CH]4c5ccccc5)c3c2)c6cnn(CC(C)(C)O)c6;
    O5CCN(c3c1cc(ccc1nc(c2cnn(CC(C)(O)C)c2)
    n3)c4c(C)onc4C)C(C5)c6ccccc6    		 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol
    25508
    JBT    		 1 C39 H64 N13 O30 P5 S InChI=1S/C39H64N13O30P5S/
    c1-15-20(24(55)26(57)37(7
    6-15)80-87(71,72)82-85(67
    ,68)73-9-17-23(54)25(56)3
    5(77-17)52-14-47-22-32(52
    )49-38(41)50-33(22)60)48-
    16(2)88-8-7-42-19(53)5-6-
    43-34(61)29(59)39(3,4)11-
    75-86(69,70)81-84(65,66)7
    4-10-18-28(79-83(62,63)64
    )27(58)36(78-18)51-13-46-
    21-30(40)44-12-45-31(21)5
    1/h12-18,20,23-29,35-37,4
    8,54-59H,5-11H2,1-4H3,(H,
    42,53)(H,43,61)(H,65,66)(
    H,67,68)(H,69,70)(H,71,72
    )(H2,40,44,45)(H2,62,63,6
    4)(H3,41,49,50,60)/t15-,1
    6+,17-,18-,20-,23-,24+,25
    -,26+,27-,28-,29+,35-,36-
    ,37-/m1/s1;
    JPJUGYYIHUXJRE-NLBQBQJKSA-N    		 C[CH](N[CH]1[CH](C)O[CH](O[P](O)(=O)O[P]
    (O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4
    C(=O)NC(=Nc34)N)[CH](O)[CH]1O)SCCNC(=O)C
    CNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)
    (=O)OC[CH]5O[CH]([CH](O)[CH]5O[P](O)(O)=
    O)n6cnc7c(N)ncnc67; CC1C(C(C(C(O1)OP(=O)
    (O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4
    =O)N)O)O)O)O)NC(C)SCCNC(=O)CCNC(=O)C(C(C
    )(C)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cn
    c7c6ncnc7N)O)OP(=O)(O)O)O; O=P(O)(O)OC1C
    (O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)
    C(=O)NCCC(=O)NCCSC(NC5C(OC(OP(=O)(OP(=O)
    (OCC4OC(n2c3N=C(N)NC(=O)c3nc2)C(O)C4O)O)
    O)C(O)C5O)C)C)n6c7ncnc(N)c7nc6; C[C@@H]1
    [C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP
    (=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3
    cnc4c3N=C(NC4=O)N)O)O)O)O)N[C@H](C)SCCNC
    (=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=
    O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cn
    c7c6ncnc7N)O)OP(=O)(O)O)O; C[C@@H](N[C@@
    H]1[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O
    )OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C
    (=O)NC(=Nc34)N)[C@@H](O)[C@H]1O)SCCNC(=O
    )CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O[P
    ](O)(O)=O)n6cnc7c(N)ncnc67    		 GDP-N-acetylperosamine-coenzyme A
    25509
    JBU
    ZINC000001532569    		 8 C6 H10 O6 InChI=1S/C6H10O6/c7-2-5(1
    0)3(8)1-4(9)6(11)12/h3,5,
    7-8,10H,1-2H2,(H,11,12)/t
    3-,5-/m1/s1;
    WPAMZTWLKIDIOP-NQXXGFSBSA-N    		 C([C@H]([C@@H](CO)O)O)C(=O)C(=O)O; OC[CH
    ](O)[CH](O)CC(=O)C(O)=O; OC[C@@H](O)[C@H
    ](O)CC(=O)C(O)=O; C(C(C(CO)O)O)C(=O)C(=O
    )O    		 (4R,5R)-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
    25510
    JBV
    CHEMBL3899676    		 4 C17 H22 F2 N8 InChI=1S/C17H22F2N8/c1-10
    -8-20-11(2)16-21-13(23-27
    (10)16)4-5-14-22-17(24-25
    (14)3)26-7-6-12(9-26)15(1
    8)19/h8,12,15H,4-7,9H2,1-
    3H3;
    CWMLTXRCWAKBSJ-UHFFFAOYSA-N    		 Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[CH](
    C4)C(F)F; Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1
    )N1CC(CC1)C(F)F; Cn1nc(nc1CCc2nn3c(C)cnc
    (C)c3n2)N4CC[C@@H](C4)C(F)F; Cc1cnc(c2n1
    nc(n2)CCc3nc(nn3C)N4CCC(C4)C(F)F)C; Cc1c
    nc(c2n1nc(n2)CCc3nc(nn3C)N4CC[C@@H](C4)C
    (F)F)C    		 (4S)-2-(2-{3-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
    25511
    JBW
    CHEMBL2012958
    ZINC000068247513    		 2 C17 H14 N4 O S InChI=1S/C17H14N4OS/c1-10
    -19-16-11(9-18)3-2-4-13(1
    6)21(10)15-8-7-14(23-15)1
    7(22)20-12-5-6-12/h2-4,7-
    8,12H,5-6H2,1H3,(H,20,22);
    XRXYHTFKWSMTFI-UHFFFAOYSA-N    		 N#Cc4c3nc(n(c1sc(cc1)C(=O)NC2CC2)c3ccc4)
    C; Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C
    #N; Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)
    C#N    		 5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide
    25512
    JBY    		 0 C14 H15 N3 O4 InChI=1S/C14H15N3O4/c1-8(
    14(20)21)17-12(7-15)16-11
    (13(17)19)6-9-2-4-10(18)5
    -3-9/h2-6,8,18H,7,15H2,1H
    3,(H,20,21)/b11-6-/t8-/m0
    /s1;
    KZUMQCZIDYKIEK-OITNDJBGSA-N    		 C[C@@H](C(=O)O)N1C(=N/C(=C\c2ccc(cc2)O)/
    C1=O)CN; C[CH](N1C(=NC(=Cc2ccc(O)cc2)C1=
    O)CN)C(O)=O; C[C@H](N1C(=NC(=C\c2ccc(O)c
    c2)/C1=O)CN)C(O)=O; C1(=NC(\C(=O)N1C(C(=
    O)O)C)=C/c2ccc(O)cc2)CN; CC(C(=O)O)N1C(=
    NC(=Cc2ccc(cc2)O)C1=O)CN    		 (2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid;
    Gly-Ala-Try Chromophore
    25513
    JBZ
    ZINC000000340142    		 2 C9 H7 N O3 S InChI=1S/C9H7NO3S/c1-13-5
    -2-3-6-7(4-5)14-8(10-6)9(
    11)12/h2-4H,1H3,(H,11,12);
    JDKMYJZEGZZJOH-UHFFFAOYSA-N    		 COc1ccc2nc(sc2c1)C(O)=O; COc1ccc2c(c1)sc
    (n2)C(=O)O    		 6-methoxy-1,3-benzothiazole-2-carboxylic acid
    25514
    JC1
    CHEMBL454124
    ZINC000039714764    		 1 C28 H46 O3 InChI=1S/C28H46O3/c1-5-6-
    8-21(14-16-29)19(2)25-12-
    13-26-22(9-7-15-28(25,26)
    4)10-11-23-17-24(30)18-27
    (31)20(23)3/h10-11,19,21,
    24-27,29-31H,3,5-9,12-18H
    2,1-2,4H3/b22-10+,23-11-/
    t19-,21-,24+,25+,26-,27-,
    28+/m0/s1;
    MBUIFNPNESWHQQ-LZGZZAKVSA-N    		 OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)
    CCO)CCC12)CC(O)C3; CCCC[C@@H](CCO)[C@H](
    C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\
    C[C@H](C[C@@H](C3=C)O)O)C; CCCC[C@@H](CC
    O)[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C
    \C=C3\C[C@@H](O)C[C@H](O)C3=C; CCCC[CH](
    CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C
    3C[CH](O)C[CH](O)C3=C; CCCCC(CCO)C(C)C1C
    CC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C    		 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    25515
    JC2
    CHEMBL4062580    		 1 C19 H31 N4 O7 P InChI=1S/C19H31N4O7P/c1-1
    3(2)10-16(17(24)22-15(8-9
    -20)18(25)26)23-31(28,29)
    12-21-19(27)30-11-14-6-4-
    3-5-7-14/h3-7,13,15-16H,8
    -12,20H2,1-2H3,(H,21,27)(
    H,22,24)(H,25,26)(H2,23,2
    8,29)/t15-,16-/m0/s1;
    MUFQKMHBCUDSGW-HOTGVXAUSA-N    		 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1
    )C(=O)N[C@@H](CCN)C(O)=O; CC(C)CC(C(=O)N
    C(CCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O;
    CC(C)C[C@@H](C(=O)N[C@@H](CCN)C(=O)O)NP
    (=O)(CNC(=O)OCc1ccccc1)O; CC(C)C[CH](N[P
    ](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CCN
    )C(O)=O    		 (2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid
    25516
    JC3
    CHEMBL4846718    		 6 C20 H26 N4 O InChI=1S/C20H26N4O/c1-23-
    12-15(14-7-4-3-5-8-14)11-
    16(13-23)21-20-22-18-10-6
    -9-17(18)19(25)24(20)2/h3
    -5,7-8,15-16H,6,9-13H2,1-
    2H3,(H,21,22)/t15-,16+/m0
    /s1;
    PUACXQJMNIDQMB-JKSUJKDBSA-N    		 CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CCC
    4)C(=O)N3C; CN1C[C@H](C[C@H](C1)NC2=NC3=
    C(CCC3)C(=O)N2C)c4ccccc4; CN1CC(CC(C1)NC
    2=NC3=C(CCC3)C(=O)N2C)c4ccccc4; CN1C[C@@
    H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CCC4)C(
    =O)N3C    		 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
    25517
    JC4
    CHEMBL4546828    		 2 C19 H19 N O10 InChI=1S/C19H19NO10/c21-8
    -14-15(22)16(23)17(24)19(
    30-14)29-13-4-2-1-3-12(13
    )9-5-10(18(25)26)7-11(6-9
    )20(27)28/h1-7,14-17,19,2
    1-24H,8H2,(H,25,26)/t14-,
    15+,16+,17-,19-/m1/s1;
    GCARVRRYRBFOAI-DIKXUDHVSA-N    		 c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-])C(=O)
    O)OC3C(C(C(C(O3)CO)O)O)O; c3cc(c1cc([N+]
    (=O)[O-])cc(C(O)=O)c1)c(OC2OC(CO)C(C(C2O
    )O)O)cc3; OC[C@H]1O[C@@H](Oc2ccccc2c3cc(
    cc(c3)[N+]([O-])=O)C(O)=O)[C@H](O)[C@@H]
    (O)[C@H]1O; OC[CH]1O[CH](Oc2ccccc2c3cc(c
    c(c3)[N+]([O-])=O)C(O)=O)[CH](O)[CH](O)[
    CH]1O; c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-
    ])C(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H]
    (O3)CO)O)O)O    		 2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
    25518
    JC5
    CHEMBL4552020    		 1 C20 H27 N3 O2 InChI=1S/C20H27N3O2/c1-24
    -20-18(12-22)9-15(11-21)1
    0-19(20)25-8-4-7-23-13-16
    -5-2-3-6-17(16)14-23/h2-3
    ,5-6,9-10H,4,7-8,11-14,21
    -22H2,1H3;
    XQQZNYFJATXWON-UHFFFAOYSA-N    		 COc1c(CN)cc(CN)cc1OCCCN2Cc3ccccc3C2; COc
    1c(cc(cc1OCCCN2Cc3ccccc3C2)CN)CN    		 [3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine
    25519
    JC6
    DB12434    		 1 C32 H50 O13 InChI=1S/C32H50O13/c1-15-
    11-31-9-5-18-29(2,7-4-8-3
    0(18,3)28(40)41)19(31)6-1
    0-32(15,14-31)45-27-25(23
    (38)21(36)17(13-34)43-27)
    44-26-24(39)22(37)20(35)1
    6(12-33)42-26/h16-27,33-3
    9H,1,4-14H2,2-3H3,(H,40,4
    1)/t16-,17-,18+,19+,20-,2
    1-,22+,23+,24-,25-,26+,27
    +,29-,30-,31-,32+/m1/s1;
    OMHUCGDTACNQEX-OSHKXICASA-N    		 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[
    C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@
    H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([
    C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O; CC12C
    CCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(
    O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O
    )O; C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C
    ](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH
    ](O)[CH]5O[CH]6O[CH](CO)[CH](O)[CH](O)[C
    H]6O)C(O)=O; C[C@@]12CCC[C@](C)([C@H]1CC
    [C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5
    O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]
    6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)
    =O    		 Steviolbioside
    25520
    JC7
    CHEMBL4546725    		 1 C22 H25 F3 N2 O8 S InChI=1S/C22H25F3N2O8S/c1
    -11(29)26-18-20(31)19(30)
    16(10-28)35-21(18)34-15-8
    -4-7-14(22(23,24)25)17(15
    )12-5-3-6-13(9-12)27-36(2
    ,32)33/h3-9,16,18-21,27-2
    8,30-31H,10H2,1-2H3,(H,26
    ,29)/t16-,18-,19+,20-,21-
    /m1/s1;
    RPOJFLNPFLSKOB-QNDFHXLGSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O
    c2cccc(c2c3cccc(c3)NS(=O)(=O)C)C(F)(F)F)
    CO)O)O; CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3cc
    cc(c3)NS(=O)(=O)C)C(F)(F)F)CO)O)O; c3ccc
    (OC1C(NC(C)=O)C(O)C(C(CO)O1)O)c(c2cc(NS(
    =O)(=O)C)ccc2)c3C(F)(F)F; CC(=O)N[C@@H]1
    [C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cc
    cc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)F; C
    C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O
    c2cccc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)
    F    		 N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
    25521
    JC8    		 20 C17 H17 F N4 O InChI=1S/C17H17FN4O/c18-1
    6-13(14-3-1-9(7-20-14)17(
    19)23)5-10(8-21-16)12-6-1
    1-2-4-15(12)22-11/h1,3,5,
    7-8,11-12,15,22H,2,4,6H2,
    (H2,19,23)/t11-,12+,15+/m
    0/s1;
    OTLVFRDBKUDQLP-YWPYICTPSA-N    		 c1cc(ncc1C(=O)N)c2cc(cnc2F)C3CC4CCC3N4;
    NC(=O)c1ccc(nc1)c2cc(cnc2F)[C@H]3C[C@@H]
    4CC[C@H]3N4; NC(=O)c1ccc(nc1)c2cc(cnc2F)
    [CH]3C[CH]4CC[CH]3N4; c1cc(ncc1C(=O)N)c2
    cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4    		 6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide
    25522
    JC9
    CHEMBL395091
    DB11823
    ZINC000035999642    		 1 C13 H16 Cl N O InChI=1S/C13H16ClNO/c1-15
    -13(9-5-4-8-12(13)16)10-6
    -2-3-7-11(10)14/h2-3,6-7,
    15H,4-5,8-9H2,1H3/t13-/m0
    /s1;
    YQEZLKZALYSWHR-ZDUSSCGKSA-N    		 CNC1(CCCCC1=O)c2ccccc2Cl; CN[C]1(CCCCC1=
    O)c2ccccc2Cl; CN[C@@]1(CCCCC1=O)c2ccccc2
    Cl    		 (2~{S})-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one;
    Esketamine
    25523
    JCA    		 2 C27 H30 N8 O S InChI=1S/C27H30N8OS/c1-18
    -3-8-21(15-22(18)31-27-32
    -23(17-37-27)25-29-10-9-2
    4(28)33-25)30-26(36)20-6-
    4-19(5-7-20)16-35-13-11-3
    4(2)12-14-35/h3-10,15,17H
    ,11-14,16H2,1-2H3,(H,30,3
    6)(H,31,32)(H2,28,29,33);
    SDIGAJDSJRTLLI-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)NC(=O)c4
    ccc(cc4)CN5CCN(CC5)C; CN1CCN(CC1)Cc2ccc(
    cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n
    5)c3    		 N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    25524
    JCB
    CHEMBL1084600
    ZINC000002573385    		 0 C15 H13 N O2 S InChI=1S/C15H13NO2S/c1-12
    -6-8-14(9-7-12)19(17,18)1
    6-11-10-13-4-2-3-5-15(13)
    16/h2-11H,1H3;
    JNRRPYFLDADLJW-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](=O)(=O)n2ccc3ccccc23; O=S
    (=O)(c1ccc(cc1)C)n3c2ccccc2cc3; Cc1ccc(c
    c1)S(=O)(=O)n2ccc3c2cccc3    		 N-(P-TOLUENESULFONYL)-INDOLE
    25525
    JCD
    CHEMBL4461841    		 2 C21 H22 N2 O10 InChI=1S/C21H22N2O10/c1-1
    0(25)22-17-19(27)18(26)16
    (9-24)33-21(17)32-15-5-3-
    2-4-14(15)11-6-12(20(28)2
    9)8-13(7-11)23(30)31/h2-8
    ,16-19,21,24,26-27H,9H2,1
    H3,(H,22,25)(H,28,29)/t16
    -,17-,18+,19-,21-/m1/s1;
    MUERTXQUUVQXJH-GQUPQBGVSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O
    c2ccccc2c3cc(cc(c3)[N+](=O)[O-])C(=O)O)C
    O)O)O; CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO
    )O[CH]1Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)
    C(O)=O; [N+](=O)(c1cc(cc(c1)c3c(OC2C(NC(
    C)=O)C(O)C(C(CO)O2)O)cccc3)C(O)=O)[O-];
    CC(=O)NC1C(C(C(OC1Oc2ccccc2c3cc(cc(c3)[N
    +](=O)[O-])C(=O)O)CO)O)O; CC(=O)N[C@@H]1
    [C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cc
    ccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O    		 2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid
    25526
    JCE
    CHEMBL4572807    		 2 C17 H15 N5 InChI=1S/C17H15N5/c18-17-
    10-15(20-21-17)13-5-4-12-
    6-8-22(16(12)9-13)11-14-3
    -1-2-7-19-14/h1-10H,11H2,
    (H3,18,20,21);
    QCOOOKJAGFXTOZ-UHFFFAOYSA-N    		 c1ccnc(c1)Cn2ccc3c2cc(cc3)c4cc(n[nH]4)N;
    Nc1cc([nH]n1)c2ccc3ccn(Cc4ccccn4)c3c2    		 5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-amine
    25527
    JCF
    CHEMBL3916938
    ZINC000263620327    		 1 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c1-6-
    2-3-7-4-8(11(12)15)5-9(14
    )10(7)13-6/h2-5,14H,1H3,(
    H2,12,15);
    CTRBRVRHXAPYCD-UHFFFAOYSA-N    		 Cc1ccc2cc(cc(O)c2n1)C(N)=O; Cc1ccc2cc(cc
    (c2n1)O)C(=O)N; O=C(c1cc(O)c2nc(ccc2c1)C
    )N    		 8-hydroxy-2-methylquinoline-6-carboxamide
    25528
    JCG    		 1 C24 H25 F N2 O6 S InChI=1S/C24H25FN2O6S/c1-
    24(23(29)26-30,34(2,31)32
    )11-13-27-12-10-18(14-22(
    27)28)20-9-8-19(15-21(20)
    25)33-16-17-6-4-3-5-7-17/
    h3-10,12,14-15,30H,11,13,
    16H2,1-2H3,(H,26,29)/t24-
    /m1/s1;
    RPIBMYVEZQVKQW-XMMPIXPASA-N    		 C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3cc
    ccc3)(C(=O)NO)S(=O)(=O)C; C[C](CCN1C=CC(
    =CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S
    ](C)(=O)=O; C[C@@](CCN1C=CC(=CC1=O)c2ccc
    (OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O;
    CC(CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3
    )(C(=O)NO)S(=O)(=O)C; C3(C=C(c2c(F)cc(OC
    c1ccccc1)cc2)C=CN3CCC(C)(S(C)(=O)=O)C(=O
    )NO)=O    		 (2R)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
    25529
    JCH
    CHEMBL4474548    		 2 C19 H18 N4 O InChI=1S/C19H18N4O/c1-24-
    16-6-2-13(3-7-16)12-23-9-
    8-14-4-5-15(10-18(14)23)1
    7-11-19(20)22-21-17/h2-11
    H,12H2,1H3,(H3,20,21,22);
    OQIZQMWQHPDPIM-UHFFFAOYSA-N    		 COc1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)
    N; COc1ccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4
    )cc1    		 3-[1-[(4-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
    25530
    JCI    		 1 C19 H18 N6 O4 S InChI=1S/C19H18N6O4S/c1-3
    -24(2)9-16-21-15(10-30-16
    )19(26)8-13(20-11-19)18-2
    2-17(23-29-18)12-6-4-5-7-
    14(12)25(27)28/h1,4-7,10,
    13,20,26H,8-9,11H2,2H3/t1
    3-,19-/m1/s1;
    MEVOALTZQOOEHC-BFUOFWGJSA-N    		 CN(Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4
    N(=O)=O)O)C#C; CN(Cc1scc(n1)[C@]2(O)CN[C
    @H](C2)c3onc(n3)c4ccccc4[N](=O)=O)C#C; C
    N(Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c
    4ccccc4N(=O)=O)O)C#C; CN(Cc1scc(n1)[C]2(
    O)CN[CH](C2)c3onc(n3)c4ccccc4[N](=O)=O)C
    #C    		 (3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
    25531
    JCJ    		 4 C18 H12 Br N5 O InChI=1S/C18H12BrN5O/c19-
    13-2-1-3-15(12-13)24-16(6
    -10-21-24)18-17(25)7-11-2
    3(22-18)14-4-8-20-9-5-14/
    h1-12H;
    YVZCBIBNWBUADR-UHFFFAOYSA-N    		 c1cc(cc(c1)Br)n2c(ccn2)C3=NN(C=CC3=O)c4c
    cncc4; Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O)
    c4ccncc4; O=C1C=CN(N=C1c1ccnn1c1cc(Br)cc
    c1)c1ccncc1    		 3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one
    25532
    JCK
    CHEMBL4537643    		 2 C24 H24 N6 InChI=1S/C24H24N6/c25-14-
    21-23(27-28-24(21)26)20-8
    -7-19-9-12-30(22(19)13-20
    )16-18-5-3-17(4-6-18)15-2
    9-10-1-2-11-29/h3-9,12-13
    H,1-2,10-11,15-16H2,(H3,2
    6,27,28);
    IWWBYCSSMDZNIG-UHFFFAOYSA-N    		 c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)
    C#N)CN5CCCC5; Nc1[nH]nc(c2ccc3ccn(Cc4ccc
    (CN5CCCC5)cc4)c3c2)c1C#N    		 5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    25533
    JCL
    CHEMBL500082
    DB08016
    ZINC000040976115    		 5 C8 H12 Cl N2 O6 P InChI=1S/C8H12ClN2O6P/c9-
    6-5(7(12)11-8(13)10-6)3-1
    -2-4-17-18(14,15)16/h1-4H
    2,(H2,14,15,16)(H2,10,11,
    12,13);
    DAUATIBSDSXXHA-UHFFFAOYSA-N    		 C(CCOP(=O)(O)O)CC1=C(NC(=O)NC1=O)Cl; ClC
    1=C(C(=O)NC(=O)N1)CCCCOP(=O)(O)O; O[P](O
    )(=O)OCCCCC1=C(Cl)NC(=O)NC1=O    		 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE
    25534
    JCM    		 1 C30 H37 N7 S InChI=1S/C30H37N7S/c1-4-1
    4-37(30-33-26(21-38-30)29
    -32-13-11-28(31)34-29)27-
    20-25(8-5-22(27)2)24-9-6-
    23(7-10-24)12-15-36-18-16
    -35(3)17-19-36/h5-11,13,2
    0-21H,4,12,14-19H2,1-3H3,
    (H2,31,32,34);
    QNERPEQPKFYEGH-UHFFFAOYSA-N    		 CCCN(c1cc(ccc1C)c2ccc(cc2)CCN3CCN(CC3)C)
    c4nc(cs4)c5nccc(n5)N; CCCN(c1scc(n1)c2nc
    cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)c
    c4    		 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-N-propyl-1,3-thiazol-2-amine
    25535
    JCO
    ZINC000010063720    		 1 C16 H22 N2 O3 S InChI=1S/C16H22N2O3S/c1-2
    -18-15-9-8-13(10-12(15)11
    -16(18)19)17-22(20,21)14-
    6-4-3-5-7-14/h8-10,14,17H
    ,2-7,11H2,1H3;
    OTQKWYLWWLILAL-UHFFFAOYSA-N    		 CCN1C(=O)Cc2cc(N[S](=O)(=O)C3CCCCC3)ccc1
    2; CCN1c2ccc(cc2CC1=O)NS(=O)(=O)C3CCCCC3    		 N-(1-ethyl-2-oxidanylidene-3H-indol-5-yl)cyclohexanesulfonamide;
    N-(1-ethyl-2-oxoindolin-5-yl)cyclohexanesulfonamide
    25536
    JCP
    CHEMBL2180403
    ZINC000095579303    		 4 C20 H19 N7 O2 InChI=1S/C20H19N7O2/c1-21
    -19(28)14-6-7-22-10-17(14
    )27-20(29)18-16(25-13-8-2
    3-11-24-9-13)5-4-15(26-18
    )12-2-3-12/h4-12,25H,2-3H
    2,1H3,(H,21,28)(H,27,29);
    QJUBZPIVEQSLKB-UHFFFAOYSA-N    		 CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc
    4cncnc4; CNC(=O)c1ccncc1NC(=O)c2nc(ccc2N
    c3cncnc3)C4CC4; O=C(Nc1cnccc1C(=O)NC)c1n
    c(ccc1Nc1cncnc1)C1CC1    		 6-cyclopropyl-N-[4-(methylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    25537
    JCQ
    CHEMBL4583556    		 6 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-16
    -11-4-2-3-9(5-11)8-17-12(
    15)10-6-13-14-7-10/h2-7H,
    8H2,1H3,(H,13,14);
    FPKSPQNXHHFSNA-UHFFFAOYSA-N    		 COc1cccc(c1)COC(=O)c2c[nH]nc2; COc1cccc(
    COC(=O)c2c[nH]nc2)c1    		 (3-methoxyphenyl)methyl 1~{H}-pyrazole-4-carboxylate
    25538
    JCR
    CHEMBL5169479    		 1 C22 H20 N6 O2 InChI=1S/C22H20N6O2/c1-2-
    27-20-19(21(29)26-22(27)3
    0)28(13-14-8-4-3-5-9-14)1
    8(25-20)12-17-23-15-10-6-
    7-11-16(15)24-17/h3-11H,2
    ,12-13H2,1H3,(H,23,24)(H,
    26,29,30);
    KRRLVHYAVVYHJV-UHFFFAOYSA-N    		 CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5
    ccccc5n4)nc12; CCN1c2c(n(c(n2)Cc3[nH]c4c
    cccc4n3)Cc5ccccc5)C(=O)NC1=O    		 8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione
    25539
    JCT    		 1 C29 H28 N5 O5 Ru S InChI=1S/C24H29N5O4S.C5H5
    .H2O.Ru/c30-21(8-4-3-7-20
    -22-18(14-34-20)26-24(33)
    27-22)29-11-9-28(10-12-29
    )19-13-17(23(31)32)25-16-
    6-2-1-5-15(16)19;1-2-4-5-
    3-1;;/h1-2,5-6,13,18,20,2
    2H,3-4,7-12,14H2,(H,31,32
    )(H2,26,27,33);1-5H;1H2;/
    q;;;+2/p-2/t18-,20-,22-;;
    ;/m0.../s1;
    CQAGRAKHOFYKGA-XRCFJZOASA-L    		 c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C]4[
    C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(=O)C
    CCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2; O.[R
    u]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[C@@H]3S
    C[C@@H]4NC(=O)N[C@H]34)c5ccccc5n1.C6CCCC
    6; c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C
    ]4[C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(=
    O)CCCCC1C2C(CS1)NC(=O)N2; O.[Ru]OC(=O)c1
    cc(N2CCN(CC2)C(=O)CCCC[CH]3SC[CH]4NC(=O)
    N[CH]34)c5ccccc5n1.C6CCCC6    		 biotinylated ruthenium cyclopentadienide
    25540
    JCU    		 4 C11 H13 N3 InChI=1S/C11H13N3/c1-13-7
    -9-4-2-3-8-5-6-14(10(8)9)
    11(13)12/h2-4,12H,5-7H2,1
    H3/b12-11-;
    QHQIGFVXRSNTKN-QXMHVHEDSA-N    		 CN1Cc2cccc3CCN(C1=N)c23; [H]/N=C\1/N(Cc2
    cccc3c2N1CC3)C; CN1Cc2cccc3c2N(C1=N)CC3    		 10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine
    25541
    JCV    		 71 C98 H193 O19 P InChI=1S/C98H193O19P/c1-7
    0-29-17-33-74(5)41-25-49-
    82(13)57-61-110-66-86(68-
    114-98-96(107)90(101)89(1
    00)88(65-99)116-98)112-63
    -59-84(15)51-27-43-76(7)3
    5-19-31-72(3)39-23-47-80(
    11)55-56-81(12)48-24-40-7
    3(4)32-20-36-77(8)44-28-5
    2-85(16)60-64-113-87(69-1
    15-118(108,109)117-97-94(
    105)92(103)91(102)93(104)
    95(97)106)67-111-62-58-83
    (14)50-26-42-75(6)34-18-3
    0-71(2)38-22-46-79(10)54-
    53-78(9)45-21-37-70/h70-1
    07H,17-69H2,1-16H3,(H,108
    ,109)/t70-,71-,72-,73-,74
    +,75+,76+,77+,78-,79-,80-
    ,81-,82+,83+,84+,85+,86-,
    87-,88+,89+,90-,91-,92-,9
    3+,94+,95+,96+,97-,98+/m0
    /s1;
    JZJZIEMIUITWCY-BEAKYOBHSA-N    		 C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C
    )CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO
    C[C@@H](CO[P](O)(=O)O[C@H]2[C@H](O)[C@@H
    ](O)[C@H](O)[C@@H](O)[C@H]2O)OCC[C@H](C)
    CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H
    ](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)
    CCO[C@@H](COCC[C@H](C)CCC1)CO[C@@H]3O[C@
    H](CO)[C@@H](O)[C@H](O)[C@H]3O; CC1CCCC(
    CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC(
    CCCC(CCCC(CCOC(COCCC(CCCC(CCCC(CCCC(CCC(
    CCC1)C)C)C)C)C)COP(=O)(O)OC2C(C(C(C(C2O)
    O)O)O)O)C)C)C)C)C)C)C)C)COC3C(C(C(C(O3)C
    O)O)O)O)C)C; C[C@H]1CCC[C@H](CCC[C@H](CC
    OC[C@H](OCC[C@@H](CCC[C@@H](CCC[C@@H](CC
    C[C@@H](CC[C@H](CCC[C@H](CCC[C@H](CCC[C@
    H](CCO[C@@H](COCC[C@@H](CCC[C@@H](CCC[C@
    @H](CCC[C@@H](CC[C@H](CCC1)C)C)C)C)C)COP
    (=O)(O)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O
    )O)O)O)C)C)C)C)C)C)C)C)CO[C@H]3[C@@H]([C
    @H]([C@@H]([C@H](O3)CO)O)O)O)C)C; C[CH]1
    CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)C
    CC[CH](C)CCC[CH](C)CCOC[CH](CO[P](O)(=O)
    O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O
    )OCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C
    )CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)
    CCO[CH](COCC[CH](C)CCC1)CO[CH]3O[CH](CO)
    [CH](O)[CH](O)[CH]3O    		 [(2~{S},7~{R},11~{R},15~{S},19~{S},22~{S},26~{S},30~{R},34~{R},39~{S},43~{R},47~{R},51~{S},55~{S},58~{S},62~{S},66~{R},70~{R})-39-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methyl [(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] hydrogen phosphate
    25542
    JCW    		 20 C17 H17 F N4 O InChI=1S/C17H17FN4O/c18-1
    6-13(15-6-9(17(19)23)3-4-
    20-15)5-10(8-21-16)12-7-1
    1-1-2-14(12)22-11/h3-6,8,
    11-12,14,22H,1-2,7H2,(H2,
    19,23)/t11-,12+,14+/m0/s1;
    FQBYLVVJPBRDCG-OUCADQQQSA-N    		 NC(=O)c1ccnc(c1)c2cc(cnc2F)[C@H]3C[C@@H]
    4CC[C@H]3N4; c1cnc(cc1C(=O)N)c2cc(cnc2F)
    C3CC4CCC3N4; c1cnc(cc1C(=O)N)c2cc(cnc2F)
    [C@H]3C[C@@H]4CC[C@H]3N4; NC(=O)c1ccnc(c
    1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4    		 2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide
    25543
    JCX
    ZINC000000406112    		 2 C10 H13 N O2 InChI=1S/C10H13NO2/c1-7(9
    (11)10(12)13)8-5-3-2-4-6-
    8/h2-7,9H,11H2,1H3,(H,12,
    13)/t7-,9+/m1/s1;
    IRZQDMYEJPNDEN-APPZFPTMSA-N    		 CC(c1ccccc1)C(C(=O)O)N; C[C@H](c1ccccc1)
    [C@@H](C(=O)O)N; C[C@@H]([C@H](N)C(O)=O)
    c1ccccc1; C[CH]([CH](N)C(O)=O)c1ccccc1    		 (2S,3R)-2-azanyl-3-phenyl-butanoic acid
    25544
    JCY    		 6 C25 H30 F N5 O InChI=1S/C25H30FN5O/c1-16
    -20(17(2)30(5)27-16)11-12
    -32-25-14-19(26)8-9-21(25
    )18-7-10-24-22(13-18)23(1
    5-29(3)4)28-31(24)6/h7-10
    ,13-14H,11-12,15H2,1-6H3;
    YEOAAQMCKFJWKF-UHFFFAOYSA-N    		 CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)cc3OCCc4
    c(C)nn(C)c4C; Cc1c(c(n(n1)C)C)CCOc2cc(cc
    c2c3ccc4c(c3)c(nn4C)CN(C)C)F; c1c4c(cc(c
    1)c2c(cc(cc2)F)OCCc3c(n(C)nc3C)C)c(CN(C)
    C)nn4C    		 1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine
    25545
    JCZ
    CHEMBL4475938    		 2 C11 H10 N4 InChI=1S/C11H10N4/c12-11-
    6-10(14-15-11)8-2-1-7-3-4
    -13-9(7)5-8/h1-6,13H,(H3,
    12,14,15);
    WGNBSWSUVHVDSW-UHFFFAOYSA-N    		 c1cc(cc2c1cc[nH]2)c3cc([nH]n3)N; Nc1[nH]
    nc(c1)c2ccc3cc[nH]c3c2    		 3-(1~{H}-indol-6-yl)-1~{H}-pyrazol-5-amine
    25546
    JD1
    CHEMBL2088338
    ZINC000084742447    		 1 C15 H20 N2 O7 P2 InChI=1S/C15H20N2O7P2/c1-
    10(2)24-14-5-3-11(4-6-14)
    12-7-13(9-16-8-12)17-15(2
    5(18,19)20)26(21,22)23/h3
    -10,15,17H,1-2H3,(H2,18,1
    9,20)(H2,21,22,23);
    AEYMCQCOKHXTEC-UHFFFAOYSA-N    		 O=P(O)(O)C(Nc1cc(cnc1)c2ccc(OC(C)C)cc2)P
    (=O)(O)O; CC(C)Oc1ccc(cc1)c2cc(cnc2)NC(P
    (=O)(O)O)P(=O)(O)O; CC(C)Oc1ccc(cc1)c2cn
    cc(NC([P](O)(O)=O)[P](O)(O)=O)c2    		 [({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
    25547
    JD2
    CHEMBL4454013    		 2 C18 H14 N6 InChI=1S/C18H14N6/c19-10-
    15-17(22-23-18(15)20)13-5
    -4-12-6-8-24(16(12)9-13)1
    1-14-3-1-2-7-21-14/h1-9H,
    11H2,(H3,20,22,23);
    OGAVRMBWGWENPE-UHFFFAOYSA-N    		 Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N
    ; c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4
    )N)C#N    		 5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    25548
    JD3
    ZINC000001601575    		 1 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-7(
    11(13)12(15)16)9-6-14-10-
    5-3-2-4-8(9)10/h2-7,11,14
    H,13H2,1H3,(H,15,16)/t7-,
    11+/m1/s1;
    CZSQAYAIWDEOSA-HQJQHLMTSA-N    		 CC(c1c[nH]c2c1cccc2)C(C(=O)O)N; C[C@H](c
    1c[nH]c2c1cccc2)[C@@H](C(=O)O)N; C[C@@H]
    ([C@H](N)C(O)=O)c1c[nH]c2ccccc12; C[CH](
    [CH](N)C(O)=O)c1c[nH]c2ccccc12    		 (2S,3R)-2-azanyl-3-(1H-indol-3-yl)butanoic acid
    25549
    JD5
    CHEMBL2088339
    ZINC000084739116    		 3 C15 H18 N2 O7 P2 InChI=1S/C15H18N2O7P2/c18
    -25(19,20)15(26(21,22)23)
    17-12-7-11(8-16-9-12)10-1
    -3-13(4-2-10)24-14-5-6-14
    /h1-4,7-9,14-15,17H,5-6H2
    ,(H2,18,19,20)(H2,21,22,2
    3);
    QCLQOQRSHDMFKS-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)
    O)OC3CC3; O[P](O)(=O)C(Nc1cncc(c1)c2ccc(
    OC3CC3)cc2)[P](O)(O)=O; O=P(O)(O)C(Nc1cc
    (cnc1)c3ccc(OC2CC2)cc3)P(=O)(O)O    		 [({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
    25550
    JD6
    CHEMBL4548867
    ZINC000000169546    		 4 C10 H11 N3 InChI=1S/C10H11N3/c1-6-7(
    2)13-10-5-8(11)3-4-9(10)1
    2-6/h3-5H,11H2,1-2H3;
    QBZGAULXCVZXFL-UHFFFAOYSA-N    		 Nc1cc2nc(C)c(C)nc2cc1; Cc1c(nc2cc(ccc2n1
    )N)C; Cc1nc2ccc(N)cc2nc1C    		 2,3-dimethylquinoxalin-6-amine
    25551
    JD7
    CHEMBL31215
    ZINC000000006398    		 2 C14 H13 N3 InChI=1S/C14H13N3/c15-8-1
    1-4-6-12(7-5-11)14-3-1-2-
    13-9-16-10-17(13)14/h4-7,
    9-10,14H,1-3H2/t14-/m0/s1;
    CLPFFLWZZBQMAO-AWEZNQCLSA-N    		 c1cc(ccc1C#N)C2CCCc3n2cnc3; c1cc(ccc1C#N
    )[C@@H]2CCCc3n2cnc3; C1Cc3n(C(C1)c2ccc(c
    c2)C#N)cnc3; N#Cc1ccc(cc1)[C@@H]2CCCc3cn
    cn23; N#Cc1ccc(cc1)[CH]2CCCc3cncn23    		 4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile;
    fadrozole
    25552
    JD8    		 2 C19 H22 N6 InChI=1S/C19H22N6/c1-24-8
    -3-2-4-15(24)12-25-9-7-13
    -5-6-14(10-17(13)25)18-16
    (11-20)19(21)23-22-18/h5-
    7,9-10,15H,2-4,8,12H2,1H3
    ,(H3,21,22,23)/t15-/m1/s1;
    SXMWJVDDIHQQEA-OAHLLOKOSA-N    		 CN1CCCCC1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)
    C#N; CN1CCCC[CH]1Cn2ccc3ccc(cc23)c4n[nH]
    c(N)c4C#N; CN1CCCC[C@@H]1Cn2ccc3ccc(cc23
    )c4n[nH]c(N)c4C#N; CN1CCCC[C@@H]1Cn2ccc3
    c2cc(cc3)c4c(c([nH]n4)N)C#N    		 5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    25553
    JD9    		 2 C29 H28 O10 InChI=1S/C29H28O10/c1-10(
    30)6-12-18-19-13(7-11(2)3
    1)29(39-5)27(36)22-16(34)
    9-17(37-3)23(25(19)22)20-
    14(32)8-15(33)21(24(18)20
    )26(35)28(12)38-4/h8-11,3
    0-34H,6-7H2,1-5H3/t10-,11
    -/m1/s1;
    SZXDWEFJNLPCTA-GHMZBOCLSA-N    		 CC(CC1=C(C(=O)c2c(cc(c3c2c1c4c5c3c(cc(c5
    C(=O)C(=C4CC(C)O)OC)O)OC)O)O)OC)O; COc1c
    c(O)c2C(=O)C(=C(C[C@@H](C)O)c3c4C(=C(OC)
    C(=O)c5c(O)cc(O)c(c1c23)c45)C[C@@H](C)O)
    OC; C[C@H](CC1=C(C(=O)c2c(cc(c3c2c1c4c5c
    3c(cc(c5C(=O)C(=C4C[C@@H](C)O)OC)O)OC)O)
    O)OC)O; COc1cc(O)c2C(=O)C(=C(C[CH](C)O)c
    3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C
    [CH](C)O)OC    		 2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2R)-2-oxidanylpropyl]perylene-3,10-dione
    25554
    JDA
    CHEMBL3182437
    ZINC000098023188    		 3 C23 H24 N6 InChI=1S/C23H24N6/c1-16(2
    )20-6-4-5-7-21(20)23-24-1
    4-17(3)22(27-23)25-15-18-
    8-10-19(11-9-18)29-13-12-
    26-28-29/h4-14,16H,15H2,1
    -3H3,(H,24,25,27);
    VUIRVWPJNKZOSS-UHFFFAOYSA-N    		 CC(C)c1ccccc1c2ncc(C)c(NCc3ccc(cc3)n4ccn
    n4)n2; Cc1cnc(nc1NCc2ccc(cc2)n3ccnn3)c4c
    cccc4C(C)C    		 5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
    25555
    JDB
    CHEMBL3991216
    ZINC000098209040    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -13-6-5-11-4-2-10(8-12(11
    )9-13)3-7-14-15(17(22)23)
    19-18(24)20-16(14)21/h2,4
    -6,8-9H,3,7H2,1H3,(H,22,2
    3)(H2,19,20,21,24);
    BIZXBPHEWFJZCA-UHFFFAOYSA-N    		 COc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C(=
    O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cc(
    OC)ccc2cc3; COc1ccc2ccc(CCC3=C(NC(=O)NC3
    =O)C(O)=O)cc2c1    		 5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    25556
    JDC
    CHEMBL415247
    ZINC000003940643    		 6 C28 H39 N3 O3 InChI=1S/C28H39N3O3/c1-18
    (2)26(30-27(34)25-13-20-8
    -9-24(33)12-21(20)15-29-2
    5)17-31-11-10-28(4,19(3)1
    6-31)22-6-5-7-23(32)14-22
    /h5-9,12,14,18-19,25-26,2
    9,32-33H,10-11,13,15-17H2
    ,1-4H3,(H,30,34)/t19-,25+
    ,26+,28+/m0/s1;
    ZLVXBBHTMQJRSX-VMGNSXQWSA-N    		 CC1CN(CCC1(C)c2cccc(c2)O)CC(C(C)C)NC(=O)
    C3Cc4ccc(cc4CN3)O; C[C@H]1CN(CC[C@@]1(C)
    c2cccc(c2)O)C[C@H](C(C)C)NC(=O)[C@H]3Cc4
    ccc(cc4CN3)O; O=C(NC(CN2CCC(c1cccc(O)c1)
    (C(C2)C)C)C(C)C)C4NCc3cc(O)ccc3C4; CC(C)
    [CH](CN1CC[C](C)([CH](C)C1)c2cccc(O)c2)N
    C(=O)[CH]3Cc4ccc(O)cc4CN3; CC(C)[C@@H](C
    N1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=
    O)[C@H]3Cc4ccc(O)cc4CN3    		 (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
    25557
    JDD
    CHEMBL4163218
    ZINC000584905575    		 1 C24 H28 N6 O2 InChI=1S/C24H28N6O2/c1-25
    -23(31)18-29(20-10-15-28(
    16-11-20)22-5-2-3-12-26-2
    2)24(32)17-19-6-8-21(9-7-
    19)30-14-4-13-27-30/h2-9,
    12-14,20H,10-11,15-18H2,1
    H3,(H,25,31);
    YEXLLXYWKQMRML-UHFFFAOYSA-N    		 CNC(=O)CN(C1CCN(CC1)c2ccccn2)C(=O)Cc3ccc
    (cc3)n4cccn4    		 N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide
    25558
    JDE
    CHEMBL4447182    		 2 C17 H15 N3 O3 InChI=1S/C17H15N3O3/c1-22
    -16-6-12(11-23-17(21)15-9
    -19-20-10-15)5-14(7-16)13
    -3-2-4-18-8-13/h2-10H,11H
    2,1H3,(H,19,20);
    JWEGKKOSKAIWMV-UHFFFAOYSA-N    		 COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3;
    COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3    		 (3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate
    25559
    JDF
    ZINC000140302291    		 1 C26 H40 O8 InChI=1S/C26H40O8/c1-14-1
    1-25-9-5-16-23(2,17(25)6-
    10-26(14,32)13-25)7-4-8-2
    4(16,3)22(31)34-21-20(30)
    19(29)18(28)15(12-27)33-2
    1/h15-21,27-30,32H,1,4-13
    H2,2-3H3/t15-,16+,17+,18-
    ,19+,20-,21+,23-,24-,25-,
    26+/m1/s1;
    OQPOFZJZPYRNFF-CULFPKEHSA-N    		 C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[
    C@](O)(CC[C@@H]23)C4)C(=O)O[C@@H]5O[C@H]
    (CO)[C@@H](O)[C@H](O)[C@H]5O; C[C]12CCC[
    C](C)([CH]1CC[C]34CC(=C)[C](O)(CC[CH]23)
    C4)C(=O)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH
    ]5O; C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H
    ]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O[C@H]5[C
    @@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O; CC1
    2CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O
    )OC5C(C(C(C(O5)CO)O)O)O    		 steviol-19-o-glucoside
    25560
    JDG
    CHEMBL4454542    		 7 C31 H49 N5 O2 InChI=1S/C31H49N5O2/c1-23
    (2)36-17-12-25(13-18-36)3
    3-31-26-20-29(37-3)30(38-
    19-9-16-35-14-7-8-15-35)2
    1-27(26)34-28(22-32-31)24
    -10-5-4-6-11-24/h20-21,23
    -25H,4-19,22H2,1-3H3,(H,3
    2,33);
    CEYUGMZUIYBLTQ-UHFFFAOYSA-N    		 COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC
    4)NC5CCN(CC5)C(C)C; C1N(CCC1)CCCOc5c(cc2
    c(N=C(CN=C2NC3CCN(CC3)C(C)C)C4CCCCC4)c5)
    OC; CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3
    )OCCCN4CCCC4)OC)C5CCCCC5    		 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine
    25561
    JDH
    CHEMBL4457380    		 2 C25 H27 N7 InChI=1S/C25H27N7/c1-30-1
    0-12-31(13-11-30)16-18-2-
    4-19(5-3-18)17-32-9-8-20-
    6-7-21(14-23(20)32)24-22(
    15-26)25(27)29-28-24/h2-9
    ,14H,10-13,16-17H2,1H3,(H
    3,27,28,29);
    DTFOFBCTICVEIL-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5
    c(c([nH]n5)N)C#N; CN1CCN(CC1)Cc2ccc(Cn3c
    cc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2    		 5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    25562
    JDJ    		 1 C30 H54 O9 InChI=1S/C30H54O9/c1-29(2
    ,3)26-30(4,5)27-6-8-28(9-
    7-27)39-25-24-38-23-22-37
    -21-20-36-19-18-35-17-16-
    34-15-14-33-13-12-32-11-1
    0-31/h6-9,31H,10-26H2,1-5
    H3;
    OJLRAIOADFIRJN-UHFFFAOYSA-N    		 CC(CC(C)(c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCC
    OCCO)C)(C)C; CC(C)(C)CC(C)(C)c1ccc(cc1)O
    CCOCCOCCOCCOCCOCCOCCOCCO; CC(C)(C)CC(C)(
    C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1    		 23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol;
    Anapoe-X-114
    25563
    JDK
    CHEMBL4459768    		 2 C24 H27 N5 InChI=1S/C24H27N5/c25-24-
    15-22(26-27-24)21-9-8-20-
    10-13-29(23(20)14-21)17-1
    9-6-4-18(5-7-19)16-28-11-
    2-1-3-12-28/h4-10,13-15H,
    1-3,11-12,16-17H2,(H3,25,
    26,27);
    VDYQWEHGAZCAGH-UHFFFAOYSA-N    		 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCCC5)
    cc4)c3c2; c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc(
    [nH]n4)N)CN5CCCCC5    		 3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
    25564
    JDL    		 4 C11 H12 F N3 InChI=1S/C11H12FN3/c1-14-
    6-8-5-9(12)4-7-2-3-15(10(
    7)8)11(14)13/h4-5,13H,2-3
    ,6H2,1H3/b13-11-;
    FHPIUPDPCMWKJY-QBFSEMIESA-N    		 CN1Cc2cc(cc3c2N(C1=N)CC3)F; CN1Cc2cc(F)c
    c3CCN(C1=N)c23; [H]/N=C\1/N(Cc2cc(cc3c2N
    1CC3)F)C    		 6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine
    25565
    JDM
    CHEMBL3990421
    ZINC000098209041    		 2 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c17-7
    -9-4-2-1-3-8(9)5-6-10-11(
    13(19)20)15-14(21)16-12(1
    0)18/h1-4,17H,5-7H2,(H,19
    ,20)(H2,15,16,18,21);
    MDVINTUDORARNK-UHFFFAOYSA-N    		 c1ccc(c(c1)CCC2=C(NC(=O)NC2=O)C(=O)O)CO;
    OCc1ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O; O=
    C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2CO    		 5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    25566
    JDN
    CHEMBL342460
    ZINC000169743260    		 1 C8 H8 B N O2 InChI=1S/C8H8BNO2/c11-9(1
    2)7-1-2-8-6(5-7)3-4-10-8/
    h1-5,10-12H;
    VHADYSUJZAPXOW-UHFFFAOYSA-N    		 B(c1ccc2c(c1)cc[nH]2)(O)O; OB(O)c1ccc2[n
    H]ccc2c1    		 1~{H}-indol-5-ylboronic acid
    25567
    JDO
    CHEMBL3286747    		 1 C50 H80 O28 InChI=1S/C50H80O28/c1-18-
    11-49-9-5-24-47(2,7-4-8-4
    8(24,3)46(68)77-44-39(34(
    64)29(59)22(15-54)72-44)7
    5-42-36(66)32(62)27(57)20
    (13-52)70-42)25(49)6-10-5
    0(18,17-49)78-45-40(76-43
    -37(67)33(63)28(58)21(14-
    53)71-43)38(30(60)23(16-5
    5)73-45)74-41-35(65)31(61
    )26(56)19(12-51)69-41/h19
    -45,51-67H,1,4-17H2,2-3H3
    /t19-,20-,21-,22-,23-,24+
    ,25+,26-,27-,28-,29-,30-,
    31+,32+,33+,34+,35-,36-,3
    7-,38+,39-,40-,41+,42+,43
    +,44+,45+,47-,48-,49-,50+
    /m1/s1;
    RPYRMTHVSUWHSV-CUZJHZIBSA-N    		 C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[
    C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@
    @H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]6O)[C@H]5O[C@@H]7O[C@H](CO)[
    C@@H](O)[C@H](O)[C@H]7O)C(=O)O[C@@H]8O[C
    @H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[
    C@H](CO)[C@@H](O)[C@H](O)[C@H]9O; C[C@@]
    12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3
    )(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@
    H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C
    @H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@
    H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@
    H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[
    C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O; CC
    12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C
    (C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C
    (C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)C
    O)O)O)OC9C(C(C(C(O9)CO)O)O)O; C[C]12CCC[
    C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4
    )O[CH]5O[CH](CO)[CH](O)[CH](O[CH]6O[CH](
    CO)[CH](O)[CH](O)[CH]6O)[CH]5O[CH]7O[CH]
    (CO)[CH](O)[CH](O)[CH]7O)C(=O)O[CH]8O[CH
    ](CO)[CH](O)[CH](O)[CH]8O[CH]9O[CH](CO)[
    CH](O)[CH](O)[CH]9O    		 rebaudioside D
    25568
    JDP
    CHEMBL3747513
    DB16874
    ZINC000208076131    		 36 C24 H23 N5 O2 InChI=1S/C24H23N5O2/c1-15
    -12-18-17(22(25)30)8-5-9-
    21(18)29(15)24-27-20-10-1
    1-31-14-19(20)23(28-24)26
    -13-16-6-3-2-4-7-16/h2-9,
    12H,10-11,13-14H2,1H3,(H2
    ,25,30)(H,26,27,28);
    RDALZZCKQFLGJP-UHFFFAOYSA-N    		 c5cccc(CNc3nc(n2c1cccc(C(=O)N)c1cc2C)nc4
    c3COCC4)c5; Cc1cc2c(cccc2C(N)=O)n1c3nc4C
    COCc4c(NCc5ccccc5)n3; Cc1cc2c(cccc2n1c3n
    c4c(c(n3)NCc5ccccc5)COCC4)C(=O)N    		 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
    25569
    JDQ
    CHEMBL4537315    		 2 C18 H16 N4 InChI=1S/C18H16N4/c19-18-
    11-16(20-21-18)15-7-6-14-
    8-9-22(17(14)10-15)12-13-
    4-2-1-3-5-13/h1-11H,12H2,
    (H3,19,20,21);
    IXGUTMYAJBKSPV-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N;
    Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4)c3c2    		 3-[1-(phenylmethyl)indol-6-yl]-1~{H}-pyrazol-5-amine
    25570
    JDR
    CHEMBL1233735
    ZINC000058649837    		 1 C13 H13 Cl N4 O3 S2 InChI=1S/C13H13ClN4O3S2/c
    1-22-13-17-11(14)10(7-19)
    12(18-13)16-6-8-2-4-9(5-3
    -8)23(15,20)21/h2-5,7H,6H
    2,1H3,(H2,15,20,21)(H,16,
    17,18);
    NPWLBLGDDVPXFE-UHFFFAOYSA-N    		 CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)[S](N)(=O)
    =O)n1; O=S(=O)(N)c1ccc(cc1)CNc2nc(SC)nc(
    Cl)c2C=O; CSc1nc(c(c(n1)Cl)C=O)NCc2ccc(c
    c2)S(=O)(=O)N    		 4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide;
    4-{[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]methyl}benzenesulfonamide
    25571
    JDS    		 2 C23 H25 Cl N4 O2 InChI=1S/C23H25ClN4O2/c24
    -15-8-10-20-18(13-15)23(1
    7-6-1-2-7-19(17)28-20)25-
    12-4-3-5-16-9-11-22(29)21
    (27-16)14-26-30/h8-11,13-
    14,29-30H,1-7,12H2,(H,25,
    28)/b26-14-;
    AEGVBHAVNJPGMI-WGARJPEWSA-N    		 ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)c
    cc1O; O\N=C/c1nc(CCCCNc2c3CCCCc3nc4ccc(C
    l)cc24)ccc1O; c1cc2c(cc1Cl)c(c3c(n2)CCCC
    3)NCCCCc4ccc(c(n4)/C=N\O)O; c1cc2c(cc1Cl
    )c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)C=NO)O    		 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol
    25572
    JDT    		 0 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c1-2
    -6-4-13(11(16)12-10(6)15)
    9-3-7(14)8(21-9)5-20-22(1
    7,18)19/h4,7-9,14H,2-3,5H
    2,1H3,(H,12,15,16)(H2,17,
    18,19)/t7-,8+,9+/m0/s1;
    PKJQLAZOOFOCPH-DJLDLDEBSA-N    		 CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O
    2)COP(=O)(O)O)O; CCC1=CN([C@H]2C[C@H](O)
    [C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O; O=P(
    O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)CC)CC2O;
    CCC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)
    O2)C(=O)NC1=O; CCC1=CN(C(=O)NC1=O)C2CC(C
    (O2)COP(=O)(O)O)O    		 2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate)
    25573
    JDU    		 2 C22 H19 N5 O3 InChI=1S/C22H19N5O3/c1-15
    -19(26-21(30-15)16-6-3-2-
    4-7-16)9-11-27-10-5-8-18(
    22(27)29)20(28)25-17-12-2
    3-14-24-13-17/h2-8,10,12-
    14H,9,11H2,1H3,(H,25,28);
    PWKJVHWKTQIQLJ-UHFFFAOYSA-N    		 Cc1oc(nc1CCN2C=CC=C(C(=O)Nc3cncnc3)C2=O)
    c4ccccc4; O=C(Nc1cncnc1)C1=CC=CN(CCc2nc(
    oc2C)c2ccccc2)C1=O; Cc1c(nc(o1)c2ccccc2)
    CCN3C=CC=C(C3=O)C(=O)Nc4cncnc4    		 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-2-oxo-N-(pyrimidin-5-yl)-1,2-dihydropyridine-3-carboxamide
    25574
    JDV    		 3 C33 H41 F N4 O7 S2 InChI=1S/C33H41FN4O7S2/c1
    -18(2)14-38(47(41,42)23-9
    -10-26-29(13-23)46-32(36-
    26)35-22-7-8-22)15-28(39)
    27(11-19-3-5-21(34)6-4-19
    )37-33(40)45-30-20-12-24-
    25(30)17-44-31(24)43-16-2
    0/h3-6,9-10,13,18,20,22,2
    4-25,27-28,30-31,39H,7-8,
    11-12,14-17H2,1-2H3,(H,35
    ,36)(H,37,40)/t20-,24-,25
    -,27+,28-,30+,31+/m1/s1;
    VBIMXFCGAZTEQB-LZEUUTFHSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)F)NC(=O)
    O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3
    )O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(
    C)CN(C[CH](O)[CH](Cc1ccc(F)cc1)NC(=O)O[C
    H]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O
    )c5ccc6nc(NC7CC7)sc6c5; CC(C)CN(CC(C(Cc1
    ccc(cc1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O
    )(=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(C)CN(C[
    C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2
    [C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(
    =O)c5ccc6nc(NC7CC7)sc6c5; C21OCC3C(C(CO1
    )C2C3)OC(NC(C(CN(CC(C)C)S(c4cc5c(cc4)nc(
    s5)NC6CC6)(=O)=O)O)Cc7ccc(F)cc7)=O    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
    25575
    JDW
    CHEMBL134361
    ZINC000027419987    		 1 C23 H24 N2 InChI=1S/C23H24N2/c1-3-24
    -20(15-13-18-9-5-7-11-22(
    18)24)17-21-16-14-19-10-6
    -8-12-23(19)25(21)4-2/h5-
    16H,3-4,17H2,1-2H3/q+2;
    LVEPVOGKAJXFDF-UHFFFAOYSA-N    		 CC[n+]1c(ccc2c1cccc2)Cc3ccc4ccccc4[n+]3C
    C; CC[n+]1c(Cc2ccc3ccccc3[n+]2CC)ccc4ccc
    cc14    		 1-ethyl-2-[(1-ethylquinolin-2-yl)methyl]quinoline
    25576
    JDX
    ZINC000095921394    		 4 C26 H28 N2 O5 InChI=1S/C26H28N2O5/c1-28
    (17-20-8-6-10-23(33-3)24(
    20)26(30)31)16-19-7-4-5-9
    -22(19)25(29)27-15-18-11-
    13-21(32-2)14-12-18/h4-14
    H,15-17H2,1-3H3,(H,27,29)
    (H,30,31);
    OZXTYFPVKCOLRF-UHFFFAOYSA-N    		 CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3cccc(
    c3C(=O)O)OC; COc1ccc(CNC(=O)c2ccccc2CN(C
    )Cc3cccc(OC)c3C(O)=O)cc1; O=C(NCc1ccc(OC
    )cc1)c2ccccc2CN(C)Cc3cccc(OC)c3C(=O)O    		 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid
    25577
    JDY    		 3 C33 H41 F N4 O7 S2 InChI=1S/C33H41FN4O7S2/c1
    -18(2)14-38(47(41,42)23-8
    -9-26-29(13-23)46-32(36-2
    6)35-22-6-7-22)15-28(39)2
    7(11-19-4-3-5-21(34)10-19
    )37-33(40)45-30-20-12-24-
    25(30)17-44-31(24)43-16-2
    0/h3-5,8-10,13,18,20,22,2
    4-25,27-28,30-31,39H,6-7,
    11-12,14-17H2,1-2H3,(H,35
    ,36)(H,37,40)/t20-,24-,25
    -,27+,28-,30+,31+/m1/s1;
    JQZKWUOMGKUWLH-LZEUUTFHSA-N    		 CC(C)CN(C[CH](O)[CH](Cc1cccc(F)c1)NC(=O)
    O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)
    (=O)c5ccc6nc(NC7CC7)sc6c5; CC(C)CN(C[C@@
    H](O)[C@H](Cc1cccc(F)c1)NC(=O)O[C@H]2[C@
    H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)
    c5ccc6nc(NC7CC7)sc6c5; CC(C)CN(CC(C(Cc1c
    ccc(c1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)
    (=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(C)CN(C[C
    @H]([C@H](Cc1cccc(c1)F)NC(=O)O[C@H]2[C@@
    H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O
    )c5ccc6c(c5)sc(n6)NC7CC7; C21OCC3C(C(CO1
    )C2C3)OC(NC(C(CN(CC(C)C)S(c4cc5c(cc4)nc(
    s5)NC6CC6)(=O)=O)O)Cc7cccc(c7)F)=O    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
    25578
    JE0
    CHEMBL5200009    		 1 C14 H14 Cl N3 O2 InChI=1S/C14H14ClN3O2/c1-
    7(12-13(19)18-14(16-2)20-
    12)8-6-17-10-5-3-4-9(15)1
    1(8)10/h3-7,12,17H,1-2H3,
    (H,16,18,19)/t7-,12+/m1/s
    1;
    YMXVJMTTWGZCKW-KRTXAFLBSA-N    		 CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(
    Cl)c23; CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c
    [nH]c3cccc(Cl)c23; C[C@H](c1c[nH]c2c1c(c
    cc2)Cl)[C@H]3C(=O)N=C(O3)NC; CC(c1c[nH]c
    2c1c(ccc2)Cl)C3C(=O)N=C(O3)NC    		 (5S)-5-[(1R)-1-(4-chloranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
    25579
    JE1
    CHEMBL4523033    		 2 C17 H20 F3 N5 O S InChI=1S/C17H20F3N5OS/c1-
    16(10-21)4-7-25(8-5-16)15
    -23-9-12(14(26)24-15)27-1
    1-3-2-6-22-13(11)17(18,19
    )20/h2-3,6,9H,4-5,7-8,10,
    21H2,1H3,(H,23,24,26);
    OWJVXNYVTUXGIY-UHFFFAOYSA-N    		 C2(C(Sc1c(C(F)(F)F)nccc1)=CN=C(N2)N3CCC(
    CN)(C)CC3)=O; CC1(CN)CCN(CC1)C2=NC=C(Sc3
    cccnc3C(F)(F)F)C(=O)N2; CC1(CCN(CC1)C2=N
    C=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN    		 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one
    25580
    JE2
    CHEMBL300891
    DB02668    		 8 C32 H37 N3 O5 S InChI=1S/C32H37N3O5S/c1-2
    0-11-8-9-14-23(20)18-33-3
    0(39)28-32(3,4)41-19-35(2
    8)31(40)27(37)25(17-22-12
    -6-5-7-13-22)34-29(38)24-
    15-10-16-26(36)21(24)2/h5
    -16,25,27-28,36-37H,17-19
    H2,1-4H3,(H,33,39)(H,34,3
    8)/t25-,27-,28+/m0/s1;
    CUFQBQOBLVLKRF-RZDMPUFOSA-N    		 Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)C(=O)[C
    @@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4
    C; Cc1ccccc1CNC(=O)[C@@H]2C(SCN2C(=O)[C@
    H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)
    (C)C; Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)C(
    =O)[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)
    c4C; Cc1ccccc1CNC(=O)C2C(SCN2C(=O)C(C(Cc
    3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C; O=C(N
    Cc1ccccc1C)C4N(C(=O)C(O)C(NC(=O)c2cccc(O
    )c2C)Cc3ccccc3)CSC4(C)C    		 (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide;
    JE-2147;
    AG1776;
    KNI-764
    25581
    JE3
    CHEMBL5197708    		 1 C14 H14 F N3 O2 InChI=1S/C14H14FN3O2/c1-7
    (12-13(19)18-14(16-2)20-1
    2)8-6-17-10-5-3-4-9(15)11
    (8)10/h3-7,12,17H,1-2H3,(
    H,16,18,19)/t7-,12+/m1/s1;
    RPLLAXTXYOESKS-KRTXAFLBSA-N    		 CC(c1c[nH]c2c1c(ccc2)F)C3C(=O)N=C(O3)NC;
    CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc
    (F)c23; CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c
    [nH]c3cccc(F)c23; C[C@H](c1c[nH]c2c1c(cc
    c2)F)[C@H]3C(=O)N=C(O3)NC    		 (5S)-5-[(1R)-1-(4-fluoranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
    25582
    JE4
    CHEMBL4469071    		 2 C18 H20 Cl2 N6 O InChI=1S/C18H20Cl2N6O/c1-
    18(21)6-8-26(9-7-18)17-22
    -15-12(16(27)25(17)2)14(2
    3-24-15)10-4-3-5-11(19)13
    (10)20/h3-5H,6-9,21H2,1-2
    H3,(H,23,24);
    MSUDNEADKNPNRJ-UHFFFAOYSA-N    		 CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4
    CCC(C)(N)CC4; CC1(CCN(CC1)C2=Nc3c(c(n[nH
    ]3)c4cccc(c4Cl)Cl)C(=O)N2C)N; c13c(nnc1c
    2c(c(Cl)ccc2)Cl)N=C(N(C3=O)C)N4CCC(C)(CC
    4)N    		 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    25583
    JE5    		 4 C32 H40 F N6 O9 S InChI=1S/C32H39FN6O9S/c33
    -24-18-26-28(40)20-29(32(
    42)36-21-22-4-2-1-3-5-22)
    48-30(26)27(19-24)38-49(4
    3,44)25-8-6-23(7-9-25)31(
    41)35-10-12-45-14-16-47-1
    7-15-46-13-11-37-39-34/h6
    -9,18-20,22,34,38H,1-5,10
    -17,21H2,(H-,35,36,41,42)
    /p+1;
    ZRZFXVZOMQBHDA-UHFFFAOYSA-O    		 Fc1cc(N[S](=O)(=O)c2ccc(cc2)C(=O)NCCOCCO
    CCOCCN=[N+]=N)c3OC(=CC(=O)c3c1)C(=O)NCC4
    CCCCC4; c1cc(ccc1C(=O)NCCOCCOCCOCCN=[N+]
    =N)S(=O)(=O)Nc2cc(cc3c2OC(=CC3=O)C(=O)NC
    C4CCCCC4)F    		 8-[[4-[2-[2-[2-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]sulfonylamino]-~{N}-(cyclohexylmethyl)-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide
    25584
    JE6    		 18 C22 H22 N4 O2 InChI=1S/C22H22N4O2/c1-15
    -11-18(26-10-9-22(14-23,2
    1(26)28)17-7-8-17)13-19(2
    4-15)25-20(27)12-16-5-3-2
    -4-6-16/h2-6,11,13,17H,7-
    10,12H2,1H3,(H,24,25,27)/
    t22-/m1/s1;
    FLWLQSFDWRRFDA-JOCHJYFZSA-N    		 Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C@@](C#
    N)(C4CC4)C3=O; Cc1cc(cc(NC(=O)Cc2ccccc2)
    n1)N3CC[C](C#N)(C4CC4)C3=O; Cc1cc(cc(n1)
    NC(=O)Cc2ccccc2)N3CCC(C3=O)(C#N)C4CC4; C
    c1cc(cc(n1)NC(=O)Cc2ccccc2)N3CC[C@@](C3=
    O)(C#N)C4CC4    		 ~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide
    25585
    JE7
    CHEMBL4514244    		 2 C12 H8 Cl2 N4 S InChI=1S/C12H8Cl2N4S/c13-
    6-2-1-3-8(10(6)14)19-9-5-
    4-7-11(17-9)18-12(15)16-7
    /h1-5H,(H3,15,16,17,18);
    CYJMENLWUXOKNT-UHFFFAOYSA-N    		 c12nc(ccc1nc(n2)N)Sc3c(Cl)c(Cl)ccc3; Nc1
    [nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1; c1cc(c(
    c(c1)Cl)Cl)Sc2ccc3c(n2)[nH]c(n3)N    		 5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine
    25586
    JE8    		 2 C19 H22 N6 InChI=1S/C19H22N6/c1-24-7
    -2-3-13(11-24)12-25-8-6-1
    4-4-5-15(9-17(14)25)18-16
    (10-20)19(21)23-22-18/h4-
    6,8-9,13H,2-3,7,11-12H2,1
    H3,(H3,21,22,23)/t13-/m0/
    s1;
    AJRDTQMINSKQOE-ZDUSSCGKSA-N    		 CN1CCC[CH](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N
    )c4C#N; CN1CCC[C@@H](C1)Cn2ccc3ccc(cc23)
    c4n[nH]c(N)c4C#N; CN1CCCC(C1)Cn2ccc3c2cc
    (cc3)c4c(c([nH]n4)N)C#N; CN1CCC[C@@H](C1
    )Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N    		 5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    25587
    JE9
    CHEMBL5192803    		 1 C27 H26 F N5 O5 InChI=1S/C27H26FN5O5/c1-1
    5(35)23-11-21(24-10-19(6-
    7-32(23)24)38-27(37)31(2)
    3)26(36)30-22-9-16(14-34)
    8-20(25(22)28)17-12-29-33
    (13-17)18-4-5-18/h6-13,18
    ,34H,4-5,14H2,1-3H3,(H,30
    ,36);
    UMURGYUDULFAPH-UHFFFAOYSA-N    		 CC(=O)c1cc(c2n1ccc(c2)OC(=O)N(C)C)C(=O)N
    c3cc(cc(c3F)c4cnn(c4)C5CC5)CO; CN(C)C(=O
    )Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(c3F)c4cnn(
    c4)C5CC5)c2c1)C(C)=O    		 3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate
    25588
    JEA
    CHEMBL4439006    		 2 C23 H29 Cl N8 O2 InChI=1S/C23H29ClN8O2/c1-
    12-18(25)23(11-34-12)6-9-
    32(10-7-23)22-28-19-15(21
    (33)31(22)2)17(29-30-19)1
    4-5-8-26-20(16(14)24)27-1
    3-3-4-13/h5,8,12-13,18H,3
    -4,6-7,9-11,25H2,1-2H3,(H
    ,26,27)(H,29,30)/t12-,18+
    /m0/s1;
    URUPFUYPXLMTMT-KPZWWZAWSA-N    		 CC1C(C2(CCN(CC2)C3=Nc4c(c([nH]n4)c5ccnc(
    c5Cl)NC6CC6)C(=O)N3C)CO1)N; c12nnc(c1C(=
    O)N(C)C(=N2)N4CCC3(C(C(OC3)C)N)CC4)c5ccn
    c(c5Cl)NC6CC6; C[C@@H]1OCC2(CCN(CC2)C3=N
    c4n[nH]c(c5ccnc(NC6CC6)c5Cl)c4C(=O)N3C)[
    C@@H]1N; C[CH]1OCC2(CCN(CC2)C3=Nc4n[nH]c
    (c5ccnc(NC6CC6)c5Cl)c4C(=O)N3C)[CH]1N; C
    [C@H]1[C@H](C2(CCN(CC2)C3=Nc4c(c([nH]n4)
    c5ccnc(c5Cl)NC6CC6)C(=O)N3C)CO1)N    		 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    25589
    JEB
    CHEMBL4583591    		 2 C18 H14 N6 InChI=1S/C18H14N6/c19-9-1
    5-17(22-23-18(15)20)14-4-
    3-13-5-7-24(16(13)8-14)11
    -12-2-1-6-21-10-12/h1-8,1
    0H,11H2,(H3,20,22,23);
    LBFCIYHKVAYEJG-UHFFFAOYSA-N    		 c1cc(cnc1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N
    )C#N; Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2
    )c1C#N    		 5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    25590
    JEC
    CHEMBL2334255
    ZINC000095590893    		 1 C25 H21 Br N2 O3 InChI=1S/C25H21BrN2O3/c26
    -19-12-14-20(15-13-19)28-
    23(18-7-2-1-3-8-18)17-22(
    27-28)21-9-4-5-10-24(21)3
    1-16-6-11-25(29)30/h1-5,7
    -10,12-15,17H,6,11,16H2,(
    H,29,30);
    WXZVIQMWLYGTHW-UHFFFAOYSA-N    		 OC(=O)CCCOc1ccccc1c2cc(n(n2)c3ccc(Br)cc3
    )c4ccccc4; c1ccc(cc1)c2cc(nn2c3ccc(cc3)B
    r)c4ccccc4OCCCC(=O)O    		 4-[2-[1-(4-bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid
    25591
    JED
    CHEMBL4548850
    ZINC000020492084    		 2 C20 H14 Br N3 O2 InChI=1S/C20H14BrN3O2/c1-
    11-2-4-12(5-3-11)16-10-15
    (20(25)26)17-18(23-24-19(
    17)22-16)13-6-8-14(21)9-7
    -13/h2-10H,1H3,(H,25,26)(
    H,22,23,24);
    ZSKVLMBZFPQPHV-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2cc(c3c(n[nH]c3n2)c4ccc(cc4)
    Br)C(=O)O; c13c(nnc1c2ccc(Br)cc2)nc(cc3C
    (O)=O)c4ccc(C)cc4; Cc1ccc(cc1)c2cc(C(O)=
    O)c3c([nH]nc3c4ccc(Br)cc4)n2    		 3-(4-bromophenyl)-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    25592
    JEE
    CHEMBL4434796    		 2 C24 H24 N6 O InChI=1S/C24H24N6O/c25-14
    -21-23(27-28-24(21)26)20-
    6-5-19-7-8-30(22(19)13-20
    )16-18-3-1-17(2-4-18)15-2
    9-9-11-31-12-10-29/h1-8,1
    3H,9-12,15-16H2,(H3,26,27
    ,28);
    UYOMCTXSEJZTSM-UHFFFAOYSA-N    		 c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)
    C#N)CN5CCOCC5; Nc1[nH]nc(c2ccc3ccn(Cc4cc
    c(CN5CCOCC5)cc4)c3c2)c1C#N    		 5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    25593
    JEF    		 30 C30 H63 N O10 InChI=1S/C30H63NO10/c1-22
    (31)13-33-14-23(2)35-16-2
    5(4)37-18-27(6)39-20-29(8
    )41-21-30(9)40-19-28(7)38
    -17-26(5)36-15-24(3)34-12
    -11-32-10/h22-30H,11-21,3
    1H2,1-10H3/t22?,23-,24?,2
    5-,26?,27+,28-,29+,30?/m1
    /s1;
    ICCXIDTYQFYPNV-RUMGZKRTSA-N    		 COCCOC(C)COC(C)CO[CH](C)CO[CH](C)CO[CH](
    C)CO[CH](C)CO[CH](C)CO[CH](C)COCC(C)N; O
    (C(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C
    )COCC(N)C)CC(OCCOC)C; C[C@@H](COC[C@@H](
    C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OCC(C)O
    C[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N;
    COCCOC(C)COC(C)CO[C@H](C)CO[C@H](C)CO[C@
    @H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC
    C(C)N; CC(COCC(C)OCC(C)OCC(C)OCC(C)OCC(C
    )OCC(C)OCC(C)OCC(C)OCCOC)N    		 O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE GLYCOL 500);
    JEFFAMINE
    25594
    JEG
    CHEMBL1437288
    ZINC000100114054    		 2 C6 H9 N O4 InChI=1S/C6H9NO4/c7-6(5(1
    0)11)1-3(2-6)4(8)9/h3H,1-
    2,7H2,(H,8,9)(H,10,11)/t3
    -,6-;
    GGMYWPBNZXRMME-HSRNZHMGSA-N    		 N[C]1(C[CH](C1)C(O)=O)C(O)=O; N[C@@]1(C[
    C@H](C1)C(O)=O)C(O)=O; C1C(CC1(C(=O)O)N)
    C(=O)O; O=C(O)C1CC(C(=O)O)(N)C1    		 trans-1-aminocyclobutane-1,3-dicarboxylic acid
    25595
    JEH
    CHEMBL4567409    		 2 C27 H31 N7 InChI=1S/C27H31N7/c1-19(2
    )33-13-11-32(12-14-33)17-
    20-3-5-21(6-4-20)18-34-10
    -9-22-7-8-23(15-25(22)34)
    26-24(16-28)27(29)31-30-2
    6/h3-10,15,19H,11-14,17-1
    8H2,1-2H3,(H3,29,30,31);
    ZLJXHHAUABPXJM-UHFFFAOYSA-N    		 CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc
    4)c5c(c([nH]n5)N)C#N; CC(C)N1CCN(CC1)Cc2
    ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2    		 5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    25596
    JEI    		 8 C15 H24 N6 O9 P2 InChI=1S/C15H24N6O9P2/c16
    -15-18-13-12(14(23)19-15)
    17-8-21(13)9-5-10(7-30-2-
    4-32(27,28)29)20(6-9)11(2
    2)1-3-31(24,25)26/h8-10H,
    1-7H2,(H2,24,25,26)(H2,27
    ,28,29)(H3,16,18,19,23)/t
    9-,10+/m1/s1;
    APDUDHYPFAMPGN-ZJUUUORDSA-N    		 c1nc2c(n1C3CC(N(C3)C(=O)CCP(=O)(O)O)COCC
    P(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O
    )N1)[CH]3C[CH](COCC[P](O)(O)=O)N(C3)C(=O
    )CC[P](O)(O)=O; c1nc2c(n1[C@@H]3C[C@H](N
    (C3)C(=O)CCP(=O)(O)O)COCCP(=O)(O)O)N=C(N
    C2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@
    @H](COCC[P](O)(O)=O)N(C3)C(=O)CC[P](O)(O
    )=O; O=C(CCP(=O)(O)O)N1CC(CC1COCCP(=O)(O
    )O)n1cnc2c1N=C(N)NC2=O    		 (3-{(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid
    25597
    JEJ
    CHEMBL4445754    		 2 C22 H20 Cl N3 O2 InChI=1S/C22H20ClN3O2/c1-
    25(2)13-14-8-10-15(11-9-1
    4)18-12-19-20(22(27)26(18
    )3)21(24-28-19)16-6-4-5-7
    -17(16)23/h4-12H,13H2,1-3
    H3;
    WXMDAZVVTXLFMQ-UHFFFAOYSA-N    		 c1cccc(c1Cl)c2c4c(on2)C=C(c3ccc(cc3)CN(C
    )C)N(C)C4=O; CN1C(=Cc2c(c(no2)c3ccccc3Cl
    )C1=O)c4ccc(cc4)CN(C)C; CN(C)Cc1ccc(cc1)
    C2=Cc3onc(c4ccccc4Cl)c3C(=O)N2C    		 3-(2-chlorophenyl)-6-{4-[(dimethylamino)methyl]phenyl}-5-methyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
    25598
    JEK
    CHEMBL4453792    		 2 C25 H26 N6 InChI=1S/C25H26N6/c26-15-
    22-24(28-29-25(22)27)21-9
    -8-20-10-13-31(23(20)14-2
    1)17-19-6-4-18(5-7-19)16-
    30-11-2-1-3-12-30/h4-10,1
    3-14H,1-3,11-12,16-17H2,(
    H3,27,28,29);
    OKTJXLZKXVWLTD-UHFFFAOYSA-N    		 Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4
    )c3c2)c1C#N; c1cc(ccc1Cn2ccc3c2cc(cc3)c4
    c(c([nH]n4)N)C#N)CN5CCCCC5    		 5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    25599
    JEL
    CHEMBL5081610    		 2 C25 H19 N3 O3 InChI=1S/C25H19N3O3/c1-2-
    7-21-19(6-1)20-12-25(27-1
    4-22(20)28-21)26-13-16-4-
    3-5-17(10-16)31-18-8-9-23
    -24(11-18)30-15-29-23/h1-
    12,14,28H,13,15H2,(H,26,2
    7);
    AGUNDEAVRTZOAH-UHFFFAOYSA-N    		 C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)
    cn4)c3)cc2O1; c1ccc2c(c1)c3cc(ncc3[nH]2)
    NCc4cccc(c4)Oc5ccc6c(c5)OCO6    		 N-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
    25600
    JEN
    CHEMBL1233737
    DB08017    		 2 C16 H20 N4 O InChI=1S/C16H20N4O/c1-13-
    4-3-5-14(12-13)19-8-10-20
    (11-9-19)15-6-7-16(21-2)1
    8-17-15/h3-7,12H,8-11H2,1
    -2H3;
    DDOAUTHWSCUHQA-UHFFFAOYSA-N    		 COc1ccc(nn1)N2CCN(CC2)c3cccc(C)c3; Cc1cc
    cc(c1)N2CCN(CC2)c3ccc(nn3)OC; n1nc(ccc1O
    C)N3CCN(c2cc(ccc2)C)CC3    		 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).