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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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  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    30201 JVH
    CHEMBL4547673    		 1 C23 H27 N3 O5 InChI=1S/C23H27N3O5/c27-1
    7-10-31-18-7-16(17)25-15-
    4-1-11(5-14(15)18)8-24-19
    (28)9-26-22(29)20-12-2-3-
    13(6-12)21(20)23(26)30/h1
    ,4-5,12-13,16-18,20-21,25
    ,27H,2-3,6-10H2,(H,24,28)
    /t12-,13+,16-,17-,18-,20+
    ,21-/m1/s1;
    BOGJVTQQRCPUBE-MZBUVPGESA-N    		 c1cc2c(cc1CNC(=O)CN3C(=O)C4C5CCC(C5)C4C3
    =O)C6CC(N2)C(CO6)O; O[C@@H]1CO[C@@H]2C[C
    @H]1Nc3ccc(CNC(=O)CN4C(=O)[C@@H]5[C@H]6C
    C[C@H](C6)[C@@H]5C4=O)cc23; c1cc2c(cc1CN
    C(=O)CN3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C
    @H]4C3=O)[C@H]6C[C@@H](N2)[C@@H](CO6)O;
    O[CH]1CO[CH]2C[CH]1Nc3ccc(CNC(=O)CN4C(=O
    )[CH]5[CH]6CC[CH](C6)[CH]5C4=O)cc23    		 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide
    30202 JVI 2 C18 H21 N5 O2 InChI=1S/C18H21N5O2/c1-3-
    19-18-21-13-6-4-5-12(13)1
    7(22-18)23-10-16(24)20-14
    -9-11(25-2)7-8-15(14)23/h
    7-9H,3-6,10H2,1-2H3,(H,20
    ,24)(H,19,21,22);
    CQVSFRQJOZPSGM-UHFFFAOYSA-N    		 CCNc1nc2CCCc2c(n1)N1CC(=O)Nc2cc(ccc21)OC
    ; CCNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)ccc
    34; CCNc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)O
    C)CCC2    		 4-[2-(ethylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    30203 JVJ
    CHEMBL4850391    		 2 C27 H28 N4 O2 InChI=1S/C27H28N4O2/c28-1
    5-19-1-3-22(4-2-19)26-27(
    23-7-5-21(6-8-23)24-11-14
    -32-18-24)31-25(16-30-26)
    33-17-20-9-12-29-13-10-20
    /h1-8,11,14,16,18,20,29H,
    9-10,12-13,15,17,28H2;
    NRQBIXPRZQFYDO-UHFFFAOYSA-N    		 NCc1ccc(cc1)c4c(c3ccc(c2ccoc2)cc3)nc(cn4
    )OCC5CCNCC5; NCc1ccc(cc1)c2ncc(OCC3CCNCC
    3)nc2c4ccc(cc4)c5cocc5; c1cc(ccc1CN)c2c(
    nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5ccoc5    		 1-(4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl)methoxy]pyrazin-2-yl}phenyl)methanamine
    30204 JVK
    CHEMBL4858184    		 2 C13 H16 Cl N O3 S InChI=1S/C13H16ClNO3S/c1-
    8(2)12(13(17)18)15-11(16)
    7-19-10-5-3-9(14)4-6-10/h
    3-6,8,12H,7H2,1-2H3,(H,15
    ,16)(H,17,18)/t12-/m0/s1;
    IKYARSKDJJAPDW-LBPRGKRZSA-N    		 CC(C)[CH](NC(=O)CSc1ccc(Cl)cc1)C(O)=O; C
    C(C)C(C(=O)O)NC(=O)CSc1ccc(cc1)Cl; CC(C)
    [C@H](NC(=O)CSc1ccc(Cl)cc1)C(O)=O; CC(C)
    [C@@H](C(=O)O)NC(=O)CSc1ccc(cc1)Cl    		 (2~{S})-2-[2-(4-chlorophenyl)sulfanylethanoylamino]-3-methyl-butanoic acid
    30205 JVL 1 C35 H48 N10 O5 InChI=1S/C35H48N10O5/c36-
    14-5-3-12-27-32(48)39-15-
    6-4-13-28(45-35(37)38)33(
    49)42-21-31(47)41-19-23-9
    -7-8-22(16-23)17-30(46)43
    -29(34(50)44-27)18-24-20-
    40-26-11-2-1-10-25(24)26/
    h1-2,7-11,16,20,27-29,40H
    ,3-6,12-15,17-19,21,36H2,
    (H,39,48)(H,41,47)(H,42,4
    9)(H,43,46)(H,44,50)(H4,3
    7,38,45)/t27-,28+,29-/m0/
    s1;
    NAEFAWNAIOVILE-NHKHRBQYSA-N    		 NCCCC[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)N
    C(=O)Cc4cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=
    O)NC(N)=N)c4; NCCCC[C@@H]1NC(=O)[C@H](Cc
    2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)CNC
    (=O)[C@@H](CCCCNC1=O)NC(N)=N)c4; c1ccc2c
    (c1)c(c[nH]2)CC3C(=O)NC(C(=O)NCCCCC(C(=O
    )NCC(=O)NCc4cccc(c4)CC(=O)N3)NC(=N)N)CCC
    CN; [H]/N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H]
    (NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CN
    C1=O)Cc3c[nH]c4c3cccc4)CCCCN    		 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    30206 JVM
    CHEMBL4862682    		 2 C26 H28 N6 O InChI=1S/C26H28N6O/c27-13
    -18-1-3-21(4-2-18)25-26(2
    2-7-5-20(6-8-22)23-14-30-
    31-15-23)32-24(16-29-25)3
    3-17-19-9-11-28-12-10-19/
    h1-8,14-16,19,28H,9-13,17
    ,27H2,(H,30,31);
    MYADMJMAENDCBG-UHFFFAOYSA-N    		 NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc
    4)c5c[nH]nc5; c1cc(ccc1CN)c2c(nc(cn2)OCC
    3CCNCC3)c4ccc(cc4)c5c[nH]nc5; NCc1ccc(cc
    1)c2ncc(nc2c4ccc(c3cnnc3)cc4)OCC5CCNCC5    		 1-(4-{5-[(piperidin-4-yl)methoxy]-3-[4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl}phenyl)methanamine
    30207 JVN
    CHEMBL4578507    		 2 C11 H12 F N O2 InChI=1S/C11H12FNO2/c12-6
    -1-2-8-7(3-6)11-4-9(13-8)
    10(14)5-15-11/h1-3,9-11,1
    3-14H,4-5H2/t9-,10-,11-/m
    1/s1;
    HXIPGZKTJOAKDT-GMTAPVOTSA-N    		 O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(F)cc23; O
    [CH]1CO[CH]2C[CH]1Nc3ccc(F)cc23; c1cc2c(
    cc1F)C3CC(N2)C(CO3)O; c1cc2c(cc1F)[C@H]3
    C[C@@H](N2)[C@@H](CO3)O    		 (1~{R},9~{R},10~{S})-4-fluoranyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol
    30208 JVO 1 C21 H23 Cl N4 O2 InChI=1S/C21H23ClN4O2/c1-
    14(2)26-20-11-16(22)5-8-1
    9(20)25-21(26)24-12-17(27
    )13-28-18-6-3-15(4-7-18)9
    -10-23/h3-8,11,14,17,27H,
    9,12-13H2,1-2H3,(H,24,25)
    /t17-/m0/s1;
    SYDWHCIVWIRKCC-KRWDZBQOSA-N    		 CC(C)n1c2cc(ccc2nc1NCC(COc3ccc(cc3)CC#N)
    O)Cl; CC(C)n1c2cc(ccc2nc1NC[C@@H](COc3cc
    c(cc3)CC#N)O)Cl; CC(C)n1c(NC[CH](O)COc2c
    cc(CC#N)cc2)nc3ccc(Cl)cc13; CC(C)n1c(NC[
    C@H](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13    		 2-[4-[(2~{S})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile
    30209 JVP
    CHEMBL4560385    		 1 C22 H20 F2 N6 O2 InChI=1S/C22H20F2N6O2/c23
    -14-5-8-18(17(24)10-14)32
    -16-6-3-13(4-7-16)20-19(2
    2(27)31)21(26)30(28-20)15
    -2-1-9-29(11-15)12-25/h3-
    8,10,15H,1-2,9,11,26H2,(H
    2,27,31)/t15-/m1/s1;
    SQFDBQCBXUWICP-OAHLLOKOSA-N    		 c1cc(ccc1c2c(c(n(n2)C3CCCN(C3)C#N)N)C(=O
    )N)Oc4ccc(cc4F)F; c3cc(c1nn(c(c1C(=O)N)N
    )C2CCCN(C#N)C2)ccc3Oc4ccc(cc4F)F; c1cc(c
    cc1c2c(c(n(n2)[C@@H]3CCCN(C3)C#N)N)C(=O)
    N)Oc4ccc(cc4F)F; NC(=O)c1c(N)n(nc1c2ccc(
    Oc3ccc(F)cc3F)cc2)[CH]4CCCN(C4)C#N; NC(=
    O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[C@
    @H]4CCCN(C4)C#N    		 5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
    30210 JVQ
    CHEMBL3438117
    ZINC000299851959    		 2 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c1-2-
    15-7-9-5-11-12(18-8-17-11
    )6-10(9)14-4-3-13(15)16/h
    5-6,14H,2-4,7-8H2,1H3;
    LCKKANZPYFOBHG-UHFFFAOYSA-N    		 CCN1Cc2cc3c(cc2NCCC1=O)OCO3; CCN1Cc2cc3O
    COc3cc2NCCC1=O    		 14-ethyl-4,6-dioxa-10,14-diazatricyclo[7.6.0.0^{3,7}]pentadeca-1(9),2,7-trien-13-one
    30211 JVR 2 C19 H21 N5 O2 InChI=1S/C19H21N5O2/c1-26
    -12-7-8-16-15(9-12)21-17(
    25)10-24(16)18-13-3-2-4-1
    4(13)22-19(23-18)20-11-5-
    6-11/h7-9,11H,2-6,10H2,1H
    3,(H,21,25)(H,20,22,23);
    PQVFTRMKRDTVIW-UHFFFAOYSA-N    		 COc1ccc2c(NC(=O)CN2c2nc(NC3CC3)nc3CCCc32
    )c1; COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)N
    C5CC5)CCC4; COc1ccc2N(CC(=O)Nc2c1)c3nc(N
    C4CC4)nc5CCCc35    		 4-[2-(cyclopropylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
    30212 JVS 1 C7 H14 F O9 P InChI=1S/C7H14FO9P/c8-2-7
    (17-18(13,14)15)6(12)5(11
    )4(10)3(1-9)16-7/h3-6,9-1
    2H,1-2H2,(H2,13,14,15)/t3
    -,4-,5+,6-,7-/m1/s1;
    QZQSCDCQGPJKOV-XUUWZHRGSA-N    		 C(C1C(C(C(C(O1)(CF)OP(=O)(O)O)O)O)O)O; O
    C[CH]1O[C](CF)(O[P](O)(O)=O)[CH](O)[CH](
    O)[CH]1O; OC[C@H]1O[C@](CF)(O[P](O)(O)=O
    )[C@H](O)[C@@H](O)[C@@H]1O; C1(C(C(CF)(O
    C(C1O)CO)OP(O)(=O)O)O)O; C([C@@H]1[C@H](
    [C@@H]([C@H]([C@@](O1)(CF)OP(=O)(O)O)O)O
    )O)O    		 1-deoxy-1-fluoro-2-O-phosphono-alpha-D-gluco-hept-2-ulopyranose;
    1-deoxy-1-fluoro-2-O-phosphono-alpha-D-gluco-hept-2-ulose;
    1-deoxy-1-fluoro-2-O-phosphono-D-gluco-hept-2-ulose;
    1-deoxy-1-fluoro-2-O-phosphono-gluco-hept-2-ulose
    30213 JVT 2 C19 H21 N5 O InChI=1S/C19H21N5O/c1-23-
    10-12-24(13-11-23)15-8-6-
    14(7-9-15)20-19(25)18-16-
    4-2-3-5-17(16)21-22-18/h2
    -9H,10-13H2,1H3,(H,20,25)
    (H,21,22);
    NZDNAXLFPOOOJE-UHFFFAOYSA-N    		 O=C(c2nnc1ccccc12)Nc4ccc(N3CCN(C)CC3)cc4
    ; CN1CCN(CC1)c2ccc(cc2)NC(=O)c3c4ccccc4[
    nH]n3; CN1CCN(CC1)c2ccc(NC(=O)c3n[nH]c4c
    cccc34)cc2    		 N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
    30214 JVU 1 C44 H61 N9 O5 InChI=1S/C44H61N9O5/c45-2
    1-8-6-17-35-40(55)48-22-9
    -7-18-36(53-44(46)47)42(5
    7)52-37(25-29-11-2-1-3-12
    -29)41(56)49-28-32-14-10-
    13-30(23-32)27-39(54)50-3
    8(43(58)51-35)26-31-19-20
    -33-15-4-5-16-34(33)24-31
    /h4-5,10,13-16,19-20,23-2
    4,29,35-38H,1-3,6-9,11-12
    ,17-18,21-22,25-28,45H2,(
    H,48,55)(H,49,56)(H,50,54
    )(H,51,58)(H,52,57)(H4,46
    ,47,53)/t35-,36+,37+,38-/
    m0/s1;
    PWOFAKYENGEQKJ-LQDUMDOSSA-N    		 c1ccc2cc(ccc2c1)CC3C(=O)NC(C(=O)NCCCCC(C
    (=O)NC(C(=O)NCc4cccc(c4)CC(=O)N3)CC5CCCC
    C5)NC(=N)N)CCCCN; [H]/N=C(/N)\N[C@@H]1CC
    CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2ccc
    c(c2)CNC(=O)[C@H](NC1=O)CC3CCCCC3)Cc4ccc
    5ccccc5c4)CCCCN; NCCCC[C@@H]1NC(=O)[C@H]
    (Cc2ccc3ccccc3c2)NC(=O)Cc4cccc(CNC(=O)[C
    @@H](CC5CCCCC5)NC(=O)[C@@H](CCCCNC1=O)NC
    (N)=N)c4; NCCCC[CH]1NC(=O)[CH](Cc2ccc3cc
    ccc3c2)NC(=O)Cc4cccc(CNC(=O)[CH](CC5CCCC
    C5)NC(=O)[CH](CCCCNC1=O)NC(N)=N)c4    		 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    30215 JVX 2 C23 H30 Cl N3 O2 InChI=1S/C23H30ClN3O2/c1-
    22(2,3)17-9-11-18(12-10-1
    7)27(19(28)14-24)20(16-8-
    7-13-25-15-16)21(29)26-23
    (4,5)6/h7-13,15,20H,14H2,
    1-6H3,(H,26,29)/t20-/m1/s
    1;
    RTMPWBZHQAQVCW-HXUWFJFHSA-N    		 CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)
    C(=O)NC(C)(C)C; CC(C)(C)NC(=O)[C@H](N(C(
    =O)CCl)c1ccc(cc1)C(C)(C)C)c2cccnc2; CC(C
    )(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C)(C)
    C)C(=O)CCl; CC(C)(C)c1ccc(cc1)N([C@H](c2
    cccnc2)C(=O)NC(C)(C)C)C(=O)CCl; CC(C)(C)
    NC(=O)[CH](N(C(=O)CCl)c1ccc(cc1)C(C)(C)C
    )c2cccnc2    		 N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide
    30216 JVY
    CHEMBL4567623    		 3 C19 H21 N3 O3 S InChI=1S/C19H21N3O3S/c1-1
    2-19(13(2)25-21-12)14-10-
    17-16(8-5-9-20-17)18(11-1
    4)26(23,24)22-15-6-3-4-7-
    15/h5,8-11,15,22H,3-4,6-7
    H2,1-2H3;
    XPVKQQFUIYGRLM-UHFFFAOYSA-N    		 Cc1onc(C)c1c2cc3ncccc3c(c2)[S](=O)(=O)NC
    4CCCC4; Cc1c(c(on1)C)c2cc3c(cccn3)c(c2)S
    (=O)(=O)NC4CCCC4; c21ncccc1c(cc(c2)c3c(C
    )onc3C)S(NC4CCCC4)(=O)=O    		 N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide
    30217 JVZ
    ZINC000037867298    		 1 C19 H20 N2 O2 InChI=1S/C19H20N2O2/c22-1
    6(11-21-13-20-18-6-1-2-7-
    19(18)21)12-23-17-9-8-14-
    4-3-5-15(14)10-17/h1-2,6-
    10,13,16,22H,3-5,11-12H2/
    t16-/m0/s1;
    OZCCXUVVMPVMIB-INIZCTEOSA-N    		 c1ccc2c(c1)ncn2C[C@@H](COc3ccc4c(c3)CCC4
    )O; O[CH](COc1ccc2CCCc2c1)Cn3cnc4ccccc34
    ; O[C@H](COc1ccc2CCCc2c1)Cn3cnc4ccccc34;
    c1ccc2c(c1)ncn2CC(COc3ccc4c(c3)CCC4)O    		 (2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol
    30218 JW0 2 C24 H41 O7 P InChI=1S/C24H41O7P/c1-14(
    4-9-22(26)27)18-7-8-19-17
    -6-5-15-12-16(31-32(28,29
    )30)10-11-23(15,2)20(17)1
    3-21(25)24(18,19)3/h14-21
    ,25H,4-13H2,1-3H3,(H,26,2
    7)(H2,28,29,30)/t14-,15-,
    16-,17+,18-,19+,20+,21+,2
    3+,24-/m1/s1;
    RDWXGGGYXLRLFX-LLQZFEROSA-N    		 CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C
    4)OP(=O)(O)O)C)O)C; C[CH](CCC(O)=O)[CH]1
    CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3C
    [CH](O)[C]12C)O[P](O)(O)=O; C[C@H](CCC(O
    )=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H
    ](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)O[P](
    O)(O)=O; C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2
    [C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3
    (CC[C@H](C4)OP(=O)(O)O)C)O)C    		 (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-12-oxidanyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
    30219 JW1
    ZINC000169744157    		 1 C11 H16 B N O4 InChI=1S/C11H16BNO4/c1-11
    (2,3)17-10(14)13-9-6-4-5-
    8(7-9)12(15)16/h4-7,15-16
    H,1-3H3,(H,13,14);
    CWLNHPXWZRALFS-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)Nc1cccc(c1)B(O)O; c1ccc(B(
    O)O)cc1NC(=O)OC(C)(C)C; B(c1cccc(c1)NC(=
    O)OC(C)(C)C)(O)O    		 {3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid
    30220 JW2
    CHEMBL4466526
    ZINC000004959855    		 1 C13 H17 N3 O2 InChI=1S/C13H17N3O2/c17-1
    2(13(18)16-10-5-1-2-6-10)
    15-9-11-7-3-4-8-14-11/h3-
    4,7-8,10H,1-2,5-6,9H2,(H,
    15,17)(H,16,18);
    UNZKMRJPKZCKQO-UHFFFAOYSA-N    		 c1ccnc(c1)CNC(=O)C(=O)NC2CCCC2; O=C(NCc1
    ccccn1)C(=O)NC2CCCC2    		 ~{N}'-cyclopentyl-~{N}-(pyridin-2-ylmethyl)ethanediamide
    30221 JW3
    ZINC000169745654    		 1 C12 H12 B N O4 InChI=1S/C12H12BNO4/c15-1
    2(14-8-11-5-2-6-18-11)9-3
    -1-4-10(7-9)13(16)17/h1-7
    ,16-17H,8H2,(H,14,15);
    BYRIHRGFMYXTLC-UHFFFAOYSA-N    		 O=C(c1cc(B(O)O)ccc1)NCc2occc2; OB(O)c1cc
    cc(c1)C(=O)NCc2occc2; B(c1cccc(c1)C(=O)N
    Cc2ccco2)(O)O    		 (3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid
    30222 JW4
    CHEMBL3926851    		 1 C25 H22 N4 O InChI=1S/C25H22N4O/c1-13-
    6-9-20-18(5-4-10-26-20)22
    (13)19-11-17(23-14(2)29-3
    0-15(23)3)12-21-24(19)28-
    25(27-21)16-7-8-16/h4-6,9
    -12,16H,7-8H2,1-3H3,(H,27
    ,28);
    KHQQNXFBTALTQF-UHFFFAOYSA-N    		 Cc1ccc2c(c1c3cc(cc4c3nc([nH]4)C5CC5)c6c(
    noc6C)C)cccn2; Cc1onc(C)c1c2cc3[nH]c(nc3
    c(c2)c4c(C)ccc5ncccc45)C6CC6; c3(cc2nc(C
    1CC1)nc2c(c3)c5c4cccnc4ccc5C)c6c(C)noc6C    		 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
    30223 JW5
    ZINC000058649740    		 1 C10 H15 N2 O10 P InChI=1S/C10H15N2O10P/c13
    -2-4-1-6(14)11-10(17)12(4
    )9-8(16)7(15)5(22-9)3-21-
    23(18,19)20/h1,5,7-9,13,1
    5-16H,2-3H2,(H,11,14,17)(
    H2,18,19,20)/t5-,7-,8-,9-
    /m1/s1;
    MSQUFEPNTQRBDI-ZOQUXTDFSA-N    		 O=C1NC(=O)N(C(=C1)CO)C2OC(C(O)C2O)COP(=O
    )(O)O; C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(
    =O)(O)O)O)O)CO; C1=C(N(C(=O)NC1=O)[C@H]2
    [C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C
    O; OCC1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]2O; OCC1=CC(=O)N
    C(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[
    CH]2O    		 6-(HYDROXYMETHYL)URIDINE 5'-(DIHYDROGEN PHOSPHATE)
    30224 JW6 1 C33 H48 N10 O6 InChI=1S/C33H48N10O6/c34-
    12-3-1-8-24-30(47)38-13-4
    -2-9-25(43-33(36)37)31(48
    )40-19-29(46)39-18-22-7-5
    -6-20(14-22)17-28(45)41-2
    6(32(49)42-24)16-21-10-11
    -27(44)23(35)15-21/h5-7,1
    0-11,14-15,24-26,44H,1-4,
    8-9,12-13,16-19,34-35H2,(
    H,38,47)(H,39,46)(H,40,48
    )(H,41,45)(H,42,49)(H4,36
    ,37,43)/t24-,25+,26-/m0/s
    1;
    RKZWERWMSWLYFI-NXCFDTQHSA-N    		 NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(N)c2)
    NC(=O)Cc3cccc(CNC(=O)CNC(=O)[C@@H](CCCCN
    C1=O)NC(N)=N)c3; NCCCC[CH]1NC(=O)[CH](Cc
    2ccc(O)c(N)c2)NC(=O)Cc3cccc(CNC(=O)CNC(=
    O)[CH](CCCCNC1=O)NC(N)=N)c3; c1cc2cc(c1)
    CNC(=O)CNC(=O)C(CCCCNC(=O)C(NC(=O)C(NC(=
    O)C2)Cc3ccc(c(c3)N)O)CCCCN)NC(=N)N; [H]/
    N=C(/N)\N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[
    C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CNC1=O)Cc3
    ccc(c(c3)N)O)CCCCN    		 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-[(3-azanyl-4-oxidanyl-phenyl)methyl]-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    30225 JW7
    CHEMBL3110303
    ZINC000095920871    		 3 C18 H20 N6 O InChI=1S/C18H20N6O/c25-16
    -11-15(21-13-7-3-1-4-8-13
    )17(18-19-12-20-22-18)23-
    24(16)14-9-5-2-6-10-14/h2
    ,5-6,9-13,21H,1,3-4,7-8H2
    ,(H,19,20,22);
    CRZJAUQQVQGZNE-UHFFFAOYSA-N    		 c1ccc(cc1)N2C(=O)C=C(C(=N2)c3[nH]cnn3)NC
    4CCCCC4; O=C1C=C(NC2CCCCC2)C(=NN1c3ccccc
    3)c4[nH]cnn4; O=C2C=C(C(=NN2c1ccccc1)c3n
    ncn3)NC4CCCCC4    		 5-(cyclohexylamino)-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
    30226 JW8
    ZINC000169745098    		 2 C9 H12 B N O4 S InChI=1S/C9H12BNO4S/c12-1
    0(13)8-2-4-9(5-3-8)16(14,
    15)11-6-1-7-11/h2-5,12-13
    H,1,6-7H2;
    IOGLONDWRZETTA-UHFFFAOYSA-N    		 B(c1ccc(cc1)S(=O)(=O)N2CCC2)(O)O; OB(O)c
    1ccc(cc1)[S](=O)(=O)N2CCC2; c1(ccc(B(O)O
    )cc1)S(=O)(N2CCC2)=O    		 {4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid
    30227 JW9
    CHEMBL5173886    		 3 C20 H21 N O InChI=1S/C20H21NO/c1-15(2
    1(2)14-16-10-12-18(22)13-
    11-16)19-9-5-7-17-6-3-4-8
    -20(17)19/h3-13,15,22H,14
    H2,1-2H3/t15-/m1/s1;
    QFTKMDZKABQMHI-OAHLLOKOSA-N    		 C[C@H](c1cccc2c1cccc2)N(C)Cc3ccc(cc3)O;
    C[CH](N(C)Cc1ccc(O)cc1)c2cccc3ccccc23; O
    c1ccc(CN(C)C(C)c2cccc3ccccc32)cc1; C[C@@
    H](N(C)Cc1ccc(O)cc1)c2cccc3ccccc23; CC(c
    1cccc2c1cccc2)N(C)Cc3ccc(cc3)O    		 4-({methyl[(1R)-1-(naphthalen-1-yl)ethyl]amino}methyl)phenol
    30228 JWA
    CHEMBL4569631    		 3 C19 H25 N3 O4 S InChI=1S/C19H25N3O4S/c1-1
    2-8-9-15(19-13(2)21-26-17
    (19)11-20-14(3)23)10-18(1
    2)27(24,25)22-16-6-4-5-7-
    16/h8-10,16,22H,4-7,11H2,
    1-3H3,(H,20,23);
    WUVRAMLGTYQHNJ-UHFFFAOYSA-N    		 Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3CNC(
    =O)C)C; CC(=O)NCc1onc(C)c1c2ccc(C)c(c2)[
    S](=O)(=O)NC3CCCC3; c1c(c(ccc1c2c(noc2CN
    C(=O)C)C)C)S(=O)(=O)NC3CCCC3    		 N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide
    30229 JWB
    CHEMBL4584014
    ZINC000002573368    		 1 C11 H13 N O4 InChI=1S/C11H13NO4/c13-7(
    14)4-12-10(15)8-5-1-2-6(3
    -5)9(8)11(12)16/h5-6,8-9H
    ,1-4H2,(H,13,14)/t5-,6+,8
    -,9+;
    VYOORNQXSKWLPQ-RNMOGIQJSA-N    		 OC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@
    H]2C1=O; C1CC2CC1C3C2C(=O)N(C3=O)CC(=O)O
    ; OC(=O)CN1C(=O)[CH]2[CH]3CC[CH](C3)[CH]
    2C1=O; C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C(=
    O)N(C3=O)CC(=O)O    		 2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic acid
    30230 JWC 4 C18 H19 N7 O2 InChI=1S/C18H19N7O2/c1-27
    -18-15(22-13(10-21-18)11-
    4-5-11)17(26)20-8-6-14-23
    -16(25-24-14)12-3-2-7-19-
    9-12/h2-3,7,9-11H,4-6,8H2
    ,1H3,(H,20,26)(H,23,24,25
    );
    HRLMKMIYCGADFK-UHFFFAOYSA-N    		 COc1ncc(nc1C(=O)NCCc1nc(n[NH]1)c1cnccc1)
    C1CC1; COc1ncc(nc1C(=O)NCCc2[nH]nc(n2)c3
    cccnc3)C4CC4; COc1c(nc(cn1)C2CC2)C(=O)NC
    Cc3[nH]nc(n3)c4cccnc4    		 6-cyclopropyl-3-methoxy-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine-2-carboxamide
    30231 JWD
    CHEMBL4514160    		 4 C19 H17 N3 O2 InChI=1S/C19H17N3O2/c1-10
    -18(12(3)23-21-10)14-8-16
    (19-11(2)22-24-13(19)4)15
    -6-5-7-20-17(15)9-14/h5-9
    H,1-4H3;
    FMFYPUWWJKSKRP-UHFFFAOYSA-N    		 Cc1onc(C)c1c2cc3ncccc3c(c2)c4c(C)onc4C;
    Cc1c(c(on1)C)c2cc(c3cccnc3c2)c4c(noc4C)C
    ; c1c(cc3c(c1c2c(noc2C)C)cccn3)c4c(noc4C
    )C    		 5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline
    30232 JWE
    CHEMBL4471729    		 1 C13 H8 Br F N4 InChI=1S/C13H8BrFN4/c14-9
    -6-18-13(16)12-8(9)1-2-10
    (19-12)7-3-4-17-11(15)5-7
    /h1-6H,(H2,16,18);
    KARJFNUGCLEZKM-UHFFFAOYSA-N    		 c1cc(nc2c1c(cnc2N)Br)c3ccnc(c3)F; Nc1ncc
    (Br)c2ccc(nc12)c3ccnc(F)c3    		 5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine
    30233 JWF
    CHEMBL3139285
    ZINC000095921397    		 2 C23 H23 Cl N8 O InChI=1S/C23H23ClN8O/c1-3
    0-10-12-31(13-11-30)18-8-
    4-17(5-9-18)27-20-14-21(3
    3)32(19-6-2-16(24)3-7-19)
    29-22(20)23-25-15-26-28-2
    3/h2-9,14-15,27H,10-13H2,
    1H3,(H,25,26,28);
    QFOJWYRWOUEPJP-UHFFFAOYSA-N    		 Clc5ccc(N4N=C(c1ncnn1)C(Nc3ccc(N2CCN(C)C
    C2)cc3)=CC4=O)cc5; CN1CCN(CC1)c2ccc(cc2)
    NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(cc5)Cl;
    CN1CCN(CC1)c2ccc(NC3=CC(=O)N(N=C3c4[nH]
    ncn4)c5ccc(Cl)cc5)cc2    		 5-[4-(4-methylpiperazin-1-yl)phenylamino]-2-(4-chlorophenyl)-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
    30234 JWG
    ZINC000037792768    		 1 C7 H11 N O5 InChI=1S/C7H11NO5/c9-5(1-
    2-6(10)11)8-4-3-7(12)13/h
    1-4H2,(H,8,9)(H,10,11)(H,
    12,13);
    NFQWOKKYYQQDCQ-UHFFFAOYSA-N    		 OC(=O)CCNC(=O)CCC(O)=O; C(CC(=O)O)C(=O)N
    CCC(=O)O    		 4-(3-hydroxy-3-oxopropylamino)-4-oxidanylidene-butanoic acid
    30235 JWH
    ZINC000003157900    		 1 C15 H21 N O3 InChI=1S/C15H21NO3/c1-2-3
    -4-5-6-11-14(17)16-13-10-
    8-7-9-12(13)15(18)19/h7-1
    0H,2-6,11H2,1H3,(H,16,17)
    (H,18,19);
    DIBJPKPIMHBNDD-UHFFFAOYSA-N    		 CCCCCCCC(=O)Nc1ccccc1C(=O)O; CCCCCCCC(=O
    )Nc1ccccc1C(O)=O    		 2-(octanoylamino)benzoic acid
    30236 JWI 1 C26 H35 N3 O3 InChI=1S/C26H35N3O3/c1-26
    (2,3)20-11-13-22(14-12-20
    )29(23(31)15-17-30)24(19-
    8-7-16-27-18-19)25(32)28-
    21-9-5-4-6-10-21/h7-8,11-
    14,16,18,21,24,30H,4-6,9-
    10,15,17H2,1-3H3,(H,28,32
    )/t24-/m1/s1;
    JJHAFSMKINYTFD-XMMPIXPASA-N    		 CC(C)(C)c1ccc(cc1)N([C@@H](C(=O)NC2CCCCC
    2)c3cccnc3)C(=O)CCO; CC(C)(C)c1ccc(cc1)N
    ([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)CCO;
    CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2
    )c3cccnc3)C(=O)CCO; CC(C)(C)c1ccc(cc1)N(
    C(=O)CCO)C(c1cccnc1)C(=O)NC1CCCCC1; CC(C
    )(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC
    3)C(=O)CCO    		 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide
    30237 JWJ 4 C19 H20 N4 O2 S2 InChI=1S/C19H20N4O2S2/c1-
    10(2)25-17-11(3)7-20-15(1
    2(17)4)8-27(24)19-22-13-5
    -6-14-18(16(13)23-19)26-9
    -21-14/h5-7,9-10H,8H2,1-4
    H3,(H,22,23)/t27-/m1/s1;
    IEJGBUCGEJTHJK-HHHXNRCGSA-N    		 CC(C)Oc1c(C)cnc(C[S](=O)c2[nH]c3c(ccc4nc
    sc34)n2)c1C; CC(C)Oc1c(C)cnc(C[S@@](=O)c
    2[nH]c3c(ccc4ncsc34)n2)c1C; Cc1cnc(c(c1O
    C(C)C)C)CS(=O)c2[nH]c3c(n2)ccc4c3scn4; C
    C(C)Oc1c(C)c(ncc1C)CS(=O)c1nc2ccc3ncsc3c
    2[NH]1    		 7-[(3,5-dimethyl-4-propan-2-yloxy-pyridin-2-yl)methyl-oxidanyl-$l^{3}-sulfanyl]-8~{H}-imidazo[4,5-g][1,3]benzothiazole
    30238 JWK
    CHEMBL4527085    		 1 C16 H15 F N4 O InChI=1S/C16H15FN4O/c1-16
    (2,22)11-8-20-15(18)14-10
    (11)3-4-12(21-14)9-5-6-19
    -13(17)7-9/h3-8,22H,1-2H3
    ,(H2,18,20);
    XVUSMHCLFMFBQR-UHFFFAOYSA-N    		 CC(C)(c1cnc(c2c1ccc(n2)c3ccnc(c3)F)N)O;
    CC(C)(O)c1cnc(N)c2nc(ccc12)c3ccnc(F)c3    		 2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol
    30239 JWL 1 C19 H27 N5 O4 InChI=1S/C19H27N5O4/c1-14
    (26)17(13-25)23-19(28)16(
    12-15-8-4-2-5-9-15)22-18(
    27)10-6-3-7-11-21-24-20/h
    2,4-5,8-9,13-14,16-17,26H
    ,3,6-7,10-12H2,1H3,(H,22,
    27)(H,23,28)/t14-,16-,17-
    /m1/s1;
    JYMVTDPABCQINZ-DJIMGWMZSA-N    		 C[C@H]([C@@H](C=O)NC(=O)[C@@H](Cc1ccccc1
    )NC(=O)CCCCCN=[N+]=[N-])O; C[CH](O)[CH](
    NC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[
    N-])C=O; CC(C(C=O)NC(=O)C(Cc1ccccc1)NC(=
    O)CCCCCN=[N+]=[N-])O; C[C@@H](O)[C@H](NC
    (=O)[C@@H](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[
    N-])C=O    		 6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide;
    Beta-lactone antibacterial agent (open form)
    30240 JWM 1 C19 H22 N2 O6 S InChI=1S/C19H22N2O6S/c1-1
    9(2,28(3,26)27)16(18(24)2
    1-25)20-17(23)15-11-9-14(
    10-12-15)8-6-4-5-7-13-22/
    h9-12,16,22,25H,7,13H2,1-
    3H3,(H,20,23)(H,21,24)/t1
    6-/m1/s1;
    RFKFCSZMHYSIDP-MRXNPFEDSA-N    		 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#C
    C#CCCO)S(=O)(=O)C; CC(C)([CH](NC(=O)c1cc
    c(cc1)C#CC#CCCO)C(=O)NO)[S](C)(=O)=O; CC
    (C)([C@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O
    )NO)[S](C)(=O)=O; CC(C)(C(C(=O)NO)NC(=O)
    c1ccc(cc1)C#CC#CCCO)S(=O)(=O)C; N(C(C(=O
    )NO)C(C)(C)S(C)(=O)=O)C(c1ccc(C#CC#CCCO)
    cc1)=O    		 N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
    30241 JWN
    CHEMBL4531334    		 3 C28 H30 N6 O2 InChI=1S/C28H30N6O2/c1-28
    (2,27(36)33-16-14-32(3)15
    -17-33)23-7-4-21(5-8-23)2
    6(35)31-24-19-34-18-22(6-
    9-25(34)30-24)20-10-12-29
    -13-11-20/h4-13,18-19H,14
    -17H2,1-3H3,(H,31,35);
    IEFFSHLHNYVSEF-UHFFFAOYSA-N    		 CC(C)(c1ccc(cc1)C(=O)Nc2cn3cc(ccc3n2)c4c
    cncc4)C(=O)N5CCN(CC5)C; CN1CCN(CC1)C(=O)
    C(C)(C)c2ccc(cc2)C(=O)Nc3cn4cc(ccc4n3)c5
    ccncc5    		 4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide
    30242 JWO 1 C27 H37 N3 O3 InChI=1S/C27H37N3O3/c1-26
    (2,3)20-13-15-22(16-14-20
    )30(25(32)27(4,5)33)23(19
    -10-9-17-28-18-19)24(31)2
    9-21-11-7-6-8-12-21/h9-10
    ,13-18,21,23,33H,6-8,11-1
    2H2,1-5H3,(H,29,31)/t23-/
    m1/s1;
    MEDOTIMNIRNAQI-HSZRJFAPSA-N    		 CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)
    c3cccnc3)C(=O)C(C)(C)O; CC(C)(C)c1ccc(cc
    1)N(C(=O)C(C)(C)O)C(c1cccnc1)C(=O)NC1CCC
    CC1; CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O
    )NC3CCCCC3)C(=O)C(C)(C)O; CC(C)(C)c1ccc(
    cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc3)C(=
    O)C(C)(C)O; CC(C)(C)c1ccc(cc1)N([C@H](c2
    cccnc2)C(=O)NC3CCCCC3)C(=O)C(C)(C)O    		 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
    30243 JWP 1 C22 H26 N2 O7 S InChI=1S/C22H26N2O7S/c1-2
    2(2,32(29,30)15-17-13-31-
    14-17)19(21(27)24-28)23-2
    0(26)18-10-8-16(9-11-18)7
    -5-3-4-6-12-25/h8-11,17,1
    9,25,28H,6,12-15H2,1-2H3,
    (H,23,26)(H,24,27)/t19-/m
    0/s1;
    HUQFNHQVVJRSBA-IBGZPJMESA-N    		 CC(C)([C@@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C
    (=O)NO)[S](=O)(=O)CC2COC2; CC(C)([CH](NC
    (=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(
    =O)CC2COC2; C(S(C(C)(C(C(=O)NO)NC(c1ccc(
    C#CC#CCCO)cc1)=O)C)(=O)=O)C2COC2; CC(C)(
    C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O
    )(=O)CC2COC2; CC(C)([C@@H](C(=O)NO)NC(=O
    )c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2    		 N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
    30244 JWQ
    CHEMBL4792639    		 1 C14 H9 F3 N4 O3 S InChI=1S/C14H9F3N4O3S/c1-
    24-10-5-7(2-3-9(10)22)4-8
    (6-18)11(23)19-13-21-20-1
    2(25-13)14(15,16)17/h2-5,
    22H,1H3,(H,19,21,23)/b8-4
    +;
    OVZPTQXGZKJHGH-XBXARRHUSA-N    		 COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(nn2)C(
    F)(F)F; COc1cc(ccc1O)/C=C(\C#N)/C(=O)Nc2
    nnc(s2)C(F)(F)F; COc1cc(ccc1O)C=C(C#N)C(
    =O)Nc2nnc(s2)C(F)(F)F; COc1cc(ccc1O)C=C(
    C#N)C(=O)Nc2sc(nn2)C(F)(F)F    		 (~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
    30245 JWR 4 C18 H11 Cl2 N5 O InChI=1S/C18H11Cl2N5O/c19
    -15-13(6-8-21-16(15)20)18
    (26)22-12-7-9-25-14(10-12
    )23-17(24-25)11-4-2-1-3-5
    -11/h1-10H,(H,22,26);
    ZOMFEZZBRUREBY-UHFFFAOYSA-N    		 Clc1nccc(c1Cl)C(=O)Nc1ccn2nc(nc2c1)c1ccc
    cc1; c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4cc
    nc(c4Cl)Cl; Clc1nccc(C(=O)Nc2ccn3nc(nc3c
    2)c4ccccc4)c1Cl    		 2,3-dichloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
    30246 JWS
    CHEMBL1327043
    ZINC000036387975    		 2 C10 H11 N5 O2 InChI=1S/C10H11N5O2/c1-17
    -5-2-3-7(16)6(4-5)8-13-9(
    11)15-10(12)14-8/h2-4,16H
    ,1H3,(H4,11,12,13,14,15);
    OQGZVJIFCDXDFS-UHFFFAOYSA-N    		 COc1ccc(c(c1)c2nc(nc(n2)N)N)O; n1c(nc(nc
    1c2c(O)ccc(OC)c2)N)N; COc1ccc(O)c(c1)c2n
    c(N)nc(N)n2    		 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol
    30247 JWT
    ZINC000095921414    		 4 C18 H17 F N4 O4 S InChI=1S/C18H17FN4O4S/c1-
    22(28(26,27)14-9-7-13(19)
    8-10-14)15-16(20)23(18(25
    )21-17(15)24)11-12-5-3-2-
    4-6-12/h2-10H,11,20H2,1H3
    ,(H,21,24,25);
    NBJLHGBRFRTIKT-UHFFFAOYSA-N    		 CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)N)S(=O)(=
    O)c3ccc(cc3)F; CN(C1=C(N)N(Cc2ccccc2)C(=
    O)NC1=O)[S](=O)(=O)c3ccc(F)cc3; Fc1ccc(c
    c1)S(=O)(=O)N(C2=C(N)N(C(=O)NC2=O)Cc3ccc
    cc3)C    		 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide
    30248 JWV
    CHEMBL5396682    		 1 C19 H20 N2 O7 S InChI=1S/C19H20N2O7S/c1-2
    8-19(12-29(26,27)13-19)16
    (18(24)21-25)20-17(23)15-
    9-7-14(8-10-15)6-4-2-3-5-
    11-22/h7-10,16,22,25H,5,1
    1-13H2,1H3,(H,20,23)(H,21
    ,24)/t16-/m1/s1;
    QVQHZORAUGAARX-MRXNPFEDSA-N    		 COC1(C[S](=O)(=O)C1)[CH](NC(=O)c2ccc(cc2
    )C#CC#CCCO)C(=O)NO; COC1(CS(=O)(=O)C1)[C
    @@H](C(=O)NO)NC(=O)c2ccc(cc2)C#CC#CCCO;
    COC1(CS(=O)(=O)C1)C(C(=O)NO)NC(=O)c2ccc(
    cc2)C#CC#CCCO; C(CO)C#CC#Cc1ccc(cc1)C(=O
    )NC(C2(CS(C2)(=O)=O)OC)C(=O)NO; COC1(C[S
    ](=O)(=O)C1)[C@H](NC(=O)c2ccc(cc2)C#CC#C
    CCO)C(=O)NO    		 N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
    30249 JWW
    CHEMBL2426244
    ZINC000008436860    		 3 C16 H21 N O2 InChI=1S/C16H21NO2/c1-2-3
    -4-5-6-11-14-16(19)15(18)
    12-9-7-8-10-13(12)17-14/h
    7-10,19H,2-6,11H2,1H3,(H,
    17,18);
    CEIUIHOQDSVZJQ-UHFFFAOYSA-N    		 CCCCCCCc1c(c(c2ccccc2n1)O)O; CCCCCCCc1nc
    2ccccc2c(O)c1O    		 2-heptylquinoline-3,4-diol
    30250 JWX
    CHEMBL5182315    		 6 C22 H22 N2 InChI=1S/C22H22N2/c1-16(1
    9-12-7-9-17-8-3-4-10-20(1
    7)19)24(2)15-18-14-23-22-
    13-6-5-11-21(18)22/h3-14,
    16,23H,15H2,1-2H3/t16-/m1
    /s1;
    SKQKRKDBQBKZJK-MRXNPFEDSA-N    		 C[CH](N(C)Cc1c[nH]c2ccccc12)c3cccc4ccccc
    34; CC(c1cccc2c1cccc2)N(C)Cc3c[nH]c4c3cc
    cc4; C[C@H](c1cccc2c1cccc2)N(C)Cc3c[nH]c
    4c3cccc4; C[C@@H](N(C)Cc1c[nH]c2ccccc12)
    c3cccc4ccccc34; CC(c1cccc2ccccc21)N(C)Cc
    1c[NH]c2ccccc21    		 (1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine
    30251 JWY 1 C24 H21 Cl F N5 O2 InChI=1S/C24H21ClFN5O2/c1
    -3-31-21-12-22(27-2)28-13
    -14(21)9-17(23(31)32)16-1
    0-20(19(26)11-18(16)25)30
    -24(33)29-15-7-5-4-6-8-15
    /h4-13H,3H2,1-2H3,(H,27,2
    8)(H2,29,30,33);
    VWSRPILDGFSBIY-UHFFFAOYSA-N    		 CCN1c2cc(ncc2C=C(C1=O)c3cc(c(cc3Cl)F)NC(
    =O)Nc4ccccc4)NC; CCN1C(=O)C(=Cc2cnc(NC)c
    c12)c3cc(NC(=O)Nc4ccccc4)c(F)cc3Cl; c2c(
    NC(Nc1ccccc1)=O)c(cc(c2C=3C(=O)N(c4c(C=3
    )cnc(c4)NC)CC)Cl)F    		 N-{4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-N'-phenylurea
    30252 JWZ 4 C35 H57 N7 O2 InChI=1S/C35H57N7O2/c1-33
    (2)28-11-10-27(30(33)24-2
    8)12-19-39-20-15-35(16-21
    -39)31(43)41(26-42(35)29-
    8-5-4-6-9-29)18-7-17-38(3
    )25-34(44)13-22-40(23-14-
    34)32(36)37/h4-6,8-9,27-2
    8,30,44H,7,10-26H2,1-3H3,
    (H3,36,37)/t27-,28-,30-/m
    0/s1;
    BOKDSYBHRKGRCS-XEVVZDEMSA-N    		 CN(CCCN1CN(c2ccccc2)[C@]3(CCN(CC[C@@H]4C
    C[C@H]5C[C@@H]4C5(C)C)CC3)C1=O)CC6(O)CCN
    (CC6)C(N)=N; CN(CCCN1CN(c2ccccc2)[C]3(CC
    N(CC[CH]4CC[CH]5C[CH]4C5(C)C)CC3)C1=O)CC
    6(O)CCN(CC6)C(N)=N; [H]/N=C(/N)\N1CCC(CC
    1)(CN(C)CCCN2CN(C3(C2=O)CCN(CC3)CC[C@@H]
    4CC[C@H]5C[C@@H]4C5(C)C)c6ccccc6)O; CC1(
    C2CCC(C1C2)CCN3CCC4(CC3)C(=O)N(CN4c5cccc
    c5)CCCN(C)CC6(CCN(CC6)C(=N)N)O)C    		 4-(((3-(8-(2-((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)ethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)propyl)(methyl)amino)methyl)-4-hydroxypiperidine-1-carboximidamide
    30253 JX0
    ZINC000002406940    		 4 C18 H18 Cl N3 O S InChI=1S/C18H18ClN3OS/c1-
    12-15-11-16(17(23)21-9-3-
    2-4-10-21)24-18(15)22(20-
    12)14-7-5-13(19)6-8-14/h5
    -8,11H,2-4,9-10H2,1H3;
    XIGJPULZGSRFEL-UHFFFAOYSA-N    		 Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)N4CCCC
    C4; Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)N4
    CCCCC4; Clc1ccc(cc1)n1nc(C)c2cc(sc21)C(=
    O)N1CCCCC1    		 [1-(4-chlorophenyl)-3-methyl-1H-thieno[2,3-c]pyrazol-5-yl](piperidin-1-yl)methanone
    30254 JX1 1 C28 H23 N3 O5 InChI=1S/C28H23N3O5/c1-15
    -6-11-19(20-5-4-12-29-26(
    15)20)21-13-22(24(34)14-2
    3(21)33)27-25(28(36-31-27
    )30-16(2)32)17-7-9-18(35-
    3)10-8-17/h4-14,33-34H,1-
    3H3,(H,30,32);
    KKYMWBFTVXNUET-UHFFFAOYSA-N    		 Cc1ccc(c2c1nccc2)c3cc(c(cc3O)O)c4c(c(on4
    )NC(=O)C)c5ccc(cc5)OC; COc1ccc(cc1)c2c(N
    C(C)=O)onc2c3cc(c(O)cc3O)c4ccc(C)c5ncccc
    45    		 N-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide
    30255 JX2
    CHEMBL4464777    		 5 C30 H33 N3 O4 InChI=1S/C30H33N3O4/c1-36
    -27-16-14-22(19-21(27)15-
    17-28(34)31-20-24-11-8-18
    -37-24)29-25-12-6-7-13-26
    (25)30(35)33(32-29)23-9-4
    -2-3-5-10-23/h6-8,11,14,1
    6,18-19,23,25-26H,2-5,9-1
    0,12-13,20H2,1H3,(H,31,34
    )/t25-,26+/m0/s1;
    LKXRSFQDUFXVGE-IZZNHLLZSA-N    		 COc1ccc(cc1C#CC(=O)NCc2ccco2)C3=NN(C(=O)
    [C@H]4[C@@H]3CC=CC4)C5CCCCCC5; COc1ccc(c
    c1C#CC(=O)NCc2ccco2)C3=NN(C(=O)C4C3CC=CC
    4)C5CCCCCC5; COc1ccc(cc1C#CC(=O)NCc2occc
    2)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35;
    COc1ccc(cc1C#CC(=O)NCc2occc2)C3=NN(C4CC
    CCCC4)C(=O)[C@@H]5CC=CC[C@H]35    		 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide
    30256 JX4 4 C21 H23 N7 O InChI=1S/C21H23N7O/c1-27-
    12-14(9-24-27)16-13-28-18
    (11-23-21(28)8-19(16)29-2
    )17-4-3-5-20(26-17)25-15-
    6-7-22-10-15/h3-5,8-9,11-
    13,15,22H,6-7,10H2,1-2H3,
    (H,25,26)/t15-/m1/s1;
    IALDYVNFZAPNJV-OAHLLOKOSA-N    		 Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4cccc(n4)NC5
    CCNC5; Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4cccc
    (n4)N[C@@H]5CCNC5; c1c(c(OC)cc2ncc(n12)c
    3nc(ccc3)NC4CNCC4)c5cn(C)nc5; COc1cc2ncc
    (n2cc1c3cnn(C)c3)c4cccc(N[CH]5CCNC5)n4;
    COc1cc2ncc(n2cc1c3cnn(C)c3)c4cccc(N[C@@H
    ]5CCNC5)n4    		 6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine
    30257 JX5
    CHEMBL4590944    		 1 C20 H25 I N4 O9 InChI=1S/C20H25IN4O9/c21-
    12-5-3-11(4-6-12)17(29)22
    -9-1-2-15(26)24-14(19(32)
    33)10-23-20(34)25-13(18(3
    0)31)7-8-16(27)28/h3-6,13
    -14H,1-2,7-10H2,(H,22,29)
    (H,24,26)(H,27,28)(H,30,3
    1)(H,32,33)(H2,23,25,34)/
    t13-,14+/m0/s1;
    AOGSPOQTLUVJFT-UONOGXRCSA-N    		 c1cc(ccc1C(=O)NCCCC(=O)NC(CNC(=O)NC(CCC(
    =O)O)C(=O)O)C(=O)O)I; c1cc(ccc1C(=O)NCCC
    C(=O)N[C@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O
    )O)C(=O)O)I; OC(=O)CC[C@H](NC(=O)NC[C@@H
    ](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)
    =O; OC(=O)CC[CH](NC(=O)NC[CH](NC(=O)CCCN
    C(=O)c1ccc(I)cc1)C(O)=O)C(O)=O    		 (2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid
    30258 JX6 1 C22 H33 N3 O5 InChI=1S/C22H33N3O5/c1-22
    (2,3)12-18(25-21(29)30-14
    -15-7-5-4-6-8-15)20(28)24
    -17(13-26)11-16-9-10-23-1
    9(16)27/h4-8,16-18,26H,9-
    14H2,1-3H3,(H,23,27)(H,24
    ,28)(H,25,29)/t16-,17+,18
    -/m0/s1;
    GVWXWUJUDUDFRS-KSZLIROESA-N    		 CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C
    @H](CO)C[C@@H]2CCNC2=O; CC(C)(C)C[CH](NC
    (=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2
    =O; CC(C)(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(
    CC1CCNC1=O)CO; CC(C)(C)C[C@@H](C(=O)N[C@
    @H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2;
    CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)
    OCc2ccccc2    		 N~2~-[(benzyloxy)carbonyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
    30259 JX7
    ZINC000001529743    		 1 C6 H11 N3 O3 InChI=1S/C6H11N3O3/c7-6(8
    )9-3-1-2-4(10)5(11)12/h1-
    3H2,(H,11,12)(H4,7,8,9);
    ARBHXJXXVVHMET-UHFFFAOYSA-N    		 [H]/N=C(/N)\NCCCC(=O)C(=O)O; NC(=N)NCCCC
    (=O)C(O)=O; O=C(CCCNC(=N)\N)C(O)=O; C(CC
    (=O)C(=O)O)CNC(=N)N    		 5-carbamimidamido-2-oxopentanoic acid
    30260 JX8
    CHEMBL1406064
    ZINC000036381407    		 3 C10 H7 N5 O InChI=1S/C10H7N5O/c16-8-4
    -3-7(10-12-14-15-13-10)6-
    2-1-5-11-9(6)8/h1-5,16H,(
    H,12,13,14,15);
    COSOIVLLWHGBPW-UHFFFAOYSA-N    		 c1cc2c(ccc(c2nc1)O)c3[nH]nnn3; Oc1ccc(c2
    [nH]nnn2)c3cccnc13    		 5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol
    30261 JX9
    CHEMBL4928131
    ZINC000004225170    		 4 C12 H17 N5 InChI=1S/C12H17N5/c1-17(9
    -5-3-2-4-6-9)12-10-11(14-
    7-13-10)15-8-16-12/h7-9H,
    2-6H2,1H3,(H,13,14,15,16);
    OZPJIMVEOOWKCR-UHFFFAOYSA-N    		 CN(c1ncnc2nc[NH]c12)C1CCCCC1; CN(c1c2c(n
    c[nH]2)ncn1)C3CCCCC3; CN(C1CCCCC1)c2ncnc
    3nc[nH]c23    		 N-cyclohexyl-N-methyl-7H-purin-6-amine
    30262 JXA 1 C13 H14 Cl2 N4 O2 InChI=1S/C13H14Cl2N4O2/c1
    4-8-1-7(2-9(15)3-8)10-5-1
    9(18-17-10)6-11-13(21)12(
    20)4-16-11/h1-3,5,11-13,1
    6,20-21H,4,6H2/t11-,12-,1
    3+/m1/s1;
    QVWPLFTVMWIDFF-UPJWGTAASA-N    		 O[CH]1CN[CH](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)
    [CH]1O; O[C@@H]1CN[C@H](Cn2cc(nn2)c3cc(C
    l)cc(Cl)c3)[C@@H]1O; c1c(cc(cc1Cl)Cl)c2c
    n(nn2)CC3C(C(CN3)O)O; C1(C(CNC1Cn3cc(c2c
    c(cc(Cl)c2)Cl)nn3)O)O; c1c(cc(cc1Cl)Cl)c
    2cn(nn2)C[C@@H]3[C@@H]([C@@H](CN3)O)O    		 (2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol
    30263 JXB 1 C9 H11 Br N8 InChI=1S/C9H11BrN8/c10-9-
    16-6-7(11)13-5-14-8(6)18(
    9)4-2-1-3-15-17-12/h5H,1-
    4H2,(H2,11,13,14);
    UOIUSKVGBLVETF-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(c(n2)Br)CCCCN=[N+]=[N-])N;
    Nc1ncnc2n(CCCCN=[N+]=[N-])c(Br)nc12    		 9-(4-azidobutyl)-8-bromanyl-purin-6-amine
    30264 JXD 1 C46 H78 N2 O17 P2 InChI=1S/C46H78N2O17P2/c1
    -29(2)15-10-16-30(3)17-11
    -18-31(4)19-12-20-32(5)21
    -13-22-33(6)23-14-24-34(7
    )25-26-60-66(56,57)65-67(
    58,59)64-46-40(48-36(9)52
    )43(55)44(38(28-50)62-46)
    63-45-39(47-35(8)51)42(54
    )41(53)37(27-49)61-45/h15
    ,17,19,21,23,25,37-46,49-
    50,53-55H,10-14,16,18,20,
    22,24,26-28H2,1-9H3,(H,47
    ,51)(H,48,52)(H,56,57)(H,
    58,59)/b30-17+,31-19+,32-
    21-,33-23-,34-25-/t37-,38
    -,39+,40-,41-,42-,43-,44-
    ,45+,46-/m1/s1;
    MUXGVGLOWSLCMK-NSGWRCNHSA-N    		 CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC
    CC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH
    ](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[
    CH]2NC(C)=O)[CH](O)[CH]1NC(C)=O; C1(O)C(
    O)C(C(OC1CO)OC2C(O)C(C(OC2CO)OP(=O)(OP(O
    )(OC[C@H]=C(CC[C@H]=C(C)CC[C@H]=C(CC\C=C
    (\CC\C=C(/C)CC[C@H]=C(C)C)C)C)C)=O)O)NC(
    C)=O)NC(C)=O; CC(=CCC/C(=C/CC/C(=C/CC/C(
    =C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[
    C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[
    C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)
    NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)C; CC(C
    )=CCC/C(C)=C/CC/C(C)=C/CC\C(C)=C/CC\C(C)
    =C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@
    H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C
    @@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C
    @H]1NC(C)=O; CC(=CCCC(=CCCC(=CCCC(=CCCC(
    =CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1
    )CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)NC(=O
    )C)C)C)C)C)C)C
    30265 JXE 1 C9 H11 Br2 N5 InChI=1S/C9H11Br2N5/c10-3
    -1-2-4-16-8-6(15-9(16)11)
    7(12)13-5-14-8/h5H,1-4H2,
    (H2,12,13,14);
    VZDKFJGKRZGJKU-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(c(n2)Br)CCCCBr)N; Nc1ncnc2
    n(CCCCBr)c(Br)nc12    		 8-bromanyl-9-(4-bromanylbutyl)purin-6-amine
    30266 JXF
    ZINC000001621018    		 4 C16 H20 N2 O6 S InChI=1S/C16H20N2O6S/c1-1
    6(2)12(15(22)23)18-13(25-
    16)11(14(20)21)17-10(19)8
    -24-9-6-4-3-5-7-9/h3-7,11
    -13,18H,8H2,1-2H3,(H,17,1
    9)(H,20,21)(H,22,23)/t11-
    ,12-,13+/m0/s1;
    FJTUHYOOCYRLJI-RWMBFGLXSA-N    		 CC1(C(NC(S1)C(C(=O)O)NC(=O)COc2ccccc2)C(
    =O)O)C; CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC
    (=O)COc2ccccc2)C(O)=O; CC1([C@@H](N[C@H]
    (S1)[C@@H](C(=O)O)NC(=O)COc2ccccc2)C(=O)
    O)C; CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](N
    C(=O)COc2ccccc2)C(O)=O    		 (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid
    30267 JXG 3 C8 H13 N3 O6 S InChI=1S/C8H13N3O6S/c1-5-
    2-6(10-17-18(14,15)16)3-1
    1(4-12)7(5)8(9)13/h2,4,6-
    7,10H,3H2,1H3,(H2,9,13)(H
    ,14,15,16)/t6-,7+/m1/s1;
    DDVLLOCREWHCBP-RQJHMYQMSA-N    		 CC1=C[C@H](CN([C@@H]1C(=O)N)C=O)NOS(=O)(
    =O)O; CC1=CC(CN(C1C(=O)N)C=O)NOS(=O)(=O)
    O; OS(=O)(=O)ONC1CN(C(C(=C1)C)C(=O)N)C=O
    ; CC1=C[CH](CN(C=O)[CH]1C(N)=O)NO[S](O)(
    =O)=O; CC1=C[C@H](CN(C=O)[C@@H]1C(N)=O)N
    O[S](O)(=O)=O    		 (2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide;
    ETX2514 bound form
    30268 JXH 1 C10 H12 Br N5 O InChI=1S/C10H12BrN5O/c11-
    10-15-7-8(12)13-5-14-9(7)
    16(10)6-3-1-2-4-17-6/h5-6
    H,1-4H2,(H2,12,13,14)/t6-
    /m1/s1;
    FIUISBLUSBJAII-ZCFIWIBFSA-N    		 Nc1ncnc2n([CH]3CCCCO3)c(Br)nc12; Nc1ncnc
    2n([C@H]3CCCCO3)c(Br)nc12; c1nc(c2c(n1)n
    (c(n2)Br)[C@H]3CCCCO3)N; c1nc(c2c(n1)n(c
    (n2)Br)C3CCCCO3)N    		 8-bromanyl-9-[(2~{R})-oxan-2-yl]purin-6-amine
    30269 JXI 4 C18 H16 N6 O InChI=1S/C18H16N6O/c1-23-
    11-14(12-6-4-3-5-7-12)20-
    16(23)9-8-15-21-17-13(18(
    25)22-15)10-19-24(17)2/h3
    -11H,1-2H3,(H,21,22,25)/b
    9-8+;
    QWEVUBZNBIDEBQ-CMDGGOBGSA-N    		 Cn1cc(nc1C=CC2=Nc3c(cnn3C)C(=O)N2)c4cccc
    c4; Cn1cc(nc1/C=C/C1=Nc2c(cnn2C)C(=O)N1)
    c1ccccc1; Cn1cc(nc1/C=C/C2=Nc3c(cnn3C)C(
    =O)N2)c4ccccc4; Cn1cc(nc1\C=C\C2=Nc3n(C)
    ncc3C(=O)N2)c4ccccc4; Cn1cc(nc1C=CC2=Nc3
    n(C)ncc3C(=O)N2)c4ccccc4    		 1-methyl-6-[(E)-2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethen-1-yl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    30270 JXJ 2 C14 H19 N5 O9 S2 InChI=1S/C14H19N5O9S2/c1-
    13(2,19-28-30(24,25)26)8(
    5-20)17-10(21)9(7-6-29-12
    (15)16-7)18-27-14(3-4-14)
    11(22)23/h5-6,8,19H,3-4H2
    ,1-2H3,(H2,15,16)(H,17,21
    )(H,22,23)(H,24,25,26)/b1
    8-9-/t8-/m1/s1;
    IGCRMLSJLQPZRL-ZWJKEBRUSA-N    		 CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=NOC1(
    CC1)C(O)=O)c2csc(N)n2)C=O; CC(C)([C@@H](
    C=O)NC(=O)/C(=N\OC1(CC1)C(=O)O)/c2csc(n2
    )N)NOS(=O)(=O)O; CC(C)(C(C=O)NC(=O)C(=NO
    C1(CC1)C(=O)O)c2csc(n2)N)NOS(=O)(=O)O; C
    C(C)(NO[S](O)(=O)=O)[C@H](NC(=O)\C(=N/OC
    1(CC1)C(O)=O)c2csc(N)n2)C=O    		 1-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid
    30271 JXK 1 C8 H11 Br N6 InChI=1S/C8H11BrN6/c9-8-1
    4-5-6(11)12-4-13-7(5)15(8
    )3-1-2-10/h4H,1-3,10H2,(H
    2,11,12,13);
    PUSZSAUISWVTAT-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(c(n2)Br)CCCN)N; NCCCn1c(Br
    )nc2c(N)ncnc12    		 9-(3-azanylpropyl)-8-bromanyl-purin-6-amine
    30272 JXL
    ZINC000169743756    		 6 C5 H6 B F3 N2 O2 InChI=1S/C5H6BF3N2O2/c1-1
    1-4(6(12)13)2-3(10-11)5(7
    ,8)9/h2,12-13H,1H3;
    XPUNXPPXMANQGF-UHFFFAOYSA-N    		 B(c1cc(nn1C)C(F)(F)F)(O)O; Cn1nc(cc1B(O)
    O)C(F)(F)F    		 [2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boronic acid
    30273 JXM
    CHEMBL4536755
    ZINC000114867562    		 1 C20 H23 F3 N4 O3 InChI=1S/C20H23F3N4O3/c21
    -20(22,23)16-6-7-26-18(29
    )12-17(25-8-10-30-11-9-25
    )24-19(26)27(16)13-15(28)
    14-4-2-1-3-5-14/h1-5,12,1
    5-16,28H,6-11,13H2/t15-,1
    6-/m0/s1;
    PZFUMOISBVVUGC-HOTGVXAUSA-N    		 O[CH](CN1[CH](CCN2C(=O)C=C(N=C12)N3CCOCC
    3)C(F)(F)F)c4ccccc4; c1ccc(cc1)C(CN2C(CC
    N3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F)O; FC(F
    )(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CC(O
    )c4ccccc4; O[C@@H](CN1[C@@H](CCN2C(=O)C=
    C(N=C12)N3CCOCC3)C(F)(F)F)c4ccccc4; c1cc
    c(cc1)[C@H](CN2[C@@H](CCN3C2=NC(=CC3=O)N
    4CCOCC4)C(F)(F)F)O    		 (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
    30274 JXN
    CHEMBL468633    		 1 C7 H8 Br N5 InChI=1S/C7H8BrN5/c1-2-13
    -6-4(12-7(13)8)5(9)10-3-1
    1-6/h3H,2H2,1H3,(H2,9,10,
    11);
    GACDSQLJMZANKT-UHFFFAOYSA-N    		 CCn1c(Br)nc2c(N)ncnc12; CCn1c2c(c(ncn2)N
    )nc1Br    		 8-bromanyl-9-ethyl-purin-6-amine
    30275 JXO 4 C8 H6 Cl N3 InChI=1S/C8H6ClN3/c9-5-1-
    2-6-7(3-5)11-4-8(10)12-6/
    h1-4H,(H2,10,12);
    OBVIIEVSLRCJSF-UHFFFAOYSA-N    		 Nc1cnc2cc(Cl)ccc2n1; c1cc2c(cc1Cl)ncc(n2
    )N; Clc1ccc2nc(N)cnc2c1    		 6-chloroquinoxalin-2-amine
    30276 JXP
    CHEMBL4582838    		 1 C18 H13 Cl F N5 O InChI=1S/C18H13ClFN5O/c19
    -14-5-4-11(10-2-1-3-13(20
    )7-10)6-12(14)9-26-15-8-1
    6(21)22-18-17(15)23-25-24
    -18/h1-8H,9H2,(H3,21,22,2
    3,24,25);
    ZMHGTFZMJCIDLN-UHFFFAOYSA-N    		 c1(cccc(c1)F)c2cc(c(cc2)Cl)COc4cc(nc3c4n
    nn3)N; Nc1cc(OCc2cc(ccc2Cl)c3cccc(F)c3)c
    4[nH]nnc4n1; c1cc(cc(c1)F)c2ccc(c(c2)COc
    3cc(nc4c3[nH]nn4)N)Cl    		 7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    30277 JXQ 1 C11 H13 N5 InChI=1S/C11H13N5/c1-2-3-
    4-5-6-16-8-15-9-10(12)13-
    7-14-11(9)16/h1,7-8H,3-6H
    2,(H2,12,13,14);
    VJWZTRUHTCSPRU-UHFFFAOYSA-N    		 Nc1ncnc2n(CCCCC#C)cnc12; C#CCCCCn1cnc2c1
    ncnc2N    		 9-hex-5-ynylpurin-6-amine
    30278 JXS
    CHEMBL4443052    		 6 C16 H15 N7 O InChI=1S/C16H15N7O/c1-23-
    6-5-12(21-23)11-4-2-3-10(
    7-11)9-24-13-8-14(17)18-1
    6-15(13)19-22-20-16/h2-8H
    ,9H2,1H3,(H3,17,18,19,20,
    22);
    WGMJNFFLMIILAZ-UHFFFAOYSA-N    		 c3c(COc2cc(nc1nnnc12)N)cccc3c4ccn(C)n4;
    Cn1ccc(n1)c2cccc(COc3cc(N)nc4nn[nH]c34)c
    2; Cn1ccc(n1)c2cccc(c2)COc3cc(nc4c3[nH]n
    n4)N    		 7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
    30279 JXT 1 C10 H10 Br N5 InChI=1S/C10H10BrN5/c1-2-
    3-4-5-16-9-7(15-10(16)11)
    8(12)13-6-14-9/h1,6H,3-5H
    2,(H2,12,13,14);
    WCMPBWUQKLZDKB-UHFFFAOYSA-N    		 Nc1ncnc2n(CCCC#C)c(Br)nc12; C#CCCCn1c2c(
    c(ncn2)N)nc1Br    		 8-bromanyl-9-pent-4-ynyl-purin-6-amine
    30280 JXV 4 C20 H19 N3 O3 InChI=1S/C20H19N3O3/c24-1
    7(14-4-2-1-3-5-14)12-21-2
    0-11-16(22-13-23-20)15-6-
    7-18-19(10-15)26-9-8-25-1
    8/h1-7,10-11,13,17,24H,8-
    9,12H2,(H,21,22,23)/t17-/
    m0/s1;
    GLHLIDXOLIDWKE-KRWDZBQOSA-N    		 c1ccc(cc1)C(CNc2cc(ncn2)c3ccc4c(c3)OCCO4
    )O; O[C@@H](CNc1cc(ncn1)c2ccc3OCCOc3c2)c
    4ccccc4; O[CH](CNc1cc(ncn1)c2ccc3OCCOc3c
    2)c4ccccc4; c1(ccc2c(c1)OCCO2)c3cc(ncn3)
    NCC(O)c4ccccc4; c1ccc(cc1)[C@H](CNc2cc(n
    cn2)c3ccc4c(c3)OCCO4)O    		 (1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol
    30281 JXW 1 C8 H10 Cl N5 InChI=1S/C8H10ClN5/c1-5-1
    3-6-7(10)11-4-12-8(6)14(5
    )3-2-9/h4H,2-3H2,1H3,(H2,
    10,11,12);
    XOAPLONMSUKXAM-UHFFFAOYSA-N    		 Cc1nc2c(N)ncnc2n1CCCl; Cc1nc2c(ncnc2n1CC
    Cl)N    		 9-(2-chloroethyl)-8-methyl-purin-6-amine
    30282 JXX
    ZINC000003219793    		 4 C12 H12 Cl N3 O InChI=1S/C12H12ClN3O/c13-
    12-14-10-4-2-1-3-9(10)11(
    15-12)16-5-7-17-8-6-16/h1
    -4H,5-8H2;
    NJBDGZVAZRMIFM-UHFFFAOYSA-N    		 Clc1nc(N2CCOCC2)c2ccccc2n1; Clc1nc2ccccc
    2c(n1)N3CCOCC3; c1ccc2c(c1)c(nc(n2)Cl)N3
    CCOCC3    		 2-chloro-4-(morpholin-4-yl)quinazoline
    30283 JXY
    CHEMBL507611
    ZINC000004098306    		 1 C17 H16 O5 InChI=1S/C17H16O5/c1-8-15
    (20)9(2)17-14(16(8)21)12(
    19)7-13(22-17)10-3-5-11(1
    8)6-4-10/h3-6,13,18,20-21
    H,7H2,1-2H3/t13-/m0/s1;
    DYHOLQACRGJEHX-ZDUSSCGKSA-N    		 Cc1c(c(c2c(c1O)C(=O)C[C@H](O2)c3ccc(cc3)
    O)C)O; Cc1c(O)c(C)c2O[CH](CC(=O)c2c1O)c3
    ccc(O)cc3; Cc1c(O)c(C)c2O[C@@H](CC(=O)c2
    c1O)c3ccc(O)cc3; Cc1c(c(c2c(c1O)C(=O)CC(
    O2)c3ccc(cc3)O)C)O    		 (2~{S})-2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one;
    Farrerol
    30284 JXZ 1 C8 H11 N5 O InChI=1S/C8H11N5O/c1-5-12
    -6-7(9)10-4-11-8(6)13(5)2
    -3-14/h4,14H,2-3H2,1H3,(H
    2,9,10,11);
    JSYNJZZGNMUJED-UHFFFAOYSA-N    		 Cc1nc2c(N)ncnc2n1CCO; Cc1nc2c(ncnc2n1CCO
    )N    		 2-(6-azanyl-8-methyl-purin-9-yl)ethanol
    30285 JY
    ZINC000033821377    		 2 C28 H38 O2 InChI=1S/C28H38O2/c1-19-9
    -12-25(30)18-23(19)11-10-
    22-7-5-15-28(3)26(13-14-2
    7(22)28)20(2)16-21-6-4-8-
    24(29)17-21/h4,6,8,10-11,
    17,20,25-27,29-30H,1,5,7,
    9,12-16,18H2,2-3H3/b22-10
    +,23-11-/t20-,25+,26-,27+
    ,28-/m1/s1;
    FUULLJKQLABNSA-YPMWTJJSSA-N    		 CC(Cc1cccc(c1)O)C2CCC3C2(CCCC3=CC=C4CC(C
    CC4=C)O)C; OC4CC(=C/C=C2\CCCC3(C)C(C(C)C
    c1cccc(O)c1)CCC23)/C(=C)CC4; C[C@H](Cc1c
    ccc(O)c1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/
    C=C4/C[C@@H](O)CCC4=C; C[CH](Cc1cccc(O)c
    1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)
    CCC4=C; C[C@H](Cc1cccc(c1)O)[C@H]2CC[C@@
    H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](CCC4=C)O)
    C    		 3-(2-{4-[2-(5-HYDROXY-2-METHYLENE-CYCLOHEXYLIDENE)-ETHYLIDENE]-7A-METHYL-OCTAHYDRO-INDEN-1-YL}-PROPYL)-PHENOL;
    22-(M-HYDROXYPHENYL)-23,24,25,26,27-PENTANOR VITAMIN D3
    30286 JY0 1 C23 H35 N3 O6 InChI=1S/C23H35N3O6/c1-15
    (32-23(2,3)4)19(26-22(30)
    31-14-16-8-6-5-7-9-16)21(
    29)25-18(13-27)12-17-10-1
    1-24-20(17)28/h5-9,15,17-
    19,27H,10-14H2,1-4H3,(H,2
    4,28)(H,25,29)(H,26,30)/t
    15-,17-,18-,19-/m0/s1;
    DCDIPOZOXMQJTA-WNHJNPCNSA-N    		 C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(
    =O)N[CH](CO)C[CH]2CCNC2=O; CC(C)(C)OC(C)
    C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)CO
    ; C[C@@H]([C@@H](C(=O)N[C@@H](C[C@@H]1CC
    NC1=O)CO)NC(=O)OCc2ccccc2)OC(C)(C)C; CC(
    C(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2
    )OC(C)(C)C; C[C@H](OC(C)(C)C)[C@H](NC(=O
    )OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2
    =O    		 benzyl [(2S,3S)-3-tert-butoxy-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxobutan-2-yl]carbamate
    30287 JY1 4 C36 H74 N6 O6 P4 Rh InChI=1S/2C13H24N3O3P.2C5
    H13P.Rh/c2*1-3-20(4-2)10-
    14-9-11(17)15-7-8-16-12(1
    8)5-6-13(16)19;2*1-4-6(3)
    5-2;/h2*14H,3-10H2,1-2H3,
    (H,15,17);2*4-5H2,1-3H3;/
    q;;;;-4/p+4;
    WBSWUPZUVFVXQZ-UHFFFAOYSA-R    		 [Rh].CCP(C)CC.CCP(C)CC.CCP(CC)CNCC(=O)NC
    CN1C(=O)CCC1=O.CCP(CC)CNCC(=O)NCCN2C(=O)
    CCC2=O; C(C)P(CC)(CNCC(NCCN1C(CCC1=O)=O)
    =O)[Rh](P(CC)(CC)C)(P(CC)(CC)CNCC(NCCN2C
    (CCC2=O)=O)=O)P(C)(CC)CC; CC[P](C)(CC)[R
    h]([P](C)(CC)CC)([P](CC)(CC)CNCC(=O)NCCN
    1C(=O)CCC1=O)[P](CC)(CC)CNCC(=O)NCCN2C(=
    O)CCC2=O    		 bis[diethyl(methyl)-lambda~5~-phosphanyl]{bis[{[(2-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-oxoethyl)amino]methyl}(diethyl)-lambda~5~-phosphanyl]}rhodium
    30288 JY2 1 C11 H13 N5 InChI=1S/C11H13N5/c1-3-4-
    5-6-16-8(2)15-9-10(12)13-
    7-14-11(9)16/h1,7H,4-6H2,
    2H3,(H2,12,13,14);
    XNRGOKLMAXATIA-UHFFFAOYSA-N    		 Cc1nc2c(N)ncnc2n1CCCC#C; Cc1nc2c(ncnc2n1
    CCCC#C)N    		 8-methyl-9-pent-4-ynyl-purin-6-amine
    30289 JY3 4 C18 H18 N4 O S2 InChI=1S/C18H18N4OS2/c1-1
    0(2)23-15-6-12(19-7-11(15
    )3)8-24-18-21-13-4-5-14-1
    7(16(13)22-18)25-9-20-14/
    h4-7,9-10H,8H2,1-3H3,(H,2
    1,22);
    RSRICYKFVYNWJI-UHFFFAOYSA-N    		 CC(C)Oc1cc(ncc1C)CSc1nc2ccc3ncsc3c2[NH]1
    ; CC(C)Oc1cc(CSc2[nH]c3c(ccc4ncsc34)n2)n
    cc1C; Cc1cnc(cc1OC(C)C)CSc2[nH]c3c(n2)cc
    c4c3scn4    		 7-[({5-methyl-4-[(propan-2-yl)oxy]pyridin-2-yl}methyl)sulfanyl]-8H-imidazo[4,5-g][1,3]benzothiazole
    30290 JY4
    CHEMBL4534373
    ZINC000009060386    		 1 C12 H12 N4 O2 InChI=1S/C12H12N4O2/c1-6-
    11-7-4-9(17-2)10(18-3)5-8
    (7)14-16-12(11)15-13-6/h4
    -5H,1-3H3,(H,13,15,16);
    NOAZBIGPIKIKDQ-UHFFFAOYSA-N    		 c23c1c(cc(c(c1)OC)OC)nnc2nnc3C; COc1cc2n
    nc3n[nH]c(C)c3c2cc1OC; Cc1c2c3cc(c(cc3nn
    c2n[nH]1)OC)OC    		 7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]cinnoline
    30291 JY5 1 C13 H15 N5 O2 InChI=1S/C13H15N5O2/c14-1
    2-11-13(16-8-15-12)18(9(1
    7-11)4-3-6-19)10-5-1-2-7-
    20-10/h8,10,19H,1-2,5-7H2
    ,(H2,14,15,16)/t10-/m1/s1;
    AVGMEYBYAVAZNQ-SNVBAGLBSA-N    		 Nc1ncnc2n([C@H]3CCCCO3)c(nc12)C#CCO; c1n
    c(c2c(n1)n(c(n2)C#CCO)C3CCCCO3)N; Nc1ncn
    c2n([CH]3CCCCO3)c(nc12)C#CCO; c1nc(c2c(n
    1)n(c(n2)C#CCO)[C@H]3CCCCO3)N    		 3-[6-azanyl-9-[(2~{R})-oxan-2-yl]purin-8-yl]prop-2-yn-1-ol
    30292 JY6
    CHEMBL1276127
    ZINC000018825333    		 2 C16 H10 N2 O2 InChI=1S/C16H10N2O2/c19-1
    5-10-6-2-4-8-12(10)17-14(
    15)13-9-5-1-3-7-11(9)18-1
    6(13)20/h1-8,17H,(H,18,20
    )/b14-13-;
    CRDNMYFJWFXOCH-YPKPFQOOSA-N    		 c1ccc2c(c1)C(=C3C(=O)c4ccccc4N3)C(=O)N2;
    c1ccc2c(c1)/C(=C/3\C(=O)c4ccccc4N3)/C(=
    O)N2; O=C1Nc2ccccc2C1=C3Nc4ccccc4C3=O; O
    =C1Nc2ccccc2\C1=C/3Nc4ccccc4C/3=O    		 (3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one;
    indirubin
    30293 JY7
    CHEMBL4456157    		 2 C17 H14 F N5 O InChI=1S/C17H14FN5O/c1-9-
    8-19-5-4-11(9)16-14-12-6-
    10(18)7-13(24-3)15(12)20-
    21-17(14)23(2)22-16/h4-8H
    ,1-3H3;
    BEHIYTQDLXFKJV-UHFFFAOYSA-N    		 COc1cc(F)cc2c1nnc3n(C)nc(c4ccncc4C)c23;
    Cc1cnccc1c2c3c4cc(cc(c4nnc3n(n2)C)OC)F;
    n1nc3n(nc(c3c2cc(cc(c12)OC)F)c4ccncc4C)C    		 8-fluoro-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)-3H-pyrazolo[3,4-c]cinnoline
    30294 JY8 1 C8 H11 N5 InChI=1S/C8H11N5/c1-3-13-
    5(2)12-6-7(9)10-4-11-8(6)
    13/h4H,3H2,1-2H3,(H2,9,10
    ,11);
    XTIWXGMLCTZPOO-UHFFFAOYSA-N    		 CCn1c(nc2c1ncnc2N)C; CCn1c(C)nc2c(N)ncnc
    12    		 9-ethyl-8-methyl-purin-6-amine
    30295 JY9 0 C27 H31 N4 O5 P InChI=1S/C27H31N4O5P/c28-
    17-20-7-3-9-22-19(6-1-2-1
    5-36-37(34)35)16-24(30-25
    (20)22)27(33)31-23-12-11-
    18(8-5-14-32)21-10-4-13-2
    9-26(21)23/h3-4,7,9-13,16
    ,32,34-35H,1-2,5-6,8,14-1
    5,17,28H2,(H,31,33);
    BOKZCLFXARXCEP-UHFFFAOYSA-N    		 NCc1cccc2c(CCCCOP(O)O)cc(nc12)C(=O)Nc3cc
    c(CCCO)c4cccnc34; c1cc(c2c(c1)c(cc(n2)C(
    =O)Nc3ccc(c4c3nccc4)CCCO)CCCCOP(O)O)CN    		 4-[8-(aminomethyl)-2-[[5-(3-oxidanylpropyl)quinolin-8-yl]carbamoyl]quinolin-4-yl]butyl dihydrogen phosphite
    30296 JYA
    CHEMBL1086265
    ZINC000049053563    		 4 C15 H15 N5 O InChI=1S/C15H15N5O/c1-4-5
    -12-17-9(2)14-11(8-16)18-
    10-6-7-13(21-3)19-15(10)2
    0(12)14/h6-7H,4-5H2,1-3H3;
    GQYPTVVKCVYXLX-UHFFFAOYSA-N    		 CCCc1nc(c2n1c3c(ccc(n3)OC)nc2C#N)C; COc1
    ccc2nc(C#N)c3c(C)nc(CCC)n3c2n1; CCCc1nc(
    C)c2n1c3nc(OC)ccc3nc2C#N    		 (10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine-6-carbonitrile
    30297 JYB 1 C9 H9 N5 InChI=1S/C9H9N5/c1-3-6-13
    -7-8(10)11-5-12-9(7)14(6)
    4-2/h1,5H,4H2,2H3,(H2,10,
    11,12);
    AZRUGQVPCIZUAB-UHFFFAOYSA-N    		 CCn1c(nc2c1ncnc2N)C#C; CCn1c(nc2c(N)ncnc
    12)C#C    		 9-ethyl-8-ethynyl-purin-6-amine
    30298 JYD
    CHEMBL1741823
    ZINC000004692839    		 6 C4 H6 O4 S InChI=1S/C4H6O4S/c5-3(6)1
    -2(9)4(7)8/h2,9H,1H2,(H,5
    ,6)(H,7,8)/t2-/m0/s1;
    NJRXVEJTAYWCQJ-REOHCLBHSA-N    		 C([C@@H](C(=O)O)S)C(=O)O; C(C(=O)O)C(S)C
    (O)=O; C(C(C(=O)O)S)C(=O)O; OC(=O)C[C@H]
    (S)C(O)=O; OC(=O)C[CH](S)C(O)=O    		 (2S)-2-sulfanylbutanedioic acid;
    thiomalate
    30299 JYE 1 C8 H9 Br N8 InChI=1S/C8H9BrN8/c9-8-15
    -5-6(10)12-4-13-7(5)17(8)
    3-1-2-14-16-11/h4H,1-3H2,
    (H2,10,12,13);
    MCUGUHUWEQYYKC-UHFFFAOYSA-N    		 Nc1ncnc2n(CCCN=[N+]=[N-])c(Br)nc12; c1nc
    (c2c(n1)n(c(n2)Br)CCCN=[N+]=[N-])N    		 9-(3-azidopropyl)-8-bromanyl-purin-6-amine
    30300 JYF
    CHEMBL1441128
    ZINC000008220708    		 2 C2 H2 Cl2 InChI=1S/C2H2Cl2/c3-1-2-4
    /h1-2H/b2-1-;
    KFUSEUYYWQURPO-UPHRSURJSA-N    		 C(=CCl)Cl; C(=C\Cl)\Cl; ClC=CCl; Cl\C=C/
    Cl    		 (~{Z})-1,2-bis(chloranyl)ethene
    30301 JYG
    CHEMBL4568404    		 1 C23 H25 N5 O2 InChI=1S/C23H25N5O2/c1-12
    -17-15(19(29)24-12)11-16(
    25-17)13-5-4-6-14-18(13)2
    6-21(27-22(2)7-8-22)28(20
    (14)30)23(3)9-10-23/h4-6,
    11-12,25H,7-10H2,1-3H3,(H
    ,24,29)(H,26,27)/t12-/m1/
    s1;
    WPKXXVMGORDACP-GFCCVEGCSA-N    		 C[C@H]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(
    C(=Nc34)NC5(C)CC5)C6(C)CC6; CC1NC(c2c1nc
    (c2)c3c5c(ccc3)C(N(C(NC4(CC4)C)=N5)C6(CC
    6)C)=O)=O; C[C@@H]1c2c(cc([nH]2)c3cccc4c
    3N=C(N(C4=O)C5(CC5)C)NC6(CC6)C)C(=O)N1;
    C[CH]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C
    (=Nc34)NC5(C)CC5)C6(C)CC6; CC1c2c(cc([nH
    ]2)c3cccc4c3N=C(N(C4=O)C5(CC5)C)NC6(CC6)
    C)C(=O)N1    		 3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
    30302 JYH
    ZINC000098209058    		 2 C24 H17 N O3 InChI=1S/C24H17NO3/c26-23
    (25-20-13-11-18(12-14-20)
    24(27)28)19-10-9-17-7-4-8
    -21(22(17)15-19)16-5-2-1-
    3-6-16/h1-15H,(H,25,26)(H
    ,27,28);
    BVFVCDJTSNPOPW-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc3c2cc(cc3)C(=O)Nc4ccc(cc
    4)C(=O)O; OC(=O)c1ccc(NC(=O)c2ccc3cccc(c
    4ccccc4)c3c2)cc1; O=C(Nc1ccc(cc1)C(=O)O)
    c4cc3c(c2ccccc2)cccc3cc4    		 4-{[(8-phenylnaphthalen-2-yl)carbonyl]amino}benzoic acid
    30303 JYI
    ZINC000065731567    		 2 C27 H23 Cl O2 InChI=1S/C27H23ClO2/c1-27
    (2)15-14-22(19-6-4-3-5-7-
    19)23-16-18(9-13-24(23)27
    )8-10-20-11-12-21(26(29)3
    0)17-25(20)28/h3-14,16-17
    H,15H2,1-2H3,(H,29,30)/b1
    0-8+;
    FRTYVAKGTFXRNY-CSKARUKUSA-N    		 CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3Cl)C(=O)
    O)c4ccccc4)C; CC1(CC=C(c2c1ccc(c2)/C=C/c
    3ccc(cc3Cl)C(=O)O)c4ccccc4)C; CC1(C)CC=C
    (c2ccccc2)c3cc(C=Cc4ccc(cc4Cl)C(O)=O)ccc
    13; CC1(C)CC=C(c2ccccc2)c3cc(\C=C\c4ccc(
    cc4Cl)C(O)=O)ccc13; O=C(O)c1ccc(c(Cl)c1)
    \C=C\c4ccc2c(C(=CCC2(C)C)c3ccccc3)c4    		 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid
    30304 JYJ
    ZINC000095365203    		 1 C19 H19 Cl N2 O2 S InChI=1S/C19H19ClN2O2S/c2
    0-16-3-1-2-15(12-16)19(5-
    6-19)18(24)22-9-7-21(8-10
    -22)17(23)14-4-11-25-13-1
    4/h1-4,11-13H,5-10H2;
    QLLWPYBYUHWDTN-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)C2(CC2)C(=O)N3CCN(CC3)C(=O
    )c4ccsc4; Clc1cccc(c1)C2(CC2)C(=O)N3CCN(
    CC3)C(=O)c4cscc4; C1C(C1)(C(N2CCN(CC2)C(
    =O)c3ccsc3)=O)c4cccc(c4)Cl    		 {4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone
    30305 JYK 1 C7 H7 Br N8 InChI=1S/C7H7BrN8/c8-7-14
    -4-5(9)11-3-12-6(4)16(7)2
    -1-13-15-10/h3H,1-2H2,(H2
    ,9,11,12);
    LMIPSSRPSGTFEB-UHFFFAOYSA-N    		 Nc1ncnc2n(CCN=[N+]=[N-])c(Br)nc12; c1nc(
    c2c(n1)n(c(n2)Br)CCN=[N+]=[N-])N    		 9-(2-azidoethyl)-8-bromanyl-purin-6-amine
    30306 JYL 4 C22 H24 N6 O InChI=1S/C22H24N6O/c1-15(
    2)20-25-26-21-17(10-7-13-
    28(20)21)22(29)23-12-11-1
    9-24-18(14-27(19)3)16-8-5
    -4-6-9-16/h4-10,13-15H,11
    -12H2,1-3H3,(H,23,29);
    CQOQVKFNKUQNCP-UHFFFAOYSA-N    		 Cn1cc(nc1CCNC(=O)c1cccn2c1nnc2C(C)C)c1cc
    ccc1; CC(C)c1nnc2n1cccc2C(=O)NCCc3nc(cn3
    C)c4ccccc4    		 (4S)-N-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-3-(propan-2-yl)[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
    30307 JYM
    CHEMBL3110222
    ZINC000095920870    		 2 C13 H16 F3 N5 O InChI=1S/C13H16F3N5O/c14-
    13(15,16)11-18-8-9(19-11)
    20-12(17)21-10(8)22-6-7-4
    -2-1-3-5-7/h7H,1-6H2,(H3,
    17,18,19,20,21);
    DMTNMDIKSMRUDA-UHFFFAOYSA-N    		 C1CCC(CC1)COc2c3c([nH]c(n3)C(F)(F)F)nc(n
    2)N; Nc1nc2[nH]c(nc2c(OCC3CCCCC3)n1)C(F)
    (F)F; FC(F)(F)c3nc2c(nc(nc2OCC1CCCCC1)N)
    n3    		 6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9H-purin-2-amine
    30308 JYN 1 C9 H12 N8 InChI=1S/C9H12N8/c10-8-7-
    9(13-5-12-8)17(6-14-7)4-2
    -1-3-15-16-11/h5-6H,1-4H2
    ,(H2,10,12,13);
    HVEKFLZTZQALAB-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(cn2)CCCCN=[N+]=[N-])N; Nc1
    ncnc2n(CCCCN=[N+]=[N-])cnc12    		 9-(4-azidobutyl)purin-6-amine
    30309 JYO
    CHEMBL3981107    		 1 C22 H20 F3 N3 O2 InChI=1S/C22H20F3N3O2/c23
    -22(24,25)30-17-8-4-7-15(
    11-17)18-12-19-21(29)27-1
    3-16(9-10-26)28(19)20(18)
    14-5-2-1-3-6-14/h1-8,11-1
    2,16H,9-10,13,26H2,(H,27,
    29)/t16-/m0/s1;
    WTGCKCDNZFLRCX-INIZCTEOSA-N    		 c1ccc(cc1)c2c(cc3n2[C@H](CN=C3O)CCN)c4cc
    cc(c4)OC(F)(F)F; NCC[C@H]1CN=C(O)c2cc(c3
    cccc(OC(F)(F)F)c3)c(n12)c4ccccc4; c1ccc(
    cc1)c2c(cc3n2C(CN=C3O)CCN)c4cccc(c4)OC(F
    )(F)F; NCC[CH]1CN=C(O)c2cc(c3cccc(OC(F)(
    F)F)c3)c(n12)c4ccccc4    		 (4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol
    30310 JYP 4 C16 H26 N5 O18 P3 InChI=1S/C16H26N5O18P3/c1
    7-13-7-14(19-3-18-13)21(4
    -20-7)15-12(39-42(31,32)3
    3)9(5(1-22)34-15)36-16-8(
    24)11(38-41(28,29)30)10(6
    (2-23)35-16)37-40(25,26)2
    7/h3-6,8-12,15-16,22-24H,
    1-2H2,(H2,17,18,19)(H2,25
    ,26,27)(H2,28,29,30)(H2,3
    1,32,33)/t5-,6+,8+,9+,10+
    ,11-,12-,15-,16-/m1/s1;
    RENVITLQVBEFDT-YFPOSXHWSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]([C@
    H](O3)CO)O[C@@H]4[C@H]([C@H]([C@H]([C@@H
    ](O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O
    )O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]
    (O[CH]4O[CH](CO)[CH](O[P](O)(O)=O)[CH](O
    [P](O)(O)=O)[CH]4O)[CH]3O[P](O)(O)=O; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O[C
    @H]4O[C@@H](CO)[C@H](O[P](O)(O)=O)[C@H](
    O[P](O)(O)=O)[C@@H]4O)[C@H]3O[P](O)(O)=O
    ; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OC4C(C
    (C(C(O4)CO)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O
    )(O)O)N    		 Adenophostin A;
    [(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(hydroxymethyl)-3-oxidanyl-4,5-diphosphonooxy-oxan-2-yl]oxy-oxolan-3-yl] dihydrogen phosphate
    30311 JYQ
    ZINC000219016733    		 1 C11 H15 N5 O S InChI=1S/C11H15N5OS/c1-8(
    17)18-5-3-2-4-16-7-15-9-1
    0(12)13-6-14-11(9)16/h6-7
    H,2-5H2,1H3,(H2,12,13,14);
    MLUWWHOQAYWORL-UHFFFAOYSA-N    		 CC(=O)SCCCCn1cnc2c(N)ncnc12; CC(=O)SCCCC
    n1cnc2c1ncnc2N    		 ~{S}-[4-(6-aminopurin-9-yl)butyl] ethanethioate
    30312 JYR
    ZINC000034475824    		 1 C10 H7 N O5 S InChI=1S/C10H7NO5S/c1-16-
    10(13)9-8(12)6-4-5(11(14)
    15)2-3-7(6)17-9/h2-4,12H,
    1H3;
    GYYAQCMJASDSIH-UHFFFAOYSA-N    		 COC(=O)c1sc2ccc(cc2c1O)[N+]([O-])=O; COC
    (=O)c1c(c2cc(ccc2s1)[N+](=O)[O-])O    		 methyl 3-oxidanyl-5-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1-benzothiophene-2-carboxylate
    30313 JYS
    CHEMBL524048
    ZINC000003591429    		 2 C21 H17 Br F N3 O3 InChI=1S/C21H17BrFN3O3/c2
    2-15-6-7-16(23)18-17(15)1
    4(12-24-18)19(27)21(29)26
    -10-8-25(9-11-26)20(28)13
    -4-2-1-3-5-13/h1-7,12,24H
    ,8-11H2;
    FHPUNKHJTFLQMK-UHFFFAOYSA-N    		 c1cc(c2c(c1F)ncc2C(=O)C(N3CCN(CC3)C(=O)c
    4ccccc4)=O)Br; c1ccc(cc1)C(=O)N2CCN(CC2)
    C(=O)C(=O)c3c[nH]c4c3c(ccc4F)Br; Fc1ccc(
    Br)c2c1[nH]cc2C(=O)C(=O)N3CCN(CC3)C(=O)c
    4ccccc4    		 1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
    30314 JYT
    CHEMBL475455
    ZINC000040914316    		 1 C8 H10 Br N5 O InChI=1S/C8H10BrN5O/c9-8-
    13-5-6(10)11-4-12-7(5)14(
    8)2-1-3-15/h4,15H,1-3H2,(
    H2,10,11,12);
    MUZYIFHIQGFDMZ-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(c(n2)Br)CCCO)N; Nc1ncnc2n(
    CCCO)c(Br)nc12    		 3-(6-azanyl-8-bromanyl-purin-9-yl)propan-1-ol
    30315 JYU 4 C26 H26 N6 O2 S InChI=1S/C26H26N6O2S/c1-1
    7-14-22(32(29-17)26(2,3)4
    )28-24(33)21-15-19-20(16-
    34-23-12-8-9-13-27-23)30-
    31(25(19)35-21)18-10-6-5-
    7-11-18/h5-15H,16H2,1-4H3
    ,(H,28,33);
    LSJMZKRQOHLGQC-UHFFFAOYSA-N    		 CC(C)(C)n1nc(C)cc1NC(=O)c1cc2c(nn(c3cccc
    c3)c2s1)COc1ccccn1; Cc1cc(NC(=O)c2sc3n(n
    c(COc4ccccn4)c3c2)c5ccccc5)n(n1)C(C)(C)C
    ; Cc1cc(n(n1)C(C)(C)C)NC(=O)c2cc3c(nn(c3
    s2)c4ccccc4)COc5ccccn5    		 N-(1-tert-butyl-3-methyl-1H-pyrazol-5-yl)-1-phenyl-3-{[(pyridin-2-yl)oxy]methyl}-1H-thieno[2,3-c]pyrazole-5-carboxamide
    30316 JYV
    CHEMBL5171580    		 1 C33 H39 N7 O3 S InChI=1S/C33H39N7O3S/c1-3
    8(2)13-8-14-39(3)20-28-37
    -26(21-44-28)30-31-29(27(
    43-4)19-36-30)25(18-35-31
    )32(41)33(42)40-15-11-23(
    12-16-40)24(17-34)22-9-6-
    5-7-10-22/h5-7,9-10,18-19
    ,21,23-24,35H,8,11-16,20H
    2,1-4H3/t24-/m0/s1;
    SZUBSUMMJMHMJF-DEOSSOPVSA-N    		 COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[nH]cc(
    C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccccc5)
    c13; COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[n
    H]cc(C(=O)C(=O)N4CCC(CC4)[CH](C#N)c5cccc
    c5)c13; CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[
    nH]3)C(=O)C(=O)N4CCC(CC4)C(C#N)c5ccccc5)
    c(cn2)OC; C1CC(CCN1C(C(c4c3c(c(c2csc(CN(
    CCCN(C)C)C)n2)ncc3OC)nc4)=O)=O)C(c5ccccc
    5)C#N; CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[n
    H]3)C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccc
    cc5)c(cn2)OC    		 (2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile
    30317 JYW 1 C9 H12 Br N5 O InChI=1S/C9H12BrN5O/c10-9
    -14-6-7(11)12-5-13-8(6)15
    (9)3-1-2-4-16/h5,16H,1-4H
    2,(H2,11,12,13);
    XPHFIISDJKTZOQ-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(c(n2)Br)CCCCO)N; Nc1ncnc2n
    (CCCCO)c(Br)nc12    		 4-(6-azanyl-8-bromanyl-purin-9-yl)butan-1-ol
    30318 JYX
    CHEMBL5194111
    ZINC000082583534    		 1 C8 H10 N4 InChI=1S/C8H10N4/c1-2-12-
    7-6(11-8(12)9)4-3-5-10-7/
    h3-5H,2H2,1H3,(H2,9,11);
    XJMMDEAXMWKQMW-UHFFFAOYSA-N    		 CCn1c2c(cccn2)nc1N; CCn1c(N)nc2cccnc12 3-ethylimidazo[4,5-b]pyridin-2-amine
    30319 JYY 1 C29 H28 N6 O5 S InChI=1S/C29H28N6O5S/c1-4
    0-22-15-33-24(21-16-41-28
    (34-21)27(38)31-9-12-36)2
    5-23(22)20(14-32-25)26(37
    )29(39)35-10-7-18(8-11-35
    )19(13-30)17-5-3-2-4-6-17
    /h2-6,14-16,18-19,32,36H,
    7-12H2,1H3,(H,31,38)/t19-
    /m0/s1;
    IVWFZQGHUWBXDU-IBGZPJMESA-N    		 C4(CCN(C(C(c3c2c(c(c1csc(C(NCCO)=O)n1)nc
    c2OC)nc3)=O)=O)CC4)C(c5ccccc5)C#N; COc1c
    nc(c2[nH]cc(C(=O)C(=O)N3CCC(CC3)[C@@H](C
    #N)c4ccccc4)c12)c5csc(n5)C(=O)NCCO; COc1
    cnc(c2c1c(c[nH]2)C(=O)C(=O)N3CCC(CC3)C(C
    #N)c4ccccc4)c5csc(n5)C(=O)NCCO; COc1cnc(
    c2[nH]cc(C(=O)C(=O)N3CCC(CC3)[CH](C#N)c4
    ccccc4)c12)c5csc(n5)C(=O)NCCO    		 4-{3-[{4-[(R)-cyano(phenyl)methyl]piperidin-1-yl}(oxo)acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl}-N-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide
    30320 JYZ
    CHEMBL4776391
    ZINC000000141749    		 1 C17 H14 N2 O4 InChI=1S/C17H14N2O4/c1-23
    -16-9-11(6-7-15(16)21)8-1
    2(10-18)17(22)19-13-4-2-3
    -5-14(13)20/h2-9,20-21H,1
    H3,(H,19,22)/b12-8+;
    UJFGQFJVAPMCHZ-XYOKQWHBSA-N    		 COc1cc(ccc1O)/C=C(\C#N)/C(=O)Nc2ccccc2O;
    COc1cc(ccc1O)C=C(C#N)C(=O)Nc2ccccc2O; C
    Oc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2ccccc2O    		 (~{E})-2-cyano-~{N}-(2-hydroxyphenyl)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
    30321 JZ0
    CHEMBL46931
    ZINC000000901022    		 6 C7 H8 O InChI=1S/C7H8O/c1-6-4-2-3
    -5-7(6)8/h2-5,8H,1H3;
    QWVGKYWNOKOFNN-UHFFFAOYSA-N    		 Cc1ccccc1O o-cresol;
    ortho-cresol,2-methylphenol
    30322 JZ1
    CHEMBL321029
    ZINC000001706027    		 1 C8 H10 O InChI=1S/C8H10O/c1-2-7-5-
    3-4-6-8(7)9/h3-6,9H,2H2,1
    H3;
    IXQGCWUGDFDQMF-UHFFFAOYSA-N    		 CCc1ccccc1O 2-ethylphenol
    30323 JZ2
    ZINC000000158233    		 1 C7 H7 Cl O InChI=1S/C7H7ClO/c1-5-2-3
    -6(8)4-7(5)9/h2-4,9H,1H3;
    KKFPXGXMSBBNJI-UHFFFAOYSA-N    		 Cc1ccc(Cl)cc1O; Clc1cc(O)c(cc1)C; Cc1ccc
    (cc1O)Cl    		 5-chloro-2-methylphenol
    30324 JZ3
    CHEMBL13766
    DB11359
    ZINC000013512224    		 25 C7 H8 O2 InChI=1S/C7H8O2/c1-9-7-5-
    3-2-4-6(7)8/h2-5,8H,1H3;
    LHGVFZTZFXWLCP-UHFFFAOYSA-N    		 COc1ccccc1O; Oc1ccccc1OC Guaiacol;
    2-methoxyphenol
    30325 JZ4
    CHEMBL225569
    ZINC000001692499    		 1 C9 H12 O InChI=1S/C9H12O/c1-2-5-8-
    6-3-4-7-9(8)10/h3-4,6-7,1
    0H,2,5H2,1H3;
    LCHYEKKJCUJAKN-UHFFFAOYSA-N    		 CCCc1ccccc1O 2-propylphenol
    30326 JZ5
    ZINC000100035990    		 1 C5 H5 N O S InChI=1S/C5H5NOS/c7-6-4-5
    -2-1-3-8-5/h1-4,7H/b6-4-;
    GASLBPLHYRZLLT-XQRVVYSFSA-N    		 O\N=C/c1sccc1; c1cc(sc1)/C=N\O; ON=Cc1sc
    cc1; c1cc(sc1)C=NO    		 (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine;
    (Z)-thiophene-2-carboxaldoxime
    30327 JZ6
    CHEMBL1233776
    ZINC000001049758    		 2 C3 H3 Cl N2 InChI=1S/C3H3ClN2/c4-3-1-
    5-6-2-3/h1-2H,(H,5,6);
    BADSZRMNXWLUKO-UHFFFAOYSA-N    		 c1c(cn[nH]1)Cl; Clc1c[nH]nc1 4-chloro-1H-pyrazole
    30328 JZ7
    ZINC000003875718    		 1 C7 H12 O2 InChI=1S/C7H12O2/c1-2-8-7
    -5-3-4-6-9-7/h4,6-7H,2-3,
    5H2,1H3/t7-/m0/s1;
    VZJFPIXCMVSTID-ZETCQYMHSA-N    		 CCOC1CCC=CO1; CCO[CH]1CCC=CO1; CCO[C@@H]
    1CCC=CO1    		 (2S)-2-ethoxy-3,4-dihydro-2H-pyran
    30329 JZ8 2 C16 H15 N5 InChI=1S/C16H13N5/c1-11-8
    -15(21-16(19-11)17-10-18-
    21)20-14-7-6-12-4-2-3-5-1
    3(12)9-14/h2-10H,1H3,(H,1
    7,18,19,20)/p+2;
    GNJXIZOPHGMAQW-UHFFFAOYSA-P    		 n1c(cc([n+]2c1[nH+]cn2)Nc4cc3ccccc3cc4)C
    ; Cc1cc([n+]2c(n1)[nH+]c[nH]2)Nc3ccc4ccc
    cc4c3; Cc1cc(Nc2ccc3ccccc3c2)[n+]4[nH]c[
    nH+]c4n1    		 5-methyl-7-(naphthalen-2-ylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-3,8-diium
    30330 JZ9
    ZINC000004521854    		 1 C8 H11 N InChI=1S/C8H11N/c1-2-4-8-
    7(3-1)5-6-9-8/h5-6,9H,1-4
    H2;
    KQBVVLOYXDVATK-UHFFFAOYSA-N    		 c1c[nH]c2c1CCCC2; C1CCc2cc[nH]c2C1 4,5,6,7-tetrahydro-1H-indole
    30331 JZA
    ZINC000058649754    		 2 C7 H12 N2 O4 S InChI=1S/C7H12N2O4S/c10-7
    (8-1-4-13-5-2-8)9-3-6-14(
    9,11)12/h1-6H2;
    FLIYHWNBIOGIBH-UHFFFAOYSA-N    		 C1COCCN1C(=O)N2CCS2(=O)=O; O=C(N1CCOCC1)
    N2CCS2(=O)=O; O=C(N1CCOCC1)N2CC[S]2(=O)=
    O    		 4-[(1,1-dioxido-1,2-thiazetidin-2-yl)carbonyl]morpholine;
    beta-sultam
    30332 JZB
    CHEMBL564932
    ZINC000101847308    		 1 C24 H29 Cl N2 O6 InChI=1S/C24H29ClN2O6/c25
    -23-18-14-17(26-33-16-21(
    30)27-11-7-5-8-12-27)10-6
    -3-1-2-4-9-13-32-24(31)22
    (18)19(28)15-20(23)29/h2,
    4,6,10,15,28-29H,1,3,5,7-
    9,11-14,16H2/b4-2+,10-6+,
    26-17-;
    XNRNAVTUUGISQH-VCKBHWIVSA-N    		 c1c(c2c(c(c1O)Cl)CC(=NOCC(=O)N3CCCCC3)C=
    CCCC=CCCOC2=O)O; O=C2OCCC=CCCC=C\C(=N\OC
    C(=O)N1CCCCC1)Cc3c2c(O)cc(O)c3Cl; c1c(c2
    c(c(c1O)Cl)C/C(=N\OCC(=O)N3CCCCC3)/C=C/C
    C/C=C/CCOC2=O)O; Oc1cc(O)c2C(=O)OCCC=CCC
    C=CC(Cc2c1Cl)=NOCC(=O)N3CCCCC3; Oc1cc(O)
    c2C(=O)OCC\C=C\CC/C=C/C(Cc2c1Cl)=N/OCC(=
    O)N3CCCCC3    		 (5E,9E,11E)-13-chloro-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime]
    30333 JZC
    CHEMBL564698
    ZINC000043121571    		 1 C24 H30 N2 O6 InChI=1S/C24H30N2O6/c27-2
    0-15-18-14-19(25-32-17-22
    (29)26-11-7-5-8-12-26)10-
    6-3-1-2-4-9-13-31-24(30)2
    3(18)21(28)16-20/h2,4,6,1
    0,15-16,27-28H,1,3,5,7-9,
    11-14,17H2/b4-2+,10-6+,25
    -19-;
    NHVOTZLAUSUFLW-LUHBRQSQSA-N    		 c1c(cc(c2c1CC(=NOCC(=O)N3CCCCC3)C=CCCC=C
    CCOC2=O)O)O; Oc1cc(O)c2C(=O)OCC\C=C\CC/C
    =C/C(Cc2c1)=N/OCC(=O)N3CCCCC3; c1c(cc(c2
    c1C/C(=N\OCC(=O)N3CCCCC3)/C=C/CC/C=C/CCO
    C2=O)O)O; Oc1cc(O)c2C(=O)OCCC=CCCC=CC(Cc
    2c1)=NOCC(=O)N3CCCCC3; O=C2OCCC=CCCC=C\C
    (=N\OCC(=O)N1CCCCC1)Cc3cc(O)cc(O)c23    		 (5E,9E,11E)-14,16-dihydroxy-3,4,7,8-tetrahydro-1H-2-benzoxacyclotetradecine-1,11(12H)-dione 11-[O-(2-oxo-2-piperidin-1-ylethyl)oxime]
    30334 JZD
    ZINC000098209059    		 4 C37 H38 Cl4 N2 O6 InChI=1S/C37H38Cl4N2O6/c3
    8-28-20-24(42-32-16-10-8-
    14-26(32)36(44)45)21-29(3
    9)34(28)48-18-12-6-4-2-1-
    3-5-7-13-19-49-35-30(40)2
    2-25(23-31(35)41)43-33-17
    -11-9-15-27(33)37(46)47/h
    8-11,14-17,20-23,42-43H,1
    -7,12-13,18-19H2,(H,44,45
    )(H,46,47);
    GZMGFINVSIBSLS-UHFFFAOYSA-N    		 Clc3cc(cc(Cl)c3OCCCCCCCCCCCOc2c(Cl)cc(Nc
    1ccccc1C(=O)O)cc2Cl)Nc4ccccc4C(=O)O; c1c
    cc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCC
    CCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl;
    OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCCCCCOc3
    c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2    		 2,2'-{undecane-1,11-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
    30335 JZE
    CHEMBL1233782
    ZINC000058649755    		 2 C33 H30 Cl4 N2 O6 InChI=1S/C33H30Cl4N2O6/c3
    4-24-16-20(38-28-12-6-4-1
    0-22(28)32(40)41)17-25(35
    )30(24)44-14-8-2-1-3-9-15
    -45-31-26(36)18-21(19-27(
    31)37)39-29-13-7-5-11-23(
    29)33(42)43/h4-7,10-13,16
    -19,38-39H,1-3,8-9,14-15H
    2,(H,40,41)(H,42,43);
    PVJQFPTYHVNSAO-UHFFFAOYSA-N    		 OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCOc3c(Cl
    )cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2; c1ccc
    (c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCOc3
    c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl; Clc3cc
    (cc(Cl)c3OCCCCCCCOc2c(Cl)cc(Nc1ccccc1C(=
    O)O)cc2Cl)Nc4ccccc4C(=O)O    		 2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
    30336 JZF
    CHEMBL333448    		 1 C19 H29 N O6 InChI=1S/C19H29NO6/c1-4-2
    6-18(24)10-20-16(22)8-13(
    9-17(20)23)7-15(21)14-6-1
    1(2)5-12(3)19(14)25/h11-1
    5,21H,4-10H2,1-3H3/t11-,1
    2-,14-,15+/m0/s1;
    KWCVNASRVVSXHH-NZBPQXDJSA-N    		 CCOC(=O)CN1C(=O)CC(C[C@@H](O)[C@@H]2C[C@
    @H](C)C[C@H](C)C2=O)CC1=O; CCOC(=O)CN1C(
    =O)CC(CC1=O)CC(C2CC(CC(C2=O)C)C)O; CCOC(
    =O)CN1C(=O)CC(CC1=O)C[C@H]([C@@H]2C[C@H]
    (C[C@@H](C2=O)C)C)O; CCOC(=O)CN1C(=O)CC(
    C[CH](O)[CH]2C[CH](C)C[CH](C)C2=O)CC1=O;
    O=C1C(C)CC(C)CC1C(O)CC2CC(=O)N(C(=O)C2)
    CC(=O)OCC    		 ethyl (4-{(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl}-2,6-dioxopiperidin-1-yl)acetate
    30337 JZG
    CHEMBL590043    		 1 C33 H27 N5 O4 InChI=1S/C33H27N5O4/c1-37
    -28-19-29(39)26(33(41)42)
    18-25(28)31(32(37)23-10-6
    -3-7-11-23)27-20-38(36-35
    -27)17-16-30(40)34-24-14-
    12-22(13-15-24)21-8-4-2-5
    -9-21/h2-15,18-20,39H,16-
    17H2,1H3,(H,34,40)(H,41,4
    2);
    RATFAFAWIWHLMR-UHFFFAOYSA-N    		 O=C(Nc2ccc(c1ccccc1)cc2)CCn3nnc(c3)c6c4c
    c(C(=O)O)c(O)cc4n(c6c5ccccc5)C; Cn1c2cc(
    O)c(cc2c(c3cn(CCC(=O)Nc4ccc(cc4)c5ccccc5
    )nn3)c1c6ccccc6)C(O)=O; Cn1c2cc(c(cc2c(c
    1c3ccccc3)c4cn(nn4)CCC(=O)Nc5ccc(cc5)c6c
    cccc6)C(=O)O)O    		 3-{1-[3-(biphenyl-4-ylamino)-3-oxopropyl]-1H-1,2,3-triazol-4-yl}-6-hydroxy-1-methyl-2-phenyl-1H-indole-5-carboxylic acid
    30338 JZH
    ZINC000043196199    		 1 C21 H15 N3 O2 InChI=1S/C21H15N3O2/c25-1
    3-7-5-12(6-8-13)18-16-11-
    23-20-19(16)15(9-10-22-20
    )14-3-1-2-4-17(14)24-21(1
    8)26/h1-11,18,25H,(H,22,2
    3)(H,24,26)/t18-/m0/s1;
    LGIBDQRYOFBMTC-SFHVURJKSA-N    		 Oc1ccc(cc1)[CH]2C(=O)Nc3ccccc3c4ccnc5[nH
    ]cc2c45; c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)[
    C@@H](C(=O)N2)c5ccc(cc5)O; c1ccc2c(c1)-c
    3ccnc4c3c(c[nH]4)C(C(=O)N2)c5ccc(cc5)O;
    Oc1ccc(cc1)[C@@H]2C(=O)Nc3ccccc3c4ccnc5[
    nH]cc2c45; O=C5Nc1ccccc1c2c3c(ncc2)ncc3C
    5c4ccc(O)cc4    		 (3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo[4,5]cycloocta[1,2,3-cd]inden-4(3H)-one
    30339 JZI
    CHEMBL1090714
    ZINC000044717227    		 2 C22 H19 N O3 InChI=1S/C22H19NO3/c24-21
    (19-14-13-17-10-4-5-11-18
    (17)15-19)23-20(22(25)26)
    12-6-9-16-7-2-1-3-8-16/h1
    -11,13-15,20H,12H2,(H,23,
    24)(H,25,26)/b9-6+/t20-/m
    1/s1;
    OOTIJYFZZMIZHN-AQDCRGGLSA-N    		 c1ccc(cc1)/C=C/C[C@H](C(=O)O)NC(=O)c2ccc
    3ccccc3c2; OC(=O)[C@@H](C/C=C/c1ccccc1)N
    C(=O)c2ccc3ccccc3c2; O=C(O)C(NC(=O)c2ccc
    1c(cccc1)c2)C\C=C\c3ccccc3; c1ccc(cc1)C=
    CCC(C(=O)O)NC(=O)c2ccc3ccccc3c2; OC(=O)[
    CH](CC=Cc1ccccc1)NC(=O)c2ccc3ccccc3c2    		 (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid
    30340 JZJ
    CHEMBL1233784
    ZINC000058649758    		 1 C18 H16 Br N3 InChI=1S/C18H16BrN3/c19-1
    5-7-5-12(6-8-15)17-11-21-
    18(22-17)16-9-13-3-1-2-4-
    14(13)10-20-16/h1-8,11,16
    ,20H,9-10H2,(H,21,22)/t16
    -/m0/s1;
    ZBOUSWQJXIKQSX-INIZCTEOSA-N    		 Brc1ccc(cc1)c2c[nH]c(n2)[C@@H]3Cc4ccccc4
    CN3; c1ccc2c(c1)CC(NC2)c3[nH]cc(n3)c4ccc
    (cc4)Br; Brc1ccc(cc1)c2nc(nc2)C4NCc3cccc
    c3C4; c1ccc2c(c1)C[C@H](NC2)c3[nH]cc(n3)
    c4ccc(cc4)Br; Brc1ccc(cc1)c2c[nH]c(n2)[C
    H]3Cc4ccccc4CN3    		 (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
    30341 JZK
    CHEMBL1086880
    ZINC000049089365    		 1 C22 H25 Cl N4 O InChI=1S/C22H25ClN4O/c23-
    18-9-5-4-8-17(18)13-25-22
    -26-19-12-16(21(24)28)10-
    11-20(19)27(22)14-15-6-2-
    1-3-7-15/h4-5,8-12,15H,1-
    3,6-7,13-14H2,(H2,24,28)(
    H,25,26);
    DGENNQRBHYDWGG-UHFFFAOYSA-N    		 c1ccc(c(c1)CNc2nc3cc(ccc3n2CC4CCCCC4)C(=
    O)N)Cl; NC(=O)c1ccc2n(CC3CCCCC3)c(NCc4cc
    ccc4Cl)nc2c1; Clc1ccccc1CNc3nc2cc(ccc2n3
    CC4CCCCC4)C(=O)N    		 2-[(2-chlorobenzyl)amino]-1-(cyclohexylmethyl)-1H-benzimidazole-5-carboxamide
    30342 JZL
    ZINC000051047944    		 2 C23 H28 Cl N5 O2 InChI=1S/C23H28ClN5O2/c24
    -17-8-5-4-6-14(17)12-27-2
    3-28-19-11-16(22(26)31)10
    -18(25)21(19)29(23)13-15-
    7-2-1-3-9-20(15)30/h4-6,8
    ,10-11,15,20,30H,1-3,7,9,
    12-13,25H2,(H2,26,31)(H,2
    7,28)/t15-,20-/m0/s1;
    AQAQDMCJHAROPH-YWZLYKJASA-N    		 c1ccc(c(c1)CNc2nc3cc(cc(c3n2CC4CCCCCC4O)
    N)C(=O)N)Cl; c1ccc(c(c1)CNc2nc3cc(cc(c3n
    2C[C@@H]4CCCCC[C@@H]4O)N)C(=O)N)Cl; Clc1
    ccccc1CNc3nc2cc(cc(c2n3CC4CCCCCC4O)N)C(=
    O)N; NC(=O)c1cc(N)c2n(C[C@@H]3CCCCC[C@@H
    ]3O)c(NCc4ccccc4Cl)nc2c1; NC(=O)c1cc(N)c
    2n(C[CH]3CCCCC[CH]3O)c(NCc4ccccc4Cl)nc2c
    1    		 7-amino-2-[(2-chlorobenzyl)amino]-1-{[(1S,2S)-2-hydroxycycloheptyl]methyl}-1H-benzimidazole-5-carboxamide
    30343 JZM
    CHEMBL310759    		 1 C14 H11 Cl N4 S InChI=1S/C14H11ClN4S/c15-
    8-4-6-9(7-5-8)20-11-3-1-2
    -10-12(11)13(16)19-14(17)
    18-10/h1-7H,(H4,16,17,18,
    19);
    AVRPDIOCAAWICH-UHFFFAOYSA-N    		 c1cc2c(c(c1)Sc3ccc(cc3)Cl)c(nc(n2)N)N; C
    lc3ccc(Sc2c1c(nc(nc1N)N)ccc2)cc3; Nc1nc(
    N)c2c(Sc3ccc(Cl)cc3)cccc2n1    		 5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine
    30344 JZN
    CHEMBL1233786
    ZINC000044718952    		 3 C34 H37 F4 N5 O4 InChI=1S/C34H37F4N5O4/c1-
    20-13-26(40-19-33(46,34(3
    6,37)38)18-32(2,3)25-16-2
    2(35)10-11-29(25)47-4)24-
    17-41-43(28(24)14-20)23-8
    -5-7-21(15-23)31(45)42-12
    -6-9-27(42)30(39)44/h5,7-
    8,10-11,13-17,27,40,46H,6
    ,9,12,18-19H2,1-4H3,(H2,3
    9,44)/t27-,33-/m1/s1;
    AKJCJJOQRAGWOW-ZORMNXRFSA-N    		 COc1ccc(F)cc1C(C)(C)C[C@@](O)(CNc2cc(C)c
    c3n(ncc23)c4cccc(c4)C(=O)N5CCC[C@@H]5C(N
    )=O)C(F)(F)F; Fc1cc(c(OC)cc1)C(C)(C)CC(O
    )(C(F)(F)F)CNc2cc(cc3c2cnn3c5cc(C(=O)N4C
    (C(=O)N)CCC4)ccc5)C; Cc1cc(c2cnn(c2c1)c3
    cccc(c3)C(=O)N4CCC[C@@H]4C(=O)N)NC[C@](C
    C(C)(C)c5cc(ccc5OC)F)(C(F)(F)F)O; Cc1cc(
    c2cnn(c2c1)c3cccc(c3)C(=O)N4CCCC4C(=O)N)
    NCC(CC(C)(C)c5cc(ccc5OC)F)(C(F)(F)F)O; C
    Oc1ccc(F)cc1C(C)(C)C[C](O)(CNc2cc(C)cc3n
    (ncc23)c4cccc(c4)C(=O)N5CCC[CH]5C(N)=O)C
    (F)(F)F    		 1-{[3-(4-{[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1H-indazol-1-yl)phenyl]carbonyl}-D-prolinamide
    30345 JZO
    CHEMBL606919
    ZINC000044460338    		 5 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c1-24
    -20(16-7-8-17-18(12-16)23
    -10-9-22-17)19(21(26)25(2
    4)2)15-6-4-5-14(11-15)13-
    27-3/h4-12H,13H2,1-3H3;
    OWJLLMXRMBEWIM-UHFFFAOYSA-N    		 COCc1cccc(c1)C2=C(N(C)N(C)C2=O)c3ccc4ncc
    nc4c3; O=C3C(=C(c1ccc2nccnc2c1)N(N3C)C)c
    4cccc(c4)COC; CN1C(=C(C(=O)N1C)c2cccc(c2
    )COC)c3ccc4c(c3)nccn4    		 4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-3H-pyrazol-3-one
    30346 JZP
    CHEMBL510300
    ZINC000049899614    		 2 C33 H35 Cl2 N3 O6 S InChI=1S/C33H35Cl2N3O6S/c
    1-33(2)30(31(42)37-27-21-
    12-7-6-11-20(21)16-25(27)
    39)38(18-45-33)32(43)28(4
    1)24(15-19-9-4-3-5-10-19)
    36-26(40)17-44-29-22(34)1
    3-8-14-23(29)35/h3-14,24-
    25,27-28,30,39,41H,15-18H
    2,1-2H3,(H,36,40)(H,37,42
    )/t24-,25+,27-,28-,30+/m0
    /s1;
    XMAMZSZKRBFNLW-UPZHSWQNSA-N    		 CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2cccc
    c2)NC(=O)COc3c(cccc3Cl)Cl)O)C(=O)N[C@H]4
    c5ccccc5C[C@H]4O)C; O=C(NC2c1ccccc1CC2O)
    C5N(C(=O)C(O)C(NC(=O)COc3c(Cl)cccc3Cl)Cc
    4ccccc4)CSC5(C)C; CC1(C(N(CS1)C(=O)C(C(C
    c2ccccc2)NC(=O)COc3c(cccc3Cl)Cl)O)C(=O)N
    C4c5ccccc5CC4O)C; CC1(C)SCN([CH]1C(=O)N[
    CH]2[CH](O)Cc3ccccc23)C(=O)[CH](O)[CH](C
    c4ccccc4)NC(=O)COc5c(Cl)cccc5Cl; CC1(C)S
    CN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc2
    3)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)CO
    c5c(Cl)cccc5Cl    		 (4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
    KNI-10074
    30347 JZQ
    CHEMBL509191
    ZINC000049899605    		 2 C33 H35 F2 N3 O6 S InChI=1S/C33H35F2N3O6S/c1
    -33(2)30(31(42)37-27-21-1
    2-7-6-11-20(21)16-25(27)3
    9)38(18-45-33)32(43)28(41
    )24(15-19-9-4-3-5-10-19)3
    6-26(40)17-44-29-22(34)13
    -8-14-23(29)35/h3-14,24-2
    5,27-28,30,39,41H,15-18H2
    ,1-2H3,(H,36,40)(H,37,42)
    /t24-,25+,27-,28-,30+/m0/
    s1;
    KCNWMHBIZSWXTB-UPZHSWQNSA-N    		 CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2cccc
    c2)NC(=O)COc3c(cccc3F)F)O)C(=O)N[C@H]4c5
    ccccc5C[C@H]4O)C; O=C(NC2c1ccccc1CC2O)C5
    N(C(=O)C(O)C(NC(=O)COc3c(F)cccc3F)Cc4ccc
    cc4)CSC5(C)C; CC1(C)SCN([C@@H]1C(=O)N[C@
    @H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@
    H](Cc4ccccc4)NC(=O)COc5c(F)cccc5F; CC1(C
    )SCN([CH]1C(=O)N[CH]2[CH](O)Cc3ccccc23)C
    (=O)[CH](O)[CH](Cc4ccccc4)NC(=O)COc5c(F)
    cccc5F; CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)N
    C(=O)COc3c(cccc3F)F)O)C(=O)NC4c5ccccc5CC
    4O)C    		 (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
    KNI-10265
    30348 JZR
    ZINC000004521560    		 33 C12 H24 O6 InChI=1S/C12H24O6/c1-2-3-
    4-5-6-17-12-11(16)10(15)9
    (14)8(7-13)18-12/h8-16H,2
    -7H2,1H3/t8-,9-,10+,11-,1
    2-/m1/s1;
    JVAZJLFFSJARQM-RMPHRYRLSA-N    		 CCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O
    1)CO)O)O)O; CCCCCCOC1C(C(C(C(O1)CO)O)O)O
    ; CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]
    (O)[C@H]1O; CCCCCCO[CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1O    		 hexyl beta-D-glucopyranoside;
    hexyl beta-D-glucoside;
    hexyl D-glucoside;
    hexyl glucoside
    30349 JZS
    ZINC000058649742    		 2 C22 H21 F6 N5 O3 InChI=1S/C22H21F6N5O3/c1-
    11-6-16(30-10-20(36,21(23
    ,24)25)22(26,27)28)15-9-3
    1-33(17(15)7-11)14-5-3-4-
    13(8-14)19(35)32-12(2)18(
    29)34/h3-9,12,30,36H,10H2
    ,1-2H3,(H2,29,34)(H,32,35
    )/t12-/m1/s1;
    SDBGIXABAWIVLY-GFCCVEGCSA-N    		 Cc1cc(c2cnn(c2c1)c3cccc(c3)C(=O)N[C@H](C
    )C(=O)N)NCC(C(F)(F)F)(C(F)(F)F)O; Cc1cc(
    c2cnn(c2c1)c3cccc(c3)C(=O)NC(C)C(=O)N)NC
    C(C(F)(F)F)(C(F)(F)F)O; C[CH](NC(=O)c1cc
    cc(c1)n2ncc3c(NCC(O)(C(F)(F)F)C(F)(F)F)c
    c(C)cc23)C(N)=O; C[C@@H](NC(=O)c1cccc(c1
    )n2ncc3c(NCC(O)(C(F)(F)F)C(F)(F)F)cc(C)c
    c23)C(N)=O    		 N-[(1R)-2-amino-1-methyl-2-oxoethyl]-3-(6-methyl-4-{[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino}-1H-indazol-1-yl)benzamide
    30350 JZT
    ZINC000058649759    		 1 C39 H64 N6 O7 InChI=1S/C39H64N6O7/c1-9-
    19-40-34(50)32(48)25-17-1
    5-13-11-10-12-14-16-18-26
    (35(51)45-22-24-30(39(24,
    7)8)31(45)33(49)41-25)42-
    36(52)43-27(37(2,3)4)23-4
    4-28(46)20-38(5,6)21-29(4
    4)47/h9,24-27,30-32,48H,1
    ,10-23H2,2-8H3,(H,40,50)(
    H,41,49)(H2,42,43,52)/t24
    -,25-,26-,27+,30-,31-,32+
    /m0/s1;
    OCBUWZICDFQHBN-MHXQYHMZSA-N    		 CC(C)(C)[CH](CN1C(=O)CC(C)(C)CC1=O)NC(=O
    )N[CH]2CCCCCCCCC[CH](NC(=O)[CH]3[CH]4[CH
    ](CN3C2=O)C4(C)C)[CH](O)C(=O)NCC=C; CC1(
    CC(=O)N(C(=O)C1)CC(C(C)(C)C)NC(=O)NC2CCC
    CCCCCCC(NC(=O)C3C4C(C4(C)C)CN3C2=O)C(C(=
    O)NCC=C)O)C; CC1(CC(=O)N(C(=O)C1)C[C@H](
    C(C)(C)C)NC(=O)N[C@H]2CCCCCCCCC[C@H](NC(
    =O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN3C2=O)[
    C@H](C(=O)NCC=C)O)C; CC(C)(C)[C@@H](CN1C
    (=O)CC(C)(C)CC1=O)NC(=O)N[C@H]2CCCCCCCCC
    [C@H](NC(=O)[C@@H]3[C@@H]4[C@H](CN3C2=O)
    C4(C)C)[C@@H](O)C(=O)NCC=C    		 (2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-N-prop-2-en-1-ylethanamide
    30351 JZU
    ZINC000058639144    		 3 C10 H15 N7 O5 S InChI=1S/C10H15N7O5S/c11-
    8-5-9(14-2-13-8)17(3-15-5
    )10-7(19)6(18)4(22-10)1-1
    6-23(12,20)21/h2-4,6-7,10
    ,16,18-19H,1H2,(H2,11,13,
    14)(H2,12,20,21)/t4-,6-,7
    -,10-/m1/s1;
    RCHUICYCIUKUIY-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](N)(=O)=
    O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3
    O[C@H](CN[S](N)(=O)=O)[C@@H](O)[C@H]3O;
    c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNS(=O)(=O)
    N)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](
    [C@@H]([C@H](O3)CNS(=O)(=O)N)O)O)N    		 5'-deoxy-5'-(sulfamoylamino)adenosine
    30352 JZV 2 C20 H19 F3 N2 O4 InChI=1S/C20H19F3N2O4/c1-
    13(14-8-6-9-16(11-14)20(2
    1,22)23)24-29-12-15-7-4-5
    -10-17(15)18(25-28-3)19(2
    6)27-2/h4-11H,12H2,1-3H3/
    b24-13-,25-18+;
    ONCZDRURRATYFI-KEEMFBDKSA-N    		 CON=C(C(=O)OC)c1ccccc1CON=C(C)c2cccc(c2)
    C(F)(F)F; C/C(=N/OCc1ccccc1/C(=N\OC)/C(=
    O)OC)/c2cccc(c2)C(F)(F)F; CC(=NOCc1ccccc
    1C(=NOC)C(=O)OC)c2cccc(c2)C(F)(F)F; CO\N
    =C(C(=O)OC)/c1ccccc1CO\N=C(C)/c2cccc(c2)
    C(F)(F)F    		 methyl (2E)-(methoxyimino)(2-{[({(1Z)-1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)ethanoate
    30353 JZW
    CHEMBL1085160
    ZINC000044460362    		 1 C23 H29 N5 O4 S2 InChI=1S/C23H29N5O4S2/c1-
    34(30,31)28-7-5-26(6-8-28
    )15-19-14-20-21(33-19)23(
    27-9-11-32-12-10-27)25-22
    (24-20)18-4-2-3-17(13-18)
    16-29/h2-4,13-14,29H,5-12
    ,15-16H2,1H3;
    UTNWCQOGZIRULH-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c
    4cccc(c4)CO)N5CCOCC5; C[S](=O)(=O)N1CCN(
    CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc(CO)
    c5    		 [3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol
    30354 JZX
    CHEMBL1083810
    ZINC000044460363    		 1 C21 H27 N7 O3 S2 InChI=1S/C21H27N7O3S2/c1-
    33(29,30)28-6-4-26(5-7-28
    )14-16-12-17-19(32-16)21(
    27-8-10-31-11-9-27)25-20(
    24-17)15-2-3-18(22)23-13-
    15/h2-3,12-13H,4-11,14H2,
    1H3,(H2,22,23);
    JEHTXQHLTKVUGY-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c
    4ccc(nc4)N)N5CCOCC5; C[S](=O)(=O)N1CCN(C
    C1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5ccc(N)nc5    		 5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine
    30355 JZY
    CHEMBL1085177
    ZINC000044460364    		 1 C21 H28 N8 O3 S2 InChI=1S/C21H28N8O3S2/c1-
    14-16(12-23-21(22)24-14)1
    9-25-17-11-15(13-27-3-5-2
    9(6-4-27)34(2,30)31)33-18
    (17)20(26-19)28-7-9-32-10
    -8-28/h11-12H,3-10,13H2,1
    -2H3,(H2,22,23,24);
    XAZDYPNMXGDMSA-UHFFFAOYSA-N    		 Cc1nc(N)ncc1c2nc3cc(CN4CCN(CC4)[S](C)(=O
    )=O)sc3c(n2)N5CCOCC5; Cc1c(cnc(n1)N)c2nc
    3cc(sc3c(n2)N4CCOCC4)CN5CCN(CC5)S(=O)(=O
    )C    		 4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
    30356 JZZ
    ZINC000058650913    		 2 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c1-20
    (2,3)12-11-14-9-10-15-7-6
    -8-17(16(15)13-14)23-18(2
    5-5)21-22(4)19(23)24/h6-1
    0,13H,1-5H3;
    XLOATFKILHMZGY-UHFFFAOYSA-N    		 CC(C)(C)C#Cc1ccc2cccc(c2c1)N3C(=NN(C3=O)
    C)OC; COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C
    #CC(C)(C)C    		 4-[7-(3,3-dimethylbut-1-yn-1-yl)naphthalen-1-yl]-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    30357 K
    CHEMBL1233793
    DB01345    		 848 K InChI=1S/K/q+1;
    NPYPAHLBTDXSSS-UHFFFAOYSA-N    		 [K+] POTASSIUM ION
    30358 K00 0 C9 H15 F O8 InChI=1S/C9H15FO8/c10-3-5
    (14)6(15)8(4(13)2(12)1-11
    )18-7(3)9(16)17/h2-8,11-1
    5H,1H2,(H,16,17)/t2-,3-,4
    -,5+,6-,7+,8+/m1/s1;
    LYONSLFAVFDWPW-KVCYNOHXSA-N    		 C([C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H]([
    C@H](O1)C(=O)O)F)O)O)O)O)O; C(C(C(C1C(C(
    C(C(O1)C(=O)O)F)O)O)O)O)O; OC[C@@H](O)[C
    @@H](O)[C@@H]1O[C@@H]([C@H](F)[C@H](O)[C
    @H]1O)C(O)=O; OC[CH](O)[CH](O)[CH]1O[CH]
    ([CH](F)[CH](O)[CH]1O)C(O)=O    		 (2R,3R,4R,5R,6S)-3-FLUORO-4,5-DIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID
    30359 K01
    CHEMBL228369
    DB08032
    ZINC000000953703    		 2 C18 H22 N2 O2 S2 InChI=1S/C18H22N2O2S2/c1-
    3-20(4-2)18(22)15-12-8-5-
    6-9-13(12)24-17(15)19-16(
    21)14-10-7-11-23-14/h7,10
    -11H,3-6,8-9H2,1-2H3,(H,1
    9,21);
    NZTHBWHANVWSRX-UHFFFAOYSA-N    		 O=C(c1c3c(sc1NC(=O)c2sccc2)CCCC3)N(CC)CC
    ; CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CCCCc
    13; CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)C
    CCC2    		 N,N-DIETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
    30360 K02
    DB08033
    ZINC000016052555    		 2 C19 H24 N2 O2 S2 InChI=1S/C19H24N2O2S2/c1-
    4-21(5-2)19(23)16-13-11-1
    2(3)8-9-14(13)25-18(16)20
    -17(22)15-7-6-10-24-15/h6
    -7,10,12H,4-5,8-9,11H2,1-
    3H3,(H,20,22)/t12-/m1/s1;
    UQKSYQYWUHUIEH-GFCCVEGCSA-N    		 CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[C@@H
    ](C)Cc13; O=C(c1c3c(sc1NC(=O)c2sccc2)CCC
    (C3)C)N(CC)CC; CCN(CC)C(=O)c1c(NC(=O)c2s
    ccc2)sc3CC[CH](C)Cc13; CCN(CC)C(=O)c1c2c
    (sc1NC(=O)c3cccs3)CCC(C2)C; CCN(CC)C(=O)
    c1c2c(sc1NC(=O)c3cccs3)CC[C@H](C2)C    		 (5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
    30361 K03
    CHEMBL390721
    ZINC000016052557    		 2 C20 H26 N2 O2 S2 InChI=1S/C20H26N2O2S2/c1-
    5-22(6-2)19(24)16-13-12-2
    0(3,4)10-9-14(13)26-18(16
    )21-17(23)15-8-7-11-25-15
    /h7-8,11H,5-6,9-10,12H2,1
    -4H3,(H,21,23);
    BCQPPORYBRTCLZ-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C
    2)(C)C; CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc
    3CCC(C)(C)Cc13; O=C(c1c3c(sc1NC(=O)c2scc
    c2)CCC(C3)(C)C)N(CC)CC    		 N,N-DIETHYL-5,5-DIMETHYL-2-[(2-THIENYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
    30362 K04
    ZINC000225578152    		 6 C8 H11 N3 O2 S InChI=1S/C8H11N3O2S/c1-5-
    2-3-13-7(5)8(12)10-6-4-9-
    11-14-6/h4-5,7H,2-3H2,1H3
    ,(H,10,12)/t5-,7-/m0/s1;
    OAYBAYPFIGUPDE-FSPLSTOPSA-N    		 C[C@H]1CCO[C@@H]1C(=O)Nc2cnns2; C[CH]1CC
    O[CH]1C(=O)Nc2snnc2; C[C@H]1CCO[C@@H]1C(
    =O)Nc2snnc2; CC1CCOC1C(=O)Nc2cnns2; n2cc
    (NC(C1OCCC1C)=O)sn2    		 (2S,3S)-3-methyl-N-(1,2,3-thiadiazol-5-yl)tetrahydrofuran-2-carboxamide (non-preferred name)
    30363 K05
    CHEMBL1233795
    DB08034
    ZINC000000074303    		 1 C19 H16 N2 O4 InChI=1S/C19H16N2O4/c1-25
    -18-9-7-12-4-2-3-5-14(12)
    15(18)11-20-21-19(24)13-6
    -8-16(22)17(23)10-13/h2-1
    1,22-23H,1H3,(H,21,24)/b2
    0-11+;
    TVOPERZEGKBKAY-RGVLZGJSSA-N    		 COc1ccc2ccccc2c1C=NNC(=O)c3ccc(O)c(O)c3;
    COc1ccc2ccccc2c1/C=N/NC(=O)c3ccc(O)c(O)
    c3; COc1ccc2ccccc2c1C=NNC(=O)c3ccc(c(c3)
    O)O; COc1ccc2ccccc2c1\C=N\NC(=O)c3ccc(c(
    c3)O)O; O=C(c1cc(O)c(O)cc1)N/N=C/c3c2ccc
    cc2ccc3OC    		 (E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE
    30364 K06 1 C27 H29 N3 O3 InChI=1S/C27H29N3O3/c1-3-
    13-30-22-14-21(18-7-5-4-6
    -8-18)24(29-25(22)33-15-2
    3(30)31)19-9-11-20(12-10-
    19)27(28)16-26(2,32)17-27
    /h4-12,14,32H,3,13,15-17,
    28H2,1-2H3/t26-,27-;
    TVEPNGFDBLRHKR-MCZWQBSQSA-N    		 CCCN1C(=O)COc2nc(c3ccc(cc3)[C@@]4(N)C[C@
    @](C)(O)C4)c(cc12)c5ccccc5; CCCN1C(=O)CO
    c2nc(c3ccc(cc3)[C]4(N)C[C](C)(O)C4)c(cc1
    2)c5ccccc5; CCCN1c2cc(c(nc2OCC1=O)c3ccc(
    cc3)C4(CC(C4)(C)O)N)c5ccccc5    		 6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one
    30365 K07
    ZINC000097166125    		 6 C10 H14 Cl N3 O InChI=1S/C10H14ClN3O/c1-1
    4(5-8-2-3-15-6-8)10-9(11)
    4-12-7-13-10/h4,7-8H,2-3,
    5-6H2,1H3/t8-/m1/s1;
    OYKZBUOZAYBEHE-MRVPVSSYSA-N    		 CN(CC1CCOC1)c2c(cncn2)Cl; CN(C[C@H]1CCOC
    1)c2ncncc2Cl; n2c(N(CC1COCC1)C)c(cnc2)Cl
    ; CN(C[C@H]1CCOC1)c2c(cncn2)Cl; CN(C[CH]
    1CCOC1)c2ncncc2Cl    		 5-chloro-N-methyl-N-{[(3R)-oxolan-3-yl]methyl}pyrimidin-4-amine
    30366 K08
    CHEMBL4531596
    ZINC000098209060    		 2 C23 H24 N4 InChI=1S/C23H24N4/c1-15(2
    )18-10-8-17(9-11-18)14-22
    -16(3)19(12-13-23-24-26-2
    7-25-23)20-6-4-5-7-21(20)
    22/h4-11,14-15H,12-13H2,1
    -3H3,(H,24,25,26,27)/b22-
    14-;
    QSWFMFNUTKAURC-HMAPJEAMSA-N    		 CC\1=C(c2ccccc2/C1=C\c3ccc(cc3)C(C)C)CCc
    4[nH]nnn4; CC(C)c1ccc(cc1)/C=C2/C(=C(CCc
    3[nH]nnn3)c4ccccc24)C; CC(C)c1ccc(cc1)C=
    C2C(=C(CCc3[nH]nnn3)c4ccccc24)C; n1nnnc1
    CCC3=C(\C(=C\c2ccc(cc2)C(C)C)c4ccccc34)C
    ; CC1=C(c2ccccc2C1=Cc3ccc(cc3)C(C)C)CCc4
    [nH]nnn4    		 5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
    30367 K09
    CHEMBL4520775
    ZINC000098209061    		 2 C23 H23 F N4 InChI=1S/C23H23FN4/c1-14(
    2)17-6-4-16(5-7-17)12-21-
    15(3)19(10-11-23-25-27-28
    -26-23)22-13-18(24)8-9-20
    (21)22/h4-9,12-14H,10-11H
    2,1-3H3,(H,25,26,27,28)/b
    21-12-;
    XBRDZHUUARVXDN-MTJSOVHGSA-N    		 CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)C(C)C)F)
    CCc4[nH]nnn4; CC(C)c1ccc(cc1)C=C2C(=C(CC
    c3[nH]nnn3)c4cc(F)ccc24)C; CC(C)c1ccc(cc
    1)/C=C2/C(=C(CCc3[nH]nnn3)c4cc(F)ccc24)C
    ; Fc4ccc2c(C(=C(\C2=C\c1ccc(cc1)C(C)C)C)
    CCc3nnnn3)c4; CC1=C(c2cc(ccc2C1=Cc3ccc(c
    c3)C(C)C)F)CCc4[nH]nnn4    		 5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
    30368 K0A
    ZINC000082264779    		 8 C10 H14 N2 O S InChI=1S/C10H14N2OS/c1-7-
    9(11-8(2)14-7)10(13)12-5-
    3-4-6-12/h3-6H2,1-2H3;
    BRAPKXFMPGACJU-UHFFFAOYSA-N    		 Cc1sc(C)c(n1)C(=O)N2CCCC2; Cc1c(nc(s1)C)
    C(=O)N2CCCC2; N1(CCCC1)C(=O)c2c(sc(n2)C)
    C    		 (2,5-dimethyl-1,3-thiazol-4-yl)(pyrrolidin-1-yl)methanone
    30369 K0B
    CHEMBL5424568    		 1 C27 H22 F2 N8 O InChI=1S/C27H22F2N8O/c28-
    19-7-8-20-23(22(19)29)33-
    21(32-20)14-30-25-24-26(3
    5-27(34-25)36-9-11-38-12-
    10-36)37(15-31-24)18-6-5-
    16-3-1-2-4-17(16)13-18/h1
    -8,13,15H,9-12,14H2,(H,32
    ,33)(H,30,34,35);
    DOPHVIBXJOSQHB-UHFFFAOYSA-N    		 c1ccc2cc(ccc2c1)n3cnc4c3nc(nc4NCc5[nH]c6
    ccc(c(c6n5)F)F)N7CCOCC7; Fc1ccc2[nH]c(CN
    c3nc(nc4n(cnc34)c5ccc6ccccc6c5)N7CCOCC7)
    nc2c1F    		 ~{N}-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-2-morpholin-4-yl-9-naphthalen-2-yl-purin-6-amine
    30370 K0C 4 C19 H18 N4 O S InChI=1S/C19H18N4OS/c1-11
    -9-21-16(12(2)18(11)24-3)
    10-25-19-22-15-7-6-14-13(
    17(15)23-19)5-4-8-20-14/h
    4-9H,10H2,1-3H3,(H,22,23);
    ZCTVXZKHWUMYFI-UHFFFAOYSA-N    		 COc1c(C)cnc(CSc2[nH]c3c(ccc4ncccc34)n2)c
    1C; Cc1cnc(c(c1OC)C)CSc2[nH]c3c4cccnc4cc
    c3n2; Cc1c(OC)c(C)cnc1CSc1nc2ccc3ncccc3c
    2[NH]1    		 2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-imidazo[4,5-f]quinoline
    30371 K0D
    ZINC000049090219    		 11 C9 H13 N3 O2 S InChI=1S/C9H13N3O2S/c1-6-
    5-14-7(2)4-12(6)9(13)8-3-
    10-15-11-8/h3,6-7H,4-5H2,
    1-2H3/t6-,7+/m0/s1;
    IKMQGCCZPWFVJE-NKWVEPMBSA-N    		 CC1CN(C(CO1)C)C(=O)c2cnsn2; n2cc(C(N1C(C
    )COC(C)C1)=O)ns2; C[C@@H]1CN([C@H](CO1)C
    )C(=O)c2cnsn2; C[CH]1CN([CH](C)CO1)C(=O)
    c2cnsn2; C[C@@H]1CN([C@@H](C)CO1)C(=O)c2
    cnsn2    		 [(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone
    30372 K0E
    CHEMBL4211454
    ZINC000202060564    		 1 C23 H19 F3 N8 O InChI=1S/C23H19F3N8O/c24-
    13-2-1-3-14(10-13)34-12-2
    8-20-21(31-23(32-22(20)34
    )33-6-8-35-9-7-33)27-11-1
    7-29-16-5-4-15(25)18(26)1
    9(16)30-17/h1-5,10,12H,6-
    9,11H2,(H,29,30)(H,27,31,
    32);
    CEBMEQPREMCWOL-UHFFFAOYSA-N    		 Fc1cccc(c1)n2cnc3c(NCc4[nH]c5c(F)c(F)ccc
    5n4)nc(nc23)N6CCOCC6; c1cc(cc(c1)F)n2cnc
    3c2nc(nc3NCc4[nH]c5c(n4)ccc(c5F)F)N6CCOC
    C6    		 ~{N}-[[6,7-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methyl]-9-(3-fluorophenyl)-2-morpholin-4-yl-purin-6-amine
    30373 K0F 0 C29 H29 N2 O4 InChI=1S/C29H29N2O4/c1-32
    -25-8-7-21-22(6-4-3-5-19-
    9-12-30-13-10-19)28-23-16
    -27-26(34-18-35-27)15-20(
    23)11-14-31(28)17-24(21)2
    9(25)33-2/h7-10,12-13,15-
    17H,3-6,11,14,18H2,1-2H3/
    q+1;
    YAGGXYGFEKMOOG-UHFFFAOYSA-N    		 COc1ccc2c(c1OC)c[n+]3c(c2CCCCc4ccncc4)-c
    5cc6c(cc5CC3)OCO6; COc1ccc2c(CCCCc3ccncc
    3)c4c5cc6OCOc6cc5CC[n+]4cc2c1OC    		 16,17-dimethoxy-21-(4-pyridin-4-ylbutyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaene;
    Berberine
    30374 K0G
    CHEMBL1412642
    ZINC000000037406    		 25 C12 H11 N3 O InChI=1S/C12H11N3O/c16-12
    (14-10-5-2-1-3-6-10)15-11
    -7-4-8-13-9-11/h1-9H,(H2,
    14,15,16);
    WBKYYDBHEGTTON-UHFFFAOYSA-N    		 O=C(Nc1ccccc1)Nc2cccnc2; c1ccc(cc1)NC(=O
    )Nc2cccnc2; N(c1cccnc1)C(Nc2ccccc2)=O    		 N-phenyl-N'-pyridin-3-ylurea
    30375 K0H 1 C36 H44 Cl N5 O7 InChI=1S/C36H44ClN5O7/c1-
    4-25-11-10-23-15-19-39(31
    (23)34(47)40(25)21-30(44)
    49-3)33(46)29-13-12-26-14
    -17-36(35(48)42(26)29)16-
    7-18-41(36)32(45)28(38-22
    (2)43)20-24-8-5-6-9-27(24
    )37/h5-6,8-11,14,17,23,25
    -26,28-29,31H,4,7,12-13,1
    5-16,18-21H2,1-3H3,(H,38,
    43)/t23-,25+,26-,28-,29-,
    31-,36+/m0/s1;
    VSCCVWMHHYBOGJ-WZYZTGQKSA-N    		 CCC1C=CC2CCN(C2C(=O)N1CC(=O)OC)C(=O)C3CC
    C4N3C(=O)C5(CCCN5C(=O)C(Cc6ccccc6Cl)NC(=
    O)C)C=C4; CC[C@@H]1C=C[C@H]2CCN([C@@H]2C
    (=O)N1CC(=O)OC)C(=O)[C@@H]3CC[C@H]4C=C[C
    @]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(C)=O)
    C(=O)N34; CC[CH]1C=C[CH]2CCN([CH]2C(=O)N
    1CC(=O)OC)C(=O)[CH]3CC[CH]4C=C[C]5(CCCN5
    C(=O)[CH](Cc6ccccc6Cl)NC(C)=O)C(=O)N34;
    CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(=
    O)OC)C(=O)[C@@H]3CC[C@@H]4N3C(=O)[C@@]5(
    CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(=O)C)C=C4    		 methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoate
    30376 K0I
    CHEMBL3188597
    ZINC000095616592    		 7 C22 H23 N5 O2 InChI=1S/C22H23N5O2/c28-2
    1(29)8-12-24-19-15-20(26-
    22(25-19)18-7-3-4-11-23-1
    8)27-13-9-16-5-1-2-6-17(1
    6)10-14-27/h1-7,11,15H,8-
    10,12-14H2,(H,28,29)(H,24
    ,25,26);
    AVZCPICCWKMZDT-UHFFFAOYSA-N    		 OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc
    4CC3; c1ccc2c(c1)CCN(CC2)c3cc(nc(n3)c4cc
    ccn4)NCCC(=O)O; O=C(O)CCNc2nc(c1ncccc1)n
    c(c2)N3CCc4c(CC3)cccc4    		 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid;
    3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
    30377 K0J
    ZINC000070190771    		 7 C5 H8 N4 O InChI=1S/C5H8N4O/c1-2-6-5
    (10)4-3-7-9-8-4/h3H,2H2,1
    H3,(H,6,10)(H,7,8,9);
    VTJBQJOBKLNCDW-UHFFFAOYSA-N    		 n1nnc(c1)C(NCC)=O; CCNC(=O)c1c[nH]nn1 N-ethyl-1H-1,2,3-triazole-4-carboxamide
    30378 K0K 1 C35 H42 Cl N5 O7 InChI=1S/C35H42ClN5O7/c1-
    3-24-10-9-22-14-18-38(30(
    22)33(47)39(24)20-29(43)4
    4)32(46)28-12-11-25-13-16
    -35(34(48)41(25)28)15-6-1
    7-40(35)31(45)27(37-21(2)
    42)19-23-7-4-5-8-26(23)36
    /h4-5,7-10,13,16,22,24-25
    ,27-28,30H,3,6,11-12,14-1
    5,17-20H2,1-2H3,(H,37,42)
    (H,43,44)/t22-,24+,25-,27
    -,28-,30-,35+/m0/s1;
    VKBPCLAGXRQASF-TUFUIHJKSA-N    		 CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(=
    O)O)C(=O)[C@@H]3CC[C@@H]4N3C(=O)[C@@]5(C
    CCN5C(=O)[C@H](Cc6ccccc6Cl)NC(=O)C)C=C4;
    CC[C@@H]1C=C[C@H]2CCN([C@@H]2C(=O)N1CC(
    O)=O)C(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C
    (=O)[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34;
    CCC1C=CC2CCN(C2C(=O)N1CC(=O)O)C(=O)C3CCC
    4N3C(=O)C5(CCCN5C(=O)C(Cc6ccccc6Cl)NC(=O
    )C)C=C4; CC[CH]1C=C[CH]2CCN([CH]2C(=O)N1
    CC(O)=O)C(=O)[CH]3CC[CH]4C=C[C]5(CCCN5C(
    =O)[CH](Cc6ccccc6Cl)NC(C)=O)C(=O)N34    		 2-[(3~{a}~{R},6~{R},8~{a}~{S})-1-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-6-ethyl-8-oxidanylidene-3,3~{a},6,8~{a}-tetrahydro-2~{H}-pyrrolo[2,3-c]azepin-7-yl]ethanoic acid
    30379 K0L 0 C10 H13 N O3 InChI=1S/C10H13NO3/c1-6-3
    -8(11)4-7(2)10(6)14-5-9(1
    2)13/h3-4H,5,11H2,1-2H3,(
    H,12,13);
    VBBVKAACCNVDOH-UHFFFAOYSA-N    		 Cc1cc(cc(c1OCC(=O)O)C)N; Cc1cc(N)cc(C)c1
    OCC(O)=O; O=C(O)COc1c(cc(cc1C)N)C    		 (4-amino-2,6-dimethylphenoxy)acetic acid
    30380 K0M
    ZINC000024475473    		 10 C9 H10 N4 O2 InChI=1S/C9H10N4O2/c1-6-5
    -7(15-12-6)9(14)10-8-3-4-
    13(2)11-8/h3-5H,1-2H3,(H,
    10,11,14);
    DMCIRIFKONIQNK-UHFFFAOYSA-N    		 Cn1ccc(NC(=O)c2onc(C)c2)n1; N(c1nn(cc1)C
    )C(c2onc(C)c2)=O; Cc1cc(on1)C(=O)Nc2ccn(
    n2)C    		 3-methyl-N-(1-methyl-1H-pyrazol-3-yl)-1,2-oxazole-5-carboxamide
    30381 K0N
    CHEMBL4778120    		 1 C17 H18 N4 O3 S InChI=1S/C17H18N4O3S/c1-1
    7(2,3)15-20-21-16(25-15)1
    9-14(23)11(9-18)7-10-5-6-
    12(22)13(8-10)24-4/h5-8,2
    2H,1-4H3,(H,19,21,23)/b11
    -7+;
    QETDAIRBSSGKBC-YRNVUSSQSA-N    		 CC(C)(C)c1nnc(s1)NC(=O)C(=Cc2ccc(c(c2)OC
    )O)C#N; COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(
    nn2)C(C)(C)C; CC(C)(C)c1nnc(s1)NC(=O)/C(
    =C/c2ccc(c(c2)OC)O)/C#N; COc1cc(ccc1O)\C
    =C(/C#N)C(=O)Nc2sc(nn2)C(C)(C)C    		 (~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
    30382 K0O
    ZINC000013373847    		 2 C15 H22 O4 InChI=1S/C15H22O4/c1-9(2)
    10-3-5-14-7-12(19-8-14)15
    (18,13(16)17)6-4-11(10)14
    /h11-12,18H,3-8H2,1-2H3,(
    H,16,17)/t11-,12+,14+,15+
    /m0/s1;
    IOYVXXQKVQKQIG-CTHBEMJXSA-N    		 CC(=C1CC[C@@]23[C@H]1CC[C@@]([C@@H](C2)O
    C3)(C(=O)O)O)C; CC(=C1CCC23C1CCC(C(C2)OC
    3)(C(=O)O)O)C; CC(C)=C1CC[C]23CO[CH](C2)
    [C](O)(CC[CH]13)C(O)=O; CC(C)=C1CC[C@]23
    CO[C@H](C2)[C@](O)(CC[C@@H]13)C(O)=O    		 Aspterric Acid;
    (1~{S},5~{S},8~{R},9~{R})-8-oxidanyl-4-propan-2-ylidene-10-oxatricyclo[7.2.1.0^{1,5}]dodecane-8-carboxylic acid
    30383 K0P
    ZINC000000355878    		 5 C12 H14 N4 O InChI=1S/C12H14N4O/c1-2-1
    6-9-10(7-15-16)6-14-12(17
    )11-4-3-5-13-8-11/h3-5,7-
    9H,2,6H2,1H3,(H,14,17);
    BMMWLPQUDGCRRJ-UHFFFAOYSA-N    		 CCn1cc(CNC(=O)c2cccnc2)cn1; N(Cc1cnn(c1)
    CC)C(c2cnccc2)=O; CCn1cc(cn1)CNC(=O)c2cc
    cnc2    		 N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
    30384 K0Q
    CHEMBL4455738    		 1 C17 H17 N3 O3 InChI=1S/C17H17N3O3/c21-1
    5-6-3-9-20(17(15)23)11-16
    (22)18-8-7-12-10-19-14-5-
    2-1-4-13(12)14/h1-6,9-10,
    19,21H,7-8,11H2,(H,18,22);
    NRCSONGNAATKNC-UHFFFAOYSA-N    		 OC1=CC=CN(CC(=O)NCCc2c[nH]c3ccccc23)C1=O
    ; c1ccc2c(c1)c(c[nH]2)CCNC(=O)CN3C=CC=C(
    C3=O)O    		 ~{N}-[2-(1~{H}-indol-3-yl)ethyl]-2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)ethanamide
    30385 K0R 1 C18 H15 Cl N6 O InChI=1S/C18H15ClN6O/c1-1
    1-15(19)16(24(2)23-11)17(
    26)21-14-8-9-25-10-13(20-
    18(25)22-14)12-6-4-3-5-7-
    12/h3-10H,1-2H3,(H,20,21,
    22,26);
    GWSNRQDCTSDALC-UHFFFAOYSA-N    		 Clc1c(C(=O)Nc2ccn3cc(nc3n2)c2ccccc2)n(C)
    nc1C; Cc1c(c(n(n1)C)C(=O)Nc2ccn3cc(nc3n2
    )c4ccccc4)Cl; Cn1nc(C)c(Cl)c1C(=O)Nc2ccn
    3cc(nc3n2)c4ccccc4    		 4-chloro-1,3-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
    30386 K0S
    ZINC000000115413    		 5 C11 H12 N4 O S InChI=1S/C11H12N4OS/c1-2-
    5-9-14-15-11(17-9)13-10(1
    6)8-6-3-4-7-12-8/h3-4,6-7
    H,2,5H2,1H3,(H,13,15,16);
    YLIXOWXKFVUKRS-UHFFFAOYSA-N    		 CCCc1sc(NC(=O)c2ccccn2)nn1; CCCc1nnc(s1)
    NC(=O)c2ccccn2; n1nc(CCC)sc1NC(c2ncccc2)
    =O    		 N-(5-propyl-1,3,4-thiadiazol-2-yl)pyridine-2-carboxamide
    30387 K0T
    CHEMBL4636775    		 1 C34 H45 N7 O6 S InChI=1S/C34H45N7O6S/c1-4
    0(2)28-17-8-14-25-24(28)1
    3-9-18-30(25)48(46,47)41-
    22-7-6-16-29(41)32(43)38-
    26(20-19-23-11-4-3-5-12-2
    3)31(42)39-27(33(44)45)15
    -10-21-37-34(35)36/h3-5,8
    -9,11-14,17-18,26-27,29H,
    6-7,10,15-16,19-22H2,1-2H
    3,(H,38,43)(H,39,42)(H,44
    ,45)(H4,35,36,37)/t26-,27
    -,29-/m0/s1;
    MKNCAFDCRIGOAN-YCVJPRETSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)N3CCCCC3C(=O
    )NC(CCc4ccccc4)C(=O)NC(CCCNC(=N)N)C(=O)O
    ; CN(C)c1cccc2c1cccc2[S](=O)(=O)N3CCCC[C
    @H]3C(=O)N[C@@H](CCc4ccccc4)C(=O)N[C@@H]
    (CCCNC(N)=N)C(O)=O; CN(C)c1cccc2c1cccc2[
    S](=O)(=O)N3CCCC[CH]3C(=O)N[CH](CCc4cccc
    c4)C(=O)N[CH](CCCNC(N)=N)C(O)=O; [H]/N=C
    (/N)\NCCC[C@@H](C(=O)O)NC(=O)[C@H](CCc1c
    cccc1)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c3cccc
    4c3cccc4N(C)C    		 (2~{S})-5-carbamimidamido-2-[[(2~{S})-2-[[(2~{S})-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-2-yl]carbonylamino]-4-phenyl-butanoyl]amino]pentanoic acid
    30388 K0U 3 C11 H11 Cl3 O2 S InChI=1S/C11H11Cl3O2S/c1-
    5(2)10(11(15)16)17-9-4-7(
    13)6(12)3-8(9)14/h3-5,10H
    ,1-2H3,(H,15,16)/t10-/m0/
    s1;
    NZZHJGDJZXXDGX-JTQLQIEISA-N    		 CC(C)[CH](Sc1cc(Cl)c(Cl)cc1Cl)C(O)=O; Cl
    c1cc(SC(C(=O)O)C(C)C)c(Cl)cc1Cl; CC(C)[C
    @@H](C(=O)O)Sc1cc(c(cc1Cl)Cl)Cl; CC(C)C(
    C(=O)O)Sc1cc(c(cc1Cl)Cl)Cl; CC(C)[C@H](S
    c1cc(Cl)c(Cl)cc1Cl)C(O)=O    		 (2S)-3-methyl-2-[(2,4,5-trichlorophenyl)sulfanyl]butanoic acid
    30389 K0V
    CHEMBL1469026
    ZINC000000800871    		 9 C12 H22 N2 O3 InChI=1S/C12H22N2O3/c1-12
    (2,3)13-11(16)14-7-5-9(6-
    8-14)10(15)17-4/h9H,5-8H2
    ,1-4H3,(H,13,16);
    YNDIZCMKDPECRX-UHFFFAOYSA-N    		 COC(=O)C1CCN(CC1)C(=O)NC(C)(C)C; N(C(C)(
    C)C)C(=O)N1CCC(CC1)C(OC)=O; CC(C)(C)NC(=
    O)N1CCC(CC1)C(=O)OC    		 methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate
    30390 K0W 4 C6 H20 O30 P8 InChI=1S/C6H20O30P8/c7-37
    (8,9)29-1-2(30-38(10,11)1
    2)4(32-40(16,17)18)6(34-4
    4(27,28)36-42(22,23)24)5(
    3(1)31-39(13,14)15)33-43(
    25,26)35-41(19,20)21/h1-6
    H,(H,25,26)(H,27,28)(H2,7
    ,8,9)(H2,10,11,12)(H2,13,
    14,15)(H2,16,17,18)(H2,19
    ,20,21)(H2,22,23,24)/t1-,
    2-,3+,4+,5-,6+/m0/s1;
    GXPFHIDIIMSLOF-FTYOSCRSSA-N    		 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)OP(=O)(
    O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)O; O[P](O)(=O)O[C@H]1[C@H
    ](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]
    (O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(=
    O)O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O; O[P]
    (O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P]
    (O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[C
    H](O[P](O)(=O)O[P](O)(O)=O)[CH]1O[P](O)(
    O)=O; [C@@H]1([C@@H]([C@H]([C@@H]([C@@H]
    ([C@@H]1OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O
    P(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
    )OP(=O)(O)O    		 [(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate
    30391 K0X
    CHEMBL4290493
    ZINC000205636120    		 2 C24 H34 F N7 O2 InChI=1S/C24H34FN7O2/c25-
    18-10-8-17(9-11-18)15-30-
    22(33)19-16-31-24-29-14-5
    -2-1-4-13-28-23(34)20(26)
    7-3-6-12-27-21(19)32-24/h
    8-11,16,20H,1-7,12-15,26H
    2,(H,28,34)(H,30,33)(H2,2
    7,29,31,32)/t20-/m0/s1;
    ONIHBIZGUJZDHG-FQEVSTJZSA-N    		 c1cc(ccc1CNC(=O)c2cnc3nc2NCCCCC(C(=O)NCC
    CCCCN3)N)F; c1cc(ccc1CNC(=O)c2cnc3nc2NCC
    CC[C@@H](C(=O)NCCCCCCN3)N)F; N[C@H]1CCCC
    Nc2nc(NCCCCCCNC1=O)ncc2C(=O)NCc3ccc(F)cc
    3; C1CCCNC(=O)C(N)CCCCNc2c(cnc(NCC1)n2)C
    (=O)NCc3ccc(cc3)F; N[CH]1CCCCNc2nc(NCCCC
    CCNC1=O)ncc2C(=O)NCc3ccc(F)cc3    		 (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide;
    UNC2541
    30392 K0Y
    ZINC000000128548    		 6 C8 H10 N2 O4 InChI=1S/C8H10N2O4/c1-5-3
    -6(10-14-5)8(12)9-4-7(11)
    13-2/h3H,4H2,1-2H3,(H,9,1
    2);
    FPAQMEYCJIMDCC-UHFFFAOYSA-N    		 COC(=O)CNC(=O)c1cc(C)on1; Cc1cc(no1)C(=O
    )NCC(=O)OC; n1c(C(NCC(OC)=O)=O)cc(C)o1    		 methyl N-(5-methyl-1,2-oxazole-3-carbonyl)glycinate
    30393 K0Z
    CHEMBL4795023    		 1 C13 H9 Br N4 O3 S InChI=1S/C13H9BrN4O3S/c1-
    21-10-5-7(2-3-9(10)19)4-8
    (6-15)11(20)16-13-18-17-1
    2(14)22-13/h2-5,19H,1H3,(
    H,16,18,20)/b8-4+;
    IOTWDUPCILVATH-XBXARRHUSA-N    		 COc1cc(ccc1O)/C=C(\C#N)/C(=O)Nc2nnc(s2)B
    r; COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(Br)nn
    2; COc1cc(ccc1O)C=C(C#N)C(=O)Nc2nnc(s2)B
    r; COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(Br)
    nn2    		 (~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
    30394 K10
    CHEMBL411930
    DB08035
    ZINC000029050717    		 1 C18 H23 N5 InChI=1S/C18H23N5/c1-11-6
    -7-12(2)13(8-11)9-14-15-1
    6(19)20-10-21-17(15)23(22
    -14)18(3,4)5/h6-8,10H,9H2
    ,1-5H3,(H2,19,20,21);
    QUPXEJURIFFVSX-UHFFFAOYSA-N    		 Cc1ccc(C)c(Cc2nn(c3ncnc(N)c23)C(C)(C)C)c
    1; Cc1ccc(c(c1)Cc2c3c(ncnc3n(n2)C(C)(C)C
    )N)C; n1c(c2c(nc1)n(nc2Cc3cc(ccc3C)C)C(C
    )(C)C)N    		 1-TERT-BUTYL-3-(2,5-DIMETHYLBENZYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE
    30395 K11
    CHEMBL463323
    ZINC000039205007    		 1 C28 H20 F3 N7 O InChI=1S/C28H20F3N7O/c1-3
    2-26-34-14-12-21(35-26)19
    -7-4-13-33-25(19)39-24-11
    -10-20(17-5-2-3-6-18(17)2
    4)36-27-37-22-9-8-16(28(2
    9,30)31)15-23(22)38-27/h2
    -15H,1H3,(H,32,34,35)(H2,
    36,37,38);
    VIHXUAKPZPXVSW-UHFFFAOYSA-N    		 CNc1nccc(n1)c2cccnc2Oc3ccc(c4c3cccc4)Nc5
    [nH]c6cc(ccc6n5)C(F)(F)F; FC(F)(F)c6cc1c
    (nc(n1)Nc5c2ccccc2c(Oc4ncccc4c3nc(ncc3)N
    C)cc5)cc6; CNc1nccc(n1)c2cccnc2Oc3ccc(Nc
    4[nH]c5cc(ccc5n4)C(F)(F)F)c6ccccc36    		 N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
    30396 K12
    ZINC000066156892    		 0 C12 H27 O5 P InChI=1S/C12H27O5P/c13-11
    -9-7-5-3-1-2-4-6-8-10-12-
    17-18(14,15)16/h13H,1-12H
    2,(H2,14,15,16);
    QDHWEQVVRFFGKU-UHFFFAOYSA-N    		 OCCCCCCCCCCCCO[P](O)(O)=O; C(CCCCCCOP(=O
    )(O)O)CCCCCO; O=P(OCCCCCCCCCCCCO)(O)O    		 12-hydroxydodecyl dihydrogen phosphate
    30397 K13
    ZINC000098209062    		 10 C28 H39 N3 O7 S InChI=1S/C28H39N3O7S/c1-3
    -19(2)16-31(39(34,35)22-1
    1-9-21(29)10-12-22)17-25(
    32)24(15-20-7-5-4-6-8-20)
    30-28(33)38-26-18-37-27-2
    3(26)13-14-36-27/h4-12,19
    ,23-27,32H,3,13-18,29H2,1
    -2H3,(H,30,33)/t19-,23-,2
    4-,25+,26-,27+/m0/s1;
    NKLRQHQHYBFPSD-DRMLODCJSA-N    		 CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N
    C(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(
    =O)c4ccc(N)cc4; CC[C@H](C)C[N@@](C[C@H](
    [C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C
    @H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N; CC[CH](
    C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2
    CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4;
    O=S(=O)(c1ccc(N)cc1)N(CC(C)CC)CC(O)C(NC
    (=O)OC2COC3OCCC23)Cc4ccccc4; CCC(C)CN(CC
    (C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)
    (=O)c4ccc(cc4)N    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate
    30398 K14
    ZINC000098209063    		 6 C29 H40 N2 O8 S InChI=1S/C29H40N2O8S/c1-4
    -20(2)17-31(40(34,35)23-1
    2-10-22(36-3)11-13-23)18-
    26(32)25(16-21-8-6-5-7-9-
    21)30-29(33)39-27-19-38-2
    8-24(27)14-15-37-28/h5-13
    ,20,24-28,32H,4,14-19H2,1
    -3H3,(H,30,33)/t20-,24-,2
    5-,26+,27-,28+/m0/s1;
    CXUFZTSMYKDYRK-QKULBLGOSA-N    		 CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O
    )O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc
    (OC)cc4; CC[C@H](C)CN(C[C@@H](O)[C@H](Cc
    1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23
    )[S](=O)(=O)c4ccc(OC)cc4; O=S(=O)(c1ccc(
    OC)cc1)N(CC(C)CC)CC(O)C(NC(=O)OC2COC3OCC
    C23)Cc4ccccc4; CCC(C)CN(CC(C(Cc1ccccc1)N
    C(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)
    OC; CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccc
    cc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S
    (=O)(=O)c4ccc(cc4)OC    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate
    30399 K15
    CHEMBL1290526
    ZINC000064549627    		 1 C20 H33 N7 O5 InChI=1S/C20H33N7O5/c1-2-
    3-4-5-7-26(8-6-12(21)20(3
    0)31)9-13-15(28)16(29)19(
    32-13)27-11-25-14-17(22)2
    3-10-24-18(14)27/h10-13,1
    5-16,19,28-29H,2-9,21H2,1
    H3,(H,30,31)(H2,22,23,24)
    /t12-,13+,15+,16+,19+/m0/
    s1;
    PUFLVFWUSGLSNL-BPAMBQHCSA-N    		 CCCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([
    C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; CCCCCC
    N(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H](
    [C@@H](O1)n2cnc3c2ncnc3N)O)O; O=C(O)C(N)
    CCN(CCCCCC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3
    O; CCCCCCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)O; CCCCCCN(CC[CH](N)C(O)=O)
    C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc
    23    		 5'-{[(3S)-3-amino-3-carboxypropyl](hexyl)amino}-5'-deoxyadenosine
    30400 K16
    CHEMBL255708
    ZINC000003871989    		 1 C28 H38 N2 O4 InChI=1S/C28H38N2O4/c1-5-
    17-16-30-9-7-19-13-27(33-
    3)28(34-4)15-22(19)24(30)
    11-20(17)10-23-21-14-26(3
    2-2)25(31)12-18(21)6-8-29
    -23/h12-15,17,20,23-24,29
    ,31H,5-11,16H2,1-4H3/t17-
    ,20-,23+,24-/m0/s1;
    DTGZHCFJNDAHEN-OZEXIGSWSA-N    		 CC[C@H]1CN2CCc3cc(c(cc3[C@@H]2C[C@@H]1C[
    C@@H]4c5cc(c(cc5CCN4)O)OC)OC)OC; CC[C@H]
    1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C
    @H]4NCCc5cc(O)c(OC)cc45; CCC1CN2CCc3cc(c
    (cc3C2CC1CC4c5cc(c(cc5CCN4)O)OC)OC)OC; C
    C[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1C[
    CH]4NCCc5cc(O)c(OC)cc45    		 Cephaeline;
    (1~{R})-1-[[(2~{S},3~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
    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).