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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    33601
    PUA
    CHEMBL401150
    DB03186
    ZINC000095613423    		 2 C19 H27 N7 O20 P4 InChI=1S/C19H27N7O20P4/c2
    0-16-13-17(22-6-21-16)26(
    7-23-13)18-14(28)15(45-48
    (33,34)35)10(43-18)5-41-4
    9(36,37)46-50(38,39)44-8-
    3-12(25-2-1-11(27)24-19(2
    5)29)42-9(8)4-40-47(30,31
    )32/h1-2,6-10,12,14-15,18
    ,28H,3-5H2,(H,36,37)(H,38
    ,39)(H2,20,21,22)(H,24,27
    ,29)(H2,30,31,32)(H2,33,3
    4,35)/t8-,9+,10+,12+,14+,
    15+,18+/m0/s1;
    JIAJERGOUFOENU-LNAOLWRRSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@H]4C
    [C@@H](O[C@@H]4COP(=O)(O)O)N5C=CC(=O)NC5
    =O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)[CH]3
    O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4C[CH]
    (O[CH]4CO[P](O)(O)=O)N5C=CC(=O)NC5=O)[CH
    ](O[P](O)(O)=O)[CH]3O; c1nc(c2c(n1)n(cn2
    )C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4CC(OC4
    COP(=O)(O)O)N5C=CC(=O)NC5=O)OP(=O)(O)O)O
    )N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@
    ](O)(=O)O[P@@](O)(=O)O[C@H]4C[C@@H](O[C@
    @H]4CO[P](O)(O)=O)N5C=CC(=O)NC5=O)[C@@H]
    (O[P](O)(O)=O)[C@H]3O; O=C1C=CN(C(=O)N1)
    C5OC(COP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)OCC
    4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O)C5    		 ADENYLATE-3'-PHOSPHATE-[[2'-DEOXY-URIDINE-5'-PHOSPHATE]-3'-PHOSPHATE];
    U-PI-A-PI
    33602
    PUB
    ZINC000040164449    		 941 C33 H42 N4 O6 InChI=1S/C33H42N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h15,26-27,35H,7-14H2,1
    -6H3,(H,36,43)(H,37,42)(H
    ,38,39)(H,40,41)/b28-15-/
    t26-,27+/m1/s1;
    KDCCOOGTVSRCHX-YYVBKQGDSA-N    		 CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C[C
    H]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC
    (O)=O)c2C; CCC1=C(C(=O)NC1Cc2c(c(c([nH]2
    )C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)CC)C)C)C
    CC(=O)O)CCC(=O)O)C)C; CCC1=C(C(=O)N[C@H]
    1Cc2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)C[C@@H
    ]4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)
    C)C; CCC1=C(C)C(=O)N[C@H]1Cc2[nH]c(\C=C3
    /N=C(C[C@H]4NC(=O)C(=C4C)CC)C(=C3CCC(O)=
    O)C)c(CCC(O)=O)c2C    		 PHYCOUROBILIN
    33603
    PUC
    CHEMBL521784
    ZINC000008716754    		 8 C21 H34 O4 InChI=1S/C21H34O4/c1-2-3-
    6-9-17(22)12-13-19-18(16-
    14-20(19)25-15-16)10-7-4-
    5-8-11-21(23)24/h4,7,12-1
    3,16-20,22H,2-3,5-6,8-11,
    14-15H2,1H3,(H,23,24)/b7-
    4-,13-12+/t16-,17+,18+,19
    -,20-/m1/s1;
    LQANGKSBLPMBTJ-BRSNVKEHSA-N    		 CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O;
    CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@
    @H]1C/C=C\CCCC(=O)O)CO2)O; CCCCC[CH](O)C
    =C[CH]1[CH]2C[CH](CO2)[CH]1CC=CCCCC(O)=O
    ; CCCCC[C@H](O)/C=C/[C@H]1[C@H]2C[C@H](C
    O2)[C@@H]1C\C=C/CCCC(O)=O    		 (5Z)-7-{(1R,4S,5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid;
    15-Hydroxy-11 alpha,9 alpha-(epoxymethano)prosta-5,13-dienoic Acid
    33604
    PUD    		 4 C6 H12 O5 InChI=1S/C6H12O5/c1-3(8)5
    (10)6(11)4(9)2-7/h3,5-8,1
    0-11H,2H2,1H3/t3-,5-,6+/m
    0/s1;
    QZNPNKJXABGCRC-ZXEDONINSA-N    		 C[CH](O)[CH](O)[CH](O)C(=O)CO; C[C@H](O)
    [C@H](O)[C@H](O)C(=O)CO; CC(C(C(C(=O)CO)
    O)O)O; C(O)(C(C)O)C(C(CO)=O)O; C[C@@H]([
    C@@H]([C@@H](C(=O)CO)O)O)O    		 6-deoxy-L-psicose
    33605
    PUE
    ZINC000020357882    		 1 C11 H13 N O2 InChI=1S/C11H13NO2/c13-11
    (14)9-6-7-12(8-9)10-4-2-1
    -3-5-10/h1-5,9H,6-8H2,(H,
    13,14)/t9-/m1/s1;
    IOFLKIRLUFZCHR-SECBINFHSA-N    		 c1ccc(cc1)N2CCC(C2)C(=O)O; OC(=O)[CH]1CC
    N(C1)c2ccccc2; OC(=O)[C@@H]1CCN(C1)c2ccc
    cc2; c1ccc(cc1)N2CC[C@H](C2)C(=O)O    		 (3~{R})-1-phenylpyrrolidine-3-carboxylic acid
    33606
    PUF    		 3 C6 H12 O5 InChI=1S/C6H12O5/c1-3-4(8
    )5(9)6(10,2-7)11-3/h3-5,7
    -10H,2H2,1H3/t3-,4-,5-,6+
    /m0/s1;
    CJJCPDZKQKUXSS-OMMKOOBNSA-N    		 C[CH]1O[C](O)(CO)[CH](O)[CH]1O; C(O)C1(C
    (C(O)C(O1)C)O)O; C[C@H]1[C@@H]([C@@H]([C
    @](O1)(CO)O)O)O; CC1C(C(C(O1)(CO)O)O)O;
    C[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O    		 6-deoxy-alpha-L-psicofuranose;
    6-deoxy-alpha-L-psicose;
    6-deoxy-L-psicose;
    6-deoxy-psicose
    33607
    PUG
    CHEMBL1235497
    ZINC000058650741    		 17 C10 H14 N4 O7 InChI=1S/C10H14N4O7/c15-2
    -4(17)6(18)3(16)1-14-7-5(
    11-10(14)21)8(19)13-9(20)
    12-7/h3-4,6,15-18H,1-2H2,
    (H,11,21)(H2,12,13,19,20)
    /t3-,4-,6+/m1/s1;
    XIBHHWBJHOTHGZ-KODRXGBYSA-N    		 C(C(C(C(CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC
    1=O; O=C1C2=C(NC(=O)N1)N(C(=O)N2)CC(O)C(
    O)C(O)CO; OC[CH](O)[CH](O)[CH](O)CN1C(=O
    )NC2=C1NC(=O)NC2=O; C([C@H]([C@@H]([C@@H
    ](CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC1=O; O
    C[C@@H](O)[C@@H](O)[C@H](O)CN1C(=O)NC2=C
    1NC(=O)NC2=O    		 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)
    33608
    PUI
    CHEMBL5169665
    ZINC000225393408    		 1 C9 H9 N3 InChI=1S/C9H9N3/c1-6-5-8(
    10)12-7-3-2-4-11-9(6)7/h2
    -5H,1H3,(H2,10,12);
    SXHWPJIVPMKZBW-UHFFFAOYSA-N    		 Cc1cc(nc2c1nccc2)N; Cc1cc(N)nc2cccnc12 4-methyl-1,5-naphthyridin-2-amine
    33609
    PUJ    		 2 C39 H48 F2 N3 O5 Si InChI=1S/C39H47F2N3O5Si/c
    1-4-5-6-7-15-48-17-18-49-
    16-14-42-38(45)26-8-11-31
    (39(46)47)34(19-26)37-32-
    12-9-29(43-22-27(40)23-43
    )20-35(32)50(2,3)36-21-30
    (10-13-33(36)37)44-24-28(
    41)25-44/h8-13,19-21,27-2
    8H,4-7,14-18,22-25H2,1-3H
    3,(H-,42,45,46,47)/p+1;
    WMFJHJNMBLRDFB-UHFFFAOYSA-O    		 c15c(ccc(c1)N2CC(F)C2)C(c3c(ccc(c3)C(NCC
    OCCOCCCCCC)=O)C(O)=O)=C6C=C\C(=[N+]4/CC(
    F)C4)C=C6[Si]5(C)C; CCCCCCOCCOCCNC(=O)c1
    ccc(C(O)=O)c(c1)C2=C3C=C[C](C=C3[Si](C)(
    C)c4cc(ccc24)N5CC(F)C5)=[N+]6C[CH](F)C6;
    CCCCCCOCCOCCNC(=O)c1ccc(c(c1)C2=C3C=CC(
    =[N+]4CC(C4)F)C=C3[Si](c5c2ccc(c5)N6CC(C
    6)F)(C)C)C(=O)O    		 (1E,3S)-1-{10-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-7-(3-fluoroazetidin-1-yl)-5,5-dimethyldibenz o[b,e]silin-3(5H)-ylidene}-3-fluoroazetidin-1-ium;
    JF635
    33610
    PUK    		 0 C18 H22 N2 O2 InChI=1S/C18H22N2O2/c19-1
    6(11-14-7-3-1-4-8-14)13-2
    0-17(18(21)22)12-15-9-5-2
    -6-10-15/h1-10,16-17,20H,
    11-13,19H2,(H,21,22)/t16-
    ,17-/m0/s1;
    DOVYKTPJUZCUGU-IRXDYDNUSA-N    		 c1ccc(cc1)CC(CNC(Cc2ccccc2)C(=O)O)N; c1c
    cc(cc1)C[C@@H](CN[C@@H](Cc2ccccc2)C(=O)O
    )N; N[CH](CN[CH](Cc1ccccc1)C(O)=O)Cc2ccc
    cc2; O=C(O)C(NCC(N)Cc1ccccc1)Cc2ccccc2;
    N[C@H](CN[C@@H](Cc1ccccc1)C(O)=O)Cc2cccc
    c2    		 N-[(2S)-2-amino-3-phenylpropyl]-L-phenylalanine
    33611
    PUL    		 2 C47 H66 O13 InChI=1S/C47H66O13/c1-29-
    20-19-21-31(3)42(53)38(50
    )24-17-11-10-12-18-25-40(
    60-41(52)27-26-30(2)39(51
    )28-29)33(5)43(54)32(4)36
    (48)22-15-13-14-16-23-37(
    49)34(6)58-47-46(57-9)44(
    55)45(56-8)35(7)59-47/h10
    -24,26,28,32-35,37-40,43-
    47,49-51,54-55H,25,27H2,1
    -9H3/b11-10+,14-13+,18-12
    +,20-19+,22-15+,23-16+,24
    -17+,29-28+,30-26+,31-21+
    /t32-,33-,34+,35-,37+,38+
    ,39-,40+,43-,44+,45+,46-,
    47-/m1/s1;
    FXSFWUNCIOIMAC-VXILMCRLSA-N    		 O=C1C(=CC=CC(=CC(O)C(=CCC(=O)OC(CC=CC=CC
    =CC1O)C(C)C(O)C(C(=O)\C=C\C=C\C=C\C(O)C(
    OC2OC(C(OC)C(O)C2OC)C)C)C)C)C)C; CC1C(C(
    C(C(O1)OC(C)C(C=CC=CC=CC(=O)C(C)C(C(C)C2
    CC=CC=CC=CC(C(=O)C(=CC=CC(=CC(C(=CCC(=O)
    O2)C)O)C)C)O)O)O)OC)O)OC; CO[CH]1[CH](C)
    O[CH](O[CH](C)[CH](O)C=CC=CC=CC(=O)[CH](
    C)[CH](O)[CH](C)[CH]2CC=CC=CC=C[CH](O)C(
    =O)C(=CC=CC(=C[CH](O)C(=CCC(=O)O2)C)C)C)
    [CH](OC)[CH]1O; CO[C@H]1[C@@H](C)O[C@@H]
    (O[C@@H](C)[C@@H](O)/C=C/C=C/C=C/C(=O)[C
    @@H](C)[C@@H](O)[C@H](C)[C@@H]2C/C=C/C=C
    /C=C/[C@H](O)C(=O)\C(=C\C=C\C(=C\[C@@H](
    O)\C(=C\CC(=O)O2)C)C)C)[C@H](OC)[C@H]1O;
    C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O
    [C@@H](C)[C@H](\C=C\C=C\C=C\C(=O)[C@@H](
    C)[C@H]([C@H](C)[C@@H]2C\C=C\C=C\C=C\[C@
    @H](C(=O)C(=C\C=C\C(=C\[C@H](/C(=C/CC(=O
    )O2)/C)O)\C)C)O)O)O)OC)O)OC    		 (1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,14E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-11,22-DIOXOOX ACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-YL]-2,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-TRIEN-1-YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L-GALACTOPYRANOSIDE;
    PULVOMYCIN
    33612
    PUM
    ZINC000150304238    		 1 C17 H26 N8 O9 InChI=1S/C17H26N8O9/c18-9
    (26)2-1-7(25(33)10(27)5-2
    2-16(19)20)15(31)21-4-8-1
    1(28)12(29)13(34-8)6-3-23
    -17(32)24-14(6)30/h3,7-8,
    11-13,28-29,33H,1-2,4-5H2
    ,(H2,18,26)(H,21,31)(H4,1
    9,20,22)(H2,23,24,30,32)/
    t7-,8+,11+,12+,13-/m0/s1;
    XDEYHXABZOKKDZ-YFKLLHAASA-N    		 C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CNC(=O)C(C
    CC(=O)N)N(C(=O)CNC(=N)N)O)O)O; [H]/N=C(/
    N)\NCC(=O)N([C@@H](CCC(=O)N)C(=O)NC[C@@H
    ]1[C@H]([C@H]([C@@H](O1)C2=CNC(=O)NC2=O)
    O)O)O; NC(=N)NCC(=O)N(O)[C@@H](CCC(N)=O)
    C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=
    CNC(=O)NC2=O; O=C1C(=CNC(N1)=O)C2OC(C(C2
    O)O)CNC(=O)C(N(O)C(=O)CN/C(N)=N)CCC(N)=O
    ; NC(=N)NCC(=O)N(O)[CH](CCC(N)=O)C(=O)NC
    [CH]1O[CH]([CH](O)[CH]1O)C2=CNC(=O)NC2=O    		 (1S)-1,4-anhydro-5-[(N-carbamimidoylglycyl-N~2~-hydroxy-L-glutaminyl)amino]-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol;
    pseudouridimycin
    33613
    PUN    		 1 C16 H34 InChI=1S/C16H34/c1-13(2)1
    0-15(6,7)12-16(8,9)11-14(
    3,4)5/h13H,10-12H2,1-9H3;
    RDUBCTHNBWFPTP-UHFFFAOYSA-N    		 CC(C)CC(C)(C)CC(C)(C)CC(C)(C)C; CC(CC(CC
    (CC(C)C)(C)C)(C)C)(C)C    		 2,2,4,4,6,6,8-heptamethylnonane
    33614
    PUO    		 1 C24 H24 Cl F N2 O3 InChI=1S/C24H24ClFN2O3/c1
    -3-6-15-11-16-12-27-9-10-
    28(20(30)4-2)13-17(27)14-
    31-24(16)23(26)21(15)22-1
    8(25)7-5-8-19(22)29/h5,7-
    8,11,17,29H,4,9-10,12-14H
    2,1-2H3/t17-/m1/s1;
    JBRIYRDJXQTWRH-QGZVFWFLSA-N    		 CCC(=O)N1CCN2Cc3cc(c(c(c3OCC2C1)F)c4c(cc
    cc4Cl)O)C#CC; CCC(=O)N1CCN2Cc3cc(c(c(c3O
    C[C@H]2C1)F)c4c(cccc4Cl)O)C#CC; CCC(=O)N
    1CCN2Cc3cc(C#CC)c(c(F)c3OC[CH]2C1)c4c(O)
    cccc4Cl; CCC(=O)N1CCN2Cc3cc(C#CC)c(c(F)c
    3OC[C@H]2C1)c4c(O)cccc4Cl    		 1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one
    33615
    PUP
    ZINC000098209323    		 1 C14 H22 N2 O15 P2 InChI=1S/C14H22N2O15P2/c1
    7-3-7-11(6(18)4-27-7)31-3
    3(25,26)28-5-8-12(30-32(2
    2,23)24)10(20)13(29-8)16-
    2-1-9(19)15-14(16)21/h1-2
    ,6-8,10-13,17-18,20H,3-5H
    2,(H,25,26)(H,15,19,21)(H
    2,22,23,24)/t6-,7+,8+,10+
    ,11-,12+,13+/m0/s1;
    CTEYAHSJKMGMOL-HHUJUQMJSA-N    		 OC[C@H]1OC[C@H](O)[C@@H]1O[P](O)(=O)OC[C
    @H]2O[C@H]([C@H](O)[C@@H]2O[P](O)(O)=O)N
    3C=CC(=O)NC3=O; C1C(C(C(O1)CO)OP(=O)(O)O
    CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)OP(=O)(O)O
    )O; C1[C@@H]([C@@H]([C@H](O1)CO)OP(=O)(O
    )OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=
    O)NC3=O)O)OP(=O)(O)O)O; OC[CH]1OC[CH](O)
    [CH]1O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]
    2O[P](O)(O)=O)N3C=CC(=O)NC3=O; O=P(OC1C(
    O)COC1CO)(O)OCC3OC(N2C(=O)NC(=O)C=C2)C(O
    )C3OP(=O)(O)O
    33616
    PUQ    		 1 C21 H22 O10 InChI=1S/C21H22O10/c22-8-
    16-17(26)18(27)19(28)21(3
    1-16)30-15-7-12-13(25)5-1
    1(24)6-14(12)29-20(15)9-1
    -3-10(23)4-2-9/h1-7,16-28
    H,8H2/t16-,17-,18+,19-,20
    ?,21+/m0/s1;
    SNGNSJWVINEVCL-FGWZRKRKSA-N    		 OC[CH]1O[CH](OC2=Cc3c(O)cc(O)cc3O[CH]2c4
    ccc(O)cc4)[CH](O)[CH](O)[CH]1O; c1cc(ccc
    1C2C(=Cc3c(cc(cc3O2)O)O)O[C@H]4[C@H]([C@
    @H]([C@H]([C@@H](O4)CO)O)O)O)O; c1cc(ccc
    1C2C(=Cc3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO
    )O)O)O)O; OC[C@@H]1O[C@@H](OC2=Cc3c(O)cc
    (O)cc3O[C@H]2c4ccc(O)cc4)[C@@H](O)[C@H](
    O)[C@H]1O    		 pelargonidin 3-O-beta-D-glucoside;
    (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-2~{H}-chromen-3-yl]oxy]oxane-3,4,5-triol
    33617
    PUR    		 2 C10 H13 N4 O4 InChI=1S/C10H12N4O4/c15-2
    -6-7(16)8(17)10(18-6)14-4
    -13-5-1-11-3-12-9(5)14/h1
    ,3-4,6-8,10,15-17H,2H2/p+
    1/t6-,7-,8-,10-/m1/s1;
    MRWXACSTFXYYMV-FDDDBJFASA-O    		 c1c2c(ncn1)n(c[nH+]2)C3C(C(C(O3)CO)O)O;
    OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c[nH+]
    c3cncnc23; c1c2c(ncn1)n(c[nH+]2)[C@H]3[C
    @@H]([C@@H]([C@H](O3)CO)O)O; OC[CH]1O[CH
    ]([CH](O)[CH]1O)n2c[nH+]c3cncnc23; OCC3O
    C(n2c[nH+]c1cncnc12)C(O)C3O    		 PURINE RIBOSIDE
    33618
    PUS
    ZINC000263620707    		 2 C12 H17 N4 O9 P InChI=1S/C12H17N4O9P/c1-6
    -10(17)8(7(2-14-6)4-25-26
    (21,22)23)3-15-9(11(18)19
    )5-24-16-12(13)20/h2-3,9,
    17H,4-5H2,1H3,(H,18,19)(H
    3,13,16,20)(H2,21,22,23)/
    b15-3+/t9-/m0/s1;
    LKTMSPZJJUSLRR-FUOCOAHQSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CONC(=O)N)
    C(=O)O)O; N(/C(CONC(N)=O)C(O)=O)=C\c1c(c
    (ncc1COP(O)(=O)O)C)O; Cc1ncc(CO[P](O)(O)
    =O)c(C=N[CH](CONC(N)=O)C(O)=O)c1O; Cc1c(
    c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CONC(=O)
    N)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C
    @@H](CONC(N)=O)C(O)=O)c1O    		 (E)-O-(carbamoylamino)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine
    33619
    PUT
    CHEMBL46257
    DB01917
    ZINC000005828633    		 63 C4 H12 N2 InChI=1S/C4H12N2/c5-3-1-2
    -4-6/h1-6H2;
    KIDHWZJUCRJVML-UHFFFAOYSA-N    		 C(CCN)CN; NCCCCN 1,4-DIAMINOBUTANE;
    PUTRESCINE
    33620
    PUU    		 3 C21 H18 Cl N3 O2 InChI=1S/C21H18ClN3O2/c1-
    13(26)25-9-8-17(18-10-15(
    22)6-7-20(18)25)21(27)24-
    19-12-23-11-14-4-2-3-5-16
    (14)19/h2-7,10-12,17H,8-9
    H2,1H3,(H,24,27)/t17-/m1/
    s1;
    OYAZCEPXBNBUAT-QGZVFWFLSA-N    		 CC(=O)N1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cn
    cc4c3cccc4; CC(=O)N1CC[C@@H](C(=O)Nc2cnc
    c3ccccc23)c4cc(Cl)ccc14; CC(=O)N1CCC(c2c
    1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4; CC(=O)N
    1CC[CH](C(=O)Nc2cncc3ccccc23)c4cc(Cl)ccc
    14; CC(=O)N1CCC(c2cc(Cl)ccc21)C(=O)Nc1cn
    cc2ccccc21    		 (4R)-1-acetyl-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
    33621
    PUV    		 1 C23 H22 F N3 O5 S InChI=1S/C23H22FN3O5S/c1-
    23(12-20(28)27-22-25-7-8-
    33-22)16-11-19(18(31-2)9-
    13(16)5-6-26-23)32-14-3-4
    -15(21(29)30)17(24)10-14/
    h3-4,7-11,26H,5-6,12H2,1-
    2H3,(H,29,30)(H,25,27,28)
    /t23-/m1/s1;
    PZYUALDJGJBZEM-HSZRJFAPSA-N    		 c1cc(cc(c1C(O)=O)F)Oc2cc3c(cc2OC)CCNC3(C
    )CC(Nc4nccs4)=O; COc1cc2CCN[C](C)(CC(=O)
    Nc3sccn3)c2cc1Oc4ccc(C(O)=O)c(F)c4; COc1
    cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc
    (C(O)=O)c(F)c4; CC1(c2cc(c(cc2CCN1)OC)Oc
    3ccc(c(c3)F)C(=O)O)CC(=O)Nc4nccs4; C[C@]
    1(c2cc(c(cc2CCN1)OC)Oc3ccc(c(c3)F)C(=O)O
    )CC(=O)Nc4nccs4    		 2-fluoro-4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
    33622
    PUW    		 2 C6 H15 N2 O4 P InChI=1S/C6H15N2O4P/c7-3-
    1-2-4-8-6(9)5-13(10,11)12
    /h1-5,7H2,(H,8,9)(H2,10,1
    1,12);
    VJPDOEGJBRLVCO-UHFFFAOYSA-N    		 O=C(NCCCCN)CP(=O)(O)O; C(CCNC(=O)CP(=O)(
    O)O)CN; NCCCCNC(=O)C[P](O)(O)=O    		 N-(PHOSPHONOACETYL)-PUTRESCINE
    33623
    PUX
    CHEMBL109822
    DB04254
    ZINC000003833895    		 1 C17 H18 F N5 O2 InChI=1S/C17H18FN5O2/c1-2
    -3-6-23-13(20-14-15(19)21
    -17(18)22-16(14)23)8-10-4
    -5-11-12(7-10)25-9-24-11/
    h4-5,7H,2-3,6,8-9H2,1H3,(
    H2,19,21,22);
    ARWHTQLGMWHTAZ-UHFFFAOYSA-N    		 CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)nc(F)nc14;
    Fc1nc2n(c(nc2c(n1)N)Cc3ccc4OCOc4c3)CCCC
    ; CCCCn1c(nc2c1nc(nc2N)F)Cc3ccc4c(c3)OCO
    4    		 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-PURIN-6-YLAMINE
    33624
    PUY
    CHEMBL469912
    DB08437
    ZINC000053147179    		 7 C22 H29 N7 O5 InChI=1S/C22H29N7O5/c1-28
    (2)19-17-20(25-10-24-19)2
    9(11-26-17)22-18(31)16(15
    (9-30)34-22)27-21(32)14(2
    3)8-12-4-6-13(33-3)7-5-12
    /h4-7,10-11,14-16,18,22,3
    0-31H,8-9,23H2,1-3H3,(H,2
    7,32)/t14-,15+,16+,18+,22
    +/m0/s1;
    RXWNCPJZOCPEPQ-NVWDDTSBSA-N    		 O=C(NC3C(OC(n2cnc1c2ncnc1N(C)C)C3O)CO)C(
    N)Cc4ccc(OC)cc4; COc1ccc(C[C@H](N)C(=O)N
    [C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c
    (ncnc34)N(C)C)cc1; CN(C)c1c2c(ncn1)n(cn2
    )C3C(C(C(O3)CO)NC(=O)C(Cc4ccc(cc4)OC)N)O
    ; CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@
    @H]([C@H](O3)CO)NC(=O)[C@H](Cc4ccc(cc4)O
    C)N)O; COc1ccc(C[CH](N)C(=O)N[CH]2[CH](O
    )[CH](O[CH]2CO)n3cnc4c(ncnc34)N(C)C)cc1    		 PUROMYCIN
    33625
    PUZ
    CHEMBL326082
    DB03137
    ZINC000003833894    		 1 C19 H20 F N5 O2 InChI=1S/C19H20FN5O2/c1-4
    -5-6-9-25-15(22-16-17(21)
    23-19(20)24-18(16)25)11-1
    2-10-13(26-2)7-8-14(12)27
    -3/h1,7-8,10H,5-6,9,11H2,
    2-3H3,(H2,21,23,24);
    RMOYVWKKOKERSW-UHFFFAOYSA-N    		 COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)
    c1; Fc1nc(c2nc(n(c2n1)CCCC#C)Cc3cc(OC)cc
    c3OC)N; COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCC
    C#C)F)N)OC    		 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLAMINE
    33626
    PV0
    CHEMBL4082531
    ZINC000095920683    		 1 C14 H13 N O6 S InChI=1S/C14H13NO6S/c16-9
    -1-2-14(13(19)4-9)22(20,2
    1)15-6-8-3-10(17)5-12(18)
    11(8)7-15/h1-5,16-19H,6-7
    H2;
    SVUZJWAAXPEMKJ-UHFFFAOYSA-N    		 c1cc(c(cc1O)O)S(=O)(=O)N2Cc3cc(cc(c3C2)O
    )O; Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3cc(O)c
    c(O)c3C2; O=S(=O)(c1ccc(O)cc1O)N3Cc2cc(O
    )cc(O)c2C3    		 2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoindole-4,6-diol
    33627
    PV1
    CHEMBL4168598
    ZINC000034777595    		 1 C15 H12 Br N O3 InChI=1S/C15H12BrNO3/c16-
    12-5-11(13(18)6-14(12)19)
    15(20)17-7-9-3-1-2-4-10(9
    )8-17/h1-6,18-19H,7-8H2;
    OTKZPCDLOLLPPV-UHFFFAOYSA-N    		 c1ccc2c(c1)CN(C2)C(=O)c3cc(c(cc3O)O)Br;
    Oc1cc(O)c(cc1Br)C(=O)N2Cc3ccccc3C2; Brc1
    cc(c(O)cc1O)C(=O)N3Cc2ccccc2C3    		 (5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2-yl)methanone
    33628
    PV2
    ZINC000095920913    		 1 C14 H13 N O4 S InChI=1S/C14H13NO4S/c16-1
    2-5-6-14(13(17)7-12)20(18
    ,19)15-8-10-3-1-2-4-11(10
    )9-15/h1-7,16-17H,8-9H2;
    GBZLIDQSMMVGSH-UHFFFAOYSA-N    		 c1ccc2c(c1)CN(C2)S(=O)(=O)c3ccc(cc3O)O;
    Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccccc3C2;
    O=S(=O)(c1ccc(O)cc1O)N3Cc2ccccc2C3    		 4-(isoindolin-2-ylsulfonyl)benzene-1,3-diol
    33629
    PV3
    ZINC000040732681    		 1 C20 H19 Cl N2 O InChI=1S/C20H19ClN2O/c21-
    19-6-3-4-17(12-19)15-24-2
    0-7-2-1-5-18(20)14-23-13-
    16-8-10-22-11-9-16/h1-12,
    23H,13-15H2;
    YRYYIHISROZCQD-UHFFFAOYSA-N    		 c1ccc(c(c1)CNCc2ccncc2)OCc3cccc(c3)Cl; C
    lc1cccc(COc2ccccc2CNCc3ccncc3)c1; Clc1cc
    cc(c1)COc1ccccc1CNCc1ccncc1    		 1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-4-yl)methyl]methanamine
    33630
    PV4
    ZINC000034962079    		 11 C15 H16 O2 InChI=1S/C15H16O2/c1-2-6-
    12-9-10-15(14(16)11-12)17
    -13-7-4-3-5-8-13/h3-5,7-1
    1,16H,2,6H2,1H3;
    JOZACDNAOCTHDN-UHFFFAOYSA-N    		 CCCc1ccc(Oc2ccccc2)c(O)c1; O(c1ccccc1)c2
    ccc(cc2O)CCC; CCCc1ccc(c(c1)O)Oc2ccccc2    		 2-phenoxy-5-propyl-phenol
    33631
    PV5
    CHEMBL4748924    		 1 C21 H16 F N7 O InChI=1S/C21H16FN7O/c1-12
    -14(3-2-5-24-12)17-10-26-
    21(29-11-27-28-20(17)29)2
    5-9-16-15-4-6-30-19(15)13
    (8-23)7-18(16)22/h2-3,5,7
    ,10-11H,4,6,9H2,1H3,(H,25
    ,26);
    HTLKMVIYVDETDN-UHFFFAOYSA-N    		 Cc1ncccc1c2cnc(NCc3c(F)cc(C#N)c4OCCc34)n
    5cnnc25; Cc1c(cccn1)c2cnc(n3c2nnc3)NCc4c
    (cc(c5c4CCO5)C#N)F    		 5-fluoranyl-4-[[[8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
    33632
    PV6
    ZINC000001603710    		 2 C7 H7 N O S InChI=1S/C7H7NOS/c8-7(9)5
    -3-1-2-4-6(5)10/h1-4,10H,
    (H2,8,9);
    RIDMSOMIFFTEJO-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)N)S; O=C(N)c1ccccc1S; NC
    (=O)c1ccccc1S    		 2-sulfanylbenzamide
    33633
    PV7    		 1 C23 H23 N3 O5 S InChI=1S/C23H23N3O5S/c1-2
    3(13-20(27)26-22-24-9-10-
    32-22)17-12-19(18(30-2)11
    -15(17)7-8-25-23)31-16-5-
    3-14(4-6-16)21(28)29/h3-6
    ,9-12,25H,7-8,13H2,1-2H3,
    (H,28,29)(H,24,26,27)/t23
    -/m1/s1;
    CPPVZZXHKAJGRZ-HSZRJFAPSA-N    		 C[C@]1(c2cc(c(cc2CCN1)OC)Oc3ccc(cc3)C(=O
    )O)CC(=O)Nc4nccs4; CC1(c2cc(c(cc2CCN1)OC
    )Oc3ccc(cc3)C(=O)O)CC(=O)Nc4nccs4; COc1c
    c2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(
    cc4)C(O)=O; c1c3c(cc(OC)c1Oc2ccc(C(O)=O)
    cc2)CCNC3(C)CC(Nc4nccs4)=O; COc1cc2CCN[C
    ](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(cc4)C(O)
    =O    		 4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
    33634
    PV8
    CHEMBL4062355
    ZINC000095920797    		 1 C14 H13 N O5 S InChI=1S/C14H13NO5S/c16-1
    1-2-1-9-7-15(8-10(9)5-11)
    21(19,20)14-4-3-12(17)6-1
    3(14)18/h1-6,16-18H,7-8H2;
    WRKXOYGLVREKOE-UHFFFAOYSA-N    		 c1cc2c(cc1O)CN(C2)S(=O)(=O)c3ccc(cc3O)O;
    Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccc(O)cc3
    C2; O=S(=O)(c1ccc(O)cc1O)N3Cc2ccc(O)cc2C
    3    		 4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol
    33635
    PV9
    CHEMBL1201753
    DB08860
    ZINC000001534965    		 1 C25 H24 F N O4 InChI=1S/C25H24FNO4/c26-1
    7-9-7-15(8-10-17)24-20-3-
    1-2-4-22(20)27-25(16-5-6-
    16)21(24)12-11-18(28)13-1
    9(29)14-23(30)31/h1-4,7-1
    2,16,18-19,28-29H,5-6,13-
    14H2,(H,30,31)/b12-11+/t1
    8-,19-/m1/s1;
    VGYFMXBACGZSIL-MCBHFWOFSA-N    		 O=C(O)CC(O)CC(O)/C=C/c1c(c2ccccc2nc1C1CC
    1)c1ccc(F)cc1; O[CH](C[CH](O)C=Cc1c(nc2c
    cccc2c1c3ccc(F)cc3)C4CC4)CC(O)=O; O[C@H]
    (C[C@H](O)/C=C/c1c(nc2ccccc2c1c3ccc(F)cc
    3)C4CC4)CC(O)=O; c1ccc2c(c1)c(c(c(n2)C3C
    C3)C=CC(CC(CC(=O)O)O)O)c4ccc(cc4)F; c1cc
    c2c(c1)c(c(c(n2)C3CC3)/C=C/[C@H](C[C@H](
    CC(=O)O)O)O)c4ccc(cc4)F    		 Pitavastatin;
    (3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
    33636
    PVA
    ZINC000002569589    		 0 C4 H12 N O3 P InChI=1S/C4H12NO3P/c1-3(2
    )4(5)9(6,7)8/h3-4H,5H2,1-
    2H3,(H2,6,7,8)/t4-/m1/s1;
    DGSLPJDIFKVSIB-SCSAIBSYSA-N    		 CC(C)C(N)P(=O)(O)O; CC(C)[C@H](N)P(=O)(O
    )O; O=P(O)(O)C(N)C(C)C; CC(C)[CH](N)[P](
    O)(O)=O; CC(C)[C@H](N)[P](O)(O)=O    		 1-AMINO-2-METHYL-PROPYLPHOSPHONIC ACID
    33637
    PVB
    CHEMBL23254
    DB02733
    ZINC000000582590    		 6 C20 H25 Cl N6 O3 InChI=1S/C20H25ClN6O3/c1-
    10(2)15(8-28)24-20-25-17(
    16-18(26-20)27(9-22-16)11
    (3)4)23-12-5-6-13(19(29)3
    0)14(21)7-12/h5-7,9-11,15
    ,28H,8H2,1-4H3,(H,29,30)(
    H2,23,24,25,26)/t15-/m0/s
    1;
    ZKDXRFMOHZVXSG-HNNXBMFYSA-N    		 CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)N
    c3ccc(c(c3)Cl)C(=O)O; CC(C)C(CO)Nc1nc(c2
    c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O;
    CC(C)[CH](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2
    )c3ncn(C(C)C)c3n1; CC(C)[C@H](CO)Nc1nc(N
    c2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1; O
    =C(O)c1ccc(cc1Cl)Nc3nc(nc2c3ncn2C(C)C)NC
    (C(C)C)CO    		 PURVALANOL B;
    2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC ACID
    33638
    PVC
    DB08438
    ZINC000100036745    		 1 C22 H40 O8 InChI=1S/C22H40O8/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-18(24)30-16-17(23)19
    (25)20(26)21(27)22(28)29/
    h17,19,23,25-27H,2-16H2,1
    H3,(H,28,29)/b21-20-/t17-
    ,19+/m0/s1;
    XWTWKBKNEMLBKW-KCWNHAIFSA-N    		 O=C(OCC(O)C(O)C(/O)=C(/O)C(=O)O)CCCCCCCC
    CCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C
    @H](/C(=C(\C(=O)O)/O)/O)O)O; CCCCCCCCCCC
    CCCCC(=O)OC[CH](O)[CH](O)C(O)=C(O)C(O)=O
    ; CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O
    )\C(O)=C(O)/C(O)=O; CCCCCCCCCCCCCCCC(=O)
    OCC(C(C(=C(C(=O)O)O)O)O)O    		 (2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID
    33639
    PVE
    ZINC000103554187    		 10 C17 H18 N3 O7 InChI=1S/C17H17N3O7/c21-1
    2-6-8-5-9(19-14(23)1-2-15
    (24)25)16-18-4-3-10(17(26
    )27)20(16)11(8)7-13(12)22
    /h5-7,10H,1-4H2,(H5,18,19
    ,21,22,23,24,25,26,27)/p+
    1/t10-/m0/s1;
    PKIXPGNFUHEBHN-JTQLQIEISA-O    		 c1c2cc(c(cc2[n+]3c(c1NC(=O)CCC(=O)O)NCCC
    3C(=O)O)O)O; OC(=O)CCC(=O)Nc1cc2cc(O)c(O
    )cc2[n+]3[CH](CCNc13)C(O)=O; c1c2cc(c(cc
    2[n+]3c(c1NC(=O)CCC(=O)O)NCC[C@H]3C(=O)O
    )O)O; OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+
    ]3[C@@H](CCNc13)C(O)=O; O=C(O)CCC(=O)Nc1
    cc3c([n+]2c1NCCC2C(=O)O)cc(O)c(O)c3    		 (1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROXY-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-A]QUINOLIN-11-IUM
    33640
    PVF
    ZINC000011801327    		 1 C14 H14 Cl N O InChI=1S/C14H14ClNO/c15-1
    3-6-4-11(5-7-13)10-17-14-
    3-1-2-12(8-14)9-16/h1-8H,
    9-10,16H2;
    CHSPACIWWGSTQT-UHFFFAOYSA-N    		 Clc1ccc(COc2cc(CN)ccc2)cc1; NCc1cccc(OCc
    2ccc(Cl)cc2)c1; c1cc(cc(c1)OCc2ccc(cc2)C
    l)CN    		 1-{3-[(4-chlorophenyl)methoxy]phenyl}methanamine
    33641
    PVG
    ZINC000098209324    		 2 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h13,15,27,35H,7-12,14H
    2,1-6H3,(H,36,43)(H,37,42
    )(H,38,39)(H,40,41)/b26-1
    3+,28-15-/t27-/m0/s1;
    YWHXTEHCIWOHBT-STWNLGFLSA-N    		 CCC1=C(C(=O)N[C@H]1Cc2c(c(c([nH]2)/C=C\3
    /C(=C(C(=N3)/C=C/4\C(=C(C(=O)N4)CC)C)C)C
    CC(=O)O)CCC(=O)O)C)C; CCC1=C(C)C(=O)N[CH
    ]1Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C
    (=C3CCC(O)=O)C)c(CCC(O)=O)c2C; CCC1=C(C(
    =O)NC1Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4
    C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)
    C; CCC1=C(C)C(=O)N[C@H]1Cc2[nH]c(\C=C3/N
    =C(\C=C/4NC(=O)C(=C/4C)CC)C(=C3CCC(O)=O)
    C)c(CCC(O)=O)c2C    		 Phycoviolobilin, green light-absorbing form
    33642
    PVH    		 18 C7 H12 N3 O2 InChI=1S/C7H11N3O2/c1-12-
    7(11)6(8)2-5-3-9-4-10-5/h
    3-4,6H,2,8H2,1H3,(H,9,10)
    /p+1/t6-/m0/s1;
    BXRMEWOQUXOLDH-LURJTMIESA-O    		 COC(=O)C(Cc1c[nH]c[nH+]1)N; COC(=O)[C@H]
    (Cc1c[nH]c[nH+]1)N; COC(=O)[CH](N)Cc1c[n
    H]c[nH+]1; COC(=O)[C@@H](N)Cc1c[nH]c[nH+
    ]1; O=C(OC)C(N)Cc1cnc[nH+]1    		 HISTIDINE-METHYL-ESTER
    33643
    PVI
    CHEMBL1794750    		 4 C7 H11 N O4 InChI=1S/C7H11NO4/c8-4-1-
    3(7(11)12)2-5(9)6(4)10/h1
    ,4-6,9-10H,2,8H2,(H,11,12
    )/t4-,5+,6+/m0/s1;
    WPZSUTUAATWRPU-KVQBGUIXSA-N    		 N[CH]1C=C(C[CH](O)[CH]1O)C(O)=O; C1[C@H]
    ([C@@H](C(C=C1C(=O)O)N)O)O; N[C@H]1C=C(C
    [C@@H](O)[C@@H]1O)C(O)=O; C1C(C(C(C=C1C(
    =O)O)N)O)O    		 (4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid;
    (4~{R},5~{R})-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid
    33644
    PVJ    		 1 C28 H30 F N3 O6 S InChI=1S/C28H30FN3O6S/c1-
    28(15-25(33)32-27-30-9-11
    -39-27)21-14-24(38-18-5-6
    -20(26(34)35)22(29)13-18)
    23(12-17(21)7-8-31-28)37-
    16-19-4-2-3-10-36-19/h5-6
    ,9,11-14,19,31H,2-4,7-8,1
    0,15-16H2,1H3,(H,34,35)(H
    ,30,32,33)/t19-,28+/m0/s1;
    VYXFBZAJVWTJQP-HMILPKGGSA-N    		 C[C]1(CC(=O)Nc2sccn2)NCCc3cc(OC[CH]4CCCC
    O4)c(Oc5ccc(C(O)=O)c(F)c5)cc13; C[C@]1(c
    2cc(c(cc2CCN1)OC[C@@H]3CCCCO3)Oc4ccc(c(c
    4)F)C(=O)O)CC(=O)Nc5nccs5; N1CCc4c(C1(C)
    CC(Nc2nccs2)=O)cc(c(OCC3CCCCO3)c4)Oc5cc(
    c(cc5)C(O)=O)F; C[C@]1(CC(=O)Nc2sccn2)NC
    Cc3cc(OC[C@@H]4CCCCO4)c(Oc5ccc(C(O)=O)c(
    F)c5)cc13; CC1(c2cc(c(cc2CCN1)OCC3CCCCO3
    )Oc4ccc(c(c4)F)C(=O)O)CC(=O)Nc5nccs5    		 2-fluoro-4-{[(1R)-1-methyl-6-{[(2S)-oxan-2-yl]methoxy}-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
    33645
    PVK
    CHEMBL4077177    		 1 C9 H11 N3 O5 InChI=1S/C9H11N3O5/c10-5(
    8(14)15)1-12-6-3-17-2-4(6
    )7(13)11-9(12)16/h5H,1-3,
    10H2,(H,14,15)(H,11,13,16
    )/t5-/m0/s1;
    IFUIGRBRINDTIJ-YFKPBYRVSA-N    		 C1C2=C(CO1)N(C(=O)NC2=O)CC(C(=O)O)N; N[C
    @@H](CN1C(=O)NC(=O)C2=C1COC2)C(O)=O; C1C
    2=C(CO1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N; N
    [CH](CN1C(=O)NC(=O)C2=C1COC2)C(O)=O    		 (S)-1-(2'-Amino-2'-carboxyethyl)-5,7-dihydrofuro[3,4-d]-pyrimidine-2,4(1H,3H)-dione;
    (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)furo[3,4-d]pyrimidin-1-yl]propanoic acid
    33646
    PVL    		 0 C3 H4 O2 InChI=1/C3H4O2/c1-3(5)2-4
    /h2H,1H3;
    AIJULSRZWUXGPQ-UHFFFAOYAZ    		 CC(=O)C=O; O=CC(=O)C PYRUVOYL GROUP
    33647
    PVM    		 1 C38 H35 F N8 O7 S InChI=1S/C38H35FN8O7S/c1-
    22-16-30(44-47(35(22)49)2
    4-4-6-25(52-3)7-5-24)31-2
    1-46(45-43-31)13-14-53-32
    -17-23-10-11-41-38(2,20-3
    4(48)42-37-40-12-15-55-37
    )28(23)19-33(32)54-26-8-9
    -27(36(50)51)29(39)18-26/
    h4-9,12,15-19,21,41H,10-1
    1,13-14,20H2,1-3H3,(H,50,
    51)(H,40,42,48)/t38-/m1/s
    1;
    CKGQJOFAVYEVFG-KXQOOQHDSA-N    		 CC1=CC(=NN(C1=O)c2ccc(cc2)OC)c3cn(nn3)CC
    Oc4cc5c(cc4Oc6ccc(c(c6)F)C(=O)O)[C@@](NC
    C5)(C)CC(=O)Nc7nccs7; COc1ccc(cc1)N2N=C(
    C=C(C)C2=O)c3cn(CCOc4cc5CCN[C](C)(CC(=O)
    Nc6sccn6)c5cc4Oc7ccc(C(O)=O)c(F)c7)nn3;
    CC1=CC(=NN(C1=O)c2ccc(cc2)OC)c3cn(nn3)CC
    Oc4cc5c(cc4Oc6ccc(c(c6)F)C(=O)O)C(NCC5)(
    C)CC(=O)Nc7nccs7; COc1ccc(cc1)N2N=C(C=C(
    C)C2=O)c3cn(CCOc4cc5CCN[C@](C)(CC(=O)Nc6
    sccn6)c5cc4Oc7ccc(C(O)=O)c(F)c7)nn3; N7C
    (C)(CC(Nc1nccs1)=O)c6cc(Oc2cc(c(cc2)C(=O
    )O)F)c(OCCn5cc(C3=NN(C(C(=C3)C)=O)c4ccc(
    cc4)OC)nn5)cc6CC7    		 2-fluoro-4-{[(1R)-6-(2-{4-[1-(4-methoxyphenyl)-5-methyl-6-oxo-1,6-dihydropyridazin-3-yl]-1H-1,2,3-triazol-1-yl}ethoxy)-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid
    33648
    PVN    		 41 C33 H40 N4 O6 InChI=1S/C33H40N4O7/c1-7-
    20-15(2)25(36-33(20)44)12
    -23-16(3)21(8-10-29(39)40
    )26(34-23)14-27-22(9-11-3
    0(41)42)17(4)24(35-27)13-
    28-31(19(6)38)18(5)32(43)
    37-28/h12,14,19,28,35,38H
    ,7-11,13H2,1-6H3,(H,36,44
    )(H,37,43)(H,39,40)(H,41,
    42)/b25-12+,26-14-/t19?,2
    8-/m1/s1;
    SYEAKBPGLNVPDH-HVONXEAXSA-N    		 CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C=C
    4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O
    )=O)c2C; CCC1=C(C(=O)NC1Cc2c(c(c([nH]2)C
    =C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)CC)C)C)CC
    C(=O)O)CCC(=O)O)C)C; CCC1=C(C(=O)N[C@@H]
    1Cc2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)/C=C/4
    \C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C
    )C; CCC1=C(C)C(=O)N[C@@H]1Cc2[nH]c(\C=C\
    3N=C(\C=C/4NC(=O)C(=C/4C)CC)C(=C\3CCC(O)
    =O)C)c(CCC(O)=O)c2C    		 PHYCOVIOLOBILIN;
    Phycoviolobilin, bound form
    33649
    PVO    		 3 C3 H6 O4 InChI=1S/C3H6O4/c1-3(6,7)
    2(4)5/h6-7H,1H3,(H,4,5);
    HPQUMJNDQVOTAZ-UHFFFAOYSA-N    		 CC(O)(O)C(O)=O; CC(C(=O)O)(O)O 2,2-bis(oxidanyl)propanoic acid
    33650
    PVP
    CHEMBL460432
    ZINC000019924596    		 1 C16 H20 Cl N5 O InChI=1S/C16H20ClN5O/c1-1
    2-14(17)16(22-8-6-21(7-9-
    22)10-11-23)20-15(19-12)1
    3-4-2-3-5-18-13/h2-5,23H,
    6-11H2,1H3;
    NLGYGVCRRXIJRR-UHFFFAOYSA-N    		 Cc1nc(nc(N2CCN(CCO)CC2)c1Cl)c3ccccn3; Cc
    1c(c(nc(n1)c2ccccn2)N3CCN(CC3)CCO)Cl; Cl
    c2c(nc(nc2N1CCN(CCO)CC1)c3ncccc3)C    		 2-{4-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]piperazin-1-yl}ethanol
    33651
    PVQ
    CHEMBL4066795    		 1 C9 H12 N4 O4 InChI=1S/C9H12N4O4/c10-5(
    8(15)16)3-13-6-2-11-1-4(6
    )7(14)12-9(13)17/h5,11H,1
    -3,10H2,(H,15,16)(H,12,14
    ,17)/t5-/m0/s1;
    PGFCMMRTCMWFGC-YFKPBYRVSA-N    		 N[C@@H](CN1C(=O)NC(=O)C2=C1CNC2)C(O)=O;
    C1C2=C(CN1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N
    ; C1C2=C(CN1)N(C(=O)NC2=O)CC(C(=O)O)N; N
    [CH](CN1C(=O)NC(=O)C2=C1CNC2)C(O)=O    		 (S)-1-[2'-Amino-2'-carboxyethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione;
    (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-6,7-dihydro-5~{H}-pyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid
    33652
    PVR    		 1 C16 H22 N4 O2 InChI=1S/C16H22N4O2/c1-12
    (21)20-8-6-19(7-9-20)11-1
    6(22)18-15-10-17-5-4-14(1
    5)13-2-3-13/h4-5,10,13H,2
    -3,6-9,11H2,1H3,(H,18,22);
    QSGGZCHNCXCCMN-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)CC(=O)Nc2cnccc2C3CC3; O=
    C(CN1CCN(CC1)C(C)=O)Nc1cnccc1C1CC1    		 2-(4-acetylpiperazin-1-yl)-N-(4-cyclopropylpyridin-3-yl)acetamide
    33653
    PVS
    CHEMBL165058
    ZINC000000391881    		 1 C8 H8 O2 S InChI=1S/C8H8O2S/c1-2-11(
    9,10)8-6-4-3-5-7-8/h2-7H,
    1H2;
    UJTPZISIAWDGFF-UHFFFAOYSA-N    		 C=CS(=O)(=O)c1ccccc1; C=C[S](=O)(=O)c1cc
    ccc1; sulfone    		 (ethenylsulfonyl)benzene;
    Phenyl Vinyl Sulphone
    33654
    PVT    		 4 C19 H15 F3 N6 O InChI=1S/C19H15F3N6O/c20-
    19(21,22)14-10-25-18(28-1
    7(14)24-9-11-2-1-5-23-8-1
    1)26-13-3-4-15-12(6-13)7-
    16(29)27-15/h1-6,8,10H,7,
    9H2,(H,27,29)(H2,24,25,26
    ,28);
    HOEAQQRLTIBABU-UHFFFAOYSA-N    		 FC(F)(F)c1cnc(Nc2ccc3NC(=O)Cc3c2)nc1NCc4
    cccnc4; c1cc(cnc1)CNc2c(cnc(n2)Nc3ccc4c(
    c3)CC(=O)N4)C(F)(F)F    		 5-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
    33655
    PVU
    ZINC000040732574    		 1 C20 H19 Cl N2 O InChI=1S/C20H19ClN2O/c21-
    19-8-3-5-16(11-19)15-24-2
    0-9-2-1-7-18(20)14-23-13-
    17-6-4-10-22-12-17/h1-12,
    23H,13-15H2;
    VMYKVGAJFNTRAQ-UHFFFAOYSA-N    		 Clc1cccc(COc2ccccc2CNCc3cccnc3)c1; c1ccc
    (c(c1)CNCc2cccnc2)OCc3cccc(c3)Cl; Clc1cc
    cc(c1)COc1ccccc1CNCc1cccnc1    		 1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine
    33656
    PVV    		 1 C17 H21 N3 O3 S InChI=1S/C17H21N3O3S/c1-1
    7(10-15(21)20-16-18-6-7-2
    4-16)12-9-14(23-3)13(22-2
    )8-11(12)4-5-19-17/h6-9,1
    9H,4-5,10H2,1-3H3,(H,18,2
    0,21)/t17-/m1/s1;
    GGTAOAOMAPVDLB-QGZVFWFLSA-N    		 COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1OC
    ; C[C@]1(c2cc(c(cc2CCN1)OC)OC)CC(=O)Nc3n
    ccs3; c32c(C(CC(Nc1nccs1)=O)(C)NCC2)cc(c
    (c3)OC)OC; CC1(c2cc(c(cc2CCN1)OC)OC)CC(=
    O)Nc3nccs3; COc1cc2CCN[C](C)(CC(=O)Nc3sc
    cn3)c2cc1OC    		 2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
    33657
    PVW
    ZINC000089469611    		 2 C8 H10 N4 O2 S InChI=1S/C8H10N4O2S/c1-14
    -3-2-12-6-5(9-4-10-6)7(13
    )11-8(12)15/h4H,2-3H2,1H3
    ,(H,9,10)(H,11,13,15);
    VXTADZREIUKIHH-UHFFFAOYSA-N    		 O=C2c1c(ncn1)N(C(=S)N2)CCOC; COCCN1C(=S)
    NC(=O)c2[nH]cnc12; COCCN1c2c([nH]cn2)C(=
    O)NC1=S    		 3-(2-METHOXYETHYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE
    33658
    PVX
    ZINC000098209326    		 0 C27 H26 N5 O15 P InChI=1S/C27H26N5O15P/c1-
    42-11-5-12-17(21-16(11)8-
    2-3-9(34)15(8)25(38)46-21
    )18-20(36)24(47-26(18)45-
    12)32(7-33)19-22(30-27(28
    )31-23(19)37)29-14-4-10(3
    5)13(44-14)6-43-48(39,40)
    41/h2-3,5,7,10,13-14,18,2
    0,24,26,35-36H,4,6H2,1H3,
    (H2,39,40,41)(H4,28,29,30
    ,31,37)/t10-,13+,14+,18+,
    20+,24+,26-/m0/s1;
    OKIQEPDWYKTICF-MHRKVAGWSA-N    		 COc1cc2c(c3c1C4=C(C(=O)C=C4)C(=O)O3)C5C(
    C(OC5O2)N(C=O)C6=C(N=C(NC6=O)N)NC7CC(C(O
    7)COP(=O)(O)O)O)O; COc1cc2O[C@H]3O[C@H](
    [C@H](O)[C@H]3c2c4OC(=O)C5=C(C=CC5=O)c14
    )N(C=O)C6=C(N[C@H]7C[C@H](O)[C@@H](CO[P]
    (O)(O)=O)O7)N=C(N)NC6=O; COc1cc2O[CH]3O[
    CH]([CH](O)[CH]3c2c4OC(=O)C5=C(C=CC5=O)c
    14)N(C=O)C6=C(N[CH]7C[CH](O)[CH](CO[P](O
    )(O)=O)O7)N=C(N)NC6=O; O=P(O)(O)OCC7OC(N
    C=1N=C(N)NC(=O)C=1N(C=O)C5OC6Oc4cc(OC)c3
    c(OC(=O)C=2C(=O)C=CC=23)c4C6C5O)CC7O; CO
    c1cc2c(c3c1C4=C(C(=O)C=C4)C(=O)O3)[C@@H]
    5[C@H]([C@@H](O[C@@H]5O2)N(C=O)C6=C(N=C(
    NC6=O)N)N[C@H]7C[C@@H]([C@H](O7)COP(=O)(
    O)O)O)O
    33659
    PVY    		 1 C35 H44 N3 O6 InChI=1S/C35H43N3O6/c1-6-
    7-8-9-17-42-19-20-43-18-1
    6-36-34(39)24-10-13-27(35
    (40)41)30(21-24)33-28-14-
    11-25(37(2)3)22-31(28)44-
    32-23-26(38(4)5)12-15-29(
    32)33/h10-15,21-23H,6-9,1
    6-20H2,1-5H3,(H-,36,39,40
    ,41)/p+1;
    HKVFTIWQXRNXNR-UHFFFAOYSA-O    		 CCCCCCOCCOCCNC(c1cc(c(cc1)C(O)=O)C3=C2C(
    =CC(/C=C2)=[N+](\C)C)Oc4cc(ccc34)N(C)C)=
    O; CCCCCCOCCOCCNC(=O)c1ccc(c(c1)C2=C3C=C
    C(=[N+](C)C)C=C3Oc4c2ccc(c4)N(C)C)C(=O)O
    ; CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2
    =C3C=CC(C=C3Oc4cc(ccc24)N(C)C)=[N+](C)C    		 9-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium
    33660
    PVZ
    ZINC000095591505    		 4 C14 H29 N2 O7 P2 InChI=1S/C14H28N2O7P2/c1-
    2-3-4-5-6-7-8-9-15-10-11-
    16(13-15)12-14(17,24(18,1
    9)20)25(21,22)23/h10-11,1
    3,17H,2-9,12H2,1H3,(H3-,1
    8,19,20,21,22,23)/p+1;
    ANVJZSKZYXLDSP-UHFFFAOYSA-O    		 O=P(O)(O)C(O)(P(=O)(O)O)C[n+]1ccn(c1)CCC
    CCCCCC; CCCCCCCCCn1cc[n+](CC(O)([P](O)(O
    )=O)[P](O)(O)=O)c1; CCCCCCCCCn1cc[n+](c1
    )CC(O)(P(=O)(O)O)P(=O)(O)O    		 [1-hydroxy-2-(1-nonyl-1H-3lambda~5~-imidazol-3-yl)ethane-1,1-diyl]bis(phosphonic acid)
    33661
    PW0    		 3 C13 H17 N2 O9 P InChI=1S/C13H17N2O9P/c1-7
    -12(18)9(8(4-14-7)6-24-25
    (21,22)23)5-15-10(13(19)2
    0)2-3-11(16)17/h4,18H,2-3
    ,5-6H2,1H3,(H,16,17)(H,19
    ,20)(H2,21,22,23);
    AQYBBWUPMNWMHD-UHFFFAOYSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN=C(CCC(O)=O)C(O
    )=O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(C
    CC(=O)O)C(=O)O)O    		 (~{Z})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pent-2-enedioic acid
    33662
    PW1    		 2 C13 H12 F2 N O InChI=1S/C13H11F2NO/c14-1
    1-7-6-9(8-16)12(15)13(11)
    17-10-4-2-1-3-5-10/h1-7H,
    8,16H2/p+1;
    OPHNCLQYKIKHON-UHFFFAOYSA-O    		 c1ccc(cc1)Oc2c(ccc(c2F)C[NH3+])F; Fc2c(c
    cc(F)c2Oc1ccccc1)C[NH3+]; [NH3+]Cc1ccc(F
    )c(Oc2ccccc2)c1F    		 [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium
    33663
    PW2    		 9 C19 H16 N2 O5 InChI=1S/C19H16N2O5/c1-26
    -15-5-4-11-6-12(2-3-13(11
    )7-15)14-8-16(22)18(20-9-
    14)19(25)21-10-17(23)24/h
    2-9,22H,10H2,1H3,(H,21,25
    )(H,23,24);
    PJNFXXUNCQIGBZ-UHFFFAOYSA-N    		 COc1ccc2cc(ccc2c1)c3cnc(c(O)c3)C(=O)NCC(
    O)=O; COc1ccc2cc(ccc2c1)c3cc(c(nc3)C(=O)
    NCC(=O)O)O    		 2-[[5-(6-methoxynaphthalen-2-yl)-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
    33664
    PW3
    ZINC000039278244    		 0 C6 H10 N2 O2 InChI=1S/C6H10N2O2/c1-5(9
    )8-3-2-7-6(10)4-8/h2-4H2,
    1H3,(H,7,10);
    ISNPMTVERREURB-UHFFFAOYSA-N    		 CC(=O)N1CCNC(=O)C1 4-acetyl-piperazin-2-one
    33665
    PW5    		 1 C11 H13 Br N2 O3 InChI=1S/C11H13BrN2O3/c1-
    6-5-8(13-7(2)11(6)12)14-9
    (15)3-4-10(16)17/h5H,3-4H
    2,1-2H3,(H,16,17)(H,13,14
    ,15);
    AYWBCWUDJKSIMU-UHFFFAOYSA-N    		 Cc1cc(nc(c1Br)C)NC(=O)CCC(=O)O; Cc1cc(NC
    (=O)CCC(O)=O)nc(C)c1Br    		 4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid
    33666
    PW6    		 1 C27 H30 O3 InChI=1S/C27H30O3/c1-25(2
    6(2)28)23-21-19-17-15-13-
    11-9-7-5-3-4-6-8-10-12-14
    -16-18-20-22-24-27(29)30/
    h3-19,21-24H,20H2,1-2H3,(
    H,29,30)/b5-3+,6-4+,9-7-,
    10-8+,13-11+,14-12-,17-15
    -,18-16+,21-19+,24-22+,25
    -23+;
    ZUWHINCAQDXMJU-JXLQPSFDSA-N    		 CC(=O)C(/C)=C/C=C/C=C\C=C\C=C/C=C/C=C/C=
    C/C=C\C=C\C/C=C/C(O)=O; CC(=CC=CC=CC=CC=
    CC=CC=CC=CC=CC=CCC=CC(=O)O)C(=O)C; CC(=O
    )C(C)=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCC=CC(
    O)=O; C/C(=C\C=C\C=C/C=C/C=C\C=C\C=C\C=C
    \C=C/C=C/CC=CC(=O)O)/C(=O)C    		 (2E,5E,7Z,9E,11E,13E,15Z,17E,19Z,21E,23E)-24-methyl-25-oxohexacosa-2,5,7,9,11,13,15,17,19,21,23-undecaenoic acid;
    Dehydro laetiporic acid
    33667
    PW7
    ZINC000001023366    		 4 C5 H4 F3 N3 InChI=1S/C5H4F3N3/c6-5(7,
    8)3-1-2-10-4(9)11-3/h1-2H
    ,(H2,9,10,11);
    NKOTXYPTXKUCDL-UHFFFAOYSA-N    		 Nc1nc(ccn1)C(F)(F)F; c1cnc(nc1C(F)(F)F)N
    ; Nc1nccc(n1)C(F)(F)F    		 4-(trifluoromethyl)pyrimidin-2-amine
    33668
    PW8    		 1 C13 H11 Br N2 O3 InChI=1S/C13H11BrN2O3/c14
    -10-3-1-2-8-7-15-11(6-9(8
    )10)16-12(17)4-5-13(18)19
    /h1-3,6-7H,4-5H2,(H,18,19
    )(H,15,16,17);
    AJBZFYAXPKNJJI-UHFFFAOYSA-N    		 c1cc2cnc(cc2c(c1)Br)NC(=O)CCC(=O)O; OC(=
    O)CCC(=O)Nc1cc2c(Br)cccc2cn1    		 4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid
    33669
    PW9    		 3 O34 P W9 InChI=1S/O4P.30O.9W/c1-5(
    2,3)4;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;/q+4;;
    ;;;;;;;;;;;;;;15*-1;;;;;;
    ;;;;
    FITSDOGSJOFYAU-UHFFFAOYSA-N    		 [O-][W]123([O-])O[W]45([O-])([O-])O[W]67
    ([O-])([O-])O[W]89([O-])([O-])O[W]%10%11
    ([O-])([O-])O[W]%12([O-])([O-])(O1)O[W]%
    13%14([O-])(O2)O[W]%15([O-])(O4)(O6)O[W]
    ([O-])(O%10)(O8)(O%13)[O++]%14%15[P-]([O
    +]35)([O+]%11%12)[O+]79; [O-][W]123(O[W]
    45([O+]1[P-]67[O+]8[W]9(O2)(O[W]81(O[W]2
    8([O+]6[W](O2)(O4)(O[W]24(O5)([O+2]75[W]
    (O3)(O9)(O2)(O[W]5(O1)(O8)(O4)[O-])[O-])
    [O-])([O-])[O-])([O-])[O-])([O-])[O-])([
    O-])[O-])([O-])[O-])[O-]    		 Trilacunary Keggin
    33670
    PWA
    CHEMBL1949849
    ZINC000002548718    		 5 C8 H5 F N2 O InChI=1S/C8H5FN2O/c9-5-1-
    2-6-7(3-5)10-4-11-8(6)12/
    h1-4H,(H,10,11,12);
    KCORZHJVTZIZFD-UHFFFAOYSA-N    		 c1cc2c(cc1F)N=CNC2=O; Fc1ccc2C(=O)NC=Nc2
    c1; N1C(c2c(N=C1)cc(cc2)F)=O    		 7-fluoroquinazolin-4(3H)-one
    33671
    PWB    		 3 C20 H24 F2 N10 O9 P2 S InChI=1S/C20H22F2N10O9P2S
    /c21-9-13-8(39-19(9)31-5-
    29-11-15(23)25-3-27-17(11
    )31)2-37-43(35,44)41-14-7
    (1-36-42(33,34)40-13)38-2
    0(10(14)22)32-6-30-12-16(
    24)26-4-28-18(12)32/h3-10
    ,13-14,19-20H,1-2H2,(H,33
    ,34)(H,35,44)(H2,23,25,27
    )(H2,24,26,28)/p+2/t7-,8-
    ,9-,10-,13-,14-,19-,20-,4
    3-/m1/s1;
    ACFLUKTZBKNITE-VIORMFSVSA-P    		 [NH3+]c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)
    (=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)
    O[CH]4[CH]3F)n6cnc7c([NH3+])ncnc67; [NH3
    +]c1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S
    )(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P
    ](O)(=O)O[C@H]4[C@H]3F)n6cnc7c([NH3+])nc
    nc67; c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=
    O)(OC5C(COP(=O)(O4)S)OC(C5F)n6cnc7c6ncnc
    7[NH3+])O)F)[NH3+]; c1nc(c2c(n1)n(cn2)[C
    @H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H
    ]5[C@@H](COP(=O)(O4)S)O[C@H]([C@@H]5F)n6
    cnc7c6ncnc7[NH3+])O)F)[NH3+]    		 3',3'-c-[2'FdAMP-2'FdAM(PS)];
    9-[(1~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
    33672
    PWC    		 1 C37 H44 Cl N5 O9 InChI=1S/C37H44ClN5O9/c1-
    21-8-7-9-29(49-6)37(47)20
    -28(50-35(46)41-37)22(2)3
    3-36(3,52-33)30(51-34(45)
    25-12-10-23(11-13-25)14-1
    5-40-42-39)19-31(44)43(4)
    26-17-24(16-21)18-27(48-5
    )32(26)38/h7-13,17-18,22,
    28-30,33,47H,14-16,19-20H
    2,1-6H3,(H,41,46)/b9-7+,2
    1-8+/t22-,28+,29-,30+,33+
    ,36+,37+/m1/s1;
    DJSVVZJDEHZVOP-YZSAATMKSA-N    		 C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc
    3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H](C4([C@H]
    1O4)C)OC(=O)c5ccc(cc5)CCN=[N+]=[N-])C)\C
    )OC)(NC(=O)O2)O; CO[C@@H]1\C=C\C=C(C)\Cc
    2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)c
    3ccc(CCN=[N+]=[N-])cc3)[C@]4(C)O[C@H]4[C
    @H](C)[C@@H]5C[C@@]1(O)NC(=O)O5; CO[CH]1
    C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C
    H](OC(=O)c3ccc(CCN=[N+]=[N-])cc3)[C]4(C)
    O[CH]4[CH](C)[CH]5C[C]1(O)NC(=O)O5; CC1C
    2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)C
    C(C4(C1O4)C)OC(=O)c5ccc(cc5)CCN=[N+]=[N-
    ])C)C)OC)(NC(=O)O2)O    		 [(1~{S},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] 4-[2-(2-azanylhydrazinyl)ethyl]benzoate
    33673
    PWD
    CHEMBL4532450
    ZINC000014400996    		 5 C7 H5 F N2 InChI=1S/C7H5FN2/c8-6-3-5
    -1-2-9-7(5)10-4-6/h1-4H,(
    H,9,10);
    BALBNSFYMXBWNM-UHFFFAOYSA-N    		 c1c[nH]c2c1cc(cn2)F; n1c2c(cc1)cc(cn2)F;
    Fc1cnc2[nH]ccc2c1    		 5-fluoro-1H-pyrrolo[2,3-b]pyridine
    33674
    PWE    		 4 C29 H56 O16 P2 InChI=1S/C29H56O16P2/c1-3
    -5-6-7-8-9-10-11-12-13-14
    -15-16-18-23(31)43-21(19-
    41-22(30)17-4-2)20-42-47(
    39,40)45-29-26(34)24(32)2
    5(33)28(27(29)35)44-46(36
    ,37)38/h21,24-29,32-35H,3
    -20H2,1-2H3,(H,39,40)(H2,
    36,37,38)/t21-,24+,25+,26
    +,27-,28+,29+/m1/s1;
    NJKPWDMBQIOYJP-IKLUZTLWSA-N    		 C1(C(C(OP(O)(O)=O)C(O)C(C1O)O)O)OP(O)(=O
    )OCC(COC(CCC)=O)OC(CCCCCCCCCCCCCCC)=O; C
    CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC)COP
    (=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](
    [C@H]1O)OP(=O)(O)O)O)O)O; CCCCCCCCCCCCCC
    CC(=O)O[C@H](COC(=O)CCC)CO[P](O)(=O)O[C@
    H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[P](
    O)(O)=O)[C@H]1O; CCCCCCCCCCCCCCCC(=O)O[C
    H](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[
    CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O; C
    CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)
    (O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O    		 (2R)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2S,3S,4S,5S,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl hexadecanoate
    33675
    PWF
    CHEMBL442022
    ZINC000001642021    		 2 C18 H18 O4 InChI=1S/C18H18O4/c1-21-1
    7-13-15(7-9-16(17)19)8-10
    -18(20)22-12-11-14-5-3-2-
    4-6-14/h2-10,13,19H,11-12
    H2,1H3/b10-8+;
    CZQNYPBIOHVQQN-CSKARUKUSA-N    		 COc1cc(ccc1O)\C=C\C(=O)OCCc2ccccc2; COc1
    cc(ccc1O)C=CC(=O)OCCc2ccccc2; COc1cc(ccc
    1O)/C=C/C(=O)OCCc2ccccc2; O=C(OCCc1ccccc
    1)\C=C\c2cc(OC)c(O)cc2    		 2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
    33676
    PWG
    ZINC000001406513    		 6 C8 H4 F5 N3 InChI=1S/C8H4F5N3/c9-5(10
    )7-15-14-6-4(8(11,12)13)2
    -1-3-16(6)7/h1-3,5H;
    IXNLNZKUZJOGKO-UHFFFAOYSA-N    		 n2c1c(C(F)(F)F)cccn1c(n2)C(F)F; FC(F)c1n
    nc2n1cccc2C(F)(F)F; c1cc(c2nnc(n2c1)C(F)
    F)C(F)(F)F    		 3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine
    33677
    PWH
    CHEMBL471184
    ZINC000001531861    		 2 C14 H16 O4 InChI=1S/C14H16O4/c1-10(2
    )7-8-18-14(17)6-4-11-3-5-
    12(15)13(16)9-11/h3-7,9,1
    5-16H,8H2,1-2H3/b6-4+;
    TTYOHMFLCXENHR-GQCTYLIASA-N    		 O=C(OC\C=C(/C)C)\C=C\c1cc(O)c(O)cc1; CC(
    C)=CCOC(=O)C=Cc1ccc(O)c(O)c1; CC(=CCOC(=
    O)C=Cc1ccc(c(c1)O)O)C; CC(=CCOC(=O)/C=C/
    c1ccc(c(c1)O)O)C; CC(C)=CCOC(=O)/C=C/c1c
    cc(O)c(O)c1    		 3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
    33678
    PWI    		 1 C18 H17 Cl2 N O InChI=1S/C18H17Cl2NO/c1-2
    1-10-2-3-11-22-13-15-12-1
    7(20)8-9-18(15)14-4-6-16(
    19)7-5-14/h4-9,12,21H,10-
    11,13H2,1H3;
    FJNMVNJFSRLFRZ-UHFFFAOYSA-N    		 CNCC#CCOCc1cc(Cl)ccc1c2ccc(Cl)cc2; CNCC#
    CCOCc1cc(ccc1c2ccc(cc2)Cl)Cl    		 4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-N-methyl-but-2-yn-1-amine
    33679
    PWJ
    ZINC000043827502    		 4 C9 H3 Cl F3 N3 InChI=1S/C9H3ClF3N3/c10-7
    -5(3-14)6(9(11,12)13)4-16
    -2-1-15-8(7)16/h1-2,4H;
    LZNKCWCPVGMYFS-UHFFFAOYSA-N    		 FC(F)(F)c1cn2ccnc2c(Cl)c1C#N; n21c(ncc1)
    c(c(c(c2)C(F)(F)F)C#N)Cl; c1cn2cc(c(c(c2
    n1)Cl)C#N)C(F)(F)F    		 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile
    33680
    PWK
    CHEMBL375927
    ZINC000001863457    		 2 C20 H26 O4 InChI=1S/C20H26O4/c1-13(9
    -15-5-7-17(21)19(11-15)23
    -3)14(2)10-16-6-8-18(22)2
    0(12-16)24-4/h5-8,11-14,2
    1-22H,9-10H2,1-4H3/t13-,1
    4-/m1/s1;
    ADFOLUXMYYCTRR-ZIAGYGMSSA-N    		 COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c
    2)ccc1O; Oc1ccc(cc1OC)CC(C)C(C)Cc2ccc(O)
    c(OC)c2; CC(Cc1ccc(c(c1)OC)O)C(C)Cc2ccc(
    c(c2)OC)O; C[C@H](Cc1ccc(c(c1)OC)O)[C@H]
    (C)Cc2ccc(c(c2)OC)O; COc1cc(C[CH](C)[CH]
    (C)Cc2ccc(O)c(OC)c2)ccc1O    		 4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol);
    Dihydroguaiaretic acid
    33681
    PWL
    CHEMBL4932251
    ZINC000253400185    		 1 C7 H6 Br N3 InChI=1S/C7H6BrN3/c8-4-3-
    6-5(1-2-10-6)11-7(4)9/h1-
    3,10H,(H2,9,11);
    KWMNCAVOUYPKNE-UHFFFAOYSA-N    		 c1c[nH]c2c1nc(c(c2)Br)N; Brc1cc2[NH]ccc2
    nc1N; Nc1nc2cc[nH]c2cc1Br    		 6-bromo-1H-pyrrolo[3,2-b]pyridin-5-amine
    33682
    PWM
    CHEMBL1949840
    ZINC000016159494    		 6 C8 H5 F N2 O InChI=1S/C8H5FN2O/c9-5-2-
    1-3-6-7(5)8(12)11-4-10-6/
    h1-4H,(H,10,11,12);
    UXEZULVIMJVIFB-UHFFFAOYSA-N    		 c1cc2c(c(c1)F)C(=O)NC=N2; N1C(=O)c2c(N=C
    1)cccc2F; Fc1cccc2N=CNC(=O)c12    		 5-fluoroquinazolin-4(3H)-one
    33683
    PWN    		 2 C12 H12 N2 O4 InChI=1S/C12H12N2O4/c15-7
    -3-6-11(16)14-13-8-9-4-1-
    2-5-10(9)12(17)18/h1-2,4-
    5,7-8H,3,6H2,(H,14,16)(H,
    17,18)/b13-8+;
    OXKLPPJJEXEJQI-MDWZMJQESA-N    		 c1ccc(c(c1)/C=N/NC(=O)CCC=O)C(=O)O; OC(=
    O)c1ccccc1/C=N/NC(=O)CCC=O; c1ccc(c(c1)C
    =NNC(=O)CCC=O)C(=O)O; OC(=O)c1ccccc1C=NN
    C(=O)CCC=O    		 2-[(~{E})-(4-oxidanylidenebutanoylhydrazinylidene)methyl]benzoic acid
    33684
    PWP
    CHEMBL1949843
    ZINC000016082604    		 6 C8 H5 F N2 O InChI=1S/C8H5FN2O/c9-5-1-
    2-7-6(3-5)8(12)11-4-10-7/
    h1-4H,(H,10,11,12);
    WCSMZAHKVXOYLH-UHFFFAOYSA-N    		 c1cc2c(cc1F)C(=O)NC=N2; N2C(c1cc(F)ccc1N
    =C2)=O; Fc1ccc2N=CNC(=O)c2c1    		 6-fluoroquinazolin-4(3H)-one
    33685
    PWQ    		 1 C12 H12 N2 O4 InChI=1S/C12H12N2O4/c15-7
    -1-2-11(16)14-13-8-9-3-5-
    10(6-4-9)12(17)18/h3-8H,1
    -2H2,(H,14,16)(H,17,18)/b
    13-8+;
    YBTAMVPSZKNTLP-MDWZMJQESA-N    		 c1cc(ccc1C=NNC(=O)CCC=O)C(=O)O; OC(=O)c1
    ccc(cc1)/C=N/NC(=O)CCC=O; c1cc(ccc1/C=N/
    NC(=O)CCC=O)C(=O)O; OC(=O)c1ccc(cc1)C=NN
    C(=O)CCC=O    		 4-[[2-(4-oxidanylidenebutanoyl)hydrazinyl]methyl]benzoic acid
    33686
    PWR    		 1 C19 H15 Cl N2 O3 InChI=1S/C19H15ClN2O3/c20
    -13-5-6-18-16(9-13)15(7-8
    -25-18)19(23)21-17-11-22(
    24)10-12-3-1-2-4-14(12)17
    /h1-6,9-11,15H,7-8H2,(H,2
    1,23)/t15-/m1/s1;
    CJFRFTLFKMUSPS-OAHLLOKOSA-N    		 [O-][n+]1cc2ccccc2c(c1)NC(=O)C1CCOc2ccc(
    Cl)cc21; c1ccc2c(c1)c[n+](cc2NC(=O)C3CCO
    c4c3cc(cc4)Cl)[O-]; c1ccc2c(c1)c[n+](cc2
    NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)[O-]; [O-]
    [n+]1cc(NC(=O)[CH]2CCOc3ccc(Cl)cc23)c4cc
    ccc4c1; [O-][n+]1cc(NC(=O)[C@@H]2CCOc3cc
    c(Cl)cc23)c4ccccc4c1    		 (4R)-6-chloro-N-(2-oxo-2lambda~5~-isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33687
    PWS
    ZINC000001400831    		 8 C7 H7 F3 N2 O S InChI=1S/C7H7F3N2OS/c1-12
    -5(13)3-4(7(8,9)10)11-6(1
    2)14-2/h3H,1-2H3;
    PBQNVDKEOYJSNU-UHFFFAOYSA-N    		 CN1C(=O)C=C(N=C1SC)C(F)(F)F; N=1C(C(F)(F
    )F)=CC(=O)N(C)C=1SC; CSC1=NC(=CC(=O)N1C)
    C(F)(F)F    		 3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
    33688
    PWT    		 2 C13 H16 N2 O4 InChI=1S/C13H16N2O4/c16-8
    -4-3-7-12(17)15-14-9-10-5
    -1-2-6-11(10)13(18)19/h1-
    2,5-6,8,14H,3-4,7,9H2,(H,
    15,17)(H,18,19);
    WAEOIFKXEDZIQC-UHFFFAOYSA-N    		 c1ccc(c(c1)CNNC(=O)CCCC=O)C(=O)O; OC(=O)
    c1ccccc1CNNC(=O)CCCC=O    		 2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid
    33689
    PWU
    ZINC000203654395    		 2 C26 H27 N7 O2 InChI=1S/C26H27N7O2/c1-16
    (2)35-26(34)33-22(20-13-2
    9-31(4)15-20)10-19-12-28-
    25(11-23(19)33)30-21-8-6-
    18(7-9-21)24-14-27-17(3)3
    2(24)5/h6-16H,1-5H3,(H,28
    ,30);
    QKSPDHVBPRPUFS-UHFFFAOYSA-N    		 Cc1ncc(n1C)c2ccc(cc2)Nc3cc4c(cc(n4C(=O)O
    C(C)C)c5cnn(c5)C)cn3; CC(C)OC(=O)n1c2cc(
    Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5    		 ISOPROPYL 6-((4-(1,2-DIMETHYL-1H-IMIDAZOL-5-YL)PHENYL)AMINO)-2-(1-METHYL-1H-PYRAZOL-4-YL)-1H-PYRROLO[3,2-C]PYRIDINE-1-CARBOXYLATE
    33690
    PWV
    CHEMBL4297610
    DB16267    		 2 C18 H15 Cl N4 O2 InChI=1S/C18H15ClN4O2/c1-
    10(21-16-6-4-13(9-20)23(2
    )18(16)25)14-8-11-7-12(19
    )3-5-15(11)22-17(14)24/h3
    -8,10,21H,1-2H3,(H,22,24)
    /t10-/m0/s1;
    NEQYWYXGTJDAKR-JTQLQIEISA-N    		 CC(C1=Cc2cc(ccc2NC1=O)Cl)NC3=CC=C(N(C3=O
    )C)C#N; C[CH](NC1=CC=C(C#N)N(C)C1=O)C2=C
    c3cc(Cl)ccc3NC2=O; C[C@@H](C1=Cc2cc(ccc2
    NC1=O)Cl)NC3=CC=C(N(C3=O)C)C#N; O=C1C(=C
    c2c(N1)ccc(c2)Cl)C(NC=3C(N(C(=CC=3)C#N)C
    )=O)C; C[C@H](NC1=CC=C(C#N)N(C)C1=O)C2=C
    c3cc(Cl)ccc3NC2=O    		 5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile
    33691
    PWW    		 1 C13 H14 N2 O4 InChI=1S/C13H14N2O4/c16-8
    -2-1-3-12(17)15-14-9-10-4
    -6-11(7-5-10)13(18)19/h4-
    9H,1-3H2,(H,15,17)(H,18,1
    9)/b14-9+;
    UZWVZLUSNSIXTA-NTEUORMPSA-N    		 c1cc(ccc1C=NNC(=O)CCCC=O)C(=O)O; OC(=O)c
    1ccc(cc1)C=NNC(=O)CCCC=O; c1cc(ccc1/C=N/
    NC(=O)CCCC=O)C(=O)O; OC(=O)c1ccc(cc1)/C=
    N/NC(=O)CCCC=O    		 4-[[(~{E})-5-oxidanylidenepentanoyldiazenyl]methyl]benzoic acid
    33692
    PWX
    CHEMBL5197731
    ZINC000036899015    		 1 C8 H8 Cl N3 InChI=1S/C8H8ClN3/c1-12-7
    -5(9)3-2-4-6(7)11-8(12)10
    /h2-4H,1H3,(H2,10,11);
    SXLPXHZFEJYXBB-UHFFFAOYSA-N    		 Cn1c2c(cccc2Cl)nc1N; Clc1cccc2nc(N)n(C)c
    12; Cn1c(N)nc2cccc(Cl)c12    		 7-chloro-1-methyl-1H-benzimidazol-2-amine
    33693
    PWY
    CHEMBL1105
    ZINC000002014886    		 3 C13 H12 O3 InChI=1S/C13H12O3/c1-16-1
    2-5-4-10-6-9(7-13(14)15)2
    -3-11(10)8-12/h2-6,8H,7H2
    ,1H3,(H,14,15);
    PHJFLPMVEFKEPL-UHFFFAOYSA-N    		 COc1ccc2cc(ccc2c1)CC(=O)O; COc1ccc2cc(CC
    (O)=O)ccc2c1; c1cc(CC(=O)O)cc2c1cc(cc2)O
    C    		 (6-methoxynaphthalen-2-yl)acetic acid
    33694
    PWZ
    ZINC000064857962    		 2 C21 H34 O4 InChI=1S/C21H34O4/c1-2-3-
    6-9-17(22)12-13-18-16-14-
    20(25-15-16)19(18)10-7-4-
    5-8-11-21(23)24/h4,7,12-1
    3,16-20,22H,2-3,5-6,8-11,
    14-15H2,1H3,(H,23,24)/b7-
    4+,13-12+/t16-,17+,18+,19
    -,20-/m1/s1;
    DJKDIKIDYDXHDD-JVCJGEKZSA-N    		 CCCCC[C@H](O)/C=C/[C@H]1[C@H]2CO[C@H](C2
    )[C@@H]1C\C=C\CCCC(O)=O; CCCCC[C@@H](/C=
    C/[C@H]1[C@@H]2C[C@H]([C@@H]1C/C=C/CCCC(
    =O)O)OC2)O; CCCCC[CH](O)C=C[CH]1[CH]2CO[
    CH](C2)[CH]1CC=CCCCC(O)=O; O=C(O)CCC/C=C
    /CC2C1OCC(C1)C2/C=C/C(O)CCCCC; CCCCCC(C=
    CC1C2CC(C1CC=CCCCC(=O)O)OC2)O    		 (5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid
    33695
    PX0    		 1 C39 H53 Cl N2 O11 InChI=1S/C39H53ClN2O11/c1
    -24-15-14-16-30(50-6)39(4
    8)23-29(51-37(47)41-39)25
    (2)36-38(3,53-36)31(52-34
    (46)18-13-11-9-7-8-10-12-
    17-33(44)45)22-32(43)42(4
    )27-20-26(19-24)21-28(49-
    5)35(27)40/h12,14-17,20-2
    1,25,29-31,36,48H,7-11,13
    ,18-19,22-23H2,1-6H3,(H,4
    1,47)(H,44,45)/b16-14+,17
    -12-,24-15+/t25-,29-,30-,
    31+,36+,38+,39+/m1/s1;
    JELCYAFKJPYLGA-UKDIEPIHSA-N    		 C[C@@H]1[C@H]2C[C@]([C@@H](/C=C/C=C(/Cc3
    cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@
    H]1O4)C)OC(=O)CCCCCCC/C=C\C(=O)O)C)\C)OC
    )(NC(=O)O2)O; CC1C2CC(C(C=CC=C(Cc3cc(c(c
    (c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)CCCC
    CCCC=CC(=O)O)C)C)OC)(NC(=O)O2)O; CO[CH]1
    C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C
    H](OC(=O)CCCCCCCC=CC(O)=O)[C]3(C)O[CH]3[
    CH](C)[CH]4C[C]1(O)NC(=O)O4; CO[C@@H]1\C
    =C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[
    C@H](OC(=O)CCCCCCC\C=C/C(O)=O)[C@]3(C)O[
    C@H]3[C@H](C)[C@H]4C[C@@]1(O)NC(=O)O4    		 (~{Z})-11-[[(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-11-oxidanylidene-undec-2-enoic acid
    33696
    PX1    		 0 C16 H13 N3 O6 InChI=1S/C16H13N3O6/c1-4-
    7(17)3-6(15(21)22)10-13(4
    )25-14-5(2)12(20)9(18)8(1
    6(23)24)11(14)19-10/h3,18
    ,23-24H,17H2,1-2H3,(H,21,
    22)/b18-9-;
    LOBCIKZSYRQAOC-NVMNQCDNSA-N    		 Cc1c(N)cc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=N)
    C3=C(O)O)Oc12; Cc1c(cc(c2c1OC3=C(C(=O)C(
    =N)C(=C(O)O)C3=N2)C)C(=O)O)N; [H]/N=C\1/
    C(=C(O)O)C2=Nc3c(cc(c(c3OC2=C(C1=O)C)C)N
    )C(=O)O; O=C2C(=[N@H])/C(/C1=Nc3c(OC1=C2
    C)c(c(cc3C=O)N)C)=C\O    		 (1Z)-7-AMINO-1-(HYDROXYMETHYLENE)-2-IMINO-4,6-DIMETHYL-3-OXO-2,3-DIHYDRO-1H-PHENOXAZINE-9-CARBALDEHYDE
    33697
    PX2    		 0 C27 H52 O8 P InChI=1S/C27H53O8P/c1-3-5
    -7-9-11-13-15-17-19-21-26
    (28)33-23-25(24-34-36(30,
    31)32)35-27(29)22-20-18-1
    6-14-12-10-8-6-4-2/h25H,3
    -24H2,1-2H3,(H2,30,31,32)
    /p-1/t25-/m1/s1;
    OKLASJZQBDJAPH-RUZDIDTESA-M    		 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O
    )CCCCCCCCCCC; CCCCCCCCCCCC(=O)OC[C@H](CO
    [P@@](=O)(O)[O-])OC(=O)CCCCCCCCCCC; CCCC
    CCCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(
    =O)CCCCCCCCCCC; O=P([O-])(O)OCC(OC(=O)CC
    CCCCCCCCC)COC(=O)CCCCCCCCCCC; CCCCCCCCCC
    CC(=O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCC
    CCCCCCC    		 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE
    33698
    PX3
    ZINC000095921328    		 4 C28 H28 N2 O6 InChI=1S/C28H28N2O6/c1-3-
    14-30(17-21-10-13-24-26(3
    6-18-35-24)25(21)28(32)33
    )16-20-6-4-5-7-23(20)27(3
    1)29-15-19-8-11-22(34-2)1
    2-9-19/h3-13H,1,14-18H2,2
    H3,(H,29,31)(H,32,33);
    WRLIFDLBMCTVHJ-UHFFFAOYSA-N    		 COc1ccc(CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4OC
    Oc4c3C(O)=O)cc1; O=C(NCc1ccc(OC)cc1)c2cc
    ccc2CN(C/C=C)Cc3ccc4OCOc4c3C(=O)O; COc1c
    cc(cc1)CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c
    3C(=O)O)OCO4    		 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
    33699
    PX4
    CHEMBL1235508
    ZINC000024782119    		 0 C36 H73 N O8 P InChI=1S/C36H72NO8P/c1-6-
    8-10-12-14-16-18-20-22-24
    -26-28-35(38)42-32-34(33-
    44-46(40,41)43-31-30-37(3
    ,4)5)45-36(39)29-27-25-23
    -21-19-17-15-13-11-9-7-2/
    h34H,6-33H2,1-5H3/p+1/t34
    -/m1/s1;
    CITHEXJVPOWHKC-UUWRZZSWSA-O    		 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O
    CC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC; CCCCC
    CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](
    C)(C)C)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCC
    CC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C
    )C)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCCC(=
    O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC
    CCCCCCCCCC; O=C(OCC(OC(=O)CCCCCCCCCCCCC)
    COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC    		 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
    33700
    PX5
    CHEMBL151831
    ZINC000000009111    		 4 C13 H9 N O2 S InChI=1S/C13H9NO2S/c15-9-
    5-7-13(16,8-6-9)12-14-10-
    3-1-2-4-11(10)17-12/h1-8,
    16H;
    SDYBYKXWYDVVKP-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(s2)C3(C=CC(=O)C=C3)O; O=C3
    C=CC(O)(c1nc2ccccc2s1)C=C3; OC1(C=CC(=O)
    C=C1)c2sc3ccccc3n2    		 4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one;
    4-(benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dienone
    33701
    PX6    		 2 C35 H68 O8 P InChI=1S/C35H69O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-34(36)41-31-33(
    32-42-44(38,39)40)43-35(3
    7)30-28-26-24-22-20-18-16
    -14-12-10-8-6-4-2/h33H,3-
    32H2,1-2H3,(H2,38,39,40)/
    p-1/t33-/m1/s1;
    PORPENFLTBBHSG-MGBGTMOVSA-M    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(
    O)[O-])OC(=O)CCCCCCCCCCCCCCC; O=P([O-])(
    O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC
    CCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](
    CO[P](O)([O-])=O)OC(=O)CCCCCCCCCCCCCCC;
    CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])O
    C(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=
    O)OC[CH](CO[P](O)([O-])=O)OC(=O)CCCCCCCC
    CCCCCCC    		 1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE
    33702
    PX7
    CHEMBL4521083
    ZINC000015443491    		 4 C8 H8 N2 O3 S InChI=1S/C8H8N2O3S/c1-10-
    6-4-2-3-5-7(6)14(12,13)9-
    8(10)11/h2-5H,1H3,(H,9,11
    );
    RQCMUVKZNMGOOY-UHFFFAOYSA-N    		 CN1C(=O)N[S](=O)(=O)c2ccccc12; N2S(c1ccc
    cc1N(C2=O)C)(=O)=O; CN1c2ccccc2S(=O)(=O)
    NC1=O    		 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
    33703
    PX8    		 0 C39 H76 O8 P InChI=1S/C39H77O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-38(40)45-
    35-37(36-46-48(42,43)44)4
    7-39(41)34-32-30-28-26-24
    -22-20-18-16-14-12-10-8-6
    -4-2/h37H,3-36H2,1-2H3,(H
    2,42,43,44)/p-1/t37-/m1/s
    1;
    YFWHNAWEOZTIPI-DIPNUNPCSA-M    		 O=P([O-])(O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)
    COC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCC
    CCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCC
    CCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H
    ](CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCCCCCCC
    CCCC; CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]
    (O)([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC; CCC
    CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)([O-]
    )=O)OC(=O)CCCCCCCCCCCCCCCCC    		 1,2-DISTEAROYL-SN-GLYCERO-3-PHOSPHATE
    33704
    PX9
    CHEMBL1198
    DB09345
    ZINC000019594594    		 6 C17 H27 N O3 InChI=1S/C17H27NO3/c1-2-3
    -12-20-16-5-7-17(8-6-16)2
    1-13-4-9-18-10-14-19-15-1
    1-18/h5-8H,2-4,9-15H2,1H3;
    DQKXQSGTHWVTAD-UHFFFAOYSA-N    		 CCCCOc1ccc(OCCCN2CCOCC2)cc1; CCCCOc1ccc(
    cc1)OCCCN2CCOCC2; O(c2ccc(OCCCN1CCOCC1)c
    c2)CCCC    		 Pramocaine
    33705
    PXA
    ZINC000033430555    		 0 C15 H11 N3 O6 InChI=1S/C15H11N3O6/c1-4-
    3-17-10(15(22)23)9-12(4)2
    4-13-5(2)11(19)7(16)6(14(
    20)21)8(13)18-9/h3H,16H2,
    1-2H3,(H,20,21)(H,22,23);
    HKYXOCMZOYRJAU-UHFFFAOYSA-N    		 Cc1cnc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O)
    N)C)C(=O)O; Cc1cnc(C(O)=O)c2N=C3C(=C(C)C
    (=O)C(=C3C(O)=O)N)Oc12; O=CC=2C1=Nc3c(nc
    c(c3OC1=C(C(=O)C=2N)C)C)C=O    		 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-3-OXO(8-AZA)PHENOXAZINE;
    (8-AZA)PHENOXAZINE
    33706
    PXB
    CHEMBL1206690
    DB08439
    ZINC000005761797    		 1 C19 H18 N2 O4 S InChI=1S/C19H18N2O4S/c1-3
    -17(22)21-26(23,24)16-11-
    9-14(10-12-16)18-13(2)25-
    20-19(18)15-7-5-4-6-8-15/
    h4-12H,3H2,1-2H3,(H,21,22
    );
    TZRHLKRLEZJVIJ-UHFFFAOYSA-N    		 O=C(NS(=O)(=O)c3ccc(c2c(onc2c1ccccc1)C)c
    c3)CC; CCC(=O)NS(=O)(=O)c1ccc(cc1)c2c(on
    c2c3ccccc3)C; CCC(=O)N[S](=O)(=O)c1ccc(c
    c1)c2c(C)onc2c3ccccc3    		 parecoxib;
    N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
    33707
    PXC
    CHEMBL1235512
    ZINC000004102350    		 2 C14 H8 N2 O4 InChI=1S/C14H8N2O4/c17-13
    (18)7-3-1-5-9-11(7)16-10-
    6-2-4-8(14(19)20)12(10)15
    -9/h1-6H,(H,17,18)(H,19,2
    0);
    MJALVONLCNWZHK-UHFFFAOYSA-N    		 c1cc(c2c(c1)nc3c(cccc3n2)C(=O)O)C(=O)O;
    OC(=O)c1cccc2nc3c(cccc3C(O)=O)nc12    		 phenazine-1,6-dicarboxylic acid
    33708
    PXD
    CHEMBL1895913
    ZINC000013827750    		 10 C16 H14 F5 N5 O5 S InChI=1S/C16H14F5N5O5S/c1
    -29-10-6-22-15(30-2)26-13
    (10)23-14(24-26)25-32(27,
    28)12-8(16(19,20)21)4-3-5
    -9(12)31-7-11(17)18/h3-6,
    11H,7H2,1-2H3,(H,24,25);
    SYJGKVOENHZYMQ-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(OCC(F)F)c1S(=O)(=O)Nc2nc3
    c(OC)cnc(OC)n3n2; COc1cnc(n2c1nc(n2)NS(=
    O)(=O)c3c(cccc3OCC(F)F)C(F)(F)F)OC; COc1
    cnc(OC)n2nc(N[S](=O)(=O)c3c(OCC(F)F)cccc
    3C(F)(F)F)nc12    		 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide;
    Penoxsulam
    33709
    PXE
    ZINC000100459574    		 1 C10 H13 N O2 InChI=1S/C10H13NO2/c1-6(2
    )8-5-9(11-13)7(3)4-10(8)1
    2/h4-6,13H,1-3H3/b11-9+;
    LFDOSYRMCCGDBT-PKNBQFBNSA-N    		 CC1=CC(=O)C(=CC1=NO)C(C)C; CC(C)C1=C\C(=
    N/O)C(=CC1=O)C; O=C1C=C(\C(=N\O)C=C1C(C)
    C)C; CC(C)C1=CC(=NO)C(=CC1=O)C    		 2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione 1-oxime;
    (E)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5-dienone
    33710
    PXF
    ZINC000033430664    		 0 C16 H11 F N2 O6 InChI=1S/C16H11FN2O6/c1-4
    -3-6(17)7(15(21)22)10-13(
    4)25-14-5(2)12(20)9(18)8(
    16(23)24)11(14)19-10/h3H,
    18H2,1-2H3,(H,21,22)(H,23
    ,24);
    ICZZEXATIFONSA-UHFFFAOYSA-N    		 Cc1cc(c(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)O
    )N)C)C(=O)O)F; C1(C=O)=C(N)C(=O)C(=C2Oc3
    c(cc(F)c(C=O)c3N=C12)C)C; Cc1cc(F)c(C(O)
    =O)c2N=C3C(=C(C)C(=O)C(=C3C(O)=O)N)Oc12    		 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-8-FLUORO-3-OXOPHENOXAZINE;
    8-FLUORO-PHENOXAZINE
    33711
    PXG    		 35 C15 H17 N2 O7 P InChI=1S/C15H17N2O7P/c1-9
    -14(18)13(11(6-16-9)8-24-
    25(21,22)23)7-17-12-4-2-3
    -10(5-12)15(19)20/h2-6,17
    -18H,7-8H2,1H3,(H,19,20)(
    H2,21,22,23);
    WSOQXCGRIUHULI-UHFFFAOYSA-N    		 O=C(O)c1cc(ccc1)NCc2c(cnc(c2O)C)COP(=O)(
    O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cccc(c
    2)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(CNc2c
    ccc(c2)C(O)=O)c1O    		 3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID
    33712
    PXH    		 1 C15 H21 N O4 S2 InChI=1S/C15H21NO4S2/c1-1
    5(2)12(14(19)20)16-13(22-
    15)10(8-17)11(18)6-5-9-4-
    3-7-21-9/h3-4,7-8,10-13,1
    6,18H,5-6H2,1-2H3,(H,19,2
    0)/t10-,11-,12+,13-/m1/s1;
    RTEPAFLPRWPVOF-FVCCEPFGSA-N    		 CC1([C@@H](N[C@H](S1)[C@H](C=O)[C@@H](CC
    c2cccs2)O)C(=O)O)C; CC1(C)S[C@@H](N[C@H]
    1C(O)=O)[C@H](C=O)[C@H](O)CCc2sccc2; CC1
    (C)S[CH](N[CH]1C(O)=O)[CH](C=O)[CH](O)CC
    c2sccc2; CC1(C(NC(S1)C(C=O)C(CCc2cccs2)O
    )C(=O)O)C    		 (2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid
    33713
    PXI
    ZINC000016051863    		 10 C25 H43 N O6 InChI=1S/C25H43NO6/c1-9-2
    1-14(2)10-11-20(27)15(3)1
    2-16(4)23(18(6)24(29)31-2
    1)32-25-22(28)19(26(7)8)1
    3-17(5)30-25/h10-11,14-19
    ,21-23,25,28H,9,12-13H2,1
    -8H3/b11-10+/t14-,15+,16+
    ,17+,18-,19-,21-,22+,23+,
    25-/m1/s1;
    DZGHWPQKGWXOHD-OYZFACIPSA-N    		 CC[CH]1OC(=O)[CH](C)[CH](O[CH]2O[CH](C)C
    [CH]([CH]2O)N(C)C)[CH](C)C[CH](C)C(=O)C=
    C[CH]1C; O=C2OC(CC)C(C=CC(=O)C(C)CC(C(OC
    1OC(CC(N(C)C)C1O)C)C2C)C)C; CCC1C(C=CC(=
    O)C(CC(C(C(C(=O)O1)C)OC2C(C(CC(O2)C)N(C)
    C)O)C)C)C; CC[C@H]1OC(=O)[C@H](C)[C@@H](
    O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[
    C@@H](C)C[C@H](C)C(=O)\C=C\[C@H]1C; CC[C
    @@H]1[C@@H](\C=C\C(=O)[C@H](C[C@@H]([C@@
    H]([C@H](C(=O)O1)C)O[C@@H]2[C@H]([C@@H](
    C[C@@H](O2)C)N(C)C)O)C)C)C    		 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
    33714
    PXJ
    CHEMBL5285407    		 1 C20 H24 N2 O6 InChI=1S/C20H24N2O6/c23-1
    5-9-5-7-13(17(15)25)19(27
    )21-11-3-1-2-4-12-22-20(2
    8)14-8-6-10-16(24)18(14)2
    6/h5-10,23-26H,1-4,11-12H
    2,(H,21,27)(H,22,28);
    JWUBPLNIABBTRS-UHFFFAOYSA-N    		 Oc1cccc(C(=O)NCCCCCCNC(=O)c2cccc(O)c2O)c
    1O; c1cc(c(c(c1)O)O)C(=O)NCCCCCCNC(=O)c2
    cccc(c2O)O    		 N,N'-hexane-1,4-diylbis(2,3-dihydroxybenzamide)
    33715
    PXK
    ZINC000144336186    		 2 C12 H14 N2 S InChI=1S/C12H14N2S/c1-12(
    2,3)6-4-5-9-7-13-11-10(9)
    15-8-14-11/h7-8,13H,5H2,1
    -3H3;
    JBYBLGDRQOCKRZ-UHFFFAOYSA-N    		 CC(C)(C)C#CCc1c[nH]c2c1scn2; CC(C)(C)C#C
    Cc1c[nH]c2ncsc12    		 6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole
    33716
    PXL
    CHEMBL102970
    DB00147
    ZINC000000120249    		 24 C8 H9 N O3 InChI=1S/C8H9NO3/c1-5-8(1
    2)7(4-11)6(3-10)2-9-5/h2,
    4,10,12H,3H2,1H3;
    RADKZDMFGJYCBB-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)CO)C=O)O; O=Cc1c(cnc(c1O)C)
    CO; Cc1ncc(CO)c(C=O)c1O    		 3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE;
    PYRIDOXAL
    33717
    PXM
    CHEMBL593019
    DB11673
    ZINC000034926229    		 7 C8 H12 N2 O2 InChI=1S/C8H12N2O2/c1-5-8
    (12)7(2-9)6(4-11)3-10-5/h
    3,11-12H,2,4,9H2,1H3;
    NHZMQXZHNVQTQA-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)CO)CN)O; Oc1c(c(cnc1C)CO)CN
    ; Cc1ncc(CO)c(CN)c1O    		 4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL;
    PYRIDOXAMINE
    33718
    PXN    		 11 C17 H36 O8 InChI=1S/C17H36O8/c1-13(1
    8)5-22-9-17(10-23-6-14(2)
    19,11-24-7-15(3)20)12-25-
    8-16(4)21/h13-16,18-21H,5
    -12H2,1-4H3/t13-,14-,15-,
    16+/m1/s1;
    GXEZGLLPFFKHGE-FPCVCCKLSA-N    		 C[C@H](COCC(COC[C@@H](C)O)(COC[C@@H](C)O
    )COC[C@H](C)O)O; C[C@@H](O)COC[C@](COC[C
    @H](C)O)(COC[C@@H](C)O)COC[C@@H](C)O; CC
    (COCC(COCC(C)O)(COCC(C)O)COCC(C)O)O; O(C
    C(O)C)CC(COCC(O)C)(COCC(O)C)COCC(O)C; C[
    CH](O)COC[C](COC[CH](C)O)(COC[CH](C)O)CO
    C[CH](C)O    		 (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol;
    PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH)
    33719
    PXO
    ZINC000100162432    		 4 C3 H7 N O InChI=1S/C3H7NO/c1-2-3-4-
    5/h3,5H,2H2,1H3/b4-3-;
    IFDZZSXEPSSHNC-ARJAWSKDSA-N    		 CC\C=N/O; N(/O)=C/CC; CCC=NO (1Z)-propanal oxime;
    (Z)-propionaldoxime
    33720
    PXP
    DB02209
    ZINC000001532705    		 16 C8 H12 N O6 P InChI=1S/C8H12NO6P/c1-5-8
    (11)7(3-10)6(2-9-5)4-15-1
    6(12,13)14/h2,10-11H,3-4H
    2,1H3,(H2,12,13,14);
    WHOMFKWHIQZTHY-UHFFFAOYSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CO)c1O; O=P(O)(O)
    OCc1cnc(c(O)c1CO)C; Cc1c(c(c(cn1)COP(=O)
    (O)O)CO)O    		 PYRIDOXINE-5'-PHOSPHATE
    33721
    PXQ    		 20 C33 H42 N4 O6 InChI=1S/C33H42N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h13,19-20,34-35H,7-12,
    14-15H2,1-6H3,(H,36,43)(H
    ,38,39)(H,40,41)/b26-13-/
    t19-,20-/m1/s1;
    RIXXCMVADHNPLY-UKJJQICTSA-N    		 CC[CH]1[CH](C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c
    (C=C4NC(=O)C(=C4C)CC)c(C)c3CCC(O)=O)c(CC
    C(O)=O)c2C; CC[C@@H]1[C@@H](C)C(=O)N=C1C
    c2[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)CC)c
    (C)c3CCC(O)=O)c(CCC(O)=O)c2C; CCC1C(C(=O
    )N=C1Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)C=C4C
    (=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
    ; CC[C@@H]1[C@H](C(=O)N=C1Cc2c(c(c([nH]2
    )Cc3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)CC)C
    )C)CCC(=O)O)CCC(=O)O)C)C    		 3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
    33722
    PXR    		 1 C22 H27 N O2 InChI=1S/C22H27NO2/c1-23-
    15-18-11-13-21(14-12-18)2
    4-17-20-9-5-6-10-22(20)25
    -16-19-7-3-2-4-8-19/h2-4,
    6-8,10-11,13,23H,5,9,12,1
    4-17H2,1H3;
    JMIJSVWEMHQQSV-UHFFFAOYSA-N    		 CNCC1=CC=C(CC1)OCC2=C(OCc3ccccc3)C=CCC2;
    CNCC1=CC=C(CC1)OCC2=C(C=CCC2)OCc3ccccc3    		 N-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine
    33723
    PXS    		 1 C35 H68 O4 InChI=1S/C35H68O4/c1-4-6-
    8-10-12-14-16-18-20-22-24
    -26-28-30-34(36)38-32-33(
    3)39-35(37)31-29-27-25-23
    -21-19-17-15-13-11-9-7-5-
    2/h33H,4-32H2,1-3H3/t33-/
    m0/s1;
    UWTZRBLIYNMYTC-XIFFEERXSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC
    CCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](C)O
    C(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=
    O)OC[CH](C)OC(=O)CCCCCCCCCCCCCCC; O=C(OC
    (C)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCC
    C    		 (2S)-propane-1,2-diyl dihexadecanoate
    33724
    PXT
    CHEMBL1235520
    ZINC000263621103    		 2 C47 H68 O14 InChI=1S/C47H68O14/c1-26-
    10-11-32-34(22-37(54-32)4
    7(52)39(49)28(3)14-20-53-
    47)55-41(51)29(4)31-9-8-1
    5-45(56-31)17-12-33(57-45
    )40(50)44(7)24-30(48)38(6
    0-44)35-25-43(6)18-19-46(
    58-35,61-43)36-13-16-42(5
    ,59-36)23-27(2)21-26/h10-
    11,21,27,29,31-38,40,49-5
    0,52H,8-9,12-20,22-25H2,1
    -7H3/b11-10+,26-21+/t27-,
    29+,31-,32+,33-,34+,35+,3
    6+,37-,38-,40-,42+,43-,44
    +,45+,46-,47+/m0/s1;
    UUHLZWPSPOPYFR-LTNDQFMQSA-N    		 C[C@@H]\1C[C@@]2(C)CC[C@@H](O2)[C@@]34CC
    [C@@](C)(C[C@@H](O3)[C@H]5O[C@](C)(CC5=O
    )[C@@H](O)[C@@H]6CC[C@@]7(CCC[C@H](O7)[C
    @@H](C)C(=O)O[C@@H]8C[C@H](O[C@@H]8/C=C/
    C(=C\1)/C)[C@@]9(O)OCCC(=C9O)C)O6)O4; C[
    C@@H]/1C[C@]2(CC[C@@H](O2)[C@]34CC[C@](O
    3)(CC(O4)[C@@H]5C(=O)C[C@@](O5)([C@H]([C
    @@H]6CC[C@]7(O6)CCC[C@H](O7)[C@H](C(=O)O
    [C@@H]8C[C@H](O[C@@H]8\C=C\C(=C1)\C)[C@@
    ]9(C(=C(CCO9)C)O)O)C)O)C)C)C; C[CH]1C[C]
    2(C)CC[CH](O2)[C]34CC[C](C)(C[CH](O3)[CH
    ]5O[C](C)(CC5=O)[CH](O)[CH]6CC[C]7(CCC[C
    H](O7)[CH](C)C(=O)O[CH]8C[CH](O[CH]8C=CC
    (=C1)C)[C]9(O)OCCC(=C9O)C)O6)O4; CC1CC2(
    CCC(O2)C34CCC(O3)(CC(O4)C5C(=O)CC(O5)(C(
    C6CCC7(O6)CCCC(O7)C(C(=O)OC8CC(OC8C=CC(=
    C1)C)C9(C(=C(CCO9)C)O)O)C)O)C)C)C; O=C6O
    C2C(OC(C1(O)OCCC(=C1O)C)C2)C=CC(=CC(C)CC
    3(OC(CC3)C49OC(CC(O4)C5OC(C)(CC5=O)C(O)C
    8OC7(OC(C6C)CCC7)CC8)(C)CC9)C)C    		 PECTENOTOXIN-2
    33725
    PXU
    ZINC000075524014    		 0 C5 H9 N O3 InChI=1S/C5H9NO3/c7-4(8)5
    (9)2-1-3-6-5/h6,9H,1-3H2,
    (H,7,8)/t5-/m1/s1;
    JNKCXIWJIVUIMN-RXMQYKEDSA-N    		 C1C[C@](NC1)(C(=O)O)O; OC(=O)[C]1(O)CCCN
    1; O=C(O)C1(O)NCCC1; C1CC(NC1)(C(=O)O)O;
    OC(=O)[C@]1(O)CCCN1    		 2-hydroxy-L-proline
    33726
    PXV    		 3 C16 H25 N O3 InChI=1S/C16H25NO3/c1-20-
    15-10-8-14(9-11-15)16(19)
    17-12-6-4-2-3-5-7-13-18/h
    8-11,18H,2-7,12-13H2,1H3,
    (H,17,19);
    NQLXMEWCEUVFAX-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)NCCCCCCCCO; C(CO)CCCCCC
    NC(c1ccc(cc1)OC)=O    		 N-(8-hydroxyoctyl)-4-methoxybenzamide
    33727
    PXW    		 1 C24 H24 Cl N4 O S InChI=1S/C24H23ClN4OS/c25
    -19-11-15(14-2-1-3-16(10-
    14)24(13-26)8-9-24)4-6-18
    (19)22(30)28-20-12-17-5-7
    -21(20)29(17)23(27)31/h1-
    4,6,10-11,17,20-21H,5,7-9
    ,12H2,(H3,27,28,30,31)/p+
    1/t17-,20+,21+/m0/s1;
    QYJCMFNKFUMQPQ-IOMROCGXSA-O    		 c1cc(cc(c1)C2(CC2)C#N)c3ccc(c(c3)Cl)C(=O
    )NC4CC5CCC4[N+]5=C(N)S; S/C(N)=[N+]1\C2C
    C(NC(=O)c3ccc(cc3Cl)c3cccc(c3)C3(C#N)CC3
    )C1CC2; c1cc(cc(c1)C2(CC2)C#N)c3ccc(c(c3
    )Cl)C(=O)N[C@@H]4C[C@@H]5CC[C@H]4[N+]5=C
    (N)S; NC(S)=[N+]1[CH]2CC[CH]1[CH](C2)NC(
    =O)c3ccc(cc3Cl)c4cccc(c4)C5(CC5)C#N; N\C
    (S)=[N+]/1[C@H]2CC[C@@H]/1[C@@H](C2)NC(=
    O)c3ccc(cc3Cl)c4cccc(c4)C5(CC5)C#N    		 (1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(1P)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium
    33728
    PXX
    DB08440
    ZINC000053683165    		 44 C14 H11 N3 O InChI=1S/C14H11N3O/c1-9(1
    8)17-12-8-10-4-2-6-15-13(
    10)14-11(12)5-3-7-16-14/h
    2-8H,1H3,(H,17,18);
    AAJXINSCZMZERD-UHFFFAOYSA-N    		 CC(=O)Nc1cc2cccnc2c3c1cccn3; CC(=O)Nc1cc
    2cccnc2c3ncccc13; O=C(Nc2cc1cccnc1c3nccc
    c23)C    		 N-1,10-phenanthrolin-5-ylacetamide
    33729
    PXY
    CHEMBL31561
    ZINC000000968254    		 4 C8 H10 InChI=1S/C8H10/c1-7-3-5-8
    (2)6-4-7/h3-6H,1-2H3;
    URLKBWYHVLBVBO-UHFFFAOYSA-N    		 Cc1ccc(cc1)C; Cc1ccc(C)cc1; c1cc(ccc1C)C PARA-XYLENE
    33730
    PXZ
    ZINC000033430665    		 0 C16 H12 N2 O6 InChI=1S/C16H12N2O6/c1-5-
    3-4-7(15(20)21)10-13(5)24
    -14-6(2)12(19)9(17)8(16(2
    2)23)11(14)18-10/h3-4H,17
    H2,1-2H3,(H,20,21)(H,22,2
    3);
    KXRMREPJUITWDU-UHFFFAOYSA-N    		 Cc1ccc(C(O)=O)c2N=C3C(=C(C)C(=O)C(=C3C(O
    )=O)N)Oc12; Cc1ccc(c2c1OC3=C(C(=O)C(=C(C
    3=N2)C(=O)O)N)C)C(=O)O; O=CC=2C1=Nc3c(OC
    1=C(C(=O)C=2N)C)c(ccc3C=O)C    		 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-PHENOXAZIN-3-ONE;
    PHENOXAZINE
    33731
    PY0    		 10 C3 H8 N O3 InChI=1S/C3H8NO3/c1-2(5)3
    (4,6)7/h2,5-6H,4H2,1H3/q-
    1/t2-,3+/m0/s1;
    ISJWJWXATCJUBY-STHAYSLISA-N    		 CC(C(N)(O)[O-])O; C[CH](O)[C](N)(O)[O-];
    C[C@@H]([C@@](N)(O)[O-])O; [O-]C(O)(N)C
    (O)C; C[C@H](O)[C@@](N)(O)[O-]    		 (1S,2S)-1-amino-1,2-dihydroxypropan-1-olate
    33732
    PY1
    CHEMBL261454
    DB03921
    ZINC000015894680    		 1 C17 H12 N4 InChI=1S/C17H12N4/c1-2-6-
    15-13(5-1)12(8-10-19-15)1
    4-11-20-21-17(14)16-7-3-4
    -9-18-16/h1-11H,(H,20,21);
    IBCXZJCWDGCXQT-UHFFFAOYSA-N    		 [nH]1cc(c2ccnc3ccccc23)c(n1)c4ccccn4; c1
    ccc2c(c1)c(ccn2)c3c[nH]nc3c4ccccn4; n3cc
    c(c1c(nnc1)c2ncccc2)c4ccccc34    		 4-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-YL)QUINOLINE
    33733
    PY2    		 0 C6 H7 N S InChI=1S/C6H7NS/c8-5-6-2-
    1-3-7-4-6/h1-4,8H,5H2;
    MBXKCLHOVPXMCJ-UHFFFAOYSA-N    		 c1cc(cnc1)CS; SCc1cccnc1 3-(MERCAPTOMETHYLENE)PYRIDINE
    33734
    PY3
    CHEMBL372240
    ZINC000024715631    		 1 C34 H40 N10 O4 InChI=1S/C34H40N10O4/c1-5
    -20(4)42-32(46)24-12-23(1
    3-25(35)14-24)28-17-40-31
    (41-19(2)3)34(48)44(28)18
    -29(45)39-16-22-7-6-21(30
    (36)37)15-27(22)33(47)43-
    26-8-10-38-11-9-26/h6-15,
    17,19-20H,5,16,18,35H2,1-
    4H3,(H3,36,37)(H,39,45)(H
    ,40,41)(H,42,46)(H,38,43,
    47)/t20-/m1/s1;
    HLQIVSDFLBJBKY-HXUWFJFHSA-N    		 CCC(C)NC(=O)c1cc(cc(c1)N)C2=CN=C(C(=O)N2
    CC(=O)NCc3ccc(cc3C(=O)Nc4ccncc4)C(=N)N)N
    C(C)C; CC[C@@H](C)NC(=O)c1cc(cc(c1)N)C2=
    CN=C(C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccn
    cc4)C(=N)N)NC(C)C; CC[C@@H](C)NC(=O)c1cc
    (N)cc(c1)C2=CN=C(NC(C)C)C(=O)N2CC(=O)NCc
    3ccc(cc3C(=O)Nc4ccncc4)C(N)=N; O=C(Nc1cc
    ncc1)c2cc(C(=[N@H])N)ccc2CNC(=O)CN3C(=CN
    =C(NC(C)C)C3=O)c4cc(N)cc(C(=O)NC(C)CC)c4
    ; CC[CH](C)NC(=O)c1cc(N)cc(c1)C2=CN=C(NC
    (C)C)C(=O)N2CC(=O)NCc3ccc(cc3C(=O)Nc4ccn
    cc4)C(N)=N    		 5-[AMINO(IMINO)METHYL]-2-[({[6-[3-AMINO-5-({[(1R)-1-METHYLPROPYL]AMINO}CARBONYL)PHENYL]-3-(ISOPROPYLAMINO)-2-OXOPYRAZIN-1(2H)-YL]ACETYL}AMINO)METHYL]-N-PYRIDIN-4-YLBENZAMIDE
    33735
    PY4
    ZINC000002047163    		 2 C12 H19 N2 O7 P InChI=1S/C12H19N2O7P/c1-3
    -10(12(16)17)14-5-9-8(6-2
    1-22(18,19)20)4-13-7(2)11
    (9)15/h4,10,14-15H,3,5-6H
    2,1-2H3,(H,16,17)(H2,18,1
    9,20)/t10-/m1/s1;
    VRMPGTOTVVJQMU-SNVBAGLBSA-N    		 CC[C@@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C
    (O)=O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O
    )O)CC; CC[C@H](C(=O)O)NCc1c(cnc(c1O)C)CO
    P(=O)(O)O; CC[CH](NCc1c(O)c(C)ncc1CO[P](
    O)(O)=O)C(O)=O; CCC(C(=O)O)NCc1c(cnc(c1O
    )C)COP(=O)(O)O    		 2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID;
    VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID
    33736
    PY5
    DB03662
    ZINC000002047162    		 4 C13 H21 N2 O7 P InChI=1S/C13H21N2O7P/c1-3
    -4-11(13(17)18)15-6-10-9(
    7-22-23(19,20)21)5-14-8(2
    )12(10)16/h5,11,15-16H,3-
    4,6-7H2,1-2H3,(H,17,18)(H
    2,19,20,21)/t11-/m0/s1;
    YYAMSLLSQINIQO-NSHDSACASA-N    		 CCC[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(
    O)=O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)
    O)CCC; CCCC(C(=O)O)NCc1c(cnc(c1O)C)COP(=
    O)(O)O; CCC[C@H](NCc1c(O)c(C)ncc1CO[P](O
    )(O)=O)C(O)=O; CCC[C@@H](C(=O)O)NCc1c(cn
    c(c1O)C)COP(=O)(O)O    		 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID;
    VITAMIN B6 COMPLEXED WITH 2-AMINO-PENTANOIC ACID
    33737
    PY6
    DB02981
    ZINC000002047161    		 2 C14 H23 N2 O7 P InChI=1S/C14H23N2O7P/c1-3
    -4-5-12(14(18)19)16-7-11-
    10(8-23-24(20,21)22)6-15-
    9(2)13(11)17/h6,12,16-17H
    ,3-5,7-8H2,1-2H3,(H,18,19
    )(H2,20,21,22)/t12-/m0/s1;
    NHVFCSUYJRWFNW-LBPRGKRZSA-N    		 CCCC[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)
    C(O)=O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(
    O)O)CCCC; CCCC[C@@H](C(=O)O)NCc1c(cnc(c1
    O)C)COP(=O)(O)O; CCCCC(C(=O)O)NCc1c(cnc(
    c1O)C)COP(=O)(O)O; CCCC[CH](NCc1c(O)c(C)
    ncc1CO[P](O)(O)=O)C(O)=O    		 2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID;
    VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID
    33738
    PY7
    CHEMBL1235528
    ZINC000000158595    		 1 C6 H7 N O InChI=1S/C6H7NO/c8-5-6-1-
    3-7-4-2-6/h1-4,8H,5H2;
    PTMBWNZJOQBTBK-UHFFFAOYSA-N    		 OCc1ccncc1; c1cnccc1CO PYRIDIN-4-YLMETHANOL;
    4-PYRIDYLCARBINOL
    33739
    PY8
    CHEMBL1235529
    DB08441
    ZINC000003942821    		 1 C13 H14 Br N5 O2 S InChI=1S/C13H14BrN5O2S/c1
    4-11-8-16-13-18-9-3-1-4-1
    0(7-9)22(20,21)17-6-2-5-1
    5-12(11)19-13/h1,3-4,7-8,
    17H,2,5-6H2,(H2,15,16,18,
    19);
    AWSQADBSXFTFKL-UHFFFAOYSA-N    		 c1cc2cc(c1)S(=O)(=O)NCCCNc3c(cnc(n3)N2)B
    r; Brc1c3nc(nc1)Nc2cccc(c2)S(=O)(=O)NCCC
    N3; Brc1cnc2Nc3cccc(c3)[S](=O)(=O)NCCCNc
    1n2    		 6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE;
    1(5)-BROMO-4-THIA-2,5,9-TRIAZA-1(2,4)-PYRIMIDINA-3(1,3)-BENZENACYLCLANONAPHANE-4,4-DIOXIDE
    33740
    PY9
    CHEMBL470365
    DB08442    		 2 C18 H19 N O3 InChI=1S/C18H19NO3/c1-12-
    5-2-3-6-14(12)16-7-4-10-1
    9(16)18(22)15-9-8-13(20)1
    1-17(15)21/h2-3,5-6,8-9,1
    1,16,20-21H,4,7,10H2,1H3/
    t16-/m1/s1;
    TWODFUZHWYZBHZ-MRXNPFEDSA-N    		 Cc1ccccc1[C@H]2CCCN2C(=O)c3ccc(cc3O)O; O
    =C(c1ccc(O)cc1O)N3CCCC3c2c(cccc2)C; Cc1c
    cccc1C2CCCN2C(=O)c3ccc(cc3O)O; Cc1ccccc1
    [CH]2CCCN2C(=O)c3ccc(O)cc3O; Cc1ccccc1[C
    @H]2CCCN2C(=O)c3ccc(O)cc3O    		 4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
    33741
    PYA
    DB01659
    ZINC000006548293    		 0 C15 H13 N3 O2 InChI=1S/C15H13N3O2/c16-1
    2(15(19)20)8-11-6-5-10-4-
    3-9-2-1-7-17-13(9)14(10)1
    8-11/h1-7,12H,8,16H2,(H,1
    9,20)/t12-/m0/s1;
    LODBCIBKOKOGNL-LBPRGKRZSA-N    		 c1cc2ccc3ccc(nc3c2nc1)CC(C(=O)O)N; O=C(O
    )C(N)Cc3nc2c(ccc1cccnc12)cc3; N[CH](Cc1c
    cc2ccc3cccnc3c2n1)C(O)=O; N[C@@H](Cc1ccc
    2ccc3cccnc3c2n1)C(O)=O; c1cc2ccc3ccc(nc3
    c2nc1)C[C@@H](C(=O)O)N    		 3-(1,10-PHENANTHROL-2-YL)-L-ALANINE
    33742
    PYB
    ZINC000033430670    		 0 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c1-8-3-
    4(7)2-5(8)6(9)10/h2-3H,7H
    2,1H3,(H,9,10);
    MUEOQEUSJMFYHV-UHFFFAOYSA-N    		 O=C(O)c1cc(N)cn1C; Cn1cc(N)cc1C(O)=O; Cn
    1cc(cc1C(=O)O)N    		 4-AMINO-(1-METHYLPYRROLE)-2-CARBOXYLIC ACID
    33743
    PYC    		 24 C5 H4 N O2 InChI=1S/C5H5NO2/c7-5(8)4
    -2-1-3-6-4/h1-3,6H,(H,7,8
    )/p-1;
    WRHZVMBBRYBTKZ-UHFFFAOYSA-M    		 [O-]C(=O)c1[nH]ccc1; [O-]C(=O)c1cccn1; c
    1cc([nH]c1)C(=O)[O-]    		 PYRROLE-2-CARBOXYLATE
    33744
    PYD
    CHEMBL1235533
    DB02372
    ZINC000003591110    		 10 C6 H9 N3 InChI=1S/C6H9N3/c1-4-3-8-
    5(2)9-6(4)7/h3H,1-2H3,(H2
    ,7,8,9);
    UXKNAXNFIYFMIB-UHFFFAOYSA-N    		 Cc1cnc(nc1N)C; n1c(N)c(cnc1C)C; Cc1ncc(C
    )c(N)n1    		 2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE
    33745
    PYE
    DB02412
    ZINC000001692451    		 1 C5 H10 O InChI=1S/C5H10O/c1-2-4-6-
    5-3-1/h1-5H2;
    DHXVGJBLRPWPCS-UHFFFAOYSA-N    		 C1CCOCC1; O1CCCCC1 TETRAHYDROPYRAN
    33746
    PYF
    CHEMBL1235535
    DB04145
    ZINC000000001799    		 2 C6 H7 N O InChI=1S/C6H7NO/c8-5-6-2-
    1-3-7-4-6/h1-4,8H,5H2;
    MVQVNTPHUGQQHK-UHFFFAOYSA-N    		 OCc1cccnc1; c1cc(cnc1)CO 3-PYRIDINYLCARBINOL;
    PYRIDIN-3-YLMETHANOL
    33747
    PYG
    CHEMBL307145
    ZINC000000330141    		 23 C6 H6 O3 InChI=1S/C6H6O3/c7-4-2-1-
    3-5(8)6(4)9/h1-3,7-9H;
    WQGWDDDVZFFDIG-UHFFFAOYSA-N    		 c1cc(c(c(c1)O)O)O; Oc1cccc(O)c1O BENZENE-1,2,3-TRIOL;
    PYROGALLOL
    33748
    PYH    		 0 C12 H21 N3 O3 InChI=1S/C12H21N3O3/c1-8-
    5-7-14-10(8)11(16)15-6-3-
    2-4-9(13)12(17)18/h7-10H,
    2-6,13H2,1H3,(H,15,16)(H,
    17,18)/t8-,9+,10-/m1/s1;
    ZFOMKMMPBOQKMC-KXUCPTDWSA-N    		 O=C(NCCCCC(C(=O)O)N)C1N=CCC1C; CC1CC=NC1
    C(=O)NCCCCC(C(=O)O)N; C[CH]1CC=N[CH]1C(=
    O)NCCCC[CH](N)C(O)=O; C[C@@H]1CC=N[C@H]1
    C(=O)NCCCC[C@@H](C(=O)O)N; C[C@@H]1CC=N[
    C@H]1C(=O)NCCCC[C@H](N)C(O)=O    		 N~6~-{[(2R,3R)-3-METHYL-3,4-DIHYDRO-2H-PYRROL-2-YL]CARBONYL}-L-LYSINE;
    PYRROLYSINE
    33749
    PYI
    DB04768
    ZINC000012504503    		 4 C14 H21 N4 O7 P2 InChI=1S/C14H20N4O7P2/c1-
    10-12(5-7-24-27(22,23)25-
    26(19,20)21)4-3-6-18(10)9
    -13-8-16-11(2)17-14(13)15
    /h3-4,6,8H,5,7,9H2,1-2H3,
    (H4-,15,16,17,19,20,21,22
    ,23)/p+1;
    ZHKSTKOYQKNDSJ-UHFFFAOYSA-O    		 Cc1ncc(C[n+]2cccc(CCO[P@](O)(=O)O[P](O)(
    O)=O)c2C)c(N)n1; Cc1ncc(C[n+]2cccc(CCO[P
    ](O)(=O)O[P](O)(O)=O)c2C)c(N)n1; Cc1c(cc
    c[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)
    O; O=P(O)(O)OP(=O)(O)OCCc1ccc[n+](c1C)Cc
    2cnc(nc2N)C; Cc1c(ccc[n+]1Cc2cnc(nc2N)C)
    CCO[P@@](=O)(O)OP(=O)(O)O    		 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM;
    PYRITHIAMIN PYROPHOSPHATE
    33750
    PYJ
    CHEMBL371561
    ZINC000000968270    		 12 C8 H10 InChI=1S/C8H10/c1-2-8-6-4
    -3-5-7-8/h3-7H,2H2,1H3;
    YNQLUTRBYVCPMQ-UHFFFAOYSA-N    		 c1ccccc1CC; CCc1ccccc1 PHENYLETHANE
    33751
    PYL    		 3 C12 H21 N3 O3 InChI=1S/C12H21N3O3/c1-8-
    5-7-14-10(8)11(16)15-6-3-
    2-4-9(13)12(17)18/h7-10H,
    2-6,13H2,1H3,(H,15,16)(H,
    17,18)/t8-,9+,10-/m1/s1;
    ZFOMKMMPBOQKMC-KXUCPTDWSA-N    		 O=C(NCCCCC(C(=O)O)N)C1N=CCC1C; CC1CC=NC1
    C(=O)NCCCCC(C(=O)O)N; C[CH]1CC=N[CH]1C(=
    O)NCCCC[CH](N)C(O)=O; C[C@@H]1CC=N[C@H]1
    C(=O)NCCCC[C@@H](C(=O)O)N; C[C@@H]1CC=N[
    C@H]1C(=O)NCCCC[C@H](N)C(O)=O    		 PYRROLYSINE
    33752
    PYM
    DB03578
    ZINC000001581119    		 2 C3 H5 N O2 InChI=1S/C3H5NO2/c1-2(5)3
    (4)6/h1H3,(H2,4,6);
    FPOLWERNILTNDK-UHFFFAOYSA-N    		 O=C(C(=O)N)C; CC(=O)C(N)=O; CC(=O)C(=O)N PYRUVAMIDE
    33753
    PYN
    CHEMBL79900
    ZINC000013527892    		 0 C27 H33 N5 O2 InChI=1S/C27H33N5O2/c33-2
    6(9-15-31-11-1-2-12-31)28
    -22-7-5-20-17-21-6-8-23(1
    9-25(21)30-24(20)18-22)29
    -27(34)10-16-32-13-3-4-14
    -32/h5-8,17-19H,1-4,9-16H
    2,(H,28,33)(H,29,34);
    WQSTTZVZUNIDBE-UHFFFAOYSA-N    		 c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCCC4)N
    C(=O)CCN5CCCC5; O=C(Nc4cc3nc2cc(NC(=O)CC
    N1CCCC1)ccc2cc3cc4)CCN5CCCC5; O=C(CCN1CC
    CC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC5)cc4nc3
    c2    		 3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-PROPIONYLAMINO)-ACRIDIN-3-YL]-PROPIONAMIDE
    33754
    PYO
    ZINC000016052085    		 0 C9 H13 N2 O8 P InChI=1S/C9H13N2O8P/c12-6
    -5(4-18-20(15,16)17)19-8(
    7(6)13)11-3-1-2-10-9(11)1
    4/h1-3,5-8,12-13H,4H2,(H2
    ,15,16,17)/t5-,6-,7-,8-/m
    1/s1;
    LBWXMAFPEFFHIJ-WCTZXXKLSA-N    		 C1=CN(C(=O)N=C1)C2C(C(C(O2)COP(=O)(O)O)O
    )O; O=C1N=CC=CN1C2OC(C(O)C2O)COP(=O)(O)O
    ; C1=CN(C(=O)N=C1)[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)O; O[CH]1[CH](O)[CH
    ](O[CH]1CO[P](O)(O)=O)N2C=CC=NC2=O; O[C@
    H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O
    )N2C=CC=NC2=O    		 1-(BETA-D-RIBOFURANOSYL)-PYRIMIDIN-2-ONE-5'-PHOSPHATE
    33755
    PYP
    ZINC000058650253    		 0 C21 H19 O6 P InChI=1S/C21H19O6P/c22-17
    -10-18(27-19(17)11-26-28(
    23,24)25)15-8-6-14-5-4-12
    -2-1-3-13-7-9-16(15)21(14
    )20(12)13/h1-9,17-19,22H,
    10-11H2,(H2,23,24,25)/t17
    -,18+,19+/m0/s1;
    JJJZGYICTVDZQU-IPMKNSEASA-N    		 O=P(OCC5OC(c4c1c3c2c(cc1)cccc2ccc3cc4)CC
    5O)(O)O; O[C@H]1C[C@@H](O[C@@H]1CO[P](O)
    (O)=O)c2ccc3ccc4cccc5ccc2c3c45; c1cc2ccc
    3ccc(c4c3c2c(c1)cc4)C5CC(C(O5)COP(=O)(O)
    O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)c2c
    cc3ccc4cccc5ccc2c3c45; c1cc2ccc3ccc(c4c3
    c2c(c1)cc4)[C@H]5C[C@@H]([C@H](O5)COP(=O
    )(O)O)O    		 2'-DEOXYRIBOFURANOSYLPYRENE-5'-MONOPHOSPHATE
    33756
    PYQ
    CHEMBL144366
    DB02756
    ZINC000000173360    		 5 C11 H11 N O InChI=1S/C11H11NO/c13-10-
    5-4-8-2-1-3-9-6-7-12(10)1
    1(8)9/h1-3H,4-7H2;
    XRJLAOUDSILTFT-UHFFFAOYSA-N    		 O=C1CCc2cccc3CCN1c23; c1cc2c3c(c1)CCN3C(
    =O)CC2; O=C3N2c1c(cccc1CC2)CC3    		 PYROQUILON;
    1,2,5,6-TETRAHYDRO-4H-PYRROLO(3,2,1-IJ)QUINOLIN-4-ONE
    33757
    PYR
    CHEMBL1162144
    DB00119
    ZINC000001532517    		 549 C3 H4 O3 InChI=1S/C3H4O3/c1-2(4)3(
    5)6/h1H3,(H,5,6);
    LCTONWCANYUPML-UHFFFAOYSA-N    		 CC(=O)C(O)=O; CC(=O)C(=O)O; O=C(C(=O)O)C PYRUVIC ACID
    33758
    PYS
    CHEMBL1235541
    DB03329
    ZINC000000403023    		 6 C5 H5 N S InChI=1S/C5H5NS/c7-5-3-1-
    2-4-6-5/h1-4H,(H,6,7);
    WHMDPDGBKYUEMW-UHFFFAOYSA-N    		 c1ccnc(c1)S; Sc1ccccn1; Sc1ncccc1 2-PYRIDINETHIOL
    33759
    PYT
    DB02002
    ZINC000100031476    		 0 C3 H6 N2 O InChI=1S/C3H6N2O/c1-2(4)3
    (5)6/h1,4H2,(H2,5,6);
    IUMRWGYGZHKZKF-UHFFFAOYSA-N    		 NC(=C)C(N)=O; O=C(C(=C)\N)N; C=C(C(=O)N)
    N    		 2-AMINOPROP-2-ENAMIDE
    33760
    PYU
    CHEMBL513225
    DB08443
    ZINC000096006136    		 2 C11 H9 N O4 InChI=1S/C11H9NO4/c13-7-5
    -8(14)10(9(15)6-7)11(16)1
    2-3-1-2-4-12/h1-6,13-15H;
    RYGSNHBTZDYVSS-UHFFFAOYSA-N    		 Oc1cc(O)c(c(O)c1)C(=O)n2cccc2; O=C(c1c(O
    )cc(O)cc1O)n2cccc2; c1ccn(c1)C(=O)c2c(cc
    (cc2O)O)O    		 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
    33761
    PYV
    CHEMBL1235543
    ZINC000000864555    		 30 C16 H13 Br N2 O2 S InChI=1S/C16H13BrN2O2S/c1
    7-15-8-9-16(14-7-2-1-6-13
    (14)15)22(20,21)19-11-12-
    5-3-4-10-18-12/h1-10,19H,
    11H2;
    GJSDYQXOSHKOGX-UHFFFAOYSA-N    		 Brc2c1c(cccc1)c(cc2)S(=O)(=O)NCc3ncccc3;
    c1ccc2c(c1)c(ccc2Br)S(=O)(=O)NCc3ccccn3
    ; Brc1ccc(c2ccccc12)[S](=O)(=O)NCc3ccccn
    3    		 4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide;
    Pyrabactin
    33762
    PYW
    CHEMBL2323585
    ZINC000059727542    		 9 C27 H32 N4 O8 InChI=1S/C27H32N4O8/c1-5-
    14(2)23-27(37)38-16(4)20(
    31-25(35)21-19(32)9-7-11-
    29-21)24(34)30-18(12-17-8
    -6-10-28-13-17)22(33)15(3
    )26(36)39-23/h6-11,13,15-
    16,18,20,22,32-33H,5,12H2
    ,1-4H3,(H,30,34)(H,31,35)
    /b23-14-/t15-,16-,18+,20+
    ,22+/m1/s1;
    WHIKSLGSXKIHCA-IGCCMALHSA-N    		 CCC(=C1C(=O)OC(C(C(=O)NC(C(C(C(=O)O1)C)O
    )Cc2cccnc2)NC(=O)c3c(cccn3)O)C)C; CCC(\C
    )=C1/OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccn
    c2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C
    )OC1=O; O=C1OC(C(C(=O)NC(C(O)C(C(=O)O/C1
    =C(/C)CC)C)Cc2cccnc2)NC(=O)c3ncccc3O)C;
    CC/C(=C\1/C(=O)O[C@@H]([C@@H](C(=O)N[C@H
    ]([C@H]([C@H](C(=O)O1)C)O)Cc2cccnc2)NC(=
    O)c3c(cccn3)O)C)/C; CCC(C)=C1OC(=O)[CH](
    C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O
    )c3ncccc3O)[CH](C)OC1=O    		 Pyridomycin
    33763
    PYX
    ZINC000033432453    		 0 C11 H17 N3 O3 S2 InChI=1S/C11H17N3O3S2/c1-
    6-10(15)8(2-12)7(3-14-6)4
    -18-19-5-9(13)11(16)17/h3
    ,9,15H,2,4-5,12-13H2,1H3,
    (H,16,17)/t9-/m0/s1;
    GNMYVMXAEUCEOO-VIFPVBQESA-N    		 Cc1c(c(c(cn1)CSSCC(C(=O)O)N)CN)O; O=C(O)
    C(N)CSSCc1cnc(c(O)c1CN)C; Cc1c(c(c(cn1)C
    SSC[C@@H](C(=O)O)N)CN)O; Cc1ncc(CSSC[C@H
    ](N)C(O)=O)c(CN)c1O; Cc1ncc(CSSC[CH](N)C
    (O)=O)c(CN)c1O    		 S-[S-THIOPYRIDOXAMINYL]CYSTEINE
    33764
    PYY
    ZINC000058638770    		 0 C11 H15 O7 P InChI=1S/C11H15O7P/c12-9-
    8(6-17-19(14,15)16)18-11(
    10(9)13)7-4-2-1-3-5-7/h1-
    5,8-13H,6H2,(H2,14,15,16)
    /t8-,9-,10-,11+/m1/s1;
    UQFRVRKERMOLHL-DBIOUOCHSA-N    		 c1ccc(cc1)C2C(C(C(O2)COP(=O)(O)O)O)O; O=
    P(OCC2OC(c1ccccc1)C(O)C2O)(O)O; c1ccc(cc
    1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O
    )O)O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)
    (O)=O)c2ccccc2; O[C@H]1[C@@H](O)[C@@H](O
    [C@@H]1CO[P](O)(O)=O)c2ccccc2    		 D-RIBOFURANOSYL-BENZENE-5'-MONOPHOSPHATE
    33765
    PYZ
    DB02721
    ZINC000002046962    		 37 C3 H3 I N2 InChI=1S/C3H3IN2/c4-3-1-5
    -6-2-3/h1-2H,(H,5,6);
    LLNQWPTUJJYTTE-UHFFFAOYSA-N    		 Ic1cnnc1; c1c(cn[nH]1)I; Ic1c[nH]nc1 4-IODOPYRAZOLE
    33766
    PZ0    		 1 C22 H22 Cl N O2 InChI=1S/C22H22ClNO2/c1-2
    4-14-17-7-10-21(11-8-17)2
    5-16-19-13-20(23)9-12-22(
    19)26-15-18-5-3-2-4-6-18/
    h2-13,24H,14-16H2,1H3;
    KKMPHNRWOFIHIE-UHFFFAOYSA-N    		 CNCc1ccc(OCc2cc(Cl)ccc2OCc3ccccc3)cc1; C
    NCc1ccc(cc1)OCc2cc(ccc2OCc3ccccc3)Cl    		 1-[4-[(5-chloranyl-2-phenylmethoxy-phenyl)methoxy]phenyl]-N-methyl-methanamine
    33767
    PZ1    		 2 C34 H41 N3 O6 InChI=1S/C34H41N3O6/c1-40
    -33-9-3-2-7-27(33)24-41-1
    9-6-20-42-30-14-11-28(12-
    15-30)37-29(22-35-23-34(3
    7)39)25-43-31-13-10-26-8-
    4-16-36(17-5-18-38)32(26)
    21-31/h2-4,7-16,21,29,32,
    35,38H,5-6,17-20,22-25H2,
    1H3/t29-,32?/m1/s1;
    BSWXEYZBVSQHOV-UYEDPJPISA-N    		 COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=
    O)COC4=CC5C(=CC=CN5CCCO)C=C4; COc1ccccc1
    COCCCOc2ccc(cc2)N3C(CNCC3=O)COC4=CC5C(=C
    C=CN5CCCO)C=C4; O=C5N(c2ccc(OCCCOCc1cccc
    c1OC)cc2)C(COC=4C=CC3=CC=CN(CCCO)C3C=4)C
    NC5; COc1ccccc1COCCCOc2ccc(cc2)N3[CH](CN
    CC3=O)COC4=C[CH]5N(CCCO)C=CC=C5C=C4; COc
    1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)C
    OC4=C[C@H]5N(CCCO)C=CC=C5C=C4    		 (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE
    33768
    PZ2
    CHEMBL459170
    DB08444
    ZINC000040864726    		 1 C20 H14 Br N5 O InChI=1S/C20H14BrN5O/c1-1
    2-6-14(11-22)8-15(7-12)27
    -19-3-2-13(9-17(19)21)10-
    18-16-4-5-23-25-20(16)26-
    24-18/h2-9H,10H2,1H3,(H,2
    4,25,26);
    YYGZQXRLQMFHDH-UHFFFAOYSA-N    		 Cc1cc(cc(c1)Oc2ccc(cc2Br)Cc3c4ccnnc4[nH]
    n3)C#N; N#Cc4cc(Oc1ccc(cc1Br)Cc3nnc2nncc
    c23)cc(c4)C; Cc1cc(Oc2ccc(Cc3n[nH]c4nncc
    c34)cc2Br)cc(c1)C#N    		 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile
    33769
    PZ3
    CHEMBL1738867
    ZINC000095548737    		 1 C41 H39 N5 O7 S InChI=1S/C41H39N5O7S/c1-4
    4-28-42-23-34(44)26-45-25
    -33(20-29-8-11-36(12-9-29
    )53-41(48)43-22-30-6-4-3-
    5-7-30)46(54(49,50)38-16-
    13-35(51-2)14-17-38)24-32
    -21-31(10-18-39(32)45)40-
    19-15-37(27-47)52-40/h3-1
    9,21,23,27-28,33H,20,22,2
    4-26H2,1-2H3,(H,43,48)/t3
    3-/m1/s1;
    GAZNDTRYZUUOKB-MGBGTMOVSA-N    		 COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C
    @H]2Cc4ccc(OC(=O)NCc5ccccc5)cc4)Cc6cncn6
    C)c7oc(C=O)cc7; COc1ccc(cc1)[S](=O)(=O)N
    2Cc3cc(ccc3N(C[CH]2Cc4ccc(OC(=O)NCc5cccc
    c5)cc4)Cc6cncn6C)c7oc(C=O)cc7; O=Cc7oc(c
    1cc4c(cc1)N(Cc2cncn2C)CC(N(S(=O)(=O)c3cc
    c(OC)cc3)C4)Cc6ccc(OC(=O)NCc5ccccc5)cc6)
    cc7; Cn1cncc1CN2CC(N(Cc3c2ccc(c3)c4ccc(o
    4)C=O)S(=O)(=O)c5ccc(cc5)OC)Cc6ccc(cc6)O
    C(=O)NCc7ccccc7; Cn1cncc1CN2C[C@H]([N@@]
    (Cc3c2ccc(c3)c4ccc(o4)C=O)S(=O)(=O)c5ccc
    (cc5)OC)Cc6ccc(cc6)OC(=O)NCc7ccccc7    		 4-({(3R)-7-(5-formylfuran-2-yl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate
    33770
    PZ4    		 2 C11 H9 F N6 InChI=1S/C11H9FN6/c1-13-1
    1-8(12)4-16-10(18-11)7-3-
    15-9-6(7)2-14-5-17-9/h2-5
    H,1H3,(H,13,16,18)(H,14,1
    5,17);
    VCAWVIOIVGOEIB-UHFFFAOYSA-N    		 CNc1nc(ncc1F)c2c[nH]c3ncncc23; CNc1c(cnc
    (n1)c2c[nH]c3c2cncn3)F; CNc3nc(c2cnc1c2c
    ncn1)ncc3F    		 5-fluoro-N-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
    33771
    PZ5
    ZINC000263621177    		 1 C26 H26 N3 InChI=1S/C26H25N3/c1-2-3-
    4-5-9-16-29-25-18-21(28)1
    3-15-23(25)22-14-12-20(27
    )17-24(22)26(29)19-10-7-6
    -8-11-19/h1,6-8,10-15,17-
    18,28H,3-5,9,16,27H2/p+1;
    WJXZOVZRCNSPKF-UHFFFAOYSA-O    		 Nc1ccc2c3ccc(N)cc3[n+](CCCCCC#C)c(c4cccc
    c4)c2c1; C#CCCCCC[n+]1c2cc(ccc2c3ccc(cc3
    c1c4ccccc4)N)N    		 5-hept-6-ynyl-6-phenyl-phenanthridin-5-ium-3,8-diamine
    33772
    PZ6    		 1 C20 H18 Cl N3 O2 InChI=1S/C20H18ClN3O2/c21
    -14-5-6-18-16(9-14)20(12-
    22,7-8-26-18)19(25)24-17-
    11-23-10-13-3-1-2-4-15(13
    )17/h1-6,9-11H,7-8,12,22H
    2,(H,24,25)/t20-/m1/s1;
    ILSGMAUMNXSNQB-HXUWFJFHSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)C
    l)CN; Clc1ccc2OCCC(CN)(c2c1)C(=O)Nc1cncc
    2ccccc21; c1ccc2c(c1)cncc2NC(=O)[C@]3(CC
    Oc4c3cc(cc4)Cl)CN; NC[C]1(CCOc2ccc(Cl)cc
    12)C(=O)Nc3cncc4ccccc34; NC[C@@]1(CCOc2c
    cc(Cl)cc12)C(=O)Nc3cncc4ccccc34    		 (4S)-4-(aminomethyl)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33773
    PZ7    		 2 C28 H36 F3 N8 O14 P2 InChI=1S/C28H35F3N8O14P2/
    c1-14(36(2)27(44)33-11-28
    (29,30)31)15-3-6-37(7-4-1
    5)25-21(42)19(40)16(51-25
    )9-49-54(45,46)53-55(47,4
    8)50-10-17-20(41)22(43)26
    (52-17)39-13-34-18-23-32-
    5-8-38(23)12-35-24(18)39/
    h3-8,12-14,16-17,19-22,25
    -26,40-43H,9-11H2,1-2H3,(
    H2-,33,44,45,46,47,48)/p+
    1/t14-,16+,17+,19+,20+,21
    +,22+,25+,26+/m0/s1;
    HWZJNOWKRSQFHS-SCQTVLMASA-O    		 C[CH](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)[
    CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3
    O[CH]([CH](O)[CH]3O)n4cnc5c6nccn6cnc45)[
    CH](O)[CH]2O; C[C@@H](c1cc[n+](cc1)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)
    (O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5
    c4ncn6c5ncc6)O)O)O)O)N(C)C(=O)NCC(F)(F)F
    ; C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc
    1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c6n
    ccn6cnc45)[C@@H](O)[C@H]2O; CC(c1cc[n+](
    cc1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(
    C(C(O3)n4cnc5c4ncn6c5ncc6)O)O)O)O)N(C)C(
    =O)NCC(F)(F)F; FC(F)(F)CNC(=O)N(C)C(C)c1
    cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2O
    C(n3cnc4c3ncn3ccnc43)C(O)C2O)C(O)C1O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    33774
    PZ8
    CHEMBL4645532
    ZINC000019949328    		 1 C13 H12 Cl N O2 InChI=1S/C13H12ClNO2/c1-8
    -6-12(13(16)17)9(2)15(8)1
    1-5-3-4-10(14)7-11/h3-7H,
    1-2H3,(H,16,17);
    SNPBYQCWMKALIT-UHFFFAOYSA-N    		 Cc1cc(C(O)=O)c(C)n1c2cccc(Cl)c2; Cc1cc(c
    (n1c2cccc(c2)Cl)C)C(=O)O    		 1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid
    33775
    PZA
    CHEMBL614
    DB00339
    ZINC000000002005    		 12 C5 H5 N3 O InChI=1S/C5H5N3O/c6-5(9)4
    -3-7-1-2-8-4/h1-3H,(H2,6,
    9);
    IPEHBUMCGVEMRF-UHFFFAOYSA-N    		 c1cnc(cn1)C(=O)N; O=C(N)c1nccnc1; NC(=O)
    c1cnccn1    		 PYRAZINE-2-CARBOXAMIDE;
    Pyrazinamide
    33776
    PZB
    ZINC000004693272    		 1 C15 H12 N2 O3 InChI=1S/C15H12N2O3/c18-1
    0-6-7-12(13(19)8-10)15-14
    (9-16-17-15)20-11-4-2-1-3
    -5-11/h1-9,18-19H,(H,16,1
    7);
    WUNNLMRNOJZGQB-UHFFFAOYSA-N    		 Oc1ccc(c(O)c1)c2n[nH]cc2Oc3ccccc3; Oc3cc
    (O)c(c2nncc2Oc1ccccc1)cc3; c1ccc(cc1)Oc2
    c[nH]nc2c3ccc(cc3O)O    		 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol
    33777
    PZC    		 2 C27 H50 N6 O11 InChI=1S/C27H50N6O11/c1-1
    3(35)32-16-5-4-14(11-31-8
    -9-34)42-25(16)43-21-15(2
    9)10-17(33-24(39)18(36)6-
    7-28)22(19(21)37)44-26-20
    (38)23(30-3)27(2,40)12-41
    -26/h4,15-23,25-26,30-31,
    34,36-38,40H,5-12,28-29H2
    ,1-3H3,(H,32,35)(H,33,39)
    /t15-,16+,17+,18-,19-,20+
    ,21+,22-,23+,25+,26+,27-/
    m0/s1;
    PALSFHNAOHBRHX-ARRQPEMVSA-N    		 CC(=O)NC1CC=C(OC1OC2C(CC(C(C2O)OC3C(C(C(
    CO3)(C)O)NC)O)NC(=O)C(CCN)O)N)CNCCO; CN[
    CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)
    [CH](O[CH]3OC(=CC[CH]3NC(C)=O)CNCCO)[CH]
    (N)C[CH]2NC(=O)[CH](O)CCN; CNC1C(COC(C1O
    )OC3C(O)C(OC2C(CC=C(CNCCO)O2)NC(C)=O)C(N
    )CC3NC(=O)C(CCN)O)(C)O; CC(=O)N[C@@H]1CC
    =C(O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([
    C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C
    )O)NC)O)NC(=O)[C@H](CCN)O)N)CNCCO; CN[C@
    @H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[
    C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3NC(C)=O
    )CNCCO)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CC
    N    		 (2S)-N-[(1R,2S,3S,4R,5S)-4-{[(2S,3R)-3-(acetylamino)-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-5-amino-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide;
    acetylated-plazomicin
    33778
    PZD
    ZINC000058638836    		 0 C24 H22 N2 O3 InChI=1S/C24H22N2O3/c1-28
    -22-11-20-21(12-23(22)29-
    2)25-13-19-10-18(14-26(19
    )24(20)27)17-8-7-15-5-3-4
    -6-16(15)9-17/h3-9,11-12,
    14,19,25H,10,13H2,1-2H3/t
    19-/m0/s1;
    QCHVNYAXOGUSSL-IBGZPJMESA-N    		 O=C2c1c(cc(OC)c(OC)c1)NCC5N2C=C(c4cc3ccc
    cc3cc4)C5; COc1cc2c(cc1OC)NCC3CC(=CN3C2=
    O)c4ccc5ccccc5c4; COc1cc2NC[CH]3CC(=CN3C
    (=O)c2cc1OC)c4ccc5ccccc5c4; COc1cc2NC[C@
    @H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4;
    COc1cc2c(cc1OC)NC[C@@H]3CC(=CN3C2=O)c4cc
    c5ccccc5c4    		 (11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one
    33779
    PZE
    CHEMBL1412
    DB00592
    ZINC000005850277    		 3 C4 H10 N2 InChI=1S/C4H10N2/c1-2-6-4
    -3-5-1/h5-6H,1-4H2;
    GLUUGHFHXGJENI-UHFFFAOYSA-N    		 C1CNCCN1; N1CCNCC1 piperazine
    33780
    PZF
    CHEMBL237786
    DB08445
    ZINC000028823849    		 2 C20 H18 F3 N5 O InChI=1S/C20H18F3N5O/c1-2
    9-20-3-2-11(7-25-20)18-6-
    19(27-10-26-18)28-8-13(17
    (24)9-28)12-4-15(22)16(23
    )5-14(12)21/h2-7,10,13,17
    H,8-9,24H2,1H3/t13-,17+/m
    1/s1;
    IFKWHPAWYJARQJ-DYVFJYSZSA-N    		 COc1ccc(cn1)c2cc(ncn2)N3C[C@@H]([C@H](C3
    )N)c4cc(c(cc4F)F)F; COc1ccc(cn1)c2cc(ncn
    2)N3CC(C(C3)N)c4cc(c(cc4F)F)F; COc1ccc(c
    n1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4cc(F)
    c(F)cc4F; Fc1cc(c(F)cc1F)C4CN(c3ncnc(c2c
    cc(OC)nc2)c3)CC4N; COc1ccc(cn1)c2cc(ncn2
    )N3C[CH](N)[CH](C3)c4cc(F)c(F)cc4F    		 (3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
    33781
    PZG
    ZINC000584905660    		 0 C14 H18 N7 O7 P InChI=1S/C14H18N7O7P/c1-5
    -7(2-17-20-5)29(25,26)27-
    3-6-9(22)10(23)13(28-6)21
    -4-16-8-11(21)18-14(15)19
    -12(8)24/h2,4,6,9-10,13,2
    2-23H,3H2,1H3,(H,17,20)(H
    ,25,26)(H3,15,18,19,24)/t
    6-,9-,10-,13-/m1/s1;
    KSGRBDIXLOOOHG-ZRFIDHNTSA-N    		 Cc1n[nH]cc1[P](O)(=O)OC[C@H]2O[C@H]([C@H
    ](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N; Cc1c
    (c[nH]n1)P(=O)(O)OC[C@@H]2[C@H]([C@H]([C
    @@H](O2)n3cnc4c3N=C(NC4=O)N)O)O; Cc1n[nH
    ]cc1[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O
    )n3cnc4C(=O)NC(=Nc34)N; Cc1c(c[nH]n1)P(=
    O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)
    O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-(3-methyl-1~{H}-pyrazol-4-yl)phosphinic acid
    33782
    PZH
    CHEMBL138621
    ZINC000000404752    		 4 C7 H8 Br N InChI=1S/C7H8BrN/c8-7-3-1
    -6(5-9)2-4-7/h1-4H,5,9H2;
    XRNVSPDQTPVECU-UHFFFAOYSA-N    		 Brc1ccc(cc1)CN; NCc1ccc(Br)cc1; c1cc(ccc
    1CN)Br    		 1-(4-BROMOPHENYL)METHANAMINE;
    4-BROMOBENZYLAMINE
    33783
    PZI
    CHEMBL36715
    DB09210
    ZINC000003812874    		 17 C6 H10 N2 O2 InChI=1S/C6H10N2O2/c7-5(9
    )4-8-3-1-2-6(8)10/h1-4H2,
    (H2,7,9);
    GMZVRMREEHBGGF-UHFFFAOYSA-N    		 C1CC(=O)N(C1)CC(=O)N; NC(=O)CN1CCCC1=O 2-(2-oxopyrrolidin-1-yl)acetamide
    33784
    PZJ
    CHEMBL4533934
    ZINC000032743327    		 7 C14 H19 Cl N2 O3 S InChI=1S/C14H19ClN2O3S/c1
    5-11-3-1-2-4-12(11)16-5-7
    -17(8-6-16)13-9-21(19,20)
    10-14(13)18/h1-4,13-14,18
    H,5-10H2/t13-,14-/m0/s1;
    CRYVRLLTCKZRFB-KBPBESRZSA-N    		 C1(CS(CC1N3CCN(c2c(cccc2)Cl)CC3)(=O)=O)O
    ; O[CH]1C[S](=O)(=O)C[CH]1N2CCN(CC2)c3cc
    ccc3Cl; c1ccc(c(c1)N2CCN(CC2)C3CS(=O)(=O
    )CC3O)Cl; c1ccc(c(c1)N2CCN(CC2)[C@H]3CS(
    =O)(=O)C[C@@H]3O)Cl; O[C@H]1C[S](=O)(=O)
    C[C@@H]1N2CCN(CC2)c3ccccc3Cl    		 (3R,4R)-4-[4-(2-Chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
    33785
    PZK    		 1 C15 H11 F N6 InChI=1S/C15H11FN6/c16-12
    -3-1-2-10(4-12)7-22-8-11(
    6-21-22)14-13(5-17)15(18)
    20-9-19-14/h1-4,6,8-9H,7H
    2,(H2,18,19,20);
    VYNWCICHANBKCE-UHFFFAOYSA-N    		 c1cc(cc(c1)F)Cn2cc(cn2)c3c(c(ncn3)N)C#N;
    Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N    		 4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
    33786
    PZL
    CHEMBL456649
    DB08446
    ZINC000033360191    		 1 C19 H10 Br Cl F N5 O InChI=1S/C19H10BrClFN5O/c
    20-15-2-1-11(7-16-14-3-4-
    24-26-19(14)27-25-16)17(2
    2)18(15)28-13-6-10(9-23)5
    -12(21)8-13/h1-6,8H,7H2,(
    H,25,26,27);
    OHQMEDBYNUAVNE-UHFFFAOYSA-N    		 Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc4cc(Cl
    )cc(c4)C#N; N#Cc4cc(Oc1c(Br)ccc(c1F)Cc3n
    nc2nnccc23)cc(Cl)c4; c1cc(c(c(c1Cc2c3ccn
    nc3[nH]n2)F)Oc4cc(cc(c4)Cl)C#N)Br    		 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
    33787
    PZM
    CHEMBL12720
    ZINC000000157596    		 4 C8 H11 N O InChI=1S/C8H11NO/c1-10-8-
    4-2-7(6-9)3-5-8/h2-5H,6,9
    H2,1H3;
    IDPURXSQCKYKIJ-UHFFFAOYSA-N    		 COc1ccc(cc1)CN; O(c1ccc(cc1)CN)C; COc1cc
    c(CN)cc1    		 1-(4-METHOXYPHENYL)METHANAMINE;
    P-METHOXYBENZYLAMINE
    33788
    PZN    		 4 C28 H44 N7 O6 InChI=1S/C28H45N7O6/c1-8-
    10-11-12-13-34(7)16-22(36
    )19(14-24(37)38)30-26(39)
    21(9-2)35-17-23(28(4,5)6)
    31-25(27(35)40)29-15-20-1
    8(3)32-41-33-20/h17,19,21
    H,8-16H2,1-7H3,(H,29,31)(
    H,30,39)(H,37,38)/p-1/t19
    -,21-/m0/s1;
    XIMITGPWYYFUQF-FPOVZHCZSA-M    		 CCCCCCN(C)CC(=O)C(CC(=O)[O-])NC(=O)C(CC)
    N1C=C(N=C(C1=O)NCc2c(non2)C)C(C)(C)C; CC
    CCCCN(C)CC(=O)[CH](CC([O-])=O)NC(=O)[CH]
    (CC)N1C=C(N=C(NCc2nonc2C)C1=O)C(C)(C)C;
    [O-]C(=O)CC(C(=O)CN(CCCCCC)C)NC(=O)C(N1C
    (=O)C(=NC(=C1)C(C)(C)C)NCc2nonc2C)CC; CC
    CCCCN(C)CC(=O)[C@H](CC([O-])=O)NC(=O)[C@
    H](CC)N1C=C(N=C(NCc2nonc2C)C1=O)C(C)(C)C
    ; CCCCCC[N@](C)CC(=O)[C@H](CC(=O)[O-])NC
    (=O)[C@H](CC)N1C=C(N=C(C1=O)NCc2c(non2)C
    )C(C)(C)C    		 3-(2-{5-TERT-BUTYL-3-[(4-METHYL-FURAZAN-3-YLMETHYL)-AMINO]-2-OXO-2H-PYRAZIN-1-YL}-BUTYRYLAMINO)-5-(HEXYL-METHYL-AMINO)-4-OXO-PENTANOIC ACID ANION
    33789
    PZO
    CHEMBL15967
    DB02757
    ZINC000000895257    		 13 C3 H4 N2 InChI=1S/C3H4N2/c1-2-4-5-
    3-1/h1-3H,(H,4,5);
    WTKZEGDFNFYCGP-UHFFFAOYSA-N    		 n1cccn1; [nH]1cccn1; c1c[nH]nc1 PYRAZOLE
    33790
    PZP    		 1 C8 H11 N2 O5 P InChI=1S/C8H11N2O5P/c1-5-
    8(11)7(2-9)6(3-10-5)4-15-
    16(12,13)14/h2-3,9,11H,4H
    2,1H3,(H2,12,13,14)/b9-2+;
    CLOXDHRIVOURLQ-XNWCZRBMSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=N)O; O=P(O)(O
    )OCc1cnc(c(O)c1C=[N@H])C; Cc1ncc(CO[P](O
    )(O)=O)c(C=N)c1O; [H]/N=C/c1c(cnc(c1O)C)
    COP(=O)(O)O    		 [5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate;
    pyridoximine-5'-phosphate
    33791
    PZQ
    CHEMBL1235551
    DB11749
    ZINC000000000655    		 1 C19 H24 N2 O2 InChI=1S/C19H24N2O2/c22-1
    8-13-20(19(23)15-7-2-1-3-
    8-15)12-17-16-9-5-4-6-14(
    16)10-11-21(17)18/h4-6,9,
    15,17H,1-3,7-8,10-13H2/t1
    7-/m0/s1;
    FSVJFNAIGNNGKK-KRWDZBQOSA-N    		 O=C1CN(C[C@@H]2N1CCc3ccccc23)C(=O)C4CCCC
    C4; O=C1CN(C[CH]2N1CCc3ccccc23)C(=O)C4CC
    CCC4; c1ccc2c(c1)CCN3[C@H]2CN(CC3=O)C(=O
    )C4CCCCC4; c1ccc2c(c1)CCN3C2CN(CC3=O)C(=
    O)C4CCCCC4; O=C4N2CCc1c(cccc1)C2CN(C(=O)
    C3CCCCC3)C4    		 PRAZIQUANTEL
    33792
    PZR
    ZINC000058041726    		 0 C6 H5 N3 InChI=1S/C6H5N3/c1-2-7-3-
    5-4-8-9-6(1)5/h1-4H,(H,8,
    9);
    WCXFPLXZZSWROM-UHFFFAOYSA-N    		 [nH]1ncc2cnccc12; n1ccc2c(c1)cnn2; c1cnc
    c2c1[nH]nc2    		 1H-pyrazolo[4,3-c]pyridine
    33793
    PZS
    ZINC000584905664    		 1 C22 H25 N O6 InChI=1S/C22H25NO6/c1-4-5
    -6-10-13-16-14(2)17(24)21
    (29-16)19(26)22(28-3,23-2
    0(21)27)18(25)15-11-8-7-9
    -12-15/h7-13,19,26H,4-6H2
    ,1-3H3,(H,23,27)/b13-10+/
    t19-,21-,22-/m1/s1;
    WDHGEYIVJHPIOB-HVQJOPHCSA-N    		 CCCCC=CC1=C(C)C(=O)[C]2(O1)[CH](O)[C](NC
    2=O)(OC)C(=O)c3ccccc3; CCCC/C=C/C1=C(C(=
    O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)c3cc
    ccc3)OC)O)C; CCCC\C=C\C1=C(C)C(=O)[C@@]2
    (O1)[C@@H](O)[C@](NC2=O)(OC)C(=O)c3ccccc
    3; CCCCC=CC1=C(C(=O)C2(O1)C(C(NC2=O)(C(=
    O)c3ccccc3)OC)O)C    		 (5~{S},8~{S},9~{R})-2-[(~{E})-hex-1-enyl]-8-methoxy-3-methyl-9-oxidanyl-8-(phenylcarbonyl)-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
    33794
    PZU    		 0 C6 H12 O4 InChI=1S/C6H12O4/c1-3-4(7
    )2-5(8)6(9)10-3/h3-9H,2H2
    ,1H3/t3-,4+,5-,6+/m1/s1;
    KYPWIZMAJMNPMJ-MOJAZDJTSA-N    		 CC1C(CC(C(O1)O)O)O; C[C@H]1O[C@H](O)[C@H
    ](O)C[C@@H]1O; C[CH]1O[CH](O)[CH](O)C[CH
    ]1O; OC1C(OC(O)C(O)C1)C; C[C@@H]1[C@H](C
    [C@H]([C@H](O1)O)O)O    		 alpha-D-Paratopyranose;
    alpha-D-Paratose;
    3,6-dideoxy-alpha-D-ribo-hexopyranose;
    3,6-dideoxy-alpha-D-glucopyranose;
    3,6-dideoxy-alpha-D-allopyranose;
    3-deoxy-alpha-D-quinovopyranose;
    D-Paratose;
    Paratose
    33795
    PZV
    CHEMBL4470644
    ZINC000058290514    		 8 C16 H15 F N2 O3 S InChI=1S/C16H15FN2O3S/c1-
    18-23(21,22)12-6-7-15-11(
    10-12)8-9-19(15)16(20)13-
    4-2-3-5-14(13)17/h2-7,10,
    18H,8-9H2,1H3;
    MLAUXXOCJYXBIG-UHFFFAOYSA-N    		 c2cc(S(NC)(=O)=O)cc3CCN(C(c1ccccc1F)=O)c
    23; CN[S](=O)(=O)c1ccc2N(CCc2c1)C(=O)c3c
    cccc3F; CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c
    3ccccc3F    		 1-(2-fluorobenzene-1-carbonyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide
    33796
    PZW
    CHEMBL3356470
    ZINC000098209327    		 2 C15 H19 N5 O2 InChI=1S/C15H19N5O2/c1-8-
    3-13-12(4-11(8)17-10-5-16
    -6-10)20-9(2)15(21)19-18-
    14(20)7-22-13/h3-4,9-10,1
    6-17H,5-7H2,1-2H3,(H,19,2
    1)/t9-/m1/s1;
    YWULJUISHNTGOC-SECBINFHSA-N    		 C[CH]1N2C(=NNC1=O)COc3cc(C)c(NC4CNC4)cc2
    3; Cc1cc2c(cc1NC3CNC3)N4C(C(=O)NN=C4CO2)
    C; Cc1cc2c(cc1NC3CNC3)N4[C@@H](C(=O)NN=C
    4CO2)C; C[C@H]1N2C(=NNC1=O)COc3cc(C)c(NC
    4CNC4)cc23; O=C4NN=C1N(c3c(OC1)cc(c(NC2C
    NC2)c3)C)C4C    		 (1R)-9-(azetidin-3-ylamino)-1,8-dimethyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
    33797
    PZX
    ZINC000048764436    		 1 C11 H11 N3 O2 InChI=1S/C11H11N3O2/c1-8-
    5-10(14-13-8)11(15)16-7-9
    -3-2-4-12-6-9/h2-6H,7H2,1
    H3,(H,13,14);
    VPQUTEUTVVBFOS-UHFFFAOYSA-N    		 Cc1cc(n[nH]1)C(=O)OCc2cccnc2; Cc1[nH]nc(
    c1)C(=O)OCc2cccnc2; O=C(OCc1cccnc1)c2nnc
    (c2)C    		 pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate
    33798
    PZY
    CHEMBL4576854    		 3 C30 H37 N3 O4 S2 InChI=1S/C30H37N3O4S2/c1-
    30(2,3)25-11-9-24(10-12-2
    5)22-32-16-18-33(19-17-32
    )39(36,37)31-28-14-13-26(
    21-27(28)29(34)35)38-20-1
    5-23-7-5-4-6-8-23/h4-14,2
    1,31H,15-20,22H2,1-3H3,(H
    ,34,35);
    WIWNZUYJVZDDEH-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)CN2CCN(CC2)S(=O)(=O)Nc
    3ccc(cc3C(=O)O)SCCc4ccccc4; CC(C)(C)c1cc
    c(CN2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCc4cccc
    c4)cc3C(O)=O)cc1; N(c1ccc(cc1C(O)=O)SCCc
    2ccccc2)S(N4CCN(Cc3ccc(cc3)C(C)(C)C)CC4)
    (=O)=O    		 2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
    33799
    PZZ
    DB08447
    ZINC000016052442    		 3 C14 H20 N2 O InChI=1S/C14H20N2O/c1-16(
    2)10-12-9-15-14-11(6-4-8-
    17)5-3-7-13(12)14/h3,5,7,
    9,15,17H,4,6,8,10H2,1-2H3;
    KKQDXWHOFSMCSA-UHFFFAOYSA-N    		 CN(C)Cc1c[nH]c2c1cccc2CCCO; CN(C)Cc1c[nH
    ]c2c(CCCO)cccc12; OCCCc1cccc2c1ncc2CN(C)
    C    		 3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL
    33800
    Q00
    ZINC000098209328    		 0 C19 H24 N2 O2 InChI=1S/C19H24N2O2/c20-1
    7(13-15-7-3-1-4-8-15)11-1
    2-21-18(19(22)23)14-16-9-
    5-2-6-10-16/h1-10,17-18,2
    1H,11-14,20H2,(H,22,23)/t
    17-,18+/m1/s1;
    SVTKCQQHQNLSOX-MSOLQXFVSA-N    		 c1ccc(cc1)CC(CCNC(Cc2ccccc2)C(=O)O)N; N[
    CH](CCN[CH](Cc1ccccc1)C(O)=O)Cc2ccccc2;
    c1ccc(cc1)C[C@@H](CCN[C@@H](Cc2ccccc2)C(
    =O)O)N; N[C@H](CCN[C@@H](Cc1ccccc1)C(O)=
    O)Cc2ccccc2; O=C(O)C(NCCC(N)Cc1ccccc1)Cc
    2ccccc2    		 N-[(3S)-3-amino-4-phenylbutyl]-L-phenylalanine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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