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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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    37601 PTM
    ZINC000033821485    		 0 C10 H14 N O6 P InChI=1S/C10H14NO6P/c1-10
    (11,9(12)13)6-7-2-4-8(5-3
    -7)17-18(14,15)16/h2-5H,6
    ,11H2,1H3,(H,12,13)(H2,14
    ,15,16)/t10-/m0/s1;
    ZXNVWXYLFYKNAE-JTQLQIEISA-N    		 C[C@](Cc1ccc(cc1)OP(=O)(O)O)(C(=O)O)N; C
    [C](N)(Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O; C
    C(Cc1ccc(cc1)OP(=O)(O)O)(C(=O)O)N; O=P(O
    c1ccc(cc1)CC(C(=O)O)(N)C)(O)O; C[C@](N)(
    Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O    		 ALPHA-METHYL-O-PHOSPHOTYROSINE
    37602 PTN 0 H9 N3 Pt InChI=1S/3H3N.Pt/h3*1H3;/
    q;;;+2;
    OMAFVUDQJABSNM-UHFFFAOYSA-N    		 N.N.N.[Pt++]; [NH3][Pt+2]([NH3])[NH3] PLATINUM TRIAMINE ION
    37603 PTO
    CHEMBL1235490
    DB04026
    ZINC000100019971    		 2 C8 H15 N O InChI=1S/C8H15NO/c1-9-6-2
    -3-7(9)5-8(10)4-6/h6-8,10
    H,2-5H2,1H3/t6-,7+,8-;
    CYHOMWAPJJPNMW-RNLVFQAGSA-N    		 CN1[C@H]2CC[C@@H]1CC(O)C2; OC2CC1N(C)C(C
    C1)C2; CN1[CH]2CC[CH]1CC(O)C2; CN1[C@H]2
    CC[C@@H]1CC(C2)O; CN1C2CCC1CC(C2)O    		 PSEUDOTROPINE
    37604 PTP
    CHEMBL1235491
    DB04205    		 0 C10 H16 N2 O11 P2 InChI=1/C10H16N2O11P2/c1-
    5-3-12(10(14)11-9(5)13)8-
    2-6(23-25(18,19)20)7(22-8
    )4-21-24(15,16)17/h3,6-8H
    ,2,4H2,1H3,(H,11,13,14)(H
    2,15,16,17)(H2,18,19,20)/
    t6-,7+,8+/m0/s1/f/h11,15-
    16,18-19H;
    CSNCBOPUCJOHLS-AAFSSDHBDI    		 CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO[P
    ](O)(O)=O)O2)C(=O)NC1=O; O=C1NC(=O)N(C=C
    1C)C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O; CC1
    =CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(
    =O)(O)O; CC1=CN([C@H]2C[C@H](O[P](O)(O)=
    O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O; CC
    1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C
    OP(=O)(O)O)OP(=O)(O)O    		 THYMIDINE-3',5'-DIPHOSPHATE
    37605 PTQ
    ZINC000004282257    		 13 C14 H20 O5 S InChI=1S/C14H20O5S/c15-8-
    10-11(16)12(17)13(18)14(1
    9-10)20-7-6-9-4-2-1-3-5-9
    /h1-5,10-18H,6-8H2/t10-,1
    1+,12+,13-,14+/m1/s1;
    ZNAMMSOYKPMPGC-HTOAHKCRSA-N    		 OC[C@H]1O[C@@H](SCCc2ccccc2)[C@H](O)[C@@
    H](O)[C@H]1O; c1ccc(cc1)CCSC2C(C(C(C(O2)
    CO)O)O)O; OC[CH]1O[CH](SCCc2ccccc2)[CH](
    O)[CH](O)[CH]1O; c1ccc(cc1)CCS[C@H]2[C@@
    H]([C@H]([C@H]([C@H](O2)CO)O)O)O; S(CCc1
    ccccc1)C2OC(C(O)C(O)C2O)CO    		 2-phenylethyl 1-thio-beta-D-galactopyranoside;
    2-Phenylethyl beta-D-thiogalactoside, PETG
    37606 PTR
    CHEMBL286939
    DB01962
    ZINC000001530464    		 13 C9 H12 N O6 P InChI=1S/C9H12NO6P/c10-8(
    9(11)12)5-6-1-3-7(4-2-6)1
    6-17(13,14)15/h1-4,8H,5,1
    0H2,(H,11,12)(H2,13,14,15
    )/t8-/m0/s1;
    DCWXELXMIBXGTH-QMMMGPOBSA-N    		 c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O; N[
    CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O; N[C@
    @H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O; c1cc
    (ccc1CC(C(=O)O)N)OP(=O)(O)O; O=P(Oc1ccc(
    cc1)CC(C(=O)O)N)(O)O    		 O-PHOSPHOTYROSINE;
    PHOSPHONOTYROSINE
    37607 PTS
    CHEMBL475
    ZINC000006932783    		 1 C8 H12 N2 O4 S3 InChI=1S/C8H12N2O4S3/c1-4
    -2-6(9)5-3-7(17(10,13)14)
    15-8(5)16(4,11)12/h3-4,6H
    ,2,9H2,1H3,(H2,10,13,14)/
    t4-,6-/m0/s1;
    HVURBRAECUMAHY-NJGYIYPDSA-N    		 O=S(=O)(c1sc2c(c1)C(N)CC(C)S2(=O)=O)N; C
    [C@H]1C[C@@H](c2cc(sc2S1(=O)=O)S(=O)(=O)
    N)N; C[CH]1C[CH](N)c2cc(sc2[S]1(=O)=O)[S
    ](N)(=O)=O; CC1CC(c2cc(sc2S1(=O)=O)S(=O)
    (=O)N)N; C[C@H]1C[C@H](N)c2cc(sc2[S]1(=O
    )=O)[S](N)(=O)=O    		 (4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE
    37608 PTT 4 C21 H25 Mg N10 O13 P2 S4 W InChI=1S/C11H16N5O6PS2.C1
    0H14N5O6PS2.Mg.H2O.W/c1-2
    0-9-5-8(15-11(12)16-9)14-
    10-4(13-5)7(25)6(24)3(22-
    10)2-21-23(17,18)19;11-10
    -14-7-4(8(16)15-10)12-3-6
    (24)5(23)2(21-9(3)13-7)1-
    20-22(17,18)19;;;/h3-4,10
    ,13,24-25H,2H2,1H3,(H2,17
    ,18,19)(H3,12,14,15,16);2
    -3,9,12,23-24H,1H2,(H2,17
    ,18,19)(H4,11,13,14,15,16
    );;1H2;/q;;+2;;+5/p-7/t3-
    ,4+,10-;2-,3+,9-;;;/m11..
    ./s1;
    OMJGSXGVFAOTGU-BYZPVVMBSA-G    		 COc1c2c(nc(n1)N)N[C@H]3[C@@H](N2)C4=C5[C
    @H](O3)COP(=O)(O[Mg]OP(=O)(OC[C@@H]6C7=C
    ([C@H]8[C@@H](O6)NC9=C(N8)C(=O)NC(=N9)N)
    S[W](S5)(S7)(S4)O)O)O; O=P7(O)OCC2OC8Nc9
    nc(nc(OC)c9NC8C=1S[W]3(SC=12)(SC4=C(S3)C
    (OC5NC=6N=C(N)NC(=O)C=6NC45)COP(=O)(O)O[
    Mg]O7)O)N; COc1c2c(nc(n1)N)NC3C(N2)C4=C5
    C(O3)COP(=O)(O[Mg]OP(=O)(OCC6C7=C(C8C(O6
    )NC9=C(N8)C(=O)NC(=N9)N)S[W](S5)(S7)(S4)
    O)O)O; COc1nc(N)nc2N[CH]3O[CH]4CO[P](O)(
    =O)O[Mg]O[P](O)(=O)OC[CH]5O[CH]6NC7=C(N[
    CH]6C8=C5S[W]9(O)(SC4=C(S9)[CH]3Nc12)S8)
    C(=O)NC(=N7)N; COc1nc(N)nc2N[C@@H]3O[C@@
    H]4CO[P](O)(=O)O[Mg]O[P](O)(=O)OC[C@H]5O
    [C@H]6NC7=C(N[C@H]6C8=C5S[W]9(O)(SC4=C(S
    9)[C@@H]3Nc12)S8)C(=O)NC(=N7)N    		 TUNGSTOPTERIN
    37609 PTU
    CHEMBL451666
    DB03707
    ZINC000006001367    		 4 C9 H12 N2 S InChI=1S/C9H12N2S/c1-2-12
    -9(10)11-8-6-4-3-5-7-8/h3
    -7H,2H2,1H3,(H2,10,11);
    LAXNJIWNBHHMDO-UHFFFAOYSA-N    		 CCSC(N)=Nc1ccccc1; S(\C(=N/c1ccccc1)N)CC
    ; CCSC(=Nc1ccccc1)N    		 2-ETHYL-1-PHENYL-ISOTHIOUREA;
    S-ETHYL-N-PHENYL-ISOTHIOUREA
    37610 PTV
    ZINC000044858596    		 1 C13 H10 N4 O S2 InChI=1S/C13H10N4OS2/c18-
    10(11-2-1-7-19-11)8-20-13
    -15-12(16-17-13)9-3-5-14-
    6-4-9/h1-7H,8H2,(H,15,16,
    17);
    PCHCUBVZNSWLHT-UHFFFAOYSA-N    		 c1cc(sc1)C(=O)CSc2nc([nH]n2)c3ccncc3; O=
    C(CSc1n[nH]c(n1)c2ccncc2)c3sccc3; O=C(c1
    sccc1)CSc3nc(c2ccncc2)nn3    		 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone
    37611 PTW
    ZINC000019318998    		 2 C6 H12 N3 P InChI=1S/C6H12N3P/c1-7-2-
    9-3-8(1)5-10(4-7)6-9/h1-6
    H2;
    FXXRPTKTLVHPAR-UHFFFAOYSA-N    		 N13CN2CN(CP(C1)C2)C3; C1N2CN3CN1CP(C2)C3 1,3,5-triaza-7-phosphatricyclo[3.3.1.1~3,7~]decane;
    1,3,5-Triaza-7-phosphaadamantane
    37612 PTX
    ZINC000038377622    		 2 C7 H11 N4 O5 P S InChI=1S/C7H11N4O5PS/c1-1
    6-11-5(4-2-18-7(8)10-4)6(
    12)9-3-17(13,14)15/h2H,3H
    2,1H3,(H2,8,10)(H,9,12)(H
    2,13,14,15)/b11-5-;
    NUSMEMKZJLGCTR-WZUFQYTHSA-N    		 O=P(O)(O)CNC(=O)C(=N\OC)/c1nc(sc1)N; CO/
    N=C(/c1csc(n1)N)\C(=O)NCP(=O)(O)O; CO\N=
    C(/C(=O)NC[P](O)(O)=O)c1csc(N)n1; CON=C(
    c1csc(n1)N)C(=O)NCP(=O)(O)O; CON=C(C(=O)
    NC[P](O)(O)=O)c1csc(N)n1    		 {[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ETHANOYL]AMINO}METHYLPHOSPHONIC ACID
    37613 PTY
    ZINC000024540325    		 14 C40 H80 N O8 P InChI=1S/C40H80NO8P/c1-3-
    5-7-9-11-13-15-17-18-19-2
    0-21-23-25-27-29-31-33-40
    (43)49-38(37-48-50(44,45)
    47-35-34-41)36-46-39(42)3
    2-30-28-26-24-22-16-14-12
    -10-8-6-4-2/h38H,3-37,41H
    2,1-2H3,(H,44,45)/t38-/m1
    /s1;
    NJGIRBISCGPRPF-KXQOOQHDSA-N    		 CCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCC
    CCCCCCCCCCC)CO[P](O)(=O)OCCN; CCCCCCCCCC
    CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC
    CC)CO[P@](O)(=O)OCCN; O=C(OCC(OC(=O)CCCC
    CCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCC
    CCCCC; CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O
    )CCCCCCCCCCCCCC)COP(=O)(O)OCCN; CCCCCCCC
    CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC
    CCCC)CO[P@@](=O)(O)OCCN    		 PHOSPHATIDYLETHANOLAMINE
    37614 PTZ
    CHEMBL172066
    ZINC000095082477    		 7 C10 H10 N2 S InChI=1S/C10H10N2S/c1-7-9
    (12-10(11)13-7)8-5-3-2-4-
    6-8/h2-6H,1H3,(H2,11,12);
    HTXQOROHFFYFMC-UHFFFAOYSA-N    		 n2c(c1ccccc1)c(sc2N)C; Cc1sc(N)nc1c2cccc
    c2; Cc1c(nc(s1)N)c2ccccc2    		 5-methyl-4-phenyl-1,3-thiazol-2-amine;
    2-Amino-5-methyl-4-phenylthiazole
    37615 PU
    ZINC000058661157    		 0 C22 H30 N7 O8 P InChI=1S/C22H30N7O8P/c1-2
    8(2)19-17-20(24-10-23-19)
    29(11-25-17)22-18(31)16(1
    5(9-30)37-22)26-21(32)14(
    27-38(33,34)35)8-12-4-6-1
    3(36-3)7-5-12/h4-7,10-11,
    14-16,18,22,30-31H,8-9H2,
    1-3H3,(H,26,32)(H3,27,33,
    34,35)/t14-,15+,16+,18+,2
    2+/m0/s1;
    FHDMBNGCWMYGNF-NVWDDTSBSA-N    		 CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)CO)NC(=O)[C@H](Cc4ccc(cc4)OC)
    NP(=O)(O)O)O; COc1ccc(C[C@H](N[P](O)(O)=
    O)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO
    )n3cnc4c(ncnc34)N(C)C)cc1; CN(C)c1c2c(nc
    n1)n(cn2)C3C(C(C(O3)CO)NC(=O)C(Cc4ccc(cc
    4)OC)NP(=O)(O)O)O; O=P(O)(O)NC(C(=O)NC3C
    (OC(n2cnc1c2ncnc1N(C)C)C3O)CO)Cc4ccc(OC)
    cc4; COc1ccc(C[CH](N[P](O)(O)=O)C(=O)N[C
    H]2[CH](O)[CH](O[CH]2CO)n3cnc4c(ncnc34)N
    (C)C)cc1    		 PUROMYCIN-N-AMINOPHOSPHONIC ACID
    37616 PU0
    CHEMBL326651
    DB04054
    ZINC000006380071    		 1 C18 H22 F N5 O2 InChI=1S/C18H22FN5O2/c1-4
    -5-8-24-14(21-15-16(20)22
    -18(19)23-17(15)24)10-11-
    9-12(25-2)6-7-13(11)26-3/
    h6-7,9H,4-5,8,10H2,1-3H3,
    (H2,20,22,23);
    PASRTKOWXJDFFV-UHFFFAOYSA-N    		 CCCCn1c(Cc2cc(OC)ccc2OC)nc3c(N)nc(F)nc13
    ; Fc1nc(c2nc(n(c2n1)CCCC)Cc3cc(OC)ccc3OC
    )N; CCCCn1c(nc2c1nc(nc2N)F)Cc3cc(ccc3OC)
    OC    		 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE
    37617 PU1
    CHEMBL112953
    DB02550
    ZINC000001552694    		 2 C20 H21 Cl F N5 O3 InChI=1S/C20H21ClFN5O3/c1
    -5-6-7-8-27-13(24-15-18(2
    3)25-20(22)26-19(15)27)10
    -11-9-12(28-2)16(29-3)17(
    30-4)14(11)21/h1,9H,6-8,1
    0H2,2-4H3,(H2,23,25,26);
    KCIOVTSUEXGUFJ-UHFFFAOYSA-N    		 Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(nc(F)nc2n3
    CCCC#C)N; COc1cc(Cc2nc3c(N)nc(F)nc3n2CCC
    C#C)c(Cl)c(OC)c1OC; COc1cc(c(c(c1OC)OC)C
    l)Cc2nc3c(nc(nc3n2CCCC#C)F)N    		 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE
    37618 PU2
    CHEMBL324951
    DB03093
    ZINC000003833893    		 1 C14 H14 F N5 O2 InChI=1S/C14H14FN5O2/c1-2
    1-8-3-4-9(22-2)7(5-8)6-10
    -17-11-12(16)19-14(15)20-
    13(11)18-10/h3-5H,6H2,1-2
    H3,(H3,16,17,18,19,20);
    MWHAHELTVGJGFJ-UHFFFAOYSA-N    		 COc1ccc(OC)c(Cc2[nH]c3c(N)nc(F)nc3n2)c1;
    COc1ccc(c(c1)Cc2[nH]c3c(nc(nc3n2)F)N)OC
    ; Fc2nc1nc(nc1c(n2)N)Cc3cc(OC)ccc3OC    		 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE
    37619 PU3
    CHEMBL113690
    DB02754
    ZINC000003832013    		 2 C19 H25 N5 O3 InChI=1S/C19H25N5O3/c1-5-
    6-7-24-15(23-16-18(20)21-
    11-22-19(16)24)10-12-8-13
    (25-2)17(27-4)14(9-12)26-
    3/h8-9,11H,5-7,10H2,1-4H3
    ,(H2,20,21,22);
    TUOSCZDRWRYPRS-UHFFFAOYSA-N    		 CCCCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)O
    C; CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)
    ncnc13; n1c(c2nc(n(c2nc1)CCCC)Cc3cc(OC)c
    (OC)c(OC)c3)N    		 9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE
    37620 PU4
    CHEMBL112834
    DB03899    		 1 C17 H21 N5 O InChI=1S/C17H21N5O/c1-3-4
    -9-22-14(10-12-5-7-13(23-
    2)8-6-12)21-15-16(18)19-1
    1-20-17(15)22/h5-8,11H,3-
    4,9-10H2,1-2H3,(H2,18,19,
    20);
    NVYATAJRTRFKSW-UHFFFAOYSA-N    		 CCCCn1c(Cc2ccc(OC)cc2)nc3c(N)ncnc13; n1c
    (c2nc(n(c2nc1)CCCC)Cc3ccc(OC)cc3)N; CCCC
    n1c(nc2c1ncnc2N)Cc3ccc(cc3)OC    		 9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE
    37621 PU5
    CHEMBL109612
    DB03809
    ZINC000012503928    		 1 C17 H21 N5 O InChI=1S/C17H21N5O/c1-3-4
    -8-22-14(10-12-6-5-7-13(9
    -12)23-2)21-15-16(18)19-1
    1-20-17(15)22/h5-7,9,11H,
    3-4,8,10H2,1-2H3,(H2,18,1
    9,20);
    BWLWUGBHOXIUBP-UHFFFAOYSA-N    		 CCCCn1c(Cc2cccc(OC)c2)nc3c(N)ncnc13; CCC
    Cn1c(nc2c1ncnc2N)Cc3cccc(c3)OC; n1c(c2nc
    (n(c2nc1)CCCC)Cc3cccc(OC)c3)N    		 9-BUTYL-8-(3-METHOXYBENZYL)-9H-PURIN-6-AMINE
    37622 PU6
    CHEMBL326564
    DB08436
    ZINC000003832017    		 1 C17 H19 N5 O2 InChI=1S/C17H19N5O2/c1-2-
    3-6-22-14(21-15-16(18)19-
    9-20-17(15)22)8-11-4-5-12
    -13(7-11)24-10-23-12/h4-5
    ,7,9H,2-3,6,8,10H2,1H3,(H
    2,18,19,20);
    JCDXXNIRWRRGBX-UHFFFAOYSA-N    		 CCCCn1c(nc2c1ncnc2N)Cc3ccc4c(c3)OCO4; O1
    c2ccc(cc2OC1)Cc3nc4c(ncnc4n3CCCC)N; CCCC
    n1c(Cc2ccc3OCOc3c2)nc4c(N)ncnc14    		 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-
    37623 PU7
    CHEMBL113194
    DB02359
    ZINC000003832018    		 1 C18 H23 N5 O2 InChI=1S/C18H23N5O2/c1-4-
    5-8-23-15(22-16-17(19)20-
    11-21-18(16)23)10-12-9-13
    (24-2)6-7-14(12)25-3/h6-7
    ,9,11H,4-5,8,10H2,1-3H3,(
    H2,19,20,21);
    PPFZLLAIQRZNJE-UHFFFAOYSA-N    		 CCCCn1c(nc2c1ncnc2N)Cc3cc(ccc3OC)OC; n1c
    (c2nc(n(c2nc1)CCCC)Cc3cc(OC)ccc3OC)N; CC
    CCn1c(Cc2cc(OC)ccc2OC)nc3c(N)ncnc13    		 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE
    37624 PU8
    CHEMBL112896
    DB03504
    ZINC000003832020    		 1 C19 H24 Cl N5 O3 InChI=1S/C19H24ClN5O3/c1-
    5-6-7-25-13(24-15-18(21)2
    2-10-23-19(15)25)9-11-8-1
    2(26-2)16(27-3)17(28-4)14
    (11)20/h8,10H,5-7,9H2,1-4
    H3,(H2,21,22,23);
    IVPCTHKPOPQMSX-UHFFFAOYSA-N    		 Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(ncnc2n3CCC
    C)N; CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc3
    c(N)ncnc13; CCCCn1c(nc2c1ncnc2N)Cc3cc(c(
    c(c3Cl)OC)OC)OC    		 9-BUTYL-8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE
    37625 PU9
    CHEMBL326523
    DB04505
    ZINC000005853200    		 1 C20 H22 Cl N5 O3 InChI=1S/C20H22ClN5O3/c1-
    5-6-7-8-26-14(25-16-19(22
    )23-11-24-20(16)26)10-12-
    9-13(27-2)17(28-3)18(29-4
    )15(12)21/h1,9,11H,6-8,10
    H2,2-4H3,(H2,22,23,24);
    WUJFGZAAFADPSF-UHFFFAOYSA-N    		 COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(ncnc3n2CCC
    C#C)N; COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(
    Cl)c(OC)c1OC; Clc1c(OC)c(OC)c(OC)cc1Cc3n
    c2c(ncnc2n3CCCC#C)N    		 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE
    37626 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
    37627 PUB
    ZINC000040164449    		 965 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
    37628 PUC
    CHEMBL521784
    ZINC000008716754    		 9 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
    37629 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
    37630 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
    37631 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
    37632 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)
    37633 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
    37634 PUJ 6 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
    37635 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
    37636 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
    37637 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
    37638 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
    37639 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
    37640 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
    37641 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
    37642 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
    37643 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
    37644 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
    37645 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
    37646 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
    37647 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
    37648 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
    37649 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
    37650 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
    37651 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
    37652 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
    37653 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
    37654 PV3
    CHEMBL5438652
    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
    37655 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
    37656 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
    37657 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
    37658 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
    37659 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
    37660 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
    37661 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
    37662 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
    37663 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
    37664 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
    37665 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
    37666 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
    37667 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
    37668 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
    37669 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
    37670 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
    37671 PVL
    CHEMBL170721
    DB03587    		 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
    37672 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
    37673 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
    37674 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
    37675 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
    37676 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
    37677 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
    37678 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
    37679 PVT
    CHEMBL5722946    		 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
    37680 PVU
    CHEMBL5431439
    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
    37681 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
    37682 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
    37683 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
    37684 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
    37685 PVZ
    CHEMBL5558698
    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)
    37686 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
    37687 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
    37688 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
    37689 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
    37690 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
    37691 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
    37692 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
    37693 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
    37694 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
    37695 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
    37696 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
    37697 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
    37698 PWD
    CHEMBL4532450
    ZINC000014400996    		 7 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
    37699 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
    37700 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
    37701 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
    37702 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
    37703 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
    37704 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
    37705 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
    37706 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
    37707 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
    37708 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
    37709 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
    37710 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
    37711 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
    37712 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
    37713 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
    37714 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
    37715 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
    37716 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
    37717 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
    37718 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
    37719 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
    37720 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
    37721 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
    37722 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
    37723 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
    37724 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
    37725 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
    37726 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
    37727 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
    37728 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
    37729 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
    37730 PXA 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
    37731 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
    37732 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
    37733 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
    37734 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
    37735 PXF 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
    37736 PXG 37 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
    37737 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
    37738 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
    37739 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)
    37740 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
    37741 PXL
    CHEMBL102970
    DB00147
    ZINC000000120249    		 25 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
    37742 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
    37743 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)
    37744 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
    37745 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
    37746 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
    37747 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
    37748 PXS 3 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
    37749 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
    37750 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
    37751 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
    37752 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
    37753 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
    37754 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
    37755 PXZ 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
    37756 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
    37757 PY1
    CHEMBL261454
    DB03921
    ZINC000015894680    		 2 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
    37758 PY2
    DB04490    		 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
    37759 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
    37760 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
    37761 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
    37762 PY6
    DB02981
    ZINC000002047161    		 22 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
    37763 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
    37764 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
    37765 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
    37766 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
    37767 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
    37768 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
    37769 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
    37770 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
    37771 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
    37772 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
    37773 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
    37774 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
    37775 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
    37776 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
    37777 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
    37778 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
    37779 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
    37780 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
    37781 PYQ
    CHEMBL144366
    DB02756
    ZINC000000173360    		 8 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
    37782 PYR
    CHEMBL1162144
    DB00119
    ZINC000001532517    		 576 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
    37783 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
    37784 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
    37785 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
    37786 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
    37787 PYW
    CHEMBL2323585
    ZINC000059727542    		 15 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
    37788 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
    37789 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
    37790 PYZ
    CHEMBL1235546
    DB02721
    ZINC000002046962    		 50 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
    37791 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
    37792 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
    37793 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
    37794 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
    37795 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
    37796 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
    37797 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
    37798 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
    37799 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
    37800 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
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).