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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
    28001 M1O
    CHEMBL5180914    		 4 C21 H21 Cl F N3 O5 InChI=1S/C21H21ClFN3O5/c1
    -27-19-11-16-13-8-20(19)3
    1-7-5-29-3-2-28-4-6-30-18
    -10-15(23)14(22)9-17(18)2
    6-21(13)25-12-24-16/h8-12
    H,2-7H2,1H3,(H,24,25,26);
    HPMIGMHXZFMMPF-UHFFFAOYSA-N    		 COc1cc2c3cc1OCCOCCOCCOc4cc(c(cc4Nc3ncn2)
    Cl)F; Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCC
    OCCOc2cc1F; COc1cc2ncnc3Nc4cc(Cl)c(F)cc4
    OCCOCCOCCOc1cc23    		 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine
    28002 M1P
    CHEMBL291890
    DB17678
    ZINC000004095569    		 15 C6 H13 O9 P InChI=1S/C6H13O9P/c7-1-2-
    3(8)4(9)5(10)6(14-2)15-16
    (11,12)13/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4+,5+,6-
    /m1/s1;
    HXXFSFRBOHSIMQ-RWOPYEJCSA-N    		 OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; OC[C@H]1O[C@H](O[P](O)(O)=O)[C@@
    H](O)[C@@H](O)[C@@H]1O; O=P(OC1OC(C(O)C(
    O)C1O)CO)(O)O; C([C@@H]1[C@H]([C@@H]([C@
    @H]([C@H](O1)OP(=O)(O)O)O)O)O)O; C(C1C(C
    (C(C(O1)OP(=O)(O)O)O)O)O)O    		 1-O-phosphono-alpha-D-mannopyranose;
    ALPHA-D-MANNOSE 1-PHOSPHATE;
    1-O-phosphono-alpha-D-mannose;
    1-O-phosphono-D-mannose;
    1-O-phosphono-mannose
    28003 M1Q 2 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c11-7-
    5-3-1-2-4-6(5)9-8(12)10-7
    /h5H,1-4H2,(H,10,11,12)/t
    5-/m0/s1;
    SGSOSBGVUZKQTR-YFKPBYRVSA-N    		 O=C1NC(=O)[C@H]2CCCCC2=N1; O=C1NC(=O)[CH
    ]2CCCCC2=N1; C1CCC2=NC(=O)NC(=O)C2C1    		 5,6,7,8-tetrahydro-4~{a}~{H}-quinazoline-2,4-dione
    28004 M1R 2 C30 H38 N6 O2 InChI=1S/C30H38N6O2/c1-3-
    28(37)34-16-18-35(19-17-3
    4)29-25-13-15-36(27-12-6-
    9-22-8-4-5-11-24(22)27)20
    -26(25)31-30(32-29)38-21-
    23-10-7-14-33(23)2/h4-6,8
    -9,11-12,23H,3,7,10,13-21
    H2,1-2H3/t23-/m0/s1;
    PCPBPWDPZNCVFV-QHCPKHFHSA-N    		 CCC(=O)N1CCN(CC1)c2nc(OC[CH]3CCCN3C)nc4C
    N(CCc24)c5cccc6ccccc56; c5(N2Cc3nc(nc(N1
    CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6
    c5cccc6; CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OC
    C4CCCN4C)CN(CC3)c5cccc6c5cccc6; CCC(=O)N
    1CCN(CC1)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(
    CC3)c5cccc6c5cccc6; CCC(=O)N1CCN(CC1)c2n
    c(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccc
    cc56    		 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
    28005 M1S
    DB08153
    ZINC000016052190    		 1 C18 H21 Cl O5 InChI=1S/C18H21ClO5/c19-1
    7-13-10-12(20)8-6-4-2-1-3
    -5-7-9-24-18(23)16(13)14(
    21)11-15(17)22/h3,5,11,21
    -22H,1-2,4,6-10H2/b5-3+;
    VZTAZMSAAIUZJV-HWKANZROSA-N    		 c1c(c2c(c(c1O)Cl)CC(=O)CCCCC\C=C\CCOC2=O
    )O; c1c(c2c(c(c1O)Cl)CC(=O)CCCCCC=CCCOC2
    =O)O; Oc1cc(O)c2C(=O)OCCC=CCCCCCC(=O)Cc2
    c1Cl; O=C1OCCC=CCCCCCC(=O)Cc2c1c(O)cc(O)
    c2Cl; Oc1cc(O)c2C(=O)OCC/C=C/CCCCCC(=O)C
    c2c1Cl    		 (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE
    28006 M1T
    ZINC000058650404    		 1 C7 H14 O4 InChI=1S/C7H14O4/c1-11-5-
    6(8)3-2-4-7(9)10/h7,9-10H
    ,2-5H2,1H3;
    SIDFLZMSYWLVLY-UHFFFAOYSA-N    		 COCC(=O)CCCC(O)O; O=C(CCCC(O)O)COC 6,6-dihydroxy-1-methoxyhexan-2-one
    28007 M1U 4 C10 H17 Cl O InChI=1S/C10H17ClO/c1-7(2
    )8-4-5-10(3,12)9(11)6-8/h
    8-9,12H,1,4-6H2,2-3H3/t8-
    ,9+,10+/m1/s1;
    DOPWCACTFDDQSY-UTLUCORTSA-N    		 CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](Cl)C1; C
    C(=C)C1CCC(C(C1)Cl)(C)O; CC(=C)[CH]1CC[C
    ](C)(O)[CH](Cl)C1; CC(=C)[C@@H]1CC[C@]([
    C@H](C1)Cl)(C)O    		 (1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol
    28008 M1V
    ZINC000086036419    		 17 C33 H38 N4 O6 InChI=1S/C33H38N4O6/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/h13-15,35H,7-12H2,1-6H
    3,(H,36,43)(H,37,42)(H,38
    ,39)(H,40,41)/b26-13-,27-
    14-,28-15-;
    CXQHEXWJGZEPFP-BBROENKCSA-N    		 CCC1=C(/C(=C/C2=N/C(=C\c3c(c(c([nH]3)/C=
    C\4/C(=C(C(=O)N4)C)CC)C)CCC(=O)O)/C(=C2C
    )CCC(=O)O)/NC1=O)C; CCC1=C(C)\C(NC1=O)=C
    \C2=NC(=C\c3[nH]c(\C=C4/NC(=O)C(=C4CC)C)
    c(C)c3CCC(O)=O)/C(=C2C)CCC(O)=O; CCC1=C(
    C(=CC2=NC(=Cc3c(c(c([nH]3)C=C4C(=C(C(=O)
    N4)C)CC)C)CCC(=O)O)C(=C2C)CCC(=O)O)NC1=O
    )C; CCC1=C(C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C
    =C4NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)C(=C2C
    )CCC(O)=O    		 mesobiliverdin IX(alpha)
    28009 M1W
    CHEMBL3425952
    ZINC000012391841    		 4 C15 H16 N4 O3 InChI=1S/C15H16N4O3/c1-21
    -9-3-7-17-14(20)15-18-13(
    19-22-15)11-4-2-5-12-10(1
    1)6-8-16-12/h2,4-6,8,16H,
    3,7,9H2,1H3,(H,17,20);
    BPSPJIVDNLKGAJ-UHFFFAOYSA-N    		 COCCCNC(=O)c1nc(no1)c2cccc3c2cc[nH]3; CO
    CCCNC(=O)c1onc(n1)c2cccc3[nH]ccc23; O=C(
    c1nc(no1)c3c2ccnc2ccc3)NCCCOC    		 3-(1H-indol-4-yl)-N-(3-methoxypropyl)-1,2,4-oxadiazole-5-carboxamide
    28010 M1X 4 C32 H37 Cl F N7 O2 InChI=1S/C32H37ClFN7O2/c1
    -21(34)31(42)41-17-16-40(
    18-23(41)11-13-35)30-25-1
    2-15-39(28-10-4-7-22-6-3-
    9-26(33)29(22)28)19-27(25
    )36-32(37-30)43-20-24-8-5
    -14-38(24)2/h3-4,6-7,9-10
    ,21,23-24H,5,8,11-12,14-2
    0H2,1-2H3/t21-,23-,24-/m0
    /s1;
    BQFJNAAUAQEWHZ-XWGVYQGASA-N    		 CC(C(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CC
    CN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)F; C[C@@H
    ](C(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OC
    [C@@H]4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)
    F; C[CH](F)C(=O)N1CCN(C[CH]1CC#N)c2nc(OC
    [CH]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c
    56; n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN
    (Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl;
    C[C@H](F)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC
    [C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl
    )c56    		 {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
    28011 M1Y 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-1
    2-2-4(9(15)11-10(12)16)8-
    7(14)6(13)5(21-8)3-20-22(
    17,18)19/h2,5-8,13-14H,3H
    2,1H3,(H,11,15,16)(H2,17,
    18,19)/t5-,6+,7-,8+/m1/s1;
    VORAOZTXNOXTGQ-CWKFCGSDSA-N    		 CN1C=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@H]
    (O)[C@H]2O)C(=O)NC1=O; CN1C=C(C(=O)NC1=O
    )C2C(C(C(O2)COP(=O)(O)O)O)O; CN1C=C([CH]
    2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)
    NC1=O; CN2C(=O)NC(=O)C(C1C(O)C(O)C(COP(=
    O)(O)O)O1)=C2; CN1C=C(C(=O)NC1=O)[C@H]2[
    C@@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O    		 (1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-xylitol
    28012 M1Z 1 C8 H11 N3 O2 InChI=1S/C8H11N3O2/c12-7-
    5-6(9-8(13)10-7)11-3-1-2-
    4-11/h1-5H2,(H,10,12,13);
    VVOJYMDKNPHWLV-UHFFFAOYSA-N    		 C1CCN(C1)C2=NC(=O)NC(=O)C2; O=C1CC(=NC(=
    O)N1)N2CCCC2    		 6-pyrrolidin-1-yl-5~{H}-pyrimidine-2,4-dione
    28013 M21
    ZINC000014722276    		 1 C14 H26 O InChI=1S/C14H26O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15/h2-5,15H,6-14H2,1H3/b
    3-2-,5-4+;
    SDYZTPJTAFFSCK-AWYLAFAOSA-N    		 CC=CC=CCCCCCCCCCO; OCCCCCCCCC\C=C\C=C/C;
    C\C=C/C=C/CCCCCCCCCO    		 (10E,12Z)-tetradeca-10,12-dien-1-ol
    28014 M22
    CHEMBL402823
    DB08154
    ZINC000029044989    		 1 C21 H13 Cl2 N3 O2 InChI=1S/C21H13Cl2N3O2/c2
    2-14-7-13(11-24)8-16(9-14
    )28-21-10-15(5-6-18(21)23
    )27-12-20-17-3-1-2-4-19(1
    7)25-26-20/h1-10H,12H2,(H
    ,25,26);
    WHCLIFOVZDANCU-UHFFFAOYSA-N    		 N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ccccc12)c3)c
    c(Cl)c4; c1ccc2c(c1)c(n[nH]2)COc3ccc(c(c
    3)Oc4cc(cc(c4)Cl)C#N)Cl; Clc1cc(Oc2cc(OC
    c3n[nH]c4ccccc34)ccc2Cl)cc(c1)C#N    		 3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile
    28015 M23
    CHEMBL1818124
    ZINC000072142444    		 1 C17 H17 Br N4 O InChI=1S/C17H17BrN4O/c1-3
    -23-15-5-4-10(18)7-12(15)
    11-8-14-13(6-9(11)2)16(19
    )22-17(20)21-14/h4-8H,3H2
    ,1-2H3,(H4,19,20,21,22);
    YCEDXTDKSNASDG-UHFFFAOYSA-N    		 CCOc1ccc(Br)cc1c2cc3nc(N)nc(N)c3cc2C; Br
    c3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc3;
    CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)Br    		 7-(5-bromo-2-ethoxyphenyl)-6-methylquinazoline-2,4-diamine
    28016 M24
    ZINC000038142076    		 1 C25 H21 F N7 O9 P InChI=1S/C25H21FN7O9P/c26
    -15-7-2-1-6-14(15)23-31-2
    1(32-41-23)12-4-3-5-13(8-
    12)25(36)42-43(37,38)39-9
    -16-18(34)19(35)24(40-16)
    33-11-30-17-20(27)28-10-2
    9-22(17)33/h1-8,10-11,16,
    18-19,24,34-35H,9H2,(H,37
    ,38)(H2,27,28,29)/t16-,18
    -,19-,24-/m1/s1;
    XGTSAMZIYGBAIU-VEBYGKHWSA-N    		 c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)OP(=O
    )(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)F; O
    =P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OC
    (=O)c4cccc(c4)c5nc(on5)c6ccccc6F; c1ccc(
    c(c1)c2nc(no2)c3cccc(c3)C(=O)O[P@](=O)(O
    )OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5
    ncnc6N)O)O)F; Nc1ncnc2n(cnc12)[CH]3O[CH]
    (CO[P](O)(=O)OC(=O)c4cccc(c4)c5noc(n5)c6
    ccccc6F)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[
    C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4cccc(c4
    )c5noc(n5)c6ccccc6F)[C@@H](O)[C@H]3O    		 5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine
    28017 M25
    DB08155
    ZINC000000188952    		 8 C10 H14 N2 O3 S InChI=1S/C10H14N2O3S/c1-8
    (13)12-7-6-9-2-4-10(5-3-9
    )16(11,14)15/h2-5H,6-7H2,
    1H3,(H,12,13)(H2,11,14,15
    );
    IIMGUEXQORZTID-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(cc1)CCNC(=O)C)N; CC(=O)NCC
    c1ccc(cc1)[S](N)(=O)=O; CC(=O)NCCc1ccc(c
    c1)S(=O)(=O)N    		 N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE
    28018 M26 1 C19 H18 Br F N2 O3 InChI=1S/C19H18BrFN2O3/c1
    -26-10-17(11-3-2-4-12(20)
    7-11)22-18(24)9-15-14-8-1
    3(21)5-6-16(14)23-19(15)2
    5/h2-8,15,17H,9-10H2,1H3,
    (H,22,24)(H,23,25)/t15-,1
    7-/m0/s1;
    HRBNXNLHEPAYDR-RDJZCZTQSA-N    		 COC[CH](NC(=O)C[CH]1C(=O)Nc2ccc(F)cc12)c
    3cccc(Br)c3; Brc1cccc(c1)C(COC)NC(=O)CC1
    c2cc(F)ccc2NC1=O; COCC(c1cccc(c1)Br)NC(=
    O)CC2c3cc(ccc3NC2=O)F; COC[C@H](NC(=O)C[
    C@@H]1C(=O)Nc2ccc(F)cc12)c3cccc(Br)c3; C
    OC[C@@H](c1cccc(c1)Br)NC(=O)C[C@H]2c3cc(
    ccc3NC2=O)F    		 N-[(1R)-1-(3-bromophenyl)-2-methoxyethyl]-2-[(3S)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]acetamide
    28019 M27 6 Mo2 O10 InChI=1S/2Mo.10O/q;;;;8*-
    1;
    OMHJAEGSJTZMPB-UHFFFAOYSA-N    		 [O-][Mo]1(O[Mo](O1)([O-])([O-])([O-])[O-
    ])([O-])([O-])[O-]; [O-][Mo]1([O-])([O-]
    )([O-])O[Mo]([O-])([O-])([O-])([O-])O1    		 bis(mu2-oxo)-octaoxo-dimolybdenum (VI);
    dimolybdate [Mo(VI)2O10]8-
    28020 M28
    CHEMBL451332
    DB08156
    ZINC000004362893    		 4 C9 H11 N O4 S InChI=1S/C9H11NO4S/c10-15
    (13,14)8-4-1-7(2-5-8)3-6-
    9(11)12/h1-2,4-5H,3,6H2,(
    H,11,12)(H2,10,13,14);
    JUEONDBIBADVGD-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(CCC(O)=O)cc1; c1cc(ccc
    1CCC(=O)O)S(=O)(=O)N; O=S(=O)(c1ccc(cc1)
    CCC(=O)O)N    		 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID;
    P-CARBOXYETHYLBENZENESULFONAMIDE
    28021 M29
    DB08157    		 4 C11 H15 N O4 S InChI=1S/C11H15NO4S/c1-2-
    16-11(13)8-5-9-3-6-10(7-4
    -9)17(12,14)15/h3-4,6-7H,
    2,5,8H2,1H3,(H2,12,14,15);
    OJBJALUJMRMNIR-UHFFFAOYSA-N    		 CCOC(=O)CCc1ccc(cc1)S(=O)(=O)N; CCOC(=O)
    CCc1ccc(cc1)[S](N)(=O)=O; O=S(=O)(c1ccc(
    cc1)CCC(=O)OCC)N    		 ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE;
    4-PROPYL BENZENESULFONAMIDE ETHYL ESTER
    28022 M2A
    ZINC000106591093    		 1 C18 H22 N6 O11 P2 InChI=1S/C18H22N6O11P2/c1
    -20-10-5-3-2-4-9(10)18(26
    )34-14-13(25)11(6-32-37(3
    0,31)35-36(27,28)29)33-17
    (14)24-8-23-12-15(19)21-7
    -22-16(12)24/h2-5,7-8,11,
    13-14,17,20,25H,6H2,1H3,(
    H,30,31)(H2,19,21,22)(H2,
    27,28,29)/t11-,13+,14+,17
    +/m0/s1;
    FYQOZQIQCITNBC-ZCTGUTNYSA-N    		 CNc1ccccc1C(=O)O[C@@H]2[C@H](O)[C@H](CO[
    P](O)(=O)O[P](O)(O)=O)O[C@H]2n3cnc4c(N)n
    cnc34; CNc1ccccc1C(=O)O[C@@H]2[C@@H]([C@
    @H](O[C@H]2n3cnc4c3ncnc4N)COP(=O)(O)OP(=
    O)(O)O)O; CNc1ccccc1C(=O)OC2C(C(OC2n3cnc
    4c3ncnc4N)COP(=O)(O)OP(=O)(O)O)O; CNc1cc
    ccc1C(=O)O[CH]2[CH](O)[CH](CO[P](O)(=O)O
    [P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34    		 [(2~{R},3~{R},4~{R},5~{S})-2-(6-aminopurin-9-yl)-4-oxidanyl-5-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate
    28023 M2B
    CHEMBL4544218
    ZINC000000127913    		 2 C10 H10 N4 O InChI=1S/C10H10N4O/c11-9-
    8(10(12)15)6-13-14(9)7-4-
    2-1-3-5-7/h1-6H,11H2,(H2,
    12,15);
    UBKSUPKIDNXMMC-UHFFFAOYSA-N    		 NC(=O)c1cnn(c2ccccc2)c1N; c1ccc(cc1)n2c(
    c(cn2)C(=O)N)N    		 5-Amino-1-Phenylpyrazole-4-Carboxamide
    28024 M2C
    DB01882
    ZINC000005929297    		 1 C10 H16 N2 O2 S InChI=1S/C10H16N2O2S/c1-1
    5-7-5-8(11)10(13,14)9-4-2
    -3-6-12-9/h2-4,6,8,13-14H
    ,5,7,11H2,1H3/t8-/m0/s1;
    JPZQHIBHGCCNKS-QMMMGPOBSA-N    		 CSCC[C@@H](C(c1ccccn1)(O)O)N; CSCC[C@H](
    N)C(O)(O)c1ccccn1; CSCCC(C(c1ccccn1)(O)O
    )N; OC(O)(c1ncccc1)C(N)CCSC; CSCC[CH](N)
    C(O)(O)c1ccccn1    		 (2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-1,1-DIOL
    28025 M2D 0 C26 H37 N3 O7 InChI=1S/C26H37N3O7/c1-15
    (2)24-17(4)8-9-22(32)27-1
    0-6-7-16(3)11-19(30)12-20
    (31)13-23-29-21(14-35-23)
    25(33)28-18(5)26(34)36-24
    /h6-9,11,14-15,17-20,24,3
    0-31H,10,12-13H2,1-5H3,(H
    ,27,32)(H,28,33)/b7-6-,9-
    8+,16-11+/t17-,18-,19-,20
    +,24-/m1/s1;
    SAQNYTQFLPVTNJ-YHZICBGDSA-N    		 CC(C)[CH]1OC(=O)[CH](C)NC(=O)c2coc(C[CH]
    (O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n2;
    CC1C=CC(=O)NCC=CC(=CC(CC(Cc2nc(co2)C(=O
    )NC(C(=O)OC1C(C)C)C)O)O)C; C[C@@H]1/C=C/
    C(=O)NC/C=C\C(=C\[C@H](C[C@@H](Cc2nc(co2
    )C(=O)N[C@@H](C(=O)O[C@@H]1C(C)C)C)O)O)\
    C; CC(C)[C@H]1OC(=O)[C@@H](C)NC(=O)c2coc
    (C[C@@H](O)C[C@H](O)/C=C(C)/C=C\CNC(=O)/
    C=C/[C@H]1C)n2    		 Madumycin II
    28026 M2E 1 C12 H14 Cl N O2 InChI=1S/C12H14ClNO2/c13-
    10-5-3-9(4-6-10)12(16)14-
    7-1-2-11(15)8-14/h3-6,11,
    15H,1-2,7-8H2/t11-/m0/s1;
    ADLNHOSFBJIEBO-NSHDSACASA-N    		 O[CH]1CCCN(C1)C(=O)c2ccc(Cl)cc2; c1cc(cc
    c1C(=O)N2CCC[C@@H](C2)O)Cl; O[C@H]1CCCN(
    C1)C(=O)c2ccc(Cl)cc2; c1cc(ccc1C(=O)N2CC
    CC(C2)O)Cl    		 (4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone
    28027 M2F
    DB08158    		 2 C12 H13 F N2 O9 InChI=1S/C12H13FN2O9/c13-
    9-11(18)10(17)8(4-16)24-1
    2(9)23-7-2-1-5(14(19)20)3
    -6(7)15(21)22/h1-3,8-12,1
    6-18H,4H2/t8-,9+,10-,11-,
    12-/m1/s1;
    UFSBFVZQJZMIOU-IYKVGLELSA-N    		 [O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1F)CO)c
    ([N+]([O-])=O)c2; c1cc(c(cc1[N+](=O)[O-]
    )[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)F; c1
    cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O[C@H]
    2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)F; O
    C[CH]1O[CH](Oc2ccc(cc2[N+]([O-])=O)[N+](
    [O-])=O)[CH](F)[CH](O)[CH]1O; OC[C@H]1O[
    C@@H](Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=
    O)[C@@H](F)[C@@H](O)[C@@H]1O    		 2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannopyranoside;
    2,4-dinitrophenyl 2-deoxy-2-fluoro-beta-D-mannoside;
    2,4-dinitrophenyl 2-deoxy-2-fluoro-D-mannoside;
    2,4-dinitrophenyl 2-deoxy-2-fluoro-mannoside
    28028 M2G 0 C12 H18 N5 O8 P InChI=1S/C12H18N5O8P/c1-1
    6(2)12-14-9-6(10(20)15-12
    )13-4-17(9)11-8(19)7(18)5
    (25-11)3-24-26(21,22)23/h
    4-5,7-8,11,18-19H,3H2,1-2
    H3,(H,14,15,20)(H2,21,22,
    23)/t5-,7-,8-,11-/m1/s1;
    IWJFVRMOIKWYNZ-IOSLPCCCSA-N    		 O=C1c2ncn(c2N=C(N(C)C)N1)C3OC(C(O)C3O)CO
    P(=O)(O)O; CN(C)C1=Nc2c(ncn2C3C(C(C(O3)C
    OP(=O)(O)O)O)O)C(=O)N1; CN(C)C1=Nc2c(ncn
    2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)
    O)O)O)C(=O)N1; CN(C)C1=Nc2n(cnc2C(=O)N1)
    [C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@
    H]3O; CN(C)C1=Nc2n(cnc2C(=O)N1)[CH]3O[CH
    ](CO[P](O)(O)=O)[CH](O)[CH]3O    		 N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHATE
    28029 M2H
    ZINC000014982747    		 1 C7 H8 N2 InChI=1S/C7H8N2/c1-5-3-6(
    2)9-7(5)4-8/h3,9H,1-2H3;
    CTILJTUXIQXEOW-UHFFFAOYSA-N    		 Cc1[nH]c(C#N)c(C)c1; Cc1cc([nH]c1C#N)C 3,5-dimethyl-1~{H}-pyrrole-2-carbonitrile
    28030 M2I 1 C17 H12 F3 N5 O InChI=1S/C17H12F3N5O/c18-
    17(19,20)11-5-3-4-10(8-11
    )16(26)25-9-13(15-21-23-2
    4-22-15)12-6-1-2-7-14(12)
    25/h1-8,13H,9H2,(H,21,22,
    23,24)/t13-/m1/s1;
    ANOXZICGUBIZRA-CYBMUJFWSA-N    		 FC(F)(F)c1cccc(c1)C(=O)N2C[C@@H](c3[nH]n
    nn3)c4ccccc24; FC(F)(F)c1cccc(c1)C(=O)N1
    CC(c2nnn[NH]2)c2ccccc12; c1ccc2c(c1)C(CN
    2C(=O)c3cccc(c3)C(F)(F)F)c4[nH]nnn4; FC(
    F)(F)c1cccc(c1)C(=O)N2C[CH](c3[nH]nnn3)c
    4ccccc24; c1ccc2c(c1)[C@@H](CN2C(=O)c3cc
    cc(c3)C(F)(F)F)c4[nH]nnn4    		 [(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone
    28031 M2K
    CHEMBL338405
    ZINC000006529827    		 1 C8 H10 N2 O2 InChI=1S/C8H10N2O2/c11-8(
    12)7-5-3-1-2-4-6(5)9-10-7
    /h1-4H2,(H,9,10)(H,11,12);
    LWXNHFZBFJMHGU-UHFFFAOYSA-N    		 OC(=O)c1[nH]nc2CCCCc12; C1CCc2c(c([nH]n2
    )C(=O)O)C1    		 4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid
    28032 M2L 2 C7 H16 N2 O2 S InChI=1S/C7H16N2O2S/c1-9(
    2)3-4-12-5-6(8)7(10)11/h6
    H,3-5,8H2,1-2H3,(H,10,11)
    /t6-/m0/s1;
    XLXDHBGRMHYTIO-LURJTMIESA-N    		 CN(C)CCSCC(C(=O)O)N; CN(C)CCSC[C@H](N)C(
    O)=O; O=C(O)C(N)CSCCN(C)C; CN(C)CCSC[C@@
    H](C(=O)O)N; CN(C)CCSC[CH](N)C(O)=O    		 (2R)-2-amino-3-(2-dimethylaminoethylsulfanyl)propanoic acid
    28033 M2M
    CHEMBL1234162
    DB02935
    ZINC000001689760    		 0 C6 H14 O3 InChI=1S/C6H14O3/c1-7-3-5
    -9-6-4-8-2/h3-6H2,1-2H3;
    SBZXBUIDTXKZTM-UHFFFAOYSA-N    		 COCCOCCOC; O(C)CCOCCOC 1-METHOXY-2-(2-METHOXYETHOXY)ETHANE
    28034 M2N
    CHEMBL3318820
    ZINC000196693451    		 4 C18 H15 N5 InChI=1S/C18H15N5/c19-16-
    14-13(11-7-3-1-4-8-11)15(
    12-9-5-2-6-10-12)21-17(14
    )23-18(20)22-16/h1-10H,(H
    5,19,20,21,22,23);
    ALHDUYCWXQUVGC-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccccc4)N)N
    ; Nc1nc(N)c2c([nH]c(c3ccccc3)c2c4ccccc4)
    n1; n1c(c2c(nc1N)nc(c2c3ccccc3)c4ccccc4)
    N    		 5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
    28035 M2O 2 C19 H27 N2 O3 InChI=1S/C19H26N2O3/c1-12
    -8-15(13(2)21(5)19(12)22)
    14-9-17(23-6)16(11-20(3)4
    )18(10-14)24-7/h8-10H,11H
    2,1-7H3/p+1;
    GQTWFQWDINXZPP-UHFFFAOYSA-O    		 CC1=CC(=C(N(C1=O)C)C)c2cc(c(c(c2)OC)C[NH
    +](C)C)OC; COc1cc(cc(OC)c1C[NH+](C)C)C2=
    C(C)N(C)C(=O)C(=C2)C    		 [2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium
    28036 M2P
    CHEMBL258208
    DB04733
    ZINC000012504484    		 20 C6 H16 O12 P2 InChI=1S/C6H16O12P2/c7-3(
    1-17-19(11,12)13)5(9)6(10
    )4(8)2-18-20(14,15)16/h3-
    10H,1-2H2,(H2,11,12,13)(H
    2,14,15,16)/t3-,4-,5-,6-/
    m1/s1;
    WOYYTQHMNDWRCW-KVTDHHQDSA-N    		 O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C
    @H](O)CO[P](O)(O)=O; C(C(C(C(C(COP(=O)(O
    )O)O)O)O)O)OP(=O)(O)O; O=P(O)(O)OCC(O)C(
    O)C(O)C(O)COP(=O)(O)O; C([C@H]([C@H]([C@
    @H]([C@@H](COP(=O)(O)O)O)O)O)O)OP(=O)(O)
    O; O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH
    ](O)CO[P](O)(O)=O    		 D-MANNITOL-1,6-DIPHOSPHATE;
    1,6-DI-O-PHOSPHONO-D-MANNITOL
    28037 M2Q 2 C48 H82 O19 InChI=1S/C48H82O19/c1-21(
    9-13-31(45(4,5)61)67-43-4
    0(60)37(57)34(54)27(65-43
    )20-62-41-38(58)35(55)32(
    52)25(18-49)63-41)22-15-1
    6-46(6)28-12-10-23-24(48(
    28,8)29(51)17-47(22,46)7)
    11-14-30(44(23,2)3)66-42-
    39(59)36(56)33(53)26(19-5
    0)64-42/h10,21-22,24-43,4
    9-61H,9,11-20H2,1-8H3/t21
    -,22-,24+,25-,26-,27+,28-
    ,29-,30-,31+,32+,33+,34+,
    35-,36-,37-,38+,39+,40+,4
    1+,42-,43-,46-,47+,48-/m0
    /s1;
    KYVIPFHNYCKOMQ-YDYRNPCOSA-N    		 CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(
    C(O2)CO)O)O)O)O)O)O)C3CCC4(C3(CC(C5(C4CC
    =C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C
    )O)C)C; C[CH](CC[CH](O[CH]1O[CH](CO[CH]2
    O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH
    ](O)[CH]1O)C(C)(C)O)[CH]3CC[C]4(C)[CH]5C
    C=C6[CH](CC[CH](O[CH]7O[CH](CO)[CH](O)[C
    H](O)[CH]7O)C6(C)C)[C]5(C)[CH](O)C[C]34C
    ; C[C@@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@
    H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[
    C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@@H]3
    CC[C@@]4(C)[C@@H]5CC=C6[C@@H](CC[C@H](O[
    C@@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]7
    O)C6(C)C)[C@]5(C)[C@@H](O)C[C@]34C; C[C@
    @H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]
    ([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C
    @@H]([C@@H](O2)CO)O)O)O)O)O)O)[C@@H]3CC[
    C@@]4([C@@]3(C[C@@H]([C@@]5([C@H]4CC=C6[
    C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]
    ([C@@H]([C@@H](O7)CO)O)O)O)C)O)C)C    		 (2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-6-[(3R,6S)-6-[(3S,8S,9R,10R,11S,13R,14S,17S)-3-[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-oxidanyl-heptan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
    28038 M2R 1 C44 H81 N O8 P InChI=1S/C44H80NO8P/c1-6-
    8-10-12-14-16-18-20-21-22
    -23-25-27-29-31-33-35-37-
    44(47)53-42(41-52-54(48,4
    9)51-39-38-45(3,4)5)40-50
    -43(46)36-34-32-30-28-26-
    24-19-17-15-13-11-9-7-2/h
    14,16,20-21,23,25,29,31,4
    2H,6-13,15,17-19,22,24,26
    -28,30,32-41H2,1-5H3/p+1/
    b16-14-,21-20-,25-23-,31-
    29-/t42-/m1/s1;
    IIZPXYDJLKNOIY-JXPKJXOSSA-O    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC
    C[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C
    /C=C\CCCCC; CCCCCCCCCCCCCCCC(=O)OCC(COP(
    =O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=
    CCC=CCCCCC; CCCCCCCCCCCCCCCC(=O)OC[CH](C
    O[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC
    =CCC=CCC=CCCCCC; CCCCCCCCCCCCCCCC(=O)OC[
    C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
    C\C=C/C\C=C/C/C=C\C\C=C/CCCCC; C[N+](C)(
    C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)
    OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC    		 [(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
    28039 M2S
    ZINC000142824303    		 0 C7 H15 N O3 S InChI=1S/C7H15NO3S/c1-7(2
    ,4-12(3)11)5(8)6(9)10/h5H
    ,4,8H2,1-3H3,(H,9,10)/t5-
    ,12-/m1/s1;
    MOBZVMLNWJMVLB-DAZVOFDJSA-N    		 CC(C)(CS(=O)C)C(C(=O)O)N; C[S@@](=O)CC(C
    )(C)[C@H](N)C(O)=O; CC(C)(C[S@](=O)C)[C@
    @H](C(=O)O)N; C[S](=O)CC(C)(C)[CH](N)C(O
    )=O; O=S(C)CC(C)(C)C(N)C(=O)O    		 3-{[(R)-methylsulfinyl]methyl}-L-valine;
    3,3-dimethyl-methionine sulfoxide
    28040 M2T 7 C12 H19 N5 O3 S InChI=1S/C12H19N5O3S/c1-2
    1(2)3-6-8(18)9(19)12(20-6
    )17-5-16-7-10(13)14-4-15-
    11(7)17/h4-6,8-9,12,18-19
    ,21H,3H2,1-2H3,(H2,13,14,
    15)/t6-,8-,9-,12-/m1/s1;
    QTJGMLRCRBTBIN-WOUKDFQISA-N    		 C[SH](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23; CS(C)C[C@@H]1[C@H]([C@H
    ]([C@@H](O1)n2cnc3c2ncnc3N)O)O; n2c1c(nc
    nc1n(c2)C3OC(C(O)C3O)CS(C)C)N; C[SH](C)C
    [CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc2
    3; CS(C)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O    		 5'-deoxy-5'-(dimethyl-lambda~4~-sulfanyl)adenosine
    28041 M2U 2 C11 H13 N3 O2 S InChI=1S/C11H13N3O2S/c1-9
    -11(17(15,16)12-2)8-13-14
    (9)10-6-4-3-5-7-10/h3-8,1
    2H,1-2H3;
    GGFXNMABROEKLJ-UHFFFAOYSA-N    		 Cc1c(cnn1c2ccccc2)S(=O)(=O)NC; CN[S](=O)
    (=O)c1cnn(c1C)c2ccccc2    		 ~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide
    28042 M2V
    CHEMBL4467922    		 1 C21 H19 Cl N3 O3 P S InChI=1S/C21H19ClN3O3PS/c
    1-13-7-8-15(10-17(13)22)1
    8-11-16-20(23-12-24-21(16
    )30-18)25-19(29(26,27)28)
    9-14-5-3-2-4-6-14/h2-8,10
    -12,19H,9H2,1H3,(H,23,24,
    25)(H2,26,27,28)/t19-/m1/
    s1;
    FHHLLOYGUMAOOP-LJQANCHMSA-N    		 Cc1ccc(cc1Cl)c2sc3ncnc(N[C@@H](Cc4ccccc4
    )[P](O)(O)=O)c3c2; Cc1ccc(cc1Cl)c2cc3c(n
    cnc3s2)NC(Cc4ccccc4)P(=O)(O)O; Cc1ccc(cc
    1Cl)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(=
    O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[CH](Cc4
    ccccc4)[P](O)(O)=O)c3c2; c3(c2c(sc(c1cc(
    Cl)c(cc1)C)c2)ncn3)NC(P(O)(O)=O)Cc4ccccc
    4    		 [(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
    28043 M2W
    ZINC000034114096    		 1 C14 H25 N3 O7 S InChI=1S/C14H25N3O7S/c1-7
    (24-2)11(14(22)23)17-12(1
    9)9(6-25)16-10(18)5-3-4-8
    (15)13(20)21/h7-9,11,25H,
    3-6,15H2,1-2H3,(H,16,18)(
    H,17,19)(H,20,21)(H,22,23
    )/t7-,8-,9-,11+/m0/s1;
    LVCFAJQOVSJZGP-FTYOSLGDSA-N    		 CO[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH
    ](N)C(O)=O)C(O)=O; CC(C(C(=O)O)NC(=O)C(C
    S)NC(=O)CCCC(C(=O)O)N)OC; C[C@@H]([C@H](
    C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(
    =O)O)N)OC; O=C(NC(C(=O)O)C(OC)C)C(NC(=O)
    CCCC(C(=O)O)N)CS; CO[C@@H](C)[C@@H](NC(=
    O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=
    O    		 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-O-METHYL-D-THREONINE
    28044 M2X 1 C15 H16 Br N3 O2 InChI=1S/C15H16BrN3O2/c1-
    9-5-6-18-8-12(9)19-15(20)
    14(17)11-7-10(16)3-4-13(1
    1)21-2/h3-8,14H,17H2,1-2H
    3,(H,19,20)/t14-/m1/s1;
    YBRJTZIFZNLYKE-CQSZACIVSA-N    		 COc1ccc(Br)cc1[C@@H](N)C(=O)Nc2cnccc2C;
    Cc1ccncc1NC(=O)C(c2cc(ccc2OC)Br)N; O=C(N
    c1cnccc1C)C(N)c1cc(Br)ccc1OC; COc1ccc(Br
    )cc1[CH](N)C(=O)Nc2cnccc2C; Cc1ccncc1NC(
    =O)[C@@H](c2cc(ccc2OC)Br)N    		 (2R)-2-amino-2-(5-bromo-2-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide
    28045 M2Y
    CHEMBL4448870    		 2 C21 H19 Cl N3 O3 P S InChI=1S/C21H19ClN3O3PS/c
    1-13-7-8-15(10-17(13)22)1
    8-11-16-20(23-12-24-21(16
    )30-18)25-19(29(26,27)28)
    9-14-5-3-2-4-6-14/h2-8,10
    -12,19H,9H2,1H3,(H,23,24,
    25)(H2,26,27,28)/t19-/m0/
    s1;
    FHHLLOYGUMAOOP-IBGZPJMESA-N    		 Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4ccccc4
    )P(=O)(O)O; Cc1ccc(cc1Cl)c2sc3ncnc(N[C@H
    ](Cc4ccccc4)[P](O)(O)=O)c3c2; Cc1ccc(cc1
    Cl)c2cc3c(ncnc3s2)N[C@H](Cc4ccccc4)P(=O)
    (O)O; c1(ncnc3c1cc(c2cc(Cl)c(C)cc2)s3)NC
    (Cc4ccccc4)P(O)(O)=O; Cc1ccc(cc1Cl)c2sc3
    ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2    		 [(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
    28046 M2Z
    CHEMBL4517408    		 4 C25 H29 N3 O3 InChI=1S/C25H29N3O3/c1-17
    -21(18-5-7-20(8-6-18)28-1
    1-9-26-10-12-28)15-27-16-
    22(17)19-13-23(29-2)25(31
    -4)24(14-19)30-3/h5-8,13-
    16,26H,9-12H2,1-4H3;
    RKBYYWVZFBATHQ-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)N
    4CCNCC4; Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)
    c3ccc(cc3)N4CCNCC4    		 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine
    28047 M30
    ZINC000001734295    		 0 C8 H15 N O2 InChI=1S/C8H15NO2/c10-8(1
    1)6-9-7-4-2-1-3-5-7/h7,9H
    ,1-6H2,(H,10,11);
    OQMYZVWIXPPDDE-UHFFFAOYSA-N    		 C1CCC(CC1)NCC(=O)O; O=C(O)CNC1CCCCC1; OC
    (=O)CNC1CCCCC1    		 N-cyclohexylglycine;
    (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide
    28048 M31
    CHEMBL2152426
    ZINC000095573097    		 1 C22 H27 Cl N4 O4 S InChI=1S/C22H27ClN4O4S/c2
    3-19-9-8-17(12-24)18(11-1
    9)13-25-22(29)20-7-4-10-2
    7(20)21(28)14-26-32(30,31
    )15-16-5-2-1-3-6-16/h1-3,
    5-6,8-9,11,20,26H,4,7,10,
    12-15,24H2,(H,25,29)/t20-
    /m0/s1;
    LCIBXVIGRUMDEF-FQEVSTJZSA-N    		 NCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)CN
    [S](=O)(=O)Cc3ccccc3; c1ccc(cc1)CS(=O)(=
    O)NCC(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CN)C
    l; c1ccc(cc1)CS(=O)(=O)NCC(=O)N2CCCC2C(=
    O)NCc3cc(ccc3CN)Cl; NCc1ccc(Cl)cc1CNC(=O
    )[CH]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3;
    O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)CNS(=O)(=O
    )Cc2ccccc2)CCC3    		 N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
    28049 M32
    CHEMBL2152427
    ZINC000095579950    		 1 C23 H29 Cl N4 O4 S InChI=1S/C23H29ClN4O4S/c1
    -16(27-33(31,32)15-17-6-3
    -2-4-7-17)23(30)28-11-5-8
    -21(28)22(29)26-14-19-12-
    20(24)10-9-18(19)13-25/h2
    -4,6-7,9-10,12,16,21,27H,
    5,8,11,13-15,25H2,1H3,(H,
    26,29)/t16-,21+/m1/s1;
    MAUGNQAVJWFOOZ-IERDGZPVSA-N    		 C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC
    [C@H]2C(=O)NCc3cc(Cl)ccc3CN; O=C(NCc1cc(
    Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2
    )C)CCC3; CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2
    CN)Cl)NS(=O)(=O)Cc3ccccc3; C[C@H](C(=O)N
    1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=
    O)Cc3ccccc3; C[CH](N[S](=O)(=O)Cc1ccccc1
    )C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN    		 N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
    28050 M33
    ZINC000016052405    		 2 C11 H17 N5 O9 P2 InChI=1S/C11H17N5O9P2/c1-
    26(19,20)25-27(21,22)23-2
    -5-7(17)8(18)11(24-5)16-4
    -15-6-9(12)13-3-14-10(6)1
    6/h3-5,7-8,11,17-18H,2H2,
    1H3,(H,19,20)(H,21,22)(H2
    ,12,13,14)/t5-,7-,8-,11-/
    m1/s1;
    IPSMXNMCXMRRGZ-IOSLPCCCSA-N    		 O=P(O)(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)
    C(O)C3O)C; CP(=O)(O)OP(=O)(O)OCC1C(C(C(O
    1)n2cnc3c2ncnc3N)O)O; C[P@@](O)(=O)O[P@]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23; C[P@](=O)(O)O[P@@](=O)(
    O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c
    2ncnc3N)O)O; C[P](O)(=O)O[P](O)(=O)OC[CH
    ]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(methyl)phosphoryl]oxy}phosphoryl]adenosine
    28051 M34
    CHEMBL2152429
    ZINC000095580483    		 1 C26 H35 Cl N4 O4 S InChI=1S/C26H35ClN4O4S/c1
    -18(2)13-23(30-36(34,35)1
    7-19-7-4-3-5-8-19)26(33)3
    1-12-6-9-24(31)25(32)29-1
    6-21-14-22(27)11-10-20(21
    )15-28/h3-5,7-8,10-11,14,
    18,23-24,30H,6,9,12-13,15
    -17,28H2,1-2H3,(H,29,32)/
    t23-,24+/m1/s1;
    ZOCNINZHZQAUIH-RPWUZVMVSA-N    		 CC(C)CC(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)C
    l)NS(=O)(=O)Cc3ccccc3; CC(C)C[CH](N[S](=
    O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3
    cc(Cl)ccc3CN; CC(C)C[C@H](C(=O)N1CCC[C@H
    ]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccc
    cc3; CC(C)C[C@@H](N[S](=O)(=O)Cc1ccccc1)
    C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN; O
    =C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O
    )Cc2ccccc2)CC(C)C)CCC3    		 N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
    28052 M35
    CHEMBL176140
    ZINC000001490578    		 2 C25 H20 F4 N4 O3 S InChI=1S/C25H20F4N4O3S/c1
    -37(35,36)22-8-3-2-7-18(2
    2)16-9-10-20(19(26)12-16)
    31-24(34)21-13-23(25(27,2
    8)29)32-33(21)17-6-4-5-15
    (11-17)14-30/h2-13H,14,30
    H2,1H3,(H,31,34);
    ZLUOAFAJSUPHOG-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3
    c4cccc(CN)c4)C(F)(F)F)c(F)c2; CS(=O)(=O)
    c1ccccc1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4ccc
    c(c4)CN)C(F)(F)F; O=S(=O)(c1ccccc1c2ccc(
    c(F)c2)NC(=O)c4cc(nn4c3cccc(c3)CN)C(F)(F
    )F)C    		 1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
    28053 M36
    CHEMBL4471352    		 2 C31 H36 O8 InChI=1S/C31H36O8/c1-18(2
    )11-12-20-26-22(17-24(30(
    20)36-5)37-15-9-7-6-8-10-
    25(32)33)38-23-16-21-19(1
    3-14-31(3,4)39-21)28(34)2
    7(23)29(26)35/h11,13-14,1
    6-17,34H,6-10,12,15H2,1-5
    H3,(H,32,33);
    QHLZYKWHQKCZMD-UHFFFAOYSA-N    		 COc1c(CC=C(C)C)c2C(=O)c3c(O)c4C=CC(C)(C)
    Oc4cc3Oc2cc1OCCCCCCC(O)=O; CC(=CCc1c2c(c
    c(c1OC)OCCCCCCC(=O)O)Oc3cc4c(c(c3C2=O)O)
    C=CC(O4)(C)C)C    		 7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid
    28054 M37
    CHEMBL151939    		 1 C24 H19 F4 N5 O3 S InChI=1S/C24H19F4N5O3S/c2
    5-17-11-14(16-6-2-4-8-21(
    16)37(30,35)36)9-10-18(17
    )31-23(34)20-12-22(24(26,
    27)28)32-33(20)19-7-3-1-5
    -15(19)13-29/h1-12H,13,29
    H2,(H,31,34)(H2,30,35,36);
    TYPXEIGMGZWOGB-UHFFFAOYSA-N    		 c1ccc(c(c1)CN)n2c(cc(n2)C(F)(F)F)C(=O)Nc
    3ccc(cc3F)c4ccccc4S(=O)(=O)N; NCc1ccccc1
    n2nc(cc2C(=O)Nc3ccc(cc3F)c4ccccc4[S](N)(
    =O)=O)C(F)(F)F; O=S(=O)(N)c1ccccc1c2ccc(
    c(F)c2)NC(=O)c4cc(nn4c3c(cccc3)CN)C(F)(F
    )F    		 1-[2-(aminomethyl)phenyl]-N-(3-fluoro-2'-sulfamoylbiphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
    28055 M38
    CHEMBL343336
    DB08159    		 1 C20 H15 N O4 InChI=1S/C20H15NO4/c22-16
    (23)10-5-11-21-18-13-7-2-
    3-8-14(13)19(24)17(18)12-
    6-1-4-9-15(12)20(21)25/h1
    -4,6-9H,5,10-11H2,(H,22,2
    3);
    AHIJTWCJGCWHMT-UHFFFAOYSA-N    		 c1ccc2c(c1)C3=C(c4ccccc4C3=O)N(C2=O)CCCC
    (=O)O; OC(=O)CCCN1C(=O)c2ccccc2C3=C1c4cc
    ccc4C3=O; O=C1c4c(C2=C1c3c(C(=O)N2CCCC(=
    O)O)cccc3)cccc4    		 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE
    28056 M39
    CHEMBL4217738
    ZINC000008830013    		 1 C19 H15 F N4 O S InChI=1S/C19H15FN4OS/c1-1
    2-5-2-3-8-16(12)24-18(25)
    15-10-21-23-17(15)22-19(2
    4)26-11-13-6-4-7-14(20)9-
    13/h2-10H,11H2,1H3,(H,21,
    23);
    SSEVBNPAVKLWFQ-UHFFFAOYSA-N    		 Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(F
    )c4; O=C2c1cnnc1N=C(N2c3ccccc3C)SCc4cc(F
    )ccc4; Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc
    4cccc(c4)F    		 6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    28057 M3A 1 C16 H13 N7 O InChI=1S/C16H13N7O/c17-10
    -11-6-8-13(9-7-11)19-15-2
    1-14(18)23(22-15)16(24)20
    -12-4-2-1-3-5-12/h1-9H,(H
    ,20,24)(H3,18,19,21,22);
    CYMJSSGSRPDYFG-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N
    )N; Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3cccc
    c3; c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccc
    cc2)n3    		 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide
    28058 M3B 1 C8 H22 N4 O InChI=1S/C8H22N4O/c1-13-7
    -6-12-8(10)11-5-3-2-4-9/h
    8,11-12H,2-7,9-10H2,1H3/t
    8-/m0/s1;
    HBYRDDGQNQMGCZ-QMMMGPOBSA-N    		 COCCN[CH](N)NCCCCN; COCCNC(N)NCCCCN; COC
    CN[C@@H](N)NCCCCN    		 (1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine
    28059 M3C
    DB08160
    ZINC000015894748    		 1 C8 H14 N2 O2 S2 InChI=1S/C8H14N2O2S2/c1-1
    3-4-2-6(9)8(11,12)7-10-3-
    5-14-7/h3,5-6,11-12H,2,4,
    9H2,1H3/t6-/m0/s1;
    NPPGNJAWTLSRQG-LURJTMIESA-N    		 CSCC[CH](N)C(O)(O)c1sccn1; CSCC[C@@H](C(
    c1nccs1)(O)O)N; CSCCC(C(c1nccs1)(O)O)N;
    CSCC[C@H](N)C(O)(O)c1sccn1; OC(O)(c1nccs
    1)C(N)CCSC    		 (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL
    28060 M3D 16 C28 H25 N3 O4 InChI=1S/C28H25N3O4/c29-1
    8-22-15-19(6-8-25(22)32)2
    0-5-7-23-24(28(33)30-9-10
    -31-11-13-34-14-12-31)16-
    21-3-1-2-4-26(21)35-27(23
    )17-20/h1-8,15-17,32H,9-1
    4H2,(H,30,33);
    WKDYAACRENBHRU-UHFFFAOYSA-N    		 c1ccc2c(c1)C=C(c3ccc(cc3O2)c4ccc(c(c4)C#
    N)O)C(=O)NCCN5CCOCC5; C2=C(C(=O)NCCN1CCO
    CC1)c4ccc(cc4Oc3c2cccc3)c5ccc(O)c(C#N)c5
    ; Oc1ccc(cc1C#N)c2ccc3c(Oc4ccccc4C=C3C(=
    O)NCCN5CCOCC5)c2    		 7-(3-cyano-4-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]dibenzo[b,f]oxepine-10-carboxamide
    28061 M3E
    CHEMBL3288032
    ZINC000000083106    		 1 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c13-9-
    6-8(11-10(14)12-9)7-4-2-1
    -3-5-7/h1-6H,(H2,11,12,13
    ,14);
    NCSMAVULYUCSMB-UHFFFAOYSA-N    		 c1ccc(cc1)C2=CC(=O)NC(=O)N2; O=C1NC(=O)C
    =C(N1)c2ccccc2    		 6-phenyl-1~{H}-pyrimidine-2,4-dione
    28062 M3F
    ZINC000012610356    		 2 C14 H9 F3 N2 O InChI=1S/C14H9F3N2O/c1-7-
    6-10(14(15,16)17)18-12-11
    (7)8-4-2-3-5-9(8)13(20)19
    -12/h2-6H,1H3,(H,18,19,20
    );
    DRKNNRNHSWAINH-UHFFFAOYSA-N    		 FC(F)(F)c3nc1c(c2c(C(=O)N1)cccc2)c(c3)C;
    Cc1cc(nc2c1-c3ccccc3C(=O)N2)C(F)(F)F; C
    c1cc(nc2NC(=O)c3ccccc3c12)C(F)(F)F    		 1-methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one
    28063 M3H
    CHEMBL274548
    ZINC000000154435    		 1 C9 H10 N2 InChI=1S/C9H10N2/c1-2-4-8
    (5-3-1)9-10-6-7-11-9/h1-5
    H,6-7H2,(H,10,11);
    BKCCAYLNRIRKDJ-UHFFFAOYSA-N    		 c1ccc(cc1)C2=NCCN2; C1CN=C(N1)c2ccccc2 2-phenyl-4,5-dihydro-1~{H}-imidazole
    28064 M3I
    CHEMBL3183354
    ZINC000016981047    		 5 C4 H6 N2 O InChI=1S/C4H6N2O/c1-3-2-4
    (5)6-7-3/h2H,1H3,(H2,5,6);
    FKPXGNGUVSHWQQ-UHFFFAOYSA-N    		 Cc1cc(no1)N; Cc1onc(N)c1; n1oc(cc1N)C 5-methyl-1,2-oxazol-3-amine
    28065 M3J
    CHEMBL4869271    		 1 C14 H11 Br N4 InChI=1S/C14H11BrN4/c15-9
    -6-7-12-11(8-9)13(16)19-1
    4(18-12)17-10-4-2-1-3-5-1
    0/h1-8H,(H3,16,17,18,19);
    MPGNABXYXOGUGH-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2nc3ccc(cc3c(n2)N)Br; Nc1nc(
    Nc2ccccc2)nc3ccc(Br)cc13; c3cc(Nc2nc1ccc
    (Br)cc1c(N)n2)ccc3    		 6-bromo-N~2~-phenylquinazoline-2,4-diamine
    28066 M3K
    CHEMBL2376668
    ZINC000095920681    		 1 C17 H17 F2 I N2 O4 InChI=1S/C17H17F2IN2O4/c1
    8-9-5-14(22-13-2-1-10(20)
    7-12(13)19)16(17(21)25)15
    (6-9)26-4-3-11(24)8-23/h1
    -2,5-7,11,22-24H,3-4,8H2,
    (H2,21,25)/t11-/m1/s1;
    HNTGGMMWHHPHAE-LLVKDONJSA-N    		 c1cc(c(cc1I)F)Nc2cc(cc(c2C(=O)N)OCCC(CO)
    O)F; NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC
    [CH](O)CO; NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)
    cc1OCC[C@@H](O)CO; Ic1ccc(c(F)c1)Nc2cc(F
    )cc(OCCC(O)CO)c2C(=O)N; c1cc(c(cc1I)F)Nc
    2cc(cc(c2C(=O)N)OCC[C@H](CO)O)F    		 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide
    28067 M3L
    CHEMBL1234168
    DB03977
    ZINC000001529747    		 7 C9 H21 N2 O2 InChI=1S/C9H20N2O2/c1-11(
    2,3)7-5-4-6-8(10)9(12)13/
    h8H,4-7,10H2,1-3H3/p+1/t8
    -/m0/s1;
    MXNRLFUSFKVQSK-QMMMGPOBSA-O    		 C[N+](C)(C)CCCC[C@H](N)C(O)=O; C[N+](C)(
    C)CCCC[C@@H](C(=O)O)N; C[N+](C)(C)CCCCC(
    C(=O)O)N; C[N+](C)(C)CCCC[CH](N)C(O)=O;
    O=C(O)C(N)CCCC[N+](C)(C)C    		 N-TRIMETHYLLYSINE
    28068 M3M 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)7(17)8(18)12(22-3)
    23-10-6(16)4(2-14)21-11(2
    0)9(10)19/h3-20H,1-2H2/t3
    -,4-,5-,6-,7+,8+,9+,10+,1
    1+,12-/m1/s1;
    QIGJYVCQYDKYDW-LBGGPIGOSA-N    		 OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)
    O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@
    H]1O; OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)O
    [CH](CO)[CH]2O)[CH](O)[CH](O)[CH]1O; C(C
    1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O
    )O; C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O
    1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O
    2)CO)O)O)O)O)O; O(C1C(O)C(O)OC(CO)C1O)C2
    OC(C(O)C(O)C2O)CO    		 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranose
    28069 M3N
    ZINC000034618848    		 2 C9 H15 N3 O6 InChI=1S/C9H15N3O6/c13-2-
    4-1-12(11-10-4)9-8(17)7(1
    6)6(15)5(3-14)18-9/h1,5-9
    ,13-17H,2-3H2/t5-,6-,7+,8
    +,9+/m1/s1;
    BHGZOVXPACYZLI-DFTQBPQZSA-N    		 c1c(nnn1[C@@H]2[C@H]([C@H]([C@@H]([C@H](
    O2)CO)O)O)O)CO; OC[CH]1O[CH]([CH](O)[CH]
    (O)[CH]1O)n2cc(CO)nn2; n1nn(cc1CO)C2OC(C
    (O)C(O)C2O)CO; OC[C@H]1O[C@@H]([C@@H](O)
    [C@@H](O)[C@@H]1O)n2cc(CO)nn2; c1c(nnn1C
    2C(C(C(C(O2)CO)O)O)O)CO    		 4-(hydroxymethyl)-1-(alpha-D-mannopyranosyl)-1H-1,2,3-triazole;
    4-(hydroxymethyl)-1-(alpha-D-mannosyl)-1H-1,2,3-triazole;
    4-(hydroxymethyl)-1-(D-mannosyl)-1H-1,2,3-triazole;
    4-(hydroxymethyl)-1-(mannosyl)-1H-1,2,3-triazole
    28070 M3O
    ZINC000263620818    		 0 C16 H23 N6 O9 P S InChI=1S/C16H23N6O9PS/c1-
    33-3-2-8(21-7-23)16(25)31
    -12-9(4-29-32(26,27)28)30
    -15(11(12)24)22-6-20-10-1
    3(17)18-5-19-14(10)22/h5-
    9,11-12,15,24H,2-4H2,1H3,
    (H,21,23)(H2,17,18,19)(H2
    ,26,27,28)/t8-,9+,11+,12+
    ,15+/m0/s1;
    NXOGAYJSSKEKJM-OPYVMVOTSA-N    		 CSCC[C@H](NC=O)C(=O)O[C@H]1[C@@H](O)[C@@
    H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc2
    3; P(OCC1C(C(C(O1)n2cnc3c(N)ncnc23)O)OC(
    =O)C(CCSC)NC=O)(O)(=O)O; CSCCC(C(=O)OC1C
    (OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O)NC=O;
    CSCC[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C
    @@H]1O)n2cnc3c2ncnc3N)COP(=O)(O)O)NC=O;
    CSCC[CH](NC=O)C(=O)O[CH]1[CH](O)[CH](O[C
    H]1CO[P](O)(O)=O)n2cnc3c(N)ncnc23    		 3'-O-(N-formyl-L-methionyl)adenosine 5'-(dihydrogen phosphate)
    28071 M3P 3 C7 H8 O4 InChI=1S/C7H8O4/c1-5(8)3-
    2-4-6(9)7(10)11/h2-4,9H,1
    H3,(H,10,11)/b3-2+,6-4+;
    HVZGWILTESYJSP-WJPDYIDTSA-N    		 CC(=O)C=CC=C(O)C(O)=O; CC(=O)\C=C\C=C(O)
    /C(O)=O; CC(=O)C=CC=C(C(=O)O)O; O=C(\C=C
    \C=C(\O)C(=O)O)C; CC(=O)\C=C\C=C(/C(=O)O
    )\O    		 (2E,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid
    28072 M3Q
    CHEMBL4472640
    ZINC000039256456    		 5 C10 H10 N O3 P InChI=1S/C10H10NO3P/c12-1
    5(13,14)7-9-4-1-3-8-5-2-6
    -11-10(8)9/h1-6H,7H2,(H2,
    12,13,14);
    JEAIVEQRSHHAIR-UHFFFAOYSA-N    		 O[P](O)(=O)Cc1cccc2cccnc12; c1cc2cccnc2c
    (c1)CP(=O)(O)O; C(c1cccc2cccnc12)P(O)(=O
    )O    		 [(quinolin-8-yl)methyl]phosphonic acid
    28073 M3R
    ZINC000058639145    		 1 C7 H17 N4 O4 P InChI=1S/C7H17N4O4P/c1-16
    (14,15)11-5(6(12)13)3-2-4
    -10-7(8)9/h5H,2-4H2,1H3,(
    H,12,13)(H4,8,9,10)(H2,11
    ,14,15)/t5-/m0/s1;
    BJBJPERGZRNAQZ-YFKPBYRVSA-N    		 [H]N=C(N)NCCCC(C(=O)O)NP(=O)(C)O; C[P@](
    O)(=O)N[C@@H](CCCNC(N)=N)C(O)=O; C[P](O)
    (=O)N[CH](CCCNC(N)=N)C(O)=O; O=P(O)(NC(C
    (=O)O)CCCNC(=[N@H])N)C; [H]/N=C(\N)/NCCC
    [C@@H](C(=O)O)N[P@@](=O)(C)O    		 Methyl phosphonated L-Arginine;
    (2S)-5-carbamimidamido-2-[(hydroxy-methyl-phosphoryl)amino]pentanoic acid
    28074 M3S
    CHEMBL1234172
    ZINC000000001221    		 1 C10 H10 O4 InChI=1S/C10H10O4/c1-6-4-
    3-5-8(10(12)13)9(6)14-7(2
    )11/h3-5H,1-2H3,(H,12,13);
    XRBMKGUDDJPAMH-UHFFFAOYSA-N    		 CC(=O)Oc1c(C)cccc1C(O)=O; Cc1cccc(c1OC(=
    O)C)C(=O)O; O=C(Oc1c(cccc1C)C(=O)O)C    		 2-(acetyloxy)-3-methylbenzoic acid
    28075 M3T
    ZINC000001574314    		 1 C7 H8 S InChI=1S/C7H8S/c1-6-3-2-4
    -7(8)5-6/h2-5,8H,1H3;
    WRXOZRLZDJAYDR-UHFFFAOYSA-N    		 Cc1cccc(c1)S; Sc1cc(ccc1)C; Cc1cccc(S)c1 3-methylbenzenethiol
    28076 M3U 2 C14 H15 F2 N5 O3 InChI=1S/C14H15F2N5O3/c1-
    17-12(22)11-3-8(24-14(15)
    16)6-21(11)13(23)7-2-9-10
    (18-4-7)5-19-20-9/h2,4-5,
    8,11,14H,3,6H2,1H3,(H,17,
    22)(H,19,20)/t8-,11+/m0/s
    1;
    IIQVNHRKCWVSPV-GZMMTYOYSA-N    		 CNC(=O)[C@H]1C[C@@H](CN1C(=O)c2cc3c(c[nH
    ]n3)nc2)OC(F)F; CNC(=O)[C@H]1C[C@@H](CN1
    C(=O)c2cnc3c[nH]nc3c2)OC(F)F; CNC(=O)C1C
    C(CN1C(=O)c2cc3c(c[nH]n3)nc2)OC(F)F; CNC
    (=O)[CH]1C[CH](CN1C(=O)c2cnc3c[nH]nc3c2)
    OC(F)F    		 (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide
    28077 M3V 0 C16 H16 N4 O4 InChI=1S/C16H16N4O4/c1-9(
    21)14(18)15-19-12(16(24)2
    0(15)8-13(22)23)6-10-2-4-
    11(7-17)5-3-10/h2-6,9,14,
    21H,8,18H2,1H3,(H,22,23)/
    b12-6-/t9-,14+/m1/s1;
    IPIWCCQKJIIXPN-XPXYSCHSSA-N    		 C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)C#N)C(=
    O)N1CC(O)=O; NC(C2=NC(=[C@H]c1ccc(cc1)C#
    N)C(N2CC(O)=O)=O)C(O)C; CC(C(C1=NC(=Cc2c
    cc(cc2)C#N)C(=O)N1CC(=O)O)N)O; C[C@H]([C
    @@H](C1=N/C(=C\c2ccc(cc2)C#N)/C(=O)N1CC(
    =O)O)N)O; C[C@@H](O)[C@H](N)C1=NC(=C\c2c
    cc(cc2)C#N)/C(=O)N1CC(O)=O    		 {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-cyanophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
    28078 M3W
    CHEMBL3098940
    ZINC000103235561    		 2 C16 H14 N2 O InChI=1S/C16H14N2O/c1-10-
    6-8-12(9-7-10)15-17-14-11
    (2)4-3-5-13(14)16(19)18-1
    5/h3-9H,1-2H3,(H,17,18,19
    );
    VKQCBCMAFAIWOE-UHFFFAOYSA-N    		 Cc1ccc(cc1)C2=Nc3c(cccc3C(=O)N2)C; Cc1cc
    c(cc1)C2=Nc3c(C)cccc3C(=O)N2    		 8-METHYL-2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE
    28079 M3X 0 C15 H27 N5 O9 P InChI=1S/C15H26N5O9P/c16-
    8(14(23)24)3-1-2-5-18-15-
    19-10(17)4-6-20(15)13-12(
    22)11(21)9(29-13)7-28-30(
    25,26)27/h4,6,8-9,11-13,2
    1-22H,1-3,5,7,16H2,(H5,17
    ,18,19,23,24,25,26,27)/p+
    1/t8-,9+,11+,12+,13+/m0/s
    1;
    HXUVGGWPASIJQK-IINAIABHSA-O    		 c1c[n+](c(nc1N)NCCCCC(C(=O)O)N)C2C(C(C(O
    2)COP(=O)(O)O)O)O; N[CH](CCCCNc1nc(N)cc[
    n+]1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]
    2O)C(O)=O; N[C@@H](CCCCNc1nc(N)cc[n+]1[C
    @@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]
    2O)C(O)=O; c1c[n+](c(nc1N)NCCCC[C@@H](C(
    =O)O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(
    =O)(O)O)O)O    		 (2~{S})-2-azanyl-6-[[4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]pyrimidin-1-ium-2-yl]amino]hexanoic acid;
    lysidine 5'-monophosphate
    28080 M3Y
    CHEMBL4475907    		 1 C15 H15 N7 O3 S InChI=1S/C15H15N7O3S/c16-
    13-20-14(18-11-6-8-12(9-7
    -11)26(17,24)25)21-22(13)
    15(23)19-10-4-2-1-3-5-10/
    h1-9H,(H,19,23)(H2,17,24,
    25)(H3,16,18,20,21);
    ZQFUBCAVNORBSG-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)S(=
    O)(=O)N)N; Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O
    )nn1C(=O)Nc3ccccc3; c3c(ccc(Nc2nc(N)n(C(
    Nc1ccccc1)=O)n2)c3)S(N)(=O)=O    		 5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide
    28081 M3Z 1 C13 H15 N3 O2 InChI=1S/C13H15N3O2/c1-16
    (8-10-5-3-2-4-6-10)9-11-7
    -12(17)15-13(18)14-11/h2-
    6H,7-9H2,1H3,(H,15,17,18);
    RNBXCVLIBKJIGQ-UHFFFAOYSA-N    		 CN(Cc1ccccc1)CC2=NC(=O)NC(=O)C2; CN(CC1=
    NC(=O)NC(=O)C1)Cc2ccccc2    		 6-[[methyl-(phenylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione
    28082 M40 3 C24 H35 N3 O8 S InChI=1S/C24H35N3O8S/c28-
    21-18(11-12-25-21)14-20(2
    3(30)36(32,33)34)26-22(29
    )19(13-16-7-3-1-4-8-16)27
    -24(31)35-15-17-9-5-2-6-1
    0-17/h2,5-6,9-10,16,18-20
    ,23,30H,1,3-4,7-8,11-15H2
    ,(H,25,28)(H,26,29)(H,27,
    31)(H,32,33,34)/t18-,19?,
    20?,23?/m0/s1;
    JRFNCWJMGHZHFL-VJWVULDSSA-N    		 OC([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCC
    C2)NC(=O)OCc3ccccc3)[S](O)(=O)=O; OC([C@
    H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2
    )NC(=O)OCc3ccccc3)[S](O)(=O)=O; c1ccc(cc
    1)COC(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O
    )C(O)S(=O)(=O)O; c1ccc(cc1)COC(=O)NC(CC2
    CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(O)
    S(=O)(=O)O; O=C(OCc1ccccc1)NC(C(=O)NC(CC
    2C(=O)NCC2)C(O)S(=O)(=O)O)CC3CCCCC3    		 (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    28083 M41
    CHEMBL2152428
    ZINC000095579462    		 1 C25 H33 Cl N4 O4 S InChI=1S/C25H33ClN4O4S/c1
    -17(2)23(29-35(33,34)16-1
    8-7-4-3-5-8-18)25(32)30-1
    2-6-9-22(30)24(31)28-15-2
    0-13-21(26)11-10-19(20)14
    -27/h3-5,7-8,10-11,13,17,
    22-23,29H,6,9,12,14-16,27
    H2,1-2H3,(H,28,31)/t22-,2
    3+/m0/s1;
    PWCVAVZHMMVMMM-XZOQPEGZSA-N    		 CC(C)[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(c
    cc2CN)Cl)NS(=O)(=O)Cc3ccccc3; O=C(NCc1cc
    (Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc
    2)C(C)C)CCC3; CC(C)[CH](N[S](=O)(=O)Cc1c
    cccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3
    CN; CC(C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C(
    =O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN; CC(
    C)C(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS
    (=O)(=O)Cc3ccccc3    		 N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
    28084 M42
    CHEMBL482693
    ZINC000045483732    		 3 C11 H9 N O3 InChI=1S/C11H9NO3/c1-6-4-
    9(13)12-10-7(6)2-3-8-11(1
    0)15-5-14-8/h2-4H,5H2,1H3
    ,(H,12,13);
    XCKXJOHJSMHNFE-UHFFFAOYSA-N    		 O=C1C=C(c3c(N1)c2OCOc2cc3)C; CC1=CC(=O)N
    c2c1ccc3c2OCO3; CC1=CC(=O)Nc2c3OCOc3ccc1
    2    		 6-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
    28085 M43 11 C43 H53 N6 Ni O13 S InChI=1S/C43H54N6O13S.Ni/
    c1-41(16-30(44)50)22(5-8-
    33(54)55)27-15-43-42(2,17
    -31(51)49-43)23(6-9-34(56
    )57)26(48-43)13-24-19(11-
    35(58)59)18(4-7-32(52)53)
    38(46-24)37-39-21(10-28(6
    3-3)40(37)62)20(12-36(60)
    61)25(47-39)14-29(41)45-2
    7;/h13,18-23,25,27-28H,4-
    12,14-17H2,1-3H3,(H9,44,4
    6,47,48,49,50,51,52,53,54
    ,55,56,57,58,59,60,61,62)
    ;/q;+2/p-1/t18-,19-,20-,2
    1-,22+,23+,25+,27-,28-,41
    -,42-,43-;/m0./s1;
    UOYNURPVGLQPFO-AEEVBHTRSA-M    		 CS[C@H]1C[C@H]2[C@H](CC(O)=O)[C@H]3CC4=N
    5|[Ni+]|67|N3=C2C(=C8[C@@H](CCC(O)=O)[C@
    H](CC(O)=O)C(=CC9=N|6[C@@]%10(C[C@H]5[C@
    @H](CCC(O)=O)[C@]4(C)CC(N)=O)NC(=O)C[C@@
    ]%10(C)[C@@H]9CCC(O)=O)[N@]78)C1=O; C[C@
    @]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C5=[
    N]4[Ni+]67[N]3=C([C@H]2CCC(=O)O)C=C8N6C(
    =C9C1=[N]7[C@H](C5)[C@H]([C@@H]1C[C@@H](
    C9=O)SC)CC(=O)O)[C@H]([C@@H]8CC(=O)O)CCC
    (=O)O)(C)CC(=O)N)CCC(=O)O; CS[CH]1C[CH]2
    [CH](CC(O)=O)[CH]3CC4=N5|[Ni+]|67|N3=C2C
    (=C8[CH](CCC(O)=O)[CH](CC(O)=O)C(=CC9=N|
    6[C]%10(C[CH]5[CH](CCC(O)=O)[C]4(C)CC(N)
    =O)NC(=O)C[C]%10(C)[CH]9CCC(O)=O)[N]78)C
    1=O; CC12CC(=O)NC13CC4C(C(C5=[N]4[Ni+]67
    [N]3=C(C2CCC(=O)O)C=C8N6C(=C9C1=[N]7C(C5
    )C(C1CC(C9=O)SC)CC(=O)O)C(C8CC(=O)O)CCC(
    =O)O)(C)CC(=O)N)CCC(=O)O; O=C(O)CC%10c1n
    6C(=C9C8=N7C(CC4=N3[Ni+]67n2c(c1)C(C5(CC
    (=O)NC25CC3C(CCC(=O)O)C4(C)CC(=O)N)C)CCC
    (=O)O)C(CC(=O)O)C8CC(SC)C9=O)C%10CCC(=O)
    O    		 (17[2]S)-17[2]-methylthio-coenzyme F43
    28086 M44
    ZINC000058639146    		 5 C6 H17 N2 O2 P InChI=1S/C6H17N2O2P/c1-5(
    2)7-11(9,10)8-6(3)4/h5-6H
    ,1-4H3,(H3,7,8,9,10);
    CAMCMEOOLQEXTO-UHFFFAOYSA-N    		 CC(C)NP(=O)(NC(C)C)O; CC(C)N[P](O)(=O)NC
    (C)C    		 N,N'-bis(1-methylethyl)phosphorodiamidic acid
    28087 M45 1 C6 H11 N5 InChI=1S/C6H11N5/c1-2-5(7
    -3-1)10-6-8-4-9-11-6/h4-5
    ,7H,1-3H2,(H2,8,9,10,11)/
    t5-/m0/s1;
    WNMXGGSUOUEZIK-YFKPBYRVSA-N    		 c1nc([nH]n1)N[C@H]2CCCN2; C1CN[CH](C1)Nc
    2[nH]ncn2; C1CN[C@H](C1)Nc2[nH]ncn2; c1n
    c([nH]n1)NC2CCCN2    		 ~{N}-[(2~{S})-pyrrolidin-2-yl]-1~{H}-1,2,4-triazol-5-amine
    28088 M46
    CHEMBL3139616
    ZINC000098209148    		 3 C20 H22 F N3 InChI=1S/C20H22FN3/c21-18
    -5-1-3-15(13-18)4-2-11-23
    -12-10-16-6-7-17-8-9-20(2
    2)24-19(17)14-16/h1,3,5-9
    ,13-14,23H,2,4,10-12H2,(H
    2,22,24);
    ZCQVAHWJMSLTRU-UHFFFAOYSA-N    		 Nc1ccc2ccc(CCNCCCc3cccc(F)c3)cc2n1; c1cc
    (cc(c1)F)CCCNCCc2ccc3ccc(nc3c2)N; Fc1ccc
    c(c1)CCCNCCc2cc3nc(ccc3cc2)N    		 7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine
    28089 M48
    CHEMBL3139679
    ZINC000098209149    		 8 C19 H20 F N3 InChI=1S/C19H20FN3/c20-17
    -3-1-2-14(12-17)8-10-22-1
    1-9-15-4-5-16-6-7-19(21)2
    3-18(16)13-15/h1-7,12-13,
    22H,8-11H2,(H2,21,23);
    UAVGQDSBRIPETE-UHFFFAOYSA-N    		 Nc1ccc2ccc(CCNCCc3cccc(F)c3)cc2n1; c1cc(
    cc(c1)F)CCNCCc2ccc3ccc(nc3c2)N; Fc1cccc(
    c1)CCNCCc2cc3nc(ccc3cc2)N    		 7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine
    28090 M49
    ZINC000101597988    		 4 C14 H17 N3 O3 InChI=1S/C14H17N3O3/c1-8(
    18)15-6-5-11-12-7-10(16-9
    (2)19)3-4-13(12)17-14(11)
    20/h3-4,7,11H,5-6H2,1-2H3
    ,(H,15,18)(H,16,19)(H,17,
    20)/t11-/m1/s1;
    AFKNIIZCTCAFIO-LLVKDONJSA-N    		 O=C(Nc1cc2c(cc1)NC(=O)C2CCNC(=O)C)C; CC(
    =O)NCCC1c2cc(ccc2NC1=O)NC(=O)C; CC(=O)NC
    C[C@H]1C(=O)Nc2ccc(NC(C)=O)cc12; CC(=O)N
    CC[C@@H]1c2cc(ccc2NC1=O)NC(=O)C; CC(=O)N
    CC[CH]1C(=O)Nc2ccc(NC(C)=O)cc12    		 N-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-indol-5-yl}acetamide
    28091 M4A
    CHEMBL595536
    ZINC000000157475    		 1 C10 H10 N2 InChI=1S/C10H10N2/c1-7-6-
    9(11)8-4-2-3-5-10(8)12-7/
    h2-6H,1H3,(H2,11,12);
    COCFIBRMFPWUDW-UHFFFAOYSA-N    		 Cc1cc(c2ccccc2n1)N; Cc1cc(N)c2ccccc2n1;
    n1c(cc(c2ccccc12)N)C    		 2-methylquinolin-4-amine
    28092 M4B 2 C11 H9 N3 O3 InChI=1S/C11H9N3O3/c1-7-1
    0(14(16)17)9(13-11(15)12-
    7)8-5-3-2-4-6-8/h2-6H,1H3
    ,(H,12,13,15);
    BMHIIRNFKJMVNM-UHFFFAOYSA-N    		 CC1=C(C(=NC(=O)N1)c2ccccc2)[N+](=O)[O-];
    CC1=C(C(=NC(=O)N1)c2ccccc2)[N+]([O-])=O    		 6-methyl-5-nitro-4-phenyl-1~{H}-pyrimidin-2-one
    28093 M4C 0 C11 H18 N3 O8 P InChI=1S/C11H18N3O8P/c1-1
    2-7-3-4-14(11(16)13-7)10-
    9(20-2)8(15)6(22-10)5-21-
    23(17,18)19/h3-4,6,8-10,1
    5H,5H2,1-2H3,(H,12,13,16)
    (H2,17,18,19)/t6-,8-,9-,1
    0-/m1/s1;
    GPJNLASIBKTFTM-PEBGCTIMSA-N    		 O=P(O)(O)OCC2OC(N1C(=O)N=C(NC)C=C1)C(OC)
    C2O; CNC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[
    P](O)(O)=O)[C@@H](O)[C@H]2OC; CNC1=NC(=O
    )N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]2OC; CNC1=NC(=O)N(C=C1)C2C(C(C(O2)CO
    P(=O)(O)O)O)OC; CNC1=NC(=O)N(C=C1)[C@H]2
    [C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)OC    		 N-methyl-2'-O-methylcytidine 5'-(dihydrogen phosphate)
    28094 M4D
    CHEMBL3622853
    ZINC000473113366    		 8 C18 H27 N3 InChI=1S/C18H27N3/c1-2-3-
    4-9-15-13-16-14(8-5-6-12-
    19)10-7-11-17(16)21-18(15
    )20/h7,10-11,13H,2-6,8-9,
    12,19H2,1H3,(H2,20,21);
    GHXJTPWIBLPAON-UHFFFAOYSA-N    		 CCCCCc1cc2c(CCCCN)cccc2nc1N; CCCCCc1cc2c
    (cccc2nc1N)CCCCN    		 5-(4-azanylbutyl)-3-pentyl-quinolin-2-amine
    28095 M4E
    ZINC000012235230    		 2 C9 H9 N3 O InChI=1S/C9H9N3O/c1-10-9(
    13)8-6-4-2-3-5-7(6)11-12-
    8/h2-5H,1H3,(H,10,13)(H,1
    1,12);
    WZVBKCJHULLMHK-UHFFFAOYSA-N    		 CNC(=O)c1n[nH]c2ccccc12; CNC(=O)c1c2cccc
    c2[nH]n1    		 ~{N}-methyl-2~{H}-indazole-3-carboxamide
    28096 M4F
    CHEMBL316498
    ZINC000000120453    		 1 C8 H5 F3 O3 InChI=1S/C8H5F3O3/c9-8(10
    ,11)14-6-3-1-5(2-4-6)7(12
    )13/h1-4H,(H,12,13);
    RATSANVPHHXDCT-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)O)OC(F)(F)F; OC(=O)c1ccc(O
    C(F)(F)F)cc1; FC(F)(F)Oc1ccc(cc1)C(=O)O    		 4-(trifluoromethoxy)benzoic acid
    28097 M4G
    CHEMBL4476380    		 1 C17 H17 N7 O6 S InChI=1S/C17H17N7O6S/c18-
    15-22-16(20-10-3-7-13(8-4
    -10)31(19,28)29)23-24(15)
    17(27)21-11-1-5-12(6-2-11
    )30-9-14(25)26/h1-8H,9H2,
    (H,21,27)(H,25,26)(H2,19,
    28,29)(H3,18,20,22,23);
    QQXWNIAQCDPFCH-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O
    )(=O)N)N)OCC(=O)O; O(c3ccc(NC(n1nc(nc1N)
    Nc2ccc(cc2)S(N)(=O)=O)=O)cc3)CC(O)=O; Nc
    1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3c
    cc(OCC(O)=O)cc3    		 [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
    28098 M4H
    CHEMBL3944613    		 4 C19 H19 N3 O4 InChI=1S/C19H19N3O4/c23-1
    5-11-21(10-14(16(15)24)18
    (25)26)12-19(6-1-2-7-19)2
    2-9-5-13-4-3-8-20-17(13)2
    2/h3-5,8-11,23H,1-2,6-7,1
    2H2,(H,25,26);
    OTPKNUJKFUZRDR-UHFFFAOYSA-N    		 c1cc2ccn(c2nc1)C3(CCCC3)CN4C=C(C(=O)C(=C
    4)O)C(=O)O; OC(=O)C1=CN(CC2(CCCC2)n3ccc4
    cccnc34)C=C(O)C1=O    		 5-oxidanyl-4-oxidanylidene-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid
    28099 M4I
    CHEMBL5209143    		 1 C11 H14 N4 O InChI=1S/C11H14N4O/c1-6(2
    )10-9-7(11(16)12-3)4-13-5
    -8(9)14-15-10/h4-6H,1-3H3
    ,(H,12,16)(H,14,15);
    GEGYOOMXCGLHBJ-UHFFFAOYSA-N    		 CC(C)c1c2c(cncc2[nH]n1)C(=O)NC; CNC(=O)c
    1cncc2[nH]nc(C(C)C)c12    		 ~{N}-methyl-3-propan-2-yl-1~{H}-pyrazolo[3,4-c]pyridine-4-carboxamide
    28100 M4J
    CHEMBL1650595
    ZINC000003960083    		 1 C26 H19 F3 N4 O InChI=1S/C26H19F3N4O/c27-
    26(28,29)24-14-23(33(32-2
    4)20-10-8-19(9-11-20)31-2
    5(34)15-30)18-7-12-22-17(
    13-18)6-5-16-3-1-2-4-21(1
    6)22/h1-14H,15,30H2,(H,31
    ,34);
    YULUCECVQOCQFQ-UHFFFAOYSA-N    		 NCC(=O)Nc1ccc(cc1)n2nc(cc2c3ccc4c(ccc5cc
    ccc45)c3)C(F)(F)F; c5cc4c3c(cc(c2n(c1ccc
    (NC(=O)CN)cc1)nc(C(F)(F)F)c2)cc3)ccc4cc5
    ; c1ccc2c(c1)ccc3c2ccc(c3)c4cc(nn4c5ccc(
    cc5)NC(=O)CN)C(F)(F)F    		 N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide
    28101 M4K 2 C15 H17 N3 O2 InChI=1S/C15H17N3O2/c19-1
    4-8-12(16-15(20)17-14)10-
    18(13-6-7-13)9-11-4-2-1-3
    -5-11/h1-5,13H,6-10H2,(H,
    17,19,20);
    DKPZCWNOVJTLGU-UHFFFAOYSA-N    		 c1ccc(cc1)CN(CC2=NC(=O)NC(=O)C2)C3CC3; O
    =C1CC(=NC(=O)N1)CN(Cc2ccccc2)C3CC3    		 6-[[cyclopropyl-(phenylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione
    28102 M4L 1 C14 H13 Br N2 O3 InChI=1S/C14H13BrN2O3/c1-
    20-12-5-6-16-8-11(12)17-1
    4(19)13(18)9-3-2-4-10(15)
    7-9/h2-8,13,18H,1H3,(H,17
    ,19)/t13-/m0/s1;
    SXIRQVINYJTTGB-ZDUSSCGKSA-N    		 COc1ccncc1NC(=O)[C@@H](O)c2cccc(Br)c2; C
    Oc1ccncc1NC(=O)[C@H](c2cccc(c2)Br)O; COc
    1ccncc1NC(=O)C(c2cccc(c2)Br)O; O=C(Nc1cn
    ccc1OC)C(O)c1cccc(Br)c1; COc1ccncc1NC(=O
    )[CH](O)c2cccc(Br)c2    		 (2S)-2-(3-bromophenyl)-2-hydroxy-N-(4-methoxypyridin-3-yl)acetamide
    28103 M4M
    CHEMBL2163818
    ZINC000020530820    		 2 C20 H15 N3 O7 S2 InChI=1S/C20H15N3O7S2/c21
    -18-15(32(28,29)30)9-14(2
    3-10-5-7-11(8-6-10)31(22,
    26)27)16-17(18)20(25)13-4
    -2-1-3-12(13)19(16)24/h1-
    9,23H,21H2,(H2,22,26,27)(
    H,28,29,30);
    RRARWTAYDLOASH-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(
    =O)O)Nc4ccc(cc4)S(=O)(=O)N; O=S(=O)(N)c1
    ccc(cc1)Nc4c3C(=O)c2ccccc2C(=O)c3c(c(c4)
    S(=O)(=O)O)N; Nc1c2C(=O)c3ccccc3C(=O)c2c
    (Nc4ccc(cc4)[S](N)(=O)=O)cc1[S](O)(=O)=O    		 1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid;
    1-amino-4-(4-aminosulfonyl)phenylamino-anthraquinone-2-sulfonic acid
    28104 M4N
    CHEMBL1995916
    ZINC000016957908    		 2 C11 H11 N3 O InChI=1S/C11H11N3O/c1-12-
    11(15)10-7-9(13-14-10)8-5
    -3-2-4-6-8/h2-7H,1H3,(H,1
    2,15)(H,13,14);
    JNPCKQOIIRKYRO-UHFFFAOYSA-N    		 CNC(=O)c1cc(n[nH]1)c2ccccc2; CNC(=O)c1[n
    H]nc(c1)c2ccccc2    		 ~{N}-methyl-3-phenyl-1~{H}-pyrazole-5-carboxamide
    28105 M4O 1 C49 H80 N5 O32 P InChI=1S/C49H80N5O32P/c1-
    16(2)9-8-10-17(3)11-12-74
    -23(42(68)69)15-76-87(72,
    73)86-47-37(38(85-48(52)7
    0)49(7,71)39(84-47)41(51)
    67)83-44-25(54-20(6)57)28
    (60)35(22(79-44)14-75-45-
    32(64)29(61)26(58)21(13-5
    5)78-45)81-43-24(53-19(5)
    56)27(59)34(18(4)77-43)80
    -46-33(65)30(62)31(63)36(
    82-46)40(50)66/h9,11,18,2
    1-39,43-47,55,58-65,71H,8
    ,10,12-15H2,1-7H3,(H2,50,
    66)(H2,51,67)(H2,52,70)(H
    ,53,56)(H,54,57)(H,68,69)
    (H,72,73)/b17-11-/t18-,21
    -,22-,23-,24-,25-,26-,27-
    ,28-,29+,30+,31-,32-,33-,
    34-,35-,36+,37-,38-,39-,4
    3+,44+,45-,46-,47-,49+/m1
    /s1;
    RAPYBPXXZJZLIC-LMVGRRJQSA-N    		 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C
    @@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C
    )O[C@@H]3[C@H]([C@]([C@H](O[C@@H]3O[P@@]
    (=O)(O)OC[C@H](C(=O)O)OC/C=C(/C)\CCC=C(C
    )C)C(=O)N)(C)O)OC(=O)N)CO[C@H]4[C@@H]([C
    @H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O
    [C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)N
    )O)O)O; O=C(O)C(OC/C=C(/C)CC\C=C(/C)C)CO
    P(=O)(O)OC5OC(C(=O)N)C(O)(C)C(OC(=O)N)C5
    OC4OC(COC1OC(C(O)C(O)C1O)CO)C(OC3OC(C)C(
    OC2OC(C(=O)N)C(O)C(O)C2O)C(O)C3NC(=O)C)C
    (O)C4NC(=O)C; C[C@H]1O[C@@H](O[C@H]2[C@H
    ](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@
    H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[
    C@H]4[C@H](O[C@H](C(N)=O)[C@@](C)(O)[C@@
    H]4OC(N)=O)O[P](O)(=O)OC[C@@H](OC\C=C(C)
    /CCC=C(C)C)C(O)=O)[C@H](NC(C)=O)[C@@H](O
    )[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O)
    [C@H]5O)C(N)=O; CC1C(C(C(C(O1)OC2C(OC(C(
    C2O)NC(=O)C)OC3C(C(C(OC3OP(=O)(O)OCC(C(=
    O)O)OCC=C(C)CCC=C(C)C)C(=O)N)(C)O)OC(=O)
    N)COC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)O)OC5C
    (C(C(C(O5)C(=O)N)O)O)O; C[CH]1O[CH](O[CH
    ]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO[CH]3
    O[CH](CO)[CH](O)[CH](O)[CH]3O)O[CH]4[CH]
    (O[CH](C(N)=O)[C](C)(O)[CH]4OC(N)=O)O[P]
    (O)(=O)OC[CH](OCC=C(C)CCC=C(C)C)C(O)=O)[
    CH](NC(C)=O)[CH](O)[CH]1O[CH]5O[CH]([CH]
    (O)[CH](O)[CH]5O)C(N)=O    		 (2R)-3-{[(S)-{[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-6-carbamoyl-4-(carbamoyloxy)-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}propanoic acid;
    Neryl Moenomycin A
    28106 M4P
    CHEMBL4539227    		 1 C18 H15 N7 O4 InChI=1S/C18H15N7O4/c19-9
    -11-1-3-12(4-2-11)21-17-2
    3-16(20)25(24-17)18(28)22
    -13-5-7-14(8-6-13)29-10-1
    5(26)27/h1-8H,10H2,(H,22,
    28)(H,26,27)(H3,20,21,23,
    24);
    TWAPQXNNCFSTFQ-UHFFFAOYSA-N    		 c1cc(ccc1C#N)Nc2nc(n(n2)C(=O)Nc3ccc(cc3)
    OCC(=O)O)N; Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O
    )Nc3ccc(OCC(O)=O)cc3; OC(COc1ccc(cc1)NC(
    n3c(nc(Nc2ccc(C#N)cc2)n3)N)=O)=O    		 [4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid
    28107 M4Q 2 C11 H13 N3 O2 S InChI=1S/C11H13N3O2S/c1-1
    4(5-8-2-3-17-7-8)6-9-4-10
    (15)13-11(16)12-9/h2-3,7H
    ,4-6H2,1H3,(H,13,15,16);
    MSXKBXFEBNYDJX-UHFFFAOYSA-N    		 CN(Cc1ccsc1)CC2=NC(=O)NC(=O)C2; CN(CC1=N
    C(=O)NC(=O)C1)Cc2cscc2    		 6-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione
    28108 M4R
    CHEMBL4084387    		 20 C22 H24 N4 O InChI=1S/C22H24N4O/c1-14-
    6-22(24)26-21-11-16(4-5-2
    0(14)21)13-27-19-9-17(7-1
    5(2)25-3)8-18(10-19)12-23
    /h4-6,8-11,15,25H,7,13H2,
    1-3H3,(H2,24,26)/t15-/m1/
    s1;
    PUGNZMCPLRURSU-OAHLLOKOSA-N    		 Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)
    NC)N; CN[C@H](C)Cc1cc(OCc2ccc3c(C)cc(N)n
    c3c2)cc(c1)C#N; Cc1cc(nc2c1ccc(c2)COc3cc
    (cc(c3)C#N)C[C@@H](C)NC)N; CN[CH](C)Cc1c
    c(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N; N#Cc
    1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3
    )C    		 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
    28109 M4S
    CHEMBL176402
    ZINC000000270975    		 3 C7 H9 N O3 S InChI=1S/C7H9NO3S/c1-11-6
    -2-4-7(5-3-6)12(8,9)10/h2
    -5H,1H3,(H2,8,9,10);
    MSFQEZBRFPAFEX-UHFFFAOYSA-N    		 COc1ccc(cc1)S(=O)(=O)N; COc1ccc(cc1)[S](
    N)(=O)=O    		 4-methoxybenzenesulfonamide
    28110 M4T
    CHEMBL12056
    ZINC000000152540    		 2 C7 H8 N2 O InChI=1S/C7H8N2O/c1-6(10)
    9-7-3-2-4-8-5-7/h2-5H,1H3
    ,(H,9,10);
    JVYIBLHBCPSTKF-UHFFFAOYSA-N    		 CC(=O)Nc1cccnc1 ~{N}-pyridin-3-ylethanamide
    28111 M4U
    CHEMBL5202831    		 1 C28 H28 F3 N5 O3 InChI=1S/C28H28F3N5O3/c1-
    17-32-6-8-35(17)14-19-11-
    23(25-16-34(2)33-26(25)28
    (29,30)31)22-5-7-36(27(37
    )24(22)12-19)15-18-9-20(3
    8-3)13-21(10-18)39-4/h6,8
    -13,16H,5,7,14-15H2,1-4H3;
    IJUGJEQXAKUEAB-UHFFFAOYSA-N    		 COc1cc(CN2CCc3c(cc(Cn4ccnc4C)cc3c5cn(C)n
    c5C(F)(F)F)C2=O)cc(OC)c1; FC(F)(F)c1nn(C
    )cc1c1cc(Cn2ccnc2C)cc2C(=O)N(Cc3cc(OC)cc
    (OC)c3)CCc12; Cc1nccn1Cc2cc(c3c(c2)C(=O)
    N(CC3)Cc4cc(cc(c4)OC)OC)c5cn(nc5C(F)(F)F
    )C    		 (5P)-2-[(3,5-dimethoxyphenyl)methyl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3,4-dihydroisoquinolin-1(2H)-one
    28112 M4V
    CHEMBL3318815
    ZINC000222801304    		 4 C18 H13 Br N4 O InChI=1S/C18H13BrN4O/c19-
    12-8-6-11(7-9-12)15-13(10
    -4-2-1-3-5-10)14-16(21-15
    )22-18(20)23-17(14)24/h1-
    9H,(H4,20,21,22,23,24);
    QRTLRDCVNXIKGA-UHFFFAOYSA-N    		 c1ccc(cc1)c2c3c([nH]c2c4ccc(cc4)Br)N=C(N
    C3=O)N; Brc4ccc(c2c(c1c(N=C(N)NC1=O)n2)c
    3ccccc3)cc4; NC1=Nc2[nH]c(c3ccc(Br)cc3)c
    (c4ccccc4)c2C(=O)N1    		 2-amino-6-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
    28113 M4X
    CHEMBL5169536    		 1 C10 H8 N4 O InChI=1S/C10H8N4O/c1-12-1
    0(15)8-6-13-14-3-2-7(5-11
    )4-9(8)14/h2-4,6H,1H3,(H,
    12,15);
    RRLLSCMBISBGGI-UHFFFAOYSA-N    		 CNC(=O)c1cnn2c1cc(cc2)C#N; CNC(=O)c1cnn2
    ccc(cc12)C#N    		 5-cyano-~{N}-methyl-pyrazolo[1,5-a]pyridine-3-carboxamide
    28114 M4Y
    CHEMBL388727
    ZINC000004492886    		 2 C15 H20 O3 InChI=1S/C15H20O3/c1-9-5-
    4-8-15(3)13(18-15)12-11(7
    -6-9)10(2)14(16)17-12/h5,
    11-13H,2,4,6-8H2,1,3H3/b9
    -5+/t11-,12-,13+,15+/m0/s
    1;
    KTEXNACQROZXEV-PVLRGYAZSA-N    		 CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C; C
    /C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](C
    C1)C(=C)C(=O)O3)C; C1(=C)\C(=O)OC2C3C(C)
    (CCC=C(C)CCC12)O3; CC1=CCC[C]2(C)O[CH]2[
    CH]3OC(=O)C(=C)[CH]3CC1; C\C1=C/CC[C@@]2
    (C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1    		 parthenolide;
    (1aR,4E,7aS,10aS,10bR)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1 aH)-one
    28115 M4Z
    ZINC000095921247    		 1 C24 H36 N6 O3 InChI=1S/C24H36N6O3/c1-2-
    27-20(31)15-28-21(17-6-4-
    3-5-7-17)24(33)30-13-12-1
    9(30)23(32)29-14-16-8-10-
    18(11-9-16)22(25)26/h8-11
    ,17,19,21,28H,2-7,12-15H2
    ,1H3,(H3,25,26)(H,27,31)(
    H,29,32)/t19-,21+/m0/s1;
    HLAUGXKHYADQDF-PZJWPPBQSA-N    		 CCNC(=O)CN[CH](C1CCCCC1)C(=O)N2CC[CH]2C(
    =O)NCc3ccc(cc3)C(N)=N; CCNC(=O)CNC(C1CCC
    CC1)C(=O)N2CCC2C(=O)NCc3ccc(cc3)C(=N)N;
    [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCN2C(=
    O)[C@@H](C3CCCCC3)NCC(=O)NCC)\N; CCNC(=O
    )CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NC
    c3ccc(cc3)C(N)=N; O=C(NCc1ccc(C(=[N@H])N
    )cc1)C3N(C(=O)C(NCC(=O)NCC)C2CCCCC2)CC3    		 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
    28116 M50 1 C13 H12 Cl N3 O InChI=1S/C13H12ClN3O/c1-9
    -7-15-16-8-12(9)17-13(18)
    6-10-3-2-4-11(14)5-10/h2-
    5,7-8H,6H2,1H3,(H,15,17,1
    8);
    VUGOQWLHGHMVIW-UHFFFAOYSA-N    		 Cc1cnncc1NC(=O)Cc2cccc(c2)Cl; Cc1cnncc1N
    C(=O)Cc2cccc(Cl)c2; Cc1cnncc1NC(=O)Cc1cc
    cc(Cl)c1    		 2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)acetamide
    28117 M51
    CHEMBL2147777
    DB11950
    ZINC000036520254    		 2 C22 H30 N6 O S InChI=1S/C22H30N6OS/c1-17
    -13-21(28(24-17)18-5-3-2-
    4-6-18)26-9-7-25(8-10-26)
    19-14-20(23-15-19)22(29)2
    7-11-12-30-16-27/h2-6,13,
    19-20,23H,7-12,14-16H2,1H
    3/t19-,20-/m0/s1;
    WGRQANOPCQRCME-PMACEKPBSA-N    		 O=C(N1CCSC1)C5NCC(N4CCN(c3cc(nn3c2ccccc2
    )C)CC4)C5; Cc1cc(n(n1)c2ccccc2)N3CCN(CC3
    )C4CC(NC4)C(=O)N5CCSC5; Cc1cc(n(n1)c2ccc
    cc2)N3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CC
    SC5; Cc1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O
    )N4CCSC4)n(n1)c5ccccc5; Cc1cc(N2CCN(CC2)
    [C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)n(n1)c5c
    cccc5    		 {(2S,4S)-4-[4-(3-methyl-1-phenyl-1H-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-yl}(1,3-thiazolidin-3-yl)methanone;
    Teneligliptin
    28118 M52
    CHEMBL3978318
    ZINC000020484256    		 8 C15 H17 Br N4 O4 S InChI=1S/C15H17BrN4O4S/c1
    -20(25(22,23)13-7-10(16)8
    -18-15(13)17)9-14(21)19-1
    1-3-5-12(24-2)6-4-11/h3-8
    H,9H2,1-2H3,(H2,17,18)(H,
    19,21);
    HMNYMNWOUAJOIH-UHFFFAOYSA-N    		 CN(CC(=O)Nc1ccc(cc1)OC)S(=O)(=O)c2cc(cnc
    2N)Br; C[N@@](CC(=O)Nc1ccc(cc1)OC)S(=O)(
    =O)c2cc(cnc2N)Br; COc1ccc(NC(=O)CN(C)[S]
    (=O)(=O)c2cc(Br)cnc2N)cc1; O=S(=O)(c1cc(
    Br)cnc1N)N(CC(=O)Nc2ccc(OC)cc2)C    		 N~2~-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-N-(4-methoxyphenyl)-N~2~-methylglycinamide
    28119 M53 1 C23 H22 F3 N7 O4 InChI=1S/C23H22F3N7O4/c1-
    21(2,3)37-20(36)28-22(18(
    35)27-19-29-31-32-30-19)1
    2-33(16-10-5-4-9-15(16)22
    )17(34)13-7-6-8-14(11-13)
    23(24,25)26/h4-11H,12H2,1
    -3H3,(H,28,36)(H2,27,29,3
    0,31,32,35)/t22-/m0/s1;
    RFHIEPXMXRQDKW-QFIPXVFZSA-N    		 CC(C)(C)OC(=O)N[C]1(CN(C(=O)c2cccc(c2)C(
    F)(F)F)c3ccccc13)C(=O)Nc4[nH]nnn4; CC(C)
    (C)OC(=O)N[C@]1(CN(C(=O)c2cccc(c2)C(F)(F
    )F)c3ccccc13)C(=O)Nc4[nH]nnn4; O=C(Nc1nn
    n[NH]1)C1(NC(=O)OC(C)(C)C)CN(C(=O)c2cccc
    (c2)C(F)(F)F)c2ccccc21; CC(C)(C)OC(=O)N[
    C@]1(CN(c2c1cccc2)C(=O)c3cccc(c3)C(F)(F)
    F)C(=O)Nc4[nH]nnn4; CC(C)(C)OC(=O)NC1(CN
    (c2c1cccc2)C(=O)c3cccc(c3)C(F)(F)F)C(=O)
    Nc4[nH]nnn4    		 tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate
    28120 M54
    CHEMBL249441
    ZINC000016052489    		 1 C25 H22 N4 O2 InChI=1S/C25H22N4O2/c26-8
    -2-4-17-11-22-23(16-3-1-5
    -19(30)9-16)14-27-25(31)2
    4(22)21-10-15(6-7-20(17)2
    1)18-12-28-29-13-18/h1,3,
    5-7,9-14,30H,2,4,8,26H2,(
    H,27,31)(H,28,29);
    BUSJQQYKXHYDNN-UHFFFAOYSA-N    		 O=C5c3c2c(ccc(c1cnnc1)c2)c(cc3C(c4cccc(O
    )c4)=CN5)CCCN; c1cc(cc(c1)O)C2=CNC(=O)c3
    c2cc(c4c3cc(cc4)c5c[nH]nc5)CCCN; NCCCc1c
    c2C(=CNC(=O)c2c3cc(ccc13)c4c[nH]nc4)c5cc
    cc(O)c5    		 6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
    28121 M55
    ZINC000095921558    		 1 C13 H16 O7 InChI=1S/C13H16O7/c14-8-9
    (15)11(20-12(17)10(8)16)1
    3(18)19-6-7-4-2-1-3-5-7/h
    1-5,8-12,14-17H,6H2/t8-,9
    -,10+,11-,12-/m0/s1;
    MYEUFSLWFIOAGY-SVNGYHJRSA-N    		 c1ccc(cc1)COC(=O)[C@@H]2[C@H]([C@@H]([C@
    H]([C@H](O2)O)O)O)O; c1ccc(cc1)COC(=O)C2
    C(C(C(C(O2)O)O)O)O; O[C@H]1O[C@@H]([C@@H
    ](O)[C@H](O)[C@H]1O)C(=O)OCc2ccccc2; O[C
    H]1O[CH]([CH](O)[CH](O)[CH]1O)C(=O)OCc2c
    cccc2    		 benzyl alpha-D-glucopyranuronate;
    Benzyl D-glucuronoate
    28122 M56
    CHEMBL5179886
    ZINC000033026339    		 1 C9 H8 N2 O S InChI=1S/C9H8N2OS/c1-10-9
    (12)6-2-3-7-8(4-6)13-5-11
    -7/h2-5H,1H3,(H,10,12);
    KSBMLBBPMOTYRO-UHFFFAOYSA-N    		 CNC(=O)c1ccc2c(c1)scn2; CNC(=O)c1ccc2ncs
    c2c1    		 ~{N}-methyl-1,3-benzothiazole-6-carboxamide
    28123 M57
    CHEMBL4449644    		 1 C19 H16 N8 O6 S InChI=1S/C19H16N8O6S/c20-
    17-25-18(22-11-5-7-13(8-6
    -11)34(21,31)32)26-27(17)
    19(30)23-12-3-1-10(2-4-12
    )15-24-14(9-33-15)16(28)2
    9/h1-9H,(H,23,30)(H,28,29
    )(H2,21,31,32)(H3,20,22,2
    5,26);
    SCZCTYREODBPFV-UHFFFAOYSA-N    		 OC(=O)c1nc(oc1)c2ccc(cc2)NC(n3nc(nc3N)Nc
    4ccc(cc4)S(N)(=O)=O)=O; c1cc(ccc1c2nc(co
    2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O
    )(=O)N)N; Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)
    nn1C(=O)Nc3ccc(cc3)c4occ(n4)C(O)=O    		 2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid
    28124 M58 2 C6 H8 N2 S InChI=1S/C6H8N2S/c7-6(9)5
    -2-1-3-8-4-5/h1-4,6,9H,7H
    2/t6-/m1/s1;
    FNWRZJSHJIXOOI-ZCFIWIBFSA-N    		 N[C@H](S)c1cccnc1; c1cc(cnc1)C(N)S; c1cc
    (cnc1)[C@H](N)S; N[CH](S)c1cccnc1    		 (~{R})-azanyl(pyridin-3-yl)methanethiol
    28125 M59
    ZINC000263620602    		 1 C13 H17 N5 O InChI=1S/C13H17N5O/c14-11
    -10-12(16-6-15-11)18(7-17
    -10)9-4-13(5-19)2-1-8(9)3
    -13/h6-9,19H,1-5H2,(H2,14
    ,15,16)/t8-,9-,13-/m0/s1;
    JHMDCTCOXQJTFX-RVBZMBCESA-N    		 Nc1ncnc2n(cnc12)[C@H]3C[C@]4(CO)CC[C@H]3
    C4; c1nc(c2c(n1)n(cn2)C3CC4(CCC3C4)CO)N;
    c1nc(c2c(n1)n(cn2)[C@H]3C[C@@]4(CC[C@H]
    3C4)CO)N; n1c(c2ncn(c2nc1)C4CC3(CO)CCC4C
    3)N; Nc1ncnc2n(cnc12)[CH]3C[C]4(CO)CC[CH
    ]3C4    		 [(1S,3S,4S)-3-(6-amino-9H-purin-9-yl)bicyclo[2.2.1]hept-1-yl]methanol
    28126 M5A
    CHEMBL253766
    ZINC000000057503    		 2 C14 H12 O3 S InChI=1S/C14H12O3S/c1-9(1
    4(16)17)10-4-6-11(7-5-10)
    13(15)12-3-2-8-18-12/h2-9
    H,1H3,(H,16,17)/t9-/m0/s1;
    MDKGKXOCJGEUJW-VIFPVBQESA-N    		 C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sccc2; CC
    (c1ccc(cc1)C(=O)c2cccs2)C(=O)O; O=C(c1cc
    c(cc1)C(C)C(O)=O)c2cccs2; C[C@@H](c1ccc(
    cc1)C(=O)c2cccs2)C(=O)O; C[CH](C(O)=O)c1
    ccc(cc1)C(=O)c2sccc2    		 (2S)-2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid;
    (S)-Suprofen
    28127 M5B 2 C7 H7 N3 O2 S2 InChI=1S/C7H7N3O2S2/c11-1
    4(12,6-2-1-5-13-6)10-7-8-
    3-4-9-7/h1-5H,(H2,8,9,10);
    ATSVZZXTTMVGSI-UHFFFAOYSA-N    		 c1cc(sc1)S(=O)(=O)Nc2[nH]ccn2; O=[S](=O)
    (Nc1[nH]ccn1)c2sccc2    		 ~{N}-(1~{H}-imidazol-2-yl)thiophene-2-sulfonamide
    28128 M5C 0 C12 H21 N O6 InChI=1S/C12H21NO6/c1-17-
    11(15)7-5-9(14)10(19-4-3-
    13)6-8(7)12(16)18-2/h7-10
    ,14H,3-6,13H2,1-2H3/t7-,8
    -,9-,10-/m0/s1;
    WYAPMBKZVWWHIJ-XKNYDFJKSA-N    		 COC(=O)C1CC(C(CC1C(=O)OC)OCCN)O; COC(=O)
    [CH]1C[CH](O)[CH](C[CH]1C(=O)OC)OCCN; CO
    C(=O)[C@H]1C[C@@H]([C@H](C[C@@H]1C(=O)OC
    )OCCN)O; O=C(OC)C1CC(OCCN)C(O)CC1C(=O)OC
    ; COC(=O)[C@H]1C[C@H](O)[C@H](C[C@@H]1C(
    =O)OC)OCCN    		 DIMETHYL(1S,2S,4S,5S)-4-(2-AMINOETHOXY)-5-HYDROXYCYCLOHEXANE-1,2-DICARBOXYLATE
    28129 M5D
    CHEMBL4634634    		 1 C19 H23 N7 O InChI=1S/C19H23N7O/c1-12-
    6-15(12)19(27)26-5-4-25(1
    0-13(26)2)17-9-21-16(7-20
    )18(23-17)14-8-22-24(3)11
    -14/h8-9,11-13,15H,4-6,10
    H2,1-3H3/t12-,13-,15-/m1/
    s1;
    GXEXIUKEWXZCEF-UMVBOHGHSA-N    		 C[CH]1C[CH]1C(=O)N2CCN(C[CH]2C)c3cnc(C#N
    )c(n3)c4cnn(C)c4; C[C@@H]1C[C@H]1C(=O)N2
    CCN(C[C@H]2C)c3cnc(c(n3)c4cnn(c4)C)C#N;
    C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc
    (C#N)c(n3)c4cnn(C)c4; c1(nc(cnc1C#N)N2CC
    (N(CC2)C(C3C(C3)C)=O)C)c4cnn(C)c4; CC1CC
    1C(=O)N2CCN(CC2C)c3cnc(c(n3)c4cnn(c4)C)C
    #N    		 5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile
    28130 M5E
    ZINC000032007013    		 3 C11 H15 N O InChI=1S/C11H15NO/c13-11(
    10-7-4-8-12-10)9-5-2-1-3-
    6-9/h1-3,5-6,10-13H,4,7-8
    H2/t10-,11-/m0/s1;
    YPMHBZQROFTOSU-QWRGUYRKSA-N    		 c1ccc(cc1)C(C2CCCN2)O; O[CH]([CH]1CCCN1)
    c2ccccc2; c1ccc(cc1)[C@@H]([C@@H]2CCCN2)
    O; O[C@H]([C@@H]1CCCN1)c2ccccc2    		 (~{S})-phenyl-[(2~{S})-pyrrolidin-2-yl]methanol
    28131 M5F
    ZINC000263621327    		 2 C7 H11 F N4 O2 InChI=1S/C7H11FN4O2/c8-5-
    3-12(2-4(10)1-9)7(14)11-6
    (5)13/h3-4H,1-2,9-10H2,(H
    ,11,13,14)/t4-/m0/s1;
    ZBKWVMMCABYTAU-BYPYZUCNSA-N    		 FC1=CN(C(=O)NC1=O)CC(N)CN; NC[CH](N)CN1C
    =C(F)C(=O)NC1=O; NC[C@H](N)CN1C=C(F)C(=O
    )NC1=O; C1=C(C(=O)NC(=O)N1CC(CN)N)F; C1=
    C(C(=O)NC(=O)N1C[C@H](CN)N)F    		 1-[(2S)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione
    28132 M5H 1 C10 H12 N4 InChI=1S/C10H12N4/c1-2-4-
    8-7(3-1)9(14-13-8)10-11-5
    -6-12-10/h1-4,10-12H,5-6H
    2,(H,13,14);
    UPWGIYRWPULZDG-UHFFFAOYSA-N    		 c1ccc2c(c1)c([nH]n2)C3NCCN3; C1CNC(N1)c2
    [nH]nc3ccccc23    		 3-imidazolidin-2-yl-2~{H}-indazole
    28133 M5I 1 C14 H13 Cl N2 O InChI=1S/C14H13ClN2O/c1-1
    0-5-6-16-9-11(10)7-14(18)
    17-13-4-2-3-12(15)8-13/h2
    -6,8-9H,7H2,1H3,(H,17,18);
    VKQLRXLEZSWDDW-UHFFFAOYSA-N    		 Cc1ccncc1CC(=O)Nc2cccc(c2)Cl; O=C(Cc1cnc
    cc1C)Nc1cccc(Cl)c1; Cc1ccncc1CC(=O)Nc2cc
    cc(Cl)c2    		 N-(3-chlorophenyl)-2-(4-methylpyridin-3-yl)acetamide
    28134 M5J
    ZINC000015671040    		 2 C15 H20 F N O InChI=1S/C15H20FNO/c1-15(
    2,3)14(18)17-9-5-8-13(17)
    11-6-4-7-12(16)10-11/h4,6
    -7,10,13H,5,8-9H2,1-3H3/t
    13-/m0/s1;
    KAKAXRVKJWUSTC-ZDUSSCGKSA-N    		 CC(C)(C)C(=O)N1CCC[C@H]1c2cccc(c2)F; CC(
    C)(C)C(=O)N1CCC[C@H]1c2cccc(F)c2; c2cc(c
    c(C1N(CCC1)C(C(C)(C)C)=O)c2)F; CC(C)(C)C
    (=O)N1CCCC1c2cccc(c2)F; CC(C)(C)C(=O)N1C
    CC[CH]1c2cccc(F)c2    		 1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
    28135 M5K
    CHEMBL2011275
    ZINC000001646696    		 1 C10 H10 N2 InChI=1S/C10H10N2/c1-7-6-
    10(11)12-9-5-3-2-4-8(7)9/
    h2-6H,1H3,(H2,11,12);
    LAKQBTPNPXHTNB-UHFFFAOYSA-N    		 Cc1cc(N)nc2ccccc12; Cc1cc(nc2c1cccc2)N 4-METHYLQUINOLIN-2-AMINE
    28136 M5L
    CHEMBL5182377    		 9 C14 H21 F2 N3 InChI=1S/C14H21F2N3/c1-11
    -9-12(18-13(17)10-11)3-2-
    6-19-7-4-14(15,16)5-8-19/
    h9-10H,2-8H2,1H3,(H2,17,1
    8);
    QUDAAAGCJFIIKZ-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1; Cc1cc(C
    CCN2CCC(F)(F)CC2)nc(N)c1; Cc1cc(nc(c1)N)
    CCCN2CCC(CC2)(F)F    		 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine
    28137 M5M
    ZINC000058631865    		 0 C11 H17 N4 O8 P InChI=1S/C11H17N4O8P/c1-5
    (16)13-8-9(17)6(4-22-24(1
    9,20)21)23-10(8)15-3-2-7(
    12)14-11(15)18/h2-3,6,8-1
    0,17H,4H2,1H3,(H,13,16)(H
    2,12,14,18)(H2,19,20,21)/
    t6-,8-,9-,10-/m1/s1;
    WPJHNTZXIXFENS-PEBGCTIMSA-N    		 CC(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC
    (=NC2=O)N)COP(=O)(O)O)O; CC(=O)N[C@@H]1[
    C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C
    C(=NC2=O)N; CC(=O)NC1C(C(OC1N2C=CC(=NC2=
    O)N)COP(=O)(O)O)O; O=C1N=C(N)C=CN1C2OC(C
    (O)C2NC(=O)C)COP(=O)(O)O; CC(=O)N[CH]1[C
    H](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC
    2=O)N    		 2'-(N-ACETAMIDE)-CYTIDINE-5'-MONOPHOSPHATE
    28138 M5N 1 C11 H16 N2 O InChI=1S/C11H16N2O/c1-7(2
    )10-8-5-3-4-6-9(8)12-11(1
    4)13-10/h7-8H,3-6H2,1-2H3
    /t8-/m0/s1;
    HEXVASBLYUHGSF-QMMMGPOBSA-N    		 CC(C)C1=NC(=O)N=C2C1CCCC2; CC(C)C1=NC(=O
    )N=C2CCCC[C@H]12; CC(C)C1=NC(=O)N=C2CCCC
    [CH]12    		 4-propan-2-yl-5,6,7,8-tetrahydro-4~{a}~{H}-quinazolin-2-one
    28139 M5O
    CHEMBL200715
    ZINC000000119985    		 1 C15 H14 O6 InChI=1S/C15H14O6/c16-8-4
    -11(18)9-6-13(20)15(21-14
    (9)5-8)7-1-2-10(17)12(19)
    3-7/h1-5,13,15-20H,6H2/t1
    3-,15+/m1/s1;
    PFTAWBLQPZVEMU-HIFRSBDPSA-N    		 c1cc(c(cc1[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O
    )O)O)O; c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)
    O)O)O; O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3c
    cc(O)c(O)c3; O[CH]1Cc2c(O)cc(O)cc2O[CH]1
    c3ccc(O)c(O)c3    		 (2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol;
    (-)-catechin
    28140 M5P
    DB08161
    ZINC000013472467    		 2 C12 H16 O2 S InChI=1S/C12H16O2S/c13-12
    (14)11(9-15)8-4-7-10-5-2-
    1-3-6-10/h1-3,5-6,11,15H,
    4,7-9H2,(H,13,14)/t11-/m1
    /s1;
    HEPZYEZEUMVYDV-LLVKDONJSA-N    		 c1ccc(cc1)CCC[C@H](CS)C(=O)O; c1ccc(cc1)
    CCCC(CS)C(=O)O; OC(=O)[CH](CS)CCCc1ccccc
    1; OC(=O)[C@@H](CS)CCCc1ccccc1; O=C(O)C(
    CCCc1ccccc1)CS    		 (S)-2-(MERCAPTOMETHYL)-5-PHENYLPENTANOIC ACID
    28141 M5R
    CHEMBL5095164    		 1 C17 H24 F N3 O4 S InChI=1S/C17H24FN3O4S/c1-
    10(2)5-6-19-12-4-3-11-7-1
    4(22)17(16(18)13(11)8-12)
    21-9-15(23)20-26(21,24)25
    /h7,10,12,19,22H,3-6,8-9H
    2,1-2H3,(H,20,23)/t12-/m1
    /s1;
    DVFCRTGTEXUFIN-GFCCVEGCSA-N    		 CC(C)CCN[CH]1CCc2cc(O)c(N3CC(=O)N[S]3(=O
    )=O)c(F)c2C1; O=C1CN(c2c(F)c3CC(NCCC(C)C
    )CCc3cc2O)S(=O)(=O)N1; CC(C)CCN[C@@H]1CC
    c2cc(c(c(c2C1)F)N3CC(=O)NS3(=O)=O)O; CC(
    C)CCN[C@@H]1CCc2cc(O)c(N3CC(=O)N[S]3(=O)
    =O)c(F)c2C1; CC(C)CCNC1CCc2cc(c(c(c2C1)F
    )N3CC(=O)NS3(=O)=O)O    		 5-{(7R)-1-fluoro-3-hydroxy-7-[(3-methylbutyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl}-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
    28142 M5T
    CHEMBL220940
    ZINC000013519607    		 1 C10 H17 N2 O15 P3 InChI=1S/C10H17N2O15P3/c1
    -4-2-12(10(16)11-8(4)15)9
    -7(14)6(13)5(25-9)3-24-29
    (20,21)27-30(22,23)26-28(
    17,18)19/h2,5-7,9,13-14H,
    3H2,1H3,(H,20,21)(H,22,23
    )(H,11,15,16)(H2,17,18,19
    )/t5-,6-,7-,9-/m1/s1;
    RZCIEJXAILMSQK-JXOAFFINSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
    ; CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O
    )OP(=O)(O)OP(=O)(O)O)O)O; C(OP(=O)(O)OP(
    O)(=O)OP(O)(O)=O)C2C(C(C(N1C=C(C)C(NC1=O
    )=O)O2)O)O; CC1=CN([CH]2O[CH](CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)
    C(=O)NC1=O; CC1=CN([C@@H]2O[C@H](CO[P](O
    )(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C
    @H]2O)C(=O)NC1=O    		 5-Methyluridine triphosphate
    28143 M5U 1 C38 H42 N2 O12 InChI=1S/C38H42N2O12/c1-5
    -17-27(41)33(37(45)47-3)2
    9-19-13-9-7-11-15-22-32-4
    0-26(24-50-32)36(44)52-30
    (34(38(46)48-4)28(42)18-6
    -2)20-14-10-8-12-16-21-31
    -39-25(23-49-31)35(43)51-
    29/h5-18,21-24,27-30,33-3
    4,41-42H,19-20H2,1-4H3/b1
    1-7+,12-8+,13-9-,14-10-,1
    7-5+,18-6+,21-16+,22-15+/
    t27-,28-,29-,30-,33-,34-/
    m0/s1;
    ILLJCNVLLYJJLU-RNYWGXLASA-N    		 COC(=O)[C@@H]([C@@H](O)\C=C\C)[C@@H]1C\C
    =C/C=C/C=C/c2occ(n2)C(=O)O[C@@H](C\C=C/C
    =C/C=C/c3occ(n3)C(=O)O1)[C@H]([C@@H](O)\
    C=C\C)C(=O)OC; CC=CC(C(C1CC=CC=CC=Cc2nc(
    co2)C(=O)OC(CC=CC=CC=Cc3nc(co3)C(=O)O1)C
    (C(C=CC)O)C(=O)OC)C(=O)OC)O; C/C=C/[C@H]
    (O)[C@H](C(=O)OC)[C@H]1OC(=O)c2nc(oc2)/C
    =C/C=C/C=C\C[C@H](OC(=O)c3nc(oc3)/C=C/C=
    C/C=C\C1)[C@@H](C(=O)OC)[C@@H](O)/C=C/C;
    COC(=O)[CH]([CH](O)C=CC)[CH]1CC=CC=CC=C
    c2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C
    (=O)O1)[CH]([CH](O)C=CC)C(=O)OC    		 dimethyl 2,2'-((12Z,122Z,4S,6Z,8E,10E,15S,17Z,19E,21E)-2,13-dioxo-3,14-dioxa-1(4,2),12(2,4)-dioxazolacyclodocosaphane-6,8,10,17,19,21-hexaene-4,15-diyl)(2S,2'S,3S,3'S,4E,4'E)-bis(3-hydroxyhex-4-enoate);
    methyl (E,2S,3S)-2-[(4S,6Z,8E,10E,18S,20Z,22E,24E)-18-[(E,2S,3S)-1-methoxy-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-oxidanyl-hex-4-enoate
    28144 M5V
    CHEMBL4648691    		 1 C21 H17 Cl N6 InChI=1S/C21H17ClN6/c22-1
    6-4-1-5-17(7-16)27-12-19-
    8-18(27)13-28(19)21-15(9-
    23)11-25-20(26-21)14-3-2-
    6-24-10-14/h1-7,10-11,18-
    19H,8,12-13H2/t18-,19-/m0
    /s1;
    LYMCCCUAFBZMES-OALUTQOASA-N    		 c1cc(cc(c1)Cl)N2CC3CC2CN3c4c(cnc(n4)c5cc
    cnc5)C#N; Clc1cccc(c1)N2C[CH]3C[CH]2CN3c
    4nc(ncc4C#N)c5cccnc5; Clc1cccc(c1)N2C[C@
    @H]3C[C@H]2CN3c4nc(ncc4C#N)c5cccnc5; c1c
    c(cc(c1)Cl)N2C[C@@H]3C[C@H]2CN3c4c(cnc(n
    4)c5cccnc5)C#N; C1N(C2CC1N(C2)c3cc(ccc3)
    Cl)c5nc(c4cnccc4)ncc5C#N    		 4-[(1S,4S)-5-(3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carbonitrile
    28145 M5W
    CHEMBL4440460    		 2 C15 H20 N4 O2 InChI=1S/C15H20N4O2/c1-15
    (2,3)19-13(16)11(14(17)20
    )12(18-19)9-6-5-7-10(8-9)
    21-4/h5-8H,16H2,1-4H3,(H2
    ,17,20);
    QDGDUSBCURLURJ-UHFFFAOYSA-N    		 COc1cccc(c1)c2nn(c(N)c2C(N)=O)C(C)(C)C;
    CC(C)(C)n1c(c(c(n1)c2cccc(c2)OC)C(=O)N)N    		 5-amino-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxamide
    28146 M5X 1 C8 H8 N2 O4 S InChI=1S/C8H8N2O4S/c9-15(
    13,14)4-1-2-6-5(3-4)7(11)
    8(12)10-6/h1-3,7,11H,(H,1
    0,12)(H2,9,13,14)/t7-/m0/
    s1;
    KJMQFACDQCJBET-ZETCQYMHSA-N    		 c1cc2c(cc1S(=O)(=O)N)C(C(=O)N2)O; N[S](=
    O)(=O)c1ccc2NC(=O)[CH](O)c2c1; NS(=O)(=O
    )c1cc2c(cc1)NC(=O)C2O; c1cc2c(cc1S(=O)(=
    O)N)[C@@H](C(=O)N2)O; N[S](=O)(=O)c1ccc2
    NC(=O)[C@@H](O)c2c1    		 (3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
    28147 M5Y
    ZINC000000409200    		 0 C7 H7 F2 N InChI=1S/C7H7F2N/c8-6-2-1
    -5(4-10)7(9)3-6/h1-3H,4,1
    0H2;
    QDZZDVQGBKTLHV-UHFFFAOYSA-N    		 C(c1ccc(F)cc1F)N; NCc1ccc(F)cc1F; c1cc(c
    (cc1F)F)CN    		 1-(2,4-difluorophenyl)methanamine
    28148 M5Z
    ZINC000263620627    		 0 C32 H53 N5 O14 InChI=1S/C32H53N5O14/c33-
    9-15-22(40)23(41)19(36)30
    (45-15)50-27-16(10-38)46-
    32(25(27)43)51-29-21(39)1
    3(34)8-14(35)26(29)49-31-
    20(37)24(42)28-17(47-31)1
    1-44-18(48-28)7-6-12-4-2-
    1-3-5-12/h1-5,13-32,38-43
    H,6-11,33-37H2/t13-,14+,1
    5+,16-,17-,18-,19-,20-,21
    +,22-,23-,24-,25-,26-,27-
    ,28-,29-,30-,31-,32+/m1/s
    1;
    JVOSAEIJIXVWJU-TZWNKDFKSA-N    		 c1ccc(cc1)CC[C@@H]2OC[C@@H]3[C@@H](O2)[C
    @@H]([C@H]([C@H](O3)O[C@@H]4[C@H](C[C@H]
    ([C@@H]([C@H]4O[C@H]5[C@@H]([C@@H]([C@H]
    (O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@@H
    ](O6)CN)O)O)N)O)O)N)N)N)O; c1ccc(cc1)CCC
    2OCC3C(O2)C(C(C(O3)OC4C(CC(C(C4OC5C(C(C(
    O5)CO)OC6C(C(C(C(O6)CN)O)O)N)O)O)N)N)N)O
    ; NC[CH]1O[CH](O[CH]2[CH](CO)O[CH](O[CH]
    3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH]5
    CO[CH](CCc6ccccc6)O[CH]5[CH](O)[CH]4N)[C
    H]2O)[CH](N)[CH](O)[CH]1O; NC[C@@H]1O[C@
    H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@
    @H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@
    @H]5CO[C@@H](CCc6ccccc6)O[C@H]5[C@H](O)[
    C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1
    O; O4C(OC3C(N)CC(N)C(O)C3OC2OC(CO)C(OC1O
    C(CN)C(O)C(O)C1N)C2O)C(N)C(O)C5OC(OCC45)
    CCc6ccccc6    		 (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranoside
    28149 M60 0 C32 H41 N5 O11 InChI=1S/C32H41N5O11/c1-2
    0(2)28(35-29(44)23(13-14-
    26(40)41)34-32(47)48-19-2
    2-11-7-4-8-12-22)31(46)36
    -37(18-27(42)43)25(39)17-
    24(38)30(45)33-16-15-21-9
    -5-3-6-10-21/h3-12,20,23-
    24,28,38H,13-19H2,1-2H3,(
    H,33,45)(H,34,47)(H,35,44
    )(H,36,46)(H,40,41)(H,42,
    43)/t23-,24-,28-/m0/s1;
    WAYWBQVKFMZBCU-QONNDPFASA-N    		 CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC
    c1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[C@H](O)C
    (=O)NCCc2ccccc2; CC(C)C(C(=O)NN(CC(=O)O)
    C(=O)CC(C(=O)NCCc1ccccc1)O)NC(=O)C(CCC(=
    O)O)NC(=O)OCc2ccccc2; CC(C)[CH](NC(=O)[C
    H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(
    O)=O)C(=O)C[CH](O)C(=O)NCCc2ccccc2; CC(C
    )[C@@H](C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(=
    O)NCCc1ccccc1)O)NC(=O)[C@H](CCC(=O)O)NC(
    =O)OCc2ccccc2; O=C(NCCc1ccccc1)C(O)CC(=O
    )N(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CCC(
    =O)O)C(C)C)CC(=O)O    		 (4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;
    Cbz-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph
    28150 M61
    CHEMBL1802917
    ZINC000072139828    		 1 C28 H32 N6 O5 S InChI=1S/C28H32N6O5S/c1-3
    3(17-24-18-38-10-11-39-24
    )40(36,37)32-22-4-2-19-3-
    5-27-26(28(35)25(19)13-22
    )12-20(14-30-27)21-15-31-
    34(16-21)23-6-8-29-9-7-23
    /h2-5,12-16,23-24,29,32H,
    6-11,17-18H2,1H3/t24-/m1/
    s1;
    IVWIPVHBADPMSP-XMMPIXPASA-N    		 CN(CC1COCCO1)S(=O)(=O)Nc2ccc3c(c2)C(=O)c
    4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6; CN(C[CH]
    1COCCO1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(
    =O)c3c2)c5cnn(c5)C6CCNCC6; CN(C[C@@H]1CO
    CCO1)S(=O)(=O)Nc2ccc3c(c2)C(=O)c4cc(cnc4
    C=C3)c5cnn(c5)C6CCNCC6; CN(C[C@@H]1COCCO
    1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c
    2)c5cnn(c5)C6CCNCC6; O=C4c1cc(ccc1C=Cc5n
    cc(c2cn(nc2)C3CCNCC3)cc45)NS(=O)(=O)N(CC
    6OCCOC6)C    		 N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide
    28151 M62
    CHEMBL4091981    		 4 C16 H14 F N3 InChI=1S/C16H14FN3/c17-13
    -2-1-3-14(9-13)19-10-11-4
    -5-12-6-7-16(18)20-15(12)
    8-11/h1-9,19H,10H2,(H2,18
    ,20);
    UVVDQBVYPPCDJF-UHFFFAOYSA-N    		 Nc1ccc2ccc(CNc3cccc(F)c3)cc2n1; n1c2c(cc
    c1N)ccc(c2)CNc3cc(ccc3)F; c1cc(cc(c1)F)N
    Cc2ccc3ccc(nc3c2)N    		 7-{[(3-fluorophenyl)amino]methyl}quinolin-2-amine
    28152 M63 3 C42 H49 Cl N8 O6 S InChI=1S/C42H49ClN8O6S/c4
    3-33-2-1-3-36(26-33)58(56
    ,57)49-38-25-30-10-14-35(
    15-11-30)47-40(53)17-19-5
    1-22-20-50(21-23-51)18-16
    -39(52)46-34-12-8-29(9-13
    -34)24-37(48-42(38)55)41(
    54)45-28-32-6-4-31(27-44)
    5-7-32/h1-15,26,37-38,49H
    ,16-25,27-28,44H2,(H,45,5
    4)(H,46,52)(H,47,53)(H,48
    ,55)/t37-,38+/m0/s1;
    MOWPRAIYZNOARA-QPPIDDCLSA-N    		 c1cc(cc(c1)Cl)S(=O)(=O)N[C@@H]2Cc3ccc(cc
    3)NC(=O)CCN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H]
    (NC2=O)C(=O)NCc6ccc(cc6)CN)CC4; NCc1ccc(
    CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)C
    CC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6cccc(
    Cl)c6)C(=O)N2)cc5)cc3)cc1; c1cc(cc(c1)Cl
    )S(=O)(=O)NC2Cc3ccc(cc3)NC(=O)CCN4CCN(CC
    C(=O)Nc5ccc(cc5)CC(NC2=O)C(=O)NCc6ccc(cc
    6)CN)CC4; NCc1ccc(cc1)CNC(=O)C1Cc2ccc(NC
    (=O)CCN3CCN(CCC(=O)Nc4ccc(CC(NS(=O)(=O)c
    5cccc(Cl)c5)C(=O)N1)cc4)CC3)cc2; NCc1ccc
    (CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CC4)CC
    C(=O)Nc5ccc(C[CH](N[S](=O)(=O)c6cccc(Cl)
    c6)C(=O)N2)cc5)cc3)cc1    		 (6S,9R,19S,22R)-N-{[4-(aminomethyl)phenyl]methyl}-22-[(3-chlorobenzene-1-sulfonyl)amino]-3,12,21-trioxo-2,6,9,13,20-pentaazatetracyclo[22.2.2.2~6,9~.2~14,17~]dotriaconta-1(26),14,16,24,27,29-hexaene-19-carboxamide
    28153 M64 0 C10 H18 N2 O3 InChI=1S/C10H18N2O3/c1-7-
    4-2-3-5-12(7)9(13)6-8(11)
    10(14)15/h7-8H,2-6,11H2,1
    H3,(H,14,15)/t7-,8-/m0/s1;
    QRGCQWGDUNCKGH-YUMQZZPRSA-N    		 C[C@H]1CCCCN1C(=O)C[C@@H](C(=O)O)N; CC1C
    CCCN1C(=O)CC(C(=O)O)N; C[C@H]1CCCCN1C(=O
    )C[C@H](N)C(O)=O; C[CH]1CCCCN1C(=O)C[CH]
    (N)C(O)=O; C1CCN(C(C)C1)C(CC(C(=O)O)N)=O    		 (2S)-2-amino-4-[(2S)-2-methylpiperidin-1-yl]-4-oxobutanoic acid
    28154 M65 2 C12 H20 N2 O2 InChI=1S/C12H20N2O2/c1-2-
    16-12(15)7-5-3-4-6-9-14-1
    0-8-13-11-14/h8,10-11H,2-
    7,9H2,1H3;
    IGQBGUMGRVQYDB-UHFFFAOYSA-N    		 CCOC(=O)CCCCCCn1ccnc1 ethyl 7-imidazol-1-ylheptanoate
    28155 M66
    ZINC000058631870    		 1 C40 H58 N6 O6 InChI=1S/C40H58N6O6/c1-8-
    14-28(34(48)36(50)41-18-9
    -2)42-35(49)33-31-27(40(3
    1,6)7)22-46(33)37(51)32(2
    6-20-24-15-10-11-16-25(24
    )21-26)44-38(52)43-29(39(
    3,4)5)23-45-19-13-12-17-3
    0(45)47/h9-11,15-16,26-29
    ,31-33H,2,8,12-14,17-23H2
    ,1,3-7H3,(H,41,50)(H,42,4
    9)(H2,43,44,52)/t27-,28-,
    29+,31-,32-,33-/m0/s1;
    CRMSMBCBPAEBQR-MUIHSLIFSA-N    		 CCC[C@@H](C(=O)C(=O)NCC=C)NC(=O)[C@@H]1[
    C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C3Cc4c
    cccc4C3)NC(=O)N[C@H](CN5CCCCC5=O)C(C)(C)
    C; CCC[CH](NC(=O)[CH]1[CH]2[CH](CN1C(=O)
    [CH](NC(=O)N[CH](CN3CCCCC3=O)C(C)(C)C)C4
    Cc5ccccc5C4)C2(C)C)C(=O)C(=O)NCC=C; CCC[
    C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[
    C@@H](NC(=O)N[C@H](CN3CCCCC3=O)C(C)(C)C)
    C4Cc5ccccc5C4)C2(C)C)C(=O)C(=O)NCC=C; CC
    CC(C(=O)C(=O)NCC=C)NC(=O)C1C2C(C2(C)C)CN
    1C(=O)C(C3Cc4ccccc4C3)NC(=O)NC(CN5CCCCC5
    =O)C(C)(C)C
    28156 M67
    ZINC000095921231    		 1 C25 H38 N6 O3 InChI=1S/C25H38N6O3/c1-2-
    13-28-21(32)16-29-22(18-6
    -4-3-5-7-18)25(34)31-14-1
    2-20(31)24(33)30-15-17-8-
    10-19(11-9-17)23(26)27/h8
    -11,18,20,22,29H,2-7,12-1
    6H2,1H3,(H3,26,27)(H,28,3
    2)(H,30,33)/t20-,22+/m0/s
    1;
    YEOMROVWVBLQCS-RBBKRZOGSA-N    		 CCCNC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NC
    c3ccc(cc3)C(=N)N; CCCNC(=O)CN[C@H](C1CCC
    CC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)
    =N; O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)
    C(NCC(=O)NCCC)C2CCCCC2)CC3; CCCNC(=O)CN[
    CH](C1CCCCC1)C(=O)N2CC[CH]2C(=O)NCc3ccc(
    cc3)C(N)=N; [H]/N=C(/c1ccc(cc1)CNC(=O)[C
    @@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)NCC
    C)\N    		 (2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{[2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CARBOXAMIDE
    28157 M68
    CHEMBL3139682
    ZINC000098209150    		 2 C19 H20 Cl N3 InChI=1S/C19H20ClN3/c20-1
    7-3-1-2-14(12-17)8-10-22-
    11-9-15-4-5-16-6-7-19(21)
    23-18(16)13-15/h1-7,12-13
    ,22H,8-11H2,(H2,21,23);
    LTZZOZXCYRCKFV-UHFFFAOYSA-N    		 Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1; Clc1
    cccc(c1)CCNCCc2cc3nc(ccc3cc2)N; c1cc(cc(
    c1)Cl)CCNCCc2ccc3ccc(nc3c2)N    		 7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-amine
    28158 M69 1 C13 H11 Cl O3 InChI=1S/C13H11ClO3/c14-1
    0-3-1-8(2-4-10)9-5-12(16)
    11(7-15)13(17)6-9/h1-4,7,
    9,15H,5-6H2/b11-7-/t9-/m0
    /s1;
    ZUPIYVJLAOGIAC-MKVDPYIPSA-N    		 c1cc(ccc1C2CC(=O)C(=CO)C(=O)C2)Cl; O[CH]
    =[C@@]1C(=O)C[CH](CC1=O)c2ccc(Cl)cc2; O[
    CH]=[C]1C(=O)C[CH](CC1=O)c2ccc(Cl)cc2; C
    lc1ccc(cc1)C1CC(=O)/C(=C\O)C(=O)C1    		 (2seqTrans,5S)-5-(4-chlorophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
    28159 M6A
    ZINC000263621021    		 1 C33 H57 N5 O10 InChI=1S/C33H57N5O10/c1-1
    2-16-44-25-20(5)24(46-30(
    41)37-15-14-36-28(34)38-2
    9(40)35-11)21(6)27(39)45-
    22(13-2)33(10,43)26-19(4)
    23(47-31(7,8)48-26)18(3)1
    7-32(25,9)42/h1,18-26,42-
    43H,13-17H2,2-11H3,(H,37,
    41)(H4,34,35,36,38,40)/t1
    8-,19+,20+,21-,22-,23+,24
    +,25-,26-,32-,33-/m1/s1;
    SBGLRABPWTXSFY-LHLJHVOGSA-N    		 [H]/N=C(\NCCNC(=O)O[C@H]1[C@@H]([C@H]([C
    @](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](
    OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C
    )O)OCC#C)C)/NC(=O)NC; CNC(N\C(=N)NCCNC(O
    C2C(C)C(OC(CC)C(C)(O)C1C(C)C(OC(O1)(C)C)
    C(C)CC(C(C2C)OCC#C)(O)C)=O)=O)=O; CCC1C(
    C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCNC
    (=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C
    )(C)O; CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=
    O)NCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C
    )[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@
    H]([C@H]2C)[C@]1(C)O; CC[CH]1OC(=O)[CH](
    C)[CH](OC(=O)NCCNC(=N)NC(=O)NC)[CH](C)[C
    H](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O
    [CH]([CH]2C)[C]1(C)O    		 (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {2-[N'-(methylcarbamoyl)carbamimidamido]ethyl}carbamate
    28160 M6B
    ZINC000263620355    		 2 C34 H59 N5 O10 InChI=1S/C34H59N5O10/c1-1
    2-17-45-26-21(5)25(47-31(
    42)38-16-14-15-37-29(35)3
    9-30(41)36-11)22(6)28(40)
    46-23(13-2)34(10,44)27-20
    (4)24(48-32(7,8)49-27)19(
    3)18-33(26,9)43/h1,19-27,
    43-44H,13-18H2,2-11H3,(H,
    38,42)(H4,35,36,37,39,41)
    /t19-,20+,21+,22-,23-,24+
    ,25+,26-,27-,33-,34-/m1/s
    1;
    DJXCCVYRAMGGTR-CTVLDKPJSA-N    		 CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O
    )NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2
    )(C)C)C)(C)O; CC[CH]1OC(=O)[CH](C)[CH](O
    C(=O)NCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#
    C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([C
    H]2C)[C]1(C)O; CNC(N\C(=N)NCCCNC(OC2C(C)
    C(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(
    C2C)OCC#C)(O)C)CC)=O)=O)=O; [H]/N=C(\NCC
    CNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([
    C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H
    ]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)
    /NC(=O)NC; CC[C@H]1OC(=O)[C@H](C)[C@@H](
    OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](
    OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C
    )O[C@H]([C@H]2C)[C@]1(C)O    		 (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate
    28161 M6D
    ZINC000003869397    		 12 C6 H13 O9 P InChI=1S/C6H13O9P/c7-3-2(
    1-14-16(11,12)13)15-6(10)
    5(9)4(3)8/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4+,5+,6-
    /m1/s1;
    NBSCHQHZLSJFNQ-RWOPYEJCSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O
    )O)O)O)OP(=O)(O)O; O[CH]1O[CH](CO[P](O)(
    O)=O)[CH](O)[CH](O)[CH]1O; O[C@@H]1O[C@H
    ](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1
    O; C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O; O=
    P(O)(O)OCC1OC(O)C(O)C(O)C1O    		 6-O-phosphono-beta-D-mannopyranose;
    beta-D-mannose-6-phosphate;
    6-O-phosphono-beta-D-mannose;
    6-O-phosphono-D-mannose;
    6-O-phosphono-mannose
    28162 M6E
    ZINC000263620247    		 1 C38 H67 N5 O10 InChI=1S/C38H67N5O10/c1-1
    2-21-49-30-25(5)29(51-35(
    46)42-20-18-16-14-15-17-1
    9-41-33(39)43-34(45)40-11
    )26(6)32(44)50-27(13-2)38
    (10,48)31-24(4)28(52-36(7
    ,8)53-31)23(3)22-37(30,9)
    47/h1,23-31,47-48H,13-22H
    2,2-11H3,(H,42,46)(H4,39,
    40,41,43,45)/t23-,24+,25+
    ,26-,27-,28+,29+,30-,31-,
    37-,38-/m1/s1;
    AQAYUMFDPSWMFV-BLJMIVIQSA-N    		 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCCCCN
    C(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O
    )C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(
    C)O; CNC(N/C(NCCCCCCCNC(=O)OC2C(C(=O)OC(
    CC)C(O)(C)C1C(C)C(OC(O1)(C)C)C(C)CC(O)(C
    )C(C2C)OCC#C)C)=N)=O; CC[C@H]1OC(=O)[C@H
    ](C)[C@@H](OC(=O)NCCCCCCCNC(=N)NC(=O)NC)
    [C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C
    )[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O
    ; CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(
    =O)NCCCCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C
    )OC(O2)(C)C)C)(C)O; [H]/N=C(/NCCCCCCCNC(
    =O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]
    2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)
    CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)\NC(
    =O)NC    		 (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {7-[N'-(methylcarbamoyl)carbamimidamido]heptyl}carbamate
    28163 M6F
    ZINC000263620281    		 1 C31 H55 N5 O10 InChI=1S/C31H55N5O10/c1-1
    0-15-44-25-19(5)23(46-29(
    41)35-14-12-13-34-27(32)3
    6-28(40)33-9)20(6)26(39)4
    5-21(11-2)31(8,43)24(38)1
    8(4)22(37)17(3)16-30(25,7
    )42/h1,17-25,37-38,42-43H
    ,11-16H2,2-9H3,(H,35,41)(
    H4,32,33,34,36,40)/t17-,1
    8+,19+,20-,21-,22+,23+,24
    -,25-,30-,31-/m1/s1;
    BOCNNNRHDZJQLM-BKUHWZEQSA-N    		 CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O
    )NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)O)C)O
    )(C)O; N(C(=O)OC1C(C(=O)OC(CC)C(C)(O)C(O
    )C(C(O)C(C)CC(C(C1C)OCC#C)(O)C)C)C)CCCN\
    C(=N)NC(=O)NC; CC[C@H]1OC(=O)[C@H](C)[C@
    @H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@H](C)[C@
    @H](OCC#C)[C@](C)(O)C[C@@H](C)[C@H](O)[C
    @H](C)[C@@H](O)[C@]1(C)O; [H]/N=C(\NCCCN
    C(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@
    @H]([C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]
    1C)CC)(C)O)O)C)O)C)(C)O)OCC#C)C)/NC(=O)N
    C; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCNC
    (=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)
    C[CH](C)[CH](O)[CH](C)[CH](O)[C]1(C)O    		 (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate
    28164 M6G
    ZINC000263620597    		 2 C36 H63 N5 O10 InChI=1S/C36H63N5O10/c1-1
    2-19-47-28-23(5)27(49-33(
    44)40-18-16-14-15-17-39-3
    1(37)41-32(43)38-11)24(6)
    30(42)48-25(13-2)36(10,46
    )29-22(4)26(50-34(7,8)51-
    29)21(3)20-35(28,9)45/h1,
    21-29,45-46H,13-20H2,2-11
    H3,(H,40,44)(H4,37,38,39,
    41,43)/t21-,22+,23+,24-,2
    5-,26+,27+,28-,29-,35-,36
    -/m1/s1;
    JESMGDFXUFCWJZ-DREZOQDVSA-N    		 [H]/N=C(\NCCCCCNC(=O)O[C@H]1[C@@H]([C@H]
    ([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@
    H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C
    )(C)O)OCC#C)C)/NC(=O)NC; CC[C@H]1OC(=O)[
    C@H](C)[C@@H](OC(=O)NCCCCCNC(=N)NC(=O)NC
    )[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](
    C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)
    O; CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCC
    NC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(
    O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1
    (C)O; CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C
    )OC(=O)NCCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O
    )C)OC(O2)(C)C)C)(C)O; C2(OC(C(C)(O)C1C(C
    )C(OC(O1)(C)C)C(C)CC(C(C(C(C2C)OC(=O)NCC
    CCCNC(/NC(=O)NC)=N)C)OCC#C)(O)C)CC)=O    		 (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {5-[N'-(methylcarbamoyl)carbamimidamido]pentyl}carbamate
    28165 M6H 3 C10 H14 N2 InChI=1S/C10H14N2/c1-2-4-
    9(5-3-1)8-10-11-6-7-12-10
    /h1-5,10-12H,6-8H2;
    LTEPGIINKCRXHL-UHFFFAOYSA-N    		 c1ccc(cc1)CC2NCCN2; C1CNC(Cc2ccccc2)N1 2-(phenylmethyl)imidazolidine
    28166 M6I
    CHEMBL1356063
    ZINC000000476782    		 1 C12 H10 Cl N3 O InChI=1S/C12H10ClN3O/c13-
    9-3-1-4-10(7-9)15-12(17)1
    6-11-5-2-6-14-8-11/h1-8H,
    (H2,15,16,17);
    QGLBBAUVPATXPV-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)NC(=O)Nc2cccnc2; Clc1cccc(
    NC(=O)Nc2cccnc2)c1; O=C(Nc1cccnc1)Nc1ccc
    c(Cl)c1    		 N-(3-chlorophenyl)-N'-(pyridin-3-yl)urea
    28167 M6J 0 C14 H18 N2 O3 InChI=1S/C14H18N2O3/c15-1
    1(14(18)19)9-13(17)16-8-4
    -7-12(16)10-5-2-1-3-6-10/
    h1-3,5-6,11-12H,4,7-9,15H
    2,(H,18,19)/t11-,12+/m0/s
    1;
    NLDYOOGTZZVPGN-NWDGAFQWSA-N    		 c1ccc(cc1)C2CCCN2C(=O)CC(C(=O)O)N; C2C(c
    1ccccc1)N(C(CC(C(=O)O)N)=O)CC2; N[C@@H](
    CC(=O)N1CCC[C@@H]1c2ccccc2)C(O)=O; c1ccc
    (cc1)[C@H]2CCCN2C(=O)C[C@@H](C(=O)O)N; N
    [CH](CC(=O)N1CCC[CH]1c2ccccc2)C(O)=O    		 (2S)-2-amino-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanoic acid
    28168 M6K 4 C17 H23 N5 O3 InChI=1S/C17H23N5O3/c18-1
    7(19)13-3-1-12(2-4-13)15-
    9-14(25-20-15)10-21-5-7-2
    2(8-6-21)11-16(23)24/h1-4
    ,14H,5-11H2,(H3,18,19)(H,
    23,24)/t14-/m0/s1;
    PVEFTZIPFNAHCU-AWEZNQCLSA-N    		 NC(=N)c1ccc(cc1)C2=NO[CH](CN3CCN(CC3)CC(
    O)=O)C2; NC(=N)c1ccc(cc1)C2=NO[C@H](CN3C
    CN(CC3)CC(O)=O)C2; [H]/N=C(\c1ccc(cc1)C2
    =NO[C@@H](C2)CN3CCN(CC3)CC(=O)O)/N; O=C(
    O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N
    ; c1cc(ccc1C2=NOC(C2)CN3CCN(CC3)CC(=O)O)
    C(=N)N    		 (4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
    28169 M6L 4 C26 H36 N4 O5 InChI=1S/C26H36N4O5/c1-4-
    10-21(23(31)25(33)28-16-2
    0-13-8-9-14-27-20)29-24(3
    2)22(15-18(2)3)30-26(34)3
    5-17-19-11-6-5-7-12-19/h5
    -9,11-14,18,21-23,31H,4,1
    0,15-17H2,1-3H3,(H,28,33)
    (H,29,32)(H,30,34)/t21-,2
    2-,23-/m0/s1;
    BZCGBQKQJMICGE-VABKMULXSA-N    		 CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1cc
    ccc1)[C@H](O)C(=O)NCc2ccccn2; CCC[C@@H](
    [C@@H](C(=O)NCc1ccccn1)O)NC(=O)[C@H](CC(
    C)C)NC(=O)OCc2ccccc2; CCCC(C(C(=O)NCc1cc
    ccn1)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2;
    CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1cccc
    c1)[CH](O)C(=O)NCc2ccccn2    		 (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate
    28170 M6M
    CHEMBL4461010    		 28 C25 H31 F2 N5 O5 InChI=1S/C25H31F2N5O5/c1-
    14-6-4-5-9-32(14)22(33)12
    -20(30-25(36)21-10-15(2)3
    7-31-21)24(35)29-16(3)23(
    34)28-13-17-7-8-18(26)11-
    19(17)27/h7-8,10-11,14,16
    ,20H,4-6,9,12-13H2,1-3H3,
    (H,28,34)(H,29,35)(H,30,3
    6)/t14-,16-,20-/m0/s1;
    XOTJQAONWIKZEB-UVFQYZLESA-N    		 c1c(onc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O
    )C)=O)CC(N3C(C)CCCC3)=O)C; C[CH]1CCCCN1C
    (=O)C[CH](NC(=O)c2cc(C)on2)C(=O)N[CH](C)
    C(=O)NCc3ccc(F)cc3F; C[C@H]1CCCCN1C(=O)C
    [C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](C)C(
    =O)NCc3ccc(F)cc3F; Cc1cc(no1)C(=O)N[C@@H
    ](CC(=O)N2CCCC[C@@H]2C)C(=O)N[C@@H](C)C(
    =O)NCc3ccc(cc3F)F; Cc1cc(no1)C(=O)NC(CC(
    =O)N2CCCCC2C)C(=O)NC(C)C(=O)NCc3ccc(cc3F
    )F    		 N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
    28171 M6N
    ZINC000034099990    		 2 C8 H7 N3 O InChI=1S/C8H7N3O/c1-5-10-
    7-4-9-3-2-6(7)8(12)11-5/h
    2-4H,1H3,(H,10,11,12);
    ZZGGQKRBGZEHKC-UHFFFAOYSA-N    		 CC1=Nc2cnccc2C(=O)N1 2-methyl-3~{H}-pyrido[3,4-d]pyrimidin-4-one
    28172 M6O 2 C16 H30 Al Mo6 N O25 InChI=1S/C16H30NO4.Al.6Mo
    .12H2O.9O/c1-2-3-4-5-6-7-
    8-9-10-11-15(21)17-16(12-
    18,13-19)14-20;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;/h2-14H2
    ,1H3,(H,17,21);;;;;;;;12*
    1H2;;;;;;;;;/q;;6*+2;;;;;
    ;;;;;;;;;;;;;;;;/p-12;
    DDMPEGDABTWEPM-UHFFFAOYSA-B    		 CCCCCCCCCCCC(=O)NC12CO34[Al]5678O9[Mo]33
    (O[Mo]44(O5[Mo]5(O4)(O6(C1)[Mo]1(O5)(O7[
    Mo]4(O1)(O8(C2)[Mo]9(O4)(O3)([O])[O])([O
    ])[O])([O])[O])([O])[O])([O])[O])([O])[O
    ]; O.O.O.O.O.O.O.O.O.O.O.O.CCCCCCCCCCCC(
    =O)N[C]12C[O]34[Mo]5O[Mo]36O[Mo]7O[Mo]89
    O[Mo]%10(O8)O[Mo]%11(O5)O[Al]4(O6)([O]79
    C1)[O]%10%11C2; O.O.O.O.O.O.O.O.O.O.O.O.
    CCCCCCCCCCCC(=O)N[C@]12C[O]34[Mo]5O[Mo]3
    6O[Mo]7O[Mo]89O[Mo]%10(O8)O[Mo]%11(O5)O[
    Al]4(O6)([O]79C1)[O]%10%11C2    		 lauric acid functionalized hexamolybdoaluminate
    28173 M6P
    CHEMBL402001
    DB02900
    ZINC000004096188    		 42 C6 H13 O9 P InChI=1S/C6H13O9P/c7-3-2(
    1-14-16(11,12)13)15-6(10)
    5(9)4(3)8/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4+,5+,6+
    /m1/s1;
    NBSCHQHZLSJFNQ-PQMKYFCFSA-N    		 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@
    H](O)[C@H](O)[C@@H]1O; C([C@@H]1[C@H]([C
    @@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)(O)O;
    C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O; O=P(
    O)(O)OCC1OC(O)C(O)C(O)C1O    		 6-O-phosphono-alpha-D-mannopyranose;
    ALPHA-D-MANNOSE-6-PHOSPHATE;
    6-O-phosphono-alpha-D-mannose;
    6-O-phosphono-D-mannose;
    6-O-phosphono-mannose
    28174 M6Q
    CHEMBL4595444    		 2 C20 H25 N5 O2 InChI=1S/C20H25N5O2/c21-1
    6(11-14-5-2-1-3-6-14)20(2
    7)25-10-4-7-17(25)19(26)2
    4-13-15-8-9-23-18(22)12-1
    5/h1-3,5-6,8-9,12,16-17H,
    4,7,10-11,13,21H2,(H2,22,
    23)(H,24,26)/t16-,17+/m1/
    s1;
    LOSWCWUZWRHVLI-SJORKVTESA-N    		 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3
    ccnc(N)c3; c1ccc(cc1)CC(C(=O)N2CCCC2C(=O
    )NCc3ccnc(c3)N)N; N[C@H](Cc1ccccc1)C(=O)
    N2CCC[C@H]2C(=O)NCc3ccnc(N)c3; c1ccc(cc1
    )C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccnc(c3
    )N)N    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide
    28175 M6R
    ZINC000003870804    		 4 C6 H16 N O8 P InChI=1S/C6H16NO8P/c7-3(1
    -8)5(10)6(11)4(9)2-15-16(
    12,13)14/h3-6,8-11H,1-2,7
    H2,(H2,12,13,14)/t3-,4-,5
    -,6-/m1/s1;
    LBNVXZROMBUNNQ-KVTDHHQDSA-N    		 N[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO[P]
    (O)(O)=O; C([C@H]([C@H]([C@@H]([C@@H](CO
    P(=O)(O)O)O)O)O)N)O; C(C(C(C(C(COP(=O)(O
    )O)O)O)O)N)O; N[CH](CO)[CH](O)[CH](O)[CH
    ](O)CO[P](O)(O)=O; O=P(O)(O)OCC(O)C(O)C(
    O)C(N)CO    		 5-AMINO-5-DEOXY-1-O-PHOSPHONO-D-MANNITOL
    28176 M6S
    ZINC000095921403    		 1 C23 H34 N6 O3 InChI=1S/C23H34N6O3/c1-26
    -19(30)14-27-20(16-5-3-2-
    4-6-16)23(32)29-12-11-18(
    29)22(31)28-13-15-7-9-17(
    10-8-15)21(24)25/h7-10,16
    ,18,20,27H,2-6,11-14H2,1H
    3,(H3,24,25)(H,26,30)(H,2
    8,31)/t18-,20+/m0/s1;
    SDEUQAIXWAGFLP-AZUAARDMSA-N    		 O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NC
    C(=O)NC)C2CCCCC2)CC3; CNC(=O)CN[C@H](C1C
    CCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(
    N)=N; CNC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=
    O)NCc3ccc(cc3)C(=N)N; [H]/N=C(/c1ccc(cc1
    )CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)
    NCC(=O)NC)\N; CNC(=O)CN[CH](C1CCCCC1)C(=
    O)N2CC[CH]2C(=O)NCc3ccc(cc3)C(N)=N    		 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
    28177 M6T
    DB01682    		 4 C13 H20 N4 O7 P2 S InChI=1S/C13H20N4O7P2S/c1
    -8-11(13(14)16-10(3)15-8)
    6-17-7-27-12(9(17)2)4-5-2
    3-26(21,22)24-25(18,19)20
    /h7H,4-6H2,1-3H3,(H4-,14,
    15,16,18,19,20,21,22);
    XTYXJYCWAJSHCY-UHFFFAOYSA-N    		 Cc1c(c(nc(n1)C)N)C[n+]2csc(c2C)CCO[P@](=
    O)(O)O[P@](=O)(O)[O-]; Cc1c(c(nc(n1)C)N)
    C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-];
    Cc1nc(C)c(C[n+]2csc(CCO[P](O)(=O)O[P](O)
    ([O-])=O)c2C)c(N)n1; Cc1nc(C)c(C[n+]2csc
    (CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)
    n1    		 6'-METHYL-THIAMIN DIPHOSPHATE
    28178 M6U 1 C15 H14 F3 N3 O InChI=1S/C15H14F3N3O/c1-2
    -10-6-7-19-9-12(10)21-14(
    22)8-11-4-3-5-13(20-11)15
    (16,17)18/h3-7,9H,2,8H2,1
    H3,(H,21,22);
    WFXWGHHTPVLTRG-UHFFFAOYSA-N    		 CCc1ccncc1NC(=O)Cc2cccc(n2)C(F)(F)F; FC(
    F)(F)c1cccc(CC(=O)Nc2cnccc2CC)n1    		 N-(4-ethylpyridin-3-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetamide
    28179 M6V
    ZINC000263620568    		 2 C35 H61 N5 O10 InChI=1S/C35H61N5O10/c1-1
    2-18-46-27-22(5)26(48-32(
    43)39-17-15-14-16-38-30(3
    6)40-31(42)37-11)23(6)29(
    41)47-24(13-2)35(10,45)28
    -21(4)25(49-33(7,8)50-28)
    20(3)19-34(27,9)44/h1,20-
    28,44-45H,13-19H2,2-11H3,
    (H,39,43)(H4,36,37,38,40,
    42)/t20-,21+,22+,23-,24-,
    25+,26+,27-,28-,34-,35-/m
    1/s1;
    IRLKKNSSXICGJE-BWSSOXMQSA-N    		 [H]/N=C(/NCCCCNC(=O)O[C@H]1[C@@H]([C@H](
    [C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H
    ](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)
    (C)O)OCC#C)C)\NC(=O)NC; N(CCCCNC(=N)/NC(
    NC)=O)C(OC2C(C)C(OC(C(C)(O)C1C(C)C(OC(O1
    )(C)C)C(C)CC(C(C2C)OCC#C)(O)C)CC)=O)=O;
    CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCC
    NC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@]
    (C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C
    @H]2C)[C@]1(C)O; CC[CH]1OC(=O)[CH](C)[CH
    ](OC(=O)NCCCCNC(=N)NC(=O)NC)[CH](C)[CH](
    OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH
    ]([CH]2C)[C]1(C)O; CCC1C(C2C(C(C(CC(C(C(
    C(C(C(=O)O1)C)OC(=O)NCCCCNC(=N)NC(=O)NC)
    C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O    		 (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {4-[N'-(methylcarbamoyl)carbamimidamido]butyl}carbamate
    28180 M6W
    ZINC000019686046    		 2 C6 H12 N2 O InChI=1S/C6H12N2O/c1-7-6(
    9)5-2-3-8-4-5/h5,8H,2-4H2
    ,1H3,(H,7,9)/t5-/m0/s1;
    BVOWXWSHDIGNRE-YFKPBYRVSA-N    		 CNC(=O)C1CCNC1; CNC(=O)[CH]1CCNC1; CNC(=
    O)[C@H]1CCNC1    		 (3~{S})-~{N}-methylpyrrolidine-3-carboxamide
    28181 M6X 4 C19 H20 N2 O6 InChI=1S/C19H20N2O6/c22-1
    9(20-23)5-6-21(9-13-1-3-1
    5-17(7-13)26-11-24-15)10-
    14-2-4-16-18(8-14)27-12-2
    5-16/h1-4,7-8,23H,5-6,9-1
    2H2,(H,20,22);
    BSWWAZYKBXDQTA-UHFFFAOYSA-N    		 ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc3ccc4OCOc4c3
    ; c1cc2c(cc1CN(CCC(=O)NO)Cc3ccc4c(c3)OCO
    4)OCO2; ONC(=O)CCN(Cc1ccc2OCOc2c1)Cc1ccc
    2OCOc2c1    		 N~3~,N~3~-bis[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-beta-alaninamide
    28182 M6Y
    CHEMBL4518171    		 28 C29 H31 F2 N5 O5 InChI=1S/C29H31F2N5O5/c1-
    17-13-24(35-41-17)29(40)3
    4-23(15-26(37)36-12-6-9-2
    5(36)19-7-4-3-5-8-19)28(3
    9)33-18(2)27(38)32-16-20-
    10-11-21(30)14-22(20)31/h
    3-5,7-8,10-11,13-14,18,23
    ,25H,6,9,12,15-16H2,1-2H3
    ,(H,32,38)(H,33,39)(H,34,
    40)/t18-,23-,25+/m0/s1;
    ZUCKFGZJAOBNRP-VVMVZBAXSA-N    		 Cc1cc(no1)C(=O)NC(CC(=O)N2CCCC2c3ccccc3)
    C(=O)NC(C)C(=O)NCc4ccc(cc4F)F; C[C@H](NC
    (=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccccc2)NC(
    =O)c3cc(C)on3)C(=O)NCc4ccc(F)cc4F; c1c(o
    nc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O)C)=O
    )CC(N4CCCC4c3ccccc3)=O)C; Cc1cc(no1)C(=O
    )N[C@@H](CC(=O)N2CCC[C@@H]2c3ccccc3)C(=O
    )N[C@@H](C)C(=O)NCc4ccc(cc4F)F; C[CH](NC
    (=O)[CH](CC(=O)N1CCC[CH]1c2ccccc2)NC(=O)
    c3cc(C)on3)C(=O)NCc4ccc(F)cc4F    		 N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
    28183 M6Z
    CHEMBL3467551
    ZINC000095962066    		 2 C9 H8 I N3 O InChI=1S/C9H8IN3O/c1-11-9
    (14)8-6-4-5(10)2-3-7(6)12
    -13-8/h2-4H,1H3,(H,11,14)
    (H,12,13);
    RJUNKUYOTNQVNF-UHFFFAOYSA-N    		 CNC(=O)c1c2cc(ccc2[nH]n1)I; CNC(=O)c1n[n
    H]c2ccc(I)cc12    		 5-iodanyl-~{N}-methyl-1~{H}-indazole-3-carboxamide
    28184 M72
    ZINC000098209151    		 4 C10 H12 O4 InChI=1S/C10H12O4/c1-14-9
    (8(11)10(12)13)7-5-3-2-4-
    6-7/h2-6,8-9,11H,1H3,(H,1
    2,13)/t8-,9-/m1/s1;
    GXFJZAOTDOMEEI-RKDXNWHRSA-N    		 COC(c1ccccc1)C(C(=O)O)O; O=C(O)C(O)C(OC)
    c1ccccc1; CO[CH]([CH](O)C(O)=O)c1ccccc1;
    CO[C@@H]([C@@H](O)C(O)=O)c1ccccc1; CO[C
    @H](c1ccccc1)[C@H](C(=O)O)O    		 (2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid
    28185 M73
    ZINC000083881741    		 2 C28 H40 N2 O8 S InChI=1S/C28H40N2O8S/c1-6
    -20(2)17-30(39(34,35)24-1
    4-12-23(36-4)13-15-24)18-
    26(31)25(16-22-10-8-7-9-1
    1-22)29-28(33)38-19-21(3)
    27(32)37-5/h7-15,20-21,25
    -26,31H,6,16-19H2,1-5H3,(
    H,29,33)/t20-,21-,25-,26+
    /m0/s1;
    CVWATNIEMLNMNA-KZHJIPFUSA-N    		 CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=
    O)OC[C@H](C)C(=O)OC)O)S(=O)(=O)c2ccc(cc2
    )OC; O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCC(
    C(=O)OC)C)Cc1ccccc1)c2ccc(OC)cc2; CCC(C)
    CN(CC(C(Cc1ccccc1)NC(=O)OCC(C)C(=O)OC)O)
    S(=O)(=O)c2ccc(cc2)OC; CC[C@H](C)CN(C[C@
    @H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@H](C)C(
    =O)OC)[S](=O)(=O)c2ccc(OC)cc2; CC[CH](C)
    CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)OC[CH](C
    )C(=O)OC)[S](=O)(=O)c2ccc(OC)cc2    		 methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate
    28186 M74
    ZINC000000167492    		 2 C9 H10 O4 InChI=1S/C9H10O4/c10-7(8(
    11)9(12)13)6-4-2-1-3-5-6/
    h1-5,7-8,10-11H,(H,12,13)
    /t7-,8+/m1/s1;
    BNOUUNAFHCJIJD-SFYZADRCSA-N    		 c1ccc(cc1)C(C(C(=O)O)O)O; O[CH]([CH](O)c
    1ccccc1)C(O)=O; c1ccc(cc1)[C@H]([C@@H](C
    (=O)O)O)O; O=C(O)C(O)C(O)c1ccccc1; O[C@@
    H]([C@H](O)c1ccccc1)C(O)=O    		 (2S,3R)-2,3-dihydroxy-3-phenylpropanoic acid
    28187 M75
    ZINC000068591950    		 2 C6 H9 N3 O2 S InChI=1S/C6H9N3O2S/c10-12
    (11,9-5-1-2-5)6-3-7-4-8-6
    /h3-5,9H,1-2H2,(H,7,8);
    JRINQCODSFQXLT-UHFFFAOYSA-N    		 c1c(nc[nH]1)S(=O)(=O)NC2CC2; O=[S](=O)(N
    C1CC1)c2c[nH]cn2    		 ~{N}-cyclopropyl-1~{H}-imidazole-4-sulfonamide
    28188 M76
    CHEMBL3288269
    ZINC000095920895    		 1 C17 H13 F N2 O4 InChI=1S/C17H13FN2O4/c18-
    11-7-5-10(6-8-11)9-19-15(
    21)14-12-3-1-2-4-13(12)16
    (22)20(24)17(14)23/h1-8,2
    3-24H,9H2,(H,19,21);
    KKAHXTQWSHRJRB-UHFFFAOYSA-N    		 ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)
    O; c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3c
    cc(cc3)F; Fc1ccc(cc1)CNC(=O)C2=C(O)N(O)C
    (=O)c3ccccc23    		 N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
    28189 M77
    CHEMBL38380
    DB08162
    ZINC000000006486    		 18 C14 H17 N3 O2 S InChI=1S/C14H17N3O2S/c18-
    20(19,17-9-2-6-15-8-10-17
    )14-4-1-3-12-11-16-7-5-13
    (12)14/h1,3-5,7,11,15H,2,
    6,8-10H2;
    NGOGFTYYXHNFQH-UHFFFAOYSA-N    		 O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3; O=[S](
    =O)(N1CCCNCC1)c2cccc3cnccc23; c1cc2cnccc
    2c(c1)S(=O)(=O)N3CCCNCC3    		 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE;
    Fasudil;
    (5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
    28190 M78
    ZINC000007007377    		 2 C12 H14 N2 O InChI=1S/C12H14N2O/c1-7-8
    (2)14-11-5-4-9(6-10(7)11)
    12(15)13-3/h4-6,14H,1-3H3
    ,(H,13,15);
    UKUPFXPDMYJYSN-UHFFFAOYSA-N    		 CNC(=O)c1ccc2[nH]c(C)c(C)c2c1; Cc1c([nH]
    c2c1cc(cc2)C(=O)NC)C    		 ~{N},2,3-trimethyl-1~{H}-indole-5-carboxamide
    28191 M79 1 C18 H26 Cl N3 O2 InChI=1S/C18H26ClN3O2/c1-
    18(2,21-15-6-4-3-5-7-15)1
    7(24)22-10-8-14(9-11-22)1
    3-20-16(23)12-19/h3-7,14,
    21H,8-13H2,1-2H3,(H,20,23
    );
    WCADFXCJTLAGNP-UHFFFAOYSA-N    		 CC(C)(Nc1ccccc1)C(=O)N2CCC(CC2)CNC(=O)CC
    l; CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Nc2cc
    ccc2    		 2-chloranyl-N-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide
    28192 M7A 0 C11 H18 N5 O7 P InChI=1S/C11H18N5O7P/c1-1
    5-4-16(10-6(15)9(12)13-3-
    14-10)11-8(18)7(17)5(23-1
    1)2-22-24(19,20)21/h3,5,7
    -8,11,17-18H,2,4H2,1H3,(H
    2,12,13,14)(H2,19,20,21)/
    t5-,7-,8-,11-/m1/s1;
    FKHMVBQIIIBSCT-IOSLPCCCSA-N    		 CN1CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H]
    (O)[C@H]2O)c3ncnc(N)c13; CN1CN(c2c1c(ncn
    2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)O)O)O; CN1CN(c2c1c(ncn2)N)C3C(C(C(O3)
    COP(=O)(O)O)O)O; CN1CN([CH]2O[CH](CO[P](
    O)(O)=O)[CH](O)[CH]2O)c3ncnc(N)c13    		 7-methyl, adenosine-5'-monophosphate
    28193 M7B
    ZINC000004097441    		 2 C7 H15 O10 P InChI=1S/C7H15O10P/c8-2(1
    -16-18(13,14)15)6-4(10)3(
    9)5(11)7(12)17-6/h2-12H,1
    H2,(H2,13,14,15)/t2-,3+,4
    +,5+,6-,7-/m1/s1;
    SDADNVAZGVDAIM-ZUHYCWGWSA-N    		 C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H
    ](O1)O)O)O)O)O)OP(=O)(O)O; O=P(O)(O)OCC(
    O)C1OC(O)C(O)C(O)C1O; C(C(C1C(C(C(C(O1)O
    )O)O)O)O)OP(=O)(O)O; O[CH](CO[P](O)(O)=O
    )[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O; O[C@
    H](CO[P](O)(O)=O)[C@H]1O[C@@H](O)[C@@H](
    O)[C@@H](O)[C@@H]1O    		 7-O-phosphono-D-glycero-beta-D-manno-heptopyranose;
    7-O-phosphono-D-glycero-beta-D-manno-heptose;
    7-O-phosphono-D-glycero-D-manno-heptose;
    7-O-phosphono-D-glycero-manno-heptose
    28194 M7C
    CHEMBL3310892
    ZINC000098209152    		 1 C15 H16 N2 O7 S InChI=1S/C15H16N2O7S/c18-
    6-8-9(19)10(20)11(21)15(2
    4-8)13(23)17-14(25-15)16-
    12(22)7-4-2-1-3-5-7/h1-5,
    8-11,18-21H,6H2,(H,16,17,
    22,23)/t8-,9-,10+,11-,15-
    /m1/s1;
    FROKMWINLHSJAI-XKJBLICVSA-N    		 OC[CH]1O[C]2(SC(NC2=O)=NC(=O)c3ccccc3)[C
    H](O)[CH](O)[CH]1O; O=C3NC(=N/C(=O)c1ccc
    cc1)/SC32OC(C(O)C(O)C2O)CO; c1ccc(cc1)C(
    =O)N=C2NC(=O)C3(S2)C(C(C(C(O3)CO)O)O)O;
    c1ccc(cc1)C(=O)/N=C\2/NC(=O)[C@]3(S2)[C@
    @H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; OC[C
    @H]1O[C@@]2(SC(NC2=O)=NC(=O)c3ccccc3)[C@
    H](O)[C@@H](O)[C@@H]1O    		 N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]benzamide
    28195 M7D
    CHEMBL3261075
    ZINC000169335912    		 3 C21 H17 F N6 O InChI=1S/C21H17FN6O/c1-21
    (12-28-8-2-3-18(28)19(24)
    27-21)15-9-14(5-6-16(15)2
    2)26-20(29)17-7-4-13(10-2
    3)11-25-17/h2-9,11H,12H2,
    1H3,(H2,24,27)(H,26,29)/t
    21-/m0/s1;
    FZFJUKOAGOAQFB-NRFANRHFSA-N    		 C[C@]1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O)
    c4ccc(cn4)C#N; C[C]1(Cn2cccc2C(=N1)N)c3c
    c(NC(=O)c4ccc(cn4)C#N)ccc3F; C[C@]1(Cn2c
    ccc2C(=N1)N)c3cc(NC(=O)c4ccc(cn4)C#N)ccc
    3F; CC1(Cn2cccc2C(=N1)N)c3cc(ccc3F)NC(=O
    )c4ccc(cn4)C#N; C(#N)c1cnc(cc1)C(Nc2cc(c
    (F)cc2)C4(N=C(c3cccn3C4)N)C)=O    		 N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
    28196 M7E 1 C26 H37 B10 O2 InChI=1S/C26H37B10O2/c1-1
    6(21-10-11-22-18(7-4-12-2
    4(21,22)3)8-9-19-14-20(37
    )15-23(38)17(19)2)6-5-13-
    26-25-27(26)29(25)30(25)2
    8(25,26)32(26)31(26,27)33
    (27,29)35(29,30)34(28,30,
    32)36(31,32,33)35/h8-9,16
    ,20-23,37-38H,2,4-7,10-15
    H2,1,3H3/q+3/b18-8+,19-9-
    /t16-,20-,21-,22+,23+,24-
    /m1/s1;
    AHSCVXNUZMYYOY-UUSULHAXSA-N    		 C[CH](CCC[C++]1234[B]567[B]89%10[B]%11%1
    2%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9
    %13%19[B]16%10[B]2%17%19[C+]3%15%18[B]47
    %14%16)[CH]%20CC[CH]%21C(CCC[C]%20%21C)=
    CC=C%22C[CH](O)C[CH](O)C%22=C; C[C@H](CC
    C[C++]1234[B]567[B]89%10[B]%11%12%13[B]5
    8%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B
    ]16%10[B]2%17%19[C+]3%15%18[B]47%14%16)[
    C@H]%20CC[C@H]%21\C(CCC[C@]%20%21C)=C\C=
    C/%22C[C@@H](O)C[C@H](O)C/%22=C; B1234B5
    67B189B212B33%10B454B656B787B911[C+]232B
    4%105[C+2]7612CCCC(C)C1CCC2C1(CCCC2=CC=C
    1CC(CC(C1=C)O)O)C; B1234B567B189B212B33%
    10B454B656B787B911[C+]232B4%105[C+2]7612
    CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C
    2=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)C    		 1-ALPHA-HYDROXY-27-NOR-25-O-CARBONYL-VITAMIN D3
    28197 M7F 4 C48 H82 O19 InChI=1S/C48H82O19/c1-21(
    9-13-31(45(4,5)61)66-43-4
    0(37(58)34(55)27(20-51)64
    -43)67-42-39(60)36(57)33(
    54)26(19-50)63-42)22-15-1
    6-46(6)28-12-10-23-24(48(
    28,8)29(52)17-47(22,46)7)
    11-14-30(44(23,2)3)65-41-
    38(59)35(56)32(53)25(18-4
    9)62-41/h10,21-22,24-43,4
    9-61H,9,11-20H2,1-8H3/t21
    -,22-,24-,25+,26+,27-,28-
    ,29-,30-,31+,32+,33+,34-,
    35-,36-,37-,38+,39+,40+,4
    1-,42-,43-,46-,47+,48-/m0
    /s1;
    QATISCJMIITVAB-QZTXXCAKSA-N    		 C[CH](CC[CH](O[CH]1O[CH](CO)[CH](O)[CH](
    O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]
    2O)C(C)(C)O)[CH]3CC[C]4(C)[CH]5CC=C6[CH]
    (CC[CH](O[CH]7O[CH](CO)[CH](O)[CH](O)[CH
    ]7O)C6(C)C)[C]5(C)[CH](O)C[C]34C; CC(CCC
    (C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(
    C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5C
    CC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
    ; C[C@@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]
    ([C@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]2[C@
    @H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H
    ]3CC[C@@]4([C@@]3(C[C@@H]([C@@]5([C@H]4C
    C=C6[C@@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]
    ([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C;
    C[C@@H](CC[C@@H](O[C@@H]1O[C@@H](CO)[C@
    H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@
    @H](O)[C@H](O)[C@H]2O)C(C)(C)O)[C@@H]3CC
    [C@@]4(C)[C@@H]5CC=C6[C@H](CC[C@H](O[C@@
    H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C6
    (C)C)[C@]5(C)[C@@H](O)C[C@]34C    		 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8S,9R,10S,11S,13R,14S,17S)-17-[(2S,5R)-5-[(2S,3R,4S,5R,6S)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-6-oxidanyl-heptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxidanyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
    28198 M7G
    DB01960
    ZINC000013548083    		 46 C11 H18 N5 O11 P2 InChI=1S/C11H17N5O11P2/c1
    -15-3-16(8-5(15)9(19)14-1
    1(12)13-8)10-7(18)6(17)4(
    26-10)2-25-29(23,24)27-28
    (20,21)22/h3-4,6-7,10,17-
    18H,2H2,1H3,(H5-,12,13,14
    ,19,20,21,22,23,24)/p+1/t
    4-,6-,7-,10-/m1/s1;
    SBASPRRECYVBRF-KQYNXXCUSA-O    		 C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CO
    P(=O)(O)OP(=O)(O)O)O)O; O=P(O)(O)OP(=O)(
    O)OCC1OC(n2c[n+](C)c3c2N=C(N)NC3=O)C(O)C
    1O; C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@
    @H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(
    O)O)O)O; C[n+]1cn([CH]2O[CH](CO[P](O)(=O
    )O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=
    O)c13; C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=
    O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)
    NC(=O)c13    		 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE
    28199 M7H 4 C21 H24 N4 O2 InChI=1S/C21H24N4O2/c1-14
    (26)25-10-8-16(9-11-25)20
    -12-18-21(24(20)2)22-13-1
    9(23-18)15-4-6-17(27-3)7-
    5-15/h4-7,12-13,16H,8-11H
    2,1-3H3;
    HEAGFUMRBLFGAD-UHFFFAOYSA-N    		 COc1ccc(cc1)c2cnc3n(C)c(cc3n2)C4CCN(CC4)
    C(C)=O; CC(=O)N1CCC(CC1)c2cc3c(n2C)ncc(n
    3)c4ccc(cc4)OC    		 1-[4-[2-(4-methoxyphenyl)-5-methyl-pyrrolo[2,3-b]pyrazin-6-yl]piperidin-1-yl]ethanone
    28200 M7I
    CHEMBL5194769    		 2 C13 H11 F3 N2 O2 InChI=1S/C13H11F3N2O2/c14
    -13(15,16)9-4-1-8(2-5-9)3
    -6-10-7-17-11(19)12(20)18
    -10/h1-2,4-5,7H,3,6H2,(H,
    17,19)(H,18,20);
    YIASGIMSIFVHQL-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(CCC2=CNC(=O)C(=O)N2)cc1; O
    =C1NC(CCc2ccc(cc2)C(F)(F)F)=CNC1=O; c1cc
    (ccc1CCC2=CNC(=O)C(=O)N2)C(F)(F)F    		 5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyrazine-2,3-dione
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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