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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    28601
    MJ8    		 1 C24 H42 N9 O12 P S2 InChI=1S/C24H42N9O12PS2/c
    1-24(2,10-44-46(39,40)41)
    19(37)22(38)28-4-3-15(34)
    27-5-6-47-13(7-25)9-48(42
    ,43)32-8-14-17(35)18(36)2
    3(45-14)33-12-31-16-20(26
    )29-11-30-21(16)33/h11-14
    ,17-19,23,32,35-37H,3-10,
    25H2,1-2H3,(H,27,34)(H,28
    ,38)(H2,26,29,30)(H2,39,4
    0,41)/t13-,14-,17-,18-,19
    +,23-/m1/s1;
    AKPDLNPLPXRYTO-XGVFZYDCSA-N    		 O=S(NCC1C(O)C(O)C(O1)n2cnc3c2ncnc3N)(=O)
    CC(SCCNC(=O)CCNC(C(O)C(COP(=O)(O)O)(C)C)
    =O)CN; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)
    NCCSC(CN)CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2
    ncnc3N)O)O)O; CC(C)(CO[P](O)(O)=O)[CH](O
    )C(=O)NCCC(=O)NCCS[CH](CN)C[S](=O)(=O)NC
    [CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc2
    3; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCC
    C(=O)NCCS[C@H](CN)C[S](=O)(=O)NC[C@H]1O[
    C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23;
    CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC
    S[C@H](CN)CS(=O)(=O)NC[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2cnc3c2ncnc3N)O)O)O    		 5'-({[(2R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosine
    28602
    MJA
    ZINC000021981246    		 4 C19 H30 O5 InChI=1S/C19H30O5/c1-11-7
    -13-4-3-12(2)16(19(13)17(
    22)8-11)6-5-14(20)9-15(21
    )10-18(23)24/h3-4,7,11-12
    ,14-17,19-22H,5-6,8-10H2,
    1-2H3,(H,23,24)/t11-,12-,
    14+,15+,16-,17-,19-/m0/s1;
    FJQFRDAWQRBFCG-IRUSZSJRSA-N    		 CC1CC(C2C(C(C=CC2=C1)C)CCC(CC(CC(=O)O)O)
    O)O; O=C(O)CC(O)CC(O)CCC2C(C=CC1=CC(CC(O
    )C12)C)C; C[C@@H]1C[C@@H]([C@@H]2[C@H]([
    C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O
    )O)O; C[CH]1C[CH](O)[CH]2[CH](CC[CH](O)C
    [CH](O)CC(O)=O)[CH](C)C=CC2=C1; C[C@@H]1
    C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H
    ](O)CC(O)=O)[C@@H](C)C=CC2=C1    		 (3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid;
    Monacolin J acid
    28603
    MJB
    CHEMBL3183736
    ZINC000019230137    		 1 C6 H14 N2 O InChI=1S/C6H14N2O/c9-6-5-
    8-3-1-7-2-4-8/h7,9H,1-6H2;
    WFCSWCVEJLETKA-UHFFFAOYSA-N    		 C1CN(CCN1)CCO; OCCN1CCNCC1 2-piperazin-1-ylethanol
    28604
    MJC    		 1 C61 H103 O9 P InChI=1S/C61H103O9P/c1-46
    (2)23-13-24-47(3)25-14-26
    -48(4)27-15-28-49(5)29-16
    -30-50(6)31-17-32-51(7)33
    -18-34-52(8)35-19-36-53(9
    )37-20-38-54(10)39-21-40-
    55(11)41-22-42-56(12)43-4
    4-68-71(66,67)70-61-60(65
    )59(64)58(63)57(45-62)69-
    61/h23,25,27,29,31,33,35,
    37,39,41,56-65H,13-22,24,
    26,28,30,32,34,36,38,40,4
    2-45H2,1-12H3,(H,66,67)/b
    47-25+,48-27?,49-29-,50-3
    1?,51-33+,52-35+,53-37+,5
    4-39-,55-41?/t56-,57-,58-
    ,59+,60+,61+/m1/s1;
    FVCCNKBLEFCPJO-ALFQADJPSA-N    		 C[C@H](CCC=C(C)CCC=C(C)CC/C=C(\C)/CC/C=C
    (\C)/CC/C=C(\C)/CCC=C(C)CC/C=C(/C)\CC/C=
    C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)O[
    C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)
    O; C[C@@H](CCO[P](O)(=O)O[C@@H]1O[C@H](C
    O)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(/C)CC
    \C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC
    \C=C(/C)CC/C=C(/C)CC\C=C(/C)CC\C=C(/C)CC
    C=C(C)C; C[CH](CCO[P](O)(=O)O[CH]1O[CH](
    CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)
    CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)
    CCC=C(C)CCC=C(C)CCC=C(C)C; CC(CCC=C(C)CC
    C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CC
    C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)
    (O)OC1C(C(C(C(O1)CO)O)O)O    		 dolichyl phosphate mannose
    28605
    MJD    		 1 C33 H42 F2 N4 O8 S InChI=1S/C33H42F2N4O8S/c1
    -17(2)13-39(48(42,43)23-5
    -6-26-29(12-23)46-32(37-2
    6)36-18(3)4)14-28(40)27(9
    -19-7-21(34)11-22(35)8-19
    )38-33(41)47-30-20-10-24-
    25(30)16-45-31(24)44-15-2
    0/h5-8,11-12,17-18,20,24-
    25,27-28,30-31,40H,9-10,1
    3-16H2,1-4H3,(H,36,37)(H,
    38,41)/t20-,24-,25-,27+,2
    8-,30+,31+/m1/s1;
    CWXXPJPGGDAFCZ-LZEUUTFHSA-N    		 C12CC3COC1OCC2C3OC(=O)NC(Cc4cc(cc(c4)F)F
    )C(O)CN(CC(C)C)S(=O)(=O)c5cc6c(cc5)nc(o6
    )NC(C)C; CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC
    (=O)OC2C3CC4C2COC4OC3)O)S(=O)(=O)c5ccc6c
    (c5)oc(n6)NC(C)C; CC(C)CN(C[CH](O)[CH](C
    c1cc(F)cc(F)c1)NC(=O)O[CH]2[CH]3CO[CH]4O
    C[CH]2[CH]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C
    )oc6c5; CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)
    cc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@
    @H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C)
    oc6c5; CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)
    F)F)NC(=O)O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO
    [C@@H]4OC3)O)S(=O)(=O)c5ccc6c(c5)oc(n6)N
    C(C)C    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
    28606
    MJE
    CHEMBL4435145    		 5 C20 H12 Cl2 N2 O3 S InChI=1S/C20H12Cl2N2O3S/c
    1-10-9-15-18(28-10)17(11-
    5-7-12(8-6-11)20(26)27)23
    -24(15)19(25)16-13(21)3-2
    -4-14(16)22/h2-9H,1H3,(H,
    26,27);
    LDKVVDVRWBVBGM-UHFFFAOYSA-N    		 Cc1cc2c(s1)c(nn2C(=O)c3c(cccc3Cl)Cl)c4cc
    c(cc4)C(=O)O; Cc1sc2c(c1)n(nc2c3ccc(cc3)
    C(O)=O)C(=O)c4c(Cl)cccc4Cl    		 4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid
    28607
    MJF
    ZINC000095573294    		 1 C18 H15 Cl O5 InChI=1S/C18H15ClO5/c19-1
    3-8-6-12(7-9-13)15(20)10-
    14(11-4-2-1-3-5-11)16(17(
    21)22)18(23)24/h1-9,14,16
    H,10H2,(H,21,22)(H,23,24)
    /t14-/m0/s1;
    XOOQYQRTMFAOAP-AWEZNQCLSA-N    		 OC(=O)C([C@@H](CC(=O)c1ccc(Cl)cc1)c2cccc
    c2)C(O)=O; c1ccc(cc1)C(CC(=O)c2ccc(cc2)C
    l)C(C(=O)O)C(=O)O; OC(=O)C([CH](CC(=O)c1
    ccc(Cl)cc1)c2ccccc2)C(O)=O; c1ccc(cc1)[C
    @H](CC(=O)c2ccc(cc2)Cl)C(C(=O)O)C(=O)O;
    O=C(c1ccc(Cl)cc1)CC(c2ccccc2)C(C(=O)O)C(
    =O)O    		 [(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
    28608
    MJG
    ZINC000014191480    		 1 C32 H41 N5 O4 S2 InChI=1S/C32H41N5O4S2/c1-
    20-16-26(41-7)25(30(40)37
    -14-12-36(13-15-37)22(3)3
    8)17-27(20)42-28-19-34-31
    (43-28)35-29(39)24-10-8-2
    3(9-11-24)18-33-21(2)32(4
    ,5)6/h8-11,16-17,19,21,33
    H,12-15,18H2,1-7H3,(H,34,
    35,39)/t21-/m0/s1;
    ZHXNIYGJAOPMSO-NRFANRHFSA-N    		 Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CNC
    (C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC; CO
    c1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[C@@H](C)C(
    C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O;
    COc1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[CH](C)C
    (C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O
    ; O=C(Nc3ncc(Sc2cc(C(=O)N1CCN(C(=O)C)CC1
    )c(OC)cc2C)s3)c4ccc(cc4)CNC(C)C(C)(C)C;
    Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CN[
    C@@H](C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)O
    C    		 N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2,2-trimethylpropyl]amino}methyl)benzamide
    28609
    MJH    		 1 C19 H25 N5 O2 InChI=1S/C19H25N5O2/c20-1
    6(11-14-5-2-1-3-6-14)19(2
    6)24-10-4-7-17(24)18(25)2
    2-9-8-15-12-21-13-23-15/h
    1-3,5-6,12-13,16-17H,4,7-
    11,20H2,(H,21,23)(H,22,25
    )/t16-,17+/m1/s1;
    VZRYMNJWZAFRGA-SJORKVTESA-N    		 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCCc3c[nH]
    cn3)N; N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2
    C(=O)NCCc3c[nH]cn3; c1ccc(cc1)C[C@H](C(=
    O)N2CCC[C@H]2C(=O)NCCc3c[nH]cn3)N; N[CH]
    (Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCCc3c[nH
    ]cn3    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide
    28610
    MJI
    CHEMBL1234344
    ZINC000015546241    		 7 C22 H44 F3 O6 P InChI=1S/C22H44F3O6P/c1-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-29-18-21(31-3
    2(26,27)28-2)19-30-20-22(
    23,24)25/h21H,3-20H2,1-2H
    3,(H,26,27)/t21-/m1/s1;
    XPTFBVFCGHXMRK-OAQYLSRUSA-N    		 CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@
    ](=O)(O)OC; FC(F)(F)COCC(OP(=O)(OC)O)COC
    CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCOCC(COC
    C(F)(F)F)OP(=O)(O)OC; CCCCCCCCCCCCCCCCOC
    [CH](COCC(F)(F)F)O[P](O)(=O)OC; CCCCCCCC
    CCCCCCCCOC[C@H](COCC(F)(F)F)O[P@@](O)(=O
    )OC    		 1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE METHANE;
    MJ33 INHIBITOR
    28611
    MJJ
    ZINC000077270375    		 6 C14 H23 N O10 InChI=1S/C14H23NO10/c1-6(
    16)15-10-8(18)4-14(23-3,1
    3(21)22)25-12(10)11(20)9(
    19)5-24-7(2)17/h8-12,18-2
    0H,4-5H2,1-3H3,(H,15,16)(
    H,21,22)/t8-,9+,10+,11+,1
    2+,14+/m0/s1;
    NIEBVOWRRSQMQG-KXEMTNKZSA-N    		 CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)
    O)OC)O; CO[C]1(C[CH](O)[CH](NC(C)=O)[CH]
    (O1)[CH](O)[CH](O)COC(C)=O)C(O)=O; CO[C@
    @]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C
    @H](O)[C@H](O)COC(C)=O)C(O)=O; CC(=O)N[C
    @@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](C
    OC(=O)C)O)O)(C(=O)O)OC)O; OC1C(NC(C)=O)C
    (OC(C1)(C(O)=O)OC)C(C(O)COC(=O)C)O    		 methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 9-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid
    28612
    MJK    		 1 C19 H22 Br N3 O2 S InChI=1S/C19H22BrN3O2S/c2
    0-17-9-8-14(26-17)12-22-1
    8(24)16-7-4-10-23(16)19(2
    5)15(21)11-13-5-2-1-3-6-1
    3/h1-3,5-6,8-9,15-16H,4,7
    ,10-12,21H2,(H,22,24)/t15
    -,16+/m1/s1;
    HHWGPQDAJQABMP-CVEARBPZSA-N    		 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NC
    c3ccc(s3)Br)N; N[C@H](Cc1ccccc1)C(=O)N2C
    CC[C@H]2C(=O)NCc3sc(Br)cc3; N[CH](Cc1ccc
    cc1)C(=O)N2CCC[CH]2C(=O)NCc3sc(Br)cc3; c
    1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(s3)
    Br)N    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
    28613
    MJL
    ZINC000095628038    		 12 C19 H28 N4 O18 P2 InChI=1S/C19H28N4O18P2/c1
    -6(24)20-10-11(21-7(2)25)
    18(39-15(13(10)28)17(30)3
    1)40-43(35,36)41-42(33,34
    )37-5-8-12(27)14(29)16(38
    -8)23-4-3-9(26)22-19(23)3
    2/h3-4,8,10-16,18,27-29H,
    5H2,1-2H3,(H,20,24)(H,21,
    25)(H,30,31)(H,33,34)(H,3
    5,36)(H,22,26,32)/t8-,10-
    ,11-,12-,13+,14-,15+,16-,
    18-/m1/s1;
    GZLIMKLKXDFTJR-LTMKHLKMSA-N    		 CC(=O)N[CH]1[CH](O)[CH](O[CH](O[P](O)(=O
    )O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N
    3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(O)=O; CC(=
    O)N[C@H]1[C@H](O)[C@H](O[C@H](O[P](O)(=O
    )O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H
    ]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(O)=
    O; O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O
    )(O)OC2OC(C(O)C(NC(C)=O)C2NC(C)=O)C(=O)O
    )C(O)C1O; CC(=O)N[C@@H]1[C@H]([C@H](O[C@
    @H]([C@H]1O)C(=O)O)OP(=O)(O)OP(=O)(O)OC[
    C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC
    3=O)O)O)NC(=O)C; CC(=O)NC1C(C(OC(C1O)C(=
    O)O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=C
    C(=O)NC3=O)O)O)NC(=O)C    		 (2~{S},3~{S},4~{R},5~{R},6~{R})-4,5-diacetamido-6-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxane-2-carboxylic acid;
    UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate
    28614
    MJM    		 2 C22 H21 N O2 InChI=1S/C22H21NO2/c1-15-
    21(22(24)19-9-5-6-10-20(1
    9)23-15)16-11-13-18(14-12
    -16)25-17-7-3-2-4-8-17/h2
    -4,7-8,11-14,19H,5-6,9-10
    H2,1H3/t19-/m0/s1;
    HIEQRZFLXIDNCA-IBGZPJMESA-N    		 CC1=C(C(=O)[CH]2CCCCC2=N1)c3ccc(Oc4ccccc
    4)cc3; CC1=C(C(=O)C2CCCCC2=N1)c3ccc(cc3)
    Oc4ccccc4; CC1=C(C(=O)[C@H]2CCCCC2=N1)c3
    ccc(Oc4ccccc4)cc3    		 (4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one
    28615
    MJN    		 6 C33 H35 N5 O4 InChI=1S/C33H35N5O4/c1-21
    -16-30(39)36-27-10-8-23(1
    7-26(21)27)19-31(40)38-14
    -12-22(13-15-38)18-29(32(
    41)34-2)37-33(42)28-11-9-
    25(20-35-28)24-6-4-3-5-7-
    24/h3-11,16-17,20,22,29H,
    12-15,18-19H2,1-2H3,(H,34
    ,41)(H,36,39)(H,37,42)/t2
    9-/m1/s1;
    KTPZIQXMURKYQT-GDLZYMKVSA-N    		 CNC(=O)[C@@H](CC1CCN(CC1)C(=O)Cc2ccc3NC(
    =O)C=C(C)c3c2)NC(=O)c4ccc(cn4)c5ccccc5;
    O=C(Cc1ccc2NC(=O)C=C(C)c2c1)N1CCC(CC(NC(
    =O)c2ccc(cn2)c2ccccc2)C(=O)NC)CC1; CC1=C
    C(=O)Nc2c1cc(cc2)CC(=O)N3CCC(CC3)C[C@H](
    C(=O)NC)NC(=O)c4ccc(cn4)c5ccccc5; CNC(=O
    )[CH](CC1CCN(CC1)C(=O)Cc2ccc3NC(=O)C=C(C
    )c3c2)NC(=O)c4ccc(cn4)c5ccccc5; CC1=CC(=
    O)Nc2c1cc(cc2)CC(=O)N3CCC(CC3)CC(C(=O)NC
    )NC(=O)c4ccc(cn4)c5ccccc5    		 N-[(2R)-1-(methylamino)-3-{1-[(4-methyl-2-oxo-1,2-dihydroquinolin-6-yl)acetyl]piperidin-4-yl}-1-oxopropan-2-yl]-5-phenylpyridine-2-carboxamide
    28616
    MJO
    CHEMBL5176327    		 4 C19 H21 N O5 InChI=1S/C19H21NO5/c1-11-
    15(21)16(22)17(23)19(25-1
    1)20-18(24)14-9-5-8-13(10
    -14)12-6-3-2-4-7-12/h2-11
    ,15-17,19,21-23H,1H3,(H,2
    0,24)/t11-,15+,16+,17-,19
    -/m0/s1;
    KFRIUGARMXQWFO-QFFBLRJASA-N    		 C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)NC(=O
    )c2cccc(c2)c3ccccc3)O)O)O; C[C@@H]1O[C@H
    ](NC(=O)c2cccc(c2)c3ccccc3)[C@@H](O)[C@H
    ](O)[C@@H]1O; C[CH]1O[CH](NC(=O)c2cccc(c
    2)c3ccccc3)[CH](O)[CH](O)[CH]1O; CC1C(C(
    C(C(O1)NC(=O)c2cccc(c2)c3ccccc3)O)O)O    		 N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide;
    ~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]-3-phenyl-benzamide
    28617
    MJP
    CHEMBL3422660
    ZINC000231375140    		 1 C17 H14 N4 O2 InChI=1S/C17H14N4O2/c18-8
    -11-10-20-16-6-5-14(7-15(
    11)16)23-13-3-1-12(2-4-13
    )21-17(22)9-19/h1-7,10,20
    H,9,19H2,(H,21,22);
    FTYQKBVNGALNLT-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)CN)Oc2ccc3c(c2)c(c[nH]3)C
    #N; NCC(=O)Nc1ccc(Oc2ccc3[nH]cc(C#N)c3c2
    )cc1; O=C(Nc3ccc(Oc1cc2c(cc1)ncc2C#N)cc3
    )CN    		 2-azanyl-N-[4-[(3-cyano-1H-indol-5-yl)oxy]phenyl]ethanamide
    28618
    MJQ    		 0 C31 H33 Cl N2 O3 InChI=1S/C31H33ClN2O3/c1-
    20(2)28(34(17-7-16-33)31(
    36)23-12-10-21(3)11-13-23
    )30-26(18-22-8-5-4-6-9-22
    )29(35)25-15-14-24(32)19-
    27(25)37-30/h4-6,8-15,19-
    20,28H,7,16-18,33H2,1-3H3
    /t28-/m1/s1;
    PGXYIBJJCLWJST-MUUNZHRXSA-N    		 CC(C)[CH](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(C
    c3ccccc3)C(=O)c4ccc(Cl)cc4O2; O=C(c1ccc(
    cc1)C)N(CCCN)C(C=3Oc2cc(Cl)ccc2C(=O)C=3C
    c4ccccc4)C(C)C; Cc1ccc(cc1)C(=O)N(CCCN)[
    C@@H](C2=C(C(=O)c3ccc(cc3O2)Cl)Cc4ccccc4
    )C(C)C; Cc1ccc(cc1)C(=O)N(CCCN)C(C2=C(C(
    =O)c3ccc(cc3O2)Cl)Cc4ccccc4)C(C)C; CC(C)
    [C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3c
    cccc3)C(=O)c4ccc(Cl)cc4O2    		 N-(3-azanylpropyl)-N-[(1R)-1-[7-chloranyl-4-oxidanylidene-3-(phenylmethyl)chromen-2-yl]-2-methyl-propyl]-4-methyl-benzamide
    28619
    MJR    		 1 C12 H12 Cl N3 O InChI=1S/C12H12ClN3O/c1-8
    -11(7-14-16-8)15-12(17)6-
    9-3-2-4-10(13)5-9/h2-5,7H
    ,6H2,1H3,(H,14,16)(H,15,1
    7);
    YSMRCXUJRFLNNU-UHFFFAOYSA-N    		 Cc1c(c[nH]n1)NC(=O)Cc2cccc(c2)Cl; O=C(Nc
    1c[NH]nc1C)Cc1cccc(Cl)c1; Cc1n[nH]cc1NC(
    =O)Cc2cccc(Cl)c2    		 2-(3-chlorophenyl)-N-(3-methyl-1H-pyrazol-4-yl)acetamide
    28620
    MJS    		 0 C6 H18 B N2 O2 InChI=1S/C6H17BN2O2/c1-11
    -7(10)6(9)4-2-3-5-8/h6,10
    H,2-5,8-9H2,1H3/p+1/t6-/m
    0/s1;
    POFYNIGXYSRKTM-LURJTMIESA-O    		 B(C(CCCC[NH3+])N)(O)OC; OB(OC)C(N)CCCC[N
    H3+]; B([C@H](CCCC[NH3+])N)(O)OC; COB(O)
    [CH](N)CCCC[NH3+]; COB(O)[C@@H](N)CCCC[N
    H3+]    		 (5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminium
    28621
    MJT    		 1 C14 H11 N O2 S InChI=1S/C14H11NO2S/c15-1
    8(16,17)14-12-7-3-1-5-10(
    12)9-11-6-2-4-8-13(11)14/
    h1-9H,(H2,15,16,17);
    FKFZOFZWJNHJDE-UHFFFAOYSA-N    		 N[S](=O)(=O)c1c2ccccc2cc3ccccc13; c1ccc2
    c(c1)cc3ccccc3c2S(=O)(=O)N    		 anthracene-9-sulfonamide
    28622
    MJU
    ZINC000095920909    		 1 C21 H18 N8 S InChI=1S/C21H18N8S/c22-12
    -5-8-29(11-12)20-17-14-3-
    1-2-4-15(14)26-19(17)27-2
    1(28-20)30-13-9-16-18(25-
    10-13)24-7-6-23-16/h1-4,6
    -7,9-10,12H,5,8,11,22H2,(
    H,26,27,28)/t12-/m0/s1;
    YQQNXOBXIZYKPR-LBPRGKRZSA-N    		 N[CH]1CCN(C1)c2nc(Sc3cnc4nccnc4c3)nc5[nH
    ]c6ccccc6c25; N[C@H]1CCN(C1)c2nc(Sc3cnc4
    nccnc4c3)nc5[nH]c6ccccc6c25; c1ccc2c(c1)
    c3c([nH]2)nc(nc3N4CCC(C4)N)Sc5cc6c(nccn6
    )nc5; c1ccc2c(c1)c3c([nH]2)nc(nc3N4CC[C@
    @H](C4)N)Sc5cc6c(nccn6)nc5; n2c(nc(c3c1c
    cccc1nc23)N4CCC(N)C4)Sc5cc6nccnc6nc5    		 (3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine
    28623
    MJV
    CHEMBL245621
    ZINC000000537818    		 4 C21 H22 Cl F N4 O2 InChI=1S/C21H22ClFN4O2/c2
    2-15-3-6-19-18(13-15)25-2
    1(29)27(19)17-7-10-26(11-
    8-17)12-9-24-20(28)14-1-4
    -16(23)5-2-14/h1-6,13,17H
    ,7-12H2,(H,24,28)(H,25,29
    );
    NBHPRWLFLUBAIE-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NCCN2CCC(CC2)N3c4ccc(cc4NC
    3=O)Cl)F; Fc1ccc(cc1)C(=O)NCCN2CCC(CC2)N
    3C(=O)Nc4cc(Cl)ccc34; c4c3NC(=O)N(C1CCN(
    CC1)CCNC(=O)c2ccc(cc2)F)c3ccc4Cl    		 N-{2-[4-(5-chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]ethyl}-4-fluorobenzamide;
    Halopemide
    28624
    MJW
    ZINC000000406930    		 2 C13 H13 N O InChI=1S/C13H13NO/c14-12-
    8-4-5-9-13(12)15-10-11-6-
    2-1-3-7-11/h1-9H,10,14H2;
    PLPVLSBYYOWFKM-UHFFFAOYSA-N    		 Nc1ccccc1OCc2ccccc2; c1ccc(cc1)COc2ccccc
    2N    		 2-phenylmethoxyaniline
    28625
    MJX
    CHEMBL36326
    ZINC000000005719    		 4 C18 H27 N5 O2 InChI=1S/C18H27N5O2/c19-1
    8(20)14-1-3-15(4-2-14)22-
    9-11-23(12-10-22)16-5-7-2
    1(8-6-16)13-17(24)25/h1-4
    ,16H,5-13H2,(H3,19,20)(H,
    24,25);
    QGEGSJUSWLLZLH-UHFFFAOYSA-N    		 NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O
    )=O; N=C(N)c1ccc(cc1)N1CCN(CC1)C1CCN(CC(
    =O)O)CC1; c1cc(ccc1C(=N)N)N2CCN(CC2)C3CC
    N(CC3)CC(=O)O; [H]/N=C(\c1ccc(cc1)N2CCN(
    CC2)C3CCN(CC3)CC(=O)O)/N    		 {4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid
    28626
    MJY
    CHEMBL4446255
    ZINC000199842166    		 4 C23 H26 Br F N4 O2 InChI=1S/C23H26BrFN4O2/c1
    -16(27-21(30)17-5-7-18(24
    )8-6-17)14-28-11-9-23(10-
    12-28)22(31)26-15-29(23)2
    0-4-2-3-19(25)13-20/h2-8,
    13,16H,9-12,14-15H2,1H3,(
    H,26,31)(H,27,30)/t16-/m0
    /s1;
    RFKXAYJUFUZBMA-INIZCTEOSA-N    		 CC(CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=
    O)c4ccc(cc4)Br; C4N(CC(C)NC(c1ccc(cc1)Br
    )=O)CCC3(C(NCN3c2cccc(c2)F)=O)C4; C[CH](
    CN1CCC2(CC1)N(CNC2=O)c3cccc(F)c3)NC(=O)c
    4ccc(Br)cc4; C[C@@H](CN1CCC2(CC1)N(CNC2=
    O)c3cccc(F)c3)NC(=O)c4ccc(Br)cc4; C[C@@H
    ](CN1CCC2(CC1)C(=O)NCN2c3cccc(c3)F)NC(=O
    )c4ccc(cc4)Br    		 4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide
    28627
    MJZ
    ZINC000087496038    		 18 C17 H26 N4 O17 P2 InChI=1S/C17H26N4O17P2/c1
    -5(22)19-9-8(18)11(25)13(
    15(27)28)36-16(9)37-40(32
    ,33)38-39(30,31)34-4-6-10
    (24)12(26)14(35-6)21-3-2-
    7(23)20-17(21)29/h2-3,6,8
    -14,16,24-26H,4,18H2,1H3,
    (H,19,22)(H,27,28)(H,30,3
    1)(H,32,33)(H,20,23,29)/t
    6-,8-,9-,10-,11+,12-,13+,
    14-,16-/m1/s1;
    RRAQYLXLCYIZBB-HHKCBAECSA-N    		 O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP
    (=O)(OC3OC(C(=O)O)C(O)C(N)C3NC(=O)C)O)O;
    CC(=O)N[C@@H]1[C@@H](N)[C@H](O)[C@H](O[
    C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@
    H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)
    =O; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C
    @@H]1O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2[
    C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O
    )C(=O)O)O)N; CC(=O)N[CH]1[CH](N)[CH](O)[
    CH](O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O
    [CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=
    O; CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)O
    CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O
    )N
    28628
    MK0
    ZINC000087520428    		 1 C38 H77 O9 P InChI=1S/C38H77O9P/c1-7-8
    -9-10-11-17-29(2)18-12-19
    -30(3)20-13-21-31(4)22-14
    -23-32(5)24-15-25-33(6)26
    -16-27-45-48(43,44)47-38-
    37(42)36(41)35(40)34(28-3
    9)46-38/h29-42H,7-28H2,1-
    6H3,(H,43,44)/t29-,30-,31
    -,32-,33-,34+,35+,36-,37-
    ,38-/m0/s1;
    BWDAWKXFHWFXEQ-RIEBCBCMSA-N    		 CCCCCCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH
    ](C)CCC[CH](C)CCCO[P](O)(=O)O[CH]1O[CH](
    CO)[CH](O)[CH](O)[CH]1O; CCCCCCCC(C)CCCC
    (C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)OC1C
    (C(C(C(O1)CO)O)O)O; CCCCCCC[C@H](C)CCC[C
    @H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C
    CCO[P@](=O)(O)O[C@H]1[C@H]([C@H]([C@@H](
    [C@H](O1)CO)O)O)O; CCCCCCC[C@H](C)CCC[C@
    H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC
    CO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[
    C@H](O)[C@@H]1O; O=P(O)(OC1OC(C(O)C(O)C1
    O)CO)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C
    )CCCCCCC    		 1-O-[(S)-hydroxy{[(4S,8S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-beta-D-mannopyranose
    28629
    MK1
    CHEMBL115
    DB00224
    ZINC000022448696    		 36 C36 H47 N5 O4 InChI=1S/C36H47N5O4/c1-36
    (2,3)39-35(45)31-24-40(22
    -26-12-9-15-37-21-26)16-1
    7-41(31)23-29(42)19-28(18
    -25-10-5-4-6-11-25)34(44)
    38-33-30-14-8-7-13-27(30)
    20-32(33)43/h4-15,21,28-2
    9,31-33,42-43H,16-20,22-2
    4H2,1-3H3,(H,38,44)(H,39,
    45)/t28-,29+,31+,32-,33+/
    m1/s1;
    CBVCZFGXHXORBI-PXQQMZJSSA-N    		 CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[
    C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4
    ccccc34)Cc5cccnc5; O=C(NC2c1ccccc1CC2O)C
    (Cc3ccccc3)CC(O)CN5C(C(=O)NC(C)(C)C)CN(C
    c4cnccc4)CC5; CC(C)(C)NC(=O)[CH]1CN(CCN1
    C[CH](O)C[CH](Cc2ccccc2)C(=O)N[CH]3[CH](
    O)Cc4ccccc34)Cc5cccnc5; CC(C)(C)NC(=O)C1
    CN(CCN1CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4C
    C3O)O)Cc5cccnc5; CC(C)(C)NC(=O)[C@@H]1C[
    N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=
    O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5    		 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE;
    INDINAVIR
    28630
    MK2
    CHEMBL590110
    ZINC000044460337    		 11 C19 H14 N6 O InChI=1S/C19H14N6O/c20-19
    -21-6-5-17(24-19)23-13-7-
    12-10-22-25-18(12)14(9-13
    )16-8-11-3-1-2-4-15(11)26
    -16/h1-10H,(H,22,25)(H3,2
    0,21,23,24);
    IQDDLNJTLVXFQA-UHFFFAOYSA-N    		 n1ccc(nc1N)Nc4cc(c3oc2ccccc2c3)c5c(c4)cn
    n5; c1ccc2c(c1)cc(o2)c3cc(cc4c3[nH]nc4)N
    c5ccnc(n5)N; Nc1nccc(Nc2cc3cn[nH]c3c(c2)
    c4oc5ccccc5c4)n1    		 N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine;
    N4-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
    28631
    MK3
    ZINC000058650277    		 1 C20 H15 N5 O2 S InChI=1S/C20H15N5O2S/c1-2
    2-19(27)17-9-12-3-2-11(8-
    16(12)28-17)14-10-13(4-5-
    15(14)26)24-18-6-7-23-20(
    21)25-18/h2-10,26H,1H2,(H
    3,21,23,24,25);
    KCQAKLMJFBAMFX-UHFFFAOYSA-N    		 C=NC(=O)c1cc2ccc(cc2s1)c3cc(ccc3O)Nc4ccn
    c(n4)N; Nc1nccc(Nc2ccc(O)c(c2)c3ccc4cc(s
    c4c3)C(=O)N=C)n1    		 6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-N-methylidene-1-benzothiophene-2-carboxamide;
    6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-methylbenzo[b]thiophene-2-carboxamide
    28632
    MK4
    ZINC000584905625    		 1 C16 H11 Br3 Cl N O4 InChI=1S/C16H11Br3ClNO4/c
    17-8-3-12(18)11(13(19)4-8
    )6-21-16(24)10-2-1-9(20)5
    -14(10)25-7-15(22)23/h1-5
    H,6-7H2,(H,21,24)(H,22,23
    );
    MOXQMGQGUBSXPN-UHFFFAOYSA-N    		 Brc1cc(Br)cc(Br)c1CNC(=O)c2ccc(Cl)cc2OCC
    (=O)O; c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2c(
    cc(cc2Br)Br)Br; OC(=O)COc1cc(Cl)ccc1C(=O
    )NCc2c(Br)cc(Br)cc2Br    		 {5-chloro-2-[(2,4,6-tribromobenzyl)carbamoyl]phenoxy}acetic acid
    28633
    MK5
    CHEMBL2165912
    ZINC000095553258    		 2 C27 H37 Cl2 N3 O7 S InChI=1S/C27H37Cl2N3O7S/c
    1-4-19(2)17-32(40(36,37)2
    2-12-10-21(38-3)11-13-22)
    18-24(33)23(16-20-8-6-5-7
    -9-20)31-27(35)39-15-14-3
    0-26(34)25(28)29/h5-13,19
    ,23-25,33H,4,14-18H2,1-3H
    3,(H,30,34)(H,31,35)/t19-
    ,23-,24+/m0/s1;
    JJONTVSMJKRGJO-WDJPJFJCSA-N    		 CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=
    O)OCCNC(=O)C(Cl)Cl)O)S(=O)(=O)c2ccc(cc2)
    OC; CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCNC(
    =O)C(Cl)Cl)O)S(=O)(=O)c2ccc(cc2)OC; CC[C
    @H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O
    )OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC)cc
    2; CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC
    (=O)OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC
    )cc2; O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCC
    NC(=O)C(Cl)Cl)Cc1ccccc1)c2ccc(OC)cc2    		 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
    28634
    MK6
    CHEMBL4297471
    DB14937    		 2 C29 H31 N O6 S InChI=1S/C29H31NO6S/c1-17
    -10-22(35-8-5-9-37(3,33)3
    4)11-18(2)26(17)20-7-4-6-
    19(12-20)16-36-25-14-21-1
    3-23-27(24(21)15-30-25)28
    (23)29(31)32/h4,6-7,10-12
    ,14-15,23,27-28H,5,8-9,13
    ,16H2,1-3H3,(H,31,32)/t23
    -,27-,28+/m1/s1;
    CODQKEMYZZKQAE-QPVYNBJUSA-N    		 O=C(O)C1C2C1Cc3c2cnc(c3)OCc4cc(ccc4)c5c(
    cc(OCCCS(=O)(C)=O)cc5C)C; Cc1cc(cc(c1c2c
    ccc(c2)COc3cc4c(cn3)C5C(C4)C5C(=O)O)C)OC
    CCS(=O)(=O)C; Cc1cc(cc(c1c2cccc(c2)COc3c
    c4c(cn3)[C@H]5[C@@H](C4)[C@@H]5C(=O)O)C)
    OCCCS(=O)(=O)C; Cc1cc(OCCC[S](C)(=O)=O)c
    c(C)c1c2cccc(COc3cc4C[C@H]5[C@@H]([C@H]5
    c4cn3)C(O)=O)c2; Cc1cc(OCCC[S](C)(=O)=O)
    cc(C)c1c2cccc(COc3cc4C[CH]5[CH]([CH]5c4c
    n3)C(O)=O)c2    		 (5aR,6S,6aS)-3-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid
    28635
    MK7
    ZINC000098209180    		 9 C12 H22 N4 O6 S InChI=1S/C12H22N4O6S/c17-
    8-16-7-10(15-22-23(19,20)
    21)1-2-11(16)12(18)14-9-3
    -5-13-6-4-9/h8-11,13,15H,
    1-7H2,(H,14,18)(H,19,20,2
    1)/t10-,11+/m1/s1;
    VGHMECNLFQGIJM-MNOVXSKESA-N    		 C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O
    )NC2CCNCC2; O[S](=O)(=O)ON[CH]1CC[CH](N(
    C1)C=O)C(=O)NC2CCNCC2; O=CN2C(C(=O)NC1CC
    NCC1)CCC(NOS(=O)(=O)O)C2; O[S](=O)(=O)ON
    [C@@H]1CC[C@H](N(C1)C=O)C(=O)NC2CCNCC2;
    C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NC2CCNCC
    2    		 (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide;
    MK-7655, bound form
    28636
    MK8
    ZINC000017288888    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-4-
    5-7(2,8)6(9)10/h3-5,8H2,1
    -2H3,(H,9,10)/t7-/m0/s1;
    LKZQHZQXROBVOO-ZETCQYMHSA-N    		 CCCCC(C)(C(=O)O)N; CCCC[C@@](C)(C(=O)O)N
    ; CCCC[C@](C)(N)C(O)=O; O=C(O)C(N)(CCCC)
    C; CCCC[C](C)(N)C(O)=O    		 2-methyl-L-norleucine
    28637
    MK9
    CHEMBL2216830
    ZINC000095564544    		 2 C32 H39 Cl2 N7 O4 InChI=1S/C32H39Cl2N7O4/c1
    -6-26(42)37-23-13-11-12-2
    1(16-23)19-41-30-22(18-36
    -31(38-30)35-14-9-10-15-3
    9(7-2)8-3)20-40(32(41)43)
    29-27(33)24(44-4)17-25(45
    -5)28(29)34/h6,11-13,16-1
    8H,1,7-10,14-15,19-20H2,2
    -5H3,(H,37,42)(H,35,36,38
    );
    DNVFTXQYIYFQBW-UHFFFAOYSA-N    		 CCN(CC)CCCCNc1ncc2CN(C(=O)N(Cc3cccc(NC(=
    O)C=C)c3)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl; CC
    N(CC)CCCCNc1ncc2c(n1)N(C(=O)N(C2)c3c(c(c
    c(c3Cl)OC)OC)Cl)Cc4cccc(c4)NC(=O)C=C; Cl
    c1c(c(c(cc1OC)OC)Cl)N2C(N(c3c(C2)cnc(NCC
    CCN(CC)CC)n3)Cc4cc(ccc4)NC(\C=C)=O)=O    		 N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide
    28638
    MKA
    CHEMBL5078848    		 2 C22 H25 F N4 O2 InChI=1S/C22H25FN4O2/c1-1
    5(24-21(28)16-6-8-17(23)9
    -7-16)14-26-12-10-18(11-1
    3-26)27-20-5-3-2-4-19(20)
    25-22(27)29/h2-9,15,18H,1
    0-14H2,1H3,(H,24,28)(H,25
    ,29)/t15-/m0/s1;
    KKKBWVASRHMJPO-HNNXBMFYSA-N    		 c4ccc3c(N(C2CCN(CC(C)NC(=O)c1ccc(cc1)F)C
    C2)C(=O)N3)c4; CC(CN1CCC(CC1)N2c3ccccc3N
    C2=O)NC(=O)c4ccc(cc4)F; C[CH](CN1CCC(CC1
    )N2C(=O)Nc3ccccc23)NC(=O)c4ccc(F)cc4; C[
    C@@H](CN1CCC(CC1)N2c3ccccc3NC2=O)NC(=O)c
    4ccc(cc4)F; C[C@@H](CN1CCC(CC1)N2C(=O)Nc
    3ccccc23)NC(=O)c4ccc(F)cc4    		 4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide
    28639
    MKB    		 2 C20 H18 N4 O5 S InChI=1S/C20H18N4O5S/c25-
    19(14-1-3-16-13(11-14)5-6
    -21-16)23-7-9-24(10-8-23)
    30(27,28)15-2-4-17-18(12-
    15)29-20(26)22-17/h1-6,11
    -12,21H,7-10H2,(H,22,26);
    HNCVDRFFJZJQRW-UHFFFAOYSA-N    		 O=C1Nc2ccc(cc2O1)[S](=O)(=O)N3CCN(CC3)C(
    =O)c4ccc5[nH]ccc5c4; c1cc2c(cc[nH]2)cc1C
    (=O)N3CCN(CC3)S(=O)(=O)c4ccc5c(c4)OC(=O)
    N5    		 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one
    28640
    MKC
    CHEMBL35033
    DB08188
    ZINC000001536588    		 1 C17 H22 N2 O3 InChI=1S/C17H22N2O3/c1-4-
    22-11-19-14(10-13-8-6-5-7
    -9-13)15(12(2)3)16(20)18-
    17(19)21/h5-9,12H,4,10-11
    H2,1-3H3,(H,18,20,21);
    MLILORUFDVLTSP-UHFFFAOYSA-N    		 CCOCN1C(=O)NC(=O)C(=C1Cc2ccccc2)C(C)C; C
    COCN1C(=C(C(=O)NC1=O)C(C)C)Cc2ccccc2; O=
    C1C(=C(N(C(=O)N1)COCC)Cc2ccccc2)C(C)C    		 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL
    28641
    MKD
    ZINC000001652266    		 0 C9 H19 N O2 InChI=1S/C9H19NO2/c1-3-4-
    5-6-7-9(2,10)8(11)12/h3-7
    ,10H2,1-2H3,(H,11,12)/t9-
    /m0/s1;
    ZVGFZQSYGLIZHE-VIFPVBQESA-N    		 CCCCCC[C@@](C)(C(=O)O)N; CCCCCC[C](C)(N)
    C(O)=O; CCCCCCC(C)(C(=O)O)N; CCCCCC[C@](
    C)(N)C(O)=O; O=C(O)C(N)(CCCCCC)C    		 (2S)-2-amino-2-methyloctanoic acid
    28642
    MKE
    ZINC000005883700    		 0 C6 H11 N O3 InChI=1S/C6H11NO3/c1-4(8)
    5(7)2-3-6(9)10/h5H,2-3,7H
    2,1H3,(H,9,10)/t5-/m0/s1;
    BEQNQQMUNXSRBI-YFKPBYRVSA-N    		 CC(=O)C(CCC(=O)O)N; CC(=O)[C@H](CCC(=O)O
    )N; CC(=O)[C@@H](N)CCC(O)=O; O=C(C(N)CCC
    (=O)O)C; CC(=O)[CH](N)CCC(O)=O    		 (4S)-4-AMINO-5-OXOHEXANOIC ACID;
    METHYLKETONE GLUTAMATE
    28643
    MKF    		 0 C6 H12 N2 O4 InChI=1S/C6H12N2O4/c1-8(2
    )6(11)12-3-4(7)5(9)10/h4H
    ,3,7H2,1-2H3,(H,9,10)/t4-
    /m0/s1;
    YZZSSACJQJKEJY-BYPYZUCNSA-N    		 CN(C)C(=O)OC[C@H](N)C(O)=O; CN(C)C(=O)OC
    [CH](N)C(O)=O; CN(C)C(=O)OCC(C(=O)O)N; C
    N(C)C(=O)OC[C@@H](C(=O)O)N    		 (2~{S})-2-azanyl-3-(dimethylcarbamoyloxy)propanoic acid
    28644
    MKG
    CHEMBL5085284    		 6 C24 H27 F2 N3 O3 InChI=1S/C24H27F2N3O3/c1-
    16(28-22(30)17-5-7-19(25)
    8-6-17)15-29-11-9-24(10-1
    2-29)21(14-27-23(31)32-24
    )18-3-2-4-20(26)13-18/h2-
    8,13,16,21H,9-12,14-15H2,
    1H3,(H,27,31)(H,28,30)/t1
    6-,21-/m0/s1;
    QLCFHHJOCOKGIV-KKSFZXQISA-N    		 CC(CN1CCC2(CC1)C(CNC(=O)O2)c3cccc(c3)F)N
    C(=O)c4ccc(cc4)F; C[C@@H](CN1CCC2(CC1)[C
    @@H](CNC(=O)O2)c3cccc(c3)F)NC(=O)c4ccc(c
    c4)F; N3(CCC1(OC(=O)NCC1c2cc(ccc2)F)CC3)
    CC(C)NC(=O)c4ccc(cc4)F; C[CH](CN1CCC2(CC
    1)OC(=O)NC[CH]2c3cccc(F)c3)NC(=O)c4ccc(F
    )cc4; C[C@@H](CN1CCC2(CC1)OC(=O)NC[C@H]2
    c3cccc(F)c3)NC(=O)c4ccc(F)cc4    		 4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide
    28645
    MKH
    CHEMBL1234349
    ZINC000058651014    		 6 C24 H27 N3 O5 S InChI=1S/C24H27N3O5S/c28-
    22-14-17-26(23(29)25-22)1
    5-8-18-33(31,32)27-16-7-1
    3-21(27)24(30,19-9-3-1-4-
    10-19)20-11-5-2-6-12-20/h
    1-6,9-12,14,17,21,30H,7-8
    ,13,15-16,18H2,(H,25,28,2
    9)/t21-/m1/s1;
    NBGXNYZRJDHHHU-OAQYLSRUSA-N    		 O=S(=O)(N3C(C(O)(c1ccccc1)c2ccccc2)CCC3)
    CCCN4C=CC(=O)NC4=O; c1ccc(cc1)C(c2ccccc2
    )([C@H]3CCCN3S(=O)(=O)CCCN4C=CC(=O)NC4=O
    )O; OC([CH]1CCCN1[S](=O)(=O)CCCN2C=CC(=O
    )NC2=O)(c3ccccc3)c4ccccc4; c1ccc(cc1)C(c
    2ccccc2)(C3CCCN3S(=O)(=O)CCCN4C=CC(=O)NC
    4=O)O; OC([C@H]1CCCN1[S](=O)(=O)CCCN2C=C
    C(=O)NC2=O)(c3ccccc3)c4ccccc4    		 1-[3-({(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}sulfonyl)propyl]pyrimidine-2,4(1H,3H)-dione
    28646
    MKI    		 1 C15 H15 Cl N2 O InChI=1S/C15H15ClN2O/c1-1
    1-6-7-17-10-14(11)18(2)15
    (19)9-12-4-3-5-13(16)8-12
    /h3-8,10H,9H2,1-2H3;
    KTTFDHLIVPVQIE-UHFFFAOYSA-N    		 Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1; Cc1ccnc
    c1N(C)C(=O)Cc2cccc(c2)Cl; CN(C(=O)Cc1ccc
    c(Cl)c1)c2cnccc2C    		 2-(3-chlorophenyl)-N-methyl-N-(4-methylpyridin-3-yl)acetamide
    28647
    MKK
    ZINC000028953522    		 2 C27 H33 F N4 O2 InChI=1S/C27H33FN4O2/c1-2
    0-10-11-24(28)25(18-20)32
    -19-27(26(29-32)21(2)33,2
    3-8-5-4-6-9-23)12-7-13-30
    -14-16-31(17-15-30)22(3)3
    4/h4-6,8-11,18H,7,12-17,1
    9H2,1-3H3/t27-/m0/s1;
    RYUBEOMELHCHMO-MHZLTWQESA-N    		 Cc1ccc(c(c1)N2CC(C(=N2)C(=O)C)(CCCN3CCN(
    CC3)C(=O)C)c4ccccc4)F; CC(=O)N1CCN(CCC[C
    ]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c4ccccc4)C
    C1; Cc1ccc(c(c1)N2C[C@@](C(=N2)C(=O)C)(C
    CCN3CCN(CC3)C(=O)C)c4ccccc4)F; CC(=O)N1C
    CN(CCC[C@]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c
    4ccccc4)CC1; Fc1ccc(cc1N4N=C(C(=O)C)C(c2
    ccccc2)(CCCN3CCN(C(=O)C)CC3)C4)C    		 1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUORO-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]ETHANONE
    28648
    MKM
    CHEMBL365141
    ZINC000003995983    		 3 C25 H41 N O2 InChI=1S/C25H41NO2/c1-5-2
    6(6-2)15-16-28-19-11-13-2
    4(3)18(17-19)7-8-20-21-9-
    10-23(27)25(21,4)14-12-22
    (20)24/h7,19-22H,5-6,8-17
    H2,1-4H3/t19-,20-,21-,22-
    ,24-,25-/m0/s1;
    DMZCCFMMPHJWQY-BKWLFHPQSA-N    		 CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4
    =O)C)C; CCN(CC)CCO[C@H]1CC[C@@]2([C@H]3C
    C[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C;
    CCN(CC)CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4
    (C)[C@@H](CCC4=O)[C@@H]3CC=C2C1; CCN(CC)
    CCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CCC4
    =O)[CH]3CC=C2C1; N(CCOC2CCC3(C1CCC4(C(C1
    CC=C3C2)CCC4=O)C)C)(CC)CC    		 3beta-(2-Diethylaminoethoxy)androst-5-en-17-one
    28649
    MKN
    ZINC000001039495    		 1 C11 H8 N2 S2 InChI=1S/C11H8N2S2/c1-2-1
    0(14-7-1)11-4-3-9(15-11)8
    -5-6-12-13-8/h1-7H,(H,12,
    13);
    JTXMBJSVNQHHPW-UHFFFAOYSA-N    		 c1cc(sc1)c2ccc(s2)c3cc[nH]n3; [nH]1ccc(n
    1)c2sc(cc2)c3sccc3    		 3-(5-thiophen-2-ylthiophen-2-yl)-1~{H}-pyrazole
    28650
    MKO    		 4 C12 H10 O8 V InChI=1S/2C6H6O3.2O.V/c2*
    1-4-6(8)5(7)2-3-9-4;;;/h2
    *2-3H,1H3,(H-,7,8);;;/q;;
    2*-1;+4/p-2;
    KTNYRVZCCOTYPZ-UHFFFAOYSA-L    		 Cc1[o+]ccc2O[V]3([O-])([O-])(Oc4cc[o+]c(
    C)c4O3)Oc12; Cc1c2c(cc[o+]1)O[V]3(O2)(Oc
    4cc[o+]c(c4O3)C)([O-])[O-]    		 8,8-bis($l^{1}-oxidanyl)-2,2'-dimethyl-8,8'-spirobi[3$l^{4},7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1(6),2,4-triene]
    28651
    MKP    		 1 C21 H21 N5 O3 InChI=1S/C21H21N5O3/c1-12
    -5-6-13(19(27)24-17-7-8-2
    9-25-17)9-15(12)14-10-16-
    18(22-11-14)26(20(28)23-1
    6)21(2,3)4/h5-11H,1-4H3,(
    H,23,28)(H,24,25,27);
    OTRRQGBKFMGRTG-UHFFFAOYSA-N    		 Cc1ccc(cc1c2cc3c(nc2)N(C(=O)N3)C(C)(C)C)
    C(=O)Nc4ccon4; Cc1ccc(cc1c2cnc3N(C(=O)Nc
    3c2)C(C)(C)C)C(=O)Nc4ccon4; c1c(ccc(c1c2
    cc3c(nc2)N(C(N3)=O)C(C)(C)C)C)C(Nc4ccon4
    )=O    		 3-(3-tert-butyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)-4-methyl-N-(1,2-oxazol-3-yl)benzamide
    28652
    MKQ    		 7 C18 H15 N O2 S InChI=1S/C18H15NO2S/c19-2
    2(20,21)18-12-16(14-7-3-1
    -4-8-14)11-17(13-18)15-9-
    5-2-6-10-15/h1-13H,(H2,19
    ,20,21);
    PHBFAANGULMPGH-UHFFFAOYSA-N    		 N[S](=O)(=O)c1cc(cc(c1)c2ccccc2)c3ccccc3
    ; c1ccc(cc1)c2cc(cc(c2)S(=O)(=O)N)c3cccc
    c3    		 3,5-diphenylbenzenesulfonamide
    28653
    MKR
    CHEMBL250125
    ZINC000016052415    		 2 C27 H31 F N4 O3 InChI=1S/C27H31FN4O3/c1-1
    9(33)26-27(21-7-4-3-5-8-2
    1,11-6-12-30-13-15-31(16-
    14-30)20(2)34)25-18-35-24
    -10-9-22(28)17-23(24)32(2
    5)29-26/h3-5,7-10,17,25H,
    6,11-16,18H2,1-2H3/t25-,2
    7+/m0/s1;
    BWKAHABETZLDBG-AHKZPQOWSA-N    		 CC(=O)C1=NN2c3cc(ccc3OC[C@H]2[C@@]1(CCCN
    4CCN(CC4)C(=O)C)c5ccccc5)F; CC(=O)C1=NN2
    c3cc(ccc3OCC2C1(CCCN4CCN(CC4)C(=O)C)c5cc
    ccc5)F; CC(=O)N1CCN(CCC[C]2([CH]3COc4ccc
    (F)cc4N3N=C2C(C)=O)c5ccccc5)CC1; CC(=O)N
    1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2
    C(C)=O)c5ccccc5)CC1; O=C(N1CCN(CC1)CCCC3
    (C(=NN2c4c(OCC23)ccc(F)c4)C(=O)C)c5ccccc
    5)C    		 1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUORO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXAZIN-2-YL}ETHANONE
    28654
    MKS
    CHEMBL323197
    ZINC000005430812    		 5 C24 H26 O6 InChI=1S/C24H26O6/c1-12(2
    )6-8-14-16(25)10-19-21(22
    (14)27)23(28)20-15(9-7-13
    (3)4)24(29-5)17(26)11-18(
    20)30-19/h6-7,10-11,25-27
    H,8-9H2,1-5H3;
    GNRIZKKCNOBBMO-UHFFFAOYSA-N    		 COc1c(O)cc2Oc3cc(O)c(CC=C(C)C)c(O)c3C(=O
    )c2c1CC=C(C)C; CC(=CCc1c(cc2c(c1O)C(=O)c
    3c(cc(c(c3CC=C(C)C)OC)O)O2)O)C; C\C(=C/C
    c3c2C(c1c(c(C\C=C(\C)C)c(O)cc1Oc2cc(O)c3
    OC)O)=O)C    		 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one;
    alpha-Mangostin
    28655
    MKT
    CHEMBL260553
    ZINC000005195818    		 4 C23 H24 O6 InChI=1S/C23H24O6/c1-11(2
    )5-7-13-15(24)9-18-20(22(
    13)27)23(28)19-14(8-6-12(
    3)4)21(26)16(25)10-17(19)
    29-18/h5-6,9-10,24-27H,7-
    8H2,1-4H3;
    VEZXFTKZUMARDU-UHFFFAOYSA-N    		 CC(=CCc1c(cc2c(c1O)C(=O)c3c(cc(c(c3CC=C(
    C)C)O)O)O2)O)C; CC(C)=CCc1c(O)cc2Oc3cc(O
    )c(O)c(CC=C(C)C)c3C(=O)c2c1O; CC(C)=[C@H
    ]Cc1c(O)cc2Oc3c(C(c2c1O)=O)c(c(c(c3)O)O)
    C[C@H]=C(C)C    		 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one;
    Gamma-mangostin
    28656
    MKU
    CHEMBL464119
    ZINC000013382496    		 5 C24 H26 O6 InChI=1S/C24H26O6/c1-12(2
    )6-7-14-19-17(10-15(25)23
    (14)28-5)29-18-11-16-13(8
    -9-24(3,4)30-16)21(26)20(
    18)22(19)27/h6,10-11,25-2
    6H,7-9H2,1-5H3;
    KJCDBAVVDILRMP-UHFFFAOYSA-N    		 CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)O
    )CCC(O4)(C)C)C; COc1c(O)cc2Oc3cc4OC(C)(C
    )CCc4c(O)c3C(=O)c2c1CC=C(C)C; C\C(=C/Cc4
    c3C(c2c(c1CCC(C)(C)Oc1cc2Oc3cc(O)c4OC)O)
    =O)C    		 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one;
    3-isomangostin
    28657
    MKV
    CHEMBL468902
    ZINC000006091048    		 1 C4 H2 Br3 N InChI=1S/C4H2Br3N/c5-2-1-
    8-4(7)3(2)6/h1,8H;
    KYSLACCYHUAOAK-UHFFFAOYSA-N    		 c1c(c(c([nH]1)Br)Br)Br; c1(c(Br)c(Br)cn1
    )Br; Brc1[nH]cc(Br)c1Br    		 2,3,4-tribromo-1H-pyrrole
    28658
    MKW    		 2 C25 H24 Cl N5 O2 InChI=1S/C25H24ClN5O2/c1-
    3-23(32)30-6-7-31-15(12-3
    0)13-33-22-11-27-21-9-16(
    19(26)8-17(21)25(22)31)24
    -14(2)4-5-20-18(24)10-28-
    29-20/h4-5,8-11,15H,3,6-7
    ,12-13H2,1-2H3,(H,28,29)/
    t15-/m1/s1;
    FXHOZGODUVOVIF-OAHLLOKOSA-N    		 CCC(=O)N1CCN2c3c4cc(c(cc4ncc3OC[C@H]2C1)
    c5c(ccc6c5c[nH]n6)C)Cl; CCC(=O)N1CCN2[C@
    @H](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[n
    H]cc56)C1; CCC(=O)N1CCN2[CH](COc3cnc4cc(
    c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1; CCC(
    =O)N1CCN2c3c4cc(c(cc4ncc3OCC2C1)c5c(ccc6
    c5c[nH]n6)C)Cl    		 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
    28659
    MKX    		 0 C15 H19 N6 O10 P InChI=1S/C15H19N6O10P/c1-
    5(22)7-13(25)21(15(26)19-
    7)12-8-11(16-3-17-12)20(4
    -18-8)14-10(24)9(23)6(31-
    14)2-30-32(27,28)29/h3-7,
    9-10,14,22-24H,2H2,1H3,(H
    ,19,26)(H2,27,28,29)/t5-,
    6-,7+,9-,10-,14-/m1/s1;
    XJXCKRLKTAHJMN-CKTDUXNWSA-N    		 CC(C1C(=O)N(C(=O)N1)c2c3c(ncn2)n(cn3)C4C
    (C(C(O4)COP(=O)(O)O)O)O)O; C[C@H]([C@H]1
    C(=O)N(C(=O)N1)c2c3c(ncn2)n(cn3)[C@H]4[C
    @@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O;
    C[C@@H](O)[C@@H]1NC(=O)N(C1=O)c2ncnc3n(c
    nc23)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](
    O)[C@H]4O; C[CH](O)[CH]1NC(=O)N(C1=O)c2n
    cnc3n(cnc23)[CH]4O[CH](CO[P](O)(O)=O)[CH
    ](O)[CH]4O    		 [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-[(4~{S})-4-[(1~{R})-1-oxidanylethyl]-2,5-bis(oxidanylidene)imidazolidin-1-yl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate;
    cyclic N6-threonylcarbamoyladenosine 5'-monophosphate
    28660
    MKY
    ZINC000103549934    		 2 C12 H14 N4 O3 S InChI=1S/C12H14N4O3S/c1-2
    -19-10(18)6-16-8-4-3-7(17
    )5-9(8)20-12(16)15-11(13)
    14/h3-5,17H,2,6H2,1H3,(H3
    ,13,14)/b15-12-;
    QHEKEKSMRXTAKP-QINSGFPZSA-N    		 [H]/N=C(\N)/N=C\1/N(c2ccc(cc2S1)O)CC(=O)
    OCC; O=C(OCC)CN1c2ccc(O)cc2S\C1=N/C(=[N@
    H])N; CCOC(=O)CN1C(Sc2cc(O)ccc12)=NC(N)=
    N; CCOC(=O)CN1c2ccc(cc2SC1=NC(=N)N)O    		 ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2H)-yl]acetate
    28661
    MKZ    		 4 C23 H23 Cl N6 O InChI=1S/C23H23ClN6O/c1-3
    -21(31)29-6-8-30(9-7-29)2
    3-16-10-18(24)15(11-20(16
    )25-13-26-23)22-14(2)4-5-
    19-17(22)12-27-28-19/h4-5
    ,10-13H,3,6-9H2,1-2H3,(H,
    27,28);
    TWMDOOBUQKHYLW-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4c
    (C)ccc5[nH]ncc45; CCC(=O)N1CCN(CC1)c2c3c
    c(c(cc3ncn2)c4c(ccc5c4cn[nH]5)C)Cl    		 1-[4-[6-chloranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
    28662
    ML0
    ZINC000042852084    		 1 C27 H22 F4 N4 O3 InChI=1S/C27H22F4N4O3/c28
    -20-3-1-2-19(13-20)16-8-1
    0-18(11-9-16)24(27(29,30)
    31)38-23-14-22(34-26(33)3
    5-23)17-6-4-15(5-7-17)12-
    21(32)25(36)37/h1-11,13-1
    4,21,24H,12,32H2,(H,36,37
    )(H2,33,34,35)/t21-,24+/m
    0/s1;
    JZWUKILTKYJLCN-XUZZJYLKSA-N    		 c1cc(cc(c1)F)c2ccc(cc2)[C@H](C(F)(F)F)Oc
    3cc(nc(n3)N)c4ccc(cc4)C[C@@H](C(=O)O)N;
    c1cc(cc(c1)F)c2ccc(cc2)C(C(F)(F)F)Oc3cc(
    nc(n3)N)c4ccc(cc4)CC(C(=O)O)N; N[CH](Cc1
    ccc(cc1)c2cc(O[CH](c3ccc(cc3)c4cccc(F)c4
    )C(F)(F)F)nc(N)n2)C(O)=O; Fc1cccc(c1)c2c
    cc(cc2)C(Oc4nc(nc(c3ccc(cc3)CC(C(=O)O)N)
    c4)N)C(F)(F)F; N[C@@H](Cc1ccc(cc1)c2cc(O
    [C@H](c3ccc(cc3)c4cccc(F)c4)C(F)(F)F)nc(
    N)n2)C(O)=O    		 4-{2-amino-6-[(1R)-2,2,2-trifluoro-1-(3'-fluorobiphenyl-4-yl)ethoxy]pyrimidin-4-yl}-L-phenylalanine;
    (S)-2-Amino-3-(4-{2-amino-6-[(S)-1-(3'-fluoro-biphenyl-4-yl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid
    28663
    ML1
    CHEMBL45
    DB01065
    ZINC000000057060    		 23 C13 H16 N2 O2 InChI=1S/C13H16N2O2/c1-9(
    16)14-6-5-10-8-15-13-4-3-
    11(17-2)7-12(10)13/h3-4,7
    -8,15H,5-6H2,1-2H3,(H,14,
    16);
    DRLFMBDRBRZALE-UHFFFAOYSA-N    		 CC(=O)NCCc1c[nH]c2c1cc(cc2)OC; COc1ccc2[
    nH]cc(CCNC(C)=O)c2c1; O=C(NCCc2c1cc(OC)c
    cc1nc2)C    		 N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;
    Melatonin
    28664
    ML2
    CHEMBL289233
    DB08190
    ZINC000002516056    		 7 C13 H15 I N2 O2 InChI=1S/C13H15IN2O2/c1-8
    (17)15-6-5-10-11-7-9(18-2
    )3-4-12(11)16-13(10)14/h3
    -4,7,16H,5-6H2,1-2H3,(H,1
    5,17);
    FJDDSMSDZHURBJ-UHFFFAOYSA-N    		 CC(=O)NCCc1c2cc(ccc2[nH]c1I)OC; COc1ccc2
    [nH]c(I)c(CCNC(C)=O)c2c1; O=C(NCCc2c1cc(
    OC)ccc1nc2I)C    		 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
    28665
    ML3    		 0 C8 H19 N2 O2 S InChI=1S/C8H18N2O2S/c1-10
    (2,3)4-5-13-6-7(9)8(11)12
    /h7H,4-6,9H2,1-3H3/p+1/t7
    -/m0/s1;
    DOTVFUARKFIRGC-ZETCQYMHSA-O    		 C[N+](C)(C)CCSCC(C(=O)O)N; C[N+](C)(C)CC
    SC[CH](N)C(O)=O; C[N+](C)(C)CCSC[C@H](N)
    C(O)=O; C[N+](C)(C)CCSC[C@@H](C(=O)O)N;
    O=C(O)C(N)CSCC[N+](C)(C)C    		 2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-N,N,N-trimethylethanaminium
    28666
    ML4
    CHEMBL470083
    ZINC000040895771    		 1 C27 H26 N4 O2 InChI=1S/C27H26N4O2/c1-18
    -6-2-4-8-22(18)23-9-5-3-7
    -21(23)15-30-26-17-29-25(
    16-31-26)20-12-10-19(11-1
    3-20)14-24(28)27(32)33/h2
    -13,16-17,24H,14-15,28H2,
    1H3,(H,30,31)(H,32,33)/t2
    4-/m0/s1;
    LQRILFQFPLOLRC-DEOSSOPVSA-N    		 Cc1ccccc1c2ccccc2CNc3cnc(cn3)c4ccc(cc4)C
    [C@@H](C(=O)O)N; Cc1ccccc1c2ccccc2CNc3cn
    c(cn3)c4ccc(C[CH](N)C(O)=O)cc4; Cc1ccccc
    1c2ccccc2CNc3cnc(cn3)c4ccc(C[C@H](N)C(O)
    =O)cc4; O=C(O)C(N)Cc4ccc(c1ncc(nc1)NCc2c
    cccc2c3ccccc3C)cc4; Cc1ccccc1c2ccccc2CNc
    3cnc(cn3)c4ccc(cc4)CC(C(=O)O)N    		 4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-L-phenylalanine;
    (S)-2-Amino-3-(4-{5-[(2'-methyl-biphenyl-2-ylmethyl)-amino]-pyrazin-2-yl}-phenyl)-propionic acid
    28667
    ML5
    CHEMBL1221649
    ZINC000038190873    		 2 C16 H27 N2 O4 P InChI=1S/C16H27N2O4P/c1-2
    -3-4-5-7-13-8-6-9-14(12-1
    3)18-16(19)15(17)10-11-23
    (20,21)22/h6,8-9,12,15H,2
    -5,7,10-11,17H2,1H3,(H,18
    ,19)(H2,20,21,22)/t15-/m1
    /s1;
    FWJRVGZWNDOOFH-OAHLLOKOSA-N    		 CCCCCCc1cccc(c1)NC(=O)C(CCP(=O)(O)O)N; C
    CCCCCc1cccc(NC(=O)[C@H](N)CC[P](O)(O)=O)
    c1; CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)
    (O)O)N; CCCCCCc1cccc(NC(=O)[CH](N)CC[P](
    O)(O)=O)c1; O=C(Nc1cc(ccc1)CCCCCC)C(N)CC
    P(=O)(O)O    		 {(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid
    28668
    ML6
    CHEMBL3139608
    ZINC000098209181    		 4 C19 H20 F N3 InChI=1S/C19H20FN3/c20-17
    -5-1-3-14(11-17)4-2-10-22
    -13-15-6-7-16-8-9-19(21)2
    3-18(16)12-15/h1,3,5-9,11
    -12,22H,2,4,10,13H2,(H2,2
    1,23);
    QIPUHKWELQSESM-UHFFFAOYSA-N    		 c1cc(cc(c1)F)CCCNCc2ccc3ccc(nc3c2)N; Nc1
    ccc2ccc(CNCCCc3cccc(F)c3)cc2n1; Fc1cccc(
    c1)CCCNCc2cc3nc(ccc3cc2)N    		 7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine
    28669
    ML7
    CHEMBL4562274    		 1 C19 H16 N2 O3 S InChI=1S/C19H16N2O3S/c22-
    19(20-21-25(23,24)18-12-5
    -2-6-13-18)17-11-7-10-16(
    14-17)15-8-3-1-4-9-15/h1-
    14,21H,(H,20,22);
    HWMDJNJNDQETFD-UHFFFAOYSA-N    		 C(c1cccc(c1)c2ccccc2)(NNS(=O)(c3ccccc3)=
    O)=O; O=C(NN[S](=O)(=O)c1ccccc1)c2cccc(c
    2)c3ccccc3; c1ccc(cc1)c2cccc(c2)C(=O)NNS
    (=O)(=O)c3ccccc3    		 N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
    28670
    ML8
    CHEMBL1234353
    ZINC000058650484    		 1 C21 H24 N4 O2 InChI=1S/C21H24N4O2/c1-13
    -17-11-18(15-7-5-6-14(10-
    15)12-26)20(27)25(16-8-3-
    4-9-16)19(17)24-21(22-2)2
    3-13/h5-7,10-11,16,26H,3-
    4,8-9,12H2,1-2H3,(H,22,23
    ,24);
    LASGWNJRSNLLFV-UHFFFAOYSA-N    		 O=C2C(=Cc1c(nc(nc1C)NC)N2C3CCCC3)c4cccc(
    c4)CO; Cc1c2c(nc(n1)NC)N(C(=O)C(=C2)c3cc
    cc(c3)CO)C4CCCC4; CNc1nc(C)c2C=C(C(=O)N(
    C3CCCC3)c2n1)c4cccc(CO)c4    		 8-cyclopentyl-6-[3-(hydroxymethyl)phenyl]-4-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
    28671
    ML9
    CHEMBL1234354
    DB11974
    ZINC000117704832    		 2 C22 H27 N5 O4 InChI=1S/C22H27N5O4/c1-13
    -17-11-18(14-3-8-19(30-2)
    24-12-14)21(29)27(20(17)2
    6-22(23)25-13)15-4-6-16(7
    -5-15)31-10-9-28/h3,8,11-
    12,15-16,28H,4-7,9-10H2,1
    -2H3,(H2,23,25,26)/t15-,1
    6-;
    XDLYKKIQACFMJG-WKILWMFISA-N    		 O=C2C(=Cc1c(nc(nc1C)N)N2C3CCC(OCCO)CC3)c
    4ccc(OC)nc4; COc1ccc(cn1)C2=Cc3c(C)nc(N)
    nc3N([CH]4CC[CH](CC4)OCCO)C2=O; COc1ccc(
    cn1)C2=Cc3c(C)nc(N)nc3N([C@H]4CC[C@@H](C
    C4)OCCO)C2=O; Cc1c2c(nc(n1)N)N(C(=O)C(=C
    2)c3ccc(nc3)OC)C4CCC(CC4)OCCO    		 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one
    28672
    MLA
    CHEMBL7942
    DB02175
    ZINC000000895212    		 1 C3 H4 O4 InChI=1S/C3H4O4/c4-2(5)1-
    3(6)7/h1H2,(H,4,5)(H,6,7);
    OFOBLEOULBTSOW-UHFFFAOYSA-N    		 C(C(=O)O)C(=O)O; OC(=O)CC(O)=O; O=C(O)CC
    (=O)O    		 MALONIC ACID;
    DICARBOXYLIC ACID C3;
    PROPANEDIOLIC ACID;
    METHANEDICARBOXYLIC ACID
    28673
    MLB    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(14)8(17)10(19)12(23-3
    )21-2-4-6(15)7(16)9(18)11
    (20)22-4/h3-20H,1-2H2/t3-
    ,4-,5+,6-,7+,8+,9-,10-,11
    +,12+/m1/s1;
    DLRVVLDZNNYCBX-CQHUIXDMSA-N    		 OC[CH]1O[CH](OC[CH]2O[CH](O)[CH](O)[CH](
    O)[CH]2O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O
    [C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)
    [C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O; C(C1C
    (C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
    ; C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)
    OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O
    )O)O)O)O)O)O; O(CC1OC(O)C(O)C(O)C1O)C2OC
    (C(O)C(O)C2O)CO    		 6-O-alpha-D-galactopyranosyl-alpha-D-glucopyranose;
    melibiose
    28674
    MLC
    CHEMBL1234355
    DB04524
    ZINC000008551112    		 58 C24 H38 N7 O19 P3 S InChI=1S/C24H38N7O19P3S/c
    1-24(2,19(37)22(38)27-4-3
    -13(32)26-5-6-54-15(35)7-
    14(33)34)9-47-53(44,45)50
    -52(42,43)46-8-12-18(49-5
    1(39,40)41)17(36)23(48-12
    )31-11-30-16-20(25)28-10-
    29-21(16)31/h10-12,17-19,
    23,36-37H,3-9H2,1-2H3,(H,
    26,32)(H,27,38)(H,33,34)(
    H,42,43)(H,44,45)(H2,25,2
    8,29)(H2,39,40,41)/t12-,1
    7-,18-,19+,23-/m1/s1;
    LTYOQGRJFJAKNA-DVVLENMVSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSC(=O)CC(=O)O)O; CC(C)(CO[P@@](=O)(O
    )O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H
    ](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C
    (=O)NCCC(=O)NCCSC(=O)CC(=O)O)O; CC(C)(CO
    [P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C
    @H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc
    23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=
    O; O=C(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)
    (C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)C(O)C3OP(=O)(O)O; CC(C)(CO[P](O)(=
    O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[
    P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)
    NCCC(=O)NCCSC(=O)CC(O)=O    		 MALONYL-COENZYME A
    28675
    MLD
    DB04736
    ZINC000096006131    		 18 C37 H59 N7 O20 InChI=1S/C37H59N7O20/c1-1
    3(30(51)44-20(35(58)59)9-
    10-23(48)43-19(8-6-7-18(3
    8)34(56)57)32(53)40-14(2)
    33(54)55)39-31(52)15(3)61
    -29-25(42-17(5)47)36-60-1
    2-22(63-36)28(29)64-37-24
    (41-16(4)46)27(50)26(49)2
    1(11-45)62-37/h13-15,18-2
    2,24-29,36-37,45,49-50H,6
    -12,38H2,1-5H3,(H,39,52)(
    H,40,53)(H,41,46)(H,42,47
    )(H,43,48)(H,44,51)(H,54,
    55)(H,56,57)(H,58,59)/t13
    -,14+,15+,18+,19-,20+,21+
    ,22+,24+,25+,26+,27+,28+,
    29+,36+,37-/m0/s1;
    UPFMKPIBAIPLHT-RSJSDIDPSA-N    		 C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C
    @H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O
    )NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H]2OC[
    C@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C
    @H](O3)CO)O)O)NC(=O)C)O2)NC(=O)C; CC(C(=
    O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C
    (=O)O)C(=O)O)NC(=O)C(C)OC1C(C2OCC(C1OC3C
    (C(C(C(O3)CO)O)O)NC(=O)C)O2)NC(=O)C; O=C
    (O)C(NC(=O)C(NC(=O)CCC(C(=O)O)NC(=O)C(NC
    (=O)C(OC3C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C2
    OC(OC2)C3NC(=O)C)C)C)CCCC(C(=O)O)N)C; C[
    CH](NC(=O)[CH](CCC[CH](N)C(O)=O)NC(=O)CC
    [CH](NC(=O)[CH](C)NC(=O)[CH](C)O[CH]1[CH
    ](NC(C)=O)[CH]2OC[CH](O2)[CH]1O[CH]3O[CH
    ](CO)[CH](O)[CH](O)[CH]3NC(C)=O)C(O)=O)C
    (O)=O; C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C
    (O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O
    )[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H]2
    OC[C@@H](O2)[C@H]1O[C@@H]3O[C@H](CO)[C@@
    H](O)[C@H](O)[C@H]3NC(C)=O)C(O)=O)C(O)=O    		 GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-MESO-A2PM-D-ALA;
    2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE
    28676
    MLE
    ZINC000000160405    		 2 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    4-6(8-3)7(9)10/h5-6,8H,4H
    2,1-3H3,(H,9,10)/t6-/m0/s
    1;
    XJODGRWDFZVTKW-LURJTMIESA-N    		 CC(C)CC(C(=O)O)NC; CC(C)C[C@@H](C(=O)O)N
    C; CN[CH](CC(C)C)C(O)=O; CN[C@@H](CC(C)C
    )C(O)=O; O=C(O)C(NC)CC(C)C    		 N-METHYLLEUCINE
    28677
    MLG
    CHEMBL8706
    DB04017
    ZINC000022200090    		 8 C13 H15 Cl2 N O InChI=1S/C13H15Cl2NO/c1-3
    -7-16(2)8-4-9-17-13-6-5-1
    1(14)10-12(13)15/h1,5-6,1
    0H,4,7-9H2,2H3;
    BTFHLQRNAMSNLC-UHFFFAOYSA-N    		 Clc1cc(Cl)ccc1OCCCN(CC#C)C; CN(CCCOc1ccc
    (cc1Cl)Cl)CC#C; C[N@](CCCOc1ccc(cc1Cl)Cl
    )CC#C; CN(CCCOc1ccc(Cl)cc1Cl)CC#C    		 N-[3-(2,4-DICHLOROPHENOXY)PROPYL]-N-METHYL-N-PROP-2-YNYLAMINE;
    N-METHYL-N-PROPARGYL-3-(2,4-DICHLOROPHENOXY)PROPYLAMINE
    28678
    MLH
    CHEMBL1198355
    ZINC000001233995    		 2 C20 H21 Br N2 O3 InChI=1S/C20H21BrN2O3/c1-
    4-26-20(25)19-14-10-18(24
    )15(21)11-16(14)23(17(19)
    12-22(2)3)13-8-6-5-7-9-13
    /h5-11,24H,4,12H2,1-3H3;
    UJLZWNQHEVGZBY-UHFFFAOYSA-N    		 CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(
    O)cc13; CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c
    3ccccc3)Br)O    		 ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate
    28679
    MLI
    DB02201    		 70 C3 H2 O4 InChI=1S/C3H4O4/c4-2(5)1-
    3(6)7/h1H2,(H,4,5)(H,6,7)
    /p-2;
    OFOBLEOULBTSOW-UHFFFAOYSA-L    		 [O-]C(=O)CC([O-])=O; C(C(=O)[O-])C(=O)[O
    -]    		 MALONATE ION
    28680
    MLJ
    CHEMBL3184132
    ZINC000169340548    		 1 C21 H21 F3 N2 O3 InChI=1S/C21H21F3N2O3/c22
    -21(23,24)29-16-10-8-15(9
    -11-16)20(28)25-13-12-19(
    27)26-18-7-3-5-14-4-1-2-6
    -17(14)18/h1-2,4,6,8-11,1
    8H,3,5,7,12-13H2,(H,25,28
    )(H,26,27)/t18-/m1/s1;
    SGNRHEDBLPGDDC-GOSISDBHSA-N    		 c1ccc2c(c1)CCC[C@H]2NC(=O)CCNC(=O)c3ccc(
    cc3)OC(F)(F)F; FC(F)(F)Oc1ccc(cc1)C(=O)N
    CCC(=O)N[C@@H]2CCCc3ccccc23; c1ccc2c(c1)
    CCCC2NC(=O)CCNC(=O)c3ccc(cc3)OC(F)(F)F;
    FC(F)(F)Oc1ccc(cc1)C(=O)NCCC(=O)N[CH]2CC
    Cc3ccccc23    		 ~{N}-[3-oxidanylidene-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-4-(trifluoromethyloxy)benzamide
    28681
    MLK
    CHEMBL4454983
    ZINC000024707797    		 60 C37 H50 N2 O10 InChI=1S/C37H50N2O10/c1-7
    -38-17-34(18-49-32(42)20-
    10-8-9-11-23(20)39-26(40)
    14-19(2)31(39)41)13-12-25
    (46-4)36-22-15-21-24(45-3
    )16-35(43,27(22)28(21)47-
    5)37(44,33(36)38)30(48-6)
    29(34)36/h8-11,19,21-22,2
    4-25,27-30,33,43-44H,7,12
    -18H2,1-6H3/t19-,21+,22+,
    24-,25-,27+,28-,29+,30-,3
    3-,34-,35+,36-,37+/m0/s1;
    XLTANAWLDBYGFU-VTLKBQQISA-N    		 CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C
    6OC)OC)O)O)OC)OC)COC(=O)c7ccccc7N8C(=O)C
    C(C8=O)C; CCN1C[C@@]2(CC[C@H](OC)[C@@]34
    [C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5[C@
    H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]1
    4)OC)COC(=O)c7ccccc7N8C(=O)C[C@H](C)C8=O
    ; CC[N@]1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2
    [C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H
    ]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)C
    OC(=O)c7ccccc7N8C(=O)C[C@@H](C8=O)C; CCN
    1C[C]2(CC[CH](OC)[C]34[CH]5C[CH]6[CH](C[
    C](O)([CH]5[CH]6OC)[C](O)([CH](OC)[CH]23
    )[CH]14)OC)COC(=O)c7ccccc7N8C(=O)C[CH](C
    )C8=O; O=C1N(C(=O)C(C)C1)c2ccccc2C(=O)OC
    C43C5C6(C(OC)CC3)C(N(CC)C4)C(O)(C5OC)C8(
    O)CC(OC)C7CC6C8C7OC    		 METHYLLYCACONITINE
    28682
    MLL
    CHEMBL1229070
    ZINC000054954737    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    4-6(8)7(9)10-3/h5-6H,4,8H
    2,1-3H3/t6-/m0/s1;
    QVDXUKJJGUSGLS-LURJTMIESA-N    		 CC(C)C[C@@H](C(=O)OC)N; COC(=O)[C@@H](N)
    CC(C)C; O=C(OC)C(N)CC(C)C; CC(C)CC(C(=O)
    OC)N; COC(=O)[CH](N)CC(C)C    		 METHYL L-LEUCINATE
    28683
    MLM
    DB02649
    ZINC000000901948    		 2 C3 H5 N O3 InChI=1S/C3H5NO3/c4-2(5)1
    -3(6)7/h1H2,(H2,4,5)(H,6,
    7);
    CGJMROBVSBIBKP-UHFFFAOYSA-N    		 NC(=O)CC(O)=O; C(C(=O)N)C(=O)O; O=C(N)CC
    (=O)O    		 3-AMINO-3-OXOPROPANOIC ACID
    28684
    MLN
    DB02276
    ZINC000003874621    		 2 C18 H28 N3 O8 P InChI=1S/C18H28N3O8P/c1-4
    -5-6-16(29-30(26,27)28)18
    (23)20-15(11-12(2)3)17(22
    )19-13-7-9-14(10-8-13)21(
    24)25/h7-10,12,15-16H,4-6
    ,11H2,1-3H3,(H,19,22)(H,2
    0,23)(H2,26,27,28)/t15-,1
    6-/m0/s1;
    HARXAJAHMRMERT-HOTGVXAUSA-N    		 CCCCC(C(=O)NC(CC(C)C)C(=O)Nc1ccc(cc1)[N+
    ](=O)[O-])OP(=O)(O)O; CCCC[CH](O[P](O)(O
    )=O)C(=O)N[CH](CC(C)C)C(=O)Nc1ccc(cc1)[N
    +]([O-])=O; O=C(Nc1ccc(cc1)[N+]([O-])=O)
    C(NC(=O)C(OP(=O)(O)O)CCCC)CC(C)C; CCCC[C
    @@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(cc1
    )[N+](=O)[O-])OP(=O)(O)O; CCCC[C@H](O[P]
    (O)(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc
    (cc1)[N+]([O-])=O    		 (S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE
    28685
    MLO
    CHEMBL180920
    ZINC000000001645    		 4 C18 H18 O2 InChI=1S/C18H18O2/c1-3-5-
    13-7-9-17(19)15(11-13)16-
    12-14(6-4-2)8-10-18(16)20
    /h3-4,7-12,19-20H,1-2,5-6
    H2;
    VVOAZFWZEDHOOU-UHFFFAOYSA-N    		 C=CCc1ccc(c(c1)c2cc(ccc2O)CC=C)O; Oc1ccc
    (CC=C)cc1c2cc(CC=C)ccc2O; Oc2ccc(cc2c1c(
    O)ccc(c1)C/C=C)C/C=C    		 5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol;
    magnolol
    28686
    MLP
    DB03053    		 4 C3 H7 N O3 P InChI=1S/C3H8NO3P/c4-3(1-
    2-3)8(5,6)7/h1-2,4H2,(H2,
    5,6,7)/p-1;
    WKCJTSHOKDLADL-UHFFFAOYSA-M    		 C1CC1(N)P(=O)(O)[O-]; NC1(CC1)[P](O)([O-
    ])=O; C1CC1(N)[P@](=O)(O)[O-]; [O-]P(=O)
    (O)C1(N)CC1    		 1-AMINOCYCLOPROPYLPHOSPHONATE
    28687
    MLQ
    CHEMBL4445084    		 2 C21 H22 Cl2 N2 O4 S3 InChI=1S/C21H22Cl2N2O4S3/
    c1-2-3-4-5-6-17(20(26)27)
    30-21-24-16-9-8-14(12-18(
    16)31-21)25-32(28,29)19-1
    0-7-13(22)11-15(19)23/h7-
    12,17,25H,2-6H2,1H3,(H,26
    ,27)/t17-/m1/s1;
    GTNKAJJMCCFDIU-QGZVFWFLSA-N    		 CCCCCC[C@@H](Sc1sc2cc(N[S](=O)(=O)c3ccc(
    Cl)cc3Cl)ccc2n1)C(O)=O; CCCCCC[CH](Sc1sc
    2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(
    O)=O; CCCCCCC(C(=O)O)Sc1nc2ccc(cc2s1)NS(
    =O)(=O)c3ccc(cc3Cl)Cl; CCCCCC[C@H](C(=O)
    O)Sc1nc2ccc(cc2s1)NS(=O)(=O)c3ccc(cc3Cl)
    Cl    		 (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
    28688
    MLR    		 0 C18 H32 O16 InChI=1S/C18H32O16/c19-1-
    4-7(22)8(23)12(27)17(31-4
    )34-15-6(3-21)32-18(13(28
    )10(15)25)33-14-5(2-20)30
    -16(29)11(26)9(14)24/h4-2
    9H,1-3H2/t4-,5-,6-,7-,8+,
    9-,10-,11-,12-,13-,14-,15
    -,16+,17-,18-/m1/s1;
    FYGDTMLNYKFZSV-PXXRMHSHSA-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)O)O[C@
    @H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)
    CO)O)O)O)O; O(C1C(OC(O)C(O)C1O)CO)C3OC(C
    (OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO; C(C1C(
    C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O
    )O)CO)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH
    ](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[C
    H](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1
    O; OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](
    O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H]
    (O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)
    [C@@H]1O    		 MALTOTRIOSE;
    AMYLOTRIOSE
    28689
    MLS
    CHEMBL4520147    		 1 C18 H15 F N2 O3 S InChI=1S/C18H15FN2O3S/c1-
    12-5-4-8-16(17(12)19)18(2
    2)20-21-25(23,24)15-10-9-
    13-6-2-3-7-14(13)11-15/h2
    -11,21H,1H3,(H,20,22);
    DILVLVXPRQTRMP-UHFFFAOYSA-N    		 c2(cc1ccccc1cc2)S(NNC(c3c(c(C)ccc3)F)=O)
    (=O)=O; Cc1cccc(c1F)C(=O)NNS(=O)(=O)c2cc
    c3ccccc3c2; Cc1cccc(C(=O)NN[S](=O)(=O)c2
    ccc3ccccc3c2)c1F    		 2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
    28690
    MLT
    CHEMBL225986
    DB03499
    ZINC000000895264    		 10 C4 H6 O5 InChI=1S/C4H6O5/c5-2(4(8)
    9)1-3(6)7/h2,5H,1H2,(H,6,
    7)(H,8,9)/t2-/m1/s1;
    BJEPYKJPYRNKOW-UWTATZPHSA-N    		 O[CH](CC(O)=O)C(O)=O; O[C@H](CC(O)=O)C(O
    )=O; C(C(C(=O)O)O)C(=O)O; C([C@H](C(=O)O
    )O)C(=O)O; O=C(O)C(O)CC(=O)O    		 D-MALATE;
    (2R)-2-HYDROXYBUTANEDIOIC ACID;
    2-HYDROXY-SUCCINIC ACID
    28691
    MLU
    DB04487
    ZINC000000403026    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    4-6(8-3)7(9)10/h5-6,8H,4H
    2,1-3H3,(H,9,10)/t6-/m1/s
    1;
    XJODGRWDFZVTKW-ZCFIWIBFSA-N    		 CC(C)CC(C(=O)O)NC; CN[C@H](CC(C)C)C(O)=O
    ; CN[CH](CC(C)C)C(O)=O; CC(C)C[C@H](C(=O
    )O)NC; O=C(O)C(NC)CC(C)C    		 N-methyl-D-leucine
    28692
    MLV
    CHEMBL4474291    		 1 C19 H15 F N2 O3 S InChI=1S/C19H15FN2O3S/c20
    -18-16(14-8-3-1-4-9-14)12
    -7-13-17(18)19(23)21-22-2
    6(24,25)15-10-5-2-6-11-15
    /h1-13,22H,(H,21,23);
    DUTMMJVUYVOSEW-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc(c2F)C(=O)NNS(=O)(=O)c3c
    cccc3; C(c1cccc(c1F)c2ccccc2)(NNS(=O)(c3
    ccccc3)=O)=O; Fc1c(cccc1c2ccccc2)C(=O)NN
    [S](=O)(=O)c3ccccc3    		 2-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
    28693
    MLW
    CHEMBL5186380    		 3 C13 H8 Cl N O InChI=1S/C13H8ClNO/c14-9-
    5-3-4-8-12-10(15-13(8)9)6
    -1-2-7-11(12)16/h1-7,15H;
    BBOUTVQTMMUARP-UHFFFAOYSA-N    		 c1cc2c3c([nH]c2c(c1)Cl)C=CC=CC3=O; Clc1c
    ccc2c1[nH]c3C=CC=CC(=O)c23    		 4-chloranyl-5~{H}-cyclohepta[b]indol-10-one
    28694
    MLX
    CHEMBL1502738
    ZINC000004981065    		 3 C13 H13 Cl F3 N3 O4 InChI=1S/C13H13ClF3N3O4/c
    14-8-11(21)19(7-1-6-18-12
    (22)13(15,16)17)9-2-4-10(
    5-3-9)20(23)24/h2-5H,1,6-
    8H2,(H,18,22);
    RPFLJHUKWQKWPO-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(cc1)N(CCCNC(=O)C(F)(F)
    F)C(=O)CCl; c1cc(ccc1N(CCCNC(=O)C(F)(F)F
    )C(=O)CCl)[N+](=O)[O-]; FC(F)(F)C(=O)NCC
    CN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O    		 N-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide
    28695
    MLY
    DB03362
    ZINC000002579066    		 3 C8 H18 N2 O2 InChI=1S/C8H18N2O2/c1-10(
    2)6-4-3-5-7(9)8(11)12/h7H
    ,3-6,9H2,1-2H3,(H,11,12)/
    t7-/m0/s1;
    XXEWFEBMSGLYBY-ZETCQYMHSA-N    		 CN(C)CCCC[C@@H](C(=O)O)N; CN(C)CCCCC(C(=
    O)O)N; CN(C)CCCC[CH](N)C(O)=O; CN(C)CCCC
    [C@H](N)C(O)=O; O=C(O)C(N)CCCCN(C)C    		 N-DIMETHYL-LYSINE
    28696
    MLZ
    DB01714
    ZINC000001529511    		 12 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c1-9-5
    -3-2-4-6(8)7(10)11/h6,9H,
    2-5,8H2,1H3,(H,10,11)/t6-
    /m0/s1;
    PQNASZJZHFPQLE-LURJTMIESA-N    		 CNCCCCC(C(=O)O)N; CNCCCC[C@@H](C(=O)O)N;
    CNCCCC[CH](N)C(O)=O; CNCCCC[C@H](N)C(O)
    =O; O=C(O)C(N)CCCCNC    		 N-METHYL-LYSINE
    28697
    MM0
    CHEMBL1234367
    ZINC000058660797    		 0 C28 H30 N4 InChI=1S/C28H30N4/c1-3-11
    -29-17-19-6-9-26-22(13-19
    )15-21-7-10-27-24(28(21)3
    2-26)16-23-14-20(18-30-12
    -4-2)5-8-25(23)31-27/h5-1
    0,13-16,29-30H,3-4,11-12,
    17-18H2,1-2H3;
    BAQHAHCFORIMOQ-UHFFFAOYSA-N    		 CCCNCc1ccc2c(c1)cc3ccc4c(c3n2)cc5cc(ccc5
    n4)CNCCC; n3c2c1cc5cc(ccc5nc1ccc2cc4c3cc
    c(c4)CNCCC)CNCCC; CCCNCc1ccc2nc3c(ccc4nc
    5ccc(CNCCC)cc5cc34)cc2c1    		 N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine
    28698
    MM1
    DB03189    		 2 C10 H24 Cu N4 InChI=1S/C10H24N4.Cu/c1-3
    -11-7-9-13-5-2-6-14-10-8-
    12-4-1;/h11-14H,1-10H2;;
    LXENXYBNGDTDRA-UHFFFAOYSA-N    		 [Cu]|1|2|3|N4CCCN|1CCN|2CCCN|3CC4; C1C[N
    @@H]2CC[N@@H]3[Cu]24[N@@H](C1)CC[N@@H]4C
    CC3; C1C[NH]2CC[NH]3[Cu]24[NH](C1)CC[NH]
    4CCC3    		 1,4,8,11-TETRAAZA-CYCLOTETRADECANE CU(II);
    CU-CYCLAM
    28699
    MM2    		 2 C28 H54 Cu2 N8 InChI=1S/C28H54N8.2Cu/c1-
    9-29-15-17-31-13-3-21-35(
    23-19-33-11-1)25-27-5-7-2
    8(8-6-27)26-36-22-4-14-32
    -18-16-30-10-2-12-34-20-2
    4-36;;/h5-8,29-34H,1-4,9-
    26H2;;;
    GHGCMYAFNMSZEX-UHFFFAOYSA-N    		 c1cc(ccc1C[N]23CCC[NH]4[Cu]25[NH](CCC[NH
    ]5CC3)CC4)C[N]67CCC[NH]8[Cu]69[NH](CCC[N
    H]9CC7)CC8; [Cu].[Cu].C1CNCCNCCCN(CCNC1)
    Cc2ccc(CN3CCCNCCNCCCNCC3)cc2    		 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZA-CYCLOTETRADECANE]CU(II)2;
    CU-BICYCLAM
    28700
    MM3
    CHEMBL1234370
    DB02350
    ZINC000001488165    		 2 C15 H22 N2 O5 S2 InChI=1S/C15H22N2O5S2/c1-
    15(2)13(14(18)16-19)17(9-
    4-10-23-15)24(20,21)12-7-
    5-11(22-3)6-8-12/h5-8,13,
    19H,4,9-10H2,1-3H3,(H,16,
    18)/t13-/m1/s1;
    CYYCSKFJEOSZTF-CYBMUJFWSA-N    		 COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[C@H
    ]2C(=O)NO; CC1(C(N(CCCS1)S(=O)(=O)c2ccc(
    cc2)OC)C(=O)NO)C; O=S(=O)(N1C(C(=O)NO)C(
    SCCC1)(C)C)c2ccc(OC)cc2; CC1([C@H]([N@@]
    (CCCS1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)C;
    COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[CH]
    2C(=O)NO    		 N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE
    28701
    MM4    		 0 Mo O2 InChI=1S/Mo.2O;
    QXYJCZRRLLQGCR-UHFFFAOYSA-N    		 O=[Mo]=O; [Mo](=O)=O MOLYBDENUM (IV) OXIDE
    28702
    MM5    		 2 C28 H48 N8 Ni2 InChI=1S/C28H48N8.2Ni/c1-
    9-29-15-17-31-13-3-21-35(
    23-19-33-11-1)25-27-5-7-2
    8(8-6-27)26-36-22-4-14-32
    -18-16-30-10-2-12-34-20-2
    4-36;;/h5-8H,1-4,9-26H2;;
    /q-6;2*+3;
    XVYSAVBBVPTNSF-UHFFFAOYSA-N    		 C1CN(CCN2CCCN3CCN(C1)[Ni]23)Cc4ccc(CN5CC
    CN6CCN7CCCN(CC5)[Ni]67)cc4; c1cc(ccc1C[N
    ]23CCCN4[Ni]25N(CCCN5CC3)CC4)C[N]67CCCN8
    [Ni]69N(CCCN9CC7)CC8    		 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE]NI(II);
    NICKEL(II)XYLYLBICYCLAM
    28703
    MM6    		 2 C10 H20 N4 Ni InChI=1S/C10H20N4.Ni/c1-3
    -11-7-9-13-5-2-6-14-10-8-
    12-4-1;/h1-10H2;/q-4;+4;
    XLYQNYHYULIGED-UHFFFAOYSA-N    		 C1CN2CCN3CCCN4CCN(C1)[Ni]234; C1CN2CCN3[
    Ni]24N(C1)CCN4CCC3; N12CCCN3CCN4CCCN(CC1
    )[Ni]234    		 NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE);
    NICKEL(II)(CYCLAM)
    28704
    MM7
    ZINC000098209182    		 0 C13 H19 O7 P InChI=1S/C13H19O7P/c1-8-3
    -4-9(11(5-8)18-2)12-6-10(
    14)13(20-12)7-19-21(15,16
    )17/h3-5,10,12-14H,6-7H2,
    1-2H3,(H2,15,16,17)/t10-,
    12+,13+/m0/s1;
    IYWLAEKOIQXEIN-CYZMBNFOSA-N    		 O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O; COc1
    cc(C)ccc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O
    )O2; Cc1ccc(c(c1)OC)C2CC(C(O2)COP(=O)(O)
    O)O; Cc1ccc(c(c1)OC)[C@H]2C[C@@H]([C@H](
    O2)COP(=O)(O)O)O; COc1cc(C)ccc1[C@H]2C[C
    @H](O)[C@@H](CO[P](O)(O)=O)O2    		 (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol
    28705
    MM8
    CHEMBL4553210    		 4 C24 H26 N4 O2 InChI=1S/C24H26N4O2/c1-16
    -21(17-3-6-19(7-4-17)28-1
    1-9-26-10-12-28)14-27-15-
    22(16)18-5-8-20(24(25)29)
    23(13-18)30-2/h3-8,13-15,
    26H,9-12H2,1-2H3,(H2,25,2
    9);
    GFEAXKZXFORDDU-UHFFFAOYSA-N    		 Cc1c(cncc1c2ccc(c(c2)OC)C(=O)N)c3ccc(cc3
    )N4CCNCC4; COc1cc(ccc1C(N)=O)c2cncc(c2C)
    c3ccc(cc3)N4CCNCC4    		 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide
    28706
    MM9
    ZINC000095920499    		 1 C24 H36 N6 O3 InChI=1S/C24H36N6O3/c1-29
    (2)20(31)15-27-21(17-6-4-
    3-5-7-17)24(33)30-13-12-1
    9(30)23(32)28-14-16-8-10-
    18(11-9-16)22(25)26/h8-11
    ,17,19,21,27H,3-7,12-15H2
    ,1-2H3,(H3,25,26)(H,28,32
    )/t19-,21+/m0/s1;
    UBUHFANKPRTXGI-PZJWPPBQSA-N    		 CN(C)C(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)N
    Cc3ccc(cc3)C(=N)N; [H]/N=C(/c1ccc(cc1)CN
    C(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC
    (=O)N(C)C)\N; CN(C)C(=O)CN[C@H](C1CCCCC1
    )C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N;
    O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(N
    CC(=O)N(C)C)C2CCCCC2)CC3; CN(C)C(=O)CN[C
    H](C1CCCCC1)C(=O)N2CC[CH]2C(=O)NCc3ccc(c
    c3)C(N)=N    		 (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
    28707
    MMA
    CHEMBL195368
    DB01979
    ZINC000004261920    		 215 C7 H14 O6 InChI=1S/C7H14O6/c1-12-7-
    6(11)5(10)4(9)3(2-8)13-7/
    h3-11H,2H2,1H3/t3-,4-,5+,
    6+,7+/m1/s1;
    HOVAGTYPODGVJG-VEIUFWFVSA-N    		 CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H
    ]1O; OC1C(O)C(O)C(OC1OC)CO; CO[C@@H]1[C@
    H]([C@H]([C@@H]([C@H](O1)CO)O)O)O; CO[CH
    ]1O[CH](CO)[CH](O)[CH](O)[CH]1O; COC1C(C
    (C(C(O1)CO)O)O)O    		 methyl alpha-D-mannopyranoside;
    O1-METHYL-MANNOSE;
    methyl alpha-D-mannoside;
    methyl D-mannoside;
    methyl mannoside
    28708
    MMB
    ZINC000016052251    		 2 C25 H28 N2 O5 InChI=1S/C25H28N2O5/c1-4-
    14-31-27-17(2)22(25(28)29
    )15-19-10-12-21(13-11-19)
    30-16-23-18(3)32-24(26-23
    )20-8-6-5-7-9-20/h5-13,22
    H,4,14-16H2,1-3H3,(H,28,2
    9)/b27-17+/t22-/m1/s1;
    YAWURVGPVQWWHE-UJUJBVAOSA-N    		 O=C(O)C(C(=N\OCCC)\C)Cc3ccc(OCc1nc(oc1C)
    c2ccccc2)cc3; CCCON=C(C)C(Cc1ccc(cc1)OCc
    2c(oc(n2)c3ccccc3)C)C(=O)O; CCCO/N=C(\C)
    /[C@@H](Cc1ccc(cc1)OCc2c(oc(n2)c3ccccc3)
    C)C(=O)O; CCCO/N=C(C)/[C@@H](Cc1ccc(OCc2
    nc(oc2C)c3ccccc3)cc1)C(O)=O; CCCON=C(C)[
    CH](Cc1ccc(OCc2nc(oc2C)c3ccccc3)cc1)C(O)
    =O    		 (2R,3E)-2-{4-[(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)METHOXY]BENZYL}-3-(PROPOXYIMINO)BUTANOIC ACID;
    (R,E)-2-(4-((5-METHYL-2-PHENYLOXAZOL-4-YL)METHOXY)BENZYL)-3-(PROPOXYIMINO)BUTANOIC ACID
    28709
    MMC    		 0 C H3 Hg InChI=1S/CH3.Hg/h1H3;/q;+
    1;
    DBUXSCUEGJMZAE-UHFFFAOYSA-N    		 C[Hg+]; [Hg+]C METHYL MERCURY ION
    28710
    MMD
    CHEMBL1684984
    DB13051
    ZINC000066074200    		 1 C15 H19 N7 O3 S InChI=1S/C15H19N7O3S/c1-2
    6(23,24)22-3-2-11-12(10-8
    -17-14(16)18-9-10)19-15(2
    0-13(11)22)21-4-6-25-7-5-
    21/h8-9H,2-7H2,1H3,(H2,16
    ,17,18);
    JEGHXKRHKHPBJD-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(nc3)N)N4CC
    OCC4; O=S(=O)(N3c2nc(nc(c1cnc(nc1)N)c2CC
    3)N4CCOCC4)C; C[S](=O)(=O)N1CCc2c1nc(nc2
    c3cnc(N)nc3)N4CCOCC4    		 5-(7-Methanesulfonyl-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
    28711
    MME
    CHEMBL48185    		 0 C6 H13 N O2 S InChI=1S/C6H13NO2S/c1-7-5
    (6(8)9)3-4-10-2/h5,7H,3-4
    H2,1-2H3,(H,8,9)/t5-/m0/s
    1;
    YAXAFCHJCYILRU-YFKPBYRVSA-N    		 CN[C@@H](CCSC)C(=O)O; O=C(O)C(NC)CCSC; C
    NC(CCSC)C(=O)O; CN[CH](CCSC)C(O)=O; CN[C
    @@H](CCSC)C(O)=O    		 N-METHYL METHIONINE
    28712
    MMF
    ZINC000098209183    		 2 C17 H29 N3 O14 P2 InChI=1S/C17H29N3O14P2/c1
    -7-5-20(17(25)19-15(7)24)
    11-4-9(21)10(32-11)6-30-3
    5(26,27)34-36(28,29)33-16
    -14(23)12(18-3)13(22)8(2)
    31-16/h5,8-14,16,18,21-23
    H,4,6H2,1-3H3,(H,26,27)(H
    ,28,29)(H,19,24,25)/t8-,9
    +,10-,11-,12+,13+,14-,16-
    /m1/s1;
    CDWXXXLIBVLVLM-KYQZRJCOSA-N    		 O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP
    (=O)(OC3OC(C(O)C(NC)C3O)C)O)O)C; CC1C(C(
    C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C
    =C(C(=O)NC3=O)C)O)O)NC)O; CN[CH]1[CH](O)
    [CH](C)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH
    ]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH]1
    O; C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)
    OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H]
    (O2)N3C=C(C(=O)NC3=O)C)O)O)NC)O; CN[C@H]
    1[C@@H](O)[C@@H](C)O[C@H](O[P](O)(=O)O[P
    ](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C
    )C(=O)NC3=O)[C@@H]1O    		 dTDP-3-N-methylamino-3,6-dideoxygalactose
    28713
    MMG
    CHEMBL550795
    DB08191
    ZINC000034658192    		 1 C20 H14 N2 O2 InChI=1S/C20H14N2O2/c23-2
    0(24)15-8-6-14(7-9-15)18-
    12-22-19-17(18)10-16(11-2
    1-19)13-4-2-1-3-5-13/h1-1
    2H,(H,21,22)(H,23,24);
    KSFDVNIKNYXUIP-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)c2c[nH]c3ncc(cc23)c4cccc
    c4; c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(cc
    4)C(=O)O; O=C(O)c4ccc(c2c1cc(cnc1nc2)c3c
    cccc3)cc4    		 4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
    28714
    MMH
    CHEMBL515560
    ZINC000039716395    		 1 C21 H22 N6 O3 InChI=1S/C21H22N6O3/c1-13
    -19(21(29)24-17-6-4-5-16(
    11-17)23-14(2)28)20(27-25
    -13)26-22-12-15-7-9-18(30
    -3)10-8-15/h4-12H,1-3H3,(
    H,23,28)(H,24,29)(H2,25,2
    6,27)/b22-12+;
    NIZPETVEBKMXKW-WSDLNYQXSA-N    		 Cc1c(c([nH]n1)N/N=C/c2ccc(cc2)OC)C(=O)Nc
    3cccc(c3)NC(=O)C; COc1ccc(cc1)C=NNc2[nH]
    nc(C)c2C(=O)Nc3cccc(NC(C)=O)c3; Cc1c(c([
    nH]n1)NN=Cc2ccc(cc2)OC)C(=O)Nc3cccc(c3)N
    C(=O)C; COc1ccc(cc1)/C=N/Nc2[nH]nc(C)c2C
    (=O)Nc3cccc(NC(C)=O)c3; O=C(Nc1cccc(c1)N
    C(=O)c3c(nnc3N/N=C/c2ccc(OC)cc2)C)C    		 N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide;
    (E)-N-(3-Acetamidophenyl)-5-(2-(4-methoxybenzylidene)hydrazinyl)-3-methyl-1H-pyrazole-4-carboxamide
    28715
    MMI
    CHEMBL362592
    DB02378
    ZINC000028353688    		 1 C38 H62 N6 O8 InChI=1S/C38H62N6O8/c1-23
    (2)19-28(30(45)20-26(7)34
    (47)43-32(24(3)4)36(49)40
    -22-27-15-11-10-12-16-27)
    41-35(48)29-21-31(46)39-1
    7-13-8-9-14-18-52-38(51)4
    4-33(25(5)6)37(50)42-29/h
    10-12,15-16,23-26,28-30,3
    2-33,45H,8-9,13-14,17-22H
    2,1-7H3,(H,39,46)(H,40,49
    )(H,41,48)(H,42,50)(H,43,
    47)(H,44,51)/t26-,28+,29+
    ,30+,32+,33+/m1/s1;
    QJAPFAZHNSZLJE-CWURXVSKSA-N    		 CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NCc1cc
    ccc1)O)NC(=O)C2CC(=O)NCCCCCCOC(=O)NC(C(=
    O)N2)C(C)C; CC(C)C[C@@H]([C@H](C[C@@H](C
    )C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)O)NC
    (=O)[C@@H]2CC(=O)NCCCCCCOC(=O)N[C@H](C(=
    O)N2)C(C)C; CC(C)C[C@H](NC(=O)[C@@H]1CC(
    =O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C
    @@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O
    )NCc2ccccc2; O=C(NCc1ccccc1)C(NC(=O)C(C)
    CC(O)C(NC(=O)C2NC(=O)C(NC(=O)OCCCCCCNC(=
    O)C2)C(C)C)CC(C)C)C(C)C; CC(C)C[CH](NC(=
    O)[CH]1CC(=O)NCCCCCCOC(=O)N[CH](C(C)C)C(
    =O)N1)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C(
    =O)NCc2ccccc2    		 N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-(4S,7S)-4 -ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE;
    MMI-175
    28716
    MMJ
    ZINC000004271708    		 4 C12 H14 N2 S InChI=1S/C12H14N2S/c1-9-1
    1(8-13-2)15-12(14-9)10-6-
    4-3-5-7-10/h3-7,13H,8H2,1
    -2H3;
    GFAGRBRYZWAUSV-UHFFFAOYSA-N    		 Cc1c(sc(n1)c2ccccc2)CNC; CNCc1sc(nc1C)c2
    ccccc2; n1c(c(sc1c2ccccc2)CNC)C    		 N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine
    28717
    MMK
    ZINC000263620993    		 16 C15 H22 N4 O3 InChI=1S/C15H22N4O3/c1-4-
    19(8-7-18(2)3)14(20)11-16
    -10-13-9-12(15(21)22)5-6-
    17-13/h5-9,16H,4,10-11H2,
    1-3H3,(H,21,22)/b8-7+;
    RTKGUAPXWDCFNW-BQYQJAHWSA-N    		 CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(O)=O; C
    CN(\C=C\N(C)C)C(=O)CNCc1cc(ccn1)C(O)=O;
    CCN(/C=C/N(C)C)C(=O)CNCc1cc(ccn1)C(=O)O;
    CCN(C=CN(C)C)C(=O)CNCc1cc(ccn1)C(=O)O;
    O=C(O)c1ccnc(c1)CNCC(=O)N(\C=C\N(C)C)CC    		 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid
    28718
    MML
    CHEMBL442915
    ZINC000000968246    		 6 C10 H14 InChI=1S/C10H14/c1-8(2)10
    -6-4-9(3)5-7-10/h4-8H,1-3
    H3;
    HFPZCAJZSCWRBC-UHFFFAOYSA-N    		 CC(C)c1ccc(C)cc1; c1cc(ccc1C(C)C)C; Cc1c
    cc(cc1)C(C)C    		 1-methyl-4-(1-methylethyl)benzene;
    p-cymene
    28719
    MMM
    ZINC000058651587    		 2 C12 H17 N2 O8 P InChI=1S/C12H17N2O8P/c1-7
    -10(16)9(4-14-12(2,6-15)1
    1(17)18)8(3-13-7)5-22-23(
    19,20)21/h3-4,15-16H,5-6H
    2,1-2H3,(H,17,18)(H2,19,2
    0,21)/b14-4+/t12-/m0/s1;
    ASXDVUDIJQGHKR-DRRTZOGYSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=N[C](C)(CO)C(O)
    =O)c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)
    (CO)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N
    [C@@](C)(CO)C(O)=O)c1O; O=C(O)C(/N=C/c1c
    (cnc(c1O)C)COP(=O)(O)O)(C)CO; Cc1c(c(c(c
    n1)COP(=O)(O)O)\C=N\[C@@](C)(CO)C(=O)O)O    		 (S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYMETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC ACID
    28720
    MMN
    DB02787
    ZINC000033821406    		 1 C8 H19 N O6 InChI=1S/C8H19NO6/c1-4(12
    )9-5(2-10)7(14)8(15)6(13)
    3-11/h4-15H,2-3H2,1H3/t4-
    ,5+,6+,7+,8+/m0/s1;
    OUBSZQOZVSSBQR-SLBCVNJHSA-N    		 CC(N[C@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)
    O)O; C[C@H](O)N[C@H](CO)[C@@H](O)[C@H](O
    )[C@H](O)CO; C[CH](O)N[CH](CO)[CH](O)[CH
    ](O)[CH](O)CO; CC(NC(CO)C(C(C(CO)O)O)O)O
    ; OC(C(NC(O)C)CO)C(O)C(O)CO    		 5-DEOXY-5-{[(1S)-1-HYDROXYETHYL]AMINO}-D-GLUCITOL;
    N-ACETYLMANNOSAMINITOL
    28721
    MMO
    CHEMBL332148
    ZINC000001995987    		 0 C7 H16 N4 O2 InChI=1S/C7H16N4O2/c1-10-
    5(6(12)13)3-2-4-11-7(8)9/
    h5,10H,2-4H2,1H3,(H,12,13
    )(H4,8,9,11)/t5-/m0/s1;
    NTWVQPHTOUKMDI-YFKPBYRVSA-N    		 CN[CH](CCCNC(N)=N)C(O)=O; [H]/N=C(\N)/NC
    CC[C@@H](C(=O)O)NC; O=C(O)C(NC)CCCNC(=[N
    @H])N; CNC(CCCNC(=N)N)C(=O)O; CN[C@@H](C
    CCNC(N)=N)C(O)=O    		 N~2~-methyl-L-arginine
    28722
    MMP    		 11 C35 H40 N4 O4 InChI=1S/C35H40N4O4/c1-8-
    22-18(3)28-17-33-23(9-2)2
    1(6)32(39(33)7)16-27-20(5
    )25(11-13-35(42)43)31(38-
    27)15-30-24(10-12-34(40)4
    1)19(4)26(36-30)14-29(22)
    37-28/h14-17,36H,8-13H2,1
    -7H3,(H,40,41)(H,42,43)/b
    26-14-,27-16-,28-17-,29-1
    4-,30-15-,31-15-,32-16-,3
    3-17-;
    YNWHQWMCLCANDI-YIYRCNGCSA-N    		 CCc1c(C)c2cc3n(C)c(cc4nc(cc5[nH]c(cc1n2)
    c(C)c5CCC(O)=O)c(CCC(O)=O)c4C)c(C)c3CC;
    O=C(O)CCc3c(c4cc1nc(C(=C1CC)C)cc5n(c(cc2
    nc(C(=C2C)CCC(=O)O)cc3n4)c(c5CC)C)C)C; C
    Cc1c(c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc1n2C
    )C(=C5CC)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C;
    CCc1c(c2cc3nc(\cc/4\c(c(/c(/[nH]4)c/c5n
    /c(c\c1n2C)/C(=C5CC)C)C)CCC(=O)O)C(=C3C)
    CCC(=O)O)C    		 N-METHYLMESOPORPHYRIN
    28723
    MMQ
    DB03498    		 2 C H3 O3 P S InChI=1S/CH5O3PS/c2-5(3,4
    )1-6/h6H,1H2,(H2,2,3,4)/p
    -2;
    MJZCELCYTRONIX-UHFFFAOYSA-L    		 C(P(=O)([O-])[O-])S; [O-][P]([O-])(=O)CS
    ; [O-]P([O-])(=O)CS    		 MERCAPTOMETHYL PHOSPHONATE
    28724
    MMR    		 0 C12 H21 N O8 InChI=1S/C12H21NO8/c1-5(1
    1(17)18)20-10-8(13-6(2)15
    )12(19-3)21-7(4-14)9(10)1
    6/h5,7-10,12,14,16H,4H2,1
    -3H3,(H,13,15)(H,17,18)/t
    5-,7-,8-,9-,10-,12-/m1/s1;
    UXEQYDNCHCKBIL-PKKPQKKZSA-N    		 CC(C(=O)O)OC1C(C(OC(C1O)CO)OC)NC(=O)C; C
    [C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H
    ]([C@H]1O)CO)OC)NC(=O)C; CO[CH]1O[CH](CO
    )[CH](O)[CH](O[CH](C)C(O)=O)[CH]1NC(C)=O
    ; O=C(O)C(OC1C(O)C(OC(OC)C1NC(=O)C)CO)C;
    CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H
    ](C)C(O)=O)[C@H]1NC(C)=O    		 methyl 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside;
    1-O-METHYL-N-ACETYL-MURAMIC ACID
    28725
    MMS
    CHEMBL245416
    DB01055
    ZINC000000902159    		 8 C8 H10 N2 O4 InChI=1S/C8H10N2O4/c9-5(8
    (13)14)3-10-2-1-6(11)7(12
    )4-10/h1-2,4-5,12H,3,9H2,
    (H,13,14)/t5-/m0/s1;
    WZNJWVWKTVETCG-YFKPBYRVSA-N    		 C1=CN(C=C(C1=O)O)CC(C(=O)O)N; C1=CN(C=C(
    C1=O)O)C[C@@H](C(=O)O)N; N[CH](CN1C=CC(=
    O)C(=C1)O)C(O)=O; O=C(O)C(N)CN1C=CC(=O)C
    (O)=C1; N[C@@H](CN1C=CC(=O)C(=C1)O)C(O)=
    O    		 MIMOSINE;
    3-HYDROXY-4-OXO-1(4H)-PYRIDINEALANINE
    28726
    MMT
    ZINC000058638729    		 0 C12 H19 N3 O5 InChI=1S/C12H19N3O5/c1-7-
    5-15(12(18)13-11(7)17)10-
    4-8(16)9(20-10)6-19-14(2)
    3/h5,8-10,16H,4,6H2,1-3H3
    ,(H,13,17,18)/t8-,9+,10+/
    m0/s1;
    MSMXDWDOLFNALA-IVZWLZJFSA-N    		 CN(C)OC[CH]1O[CH](C[CH]1O)N2C=C(C)C(=O)N
    C2=O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C
    @H](O2)CON(C)C)O; O=C1NC(=O)N(C=C1C)C2OC
    (C(O)C2)CON(C)C; CC1=CN(C(=O)NC1=O)C2CC(
    C(O2)CON(C)C)O; CN(C)OC[C@H]1O[C@H](C[C@
    @H]1O)N2C=C(C)C(=O)NC2=O    		 5'-O-(DIMETHYLAMINO)-THYMIDINE
    28727
    MMU
    CHEMBL1234380
    ZINC000001653257    		 2 C3 H8 N2 O InChI=1S/C3H8N2O/c1-4-3(6
    )5-2/h1-2H3,(H2,4,5,6);
    MGJKQDOBUOMPEZ-UHFFFAOYSA-N    		 O=C(NC)NC; CNC(=O)NC 1,3-dimethylurea
    28728
    MMV
    CHEMBL3040038
    ZINC000095921197    		 19 C18 H24 N4 O4 InChI=1S/C18H24N4O4/c1-2-
    13-16(17(19)22-18(20)21-1
    3)26-11-5-10-25-14-7-4-3-
    6-12(14)8-9-15(23)24/h3-4
    ,6-7H,2,5,8-11H2,1H3,(H,2
    3,24)(H4,19,20,21,22);
    VDGXZSSDCDPCRF-UHFFFAOYSA-N    		 O=C(O)CCc2ccccc2OCCCOc1c(nc(nc1CC)N)N; C
    Cc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(O)=O; CC
    c1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)O    		 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
    28729
    MMW
    CHEMBL1835063
    ZINC000072125176    		 2 C17 H19 F3 N6 O InChI=1S/C17H19F3N6O/c18-
    17(19,20)10-3-1-5-12(7-10
    )24-15-13(14(22)27)8-23-1
    6(25-15)26-6-2-4-11(21)9-
    26/h1,3,5,7-8,11H,2,4,6,9
    ,21H2,(H2,22,27)(H,23,24,
    25)/t11-/m0/s1;
    ASMLDRAEBPYENO-NSHDSACASA-N    		 c1cc(cc(c1)Nc2c(cnc(n2)N3CCC[C@@H](C3)N)
    C(=O)N)C(F)(F)F; N[CH]1CCCN(C1)c2ncc(C(N
    )=O)c(Nc3cccc(c3)C(F)(F)F)n2; c1cc(cc(c1
    )Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N)C(F)(F)F
    ; N[C@H]1CCCN(C1)c2ncc(C(N)=O)c(Nc3cccc(
    c3)C(F)(F)F)n2    		 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
    28730
    MMX    		 0 C11 H22 N3 O8 P InChI=1S/C11H22N3O8P/c1-2
    -13-7(12)3-4-14(11(13)17)
    10-9(16)8(15)6(22-10)5-21
    -23(18,19)20/h6-10,15-16H
    ,2-5,12H2,1H3,(H2,18,19,2
    0)/t6-,7+,8-,9-,10-/m1/s1;
    YFXIRUNUMADJET-JDDHQFAOSA-N    		 CCN1C(CCN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)
    O)N; CCN1[C@H](N)CCN([C@@H]2O[C@H](CO[P]
    (O)(O)=O)[C@@H](O)[C@H]2O)C1=O; O=P(O)(O
    )OCC1OC(N2CCC(N)N(CC)C2=O)C(O)C1O; CCN1[
    CH](N)CCN([CH]2O[CH](CO[P](O)(O)=O)[CH](
    O)[CH]2O)C1=O; CCN1[C@@H](CCN(C1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)
    N    		 3-ethyl-3,4,5,6-tetrahydrocytidine 5'-(dihydrogen phosphate)
    28731
    MMY
    CHEMBL1684986
    ZINC000066075363    		 1 C19 H20 N8 O InChI=1S/C19H20N8O/c20-18
    -22-10-13(11-23-18)16-15-
    3-5-27(14-2-1-4-21-12-14)
    17(15)25-19(24-16)26-6-8-
    28-9-7-26/h1-2,4,10-12H,3
    ,5-9H2,(H2,20,22,23);
    WZVLQVVHYKFKAZ-UHFFFAOYSA-N    		 c1cc(cnc1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CC
    OCC5; Nc1ncc(cn1)c2nc(nc3N(CCc23)c4cccnc
    4)N5CCOCC5; n1c4c(c(nc1N2CCOCC2)c3cnc(nc
    3)N)CCN4c5cccnc5    		 5-(2-Morpholin-4-yl-7-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-ylamine
    28732
    MMZ
    CHEMBL1515
    DB00763
    ZINC000001187543    		 6 C4 H6 N2 S InChI=1S/C4H6N2S/c1-6-3-2
    -5-4(6)7/h2-3H,1H3,(H,5,7
    );
    PMRYVIKBURPHAH-UHFFFAOYSA-N    		 CN1C=CNC1=S; S=C1N(C=CN1)C 1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE;
    METHIMAZOLE
    28733
    MN
    DB06757    		 12805 Mn InChI=1S/Mn/q+2;
    WAEMQWOKJMHJLA-UHFFFAOYSA-N    		 [Mn+2]; [Mn++] MANGANESE (II) ION
    28734
    MN0    		 4 C12 H21 N O10 InChI=1S/C12H21NO10/c1-22
    -12(11(20)21)2-5(16)8(13-
    7(18)4-15)10(23-12)9(19)6
    (17)3-14/h5-6,8-10,14-17,
    19H,2-4H2,1H3,(H,13,18)(H
    ,20,21)/t5-,6+,8+,9+,10+,
    12+/m0/s1;
    NFUCYHODBBSMAK-BLMTXZDNSA-N    		 COC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)CO)O)C(=
    O)O; CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C
    @@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O; O=
    C(O)C1(OC)OC(C(NC(=O)CO)C(O)C1)C(O)C(O)C
    O; CO[C]1(C[CH](O)[CH](NC(=O)CO)[CH](O1)
    [CH](O)[CH](O)CO)C(O)=O; CO[C@@]1(C[C@H]
    (O)[C@@H](NC(=O)CO)[C@@H](O1)[C@H](O)[C@
    H](O)CO)C(O)=O    		 methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 3,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-galacto-non-2-ulosidonic acid
    28735
    MN1
    CHEMBL279998
    ZINC000000156973    		 3 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6(9)
    5-1-3-7-4-2-5/h5,7H,1-4H2
    ,(H,8,9);
    SRJOCJYGOFTFLH-UHFFFAOYSA-N    		 O=C(O)C1CCNCC1; C1CNCCC1C(=O)O; OC(=O)C1
    CCNCC1    		 4-CARBOXYPIPERIDINE
    28736
    MN2
    DB02960    		 0 C11 H17 N2 O2 InChI=1S/C11H16N2O2/c12-7
    -9-1-3-10(4-2-9)8-13-6-5-
    11(14)15/h1-4,13H,5-8,12H
    2,(H,14,15)/p+1;
    IHQRRZIPLZXOKB-UHFFFAOYSA-O    		 c1cc(ccc1C[NH3+])CNCCC(=O)O; [NH3+]Cc1cc
    c(CNCCC(O)=O)cc1; O=C(O)CCNCc1ccc(cc1)C[
    NH3+]    		 1-CARBOXYETHYLAMINOMETHYL-4-AMINOMETHYLBENZENE
    28737
    MN3    		 123 Mn InChI=1S/Mn/q+3;
    MMIPFLVOWGHZQD-UHFFFAOYSA-N    		 [Mn+3] MANGANESE (III) ION
    28738
    MN5    		 0 H10 Mn O5 InChI=1/Mn.5H2O/h;5*1H2/q
    +2;;;;;/rH10MnO5/c2-1(3,4
    ,5)6/h2-6H2/q+2;
    YYNGOOXKIBWBIE-QLLROOGIAW    		 [OH2][Mn+2]([OH2])([OH2])([OH2])[OH2]; O
    |[Mn++](|O)(|O)(|O)|O    		 MANGANESE ION, 5 WATERS COORDINATED
    28739
    MN6    		 0 H12 Mn O6 InChI=1/Mn.6H2O/h;6*1H2/r
    H12MnO6/c2-1(3,4,5,6)7/h2
    -7H2;
    XTZPUBVKWDTXKX-WAKDRLBOAX    		 [OH2][Mn]([OH2])([OH2])([OH2])([OH2])[OH
    2]; O|[Mn](|O)(|O)(|O)(|O)|O    		 MANGANESE ION, 6 WATERS COORDINATED
    28740
    MN7
    CHEMBL1234386
    ZINC000010474887    		 0 C12 H17 N O2 InChI=1S/C12H17NO2/c1-9(2
    )7-13-8-10-3-5-11(6-4-10)
    12(14)15/h3-6,9,13H,7-8H2
    ,1-2H3,(H,14,15);
    UHUHLFVTIXJYPG-UHFFFAOYSA-N    		 CC(C)CNCc1ccc(cc1)C(=O)O; O=C(O)c1ccc(cc
    1)CNCC(C)C; CC(C)CNCc1ccc(cc1)C(O)=O    		 1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZENE
    28741
    MN8
    DB08192
    ZINC000033757789    		 0 C16 H18 N2 O2 S InChI=1S/C16H18N2O2S/c1-9
    (2)14-13(16(19)20)18-15(2
    1-14)12-7-10-5-3-4-6-11(1
    0)8-17-12/h3-6,9,12,17H,7
    -8H2,1-2H3,(H,19,20)/t12-
    /m0/s1;
    HCUGCUQZFBURHR-LBPRGKRZSA-N    		 CC(C)c1c(nc(s1)[C@@H]2Cc3ccccc3CN2)C(=O)
    O; O=C(O)c1nc(sc1C(C)C)C3NCc2ccccc2C3; C
    C(C)c1c(nc(s1)C2Cc3ccccc3CN2)C(=O)O; CC(
    C)c1sc(nc1C(O)=O)[CH]2Cc3ccccc3CN2; CC(C
    )c1sc(nc1C(O)=O)[C@@H]2Cc3ccccc3CN2    		 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE
    28742
    MN9
    DB12536
    ZINC000002020190    		 4 C8 H15 N O6 InChI=1S/C8H15NO6/c1-4(12
    )9-5(2-10)7(14)8(15)6(13)
    3-11/h2,5-8,11,13-15H,3H2
    ,1H3,(H,9,12)/t5-,6-,7-,8
    -/m1/s1;
    MBLBDJOUHNCFQT-WCTZXXKLSA-N    		 CC(=O)NC(C=O)C(C(C(CO)O)O)O; CC(=O)N[CH]
    (C=O)[CH](O)[CH](O)[CH](O)CO; O=CC(NC(=O
    )C)C(O)C(O)C(O)CO; CC(=O)N[C@H](C=O)[C@H
    ]([C@@H]([C@@H](CO)O)O)O; CC(=O)N[C@H](C
    =O)[C@@H](O)[C@H](O)[C@H](O)CO    		 2-(ACETYLAMINO)-2-DEOXY-D-MANNOSE
    28743
    MNA
    CHEMBL1213636
    ZINC000005884114    		 32 C12 H21 N O9 InChI=1S/C12H21NO9/c1-5(1
    5)13-8-6(16)3-12(21-2,11(
    19)20)22-10(8)9(18)7(17)4
    -14/h6-10,14,16-18H,3-4H2
    ,1-2H3,(H,13,15)(H,19,20)
    /t6-,7+,8+,9+,10+,12+/m0/
    s1;
    NJRVVFURCKKXOD-MIDKXNQYSA-N    		 CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH]
    (O)[CH](O)CO)C(O)=O; CC(=O)N[C@@H]1[C@H]
    (C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=
    O)O)OC)O; CO[C@@]1(C[C@H](O)[C@@H](NC(C)
    =O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O;
    O=C(O)C1(OC)OC(C(O)C(O)CO)C(NC(=O)C)C(O)
    C1; CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)
    OC)O    		 2-O-methyl-5-N-acetyl-alpha-D-neuraminic acid;
    2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURAMINIC ACID
    28744
    MNB
    DB02763
    ZINC000002046780    		 14 C7 H5 N O4 S InChI=1S/C7H5NO4S/c9-7(10
    )5-3-4(13)1-2-6(5)8(11)12
    /h1-3,13H,(H,9,10);
    GANZODCWZFAEGN-UHFFFAOYSA-N    		 O=[N+]([O-])c1c(cc(S)cc1)C(=O)O; OC(=O)c
    1cc(S)ccc1[N+]([O-])=O; c1cc(c(cc1S)C(=O
    )O)[N+](=O)[O-]    		 5-MERCAPTO-2-NITRO-BENZOIC ACID
    28745
    MNC
    DB04337    		 4 C2 H3 N InChI=1S/C2H3N/c1-3-2/h1H
    3;
    ZRKSVHFXTRFQFL-UHFFFAOYSA-N    		 isocyanide; C[N+]#[C-] METHYL ISOCYANIDE
    28746
    MND
    ZINC000001573266    		 0 C5 H10 N2 O3 InChI=1S/C5H10N2O3/c1-7-4
    (8)2-3(6)5(9)10/h3H,2,6H2
    ,1H3,(H,7,8)(H,9,10)/t3-/
    m1/s1;
    CFRMVEKWKKDNAH-GSVOUGTGSA-N    		 CNC(=O)C[C@H](C(=O)O)N; CNC(=O)CC(C(=O)O
    )N; CNC(=O)C[C@@H](N)C(O)=O; O=C(NC)CC(N
    )C(=O)O; CNC(=O)C[CH](N)C(O)=O    		 N-methyl-D-asparagine
    28747
    MNG
    CHEMBL1234391
    ZINC000004216845    		 0 C28 H31 N O10 InChI=1S/C28H31NO10/c1-27
    (36)8-10-6-11-16(21(32)15
    (10)14(9-27)37-5)22(33)17
    -13(30)7-12-24(18(17)20(1
    1)31)38-26-23(34)19(29(3)
    4)25(35)28(12,2)39-26/h6-
    7,14,19,23,25-26,30,32,34
    -36H,8-9H2,1-5H3/t14-,19+
    ,23+,25-,26-,27-,28-/m1/s
    1;
    LWYJUZBXGAFFLP-OCNCTQISSA-N    		 CO[CH]1C[C](C)(O)Cc2cc3C(=O)c4c5O[CH]6O[
    C](C)([CH](O)[CH]([CH]6O)N(C)C)c5cc(O)c4
    C(=O)c3c(O)c12; CO[C@@H]1C[C@](C)(O)Cc2c
    c3C(=O)c4c5O[C@@H]6O[C@@](C)([C@H](O)[C@
    H]([C@@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c1
    2; O=C4c3c(O)cc1c(OC2OC1(C(O)C(N(C)C)C2O
    )C)c3C(=O)c5cc6c(c(O)c45)C(OC)CC(O)(C)C6
    ; CC1(Cc2cc3c(c(c2C(C1)OC)O)C(=O)c4c(cc5
    c(c4C3=O)OC6C(C(C(C5(O6)C)O)N(C)C)O)O)O;
    C[C@]1(Cc2cc3c(c(c2[C@@H](C1)OC)O)C(=O)
    c4c(cc5c(c4C3=O)O[C@H]6[C@H]([C@@H]([C@H
    ]([C@@]5(O6)C)O)N(C)C)O)O)O    		 MENOGARIL
    28748
    MNH    		 28 C34 H32 Mn N4 O4 InChI=1S/C34H34N4O4.Mn/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h7-8,13-16H,1-2,9-
    12H2,3-6H3,(H4,35,36,37,3
    8,39,40,41,42);/q;+6/p-2/
    b25-13-,26-13-,27-14-,28-
    15-,29-14-,30-15-,31-16-,
    32-16-;;
    UIBYYPDLEONCGQ-RGGAHWMASA-L    		 Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+2]47n2c(c
    1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C
    =C)C)C(=C3C)C=C; CC1=C(CCC(O)=O)C2=CC3=[
    N@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[Mn@@
    ++]46[N@]2C1=C8)C=C)c(C)c5C=C)C(=C3CCC(O
    )=O)C; O=C(O)CCC=1c4[n+]3C(C=1C)=Cc8c(c(
    c7cc2C(=C(C6=[n+]2[Mn+2]3(n5c(c4)C(=C(C5
    =C6)C)CCC(=O)O)n78)C)/C=C)C)/C=C; CC1=C(
    CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(
    C)C8=[N+]7[Mn++]46[N]2C1=C8)C=C)c(C)c5C=
    C)C(=C3CCC(O)=O)C; Cc1c2cc3[n+]4c(cc5c(c
    (c6n5[Mn+2]47n2c(c1CCC(=O)O)cc8[n+]7c(c6
    )C(=C8CCC(=O)O)C)C=C)C)C(=C3C)C=C    		 MANGANESE PROTOPORPHYRIN IX
    28749
    MNI
    ZINC000016052336    		 2 C15 H23 N3 O4 InChI=1S/C15H23N3O4/c1-18
    (2)10-5-3-9(4-6-10)15(22)
    16-7-11-13(20)14(21)12(8-
    19)17-11/h3-6,11-14,17,19
    -21H,7-8H2,1-2H3,(H,16,22
    )/t11-,12-,13-,14-/m1/s1;
    OULLPOCYJLHTGG-AAVRWANBSA-N    		 O=C(c1ccc(N(C)C)cc1)NCC2NC(CO)C(O)C2O; C
    N(C)c1ccc(cc1)C(=O)NC[C@@H]2[C@H]([C@@H]
    ([C@H](N2)CO)O)O; CN(C)c1ccc(cc1)C(=O)NC
    [CH]2N[CH](CO)[CH](O)[CH]2O; CN(C)c1ccc(
    cc1)C(=O)NC[C@H]2N[C@H](CO)[C@@H](O)[C@@
    H]2O; CN(C)c1ccc(cc1)C(=O)NCC2C(C(C(N2)C
    O)O)O    		 N-{[(2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PYRROLIDIN-2-YL]METHYL}-4-(DIMETHYLAMINO)BENZAMIDE;
    1-(4-DIMETHYLAMINO)BENZOYLAMINO-1,2,5-TRIDEOXY-2,5-IMINO-D-MANNITOL
    28750
    MNJ
    CHEMBL4460509    		 1 C19 H15 F N2 O3 S InChI=1S/C19H15FN2O3S/c20
    -18-12-11-15(14-7-3-1-4-8
    -14)13-17(18)19(23)21-22-
    26(24,25)16-9-5-2-6-10-16
    /h1-13,22H,(H,21,23);
    MRSZFKKARPPDOC-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(c(c2)C(=O)NNS(=O)(=O)c3c
    cccc3)F; c1c(cccc1)c2ccc(F)c(c2)C(NNS(=O
    )(c3ccccc3)=O)=O; Fc1ccc(cc1C(=O)NN[S](=
    O)(=O)c2ccccc2)c3ccccc3    		 4-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
    28751
    MNK
    CHEMBL1802031
    ZINC000014586295    		 1 C15 H18 O3 InChI=1S/C15H18O3/c1-8(2)
    10-4-5-11-12(7-10)9(3)6-1
    3(16)15(18)14(11)17/h6,10
    H,1,4-5,7H2,2-3H3,(H2,16,
    17,18)/t10-/m0/s1;
    XZCVMNQLRNHDOD-JTQLQIEISA-N    		 CC(=C)[C@H]1CCC2=C(O)C(=O)C(=CC(=C2C1)C)
    O; CC1=C2CC(CCC2=C(C(=O)C(=C1)O)O)C(=C)C
    ; O=C1C(O)=CC(=C2C(=C1O)CCC(C(=C)\C)C2)C
    ; CC1=C2C[C@H](CCC2=C(C(=O)C(=C1)O)O)C(=
    C)C; CC(=C)[CH]1CCC2=C(O)C(=O)C(=CC(=C2C
    1)C)O    		 (2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one
    28752
    MNL
    ZINC000033757791    		 0 C8 H17 N O2 InChI=1S/C8H17NO2/c1-4-6(
    2)5-7(9-3)8(10)11/h6-7,9H
    ,4-5H2,1-3H3,(H,10,11)/t6
    -,7+/m1/s1;
    HXZZBGVEKXBEDD-RQJHMYQMSA-N    		 CC[CH](C)C[CH](NC)C(O)=O; CC[C@@H](C)C[C
    @@H](C(=O)O)NC; O=C(O)C(NC)CC(CC)C; CCC(
    C)CC(C(=O)O)NC; CC[C@@H](C)C[C@H](NC)C(O
    )=O    		 4,N-DIMETHYLNORLEUCINE
    28753
    MNM    		 11 C6 H13 N O4 InChI=1S/C6H13NO4/c8-2-3-
    1-7-6(11)5(10)4(3)9/h3-11
    H,1-2H2/t3-,4-,5+,6+/m1/s
    1;
    BHOYFRIRWXBNHP-ZXXMMSQZSA-N    		 C1C(C(C(C(N1)O)O)O)CO; OC[CH]1CN[CH](O)[
    CH](O)[CH]1O; OC[C@H]1CN[C@@H](O)[C@@H](
    O)[C@@H]1O; C1[C@@H]([C@H]([C@@H]([C@@H]
    (N1)O)O)O)CO; OC1C(CNC(O)C1O)CO    		 (2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-HYDROXYMETHYL-PIPERIDINE
    28754
    MNN
    DB04737
    ZINC000008100869    		 4 C8 H7 N O InChI=1S/C8H7NO/c9-6-8(10
    )7-4-2-1-3-5-7/h1-5,8,10H
    /t8-/m1/s1;
    NNICRUQPODTGRU-MRVPVSSYSA-N    		 O[C@H](C#N)c1ccccc1; c1ccc(cc1)[C@@H](C#
    N)O; O[CH](C#N)c1ccccc1; c1ccc(cc1)C(C#N
    )O; N#CC(O)c1ccccc1    		 (S)-MANDELIC ACID NITRILE;
    (S)-HYDROXY(PHENYL)ACETONITRILE
    28755
    MNO
    ZINC000003870388    		 2 C26 H32 N4 O7 S InChI=1S/C26H32N4O7S/c1-1
    6(2)23(28-24(33)19-11-10-
    17-7-4-5-8-18(17)13-19)26
    (35)30-12-6-9-21(30)25(34
    )27-20(15-31)14-22(32)29-
    38(3,36)37/h4-5,7-8,10-11
    ,13,15-16,20-21,23H,6,9,1
    2,14H2,1-3H3,(H,27,34)(H,
    28,33)(H,29,32)/t20-,21-,
    23-/m0/s1;
    IGFYXXJBAZZOHF-FUDKSRODSA-N    		 CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]
    (CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc
    3c2; O=C(NC(C=O)CC(=O)NS(=O)(=O)C)C3N(C(
    =O)C(NC(=O)c2cc1ccccc1cc2)C(C)C)CCC3; CC
    (C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC
    [C@H]3C(=O)N[C@@H](CC(=O)N[S](C)(=O)=O)C
    =O; CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)NS(
    =O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2; CC(C)
    [CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[CH]
    3C(=O)N[CH](CC(=O)N[S](C)(=O)=O)C=O    		 (3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL}AMINO)-4-OXOBUTANAMIDE
    28756
    MNP
    CHEMBL139020
    DB08193
    ZINC000000156946    		 9 C8 H7 N O4 InChI=1S/C8H7NO4/c10-8(11
    )5-6-2-1-3-7(4-6)9(12)13/
    h1-4H,5H2,(H,10,11);
    WUKHOVCMWXMOOA-UHFFFAOYSA-N    		 O=C(O)Cc1cccc(c1)[N+]([O-])=O; c1cc(cc(c
    1)[N+](=O)[O-])CC(=O)O; OC(=O)Cc1cccc(c1
    )[N+]([O-])=O    		 2-(3-NITROPHENYL)ACETIC ACID
    28757
    MNQ    		 1 C8 H11 Be F3 N2 O9 P2 InChI=1S/C8H12N2O9P2.Be.3
    FH/c11-10(12)8-3-1-2-7(6-
    8)9-4-5-18-21(16,17)19-20
    (13,14)15;;;;/h1-3,6,9H,4
    -5H2,(H,16,17)(H2,13,14,1
    5);;3*1H/q;+3;;;/p-4;
    GWWRJMNHAMNOKB-UHFFFAOYSA-J    		 [Be-](O[P@@](=O)(O)O[P@](=O)(O)OCCNc1ccc
    c(c1)[N+](=O)[O-])(F)(F)F; O[P](=O)(OCCN
    c1cccc(c1)[N+]([O-])=O)O[P](O)(=O)O[Be-]
    (F)(F)F; [Be-](OP(=O)(O)OP(=O)(O)OCCNc1c
    ccc(c1)[N+](=O)[O-])(F)(F)F; O[P@](=O)(O
    CCNc1cccc(c1)[N+]([O-])=O)O[P@@](O)(=O)O
    [Be-](F)(F)F    		 M-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE
    28758
    MNR    		 24 C34 H32 Mn N4 O4 InChI=1S/C34H34N4O4.Mn/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h7-8,13-16H,1-2,9-
    12H2,3-6H3,(H4,35,36,37,3
    8,39,40,41,42);/q;+7/p-2/
    b25-13-,26-13-,27-14-,28-
    15-,29-14-,30-15-,31-16-,
    32-16-;;
    UAPHVASSHGRKEN-RGGAHWMASA-L    		 CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C
    7C(=C(C=C)C8=[N+]7[Mn+3]46[N]2C1=C8)C)c(
    C=C)c5C)C(=C3CCC(O)=O)C; Cc1c2cc3[n+]4c(
    cc5c(c(c6n5[Mn@+3]47n2c(c1CCC(=O)O)cc8[n
    +]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
    ; Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+3]47n2c(
    c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)
    C)C=C)C(=C3C=C)C; CC1=C(CCC(O)=O)C2=CC3=
    [N@@+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N@@+]7
    [Mn+3]46[N@@]2C1=C8)C)c(C=C)c5C)C(=C3CCC
    (O)=O)C; O=C(O)CCC5=C(c4cc3C(/C=C)=C(C2=
    Cc8c(c(c7cc1C(=C(C6=[n+]1[Mn+3]([n+]23)(
    n4C5=C6)n78)CCC(=O)O)C)C)/C=C)C)C    		 PROTOPORPHYRIN IX CONTAINING MN
    28759
    MNS
    CHEMBL119489
    DB02866
    ZINC000000056543    		 1 C12 H14 N2 O2 S InChI=1S/C12H14N2O2S/c1-1
    4(2)11-7-3-6-10-9(11)5-4-
    8-12(10)17(13,15)16/h3-8H
    ,1-2H3,(H2,13,15,16);
    TYNBFJJKZPTRKS-UHFFFAOYSA-N    		 CN(C)c1cccc2c1cccc2S(=O)(=O)N; CN(C)c1cc
    cc2c1cccc2[S](N)(=O)=O; O=S(=O)(c1cccc2c
    1cccc2N(C)C)N    		 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE;
    DANSYLAMIDE
    28760
    MNT
    DB03126
    ZINC000014880629    		 4 C18 H22 N6 O10 P2 InChI=1S/C18H22N6O10P2/c1
    -20-11-5-3-2-4-10(11)18(2
    5)33-12-6-14(24-9-23-15-1
    6(19)21-8-22-17(15)24)32-
    13(12)7-31-36(29,30)34-35
    (26,27)28/h2-5,8-9,12-14,
    20H,6-7H2,1H3,(H,29,30)(H
    2,19,21,22)(H2,26,27,28)/
    t12-,13+,14+/m0/s1;
    QPKUEBLEGWBRHC-BFHYXJOUSA-N    		 CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO
    [P@@](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc3
    4; CNc1ccccc1C(=O)OC2CC(OC2COP(=O)(O)OP(
    =O)(O)O)n3cnc4c3ncnc4N; CNc1ccccc1C(=O)O
    [CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=
    O)n3cnc4c(N)ncnc34; O=P(O)(O)OP(=O)(O)OC
    C4OC(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3N
    C; CNc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]
    2CO[P@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N    		 2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE;
    MANT-ADP
    28761
    MNU
    ZINC000058638730    		 0 C11 H18 N3 O9 P InChI=1S/C11H18N3O9P/c1-1
    2-2-5-3-14(11(18)13-9(5)1
    7)10-8(16)7(15)6(23-10)4-
    22-24(19,20)21/h3,6-8,10,
    12,15-16H,2,4H2,1H3,(H,13
    ,17,18)(H2,19,20,21)/t6-,
    7-,8-,10-/m1/s1;
    NLAYVTPUNIVXFK-FDDDBJFASA-N    		 CNCC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O
    )O)O)O; CNCC1=CN([C@@H]2O[C@H](CO[P](O)(
    O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O; O=C1NC
    (=O)N(C=C1CNC)C2OC(C(O)C2O)COP(=O)(O)O;
    CNCC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)COP(=O)(O)O)O)O; CNCC1=CN([CH]2
    O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N
    C1=O    		 (2R,4S)-1-[(4R)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]-5-[(METHYLAMINO)METHYL]-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DIOL-5'-MON OPHOSPHATE;
    C5-(METHYLAMINO)METHYL-URIDINE-5'-MONOPHOSPHATE
    28762
    MNV    		 0 C6 H14 N2 O InChI=1S/C6H14N2O/c1-4(2)
    5(8-3)6(7)9/h4-5,8H,1-3H3
    ,(H2,7,9)/t5-/m0/s1;
    DACXAEBOHWZDAM-YFKPBYRVSA-N    		 CC(C)[C@@H](C(=O)N)NC; CN[C@@H](C(C)C)C(
    N)=O; CC(C)C(C(=O)N)NC; CN[CH](C(C)C)C(N
    )=O; O=C(N)C(NC)C(C)C    		 N-METHYL-C-AMINO VALINE
    28763
    MNW    		 1 C6 H9 O7 V InChI=1S/C6H6O3.4H2O.V/c1
    -4-6(8)5(7)2-3-9-4;;;;;/h
    2-3H,1H3,(H-,7,8);4*1H2;/
    q;;;;;+6/p-5;
    YLEPPWNUQSQYPV-UHFFFAOYSA-I    		 Cc1[o+]ccc2O[V](O)(O)(O)(O)Oc12; Cc1c2c(
    cc[o+]1)O[V](O2)(O)(O)(O)O    		 8,8,8,8-tetrakis($l^{1}-oxidanyl)-2-methyl-3,7,9-trioxa-8$l^{6}-vanadabicyclo[4.3.0]nona-1,5-diene
    28764
    MNX
    CHEMBL270512
    DB02170
    ZINC000012501685    		 1 C13 H7 N O6 InChI=1S/C13H7NO6/c15-7-2
    -1-3-9-10(7)12(17)11-8(16
    )5-4-6(14(18)19)13(11)20-
    9/h1-5,15-16H;
    ZOHCDJRFYXKEQW-UHFFFAOYSA-N    		 Oc1cccc2Oc3c(c(O)ccc3[N+]([O-])=O)C(=O)c
    12; c1cc(c2c(c1)Oc3c(ccc(c3C2=O)O)[N+](=
    O)[O-])O; [O-][N+](=O)c2ccc(O)c1C(=O)c3c
    (O)cccc3Oc12    		 1,8-DI-HYDROXY-4-NITRO-XANTHEN-9-ONE
    28765
    MNY
    CHEMBL572879
    DB03924
    ZINC000004734942    		 1 C14 H10 N2 O4 InChI=1S/C14H10N2O4/c15-5
    -1-2-6(16)10-9(5)13(19)11
    -7(17)3-4-8(18)12(11)14(1
    0)20/h1-4,17-18H,15-16H2;
    QVEMRPAUHFWHRV-UHFFFAOYSA-N    		 c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)N;
    Nc1ccc(N)c2C(=O)c3c(O)ccc(O)c3C(=O)c12;
    O=C2c1c(c(N)ccc1N)C(=O)c3c2c(O)ccc3O    		 5,8-DI-AMINO-1,4-DIHYDROXY-ANTHRAQUINONE
    28766
    MNZ
    CHEMBL4597597
    ZINC000035458855    		 1 C20 H28 O4 InChI=1S/C20H28O4/c1-13-1
    1-17(21)20(3)15(18(22)23)
    5-4-6-16(20)19(13,2)9-7-1
    4-8-10-24-12-14/h5,8,10,1
    2-13,16-17,21H,4,6-7,9,11
    H2,1-3H3,(H,22,23)/t13-,1
    6-,17+,19+,20+/m1/s1;
    XWKYXEIGWQYOCY-KWLVRGKZSA-N    		 C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C
    Cc3ccoc3)CCC=C2C(=O)O)C)O; C[C@@H]1C[C@H
    ](O)[C@]2(C)[C@H](CCC=C2C(O)=O)[C@@]1(C)
    CCc3cocc3; CC1CC(C2(C(C1(C)CCc3ccoc3)CCC
    =C2C(=O)O)C)O; C[CH]1C[CH](O)[C]2(C)[CH]
    (CCC=C2C(O)=O)[C]1(C)CCc3cocc3    		 (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid
    28767
    MO
    DB11137    		 37 Mo InChI=1S/Mo;
    ZOKXTWBITQBERF-UHFFFAOYSA-N    		 [Mo] MOLYBDENUM ATOM
    28768
    MO0
    ZINC000005112885    		 2 C11 H22 N2 O8 InChI=1S/C11H22N2O8/c12-8
    (17)2-1-5(11(20)21)13-3-6
    (15)9(18)10(19)7(16)4-14/
    h5-7,9-10,13-16,18-19H,1-
    4H2,(H2,12,17)(H,20,21)/t
    5-,6+,7+,9+,10+/m0/s1;
    VPRLICVDSGMIKO-SZWOQXJISA-N    		 NC(=O)CC[CH](NC[CH](O)[CH](O)[CH](O)[CH]
    (O)CO)C(O)=O; C(CC(=O)N)[C@@H](C(=O)O)NC
    [C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O; C(
    CC(=O)N)C(C(=O)O)NCC(C(C(C(CO)O)O)O)O; N
    C(=O)CC[C@H](NC[C@@H](O)[C@@H](O)[C@H](O
    )[C@H](O)CO)C(O)=O    		 mannopine
    28769
    MO1    		 0 H2 Mg O InChI=1/Mg.H2O/h;1H2/q+2;
    /rH2MgO/c1-2/h2H2/q+2;
    SIERWFVYDSKSDJ-ISKPZROQAY    		 O|[Mg++]; [OH2][Mg+2] MAGNESIUM ION, 1 WATER COORDINATED
    28770
    MO2    		 0 H4 Mg O2 InChI=1/Mg.2H2O/h;2*1H2/q
    +2;;/rH4MgO2/c2-1-3/h2-3H
    2/q+2;
    VTHJTEIRLNZDEV-MJBCJLLMAL    		 [OH2][Mg+2][OH2]; O|[Mg++]|O MAGNESIUM ION, 2 WATERS COORDINATED
    28771
    MO3    		 0 H6 Mg O3 InChI=1/Mg.3H2O/h;3*1H2/q
    +2;;;/rH6MgO3/c2-1(3)4/h2
    -4H2/q+2;
    GPRDLRZMTVQCHM-GSHNQLDYAI    		 O|[Mg++](|O)|O; [OH2][Mg+2]([OH2])[OH2] MAGNESIUM ION, 3 WATERS COORDINATED
    28772
    MO4    		 0 H8 Mg O4 InChI=1/Mg.4H2O/h;4*1H2/q
    +2;;;;/rH8MgO4/c2-1(3,4)5
    /h2-5H2/q+2;
    DTGRQRFFKHYRJG-ABSRTBHRAE    		 [OH2][Mg+2]([OH2])([OH2])[OH2]; O|[Mg++]
    (|O)(|O)|O    		 MAGNESIUM ION, 4 WATERS COORDINATED
    28773
    MO5    		 0 H10 Mg O5 InChI=1/Mg.5H2O/h;5*1H2/q
    +2;;;;;/rH10MgO5/c2-1(3,4
    ,5)6/h2-6H2/q+2;
    FZRPZGDNAFYLNK-ZLIBMADNAK    		 [OH2][Mg+2]([OH2])([OH2])([OH2])[OH2]; O
    |[Mg++](|O)(|O)(|O)|O    		 MAGNESIUM ION, 5 WATERS COORDINATED
    28774
    MO6    		 0 H12 Mg O6 InChI=1/Mg.6H2O/h;6*1H2/q
    +2;;;;;;/rH12MgO6/c2-1(3,
    4,5,6)7/h2-7H2/q+2;
    ONBQDOOAOSDMFK-UBHZMANBAT    		 O|[Mg++](|O)(|O)(|O)(|O)|O; [OH2][Mg+2](
    [OH2])([OH2])([OH2])([OH2])[OH2]    		 MAGNESIUM ION, 6 WATERS COORDINATED
    28775
    MO7    		 18 Mo7 O24 InChI=1S/7Mo.24O/q;;;;;;;
    ;;;;;;;;;;;;;;;;;;6*-1;
    CFQDGBTUZUJXQE-UHFFFAOYSA-N    		 [O-][Mo]123(=O)O[Mo]45(=O)(O16[Mo]7(=O)(
    O2)(O[Mo]89(=O)(O7[Mo]612(O3)O4[Mo]3(=O)
    (O18[Mo](=O)(O3)(O9)(O2)[O-])(O5)[O-])[O
    -])[O-])[O-]; [O-][Mo]123(=O)|O4[Mo]|567
    8O[Mo]9([O-])(=O)(O1)O[Mo]%10([O-])(=O)(
    O|5[Mo]%11([O-])(=O)(O[Mo]%12([O-])(=O)(
    O6)O[Mo]4([O-])(=O)(O2)[O]7%11%12)O%10)[
    O]389    		 bis(mu4-oxo)-bis(mu3-oxo)-octakis(mu2-oxo)-dodecaoxo-heptamolybdenum (VI);
    HEPTAMOLYBDATE [Mo(VI)7O24]6-
    28776
    MO8
    DB08194
    ZINC000000077255    		 1 C8 H11 N3 S InChI=1S/C8H11N3S/c1-5-6-
    4-12-3-2-7(6)11-8(9)10-5/
    h2-4H2,1H3,(H2,9,10,11);
    ONZWAEXRMZGFAN-UHFFFAOYSA-N    		 Cc1nc(N)nc2CCSCc12; Cc1c2c(nc(n1)N)CCSC2
    ; n1c(c2c(nc1N)CCSC2)C    		 4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
    28777
    MO9
    DB08195
    ZINC000024804779    		 2 C18 H21 F2 N3 O7 S InChI=1S/C18H21F2N3O7S/c1
    9-17(20)29-14-4-2-1-3-13(
    14)11-31(26,27)12-15(16(2
    4)22-6-5-21)30-18(25)23-7
    -9-28-10-8-23/h1-4,15,17H
    ,6-12H2,(H,22,24)/t15-/m0
    /s1;
    YKWHKILAGONYKL-HNNXBMFYSA-N    		 c1ccc(c(c1)CS(=O)(=O)C[C@@H](C(=O)NCC#N)
    OC(=O)N2CCOCC2)OC(F)F; FC(F)Oc1ccccc1C[S
    ](=O)(=O)C[C@H](OC(=O)N2CCOCC2)C(=O)NCC#
    N; O=C(OC(C(=O)NCC#N)CS(=O)(=O)Cc1ccccc1
    OC(F)F)N2CCOCC2; c1ccc(c(c1)CS(=O)(=O)CC
    (C(=O)NCC#N)OC(=O)N2CCOCC2)OC(F)F; FC(F)
    Oc1ccccc1C[S](=O)(=O)C[CH](OC(=O)N2CCOCC
    2)C(=O)NCC#N    		 (1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE
    28778
    MOA
    CHEMBL866
    DB01024
    ZINC000000001758    		 16 C17 H20 O6 InChI=1S/C17H20O6/c1-9(5-
    7-13(18)19)4-6-11-15(20)1
    4-12(8-23-17(14)21)10(2)1
    6(11)22-3/h4,20H,5-8H2,1-
    3H3,(H,18,19)/b9-4+;
    HPNSFSBZBAHARI-RUDMXATFSA-N    		 COc1c(C)c2COC(=O)c2c(O)c1C\C=C(C)\CCC(O)
    =O; Cc1c2c(c(c(c1OC)CC=C(C)CCC(=O)O)O)C(
    =O)OC2; Cc1c2c(c(c(c1OC)C\C=C(/C)\CCC(=O
    )O)O)C(=O)OC2; COc1c(C)c2COC(=O)c2c(O)c1
    CC=C(C)CCC(O)=O; O=C1OCc2c1c(O)c(c(OC)c2
    C)C\C=C(/C)CCC(=O)O    		 MYCOPHENOLIC ACID;
    6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-OXOISOBENZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID
    28779
    MOB
    DB08196
    ZINC000038311600    		 2 C15 H14 N2 O5 InChI=1S/C15H14N2O5/c1-21
    -12-7-9(8-13(22-2)14(12)1
    8)16-17-11-6-4-3-5-10(11)
    15(19)20/h3-8,18H,1-2H3,(
    H,19,20)/b17-16+;
    OUUSCQGLQHBVJX-WUKNDPDISA-N    		 O=C(O)c2ccccc2/N=N/c1cc(OC)c(O)c(OC)c1;
    COc1cc(cc(c1O)OC)N=Nc2ccccc2C(=O)O; COc1
    cc(cc(OC)c1O)N=Nc2ccccc2C(O)=O    		 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
    28780
    MOC    		 0 C14 H16 N4 O4 InChI=1S/C14H16N4O4/c1-5-
    10(16)13(20)9-7(4-22-14(1
    7)21)8-2-6(15)3-18(8)11(9
    )12(5)19/h6H,2-4,15-16H2,
    1H3,(H2,17,21)/t6-/m1/s1;
    SMCLMIIQNWUTHU-ZCFIWIBFSA-N    		 CC1=C(C(=O)c2c(c3n(c2C1=O)CC(C3)N)COC(=O
    )N)N; CC1=C(N)C(=O)c2c(COC(N)=O)c3C[C@@H
    ](N)Cn3c2C1=O; O=C1c2c(C(=O)C(N)=C1C)c(c
    3n2CC(N)C3)COC(=O)N; CC1=C(C(=O)c2c(c3n(
    c2C1=O)C[C@@H](C3)N)COC(=O)N)N; CC1=C(N)
    C(=O)c2c(COC(N)=O)c3C[CH](N)Cn3c2C1=O    		 CARBAMIC ACID 2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER
    28781
    MOD    		 1 C15 H27 N6 O7 P S InChI=1S/C15H27N6O7PS/c1-
    30-3-2-8(16)4-26-29(24,25
    )27-5-9-11(22)12(23)15(28
    -9)21-7-20-10-13(17)18-6-
    19-14(10)21/h6-9,11-12,14
    -15,22-23H,2-5,16-17H2,1H
    3,(H,18,19)(H,24,25)/t8-,
    9+,11+,12+,14?,15+/m0/s1;
    GJUQRKWTINGHCW-LLTXIYJVSA-N    		 CSCC[C@@H](CO[P@](=O)(O)OC[C@@H]1[C@H]([
    C@H]([C@@H](O1)N2C=NC3=C(NC=NC32)N)O)O)N
    ; CSCCC(COP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C
    (NC=NC32)N)O)O)N; CSCC[CH](N)CO[P](O)(=O
    )OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)
    NC=N[CH]23; O=P(O)(OCC(N)CCSC)OCC3OC(N2C
    =NC1=C(N)NC=NC12)C(O)C3O; CSCC[C@H](N)CO
    [P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O)N2C=NC3=C(N)NC=N[C@@H]23    		 L-METHIONYL ADENYLATE
    28782
    MOE    		 3 C3 H7 O2 InChI=1S/C3H7O2/c1-5-3-2-
    4/h2-3H2,1H3/q-1;
    ASQUQUOEFDHYGP-UHFFFAOYSA-N    		 [O-]CCOC; COCC[O-] METHOXY-ETHOXYL
    28783
    MOF
    CHEMBL1161
    DB14512
    ZINC000003938677    		 5 C27 H30 Cl2 O6 InChI=1S/C27H30Cl2O6/c1-1
    5-11-19-18-7-6-16-12-17(3
    0)8-9-24(16,2)26(18,29)21
    (31)13-25(19,3)27(15,22(3
    2)14-28)35-23(33)20-5-4-1
    0-34-20/h4-5,8-10,12,15,1
    8-19,21,31H,6-7,11,13-14H
    2,1-3H3/t15-,18+,19+,21+,
    24+,25+,26+,27+/m1/s1;
    WOFMFGQZHJDGCX-ZULDAHANSA-N    		 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@
    ]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC
    (=O)c5ccco5)C)O)Cl)C; C[CH]1C[CH]2[CH]3C
    CC4=CC(=O)C=C[C]4(C)[C]3(Cl)[CH](O)C[C]2
    (C)[C]1(OC(=O)c5occc5)C(=O)CCl; ClCC(=O)
    C5(OC(=O)c1occc1)C4(C)CC(O)C3(Cl)C2(C=CC
    (=O)C=C2CCC3C4CC5C)C; C[C@@H]1C[C@H]2[C@
    @H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@
    H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)
    CCl; CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C
    1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C    		 MOMETASONE FUROATE
    28784
    MOG
    CHEMBL175367
    DB02993    		 1 C6 H6 N4 O2 InChI=1S/C6H6N4O2/c1-2-8-
    3-4(11)9-6(7)10-5(3)12-2/
    h1H3,(H3,7,9,10,11);
    NEKSCFHMQPOHBF-UHFFFAOYSA-N    		 Cc1oc2N=C(N)NC(=O)c2n1; Cc1nc2c(o1)N=C(N
    C2=O)N; O=C2NC(=Nc1oc(nc12)C)N    		 5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PYRIMIDIN-7-ONE;
    8-METHYL-9-OXOGUANINE
    28785
    MOH
    CHEMBL14688    		 14 C H4 O InChI=1S/CH4O/c1-2/h2H,1H
    3;
    OKKJLVBELUTLKV-UHFFFAOYSA-N    		 CO; OC METHANOL
    28786
    MOI
    CHEMBL70
    DB00295
    ZINC000003812983    		 7 C17 H19 N O3 InChI=1S/C17H19NO3/c1-18-
    7-6-17-10-3-5-13(20)16(17
    )21-15-12(19)4-2-9(14(15)
    17)8-11(10)18/h2-5,10-11,
    13,16,19-20H,6-8H2,1H3/t1
    0-,11+,13-,16-,17-/m0/s1;
    BQJCRHHNABKAKU-KBQPJGBKSA-N    		 CN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[CH]2C=C
    [CH]4O)c35; CN1CC[C@]23[C@H]4Oc5c(O)ccc(
    C[C@@H]1[C@@H]2C=C[C@@H]4O)c35; OC2C=CC5
    C4N(CCC51c3c(OC12)c(O)ccc3C4)C; CN1CCC23
    c4c5ccc(c4OC2C(C=CC3C1C5)O)O; C[N@]1CC[C
    @]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H
    ]1C5)O)O    		 (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL;
    MORPHINE;
    (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORPHINIAN-3,6-DIOL;
    MORPHIUM;
    MORPHIA;
    DOLCONTIN;
    DUROMORPH;
    MORPHINA;
    NEPENTHE
    28787
    MOJ
    CHEMBL1234416
    DB08197
    ZINC000039795246    		 1 C20 H18 F N5 O InChI=1S/C20H18FN5O/c1-11
    -19-17(25-20(22)24-11)7-1
    3(8-18(19)26-27)15-5-4-14
    (21)9-16(15)12-3-2-6-23-1
    0-12/h2-6,9-10,13,27H,7-8
    H2,1H3,(H2,22,24,25)/b26-
    18+/t13-/m0/s1;
    KYIXUSLGFINPTC-WVFAEZDRSA-N    		 Cc1c\2c(nc(n1)N)C[C@@H](C/C2=N\O)c3ccc(c
    c3c4cccnc4)F; Cc1nc(N)nc2C[CH](CC(=NO)c1
    2)c3ccc(F)cc3c4cccnc4; Cc1c2c(nc(n1)N)CC
    (CC2=NO)c3ccc(cc3c4cccnc4)F; Fc2ccc(c(c1
    cccnc1)c2)C3Cc4nc(nc(c4\C(=N\O)C3)C)N; C
    c1nc(N)nc2C[C@@H](C\C(=N/O)c12)c3ccc(F)c
    c3c4cccnc4    		 (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime
    28788
    MOK
    ZINC000000158490    		 2 C11 H9 N O3 InChI=1S/C11H9NO3/c1-7-9(
    11(13)14)10(12-15-7)8-5-3
    -2-4-6-8/h2-6H,1H3,(H,13,
    14);
    PENHKTNQUJMHIR-UHFFFAOYSA-N    		 O=C(O)c2c(onc2c1ccccc1)C; Cc1c(c(no1)c2c
    cccc2)C(=O)O; Cc1onc(c2ccccc2)c1C(O)=O    		 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid
    28789
    MOL    		 0 C15 H19 N3 O2 InChI=1/C15H19N3O2/c16-15
    (10-12-4-2-1-3-5-12)7-9-1
    7-8-6-13(11-19)18(17)14(1
    5)20/h1-5,11,13H,6-10,16H
    2/t13-,15+/m0/s1;
    JVDDTUQPPBUQDD-DZGCQCFKBL    		 N[C@]1(CCN2CC[C@@H](C=O)N2C1=O)Cc3ccccc3
    ; c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C=O)N; O=
    CC2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3; c1ccc(
    cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C=O)N
    ; N[C]1(CCN2CC[CH](C=O)N2C1=O)Cc3ccccc3    		 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
    28790
    MOM    		 19 H Mo O3 InChI=1S/Mo.H2O.2O/h;1H2;
    ;/q+1;;;/p-1;
    WEHYDZQUOLJPRX-UHFFFAOYSA-M    		 O=[Mo](=O)O; O[Mo](=O)=O HYDROXY(DIOXO)MOLYBDENUM
    28791
    MON
    CHEMBL346455
    DB04020
    ZINC000001553578    		 1 C24 H29 Cl N6 O S InChI=1S/C24H29ClN6OS/c25
    -20-7-3-18(4-8-20)2-1-17-
    33-24-29-22(27-12-11-19-5
    -9-21(32)10-6-19)28-23(30
    -24)31-15-13-26-14-16-31/
    h3-10,26,32H,1-2,11-17H2,
    (H,27,28,29,30);
    AIBKIFHSQQYXLG-UHFFFAOYSA-N    		 Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4
    CCNCC4)cc1; Clc1ccc(cc1)CCCSc2nc(nc(n2)N
    CCc3ccc(O)cc3)N4CCNCC4; c1cc(ccc1CCNc2nc
    (nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O    		 4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL
    28792
    MOO
    DB15878    		 160 Mo O4 InChI=1S/Mo.4O/q;;;2*-1;
    MEFBJEMVZONFCJ-UHFFFAOYSA-N    		 [O-][Mo](=O)(=O)[O-]; [O-][Mo]([O-])(=O)
    =O    		 MOLYBDATE ION;
    MOLYBDATE
    28793
    MOP
    ZINC000001529424    		 0 C6 H12 O InChI=1S/C6H12O/c1-6(2)4-
    3-5-7/h5-6H,3-4H2,1-2H3;
    JGEGJYXHCFUMJF-UHFFFAOYSA-N    		 CC(C)CCC=O; O=CCCC(C)C 4-METHYLPENTANAL
    28794
    MOR
    ZINC000033975129    		 0 C5 H9 N O3 InChI=1S/C5H9NO3/c7-5(8)6
    -1-3-9-4-2-6/h1-4H2,(H,7,
    8);
    STUHQDIOZQUPGP-UHFFFAOYSA-N    		 O=C(O)N1CCOCC1; C1COCCN1C(=O)O; OC(=O)N1
    CCOCC1    		 morpholine-4-carboxylic acid
    28795
    MOS
    DB03328    		 0 H Mo O2 S InChI=1S/Mo.2O.H2S/h;;;1H
    2/q+1;;;/p-1;
    BDSRWPHSAKXXRG-UHFFFAOYSA-M    		 O=[Mo](=O)S; S[Mo](=O)=O DIOXOTHIOMOLYBDENUM(VI) ION
    28796
    MOT
    CHEMBL104829
    DB02026    		 4 C20 H22 N6 O6 InChI=1S/C20H22N6O6/c1-26
    (8-11-9-32-18-15(11)16(21
    )24-20(22)25-18)12-4-2-10
    (3-5-12)17(29)23-13(19(30
    )31)6-7-14(27)28/h2-5,9,1
    3H,6-8H2,1H3,(H,23,29)(H,
    27,28)(H,30,31)(H4,21,22,
    24,25)/t13-/m0/s1;
    WXINNGCGSCFUCR-ZDUSSCGKSA-N    		 O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2c3c(nc(nc
    3oc2)N)N)CCC(=O)O; C[N@](Cc1coc2c1c(nc(n
    2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(
    =O)O; CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3)
    C(=O)N[CH](CCC(O)=O)C(O)=O; CN(Cc1coc2c1
    c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C
    (=O)O; CN(Cc1coc2nc(N)nc(N)c12)c3ccc(cc3
    )C(=O)N[C@@H](CCC(O)=O)C(O)=O    		 N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDIN-5-YL)METHYL]METHYLAMINO]-BENZOYL]-L-GLUTAMATE
    28797
    MOU
    CHEMBL1234422
    ZINC000098209184    		 2 C37 H54 O12 InChI=1S/C37H54O12/c1-20(
    2)26-15-23-16-34(18-38)25
    -14-13-21(3)24(25)17-35(2
    3,36(26,34)33(43)44)19-46
    -32-29(41)37(30(45-5)22(4
    )47-32)48-27(31(42)49-37)
    11-9-7-6-8-10-12-28(39)40
    /h15,18,20-25,27,29-30,32
    ,41H,6-14,16-17,19H2,1-5H
    3,(H,39,40)(H,43,44)/t21-
    ,22-,23+,24-,25-,27+,29-,
    30-,32-,34+,35+,36+,37-/m
    1/s1;
    UDEBDAZBOLNLCQ-FTMOPRGTSA-N    		 CO[C@@H]1[C@@H](C)O[C@@H](OC[C@@]23C[C@@
    H]4[C@H](C)CC[C@H]4[C@]5(C[C@@H]2C=C(C(C
    )C)[C@@]35C(O)=O)C=O)[C@@H](O)[C@]16O[C@
    @H](CCCCCCCC(O)=O)C(=O)O6; CC1CCC2C1CC3(
    C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5C(C6
    (C(C(O5)C)OC)OC(C(=O)O6)CCCCCCCC(=O)O)O;
    C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4
    C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C
    @H]5[C@H]([C@@]6([C@@H]([C@H](O5)C)OC)O[
    C@H](C(=O)O6)CCCCCCCC(=O)O)O; CO[CH]1[CH
    ](C)O[CH](OC[C]23C[CH]4[CH](C)CC[CH]4[C]
    5(C[CH]2C=C(C(C)C)[C]35C(O)=O)C=O)[CH](O
    )[C]16O[CH](CCCCCCCC(O)=O)C(=O)O6; O=CC4
    1CC2C=C(C(C)C)C1(C(=O)O)C2(CC3C(C)CCC34)
    COC6OC(C)C(OC)C5(OC(=O)C(O5)CCCCCCCC(=O)
    O)C6O    		 (1S,4R,5R,9S,11S)-2-({[(2S,5R,6R,7R,9S,10R)-2-(7-CARBOXYHEPTYL)-6-HYDROXY-10-METHOXY-9-METHYL-3-OXO-1,4,8-TRIOXASPIRO[4 .5]DEC-7-YL]OXY}METHYL)-9-FORMYL-13-ISOPROPYL-5-METHYLTETRACYCLO[7.4.0.02,11.04.8]TRIDEC-12-ENE-1-CARBOXYLIC ACID;
    MORINIAFUNGIN
    28798
    MOV    		 11 C30 H32 F2 N6 O3 InChI=1S/C30H32F2N6O3/c1-
    6-23(40)36-12-13-37(18(5)
    15-36)28-19-14-21(32)26(2
    4-20(31)8-7-9-22(24)39)34
    -29(19)38(30(41)35-28)27-
    17(4)10-11-33-25(27)16(2)
    3/h7-11,14,16,18,39H,6,12
    -13,15H2,1-5H3/t18-/m0/s1;
    ZIXPBHVQXGLHAG-SFHVURJKSA-N    		 CCC(=O)N1CCN(C(C1)C)C2=NC(=O)N(c3c2cc(c(
    n3)c4c(cccc4F)O)F)c5c(ccnc5C(C)C)C; CCC(
    =O)N1CCN([C@H](C1)C)C2=NC(=O)N(c3c2cc(c(
    n3)c4c(cccc4F)O)F)c5c(ccnc5C(C)C)C; CCC(
    =O)N1CCN([C@@H](C)C1)C2=NC(=O)N(c3nc(c(F
    )cc23)c4c(O)cccc4F)c5c(C)ccnc5C(C)C; CCC
    (=O)N1CCN([CH](C)C1)C2=NC(=O)N(c3nc(c(F)
    cc23)c4c(O)cccc4F)c5c(C)ccnc5C(C)C; CC1N
    (CCN(C1)C(=O)CC)C3=NC(=O)N(c2c(nccc2C)C(
    C)C)c4c3cc(F)c(n4)c5c(F)cccc5O    		 AMG 510 (bound form);
    6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-propanoylpiperazin-1-yl]-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-2(1H)-one
    28799
    MOW    		 2 H Mo O S InChI=1S/Mo.O.H2S/h;;1H2/
    q+1;;/p-1;
    LCFBNOLMHXMMKH-UHFFFAOYSA-M    		 S[Mo]=O; O=[Mo]S Oxo(sulfanyl)molybdenum(IV) ION
    28800
    MOX
    DB02588
    ZINC000015529397    		 4 C18 H18 N2 O9 InChI=1S/C18H18N2O9/c1-9-
    7-29-17(19-13(9)16(26)27)
    18(8-21,28-2)20-14(23)12(
    15(24)25)10-3-5-11(22)6-4
    -10/h3-6,8,12,17,22H,1,7H
    2,2H3,(H,20,23)(H,24,25)(
    H,26,27)/t12-,17+,18-/m0/
    s1;
    GOYCBKVVHGALFQ-RZAIGCCYSA-N    		 O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N=
    C(\C(=C)CO2)C(=O)O; CO[C@@](C=O)([C@@H]1
    N=C(C(=C)CO1)C(=O)O)NC(=O)[C@H](c2ccc(cc
    2)O)C(=O)O; CO[C@@](NC(=O)[C@@H](C(O)=O)
    c1ccc(O)cc1)(C=O)[C@H]2OCC(=C)C(=N2)C(O)
    =O; CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)
    (C=O)[CH]2OCC(=C)C(=N2)C(O)=O; COC(C=O)(
    C1N=C(C(=C)CO1)C(=O)O)NC(=O)C(c2ccc(cc2)
    O)C(=O)O    		 (2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid;
    MOXALACTAM DERIVATIVE (open form)
    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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