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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
    28201
    M7K
    CHEMBL3139027
    ZINC000098209153    		 3 C18 H18 F N3 InChI=1S/C18H18FN3/c19-16
    -3-1-2-14(10-16)12-21-9-8
    -13-4-5-15-6-7-18(20)22-1
    7(15)11-13/h1-7,10-11,21H
    ,8-9,12H2,(H2,20,22);
    GFTZBOUXJJDHLM-UHFFFAOYSA-N    		 Nc1ccc2ccc(CCNCc3cccc(F)c3)cc2n1; Fc1ccc
    c(c1)CNCCc2cc3nc(ccc3cc2)N; c1cc(cc(c1)F
    )CNCCc2ccc3ccc(nc3c2)N    		 7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine
    28202
    M7L    		 1 C11 H16 N3 O8 P InChI=1S/C11H16N3O8P/c1-6
    -10(15)8(3-14-9(5-21-12)1
    1(16)17)7(2-13-6)4-22-23(
    18,19)20/h2,15H,3-5,12H2,
    1H3,(H,16,17)(H2,18,19,20
    )/b14-9+;
    ICHYGZXBYNDCFX-NTEUORMPSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN=C(CON)C(O)=O)c
    1O; Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CON)C(
    =O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\
    CON)/C(=O)O)O    		 3-azanyloxy-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid
    28203
    M7M
    ZINC000098209154    		 1 C13 H23 N5 O11 P2 InChI=1S/C13H23N5O11P2/c1
    -16(2)13-14-10-7(11(21)15
    -13)17(3)5-18(10)12-9(20)
    8(19)6(28-12)4-27-31(25,2
    6)29-30(22,23)24/h6,8-9,1
    2,19-20H,4-5H2,1-3H3,(H,2
    5,26)(H,14,15,21)(H2,22,2
    3,24)/t6-,8-,9-,12-/m1/s1;
    DHQQIEJARUGVNZ-WOUKDFQISA-N    		 CN(C)C1=NC(=O)C2=C(N1)N(CN2C)[C@@H]3O[C@
    H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@
    H]3O; CN1CN(C2=C1C(=O)N=C(N2)N(C)C)[C@H]
    3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP
    (=O)(O)O)O)O; CN(C)C1=NC(=O)C2=C(N1)N(CN
    2C)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[
    CH](O)[CH]3O; CN1CN(C2=C1C(=O)N=C(N2)N(C
    )C)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O;
    O=P(O)(O)OP(=O)(O)OCC3OC(N1C2=C(N(C1)C)C
    (=O)N=C(N(C)C)N2)C(O)C3O    		 N,N,7-trimethylguanosine 5'-(trihydrogen diphosphate)
    28204
    M7N
    CHEMBL4524997
    ZINC000009874905    		 1 C21 H30 N6 O InChI=1S/C21H30N6O/c1-3-2
    5(4-2)17-19-8-6-18(7-9-19
    )16-24-21(28)27-14-12-26(
    13-15-27)20-22-10-5-11-23
    -20/h5-11H,3-4,12-17H2,1-
    2H3,(H,24,28);
    BZUHDDVBSAICQG-UHFFFAOYSA-N    		 CCN(CC)Cc1ccc(cc1)CNC(=O)N2CCN(CC2)c3ncc
    cn3; CCN(CC)Cc1ccc(CNC(=O)N2CCN(CC2)c3nc
    ccn3)cc1    		 ~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide
    28205
    M7O
    CHEMBL561499    		 1 C15 H14 N2 O3 InChI=1S/C15H14N2O3/c18-1
    4(19)12-8-4-5-9-13(12)17-
    15(20)16-10-11-6-2-1-3-7-
    11/h1-9H,10H2,(H,18,19)(H
    2,16,17,20);
    QCLRLHJAKXQKSY-UHFFFAOYSA-N    		 OC(=O)c1ccccc1NC(=O)NCc2ccccc2; c1ccc(cc
    1)CNC(=O)Nc2ccccc2C(=O)O    		 2-[(phenylmethyl)carbamoylamino]benzoic acid
    28206
    M7P
    DB02470
    ZINC000004097442    		 31 C7 H15 O10 P InChI=1S/C7H15O10P/c8-2(1
    -16-18(13,14)15)6-4(10)3(
    9)5(11)7(12)17-6/h2-12H,1
    H2,(H2,13,14,15)/t2-,3+,4
    +,5+,6-,7+/m1/s1;
    SDADNVAZGVDAIM-QTNLNCNHSA-N    		 O=P(O)(O)OCC(O)C1OC(O)C(O)C(O)C1O; C(C(C
    1C(C(C(C(O1)O)O)O)O)O)OP(=O)(O)O; O[C@H]
    (CO[P](O)(O)=O)[C@H]1O[C@H](O)[C@@H](O)[
    C@@H](O)[C@@H]1O; O[CH](CO[P](O)(O)=O)[C
    H]1O[CH](O)[CH](O)[CH](O)[CH]1O; C([C@H]
    ([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O
    )O)O)O)OP(=O)(O)O    		 7-O-phosphono-D-glycero-alpha-D-manno-heptopyranose;
    D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE;
    7-O-phosphono-D-glycero-alpha-D-manno-heptose;
    7-O-phosphono-D-glycero-D-manno-heptose;
    7-O-phosphono-D-glycero-manno-heptose
    28207
    M7R    		 1 C37 H43 N O4 InChI=1S/C37H43NO4/c1-2-1
    4-42-34-13-8-26(19-31(36(
    40)41)18-25-6-4-3-5-7-25)
    20-32(34)24-38-35(39)30-9
    -11-33(12-10-30)37-21-27-
    15-28(22-37)17-29(16-27)2
    3-37/h3-13,20,27-29,31H,2
    ,14-19,21-24H2,1H3,(H,38,
    39)(H,40,41)/t27-,28+,29-
    ,31-,37-/m1/s1;
    XYMQLACGAYNBRX-FJRQOFADSA-N    		 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C
    3)CC(C5)C4)CC(Cc6ccccc6)C(=O)O; CCCOc1cc
    c(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc
    (cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C
    5; CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5C
    C(C3)CC(C5)C4)C[C@@H](Cc6ccccc6)C(=O)O;
    O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=
    O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6; CCCOc1
    ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c
    3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)
    C4)C5    		 (2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid
    28208
    M7S    		 1 C37 H43 N O4 InChI=1S/C37H43NO4/c1-2-1
    4-42-34-13-8-26(19-31(36(
    40)41)18-25-6-4-3-5-7-25)
    20-32(34)24-38-35(39)30-9
    -11-33(12-10-30)37-21-27-
    15-28(22-37)17-29(16-27)2
    3-37/h3-13,20,27-29,31H,2
    ,14-19,21-24H2,1H3,(H,38,
    39)(H,40,41)/t27-,28+,29-
    ,31-,37-/m0/s1;
    XYMQLACGAYNBRX-JIKNKQOGSA-N    		 CCCOc1ccc(C[C@H](Cc2ccccc2)C(O)=O)cc1CNC
    (=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH
    ](C6)C4)C5; CCCOc1ccc(cc1CNC(=O)c2ccc(cc
    2)C34CC5CC(C3)CC(C5)C4)CC(Cc6ccccc6)C(=O
    )O; CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1
    CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2]
    [CH](C6)C4)C5; CCCOc1ccc(cc1CNC(=O)c2ccc
    (cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](Cc6cccc
    c6)C(=O)O; O=C(O)C(Cc1ccccc1)Cc2cc(c(OCC
    C)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5
    )C6    		 (2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid
    28209
    M7T
    CHEMBL4588022
    ZINC000024831519    		 1 C22 H28 N4 O2 S InChI=1S/C22H28N4O2S/c27-
    21(20-4-3-15-29-20)25-11-
    13-26(14-12-25)22(28)23-1
    6-18-5-7-19(8-6-18)17-24-
    9-1-2-10-24/h3-8,15H,1-2,
    9-14,16-17H2,(H,23,28);
    UTOUOHONUGPBCF-UHFFFAOYSA-N    		 c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCc3ccc(cc3
    )CN4CCCC4; O=C(NCc1ccc(CN2CCCC2)cc1)N3CC
    N(CC3)C(=O)c4sccc4    		 ~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide
    28210
    M7U    		 20 C38 H75 O8 P InChI=1S/C38H75O8P/c1-4-6
    -8-10-12-13-14-15-16-17-1
    8-24-28-32-38(40)46-36(34
    -45-47(41,42)43)33-44-37(
    39)31-27-23-20-19-22-26-3
    0-35(3)29-25-21-11-9-7-5-
    2/h35-36H,4-34H2,1-3H3,(H
    2,41,42,43)/p-2/t35-,36-/
    m1/s1;
    DHZGLVWUKHQXOO-LQFQNGICSA-L    		 CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC(
    C)CCCCCCCC)COP(=O)(O)O; CCCCCCCCCCCCCCCC
    (=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCC
    CC)COP(=O)(O)O; [O-]P(=O)([O-])OCC(OC(=O
    )CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)CCCC
    CCCC; CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)C
    CCCCCCC[CH](C)CCCCCCCC)CO[P](O)(O)=O; CC
    CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC
    [C@H](C)CCCCCCCC)CO[P](O)(O)=O    		 (2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate
    28211
    M7V
    CHEMBL2365794
    ZINC000095598690    		 2 C10 H17 N O4 InChI=1S/C10H17NO4/c1-2-3
    -4-10(9(14)15)5-6(10)7(11
    )8(12)13/h6-7H,2-5,11H2,1
    H3,(H,12,13)(H,14,15)/t6-
    ,7-,10-/m0/s1;
    CJQORTJFEFUXDX-BYULHYEWSA-N    		 CCCC[C]1(C[CH]1[CH](N)C(O)=O)C(O)=O; CCC
    CC1(CC1C(C(=O)O)N)C(=O)O; CCCC[C@@]1(C[C
    @H]1[C@@H](C(=O)O)N)C(=O)O; CCCC[C@@]1(C
    [C@H]1[C@H](N)C(O)=O)C(O)=O; CCCCC1(C(C(
    C(O)=O)N)C1)C(O)=O    		 (1S,2R)-2-[(S)-amino(carboxy)methyl]-1-butylcyclopropane-1-carboxylic acid
    28212
    M7W
    CHEMBL4456056
    ZINC000009736060    		 1 C20 H24 N4 O3 InChI=1S/C20H24N4O3/c1-15
    (25)17-4-6-18(7-5-17)23-9
    -11-24(12-10-23)20(26)22-
    14-16-3-8-19(27-2)21-13-1
    6/h3-8,13H,9-12,14H2,1-2H
    3,(H,22,26);
    IWZIKMPFQUSSMX-UHFFFAOYSA-N    		 CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)NCc3ccc(n
    c3)OC; COc1ccc(CNC(=O)N2CCN(CC2)c3ccc(cc
    3)C(C)=O)cn1    		 4-(4-ethanoylphenyl)-~{N}-[(6-methoxypyridin-3-yl)methyl]piperazine-1-carboxamide
    28213
    M7X
    CHEMBL4784276    		 1 C14 H13 Cl N2 O InChI=1S/C14H13ClN2O/c1-1
    0-5-13(9-16-8-10)17-14(18
    )7-11-3-2-4-12(15)6-11/h2
    -6,8-9H,7H2,1H3,(H,17,18);
    BMYRQBMWNFDONV-UHFFFAOYSA-N    		 Cc1cc(cnc1)NC(=O)Cc2cccc(c2)Cl; O=C(Nc1c
    c(C)cnc1)Cc1cccc(Cl)c1; Cc1cncc(NC(=O)Cc
    2cccc(Cl)c2)c1    		 2-(3-chlorophenyl)-N-(5-methylpyridin-3-yl)acetamide
    28214
    M7Y    		 3 C19 H25 N3 O3 InChI=1S/C19H25N3O3/c1-19
    (2)13-21(15-8-4-5-9-15)18
    (24)22(19)16-10-6-3-7-14(
    16)11-12-17(23)20-25/h3,6
    -7,10-12,15,25H,4-5,8-9,1
    3H2,1-2H3,(H,20,23)/b12-1
    1+;
    ILHJFGLWWDTUKY-VAWYXSNFSA-N    		 CC1(C)CN(C2CCCC2)C(=O)N1c3ccccc3/C=C/C(=
    O)NO; CC1(CN(C(=O)N1c2ccccc2/C=C/C(=O)NO
    )C3CCCC3)C; CC1(C)CN(C2CCCC2)C(=O)N1c3cc
    ccc3C=CC(=O)NO; CC1(CN(C(=O)N1c2ccccc2C=
    CC(=O)NO)C3CCCC3)C; c1(c([C@H]=CC(=O)NO)
    cccc1)N3C(CN(C2CCCC2)C3=O)(C)C    		 (2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide
    28215
    M7Z
    CHEMBL4290656    		 1 C20 H21 Cl N4 O InChI=1S/C20H21ClN4O/c21-
    15-6-4-14(5-7-15)20(26)22
    -16-8-9-17-18(12-16)24-19
    (23-17)13-25-10-2-1-3-11-
    25/h4-9,12H,1-3,10-11,13H
    2,(H,22,26)(H,23,24);
    BKSMGCKPKGVUHS-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CC
    CCC4)Cl; Clc1ccc(cc1)C(=O)Nc2ccc3nc(CN4C
    CCCC4)[nH]c3c2    		 4-chloranyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
    28216
    M80
    ZINC000058660571    		 1 C26 H26 N2 O5 InChI=1S/C26H26N2O5/c29-2
    4(30)16-13-19-11-14-22(15
    -12-19)27-25(31)23(17-20-
    7-3-1-4-8-20)28-26(32)33-
    18-21-9-5-2-6-10-21/h1-12
    ,14-15,23H,13,16-18H2,(H,
    27,31)(H,28,32)(H,29,30)/
    t23-/m0/s1;
    UUUSYJRIAPGCQL-QHCPKHFHSA-N    		 OC(=O)CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=
    O)OCc3ccccc3)cc1; c1ccc(cc1)CC(C(=O)Nc2c
    cc(cc2)CCC(=O)O)NC(=O)OCc3ccccc3; OC(=O)
    CCc1ccc(NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3c
    cccc3)cc1; O=C(O)CCc1ccc(cc1)NC(=O)C(NC(
    =O)OCc2ccccc2)Cc3ccccc3; c1ccc(cc1)C[C@@
    H](C(=O)Nc2ccc(cc2)CCC(=O)O)NC(=O)OCc3cc
    ccc3    		 3-[4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)PHENYL]PROPANOIC ACID
    28217
    M81
    ZINC000004856082    		 2 C12 H9 Cl N2 O4 InChI=1S/C12H9ClN2O4/c13-
    8-4-2-1-3-7(8)6-15-10(12(
    18)19)5-9(14-15)11(16)17/
    h1-5H,6H2,(H,16,17)(H,18,
    19);
    DUFXLIZIBVXLGN-UHFFFAOYSA-N    		 c1ccc(c(c1)Cn2c(cc(n2)C(=O)O)C(=O)O)Cl;
    O=C(O)c1cc(nn1Cc2c(Cl)cccc2)C(=O)O; OC(=
    O)c1cc(n(Cc2ccccc2Cl)n1)C(O)=O    		 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
    28218
    M82
    CHEMBL4444396    		 1 C20 H21 I N4 O InChI=1S/C20H21IN4O/c21-1
    5-6-4-14(5-7-15)20(26)22-
    16-8-9-17-18(12-16)24-19(
    23-17)13-25-10-2-1-3-11-2
    5/h4-9,12H,1-3,10-11,13H2
    ,(H,22,26)(H,23,24);
    BNHCQPUZQJMKRK-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)Nc2ccc3c(c2)[nH]c(n3)CN4CC
    CCC4)I; Ic1ccc(cc1)C(=O)Nc2ccc3nc(CN4CCC
    CC4)[nH]c3c2    		 4-iodanyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
    28219
    M83
    CHEMBL4648479
    ZINC000006863124    		 4 C12 H7 N O3 InChI=1S/C12H7NO3/c13-7-8
    -2-1-3-9(6-8)10-4-5-11(16
    -10)12(14)15/h1-6H,(H,14,
    15);
    ZBBYBWMLIOUQRN-UHFFFAOYSA-N    		 c1cc(cc(c1)c2ccc(o2)C(=O)O)C#N; OC(=O)c1
    oc(cc1)c2cccc(c2)C#N    		 5-(3-cyanophenyl)furan-2-carboxylic acid
    28220
    M84
    CHEMBL1234186
    ZINC000020226998    		 1 C16 H15 N O3 InChI=1S/C16H15NO3/c18-15
    (19)11-8-12-6-9-14(10-7-1
    2)17-16(20)13-4-2-1-3-5-1
    3/h1-7,9-10H,8,11H2,(H,17
    ,20)(H,18,19);
    YJZMWAPBBIMKSU-UHFFFAOYSA-N    		 O=C(Nc1ccc(cc1)CCC(=O)O)c2ccccc2; c1ccc(
    cc1)C(=O)Nc2ccc(cc2)CCC(=O)O; OC(=O)CCc1
    ccc(NC(=O)c2ccccc2)cc1    		 3-{4-[(PHENYLCARBONYL)AMINO]PHENYL}PROPANOIC ACID
    28221
    M85
    CHEMBL3736586
    ZINC000263620934    		 8 C18 H19 N3 O InChI=1S/C18H19N3O/c1-20-
    11-13-3-2-4-16(9-13)22-12
    -14-5-6-15-7-8-18(19)21-1
    7(15)10-14/h2-10,20H,11-1
    2H2,1H3,(H2,19,21);
    QFZGTQOWVVISDX-UHFFFAOYSA-N    		 CNCc1cccc(c1)OCc2ccc3ccc(nc3c2)N; CNCc1c
    ccc(OCc2ccc3ccc(N)nc3c2)c1    		 7-[[3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
    28222
    M86
    CHEMBL2165916
    ZINC000095553552    		 2 C28 H40 N4 O7 S InChI=1S/C28H40N4O7S/c1-4
    -21(2)19-32(40(36,37)24-1
    2-10-23(38-3)11-13-24)20-
    26(33)25(18-22-8-6-5-7-9-
    22)30-28(35)39-17-16-31-1
    5-14-29-27(31)34/h5-13,21
    ,25-26,33H,4,14-20H2,1-3H
    3,(H,29,34)(H,30,35)/t21-
    ,25-,26+/m0/s1;
    KVKPWRDMMABYRK-OUIFVKKZSA-N    		 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OCCN2CCNC2
    =O)O)S(=O)(=O)c3ccc(cc3)OC; CC[C@H](C)CN
    (C[C@H]([C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2
    =O)O)S(=O)(=O)c3ccc(cc3)OC; CC[C@H](C)CN
    (C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN2CC
    NC2=O)[S](=O)(=O)c3ccc(OC)cc3; O=S(=O)(c
    1ccc(OC)cc1)N(CC(C)CC)CC(O)C(NC(=O)OCCN2
    C(=O)NCC2)Cc3ccccc3; CC[CH](C)CN(C[CH](O
    )[CH](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)[S](=
    O)(=O)c3ccc(OC)cc3    		 2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
    28223
    M87
    CHEMBL3139371
    ZINC000098209156    		 5 C18 H18 F N3 InChI=1S/C18H18FN3/c19-16
    -3-1-2-13(10-16)8-9-21-12
    -14-4-5-15-6-7-18(20)22-1
    7(15)11-14/h1-7,10-11,21H
    ,8-9,12H2,(H2,20,22);
    YXSBPQQVHVXHJN-UHFFFAOYSA-N    		 c1cc(cc(c1)F)CCNCc2ccc3ccc(nc3c2)N; Nc1c
    cc2ccc(CNCCc3cccc(F)c3)cc2n1; Fc1cccc(c1
    )CCNCc2cc3nc(ccc3cc2)N    		 7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine
    28224
    M88    		 4 C19 H36 O4 InChI=1S/C19H36O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-19(22)23-17-18(21)16
    -20/h8-9,18,20-21H,2-7,10
    -17H2,1H3/b9-8-/t18-/m0/s
    1;
    CRXZGWVXXGFOLB-GIFJBRJJSA-N    		 CCCCCCC\C=C/CCCCCCC(=O)OC[C@@H](O)CO; CC
    CCCCCC=CCCCCCCC(=O)OCC(CO)O; CCCCCCC/C=C
    \CCCCCCC(=O)OC[C@H](CO)O; CCCCCCCC=CCCCC
    CCC(=O)OC[CH](O)CO    		 1-(8Z-hexadecenoyl)-sn-glycerol;
    2,3-dihydroxypropyl (Z)-hexadec-8-enoate;
    [(2S)-2,3-bis(oxidanyl)propyl] (Z)-hexadec-8-enoate
    28225
    M89
    CHEMBL5186374    		 1 C13 H9 N3 O3 S InChI=1S/C13H9N3O3S/c14-4
    -7-1-2-10-9(3-7)19-6-11(2
    0-10)8-5-15-12(17)13(18)1
    6-8/h1-3,5,11H,6H2,(H,15,
    17)(H,16,18)/t11-/m0/s1;
    GRRZGHVZXKQFHU-NSHDSACASA-N    		 c1cc2c(cc1C#N)OC[C@H](S2)C3=CNC(=O)C(=O)
    N3; c1cc2c(cc1C#N)OCC(S2)C3=CNC(=O)C(=O)
    N3; O=C1NC=C(NC1=O)[C@@H]2COc3cc(ccc3S2)
    C#N; O=C1NC=C(NC1=O)[CH]2COc3cc(ccc3S2)C
    #N; O=C1NC=C(NC1=O)C1COc2cc(ccc2S1)C#N    		 (3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile
    28226
    M8A
    ZINC000263620226    		 1 C22 H24 N2 O4 InChI=1S/C22H24N2O4/c25-1
    5-5-8-17-10-12-19(13-11-1
    7)23-21(26)20-9-4-14-24(2
    0)22(27)28-16-18-6-2-1-3-
    7-18/h1-3,6-7,10-13,15,20
    H,4-5,8-9,14,16H2,(H,23,2
    6)/t20-/m1/s1;
    ACUUWDZYZLDIFD-HXUWFJFHSA-N    		 c1ccc(cc1)COC(=O)N2CCCC2C(=O)Nc3ccc(cc3)
    CCC=O; c1ccc(cc1)COC(=O)N2CCC[C@@H]2C(=O
    )Nc3ccc(cc3)CCC=O; O=CCCc1ccc(NC(=O)[CH]
    2CCCN2C(=O)OCc3ccccc3)cc1; O=CCCc1ccc(NC
    (=O)[C@H]2CCCN2C(=O)OCc3ccccc3)cc1; O=CC
    Cc1ccc(cc1)NC(=O)C3N(C(=O)OCc2ccccc2)CCC
    3    		 benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate
    28227
    M8B
    CHEMBL3086264
    ZINC000098209157    		 2 C37 H52 Br N5 O6 InChI=1S/C37H52BrN5O6/c1-
    35(2,3)29-31(44)39-21-9-8
    -11-25-12-14-26(15-13-25)
    23-37(48,33(46)40-29)20-1
    0-22-43(24-27-16-18-28(38
    )19-17-27)42-32(45)30(36(
    4,5)6)41-34(47)49-7/h8-9,
    12-19,29-30,48H,10-11,20-
    24H2,1-7H3,(H,39,44)(H,40
    ,46)(H,41,47)(H,42,45)/b9
    -8-/t29-,30-,37-/m1/s1;
    SFNMYSUIYNOTIA-HIOXXDBGSA-N    		 COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC
    =CCNC(=O)[CH](NC1=O)C(C)(C)C)cc2)Cc3ccc(
    Br)cc3)C(C)(C)C; O=C(OC)NC(C(=O)NN(Cc1cc
    c(Br)cc1)CCCC3(O)C(=O)NC(C(=O)NCC=CCc2cc
    c(cc2)C3)C(C)(C)C)C(C)(C)C; CC(C)(C)[C@H
    ]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](C(=O)N1)
    (CCCN(Cc3ccc(cc3)Br)NC(=O)[C@H](C(C)(C)C
    )NC(=O)OC)O; CC(C)(C)C1C(=O)NCC=CCc2ccc(
    cc2)CC(C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC(=O
    )C(C(C)(C)C)NC(=O)OC)O; COC(=O)N[C@H](C(
    =O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C
    @@H](NC1=O)C(C)(C)C)cc2)Cc3ccc(Br)cc3)C(
    C)(C)C
    28228
    M8C
    ZINC000004336492    		 15 C7 H12 O7 InChI=1S/C7H12O7/c1-13-7(
    12)5-3(9)2(8)4(10)6(11)14
    -5/h2-6,8-11H,1H3/t2-,3+,
    4+,5-,6-/m0/s1;
    DICCNWCUKCYGNF-KGJVWPDLSA-N    		 COC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[
    C@H]1O; COC(=O)[C@@H]1[C@@H]([C@@H]([C@H
    ]([C@H](O1)O)O)O)O; O=C(OC)C1OC(O)C(O)C(
    O)C1O; COC(=O)C1C(C(C(C(O1)O)O)O)O; COC(
    =O)[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O    		 methyl alpha-D-galactopyranuronate;
    ALPHA-D-GALACTOPYRANURONIC METHYL ESTER;
    (2S,3R,4S,5R,6S)-METHYL 3,4,5,6-TETRAHYDROXY-TETRAHYDRO-2H-PYRAN-2-CARBOXYLATE
    28229
    M8D
    CHEMBL3622844
    ZINC000473119767    		 1 C22 H27 N3 InChI=1S/C22H27N3/c1-2-3-
    4-9-19-14-20-18(10-6-11-2
    1(20)25-22(19)24)13-16-7-
    5-8-17(12-16)15-23/h5-8,1
    0-12,14H,2-4,9,13,15,23H2
    ,1H3,(H2,24,25);
    MJTYFAQITQYOAV-UHFFFAOYSA-N    		 CCCCCc1cc2c(cccc2nc1N)Cc3cccc(c3)CN; CCC
    CCc1cc2c(Cc3cccc(CN)c3)cccc2nc1N    		 5-[[3-(aminomethyl)phenyl]methyl]-3-pentyl-quinolin-2-amine
    28230
    M8E
    DB08163
    ZINC000053683388    		 2 C17 H27 N7 O4 InChI=1S/C17H27N7O4/c1-3-
    11-22-12-15(18)20-9-21-16
    (12)24(11)17-14(26)13(25)
    10(28-17)8-23(2)6-4-5-7-2
    7-19/h3,9-10,13-14,17,25-
    26H,1,4-8,19H2,2H3,(H2,18
    ,20,21)/t10-,13-,14-,17-/
    m1/s1;
    XUKYGMIDWKBMIW-IWCJZZDYSA-N    		 CN(CCCCON)CC1C(C(C(O1)n2c(nc3c2ncnc3N)C=
    C)O)O; C[N@@](CCCCON)C[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2c(nc3c2ncnc3N)C=C)O)O; n2c1
    c(ncnc1n(c2\C=C)C3OC(C(O)C3O)CN(CCCCON)C
    )N; CN(CCCCON)C[CH]1O[CH]([CH](O)[CH]1O)
    n2c(C=C)nc3c(N)ncnc23; CN(CCCCON)C[C@H]1
    O[C@H]([C@H](O)[C@@H]1O)n2c(C=C)nc3c(N)n
    cnc23    		 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine
    28231
    M8F
    ZINC000098209158    		 1 C14 H25 N3 O6 S2 InChI=1S/C14H25N3O6S2/c1-
    25-6-5-9(14(22)23)17-12(1
    9)10(7-24)16-11(18)4-2-3-
    8(15)13(20)21/h8-10,24H,2
    -7,15H2,1H3,(H,16,18)(H,1
    7,19)(H,20,21)(H,22,23)/t
    8-,9+,10-/m0/s1;
    IHAISQWKLZGNMD-AEJSXWLSSA-N    		 CSCC[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C
    (O)=O)C(O)=O; CSCC[C@@H](NC(=O)[C@H](CS)
    NC(=O)CCC[C@H](N)C(O)=O)C(O)=O; O=C(NC(C
    (=O)O)CCSC)C(NC(=O)CCCC(C(=O)O)N)CS; CSC
    C[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C
    @@H](C(=O)O)N; CSCCC(C(=O)O)NC(=O)C(CS)N
    C(=O)CCCC(C(=O)O)N    		 N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-methionine;
    L-D-(A-aminoadipoyl)-L-cysteinyl-D-methionine
    28232
    M8G    		 3 C22 H18 N2 O4 InChI=1S/C22H18N2O4/c25-2
    1(24-27)15-14-16-8-4-6-12
    -19(16)23-22(26)18-11-5-7
    -13-20(18)28-17-9-2-1-3-1
    0-17/h1-15,27H,(H,23,26)(
    H,24,25)/b15-14+;
    URROCBSFNUKVTR-CCEZHUSRSA-N    		 ONC(=O)/C=C/c1ccccc1NC(=O)c2ccccc2Oc3ccc
    cc3; c1ccc(cc1)Oc2ccccc2C(=O)Nc3ccccc3C=
    CC(=O)NO; c1cc(ccc1)Oc2ccccc2C(Nc3ccccc3
    \C=C\C(=O)NO)=O; c1ccc(cc1)Oc2ccccc2C(=O
    )Nc3ccccc3/C=C/C(=O)NO; ONC(=O)C=Cc1cccc
    c1NC(=O)c2ccccc2Oc3ccccc3    		 N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide
    28233
    M8I
    ZINC000002884492    		 1 C20 H17 F N2 O3 InChI=1S/C20H17FN2O3/c21-
    15-5-1-13(2-6-15)18-11-9-
    17(10-12-19(24)25)23(18)1
    6-7-3-14(4-8-16)20(22)26/
    h1-9,11H,10,12H2,(H2,22,2
    6)(H,24,25);
    DVEWQLDDFLVLMR-UHFFFAOYSA-N    		 NC(=O)c1ccc(cc1)n1c(ccc1CCC(=O)O)c1ccc(F
    )cc1; NC(=O)c1ccc(cc1)n2c(CCC(O)=O)ccc2c
    3ccc(F)cc3; c1cc(ccc1c2ccc(n2c3ccc(cc3)C
    (=O)N)CCC(=O)O)F    		 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid
    28234
    M8J
    CHEMBL4435918    		 2 C15 H18 N4 O5 S InChI=1S/C15H18N4O5S/c16-
    25(23,24)11-5-3-10(4-6-11
    )17-12(20)9-19-13(21)15(1
    8-14(19)22)7-1-2-8-15/h3-
    6H,1-2,7-9H2,(H,17,20)(H,
    18,22)(H2,16,23,24);
    PWGCLXASZRXSOJ-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)CN2C(=O)C3(CCCC3)NC2=O)S(
    =O)(=O)N; N[S](=O)(=O)c1ccc(NC(=O)CN2C(=
    O)NC3(CCCC3)C2=O)cc1; c1cc(ccc1NC(CN3C(C
    2(CCCC2)NC3=O)=O)=O)S(N)(=O)=O    		 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-sulfamoylphenyl)acetamide
    28235
    M8K
    CHEMBL4287247    		 1 C21 H21 N5 O InChI=1S/C21H21N5O/c22-13
    -15-4-6-16(7-5-15)21(27)2
    3-17-8-9-18-19(12-17)25-2
    0(24-18)14-26-10-2-1-3-11
    -26/h4-9,12H,1-3,10-11,14
    H2,(H,23,27)(H,24,25);
    PYUJNKLBJTZGDT-UHFFFAOYSA-N    		 O=C(Nc1ccc2[nH]c(CN3CCCCC3)nc2c1)c4ccc(c
    c4)C#N; c1cc(ccc1C#N)C(=O)Nc2ccc3c(c2)nc
    ([nH]3)CN4CCCCC4    		 4-cyano-~{N}-[2-(piperidin-1-ylmethyl)-1~{H}-benzimidazol-5-yl]benzamide
    28236
    M8M
    CHEMBL1187584
    ZINC000040379157    		 2 C14 H23 N7 O4 InChI=1S/C14H23N7O4/c1-7-
    19-9-12(15)17-6-18-13(9)2
    1(7)14-11(23)10(22)8(25-1
    4)5-20(2)3-4-24-16/h6,8,1
    0-11,14,22-23H,3-5,16H2,1
    -2H3,(H2,15,17,18)/t8-,10
    -,11-,14-/m1/s1;
    MIGFZONTOHGZMB-IDTAVKCVSA-N    		 Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)C[N@@](C)CCON)O)O)N; CN(CCON)C[CH]1O
    [CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23;
    Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCON)O)O)
    N; CN(CCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2c(C)nc3c(N)ncnc23; n2c1c(ncnc1n(c2C)
    C3OC(C(O)C3O)CN(CCON)C)N    		 5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine
    28237
    M8N    		 1 C13 H22 N2 O InChI=1S/C13H22N2O/c1-10(
    2)4-5-12-6-7-13(11(3)8-12
    )14-9-15-16/h6-8,10,14-16
    H,4-5,9H2,1-3H3;
    BNHIDDHQCYEQMT-UHFFFAOYSA-N    		 Cc1cc(ccc1NCNO)CCC(C)C; CC(C)CCc1ccc(NCN
    O)c(C)c1    		 ~{N}-[[[2-methyl-4-(3-methylbutyl)phenyl]amino]methyl]hydroxylamine
    28238
    M8O    		 1 C8 H8 O6 InChI=1S/C8H8O6/c9-5(1-2-
    7(11)12)3-6(10)4-8(13)14/
    h1-2H,3-4H2,(H,11,12)(H,1
    3,14);
    GACSIVHAIFQKTC-UHFFFAOYSA-N    		 O=C(/C=C\C(=O)O)CC(=O)CC(=O)O; OC(=O)CC(
    =O)CC(=O)\C=C/C(O)=O; C(C(=O)CC(=O)O)C(=
    O)C=CC(=O)O; OC(=O)CC(=O)CC(=O)C=CC(O)=O    		 4-Maleylacetoacetic acid
    28239
    M8P
    CHEMBL3310895
    ZINC000098209159    		 1 C19 H18 N2 O7 S InChI=1S/C19H18N2O7S/c22-
    8-12-13(23)14(24)15(25)19
    (28-12)17(27)21-18(29-19)
    20-16(26)11-6-5-9-3-1-2-4
    -10(9)7-11/h1-7,12-15,22-
    25H,8H2,(H,20,21,26,27)/t
    12-,13-,14+,15-,19-/m1/s1;
    YJXSIZXIPBKFHB-ULPMNANESA-N    		 OC[C@H]1O[C@@]2(SC(NC2=O)=NC(=O)c3ccc4cc
    ccc4c3)[C@H](O)[C@@H](O)[C@@H]1O; c1ccc2
    cc(ccc2c1)C(=O)N=C3NC(=O)C4(S3)C(C(C(C(O
    4)CO)O)O)O; c1ccc2cc(ccc2c1)C(=O)/N=C\3/
    NC(=O)[C@]4(S3)[C@@H]([C@H]([C@@H]([C@H]
    (O4)CO)O)O)O; O=C4NC(=N/C(=O)c2cc1ccccc1
    cc2)/SC43OC(C(O)C(O)C3O)CO; OC[CH]1O[C]2
    (SC(NC2=O)=NC(=O)c3ccc4ccccc4c3)[CH](O)[
    CH](O)[CH]1O    		 N-[(2Z,5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-4-oxo-6-oxa-1-thia-3-azaspiro[4.5]dec-2-ylidene]naphthalene-2-carboxamide
    28240
    M8Q
    CHEMBL4159330    		 5 C15 H15 N O4 S InChI=1S/C15H15NO4S/c1-21
    (19,20)16-10-11-4-2-5-12(
    8-11)13-6-3-7-14(9-13)15(
    17)18/h2-9,16H,10H2,1H3,(
    H,17,18);
    SPDMRDWNPIVNCJ-UHFFFAOYSA-N    		 CS(=O)(=O)NCc1cccc(c1)c2cccc(c2)C(=O)O;
    C[S](=O)(=O)NCc1cccc(c1)c2cccc(c2)C(O)=O    		 3-[3-(methylsulfonylaminomethyl)phenyl]benzoic acid
    28241
    M8R    		 1 C22 H19 N3 O5 InChI=1S/C22H19N3O5/c26-2
    0-9-10-23-19(25-20)11-18(
    21(27)28)24-22(29)30-12-1
    7-15-7-3-1-5-13(15)14-6-2
    -4-8-16(14)17/h1-8,10,17-
    18H,9,11-12H2,(H,24,29)(H
    ,27,28)/t18-/m0/s1;
    SRYLOGZQEQKDOT-SFHVURJKSA-N    		 c1ccc2c(c1)-c3ccccc3C2COC(=O)N[C@@H](CC4
    =NC(=O)CC=N4)C(=O)O; OC(=O)[C@H](CC1=NC(
    =O)CC=N1)NC(=O)OCC2c3ccccc3c4ccccc24; c1
    ccc2c(c1)-c3ccccc3C2COC(=O)NC(CC4=NC(=O)
    CC=N4)C(=O)O; OC(=O)[CH](CC1=NC(=O)CC=N1
    )NC(=O)OCC2c3ccccc3c4ccccc24    		 (2~{S})-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)-3-(4-oxidanylidene-5~{H}-pyrimidin-2-yl)propanoic acid
    28242
    M8S
    CHEMBL4473062    		 1 C17 H22 N4 O5 S InChI=1S/C17H22N4O5S/c18-
    27(25,26)13-7-5-12(6-8-13
    )19-14(22)11-21-15(23)17(
    20-16(21)24)9-3-1-2-4-10-
    17/h5-8H,1-4,9-11H2,(H,19
    ,22)(H,20,24)(H2,18,25,26
    );
    WALKBCDYHSEIBJ-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC
    CC3)C2=O)cc1; c1cc(ccc1NC(CN3C(=O)C2(CCC
    CCC2)NC3=O)=O)S(N)(=O)=O; c1cc(ccc1NC(=O
    )CN2C(=O)C3(CCCCCC3)NC2=O)S(=O)(=O)N    		 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-sulfamoylphenyl)acetamide
    28243
    M8T
    CHEMBL5093813    		 1 C20 H22 F2 N10 O10 P2 InChI=1S/C20H22F2N10O10P2
    /c21-9-13-7(39-19(9)31-5-
    29-11-15(23)25-3-27-17(11
    )31)1-37-43(33,34)42-14-8
    (2-38-44(35,36)41-13)40-2
    0(10(14)22)32-6-30-12-16(
    24)26-4-28-18(12)32/h3-10
    ,13-14,19-20H,1-2H2,(H,33
    ,34)(H,35,36)(H2,23,25,27
    )(H2,24,26,28)/t7-,8-,9-,
    10-,13-,14-,19-,20-/m1/s1;
    LMPBRGUYJGJYOI-QPMBAPTHSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(
    =O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P](
    O)(=O)O[C@H]4[C@H]3F)n6cnc7c(N)ncnc67; c
    1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H
    ](O3)COP(=O)(O[C@@H]5[C@@H](COP(=O)(O4)O
    )O[C@H]([C@@H]5F)n6cnc7c6ncnc7N)O)F)N; N
    c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[
    CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4
    [CH]3F)n6cnc7c(N)ncnc67; c1nc(c2c(n1)n(c
    n2)C3C(C4C(O3)COP(=O)(OC5C(COP(=O)(O4)O)
    OC(C5F)n6cnc7c6ncnc7N)O)F)N    		 2'-fluoro-,3',3'-c-di-AMP
    28244
    M8V
    CHEMBL4541654
    ZINC000003271919    		 1 C16 H20 N4 O5 S InChI=1S/C16H20N4O5S/c17-
    26(24,25)12-6-4-11(5-7-12
    )18-13(21)10-20-14(22)16(
    19-15(20)23)8-2-1-3-9-16/
    h4-7H,1-3,8-10H2,(H,18,21
    )(H,19,23)(H2,17,24,25);
    KZSVRJBEJFDDMB-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCC3)NC2=O)S
    (=O)(=O)N; c1cc(ccc1NC(CN3C(C2(CCCCC2)NC
    3=O)=O)=O)S(N)(=O)=O; N[S](=O)(=O)c1ccc(
    NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1    		 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide
    28245
    M8X    		 1 C19 H28 N2 O InChI=1S/C19H28N2O/c1-21(
    12-11-15-7-4-2-3-5-8-15)1
    4-16-13-20-19-17(16)9-6-1
    0-18(19)22/h6,9-10,13,15,
    20,22H,2-5,7-8,11-12,14H2
    ,1H3;
    MNMQAHKGWMLPCY-UHFFFAOYSA-N    		 CN(CCC1CCCCCC1)Cc2c[nH]c3c2cccc3O; CN(CC
    C1CCCCCC1)Cc2c[nH]c3c(O)cccc23    		 3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol
    28246
    M8Y
    CHEMBL3086263
    ZINC000098209160    		 2 C36 H50 Br N5 O6 InChI=1S/C36H50BrN5O6/c1-
    24(2)29-31(43)38-20-8-7-1
    0-25-11-13-26(14-12-25)22
    -36(47,33(45)39-29)19-9-2
    1-42(23-27-15-17-28(37)18
    -16-27)41-32(44)30(35(3,4
    )5)40-34(46)48-6/h7-8,11-
    18,24,29-30,47H,9-10,19-2
    3H2,1-6H3,(H,38,43)(H,39,
    45)(H,40,46)(H,41,44)/b8-
    7-/t29-,30+,36+/m0/s1;
    BWYPGXCADMHJEF-MFVTUPNBSA-N    		 CC(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)(
    CCCN(Cc3ccc(cc3)Br)NC(=O)C(C(C)(C)C)NC(=
    O)OC)O; CC(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc
    2)C[C@@](C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC(
    =O)[C@H](C(C)(C)C)NC(=O)OC)O; COC(=O)N[C
    @H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC
    (=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(Br)cc3
    )C(C)(C)C; COC(=O)N[CH](C(=O)NN(CCC[C]1(
    O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)C)cc2
    )Cc3ccc(Br)cc3)C(C)(C)C
    28247
    M8Z
    CHEMBL4640712    		 1 C24 H30 N8 O InChI=1S/C24H30N8O/c1-23(
    2,13-25)15-8-16(24(3,4)14
    -26)10-18(9-15)30-21-19(2
    0(28)33)11-29-22(31-21)32
    -7-5-6-17(27)12-32/h8-11,
    17H,5-7,12,27H2,1-4H3,(H2
    ,28,33)(H,29,30,31)/t17-/
    m0/s1;
    RJTDRNOTQRMDCY-KRWDZBQOSA-N    		 CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[C@
    H](N)C3)cc(c1)C(C)(C)C#N; CC(C)(C#N)c1cc
    (cc(c1)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N)C(
    C)(C)C#N; CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=
    O)N3CCC[CH](N)C3)cc(c1)C(C)(C)C#N; CC(C)
    (C#N)c1cc(cc(c1)Nc2c(cnc(n2)N3CCC[C@@H](
    C3)N)C(=O)N)C(C)(C)C#N    		 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3,5-bis(2-cyanopropan-2-yl)phenyl]amino]pyrimidine-5-carboxamide
    28248
    M90
    CHEMBL118719
    ZINC000027108570    		 1 C34 H49 N5 O6 S InChI=1S/C34H49N5O6S/c1-4
    6-23-29(32(41)37-28(20-24
    -8-4-2-5-9-24)30(40)22-44
    -27-12-16-36-17-13-27)38-
    33(42)31(21-25-10-6-3-7-1
    1-25)45-34(43)39-18-14-26
    (35)15-19-39/h3,6-7,10-13
    ,16-17,24,26,28-31,40H,2,
    4-5,8-9,14-15,18-23,35H2,
    1H3,(H,37,41)(H,38,42)/t2
    8-,29-,30-,31-/m0/s1;
    KLENYDNRGAWIAG-ORYMTKCHSA-N    		 CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N2C
    C[C@@H](N)CC2)C(=O)N[C@@H](CC3CCCCC3)[C@
    @H](O)COc4ccncc4; CSC[CH](NC(=O)[CH](Cc1
    ccccc1)OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](C
    C3CCCCC3)[CH](O)COc4ccncc4; CSC[C@@H](C(
    =O)N[C@@H](CC1CCCCC1)[C@H](COc2ccncc2)O)
    NC(=O)[C@H](Cc3ccccc3)OC(=O)N4CCC(CC4)N;
    CSCC(C(=O)NC(CC1CCCCC1)C(COc2ccncc2)O)N
    C(=O)C(Cc3ccccc3)OC(=O)N4CCC(CC4)N; O=C(
    NC(CC1CCCCC1)C(O)COc2ccncc2)C(NC(=O)C(OC
    (=O)N3CCC(N)CC3)Cc4ccccc4)CSC    		 (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
    28249
    M91
    CHEMBL116427
    ZINC000027105955    		 1 C34 H49 N5 O6 S InChI=1S/C34H49N5O6S/c1-4
    6-23-28(32(42)36-27(20-24
    -10-4-2-5-11-24)29(40)22-
    39-17-9-8-14-31(39)41)37-
    33(43)30(21-25-12-6-3-7-1
    3-25)45-34(44)38-18-15-26
    (35)16-19-38/h3,6-9,12-14
    ,17,24,26-30,40H,2,4-5,10
    -11,15-16,18-23,35H2,1H3,
    (H,36,42)(H,37,43)/t27-,2
    8-,29-,30-/m0/s1;
    HYLLVLPQGWZUHR-KRCBVYEFSA-N    		 CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C
    N2C=CC=CC2=O)O)NC(=O)[C@H](Cc3ccccc3)OC(
    =O)N4CCC(CC4)N; CSCC(C(=O)NC(CC1CCCCC1)C
    (CN2C=CC=CC2=O)O)NC(=O)C(Cc3ccccc3)OC(=O
    )N4CCC(CC4)N; O=C1C=CC=CN1CC(O)C(NC(=O)C
    (NC(=O)C(OC(=O)N2CCC(N)CC2)Cc3ccccc3)CSC
    )CC4CCCCC4; CSC[CH](NC(=O)[CH](Cc1ccccc1
    )OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](CC3CCCC
    C3)[CH](O)CN4C=CC=CC4=O; CSC[C@H](NC(=O)
    [C@H](Cc1ccccc1)OC(=O)N2CC[C@@H](N)CC2)C
    (=O)N[C@@H](CC3CCCCC3)[C@@H](O)CN4C=CC=C
    C4=O    		 (2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
    28250
    M92
    CHEMBL4635883    		 1 C21 H31 N7 O InChI=1S/C21H31N7O/c1-12(
    2)17-8-15(9-18(26-17)13(3
    )4)25-20-16(19(23)29)10-2
    4-21(27-20)28-7-5-6-14(22
    )11-28/h8-10,12-14H,5-7,1
    1,22H2,1-4H3,(H2,23,29)(H
    ,24,25,26,27)/t14-/m0/s1;
    BWBUPDTUXQDHSX-AWEZNQCLSA-N    		 CC(C)c1cc(cc(n1)C(C)C)Nc2c(cnc(n2)N3CCC[
    C@@H](C3)N)C(=O)N; CC(C)c1cc(cc(n1)C(C)C
    )Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N; CC(C)c1
    cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(n1
    )C(C)C; CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC
    [C@H](N)C3)cc(n1)C(C)C    		 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide
    28251
    M93    		 1 C16 H15 Cl N2 O3 InChI=1S/C16H15ClN2O3/c17
    -11-1-2-15-13(7-11)12(4-6
    -22-15)16(21)19-14-8-18-5
    -3-10(14)9-20/h1-3,5,7-8,
    12,20H,4,6,9H2,(H,19,21)/
    t12-/m1/s1;
    XLONNNGKPLHXDC-GFCCVEGCSA-N    		 OCc1ccncc1NC(=O)[C@@H]2CCOc3ccc(Cl)cc23;
    OCc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21; c1c
    c2c(cc1Cl)C(CCO2)C(=O)Nc3cnccc3CO; c1cc2
    c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cnccc3CO; OC
    c1ccncc1NC(=O)[CH]2CCOc3ccc(Cl)cc23    		 (4R)-6-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    28252
    M94
    CHEMBL3736584
    ZINC000263620552    		 6 C19 H21 N3 O InChI=1S/C19H21N3O/c1-21-
    10-9-14-3-2-4-17(11-14)23
    -13-15-5-6-16-7-8-19(20)2
    2-18(16)12-15/h2-8,11-12,
    21H,9-10,13H2,1H3,(H2,20,
    22);
    IHPWSPZSFKTYCX-UHFFFAOYSA-N    		 CNCCc1cccc(c1)OCc2ccc3ccc(nc3c2)N; CNCCc
    1cccc(OCc2ccc3ccc(N)nc3c2)c1    		 7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine
    28253
    M95
    CHEMBL3092519
    ZINC000098209161    		 1 C20 H19 N3 O3 InChI=1S/C20H19N3O3/c24-1
    3-15(12-14-6-2-1-3-7-14)2
    1-19(25)11-10-18-22-17-9-
    5-4-8-16(17)20(26)23-18/h
    1-11,15,24H,12-13H2,(H,21
    ,25)(H,22,23,26)/b11-10+/
    t15-/m0/s1;
    VFWJQFJBFDGGJD-NKSUMMKUSA-N    		 OC[CH](Cc1ccccc1)NC(=O)C=CC2=NC(=O)c3ccc
    cc3N2; c1ccc(cc1)CC(CO)NC(=O)C=CC2=NC(=O
    )c3ccccc3N2; OC[C@H](Cc1ccccc1)NC(=O)/C=
    C/C2=NC(=O)c3ccccc3N2; O=C3N=C(\C=C\C(=O
    )NC(Cc1ccccc1)CO)Nc2ccccc23; c1ccc(cc1)C
    [C@@H](CO)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2    		 (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide
    28254
    M96    		 4 C7 H14 O5 InChI=1S/C7H14O5/c8-2-3-1
    -4(9)6(11)7(12)5(3)10/h3-
    12H,1-2H2/t3-,4+,5-,6-,7+
    /m1/s1;
    TVKYRGWJELUGNG-BIVRFLNRSA-N    		 C1C(C(C(C(C1O)O)O)O)CO; C1[C@@H]([C@H]([
    C@@H]([C@@H]([C@H]1O)O)O)O)CO; OC[C@H]1C
    [C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O; OC[C
    H]1C[CH](O)[CH](O)[CH](O)[CH]1O    		 (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
    28255
    M97
    ZINC000066157033    		 2 C23 H16 N3 O2 InChI=1S/C23H15N3O2/c27-2
    2-19(16-11-24-18-9-2-1-7-
    14(16)18)20(23(28)25-22)1
    7-12-26-10-4-6-13-5-3-8-1
    5(17)21(13)26/h1-12,19-20
    ,24H/p+1/t19-,20-/m0/s1;
    DVSVKPFSHABFPS-PMACEKPBSA-O    		 O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)
    C4=C[n+]5cccc6cccc4c56; c1ccc2c(c1)c(c[n
    H]2)[C@H]3[C@@H](C(=O)NC3=O)C4=C[n+]5ccc
    c6c5c4ccc6; O=C1NC(=O)[CH]([CH]1c2c[nH]c
    3ccccc23)C4=C[n+]5cccc6cccc4c56; c1ccc2c
    (c1)c(c[nH]2)C3C(C(=O)NC3=O)C4=C[n+]5ccc
    c6c5c4ccc6; O=C6NC(=O)C(C=3c1c2c(ccc1)cc
    c[n+]2C=3)C6c4cnc5ccccc45    		 1-[(3R,4R)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-3-yl]pyrrolo[3,2,1-ij]quinolinium
    28256
    M98
    ZINC000014955491    		 4 C23 H18 F8 N2 O4 S InChI=1S/C23H18F8N2O4S/c2
    4-20(25)37-16-6-3-13(9-17
    (16)36-14-4-5-14)15(8-12-
    2-1-7-33(35)11-12)19-32-1
    0-18(38-19)21(34,22(26,27
    )28)23(29,30)31/h1-3,6-7,
    9-11,14-15,20,34H,4-5,8H2
    /t15-/m0/s1;
    SPOLCPORTSDTGD-HNNXBMFYSA-N    		 FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O)(C(
    F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4; c1cc
    (c[n+](c1)[O-])CC(c2ccc(c(c2)OC3CC3)OC(F
    )F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O; OC(c
    1sc(nc1)[CH](Cc2ccc[n+]([O-])c2)c3ccc(OC
    (F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F; OC(
    c1sc(nc1)[C@@H](Cc2ccc[n+]([O-])c2)c3ccc
    (OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F;
    c1cc(c[n+](c1)[O-])C[C@@H](c2ccc(c(c2)OC
    3CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)
    F)O    		 (S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHY L)PYRIDINE 1-OXIDE;
    2-{2-[(1S)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3 -HEXAFLUOROPROPAN-2-OL
    28257
    M99
    ZINC000014955495    		 4 C23 H18 F8 N2 O4 S InChI=1S/C23H18F8N2O4S/c2
    4-20(25)37-16-6-3-13(9-17
    (16)36-14-4-5-14)15(8-12-
    2-1-7-33(35)11-12)19-32-1
    0-18(38-19)21(34,22(26,27
    )28)23(29,30)31/h1-3,6-7,
    9-11,14-15,20,34H,4-5,8H2
    /t15-/m1/s1;
    SPOLCPORTSDTGD-OAHLLOKOSA-N    		 c1cc(c[n+](c1)[O-])C[C@H](c2ccc(c(c2)OC3
    CC3)OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F
    )O; FC(F)Oc2ccc(cc2OC1CC1)C(c3ncc(s3)C(O
    )(C(F)(F)F)C(F)(F)F)Cc4c[n+]([O-])ccc4;
    c1cc(c[n+](c1)[O-])CC(c2ccc(c(c2)OC3CC3)
    OC(F)F)c4ncc(s4)C(C(F)(F)F)(C(F)(F)F)O;
    OC(c1sc(nc1)[CH](Cc2ccc[n+]([O-])c2)c3cc
    c(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)F;
    OC(c1sc(nc1)[C@H](Cc2ccc[n+]([O-])c2)c3
    ccc(OC(F)F)c(OC4CC4)c3)(C(F)(F)F)C(F)(F)
    F    		 (R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE;
    2-{2-[(1R)-1-[3-(CYCLOPROPYLOXY)-4-(DIFLUOROMETHOXY)PHENYL]-2-(1-OXIDOPYRIDIN-3-YL)ETHYL]-1,3-THIAZOL-5-YL}-1,1,1,3,3,3-HEXAFLUOROPROPAN-2-OL
    28258
    M9A
    CHEMBL3342990
    ZINC000299820856    		 3 C23 H16 F N3 O4 InChI=1S/C23H16FN3O4/c24-
    17-12-16-11-15(14-25)5-6-
    18(16)21(13-17)31-20-4-2-
    1-3-19(20)30-10-9-27-8-7-
    22(28)26-23(27)29/h1-8,11
    -13H,9-10H2,(H,26,28,29);
    CZZSYVLCOGCXLL-UHFFFAOYSA-N    		 Fc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c4ccc(
    cc4c1)C#N; c4(C#N)ccc1c(cc(cc1Oc3ccccc3O
    CCN2C=CC(NC2=O)=O)F)c4; c1ccc(c(c1)OCCN2
    C=CC(=O)NC2=O)Oc3cc(cc4c3ccc(c4)C#N)F    		 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile
    28259
    M9B
    CHEMBL1601669
    DB01436
    ZINC000012484965    		 1 C27 H44 O2 InChI=1S/C27H44O2/c1-18(2
    )8-6-9-19(3)24-13-14-25-2
    1(10-7-15-27(24,25)5)11-1
    2-22-16-23(28)17-26(29)20
    (22)4/h11-12,18-19,23-26,
    28-29H,4,6-10,13-17H2,1-3
    ,5H3/b21-11+,22-12-/t19-,
    23-,24-,25+,26+,27-/m1/s1;
    OFHCOWSQAMBJIW-AVJTYSNKSA-N    		 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(C
    CC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C;
    CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C
    3=C)O)O)C; CC(C)CCC[CH](C)[CH]1CC[CH]2C(
    CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C; CC
    (C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]1
    2C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C    		 1-alpha-hydroxy-vitamin D3
    28260
    M9D    		 0 C11 H12 F N3 InChI=1S/C11H12FN3/c1-7(1
    3)11-14-6-10(15-11)8-4-2-
    3-5-9(8)12/h2-7H,13H2,1H3
    ,(H,14,15)/t7-/m0/s1;
    VUIOYOVWNBPXPH-ZETCQYMHSA-N    		 C[CH](N)c1[nH]c(cn1)c2ccccc2F; C[C@@H](c
    1[nH]c(cn1)c2ccccc2F)N; c2ccc(c1cnc(C(C)
    N)n1)c(c2)F; CC(c1[nH]c(cn1)c2ccccc2F)N;
    C[C@H](N)c1[nH]c(cn1)c2ccccc2F    		 (1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethan-1-amine
    28261
    M9E    		 0 C14 H22 N4 O2 InChI=1S/C14H22N4O2/c1-15
    -9-13(19)17-7-11-3-5-12(6
    -4-11)8-18-14(20)10-16-2/
    h3-6,15-16H,7-10H2,1-2H3,
    (H,17,19)(H,18,20);
    RZNHDMVQBYDUNO-UHFFFAOYSA-N    		 CNCC(=O)NCc1ccc(cc1)CNC(=O)CNC; CNCC(=O)
    NCc1ccc(CNC(=O)CNC)cc1    		 2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
    28262
    M9F
    ZINC000098209162    		 1 C14 H25 N3 O6 S2 InChI=1S/C14H25N3O6S2/c1-
    7(25-2)11(14(22)23)17-12(
    19)9(6-24)16-10(18)5-3-4-
    8(15)13(20)21/h7-9,11,24H
    ,3-6,15H2,1-2H3,(H,16,18)
    (H,17,19)(H,20,21)(H,22,2
    3)/t7-,8-,9-,11+/m0/s1;
    STWWPNPLTMLLPP-FTYOSLGDSA-N    		 CC([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC
    [C@@H](C(=O)O)N)SC; CS[CH](C)[CH](NC(=O)
    [CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O; C
    C(C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)
    N)SC; CS[C@@H](C)[C@@H](NC(=O)[C@H](CS)N
    C(=O)CCC[C@H](N)C(O)=O)C(O)=O    		 (2S)-2-AMINO-6-[[(2R)-1-[[(2S)-1-HYDROXY-3-METHYLSULFANYL-1-OXO-BUTAN-2-YL]AMINO]-1-OXO-3-SULFANYL-PROPAN-2-YL]AMINO]-6-OXO-HEXANOIC ACID
    28263
    M9G
    CHEMBL4533710    		 28 C30 H31 F N6 O4 InChI=1S/C30H31FN6O4/c1-1
    8-15-24(36-41-18)30(40)35
    -23(16-27(38)37-14-8-13-2
    6(37)20-9-4-3-5-10-20)29(
    39)33-19(2)28-32-17-25(34
    -28)21-11-6-7-12-22(21)31
    /h3-7,9-12,15,17,19,23,26
    H,8,13-14,16H2,1-2H3,(H,3
    2,34)(H,33,39)(H,35,40)/t
    19-,23-,26+/m0/s1;
    KYSUEPWILKTYPX-FPDDQMOCSA-N    		 c1c(onc1C(=O)NC(C(NC(C)c2nc(cn2)c3ccccc3
    F)=O)CC(N5CCCC5c4ccccc4)=O)C; Cc1cc(no1)
    C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c3ccccc3)
    C(=O)N[C@@H](C)c4[nH]c(cn4)c5ccccc5F; C[
    C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccc
    cc2)NC(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc
    5F; Cc1cc(no1)C(=O)NC(CC(=O)N2CCCC2c3ccc
    cc3)C(=O)NC(C)c4[nH]c(cn4)c5ccccc5F; C[C
    H](NC(=O)[CH](CC(=O)N1CCC[CH]1c2ccccc2)N
    C(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc5F    		 N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide
    28264
    M9H    		 1 C14 H22 N4 O2 InChI=1S/C14H22N4O2/c1-15
    -9-13(19)17-7-11-4-3-5-12
    (6-11)8-18-14(20)10-16-2/
    h3-6,15-16H,7-10H2,1-2H3,
    (H,17,19)(H,18,20);
    CUFJKZFCOYUISD-UHFFFAOYSA-N    		 CNCC(=O)NCc1cccc(c1)CNC(=O)CNC; CNCC(=O)
    NCc1cccc(CNC(=O)CNC)c1    		 2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
    28265
    M9I
    CHEMBL5172593    		 4 C13 H17 N O5 InChI=1S/C13H17NO5/c1-7-9
    (15)10(16)11(17)13(19-7)1
    4-12(18)8-5-3-2-4-6-8/h2-
    7,9-11,13,15-17H,1H3,(H,1
    4,18)/t7-,9+,10+,11-,13+/
    m0/s1;
    ZYWNMRPOYLXAAW-HTUCIKCGSA-N    		 C[CH]1O[CH](NC(=O)c2ccccc2)[CH](O)[CH](O
    )[CH]1O; C[C@H]1[C@H]([C@H]([C@@H]([C@@H
    ](O1)NC(=O)c2ccccc2)O)O)O; C[C@@H]1O[C@@
    H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H
    ]1O; CC1C(C(C(C(O1)NC(=O)c2ccccc2)O)O)O    		 N-(alpha-L-Fucopyranosyl)benzamide;
    ~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide
    28266
    M9J    		 2 C34 H45 N5 S InChI=1S/C34H45N5S/c1-2-1
    6-34(17-3-1,39-20-4-5-21-
    39)32-30(12-8-18-35-24-26
    -9-6-10-26)37-33(40-32)28
    -13-14-31-27(23-28)15-22-
    38(31)25-29-11-7-19-36-29
    /h13-15,22-23,26,29,35-36
    H,1-7,9-11,16-21,24-25H2/
    t29-/m0/s1;
    FHCOGWJRKLTMNQ-LJAQVGFWSA-N    		 c1cc2c(ccn2C[C@@H]3CCCN3)cc1c4nc(c(s4)C5
    (CCCCC5)N6CCCC6)C#CCNCC7CCC7; C1C(CCCC1)
    (N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c6cc5ccn(c
    5cc6)CC7CCCN7; C1CCC(CC1)(N2CCCC2)c3sc(n
    c3C#CCNCC4CCC4)c5ccc6n(C[C@@H]7CCCN7)ccc
    6c5; c1cc2c(ccn2CC3CCCN3)cc1c4nc(c(s4)C5
    (CCCCC5)N6CCCC6)C#CCNCC7CCC7; C1CCC(CC1)
    (N2CCCC2)c3sc(nc3C#CCNCC4CCC4)c5ccc6n(C[
    CH]7CCCN7)ccc6c5    		 N-(cyclobutylmethyl)-3-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-2-(1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indol-5-yl)-1,3-thiazol-4-yl}prop-2-yn-1-amine
    28267
    M9K
    CHEMBL3774760
    ZINC000113835581    		 1 C11 H9 Cl N2 O2 S2 InChI=1S/C11H9ClN2O2S2/c1
    2-10-7(5-1-2-5)8-9(18-10)
    11(14-4-13-8)17-3-6(15)16
    /h4-5H,1-3H2,(H,15,16);
    LJYRIWUQISYYHA-UHFFFAOYSA-N    		 OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3; c1nc2c(c
    (sc2c(n1)SCC(=O)O)Cl)C3CC3    		 2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid
    28268
    M9L    		 8 C9 H10 N2 O4 InChI=1S/C9H10N2O4/c10-9(
    15)11-7(8(13)14)5-1-3-6(1
    2)4-2-5/h1-4,7,12H,(H,13,
    14)(H3,10,11,15)/t7-/m1/s
    1;
    GSHIDXLOTQDUAV-SSDOTTSWSA-N    		 c1cc(ccc1C(C(=O)O)NC(=O)N)O; NC(=O)N[CH]
    (C(O)=O)c1ccc(O)cc1; NC(=O)N[C@@H](C(O)=
    O)c1ccc(O)cc1; c1cc(ccc1[C@H](C(=O)O)NC(
    =O)N)O    		 (2~{R})-2-(aminocarbonylamino)-2-(4-hydroxyphenyl)ethanoic acid
    28269
    M9M
    ZINC000263620450    		 1 C23 H31 N3 O3 InChI=1S/C23H31N3O3/c1-17
    -13-20(24-29-17)15-26-21-
    8-7-19(14-22(21)28-16-23(
    26)27)6-4-3-5-18-9-11-25(
    2)12-10-18/h7-8,13-14,18H
    ,3-6,9-12,15-16H2,1-2H3;
    GCGQNNSUCNJBSC-UHFFFAOYSA-N    		 O=C1N(c2ccc(cc2OC1)CCCCC3CCN(C)CC3)Cc4no
    c(c4)C; Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCC
    CC4CCN(CC4)C; CN1CCC(CCCCc2ccc3N(Cc4cc(C
    )on4)C(=O)COc3c2)CC1    		 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one
    28270
    M9N    		 1 C9 H11 Cl N2 O2 S2 InChI=1S/C9H11ClN2O2S2/c1
    -4-7(10)6-8(15-2-5(13)14)
    11-3-12-9(6)16-4/h8,11-12
    H,2-3H2,1H3,(H,13,14)/t8-
    /m0/s1;
    YXTHLXJCVDULSY-QMMMGPOBSA-N    		 Cc1sc2NCN[CH](SCC(O)=O)c2c1Cl; Cc1c(c2c(
    s1)NCN[C@H]2SCC(=O)O)Cl; Cc1sc2NCN[C@@H]
    (SCC(O)=O)c2c1Cl; Cc1c(c2c(s1)NCNC2SCC(=
    O)O)Cl    		 2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid
    28271
    M9P    		 0 C7 H16 F3 N4 O InChI=1S/C7H15F3N4O/c8-7(
    9,10)5(15)4(11)2-1-3-14-6
    (12)13/h4-5,15H,1-3,11H2,
    (H4,12,13,14)/p+1/t4-,5-/
    m0/s1;
    GFIZJALAYGNURK-WHFBIAKZSA-O    		 C(C[C@@H]([C@@H](C(F)(F)F)O)N)CNC(=[NH2+
    ])N; N[CH](CCCNC(N)=[NH2+])[CH](O)C(F)(F
    )F; C(CC(C(C(F)(F)F)O)N)CNC(=[NH2+])N; F
    C(F)(F)C(O)C(N)CCCNC(=[NH2+])\N; N[C@@H]
    (CCCNC(N)=[NH2+])[C@H](O)C(F)(F)F    		 amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium
    28272
    M9Q    		 1 C32 H46 O5 InChI=1S/C32H46O5/c1-5-37
    -30(36)14-16-32(17-18-32)
    29(35)13-8-21(2)26-11-12-
    27-23(7-6-15-31(26,27)4)9
    -10-24-19-25(33)20-28(34)
    22(24)3/h8-10,13-14,16,21
    ,25-29,33-35H,3,5-7,11-12
    ,15,17-20H2,1-2,4H3/b13-8
    +,16-14-,23-9+,24-10-/t21
    -,25-,26-,27+,28+,29-,31-
    /m1/s1;
    FUDAEUIGIJZUAY-MRFCKDSNSA-N    		 CCOC(=O)C=CC1(CC1)C(C=CC(C)C2CCC3C2(CCCC
    3=CC=C4CC(CC(C4=C)O)O)C)O; CCOC(=O)/C=C\
    C1(CC1)[C@@H](/C=C/[C@@H](C)[C@H]2CC[C@@
    H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H]
    (C4=C)O)O)C)O; CCOC(=O)C=CC1(CC1)[CH](O)
    C=C[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4
    C[CH](O)C[CH](O)C4=C; CCOC(=O)\C=C/C1(CC
    1)[C@H](O)\C=C\[C@@H](C)[C@H]2CC[C@H]3/C
    (CCC[C@]23C)=C/C=C\4C[C@@H](O)C[C@H](O)C
    \4=C    		 ethyl (~{Z})-3-[1-[(~{E},1~{R},4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-oxidanyl-pent-2-enyl]cyclopropyl]prop-2-enoate
    28273
    M9R
    ZINC000032946720    		 1 C25 H21 F4 N3 O3 InChI=1S/C25H21F4N3O3/c26
    -19-7-4-16(5-8-19)23(33)3
    0-21-14-17(24(34)35)6-9-2
    2(21)32-12-10-31(11-13-32
    )20-3-1-2-18(15-20)25(27,
    28)29/h1-9,14-15H,10-13H2
    ,(H,30,33)(H,34,35);
    HDYCTRBNLDVBEL-UHFFFAOYSA-N    		 c1cc(cc(c1)N2CCN(CC2)c3ccc(cc3NC(=O)c4cc
    c(cc4)F)C(=O)O)C(F)(F)F; OC(=O)c1ccc(N2C
    CN(CC2)c3cccc(c3)C(F)(F)F)c(NC(=O)c4ccc(
    F)cc4)c1    		 3-[(4-fluorophenyl)carbonylamino]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzoic acid
    28274
    M9S    		 3 C26 H34 N4 S InChI=1S/C26H34N4S/c1-2-1
    1-26(12-3-1,30-14-4-5-15-
    30)24-18-28-25(31-24)21-8
    -9-23-20(17-21)10-16-29(2
    3)19-22-7-6-13-27-22/h8-1
    0,16-18,22,27H,1-7,11-15,
    19H2/t22-/m0/s1;
    QJVRHGDUROHLPF-QFIPXVFZSA-N    		 C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5n(C[C@
    @H]6CCCN6)ccc5c4; N1(CCCC1)C2(CCCCC2)c6s
    c(c3cc5c(cc3)n(CC4CCCN4)cc5)nc6; c1cc2c(
    ccn2C[C@@H]3CCCN3)cc1c4ncc(s4)C5(CCCCC5)
    N6CCCC6; C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4c
    cc5n(C[CH]6CCCN6)ccc5c4; c1cc2c(ccn2CC3C
    CCN3)cc1c4ncc(s4)C5(CCCCC5)N6CCCC6    		 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole
    28275
    M9T
    CHEMBL4555040    		 2 C20 H25 N5 O3 InChI=1S/C20H25N5O3/c1-12
    -10-15(28-3)8-9-16(12)22-
    19-21-11-17-18(23-19)25(2
    0(27)24(17)2)13-4-6-14(26
    )7-5-13/h8-11,13-14,26H,4
    -7H2,1-3H3,(H,21,22,23)/t
    13-,14-;
    MFVOIPKDSOFMQO-HDJSIYSDSA-N    		 COc1ccc(Nc2ncc3N(C)C(=O)N([C@H]4CC[C@H](
    O)CC4)c3n2)c(C)c1; Cc1cc(ccc1Nc2ncc3c(n2
    )N(C(=O)N3C)C4CCC(CC4)O)OC; COc1ccc(Nc2n
    cc3N(C)C(=O)N([CH]4CC[CH](O)CC4)c3n2)c(C
    )c1    		 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one
    28276
    M9U    		 1 C15 H15 Cl N4 O2 InChI=1S/C15H15ClN4O2/c16
    -9-1-4-13-12(7-9)11(5-6-2
    2-13)14(21)18-15-19-17-8-
    20(15)10-2-3-10/h1,4,7-8,
    10-11H,2-3,5-6H2,(H,18,19
    ,21)/t11-/m0/s1;
    MMSFMHOFPDOWCH-NSHDSACASA-N    		 c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3nncn3C4CC4;
    Clc1ccc2OCC[CH](C(=O)Nc3nncn3C4CC4)c2c1;
    c1cc2c(cc1Cl)[C@H](CCO2)C(=O)Nc3nncn3C4
    CC4; Clc1ccc2OCC[C@H](C(=O)Nc3nncn3C4CC4
    )c2c1; Clc1ccc2OCCC(c2c1)C(=O)Nc1nncn1C1
    CC1    		 (4S)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    28277
    M9W    		 1 C11 H17 N4 O6 S InChI=1S/C11H16N4O6S/c1-1
    1(22(20)21,7-15-6-5-14(2)
    13-15)9(10(18)19)12-4-3-8
    (16)17/h3-6,9,12H,7H2,1-2
    H3,(H2-,16,17,18,19,20,21
    )/p+1/b4-3+/t9-,11-/m0/s1;
    VVXNTAXAJHAELU-UEVFTQGLSA-O    		 CC(Cn1cc[n+](n1)C)(C(C(=O)O)NC=CC(=O)O)S
    (=O)O; C[n+]1ccn(C[C](C)([CH](NC=CC(O)=O
    )C(O)=O)[S](O)=O)n1; C[n+]1ccn(C[C@@](C)
    ([C@@H](N\C=C\C(O)=O)C(O)=O)[S](O)=O)n1;
    C[C@](Cn1cc[n+](n1)C)([C@H](C(=O)O)N/C=
    C/C(=O)O)S(=O)O    		 Enmetazobactam derived trans-enamine adduct;
    (2S,3S)-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]-3-sulfino-butanoic acid
    28278
    M9X    		 2 C27 H39 N5 O7 InChI=1S/C27H39N5O7/c1-27
    (2,3)39-26(38)31-18-5-4-1
    2-32(25(18)37)20(13-15-6-
    7-15)23(35)30-19(14-16-10
    -11-28-22(16)34)21(33)24(
    36)29-17-8-9-17/h4-5,12,1
    5-17,19-21,33H,6-11,13-14
    H2,1-3H3,(H,28,34)(H,29,3
    6)(H,30,35)(H,31,38)/t16-
    ,19-,20-,21+/m0/s1;
    AQQKBKPJQNKDPI-LRGNLBRXSA-N    		 CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(
    =O)NC(CC3CCNC3=O)C(C(=O)NC4CC4)O; CC(C)(
    C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH]
    (C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4)C1=O;
    CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C(
    =O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O
    )NC4CC4)C1=O; CC(C)(C)OC(=O)NC1=CC=CN(C1
    =O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CC
    NC3=O)[C@H](C(=O)NC4CC4)O    		 tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate;
    tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate;
    MG-97 inhibitor (covalently bound to protein)
    28279
    M9Y    		 2 C33 H42 F3 N5 S InChI=1S/C33H42F3N5S/c34-
    33(35,36)24-38-16-6-7-28-
    30(32(14-2-1-3-15-32)41-1
    9-4-5-20-41)42-31(39-28)2
    7-8-9-29-26(23-27)13-22-4
    0(29)21-12-25-10-17-37-18
    -11-25/h8-9,13,22-23,25,3
    7-38H,1-5,10-12,14-21,24H
    2;
    RQISOXZUFXHDIM-UHFFFAOYSA-N    		 c1cc2c(ccn2CCC3CCNCC3)cc1c4nc(c(s4)C5(CC
    CCC5)N6CCCC6)C#CCNCC(F)(F)F; FC(F)(F)CNC
    C#Cc1c(sc(n1)c3cc2ccn(c2cc3)CCC4CCNCC4)C
    5(CCCCC5)N6CCCC6; FC(F)(F)CNCC#Cc1nc(sc1
    C2(CCCCC2)N3CCCC3)c4ccc5n(CCC6CCNCC6)ccc
    5c4    		 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine
    28280
    M9Z
    CHEMBL5092488    		 4 C24 H28 N8 O4 S InChI=1S/C24H28N8O4S/c1-3
    0(37(35,36)20-11-6-3-7-12
    -20)21-22(26-13-8-14-31-1
    7-19(15-25)28-29-31)32(24
    (34)27-23(21)33)16-18-9-4
    -2-5-10-18/h2-7,9-12,17,2
    6H,8,13-16,25H2,1H3,(H,27
    ,33,34);
    NGZWWWWROKKCNA-UHFFFAOYSA-N    		 CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)NCCCn3cc(
    nn3)CN)S(=O)(=O)c4ccccc4; CN(C1=C(NCCCn2
    cc(CN)nn2)N(Cc3ccccc3)C(=O)NC1=O)[S](=O)
    (=O)c4ccccc4    		 ~{N}-[6-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propylamino]-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
    28281
    MA
    CHEMBL590283
    ZINC000034702232    		 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-3(5)4
    (6)7-2/h3H,5H2,1-2H3/t3-/
    m0/s1;
    DWKPPFQULDPWHX-VKHMYHEASA-N    		 COC(=O)[C@H](C)N; CC(C(=O)OC)N; C[C@@H](
    C(=O)OC)N; O=C(OC)C(N)C; COC(=O)[CH](C)N    		 METHYL L-ALANINATE
    28282
    MA0
    ZINC000038425443    		 1 C13 H16 N O InChI=1S/C13H15NO/c1-3-8-
    14(2)13-7-5-10-4-6-11(15)
    9-12(10)13/h3-4,6,8-9,13H
    ,1,5,7H2,2H3/p+1/b14-8+/t
    13-/m1/s1;
    ORDHHPNCLHHGNQ-SJWLEHQBSA-O    		 Oc1ccc2c(c1)C([N+](=C\C=C)\C)CC2; C[N+](
    =CC=C)[CH]1CCc2ccc(O)cc12; C[N+](=C/C=C)
    \[C@@H]1CCc2ccc(O)cc12; C[N+](=CC=C)C1CC
    c2c1cc(cc2)O; C/[N+](=C\C=C)/[C@@H]1CCc2
    c1cc(cc2)O    		 (1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM
    28283
    MA1
    DB01870
    ZINC000005830079    		 2 C6 H12 O4 S2 InChI=1S/C6H12O4S2/c7-1-2
    -5(11)3(8)4(9)6(12)10-2/h
    2-9,11-12H,1H2/t2-,3-,4-,
    5-,6-/m1/s1;
    MUOMBPNNVXJUGT-QZABAPFNSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S)O
    )O)S)O; OC[CH]1O[CH](S)[CH](O)[CH](O)[CH
    ]1S; C(C1C(C(C(C(O1)S)O)O)S)O; OC[C@H]1O
    [C@H](S)[C@H](O)[C@@H](O)[C@@H]1S; OC1C(
    S)C(OC(S)C1O)CO    		 1,4-dithio-alpha-D-glucopyranose;
    1,4-dithio-alpha-D-glucose;
    1,4-dithio-D-glucose;
    1,4-dithio-glucose
    28284
    MA2
    DB02730
    ZINC000033821389    		 1 C7 H14 O5 S InChI=1S/C7H14O5S/c1-13-6
    -3(2-8)12-7(11)5(10)4(6)9
    /h3-11H,2H2,1H3/t3-,4-,5-
    ,6-,7+/m1/s1;
    UYUQSQYXZFSOEM-GKHCUFPYSA-N    		 CS[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)
    O)CO; CS[C@@H]1[C@@H](CO)O[C@H](O)[C@H](
    O)[C@H]1O; CS[CH]1[CH](CO)O[CH](O)[CH](O
    )[CH]1O; CSC1C(OC(C(C1O)O)O)CO; OC1C(SC)
    C(OC(O)C1O)CO    		 4-S-methyl-4-thio-alpha-D-glucopyranose;
    4-S-methyl-4-thio-alpha-D-glucose;
    4-S-methyl-4-thio-D-glucose;
    4-S-methyl-4-thio-glucose
    28285
    MA3
    DB03406
    ZINC000005888009    		 3 C7 H14 O5 S InChI=1S/C7H14O5S/c1-11-7
    -5(10)4(9)6(13)3(2-8)12-7
    /h3-10,13H,2H2,1H3/t3-,4-
    ,5-,6-,7+/m1/s1;
    PFROTWRHYMLGHR-GKHCUFPYSA-N    		 COC1C(C(C(C(O1)CO)S)O)O; CO[CH]1O[CH](CO
    )[CH](S)[CH](O)[CH]1O; CO[C@@H]1[C@@H]([
    C@H]([C@@H]([C@H](O1)CO)S)O)O; OC1C(O)C(
    S)C(OC1OC)CO; CO[C@H]1O[C@H](CO)[C@@H](S
    )[C@H](O)[C@H]1O    		 methyl 4-thio-alpha-D-glucopyranoside;
    O1-METHYL-4-DEOXY-4-THIO-ALPHA-D-GLUCOSE;
    methyl 4-thio-alpha-D-glucoside;
    methyl 4-thio-D-glucoside;
    methyl 4-thio-glucoside
    28286
    MA4
    DB03472
    ZINC000016051503    		 97 C24 H44 O11 InChI=1S/C24H44O11/c25-12
    -15-17(27)18(28)20(30)24(
    33-15)35-22-16(13-26)34-2
    3(21(31)19(22)29)32-11-7-
    2-1-4-8-14-9-5-3-6-10-14/
    h14-31H,1-13H2/t15-,16-,1
    7-,18+,19-,20-,21-,22-,23
    -,24-/m1/s1;
    WUCWJXGMSXTDAV-QKMCSOCLSA-N    		 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OC
    CCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH
    ]1O; O(CCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(
    O)C(O)C2O)C(O)C3O)CO; C1CCC(CC1)CCCCCCOC
    2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)
    O; C1CCC(CC1)CCCCCCO[C@H]2[C@@H]([C@H]([
    C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([
    C@@H]([C@H](O3)CO)O)O)O)O)O; OC[C@H]1O[C
    @H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCC
    CC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C
    @@H]1O    		 CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE
    28287
    MA5
    ZINC000058649445    		 12 C20 H36 O11 InChI=1S/C20H36O11/c21-8-
    11-13(23)14(24)16(26)20(2
    9-11)31-18-12(9-22)30-19(
    17(27)15(18)25)28-7-6-10-
    4-2-1-3-5-10/h10-27H,1-9H
    2/t11-,12-,13-,14+,15-,16
    -,17-,18-,19-,20-/m1/s1;
    RHXPDNGQJSXOMW-OIIXUNCGSA-N    		 C1CCC(CC1)CCOC2C(C(C(C(O2)CO)OC3C(C(C(C(
    O3)CO)O)O)O)O)O; C1CCC(CC1)CCO[C@H]2[C@@
    H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@
    H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O; O
    C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C
    @H](OCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H
    ](O)[C@@H]1O; OC[CH]1O[CH](O[CH]2[CH](O)
    [CH](O)[CH](OCCC3CCCCC3)O[CH]2CO)[CH](O)
    [CH](O)[CH]1O; O(CCC1CCCCC1)C3OC(C(OC2OC
    (CO)C(O)C(O)C2O)C(O)C3O)CO    		 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HYDROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETHYL)-2H-PY RAN-3,4,5-TRIOL;
    CYCLOHEXYLETHYL-BETA-D-MALTOSIDE
    28288
    MA6
    CHEMBL1234197    		 0 C12 H18 N5 O7 P InChI=1S/C12H18N5O7P/c1-1
    6(2)10-7-11(14-4-13-10)17
    (5-15-7)12-9(19)8(18)6(24
    -12)3-23-25(20,21)22/h4-6
    ,8-9,12,18-19H,3H2,1-2H3,
    (H2,20,21,22)/t6-,8-,9-,1
    2-/m1/s1;
    OWRDTHWSVNWFAZ-WOUKDFQISA-N    		 CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(
    O)=O)[CH](O)[CH]3O; CN(C)c1ncnc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@
    H]3O; CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)C
    OP(=O)(O)O)O)O; CN(C)c1ncnc2c1ncn2C1OC(C
    OP(=O)(O)O)C(O)C1O; CN(C)c1c2c(ncn1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O
    )O)O)O    		 6N-DIMETHYLADENOSINE-5'-MONOPHOSHATE
    28289
    MA7
    ZINC000058638649    		 0 C11 H17 N5 O6 P InChI=1S/C11H16N5O6P/c1-1
    5-4-14-11-9(10(15)12)13-5
    -16(11)8-2-6(17)7(22-8)3-
    21-23(18,19)20/h4-8,12,17
    H,2-3H2,1H3,(H2,18,19,20)
    /p+1/t6-,7+,8+/m0/s1;
    ZADFQQACHTYMIF-XLPZGREQSA-O    		 C[n+]1cnc2n(cnc2c1N)[C@H]3C[C@H](O)[C@@H
    ](CO[P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n2cn
    c1c(N)[n+](cnc12)C)CC3O; C[n+]1cnc2c(c1N
    )ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)
    O; C[n+]1cnc2n(cnc2c1N)[CH]3C[CH](O)[CH]
    (CO[P](O)(O)=O)O3; C[n+]1cnc2c(c1N)ncn2C
    3CC(C(O3)COP(=O)(O)O)O    		 1N-METHYLADENOSINE-5'-MONOPHOSPHATE
    28290
    MA8
    ZINC000100080304    		 1 C15 H28 N2 O11 S InChI=1S/C15H28N2O11S/c16
    -3(2-29)14(26)17-5-7(20)6
    (19)4(1-18)27-15(5)28-13-
    11(24)9(22)8(21)10(23)12(
    13)25/h3-13,15,18-25,29H,
    1-2,16H2,(H,17,26)/t3-,4+
    ,5+,6+,7+,8-,9-,10+,11+,1
    2+,13-,15+/m0/s1;
    ZGXSCMBZZVXWGF-BSEFFJTHSA-N    		 N[CH](CS)C(=O)N[CH]1[CH](O)[CH](O)[CH](C
    O)O[CH]1O[CH]2[CH](O)[CH](O)[CH](O)[CH](
    O)[CH]2O; O=C(NC2C(O)C(O)C(OC2OC1C(O)C(O
    )C(O)C(O)C1O)CO)C(N)CS; C(C1C(C(C(C(O1)O
    C2C(C(C(C(C2O)O)O)O)O)NC(=O)C(CS)N)O)O)O
    ; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O
    C2[C@@H]([C@@H](C([C@@H]([C@H]2O)O)O)O)O
    )NC(=O)[C@H](CS)N)O)O)O; N[C@@H](CS)C(=O
    )N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@
    @H]1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@
    H](O)[C@H]2O    		 (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside;
    (2S,3R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-(L-CYSTEINYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSIDE;
    (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucoside;
    (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-D-glucoside;
    (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-glucoside
    28291
    MA9
    CHEMBL1234200
    DB08164
    ZINC000014958825    		 1 C22 H21 F3 N4 O2 S InChI=1S/C22H21F3N4O2S/c1
    -32(30,31)14-4-2-3-13(7-1
    4)21-10-22(28-12-27-21)29
    -6-5-15(20(26)11-29)16-8-
    18(24)19(25)9-17(16)23/h2
    -4,7-10,12,15,20H,5-6,11,
    26H2,1H3/t15-,20+/m1/s1;
    GOBIXGZJSMAOFV-QRWLVFNGSA-N    		 CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CCC(C(C3
    )N)c4cc(c(cc4F)F)F; CS(=O)(=O)c1cccc(c1)
    c2cc(ncn2)N3CC[C@@H]([C@H](C3)N)c4cc(c(c
    c4F)F)F; C[S](=O)(=O)c1cccc(c1)c2cc(ncn2
    )N3CC[CH]([CH](N)C3)c4cc(F)c(F)cc4F; C[S
    ](=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[C@@H](
    [C@@H](N)C3)c4cc(F)c(F)cc4F; O=S(=O)(c1c
    ccc(c1)c2ncnc(c2)N4CCC(c3cc(F)c(F)cc3F)C
    (N)C4)C    		 (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-3-AMINE
    28292
    MAA
    CHEMBL1234201
    ZINC000000901468    		 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-3(5-2
    )4(6)7/h3,5H,1-2H3,(H,6,7
    )/t3-/m0/s1;
    GDFAOVXKHJXLEI-VKHMYHEASA-N    		 CN[C@@H](C)C(O)=O; O=C(O)C(NC)C; CN[CH](
    C)C(O)=O; CC(C(=O)O)NC; C[C@@H](C(=O)O)N
    C    		 N-methyl-L-alanine
    28293
    MAB    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)6(16)9(19)12(22-3)
    23-10-4(2-14)21-11(20)8(1
    8)7(10)17/h3-20H,1-2H2/t3
    -,4-,5-,6+,7-,8+,9+,10-,1
    1-,12+/m1/s1;
    GUBGYTABKSRVRQ-PZPXDAEZSA-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)CO
    )O)O)O)O; O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O
    )C(O)C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2
    O)O)O)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH
    ](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O
    )[CH]1O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O)
    [C@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@
    H](O)[C@@H]1O    		 MANNOBIOSE
    28294
    MAC
    DB02176    		 0 C2 H3 Hg O2 InChI=1S/C2H4O2.Hg/c1-2(3
    )4;/h1H3,(H,3,4);/q;+2/p-
    1;
    QWSOAYZXYZDDPB-UHFFFAOYSA-M    		 [Hg+]OC(=O)C; CC(=O)O[Hg+] MERCURY ACETATE ION
    28295
    MAD    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-1
    5-3-14-10-6(9(15)12)13-4-
    16(10)11-8(18)7(17)5(23-1
    1)2-22-24(19,20)21/h3-5,7
    -8,11-12,17-18H,2H2,1H3,(
    H2,19,20,21)/b12-9-/t5-,7
    -,8-,11-/m1/s1;
    BKBYKEWNXKDACS-JOLDIKRXSA-N    		 CN1C=Nc2n(cnc2C1=N)[C@@H]3O[C@H](CO[P](O
    )(O)=O)[C@@H](O)[C@H]3O; [H]/N=C\1/c2c(n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O
    )(O)O)O)O)N=CN1C; P(O)(=O)(OCC1OC(C(C1O)
    O)n2cnc3\C(=N)N(C)C=Nc23)O; CN1C=Nc2c(nc
    n2C3C(C(C(O3)COP(=O)(O)O)O)O)C1=N; CN1C=
    Nc2n(cnc2C1=N)[CH]3O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]3O    		 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE
    28296
    MAE
    CHEMBL539648
    DB04299
    ZINC000012358683    		 0 C4 H4 O4 InChI=1S/C4H4O4/c5-3(6)1-
    2-4(7)8/h1-2H,(H,5,6)(H,7
    ,8)/b2-1-;
    VZCYOOQTPOCHFL-UPHRSURJSA-N    		 OC(=O)\C=C/C(O)=O; C(=CC(=O)O)C(=O)O; C(
    =C/C(=O)O)/C(=O)O; O=C(O)\C=C/C(=O)O; OC
    (=O)C=CC(O)=O    		 MALEIC ACID
    28297
    MAF
    CHEMBL1234222
    DB04483
    ZINC000004544633    		 7 C6 H11 F O5 InChI=1S/C6H11FO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1H2/t2-,3+,4-,5-
    ,6-/m1/s1;
    ZCXUVYAZINUVJD-AIECOIEWSA-N    		 C(C1C(C(C(C(O1)O)F)O)O)O; OC[C@H]1O[C@H]
    (O)[C@@H](F)[C@@H](O)[C@@H]1O; C([C@@H]1
    [C@H]([C@@H]([C@@H]([C@H](O1)O)F)O)O)O;
    OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O; FC1
    C(O)C(O)C(OC1O)CO    		 2-deoxy-2-fluoro-alpha-D-mannopyranose;
    2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE;
    2-deoxy-2-fluoro-D-mannose;
    2-deoxy-2-fluoro-mannose
    28298
    MAG
    DB04426
    ZINC000005234411    		 17 C9 H17 N O6 InChI=1S/C9H17NO6/c1-4(12
    )10-6-8(14)7(13)5(3-11)16
    -9(6)15-2/h5-9,11,13-14H,
    3H2,1-2H3,(H,10,12)/t5-,6
    -,7-,8-,9-/m1/s1;
    ZEVOCXOZYFLVKN-JGKVKWKGSA-N    		 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)
    =O; CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)
    [C@H]1NC(C)=O; O=C(NC1C(O)C(O)C(OC1OC)CO
    )C; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C
    @H]1OC)CO)O)O; CC(=O)NC1C(C(C(OC1OC)CO)O
    )O    		 methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside;
    BETA-METHYL-N-ACETYL-D-GLUCOSAMINE;
    methyl 2-acetamido-2-deoxy-beta-D-glucoside;
    methyl 2-acetamido-2-deoxy-D-glucoside;
    methyl 2-acetamido-2-deoxy-glucoside
    28299
    MAH
    CHEMBL50444
    DB04377
    ZINC000000001669    		 18 C6 H10 O5 InChI=1S/C6H10O5/c1-6(11,
    2-4(7)8)3-5(9)10/h11H,2-3
    H2,1H3,(H,7,8)(H,9,10);
    NPOAOTPXWNWTSH-UHFFFAOYSA-N    		 CC(CC(=O)O)(CC(=O)O)O; CC(O)(CC(O)=O)CC(
    O)=O; O=C(O)CC(O)(C)CC(=O)O    		 3-HYDROXY-3-METHYL-GLUTARIC ACID
    28300
    MAI    		 0 C7 H18 N4 O InChI=1S/C7H18N4O/c1-5(12
    )6(8)3-2-4-11-7(9)10/h5-6
    ,12H,2-4,8H2,1H3,(H4,9,10
    ,11)/t5-,6+/m1/s1;
    SWSXAPDUHMOBQP-RITPCOANSA-N    		 C[CH](O)[CH](N)CCCNC(N)=N; C[C@@H](O)[C@
    @H](N)CCCNC(N)=N; C[C@H]([C@H](CCCNC(=N)
    N)N)O; [N@H]=C(NCCCC(N)C(O)C)N; CC(C(CCC
    NC(=N)N)N)O    		 DEOXO-METHYLARGININE
    28301
    MAJ
    CHEMBL364869
    DB08165
    ZINC000000394620    		 2 C9 H11 N O2 S InChI=1S/C9H11NO2S/c10-13
    (11,12)9-5-4-7-2-1-3-8(7)
    6-9/h4-6H,1-3H2,(H2,10,11
    ,12);
    XVQJTFMKKZBBSX-UHFFFAOYSA-N    		 c1cc2c(cc1S(=O)(=O)N)CCC2; O=S(=O)(c1ccc
    2c(c1)CCC2)N; N[S](=O)(=O)c1ccc2CCCc2c1    		 indane-5-sulfonamide
    28302
    MAK
    DB03589
    ZINC000001532759    		 7 C3 H2 O5 InChI=1S/C3H2O5/c4-1(2(5)
    6)3(7)8/h(H,5,6)(H,7,8);
    XEEVLJKYYUVTRC-UHFFFAOYSA-N    		 O=C(O)C(=O)C(=O)O; OC(=O)C(=O)C(O)=O; C(
    =O)(C(=O)O)C(=O)O    		 ALPHA-KETOMALONIC ACID
    28303
    MAL    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)6(16)9(19)12(22-3)
    23-10-4(2-14)21-11(20)8(1
    8)7(10)17/h3-20H,1-2H2/t3
    -,4-,5-,6+,7-,8-,9-,10-,1
    1+,12-/m1/s1;
    GUBGYTABKSRVRQ-ASMJPISFSA-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)CO
    )O)O)O)O; OC[C@H]1O[C@H](O[C@H]2[C@H](O)
    [C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@
    @H](O)[C@@H]1O; O(C1C(OC(O)C(O)C1O)CO)C2
    OC(C(O)C(O)C2O)CO; C(C1C(C(C(C(O1)OC2C(O
    C(C(C2O)O)O)CO)O)O)O)O; OC[CH]1O[CH](O[C
    H]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)
    [CH](O)[CH]1O    		 MALTOSE
    28304
    MAM    		 0 C7 H14 O6 InChI=1/C7H14O6/c1-12-7-6
    (11)5(10)4(9)3(2-8)13-7/h
    3-11H,2H2,1H3/t3-,4-,5+,6
    +,7+/m1/s1;
    HOVAGTYPODGVJG-VEIUFWFVBN    		 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    		 1-O-METHYL-ALPHA-D-MANNOSE
    28305
    MAN
    CHEMBL365590
    ZINC000003860903    		 4535 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3-,4+,5+,6+/m
    1/s1;
    WQZGKKKJIJFFOK-PQMKYFCFSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH]1O[CH](O
    )[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](O)
    [C@@H](O)[C@@H](O)[C@@H]1O; C([C@@H]1[C@
    H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O; OC1
    C(O)C(OC(O)C1O)CO    		 alpha-D-mannopyranose;
    alpha-D-mannose;
    D-mannose;
    mannose
    28306
    MAO
    CHEMBL461780    		 2 C13 H21 N7 O4 InChI=1S/C13H21N7O4/c1-19
    (2-3-23-15)4-7-9(21)10(22
    )13(24-7)20-6-18-8-11(14)
    16-5-17-12(8)20/h5-7,9-10
    ,13,21-22H,2-4,15H2,1H3,(
    H2,14,16,17)/t7-,9-,10-,1
    3-/m1/s1;
    PPIPUCUVJJZYEK-QYVSTXNMSA-N    		 CN(CCON)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O;
    C[N@@](CCON)C[C@@H]1[C@H]([C@H]([C@@H](O
    1)n2cnc3c2ncnc3N)O)O; CN(CCON)C[C@H]1O[C
    @H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; n
    2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(CCON)C)N;
    CN(CCON)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc
    3c(N)ncnc23    		 5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]ADENOSINE
    28307
    MAP    		 6 C10 H16 Mg N6 O12 P3 InChI=1S/C10H17N6O12P3.Mg
    .H/c11-8-5-9(13-2-12-8)16
    (3-14-5)10-7(18)6(17)4(27
    -10)1-26-31(24,25)28-30(2
    2,23)15-29(19,20)21;;/h2-
    4,6-7,10,17-18H,1H2,(H,24
    ,25)(H2,11,12,13)(H4,15,1
    9,20,21,22,23);;/q;+1;/p-
    1/t4-,6-,7-,10-;;/m1../s1;
    QTQJEIANUKJRTB-IDIVVRGQSA-M    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(O[Mg])O[P@](=O)(NP(=O
    )(O)O)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C
    (O3)COP(=O)(O[Mg])OP(=O)(NP(=O)(O)O)O)O)
    O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](=O
    )(O[Mg])O[P](O)(=O)N[P](O)(O)=O)[CH](O)[
    CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[
    P@@](=O)(O[Mg])O[P](O)(=O)N[P](O)(O)=O)[
    C@@H](O)[C@H]3O    		 MAGNESIUM-5'-ADENYLY-IMIDO-TRIPHOSPHATE
    28308
    MAQ
    DB01825    		 1 C9 H9 N3 O InChI=1S/C9H9N3O/c1-5-3-2
    -4-6-7(5)11-9(10)12-8(6)1
    3/h2-4H,1H3,(H3,10,11,12,
    13);
    NLLZAHIPYDRNRQ-UHFFFAOYSA-N    		 Cc1cccc2c1NC(=NC2=O)N; Cc1cccc2C(=O)N=C(
    N)Nc12; O=C2N=C(Nc1c2cccc1C)N    		 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE
    28309
    MAR
    ZINC000058639071    		 0 C33 H39 N O13 InChI=1S/C33H39NO13/c1-12
    -27(37)18(36)9-22(44-12)4
    7-32-13(2)45-21(8-17(32)3
    4)46-20-11-33(42,14(3)35)
    10-16-24(20)31(41)26-25(2
    9(16)39)28(38)15-6-5-7-19
    (43-4)23(15)30(26)40/h5-7
    ,12-13,17-18,20-22,27,32,
    36-37,39,41-42H,8-11,34H2
    ,1-4H3/t12-,13-,17-,18-,2
    0-,21-,22-,27-,32+,33-/m0
    /s1;
    QTGKDZKONUUXOU-NIGIIATCSA-N    		 C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@@H]2[
    C@@H](O[C@H](C[C@@H]2N)O[C@H]3C[C@@](Cc4
    c3c(c5c(c4O)C(=O)c6cccc(c6C5=O)OC)O)(C(=
    O)C)O)C)O)O; CC1C(C(CC(O1)OC2C(OC(CC2N)O
    C3CC(Cc4c3c(c5c(c4O)C(=O)c6cccc(c6C5=O)O
    C)O)(C(=O)C)O)C)O)O; COc1cccc2C(=O)c3c(O
    )c4C[C](O)(C[CH](O[CH]5C[CH](N)[CH](O[CH
    ]6C[CH](O)[CH](O)[CH](C)O6)[CH](C)O5)c4c
    (O)c3C(=O)c12)C(C)=O; O=C2c1c(O)c6c(c(O)
    c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC6OC5
    OC(C(OC4OC(C(O)C(O)C4)C)C(N)C5)C; COc1cc
    cc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C
    [C@H](N)[C@H](O[C@H]6C[C@H](O)[C@@H](O)[
    C@H](C)O6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(
    C)=O    		 4'-EPI-4'-(2-DEOXYFUCOSE)DAUNOMYCIN;
    MAR70;
    DAUNOMYCIN DERIVATIVE
    28310
    MAS
    CHEMBL1161203
    ZINC000004722957    		 0 C2 H7 N O3 S InChI=1S/C2H7NO3S/c1-3(2)
    7(4,5)6/h1-2H3,(H,4,5,6);
    YGNOYUCUPMACDT-UHFFFAOYSA-N    		 CN(C)S(=O)(=O)O; CN(C)[S](O)(=O)=O; O=S(
    =O)(O)N(C)C    		 dimethylsulfamic acid
    28311
    MAT
    ZINC000005963302    		 0 C9 H19 N O3 InChI=1S/C9H19NO3/c1-6(2)
    10-7-5-13-9(11)4-8(7)12-3
    /h6-11H,4-5H2,1-3H3/t7-,8
    -,9+/m0/s1;
    GSIBYRWDWAKORN-XHNCKOQMSA-N    		 CC(C)N[C@H]1CO[C@H](C[C@@H]1OC)O; O(C)C1
    C(NC(C)C)COC(O)C1; CO[C@H]1C[C@H](O)OC[C
    @@H]1NC(C)C; CC(C)NC1COC(CC1OC)O; CO[CH]
    1C[CH](O)OC[CH]1NC(C)C    		 2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentopyranose;
    2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-THREO-PENTOPYRANOSIDE;
    2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentose;
    2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-L-threo-pentose;
    2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-threo-pentose
    28312
    MAU
    CHEMBL3221419
    DB04124    		 4 C44 H62 N2 O12 InChI=1S/C44H62N2O12/c1-1
    0-12-14-22-32-43(6,7)39(5
    1)40(52)44(55,58-32)29(11
    -2)41(53)45-24-18-17-20-2
    7(4)37(56-9)28(5)38-36(50
    )35(49)31(57-38)21-16-13-
    15-19-26(3)34(48)33-30(47
    )23-25-46(8)42(33)54/h10,
    12-23,25,28-29,31-32,35-4
    0,47,49-52,55H,11,24H2,1-
    9H3,(H,45,53)/b12-10-,15-
    13+,18-17+,21-16+,22-14+,
    26-19+,27-20+/t28-,29-,31
    -,32+,35+,36+,37-,38+,39+
    ,40-,44-/m1/s1;
    NTAHMPNXQOYXSX-WKSONYIQSA-N    		 CC[CH](C(=O)NCC=CC=C(C)[CH](OC)[CH](C)[C
    H]1O[CH](C=CC=CC=C(C)C(=O)C2=C(O)C=CN(C)
    C2=O)[CH](O)[CH]1O)[C]3(O)O[CH](C=CC=CC)
    C(C)(C)[CH](O)[CH]3O; CC[C@H](C(=O)NC/C=
    C/C=C(C)/[C@@H](OC)[C@@H](C)[C@@H]1O[C@H
    ](/C=C/C=C/C=C(C)/C(=O)C2=C(O)C=CN(C)C2=
    O)[C@H](O)[C@@H]1O)[C@@]3(O)O[C@@H](\C=C
    \C=C/C)C(C)(C)[C@@H](O)[C@H]3O; O=C1N(C=
    CC(O)=C1C(=O)\C(=C\C=C\C=C\C2OC(C(O)C2O)
    C(C)C(OC)C(=C\C=C\CNC(=O)C(CC)C3(O)OC(\C
    =C\C=C/C)C(C(O)C3O)(C)C)\C)C)C; CCC(C(=O
    )NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C
    )C(=O)C2=C(C=CN(C2=O)C)O)O)O)OC)C3(C(C(C
    (C(O3)C=CC=CC)(C)C)O)O)O; CC[C@H](C(=O)N
    C\C=C\C=C(/C)\[C@H]([C@@H](C)[C@H]1[C@H]
    ([C@H]([C@H](O1)\C=C\C=C\C=C(/C)\C(=O)C2
    =C(C=CN(C2=O)C)O)O)O)OC)[C@@]3([C@@H]([C
    @@H](C([C@@H](O3)\C=C\C=C/C)(C)C)O)O)O    		 N-METHYL KIRROMYCIN;
    AURODOX;
    1-METHYLMOCIMYCIN;
    ANTIBIOTIC X-5108;
    GOLDINODOX;
    GOLDINOMYCIN
    28313
    MAV
    DB01982    		 28 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2-,3-,4-,6-/m0/s1;
    AEMOLEFTQBMNLQ-BYHBOUFCSA-N    		 [C@@H]1([C@@H]([C@H](O[C@@H]([C@H]1O)O)C
    (=O)O)O)O; C1(C(C(OC(C1O)O)C(=O)O)O)O; O
    [CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O;
    O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O
    )C(O)=O; O=C(O)C1OC(O)C(O)C(O)C1O    		 alpha-D-mannopyranuronic acid;
    alpha-D-mannuronic acid;
    D-mannuronic acid;
    mannuronic acid
    28314
    MAW
    DB02734    		 21 C6 H8 O6 InChI=1S/C6H8O6/c7-2-1-3(
    5(9)10)12-6(11)4(2)8/h1-2
    ,4,6-8,11H,(H,9,10)/t2-,4
    -,6+/m0/s1;
    IAKKJSVSFCTLRY-NVFHJIOMSA-N    		 C1=C(OC(C(C1O)O)O)C(=O)O; C1=C(O[C@H]([C
    @H]([C@H]1O)O)O)C(=O)O; O[CH]1OC(=C[CH](
    O)[CH]1O)C(O)=O; OC1C(O)C(O)C=C(O1)C(=O)
    O; O[C@@H]1OC(=C[C@H](O)[C@@H]1O)C(O)=O    		 4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid;
    4-deoxy-alpha-L-erythro-hex-4-enuronic acid;
    4-deoxy-L-erythro-hex-4-enuronic acid;
    4-deoxy-erythro-hex-4-enuronic acid
    28315
    MAX
    CHEMBL425148
    DB04200
    ZINC000001595957    		 1 C20 H22 O6 InChI=1S/C20H22O6/c1-24-1
    8-9-12(3-5-16(18)21)7-14-
    11-26-20(23)15(14)8-13-4-
    6-17(22)19(10-13)25-2/h3-
    6,9-10,14-15,21-22H,7-8,1
    1H2,1-2H3/t14-,15+/m0/s1;
    MATGKVZWFZHCLI-LSDHHAIUSA-N    		 O=C2OCC(Cc1cc(OC)c(O)cc1)C2Cc3ccc(O)c(OC
    )c3; COc1cc(C[CH]2COC(=O)[CH]2Cc3ccc(O)c
    (OC)c3)ccc1O; COc1cc(ccc1O)C[C@H]2COC(=O
    )[C@@H]2Cc3ccc(c(c3)OC)O; COc1cc(C[C@H]2
    COC(=O)[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O; CO
    c1cc(ccc1O)CC2COC(=O)C2Cc3ccc(c(c3)OC)O    		 MATAIRESINOL;
    ARTIGENIN CONGENER;
    DIBENZYLBUTYROLACTONE LIGNANOLIDE
    28316
    MAY
    DB02465
    ZINC000017654246    		 23 C21 H36 F O2 P InChI=1S/C21H36FO2P/c1-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18-19-20-21-25
    (22,23)24-2/h7-8,10-11,13
    -14,16-17H,3-6,9,12,15,18
    -21H2,1-2H3/b8-7-,11-10-,
    14-13-,17-16-/t25-/m0/s1;
    KWKZCGMJGHHOKJ-WTIHWRCNSA-N    		 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[P@](=O)
    (OC)F; CCCCCC=CCC=CCC=CCC=CCCCC[P](F)(=O
    )OC; CCCCCC=CCC=CCC=CCC=CCCCCP(=O)(OC)F;
    CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC[P@](F)
    (=O)OC; FP(=O)(OC)CCCC\C=C/C\C=C/C\C=C/C
    \C=C/CCCCC    		 METHYL ARACHIDONYL FLUOROPHOSPHONATE;
    MAFP
    28317
    MAZ
    ZINC000006392132    		 0 C8 H9 N O3 InChI=1S/C8H9NO3/c9-7-3-1
    -2-6(4-7)5-12-8(10)11/h1-
    4H,5,9H2,(H,10,11);
    CWAAZOLITXUAMV-UHFFFAOYSA-N    		 c1cc(cc(c1)N)COC(=O)O; Nc1cccc(COC(O)=O)
    c1; O=COCc1cc(N)ccc1    		 FORMIC ACID 3-AMINO-BENZYL ESTER;
    META-AMINO BENZYLOCARBONYL
    28318
    MB0    		 0 C18 H18 Cl2 N4 O InChI=1/C18H18Cl2N4O/c1-2
    3-7-5-18(6-8-23)11(9-21)1
    3-10-3-4-12(19)14(20)15(1
    0)24(2)16(13)17(25)22-18/
    h3-4,11H,5-8H2,1-2H3,(H,2
    2,25)/t11-/m1/s1/f/h22H;
    XGUIMGJMQKZRGM-DTZVMOFHDY    		 CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)ccc4
    c3[CH]2C#N; Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)
    NC4(C3C#N)CCN(CC4)C; Cn1c2c(ccc(c2Cl)Cl)
    c3c1C(=O)NC4([C@@H]3C#N)CCN(CC4)C; N#CC4
    c1c(n(c2c1ccc(Cl)c2Cl)C)C(=O)NC34CCN(C)C
    C3; CN1CCC2(CC1)NC(=O)c3n(C)c4c(Cl)c(Cl)
    ccc4c3[C@H]2C#N    		 (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
    28319
    MB1
    CHEMBL484510
    ZINC000003885125    		 1 C6 H5 Cl N2 O4 S InChI=1S/C6H5ClN2O4S/c7-5
    -2-1-4(9(10)11)3-6(5)14(8
    ,12)13/h1-3H,(H2,8,12,13);
    ZAJALNCZCSSGJC-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])S(=O)(=O)N)Cl; O=
    S(=O)(c1cc(ccc1Cl)[N+]([O-])=O)N; N[S](=
    O)(=O)c1cc(ccc1Cl)[N+]([O-])=O    		 2-chloro-5-nitrobenzenesulfonamide
    28320
    MB2
    CHEMBL3354129
    ZINC000098209165    		 1 C12 H11 F N4 O5 S2 InChI=1S/C12H11FN4O5S2/c1
    3-8-1-4-10(5-2-8)24(21,22
    )17-12(18)16-9-3-6-11(15-
    7-9)23(14,19)20/h1-7H,(H2
    ,14,19,20)(H2,16,17,18);
    IQSPZQMMEJIGTG-UHFFFAOYSA-N    		 O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(F)cc
    1)cc2)N; N[S](=O)(=O)c1ccc(NC(=O)N[S](=O
    )(=O)c2ccc(F)cc2)cn1; c1cc(ccc1F)S(=O)(=
    O)NC(=O)Nc2ccc(nc2)S(=O)(=O)N    		 5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
    28321
    MB3
    CHEMBL12543
    DB12521
    ZINC000003860621    		 15 C5 H9 N O InChI=1S/C5H9NO/c1-6-4-2-
    3-5(6)7/h2-4H2,1H3;
    SECXISVLQFMRJM-UHFFFAOYSA-N    		 CN1CCCC1=O; O=C1N(C)CCC1 1-methylpyrrolidin-2-one
    28322
    MB4
    CHEMBL3354127
    ZINC000098209166    		 1 C13 H14 N4 O5 S2 InChI=1S/C13H14N4O5S2/c1-
    9-4-2-3-5-11(9)24(21,22)1
    7-13(18)16-10-6-7-12(15-8
    -10)23(14,19)20/h2-8H,1H3
    ,(H2,14,19,20)(H2,16,17,1
    8);
    FSPCZTCUVKLQSU-UHFFFAOYSA-N    		 Cc1ccccc1[S](=O)(=O)NC(=O)Nc2ccc(nc2)[S]
    (N)(=O)=O; O=S(=O)(c2ncc(NC(=O)NS(=O)(=O
    )c1ccccc1C)cc2)N; Cc1ccccc1S(=O)(=O)NC(=
    O)Nc2ccc(nc2)S(=O)(=O)N    		 5-({[(2-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
    28323
    MB5
    CHEMBL461147
    ZINC000040860697    		 7 C21 H24 Cl N3 O InChI=1S/C21H24ClN3O/c1-1
    9(2)16-10-21-6-3-7-25(21)
    11-20(16,24-18(21)26)9-14
    -13-5-4-12(22)8-15(13)23-
    17(14)19/h4-5,8,16,23H,3,
    6-7,9-11H2,1-2H3,(H,24,26
    )/t16-,20+,21-/m0/s1;
    DXPVAKSJZFQGSS-DQLDELGASA-N    		 CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c6ccc(Cl)
    cc6[nH]c15)NC4=O; CC1(c2c(c3ccc(cc3[nH]2
    )Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5
    )C; CC1(c2c(c3ccc(cc3[nH]2)Cl)CC45C1CC6(
    CCCN6C4)C(=O)N5)C; CC1(C)[C@@H]2C[C@]34C
    CCN3C[C@@]2(Cc5c6ccc(Cl)cc6[nH]c15)NC4=O
    ; N2C(=O)C61CCCN1CC23C(C(c5c(C3)c4c(cc(c
    c4)Cl)n5)(C)C)C6    		 (5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one;
    malbrancheamide B
    28324
    MB6
    CHEMBL3354128
    ZINC000098209167    		 1 C12 H11 Cl N4 O5 S2 InChI=1S/C12H11ClN4O5S2/c
    13-8-1-4-10(5-2-8)24(21,2
    2)17-12(18)16-9-3-6-11(15
    -7-9)23(14,19)20/h1-7H,(H
    2,14,19,20)(H2,16,17,18);
    OBPYYKUIAZWAFC-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(NC(=O)N[S](=O)(=O)c2cc
    c(Cl)cc2)cn1; c1cc(ccc1S(=O)(=O)NC(=O)Nc
    2ccc(nc2)S(=O)(=O)N)Cl; O=S(=O)(c2ncc(NC
    (=O)NS(=O)(=O)c1ccc(Cl)cc1)cc2)N    		 5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
    28325
    MB7
    CHEMBL3099282
    ZINC000098209168    		 1 C13 H14 N4 O5 S2 InChI=1S/C13H14N4O5S2/c1-
    9-2-5-11(6-3-9)24(21,22)1
    7-13(18)16-10-4-7-12(15-8
    -10)23(14,19)20/h2-8H,1H3
    ,(H2,14,19,20)(H2,16,17,1
    8);
    PBRJWJGMKVRIRK-UHFFFAOYSA-N    		 O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(cc1)
    C)cc2)N; Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2
    ccc(nc2)[S](N)(=O)=O; Cc1ccc(cc1)S(=O)(=
    O)NC(=O)Nc2ccc(nc2)S(=O)(=O)N    		 5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
    28326
    MB8
    CHEMBL55941
    ZINC000000897447    		 2 C5 H8 O2 InChI=1S/C5H8O2/c1-3-4(2)
    5(6)7/h3H,1-2H3,(H,6,7)/b
    4-3-;
    UIERETOOQGIECD-ARJAWSKDSA-N    		 CC=C(C)C(O)=O; C\C=C(C)/C(O)=O; C/C=C(/C
    )\C(=O)O; CC=C(C)C(=O)O; O=C(O)\C(=C/C)C    		 (2Z)-2-methylbut-2-enoic acid
    28327
    MB9
    DB08166
    ZINC000024980601    		 1 C17 H17 Cl N4 O InChI=1S/C17H17ClN4O/c1-2
    2-13-8-10(18)2-3-11(13)14
    -12(9-19)17(4-6-20-7-5-17
    )21-16(23)15(14)22/h2-3,8
    ,12,20H,4-7H2,1H3,(H,21,2
    3)/t12-/m1/s1;
    LPFQFJAOMCGYCP-GFCCVEGCSA-N    		 Cn1c2cc(Cl)ccc2c3[CH](C#N)C4(CCNCC4)NC(=
    O)c13; Cn1c2cc(Cl)ccc2c3[C@@H](C#N)C4(CC
    NCC4)NC(=O)c13; Cn1c2cc(ccc2c3c1C(=O)NC4
    (C3C#N)CCNCC4)Cl; Cn1c2cc(ccc2c3c1C(=O)N
    C4([C@@H]3C#N)CCNCC4)Cl; Clc4ccc3c(n(c2C
    (=O)NC1(CCNCC1)C(C#N)c23)C)c4    		 (4R)-7-chloro-9-methyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile
    28328
    MBA    		 0 C5 H13 N InChI=1/C5H13N/c1-3-5(2)4
    -6/h5H,3-4,6H2,1-2H3/t5-/
    m0/s1;
    VJROPLWGFCORRM-YFKPBYRVBF    		 CCC(C)CN; CC[C@H](C)CN; CC[CH](C)CN; NCC
    (C)CC    		 2-METHYLBUTYLAMINE
    28329
    MBB
    ZINC000031976950    		 0 C28 H31 N7 InChI=1S/C28H31N7/c1-18-1
    5-20(33(2)3)6-8-22(18)28-
    30-23-9-5-19(16-25(23)32-
    28)27-29-24-10-7-21(17-26
    (24)31-27)35-13-11-34(4)1
    2-14-35/h5-10,15-17H,11-1
    4H2,1-4H3,(H,29,31)(H,30,
    32);
    ADKLMOJIJGHCCD-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c
    (nc5c4)c6ccc(cc6C)N(C)C; n2c(c1ccc(N(C)C
    )cc1C)nc3ccc(cc23)c5nc4cc(ccc4n5)N6CCN(C
    )CC6; Cc1cc(ccc1c2[nH]c3ccc(cc3n2)c4[nH]
    c5ccc(cc5n4)N6CCN(CC6)C)N(C)C    		 2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
    28330
    MBC
    CHEMBL62071    		 0 C19 H16 N6 O InChI=1S/C19H16N6O/c20-17
    (21)11-3-1-10(2-4-11)15-7
    -8-16(26-15)19-24-13-6-5-
    12(18(22)23)9-14(13)25-19
    /h1-9H,(H3,20,21)(H3,22,2
    3)(H,24,25);
    LXJNJISEUJIGFP-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc(cc1)c2ccc(o2)c3[nH]c4ccc(
    cc4n3)/C(=N\[H])/N)/N; NC(=N)c1ccc(cc1)c
    2oc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N; n2c1c(
    ccc(C(=[N@H])N)c1)nc2c3oc(cc3)c4ccc(C(=[
    N@H])N)cc4; [H]N=C(c1ccc(cc1)c2ccc(o2)c3
    [nH]c4ccc(cc4n3)C(=N[H])N)N    		 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-FURYL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE;
    DB 293
    28331
    MBD
    CHEMBL1173328
    DB03454
    ZINC000013512198    		 4 C7 H8 O2 InChI=1S/C7H8O2/c1-5-3-2-
    4-6(8)7(5)9/h2-4,8-9H,1H3;
    PGSWEKYNAOWQDF-UHFFFAOYSA-N    		 Cc1cccc(c1O)O; Cc1cccc(O)c1O; Oc1c(cccc1
    O)C    		 3-METHYLCATECHOL;
    3-METHYL-BENZENE-1,2-DIOL
    28332
    MBE
    CHEMBL4462691
    ZINC000005842327    		 4 C12 H15 N O8 InChI=1S/C12H15NO8/c14-5-
    8-9(15)10(16)11(17)12(21-
    8)20-7-3-1-6(2-4-7)13(18)
    19/h1-4,8-12,14-17H,5H2/t
    8-,9-,10+,11+,12-/m1/s1;
    IFBHRQDFSNCLOZ-LDMBFOFVSA-N    		 c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@H]
    ([C@@H]([C@H](O2)CO)O)O)O; OC[C@H]1O[C@@
    H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@@
    H](O)[C@@H]1O; c1cc(ccc1[N+](=O)[O-])OC2
    C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH](Oc2ccc
    (cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O    		 4-nitrophenyl beta-D-mannopyranoside;
    4-Nitrophenyl-beta-D-mannopyranoside;
    4-nitrophenyl beta-D-mannoside;
    4-nitrophenyl D-mannoside;
    4-nitrophenyl mannoside
    28333
    MBF
    CHEMBL1234222
    DB04483
    ZINC000004544633    		 1 C6 H11 F O5 InChI=1S/C6H11FO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1H2/t2-,3+,4-,5-
    ,6-/m1/s1;
    ZCXUVYAZINUVJD-AIECOIEWSA-N    		 C(C1C(C(C(C(O1)O)F)O)O)O; C([C@@H]1[C@H]
    ([C@@H]([C@@H]([C@@H](O1)O)F)O)O)O; OC[C
    H]1O[CH](O)[CH](F)[CH](O)[CH]1O; OC[C@H]
    1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O; F
    C1C(O)C(O)C(OC1O)CO    		 2-deoxy-2-fluoro-beta-D-mannopyranose;
    2-DEOXY-2-FLUORO-BETA-D-MANNOSE;
    2-deoxy-2-fluoro-D-mannose;
    2-deoxy-2-fluoro-mannose
    28334
    MBG
    CHEMBL442951
    DB04046
    ZINC000004096161    		 21 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-VOQCIKJUSA-N    		 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; CO[C@@H]1O[C@
    H](CO)[C@H](O)[C@H](O)[C@H]1O; COC1C(C(C
    (C(O1)CO)O)O)O    		 methyl beta-D-galactopyranoside;
    METHYL-BETA-GALACTOSE;
    methyl beta-D-galactoside;
    methyl D-galactoside;
    methyl galactoside
    28335
    MBH
    ZINC000263620787    		 0 C10 H15 N2 O2 InChI=1S/C10H14N2O2/c1-12
    (11,8-10(13)14)7-9-5-3-2-
    4-6-9/h2-6H,7-8,11H2,1H3/
    p+1/t12-/m1/s1;
    NDSXGEJMQJHFMW-GFCCVEGCSA-O    		 C[N+](Cc1ccccc1)(CC(=O)O)N; C[N+](N)(CC(
    O)=O)Cc1ccccc1; C[N@+](N)(CC(O)=O)Cc1ccc
    cc1; O=C(O)C[N+](N)(Cc1ccccc1)C; C[N@@+]
    (Cc1ccccc1)(CC(=O)O)N    		 (1R)-1-benzyl-1-(carboxymethyl)-1-methyldiazanium
    28336
    MBI    		 1 C25 H23 Br Cl N3 O3 InChI=1S/C25H23BrClN3O3/c
    1-16-2-8-20(27)15-23(16)3
    0-12-10-29(11-13-30)22-9-
    5-18(25(32)33)14-21(22)28
    -24(31)17-3-6-19(26)7-4-1
    7/h2-9,14-15H,10-13H2,1H3
    ,(H,28,31)(H,32,33);
    LCEHOBBNMWKUSG-UHFFFAOYSA-N    		 Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(cc3NC(=O)c4
    ccc(Br)cc4)C(O)=O; Cc1ccc(cc1N2CCN(CC2)c
    3ccc(cc3NC(=O)c4ccc(cc4)Br)C(=O)O)Cl    		 3-[(4-bromophenyl)carbonylamino]-4-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]benzoic acid
    28337
    MBK
    CHEMBL5093719    		 4 C22 H26 Br N5 O4 S InChI=1S/C22H26BrN5O4S/c1
    -27(33(31,32)18-7-3-2-4-8
    -18)19-20(25-14-6-5-13-24
    )28(22(30)26-21(19)29)15-
    16-9-11-17(23)12-10-16/h2
    -4,7-12,25H,5-6,13-15,24H
    2,1H3,(H,26,29,30);
    IAVMPVZGAIJJDC-UHFFFAOYSA-N    		 CN(C1=C(N(C(=O)NC1=O)Cc2ccc(cc2)Br)NCCCC
    N)S(=O)(=O)c3ccccc3; CN(C1=C(NCCCCN)N(Cc
    2ccc(Br)cc2)C(=O)NC1=O)[S](=O)(=O)c3cccc
    c3    		 ~{N}-[6-(4-azanylbutylamino)-1-[(4-bromophenyl)methyl]-2,4-bis(oxidanylidene)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
    28338
    MBL
    CHEMBL4803538
    ZINC000584905619    		 8 C14 H19 N3 InChI=1S/C14H19N3/c1-2-3-
    7-10-17-11-13(16-14(17)15
    )12-8-5-4-6-9-12/h4-6,8-9
    ,11H,2-3,7,10H2,1H3,(H2,1
    5,16);
    NTJHSIKKNQRLPN-UHFFFAOYSA-N    		 CCCCCn1cc(nc1N)c2ccccc2 1-pentyl-4-phenyl-imidazol-2-amine
    28339
    MBM
    CHEMBL567904
    ZINC000044460288    		 3 C28 H32 N6 O4 InChI=1S/C28H32N6O4/c1-19
    -15-21-16-22(9-10-24(21)3
    8-19)30-28(32-26(36)20-7-
    6-11-29-17-20)31-23-8-2-3
    -14-34(27(23)37)18-25(35)
    33-12-4-5-13-33/h6-7,9-11
    ,15-17,23H,2-5,8,12-14,18
    H2,1H3,(H2,30,31,32,36)/t
    23-/m0/s1;
    GNYXHJVKEWBHAI-QHCPKHFHSA-N    		 Cc1oc2ccc(cc2c1)N=C(N[C@H]3CCCCN(CC(=O)N
    4CCCC4)C3=O)NC(=O)c5cccnc5; O=C2N(CC(=O)
    N1CCCC1)CCCCC2N/C(=N\c4cc3c(oc(c3)C)cc4)
    NC(=O)c5cccnc5; Cc1cc2cc(ccc2o1)N=C(NC3C
    CCCN(C3=O)CC(=O)N4CCCC4)NC(=O)c5cccnc5;
    Cc1cc2cc(ccc2o1)/N=C(\N[C@H]3CCCCN(C3=O)
    CC(=O)N4CCCC4)/NC(=O)c5cccnc5; Cc1oc2ccc
    (cc2c1)N=C(N[CH]3CCCCN(CC(=O)N4CCCC4)C3=
    O)NC(=O)c5cccnc5    		 N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide
    28340
    MBN
    CHEMBL9113
    DB11558
    ZINC000000967534    		 20 C7 H8 InChI=1S/C7H8/c1-7-5-3-2-
    4-6-7/h2-6H,1H3;
    YXFVVABEGXRONW-UHFFFAOYSA-N    		 Cc1ccccc1; c1ccccc1C TOLUENE
    28341
    MBO
    DB03975    		 0 C7 H5 Hg O2 InChI=1S/C7H5O2.Hg/c8-7(9
    )6-4-2-1-3-5-6;/h2-5H,(H,
    8,9);;
    FVFZSVRSDNUCGG-UHFFFAOYSA-N    		 [Hg]c1ccc(C(=O)O)cc1; OC(=O)c1ccc([Hg])c
    c1; c1cc(ccc1C(=O)O)[Hg]    		 MERCURIBENZOIC ACID
    28342
    MBP
    CHEMBL272690
    DB03663
    ZINC000003814457    		 1 C10 H13 N5 O2 InChI=1S/C10H13N5O2/c1-5(
    2)6(16)3-17-9-7-8(13-4-12
    -7)14-10(11)15-9/h4-5H,3H
    2,1-2H3,(H3,11,12,13,14,1
    5);
    BEXUQVHWMLPYKY-UHFFFAOYSA-N    		 O=C(C(C)C)COc1nc(nc2ncnc12)N; CC(C)C(=O)
    COc1nc(N)nc2nc[nH]c12; CC(C)C(=O)COc1c2c
    (nc[nH]2)nc(n1)N    		 1-[(2-AMINO-6,9-DIHYDRO-1H-PURIN-6-YL)OXY]-3-METHYL-2-BUTANOL
    28343
    MBQ
    DB02537
    ZINC000103549492    		 0 C20 H22 N2 O6 InChI=1S/C20H22N2O6/c1-12
    -2-4-15(5-3-12)28-11-14(6
    -7-23)22-17-9-13(8-16(21)
    20(26)27)18(24)10-19(17)2
    5/h2-7,9-10,16,22,24-25H,
    8,11,21H2,1H3,(H,26,27)/b
    14-6+/t16-/m0/s1;
    FSNBWEOGSXUNGF-CQMBDMNQSA-N    		 O=C(O)C(N)Cc2c(O)cc(O)c(N\C(=C\C=O)COc1c
    cc(cc1)C)c2; Cc1ccc(cc1)OC/C(=C\C=O)/Nc2
    cc(c(cc2O)O)C[C@@H](C(=O)O)N; Cc1ccc(OCC
    (Nc2cc(C[CH](N)C(O)=O)c(O)cc2O)=CC=O)cc1
    ; Cc1ccc(OCC(/Nc2cc(C[C@H](N)C(O)=O)c(O)
    cc2O)=C\C=O)cc1; Cc1ccc(cc1)OCC(=CC=O)Nc
    2cc(c(cc2O)O)CC(C(=O)O)N    		 2-HYDROXY-5-({1-[(4-METHYLPHENOXY)METHYL]-3-OXOPROP-1-ENYL}AMINO)-L-TYROSINE
    28344
    MBR
    CHEMBL345248
    DB03054
    ZINC000008101061    		 57 C H Br3 InChI=1S/CHBr3/c2-1(3)4/h
    1H;
    DIKBFYAXUHHXCS-UHFFFAOYSA-N    		 C(Br)(Br)Br; BrC(Br)Br TRIBROMOMETHANE
    28345
    MBS
    DB04416
    ZINC000003581255    		 1 C20 H21 N O6 S InChI=1S/C20H21NO6S/c1-26
    -14-4-3-5-19(20(22)23)21-
    28(24,25)18-12-8-16(9-13-
    18)15-6-10-17(27-2)11-7-1
    5/h6-13,19,21H,5,14H2,1-2
    H3,(H,22,23)/t19-/m1/s1;
    QJKGJGURDPRKGW-LJQANCHMSA-N    		 COCC#CC[C@@H](N[S](=O)(=O)c1ccc(cc1)c2cc
    c(OC)cc2)C(O)=O; COCC#CC[CH](N[S](=O)(=O
    )c1ccc(cc1)c2ccc(OC)cc2)C(O)=O; COCC#CC[
    C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c2ccc(cc
    2)OC; COCC#CCC(C(=O)O)NS(=O)(=O)c1ccc(cc
    1)c2ccc(cc2)OC; O=C(O)C(NS(=O)(=O)c2ccc(
    c1ccc(OC)cc1)cc2)CC#CCOC    		 R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO-6-METHOXY-HEX-4-YNOIC ACID
    28346
    MBT
    CHEMBL191083
    DB08167
    ZINC000012414057    		 9 C16 H18 N3 S InChI=1S/C16H18N3S/c1-18(
    2)11-5-7-13-15(9-11)20-16
    -10-12(19(3)4)6-8-14(16)1
    7-13/h5-10H,1-4H3/q+1;
    RBTBFTRPCNLSDE-UHFFFAOYSA-N    		 CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C; [
    s+]1c3c(nc2c1cc(cc2)N(C)C)ccc(N(C)C)c3;
    CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C    		 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM;
    METHYLENE BLUE
    28347
    MBU
    CHEMBL5190717    		 2 C30 H31 F3 N6 O InChI=1S/C30H31F3N6O/c1-4
    -38-17-25(28(36-38)30(31,
    32)33)23-14-20(16-37-12-1
    0-34-19(37)3)15-24-22(23)
    8-11-39(29(24)40)27(21-5-
    6-21)26-13-18(2)7-9-35-26
    /h7,9-10,12-15,17,21,27H,
    4-6,8,11,16H2,1-3H3/t27-/
    m0/s1;
    URNMGEJXPZLHRK-MHZLTWQESA-N    		 CCn1cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[C
    H](C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F; CCn1
    cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[C@@H]
    (C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F; FC(F)(
    F)c1nn(CC)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(CC
    c21)C(c1cc(C)ccn1)C1CC1; CCn1cc(c(n1)C(F
    )(F)F)c2cc(cc3c2CCN(C3=O)C(c4cc(ccn4)C)C
    5CC5)Cn6ccnc6C; CCn1cc(c(n1)C(F)(F)F)c2c
    c(cc3c2CCN(C3=O)[C@H](c4cc(ccn4)C)C5CC5)
    Cn6ccnc6C    		 (5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
    28348
    MBV
    DB04363
    ZINC000103549499    		 1 C33 H38 N4 O6 InChI=1S/C33H38N4O6/c1-7-
    20-18(5)32(42)36-26(20)14
    -28-22(9-11-30(38)39)16(3
    )24(34-28)13-25-17(4)23(1
    0-12-31(40)41)29(35-25)15
    -27-21(8-2)19(6)33(43)37-
    27/h13-15,34H,7-12H2,1-6H
    3,(H,36,42)(H,37,43)(H,38
    ,39)(H,40,41)/b25-13-,26-
    14-,27-15-;
    OJKQMHYPQBCGFM-BMHFDQIVSA-N    		 CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)\C=C/3\C(
    =C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)CC)CCC(=O
    )O)C)C)CCC(=O)O)C; CCC1=C(C(=O)NC1=Cc2c(
    c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N
    4)C)CC)CCC(=O)O)C)C)CCC(=O)O)C; CCC1=C(C
    )C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(
    =O)C(=C4CC)C)C(=C3C)CCC(O)=O)c(C)c2CCC(O
    )=O; CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(
    C=C4NC(=O)C(=C4CC)C)C(=C3C)CCC(O)=O)c(C)
    c2CCC(O)=O    		 MESOBILIVERDIN IV ALPHA
    28349
    MBW
    CHEMBL4439259
    DB16834    		 2 C18 H20 N8 O2 InChI=1S/C18H20N8O2/c1-11
    -7-15-20-10-21-25(15)9-13
    (11)22-17-19-8-14-16(23-1
    7)26(18(27)24(14)2)12-3-5
    -28-6-4-12/h7-10,12H,3-6H
    2,1-2H3,(H,19,22,23);
    XISVSTPEXYIKJL-UHFFFAOYSA-N    		 Cc1cc2ncnn2cc1Nc3ncc4c(n3)N(C(=O)N4C)C5C
    COCC5; CN1C(=O)N(C2CCOCC2)c3nc(Nc4cn5ncn
    c5cc4C)ncc13    		 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
    28350
    MBX
    ZINC000299865115    		 1 C28 H34 N4 O3 S InChI=1S/C28H34N4O3S/c1-6
    -25(33)30-21-9-7-20(8-10-
    21)11-12-36-27-23(14-29)2
    2-13-28(4,5)34-17-24(22)2
    6(31-27)32-15-18(2)35-19(
    3)16-32/h6-10,18-19H,1,11
    -13,15-17H2,2-5H3,(H,30,3
    3)/t18-,19-/m0/s1;
    NFJHNJQFJCYWCB-OALUTQOASA-N    		 C[C@H]1CN(C[C@@H](O1)C)c2c3c(c(c(n2)SCCc
    4ccc(cc4)NC(=O)C=C)C#N)CC(OC3)(C)C; C[CH
    ]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)
    cc3)c(C#N)c4CC(C)(C)OCc24; C[C@H]1CN(C[C
    @H](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C
    #N)c4CC(C)(C)OCc24; CC1CN(CC(O1)C)c2c3c(
    c(c(n2)SCCc4ccc(cc4)NC(=O)C=C)C#N)CC(OC3
    )(C)C    		 ~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
    28351
    MBY
    CHEMBL1256031
    ZINC000064539570    		 5 C12 H15 N3 O4 S InChI=1S/C12H15N3O4S/c16-
    3-7-10(18)8(17)2-15(7)1-6
    -4-20-11-9(6)13-5-14-12(1
    1)19/h4-5,7-8,10,16-18H,1
    -3H2,(H,13,14,19)/t7-,8+,
    10-/m1/s1;
    UZJHCHSHAYEOTK-KHQFGBGNSA-N    		 OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2csc3c(O
    )ncnc23; c1c(c2c(s1)c(ncn2)O)CN3CC(C(C3C
    O)O)O; OC[CH]1[CH](O)[CH](O)CN1Cc2csc3c(
    O)ncnc23; c1c(c2c(s1)c(ncn2)O)CN3C[C@@H]
    ([C@@H]([C@H]3CO)O)O; n1c(O)c2scc(c2nc1)
    CN3C(CO)C(O)C(O)C3    		 (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-hydroxythieno[3,2-d]pyrimidin-7-yl)methyl]pyrrolidine-3,4-diol
    28352
    MBZ
    ZINC000058650380    		 0 C13 H17 N2 O6 P InChI=1S/C13H17N2O6P/c1-8
    -3-2-4-9-13(8)14-7-15(9)1
    2-5-10(16)11(21-12)6-20-2
    2(17,18)19/h2-4,7,10-12,1
    6H,5-6H2,1H3,(H2,17,18,19
    )/t10-,11+,12+/m0/s1;
    ZNNQATJVEJKFID-QJPTWQEYSA-N    		 Cc1cccc2c1ncn2[C@H]3C[C@@H]([C@H](O3)COP
    (=O)(O)O)O; Cc1cccc2c1ncn2C3CC(C(O3)COP(
    =O)(O)O)O; Cc1cccc2n(cnc12)[CH]3C[CH](O)
    [CH](CO[P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n
    2cnc1c(cccc12)C)CC3O; Cc1cccc2n(cnc12)[C
    @H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3    		 1-[2-DEOXYRIBOFURANOSYL]-4-METHYL-BENZOIMIDAZOLE-5'-MONOPHOSPHATE
    28353
    MC
    CHEMBL295703
    ZINC000029338282    		 1 C14 H16 N4 O5 InChI=1S/C14H16N4O5/c1-4-
    8(16)13(21)7-5(3-23-14(17
    )22)9-12(20)6(15)2-18(9)1
    0(7)11(4)19/h6,12,20H,2-3
    ,15-16H2,1H3,(H2,17,22)/t
    6-,12-/m0/s1;
    XNHZZRIKMUCTHU-QTTZVWFDSA-N    		 CC1=C(C(=O)c2c(c3n(c2C1=O)C[C@@H]([C@@H]
    3O)N)COC(=O)N)N; O=C1c2c(C(=O)C(N)=C1C)c
    (c3n2CC(N)C3O)COC(=O)N; CC1=C(C(=O)c2c(c
    3n(c2C1=O)CC(C3O)N)COC(=O)N)N; CC1=C(N)C
    (=O)c2c(COC(N)=O)c3[CH](O)[CH](N)Cn3c2C1
    =O; CC1=C(N)C(=O)c2c(COC(N)=O)c3[C@@H](O
    )[C@@H](N)Cn3c2C1=O    		 1,2-CIS-1-HYDROXY-2,7-DIAMINO-MITOSENE;
    CARBAMIC ACID 2,6-DIAMINO-1-HYDROXY-5-METHYL-4,7-DIOXO-2,3,4,7-TETRAHYDRO-1H-3A-AZA-CYCLOPENTA[A]INDEN-8-YLMETHYL ESTER
    28354
    MC0
    ZINC000008551219    		 1 C25 H40 N7 O19 P3 S InChI=1S/C25H40N7O19P3S/c
    1-12(23(37)38)24(39)55-7-
    6-27-14(33)4-5-28-21(36)1
    8(35)25(2,3)9-48-54(45,46
    )51-53(43,44)47-8-13-17(5
    0-52(40,41)42)16(34)22(49
    -13)32-11-31-15-19(26)29-
    10-30-20(15)32/h10-13,16-
    18,22,34-35H,4-9H2,1-3H3,
    (H,27,33)(H,28,36)(H,37,3
    8)(H,43,44)(H,45,46)(H2,2
    6,29,30)(H2,40,41,42)/t12
    -,13+,16+,17+,18-,22+/m0/
    s1;
    MZFOKIKEPGUZEN-IBNUZSNCSA-N    		 C[CH](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[CH](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23; c3n(C1OC(C(C1O)OP(O)(O)=O)COP(O)
    (=O)OP(O)(=O)OCC(C)(C)C(O)C(=O)NCCC(=O)N
    CCSC(=O)C(C)C(O)=O)c2ncnc(c2n3)N; CC(C(=
    O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=
    O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)O; C[C@@H](C(=O)O)C(=O)SC
    CNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O
    P(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2cnc3c2ncnc3N)O)OP(=O)(O)O)O; C[C@@H](C(
    O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(
    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)nc
    nc23    		 (S)-Methylmalonyl-Coenzyme A;
    (3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)
    28355
    MC1    		 0 C20 H25 N3 O9 S InChI=1S/C20H27N3O9S/c1-2
    0(2)14(18(27)28)23-16(33-
    20)13(19(29)32-8-9(21)17(
    25)26)22-15(24)12-10(30-3
    )6-5-7-11(12)31-4/h5-7,9,
    13-14,16,23H,8,21H2,1-4H3
    ,(H,22,24)(H,25,26)(H,27,
    28)/p-2/t9-,13-,14-,16+/m
    0/s1;
    GFYFFUGNPVBDAK-ZHBCMPEGSA-L    		 CC1(C(NC(S1)C(C(=O)OCC(C(=O)[O-])N)NC(=O
    )c2c(cccc2OC)OC)C(=O)[O-])C; CC1([C@@H](
    N[C@H](S1)[C@@H](C(=O)OC[C@@H](C(=O)[O-]
    )N)NC(=O)c2c(cccc2OC)OC)C(=O)[O-])C; COc
    1cccc(OC)c1C(=O)N[CH]([CH]2N[CH](C([O-])
    =O)C(C)(C)S2)C(=O)OC[CH](N)C([O-])=O; CO
    c1cccc(OC)c1C(=O)N[C@@H]([C@@H]2N[C@@H](
    C([O-])=O)C(C)(C)S2)C(=O)OC[C@H](N)C([O-
    ])=O; O=C(NC(C(=O)OCC(C([O-])=O)N)C1SC(C
    (N1)C([O-])=O)(C)C)c2c(OC)cccc2OC    		 METHICILLIN ACYL-SERINE
    28356
    MC2
    CHEMBL56252
    ZINC000027738213    		 2 C25 H30 N6 O2 InChI=1S/C25H30N6O2/c26-2
    1(15-17-7-2-1-3-8-17)23(3
    2)31-22(11-6-14-29-25(27)
    28)24(33)30-20-13-12-18-9
    -4-5-10-19(18)16-20/h1-5,
    7-10,12-13,16,21-22H,6,11
    ,14-15,26H2,(H,30,33)(H,3
    1,32)(H4,27,28,29)/t21-,2
    2-/m0/s1;
    ZNHUFUZDUQRKBB-VXKWHMMOSA-N    		 N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=
    N)C(=O)Nc2ccc3ccccc3c2; N[CH](Cc1ccccc1)
    C(=O)N[CH](CCCNC(N)=N)C(=O)Nc2ccc3ccccc3
    c2; [H]N=C(N)NCCCC(C(=O)Nc1ccc2ccccc2c1)
    NC(=O)C(Cc3ccccc3)N; [H]/N=C(\N)/NCCC[C@
    @H](C(=O)Nc1ccc2ccccc2c1)NC(=O)[C@H](Cc3
    ccccc3)N; O=C(NC(C(=O)Nc2ccc1c(cccc1)c2)
    CCCNC(=[N@H])N)C(N)Cc3ccccc3    		 N2-(L-PHENYLALANYL)-N1-(NAPHTHALENYL)-L-ARIGNINAMIDE
    28357
    MC3
    CHEMBL451503    		 0 C36 H72 N O8 P InChI=1S/C36H72NO8P/c1-6-
    8-10-12-14-16-18-20-22-24
    -26-28-35(38)42-32-34(33-
    44-46(40,41)43-31-30-37(3
    ,4)5)45-36(39)29-27-25-23
    -21-19-17-15-13-11-9-7-2/
    h34H,6-33H2,1-5H3/t34-/m1
    /s1;
    CITHEXJVPOWHKC-UUWRZZSWSA-N    		 O=C(OC(COP([O-])(=O)OCC[N+](C)(C)C)COC(=
    O)CCCCCCCCCCCCC)CCCCCCCCCCCCC; CCCCCCCCC
    CCCCC(=O)OC[CH](CO[P]([O-])(=O)OCC[N+](C
    )(C)C)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCC
    C(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C
    )C)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCCC(=
    O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)
    CCCCCCCCCCCCC; CCCCCCCCCCCCCC(=O)OC[C@H]
    (CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)C
    CCCCCCCCCCCC    		 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE
    28358
    MC4    		 4 C26 H41 N7 O18 P3 S InChI=1S/C26H42N7O18P3S/c
    1-13(14(2)34)25(39)55-8-7
    -28-16(35)5-6-29-23(38)20
    (37)26(3,4)10-48-54(45,46
    )51-53(43,44)47-9-15-19(5
    0-52(40,41)42)18(36)24(49
    -15)33-12-32-17-21(27)30-
    11-31-22(17)33/h11-12,15,
    18-20,24,36-37,39H,5-10H2
    ,1-4H3,(H,28,35)(H,29,38)
    (H,43,44)(H,45,46)(H2,27,
    30,31)(H2,40,41,42)/p-1/b
    25-13-/t15-,18-,19-,20+,2
    4-/m1/s1;
    HJBMSIYWKRMJGR-LURNCBTNSA-M    		 CC(=C([O-])SCCNC(=O)CCNC(=O)C(C(C)(C)COP
    (=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncn
    c3N)O)OP(=O)(O)O)O)C(=O)C; C/C(=C(\[O-])
    /SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)/
    C(=O)C; CC(=O)/C(C)=C(/[O-])SCCNC(=O)CCN
    C(=O)[C@H](O)C(C)(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)ncnc23; CC(=O)C(C)=C([O-
    ])SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O
    )(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]
    1O[P](O)(O)=O)n2cnc3c(N)ncnc23    		 2-METHYLACETOACETYL COA
    28359
    MC5
    ZINC000003633833    		 1 C21 H16 F N O3 S InChI=1S/C21H16FNO3S/c22-
    18-4-2-1-3-16(18)12-26-17
    -8-7-14-9-13(5-6-15(14)11
    -17)10-19-20(24)23-21(25)
    27-19/h1-9,11,19H,10,12H2
    ,(H,23,24,25)/t19-/m0/s1;
    PKWDZWYVIHVNKS-IBGZPJMESA-N    		 Fc1ccccc1COc2ccc3cc(C[CH]4SC(=O)NC4=O)cc
    c3c2; c1ccc(c(c1)COc2ccc3cc(ccc3c2)CC4C(
    =O)NC(=O)S4)F; Fc1ccccc1COc2ccc3cc(C[C@@
    H]4SC(=O)NC4=O)ccc3c2; Fc1ccccc1COc3ccc2
    cc(ccc2c3)CC4SC(=O)NC4=O; c1ccc(c(c1)COc
    2ccc3cc(ccc3c2)C[C@H]4C(=O)NC(=O)S4)F    		 (5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione;
    Netoglitazone
    28360
    MC8
    ZINC000263620626    		 0 C23 H28 N10 O13 S2 InChI=1S/C23H28N10O13S2/c
    1-23(2,19(40)41)45-30-16(
    13-9-47-20(24)28-13)18(39
    )27-10(7-34)4-26-21-31-48
    (43,46-44-21)33-22(42)32(
    6-11(36)8-35)17(29-33)12-
    3-14(37)15(38)5-25-12/h3,
    5,7,9-11,35-36,38,43H,4,6
    ,8H2,1-2H3,(H2,24,28)(H,2
    5,37)(H,26,31)(H,27,39)(H
    ,40,41)/b30-16-/t10-,11+/
    m0/s1;
    JVOPYPNERYUSGO-DXKYJFGHSA-N    		 CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(CN=
    C2NS(OO2)(N3C(=O)N(C(=N3)c4cc(c(cn4)O)O)
    CC(CO)O)O)C=O; CC(C)(C(=O)O)O/N=C(/c1csc
    (n1)N)\C(=O)N[C@@H](C/N=C\2/N[S@@](OO2)(
    N3C(=O)N(C(=N3)c4cc(c(cn4)O)O)C[C@H](CO)
    O)O)C=O; CC(C)(ON=C(C(=O)N[CH](CN=C1N[S]
    (O)(OO1)N2N=C(N(C[CH](O)CO)C2=O)c3cc(O)c
    (O)cn3)C=O)c4csc(N)n4)C(O)=O; O=C(O)C(O\
    N=C(\c1nc(sc1)N)C(=O)NC(C=O)C/N=C4\OOS(O
    )(N3N=C(c2ncc(O)c(O)c2)N(C3=O)CC(O)CO)N4
    )(C)C; CC(C)(O\N=C(/C(=O)N[C@@H](CN=C1N[
    S@@](O)(OO1)N2N=C(N(C[C@@H](O)CO)C2=O)c3
    cc(O)c(O)cn3)C=O)c4csc(N)n4)C(O)=O    		 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(1S)-2-{[(3R,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3-hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]amino}-1-formylethyl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid;
    MC-1
    28361
    MC9
    CHEMBL1200666
    DB02300
    ZINC000003921872    		 1 C27 H40 O3 InChI=1S/C27H40O3/c1-17(6
    -13-25(29)20-8-9-20)23-11
    -12-24-19(5-4-14-27(23,24
    )3)7-10-21-15-22(28)16-26
    (30)18(21)2/h6-7,10,13,17
    ,20,22-26,28-30H,2,4-5,8-
    9,11-12,14-16H2,1,3H3/b13
    -6+,19-7+,21-10-/t17-,22-
    ,23-,24+,25-,26+,27-/m1/s
    1;
    LWQQLNNNIPYSNX-UROSTWAQSA-N    		 C[C@H](\C=C\[C@@H](O)C1CC1)[C@H]2CC[C@H]
    3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](
    O)C4=C; C[C@H](\C=C\[C@H](C1CC1)O)[C@H]2
    CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C
    [C@@H](C4=C)O)O)C; CC(C=CC(C1CC1)O)C2CCC
    3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C; OC4C(=C
    )/C(=C\C=C2/CCCC3(C)C(C(/C=C/C(O)C1CC1)C
    )CCC23)CC(O)C4; C[CH](C=C[CH](O)C1CC1)[C
    H]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH
    ](O)C4=C    		 CALCIPOTRIOL;
    (1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA-5,7,10,22-TETRAENE-1,3,24-TRIOL;
    1-ALPHA,24S-(OH)2-22-ENE-26,27-DEHYDROVITAMIN D3
    28362
    MCA
    DB04045
    ZINC000008551337    		 23 C25 H40 N7 O19 P3 S InChI=1S/C25H40N7O19P3S/c
    1-12(23(37)38)24(39)55-7-
    6-27-14(33)4-5-28-21(36)1
    8(35)25(2,3)9-48-54(45,46
    )51-53(43,44)47-8-13-17(5
    0-52(40,41)42)16(34)22(49
    -13)32-11-31-15-19(26)29-
    10-30-20(15)32/h10-13,16-
    18,22,34-35H,4-9H2,1-3H3,
    (H,27,33)(H,28,36)(H,37,3
    8)(H,43,44)(H,45,46)(H2,2
    6,29,30)(H2,40,41,42)/t12
    -,13-,16-,17-,18+,22-/m1/
    s1;
    MZFOKIKEPGUZEN-AGCMQPJKSA-N    		 C[CH](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)[CH](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23; O=C(O)C(C(=O)SCCNC(=O)CCNC(=O)C(
    O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc
    1c(ncnc12)N)C(O)C3OP(=O)(O)O)C; C[C@H](C
    (O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)
    (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
    )ncnc23; C[C@H](C(=O)O)C(=O)SCCNC(=O)CCN
    C(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@](
    =O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2c
    nc3c2ncnc3N)O)OP(=O)(O)O)O; CC(C(=O)O)C(
    =O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O
    P(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP
    (=O)(O)O)O    		 METHYLMALONYL-COENZYME A
    28363
    MCB    		 0 C2 H4 O InChI=1/C2H4O/c1-2-3/h2H,
    1H3;
    IKHGUXGNUITLKF-UHFFFAOYAB    		 CC=O; O=CC METHYLENE CARBONYL GROUP
    28364
    MCD
    ZINC000195757938    		 3 C26 H42 N7 O19 P3 InChI=1S/C26H42N7O19P3/c1
    -13(25(39)40)14(34)5-4-7-
    28-16(35)6-8-29-23(38)20(
    37)26(2,3)10-49-55(46,47)
    52-54(44,45)48-9-15-19(51
    -53(41,42)43)18(36)24(50-
    15)33-12-32-17-21(27)30-1
    1-31-22(17)33/h11-13,15,1
    8-20,24,36-37H,4-10H2,1-3
    H3,(H,28,35)(H,29,38)(H,3
    9,40)(H,44,45)(H,46,47)(H
    2,27,30,31)(H2,41,42,43)/
    t13-,15+,18+,19+,20-,24+/
    m0/s1;
    NFOFXPNZJMTBQW-XSSXAYJJSA-N    		 O=C(O)C(C(=O)CCCNC(=O)CCNC(=O)C(O)C(C)(C
    )COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc1
    2)N)C(O)C3OP(=O)(O)O)C; C[C@H](C(O)=O)C(
    =O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(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)ncnc23;
    CC(C(=O)CCCNC(=O)CCNC(=O)C(C(C)(C)COP(=
    O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)O)C(=O)O; C[C@@H](C(=O)CC
    CNC(=O)CCNC(=O)[C@@H](C(C)(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)O)C(=
    O)O; C[CH](C(O)=O)C(=O)CCCNC(=O)CCNC(=O)
    [CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23    		 METHYLMALONYL(CARBADETHIA)-COENZYME A
    28365
    MCE    		 0 C2 H5 Cl InChI=1/C2H5Cl/c1-2-3/h2H
    2,1H3;
    HRYZWHHZPQKTII-UHFFFAOYAJ    		 CCCl; ClCC CHLOROETHYL GROUP
    28366
    MCF
    CHEMBL1234234
    ZINC000043171427    		 8 C12 H18 N4 O4 S InChI=1S/C12H18N4O4S/c1-2
    1-3-7-9(18)10(19)12(20-7)
    16-5-15-8-6(17)2-13-4-14-
    11(8)16/h4-7,9-10,12,17-1
    9H,2-3H2,1H3,(H,13,14)/t6
    -,7-,9-,10-,12-/m1/s1;
    QLPPCUVJNCMYFD-SANHVUMCSA-N    		 CSCC1C(C(C(O1)n2cnc3c2N=CNCC3O)O)O; CSC[
    C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=CN
    C[C@H]3O)O)O; CSC[CH]1O[CH]([CH](O)[CH]1
    O)n2cnc3[CH](O)CNC=Nc23; CSC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
    ; n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3O)CSC    		 (8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
    28367
    MCG
    CHEMBL257626
    DB04256
    ZINC000002559035    		 2 C10 H11 N O4 InChI=1S/C10H11NO4/c1-10(
    11,9(14)15)7-4-2-6(3-5-7)
    8(12)13/h2-5H,11H2,1H3,(H
    ,12,13)(H,14,15)/t10-/m0/
    s1;
    DNCAZYRLRMTVSF-JTQLQIEISA-N    		 C[C](N)(C(O)=O)c1ccc(cc1)C(O)=O; CC(c1cc
    c(cc1)C(=O)O)(C(=O)O)N; C[C@@](N)(C(O)=O
    )c1ccc(cc1)C(O)=O; O=C(O)C(N)(c1ccc(C(=O
    )O)cc1)C; C[C@](c1ccc(cc1)C(=O)O)(C(=O)O
    )N    		 (S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE;
    4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID
    28368
    MCH
    CHEMBL44618
    DB11387
    ZINC000008214524    		 3 C H Cl3 InChI=1S/CHCl3/c2-1(3)4/h
    1H;
    HEDRZPFGACZZDS-UHFFFAOYSA-N    		 C(Cl)(Cl)Cl; ClC(Cl)Cl trichloromethane;
    Chloroform CHCl3
    28369
    MCI
    DB02706
    ZINC000263620375    		 2 C19 H19 N5 O3 S2 InChI=1S/C19H19N5O3S2/c25
    -18(14(11-28)7-6-13-4-2-1
    -3-5-13)21-17(19(26)27)16
    -9-8-15(29-16)10-24-12-20
    -22-23-24/h1-5,8-9,12,14,
    28H,6-7,10-11H2,(H,26,27)
    /t14-/m1/s1;
    DUKDFMPUZRDWLT-CQSZACIVSA-N    		 c1ccc(cc1)CCC(CS)C(=O)N=C(c2ccc(s2)Cn3cn
    nn3)C(=O)O; OC(=O)C(=NC(=O)[C@@H](CS)CCc
    1ccccc1)c2sc(Cn3cnnn3)cc2; OC(=O)C(=NC(=
    O)[CH](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2;
    c1ccc(cc1)CC[C@H](CS)C(=O)N=C(c2ccc(s2)C
    n3cnnn3)C(=O)O; O=C(O)C(=N\C(=O)C(CCc1cc
    ccc1)CS)/c2sc(cc2)Cn3nnnc3    		 (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID;
    MERCAPTOCARBOXYLATE INHIBITOR
    28370
    MCJ
    ZINC000058638937    		 1 C30 H29 N3 O16 InChI=1S/C30H29N3O16/c34-
    10-16(31-25(41)13-4-1-7-1
    9(35)22(13)38)29(46)49-12
    -18(33-27(43)15-6-3-9-21(
    37)24(15)40)30(47)48-11-1
    7(28(44)45)32-26(42)14-5-
    2-8-20(36)23(14)39/h1-9,1
    6-18,34-40H,10-12H2,(H,31
    ,41)(H,32,42)(H,33,43)(H,
    44,45)/t16-,17+,18-/m0/s1;
    NTWRWGRCGVKQNS-KSZLIROESA-N    		 OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC
    (=O)c2cccc(O)c2O)C(=O)OC[CH](NC(=O)c3ccc
    c(O)c3O)C(O)=O; c1cc(c(c(c1)O)O)C(=O)NC(
    CO)C(=O)OCC(C(=O)OCC(C(=O)O)NC(=O)c2cccc
    (c2O)O)NC(=O)c3cccc(c3O)O; O=C(O)C(NC(=O
    )c1cccc(O)c1O)COC(=O)C(NC(=O)c2cccc(O)c2
    O)COC(=O)C(NC(=O)c3cccc(O)c3O)CO; c1cc(c
    (c(c1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](
    C(=O)OC[C@H](C(=O)O)NC(=O)c2cccc(c2O)O)N
    C(=O)c3cccc(c3O)O; OC[C@H](NC(=O)c1cccc(
    O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(
    =O)OC[C@@H](NC(=O)c3cccc(O)c3O)C(O)=O    		 N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-({N-[(2,3-dihydroxyphenyl)carbonyl]-L-seryl}oxy)propanoyl]-D-serine
    28371
    MCK
    ZINC000058638940    		 1 C23 H25 N3 O13 InChI=1S/C23H25N3O13/c24-
    12(7-27)22(36)38-9-14(26-
    20(33)11-4-2-6-16(29)18(1
    1)31)23(37)39-8-13(21(34)
    35)25-19(32)10-3-1-5-15(2
    8)17(10)30/h1-6,12-14,27-
    31H,7-9,24H2,(H,25,32)(H,
    26,33)(H,34,35)/t12-,13-,
    14-/m0/s1;
    AVZOYWMPRGKOPV-IHRRRGAJSA-N    		 N[CH](CO)C(=O)OC[CH](NC(=O)c1cccc(O)c1O)
    C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(O)=O; c
    1cc(c(c(c1)O)O)C(=O)NC(COC(=O)C(CO)N)C(=
    O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O; c1cc(c(
    c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@H](CO)N)
    C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O;
    O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(NC(
    =O)c2cccc(O)c2O)COC(=O)C(N)CO; N[C@@H](C
    O)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)O
    C[C@H](NC(=O)c2cccc(O)c2O)C(O)=O    		 N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-(L-seryloxy)propanoyl]-L-serine
    28372
    MCL    		 0 C9 H16 N2 O4 InChI=1S/C9H16N2O4/c1-6(8
    (12)13)11-5-3-2-4-7(10)9(
    14)15/h7H,2-5,10H2,1H3,(H
    ,12,13)(H,14,15)/b11-6+/t
    7-/m0/s1;
    JXBWDTJQFXOTMZ-KEXZDQNZSA-N    		 CC(=NCCCC[CH](N)C(O)=O)C(O)=O; CC(=NCCCC
    [C@H](N)C(O)=O)C(O)=O; C/C(=N\CCCC[C@@H]
    (C(=O)O)N)/C(=O)O; NC(CCCC\N=C(/C)C(O)=O
    )C(=O)O; CC(=NCCCCC(C(=O)O)N)C(=O)O    		 NZ-(1-CARBOXYETHYL)-LYSINE
    28373
    MCM
    CHEMBL270672
    DB08168
    ZINC000000057949    		 20 C10 H9 N O2 InChI=1S/C10H9NO2/c1-6-4-
    10(12)13-9-5-7(11)2-3-8(6
    )9/h2-5H,11H2,1H3;
    GLNDAGDHSLMOKX-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2c1ccc(c2)N; CC1=CC(=O)Oc2cc
    (N)ccc12; O=C2Oc1cc(ccc1C(=C2)C)N    		 7-AMINO-4-METHYL-CHROMEN-2-ONE;
    7-AMINO-4-METHYLCOUMARIN
    28374
    MCN
    ZINC000263620965    		 43 C19 H22 N8 O13 P2 S2 InChI=1S/C19H22N8O13P2S2/
    c20-7-1-2-27(19(31)22-7)1
    7-11(29)10(28)5(39-17)3-3
    6-41(32,33)40-42(34,35)37
    -4-6-12(43)13(44)8-16(38-
    6)24-14-9(23-8)15(30)26-1
    8(21)25-14/h1-2,5-6,10-11
    ,17,28-29,43-44H,3-4H2,(H
    ,32,33)(H,34,35)(H2,20,22
    ,31)(H3,21,24,25,26,30)/t
    5-,6-,10-,11-,17-/m1/s1;
    RBWYFPNWTRZKKZ-LOIMWUFNSA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)OCC3C(=C(c4c(nc5c(n4)c(nc(n5)N)O)
    O3)S)S)O)O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@
    H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3Oc4
    nc5nc(N)nc(O)c5nc4C(=C3S)S)[C@@H](O)[C@H
    ]2O; C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H
    ]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OC[
    C@@H]3C(=C(c4c(nc5c(n4)c(nc(n5)N)O)O3)S)
    S)O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]3Oc4nc5nc(N)nc(O
    )c5nc4C(=C3S)S)[CH](O)[CH]2O; O=P(O)(OCC
    1Oc2nc3nc(nc(O)c3nc2C(S)=C1S)N)OP(=O)(O)
    OCC5OC(N4C(=O)N=C(N)C=C4)C(O)C5O    		 PTERIN CYTOSINE DINUCLEOTIDE
    28375
    MCO
    CHEMBL434965
    ZINC000000020226    		 14 C9 H15 N O3 S InChI=1S/C9H15NO3S/c1-6(5
    -14)8(11)10-4-2-3-7(10)9(
    12)13/h6-7,14H,2-5H2,1H3,
    (H,12,13)/t6-,7-/m1/s1;
    FAKRSMQSSFJEIM-RNFRBKRXSA-N    		 O=C(O)C1N(C(=O)C(C)CS)CCC1; C[CH](CS)C(=
    O)N1CCC[CH]1C(O)=O; C[C@H](CS)C(=O)N1CCC
    [C@@H]1C(O)=O; CC(CS)C(=O)N1CCCC1C(=O)O;
    C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O    		 1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID
    28376
    MCP
    ZINC000006468261    		 0 C7 H13 N O2 InChI=1S/C7H13NO2/c1-5-2-
    3-8-6(4-5)7(9)10/h5-6,8H,
    2-4H2,1H3,(H,9,10)/t5-,6-
    /m1/s1;
    UQHCHLWYGMSPJC-PHDIDXHHSA-N    		 C[CH]1CCN[CH](C1)C(O)=O; C[C@@H]1CCN[C@H
    ](C1)C(=O)O; O=C(O)C1NCCC(C)C1; CC1CCNC(
    C1)C(=O)O; C[C@@H]1CCN[C@H](C1)C(O)=O    		 2-CARBOXY-4-METHYLPIPERIDINE
    28377
    MCQ
    ZINC000584905628    		 0 C18 H25 N3 O5 S2 InChI=1S/C18H25N3O5S2/c1-
    27-8-6-13(19)17-20-15(18(
    26)21(17)10-14(24)25)16(2
    8-9-7-22)11-2-4-12(23)5-3
    -11/h2-5,13,15-16,22-23H,
    6-10,19H2,1H3,(H,24,25)/t
    13-,15-,16+/m1/s1;
    UHNJBECKZOYAMH-BMFZPTHFSA-N    		 CSCCC(C1=NC(C(=O)N1CC(=O)O)[C@H](c2ccc(c
    c2)O)SCCO)N; CSCC[C@@H](N)C1=N[C@H]([C@@
    H](SCCO)c2ccc(O)cc2)C(=O)N1CC(O)=O; CSCC
    C(C1=NC(C(=O)N1CC(=O)O)C(c2ccc(cc2)O)SCC
    O)N; C(O)(=O)CN1C(C(N)CCSC)=NC(C1=O)C(c2
    ccc(O)cc2)SCCO; CSCC[CH](N)C1=N[CH]([CH]
    (SCCO)c2ccc(O)cc2)C(=O)N1CC(O)=O    		 {(4S)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(S)-[(2-hydroxyethyl)sulfanyl](4-hydroxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
    28378
    MCR
    CHEMBL116455
    DB15429
    ZINC000004658574    		 4 C2 H4 O2 S InChI=1S/C2H4O2S/c3-2(4)1
    -5/h5H,1H2,(H,3,4);
    CWERGRDVMFNCDR-UHFFFAOYSA-N    		 C(C(=O)O)S; O=C(O)CS; OC(=O)CS SULFANYLACETIC ACID;
    MERCAPTOACETIC ACID
    28379
    MCS
    ZINC000058638942    		 0 C6 H9 N O5 S InChI=1S/C6H9NO5S/c7-3(6(
    11)12)2-13-5(10)1-4(8)9/h
    3H,1-2,7H2,(H,8,9)(H,11,1
    2)/t3-/m0/s1;
    SAKROQSNEZIDKV-VKHMYHEASA-N    		 N[C@@H](CSC(=O)CC(O)=O)C(O)=O; C([C@@H](
    C(=O)O)N)SC(=O)CC(=O)O; O=C(O)C(N)CSC(=O
    )CC(=O)O; C(C(C(=O)O)N)SC(=O)CC(=O)O; N[
    CH](CSC(=O)CC(O)=O)C(O)=O    		 MALONYL CYSTEINE
    28380
    MCT
    CHEMBL158766
    DB04120
    ZINC000013512210    		 20 C7 H8 O2 InChI=1S/C7H8O2/c1-5-2-3-
    6(8)7(9)4-5/h2-4,8-9H,1H3;
    ZBCATMYQYDCTIZ-UHFFFAOYSA-N    		 Cc1ccc(c(c1)O)O; Oc1ccc(cc1O)C; Cc1ccc(O
    )c(O)c1    		 4-METHYLCATECHOL;
    4-METHYL-1,2-BENZENEDIOL
    28381
    MCU
    ZINC000077303174    		 1 C8 H14 O7 InChI=1S/C8H14O7/c1-13-5-
    3(9)4(10)7(11)15-6(5)8(12
    )14-2/h3-7,9-11H,1-2H3/t3
    -,4-,5+,6+,7-/m1/s1;
    MKGHDZIEKZPBCZ-ULQPCXBYSA-N    		 O=C(OC)C1OC(O)C(O)C(O)C1OC; CO[C@H]1[C@H
    ](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)OC; CO
    [CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(=O)OC;
    CO[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=
    O)OC)O)O)O; COC1C(C(C(OC1C(=O)OC)O)O)O    		 methyl 4-O-methyl-beta-D-glucopyranuronate;
    methyl (2S,3S,4R,5R,6R)-3-methoxy-4,5,6-tris(oxidanyl)oxane-2-carboxylate
    28382
    MCV
    CHEMBL107023
    ZINC000005889010    		 4 C16 H18 N4 O2 S InChI=1S/C16H18N4O2S/c1-2
    1-11-5-6-12(22-2)9(7-11)3
    -4-10-8-23-15-13(10)14(17
    )19-16(18)20-15/h5-8H,3-4
    H2,1-2H3,(H4,17,18,19,20);
    XJFDLPAAAIBWID-UHFFFAOYSA-N    		 COc1ccc(c(c1)CCc2csc3c2c(nc(n3)N)N)OC; C
    Oc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1; n1
    c(c2c(nc1N)scc2CCc3cc(OC)ccc3OC)N    		 5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine
    28383
    MCW
    CHEMBL430845
    ZINC000001603220    		 0 C7 H6 O3 InChI=1S/C7H6O3/c1-10-7-4
    -5(8)2-3-6(7)9/h2-4H,1H3;
    ZJKWJHONFFKJHG-UHFFFAOYSA-N    		 COC1=CC(=O)C=CC1=O; O=C1C=CC(=O)C=C1OC 2-methoxycyclohexa-2,5-diene-1,4-dione
    28384
    MCX
    ZINC000060392889    		 1 C30 H51 N5 O5 InChI=1S/C30H51N5O5/c1-28
    (2,3)23(33-27(40)34-30(6)
    13-8-7-9-14-30)26(39)35-1
    6-18-20(29(18,4)5)21(35)2
    5(38)32-19(22(36)24(31)37
    )15-17-11-10-12-17/h17-23
    ,36H,7-16H2,1-6H3,(H2,31,
    37)(H,32,38)(H2,33,34,40)
    /t18-,19-,20-,21-,22+,23+
    /m0/s1;
    WDNKLUIQDGESNW-CSCWZEDUSA-N    		 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3
    (CCCCC3)C)C(=O)NC(CC4CCC4)C(C(=O)N)O)C;
    CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)NC3(CCCCC3)C)C(=O)N[C@@H](
    CC4CCC4)[C@H](C(=O)N)O)C; CC(C)(C)[CH](N
    C(=O)NC1(C)CCCCC1)C(=O)N2C[CH]3[CH]([CH]
    2C(=O)N[CH](CC4CCC4)[CH](O)C(N)=O)C3(C)C
    ; CC(C)(C)[C@H](NC(=O)NC1(C)CCCCC1)C(=O)
    N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](CC4CC
    C4)[C@@H](O)C(N)=O)C3(C)C; O=C(N3C(C(=O)
    NC(CC1CCC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC
    (=O)NC4(C)CCCCC4)C(C)(C)C    		 (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide;
    Boceprevir derivative, bound form
    28385
    MCY
    CHEMBL1234242
    ZINC000001303441    		 2 C10 H15 N3 O4 InChI=1S/C10H15N3O4/c1-5-
    3-13(10(16)12-9(5)11)8-2-
    6(15)7(4-14)17-8/h3,6-8,1
    4-15H,2,4H2,1H3,(H2,11,12
    ,16)/t6-,7+,8+/m0/s1;
    LUCHPKXVUGJYGU-XLPZGREQSA-N    		 CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)
    N=C1N; CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([
    C@H](O2)CO)O; O=C1N=C(N)C(=CN1C2OC(C(O)C
    2)CO)C; CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O
    ; CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)N=
    C1N    		 5-METHYL-2'-DEOXYCYTIDINE
    28386
    MCZ
    CHEMBL333950
    ZINC000004474617    		 1 C26 H42 O4 InChI=1S/C26H42O4/c1-17-2
    0(15-21(27)16-24(17)28)9-
    8-19-7-6-12-26(5)22(10-11
    -23(19)26)18(2)30-14-13-2
    5(3,4)29/h8-9,18,21-24,27
    -29H,1,6-7,10-16H2,2-5H3/
    b19-8+,20-9-/t18-,21+,22+
    ,23-,24-,26+/m0/s1;
    DTXXSJZBSTYZKE-ZDQKKZTESA-N    		 C[CH](OCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12
    C)=CC=C3C[CH](O)C[CH](O)C3=C; OC3C(=C)\C
    (=C/C=C1\CCCC2(C)C(C(OCCC(O)(C)C)C)CCC12
    )CC(O)C3; CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C
    3=C)O)O)C)OCCC(C)(C)O; C[C@@H]([C@H]1CC[
    C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@
    @H](C3=C)O)O)C)OCCC(C)(C)O; C[C@H](OCCC(
    C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=
    C3/C[C@@H](O)C[C@H](O)C3=C    		 (1S,3R,5Z,7E,14beta,17alpha,20S)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol;
    Maxacalcitol
    28387
    MD0    		 1 C6 H14 N2 O2 InChI=1S/C6H14N2O2/c1-4(2
    -3-7)5(8)6(9)10/h4-5H,2-3
    ,7-8H2,1H3,(H,9,10)/t4-,5
    -/m1/s1;
    HYUPFEBCCJWDJX-RFZPGFLSSA-N    		 C[CH](CCN)[CH](N)C(O)=O; C[C@H](CCN)[C@@
    H](N)C(O)=O; CC(CCN)C(C(=O)O)N; C[C@H](C
    CN)[C@H](C(=O)O)N; O=C(O)C(N)C(CCN)C    		 5-amino-D-isoleucine
    28388
    MD1
    ZINC000195826882    		 47 C20 H26 N10 O13 P2 S2 InChI=1S/C20H26N10O13P2S2
    /c21-19-26-14-8(16(34)28-
    19)25-5(1-23-14)12(46)13(
    47)6(31)2-40-44(36,37)43-
    45(38,39)41-3-7-10(32)11(
    33)18(42-7)30-4-24-9-15(3
    0)27-20(22)29-17(9)35/h1,
    4-7,10-11,18,25,31-33,46-
    47H,2-3H2,(H,36,37)(H,38,
    39)(H3,21,26,28,34)(H3,22
    ,27,29,35)/b13-12-/t5-,6-
    ,7-,10-,11-,18-/m1/s1;
    IRGDLSAXQOKWLX-XHEYTWMPSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@](=O)(O)O[P@](=O)(O)OC[C@H](/C(=C(\[C
    @H]4C=NC5=C(N4)C(=O)NC(=N5)N)/S)/S)O)O)O
    )N=C(NC2=O)N; O=C2NC(=NC=1N=CC(NC=12)C(/
    S)=C(/S)C(O)COP(=O)(O)OP(=O)(O)OCC5OC(n4
    cnc3c4N=C(N)NC3=O)C(O)C5O)N; NC1=NC2=C(N
    [CH](C=N2)C(S)=C(S)[CH](O)CO[P](O)(=O)O[
    P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cn
    c5C(=O)NC(=Nc45)N)C(=O)N1; NC1=NC2=C(N[C
    @H](C=N2)C(\S)=C(S)/[C@H](O)CO[P](O)(=O)
    O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]
    3O)n4cnc5C(=O)NC(=Nc45)N)C(=O)N1; c1nc2c
    (n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(=
    C(C4C=NC5=C(N4)C(=O)NC(=N5)N)S)S)O)O)O)N
    =C(NC2=O)N    		 PHOSPHORIC ACID 4-(2-AMINO-4-OXO-3,4,5,6,-TETRAHYDRO-PTERIDIN-6-YL)-2-HYDROXY-3,4-DIMERCAPTO-BUT-3-EN-YL ESTER GUANYLATE ESTER
    28389
    MD2
    CHEMBL417844
    DB04188
    ZINC000003874176    		 4 C12 H20 N2 InChI=1S/C12H20N2/c1-3-5-
    9-13-11-7-8-12-14-10-6-4-
    2/h5-6,13-14H,1-2,7-12H2;
    IKSQCMLJDHRWOA-UHFFFAOYSA-N    		 C(=C\CNCCCCNC/C=C=C)=C; C=C=CCNCCCCNCC=C
    =C; [CH2]=[C]=[CH]CNCCCCNC[CH]=[C]=[CH2]    		 N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE;
    MDL72527
    28390
    MD3
    CHEMBL2030872
    ZINC000084669901    		 1 C16 H15 N O5 S InChI=1S/C16H15NO5S/c18-1
    4(16(21)22)17-13(15(19)20
    )9-23-8-10-5-6-11-3-1-2-4
    -12(11)7-10/h1-7,13H,8-9H
    2,(H,17,18)(H,19,20)(H,21
    ,22)/t13-/m0/s1;
    TUTBXYUXRIILSH-ZDUSSCGKSA-N    		 OC(=O)[C@H](CSCc1ccc2ccccc2c1)NC(=O)C(O)
    =O; O=C(O)C(=O)NC(C(=O)O)CSCc2ccc1c(cccc
    1)c2; c1ccc2cc(ccc2c1)CSC[C@@H](C(=O)O)N
    C(=O)C(=O)O; OC(=O)[CH](CSCc1ccc2ccccc2c
    1)NC(=O)C(O)=O; c1ccc2cc(ccc2c1)CSCC(C(=
    O)O)NC(=O)C(=O)O    		 N-(carboxycarbonyl)-S-(naphthalen-2-ylmethyl)-L-cysteine
    28391
    MD4
    ZINC000263620566    		 4 C16 H22 N5 InChI=1S/C16H22N5/c1-21(2
    )14-3-4-15(21)10-13(9-14)
    20-11-16(18-19-20)12-5-7-
    17-8-6-12/h5-8,11,13-15H,
    3-4,9-10H2,1-2H3/q+1/t13-
    ,14-,15+;
    IRDLJZVYUZKXLE-QKDCVEJESA-N    		 C[N+]1([C@@H]2CC[C@H]1CC(C2)n3cc(nn3)c4c
    cncc4)C; n1nn(cc1c2ccncc2)C4CC3CCC([N+]3
    (C)C)C4; C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)n
    3cc(nn3)c4ccncc4; C[N+]1(C)[CH]2CC[CH]1C
    C(C2)n3cc(nn3)c4ccncc4; C[N+]1(C2CCC1CC(
    C2)n3cc(nn3)c4ccncc4)C    		 (3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane
    28392
    MD5
    CHEMBL2030869
    ZINC000084653793    		 1 C12 H12 N2 O7 S InChI=1S/C12H12N2O7S/c15-
    10(12(18)19)13-9(11(16)17
    )6-22-5-7-2-1-3-8(4-7)14(
    20)21/h1-4,9H,5-6H2,(H,13
    ,15)(H,16,17)(H,18,19)/t9
    -/m0/s1;
    OBSYIMVMIJBTMQ-VIFPVBQESA-N    		 OC(=O)[CH](CSCc1cccc(c1)[N+]([O-])=O)NC(
    =O)C(O)=O; c1cc(cc(c1)[N+](=O)[O-])CSC[C
    @@H](C(=O)O)NC(=O)C(=O)O; c1cc(cc(c1)[N+
    ](=O)[O-])CSCC(C(=O)O)NC(=O)C(=O)O; O=[N
    +]([O-])c1cc(ccc1)CSCC(C(=O)O)NC(=O)C(=O
    )O; OC(=O)[C@H](CSCc1cccc(c1)[N+]([O-])=
    O)NC(=O)C(O)=O    		 N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine
    28393
    MD6
    CHEMBL1256568
    ZINC000033978615    		 2 C8 H8 N2 O4 InChI=1S/C8H8N2O4/c11-5-2
    -1-3-9-7(5)8(14)10-4-6(12
    )13/h1-3,11H,4H2,(H,10,14
    )(H,12,13);
    IZQMRNMMPSNPJM-UHFFFAOYSA-N    		 OC(=O)CNC(=O)c1ncccc1O; O=C(c1ncccc1O)NC
    C(=O)O; c1cc(c(nc1)C(=O)NCC(=O)O)O    		 N-[(3-hydroxypyridin-2-yl)carbonyl]glycine
    28394
    MD7
    CHEMBL142996
    DB08169
    ZINC000100036435    		 1 C19 H16 N2 O2 InChI=1S/C19H16N2O2/c20-1
    2-17(18(22)15-6-7-15)19(2
    3)21-16-10-8-14(9-11-16)1
    3-4-2-1-3-5-13/h1-5,8-11,
    15,22H,6-7H2,(H,21,23)/b1
    8-17-;
    CAGGGMPTWTUYHZ-ZCXUNETKSA-N    		 O=C(C(\C#N)=C(/O)C1CC1)Nc3ccc(c2ccccc2)c
    c3; c1ccc(cc1)c2ccc(cc2)NC(=O)C(=C(C3CC3
    )O)C#N; c1ccc(cc1)c2ccc(cc2)NC(=O)/C(=C(
    /C3CC3)\O)/C#N; OC(C1CC1)=C(C#N)C(=O)Nc2
    ccc(cc2)c3ccccc3; OC(/C1CC1)=C(/C#N)C(=O
    )Nc2ccc(cc2)c3ccccc3    		 (2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide;
    N-(Biphenyl-4-yl)-2-cyano-3-cyclopropyl-3-hydroxyacrylamide
    28395
    MD8    		 2 C21 H25 N3 O3 InChI=1S/C21H25N3O3/c22-1
    8(13-15-5-2-1-3-6-15)21(2
    7)24-12-4-7-19(24)20(26)2
    3-14-16-8-10-17(25)11-9-1
    6/h1-3,5-6,8-11,18-19,25H
    ,4,7,12-14,22H2,(H,23,26)
    /t18-,19+/m1/s1;
    FQTMKKZTHOHYNU-MOPGFXCFSA-N    		 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc
    3)O)N; N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(
    =O)NCc3ccc(O)cc3; N[C@H](Cc1ccccc1)C(=O)
    N2CCC[C@H]2C(=O)NCc3ccc(O)cc3; c1ccc(cc1
    )C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3
    )O)N    		 (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
    28396
    MD9    		 1 C30 H28 Mg N4 O4 InChI=1S/C30H30N4O4.Mg/c1
    -15-9-20-12-25-17(3)21(5-
    7-29(35)36)27(33-25)14-28
    -22(6-8-30(37)38)18(4)26(
    34-28)13-24-16(2)10-19(32
    -24)11-23(15)31-20;/h9-14
    H,5-8H2,1-4H3,(H4,31,32,3
    3,34,35,36,37,38);/q;+2/p
    -2/b19-11-,20-12-,23-11-,
    24-13-,25-12-,26-13-,27-1
    4-,28-14-;;
    WOJNEAWSXKLRSI-RWRCOHKGSA-L    		 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Mg]
    36[N]7=C(C=C8N6C(=C5)C(=C8)C)C(=CC7=C2)C
    )C)CCC(=O)O; CC1=CC2=Cc3n4[Mg][N@@]5C(=C
    C1=N2)C=C(C)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C
    )C(=C6C)CCC(O)=O; O=C(O)CCC=1C2=Cc4c(c(c
    3C=C5C=C(C=6C=C7C=C(C8=CC(C=1C)=N2[Mg](n
    34)(N5=6)N78)C)C)C)CCC(=O)O; CC1=CC2=Cc3
    n4[Mg][N]5C(=CC1=N2)C=C(C)C5=CC6=NC(=Cc4
    c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O    		 Magnesium deuteroporphyrin IX
    28397
    MDA    		 0 C7 H14 O4 InChI=1S/C7H14O4/c1-4-6(9
    )7(2,10)3-5(8)11-4/h4-6,8
    -10H,3H2,1-2H3/t4-,5-,6-,
    7+/m1/s1;
    YQLFLCVNXSPEKQ-GBNDHIKLSA-N    		 CC1C(C(CC(O1)O)(C)O)O; C[C@H]1O[C@@H](O)
    C[C@](C)(O)[C@@H]1O; C[C@@H]1[C@H]([C@@]
    (C[C@@H](O1)O)(C)O)O; OC1(C)C(O)C(OC(O)C
    1)C; C[CH]1O[CH](O)C[C](C)(O)[CH]1O    		 2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranose;
    2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOSIDE;
    2,6-dideoxy-3-C-methyl-beta-D-ribo-hexose;
    2,6-dideoxy-3-C-methyl-D-ribo-hexose;
    2,6-dideoxy-3-C-methyl-ribo-hexose
    28398
    MDB
    CHEMBL1209866
    ZINC000034047317    		 1 C22 H34 N4 O5 InChI=1S/C22H34N4O5/c1-22
    (2,3)19(24-21(29)23-16-11
    -7-8-12-17(16)31-4)20(28)
    26(14-18(27)25-30)13-15-9
    -5-6-10-15/h7-8,11-12,15,
    19,30H,5-6,9-10,13-14H2,1
    -4H3,(H,25,27)(H2,23,24,2
    9)/t19-/m1/s1;
    SGGVRJBZDBEGBH-LJQANCHMSA-N    		 O=C(Nc1ccccc1OC)NC(C(=O)N(CC(=O)NO)CC2CC
    CC2)C(C)(C)C; CC(C)(C)C(C(=O)N(CC1CCCC1)
    CC(=O)NO)NC(=O)Nc2ccccc2OC; COc1ccccc1NC
    (=O)N[CH](C(=O)N(CC2CCCC2)CC(=O)NO)C(C)(
    C)C; COc1ccccc1NC(=O)N[C@H](C(=O)N(CC2CC
    CC2)CC(=O)NO)C(C)(C)C; CC(C)(C)[C@@H](C(
    =O)N(CC1CCCC1)CC(=O)NO)NC(=O)Nc2ccccc2OC    		 (S)-N-(cyclopentylmethyl)-N-(2-(hydroxyamino)-2-oxoethyl)-2-(3-(2-methoxyphenyl)ureido)-3,3-dimethylbutanamide
    28399
    MDC
    DB02799
    ZINC000033821404    		 4 C20 H21 N3 O5 InChI=1S/C20H21N3O5/c1-3-
    22(4-2)14-6-5-13-11-15(20
    (27)28-16(13)12-14)19(26)
    21-9-10-23-17(24)7-8-18(2
    3)25/h5-6,9-12H,3-4,7-8H2
    ,1-2H3,(H,21,26)/b10-9-;
    OJBZDUMTXGGVSP-KTKRTIGZSA-N    		 CCN(CC)c1ccc2C=C(C(=O)N\C=C/N3C(=O)CCC3=
    O)C(=O)Oc2c1; O=C1N(C(=O)CC1)\C=C/NC(=O)
    C2=Cc3c(OC2=O)cc(cc3)N(CC)CC; CCN(CC)c1c
    cc2c(c1)OC(=O)C(=C2)C(=O)NC=CN3C(=O)CCC3
    =O; CCN(CC)c1ccc2C=C(C(=O)NC=CN3C(=O)CCC
    3=O)C(=O)Oc2c1    		 N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLAMINOCOUMARIN-3-CARBOXAMIDE
    28400
    MDD
    CHEMBL446036
    DB03057
    ZINC000005178380    		 1 C3 H4 O2 InChI=1S/C3H4O2/c4-2-1-3-
    5/h2-3H,1H2;
    WSMYVTOQOOLQHP-UHFFFAOYSA-N    		 C(C=O)C=O; O=CCC=O MALONALDEHYDE
    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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