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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    29001 MUP
    DB08222
    ZINC000002043208    		 1 C12 H27 O3 P InChI=1S/C12H27O3P/c1-3-4
    -5-6-7-8-9-10-11-12-16(13
    ,14)15-2/h3-12H2,1-2H3,(H
    ,13,14);
    JBVUSHKPEBKWQP-UHFFFAOYSA-N    		 O=P(O)(OC)CCCCCCCCCCC; CCCCCCCCCCC[P@](=
    O)(O)OC; CCCCCCCCCCC[P](O)(=O)OC; CCCCCC
    CCCCCP(=O)(O)OC; CCCCCCCCCCC[P@@](O)(=O)
    OC    		 METHOXYUNDECYLPHOSPHINIC ACID
    29002 MUQ 1 C29 H34 N6 O6 S InChI=1S/C29H34N6O6S/c1-3
    2-29(38)35-13-11-34(12-14
    -35)28(37)25(16-19-5-3-7-
    21(15-19)27(30)31)33-42(3
    9,40)23-8-4-6-20(17-23)24
    -10-9-22(41-2)18-26(24)36
    /h3-10,15,17-18,25,33,36H
    ,11-14,16H2,1-2H3,(H3,30,
    31)(H,32,38)/t25-/m0/s1;
    YIECQHSXDOLVBZ-VWLOTQADSA-N    		 [H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCN(CC
    2)C(=O)NC)NS(=O)(=O)c3cccc(c3)c4ccc(cc4O
    )OC)/N; CNC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(
    c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccc(cc4O
    )OC; CNC(=O)N1CCN(CC1)C(=O)[CH](Cc2cccc(
    c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(OC
    )cc4O; CNC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cc
    cc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc
    (OC)cc4O    		 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide
    29003 MUR
    ZINC000004097160    		 25 C9 H17 N O7 InChI=1S/C9H17NO7/c1-3(8(
    13)14)16-7-5(10)9(15)17-4
    (2-11)6(7)12/h3-7,9,11-12
    ,15H,2,10H2,1H3,(H,13,14)
    /t3-,4-,5-,6-,7-,9-/m1/s1;
    MSFSPUZXLOGKHJ-KTZFPWNASA-N    		 CC(C(=O)O)OC1C(C(OC(C1O)CO)O)N; C[C@H](C
    (=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]
    1O)CO)O)N; C[C@@H](O[C@@H]1[C@@H](N)[C@H
    ](O)O[C@H](CO)[C@H]1O)C(O)=O; C[CH](O[CH
    ]1[CH](N)[CH](O)O[CH](CO)[CH]1O)C(O)=O;
    O=C(O)C(OC1C(O)C(OC(O)C1N)CO)C    		 beta-muramic acid;
    muramic acid
    29004 MUS
    CHEMBL1234524
    DB01768
    ZINC000013526502    		 1 C21 H25 N O11 InChI=1S/C21H25NO11/c1-9-
    5-16(27)31-15-6-11(3-4-12
    (9)15)32-21(20(29)30)7-13
    (25)17(22-10(2)24)19(33-2
    1)18(28)14(26)8-23/h3-6,1
    3-14,17-19,23,25-26,28H,7
    -8H2,1-2H3,(H,22,24)(H,29
    ,30)/t13-,14+,17+,18+,19+
    ,21+/m0/s1;
    KKDWIUJBUSOPGC-GKHMPSLRSA-N    		 CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH
    ](O)CO)(Oc2ccc3C(=CC(=O)Oc3c2)C)C(O)=O;
    CC1=CC(=O)Oc2c1ccc(c2)OC3(CC(C(C(O3)C(C(
    CO)O)O)NC(=O)C)O)C(=O)O; CC(=O)N[C@@H]1[
    C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)
    (Oc2ccc3C(=CC(=O)Oc3c2)C)C(O)=O; CC1=CC(
    =O)Oc2c1ccc(c2)O[C@@]3(C[C@@H]([C@H]([C@
    @H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(
    =O)O; O=C3Oc2c(ccc(OC1(OC(C(O)C(O)CO)C(N
    C(=O)C)C(O)C1)C(=O)O)c2)C(=C3)C    		 4-METHYL-2-OXO-2H-CHROMEN-7-YL 5-(ACETYLAMINO)-3,5-DIDEOXY-L-ERYTHRO-NON-2-ULOPYRANOSIDONIC ACID;
    METHYLUMBELLIFERYL SIALIC ACID
    29005 MUT
    CHEMBL384438
    ZINC000024832443    		 2 C33 H39 N3 O8 S InChI=1S/C33H39N3O8S/c1-2
    2(2)19-35(45(41,42)28-15-
    13-27(43-4)14-16-28)20-30
    (38)29(17-24-9-6-5-7-10-2
    4)34-32(39)31-21-36(33(40
    )44-31)26-12-8-11-25(18-2
    6)23(3)37/h5-16,18,22,29-
    31,38H,17,19-21H2,1-4H3,(
    H,34,39)/t29-,30+,31-/m0/
    s1;
    SLMZIXVIEWNEAM-YPKYBTACSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O
    2)c3cccc(c3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)
    OC; O=C4OC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C
    )C)S(=O)(=O)c2ccc(OC)cc2)CN4c3cccc(C(=O)
    C)c3; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[
    CH](O)[CH](Cc2ccccc2)NC(=O)[CH]3CN(C(=O)
    O3)c4cccc(c4)C(C)=O; COc1ccc(cc1)[S](=O)
    (=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N
    C(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(C)=O;
    CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=
    O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(=O)C)O)S
    (=O)(=O)c4ccc(cc4)OC    		 (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE
    29006 MUU
    CHEMBL515826
    ZINC000016052393    		 2 C26 H35 N3 O6 S InChI=1S/C26H35N3O6S/c1-2
    7-25(31)13-14-26(32)28-23
    (15-19-7-4-3-5-8-19)24(30
    )18-29(17-20-11-12-20)36(
    33,34)22-10-6-9-21(16-22)
    35-2/h3-10,16,20,23-24,30
    H,11-15,17-18H2,1-2H3,(H,
    27,31)(H,28,32)/t23-,24+/
    m0/s1;
    XCGCXCBWFPNYSI-BJKOFHAPSA-N    		 CNC(=O)CCC(=O)NC(Cc1ccccc1)C(CN(CC2CC2)S
    (=O)(=O)c3cccc(c3)OC)O; CNC(=O)CCC(=O)N[
    CH](Cc1ccccc1)[CH](O)CN(CC2CC2)[S](=O)(=
    O)c3cccc(OC)c3; CNC(=O)CCC(=O)N[C@@H](Cc
    1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3c
    ccc(OC)c3; CNC(=O)CCC(=O)N[C@@H](Cc1cccc
    c1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3cccc(c
    3)OC)O; O=S(=O)(N(CC(O)C(NC(=O)CCC(=O)NC
    )Cc1ccccc1)CC2CC2)c3cccc(OC)c3    		 N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAMIDE
    29007 MUV
    CHEMBL456929
    DB08223
    ZINC000016052394    		 2 C23 H31 N3 O6 S InChI=1S/C23H31N3O6S/c1-2
    4-21(28)11-12-22(29)25-19
    (14-17-6-3-2-4-7-17)20(27
    )16-26(15-18-9-10-18)33(3
    0,31)23-8-5-13-32-23/h2-8
    ,13,18-20,27H,9-12,14-16H
    2,1H3,(H,24,28)(H,25,29)/
    t19-,20+/m0/s1;
    IKOPFHKAECNGQI-VQTJNVASSA-N    		 CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C
    [N@](CC2CC2)S(=O)(=O)c3ccco3)O; CNC(=O)C
    CC(=O)NC(Cc1ccccc1)C(CN(CC2CC2)S(=O)(=O)
    c3ccco3)O; CNC(=O)CCC(=O)N[CH](Cc1ccccc1
    )[CH](O)CN(CC2CC2)[S](=O)(=O)c3occc3; CN
    C(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN
    (CC2CC2)[S](=O)(=O)c3occc3; O=S(=O)(N(CC
    1CC1)CC(O)C(NC(=O)CCC(=O)NC)Cc2ccccc2)c3
    occc3    		 N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE
    29008 MUW
    ZINC000016052416    		 2 C34 H46 N4 O6 S InChI=1S/C34H46N4O6S/c1-2
    5(2)23-38(45(42,43)30-19-
    17-26(22-35)18-20-30)29(2
    4-39)16-10-11-21-36-33(40
    )32(37-34(41)44-3)31(27-1
    2-6-4-7-13-27)28-14-8-5-9
    -15-28/h4-9,12-15,17-20,2
    5,29,31-32,39H,10-11,16,2
    1-24,35H2,1-3H3,(H,36,40)
    (H,37,41)/t29-,32-/m0/s1;
    MIZXPWSGOFJDNM-NYDCQLBNSA-N    		 CC(C)CN(C(CCCCNC(=O)C(C(c1ccccc1)c2ccccc
    2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)CN; COC
    (=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCCC
    [CH](CO)N(CC(C)C)[S](=O)(=O)c3ccc(CN)cc3
    ; COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=
    O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)c3c
    cc(CN)cc3; O=C(OC)NC(C(=O)NCCCCC(N(S(=O)
    (=O)c1ccc(cc1)CN)CC(C)C)CO)C(c2ccccc2)c3
    ccccc3; CC(C)C[N@@]([C@@H](CCCCNC(=O)[C@
    H](C(c1ccccc1)c2ccccc2)NC(=O)OC)CO)S(=O)
    (=O)c3ccc(cc3)CN    		 N-{(5S)-5-[{[4-(AMINOMETHYL)PHENYL]SULFONYL}(ISOBUTYL)AMINO]-6-HYDROXYHEXYL}-NALPHA-(METHOXYCARBONYL)-BETA-PHENYL-L-PHENYLALANINAMIDE
    29009 MUX
    CHEMBL2074784
    ZINC000001532301    		 2 C10 H8 O6 S InChI=1S/C10H8O6S/c1-6-4-
    10(11)15-9-5-7(2-3-8(6)9)
    16-17(12,13)14/h2-5H,1H3,
    (H,12,13,14);
    FUYLLJCBCKRIAL-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2cc(O[S](O)(=O)=O)ccc12; CC1
    =CC(=O)Oc2c1ccc(c2)OS(=O)(=O)O; O=S(=O)(
    O)Oc2ccc1c(OC(=O)C=C1C)c2    		 (4-methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfate
    29010 MUY 4 C19 H22 N3 O6 P InChI=1S/C19H22N3O6P/c1-2
    9(27,28)19(12-4-8-14(24)9
    -5-12)22-10-15(18(22)26)2
    1-17(25)16(20)11-2-6-13(2
    3)7-3-11/h2-9,15-16,19,23
    -24H,10,20H2,1H3,(H,21,25
    )(H,27,28)/t15-,16+,19-/m
    0/s1;
    SAUAKDHLYZXRHJ-FCEWJHQRSA-N    		 CP(=O)([C@@H](c1ccc(cc1)O)N2C[C@@H](C2=O
    )NC(=O)[C@@H](c3ccc(cc3)O)N)O; C[P](O)(=
    O)[C@H](N1C[C@H](NC(=O)[C@H](N)c2ccc(O)c
    c2)C1=O)c3ccc(O)cc3; CP(=O)(C(c1ccc(cc1)
    O)N2CC(C2=O)NC(=O)C(c3ccc(cc3)O)N)O; Oc1
    ccc(cc1)C(P(=O)(O)C)N2CC(C2=O)NC(=O)C(N)
    c3ccc(cc3)O; C[P](O)(=O)[CH](N1C[CH](NC(
    =O)[CH](N)c2ccc(O)cc2)C1=O)c3ccc(O)cc3    		 (R)-[(S)-[(3S)-3-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoazetidin-1-yl](4-hydroxyphenyl)methyl]methylphosphinic acid
    29011 MUZ 1 C35 H44 N5 O6 P S InChI=1S/C35H44N5O6PS/c36
    -32(37)27-18-20-28(21-19-
    27)34(47(43)46-29-15-8-3-
    9-16-29)38-33(41)31-17-10
    -22-40(31)35(42)30(23-25-
    11-4-1-5-12-25)39-48(44,4
    5)24-26-13-6-2-7-14-26/h2
    -3,6-9,13-16,18-21,25,30-
    31,34,39,43H,1,4-5,10-12,
    17,22-24H2,(H3,36,37)(H,3
    8,41)/t30-,31+,34-,47-/m1
    /s1;
    ISCJXVGAKGBLBF-MLJJTDPGSA-N    		 NC(=N)c1ccc(cc1)[CH](NC(=O)[CH]2CCCN2C(=
    O)[CH](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)[
    P](O)Oc5ccccc5; c1ccc(cc1)CS(=O)(=O)NC(C
    C2CCCCC2)C(=O)N3CCCC3C(=O)NC(c4ccc(cc4)C
    (=N)N)P(O)Oc5ccccc5; [H]/N=C(/c1ccc(cc1)
    C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC
    3)NS(=O)(=O)Cc4ccccc4)P(O)Oc5ccccc5)\N;
    NC(=N)c1ccc(cc1)[C@H](NC(=O)[C@@H]2CCCN2
    C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccc
    cc4)[P@](O)Oc5ccccc5    		 [(~{R})-(4-carbamimidoylphenyl)-[[(2~{S})-1-[(2~{R})-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]-phenoxy-phosphinous acid
    29012 MV0 0 C11 H10 O4 InChI=1S/C11H10O4/c1-6(12
    )7-3-4-9(14-2)10-8(13)5-1
    5-11(7)10/h3-4H,5H2,1-2H3;
    NPJPMDJXSQUZBY-UHFFFAOYSA-N    		 CC(=O)c1ccc(OC)c2c1OCC2=O; CC(=O)c1ccc(c
    2c1OCC2=O)OC; COc1ccc(C(C)=O)c2OCC(=O)c1
    2    		 7-acetyl-4-methoxy-1-benzofuran-3(2H)-one
    29013 MV1
    ZINC000098209191    		 1 C18 H36 N2 O4 InChI=1S/C18H36N2O4/c1-4-
    5-6-7-8-9-10-12-19-15(22)
    11-13-20-17(24)16(23)18(2
    ,3)14-21/h16,21,23H,4-14H
    2,1-3H3,(H,19,22)(H,20,24
    )/t16-/m1/s1;
    OAZREYBYPROKTB-MRXNPFEDSA-N    		 CCCCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO;
    O=C(NCCC(=O)NCCCCCCCCC)C(O)C(C)(C)CO; C
    CCCCCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O; CCC
    CCCCCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO)O; C
    CCCCCCCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO    		 (2S)-2,4-dihydroxy-3,3-dimethyl-N-[3-(nonylamino)-3-oxopropyl]butanamide
    29014 MV2
    CHEMBL1741351
    ZINC000001567243    		 0 C9 H19 N O4 InChI=1S/C9H19NO4/c1-9(2,
    6-12)7(13)8(14)10-4-3-5-1
    1/h7,11-13H,3-6H2,1-2H3,(
    H,10,14)/t7-/m1/s1;
    SNPLKNRPJHDVJA-SSDOTTSWSA-N    		 CC(C)(CO)C(C(=O)NCCCO)O; CC(C)(CO)[C@@H]
    (C(=O)NCCCO)O; CC(C)(CO)[CH](O)C(=O)NCCC
    O; CC(C)(CO)[C@H](O)C(=O)NCCCO; O=C(NCCC
    O)C(O)C(C)(C)CO    		 (2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;
    L-Pantothenol
    29015 MV3 1 C21 H29 Cl2 N3 O2 InChI=1S/C21H30ClN3O2/c1-
    16(26)23-15-17-9-13-25(14
    -10-17)20(27)21(11-3-2-4-
    12-21)24-19-7-5-18(22)6-8
    -19/h5-8,17,24H,2-4,9-15H
    2,1H3,(H,23,26);
    BTZWDQQUOMQBMB-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCCCC2)C(=O)N3CCC(CC3)CNC(=
    O)CCl)Cl; ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC
    CCC2)Nc3ccc(Cl)cc3    		 2-chloranyl-N-[[1-[1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
    29016 MV4 1 C21 H20 N6 InChI=1S/C21H20N6/c22-15-
    8-9-27(12-15)20-18(10-14-
    11-24-21(23)26-19(14)25-2
    0)17-7-3-5-13-4-1-2-6-16(
    13)17/h1-7,10-11,15H,8-9,
    12,22H2,(H2,23,24,25,26)/
    t15-/m1/s1;
    LGFLKSRFTIOLSI-OAHLLOKOSA-N    		 N[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4cccc5c
    cccc45; c13nc(ncc1cc(c(N2CCC(N)C2)n3)c5c
    4ccccc4ccc5)N; c1ccc2c(c1)cccc2c3cc4cnc(
    nc4nc3N5CCC(C5)N)N; N[CH]1CCN(C1)c2nc3nc
    (N)ncc3cc2c4cccc5ccccc45; c1ccc2c(c1)ccc
    c2c3cc4cnc(nc4nc3N5CC[C@H](C5)N)N    		 7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
    29017 MV5 0 C6 H13 N3 O2 S2 InChI=1S/C6H13N3O2S2/c7-4
    (1-10)2-12-13-3-5(8)6(9)1
    1/h1,4-5H,2-3,7-8H2,(H2,9
    ,11)/t4-,5+/m1/s1;
    YPDYDODADSFOTL-UHNVWZDZSA-N    		 N[C@@H](CSSC[C@H](N)C(N)=O)C=O; C(C(C=O)
    N)SSCC(C(=O)N)N; C([C@@H](C=O)N)SSC[C@@H
    ](C(=O)N)N; N[CH](CSSC[CH](N)C(N)=O)C=O    		 (2~{R})-2-azanyl-3-[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]disulfanyl]propanamide
    29018 MV6 0 C5 H11 N O S2 InChI=1S/C5H11NOS2/c1-9-3
    -2-4(6)5(7)8/h4H,2-3,6H2,
    1H3,(H,7,8)/t4-/m0/s1;
    IXNUCNJMRZVHDV-BYPYZUCNSA-N    		 CSCC[CH](N)C(O)=S; CSCCC(C(=S)O)N; CSCC[
    C@@H](C(=S)O)N; CSCC[C@H](N)C(O)=S; OC(=
    S)C(N)CCSC    		 (2S)-2-amino-4-(methylsulfanyl)butanethioic O-acid
    29019 MV7
    CHEMBL591644
    ZINC000150344683    		 3 C45 H55 F2 N5 O10 S InChI=1S/C45H55F2N5O10S/c
    1-28(2)41(45(57)48-26-30-
    13-9-7-10-14-30)51-44(56)
    40(61-18-17-60-5)25-39(53
    )38(27-62-37-23-34(46)22-
    35(47)24-37)50-43(55)33-1
    9-32(20-36(21-33)52(4)63(
    6,58)59)42(54)49-29(3)31-
    15-11-8-12-16-31/h7-16,19
    -24,28-29,38-41,53H,17-18
    ,25-27H2,1-6H3,(H,48,57)(
    H,49,54)(H,50,55)(H,51,56
    )/t29-,38+,39+,40-,41+/m1
    /s1;
    RSTFVOGBJGGSOD-NDKACYJFSA-N    		 C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=
    O)(=O)C)C(=O)N[C@@H](COc3cc(cc(c3)F)F)[C
    @H](C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc4c
    cccc4)OCCOC)O; COCCO[CH](C[CH](O)[CH](CO
    c1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(=O)N[C
    H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(=O)N[CH
    ](C(C)C)C(=O)NCc4ccccc4; CC(C)C(C(=O)NCc
    1ccccc1)NC(=O)C(CC(C(COc2cc(cc(c2)F)F)NC
    (=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)NC(C)
    c4ccccc4)O)OCCOC; COCCO[C@H](C[C@H](O)[C
    @H](COc1cc(F)cc(F)c1)NC(=O)c2cc(cc(c2)C(
    =O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)C(
    =O)N[C@@H](C(C)C)C(=O)NCc4ccccc4; O=C(NC
    c1ccccc1)C(NC(=O)C(OCCOC)CC(O)C(NC(=O)c3
    cc(C(=O)NC(c2ccccc2)C)cc(N(C)S(=O)(=O)C)
    c3)COc4cc(F)cc(F)c4)C(C)C    		 N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;
    N-[(1S,2S,4R)-4-((S)-1-Benzylcarbamoyl-2-methyl-propylcarbamoyl)-1-(3,5-difluoro-phenoxymethyl)-2-hydroxy-4-(2-methoxy-ethoxy)-butyl]-5-(methanesulfonyl-methyl-amino)-N'-((R)-1-phenyl-ethyl)-isophthalamide
    29020 MV8 4 C17 H23 N5 O4 InChI=1S/C17H23N5O4/c18-1
    6(19)12-1-3-13(4-2-12)22-
    10-14(26-17(22)25)9-20-5-
    7-21(8-6-20)11-15(23)24/h
    1-4,14H,5-11H2,(H3,18,19)
    (H,23,24)/t14-/m1/s1;
    BXTGCIBGRDGLNI-CQSZACIVSA-N    		 NC(=N)c1ccc(cc1)N2C[C@@H](CN3CCN(CC3)CC(
    O)=O)OC2=O; c1cc(ccc1C(=N)N)N2CC(OC2=O)C
    N3CCN(CC3)CC(=O)O; N=C(N)c1ccc(cc1)N1CC(
    CN2CCN(CC(=O)O)CC2)OC1=O; NC(=N)c1ccc(cc
    1)N2C[CH](CN3CCN(CC3)CC(O)=O)OC2=O; [H]/
    N=C(\c1ccc(cc1)N2C[C@H](OC2=O)CN3CCN(CC3
    )CC(=O)O)/N    		 (4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid
    29021 MV9
    ZINC000000403088    		 1 C6 H13 N O2 InChI=1S/C6H13NO2/c1-4(2)
    5(7-3)6(8)9/h4-5,7H,1-3H3
    ,(H,8,9)/t5-/m1/s1;
    AKCRVYNORCOYQT-RXMQYKEDSA-N    		 CC(C)[C@H](C(=O)O)NC; CC(C)C(C(=O)O)NC;
    CN[CH](C(C)C)C(O)=O; CN[C@H](C(C)C)C(O)=
    O    		 (2~{R})-3-methyl-2-(methylamino)butanoic acid;
    N-Methyl-D-valine
    29022 MVA
    ZINC000000403087    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-4(2)
    5(7-3)6(8)9/h4-5,7H,1-3H3
    ,(H,8,9)/t5-/m0/s1;
    AKCRVYNORCOYQT-YFKPBYRVSA-N    		 CC(C)C(C(=O)O)NC; CN[CH](C(C)C)C(O)=O; O
    =C(O)C(NC)C(C)C; CC(C)[C@@H](C(=O)O)NC;
    CN[C@@H](C(C)C)C(O)=O    		 N-METHYLVALINE
    29023 MVB
    DB08224
    ZINC000006416565    		 2 C18 H26 O4 InChI=1S/C18H26O4/c1-11-5
    -6-12-3-2-4-16(20)18(12)1
    5(11)8-7-14-9-13(19)10-17
    (21)22-14/h3,5-6,11,13-16
    ,18-20H,2,4,7-10H2,1H3/t1
    1-,13+,14-,15-,16-,18-/m0
    /s1;
    WWSNTLOVYSRDEL-TVKPWXLESA-N    		 C[C@H]1C=CC2=CCC[C@@H]([C@@H]2[C@H]1CC[C
    @H]3C[C@H](CC(=O)O3)O)O; C[CH]1C=CC2=CCC
    [CH](O)[CH]2[CH]1CC[CH]3C[CH](O)CC(=O)O3
    ; CC1C=CC2=CCCC(C2C1CCC3CC(CC(=O)O3)O)O;
    C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC
    [C@H]3C[C@@H](O)CC(=O)O3; O=C3OC(CCC2C1C
    (=CCCC1O)C=CC2C)CC(O)C3    		 (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL
    29024 MVC
    ZINC000032840899    		 0 C21 H40 O4 InChI=1S/C21H40O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-21(24)25-19-20
    (23)18-22/h7-8,20,22-23H,
    2-6,9-19H2,1H3/b8-7-/t20-
    /m1/s1;
    KJHYUSLWTPMFTN-WHXUGTBJSA-N    		 CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](CO)O;
    CCCCCCC=CCCCCCCCCCC(=O)OC[CH](O)CO; CCCC
    CC\C=C/CCCCCCCCCC(=O)OC[C@H](O)CO; CCCCC
    CC=CCCCCCCCCCC(=O)OCC(CO)O; O=C(OCC(O)CO
    )CCCCCCCCC\C=C/CCCCCC    		 MONOVACCENIN;
    11.7 MAG
    29025 MVD
    CHEMBL215541
    ZINC000003941243    		 1 C28 H46 O3 InChI=1S/C28H46O3/c1-18(9
    -7-15-27(4,5)31)23-13-14-
    24-21(10-8-16-28(23,24)6)
    11-12-22-17-25(29)20(3)26
    (30)19(22)2/h11-12,18,20,
    23-26,29-31H,2,7-10,13-17
    H2,1,3-6H3/b21-11+,22-12-
    /t18-,20+,23-,24+,25-,26-
    ,28-/m1/s1;
    PSWKLSOBPNHZSY-GEMNOXHFSA-N    		 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12
    C)=CC=C3C[CH](O)[CH](C)[CH](O)C3=C; OC3C
    (\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CC
    C12)CC(O)C3C)=C; C[C@H]1[C@@H](C/C(=C/C=
    C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC
    (C)(C)O)C)/C(=C)[C@H]1O)O; CC1C(CC(=CC=C
    2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)C(=C)C1O)
    O; C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/C
    CC[C@]12C)=C/C=C3/C[C@@H](O)[C@H](C)[C@H
    ](O)C3=C    		 2ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3;
    9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-METHYL-,(1A,2A,3B,5Z,7E)
    29026 MVE 2 C30 H40 N6 O2 InChI=1S/C30H40N6O2/c1-4-
    38-30(10-13-33(14-11-30)2
    2(2)3)25-7-8-26(31-20-25)
    24-19-28-27(9-12-32-36(28
    )21-24)34-15-17-35(18-16-
    34)29(37)23-5-6-23/h7-9,1
    2,19-23H,4-6,10-11,13-18H
    2,1-3H3;
    JQUZALVIPZBANO-UHFFFAOYSA-N    		 CCOC1(CCN(CC1)C(C)C)c2ccc(nc2)c3cc4c(ccn
    n4c3)N5CCN(CC5)C(=O)C6CC6; CCOC1(CCN(CC1
    )C(C)C)c2ccc(nc2)c3cn4nccc(N5CCN(CC5)C(=
    O)C6CC6)c4c3    		 cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone
    29027 MVF
    ZINC000095920763    		 1 C22 H32 N6 O3 InChI=1S/C22H32N6O3/c23-1
    8(29)13-26-19(15-4-2-1-3-
    5-15)22(31)28-11-10-17(28
    )21(30)27-12-14-6-8-16(9-
    7-14)20(24)25/h6-9,15,17,
    19,26H,1-5,10-13H2,(H2,23
    ,29)(H3,24,25)(H,27,30)/t
    17-,19+/m0/s1;
    HGGAEWPXSYIPSZ-PKOBYXMFSA-N    		 c1cc(ccc1CNC(=O)C2CCN2C(=O)C(C3CCCCC3)NC
    C(=O)N)C(=N)N; [H]/N=C(/c1ccc(cc1)CNC(=O
    )[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)
    N)\N; NC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C
    @H]2C(=O)NCc3ccc(cc3)C(N)=N; O=C(NCc1ccc
    (C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)N)C2CC
    CCC2)CC3; NC(=O)CN[CH](C1CCCCC1)C(=O)N2C
    C[CH]2C(=O)NCc3ccc(cc3)C(N)=N    		 (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide
    29028 MVG
    CHEMBL4228654    		 1 C21 H19 N5 O2 InChI=1S/C21H19N5O2/c1-13
    (2)24-17-8-7-16-10-23-26(
    19(16)9-17)20-12-22-11-18
    (25-20)14-3-5-15(6-4-14)2
    1(27)28/h3-13,24H,1-2H3,(
    H,27,28);
    RJXWGPDMMDILGJ-UHFFFAOYSA-N    		 CC(C)Nc1ccc2cnn(c3cncc(n3)c4ccc(cc4)C(O)
    =O)c2c1; O=C(O)c1ccc(cc1)c2nc(cnc2)n4ncc
    3ccc(cc34)NC(C)C; CC(C)Nc1ccc2cnn(c2c1)c
    3cncc(n3)c4ccc(cc4)C(=O)O    		 4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
    29029 MVH 2 C6 H12 N O5 P InChI=1S/C6H12NO5P/c1-5(4
    -6(8)7-2)12-13(9,10)11-3/
    h4H,1-3H3,(H,7,8)(H,9,10)
    /b5-4+;
    SBZAFHSOQLENTI-SNAWJCMRSA-N    		 CC(=CC(=O)NC)OP(=O)(O)OC; CNC(=O)C=C(C)O
    [P](O)(=O)OC; O=P(OC)(O\C(=C/C(=O)NC)C)O
    ; CNC(=O)/C=C(C)/O[P](O)(=O)OC    		 methyl [4-(methylamino)-4-oxidanylidene-but-2-en-2-yl] hydrogen phosphate
    29030 MVI
    ZINC000087528535    		 8 C35 H57 N O11 InChI=1S/C35H57NO11/c1-9-
    27-24(18-43-34-32(42)31(4
    1)29(39)23(6)45-34)12-10-
    11-13-26(37)20(3)16-21(4)
    33(19(2)14-15-28(38)46-27
    )47-35-30(40)25(36(7)8)17
    -22(5)44-35/h10-15,19-25,
    27,29-35,39-42H,9,16-18H2
    ,1-8H3/b12-10+,13-11+,15-
    14+/t19-,20+,21-,22+,23+,
    24+,25-,27+,29+,30+,31+,3
    2+,33+,34+,35-/m0/s1;
    ORPUAOXOPLNKNG-GEUQSOIWSA-N    		 CCC1C(C=CC=CC(=O)C(CC(C(C(C=CC(=O)O1)C)O
    C2C(C(CC(O2)C)N(C)C)O)C)C)COC3C(C(C(C(O3
    )C)O)O)O; CC[C@@H]1[C@H](/C=C/C=C/C(=O)[
    C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)
    C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)
    O)C)C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H]
    (O3)C)O)O)O; CC[CH]1OC(=O)C=C[CH](C)[CH]
    (O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C
    )C[CH](C)C(=O)C=CC=C[CH]1CO[CH]3O[CH](C)
    [CH](O)[CH](O)[CH]3O; CC[C@H]1OC(=O)\C=C
    \[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]
    ([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)/
    C=C/C=C/[C@@H]1CO[C@@H]3O[C@H](C)[C@@H](
    O)[C@@H](O)[C@H]3O; O=C3C=CC=CC(COC1OC(C
    (O)C(O)C1O)C)C(OC(=O)C=CC(C)C(OC2OC(C)CC
    (N(C)C)C2O)C(C)CC3C)CC    		 Mycinamicin VI;
    [(2R,3R,4E,6E,9R,11S,12S,13S,14E)-2-ethyl-9,11,13-trimethyl-8,16-dioxo-12-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}oxacyclohexadeca-4,6,14-trien-3-yl]methyl 6-deoxy-beta-D-allopyranoside
    29031 MVJ
    CHEMBL4469387
    ZINC000230473062    		 1 C18 H23 N O2 InChI=1S/C18H23NO2/c20-17
    -18(8-10-21-11-9-18)15-12
    -14(6-7-16(15)19-17)13-4-
    2-1-3-5-13/h6-7,12-13H,1-
    5,8-11H2,(H,19,20);
    RZFQOJSXHMJDFD-UHFFFAOYSA-N    		 O=C1Nc2ccc(cc2C13CCOCC3)C4CCCCC4; c1cc2c
    (cc1C3CCCCC3)C4(CCOCC4)C(=O)N2    		 5-cyclohexylspiro[1H-indole-3,4'-oxane]-2-one
    29032 MVK
    ZINC000223141813    		 2 C23 H26 N2 O2 InChI=1S/C23H26N2O2/c1-15
    -13-16(2)22-19(10-11-24-2
    2)20(15)14-25-12-4-3-5-21
    (25)17-6-8-18(9-7-17)23(2
    6)27/h6-11,13,21,24H,3-5,
    12,14H2,1-2H3,(H,26,27)/t
    21-/m0/s1;
    OTSLYLLOBTYVLP-NRFANRHFSA-N    		 Cc1cc(c2c(c1CN3CCCC[C@H]3c4ccc(cc4)C(=O)
    O)cc[nH]2)C; Cc1cc(c2c(c1CN3CCCCC3c4ccc(
    cc4)C(=O)O)cc[nH]2)C; Cc1cc(C)c2[nH]ccc2
    c1CN3CCCC[CH]3c4ccc(cc4)C(O)=O; Cc1cc(C)
    c2[nH]ccc2c1CN3CCCC[C@H]3c4ccc(cc4)C(O)=
    O    		 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
    29033 MVL
    CHEMBL1213397
    ZINC000003821680    		 36 C8 H12 N2 O4 InChI=1S/C8H12N2O4/c11-3-
    4-5(12)6(13)7(14)8-9-1-2-
    10(4)8/h1-2,4-7,11-14H,3H
    2/t4-,5-,6+,7+/m1/s1;
    RZRDQZQPTISYKY-JWXFUTCRSA-N    		 c1cn2c(n1)C(C(C(C2CO)O)O)O; c1cn2c(n1)[C
    @H]([C@H]([C@@H]([C@H]2CO)O)O)O; OC[C@@H
    ]1[C@@H](O)[C@H](O)[C@H](O)c2nccn12; n1c
    cn2c1C(O)C(O)C(O)C2CO; OC[CH]1[CH](O)[CH
    ](O)[CH](O)c2nccn12    		 (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
    Mannoimidazole
    29034 MVM
    CHEMBL4109308    		 2 C22 H20 Cl N7 O InChI=1S/C22H20ClN7O/c23-
    18-5-2-12-25-20(18)29(17-
    4-1-11-24-14-17)22(31)15-
    7-9-16(10-8-15)30-21-19(2
    7-28-30)6-3-13-26-21/h2-3
    ,5-10,12-13,17,24H,1,4,11
    ,14H2/t17-/m1/s1;
    FDTXHWQFIXYHCL-QGZVFWFLSA-N    		 Clc1cccnc1N([CH]2CCCNC2)C(=O)c3ccc(cc3)n
    4nnc5cccnc45; Clc1cccnc1N([C@@H]2CCCNC2)
    C(=O)c3ccc(cc3)n4nnc5cccnc45; c1cc2c(nc1
    )n(nn2)c3ccc(cc3)C(=O)N(c4c(cccn4)Cl)C5C
    CCNC5; c1cc2c(nc1)n(nn2)c3ccc(cc3)C(=O)N
    (c4c(cccn4)Cl)[C@@H]5CCCNC5; C1CC(CNC1)N
    (c2c(Cl)cccn2)C(c3ccc(cc3)n5c4ncccc4nn5)
    =O    		 N-(3-chloropyridin-2-yl)-N-[(3R)-piperidin-3-yl]-4-(3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)benzamide
    29035 MVN
    CHEMBL1581299
    ZINC000008681117    		 1 C10 H8 Cl N O InChI=1S/C10H8ClNO/c1-6-4
    -10(13)12-9-3-2-7(11)5-8(
    6)9/h2-5H,1H3,(H,12,13);
    VQMIYHVFVPSLGB-UHFFFAOYSA-N    		 CC1=CC(=O)Nc2c1cc(cc2)Cl; Clc2ccc1c(C(=C
    C(=O)N1)C)c2; CC1=CC(=O)Nc2ccc(Cl)cc12    		 6-chloro-4-methyl-1H-quinolin-2-one
    29036 MVO 1 C20 H27 Cl2 N3 O3 InChI=1S/C20H27Cl2N3O3/c2
    1-13-18(26)23-14-15-5-9-2
    5(10-6-15)19(27)20(7-11-2
    8-12-8-20)24-17-3-1-16(22
    )2-4-17/h1-4,15,24H,5-14H
    2,(H,23,26);
    HNNWDZMOTDNJQF-UHFFFAOYSA-N    		 c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC(CC3)CNC(=
    O)CCl)Cl; ClCC(=O)NCC1CCN(CC1)C(=O)C2(CC
    OCC2)Nc3ccc(Cl)cc3    		 2-chloranyl-N-[[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
    29037 MVP 0 C13 H25 O13 P InChI=1S/C13H25O13P/c14-1
    -4-7(16)9(18)11(20)13(25-
    4)26-12-5(2-15)24-6(3-27(
    21,22)23)8(17)10(12)19/h4
    -20H,1-3H2,(H2,21,22,23)/
    t4-,5-,6-,7-,8+,9+,10-,11
    -,12-,13-/m1/s1;
    LIGBAXRYIYXSON-NVYKSAHZSA-N    		 P(O)(O)(CC2C(C(C(OC1C(C(O)C(C(O1)CO)O)O)
    C(O2)CO)O)O)=O; OC[CH]1O[CH](O[CH]2[CH](
    O)[CH](O)[CH](C[P](O)(O)=O)O[CH]2CO)[CH]
    (O)[CH](O)[CH]1O; C(C1C(C(C(C(O1)OC2C(OC
    (C(C2O)O)CP(=O)(O)O)CO)O)O)O)O; OC[C@H]1
    O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](C[
    P](O)(O)=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[
    C@@H]1O; 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)CP(=O)(O)O)CO)O)O)O)O    		 (1S)-1,5-anhydro-4-O-alpha-D-glucopyranosyl-1-(phosphonomethyl)-D-glucitol;
    alpha-maltose-c-phosphonate
    29038 MVQ 1 C23 H27 N5 O3 S InChI=1S/C23H27N5O3S/c1-2
    7-19(16-9-12-31-13-10-16)
    26-21-18(22(27)30)25-23(3
    2-21)28-11-5-8-17(28)20(2
    9)24-14-15-6-3-2-4-7-15/h
    2-4,6-7,16-17H,5,8-14H2,1
    H3,(H,24,29)/t17-/m1/s1;
    FYUIPOUZYCBCCU-QGZVFWFLSA-N    		 CN1C(=O)c2c(sc(n2)N3CCCC3C(=O)NCc4ccccc4
    )N=C1C5CCOCC5; CN1C(=O)c2nc(sc2N=C1C3CCO
    CC3)N4CCC[CH]4C(=O)NCc5ccccc5; CN1C(=O)c
    2c(sc(n2)N3CCC[C@@H]3C(=O)NCc4ccccc4)N=C
    1C5CCOCC5; CN1C(=O)c2nc(sc2N=C1C3CCOCC3)
    N4CCC[C@@H]4C(=O)NCc5ccccc5    		 (2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide
    29039 MVR 1 C23 H21 N5 O InChI=1S/C23H21N5O/c1-27-
    14-11-20(26-27)17-28(23(2
    9)15-18-5-4-12-24-16-18)2
    1-9-7-19(8-10-21)22-6-2-3
    -13-25-22/h2-14,16H,15,17
    H2,1H3;
    SMTCZNNYBUKPMF-UHFFFAOYSA-N    		 Cn1ccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4ccc
    cn4)n1; Cn1ccc(n1)CN(c2ccc(cc2)c3ccccn3)
    C(=O)Cc4cccnc4; Cn1ccc(CN(C(=O)Cc2cccnc2
    )c2ccc(cc2)c2ccccn2)n1    		 N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)-N-[4-(pyridin-2-yl)phenyl]acetamide
    29040 MVS
    CHEMBL4575895    		 3 C19 H17 N3 O3 InChI=1S/C19H17N3O3/c1-23
    -17-9-13(10-18(24-2)19(17
    )25-3)22-15-6-7-21-16-8-1
    2(11-20)4-5-14(15)16/h4-1
    0H,1-3H3,(H,21,22);
    BLWQIEISIMYCHD-UHFFFAOYSA-N    		 COc1cc(Nc2ccnc3cc(ccc23)C#N)cc(OC)c1OC;
    COc1cc(cc(OC)c1OC)Nc1ccnc2cc(ccc12)C#N;
    COc1cc(cc(c1OC)OC)Nc2ccnc3c2ccc(c3)C#N    		 4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile
    29041 MVT 6 C19 H18 F3 N3 O2 S2 InChI=1S/C19H18F3N3O2S2/c
    1-11(2)17(12-4-3-5-13(20)
    6-12)10-18-23-24-19(28-18
    )25-29(26,27)16-8-14(21)7
    -15(22)9-16/h3-9,11,17H,1
    0H2,1-2H3,(H,24,25)/t17-/
    m1/s1;
    KRNZQAQFIHQJIO-QGZVFWFLSA-N    		 CC(C)[C@@H](Cc1sc(N[S](=O)(=O)c2cc(F)cc(
    F)c2)nn1)c3cccc(F)c3; CC(C)C(Cc1nnc(s1)N
    S(=O)(=O)c2cc(cc(c2)F)F)c3cccc(c3)F; CC(
    C)[C@@H](Cc1nnc(s1)NS(=O)(=O)c2cc(cc(c2)
    F)F)c3cccc(c3)F; CC(C)[CH](Cc1sc(N[S](=O
    )(=O)c2cc(F)cc(F)c2)nn1)c3cccc(F)c3    		 3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
    29042 MVU 1 C21 H30 Cl N3 O2 InChI=1S/C21H31N3O2/c1-17
    (25)22-16-18-10-14-24(15-
    11-18)20(26)21(12-6-3-7-1
    3-21)23-19-8-4-2-5-9-19/h
    2,4-5,8-9,18,23H,3,6-7,10
    -16H2,1H3,(H,22,25);
    QDHGMONVRNGGRH-UHFFFAOYSA-N    		 ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Nc3cc
    ccc3; c1ccc(cc1)NC2(CCCCC2)C(=O)N3CCC(CC
    3)CNC(=O)CCl    		 2-chloranyl-N-[[1-(1-phenylazanylcyclohexyl)carbonylpiperidin-4-yl]methyl]ethanamide
    29043 MVV 2 C45 H84 O10 InChI=1S/C45H84O10/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-40(47)52-
    36-38(37-53-45-44(51)43(5
    0)42(49)39(35-46)55-45)54
    -41(48)34-32-30-28-26-24-
    22-20-18-16-14-12-10-8-6-
    4-2/h18,20,38-39,42-46,49
    -51H,3-17,19,21-37H2,1-2H
    3/b20-18-/t38-,39+,42+,43
    -,44+,45-/m0/s1;
    STIYDDOYHOERHV-JTDQAXPSSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O
    [C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)
    CCCCCCC\C=C/CCCCCCCC; C1(C(CO)OC(OCC(COC
    (CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCC=[C@
    H]CCCCCCCC)C(C1O)O)O; CCCCCCCCCCCCCCCCCC
    (=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CC
    CCCCCC=CCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)
    OC[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C
    @H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCC
    CC; CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1
    O[CH](CO)[CH](O)[CH](O)[CH]1O)OC(=O)CCCC
    CCCC=CCCCCCCCC    		 (2R)-1-(alpha-D-glucopyranosyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
    29044 MVW
    CHEMBL4638836
    ZINC000223283332    		 2 C22 H26 N2 InChI=1S/C22H26N2/c1-16-1
    4-17(2)22-19(11-12-23-22)
    20(16)15-24-13-7-6-10-21(
    24)18-8-4-3-5-9-18/h3-5,8
    -9,11-12,14,21,23H,6-7,10
    ,13,15H2,1-2H3/t21-/m0/s1;
    GRJUTCRGMYGLQC-NRFANRHFSA-N    		 Cc1cc(c2c(c1CN3CCCC[C@H]3c4ccccc4)cc[nH]
    2)C; Cc1cc(C)c2[nH]ccc2c1CN3CCCC[CH]3c4c
    cccc4; Cc1cc(c2c(c1CN3CCCCC3c4ccccc4)cc[
    nH]2)C; Cc1cc(C)c2[nH]ccc2c1CN3CCCC[C@H]
    3c4ccccc4    		 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole
    29045 MVX 1 C14 H13 Cl N4 O2 InChI=1S/C14H13ClN4O2/c15
    -8-1-4-12-10(5-8)11(6-21-
    12)13(20)17-14-18-16-7-19
    (14)9-2-3-9/h1,4-5,7,9,11
    H,2-3,6H2,(H,17,18,20)/t1
    1-/m1/s1;
    UWYNTVRTJWFJEK-LLVKDONJSA-N    		 Clc1ccc2OC[CH](C(=O)Nc3nncn3C4CC4)c2c1;
    Clc1ccc2OC[C@@H](C(=O)Nc3nncn3C4CC4)c2c1
    ; c1cc2c(cc1Cl)[C@@H](CO2)C(=O)Nc3nncn3C
    4CC4; Clc1cc2c(cc1)OCC2C(=O)Nc1nncn1C1CC
    1; c1cc2c(cc1Cl)C(CO2)C(=O)Nc3nncn3C4CC4    		 (3S)-5-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
    29046 MVY
    CHEMBL4517215    		 1 C14 H16 Cl F N2 O3 InChI=1S/C14H16ClFN2O3/c1
    -21-14(20)18-6-2-3-9(8-18
    )13(19)17-10-4-5-11(15)12
    (16)7-10/h4-5,7,9H,2-3,6,
    8H2,1H3,(H,17,19)/t9-/m0/
    s1;
    IVLMMHCXKNWWBK-VIFPVBQESA-N    		 COC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl;
    COC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F
    )Cl; c1c(ccc(c1F)Cl)NC(C2CCCN(C(=O)OC)C2
    )=O; COC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(C
    l)c(F)c2; COC(=O)N1CCC[CH](C1)C(=O)Nc2cc
    c(Cl)c(F)c2    		 methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
    29047 MVZ 3 C12 H10 Br Cl N4 InChI=1S/C12H10BrClN4/c1-
    6-4-7(13)11(18-12-15-2-3-
    16-12)9-8(14)5-17-10(6)9/
    h2-5,17H,1H3,(H2,15,16,18
    );
    NKEWJSANHAKFDR-UHFFFAOYSA-N    		 Cc1cc(Br)c(Nc2[nH]ccn2)c3c(Cl)c[nH]c13;
    Cc1cc(c(c2c1[nH]cc2Cl)Nc3[nH]ccn3)Br    		 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine
    29048 MW0
    ZINC000000152340    		 2 C6 H8 O2 InChI=1S/C6H8O2/c1-5-2-3-
    6(4-7)8-5/h2-3,7H,4H2,1H3;
    VOZFDEJGHQWZHU-UHFFFAOYSA-N    		 Cc1oc(CO)cc1; Cc1ccc(o1)CO; Cc1ccc(CO)o1 (5-methylfuran-2-yl)methanol
    29049 MW1 0 H2 Mn O InChI=1/Mn.H2O/h;1H2/q+2;
    /rH2MnO/c1-2/h2H2/q+2;
    IPPVBHWPMXOGAB-KWZUFQODAM    		 O|[Mn++]; [OH2][Mn+2] MANGANESE ION, 1 WATER COORDINATED
    29050 MW2 0 H4 Mn O2 InChI=1/Mn.2H2O/h;2*1H2/q
    +2;;/rH4MnO2/c2-1-3/h2-3H
    2/q+2;
    IPJKJLXEVHOKSE-HYVINZPUAF    		 O|[Mn++]|O; [OH2][Mn+2][OH2] MANGANESE DIHYDRATE ION
    29051 MW3 0 H6 Mn O3 InChI=1/Mn.3H2O/h;3*1H2/q
    +2;;;/rH6MnO3/c2-1(3)4/h2
    -4H2/q+2;
    UYHGDFOMPZDFNV-JGZLDITCAT    		 O|[Mn++](|O)|O; [OH2][Mn+2]([OH2])[OH2] MANGANESE ION, 3 WATERS COORDINATED
    29052 MW4
    CHEMBL4514380    		 1 C15 H18 Cl F N2 O3 InChI=1S/C15H18ClFN2O3/c1
    -2-22-15(21)19-7-3-4-10(9
    -19)14(20)18-11-5-6-12(16
    )13(17)8-11/h5-6,8,10H,2-
    4,7,9H2,1H3,(H,18,20)/t10
    -/m0/s1;
    WBCXRKGXRIKPBA-JTQLQIEISA-N    		 CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)
    F)Cl; c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)
    C2)=O; CCOC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c
    2)F)Cl; CCOC(=O)N1CCC[CH](C1)C(=O)Nc2ccc
    (Cl)c(F)c2; CCOC(=O)N1CCC[C@@H](C1)C(=O)
    Nc2ccc(Cl)c(F)c2    		 ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
    29053 MW5
    ZINC000103550359    		 1 C12 H9 Cl N4 O InChI=1S/C12H9ClN4O/c13-1
    0-9(6-8-4-2-1-3-5-8)11(18
    )17-12(16-10)14-7-15-17/h
    1-5,7H,6H2,(H,14,15,16);
    MQEBPOLOTAZMKF-UHFFFAOYSA-N    		 c1ccc(cc1)CC2=C(N=C3NC=NN3C2=O)Cl; ClC1=
    C(Cc2ccccc2)C(=O)N3N=CNC3=N1; ClC=2N=C1N
    C=NN1C(=O)C=2Cc3ccccc3    		 6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
    29054 MW6 2 C12 H14 N2 O2 S InChI=1S/C12H14N2O2S/c13-
    9-2-1-3-10(6-9)17-7-8-4-5
    -11(15)14-12(8)16/h1-3,6,
    8H,4-5,7,13H2,(H,14,15,16
    )/t8-/m1/s1;
    YGPLIXYOXPSSRZ-MRVPVSSYSA-N    		 Nc1cccc(SC[C@H]2CCC(=O)NC2=O)c1; c1cc(cc
    (c1)SCC2CCC(=O)NC2=O)N; Nc1cccc(SC[CH]2C
    CC(=O)NC2=O)c1; c1cc(cc(c1)SC[C@H]2CCC(=
    O)NC2=O)N    		 (3S)-3-[(3-aminophenyl)sulfanylmethyl]piperidine-2,6-dione
    29055 MW7
    ZINC000000162323    		 2 C9 H8 O2 InChI=1S/C9H8O2/c1-2-7-3-
    5-8(6-4-7)9(10)11/h2-6H,1
    H2,(H,10,11);
    IRQWEODKXLDORP-UHFFFAOYSA-N    		 C=Cc1ccc(cc1)C(=O)O; OC(=O)c1ccc(C=C)cc1
    ; C=[C@H]c1ccc(cc1)C(O)=O    		 4-ethenylbenzoic acid
    29056 MW8 6 C27 H25 Br N4 O2 InChI=1S/C27H25BrN4O2/c28
    -21-6-4-20(5-7-21)25-12-1
    3-26(34-25)27(33)32(19-22
    -3-1-2-14-30-22)24-10-8-2
    3(9-11-24)31-17-15-29-16-
    18-31/h1-14,29H,15-19H2;
    PCNCJMARSZPFSS-UHFFFAOYSA-N    		 Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4
    ccc(cc4)N5CCNCC5; c1ccnc(c1)CN(c2ccc(cc2
    )N3CCNCC3)C(=O)c4ccc(o4)c5ccc(cc5)Br    		 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide
    29057 MW9
    ZINC000032838482    		 1 C42 H81 O10 P InChI=1S/C42H81O10P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-31-33-41(45)49
    -37-40(38-51-53(47,48)50-
    36-39(44)35-43)52-42(46)3
    4-32-30-28-26-24-22-20-18
    -16-14-12-10-8-6-4-2/h18,
    20,39-40,43-44H,3-17,19,2
    1-38H2,1-2H3,(H,47,48)/b2
    0-18-/t39-,40+/m0/s1;
    ZEFGRNLJASLRBZ-QIJYXWHJSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(
    CO)O)OC(=O)CCCCCCCC=CCCCCCCCC; O=C(OC(CO
    P(O)(=O)OCC(O)CO)COC(=O)CCCCCCCCCCCCCCCC
    C)CCCCCCC/C=C\CCCCCCCC; CCCCCCCCCCCCCCCC
    CC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(
    =O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCCCCCC
    C(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](O)CO)O
    C(=O)CCCCCCC\C=C/CCCCCCCC; CCCCCCCCCCCCC
    CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)
    OC(=O)CCCCCCC/C=C\CCCCCCCC    		 (21R,24R,27S)-24,27,28-trihydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaoctacosan-21-yl (9Z)-octadec-9-enoate;
    1-stearoyl-2-oleoyl-sn-glycero-3-phospho-(1'-rac-glycerol)
    29058 MWA
    CHEMBL4468918    		 1 C13 H16 Cl F N2 O3 S InChI=1S/C13H16ClFN2O3S/c
    1-21(19,20)17-6-2-3-9(8-1
    7)13(18)16-10-4-5-11(14)1
    2(15)7-10/h4-5,7,9H,2-3,6
    ,8H2,1H3,(H,16,18)/t9-/m0
    /s1;
    GRRLMNOEYDEZJF-VIFPVBQESA-N    		 C[S](=O)(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)
    c(F)c2; c2(NC(C1CN(CCC1)S(C)(=O)=O)=O)cc
    c(c(c2)F)Cl; CS(=O)(=O)N1CCC[C@@H](C1)C(
    =O)Nc2ccc(c(c2)F)Cl; C[S](=O)(=O)N1CCC[C
    @@H](C1)C(=O)Nc2ccc(Cl)c(F)c2; CS(=O)(=O
    )N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl    		 (3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
    29059 MWB
    CHEMBL242102
    ZINC000013836783    		 0 C18 H21 N7 InChI=1S/C18H21N7/c1-5-15
    (24-17-19-9-10-20-17)6-2-
    13(1)23-14-3-7-16(8-4-14)
    25-18-21-11-12-22-18/h1-8
    ,23H,9-12H2,(H2,19,20,24)
    (H2,21,22,25);
    AJWTXSLKVJNYAB-UHFFFAOYSA-N    		 C1CN=C(N1)Nc2ccc(Nc3ccc(NC4=NCCN4)cc3)cc
    2; N4=C(Nc3ccc(Nc2ccc(NC1=NCCN1)cc2)cc3)
    NCC4; c1cc(ccc1Nc2ccc(cc2)NC3=NCCN3)NC4=
    NCCN4    		 N1-(4,5-dihydro-1H-imidazol-2-yl)-N4-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzene-1,4-diamine;
    CD27
    29060 MWC 2 C6 H9 N O4 InChI=1S/C6H9NO4/c1-5-2-3
    -6(11-5)4-10-7(8)9/h2-3,8
    -9H,4H2,1H3;
    SOQIEJLVISKOKS-UHFFFAOYSA-N    		 Cc1ccc(o1)CON(O)O; Cc1oc(CON(O)O)cc1; ON
    (O)OCc1ccc(C)o1    		 dihydroxy[(5-methylfuran-2-yl)methoxy]amine
    29061 MWD
    CHEMBL4463907    		 1 C16 H21 Cl F N3 O2 InChI=1S/C16H21ClFN3O2/c1
    -2-7-19-16(23)21-8-3-4-11
    (10-21)15(22)20-12-5-6-13
    (17)14(18)9-12/h5-6,9,11H
    ,2-4,7-8,10H2,1H3,(H,19,2
    3)(H,20,22)/t11-/m0/s1;
    YXSFKFUFRNSJGC-NSHDSACASA-N    		 CCCNC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F
    )c2; O=C(C1CCCN(C(NCCC)=O)C1)Nc2ccc(c(c2
    )F)Cl; CCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2c
    cc(c(c2)F)Cl; CCCNC(=O)N1CCC[C@@H](C1)C(
    =O)Nc2ccc(Cl)c(F)c2; CCCNC(=O)N1CCCC(C1)
    C(=O)Nc2ccc(c(c2)F)Cl    		 (3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
    29062 MWF 1 C18 H19 F2 N5 O4 InChI=1S/C18H19F2N5O4/c1-
    9(16(21)26)22-10-2-3-11-1
    3(6-10)28-5-4-24-7-14(23-
    17(11)24)25-12(15(19)20)8
    -29-18(25)27/h2-3,6-7,9,1
    2,15,22H,4-5,8H2,1H3,(H2,
    21,26)/t9-,12+/m1/s1;
    SGEUNORSOZVTOL-SKDRFNHKSA-N    		 C[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=
    O)C(F)F)c1)C(N)=O; C[C@H](C(=O)N)Nc1ccc-
    2c(c1)OCCn3c2nc(c3)N4[C@@H](COC4=O)C(F)F
    ; CC(C(=O)N)Nc1ccc-2c(c1)OCCn3c2nc(c3)N4
    C(COC4=O)C(F)F; C[C@@H](Nc1ccc2c(OCCn3cc
    (nc23)N4[C@@H](COC4=O)C(F)F)c1)C(N)=O    		 (2R)-2-[[2-[(4S)-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide;
    Inavolisib
    29063 MWG 1 C10 H18 F2 O7 P2 InChI=1S/C10H18F2O7P2/c1-
    3-10(2,6-4-5-9(7-11)8-12)
    18-21(16,17)19-20(13,14)1
    5/h3,5H,1,4,6-8H2,2H3,(H,
    16,17)(H2,13,14,15)/t10-/
    m0/s1;
    POYBZGMZDXIMIL-JTQLQIEISA-N    		 C[C@](CCC=C(CF)CF)(O[P](O)(=O)O[P](O)(O)
    =O)C=C; C[C@@](CCC=C(CF)CF)(C=C)OP(=O)(O
    )OP(=O)(O)O; C=C/C(C)(CC\C=C(/CF)CF)OP(=
    O)(O)OP(O)(O)=O; CC(CCC=C(CF)CF)(C=C)OP(
    =O)(O)OP(=O)(O)O; C[C](CCC=C(CF)CF)(O[P]
    (O)(=O)O[P](O)(O)=O)C=C    		 (3R)-8-fluoro-7-(fluoromethyl)-3-methylocta-1,6-dien-3-yl trihydrogen diphosphate
    29064 MWH 1 C42 H39 Cl N6 O7 S InChI=1S/C42H39ClN6O7S/c4
    3-36-5-2-1-4-34(36)38-6-3
    -19-48(38)31-10-7-28(8-11
    -31)29-9-13-35(40(23-29)5
    6-32-22-30-15-18-44-41(30
    )46-26-32)42(50)47-57(53,
    54)33-12-14-37(39(24-33)4
    9(51)52)45-25-27-16-20-55
    -21-17-27/h1-2,4-5,7-15,1
    8,22-24,26-27,38,45H,3,6,
    16-17,19-21,25H2,(H,44,46
    )(H,47,50)/t38-/m0/s1;
    SMXXGDKPPGHBSW-LHEWISCISA-N    		 c1ccc(c(c1)[C@@H]2CCCN2c3ccc(cc3)c4ccc(c
    (c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O)(=O)c7c
    cc(c(c7)[N+](=O)[O-])NCC8CCOCC8)Cl; [O-]
    [N+](=O)c1cc(ccc1NCC2CCOCC2)[S](=O)(=O)N
    C(=O)c3ccc(cc3Oc4cnc5[nH]ccc5c4)c6ccc(cc
    6)N7CCC[C@H]7c8ccccc8Cl; [O-][N+](=O)c1c
    c(ccc1NCC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(
    cc3Oc4cnc5[nH]ccc5c4)c6ccc(cc6)N7CCC[CH]
    7c8ccccc8Cl; c1ccc(c(c1)C2CCCN2c3ccc(cc3
    )c4ccc(c(c4)Oc5cc6cc[nH]c6nc5)C(=O)NS(=O
    )(=O)c7ccc(c(c7)[N+](=O)[O-])NCC8CCOCC8)
    Cl    		 4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
    29065 MWI
    CHEMBL356301
    ZINC000003812598    		 4 C23 H32 N4 O4 InChI=1S/C23H32N4O4/c1-26
    -14-18-12-17(2-3-19(18)25
    -20(23(26)31)13-21(28)29)
    22(30)27-10-6-16(7-11-27)
    15-4-8-24-9-5-15/h2-3,12,
    15-16,20,24-25H,4-11,13-1
    4H2,1H3,(H,28,29)/t20-/m0
    /s1;
    PYZOVVQJTLOHDG-FQEVSTJZSA-N    		 CN1Cc2cc(ccc2N[CH](CC(O)=O)C1=O)C(=O)N3C
    CC(CC3)C4CCNCC4; CN1Cc2cc(ccc2NC(C1=O)CC
    (=O)O)C(=O)N3CCC(CC3)C4CCNCC4; CN1Cc2cc(
    ccc2N[C@@H](CC(O)=O)C1=O)C(=O)N3CCC(CC3)
    C4CCNCC4; O=C(c1ccc2NC(CC(=O)O)C(=O)N(C)
    Cc2c1)N1CCC(CC1)C1CCNCC1; CN1Cc2cc(ccc2N
    [C@H](C1=O)CC(=O)O)C(=O)N3CCC(CC3)C4CCNC
    C4    		 Lotrafiban;
    [(2S)-7-([4,4'-bipiperidine]-1-carbonyl)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
    29066 MWJ
    CHEMBL224022
    ZINC000000054688    		 8 C7 H7 Br O InChI=1S/C7H7BrO/c1-5-4-6
    (8)2-3-7(5)9/h2-4,9H,1H3;
    IWJGMJHAIUBWKT-UHFFFAOYSA-N    		 c1cc(cc(C)c1O)Br; Cc1cc(ccc1O)Br; Cc1cc(
    Br)ccc1O    		 4-bromo-2-methylphenol
    29067 MWL
    CHEMBL4632881
    ZINC000043197356    		 2 C23 H21 N7 InChI=1S/C23H21N7/c1-2-5-
    19(6-3-1)22-20(18-7-11-24
    -12-8-18)17-21(27-28-22)2
    9-13-15-30(16-14-29)23-25
    -9-4-10-26-23/h1-12,17H,1
    3-16H2;
    OAXXZZBGZDNSGE-UHFFFAOYSA-N    		 C1CN(CCN1c2cc(c3ccncc3)c(nn2)c4ccccc4)c5
    ncccn5; n1cccnc1N5CCN(c4nnc(c2ccccc2)c(c
    3ccncc3)c4)CC5; c1ccc(cc1)c2c(cc(nn2)N3C
    CN(CC3)c4ncccn4)c5ccncc5    		 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
    29068 MWM
    CHEMBL224550
    ZINC000000389593    		 2 C7 H7 F O InChI=1S/C7H7FO/c1-5-4-6(
    8)2-3-7(5)9/h2-4,9H,1H3;
    GKQDDKKGDIVDAG-UHFFFAOYSA-N    		 Cc1cc(F)ccc1O; Cc1c(O)ccc(c1)F; Cc1cc(cc
    c1O)F    		 4-fluoro-2-methylphenol
    29069 MWN 1 C10 H8 Br N O4 InChI=1S/C10H8BrNO4/c1-16
    -10(15)6-3-4(11)2-5-7(6)1
    2-9(14)8(5)13/h2-3,8,13H,
    1H3,(H,12,14)/t8-/m1/s1;
    CLECANRFNXEJLT-MRVPVSSYSA-N    		 COC(=O)c1cc(Br)cc2[CH](O)C(=O)Nc12; COC(
    =O)c1cc(cc2c1NC(=O)[C@@H]2O)Br; COC(=O)c
    1cc(cc2c1NC(=O)C2O)Br; O=C(OC)c1cc(Br)cc
    2c1NC(=O)C2O; COC(=O)c1cc(Br)cc2[C@@H](O
    )C(=O)Nc12    		 methyl (3R)-5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate
    29070 MWO 4 C15 H26 N4 O3 InChI=1S/C15H26N4O3/c20-1
    5(21)11-19-7-5-18(6-8-19)
    10-13-9-14(17-22-13)12-1-
    3-16-4-2-12/h12-13,16H,1-
    11H2,(H,20,21)/t13-/m0/s1;
    MFCBVLDAOOBZRT-ZDUSSCGKSA-N    		 C1CNCCC1C2=NO[C@@H](C2)CN3CCN(CC3)CC(=O)
    O; O=C(O)CN1CCN(CC1)CC1CC(=NO1)C1CCNCC1;
    OC(=O)CN1CCN(CC1)C[C@@H]2CC(=NO2)C3CCNC
    C3; C1CNCCC1C2=NOC(C2)CN3CCN(CC3)CC(=O)O
    ; OC(=O)CN1CCN(CC1)C[CH]2CC(=NO2)C3CCNCC
    3    		 (4-{[(5S)-3-(piperidin-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
    29071 MWP
    ZINC000000162015    		 2 C8 H7 N O2 S InChI=1S/C8H7NO2S/c9-7-2-
    1-6-3-4-12(10,11)8(6)5-7/
    h1-5H,9H2;
    KRUCRVZSHWOMHC-UHFFFAOYSA-N    		 O=S2(=O)c1cc(ccc1C=C2)N; c1cc2c(cc1N)S(=
    O)(=O)C=C2; Nc1ccc2C=C[S](=O)(=O)c2c1    		 1-benzothiophen-6-amine 1,1-dioxide;
    6-amino-benzothiophene-1,1-dione
    29072 MWQ
    CHEMBL84253
    ZINC000091688852    		 1 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c9-6(10
    )2-1-5-3-7-4-8-5/h3-4H,1-
    2H2,(H,7,8)(H,9,10);
    ZCKYOWGFRHAZIQ-UHFFFAOYSA-N    		 OC(=O)CCc1[nH]cnc1; c1c([nH]cn1)CCC(=O)O 3-(1~{H}-imidazol-5-yl)propanoic acid
    29073 MWR 1 C18 H14 Cl N O3 InChI=1S/C18H14ClNO3/c19-
    16-7-6-13(12-20-9-8-14(21
    )11-18(20)22)10-17(16)23-
    15-4-2-1-3-5-15/h1-11,21H
    ,12H2;
    LXDAHZFNSUJXEJ-UHFFFAOYSA-N    		 Clc1ccc(cc1Oc1ccccc1)CN1C=CC(O)=CC1=O; c
    1ccc(cc1)Oc2cc(ccc2Cl)CN3C=CC(=CC3=O)O;
    OC1=CC(=O)N(Cc2ccc(Cl)c(Oc3ccccc3)c2)C=C
    1    		 1-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2(1H)-one
    29074 MWS 1 C21 H24 O6 InChI=1S/C21H24O6/c1-13(4
    -6-18(22)21(2,3)24)8-10-2
    6-20-14-5-7-19(23)27-17(1
    4)12-16-15(20)9-11-25-16/
    h5,7-9,11-12,18,22,24H,4,
    6,10H2,1-3H3/b13-8-/t18-/
    m0/s1;
    IXZUPBUEKFXTSD-ZHJQRIIBSA-N    		 [C@H](COc2c1c(OC(C=C1)=O)cc3c2cco3)=C(C)
    CCC(C(C)(C)O)O; C\C(CC[C@H](O)C(C)(C)O)=
    C\COc1c2ccoc2cc3OC(=O)C=Cc13; CC(=CCOc1c
    2ccoc2cc3c1C=CC(=O)O3)CCC(C(C)(C)O)O; C/
    C(=C/COc1c2ccoc2cc3c1C=CC(=O)O3)/CC[C@@H
    ](C(C)(C)O)O; CC(CC[CH](O)C(C)(C)O)=CCOc
    1c2ccoc2cc3OC(=O)C=Cc13    		 4-{[(2Z,6S)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
    29075 MWT
    CHEMBL5315479    		 1 C29 H36 N7 O2 S InChI=1S/C29H35N7O2S/c1-3
    4-25(9-5-6-14-30)20-36(33
    -34)24-12-13-26(27(19-24)
    38-18-17-35-16-15-31-29(3
    5)37)28-32-23(21-39-28)11
    -10-22-7-3-2-4-8-22/h2-4,
    7-8,12-13,19-21H,5-6,9-11
    ,14-18,30H2,1H3/p+1;
    OPGOAZPEMDHEOI-UHFFFAOYSA-O    		 C[n+]1c(cn(n1)c2ccc(c(c2)OCCN3CCNC3=O)c4
    nc(cs4)CCc5ccccc5)CCCCN; C[n+]1nn(cc1CCC
    CN)c2ccc(c(OCCN3CCNC3=O)c2)c4scc(CCc5ccc
    cc5)n4    		 1-[2-[5-[4-(4-azanylbutyl)-3-methyl-1,2,3-triazol-3-ium-1-yl]-2-[4-(2-phenylethyl)-1,3-thiazol-2-yl]phenoxy]ethyl]imidazolidin-2-one
    29076 MWU
    CHEMBL2426254
    ZINC000034027328    		 3 C8 H8 N2 O InChI=1S/C8H8N2O/c1-2-8(1
    1)10-7-5-3-4-6-9-7/h2-6H,
    1H2,(H,9,10,11);
    ZUKUBTGXSHTDHA-UHFFFAOYSA-N    		 C=CC(=O)Nc1ccccn1 ~{N}-pyridin-2-ylprop-2-enamide
    29077 MWV
    CHEMBL45816
    DB01388
    ZINC000003782486    		 2 C29 H38 F N3 O3 InChI=1S/C29H38FN3O3/c1-2
    0(2)28-23-12-11-22(30)18-
    21(23)13-14-29(28,36-27(3
    4)19-35-4)15-17-33(3)16-7
    -10-26-31-24-8-5-6-9-25(2
    4)32-26/h5-6,8-9,11-12,18
    ,20,28H,7,10,13-17,19H2,1
    -4H3,(H,31,32)/t28-,29-/m
    0/s1;
    HBNPJJILLOYFJU-VMPREFPWSA-N    		 CC(C)[C@H]1c2ccc(cc2CC[C@@]1(CCN(C)CCCc3
    [nH]c4ccccc4n3)OC(=O)COC)F; COCC(OC1(C(c
    2c(CC1)cc(cc2)F)C(C)C)CCN(C)CCCc4nc3c(cc
    cc3)n4)=O; CC(C)C1c2ccc(cc2CCC1(CCN(C)CC
    Cc3[nH]c4ccccc4n3)OC(=O)COC)F; COCC(=O)O
    [C]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)
    ccc4[CH]1C(C)C; COCC(=O)O[C@]1(CCN(C)CCC
    c2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C
    )C    		 (1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate
    29078 MWW 1 C30 H38 N6 O S InChI=1S/C30H38N6OS/c31-1
    6-5-4-8-25-21-36(35-34-25
    )27-11-12-28(29(20-27)37-
    19-15-24-13-17-32-18-14-2
    4)30-33-26(22-38-30)10-9-
    23-6-2-1-3-7-23/h1-3,6-7,
    11-12,20-22,24,32H,4-5,8-
    10,13-19,31H2;
    YMQYETVMOWEEHG-UHFFFAOYSA-N    		 NCCCCc1cn(nn1)c2ccc(c(OCCC3CCNCC3)c2)c4s
    cc(CCc5ccccc5)n4; c1ccc(cc1)CCc2csc(n2)c
    3ccc(cc3OCCC4CCNCC4)n5cc(nn5)CCCCN    		 4-[1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-4-yl]butan-1-amine
    29079 MWX
    CHEMBL3085474
    DB06472    		 8 C20 H21 N3 O4 InChI=1S/C20H21N3O4/c21-1
    9(22)14-3-1-12(2-4-14)13-
    5-7-17(8-6-13)27-11-16-9-
    15(10-18(24)25)20(26)23-1
    6/h1-8,15-16H,9-11H2,(H3,
    21,22)(H,23,26)(H,24,25)/
    t15-,16-/m0/s1;
    IKZACQMAVUIGPY-HOTGVXAUSA-N    		 N=C(N)c1ccc(cc1)c1ccc(cc1)OCC1CC(CC(=O)O
    )C(=O)N1; [H]/N=C(\c1ccc(cc1)c2ccc(cc2)O
    C[C@@H]3C[C@H](C(=O)N3)CC(=O)O)/N; c1cc(
    ccc1c2ccc(cc2)OCC3CC(C(=O)N3)CC(=O)O)C(=
    N)N; NC(=N)c1ccc(cc1)c2ccc(OC[CH]3C[CH](
    CC(O)=O)C(=O)N3)cc2; NC(=N)c1ccc(cc1)c2c
    cc(OC[C@@H]3C[C@@H](CC(O)=O)C(=O)N3)cc2    		 Fradafiban;
    [(3S,5S)-5-{[(4'-carbamimidoyl[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetic acid
    29080 MWY
    CHEMBL2103760
    ZINC000004214902    		 9 C24 H38 N4 O4 S InChI=1S/C24H38N4O4S/c1-6
    -22(4)11-16(32-17(30)12-3
    3-21-26-20(25)27-28-21)23
    (5)13(2)7-9-24(14(3)19(22
    )31)10-8-15(29)18(23)24/h
    13-14,16,18-19,31H,6-12H2
    ,1-5H3,(H3,25,26,27,28)/t
    13-,14+,16-,18+,19+,22-,2
    3+,24+/m1/s1;
    FMHQJXGMLMSMLC-WBUYAQKGSA-N    		 CC[C]1(C)C[CH](OC(=O)CSc2n[nH]c(N)n2)[C]
    3(C)[CH](C)CC[C]4(CCC(=O)[CH]34)[CH](C)[
    CH]1O; CCC1(CC(C2(C(CCC3(C2C(=O)CC3)C(C1
    O)C)C)C)OC(=O)CSc4nc([nH]n4)N)C; CC[C@@]
    1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C(
    =O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CSc4nc
    ([nH]n4)N)C; CCC3(C)CC(OC(CSc1nnc(N)n1)=
    O)C2(C4C(CCC2C)(C(C3O)C)CCC4=O)C; CC[C@]
    1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]3(
    C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H]
    (C)[C@@H]1O    		 (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
    29081 MWZ
    CHEMBL5315925    		 1 C31 H41 N6 O S InChI=1S/C31H41N6OS/c1-36
    -28(9-5-6-17-32)22-37(35-
    36)27-12-13-29(30(21-27)3
    8-20-16-25-14-18-33-19-15
    -25)31-34-26(23-39-31)11-
    10-24-7-3-2-4-8-24/h2-4,7
    -8,12-13,21-23,25,33H,5-6
    ,9-11,14-20,32H2,1H3/q+1;
    HGXOIGOGRBONFR-UHFFFAOYSA-N    		 C[n+]1nn(cc1CCCCN)c2ccc(c(OCCC3CCNCC3)c2
    )c4scc(CCc5ccccc5)n4; C[n+]1c(cn(n1)c2cc
    c(c(c2)OCCC3CCNCC3)c4nc(cs4)CCc5ccccc5)C
    CCCN    		 4-[3-methyl-1-[4-[4-(2-phenylethyl)-1,3-thiazol-2-yl]-3-(2-piperidin-4-ylethoxy)phenyl]-1,2,3-triazol-3-ium-4-yl]butan-1-amine
    29082 MX0 5 C13 H16 N2 O8 InChI=1S/C13H16N2O8/c1-5-
    4-23-12-13(22-3,14-8(16)6
    (2)9(17)18)11(21)15(12)7(
    5)10(19)20/h6,12H,4H2,1-3
    H3,(H,14,16)(H,17,18)(H,1
    9,20)/t6-,12-,13+/m1/s1;
    YBMCFSXASNJPNA-SMOQUIODSA-N    		 CC1=C(N2C(C(C2=O)(NC(=O)C(C)C(=O)O)OC)OC
    1)C(=O)O; O=C1N2C(=C(C)COC2C1(OC)NC(=O)C
    (C)C(=O)O)C(=O)O; CO[C]1(NC(=O)[CH](C)C(
    O)=O)[CH]2OCC(=C(N2C1=O)C(O)=O)C; CO[C@]
    1(NC(=O)[C@@H](C)C(O)=O)[C@H]2OCC(=C(N2C
    1=O)C(O)=O)C; CC1=C(N2[C@@H]([C@@](C2=O)
    (NC(=O)[C@@H](C)C(=O)O)OC)OC1)C(=O)O    		 (1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    29083 MX1
    ZINC000012504486    		 6 C18 H18 N2 O10 InChI=1S/C18H18N2O10/c1-8
    -7-30-16(19-12(8)15(25)26
    )18(29-2,17(27)28)20-13(2
    2)11(14(23)24)9-3-5-10(21
    )6-4-9/h3-6,11,16,21H,1,7
    H2,2H3,(H,20,22)(H,23,24)
    (H,25,26)(H,27,28)/t11-,1
    6-,18-/m1/s1;
    ZTOQXKUYWZBJLG-XNAIMREJSA-N    		 CO[C@]([C@@H]1N=C(C(=C)CO1)C(=O)O)(C(=O)
    O)NC(=O)[C@@H](c2ccc(cc2)O)C(=O)O; O=C(O
    )C(c1ccc(O)cc1)C(=O)NC(OC)(C(=O)O)C2N=C(
    \C(=C)CO2)C(=O)O; COC(C1N=C(C(=C)CO1)C(=
    O)O)(C(=O)O)NC(=O)C(c2ccc(cc2)O)C(=O)O;
    CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)([CH
    ]2OCC(=C)C(=N2)C(O)=O)C(O)=O; CO[C@](NC(
    =O)[C@H](C(O)=O)c1ccc(O)cc1)([C@H]2OCC(=
    C)C(=N2)C(O)=O)C(O)=O    		 (2R)-2-((R)-CARBOXY{[CARBOXY(4-HYDROXYPHENYL)ACETYL]AMINO}METHOXYMETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-1,3-OXAZINE-4-CARBO XYLIC ACID;
    MOXALACTAM (HYDROLYZED)
    29084 MX3
    ZINC000058650025    		 0 C14 H19 N3 O4 InChI=1S/C14H19N3O4/c1-16
    (9-11-5-3-2-4-6-11)12(18)
    7-8-13(19)17(15)10-14(20)
    21/h2-6H,7-10,15H2,1H3,(H
    ,20,21);
    WPWZLRZWAPNRKX-UHFFFAOYSA-N    		 CN(Cc1ccccc1)C(=O)CCC(=O)N(N)CC(O)=O; CN
    (Cc1ccccc1)C(=O)CCC(=O)N(CC(=O)O)N; O=C(
    O)CN(N)C(=O)CCC(=O)N(Cc1ccccc1)C    		 (1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUTANOYL}HYDRAZINO)ACETIC ACID;
    AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE
    29085 MX4
    ZINC000058650027    		 0 C13 H16 N2 O5 InChI=1S/C13H16N2O5/c14-1
    5(8-12(17)18)11(16)6-7-13
    (19)20-9-10-4-2-1-3-5-10/
    h1-5H,6-9,14H2,(H,17,18);
    SRDUWAQDKBDRDT-UHFFFAOYSA-N    		 NN(CC(O)=O)C(=O)CCC(=O)OCc1ccccc1; O=C(O
    )CN(N)C(=O)CCC(=O)OCc1ccccc1; c1ccc(cc1)
    COC(=O)CCC(=O)N(CC(=O)O)N    		 {1-[4-(BENZYLOXY)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
    29086 MX5
    ZINC000058650028    		 0 C15 H19 N3 O4 InChI=1S/C15H19N3O4/c16-1
    8(10-15(21)22)14(20)8-7-1
    3(19)17-9-3-5-11-4-1-2-6-
    12(11)17/h1-2,4,6H,3,5,7-
    10,16H2,(H,21,22);
    YSHCCGXJNYTHDM-UHFFFAOYSA-N    		 NN(CC(O)=O)C(=O)CCC(=O)N1CCCc2ccccc12; O
    =C(O)CN(N)C(=O)CCC(=O)N2c1ccccc1CCC2; c1
    ccc2c(c1)CCCN2C(=O)CCC(=O)N(CC(=O)O)N    		 {1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID;
    {N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2-ENOYL]-HYDRAZINO}-ACETIC ACID
    29087 MX7
    ZINC000085556566    		 1 C39 H73 O8 P InChI=1S/C39H73O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-38(40)45-
    35-37(36-46-48(42,43)44)4
    7-39(41)34-32-30-28-26-24
    -22-20-18-16-14-12-10-8-6
    -4-2/h17-20,37H,3-16,21-3
    6H2,1-2H3,(H2,42,43,44)/b
    19-17-,20-18-/t37-/m1/s1;
    MHUWZNTUIIFHAS-DSSVUWSHSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O
    C(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCC\C=C/CC
    CCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CC
    CCCCC\C=C/CCCCCCCC; CCCCCCCCC=CCCCCCCCC(
    =O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCC=C
    CCCCCCCC; CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@
    H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCC
    C; O=C(OC(COP(=O)(O)O)COC(=O)CCCCCCC\C=C
    /CCCCCCCC)CCCCCCC\C=C/CCCCCCCC    		 (2R)-3-(phosphonooxy)propane-1,2-diyl (9Z,9'Z)bis-octadec-9-enoate;
    dioleoyl-phosphatidic acid
    29088 MX8
    CHEMBL4795671    		 1 C18 H28 N2 O4 InChI=1S/C18H28N2O4/c1-4-
    5-6-7-12-24-15-10-8-14(9-
    11-15)17(21)19-16(13(2)3)
    18(22)20-23/h8-11,13,16,2
    3H,4-7,12H2,1-3H3,(H,19,2
    1)(H,20,22)/t16-/m0/s1;
    GUGHZGUQZCBZHP-INIZCTEOSA-N    		 CCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NO;
    CCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O
    )NO; CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C
    (=O)NO    		 4-hexoxy-~{N}-[(2~{S})-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]benzamide
    29089 MX9 1 C17 H15 N O4 InChI=1S/C17H15NO4/c1-10-
    4-2-5-11(8-10)9-22-17(21)
    13-7-3-6-12-14(13)18-16(2
    0)15(12)19/h2-8,15,19H,9H
    2,1H3,(H,18,20)/t15-/m1/s
    1;
    BWTXNZHOZOMCDB-OAHLLOKOSA-N    		 Cc1cccc(c1)COC(=O)c2cccc3c2NC(=O)C3O; Cc
    1cccc(c1)COC(=O)c2cccc3c2NC(=O)[C@@H]3O;
    Cc1cccc(c1)COC(=O)c1cccc2c1NC(=O)C2O; C
    c1cccc(COC(=O)c2cccc3[CH](O)C(=O)Nc23)c1
    ; Cc1cccc(COC(=O)c2cccc3[C@@H](O)C(=O)Nc
    23)c1    		 (3-methylphenyl)methyl (3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate
    29090 MXA
    CHEMBL7492
    DB03695
    ZINC000000000640    		 2 C17 H19 N5 O2 InChI=1S/C17H19N5O2/c1-9-
    11(6-10-7-12(23-2)4-5-13(
    10)24-3)8-20-16-14(9)15(1
    8)21-17(19)22-16/h4-5,7-8
    H,6H2,1-3H3,(H4,18,19,20,
    21,22);
    VJXSSYDSOJBUAV-UHFFFAOYSA-N    		 n1cc(c(c2c1nc(nc2N)N)C)Cc3cc(OC)ccc3OC;
    COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1;
    Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC    		 6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PYRIDO[2,3-D]PYRIMIDINE-2,4-DIAMINE
    29091 MXB 1 C18 H21 N7 O2 InChI=1S/C18H21N7O2/c1-14
    -19-8-10-24(14)12-16-13-2
    5(23-22-16)9-7-17(21-18(2
    6)11-20-27)15-5-3-2-4-6-1
    5/h2-6,8,10-11,13,17,27H,
    7,9,12H2,1H3,(H,21,26)/b2
    0-11+/t17-/m1/s1;
    ZMAXDRHDDCRKQC-MLHZQLSASA-N    		 Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3
    )nn2; Cc1nccn1Cc2cn(nn2)CC[C@H](c3ccccc3
    )NC(=O)/C=N/O; Cc1nccn1Cc2cn(nn2)CCC(c3c
    cccc3)NC(=O)C=NO; Cc1nccn1Cc2cn(CC[C@@H]
    (NC(=O)\C=N\O)c3ccccc3)nn2    		 (R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide;
    (2~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide
    29092 MXC
    ZINC000058650896    		 2 C16 H18 N4 O8 S InChI=1S/C16H18N4O8S/c1-1
    6(29(26)27,7-28-15(18)25)
    11(14(23)24)19-13-9(6-21)
    5-10-4-8(12(17)22)2-3-20(
    10)13/h2-6,11,19H,7H2,1H3
    ,(H2,17,22)(H2,18,25)(H,2
    3,24)(H,26,27)/t11-,16-/m
    0/s1;
    WVRCRSIVCWLCEG-ZBEGNZNMSA-N    		 CC(COC(=O)N)(C(C(=O)O)Nc1c(cc2n1ccc(c2)C
    (=O)N)C=O)S(=O)O; C[C@](COC(=O)N)([C@H](
    C(=O)O)Nc1c(cc2n1ccc(c2)C(=O)N)C=O)[S@](
    =O)O; O=C(OCC(S(=O)O)(C)C(C(=O)O)Nc2c(cc
    1cc(ccn12)C(=O)N)C=O)N; C[C](COC(N)=O)([
    CH](Nc1n2ccc(cc2cc1C=O)C(N)=O)C(O)=O)[S]
    (O)=O; C[C@](COC(N)=O)([C@@H](Nc1n2ccc(c
    c2cc1C=O)C(N)=O)C(O)=O)[S@@](O)=O    		 (2S,3R)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl)amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-butanoic acid
    29093 MXD
    CHEMBL802
    DB00350
    ZINC000000001735    		 3 C9 H15 N5 O InChI=1S/C9H15N5O/c10-7-6
    -8(12-9(11)14(7)15)13-4-2
    -1-3-5-13/h6H,1-5,10H2,(H
    2,11,12);
    ZFMITUMMTDLWHR-UHFFFAOYSA-N    		 c1c([n+](c(nc1N2CCCCC2)N)[O-])N; Nc1cc(n
    c(N)[n+]1[O-])N2CCCCC2; [O-][n+]1c(nc(cc
    1N)N2CCCCC2)N    		 6-PIPERIDIN-1-YLPYRIMIDINE-2,4-DIAMINE 3-OXIDE;
    MINOXIDIL
    29094 MXE
    CHEMBL444144
    DB02806
    ZINC000001591817    		 38 C3 H8 O2 InChI=1S/C3H8O2/c1-5-3-2-
    4/h4H,2-3H2,1H3;
    XNWFRZJHXBZDAG-UHFFFAOYSA-N    		 COCCO; OCCOC 2-METHOXYETHANOL
    29095 MXF
    ZINC000058650143    		 2 C17 H22 N4 O7 S InChI=1S/C17H22N4O7S/c1-1
    7(29(26)27,10-28-16(25)19
    -6-5-18)13(15(23)24)20-14
    -11(9-22)8-12-4-2-3-7-21(
    12)14/h2-4,7-9,13,20H,5-6
    ,10,18H2,1H3,(H,19,25)(H,
    23,24)(H,26,27)/t13-,17-/
    m0/s1;
    UGXGYKKZKHIUJW-GUYCJALGSA-N    		 CC(COC(=O)NCCN)(C(C(=O)O)Nc1c(cc2n1cccc2
    )C=O)S(=O)O; C[C](COC(=O)NCCN)([CH](Nc1n
    2ccccc2cc1C=O)C(O)=O)[S](O)=O; C[C@](COC
    (=O)NCCN)([C@@H](Nc1n2ccccc2cc1C=O)C(O)=
    O)[S](O)=O; C[C@](COC(=O)NCCN)([C@H](C(=
    O)O)Nc1c(cc2n1cccc2)C=O)[S@](=O)O; O=C(O
    )C(Nc2c(cc1ccccn12)C=O)C(S(=O)O)(C)COC(=
    O)NCCN    		 (2S,3R)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid;
    penam sulfone SA3-53, open form
    29096 MXG
    ZINC000015853296    		 2 C24 H36 N6 O9 S InChI=1S/C24H36N6O9S/c1-1
    2-11-40-22(30-19(12)24(38
    )39)17(10-31)29-21(35)15(
    6-4-5-9-25)27-18(33)8-7-1
    6(23(36)37)28-20(34)13(2)
    26-14(3)32/h10,13,15-17,2
    2H,1,4-9,11,25H2,2-3H3,(H
    ,26,32)(H,27,33)(H,28,34)
    (H,29,35)(H,36,37)(H,38,3
    9)/t13-,15-,16+,17+,22+/m
    0/s1;
    BZBLEHRBZDVRSG-JKCYHXNASA-N    		 C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN
    )C(=O)N[C@H](C=O)[C@@H]1N=C(C(=C)CS1)C(=
    O)O)C(=O)O)NC(=O)C; CC(C(=O)NC(CCC(=O)NC
    (CCCCN)C(=O)NC(C=O)C1N=C(C(=C)CS1)C(=O)O
    )C(=O)O)NC(=O)C; O=C(NC(C(=O)NC(C(=O)O)C
    CC(=O)NC(C(=O)NC(C=O)C1N=C(\C(=C)CS1)C(=
    O)O)CCCCN)C)C; C[CH](NC(C)=O)C(=O)N[CH](
    CCC(=O)N[CH](CCCCN)C(=O)N[CH](C=O)[CH]1S
    CC(=C)C(=N1)C(O)=O)C(O)=O; C[C@H](NC(C)=
    O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)
    N[C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)C(O
    )=O    		 2-(1-{2-[4-(2-ACETYLAMINO-PROPIONYLAMINO)-4-CARBOXY-BUTYRYLAMINO]-6-AMINO-HEXANOYLAMINO}-2-OXO-ETHYL)-5-METHYLENE-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID
    29097 MXH
    CHEMBL5206845    		 2 C33 H41 F N6 O5 S InChI=1S/C33H41FN6O5S/c1-
    33(2,3)38-32(43)37-26-12-
    14-40(15-13-26)31(42)29(1
    7-21-6-4-8-24(16-21)30(35
    )36)39-46(44,45)27-9-5-7-
    22(18-27)23-10-11-25(20-4
    1)28(34)19-23/h4-11,16,18
    -19,26,29,39,41H,12-15,17
    ,20H2,1-3H3,(H3,35,36)(H2
    ,37,38,43)/t29-/m0/s1;
    FQLCVDCDDCIBQS-LJAQVGFWSA-N    		 CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)C(Cc2cccc(
    c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccc(c(c4
    )F)CO; CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[C@
    H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(
    c3)c4ccc(CO)c(F)c4; [H]/N=C(/c1cccc(c1)C
    [C@@H](C(=O)N2CCC(CC2)NC(=O)NC(C)(C)C)NS
    (=O)(=O)c3cccc(c3)c4ccc(c(c4)F)CO)\N; CC
    (C)(C)NC(=O)NC1CCN(CC1)C(=O)[CH](Cc2cccc
    (c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(C
    O)c(F)c4    		 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea;
    (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-ox opropyl)benzimidamide
    29098 MXI
    CHEMBL2030513
    ZINC000084757694    		 6 C23 H24 N4 O InChI=1S/C23H24N4O/c1-23(
    2,3)22-26-20(21(27-22)17-
    9-10-25-19(24)13-17)16-6-
    5-15-12-18(28-4)8-7-14(15
    )11-16/h5-13H,1-4H3,(H2,2
    4,25)(H,26,27);
    KTHRIEHJGYTJED-UHFFFAOYSA-N    		 COc1ccc2cc(ccc2c1)c3nc([nH]c3c4ccnc(N)c4
    )C(C)(C)C; CC(C)(C)c1[nH]c(c(n1)c2ccc3cc
    (ccc3c2)OC)c4ccnc(c4)N    		 4-(2-TERT-BUTYL-4-(6-METHOXYNAPHTHALEN-2-YL)-3H-IMIDAZOL-4-YL)PYRIDIN-2-AMINE
    29099 MXJ
    CHEMBL4475795    		 1 C16 H22 Cl F N4 O2 InChI=1S/C16H22ClFN4O2/c1
    -2-5-20-16(24)22-8-10(6-1
    1(19)9-22)15(23)21-12-3-4
    -13(17)14(18)7-12/h3-4,7,
    10-11H,2,5-6,8-9,19H2,1H3
    ,(H,20,24)(H,21,23)/t10-,
    11+/m0/s1;
    HYGODLCYAHQHCD-WDEREUQCSA-N    		 CCCNC(=O)N2CC(C(Nc1cc(F)c(Cl)cc1)=O)CC(C
    2)N; CCCNC(=O)N1CC(CC(C1)N)C(=O)Nc2ccc(c
    (c2)F)Cl; CCCNC(=O)N1C[C@H](N)C[C@@H](C1
    )C(=O)Nc2ccc(Cl)c(F)c2; CCCNC(=O)N1C[CH]
    (N)C[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2; CCCNC
    (=O)N1C[C@H](C[C@H](C1)N)C(=O)Nc2ccc(c(c
    2)F)Cl    		 (3S,5R)-5-amino-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
    29100 MXK 1 C18 H21 N7 O2 InChI=1S/C18H21N7O2/c1-14
    -19-8-10-24(14)12-16-13-2
    5(23-22-16)9-7-17(21-18(2
    6)11-20-27)15-5-3-2-4-6-1
    5/h2-6,8,10-11,13,17,27H,
    7,9,12H2,1H3,(H,21,26)/b2
    0-11+/t17-/m0/s1;
    ZMAXDRHDDCRKQC-PBGVMVHZSA-N    		 Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3
    )nn2; Cc1nccn1Cc2cn(CC[C@H](NC(=O)\C=N\O
    )c3ccccc3)nn2; Cc1nccn1Cc2cn(nn2)CCC(c3c
    cccc3)NC(=O)C=NO; Cc1nccn1Cc2cn(nn2)CC[C
    @@H](c3ccccc3)NC(=O)/C=N/O    		 (2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamid e;
    2-(N-hydroxyimino)-N-[(1S)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide
    29101 MXL
    CHEMBL519374
    DB04342
    ZINC000003831157    		 0 C20 H20 N6 O9 S InChI=1S/C20H20N6O9S/c1-2
    5-19(22-23-24-25)36-8-10-
    7-35-18-20(34-2,17(33)26(
    18)13(10)16(31)32)21-14(2
    8)12(15(29)30)9-3-5-11(27
    )6-4-9/h3-6,12,18,27H,7-8
    H2,1-2H3,(H,21,28)(H,29,3
    0)(H,31,32)/t12-,18-,20+/
    m1/s1;
    JWCSIUVGFCSJCK-LIUKBUMOSA-N    		 Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC
    (=O)[C@@H](c4ccc(cc4)O)C(=O)O)OC)OC2)C(=
    O)O; Cn1c(nnn1)SCC2=C(N3C(C(C3=O)(NC(=O)
    C(c4ccc(cc4)O)C(=O)O)OC)OC2)C(=O)O; O=C2
    N1C(=C(COC1C2(OC)NC(=O)C(c3ccc(O)cc3)C(=
    O)O)CSc4nnnn4C)C(=O)O; CO[C]1(NC(=O)[CH]
    (C(O)=O)c2ccc(O)cc2)[CH]3OCC(=C(N3C1=O)C
    (O)=O)CSc4nnnn4C; CO[C@]1(NC(=O)[C@H](C(
    O)=O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(O
    )=O)CSc4nnnn4C    		 MOXALACTAM;
    7-((CARBOXY(4-HYDROXYPHENYL)ACETYL)AMINO)-7-METHOXY-(3-((1-METHYL-1H-TETRAZOL-5-YL)THIO)METHYL)-8-OXO-5-OXA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
    29102 MXM
    CHEMBL599
    DB00814
    ZINC000013129998    		 6 C14 H13 N3 O4 S2 InChI=1S/C14H13N3O4S2/c1-
    8-7-15-14(22-8)16-13(19)1
    1-12(18)9-5-3-4-6-10(9)23
    (20,21)17(11)2/h3-7,18H,1
    -2H3,(H,15,16,19);
    ZRVUJXDFFKFLMG-UHFFFAOYSA-N    		 CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3sc(
    C)cn3; O=C(Nc1ncc(s1)C)C3=C(O)c2ccccc2S(
    =O)(=O)N3C; Cc1cnc(s1)NC(=O)C2=C(c3ccccc
    3S(=O)(=O)N2C)O    		 4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide;
    Meloxicam
    29103 MXN
    ZINC000008100870    		 24 C8 H7 N O InChI=1S/C8H7NO/c9-6-8(10
    )7-4-2-1-3-5-7/h1-5,8,10H
    /t8-/m0/s1;
    NNICRUQPODTGRU-QMMMGPOBSA-N    		 O[CH](C#N)c1ccccc1; O[C@@H](C#N)c1ccccc1
    ; c1ccc(cc1)C(C#N)O; N#CC(O)c1ccccc1; c1
    ccc(cc1)[C@H](C#N)O    		 (2R)-hydroxy(phenyl)ethanenitrile;
    (R)-mandelonitrile
    29104 MXO 1 C18 H20 N6 O3 S InChI=1S/C18H20N6O3S/c1-2
    8(26,27)22-15-4-2-14(3-5-
    15)12-18(25)24-10-8-23(9-
    11-24)17-7-6-16(13-19)20-
    21-17/h2-7,22H,8-12H2,1H3;
    LHSUDPHLKGVUSJ-UHFFFAOYSA-N    		 O=C(Cc1ccc(NS(C)(=O)=O)cc1)N1CCN(CC1)c1c
    cc(C#N)nn1; C[S](=O)(=O)Nc1ccc(CC(=O)N2C
    CN(CC2)c3ccc(nn3)C#N)cc1; CS(=O)(=O)Nc1c
    cc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N    		 N-(4-{2-[4-(6-cyanopyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide
    29105 MXP
    CHEMBL184023
    DB08226
    ZINC000028382402    		 4 C23 H31 N O6 InChI=1S/C23H31NO6/c1-5-6
    -10-16(2)12-13-17(3)21(26
    )20-19(25)15-18(30-22(20)
    27)11-8-7-9-14-24-23(28)2
    9-4/h9,12-15,25H,5-8,10-1
    1H2,1-4H3,(H,24,28)/b14-9
    +,16-12+,17-13+;
    QBIHIGNYQFSBGW-NOTXRLOZSA-N    		 CCCCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)CCCC=C
    NC(=O)OC)O)C; CCCCC(C)=CC=C(C)C(=O)C1=C(
    O)C=C(CCCC=CNC(=O)OC)OC1=O; CCCC/C(C)=C/
    C=C(C)/C(=O)C1=C(O)C=C(CCC\C=C\NC(=O)OC)
    OC1=O; CCCC/C(=C/C=C(\C)/C(=O)C1=C(C=C(O
    C1=O)CCC\C=C\NC(=O)OC)O)/C; O=C(C1=C(O)C
    =C(OC1=O)CCC\C=C\NC(=O)OC)\C(=C\C=C(/C)C
    CCC)C    		 Myxopyronin B;
    methyl [(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate
    29106 MXQ 20 C14 H20 N2 O2 InChI=1S/C14H20N2O2/c17-5
    -1-2-11-3-4-13-12-6-10(7-
    15-8-12)9-16(13)14(11)18/
    h3-4,10,12,15,17H,1-2,5-9
    H2/t10-,12+/m0/s1;
    JXEXVCIRYVIYEW-CMPLNLGQSA-N    		 C1C2CNCC1C3=CC=C(C(=O)N3C2)CCCO; C1[C@H]
    2CNC[C@@H]1C3=CC=C(C(=O)N3C2)CCCO; OCCCC
    1=CC=C2[CH]3CNC[CH](C3)CN2C1=O; OCCCC1=C
    C=C2[C@H]3CNC[C@H](C3)CN2C1=O    		 (1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
    29107 MXR
    ZINC000098209193    		 5 C17 H27 N3 O5 S InChI=1S/C17H27N3O5S/c1-8
    -13(11(7-21)9(2)22)19-14(
    17(24)25)15(8)26-10-5-12(
    18-6-10)16(23)20(3)4/h7-1
    3,15,18,22H,5-6H2,1-4H3,(
    H,24,25)/t8-,9-,10+,11-,1
    2-,13-,15+/m1/s1;
    UUIYVKJXUXGPKB-DKLFCYGSSA-N    		 CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)
    C(=O)N(C)C; O=C(O)C2=NC(C(C2SC1CC(C(=O)N
    (C)C)NC1)C)C(C=O)C(O)C; C[CH](O)[CH](C=O
    )[CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)N(C)
    C)[CH]1C)C(O)=O; C[C@@H](O)[C@@H](C=O)[C
    @@H]1N=C([C@@H](S[C@@H]2CN[C@H](C2)C(=O)
    N(C)C)[C@@H]1C)C(O)=O; C[C@H]1[C@@H](C(=
    N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H
    ]2C[C@@H](NC2)C(=O)N(C)C    		 (2S,3R,4S)-4-{[(3S,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid;
    meropenem bound form (tautomerism)
    29108 MXS
    ZINC000058650899    		 1 C16 H19 N3 O7 S InChI=1S/C16H19N3O7S/c1-1
    6(2,27(24)25)12(14(21)22)
    18-13-9(8-20)6-11-7-10(4-
    5-19(11)13)17-15(23)26-3/
    h4-8,12,18H,1-3H3,(H,17,2
    3)(H,21,22)(H,24,25)/t12-
    /m0/s1;
    NSEWARQIMLZRTO-LBPRGKRZSA-N    		 COC(=O)Nc1ccn2c(N[CH](C(O)=O)C(C)(C)[S](
    O)=O)c(C=O)cc2c1; COC(=O)Nc1ccn2c(N[C@@H
    ](C(O)=O)C(C)(C)[S@@](O)=O)c(C=O)cc2c1;
    O=C(O)C(Nc2c(cc1cc(ccn12)NC(=O)OC)C=O)C(
    S(=O)O)(C)C; CC(C)(C(C(=O)O)Nc1c(cc2n1cc
    c(c2)NC(=O)OC)C=O)S(=O)O; CC(C)([C@H](C(
    =O)O)Nc1c(cc2n1ccc(c2)NC(=O)OC)C=O)[S@](
    =O)O    		 (2S)-2-[[2-methanoyl-7-(methoxycarbonylamino)indolizin-3-yl]amino]-3-methyl-3-sulfino-butanoic acid
    29109 MXT
    DB08227
    ZINC000005762138    		 2 C13 H22 N2 O3 InChI=1S/C13H22N2O3/c1-12
    (2)7-9(8-13(3,4)15(12)18)
    14-10(16)5-6-11(14)17/h9,
    18H,5-8H2,1-4H3;
    ZHMZILPINCAHPK-UHFFFAOYSA-N    		 CC1(CC(CC(N1O)(C)C)N2C(=O)CCC2=O)C; CC1(
    C)CC(CC(C)(C)N1O)N2C(=O)CCC2=O; O=C1N(C(
    =O)CC1)C2CC(N(O)C(C)(C)C2)(C)C    		 1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE
    29110 MXU 2 C24 H35 N5 O7 InChI=1S/C24H35N5O7/c1-24
    (2,3)36-23(35)28-15-5-4-1
    0-29(22(15)34)17(11-13-6-
    7-13)21(33)27-16(18(30)19
    (25)31)12-14-8-9-26-20(14
    )32/h4-5,10,13-14,16-18,3
    0H,6-9,11-12H2,1-3H3,(H2,
    25,31)(H,26,32)(H,27,33)(
    H,28,35)/t14-,16-,17-,18+
    /m0/s1;
    WNCHATFCLSCVLN-LEUOFYLZSA-N    		 CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O
    )N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)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(N
    )=O)C1=O; CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C
    (CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O; C
    C(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC
    2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=
    O)N)O    		 ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
    29111 MXV 2 C24 H22 N4 O3 InChI=1S/C24H22N4O3/c1-28
    -11-9-15-16(6-5-7-18(15)2
    8)24-26-17-8-10-25-21(22(
    17)27-24)14-12-19(29-2)23
    (31-4)20(13-14)30-3/h5-13
    H,1-4H3,(H,26,27);
    LCQATVJMJZBCON-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4cc
    cc5n(C)ccc45; Cn1ccc2c1cccc2c3[nH]c4ccnc
    (c4n3)c5cc(c(c(c5)OC)OC)OC    		 2-(1-methylindol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1~{H}-imidazo[4,5-c]pyridine
    29112 MXW 1 C17 H20 Cl N5 O3 S InChI=1S/C17H20ClN5O3S/c1
    -27(25,26)21-14-4-2-13(3-
    5-14)12-17(24)23-10-8-22(
    9-11-23)16-7-6-15(18)19-2
    0-16/h2-7,21H,8-12H2,1H3;
    KYRURGWSFRSKIC-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1ccc(cc1)CC(=O)N2CCN(CC2)c3c
    cc(nn3)Cl; C[S](=O)(=O)Nc1ccc(CC(=O)N2CC
    N(CC2)c3ccc(Cl)nn3)cc1; O=C(Cc1ccc(NS(C)
    (=O)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1    		 N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)methanesulfonamide
    29113 MXX
    CHEMBL490867
    DB08228
    ZINC000001423886    		 4 C13 H15 N O3 InChI=1S/C13H15NO3/c1-8-7
    -11(15)14(2)13-10(17-4)6-
    5-9(16-3)12(8)13/h5-7H,1-
    4H3;
    FTGZPMFPUDKJBX-UHFFFAOYSA-N    		 COc1ccc(OC)c2C(=CC(=O)N(C)c12)C; O=C2C=C
    (c1c(OC)ccc(OC)c1N2C)C; CC1=CC(=O)N(c2c1
    c(ccc2OC)OC)C    		 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
    29114 MXY
    DB03863    		 0 C7 H14 O5 InChI=1S/C7H14O5/c1-3-4(8
    )5(9)6(11-2)7(10)12-3/h3-
    10H,1-2H3/t3-,4+,5+,6-,7-
    /m0/s1;
    YLAMTMNJXPWCQN-XUVCUMPTSA-N    		 O(C)C1C(O)C(O)C(OC1O)C; C[C@H]1[C@H]([C@
    H]([C@@H]([C@H](O1)O)OC)O)O; CO[C@@H]1[C
    @@H](O)O[C@@H](C)[C@@H](O)[C@H]1O; CC1C(
    C(C(C(O1)O)OC)O)O; CO[CH]1[CH](O)O[CH](C
    )[CH](O)[CH]1O    		 2-O-methyl-beta-L-fucopyranose;
    2-O-METHYL FUCOSE;
    2-O-methyl-beta-L-fucose;
    2-O-methyl-L-fucose;
    2-O-methyl-fucose
    29115 MXZ
    DB04515    		 0 C7 H14 O5 InChI=1S/C7H14O5/c1-3-4(8
    )5(9)6(11-2)7(10)12-3/h3-
    10H,1-2H3/t3-,4+,5+,6-,7+
    /m0/s1;
    YLAMTMNJXPWCQN-CXNFULCWSA-N    		 O(C)C1C(O)C(O)C(OC1O)C; CO[C@@H]1[C@H](O
    )O[C@@H](C)[C@@H](O)[C@H]1O; CC1C(C(C(C(
    O1)O)OC)O)O; C[C@H]1[C@H]([C@H]([C@@H]([
    C@@H](O1)O)OC)O)O; CO[CH]1[CH](O)O[CH](C
    )[CH](O)[CH]1O    		 2-O-methyl-alpha-L-fucopyranose;
    6-DEOXY-2-O-METHYL-ALPHA-L-GALACTOPYRANOSE;
    2-O-methyl-alpha-L-fucose;
    2-O-methyl-L-fucose;
    2-O-methyl-fucose
    29116 MY0
    ZINC000098209194    		 0 C6 H10 N2 O6 InChI=1S/C6H10N2O6/c7-8(2
    -5(11)12)4(10)1-3(9)6(13)
    14/h3,9H,1-2,7H2,(H,11,12
    )(H,13,14)/t3-/m0/s1;
    HVEULRKNJMQVQC-VKHMYHEASA-N    		 C(C(C(=O)O)O)C(=O)N(CC(=O)O)N; O=C(N(N)C
    C(=O)O)CC(O)C(=O)O; C([C@@H](C(=O)O)O)C(
    =O)N(CC(=O)O)N; NN(CC(O)=O)C(=O)C[C@H](O
    )C(O)=O; NN(CC(O)=O)C(=O)C[CH](O)C(O)=O    		 (2S)-4-[1-(carboxymethyl)hydrazinyl]-2-hydroxy-4-oxobutanoic acid
    29117 MY1
    DB08229
    ZINC000053683031    		 0 C20 H23 N3 O5 InChI=1S/C20H23N3O5/c21-2
    3(14-19(26)27)18(25)11-17
    (24)20(28)22(12-15-7-3-1-
    4-8-15)13-16-9-5-2-6-10-1
    6/h1-10,17,24H,11-14,21H2
    ,(H,26,27)/t17-/m0/s1;
    JGMMFVVACJREFE-KRWDZBQOSA-N    		 NN(CC(O)=O)C(=O)C[CH](O)C(=O)N(Cc1ccccc1
    )Cc2ccccc2; c1ccc(cc1)CN(Cc2ccccc2)C(=O)
    [C@H](CC(=O)N(CC(=O)O)N)O; O=C(O)CN(N)C(
    =O)CC(O)C(=O)N(Cc1ccccc1)Cc2ccccc2; NN(C
    C(O)=O)C(=O)C[C@H](O)C(=O)N(Cc1ccccc1)Cc
    2ccccc2; c1ccc(cc1)CN(Cc2ccccc2)C(=O)C(C
    C(=O)N(CC(=O)O)N)O    		 [N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACETIC ACID
    29118 MY2
    ZINC000058638796    		 0 C13 H16 N2 O6 InChI=1S/C13H16N2O6/c14-1
    5(7-12(18)19)11(17)6-10(1
    6)13(20)21-8-9-4-2-1-3-5-
    9/h1-5,10,16H,6-8,14H2,(H
    ,18,19)/t10-/m0/s1;
    VKMHPJLHWKEYJZ-JTQLQIEISA-N    		 NN(CC(O)=O)C(=O)C[CH](O)C(=O)OCc1ccccc1;
    c1ccc(cc1)COC(=O)[C@H](CC(=O)N(CC(=O)O)
    N)O; O=C(O)CN(N)C(=O)CC(O)C(=O)OCc1ccccc
    1; c1ccc(cc1)COC(=O)C(CC(=O)N(CC(=O)O)N)
    O; NN(CC(O)=O)C(=O)C[C@H](O)C(=O)OCc1ccc
    cc1    		 {1-[(3S)-4-(BENZYLOXY)-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
    29119 MY3
    ZINC000058649538    		 0 C13 H17 N3 O5 InChI=1S/C13H17N3O5/c14-1
    6(8-12(19)20)11(18)6-10(1
    7)13(21)15-7-9-4-2-1-3-5-
    9/h1-5,10,17H,6-8,14H2,(H
    ,15,21)(H,19,20)/t10-/m0/
    s1;
    ROPIKOKIAWFVJE-JTQLQIEISA-N    		 c1ccc(cc1)CNC(=O)C(CC(=O)N(CC(=O)O)N)O;
    NN(CC(O)=O)C(=O)C[CH](O)C(=O)NCc1ccccc1;
    c1ccc(cc1)CNC(=O)[C@H](CC(=O)N(CC(=O)O)
    N)O; NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCc1c
    cccc1; O=C(O)CN(N)C(=O)CC(O)C(=O)NCc1ccc
    cc1    		 [N-(3-BENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO] - ACETIC ACID
    29120 MY4
    ZINC000058649540    		 0 C14 H19 N3 O5 InChI=1S/C14H19N3O5/c15-1
    7(9-13(20)21)12(19)8-11(1
    8)14(22)16-7-6-10-4-2-1-3
    -5-10/h1-5,11,18H,6-9,15H
    2,(H,16,22)(H,20,21)/t11-
    /m0/s1;
    FAEIAIPIEHOWKC-NSHDSACASA-N    		 c1ccc(cc1)CCNC(=O)C(CC(=O)N(CC(=O)O)N)O;
    NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCCc1cccc
    c1; c1ccc(cc1)CCNC(=O)[C@H](CC(=O)N(CC(=
    O)O)N)O; NN(CC(O)=O)C(=O)C[CH](O)C(=O)NC
    Cc1ccccc1; O=C(O)CN(N)C(=O)CC(O)C(=O)NCC
    c1ccccc1    		 (1-{(3S)-3-HYDROXY-4-OXO-4-[(2-PHENYLETHYL)AMINO]BUTANOYL}HYDRAZINO)ACETIC ACID
    29121 MY5
    ZINC000058651074    		 0 C16 H22 N4 O6 InChI=1S/C16H22N4O6/c1-10
    (15(25)18-8-11-5-3-2-4-6-
    11)19-16(26)12(21)7-13(22
    )20(17)9-14(23)24/h2-6,10
    ,12,21H,7-9,17H2,1H3,(H,1
    8,25)(H,19,26)(H,23,24)/t
    10-,12-/m0/s1;
    JZPDINAZOJYWHO-JQWIXIFHSA-N    		 C[CH](NC(=O)[CH](O)CC(=O)N(N)CC(O)=O)C(=
    O)NCc1ccccc1; O=C(O)CN(N)C(=O)CC(O)C(=O)
    NC(C(=O)NCc1ccccc1)C; CC(C(=O)NCc1ccccc1
    )NC(=O)C(CC(=O)N(CC(=O)O)N)O; C[C@@H](C(
    =O)NCc1ccccc1)NC(=O)[C@H](CC(=O)N(CC(=O)
    O)N)O; C[C@H](NC(=O)[C@@H](O)CC(=O)N(N)C
    C(O)=O)C(=O)NCc1ccccc1    		 {1-[(3S)-4-{[(1S)-2-(BENZYLAMINO)-1-METHYL-2-OXOETHYL]AMINO}-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
    29122 MY6
    ZINC000008613011    		 16 C6 H7 N5 O InChI=1S/C6H7N5O/c1-11-2-
    8-4-3(11)5(12)10-6(7)9-4/
    h2H,1H3,(H3,7,9,10,12);
    FZWGECJQACGGTI-UHFFFAOYSA-N    		 Cn1cnc2N=C(N)NC(=O)c12; Cn1cnc2c1C(=O)NC
    (=N2)N; O=C1c2c(N=C(N1)N)ncn2C    		 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one
    29123 MY7 2 C18 H14 N4 O3 InChI=1S/C18H14N4O3/c1-10
    -15(11-5-3-2-4-6-11)16(23
    )22(21-10)18-19-13-8-7-12
    (17(24)25)9-14(13)20-18/h
    2-9,15H,1H3,(H,19,20)(H,2
    4,25)/t15-/m0/s1;
    IRYCJDGHIUCPHS-HNNXBMFYSA-N    		 CC1=NN(C(=O)C1c2ccccc2)c3[nH]c4cc(ccc4n3
    )C(=O)O; CC1=NN(C(=O)[CH]1c2ccccc2)c3[nH
    ]c4cc(ccc4n3)C(O)=O; CC1=NN(C(=O)[C@@H]1
    c2ccccc2)c3[nH]c4cc(ccc4n3)C(O)=O    		 2-(3-methyl-5-oxidanylidene-4-phenyl-4~{H}-pyrazol-1-yl)-3~{H}-benzimidazole-5-carboxylic acid
    29124 MY8
    ZINC000584905785    		 2 C29 H49 N O6 InChI=1S/C29H49NO6/c1-9-2
    5-18(2)12-10-11-13-24(31)
    20(4)16-21(5)28(19(3)14-1
    5-26(32)35-25)36-29-27(33
    )23(30(7)8)17-22(6)34-29/
    h10-15,18-25,27-29,31,33H
    ,9,16-17H2,1-8H3/b12-10+,
    13-11+,15-14+/t18-,19-,20
    +,21-,22+,23-,24+,25+,27+
    ,28+,29-/m0/s1;
    ZWHLYXQJICTUSD-JUFBBUGVSA-N    		 CC[C@@H]1[C@H](/C=C/C=C/[C@H]([C@@H](C[C
    @@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]2
    [C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)O)C
    ; CC[C@H]1OC(=O)/C=C/[C@H](C)[C@@H](O[C@
    @H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H
    ](C)C[C@@H](C)[C@H](O)/C=C/C=C/[C@@H]1C;
    CCC1C(C=CC=CC(C(CC(C(C(C=CC(=O)O1)C)OC2
    C(C(CC(O2)C)N(C)C)O)C)C)O)C; CC[CH]1OC(=
    O)C=C[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH
    ]2O)N(C)C)[CH](C)C[CH](C)[CH](O)C=CC=C[C
    H]1C    		 Mycinamicin VIII
    29125 MY9
    CHEMBL1234552
    ZINC000024819433    		 1 C33 H40 F N5 O6 S InChI=1S/C33H40FN5O6S/c1-
    20(22-12-14-25(34)15-13-2
    2)35-30(41)23-17-24(19-26
    (18-23)39(5)46(6,44)45)31
    (42)36-27(16-21-10-8-7-9-
    11-21)29(40)28-32(43)38(4
    )33(2,3)37-28/h7-15,17-20
    ,27-29,37,40H,16H2,1-6H3,
    (H,35,41)(H,36,42)/t20-,2
    7+,28+,29+/m1/s1;
    YNXGIROKYOHHJW-UFAZYNLISA-N    		 C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccc
    cc2)[CH](O)[CH]3NC(C)(C)N(C)C3=O)N(C)[S]
    (C)(=O)=O)c4ccc(F)cc4; C[C@@H](NC(=O)c1c
    c(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[
    C@@H]3NC(C)(C)N(C)C3=O)N(C)[S](C)(=O)=O)
    c4ccc(F)cc4; C[C@H](c1ccc(cc1)F)NC(=O)c2
    cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3
    ccccc3)[C@@H]([C@H]4C(=O)N(C(N4)(C)C)C)O
    ; O=C1N(C)C(NC1C(O)C(NC(=O)c3cc(N(C)S(=O
    )(=O)C)cc(C(=O)NC(c2ccc(F)cc2)C)c3)Cc4cc
    ccc4)(C)C; CC(c1ccc(cc1)F)NC(=O)c2cc(cc(
    c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(C4
    C(=O)N(C(N4)(C)C)C)O    		 N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE
    29126 MYA
    DB02180
    ZINC000195445287    		 177 C35 H62 N7 O17 P3 S InChI=1S/C35H62N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-26(44)63-19-18-37-
    25(43)16-17-38-33(47)30(4
    6)35(2,3)21-56-62(53,54)5
    9-61(51,52)55-20-24-29(58
    -60(48,49)50)28(45)34(57-
    24)42-23-41-27-31(36)39-2
    2-40-32(27)42/h22-24,28-3
    0,34,45-46H,4-21H2,1-3H3,
    (H,37,43)(H,38,47)(H,51,5
    2)(H,53,54)(H2,36,39,40)(
    H2,48,49,50)/t24-,28-,29-
    ,30+,34-/m1/s1;
    DUAFKXOFBZQTQE-QSGBVPJFSA-N    		 CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C
    )(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cn
    c3c2ncnc3N)O)OP(=O)(O)O)O; O=C(SCCNC(=O)
    CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC
    C3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
    CCCCCCCCCCCC; CCCCCCCCCCCCCC(=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; CCCCCCCCCCCCCC(=O)
    SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O
    )OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1
    )n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCCCCCCC
    CCCCCC(=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    		 TETRADECANOYL-COA;
    MYRISTOYL-COA
    29127 MYB
    ZINC000098209195    		 4 C20 H39 N O4 InChI=1S/C20H39NO4/c1-2-3
    -4-10-13-17(23)14-11-8-6-
    5-7-9-12-15-19(24)20(25)1
    8(21)16-22/h9,12,18-20,22
    ,24-25H,2-8,10-11,13-16,2
    1H2,1H3/b12-9+/t18-,19+,2
    0+/m0/s1;
    NXVWIVNGDXWOCH-INRCJLNUSA-N    		 CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@H
    ](CO)N)O)O; O=C(CCCCCC)CCCCCC/C=C/CC(O)C
    (O)C(N)CO; CCCCCCC(=O)CCCCCCC=CCC(C(C(CO
    )N)O)O; CCCCCCC(=O)CCCCCCC=CC[CH](O)[CH]
    (O)[CH](N)CO; CCCCCCC(=O)CCCCCC\C=C\C[C@
    @H](O)[C@H](O)[C@@H](N)CO    		 Decarboxylated Myriocin
    29128 MYC
    CHEMBL164
    DB02375
    ZINC000003874317    		 32 C15 H10 O8 InChI=1S/C15H10O8/c16-6-3
    -7(17)11-10(4-6)23-15(14(
    22)13(11)21)5-1-8(18)12(2
    0)9(19)2-5/h1-4,16-20,22H;
    IKMDFBPHZNJCSN-UHFFFAOYSA-N    		 O=C1c3c(OC(=C1O)c2cc(O)c(O)c(O)c2)cc(O)c
    c3O; c1c(cc(c(c1O)O)O)C2=C(C(=O)c3c(cc(c
    c3O2)O)O)O; Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3
    cc(O)c(O)c(O)c3)O    		 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE;
    2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOPYRAN-4-ONE;
    3,3',4',5,5',7-HEXAHYDROXYFLAVONE;
    MYRICETIN;
    CANNABISCETIN
    29129 MYD
    CHEMBL410744
    ZINC000028864941    		 2 C23 H29 N5 O13 P2 InChI=1S/C23H29N5O13P2/c1
    -10-12-5-38-23(32)14(12)1
    6(29)11(19(10)37-2)3-4-39
    -42(33,34)9-43(35,36)40-6
    -13-17(30)18(31)22(41-13)
    28-8-27-15-20(24)25-7-26-
    21(15)28/h7-8,13,17-18,22
    ,29-31H,3-6,9H2,1-2H3,(H,
    33,34)(H,35,36)(H2,24,25,
    26)/t13-,17-,18-,22-/m1/s
    1;
    AMYUZLUBFKOUEX-JKWAKEATSA-N    		 COc1c(C)c2COC(=O)c2c(O)c1CCO[P](O)(=O)C[
    P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cn
    c5c(N)ncnc45; Cc1c2c(c(c(c1OC)CCOP(=O)(C
    P(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)
    O)O)C(=O)OC2; Cc1c2c(c(c(c1OC)CCO[P@](=O
    )(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@
    H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)OC2; O
    =C5OCc1c5c(O)c(c(OC)c1C)CCOP(=O)(O)CP(=O
    )(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O; COc
    1c(C)c2COC(=O)c2c(O)c1CCO[P@](O)(=O)C[P@
    ](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)
    n4cnc5c(N)ncnc45    		 {[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDRO-ISOBENZOFURAN-5-YL)-ETHYL] ESTER;
    C2-MYCOPHENOLIC ADENINE DINUCLEOTIDE
    29130 MYE
    DB04234
    ZINC000012504234    		 1 C20 H29 Br N2 O4 InChI=1S/C20H29BrN2O4/c1-
    4-5-6-17(12-24)22-19(25)1
    8(11-14(2)3)23-20(26)27-1
    3-15-7-9-16(21)10-8-15/h7
    -10,12,14,17-18H,4-6,11,1
    3H2,1-3H3,(H,22,25)(H,23,
    26)/t17-,18-/m0/s1;
    UEDKSAKLZBMNMA-ROUUACIJSA-N    		 CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccc
    (Br)cc1)C=O; CCCC[C@H](NC(=O)[C@H](CC(C)
    C)NC(=O)OCc1ccc(Br)cc1)C=O; CCCCC(C=O)NC
    (=O)C(CC(C)C)NC(=O)OCc1ccc(cc1)Br; CCCC[
    C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1c
    cc(cc1)Br; Brc1ccc(cc1)COC(=O)NC(C(=O)NC
    (C=O)CCCC)CC(C)C    		 N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE
    29131 MYF
    CHEMBL247484
    DB08230
    ZINC000013520048    		 1 C15 H10 O7 InChI=1S/C15H10O7/c16-7-3
    -8(17)14-9(18)5-12(22-13(
    14)4-7)6-1-10(19)15(21)11
    (20)2-6/h1-5,16-17,19-21H;
    ARSRJFRKVXALTF-UHFFFAOYSA-N    		 O=C1c3c(OC(=C1)c2cc(O)c(O)c(O)c2)cc(O)cc
    3O; c1c(cc(c(c1O)O)O)C2=CC(=O)c3c(cc(cc3
    O2)O)O; Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cc(O)
    c(O)c(O)c3    		 5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE;
    2-(3,4,5-TRIHYDROXYPHENYL)-5,7-DIHYDROXY-4H-1-BENZOPYRAN-4-ONE;
    PENTAHYDROXYFLAVONE
    29132 MYG
    DB03779
    ZINC000100069882    		 1 C12 H23 N O10 InChI=1S/C12H23NO10/c13-3
    -5(16)4(15)2(1-14)22-12(3
    )23-11-9(20)7(18)6(17)8(1
    9)10(11)21/h2-12,14-21H,1
    ,13H2/t2-,3-,4-,5-,6-,7-,
    8-,9+,10-,11-,12-/m1/s1;
    HEPUIGACZYVUCD-YZRQSVRMSA-N    		 C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)
    O)O)O; N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C
    O)O[C@@H]1O[C@H]2[C@H](O)[C@H](O)[C@H](O
    )[C@@H](O)[C@@H]2O; O(C1C(O)C(O)C(O)C(O)
    C1O)C2OC(C(O)C(O)C2N)CO; N[CH]1[CH](O)[C
    H](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](O)[
    CH](O)[CH](O)[CH]2O; C([C@@H]1[C@H]([C@@
    H]([C@H]([C@H](O1)OC2[C@@H]([C@@H](C([C@
    H]([C@@H]2O)O)O)O)O)N)O)O)O    		 (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside;
    GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL;
    (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucoside;
    (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-D-glucoside;
    (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-glucoside
    29133 MYI
    CHEMBL85433
    ZINC000000057162    		 11 C11 H11 N O3 InChI=1S/C11H11NO3/c1-15-
    8-2-3-10-9(5-8)7(6-12-10)
    4-11(13)14/h2-3,5-6,12H,4
    H2,1H3,(H,13,14);
    COCNDHOPIHDTHK-UHFFFAOYSA-N    		 COc1ccc2c(c1)c(c[nH]2)CC(=O)O; COc1ccc2[
    nH]cc(CC(O)=O)c2c1    		 (5-methoxy-1H-indol-3-yl)acetic acid;
    5-methoxy-indole acetate
    29134 MYJ
    CHEMBL107610
    ZINC000025723409    		 2 C7 H7 N O3 InChI=1S/C7H7NO3/c1-5-4-6
    (8(10)11)2-3-7(5)9/h2-4,9
    H,1H3;
    KDQPMQNHVQVVMR-UHFFFAOYSA-N    		 Cc1cc(ccc1O)N(=O)=O; Cc1cc(ccc1O)[N](=O)
    =O; Cc1c(O)ccc(c1)N(=O)=O    		 2-methyl-4-nitrophenol
    29135 MYK 0 C20 H40 N2 O3 InChI=1S/C20H40N2O3/c1-2-
    3-4-5-6-7-8-9-10-11-12-16
    -19(23)22-17-14-13-15-18(
    21)20(24)25/h18H,2-17,21H
    2,1H3,(H,22,23)(H,24,25)/
    t18-/m0/s1;
    XTLFOGNEQSPWGW-SFHVURJKSA-N    		 CCCCCCCCCCCCCC(=O)NCCCC[CH](N)C(O)=O; CC
    CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N; O=C(O)C
    (N)CCCCNC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCC
    CC(=O)NCCCC[C@@H](C(=O)O)N; CCCCCCCCCCCC
    CC(=O)NCCCC[C@H](N)C(O)=O    		 N~6~-tetradecanoyl-L-lysine;
    N6-myristoyl lysine
    29136 MYL
    CHEMBL497719
    ZINC000026175752    		 1 C24 H41 N O10 InChI=1S/C24H41NO10/c1-12
    -9-24(31-7,35-14(3)13(12)
    2)19(28)21(29)25-22-18-17
    (32-11-33-22)20(30-6)23(4
    ,5)16(34-18)8-15(27)10-26
    /h13-20,22,26-28H,1,8-11H
    2,2-7H3,(H,25,29)/t13-,14
    -,15+,16-,17+,18+,19-,20-
    ,22-,24-/m1/s1;
    IJASURGZDJYQGF-RXLGVIKCSA-N    		 CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC
    (CO)O)(C)C)OC)OCO2)O)OC)C; CO[C@@H]1[C@H
    ]2OCO[C@@H](NC(=O)[C@@H](O)[C@]3(CC(=C)[
    C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@
    H](O)CO)C1(C)C; CO[CH]1[CH]2OCO[CH](NC(=
    O)[CH](O)[C]3(CC(=C)[CH](C)[CH](C)O3)OC)
    [CH]2O[CH](C[CH](O)CO)C1(C)C; O=C(NC2OCO
    C1C(OC)C(C(OC12)CC(O)CO)(C)C)C(O)C3(OC)O
    C(C)C(C(=C)/C3)C; C[C@H]1[C@H](O[C@](CC1
    =C)([C@@H](C(=O)N[C@H]2[C@@H]3[C@@H]([C@
    H](C([C@H](O3)C[C@@H](CO)O)(C)C)OC)OCO2)
    O)OC)C    		 Mycalamide A;
    (2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide
    29137 MYM 1 C31 H51 N2 O9 P S InChI=1S/C31H51N2O9PS/c1-
    19-17-31-11-7-20(19)15-22
    (31)29(4)9-6-10-30(5,21(2
    9)16-23(31)34)27(38)44-14
    -13-32-24(35)8-12-33-26(3
    7)25(36)28(2,3)18-42-43(3
    9,40)41/h20-23,25,34,36H,
    1,6-18H2,2-5H3,(H,32,35)(
    H,33,37)(H2,39,40,41)/t20
    -,21-,22-,23+,25-,29+,30+
    ,31+/m0/s1;
    PHQDCKXVLPNCFQ-HHFPKWFXSA-N    		 C(CNC(CCNC(C(C(COP(O)(O)=O)(C)C)O)=O)=O)
    SC(=O)C1(C)CCCC4(C)C1CC(O)C32C4CC(/C(C2)
    =C)CC3; CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)
    NCCC(=O)NCCSC(=O)[C]1(C)CCC[C]2(C)[CH]1C
    [CH](O)[C]34CC[CH](C[CH]23)C(=C)C4; C[C@
    @]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2C[
    C@H](CC3)C(=C)C4)O)(C)C(=O)SCCNC(=O)CCNC
    (=O)[C@@H](C(C)(C)COP(=O)(O)O)O; CC(C)(C
    O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC
    (=O)[C@]1(C)CCC[C@]2(C)[C@@H]1C[C@@H](O)
    [C@@]34CC[C@@H](C[C@@H]23)C(=C)C4; CC12C
    CCC(C1CC(C34C2CC(CC3)C(=C)C4)O)(C)C(=O)S
    CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O    		 S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (5beta,7alpha,8alpha,10alpha,12alpha)-7-hydroxyatis-16-ene-18-thioate
    29138 MYN 1 C6 H12 N4 O2 InChI=1S/C6H12N4O2/c7-4(5
    (11)12)3-1-2-9-6(8)10-3/h
    3-4H,1-2,7H2,(H,11,12)(H3
    ,8,9,10)/t3-,4+/m1/s1;
    XHNWDEHKMJLKGG-DMTCNVIQSA-N    		 N[C@@H]([C@H]1CCNC(=N1)N)C(O)=O; N[CH]([
    CH]1CCNC(=N1)N)C(O)=O; C1CNC(=NC1C(C(=O)
    O)N)N; C1CNC(=N[C@H]1[C@@H](C(=O)O)N)N    		 (2S)-amino[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]ethanoic acid
    29139 MYO 1 C5 H5 N3 O4 InChI=1S/C5H5N3O4/c6-1-2(
    4(9)10)7-8-3(1)5(11)12/h6
    H2,(H,7,8)(H,9,10)(H,11,1
    2);
    IGUCGPRNZVGVNO-UHFFFAOYSA-N    		 c1(c([nH]nc1C(=O)O)C(=O)O)N; Nc1c([nH]nc
    1C(O)=O)C(O)=O    		 4-azanyl-1~{H}-pyrazole-3,5-dicarboxylic acid
    29140 MYP
    DB02243    		 2 C31 H42 N4 O5 S InChI=1S/C31H42N4O5S/c1-2
    -9-26(16-23-41(38,39)28-1
    2-7-4-8-13-28)32-30(36)29
    (24-25-10-5-3-6-11-25)33-
    31(37)35-17-14-27(15-18-3
    5)34-19-21-40-22-20-34/h3
    -8,10-13,16,23,26-27,29H,
    2,9,14-15,17-22,24H2,1H3,
    (H,32,36)(H,33,37)/t26-,2
    9-/m0/s1;
    OFBHNKJTHNHXQT-WNJJXGMVSA-N    		 CCC[C@@H](C=CS(=O)(=O)c1ccccc1)NC(=O)[C@
    H](Cc2ccccc2)NC(=O)N3CCC(CC3)N4CCOCC4; C
    CCC(C=CS(=O)(=O)c1ccccc1)NC(=O)C(Cc2cccc
    c2)NC(=O)N3CCC(CC3)N4CCOCC4; O=S(=O)(c1c
    cccc1)/C=C/C(NC(=O)C(NC(=O)N3CCC(N2CCOCC
    2)CC3)Cc4ccccc4)CCC; CCC[CH](NC(=O)[CH](
    Cc1ccccc1)NC(=O)N2CC[CH](CC2)N3CCOCC3)C=
    C[S](=O)(=O)c4ccccc4; CCC[C@H](NC(=O)[C@
    H](Cc1ccccc1)NC(=O)N2CC[C@@H](CC2)N3CCOC
    C3)/C=C/[S](=O)(=O)c4ccccc4    		 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AMIDE
    29141 MYQ 1 C4 H5 Au O4 S InChI=1S/C4H6O4S.Au/c5-3(
    6)1-2(9)4(7)8;/h2,9H,1H2,
    (H,5,6)(H,7,8);/q;+1/p-1/
    t2-;/m0./s1;
    XJHSMFDIQHVMCY-DKWTVANSSA-M    		 O=C(O)CC(S[Au])C(=O)O; C([C@@H](C(=O)O)S
    [Au])C(=O)O; OC(=O)C[CH](S[Au])C(O)=O; C
    (C(C(=O)O)S[Au])C(=O)O; OC(=O)C[C@H](S[A
    u])C(O)=O    		 (S)-(1,2-DICARBOXYETHYLTHIO)GOLD;
    MYOCRISIN
    29142 MYR
    CHEMBL111077
    DB08231
    ZINC000001530417    		 61 C14 H28 O2 InChI=1S/C14H28O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4(15)16/h2-13H2,1H3,(H,15
    ,16);
    TUNFSRHWOTWDNC-UHFFFAOYSA-N    		 CCCCCCCCCCCCCC(O)=O; CCCCCCCCCCCCCC(=O)O
    ; O=C(O)CCCCCCCCCCCCC    		 MYRISTIC ACID
    29143 MYS
    CHEMBL1234557
    ZINC000001531089    		 0 C15 H32 InChI=1S/C15H32/c1-3-5-7-
    9-11-13-15-14-12-10-8-6-4
    -2/h3-15H2,1-2H3;
    YCOZIPAWZNQLMR-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCC; C(CCCCCC)CCCCCCCC PENTADECANE
    29144 MYT
    CHEMBL934
    DB01011
    ZINC000000001728    		 5 C14 H14 N2 O InChI=1S/C14H14N2O/c1-14(
    2,12-6-4-8-16-10-12)13(17
    )11-5-3-7-15-9-11/h3-10H,
    1-2H3;
    FJLBFSROUSIWMA-UHFFFAOYSA-N    		 O=C(c1cccnc1)C(c2cccnc2)(C)C; CC(C)(c1cc
    cnc1)C(=O)c2cccnc2    		 METYRAPONE
    29145 MYU
    CHEMBL413552
    ZINC000005784821    		 2 C15 H10 O8 InChI=1S/C15H10O8/c16-6-2
    -1-5(3-7(6)17)15-14(22)13
    (21)10-9(23-15)4-8(18)11(
    19)12(10)20/h1-4,16-20,22
    H;
    ZVOLCUVKHLEPEV-UHFFFAOYSA-N    		 c1cc(c(cc1C2=C(C(=O)c3c(cc(c(c3O)O)O)O2)
    O)O)O; Oc1ccc(cc1O)C2=C(O)C(=O)c3c(O)c(O
    )c(O)cc3O2; O=C1c3c(O)c(O)c(O)cc3OC(=C1O
    )c2ccc(O)c(O)c2    		 3,5,6,7-TETRAHYDROXY-2-(3,4-DIHYDROXYPHENYL)-4H-CHROMEN-4-ONE;
    2-(3,4-DIHYDROXYPHENYL)-3,5,6,7-TETRAHYDROXY-4H-1-BENZOPYRAN-4-ONE;
    2-(3,4-DIHYDROXYPHENYL)-4H-CHROMENE-3,5,6,7-TETRAOL;
    QUERCETAGETIN
    29146 MYV
    ZINC000095628051    		 4 C37 H61 N O12 InChI=1S/C37H61NO12/c1-11
    -28-37(43,20-46-36-34(45-
    10)33(44-9)30(41)25(6)48-
    36)17-13-12-14-27(39)22(3
    )18-23(4)32(21(2)15-16-29
    (40)49-28)50-35-31(42)26(
    38(7)8)19-24(5)47-35/h12-
    17,21-26,28,30-36,41-43H,
    11,18-20H2,1-10H3/b14-12+
    ,16-15+,17-13+/t21-,22+,2
    3-,24+,25+,26-,28+,30+,31
    +,32+,33+,34+,35-,36+,37-
    /m0/s1;
    YZYNKVRRUWKKRX-JGPZLTFNSA-N    		 CC[C@@H]1[C@](\C=C\C=C\C(=O)[C@@H](C[C@@
    H]([C@@H]([C@H](\C=C\C(=O)O1)C)O[C@H]2[C
    @@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(CO[C
    @H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC
    )OC)O; CCC1C(C=CC=CC(=O)C(CC(C(C(C=CC(=O
    )O1)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)(COC3C(
    C(C(C(O3)C)O)OC)OC)O; CC[C@H]1OC(=O)\C=C
    \[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]
    ([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\
    C=C\C=C\[C@]1(O)CO[C@@H]3O[C@H](C)[C@@H]
    (O)[C@@H](OC)[C@H]3OC; CC[CH]1OC(=O)C=C[
    CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(
    C)C)[CH](C)C[CH](C)C(=O)C=CC=C[C]1(O)CO[
    CH]3O[CH](C)[CH](O)[CH](OC)[CH]3OC    		 MYCINAMICIN V
    29147 MYW 1 C5 H8 B9 N O2 S InChI=1S/C5H8B9NO2S/c15-1
    8(16,17)3-1-2-5-4-6-8-7(5
    )11(5)9(4,5)10(4,6)12(6,8
    )13(7,8,11)14(9,10,11)12/
    h1-3H2,(H2,15,16,17)/q+1;
    XHKOWSMMXUGPDO-UHFFFAOYSA-N    		 B123B45B167B289B31B823B966B744B622C45[C+
    ]321CCCS(=O)(=O)N; N[S](=O)(=O)CCC[C+]12
    3[B]45[B+]67[B-]89[C@]1%10[B]8%11%12[B]6
    9%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%
    14%15; B123B45B167B289B31B823B966B744B62
    2[C@@]45[C+]321CCCS(=O)(=O)N; N[S](=O)(=
    O)CCC[C+]123[B]45[B+]67[B-]89[C]1%10[B]8
    %11%12[B]69%13[B]47%14[B]25%15[B]3%10%11
    [B]%12%13%14%15    		 Nidocarborane
    29148 MYX
    CHEMBL454568
    DB04741
    ZINC000012504487    		 3 C25 H33 N3 O3 S2 InChI=1S/C25H33N3O3S2/c1-
    16(2)9-7-8-10-17(3)24-28-
    20(15-33-24)25-27-19(14-3
    2-25)11-12-21(30-5)18(4)2
    2(31-6)13-23(26)29/h7-18,
    21H,1-6H3,(H2,26,29)/b9-7
    +,10-8+,12-11+,22-13+/t17
    -,18+,21-/m0/s1;
    XKTFQMCPGMTBMD-FYHMSGCOSA-N    		 CC(C)C=CC=CC(C)c1nc(cs1)c2nc(cs2)C=CC(C(
    C)C(=CC(=O)N)OC)OC; CO[C@@H](\C=C\c1csc(
    n1)c2csc(n2)[C@@H](C)\C=C\C=C\C(C)C)[C@@
    H](C)C(\OC)=C/C(N)=O; O=C(N)\C=C(\OC)C(C
    )C(OC)/C=C/c1nc(sc1)c2nc(sc2)C(\C=C\C=C\
    C(C)C)C; C[C@@H](/C=C/C=C/C(C)C)c1nc(cs1
    )c2nc(cs2)/C=C/[C@@H]([C@@H](C)/C(=C\C(=
    O)N)/OC)OC; CO[CH](C=Cc1csc(n1)c2csc(n2)
    [CH](C)C=CC=CC(C)C)[CH](C)C(OC)=CC(N)=O    		 (2Z,6E)-7-{2'-[(2E,4E)-1,6-DIMETHYLHEPTA-2,4-DIENYL]-2,4'-BI-1,3-THIAZOL-4-YL}-3,5-DIMETHOXY-4-METHYLHEPTA-2,6-DIENAMID E;
    7-[2'-(1,6-DIMETHYL-HEPTA-2,4-DIENYL)-[2,4']BITHIAZOLYL-4-YL]-3,5-DIMETHOXY-4-METHYL-HEPTA-2,6-DIENOIC ACID AMIDE;
    MYXOTHIAZOL
    29149 MYY
    ZINC000016051571    		 0 C33 H65 O8 P InChI=1S/C33H65O8P/c1-3-5
    -7-9-11-13-15-16-18-19-21
    -23-25-27-32(34)39-29-31(
    30-40-42(36,37)38)41-33(3
    5)28-26-24-22-20-17-14-12
    -10-8-6-4-2/h31H,3-30H2,1
    -2H3,(H2,36,37,38)/t31-/m
    1/s1;
    GLOXZZHEZYKXNV-WJOKGBTCSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O
    )OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=
    O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCC
    C; CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(
    O)=O)OC(=O)CCCCCCCCCCCCC; O=P(O)(OCC(OC(
    =O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)
    O; CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O
    C(=O)CCCCCCCCCCCCC    		 (2R)-3-(PHOSPHONOOXY)-2-(TETRADECANOYLOXY)PROPYL PALMITATE
    29150 MYZ
    CHEMBL456732
    ZINC000004529321    		 4 C14 H26 O2 InChI=1S/C14H26O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4(15)16/h5-6H,2-4,7-13H2,
    1H3,(H,15,16)/b6-5-;
    YWWVWXASSLXJHU-WAYWQWQTSA-N    		 CCCC/C=C\CCCCCCCC(=O)O; CCCCC=CCCCCCCCC(
    =O)O; CCCC\C=C/CCCCCCCC(O)=O; CCCCC=CCCC
    CCCCC(O)=O; O=C(O)CCCCCCC\C=C/CCCC    		 Myristoleic acid;
    Z-tetradec-9-enoic acid
    29151 MZ0
    CHEMBL1397797
    ZINC000003861563    		 4 C4 H6 N2 O InChI=1S/C4H6N2O/c7-2-4-1
    -5-3-6-4/h1,3,7H,2H2,(H,5
    ,6);
    QDYTUZCWBJRHKK-UHFFFAOYSA-N    		 c1c([nH]cn1)CO; OCc1cncn1; OCc1[nH]cnc1 1H-imidazol-5-ylmethanol;
    4(5)-(hydroxymethyl)imidazole
    29152 MZ1
    CHEMBL514175
    ZINC000016052443    		 2 C26 H28 F3 N3 O5 S2 InChI=1S/C26H28F3N3O5S2/c
    1-16(30-17(2)33)26(35)31-
    23(11-18-7-4-3-5-8-18)24(
    34)15-32(14-19-9-6-10-38-
    19)39(36,37)25-13-21(28)2
    0(27)12-22(25)29/h3-10,12
    -13,16,23-24,34H,11,14-15
    H2,1-2H3,(H,30,33)(H,31,3
    5)/t16-,23-,24+/m0/s1;
    SQOYURLVDZJWFJ-VVMYJBMMSA-N    		 CC(C(=O)NC(Cc1ccccc1)C(CN(Cc2cccs2)S(=O)
    (=O)c3cc(c(cc3F)F)F)O)NC(=O)C; C[C@@H](C
    (=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](Cc2cc
    cs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)NC(=O)C;
    C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[CH](
    O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F
    ; C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)
    [C@H](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(
    F)cc3F; O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)
    C(NC(=O)C)C)Cc2ccccc2)c3cc(F)c(F)cc3F    		 N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L-ALANINAMIDE
    29153 MZ2
    ZINC000016052444    		 2 C26 H24 F6 N2 O4 S2 InChI=1S/C26H24F6N2O4S2/c
    1-16(26(30,31)32)10-25(36
    )33-22(11-17-6-3-2-4-7-17
    )23(35)15-34(14-18-8-5-9-
    39-18)40(37,38)24-13-20(2
    8)19(27)12-21(24)29/h2-10
    ,12-13,22-23,35H,11,14-15
    H2,1H3,(H,33,36)/b16-10+/
    t22-,23+/m0/s1;
    ZDEYHQOBNVRHPY-POAKBVNNSA-N    		 CC(=CC(=O)NC(Cc1ccccc1)C(CN(Cc2cccs2)S(=
    O)(=O)c3cc(c(cc3F)F)F)O)C(F)(F)F; CC(=CC
    (=O)N[CH](Cc1ccccc1)[CH](O)CN(Cc2sccc2)[
    S](=O)(=O)c3cc(F)c(F)cc3F)C(F)(F)F; O=S(
    =O)(N(Cc1sccc1)CC(O)C(NC(=O)\C=C(/C)C(F)
    (F)F)Cc2ccccc2)c3cc(F)c(F)cc3F; C/C(=C\C
    (=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](Cc2cc
    cs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)/C(F)(F)F
    ; CC(=C\C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C
    N(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F)/C
    (F)(F)F    		 (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TRIFLUORO-3-METHYLBUT-2-ENAMIDE
    29154 MZ3
    CHEMBL475279
    ZINC000016052445    		 2 C30 H31 F N2 O5 S2 InChI=1S/C30H31FN2O5S2/c1
    -21-26(14-7-15-27(21)31)3
    0(35)32-28(17-22-9-4-3-5-
    10-22)29(34)20-33(19-24-1
    2-8-16-39-24)40(36,37)25-
    13-6-11-23(18-25)38-2/h3-
    16,18,28-29,34H,17,19-20H
    2,1-2H3,(H,32,35)/t28-,29
    +/m0/s1;
    AXUYLLZCOSCKTG-URLMMPGGSA-N    		 COc1cccc(c1)[S](=O)(=O)N(C[CH](O)[CH](Cc
    2ccccc2)NC(=O)c3cccc(F)c3C)Cc4sccc4; COc
    1cccc(c1)[S](=O)(=O)N(C[C@@H](O)[C@H](Cc
    2ccccc2)NC(=O)c3cccc(F)c3C)Cc4sccc4; Cc1
    c(cccc1F)C(=O)N[C@@H](Cc2ccccc2)[C@@H](C
    [N@](Cc3cccs3)S(=O)(=O)c4cccc(c4)OC)O; O
    =S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)c2cccc(F)
    c2C)Cc3ccccc3)c4cccc(OC)c4; Cc1c(cccc1F)
    C(=O)NC(Cc2ccccc2)C(CN(Cc3cccs3)S(=O)(=O
    )c4cccc(c4)OC)O    		 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3-FLUORO-2-METHYLBENZAMIDE
    29155 MZ4
    CHEMBL472844
    ZINC000016052446    		 2 C29 H30 N2 O7 S2 InChI=1S/C29H30N2O7S2/c1-
    38-22-9-5-11-24(17-22)40(
    36,37)31(18-23-10-6-14-39
    -23)19-28(34)25(15-20-7-3
    -2-4-8-20)30-29(35)21-12-
    13-26(32)27(33)16-21/h2-1
    4,16-17,25,28,32-34H,15,1
    8-19H2,1H3,(H,30,35)/t25-
    ,28+/m0/s1;
    VEWOLYUNGFMYJI-LBNVMWSVSA-N    		 COc1cccc(c1)S(=O)(=O)[N@@](Cc2cccs2)C[C@
    H]([C@H](Cc3ccccc3)NC(=O)c4ccc(c(c4)O)O)
    O; COc1cccc(c1)[S](=O)(=O)N(C[CH](O)[CH]
    (Cc2ccccc2)NC(=O)c3ccc(O)c(O)c3)Cc4sccc4
    ; O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)c2ccc(
    O)c(O)c2)Cc3ccccc3)c4cccc(OC)c4; COc1ccc
    c(c1)S(=O)(=O)N(Cc2cccs2)CC(C(Cc3ccccc3)
    NC(=O)c4ccc(c(c4)O)O)O; COc1cccc(c1)[S](
    =O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O
    )c3ccc(O)c(O)c3)Cc4sccc4    		 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3,4-DIHYDROXYBENZAMIDE
    29156 MZ5
    ZINC000016052447    		 2 C27 H37 N3 O5 S2 InChI=1S/C27H37N3O5S2/c1-
    5-19(4)15-30(37(34,35)21-
    11-12-22-25(14-21)36-17-2
    8-22)16-24(31)23(13-20-9-
    7-6-8-10-20)29-27(33)26(3
    2)18(2)3/h6-12,14,17-19,2
    3-24,26,31-32H,5,13,15-16
    H2,1-4H3,(H,29,33)/t19-,2
    3-,24+,26-/m0/s1;
    FGPQFSNHIAFDDH-VSTDWJMWSA-N    		 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)C)O)
    O)S(=O)(=O)c2ccc3c(c2)scn3; CC[C@H](C)C[
    N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](
    C(C)C)O)O)S(=O)(=O)c2ccc3c(c2)scn3; CC[C
    H](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH
    ](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2; O=C(
    NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2c
    cc3ncsc3c2)C(O)C(C)C; CC[C@H](C)CN(C[C@@
    H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)
    C)[S](=O)(=O)c2ccc3ncsc3c2    		 (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDROXY-3-METHYLBUTANAMIDE
    29157 MZ6
    ZINC000016052448    		 2 C29 H33 N3 O5 S2 InChI=1S/C29H33N3O5S2/c1-
    3-20(2)17-32(39(36,37)24-
    12-13-25-28(16-24)38-19-3
    0-25)18-27(34)26(14-21-8-
    5-4-6-9-21)31-29(35)22-10
    -7-11-23(33)15-22/h4-13,1
    5-16,19-20,26-27,33-34H,3
    ,14,17-18H2,1-2H3,(H,31,3
    5)/t20-,26-,27+/m0/s1;
    OIOKJSPMDFSKEA-SQMFLSJESA-N    		 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)
    O)O)S(=O)(=O)c3ccc4c(c3)scn4; CC[C@H](C)
    C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cc
    cc(c2)O)O)S(=O)(=O)c3ccc4c(c3)scn4; CC[C
    @H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O
    )c2cccc(O)c2)[S](=O)(=O)c3ccc4ncsc4c3; O
    =C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CC(C)
    CC)S(=O)(=O)c3ccc4ncsc4c3; CC[CH](C)CN(C
    [CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2)
    [S](=O)(=O)c3ccc4ncsc4c3    		 N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-3-HYDROXYBENZAMIDE
    29158 MZ7
    CHEMBL514810
    ZINC000016052449    		 2 C29 H40 N4 O5 S2 InChI=1S/C29H40N4O5S2/c1-
    5-6-10-15-33(40(37,38)23-
    13-14-24-27(17-23)39-19-3
    0-24)18-26(35)25(16-22-11
    -8-7-9-12-22)32-29(36)28(
    20(2)3)31-21(4)34/h7-9,11
    -14,17,19-20,25-26,28,35H
    ,5-6,10,15-16,18H2,1-4H3,
    (H,31,34)(H,32,36)/t25-,2
    6+,28-/m0/s1;
    KSHUKVXBNWNYNR-REUBFRLUSA-N    		 CCCCCN(CC(C(Cc1ccccc1)NC(=O)C(C(C)C)NC(=
    O)C)O)S(=O)(=O)c2ccc3c(c2)scn3; CCCCCN(C
    [CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(C)=O
    )C(C)C)[S](=O)(=O)c2ccc3ncsc3c2; CCCCCN(
    C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N
    C(C)=O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2; C
    CCCC[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[
    C@H](C(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2
    )scn3; O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(C
    CCCC)S(=O)(=O)c2ccc3ncsc3c2)C(C)C)C    		 N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE
    29159 MZ8
    CHEMBL457783
    ZINC000016052450    		 2 C28 H31 N3 O5 S2 InChI=1S/C28H31N3O5S2/c1-
    19(2)16-31(38(35,36)23-11
    -12-24-27(15-23)37-18-29-
    24)17-26(33)25(13-20-7-4-
    3-5-8-20)30-28(34)21-9-6-
    10-22(32)14-21/h3-12,14-1
    5,18-19,25-26,32-33H,13,1
    6-17H2,1-2H3,(H,30,34)/t2
    5-,26+/m0/s1;
    MQZZULHKSPXDHA-IZZNHLLZSA-N    		 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O
    )c2cccc(c2)O)O)S(=O)(=O)c3ccc4c(c3)scn4;
    CC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)
    O)O)S(=O)(=O)c3ccc4c(c3)scn4; CC(C)CN(C[
    C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c
    2)[S](=O)(=O)c3ccc4ncsc4c3; CC(C)CN(C[CH
    ](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S]
    (=O)(=O)c3ccc4ncsc4c3; O=C(c1cccc(O)c1)N
    C(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc
    4ncsc4c3    		 N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-3-HYDROXYBENZAMIDE
    29160 MZ9
    ZINC000043151755    		 2 C28 H40 N2 O6 S InChI=1S/C28H40N2O6S/c1-5
    -21(3)19-30(37(34,35)25-1
    5-13-24(36-4)14-16-25)20-
    27(32)26(18-22-10-8-7-9-1
    1-22)29-28(33)17-12-23(31
    )6-2/h7-11,13-16,21,26-27
    ,32H,5-6,12,17-20H2,1-4H3
    ,(H,29,33)/t21-,26-,27+/m
    0/s1;
    JJMPZKDTRWEIEO-NJTBCWBZSA-N    		 O=C(CC)CCC(=O)NC(Cc1ccccc1)C(O)CN(S(=O)(
    =O)c2ccc(OC)cc2)CC(C)CC; CC[C@H](C)C[N@@
    ](C[C@H]([C@H](Cc1ccccc1)NC(=O)CCC(=O)CC
    )O)S(=O)(=O)c2ccc(cc2)OC; CCC(C)CN(CC(C(
    Cc1ccccc1)NC(=O)CCC(=O)CC)O)S(=O)(=O)c2c
    cc(cc2)OC; CC[CH](C)CN(C[CH](O)[CH](Cc1c
    cccc1)NC(=O)CCC(=O)CC)[S](=O)(=O)c2ccc(O
    C)cc2; CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1c
    cccc1)NC(=O)CCC(=O)CC)[S](=O)(=O)c2ccc(O
    C)cc2    		 N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(4-METHOXYPHENYL)SULFONYL][(2S)-2-METHYLBUTYL]AMINO}PROPYL]-4-OXOHEXANAMIDE
    29161 MZA
    CHEMBL1615104
    ZINC000064746623    		 1 C23 H21 Cl F N3 O3 S InChI=1S/C23H21ClFN3O3S/c
    24-17-4-1-15-12-18(5-2-14
    (15)11-17)32(30,31)27-20-
    8-10-28(23(20)29)21-6-3-1
    6-13-26-9-7-19(16)22(21)2
    5/h1-6,11-12,20,26-27H,7-
    10,13H2/t20-/m0/s1;
    BJOZEZZETKKCMQ-FQEVSTJZSA-N    		 Fc1c2CCNCc2ccc1N3CC[CH](N[S](=O)(=O)c4cc
    c5cc(Cl)ccc5c4)C3=O; c1cc(cc2c1cc(cc2)Cl
    )S(=O)(=O)NC3CCN(C3=O)c4ccc5c(c4F)CCNC5;
    c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCN
    (C3=O)c4ccc5c(c4F)CCNC5; Fc1c2CCNCc2ccc1
    N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
    )C3=O    		 6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE
    29162 MZB
    ZINC000031415784    		 1 C6 H13 N O4 S InChI=1S/C6H13NO4S/c1-12(
    11)6-2(7)3(8)4(9)5(6)10/h
    2-6,8-10H,7H2,1H3/t2-,3+,
    4+,5+,6+,12+/m0/s1;
    ZJFKRRRXLLAUHQ-DMRLTRFVSA-N    		 C[S@@](=O)[C@@H]1[C@@H](N)[C@@H](O)[C@@H
    ](O)[C@H]1O; O=S(C1C(O)C(O)C(O)C1N)C; CS
    (=O)C1C(C(C(C1O)O)O)N; C[S](=O)[CH]1[CH]
    (N)[CH](O)[CH](O)[CH]1O; C[S@@](=O)[C@@H
    ]1[C@H]([C@H]([C@H]([C@H]1O)O)O)N    		 (1R,2R,3R,4S,5R)-4-amino-5-[(R)-methylsulfinyl]cyclopentane-1,2,3-triol;
    MANNOSTATIN B
    29163 MZC
    CHEMBL504585
    ZINC000002567732    		 3 C14 H17 N3 O3 InChI=1S/C14H17N3O3/c1-9(
    18)15-6-5-10-8-16-13-4-3-
    11(7-12(10)13)17-14(19)20
    -2/h3-4,7-8,16H,5-6H2,1-2
    H3,(H,15,18)(H,17,19);
    MPZVHKLZCUEJFO-UHFFFAOYSA-N    		 CC(=O)NCCc1c[nH]c2c1cc(cc2)NC(=O)OC; O=C
    (OC)Nc1cc2c(cc1)ncc2CCNC(=O)C; COC(=O)Nc
    1ccc2[nH]cc(CCNC(C)=O)c2c1    		 methyl {3-[2-(acetylamino)ethyl]-1H-indol-5-yl}carbamate
    29164 MZD 1 C31 H51 N2 O10 P S InChI=1S/C31H51N2O10PS/c1
    -27(2,17-42-44(39,40)41)2
    4(36)25(37)33-10-7-22(35)
    32-11-12-45-26(38)29(4)9-
    6-8-28(3)20(29)14-21(34)3
    1-15-18-13-19(23(28)31)43
    -30(18,5)16-31/h18-21,23-
    24,34,36H,6-17H2,1-5H3,(H
    ,32,35)(H,33,37)(H2,39,40
    ,41)/t18-,19+,20+,21-,23+
    ,24+,28-,29-,30+,31+/m1/s
    1;
    WNJOABVUVJTUCG-HDNPFTGKSA-N    		 CC12CCCC(C1CC(C34C2C5CC(C3)C(C4)(O5)C)O)
    (C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)O)O; CC(C)(CO[P](O)(O)=O)[C@@H](O)C(
    =O)NCCC(=O)NCCSC(=O)[C@]1(C)CCC[C@]2(C)[
    C@@H]1C[C@@H](O)[C@]34C[C@H]5C[C@H](O[C@
    @]5(C)C3)[C@@H]24; C[C@@]12CCC[C@@]([C@H
    ]1C[C@H]([C@]34[C@H]2[C@@H]5C[C@H](C3)[C
    @](C4)(O5)C)O)(C)C(=O)SCCNC(=O)CCNC(=O)[
    C@@H](C(C)(C)COP(=O)(O)O)O; C3C15C(C2(CC
    CC(C)(C2CC1O)C(=O)SCCNC(=O)CCNC(C(C(COP(
    O)(O)=O)(C)C)O)=O)C)C4OC3(C)C(C4)C5; CC(
    C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCC
    SC(=O)[C]1(C)CCC[C]2(C)[CH]1C[CH](O)[C]3
    4C[CH]5C[CH](O[C]5(C)C3)[CH]24    		 S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (5beta,7alpha,8alpha,10alpha,11alpha,13alpha)-7-hydroxy-11,16-epoxykaurane-18-thioate
    29165 MZE
    CHEMBL5193920    		 1 C33 H42 N8 O4 S InChI=1S/C33H42N8O4S/c1-3
    3(2,3)39-32(43)38-26-13-1
    5-41(16-14-26)31(42)28(18
    -21-7-4-10-24(17-21)29(34
    )35)40-46(44,45)27-12-6-9
    -23(20-27)22-8-5-11-25(19
    -22)30(36)37/h4-12,17,19-
    20,26,28,40H,13-16,18H2,1
    -3H3,(H3,34,35)(H3,36,37)
    (H2,38,39,43)/t28-/m0/s1;
    JFMRSUSVFPNDAU-NDEPHWFRSA-N    		 CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)C(Cc2cccc(
    c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4cccc(c4)
    C(=N)N; CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[C
    @H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc
    (c3)c4cccc(c4)C(N)=N; CC(C)(C)NC(=O)NC1C
    CN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](
    =O)(=O)c3cccc(c3)c4cccc(c4)C(N)=N; [H]/N
    =C(\c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)NC(
    =O)NC(C)(C)C)NS(=O)(=O)c3cccc(c3)c4cccc(
    c4)/C(=N\[H])/N)/N    		 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea
    29166 MZF 1 C11 H8 Br N3 O3 InChI=1S/C11H8BrN3O3/c12-
    6-1-2-8-7(3-6)10(16)11(17
    )15(8)4-9-13-5-18-14-9/h1
    -3,5,10,16H,4H2/t10-/m1/s
    1;
    LYOFEJVGYOXWIE-SNVBAGLBSA-N    		 c1cc2c(cc1Br)[C@H](C(=O)N2Cc3ncon3)O; O[
    CH]1C(=O)N(Cc2nocn2)c3ccc(Br)cc13; O[C@H
    ]1C(=O)N(Cc2nocn2)c3ccc(Br)cc13; Brc1cc2
    C(O)C(=O)N(Cc3ncon3)c2cc1; c1cc2c(cc1Br)
    C(C(=O)N2Cc3ncon3)O    		 (3R)-5-bromo-3-hydroxy-1-[(1,2,4-oxadiazol-3-yl)methyl]-1,3-dihydro-2H-indol-2-one
    29167 MZG
    CHEMBL194121
    ZINC000000404328    		 2 C7 H7 Cl O InChI=1S/C7H7ClO/c1-5-4-6
    (8)2-3-7(5)9/h2-4,9H,1H3;
    RHPUJHQBPORFGV-UHFFFAOYSA-N    		 Cc1cc(Cl)ccc1O; c1cc(cc(C)c1O)Cl; Cc1cc(
    ccc1O)Cl    		 4-chloro-2-methylphenol
    29168 MZH 0 C10 H12 N2 O5 InChI=1S/C10H12N2O5/c13-7
    -1-2-8(14)11(7)5-17-6-12-
    9(15)3-4-10(12)16/h1-6H2;
    QIKFOEHAAPDKRH-UHFFFAOYSA-N    		 O=C1N(C(=O)CC1)COCN2C(=O)CCC2=O; C1CC(=O
    )N(C1=O)COCN2C(=O)CCC2=O; O=C1CCC(=O)N1C
    OCN2C(=O)CCC2=O    		 1,1'-(oxydimethanediyl)dipyrrolidine-2,5-dione
    29169 MZI 1 C20 H22 Cl N5 O4 InChI=1S/C20H22ClN5O4/c1-
    14(27)30-13-19(28)22-16-4
    -2-15(3-5-16)12-20(29)26-
    10-8-25(9-11-26)18-7-6-17
    (21)23-24-18/h2-7H,8-13H2
    ,1H3,(H,22,28);
    MASGWEOQCQKQCO-UHFFFAOYSA-N    		 CC(=O)OCC(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3cc
    c(Cl)nn3)cc1; CC(=O)OCC(=O)Nc1ccc(cc1)CC
    (=O)N2CCN(CC2)c3ccc(nn3)Cl; O=C(Cc1ccc(N
    C(=O)COC(C)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1    		 2-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}anilino)-2-oxoethyl acetate
    29170 MZJ
    CHEMBL4072833
    DB15170
    ZINC000205623965    		 1 C25 H27 N5 O2 InChI=1S/C25H27N5O2/c1-2-
    22(31)30-14-12-18(13-15-3
    0)16-27-25-23(24(26)28-17
    -29-25)19-8-10-21(11-9-19
    )32-20-6-4-3-5-7-20/h2-11
    ,17-18H,1,12-16H2,(H3,26,
    27,28,29);
    QUIWHXQETADMGN-UHFFFAOYSA-N    		 Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1c3ccc(Oc4
    ccccc4)cc3; C=CC(=O)N1CCC(CC1)CNc2c(c(nc
    n2)N)c3ccc(cc3)Oc4ccccc4; n1c(c(c(nc1)N)
    c2ccc(cc2)Oc3ccccc3)NCC4CCN(C(=O)[C@H]=C
    )CC4    		 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one;
    Evobrutinib
    29171 MZK
    CHEMBL1222153
    ZINC000058582132    		 2 C16 H12 F3 N O InChI=1S/C16H12F3NO/c17-1
    6(18,19)13-5-1-10(2-6-13)
    11-3-7-14-12(9-11)4-8-15(
    21)20-14/h1-3,5-7,9H,4,8H
    2,(H,20,21);
    WNVWLPPJRMIRBG-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(cc1)c2ccc3NC(=O)CCc3c2; c1
    cc(ccc1c2ccc3c(c2)CCC(=O)N3)C(F)(F)F    		 6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-quinolin-2-one
    29172 MZL
    CHEMBL1234565
    ZINC000058649974    		 1 C22 H19 N5 O InChI=1S/C22H19N5O/c1-2-1
    9-13-21(16-5-3-11-23-14-1
    6)26-27(19)20-9-7-18(8-10
    -20)25-22(28)17-6-4-12-24
    -15-17/h3-15H,2H2,1H3,(H,
    25,28);
    CCAFHMPMIJBDRP-UHFFFAOYSA-N    		 O=C(c1cccnc1)Nc2ccc(cc2)n3nc(cc3CC)c4ccc
    nc4; CCc1cc(nn1c2ccc(cc2)NC(=O)c3cccnc3)
    c4cccnc4; CCc1cc(nn1c2ccc(NC(=O)c3cccnc3
    )cc2)c4cccnc4    		 N-[4-(5-ethyl-3-pyridin-3-yl-1H-pyrazol-1-yl)phenyl]pyridine-3-carboxamide
    29173 MZM
    CHEMBL288100
    ZINC000012503151    		 17 C5 H8 N4 O3 S2 InChI=1S/C5H8N4O3S2/c1-3(
    10)7-4-9(2)8-5(13-4)14(6,
    11)12/h1-2H3,(H2,6,11,12)
    /b7-4-;
    FLOSMHQXBMRNHR-DAXSKMNVSA-N    		 CC(=O)/N=C\1/N(N=C(S1)S(=O)(=O)N)C; CC(=
    O)N=C1N(N=C(S1)S(=O)(=O)N)C; CN1N=C(SC1=
    NC(C)=O)[S](N)(=O)=O; NS(=O)(=O)C=1S/C(N
    (N=1)C)=N\C(=O)C    		 N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide;
    Methazolamide
    29174 MZN 1 C21 H20 F N3 O3 InChI=1S/C21H20FN3O3/c1-2
    -19(27)25-7-6-12(11-25)16
    -8-13-10-23-17(9-14(13)21
    (28)24-16)20-15(22)4-3-5-
    18(20)26/h3-5,9-10,12,26H
    ,2,6-8,11H2,1H3/t12-/m1/s
    1;
    RWOYGQRZJZBHOJ-GFCCVEGCSA-N    		 CCC(=O)N1CC[C@H](C1)C2=NC(=O)c3cc(ncc3C2
    )c4c(O)cccc4F; CCC(=O)N1CCC(C1)C2=NC(=O)
    c3cc(ncc3C2)c4c(cccc4F)O; CCC(=O)N1CC[C@
    H](C1)C2=NC(=O)c3cc(ncc3C2)c4c(cccc4F)O;
    CCC(=O)N1CC[CH](C1)C2=NC(=O)c3cc(ncc3C2
    )c4c(O)cccc4F    		 7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one
    29175 MZO
    CHEMBL484385
    ZINC000000031969    		 1 C12 H11 N5 O InChI=1S/C12H11N5O/c1-18-
    9-4-2-3-8(5-9)17-12-10-11
    (14-6-13-10)15-7-16-12/h2
    -7H,1H3,(H2,13,14,15,16,1
    7);
    AXPCHVXFDHPTBW-UHFFFAOYSA-N    		 COc1cccc(c1)Nc2c3c([nH]cn3)ncn2; n2c1c(n
    cn1)c(nc2)Nc3cccc(OC)c3; COc1cccc(Nc2ncn
    c3[nH]cnc23)c1    		 N-(3-methoxyphenyl)-9H-purin-6-amine
    29176 MZP
    DB01945    		 4 C9 H12 N3 O9 P InChI=1S/C9H14N3O9P/c10-7
    (15)4-8(16)12(2-11-4)9-6(
    14)5(13)3(21-9)1-20-22(17
    ,18)19/h2-3,5-6,9,13-14,1
    6H,1H2,(H2,10,15)(H2,17,1
    8,19)/p-2/t3-,5-,6-,9-/m1
    /s1;
    KTKAFSMJDTUUAN-UUOKFMHZSA-L    		 c1[nH+]c(c(n1[C@H]2[C@@H]([C@@H]([C@H](O
    2)COP(=O)([O-])[O-])O)O)[O-])C(=O)N; NC(
    =O)c1[nH+]cn([CH]2O[CH](CO[P]([O-])([O-]
    )=O)[CH](O)[CH]2O)c1[O-]; NC(=O)c1[nH+]c
    n([C@@H]2O[C@H](CO[P]([O-])([O-])=O)[C@@
    H](O)[C@H]2O)c1[O-]; c1[nH+]c(c(n1C2C(C(
    C(O2)COP(=O)([O-])[O-])O)O)[O-])C(=O)N;
    [O-]P([O-])(=O)OCC2OC(n1c[nH+]c(C(=O)N)c
    1[O-])C(O)C2O    		 4-CARBAMOYL-1-BETA-D-RIBOFURANOSYL-IMIDAZOLIUM-5-OLATE-5'-PHOSPHATE
    29177 MZQ 1 C22 H20 F2 N2 O2 InChI=1S/C22H20F2N2O2/c1-
    2-21(27)26-8-7-15(12-26)2
    0-10-14-4-3-13(9-18(14)22
    (28)25-20)17-6-5-16(23)11
    -19(17)24/h3-6,9,11,15H,2
    ,7-8,10,12H2,1H3/t15-/m1/
    s1;
    ZVHLLUCPMIPZMN-OAHLLOKOSA-N    		 CCC(=O)N1CC[C@H](C1)C2=NC(=O)c3cc(ccc3C2
    )c4ccc(F)cc4F; CCC(=O)N1CCC(C1)C2=NC(=O)
    c3cc(ccc3C2)c4ccc(cc4F)F; CCC(=O)N1CC[C@
    H](C1)C2=NC(=O)c3cc(ccc3C2)c4ccc(cc4F)F;
    CCC(=O)N1CC[CH](C1)C2=NC(=O)c3cc(ccc3C2
    )c4ccc(F)cc4F    		 7-[2,4-bis(fluoranyl)phenyl]-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-isoquinolin-1-one
    29178 MZR
    CHEMBL245019
    DB12617
    ZINC000003812887    		 2 C9 H13 N3 O6 InChI=1S/C9H13N3O6/c10-7(
    16)4-8(17)12(2-11-4)9-6(1
    5)5(14)3(1-13)18-9/h2-3,5
    -6,9,13-15,17H,1H2,(H2,10
    ,16)/t3-,5-,6-,9-/m1/s1;
    HZQDCMWJEBCWBR-UUOKFMHZSA-N    		 O=C(c1ncn(c1O)C2OC(C(O)C2O)CO)N; NC(=O)c
    1ncn([CH]2O[CH](CO)[CH](O)[CH]2O)c1O; c1
    nc(c(n1C2C(C(C(O2)CO)O)O)O)C(=O)N; NC(=O
    )c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
    )c1O; c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H]
    (O2)CO)O)O)O)C(=O)N    		 5-hydroxy-1-(beta-D-ribofuranosyl)-1H-imidazole-4-carboxamide;
    Mizoribine
    29179 MZS
    ZINC000004858137    		 1 C12 H9 F N2 O4 InChI=1S/C12H9FN2O4/c13-8
    -3-1-7(2-4-8)6-15-10(12(1
    8)19)5-9(14-15)11(16)17/h
    1-5H,6H2,(H,16,17)(H,18,1
    9);
    YYCGCLWGMQYTDZ-UHFFFAOYSA-N    		 OC(=O)c1cc(n(Cc2ccc(F)cc2)n1)C(O)=O; c1c
    c(ccc1Cn2c(cc(n2)C(=O)O)C(=O)O)F; O=C(O)
    c1cc(nn1Cc2ccc(F)cc2)C(=O)O    		 1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
    29180 MZT
    ZINC000098209198    		 1 C8 H18 N O2 InChI=1S/C8H17NO2/c1-7(9(
    2,3)4)5-6-8(10)11/h7H,5-6
    H2,1-4H3/p+1/t7-/m1/s1;
    RXHVPPWXTMHWGY-SSDOTTSWSA-O    		 CC(CCC(=O)O)[N+](C)(C)C; C[CH](CCC(O)=O)
    [N+](C)(C)C; O=C(O)CCC([N+](C)(C)C)C; C[
    C@H](CCC(=O)O)[N+](C)(C)C; C[C@H](CCC(O)
    =O)[N+](C)(C)C    		 4-(Trimethylammonio)pentanoic acid
    29181 MZU 1 C9 H14 N3 O9 P InChI=1S/C9H14N3O9P/c10-3
    -4(11-12-5(3)9(15)16)8-7(
    14)6(13)2(21-8)1-20-22(17
    ,18)19/h2,6-8,13-14H,1,10
    H2,(H,11,12)(H,15,16)(H2,
    17,18,19)/t2-,6-,7-,8+/m1
    /s1;
    KFBPDQGSYVBBLS-UOQNBVRUSA-N    		 C(C1C(C(C(O1)c2c(c([nH]n2)C(=O)O)N)O)O)O
    P(=O)(O)O; Nc1c([nH]nc1[CH]2O[CH](CO[P](
    O)(O)=O)[CH](O)[CH]2O)C(O)=O; Nc1c([nH]n
    c1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@H]2O)C(O)=O; C([C@@H]1[C@H]([C@H]([C@@
    H](O1)c2c(c([nH]n2)C(=O)O)N)O)O)OP(=O)(O
    )O    		 4-azanyl-3-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-1~{H}-pyrazole-5-carboxylic acid
    29182 MZV 4 C20 H13 F3 N6 O InChI=1S/C20H13F3N6O/c21-
    20(22,23)15-9-13(17-6-1-2
    -7-24-17)8-14(10-15)19(30
    )25-16-5-3-4-12(11-16)18-
    26-28-29-27-18/h1-11H,(H,
    25,30)(H,26,27,28,29);
    AFOAIUFQFZTYOF-UHFFFAOYSA-N    		 c3(cc(cc(C(Nc2cc(c1nnnn1)ccc2)=O)c3)C(F)
    (F)F)c4ncccc4; FC(F)(F)c1cc(cc(c1)c2cccc
    n2)C(=O)Nc3cccc(c3)c4[nH]nnn4; c1ccnc(c1
    )c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cccc(c3)c4[
    nH]nnn4    		 3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide
    29183 MZW
    CHEMBL568688
    ZINC000017744087    		 1 C4 H7 N3 S InChI=1S/C4H7N3S/c1-2-3-6
    -7-4(5)8-3/h2H2,1H3,(H2,5
    ,7);
    QXTRPGAMVIONMK-UHFFFAOYSA-N    		 CCc1nnc(s1)N; CCc1sc(N)nn1 5-ethyl-1,3,4-thiadiazol-2-amine
    29184 MZX
    CHEMBL493174
    ZINC000008817671    		 8 C12 H13 N O3 InChI=1S/C12H13NO3/c1-7-6
    -10(14)13-12-9(16-3)5-4-8
    (15-2)11(7)12/h4-6H,1-3H3
    ,(H,13,14);
    BUHDAIGNGIXQJO-UHFFFAOYSA-N    		 O=C2C=C(c1c(OC)ccc(OC)c1N2)C; COc1ccc(OC
    )c2C(=CC(=O)Nc12)C; CC1=CC(=O)Nc2c1c(ccc
    2OC)OC    		 5,8-dimethoxy-4-methylquinolin-2(1H)-one
    29185 MZY
    CHEMBL3260774
    ZINC000004529297    		 3 C3 H4 N2 S InChI=1S/C3H4N2S/c6-3-4-1
    -2-5-3/h1-2H,(H2,4,5,6);
    OXFSTTJBVAAALW-UHFFFAOYSA-N    		 C1=CNC(=S)N1; S=C1NC=CN1 1,3-dihydroimidazole-2-thione;
    2-Mercaptoimidazole
    29186 MZZ 1 C10 H9 N3 O InChI=1S/C10H9N3O/c11-9-3
    -1-8(2-4-9)10(14)13-6-5-1
    2-7-13/h1-7H,11H2;
    HFAQMYBPGXYUBH-UHFFFAOYSA-N    		 Nc1ccc(cc1)C(=O)n2ccnc2; O=C(c1ccc(N)cc1
    )n2ccnc2; c1cc(ccc1C(=O)n2ccnc2)N    		 (4-aminophenyl)-imidazol-1-yl-methanone
    29187 N
    ZINC000005850787    		 18 C5 H11 O7 P InChI=1S/C5H11O7P/c6-3-1-
    11-4(5(3)7)2-12-13(8,9)10
    /h3-7H,1-2H2,(H2,8,9,10)/
    t3-,4+,5-/m0/s1;
    CYZZKTRFOOKUMT-LMVFSUKVSA-N    		 O=P(OCC1OCC(O)C1O)(O)O; O[CH]1CO[CH](CO[
    P](O)(O)=O)[CH]1O; C1C(C(C(O1)COP(=O)(O)
    O)O)O; O[C@H]1CO[C@H](CO[P](O)(O)=O)[C@H
    ]1O; C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)
    O)O)O    		 ANY 5'-MONOPHOSPHATE NUCLEOTIDE;
    1-DEOXY-RIBOFURANOSE-5'-PHOSPHATE
    29188 N00 1 C16 H14 Cl N O2 InChI=1S/C16H14ClNO2/c1-8
    -11(9(2)16(19)20)4-5-12-1
    3-7-10(17)3-6-14(13)18-15
    (8)12/h3-7,9,18H,1-2H3,(H
    ,19,20)/t9-/m1/s1;
    ISYVWNKBJIDJSU-SECBINFHSA-N    		 O=C(O)C(C)c1ccc2c3cc(Cl)ccc3[NH]c2c1C; C
    [C@@H](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)
    c1C; Cc1c(ccc2c1[nH]c3c2cc(cc3)Cl)C(C)C(
    =O)O; Cc1c(ccc2c1[nH]c3c2cc(cc3)Cl)[C@@H
    ](C)C(=O)O; C[CH](C(O)=O)c1ccc2c([nH]c3c
    cc(Cl)cc23)c1C    		 (2R)-2-(6-chloro-1-methyl-9H-carbazol-2-yl)propanoic acid
    29189 N01 3 C22 H26 N6 O17 P3 InChI=1S/C22H29N6O17P3/c1
    -10(29)11-3-2-4-27(5-11)2
    1-17(32)15(30)12(42-21)6-
    40-47(36,37)45-48(38,39)4
    1-7-13-16(31)18(44-46(33,
    34)35)22(43-13)28-9-26-14
    -19(23)24-8-25-20(14)28/h
    2-5,8-9,12-13,15-18,21-22
    ,30-32H,6-7H2,1H3,(H5-,23
    ,24,25,33,34,35,36,37,38,
    39)/p-3/t12-,13-,15-,16-,
    17-,18-,21-,22-/m1/s1;
    CWZSJEPJRFQEBR-RBEMOOQDSA-K    		 CC(=O)c1ccc[n+](c1)[C@H]2[C@@H]([C@@H]([
    C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H
    ]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O
    P(=O)([O-])[O-])O)O)O; CC(=O)c1ccc[n+](c
    1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P]([O-]
    )(=O)OC[C@H]3O[C@H]([C@H](O[P]([O-])([O-
    ])=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)
    [C@H]2O; CC(=O)c1ccc[n+](c1)[CH]2O[CH](C
    O[P]([O-])(=O)O[P]([O-])(=O)OC[CH]3O[CH]
    ([CH](O[P]([O-])([O-])=O)[CH]3O)n4cnc5c(
    N)ncnc45)[CH](O)[CH]2O; CC(=O)c1ccc[n+](
    c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])O
    CC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)([O-])[
    O-])O)O)O    		 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE
    29190 N02 1 C26 H46 N4 O10 S InChI=1S/C26H46N4O10S/c1-
    7-26(9-12-30(13-10-26)24(
    35)40-25(4,5)6)39-23(34)2
    9-18(14-16(2)3)21(32)28-1
    9(22(33)41(36,37)38)15-17
    -8-11-27-20(17)31/h16-19,
    22,33H,7-15H2,1-6H3,(H,27
    ,31)(H,28,32)(H,29,34)(H,
    36,37,38)/t17-,18-,19-,22
    -/m0/s1;
    XQPCHNVZRFSEQT-OZIGNCPNSA-N    		 CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[CH](
    CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[
    S](O)(=O)=O; CCC1(CCN(CC1)C(=O)OC(C)(C)C
    )OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@
    H]2CCNC2=O)[C@@H](O)S(=O)(=O)O; C(=O)(NC
    (C(=O)NC(C(O)S(=O)(=O)O)CC1CCNC1=O)CC(C)
    C)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC; CCC1(CC
    N(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)
    C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)
    [S](O)(=O)=O; CCC1(CCN(CC1)C(=O)OC(C)(C)
    C)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O
    )S(=O)(=O)O    		 (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid;
    bound form
    29191 N03 1 C20 H18 N4 O InChI=1S/C20H18N4O/c1-11-
    17(12(2)25)18(13-6-4-3-5-
    7-13)19(22-11)20-23-15-9-
    8-14(21)10-16(15)24-20/h3
    -10,22H,21H2,1-2H3,(H,23,
    24);
    AUSSNQJQQVILMB-UHFFFAOYSA-N    		 CC(=O)c1c(C)[nH]c(c2[nH]c3ccc(N)cc3n2)c1
    c4ccccc4; Cc1c(c(c([nH]1)c2[nH]c3ccc(cc3
    n2)N)c4ccccc4)C(=O)C    		 1-[5-(5-azanyl-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone
    29192 N04
    CHEMBL1928352
    ZINC000073197763    		 1 C23 H20 N2 O8 S InChI=1S/C23H20N2O8S/c26-
    19(27)8-7-17(22(30)31)24-
    20(28)15-5-1-4-14(9-15)12
    -33-16-6-2-3-13(10-16)11-
    18-21(29)25-23(32)34-18/h
    1-6,9-11,17H,7-8,12H2,(H,
    24,28)(H,26,27)(H,30,31)(
    H,25,29,32)/b18-11-/t17-/
    m1/s1;
    LTRBYYDVMAAOIG-LVSMMTLPSA-N    		 OC(=O)CC[C@@H](NC(=O)c1cccc(COc2cccc(c2)
    \C=C3/SC(=O)NC3=O)c1)C(O)=O; c1cc(cc(c1)
    C(=O)NC(CCC(=O)O)C(=O)O)COc2cccc(c2)C=C3
    C(=O)NC(=O)S3; OC(=O)CC[CH](NC(=O)c1cccc
    (COc2cccc(c2)C=C3SC(=O)NC3=O)c1)C(O)=O;
    c1cc(cc(c1)C(=O)N[C@H](CCC(=O)O)C(=O)O)C
    Oc2cccc(c2)\C=C/3\C(=O)NC(=O)S3    		 (2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic acid
    29193 N05 5 C25 H30 F N5 O3 InChI=1S/C25H30FN5O3/c1-1
    4(2)25(20(13-27)23(28)34-
    24-22(25)15(3)29-30-24)17
    -10-18(26)12-19(11-17)31-
    8-6-16(7-9-31)4-5-21(32)3
    3/h10-12,14,16H,4-9,28H2,
    1-3H3,(H,29,30)(H,32,33)/
    t25-/m0/s1;
    MARQRCANXIMJDC-VWLOTQADSA-N    		 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)F)N4CC
    C(CC4)CCC(=O)O)C(C)C)C#N)N; CC(C)[C]1(c2
    cc(F)cc(c2)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4
    n[nH]c(C)c14)C#N; Cc1c2c(n[nH]1)OC(=C([C
    @@]2(c3cc(cc(c3)F)N4CCC(CC4)CCC(=O)O)C(C
    )C)C#N)N; CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(
    CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N    		 3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid
    29194 N06 1 C18 H22 Cl N5 O InChI=1S/C18H22ClN5O/c1-2
    2(2)15-5-3-14(4-6-15)13-1
    8(25)24-11-9-23(10-12-24)
    17-8-7-16(19)20-21-17/h3-
    8H,9-13H2,1-2H3;
    PUKLCDKNRBGLKK-UHFFFAOYSA-N    		 O=C(Cc1ccc(cc1)N(C)C)N1CCN(CC1)c1ccc(Cl)
    nn1; CN(C)c1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl
    )nn3)cc1; CN(C)c1ccc(cc1)CC(=O)N2CCN(CC2
    )c3ccc(nn3)Cl    		 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one
    29195 N07
    ZINC000096132694    		 3 C21 H21 N3 O2 InChI=1S/C21H21N3O2/c1-15
    -22-23-20(26-15)18-9-5-7-
    16(13-18)17-8-6-10-19(14-
    17)21(25)24-11-3-2-4-12-2
    4/h5-10,13-14H,2-4,11-12H
    2,1H3;
    IKHAJTCUSZHKAO-UHFFFAOYSA-N    		 Cc1oc(nn1)c2cccc(c2)c3cccc(c3)C(=O)N4CCC
    CC4; Cc1nnc(o1)c2cccc(c2)c3cccc(c3)C(=O)
    N4CCCCC4    		 [3'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-yl](piperidin-1-yl)methanone
    29196 N08
    ZINC000000339915    		 6 C13 H12 F N O2 InChI=1S/C13H12FNO2/c14-1
    1-5-3-10(4-6-11)7-8-15-13
    (16)12-2-1-9-17-12/h1-6,9
    H,7-8H2,(H,15,16);
    GSMVTQDRELNXRQ-UHFFFAOYSA-N    		 Fc1ccc(CCNC(=O)c2occc2)cc1; c1cc(oc1)C(=
    O)NCCc2ccc(cc2)F    		 ~{N}-[2-(4-fluorophenyl)ethyl]furan-2-carboxamide
    29197 N09
    CHEMBL3360632
    ZINC000098209199    		 8 C19 H14 Cl N3 O4 InChI=1S/C19H14ClN3O4/c1-
    26-16-8-11(6-7-14(16)20)2
    2-17(24)10-23-18-12-4-2-3
    -5-15(12)27-19(25)13(18)9
    -21-23/h2-9H,10H2,1H3,(H,
    22,24);
    DJHSRZJOSYWGCG-UHFFFAOYSA-N    		 COc1cc(NC(=O)Cn2ncc3C(=O)Oc4ccccc4c23)cc
    c1Cl; COc1cc(ccc1Cl)NC(=O)Cn2c-3c(cn2)C(
    =O)Oc4c3cccc4; Clc1ccc(cc1OC)NC(=O)Cn4nc
    c2c4c3c(OC2=O)cccc3    		 N-(4-chloro-3-methoxyphenyl)-2-(4-oxochromeno[4,3-c]pyrazol-1(4H)-yl)acetamide
    29198 N0A
    CHEMBL300672
    ZINC000000113783    		 0 C9 H10 F N O2 InChI=1S/C9H10FNO2/c10-7-
    3-1-2-6(4-7)5-8(11)9(12)1
    3/h1-4,8H,5,11H2,(H,12,13
    )/t8-/m0/s1;
    VWHRYODZTDMVSS-QMMMGPOBSA-N    		 c1cc(cc(c1)F)CC(C(=O)O)N; c1cc(cc(c1)F)C
    [C@@H](C(=O)O)N; NC(Cc1cccc(c1)F)C(=O)O;
    N[CH](Cc1cccc(F)c1)C(O)=O; N[C@@H](Cc1c
    ccc(F)c1)C(O)=O    		 3-fluoro-L-phenylalanine
    29199 N0B 1 C25 H36 N7 O10 P InChI=1S/C25H36N7O10P/c26
    -16(3-1-2-6-28-25(36)39-9
    -15-8-13-4-5-14(15)7-13)2
    4(35)42-43(37,38)40-10-17
    -19(33)20(34)23(41-17)32-
    12-31-18-21(27)29-11-30-2
    2(18)32/h4-5,11-17,19-20,
    23,33-34H,1-3,6-10,26H2,(
    H,28,36)(H,37,38)(H2,27,2
    9,30)/p-1/t13-,14+,15+,16
    +,17-,19-,20+,23+/m0/s1;
    MYIVZOBPRNLOTH-PEZDGLODSA-M    		 N[C@H](CCCCNC(=O)OC[C@H]1C[C@@H]2C[C@H]1
    C=C2)C(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@
    H](O)[C@H]3O)n4cnc5c(N)ncnc45; N[CH](CCC
    CNC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)O[P]
    (O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5
    c(N)ncnc45; c1nc(c2c(n1)n(cn2)C3C(C(C(O3
    )COP(=O)(O)OC(=O)C(CCCCNC(=O)OCC4CC5CC4C
    =C5)N)O)O)N; O=C(OCC2CC1C=CC2C1)NCCCCC(N
    )C(=O)OP([O-])(=O)OCC5OC(n4cnc3c(ncnc34)
    N)C(O)C5O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H
    ]([C@H]([C@@H](O3)COP(=O)(O)OC(=O)[C@@H]
    (CCCCNC(=O)OC[C@H]4C[C@@H]5C[C@H]4C=C5)N
    )O)O)N    		 Adenylated Norbornene
    29200 N0C 1 C22 H34 N8 O2 InChI=1S/C22H32N8O2/c1-29
    (2,3)15-20(31)27-23-13-18
    -12-19(14-24-28-21(32)16-
    30(4,5)6)26-22(25-18)17-1
    0-8-7-9-11-17/h7-13H,14-1
    6H2,1-6H3,(H-2,23,24,25,2
    6,27,28,31,32)/p+2;
    HKNVHNBOLZPBQX-UHFFFAOYSA-P    		 C[N+](C)(C)CC(=O)NNCc1cc(nc(n1)c2ccccc2)
    /C=N/NC(=O)C[N+](C)(C)C; C[N+](C)(C)CC(=
    O)NNCc1cc(\C=N\NC(=O)C[N+](C)(C)C)nc(n1)
    c2ccccc2; C[N+](C)(C)CC(=O)NNCc1cc(C=NNC
    (=O)C[N+](C)(C)C)nc(n1)c2ccccc2; C[N+](C
    )(C)CC(=O)NNCc1cc(nc(n1)c2ccccc2)C=NNC(=
    O)C[N+](C)(C)C    		 ~{N}-[(~{E})-[2-phenyl-6-[[2-[2-(trimethyl-$l^{4}-azanyl)ethanoyl]hydrazinyl]methyl]pyrimidin-4-yl]methylideneamino]-2-(trimethyl-$l^{4}-azanyl)ethanamide
    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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