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  • Click # to view 2D diagram of the ligand.
  • 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
    16601 CTP
    CHEMBL223533
    DB02431
    ZINC000003861746    		 699 C9 H16 N3 O14 P3 InChI=1S/C9H16N3O14P3/c10
    -5-1-2-12(9(15)11-5)8-7(1
    4)6(13)4(24-8)3-23-28(19,
    20)26-29(21,22)25-27(16,1
    7)18/h1-2,4,6-8,13-14H,3H
    2,(H,19,20)(H,21,22)(H2,1
    0,11,15)(H2,16,17,18)/t4-
    ,6-,7-,8-/m1/s1;
    PCDQPRRSZKQHHS-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)OP(=O)(O)O)O)O; C1=CN(C(=O)N=C1N)
    [C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(
    O)O[P@](=O)(O)OP(=O)(O)O)O)O; NC1=NC(=O)
    N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[CH](O)[CH]2O; O=P(O)(O)OP
    (=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1
    )C(O)C2O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H]
    (CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O
    )[C@@H](O)[C@H]2O    		 CYTIDINE-5'-TRIPHOSPHATE
    16602 CTQ 1 C102 H190 N2 O32 P2 InChI=1S/C102H190N2O32P2/
    c1-7-13-19-25-31-37-38-44
    -50-56-62-68-88(113)129-8
    0(66-60-54-48-42-35-29-23
    -17-11-5)72-90(115)133-98
    -92(104-86(111)71-79(65-5
    9-53-47-41-34-28-22-16-10
    -4)128-87(112)67-61-55-49
    -43-36-30-24-18-12-6)99(1
    31-84(96(98)135-137(120,1
    21)122)76-127-102(101(118
    )119)73-81(108)93(116)95(
    134-102)82(109)74-105)126
    -75-83-94(117)97(132-89(1
    14)70-78(107)64-58-52-46-
    40-33-27-21-15-9-3)91(100
    (130-83)136-138(123,124)1
    25)103-85(110)69-77(106)6
    3-57-51-45-39-32-26-20-14
    -8-2/h77-84,91-100,105-10
    9,116-117H,7-76H2,1-6H3,(
    H,103,110)(H,104,111)(H,1
    18,119)(H2,120,121,122)(H
    2,123,124,125)/t77-,78-,7
    9-,80+,81-,82-,83-,84-,91
    +,92-,93+,94+,95+,96-,97-
    ,98+,99+,100+,102-/m1/s1;
    AZXYYZACAOTCLK-SRFXZGGDSA-N    		 CCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)CC
    (=O)O[C@H]1[C@H]([C@H](O[C@@H]([C@H]1OP(
    =O)(O)O)CO[C@@]2(C[C@H]([C@@H]([C@@H](O2
    )[C@@H](CO)O)O)O)C(=O)O)OC[C@@H]3[C@@H](
    [C@@H]([C@@H]([C@@H](O3)OP(=O)(O)O)NC(=O
    )C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCC
    CCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O
    C(=O)CCCCCCCCCCC; CCCCCCCCCCCCCC(=O)O[C@
    @H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@@H](NC(=
    O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)
    [C@@H](OC[C@H]2O[C@@H](O[P](O)(O)=O)[C@@
    H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(
    =O)C[C@H](O)CCCCCCCCCCC)[C@H]2O)O[C@H](C
    O[C@@]3(C[C@@H](O)[C@H](O)[C@@H](O3)[C@H
    ](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O; CCCCCC
    CCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)O[CH
    ]1[CH](NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCC
    CCCCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)
    [CH](NC(=O)C[CH](O)CCCCCCCCCCC)[CH](OC(=
    O)C[CH](O)CCCCCCCCCCC)[CH]2O)O[CH](CO[C]
    3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=
    O)[CH]1O[P](O)(O)=O; CCCCCCCCCCCCCC(=O)O
    C(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O
    )O)COC2(CC(C(C(O2)C(CO)O)O)O)C(=O)O)OCC3
    C(C(C(C(O3)OP(=O)(O)O)NC(=O)CC(CCCCCCCCC
    CC)O)OC(=O)CC(CCCCCCCCCCC)O)O)NC(=O)CC(C
    CCCCCCCCCC)OC(=O)CCCCCCCCCCC    		 (2~{R},4~{R},5~{S},6~{S})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{S})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    16603 CTR 0 C18 H32 O16 InChI=1S/C18H32O16/c19-1-
    4-7(22)8(23)12(27)17(31-4
    )34-15-6(3-21)32-18(13(28
    )10(15)25)33-14-5(2-20)30
    -16(29)11(26)9(14)24/h4-2
    9H,1-3H2/t4-,5-,6-,7-,8+,
    9-,10-,11-,12-,13-,14-,15
    -,16+,17+,18+/m1/s1;
    FYGDTMLNYKFZSV-RZDZXANRSA-N    		 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)
    [C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](
    O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[
    C@@H]1O; O(C1C(OC(O)C(O)C1O)CO)C3OC(C(OC
    2OC(CO)C(O)C(O)C2O)C(O)C3O)CO; C(C1C(C(C
    (C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)
    CO)CO)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C@
    H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]
    ([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]
    3O)O)O)CO)CO)O)O)O)O; OC[CH]1O[CH](O[CH]
    2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](
    O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[
    CH]1O    		 CELLOTRIOSE;
    Dextrin
    16604 CTS
    CHEMBL311226
    DB01816
    ZINC000003775177    		 13 C8 H15 N O4 InChI=1S/C8H15NO4/c10-4-1
    -2-9-3-5(11)7(12)8(13)6(4
    )9/h4-8,10-13H,1-3H2/t4-,
    5-,6+,7+,8+/m0/s1;
    JDVVGAQPNNXQDW-TVNFTVLESA-N    		 O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@
    @H]12; C1CN2CC(C(C(C2C1O)O)O)O; C1C[N@]2
    C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O
    ; O[CH]1CCN2C[CH](O)[CH](O)[CH](O)[CH]12
    ; OC1CCN2C1C(O)C(O)C(O)C2    		 CASTANOSPERMINE;
    (1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE
    16605 CTT 0 C24 H42 O21 InChI=1S/C24H42O21/c25-1-
    5-9(29)10(30)15(35)22(40-
    5)44-19-7(3-27)42-24(17(3
    7)12(19)32)45-20-8(4-28)4
    1-23(16(36)13(20)33)43-18
    -6(2-26)39-21(38)14(34)11
    (18)31/h5-38H,1-4H2/t5-,6
    -,7-,8-,9-,10+,11-,12-,13
    -,14-,15-,16-,17-,18-,19-
    ,20-,21-,22+,23+,24+/m1/s
    1;
    LUEWUZLMQUOBSB-HGDSAIHNSA-N    		 O(C2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)CO
    )C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO;
    C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(
    C(C3O)O)OC4C(OC(C(C4O)O)O)CO)CO)CO)O)O)O
    )O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O
    1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)
    O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[
    C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO
    )CO)CO)O)O)O)O; OC[C@H]1O[C@@H](O[C@H]2[
    C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]
    3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@
    H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[
    C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1O[CH](O
    [CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[
    CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)
    [CH](O)[CH](O)O[CH]4CO)[CH](O)[CH](O)[CH
    ]1O    		 beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose;
    CELLOTETRAOSE
    16606 CTU
    CHEMBL4570541    		 2 C29 H22 Cl F N4 O3 InChI=1S/C29H22ClFN4O3/c1
    -15(27-33-29(36)38-34-27)
    25-20-8-4-16(11-18(20)14-
    37-24-13-19(31)7-9-21(24)
    25)12-23-26(17-5-6-17)32-
    28-22(30)3-2-10-35(23)28/
    h2-4,7-11,13,17H,5-6,12,1
    4H2,1H3,(H,33,34,36)/b25-
    15+;
    YMJQPWIALYBIJM-MFKUBSTISA-N    		 CC(C1=NOC(=O)N1)=C2c3ccc(Cc4n5cccc(Cl)c5
    nc4C6CC6)cc3COc7cc(F)ccc27; CC(/C1=NOC(=
    O)N1)=C\2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)c
    c3COc7cc(F)ccc\27; CC(=C1c2ccc(cc2COc3c1
    ccc(c3)F)Cc4c(nc5n4cccc5Cl)C6CC6)C7=NOC(
    =O)N7; C/C(=C\1/c2ccc(cc2COc3c1ccc(c3)F)
    Cc4c(nc5n4cccc5Cl)C6CC6)/C7=NOC(=O)N7    		 3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one
    16607 CTV
    CHEMBL3188973
    ZINC000005290886    		 1 C10 H15 N InChI=1S/C10H15N/c1-9(2)5
    -4-6-10(3)7-8-11/h5,7H,4,
    6H2,1-3H3/b10-7-;
    HLCSDJLATUNSSI-YFHOEESVSA-N    		 CC(=CCC/C(=C\C#N)/C)C; CC(=CCCC(=CC#N)C)
    C; CC(C)=CCCC(C)=CC#N; N#C\C=C(/CC/C=C(/
    C)C)C; CC(C)=CCC\C(C)=C/C#N    		 (2Z)-3,7-dimethylocta-2,6-dienenitrile;
    citralva
    16608 CTW
    CHEMBL3427434
    ZINC000221477948    		 1 C22 H29 F N3 O13 P InChI=1S/C22H29FN3O13P/c2
    3-13-5-3-12(4-6-13)19(30)
    25-15(21(33)34)7-9-17(27)
    24-14(20(31)32)2-1-11-39-
    40(37,38)26-16(22(35)36)8
    -10-18(28)29/h3-6,14-16H,
    1-2,7-11H2,(H,24,27)(H,25
    ,30)(H,28,29)(H,31,32)(H,
    33,34)(H,35,36)(H2,26,37,
    38)/t14-,15-,16-/m0/s1;
    RHOKGKWGPOEIFI-JYJNAYRXSA-N    		 OC(=O)CC[C@H](N[P](O)(=O)OCCC[C@H](NC(=O
    )CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O
    )C(O)=O; OC(=O)CC[CH](N[P](O)(=O)OCCC[CH
    ](NC(=O)CC[CH](NC(=O)c1ccc(F)cc1)C(O)=O)
    C(O)=O)C(O)=O; c1cc(ccc1C(=O)NC(CCC(=O)N
    C(CCCOP(=O)(NC(CCC(=O)O)C(=O)O)O)C(=O)O)
    C(=O)O)F; O=C(c1ccc(F)cc1)NC(C(=O)O)CCC(
    =O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)CCC(=
    O)O; c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H
    ](CCCOP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O)C(
    =O)O)C(=O)O)F    		 N-(4-fluorobenzoyl)-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
    16609 CTX
    CHEMBL83
    DB00675
    ZINC000001530689    		 11 C26 H29 N O InChI=1S/C26H29NO/c1-4-25
    (21-11-7-5-8-12-21)26(22-
    13-9-6-10-14-22)23-15-17-
    24(18-16-23)28-20-19-27(2
    )3/h5-18H,4,19-20H2,1-3H3
    /b26-25-;
    NKANXQFJJICGDU-QPLCGJKRSA-N    		 CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c
    3ccccc3; O(c1ccc(cc1)/C(c2ccccc2)=C(\c3c
    cccc3)CC)CCN(C)C; CC/C(c1ccccc1)=C(c2ccc
    cc2)/c3ccc(OCCN(C)C)cc3; CCC(c1ccccc1)=C
    (c2ccccc2)c3ccc(OCCN(C)C)cc3; CCC(=C(c1c
    cccc1)c2ccc(cc2)OCCN(C)C)c3ccccc3    		 (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE;
    TRANS FORM OF TAMOXIFEN
    16610 CTY
    CHEMBL1741
    DB01211
    ZINC000085534098    		 4 C38 H69 N O13 InChI=1S/C38H69NO13/c1-15
    -26-38(10,45)31(42)21(4)2
    8(40)19(2)17-37(9,47-14)3
    3(52-35-29(41)25(39(11)12
    )16-20(3)48-35)22(5)30(23
    (6)34(44)50-26)51-27-18-3
    6(8,46-13)32(43)24(7)49-2
    7/h19-27,29-33,35,41-43,4
    5H,15-18H2,1-14H3/t19-,20
    -,21+,22+,23-,24+,25+,26-
    ,27+,29-,30+,31-,32+,33-,
    35+,36-,37-,38-/m1/s1;
    AGOYDEPGAOXOCK-KCBOHYOISA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@
    @](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@
    @H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C
    )C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H
    ](O)[C@]1(C)O)OC; CC[C@@H]1[C@@]([C@@H](
    [C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C
    @@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]
    ([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@
    H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O;
    CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(
    OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[
    CH](C)C[CH]([CH]3O)N(C)C)[C](C)(C[CH](C)
    C(=O)[CH](C)[CH](O)[C]1(C)O)OC; CCC1C(C(
    C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(
    O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C
    )OC)C)C)O)(C)O; O=C3OC(CC)C(O)(C)C(O)C(C
    (=O)C(C)CC(OC)(C)C(OC1OC(C)CC(N(C)C)C1O)
    C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C    		 CLARITHROMYCIN
    16611 CTZ
    DB02194
    ZINC000038664782    		 2 C26 H21 N3 O4 InChI=1S/C26H21N3O4/c30-2
    0-10-6-18(7-11-20)15-26(3
    3)25(32)29-16-23(19-8-12-
    21(31)13-9-19)27-22(24(29
    )28-26)14-17-4-2-1-3-5-17
    /h1-13,16,30-31,33H,14-15
    H2/t26-/m0/s1;
    ULLMMKZQNNBLRN-SANMLTNESA-N    		 c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)(Cc4ccc(
    cc4)O)O)c5ccc(cc5)O; c1ccc(cc1)CC2=NC(=C
    N3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)O)c5ccc(c
    c5)O; Oc1ccc(C[C]2(O)N=C3N(C=C(N=C3Cc4cc
    ccc4)c5ccc(O)cc5)C2=O)cc1; Oc1ccc(C[C@@]
    2(O)N=C3N(C=C(N=C3Cc4ccccc4)c5ccc(O)cc5)
    C2=O)cc1; O=C1N3C=C(N=C(C3=NC1(O)Cc2ccc(
    O)cc2)Cc4ccccc4)c5ccc(O)cc5    		 C2-HYDROXY-COELENTERAZINE;
    8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
    16612 CU
    DB14552    		 6639 Cu InChI=1S/Cu/q+2;
    JPVYNHNXODAKFH-UHFFFAOYSA-N    		 [Cu+2]; [Cu++] COPPER (II) ION
    16613 CU0 1 C5 H12 O10 P2 InChI=1S/C5H12O10P2/c6-3-
    1-13-4(5(3)7)2-14-17(11,1
    2)15-16(8,9)10/h3-7H,1-2H
    2,(H,11,12)(H2,8,9,10)/t3
    -,4+,5-/m0/s1;
    HNPYBPXXPMVWIY-LMVFSUKVSA-N    		 O[C@H]1CO[C@H](CO[P](O)(=O)O[P](O)(O)=O)
    [C@H]1O; C1C(C(C(O1)COP(=O)(O)OP(=O)(O)O
    )O)O; C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O
    )OP(=O)(O)O)O)O; O[CH]1CO[CH](CO[P](O)(=
    O)O[P](O)(O)=O)[CH]1O    		 [(2~{R},3~{S},4~{S})-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
    16614 CU1 809 Cu InChI=1S/Cu/q+1;
    VMQMZMRVKUZKQL-UHFFFAOYSA-N    		 [Cu+] COPPER (I) ION
    16615 CU3 0 Cu InChI=1S/Cu/q+3;
    XYNZKHQSHVOGHB-UHFFFAOYSA-N    		 [Cu+3] COPPER (III) ION
    16616 CU4 8 C24 H17 F N4 O3 S InChI=1S/C24H17FN4O3S/c1-
    33(31,32)21-11-7-17(8-12-
    21)23-22(24(30)27-19-4-2-
    3-18(25)13-19)15-29(28-23
    )20-9-5-16(14-26)6-10-20/
    h2-13,15H,1H3,(H,27,30);
    ZUWUBCCXJATTTE-UHFFFAOYSA-N    		 CS(c1ccc(cc1)c3c(cn(c2ccc(cc2)C#N)n3)C(=
    O)Nc4cc(ccc4)F)(=O)=O; CS(=O)(=O)c1ccc(c
    c1)c2c(cn(n2)c3ccc(cc3)C#N)C(=O)Nc4cccc(
    c4)F; C[S](=O)(=O)c1ccc(cc1)c2nn(cc2C(=O
    )Nc3cccc(F)c3)c4ccc(cc4)C#N    		 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
    16617 CU5
    ZINC000014807112    		 2 C16 H14 O5 InChI=1S/C16H14O5/c1-20-1
    5-12(19)7-10(17)14-11(18)
    8-13(21-16(14)15)9-5-3-2-
    4-6-9/h2-7,13,17,19H,8H2,
    1H3/t13-/m0/s1;
    FKAOWOSRYSMEBS-ZDUSSCGKSA-N    		 COc1c(cc(c2c1OC(CC2=O)c3ccccc3)O)O; COc1
    c(O)cc(O)c2C(=O)C[CH](Oc12)c3ccccc3; COc
    1c(cc(c2c1O[C@@H](CC2=O)c3ccccc3)O)O; CO
    c1c(O)cc(O)c2C(=O)C[C@H](Oc12)c3ccccc3    		 S-Dihydrowogonin
    16618 CU6 2 C26 H36 Cu N6 O4 S InChI=1S/C26H36N6O2S.Cu.2
    H2O/c33-24(10-2-1-9-23-25
    -22(19-35-23)30-26(34)31-
    25)29-15-18-32(16-11-20-7
    -3-5-13-27-20)17-12-21-8-
    4-6-14-28-21;;;/h3-8,13-1
    4,22-23,25H,1-2,9-12,15-1
    9H2,(H,29,33)(H2,30,31,34
    );;2*1H2/q;+2;;/p-2/t22-,
    23-,25-;;;/m0.../s1;
    PYLITGZJEGACDE-GPELIKAGSA-L    		 C1C[N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC
    =C4)([O])[O])CCNC(=O)CCCCC5C6C(CS5)NC(=O
    )N6; O.O.[Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)
    N[CH]12)NCCN(CCc3ccccn3)CCc4ccccn4; C1C[
    N]2(CCC3=CC=CC=[N]3[Cu]2([N]4=C1C=CC=C4)
    ([O])[O])CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](
    CS5)NC(=O)N6; O.O.[Cu].O=C(CCCC[C@@H]1SC
    [C@@H]2NC(=O)N[C@H]12)NCCN(CCc3ccccn3)CC
    c4ccccn4    		 [CuII(biot-et-dpea)]2+
    16619 CU7 7 C6 H15 O8 P InChI=1S/C6H15O8P/c7-1-5(
    9)3-13-15(11,12)14-4-6(10
    )2-8/h5-10H,1-4H2,(H,11,1
    2)/t5-,6+;
    LLCSXHMJULHSJN-OLQVQODUSA-N    		 OC[C@H](O)CO[P](O)(=O)OC[C@H](O)CO; C(C(
    COP(OCC(CO)O)(O)=O)O)O; OC[CH](O)CO[P](O
    )(=O)OC[CH](O)CO; C(C(COP(=O)(O)OCC(CO)O
    )O)O; C([C@H](COP(=O)(O)OC[C@H](CO)O)O)O    		 (2R)-2,3-dihydroxypropyl (2S)-2,3-dihydroxypropyl hydrogen phosphate
    16620 CU8
    CHEMBL4553089    		 4 C14 H12 N4 O InChI=1S/C14H12N4O/c1-9-3
    -2-4-10(7-9)12-5-6-16-14-
    11(13(15)19)8-17-18(12)14
    /h2-8H,1H3,(H2,15,19);
    HNKGGVGQAVODNJ-UHFFFAOYSA-N    		 Cc1cccc(c1)c2ccnc3n2ncc3C(=O)N; Cc1cccc(
    c1)c2ccnc3n2ncc3C(N)=O    		 7-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
    16621 CU9
    CHEMBL1259
    DB01336
    ZINC000004097448    		 16 C40 H48 N2 O6 InChI=1S/C40H48N2O6/c1-41
    (2)17-15-27-22-34(44-6)36
    -24-30(27)31(41)19-25-9-1
    2-29(13-10-25)47-40-38-28
    (23-37(45-7)39(40)46-8)16
    -18-42(3,4)32(38)20-26-11
    -14-33(43-5)35(21-26)48-3
    6/h9-14,21-24,31-32H,15-2
    0H2,1-8H3/q+2/t31-,32+/m0
    /s1;
    JFXBEKISTKFVAB-AJQTZOPKSA-N    		 COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(
    OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CC
    [N+]6(C)C)cc5; C[N+]1(CCc2cc(c3cc2C1Cc4c
    cc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+](C6Cc7ccc
    (c(c7)O3)OC)(C)C)OC)C; O(c7ccc5cc7Oc1cc2
    c(cc1OC)CC[N+](C2Cc6ccc(Oc3c4c(cc(OC)c3O
    C)CC[N+](C)(C)C4C5)cc6)(C)C)C; COc1ccc2C
    [CH]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc
    (C[CH]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc
    5; C[N+]1(CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)
    Oc5c6c(cc(c5OC)OC)CC[N+]([C@@H]6Cc7ccc(c
    (c7)O3)OC)(C)C)OC)C    		 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium;
    metocurine
    16622 CUA 319 Cu2 InChI=1S/2Cu;
    ALKZAGKDWUSJED-UHFFFAOYSA-N    		 [Cu][Cu] DINUCLEAR COPPER ION
    16623 CUB 3 C5 H9 Cu Mo N O2 S InChI=1S/C5H9NOS.Cu.Mo.O/
    c1-2-3-4-6-5(7)8;;;/h2-4H
    2,1H3;;;/q-3;+2;+6;;
    KNSQHRMNQABPBN-UHFFFAOYSA-N    		 CCCCN([C@@]12O[Mo+4]1(=O)S2)[Cu+]; CCCCN
    (C12O[Mo+4]1(=O)S2)[Cu+]; CCCCN([Cu+])[C
    @@]12O[Mo+4]1(=O)S2; CCCCN([Cu+])[C]12O[
    Mo+4]1(=O)S2; [Cu+]N(CCCC)C12O[Mo+4]2(=O
    )S1    		 CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER
    16624 CUC 0 C8 H15 N O2 InChI=1/C8H15NO2/c9-7(8(1
    0)11)6-4-2-1-3-5-6/h6-7H,
    1-5,9H2,(H,10,11)/t7-/m0/
    s1/f/h10H;
    WAMWSIDTKSNDCU-OXBADOFXDZ    		 C1CCC(CC1)[C@@H](C(=O)O)N; N[C@@H](C1CCC
    CC1)C(O)=O; N[CH](C1CCCCC1)C(O)=O; C1CCC
    (CC1)C(C(=O)O)N; O=C(O)C(N)C1CCCCC1    		 CYCLOHEXYLGLYCYL
    16625 CUD 0 C7 H10 N4 O3 InChI=1S/C7H10N4O3/c8-4(6
    (12)13)3-11-2-1-5(9)10-7(
    11)14/h1-2,4H,3,8H2,(H,12
    ,13)(H2,9,10,14)/t4-/m1/s
    1;
    XRUZZWBPZICCSB-SCSAIBSYSA-N    		 C1=CN(C(=O)N=C1N)CC(C(=O)O)N; N[C@H](CN1
    C=CC(=NC1=O)N)C(O)=O; O=C1N=C(C=CN1CC(C(
    =O)O)N)N; N[CH](CN1C=CC(=NC1=O)N)C(O)=O;
    C1=CN(C(=O)N=C1N)C[C@H](C(=O)O)N    		 3-(4-amino-2-oxopyrimidin-1(2H)-yl)-D-alanine
    16626 CUE
    CHEMBL30707
    ZINC000000001219    		 7 C15 H8 O5 InChI=1S/C15H8O5/c16-7-1-
    3-9-11(5-7)19-14-10-4-2-8
    (17)6-12(10)20-15(18)13(9
    )14/h1-6,16-17H;
    ZZIALNLLNHEQPJ-UHFFFAOYSA-N    		 Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1; c1c
    c2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O; O=C3O
    c4cc(O)ccc4c2oc1c(ccc(O)c1)c23    		 Coumestrol;
    3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
    16627 CUF 0 C34 H38 Cu F2 N4 O4 InChI=1S/C34H40F2N4O4.Cu/
    c35-29-21-31(37-23-25-7-9
    -27(19-33(25)41)43-17-15-
    39-11-3-1-4-12-39)32(22-3
    0(29)36)38-24-26-8-10-28(
    20-34(26)42)44-18-16-40-1
    3-5-2-6-14-40;/h7-10,19-2
    4,41-42H,1-6,11-18H2;/q;+
    2/p-2/b37-23+,38-24+;;
    AXRKNIOXRLONLO-OHUAMDITSA-L    		 Fc8cc3c(N5=Cc7c(O[Cu]54Oc2cc(OCCN1CCCCC1
    )ccc2C=N34)cc(OCCN6CCCCC6)cc7)cc8F; Fc1c
    c2N|3=Cc4ccc(OCCN5CCCCC5)cc4O[Cu]|6|3Oc7
    cc(OCCN8CCCCC8)ccc7C=N|6c2cc1F; c1cc2c(c
    c1OCCN3CCCCC3)O[Cu]45[N](=C2)c6cc(c(cc6[
    N]4=Cc7ccc(cc7O5)OCCN8CCCCC8)F)F    		 [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper (II);
    N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5-difluoro-1,2-phenylenediamine-Copper (II)
    16628 CUG 1 C14 H17 N5 O7 S2 InChI=1S/C14H17N5O7S2/c1-
    26-19-8(6-4-28-14(15)16-6
    )10(21)17-9(13(24)25)11-1
    8-7(12(22)23)5(2-20)3-27-
    11/h4,9,11,18,20H,2-3H2,1
    H3,(H2,15,16)(H,17,21)(H,
    22,23)(H,24,25)/b19-8+/t9
    -,11-/m1/s1;
    FGHIYDLJRRPQPG-AMEUCZBGSA-N    		 CON=C(c1csc(n1)N)C(=O)NC(C2NC(=C(CS2)CO)
    C(=O)O)C(=O)O; CO/N=C(/C(=O)N[C@H]([C@@H
    ]1NC(=C(CO)CS1)C(O)=O)C(O)=O)c2csc(N)n2;
    CO/N=C(\c1csc(n1)N)/C(=O)N[C@H]([C@@H]2
    NC(=C(CS2)CO)C(=O)O)C(=O)O; CON=C(C(=O)N
    [CH]([CH]1NC(=C(CO)CS1)C(O)=O)C(O)=O)c2c
    sc(N)n2; N(C(C(=O)O)C1NC(C(O)=O)=C(CO)CS
    1)C(\C(=N\OC)c2csc(N)n2)=O    		 (2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    16629 CUH
    CHEMBL1527
    ZINC000000225866    		 2 C13 H10 O4 InChI=1S/C13H10O4/c14-10-
    7-6-9(12(16)13(10)17)11(1
    5)8-4-2-1-3-5-8/h1-7,14,1
    6-17H;
    HTQNYBBTZSBWKL-UHFFFAOYSA-N    		 Oc1ccc(c(O)c1O)C(=O)c2ccccc2; c1ccc(cc1)
    C(=O)c2ccc(c(c2O)O)O    		 2,3,4-Trihydroxybenzophenone
    16630 CUK 26 Cu4 S2 InChI=1S/4Cu.2S;
    PDBAWKBNXYUXTL-UHFFFAOYSA-N    		 S1[Cu]S([Cu]1)([Cu])[Cu]; [Cu][S]1([Cu])
    [Cu]S[Cu]1    		 [4Cu:2S] cluster
    16631 CUL
    DB09131    		 0 Cl2 Cu InChI=1S/2ClH.Cu/h2*1H;/q
    ;;+2/p-2;
    ORTQZVOHEJQUHG-UHFFFAOYSA-L    		 Cl[Cu]Cl COPPER (II) CHLORIDE
    16632 CUM 4 Cu H Mo O2 S InChI=1S/Cu.Mo.H2O.O.S/h;
    ;1H2;;/q+1;+7;;;/p-1;
    VFYYAMWTODUIEV-UHFFFAOYSA-M    		 [Cu+]S[Mo+6](=O)O; O[Mo+6](=O)S[Cu+] CU(I)-S-MO(VI)(=O)OH CLUSTER
    16633 CUN 4 Cu H Mo O2 S InChI=1S/Cu.Mo.H2O.O.S/h;
    ;1H2;;/q+1;+5;;;/p-1;
    GIYZUGIRDQLYSY-UHFFFAOYSA-M    		 O[Mo+4](=O)S[Cu+]; [Cu+]S[Mo+4](=O)O CU(I)-S-MO(IV)(=O)OH CLUSTER
    16634 CUO 92 Cu2 O2 InChI=1S/2Cu.2O;
    PCGDDKBKPXANNY-UHFFFAOYSA-N    		 O1[Cu]O[Cu]1 CU2-O2 CLUSTER;
    CU-O2-CU LINKAGE
    16635 CUP 1 C16 H13 Cu N O3 InChI=1S/C16H15NO3.Cu/c18
    -15-9-5-4-8-13(15)11-17-1
    4(16(19)20)10-12-6-2-1-3-
    7-12;/h1-9,11,14,18H,10H2
    ,(H,19,20);/q;+2/p-2/b17-
    11+;/t14-;/m0./s1;
    YEXSLHMEGKWMMU-VNKRLIBXSA-L    		 c1ccc(cc1)C[C@H]2C(=O)O[Cu]3[N]2=Cc4cccc
    c4O3; O=C1O[Cu]Oc2ccccc2C=N[C@H]1Cc3cccc
    c3; c1ccc(cc1)CC2C(=O)O[Cu]3[N]2=Cc4cccc
    c4O3; O=C1O[Cu]Oc2ccccc2C=N[CH]1Cc3ccccc
    3    		 (N-SALICYLIDEN-L-PHENYLALANATO)-COPPER(II)
    16636 CUQ
    CHEMBL2094324
    ZINC000000262158    		 2 C13 H10 O3 InChI=1S/C13H10O3/c14-11-
    7-6-10(8-12(11)15)13(16)9
    -4-2-1-3-5-9/h1-8,14-15H;
    ARWCZKJISXFBGI-UHFFFAOYSA-N    		 Oc1ccc(cc1O)C(=O)c2ccccc2; c1ccc(cc1)C(=
    O)c2ccc(c(c2)O)O    		 [3,4-bis(oxidanyl)phenyl]-phenyl-methanone
    16637 CUR
    ZINC000104896565    		 5 C21 H20 O6 InChI=1S/C21H20O6/c1-26-2
    0-11-14(5-9-18(20)24)3-7-
    16(22)13-17(23)8-4-15-6-1
    0-19(25)21(12-15)27-2/h3-
    13,22,24-25H,1-2H3/b7-3+,
    8-4-,16-13-;
    ZIUSSTSXXLLKKK-JXTJPBKQSA-N    		 COc1cc(ccc1O)/C=C/C(=C/C(=O)/C=C\c2ccc(c
    (c2)OC)O)/O; COc1cc(/C=C/C(O)=C/C(=O)\C=
    C/c2ccc(O)c(OC)c2)ccc1O; COc1cc(ccc1O)C=
    CC(=CC(=O)C=Cc2ccc(c(c2)OC)O)O; COc1cc(C
    =CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O; O
    =C(\C=C(/O)\C=C\c1ccc(O)c(OC)c1)\C=C/c2c
    c(OC)c(O)cc2    		 (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one;
    Curcumin, enol form
    16638 CUS 1 C13 H15 Cu N O3 InChI=1S/C13H17NO3.Cu/c1-
    9(2)7-11(13(16)17)14-8-10
    -5-3-4-6-12(10)15;/h3-6,8
    -9,11,15H,7H2,1-2H3,(H,16
    ,17);/q;+2/p-2/b14-8+;/t1
    1-;/m0./s1;
    KPMFLJZVJBUURT-GKNZWTILSA-L    		 CC(C)C[CH]1N=Cc2ccccc2O[Cu]OC1=O; CC(C)C
    C1C(=O)O[Cu]2[N]1=Cc3ccccc3O2; CC(C)C[C@
    @H]1N=Cc2ccccc2O[Cu]OC1=O; CC(C)C[C@H]1C
    (=O)O[Cu]2[N]1=Cc3ccccc3O2    		 (N-SALICYLIDEN-L-LEUCINATO)-COPPER(II)
    16639 CUT
    CHEMBL1392
    ZINC000000225430    		 5 C13 H10 O3 InChI=1S/C13H10O3/c14-10-
    6-7-11(12(15)8-10)13(16)9
    -4-2-1-3-5-9/h1-8,14-15H;
    ZXDDPOHVAMWLBH-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2ccc(cc2O)O; Oc1ccc(c(O)
    c1)C(=O)c2ccccc2    		 [2,4-bis(oxidanyl)phenyl]-phenyl-methanone
    16640 CUU 8 C10 H15 N5 O9 P2 InChI=1S/C10H15N5O9P2/c11
    -8-7-9(13-3-12-8)15(4-14-
    7)10-6(16)1-5(23-10)2-22-
    26(20,21)24-25(17,18)19/h
    3-6,10,16H,1-2H2,(H,20,21
    )(H2,11,12,13)(H2,17,18,1
    9)/t5-,6+,10+/m0/s1;
    OBEBFUHFXYDSAW-BAJZRUMYSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3
    )COP(=O)(O)OP(=O)(O)O)O)N; c1nc(c2c(n1)n
    (cn2)C3C(CC(O3)COP(=O)(O)OP(=O)(O)O)O)N;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(
    =O)O[P](O)(O)=O)C[C@H]3O; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)C[
    CH]3O    		 [(2~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
    16641 CUV 13 Fe4 Ni S4 InChI=1S/4Fe.Ni.4S;
    QGLWBXDZIHZONR-UHFFFAOYSA-N    		 [Ni].[Fe]S[Fe]1S[Fe]S[Fe]S1; S1[Fe][S]2[
    Fe]1S[Fe]2S[Fe][Ni]    		 Fe(4)-Ni(1)-S(4) cluster, oxidized;
    C cluster, oxidized
    16642 CUW
    ZINC000001708924    		 4 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-3-1
    -2-4(9)5(8)6(10)11/h4-5,9
    H,1-3,7-8H2,(H,10,11)/t4-
    ,5+/m1/s1;
    YSVMULOOWPBERR-UHNVWZDZSA-N    		 NCCC[C@@H](O)[C@H](N)C(O)=O; NCCC[CH](O)
    [CH](N)C(O)=O; C(C[C@H]([C@@H](C(=O)O)N)
    O)CN; C(CC(C(C(=O)O)N)O)CN    		 (2~{S},3~{R})-2,6-bis(azanyl)-3-oxidanyl-hexanoic acid;
    3-hydroxy-L-lysine
    16643 CUX
    CHEMBL4539373    		 1 C19 H19 Cl N4 O5 InChI=1S/C19H19ClN4O5/c20
    -11-3-1-10(2-4-11)13(26)1
    6-14(27)15(28)19(29-16)24
    -7-5-12-17(21-6-8-25)22-9
    -23-18(12)24/h1-5,7-9,13-
    16,19,26-28H,6H2,(H,21,22
    ,23)/t13-,14+,15-,16-,19-
    /m1/s1;
    XDGPGIJAAMLWOB-PPLBCVRQSA-N    		 c1cc(ccc1C(C2C(C(C(O2)n3ccc4c3ncnc4NCC=O
    )O)O)O)Cl; O[C@H]1[C@@H](O)[C@@H](O[C@@H
    ]1[C@H](O)c2ccc(Cl)cc2)n3ccc4c(NCC=O)ncn
    c34; c1cc(ccc1[C@H]([C@@H]2[C@H]([C@H]([
    C@@H](O2)n3ccc4c3ncnc4NCC=O)O)O)O)Cl; O[
    CH]1[CH](O)[CH](O[CH]1[CH](O)c2ccc(Cl)cc
    2)n3ccc4c(NCC=O)ncnc34    		 2-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-[(~{R})-(4-chlorophenyl)-oxidanyl-methyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanal
    16644 CUY 9 C42 H84 O2 InChI=1S/C42H84O2/c1-3-5-
    7-9-11-13-15-17-19-20-21-
    22-23-24-25-27-29-31-33-3
    5-37-39-41-44-42(43)40-38
    -36-34-32-30-28-26-18-16-
    14-12-10-8-6-4-2/h3-41H2,
    1-2H3;
    JKKQRJTZBKHHOI-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCC
    CCCCCCC; C(CCCCCCCC)CCCCCCCCCCCCCCCOC(=O
    )CCCCCCCCCCCCCCCCC    		 tetracosyl octadecanoate
    16645 CUZ
    DB03151    		 0 Cu4 S InChI=1S/4Cu.S;
    IGIWMDIIFLPFOP-UHFFFAOYSA-N    		 S123[Cu]4[Cu]15[Cu]24[Cu]35; [Cu]|12|[Cu
    ]|34|[Cu]5|[Cu]|1|3[S]245    		 (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION
    16646 CV0 2 C34 H36 N4 O4 Rh InChI=1S/C34H38N4O4.Rh/c1
    -7-21-17(3)25-13-26-19(5)
    23(9-11-33(39)40)31(37-26
    )16-32-24(10-12-34(41)42)
    20(6)28(38-32)15-30-22(8-
    2)18(4)27(36-30)14-29(21)
    35-25;/h13-16H,7-12H2,1-6
    H3,(H4,35,36,37,38,39,40,
    41,42);/q;+2/p-2/b25-13-,
    26-13-,27-14-,28-15-,29-1
    4-,30-15-,31-16-,32-16-;;
    NFQMMXJPHNTZHQ-RGGAHWMASA-L    		 CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Rh]36[N]7=C
    (C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)
    C)CCC(=O)O)CC)C)C; CCC1=C(C)C2=Cc3n4[Rh]
    [N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=C
    c4c(C)c3CC)C(=C6CCC(O)=O)C)C; CCC1=C(C)C
    2=Cc3n4[Rh][N@]5C(=CC1=N2)C(=C(CCC(O)=O)
    C5=CC6=NC(=Cc4c(C)c3CC)C(=C6CCC(O)=O)C)C    		 MESOPORPHYRIN IX CONTAINING Rh
    16647 CV1 5 C15 H21 Br N5 O13 P2 InChI=1S/C15H20BrN5O13P2/
    c16-15-19-6-11(17)20-3-18
    -12(6)21(15)14-10(25)8(23
    )5(33-14)2-31-36(28,29)34
    -35(26,27)30-1-4-7(22)9(2
    4)13(20)32-4/h3-5,7-10,13
    -14,17,22-25H,1-2H2,(H2,2
    6,27,28,29)/p-1/t4-,5-,7-
    ,8-,9-,10-,13-,14-/m1/s1;
    WDGMEOAIDHHBSJ-AIKIOGRUSA-M    		 Nc1c2nc(Br)n3[CH]4O[CH](CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)[n+]1c
    nc23)[CH](O)[CH]4O; c1nc2c3c([n+]1[C@H]4
    [C@@H]([C@@H]([C@H](O4)COP(=O)(OP(=O)(OC
    [C@@H]5[C@H]([C@H]([C@H](n2c(n3)Br)O5)O)
    O)O)O)O)O)N; Nc1c2nc(Br)n3[C@@H]4O[C@H](
    CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C
    @H](O)[C@@H]5O)[n+]1cnc23)[C@@H](O)[C@H]
    4O; c1nc2c3c([n+]1C4C(C(C(O4)COP(=O)(OP(
    =O)(OCC5C(C(C(n2c(n3)Br)O5)O)O)O)O)O)O)N
    ; Brc2nc1c(N)[n+]4cnc1n2C3OC(C(O)C3O)COP
    (=O)(OP(=O)(O)OCC5OC4C(O)C5O)O    		 (2R,3R,4S,5R,13R,14S,15R,16R)-24-amino-18-bromo-3,4,14,15-tetrahydroxy-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8 ,10-diphosphapentacyclo[18.3.1.1^2,5^.1^13,16^.0^17,21^]hexacosa-1(24),18,20,22-tetraene-8,10-diolate 8,10-dioxide;
    8-BROMO-CYCLIC-ADP-RIBOSE
    16648 CV2 2 C9 H12 N O3 P InChI=1S/C9H12NO3P/c1-7(9
    (10)14(11,12)13)8-5-3-2-4
    -6-8/h2-6,9H,1,10H2,(H2,1
    1,12,13)/t9-/m0/s1;
    JUVPNYIYKLIRHO-VIFPVBQESA-N    		 C=C(c1ccccc1)[C@@H](N)P(=O)(O)O; N[CH](C
    (=C)c1ccccc1)[P](O)(O)=O; C=C(c1ccccc1)C
    (N)P(=O)(O)O; N[C@H](C(=C)c1ccccc1)[P](O
    )(O)=O    		 (S)-(1-amino-2phenylallyl)phosphonic acid
    16649 CV3 3 C18 H13 F3 N2 O2 InChI=1S/C18H13F3N2O2/c1-
    23-15(10-11-6-8-12(9-7-11
    )18(19,20)21)16(24)22-14-
    5-3-2-4-13(14)17(23)25/h2
    -10H,1H3,(H,22,24)/b15-10
    -;
    NVEJUUHKRHQWHW-GDNBJRDFSA-N    		 CN1/C(=C\c2ccc(cc2)C(F)(F)F)/C(=O)Nc3ccc
    cc3C1=O; CN1C(=Cc2ccc(cc2)C(F)(F)F)C(=O)
    Nc3ccccc3C1=O; CN1C(=O)c2ccccc2NC(=O)\C1
    =C\c3ccc(cc3)C(F)(F)F; CN1C(=O)c2ccccc2N
    C(=O)C1=Cc3ccc(cc3)C(F)(F)F    		 (3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione
    16650 CV4
    CHEMBL4102890    		 4 C18 H16 F3 N5 O2 S InChI=1S/C18H16F3N5O2S/c1
    -22-29(27,28)15-4-2-3-14(
    9-15)26-17-10-16(23-11-24
    -17)25-13-7-5-12(6-8-13)1
    8(19,20)21/h2-11,22H,1H3,
    (H2,23,24,25,26);
    UNIMPGVNGHKXEY-UHFFFAOYSA-N    		 CNS(=O)(=O)c1cccc(c1)Nc2cc(ncn2)Nc3ccc(c
    c3)C(F)(F)F; c1(cc(S(NC)(=O)=O)ccc1)Nc3c
    c(Nc2ccc(cc2)C(F)(F)F)ncn3; CN[S](=O)(=O
    )c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c
    1    		 N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
    16651 CV5 5 C30 H32 N4 O5 InChI=1S/C30H32N4O5/c1-39
    -27-12-11-21(22-9-5-6-10-
    23(22)27)18-33-14-13-26-2
    4(19-33)29(32-34(26)15-16
    -35)30(38)31-25(17-28(36)
    37)20-7-3-2-4-8-20/h2-12,
    25,35H,13-19H2,1H3,(H,31,
    38)(H,36,37)/t25-/m0/s1;
    FEINFPMXJVPOSJ-VWLOTQADSA-N    		 COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)
    =O)c4ccccc4)c3C2)c5ccccc15; COc1ccc(c2c1
    cccc2)CN3CCc4c(c(nn4CCO)C(=O)NC(CC(=O)O)
    c5ccccc5)C3; COc1ccc(c2c1cccc2)CN3CCc4c(
    c(nn4CCO)C(=O)N[C@@H](CC(=O)O)c5ccccc5)C
    3; COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@@H](
    CC(O)=O)c4ccccc4)c3C2)c5ccccc15    		 (3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
    16652 CV6
    CHEMBL3544914
    DB11712
    ZINC000068206930    		 2 C26 H27 F3 N2 O6 InChI=1S/C26H27F3N2O6/c1-
    24(2,13-33)22-8-14-7-18(1
    7(27)10-19(14)31(22)11-16
    (34)12-32)30-23(35)25(5-6
    -25)15-3-4-20-21(9-15)37-
    26(28,29)36-20/h3-4,7-10,
    16,32-34H,5-6,11-13H2,1-2
    H3,(H,30,35)/t16-/m1/s1;
    MJUVRTYWUMPBTR-MRXNPFEDSA-N    		 CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c4ccc5OC(F
    )(F)Oc5c4)c(F)cc2n1C[CH](O)CO; CC(C)(CO)
    c1cc2cc(NC(=O)C3(CC3)c4ccc5OC(F)(F)Oc5c4
    )c(F)cc2n1C[C@@H](O)CO; CC(C)(CO)c1cc2cc
    (c(cc2n1CC(CO)O)F)NC(=O)C3(CC3)c4ccc5c(c
    4)OC(O5)(F)F; CC(C)(CO)c1cc2cc(c(cc2n1C[
    C@H](CO)O)F)NC(=O)C3(CC3)c4ccc5c(c4)OC(O
    5)(F)F; CC(C)(CO)c1cc2cc(NC(=O)C3(CC3)c3
    ccc4OC(F)(F)Oc4c3)c(F)cc2n1CC(O)CO    		 Tezacaftor
    16653 CV7
    CHEMBL4594374
    ZINC000003931014    		 2 C28 H38 O6 InChI=1S/C28H38O6/c1-26-1
    1-10-18(30)12-17(26)8-9-1
    9-20-13-23-28(22(32)15-29
    ,27(20,2)14-21(31)24(19)2
    6)34-25(33-23)16-6-4-3-5-
    7-16/h10-12,16,19-21,23-2
    5,29,31H,3-9,13-15H2,1-2H
    3/t19-,20-,21-,23+,24+,25
    +,26-,27-,28+/m0/s1;
    OXPLANUPKBHPMS-ZXBNPROVSA-N    		 C[C]12C[CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C
    ]34C)[CH]1C[CH]5O[CH](O[C]25C(=O)CO)C6CC
    CCC6; O=C1C=C6C(C=C1)(C5C(C3C(C2(OC(OC2C
    3)C4CCCCC4)C(=O)CO)(C)CC5O)CC6)C; C[C@]1
    2C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]
    2(O[C@@H](O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O
    )C=C[C@]36C)O; CC12CC(C3C(C1CC4C2(OC(O4)
    C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=CC36C)O; C
    [C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C
    =C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C
    (=O)CO)C6CCCCC6    		 DESISOBUYTYRYL CICLESONIDE
    16654 CV8 2 C21 H30 N2 O5 InChI=1S/C21H30N2O5/c1-15
    -12-23(13-16(2)27-15)21(2
    4)14-26-22-11-17-8-9-19(2
    5-3)20(10-17)28-18-6-4-5-
    7-18/h8-11,15-16,18H,4-7,
    12-14H2,1-3H3/b22-11+/t15
    -,16+;
    JEXHQZPMUKFOIV-RULQDBOMSA-N    		 C[C@@H]1CN(C[C@@H](O1)C)C(=O)CO/N=C/c2cc
    c(c(c2)OC3CCCC3)OC; CC1CN(CC(O1)C)C(=O)C
    ON=Cc2ccc(c(c2)OC3CCCC3)OC; COc1ccc(/C=N
    /OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1OC3CCC
    C3; COc1ccc(C=NOCC(=O)N2C[CH](C)O[CH](C)
    C2)cc1OC3CCCC3    		 2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone
    16655 CV9 4 C49 H71 N O12 InChI=1S/C49H71NO12/c1-31
    -21-15-11-14-18-26-43(54)
    62-45(35(5)40(53)28-34(4)
    51)32(2)22-16-12-13-17-24
    -39(52)29-42(56-8)36(6)48
    -50-38(30-59-48)23-19-20-
    25-41(33(3)27-31)61-49-47
    (58-10)46(57-9)44(55)37(7
    )60-49/h11-27,30,32-37,39
    -42,44-47,49,51-53,55H,28
    -29H2,1-10H3/b13-12+,14-1
    1+,21-15-,22-16-,23-19-,2
    4-17+,25-20+,26-18-,31-27
    +/t32-,33+,34-,35-,36+,37
    +,39+,40-,41-,42+,44+,45+
    ,46-,47+,49-/m0/s1;
    OVMUGRSUGHRYEC-QKLXNKFISA-N    		 C[C@H]1/C=C\C=C\C=C\[C@H](C[C@H]([C@H](c
    2nc(co2)/C=C\C=C\[C@@H]([C@@H](/C=C(/C=C
    \C=C\C=C/C(=O)O[C@H]1[C@@H](C)[C@H](C[C@
    H](C)O)O)\C)C)O[C@H]3[C@@H]([C@H]([C@@H]
    ([C@H](O3)C)O)OC)OC)C)OC)O; CO[CH]1C[CH]
    (O)C=CC=CC=C[CH](C)[CH](OC(=O)C=CC=CC=CC
    (=C[CH](C)[CH](O[CH]2O[CH](C)[CH](O)[CH]
    (OC)[CH]2OC)C=CC=Cc3coc(n3)[CH]1C)C)[CH]
    (C)[CH](O)C[CH](C)O; CO[C@@H]1C[C@H](O)\
    C=C\C=C\C=C/[C@H](C)[C@@H](OC(=O)\C=C/C=
    C/C=C\C(=C\[C@@H](C)[C@@H](O[C@@H]2O[C@H
    ](C)[C@@H](O)[C@H](OC)[C@H]2OC)\C=C\C=C/
    c3coc(n3)[C@@H]1C)C)[C@@H](C)[C@@H](O)C[
    C@H](C)O; CC1C=CC=CC=CC(CC(C(c2nc(co2)C=
    CC=CC(C(C=C(C=CC=CC=CC(=O)OC1C(C)C(CC(C)
    O)O)C)C)OC3C(C(C(C(O3)C)O)OC)OC)C)OC)O    		 (2~{R},3~{R},5~{S},6~{E},8~{E},10~{Z},12~{S},13~{R},16~{Z},18~{E},20~{Z},22~{E},24~{R},25~{S},26~{E},28~{Z})-13-[(2~{S},3~{S},5~{S})-3,5-bis(oxidanyl)hexan-2-yl]-25-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
    16656 CVA
    CHEMBL4204966    		 1 C33 H40 N4 O5 InChI=1S/C33H40N4O5/c1-42
    -29-17-16-24(20-28(29)22-
    12-14-23(15-13-22)32(40)3
    5-21-30(39)34-18-19-38)31
    -26-10-6-7-11-27(26)33(41
    )37(36-31)25-8-4-2-3-5-9-
    25/h6-7,12-17,20,25-27,38
    H,2-5,8-11,18-19,21H2,1H3
    ,(H,34,39)(H,35,40)/t26-,
    27+/m0/s1;
    JLYZYBSDRODYRP-RRPNLBNLSA-N    		 COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3
    =NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35;
    COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3
    =NN(C(=O)C4C3CC=CC4)C5CCCCCC5; COc1ccc(c
    c1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C(=O)
    [C@H]4[C@@H]3CC=CC4)C5CCCCCC5; COc1ccc(c
    c1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCC
    CCC4)C(=O)[CH]5CC=CC[CH]35    		 2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide
    16657 CVB
    CHEMBL139928
    DB02503
    ZINC000169745114    		 2 C9 H9 B O4 InChI=1S/C9H9BO4/c11-9(12
    )6-3-7-1-4-8(5-2-7)10(13)
    14/h1-6,13-14H,(H,11,12)/
    b6-3+;
    IEMLKNHGGSYOMP-ZZXKWVIFSA-N    		 O=C(O)\C=C\c1ccc(B(O)O)cc1; OB(O)c1ccc(C
    =CC(O)=O)cc1; B(c1ccc(cc1)\C=C\C(=O)O)(O
    )O; OB(O)c1ccc(\C=C\C(O)=O)cc1; B(c1ccc(
    cc1)C=CC(=O)O)(O)O    		 4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID
    16658 CVC 0 C9 H14 N3 O10 P V InChI=1S/C9H12N3O8P.2H2O.
    V/c10-5-1-2-12(9(15)11-5)
    8-7(14)6(13)4(20-8)3-19-2
    1(16,17)18;;;/h1-2,4,6-8H
    ,3H2,(H2,10,11,15)(H2,16,
    17,18);2*1H2;/q-2;;;+4/p-
    2/t4-,6-,7-,8-;;;/m1.../s
    1;
    RQEDDOKDPWKVRD-LLWADOMFSA-L    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH]3O[V](O)(O)O[CH]23; C1=CN(C(=O)N=C
    1N)[C@H]2[C@H]3[C@@H]([C@H](O2)COP(=O)(O
    )O)O[V](O3)(O)O; C1=CN(C(=O)N=C1N)C2C3C(
    C(O2)COP(=O)(O)O)O[V](O3)(O)O; NC1=NC(=O
    )N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@H
    ]3O[V](O)(O)O[C@@H]23    		 [(1~{R},5~{R},6~{R},8~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,3-bis(oxidanyl)-2,4,7-trioxa-3$l^{4}-vanadabicyclo[3.3.0]octan-8-yl]methyl dihydrogen phosphate
    16659 CVD
    CHEMBL3799125
    ZINC000001530579    		 3 C24 H26 N2 O4 InChI=1S/C24H26N2O4/c1-28
    -21-10-4-5-11-22(21)29-14
    -13-25-15-17(27)16-30-23-
    12-6-9-20-24(23)18-7-2-3-
    8-19(18)26-20/h2-12,17,25
    -27H,13-16H2,1H3/t17-/m0/
    s1;
    OGHNVEJMJSYVRP-KRWDZBQOSA-N    		 COc1ccccc1OCCNC[CH](O)COc2cccc3[nH]c4ccc
    cc4c23; O(c4ccccc4OCCNCC(O)COc3cccc2c3c1
    c(cccc1)n2)C; COc1ccccc1OCCNC[C@@H](COc2
    cccc3c2c4ccccc4[nH]3)O; COc1ccccc1OCCNC[
    C@H](O)COc2cccc3[nH]c4ccccc4c23; COc1ccc
    cc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O    		 (2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL;
    CARVEDILOL
    16660 CVE 2 C27 H27 N7 O7 InChI=1S/C27H27N7O7/c1-15
    (24(38)30-18(14-35)11-23(
    36)37)34-26(40)21(13-33(2
    )27(34)41)32-25(39)16-7-9
    -17(10-8-16)29-22-12-28-1
    9-5-3-4-6-20(19)31-22/h3-
    10,12-13,15,18,35H,11,14H
    2,1-2H3,(H,29,31)(H,30,38
    )(H,32,39)(H,36,37)/t15-,
    18+/m1/s1;
    FDRYWPYDHDHBBU-QAPCUYQASA-N    		 C[CH](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4
    ccccc4n3)cc2)C1=O)C(=O)N[CH](CO)CC(O)=O;
    C[C@@H](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3c
    nc4ccccc4n3)cc2)C1=O)C(=O)N[C@H](CO)CC(O
    )=O; CC(C(=O)NC(CC(=O)O)CO)N1C(=O)C(=CN(
    C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3;
    C[C@H](C(=O)N[C@@H](CC(=O)O)CO)N1C(=O)C(
    =CN(C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4
    n3    		 (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid
    16661 CVF
    CHEMBL4176770    		 4 C17 H17 N O3 InChI=1S/C17H17NO3/c1-12(
    19)18-10-9-13-5-7-14(8-6-
    13)15-3-2-4-16(11-15)17(2
    0)21/h2-8,11H,9-10H2,1H3,
    (H,18,19)(H,20,21);
    OGVOCGQIMXHGHF-UHFFFAOYSA-N    		 CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(O)=O; CC(
    =O)NCCc1ccc(cc1)c2cccc(c2)C(=O)O    		 3-[4-(2-acetamidoethyl)phenyl]benzoic acid
    16662 CVG
    ZINC000008603112    		 1 C5 H6 N2 O InChI=1S/C5H6N2O/c1-4-2-3
    -5(8)7-6-4/h2-3H,1H3,(H,7
    ,8);
    QZWIXLPWMGHDDD-UHFFFAOYSA-N    		 Cc1ccc(nn1)O; Cc1ccc(O)nn1; c1cc(O)nnc1C 6-methylpyridazin-3-ol
    16663 CVI
    CHEMBL459265
    DB00406
    ZINC000013763987    		 16 C25 H30 N3 InChI=1S/C25H30N3/c1-26(2
    )22-13-7-19(8-14-22)25(20
    -9-15-23(16-10-20)27(3)4)
    21-11-17-24(18-12-21)28(5
    )6/h7-18H,1-6H3/q+1;
    LGLFFNDHMLKUMI-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC
    (C=C3)=[N+](C)C; C(=C1/C=C\C(=[N+](/C)C)
    C=C1)(\c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3;
    CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)
    c3ccc(cc3)N(C)C    		 CRYSTAL VIOLET
    16664 CVJ
    CHEMBL4215840    		 5 C20 H23 N3 O2 InChI=1S/C20H23N3O2/c1-3-
    19(24)22-13(2)14-6-8-16(9
    -7-14)23-20(25)18-11-17(1
    8)15-5-4-10-21-12-15/h4-1
    0,12-13,17-18H,3,11H2,1-2
    H3,(H,22,24)(H,23,25)/t13
    -,17+,18-/m0/s1;
    KBYVLVXBCRUYTD-VHSSKADRSA-N    		 CCC(=O)N[C@@H](C)c1ccc(cc1)NC(=O)[C@H]2C
    [C@@H]2c3cccnc3; c1cc(ccc1NC(C3C(c2cccnc
    2)C3)=O)C(NC(CC)=O)C; CCC(=O)N[C@@H](C)c
    1ccc(NC(=O)[C@H]2C[C@@H]2c3cccnc3)cc1; C
    CC(=O)NC(C)c1ccc(cc1)NC(=O)C2CC2c3cccnc3
    ; CCC(=O)N[CH](C)c1ccc(NC(=O)[CH]2C[CH]2
    c3cccnc3)cc1    		 (1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
    16665 CVK 4 C24 H26 N2 O3 InChI=1S/C24H26N2O3/c1-26
    (2)16-17-6-4-7-19(14-17)2
    5-21-11-10-18(15-23(21)27
    -3)20-8-5-9-22-24(20)29-1
    3-12-28-22/h4-11,14-15,25
    H,12-13,16H2,1-3H3;
    LEFMIEUBWDMNAT-UHFFFAOYSA-N    		 CN(C)Cc1cccc(c1)Nc2ccc(cc2OC)c3cccc4c3OC
    CO4; COc1cc(ccc1Nc2cccc(CN(C)C)c2)c3cccc
    4OCCOc34    		 4-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-aniline
    16666 CVL
    CHEMBL2171456
    ZINC000095556359    		 2 C26 H32 N6 O4 InChI=1S/C26H32N6O4/c1-17
    (2)32-25(33)26(3,4)23(29-
    32)19-10-13-21(34-5)22(16
    -19)36-15-7-6-14-35-20-11
    -8-18(9-12-20)24-27-30-31
    -28-24/h8-13,16-17H,6-7,1
    4-15H2,1-5H3,(H,27,28,30,
    31);
    LSMMVMRAIOYJHV-UHFFFAOYSA-N    		 COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4
    =NN(C(C)C)C(=O)C4(C)C; CC(C)N1C(=O)C(C(=
    N1)c2ccc(c(c2)OCCCCOc3ccc(cc3)c4[nH]nnn4
    )OC)(C)C    		 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
    16667 CVM
    ZINC000058632213    		 29 C22 H40 O11 InChI=1S/C22H40O11/c23-10
    -13-15(25)16(26)18(28)22(
    31-13)33-20-14(11-24)32-2
    1(19(29)17(20)27)30-9-5-4
    -8-12-6-2-1-3-7-12/h12-29
    H,1-11H2/t13-,14-,15-,16+
    ,17-,18-,19-,20-,21-,22-/
    m1/s1;
    JRNQXDHDSXBSFV-WXFJLFHKSA-N    		 C1CCC(CC1)CCCCOC2C(C(C(C(O2)CO)OC3C(C(C(
    C(O3)CO)O)O)O)O)O; C1CCC(CC1)CCCCO[C@H]2
    [C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3
    [C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)
    O; OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](
    O)[C@H](OCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O
    )[C@@H](O)[C@@H]1O; O(CCCCC1CCCCC1)C3OC(
    C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO; OC[CH
    ]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCC3
    CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O    		 CYMAL-4;
    4-CYCLOHEXYLBUTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE
    16668 CVN
    CHEMBL4238437    		 2 C15 H8 F6 N2 O2 InChI=1S/C15H8F6N2O2/c16-
    14(17,18)7-4-8(15(19,20)2
    1)6-9(5-7)22-10-2-1-3-11-
    12(10)13(24)23-25-11/h1-6
    ,22H,(H,23,24);
    KVAIBQQTUBXORG-UHFFFAOYSA-N    		 FC(F)(F)c1cc(Nc2cccc3ONC(=O)c23)cc(c1)C(
    F)(F)F; c1cc(c2c(c1)ONC2=O)Nc3cc(cc(c3)C
    (F)(F)F)C(F)(F)F    		 4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one
    16669 CVO 1 C13 H24 F N3 O2 InChI=1S/C13H24FN3O2/c14-
    13(10-15)3-7-17(8-4-13)12
    (18)19-9-11-1-5-16-6-2-11
    /h11,16H,1-10,15H2;
    DOWIQGRBTWGHLC-UHFFFAOYSA-N    		 NCC1(F)CCN(CC1)C(=O)OCC2CCNCC2; C1CNCCC1
    COC(=O)N2CCC(CC2)(CN)F    		 piperidin-4-ylmethyl 4-(aminomethyl)-4-fluoranyl-piperidine-1-carboxylate
    16670 CVP
    CHEMBL4209227    		 3 C26 H30 N6 O2 InChI=1S/C26H30N6O2/c33-2
    5(23-7-3-21(4-8-23)19-32-
    14-12-27-13-15-32)29-17-2
    0-5-9-24(10-6-20)31-26(34
    )30-18-22-2-1-11-28-16-22
    /h1-11,16,27H,12-15,17-19
    H2,(H,29,33)(H2,30,31,34);
    UPQVXXVUUYBILK-UHFFFAOYSA-N    		 c1cc(cnc1)CNC(=O)Nc2ccc(cc2)CNC(=O)c3ccc
    (cc3)CN4CCNCC4; c1(ccc(cc1)CNC(c3ccc(CN2
    CCNCC2)cc3)=O)NC(=O)NCc4cnccc4; O=C(NCc1
    cccnc1)Nc2ccc(CNC(=O)c3ccc(CN4CCNCC4)cc3
    )cc2    		 4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide
    16671 CVQ
    CHEMBL5084426    		 1 C27 H24 F2 N6 O4 InChI=1S/C27H24F2N6O4/c1-
    37-23-13-30-8-7-21(23)32-
    26-24(38-2)14-31-27(33-26
    )25-17-5-3-4-6-22(17)35(3
    4-25)15-18-19(28)11-16(12
    -20(18)29)39-10-9-36/h3-8
    ,11-14,36H,9-10,15H2,1-2H
    3,(H,30,31,32,33);
    QVOGVAVHOLLLAZ-UHFFFAOYSA-N    		 COc1cnccc1Nc2c(cnc(n2)c3c4ccccc4n(n3)Cc5
    c(cc(cc5F)OCCO)F)OC; COc1cnccc1Nc2nc(ncc
    2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35    		 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
    16672 CVR 1 C16 H23 N5 O12 P2 InChI=1S/C16H23N5O12P2/c1
    7-14-9-15-19-5-20(14)7-1-
    6(10(22)11(7)23)2-30-34(2
    6,27)33-35(28,29)31-3-8-1
    2(24)13(25)16(32-8)21(15)
    4-18-9/h4-8,10-13,16-17,2
    2-25H,1-3H2,(H,26,27)(H,2
    8,29)/b17-14+/t6-,7-,8-,1
    0-,11+,12-,13-,16-/m1/s1;
    WXTUXMLWWNQYJT-BKYLUIDASA-N    		 c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C
    C(C(C5O)O)N(C2=N)C=N3)O)O)O)O; O=P4(OCC5
    C(O)C(O)C(N1C(=[N@H])c2ncn(c2N=C1)C3OC(C
    (O)C3O)COP(=O)(O)O4)C5)O; [H]/N=C/1\c2c3
    n(cn2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@
    @](=O)(O[P@](=O)(OC[C@H]5C[C@@H](N1C=N3)
    [C@@H]([C@@H]5O)O)O)O)O)O; O[CH]1[CH](O)
    [CH]2C[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]
    3O[CH]([CH](O)[CH]3O)n4cnc5C(=N)[N]2C=Nc
    45; O[C@H]1[C@@H](O)[C@H]2C[C@@H]1CO[P](
    O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)
    [C@@H]3O)n4cnc5C(=N)[N@]2C=Nc45    		 Cyclic adenosine 5'-diphosphocarbocyclic ribose
    16673 CVT 1 C21 H20 N2 O4 InChI=1S/C21H20N2O4/c1-25
    -18-11-16(12-19(26-2)20(1
    8)27-3)21(24)23-22-13-15-
    9-6-8-14-7-4-5-10-17(14)1
    5/h4-13H,1-3H3,(H,23,24)/
    b22-13+;
    MMNQIKXMVWECIH-LPYMAVHISA-N    		 COc1cc(cc(OC)c1OC)C(=O)NN=Cc2cccc3ccccc2
    3; COc1cc(cc(c1OC)OC)C(=O)NN=Cc2cccc3c2c
    ccc3; COc1cc(cc(OC)c1OC)C(=O)N\N=C\c2ccc
    c3ccccc23; COc1cc(cc(c1OC)OC)C(=O)N/N=C/
    c2cccc3c2cccc3    		 3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide
    16674 CVU
    ZINC000100028895    		 2 C6 H12 O5 InChI=1S/C6H12O5/c1-3(8)5
    (10)6(11)4(9)2-7/h3,5-8,1
    0-11H,2H2,1H3/t3-,5+,6-/m
    0/s1;
    QZNPNKJXABGCRC-LFRDXLMFSA-N    		 C[CH](O)[CH](O)[CH](O)C(=O)CO; C[C@H](O)
    [C@@H](O)[C@@H](O)C(=O)CO; O=C(C(O)C(O)C
    (O)C)CO; CC(C(C(C(=O)CO)O)O)O; C[C@@H]([
    C@H]([C@H](C(=O)CO)O)O)O    		 L-Fuculose open form;
    6-deoxy-L-tagatose
    16675 CVV 2 C27 H27 I N2 O3 InChI=1S/C27H27IN2O3/c28-
    18-3-1-2-17(12-18)26(32)2
    9-20-8-7-19-21-13-16-6-9-
    22(31)24-23(16)27(19,25(2
    0)33-24)10-11-30(21)14-15
    -4-5-15/h1-3,6-9,12,15,19
    -21,25,31H,4-5,10-11,13-1
    4H2,(H,29,32)/t19-,20+,21
    +,25-,27-/m0/s1;
    WTIFKSFIQUZRRN-JXGKSYOJSA-N    		 Oc1ccc2C[CH]3[CH]4C=C[CH](NC(=O)c5cccc(I
    )c5)[CH]6Oc1c2[C]46CCN3CC7CC7; N(C4C=CC1
    C2Cc6ccc(c5c6C1(CCN2CC3CC3)C4O5)O)C(c7cc
    (ccc7)I)=O; Oc1ccc2C[C@@H]3[C@@H]4C=C[C@
    @H](NC(=O)c5cccc(I)c5)[C@@H]6Oc1c2[C@]46
    CCN3CC7CC7; c1cc(cc(c1)I)C(=O)N[C@@H]2C=
    C[C@H]3[C@H]4Cc5ccc(c6c5[C@]3([C@H]2O6)C
    CN4CC7CC7)O; c1cc(cc(c1)I)C(=O)NC2C=CC3C
    4Cc5ccc(c6c5C3(C2O6)CCN4CC7CC7)O    		 N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide
    16676 CVW
    CHEMBL331241
    ZINC000000066085    		 4 C11 H14 N2 InChI=1S/C11H14N2/c1-8-2-
    3-11-10(6-8)9(4-5-12)7-13
    -11/h2-3,6-7,13H,4-5,12H2
    ,1H3;
    PYOUAIQXJALPKW-UHFFFAOYSA-N    		 Cc1ccc2[nH]cc(CCN)c2c1; Cc1ccc2c(c1)c(c[
    nH]2)CCN    		 2-(5-methyl-1~{H}-indol-3-yl)ethanamine
    16677 CVX 1 C5 H13 O3 P InChI=1S/C5H13O3P/c1-3-4-
    5-8-9(2,6)7/h3-5H2,1-2H3,
    (H,6,7);
    GZUFHXSFPZCNJA-UHFFFAOYSA-N    		 CCCCOP(=O)(C)O; O=P(O)(OCCCC)C; CCCCO[P@
    @](=O)(C)O; CCCCO[P](C)(O)=O    		 O-BUTLYLMETHYLPHOSPHONIC ACID ESTER GROUP
    16678 CVY 1 C27 H18 F7 N7 O2 InChI=1S/C27H18F7N7O2/c1-
    41-12-13(11-35-41)23-18-9
    -15(4-7-21(18)39-40-23)36
    -24(42)17-5-3-16(10-19(17
    )27(32,33)34)37-25(43)38-
    22-8-14(26(29,30)31)2-6-2
    0(22)28/h2-12H,1H3,(H,36,
    42)(H,39,40)(H2,37,38,43);
    WTEUURGWUPJVOA-UHFFFAOYSA-N    		 Cn1cc(cn1)c2c3cc(ccc3[nH]n2)NC(=O)c4ccc(
    cc4C(F)(F)F)NC(=O)Nc5cc(ccc5F)C(F)(F)F;
    Cn1cc(cn1)c2n[nH]c3ccc(NC(=O)c4ccc(NC(=O
    )Nc5cc(ccc5F)C(F)(F)F)cc4C(F)(F)F)cc23    		 4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]-~{N}-[3-(1-methylpyrazol-4-yl)-1~{H}-indazol-5-yl]-2-(trifluoromethyl)benzamide
    16679 CVZ 2 C33 H44 N6 O6 InChI=1S/C33H44N6O6/c1-4-
    34(25-28-16-8-10-18-30(28
    )38(42)43)20-12-6-14-22-3
    6-27(3)24-32(40)37(33(36)
    41)23-15-7-13-21-35(5-2)2
    6-29-17-9-11-19-31(29)39(
    44)45/h8-11,15-19,23-24H,
    4-7,12-14,20-22,25-26H2,1
    -3H3/b23-15+;
    WVBROKGEXVFXBW-HZHRSRAPSA-N    		 CCN(CCCCCN1C(=CC(=O)N(C1=O)C=CCCCN(CC)Cc
    2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N+](=O)[
    O-]; CCN(CCCCCN1C(=CC(=O)N(C1=O)/C=C/CCC
    N(CC)Cc2ccccc2[N+](=O)[O-])C)Cc3ccccc3[N
    +](=O)[O-]; CCN(CCCCCN1C(=CC(=O)N(\C=C\C
    CCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3c
    cccc3[N+]([O-])=O; CCN(CCCCCN1C(=CC(=O)N
    (C=CCCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C
    )Cc3ccccc3[N+]([O-])=O    		 3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione
    16680 CW0 1 C22 H32 F N3 O2 InChI=1S/C22H32FN3O2/c23-
    22(16-25-20-14-19(20)18-4
    -2-1-3-5-18)8-12-26(13-9-
    22)21(27)28-15-17-6-10-24
    -11-7-17/h1-5,17,19-20,24
    -25H,6-16H2/t19-,20+/m0/s
    1;
    CMYNDDNZDLGSJZ-VQTJNVASSA-N    		 c1ccc(cc1)[C@@H]2C[C@H]2NCC3(CCN(CC3)C(=
    O)OCC4CCNCC4)F; FC1(CCN(CC1)C(=O)OCC2CCN
    CC2)CN[C@@H]3C[C@H]3c4ccccc4; c1ccc(cc1)
    C2CC2NCC3(CCN(CC3)C(=O)OCC4CCNCC4)F; FC1
    (CCN(CC1)C(=O)OCC2CCNCC2)CN[CH]3C[CH]3c4
    ccccc4    		 piperidin-4-ylmethyl 4-fluoranyl-4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
    16681 CW1 2 C34 H52 O12 InChI=1S/C34H52O12/c1-18(
    2)20-8-10-31(4)14-22-21(9
    -11-33(22,38)16-40-7)19(3
    )25(36)27(24(20)31)43-29-
    26(37)28-34(23(42-29)15-3
    9-6)45-30(44-28)32(5,46-3
    4)12-13-41-17-35/h14,17-1
    9,21,23,25-30,36-38H,8-13
    ,15-16H2,1-7H3/b22-14+/t1
    9-,21+,23+,25-,26-,27-,28
    -,29-,30+,31-,32+,33+,34-
    /m1/s1;
    CNGPQGIMXIOGEW-PHTTWUKLSA-N    		 C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(
    =C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5
    [C@]6([C@@H](O4)COC)O[C@H](O5)C(O6)(C)CC
    OC=O)O)C(C)C)C)(COC)O; COC[CH]1O[CH](O[C
    H]2[CH](O)[CH](C)[CH]3CC[C](O)(COC)C3=C[
    C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH]6O
    [C]15O[C]6(C)CCOC=O; COC[C@@H]1O[C@H](O[
    C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(CO
    C)/C3=C/[C@@]4(C)CCC(=C24)C(C)C)[C@H](O)
    [C@H]5O[C@H]6O[C@@]15O[C@@]6(C)CCOC=O; C
    C1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C5C6(C(
    O4)COC)OC(O5)C(O6)(C)CCOC=O)O)C(C)C)C)(C
    OC)O; O=COCCC6(OC54OC6OC5C(O)C(OC3C1=C(C
    (C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O)C)OC4
    COC)C    		 Cotylenin A
    16682 CW2
    CHEMBL3276621
    ZINC000006845427    		 4 C12 H20 Cl4 N2 O2 InChI=1S/C12H20Cl4N2O2/c1
    3-9(14)11(19)17-7-5-3-1-2
    -4-6-8-18-12(20)10(15)16/
    h9-10H,1-8H2,(H,17,19)(H,
    18,20);
    FAOMZVDZARKPFJ-UHFFFAOYSA-N    		 C(Cl)(C(=O)NCCCCCCCCNC(=O)C(Cl)Cl)Cl; Cl
    C(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl; C(CCCC
    NC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl    		 N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide)
    16683 CW4 1 C16 H16 N2 O2 InChI=1S/C16H16N2O2/c1-4-
    11-9-17-10-18(11)14-12-7-
    5-6-8-13(12)15(19)20-16(1
    4,2)3/h4-10,14H,1H2,2-3H3
    /t14-/m1/s1;
    OENGIJBYVFYSCZ-CQSZACIVSA-N    		 CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C=C; CC1
    (C(c2ccccc2C(=O)O1)n3cncc3C=C)C; c1cc2C(
    C(C)(C)OC(c2cc1)=O)n3cncc3[C@H]=C; CC1(C
    )OC(=O)c2ccccc2[C@H]1n3cncc3C=C; CC1([C@
    @H](c2ccccc2C(=O)O1)n3cncc3C=C)C    		 (4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
    16684 CW5
    CHEMBL5078790    		 2 C20 H21 Cl2 N7 O3 InChI=1S/C20H21Cl2N7O3/c1
    -11(32-2)18-14(10-23-16-8
    -15(22)27-29(16)18)26-20(
    31)25-12-7-13(21)17(24-9-
    12)19(30)28-5-3-4-6-28/h7
    -11H,3-6H2,1-2H3,(H2,25,2
    6,31)/t11-/m0/s1;
    OJTGJRAKRGEDPI-NSHDSACASA-N    		 C[C@@H](c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c
    (nc3)C(=O)N4CCCC4)Cl)OC; CO[CH](C)c1n2nc
    (Cl)cc2ncc1NC(=O)Nc3cnc(c(Cl)c3)C(=O)N4C
    CCC4; CO[C@@H](C)c1n2nc(Cl)cc2ncc1NC(=O)
    Nc3cnc(c(Cl)c3)C(=O)N4CCCC4; CC(c1c(cnc2
    n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)C(=O)N4CCCC
    4)Cl)OC    		 1-[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloranyl-6-pyrrolidin-1-ylcarbonyl-pyridin-3-yl)urea
    16685 CW6 1 C15 H15 F O2 InChI=1S/C15H15FO2/c1-15(
    2,10-3-6-12(17)7-4-10)11-
    5-8-14(18)13(16)9-11/h3-9
    ,17-18H,1-2H3;
    XMEGCBLYVCFWLJ-UHFFFAOYSA-N    		 CC(C)(c1ccc(cc1)O)c2ccc(c(c2)F)O; CC(C)(
    c1ccc(O)cc1)c2ccc(O)c(F)c2    		 2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
    16686 CW7
    ZINC000098208768    		 1 C33 H50 O11 InChI=1S/C33H50O11/c1-16(
    2)18-8-10-30(4)12-20-19(9
    -11-32(20,36)15-38-7)17(3
    )24(34)26(23(18)30)41-28-
    25(35)27-33(22(40-28)13-3
    7-6)43-29(42-27)31(5,44-3
    3)21-14-39-21/h16,19-22,2
    4-29,34-36H,3,8-15H2,1-2,
    4-7H3/t19-,20-,21-,22+,24
    +,25-,26+,27+,28+,29-,30+
    ,31-,32-,33+/m0/s1;
    RDLDGZYPMBFDRW-RCXLAMTFSA-N    		 O4C(C5OC6C(O)C(OC2C1=C(C(C)C)CCC1(C)CC3C
    (O)(COC)CCC3\C(=C)C2O)OC(C46O5)COC)(C7OC
    7)C; CC(C)C1=C2[C@H]([C@@H](C(=C)[C@@H]3
    CC[C@@]([C@H]3C[C@]2(CC1)C)(COC)O)O)O[C@
    @H]4[C@H]([C@@H]5[C@]6([C@H](O4)COC)O[C@
    H](O5)[C@](O6)(C)[C@@H]7CO7)O; COC[CH]1O
    [CH](O[CH]2[CH](O)C(=C)[CH]3CC[C](O)(COC
    )[CH]3C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]
    5O[CH]6O[C]15O[C]6(C)[CH]7CO7; COC[C@H]1
    O[C@H](O[C@H]2[C@H](O)C(=C)[C@@H]3CC[C@]
    (O)(COC)[C@H]3C[C@@]4(C)CCC(=C24)C(C)C)[
    C@@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)[
    C@@H]7CO7; CC(C)C1=C2C(C(C(=C)C3CCC(C3CC
    2(CC1)C)(COC)O)O)OC4C(C5C6(C(O4)COC)OC(O
    5)C(O6)(C)C7CO7)O    		 Cotylenin A;
    (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol
    16687 CW8 7 C13 H20 F N3 O InChI=1S/C13H20FN3O/c14-1
    0-6-11(7-15)17(8-10)13(18
    )12(16)9-4-2-1-3-5-9/h9-1
    2H,1-6,8,16H2/t10-,11-,12
    -/m0/s1;
    PITTXTFNBYNBSG-SRVKXCTJSA-N    		 N[CH](C1CCCCC1)C(=O)N2C[CH](F)C[CH]2C#N;
    FC1CC(C#N)N(C1)C(=O)C(N)C1CCCCC1; C1CCC
    (CC1)C(C(=O)N2CC(CC2C#N)F)N; C1CCC(CC1)[
    C@@H](C(=O)N2C[C@H](C[C@H]2C#N)F)N; N[C@
    @H](C1CCCCC1)C(=O)N2C[C@@H](F)C[C@H]2C#N    		 (2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile
    16688 CW9 1 C21 H28 Br N5 O4 InChI=1S/C21H28BrN5O4/c1-
    13-18(19-16(30-5)11-15(22
    )12-17(19)31-6)20-23-14(2
    )24-21(27(20)25-13)26(7-9
    -28-3)8-10-29-4/h11-12H,7
    -10H2,1-6H3;
    HRAPPNKLKGTORN-UHFFFAOYSA-N    		 COCCN(CCOC)c1nc(C)nc2n1nc(C)c2c3c(OC)cc(
    Br)cc3OC; Cc1c(c2nc(nc(n2n1)N(CCOC)CCOC)
    C)c3c(cc(cc3OC)Br)OC    		 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
    16689 CWA
    CHEMBL4072669    		 1 C15 H14 F2 N2 O2 InChI=1S/C15H14F2N2O2/c1-
    15(2)12(19-8-18-7-11(19)1
    3(16)17)9-5-3-4-6-10(9)14
    (20)21-15/h3-8,12-13H,1-2
    H3/t12-/m1/s1;
    LAMQMSRGFJHTEW-GFCCVEGCSA-N    		 CC1(C)OC(=O)c2ccccc2[C@H]1n3cncc3C(F)F;
    c1cc2C(C(C)(C)OC(c2cc1)=O)n3cncc3C(F)F;
    CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C(F)F; C
    C1(C(c2ccccc2C(=O)O1)n3cncc3C(F)F)C; CC1
    ([C@@H](c2ccccc2C(=O)O1)n3cncc3C(F)F)C    		 (4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
    16690 CWB
    CHEMBL1290003
    DB00889
    ZINC000100018854    		 29 C18 H24 N4 O InChI=1S/C18H24N4O/c1-21-
    13-6-5-7-14(21)11-12(10-1
    3)19-18(23)17-15-8-3-4-9-
    16(15)22(2)20-17/h3-4,8-9
    ,12-14H,5-7,10-11H2,1-2H3
    ,(H,19,23)/t12-,13+,14-;
    MFWNKCLOYSRHCJ-BTTYYORXSA-N    		 CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c3nn(C)c4
    ccccc34; O=C(c2nn(c1ccccc12)C)NC4CC3N(C)
    C(CCC3)C4; Cn1c2ccccc2c(n1)C(=O)NC3C[C@H
    ]4CCC[C@@H](C3)N4C; Cn1c2ccccc2c(n1)C(=O
    )NC3CC4CCCC(C3)N4C; CN1[CH]2CCC[CH]1CC(C
    2)NC(=O)c3nn(C)c4ccccc34    		 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;
    GRANISETRON
    16691 CWC
    CHEMBL3425950
    ZINC000230520996    		 4 C19 H22 N4 O InChI=1S/C19H22N4O/c1-23(
    2)10-4-7-19(24)22-15-11-1
    4(12-20-13-15)16-5-3-6-18
    -17(16)8-9-21-18/h3,5-6,8
    -9,11-13,21H,4,7,10H2,1-2
    H3,(H,22,24);
    QVBOWRMZONBBIK-UHFFFAOYSA-N    		 O=C(Nc3cc(c1cccc2c1ccn2)cnc3)CCCN(C)C; C
    N(C)CCCC(=O)Nc1cc(cnc1)c2cccc3c2cc[nH]3;
    CN(C)CCCC(=O)Nc1cncc(c1)c2cccc3[nH]ccc2
    3    		 4-(dimethylamino)-N-[5-(1H-indol-4-yl)pyridin-3-yl]butanamide
    16692 CWD
    CHEMBL121388    		 4 C7 H8 Cl N3 O4 InChI=1S/C7H8ClN3O4/c8-3-
    1-11(2-4(9)6(13)14)7(15)1
    0-5(3)12/h1,4H,2,9H2,(H,1
    3,14)(H,10,12,15)/t4-/m0/
    s1;
    HEHLSRRDKJVHOM-BYPYZUCNSA-N    		 C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)Cl; N
    [C@@H](CN1C=C(Cl)C(=O)NC1=O)C(O)=O; O=C(
    O)C(N)CN1C=C(Cl)C(=O)NC1=O; C1=C(C(=O)NC
    (=O)N1CC(C(=O)O)N)Cl; N[CH](CN1C=C(Cl)C(
    =O)NC1=O)C(O)=O    		 3-(5-chloro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine;
    chlorowillardiine
    16693 CWE
    ZINC000000001785    		 11 C15 H12 O5 InChI=1S/C15H12O5/c16-9-3
    -1-8(2-4-9)13-7-12(19)15-
    11(18)5-10(17)6-14(15)20-
    13/h1-6,13,16-18H,7H2/t13
    -/m1/s1;
    FTVWIRXFELQLPI-CYBMUJFWSA-N    		 Oc1ccc(cc1)[C@H]2CC(=O)c3c(O)cc(O)cc3O2;
    c1cc(ccc1[C@H]2CC(=O)c3c(cc(cc3O2)O)O)O
    ; c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O; O
    c1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2    		 R-naringenin
    16694 CWF 2 C9 H19 N O2 InChI=1S/C9H19NO2/c1-8(10
    )6-4-2-3-5-7-9(11)12/h8H,
    2-7,10H2,1H3,(H,11,12)/t8
    -/m0/s1;
    VXBHEKXWXPQBQM-QMMMGPOBSA-N    		 C[C@H](N)CCCCCCC(O)=O; C[C@@H](CCCCCCC(=
    O)O)N; C[CH](N)CCCCCCC(O)=O; CC(CCCCCCC(
    =O)O)N    		 (8S)-8-azanylnonanoic acid
    16695 CWG 1 C13 H13 Cl N2 O InChI=1S/C13H13ClN2O/c1-8
    -9(2)13(17-3)16-15-12(8)1
    0-4-6-11(14)7-5-10/h4-7H,
    1-3H3;
    PROOZMFBOUKEMX-UHFFFAOYSA-N    		 Cc1c(c(nnc1c2ccc(cc2)Cl)OC)C; COc1nnc(c(
    C)c1C)c2ccc(Cl)cc2; c1(c(C)c(c(OC)nn1)C)
    c2ccc(cc2)Cl    		 3-(4-chlorophenyl)-6-methoxy-4,5-dimethylpyridazine
    16696 CWH 4 C27 H49 N O8 InChI=1S/C27H49NO8/c1-16(
    7-10-22(31)11-8-17(2)13-1
    4-28-26(33)20(5)29)9-12-2
    3(35-21(6)30)15-24-18(3)2
    5(32)19(4)27(34)36-24/h16
    -20,22-24,27,29,31,34H,7-
    15H2,1-6H3,(H,28,33)/t16-
    ,17+,18-,19+,20+,22+,23+,
    24-,27+/m1/s1;
    OEJUFLVQZDMQAY-BVGDNXMFSA-N    		 C[C@@H]1[C@H](O[C@@H]([C@H](C1=O)C)O)C[C
    @H](CC[C@H](C)CC[C@@H](CC[C@H](C)CCNC(=O
    )[C@H](C)O)O)OC(=O)C; CC1C(OC(C(C1=O)C)O
    )CC(CCC(C)CCC(CCC(C)CCNC(=O)C(C)O)O)OC(=
    O)C; C[C@H](CCNC(=O)[C@H](C)O)CC[C@@H](O
    )CC[C@@H](C)CC[C@@H](C[C@H]1O[C@H](O)[C@
    @H](C)C(=O)[C@@H]1C)OC(C)=O; C[CH](CCNC(
    =O)[CH](C)O)CC[CH](O)CC[CH](C)CC[CH](C[C
    H]1O[CH](O)[CH](C)C(=O)[CH]1C)OC(C)=O    		 [(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimeth yl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate;
    LC-KA05
    16697 CWI 4 C10 H25 O18 P3 InChI=1S/C10H25O18P3/c11-
    5(1-25-29(17,18)19)9(15)7
    (13)3-27-31(23,24)28-4-8(
    14)10(16)6(12)2-26-30(20,
    21)22/h5-16H,1-4H2,(H,23,
    24)(H2,17,18,19)(H2,20,21
    ,22)/t5-,6+,7+,8-,9-,10+;
    WSKFFGXJZASWLI-UXAOAXNSSA-N    		 O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@H](O)CO
    [P](O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO[P
    ](O)(O)=O; O[CH](CO[P](O)(O)=O)[CH](O)[C
    H](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)
    CO[P](O)(O)=O; C(C(C(C(COP(=O)(O)OCC(C(C
    (COP(=O)(O)O)O)O)O)O)O)O)OP(=O)(O)O; C([
    C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]
    ([C@H](COP(=O)(O)O)O)O)O)O)O)O)OP(=O)(O)
    O    		 [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] [(2~{S},3~{R},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl] hydrogen phosphate
    16698 CWJ
    CHEMBL4850447
    ZINC000000135257    		 2 C10 H11 N O InChI=1S/C10H11NO/c1-7-5-
    8-6-9(12-2)3-4-10(8)11-7/
    h3-6,11H,1-2H3;
    VSWGLJOQFUMFOQ-UHFFFAOYSA-N    		 COc1ccc2[nH]c(C)cc2c1; c12ccc(cc1cc(C)n2
    )OC; Cc1cc2cc(ccc2[nH]1)OC    		 5-methoxy-2-methyl-1H-indole
    16699 CWK
    CHEMBL3417101
    ZINC000220950710    		 1 C19 H18 Cl N O6 InChI=1S/C19H18ClNO6/c20-
    13-7-12(11-3-1-10(8-21)2-
    4-11)5-6-14(13)26-19-18(2
    5)17(24)16(23)15(9-22)27-
    19/h1-7,15-19,22-25H,9H2/
    t15-,16-,17+,18+,19+/m1/s
    1;
    NJQGFQIHQPLUNX-GFEQUFNTSA-N    		 OC[CH]1O[CH](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)
    [CH](O)[CH](O)[CH]1O; N#Cc1ccc(cc1)c3ccc
    (OC2OC(C(O)C(O)C2O)CO)c(Cl)c3; c1cc(ccc1
    C#N)c2ccc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O
    ; c1cc(ccc1C#N)c2ccc(c(c2)Cl)O[C@@H]3[C@
    H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; OC[C@
    H]1O[C@H](Oc2ccc(cc2Cl)c3ccc(cc3)C#N)[C@
    @H](O)[C@@H](O)[C@@H]1O    		 3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile
    16700 CWL
    ZINC000003870894    		 1 C11 H21 N O4 InChI=1S/C11H21NO4/c1-8(1
    2)9(7-11(15)16)5-3-2-4-6-
    10(13)14/h8-9H,2-7,12H2,1
    H3,(H,13,14)(H,15,16)/t8-
    ,9-/m1/s1;
    NHQUUILSXUJSSP-RKDXNWHRSA-N    		 C[C@@H](N)[C@H](CCCCCC(O)=O)CC(O)=O; C[C
    @H]([C@H](CCCCCC(=O)O)CC(=O)O)N; CC(C(CC
    CCCC(=O)O)CC(=O)O)N; C[CH](N)[CH](CCCCCC
    (O)=O)CC(O)=O    		 (3R)-3-[(1R)-1-azanylethyl]nonanedioic acid
    16701 CWM
    ZINC000076209601    		 2 C8 H8 N2 O InChI=1S/C8H8N2O/c1-5-9-6
    -3-2-4-7(11)8(6)10-5/h2-4
    ,11H,1H3,(H,9,10);
    HLPAESMITTURFN-UHFFFAOYSA-N    		 Cc1[nH]c2c(O)cccc2n1; c1c(O)c2nc(C)nc2cc
    1; Cc1[nH]c2c(n1)cccc2O    		 2-methyl-1H-benzimidazol-7-ol
    16702 CWN 0 C58 H71 N20 O10 S InChI=1S/C58H70N20O10S/c1
    -33-49(62-32-89-33)57(87)
    67-38-23-44(76(8)29-38)55
    (85)65-36-21-42(74(6)27-3
    6)53(83)63-34-19-40(72(4)
    25-34)51(81)60-15-11-13-4
    8(80)69-46-31-78(10)50(70
    -46)58(88)68-39-24-45(77(
    9)30-39)56(86)66-37-22-43
    (75(7)28-37)54(84)64-35-2
    0-41(73(5)26-35)52(82)61-
    17-14-47(79)59-16-12-18-7
    1(2)3/h19-32H,11-18H2,1-1
    0H3,(H,59,79)(H,60,81)(H,
    61,82)(H,63,83)(H,64,84)(
    H,65,85)(H,66,86)(H,67,87
    )(H,68,88)(H,69,80)/p+1;
    HKFXWRQIBKGGHN-UHFFFAOYSA-O    		 Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ncsc
    4C)cn3C)cn2C)cc1C(=O)NCCCC(=O)Nc5cn(C)c(
    n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C
    (=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](
    C)C; Cc1c(ncs1)C(=O)Nc2cc(n(c2)C)C(=O)Nc
    3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCCC(
    =O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7
    cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O
    )NCCC[NH+](C)C)C    		 NtMe polyamide
    16703 CWO 1 Co H2 O61 P2 W17 InChI=1S/Co.2HO4P.17H2O.3
    6O.17W/c;2*1-5(2,3)4;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;/h;2*5H;17
    *1H2;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;/q;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;17*+1/p-17;
    MRXRADKQNKKZNK-UHFFFAOYSA-A    		 [O][W]1234O[Co]56O[W]78(O1)(O2P91O2[W]%1
    0%11(O5)(O[W]5%12(O6)(O9[W]6(O7)(O5)(O[W
    ]57(O8)(O1[W]1(O3)(O5)(O[W]2(O4)(O%10)(O
    [W]234(O[W]58(O%11)(O2P29O%10[W]%11(O%12
    )(O5)(O[W]%105(O6)(O[W]6%10(O7)(O2[W](O1
    )(O3)(O6)(O[W]12(O4)(O93[W](O8)(O%11)(O1
    )(O[W]3(O5)(O%10)(O2)[O])[O])[O])[O])[O]
    )[O])[O])[O])[O])[O])[O])[O])[O])[O])[O]
    )[O]; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
    O1[PH]23O[W]456O[Co]78O[W]9%10O[W]%11%12
    O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%1
    6%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W
    ]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)
    (O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%
    22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O
    %14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O
    6; O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[
    PH]23O[W]456O[Co@@]78O[W]9%10O[W]%11%12O
    [W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16
    %17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]
    %22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(
    O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%2
    2)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%
    14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6    		 Co(II)-substituted Wells-Dawson
    16704 CWP 2 C13 H16 N6 InChI=1S/C13H16N6/c1-8-4-
    5-11-12(15-8)17-13(16-11)
    14-7-10-6-9(2)18-19(10)3/
    h4-6H,7H2,1-3H3,(H2,14,15
    ,16,17);
    CZOWPFJOPIQOCT-UHFFFAOYSA-N    		 Cn1nc(C)cc1CNc2[nH]c3nc(C)ccc3n2; Cc1ccc
    2c(n1)[nH]c(n2)NCc3cc(nn3C)C; c1(nc2c(n1
    )ccc(C)n2)NCc3cc(C)nn3C    		 N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine
    16705 CWQ 6 C29 H37 N4 O2 InChI=1S/C29H36N4O2/c1-31
    (2)15-16-33(29(35)26-13-1
    2-22-10-5-11-27(34)28(22)
    30-26)20-21-7-6-14-32(19-
    21)25-17-23-8-3-4-9-24(23
    )18-25/h3-5,8-13,21,25,34
    H,6-7,14-20H2,1-2H3/p+1/t
    21-/m1/s1;
    JJYUCJIZTWRMMC-OAQYLSRUSA-O    		 C[NH+](C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3
    C2)C(=O)c4ccc5cccc(c5n4)O; C[NH+](C)CCN(
    C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5c
    ccc(O)c5n4; C[NH+](C)CCN(CC1CCCN(C1)C2Cc
    3ccccc3C2)C(=O)c4ccc5cccc(c5n4)O; C[NH+]
    (C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=
    O)c4ccc5cccc(O)c5n4    		 2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
    16706 CWR
    ZINC000103537506    		 0 C6 H8 N2 O3 InChI=1S/C6H8N2O3/c1-4-6(
    11)8(3-7-4)2-5(9)10/h2-3H
    2,1H3,(H,9,10);
    PQCLFXQUIHKATH-UHFFFAOYSA-N    		 CC1=NCN(CC(O)=O)C1=O; CC1=NCN(C1=O)CC(=O
    )O; O=C1C(=NCN1CC(=O)O)C    		 (4-methyl-5-oxo-2,5-dihydro-1H-imidazol-1-yl)acetic acid;
    (ALA-SER-GLY) CHROMOPHORE
    16707 CWS
    ZINC000005589376    		 4 C9 H9 N3 InChI=1S/C9H9N3/c1-6-2-3-
    8-7(4-6)9(10)12-5-11-8/h2
    -5H,1H3,(H2,10,11,12);
    QLGGAJVPIQZKIJ-UHFFFAOYSA-N    		 Cc1ccc2ncnc(N)c2c1; Cc1ccc2c(c1)c(ncn2)N
    ; n2c1c(cc(cc1)C)c(nc2)N    		 6-METHYLQUINAZOLIN-4-AMINE
    16708 CWT
    CHEMBL1802844
    ZINC000072108873    		 1 C15 H17 N3 O3 InChI=1S/C15H17N3O3/c1-9(
    2)16-15-17-11(14(19)18(15
    )3)6-10-4-5-12-13(7-10)21
    -8-20-12/h4-7,9H,8H2,1-3H
    3,(H,16,17)/b11-6-;
    ILLXEUXWCCUOCH-WDZFZDKYSA-N    		 CC(C)NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C;
    CC(C)NC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C;
    CC(C)NC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C; CC
    (C)NC1=N/C(=C\c2ccc3c(c2)OCO3)/C(=O)N1C;
    O=C1N(C(=N/C1=C\c2ccc3OCOc3c2)NC(C)C)C    		 (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one;
    Leucettine L4
    16709 CWU
    ZINC000095920907    		 4 C18 H16 O5 InChI=1S/C18H16O5/c19-14-
    8-10-3-1-2-4-12(10)13(14)
    7-11-5-6-15-17(23-9-22-15
    )16(11)18(20)21/h1-6,13-1
    4,19H,7-9H2,(H,20,21)/t13
    -,14+/m0/s1;
    FKYANCWJUDZVNQ-UONOGXRCSA-N    		 c1ccc2c(c1)C[C@H]([C@H]2Cc3ccc4c(c3C(=O)
    O)OCO4)O; O[CH]1Cc2ccccc2[CH]1Cc3ccc4OCO
    c4c3C(O)=O; O[C@@H]1Cc2ccccc2[C@@H]1Cc3c
    cc4OCOc4c3C(O)=O; c1ccc2c(c1)CC(C2Cc3ccc
    4c(c3C(=O)O)OCO4)O; O=C(O)c1c(ccc2OCOc12
    )CC4c3ccccc3CC4O    		 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
    16710 CWV 1 C15 H13 B N2 O2 InChI=1S/C15H13BN2O2/c17-
    15-14-5-4-11(8-12(14)6-7-
    18-15)10-2-1-3-13(9-10)16
    (19)20/h1-9,19-20H,(H2,17
    ,18);
    CCUGLTODPQTEBR-UHFFFAOYSA-N    		 B(c1cccc(c1)c2ccc3c(c2)ccnc3N)(O)O; Nc1n
    ccc2cc(ccc12)c3cccc(c3)B(O)O; B(O)(O)c3c
    ccc(c2cc1ccnc(N)c1cc2)c3    		 [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid
    16711 CWW
    CHEMBL4449908    		 1 C17 H16 Br N7 O2 InChI=1S/C17H16BrN7O2/c1-
    2-20-17(27)24-15-6-14(25-
    10-11(18)7-22-25)13(9-21-
    15)16(26)23-12-4-3-5-19-8
    -12/h3-10H,2H2,1H3,(H,23,
    26)(H2,20,21,24,27);
    MHDUFODFABPRAE-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc(n2cc(Br)cn2)c(cn1)C(=O)Nc3
    cccnc3; CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccn
    c2)n3cc(cn3)Br    		 4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide
    16712 CWX 1 C19 H23 N O8 S InChI=1S/C19H23NO8S/c1-20
    -29(25,26)14-8-4-12(5-9-1
    4)11-2-6-13(7-3-11)27-19-
    18(24)17(23)16(22)15(10-2
    1)28-19/h2-9,15-24H,10H2,
    1H3/t15-,16-,17+,18-,19+/
    m1/s1;
    CVQPQNFDTNLHAE-FQBWVUSXSA-N    		 CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)OC3C(C(C(
    C(O3)CO)O)O)O; O=S(=O)(NC)c1ccc(cc1)c3cc
    c(OC2OC(C(O)C(O)C2O)CO)cc3; CN[S](=O)(=O
    )c1ccc(cc1)c2ccc(O[C@H]3O[C@H](CO)[C@@H]
    (O)[C@H](O)[C@H]3O)cc2; CNS(=O)(=O)c1ccc
    (cc1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H
    ]([C@H](O3)CO)O)O)O; CN[S](=O)(=O)c1ccc(
    cc1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[
    CH]3O)cc2    		 4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfonamide
    16713 CWY
    CHEMBL4081453    		 3 C16 H18 N2 O6 InChI=1S/C16H18N2O6/c1-24
    -8-4-2-3-7(5-8)13(19)18-9
    -6-16(17,15(22)23)12-10(9
    )11(12)14(20)21/h2-5,9-12
    H,6,17H2,1H3,(H,18,19)(H,
    20,21)(H,22,23)/t9-,10-,1
    1-,12-,16-/m0/s1;
    UXNRHIJPZNNDDJ-VZAVHYRXSA-N    		 COc1cccc(c1)C(=O)N[CH]2C[C](N)([CH]3[CH]
    2[CH]3C(O)=O)C(O)=O; OC(C3(CC(NC(=O)c1cc
    (OC)ccc1)C2C(C(O)=O)C23)N)=O; COc1cccc(c
    1)C(=O)N[C@H]2C[C@]([C@H]3[C@@H]2[C@@H]3
    C(=O)O)(C(=O)O)N; COc1cccc(c1)C(=O)N[C@H
    ]2C[C@](N)([C@H]3[C@@H]2[C@@H]3C(O)=O)C(
    O)=O; COc1cccc(c1)C(=O)NC2CC(C3C2C3C(=O)
    O)(C(=O)O)N    		 (1S,2S,4S,5R,6S)-2-amino-4-[(3-methoxybenzene-1-carbonyl)amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
    16714 CWZ
    ZINC000098208769    		 1 C27 H28 N4 S InChI=1S/C27H28N4S/c1-4-2
    2(17-29-12-9-21-6-3-11-28
    -16-21)14-24(7-1)25-8-2-5
    -23(15-25)18-31-13-10-26-
    27(19-31)32-20-30-26/h1-8
    ,11,14-16,20,29H,9-10,12-
    13,17-19H2;
    WPEZKMWVHQXQCY-UHFFFAOYSA-N    		 c1cc(cc(c1)c2cccc(c2)CN3CCc4c(scn4)C3)CN
    CCc5cccnc5; n1c2c(sc1)CN(CC2)Cc5cccc(c3c
    ccc(c3)CNCCc4cccnc4)c5; C(Cc1cccnc1)NCc2
    cccc(c2)c3cccc(CN4CCc5ncsc5C4)c3    		 N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamine
    16715 CX0
    ZINC000033505428    		 2 C10 H16 N6 O10 P2 InChI=1S/C10H16N6O10P2/c1
    1-7-4-8(15-10(12)14-7)16(
    2-13-4)9-6(18)5(17)3(25-9
    )1-24-28(22,23)26-27(19,2
    0)21/h2-3,5-6,9,17-18H,1H
    2,(H,22,23)(H2,19,20,21)(
    H4,11,12,14,15)/t3-,5-,6-
    ,9-/m1/s1;
    LOLGBDCHBIGJHI-UUOKFMHZSA-N    		 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(O)OP(=O)(O)O)O)O)N)N; Nc1nc(
    N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O
    )(O)=O)[C@@H](O)[C@H]3O)c2n1; c1nc2c(nc(
    nc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O
    )N)N; Nc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(
    =O)O[P](O)(O)=O)[CH](O)[CH]3O)c2n1    		 [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
    16716 CX1
    ZINC000058632219    		 1 C33 H35 N5 O7 InChI=1S/C33H35N5O7/c1-38
    (31(41)27(18-25-19-34-21-
    35-25)37-33(44)45-20-24-1
    0-6-3-7-11-24)29(17-22-8-
    4-2-5-9-22)30(40)36-28(32
    (42)43)16-23-12-14-26(39)
    15-13-23/h2-15,19,21,27-2
    9,39H,16-18,20H2,1H3,(H,3
    4,35)(H,36,40)(H,37,44)(H
    ,42,43)/t27-,28-,29-/m0/s
    1;
    CPZRYRVSOCXUSE-AWCRTANDSA-N    		 CN(C(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)O)C(=O
    )O)C(=O)C(Cc3c[nH]cn3)NC(=O)OCc4ccccc4;
    CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(
    cc2)O)C(=O)O)C(=O)[C@H](Cc3c[nH]cn3)NC(=
    O)OCc4ccccc4; CN([CH](Cc1ccccc1)C(=O)N[C
    H](Cc2ccc(O)cc2)C(O)=O)C(=O)[CH](Cc3c[nH
    ]cn3)NC(=O)OCc4ccccc4; CN([C@@H](Cc1cccc
    c1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(=O
    )[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4; O=C
    (O)C(NC(=O)C(N(C(=O)C(NC(=O)OCc1ccccc1)C
    c2ncnc2)C)Cc3ccccc3)Cc4ccc(O)cc4    		 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-L-tyrosine
    16717 CX2
    ZINC000098208770    		 0 C11 H19 N4 O6 P S InChI=1S/C11H19N4O6PS/c12
    -9-1-3-15(11(17)14-9)10-5
    -7(16)8(21-10)6-20-22(18,
    19)13-2-4-23/h1,3,7-8,10,
    16,23H,2,4-6H2,(H2,12,14,
    17)(H2,13,18,19)/t7-,8+,1
    0+/m0/s1;
    UBFVQIIQWMOGNR-QXFUBDJGSA-N    		 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P]
    (O)(=O)NCCS)O2; O=P(O)(OCC2OC(N1C(=O)N=C
    (N)C=C1)CC2O)NCCS; C1C(C(OC1N2C=CC(=NC2=
    O)N)COP(=O)(NCCS)O)O; C1[C@@H]([C@H](O[C
    @H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(NCCS)O)O
    ; NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(=O)NCCS)O2    		 2'-deoxy-5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}cytidine
    16718 CX3 0 C19 H22 N4 O2 Pt InChI=1S/C19H22N4O2.Pt/c2
    0-8-12-22(13-9-21)10-3-11
    -23-18(24)15-6-1-4-14-5-2
    -7-16(17(14)15)19(23)25;/
    h1-2,4-7,20-21H,3,8-13H2;
    /q-2;+3;
    WIRAZSMQYSTXQY-UHFFFAOYSA-N    		 O=C3c1c2c(ccc1)cccc2C(=O)N3CCC[N+]45[Pt]
    (NCC4)NCC5; c1cc2cccc3c2c(c1)C(=O)N(C3=O
    )CCC[N+]45CCN[Pt]4NCC5; O=C1N(CCCN2CCN[P
    t]NCC2)C(=O)c3cccc4cccc1c34    		 [2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)
    16719 CX4
    ZINC000001406332    		 1 C12 H12 Cl N3 InChI=1S/C12H12ClN3/c13-9
    -3-4-10-11(5-9)15-7-16-12
    (10)14-6-8-1-2-8/h3-5,7-8
    H,1-2,6H2,(H,14,15,16);
    ZXFUVGWLRJOTTC-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)ncnc2NCC3CC3; Clc3ccc1c(ncn
    c1NCC2CC2)c3; Clc1ccc2c(NCC3CC3)ncnc2c1    		 7-chloro-N-(cyclopropylmethyl)quinazolin-4-amine
    16720 CX5
    CHEMBL136800
    DB06247
    ZINC000000006489    		 2 C14 H15 N3 O InChI=1S/C14H15N3O/c18-14
    (17-8-2-1-3-9-17)11-4-5-1
    2-13(10-11)16-7-6-15-12/h
    4-7,10H,1-3,8-9H2;
    ANDGGVOPIJEHOF-UHFFFAOYSA-N    		 O=C(c2cc1nccnc1cc2)N3CCCCC3; c1cc2c(cc1C
    (=O)N3CCCCC3)nccn2; O=C(N1CCCCC1)c2ccc3n
    ccnc3c2    		 piperidin-1-yl(quinoxalin-6-yl)methanone
    16721 CX6
    DB07598
    ZINC000003959449    		 6 C13 H13 N O4 InChI=1S/C13H13NO4/c15-13
    -8-6-10-11(17-5-4-16-10)7
    -9(8)18-12-2-1-3-14(12)13
    /h6-7,12H,1-5H2/t12-/m1/s
    1;
    RQEPVMAYUINZRE-GFCCVEGCSA-N    		 c1c2c(cc3c1OCCO3)OC4CCCN4C2=O; O=C1c3c(O
    C2N1CCC2)cc4OCCOc4c3; c1c2c(cc3c1OCCO3)O
    [C@@H]4CCCN4C2=O; O=C1N2CCC[CH]2Oc3cc4OC
    COc4cc13; O=C1N2CCC[C@H]2Oc3cc4OCCOc4cc1
    3    		 2,3,6A,7,8,9-HEXAHYDRO-11H-[1,4]DIOXINO[2,3-G]PYRROLO[2,1-B][1,3]BENZOXAZIN-11-ONE
    16722 CX7 1 C21 H34 O4 InChI=1S/C21H34O4/c1-12(2
    )14-6-8-20(4)10-16-15(7-9
    -21(16,24)11-25-5)13(3)18
    (22)19(23)17(14)20/h10,12
    -13,15,18-19,22-24H,6-9,1
    1H2,1-5H3/b16-10+/t13-,15
    +,18-,19-,20-,21+/m1/s1;
    AKKFAKCBIIOLLX-LQQINCHMSA-N    		 COC[C@@]1(O)CC[C@H]\2[C@@H](C)[C@@H](O)[
    C@H](O)C3=C(CC[C@]3(C)\C=C1\2)C(C)C; C[C
    @@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3
    [C@H]([C@@H]1O)O)C(C)C)C)(COC)O; CC1C2CC
    C(C2=CC3(CCC(=C3C(C1O)O)C(C)C)C)(COC)O;
    O(C)CC3(O)C2=CC1(C(=C(CC1)C(C)C)C(O)C(O)
    C(C2CC3)C)C; COC[C]1(O)CC[CH]2[CH](C)[CH
    ](O)[CH](O)C3=C(CC[C]3(C)C=C12)C(C)C    		 Cotylenol;
    (1R,3aS,4R,5R,6R,9aR,10E)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-decahydrodicyclopenta[a ,d][8]annulene-1,5,6-triol
    16723 CX8 0 C19 H21 N4 O2 Pt InChI=1S/C19H21N4O2.Pt/c2
    0-8-10-22-12-11-21-9-3-13
    -23-18(24)15-6-1-4-14-5-2
    -7-16(17(14)15)19(23)25;/
    h1-2,4-7,20H,3,8-13H2;/q-
    3;+3;
    XUMMUUAWYGZUAF-UHFFFAOYSA-N    		 O=C3c1c2c(ccc1)cccc2C(=O)N3CCCN5[Pt]4NCC
    N4CC5; c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN
    4CCN5[Pt]4NCC5; O=C1N(CCCN2CCN3CCN[Pt]23
    )C(=O)c4cccc5cccc1c45    		 [2-{3-[(2-{[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dionato(3-)]platinum
    16724 CX9
    CHEMBL1738785
    ZINC000034602313    		 12 C16 H18 N8 O4 InChI=1S/C16H18N8O4/c1-20
    -8-19-12-10(20)14(26)24(1
    6(28)22(12)3)6-4-5-23-13(
    25)9-11(18-7-17-9)21(2)15
    (23)27/h7-8H,4-6H2,1-3H3,
    (H,17,18);
    PUHJHZQYIBJCSQ-UHFFFAOYSA-N    		 Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([
    nH]cn4)N(C3=O)C; Cn1cnc2N(C)C(=O)N(CCCN3
    C(=O)N(C)c4[nH]cnc4C3=O)C(=O)c12    		 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PROPYL]PURINE-2,6-DIONE;
    BISDIONIN F;
    3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE
    16725 CXA
    CHEMBL422668
    DB03012    		 4 C9 H12 N2 O4 S InChI=1S/C9H12N2O4S/c10-1
    6(14,15)11-8(9(12)13)6-7-
    4-2-1-3-5-7/h1-5,8,11H,6H
    2,(H,12,13)(H2,10,14,15)/
    t8-/m0/s1;
    PHGMHLLGXKQIDY-QMMMGPOBSA-N    		 N[S](=O)(=O)N[CH](Cc1ccccc1)C(O)=O; c1cc
    c(cc1)CC(C(=O)O)NS(=O)(=O)N; c1ccc(cc1)C
    [C@@H](C(=O)O)NS(=O)(=O)N; O=S(=O)(NC(C(
    =O)O)Cc1ccccc1)N; N[S](=O)(=O)N[C@@H](Cc
    1ccccc1)C(O)=O    		 PHENYLALANINE-N-SULFONAMIDE
    16726 CXB
    CHEMBL227452
    DB07599
    ZINC000169748500    		 1 C7 H11 B N4 O4 S InChI=1S/C7H11BN4O4S/c1-1
    6-12-5(4-2-17-7(9)11-4)6(
    13)10-3-8(14)15/h2,14-15H
    ,3H2,1H3,(H2,9,11)(H,10,1
    3)/b12-5-;
    FMYGJTQJYFMFCR-XGICHPGQSA-N    		 B(CNC(=O)/C(=N\OC)/c1csc(n1)N)(O)O; CO\N
    =C(/C(=O)NCB(O)O)c1csc(N)n1; O=C(C(=N\OC
    )/c1nc(sc1)N)NCB(O)O; B(CNC(=O)C(=NOC)c1
    csc(n1)N)(O)O; CON=C(C(=O)NCB(O)O)c1csc(
    N)n1    		 [(2-AMINO-ALPHA-METHOXYIMINO-4-THIAZOLYLACETYL)AMINO]METHYLBORONIC ACID
    16727 CXC
    CHEMBL4437182    		 2 C10 H17 N6 O13 P3 InChI=1S/C10H17N6O13P3/c1
    1-7-4-8(15-10(12)14-7)16(
    2-13-4)9-6(18)5(17)3(27-9
    )1-26-31(22,23)29-32(24,2
    5)28-30(19,20)21/h2-3,5-6
    ,9,17-18H,1H2,(H,22,23)(H
    ,24,25)(H2,19,20,21)(H4,1
    1,12,14,15)/t3-,5-,6-,9-/
    m1/s1;
    CABDYDUZLRXGTB-UUOKFMHZSA-N    		 c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=
    O)(O)OP(=O)(O)O)O)O)N)N; c1nc2c(nc(nc2n1
    [C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)O)O)O)N)N; Nc1nc(N)c2nc
    n([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=O)[CH](O)[CH]3O)c2n1; Nc1nc(N)c2n
    cn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    16728 CXD
    CHEMBL2180964
    ZINC000095575912    		 1 C18 H10 Cl3 F N4 O2 InChI=1S/C18H10Cl3FN4O2/c
    19-11-3-9(6-23)4-12(5-11)
    28-16-13(20)2-1-10(14(16)
    22)7-24-18(27)15-17(21)26
    -8-25-15/h1-5,8H,7H2,(H,2
    4,27)(H,25,26);
    FCSGFPSBYUHMIF-UHFFFAOYSA-N    		 O=C(NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)
    c3c(Cl)ncn3; c1cc(c(c(c1CNC(=O)c2c(nc[nH
    ]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl; Fc1c(CNC(
    =O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)
    C#N    		 4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide
    16729 CXE
    ZINC000014880431    		 0 C20 H42 O6 InChI=1S/C20H42O6/c1-2-3-
    4-5-6-7-8-9-11-22-13-15-2
    4-17-19-26-20-18-25-16-14
    -23-12-10-21/h21H,2-20H2,
    1H3;
    QAXPOSPGRHYIHE-UHFFFAOYSA-N    		 CCCCCCCCCCOCCOCCOCCOCCOCCO; O(CCO)CCOCCO
    CCOCCOCCCCCCCCCC    		 PENTAETHYLENE GLYCOL MONODECYL ETHER
    16730 CXF
    CHEMBL46778
    DB03559
    ZINC000000332634    		 33 C7 H13 N O InChI=1S/C7H13NO/c9-6-8-7
    -4-2-1-3-5-7/h6-7H,1-5H2,
    (H,8,9);
    SWGXDLRCJNEEGZ-UHFFFAOYSA-N    		 C1CCC(CC1)NC=O; O=CNC1CCCCC1 CYCLOHEXYLFORMAMIDE
    16731 CXG
    CHEMBL3221307
    ZINC000098208771    		 2 C40 H55 N5 O6 InChI=1S/C40H55N5O6/c1-38
    (2,3)32(34(46)41-7)42-36(
    48)40(50,26-28-16-11-9-12
    -17-28)24-15-25-45(44-35(
    47)33(39(4,5)6)43-37(49)5
    1-8)27-29-20-22-31(23-21-
    29)30-18-13-10-14-19-30/h
    9-14,16-23,32-33,50H,15,2
    4-27H2,1-8H3,(H,41,46)(H,
    42,48)(H,43,49)(H,44,47)/
    t32-,33-,40-/m1/s1;
    TXYBNSUGKNIMSP-UBNGCCFSSA-N    		 CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc
    (cc1)c2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C)
    (C)C)Cc3ccccc3)C(C)(C)C; CC(C)(C)[C@@H](
    C(=O)NC)NC(=O)[C@@](CCC[N@](Cc1ccc(cc1)c
    2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(C
    c3ccccc3)O; CC(C)(C)C(C(=O)NC)NC(=O)C(CC
    CN(Cc1ccc(cc1)c2ccccc2)NC(=O)C(C(C)(C)C)
    NC(=O)OC)(Cc3ccccc3)O; CNC(=O)[CH](NC(=O
    )[C](O)(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[
    CH](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C    		 METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE
    16732 CXH
    CHEMBL4639584
    ZINC000000111813    		 2 C8 H7 Cl2 N O S InChI=1S/C8H7Cl2NOS/c9-6-
    2-1-5(3-7(6)10)11-8(12)4-
    13/h1-3,13H,4H2,(H,11,12);
    OXXGBQLQQBKIJO-UHFFFAOYSA-N    		 c1cc(c(cc1NC(=O)CS)Cl)Cl; SCC(=O)Nc1ccc(
    Cl)c(Cl)c1    		 ~{N}-(3,4-dichlorophenyl)-2-sulfanyl-ethanamide
    16733 CXI 2 C11 H15 N O InChI=1S/C11H15NO/c12-7-6
    -11(8-13-9-11)10-4-2-1-3-
    5-10/h1-5H,6-9,12H2;
    WOFYQYBPLNLJAS-UHFFFAOYSA-N    		 c1ccc(cc1)C2(COC2)CCN; NCCC1(COC1)c2cccc
    c2    		 2-(3-phenyloxetan-3-yl)ethanamine
    16734 CXJ
    ZINC000000406430    		 1 C8 H6 F2 O3 InChI=1S/C8H6F2O3/c9-5-1-
    4(2-6(10)3-5)7(11)8(12)13
    /h1-3,7,11H,(H,12,13)/t7-
    /m0/s1;
    PHMLPPFFMSRWBK-ZETCQYMHSA-N    		 O[C@H](C(O)=O)c1cc(F)cc(F)c1; c1c(cc(cc1
    F)F)C(C(=O)O)O; O[CH](C(O)=O)c1cc(F)cc(F
    )c1; c1c(cc(cc1F)F)[C@@H](C(=O)O)O; c1c(
    cc(F)cc1C(C(O)=O)O)F    		 (2S)-(3,5-difluorophenyl)(hydroxy)acetic acid
    16735 CXL
    CHEMBL32010
    DB03703
    ZINC000001532765    		 2 C6 H12 O InChI=1S/C6H12O/c7-6-4-2-
    1-3-5-6/h6-7H,1-5H2;
    HPXRVTGHNJAIIH-UHFFFAOYSA-N    		 C1CCC(CC1)O; OC1CCCCC1 CYCLOHEXANOL
    16736 CXM
    DB02899
    ZINC000035264110    		 0 C6 H11 N O4 S InChI=1S/C6H11NO4S/c1-12-
    3-2-4(5(8)9)7-6(10)11/h4,
    7H,2-3H2,1H3,(H,8,9)(H,10
    ,11)/t4-/m0/s1;
    LWQBAQJPCYBWJQ-BYPYZUCNSA-N    		 O=C(O)NC(C(=O)O)CCSC; CSCCC(C(=O)O)NC(=O
    )O; CSCC[CH](NC(O)=O)C(O)=O; CSCC[C@@H](
    C(=O)O)NC(=O)O; CSCC[C@H](NC(O)=O)C(O)=O    		 N-CARBOXYMETHIONINE
    16737 CXN
    CHEMBL891
    DB01147
    ZINC000003875417    		 2 C19 H18 Cl N3 O5 S InChI=1S/C19H18ClN3O5S/c1
    -8-11(12(22-28-8)9-6-4-5-
    7-10(9)20)15(24)21-13-16(
    25)23-14(18(26)27)19(2,3)
    29-17(13)23/h4-7,13-14,17
    H,1-3H3,(H,21,24)(H,26,27
    )/t13-,14+,17-/m1/s1;
    LQOLIRLGBULYKD-JKIFEVAISA-N    		 Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H]3[C@@H]
    4N(C3=O)[C@H](C(S4)(C)C)C(=O)O; Cc1c(c(n
    o1)c2ccccc2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C
    )C)C(=O)O; Cc1onc(c2ccccc2Cl)c1C(=O)N[CH
    ]3[CH]4SC(C)(C)[CH](N4C3=O)C(O)=O; O=C(O
    )C3N4C(=O)C(NC(=O)c2c(onc2c1ccccc1Cl)C)C
    4SC3(C)C; Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H
    ]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O    		 CLOXACILLIN;
    [3-(O-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]PENICILLIN
    16738 CXO
    CHEMBL189727
    ZINC000100003928    		 2 C6 H8 O2 InChI=1S/C6H8O2/c7-5-3-1-
    2-4-6(5)8/h1-4H2;
    OILAIQUEIWYQPH-UHFFFAOYSA-N    		 C1CCC(=O)C(=O)C1; O=C1CCCCC1=O; O=C1C(=O
    )CCCC1    		 CYCLOHEXANE-1,2-DIONE
    16739 CXP
    CHEMBL1231997
    DB02242
    ZINC000000388386    		 1 C9 H16 O2 InChI=1S/C9H16O2/c10-9(11
    )7-6-8-4-2-1-3-5-8/h8H,1-
    7H2,(H,10,11);
    HJZLEGIHUQOJBA-UHFFFAOYSA-N    		 OC(=O)CCC1CCCCC1; O=C(O)CCC1CCCCC1; C1CC
    C(CC1)CCC(=O)O    		 CYCLOHEXANE PROPIONIC ACID
    16740 CXQ
    CHEMBL1201203
    DB00245
    ZINC000100036536    		 4 C21 H25 N O InChI=1S/C21H25NO/c1-22-1
    8-12-13-19(22)15-20(14-18
    )23-21(16-8-4-2-5-9-16)17
    -10-6-3-7-11-17/h2-11,18-
    21H,12-15H2,1H3/t18-,19+,
    20+;
    GIJXKZJWITVLHI-PMOLBWCYSA-N    		 CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4cc
    ccc4; CN1[CH]2CC[CH]1C[CH](C2)OC(c3ccccc
    3)c4ccccc4; CN1[C@H]2CC[C@@H]1C[C@@H](C2
    )OC(c3ccccc3)c4ccccc4; CN1C2CCC1CC(C2)OC
    (c3ccccc3)c4ccccc4    		 benztropine
    16741 CXR 8 C15 H21 N5 O13 P2 InChI=1S/C15H21N5O13P2/c1
    6-12-7-13-18-4-19(12)14-1
    0(23)8(21)5(31-14)1-29-34
    (25,26)33-35(27,28)30-2-6
    -9(22)11(24)15(32-6)20(13
    )3-17-7/h3-6,8-11,14-16,2
    1-24H,1-2H2,(H,25,26)(H,2
    7,28)/b16-12+/t5-,6-,8-,9
    -,10-,11-,14-,15-/m1/s1;
    BQOHYSXSASDCEA-JDDYZZJWSA-N    		 O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5
    C(=N)[N]2C=Nc45; [H]/N=C/1\c2c3n(cn2)C4C
    (C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(N1C=N3)
    O5)O)O)O)O)O)O; O[C@H]1[C@@H](O)[C@H]2O[
    C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C
    @H]([C@H](O)[C@@H]3O)n4cnc5C(=N)[N@]2C=N
    c45; c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(
    OCC5C(C(C(O5)N(C2=N)C=N3)O)O)O)O)O)O; O=
    P4(OCC5OC(n1c2N=CN(C(=[N@H])c2nc1)C3OC(C
    (O)C3O)COP(=O)(O)O4)C(O)C5O)O    		 CYCLIC ADENOSINE DIPHOSPHATE-RIBOSE;
    CYCLIC ADP-RIBOSE
    16742 CXS
    DB02219
    ZINC000002004372    		 0 C9 H19 N O3 S InChI=1S/C9H19NO3S/c11-14
    (12,13)8-4-7-10-9-5-2-1-3
    -6-9/h9-10H,1-8H2,(H,11,1
    2,13);
    PJWWRFATQTVXHA-UHFFFAOYSA-N    		 C1CCC(CC1)NCCCS(=O)(=O)O; O=S(=O)(O)CCCN
    C1CCCCC1; O[S](=O)(=O)CCCNC1CCCCC1    		 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID
    16743 CXT
    ZINC000098208772    		 9 C31 H46 O18 S2 InChI=1S/C31H46O18S2/c1-1
    4(2)9-21(33)47-24-23(49-5
    1(42,43)44)22(48-50(39,40
    )41)18(13-32)46-26(24)45-
    17-11-29(4)19-6-5-16-10-3
    0(19,25(34)15(16)3)8-7-20
    (29)31(12-17,27(35)36)28(
    37)38/h14,16-20,22-26,32,
    34H,3,5-13H2,1-2,4H3,(H,3
    5,36)(H,37,38)(H,39,40,41
    )(H,42,43,44)/t16-,17+,18
    -,19+,20+,22-,23+,24-,25+
    ,26-,29+,30-/m1/s1;
    AQFATIOBERWBDY-LNQSNDDKSA-N    		 CC(C)CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@]3(C
    )[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(
    C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@H](CO)[C
    @@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O;
    CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O
    [C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@
    @]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C
    5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O; CC(C
    )CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3
    C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)
    (=O)O)OS(=O)(=O)O; CC(C)CC(=O)O[CH]1[CH]
    (O[CH]2C[C]3(C)[CH]4CC[CH]5C[C]4(CC[CH]3
    C(C2)(C(O)=O)C(O)=O)[CH](O)C5=C)O[CH](CO
    )[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O;
    O=C(O)C4(C(=O)O)C5CCC12CC(/C(=C)C1O)CCC2
    C5(CC(OC3OC(C(OS(=O)(=O)O)C(OS(=O)(=O)O)
    C3OC(=O)CC(C)C)CO)C4)C    		 Carboxyatractyloside
    16744 CXU
    ZINC000015529212    		 4 C19 H20 Cl N3 O5 S InChI=1S/C19H20ClN3O5S/c1
    -9-13(14(23-28-9)10-6-4-5
    -7-11(10)20)16(25)21-12(8
    -24)17-22-15(18(26)27)19(
    2,3)29-17/h4-8,12,15,17,2
    2H,1-3H3,(H,21,25)(H,26,2
    7)/t12-,15+,17-/m1/s1;
    DMRXQBXKFQMOBD-ISTRZQFTSA-N    		 Cc1c(c(no1)c2ccccc2Cl)C(=O)NC(C=O)C3NC(C
    (S3)(C)C)C(=O)O; Cc1onc(c2ccccc2Cl)c1C(=
    O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(
    C)S3; Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H](
    C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O; O=C(
    NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2c
    cccc2Cl)C; Cc1onc(c2ccccc2Cl)c1C(=O)N[CH
    ](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3    		 CLOXACILLIN (OPEN FORM);
    (2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
    16745 CXV
    ZINC000103537593    		 1 C19 H20 Cl N3 O5 S InChI=1S/C19H20ClN3O5S/c1
    -9-13(14(23-28-9)10-6-4-5
    -7-11(10)20)16(25)21-12(8
    -24)17-22-15(18(26)27)19(
    2,3)29-17/h4-8,12,15,17,2
    2H,1-3H3,(H,21,25)(H,26,2
    7)/t12-,15-,17+/m0/s1;
    DMRXQBXKFQMOBD-YLQAJVPDSA-N    		 Cc1c(c(no1)c2ccccc2Cl)C(=O)NC(C=O)C3NC(C
    (S3)(C)C)C(=O)O; Cc1c(c(no1)c2ccccc2Cl)C
    (=O)N[C@@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)
    C(=O)O; Cc1onc(c2ccccc2Cl)c1C(=O)N[C@@H]
    (C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3; O=
    C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c
    2ccccc2Cl)C; Cc1onc(c2ccccc2Cl)c1C(=O)N[
    CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3    		 (2R,4S)-2-[(1S)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolid ine-4-carboxylic acid;
    CLOXACILLIN open form (1R form)
    16746 CXW
    CHEMBL1956740
    ZINC000073309995    		 2 C20 H28 N4 O2 InChI=1S/C20H28N4O2/c1-14
    -8-17(24-20(21)9-14)10-16
    -12-23-13-19(16)26-7-6-22
    -11-15-4-2-3-5-18(15)25/h
    2-5,8-9,16,19,22-23,25H,6
    -7,10-13H2,1H3,(H2,21,24)
    /t16-,19+/m0/s1;
    YLQFJYDIDCSGLP-QFBILLFUSA-N    		 Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCc3ccccc3O)
    c1; Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3cc
    ccc3O)c1; Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3c
    cccc3O; Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OC
    CNCc3ccccc3O; O(CCNCc1ccccc1O)C2C(CNC2)C
    c3nc(N)cc(c3)C    		 2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol
    16747 CXX
    CHEMBL415
    DB01242
    ZINC000000020248    		 5 C19 H23 Cl N2 InChI=1S/C19H23ClN2/c1-21
    (2)12-5-13-22-18-7-4-3-6-
    15(18)8-9-16-10-11-17(20)
    14-19(16)22/h3-4,6-7,10-1
    1,14H,5,8-9,12-13H2,1-2H3;
    GDLIGKIOYRNHDA-UHFFFAOYSA-N    		 CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13; Clc1c
    cc3c(c1)N(c2ccccc2CC3)CCCN(C)C; CN(C)CCC
    N1c2ccccc2CCc3c1cc(cc3)Cl    		 3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE;
    3-chloro-5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine
    16748 CXY
    DB03069
    ZINC000016051634    		 1 C14 H23 N3 O15 P2 InChI=1S/C14H23N3O15P2/c1
    5-7-1-2-17(14(23)16-7)12-
    10(21)9(20)6(30-12)4-29-3
    3(24,25)32-34(26,27)31-13
    -11(22)8(19)5(18)3-28-13/
    h1-2,5-6,8-13,18-22H,3-4H
    2,(H,24,25)(H,26,27)(H2,1
    5,16,23)/t5-,6-,8+,9-,10-
    ,11-,12-,13-/m1/s1;
    NWSKPSPTJOAICE-OCIMBMBZSA-N    		 C1[C@H]([C@@H]([C@H]([C@H](O1)O[P@](=O)(
    O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@
    H](O2)N3C=CC(=NC3=O)N)O)O)O)O)O; NC1=NC(
    =O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)
    (=O)O[CH]3OC[CH](O)[CH](O)[CH]3O)[CH](O)
    [CH]2O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](C
    O[P@@](O)(=O)O[P@](O)(=O)O[C@H]3OC[C@@H]
    (O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O; O=P
    (OC1OCC(O)C(O)C1O)(O)OP(=O)(O)OCC3OC(N2C
    =CC(=NC2=O)N)C(O)C3O; C1C(C(C(C(O1)OP(=O
    )(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)
    N)O)O)O)O)O    		 CYTIDINE-5'-DIPHOSPHO-BETA-D-XYLOSE
    16749 CXZ
    CHEMBL404630
    DB07601
    ZINC000014974449    		 1 C19 H20 Cl N3 O4 InChI=1S/C19H20ClN3O4/c20
    -15-10-13(16(24)11-17(15)
    25)19-14-9-12(1-2-18(14)2
    7-22-19)21-3-4-23-5-7-26-
    8-6-23/h1-2,9-11,21,24-25
    H,3-8H2;
    JLIRVZVVCCIAKG-UHFFFAOYSA-N    		 c1cc2c(cc1NCCN3CCOCC3)c(no2)c4cc(c(cc4O)
    O)Cl; Oc1cc(O)c(cc1Cl)c2noc3ccc(NCCN4CCO
    CC4)cc23; Clc1cc(c(O)cc1O)c4noc3c4cc(NCC
    N2CCOCC2)cc3    		 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
    16750 CY0
    DB07602
    ZINC000053683101    		 0 C20 H21 N5 O3 S InChI=1S/C20H21N5O3S/c21-
    16(20(27)28)11-29-9-8-18(
    26)24-14-6-7-17-15(10-14)
    19(23-12-22-17)25-13-4-2-
    1-3-5-13/h1-7,10,12,16H,8
    -9,11,21H2,(H,24,26)(H,27
    ,28)(H,22,23,25)/t16-/m0/
    s1;
    NLVZTRZPMRTVRC-INIZCTEOSA-N    		 c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)CCSC[C@
    @H](C(=O)O)N; N[C@@H](CSCCC(=O)Nc1ccc2nc
    nc(Nc3ccccc3)c2c1)C(O)=O; c1ccc(cc1)Nc2c
    3cc(ccc3ncn2)NC(=O)CCSCC(C(=O)O)N; O=C(O
    )C(N)CSCCC(=O)Nc3cc1c(ncnc1Nc2ccccc2)cc3
    ; N[CH](CSCCC(=O)Nc1ccc2ncnc(Nc3ccccc3)c
    2c1)C(O)=O    		 S-{3-[(4-ANILINOQUINAZOLIN-6-YL)AMINO]-3-OXOPROPYL}-L-CYSTEINE
    16751 CY1
    ZINC000001806064    		 0 C6 H12 N2 O3 S InChI=1S/C6H12N2O3S/c1-4(
    9)8-3-12-2-5(7)6(10)11/h5
    H,2-3,7H2,1H3,(H,8,9)(H,1
    0,11)/t5-/m0/s1;
    QFQYGJMNIDGZSG-YFKPBYRVSA-N    		 CC(=O)NCSC[C@@H](C(=O)O)N; CC(=O)NCSC[C@
    H](N)C(O)=O; O=C(NCSCC(C(=O)O)N)C; CC(=O
    )NCSCC(C(=O)O)N; CC(=O)NCSC[CH](N)C(O)=O    		 ACETAMIDOMETHYLCYSTEINE
    16752 CY3
    DB03275    		 0 C3 H8 N2 O S InChI=1S/C3H8N2OS/c4-2(1-
    7)3(5)6/h2,7H,1,4H2,(H2,5
    ,6)/t2-/m0/s1;
    YEDNBEGNKOANMB-REOHCLBHSA-N    		 C(C(C(=O)N)N)S; N[CH](CS)C(N)=O; N[C@@H]
    (CS)C(N)=O; C([C@@H](C(=O)N)N)S; O=C(N)C
    (N)CS    		 2-AMINO-3-MERCAPTO-PROPIONAMIDE
    16753 CY4
    DB02160
    ZINC000006777921    		 0 C7 H13 N O3 S InChI=1S/C7H13NO3S/c1-2-3
    -6(9)12-4-5(8)7(10)11/h5H
    ,2-4,8H2,1H3,(H,10,11)/t5
    -/m0/s1;
    QARMATOLSBVIJD-YFKPBYRVSA-N    		 CCCC(=O)SCC(C(=O)O)N; O=C(O)C(N)CSC(=O)C
    CC; CCCC(=O)SC[C@H](N)C(O)=O; CCCC(=O)SC
    [CH](N)C(O)=O; CCCC(=O)SC[C@@H](C(=O)O)N    		 S-BUTYRYL-CYSTEIN
    16754 CY6
    CHEMBL196635
    ZINC000028526050    		 1 C29 H42 N4 O7 InChI=1S/C29H42N4O7/c1-7-
    39-25(35)11-10-22(15-21-1
    2-13-30-27(21)36)31-28(37
    )20(9-8-17(2)3)16-24(34)2
    6(18(4)5)32-29(38)23-14-1
    9(6)40-33-23/h8,10-11,14,
    18,20-22,26H,7,9,12-13,15
    -16H2,1-6H3,(H,30,36)(H,3
    1,37)(H,32,38)/b11-10+/t2
    0-,21+,22-,26+/m1/s1;
    CSNQHKJCKPMZCY-YFUAOJPXSA-N    		 CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH]
    (CC=C(C)C)CC(=O)[CH](NC(=O)c2cc(C)on2)C(
    C)C; O=C(NC(C(=O)CC(C(=O)NC(\C=C\C(=O)OC
    C)CC1C(=O)NCC1)C\C=C(/C)C)C(C)C)c2noc(c2
    )C; CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC=C
    (C)C)CC(=O)C(C(C)C)NC(=O)c2cc(on2)C; CCO
    C(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c2cc(C)o
    n2)C(C)C; CCOC(=O)\C=C\[C@H](C[C@@H]1CCN
    C1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@H](C(
    C)C)NC(=O)c2cc(on2)C    		 N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE
    16755 CY7 0 C33 H36 Cl N7 O5 S InChI=1S/C33H36ClN7O5S/c1
    -4-45-30-14-27-24(13-28(3
    0)40-31(42)12-23(17-41(2)
    3)47-19-26(36)33(43)44)32
    (20(15-35)16-38-27)39-21-
    8-9-29(25(34)11-21)46-18-
    22-7-5-6-10-37-22/h5-11,1
    3-14,16,23,26H,4,12,17-19
    ,36H2,1-3H3,(H,38,39)(H,4
    0,42)(H,43,44)/t23-,26-/m
    0/s1;
    ZAKOCHNSCGZRCB-OZXSUGGESA-N    		 CCOc1cc2c(cc1NC(=O)CC(CN(C)C)SCC(C(=O)O)
    N)C(=Nc3ccc(c(c3)Cl)OCc4ccccn4)C(=CN2)C#
    N; CCOc1cc2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4
    )c(Cl)c3)c2cc1NC(=O)C[C@@H](CN(C)C)SC[C@
    H](N)C(O)=O; CCOc1cc2c(cc1NC(=O)C[C@@H](
    CN(C)C)SC[C@@H](C(=O)O)N)C(=Nc3ccc(c(c3)
    Cl)OCc4ccccn4)C(=CN2)C#N; O=C(O)C(N)CSC(
    CN(C)C)CC(=O)Nc4c(OCC)cc3c(/C(=N/c2ccc(O
    Cc1ncccc1)c(Cl)c2)C(C#N)=CN3)c4; CCOc1cc
    2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c
    2cc1NC(=O)C[CH](CN(C)C)SC[CH](N)C(O)=O    		 S-{(1S)-3-{[(4Z)-4-{[3-CHLORO-4-(PYRIDIN-2-YLMETHOXY)PHENYL]IMINO}-3-CYANO-7-ETHOXY-1,4-DIHYDROQUINOLIN-6-YL]AMINO}-1-[(DIMETHYLAMINO)METHYL]-3-OXOPROPYL}-L-CYSTEINE
    16756 CY8
    CHEMBL254129
    ZINC000004098868    		 5 C27 H41 N O2 InChI=1S/C27H41NO2/c1-15-
    11-24-25(28-14-15)17(3)27
    (30-24)10-8-20-21-6-5-18-
    12-19(29)7-9-26(18,4)23(2
    1)13-22(20)16(27)2/h5,15,
    17,19-21,23-25,28-29H,6-1
    4H2,1-4H3/t15-,17+,19-,20
    -,21-,23-,24+,25-,26-,27-
    /m0/s1;
    QASFUMOKHFSJGL-LAFRSMQTSA-N    		 OC6CC5=CCC4C(CC3=C(C1(OC2CC(CNC2C1C)C)CC
    C34)C)C5(C)CC6; C[C@@H]1CN[C@H]2[C@@H](C
    )[C@@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC
    [C@]6(C)[C@H]5CC4=C3C)O[C@@H]2C1; CC1CC2
    C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C
    )O)C)NC1; C[C@H]1C[C@@H]2[C@H]([C@H]([C@
    ]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]
    6([C@H]5CC4=C3C)C)O)C)NC1; C[CH]1CN[CH]2
    [CH](C)[C]3(CC[CH]4[CH]5CC=C6C[CH](O)CC[
    C]6(C)[CH]5CC4=C3C)O[CH]2C1    		 Cyclopamine;
    (3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol
    16757 CY9
    CHEMBL260287
    ZINC000100058047    		 2 C30 H37 N O6 InChI=1S/C30H37NO6/c1-17-
    10-9-13-22-26(33)19(3)18(
    2)25-23(16-21-11-7-6-8-12
    -21)31-28(35)30(22,25)24(
    37-20(4)32)14-15-29(5,36)
    27(17)34/h6-9,11-15,17-18
    ,22-26,33,36H,3,10,16H2,1
    -2,4-5H3,(H,31,35)/b13-9+
    ,15-14+/t17-,18+,22-,23-,
    24+,25-,26+,29+,30+/m0/s1;
    SDZRWUKZFQQKKV-JHADDHBZSA-N    		 CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)
    OC(=O)C)C(=O)NC3Cc4ccccc4)C)O; C[C@H]1C/
    C=C/[C@H]2[C@H](O)C(=C)[C@@H](C)[C@H]3[C
    @H](Cc4ccccc4)NC(=O)[C@@]23[C@H](OC(C)=O
    )/C=C/[C@@](C)(O)C1=O; C[C@H]1C\C=C\[C@H
    ]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H]
    (\C=C\[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H
    ]3Cc4ccccc4)C)O; C[CH]1CC=C[CH]2[CH](O)C
    (=C)[CH](C)[CH]3[CH](Cc4ccccc4)NC(=O)[C]
    23[CH](OC(C)=O)C=C[C](C)(O)C1=O; O=C1NC(
    C3C12C(C=CCC(C(=O)C(O)(C=CC2OC(=O)C)C)C)
    C(O)/C(=C)C3C)Cc4ccccc4    		 (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate;
    Cytochalasin D
    16758 CYA 0 O2 InChI=1/2H2O/h2*1H2;
    JEGUKCSWCFPDGT-UHFFFAOYAC    		 O.O; [O].[O] TWO OXYGEN ATOMS BOUND TO SG OF CYS
    16759 CYB
    ZINC000058632641    		 0 C32 H40 N4 O6 InChI=1S/C32H40N4O6/c1-6-
    19-12-29(37)35-26(19)14-2
    4-18(5)22(9-11-31(40)41)2
    8(34-24)15-27-21(8-10-30(
    38)39)17(4)23(33-27)13-25
    -16(3)20(7-2)32(42)36-25/
    h12,15,25-26,34H,6-11,13-
    14H2,1-5H3,(H,35,37)(H,36
    ,42)(H,38,39)(H,40,41)/b2
    7-15-/t25-,26-/m0/s1;
    MDIUQMZLLDXBIH-PIKPBIHPSA-N    		 CCC1=CC(=O)NC1Cc2c(c(c([nH]2)C=C3C(=C(C(
    =N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(
    =O)O)C; CCC1=CC(=O)N[C@H]1Cc2[nH]c(\C=C3
    /N=C(C[C@@H]4NC(=O)C(=C4C)CC)C(=C3CCC(O)
    =O)C)c(CCC(O)=O)c2C; CCC1=CC(=O)NC1Cc2c(
    c(c([nH]2)\C=C/3\C(=C(C(=N3)CC4C(=C(C(=O
    )N4)CC)C)C)CCC(=O)O)CCC(=O)O)C; CCC1=CC(
    =O)N[CH]1Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(
    =C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C    		 PHYCOUROBILIN
    16760 CYC
    ZINC000058632644    		 109 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h13-15,19-20,35H,7-12H
    2,1-6H3,(H,36,43)(H,37,42
    )(H,38,39)(H,40,41)/b26-1
    3-,27-14-,28-15-/t19-,20-
    /m1/s1;
    VXTXPYZGDQPMHK-GMXXPEQVSA-N    		 CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(\C
    =C3/N=C(\C=C4/NC(=O)C(=C4C)CC)C(=C3CCC(O
    )=O)C)c(CCC(O)=O)c2C; CC[CH]1[CH](C)C(=O
    )NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)C
    C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C; CCC1C(
    C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C
    =C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O
    )C)C; CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(
    c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(
    =O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C    		 PHYCOCYANOBILIN
    16761 CYD
    ZINC000006620286    		 0 C9 H16 N2 O5 S InChI=1S/C9H16N2O5S/c10-6
    (8(13)14)2-1-5(12)3-17-4-
    7(11)9(15)16/h6-7H,1-4,10
    -11H2,(H,13,14)(H,15,16)/
    t6-,7-/m0/s1;
    HSTBQJNXRSCXIP-BQBZGAKWSA-N    		 C(CC(=O)CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O
    )N; N[CH](CCC(=O)CSC[CH](N)C(O)=O)C(O)=O
    ; C(CC(=O)CSCC(C(=O)O)N)C(C(=O)O)N; O=C(
    O)C(N)CSCC(=O)CCC(C(=O)O)N; N[C@@H](CCC(
    =O)CSC[C@H](N)C(O)=O)C(O)=O    		 2-AMINO-6-(CYSTEIN-S-YL)-5-OXO-HEXANOIC ACID
    16762 CYE 0 C45 H55 N16 O8 InChI=1S/C45H54N16O8/c1-5
    6-21-27-16-31(56)40(64)47
    -12-6-9-37(62)49-26-15-32
    (57(2)20-26)42(66)51-28-1
    7-33(58(3)22-28)44(68)52-
    30-19-35(61(24-30)14-8-11
    -46)41(65)48-13-7-10-38(6
    3)54-36-25-60(5)39(55-36)
    45(69)53-29-18-34(43(67)5
    0-27)59(4)23-29/h15-25H,6
    -14,46H2,1-5H3,(H,47,64)(
    H,48,65)(H,49,62)(H,50,67
    )(H,51,66)(H,52,68)(H,53,
    69)(H,54,63)/p+1;
    GJDFXZIHTKRSEM-UHFFFAOYSA-O    		 Cn1cc2cc1C(=O)NCCCC(=O)NC3=C[NH+](C(=C3)
    C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C
    (=O)NCCCC(=O)Nc6cn(c(n6)C(=O)Nc7cc(n(c7)
    C)C(=O)N2)C)C; O=C6Nc1cc(n(c1)C)C(=O)Nc2
    cc(n(c2)C)C(=O)NCCCC(=O)Nc3c[n+](c(c3)C(
    =O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=
    O)NCCCC(=O)Nc7nc6n(c7)C)C; Cn1cc2NC(=O)c
    3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O
    )c6cc(NC(=O)C7=CC(=C[NH+]7C)NC(=O)CCCNC(
    =O)c1c2)cn6C)cn5CCCN)cn4C)cn3C    		 45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20,26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,42,45,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-DODECAENE
    16763 CYF
    ZINC000035264185    		 0 C25 H23 N3 O7 S InChI=1S/C25H23N3O7S/c26-
    19(24(27)32)10-36-11-22(3
    1)28-12-1-4-15(18(7-12)25
    (33)34)23-16-5-2-13(29)8-
    20(16)35-21-9-14(30)3-6-1
    7(21)23/h1-9,19,23,29-30H
    ,10-11,26H2,(H2,27,32)(H,
    28,31)(H,33,34)/t19-/m0/s
    1;
    YQXANHSECNNVJK-IBGZPJMESA-N    		 c1cc(c(cc1NC(=O)CSC[C@@H](C(=O)N)N)C(=O)
    O)C2c3ccc(cc3Oc4c2ccc(c4)O)O; c1cc(c(cc1
    NC(=O)CSCC(C(=O)N)N)C(=O)O)C2c3ccc(cc3Oc
    4c2ccc(c4)O)O; N[CH](CSCC(=O)Nc1ccc([CH]
    2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O)C(
    N)=O; O=C(N)C(N)CSCC(=O)Nc1ccc(c(C(=O)O)
    c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4; N[C@@H]
    (CSCC(=O)Nc1ccc([C@H]2c3ccc(O)cc3Oc4cc(O
    )ccc24)c(c1)C(O)=O)C(N)=O    		 5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2-(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC ACID
    16764 CYG
    ZINC000006620290    		 0 C8 H14 N2 O5 S InChI=1S/C8H14N2O5S/c9-4(
    7(12)13)1-2-6(11)16-3-5(1
    0)8(14)15/h4-5H,1-3,9-10H
    2,(H,12,13)(H,14,15)/t4-,
    5-/m0/s1;
    WYPPJURMNVTTGD-WHFBIAKZSA-N    		 N[CH](CCC(=O)SC[CH](N)C(O)=O)C(O)=O; N[C
    @@H](CCC(=O)SC[C@H](N)C(O)=O)C(O)=O; C(C
    C(=O)SC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N;
    C(CC(=O)SCC(C(=O)O)N)C(C(=O)O)N; O=C(O)C
    (N)CSC(=O)CCC(C(=O)O)N    		 2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANYLCARBONYL)-BUTYRIC ACID
    16765 CYH
    CHEMBL18850
    DB02060
    ZINC000004528575    		 5 C6 H10 O InChI=1S/C6H10O/c7-6-4-2-
    1-3-5-6/h1-5H2;
    JHIVVAPYMSGYDF-UHFFFAOYSA-N    		 O=C1CCCCC1; C1CCC(=O)CC1 CYCLOHEXANONE
    16766 CYI
    ZINC000056871345    		 3 C7 H11 N InChI=1S/C7H11N/c1-8-7-5-
    3-2-4-6-7/h7H,2-6H2;
    XYZMOVWWVXBHDP-UHFFFAOYSA-N    		 [C-]#[N+]C1CCCCC1; isocyanocyclohexane CYCLOHEXYL ISOCYANIDE
    16767 CYJ
    ZINC000058660403    		 0 C16 H27 N3 O6 InChI=1S/C16H27N3O6/c17-1
    2(16(24)25)3-1-2-6-19-13-
    9-18-8-10(4-5-14(20)21)11
    (13)7-15(22)23/h10-12,18H
    ,1-9,17H2,(H,20,21)(H,22,
    23)(H,24,25)/b19-13-/t10-
    ,11-,12+/m1/s1;
    XKNSCWDBUODVRH-DEBZXTSDSA-N    		 C1C(C(C(=NCCCCC(C(=O)O)N)CN1)CC(=O)O)CCC
    (=O)O; N[CH](CCCCN=C1CNC[CH](CCC(O)=O)[C
    H]1CC(O)=O)C(O)=O; O=C(O)C(N)CCCC/N=C1/C
    NCC(CCC(=O)O)C1CC(=O)O; C1[C@H]([C@H](/C
    (=N\CCCC[C@@H](C(=O)O)N)/CN1)CC(=O)O)CCC
    (=O)O; N[C@@H](CCCCN=C1CNC[C@@H](CCC(O)=
    O)[C@H]1CC(O)=O)C(O)=O    		 (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)PIPERIDIN-3-YLIDENE]-L-LYSINE;
    2-AMINO-6-(3-CARBOXY-1-[(4-CARBOXY-2-OXO-BUTYLAMINO)-METHYL]-PROPYLIDENEAMINO)-HEXANOIC ACID
    16768 CYK
    DB07603
    ZINC000053683103    		 1 C10 H19 N O3 S InChI=1S/C10H19NO3S/c1-2-
    3-4-5-9(12)11-8(6-7-15)10
    (13)14/h8,15H,2-7H2,1H3,(
    H,11,12)(H,13,14)/t8-/m0/
    s1;
    HAUWXQBEWNVHPD-QMMMGPOBSA-N    		 CCCCCC(=O)NC(CCS)C(=O)O; O=C(O)C(NC(=O)C
    CCCC)CCS; CCCCCC(=O)N[C@@H](CCS)C(O)=O;
    CCCCCC(=O)N[CH](CCS)C(O)=O; CCCCCC(=O)N[
    C@@H](CCS)C(=O)O    		 N-hexanoyl-L-homocysteine
    16769 CYL 0 C7 H13 N O4 InChI=1/C7H13NO4/c8-4-1-3
    (2-9)5(10)7(12)6(4)11/h1,
    4-7,9-12H,2,8H2/t4-,5+,6-
    ,7-/m0/s1;
    XPHOBMULWMGEBA-VZFHVOOUBJ    		 C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO
    ; C1=C(C(C(C(C1N)O)O)O)CO; N[C@H]1C=C(CO
    )[C@@H](O)[C@H](O)[C@H]1O; N[CH]1C=C(CO)
    [CH](O)[CH](O)[CH]1O; OC1C(=CC(N)C(O)C1O
    )CO    		 VALIENAMINE
    16770 CYM 0 C4 H9 N O2 S InChI=1/C4H9NO2S/c1-8-2-3
    (5)4(6)7/h3H,2,5H2,1H3,(H
    ,6,7)/t3-/m0/s1/f/h6H;
    IDIDJDIHTAOVLG-KIBXGKIZDN    		 CSC[C@H](N)C(O)=O; CSC[CH](N)C(O)=O; CSC
    C(C(=O)O)N; O=C(O)C(N)CSC; CSC[C@@H](C(=
    O)O)N    		 S-METHYLCYSTEINE
    16771 CYN 107 C N InChI=1S/CN/c1-2/q-1;
    XFXPMWWXUTWYJX-UHFFFAOYSA-N    		 [C-]#N CYANIDE ION
    16772 CYO 0 O3 InChI=1/3H2O/h3*1H2;
    JLFVIEQMRKMAIT-UHFFFAOYAZ    		 [O].[O].[O]; O.O.O OXYGENS BOUND TO CYS SG
    16773 CYP 0 C24 H27 N3 O7 S InChI=1/C24H27N3O7S/c25-1
    7(24(33)34)9-10-19(28)27-
    18(23(32)26-11-20(29)30)1
    2-35-22-16-8-4-2-6-14(16)
    13-5-1-3-7-15(13)21(22)31
    /h1-8,17-18,21-22,31H,9-1
    2,25H2,(H,26,32)(H,27,28)
    (H,29,30)(H,33,34)/t17-,1
    8-,21+,22+/m0/s1/f/h26-27
    ,29,33H;
    JNNIZILNBMPOAC-PPOVSMFFDN    		 c1ccc2c(c1)-c3ccccc3C(C2O)SCC(C(=O)NCC(=
    O)O)NC(=O)CCC(C(=O)O)N; c1ccc2c(c1)-c3cc
    ccc3[C@H]([C@@H]2O)SC[C@@H](C(=O)NCC(=O)
    O)NC(=O)CC[C@@H](C(=O)O)N; N[C@@H](CCC(=
    O)N[C@@H](CS[C@H]1[C@H](O)c2ccccc2c3cccc
    c13)C(=O)NCC(O)=O)C(O)=O; O=C(O)C(N)CCC(
    =O)NC(C(=O)NCC(=O)O)CSC3c1ccccc1c2c(cccc
    2)C3O; N[CH](CCC(=O)N[CH](CS[CH]1[CH](O)
    c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O    		 9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,10-DIHYDRO PHENANTHRENE
    16774 CYQ
    CHEMBL175970
    DB02461    		 0 C4 H10 N O5 P S InChI=1S/C4H10NO5PS/c5-3(
    4(6)7)1-12-2-11(8,9)10/h3
    H,1-2,5H2,(H,6,7)(H2,8,9,
    10)/t3-/m0/s1;
    IIALWEPLPCANHU-VKHMYHEASA-N    		 C(C(C(=O)O)N)SCP(=O)(O)O; O=P(O)(O)CSCC(
    N)C(=O)O; N[CH](CSC[P](O)(O)=O)C(O)=O; C
    ([C@@H](C(=O)O)N)SCP(=O)(O)O; N[C@@H](CS
    C[P](O)(O)=O)C(O)=O    		 2-AMINO-3-PHOSPHONOMETHYLSULFANYL-PROPIONIC ACID;
    S-METHYL PHOSPHOCYSTEINE
    16775 CYR
    DB04671    		 0 C9 H19 N4 O4 S InChI=1S/C9H18N4O4S/c10-5
    (7(14)15)2-1-3-13-9(12)18
    -4-6(11)8(16)17/h5-6H,1-4
    ,10-11H2,(H2,12,13)(H,14,
    15)(H,16,17)/p+1/t5-,6-/m
    0/s1;
    FBDBZWJNHYXEKT-WDSKDSINSA-O    		 C(CC(C(=O)O)N)CNC(=[NH2+])SCC(C(=O)O)N;
    O=C(O)C(N)CCCNC(\SCC(N)C(=O)O)=[NH2+]; C
    (C[C@@H](C(=O)O)N)CNC(=[NH2+])SC[C@@H](C
    (=O)O)N; N[CH](CCCNC(=[NH2+])SC[CH](N)C(
    O)=O)C(O)=O; N[C@@H](CCCNC(=[NH2+])SC[C@
    H](N)C(O)=O)C(O)=O    		 N~5~-[{[(2R)-2-AMINO-2-CARBOXYETHYL]SULFANYL}(IMINIO)METHYL]-L-ORNITHINATE;
    L-CYSTEIN-S-1-(IMINOMETHYL)-L-ORNITHINE
    16776 CYS
    CHEMBL863
    DB00151
    ZINC000000895042    		 292 C3 H7 N O2 S InChI=1S/C3H7NO2S/c4-2(1-
    7)3(5)6/h2,7H,1,4H2,(H,5,
    6)/t2-/m0/s1;
    XUJNEKJLAYXESH-REOHCLBHSA-N    		 N[CH](CS)C(O)=O; C([C@@H](C(=O)O)N)S; N[
    C@@H](CS)C(O)=O; O=C(O)C(N)CS; C(C(C(=O)
    O)N)S    		 CYSTEINE
    16777 CYT
    CHEMBL15913
    ZINC000000895210    		 40 C4 H5 N3 O InChI=1S/C4H5N3O/c5-3-1-2
    -6-4(8)7-3/h1-2H,(H3,5,6,
    7,8);
    OPTASPLRGRRNAP-UHFFFAOYSA-N    		 O=C1N=CC=C(N)N1; C1=C(NC(=O)N=C1)N; NC1=
    CC=NC(=O)N1    		 6-AMINOPYRIMIDIN-2(1H)-ONE;
    CYTOSINE
    16778 CYU 2 C50 H81 N4 O15 P InChI=1S/C50H81N4O15P/c1-
    29(20-22-51)16-14-17-30(2
    )32(4)24-33(5)42(57)35(7)
    38(55)25-41(65-13)45-46(6
    9-70(61,62)63)49(8,9)50(6
    8-45)26-39(56)34(6)40(67-
    50)19-15-18-36-27-66-48(5
    3-36)31(3)21-23-52-47(60)
    44(59)43(58)37(28-64-12)5
    4(10)11/h14-18,20,24,27,3
    1,33-35,37-46,55-59H,19,2
    1,23,25-26,28H2,1-13H3,(H
    ,52,60)(H2,61,62,63)/b16-
    14+,18-15+,29-20-,30-17+,
    32-24+/t31-,33+,34-,35-,3
    7?,38-,39+,40-,41-,42+,43
    ?,44?,45+,46-,50+/m0/s1;
    FKAWLXNLHHIHLA-VQHJTIBFSA-N    		 COCC(C(O)C(O)C(=O)NCC[CH](C)c1occ(C=CC[C
    H]2O[C]3(C[CH](O)[CH]2C)O[CH]([CH](C[CH]
    (O)[CH](C)[CH](O)[CH](C)C=C(C)C(C)=CC=CC
    (C)=CC#N)OC)[CH](O[P](O)(O)=O)C3(C)C)n1)
    N(C)C; COCC(C(O)C(O)C(=O)NCC[C@H](C)c1oc
    c(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C
    )O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[
    C@H](C)\C=C(C)\C(C)=C\C=C\C(C)=C/C#N)OC)
    [C@H](O[P](O)(O)=O)C3(C)C)n1)N(C)C; N#C\
    C=C(/C=C/C=C(/C(=C/C(C)C(O)C(C)C(O)CC(OC
    )C3OC1(OC(C(C(O)C1)C)C\C=C\c2nc(oc2)C(C)
    CCNC(=O)C(O)C(O)C(N(C)C)COC)C(C3OP(=O)(O
    )O)(C)C)C)C)C; C[C@H]1[C@@H](C[C@@]2(C([
    C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@
    H]([C@H](C)\C=C(/C)\C(=C\C=C\C(=C/C#N)\C
    )\C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C\C=C\
    c3coc(n3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C
    @H](COC)N(C)C)O)O)O; CC1C(CC2(C(C(C(O2)C
    (CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O
    )O)OC)OP(=O)(O)O)(C)C)OC1CC=Cc3coc(n3)C(
    C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O    		 CALYCULIN A
    16779 CYV
    ZINC000037868584    		 1 C32 H54 N4 O9 InChI=1S/C32H54N4O9/c1-9-
    44-26(39)13-12-23(16-22-1
    4-15-33-28(22)40)34-29(41
    )21(11-10-19(2)3)17-25(38
    )27(20(4)5)36-30(42)24(18
    -37)35-31(43)45-32(6,7)8/
    h10,20-24,27,37H,9,11-18H
    2,1-8H3,(H,33,40)(H,34,41
    )(H,35,43)(H,36,42)/t21-,
    22-,23-,24+,27+/m1/s1;
    CSVHTXSZRNRRSB-AHPXAKOISA-N    		 CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](
    CC=C(C)C)CC(=O)[CH](NC(=O)[CH](CO)NC(=O)
    OC(C)(C)C)C(C)C; CCOC(=O)CC[C@H](C[C@H]1
    CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H
    ](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C;
    CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@
    H](CC=C(C)C)CC(=O)[C@H](C(C)C)NC(=O)[C@H
    ](CO)NC(=O)OC(C)(C)C; CCOC(=O)CCC(CC1CCN
    C1=O)NC(=O)C(CC=C(C)C)CC(=O)C(C(C)C)NC(=
    O)C(CO)NC(=O)OC(C)(C)C; O=C(OC(C)(C)C)NC
    (C(=O)NC(C(=O)CC(C(=O)NC(CC1C(=O)NCC1)CC
    C(=O)OCC)C\C=C(/C)C)C(C)C)CO    		 ETHYL (4R)-4-{[(2R,5S)-5-{[N-(TERT-BUTOXYCARBONYL)-L-SERYL]AMINO}-6-METHYL-2-(3-METHYLBUT-2-EN-1-YL)-4-OXOHEPTANOYL]AMINO}-5-[(3R)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
    16780 CYW
    ZINC000098208776    		 0 C6 H11 N O4 S InChI=1S/C6H11NO4S/c1-3(8
    )6(11)12-2-4(7)5(9)10/h3-
    4,8H,2,7H2,1H3,(H,9,10)/t
    3-,4+/m1/s1;
    SRTPBDVCLYHKFK-DMTCNVIQSA-N    		 CC(C(=O)SCC(C(=O)O)N)O; O=C(SCC(C(=O)O)N
    )C(O)C; C[C@@H](O)C(=O)SC[C@H](N)C(O)=O;
    C[CH](O)C(=O)SC[CH](N)C(O)=O; C[C@H](C(
    =O)SC[C@@H](C(=O)O)N)O    		 S-[(2R)-2-hydroxypropanoyl]-L-cysteine;
    lactoylglutathione
    16781 CYX
    DB03211
    ZINC000006761111    		 3 C5 H9 O4 P InChI=1S/C5H9O4P/c1-5(4-6
    )2-3-10(7,8)9/h4H,1-3H2,(
    H2,7,8,9);
    UBLMBCUBDKMVMQ-UHFFFAOYSA-N    		 C=C(CCP(=O)(O)O)C=O; O[P](O)(=O)CCC(=C)C
    =O; O=C\C(=C)CCP(=O)(O)O    		 (3-FORMYL-BUT-3-ENYL)-PHOSPHONIC ACID
    16782 CYY
    CHEMBL264001
    ZINC000100068225    		 0 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-2-1
    -3(8)5(10)6(11)4(2)9/h2-6
    ,9-11H,1,7-8H2/t2-,3+,4+,
    5-,6-;
    DTFAJAKTSMLKAT-JDCCYXBGSA-N    		 N[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@H]1
    O; OC1C(N)CC(N)C(O)C1O; C1C(C(C(C(C1N)O)
    O)O)N; C1[C@H]([C@@H](C([C@@H]([C@H]1N)O
    )O)O)N; N[CH]1C[CH](N)[CH](O)[CH](O)[CH]
    1O    		 2-DEOXYSTREPTAMINE
    16783 CYZ
    ZINC000006507050    		 251 C14 H16 Cl N3 O4 S2 InChI=1S/C14H16ClN3O4S2/c
    15-10-5-11-13(6-12(10)23(
    16,19)20)24(21,22)18-14(1
    7-11)9-4-7-1-2-8(9)3-7/h1
    -2,5-9,14,17-18H,3-4H2,(H
    2,16,19,20)/t7-,8+,9-,14-
    /m0/s1;
    BOCUKUHCLICSIY-KSCJFIISSA-N    		 O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C4
    C3C=CC(C3)C4)N; N[S](=O)(=O)c1cc2c(N[C@@
    H](N[S]2(=O)=O)[C@H]3C[C@@H]4C[C@H]3C=C4
    )cc1Cl; N[S](=O)(=O)c1cc2c(N[CH](N[S]2(=
    O)=O)[CH]3C[CH]4C[CH]3C=C4)cc1Cl; c1c2c(
    cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C3CC4C
    C3C=C4; c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=
    O)N[C@H](N2)[C@H]3C[C@@H]4C[C@H]3C=C4    		 CYCLOTHIAZIDE;
    3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-6-CHLORO-3,4- DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE
    16784 CZ0
    CHEMBL270722
    ZINC000029132833    		 1 C14 H9 N O5 InChI=1S/C14H9NO5/c1-7-4-
    13(17)20-12-6-10-8(5-9(7)
    12)2-3-11(16)14(10)15(18)
    19/h2-6,16H,1H3;
    LDFBABFNEAVJKG-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2c1cc3ccc(c(c3c2)[N+](=O)[O-
    ])O; CC1=CC(=O)Oc2cc3c(ccc(O)c3[N+]([O-]
    )=O)cc12; [O-][N+](=O)c3c2cc1OC(=O)C=C(c
    1cc2ccc3O)C    		 8-hydroxy-4-methyl-9-nitro-2H-benzo[g]chromen-2-one
    16785 CZ2
    DB03289    		 0 C3 H8 As N O4 S InChI=1S/C3H8AsNO4S/c5-2(
    3(6)7)1-10-4(8)9/h2,8-9H,
    1,5H2,(H,6,7)/t2-/m0/s1;
    FZFDBYKEUGDOOP-REOHCLBHSA-N    		 N[CH](CS[As](O)O)C(O)=O; N[C@@H](CS[As](
    O)O)C(O)=O; C(C(C(=O)O)N)S[As](O)O; C([C
    @@H](C(=O)O)N)S[As](O)O; O=C(O)C(N)CS[As
    ](O)O    		 S-(DIHYDROXYARSINO)CYSTEINE;
    THIARSA DIHYDROXY CYSTEINE
    16786 CZ3
    ZINC000195797254    		 8 C46 H60 N14 O6 S2 InChI=1S/C46H60N14O6S2/c1
    -31(47-5)41(61)49-39(43(6
    3)57-25-17-19-35(57)29-59
    -45(51-53-55-59)67-37-21-
    11-9-12-22-37)33(3)65-27-
    15-7-8-16-28-66-34(4)40(5
    0-42(62)32(2)48-6)44(64)5
    8-26-18-20-36(58)30-60-46
    (52-54-56-60)68-38-23-13-
    10-14-24-38/h9-14,21-24,3
    1-36,39-40,47-48H,17-20,2
    5-30H2,1-6H3,(H,49,61)(H,
    50,62)/t31-,32-,33+,34+,3
    5-,36-,39-,40-/m0/s1;
    CDUYVSXKBIKUNH-RAUIGOKHSA-N    		 CN[CH](C)C(=O)N[CH]([CH](C)OCC#CC#CCO[CH
    ](C)[CH](NC(=O)[CH](C)NC)C(=O)N1CCC[CH]1
    Cn2nnnc2Sc3ccccc3)C(=O)N4CCC[CH]4Cn5nnnc
    5Sc6ccccc6; C[C@H]([C@@H](C(=O)N1CCC[C@H
    ]1Cn2c(nnn2)Sc3ccccc3)NC(=O)[C@H](C)NC)O
    CC#CC#CCO[C@H](C)[C@@H](C(=O)N4CCC[C@H]4
    Cn5c(nnn5)Sc6ccccc6)NC(=O)[C@H](C)NC; CC
    (C(C(=O)N1CCCC1Cn2c(nnn2)Sc3ccccc3)NC(=O
    )C(C)NC)OCC#CC#CCOC(C)C(C(=O)N4CCCC4Cn5c
    (nnn5)Sc6ccccc6)NC(=O)C(C)NC; CN[C@@H](C
    )C(=O)N[C@@H]([C@@H](C)OCC#CC#CCO[C@H](C
    )[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1
    Cn2nnnc2Sc3ccccc3)C(=O)N4CCC[C@H]4Cn5nnn
    c5Sc6ccccc6; O=C(N3C(Cn2nnnc2Sc1ccccc1)C
    CC3)C(NC(=O)C(NC)C)C(OCC#CC#CCOC(C)C(NC(
    =O)C(NC)C)C(=O)N4CCCC4Cn6nnnc6Sc5ccccc5)
    C    		 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole]
    16787 CZ4
    CHEMBL3604632
    ZINC000473086724    		 1 C27 H38 Cl N7 O3 S InChI=1S/C27H38ClN7O3S/c1
    -16(2)38-24-13-20(19-8-10
    -34(6)11-9-19)18(5)12-22(
    24)31-27-29-14-21(28)25(3
    2-27)30-23-15-35(7)33-26(
    23)39(36,37)17(3)4/h12-17
    ,19H,8-11H2,1-7H3,(H2,29,
    30,31,32);
    CNIWZQPSVDYFSY-UHFFFAOYSA-N    		 Cc1cc(c(cc1C2CCN(CC2)C)OC(C)C)Nc3ncc(c(n
    3)Nc4cn(nc4S(=O)(=O)C(C)C)C)Cl; CC(C)Oc1
    cc(C2CCN(C)CC2)c(C)cc1Nc3ncc(Cl)c(Nc4cn(
    C)nc4[S](=O)(=O)C(C)C)n3; c3(Nc2ncc(Cl)c
    (Nc1c(S(=O)(=O)C(C)C)nn(c1)C)n2)cc(c(cc3
    OC(C)C)C4CCN(C)CC4)C    		 5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine
    16788 CZ5
    CHEMBL4459270    		 1 C17 H17 N7 O2 InChI=1S/C17H17N7O2/c1-2-
    19-17(26)23-15-9-14(24-8-
    4-7-21-24)13(11-20-15)16(
    25)22-12-5-3-6-18-10-12/h
    3-11H,2H2,1H3,(H,22,25)(H
    2,19,20,23,26);
    JCTRAYIUGCXVJI-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3ccc
    n3; CCNC(=O)Nc1cc(n2cccn2)c(cn1)C(=O)Nc3
    cccnc3    		 6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide
    16789 CZ6 1 C16 H25 B N4 O6 S InChI=1S/C16H25BN4O6S/c1-
    9-6-15(2,3)26-17(25-9)8-1
    9-12(22)11(10-7-28-14(18)
    20-10)21-27-16(4,5)13(23)
    24/h7,9H,6,8H2,1-5H3,(H2,
    18,20)(H,19,22)(H,23,24)/
    b21-11-/t9-/m0/s1;
    VUZFEPQBACFWNR-GAGKSFBISA-N    		 C[C@H]1CC(C)(C)OB(CNC(=O)\C(=N/OC(C)(C)C
    (O)=O)c2csc(N)n2)O1; B1(O[C@H](CC(O1)(C)
    C)C)CNC(=O)/C(=N\OC(C)(C)C(=O)O)/c2csc(n
    2)N; C[CH]1CC(C)(C)OB(CNC(=O)C(=NOC(C)(C
    )C(O)=O)c2csc(N)n2)O1; B1(OC(CC(O1)(C)C)
    C)CNC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N    		 2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]ethylidene]amino]oxy-2-methyl-propanoic acid
    16790 CZ7
    ZINC000198032142    		 1 C16 H19 B N4 O7 InChI=1S/C16H19BN4O7/c1-2
    -20-7-8-21(15(25)14(20)24
    )16(26)19-12(13(23)18-9-1
    7(27)28)10-3-5-11(22)6-4-
    10/h3-8,12,22,27-28H,2,9H
    2,1H3,(H,18,23)(H,19,26)/
    t12-/m1/s1;
    VFZCHJQIIUDDPB-GFCCVEGCSA-N    		 CCN1C=CN(C(=O)N[CH](C(=O)NCB(O)O)c2ccc(O
    )cc2)C(=O)C1=O; CCN1C=CN(C(=O)N[C@@H](C(
    =O)NCB(O)O)c2ccc(O)cc2)C(=O)C1=O; B(CNC(
    =O)[C@@H](c1ccc(cc1)O)NC(=O)N2C=CN(C(=O)
    C2=O)CC)(O)O; B(CNC(=O)C(c1ccc(cc1)O)NC(
    =O)N2C=CN(C(=O)C2=O)CC)(O)O; O=C2C(=O)N(
    C=CN2C(=O)NC(c1ccc(O)cc1)C(=O)NCB(O)O)CC    		 ({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl)boronic acid
    16791 CZ8
    ZINC000198032148    		 1 C18 H25 B N4 O7 InChI=1S/C18H25BN4O7/c1-2
    -22-9-10-23(17(27)16(22)2
    6)18(28)21-14(15(25)20-11
    -19(29)30)8-5-12-3-6-13(2
    4)7-4-12/h3-4,6-7,14,24,2
    9-30H,2,5,8-11H2,1H3,(H,2
    0,25)(H,21,28)/t14-/m1/s1;
    RSVZQUMTCHOFDU-CQSZACIVSA-N    		 B(CNC(=O)[C@@H](CCc1ccc(cc1)O)NC(=O)N2CC
    N(C(=O)C2=O)CC)(O)O; O=C(NCB(O)O)C(NC(=O
    )N1C(=O)C(=O)N(CC)CC1)CCc2ccc(O)cc2; CCN
    1CCN(C(=O)N[C@H](CCc2ccc(O)cc2)C(=O)NCB(
    O)O)C(=O)C1=O; B(CNC(=O)C(CCc1ccc(cc1)O)
    NC(=O)N2CCN(C(=O)C2=O)CC)(O)O; CCN1CCN(C
    (=O)N[CH](CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=
    O)C1=O    		 ({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid
    16792 CZ9
    ZINC000198032157    		 1 C17 H23 B N4 O7 InChI=1S/C17H23BN4O7/c1-2
    -21-7-8-22(16(26)15(21)25
    )17(27)20-13(14(24)19-10-
    18(28)29)9-11-3-5-12(23)6
    -4-11/h3-6,13,23,28-29H,2
    ,7-10H2,1H3,(H,19,24)(H,2
    0,27)/t13-/m1/s1;
    INXKLMQPFNYGIK-CYBMUJFWSA-N    		 CCN1CCN(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NC
    B(O)O)C(=O)C1=O; O=C(NCB(O)O)C(NC(=O)N1C
    (=O)C(=O)N(CC)CC1)Cc2ccc(O)cc2; B(CNC(=O
    )C(Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC
    )(O)O; B(CNC(=O)[C@@H](Cc1ccc(cc1)O)NC(=
    O)N2CCN(C(=O)C2=O)CC)(O)O; CCN1CCN(C(=O)
    N[CH](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=
    O    		 N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide
    16793 CZA
    CHEMBL260580
    DB07604    		 12 C20 H20 N2 O3 InChI=1S/C20H20N2O3/c1-9(
    23)14-18(24)17-16-11-8-21
    -13-6-4-5-10(15(11)13)7-1
    2(16)20(2,3)22(17)19(14)2
    5/h4-6,8,12,16-17,21,25H,
    7H2,1-3H3/t12-,16+,17+/m1
    /s1;
    RLOAZVAJNNPPDI-DQYPLSBCSA-N    		 O=C4C(C(=O)C)=C(O)N5C(C3Cc2c1c(cnc1ccc2)
    C3C45)(C)C; CC(=O)C1=C(O)N2[C@@H]([C@@H]
    3[C@@H](Cc4cccc5[nH]cc3c45)C2(C)C)C1=O;
    CC(=O)C1=C(O)N2[CH]([CH]3[CH](Cc4cccc5[n
    H]cc3c45)C2(C)C)C1=O; CC(=O)C1=C(N2C(C1=
    O)C3c4c[nH]c5c4c(ccc5)CC3C2(C)C)O; CC(=O
    )C1=C(N2[C@H](C1=O)[C@H]3c4c[nH]c5c4c(cc
    c5)C[C@H]3C2(C)C)O    		 (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE
    16794 CZB
    DB02006
    ZINC000103537743    		 2 C26 H22 Br N3 O4 InChI=1S/C26H22BrN3O4/c27
    -20-10-6-18(7-11-20)15-26
    (34-33)25(32)30-16-23(19-
    8-12-21(31)13-9-19)28-22(
    24(30)29-26)14-17-4-2-1-3
    -5-17/h1-13,16,22,28,31,3
    3H,14-15H2/t22-,26-/m0/s1;
    UCEOLAINXJPTDK-NVQXNPDNSA-N    		 c1ccc(cc1)CC2C3=N[C@@](C(=O)N3C=C(N2)c4c
    cc(cc4)O)(Cc5ccc(cc5)Br)OO; OO[C]1(Cc2cc
    c(Br)cc2)N=C3[CH](Cc4ccccc4)NC(=CN3C1=O)
    c5ccc(O)cc5; Brc1ccc(cc1)CC5(OO)N=C2N(C=
    C(NC2Cc3ccccc3)c4ccc(O)cc4)C5=O; OO[C@]1
    (Cc2ccc(Br)cc2)N=C3[C@H](Cc4ccccc4)NC(=C
    N3C1=O)c5ccc(O)cc5; c1ccc(cc1)CC2C3=NC(C
    (=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc(cc5)Br)
    OO    		 (2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE;
    BR-COELENETERAZINE
    16795 CZC
    ZINC000008217113    		 6 C10 H14 N4 O12 P2 InChI=1S/C10H14N4O12P2/c1
    5-5-3(1-24-28(22,23)26-27
    (19,20)21)25-9(6(5)16)14-
    2-11-4-7(14)12-10(18)13-8
    (4)17/h2-3,5-6,9,15-16H,1
    H2,(H,22,23)(H2,19,20,21)
    (H2,12,13,17,18)/t3-,5-,6
    -,9-/m1/s1;
    YMOPVQQBWLGDOD-UUOKFMHZSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    )O)O)NC(=O)NC2=O; c1nc2c(n1[C@H]3[C@@H](
    [C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O
    )NC(=O)NC2=O; O[C@H]1[C@@H](O)[C@@H](O[C
    @@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O
    )NC(=O)Nc23; O[CH]1[CH](O)[CH](O[CH]1CO[
    P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)N
    c23    		 [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate;
    xanthosine diphosphate
    16796 CZD 2 C47 H61 N11 O7 InChI=1S/C47H61N11O7/c1-2
    7-35(26-53-41(54-27)30-8-
    11-32(12-9-30)47(3,4)5)43
    (60)56-36(15-16-48)46(63)
    58(6)40-31-10-14-39(65-22
    -19-51)34(25-31)33-23-29(
    7-13-38(33)64-21-18-50)24
    -37(44(61)52-20-17-49)57-
    42(59)28(2)55-45(40)62/h7
    -14,17,23,25-26,28,36-37,
    40,49H,15-16,18-22,24,48,
    50-51H2,1-6H3,(H,52,61)(H
    ,55,62)(H,56,60)(H,57,59)
    /b49-17-/t28-,36-,37-,40-
    /m0/s1;
    SJYWASAPFZIDQL-UAKBWTGGSA-N    		 C[CH]1NC(=O)[CH](N(C)C(=O)[CH](CCN)NC(=O
    )c2cnc(nc2C)c3ccc(cc3)C(C)(C)C)c4ccc(OCC
    N)c(c4)c5cc(C[CH](NC1=O)C(=O)NCC=N)ccc5O
    CCN; Cc1c(cnc(n1)c2ccc(cc2)C(C)(C)C)C(=O
    )NC(CCN)C(=O)N(C)C3c4ccc(c(c4)-c5cc(ccc5
    OCCN)CC(NC(=O)C(NC3=O)C)C(=O)NCC=N)OCCN;
    c1(ncc(c(n1)C)C(NC(CCN)C(N(C)C4c2cc(c(c
    c2)OCCN)c3c(ccc(c3)CC(NC(C(C)NC4=O)=O)C(
    =O)NC\C=N)OCCN)=O)=O)c5ccc(C(C)(C)C)cc5;
    [H]/N=C\CNC(=O)[C@@H]1Cc2ccc(c(c2)-c3cc
    (ccc3OCCN)[C@@H](C(=O)N[C@H](C(=O)N1)C)N
    (C)C(=O)[C@H](CCN)NC(=O)c4cnc(nc4C)c5ccc
    (cc5)C(C)(C)C)OCCN; C[C@@H]1NC(=O)[C@@H]
    (N(C)C(=O)[C@H](CCN)NC(=O)c2cnc(nc2C)c3c
    cc(cc3)C(C)(C)C)c4ccc(OCCN)c(c4)c5cc(C[C
    @H](NC1=O)C(=O)NCC=N)ccc5OCCN    		 (8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide
    16797 CZE
    CHEMBL1334217
    ZINC000019364229    		 1 C21 H25 Cl N2 O3 InChI=1S/C21H25ClN2O3/c22
    -19-8-6-18(7-9-19)21(17-4
    -2-1-3-5-17)24-12-10-23(1
    1-13-24)14-15-27-16-20(25
    )26/h1-9,21H,10-16H2,(H,2
    5,26)/t21-/m0/s1;
    ZKLPARSLTMPFCP-NRFANRHFSA-N    		 OC(=O)COCCN1CCN(CC1)[CH](c2ccccc2)c3ccc(
    Cl)cc3; c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(C
    C3)CCOCC(=O)O; OC(=O)COCCN1CCN(CC1)[C@@H
    ](c2ccccc2)c3ccc(Cl)cc3; OC(=O)COCCN1CCN
    (CC1)C(c2ccccc2)c3ccc(cc3)Cl; c1ccc(cc1)
    [C@@H](c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O    		 (2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid;
    (S)-dextrocetirizine
    16798 CZF
    CHEMBL4443439    		 47 C10 H15 N4 O15 P3 InChI=1S/C10H15N4O15P3/c1
    5-5-3(1-26-31(22,23)29-32
    (24,25)28-30(19,20)21)27-
    9(6(5)16)14-2-11-4-7(14)1
    2-10(18)13-8(4)17/h2-3,5-
    6,9,15-16H,1H2,(H,22,23)(
    H,24,25)(H2,19,20,21)(H2,
    12,13,17,18)/t3-,5-,6-,9-
    /m1/s1;
    CAEFEWVYEZABLA-UUOKFMHZSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc2
    3; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(
    O)OP(=O)(O)O)O)O)NC(=O)NC2=O; O[C@H]1[C@
    @H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)
    (=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23;
    c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC
    2=O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;
    xanthosine triphosphate
    16799 CZG
    CHEMBL4441783    		 2 C21 H16 N4 O4 S InChI=1S/C21H16N4O4S/c26-
    20(13-30-21-23-18-11-8-15
    (25(27)28)12-19(18)24-21)
    22-14-6-9-17(10-7-14)29-1
    6-4-2-1-3-5-16/h1-12H,13H
    2,(H,22,26)(H,23,24);
    IPZUVKDSPDAHMB-UHFFFAOYSA-N    		 c4(ccc3nc(SCC(Nc1ccc(cc1)Oc2ccccc2)=O)nc
    3c4)[N+]([O-])=O; [O-][N+](=O)c1ccc2[nH]
    c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc2c1; c1c
    cc(cc1)Oc2ccc(cc2)NC(=O)CSc3[nH]c4ccc(cc
    4n3)[N+](=O)[O-]    		 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
    16800 CZH
    DB02241
    ZINC000058660460    		 14 C26 H21 N3 O5 InChI=1S/C26H21N3O5/c30-2
    0-10-6-18(7-11-20)15-26(3
    4-33)25(32)29-16-23(19-8-
    12-21(31)13-9-19)27-22(24
    (29)28-26)14-17-4-2-1-3-5
    -17/h1-13,16,30-31,33H,14
    -15H2/t26-/m0/s1;
    HOSWCJDTHOAORT-SANMLTNESA-N    		 OO[C]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccc
    cc4)c5ccc(O)cc5)C1=O; c1ccc(cc1)CC2=NC(=
    CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)OO)c5ccc
    (cc5)O; c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)
    (Cc4ccc(cc4)O)OO)c5ccc(cc5)O; O=C1N3C=C(
    N=C(C3=NC1(OO)Cc2ccc(O)cc2)Cc4ccccc4)c5c
    cc(O)cc5; OO[C@]1(Cc2ccc(O)cc2)N=C3N(C=C
    (N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O    		 C2-HYDROPEROXY-COELENTERAZINE;
    8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
    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)(download the PDF file).
  • 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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