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

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    21001
    CHI
    CHEMBL99889
    DB03383    		 3 C23 H23 Cl F N3 O3 InChI=1S/C23H23ClFN3O3/c2
    4-16-3-6-19-15(12-16)13-2
    0(26-19)22(30)27-21(11-14
    -1-4-17(25)5-2-14)23(31)2
    8-9-7-18(29)8-10-28/h1-6,
    12-13,18,21,26,29H,7-11H2
    ,(H,27,30)/t21-/m0/s1;
    YDCGVASFVACWKF-NRFANRHFSA-N    		 c1cc(ccc1CC(C(=O)N2CCC(CC2)O)NC(=O)c3cc4
    cc(ccc4[nH]3)Cl)F; O[C@H]1CCN(CC1)C(=O)[
    C@H](Cc2ccc(F)cc2)NC(=O)c3[nH]c4ccc(Cl)c
    c4c3; O[CH]1CCN(CC1)C(=O)[CH](Cc2ccc(F)c
    c2)NC(=O)c3[nH]c4ccc(Cl)cc4c3; c1cc(ccc1
    C[C@@H](C(=O)N2CCC(CC2)O)NC(=O)c3cc4cc(c
    cc4[nH]3)Cl)F; O=C(N1CCC(O)CC1)C(NC(=O)c
    3cc2cc(Cl)ccc2n3)Cc4ccc(F)cc4    		 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL)-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE
    21002
    CHJ
    CHEMBL2426548
    ZINC000021263126    		 2 C16 H11 Cl O4 InChI=1S/C16H11ClO4/c1-9-
    6-16(19)21-15-8-11(3-4-12
    (9)15)20-14-5-2-10(17)7-1
    3(14)18/h2-8,18H,1H3;
    XXMITAGGDYBPQV-UHFFFAOYSA-N    		 Clc3ccc(Oc2ccc1c(OC(=O)C=C1C)c2)c(O)c3;
    CC1=CC(=O)Oc2cc(Oc3ccc(Cl)cc3O)ccc12; CC
    1=CC(=O)Oc2c1ccc(c2)Oc3ccc(cc3O)Cl    		 7-(4-chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one
    21003
    CHK
    ZINC000032304115    		 1 C16 H31 N O7 InChI=1S/C16H31NO7/c18-7-
    6-17(14(22)8-11-4-2-1-3-5
    -11)9-12(20)15(23)16(24)1
    3(21)10-19/h11-13,15-16,1
    8-21,23-24H,1-10H2/t12-,1
    3+,15-,16+/m1/s1;
    DIWWAIOQKLBBRJ-CLWVCHIJSA-N    		 O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CC1CCCCC1;
    C1CCC(CC1)CC(=O)N(CCO)C[C@H]([C@H]([C@H
    ]([C@H](CO)O)O)O)O; OCCN(C[CH](O)[CH](O)
    [CH](O)[CH](O)CO)C(=O)CC1CCCCC1; C1CCC(C
    C1)CC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O; OCCN
    (C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
    )C(=O)CC1CCCCC1    		 6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-XYLO-HEXITOL;
    C-HEGA-8;
    CYCLOHEXYLETHANOYL-N-HYDROXYETHYLGLUCOAMIDE
    21004
    CHL    		 5085 C55 H70 Mg N4 O6 InChI=1S/C55H71N4O6.Mg/c1
    -12-38-35(8)42-27-43-36(9
    )40(23-24-48(61)65-26-25-
    34(7)22-16-21-33(6)20-15-
    19-32(5)18-14-17-31(3)4)5
    2(58-43)50-51(55(63)64-11
    )54(62)49-37(10)44(59-53(
    49)50)28-46-39(13-2)41(30
    -60)47(57-46)29-45(38)56-
    42;/h12,25,27-33,36,40,51
    H,1,13-24,26H2,2-11H3,(H-
    ,56,57,58,59,60,62);/q-1;
    +4/p-1/b34-25+;/t32-,33-,
    36?,40?,51-;/m1./s1;
    MWVCRINOIIOUAU-UYSPMESUSA-M    		 CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8
    c(c9[n+]6c(c4)C(C9CCC(=O)OCC=C(C)CCCC(C)
    CCCC(C)CCCC(C)C)C)C(C(=O)c8c7C)C(=O)OC)C
    )C=C)C=O; CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]
    2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OC/C=
    C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)[
    C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C=O; CCC1=
    C(C=O)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)O
    CC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=[
    N+]5[Mg]47[N]8C(=CC1=[N+]27)C(=C9C(=O)[C
    H](C(=O)OC)C6=C89)C)c(C)c3C=C; CCC1=C(C=
    O)C2=Cc3n4c(C=C5[C@H](C)[C@H](CCC(=O)OC\
    C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6
    =[N@+]5[Mg]47[N@@]8C(=CC1=[N@+]27)C(=C9C
    (=O)[C@H](C(=O)OC)C6=C89)C)c(C)c3C=C    		 CHLOROPHYLL B
    21005
    CHM
    CHEMBL1231783
    ZINC000001648213    		 12 C3 H4 Cl2 O InChI=1S/C3H4Cl2O/c4-1-3(
    6)2-5/h1-2H2;
    SUNMBRGCANLOEG-UHFFFAOYSA-N    		 C(C(=O)CCl)Cl; ClCC(=O)CCl 1,3-DICHLORO-PROPAN-2-ONE;
    Bis(chloromethyl) ketone
    21006
    CHN    		 0 C7 H16 N2 InChI=1S/C7H16N2/c8-5-6-1
    -3-7(9)4-2-6/h6-7H,1-5,8-
    9H2/t6-,7-;
    RRCZRUXYTNNVBQ-LJGSYFOKSA-N    		 C1CC(CCC1CN)N; NC[CH]1CC[CH](N)CC1; NC[C
    @H]1CC[C@H](N)CC1; NCC1CCC(N)CC1    		 4-AMINOMETHYL-CYCLOHEXYLAMINE
    21007
    CHO
    CHEMBL1552
    DB02123
    ZINC000003914812    		 55 C26 H43 N O5 InChI=1S/C26H43NO5/c1-15(
    4-7-22(30)27-14-23(31)32)
    18-5-6-19-24-20(9-11-26(1
    8,19)3)25(2)10-8-17(28)12
    -16(25)13-21(24)29/h15-21
    ,24,28-29H,4-14H2,1-3H3,(
    H,27,30)(H,31,32)/t15-,16
    +,17-,18-,19+,20+,21-,24+
    ,25+,26-/m1/s1;
    GHCZAUBVMUEKKP-GYPHWSFCSA-N    		 C[CH](CCC(=O)NCC(O)=O)[CH]1CC[CH]2[CH]3[
    CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]1
    2C; C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H
    ]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(C
    C[C@H](C4)O)C)O)C; CC(CCC(=O)NCC(=O)O)C1
    CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C; O=C
    (O)CNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)
    CC2)C)CC3)CC4)C)C; C[C@H](CCC(=O)NCC(O)=
    O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C
    [C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C    		 GLYCOCHENODEOXYCHOLIC ACID
    21008
    CHP
    DB03898
    ZINC000008377546    		 0 C8 H8 Cl N O3 InChI=1S/C8H8ClNO3/c9-5-3
    -4(1-2-6(5)11)7(10)8(12)1
    3/h1-3,7,11H,10H2,(H,12,1
    3)/t7-/m0/s1;
    FLZDFFKRJPLFGS-ZETCQYMHSA-N    		 Clc1cc(ccc1O)C(C(=O)O)N; c1cc(c(cc1C(C(=
    O)O)N)Cl)O; c1cc(c(cc1[C@@H](C(=O)O)N)Cl
    )O; N[C@H](C(O)=O)c1ccc(O)c(Cl)c1; N[CH]
    (C(O)=O)c1ccc(O)c(Cl)c1    		 3-CHLORO-4-HYDROXYPHENYLGLYCINE
    21009
    CHQ
    CHEMBL188225
    DB02414
    ZINC000004899569    		 4 C11 H14 N4 O2 InChI=1S/C11H14N4O2/c16-1
    0-9-2-1-3-15(9)11(17)8(14
    -10)4-7-5-12-6-13-7/h5-6,
    8-9H,1-4H2,(H,12,13)(H,14
    ,16)/t8-,9-/m0/s1;
    NAKUGCPAQTUSBE-IUCAKERBSA-N    		 O=C1N[CH](Cc2[nH]cnc2)C(=O)N3CCC[CH]13;
    c1c([nH]cn1)C[C@H]2C(=O)N3CCC[C@H]3C(=O)
    N2; O=C1N[C@@H](Cc2[nH]cnc2)C(=O)N3CCC[C
    @@H]13; O=C1N3CCCC3C(=O)NC1Cc2cncn2; c1c
    ([nH]cn1)CC2C(=O)N3CCCC3C(=O)N2    		 CYCLO-(L-HISTIDINE-L-PROLINE) INHIBITOR;
    (3S,8AR)-3-(1H-IMIDAZOL-5-YLMETHYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE
    21010
    CHR
    DB04408
    ZINC000256319225    		 2 C35 H33 N O12 InChI=1S/C35H33NO12/c1-16
    -12-19(42-4)14-22-20(16)8
    -9-23(37)27(22)32(40)45-2
    4-13-18-10-11-35(26-15-43
    -34(41)46-26)25(48-35)7-5
    -6-21(18)31(24)47-33-28(3
    6-3)30(39)29(38)17(2)44-3
    3/h6,8-9,12-14,17,24-26,2
    8-31,33,36-39H,15H2,1-4H3
    /b21-6+/t17-,24-,25-,26-,
    28-,29+,30-,31-,33-,35+/m
    1/s1;
    QZGIWPZCWHMVQL-UIYAJPBUSA-N    		 O=C1OCC(O1)C23C#CC=7C(=CC#CC3O2)C(OC4OC(
    C(O)C(O)C4NC)C)C(OC(=O)c6c5cc(OC)cc(c5cc
    c6O)C)C=7; CN[CH]1[CH](O)[CH](O)[CH](C)O
    [CH]1O[CH]2[CH](OC(=O)c3c(O)ccc4c(C)cc(O
    C)cc34)C=C5C#C[C]6(O[CH]6C#CC=C25)[CH]7C
    OC(=O)O7; Cc1cc(cc2c1ccc(c2C(=O)OC3C=C4C
    #CC5(C(O5)C#CC=C4C3OC6C(C(C(C(O6)C)O)O)N
    C)C7COC(=O)O7)O)OC; Cc1cc(cc2c1ccc(c2C(=
    O)O[C@@H]3C=C\4C#C[C@]5([C@H](O5)C#C\C=C
    4\[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H]
    (O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC; CN[C@
    @H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O
    [C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc
    34)C=C\5C#C[C@@]6(O[C@@H]6C#C\C=C2\5)[C@
    H]7COC(=O)O7    		 NEOCARZINOSTATIN-CHROMOPHORE;
    NCS-CHROMOPHORE
    21011
    CHS
    ZINC000002526313    		 8 C11 H21 N O3 InChI=1S/C11H21NO3/c12-9(
    10(13)7-11(14)15)6-8-4-2-
    1-3-5-8/h8-10,13H,1-7,12H
    2,(H,14,15)/t9-,10-/m0/s1;
    UQWNNUPJBDWRHC-UWVGGRQHSA-N    		 C1CCC(CC1)CC(C(CC(=O)O)O)N; N[C@@H](CC1C
    CCCC1)[C@@H](O)CC(O)=O; O=C(O)CC(O)C(N)C
    C1CCCCC1; C1CCC(CC1)C[C@@H]([C@H](CC(=O)
    O)O)N; N[CH](CC1CCCCC1)[CH](O)CC(O)=O    		 4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTANOIC ACID
    21012
    CHT
    CHEMBL920
    DB00122
    ZINC000003079337    		 154 C5 H14 N O InChI=1S/C5H14NO/c1-6(2,3
    )4-5-7/h7H,4-5H2,1-3H3/q+
    1;
    OEYIOHPDSNJKLS-UHFFFAOYSA-N    		 C[N+](C)(C)CCO; OCC[N+](C)(C)C CHOLINE ION
    21013
    CHU
    CHEMBL3264002
    DB15254
    ZINC000068247388    		 12 C21 H18 F N5 O5 S InChI=1S/C21H18FN5O5S/c1-
    12-15-5-4-14(31-21-25-7-3
    -8-26-21)11-17(15)32-20(2
    8)16(12)10-13-6-9-24-19(1
    8(13)22)27-33(29,30)23-2/
    h3-9,11,23H,10H2,1-2H3,(H
    ,24,27);
    LMMJFBMMJUMSJS-UHFFFAOYSA-N    		 O=S(=O)(NC)Nc1nccc(c1F)CC2=C(c4c(OC2=O)c
    c(Oc3ncccn3)cc4)C; CC1=C(C(=O)Oc2c1ccc(c
    2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC; CN
    [S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4nccc
    n4)cc3OC2=O)c1F    		 N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide;
    CH5126766
    21014
    CHV
    CHEMBL2426552
    ZINC000038943037    		 2 C15 H9 Cl O5 InChI=1S/C15H9ClO5/c16-9-
    2-4-12(11(18)6-9)20-14-5-
    8-1-3-10(17)7-13(8)21-15(
    14)19/h1-7,17-18H;
    UBCXCRQXPSAIBV-UHFFFAOYSA-N    		 Oc1ccc2C=C(Oc3ccc(Cl)cc3O)C(=O)Oc2c1; c1
    cc2c(cc1O)OC(=O)C(=C2)Oc3ccc(cc3O)Cl; Cl
    c3ccc(OC1=Cc2c(OC1=O)cc(O)cc2)c(O)c3    		 3-(4-chloro-2-hydroxyphenoxy)-7-hydroxy-2H-chromen-2-one
    21015
    CHW
    ZINC000095921377    		 9 C19 H25 Cl O4 InChI=1S/C19H25ClO4/c1-11
    (6-5-7-12(2)14(4)22)8-9-1
    5-18(23)16(10-21)13(3)17(
    20)19(15)24/h7-8,10,14,22
    -24H,5-6,9H2,1-4H3/b11-8+
    ,12-7+/t14-/m0/s1;
    OFCDDOBCQZHXDK-KCURMNHOSA-N    		 Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/[
    C@H](C)O)O)C=O; Clc1c(c(c(O)c(c1O)C\C=C(
    /C)CC\C=C(/C)C(O)C)C=O)C; Cc1c(c(c(c(c1C
    l)O)CC=C(C)CCC=C(C)C(C)O)O)C=O; C[CH](O)
    C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O;
    C[C@H](O)/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)
    c(C)c(C=O)c1O    		 3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde
    21016
    CHX
    CHEMBL15980
    ZINC000001532203    		 1 C6 H12 InChI=1S/C6H12/c1-2-4-6-5
    -3-1/h1-6H2;
    XDTMQSROBMDMFD-UHFFFAOYSA-N    		 C1CCCCC1 CYCLOHEXANE
    21017
    CHZ
    CHEMBL53418
    DB04816
    ZINC000003860369    		 1 C14 H8 O4 InChI=1S/C14H8O4/c15-9-5-
    1-3-7-11(9)14(18)12-8(13(
    7)17)4-2-6-10(12)16/h1-6,
    15-16H;
    QBPFLULOKWLNNW-UHFFFAOYSA-N    		 Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12; c1cc2c
    (c(c1)O)C(=O)c3c(cccc3O)C2=O; O=C2c1cccc
    (O)c1C(=O)c3c2cccc3O    		 1,8-dihydroxyanthracene-9,10-dione;
    Chrysazin
    21018
    CI0
    CHEMBL5085809    		 4 C21 H31 N5 O2 InChI=1S/C21H31N5O2/c1-14
    -12-25(13-15(2)22-14)20(2
    7)16(3)24-10-8-17(9-11-24
    )26-19-7-5-4-6-18(19)23-2
    1(26)28/h4-7,14-17,22H,8-
    13H2,1-3H3,(H,23,28)/t14-
    ,15-,16+/m1/s1;
    LWPPVRZWNRKLJH-OAGGEKHMSA-N    		 C[CH]1CN(C[CH](C)N1)C(=O)[CH](C)N2CCC(CC
    2)N3C(=O)Nc4ccccc34; CC1CN(CC(N1)C)C(=O)
    C(C)N2CCC(CC2)N3c4ccccc4NC3=O; C[C@@H]1C
    N(C[C@H](N1)C)C(=O)[C@H](C)N2CCC(CC2)N3c
    4ccccc4NC3=O; C[C@@H]1CN(C[C@@H](C)N1)C(
    =O)[C@H](C)N2CCC(CC2)N3C(=O)Nc4ccccc34;
    CC(C(=O)N1CC(C)NC(C)C1)N1CCC(CC1)N1c2ccc
    cc2NC1=O    		 1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one
    21019
    CI1
    ZINC000101510112    		 1 C23 H24 Cl N O6 S InChI=1S/C23H24ClNO6S/c24
    -19-9-7-17(8-10-19)14-23(
    21(27)13-20(26)22(28)29)1
    1-4-12-25(16-23)32(30,31)
    15-18-5-2-1-3-6-18/h1-3,5
    -10,13,26H,4,11-12,14-16H
    2,(H,28,29)/b20-13-/t23-/
    m0/s1;
    FCMIBEDVUPBTKX-BXDIUNCMSA-N    		 c1ccc(cc1)CS(=O)(=O)N2CCCC(C2)(Cc3ccc(cc
    3)Cl)C(=O)C=C(C(=O)O)O; OC(=O)C(/O)=C/C(
    =O)[C@@]1(CCCN(C1)[S](=O)(=O)Cc2ccccc2)C
    c3ccc(Cl)cc3; c1ccc(cc1)CS(=O)(=O)N2CCC[
    C@@](C2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O
    )\O; OC(=O)C(O)=CC(=O)[C]1(CCCN(C1)[S](=
    O)(=O)Cc2ccccc2)Cc3ccc(Cl)cc3; O=S(=O)(N
    2CCCC(C(=O)\C=C(/O)C(=O)O)(Cc1ccc(Cl)cc1
    )C2)Cc3ccccc3    		 (2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
    21020
    CI2
    CHEMBL486954
    DB07557
    ZINC000003833953    		 3 C21 H32 O2 InChI=1S/C21H32O2/c1-13(2
    2)17-6-7-18-16-5-4-14-12-
    15(23)8-10-20(14,2)19(16)
    9-11-21(17,18)3/h14,16-19
    H,4-12H2,1-3H3/t14-,16+,1
    7-,18+,19+,20+,21-/m1/s1;
    XMRPGKVKISIQBV-XWOJZHJZSA-N    		 O=C(C)C2C1(CCC4C(C1CC2)CCC3CC(=O)CCC34C)
    C; CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4
    )C)C; CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H
    ]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C; CC
    (=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)
    CC[C@]4(C)[C@H]3CC[C@]12C; CC(=O)[CH]1CC
    [CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[
    C]12C    		 (5BETA)-PREGNANE-3,20-DIONE
    21021
    CI3
    ZINC000101510057    		 4 C23 H24 Cl N O4 InChI=1S/C23H24ClNO4/c24-
    19-9-7-17(8-10-19)14-23(2
    1(27)13-20(26)22(28)29)11
    -4-12-25(16-23)15-18-5-2-
    1-3-6-18/h1-3,5-10,13,26H
    ,4,11-12,14-16H2,(H,28,29
    )/b20-13-/t23-/m0/s1;
    KBXVCUKTDOSDRY-BXDIUNCMSA-N    		 OC(=O)C(O)=CC(=O)[C]1(CCCN(Cc2ccccc2)C1)
    Cc3ccc(Cl)cc3; c1ccc(cc1)CN2CCC[C@@](C2)
    (Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O; O=C
    (O)C(\O)=C\C(=O)C2(CCCN(Cc1ccccc1)C2)Cc3
    ccc(Cl)cc3; OC(=O)C(/O)=C/C(=O)[C@@]1(CC
    CN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3; c1ccc(cc1
    )CN2CCCC(C2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O
    )O)O    		 (2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
    21022
    CI4
    CHEMBL549886
    ZINC000043016855    		 1 C15 H11 Cl F N O3 InChI=1S/C15H11ClFNO3/c16
    -10-3-1-2-9(13(10)17)7-18
    -6-8-4-5-11(19)14(20)12(8
    )15(18)21/h1-5,19-20H,6-7
    H2;
    ICSLEKWAWMLPBS-UHFFFAOYSA-N    		 Oc1ccc2CN(Cc3cccc(Cl)c3F)C(=O)c2c1O; Clc
    1cccc(c1F)CN3C(=O)c2c(O)c(O)ccc2C3; c1cc
    (c(c(c1)Cl)F)CN2Cc3ccc(c(c3C2=O)O)O    		 2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1H-isoindol-1-one;
    XZ-116
    21023
    CI5
    CHEMBL5287330    		 1 C24 H24 N4 O3 InChI=1S/C24H24N4O3/c1-2-
    20(19-9-5-7-15-6-3-4-8-18
    (15)19)27-23(29)21-14-28(
    24(30)31-21)17-12-10-16(1
    1-13-17)22(25)26/h3-13,20
    -21H,2,14H2,1H3,(H3,25,26
    )(H,27,29)/t20-,21+/m0/s1;
    CZGQFMWYGXCTGQ-LEWJYISDSA-N    		 [H]/N=C(/c1ccc(cc1)N2C[C@@H](OC2=O)C(=O)
    N[C@@H](CC)c3cccc4c3cccc4)\N; CCC(c1cccc
    2c1cccc2)NC(=O)C3CN(C(=O)O3)c4ccc(cc4)C(
    =N)N; CC[CH](NC(=O)[CH]1CN(C(=O)O1)c2ccc
    (cc2)C(N)=N)c3cccc4ccccc34; CC[C@H](NC(=
    O)[C@H]1CN(C(=O)O1)c2ccc(cc2)C(N)=N)c3cc
    cc4ccccc34    		 (5~{R})-3-(4-carbamimidoylphenyl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide
    21024
    CI7
    CHEMBL4871466
    ZINC000144207238    		 5 C19 H17 Br Cl N3 O3 S InChI=1S/C19H17BrClN3O3S/
    c1-28(26,27)23-18(25)11-4
    -14-12-24(17-9-5-15(20)6-
    10-17)22-19(14)13-2-7-16(
    21)8-3-13/h2-3,5-10,12H,4
    ,11H2,1H3,(H,23,25);
    HJRIVXBUFBERIX-UHFFFAOYSA-N    		 C[S](=O)(=O)NC(=O)CCc1cn(nc1c2ccc(Cl)cc2
    )c3ccc(Br)cc3; CS(=O)(=O)NC(=O)CCc1cn(nc
    1c2ccc(cc2)Cl)c3ccc(cc3)Br; CS(=O)(=O)NC
    (=O)CCc1cn(nc1c1ccc(Cl)cc1)c1ccc(Br)cc1    		 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-(methanesulfonyl)propanamide
    21025
    CI8    		 4 C29 H36 F2 N3 O7 S InChI=1S/C29H35F2N3O7S/c1
    -34(5-7-35,6-8-36)4-3-9-4
    1-24-12-22-25(13-23(24)40
    -2)42-26(33-22)17-32-28(3
    9)29(16-27(37)38)14-18-10
    -20(30)21(31)11-19(18)15-
    29/h10-13,35-36H,3-9,14-1
    7H2,1-2H3,(H-,32,37,38,39
    )/p+1;
    UAQCWVYDVQJIJQ-UHFFFAOYSA-O    		 COc1cc2sc(CNC(=O)C3(CC(O)=O)Cc4cc(F)c(F)
    cc4C3)nc2cc1OCCC[N+](C)(CCO)CCO; C[N+](C
    CCOc1cc2c(cc1OC)sc(n2)CNC(=O)C3(Cc4cc(c(
    cc4C3)F)F)CC(=O)O)(CCO)CCO    		 2-[2-[[5-[3-[bis(2-hydroxyethyl)-methyl-$l^{4}-azanyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-5,6-bis(fluoranyl)-1,3-dihydroinden-2-yl]ethanoic acid
    21026
    CI9    		 1 C29 H46 N8 O15 InChI=1S/C29H46N8O15/c38-
    26(39)7-6-24(28(42)43)32-
    29(44)31-23(27(40)41)3-1-
    2-9-35-18-20(33-34-35)19-
    52-16-15-51-14-13-50-12-1
    1-49-10-8-30-22-5-4-21(36
    (45)46)17-25(22)37(47)48/
    h4-5,17-18,23-24,30,45-48
    H,1-3,6-16,19H2,(H,38,39)
    (H,40,41)(H,42,43)(H2,31,
    32,44)/t23-,24-/m0/s1;
    OGVHLQGCHPCUQO-ZEQRLZLVSA-N    		 O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COC
    COCCOCCOCCNc2ccc(N(O)O)cc2N(O)O)CCC(=O)O
    ; ON(O)c1ccc(NCCOCCOCCOCCOCc2cn(CCCC[CH]
    (NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)nn2)
    c(c1)N(O)O; c1cc(c(cc1N(O)O)N(O)O)NCCOCC
    OCCOCCOCc2cn(nn2)CCCC[C@@H](C(=O)O)NC(=O
    )N[C@@H](CCC(=O)O)C(=O)O; ON(O)c1ccc(NCC
    OCCOCCOCCOCc2cn(CCCC[C@H](NC(=O)N[C@@H](
    CCC(O)=O)C(O)=O)C(O)=O)nn2)c(c1)N(O)O; c
    1cc(c(cc1N(O)O)N(O)O)NCCOCCOCCOCCOCc2cn(
    nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)
    O    		 N-({(1S)-5-[4-(13-{[2,4-BIS(DIHYDROXYAMINO)PHENYL]AMINO}-2,5,8,11-TETRAOXATRIDEC-1-YL)-1H-1,2,3-TRIAZOL-1-YL]-1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID
    21027
    CIA
    CHEMBL779
    DB00820
    ZINC000003993855    		 3 C22 H19 N3 O4 InChI=1S/C22H19N3O4/c1-24
    -10-19(26)25-16(22(24)27)
    9-14-13-4-2-3-5-15(13)23-
    20(14)21(25)12-6-7-17-18(
    8-12)29-11-28-17/h2-8,16,
    21,23H,9-11H2,1H3/t16-,21
    -/m1/s1;
    WOXKDUGGOYFFRN-IIBYNOLFSA-N    		 CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3
    [C@H]2c5ccc6c(c5)OCO6; CN1CC(=O)N2[C@H](
    Cc3c([nH]c4ccccc34)[C@H]2c5ccc6OCOc6c5)C
    1=O; CN1CC(=O)N2C(C1=O)Cc3c4ccccc4[nH]c3
    C2c5ccc6c(c5)OCO6; CN1CC(=O)N2[CH](Cc3c(
    [nH]c4ccccc34)[CH]2c5ccc6OCOc6c5)C1=O; O
    =C1N(C)CC(=O)N6C1Cc3c2ccccc2nc3C6c4ccc5O
    COc5c4    		 6-BENZO[1,3]DIOXOL-5-YL-2-METHYL-2,3,6,7,12,12A-HEXAHYDRO-PYRAZINO[1',2':1,6]PYRIDO[3,4-B]INDOLE-1,4-DIONE;
    TADALAFIL;
    CIALIS
    21028
    CIB
    CHEMBL304784
    DB07558
    ZINC000003826241    		 7 C20 H37 N3 O4 InChI=1S/C20H37N3O4/c1-7-
    8-9-16(12-24)22-19(26)18(
    11-14(4)5)23-20(27)17(10-
    13(2)3)21-15(6)25/h12-14,
    16-18H,7-11H2,1-6H3,(H,21
    ,25)(H,22,26)(H,23,27)/t1
    6-,17-,18-/m0/s1;
    FMYKJLXRRQTBOR-BZSNNMDCSA-N    		 CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)
    NC(=O)C; CCCC[CH](NC(=O)[CH](CC(C)C)NC(=
    O)[CH](CC(C)C)NC(C)=O)C=O; CCCC[C@H](NC(
    =O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)
    =O)C=O; CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)
    C)NC(=O)[C@H](CC(C)C)NC(=O)C; O=C(NC(C(=
    O)NC(C(=O)NC(C=O)CCCC)CC(C)C)CC(C)C)C    		 2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE;
    CALPAIN IHIBITOR I
    21029
    CIC
    ZINC000195757948    		 1 C27 H44 N7 O21 P3 S InChI=1S/C27H44N7O21P3S/c
    1-26(2,20(39)23(40)30-5-3
    -15(35)29-6-8-59-7-4-27(4
    3,25(41)42)9-16(36)37)11-
    52-58(49,50)55-57(47,48)5
    1-10-14-19(54-56(44,45)46
    )18(38)24(53-14)34-13-33-
    17-21(28)31-12-32-22(17)3
    4/h12-14,18-20,24,38-39,4
    3H,3-11H2,1-2H3,(H,29,35)
    (H,30,40)(H,36,37)(H,41,4
    2)(H,47,48)(H,49,50)(H2,2
    8,31,32)(H2,44,45,46)/t14
    -,18-,19-,20+,24-,27-/m1/
    s1;
    VPFUWJMPUQBRCJ-QVYRMQCDSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSCCC(CC(=O)O)(C(=O)O)O)O; O=C(O)C(O)
    (CC(=O)O)CCSCCNC(=O)CCNC(=O)C(O)C(C)(C)C
    OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)
    N)C(O)C3OP(=O)(O)O; CC(C)(CO[P@](=O)(O)O
    [P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O
    1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O
    )NCCC(=O)NCCSCC[C@@](CC(=O)O)(C(=O)O)O)O
    ; CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2
    cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCC
    SCC[C@@](O)(CC(O)=O)C(O)=O; CC(C)(CO[P](
    O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH
    ]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C
    (=O)NCCC(=O)NCCSCC[C](O)(CC(O)=O)C(O)=O    		 CITRYL-THIOETHER-COENZYME *A
    21030
    CID
    CHEMBL458603
    ZINC000008781897    		 1 C19 H12 Cl3 N3 O S InChI=1S/C19H12Cl3N3OS/c2
    0-14-4-2-13(3-5-14)18-17(
    25-7-8-27-19(25)24-18)10-
    23-26-11-12-1-6-15(21)16(
    22)9-12/h1-10H,11H2/b23-1
    0+;
    ZQWBOKJVVYNKTL-AUEPDCJTSA-N    		 c1cc(ccc1c2c(n3ccsc3n2)\C=N\OCc4ccc(c(c4
    )Cl)Cl)Cl; Clc1ccc(cc1Cl)CO\N=C\c3n4ccsc
    4nc3c2ccc(Cl)cc2; Clc1ccc(cc1)c2nc3sccn3
    c2C=NOCc4ccc(Cl)c(Cl)c4; Clc1ccc(cc1)c2n
    c3sccn3c2/C=N/OCc4ccc(Cl)c(Cl)c4; c1cc(c
    cc1c2c(n3ccsc3n2)C=NOCc4ccc(c(c4)Cl)Cl)C
    l    		 6-(4-CHLOROPHENYL)IMIDAZO[2,1-B][1,3]THIAZOLE-5-CARBALDEHYDE O-(3,4-DICHLOROBENZYL)OXIME
    21031
    CIE
    CHEMBL1231791
    ZINC000000900590    		 16 C15 H15 Cl N4 O6 S InChI=1S/C15H15ClN4O6S/c1
    -3-26-13(21)9-6-4-5-7-10(
    9)27(23,24)20-15(22)19-14
    -17-11(16)8-12(18-14)25-2
    /h4-8H,3H2,1-2H3,(H2,17,1
    8,19,20,22);
    NSWAMPCUPHPTTC-UHFFFAOYSA-N    		 CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(
    n2)Cl)OC; CCOC(=O)c1ccccc1[S](=O)(=O)NC(
    =O)Nc2nc(Cl)cc(OC)n2; O=C(Nc1nc(OC)cc(Cl
    )n1)NS(=O)(=O)c2ccccc2C(=O)OCC    		 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER;
    CHLORIMURON ETHYL
    21032
    CIF    		 3 C33 H32 N6 O5 InChI=1S/C33H32N6O5/c1-20
    -16-24(9-10-26(20)38-32-3
    5-15-12-27(39-32)22-7-5-1
    4-34-19-22)36-29(41)21-6-
    4-8-23(17-21)37-30(42)25-
    18-33(2,31(43)44-3)13-11-
    28(25)40/h4-10,12,14-17,1
    9,25H,11,13,18H2,1-3H3,(H
    ,36,41)(H,37,42)(H,35,38,
    39)/t25-,33+/m0/s1;
    LOKFZRXMKAWKTK-OGVWKLGRSA-N    		 Cc1cc(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cc
    cc(c4)NC(=O)C5CC(CCC5=O)(C)C(=O)OC; Cc1c
    c(ccc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cccc(c
    4)NC(=O)[C@H]5C[C@](CCC5=O)(C)C(=O)OC; C
    OC(=O)[C@]1(C)CCC(=O)[C@H](C1)C(=O)Nc2cc
    cc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(
    C)c3; COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)
    Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccn
    c5)c(C)c3    		 methyl (1R,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
    21033
    CIG
    CHEMBL191632
    DB02297
    ZINC000001101988    		 1 C4 H4 Cl N3 InChI=1S/C4H4ClN3/c5-3-1-
    7-2-4(6)8-3/h1-2H,(H2,6,8
    );
    JTPXVCKCLBROOJ-UHFFFAOYSA-N    		 c1c(nc(cn1)Cl)N; Nc1cncc(Cl)n1; Clc1nc(N
    )cnc1    		 2-AMINO-6-CHLOROPYRAZINE
    21034
    CIH
    CHEMBL484780
    DB07559
    ZINC000100035641    		 1 C17 H12 Cl2 N2 O2 InChI=1S/C17H12Cl2N2O2/c1
    -10(22)14(9-20)17(23)21-1
    1-6-7-13(16(19)8-11)12-4-
    2-3-5-15(12)18/h2-8,22H,1
    H3,(H,21,23)/b14-10-;
    DDSLONVJHZPSBB-UVTDQMKNSA-N    		 CC(=C(C#N)C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl
    )O; CC(O)=C(C#N)C(=O)Nc1ccc(c(Cl)c1)c2cc
    ccc2Cl; Clc2cc(ccc2c1c(Cl)cccc1)NC(=O)C(
    /C#N)=C(\O)C; C/C(=C(\C#N)/C(=O)Nc1ccc(c
    (c1)Cl)c2ccccc2Cl)/O; C/C(O)=C(C#N)/C(=O
    )Nc1ccc(c(Cl)c1)c2ccccc2Cl    		 (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide
    21035
    CII
    DB07560
    ZINC000000248322    		 1 C17 H25 N3 O2 InChI=1S/C17H25N3O2/c1-12
    (2)15(17(22)19-14-8-10-18
    -11-9-14)20-16(21)13-6-4-
    3-5-7-13/h8-13,15H,3-7H2,
    1-2H3,(H,20,21)(H,18,19,2
    2)/t15-/m0/s1;
    VYLDPSVXLWTIAJ-HNNXBMFYSA-N    		 CC(C)C(C(=O)Nc1ccncc1)NC(=O)C2CCCCC2; CC
    (C)[C@@H](C(=O)Nc1ccncc1)NC(=O)C2CCCCC2;
    CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)Nc2ccncc
    2; O=C(Nc1ccncc1)C(NC(=O)C2CCCCC2)C(C)C;
    CC(C)[CH](NC(=O)C1CCCCC1)C(=O)Nc2ccncc2    		 N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide
    21036
    CIJ
    CHEMBL559284
    ZINC000042922561    		 1 C15 H9 Cl F N O4 InChI=1S/C15H9ClFNO4/c16-
    9-5-7(1-3-10(9)17)6-18-14
    (21)8-2-4-11(19)13(20)12(
    8)15(18)22/h1-5,19-20H,6H
    2;
    RZMMKEUISXPWCN-UHFFFAOYSA-N    		 Oc1ccc2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)c2c1
    O; Fc1ccc(cc1Cl)CN3C(=O)c2ccc(O)c(O)c2C3
    =O; c1cc(c(cc1CN2C(=O)c3ccc(c(c3C2=O)O)O
    )Cl)F    		 2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
    21037
    CIL
    CHEMBL766
    DB01597    		 2 C16 H26 N2 O5 S InChI=1S/C16H26N2O5S/c1-1
    6(2)8-10(16)13(19)18-12(1
    5(22)23)6-4-3-5-7-24-9-11
    (17)14(20)21/h6,10-11H,3-
    5,7-9,17H2,1-2H3,(H,18,19
    )(H,20,21)(H,22,23)/b12-6
    -/t10-,11?/m1/s1;
    DHSUYTOATWAVLW-MSSAFCDDSA-N    		 CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O
    )C; CC1(C[C@@H]1C(=O)N/C(=C\CCCCSCC(C(=O
    )O)N)/C(=O)O)C; O=C(N\C(=C/CCCCSCC(C(=O)
    O)N)C(=O)O)C1CC1(C)C; CC1(C)C[CH]1C(=O)N
    C(=CCCCCSCC(N)C(O)=O)C(O)=O; CC1(C)C[C@@
    H]1C(=O)N\C(=C/CCCCSCC(N)C(O)=O)C(O)=O    		 CILASTATIN
    21038
    CIN
    DB02126
    ZINC000000074762    		 2 C10 H8 O4 InChI=1S/C10H8O4/c11-9(12
    )6-3-7-1-4-8(5-2-7)10(13)
    14/h1-6H,(H,11,12)(H,13,1
    4)/b6-3+;
    HAEJSGLKJYIYTB-ZZXKWVIFSA-N    		 c1cc(ccc1\C=C\C(=O)O)C(=O)O; c1cc(ccc1C=
    CC(=O)O)C(=O)O; OC(=O)/C=C/c1ccc(cc1)C(O
    )=O; OC(=O)C=Cc1ccc(cc1)C(O)=O; O=C(O)c1
    ccc(\C=C\C(=O)O)cc1    		 4-CARBOXYCINNAMIC ACID
    21039
    CIO
    CHEMBL511115
    DB03849
    ZINC000100042108    		 4 C20 H25 N O4 InChI=1S/C20H25NO4/c1-24-
    17-7-6-15(12-18(17)25-16-
    4-2-3-5-16)20(13-21)10-8-
    14(9-11-20)19(22)23/h6-7,
    12,14,16H,2-5,8-11H2,1H3,
    (H,22,23)/t14-,20-;
    CFBUZOUXXHZCFB-OYOVHJISSA-N    		 COc1ccc(cc1OC2CCCC2)[C]3(CC[CH](CC3)C(O)
    =O)C#N; O=C(O)C3CCC(C#N)(c2cc(OC1CCCC1)c
    (OC)cc2)CC3; COc1ccc(cc1OC2CCCC2)C3(CCC(
    CC3)C(=O)O)C#N; COc1ccc(cc1OC2CCCC2)[C@]
    3(CC[C@@H](CC3)C(O)=O)C#N    		 CILOMILAST;
    CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLOHEXANECARBOXYLIC ACID
    21040
    CIP
    ZINC000005851142    		 2 C7 H13 O7 P InChI=1S/C7H13O7P/c8-3-2-
    1-15(12,13)14-7(2)6(11)5(
    10)4(3)9/h2-11H,1H2,(H,12
    ,13)/t2-,3+,4-,5+,6-,7-/m
    1/s1;
    HSPMBPCIFXNUBY-YXVPSNDASA-N    		 C1C2C(C(C(C(C2OP1(=O)O)O)O)O)O; O[C@H]1[
    C@H](O)[C@@H](O)[C@@H]2O[P@@](O)(=O)C[C@
    @H]2[C@@H]1O; O[CH]1[CH](O)[CH](O)[CH]2O
    [P](O)(=O)C[CH]2[CH]1O; C1[C@@H]2[C@@H](
    [C@H]([C@@H]([C@H]([C@@H]2O[P@]1(=O)O)O)
    O)O)O; O=P1(OC2C(C1)C(O)C(O)C(O)C2O)O    		 INOSITOL-2-METHYLENE-1,2-CYCLIC-MONOPHOSPHATE
    21041
    CIQ
    CHEMBL1231795
    ZINC000058638344    		 4 C30 H47 N5 O2 InChI=1S/C30H47N5O2/c1-22
    (2)35-17-12-24(13-18-35)3
    1-30-25-20-27(36-3)28(37-
    19-9-16-34-14-7-8-15-34)2
    1-26(25)32-29(33-30)23-10
    -5-4-6-11-23/h20-24H,4-19
    H2,1-3H3,(H,31,32,33);
    QOECJCJVIMVJGX-UHFFFAOYSA-N    		 COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN
    4CCCC4)C5CCCCC5; O(c5cc2c(nc(nc2NC1CCN(C
    (C)C)CC1)C3CCCCC3)cc5OCCCN4CCCC4)C; CC(C
    )N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)C4CCCCC4)O
    CCCN5CCCC5)OC    		 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
    21042
    CIR
    CHEMBL444814
    DB00155
    ZINC000001532614    		 21 C6 H13 N3 O3 InChI=1S/C6H13N3O3/c7-4(5
    (10)11)2-1-3-9-6(8)12/h4H
    ,1-3,7H2,(H,10,11)(H3,8,9
    ,12)/t4-/m0/s1;
    RHGKLRLOHDJJDR-BYPYZUCNSA-N    		 C(C[C@@H](C(=O)O)N)CNC(=O)N; O=C(O)C(N)C
    CCNC(=O)N; N[C@@H](CCCNC(N)=O)C(O)=O; C(
    CC(C(=O)O)N)CNC(=O)N; N[CH](CCCNC(N)=O)C
    (O)=O    		 CITRULLINE
    21043
    CIS
    DB04661
    ZINC000096006127    		 20 C48 H91 N O11 S InChI=1S/C48H91NO11S/c1-3
    -5-7-9-11-13-15-17-18-19-
    20-21-22-23-24-26-28-30-3
    2-34-36-38-44(52)49-41(42
    (51)37-35-33-31-29-27-25-
    16-14-12-10-8-6-4-2)40-58
    -48-46(54)47(60-61(55,56)
    57)45(53)43(39-50)59-48/h
    17-18,35,37,41-43,45-48,5
    0-51,53-54H,3-16,19-34,36
    ,38-40H2,1-2H3,(H,49,52)(
    H,55,56,57)/b18-17-,37-35
    +/t41-,42+,43+,45-,46+,47
    -,48+/m0/s1;
    ZZQWQNAZXFNSEP-JCOQVFCVSA-N    		 CCCCCCCCCCCCC\C=C\[C@H]([C@H](CO[C@H]1[C
    @@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O
    )O)O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)O;
    CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@
    H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O
    )[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCC
    C; O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)CCCCC
    CCCCCCCC\C=C/CCCCCCCC)C(O)/C=C/CCCCCCCCC
    CCCC)C1O)CO; CCCCCCCCCCCCCC=CC(C(COC1C(C
    (C(C(O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCC
    CCCCCCC=CCCCCCCCC)O; CCCCCCCCCCCCCC=C[CH
    ](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S
    ](O)(=O)=O)[CH]1O)NC(=O)CCCCCCCCCCCCCC=C
    CCCCCCCC    		 (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GALACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-ENAMIDE;
    (2S,3R,4E)-N-NERVONIC-1-[BETA-D-(3-SULFATE)-GALACTOPYRANOSYL]-2-AMINO-OCTADECENE-3-OL;
    CIS-TETRACOSENOYL SULFATIDE
    21044
    CIT
    CHEMBL1261
    DB04272
    ZINC000000895081    		 28 C6 H8 O7 InChI=1S/C6H8O7/c7-3(8)1-
    6(13,5(11)12)2-4(9)10/h13
    H,1-2H2,(H,7,8)(H,9,10)(H
    ,11,12);
    KRKNYBCHXYNGOX-UHFFFAOYSA-N    		 C(C(=O)O)C(CC(=O)O)(C(=O)O)O; O=C(O)CC(O
    )(C(=O)O)CC(=O)O; OC(=O)CC(O)(CC(O)=O)C(
    O)=O    		 CITRIC ACID
    21045
    CIU
    CHEMBL1231797
    DB02029
    ZINC000001003537    		 3 C13 H17 I N2 O InChI=1S/C13H17IN2O/c14-1
    0-6-8-12(9-7-10)16-13(17)
    15-11-4-2-1-3-5-11/h6-9,1
    1H,1-5H2,(H2,15,16,17);
    AQTBUVAFYDVTFD-UHFFFAOYSA-N    		 Ic1ccc(NC(=O)NC2CCCCC2)cc1; O=C(NC1CCCCC
    1)Nc2ccc(I)cc2; c1cc(ccc1NC(=O)NC2CCCCC2
    )I    		 N-CYCLOHEXYL-N'-(4-IODOPHENYL)UREA
    21046
    CIV    		 0 C17 H23 N4 O4 InChI=1S/C17H22N4O4/c18-8
    -2-1-3-13(19)16-20-14(17(
    25)21(16)10-15(23)24)9-11
    -4-6-12(22)7-5-11/h4-7,13
    H,1-3,8-10,18-19H2,(H-,22
    ,23,24)/p+1/t13-/m0/s1;
    UNAYNKWNLZGKRW-ZDUSSCGKSA-O    		 NCCCC[C@H](N)C1=[N+](CC(O)=O)C(=O)C(=N1)
    Cc2ccc(O)cc2; NCCCC[CH](N)C1=[N+](CC(O)=
    O)C(=O)C(=N1)Cc2ccc(O)cc2; NCCCCC(N)C=1N
    =C(Cc2ccc(O)cc2)C(=O)[N+]=1CC(N)=O; c1cc
    (ccc1CC2=NC(=[N+](C2=O)CC(=O)O)[C@H](CCC
    CN)N)O; c1cc(ccc1CC2=NC(=[N+](C2=O)CC(=O
    )O)C(CCCCN)N)O    		 2-[2-[(1~{S})-1,5-bis(azanyl)pentyl]-4-[(4-hydroxyphenyl)methyl]-5-oxidanylidene-imidazol-1-yl]ethanamide;
    CHROMOPHORE (LYS-TYR-GLY)
    21047
    CIW
    ZINC000066166931    		 2 C17 H12 Cl N O5 InChI=1S/C17H12ClNO5/c18-
    11-2-3-12-10(5-11)6-14(20
    )19(12)7-9-1-4-13-16(24-8
    -23-13)15(9)17(21)22/h1-5
    H,6-8H2,(H,21,22);
    ZWUIUQQUOGIKGU-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(c3C(=O)O)O
    CO4; OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)cc
    c4OCOc14; Clc1cc2c(cc1)N(C(=O)C2)Cc3ccc4
    OCOc4c3C(=O)O    		 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
    21048
    CIX
    CHEMBL114388
    ZINC000169998630    		 3 C25 H42 B N3 O6 InChI=1S/C25H42BN3O6/c1-1
    6(2)12-20(24(31)29-22(26(
    33)34)14-18(5)6)27-23(30)
    21(13-17(3)4)28-25(32)35-
    15-19-10-8-7-9-11-19/h7-1
    1,16-18,20-22,33-34H,12-1
    5H2,1-6H3,(H,27,30)(H,28,
    32)(H,29,31)/t20-,21-,22-
    /m0/s1;
    MWKOOGAFELWOCD-FKBYEOEOSA-N    		 B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)
    [C@H](CC(C)C)NC(=O)OCc1ccccc1)(O)O; B(C(
    CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(
    =O)OCc1ccccc1)(O)O; CC(C)C[CH](NC(=O)[CH
    ](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccc
    cc1)B(O)O; O=C(NC(B(O)O)CC(C)C)C(NC(=O)C
    (NC(=O)OCc1ccccc1)CC(C)C)CC(C)C; CC(C)C[
    C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C
    )C)NC(=O)OCc1ccccc1)B(O)O    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide;
    MG262
    21049
    CIY
    CHEMBL242529
    ZINC000001529491    		 11 C10 H10 O3 InChI=1S/C10H10O3/c1-13-1
    0-7-8(3-2-6-11)4-5-9(10)1
    2/h2-7,12H,1H3/b3-2+;
    DKZBBWMURDFHNE-NSCUHMNNSA-N    		 COc1cc(\C=C\C=O)ccc1O; O=C\C=C\c1cc(OC)c
    (O)cc1; COc1cc(ccc1O)/C=C/C=O; COc1cc(C=
    CC=O)ccc1O; COc1cc(ccc1O)C=CC=O    		 (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;
    Coniferaldehyde
    21050
    CIZ
    DB04734
    ZINC000003860287    		 5 C5 H6 O4 InChI=1S/C5H6O4/c1-3(5(8)
    9)2-4(6)7/h2H,1H3,(H,6,7)
    (H,8,9)/b3-2-;
    HNEGQIOMVPPMNR-IHWYPQMZSA-N    		 CC(=CC(=O)O)C(=O)O; C/C(=C/C(=O)O)/C(=O)
    O; CC(=C/C(O)=O)/C(O)=O; O=C(O)C(C)=[C@H
    ]C(O)=O; CC(=CC(O)=O)C(O)=O    		 (~{Z})-2-methylbut-2-enedioic acid;
    CITRACONATE
    21051
    CJ0    		 2 C9 H15 N5 O InChI=1S/C9H15N5O/c1-11-7
    -6-8(13-9(10)12-7)14-2-4-
    15-5-3-14/h6H,2-5H2,1H3,(
    H3,10,11,12,13);
    AXNKRMOVKAQSAE-UHFFFAOYSA-N    		 CNc1cc(nc(n1)N)N2CCOCC2; CNc1cc(nc(N)n1)
    N2CCOCC2    		 N4-methyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
    21052
    CJ1    		 0 C11 H14 N3 O8 P InChI=1S/C11H14N3O8P/c15-
    6-3-8(22-7(6)4-21-23(18,1
    9)20)14-2-1-5-9(14)12-11(
    17)13-10(5)16/h1-2,6-8,15
    H,3-4H2,(H2,18,19,20)(H2,
    12,13,16,17)/t6-,7+,8+/m0
    /s1;
    KGLSEDQJBHBOAW-XLPZGREQSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2ccc3c(
    O)nc(O)nc23; c1cn(c2c1c(nc(n2)O)O)[C@H]3
    C[C@@H]([C@H](O3)COP(=O)(O)O)O; O[C@H]1C
    [C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccc3c(O)n
    c(O)nc23; c1cn(c2c1c(nc(n2)O)O)C3CC(C(O3
    )COP(=O)(O)O)O; c3(nc2n(C1CC(C(COP(O)(=O
    )O)O1)O)ccc2c(n3)O)O    		 7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diol
    21053
    CJ2
    CHEMBL4174786    		 2 C18 H15 F3 N4 O3 InChI=1S/C18H15F3N4O3/c1-
    28-14-7-5-11(6-8-14)10-25
    -15(17(27)23-24-25)16(26)
    22-13-4-2-3-12(9-13)18(19
    ,20)21/h2-9,27H,10H2,1H3,
    (H,22,26);
    IMCLZLUHJZCWCW-UHFFFAOYSA-N    		 COc1ccc(cc1)Cn2c(c(nn2)O)C(=O)Nc3cccc(c3
    )C(F)(F)F; COc1ccc(Cn2nnc(O)c2C(=O)Nc3cc
    cc(c3)C(F)(F)F)cc1    		 3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide
    21054
    CJ3
    CHEMBL5200647
    ZINC000197402311    		 2 C8 H8 B N3 O S InChI=1S/C8H8BN3OS/c10-8(
    14)12-9(13)7-4-2-1-3-6(7)
    5-11-12/h1-5,13H,(H2,10,1
    4);
    TVUCBNKINJLIPR-UHFFFAOYSA-N    		 B2(O)c1ccccc1C=NN2C(=S)N; B1(c2ccccc2C=N
    N1C(=S)N)O; NC(=S)N1N=Cc2ccccc2B1O    		 1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide
    21055
    CJ4    		 1 C21 H27 F N8 O InChI=1S/C21H27FN8O/c1-23
    -7-5-8-28(2)21-26-12-17(2
    2)19(27-21)29-13-15(14-29
    )20(31)25-11-16-10-24-18-
    6-3-4-9-30(16)18/h3-4,6,9
    -10,12,15,23H,5,7-8,11,13
    -14H2,1-2H3,(H,25,31);
    BEIRHRPFAQSBMM-UHFFFAOYSA-N    		 CNCCCN(C)c1ncc(c(n1)N2CC(C2)C(=O)NCc3cnc
    4n3cccc4)F; CNCCCN(C)c1nc(c(cn1)F)N4CC(C
    (=O)NCc2cnc3ccccn23)C4; CNCCCN(C)c1ncc(F
    )c(n1)N2CC(C2)C(=O)NCc3cnc4ccccn34    		 1-(5-fluoro-2-{methyl[3-(methylamino)propyl]amino}pyrimidin-4-yl)-N-[(imidazo[1,2-a]pyridin-3-yl)methyl]azetidine-3-carboxamide
    21056
    CJ5
    CHEMBL4756194
    ZINC000098208745    		 1 C26 H25 F3 N8 O InChI=1S/C26H25F3N8O/c27-
    26(28,29)17-6-3-7-20(14-1
    7)33-25(38)32-19-10-8-18(
    9-11-19)31-24-30-13-12-22
    (35-24)34-23-15-21(36-37-
    23)16-4-1-2-5-16/h3,6-16H
    ,1-2,4-5H2,(H2,32,33,38)(
    H3,30,31,34,35,36,37);
    GBMIFBVLJSCVJT-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Nc3nccc(n3)N
    c4cc([nH]n4)C5CCCC5)C(F)(F)F; FC(F)(F)c1
    cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc([nH]n4)C
    5CCCC5)n3)cc2)c1    		 1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
    21057
    CJ6    		 2 C12 H20 N6 InChI=1S/C12H20N6/c1-17-4
    -6-18(7-5-17)11-8-10(14-9
    -2-3-9)15-12(13)16-11/h8-
    9H,2-7H2,1H3,(H3,13,14,15
    ,16);
    FIEMJUXXGVKTNG-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc(NC3CC3)nc(N)n2; CN1CCN(C
    C1)c2cc(nc(n2)N)NC3CC3    		 N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
    21058
    CJ7
    CHEMBL1321509
    ZINC000002436011    		 1 C17 H20 F N5 S InChI=1S/C17H20FN5S/c1-22
    -14-6-5-12(18)11-13(14)15
    -16(22)19-17(21-20-15)24-
    10-9-23-7-3-2-4-8-23/h5-6
    ,11H,2-4,7-10H2,1H3;
    PJAMRTSMBXZGCY-UHFFFAOYSA-N    		 Cn1c2ccc(cc2c3c1nc(nn3)SCCN4CCCCC4)F; Cn
    1c2ccc(F)cc2c3nnc(SCCN4CCCCC4)nc13; c1c2
    c(ccc1F)n(C)c3nc(nnc23)SCCN4CCCCC4    		 8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
    21059
    CJ8    		 1 C10 H20 N2 O4 InChI=1S/C10H20N2O4/c1-3-
    5-11-9(15)7(13)8(14)10(16
    )12-6-4-2/h7-8,13-14H,3-6
    H2,1-2H3,(H,11,15)(H,12,1
    6)/t7-,8-/m1/s1;
    GCNAACQQQUCOMO-HTQZYQBOSA-N    		 CCCNC(=O)C(C(C(=O)NCCC)O)O; CCCNC(=O)[C@
    @H]([C@H](C(=O)NCCC)O)O; CCCNC(=O)[C@H](
    O)[C@@H](O)C(=O)NCCC; CCCNC(=O)[CH](O)[C
    H](O)C(=O)NCCC    		 (2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-butanediamide
    21060
    CJ9
    CHEMBL5419782    		 2 C12 H19 N5 InChI=1S/C12H19N5/c13-12-
    15-10(14-9-4-5-9)8-11(16-
    12)17-6-2-1-3-7-17/h8-9H,
    1-7H2,(H3,13,14,15,16);
    KEJKDPAZBYTTRQ-UHFFFAOYSA-N    		 c1c(nc(nc1N2CCCCC2)N)NC3CC3; Nc1nc(NC2CC
    2)cc(n1)N3CCCCC3    		 N4-cyclopropyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    21061
    CJA
    CHEMBL1575436
    ZINC000001038456    		 45 C17 H20 N2 O S3 InChI=1S/C17H20N2OS3/c1-1
    7(2,3)12(20)9-23-16-18-7-
    10-5-6-11-8-22-15(21-4)13
    (11)14(10)19-16/h7-8H,5-6
    ,9H2,1-4H3;
    ZVUPMFXOKKTVQT-UHFFFAOYSA-N    		 CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3c12;
    CC(C)(C)C(=O)CSc1ncc2c(n1)-c3c(csc3SC)CC
    2; c3c2c(c1c(SC)scc1CC2)nc(SCC(C(C)(C)C)
    =O)n3    		 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one
    21062
    CJB
    CHEMBL1096135
    ZINC000033976689    		 2 C10 H14 N2 O7 InChI=1S/C10H14N2O7/c13-3
    -4-6(15)7(16)8(17)9(19-4)
    12-2-1-5(14)11-10(12)18/h
    1-2,4,6-9,13,15-17H,3H2,(
    H,11,14,18)/t4-,6-,7+,8-,
    9-/m1/s1;
    PBGBADORVLQASN-DDIGBBAMSA-N    		 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=CC
    (=O)NC2=O; C1=CN(C(=O)NC1=O)C2C(C(C(C(O2
    )CO)O)O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H]
    (O)[C@@H]1O)N2C=CC(=O)NC2=O; C1=CN(C(=O)
    NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2
    )CO)O)O)O; O=C1NC(=O)N(C=C1)C2OC(C(O)C(O
    )C2O)CO    		 1-beta-D-glucopyranosylpyrimidine-2,4(1H,3H)-dione;
    1-D-glucopyranosyl-uracil;
    1-beta-D-glucosylpyrimidine-2,4(1H,3H)-dione;
    1-D-glucosylpyrimidine-2,4(1H,3H)-dione;
    1-glucosylpyrimidine-2,4(1H,3H)-dione
    21063
    CJC
    CHEMBL2331826
    ZINC000095588604    		 2 C19 H19 Cl N8 O S InChI=1S/C19H19ClN8OS/c1-
    2-11-15(20)14-17(25-11)26
    -19(27-18(14)28-4-3-9(21)
    8-28)30-10-5-12-16(22-6-1
    0)23-7-13(29)24-12/h5-7,9
    H,2-4,8,21H2,1H3,(H,24,29
    )(H,25,26,27)/t9-/m1/s1;
    QARZTJJXVNQVNZ-SECBINFHSA-N    		 O=C4Nc5cc(Sc1nc3c(c(n1)N2CCC(N)C2)c(Cl)c
    (n3)CC)cnc5N=C4; CCc1c(c2c([nH]1)nc(nc2N
    3CC[C@H](C3)N)Sc4cc5c(nc4)N=CC(=O)N5)Cl;
    CCc1[nH]c2nc(Sc3cnc4N=CC(=O)Nc4c3)nc(N5
    CC[CH](N)C5)c2c1Cl; CCc1c(c2c([nH]1)nc(n
    c2N3CCC(C3)N)Sc4cc5c(nc4)N=CC(=O)N5)Cl;
    CCc1[nH]c2nc(Sc3cnc4N=CC(=O)Nc4c3)nc(N5C
    C[C@@H](N)C5)c2c1Cl    		 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)pyrido[2,3-b]pyrazin-2(1H)-one
    21064
    CJD
    CHEMBL4080228
    DB14799    		 2 C22 H24 Cl2 N2 O5 InChI=1S/C22H24Cl2N2O5/c1
    -11-6-17(29-2)15(21(27)25
    -11)8-26-5-4-13-16(23)7-1
    4(19(24)18(13)22(26)28)20
    (30-3)12-9-31-10-12/h6-7,
    12,20H,4-5,8-10H2,1-3H3,(
    H,25,27)/t20-/m1/s1;
    RXCVUHMIWHRLDF-HXUWFJFHSA-N    		 CC1=CC(=C(C(=O)N1)CN2CCc3c(cc(c(c3C2=O)C
    l)[C@@H](C4COC4)OC)Cl)OC; CO[C@H](C1COC1
    )c2cc(Cl)c3CCN(CC4=C(OC)C=C(C)NC4=O)C(=O
    )c3c2Cl; c12c(cc(c(c1C(=O)N(CC2)CC3=C(C=
    C(C)NC3=O)OC)Cl)C(C4COC4)OC)Cl; CC1=CC(=
    C(C(=O)N1)CN2CCc3c(cc(c(c3C2=O)Cl)C(C4CO
    C4)OC)Cl)OC; CO[CH](C1COC1)c2cc(Cl)c3CCN
    (CC4=C(OC)C=C(C)NC4=O)C(=O)c3c2Cl    		 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
    21065
    CJE
    ZINC000002534764    		 1 C7 H12 O3 InChI=1S/C7H12O3/c1-4-10-
    7(9)5(2)6(3)8/h5H,4H2,1-3
    H3/t5-/m1/s1;
    FNENWZWNOPCZGK-RXMQYKEDSA-N    		 CCOC(=O)C(C)C(=O)C; CCOC(=O)[C@H](C)C(=O
    )C; CCOC(=O)[C@H](C)C(C)=O; CCOC(=O)[CH]
    (C)C(C)=O    		 ethyl (2~{R})-2-methyl-3-oxidanylidene-butanoate
    21066
    CJF    		 2 C11 H17 N5 O InChI=1S/C11H17N5O/c12-11
    -14-9(13-8-1-2-8)7-10(15-
    11)16-3-5-17-6-4-16/h7-8H
    ,1-6H2,(H3,12,13,14,15);
    ODSBHVJNQBVQRW-UHFFFAOYSA-N    		 c1c(nc(nc1N2CCOCC2)N)NC3CC3; Nc1nc(NC2CC
    2)cc(n1)N3CCOCC3    		 N4-cyclopropyl-6-morpholin-4-yl-pyrimidine-2,4-diamine
    21067
    CJG
    CHEMBL3911017
    ZINC000217956943    		 2 C22 H21 Cl2 N3 O3 InChI=1S/C22H21Cl2N3O3/c1
    -10-7-11(2)25-21(28)16(10
    )9-27-6-5-14-17(23)8-15(2
    0(24)19(14)22(27)29)18-12
    (3)26-30-13(18)4/h7-8H,5-
    6,9H2,1-4H3,(H,25,28);
    PDKDOPJQPKXNCT-UHFFFAOYSA-N    		 CC1=CC(=C(CN2CCc3c(Cl)cc(c(Cl)c3C2=O)c4c
    (C)onc4C)C(=O)N1)C; Cc1c(c(on1)C)c2cc(c3
    c(c2Cl)C(=O)N(CC3)CC4=C(C=C(NC4=O)C)C)Cl
    ; c1(cc(c(c2c1CCN(C2=O)CC3=C(C=C(C)NC3=O
    )C)Cl)c4c(noc4C)C)Cl    		 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
    21068
    CJH
    CHEMBL483995
    DB07561
    ZINC000100035648    		 1 C19 H18 N2 O3 InChI=1S/C19H18N2O3/c1-3-
    24-17-6-4-5-15(11-17)14-7
    -9-16(10-8-14)21-19(23)18
    (12-20)13(2)22/h4-11,22H,
    3H2,1-2H3,(H,21,23)/b18-1
    3-;
    RPILZQUCBKIPAZ-AQTBWJFISA-N    		 CCOc1cccc(c1)c2ccc(cc2)NC(=O)C(=C(C)O)C#
    N; CCOc1cccc(c1)c2ccc(NC(=O)C(C#N)=C(C)O
    )cc2; CCOc1cccc(c1)c2ccc(NC(=O)\C(C#N)=C
    (\C)O)cc2; CCOc1cccc(c1)c2ccc(cc2)NC(=O)
    /C(=C(/C)\O)/C#N; N#C\C(=C(\O)C)C(=O)Nc2
    ccc(c1cc(OCC)ccc1)cc2    		 (2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide
    21069
    CJI    		 1 C5 H10 N2 O6 Rh2 InChI=1S/C3H3N2.C2H4O2.4H
    2O.2Rh/c1-2-5-3-4-1;1-2(3
    )4;;;;;;/h1-3H;1H3,(H,3,4
    );4*1H2;;/q-1;;;;;;2*+3/p
    -5;
    BEADRPPWUGELIN-UHFFFAOYSA-I    		 CC(=O)O[Rh](O)O.O[Rh](O)n1ccnc1; CC1=O[R
    h]([Rh](O1)(O)O)(n2ccnc2)(O)O    		 cis-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II)
    21070
    CJJ
    CHEMBL4162308    		 5 C14 H13 Cl N6 O2 S2 InChI=1S/C14H13ClN6O2S2/c
    15-8-6-17-14(10-3-4-12(24
    -10)25(16,22)23)19-13(8)1
    8-11-5-9(20-21-11)7-1-2-7
    /h3-7H,1-2H2,(H2,16,22,23
    )(H2,17,18,19,20,21);
    KRMDPWLIHGQVGZ-UHFFFAOYSA-N    		 c4(c3ncc(c(Nc1cc(nn1)C2CC2)n3)Cl)ccc(s4)
    S(=O)(=O)N; c1cc(sc1c2ncc(c(n2)Nc3cc([nH
    ]n3)C4CC4)Cl)S(=O)(=O)N; N[S](=O)(=O)c1s
    c(cc1)c2ncc(Cl)c(Nc3cc([nH]n3)C4CC4)n2    		 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide
    21071
    CJK
    CHEMBL4294703    		 2 C15 H17 N3 O4 S InChI=1S/C15H17N3O4S/c1-1
    0-2-4-11(5-3-10)9-17-15(2
    0)18-13-8-12(23(16,21)22)
    6-7-14(13)19/h2-8,19H,9H2
    ,1H3,(H2,16,21,22)(H2,17,
    18,20);
    WPPWDFYGZHFOAE-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNC(=O)Nc2cc(ccc2O)S(=O)(=O)N
    ; Cc1ccc(CNC(=O)Nc2cc(ccc2O)[S](N)(=O)=O
    )cc1    		 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
    21072
    CJL    		 1 C14 H22 N6 O InChI=1S/C14H22N6O/c15-14
    -17-12(16-10-1-2-10)7-13(
    18-14)20-5-3-19(4-6-20)11
    -8-21-9-11/h7,10-11H,1-6,
    8-9H2,(H3,15,16,17,18);
    ZGLBWQVKOMHGIB-UHFFFAOYSA-N    		 c1c(nc(nc1N2CCN(CC2)C3COC3)N)NC4CC4; Nc1
    nc(NC2CC2)cc(n1)N3CCN(CC3)C4COC4    		 N4-cyclopropyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
    21073
    CJM
    CHEMBL4649135    		 2 C22 H26 F2 N8 O InChI=1S/C22H26F2N8O/c1-2
    -31-12-26-19-20(25-11-16-
    27-15-7-6-14(23)17(24)18(
    15)28-16)29-22(30-21(19)3
    1)32-9-4-3-5-13(32)8-10-3
    3/h6-7,12-13,33H,2-5,8-11
    H2,1H3,(H,27,28)(H,25,29,
    30)/t13-/m0/s1;
    HVFVQLFPRQYJTR-ZDUSSCGKSA-N    		 CCn1cnc2c1nc(nc2NCc3[nH]c4ccc(c(c4n3)F)F
    )N5CCCC[C@H]5CCO; CCn1cnc2c1nc(nc2NCc3[n
    H]c4ccc(c(c4n3)F)F)N5CCCCC5CCO; CCn1cnc2
    c(NCc3[nH]c4ccc(F)c(F)c4n3)nc(nc12)N5CCC
    C[C@H]5CCO; CCn1cnc2c(NCc3[nH]c4ccc(F)c(
    F)c4n3)nc(nc12)N5CCCC[CH]5CCO; CCn3c2nc(
    N1CCCCC1CCO)nc(c2nc3)NCc5nc4c(c(ccc4n5)F
    )F    		 2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol
    21074
    CJN
    CHEMBL4276955    		 2 C17 H27 N5 InChI=1S/C17H27N5/c1-12(2
    )22-10-9-15-16(22)17(19-1
    1-18-15)20-13-5-7-14(8-6-
    13)21(3)4/h9-14H,5-8H2,1-
    4H3,(H,18,19,20)/t13-,14-;
    ODGACFGAGYOOJS-HDJSIYSDSA-N    		 CC(C)n1ccc2ncnc(N[C@@H]3CC[C@H](CC3)N(C)
    C)c12; CC(C)n1ccc2c1c(ncn2)NC3CCC(CC3)N(
    C)C; CC(C)n1ccc2ncnc(N[CH]3CC[CH](CC3)N(
    C)C)c12    		 ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
    21075
    CJO    		 0 C15 H21 N3 O5 InChI=1S/C15H21N3O5/c1-8(
    19)13(16)14-17-11(15(23)1
    8(14)7-12(21)22)6-9-2-4-1
    0(20)5-3-9/h2-5,8,11,13-1
    4,17,19-20H,6-7,16H2,1H3,
    (H,21,22)/t8-,11-,13+,14?
    /m1/s1;
    BZMNQTKYDIZOBE-CZVDBWHYSA-N    		 CC(C(C1NC(C(=O)N1CC(=O)O)Cc2ccc(cc2)O)N)
    O; C[C@@H](O)[C@H](N)[C@@H]1N[C@H](Cc2cc
    c(O)cc2)C(=O)N1CC(O)=O; O=C1N(CC(=O)O)C(
    NC1Cc2ccc(O)cc2)C(N)C(O)C; C[C@H]([C@@H]
    (C1N[C@@H](C(=O)N1CC(=O)O)Cc2ccc(cc2)O)N
    )O; C[CH](O)[CH](N)[CH]1N[CH](Cc2ccc(O)c
    c2)C(=O)N1CC(O)=O    		 [(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
    21076
    CJP
    ZINC000231558105    		 2 C16 H14 Cl2 N2 O2 S InChI=1S/C16H14Cl2N2O2S/c
    1-23(21,22)20-15-5-3-2-4-
    11(15)13(9-19)16(20)12-7-
    6-10(17)8-14(12)18/h2-8H,
    9,19H2,1H3;
    MTMKFBZYRGNPDF-UHFFFAOYSA-N    		 C[S](=O)(=O)n1c2ccccc2c(CN)c1c3ccc(Cl)cc
    3Cl; CS(=O)(=O)n1c2ccccc2c(c1c3ccc(cc3Cl
    )Cl)CN; Clc3ccc(c2c(c1ccccc1n2S(=O)(=O)C
    )CN)c(Cl)c3    		 1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine
    21077
    CJQ
    CHEMBL3361254    		 2 C21 H28 N4 O3 S InChI=1S/C21H28N4O3S/c22-
    17(26)11-13-1-6-16-18(13)
    19-20(23-12-24-21(19)29-1
    6)28-15-4-2-14(3-5-15)25-
    7-9-27-10-8-25/h12-15H,1-
    11H2,(H2,22,26)/t13-,14-,
    15-/m1/s1;
    VZOLINZYKOLXAC-RBSFLKMASA-N    		 c1nc(c2c3c(sc2n1)CC[C@@H]3CC(=O)N)OC4CCC
    (CC4)N5CCOCC5; NC(=O)C[CH]1CCc2sc3ncnc(O
    [CH]4CC[CH](CC4)N5CCOCC5)c3c12; c1nc(c2c
    3c(sc2n1)CCC3CC(=O)N)OC4CCC(CC4)N5CCOCC5
    ; NC(=O)C[C@H]1CCc2sc3ncnc(O[C@@H]4CC[C@
    H](CC4)N5CCOCC5)c3c12    		 2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide
    21078
    CJR    		 2 C12 H20 N6 O InChI=1S/C12H20N6O/c1-14-
    10-6-11(16-12(13)15-10)18
    -4-2-17(3-5-18)9-7-19-8-9
    /h6,9H,2-5,7-8H2,1H3,(H3,
    13,14,15,16);
    LBGCEAAVIBBBPG-UHFFFAOYSA-N    		 CNc1cc(nc(N)n1)N2CCN(CC2)C3COC3; CNc1cc(
    nc(n1)N)N2CCN(CC2)C3COC3    		 N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine
    21079
    CJT
    CHEMBL4279192    		 2 C21 H32 N6 O InChI=1S/C21H32N6O/c1-27(
    2)16-9-7-15(8-10-16)26-21
    -18-17(11-23-20(18)24-12-
    25-21)13-3-5-14(6-4-13)19
    (22)28/h11-16H,3-10H2,1-2
    H3,(H2,22,28)(H2,23,24,25
    ,26)/t13-,14-,15-,16-;
    APLFXDJBXZUPOM-BIAGXBKMSA-N    		 CN(C)[C@@H]1CC[C@H](CC1)Nc2ncnc3[nH]cc([
    C@@H]4CC[C@H](CC4)C(N)=O)c23; CN(C)[CH]1
    CC[CH](CC1)Nc2ncnc3[nH]cc([CH]4CC[CH](CC
    4)C(N)=O)c23; CN(C)C1CCC(CC1)Nc2c3c(c[nH
    ]c3ncn2)C4CCC(CC4)C(=O)N    		 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide
    21080
    CJU
    CHEMBL4565830    		 1 C10 H17 N5 InChI=1S/C10H17N5/c1-12-8
    -7-9(14-10(11)13-8)15-5-3
    -2-4-6-15/h7H,2-6H2,1H3,(
    H3,11,12,13,14);
    WOSMHMANFDUDQJ-UHFFFAOYSA-N    		 CNc1cc(nc(N)n1)N2CCCCC2; CNc1cc(nc(n1)N)
    N2CCCCC2    		 N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    21081
    CJV    		 1 C39 H53 F N6 O5 S InChI=1S/C39H53FN6O5S/c1-
    43(2)18-6-11-37(47)46-25-
    34(26-46)52(49,50)33-14-1
    2-32(13-15-33)45-23-28(24
    -45)22-44-19-16-29(17-20-
    44)39(27-41,30-7-4-8-31(4
    0)21-30)35-9-5-10-36(35)4
    2-38(48)51-3/h4,7-8,12-15
    ,21,28-29,34-36H,5-6,9-11
    ,16-20,22-26H2,1-3H3,(H,4
    2,48)/t35-,36-,39-/m0/s1;
    MXWGXHMLNFPJRF-YFTHYISFSA-N    		 O=C(NC1CCCC1C(C2CCN(CC2)CC3CN(C3)c4ccc(c
    c4)S(=O)(C5CN(C5)C(CCCN(C)C)=O)=O)(C#N)c
    6cc(F)ccc6)OC; COC(=O)N[C@H]1CCC[C@@H]1[
    C@@](C#N)(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)[
    S](=O)(=O)C5CN(C5)C(=O)CCCN(C)C)c6cccc(F
    )c6; CN(C)CCCC(=O)N1CC(C1)S(=O)(=O)c2ccc
    (cc2)N3CC(C3)CN4CCC(CC4)C(C#N)(c5cccc(c5
    )F)C6CCCC6NC(=O)OC; COC(=O)N[CH]1CCC[CH]
    1[C](C#N)(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)[
    S](=O)(=O)C5CN(C5)C(=O)CCCN(C)C)c6cccc(F
    )c6; CN(C)CCCC(=O)N1CC(C1)S(=O)(=O)c2ccc
    (cc2)N3CC(C3)CN4CCC(CC4)[C@@](C#N)(c5ccc
    c(c5)F)[C@H]6CCC[C@@H]6NC(=O)OC    		 methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate
    21082
    CJW
    CHEMBL4161353    		 1 C19 H19 N3 O7 InChI=1S/C19H19N3O7/c23-7
    -12-13(24)14(25)15(26)16(
    29-12)18-20-17(21-22-18)1
    0-3-1-9-6-11(19(27)28)4-2
    -8(9)5-10/h1-6,12-16,23-2
    6H,7H2,(H,27,28)(H,20,21,
    22)/t12-,13-,14+,15-,16-/
    m1/s1;
    NMFYLVHJQQLQJL-IBEHDNSVSA-N    		 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]
    nc(n2)c3ccc4cc(ccc4c3)C(O)=O; c1cc(cc2c1
    cc(cc2)C(=O)O)c3nc([nH]n3)C4C(C(C(C(O4)C
    O)O)O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O
    )[C@@H]1O)c2[nH]nc(n2)c3ccc4cc(ccc4c3)C(
    O)=O; c1cc(cc2c1cc(cc2)C(=O)O)c3nc([nH]n
    3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)
    O)O)O    		 6-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]naphthalene-2-carboxylic acid
    21083
    CJX
    ZINC000042888246    		 1 C18 H35 N3 O12 InChI=1S/C18H35N3O12/c19-
    2-6-8(23)10(25)12(27)17(3
    0-6)32-15-4(20)1-5(21)16(
    14(15)29)33-18-13(28)11(2
    6)9(24)7(3-22)31-18/h4-18
    ,22-29H,1-3,19-21H2/t4-,5
    +,6+,7+,8+,9+,10-,11-,12+
    ,13+,14-,15+,16-,17+,18+/
    m0/s1;
    NZCOZAMBHLSNDW-HNDNCJINSA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    [CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]2
    O)[CH](O)[CH](O)[CH]1O; C1C(C(C(C(C1N)OC
    2C(C(C(C(O2)CO)O)O)O)O)OC3C(C(C(C(O3)CN)
    O)O)O)N; NC[C@H]1O[C@H](O[C@@H]2[C@@H](N
    )C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H]
    (O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H
    ](O)[C@@H]1O; C1[C@@H]([C@H]([C@@H]([C@H
    ]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([
    C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H](
    [C@@H]([C@H](O3)CN)O)O)O)N    		 (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-bis(azanyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxane-3,4,5-triol;
    '3"-deamino-3"-hydroxykanamycin A'
    21084
    CJY
    CHEMBL2314198
    ZINC000085224006    		 2 C22 H19 N O3 InChI=1S/C22H19NO3/c24-22
    (25)21-18(17-10-3-4-12-19
    (17)23-21)11-6-14-26-20-1
    3-5-8-15-7-1-2-9-16(15)20
    /h1-5,7-10,12-13,23H,6,11
    ,14H2,(H,24,25);
    IQTBMDSOBZUIII-UHFFFAOYSA-N    		 OC(=O)c1[nH]c2ccccc2c1CCCOc3cccc4ccccc34
    ; c1cc4c(cc1)c(CCCOc3c2ccccc2ccc3)c(C(=O
    )O)n4; c1ccc2c(c1)cccc2OCCCc3c4ccccc4[nH
    ]c3C(=O)O    		 3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid
    21085
    CJZ
    CHEMBL1231799
    ZINC000035994951    		 2 C13 H9 Cl2 N O3 InChI=1S/C13H9Cl2NO3/c14-
    9-5-7(6-10(15)12(9)17)16-
    11-4-2-1-3-8(11)13(18)19/
    h1-6,16-17H,(H,18,19);
    AKTRZQGZDAYEOG-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)O)Cl;
    Clc1cc(cc(Cl)c1O)Nc2ccccc2C(=O)O; OC(=O)
    c1ccccc1Nc2cc(Cl)c(O)c(Cl)c2    		 2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid
    21086
    CK0
    ZINC000096094848    		 1 C18 H36 N4 O11 InChI=1S/C18H36N4O11/c19-
    2-6-9(24)11(26)8(22)17(30
    -6)32-15-4(20)1-5(21)16(1
    4(15)29)33-18-13(28)12(27
    )10(25)7(3-23)31-18/h4-18
    ,23-29H,1-3,19-22H2/t4-,5
    +,6+,7+,8+,9+,10+,11+,12-
    ,13+,14-,15+,16-,17+,18+/
    m0/s1;
    MOWMHIINUAQFMU-DNBVWFFRSA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    [CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]2
    O)[CH](N)[CH](O)[CH]1O; NC[C@H]1O[C@H](O
    [C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O
    [C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2
    O)[C@H](N)[C@@H](O)[C@@H]1O; C1[C@@H]([C
    @H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]
    ([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H
    ]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)
    N; C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)O)
    O)OC3C(C(C(C(O3)CN)O)O)N)N    		 (2S,3R,4S,5S,6R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;
    '3"-deamino-3"-hydroxykanamycin B'
    21087
    CK1
    DB03019    		 1 C8 H5 Cl2 N3 S InChI=1S/C8H5Cl2N3S/c9-6-
    3-4(7(10)14-6)5-1-2-12-8(
    11)13-5/h1-3H,(H2,11,12,1
    3);
    PAPYICJQRHSQGK-UHFFFAOYSA-N    		 c1cnc(nc1c2cc(sc2Cl)Cl)N; Clc2sc(Cl)cc2c
    1nc(ncc1)N; Nc1nccc(n1)c2cc(Cl)sc2Cl    		 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE;
    4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE
    21088
    CK2
    CHEMBL47302
    DB02091
    ZINC000000141286    		 4 C9 H10 N4 S InChI=1S/C9H10N4S/c1-5-8(
    14-6(2)12-5)7-3-4-11-9(10
    )13-7/h3-4H,1-2H3,(H2,10,
    11,13);
    CTFDMGIBHFQWKB-UHFFFAOYSA-N    		 n2c(c1sc(nc1C)C)ccnc2N; Cc1c(sc(n1)C)c2c
    cnc(n2)N; Cc1sc(c(C)n1)c2ccnc(N)n2    		 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE;
    4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE
    21089
    CK3
    CHEMBL1231801
    DB04101
    ZINC000017860071    		 1 C10 H11 N5 O S InChI=1S/C10H11N5OS/c1-6-
    9(17-7(2)14-6)8-3-4-11-10
    (15-8)12-5-13-16/h3-5,16H
    ,1-2H3,(H,11,12,13,15);
    OVKZTPFHUYGZBI-UHFFFAOYSA-N    		 n2c(c1sc(nc1C)C)ccnc2N/C=N\O; Cc1c(sc(n1
    )C)c2ccnc(n2)N\C=N/O; Cc1c(sc(n1)C)c2ccn
    c(n2)NC=NO; Cc1sc(c(C)n1)c2ccnc(NC=NO)n2
    ; Cc1sc(c(C)n1)c2ccnc(N\C=N/O)n2    		 N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMIDOFORMAMIDE
    21090
    CK4
    CHEMBL48109
    DB02915
    ZINC000000603047    		 3 C16 H13 F3 N4 S InChI=1S/C16H13F3N4S/c1-9
    -14(24-10(2)21-9)13-7-8-2
    0-15(23-13)22-12-5-3-11(4
    -6-12)16(17,18)19/h3-8H,1
    -2H3,(H,20,22,23);
    MEZFDQUDLQCVNX-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(cc1)Nc3nc(c2sc(nc2C)C)ccn3
    ; Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(cc3)C(F)
    (F)F; Cc1sc(c(C)n1)c2ccnc(Nc3ccc(cc3)C(F
    )(F)F)n2    		 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE;
    4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLUOROMETHYL-PHENYL)-AMINE
    21091
    CK5
    CHEMBL47527
    DB04518
    ZINC000002047391    		 1 C15 H14 N4 O S InChI=1S/C15H14N4OS/c1-9-
    14(21-10(2)17-9)13-6-7-16
    -15(19-13)18-11-4-3-5-12(
    20)8-11/h3-8,20H,1-2H3,(H
    ,16,18,19);
    JJDRRZFRTKZLFT-UHFFFAOYSA-N    		 Cc1c(sc(n1)C)c2ccnc(n2)Nc3cccc(c3)O; n2c
    (c1sc(nc1C)C)ccnc2Nc3cccc(O)c3; Cc1sc(c(
    C)n1)c2ccnc(Nc3cccc(O)c3)n2    		 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
    21092
    CK6
    CHEMBL47590
    DB04407
    ZINC000002047390    		 1 C15 H15 N5 O S InChI=1S/C15H15N5OS/c1-9-
    13(22-15(16-2)18-9)12-7-8
    -17-14(20-12)19-10-3-5-11
    (21)6-4-10/h3-8,21H,1-2H3
    ,(H,16,18)(H,17,19,20);
    OTMLAWRVLMYMDF-UHFFFAOYSA-N    		 Cc1c(sc(n1)NC)c2ccnc(n2)Nc3ccc(cc3)O; CN
    c1sc(c(C)n1)c2ccnc(Nc3ccc(O)cc3)n2; n1c(
    c(sc1NC)c2nc(ncc2)Nc3ccc(O)cc3)C    		 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
    21093
    CK7
    CHEMBL298445
    DB02833    		 5 C14 H12 N6 O2 S InChI=1S/C14H12N6O2S/c1-8
    -12(23-13(15)17-8)11-5-6-
    16-14(19-11)18-9-3-2-4-10
    (7-9)20(21)22/h2-7H,1H3,(
    H2,15,17)(H,16,18,19);
    DYTKVFHLKPDNRW-UHFFFAOYSA-N    		 Cc1nc(N)sc1c2ccnc(Nc3cccc(c3)[N+]([O-])=
    O)n2; Cc1c(sc(n1)N)c2ccnc(n2)Nc3cccc(c3)
    [N+](=O)[O-]; [O-][N+](=O)c1cccc(c1)Nc3n
    c(c2sc(nc2C)N)ccn3    		 [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE
    21094
    CK8
    CHEMBL46817
    DB07562
    ZINC000001912557    		 3 C17 H19 N5 S InChI=1S/C17H19N5S/c1-11-
    16(23-12(2)19-11)15-9-10-
    18-17(21-15)20-13-5-7-14(
    8-6-13)22(3)4/h5-10H,1-4H
    3,(H,18,20,21);
    FGGSNQOBRJVAKL-UHFFFAOYSA-N    		 Cc1c(sc(n1)C)c2ccnc(n2)Nc3ccc(cc3)N(C)C;
    CN(C)c1ccc(Nc2nccc(n2)c3sc(C)nc3C)cc1;
    n2c(c1sc(nc1C)C)ccnc2Nc3ccc(N(C)C)cc3    		 N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE
    21095
    CK9
    CHEMBL1094304
    DB04662
    ZINC000012504456    		 1 C19 H26 N6 O2 InChI=1S/C19H26N6O2/c1-4-
    14(10-26)22-19-23-17(20-9
    -13-7-5-6-8-15(13)27)16-1
    8(24-19)25(11-21-16)12(2)
    3/h5-8,11-12,14,26-27H,4,
    9-10H2,1-3H3,(H2,20,22,23
    ,24)/t14-/m1/s1;
    NDUVSANREQEDRE-CQSZACIVSA-N    		 n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc3ccccc3
    O; CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)N
    Cc3ccccc3O; CCC(CO)Nc1nc(c2c(n1)n(cn2)C(
    C)C)NCc3ccccc3O; CC[C@H](CO)Nc1nc(NCc2cc
    ccc2O)c3ncn(C(C)C)c3n1; CC[CH](CO)Nc1nc(
    NCc2ccccc2O)c3ncn(C(C)C)c3n1    		 2-{[(2-{[(1R)-1-(HYDROXYMETHYL)PROPYL]AMINO}-9-ISOPROPYL-9H-PURIN-6-YL)AMINO]METHYL}PHENOL;
    OLOMOUCINE II
    21096
    CKA
    CHEMBL311389
    ZINC000008660417    		 4 C10 H6 Cl N O3 InChI=1S/C10H6ClNO3/c11-5
    -1-2-6-7(3-5)12-8(10(14)1
    5)4-9(6)13/h1-4H,(H,12,13
    )(H,14,15);
    UAWVRVFHMOSAPU-UHFFFAOYSA-N    		 c1cc(cc2c1C(C=C(C(O)=O)N2)=O)Cl; c1cc2c(
    cc1Cl)NC(=CC2=O)C(=O)O; OC(=O)C1=CC(=O)c
    2ccc(Cl)cc2N1    		 7-Chlorokynurenic acid;
    7-CKA
    21097
    CKB
    CHEMBL1231802
    ZINC000038274401    		 2 C11 H16 N2 O7 InChI=1S/C11H16N2O7/c1-4-
    2-13(11(19)12-9(4)18)10-8
    (17)7(16)6(15)5(3-14)20-1
    0/h2,5-8,10,14-17H,3H2,1H
    3,(H,12,18,19)/t5-,6-,7+,
    8-,10-/m1/s1;
    RMXUFBPORJBBEZ-HPFNVAMJSA-N    		 CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O;
    CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](
    O)[C@H]2O)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)
    [C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)
    O)O; CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)
    [CH]2O)C(=O)NC1=O; O=C1NC(=O)N(C=C1C)C2O
    C(C(O)C(O)C2O)CO    		 1-beta-D-glucopyranosyl-5-methylpyrimidine-2,4(1H,3H)-dione;
    1-D-glucopyranosyl-thymine;
    1-beta-D-glucosyl-5-methylpyrimidine-2,4(1H,3H)-dione;
    1-D-glucosyl-5-methylpyrimidine-2,4(1H,3H)-dione;
    1-glucosyl-5-methylpyrimidine-2,4(1H,3H)-dione
    21098
    CKC    		 1 C7 H16 N2 O InChI=1S/C7H16N2O/c1-6(10
    )7(9)4-2-3-5-8/h7H,2-5,8-
    9H2,1H3/t7-/m0/s1;
    FADKJNSSIWTVAI-ZETCQYMHSA-N    		 O=C(C)C(N)CCCCN; CC(=O)C(CCCCN)N; CC(=O)
    [C@H](CCCCN)N; CC(=O)[CH](N)CCCCN; CC(=O
    )[C@@H](N)CCCCN    		 (3S)-3,7-diaminoheptan-2-one
    21099
    CKD
    CHEMBL4163713    		 2 C33 H32 F3 N3 O3 S InChI=1S/C33H32F3N3O3S/c3
    4-25-13-9-23(10-14-25)30(
    24-11-15-26(35)16-12-24)2
    1-33(40)38-32-8-4-7-31(36
    )29(32)18-17-27-22-37-19-
    20-39(27)43(41,42)28-5-2-
    1-3-6-28/h1-16,27,30,37H,
    17-22H2,(H,38,40)/t27-/m0
    /s1;
    QQUFYXWRXCEMDE-MHZLTWQESA-N    		 C1(N(CCNC1)S(c2ccccc2)(=O)=O)CCc3c(cccc3
    NC(=O)CC(c4ccc(cc4)F)c5ccc(F)cc5)F; c1cc
    c(cc1)S(=O)(=O)N2CCNC[C@@H]2CCc3c(cccc3F
    )NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F; Fc1cc
    c(cc1)C(CC(=O)Nc2cccc(F)c2CC[CH]3CNCCN3[
    S](=O)(=O)c4ccccc4)c5ccc(F)cc5; c1ccc(cc
    1)S(=O)(=O)N2CCNCC2CCc3c(cccc3F)NC(=O)CC
    (c4ccc(cc4)F)c5ccc(cc5)F; Fc1ccc(cc1)C(C
    C(=O)Nc2cccc(F)c2CC[C@H]3CNCCN3[S](=O)(=
    O)c4ccccc4)c5ccc(F)cc5    		 (S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
    21100
    CKE
    DB07563
    ZINC000016052509    		 1 C25 H34 N6 InChI=1S/C25H34N6/c1-29-1
    1-13-30(14-12-29)21-9-7-1
    9(8-10-21)15-23-16-20-18-
    27-24(17-26)28-25(20)31(2
    3)22-5-3-2-4-6-22/h7-10,1
    6,18,22H,2-6,11-15,17,26H
    2,1H3;
    GCJSOJRPNOWSEH-UHFFFAOYSA-N    		 n1cc2cc(n(c2nc1CN)C3CCCCC3)Cc4ccc(cc4)N5
    CCN(C)CC5; CN1CCN(CC1)c2ccc(cc2)Cc3cc4cn
    c(nc4n3C5CCCCC5)CN; CN1CCN(CC1)c2ccc(Cc3
    cc4cnc(CN)nc4n3C5CCCCC5)cc2    		 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine
    21101
    CKF    		 2 C19 H20 N2 O6 S2 InChI=1S/C19H20N2O6S2/c1-
    20-19(22)17-10-9-14(13-5-
    2-3-6-13)11-18(17)21-28(2
    3,24)15-7-4-8-16(12-15)29
    (25,26)27/h4-5,7-12,21H,2
    -3,6H2,1H3,(H,20,22)(H,25
    ,26,27);
    SVYGDMRPUQQJMH-UHFFFAOYSA-N    		 CNC(=O)c1ccc(cc1NS(=O)(=O)c2cccc(c2)S(=O
    )(=O)O)C3=CCCC3; CNC(=O)c1ccc(cc1N[S](=O
    )(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3    		 3-[[5-(cyclopenten-1-yl)-2-(methylcarbamoyl)phenyl]sulfamoyl]benzenesulfonic acid
    21102
    CKG
    ZINC000058660898    		 1 C22 H25 N7 O InChI=1S/C22H25N7O/c23-21
    (30)19-17-7-6-15-12-25-22
    (26-16-4-2-1-3-5-16)27-18
    (15)20(17)29(28-19)13-14-
    8-10-24-11-9-14/h2-5,12,1
    4,24H,1,6-11,13H2,(H2,23,
    30);
    NJZDNEMNAJYOMW-UHFFFAOYSA-N    		 NC(=O)c1nn(CC2CCNCC2)c3c1CCc4cnc(N=C5C=C
    CC=C5)nc34; O=C(N)c4nn(c3c2nc(/N=C1\C=CC
    C=C1)ncc2CCc34)CC5CCNCC5; c1c2c(nc(n1)N=
    C3C=CCC=C3)-c4c(c(nn4CC5CCNCC5)C(=O)N)CC
    2    		 8-(CYCLOHEXA-2,5-DIEN-1-YLIDENEAMINO)-1-(PIPERIDIN-4-YLMETHYL)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
    21103
    CKH
    ZINC000000140482    		 2 C18 H17 F N2 O InChI=1S/C18H17FN2O/c1-12
    -13(14-6-3-5-9-17(14)21-1
    2)10-11-20-18(22)15-7-2-4
    -8-16(15)19/h2-9,21H,10-1
    1H2,1H3,(H,20,22);
    UXRKUKRXVWJFER-UHFFFAOYSA-N    		 Fc1ccccc1C(=O)NCCc3c2ccccc2nc3C; Cc1c(c2
    ccccc2[nH]1)CCNC(=O)c3ccccc3F; Cc1[nH]c2
    ccccc2c1CCNC(=O)c3ccccc3F    		 2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
    21104
    CKI
    CHEMBL489157
    DB03693
    ZINC000006415144    		 5 C11 H12 Cl N3 O2 S InChI=1S/C11H12ClN3O2S/c1
    2-10-1-2-11(18(16,17)15-6
    -4-13)9-7-14-5-3-8(9)10/h
    1-3,5,7,15H,4,6,13H2;
    OGKYMFFYOWUTKV-UHFFFAOYSA-N    		 O=S(=O)(c1c2c(c(Cl)cc1)ccnc2)NCCN; c1cc(
    c2ccncc2c1S(=O)(=O)NCCN)Cl; NCCN[S](=O)(
    =O)c1ccc(Cl)c2ccncc12    		 N-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE
    21105
    CKJ
    CHEMBL2036808    		 2 C22 H29 F N6 InChI=1S/C22H29FN6/c1-2-3
    -12-25-22-26-13-19-20(16-
    6-8-17(23)9-7-16)28-29(21
    (19)27-22)14-15-4-10-18(2
    4)11-5-15/h6-9,13,15,18H,
    2-5,10-12,14,24H2,1H3,(H,
    25,26,27)/t15-,18-;
    OGEBRHQLRGFBNV-RZDIXWSQSA-N    		 CCCCNc1ncc2c(n1)n(C[C@@H]3CC[C@@H](N)CC3
    )nc2c4ccc(F)cc4; Fc4ccc(c2nn(c1nc(ncc12)
    NCCCC)CC3CCC(N)CC3)cc4; CCCCNc1ncc2c(nn(
    c2n1)CC3CCC(CC3)N)c4ccc(cc4)F; CCCCNc1nc
    c2c(n1)n(C[CH]3CC[CH](N)CC3)nc2c4ccc(F)c
    c4    		 1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
    21106
    CKK
    CHEMBL253881
    ZINC000024970265    		 1 C27 H27 F2 N7 O3 InChI=1S/C27H27F2N7O3/c28
    -19-3-1-17(2-4-19)13-24(3
    7)34-27(38)33-21-5-6-23(2
    2(29)14-21)39-26-25-18(7-
    12-36(25)32-16-31-26)15-3
    5-10-8-20(30)9-11-35/h1-7
    ,12,14,16,20H,8-11,13,15,
    30H2,(H2,33,34,37,38);
    YQQFRBUHZZNTGY-UHFFFAOYSA-N    		 NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=
    O)Cc5ccc(F)cc5)cc4F)c23; Fc1ccc(cc1)CC(=
    O)NC(=O)Nc5ccc(Oc4ncnn2c4c(cc2)CN3CCC(N)
    CC3)c(F)c5; c1cc(ccc1CC(=O)NC(=O)Nc2ccc(
    c(c2)F)Oc3c4c(ccn4ncn3)CN5CCC(CC5)N)F    		 N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide
    21107
    CKL    		 6 C19 H21 N9 O5 S InChI=1S/C19H21N9O5S/c1-3
    2-14-16(23-9-24-18(14)33-
    2)28-34(30,31)12-5-3-10(4
    -6-12)21-7-11-8-22-15-13(
    25-11)17(29)27-19(20)26-1
    5/h3-6,9,21H,7-8H2,1-2H3,
    (H,23,24,28)(H4,20,22,26,
    27,29);
    YQBRQWRFWGQPMG-UHFFFAOYSA-N    		 COc1ncnc(N[S](=O)(=O)c2ccc(NCC3=NC4=C(NC
    3)N=C(N)NC4=O)cc2)c1OC; COc1c(ncnc1OC)NS
    (=O)(=O)c2ccc(cc2)NCC3=NC4=C(NC3)N=C(NC4
    =O)N    		 4-[(2-azanyl-4-oxidanylidene-7,8-dihydro-3~{H}-pteridin-6-yl)methylamino]-~{N}-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
    21108
    CKM
    CHEMBL4162627    		 4 C34 H34 F3 N3 O3 S InChI=1S/C34H34F3N3O3S/c1
    -23-21-38-22-28(40(23)44(
    42,43)29-6-3-2-4-7-29)18-
    19-30-32(37)8-5-9-33(30)3
    9-34(41)20-31(24-10-14-26
    (35)15-11-24)25-12-16-27(
    36)17-13-25/h2-17,23,28,3
    1,38H,18-22H2,1H3,(H,39,4
    1)/t23-,28+/m1/s1;
    PKXSVHQEPFONSZ-LXFBAYGMSA-N    		 C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)
    cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F; C
    [CH]1CNC[CH](CCc2c(F)cccc2NC(=O)CC(c3ccc
    (F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5
    ; CC1CNCC(N1S(=O)(=O)c2ccccc2)CCc3c(cccc
    3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F; C[C
    @@H]1CNC[C@@H](N1S(=O)(=O)c2ccccc2)CCc3c
    (cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
    ; C[C@@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)CC
    (c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5
    ccccc5    		 N-(3-fluoro-2-{2-[(2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
    21109
    CKN
    CHEMBL4293607    		 2 C22 H33 N7 O2 InChI=1S/C22H33N7O2/c1-15
    (13-20(23)31)19-7-8-29-21
    (19)22(24-14-25-29)26-17-
    3-5-18(6-4-17)28-11-9-27(
    10-12-28)16(2)30/h7-8,14-
    15,17-18H,3-6,9-13H2,1-2H
    3,(H2,23,31)(H,24,25,26)/
    t15-,17-,18-/m1/s1;
    RGHNWSCEPVZMFH-KBAYOESNSA-N    		 C[C@H](CC(N)=O)c1ccn2ncnc(N[C@@H]3CC[C@H
    ](CC3)N4CCN(CC4)C(C)=O)c12; C[C@H](CC(=O
    )N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C
    (=O)C; CC(CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(
    CC3)N4CCN(CC4)C(=O)C; C[CH](CC(N)=O)c1cc
    n2ncnc(N[CH]3CC[CH](CC3)N4CCN(CC4)C(C)=O
    )c12    		 (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
    21110
    CKO
    CHEMBL4521381    		 1 C32 H31 N5 O3 InChI=1S/C32H31N5O3/c1-37
    (2)18-10-17-27(39)35-25-1
    6-9-15-24(19-25)28-29-31(
    36-26(20-38)22-11-5-3-6-1
    2-22)33-21-34-32(29)40-30
    (28)23-13-7-4-8-14-23/h3-
    17,19,21,26,38H,18,20H2,1
    -2H3,(H,35,39)(H,33,34,36
    )/b17-10+/t26-/m1/s1;
    NQAMTZUVRFRJCZ-VMMYIZNOSA-N    		 CN(C)CC=CC(=O)Nc1cccc(c1)c2c3c(ncnc3oc2c
    4ccccc4)NC(CO)c5ccccc5; CN(C)CC=CC(=O)Nc
    1cccc(c1)c2c(oc3ncnc(N[CH](CO)c4ccccc4)c
    23)c5ccccc5; CN(C)C/C=C/C(=O)Nc1cccc(c1)
    c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc
    5; CN(C)C\C=C\C(=O)Nc1cccc(c1)c2c(oc3ncn
    c(N[C@H](CO)c4ccccc4)c23)c5ccccc5    		 E-4-(dimethylamino)-N-[3-[4-[[(1S)-2-oxidanyl-1-phenyl-ethyl]amino]-6-phenyl-furo[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
    21111
    CKP
    DB04663
    ZINC000012504457    		 12 C6 H11 O10 P InChI=1S/C6H11O10P/c7-3-2
    (1-15-17(12,13)14)16-6(11
    ,4(3)8)5(9)10/h2-4,7-8,11
    H,1H2,(H,9,10)(H2,12,13,1
    4)/t2-,3-,4-,6-/m1/s1;
    LXQWHMQOSMCJIZ-ZGEUXELVSA-N    		 O[C@H]1[C@@H](O)[C@@](O)(O[C@@H]1CO[P](O
    )(O)=O)C(O)=O; O[CH]1[CH](O)[C](O)(O[CH]
    1CO[P](O)(O)=O)C(O)=O; C(C1C(C(C(O1)(C(=
    O)O)O)O)O)OP(=O)(O)O; C([C@@H]1[C@H]([C@
    H]([C@@](O1)(C(=O)O)O)O)O)OP(=O)(O)O    		 6-O-phosphono-beta-D-psicofuranosonic acid;
    (2R,3R,4S,5R)-2,3,4-TRIHYDROXY-5-[(PHOSPHONATOOXY)METHYL]TETRAHYDROFURAN-2-CARBOXYLIC ACID;
    2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM;
    6-O-phosphono-beta-D-psicosonic acid;
    6-O-phosphono-D-psicosonic acid;
    6-O-phosphono-psicosonic acid
    21112
    CKQ
    CHEMBL4172670    		 1 C21 H21 N3 O7 InChI=1S/C21H21N3O7/c25-9
    -14-15(26)16(27)17(28)18(
    31-14)20-22-19(23-24-20)1
    2-5-1-10(2-6-12)11-3-7-13
    (8-4-11)21(29)30/h1-8,14-
    18,25-28H,9H2,(H,29,30)(H
    ,22,23,24)/t14-,15-,16+,1
    7-,18-/m1/s1;
    UQZVJUDMJCTDEV-UYTYNIKBSA-N    		 c1cc(ccc1c2ccc(cc2)C(=O)O)c3[nH]c(nn3)[C
    @H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)
    O; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[
    nH]c(nn2)c3ccc(cc3)c4ccc(cc4)C(O)=O; c1c
    c(ccc1c2ccc(cc2)C(=O)O)c3[nH]c(nn3)C4C(C
    (C(C(O4)CO)O)O)O; OC[C@H]1O[C@H]([C@H](O
    )[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3
    )c4ccc(cc4)C(O)=O    		 4-[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]phenyl]benzoic acid
    21113
    CKR
    CHEMBL1231806
    DB07564
    ZINC000039054426    		 4 C15 H19 N7 O2 InChI=1S/C15H19N7O2/c16-1
    4-18-10-8-12-11(7-9(10)13
    (23)21-14)19-15(20-12)17-
    1-2-22-3-5-24-6-4-22/h7-8
    H,1-6H2,(H2,17,19,20)(H3,
    16,18,21,23);
    JUHXOBNFTFUPKQ-UHFFFAOYSA-N    		 O=C2NC(=Nc1cc3nc(nc3cc12)NCCN4CCOCC4)N;
    c1c2c(cc3c1nc([nH]3)NCCN4CCOCC4)N=C(NC2=
    O)N; NC1=Nc2cc3[nH]c(NCCN4CCOCC4)nc3cc2C
    (=O)N1    		 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
    6-Amino-2-[(2-morpholin-4-ylethyl)amino]-8-oxo-7,8-dihydro-1H-imidazo[4,5-G]quinazolin
    21114
    CKS
    CHEMBL4159254    		 2 C34 H34 F3 N3 O3 S InChI=1S/C34H34F3N3O3S/c1
    -23-22-40(44(42,43)29-6-3
    -2-4-7-29)28(21-38-23)18-
    19-30-32(37)8-5-9-33(30)3
    9-34(41)20-31(24-10-14-26
    (35)15-11-24)25-12-16-27(
    36)17-13-25/h2-17,23,28,3
    1,38H,18-22H2,1H3,(H,39,4
    1)/t23-,28+/m1/s1;
    WYXLVNGAPMCPRL-LXFBAYGMSA-N    		 C[C@@H]1CN([C@H](CN1)CCc2c(cccc2F)NC(=O)
    CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5cc
    ccc5; C[CH]1CN([CH](CCc2c(F)cccc2NC(=O)C
    C(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O
    )c5ccccc5; CC1CN(C(CN1)CCc2c(cccc2F)NC(=
    O)CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5
    ccccc5; C[C@@H]1CN([C@@H](CCc2c(F)cccc2N
    C(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](
    =O)(=O)c5ccccc5; C1(N(CC(C)NC1)S(c2ccccc
    2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4
    )F)c5ccc(cc5)F    		 N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
    21115
    CKT    		 1 C11 H15 N2 O7 P S InChI=1S/C11H15N2O7PS/c1-
    6-10(14)8(3-13-9(5-22)11(
    15)16)7(2-12-6)4-20-21(17
    ,18)19/h2,14,22H,3-5H2,1H
    3,(H,15,16)(H2,17,18,19)/
    b13-9+;
    KPYIACOPTFGBII-UKTHLTGXSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CS)C(=O)O)
    O; Cc1ncc(CO[P](O)(O)=O)c(CN=C(CS)C(O)=O
    )c1O; Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CS
    )/C(=O)O)O; Cc1c(c(c(cn1)COP(O)(=O)O)C\N
    =C(\C(O)=O)CS)O    		 Cys-ketimine;
    (2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-sulfanylpropanoic acid
    21116
    CKU
    CHEMBL4441158    		 2 C9 H17 N O4 InChI=1S/C9H17NO4/c1-2-3-
    10-4-6(9(13)14)8(12)7(11)
    5-10/h6-8,11-12H,2-5H2,1H
    3,(H,13,14)/t6-,7+,8+/m0/
    s1;
    RNWXBQBXRPVHBZ-XLPZGREQSA-N    		 CCCN1C[C@@H]([C@H]([C@@H](C1)O)O)C(=O)O;
    CCCN1CC(C(C(C1)O)O)C(=O)O; CCCN1C[CH](O
    )[CH](O)[CH](C1)C(O)=O; CCCN1C[C@@H](O)[
    C@H](O)[C@H](C1)C(O)=O    		 (3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-1-propyl-piperidine-3-carboxylic acid
    21117
    CKV
    CHEMBL4170561    		 2 C34 H34 F3 N3 O3 S InChI=1S/C34H34F3N3O3S/c1
    -23-22-40(44(42,43)29-6-3
    -2-4-7-29)28(21-38-23)18-
    19-30-32(37)8-5-9-33(30)3
    9-34(41)20-31(24-10-14-26
    (35)15-11-24)25-12-16-27(
    36)17-13-25/h2-17,23,28,3
    1,38H,18-22H2,1H3,(H,39,4
    1)/t23-,28-/m0/s1;
    WYXLVNGAPMCPRL-FIPFOOKPSA-N    		 C[C@H]1CN([C@H](CN1)CCc2c(cccc2F)NC(=O)C
    C(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5ccc
    cc5; C[CH]1CN([CH](CCc2c(F)cccc2NC(=O)CC
    (c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)
    c5ccccc5; CC1CN(C(CN1)CCc2c(cccc2F)NC(=O
    )CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5c
    cccc5; C1(CNC(CN1S(c2ccccc2)(=O)=O)C)CCc
    3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5
    )F; C[C@H]1CN([C@@H](CCc2c(F)cccc2NC(=O)
    CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=
    O)c5ccccc5    		 N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
    21118
    CKW
    CHEMBL4176460    		 1 C20 H21 N3 O5 InChI=1S/C20H21N3O5/c24-1
    0-14-15(25)16(26)17(27)18
    (28-14)20-21-19(22-23-20)
    13-8-6-12(7-9-13)11-4-2-1
    -3-5-11/h1-9,14-18,24-27H
    ,10H2,(H,21,22,23)/t14-,1
    5-,16+,17-,18-/m1/s1;
    NIARDQNUDKGRGO-UYTYNIKBSA-N    		 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]
    c(nn2)c3ccc(cc3)c4ccccc4; c1ccc(cc1)c2cc
    c(cc2)c3[nH]c(nn3)C4C(C(C(C(O4)CO)O)O)O;
    c1ccc(cc1)c2ccc(cc2)c3[nH]c(nn3)[C@H]4[
    C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O; OC
    [C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c
    2[nH]c(nn2)c3ccc(cc3)c4ccccc4    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-phenylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
    21119
    CKX
    CHEMBL4451253    		 8 C9 H17 N O4 InChI=1S/C9H17NO4/c1-2-3-
    5-7(9(13)14)8(12)6(11)4-1
    0-5/h5-8,10-12H,2-4H2,1H3
    ,(H,13,14)/t5-,6+,7-,8-/m
    0/s1;
    FBBVTGIVZAYALR-YWIQKCBGSA-N    		 CCCC1C(C(C(CN1)O)O)C(=O)O; CCC[CH]1NC[CH
    ](O)[CH](O)[CH]1C(O)=O; CCC[C@@H]1NC[C@@
    H](O)[C@H](O)[C@H]1C(O)=O; CCC[C@H]1[C@@
    H]([C@H]([C@@H](CN1)O)O)C(=O)O    		 (2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid
    21120
    CKY
    CHEMBL4173997    		 4 C34 H34 F3 N3 O3 S InChI=1S/C34H34F3N3O3S/c1
    -23-21-38-22-28(40(23)44(
    42,43)29-6-3-2-4-7-29)18-
    19-30-32(37)8-5-9-33(30)3
    9-34(41)20-31(24-10-14-26
    (35)15-11-24)25-12-16-27(
    36)17-13-25/h2-17,23,28,3
    1,38H,18-22H2,1H3,(H,39,4
    1)/t23-,28-/m0/s1;
    PKXSVHQEPFONSZ-FIPFOOKPSA-N    		 C1(N(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)
    cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F; C
    [CH]1CNC[CH](CCc2c(F)cccc2NC(=O)CC(c3ccc
    (F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5
    ; C[C@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)CC(
    c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5c
    cccc5; CC1CNCC(N1S(=O)(=O)c2ccccc2)CCc3c
    (cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
    ; C[C@H]1CNC[C@@H](N1S(=O)(=O)c2ccccc2)C
    Cc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(c
    c5)F    		 N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
    21121
    CKZ
    CHEMBL4169281    		 1 C21 H21 N3 O5 InChI=1S/C21H21N3O5/c25-9
    -15-16(26)17(27)18(28)19(
    29-15)21-22-20(23-24-21)1
    1-5-6-14-12(8-11)7-10-3-1
    -2-4-13(10)14/h1-6,8,15-1
    9,25-28H,7,9H2,(H,22,23,2
    4)/t15-,16-,17+,18-,19-/m
    1/s1;
    TZDHXEVIRUMISB-UJWQCDCRSA-N    		 c1ccc-2c(c1)Cc3c2ccc(c3)c4[nH]c(nn4)C5C(
    C(C(C(O5)CO)O)O)O; OC[CH]1O[CH]([CH](O)[
    CH](O)[CH]1O)c2[nH]c(nn2)c3ccc4c(Cc5cccc
    c45)c3; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)
    [C@@H]1O)c2[nH]c(nn2)c3ccc4c(Cc5ccccc45)
    c3; c1ccc-2c(c1)Cc3c2ccc(c3)c4[nH]c(nn4)
    [C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)
    O)O    		 (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(9~{H}-fluoren-2-yl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
    21122
    CL
    DB14547    		 819 Cl InChI=1S/ClH/h1H/p-1;
    VEXZGXHMUGYJMC-UHFFFAOYSA-M    		 [Cl-] CHLORIDE ION
    21123
    CL0    		 242 C55 H72 Mg N4 O5 InChI=1S/C55H73N4O5.Mg/c1
    -13-39-35(8)42-28-44-37(1
    0)41(24-25-48(60)64-27-26
    -34(7)23-17-22-33(6)21-16
    -20-32(5)19-15-18-31(3)4)
    52(58-44)50-51(55(62)63-1
    2)54(61)49-38(11)45(59-53
    (49)50)30-47-40(14-2)36(9
    )43(57-47)29-46(39)56-42;
    /h13,26,28-33,37,41,51H,1
    ,14-25,27H2,2-12H3,(H-,56
    ,57,58,59,61);/q-1;+4/p-1
    /b34-26+;/t32-,33-,37+,41
    +,51+;/m1./s1;
    VIQFHHZSLDFWDU-DVXFRRMCSA-M    		 CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8
    c(c9[n+]6c(c4)C(C9CCC(=O)OC/C=C(\C)/CCC[
    C@H](C)CCC[C@H](C)CCCC(C)C)C)[C@@H](C(=O
    )c8c7C)C(=O)OC)C)C=C)C; CCC1=C(C)C2=Cc3n
    4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH
    ](C)CCC[CH](C)CCCC(C)C)C6=[N+]5[Mg]47[N]
    8C(=CC1=[N+]27)C(=C9C(=O)[CH](C(=O)OC)C6
    =C89)C)c(C)c3C=C; CCC1=C(c2cc3c(c(c4n3[M
    g]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(
    =O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(C(
    =O)c8c7C)C(=O)OC)C)C=C)C; CCC1=C(C)C2=Cc
    3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C
    )CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N@@+
    ]5[Mg]47[N@]8C(=CC1=[N@@+]27)C(=C9C(=O)[
    C@@H](C(=O)OC)C6=C89)C)c(C)c3C=C    		 CHLOROPHYLL A ISOMER
    21124
    CL1    		 0 C55 H72 Mg N4 O5 InChI=1S/C55H73N4O5.Mg/c1
    -13-39-35(8)42-28-44-37(1
    0)41(24-25-48(60)64-27-26
    -34(7)23-17-22-33(6)21-16
    -20-32(5)19-15-18-31(3)4)
    52(58-44)50-51(55(62)63-1
    2)54(61)49-38(11)45(59-53
    (49)50)30-47-40(14-2)36(9
    )43(57-47)29-46(39)56-42;
    /h13,26,28-33,37,41,51H,1
    ,14-25,27H2,2-12H3,(H-,56
    ,57,58,59,61);/q-1;+4/p-1
    /b34-26+;/t32-,33-,37+,41
    +,51-;/m1./s1;
    VIQFHHZSLDFWDU-AENOIHSZSA-M    		 CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CC
    C(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCC
    C(C)C)C6=[N@@+]5[Mg]47[N@]8C(=CC1=[N@@+]
    27)C(=C9C(=O)[C@H](C(=O)OC)C6=C89)C)c(C)
    c3C=C; CCC1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH
    ](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCC
    C(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(
    =C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C;
    CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c
    8c(c9[n+]6c(c4)C(C9CCC(=O)OCC=C(C)CCCC(C
    )CCCC(C)CCCC(C)C)C)C(C(=O)c8c7C)C(=O)OC)
    C)C=C)C; CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2
    c1cc7n5c8c(c9[n+]6c(c4)[C@H]([C@@H]9CCC(
    =O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC
    (C)C)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C    		 ALPHA CHLOROPHYLL A
    21125
    CL2    		 0 C55 H72 Mg N4 O5 InChI=1S/C55H73N4O5.Mg/c1
    -13-39-35(8)42-28-44-37(1
    0)41(24-25-48(60)64-27-26
    -34(7)23-17-22-33(6)21-16
    -20-32(5)19-15-18-31(3)4)
    52(58-44)50-51(55(62)63-1
    2)54(61)49-38(11)45(59-53
    (49)50)30-47-40(14-2)36(9
    )43(57-47)29-46(39)56-42;
    /h13,26,28-33,37,41,51H,1
    ,14-25,27H2,2-12H3,(H-,56
    ,57,58,59,61);/q-1;+4/p-1
    /b34-26+;/t32-,33-,37+,41
    +,51-;/m1./s1;
    VIQFHHZSLDFWDU-AENOIHSZSA-M    		 CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CC
    C(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCC
    C(C)C)C6=[N@@+]5[Mg]47[N@]8C(=CC1=[N@@+]
    27)C(=C9C(=O)[C@H](C(=O)OC)C6=C89)C)c(C)
    c3C=C; CCC1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH
    ](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCC
    C(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(
    =C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C;
    CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c
    8c(c9[n+]6c(c4)C(C9CCC(=O)OCC=C(C)CCCC(C
    )CCCC(C)CCCC(C)C)C)C(C(=O)c8c7C)C(=O)OC)
    C)C=C)C; CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2
    c1cc7n5c8c(c9[n+]6c(c4)[C@H]([C@@H]9CCC(
    =O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC
    (C)C)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C    		 BETA CHLOROPHYLL A
    21126
    CL3
    CHEMBL369180
    DB04154
    ZINC000012504169    		 1 C20 H17 N5 O InChI=1S/C20H17N5O/c1-14(
    26)24(2)17-10-6-9-16(13-1
    7)20-22-21-19-12-11-18(23
    -25(19)20)15-7-4-3-5-8-15
    /h3-13H,1-2H3;
    ALBWBHNFOJJMCV-UHFFFAOYSA-N    		 CN(C(C)=O)c1cccc(c1)c2nnc3ccc(nn23)c4ccc
    cc4; O=C(N(c4cccc(c2nnc1ccc(nn12)c3ccccc
    3)c4)C)C; CC(=O)N(C)c1cccc(c1)c2nnc3n2nc
    (cc3)c4ccccc4    		 N-METHYL-N-[3-(6-PHENYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-3-YL)PHENYL]ACETAMIDE
    21127
    CL4
    DB03907
    ZINC000034828673    		 1 C19 H19 N7 O8 InChI=1S/C19H19N7O8/c20-1
    6-12-17(23-6-22-16)25(7-2
    4-12)19-15(30)14(29)11(34
    -19)2-1-3-21-18(31)9-4-8(
    26(32)33)5-10(27)13(9)28/
    h1-2,4-7,11,14-15,19,27-3
    0H,3H2,(H,21,31)(H2,20,22
    ,23)/b2-1+/t11-,14-,15-,1
    9-/m1/s1;
    UHHBFOLQOQSPLU-WGRQDFERSA-N    		 c1c(cc(c(c1C(=O)NCC=CC2C(C(C(O2)n3cnc4c3
    ncnc4N)O)O)O)O)[N+](=O)[O-]; c1c(cc(c(c1
    C(=O)NC\C=C\[C@@H]2[C@H]([C@H]([C@@H](O2
    )n3cnc4c3ncnc4N)O)O)O)O)[N+](=O)[O-]; Nc
    1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(
    cc(O)c4O)[N+]([O-])=O)[CH](O)[CH]3O; [O-
    ][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C4O
    C(n3cnc2c(ncnc23)N)C(O)C4O; Nc1ncnc2n(cn
    c12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)
    c4O)[N+]([O-])=O)[C@@H](O)[C@H]3O    		 N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YL]-ALLYL}-2,3-DIHYDROXY-5-NITRO-BENZAMIDE
    21128
    CL5
    ZINC000016052187    		 1 C5 H9 N O3 InChI=1S/C5H9NO3/c7-3-1-2
    -6-4-5(8)9/h3,6H,1-2,4H2,
    (H,8,9);
    KCNYJRBIWGISEE-UHFFFAOYSA-N    		 C(CNCC(=O)O)C=O; OC(=O)CNCCC=O; O=CCCNCC
    (=O)O    		 N-(3-OXOPROPYL)GLYCINE;
    FRAGMENT OF CLAVULANIC ACID
    21129
    CL6
    CHEMBL104
    DB00257
    ZINC000003807804    		 43 C22 H17 Cl N2 InChI=1S/C22H17ClN2/c23-2
    1-14-8-7-13-20(21)22(25-1
    6-15-24-17-25,18-9-3-1-4-
    10-18)19-11-5-2-6-12-19/h
    1-17H;
    VNFPBHJOKIVQEB-UHFFFAOYSA-N    		 c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4
    ; Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4
    ; Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4    		 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE;
    CLOTRIMAZOLE
    21130
    CL7    		 1108 C54 H70 Mg N4 O6 InChI=1S/C54H72N4O6.Mg/c1
    -12-38-34(7)42-27-46-40(2
    9-59)36(9)41(56-46)26-43-
    35(8)39(51(57-43)49-50(54
    (62)63-11)53(61)48-37(10)
    44(58-52(48)49)28-45(38)5
    5-42)22-23-47(60)64-25-24
    -33(6)21-15-20-32(5)19-14
    -18-31(4)17-13-16-30(2)3;
    /h24,26-32,35,39,50H,12-2
    3,25H2,1-11H3,(H2-2,55,56
    ,57,58,59,61);/q-2;+4/p-2
    /b33-24+,43-26-;/t31-,32-
    ,35+,39+,50-;/m1./s1;
    FBCRYORFRGRJBC-ACDPFEIMSA-L    		 CCC1=C(C2=Cc3c(c(c4n3[Mg]56N2C1=Cc7n5c8c
    (c7C)C(=O)[C@@H](C8=C9N6C(=C4)[C@H]([C@@
    H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H]
    (C)CCCC(C)C)C)C(=O)OC)C)C=O)C; CCC1=C(C)
    C2=Cc3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C
    =C(C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=
    C7[C@@H](C(=O)OC)C(=O)c8c(C)c9C=C1[N@@]2
    [Mg]4([N@@]56)n9c78)c(C)c3C=O; CCC1=C(C2
    =Cc3c(c(c4n3[Mg]56N2C1=Cc7n5c8c(c7C)C(=O
    )C(C8=C9N6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(
    C)CCCC(C)CCCC(C)C)C)C(=O)OC)C)C=O)C; CCC
    1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)O
    CC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=C
    7[CH](C(=O)OC)C(=O)c8c(C)c9C=C1[N]2[Mg]4
    ([N]56)n9c78)c(C)c3C=O    		 CHLOROPHYLL D
    21131
    CL8
    CHEMBL1201281
    DB07565
    ZINC000001532336    		 9 C15 H16 Cl2 N2 O8 InChI=1S/C15H16Cl2N2O8/c1
    6-14(17)15(24)18-10(7-27-
    12(22)6-5-11(20)21)13(23)
    8-1-3-9(4-2-8)19(25)26/h1
    -4,10,13-14,23H,5-7H2,(H,
    18,24)(H,20,21)/t10-,13-/
    m1/s1;
    LIRCDOVJWUGTMW-ZWNOBZJWSA-N    		 O[C@@H]([C@@H](COC(=O)CCC(O)=O)NC(=O)C(C
    l)Cl)c1ccc(cc1)[N+]([O-])=O; c1cc(ccc1C(
    C(COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=
    O)[O-]; O[CH]([CH](COC(=O)CCC(O)=O)NC(=O
    )C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O; ClC(Cl)
    C(=O)NC(C(O)c1ccc([N+]([O-])=O)cc1)COC(=
    O)CCC(=O)O; c1cc(ccc1[C@H]([C@@H](COC(=O
    )CCC(=O)O)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]    		 CHLORAMPHENICOL SUCCINATE
    21132
    CL9
    CHEMBL1619
    DB00242
    ZINC000003798064    		 4 C10 H12 Cl N5 O3 InChI=1S/C10H12ClN5O3/c11
    -10-14-8(12)7-9(15-10)16(
    3-13-7)6-1-4(18)5(2-17)19
    -6/h3-6,17-18H,1-2H2,(H2,
    12,14,15)/t4-,5+,6+/m0/s1;
    PTOAARAWEBMLNO-KVQBGUIXSA-N    		 Nc1nc(Cl)nc2n(cnc12)[CH]3C[CH](O)[CH](CO
    )O3; Nc1nc(Cl)nc2n(cnc12)[C@H]3C[C@H](O)
    [C@@H](CO)O3; Clc1nc(c2ncn(c2n1)C3OC(C(O
    )C3)CO)N; c1nc2c(nc(nc2n1[C@H]3C[C@@H]([
    C@H](O3)CO)O)Cl)N; c1nc2c(nc(nc2n1C3CC(C
    (O3)CO)O)Cl)N    		 2-chloro-2'-deoxyadenosine
    21133
    CLA
    DB02133    		 64835 C55 H72 Mg N4 O5 InChI=1S/C55H73N4O5.Mg/c1
    -13-39-35(8)42-28-44-37(1
    0)41(24-25-48(60)64-27-26
    -34(7)23-17-22-33(6)21-16
    -20-32(5)19-15-18-31(3)4)
    52(58-44)50-51(55(62)63-1
    2)54(61)49-38(11)45(59-53
    (49)50)30-47-40(14-2)36(9
    )43(57-47)29-46(39)56-42;
    /h13,26,28-33,37,41,51H,1
    ,14-25,27H2,2-12H3,(H-,56
    ,57,58,59,61);/q-1;+2/p-1
    /b34-26+;/t32-,33-,37+,41
    +,51-;/m1./s1;
    ATNHDLDRLWWWCB-AENOIHSZSA-M    		 CCC1=C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5
    C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)
    C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)
    C)C)C)C=C)C; CCC1=C(C)C2=Cc3n4[Mg][N]5C(
    =CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7
    =NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OCC
    =C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C; O=C
    (OC)C1C(=O)C2=C(C)C3=CC=4C(CC)=C(C)C5=Cc
    6c(C=C)c(C)c7C=C8C(C)C(CCC(=O)OC\C=C(/C)
    CCCC(C)CCCC(C)CCCC(C)C)C=9C1=C2N3[Mg](n7
    6)(N5=4)N8=9; CCC1=C(C2=Cc3c(c(c4n3[Mg]5
    6[N]2=C1C=C7N5C8=C([C@H](C(=O)C8=C7C)C(=
    O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC
    /C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)
    C)C)C=C)C; CCC1=C(C)C2=Cc3n4[Mg][N@@]5C(
    =CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C
    7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@@H]7CCC(=
    O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C
    )C)C    		 CHLOROPHYLL A
    21134
    CLB
    DB03607
    ZINC000195800700    		 0 C13 H19 B Cl N2 O6 InChI=1S/C13H19BClN2O6/c1
    -8(18)17-12(6-9-2-4-10(15
    )5-3-9)14(21,22)23-7-11(1
    6)13(19)20/h2-5,11-12,21-
    22H,6-7,16H2,1H3,(H,17,18
    )(H,19,20)/q-1/t11-,12-/m
    0/s1;
    RJXOEUFRQATKAB-RYUDHWBXSA-N    		 CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)OC
    [C@H](N)C(O)=O; CC(=O)N[CH](Cc1ccc(Cl)cc
    1)[B-](O)(O)OC[CH](N)C(O)=O; [B-](C(Cc1c
    cc(cc1)Cl)NC(=O)C)(O)(O)OCC(C(=O)O)N; Cl
    c1ccc(cc1)CC(NC(=O)C)[B-](O)(O)OCC(C(=O)
    O)N; [B-]([C@H](Cc1ccc(cc1)Cl)NC(=O)C)(O
    )(O)OC[C@@H](C(=O)O)N    		 D-PARA-CHLOROPHENYL-1-ACETAMIDOBORONIC ACID ALANINE
    21135
    CLC
    DB02608
    ZINC000000174039    		 1 C11 H14 N2 O5 InChI=1S/C11H14N2O5/c1-7(
    15)12-10(6-14)11(16)8-2-4
    -9(5-3-8)13(17)18/h2-5,10
    -11,14,16H,6H2,1H3,(H,12,
    15)/t10-,11-/m1/s1;
    PIVQDUYOEIAFDM-GHMZBOCLSA-N    		 [O-][N+](=O)c1ccc(cc1)C(O)C(NC(=O)C)CO;
    CC(=O)N[C@H](CO)[C@@H](c1ccc(cc1)[N+](=O
    )[O-])O; CC(=O)N[CH](CO)[CH](O)c1ccc(cc1
    )[N+]([O-])=O; CC(=O)NC(CO)C(c1ccc(cc1)[
    N+](=O)[O-])O; CC(=O)N[C@H](CO)[C@H](O)c
    1ccc(cc1)[N+]([O-])=O    		 N-ACETYL-P-NITROPHENYLSERINOL
    21136
    CLD
    DB02560
    ZINC000169748474    		 0 C13 H19 B Cl N2 O6 InChI=1S/C13H19BClN2O6/c1
    -8(18)17-12(6-9-2-4-10(15
    )5-3-9)14(21,22)23-7-11(1
    6)13(19)20/h2-5,11-12,21-
    22H,6-7,16H2,1H3,(H,17,18
    )(H,19,20)/q-1/t11-,12+/m
    0/s1;
    RJXOEUFRQATKAB-NWDGAFQWSA-N    		 CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)OC[C
    H](N)C(O)=O; [B-](C(Cc1ccc(cc1)Cl)NC(=O)
    C)(O)(O)OCC(C(=O)O)N; Clc1ccc(cc1)CC(NC(
    =O)C)[B-](O)(O)OCC(C(=O)O)N; CC(=O)N[C@H
    ](Cc1ccc(Cl)cc1)[B-](O)(O)OC[C@H](N)C(O)
    =O; [B-]([C@@H](Cc1ccc(cc1)Cl)NC(=O)C)(O
    )(O)OC[C@@H](C(=O)O)N    		 D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORONIC ACID ALANINE
    21137
    CLE
    CHEMBL598548    		 0 C6 H14 N2 O InChI=1S/C6H14N2O/c1-4(2)
    3-5(7)6(8)9/h4-5H,3,7H2,1
    -2H3,(H2,8,9)/t5-/m0/s1;
    FORGMRSGVSYZQR-YFKPBYRVSA-N    		 O=C(N)C(N)CC(C)C; CC(C)C[C@@H](C(=O)N)N;
    CC(C)CC(C(=O)N)N; CC(C)C[CH](N)C(N)=O;
    CC(C)C[C@H](N)C(N)=O    		 LEUCINE AMIDE
    21138
    CLF    		 420 Fe8 S7 InChI=1S/8Fe.7S;
    JKVMXLBGZBULKV-UHFFFAOYSA-N    		 [S]12[Fe]3[S]4[Fe]1S567([Fe]2[S]3[Fe]45)
    [Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71; S1[Fe
    ]S[Fe]2S[Fe][S]234([Fe]1)[Fe]S[Fe]S[Fe]3
    S[Fe]4    		 FE(8)-S(7) CLUSTER
    21139
    CLG
    ZINC000058631936    		 0 C10 H20 N4 O5 InChI=1S/C10H20N4O5/c11-7
    (10(17)18)3-1-2-4-13-8(15
    )5-14-9(16)6-19-12/h7H,1-
    6,11-12H2,(H,13,15)(H,14,
    16)(H,17,18)/t7-/m0/s1;
    SXRKCWXXAJCBMM-ZETCQYMHSA-N    		 NOCC(=O)NCC(=O)NCCCC[C@H](N)C(O)=O; C(CC
    NC(=O)CNC(=O)CON)C[C@@H](C(=O)O)N; NOCC(
    =O)NCC(=O)NCCCC[CH](N)C(O)=O; C(CCNC(=O)
    CNC(=O)CON)CC(C(=O)O)N; O=C(NCCCCC(C(=O)
    O)N)CNC(=O)CON    		 2-AMINO-6-[2-(2-AMINOOXY-ACETYLAMINO)-ACETYLAMINO]-HEXANOIC ACID
    21140
    CLH
    ZINC000058632663    		 0 C10 H17 N3 O5 InChI=1S/C10H17N3O5/c11-7
    (10(17)18)3-1-2-4-12-8(15
    )5-13-9(16)6-14/h6-7H,1-5
    ,11H2,(H,12,15)(H,13,16)(
    H,17,18)/t7-/m0/s1;
    JGTOTYLLHQQHPV-ZETCQYMHSA-N    		 N[CH](CCCCNC(=O)CNC(=O)C=O)C(O)=O; C(CCN
    C(=O)CNC(=O)C=O)C[C@@H](C(=O)O)N; N[C@@H
    ](CCCCNC(=O)CNC(=O)C=O)C(O)=O; O=CC(=O)N
    CC(=O)NCCCCC(N)C(=O)O; C(CCNC(=O)CNC(=O)
    C=O)CC(C(=O)O)N    		 2-AMINO-6-[2-(2-OXO-ACETYLAMINO)-ACETYLAMINO]-HEXANOIC ACID
    21141
    CLI
    CHEMBL31344
    DB04175
    ZINC000000004763    		 2 C12 H9 Cl2 N O4 InChI=1S/C12H9Cl2NO4/c13-
    5-3-7(14)10-6(1-2-9(16)17
    )11(12(18)19)15-8(10)4-5/
    h3-4,15H,1-2H2,(H,16,17)(
    H,18,19);
    KNBSYZNKEAWABY-UHFFFAOYSA-N    		 OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O
    ; Clc1cc2c(c(Cl)c1)c(c(C(=O)O)n2)CCC(=O)
    O; c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl
    )Cl    		 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID;
    MDL-29951
    21142
    CLJ    		 2 C47 H59 I N2 O19 S4 InChI=1S/C47H59IN2O19S4/c
    1-20-29(38(60-5)41(62-7)3
    9(31(20)48)68-45-37(56)40
    (61-6)34(53)22(3)66-45)43
    (57)72-42-23(4)64-28(18-2
    5(42)51)69-50-32-21(2)65-
    44(36(55)35(32)54)67-27-1
    4-12-10-11-13-16-47(59)19
    -26(52)33(49-46(58)63-8)3
    0(27)24(47)15-17-71-73-70
    -9/h10-11,15,21-23,25,27-
    28,32,34-37,40,42,44-45,5
    0-51,53-56,59H,17-19H2,1-
    9H3,(H,49,58)/b11-10-,24-
    15+/t21-,22+,23-,25+,27+,
    28+,32-,34+,35+,36-,37-,4
    0-,42-,44+,45+,47+/m1/s1;
    LOIKQPQFDFXTOY-GZWKDLOHSA-N    		 CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(I
    )c(C)c(C(=O)S[C@H]3[C@@H](O)C[C@H](ON[C@
    @H]4[C@@H](C)O[C@@H](O[C@H]5C#C\C=C/C#C[
    C@]6(O)CC(=O)C(=C5\C6=C/CSSSC)NC(=O)OC)[
    C@H](O)[C@H]4O)O[C@@H]3C)c(OC)c2OC)[C@@H
    ]1O; O=C(OC)NC=6C(=O)CC5(O)C#CC=CC#CC(OC
    4OC(C(NOC3OC(C(SC(=O)c2c(c(I)c(OC1OC(C)C
    (O)C(OC)C1O)c(OC)c2OC)C)C(O)C3)C)C(O)C4O
    )C)C=6\C5=C/CSSSC; CO[CH]1[CH](O)[CH](C)
    O[CH](Oc2c(I)c(C)c(C(=O)S[CH]3[CH](O)C[C
    H](ON[CH]4[CH](C)O[CH](O[CH]5C#CC=CC#C[C
    ]6(O)CC(=O)C(=C5C6=CCSSSC)NC(=O)OC)[CH](
    O)[CH]4O)O[CH]3C)c(OC)c2OC)[CH]1O; Cc1c(
    c(c(c(c1I)OC2C(C(C(C(O2)C)O)OC)O)OC)OC)C
    (=O)SC3C(OC(CC3O)ONC4C(OC(C(C4O)O)OC5C#C
    C=CC#CC6(CC(=O)C(=C5C6=CCSSSC)NC(=O)OC)O
    )C)C; Cc1c(c(c(c(c1I)O[C@H]2[C@@H]([C@@H
    ]([C@H]([C@@H](O2)C)O)OC)O)OC)OC)C(=O)S[
    C@@H]3[C@H](O[C@H](C[C@@H]3O)ON[C@@H]4[C
    @H](O[C@H]([C@@H]([C@H]4O)O)O[C@H]5C#C/C
    =C\C#C[C@@]\6(CC(=O)C(=C5/C6=C\CSSSC)NC(
    =O)OC)O)C)C    		 Calicheamicin alpha3I;
    S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(2S,5Z,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-oxan-3-yl]amino]oxy-4-hydroxy-2-methyl-oxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate
    21143
    CLK
    DB04411
    ZINC000002525836    		 1 C11 H14 Cl2 N2 O3 InChI=1S/C11H14Cl2N2O3/c1
    2-10(13)11(18)15-8(5-16)9
    (17)6-1-3-7(14)4-2-6/h1-4
    ,8-10,16-17H,5,14H2,(H,15
    ,18)/t8-,9-/m1/s1;
    BFLNGKUCFYKCFZ-RKDXNWHRSA-N    		 Nc1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl
    )Cl; Nc1ccc(cc1)[CH](O)[CH](CO)NC(=O)C(C
    l)Cl; ClC(Cl)C(=O)NC(C(O)c1ccc(N)cc1)CO;
    c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)N; c1cc
    (ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N    		 ALPHA-N-DICHLOROACETYL-P-AMINOPHENYLSERINOL
    21144
    CLL
    DB02092
    ZINC000059660734    		 2 C45 H76 O2 InChI=1S/C45H76O2/c1-7-8-
    9-10-11-12-13-14-15-16-17
    -18-19-20-21-25-43(46)47-
    38-30-32-44(5)37(34-38)26
    -27-39-41-29-28-40(36(4)2
    4-22-23-35(2)3)45(41,6)33
    -31-42(39)44/h11-12,14-15
    ,26,35-36,38-42H,7-10,13,
    16-25,27-34H2,1-6H3/b12-1
    1-,15-14-/t36-,38+,39+,40
    -,41+,42+,44+,45-/m1/s1;
    NAACPBBQTFFYQB-LJAITQKLSA-N    		 CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@
    @]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)C
    C[C@@H]4[C@H](C)CCCC(C)C)C)C; O=C(OC4CCC
    3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23
    )C4)C)CCCCCCC\C=C/C\C=C/CCCCC; CCCCC/C=C
    \C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H
    ]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1
    )[C@H](C)CCCC(C)C; CCCCCC=CCC=CCCCCCCCC(
    =O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CC
    CC(C)C)C)C; CCCCCC=CCC=CCCCCCCCC(=O)O[CH
    ]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[CH]4[CH
    ]3CC=C2C1)[CH](C)CCCC(C)C    		 CHOLESTERYL LINOLEATE
    21145
    CLM
    CHEMBL130
    DB00446
    ZINC000000113382    		 88 C11 H12 Cl2 N2 O5 InChI=1S/C11H12Cl2N2O5/c1
    2-10(13)11(18)14-8(5-16)9
    (17)6-1-3-7(4-2-6)15(19)2
    0/h1-4,8-10,16-17H,5H2,(H
    ,14,18)/t8-,9-/m1/s1;
    WIIZWVCIJKGZOK-RKDXNWHRSA-N    		 c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)
    [O-]; OC[CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(
    cc1)[N+]([O-])=O; c1cc(ccc1[C@H]([C@@H](
    CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]; OC[C@@H
    ](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([
    O-])=O; ClC(Cl)C(=O)NC(C(O)c1ccc([N+]([O
    -])=O)cc1)CO    		 CHLORAMPHENICOL
    21146
    CLN    		 1 C34 H32 Fe N4 O4 S InChI=1S/C34H34N4O4S.Fe/c
    1-6-20-17(2)24-13-25-18(3
    )21(7-9-32(39)40)27(35-25
    )15-28-22(8-10-33(41)42)1
    9(4)26(36-28)14-30-23-11-
    12-43-34(23,5)31(38-30)16
    -29(20)37-24;/h6,11-16,23
    H,1,7-10H2,2-5H3,(H4,35,3
    6,37,38,39,40,41,42);/q;+
    2/p-2/t23-,34-;/m1./s1;
    XAZJCRKXDLHNIU-ZIOPHDENSA-L    		 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]
    36[N]7=C(C=C8N6C(=C5)C(=C8C=C)C)C9(C(C7=
    C2)C=CS9)C)C)CCC(=O)O; Cc1c2n3c(c1CCC(=O
    )O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(
    =C5)C(=C8C=C)C)[C@]9(C(C7=C2)C=CS9)C)C)C
    CC(=O)O; CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]
    5C(=CC1=N2)C(=C(C=C)C5=CC6=NC(=Cc4c(C)c3
    CCC(O)=O)[C@H]7C=CS[C@@]67C)C; CC1=C(CCC
    (O)=O)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(C=C
    )C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)[CH]7C=CS[
    C]67C)C    		 SULFUR SUBSTITUTED PROTOPORPHYRIN IX
    21147
    CLO
    CHEMBL1231821
    DB13366    		 0 Cl InChI=1/ClH/h1H;
    VEXZGXHMUGYJMC-UHFFFAOYAT    		 [Cl-]; Cl; [Cl] CHLORO GROUP
    21148
    CLP    		 8 Fe8 S8 InChI=1S/8Fe.S2.6S/c;;;;;
    ;;;1-2;;;;;;;
    MJXAKWFPOPRKKV-UHFFFAOYSA-N    		 [S]12[Fe]3[S]4[Fe]1S5([Fe]2[S]3[Fe]45)S6
    7[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71; S1[F
    e]S[Fe]2S[Fe][S]2([Fe]1)[S]34[Fe]S[Fe]S[
    Fe]3S[Fe]4    		 FE-S CLUSTER
    21149
    CLQ
    CHEMBL252715
    ZINC000019144226    		 14 C18 H26 Cl N3 InChI=1S/C18H26ClN3/c1-4-
    22(5-2)12-6-7-14(3)21-17-
    10-11-20-18-13-15(19)8-9-
    16(17)18/h8-11,13-14H,4-7
    ,12H2,1-3H3,(H,20,21)/t14
    -/m1/s1;
    WHTVZRBIWZFKQO-CQSZACIVSA-N    		 CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl; CCN(C
    C)CCC[CH](C)Nc1ccnc2cc(Cl)ccc12; CCN(CC)
    CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12; CCN(CC)
    CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl; Clc1cc2
    nccc(c2cc1)NC(C)CCCN(CC)CC    		 N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE;
    CHLOROQUINE
    21150
    CLR
    CHEMBL112570
    DB04540
    ZINC000003875383    		 3746 C27 H46 O InChI=1S/C27H46O/c1-18(2)
    7-6-8-19(3)23-11-12-24-22
    -10-9-20-17-21(28)13-15-2
    6(20,4)25(22)14-16-27(23,
    24)5/h9,18-19,21-25,28H,6
    -8,10-17H2,1-5H3/t19-,21+
    ,22+,23-,24+,25+,26+,27-/
    m1/s1;
    HVYWMOMLDIMFJA-DPAQBDIFSA-N    		 CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C
    4)O)C)C; CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2
    [C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC
    [C@]12C; OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C
    )C)CC1)(C)CCC23)C4)C; CC(C)CCC[C@@H](C)[
    C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4
    [C@@]3(CC[C@@H](C4)O)C)C; CC(C)CCC[CH](C
    )[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)
    [CH]3CC[C]12C    		 CHOLESTEROL
    21151
    CLS
    CHEMBL617
    DB00456
    ZINC000003830507    		 3 C16 H16 N2 O6 S2 InChI=1S/C16H16N2O6S2/c1-
    8(19)24-6-9-7-26-15-12(14
    (21)18(15)13(9)16(22)23)1
    7-11(20)5-10-3-2-4-25-10/
    h2-4,12,15H,5-7H2,1H3,(H,
    17,20)(H,22,23)/t12-,15-/
    m1/s1;
    XIURVHNZVLADCM-IUODEOHRSA-N    		 CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)Cc3cccs3)S
    C1)C(=O)O; CC(=O)OCC1=C(N2[CH](SC1)[CH](
    NC(=O)Cc3sccc3)C2=O)C(O)=O; CC(=O)OCC1=C
    (N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C
    (O)=O; O=C2N1C(=C(CSC1C2NC(=O)Cc3sccc3)C
    OC(=O)C)C(=O)O; CC(=O)OCC1=C(N2[C@@H]([C
    @@H](C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O    		 CEPHALOTHIN;
    3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
    21152
    CLT
    CHEMBL1469
    DB06819
    ZINC000000056568    		 9 C10 H12 O2 InChI=1S/C10H12O2/c11-10(
    12)8-4-7-9-5-2-1-3-6-9/h1
    -3,5-6H,4,7-8H2,(H,11,12);
    OBKXEAXTFZPCHS-UHFFFAOYSA-N    		 OC(=O)CCCc1ccccc1; O=C(O)CCCc1ccccc1; c1
    ccc(cc1)CCCC(=O)O    		 4-PHENYL-BUTANOIC ACID;
    GAMMA-PHENYL-BUTYRIC ACID
    21153
    CLU
    CHEMBL134
    DB00575
    ZINC000000896484    		 3 C9 H9 Cl2 N3 InChI=1S/C9H9Cl2N3/c10-6-
    2-1-3-7(11)8(6)14-9-12-4-
    5-13-9/h1-3H,4-5H2,(H2,12
    ,13,14);
    GJSURZIOUXUGAL-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)N=C2NCCN2)Cl; Clc2c(\N=C1
    /NCCN1)c(Cl)ccc2; Clc1cccc(Cl)c1N=C2NCCN
    2    		 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE;
    CLONIDINE
    21154
    CLV
    ZINC000103536738    		 0 C7 H11 N3 O3 InChI=1S/C7H11N3O3/c1-4(8
    )7-9-2-5(11)10(7)3-6(12)1
    3/h2,4,7H,3,8H2,1H3,(H,12
    ,13)/t4-,7-/m0/s1;
    BWZRMBUNAOJHOY-FFWSUHOLSA-N    		 CC(C1N=CC(=O)N1CC(=O)O)N; C[CH](N)[CH]1N
    =CC(=O)N1CC(O)=O; C[C@H](N)[C@H]1N=CC(=O
    )N1CC(O)=O; C[C@@H](C1N=CC(=O)N1CC(=O)O)
    N; O=C1C=NC(N1CC(=O)O)C(N)C    		 {(2S)-2-[(1S)-1-AMINOETHYL]-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETIC ACID;
    CHROMOPHORE (ALA-PHE-GLY)
    21155
    CLW
    CHEMBL1371
    DB00356
    ZINC000084843283    		 22 C7 H4 Cl N O2 InChI=1S/C7H4ClNO2/c8-4-1
    -2-6-5(3-4)9-7(10)11-6/h1
    -3H,(H,9,10);
    TZFWDZFKRBELIQ-UHFFFAOYSA-N    		 Clc1ccc2OC(=O)Nc2c1; c1cc2c(cc1Cl)NC(=O)
    O2; Clc2cc1c(OC(=O)N1)cc2    		 CHLORZOXAZONE;
    5-CHLORO-2-BENZOXAZOLONE
    21156
    CLX
    CHEMBL27551
    DB02650
    ZINC000003875479    		 1 C2 H Cl3 O InChI=1S/C2HCl3O/c3-2(4,5
    )1-6/h1H;
    HFFLGKNGCAIQMO-UHFFFAOYSA-N    		 ClC(Cl)(Cl)C=O; C(=O)C(Cl)(Cl)Cl TRI-CHLORO-ACETALDEHYDE
    21157
    CLY
    CHEMBL1753
    DB01190
    ZINC000004038341    		 2 C18 H33 Cl N2 O5 S InChI=1S/C18H33ClN2O5S/c1
    -5-6-10-7-11(21(3)8-10)17
    (25)20-12(9(2)19)16-14(23
    )13(22)15(24)18(26-16)27-
    4/h9-16,18,22-24H,5-8H2,1
    -4H3,(H,20,25)/t9-,10+,11
    -,12+,13-,14+,15+,16+,18+
    /m0/s1;
    KDLRVYVGXIQJDK-AWPVFWJPSA-N    		 CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)C
    l)[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O; CC
    CC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O
    )O)C(C)Cl; CCC[C@@H]1C[C@H]([N@@](C1)C)C
    (=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([
    C@H](O2)SC)O)O)O)[C@H](C)Cl; ClC(C)C(NC(
    =O)C1N(C)CC(CCC)C1)C2OC(SC)C(O)C(O)C2O;
    CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H
    ](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)
    [C@H]2O    		 CLINDAMYCIN
    21158
    CLZ
    CHEMBL6708
    ZINC000013282329    		 2 C8 H8 Cl N5 InChI=1S/C8H8ClN5/c9-6-3(
    10)1-2-4-5(6)7(11)14-8(12
    )13-4/h1-2H,10H2,(H4,11,1
    2,13,14);
    JZWXVYNQIJJTKF-UHFFFAOYSA-N    		 Nc1nc(N)c2c(Cl)c(N)ccc2n1; c1cc2c(c(c1N)
    Cl)c(nc(n2)N)N; Nc1nc(N)nc2ccc(N)c(Cl)c2
    1    		 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE
    21159
    CM
    CHEMBL539
    DB03166    		 0 C2 H4 O2 InChI=1/C2H4O2/c1-2(3)4/h
    1H3,(H,3,4)/f/h3H;
    QTBSBXVTEAMEQO-TULZNQERCK    		 CC(O)=O; CC(=O)O; O=C(O)C CARBOXYMETHYL GROUP
    21160
    CM0    		 0 C11 H15 N2 O12 P InChI=1S/C11H15N2O12P/c14
    -6(15)3-23-4-1-13(11(19)1
    2-9(4)18)10-8(17)7(16)5(2
    5-10)2-24-26(20,21)22/h1,
    5,7-8,10,16-17H,2-3H2,(H,
    14,15)(H,12,18,19)(H2,20,
    21,22)/t5-,7-,8-,10-/m1/s
    1;
    FRVLMVWBMGVDIG-VPCXQMTMSA-N    		 C1=C(C(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O
    )O)O)OCC(=O)O; O[C@H]1[C@@H](O)[C@@H](O[
    C@@H]1CO[P](O)(O)=O)N2C=C(OCC(O)=O)C(=O)
    NC2=O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(
    O)=O)N2C=C(OCC(O)=O)C(=O)NC2=O; O=C(O)CO
    C=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)
    (O)O; C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@
    @H]([C@H](O2)COP(=O)(O)O)O)O)OCC(=O)O    		 5-(CARBOXYMETHOXY) URIDINE-5'-MONOPHOSPHATE
    21161
    CM1    		 3 C36 H51 Fe N5 O12 InChI=1S/C36H52N5O12.Fe/c
    1-24(22-30(43)37-26-15-10
    -13-21-41(51)35(26)48)53-
    36(49)27(38-33(47)28-23-5
    2-34(39-28)25-14-8-9-17-2
    9(25)42)16-11-12-20-40(50
    )31(44)18-6-4-2-3-5-7-19-
    32(45)46;/h6,8-9,14,17-18
    ,24,26-28,30-31,37,42-43H
    ,2-5,7,10-13,15-16,19-23H
    2,1H3,(H,38,47)(H,45,46);
    /q-3;+4/p-1/b18-6-;/t24-,
    26-,27-,28-,30?,31-;/m0./
    s1;
    FHVPNAZTTVYYAS-CKKHRVIESA-M    		 CC1CC(NC2CCCCN(C2=O)O[Fe]34Oc5ccccc5C6=N
    C(CO6)C(=O)NC(CCCCN(O3)C(O4)C=CCCCCCCC(=
    O)O)C(=O)O1)O; C[C@H]1CC(N[C@H]2CCCCN(C2
    =O)O[Fe@@]34Oc5ccccc5C6=N[C@@H](CO6)C(=O
    )N[C@@H](CCCCN(O3)C(O4)\C=C/CCCCCCC(=O)O
    )C(=O)O1)O; C[C@H]1C[C@H](O)N[C@H]2CCCCN
    (O[Fe@]34O[C@@H](\C=C/CCCCCCC(O)=O)N(CCC
    C[C@H](NC(=O)[C@@H]5COC(=N5)c6ccccc6O3)C
    (=O)O1)O4)C2=O; O=C3N4O[Fe]65Oc1ccccc1C=
    2OCC(N=2)C(=O)NC(C(=O)OC(C)CC(O)NC3CCCC4
    )CCCCN(O5)C(O6)\C=C/CCCCCCC(=O)O; C[CH]1
    C[CH](O)N[CH]2CCCCN(O[Fe]34O[CH](C=CCCCC
    CCC(O)=O)N(CCCC[CH](NC(=O)[CH]5COC(=N5)c
    6ccccc6O3)C(=O)O1)O4)C2=O    		 CARBOXYMYCOBACTIN S
    21162
    CM2    		 3 C35 H49 Fe N5 O12 InChI=1S/C35H50N5O12.Fe/c
    41-28-16-8-7-13-24(28)33-
    38-27(23-52-33)32(46)37-2
    6(35(48)51-22-19-29(42)36
    -25-14-9-12-21-40(50)34(2
    5)47)15-10-11-20-39(49)30
    (43)17-5-3-1-2-4-6-18-31(
    44)45;/h5,7-8,13,16-17,25
    -27,30,33,38,41H,1-4,6,9-
    12,14-15,18-23H2,(H,36,42
    )(H,37,46)(H,44,45);/q-3;
    +4/p-1/b17-5-;/t25-,26-,2
    7-,30-,33?;/m0./s1;
    GJJULHJRORAZCG-SRTBGGRNSA-M    		 c1ccc2c(c1)C3NC(CO3)C(=O)NC4CCCCN5C(O[Fe
    ](O2)(O5)ON6CCCCC(C6=O)NC(=O)CCOC4=O)C=C
    CCCCCCC(=O)O; c1ccc2c(c1)C3N[C@@H](CO3)C
    (=O)N[C@H]4CCCCN5C(O[Fe@](O2)(O5)ON6CCCC
    [C@@H](C6=O)NC(=O)CCOC4=O)\C=C/CCCCCCC(=
    O)O; OC(=O)CCCCCC\C=C/[C@@H]1O[Fe@]23ON1
    CCCC[C@H](NC(=O)[C@@H]4CO[C@H](N4)c5cccc
    c5O2)C(=O)OCCC(=O)N[C@H]6CCCCN(O3)C6=O;
    O=C2N3O[Fe]54Oc1ccccc1C6OCC(C(=O)NC(C(=O
    )OCCC(=O)NC2CCCC3)CCCCN(O4)C(O5)\C=C/CCC
    CCCC(=O)O)N6; OC(=O)CCCCCCC=C[CH]1O[Fe]2
    3ON1CCCC[CH](NC(=O)[CH]4CO[CH](N4)c5cccc
    c5O2)C(=O)OCCC(=O)N[CH]6CCCCN(O3)C6=O    		 CARBOXYMYCOBACTIN T
    21163
    CM3
    CHEMBL180146
    ZINC000003948747    		 1 C29 H32 F N O4 InChI=1S/C29H32FNO4/c1-19
    -26(20-5-9-22(32)10-6-20)
    29(35-25-14-13-24(33)28(3
    0)27(19)25)21-7-11-23(12-
    8-21)34-18-17-31-15-3-2-4
    -16-31/h5-14,19,26,29,32-
    33H,2-4,15-18H2,1H3/t19-,
    26+,29-/m0/s1;
    KOYRLVBQHJNLQX-IFVHXUSFSA-N    		 C[CH]1[CH]([CH](Oc2ccc(O)c(F)c12)c3ccc(O
    CCN4CCCCC4)cc3)c5ccc(O)cc5; C[C@@H]1c2c(
    ccc(c2F)O)O[C@H]([C@H]1c3ccc(cc3)O)c4ccc
    (cc4)OCCN5CCCCC5; C[C@H]1[C@@H]([C@@H](O
    c2ccc(O)c(F)c12)c3ccc(OCCN4CCCCC4)cc3)c5
    ccc(O)cc5; CC1c2c(ccc(c2F)O)OC(C1c3ccc(c
    c3)O)c4ccc(cc4)OCCN5CCCCC5; Fc5c(O)ccc4O
    C(c2ccc(OCCN1CCCCC1)cc2)C(c3ccc(O)cc3)C(
    c45)C    		 (2R,3R,4S)-5-FLUORO-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PIPERIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
    21164
    CM4
    CHEMBL181936
    DB07567
    ZINC000016051697    		 1 C28 H31 N O4 InChI=1S/C28H31NO4/c1-19-
    25-18-23(31)10-13-26(25)3
    3-28(27(19)20-4-8-22(30)9
    -5-20)21-6-11-24(12-7-21)
    32-17-16-29-14-2-3-15-29/
    h4-13,18-19,27-28,30-31H,
    2-3,14-17H2,1H3/t19-,27-,
    28+/m1/s1;
    XPVKGTWRXBSJKO-LHXLBICKSA-N    		 C[C@@H]1c2cc(ccc2O[C@H]([C@H]1c3ccc(cc3)
    O)c4ccc(cc4)OCCN5CCCC5)O; CC1c2cc(ccc2OC
    (C1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O; C
    [C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c3ccc(
    OCCN4CCCC4)cc3)c5ccc(O)cc5; C[CH]1[CH]([
    CH](Oc2ccc(O)cc12)c3ccc(OCCN4CCCC4)cc3)c
    5ccc(O)cc5; Oc1ccc(cc1)C4C(c5c(OC4c3ccc(
    OCCN2CCCC2)cc3)ccc(O)c5)C    		 (2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL
    21165
    CM5
    DB04664
    ZINC000014881288    		 96 C23 H42 O11 InChI=1S/C23H42O11/c24-11
    -14-16(26)17(27)19(29)23(
    32-14)34-21-15(12-25)33-2
    2(20(30)18(21)28)31-10-6-
    2-5-9-13-7-3-1-4-8-13/h13
    -30H,1-12H2/t14-,15-,16-,
    17+,18-,19-,20-,21-,22-,2
    3-/m1/s1;
    RVTGFZGNOSKUDA-ZNGNCRBCSA-N    		 O(CCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)
    C2O)C(O)C3O)CO; C1CCC(CC1)CCCCCO[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[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O
    CCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH
    ]1O; OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H
    ](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H
    ](O)[C@@H](O)[C@@H]1O; C1CCC(CC1)CCCCCOC
    2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)
    O    		 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE;
    5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE;
    CYMAL-5
    21166
    CM6
    DB07568
    ZINC000016051895    		 1 C19 H15 N5 O3 S2 InChI=1S/C19H15N5O3S2/c25
    -19(21-14-9-11-20-12-10-1
    4)17(13-5-2-1-3-6-13)24-2
    9(26,27)16-8-4-7-15-18(16
    )23-28-22-15/h1-12,17,24H
    ,(H,20,21,25)/t17-/m0/s1;
    ADRNPUSZBRQDBG-KRWDZBQOSA-N    		 c1ccc(cc1)[C@@H](C(=O)Nc2ccncc2)NS(=O)(=
    O)c3cccc4c3nsn4; O=C(Nc1ccncc1)C(c2ccccc
    2)NS(=O)(=O)c3cccc4nsnc34; O=C(Nc1ccncc1
    )[C@@H](N[S](=O)(=O)c2cccc3nsnc23)c4cccc
    c4; O=C(Nc1ccncc1)[CH](N[S](=O)(=O)c2ccc
    c3nsnc23)c4ccccc4; c1ccc(cc1)C(C(=O)Nc2c
    cncc2)NS(=O)(=O)c3cccc4c3nsn4    		 (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE
    21167
    CM7
    CHEMBL554349
    ZINC000016052623    		 1 C32 H35 F3 N4 O4 S InChI=1S/C32H35F3N4O4S/c1
    -3-23-20-39-12-13-44(42,4
    3)38(2)28-17-24(16-26(23)
    30(28)39)31(41)37-27(15-2
    1-8-5-4-6-9-21)29(40)19-3
    6-18-22-10-7-11-25(14-22)
    32(33,34)35/h4-11,14,16-1
    7,20,27,29,36,40H,3,12-13
    ,15,18-19H2,1-2H3,(H,37,4
    1)/t27-,29+/m0/s1;
    MSHYGGHZTGSTOG-LMSSTIIKSA-N    		 CCc1cn2c3c1cc(cc3[N@@](S(=O)(=O)CC2)C)C(
    =O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5
    )C(F)(F)F)O; FC(F)(F)c1cccc(c1)CNCC(O)C(
    NC(=O)c3cc4c2n(cc(c2c3)CC)CCS(=O)(=O)N4C
    )Cc5ccccc5; CCc1cn2CC[S](=O)(=O)N(C)c3cc
    (cc1c23)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc
    5cccc(c5)C(F)(F)F; CCc1cn2CC[S](=O)(=O)N
    (C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C
    @H](O)CNCc5cccc(c5)C(F)(F)F; CCc1cn2c3c1
    cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4ccccc4
    )C(CNCc5cccc(c5)C(F)(F)F)O    		 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
    21168
    CM8
    CHEMBL401473
    ZINC000016052624    		 2 C31 H37 F3 N4 O4 S InChI=1S/C31H37F3N4O4S/c1
    -2-36-26-17-24(18-27(19-2
    6)38-13-6-7-14-43(38,41)4
    2)30(40)37-28(16-22-9-4-3
    -5-10-22)29(39)21-35-20-2
    3-11-8-12-25(15-23)31(32,
    33)34/h3-5,8-12,15,17-19,
    28-29,35-36,39H,2,6-7,13-
    14,16,20-21H2,1H3,(H,37,4
    0)/t28-,29+/m0/s1;
    GPMRAYXRPZKTFK-URLMMPGGSA-N    		 CCNc1cc(cc(c1)N2CCCCS2(=O)=O)C(=O)NC(Cc3
    ccccc3)C(CNCc4cccc(c4)C(F)(F)F)O; CCNc1c
    c(cc(c1)[N@@]2CCCCS2(=O)=O)C(=O)N[C@@H](
    Cc3ccccc3)[C@@H](CNCc4cccc(c4)C(F)(F)F)O
    ; CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[
    C@H](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC[S]4(
    =O)=O; CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc
    2)[CH](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC[S]
    4(=O)=O; O=S4(=O)N(c3cc(C(=O)NC(Cc1ccccc
    1)C(O)CNCc2cccc(c2)C(F)(F)F)cc(NCC)c3)CC
    CC4    		 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
    21169
    CM9
    DB07569    		 1 C18 H27 N3 O2 S InChI=1S/C18H27N3O2S/c1-1
    3-3-5-14(6-4-13)17(22)21-
    16(9-12-24-2)18(23)20-15-
    7-10-19-11-8-15/h7-8,10-1
    1,13-14,16H,3-6,9,12H2,1-
    2H3,(H,21,22)(H,19,20,23)
    /t13-,14+,16-/m0/s1;
    OCZKGSPGDOPDAI-LZWOXQAQSA-N    		 CSCC[C@H](NC(=O)[C@@H]1CC[C@H](C)CC1)C(=
    O)Nc2ccncc2; CSCC[CH](NC(=O)[CH]1CC[CH](
    C)CC1)C(=O)Nc2ccncc2; CC1CCC(CC1)C(=O)N[
    C@@H](CCSC)C(=O)Nc2ccncc2; CC1CCC(CC1)C(
    =O)NC(CCSC)C(=O)Nc2ccncc2; O=C(Nc1ccncc1
    )C(NC(=O)C2CCC(C)CC2)CCSC    		 CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
    21170
    CMA
    DB04189
    ZINC000001530510    		 2 C9 H18 N4 O4 InChI=1S/C9H18N4O4/c10-9(
    11)13-4-1-2-6(8(16)17)12-
    5-3-7(14)15/h6,12H,1-5H2,
    (H,14,15)(H,16,17)(H4,10,
    11,13)/t6-/m0/s1;
    OHWCFZJEIHZWMN-LURJTMIESA-N    		 C(C[C@@H](C(=O)O)NCCC(=O)O)CNC(=N)N; O=C
    (O)CCNC(C(=O)O)CCCNC(=[N@H])N; NC(=N)NCC
    C[CH](NCCC(O)=O)C(O)=O; NC(=N)NCCC[C@H](
    NCCC(O)=O)C(O)=O; C(CC(C(=O)O)NCCC(=O)O)
    CNC(=N)N    		 N2-(CARBOXYETHYL)-L-ARGININE
    21171
    CMB
    CHEMBL92776
    ZINC000002047778    		 1 C25 H22 Cl2 N4 O InChI=1S/C25H22Cl2N4O/c1-
    15-4-2-7-22-21(15)12-23(2
    5(32)30-13-17-9-19(26)11-
    20(27)10-17)31(22)14-16-5
    -3-6-18(8-16)24(28)29/h2-
    12H,13-14H2,1H3,(H3,28,29
    )(H,30,32);
    YAAKSJLUBVPBIM-UHFFFAOYSA-N    		 Cc1cccc2c1cc(n2Cc3cccc(c3)C(=N)N)C(=O)NC
    c4cc(cc(c4)Cl)Cl; Cc1cccc2n(Cc3cccc(c3)C
    (N)=N)c(cc12)C(=O)NCc4cc(Cl)cc(Cl)c4    		 1-(3-carbamimidoylbenzyl)-N-(3,5-dichlorobenzyl)-4-methyl-1H-indole-2-carboxamide
    21172
    CMC
    ZINC000085534448    		 35 C23 H38 N7 O18 P3 S InChI=1S/C23H38N7O18P3S/c
    1-23(2,18(35)21(36)26-4-3
    -13(31)25-5-6-52-8-14(32)
    33)9-45-51(42,43)48-50(40
    ,41)44-7-12-17(47-49(37,3
    8)39)16(34)22(46-12)30-11
    -29-15-19(24)27-10-28-20(
    15)30/h10-12,16-18,22,34-
    35H,3-9H2,1-2H3,(H,25,31)
    (H,26,36)(H,32,33)(H,40,4
    1)(H,42,43)(H2,24,27,28)(
    H2,37,38,39)/t12-,16-,17-
    ,18+,22-/m1/s1;
    OBUOSIHPWVNVJN-GRFIIANRSA-N    		 O=C(O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=
    O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3OP(=O)(O)O; CC(C)(CO[P](O)(=O)O[P](O
    )(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)
    =O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)
    NCCSCC(O)=O; CC(C)(COP(=O)(O)OP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C
    (C(=O)NCCC(=O)NCCSCC(=O)O)O; CC(C)(CO[P@
    ](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H
    ]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)
    [C@H](C(=O)NCCC(=O)NCCSCC(=O)O)O; CC(C)(
    CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C
    @H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc
    23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(O)=O    		 CARBOXYMETHYL COENZYME *A
    21173
    CMD
    ZINC000058638386    		 0 C32 H34 N2 O12 InChI=1S/C32H34N2O12/c1-1
    4-27(37)18(34-6-7-44-13-1
    5(34)11-33)8-22(45-14)46-
    20-10-32(42,21(36)12-35)9
    -17-24(20)31(41)26-25(29(
    17)39)28(38)16-4-3-5-19(4
    3-2)23(16)30(26)40/h3-5,1
    4-15,18,20,22,27,35,37,39
    ,41-42H,6-10,12-13H2,1-2H
    3/t14-,15-,18-,20-,22-,27
    +,32-/m0/s1;
    YIMDLWDNDGKDTJ-USRAFFTGSA-N    		 C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C
    @@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC
    )O)(C(=O)CO)O)[N@]6CCOC[C@@H]6C#N)O; COc
    1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C
    [CH]([CH](O)[CH](C)O5)N6CCOC[CH]6C#N)c4c
    (O)c3C(=O)c12)C(=O)CO; COc1cccc2C(=O)c3c
    (O)c4C[C@](O)(C[C@H](O[C@H]5C[C@@H]([C@H
    ](O)[C@H](C)O5)N6CCOC[C@@H]6C#N)c4c(O)c3
    C(=O)c12)C(=O)CO; CC1C(C(CC(O1)OC2CC(Cc3
    c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=
    O)CO)O)N6CCOCC6C#N)O; N#CC6N(C5C(O)C(OC(
    OC4c3c(O)c2C(=O)c1c(OC)cccc1C(=O)c2c(O)c
    3CC(O)(C(=O)CO)C4)C5)C)CCOC6    		 3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN
    21174
    CME
    DB04530    		 0 C5 H11 N O3 S2 InChI=1S/C5H11NO3S2/c6-4(
    5(8)9)3-11-10-2-1-7/h4,7H
    ,1-3,6H2,(H,8,9)/t4-/m0/s
    1;
    YPUBRSXDQSFQBA-BYPYZUCNSA-N    		 C(CSSCC(C(=O)O)N)O; N[CH](CSSCCO)C(O)=O;
    N[C@@H](CSSCCO)C(O)=O; C(CSSC[C@@H](C(=
    O)O)N)O; O=C(O)C(N)CSSCCO    		 S,S-(2-HYDROXYETHYL)THIOCYSTEINE
    21175
    CMF
    CHEMBL179532
    DB07570
    ZINC000013609946    		 1 C27 H30 N2 O4 InChI=1S/C27H30N2O4/c30-2
    4(28-13-15-33-16-14-28)18
    -29-23-17-21(27(31)32)11-
    12-22(23)25(19-7-3-1-4-8-
    19)26(29)20-9-5-2-6-10-20
    /h2,5-6,9-12,17,19H,1,3-4
    ,7-8,13-16,18H2,(H,31,32);
    ZKEZEXYKYHYIMQ-UHFFFAOYSA-N    		 OC(=O)c1ccc2c(c1)n(CC(=O)N3CCOCC3)c(c4cc
    ccc4)c2C5CCCCC5; O=C(N1CCOCC1)Cn4c2cc(C(
    =O)O)ccc2c(c4c3ccccc3)C5CCCCC5; c1ccc(cc
    1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C
    5CCCCC5    		 3-CYCLOHEXYL-1-(2-MORPHOLIN-4-YL-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID
    21176
    CMG
    CHEMBL269881
    DB02407
    ZINC000003873285    		 3 C12 H17 N5 O InChI=1S/C12H17N5O/c13-12
    -16-10-9(14-7-15-10)11(17
    -12)18-6-8-4-2-1-3-5-8/h7
    -8H,1-6H2,(H3,13,14,15,16
    ,17);
    MWGXGTJJAOZBNW-UHFFFAOYSA-N    		 n2c1c(ncn1)c(nc2N)OCC3CCCCC3; Nc1nc2[nH]
    cnc2c(OCC3CCCCC3)n1; c1[nH]c2c(n1)c(nc(n
    2)N)OCC3CCCCC3    		 6-O-CYCLOHEXYLMETHYL GUANINE
    21177
    CMH    		 4 C4 H9 Hg N O2 S InChI=1S/C3H7NO2S.CH3.Hg/
    c4-2(1-7)3(5)6;;/h2,7H,1,
    4H2,(H,5,6);1H3;/q;;+1/p-
    1/t2-;;/m0../s1;
    OMYFBIZVJYGJJA-JIZZDEOASA-M    		 C[Hg]SC[C@H](N)C(O)=O; C[Hg]SC[CH](N)C(O
    )=O; C[Hg]SC[C@@H](C(=O)O)N; O=C(O)C(N)C
    S[Hg]C; C[Hg]SCC(C(=O)O)N    		 S-(METHYLMERCURY)-L-CYSTEINE
    21178
    CMI
    CHEMBL93087
    ZINC000001490443    		 1 C27 H28 N4 O InChI=1S/C27H28N4O/c1-17-
    10-18(2)12-21(11-17)15-30
    -27(32)25-14-23-19(3)6-4-
    9-24(23)31(25)16-20-7-5-8
    -22(13-20)26(28)29/h4-14H
    ,15-16H2,1-3H3,(H3,28,29)
    (H,30,32);
    JSQZLEYFOOSZPU-UHFFFAOYSA-N    		 O=C(NCc1cc(cc(c1)C)C)c3cc2c(cccc2n3Cc4cc
    (C(=[N@H])N)ccc4)C; [H]/N=C(\c1cccc(c1)C
    n2c3cccc(c3cc2C(=O)NCc4cc(cc(c4)C)C)C)/N
    ; [H]N=C(c1cccc(c1)Cn2c3cccc(c3cc2C(=O)N
    Cc4cc(cc(c4)C)C)C)N; Cc1cc(C)cc(CNC(=O)c
    2cc3c(C)cccc3n2Cc4cccc(c4)C(N)=N)c1    		 1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXYLIC ACID 3,5-DIMETHYL-BENZYLAMIDE
    21179
    CMJ
    ZINC000058638435    		 0 C43 H88 InChI=1S/C43H88/c1-4-6-8-
    10-12-14-16-18-20-22-23-2
    4-26-28-30-32-34-36-38-40
    -42-43(3)41-39-37-35-33-3
    1-29-27-25-21-19-17-15-13
    -11-9-7-5-2/h43H,4-42H2,1
    -3H3/t43-/m0/s1;
    RQRQHJNVHOWJHC-QLKFWGTOSA-N    		 CCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CCCCCCCCC
    CCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCCCC(C)CC
    CCCCCCCCCCCCCCCCC; C(CCCCCCCC(C)CCCCCCCC
    CCCCCCCCCCC)CCCCCCCCCCCCCC    		 (20S)-20-methyldotetracontane
    21180
    CMK
    DB04482
    ZINC000030725157    		 20 C17 H26 N3 O15 P InChI=1S/C17H26N3O15P/c18
    -9-1-2-20(16(29)19-9)14-1
    2(26)11(25)8(33-14)5-32-3
    6(30,31)35-17(15(27)28)3-
    6(22)10(24)13(34-17)7(23)
    4-21/h1-2,6-8,10-14,21-26
    H,3-5H2,(H,27,28)(H,30,31
    )(H2,18,19,29)/t6-,7-,8-,
    10-,11-,12-,13-,14-,17-/m
    1/s1;
    YWWJKULNWGRYAS-UOVSKDHASA-N    		 C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)O[P@@
    ](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N
    3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O; NC1=
    NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O
    )O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H
    ](O)CO)C(O)=O)[C@@H](O)[C@H]2O; NC1=NC(=
    O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[C]3(C[
    CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[C
    H](O)[CH]2O; O=C(O)C1(OC(C(O)CO)C(O)C(O)
    C1)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O
    )C3O; C1C(C(C(OC1(C(=O)O)OP(=O)(O)OCC2C(
    C(C(O2)N3C=CC(=NC3=O)N)O)O)C(CO)O)O)O    		 CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO-PYRANOSONIC ACID;
    CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
    21181
    CML
    ZINC000005131760    		 0 C7 H11 N O6 S InChI=1S/C7H11NO6S/c8-3(6
    (11)12)2-15-4(7(13)14)1-5
    (9)10/h3-4H,1-2,8H2,(H,9,
    10)(H,11,12)(H,13,14)/t3-
    ,4-/m0/s1;
    XPKKFTKCRVIDAG-IMJSIDKUSA-N    		 N[CH](CS[CH](CC(O)=O)C(O)=O)C(O)=O; C([C
    @@H](C(=O)O)SC[C@@H](C(=O)O)N)C(=O)O; O=
    C(O)C(N)CSC(C(=O)O)CC(=O)O; C(C(C(=O)O)S
    CC(C(=O)O)N)C(=O)O; N[C@@H](CS[C@@H](CC(
    O)=O)C(O)=O)C(O)=O    		 (2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid
    21182
    CMM
    ZINC000058638483    		 2 C30 H35 N5 O6 InChI=1S/C30H35N5O6/c1-41
    -29(40)24(34-25(36)15-20-
    4-3-13-35(17-20)30(31)32)
    14-19-9-7-18(8-10-19)11-1
    2-21-5-2-6-22-23(16-33-26
    (21)22)27(37)28(38)39/h2,
    5-10,16,20,24,33H,3-4,11-
    15,17H2,1H3,(H3,31,32)(H,
    34,36)(H,38,39)/t20-,24+/
    m1/s1;
    YRVAENMKEUHMEX-YKSBVNFPSA-N    		 O=C(OC)C(NC(=O)CC1CCCN(C(=[N@H])N)C1)Cc2
    ccc(cc2)CCc3cccc4c3ncc4C(=O)C(=O)O; [H]N
    =C(N)N1CCCC(C1)CC(=O)NC(Cc2ccc(cc2)CCc3c
    ccc4c3[nH]cc4C(=O)C(=O)O)C(=O)OC; [H]/N=
    C(/N)\N1CCC[C@@H](C1)CC(=O)N[C@@H](Cc2cc
    c(cc2)CCc3cccc4c3[nH]cc4C(=O)C(=O)O)C(=O
    )OC; COC(=O)[CH](Cc1ccc(CCc2cccc3c2[nH]c
    c3C(=O)C(O)=O)cc1)NC(=O)C[CH]4CCCN(C4)C(
    N)=N; COC(=O)[C@H](Cc1ccc(CCc2cccc3c2[nH
    ]cc3C(=O)C(O)=O)cc1)NC(=O)C[C@H]4CCCN(C4
    )C(N)=N    		 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4-[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC ACID METHYL ESTER
    21183
    CMN
    CHEMBL1230806
    DB02120    		 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    		 (1R,2R,3S,6R)-6-AMINO-4-(HYDROXYMETHYL)CYCLOHEX-4-ENE-1,2,3-TRIOL
    21184
    CMO
    CHEMBL1231840
    DB11588    		 123 C O InChI=1S/CO/c1-2;
    UGFAIRIUMAVXCW-UHFFFAOYSA-N    		 [O+]#[C-]; [C-]#[O+] CARBON MONOXIDE
    21185
    CMP
    CHEMBL316966
    DB02527
    ZINC000003873977    		 478 C10 H12 N5 O6 P InChI=1S/C10H12N5O6P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-6(16)7-4(20-10)1-19-2
    2(17,18)21-7/h2-4,6-7,10,
    16H,1H2,(H,17,18)(H2,11,1
    2,13)/t4-,6-,7-,10-/m1/s1;
    IVOMOUWHDPKRLL-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)
    O)O)N; O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)
    C4O3)O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N; Nc1nc
    nc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4
    [CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4C
    O[P@](O)(=O)O[C@H]4[C@H]3O    		 ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE;
    CYCLIC AMP;
    CAMP
    21186
    CMQ
    DB07571
    ZINC000024799667    		 14 C24 H32 N2 O5 InChI=1S/C24H32N2O5/c1-16
    (2)13-22(26-24(30)31-15-1
    9-7-5-4-6-8-19)23(29)25-2
    1(17(3)27)14-18-9-11-20(2
    8)12-10-18/h4-12,16-17,21
    -22,27-28H,13-15H2,1-3H3,
    (H,25,29)(H,26,30)/t17-,2
    1-,22-/m0/s1;
    ZUWYQZGBCBSHFK-HSQYWUDLSA-N    		 O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccc(O)cc2)C
    (O)C)CC(C)C; CC(C)C[C@@H](C(=O)N[C@@H](C
    c1ccc(cc1)O)[C@H](C)O)NC(=O)OCc2ccccc2;
    CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C
    c2ccc(O)cc2)[CH](C)O; CC(C)CC(C(=O)NC(Cc
    1ccc(cc1)O)C(C)O)NC(=O)OCc2ccccc2; CC(C)
    C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2
    ccc(O)cc2)[C@H](C)O    		 N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE
    21187
    CMR
    ZINC000038538806    		 0 C10 H16 N3 O6 P InChI=1S/C10H16N3O6P/c1-2
    0(16,17)18-5-7-6(14)4-9(1
    9-7)13-3-2-8(11)12-10(13)
    15/h2-3,6-7,9,14H,4-5H2,1
    H3,(H,16,17)(H2,11,12,15)
    /t6-,7+,9+/m0/s1;
    HGVVWCDXVSXKJT-LKEWCRSYSA-N    		 C[P@@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N
    2C=CC(=NC2=O)N)O; CP(=O)(O)OCC1C(CC(O1)N
    2C=CC(=NC2=O)N)O; C[P](O)(=O)OC[CH]1O[CH
    ](C[CH]1O)N2C=CC(=NC2=O)N; O=C1N=C(N)C=C
    N1C2OC(C(O)C2)COP(=O)(O)C; C[P@@](O)(=O)
    OC[C@H]1O[C@H](C[C@@H]1O)N2C=CC(=NC2=O)N    		 2'-DEOXY-CYTIDINE-5'-RP-MONOMETHYLPHOSPHONATE
    21188
    CMS
    ZINC000040165548    		 4 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c1-6(4(
    5)9)2-3(7)8/h2H2,1H3,(H2,
    5,9)(H,7,8);
    SREKYKXYSQMOIB-UHFFFAOYSA-N    		 CN(CC(=O)O)C(=O)N; CN(CC(O)=O)C(N)=O; O=
    C(O)CN(C(=O)N)C    		 CARBAMOYL SARCOSINE
    21189
    CMT
    CHEMBL1231844
    ZINC000019230196    		 1 C4 H9 N O2 S InChI=1S/C4H9NO2S/c1-7-4(
    6)3(5)2-8/h3,8H,2,5H2,1H3
    /t3-/m0/s1;
    MCYHPZGUONZRGO-VKHMYHEASA-N    		 COC(=O)[C@H](CS)N; COC(=O)[C@@H](N)CS; C
    OC(=O)[CH](N)CS; O=C(OC)C(N)CS; COC(=O)C
    (CS)N    		 O-METHYLCYSTEINE
    21190
    CMU    		 3 C9 H11 Cl N4 O2 InChI=1S/C9H11ClN4O2/c10-
    7-5(12-9(16)13-8(7)15)4-1
    4-3-1-2-6(14)11/h11H,1-4H
    2,(H2,12,13,15,16)/b11-6-;
    QQHMKNYGKVVGCZ-WDZFZDKYSA-N    		 [H]/N=C\1/CCCN1CC2=C(C(=O)NC(=O)N2)Cl; C
    lC1=C(NC(=O)NC1=O)CN2C(=[N@H])CCC2; [H]N
    =C1CCCN1CC2=C(C(=O)NC(=O)N2)Cl; ClC1=C(C
    N2CCCC2=N)NC(=O)NC1=O    		 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL;
    5-CHLORO-6-[(2-IMINOPYRROLIDIN-1-YL)METHYL]PYRIMIDINE-2,4(1H,3H)-DIONE
    21191
    CMV
    ZINC000058631938    		 2 C22 H29 N5 O6 S InChI=1S/C22H29N5O6S/c1-4
    -26-10-11-27(20(31)19(26)
    30)25-15(13-8-6-5-7-9-13)
    17(29)23-14(12-28)18-24-1
    6(21(32)33)22(2,3)34-18/h
    5-9,12,14-16,18,24-25H,4,
    10-11H2,1-3H3,(H,23,29)(H
    ,32,33)/t14-,15-,16+,18-/
    m1/s1;
    FLMJTSOTBGMFLJ-XLMAVXFVSA-N    		 CCN1CCN(N[CH](C(=O)N[CH](C=O)[CH]2N[CH](
    C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O; CCN
    1CCN(C(=O)C1=O)N[C@H](c2ccccc2)C(=O)N[C@
    H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O; C
    CN1CCN(C(=O)C1=O)NC(c2ccccc2)C(=O)NC(C=O
    )C3NC(C(S3)(C)C)C(=O)O; O=C(NC(C=O)C1SC(
    C(N1)C(=O)O)(C)C)C(c2ccccc2)NN3C(=O)C(=O
    )N(CC)CC3; CCN1CCN(N[C@@H](C(=O)N[C@H](C
    =O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)c3ccc
    cc3)C(=O)C1=O    		 (2R,4S)-2-[(1R)-1-({(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)amino]-2-phenylacetyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
    21192
    CMW
    CHEMBL1231847
    DB07572
    ZINC000003127350    		 1 C16 H19 N3 O4 S InChI=1S/C16H19N3O4S/c1-1
    3-3-5-15(6-4-13)24(21,22)
    18-9-2-12-23-16(20)19-14-
    7-10-17-11-8-14/h3-8,10-1
    1,18H,2,9,12H2,1H3,(H,17,
    19,20);
    ITYCDQJBLCTIID-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc2ccncc2;
    Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccnc
    c2; O=C(OCCCNS(=O)(=O)c1ccc(cc1)C)Nc2ccn
    cc2    		 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate
    21193
    CMX
    ZINC000098208748    		 8 C23 H38 N7 O18 P3 InChI=1S/C23H38N7O18P3/c1
    -23(2,18(35)21(36)26-7-5-
    13(31)25-6-3-4-14(32)33)9
    -45-51(42,43)48-50(40,41)
    44-8-12-17(47-49(37,38)39
    )16(34)22(46-12)30-11-29-
    15-19(24)27-10-28-20(15)3
    0/h10-12,16-18,22,34-35H,
    3-9H2,1-2H3,(H,25,31)(H,2
    6,36)(H,32,33)(H,40,41)(H
    ,42,43)(H2,24,27,28)(H2,3
    7,38,39)/t12-,16-,17-,18+
    ,22-/m1/s1;
    SKRDARVCOPFVCP-GRFIIANRSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCCC(=O)O)O; CC(C)(CO[P@](=O)(O)O[P@@]
    (=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCC
    C(=O)NCCCC(=O)O)O; O=C(O)CCCNC(=O)CCNC(=
    O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n
    2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O; CC(C)(
    CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)n
    cnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC(O)=O;
    CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCCC(O)=O    		 CARBOXYMETHYLDETHIA COENZYME *A
    21194
    CMY
    ZINC000031357026    		 0 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c8-5-3
    -1-2-4-6-9-7(10)11/h9H,1-
    6,8H2,(H,10,11);
    HDIHOAXFFROQHR-UHFFFAOYSA-N    		 NCCCCCCNC(O)=O; O=C(O)NCCCCCCN; C(CCCNC(
    =O)O)CCN    		 (6-AMINOHEXYL)CARBAMIC ACID
    21195
    CMZ
    DB07573
    ZINC000019790773    		 1 C15 H23 N O3 InChI=1S/C15H23NO3/c1-12-
    3-4-13(2)15(9-12)19-11-14
    (17)10-16-5-7-18-8-6-16/h
    3-4,9,14,17H,5-8,10-11H2,
    1-2H3/t14-/m0/s1;
    HVMGGHDPXHODHE-AWEZNQCLSA-N    		 Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1; Cc1c
    cc(c(c1)OCC(CN2CCOCC2)O)C; Cc1ccc(c(c1)O
    C[C@H](CN2CCOCC2)O)C; OC(CN1CCOCC1)COc2c
    c(ccc2C)C; Cc1ccc(C)c(OC[CH](O)CN2CCOCC2
    )c1    		 (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol;
    (S)-1-(2,5-dimethylphenoxy)-3-morpholinopropan-2-ol
    21196
    CN
    CHEMBL183419    		 0 C H N InChI=1/CHN/c1-2/h1H;
    LELOWRISYMNNSU-UHFFFAOYAU    		 C#N; N#C CYANIDE
    21197
    CN0
    CHEMBL442895
    ZINC000013523236    		 2 C6 H11 N O5 InChI=1S/C6H11NO5/c8-2-1-
    7-3(6(11)12)5(10)4(2)9/h2
    -5,7-10H,1H2,(H,11,12)/t2
    -,3-,4+,5+/m0/s1;
    ZHFMVVUVCALAMY-QMKXCQHVSA-N    		 C1[C@@H]([C@H]([C@@H]([C@H](N1)C(=O)O)O)
    O)O; C1C(C(C(C(N1)C(=O)O)O)O)O; O[CH]1CN
    [CH]([CH](O)[CH]1O)C(O)=O; O[C@H]1CN[C@@
    H]([C@@H](O)[C@@H]1O)C(O)=O    		 (2~{S},3~{R},4~{R},5~{S})-3,4,5-tris(oxidanyl)piperidine-2-carboxylic acid
    21198
    CN1    		 4 Fe3 H9 O12 InChI=1S/3Fe.O2.9H2O.O/c;
    ;;1-2;;;;;;;;;;/h;;;;9*1H
    2;/q2*+3;+4;-1;;;;;;;;;;/
    p-9;
    SUDSRVCDIHGFGD-UHFFFAOYSA-E    		 O[Fe](O)O.O[Fe](O)(O)(O)O[Fe]1(O)(O)OO1;
    O[Fe](O)(O)[O@]1O[Fe]1(O)(O)O[Fe](O)(O)
    (O)O; O[Fe](O)(O)O1O[Fe]1(O)(O)O[Fe](O)(
    O)(O)O    		 OXO-IRON CLUSTER 2
    21199
    CN2
    DB07574
    ZINC000029124025    		 13 C22 H25 N O6 S InChI=1S/C22H25NO6S/c1-26
    -17-8-6-13-14(10-16(17)24
    )15(23-19(25)11-30)7-5-12
    -9-18(27-2)21(28-3)22(29-
    4)20(12)13/h6,8-10,15,30H
    ,5,7,11H2,1-4H3,(H,23,25)
    /t15-/m0/s1;
    TYDIWMTWTXFWSY-HNNXBMFYSA-N    		 COC1=CC=C2C(=CC1=O)[CH](CCc3cc(OC)c(OC)c
    (OC)c23)NC(=O)CS; O=C(NC3C1=CC(=O)C(OC)=
    CC=C1c2c(cc(OC)c(OC)c2OC)CC3)CS; COc1cc2
    c(c(c1OC)OC)C3=CC=C(C(=O)C=C3C(CC2)NC(=O
    )CS)OC; COc1cc2c(c(c1OC)OC)C3=CC=C(C(=O)
    C=C3[C@H](CC2)NC(=O)CS)OC; COC1=CC=C2C(=
    CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=
    O)CS    		 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE
    21200
    CN3
    ZINC000098208749    		 0 C36 H68 O17 P2 InChI=1S/C36H68O17P2/c1-5
    -9-11-13-15-16-18-19-22-3
    4(39)47-27-32(53-36(41)23
    -20-17-14-12-10-6-2)29-51
    -55(44,45)49-25-30(37)24-
    48-54(42,43)50-28-31(26-4
    6-33(38)8-4)52-35(40)21-7
    -3/h30-32,37H,5-29H2,1-4H
    3,(H,42,43)(H,44,45)/t30-
    ,31-,32-/m1/s1;
    FMNZIMGRZPIVKW-XWHIBYANSA-N    		 CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)
    (O)OCC(COC(=O)CC)OC(=O)CCC)O)OC(=O)CCCCC
    CCC; CCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(
    O)OC[C@@H](CO[P@@](=O)(O)OC[C@@H](COC(=O
    )CC)OC(=O)CCC)O)OC(=O)CCCCCCCC; CCCCCCCC
    CCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO
    [P@](O)(=O)OC[C@@H](COC(=O)CC)OC(=O)CCC)
    OC(=O)CCCCCCCC; O=C(OC(COP(=O)(OCC(O)COP
    (=O)(O)OCC(OC(=O)CCC)COC(=O)CC)O)COC(=O)
    CCCCCCCCCC)CCCCCCCC; CCCCCCCCCCC(=O)OC[C
    H](CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[C
    H](COC(=O)CC)OC(=O)CCC)OC(=O)CCCCCCCC    		 (2R,5S,11R,14R)-5,8,11-trihydroxy-2-(nonanoyloxy)-5,11-dioxido-16-oxo-14-[(propanoyloxy)methyl]-4,6,10,12,15-pentaoxa-5,11-diphosphanonadec-1-yl undecanoate;
    CARDIOLIPIN
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).