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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    15801
    C78
    ZINC000037858823    		 12 C31 H42 N5 O9 P InChI=1S/C31H42N5O9P/c32-
    22-8-6-7-21(17-22)19-44-3
    0(40)35-26(18-20-11-13-23
    (14-12-20)45-46(41,42)43)
    28(38)36-31(15-4-1-5-16-3
    1)29(39)34-25-10-3-2-9-24
    (25)27(33)37/h6-8,11-14,1
    7,24-26H,1-5,9-10,15-16,1
    8-19,32H2,(H2,33,37)(H,34
    ,39)(H,35,40)(H,36,38)(H2
    ,41,42,43)/t24-,25+,26-/m
    0/s1;
    SLNOMHLVQNIGRT-NXCFDTQHSA-N    		 O=C(NC1C(C(=O)N)CCCC1)C4(NC(=O)C(NC(=O)O
    Cc2cccc(N)c2)Cc3ccc(OP(=O)(O)O)cc3)CCCCC
    4; NC(=O)[CH]1CCCC[CH]1NC(=O)C2(CCCCC2)N
    C(=O)[CH](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)
    OCc4cccc(N)c4; c1cc(cc(c1)N)COC(=O)NC(Cc
    2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O
    )NC4CCCCC4C(=O)N; c1cc(cc(c1)N)COC(=O)N[
    C@@H](Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCC
    CC3)C(=O)N[C@@H]4CCCC[C@@H]4C(=O)N; NC(=
    O)[C@H]1CCCC[C@H]1NC(=O)C2(CCCCC2)NC(=O)
    [C@H](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4
    cccc(N)c4    		 [1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC ACID 3-AMINOBENZYLESTER
    15802
    C79    		 0 C23 H23 F3 N6 O S InChI=1S/C23H23F3N6OS/c1-
    2-16-17(11-27)21(32-9-7-1
    5(29)8-10-32)31-22(18(16)
    12-28)34-19(20(30)33)13-3
    -5-14(6-4-13)23(24,25)26/
    h3-6,15,19H,2,7-10,29H2,1
    H3,(H2,30,33)/t19-/m1/s1;
    HCPBFQRBYJPHKZ-LJQANCHMSA-N    		 CCc1c(c(nc(c1C#N)S[C@H](c2ccc(cc2)C(F)(F
    )F)C(=O)N)N3CCC(CC3)N)C#N; CCc1c(c(nc(c1
    C#N)SC(c2ccc(cc2)C(F)(F)F)C(=O)N)N3CCC(C
    C3)N)C#N; CCc1c(C#N)c(S[CH](C(N)=O)c2ccc
    (cc2)C(F)(F)F)nc(N3CCC(N)CC3)c1C#N; FC(F
    )(F)c1ccc(cc1)C(Sc1nc(c(C#N)c(CC)c1C#N)N
    1CCC(N)CC1)C(N)=O; CCc1c(C#N)c(S[C@@H](C
    (N)=O)c2ccc(cc2)C(F)(F)F)nc(N3CCC(N)CC3)
    c1C#N    		 (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acetamide
    15803
    C7A    		 1 C25 H32 Cl N3 O2 InChI=1S/C25H32ClN3O2/c1-
    25(2,3)19-11-13-21(14-12-
    19)29(22(30)16-26)23(18-8
    -7-15-27-17-18)24(31)28-2
    0-9-5-4-6-10-20/h7-8,11-1
    5,17,20,23H,4-6,9-10,16H2
    ,1-3H3,(H,28,31)/t23-/m1/
    s1;
    FMBPORSTYBRWAD-HSZRJFAPSA-N    		 CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)
    C(=O)NC1CCCCC1; CC(C)(C)c1ccc(cc1)N([CH]
    (C(=O)NC2CCCCC2)c3cccnc3)C(=O)CCl; CC(C)
    (C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC3CCCCC3
    )C(=O)CCl; CC(C)(C)c1ccc(cc1)N([C@H](c2c
    ccnc2)C(=O)NC3CCCCC3)C(=O)CCl; CC(C)(C)c
    1ccc(cc1)N([C@@H](C(=O)NC2CCCCC2)c3cccnc
    3)C(=O)CCl    		 N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide
    15804
    C7B
    CHEMBL4303573    		 11 C22 H24 Cl2 N2 O4 InChI=1S/C22H24Cl2N2O4/c2
    3-15-1-9-19(10-2-15)29-13
    -21(27)25-17-5-7-18(8-6-1
    7)26-22(28)14-30-20-11-3-
    16(24)4-12-20/h1-4,9-12,1
    7-18H,5-8,13-14H2,(H,25,2
    7)(H,26,28)/t17-,18-;
    HJGMCDHQPXTGAV-IYARVYRRSA-N    		 Clc1ccc(OCC(=O)N[C@H]2CC[C@@H](CC2)NC(=O
    )COc3ccc(Cl)cc3)cc1; c1cc(ccc1OCC(=O)NC2
    CCC(CC2)NC(=O)COc3ccc(cc3)Cl)Cl; Clc1ccc
    (OCC(=O)N[CH]2CC[CH](CC2)NC(=O)COc3ccc(C
    l)cc3)cc1    		 2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide;
    ISRIB
    15805
    C7C    		 5 C9 H4 Cl N2 O2 S2 InChI=1S/C9H5ClN2O2S2/c10
    -5-1-3-6(4-2-5)15-9-7(8(1
    3)14)11-12-16-9/h1-4H,(H,
    13,14)/p-1;
    NDYKFFAREALEPX-UHFFFAOYSA-M    		 O=C([O-])c2nnsc2Sc1ccc(Cl)cc1; [O-]C(=O)
    c1nnsc1Sc2ccc(Cl)cc2; c1cc(ccc1Sc2c(nns2
    )C(=O)[O-])Cl    		 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate
    15806
    C7G    		 3 C25 H36 N10 O23 P4 InChI=1S/C25H36N10O23P4/c
    26-19-11-21(30-4-28-19)34
    (6-32-11)23-16(39)13(36)8
    (53-23)1-51-61(46,47)58-6
    2(48,49)52-2-9-14(37)17(4
    0)25(55-9)56-18-15(38)10(
    3-50-60(44,45)57-59(41,42
    )43)54-24(18)35-7-33-12-2
    0(27)29-5-31-22(12)35/h4-
    10,13-18,23-25,36-40H,1-3
    H2,(H,44,45)(H,46,47)(H,4
    8,49)(H2,26,28,30)(H2,27,
    29,31)(H2,41,42,43)/t8-,9
    +,10-,13+,14-,15+,16+,17+
    ,18+,23+,24+,25+/m1/s1;
    CSEMRHUJDKFXPV-OATIKAJMSA-N    		 Nc1ncnc2n(cnc12)[C@H]3O[C@H](CO[P](O)(=O
    )O[P](O)(=O)OC[C@@H]4O[C@@H](O[C@H]5[C@@
    H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C
    @@H]5n6cnc7c(N)ncnc67)[C@@H](O)[C@@H]4O)
    [C@H](O)[C@@H]3O; c1nc(c2c(n1)n(cn2)[C@@
    H]3[C@H]([C@H]([C@H](O3)COP(=O)(O)OP(=O)
    (O)OC[C@H]4[C@H]([C@@H]([C@@H](O4)O[C@H]
    5[C@H]([C@H](O[C@@H]5n6cnc7c6ncnc7N)COP(
    =O)(O)OP(=O)(O)O)O)O)O)O)O)N; c1nc(c2c(n
    1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC
    C4C(C(C(O4)OC5C(C(OC5n6cnc7c6ncnc7N)COP(
    =O)(O)OP(=O)(O)O)O)O)O)O)O)N; Nc1ncnc2n(
    cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)
    OC[CH]4O[CH](O[CH]5[CH](O)[CH](CO[P](O)(
    =O)O[P](O)(O)=O)O[CH]5n6cnc7c(N)ncnc67)[
    CH](O)[CH]4O)[CH](O)[CH]3O    		 [(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate;
    DIADPR
    15807
    C7H
    CHEMBL516
    DB00434
    ZINC000000968264    		 1 C21 H21 N InChI=1S/C21H21N/c1-22-14
    -12-18(13-15-22)21-19-8-4
    -2-6-16(19)10-11-17-7-3-5
    -9-20(17)21/h2-11H,12-15H
    2,1H3;
    JJCFRYNCJDLXIK-UHFFFAOYSA-N    		 CN1CCC(=C2c3ccccc3C=Cc4c2cccc4)CC1; CN1C
    CC(CC1)=C2c3ccccc3C=Cc4ccccc24    		 4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine;
    Cyproheptadine
    15808
    C7I
    CHEMBL4869874    		 1 C11 H14 Cl N O3 InChI=1S/C11H14ClNO3/c12-
    10-3-1-8(2-4-10)9(5-6-14)
    7-11(15)13-16/h1-4,9,14,1
    6H,5-7H2,(H,13,15)/t9-/m1
    /s1;
    QBLNQHDMSLPBCU-SECBINFHSA-N    		 c1cc(ccc1C(CCO)CC(=O)NO)Cl; c1cc(ccc1[C@
    H](CCO)CC(=O)NO)Cl; OCC[C@H](CC(=O)NO)c1
    ccc(Cl)cc1; Clc1ccc(cc1)C(CCO)CC(=O)NO;
    OCC[CH](CC(=O)NO)c1ccc(Cl)cc1    		 (3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide
    15809
    C7J
    CHEMBL3426607
    ZINC000223776727    		 2 C27 H36 Cl N3 O7 S InChI=1S/C27H36ClN3O7S/c1
    -17(2)13-31(39(34,35)20-1
    0-8-19(29)9-11-20)14-23(3
    2)22(12-18-6-4-3-5-7-18)3
    0-27(33)38-24-16-37-26-25
    (24)21(28)15-36-26/h3-11,
    17,21-26,32H,12-16,29H2,1
    -2H3,(H,30,33)/t21-,22-,2
    3+,24-,25-,26+/m0/s1;
    YTAPHFBKGOHMDQ-STZAGRCGSA-N    		 O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=
    O)OC2C3C(Cl)COC3OC2)Cc4ccccc4; CC(C)CN(C
    C(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)Cl)O)
    S(=O)(=O)c4ccc(cc4)N; CC(C)CN(CC([C@H](C
    c1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@
    H](CO3)Cl)O)S(=O)(=O)c4ccc(cc4)N; CC(C)C
    N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]
    2CO[C@H]3OC[C@H](Cl)[C@@H]23)[S](=O)(=O)
    c4ccc(N)cc4; CC(C)CN(C[CH](O)[CH](Cc1ccc
    cc1)NC(=O)O[CH]2CO[CH]3OC[CH](Cl)[CH]23)
    [S](=O)(=O)c4ccc(N)cc4    		 (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    15810
    C7K
    ZINC000004521714    		 2 C18 H26 N4 O5 InChI=1S/C18H26N4O5/c23-1
    6(24)10-8-6-4-2-1-3-5-7-9
    -13-19-14-11-12-15(22(25)
    26)18-17(14)20-27-21-18/h
    11-12,19H,1-10,13H2,(H,23
    ,24);
    YPOHVKMXKUSZRL-UHFFFAOYSA-N    		 OC(=O)CCCCCCCCCCCNc1ccc(c2nonc12)[N](=O)
    =O; c1cc(c2c(c1NCCCCCCCCCCCC(=O)O)non2)N
    (=O)=O    		 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid
    15811
    C7L
    CHEMBL2041756
    ZINC000084713238    		 2 C30 H43 N3 O9 S InChI=1S/C30H43N3O9S/c1-2
    0(2)16-33(43(36,37)23-11-
    9-22(31)10-12-23)17-25(34
    )24(15-21-7-5-4-6-8-21)32
    -30(35)42-27-19-41-29-28(
    27)26(18-40-29)39-14-13-3
    8-3/h4-12,20,24-29,34H,13
    -19,31H2,1-3H3,(H,32,35)/
    t24-,25+,26-,27-,28-,29+/
    m0/s1;
    HVEXFKWATSITDD-IAGKRMBSSA-N    		 COCCO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H
    ](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O
    )c4ccc(N)cc4)[C@H]12; CC(C)CN(CC(C(Cc1cc
    ccc1)NC(=O)OC2COC3C2C(CO3)OCCOC)O)S(=O)(
    =O)c4ccc(cc4)N; CC(C)CN(C[C@H]([C@H](Cc1
    ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H]
    (CO3)OCCOC)O)S(=O)(=O)c4ccc(cc4)N; O=S(=
    O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2
    C3C(OCCOC)COC3OC2)Cc4ccccc4; COCCO[CH]1C
    O[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](
    O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)[CH]1
    2    		 (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    15812
    C7M    		 1 C25 H30 Cl N6 O4 S InChI=1S/C25H29ClN6O4S/c1
    -36-21-8-10-22(11-9-21)37
    (34,35)29-16-25(33)23(13-
    18-5-3-2-4-6-18)27-15-19-
    14-20(26)7-12-24(19)32-17
    -28-30-31-32/h2-12,14,17,
    23,25,27,29-31,33H,13,15-
    16H2,1H3/p+1/t23-,25+/m0/
    s1;
    LMFQPEFBZUDVPR-UKILVPOCSA-O    		 COc1ccc(cc1)[S](=O)(=O)NC[C@@H](O)[C@H](
    Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4NNN=C4; O
    =S(=O)(c1ccc(OC)cc1)NCC(O)C(Cc2ccccc2)[N
    H2+]Cc3cc(Cl)ccc3N4C=NNN4; COc1ccc(cc1)S
    (=O)(=O)NCC(C(Cc2ccccc2)[NH2+]Cc3cc(ccc3
    N4C=NNN4)Cl)O; COc1ccc(cc1)S(=O)(=O)NC[C
    @H]([C@H](Cc2ccccc2)[NH2+]Cc3cc(ccc3N4C=
    NNN4)Cl)O; COc1ccc(cc1)[S](=O)(=O)NC[CH]
    (O)[CH](Cc2ccccc2)[NH2+]Cc3cc(Cl)ccc3N4N
    NN=C4    		 (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM;
    INHIBITOR OF THROMBIN
    15813
    C7N    		 1 C21 H21 N O InChI=1S/C21H21NO/c1-22-1
    2-10-16(11-13-22)21-19-5-
    3-2-4-15(19)6-7-17-14-18(
    23)8-9-20(17)21/h2-9,14,2
    3H,10-13H2,1H3;
    SJMZFTTXPYYBAG-UHFFFAOYSA-N    		 CN1CCC(CC1)=C2c3ccccc3C=Cc4cc(O)ccc24; C
    N1CCC(=C2c3ccccc3C=Cc4c2ccc(c4)O)CC1    		 2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol
    15814
    C7O
    CHEMBL4465534    		 2 C21 H23 F2 N5 O4 S2 InChI=1S/C21H23F2N5O4S2/c
    1-20(21(11-33-19(24)28-20
    )4-6-34(30,31)7-5-21)14-8
    -13(2-3-15(14)23)27-18(29
    )16-9-26-17(10-25-16)32-1
    2-22/h2-3,8-10H,4-7,11-12
    H2,1H3,(H2,24,28)(H,27,29
    )/t20-/m1/s1;
    DZTJZUAOGBUBNK-HXUWFJFHSA-N    		 CC1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc
    3F)NC(=O)c4cnc(cn4)OCF; C[C@]1(C2(CCS(=O
    )(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cn
    c(cn4)OCF; C[C]1(N=C(N)SCC12CC[S](=O)(=O
    )CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F; C[C
    @@]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC
    (=O)c4cnc(OCF)cn4)ccc3F    		 N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
    15815
    C7P    		 0 C5 H11 Cl N3 Pt InChI=1S/C5H5N.ClH.2H3N.P
    t/c1-2-4-6-5-3-1;;;;/h1-5
    H;1H;2*1H3;/q;;;;+3/p-1;
    JFCCPKJRZXSLGC-UHFFFAOYSA-M    		 C1=CC=[N](C=C1)[Pt+2]([NH3])([NH3])Cl; N
    .N.Cl[Pt++].c1ccncc1    		 cis-diammine(pyridine)chloroplatinum(II)
    15816
    C7Q    		 2 C25 H26 Cl N3 O3 InChI=1S/C25H26ClN3O3/c26
    -20-14-17-9-10-22(20)32-1
    3-5-1-2-6-18-7-3-4-8-19(1
    8)23(30)28-21(15-17)24(31
    )29-25(16-27)11-12-25/h1,
    3-5,7-10,14,16,21,27H,2,6
    ,11-13,15H2,(H,28,30)(H,2
    9,31)/b5-1+,27-16-/t21-/m
    0/s1;
    CJAUYAHYMUMAOK-WEUOEPLYSA-N    		 Clc1cc2C[C@H](NC(=O)c3ccccc3CC/C=C/COc1c
    c2)C(=O)NC4(CC4)C=N; c1ccc2c(c1)CCC=CCOc
    3ccc(cc3Cl)CC(NC2=O)C(=O)NC4(CC4)C=N; [H
    ]/N=C\C1(CC1)NC(=O)[C@@H]2Cc3ccc(c(c3)Cl
    )OC/C=C/CCc4ccccc4C(=O)N2; Clc1cc2C[CH](
    NC(=O)c3ccccc3CCC=CCOc1cc2)C(=O)NC4(CC4)
    C=N    		 (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
    15817
    C7R    		 0 C9 H14 N3 O6 P S InChI=1S/C9H14N3O6PS/c10-
    7-1-2-12(9(14)11-7)8-3-5(
    13)6(18-8)4-17-19(15,16)2
    0/h1-2,5-6,8,13H,3-4H2,(H
    2,10,11,14)(H2,15,16,20)/
    t5-,6+,8+/m0/s1;
    FHBXKBNKQMSUIJ-SHYZEUOFSA-N    		 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P]
    (O)(S)=O)O2; P(S)(O)(OCC1OC(CC1O)N2C=CC(
    =NC2=O)N)=O; C1C(C(OC1N2C=CC(=NC2=O)N)CO
    P(=O)(O)S)O; C1[C@@H]([C@H](O[C@H]1N2C=C
    C(=NC2=O)N)COP(=O)(O)S)O; NC1=NC(=O)N(C=
    C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(S)=O)O
    2    		 2'-deoxy-5'-O-thiophosphonocytidine;
    2'-deoxy-5'-O-thiophosphonocytidine (thiophospho connection isoform 1)
    15818
    C7S    		 0 C9 H14 N3 O6 P S InChI=1S/C9H14N3O6PS/c10-
    7-1-2-12(9(14)11-7)8-3-5(
    13)6(18-8)4-17-19(15,16)2
    0/h1-2,5-6,8,13H,3-4H2,(H
    2,10,11,14)(H2,15,16,20)/
    t5-,6+,8+/m0/s1;
    FHBXKBNKQMSUIJ-SHYZEUOFSA-N    		 P(=O)(O)(OCC1C(CC(O1)N2C=CC(=NC2=O)N)O)S
    ; NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[
    P](O)(S)=O)O2; C1C(C(OC1N2C=CC(=NC2=O)N)
    COP(=O)(O)S)O; C1[C@@H]([C@H](O[C@H]1N2C
    =CC(=NC2=O)N)COP(=O)(O)S)O; NC1=NC(=O)N(
    C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(S)=O
    )O2    		 2'-deoxy-5'-O-thiophosphonocytidine;
    2'-deoxy-5'-O-thiophosphonocytidine (thiophospho connection isoform 2)
    15819
    C7T
    CHEMBL4107237    		 2 C27 H27 Cl N4 O4 InChI=1S/C27H27ClN4O4/c28
    -21-11-17-3-5-24(21)36-10
    -2-1-9-35-23-6-4-18(19-14
    -30-15-19)13-20(23)25(33)
    31-22(12-17)26(34)32-27(1
    6-29)7-8-27/h1-6,11,13,19
    ,22,30H,7-10,12,14-15H2,(
    H,31,33)(H,32,34)/b2-1+/t
    22-/m0/s1;
    GIZLJBNLBSDHDB-BIWRPXHWSA-N    		 c1cc2c(cc1C[C@H](NC(=O)c3cc(ccc3OC/C=C/C
    O2)C4CNC4)C(=O)NC5(CC5)C#N)Cl; c1cc2c(cc
    1CC(NC(=O)c3cc(ccc3OCC=CCO2)C4CNC4)C(=O)
    NC5(CC5)C#N)Cl; Clc1cc2C[CH](NC(=O)c3cc(
    ccc3OCC=CCOc1cc2)C4CNC4)C(=O)NC5(CC5)C#N
    ; Clc1cc2C[C@H](NC(=O)c3cc(ccc3OC\C=C\CO
    c1cc2)C4CNC4)C(=O)NC5(CC5)C#N    		 (3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
    15820
    C7U
    CHEMBL3426615
    ZINC000230458804    		 2 C29 H37 Cl N4 O8 S InChI=1S/C29H37ClN4O8S/c1
    -17(2)13-34(43(37,38)19-9
    -10-21-24(12-19)41-28(31-
    3)32-21)14-23(35)22(11-18
    -7-5-4-6-8-18)33-29(36)42
    -25-16-40-27-26(25)20(30)
    15-39-27/h4-10,12,17,20,2
    2-23,25-27,35H,11,13-16H2
    ,1-3H3,(H,31,32)(H,33,36)
    /t20-,22-,23+,25-,26-,27+
    /m0/s1;
    NMOHOBUCXYUGEV-UUVBTYKWSA-N    		 CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[C
    H](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5O
    C[CH](Cl)[CH]45; CNc1oc2cc(ccc2n1)[S](=O
    )(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)
    NC(=O)O[C@H]4CO[C@H]5OC[C@H](Cl)[C@@H]45
    ; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2
    C(CO3)Cl)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC;
    CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[
    C@H]2CO[C@@H]3[C@H]2[C@H](CO3)Cl)O)S(=O)
    (=O)c4ccc5c(c4)oc(n5)NC; O=S(=O)(c2cc1oc
    (nc1cc2)NC)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(
    Cl)COC4OC3)Cc5ccccc5    		 (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    15821
    C7V
    CHEMBL4460031    		 6 C20 H15 F3 N4 O2 InChI=1S/C20H15F3N4O2/c1-
    12-10-24-29-17(12)19(28)2
    5-18-15-4-2-3-5-16(15)27(
    26-18)11-13-6-8-14(9-7-13
    )20(21,22)23/h2-10H,11H2,
    1H3,(H,25,26,28);
    KHOZFUGNWQHUQI-UHFFFAOYSA-N    		 Cc1cnoc1C(=O)Nc2nn(Cc3ccc(cc3)C(F)(F)F)c
    4ccccc24; Cc1cnoc1C(=O)Nc2c3ccccc3n(n2)C
    c4ccc(cc4)C(F)(F)F; c1cc(C(F)(F)F)ccc1Cn
    3nc(NC(=O)c2oncc2C)c4ccccc34    		 4-methyl-N-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-indazol-3-yl)-1,2-oxazole-5-carboxamide
    15822
    C7W
    CHEMBL3426614
    ZINC000230458854    		 2 C32 H41 F3 N4 O9 S InChI=1S/C32H41F3N4O9S/c1
    -19(2)15-39(49(42,43)21-9
    -10-22-25(14-21)47-30(36-
    3)37-22)16-24(40)23(13-20
    -7-5-4-6-8-20)38-31(41)48
    -27-18-46-29-28(27)26(17-
    45-29)44-12-11-32(33,34)3
    5/h4-10,14,19,23-24,26-29
    ,40H,11-13,15-18H2,1-3H3,
    (H,36,37)(H,38,41)/t23-,2
    4+,26-,27-,28-,29+/m0/s1;
    GBXWBYHBRMGXSH-DYJLPOQOSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(
    CO3)OCCC(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)oc
    (n5)NC; O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C
    )C)CC(O)C(NC(=O)OC3C4C(OCCC(F)(F)F)COC4O
    C3)Cc5ccccc5; CNc1oc2cc(ccc2n1)[S](=O)(=
    O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(
    =O)O[C@H]4CO[C@H]5OC[C@H](OCCC(F)(F)F)[C
    @@H]45; CNc1oc2cc(ccc2n1)[S](=O)(=O)N(CC
    (C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4
    CO[CH]5OC[CH](OCCC(F)(F)F)[CH]45; CC(C)C
    N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO
    [C@@H]3[C@H]2[C@H](CO3)OCCC(F)(F)F)O)S(=
    O)(=O)c4ccc5c(c4)oc(n5)NC    		 (3R,3aS,4R,6aR)-4-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    15823
    C7X
    CHEMBL4463201    		 1 C23 H21 F2 N5 O2 S InChI=1S/C23H21F2N5O2S/c1
    -23(17(12-33-22(26)30-23)
    14-5-3-2-4-6-14)16-9-15(7
    -8-18(16)25)29-21(31)19-1
    0-28-20(11-27-19)32-13-24
    /h2-11,17H,12-13H2,1H3,(H
    2,26,30)(H,29,31)/t17-,23
    +/m0/s1;
    BCDWEYSMCDBNJS-GAJHUEQPSA-N    		 C[C@]1([C@@H](CSC(=N1)N)c2ccccc2)c3cc(cc
    c3F)NC(=O)c4cnc(cn4)OCF; C[C@@]1(N=C(N)S
    C[C@H]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4
    )ccc3F; CC1(C(CSC(=N1)N)c2ccccc2)c3cc(cc
    c3F)NC(=O)c4cnc(cn4)OCF; C[C]1(N=C(N)SC[
    CH]1c2ccccc2)c3cc(NC(=O)c4cnc(OCF)cn4)cc
    c3F    		 N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
    15824
    C7Y
    CHEMBL3824314
    ZINC000147089716    		 2 C19 H20 N8 InChI=1S/C19H20N8/c1-11(1
    3-4-5-14-15(23-13)6-8-20-
    14)22-19-21-9-7-17(25-19)
    24-18-10-16(26-27-18)12-2
    -3-12/h4-12,20H,2-3H2,1H3
    ,(H3,21,22,24,25,26,27)/t
    11-/m0/s1;
    GUERACYCGKAFOU-NSHDSACASA-N    		 C[C@@H](c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc
    4cc([nH]n4)C5CC5; C[C@H](Nc1nccc(Nc2cc([
    nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4; C[CH](N
    c1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]c
    cc5n4; CC(c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)
    Nc4cc([nH]n4)C5CC5; c1(nc2c(cc1)ncc2)C(C
    )Nc3nccc(n3)Nc5cc(C4CC4)nn5    		 N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
    15825
    C7Z
    ZINC000086007157    		 64 C40 H56 O2 InChI=1S/C40H56O2/c1-29(1
    7-13-19-31(3)21-23-37-33(
    5)25-35(41)27-39(37,7)8)1
    5-11-12-16-30(2)18-14-20-
    32(4)22-24-38-34(6)26-36(
    42)28-40(38,9)10/h11-24,3
    5-36,41-42H,25-28H2,1-10H
    3/b12-11+,17-13+,18-14+,2
    3-21+,24-22+,29-15+,30-16
    +,31-19+,32-20+/t35-,36-/
    m0/s1;
    JKQXZKUSFCKOGQ-ANDPMPNWSA-N    		 CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=
    C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C;
    CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](
    O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2
    (C)C; CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1
    =C(C)C[C@H](O)CC1(C)C)\C=C\C=C(C)\C=C\C2
    =C(C)C[C@H](O)CC2(C)C; CC1=C(C(C[C@H](C1
    )O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/
    C=C(/C=C/C2=C(C[C@@H](CC2(C)C)O)C)\C)\C)
    /C)/C
    15826
    C80
    ZINC000014966174    		 2 C30 H41 N3 O4 InChI=1S/C30H41N3O4/c1-4-
    5-15-32-29(35)22(3)17-28(
    34)26(31)16-21(2)20-37-30
    (36)25-19-33(18-23-11-7-6
    -8-12-23)27-14-10-9-13-24
    (25)27/h6-14,19,21-22,26,
    28,34H,4-5,15-18,20,31H2,
    1-3H3,(H,32,35)/t21-,22+,
    26-,28+/m0/s1;
    XZLFXZZCYRJLTI-PGVSFRRCSA-N    		 CCCCNC(=O)[C@H](C)CC([C@H](C[C@H](C)COC(
    =O)c1cn(c2c1cccc2)Cc3ccccc3)N)O; O=C(NCC
    CC)C(C)CC(O)C(N)CC(C)COC(=O)c2c1ccccc1n(
    c2)Cc3ccccc3; CCCCNC(=O)[C@H](C)C[C@@H](
    O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc
    2)c3ccccc13; CCCCNC(=O)C(C)CC(C(CC(C)COC
    (=O)c1cn(c2c1cccc2)Cc3ccccc3)N)O; CCCCNC
    (=O)[CH](C)C[CH](O)[CH](N)C[CH](C)COC(=O
    )c1cn(Cc2ccccc2)c3ccccc13    		 (2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE
    15827
    C81
    CHEMBL3947537    		 8 C23 H22 F4 N6 O2 InChI=1S/C23H22F4N6O2/c1-
    12-8-17(30-10-16(12)15-4-
    6-28-19(9-15)23(25,26)27)
    14(3)31-21-29-7-5-20(32-2
    1)33-18(13(2)24)11-35-22(
    33)34/h4-10,13-14,18H,11H
    2,1-3H3,(H,29,31,32)/t13-
    ,14-,18+/m0/s1;
    DCGDPJCUIKLTDU-SUNYJGFJSA-N    		 Cc1cc(ncc1c2ccnc(c2)C(F)(F)F)C(C)Nc3nccc
    (n3)N4C(COC4=O)C(C)F; C[CH](F)[CH]1COC(=
    O)N1c2ccnc(N[CH](C)c3cc(C)c(cn3)c4ccnc(c
    4)C(F)(F)F)n2; c2(nccc(N1C(OCC1C(F)C)=O)
    n2)NC(c4ncc(c3ccnc(c3)C(F)(F)F)c(C)c4)C;
    Cc1cc(ncc1c2ccnc(c2)C(F)(F)F)[C@H](C)Nc
    3nccc(n3)N4[C@H](COC4=O)[C@H](C)F; C[C@H
    ](F)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3cc
    (C)c(cn3)c4ccnc(c4)C(F)(F)F)n2    		 (4R)-4-[(1S)-1-fluoroethyl]-3-[2-({(1S)-1-[4-methyl-2'-(trifluoromethyl)[3,4'-bipyridin]-6-yl]ethyl}amino)pyrimidin-4-yl]-1,3-oxazolidin-2-one
    15828
    C82
    CHEMBL4443463    		 2 C8 H7 Cl N4 InChI=1S/C8H7ClN4/c9-6-1-
    3-7(4-2-6)11-8-5-10-13-12
    -8/h1-5H,(H2,10,11,12,13);
    IUTZKZLVPUPHDA-UHFFFAOYSA-N    		 c1cc(ccc1Nc2cnn[nH]2)Cl; Clc1ccc(Nc2[nH]
    nnc2)cc1    		 ~{N}-(4-chlorophenyl)-1~{H}-1,2,3-triazol-5-amine
    15829
    C83
    CHEMBL4557670    		 1 C18 H18 F3 N5 O2 S InChI=1S/C18H18F3N5O2S/c1
    -9-15(21)18(2,26-17(22)29
    -9)11-5-10(3-4-12(11)20)2
    5-16(27)13-6-24-14(7-23-1
    3)28-8-19/h3-7,9,15H,8H2,
    1-2H3,(H2,22,26)(H,25,27)
    /t9-,15+,18-/m1/s1;
    JWJQXZNLFNMIHE-AHRODOEDSA-N    		 CC1C(C(N=C(S1)N)(C)c2cc(ccc2F)NC(=O)c3cn
    c(cn3)OCF)F; C[C@H]1SC(=N[C@@](C)([C@H]1
    F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N; C[C@
    @H]1[C@@H]([C@@](N=C(S1)N)(C)c2cc(ccc2F)
    NC(=O)c3cnc(cn3)OCF)F; C[CH]1SC(=N[C](C)
    ([CH]1F)c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N    		 N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
    15830
    C84    		 2 C21 H34 N6 O16 P2 InChI=1S/C21H34N6O16P2/c1
    -7(2)12(30)15(33)19(34)26
    -45(38,39)42-10-3-8(29)20
    (41-10)27-6-24-11-17(22-5
    -23-18(11)27)25-44(36,37)
    43-16-14(32)13(31)9(4-28)
    40-21(16)35/h5-10,12-16,2
    0-21,28-33,35H,3-4H2,1-2H
    3,(H2,26,34,38,39)(H2,22,
    23,25,36,37)/t8-,9+,10+,1
    2-,13+,14-,15+,16+,20+,21
    +/m0/s1;
    KOMSNTWZRZGGEF-AIJJVVIGSA-N    		 CC(C)[CH](O)[CH](O)C(=O)N[P](O)(=O)O[CH]
    1C[CH](O)[CH](O1)n2cnc3c(N[P](O)(=O)O[CH
    ]4[CH](O)O[CH](CO)[CH](O)[CH]4O)ncnc23;
    CC(C)[C@H](O)[C@@H](O)C(=O)N[P](O)(=O)O[
    C@@H]1C[C@H](O)[C@@H](O1)n2cnc3c(N[P](O)
    (=O)O[C@H]4[C@H](O)O[C@H](CO)[C@@H](O)[C
    @@H]4O)ncnc23; CC(C)[C@@H]([C@H](C(=O)NP
    (=O)(O)O[C@@H]1C[C@@H]([C@@H](O1)n2cnc3c
    2ncnc3NP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@H
    ](O[C@H]4O)CO)O)O)O)O)O; CC(C)C(C(C(=O)N
    P(=O)(O)OC1CC(C(O1)n2cnc3c2ncnc3NP(=O)(O
    )OC4C(C(C(OC4O)CO)O)O)O)O)O    		 [(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-N-[9-[(2R,3S,5R)-5-[[[(2R,3S)-4-methyl-2,3-bis(oxidanyl)pentanoyl]amino]-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]purin-6-yl]phosphonamidic acid;
    Agrocin 84 (beta-D-glucopyranose form)
    15831
    C85
    CHEMBL233149
    DB07534
    ZINC000004976875    		 2 C14 H11 N3 O4 S2 InChI=1S/C14H11N3O4S2/c15
    -14-17-13(18)12(22-14)7-9
    -3-6-11(21-9)8-1-4-10(5-2
    -8)23(16,19)20/h1-7H,(H2,
    15,17,18)(H2,16,19,20)/b1
    2-7-;
    BKUMVXIXUVYKDQ-GHXNOFRVSA-N    		 N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(
    =N)NC3=O; [H]N=C1NC(=O)C(=Cc2ccc(o2)c3cc
    c(cc3)S(=O)(=O)N)S1; N[S](=O)(=O)c1ccc(c
    c1)c2oc(cc2)C=C3SC(=N)NC3=O; O=C1C(\SC(=
    [N@H])N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)N)cc
    3; [H]/N=C/1\NC(=O)C(=Cc2ccc(o2)c3ccc(cc
    3)S(=O)(=O)N)S1    		 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZENESULFONAMIDE
    15832
    C86    		 1 C18 H16 F5 N5 O2 S InChI=1S/C18H16F5N5O2S/c1
    -17(5-13(18(21,22)23)31-1
    6(24)28-17)10-4-9(2-3-11(
    10)20)27-15(29)12-6-26-14
    (7-25-12)30-8-19/h2-4,6-7
    ,13H,5,8H2,1H3,(H2,24,28)
    (H,27,29)/t13-,17-/m0/s1;
    JRPAQOLQALFUAQ-GUYCJALGSA-N    		 C[C@]1(C[C@H](SC(=N1)N)C(F)(F)F)c2cc(ccc
    2F)NC(=O)c3cnc(cn3)OCF; CC1(CC(SC(=N1)N)
    C(F)(F)F)c2cc(ccc2F)NC(=O)c3cnc(cn3)OCF;
    C[C]1(C[CH](SC(=N1)N)C(F)(F)F)c2cc(NC(=
    O)c3cnc(OCF)cn3)ccc2F; C[C@]1(C[C@H](SC(
    =N1)N)C(F)(F)F)c2cc(NC(=O)c3cnc(OCF)cn3)
    ccc2F    		 N-[3-[(4S,6S)-2-azanyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide
    15833
    C87
    CHEMBL1078178
    DB11763
    ZINC000043199890    		 3 C23 H22 N6 O2 InChI=1S/C23H22N6O2/c24-1
    0-12-25-22(30)18-3-1-17(2
    -4-18)21-9-11-26-23(28-21
    )27-19-5-7-20(8-6-19)29-1
    3-15-31-16-14-29/h1-9,11H
    ,12-16H2,(H,25,30)(H,26,2
    7,28);
    ZVHNDZWQTBEVRY-UHFFFAOYSA-N    		 O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4
    CCOCC4)n2; c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3
    )N4CCOCC4)C(=O)NCC#N    		 Momelotinib
    15834
    C88
    CHEMBL2030558
    ZINC000084669858    		 1 C19 H24 N6 O InChI=1S/C19H24N6O/c1-12-
    9-14(3-4-15(12)26-2)17-16
    -18(20)22-11-23-19(16)25(
    24-17)10-13-5-7-21-8-6-13
    /h3-4,9,11,13,21H,5-8,10H
    2,1-2H3,(H2,20,22,23);
    MQULVMDBNSSIMR-UHFFFAOYSA-N    		 COc1ccc(cc1C)c2nn(CC3CCNCC3)c4ncnc(N)c24
    ; n1c(c2c(nc1)n(nc2c3ccc(OC)c(c3)C)CC4CC
    NCC4)N; Cc1cc(ccc1OC)c2c3c(ncnc3n(n2)CC4
    CCNCC4)N    		 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    15835
    C89    		 1 C28 H27 N5 O2 InChI=1S/C28H27N5O2/c1-30
    -12-14-32(15-13-30)27(34)
    21-7-3-6-19(16-21)18-33-2
    3-10-4-9-22-25(23)24(31(2
    )28(22)35)17-20-8-5-11-29
    -26(20)33/h3-11,16-17H,12
    -15,18H2,1-2H3;
    JRPANEMUMWGKLR-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2cccc(c2)CN3c4cccc5c4C(
    =Cc6c3nccc6)N(C5=O)C; CN1CCN(CC1)C(=O)c2
    cccc(CN3c4cccc5C(=O)N(C)C(=Cc6cccnc36)c4
    5)c2    		 1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,2a1,5a,6-tetrahydro-2H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-2-one
    15836
    C8A
    CHEMBL198013
    ZINC000013673771    		 1 C14 H17 N O6 P2 InChI=1S/C14H17NO6P2/c16-
    22(17,18)14(23(19,20)21)1
    5-13-8-6-12(7-9-13)10-11-
    4-2-1-3-5-11/h1-9,14-15H,
    10H2,(H2,16,17,18)(H2,19,
    20,21);
    UUWAWXLKQDUPIO-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=O)(
    O)O; O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[
    P](O)(O)=O; c2(Cc1ccccc1)ccc(NC(P(O)(O)=
    O)P(O)(=O)O)cc2    		 {[(4-benzylphenyl)amino]methylene}bis(phosphonic acid)
    15837
    C8B
    CHEMBL2270639
    ZINC000014765775    		 1 C22 H22 N4 O5 InChI=1S/C22H22N4O5/c1-24
    -18(11-15-13-23-16-9-6-10
    -17(19(15)16)26(30)31)20(
    27)25(2)22(29,21(24)28)12
    -14-7-4-3-5-8-14/h3-10,13
    ,18,23,29H,11-12H2,1-2H3/
    t18-,22+/m0/s1;
    PCCPGPMTZJOQFC-PGRDOPGGSA-N    		 CN1C(C(=O)N(C(C1=O)(Cc2ccccc2)O)C)Cc3c[n
    H]c4c3c(ccc4)[N+](=O)[O-]; CN1[C@@H](Cc2
    c[nH]c3cccc(c23)[N+]([O-])=O)C(=O)N(C)[C
    @@](O)(Cc4ccccc4)C1=O; CN1[C@H](C(=O)N([
    C@](C1=O)(Cc2ccccc2)O)C)Cc3c[nH]c4c3c(cc
    c4)[N+](=O)[O-]; CN1[CH](Cc2c[nH]c3cccc(
    c23)[N+]([O-])=O)C(=O)N(C)[C](O)(Cc4cccc
    c4)C1=O    		 (3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione
    15838
    C8C
    CHEMBL236777
    DB07535
    ZINC000028826876    		 1 C14 H14 N4 O InChI=1S/C14H14N4O/c15-14
    -17-11(8-13(19)18-14)4-2-
    9-1-3-10-5-6-16-12(10)7-9
    /h1,3,5-8,16H,2,4H2,(H3,1
    5,17,18,19);
    VRAZIAJSKFRSIP-UHFFFAOYSA-N    		 c1cc(cc2c1cc[nH]2)CCC3=CC(=O)NC(=N3)N; O
    =C1C=C(N=C(N)N1)CCc2ccc3c(c2)ncc3; NC1=N
    C(=CC(=O)N1)CCc2ccc3cc[nH]c3c2    		 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one
    15839
    C8D    		 2 C29 H40 B N4 O8 InChI=1S/C29H40BN4O8/c1-2
    9(2,3)24(33-28(38)42-19-9
    -5-6-10-19)27(37)34-17-20
    (16-22(34)25(36)32-23(13-
    15-35)30(39)40)41-26-21-1
    1-7-4-8-18(21)12-14-31-26
    /h4,7-8,11-12,14,19-20,22
    -24,35,39H,5-6,9-10,13,15
    -17H2,1-3H3,(H,32,36)(H,3
    3,38)/q-1/t20-,22+,23+,24
    -/m1/s1;
    COHYIEQRPXQCHT-AYVPJYCDSA-N    		 B([C@H](CCO)NC(=O)[C@@H]1C[C@H](CN1C(=O)
    [C@H](C(C)(C)C)NC(=O)OC2CCCC2)Oc3c4ccccc
    4ccn3)(O)[O-]; CC(C)(C)[C@H](NC(=O)OC1CC
    CC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C
    CO)B(O)[O-])Oc3nccc4ccccc34; CC(C)(C)[CH
    ](NC(=O)OC1CCCC1)C(=O)N2C[CH](C[CH]2C(=O
    )N[CH](CCO)B(O)[O-])Oc3nccc4ccccc34; B(C
    (CCO)NC(=O)C1CC(CN1C(=O)C(C(C)(C)C)NC(=O
    )OC2CCCC2)Oc3c4ccccc4ccn3)(O)[O-]; O=C(N
    3C(C(=O)NC(B([O-])O)CCO)CC(Oc1nccc2c1ccc
    c2)C3)C(NC(=O)OC4CCCC4)C(C)(C)C    		 N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE
    15840
    C8E
    DB04233
    ZINC000014881140    		 899 C16 H34 O5 InChI=1S/C16H34O5/c1-2-3-
    4-5-6-7-9-18-11-13-20-15-
    16-21-14-12-19-10-8-17/h1
    7H,2-16H2,1H3;
    FEOZZFHAVXYAMB-UHFFFAOYSA-N    		 O(CCCCCCCC)CCOCCOCCOCCO; CCCCCCCCOCCOCCO
    CCOCCO    		 (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
    15841
    C8F
    CHEMBL1231634
    ZINC000058632869    		 1 C38 H66 F N O9 InChI=1S/C38H66FNO9/c1-2-
    3-4-5-6-7-8-9-10-11-14-17
    -20-31(42)34(44)30(27-48-
    38-37(47)36(46)35(45)32(2
    6-41)49-38)40-33(43)21-18
    -15-12-13-16-19-28-22-24-
    29(39)25-23-28/h22-25,30-
    32,34-38,41-42,44-47H,2-2
    1,26-27H2,1H3,(H,40,43)/t
    30-,31+,32+,34-,35-,36-,3
    7+,38-/m0/s1;
    FBUHIWMNUBFIJZ-ZORUMLJWSA-N    		 CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)
    O)O)NC(=O)CCCCCCCc2ccc(cc2)F)O)O; CCCCCC
    CCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](
    CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCc2c
    cc(F)cc2; CCCCCCCCCCCCCC[C@H]([C@H]([C@H
    ](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C
    O)O)O)O)NC(=O)CCCCCCCc2ccc(cc2)F)O)O; Fc
    1ccc(cc1)CCCCCCCC(=O)NC(COC2OC(C(O)C(O)C
    2O)CO)C(O)C(O)CCCCCCCCCCCCCC; CCCCCCCCCC
    CCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@
    H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCC
    CCCc2ccc(F)cc2    		 8-(4-fluorophenyl)-N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}octanamide;
    (2S,3S,4R)-N-4-FLUOROPHENYLOCTANOYL- 1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
    15842
    C8G    		 2 C18 H24 Cl2 N4 O3 InChI=1S/C18H24Cl2N4O3/c1
    -2-17(26)24-10-12(11-24)2
    2-3-5-23(6-4-22)18(27)9-2
    1-15-7-13(19)14(20)8-16(1
    5)25/h7-8,12,21,25H,2-6,9
    -11H2,1H3;
    JZGAPYVXPKOQIL-UHFFFAOYSA-N    		 CCC(=O)N1CC(C1)N2CCN(CC2)C(=O)CNc3cc(c(c
    c3O)Cl)Cl; CCC(=O)N1CC(C1)N2CCN(CC2)C(=O
    )CNc3cc(Cl)c(Cl)cc3O; O=C(N1CC(C1)N3CCN(
    C(CNc2c(cc(c(c2)Cl)Cl)O)=O)CC3)CC    		 1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one
    15843
    C8H
    ZINC000014765804    		 1 C22 H22 N4 O4 InChI=1S/C22H22N4O4/c1-24
    -18(11-14-7-4-3-5-8-14)21
    (27)25(2)19(22(24)28)12-1
    5-13-23-16-9-6-10-17(20(1
    5)16)26(29)30/h3-10,13,18
    -19,23H,11-12H2,1-2H3/t18
    -,19-/m0/s1;
    GJJXGBLNXDIHIQ-OALUTQOASA-N    		 CN1[CH](Cc2ccccc2)C(=O)N(C)[CH](Cc3c[nH]
    c4cccc(c34)[N+]([O-])=O)C1=O; CN1C(C(=O)
    N(C(C1=O)Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-]
    )C)Cc4ccccc4; CN1[C@H](C(=O)N([C@H](C1=O
    )Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-])C)Cc4cc
    ccc4; CN1[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H
    ](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O    		 (3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione
    15844
    C8I
    CHEMBL4847636    		 1 C11 H14 Cl N O3 InChI=1S/C11H14ClNO3/c12-
    10-3-1-8(2-4-10)9(5-6-14)
    7-11(15)13-16/h1-4,9,14,1
    6H,5-7H2,(H,13,15)/t9-/m0
    /s1;
    QBLNQHDMSLPBCU-VIFPVBQESA-N    		 c1cc(ccc1C(CCO)CC(=O)NO)Cl; OCC[C@@H](CC
    (=O)NO)c1ccc(Cl)cc1; Clc1ccc(cc1)C(CCO)C
    C(=O)NO; c1cc(ccc1[C@@H](CCO)CC(=O)NO)Cl
    ; OCC[CH](CC(=O)NO)c1ccc(Cl)cc1    		 (3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide
    15845
    C8J    		 0 C24 H32 N8 O6 InChI=1S/C24H32N8O6/c25-1
    5(24(36)37)5-2-7-31(8-6-1
    3-3-1-4-14(9-13)21(27)35)
    10-16-18(33)19(34)23(38-1
    6)32-12-30-17-20(26)28-11
    -29-22(17)32/h1,3-4,9,11-
    12,15-16,18-19,23,33-34H,
    2,5-8,10,25H2,(H2,27,35)(
    H,36,37)(H2,26,28,29)/t15
    -,16-,18-,19-,23-/m1/s1;
    HSCPXDPGPWYINM-AXKRAVOISA-N    		 c1cc(cc(c1)C(=O)N)CCN(CCCC(C(=O)O)N)CC2C
    (C(C(O2)n3cnc4c3ncnc4N)O)O; c1cc(cc(c1)C
    (=O)N)CCN(CCC[C@H](C(=O)O)N)C[C@@H]2[C@H
    ]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; c1
    2ncnc(c1ncn2C3OC(C(C3O)O)CN(CCCC(N)C(O)=
    O)CCc4cccc(C(N)=O)c4)N; N[CH](CCCN(CCc1c
    ccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O)
    n3cnc4c(N)ncnc34)C(O)=O; N[C@H](CCCN(CCc
    1cccc(c1)C(N)=O)C[C@H]2O[C@H]([C@H](O)[C
    @@H]2O)n3cnc4c(N)ncnc34)C(O)=O    		 (2~{R})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid
    15846
    C8K    		 1 C14 H10 Br F N2 O3 InChI=1S/C14H10BrFN2O3/c1
    5-9-4-10(16)13(17-6-9)14(
    19)18-5-8-1-2-11-12(3-8)2
    1-7-20-11/h1-4,6H,5,7H2,(
    H,18,19);
    NBPWKDCTKUAUCU-UHFFFAOYSA-N    		 c1cc2c(cc1CNC(=O)c3c(cc(cn3)Br)F)OCO2; F
    c1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2    		 ~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide
    15847
    C8L    		 1 C48 H48 N32 O16 InChI=1S/C48H48N32O16/c81
    -33-49-1-50-18-20-54(34(5
    0)82)4-58-22-24-62(38(58)
    86)8-66-26-28-70(42(66)90
    )12-74-30-32-78(46(74)94)
    15-77-31-29-73(45(77)93)1
    1-69-27-25-65(41(69)89)7-
    61-23-21-57(37(61)85)3-53
    (33)19-17(49)51-2-52(18)3
    6(84)56(20)6-60(22)40(88)
    64(24)10-68(26)44(92)72(2
    8)14-76(30)48(96)80(32)16
    -79(31)47(95)75(29)13-71(
    27)43(91)67(25)9-63(23)39
    (87)59(21)5-55(19)35(51)8
    3/h17-32H,1-16H2/t17-,18+
    ,19+,20-,21-,22+,23+,24-,
    25-,26+,27+,28-,29-,30+,3
    1+,32-;
    CONWISUOKHSUDR-LBCLZKRDSA-N    		 O=C1[N@@]2C[N@]3C4C5[N@@](C[N@]6C7C8[N@@
    ](C[N@]9C%10C%11[N@@](C[N@]%12C%13C%14[N
    @@](C[N@]%15C%16C%17[N@@](C[N@]%18C%19C%
    20[N@@](C[N@]%21C%22C%23[N@@](C[N@]1C%24
    C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11
    CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%
    20CN%22C(=O)N%23CN%24C%25=O)C%21=O)C%18=
    O)C%15=O)C%12=O)C9=O)C6=O)C3=O; O=C1[N]2
    C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C%10C%11[
    N](C[N]%12C%13C%14[N](C[N]%15C%16C%17[N]
    (C[N]%18C%19C%20[N](C[N]%21C%22C%23[N](C
    [N]1C%24C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C
    (=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%1
    9C(=O)N%20CN%22C(=O)N%23CN%24C%25=O)C%21
    =O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O;
    C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8
    =O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5
    C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17
    C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N
    2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%1
    4CN%15C(=O)N%16CN%17C1=O    		 Cucurbit[8]uril
    15848
    C8M
    CHEMBL462656
    ZINC000040392129    		 2 C15 H23 N7 O4 InChI=1S/C15H23N7O4/c1-7-
    20-10-13(17)18-6-19-14(10
    )22(7)15-12(25)11(24)8(26
    -15)5-21(2)4-3-9(16)23/h6
    ,8,11-12,15,24-25H,3-5H2,
    1-2H3,(H2,16,23)(H2,17,18
    ,19)/t8-,11-,12-,15-/m1/s
    1;
    MAQWABZHWBDHHD-PMXXHBEXSA-N    		 Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCC(=O)N)
    O)O)N; O=C(N)CCN(C)CC3OC(n2c(nc1c(ncnc12
    )N)C)C(O)C3O; CN(CCC(N)=O)C[CH]1O[CH]([C
    H](O)[CH]1O)n2c(C)nc3c(N)ncnc23; CN(CCC(
    N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(
    C)nc3c(N)ncnc23; Cc1nc2c(ncnc2n1[C@H]3[C
    @@H]([C@@H]([C@H](O3)C[N@@](C)CCC(=O)N)O
    )O)N    		 3-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]propanamid e;
    5'-[(2-carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine
    15849
    C8N    		 2 C21 H21 N2 O3 S InChI=1S/C21H20N2O3S/c1-2
    2(2)19-15(10-14-8-5-7-13-
    6-3-4-9-16(13)14)11-18(24
    )23-17(21(25)26)12-27-20(
    19)23/h3-9,11,17H,10,12H2
    ,1-2H3,(H,25,26)/p+1/t17-
    /m1/s1;
    BCEJXMPUFHXHBT-QGZVFWFLSA-O    		 C[NH+](C)C1=C2SC[C@@H](N2C(=O)C=C1Cc3ccc
    c4ccccc34)C(O)=O; C[NH+](C)C1=C2N([C@H](
    CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4; C[N
    H+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc4ccc
    cc34)C(O)=O; C[NH+](C)C1=C2N(C(CS2)C(=O)
    O)C(=O)C=C1Cc3cccc4c3cccc4    		 [(3~{S})-3-carboxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
    15850
    C8O
    ZINC000004313545    		 2 C9 H11 N3 O4 InChI=1S/C9H11N3O4/c10-3-
    4-11-8-2-1-6(12(15)16)5-7
    (8)9(13)14/h1-2,5,11H,3-4
    ,10H2,(H,13,14);
    PGIQBPZLZVDGHP-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)O)NCCN; NCCN
    c1ccc(cc1C(O)=O)[N+]([O-])=O    		 2-(2-azanylethylamino)-5-nitro-benzoic acid
    15851
    C8P
    CHEMBL260403
    ZINC000049952316    		 2 C38 H67 N O9 InChI=1S/C38H67NO9/c1-2-3
    -4-5-6-7-8-9-10-11-14-20-
    25-31(41)34(43)30(28-47-3
    8-37(46)36(45)35(44)32(27
    -40)48-38)39-33(42)26-21-
    15-12-13-17-22-29-23-18-1
    6-19-24-29/h16,18-19,23-2
    4,30-32,34-38,40-41,43-46
    H,2-15,17,20-22,25-28H2,1
    H3,(H,39,42)/t30-,31+,32+
    ,34-,35-,36-,37+,38-/m0/s
    1;
    YEKLGTQAMSELFI-ZORUMLJWSA-N    		 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]
    1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC
    (=O)CCCCCCCc2ccccc2)O)O; CCCCCCCCCCCCCC[
    C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO
    )[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc2
    ccccc2; O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O
    )C(O)CCCCCCCCCCCCCC)CCCCCCCc2ccccc2; CCC
    CCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O
    )NC(=O)CCCCCCCc2ccccc2)O)O; CCCCCCCCCCCC
    CC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH
    ](O)[CH](O)[CH]1O)NC(=O)CCCCCCCc2ccccc2    		 N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-8-phenyloctanamide;
    (2S,3S,4R)-N-PHENYLOCTANOYL-1-[(ALPHA-D-GALACTOPYRANOSYL)OXY]-2-AMINO-OCTADECANE-3,4-DIOL
    15852
    C8Q
    CHEMBL2079292
    ZINC000084672585    		 2 C20 H17 N O4 S InChI=1S/C20H17NO4S/c1-25
    -18-14(9-13-7-4-6-12-5-2-
    3-8-15(12)13)10-17(22)21-
    16(20(23)24)11-26-19(18)2
    1/h2-8,10,16H,9,11H2,1H3,
    (H,23,24)/t16-/m0/s1;
    PPMCZEBJGJNUJF-INIZCTEOSA-N    		 COC1=C2N([C@@H](CS2)C(=O)O)C(=O)C=C1Cc3c
    ccc4c3cccc4; COC1=C2SC[CH](N2C(=O)C=C1Cc
    3cccc4ccccc34)C(O)=O; COC1=C2SC[C@H](N2C
    (=O)C=C1Cc3cccc4ccccc34)C(O)=O; COC1=C2N
    (C(CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4    		 (3~{R})-8-methoxy-7-(naphthalen-1-ylmethyl)-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
    15853
    C8R
    ZINC000103535653    		 2 C15 H21 N5 O14 P2 InChI=1S/C15H21N5O14P2/c1
    6-15-18-6-11-17-3-19(12(6
    )25)13-9(23)7(21)4(32-13)
    1-30-35(26,27)34-36(28,29
    )31-2-5-8(22)10(24)14(33-
    5)20(11)15/h3-5,7-10,13-1
    4,21-24H,1-2H2,(H2,16,18)
    (H,26,27)(H,28,29)/t4-,5-
    ,7-,8-,9-,10-,13-,14-/m1/
    s1;
    RNYBVHDVCKIICB-AIKIOGRUSA-N    		 C1C2C(C(C(O2)n3c4c(nc3N)C(=O)N(C=N4)C5C(
    C(C(O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O; C1
    [C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(nc3N)
    C(=O)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5
    )COP(=O)(OP(=O)(O1)O)O)O)O)O)O; Nc1nc2C(
    =O)[N]3C=Nc2n1[CH]4O[CH](CO[P](O)(=O)O[P
    ](O)(=O)OC[CH]5O[CH]3[CH](O)[CH]5O)[CH](
    O)[CH]4O; O=C2N3C=Nc1n(c(nc12)N)C5OC(COP
    (=O)(O)OP(=O)(O)OCC4OC3C(O)C4O)C(O)C5O;
    Nc1nc2C(=O)[N@]3C=Nc2n1[C@@H]4O[C@H](CO[
    P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@@H]3[C@H
    ](O)[C@@H]5O)[C@@H](O)[C@H]4O    		 8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose
    15854
    C8S    		 2 C18 H29 N3 O3 InChI=1S/C18H29N3O3/c19-6
    -12-1-11-2-13(11)21(12)15
    (22)14(20)16-3-10-4-17(23
    ,7-16)9-18(24,5-10)8-16/h
    10-14,23-24H,1-9,19-20H2/
    t10-,11-,12+,13+,14-,16-,
    17+,18-/m1/s1;
    NFCLGRKAEZJOPE-KAARGAEXSA-N    		 NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N
    )C34CC5C[C@](O)(C[C@](O)(C5)C3)C4; C1C2C
    C2N(C1CN)C(=O)C(C34CC5CC(C3)(CC(C5)(C4)O
    )O)N; C1[C@@H]2C[C@@H]2N([C@@H]1CN)C(=O)
    [C@H](C34CC5C[C@](C3)(C[C@@](C5)(C4)O)O)
    N; NC[CH]1C[CH]2C[CH]2N1C(=O)[CH](N)C34C
    C5C[C](O)(C[C](O)(C5)C3)C4; C1C2(CC3(CC1
    (CC(C2)C3)C(N)C(N4C(CC5C4C5)CN)=O)O)O    		 (2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one
    15855
    C8U
    CHEMBL513599
    ZINC000100001883    		 3 C16 H15 F3 N2 O4 InChI=1S/C16H15F3N2O4/c1-
    8-12(15(22)25-3)13(14(21(
    23)24)9(2)20-8)10-6-4-5-7
    -11(10)16(17,18)19/h4-7,1
    3,20H,1-3H3/t13-/m0/s1;
    ZFLWDHHVRRZMEI-ZDUSSCGKSA-N    		 COC(=O)C1=C(C)NC(=C([CH]1c2ccccc2C(F)(F)
    F)[N](=O)=O)C; COC(=O)C1=C(C)NC(=C([C@H]
    1c2ccccc2C(F)(F)F)[N](=O)=O)C; CC1=C(C(C
    (=C(N1)C)N(=O)=O)c2ccccc2C(F)(F)F)C(=O)O
    C; CC1=C([C@@H](C(=C(N1)C)N(=O)=O)c2cccc
    c2C(F)(F)F)C(=O)OC    		 methyl (4~{S})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
    15856
    C8V    		 6 C13 H23 N5 O7 S InChI=1S/C13H23N5O7S/c19-
    8-18-7-10(17-25-26(22,23)
    24)3-4-11(18)13(21)16-15-
    12(20)9-2-1-5-14-6-9/h8-1
    1,14,17H,1-7H2,(H,15,20)(
    H,16,21)(H,22,23,24)/t9-,
    10-,11+/m1/s1;
    KMYLRFCWFBWPGR-MXWKQRLJSA-N    		 O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)
    NNC(=O)[CH]2CCCNC2; C1CC(CNC1)C(=O)NNC(=
    O)C2CCC(CN2C=O)NOS(=O)(=O)O; O[S](=O)(=O
    )ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)[
    C@@H]2CCCNC2; O=S(ONC1CN(C=O)C(CC1)C(=O)
    NNC(C2CNCCC2)=O)(O)=O; C1C[C@H](CNC1)C(=
    O)NNC(=O)[C@@H]2CC[C@H](CN2C=O)NOS(=O)(=
    O)O    		 (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide;
    OPEN FORM - Zidebactam
    15857
    C8W    		 1 C20 H19 N5 O5 S InChI=1S/C20H19N5O5S/c1-2
    9-11-5-4-9(7-12(11)30-6-2
    -3-13(26)27)14-10(8-21)18
    (23)25-20-15(14)16(22)17(
    31-20)19(24)28/h4-5,7H,2-
    3,6,22H2,1H3,(H2,23,25)(H
    2,24,28)(H,26,27);
    AOCGBLZWUILERQ-UHFFFAOYSA-N    		 COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(
    C(N)=O)c(N)c23; COc1ccc(cc1OCCCC(=O)O)c2
    c(c(nc3c2c(c(s3)C(=O)N)N)N)C#N    		 4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid
    15858
    C8X
    ZINC000002040111    		 3 C12 H14 O6 InChI=1S/C12H14O6/c13-5-7
    -17-11(15)9-1-2-10(4-3-9)
    12(16)18-8-6-14/h1-4,13-1
    4H,5-8H2;
    QPKOBORKPHRBPS-UHFFFAOYSA-N    		 OCCOC(=O)c1ccc(cc1)C(=O)OCCO; c1cc(ccc1C
    (=O)OCCO)C(=O)OCCO    		 bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;
    bis(2-hydroxyethyl) terephthalate
    15859
    C8Y    		 6 C7 H11 N3 O5 S InChI=1S/C7H11N3O5S/c8-3-
    7-2-1-6(4-10(7)5-11)9-15-
    16(12,13)14/h5-7,9H,1-2,4
    H2,(H,12,13,14)/t6-,7+/m1
    /s1;
    QMRJJHLCVKRXGQ-RQJHMYQMSA-N    		 O=S(O)(=O)ONC1CCC(C#N)N(C=O)C1; C1CC(N(C
    C1NOS(=O)(=O)O)C=O)C#N; O[S](=O)(=O)ON[C
    H]1CC[CH](C#N)N(C1)C=O; C1C[C@H](N(C[C@@
    H]1NOS(=O)(=O)O)C=O)C#N; O[S](=O)(=O)ON[
    C@@H]1CC[C@@H](C#N)N(C1)C=O    		 (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile;
    open form - WCK 4234
    15860
    C8Z    		 2 C17 H17 N3 InChI=1S/C17H17N3/c1-2-5-
    13(6-3-1)15-7-4-12-20(15)
    16-9-11-19-17-14(16)8-10-
    18-17/h1-3,5-6,8-11,15H,4
    ,7,12H2,(H,18,19)/t15-/m1
    /s1;
    GUMMAYIOLPYJKE-OAHLLOKOSA-N    		 c1ccc(cc1)C2CCCN2c3ccnc4c3cc[nH]4; C1C[C
    H](N(C1)c2ccnc3[nH]ccc23)c4ccccc4; c1ccc
    (cc1)[C@H]2CCCN2c3ccnc4c3cc[nH]4; C1C[C@
    @H](N(C1)c2ccnc3[nH]ccc23)c4ccccc4    		 4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine
    15861
    C90
    CHEMBL260091
    DB07536
    ZINC000029049396    		 5 C24 H27 N3 O5 InChI=1S/C24H27N3O5/c1-17
    (28)22(24(30)26-31)25-23(
    29)21-10-8-19(9-11-21)3-2
    -18-4-6-20(7-5-18)16-27-1
    2-14-32-15-13-27/h4-11,17
    ,22,28,31H,12-16H2,1H3,(H
    ,25,29)(H,26,30)/t17-,22+
    /m1/s1;
    FQYBTYFKOHPWQT-VGSWGCGISA-N    		 C[CH](O)[CH](NC(=O)c1ccc(cc1)C#Cc2ccc(CN
    3CCOCC3)cc2)C(=O)NO; C[C@@H](O)[C@H](NC(
    =O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O
    )NO; C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(c
    c1)C#Cc2ccc(cc2)CN3CCOCC3)O; CC(C(C(=O)N
    O)NC(=O)c1ccc(cc1)C#Cc2ccc(cc2)CN3CCOCC3
    )O; O=C(NO)C(NC(=O)c3ccc(C#Cc1ccc(cc1)CN
    2CCOCC2)cc3)C(O)C    		 N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide
    15862
    C91
    CHEMBL1957258
    ZINC000070463261    		 30 C24 H18 N4 O InChI=1S/C24H18N4O/c29-23
    (26-19-13-12-17-7-1-2-8-1
    8(17)15-19)16-28-22-11-4-
    3-9-20(22)27-24(28)21-10-
    5-6-14-25-21/h1-15H,16H2,
    (H,26,29);
    XYCMWFINXXFAFG-UHFFFAOYSA-N    		 O=C(Nc2cc1ccccc1cc2)Cn4c5ccccc5nc4c3nccc
    c3; c1ccc2cc(ccc2c1)NC(=O)Cn3c4ccccc4nc3
    c5ccccn5; O=C(Cn1c2ccccc2nc1c3ccccn3)Nc4
    ccc5ccccc5c4    		 N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide
    15863
    C92
    CHEMBL487431
    DB07537    		 2 C21 H26 N4 O2 InChI=1S/C21H26N4O2/c1-14
    -6-7-16(20(26)23-11-10-15
    -4-2-3-5-15)12-18(14)21(2
    7)25-17-8-9-19(22)24-13-1
    7/h6-9,12-13,15H,2-5,10-1
    1H2,1H3,(H2,22,24)(H,23,2
    6)(H,25,27);
    CLEGTVIMOPPIBR-UHFFFAOYSA-N    		 O=C(NCCC1CCCC1)c3cc(C(=O)Nc2cnc(N)cc2)c(
    cc3)C; Cc1ccc(cc1C(=O)Nc2ccc(nc2)N)C(=O)
    NCCC3CCCC3; Cc1ccc(cc1C(=O)Nc2ccc(N)nc2)
    C(=O)NCCC3CCCC3    		 N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide
    15864
    C93
    CHEMBL2420945
    ZINC000096911041    		 2 C13 H15 N O5 InChI=1S/C13H15NO5/c15-8-
    4-6-14(7-5-8)10-3-1-2-9(1
    2(16)17)11(10)13(18)19/h1
    -3,8,15H,4-7H2,(H,16,17)(
    H,18,19);
    WHCKCCDPUOWOSW-UHFFFAOYSA-N    		 c1cc(c(c(c1)N2CCC(CC2)O)C(=O)O)C(=O)O; O
    =C(O)c1c(c(ccc1)N2CCC(O)CC2)C(=O)O; OC1C
    CN(CC1)c2cccc(C(O)=O)c2C(O)=O    		 3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid;
    3-(4-hydroxypiperidine-1-yl) phthalic acid
    15865
    C94
    CHEMBL233970
    DB07538
    ZINC000014963245    		 2 C15 H10 F3 N3 O4 S2 InChI=1S/C15H10F3N3O4S2/c
    16-15(17,18)9-5-7(1-4-12(
    9)27(20,23)24)10-3-2-8(25
    -10)6-11-13(22)21-14(19)2
    6-11/h1-6H,(H2,19,21,22)(
    H2,20,23,24)/b11-6-;
    RGVVHQNJKUNSFQ-WDZFZDKYSA-N    		 O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(c(c2)C
    (F)(F)F)S(=O)(=O)N)cc3; N[S](=O)(=O)c1cc
    c(cc1C(F)(F)F)c2oc(cc2)C=C3SC(=N)NC3=O;
    [H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(F
    )(F)F)S(=O)(=O)N)S1; [H]/N=C/1\NC(=O)/C(
    =C/c2ccc(o2)c3ccc(c(c3)C(F)(F)F)S(=O)(=O
    )N)/S1; N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2
    oc(cc2)\C=C3/SC(=N)NC3=O    		 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE
    15866
    C95
    CHEMBL233349
    DB07539
    ZINC000003029819    		 2 C15 H10 N2 O4 S InChI=1S/C15H10N2O4S/c16-
    15-17-13(18)12(22-15)7-10
    -5-6-11(21-10)8-1-3-9(4-2
    -8)14(19)20/h1-7H,(H,19,2
    0)(H2,16,17,18)/b12-7-;
    JLRKRQCTYQGDKJ-GHXNOFRVSA-N    		 [H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)C(=O
    )O)S1; [H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3
    ccc(cc3)C(=O)O)/S1; OC(=O)c1ccc(cc1)c2oc
    (cc2)C=C3SC(=N)NC3=O; O=C1C(\SC(=[N@H])N
    1)=C\c3oc(c2ccc(C(=O)O)cc2)cc3; OC(=O)c1
    ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O    		 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID
    15867
    C96
    CHEMBL231950
    DB07540
    ZINC000014963253    		 1 C15 H13 N3 O4 S2 InChI=1S/C15H13N3O4S2/c1-
    8(13-14(19)18-15(16)23-13
    )11-6-7-12(22-11)9-2-4-10
    (5-3-9)24(17,20)21/h2-7H,
    1H3,(H2,16,18,19)(H2,17,2
    0,21)/b13-8-;
    AKFVRSQELXTCFW-JYRVWZFOSA-N    		 CC(c1oc(cc1)c2ccc(cc2)[S](N)(=O)=O)=C3SC
    (=N)NC3=O; [H]/N=C/1\NC(=O)/C(=C(\C)/c2c
    cc(o2)c3ccc(cc3)S(=O)(=O)N)/S1; [H]N=C1N
    C(=O)C(=C(C)c2ccc(o2)c3ccc(cc3)S(=O)(=O)
    N)S1; CC(/c1oc(cc1)c2ccc(cc2)[S](N)(=O)=
    O)=C3/SC(=N)NC3=O; O=C1C(\SC(=[N@H])N1)=
    C(\c3oc(c2ccc(cc2)S(=O)(=O)N)cc3)C    		 4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE
    15868
    C97    		 1 C15 H19 N3 O4 S InChI=1S/C15H19N3O4S/c16-
    10-15(19)18(11-13-2-1-9-2
    2-13)8-7-12-3-5-14(6-4-12
    )23(17,20)21/h1-6,9H,7-8,
    10-11,16H2,(H2,17,20,21);
    FUWNKEOJTVZTMM-UHFFFAOYSA-N    		 NCC(=O)N(CCc1ccc(cc1)[S](N)(=O)=O)Cc2occ
    c2; NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN
    )cc1; c1cc(oc1)CN(CCc2ccc(cc2)S(=O)(=O)N
    )C(=O)CN    		 N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
    15869
    C98
    CHEMBL4115984    		 2 C26 H26 Cl N3 O4 InChI=1S/C26H26ClN3O4/c27
    -23-14-18(10-11-22(23)19-
    6-2-1-3-7-19)17-28-12-5-1
    3-29-24(31)16-25(32)30-21
    -9-4-8-20(15-21)26(33)34/
    h1-4,6-11,14-15,28H,5,12-
    13,16-17H2,(H,29,31)(H,30
    ,32)(H,33,34);
    SLEBNFGMRDINFV-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2Cl)CNCCCNC(=O)CC(=O)N
    c3cccc(c3)C(=O)O; OC(=O)c1cccc(NC(=O)CC(
    =O)NCCCNCc2ccc(c(Cl)c2)c3ccccc3)c1    		 3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid
    15870
    C99
    ZINC000058632876    		 0 C8 H13 N3 O6 InChI=1S/C8H13N3O6/c1-3(1
    2)5(9)8(17)10-6(15)7(16)1
    1(8)2-4(13)14/h3,5,12,17H
    ,2,9H2,1H3,(H,10,15)(H,13
    ,14)/t3-,5+,8-/m1/s1;
    QYFXMTPKEZLAPH-UWBRJAPDSA-N    		 C[C@H]([C@@H]([C@]1(NC(=O)C(=O)N1CC(=O)O
    )O)N)O; C[CH](O)[CH](N)[C]1(O)NC(=O)C(=O
    )N1CC(O)=O; CC(C(C1(NC(=O)C(=O)N1CC(=O)O
    )O)N)O; C[C@@H](O)[C@H](N)[C@@]1(O)NC(=O
    )C(=O)N1CC(O)=O; O=C(O)CN1C(=O)C(=O)NC1(
    O)C(N)C(O)C    		 {(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,5-DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID;
    CHROMOPHORE (THR-PHE-GLY)
    15871
    C9A
    CHEMBL1231636
    ZINC000058632877    		 4 C30 H29 Cl F N3 O5 S InChI=1S/C30H29ClFN3O5S/c
    1-33-11-13-34(14-12-33)28
    -16-27-24(15-26(28)32)29(
    36)25(30(37)40-19-21-3-7-
    22(31)8-4-21)18-35(27)17-
    20-5-9-23(10-6-20)41(2,38
    )39/h3-10,15-16,18H,11-14
    ,17,19H2,1-2H3;
    UNFJKYZUZIXOQX-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3Cc4ccc
    (cc4)S(=O)(=O)C)C(=O)OCc5ccc(cc5)Cl; CN1
    CCN(CC1)c2cc3N(Cc4ccc(cc4)[S](C)(=O)=O)C
    =C(C(=O)OCc5ccc(Cl)cc5)C(=O)c3cc2F; O=S(
    =O)(c1ccc(cc1)CN4c2cc(c(F)cc2C(=O)C(C(=O
    )OCc3ccc(Cl)cc3)=C4)N5CCN(C)CC5)C    		 4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
    15872
    C9B    		 2 C16 H16 N4 O InChI=1S/C16H16N4O/c1-2-4
    -12(5-3-1)15-11-21-9-8-20
    (15)14-6-7-17-16-13(14)10
    -18-19-16/h1-7,10,15H,8-9
    ,11H2,(H,17,18,19)/t15-/m
    1/s1;
    SHOIDMMLBCSHEP-OAHLLOKOSA-N    		 C1CN([CH](CO1)c2ccccc2)c3ccnc4n[nH]cc34;
    c1ccc(cc1)[C@H]2COCCN2c3ccnc4c3c[nH]n4;
    C1CN([C@H](CO1)c2ccccc2)c3ccnc4n[nH]cc3
    4; c1ccc(cc1)C2COCCN2c3ccnc4c3c[nH]n4    		 (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine
    15873
    C9C
    ZINC000004979133    		 9 C10 H10 O5 InChI=1S/C10H10O5/c11-5-6
    -15-10(14)8-3-1-7(2-4-8)9
    (12)13/h1-4,11H,5-6H2,(H,
    12,13);
    BCBHDSLDGBIFIX-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)O)C(=O)OCCO; OCCOC(=O)c1cc
    c(cc1)C(O)=O    		 4-(2-hydroxyethyloxycarbonyl)benzoic acid;
    monohydroxyethyl terephthalate
    15874
    C9D    		 4 C12 H21 N5 O7 S InChI=1S/C12H21N5O7S/c18-
    7-17-6-9(16-24-25(21,22)2
    3)1-2-10(17)12(20)15-14-1
    1(19)8-3-4-13-5-8/h7-10,1
    3,16H,1-6H2,(H,14,19)(H,1
    5,20)(H,21,22,23)/t8-,9-,
    10+/m1/s1;
    MPNPDELHXLJIKQ-BBBLOLIVSA-N    		 O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(
    =O)NNC(=O)[C@@H]2CCNC2; O[S](=O)(=O)ON[C
    H]1CC[CH](N(C1)C=O)C(=O)NNC(=O)[CH]2CCNC
    2; O=S(ONC1CN(C=O)C(CC1)C(=O)NNC(C2CNCC2
    )=O)(O)=O; C1CC(N(CC1NOS(=O)(=O)O)C=O)C(
    =O)NNC(=O)C2CCNC2; C1C[C@H](N(C[C@@H]1NO
    S(=O)(=O)O)C=O)C(=O)NNC(=O)[C@@H]2CCNC2    		 (2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide;
    open form - WCK 5153
    15875
    C9E
    CHEMBL4087054
    ZINC000071789022    		 2 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c1-2-
    14-10(13)8-4-6-12-9-7(8)3
    -5-11-9/h3-6H,2H2,1H3,(H,
    11,12);
    CKCBQXQNAUHBDX-UHFFFAOYSA-N    		 CCOC(=O)c1ccnc2c1cc[nH]2; CCOC(=O)c1ccnc
    2[nH]ccc12    		 Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
    15876
    C9F
    CHEMBL23
    DB00343
    ZINC000000621893    		 2 C22 H26 N2 O4 S InChI=1S/C22H26N2O4S/c1-1
    5(25)28-20-21(16-9-11-17(
    27-4)12-10-16)29-19-8-6-5
    -7-18(19)24(22(20)26)14-1
    3-23(2)3/h5-12,20-21H,13-
    14H2,1-4H3/t20-,21+/m1/s1;
    HSUGRBWQSSZJOP-RTWAWAEBSA-N    		 COc1ccc(cc1)[CH]2Sc3ccccc3N(CCN(C)C)C(=O
    )[CH]2OC(C)=O; COc1ccc(cc1)[C@@H]2Sc3ccc
    cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O; CC(=O)
    O[C@@H]1[C@@H](Sc2ccccc2N(C1=O)CCN(C)C)c
    3ccc(cc3)OC; CC(=O)OC1C(Sc2ccccc2N(C1=O)
    CCN(C)C)c3ccc(cc3)OC    		 Diltiazem
    15877
    C9G
    CHEMBL4169208    		 6 C17 H13 N5 O2 InChI=1S/C17H13N5O2/c1-21
    -9-8-11-2-7-14(18-16(11)1
    7(21)24)15-10-22(20-19-15
    )12-3-5-13(23)6-4-12/h2-1
    0,23H,1H3;
    KANBQBQJUNGFMT-UHFFFAOYSA-N    		 CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(cc4)O
    ; c3cc(c2cn(c1ccc(cc1)O)nn2)nc4C(N(C)C=C
    c34)=O; CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4c
    cc(O)cc4    		 2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one
    15878
    C9H
    ZINC000005464211    		 7 C7 H13 N3 S InChI=1S/C7H13N3S/c1-2-3-
    4-5-11-7-8-6-9-10-7/h6H,2
    -5H2,1H3,(H,8,9,10);
    YDSWCAZMHZEBFW-UHFFFAOYSA-N    		 CCCCCSc1[nH]ncn1; S(c1ncnn1)CCCCC 5-(pentylsulfanyl)-1H-1,2,4-triazole
    15879
    C9I    		 2 C23 H23 N5 O3 InChI=1S/C23H23N5O3/c1-2-
    18(17-9-5-7-14-6-3-4-8-16
    (14)17)27-22(29)20-13-28(
    23(30)31-20)15-10-11-19(2
    1(24)25)26-12-15/h3-12,18
    ,20H,2,13H2,1H3,(H3,24,25
    )(H,27,29)/t18-,20+/m0/s1;
    QAGBDIKHIHPMIP-AZUAARDMSA-N    		 CCC(c1cccc2c1cccc2)NC(=O)C3CN(C(=O)O3)c4
    ccc(nc4)C(=N)N; [H]/N=C(/c1ccc(cn1)N2C[C
    @@H](OC2=O)C(=O)N[C@@H](CC)c3cccc4c3cccc
    4)\N; CC[C@H](NC(=O)[C@H]1CN(C(=O)O1)c2c
    cc(nc2)C(N)=N)c3cccc4ccccc34; CC[CH](NC(
    =O)[CH]1CN(C(=O)O1)c2ccc(nc2)C(N)=N)c3cc
    cc4ccccc34    		 (5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide
    15880
    C9J
    CHEMBL4160035    		 4 C17 H12 F N5 O2 InChI=1S/C17H12FN5O2/c1-2
    2-7-6-10-2-4-13(19-16(10)
    17(22)25)14-9-23(21-20-14
    )11-3-5-15(24)12(18)8-11/
    h2-9,24H,1H3;
    VGLQAFZICPSJRO-UHFFFAOYSA-N    		 CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(c(c4)
    F)O; c2c1c(C(N(C)C=C1)=O)nc(c2)c3cn(nn3)
    c4ccc(c(c4)F)O; CN1C=Cc2ccc(nc2C1=O)c3cn
    (nn3)c4ccc(O)c(F)c4    		 2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one
    15881
    C9K    		 0 C5 H14 N2 O InChI=1S/C5H14N2O/c1-5(6)
    4-7-2-3-8/h5,7-8H,2-4,6H2
    ,1H3/t5-/m0/s1;
    XALTWITXELVMHP-YFKPBYRVSA-N    		 C[CH](N)CNCCO; C[C@@H](CNCCO)N; CC(CNCCO
    )N; C[C@H](N)CNCCO    		 2-[[(2~{S})-2-azanylpropyl]amino]ethanol
    15882
    C9L    		 2 C12 H21 N5 InChI=1S/C12H21N5/c1-3-9-
    10(14-2)15-12(13)16-11(9)
    17-7-5-4-6-8-17/h3-8H2,1-
    2H3,(H3,13,14,15,16);
    IHEKCGZMPNDSRL-UHFFFAOYSA-N    		 CCc1c(nc(nc1N2CCCCC2)N)NC; CCc1c(NC)nc(N
    )nc1N2CCCCC2    		 5-ethyl-N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine
    15883
    C9M
    ZINC000033832528    		 1 C11 H14 O3 InChI=1S/C11H14O3/c1-13-7
    -3-4-9-5-6-10(12)11(8-9)1
    4-2/h3-6,8,12H,7H2,1-2H3/
    b4-3+;
    SBENKNZHVXGNTP-ONEGZZNKSA-N    		 COCC=Cc1ccc(c(c1)OC)O; COC/C=C/c1ccc(O)c
    (OC)c1; COCC=Cc1ccc(O)c(OC)c1; Oc1ccc(cc
    1OC)/C=C/COC; COC/C=C/c1ccc(c(c1)OC)O    		 2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol
    15884
    C9N
    ZINC000039077987    		 0 C6 H16 N2 O InChI=1S/C6H16N2O/c1-6(7)
    5-8(2)3-4-9/h6,9H,3-5,7H2
    ,1-2H3/t6-/m0/s1;
    RVKPNBCSECRBTR-LURJTMIESA-N    		 C[C@@H](CN(C)CCO)N; C[CH](N)CN(C)CCO; C[
    C@H](N)CN(C)CCO; CC(CN(C)CCO)N    		 2-[[(2~{S})-2-azanylpropyl]-methyl-amino]ethanol
    15885
    C9O
    CHEMBL4542865    		 1 C21 H14 Br F2 N7 O3 S InChI=1S/C21H14BrF2N7O3S/
    c1-34-21-14-7-11(9-25-20(
    14)27-28-21)17-10-31(30-2
    6-17)19-15(23)5-6-16(18(1
    9)24)29-35(32,33)13-4-2-3
    -12(22)8-13/h2-10,29H,1H3
    ,(H,25,27,28);
    XBRQXNKVCFFZSD-UHFFFAOYSA-N    		 COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N
    [S](=O)(=O)c5cccc(Br)c5)c4F; COc1c2cc(cn
    c2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)
    c5cccc(c5)Br)F    		 ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide
    15886
    C9P
    CHEMBL1084081
    DB07541
    ZINC000169748499    		 2 C17 H14 B N O8 S3 InChI=1S/C17H14BNO8S3/c20
    -17(21)14-7-6-11(18(22)23
    )8-15(14)19-30(26,27)16-9
    -13(10-28-16)29(24,25)12-
    4-2-1-3-5-12/h1-10,19,22-
    23H,(H,20,21);
    JJPKFZAOXOEFHQ-UHFFFAOYSA-N    		 B(c1ccc(c(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O
    )c3ccccc3)C(=O)O)(O)O; OB(O)c1ccc(C(O)=O
    )c(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccc
    cc3)c1; O=S(=O)(c1csc(c1)S(=O)(=O)Nc2cc(
    B(O)O)ccc2C(=O)O)c3ccccc3    		 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid;
    3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBOXY-PHENYLBORONIC ACID
    15887
    C9Q
    CHEMBL4104130    		 2 C16 H14 Cl N3 O InChI=1S/C16H14ClN3O/c1-2
    -18-16(21)14-9-13-12(6-7-
    19-15(13)20-14)10-4-3-5-1
    1(17)8-10/h3-9H,2H2,1H3,(
    H,18,21)(H,19,20);
    AWWOSFPXOHAONT-UHFFFAOYSA-N    		 CCNC(=O)c1[nH]c2nccc(c3cccc(Cl)c3)c2c1;
    CCNC(=O)c1cc2c(ccnc2[nH]1)c3cccc(c3)Cl    		 4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
    15888
    C9R
    CHEMBL4468296    		 1 C25 H17 F2 N7 O3 S InChI=1S/C25H17F2N7O3S/c1
    -37-25-17-11-15(12-28-24(
    17)30-31-25)20-13-34(33-2
    9-20)23-18(26)9-10-19(22(
    23)27)32-38(35,36)21-8-4-
    6-14-5-2-3-7-16(14)21/h2-
    13,32H,1H3,(H,28,30,31);
    RCRNSDSDZVDENT-UHFFFAOYSA-N    		 COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N
    [S](=O)(=O)c5cccc6ccccc56)c4F; COc1c2cc(
    cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=
    O)c5cccc6c5cccc6)F    		 ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide
    15889
    C9T
    ZINC000002048303    		 0 C9 H18 O2 InChI=1S/C9H18O2/c1-3-4-5
    -6-7-8(2)9(10)11/h8H,3-7H
    2,1-2H3,(H,10,11)/t8-/m1/
    s1;
    YSEQNZOXHCKLOG-MRVPVSSYSA-N    		 CCCCCC[C@@H](C)C(O)=O; CCCCCCC(C)C(=O)O;
    CCCCCC[C@@H](C)C(=O)O; CCCCCC[CH](C)C(O
    )=O    		 (2~{R})-2-methyloctanoic acid
    15890
    C9U    		 1 C24 H26 N8 InChI=1S/C24H26N8/c1-2-32
    -17-21(23(30-32)18-4-3-10
    -26-16-18)22-9-11-27-24(2
    9-22)28-19-5-7-20(8-6-19)
    31-14-12-25-13-15-31/h3-1
    1,16-17,25H,2,12-15H2,1H3
    ,(H,27,28,29);
    FOCILHGCJYYBPA-UHFFFAOYSA-N    		 CCn1cc(c(n1)c2cccnc2)c3ccnc(n3)Nc4ccc(cc
    4)N5CCNCC5; CCn1cc(c2ccnc(Nc3ccc(cc3)N4C
    CNCC4)n2)c(n1)c5cccnc5    		 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
    15891
    C9V    		 1 C82 H139 B F2 N2 O18 P2 InChI=1S/C82H139BF2N2O18P
    2/c1-9-12-15-18-21-24-27-
    30-33-36-39-42-45-48-51-5
    6-77(89)98-63-74(104-79(9
    1)58-53-50-47-44-41-38-35
    -32-29-26-23-20-17-14-11-
    3)65-100-107(95,96)102-67
    -75(105-80(92)59-54-55-76
    -81-68(4)60-70(6)86(81)83
    (84,85)87-71(7)61-69(5)82
    (76)87)66-101-106(93,94)9
    9-64-73(62-97-72(8)88)103
    -78(90)57-52-49-46-43-40-
    37-34-31-28-25-22-19-16-1
    3-10-2/h30-35,60-61,73-75
    H,9-29,36-59,62-67H2,1-8H
    3,(H,93,94)(H,95,96)/b33-
    30+,34-31+,35-32+/t73-,74
    +,75+/m0/s1;
    GDYLGRNGCDWDQL-UUEIIFSHSA-N    		 CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](CO[P](O
    )(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](COC(C)
    =O)OC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCC
    1=C2C(=CC(=[N+]2[B-](F)(F)n3c(C)cc(C)c13
    )C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC; [B-]1(n
    2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCC(=O)OC(
    COP(=O)(O)OCC(COC(=O)C)OC(=O)CCCCCCCC=CC
    CCCCCCC)COP(=O)(O)OCC(COC(=O)CCCCCCCC=CC
    CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)C)C)(F)
    F; [B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)C
    CCC(=O)O[C@H](COP(=O)(O)OC[C@H](COC(=O)C
    )OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC
    [C@@H](COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O
    )CCCCCCC/C=C/CCCCCCCC)C)C)(F)F; CCCCCCCC
    C=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH]
    (CO[P](O)(=O)OC[CH](COC(C)=O)OC(=O)CCCCC
    CCC=CCCCCCCCC)OC(=O)CCCC1=C2C(=CC(=[N+]2
    [B-](F)(F)n3c(C)cc(C)c13)C)C)OC(=O)CCCCC
    CCC=CCCCCCCCC; C1(=CC(=[N+]3C1=C(CCCC(OC
    (COP(OCC(OC(=O)CCCCCCC[C@H]=[C@H]CCCCCCC
    C)COC(C)=O)(=O)O)COP(O)(OCC(COC(CCCCCCC[
    C@H]=[C@H]CCCCCCCC)=O)OC(CCCCCCC[C@H]=[C
    @H]CCCCCCCC)=O)=O)=O)c2c(C)cc(n2[B-]3(F)
    F)C)C)C    		 [(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron
    15892
    C9W    		 2 C21 H23 F N4 O5 S InChI=1S/C21H23FN4O5S/c1-
    11-4-14-17(6-15(11)22)31-
    7-16(19(14)27)25-32(29,30
    )18-5-13(12(2)24-18)20(28
    )26-9-21(3,8-23)10-26/h4-
    6,16,19,24-25,27H,7,9-10H
    2,1-3H3/t16-,19+/m1/s1;
    DVBFWVCOVWFHLA-APWZRJJASA-N    		 Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(
    =O)N[CH]3COc4cc(F)c(C)cc4[CH]3O; Cc1[nH]
    c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@
    @H]3COc4cc(F)c(C)cc4[C@@H]3O; N#CC1(C)CN
    (C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1COc2cc
    (F)c(C)cc2C1O; Cc1cc2c(cc1F)OC[C@H]([C@H
    ]2O)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C
    4)(C)C#N; Cc1cc2c(cc1F)OCC(C2O)NS(=O)(=O
    )c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N    		 4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
    15893
    C9X
    ZINC000038139973    		 0 C34 H38 N3 O7 P InChI=1S/C34H38N3O7P/c1-2
    4-30(33(38)42-19-18-36(28
    -15-9-6-10-16-28)21-26-12
    -7-5-8-13-26)31(27-14-11-
    17-29(20-27)37(39)40)32(2
    5(2)35-24)45(41)43-22-34(
    3,4)23-44-45/h5-17,20,31,
    35H,18-19,21-23H2,1-4H3/t
    31-/m1/s1;
    NSVFSAJIGAJDMR-WJOKGBTCSA-N    		 CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)c3c
    ccc(c3)[N+](=O)[O-])C(=O)OCCN(Cc4ccccc4)
    c5ccccc5; CC1=C([C@H](C(=C(N1)C)P2(=O)OC
    C(CO2)(C)C)c3cccc(c3)[N+](=O)[O-])C(=O)O
    CCN(Cc4ccccc4)c5ccccc5; CC1=C([C@@H](c2c
    ccc(c2)[N+]([O-])=O)C(=C(C)N1)[P]3(=O)OC
    C(C)(C)CO3)C(=O)OCCN(Cc4ccccc4)c5ccccc5;
    CC1=C([CH](c2cccc(c2)[N+]([O-])=O)C(=C(
    C)N1)[P]3(=O)OCC(C)(C)CO3)C(=O)OCCN(Cc4c
    cccc4)c5ccccc5    		 2-[phenyl-(phenylmethyl)amino]ethyl (4~{R})-5-(5,5-dimethyl-2-oxidanylidene-1,3,2$l^{5}-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
    15894
    C9Y
    CHEMBL4170679    		 2 C18 H12 F N5 O4 InChI=1S/C18H12FN5O4/c19-
    12-7-11(2-4-15(12)25)24-8
    -14(21-22-24)13-3-1-10-5-
    6-23(9-16(26)27)18(28)17(
    10)20-13/h1-8,25H,9H2,(H,
    26,27);
    JIHPTULEFOYNCY-UHFFFAOYSA-N    		 c1cc(c(cc1n2cc(nn2)c3ccc4c(n3)C(=O)N(C=C
    4)CC(=O)O)F)O; O=C4N(C=Cc3ccc(c2cn(c1cc(
    c(cc1)O)F)nn2)nc34)CC(O)=O; OC(=O)CN1C=C
    c2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)c(F)c4    		 {2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid
    15895
    C9Z    		 2 C35 H34 F N5 O5 InChI=1S/C35H34FN5O5/c1-1
    9(2)34-31(32(39-46-34)21-
    4-8-23(36)9-5-21)22-12-13
    -37-30(14-22)38-35(44)26-
    15-25(20-6-10-24(45-3)11-
    7-20)27-16-40-18-29(42)33
    (43)28(40)17-41(26)27/h4-
    15,19,28-29,33,42-43H,16-
    18H2,1-3H3,(H,37,38,44)/t
    28-,29+,33-/m0/s1;
    VRODZCFGQSWGFE-FBXLTAPESA-N    		 COc1ccc(cc1)c2cc(n3C[C@H]4[C@H](O)[C@H](
    O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(
    F)cc7)C(C)C; CC(C)c1c(c(no1)c2ccc(cc2)F)
    c3ccnc(c3)NC(=O)c4cc(c5n4C[C@H]6[C@@H]([
    C@@H](CN6C5)O)O)c7ccc(cc7)OC; COc1ccc(cc
    1)c2cc(n3C[CH]4[CH](O)[CH](O)CN4Cc23)C(=
    O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C;
    CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC(
    =O)c4cc(c5n4CC6C(C(CN6C5)O)O)c7ccc(cc7)O
    C    		 (9~{S},10~{S},11~{R})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide
    15896
    CA
    DB14577    		 44457 Ca InChI=1S/Ca/q+2;
    BHPQYMZQTOCNFJ-UHFFFAOYSA-N    		 [Ca++]; [Ca+2] CALCIUM ION
    15897
    CA0
    ZINC000096095103    		 15 C11 H15 N6 O8 P InChI=1S/C11H15N6O8P/c12-
    8-5-9(15-2-14-8)17(3-16-5
    )10-7(19)6(18)4(24-10)1-2
    3-26(21,22)25-11(13)20/h2
    -4,6-7,10,18-19H,1H2,(H2,
    13,20)(H,21,22)(H2,12,14,
    15)/t4-,6-,7-,10-/m1/s1;
    CHSNPOFVFYPELH-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    C(=O)N)O)O)N; O=P(OC(=O)N)(O)OCC3OC(n2cn
    c1c(ncnc12)N)C(O)C3O; NC(=O)O[P](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N
    )ncnc23; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](
    [C@@H]([C@H](O3)CO[P@](=O)(O)OC(=O)N)O)O
    )N; NC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23    		 5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine
    15898
    CA1
    CHEMBL44115
    ZINC000000388078    		 1 C5 H10 O2 InChI=1S/C5H10O2/c1-3-5(6
    )7-4-2/h3-4H2,1-2H3;
    FKRCODPIKNYEAC-UHFFFAOYSA-N    		 CCC(=O)OCC; O=C(OCC)CC; CCOC(=O)CC ETHYL PROPIONATE
    15899
    CA2
    DB04656
    ZINC000012504452    		 13 C16 H22 O6 InChI=1S/C16H22O6/c17-13-
    10-16(21,15(19)20)9-11(14
    (13)18)5-4-8-22-12-6-2-1-
    3-7-12/h1-3,6-7,11,13-14,
    17-18,21H,4-5,8-10H2,(H,1
    9,20)/t11-,13+,14+,16-/m0
    /s1;
    SCUFESRLGCQXRX-DCDXPUDHSA-N    		 c1ccc(cc1)OCCCC2CC(CC(C2O)O)(C(=O)O)O; O
    [C@@H]1C[C@@](O)(C[C@H](CCCOc2ccccc2)[C@
    H]1O)C(O)=O; O[CH]1C[C](O)(C[CH](CCCOc2c
    cccc2)[CH]1O)C(O)=O; O=C(O)C2(O)CC(O)C(O
    )C(CCCOc1ccccc1)C2; c1ccc(cc1)OCCC[C@H]2
    C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O    		 (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID;
    1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC ACID
    15900
    CA3
    DB01777    		 1 C36 H54 N9 O17 P3 S InChI=1S/C36H54N9O17P3S/c
    1-36(2,31(49)34(50)40-13-
    11-27(47)39-14-16-66-15-6
    -5-9-26(46)38-12-10-22-17
    -41-24-8-4-3-7-23(22)24)1
    9-59-65(56,57)62-64(54,55
    )58-18-25-30(61-63(51,52)
    53)29(48)35(60-25)45-21-4
    4-28-32(37)42-20-43-33(28
    )45/h3-4,7-8,17,20-21,25,
    29-31,35,41,48-49H,5-6,9-
    16,18-19H2,1-2H3,(H,38,46
    )(H,39,47)(H,40,50)(H,54,
    55)(H,56,57)(H2,37,42,43)
    (H2,51,52,53)/t25-,29-,30
    -,31+,35-/m1/s1;
    RFOXOYXMKJPZDH-VTINEICCSA-N    		 CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1
    [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
    P(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCCCC(=
    O)NCCc4c[nH]c5c4cccc5)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)ncnc23)[C@@H]
    (O)C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc4c[nH]c
    5ccccc45; CC(C)(CO[P](O)(=O)O[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c
    nc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC
    CCC(=O)NCCc4c[nH]c5ccccc45; O=C(NCCc2c1c
    cccc1nc2)CCCCSCCNC(=O)CCNC(=O)C(O)C(C)(C
    )COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc3
    4)N)C(O)C5OP(=O)(O)O; CC(C)(COP(=O)(O)OP
    (=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(
    =O)(O)O)C(C(=O)NCCC(=O)NCCSCCCCC(=O)NCCc
    4c[nH]c5c4cccc5)O    		 COA-S-TRIMETHYLENE-ACETYL-TRYPTAMINE
    15901
    CA4
    CHEMBL139835
    DB04839
    ZINC000003814423    		 1 C24 H29 Cl O4 InChI=1S/C24H29ClO4/c1-12
    (26)24(29-13(2)27)8-6-16-
    14-10-20(25)19-11-21(28)1
    5-9-18(15)23(19,4)17(14)5
    -7-22(16,24)3/h10-11,14-1
    8H,5-9H2,1-4H3/t14-,15+,1
    6-,17-,18-,22-,23-,24-/m0
    /s1;
    UWFYSQMTEOIJJG-FDTZYFLXSA-N    		 CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H
    ]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl
    )C)OC(=O)C; CC(=O)O[C]1(CC[CH]2[CH]3C=C(
    Cl)C4=CC(=O)[CH]5C[CH]5[C]4(C)[CH]3CC[C]
    12C)C(C)=O; CC(=O)O[C@@]1(CC[C@H]2[C@@H]
    3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)
    [C@H]3CC[C@]12C)C(C)=O; CC(=O)C1(CCC2C1(
    CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)
    C; O=C4C=C3C(Cl)=CC1C(CCC2(C(OC(=O)C)(C(
    =O)C)CCC12)C)C3(C)C5CC45    		 CYPROTERONE ACETATE
    15902
    CA5
    DB03341    		 1 C33 H47 Br N9 O17 P3 S InChI=1S/C33H47BrN9O17P3S
    /c1-33(2,28(47)31(48)38-8
    -6-23(44)37-9-10-64-14-24
    (45)36-7-5-18-12-39-21-4-
    3-19(34)11-20(18)21)15-57
    -63(54,55)60-62(52,53)56-
    13-22-27(59-61(49,50)51)2
    6(46)32(58-22)43-17-42-25
    -29(35)40-16-41-30(25)43/
    h3-4,11-12,16-17,22,26-28
    ,32,39,46-47H,5-10,13-15H
    2,1-2H3,(H,36,45)(H,37,44
    )(H,38,48)(H,52,53)(H,54,
    55)(H2,35,40,41)(H2,49,50
    ,51)/t22-,26-,27-,28+,32-
    /m1/s1;
    BBDVCGJBELWXIQ-GMHMEAMDSA-N    		 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)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O
    )NCCc4c[nH]c5ccc(Br)cc45; CC(C)(COP(=O)(
    O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O
    )OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCC
    c4c[nH]c5c4cc(cc5)Br)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)NCCc4c[nH]c5ccc(Br)cc4
    5; Brc1ccc2c(c1)c(cn2)CCNC(=O)CSCCNC(=O)
    CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC
    C5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=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)O
    P(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)N
    CCc4c[nH]c5c4cc(cc5)Br)O    		 COA-S-ACETYL 5-BROMOTRYPTAMINE
    15903
    CA6
    ZINC000263620977    		 4 C24 H42 N7 O18 P3 S InChI=1S/C24H42N7O18P3S/c
    1-24(2,19(34)22(35)27-8-6
    -15(32)26-7-4-5-9-53(3,43
    )44)11-46-52(41,42)49-51(
    39,40)45-10-14-18(48-50(3
    6,37)38)17(33)23(47-14)31
    -13-30-16-20(25)28-12-29-
    21(16)31/h12-14,17-19,23,
    33-34H,4-11H2,1-3H3,(H,26
    ,32)(H,27,35)(H,39,40)(H,
    41,42)(H2,25,28,29)(H2,36
    ,37,38)/t14-,17-,18-,19+,
    23-/m1/s1;
    RMJJETDNMMDBND-NDZSKPAWSA-N    		 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)NCCCCS(=O)
    (=O)C)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)ncnc23)[C@@H](O)C(=O)NCCC(=O)
    NCCCC[S](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)NCCCC[S](C)(=O)=O; CC(C)(COP(=O)(O)OP
    (=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(
    =O)(O)O)C(C(=O)NCCC(=O)NCCCCS(=O)(=O)C)O
    ; O=S(=O)(C)CCCCNC(=O)CCNC(=O)C(O)C(C)(C
    )COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc1
    2)N)C(O)C3OP(=O)(O)O
    15904
    CA7
    ZINC000098208730    		 4 C25 H46 O11 InChI=1S/C25H46O11/c26-13
    -16-18(28)19(29)21(31)25(
    34-16)36-23-17(14-27)35-2
    4(22(32)20(23)30)33-12-8-
    3-1-2-5-9-15-10-6-4-7-11-
    15/h15-32H,1-14H2/t16-,17
    -,18-,19+,20-,21-,22-,23-
    ,24-,25-/m1/s1;
    BEKAVONQUWHNMM-IYBATYGCSA-N    		 O(CCCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(
    O)C2O)C(O)C3O)CO; OC[C@H]1O[C@H](O[C@H]2
    [C@H](O)[C@@H](O)[C@H](OCCCCCCCC3CCCCC3)
    O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O; OC
    [CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCC
    CCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]
    1O; C1CCC(CC1)CCCCCCCO[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; C1CCC(CC1
    )CCCCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)C
    O)O)O)O)O)O    		 7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
    15905
    CA8
    ZINC000263621139    		 4 C29 H44 N7 O18 P3 S InChI=1S/C29H44N7O18P3S/c
    1-29(2,24(39)27(40)32-12-
    10-20(37)31-11-6-7-13-58(
    48,49)18-8-4-3-5-9-18)15-
    51-57(46,47)54-56(44,45)5
    0-14-19-23(53-55(41,42)43
    )22(38)28(52-19)36-17-35-
    21-25(30)33-16-34-26(21)3
    6/h3-5,8-9,16-17,19,22-24
    ,28,38-39H,6-7,10-15H2,1-
    2H3,(H,31,37)(H,32,40)(H,
    44,45)(H,46,47)(H2,30,33,
    34)(H2,41,42,43)/t19-,22-
    ,23-,24+,28-/m1/s1;
    VRGBEUJWLKBAGR-VXAHOBLNSA-N    		 O=S(=O)(c1ccccc1)CCCCNC(=O)CCNC(=O)C(O)C
    (C)(C)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(
    ncnc23)N)C(O)C4OP(=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)NCCCCS(=O)(=O)c4ccccc4)
    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)NCCCC[S](=O)(
    =O)c4ccccc4; CC(C)(COP(=O)(O)OP(=O)(O)OC
    C1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C
    (C(=O)NCCC(=O)NCCCCS(=O)(=O)c4ccccc4)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)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCCC[S](
    =O)(=O)c4ccccc4
    15906
    CA9
    ZINC000095920587    		 2 C27 H42 O3 InChI=1S/C27H42O3/c1-18(8
    -6-14-26(3,4)30)22-12-13-
    23-21(9-7-15-27(22,23)5)1
    1-10-20-16-24(28)19(2)25(
    29)17-20/h9,16,18-19,22-2
    5,28-30H,6-8,12-15,17H2,1
    -5H3/t18-,19-,22-,23-,24-
    ,25-,27-/m1/s1;
    YCBJWNMIMDLOPD-ADFBMCJESA-N    		 CC1C(CC(=CC1O)C#CC2=CCCC3(C2CCC3C(C)CCCC
    (C)(C)O)C)O; C[C@H]1[C@@H](CC(=C[C@H]1O)
    C#CC2=CCC[C@]3([C@@H]2CC[C@@H]3[C@H](C)C
    CCC(C)(C)O)C)O; C[C@H](CCCC(C)(C)O)[C@H]
    1CC[C@@H]2C(=CCC[C@]12C)C#CC3=C[C@@H](O)
    [C@@H](C)[C@H](O)C3; OC3C=C(C#CC1=CCCC2(
    C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3C; C[CH
    ](CCCC(C)(C)O)[CH]1CC[CH]2C(=CCC[C]12C)C
    #CC3=C[CH](O)[CH](C)[CH](O)C3    		 (1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol
    15907
    CAA
    DB03059
    ZINC000096014521    		 115 C25 H40 N7 O18 P3 S InChI=1S/C25H40N7O18P3S/c
    1-13(33)8-16(35)54-7-6-27
    -15(34)4-5-28-23(38)20(37
    )25(2,3)10-47-53(44,45)50
    -52(42,43)46-9-14-19(49-5
    1(39,40)41)18(36)24(48-14
    )32-12-31-17-21(26)29-11-
    30-22(17)32/h11-12,14,18-
    20,24,36-37H,4-10H2,1-3H3
    ,(H,27,34)(H,28,38)(H,42,
    43)(H,44,45)(H2,26,29,30)
    (H2,39,40,41)/t14-,18-,19
    -,20+,24-/m1/s1;
    OJFDKHTZOUZBOS-CITAKDKDSA-N    		 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C
    )(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O
    [C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3
    c(N)ncnc23; CC(=O)CC(=O)SCCNC(=O)CCNC(=O
    )[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cn
    c3c(N)ncnc23; CC(=O)CC(=O)SCCNC(=O)CCNC(
    =O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(
    O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c
    2ncnc3N)O)OP(=O)(O)O)O; CC(=O)CC(=O)SCCN
    C(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O
    )OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O; O=C(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(
    C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(n
    cnc12)N)C(O)C3OP(=O)(O)O    		 ACETOACETYL-COENZYME A
    15908
    CAB
    ZINC000002046953    		 2 C5 H9 N O5 InChI=1S/C5H9NO5/c6-3(4(8
    )9)1-5(10,11)2-7/h2-3,10-
    11H,1,6H2,(H,8,9)/t3-/m0/
    s1;
    NKTBKFGHLWDKLW-VKHMYHEASA-N    		 O=CC(O)(O)CC(C(=O)O)N; N[CH](CC(O)(O)C=O
    )C(O)=O; N[C@@H](CC(O)(O)C=O)C(O)=O; C(C
    (C(=O)O)N)C(C=O)(O)O; C([C@@H](C(=O)O)N)
    C(C=O)(O)O    		 4,4-dihydroxy-5-oxo-L-norvaline
    15909
    CAC    		 54 C2 H6 As O2 InChI=1S/C2H7AsO2/c1-3(2,
    4)5/h1-2H3,(H,4,5)/p-1;
    OGGXGZAMXPVRFZ-UHFFFAOYSA-M    		 C[As](=O)(C)[O-]; C[As](C)([O-])=O; [O-]
    [As](=O)(C)C    		 CACODYLATE ION;
    dimethylarsinate
    15910
    CAD
    CHEMBL1231644
    DB02994    		 4 C2 H7 As O2 InChI=1S/C2H7AsO2/c1-3(2,
    4)5/h1-2H3,(H,4,5);
    OGGXGZAMXPVRFZ-UHFFFAOYSA-N    		 O=[As](O)(C)C; C[As](=O)(C)O; C[As](C)(O
    )=O    		 CACODYLIC ACID;
    HYDROXYDIMETHYLARSINE OXIDE
    15911
    CAE
    DB04501    		 1 C10 H18 InChI=1S/C10H18/c1-9(2)8-
    4-6-10(9,3)7-5-8/h8H,4-7H
    2,1-3H3/t8-,10+;
    BEWYHVAWEKZDPP-WAAGHKOSSA-N    		 CC1(C2CCC1(CC2)C)C; CC2(C)C1CCC2(CC1)C;
    CC12CCC(CC1)C2(C)C    		 CAMPHANE
    15912
    CAF
    DB03676    		 0 C5 H12 As N O3 S InChI=1S/C5H12AsNO3S/c1-6
    (2,10)11-3-4(7)5(8)9/h4H,
    3,7H2,1-2H3,(H,8,9)/t4-/m
    0/s1;
    HBKZDQYWGRUTJX-BYPYZUCNSA-N    		 C[As](=O)(C)SC[C@@H](C(=O)O)N; C[As](=O)
    (C)SCC(C(=O)O)N; C[As](C)(=O)SC[CH](N)C(
    O)=O; O=C(O)C(N)CS[As](=O)(C)C; C[As](C)
    (=O)SC[C@H](N)C(O)=O    		 S-DIMETHYLARSINOYL-CYSTEINE;
    CYSTEIN-S-YL CACODYLATE
    15913
    CAG
    ZINC000024574803    		 5 C18 H23 N6 O16 P3 InChI=1S/C18H23N6O16P3/c1
    -8(9-4-2-3-5-10(9)24(28)2
    9)38-42(32,33)40-43(34,35
    )39-41(30,31)36-6-11-13(2
    5)14(26)17(37-11)23-7-20-
    12-15(23)21-18(19)22-16(1
    2)27/h2-5,7-8,11,13-14,17
    ,25-26H,6H2,1H3,(H,30,31)
    (H,32,33)(H,34,35)(H3,19,
    21,22,27)/t8-,11-,13-,14-
    ,17-/m1/s1;
    NYWDUFBXCCSYMK-JPDTYCKISA-N    		 [O-][N+](=O)c1ccccc1C(OP(=O)(O)OP(=O)(O)
    OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)
    C4O)C; C[C@H](c1ccccc1[N+](=O)[O-])O[P@]
    (=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H
    ]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=
    O)N)O)O; C[C@@H](O[P@@](O)(=O)O[P@](O)(=
    O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@
    @H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+]
    ([O-])=O; CC(c1ccccc1[N+](=O)[O-])OP(=O)
    (O)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4
    c3N=C(NC4=O)N)O)O; C[CH](O[P](O)(=O)O[P]
    (O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C
    H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4[N+](
    [O-])=O    		 GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ESTER]
    15914
    CAH
    DB02817    		 9 C10 H16 O2 InChI=1S/C10H16O2/c1-9(2)
    6-4-8(12)10(9,3)5-7(6)11/
    h6-7,11H,4-5H2,1-3H3/t6-,
    7+,10-/m0/s1;
    DJQYBVLXBVJHMU-PJKMHFRUSA-N    		 CC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O; CC1(
    [C@H]2CC(=O)[C@@]1(C[C@H]2O)C)C; CC1(C)[
    CH]2CC(=O)[C]1(C)C[CH]2O; CC1(C2CC(=O)C1
    (CC2O)C)C; O=C1CC2C(C)(C1(CC2O)C)C    		 5-EXO-HYDROXYCAMPHOR
    15915
    CAI
    CHEMBL1231649
    DB11383    		 0 C42 H67 N O16 InChI=1S/C42H67NO16/c1-21
    (2)16-32(47)57-40-25(6)53
    -34(20-42(40,8)50)58-37-2
    4(5)54-41(36(49)35(37)43(
    9)10)59-38-27(14-15-44)17
    -22(3)28(46)12-13-29-30(5
    6-29)18-23(4)52-33(48)19-
    31(39(38)51-11)55-26(7)45
    /h12-13,15,21-25,27,29-31
    ,34-41,49-50H,14,16-20H2,
    1-11H3/b13-12+/t22-,23-,2
    4-,25+,27+,29+,30+,31-,34
    +,35-,36-,37-,38+,39+,40+
    ,41+,42-/m1/s1;
    FQVHOULQCKDUCY-OGHXVOSASA-N    		 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2O[
    C@H]2/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H
    ]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](
    C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O4)[C@@
    H]([C@H]3O)N(C)C)OC(C)=O; CC1CC(C(C(C(CC
    (=O)OC(CC2C(O2)C=CC1=O)C)OC(=O)C)OC)OC3C
    (C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)
    (C)O)N(C)C)O)CC=O; O=C(OC1C(O)(C)CC(OC1C
    )OC4C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C)CC
    3OC3C=CC(=O)C(C)CC2CC=O)C(O)C4N(C)C)C)CC
    (C)C; CO[CH]1[CH](CC(=O)O[CH](C)C[CH]2O[
    CH]2C=CC(=O)[CH](C)C[CH](CC=O)[CH]1O[CH]
    3O[CH](C)[CH](O[CH]4C[C](C)(O)[CH](OC(=O
    )CC(C)C)[CH](C)O4)[CH]([CH]3O)N(C)C)OC(C
    )=O; C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H]
    (CC(=O)O[C@@H](C[C@H]2[C@@H](O2)\C=C\C1=
    O)C)OC(=O)C)OC)O[C@H]3[C@@H]([C@H]([C@@H
    ]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](
    O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O    		 CARBOMYCIN A
    15916
    CAJ
    ZINC000098208731    		 4 C26 H44 N7 O18 P3 InChI=1S/C26H44N7O18P3/c1
    -4-46-17(35)7-5-6-9-28-16
    (34)8-10-29-24(38)21(37)2
    6(2,3)12-48-54(44,45)51-5
    3(42,43)47-11-15-20(50-52
    (39,40)41)19(36)25(49-15)
    33-14-32-18-22(27)30-13-3
    1-23(18)33/h13-15,19-21,2
    5,36-37H,4-12H2,1-3H3,(H,
    28,34)(H,29,38)(H,42,43)(
    H,44,45)(H2,27,30,31)(H2,
    39,40,41)/t15-,19-,20-,21
    +,25-/m1/s1;
    OMRRJLLNJAFEOX-ZMHDXICWSA-N    		 CCOC(=O)CCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)
    CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]
    ([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)
    (O)O)O; CCOC(=O)CCCCNC(=O)CCNC(=O)[C@H](
    O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1
    O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc
    3c(N)ncnc23; CCOC(=O)CCCCNC(=O)CCNC(=O)C
    (C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)
    n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCOC(=O)C
    CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(
    =O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O
    [P](O)(O)=O)n2cnc3c(N)ncnc23; O=C(OCC)CC
    CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(
    =O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=
    O)(O)O
    15917
    CAK
    ZINC000038955195    		 1 C7 H15 O8 P InChI=1S/C7H15O8P/c8-4-1-
    3(2-15-16(12,13)14)5(9)7(
    11)6(4)10/h3-11H,1-2H2,(H
    2,12,13,14)/t3-,4-,5-,6+,
    7+/m1/s1;
    FPLZFJHCPYNBEO-OVHBTUCOSA-N    		 C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O
    )O)COP(=O)(O)O; O[CH]1C[CH](CO[P](O)(O)=
    O)[CH](O)[CH](O)[CH]1O; O=P(O)(O)OCC1CC(
    O)C(O)C(O)C1O; C1C(C(C(C(C1O)O)O)O)COP(=
    O)(O)O; O[C@@H]1C[C@H](CO[P](O)(O)=O)[C@
    @H](O)[C@H](O)[C@H]1O    		 [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL DIHYDROGEN PHOSPHATE;
    [(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL PHOSPHORIC ACID
    15918
    CAL
    DB07542
    ZINC000033626079    		 0 C16 H31 N O3 InChI=1S/C16H31NO3/c1-11(
    2)8-13(16(19)20)10-15(18)
    14(17)9-12-6-4-3-5-7-12/h
    11-15,18H,3-10,17H2,1-2H3
    ,(H,19,20)/t13-,14+,15+/m
    1/s1;
    INCRGCAIRMMQQJ-ILXRZTDVSA-N    		 CC(C)C[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)
    =O; CC(C)CC(CC(C(CC1CCCCC1)N)O)C(=O)O; C
    C(C)C[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C
    (O)=O; O=C(O)C(CC(C)C)CC(O)C(N)CC1CCCCC1
    ; CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)N)
    O)C(=O)O    		 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID
    15919
    CAM
    CHEMBL504760
    DB01744
    ZINC000000967520    		 99 C10 H16 O InChI=1S/C10H16O/c1-9(2)7
    -4-5-10(9,3)8(11)6-7/h7H,
    4-6H2,1-3H3/t7-,10+/m1/s1;
    DSSYKIVIOFKYAU-XCBNKYQSSA-N    		 CC1(C)[CH]2CC[C]1(C)C(=O)C2; CC1(C)[C@@H
    ]2CC[C@@]1(C)C(=O)C2; O=C1CC2CCC1(C)C2(C
    )C; CC1(C2CCC1(C(=O)C2)C)C; CC1([C@@H]2C
    C[C@]1(C(=O)C2)C)C    		 CAMPHOR
    15920
    CAN
    CHEMBL1231652
    DB02821
    ZINC000001531042    		 5 C4 H10 N2 O3 InChI=1S/C4H10N2O3/c5-3(4
    (7)8)1-2-9-6/h3H,1-2,5-6H
    2,(H,7,8)/t3-/m0/s1;
    FQPGMQABJNQLLF-VKHMYHEASA-N    		 C(CON)C(C(=O)O)N; C(CON)[C@@H](C(=O)O)N;
    NOCC[C@H](N)C(O)=O; O=C(O)C(N)CCON; NOC
    C[CH](N)C(O)=O    		 CANALINE
    15921
    CAO
    DB01846
    ZINC000098208732    		 20 C21 H36 N7 O17 P3 S InChI=1S/C21H36N7O17P3S/c
    1-21(2,16(31)19(32)24-4-3
    -12(29)23-5-6-49-40)8-42-
    48(38,39)45-47(36,37)41-7
    -11-15(44-46(33,34)35)14(
    30)20(43-11)28-10-27-13-1
    7(22)25-9-26-18(13)28/h9-
    11,14-16,20,30-31,40H,3-8
    H2,1-2H3,(H,23,29)(H,24,3
    2)(H,36,37)(H,38,39)(H2,2
    2,25,26)(H2,33,34,35)/t11
    -,14-,15-,16+,20-/m1/s1;
    HWMGJMKHOJKGLQ-IBOSZNHHSA-N    		 O=C(NCCSO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
    P(=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]1O[C@H]([C@H](O)[C@@H]1O[P](O)
    (O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCC
    C(=O)NCCSO; CC(C)(COP(=O)(O)OP(=O)(O)OCC
    1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(
    C(=O)NCCC(=O)NCCSO)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)NCCSO)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)NCCSO    		 OXIDIZED COENZYME A
    15922
    CAP    		 733 C6 H14 O13 P2 InChI=1S/C6H14O13P2/c7-3(
    1-18-20(12,13)14)4(8)6(11
    ,5(9)10)2-19-21(15,16)17/
    h3-4,7-8,11H,1-2H2,(H,9,1
    0)(H2,12,13,14)(H2,15,16,
    17)/t3-,4-,6-/m1/s1;
    ITHCSGCUQDMYAI-ZMIZWQJLSA-N    		 C(C(C(C(COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O)
    (O)O; O[CH](CO[P](O)(O)=O)[CH](O)[C](O)(
    CO[P](O)(O)=O)C(O)=O; O=P(O)(O)OCC(O)C(O
    )C(O)(C(=O)O)COP(=O)(O)O; C([C@H]([C@H](
    [C@](COP(=O)(O)O)(C(=O)O)O)O)O)OP(=O)(O)
    O; O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@](O)
    (CO[P](O)(O)=O)C(O)=O    		 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE
    15923
    CAQ
    CHEMBL280998
    DB02232
    ZINC000013512214    		 67 C6 H6 O2 InChI=1S/C6H6O2/c7-5-3-1-
    2-4-6(5)8/h1-4,7-8H;
    YCIMNLLNPGFGHC-UHFFFAOYSA-N    		 c1ccc(c(c1)O)O; Oc1ccccc1O CATECHOL;
    1,2-DIHYDROXYBENZENE
    15924
    CAR
    CHEMBL596186
    DB02456
    ZINC000001785780    		 7 C9 H14 N3 O8 P InChI=1S/C9H14N3O8P/c10-5
    -1-2-12(9(15)11-5)8-7(14)
    6(13)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,13-14H,3H2
    ,(H2,10,11,15)(H2,16,17,1
    8)/t4-,6-,7+,8-/m1/s1;
    IERHLVCPSMICTF-CCXZUQQUSA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C(
    C(O2)COP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[
    C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@
    H]2O; O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O
    )(O)O; C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@
    H]([C@H](O2)COP(=O)(O)O)O)O    		 CYTOSINE ARABINOSE-5'-PHOSPHATE
    15925
    CAS
    DB03963    		 0 C5 H12 As N O2 S InChI=1S/C5H12AsNO2S/c1-6
    (2)10-3-4(7)5(8)9/h4H,3,7
    H2,1-2H3,(H,8,9)/t4-/m0/s
    1;
    UKLXSOVDMSQHMM-BYPYZUCNSA-N    		 C[As](C)SC[CH](N)C(O)=O; C[As](C)SC[C@@H
    ](C(=O)O)N; O=C(O)C(N)CS[As](C)C; C[As](
    C)SC[C@H](N)C(O)=O; C[As](C)SCC(C(=O)O)N    		 S-(DIMETHYLARSENIC)CYSTEINE
    15926
    CAT
    CHEMBL1180004
    DB02779
    ZINC000001673414    		 5 C15 H34 N InChI=1S/C15H34N/c1-5-6-7
    -8-9-10-11-12-13-14-15-16
    (2,3)4/h5-15H2,1-4H3/q+1;
    VICYBMUVWHJEFT-UHFFFAOYSA-N    		 CCCCCCCCCCCC[N+](C)(C)C; C(CCCC[N+](C)(C
    )C)CCCCCCC    		 DODECANE-TRIMETHYLAMINE
    15927
    CAU
    DB07543
    ZINC000001567835    		 14 C18 H22 N2 O2 InChI=1S/C18H22N2O2/c1-12
    (2)19-10-13(21)11-22-17-9
    -5-8-16-18(17)14-6-3-4-7-
    15(14)20-16/h3-9,12-13,19
    -21H,10-11H2,1-2H3/t13-/m
    0/s1;
    BQXQGZPYHWWCEB-ZDUSSCGKSA-N    		 CC(C)NCC(COc1cccc2c1c3ccccc3[nH]2)O; CC(
    C)NC[C@@H](COc1cccc2c1c3ccccc3[nH]2)O; C
    C(C)NC[CH](O)COc1cccc2[nH]c3ccccc3c12; C
    C(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12;
    OC(CNC(C)C)COc3cccc2c3c1c(cccc1)n2    		 (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol;
    (S)-Carazolol
    15928
    CAV
    ZINC000033821245    		 0 C15 H29 N O4 InChI=1S/C15H29NO4/c1-9(2
    )12(15(19)20)14(18)13(17)
    11(16)8-10-6-4-3-5-7-10/h
    9-14,17-18H,3-8,16H2,1-2H
    3,(H,19,20)/t11-,12+,13+,
    14+/m0/s1;
    VCIPTNRIUQKMFQ-REWJHTLYSA-N    		 CC(C)[CH]([CH](O)[CH](O)[CH](N)CC1CCCCC1
    )C(O)=O; O=C(O)C(C(C)C)C(O)C(O)C(N)CC1CC
    CCC1; CC(C)C(C(C(C(CC1CCCCC1)N)O)O)C(=O)
    O; CC(C)[C@H]([C@H]([C@@H]([C@H](CC1CCCC
    C1)N)O)O)C(=O)O; CC(C)[C@H]([C@@H](O)[C@
    H](O)[C@@H](N)CC1CCCCC1)C(O)=O    		 5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-HEXANOIC ACID
    15929
    CAW
    CHEMBL490000
    ZINC000045506150    		 1 C18 H20 N2 O7 InChI=1S/C18H20N2O7/c21-8
    -12-13(22)14(23)15(24)17(
    27-12)20-18(26)19-16(25)1
    1-7-3-5-9-4-1-2-6-10(9)11
    /h1-7,12-15,17,21-24H,8H2
    ,(H2,19,20,25,26)/t12-,13
    -,14+,15-,17-/m1/s1;
    VEHFJUDJKOIMSO-OWVAZHOYSA-N    		 OC[CH]1O[CH](NC(=O)NC(=O)c2cccc3ccccc23)
    [CH](O)[CH](O)[CH]1O; c1ccc2c(c1)cccc2C(
    =O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O; OC[C@H]
    1O[C@@H](NC(=O)NC(=O)c2cccc3ccccc23)[C@H
    ](O)[C@@H](O)[C@@H]1O; O=C(NC1OC(C(O)C(O
    )C1O)CO)NC(=O)c3c2ccccc2ccc3; c1ccc2c(c1
    )cccc2C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@
    @H]([C@H](O3)CO)O)O)O    		 N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-1-carboxamide
    15930
    CAX
    DB02906
    ZINC000012502823    		 12 C10 H18 O3 InChI=1S/C10H18O3/c1-6-8(
    11)4-7(5-9(12)13)10(6,2)3
    /h6-7,9,12-13H,4-5H2,1-3H
    3/t6-,7+/m1/s1;
    KAXFPJKKGITBPU-RQJHMYQMSA-N    		 C[C@@H]1C(=O)C[C@@H](CC(O)O)C1(C)C; CC1C
    (=O)CC(C1(C)C)CC(O)O; O=C1C(C)C(C)(C)C(C
    C(O)O)C1; C[C@@H]1C(=O)C[C@H](C1(C)C)CC(
    O)O; C[CH]1C(=O)C[CH](CC(O)O)C1(C)C    		 (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE;
    (2S,4S)-ALPHA-CAMPHOLINIC ACID
    15931
    CAY    		 0 C5 H9 N O4 S InChI=1/C5H9NO4S/c6-3(5(9
    )10)1-11-2-4(7)8/h3H,1-2,
    6H2,(H,7,8)(H,9,10)/t3-/m
    0/s1/f/h7,9H;
    GBFLZEXEOZUWRN-IQTGVIGADU    		 N[CH](CSCC(O)=O)C(O)=O; C(C(C(=O)O)N)SCC
    (=O)O; O=C(O)C(N)CSCC(=O)O; C([C@@H](C(=
    O)O)N)SCC(=O)O; N[C@@H](CSCC(O)=O)C(O)=O    		 CARBOXYMETHYLENECYSTEINE
    15932
    CAZ
    DB03530
    ZINC000015598888    		 28 C17 H19 N5 O7 S2 InChI=1S/C17H19N5O7S2/c1-
    7-5-30-13(21-10(7)14(25)2
    6)8(4-23)19-12(24)11(9-6-
    31-16(18)20-9)22-29-17(2,
    3)15(27)28/h4,6,8,13H,1,5
    H2,2-3H3,(H2,18,20)(H,19,
    24)(H,25,26)(H,27,28)/b22
    -11-/t8-,13-/m1/s1;
    VEHPZKIFULQYFS-BZXVCXBKSA-N    		 CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O
    )C2N=C(C(=C)CS2)C(=O)O; CC(C)(C(=O)O)O/N
    =C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2N
    =C(C(=C)CS2)C(=O)O; CC(C)(O\N=C(/C(=O)N[
    C@H](C=O)[C@H]1SCC(=C)C(=N1)C(O)=O)c2csc
    (N)n2)C(O)=O; CC(C)(ON=C(C(=O)N[CH](C=O)
    [CH]1SCC(=C)C(=N1)C(O)=O)c2csc(N)n2)C(O)
    =O; O=C(O)C(O\N=C(/C(=O)NC(C=O)C1N=C(\C(
    =C)CS1)C(=O)O)c2nc(sc2)N)(C)C    		 ACYLATED CEFTAZIDIME
    15933
    CB0
    ZINC000085478952    		 2 C2 H2 Br2 InChI=1S/C2H2Br2/c3-1-2-4
    /h1-2H/b2-1-;
    UWTUEMKLYAGTNQ-UPHRSURJSA-N    		 C(=C\Br)\Br; BrC=CBr; Br\C=C/Br; Br[C@H]
    =[C@H]Br; C(=CBr)Br    		 CIS-DIBROMOETHENE
    15934
    CB1
    CHEMBL23330
    DB04253
    ZINC000004475105    		 13 C9 H8 N4 O5 InChI=1S/C9H8N4O5/c10-9(1
    4)5-3-7(11-1-2-11)8(13(17
    )18)4-6(5)12(15)16/h3-4H,
    1-2H2,(H2,10,14);
    WOCXQMCIOTUMJV-UHFFFAOYSA-N    		 c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O
    -])C(=O)N; NC(=O)c1cc(N2CC2)c(cc1[N+]([O
    -])=O)[N+]([O-])=O; [O-][N+](=O)c1c(cc(c
    (c1)[N+]([O-])=O)N2CC2)C(=O)N    		 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE;
    CB1954;
    Tretazicar
    15935
    CB2    		 0 C9 H13 Br N3 O8 P InChI=1S/C9H13BrN3O8P/c10
    -3-1-13(9(16)12-7(3)11)8-
    6(15)5(14)4(21-8)2-20-22(
    17,18)19/h1,4-6,8,14-15H,
    2H2,(H2,11,12,16)(H2,17,1
    8,19)/t4-,5-,6+,8-/m1/s1;
    KOHPTSGPCYTYFB-MNCSTQPFSA-N    		 C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H]
    (O2)COP(=O)(O)O)O)O)N)Br; C1=C(C(=NC(=O)
    N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)Br; NC1=N
    C(=O)N(C=C1Br)[C@@H]2O[C@H](CO[P](O)(O)=
    O)[C@@H](O)[C@@H]2O; NC1=NC(=O)N(C=C1Br)
    [CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O;
    BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)
    (O)O)N    		 PHOSPHORIC ACID MONO-[5-(4-AMINO-5-BROMO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER;
    5-BROMO-CYTIDINEMONOPHOSPHATE
    15936
    CB3
    CHEMBL389051
    DB03541
    ZINC000008655373    		 0 C24 H23 N5 O6 InChI=1S/C24H23N5O6/c1-2-
    11-29(13-14-3-8-18-17(12-
    14)22(33)28-24(25)27-18)1
    6-6-4-15(5-7-16)21(32)26-
    19(23(34)35)9-10-20(30)31
    /h1,3-8,12,19H,9-11,13H2,
    (H,26,32)(H,30,31)(H,34,3
    5)(H3,25,27,28,33)/t19-/m
    0/s1;
    LTKHPMDRMUCUEB-IBGZPJMESA-N    		 NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[
    CH](CCC(O)=O)C(O)=O)ccc2N1; NC1=NC(=O)c2
    cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)
    =O)C(O)=O)ccc2N1; O=C(O)C(NC(=O)c1ccc(cc
    1)N(CC#C)Cc2ccc3NC(=NC(=O)c3c2)N)CCC(=O)
    O; C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc
    (cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O; C#CCN
    (Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=
    O)NC(CCC(=O)O)C(=O)O    		 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID
    15937
    CB4
    CHEMBL1231661
    DB04035
    ZINC000169748484    		 19 C10 H15 B N4 O6 S InChI=1S/C10H15BN4O6S/c1-
    10(2,8(17)18)21-15-6(5-3-
    22-9(12)14-5)7(16)13-4-11
    (19)20/h3,19-20H,4H2,1-2H
    3,(H2,12,14)(H,13,16)(H,1
    7,18)/b15-6-;
    ZECCQELUYUPTSB-UUASQNMZSA-N    		 CC(C)(O\N=C(/C(=O)NCB(O)O)c1csc(N)n1)C(O
    )=O; CC(C)(ON=C(C(=O)NCB(O)O)c1csc(N)n1)
    C(O)=O; B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1cs
    c(n1)N)(O)O; O=C(O)C(O\N=C(\c1nc(sc1)N)C
    (=O)NCB(O)O)(C)C    		 PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE
    15938
    CB5    		 3 C4 H22 B18 Co InChI=1S/2C2H11B9.Co/c3-1
    -2-4-6(3)9(3)5(1)7(1,2)8(
    2,4)10(4,6,9)11(5,7,8)9;3
    -1-2-5-6(3)7(3)10-4(1)8(1
    ,2,10)9(2,5,10)11(5,6,7)1
    0;/h2*1-11H;/q2*-1;+2/t2*
    3-;/m10./s1;
    LCYCHKJZRWLTHW-NQCAZLHCSA-N    		 [BH]12[BH]345[BH]167[BH]389[BH]413[BH]54
    [BH]115[BH]383[CH]966[CH]722[Co]3611367(
    [BH]524)[BH]24[BH]115[BH]228[BH]119[BH]3
    53[BH]115[BH]922[BH]88[BH]211[CH]684[CH]
    7153; [B@H]12[BH]345[BH]167[BH]389[BH]41
    3[BH]54[BH]115[BH]383[CH]966[CH]722[Co]3
    611367([BH]524)[BH]24[BH]115[BH]228[BH]1
    19[BH]353[BH]115[BH]922[BH]88[BH]211[CH]
    684[CH]7153; [Co]|1|2|3|4|5|6|7|8([BH]9%
    10[BH]%11%12|1[BH]9%13[BH]%11%14%15[BH]%
    16|2%12[CH]%17%18|3[CH]%19|4%10[BH-]%20[
    BH]%17%19%21[BH]%14%16%18[BH+]%13%15%20%
    21)[BH]%22%23[BH]%24%25|5[BH]%26%27|6[CH
    ]%28%29|7[CH]%30|8%22[BH]%31%32[BH]%23%2
    4%33[BH]%25%26%34[BH]%27%28%35[BH]%29%30
    %31[BH]%32%33%34%35    		 COBALT BIS(1,2-DICARBOLLIDE)
    15939
    CB6
    CHEMBL1208355
    ZINC000045254081    		 9 C17 H18 O6 S InChI=1S/C17H18O6S/c1-9-2
    -3-14-10(4-9)5-11(24-14)8
    -23-13-7-17(22,16(20)21)6
    -12(18)15(13)19/h2-5,7,12
    ,15,18-19,22H,6,8H2,1H3,(
    H,20,21)/t12-,15+,17-/m1/
    s1;
    BNUWPGVZRDEWEX-ISTRZQFTSA-N    		 Cc1ccc2c(c1)cc(s2)COC3=CC(CC(C3O)O)(C(=O
    )O)O; Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)
    [C@@H]3O)C(O)=O)cc2c1; Cc1ccc2c(c1)cc(s2
    )COC3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O;
    Cc1ccc2sc(COC3=C[C](O)(C[CH](O)[CH]3O)C
    (O)=O)cc2c1; O=C(O)C3(O)C=C(OCc2sc1ccc(c
    c1c2)C)C(O)C(O)C3    		 (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid
    15940
    CB7
    CHEMBL1852591
    ZINC000072104787    		 1 C25 H22 O6 S2 InChI=1S/C25H22O6S2/c26-1
    9-12-25(30,24(28)29)18(11
    -14-1-3-20-16(9-14)5-7-32
    -20)23(22(19)27)31-13-15-
    2-4-21-17(10-15)6-8-33-21
    /h1-10,19,22,26-27,30H,11
    -13H2,(H,28,29)/t19-,22+,
    25-/m1/s1;
    MGSLLSIRNDMRFT-RZTXVSJASA-N    		 c1cc2c(ccs2)cc1CC3=C([C@H]([C@@H](C[C@@]
    3(C(=O)O)O)O)O)OCc4ccc5c(c4)ccs5; O[C@@H
    ]1C[C@](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[
    C@H]1O)Cc4ccc5sccc5c4; O[CH]1C[C](O)(C(O
    )=O)C(=C(OCc2ccc3sccc3c2)[CH]1O)Cc4ccc5s
    ccc5c4; c1cc2c(ccs2)cc1CC3=C(C(C(CC3(C(=
    O)O)O)O)O)OCc4ccc5c(c4)ccs5    		 (1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE
    15941
    CB8
    CHEMBL1852419
    ZINC000072104825    		 1 C21 H20 O6 S2 InChI=1S/C21H20O6S2/c22-1
    6-10-21(26,20(24)25)15(9-
    13-5-3-7-28-13)19(18(16)2
    3)27-11-14-8-12-4-1-2-6-1
    7(12)29-14/h1-8,16,18,22-
    23,26H,9-11H2,(H,24,25)/t
    16-,18+,21-/m1/s1;
    ILDPLWRWUROBLZ-PLMTUMEDSA-N    		 O[CH]1C[C](O)(C(O)=O)C(=C(OCc2sc3ccccc3c
    2)[CH]1O)Cc4sccc4; c1ccc2c(c1)cc(s2)COC3
    =C(C(CC(C3O)O)(C(=O)O)O)Cc4cccs4; c1ccc2
    c(c1)cc(s2)COC3=C([C@](C[C@H]([C@@H]3O)O
    )(C(=O)O)O)Cc4cccs4; O[C@@H]1C[C@](O)(C(
    O)=O)C(=C(OCc2sc3ccccc3c2)[C@H]1O)Cc4scc
    c4    		 (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE
    15942
    CB9
    ZINC000058649790    		 4 C17 H20 N2 O6 S InChI=1S/C17H20N2O6S/c1-1
    7(2)12(16(24)25)19-14(26-
    17)10(8-20)18-13(21)11(15
    (22)23)9-6-4-3-5-7-9/h3-8
    ,10-12,14,19H,1-2H3,(H,18
    ,21)(H,22,23)(H,24,25)/t1
    0-,11+,12+,14-/m1/s1;
    YABPSSAFCROUQF-OWTLIXCDSA-N    		 CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)C(=O)
    O)C(=O)O)C; CC1(C)S[C@@H](N[C@H]1C(O)=O)
    [C@H](NC(=O)[C@@H](C(O)=O)c2ccccc2)C=O;
    O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccc
    cc2)C(=O)O; CC1(C)S[CH](N[CH]1C(O)=O)[CH
    ](NC(=O)[CH](C(O)=O)c2ccccc2)C=O; CC1([C
    @@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@H](c2
    ccccc2)C(=O)O)C(=O)O)C    		 (2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    Bound form of Carbenicillin
    15943
    CBA
    ZINC000015604329    		 1 C12 H17 N2 O11 P InChI=1S/C12H17N2O11P/c1-
    5-8(15)7(6(2-13-5)4-25-26
    (22,23)24)3-14-12(21,11(1
    9)20)9(16)10(17)18/h2,9,1
    4-16,21H,3-4H2,1H3,(H,17,
    18)(H,19,20)(H2,22,23,24)
    /t9-,12+/m0/s1;
    SMJZVFGOJYUMBO-JOYOIKCWSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[C](O)([CH](O)C
    (O)=O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O)(O
    )O)CN[C@@]([C@H](C(=O)O)O)(C(=O)O)O)O; C
    c1ncc(CO[P](O)(O)=O)c(CN[C@@](O)([C@@H](
    O)C(O)=O)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O
    )(O)O)CNC(C(C(=O)O)O)(C(=O)O)O)O; O=C(O)
    C(O)C(O)(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(
    O)O    		 N-PYRIDOXYL-2,3-DIHYDROXYASPARTIC ACID-5-MONOPHOSPHATE
    15944
    CBB
    CHEMBL92836
    ZINC000002047781    		 1 C25 H23 N5 O2 InChI=1S/C25H23N5O2/c26-2
    3(27)19-8-3-5-16(11-19)14
    -30-21-10-2-1-7-18(21)13-
    22(30)25(31)32-15-17-6-4-
    9-20(12-17)24(28)29/h1-13
    H,14-15H2,(H3,26,27)(H3,2
    8,29);
    ZJZBBFMRHRUCQD-UHFFFAOYSA-N    		 NC(=N)c1cccc(COC(=O)c2cc3ccccc3n2Cc4cccc
    (c4)C(N)=N)c1; [H]/N=C(/c1cccc(c1)Cn2c3c
    cccc3cc2C(=O)OCc4cccc(c4)/C(=N\[H])/N)\N
    ; c1ccc2c(c1)cc(n2Cc3cccc(c3)C(=N)N)C(=O
    )OCc4cccc(c4)C(=N)N    		 1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID 3-CARBAMIMIDOYL-BENZYLESTER;
    (3-carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate
    15945
    CBC
    CHEMBL1231666
    DB07544
    ZINC000016051764    		 5 C16 H10 Cl F3 N2 O4 S InChI=1S/C16H10ClF3N2O4S/
    c17-10-5-6-12-9(7-10)8-13
    (26-12)15(23)21-22-27(24,
    25)14-4-2-1-3-11(14)16(18
    ,19)20/h1-8,22H,(H,21,23);
    ZLQBZYKAQQWOTK-UHFFFAOYSA-N    		 c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc
    3cc(ccc3o2)Cl; FC(F)(F)c1ccccc1S(=O)(=O)
    NNC(=O)c3oc2ccc(Cl)cc2c3; FC(F)(F)c1cccc
    c1[S](=O)(=O)NNC(=O)c2oc3ccc(Cl)cc3c2    		 N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE
    15946
    CBD
    CHEMBL572528
    DB02633
    ZINC000085427635    		 15 C29 H20 Cl N7 O11 S3 InChI=1S/C29H20ClN7O11S3/
    c30-27-35-28(33-16-7-3-4-
    8-19(16)49(40,41)42)37-29
    (36-27)34-17-10-9-13(11-2
    0(17)50(43,44)45)32-18-12
    -21(51(46,47)48)24(31)23-
    22(18)25(38)14-5-1-2-6-15
    (14)26(23)39/h1-12,32H,31
    H2,(H,40,41,42)(H,43,44,4
    5)(H,46,47,48)(H2,33,34,3
    5,36,37);
    YKCWQPZFAFZLBI-UHFFFAOYSA-N    		 Clc1nc(nc(n1)Nc5ccc(Nc4cc(c(N)c3C(=O)c2c
    cccc2C(=O)c34)S(=O)(=O)O)cc5S(=O)(=O)O)N
    c6ccccc6S(=O)(=O)O; c1ccc2c(c1)C(=O)c3c(
    cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(c(c4)S(=
    O)(=O)O)Nc5nc(nc(n5)Cl)Nc6ccccc6S(=O)(=O
    )O; Nc1c(cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4
    [S](O)(=O)=O)n3)c(c2)[S](O)(=O)=O)c5C(=O
    )c6ccccc6C(=O)c15)[S](O)(=O)=O    		 CIBACRON BLUE
    15947
    CBE
    CHEMBL1231667
    DB04657
    ZINC000000043478    		 37 C12 H13 N O2 S InChI=1S/C12H13NO2S/c1-9-
    11(16-8-7-15-9)12(14)13-1
    0-5-3-2-4-6-10/h2-6H,7-8H
    2,1H3,(H,13,14);
    GYSSRZJIHXQEHQ-UHFFFAOYSA-N    		 CC1=C(SCCO1)C(=O)Nc2ccccc2; O=C(C=1SCCOC
    =1C)Nc2ccccc2    		 2-METHYL-N-PHENYL-5,6-DIHYDRO-1,4-OXATHIINE-3-CARBOXAMIDE;
    5,6-DIHYDRO-2-METHYL-1,4-OXATHIIN-3-CARBOXANILID;
    CARBOXIN;
    CBX
    15948
    CBF
    DB02719
    ZINC000005830039    		 1 C7 H13 N O7 InChI=1S/C7H13NO7/c8-6(13
    )7(14)5(12)4(11)3(10)2(1-
    9)15-7/h2-5,9-12,14H,1H2,
    (H2,8,13)/t2-,3-,4+,5-,7-
    /m1/s1;
    DTZYCNDAJQDPQC-UHKLXPPTSA-N    		 NC(=O)[C]1(O)O[CH](CO)[CH](O)[CH](O)[CH]
    1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@@](O1
    )(C(=O)N)O)O)O)O)O; O=C(N)C1(O)OC(C(O)C(
    O)C1O)CO; C(C1C(C(C(C(O1)(C(=O)N)O)O)O)O
    )O; NC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@
    H](O)[C@H]1O    		 (2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide;
    C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE
    15949
    CBG
    CHEMBL275626
    ZINC000000895256    		 1 C3 H6 O InChI=1S/C3H6O/c1-2-3-4/h
    3H,2H2,1H3;
    NBBJYMSMWIIQGU-UHFFFAOYSA-N    		 CCC=O; O=CCC PROPANAL
    15950
    CBH
    DB02337
    ZINC000002047772    		 2 C9 H17 N O4 S InChI=1S/C9H17NO4S/c10-7(
    9(13)14)4-6-15-5-2-1-3-8(
    11)12/h7H,1-6,10H2,(H,11,
    12)(H,13,14)/t7-/m0/s1;
    BMONDXDFXRPNKQ-ZETCQYMHSA-N    		 C(CCSCC[C@@H](C(=O)O)N)CC(=O)O; N[C@@H](
    CCSCCCCC(O)=O)C(O)=O; N[CH](CCSCCCCC(O)=
    O)C(O)=O; C(CCSCCC(C(=O)O)N)CC(=O)O; O=C
    (O)CCCCSCCC(C(=O)O)N    		 S-(D-CARBOXYBUTYL)-L-HOMOCYSTEINE
    15951
    CBI    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)6(16)9(19)12(22-3)
    23-10-4(2-14)21-11(20)8(1
    8)7(10)17/h3-20H,1-2H2/t3
    -,4-,5-,6+,7-,8-,9-,10-,1
    1-,12+/m1/s1;
    GUBGYTABKSRVRQ-QRZGKKJRSA-N    		 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)
    [C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@
    H]1O; O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O
    )C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)
    O)CO)O)O)O)O; C([C@@H]1[C@H]([C@@H]([C@H
    ]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H](
    [C@H]2O)O)O)CO)O)O)O)O; OC[CH]1O[CH](O[C
    H]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)
    [CH](O)[CH]1O    		 CELLOBIOSE
    15952
    CBJ
    ZINC000066166928    		 12 C18 H12 Br N O6 InChI=1S/C18H12BrNO6/c19-
    10-2-3-12-11(7-10)15(21)1
    7(22)20(12)8-9-1-4-13-16(
    14(9)18(23)24)26-6-5-25-1
    3/h1-4,7H,5-6,8H2,(H,23,2
    4);
    ALXMSKACQCRMOE-UHFFFAOYSA-N    		 O=C(O)c2c(ccc1OCCOc12)CN4c3ccc(Br)cc3C(=
    O)C4=O; c1cc2c(cc1Br)C(=O)C(=O)N2Cc3ccc4
    c(c3C(=O)O)OCCO4; OC(=O)c1c(CN2C(=O)C(=O
    )c3cc(Br)ccc23)ccc4OCCOc14    		 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    15953
    CBK    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)6(16)9(19)12(22-3)
    23-10-4(2-14)21-11(20)8(1
    8)7(10)17/h3-20H,1-2H2/t3
    -,4-,5-,6+,7-,8-,9-,10-,1
    1+,12+/m1/s1;
    GUBGYTABKSRVRQ-MFRLZQSSSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[
    C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)C
    O)O)O)O)O; O(C1C(OC(O)C(O)C1O)CO)C2OC(C(
    O)C(O)C2O)CO; C(C1C(C(C(C(O1)OC2C(OC(C(C
    2O)O)O)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[C
    H](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](
    O)[CH]1O; OC[C@H]1O[C@@H](O[C@H]2[C@H](O
    )[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C
    @@H](O)[C@@H]1O    		 4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose
    15954
    CBL
    CHEMBL515
    DB00291
    ZINC000000001115    		 1 C14 H19 Cl2 N O2 InChI=1S/C14H19Cl2NO2/c15
    -8-10-17(11-9-16)13-6-4-1
    2(5-7-13)2-1-3-14(18)19/h
    4-7H,1-3,8-11H2,(H,18,19);
    JCKYGMPEJWAADB-UHFFFAOYSA-N    		 OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl; c1cc(ccc
    1CCCC(=O)O)N(CCCl)CCCl; ClCCN(c1ccc(cc1)
    CCCC(=O)O)CCCl    		 CHLORAMBUCIL
    15955
    CBM    		 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
    15956
    CBN
    CHEMBL303984
    DB03966
    ZINC000004102306    		 1 C35 H37 Cl N2 O11 InChI=1S/C35H37ClN2O11/c1
    -16(2)7-9-18-15-19(10-13-
    22(18)39)31(42)38-25-26(4
    0)20-11-14-23(24(36)28(20
    )47-33(25)44)46-34-27(41)
    29(30(45-6)35(4,5)49-34)4
    8-32(43)21-12-8-17(3)37-2
    1/h7-8,10-15,27,29-30,34,
    37,39-41H,9H2,1-6H3,(H,38
    ,42)/t27-,29+,30-,34-/m1/
    s1;
    FJAQNRBDVKIIKK-LFLQOBSNSA-N    		 Cc1ccc([nH]1)C(=O)O[C@H]2[C@H]([C@@H](OC
    ([C@@H]2OC)(C)C)Oc3ccc4c(c3Cl)OC(=O)C(=C
    4O)NC(=O)c5ccc(c(c5)CC=C(C)C)O)O; O=C(c1
    ccc(O)c(c1)C\C=C(/C)C)NC4=C(O)c5ccc(OC3O
    C(C(OC)C(OC(=O)c2ccc(n2)C)C3O)(C)C)c(Cl)
    c5OC4=O; CO[C@@H]1[C@@H](OC(=O)c2[nH]c(C
    )cc2)[C@@H](O)[C@H](Oc3ccc4C(=C(NC(=O)c5
    ccc(O)c(CC=C(C)C)c5)C(=O)Oc4c3Cl)O)OC1(C
    )C; Cc1ccc([nH]1)C(=O)OC2C(C(OC(C2OC)(C)
    C)Oc3ccc4c(c3Cl)OC(=O)C(=C4O)NC(=O)c5ccc
    (c(c5)CC=C(C)C)O)O; CO[CH]1[CH](OC(=O)c2
    [nH]c(C)cc2)[CH](O)[CH](Oc3ccc4C(=C(NC(=
    O)c5ccc(O)c(CC=C(C)C)c5)C(=O)Oc4c3Cl)O)O
    C1(C)C    		 CLOROBIOCIN
    15957
    CBO
    CHEMBL499915
    DB02329
    ZINC000003977823    		 11 C34 H50 O7 InChI=1S/C34H50O7/c1-29(2
    )23-10-13-34(7)27(32(23,5
    )12-11-24(29)41-26(38)9-8
    -25(36)37)22(35)18-20-21-
    19-31(4,28(39)40)15-14-30
    (21,3)16-17-33(20,34)6/h1
    8,21,23-24,27H,8-17,19H2,
    1-7H3,(H,36,37)(H,39,40)/
    t21-,23-,24-,27+,30+,31-,
    32-,33+,34+/m0/s1;
    OBZHEBDUNPOCJG-WBXJDKIVSA-N    		 CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H
    ]1OC(=O)CCC(=O)O)C)C(=O)C=C4[C@]3(CC[C@@
    ]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C; C
    C1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(
    =O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(
    O)=O)OC(=O)CCC(O)=O; CC1(C)[C@H](CC[C@@]
    2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@
    H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)
    OC(=O)CCC(O)=O; O=C(O)CCC(=O)OC4CCC3(C5C
    (=O)C=C2C1CC(C(=O)O)(C)CCC1(C)CCC2(C5(CC
    C3C4(C)C)C)C)C; CC1(C2CCC3(C(C2(CCC1OC(=
    O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(
    C)C(=O)O)C)C)C)C    		 CARBENOXOLONE
    15958
    CBP
    CHEMBL93687
    DB02049
    ZINC000003821624    		 4 C19 H20 Cl N O6 S InChI=1S/C19H20ClNO6S/c20
    -14-1-3-15(4-2-14)27-16-5
    -7-17(8-6-16)28(24,25)19(
    13-18(22)21-23)9-11-26-12
    -10-19/h1-8,23H,9-13H2,(H
    ,21,22);
    QOPFTBAEAJQKSY-UHFFFAOYSA-N    		 ONC(=O)CC1(CCOCC1)[S](=O)(=O)c2ccc(Oc3cc
    c(Cl)cc3)cc2; O=S(=O)(c2ccc(Oc1ccc(Cl)cc
    1)cc2)C3(CC(=O)NO)CCOCC3; c1cc(ccc1Oc2cc
    c(cc2)Cl)S(=O)(=O)C3(CCOCC3)CC(=O)NO    		 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE
    15959
    CBQ
    CHEMBL54714
    DB03649    		 2 C6 H9 Cl N2 O6 P2 InChI=1S/C6H9ClN2O6P2/c7-
    4-1-2-5(8-3-4)9-6(16(10,1
    1)12)17(13,14)15/h1-3,6H,
    (H,8,9)(H2,10,11,12)(H2,1
    3,14,15);
    BNMYZGAZFGNKTH-UHFFFAOYSA-N    		 O[P](O)(=O)C(Nc1ccc(Cl)cn1)[P](O)(O)=O;
    O=P(O)(O)C(Nc1ncc(Cl)cc1)P(=O)(O)O; c1cc
    (ncc1Cl)NC(P(=O)(O)O)P(=O)(O)O    		 [(5-CHLORO-PYRIDIN-2-YLAMINO)-PHOSPHONO-METHYL]-PHOSPHONIC ACID;
    [{(5-CHLORO-2-PYRIDINYL)AMINO} METHYLENE]-1,1-BISPHOSPHONATE
    15960
    CBR
    ZINC000034530901    		 0 C9 H13 Br N3 O7 P InChI=1S/C9H13BrN3O7P/c10
    -4-2-13(9(15)12-8(4)11)7-
    1-5(14)6(20-7)3-19-21(16,
    17)18/h2,5-7,14H,1,3H2,(H
    2,11,12,15)(H2,16,17,18)/
    t5-,6+,7+/m0/s1;
    PLDRCXOBLRYJSZ-RRKCRQDMSA-N    		 NC1=NC(=O)N(C=C1Br)[C@H]2C[C@H](O)[C@@H]
    (CO[P](O)(O)=O)O2; C1C(C(OC1N2C=C(C(=NC2
    =O)N)Br)COP(=O)(O)O)O; C1[C@@H]([C@H](O[
    C@H]1N2C=C(C(=NC2=O)N)Br)COP(=O)(O)O)O;
    BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(
    O)O)N; NC1=NC(=O)N(C=C1Br)[CH]2C[CH](O)[
    CH](CO[P](O)(O)=O)O2    		 5-BROMO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
    15961
    CBT
    CHEMBL186174
    DB04037
    ZINC000006535578    		 2 C15 H13 Cl2 N5 InChI=1S/C15H13Cl2N5/c16-
    13-5-1-11(2-6-13)9-22(15-
    18-20-21-19-15)10-12-3-7-
    14(17)8-4-12/h1-8H,9-10H2
    ,(H,18,19,20,21);
    UOUXILZUBDIWQU-UHFFFAOYSA-N    		 c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl;
    Clc1ccc(CN(Cc2ccc(Cl)cc2)c3n[nH]nn3)cc1
    ; Clc1ccc(cc1)CN(c2nnnn2)Cc3ccc(Cl)cc3    		 N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL-5-AMINE
    15962
    CBU
    CHEMBL1231671
    ZINC000100032893    		 3 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2(8
    )4(10)6(12)5(11)3(1)9/h1-
    12H/t1-,2-,3-,4-,5+,6+/m0
    /s1;
    CDAISMWEOUEBRE-LKPKBOIGSA-N    		 C1(C(C(C(C(C1O)O)O)O)O)O; O[C@H]1[C@H](O
    )[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O; OC1
    C(O)C(O)C(O)C(O)C1O; O[CH]1[CH](O)[CH](O
    )[CH](O)[CH](O)[CH]1O    		 (1R,2R,3S,4S,5S,6S)-CYCLOHEXANE-1,2,3,4,5,6-HEXOL
    15963
    CBV
    ZINC000031490606    		 0 C9 H13 Br N3 O8 P InChI=1S/C9H13BrN3O8P/c10
    -3-1-13(9(16)12-7(3)11)8-
    6(15)5(14)4(21-8)2-20-22(
    17,18)19/h1,4-6,8,14-15H,
    2H2,(H2,11,12,16)(H2,17,1
    8,19)/t4-,5-,6-,8-/m1/s1;
    KOHPTSGPCYTYFB-UAKXSSHOSA-N    		 NC1=NC(=O)N(C=C1Br)[C@@H]2O[C@H](CO[P](O
    )(O)=O)[C@@H](O)[C@H]2O; C1=C(C(=NC(=O)N
    1C2C(C(C(O2)COP(=O)(O)O)O)O)N)Br; C1=C(C
    (=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)C
    OP(=O)(O)O)O)O)N)Br; NC1=NC(=O)N(C=C1Br)
    [CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O;
    BrC=1C(=NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)
    (O)O)N    		 5-BROMOCYTIDINE 5'-(DIHYDROGEN PHOSPHATE)
    15964
    CBW
    CHEMBL230006
    DB13089
    ZINC000019203131    		 6 C30 H46 O4 InChI=1S/C30H46O4/c1-25(2
    )21-8-11-30(7)23(28(21,5)
    10-9-22(25)32)20(31)16-18
    -19-17-27(4,24(33)34)13-1
    2-26(19,3)14-15-29(18,30)
    6/h16,19,21-23,32H,8-15,1
    7H2,1-7H3,(H,33,34)/t19-,
    21-,22-,23+,26+,27-,28-,2
    9+,30+/m0/s1;
    MPDGHEJMBKOTSU-YKLVYJNSSA-N    		 CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5
    (C4CC(CC5)(C)C(=O)O)C)C)C)C; CC1(C)[CH](
    O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[
    CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O; CC
    1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)
    [C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(
    C)CC[C@@]34C)C(O)=O; CC1([C@@H]2CC[C@@]3
    ([C@@H]([C@]2(CC[C@@H]1O)C)C(=O)C=C4[C@]
    3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)
    C)C)C; O=C(O)C5(C)CC4C3=CC(=O)C1C(CCC2C1
    (C)CCC(O)C2(C)C)(C)C3(C)CCC4(C)CC5    		 (3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID
    15965
    CBX    		 0 C H2 O2 InChI=1/CH2O2/c2-1-3/h1H,
    (H,2,3)/f/h2H;
    BDAGIHXWWSANSR-QEZKKOIZCL    		 C(=O)O; OC=O; O=CO CARBOXY GROUP
    15966
    CBY    		 17 C48 H72 Co N11 O8 InChI=1S/C48H73N11O8.Co/c
    1-23(60)22-55-38(67)16-17
    -45(6)29(18-35(52)64)43-4
    8(9)47(8,21-37(54)66)28(1
    2-15-34(51)63)40(59-48)25
    (3)42-46(7,20-36(53)65)26
    (10-13-32(49)61)30(56-42)
    19-31-44(4,5)27(11-14-33(
    50)62)39(57-31)24(2)41(45
    )58-43;/h19,23,26-29,43,6
    0H,10-18,20-22H2,1-9H3,(H
    14,49,50,51,52,53,54,55,5
    6,57,58,59,61,62,63,64,65
    ,66,67);/q;+2/p-1/t23-,26
    -,27-,28-,29+,43-,45-,46+
    ,47+,48+;/m1./s1;
    GFVWZOGCSKVPRA-JFYQDRLCSA-M    		 CC1=C2[C@@]([C@@H](C3=[N]2[Co+2]45[N-]6[
    C@H]([C@@H]([C@@](C6=C(C7=[N]4C(=C3)C([C
    @@H]7CCC(=O)N)(C)C)C)(C)CCC(=O)NC[C@@H](
    C)O)CC(=O)N)[C@@]8([N]5=C1[C@H]([C@]8(C)
    CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N;
    CC1=C2C(C(C3[N-]2[Co+2]45[N]6=C1C(C(C6=C
    C7=[N]4C(=C(C8=[N]5C3(C(C8CCC(=O)N)(C)CC
    (=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)(C)C)C
    CC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)O; [Co++
    ].C[CH](O)CNC(=O)CC[C]1(C)[CH](CC(N)=O)[
    CH]2[N-]C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C
    ]2(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)[C](C)
    (CC(N)=O)[CH]4CCC(N)=O)C(C)(C)[CH]3CCC(N
    )=O; [Co++].C[C@@H](O)CNC(=O)CC[C@]1(C)[
    C@@H](CC(N)=O)[C@H]2[N-]C1=C(C)C3=NC(=CC
    4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[
    C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4C
    CC(N)=O)C(C)(C)[C@@H]3CCC(N)=O    		 COB(II)INAMIDE
    15967
    CBZ    		 0 C8 H8 O2 InChI=1/C8H8O2/c9-7-10-6-
    8-4-2-1-3-5-8/h1-5,7H,6H2;
    UYWQUFXKFGHYNT-UHFFFAOYAZ    		 c1ccc(cc1)COC=O; O=COCc1ccccc1 CARBOBENZOXY GROUP
    15968
    CC0
    DB04003
    ZINC000014880990    		 1 C29 H38 N3 O10 P InChI=1S/C29H38N3O10P/c1-
    17(21-9-11-24(22(14-21)28
    (30)36)41-15-19-6-4-3-5-7
    -19)31-29(37)23(32-18(2)3
    3)12-20-8-10-25(42-16-27(
    34)35)26(13-20)43(38,39)4
    0/h8-11,13-14,17,19,23H,3
    -7,12,15-16H2,1-2H3,(H2,3
    0,36)(H,31,37)(H,32,33)(H
    ,34,35)(H2,38,39,40)/t17-
    ,23-/m0/s1;
    FXUGQWABROMTDA-SBUREZEXSA-N    		 C[C@@H](c1ccc(c(c1)C(=O)N)OCC2CCCCC2)NC(
    =O)[C@H](Cc3ccc(c(c3)P(=O)(O)O)OCC(=O)O)
    NC(=O)C; O=C(O)COc1ccc(cc1P(=O)(O)O)CC(N
    C(=O)C)C(=O)NC(c3ccc(OCC2CCCCC2)c(C(=O)N
    )c3)C; CC(c1ccc(c(c1)C(=O)N)OCC2CCCCC2)N
    C(=O)C(Cc3ccc(c(c3)P(=O)(O)O)OCC(=O)O)NC
    (=O)C; C[CH](NC(=O)[CH](Cc1ccc(OCC(O)=O)
    c(c1)[P](O)(O)=O)NC(C)=O)c2ccc(OCC3CCCCC
    3)c(c2)C(N)=O; C[C@H](NC(=O)[C@H](Cc1ccc
    (OCC(O)=O)c(c1)[P](O)(O)=O)NC(C)=O)c2ccc
    (OCC3CCCCC3)c(c2)C(N)=O    		 (4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY-PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-ACETIC ACID
    15969
    CC1
    DB01830
    ZINC000003976478    		 2 C30 H41 N3 O10 P2 InChI=1S/C30H41N3O10P2/c1
    -18(34)32-25(13-20-11-12-
    27(44(37,38)39)28(14-20)4
    5(40,41)42)30(36)33-24-10
    -6-5-9-21-15-26(23(29(31)
    35)16-22(21)24)43-17-19-7
    -3-2-4-8-19/h11-12,14-16,
    19,24-25H,2-10,13,17H2,1H
    3,(H2,31,35)(H,32,34)(H,3
    3,36)(H2,37,38,39)(H2,40,
    41,42)/t24-,25-/m0/s1;
    SPSGYTWOIGAABK-DQEYMECFSA-N    		 CC(=O)N[CH](Cc1ccc(c(c1)[P](O)(O)=O)[P](
    O)(O)=O)C(=O)N[CH]2CCCCc3cc(OCC4CCCCC4)c
    (cc23)C(N)=O; CC(=O)NC(Cc1ccc(c(c1)P(=O)
    (O)O)P(=O)(O)O)C(=O)NC2CCCCc3c2cc(c(c3)O
    CC4CCCCC4)C(=O)N; CC(=O)N[C@@H](Cc1ccc(c
    (c1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCC
    c3c2cc(c(c3)OCC4CCCCC4)C(=O)N; O=P(O)(O)
    c1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4c3
    c(cc(OCC2CCCCC2)c(C(=O)N)c3)CCCC4; CC(=O
    )N[C@@H](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(
    O)=O)C(=O)N[C@H]2CCCCc3cc(OCC4CCCCC4)c(c
    c23)C(N)=O    		 {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID
    15970
    CC2
    CHEMBL569169
    ZINC000045254451    		 16 C22 H18 O3 InChI=1S/C22H18O3/c1-13-1
    0-18-20(11-14(13)2)25-22(
    24)19(21(18)23)12-16-8-5-
    7-15-6-3-4-9-17(15)16/h3-
    11,23H,12H2,1-2H3;
    CLIXIKBUGAHFJT-UHFFFAOYSA-N    		 Cc1cc2OC(=O)C(=C(O)c2cc1C)Cc3cccc4ccccc3
    4; O=C2Oc1cc(c(cc1C(O)=C2Cc4c3ccccc3ccc4
    )C)C; Cc1cc2c(cc1C)OC(=O)C(=C2O)Cc3cccc4
    c3cccc4    		 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chromen-2-one
    15971
    CC3
    CHEMBL383899
    DB07545
    ZINC000013831338    		 1 C21 H18 F3 N5 O InChI=1S/C21H18F3N5O/c22-
    21(23,24)14-3-1-4-15(11-1
    4)26-18-9-10-25-20(29-18)
    28-17-6-2-5-16(12-17)27-1
    9(30)13-7-8-13/h1-6,9-13H
    ,7-8H2,(H,27,30)(H2,25,26
    ,28,29);
    RDTDWGQDFJPTPD-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2ccnc(n2)Nc3cccc(c3)NC(=O)C
    4CC4)C(F)(F)F; FC(F)(F)c1cc(ccc1)Nc2nc(n
    cc2)Nc4cc(NC(=O)C3CC3)ccc4; FC(F)(F)c1cc
    cc(Nc2ccnc(Nc3cccc(NC(=O)C4CC4)c3)n2)c1    		 N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
    15972
    CC4    		 0 C4 H6 O2 Se InChI=1S/C4H6O2Se/c1-3(2-
    7)4(5)6/h7H,1-2H2,(H,5,6);
    CHFUUCJSXSBSRN-UHFFFAOYSA-N    		 C=C(C[SeH])C(=O)O; O=C(O)\C(=C)C[SeH]; O
    C(=O)C(=C)C[SeH]    		 2-(SELANYLMETHYL)PROP-2-ENOIC ACID
    15973
    CC5
    ZINC000005392897    		 8 C9 H11 N5 O3 InChI=1S/C9H11N5O3/c10-7-
    5-8(12-2-11-7)14(3-13-5)9
    -6(16)4(15)1-17-9/h2-4,6,
    9,15-16H,1H2,(H2,10,11,12
    )/t4-,6-,9-/m1/s1;
    DTGVOXMKTYPSSO-NVMQTXNBSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](CO
    3)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3OC[C@@H]
    (O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3OC[CH](
    O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C(C(CO3)O)
    O)N; n2c1c(ncnc1n(c2)C3OCC(O)C3O)N    		 BETA-D-ERYTHROFURANOSYL-ADENOSINE
    15974
    CC6
    CHEMBL503168
    ZINC000006095498    		 3 C15 H10 O6 InChI=1S/C15H10O6/c16-7-5
    -10(18)12-11(6-7)21-15(14
    (20)13(12)19)8-3-1-2-4-9(
    8)17/h1-6,16-18,20H;
    WCNLFPKXBGWWDS-UHFFFAOYSA-N    		 Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccccc3O)O; c
    1ccc(c(c1)C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O
    ; OC=2C(=O)c1c(O)cc(cc1OC=2c3ccccc3O)O    		 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one
    15975
    CC7
    CHEMBL72442
    ZINC000004095499    		 2 C9 H12 N3 O7 P InChI=1S/C9H12N3O7P/c10-5
    -1-2-12(9(14)11-5)8-6(13)
    7-4(18-8)3-17-20(15,16)19
    -7/h1-2,4,6-8,13H,3H2,(H,
    15,16)(H2,10,11,14)/t4-,6
    -,7-,8-/m1/s1;
    WCPTXJJVVDAEMW-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH]3CO[P](O)(=O)
    O[CH]3[CH]2O; C1[C@@H]2[C@H]([C@H]([C@@H
    ](O2)N3C=CC(=NC3=O)N)O)O[P@](=O)(O1)O; C
    1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)
    O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@@H]3CO[P@
    @](O)(=O)O[C@H]3[C@H]2O; O=C1N=C(N)C=CN1
    C3OC2COP(=O)(OC2C3O)O    		 4-amino-1-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2(1H)-one
    15976
    CC8
    CHEMBL123260
    ZINC000002567310    		 0 C4 H8 O2 S InChI=1S/C4H8O2S/c1-3(2-7
    )4(5)6/h3,7H,2H2,1H3,(H,5
    ,6)/t3-/m1/s1;
    MHRDCHHESNJQIS-GSVOUGTGSA-N    		 CC(CS)C(=O)O; C[C@H](CS)C(=O)O; C[C@H](C
    S)C(O)=O; O=C(O)C(C)CS; C[CH](CS)C(O)=O    		 (2S)-2-METHYL-3-SULFANYLPROPANOIC ACID
    15977
    CC9
    CHEMBL140
    DB11672
    ZINC000000899824    		 1 C21 H20 O6 InChI=1S/C21H20O6/c1-26-2
    0-11-14(5-9-18(20)24)3-7-
    16(22)13-17(23)8-4-15-6-1
    0-19(25)21(12-15)27-2/h3-
    12,24-25H,13H2,1-2H3/b7-3
    +,8-4+;
    VFLDPWHFBUODDF-FCXRPNKRSA-N    		 COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC
    )c2)ccc1O; COc1cc(ccc1O)C=CC(=O)CC(=O)C=
    Cc2ccc(c(c2)OC)O; COc1cc(C=CC(=O)CC(=O)C
    =Cc2ccc(O)c(OC)c2)ccc1O; COc1c(ccc(c1)/C
    =C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O; O=
    C(\C=C\c1ccc(O)c(OC)c1)CC(=O)\C=C\c2cc(O
    C)c(O)cc2    		 curcumin;
    (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
    15978
    CCA    		 0 C17 H22 N O4 InChI=1S/C17H21NO4/c1-18-
    12-8-9-13(18)15(17(20)21-
    2)14(10-12)22-16(19)11-6-
    4-3-5-7-11/h3-7,12-15H,8-
    10H2,1-2H3/p+1/t12-,13+,1
    4-,15+/m1/s1;
    ZPUCINDJVBIVPJ-BARDWOONSA-O    		 C[NH+]1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)
    OC; C[N@@H+]1[C@@H]2CC[C@H]1[C@@H]([C@@H
    ](C2)OC(=O)c3ccccc3)C(=O)OC; O=C(OC)C3C1
    [NH+](C)C(CC1)CC3OC(=O)c2ccccc2; COC(=O)
    [C@@H]1[C@@H](C[C@H]2CC[C@@H]1[NH+]2C)OC
    (=O)c3ccccc3; COC(=O)[CH]1[CH](C[CH]2CC[
    CH]1[NH+]2C)OC(=O)c3ccccc3    		 2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-3-CARBOXYLIC ACID METHYL ESTER;
    COCAINE
    15979
    CCB
    CHEMBL45844
    DB04065    		 2 C10 H17 N O InChI=1S/C10H17NO/c12-8-1
    1(10-6-3-7-10)9-4-1-2-5-9
    /h8-10H,1-7H2;
    DWGVYBRKKSJLNS-UHFFFAOYSA-N    		 C1CCC(C1)N(C=O)C2CCC2; O=CN(C1CCC1)C2CCC
    C2; O=CN(C1CCCC1)C2CCC2    		 CYCLOBUTYL(CYCLOPENTYL)FORMAMIDE;
    N-CYCLOPENTYL-N-CYCLOBUTYLFORMAMIDE
    15980
    CCC    		 0 C9 H13 N3 O10 P2 InChI=1S/C9H13N3O10P2/c10
    -5-1-2-12(9(13)11-5)8-7-6
    (21-24(17,18)22-7)4(20-8)
    3-19-23(14,15)16/h1-2,4,6
    -8H,3H2,(H,17,18)(H2,10,1
    1,13)(H2,14,15,16)/t4-,6-
    ,7-,8-/m1/s1;
    IZJNKZMLZILGRK-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C3C(C(O2)COP(=O)(O)O)
    OP(=O)(O3)O; NC1=NC(=O)N(C=C1)[CH]2O[CH]
    (CO[P](O)(O)=O)[CH]3O[P](O)(=O)O[CH]23;
    C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H
    ](O2)COP(=O)(O)O)O[P@@](=O)(O3)O; O=P1(O
    C2C(OC(C2O1)COP(=O)(O)O)N3C=CC(=NC3=O)N)
    O; NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](
    O)(O)=O)[C@H]3O[P@@](O)(=O)O[C@@H]23    		 CYTIDINE-5'-PHOSPHATE-2',3'-CYCLIC PHOSPHATE
    15981
    CCD    		 14 C8 H20 N O InChI=1S/C8H20NO/c1-8(10)
    6-5-7-9(2,3)4/h8,10H,5-7H
    2,1-4H3/q+1/t8-/m1/s1;
    HSBSNRZAOXKTSK-MRVPVSSYSA-N    		 C[CH](O)CCC[N+](C)(C)C; OC(C)CCC[N+](C)(
    C)C; C[C@H](CCC[N+](C)(C)C)O; CC(CCC[N+]
    (C)(C)C)O; C[C@@H](O)CCC[N+](C)(C)C    		 (4R)-4-HYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM
    15982
    CCE
    CHEMBL965
    DB00411
    ZINC000003079342    		 11 C6 H15 N2 O2 InChI=1S/C6H14N2O2/c1-8(2
    ,3)4-5-10-6(7)9/h4-5H2,1-
    3H3,(H-,7,9)/p+1;
    VPJXQGSRWJZDOB-UHFFFAOYSA-O    		 O=C(OCC[N+](C)(C)C)N; C[N+](C)(C)CCOC(N)
    =O; C[N+](C)(C)CCOC(=O)N    		 2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM;
    CARBAMYL-CHOLINE
    15983
    CCH    		 1 C33 H30 Fe N4 O5 InChI=1S/C33H32N4O5.Fe/c1
    -6-20-16(2)26-13-31-23(15
    -38)19(5)25(37-31)11-24-1
    7(3)21(7-9-32(39)40)29(35
    -24)14-30-22(8-10-33(41)4
    2)18(4)27(36-30)12-28(20)
    34-26;/h6,11-15H,1,7-10H2
    ,2-5H3,(H4,34,35,36,37,38
    ,39,40,41,42);/q;+2/p-2/b
    24-11-,25-11-,26-13-,27-1
    2-,28-12-,29-14-,30-14-,3
    1-13-;;
    DQEQQOZHKXGGJW-HLHPXMICSA-L    		 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]
    7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=
    C2)C=O)C)CCC(=O)O)C; CC1=C(CCC(O)=O)C2=N
    C1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C=C)
    C(=C6C)C=O)C(=C(CCC(O)=O)C5=C2)C; CC1=C(
    CCC(O)=O)C2=NC1=Cc3n4[Fe][N@]5C(=CC6=NC(
    =Cc4c(C)c3C=C)C(=C6C)C=O)C(=C(CCC(O)=O)C
    5=C2)C    		 [7-ETHENYL-12-FORMYL-3,8,13,17-TERTRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPANOATO(2)-N21,N22,N23,N24]IRON;
    CLOROCRUORO HEM
    15984
    CCI
    ZINC000263620709    		 0 C38 H61 I N2 O17 S InChI=1S/C38H61IN2O17S/c1
    -11-40-19-14-52-22(13-21(
    19)47-6)56-33-28(44)26(16
    (3)54-38(33)51-10)41-58-2
    3-12-20(42)35(18(5)53-23)
    59-36(46)24-15(2)25(39)31
    (34(50-9)30(24)48-7)57-37
    -29(45)32(49-8)27(43)17(4
    )55-37/h16-23,26-29,32-33
    ,35,37-38,40-45H,11-14H2,
    1-10H3/t16-,17+,18-,19+,2
    0+,21+,22+,23+,26-,27+,28
    +,29-,32-,33-,35-,37+,38-
    /m1/s1;
    LLRIDSCDUGRTJE-MKLYLBDDSA-N    		 CCNC1COC(CC1OC)OC2C(C(C(OC2OC)C)NOC3CC(C
    (C(O3)C)SC(=O)c4c(c(c(c(c4OC)OC)OC5C(C(C
    (C(O5)C)O)OC)O)I)C)O)O; CCN[C@H]1CO[C@H]
    (C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O
    [C@H]2OC)C)NO[C@H]3C[C@@H]([C@@H]([C@H](
    O3)C)SC(=O)c4c(c(c(c(c4OC)OC)O[C@H]5[C@@
    H]([C@@H]([C@H]([C@@H](O5)C)O)OC)O)I)C)O
    )O; CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2
    [C@@H](O)[C@H](NO[C@H]3C[C@H](O)[C@H](SC
    (=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](
    O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O
    3)[C@@H](C)O[C@H]2OC; CCN[CH]1CO[CH](C[C
    H]1OC)O[CH]2[CH](O)[CH](NO[CH]3C[CH](O)[
    CH](SC(=O)c4c(C)c(I)c(O[CH]5O[CH](C)[CH]
    (O)[CH](OC)[CH]5O)c(OC)c4OC)[CH](C)O3)[C
    H](C)O[CH]2OC; Ic2c(c(c(OC)c(OC)c2OC1OC(
    C)C(O)C(OC)C1O)C(=O)SC3C(O)CC(OC3C)ONC5C
    (O)C(OC4OCC(NCC)C(OC)C4)C(OC)OC5C)C    		 CALICHEAMICIN GAMMA-1-OLIGOSACCHARIDE
    15985
    CCK
    CHEMBL1231683
    DB07546
    ZINC000039187974    		 2 C20 H20 N6 O2 InChI=1S/C20H20N6O2/c1-13
    (2)23-16-4-3-15-9-22-26(1
    7(15)8-16)19-11-21-10-18(
    24-19)25-6-5-14(12-25)7-2
    0(27)28/h3-6,8-13,23H,7H2
    ,1-2H3,(H,27,28);
    BBYRUZKRFAIQSR-UHFFFAOYSA-N    		 CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)
    CC(=O)O; O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc
    3ccc(cc34)NC(C)C; CC(C)Nc1ccc2cnn(c3cncc
    (n3)n4ccc(CC(O)=O)c4)c2c1    		 [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
    15986
    CCL
    ZINC000004794574    		 1 C12 H22 N2 O4 InChI=1S/C12H22N2O4/c13-1
    0(11(15)16)7-3-4-8-14-12(
    17)18-9-5-1-2-6-9/h9-10H,
    1-8,13H2,(H,14,17)(H,15,1
    6)/t10-/m1/s1;
    ZHGGYCNHXLZKHG-SNVBAGLBSA-N    		 C1CCC(C1)OC(=O)NCCCCC(C(=O)O)N; C1CCC(C1
    )OC(=O)NCCCC[C@H](C(=O)O)N; N[CH](CCCCNC
    (=O)OC1CCCC1)C(O)=O; N[C@H](CCCCNC(=O)OC
    1CCCC1)C(O)=O; O=C(OC1CCCC1)NCCCCC(C(=O)
    O)N    		 N~6~-[(CYCLOPENTYLOXY)CARBONYL]-D-LYSINE
    15987
    CCM
    ZINC000005762220    		 0 C7 H12 O2 InChI=1S/C7H12O2/c1-7(6(8
    )9)4-2-3-5-7/h2-5H2,1H3,(
    H,8,9);
    MNIBBVOEXUQHFF-UHFFFAOYSA-N    		 O=C(O)C1(C)CCCC1; CC1(CCCC1)C(O)=O; CC1(
    CCCC1)C(=O)O    		 1-METHYL-1-CARBOXY-CYCLOPENTANE
    15988
    CCN
    CHEMBL45211    		 14 C2 H3 N InChI=1S/C2H3N/c1-2-3/h1H
    3;
    WEVYAHXRMPXWCK-UHFFFAOYSA-N    		 N#CC; CC#N ACETONITRILE
    15989
    CCO
    DB03928
    ZINC000003581238    		 12 C10 H7 Cl N2 O3 S InChI=1S/C10H7ClN2O3S/c11
    -7-3-1-2-6(4-7)9-12-10(16
    -13-9)17-5-8(14)15/h1-4H,
    5H2,(H,14,15);
    BGDMJXZYDKFEGJ-UHFFFAOYSA-N    		 OC(=O)CSc1onc(n1)c2cccc(Cl)c2; Clc1cccc(
    c1)c2nc(SCC(=O)O)on2; c1cc(cc(c1)Cl)c2nc
    (on2)SCC(=O)O    		 CARBOXYMETHYLTHIO-3-(3-CHLOROPHENYL)-1,2,4-OXADIAZOL
    15990
    CCP
    DB03999
    ZINC000029786428    		 2 C4 H11 O3 P InChI=1S/C4H11O3P/c1-2-3-
    4-8(5,6)7/h2-4H2,1H3,(H2,
    5,6,7);
    UOKRBSXOBUKDGE-UHFFFAOYSA-N    		 O=P(O)(O)CCCC; CCCCP(=O)(O)O; CCCC[P](O)
    (O)=O    		 BUTYLPHOSPHONATE
    15991
    CCQ
    DB02516    		 1 C28 H49 N8 O18 P3 S InChI=1S/C28H49N8O18P3S/c
    1-28(2,23(41)26(42)31-7-6
    -18(38)30-8-9-58-19(39)10
    -16(37)11-36(3,4)5)13-51-
    57(48,49)54-56(46,47)50-1
    2-17-22(53-55(43,44)45)21
    (40)27(52-17)35-15-34-20-
    24(29)32-14-33-25(20)35/h
    14-17,21-23,27,37,40-41H,
    6-13H2,1-5H3,(H7-,29,30,3
    1,32,33,38,42,43,44,45,46
    ,47,48,49)/t16-,17-,21-,2
    2-,23+,27-/m1/s1;
    BBRISSLDTUHWKG-PVMHLSDZSA-N    		 CC(C)(CO[P]([O-])(=O)O[P](O)(=O)OC[CH]1O
    [CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C[CH
    ](O)C[N+](C)(C)C; CC(C)(CO[P@@](=O)([O-]
    )O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H]
    (O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(
    =O)NCCC(=O)NCCSC(=O)C[C@H](C[N+](C)(C)C)
    O)O; CC(C)(COP(=O)([O-])OP(=O)(O)OCC1C(C
    (C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O
    )NCCC(=O)NCCSC(=O)CC(C[N+](C)(C)C)O)O; C
    C(C)(CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]
    1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cn
    c3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC
    (=O)C[C@@H](O)C[N+](C)(C)C    		 L-CARNITINYL-COA INNER SALT;
    O5'-(4-(3-{2-[2-((R)-3-HYDROXY-4-(TRIMETHYLAMMONIO)-1-OXO-BUTYL)SULFANYL-ETHYLCARBAMOYL]-ETHYLCARBAMOYL}-(R)-3-HYDROXY-2,2-DIMETHYL-PROPYL)-1-HYDROXY-3-OXIDO-1,3-DIOXO-2,4-DIOXA-1,3-DIPHOSPHABUT-1-YL) 3'-PHOSPHO-ADENOSINE
    15992
    CCR
    CHEMBL1231689
    DB03081
    ZINC000003807259    		 2 C29 H39 N5 O7 S InChI=1S/C29H39N5O7S/c1-1
    7-14-24(41-4)18(2)19(3)26
    (17)42(39,40)33-22(16-25(
    35)36)28(37)32-23(29(38)3
    4-12-6-5-7-13-34)15-20-8-
    10-21(11-9-20)27(30)31/h8
    -11,14,22-23,33H,5-7,12-1
    3,15-16H2,1-4H3,(H3,30,31
    )(H,32,37)(H,35,36)/t22-,
    23+/m0/s1;
    ZOXOKTJHZSUHRJ-XZOQPEGZSA-N    		 Cc1cc(c(c(c1S(=O)(=O)NC(CC(=O)O)C(=O)NC(
    Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC;
    Cc1cc(c(c(c1S(=O)(=O)N[C@@H](CC(=O)O)C(=
    O)N[C@H](Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3
    )C)C)OC; COc1cc(C)c(c(C)c1C)[S](=O)(=O)N
    [C@@H](CC(O)=O)C(=O)N[C@H](Cc2ccc(cc2)C(
    N)=N)C(=O)N3CCCCC3; O=C(N1CCCCC1)C(NC(=O
    )C(NS(=O)(=O)c2c(c(c(OC)cc2C)C)C)CC(=O)O
    )Cc3ccc(C(=[N@H])N)cc3; COc1cc(C)c(c(C)c
    1C)[S](=O)(=O)N[CH](CC(O)=O)C(=O)N[CH](C
    c2ccc(cc2)C(N)=N)C(=O)N3CCCCC3    		 [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPARTYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE;
    CRC200 (CHIRON-BEHRING)
    15993
    CCS
    CHEMBL396416
    DB04339
    ZINC000001529732    		 0 C5 H9 N O4 S InChI=1S/C5H9NO4S/c6-3(5(
    9)10)1-11-2-4(7)8/h3H,1-2
    ,6H2,(H,7,8)(H,9,10)/t3-/
    m0/s1;
    GBFLZEXEOZUWRN-VKHMYHEASA-N    		 N[CH](CSCC(O)=O)C(O)=O; C(C(C(=O)O)N)SCC
    (=O)O; O=C(O)C(N)CSCC(=O)O; C([C@@H](C(=
    O)O)N)SCC(=O)O; N[C@@H](CSCC(O)=O)C(O)=O    		 CARBOXYMETHYLATED CYSTEINE
    15994
    CCT
    DB07547
    ZINC000016051916    		 2 C19 H14 N2 O4 S2 InChI=1S/C19H14N2O4S2/c1-
    12-4-2-3-5-17(12)27(24,25
    )21-15-10-16(26-18(15)19(
    22)23)14-8-6-13(11-20)7-9
    -14/h2-10,21H,1H3,(H,22,2
    3);
    RYXAHMSZLLIPRO-UHFFFAOYSA-N    		 Cc1ccccc1S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(
    cc3)C#N; Cc1ccccc1[S](=O)(=O)Nc2cc(sc2C(
    O)=O)c3ccc(cc3)C#N; O=C(O)c2sc(cc2NS(=O)
    (=O)c1ccccc1C)c3ccc(C#N)cc3    		 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID
    15995
    CCU
    ZINC000012405128    		 6 C6 H6 O4 InChI=1S/C6H6O4/c7-5(8)3-
    1-2-4-6(9)10/h1-4H,(H,7,8
    )(H,9,10)/b3-1-,4-2-;
    TXXHDPDFNKHHGW-CCAGOZQPSA-N    		 C(=C/C(=O)O)/C=C\C(=O)O; OC(=O)/C=C\C=C/
    C(O)=O; C(=CC(=O)O)C=CC(=O)O; OC(=O)C=CC
    =CC(O)=O; O=C(O)\C=C/C=C\C(=O)O    		 (2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID;
    CIS,CIS-MUCONIC ACID
    15996
    CCV
    DB02500
    ZINC000002046904    		 2 C9 H14 N2 O4 InChI=1S/C9H14N2O4/c1-5-7
    (2-6(3-12)4-13)10-9(15)11
    -8(5)14/h6,12-13H,2-4H2,1
    H3,(H2,10,11,14,15);
    CLCPDSJUXHDRGX-UHFFFAOYSA-N    		 O=C1NC(=C(C(=O)N1)C)CC(CO)CO; CC1=C(CC(C
    O)CO)NC(=O)NC1=O; CC1=C(NC(=O)NC1=O)CC(C
    O)CO    		 6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3H)-PYRIMIDINEDIONE;
    6-(DIHYDROXY-ISOBUTYL)-THYMINE
    15997
    CCW
    ZINC000231429006    		 2 C8 H17 N3 O4 S InChI=1S/C8H17N3O4S/c1-16
    (14,15)5-7(10)11-4-2-3-6(
    9)8(12)13/h6H,2-5,9H2,1H3
    ,(H2,10,11)(H,12,13)/t6-/
    m0/s1;
    ABSOUQYCCCLTCI-LURJTMIESA-N    		 CS(=O)(=O)CC(=NCCCC(C(=O)O)N)N; CS(=O)(=
    O)C/C(=N\CCC[C@@H](C(=O)O)N)/N; O=S(=O)(
    CC(=N/CCCC(C(=O)O)N)\N)C; C[S](=O)(=O)CC
    (N)=NCCC[C@H](N)C(O)=O; C[S](=O)(=O)CC(N
    )=NCCC[CH](N)C(O)=O    		 (S)-2-Amino-5-(2-(methylsulfonyl)acetimidamido)pentanoic acid
    15998
    CCX
    ZINC000058632194    		 12 C28 H28 N6 O InChI=1S/C28H28N6O/c29-15
    -19-7-8-26-25(14-19)20(17
    -31-26)4-1-2-11-34-12-9-2
    2(10-13-34)33-28(35)24-6-
    3-5-23-21(16-30)18-32-27(
    23)24/h3,5-8,14,17-18,22,
    31-32H,1-2,4,9-13H2,(H,33
    ,35);
    GVZDPXYOJHKYRC-UHFFFAOYSA-N    		 O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1
    )c4cccc5c(c[nH]c45)C#N; c1cc2c(c[nH]c2c(
    c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5
    )C#N)C#N; N#Cc2c1cccc(c1nc2)C(=O)NC5CCN(
    CCCCc4c3cc(C#N)ccc3nc4)CC5    		 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide;
    3-Cyano-1H-indole-7-carboxylic acid {1-[4-(5-cyano-1H-indol-3-yl)-butyl]-piperidin-4-yl}-amide
    15999
    CCY
    ZINC000058632863    		 0 C14 H19 N3 O4 S InChI=1S/C14H19N3O4S/c15-
    10(7-22)13-16-11(14(21)17
    (13)6-12(19)20)5-8-1-3-9(
    18)4-2-8/h1-4,10-11,13,16
    ,18,22H,5-7,15H2,(H,19,20
    )/t10-,11-,13-/m0/s1;
    JOKFHXYJVJVXHV-GVXVVHGQSA-N    		 c1cc(ccc1CC2C(=O)N(C(N2)C(CS)N)CC(=O)O)O
    ; N[C@@H](CS)[C@H]1N[C@@H](Cc2ccc(O)cc2)
    C(=O)N1CC(O)=O; N[CH](CS)[CH]1N[CH](Cc2c
    cc(O)cc2)C(=O)N1CC(O)=O; O=C1N(CC(=O)O)C
    (NC1Cc2ccc(O)cc2)C(N)CS; c1cc(ccc1CC2C(=
    O)N(C(N2)[C@H](CS)N)CC(=O)O)O    		 2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HYDROXY-BENZYL)-3-(ETHANOYL)-3,5-DIHYDRO-IMIDAZOL-4-ONE
    16000
    CCZ
    ZINC000064744409    		 1 C14 H15 N2 O3 P InChI=1S/C14H15N2O3P/c15-
    14(16)12-8-6-11(7-9-12)10
    -20(17,18)19-13-4-2-1-3-5
    -13/h1-9H,10H2,(H3,15,16)
    (H,17,18);
    WWKGYQUWQUONHG-UHFFFAOYSA-N    		 c1ccc(cc1)OP(=O)(Cc2ccc(cc2)C(=N)N)O; NC
    (=N)c1ccc(C[P](O)(=O)Oc2ccccc2)cc1; O=P(
    O)(Oc1ccccc1)Cc2ccc(C(=[N@H])N)cc2; [H]/
    N=C(/c1ccc(cc1)C[P@@](=O)(O)Oc2ccccc2)\N    		 phenyl (4-carbamimidoylbenzyl)phosphonate;
    phenyl Benzamidine Phosphonate
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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