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

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    40601
    S8M
    ZINC000263620904    		 2 C14 H20 N10 O3 S InChI=1S/C14H20N10O3S/c15
    -6(12-20-22-23-21-12)1-2-
    28-3-7-9(25)10(26)14(27-7
    )24-5-19-8-11(16)17-4-18-
    13(8)24/h4-7,9-10,14,25-2
    6H,1-3,15H2,(H2,16,17,18)
    (H,20,21,22,23)/t6-,7+,9+
    ,10+,14+/m0/s1;
    PRVMDGXUVZTDPT-XLZJSAHRSA-N    		 N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc
    3c(N)ncnc23)c4[nH]nnn4; N[C@@H](CCSC[C@H
    ]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc
    23)c4[nH]nnn4; c1nc(c2c(n1)n(cn2)C3C(C(C
    (O3)CSCCC(c4[nH]nnn4)N)O)O)N; c1nc(c2c(n
    1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC
    C[C@@H](c4[nH]nnn4)N)O)O)N    		 (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol
    40602
    S8N    		 2 C38 H51 N3 O8 InChI=1S/C38H51N3O8/c1-38
    (2)37(45)39-34(26-12-7-6-
    8-13-26)35(43)41-21-10-9-
    16-29(41)36(44)49-30(19-1
    7-25-18-20-31(46-4)32(22-
    25)47-5)27-14-11-15-28(23
    -27)48-24-33(42)40(38)3/h
    11,14-15,18,20,22-23,26,2
    9-30,34H,6-10,12-13,16-17
    ,19,21,24H2,1-5H3,(H,39,4
    5)/t29-,30+,34+/m0/s1;
    NZPKRKKGZFFBRG-YIQDYSAESA-N    		 CC1(C(=O)NC(C(=O)N2CCCCC2C(=O)OC(c3cccc(
    c3)OCC(=O)N1C)CCc4ccc(c(c4)OC)OC)C5CCCCC
    5)C; CC1(C(=O)N[C@@H](C(=O)N2CCCC[C@H]2C
    (=O)O[C@@H](c3cccc(c3)OCC(=O)N1C)CCc4ccc
    (c(c4)OC)OC)C5CCCCC5)C; COc1ccc(CC[C@H]2
    OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)C(C)
    (C)N(C)C(=O)COc4cccc2c4)C5CCCCC5)cc1OC;
    COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH
    ](NC(=O)C(C)(C)N(C)C(=O)COc4cccc2c4)C5CC
    CCC5)cc1OC    		 (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-15,15,16-trimethyl-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
    40603
    S8O    		 1 C24 H24 Cl N3 O2 S InChI=1S/C24H24ClN3O2S/c2
    5-18-7-9-20(10-8-18)30-24
    (11-2-1-3-12-24)23(29)28-
    19-6-4-5-16(13-19)17-14-2
    1(22(26)27)31-15-17/h4-10
    ,13-15H,1-3,11-12H2,(H3,2
    6,27)(H,28,29);
    BCUGHKZCCBCPSF-UHFFFAOYSA-N    		 [H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC
    CC3)Oc4ccc(cc4)Cl)/N; c1cc(cc(c1)NC(=O)C
    2(CCCCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N;
    NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc
    4ccc(Cl)cc4)c2    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-carboxamide
    40604
    S8P
    ZINC000096782552    		 1 C10 H14 N2 O2 S InChI=1S/C10H14N2O2S/c1-7
    -5-9(12-15-7)10(13)11-6-8
    -3-2-4-14-8/h5,8H,2-4,6H2
    ,1H3,(H,11,13)/t8-/m0/s1;
    PYHOSVJXCWPVCG-QMMMGPOBSA-N    		 Cc1cc(ns1)C(=O)NC[C@@H]2CCCO2; Cc1snc(c1
    )C(=O)NC[CH]2CCCO2; Cc1snc(c1)C(=O)NC[C@
    @H]2CCCO2; Cc1cc(ns1)C(=O)NCC2CCCO2    		 5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-carboxamide
    40605
    S8Q    		 2 C22 H32 N2 O5 InChI=1S/C22H32N2O5/c1-15
    -12-24(13-16(2)28-15)22(2
    5)14-27-23-17(3)18-9-10-2
    0(26-4)21(11-18)29-19-7-5
    -6-8-19/h9-11,15-16,19H,5
    -8,12-14H2,1-4H3/b23-17-/
    t15-,16-/m0/s1;
    FNQKMGFRSDCOQF-YOYLNRMTSA-N    		 COc1ccc(cc1OC2CCCC2)\C(C)=N/OCC(=O)N3C[C
    @H](C)O[C@@H](C)C3; C[C@H]1CN(C[C@@H](O1
    )C)C(=O)CO/N=C(/C)\c2ccc(c(c2)OC3CCCC3)O
    C; CC1CN(CC(O1)C)C(=O)CON=C(C)c2ccc(c(c2
    )OC3CCCC3)OC; COc1ccc(cc1OC2CCCC2)C(C)=N
    OCC(=O)N3C[CH](C)O[CH](C)C3    		 2-[(~{Z})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone
    40606
    S8R    		 8 C25 H30 N8 O10 InChI=1S/C25H30N8O10/c26-
    25-31-20-19(22(39)32-25)3
    3(11-34)14(10-28-20)9-27-
    13-3-1-12(2-4-13)21(38)30
    -16(24(42)43)5-7-17(35)29
    -15(23(40)41)6-8-18(36)37
    /h1-4,11,14-16,27H,5-10H2
    ,(H,29,35)(H,30,38)(H,36,
    37)(H,40,41)(H,42,43)(H4,
    26,28,31,32,39)/t14-,15+,
    16+/m1/s1;
    QZHOZGNCYBQAQZ-PMPSAXMXSA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC
    (=O)O)C(=O)O)C(=O)O)NC[C@H]2CNc3c(c(nc(n
    3)N)O)N2C=O; Nc1nc(O)c2N(C=O)[C@H](CNc3c
    cc(cc3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(O)
    =O)C(O)=O)C(O)=O)CNc2n1; O=C(O)C(CCC(=O)
    O)NC(=O)CCC(NC(=O)c1ccc(cc1)NCC1CNc2nc(N
    )nc(O)c2N1C=O)C(=O)O; c1cc(ccc1C(=O)NC(C
    CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)NCC2CNc3
    c(c(nc(n3)N)O)N2C=O; Nc1nc(O)c2N(C=O)[CH
    ](CNc3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CC
    C(O)=O)C(O)=O)C(O)=O)CNc2n1    		 N-[4-({[(6R)-2-amino-5-formyl-4-hydroxy-5,6,7,8-tetrahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid
    40607
    S8T
    ZINC000142546492    		 2 C17 H17 F S InChI=1S/C17H17FS/c1-11(2
    )13-6-8-16-14(9-13)4-3-12
    -5-7-15(18)10-17(12)19-16
    /h5-11H,3-4H2,1-2H3;
    QEZUZXXLBLAREJ-UHFFFAOYSA-N    		 CC(C)c1ccc2Sc3cc(F)ccc3CCc2c1; CC(C)c1cc
    c2c(c1)CCc3ccc(cc3S2)F    		 9-fluoranyl-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepine;
    Isofloxythepin
    40608
    S8U    		 0 C10 H14 N O7 P InChI=1S/C10H14NO7P/c12-5
    -7-2-1-3-11(7)10-4-8(13)9
    (18-10)6-17-19(14,15)16/h
    1-3,5,8-10,13H,4,6H2,(H2,
    14,15,16)/t8-,9+,10+/m0/s
    1;
    YMLCJIMQBIRZRA-IVZWLZJFSA-N    		 c1cc(n(c1)C2CC(C(O2)COP(=O)(O)O)O)C=O; O
    [C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cc
    cc2C=O; O=P(O)(O)OCC1OC(CC1O)n1cccc1C=O;
    O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cccc2
    C=O; c1cc(n(c1)[C@H]2C[C@@H]([C@H](O2)CO
    P(=O)(O)O)O)C=O    		 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-pyrrole-2-carbaldehyde
    40609
    S8V
    ZINC000022562148    		 1 C8 H15 N O InChI=1S/C8H15NO/c1-2-8(1
    )9-5-7-3-4-10-6-7/h7-9H,1
    -6H2/t7-/m0/s1;
    XTBAPHZUOIOBDQ-ZETCQYMHSA-N    		 C1C[CH](CNC2CC2)CO1; C1C[C@@H](CNC2CC2)C
    O1; C1COC[C@@H]1CNC2CC2; C1CC1NCC2CCOC2    		 ~{N}-[[(3~{S})-oxolan-3-yl]methyl]cyclopropanamine
    40610
    S8W    		 2 C22 H24 N8 O InChI=1S/C22H24N8O/c1-12(
    31)26-19-7-16(4-5-17(19)1
    8-6-13(18)9-23)27-20-8-21
    (28-15-2-3-15)30-22(29-20
    )14(10-24)11-25-30/h4-5,7
    -8,11,13,15,18,28H,2-3,6,
    9,23H2,1H3,(H,26,31)(H,27
    ,29)/t13-,18+/m0/s1;
    CAQMRKQVHMXQJL-SCLBCKFNSA-N    		 CC(=O)Nc1cc(ccc1[C@@H]2C[C@H]2CN)Nc3cc(n
    4c(n3)c(cn4)C#N)NC5CC5; CC(=O)Nc1cc(Nc2c
    c(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5C
    N; CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4
    n2)ccc1[C@@H]5C[C@H]5CN; CC(=O)Nc1cc(ccc
    1C2CC2CN)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5    		 ~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
    40611
    S8X    		 1 C15 H16 N4 S InChI=1S/C15H16N4S/c1-11-
    8-9-12(2)18(11)19-14(16-1
    7-15(19)20)10-13-6-4-3-5-
    7-13/h3-9H,10H2,1-2H3,(H,
    17,20);
    RELMDEQDIYEQJL-UHFFFAOYSA-N    		 Cc1ccc(C)n1n2c(S)nnc2Cc3ccccc3; Cc1ccc(C
    )n1n1c(nnc1S)Cc1ccccc1; Cc1ccc(n1n2c(nnc
    2S)Cc3ccccc3)C    		 5-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)-4H-1,2,4-triazole-3-thiol
    40612
    S8Y
    ZINC000095920979    		 4 C23 H27 N3 O6 InChI=1S/C23H27N3O6/c1-23
    (2,3)25-20(27)18(14-8-6-5
    -7-9-14)24-22(30)26(4)12-
    15-10-11-16-19(32-13-31-1
    6)17(15)21(28)29/h5-11,18
    H,12-13H2,1-4H3,(H,24,30)
    (H,25,27)(H,28,29)/t18-/m
    1/s1;
    MTAQSNRDDITUHH-GOSISDBHSA-N    		 CC(C)(C)NC(=O)C(c1ccccc1)NC(=O)N(C)Cc2cc
    c3c(c2C(=O)O)OCO3; CN(Cc1ccc2OCOc2c1C(O)
    =O)C(=O)N[CH](C(=O)NC(C)(C)C)c3ccccc3; O
    =C(NC(C)(C)C)C(c1ccccc1)NC(=O)N(C)Cc2ccc
    3OCOc3c2C(=O)O; CC(C)(C)NC(=O)[C@@H](c1c
    cccc1)NC(=O)N(C)Cc2ccc3c(c2C(=O)O)OCO3;
    CN(Cc1ccc2OCOc2c1C(O)=O)C(=O)N[C@@H](C(=
    O)NC(C)(C)C)c3ccccc3    		 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
    40613
    S8Z
    ZINC000073313183    		 1 C23 H20 F4 N4 O2 InChI=1S/C23H20F4N4O2/c1-
    32-11-3-5-15-4-2-6-17(12-
    15)23(16-7-9-18(10-8-16)3
    3-20(24)25)19-29-13-22(26
    ,27)14-31(19)21(28)30-23/
    h2,4,6-10,12,20H,11,13-14
    H2,1H3,(H2,28,30)/t23-/m1
    /s1;
    DOQWIXXNZSOWDD-HSZRJFAPSA-N    		 COCC#Cc1cccc(c1)C2(C3=NCC(CN3C(=N2)N)(F)
    F)c4ccc(cc4)OC(F)F; COCC#Cc1cccc(c1)[C@@
    ]2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(cc4)OC(F
    )F; COCC#Cc1cccc(c1)[C]2(N=C(N)N3CC(F)(F
    )CN=C23)c4ccc(OC(F)F)cc4; COCC#Cc1cccc(c
    1)[C@]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(
    F)F)cc4; FC(F)Oc1ccc(cc1)C3(N=C(N)N2C3=N
    CC(F)(F)C2)c4cccc(C#CCOC)c4    		 (8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3-METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE
    40614
    S90
    CHEMBL5755631
    ZINC000261088270    		 1 C20 H27 F N4 InChI=1S/C20H27FN4/c1-14-
    9-17(24-20(22)10-14)4-3-1
    5-11-16(21)13-19(12-15)25
    (8-7-23-2)18-5-6-18/h9-13
    ,18,23H,3-8H2,1-2H3,(H2,2
    2,24);
    CZBLKBKVAIKTJH-UHFFFAOYSA-N    		 CNCCN(C1CC1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c
    2; Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)N(CCNC)C
    3CC3    		 N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-fluorophenyl)-N1-cyclopropyl-N2-methylethane-1,2-diamine
    40615
    S91
    DB08513
    ZINC000039018730    		 2 C20 H19 N5 O3 InChI=1S/C20H19N5O3/c1-12
    -3-2-4-15(9-12)23-19-16(1
    8(21)28)11-22-20(25-19)24
    -14-7-5-13(6-8-14)10-17(2
    6)27/h2-9,11H,10H2,1H3,(H
    2,21,28)(H,26,27)(H2,22,2
    3,24,25);
    PAIQRYUOBBCBSE-UHFFFAOYSA-N    		 Cc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CC(=O)
    O)C(=O)N; O=C(O)Cc1ccc(cc1)Nc2nc(c(cn2)C
    (=O)N)Nc3cc(ccc3)C; Cc1cccc(Nc2nc(Nc3ccc
    (CC(O)=O)cc3)ncc2C(N)=O)c1    		 [4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID;
    (4-{[5-CARBAMOYL-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMINO}PHENYL)ACETIC ACID
    40616
    S92    		 2 C24 H26 N10 O InChI=1S/C24H26N10O/c25-1
    3-17-15-27-34-20(28-18-5-
    6-18)12-19(29-24(17)34)22
    -23(16-4-7-21(35)26-14-16
    )33(31-30-22)11-10-32-8-2
    -1-3-9-32/h4,7,12,14-15,1
    8,28H,1-3,5-6,8-11H2,(H,2
    6,35);
    DSBYVYTVSKXJPZ-UHFFFAOYSA-N    		 c1c(nc2c(cnn2c1NC3CC3)C#N)c4c(n(nn4)CCN5
    CCCCC5)C6=CNC(=O)C=C6; O=C1NC=C(C=C1)c2n
    (CCN3CCCCC3)nnc2c4cc(NC5CC5)n6ncc(C#N)c6
    n4    		 7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    40617
    S93
    CHEMBL5822780    		 2 C18 H21 Cl F N5 O2 InChI=1S/C18H21ClFN5O2/c1
    -18(2,3)22-17(27)24-6-7-2
    5-13(9-24)14(16(21)26)15(
    23-25)10-4-5-12(20)11(19)
    8-10/h4-5,8H,6-7,9H2,1-3H
    3,(H2,21,26)(H,22,27);
    PJIBAKKGFKDBLW-UHFFFAOYSA-N    		 CC(C)(C)NC(=O)N1CCn2c(c(c(n2)c3ccc(c(c3)
    Cl)F)C(=O)N)C1; CC(C)(C)NC(=O)N1CCn2nc(c
    3ccc(F)c(Cl)c3)c(C(N)=O)c2C1    		 ~{N}5-~{tert}-butyl-2-(3-chloranyl-4-fluoranyl-phenyl)-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
    40618
    S94
    CHEMBL3114611
    ZINC000103269894    		 2 C21 H24 N2 O2 InChI=1S/C21H24N2O2/c24-2
    1(22-20-15-19(20)16-7-3-1
    -4-8-16)23-13-11-18(12-14
    -23)25-17-9-5-2-6-10-17/h
    1-10,18-20H,11-15H2,(H,22
    ,24)/t19-,20+/m1/s1;
    SAKQSHLUPVUJDT-UXHICEINSA-N    		 O=C(N[CH]1C[CH]1c2ccccc2)N3CC[CH](CC3)Oc
    4ccccc4; c1ccc(cc1)C2CC2NC(=O)N3CCC(CC3)
    Oc4ccccc4; O=C(N[C@H]1C[C@@H]1c2ccccc2)N
    3CC[C@@H](CC3)Oc4ccccc4; c1ccc(cc1)[C@H]
    2C[C@@H]2NC(=O)N3CCC(CC3)Oc4ccccc4; O=C(
    NC2CC2c1ccccc1)N4CCC(Oc3ccccc3)CC4    		 4-phenoxy-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide
    40619
    S95
    ZINC000001681255    		 2 C9 H7 N O3 S InChI=1S/C9H7NO3S/c11-14(
    12,13)9-3-1-2-7-6-10-5-4-
    8(7)9/h1-6H,(H,11,12,13);
    YFMJTLUPSMCTOQ-UHFFFAOYSA-N    		 c1cc2cnccc2c(c1)S(=O)(=O)O; O[S](=O)(=O)
    c1cccc2cnccc12    		 isoquinoline-5-sulfonic acid
    40620
    S96    		 2 C15 H18 N3 O13 P3 S InChI=1S/C15H18N3O13P3S/c
    19-12-9(6-28-33(24,25)31-
    34(26,27)30-32(21,22)23)2
    9-15(13(12)20)18-7-17-11-
    8(3-4-16-14(11)18)10-2-1-
    5-35-10/h1-5,7,9,12-13,15
    ,19-20H,6H2,(H,24,25)(H,2
    6,27)(H2,21,22,23)/t9-,12
    -,13-,15-/m1/s1;
    SAOUNFXHOUBCDP-QGMIFYJMSA-N    		 O[C@@H]1[C@@H](CO[P](O)(=O)O[P](O)(=O)O[
    P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(ccnc2
    3)c4sccc4; O[CH]1[CH](CO[P](O)(=O)O[P](O
    )(=O)O[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(c
    cnc23)c4sccc4; c1cc(sc1)c2ccnc3c2ncn3C4C
    (C(C(O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)
    O; c1cc(sc1)c2ccnc3c2ncn3C4[C@@H]([C@@H]
    ([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)
    O)O; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(C
    (O)C1O)n1cnc2c(ccnc21)c1cccs1    		 (7P)-3-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-7-(thiophen-2-yl)-3H-imidazo[4,5-b]pyridine
    40621
    S97
    CHEMBL3394388
    ZINC000222071447    		 1 C24 H27 N5 InChI=1S/C24H27N5/c1-16-1
    0-22(28-23(26)11-16)6-3-1
    8-12-17(13-19(14-18)15-25
    )2-5-21-7-4-20-8-9-27-24(
    20)29-21/h4,7-14H,2-3,5-6
    ,15,25H2,1H3,(H2,26,28)(H
    ,27,29);
    WRRLIUHCTMZNNL-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3ccc4cc
    [nH]c4n3; Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc
    c4cc[nH]c4n3)c2)c1; n1c(ccc2c1ncc2)CCc3c
    c(cc(c3)CN)CCc4nc(N)cc(c4)C    		 6-(2-{3-(aminomethyl)-5-[2-(1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
    40622
    S98
    CHEMBL1235818
    DB08514
    ZINC000039714908    		 1 C14 H12 N6 O S InChI=1S/C14H12N6OS/c15-1
    3-17-9-5-11-10(4-8(9)12(2
    1)20-13)18-14(19-11)16-6-
    7-2-1-3-22-7/h1-5H,6H2,(H
    2,16,18,19)(H3,15,17,20,2
    1);
    IQKMJWDYMFWZRF-UHFFFAOYSA-N    		 NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1;
    c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O
    )N; O=C1c2cc3nc(nc3cc2N=C(N)N1)NCc4sccc4    		 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
    1-(2-thienyl)methyl-2-amino-lin-Benzogunaine
    40623
    S99
    ZINC000039001796    		 2 C21 H24 N2 O3 InChI=1S/C21H24N2O3/c24-2
    1(25,14-8-2-1-4-10-17-11-
    5-3-6-12-17)20-23-19(16-2
    6-20)18-13-7-9-15-22-18/h
    3,5-7,9,11-13,15-16,24-25
    H,1-2,4,8,10,14H2;
    TYFRKNIHBGHMEV-UHFFFAOYSA-N    		 OC(O)(CCCCCCc1ccccc1)c2occ(n2)c3ccccn3;
    n3c(c1nc(oc1)C(O)(O)CCCCCCc2ccccc2)cccc3
    ; c1ccc(cc1)CCCCCCC(c2nc(co2)c3ccccn3)(O
    )O    		 7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol
    40624
    S9A
    CHEMBL4744041    		 1 C23 H29 N7 O2 InChI=1S/C23H29N7O2/c1-15
    (2)32-20-13-30(14-20)23(3
    1)25-10-18-6-5-17(9-16(18
    )3)21-7-8-24-22(28-21)27-
    19-11-26-29(4)12-19/h5-9,
    11-12,15,20H,10,13-14H2,1
    -4H3,(H,25,31)(H,24,27,28
    );
    BMWMKGNVAMXXCH-UHFFFAOYSA-N    		 CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(N
    c4cnn(C)c4)n3; Cc1cc(ccc1CNC(=O)N2CC(C2)
    OC(C)C)c3ccnc(n3)Nc4cnn(c4)C    		 ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
    40625
    S9B
    ZINC000001598514    		 1 C10 H7 N O2 InChI=1S/C10H7NO2/c12-10(
    13)9-3-1-2-7-6-11-5-4-8(7
    )9/h1-6H,(H,12,13);
    ZIPLFLRGHZAXSJ-UHFFFAOYSA-N    		 c1cc2cnccc2c(c1)C(=O)O; OC(=O)c1cccc2cnc
    cc12    		 isoquinoline-5-carboxylic acid
    40626
    S9C
    CHEMBL3546271
    DB15033
    ZINC000148048492    		 0 C16 H10 F N3 InChI=1S/C16H10FN3/c17-16
    -4-2-11(8-19-16)10-1-3-12
    -13-9-18-6-5-14(13)20-15(
    12)7-10/h1-9,20H;
    GETAAWDSFUCLBS-UHFFFAOYSA-N    		 Fc1ccc(cn1)c2ccc3c([nH]c4ccncc34)c2; c1c
    c2c(cc1c3ccc(nc3)F)[nH]c4c2cncc4    		 7-(6-fluoranylpyridin-3-yl)-5~{H}-pyrido[4,3-b]indole
    40627
    S9D    		 2 C13 H14 N4 O InChI=1S/C13H14N4O/c1-7-1
    4-13(15-8-1)18-11-4-2-10(
    3-5-11)12-6-9-16-17-12/h1
    -5,7-8,12,16-17H,6,9H2/t1
    2-/m0/s1;
    IZVIOVJMKGPYAR-LBPRGKRZSA-N    		 C1C[C@H](NN1)c2ccc(Oc3ncccn3)cc2; c1cnc(
    nc1)Oc2ccc(cc2)C3CCNN3; c1cnc(nc1)Oc2ccc
    (cc2)[C@@H]3CCNN3; C1C[CH](NN1)c2ccc(Oc3
    ncccn3)cc2    		 2-[4-[(3~{S})-pyrazolidin-3-yl]phenoxy]pyrimidine
    40628
    S9E    		 2 C9 H6 Br N3 O InChI=1S/C9H6BrN3O/c10-9-
    11-3-4-13(9)8-2-1-7(6-14)
    5-12-8/h1-6H;
    UTJFEWWYRZDGSU-UHFFFAOYSA-N    		 Brc1nccn1c2ccc(C=O)cn2; c1cc(ncc1C=O)n2c
    cnc2Br    		 6-(2-bromanylimidazol-1-yl)pyridine-3-carbaldehyde
    40629
    S9F    		 2 C10 H17 N5 O14 P3 InChI=1S/C10H17N5O14P3/c1
    1-8-12-9-14(1-2-15(9)10(1
    8)13-8)7-6(17)5(16)4(27-7
    )3-26-31(22,23)29-32(24,2
    5)28-30(19,20)21/h1-2,4-7
    ,16-17H,3H2,(H,22,23)(H,2
    4,25)(H2,19,20,21)(H3,11,
    12,13,18)/q-1/t4-,5-,6-,7
    -/m1/s1;
    QAJSSYBGBVOZGX-DBRKOABJSA-N    		 C1=CN(C2=[N-]1C(=O)N=C(N2)N)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=
    O)(O)O)O)O; C1=CN(C2=[N-]1C(=O)N=C(N2)N)
    C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
    )O)O; NC1=NC(=O)[N-]2=C(N1)N(C=C2)[CH]3O
    [CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
    )[CH](O)[CH]3O; NC1=NC(=O)[N-]2=C(N1)N(C
    =C2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[C@@H](O)[C@H]3O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-1$l^{4},3,5,7-tetrazabicyclo[4.3.0]nona-1(6),3,8-trien-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    40630
    S9G
    ZINC000041245151    		 1 C13 H20 N2 O3 InChI=1S/C13H20N2O3/c16-1
    2(10-3-4-10)14-5-7-15(8-6
    -14)13(17)11-2-1-9-18-11/
    h10-11H,1-9H2/t11-/m0/s1;
    RBEMQVNGNRWSFG-NSHDSACASA-N    		 O=C(C1CC1)N2CCN(CC2)C(=O)[C@@H]3CCCO3; C
    1CC(OC1)C(=O)N2CCN(CC2)C(=O)C3CC3; O=C(C
    1CC1)N2CCN(CC2)C(=O)[CH]3CCCO3; C1C[C@H]
    (OC1)C(=O)N2CCN(CC2)C(=O)C3CC3    		 cyclopropyl-[4-[(2~{S})-oxolan-2-yl]carbonylpiperazin-1-yl]methanone
    40631
    S9H    		 1 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c1-27
    -17-8-6-16(7-9-17)23-21-2
    2-12-11-19(25-21)15-5-10-
    18-14(13-15)3-2-4-20(26)2
    4-18/h5-13H,2-4H2,1H3,(H,
    24,26)(H,22,23,25);
    RJPKXYNMTYJNMH-UHFFFAOYSA-N    		 COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=
    O)N4; COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCC
    c4c3)cc1    		 7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
    40632
    S9I
    CHEMBL5314924
    DB19153    		 2 C19 H22 N6 O S InChI=1S/C19H22N6OS/c1-11
    -4-5-16(20-8-11)15-6-14(1
    5)10-26-18-7-17(22-12(2)2
    3-18)21-9-19-25-24-13(3)2
    7-19/h4-5,7-8,14-15H,6,9-
    10H2,1-3H3,(H,21,22,23)/t
    14-,15+/m1/s1;
    WQKPZDLZRFTMTI-CABCVRRESA-N    		 Cc1ccc(nc1)C1CC1COc1cc(nc(C)n1)NCc1nnc(C
    )s1; Cc1ccc(nc1)[C@H]2C[C@@H]2COc3cc(nc(
    n3)C)NCc4nnc(s4)C; Cc1ccc(nc1)[C@H]2C[C@
    @H]2COc3cc(NCc4sc(C)nn4)nc(C)n3; Cc1ccc(
    nc1)[CH]2C[CH]2COc3cc(NCc4sc(C)nn4)nc(C)
    n3; Cc1ccc(nc1)C2CC2COc3cc(nc(n3)C)NCc4n
    nc(s4)C    		 2-methyl-6-{[(1S,2S)-2-(5-methylpyridin-2-yl)cyclopropyl]methoxy}-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrimidin-4-amine
    40633
    S9J
    ZINC000000028415    		 1 C9 H12 N2 O3 InChI=1S/C9H12N2O3/c1-13-
    7-4-2-3-5-8(7)14-6-9(12)1
    1-10/h2-5H,6,10H2,1H3,(H,
    11,12);
    WGQDMRNLIVOSOW-UHFFFAOYSA-N    		 COc1ccccc1OCC(=O)NN 2-(2-methoxyphenoxy)ethanehydrazide
    40634
    S9K    		 1 C20 H18 N4 O InChI=1S/C20H18N4O/c25-19
    -8-4-5-14-13-15(9-10-17(1
    4)23-19)18-11-12-21-20(24
    -18)22-16-6-2-1-3-7-16/h1
    -3,6-7,9-13H,4-5,8H2,(H,2
    3,25)(H,21,22,24);
    YJONEAMNBLRMKD-UHFFFAOYSA-N    		 O=C1CCCc2cc(ccc2N1)c3ccnc(Nc4ccccc4)n3;
    c1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)
    N4    		 7-(2-phenylazanylpyrimidin-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
    40635
    S9L    		 0 C6 H15 O7 P InChI=1S/C6H15O7P/c7-1-2-
    11-3-4-12-5-6-13-14(8,9)1
    0/h7H,1-6H2,(H2,8,9,10);
    CJHGCXGTUHBMMH-UHFFFAOYSA-N    		 OCCOCCOCCO[P](O)(O)=O; O=P(OCCOCCOCCO)(O
    )O; C(COCCOCCOP(=O)(O)O)O    		 2-[2-(2-HYDROXYETHOXY)ETHOXY]ETHYL DIHYDROGEN PHOSPHATE
    40636
    S9M    		 1 C9 H10 F2 N2 O InChI=1S/C9H10F2N2O/c10-5
    -3-6(8-1-2-12-13-8)9(14)7
    (11)4-5/h3-4,8,12-14H,1-2
    H2;
    OZEHKQMLTPTKCZ-UHFFFAOYSA-N    		 Oc1c(F)cc(F)cc1[C@H]2CCNN2; C2(c1c(O)c(c
    c(c1)F)F)NNCC2; c1c(cc(c(c1[C@H]2CCNN2)O
    )F)F; Oc1c(F)cc(F)cc1[CH]2CCNN2; c1c(cc(
    c(c1C2CCNN2)O)F)F    		 2,4-difluoro-6-[(3S)-pyrazolidin-3-yl]phenol
    40637
    S9N
    CHEMBL5415874    		 1 C11 H9 F N2 O4 S InChI=1S/C11H9FN2O4S/c12-
    8-3-1-7(2-4-8)9-5-6-14(19
    (13,17)18)10(9)11(15)16/h
    1-6H,(H,15,16)(H2,13,17,1
    8);
    IDOBAPQERIMOPF-UHFFFAOYSA-N    		 c1cc(ccc1c2ccn(c2C(=O)O)S(=O)(=O)N)F; N[
    S](=O)(=O)n1ccc(c2ccc(F)cc2)c1C(O)=O    		 3-(4-fluorophenyl)-1-sulfamoyl-pyrrole-2-carboxylic acid
    40638
    S9P
    ZINC000000039661    		 2 C8 H7 N O2 InChI=1S/C8H7NO2/c1-5-9-7
    -3-2-6(10)4-8(7)11-5/h2-4
    ,10H,1H3;
    RZKJWYDRDBVDJJ-UHFFFAOYSA-N    		 Cc1oc2cc(O)ccc2n1; Cc1nc2ccc(cc2o1)O 2-methyl-1,3-benzoxazol-6-ol
    40639
    S9Q
    CHEMBL4530872    		 4 C16 H14 Cl F3 N4 O2 InChI=1S/C16H14ClF3N4O2/c
    17-14-12(7-21-22-15(14)26
    )23-5-6-24(13(25)9-23)8-1
    0-3-1-2-4-11(10)16(18,19)
    20/h1-4,7H,5-6,8-9H2,(H,2
    2,26);
    MITRKIWBJVJRAM-UHFFFAOYSA-N    		 FC(F)(F)c1ccccc1CN2CCN(CC2=O)C3=C(Cl)C(=
    O)NN=C3; c1ccc(c(c1)CN2CCN(CC2=O)C3=C(C(
    =O)NN=C3)Cl)C(F)(F)F    		 5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one
    40640
    S9R    		 1 C6 H14 O8 P2 InChI=1S/C6H14O8P2/c1-2-6
    (5-7)3-4-13-16(11,12)14-1
    5(8,9)10/h3,7H,2,4-5H2,1H
    3,(H,11,12)(H2,8,9,10)/b6
    -3+;
    DIWVCVDIGMPHFB-ZZXKWVIFSA-N    		 CC\C(CO)=C/CO[P](O)(=O)O[P](O)(O)=O; CCC
    (=CCOP(=O)(O)OP(=O)(O)O)CO; CC/C(=C\COP(
    =O)(O)OP(=O)(O)O)/CO; CCC(CO)=CCO[P](O)(
    =O)O[P](O)(O)=O    		 [(E)-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen phosphate
    40641
    S9S
    ZINC000001457001    		 11 C9 H12 F N O2 S InChI=1S/C9H12FNO2S/c1-14
    (12,13)11-7-6-8-2-4-9(10)
    5-3-8/h2-5,11H,6-7H2,1H3;
    JZUQJFQXYYHUJT-UHFFFAOYSA-N    		 C[S](=O)(=O)NCCc1ccc(F)cc1; CS(=O)(=O)NC
    Cc1ccc(cc1)F    		 ~{N}-[2-(4-fluorophenyl)ethyl]methanesulfonamide
    40642
    S9T
    ZINC000000057530    		 3 C20 H25 N O4 InChI=1S/C20H25NO4/c1-22-
    17-6-5-13(10-18(17)23-2)9
    -16-15-12-20(25-4)19(24-3
    )11-14(15)7-8-21-16/h5-6,
    10-12,16,21H,7-9H2,1-4H3/
    t16-/m0/s1;
    YXWQTVWJNHKSCC-INIZCTEOSA-N    		 COc1ccc(cc1OC)C[C@H]2c3cc(c(cc3CCN2)OC)O
    C; COc1ccc(cc1OC)CC2c3cc(c(cc3CCN2)OC)OC
    ; COc1ccc(C[C@@H]2NCCc3cc(OC)c(OC)cc23)c
    c1OC; COc1ccc(C[CH]2NCCc3cc(OC)c(OC)cc23
    )cc1OC    		 (1~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;
    S-Tetrahydropapaverine
    40643
    S9U    		 1 C25 H44 N3 O8 S InChI=1S/C25H43N3O8S/c1-1
    5(2)10-20(28-25(32)36-14-
    19-12-18(19)11-16-6-4-3-5
    -7-16)23(30)27-21(24(31)3
    7(33,34)35)13-17-8-9-26-2
    2(17)29/h15-21,24,31H,3-1
    4H2,1-2H3,(H4-,26,27,28,2
    9,30,32,33,34,35)/p+1/t17
    -,18+,19-,20-,21-,24-/m0/
    s1;
    PBWNADCYPGWHEB-IKEPQGCXSA-O    		 CC(C)C[CH](NC(=O)OC[CH]1C[CH]1CC2CCCCC2)
    C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(
    O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1
    CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[
    C@@H](O)[S+](O)(O)=O; CC(C)CC(C(=O)NC(CC
    1CCNC1=O)C(O)[S+](=O)(O)O)NC(=O)OCC2CC2C
    C3CCCCC3; CC(C)C[C@@H](C(=O)N[C@@H](C[C@
    @H]1CCNC1=O)[C@@H](O)[S+](=O)(O)O)NC(=O)
    OC[C@@H]2C[C@H]2CC3CCCCC3    		 [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
    40644
    S9V
    ZINC000000395845    		 1 C11 H15 Cl N2 O2 InChI=1S/C11H15ClN2O2/c1-
    11(2,7-15)14-10(16)13-9-5
    -3-8(12)4-6-9/h3-6,15H,7H
    2,1-2H3,(H2,13,14,16);
    DBHMCYWQGLNEQR-UHFFFAOYSA-N    		 CC(C)(CO)NC(=O)Nc1ccc(cc1)Cl; CC(C)(CO)N
    C(=O)Nc1ccc(Cl)cc1    		 1-(4-chlorophenyl)-3-(2-methyl-1-oxidanyl-propan-2-yl)urea
    40645
    S9W    		 2 C25 H30 Br N3 O3 InChI=1S/C25H30BrN3O3/c26
    -22-6-4-20(5-7-22)17-28-1
    0-12-29(13-11-28)18-21-2-
    1-3-23(16-21)27-24(31)25(
    19-30)8-14-32-15-9-25/h1-
    7,16,19H,8-15,17-18H2,(H,
    27,31);
    PPXXFRMHSKGYSK-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2(CCOCC2)C=O)CN3CCN(CC
    3)Cc4ccc(cc4)Br; Brc1ccc(CN2CCN(CC2)Cc3c
    ccc(NC(=O)C4(CCOCC4)C=O)c3)cc1    		 ~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-carboxamide
    40646
    S9X
    ZINC000001675140    		 0 C10 H21 N O2 InChI=1S/C10H21NO2/c1-3-5
    -7-10(11,9(12)13)8-6-4-2/
    h3-8,11H2,1-2H3,(H,12,13);
    CAITYLFVJGDODP-UHFFFAOYSA-N    		 CCCCC(CCCC)(C(=O)O)N; CCCCC(N)(CCCC)C(O)
    =O    		 2-azanyl-2-butyl-hexanal
    40647
    S9Y    		 4 C18 H39 N O6 P InChI=1S/C18H38NO6P/c1-6-
    7-8-9-10-11-12-13-18(20)2
    5-17(2)16-24-26(21,22)23-
    15-14-19(3,4)5/h17H,6-16H
    2,1-5H3/p+1/t17-/m0/s1;
    QDKXDMCUNRVOEC-KRWDZBQOSA-O    		 CCCCCCCCCC(=O)O[CH](C)CO[P](O)(=O)OCC[N+
    ](C)(C)C; CCCCCCCCCC(=O)O[C@@H](C)CO[P](
    O)(=O)OCC[N+](C)(C)C; CCCCCCCCCC(=O)OC(C
    )COP(=O)(O)OCC[N+](C)(C)C; CCCCCCCCCC(=O
    )O[C@@H](C)COP(=O)(O)OCC[N+](C)(C)C    		 2-[[(2~{S})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
    40648
    S9Z    		 2 C25 H30 Br N3 O3 InChI=1S/C25H30BrN3O3/c1-
    3-25(4-2,18-30)24(32)27-2
    2-7-5-6-20(16-22)23(31)29
    -14-12-28(13-15-29)17-19-
    8-10-21(26)11-9-19/h5-11,
    16,18H,3-4,12-15,17H2,1-2
    H3,(H,27,32);
    OHVWTLFLVCPRSC-UHFFFAOYSA-N    		 CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(C
    C2)Cc3ccc(Br)cc3; CCC(CC)(C=O)C(=O)Nc1cc
    cc(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br    		 ~{N}-[3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonylphenyl]-2-ethyl-2-methanoyl-butanamide
    40649
    SA0
    CHEMBL462997
    DB19357
    ZINC000003847505    		 7 C13 H18 O7 InChI=1S/C13H18O7/c14-5-7
    -3-1-2-4-8(7)19-13-12(18)
    11(17)10(16)9(6-15)20-13/
    h1-4,9-18H,5-6H2/t9-,10-,
    11+,12-,13-/m1/s1;
    NGFMICBWJRZIBI-UJPOAAIJSA-N    		 O(c1c(cccc1)CO)C2OC(C(O)C(O)C2O)CO; c1cc
    c(c(c1)CO)OC2C(C(C(C(O2)CO)O)O)O; OC[C@H
    ]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[
    C@@H]1O; c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@
    H]([C@@H]([C@H](O2)CO)O)O)O; OC[CH]1O[CH
    ](Oc2ccccc2CO)[CH](O)[CH](O)[CH]1O    		 2-(hydroxymethyl)phenyl beta-D-glucopyranoside;
    Salicin;
    2-(hydroxymethyl)phenyl beta-D-glucoside;
    2-(hydroxymethyl)phenyl D-glucoside;
    2-(hydroxymethyl)phenyl glucoside
    40650
    SA1
    DB08515
    ZINC000036470930    		 22 C15 H21 N O4 InChI=1S/C15H21NO4/c1-14-
    11(7-8-20-14)13(19)16-15(
    14,9-17)12(18)10-5-3-2-4-
    6-10/h3,5,9-12,18H,2,4,6-
    8H2,1H3,(H,16,19)/t10-,11
    +,12+,14+,15-/m1/s1;
    YVABESCRHMBHJD-FUQNVFFISA-N    		 C[C]12OCC[CH]1C(=O)N[C]2(C=O)[CH](O)[CH]
    3CCCC=C3; C[C@@]12[C@@H](CCO1)C(=O)N[C@]
    2(C=O)[C@H]([C@H]3CCCC=C3)O; CC12C(CCO1)
    C(=O)NC2(C=O)C(C3CCCC=C3)O; C[C@]12OCC[C
    @H]1C(=O)N[C@]2(C=O)[C@@H](O)[C@H]3CCCC=
    C3; O=C1NC(C=O)(C2(OCCC12)C)C(O)C3C=CCCC
    3    		 (3AR,6R,6AS)-6-((S)-((S)-CYCLOHEX-2-ENYL)(HYDROXY)METHYL)-6A-METHYL-4-OXO-HEXAHYDRO-2H-FURO[3,2-C]PYRROLE-6-CARBALDEHYDE;
    Salinosporamide A, bound form
    40651
    SA2
    ZINC000058650050    		 5 C13 H19 N O9 S InChI=1S/C13H19NO9S/c1-13
    (24(21)22,11(12(19)20)14-
    6-3-7-15)8-23-10(18)5-2-4
    -9(16)17/h3,6-7,11,14H,2,
    4-5,8H2,1H3,(H,16,17)(H,1
    9,20)(H,21,22)/b6-3+/t11-
    ,13-/m0/s1;
    ZLJAMSCQNNEARN-QDZHIHTESA-N    		 CC(COC(=O)CCCC(=O)O)(C(C(=O)O)NC=CC=O)S(
    =O)O; C[C@](COC(=O)CCCC(=O)O)([C@H](C(=O
    )O)N\C=C\C=O)[S@](=O)O; C[C@](COC(=O)CCC
    C(O)=O)([C@@H](N\C=C\C=O)C(O)=O)[S@@](O)
    =O; C[C](COC(=O)CCCC(O)=O)([CH](NC=CC=O)
    C(O)=O)[S](O)=O; O=C(OCC(S(=O)O)(C(C(=O)
    O)N\C=C\C=O)C)CCCC(=O)O    		 (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE;
    4-AZA-5-CARBOXY-6-SULFENATE-6-METHYL-8-OXA-9-OXO-TRIS-2-TRANS-DECENEDIOIC ACID
    40652
    SA3    		 1 C26 H21 N3 O9 InChI=1S/C26H21N3O9/c30-7
    -14-21(33)22(34)23(35)26(
    38-14)29-13-6-9(32)2-4-11
    (13)16-18-17(24(36)28-25(
    18)37)15-10-3-1-8(31)5-12
    (10)27-19(15)20(16)29/h1-
    6,14,21-23,26-27,30-35H,7
    H2,(H,28,36,37)/t14-,21-,
    22+,23-,26?/m1/s1;
    URWNZLQOQBNPOF-FQCBRIBZSA-N    		 c1cc2c(cc1O)[nH]c3c2c4c(c5c3n(c6c5ccc(c6
    )O)C7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O
    )O)C(=O)NC4=O; c1cc2c(cc1O)[nH]c3c2c4c(c
    5c3n(c6c5ccc(c6)O)C7C(C(C(C(O7)CO)O)O)O)
    C(=O)NC4=O; OC[CH]1O[CH]([CH](O)[CH](O)[
    CH]1O)n2c3cc(O)ccc3c4c2c5[nH]c6cc(O)ccc6
    c5c7C(=O)NC(=O)c47; OC[C@H]1O[C@@H]([C@H
    ](O)[C@@H](O)[C@@H]1O)n2c3cc(O)ccc3c4c2c
    5[nH]c6cc(O)ccc6c5c7C(=O)NC(=O)c47; O=C2
    c1c6c(c4c(c1C(=O)N2)c3ccc(O)cc3n4)n(c5cc
    (O)ccc56)C7OC(C(O)C(O)C7O)CO    		 2,10-DIHYDROXY-12-(BETA-D-GLUCOPYRANOSYL)-6,7,12,13-TETRAHYDROINDOLO[2,3-A]PYRROLO[3,4-C]CARBAZOLE-5,7-DIONE
    40653
    SA6
    ZINC000058650052    		 14 C15 H23 N O4 InChI=1S/C15H23NO4/c1-3-1
    1-13(19)16-15(9-17,14(11,
    2)20)12(18)10-7-5-4-6-8-1
    0/h5,7,9-12,18,20H,3-4,6,
    8H2,1-2H3,(H,16,19)/t10-,
    11+,12+,14+,15-/m1/s1;
    HSXZBJZQFUJQNN-FUQNVFFISA-N    		 CCC1C(=O)NC(C1(C)O)(C=O)C(C2CCCC=C2)O; C
    C[C@H]1C(=O)N[C@]([C@@]1(C)O)(C=O)[C@H](
    [C@H]2CCCC=C2)O; CC[C@H]1C(=O)N[C@](C=O)
    ([C@@H](O)[C@H]2CCCC=C2)[C@@]1(C)O; O=CC
    1(NC(=O)C(C1(O)C)CC)C(O)C2C=CCCC2; CC[CH
    ]1C(=O)N[C](C=O)([CH](O)[CH]2CCCC=C2)[C]
    1(C)O    		 (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
    40654
    SA8
    CHEMBL1235825
    DB03458    		 16 C15 H23 N7 O5 InChI=1S/C15H23N7O5/c1-21
    (3-2-7(16)15(25)26)4-8-10
    (23)11(24)14(27-8)22-6-20
    -9-12(17)18-5-19-13(9)22/
    h5-8,10-11,14,23-24H,2-4,
    16H2,1H3,(H,25,26)(H2,17,
    18,19)/t7-,8+,10+,11+,14+
    /m0/s1;
    JISVTSUBJCPLSV-TWBCTODHSA-N    		 CN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc
    3N)O)O; CN(CC[CH](N)C(O)=O)C[CH]1O[CH]([
    CH](O)[CH]1O)n2cnc3c(N)ncnc23; CN(CC[C@H
    ](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2cnc3c(N)ncnc23; O=C(O)C(N)CCN(C)CC3O
    C(n2cnc1c(ncnc12)N)C(O)C3O; C[N@@](CC[C@
    @H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](
    O1)n2cnc3c2ncnc3N)O)O    		 S-5'-AZAMETHIONINE-5'-DEOXYADENOSINE;
    5'-[N-[(3S)-3-AMINO-3-CARBOXYPROPYL]-N-METHYLAMINO]-5'-DEOXYADENOSINE
    40655
    SA9
    CHEMBL280802
    ZINC000000002054    		 0 C7 H8 O2 InChI=1S/C7H8O2/c8-5-6-3-
    1-2-4-7(6)9/h1-4,8-9H,5H2;
    CQRYARSYNCAZFO-UHFFFAOYSA-N    		 c1ccc(c(c1)CO)O; OCc1ccccc1O 2-(hydroxymethyl)phenol
    40656
    SAA
    DB07381    		 0 C9 H10 O3 InChI=1/C9H10O3/c1-9(12,8
    (10)11)7-5-3-2-4-6-7/h2-6
    ,12H,1H3,(H,10,11)/t9-/m0
    /s1/f/h10H;
    NWCHELUCVWSRRS-DXYXSKIKDD    		 CC(c1ccccc1)(C(=O)O)O; O=C(O)C(O)(c1cccc
    c1)C; C[C@](c1ccccc1)(C(=O)O)O; C[C](O)(
    C(O)=O)c1ccccc1; C[C@@](O)(C(O)=O)c1cccc
    c1    		 (S)-ATROLACTIC ACID;
    (S)-2-HYDROXY-2-PHENYLPROPIONIC ACID;
    (S)-ALPHA-METHYLMANDELIC ACID
    40657
    SAB
    CHEMBL331282
    DB03697    		 1 C11 H17 N3 O3 S InChI=1S/C11H17N3O3S/c12-
    7-1-2-8-14-11(15)9-3-5-10
    (6-4-9)18(13,16)17/h3-6H,
    1-2,7-8,12H2,(H,14,15)(H2
    ,13,16,17);
    ZDYFRIZTYRFPJC-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)NCCCCN)S(=O)(=O)N; O=S(=O)
    (N)c1ccc(C(=O)NCCCCN)cc1; NCCCCNC(=O)c1c
    cc(cc1)[S](N)(=O)=O    		 4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BENZAMIDE
    40658
    SAC
    DB02340
    ZINC000000158173    		 13 C5 H9 N O4 InChI=1S/C5H9NO4/c1-3(8)6
    -4(2-7)5(9)10/h4,7H,2H2,1
    H3,(H,6,8)(H,9,10)/t4-/m0
    /s1;
    JJIHLJJYMXLCOY-BYPYZUCNSA-N    		 CC(=O)N[C@@H](CO)C(=O)O; CC(=O)NC(CO)C(=
    O)O; CC(=O)N[C@@H](CO)C(O)=O; O=C(O)C(NC
    (=O)C)CO; CC(=O)N[CH](CO)C(O)=O    		 N-ACETYL-SERINE
    40659
    SAD    		 1 C20 H27 N7 O13 P2 Se InChI=1S/C20H27N7O13P2Se/
    c21-16-10-18(24-4-23-16)2
    7(5-25-10)20-14(31)12(29)
    9(40-20)2-38-42(35,36)6-4
    1(33,34)37-1-8-11(28)13(3
    0)15(39-8)19-26-7(3-43-19
    )17(22)32/h3-5,8-9,11-15,
    20,28-31H,1-2,6H2,(H2,22,
    32)(H,33,34)(H,35,36)(H2,
    21,23,24)/t8-,9-,11-,12+,
    13+,14+,15-,20-/m1/s1;
    BQVYVGJIUMNETO-SFUJTQNPSA-N    		 O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)C
    P(=O)(O)OCC5OC(c4nc(c[se]4)C(=O)N)C(O)C5
    O; c1c(nc([se]1)[C@H]2[C@@H]([C@@H]([C@H
    ](O2)CO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C
    @H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O
    )O)O)C(=O)N; c1c(nc([se]1)C2C(C(C(O2)COP
    (=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5
    N)O)O)O)O)O)C(=O)N; NC(=O)c1c[se]c(n1)[C
    H]2O[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]3O
    [CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH]
    (O)[CH]2O; NC(=O)c1c[se]c(n1)[C@@H]2O[C@
    H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@
    H]([C@@H](O)[C@H]3O)n4cnc5c(N)ncnc45)[C@
    @H](O)[C@@H]2O    		 BETA-METHYLENE-SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
    40660
    SAE
    CHEMBL451855
    DB03070    		 2 C19 H25 N7 O14 P2 Se InChI=1S/C19H25N7O14P2Se/
    c20-15-9-17(23-4-22-15)26
    (5-24-9)19-13(30)11(28)8(
    39-19)2-37-42(34,35)40-41
    (32,33)36-1-7-10(27)12(29
    )14(38-7)18-25-6(3-43-18)
    16(21)31/h3-5,7-8,10-14,1
    9,27-30H,1-2H2,(H2,21,31)
    (H,32,33)(H,34,35)(H2,20,
    22,23)/t7-,8-,10-,11-,12-
    ,13-,14-,19-/m1/s1;
    SKNBJMQZTZPCPF-QZTLEVGFSA-N    		 c1c(nc([se]1)[C@H]2[C@@H]([C@@H]([C@H](O
    2)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C
    @H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O
    )O)C(=O)N; NC(=O)c1c[se]c(n1)[CH]2O[CH](
    CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH]
    (O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
    ; NC(=O)c1c[se]c(n1)[C@@H]2O[C@H](CO[P@]
    (O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](
    O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@
    H]2O; c1c(nc([se]1)C2C(C(C(O2)COP(=O)(O)
    OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
    )O)O)C(=O)N; O=P(O)(OCC3OC(n1c2ncnc(N)c2
    nc1)C(O)C3O)OP(=O)(O)OCC5OC(c4nc(c[se]4)
    C(=O)N)C(O)C5O    		 SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
    40661
    SAF
    DB04556
    ZINC000003591018    		 2 C10 H15 N O InChI=1S/C10H15NO/c1-8(11
    (2)3)9-5-4-6-10(12)7-9/h4
    -8,12H,1-3H3/t8-/m0/s1;
    GQZXRLWUYONVCP-QMMMGPOBSA-N    		 C[C@H](N(C)C)c1cccc(O)c1; CC(c1cccc(c1)O
    )N(C)C; Oc1cc(ccc1)C(N(C)C)C; C[C@@H](c1
    cccc(c1)O)N(C)C; C[CH](N(C)C)c1cccc(O)c1    		 3-[(1S)-1-(DIMETHYLAMINO)ETHYL]PHENOL
    40662
    SAG
    DB08516
    ZINC000034883237    		 2 C17 H17 F N2 O2 InChI=1S/C17H17FN2O2/c1-1
    2(17(19)21)20-10-13-5-7-1
    6(8-6-13)22-11-14-3-2-4-1
    5(18)9-14/h2-10,12H,11H2,
    1H3,(H2,19,21)/b20-10+/t1
    2-/m0/s1;
    RJJDIVMWGWHPFE-QDBSGRMGSA-N    		 CC(C(=O)N)N=Cc1ccc(cc1)OCc2cccc(c2)F; C[
    C@@H](C(=O)N)/N=C/c1ccc(cc1)OCc2cccc(c2)
    F; O=C(N)C(/N=C/c2ccc(OCc1cccc(F)c1)cc2)
    C; C[C@H](N=Cc1ccc(OCc2cccc(F)c2)cc1)C(N
    )=O; C[CH](N=Cc1ccc(OCc2cccc(F)c2)cc1)C(
    N)=O    		 (S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE];
    SAFINAMIDE
    40663
    SAH
    CHEMBL418052
    DB01752
    ZINC000004228232    		 2951 C14 H20 N6 O5 S InChI=1S/C14H20N6O5S/c15-
    6(14(23)24)1-2-26-3-7-9(2
    1)10(22)13(25-7)20-5-19-8
    -11(16)17-4-18-12(8)20/h4
    -7,9-10,13,21-22H,1-3,15H
    2,(H,23,24)(H2,16,17,18)/
    t6-,7+,9+,10+,13+/m0/s1;
    ZJUKTBDSGOFHSH-WFMPWKQPSA-N    		 N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc
    3c(N)ncnc23)C(O)=O; c1nc(c2c(n1)n(cn2)C3
    C(C(C(O3)CSCCC(C(=O)O)N)O)O)N; N[C@@H](C
    CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c
    (N)ncnc23)C(O)=O; O=C(O)C(N)CCSCC3OC(n2c
    nc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H]
    (C(=O)O)N)O)O)N    		 S-ADENOSYL-L-HOMOCYSTEINE
    40664
    SAI
    DB03423    		 5 C14 H20 N6 O5 Se InChI=1S/C14H20N6O5Se/c15
    -6(14(23)24)1-2-26-3-7-9(
    21)10(22)13(25-7)20-5-19-
    8-11(16)17-4-18-12(8)20/h
    4-7,9-10,13,21-22H,1-3,15
    H2,(H,23,24)(H2,16,17,18)
    /t6-,7+,9+,10+,13+/m0/s1;
    UVSMMLABJBJNGH-WFMPWKQPSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C[Se]CCC(C(
    =O)O)N)O)O)N; N[CH](CC[Se]C[CH]1O[CH]([C
    H](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O; O=C
    (O)C(N)CC[Se]CC3OC(n2cnc1c(ncnc12)N)C(O)
    C3O; N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O
    )[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O; c1nc(
    c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O
    3)C[Se]CC[C@@H](C(=O)O)N)O)O)N    		 S-ADENOSYL-L-HOMOSELENOCYSTEINE
    40665
    SAJ
    ZINC000008220406    		 4 C17 H25 N3 O18 P2 InChI=1S/C17H25N3O18P2/c1
    -5(21)18-8-10(24)11(25)13
    (15(27)28)36-16(8)37-40(3
    2,33)38-39(30,31)34-4-6-9
    (23)12(26)14(35-6)20-3-2-
    7(22)19-17(20)29/h2-3,6,8
    -14,16,23-26H,4H2,1H3,(H,
    18,21)(H,27,28)(H,30,31)(
    H,32,33)(H,19,22,29)/t6-,
    8+,9-,10-,11+,12-,13+,14-
    ,16-/m1/s1;
    DZOGQXKQLXAPND-XHUKORKBSA-N    		 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2
    C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O;
    CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]
    1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](
    [C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O
    ; O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(
    OP(=O)(OC3OC(C(=O)O)C(O)C(O)C3NC(=O)C)O)
    O; CC(=O)N[CH]1[CH](O)[CH](O)[CH](O[CH]1
    O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](
    O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=O; CC(=O)N
    [C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[P
    ](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](
    O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O
    40666
    SAK
    CHEMBL448297
    DB08517
    ZINC000000338284    		 4 C16 H14 O5 InChI=1S/C16H14O5/c1-20-1
    1-6-12(18)16-13(19)8-14(2
    1-15(16)7-11)9-2-4-10(17)
    5-3-9/h2-7,14,17-18H,8H2,
    1H3/t14-/m0/s1;
    DJOJDHGQRNZXQQ-AWEZNQCLSA-N    		 COc1cc(c2c(c1)O[C@@H](CC2=O)c3ccc(cc3)O)
    O; COc1cc(c2c(c1)OC(CC2=O)c3ccc(cc3)O)O;
    COc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)cc3
    ; O=C2c3c(OC(c1ccc(O)cc1)C2)cc(OC)cc3O;
    COc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)cc3    		 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one;
    sakuranetin
    40667
    SAL
    CHEMBL424
    DB00936
    ZINC000000001554    		 31 C7 H6 O3 InChI=1S/C7H6O3/c8-6-4-2-
    1-3-5(6)7(9)10/h1-4,8H,(H
    ,9,10);
    YGSDEFSMJLZEOE-UHFFFAOYSA-N    		 O=C(O)c1ccccc1O; c1ccc(c(c1)C(=O)O)O; OC
    (=O)c1ccccc1O    		 2-HYDROXYBENZOIC ACID;
    SALICYLIC ACID
    40668
    SAM
    CHEMBL1235831    		 1453 C15 H22 N6 O5 S InChI=1S/C15H22N6O5S/c1-2
    7(3-2-7(16)15(24)25)4-8-1
    0(22)11(23)14(26-8)21-6-2
    0-9-12(17)18-5-19-13(9)21
    /h5-8,10-11,14,22-23H,2-4
    ,16H2,1H3,(H2-,17,18,19,2
    4,25)/t7-,8+,10+,11+,14+,
    27-/m0/s1;
    MEFKEPWMEQBLKI-FCKMPRQPSA-N    		 C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H
    ]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; C[S
    +](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2n
    cnc3N)O)O; C[S+](CC[CH](N)C([O-])=O)C[CH
    ]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23;
    C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; [
    O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc1
    2)N)C(O)C3O    		 S-ADENOSYLMETHIONINE
    40669
    SAN
    CHEMBL21
    DB00259
    ZINC000000002101    		 10 C6 H8 N2 O2 S InChI=1S/C6H8N2O2S/c7-5-1
    -3-6(4-2-5)11(8,9)10/h1-4
    H,7H2,(H2,8,9,10);
    FDDDEECHVMSUSB-UHFFFAOYSA-N    		 c1cc(ccc1N)S(=O)(=O)N; Nc1ccc(cc1)[S](N)
    (=O)=O; O=S(=O)(c1ccc(N)cc1)N    		 SULFANILAMIDE
    40670
    SAO    		 16 C14 H21 N6 O5 S InChI=1S/C14H20N6O5S/c15-
    6(14(23)24)1-2-26-3-7-9(2
    1)10(22)13(25-7)20-5-19-8
    -11(16)17-4-18-12(8)20/h4
    -7,9-10,13,21-22H,1-3,15H
    2,(H,23,24)(H2,16,17,18)/
    p+1/t6-,7+,9+,10+,13+/m0/
    s1;
    ZJUKTBDSGOFHSH-WFMPWKQPSA-O    		 [NH3+]C(C(O)=O)CCSCC1OC(C(C1O)O)n2cnc3c2
    ncnc3N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)[NH3+])
    O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSC
    C[C@H]([NH3+])C(O)=O)[C@@H](O)[C@H]3O; c
    1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O
    )[NH3+])O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH
    ](CSCC[CH]([NH3+])C(O)=O)[CH](O)[CH]3O    		 5'-S-[(3S)-3-azaniumyl-3-carboxypropyl]-5'-thioadenosine;
    S-ADENOSYL-L-HOMOCYSTEINE
    40671
    SAP
    CHEMBL131890
    DB02930    		 0 C10 H16 N5 O12 P3 S InChI=1S/C10H16N5O12P3S/c
    11-8-5-9(13-2-12-8)15(3-1
    4-5)10-7(17)6(16)4(25-10)
    1-24-28(18,19)26-29(20,21
    )27-30(22,23)31/h2-4,6-7,
    10,16-17H,1H2,(H,18,19)(H
    ,20,21)(H2,11,12,13)(H2,2
    2,23,31)/t4-,6-,7-,10-/m1
    /s1;
    NLTUCYMLOPLUHL-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=S)(O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O
    [P](O)(O)=S)[C@@H](O)[C@H]3O; Nc1ncnc2n(
    cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=S)[CH](O)[CH]3O; O=P(O)(OP(=S
    )(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C
    (O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O
    )OP(=S)(O)O)O)O)N    		 ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
    40672
    SAQ
    CHEMBL1235832
    ZINC000058638515    		 1 C14 H11 N5 O S InChI=1S/C14H11N5OS/c20-1
    3-9-4-11-12(5-10(9)16-7-1
    7-13)19-14(18-11)15-6-8-2
    -1-3-21-8/h1-5,7H,6H2,(H2
    ,15,18,19)(H,16,17,20);
    FVWYYSMTACIDCC-UHFFFAOYSA-N    		 O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12; O=
    C1c2cc3nc(nc3cc2N=CN1)NCc4sccc4; c1cc(sc
    1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O    		 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
    2-[(2-Thienylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    40673
    SAR
    CHEMBL304383
    DB12519
    ZINC000004658561    		 7 C3 H7 N O2 InChI=1S/C3H7NO2/c1-4-2-3
    (5)6/h4H,2H2,1H3,(H,5,6);
    FSYKKLYZXJSNPZ-UHFFFAOYSA-N    		 O=C(O)CNC; CNCC(O)=O; CNCC(=O)O SARCOSINE
    40674
    SAS
    CHEMBL421
    DB00795
    ZINC000003831490    		 14 C18 H14 N4 O5 S InChI=1S/C18H14N4O5S/c23-
    16-9-6-13(11-15(16)18(24)
    25)21-20-12-4-7-14(8-5-12
    )28(26,27)22-17-3-1-2-10-
    19-17/h1-11,23H,(H,19,22)
    (H,24,25)/b21-20+;
    NCEXYHBECQHGNR-QZQOTICOSA-N    		 OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)[S](=O)(=O
    )Nc3ccccn3; O=S(=O)(Nc1ncccc1)c3ccc(/N=N
    /c2cc(C(=O)O)c(O)cc2)cc3; c1ccnc(c1)NS(=
    O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)O)O
    ; c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccc
    (c(c3)C(=O)O)O    		 2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID;
    SULFASALAZINE
    40675
    SAT
    ZINC000004429660    		 3 C2 H4 O5 S InChI=1S/C2H4O5S/c3-2(4)1
    -8(5,6)7/h1H2,(H,3,4)(H,5
    ,6,7);
    AGGIJOLULBJGTQ-UHFFFAOYSA-N    		 OC(=O)C[S](O)(=O)=O; O=C(O)CS(=O)(=O)O;
    C(C(=O)O)S(=O)(=O)O    		 sulfoacetic acid
    40676
    SAU
    CHEMBL417799
    ZINC000000000706    		 7 C20 H14 N O4 InChI=1S/C20H14NO4/c1-21-
    8-15-12(4-5-16-20(15)25-1
    0-22-16)13-3-2-11-6-17-18
    (24-9-23-17)7-14(11)19(13
    )21/h2-8H,9-10H2,1H3/q+1;
    INVGWHRKADIJHF-UHFFFAOYSA-N    		 C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)
    OCO6; O1c3c(OC1)c2c[n+](c5c(c2cc3)ccc6cc
    4OCOc4cc56)C; C[n+]1cc2c3OCOc3ccc2c4ccc5
    cc6OCOc6cc5c14    		 13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium;
    Sanguinarine
    40677
    SAV
    CHEMBL479079
    DB08519
    ZINC000004617990    		 2 C21 H22 N6 O3 InChI=1S/C21H22N6O3/c1-12
    -15-6-5-13(9-16(15)27-26-
    12)23-19-7-8-22-21(25-19)
    24-14-10-17(28-2)20(30-4)
    18(11-14)29-3/h5-11H,1-4H
    3,(H,26,27)(H2,22,23,24,2
    5);
    SQQAPOSROFWHIB-UHFFFAOYSA-N    		 COc1cc(Nc2nccc(Nc3ccc4c([nH]nc4C)c3)n2)c
    c(OC)c1OC; Cc1c2ccc(cc2[nH]n1)Nc3ccnc(n3
    )Nc4cc(c(c(c4)OC)OC)OC; O(c1cc(cc(OC)c1O
    C)Nc2nccc(n2)Nc3ccc4c(c3)nnc4C)C    		 N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
    40678
    SAW
    ZINC000263620960    		 1 C31 H45 N3 O4 S InChI=1S/C31H45N3O4S/c1-3
    4(2)27-13-9-12-26-25(27)1
    1-10-14-28(26)39(37,38)33
    -16-8-6-4-3-5-7-15-32-29(
    35)30-18-23-17-24(19-30)2
    1-31(36,20-23)22-30/h9-14
    ,23-24,33,36H,3-8,15-22H2
    ,1-2H3,(H,32,35)/t23-,24+
    ,30+,31-;
    QYUIKZYGGOEEAP-DAYYVEFESA-N    		 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCN
    C(=O)[C]34C[CH]5[CH2][CH](C[C](O)(C5)C3)
    C4; CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCC
    CCCNC(=O)[C]34C[C@@H]5[CH2][C@@H](C[C](O
    )(C5)C3)C4; CN(C)c1cccc2c1cccc2S(=O)(=O)
    NCCCCCCCCNC(=O)C34C[C@H]5C[C@@H](C3)CC(C
    5)(C4)O; CN(C)c1cccc2c1cccc2S(=O)(=O)NCC
    CCCCCCNC(=O)C34CC5CC(C3)CC(C5)(C4)O; O=S
    (=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCNC(=
    O)C34CC5CC(O)(C3)CC(C4)C5    		 (1R,3S,5R,7S)-N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-hydroxytricyclo[3.3.1.1~3,7~]decane-1-carboxamide
    40679
    SAX
    CHEMBL98784
    ZINC000038155534    		 3 C19 H30 O4 InChI=1S/C19H30O4/c1-2-3-
    4-5-6-7-8-9-10-11-15-23-1
    7-14-12-13-16(20)18(17)19
    (21)22/h12-14,20H,2-11,15
    H2,1H3,(H,21,22);
    HMYWVVRALHTQJQ-UHFFFAOYSA-N    		 CCCCCCCCCCCCOc1cccc(c1C(=O)O)O; CCCCCCCC
    CCCCOc1cccc(O)c1C(O)=O; O=C(O)c1c(O)cccc
    1OCCCCCCCCCCCC    		 2-(dodecyloxy)-6-hydroxybenzoic acid
    40680
    SAY
    ZINC000098209393    		 0 C12 H15 O8 P InChI=1S/C12H15O8P/c13-5-
    8-2-1-7(3-9(8)14)11-4-10(
    15)12(20-11)6-19-21(16,17
    )18/h1-3,5,10-12,14-15H,4
    ,6H2,(H2,16,17,18)/t10-,1
    1+,12+/m0/s1;
    PCWRNNXGJWWYRH-QJPTWQEYSA-N    		 c1cc(c(cc1[C@H]2C[C@@H]([C@H](O2)COP(=O)
    (O)O)O)O)C=O; O[CH]1C[CH](O[CH]1CO[P](O)
    (O)=O)c2ccc(C=O)c(O)c2; O[C@H]1C[C@@H](O
    [C@@H]1CO[P](O)(O)=O)c2ccc(C=O)c(O)c2; c
    1cc(c(cc1C2CC(C(O2)COP(=O)(O)O)O)O)C=O    		 [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)oxolan-2-yl]methyl dihydrogen phosphate;
    2'-DEOXY-1'-(3-HYDROXY-4-FORMYLPHENYL)RIBOSE-5'-MONOPHOSPHATE
    40681
    SAZ
    DB02099    		 7 C14 H26 N InChI=1S/C14H25N/c1-12(2)
    6-5-11-15(4)14-9-7-13(3)8
    -10-14/h6-7,14H,5,8-11H2,
    1-4H3/p+1/t14-/m0/s1;
    GGPFTSMJRHEOJG-AWEZNQCLSA-O    		 CC1=CCC(CC1)[NH+](C)CCC=C(C)C; C1=C(C)CC
    C([NH+](C)CC\C=C(/C)C)C1; CC1=CC[C@@H](C
    C1)[N@@H+](C)CCC=C(C)C; C[NH+](CCC=C(C)C
    )[CH]1CCC(=CC1)C; C[NH+](CCC=C(C)C)[C@@H
    ]1CCC(=CC1)C    		 (1S)-N,4-DIMETHYL-N-(4-METHYLPENT-3-ENYL)CYCLOHEX-3-ENAMINIUM;
    (4S)-7-AZABISABOLENE;
    S-AZABISABOLENE
    40682
    SB    		 9 Sb InChI=1S/Sb/q+3;
    FAWGZAFXDJGWBB-UHFFFAOYSA-N    		 [Sb+3] ANTIMONY (III) ION
    40683
    SB0
    CHEMBL97162
    ZINC000147701032    		 1 C20 H21 F N4 O2 InChI=1S/C20H21FN4O2/c1-2
    7-20-22-11-10-17(24-20)19
    -18(13-2-4-14(21)5-3-13)2
    3-12-25(19)15-6-8-16(26)9
    -7-15/h2-5,10-12,15-16,26
    H,6-9H2,1H3/t15-,16-;
    ZQUSFAUAYSEREK-WKILWMFISA-N    		 COc1nccc(n1)c2c(ncn2C3CCC(CC3)O)c4ccc(cc
    4)F; Fc4ccc(c1ncn(c1c2nc(OC)ncc2)C3CCC(O
    )CC3)cc4; COc1nccc(n1)c2n(cnc2c3ccc(F)cc
    3)[CH]4CC[CH](O)CC4; COc1nccc(n1)c2n(cnc
    2c3ccc(F)cc3)[C@@H]4CC[C@@H](O)CC4    		 trans-4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl]cyclohexanol
    40684
    SB1
    CHEMBL1235837
    DB08520
    ZINC000005963681    		 2 C24 H39 N O6 InChI=1S/C24H39NO6/c1-24(
    2)18-31-20(26)15-10-8-6-4
    -3-5-7-9-13-17-30-23(29)1
    9-14-11-12-16-25(19)22(28
    )21(24)27/h19H,3-18H2,1-2
    H3/t19-/m0/s1;
    VUCSBBBCFXBFFY-IBGZPJMESA-N    		 CC1(COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN
    2C(=O)C1=O)C; CC1(C)COC(=O)CCCCCCCCCCCOC
    (=O)[CH]2CCCCN2C(=O)C1=O; CC1(COC(=O)CCC
    CCCCCCCCOC(=O)C2CCCCN2C(=O)C1=O)C; O=C1O
    CCCCCCCCCCCC(=O)OCC(C(=O)C(=O)N2C1CCCC2)
    (C)C; CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@
    H]2CCCCN2C(=O)C1=O    		 (21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2,3,7,20-TETRAOXOBICYCLO[19.4.0] PENTACOSANE
    40685
    SB2
    ZINC000003815700    		 12 C21 H16 F N3 O S InChI=1S/C21H16FN3OS/c1-2
    7(26)18-8-4-16(5-9-18)21-
    24-19(14-2-6-17(22)7-3-14
    )20(25-21)15-10-12-23-13-
    11-15/h2-13H,1H3,(H,24,25
    )/t27-/m0/s1;
    CDMGBJANTYXAIV-MHZLTWQESA-N    		 C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2
    )c4ccc(F)cc4; C[S](=O)c1ccc(cc1)c2[nH]c(
    c3ccncc3)c(n2)c4ccc(F)cc4; CS(=O)c1ccc(c
    c1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4; Fc
    4ccc(c2nc(c1ccc(S(=O)C)cc1)nc2c3ccncc3)c
    c4; C[S@](=O)c1ccc(cc1)c2[nH]c(c(n2)c3cc
    c(cc3)F)c4ccncc4    		 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE
    40686
    SB3
    CHEMBL126568
    ZINC000011325690    		 1 C28 H35 N O4 InChI=1S/C28H35NO4/c1-4-2
    8(2,3)25(30)26(31)29-20-1
    2-11-17-23(29)27(32)33-24
    (22-15-9-6-10-16-22)19-18
    -21-13-7-5-8-14-21/h5-10,
    13-16,23-24H,4,11-12,17-2
    0H2,1-3H3/t23-,24+/m0/s1;
    WQTIHJORCCUQBO-BJKOFHAPSA-N    		 CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH]
    (CCc2ccccc2)c3ccccc3; CCC(C)(C)C(=O)C(=O
    )N1CCCCC1C(=O)OC(CCc2ccccc2)c3ccccc3; O=
    C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1ccccc1)CC
    c2ccccc2)CCCC3; CCC(C)(C)C(=O)C(=O)N1CCC
    C[C@H]1C(=O)O[C@H](CCc2ccccc2)c3ccccc3;
    CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(C
    Cc2ccccc2)c3ccccc3    		 1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE
    40687
    SB4
    CHEMBL274064
    DB04338
    ZINC000000007258    		 26 C18 H19 F N6 InChI=1S/C18H19FN6/c19-13
    -3-1-12(2-4-13)16-17(15-7
    -10-22-18(20)24-15)25(11-
    23-16)14-5-8-21-9-6-14/h1
    -4,7,10-11,14,21H,5-6,8-9
    H2,(H2,20,22,24);
    VSPFURGQAYMVAN-UHFFFAOYSA-N    		 Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCNCC4;
    c1cc(ccc1c2c(n(cn2)C3CCNCC3)c4ccnc(n4)N
    )F; Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C4CCN
    CC4    		 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE;
    SB220025
    40688
    SB5
    CHEMBL590753
    DB03980    		 1 C17 H16 F N5 InChI=1S/C17H16FN5/c18-13
    -5-3-12(4-6-13)15-16(14-7
    -8-20-17(19)22-14)23(10-2
    1-15)9-11-1-2-11/h3-8,10-
    11H,1-2,9H2,(H2,19,20,22);
    DFEYXQGDDCDXJK-UHFFFAOYSA-N    		 c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccnc(n4)N)F;
    Nc1nccc(n1)c2n(CC3CC3)cnc2c4ccc(F)cc4;
    Fc4ccc(c1ncn(c1c2nc(ncc2)N)CC3CC3)cc4    		 4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-5-(2-AMINO-4-PYRIMIDINYL)IMIDAZOLE
    40689
    SB6
    CHEMBL96741
    DB08522
    ZINC000002047872    		 1 C18 H16 F N3 InChI=1S/C18H16FN3/c19-16
    -5-3-14(4-6-16)17-18(15-7
    -9-20-10-8-15)22(12-21-17
    )11-13-1-2-13/h3-10,12-13
    H,1-2,11H2;
    ROKOFZNQCIIJMI-UHFFFAOYSA-N    		 Fc1ccc(cc1)c2ncn(CC3CC3)c2c4ccncc4; c1cc
    (ccc1c2c(n(cn2)CC3CC3)c4ccncc4)F; Fc4ccc
    (c1ncn(c1c2ccncc2)CC3CC3)cc4    		 4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-5-(4-PYRIDYL)-IMIDAZOLE;
    SB216995;
    PYRIDINYLIMIDAZOLE
    40690
    SB7
    DB08523
    ZINC000033821513    		 4 C10 H15 N O2 InChI=1S/C10H15NO2/c12-9-
    11(13)8-4-7-10-5-2-1-3-6-
    10/h1-3,5-6,12-13H,4,7-9H
    2;
    GELOPWXSYZDPJT-UHFFFAOYSA-N    		 c1ccc(cc1)CCCN(CO)O; OCN(O)CCCc1ccccc1 [HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL;
    SB-485345
    40691
    SB8
    DB08524
    ZINC000014976917    		 1 C16 H15 N O4 InChI=1S/C16H15NO4/c18-12
    -17(20)9-10-21-15-8-4-7-1
    4(11-15)16(19)13-5-2-1-3-
    6-13/h1-8,11-12,20H,9-10H
    2;
    ZHFKBNAHHTUQBH-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2cccc(c2)OCCN(C=O)O; O=C
    N(O)CCOc1cc(ccc1)C(=O)c2ccccc2; ON(CCOc1
    cccc(c1)C(=O)c2ccccc2)C=O    		 2-(3-BENZOYLPHENOXY)ETHYL(HYDROXY)FORMAMIDE;
    SB-543668
    40692
    SB9
    DB08525
    ZINC000014976920    		 1 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-9-
    4-2-5-10(11-9)6-3-7-12(14
    )8-13/h2,4-5,8,14H,3,6-7H
    2,1H3;
    FJYUGRZKJXCRFF-UHFFFAOYSA-N    		 Cc1cccc(n1)CCCN(C=O)O; Cc1cccc(CCCN(O)C=
    O)n1; O=CN(O)CCCc1nc(ccc1)C    		 HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDE;
    SB-505684
    40693
    SBA
    DB08526
    ZINC000033821514    		 1 C22 H36 N2 O5 InChI=1S/C22H36N2O5/c1-15
    (2)11-18(20(25)14-28-5)23
    -21(26)19(12-16(3)4)24-22
    (27)29-13-17-9-7-6-8-10-1
    7/h6-10,15-16,18-20,25H,1
    1-14H2,1-5H3,(H,23,26)(H,
    24,27)/t18-,19-,20+/m0/s1;
    LHCNZPLAATYYPI-SLFFLAALSA-N    		 CC(C)C[C@@H]([C@@H](COC)O)NC(=O)[C@H](CC
    (C)C)NC(=O)OCc1ccccc1; O=C(NC(CC(C)C)C(O
    )COC)C(NC(=O)OCc1ccccc1)CC(C)C; COC[CH](
    O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OC
    c1ccccc1; CC(C)CC(C(COC)O)NC(=O)C(CC(C)C
    )NC(=O)OCc1ccccc1; COC[C@@H](O)[C@H](CC(
    C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1    		 CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCINYL METHOXYMETHYLKETONE
    40694
    SBB
    DB03596
    ZINC000005493884    		 1 C19 H21 N3 O3 S InChI=1S/C19H21N3O3S/c1-2
    -13(15-5-8-18-16(11-15)9-
    10-21-18)12-22-19(23)14-3
    -6-17(7-4-14)26(20,24)25/
    h3-11,13,21H,2,12H2,1H3,(
    H,22,23)(H2,20,24,25)/t13
    -/m1/s1;
    FSRPBGBMEKDSIJ-CYBMUJFWSA-N    		 CC[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)c2c
    cc3[nH]ccc3c2; CC[C@H](CNC(=O)c1ccc(cc1)
    [S](N)(=O)=O)c2ccc3[nH]ccc3c2; CC[C@H](C
    NC(=O)c1ccc(cc1)S(=O)(=O)N)c2ccc3c(c2)cc
    [nH]3; CCC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)c
    2ccc3c(c2)cc[nH]3; O=S(=O)(N)c1ccc(cc1)C
    (=O)NCC(c2cc3c(cc2)ncc3)CC    		 N-[2-(1H-INDOL-5-YL)-BUTYL]-4-SULFAMOYL-BENZAMIDE
    40695
    SBC
    CHEMBL360520
    DB08527
    ZINC000014945777    		 2 C15 H12 N6 O3 S InChI=1S/C15H12N6O3S/c16-
    15(22)13-10-5-6-12-11(7-1
    8-19-12)14(10)21(20-13)8-
    1-3-9(4-2-8)25(17,23)24/h
    1-7H,(H2,16,22)(H,18,19)(
    H2,17,23,24);
    HGAKLLFPOGATII-UHFFFAOYSA-N    		 NC(=O)c1nn(c2ccc(cc2)[S](N)(=O)=O)c3c4cn
    [nH]c4ccc13; c1cc(ccc1n2c3c(ccc4c3cn[nH]
    4)c(n2)C(=O)N)S(=O)(=O)N; O=S(=O)(N)c1cc
    c(cc1)n4nc(c3c4c2cnnc2cc3)C(=O)N    		 1-[4-(AMINOSULFONYL)PHENYL]-1,6-DIHYDROPYRAZOLO[3,4-E]INDAZOLE-3-CARBOXAMIDE;
    1-(4-SULFAMOYL-PHENYL)-1,4,5,6-TETRAHYDRO-BENZO-DIPYRAZOLE-3-CARBOXYLIC ACID AMIDE
    40696
    SBD
    DB02677
    ZINC000169748476    		 0 C17 H22 B N2 O6 InChI=1S/C17H22BN2O6/c1-1
    1(21)20-16(18(24,25)26-10
    -15(19)17(22)23)9-13-7-4-
    6-12-5-2-3-8-14(12)13/h2-
    8,15-16,24-25H,9-10,19H2,
    1H3,(H,20,21)(H,22,23)/q-
    1/t15-,16+/m0/s1;
    KJSNEFAXFLDDDR-JKSUJKDBSA-N    		 [B-](C(Cc1cccc2c1cccc2)NC(=O)C)(O)(O)OCC
    (C(=O)O)N; [B-]([C@@H](Cc1cccc2c1cccc2)N
    C(=O)C)(O)(O)OC[C@@H](C(=O)O)N; CC(=O)N[
    C@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N
    )C(O)=O; CC(=O)N[CH](Cc1cccc2ccccc12)[B-
    ](O)(O)OC[CH](N)C(O)=O; O=C(O)C(N)CO[B-]
    (O)(O)C(NC(=O)C)Cc2cccc1ccccc12    		 D-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
    40697
    SBE
    DB04369    		 1 C2 H5 B O3 InChI=1S/C2H5BO3/c4-3-5-1
    -2-6-3/h4H,1-2H2;
    ZBEDLGKSWBORBS-UHFFFAOYSA-N    		 OB1OCCO1; B1(OCCO1)O 1,3,2-DIOXABOROLAN-2-OL
    40698
    SBF    		 1 C32 H47 N3 O3 S InChI=1S/C32H47N3O3S/c1-3
    5(2)29-13-9-12-28-27(29)1
    1-10-14-30(28)39(37,38)34
    -16-8-6-4-3-5-7-15-33-31(
    36)23-32-20-24-17-25(21-3
    2)19-26(18-24)22-32/h9-14
    ,24-26,34H,3-8,15-23H2,1-
    2H3,(H,33,36)/t24-,25+,26
    -,32-;
    TVVCEXXSODKKQE-VGUGBWKQSA-N    		 O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCN
    C(=O)CC35CC4CC(CC(C3)C4)C5; CN(C)c1cccc2
    c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)CC34CC5CC
    (C3)CC(C5)C4; CN(C)c1cccc2c1cccc2[S](=O)
    (=O)NCCCCCCCCNC(=O)C[C]34C[CH]5[CH2]C([C
    H2][CH](C5)C3)C4    		 N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
    40699
    SBG
    ZINC000058638611    		 0 C4 H10 N O5 P InChI=1S/C4H10NO5P/c1-11(
    8,9)10-2-3(5)4(6)7/h3H,2,
    5H2,1H3,(H,6,7)(H,8,9)/t3
    -/m0/s1;
    GQKAGYTWOXMURY-VKHMYHEASA-N    		 C[P](O)(=O)OC[CH](N)C(O)=O; C[P](O)(=O)O
    C[C@H](N)C(O)=O; C[P@](=O)(O)OC[C@@H](C(
    =O)O)N; O=P(OCC(C(=O)O)N)(O)C; CP(=O)(O)
    OCC(C(=O)O)N    		 O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE
    40700
    SBH
    CHEMBL185586
    DB02480    		 4 C5 H13 Br O8 P2 InChI=1S/C5H13BrO8P2/c1-5
    (7,4-6)2-3-13-16(11,12)14
    -15(8,9)10/h7H,2-4H2,1H3,
    (H,11,12)(H2,8,9,10)/t5-/
    m0/s1;
    YKAYCWPQDPILSA-YFKPBYRVSA-N    		 C[C@@](O)(CBr)CCO[P@](O)(=O)O[P](O)(O)=O
    ; C[C@](CCO[P@@](=O)(O)OP(=O)(O)O)(CBr)O
    ; O=P(OP(=O)(OCCC(O)(C)CBr)O)(O)O; CC(CC
    OP(=O)(O)OP(=O)(O)O)(CBr)O; C[C](O)(CBr)
    CCO[P](O)(=O)O[P](O)(O)=O    		 (S)-4-BROMO-3-HYDROXY-3-METHYLBUTYL DIPHOSPHATE
    40701
    SBI
    CHEMBL266497
    DB02712
    ZINC000000002070    		 3 C11 H9 F N2 O3 InChI=1S/C11H9FN2O3/c12-6
    -1-2-8-7(5-6)11(3-4-17-8)
    9(15)13-10(16)14-11/h1-2,
    5H,3-4H2,(H2,13,14,15,16)
    /t11-/m0/s1;
    LXANPKRCLVQAOG-NSHDSACASA-N    		 Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1; Fc1ccc
    2OCC[C]3(NC(=O)NC3=O)c2c1; c1cc2c(cc1F)C
    3(CCO2)C(=O)NC(=O)N3; c1cc2c(cc1F)[C@@]3
    (CCO2)C(=O)NC(=O)N3; Fc3ccc2OCCC1(C(=O)N
    C(=O)N1)c2c3    		 SORBINIL
    40702
    SBJ    		 0 C31 H62 N O8 P InChI=1S/C31H62NO8P/c1-3-
    5-7-9-10-11-12-13-14-15-1
    6-17-18-20-22-24-31(34)40
    -29(28-39-41(35,36)38-26-
    25-32)27-37-30(33)23-21-1
    9-8-6-4-2/h29H,3-28,32H2,
    1-2H3,(H,35,36)/t29-/m0/s
    1;
    UXEZQBUDEBPDGU-LJAQVGFWSA-N    		 CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC
    CCCC)COP(=O)(O)OCCN; CCCCCCCCCCCCCCCCCC(
    =O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN
    ; CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC
    C)COP(=O)(O)OCCN; CCCCCCCCCCCCCCCCCC(=O)
    O[C@@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN    		 [(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate
    40703
    SBK
    CHEMBL1865925
    ZINC000000900723    		 2 C7 H4 Cl3 N O3 InChI=1S/C7H4Cl3NO3/c8-3-
    1-4(9)7(11-6(3)10)14-2-5(
    12)13/h1H,2H2,(H,12,13);
    REEQLXCGVXDJSQ-UHFFFAOYSA-N    		 c1c(c(nc(c1Cl)Cl)OCC(=O)O)Cl; OC(=O)COc1
    nc(Cl)c(Cl)cc1Cl    		 Triclopyr
    40704
    SBL
    DB03290
    ZINC000195788553    		 0 C17 H22 B N2 O6 InChI=1S/C17H22BN2O6/c1-1
    1(21)20-16(18(24,25)26-10
    -15(19)17(22)23)9-13-7-4-
    6-12-5-2-3-8-14(12)13/h2-
    8,15-16,24-25H,9-10,19H2,
    1H3,(H,20,21)(H,22,23)/q-
    1/t15-,16-/m0/s1;
    KJSNEFAXFLDDDR-HOTGVXAUSA-N    		 [B-]([C@H](Cc1cccc2c1cccc2)NC(=O)C)(O)(O
    )OC[C@@H](C(=O)O)N; [B-](C(Cc1cccc2c1ccc
    c2)NC(=O)C)(O)(O)OCC(C(=O)O)N; CC(=O)N[C
    @@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N
    )C(O)=O; CC(=O)N[CH](Cc1cccc2ccccc12)[B-
    ](O)(O)OC[CH](N)C(O)=O; O=C(O)C(N)CO[B-]
    (O)(O)C(NC(=O)C)Cc2cccc1ccccc12    		 L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
    40705
    SBM    		 4 C30 H61 N O8 P InChI=1S/C30H60NO8P/c1-6-
    8-10-12-14-15-17-18-20-22
    -29(32)36-26-28(27-38-40(
    34,35)37-25-24-31(3,4)5)3
    9-30(33)23-21-19-16-13-11
    -9-7-2/h28H,6-27H2,1-5H3/
    p+1/t28-/m0/s1;
    YCHNJZJVKCSKTN-NDEPHWFRSA-O    		 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)
    (C)C)OC(=O)CCCCCCCCC; CCCCCCCCCCCC(=O)OC
    [C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
    CCCCCCC; CCCCCCCCCCCC(=O)OC[CH](CO[P](O)
    (=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC; CCCC
    CCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCC[N+]
    (C)(C)C)OC(=O)CCCCCCCCC    		 2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
    40706
    SBN
    CHEMBL299001
    DB08528
    ZINC000000006471    		 1 C15 H14 N2 O2 S InChI=1S/C15H14N2O2S/c1-1
    0-6-11(2)8-12(7-10)20(18,
    19)15-5-3-4-14(17)13(15)9
    -16/h3-8H,17H2,1-2H3;
    SWGDXLAZBZDUBR-UHFFFAOYSA-N    		 Cc1cc(cc(c1)S(=O)(=O)c2cccc(c2C#N)N)C; C
    c1cc(C)cc(c1)[S](=O)(=O)c2cccc(N)c2C#N;
    N#Cc1c(cccc1N)S(=O)(=O)c2cc(cc(c2)C)C    		 2-AMINO-6-(3,5-DIMETHYLPHENYL)SULFONYLBENZONITRILE
    40707
    SBO
    DB02453    		 9 H3 O3 Sb InChI=1S/3H2O.Sb/h3*1H2;/
    q;;;+3/p-3;
    SZOADBKOANDULT-UHFFFAOYSA-K    		 O[Sb](O)O TRIHYDROXYANTIMONITE(III)
    40708
    SBP
    DB03129    		 1 C6 H15 B N3 O3 InChI=1S/C6H14BN3O3/c8-6(
    9)10-2-1-3-11-7-12-4-5-13
    -7/h1-5H2,(H4,8,9,10)/p+1;
    QHANCKHXGBJANE-UHFFFAOYSA-O    		 B1(OCCO1)OCCCNC(=[NH2+])N; NC(=[NH2+])NC
    CCOB1OCCO1; O(B1OCCO1)CCCNC(=[NH2+])\N    		 [3-(1,3,2-DIOXABOROLAN-2-YLOXY)PROPYL]GUANIDINE
    40709
    SBQ
    CHEMBL2058195
    ZINC000084713930    		 8 C20 H21 Cl O8 InChI=1S/C20H21ClO8/c1-27
    -19(26)12-4-2-3-10(7-12)1
    1-5-6-14(13(21)8-11)28-20
    -18(25)17(24)16(23)15(9-2
    2)29-20/h2-8,15-18,20,22-
    25H,9H2,1H3/t15-,16-,17+,
    18+,20+/m1/s1;
    PDLRSZVVAYSCAH-JGLNRKDHSA-N    		 COC(=O)c1cccc(c1)c2ccc(c(c2)Cl)O[C@@H]3[
    C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; COC
    (=O)c1cccc(c1)c2ccc(O[C@H]3O[C@H](CO)[C@
    @H](O)[C@H](O)[C@@H]3O)c(Cl)c2; COC(=O)c
    1cccc(c1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH
    ](O)[CH]3O)c(Cl)c2; COC(=O)c1cccc(c1)c2c
    cc(c(c2)Cl)OC3C(C(C(C(O3)CO)O)O)O    		 methyl 3-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]benzoate
    40710
    SBR
    DB02479
    ZINC000002547583    		 3 C19 H21 N3 O3 S InChI=1S/C19H21N3O3S/c1-1
    4(13-22-11-10-15-4-2-3-5-
    18(15)22)12-21-19(23)16-6
    -8-17(9-7-16)26(20,24)25/
    h2-11,14H,12-13H2,1H3,(H,
    21,23)(H2,20,24,25)/t14-/
    m1/s1;
    ZFWHOUCRVSOZJE-CQSZACIVSA-N    		 CC(CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc3c2
    cccc3; C[CH](CNC(=O)c1ccc(cc1)[S](N)(=O)
    =O)Cn2ccc3ccccc23; C[C@H](CNC(=O)c1ccc(c
    c1)[S](N)(=O)=O)Cn2ccc3ccccc23; O=S(=O)(
    N)c1ccc(cc1)C(=O)NCC(C)Cn3c2ccccc2cc3; C
    [C@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2ccc
    3c2cccc3    		 (R)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE
    40711
    SBS
    DB03950
    ZINC000003581175    		 1 C19 H21 N3 O3 S InChI=1S/C19H21N3O3S/c1-1
    4(13-22-11-10-15-4-2-3-5-
    18(15)22)12-21-19(23)16-6
    -8-17(9-7-16)26(20,24)25/
    h2-11,14H,12-13H2,1H3,(H,
    21,23)(H2,20,24,25)/t14-/
    m0/s1;
    ZFWHOUCRVSOZJE-AWEZNQCLSA-N    		 C[C@@H](CNC(=O)c1ccc(cc1)S(=O)(=O)N)Cn2c
    cc3c2cccc3; CC(CNC(=O)c1ccc(cc1)S(=O)(=O
    )N)Cn2ccc3c2cccc3; C[CH](CNC(=O)c1ccc(cc
    1)[S](N)(=O)=O)Cn2ccc3ccccc23; O=S(=O)(N
    )c1ccc(cc1)C(=O)NCC(C)Cn3c2ccccc2cc3; C[
    C@@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2c
    cc3ccccc23    		 (S)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)-4-SULFAMOYL-BENZAMIDE
    40712
    SBT
    ZINC000001850884    		 6 C4 H10 O InChI=1S/C4H10O/c1-3-4(2)
    5/h4-5H,3H2,1-2H3/t4-/m0/
    s1;
    BTANRVKWQNVYAZ-BYPYZUCNSA-N    		 CCC(C)O; CC[C@H](C)O; CC[CH](C)O; OC(C)C
    C    		 2-BUTANOL
    40713
    SBU
    CHEMBL134702
    DB03689    		 0 C4 H10 InChI=1/C4H10/c1-3-4-2/h3
    -4H2,1-2H3;
    IJDNQMDRQITEOD-UHFFFAOYAE    		 CCCC SEC-BUTYL GROUP
    40714
    SBV    		 1 C27 H49 N6 O12 P InChI=1S/C27H49N6O12P/c1-
    12-19(34)15(13(7-33-12)10
    -42-46(38,39)40)9-32-8-14
    -4-5-16(28)25(43-14)44-22
    -17(29)6-18(30)23(20(22)3
    5)45-26-21(36)24(31-3)27(
    2,37)11-41-26/h7,14,16-18
    ,20-26,31-32,34-37H,4-6,8
    -11,28-30H2,1-3H3,(H2,38,
    39,40)/t14-,16-,17+,18-,2
    0+,21-,22-,23+,24-,25-,26
    -,27+/m1/s1;
    RIDGEVUBNCTQEZ-LVJYRULHSA-N    		 CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@
    H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H]
    (CC[C@H]3N)CNCc4c(O)c(C)ncc4CO[P](O)(O)=
    O)[C@@H]2O; c4(CNCC3CCC(C(OC1C(CC(N)C(C1
    O)OC2C(O)C(NC)C(CO2)(C)O)N)O3)N)c(COP(O)
    (O)=O)cnc(c4O)C; Cc1c(c(c(cn1)COP(=O)(O)
    O)CNC[C@H]2CC[C@H]([C@H](O2)O[C@@H]3[C@H
    ](C[C@H]([C@@H]([C@H]3O)O[C@@H]4[C@@H]([
    C@H]([C@@](CO4)(C)O)NC)O)N)N)N)O; CN[CH]
    1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[C
    H](N)[CH](O[CH]3O[CH](CC[CH]3N)CNCc4c(O)
    c(C)ncc4CO[P](O)(O)=O)[CH]2O; Cc1c(c(c(c
    n1)COP(=O)(O)O)CNCC2CCC(C(O2)OC3C(CC(C(C
    3O)OC4C(C(C(CO4)(C)O)NC)O)N)N)N)O    		 (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-beta-L-threo-hexopyranoside;
    PLP-sisomicin
    40715
    SBW    		 3 C14 H14 N2 O4 S InChI=1S/C14H14N2O4S/c15-
    21(19,20)13-6-4-11(5-7-13
    )14(18)16-9-10-2-1-3-12(1
    7)8-10/h1-8,17H,9H2,(H,16
    ,18)(H2,15,19,20);
    JHOGRPZBQMWATN-UHFFFAOYSA-N    		 O=S(=O)(N)c2ccc(C(=O)NCc1cccc(O)c1)cc2;
    N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cccc(O)c2
    ; c1cc(cc(c1)O)CNC(=O)c2ccc(cc2)S(=O)(=O
    )N    		 N-(3-hydroxybenzyl)-4-sulfamoylbenzamide
    40716
    SBX
    CHEMBL1235853    		 1 C28 H41 N O4 InChI=1S/C28H41NO4/c1-4-2
    8(2,3)25(30)26(31)29-20-1
    2-11-17-23(29)27(32)33-24
    (22-15-9-6-10-16-22)19-18
    -21-13-7-5-8-14-21/h5,7-8
    ,13-14,22-24H,4,6,9-12,15
    -20H2,1-3H3/t23-,24?/m0/s
    1;
    PANCOFAQARSQHI-UXMRNZNESA-N    		 CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2c
    cccc2)C3CCCCC3; CCC(C)(C)C(=O)C(=O)N1CCC
    C[C@H]1C(=O)OC(CCc2ccccc2)C3CCCCC3; CCC(
    C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc
    2ccccc2)C3CCCCC3; CCC(C)(C)C(=O)C(=O)N1C
    CCC[C@H]1C(=O)O[C@H](CCc2ccccc2)C3CCCCC3
    ; O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(CCc1ccc
    cc1)C2CCCCC2)CCCC3    		 1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,3-DIMETHYL-1,2-DIOXYPENTYL)-2-PIPERIDINE CARBOXYLATE
    40717
    SBY
    CHEMBL1235854    		 6 C17 H37 N O3 S InChI=1S/C17H37NO3S/c1-4-
    5-6-7-8-9-10-11-12-13-15-
    18(2,3)16-14-17-22(19,20)
    21/h4-17H2,1-3H3;
    IZWSFJTYBVKZNK-UHFFFAOYSA-N    		 CCCCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
    ; [O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCCCC)C
    ; CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]    		 3-[DODECYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE
    40718
    SBZ
    DB04109    		 1 C10 H14 B N2 O3 InChI=1S/C10H13BN2O3/c12-
    10(13)9-3-1-8(2-4-9)7-16-
    11-14-5-6-15-11/h1-4H,5-7
    H2,(H3,12,13)/p+1;
    XCLFQXCQQHVLJQ-UHFFFAOYSA-O    		 O(B1OCCO1)Cc2ccc(C(=[NH2+])\N)cc2; NC(=[
    NH2+])c1ccc(COB2OCCO2)cc1; B1(OCCO1)OCc2
    ccc(cc2)C(=[NH2+])N    		 [4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE
    40719
    SC    		 3 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)[C@H]2C[C@H](O)[C@@H](C
    O[P](O)(O)=S)O2; O=C1N=C(N)C=CN1C2OC(C(O
    )C2)COP(=S)(O)O; NC1=NC(=O)N(C=C1)[CH]2C
    [CH](O)[CH](CO[P](O)(O)=S)O2; C1C(C(OC1N
    2C=CC(=NC2=O)N)COP(=S)(O)O)O; C1[C@@H]([
    C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=S)(O)O)
    O    		 2-DEOXY-CYTIDINE-5'-THIOPHOSPHORATE
    40720
    SC0
    CHEMBL494708
    DB08529
    ZINC000040955640    		 2 C17 H34 O6 P2 InChI=1S/C17H34O6P2/c1-3-
    5-7-9-11-13-15-17(24(18,1
    9)20,25(21,22)23)16-14-12
    -10-8-6-4-2/h11-14H,3-10,
    15-16H2,1-2H3,(H2,18,19,2
    0)(H2,21,22,23)/b13-11+,1
    4-12+;
    PFKBXXKNHWTTCS-PHEQNACWSA-N    		 CCCCC\C=C\CC(C\C=C\CCCCC)(P(=O)(O)O)P(=O
    )(O)O; O=P(O)(O)C(C/C=C/CCCCC)(C/C=C/CCC
    CC)P(=O)(O)O; CCCCCC=CCC(CC=CCCCCC)([P](
    O)(O)=O)[P](O)(O)=O; CCCCCC=CCC(CC=CCCCC
    C)(P(=O)(O)O)P(=O)(O)O; CCCCC\C=C\CC(C\C
    =C\CCCCC)([P](O)(O)=O)[P](O)(O)=O    		 (6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID)
    40721
    SC1
    CHEMBL1159978
    ZINC000026725016    		 1 C10 H16 O13 P2 InChI=1S/C10H16O13P2/c1-1
    0(9(14)15,24(16,17)18)22-
    5-2-4(8(12)13)3-6(7(5)11)
    23-25(19,20)21/h3,5-7,11H
    ,2H2,1H3,(H,12,13)(H,14,1
    5)(H2,16,17,18)(H2,19,20,
    21)/t5-,6-,7+,10+/m1/s1;
    HUOJJMMXOWLGJU-JQCUSGDOSA-N    		 CC(C(=O)O)(OC1CC(=CC(C1O)OP(=O)(O)O)C(=O
    )O)P(=O)(O)O; C[C](O[CH]1CC(=C[CH](O[P](
    O)(O)=O)[CH]1O)C(O)=O)(C(O)=O)[P](O)(O)=
    O; O=C(O)C(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O
    )O)(P(=O)(O)O)C; C[C@](C(=O)O)(O[C@@H]1C
    C(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O)P(=O
    )(O)O; C[C@@](O[C@@H]1CC(=C[C@@H](O[P](O
    )(O)=O)[C@H]1O)C(O)=O)(C(O)=O)[P](O)(O)=
    O    		 [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID
    40722
    SC2
    CHEMBL600
    DB06151
    ZINC000003589203    		 17 C5 H9 N O3 S InChI=1S/C5H9NO3S/c1-3(7)
    6-4(2-10)5(8)9/h4,10H,2H2
    ,1H3,(H,6,7)(H,8,9)/t4-/m
    0/s1;
    PWKSKIMOESPYIA-BYPYZUCNSA-N    		 CC(=O)NC(CS)C(=O)O; O=C(NC(C(=O)O)CS)C;
    CC(=O)N[C@@H](CS)C(=O)O; CC(=O)N[C@@H](C
    S)C(O)=O; CC(=O)N[CH](CS)C(O)=O    		 N-ACETYL-L-CYSTEINE;
    (2R)-2-acetamido-3-sulfanyl-propanoic acid
    40723
    SC3
    DB08530    		 9 C18 H23 N6 O2 InChI=1S/C18H22N6O2/c1-21
    -15-14(16(25)22(2)18(21)2
    6)24(12-13-6-4-3-5-7-13)1
    7(20-15)23-10-8-19-9-11-2
    3/h3-7,19H,8-12H2,1-2H3/p
    +1;
    QFSMMXJBEBXTJP-UHFFFAOYSA-O    		 CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(
    =O)N(C1=O)C; CN1C(=O)N(C)c2nc(N3CC[NH2+]
    CC3)n(Cc4ccccc4)c2C1=O; O=C2N(c1nc(n(c1C
    (=O)N2C)Cc3ccccc3)N4CC[NH2+]CC4)C    		 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE
    40724
    SC4
    CHEMBL1235858
    DB17736
    ZINC000001891911    		 3 C21 H17 Cl3 O3 InChI=1S/C21H17Cl3O3/c1-2
    5-16-9-10-20(19(24)11-16)
    26-12-14-5-7-15(8-6-14)13
    -27-21-17(22)3-2-4-18(21)
    23/h2-11H,12-13H2,1H3;
    XXMDDBVNWRWNCW-UHFFFAOYSA-N    		 COc1ccc(c(c1)Cl)OCc2ccc(cc2)COc3c(cccc3C
    l)Cl; Clc3cccc(Cl)c3OCc1ccc(cc1)COc2ccc(
    OC)cc2Cl; COc1ccc(OCc2ccc(COc3c(Cl)cccc3
    Cl)cc2)c(Cl)c1    		 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-PHENYL-OXYMETHYL]-BENZENE
    40725
    SC5
    DB04778
    ZINC000019331258    		 2 C18 H26 N4 O2 InChI=1S/C18H26N4O2/c1-13
    (15-5-3-2-4-6-15)21-18(20
    -12-17(23)24)22-16-9-7-14
    (11-19)8-10-16/h2-10,13,1
    7-18,20-24H,11-12,19H2,1H
    3/t13-,18-/m1/s1;
    LPSXGZAUAOMRNU-FZKQIMNGSA-N    		 CC(c1ccccc1)NC(NCC(O)O)Nc2ccc(cc2)CN; OC
    (O)CNC(Nc1ccc(cc1)CN)NC(c2ccccc2)C; C[C@
    @H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c2cccc
    c2; C[C@H](c1ccccc1)NC(NCC(O)O)Nc2ccc(cc
    2)CN; C[CH](N[CH](NCC(O)O)Nc1ccc(CN)cc1)
    c2ccccc2    		 2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1-PHENYLETHYL]AMINO}METHYL)AMINO]ETHANE-1,1-DIOL;
    SC45647
    40726
    SC6
    CHEMBL403195
    ZINC000014209296    		 2 C34 H39 F2 N3 O5 InChI=1S/C34H39F2N3O5/c1-
    21-11-23(16-24(12-21)34(4
    2)39-10-6-7-27(39)20-43-2
    )33(41)38-31(15-22-13-25(
    35)17-26(36)14-22)32(40)3
    0-18-29(19-37-30)44-28-8-
    4-3-5-9-28/h3-5,8-9,11-14
    ,16-17,27,29-32,37,40H,6-
    7,10,15,18-20H2,1-2H3,(H,
    38,41)/t27-,29-,30-,31+,3
    2-/m1/s1;
    KYHYNSQLYDXSNK-MXWGZHRFSA-N    		 COC[CH]1CCCN1C(=O)c2cc(C)cc(c2)C(=O)N[CH
    ](Cc3cc(F)cc(F)c3)[CH](O)[CH]4C[CH](CN4)
    Oc5ccccc5; COC[C@H]1CCCN1C(=O)c2cc(C)cc(
    c2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)
    [C@H]4C[C@H](CN4)Oc5ccccc5; O=C(N1CCCC1C
    OC)c2cc(cc(c2)C)C(=O)NC(Cc3cc(F)cc(F)c3)
    C(O)C5NCC(Oc4ccccc4)C5; Cc1cc(cc(c1)C(=O
    )N2CCCC2COC)C(=O)NC(Cc3cc(cc(c3)F)F)C(C4
    CC(CN4)Oc5ccccc5)O; Cc1cc(cc(c1)C(=O)N2C
    CC[C@@H]2COC)C(=O)N[C@@H](Cc3cc(cc(c3)F)
    F)[C@@H]([C@H]4C[C@H](CN4)Oc5ccccc5)O    		 N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE
    40727
    SC7
    CHEMBL257278
    ZINC000016052468    		 2 C31 H43 F2 N3 O4 InChI=1S/C31H43F2N3O4/c1-
    5-10-36(11-6-2)31(39)23-1
    3-20(4)12-22(17-23)30(38)
    35-28(16-21-14-24(32)18-2
    5(33)15-21)29(37)27-19-26
    (40-7-3)8-9-34-27/h12-15,
    17-18,26-29,34,37H,5-11,1
    6,19H2,1-4H3,(H,35,38)/t2
    6-,27+,28-,29+/m0/s1;
    JWYOKBPWLVCFKU-ICYKMPLBSA-N    		 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc
    2cc(cc(c2)F)F)[C@@H]([C@H]3C[C@H](CCN3)O
    CC)O)C; O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)
    NC(Cc2cc(F)cc(F)c2)C(O)C3NCCC(OCC)C3; CC
    CN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2c
    c(F)cc(F)c2)[CH](O)[CH]3C[CH](CCN3)OCC;
    CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(c
    c(c2)F)F)C(C3CC(CCN3)OCC)O)C; CCCN(CCC)C
    (=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc
    (F)c2)[C@H](O)[C@H]3C[C@H](CCN3)OCC    		 N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
    40728
    SC8
    CHEMBL403350
    DB08531
    ZINC000028957172    		 1 C18 H13 Cl2 N5 InChI=1S/C18H13Cl2N5/c19-
    14-3-1-2-13(18(14)20)15-1
    0-17(25-16(24-15)6-9-23-2
    5)22-11-12-4-7-21-8-5-12/
    h1-10,22H,11H2;
    CVYWYUAQFJMLEO-UHFFFAOYSA-N    		 Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4nccc4n2;
    c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)ccn3)NCc4
    ccncc4; Clc4cccc(c2nc1ccnn1c(c2)NCc3ccnc
    c3)c4Cl    		 5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
    40729
    SC9
    DB08532
    ZINC000033295983    		 1 C18 H14 F N5 InChI=1S/C18H14FN5/c19-15
    -6-2-1-5-14(15)16-12-24-9
    -8-21-18(24)17(23-16)22-1
    1-13-4-3-7-20-10-13/h1-10
    ,12H,11H2,(H,22,23);
    WCNPGRRMPFCHEO-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cn3ccnc3c(n2)NCc4cccnc4)F;
    Fc1ccccc1c2cn3ccnc3c(NCc4cccnc4)n2; Fc4c
    cccc4c1nc(c2nccn2c1)NCc3cccnc3    		 6-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
    40730
    SCA
    DB03699
    ZINC000008551116    		 72 C25 H40 N7 O19 P3 S InChI=1S/C25H40N7O19P3S/c
    1-25(2,20(38)23(39)28-6-5
    -14(33)27-7-8-55-16(36)4-
    3-15(34)35)10-48-54(45,46
    )51-53(43,44)47-9-13-19(5
    0-52(40,41)42)18(37)24(49
    -13)32-12-31-17-21(26)29-
    11-30-22(17)32/h11-13,18-
    20,24,37-38H,3-10H2,1-2H3
    ,(H,27,33)(H,28,39)(H,34,
    35)(H,43,44)(H,45,46)(H2,
    26,29,30)(H2,40,41,42)/t1
    3-,18-,19-,20+,24-/m1/s1;
    VNOYUJKHFWYWIR-ITIYDSSPSA-N    		 O=C(O)CCC(=O)SCCNC(=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; 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)CCC(=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)n
    2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NC
    CSC(=O)CCC(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
    )NCCSC(=O)CCC(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)NCCSC(=O)CCC(=O)O)O    		 SUCCINYL-COENZYME A
    40731
    SCB
    ZINC000008400586    		 2 C24 H19 Cl N2 O5 S InChI=1S/C24H19ClN2O5S/c1
    -31-12-11-27-22(28)21(33-
    24(27)26-16-5-3-2-4-6-16)
    14-17-8-10-20(32-17)15-7-
    9-19(25)18(13-15)23(29)30
    /h2-10,13-14H,11-12H2,1H3
    ,(H,29,30)/b21-14+,26-24-;
    BLYOIVXXTIAFFL-QPVYCHHJSA-N    		 COCCN1C(=O)C(SC1=Nc2ccccc2)=Cc3oc(cc3)c4
    ccc(Cl)c(c4)C(O)=O; COCCN1C(=O)\C(SC1=Nc
    2ccccc2)=C/c3oc(cc3)c4ccc(Cl)c(c4)C(O)=O
    ; COCCN1C(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(=
    O)O)Cl)SC1=Nc4ccccc4; Clc1ccc(cc1C(=O)O)
    c2oc(cc2)/C=C4/S/C(=N\c3ccccc3)N(C4=O)CC
    OC    		 2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PHENYLIMINO)-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-FURYL)BENZOIC ACID
    40732
    SCC    		 0 C2 H6 S InChI=1S/C2H6S/c1-2-3/h3H
    ,2H2,1H3;
    DNJIEGIFACGWOD-UHFFFAOYSA-N    		 SCC; CCS THIOETHYL GROUP
    40733
    SCD
    ZINC000195757936    		 2 C26 H42 N7 O19 P3 InChI=1S/C26H42N7O19P3/c1
    -26(2,21(39)24(40)29-9-7-
    16(35)28-8-3-4-14(34)5-6-
    17(36)37)11-49-55(46,47)5
    2-54(44,45)48-10-15-20(51
    -53(41,42)43)19(38)25(50-
    15)33-13-32-18-22(27)30-1
    2-31-23(18)33/h12-13,15,1
    9-21,25,38-39H,3-11H2,1-2
    H3,(H,28,35)(H,29,40)(H,3
    6,37)(H,44,45)(H,46,47)(H
    2,27,30,31)(H2,41,42,43)/
    t15-,19-,20-,21+,25-/m1/s
    1;
    WPCFLGXXWJIJOV-ZMHDXICWSA-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)NCCCC(=O)
    CCC(=O)O)O; CC(C)(CO[P](O)(=O)O[P](O)(=O
    )OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n
    2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCC
    C(=O)CCC(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)
    NCCC(=O)NCCCC(=O)CCC(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)NCCCC(=O)CCC
    (=O)O)O; O=C(O)CCC(=O)CCCNC(=O)CCNC(=O)C
    (O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cn
    c1c(ncnc12)N)C(O)C3OP(=O)(O)O    		 SUCCINYL(CARBADETHIA)-COENZYME A
    40734
    SCE
    DB08533
    ZINC000003820150    		 1 C13 H13 N5 InChI=1S/C13H13N5/c1-10-8
    -17-13-12(15-6-7-18(10)13
    )16-9-11-2-4-14-5-3-11/h2
    -8H,9H2,1H3,(H,15,16);
    LXRVAGIYXNQOKP-UHFFFAOYSA-N    		 n1cc(n2ccnc(c12)NCc3ccncc3)C; Cc1cnc2n1c
    cnc2NCc3ccncc3    		 3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
    40735
    SCF
    DB08534    		 1 C18 H14 F N5 InChI=1S/C18H14FN5/c19-15
    -4-2-1-3-14(15)16-11-18(2
    4-17(23-16)7-10-22-24)21-
    12-13-5-8-20-9-6-13/h1-11
    ,21H,12H2;
    ZAIYYXVHGBMLEC-UHFFFAOYSA-N    		 Fc4ccccc4c2nc1ccnn1c(c2)NCc3ccncc3; Fc1c
    cccc1c2cc(NCc3ccncc3)n4nccc4n2; c1ccc(c(
    c1)c2cc(n3c(n2)ccn3)NCc4ccncc4)F    		 5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
    40736
    SCG
    CHEMBL1235867
    ZINC000004095728    		 4 C17 H24 O10 InChI=1S/C17H24O10/c1-3-8
    -9(4-5-18)10(15(23)24-2)7
    -25-16(8)27-17-14(22)13(2
    1)12(20)11(6-19)26-17/h3,
    5,7-9,11-14,16-17,19-22H,
    1,4,6H2,2H3/t8-,9+,11-,12
    -,13+,14-,16+,17+/m1/s1;
    CSKKDSFETGLMSB-NRZPKYKESA-N    		 COC(=O)C1=CO[CH](O[CH]2O[CH](CO)[CH](O)[
    CH](O)[CH]2O)[CH](C=C)[CH]1CC=O; COC(=O)
    C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O
    )O; COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO
    )[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@
    H]1CC=O; O=CCC2C(C(=O)OC)=COC(OC1OC(C(O)
    C(O)C1O)CO)C2\C=C; COC(=O)C1=CO[C@H]([C@
    @H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H](
    [C@@H]([C@H](O2)CO)O)O)O    		 Secologanin;
    METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
    40737
    SCH
    DB02361    		 0 C4 H9 N O2 S2 InChI=1S/C4H9NO2S2/c1-8-9
    -2-3(5)4(6)7/h3H,2,5H2,1H
    3,(H,6,7)/t3-/m0/s1;
    PYFNLWPQPNXHCS-VKHMYHEASA-N    		 CSSC[C@@H](C(=O)O)N; CSSC[CH](N)C(O)=O;
    CSSC[C@H](N)C(O)=O; CSSCC(C(=O)O)N; O=C(
    O)C(N)CSSC    		 S-METHYL-THIO-CYSTEINE
    40738
    SCI
    CHEMBL93247
    DB03953
    ZINC000003873047    		 2 C6 H13 N3 O2 S InChI=1S/C6H13N3O2S/c7-4(
    5(10)11)2-1-3-9-6(8)12/h4
    H,1-3,7H2,(H,10,11)(H3,8,
    9,12)/t4-/m0/s1;
    BKGWACHYAMTLAF-BYPYZUCNSA-N    		 N[CH](CCCN=C(N)S)C(O)=O; C(CC(C(=O)O)N)C
    N=C(N)S; C(C[C@@H](C(=O)O)N)C/N=C(/N)\S;
    O=C(O)C(N)CCC/N=C(\S)N; N[C@@H](CCCN=C(
    N)S)C(O)=O    		 L-THIOCITRULLINE
    40739
    SCJ
    CHEMBL249530
    DB08535
    ZINC000028958699    		 1 C18 H14 Br N5 InChI=1S/C18H14BrN5/c19-1
    5-12-22-24-17(21-11-13-5-
    4-8-20-10-13)9-16(23-18(1
    5)24)14-6-2-1-3-7-14/h1-1
    0,12,21H,11H2;
    SMIZFGZXFDGISG-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4cccnc
    4; Brc1cnn2c(cc(nc12)c3ccccc3)NCc4cccnc4
    ; Brc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4    		 3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
    40740
    SCK
    CHEMBL703
    DB00202
    ZINC000001530820    		 10 C14 H30 N2 O4 InChI=1S/C14H30N2O4/c1-15
    (2,3)9-11-19-13(17)7-8-14
    (18)20-12-10-16(4,5)6/h7-
    12H2,1-6H3/q+2;
    AXOIZCJOOAYSMI-UHFFFAOYSA-N    		 O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C
    ; C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C
    )C    		 2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM);
    SUCCINYLDICHOLINE
    40741
    SCL
    DB03667
    ZINC000002046853    		 1 C9 H9 N O4 InChI=1S/C9H9NO4/c1-6(11)
    14-10-9(13)7-4-2-3-5-8(7)
    12/h2-5,12H,1H3,(H,10,13);
    PCFWLDHLJWUGSU-UHFFFAOYSA-N    		 CC(=O)ONC(=O)c1ccccc1O; O=C(c1ccccc1O)NO
    C(=O)C    		 ACETIC ACID SALICYLOYL-AMINO-ESTER
    40742
    SCM
    CHEMBL1167
    DB00919
    ZINC000053006806    		 8 C14 H24 N2 O7 InChI=1S/C14H24N2O7/c1-5-
    4-6(17)14(20)13(21-5)22-1
    2-10(19)7(15-2)9(18)8(16-
    3)11(12)23-14/h5,7-13,15-
    16,18-20H,4H2,1-3H3/t5-,7
    -,8+,9+,10+,11-,12-,13+,1
    4+/m1/s1;
    UNFWWIHTNXNPBV-WXKVUWSESA-N    		 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O
    )[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O;
    CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC
    )O)O; C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@
    @H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)
    NC)O)NC)O)O; CN[CH]1[CH](O)[CH](NC)[CH]2
    O[C]3(O)[CH](O[CH](C)CC3=O)O[CH]2[CH]1O;
    O=C1C2(OC3C(NC)C(O)C(NC)C(O)C3OC2OC(C1)
    C)O    		 SPECTINOMYCIN;
    ACTINOSPECTACIN;
    ESPECTINOMICINA;
    CHX-3101
    40743
    SCN    		 65 C N S InChI=1S/CHNS/c2-1-3/h3H/
    p-1;
    ZMZDMBWJUHKJPS-UHFFFAOYSA-M    		 C(#N)[S-]; [S-]C#N THIOCYANATE ION
    40744
    SCO
    DB03905
    ZINC000195757410    		 1 C25 H41 N8 O19 P3 InChI=1S/C25H41N8O19P3/c1
    -25(2,20(39)23(40)29-6-5-
    15(35)28-8-7-27-14(34)3-4
    -16(36)37)10-49-55(46,47)
    52-54(44,45)48-9-13-19(51
    -53(41,42)43)18(38)24(50-
    13)33-12-32-17-21(26)30-1
    1-31-22(17)33/h11-13,18-2
    0,24,38-39H,3-10H2,1-2H3,
    (H,27,34)(H,28,35)(H,29,4
    0)(H,36,37)(H,44,45)(H,46
    ,47)(H2,26,30,31)(H2,41,4
    2,43)/t13-,18-,19-,20+,24
    -/m1/s1;
    WZEXTLJNSXEEHK-ITIYDSSPSA-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)NCCNC(=O)C
    CC(=O)O)O; O=C(O)CCC(=O)NCCNC(=O)CCNC(=O
    )C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2
    cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O; CC(C)(C
    OP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2n
    cnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(
    =O)CCC(=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
    )NCCC(=O)NCCNC(=O)CCC(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)NCCNC(=O)CCC(O)=O    		 SUCCINAMIDE-COA
    40745
    SCP
    DB02038    		 0 C11 H16 N3 O7 P InChI=1/C11H16N3O7P/c1-6-
    10(15)8(3-13-9-5-20-14-11
    (9)16)7(2-12-6)4-21-22(17
    ,18)19/h2,9,13,15H,3-5H2,
    1H3,(H,14,16)(H2,17,18,19
    )/t9-/m1/s1/f/h14,17-18H;
    NNRZSZJOQKAGTO-LUCJAKDJDF    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CONC2=O)O;
    Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H]2CONC2=O)
    c1O; Cc1ncc(CO[P](O)(O)=O)c(CN[CH]2CONC2
    =O)c1O; O=C2NOCC2NCc1c(cnc(c1O)C)COP(=O)
    (O)O    		 [3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE;
    PYRIDOXYL-N,O-CYCLOSERYLAMIDE-5-MONOPHOSPHATE
    40746
    SCQ
    DB08536
    ZINC000024930139    		 1 C18 H14 Br N5 InChI=1S/C18H14BrN5/c19-1
    6-11-23-24-17(16)6-15(14-
    4-2-1-3-5-14)7-18(24)22-1
    0-13-8-20-12-21-9-13/h1-9
    ,11-12,22H,10H2;
    IBUPHWYGVDAASU-UHFFFAOYSA-N    		 Brc1cnn2c1cc(cc2NCc3cncnc3)c4ccccc4; c1c
    cc(cc1)c2cc3c(cnn3c(c2)NCc4cncnc4)Br; Br
    c1cnn2c(NCc3cncnc3)cc(cc12)c4ccccc4    		 3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine
    40747
    SCR
    CHEMBL1235872
    DB01901    		 0 C12 H22 O35 S8 InChI=1S/C12H22O35S8/c13-
    48(14,15)37-1-4-6(43-51(2
    2,23)24)8(45-53(28,29)30)
    9(46-54(31,32)33)11(40-4)
    42-12(3-39-50(19,20)21)10
    (47-55(34,35)36)7(44-52(2
    5,26)27)5(41-12)2-38-49(1
    6,17)18/h4-11H,1-3H2,(H,1
    3,14,15)(H,16,17,18)(H,19
    ,20,21)(H,22,23,24)(H,25,
    26,27)(H,28,29,30)(H,31,3
    2,33)(H,34,35,36)/t4-,5-,
    6-,7-,8+,9-,10+,11-,12+/m
    1/s1;
    WEPNHBQBLCNOBB-UGDNZRGBSA-N    		 C(C1C(C(C(C(O1)OC2(C(C(C(O2)COS(=O)(=O)O
    )OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS
    (=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)
    (=O)O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H]
    (O1)O[C@]2([C@H]([C@@H]([C@H](O2)COS(=O)
    (=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O
    )O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O
    S(=O)(=O)O; O=S(=O)(O)OC1C(OC(COS(=O)(=O
    )O)C(OS(=O)(=O)O)C1OS(=O)(=O)O)OC2(OC(C(
    OS(=O)(=O)O)C2OS(=O)(=O)O)COS(=O)(=O)O)C
    OS(=O)(=O)O; O[S](=O)(=O)OC[C@H]1O[C@H](
    O[C@]2(CO[S](O)(=O)=O)O[C@H](CO[S](O)(=O
    )=O)[C@@H](O[S](O)(=O)=O)[C@@H]2O[S](O)(
    =O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)
    (=O)=O)[C@@H]1O[S](O)(=O)=O; O[S](=O)(=O
    )OC[CH]1O[CH](O[C]2(CO[S](O)(=O)=O)O[CH]
    (CO[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]2
    O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[
    S](O)(=O)=O)[CH]1O[S](O)(=O)=O    		 SUCROSE OCTASULFATE
    40748
    SCS    		 0 C5 H11 N O2 S2 InChI=1S/C5H11NO2S2/c1-2-
    9-10-3-4(6)5(7)8/h4H,2-3,
    6H2,1H3,(H,7,8)/t4-/m0/s1;
    YIMFYOCZTDBZJL-BYPYZUCNSA-N    		 CCSSCC(C(=O)O)N; CCSSC[C@@H](C(=O)O)N; C
    CSSC[C@H](N)C(O)=O; O=C(O)C(N)CSSCC; CCS
    SC[CH](N)C(O)=O    		 3-(ethyldisulfanyl)-L-alanine
    40749
    SCT
    DB02921
    ZINC000003802232    		 2 C12 H16 N2 O4 InChI=1S/C12H16N2O4/c1-6-
    4-14(11(18)13-10(6)17)12-
    2-8(12)7(5-15)9(16)3-12/h
    4,7-9,15-16H,2-3,5H2,1H3,
    (H,13,17,18)/t7-,8-,9-,12
    -/m0/s1;
    XRMLXZVSFIBRRJ-PEFMBERDSA-N    		 CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C
    @H](C3)O)CO; CC1=CN(C(=O)NC1=O)[C@@]23C[
    C@H](O)[C@@H](CO)[C@@H]2C3; CC1=CN(C(=O)
    NC1=O)C23CC2C(C(C3)O)CO; O=C1C(=CN(C(=O)
    N1)C32C(C(CO)C(O)C2)C3)C; CC1=CN(C(=O)NC
    1=O)[C]23C[CH](O)[CH](CO)[CH]2C3    		 (SOUTH)-METHANOCARBA-THYMIDINE
    40750
    SCU
    ZINC000038788902    		 2 C9 H18 N O3 InChI=1S/C9H18NO3/c1-10(2
    ,3)6-8-13-9(12)5-4-7-11/h
    7H,4-6,8H2,1-3H3/q+1;
    RIRQNBQBGSVENV-UHFFFAOYSA-N    		 O=CCCC(=O)OCC[N+](C)(C)C; C[N+](C)(C)CCO
    C(=O)CCC=O    		 N,N,N-TRIMETHYL-2-[(4-OXOBUTANOYL)OXY]ETHANAMINIUM;
    SUCCINYLMONOCHOLINE
    40751
    SCV
    ZINC000015574721    		 3 C14 H22 N2 O8 S InChI=1S/C14H22N2O8S/c1-6
    (2)10(12(20)21)24-13(22)9
    (14(23)25)16-8(17)5-3-4-7
    (15)11(18)19/h6-7,9-10H,3
    -5,15H2,1-2H3,(H,16,17)(H
    ,18,19)(H,20,21)(H,23,25)
    /t7-,9+,10+/m0/s1;
    INECXHJFYVKZHW-FXBDTBDDSA-N    		 O=C(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)
    N)C(=O)S; CC(C)C(C(=O)O)OC(=O)C(C(=O)S)N
    C(=O)CCCC(C(=O)O)N; CC(C)[C@H](C(=O)O)OC
    (=O)[C@H](C(=O)S)NC(=O)CCC[C@@H](C(=O)O)
    N; CC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@
    H](N)C(O)=O)C(S)=O)C(O)=O; CC(C)[CH](OC(
    =O)[CH](NC(=O)CCC[CH](N)C(O)=O)C(S)=O)C(
    O)=O    		 N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE;
    L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE
    40752
    SCW
    DB08537
    ZINC000003820146    		 1 C18 H14 Br N5 InChI=1S/C18H14BrN5/c19-1
    7-10-23-18-16(22-9-13-7-2
    0-12-21-8-13)6-15(11-24(1
    7)18)14-4-2-1-3-5-14/h1-8
    ,10-12,22H,9H2;
    LZLKFNBMXXLTLX-UHFFFAOYSA-N    		 Brc1cnc2c(cc(cn12)c3ccccc3)NCc4cncnc4; B
    rc1cnc2n1cc(cc2NCc3cncnc3)c4ccccc4; c1cc
    c(cc1)c2cc(c3ncc(n3c2)Br)NCc4cncnc4    		 3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine
    40753
    SCX
    DB08538
    ZINC000033295984    		 1 C19 H17 F2 N7 InChI=1S/C19H17F2N7/c1-2-
    12-10-26-28-16(23-7-11-8-
    24-19(22)25-9-11)6-15(27-
    18(12)28)17-13(20)4-3-5-1
    4(17)21/h3-6,8-10,23H,2,7
    H2,1H3,(H2,22,24,25);
    HQPVGVSQPQVZLD-UHFFFAOYSA-N    		 Fc4cccc(F)c4c1nc3c(cnn3c(c1)NCc2cnc(nc2)
    N)CC; CCc1cnn2c(NCc3cnc(N)nc3)cc(nc12)c4
    c(F)cccc4F; CCc1cnn2c1nc(cc2NCc3cnc(nc3)
    N)c4c(cccc4F)F    		 N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine
    40754
    SCY
    DB02039    		 0 C5 H9 N O3 S InChI=1S/C5H9NO3S/c1-3(7)
    10-2-4(6)5(8)9/h4H,2,6H2,
    1H3,(H,8,9)/t4-/m0/s1;
    XCIRMLHOFVDUDP-BYPYZUCNSA-N    		 CC(=O)SC[C@H](N)C(O)=O; O=C(O)C(N)CSC(=O
    )C; CC(=O)SC[CH](N)C(O)=O; CC(=O)SCC(C(=
    O)O)N; CC(=O)SC[C@@H](C(=O)O)N    		 S-ACETYL-CYSTEINE
    40755
    SCZ
    CHEMBL249736
    DB08539
    ZINC000028958727    		 1 C21 H19 N5 InChI=1S/C21H19N5/c1-2-6-
    17(7-3-1)19-11-20(23-13-1
    5-5-4-10-22-12-15)26-21(2
    5-19)18(14-24-26)16-8-9-1
    6/h1-7,10-12,14,16,23H,8-
    9,13H2;
    CCDIUVLNHCGSMH-UHFFFAOYSA-N    		 c1ccc(cc1)c2cc(n3c(n2)c(cn3)C4CC4)NCc5cc
    cnc5; C1CC1c2cnn3c(NCc4cccnc4)cc(nc23)c5
    ccccc5; n1c(cc(n2ncc(c12)C3CC3)NCc4cccnc
    4)c5ccccc5    		 3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
    40756
    SD0    		 0 C13 H20 B N2 O6 InChI=1S/C13H20BN2O6/c15-
    11(12(18)19)5-9-1-3-10(4-
    2-9)14(20)21-7-13(16,6-17
    )8-22-14/h1-4,11,17,20H,5
    -8,15-16H2,(H,18,19)/q-1/
    t11-,13-,14+/m0/s1;
    ODSWUTOGRMJOFF-FPMFFAJLSA-N    		 [B-]1(OCC(CO1)(CO)N)(c2ccc(cc2)C[C@@H](C
    (=O)O)N)O; [B-]1(OCC(CO1)(CO)N)(c2ccc(cc
    2)CC(C(=O)O)N)O; N[CH](Cc1ccc(cc1)[B-]2(
    O)OCC(N)(CO)CO2)C(O)=O; N[C@@H](Cc1ccc(c
    c1)[B-]2(O)OCC(N)(CO)CO2)C(O)=O    		 (S)-5-amino-2-(4-(2-amino-2-carboxyethyl)phenyl)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborinan-2-uide;
    (2~{S})-2-azanyl-3-[4-[5-azanyl-5-(hydroxymethyl)-2-$l^{3}-oxidanyl-1,3,2$l^{4}-dioxaborinan-2-yl]phenyl]propanal
    40757
    SD1
    CHEMBL562990
    ZINC000036487671    		 1 C27 H31 N3 O5 InChI=1S/C27H31N3O5/c1-15
    -9-19-21(13-27(2,3)14-22(
    19)31)30(15)17-7-8-18(26(
    28)32)20(12-17)29-16-10-2
    3(33-4)25(35-6)24(11-16)3
    4-5/h7-12,29H,13-14H2,1-6
    H3,(H2,28,32);
    ONWOLFRMYZHLEQ-UHFFFAOYSA-N    		 Cc1cc2c(n1c3ccc(c(c3)Nc4cc(c(c(c4)OC)OC)
    OC)C(=O)N)CC(CC2=O)(C)C; COc1cc(Nc2cc(cc
    c2C(N)=O)n3c(C)cc4C(=O)CC(C)(C)Cc34)cc(O
    C)c1OC; O=C(N)c2ccc(cc2Nc1cc(OC)c(OC)c(O
    C)c1)n4c(cc3C(=O)CC(Cc34)(C)C)C    		 2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
    40758
    SD2
    DB01883
    ZINC000033821516    		 2 C21 H30 N4 O5 S2 InChI=1S/C21H30N4O5S2/c1-
    32-10-8-15(19(22)28)24-20
    (29)17-3-2-9-25(17)21(30)
    16(23-18(27)12-31)11-13-4
    -6-14(26)7-5-13/h4-7,15-1
    7,26,31H,2-3,8-12H2,1H3,(
    H2,22,28)(H,23,27)(H,24,2
    9)/t15-,16-,17-/m0/s1;
    LNLWXWOYQHAKTD-ULQDDVLXSA-N    		 CSCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O
    )[C@H](Cc2ccc(cc2)O)NC(=O)CS; CSCCC(C(=O
    )N)NC(=O)C1CCCN1C(=O)C(Cc2ccc(cc2)O)NC(=
    O)CS; O=C(NC(C(=O)N)CCSC)C2N(C(=O)C(NC(=
    O)CS)Cc1ccc(O)cc1)CCC2; CSCC[CH](NC(=O)[
    CH]1CCCN1C(=O)[CH](Cc2ccc(O)cc2)NC(=O)CS
    )C(N)=O; CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=
    O)[C@H](Cc2ccc(O)cc2)NC(=O)CS)C(N)=O    		 N-(SULFANYLACETYL)TYROSYLPROLYLMETHIONINAMIDE
    40759
    SD3
    CHEMBL413963
    ZINC000002010556    		 0 C4 H8 N2 O4 InChI=1S/C4H8N2O4/c5-2(4(
    8)9)1-3(7)6-10/h2,10H,1,5
    H2,(H,6,7)(H,8,9)/t2-/m1/
    s1;
    ZBYVTTSIVDYQSO-UWTATZPHSA-N    		 C([C@H](C(=O)O)N)C(=O)NO; N[CH](CC(=O)NO
    )C(O)=O; C(C(C(=O)O)N)C(=O)NO; N[C@H](CC
    (=O)NO)C(O)=O    		 N-hydroxy-D-asparagine
    40760
    SD4
    CHEMBL63902
    ZINC000002545150    		 2 C4 H8 N2 O4 InChI=1S/C4H8N2O4/c5-2(4(
    8)9)1-3(7)6-10/h2,10H,1,5
    H2,(H,6,7)(H,8,9)/t2-/m0/
    s1;
    ZBYVTTSIVDYQSO-REOHCLBHSA-N    		 N[CH](CC(=O)NO)C(O)=O; N[C@@H](CC(=O)NO)
    C(O)=O; C(C(C(=O)O)N)C(=O)NO; C([C@@H](C
    (=O)O)N)C(=O)NO    		 N-hydroxy-L-asparagine
    40761
    SD5
    CHEMBL2017974
    DB11666
    ZINC000043154039    		 3 C18 H21 F3 N6 O2 InChI=1S/C18H21F3N6O2/c19
    -18(20,21)13-9-15(22)23-1
    1-12(13)14-10-16(26-1-5-2
    8-6-2-26)25-17(24-14)27-3
    -7-29-8-4-27/h9-11H,1-8H2
    ,(H2,22,23);
    CWHUFRVAEUJCEF-UHFFFAOYSA-N    		 c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCOCC4
    )C(F)(F)F; Nc1cc(c(cn1)c2cc(nc(n2)N3CCOC
    C3)N4CCOCC4)C(F)(F)F; FC(F)(F)c1cc(ncc1c
    3nc(nc(N2CCOCC2)c3)N4CCOCC4)N    		 5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
    40762
    SD6    		 1 C25 H44 N3 O8 S InChI=1S/C25H43N3O8S/c1-1
    5(2)10-20(28-25(32)36-14-
    19-12-18(19)11-16-6-4-3-5
    -7-16)23(30)27-21(24(31)3
    7(33,34)35)13-17-8-9-26-2
    2(17)29/h15-21,24,31H,3-1
    4H2,1-2H3,(H4-,26,27,28,2
    9,30,32,33,34,35)/p+1/t17
    -,18+,19-,20-,21-,24+/m0/
    s1;
    PBWNADCYPGWHEB-UEYTUVLBSA-O    		 CC(C)C[CH](NC(=O)OC[CH]1C[CH]1CC2CCCCC2)
    C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(
    O)=O; CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1
    CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[
    C@H](O)[S+](O)(O)=O; CC(C)CC(C(=O)NC(CC1
    CCNC1=O)C(O)[S+](=O)(O)O)NC(=O)OCC2CC2CC
    3CCCCC3; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@
    H]1CCNC1=O)[C@H](O)[S+](=O)(O)O)NC(=O)OC
    [C@@H]2C[C@H]2CC3CCCCC3    		 [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
    40763
    SD7    		 1 C14 H19 N3 O S InChI=1S/C14H19N3OS/c1-8(
    7-15)5-9-3-4-11(18-2)13-1
    0(9)6-12(19-13)14(16)17/h
    3-4,6,8H,5,7,15H2,1-2H3,(
    H3,16,17)/t8-/m0/s1;
    HWNLBEKYMLWJTF-QMMMGPOBSA-N    		 COc1ccc(C[CH](C)CN)c2cc(sc12)C(N)=N; CC(
    Cc1ccc(c2c1cc(s2)C(=N)N)OC)CN; [H]/N=C(\
    c1cc2c(ccc(c2s1)OC)C[C@H](C)CN)/N; COc1c
    cc(C[C@H](C)CN)c2cc(sc12)C(N)=N    		 4-[(2~{S})-3-azanyl-2-methyl-propyl]-7-methoxy-1-benzothiophene-2-carboximidamide
    40764
    SD8
    DB08540
    ZINC000003874949    		 1 C18 H20 N4 O2 S2 InChI=1S/C18H20N4O2S2/c1-
    2-24-17(23)14-11-26-18(20
    -14)22-9-7-21(8-10-22)16-
    12-25-15-6-4-3-5-13(15)19
    -16/h3-6,11H,2,7-10,12H2,
    1H3;
    AQJQFCRTSWIUCY-UHFFFAOYSA-N    		 O=C(OCC)c1nc(sc1)N4CCN(C2=Nc3c(SC2)cccc3
    )CC4; CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4c
    cccc4SC3    		 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER;
    SDZ 880-061
    40765
    SD9
    CHEMBL30
    DB00501
    ZINC000018115268    		 2 C10 H16 N6 S InChI=1S/C10H16N6S/c1-8-9
    (16-7-15-8)5-17-4-3-13-10
    (12-2)14-6-11/h7H,3-5H2,1
    -2H3,(H,15,16)(H2,12,13,1
    4);
    AQIXAKUUQRKLND-UHFFFAOYSA-N    		 CNC(NCCSCc1nc[nH]c1C)=NC#N; Cc1c(nc[nH]1
    )CSCCN/C(=N\C#N)/NC; Cc1c(nc[nH]1)CSCCNC
    (=NC#N)NC    		 Cimetidine;
    2-cyano-1-methyl-3-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
    40766
    SDA
    CHEMBL70020
    ZINC000001255236    		 1 C6 H6 Cl2 N2 O2 S InChI=1S/C6H6Cl2N2O2S/c7-
    4-1-3(13(10,11)12)2-5(8)6
    (4)9/h1-2H,9H2,(H2,10,11,
    12);
    DVZMRTJKNJKEGV-UHFFFAOYSA-N    		 c1c(cc(c(c1Cl)N)Cl)S(=O)(=O)N; Nc1c(Cl)c
    c(cc1Cl)[S](N)(=O)=O; Clc1cc(cc(Cl)c1N)S
    (=O)(=O)N    		 4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE
    40767
    SDB    		 0 C7 H13 N3 O3 InChI=1S/C7H13N3O3/c8-4(3
    -11)6-9-2-1-5(10-6)7(12)1
    3/h4-5,11H,1-3,8H2,(H,9,1
    0)(H,12,13)/t4-,5+/m1/s1;
    VUUJBNDKGSHBPM-UHNVWZDZSA-N    		 N[CH](CO)C1=NCC[CH](N1)C(O)=O; O=C(O)C1N
    C(=NCC1)C(N)CO; C1CN=C(NC1C(=O)O)C(CO)N;
    C1CN=C(N[C@@H]1C(=O)O)[C@@H](CO)N; N[C@
    H](CO)C1=NCC[C@H](N1)C(O)=O    		 (4S)-2-[(1S)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
    40768
    SDC
    DB02689
    ZINC000005828870    		 3 C5 H12 N2 O4 S2 InChI=1S/C5H12N2O4S2/c6-4
    (5(8)9)3-12-1-2-13(7,10)1
    1/h4H,1-3,6H2,(H,8,9)(H2,
    7,10,11)/t4-/m0/s1;
    ZRCBQBJBRHIRRG-BYPYZUCNSA-N    		 C(CS(=O)(=O)N)SCC(C(=O)O)N; C(CS(=O)(=O)
    N)SC[C@@H](C(=O)O)N; N[CH](CSCC[S](N)(=O
    )=O)C(O)=O; O=S(=O)(N)CCSCC(N)C(=O)O; N[
    C@@H](CSCC[S](N)(=O)=O)C(O)=O    		 S-[2-(AMINOSULFONYL)ETHYL]-D-CYSTEINE
    40769
    SDD
    ZINC000005131991    		 8 C6 H12 O6 InChI=1S/C6H12O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h3,5-
    9,11-12H,1-2H2/t3-,5+,6+/
    m1/s1;
    BJHIKXHVCXFQLS-PYWDMBMJSA-N    		 O=C(C(O)C(O)C(O)CO)CO; C(C(C(C(C(=O)CO)O
    )O)O)O; C([C@H]([C@@H]([C@H](C(=O)CO)O)O
    )O)O; OC[CH](O)[CH](O)[CH](O)C(=O)CO; OC
    [C@@H](O)[C@H](O)[C@@H](O)C(=O)CO    		 D-sorbose
    40770
    SDE
    ZINC000098209394    		 0 C14 H22 N5 O8 P InChI=1S/C14H22N5O8P/c20-
    7-1-11(27-10(7)4-26-28(23
    ,24)25)19-6-17-12-13(15-5
    -16-14(12)19)18-2-8(21)9(
    22)3-18/h5-11,20-25,28H,1
    -4H2/t7-,8-,9-,10+,11+/m0
    /s1;
    AFIPVZHEZSDVQA-LADJIXMOSA-N    		 O[CH]1C[CH](O[CH]1CO[PH](O)(O)O)n2cnc3c(
    ncnc23)N4C[CH](O)[CH](O)C4; c1nc2c(c(n1)
    N3CC(C(C3)O)O)ncn2C4CC(C(O4)COP(O)(O)O)O
    ; O[C@H]1C[C@@H](O[C@@H]1CO[PH](O)(O)O)n
    2cnc3c(ncnc23)N4C[C@H](O)[C@@H](O)C4; c1
    nc2c(c(n1)N3C[C@@H]([C@H](C3)O)O)ncn2[C@
    H]4C[C@@H]([C@H](O4)COP(O)(O)O)O; n3c1c(
    ncnc1N2CC(O)C(O)C2)n(c3)C4OC(C(O)C4)COP(
    O)(O)O    		 (S,S)-N6,N6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenosine-5'-monophosphate
    40771
    SDF
    ZINC000051197256    		 1 C7 H7 Cl2 O3 P S InChI=1S/C7H7Cl2O3PS/c8-4
    -1-2-5(6(9)3-4)7(14)13(10
    ,11)12/h1-3,7,14H,(H2,10,
    11,12)/t7-/m1/s1;
    WJVBVZOYOCLGPI-SSDOTTSWSA-N    		 c1cc(c(cc1Cl)Cl)C(P(=O)(O)O)S; Clc1cc(Cl
    )ccc1C(S)P(=O)(O)O; O[P](O)(=O)[C@H](S)c
    1ccc(Cl)cc1Cl; O[P](O)(=O)[CH](S)c1ccc(C
    l)cc1Cl    		 [(R)-(2,4-dichlorophenyl)(sulfanyl)methyl]phosphonic acid;
    alpha-Sulfanyl(2,4-dichlorobenzyl)phosphonic acid
    40772
    SDG    		 0 C10 H14 N5 O6 P Se InChI=1S/C10H14N5O6PSe/c1
    1-10-13-8-7(9(23)14-10)12
    -3-15(8)6-1-4(16)5(21-6)2
    -20-22(17,18)19/h3-6,16H,
    1-2H2,(H2,17,18,19)(H3,11
    ,13,14,23)/t4-,5+,6+/m0/s
    1;
    RNSTWFSCXYEWJZ-KVQBGUIXSA-N    		 Nc1nc([SeH])c2ncn([CH]3C[CH](O)[CH](CO[P
    ](O)(O)=O)O3)c2n1; c1nc2c(n1[C@H]3C[C@@H
    ]([C@H](O3)COP(=O)(O)O)O)nc(nc2[SeH])N;
    Nc1nc([SeH])c2ncn([C@H]3C[C@H](O)[C@@H](
    CO[P](O)(O)=O)O3)c2n1; c1nc2c(n1C3CC(C(O
    3)COP(=O)(O)O)O)nc(nc2[SeH])N; O=P(O)(O)
    OCC3OC(n2cnc1c([SeH])nc(nc12)N)CC3O    		 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purine-6-selenol
    40773
    SDH
    ZINC000098209395    		 0 C10 H16 N5 O9 P InChI=1S/C10H16N5O9P/c11-
    8-12-6(17)10(14-8)7(18)13
    -9(19)15(10)5-1-3(16)4(24
    -5)2-23-25(20,21)22/h3-5,
    16,20-22,25H,1-2H2,(H,13,
    18,19)(H3,11,12,14,17)/t3
    -,4+,5+,10+/m0/s1;
    BTPRAWLYZNCXOI-XPCBYELVSA-N    		 C1[C@@H]([C@H](O[C@H]1N2C(=O)NC(=O)[C@@]
    23C(=O)N=C(N3)N)COP(O)(O)O)O; NC1=NC(=O)
    [C]2(N1)N([CH]3C[CH](O)[CH](CO[PH](O)(O)
    O)O3)C(=O)NC2=O; NC1=NC(=O)[C@@]2(N1)N([
    C@H]3C[C@H](O)[C@@H](CO[PH](O)(O)O)O3)C(
    =O)NC2=O; C1C(C(OC1N2C(=O)NC(=O)C23C(=O)
    N=C(N3)N)COP(O)(O)O)O; O=C2NC(=O)N(C21NC
    (=NC1=O)N)C3OC(C(O)C3)COP(O)(O)O    		 (5S)-7-amino-1-[2-deoxy-5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-erythro-pentofuranosyl]-1,3,6,8-tetraazaspiro[4.4]non-7-ene-2,4,9-trione
    40774
    SDJ
    ZINC000584905670    		 2 C25 H35 N5 O2 InChI=1S/C25H35N5O2/c31-1
    7-23(13-22-14-26-18-29-22
    )28-15-24-12-19-6-4-5-7-2
    0(19)16-30(24)25(32)10-11
    -27-21-8-2-1-3-9-21/h1-3,
    8-9,14,17-20,23-24,27-28H
    ,4-7,10-13,15-16H2,(H,26,
    29)/t19-,20-,23+,24+/m1/s
    1;
    HCMRRQNNHUOUJM-CHOVIJNXSA-N    		 c1ccc(cc1)NCCC(=O)N2C[C@H]3CCCC[C@@H]3C[
    C@H]2CN[C@@H](Cc4cnc[nH]4)C=O; O=C[C@H](
    Cc1[nH]cnc1)NC[C@@H]2C[C@H]3CCCC[C@@H]3C
    N2C(=O)CCNc4ccccc4; O=C(N3C(CNC(C=O)Cc1n
    cnc1)CC2CCCCC2C3)CCNc4ccccc4; c1ccc(cc1)
    NCCC(=O)N2CC3CCCCC3CC2CNC(Cc4cnc[nH]4)C=
    O; O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CCCC
    [CH]3CN2C(=O)CCNc4ccccc4    		 (2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
    40775
    SDK
    CHEMBL281540
    ZINC000028771534    		 1 C31 H42 N4 O7 InChI=1S/C31H42N4O7/c1-21
    (2)15-26(34-30(39)41-19-2
    3-11-7-5-8-12-23)28(37)32
    -17-25(36)18-33-29(38)27(
    16-22(3)4)35-31(40)42-20-
    24-13-9-6-10-14-24/h5-14,
    21-22,26-27H,15-20H2,1-4H
    3,(H,32,37)(H,33,38)(H,34
    ,39)(H,35,40)/t26-,27-/m0
    /s1;
    APGQPPIXNOCMOK-SVBPBHIXSA-N    		 CC(C)CC(C(=O)NCC(=O)CNC(=O)C(CC(C)C)NC(=
    O)OCc1ccccc1)NC(=O)OCc2ccccc2; O=C(OCc1c
    cccc1)NC(C(=O)NCC(=O)CNC(=O)C(NC(=O)OCc2
    ccccc2)CC(C)C)CC(C)C; CC(C)C[C@@H](C(=O)
    NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc
    cc1)NC(=O)OCc2ccccc2; CC(C)C[CH](NC(=O)O
    Cc1ccccc1)C(=O)NCC(=O)CNC(=O)[CH](CC(C)C
    )NC(=O)OCc2ccccc2; CC(C)C[C@H](NC(=O)OCc
    1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)
    NC(=O)OCc2ccccc2    		 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-PROPANONE;
    SYMMETRIC DIACYLAMINOETHYL KETONE
    40776
    SDL
    CHEMBL292008
    DB17589
    ZINC000004674533    		 4 C13 H17 N5 O6 InChI=1S/C13H17N5O6/c1-2-
    3-17-6-9(15-12(14)16-10(6
    )22)18(13(17)23)11-8(21)7
    (20)5(4-19)24-11/h2,5,7-8
    ,11,19-21H,1,3-4H2,(H3,14
    ,15,16,22)/t5-,7-,8-,11-/
    m1/s1;
    VDCRFBBZFHHYGT-IOSLPCCCSA-N    		 NC1=NC2=C(N(CC=C)C(=O)N2[C@@H]3O[C@H](CO
    )[C@@H](O)[C@H]3O)C(=O)N1; C=CCN1C2=C(N=
    C(NC2=O)N)N(C1=O)C3C(C(C(O3)CO)O)O; NC1=
    NC2=C(N(CC=C)C(=O)N2[CH]3O[CH](CO)[CH](O
    )[CH]3O)C(=O)N1; C=CCN1C2=C(N=C(NC2=O)N)
    N(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O
    )O    		 2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione;
    Loxoribine
    40777
    SDM    		 1 C11 H12 N2 O S InChI=1S/C11H12N2OS/c1-2-
    14-8-4-3-5-9-7(8)6-10(15-
    9)11(12)13/h3-6H,2H2,1H3,
    (H3,12,13);
    LOIXMYZGPMLLIW-UHFFFAOYSA-N    		 N=C(N)c1cc2c(cccc2s1)OCC; CCOc1cccc2c1cc
    (s2)C(=N)N; [H]/N=C(\c1cc2c(cccc2s1)OCC)
    /N; CCOc1cccc2sc(cc12)C(N)=N    		 4-ethoxy-1-benzothiophene-2-carboximidamide
    40778
    SDN
    DB08541
    ZINC000024960091    		 4 C16 H14 O5 InChI=1S/C16H14O5/c1-8-14
    -10(6-11(21-8)7-13(18)19)
    5-9-3-2-4-12(17)15(9)16(1
    4)20/h2-5,11,17H,6-7H2,1H
    3,(H,18,19)/t11-/m0/s1;
    HHXSOTFPYPQSBU-NSHDSACASA-N    		 CC1=C2C(=Cc3cccc(O)c3C2=O)C[C@@H](CC(O)=
    O)O1; O=C2c1c(O)cccc1C=C3C2=C(OC(C3)CC(=
    O)O)C; CC1=C2C(=Cc3cccc(c3C2=O)O)CC(O1)C
    C(=O)O; CC1=C2C(=Cc3cccc(c3C2=O)O)C[C@H]
    (O1)CC(=O)O; CC1=C2C(=Cc3cccc(O)c3C2=O)C
    [CH](CC(O)=O)O1    		 [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid;
    4,10-dihydro-9-hydroxy-1-methyl-10-oxo-3-H-naphtho-[2,3-c]-pyran-3-(S)-acetic acid
    40779
    SDO
    ZINC000263621070    		 1 C19 H35 N2 O8 P S InChI=1S/C19H35N2O8PS/c1-
    14(22)5-4-6-15(23)8-11-31
    -12-10-20-16(24)7-9-21-18
    (26)17(25)19(2,3)13-29-30
    (27)28/h17,25,27-28H,4-13
    H2,1-3H3,(H,20,24)(H,21,2
    6)/t17-/m1/s1;
    TUVOCCHXVSLSRA-QGZVFWFLSA-N    		 CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C
    (C)(C)COP(O)O)O; O=C(NCCSCCC(=O)CCCC(=O)
    C)CCNC(=O)C(O)C(C)(C)COP(O)O; CC(=O)CCCC
    (=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COP
    (O)O; CC(=O)CCCC(=O)CCSCCNC(=O)CCNC(=O)[
    C@@H](O)C(C)(C)COP(O)O; CC(=O)CCCC(=O)CC
    SCCNC(=O)CCNC(=O)C(C(C)(C)COP(O)O)O    		 N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3,7-dioxooctyl)sulfanyl]ethyl}-beta-alaninamide
    40780
    SDP
    DB02364
    ZINC000006595392    		 0 C7 H16 N O6 P InChI=1S/C7H16NO6P/c1-3-1
    2-15(11,13-4-2)14-5-6(8)7
    (9)10/h6H,3-5,8H2,1-2H3,(
    H,9,10)/t6-/m0/s1;
    MOFCKRBDMJNCOC-LURJTMIESA-N    		 CCO[P](=O)(OCC)OC[C@H](N)C(O)=O; O=C(O)C
    (N)COP(=O)(OCC)OCC; CCO[P](=O)(OCC)OC[CH
    ](N)C(O)=O; CCOP(=O)(OCC)OCC(C(=O)O)N; C
    COP(=O)(OCC)OC[C@@H](C(=O)O)N    		 2-AMINO-3-(DIETHOXY-PHOSPHORYLOXY)-PROPIONIC ACID
    40781
    SDQ
    CHEMBL1224557
    ZINC000003873647    		 1 C7 H8 S InChI=1S/C7H8S/c8-6-7-4-2
    -1-3-5-7/h1-5,8H,6H2;
    UENWRTRMUIOCKN-UHFFFAOYSA-N    		 c1ccc(cc1)CS; SCc1ccccc1 phenylmethanethiol
    40782
    SDR
    ZINC000073198981    		 2 C15 H26 N2 O6 InChI=1S/C15H26N2O6/c1-3-
    4-5-6-7-8-11(15(22)23)17-
    14(21)12(9-13(19)20)16-10
    (2)18/h11-12H,3-9H2,1-2H3
    ,(H,16,18)(H,17,21)(H,19,
    20)(H,22,23)/t11-,12-/m0/
    s1;
    IRKQLRPKWIMPEM-RYUDHWBXSA-N    		 CCCCCCCC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C;
    CCCCCCC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)
    O)NC(=O)C; CCCCCCC[CH](NC(=O)[CH](CC(O)=
    O)NC(C)=O)C(O)=O; CCCCCCC[C@H](NC(=O)[C@
    H](CC(O)=O)NC(C)=O)C(O)=O; O=C(NC(C(=O)O
    )CCCCCCC)C(NC(=O)C)CC(=O)O    		 (2S)-2-[(N-acetyl-L-alpha-aspartyl)amino]nonanoic acid
    40783
    SDS
    CHEMBL1204779
    DB03967
    ZINC000001532179    		 26 C12 H26 O4 S InChI=1S/C12H26O4S/c1-2-3
    -4-5-6-7-8-9-10-11-12-16-
    17(13,14)15/h2-12H2,1H3,(
    H,13,14,15);
    MOTZDAYCYVMXPC-UHFFFAOYSA-N    		 CCCCCCCCCCCCO[S](O)(=O)=O; CCCCCCCCCCCCO
    S(=O)(=O)O; O=S(=O)(OCCCCCCCCCCCC)O    		 DODECYL SULFATE
    40784
    SDT
    DB08542    		 2 C19 H24 O4 InChI=1S/C19H24O4/c1-11-3
    -7-16(21)18(23)12(11)4-5-
    13-14-6-8-17(22)19(14,2)1
    0-9-15(13)20/h3,7,13-14,2
    1,23H,4-6,8-10H2,1-2H3/t1
    3-,14-,19-/m0/s1;
    YUHVBHDSVLKFNI-NJSLBKSFSA-N    		 Cc1ccc(O)c(O)c1CC[C@H]2[C@@H]3CCC(=O)[C@
    @]3(C)CCC2=O; Cc1ccc(O)c(O)c1CC[CH]2[CH]
    3CCC(=O)[C]3(C)CCC2=O; O=C3C(CCc1c(ccc(O
    )c1O)C)C2C(C(=O)CC2)(CC3)C; Cc1ccc(c(c1C
    C[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C)O)O;
    Cc1ccc(c(c1CCC2C3CCC(=O)C3(CCC2=O)C)O)O    		 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione;
    3,4-dhsa
    40785
    SDU    		 1 C18 H28 N8 O5 InChI=1S/C18H28N8O5/c19-1
    0(18(29)30)2-4-25(9-1-3-2
    1-5-9)6-11-13(27)14(28)17
    (31-11)26-8-24-12-15(20)2
    2-7-23-16(12)26/h7-11,13-
    14,17,21,27-28H,1-6,19H2,
    (H,29,30)(H2,20,22,23)/t9
    -,10-,11+,13+,14+,17+/m0/
    s1;
    TZJIJYUFASCLJJ-GTAFEMJLSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O
    )O)N)C4CCNC4)O)O)N; N[C@@H](CCN(C[C@H]1O
    [C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)
    [C@H]4CCNC4)C(O)=O; N[CH](CCN(C[CH]1O[CH
    ]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH]4CC
    NC4)C(O)=O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@
    H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)O)N)
    [C@H]4CCNC4)O)O)N    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-pyrrolidin-3-yl]amino]-2-azanyl-butanoic acid
    40786
    SDV    		 1 C21 H17 F N4 O2 InChI=1S/C21H17FN4O2/c22-
    15-7-2-4-10-19(15)26-18-1
    1-5-9-16(14(18)12-23-26)2
    4-21(27)20-13-6-1-3-8-17(
    13)25-28-20/h1-4,6-8,10,1
    2,16H,5,9,11H2,(H,24,27)/
    t16-/m1/s1;
    KVYFUACEMBMTLM-MRXNPFEDSA-N    		 c1ccc2c(c1)c(on2)C(=O)N[C@@H]3CCCc4c3cnn
    4c5ccccc5F; Fc1ccccc1n2ncc3[CH](CCCc23)N
    C(=O)c4onc5ccccc45; c1ccc2c(c1)c(on2)C(=
    O)NC3CCCc4c3cnn4c5ccccc5F; Fc1ccccc1n2nc
    c3[C@@H](CCCc23)NC(=O)c4onc5ccccc45    		 N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-benzoxazole-3-carboxamide
    40787
    SDW    		 2 C17 H14 I N3 InChI=1S/C17H14IN3/c18-12
    -7-9-13(10-8-12)19-17-14-
    3-1-2-4-15(14)20-16(21-17
    )11-5-6-11/h1-4,7-11H,5-6
    H2,(H,19,20,21);
    JENOGSHDNMPWIS-UHFFFAOYSA-N    		 Ic1ccc(Nc2nc(nc3ccccc23)C4CC4)cc1; c1ccc
    2c(c1)c(nc(n2)C3CC3)Nc4ccc(cc4)I    		 2-cyclopropyl-~{N}-(4-iodophenyl)quinazolin-4-amine
    40788
    SDX
    ZINC000263620588    		 8 C28 H46 N7 O22 P3 InChI=1S/C28H46N7O22P3/c1
    -27(2,21(41)24(42)31-7-5-
    16(37)30-6-3-4-14(36)8-28
    (45,26(43)44)9-17(38)39)1
    1-54-60(51,52)57-59(49,50
    )53-10-15-20(56-58(46,47)
    48)19(40)25(55-15)35-13-3
    4-18-22(29)32-12-33-23(18
    )35/h12-13,15,19-21,24-25
    ,31,40-42,45H,3-11H2,1-2H
    3,(H,30,37)(H,38,39)(H,43
    ,44)(H,49,50)(H,51,52)(H2
    ,29,32,33)(H2,46,47,48)/t
    15-,19-,20-,21+,24+,25-,2
    8-/m1/s1;
    JCKIRWYQPYQCEC-LWCHDFGBSA-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)n2cnc3
    c(N)ncnc23)[C@@H](O)[C@H](O)NCCC(=O)NCCC
    C(=O)C[C@@](O)(CC(O)=O)C(O)=O; O=C(O)C(O
    )(CC(=O)O)CC(=O)CCCNC(=O)CCNC(O)C(O)C(C)
    (C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)C(O)C3OP(=O)(O)O; CC(C)(CO[P](O)(=
    O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[
    P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)[CH](
    O)NCCC(=O)NCCCC(=O)C[C](O)(CC(O)=O)C(O)=
    O; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1
    )n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(NCCC(=O
    )NCCCC(=O)CC(CC(=O)O)(C(=O)O)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@@H](NCCC(=O)NCCCC(=O)C[
    C@@](CC(=O)O)(C(=O)O)O)O)O    		 s-citryldethia Coenzyme A
    40789
    SDY
    ZINC000003830678    		 3 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2-3
    (8)4(9)5(10)6(11)12-2/h2-
    11H,1H2/t2-,3+,4+,5+,6-/m
    1/s1;
    WQZGKKKJIJFFOK-QBFJYBIGSA-N    		 C(C1C(C(C(C(O1)O)O)O)O)O; OC[CH]1O[CH](O
    )[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@@H](O
    )[C@@H](O)[C@@H](O)[C@H]1O; C([C@@H]1[C@
    @H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O    		 beta-D-talopyranose;
    beta-D-talose;
    D-talose;
    talose;
    beta-D-talopyranosose
    40790
    SDZ
    DB08543
    ZINC000031356524    		 1 C24 H33 N3 O2 InChI=1S/C24H33N3O2/c28-2
    2(18-26-14-16-27(17-15-26
    )24-8-4-5-13-25-24)19-29-
    23-11-9-21(10-12-23)20-6-
    2-1-3-7-20/h4-5,8-13,20,2
    2,28H,1-3,6-7,14-19H2/t22
    -/m0/s1;
    BZJHCQBNFUNZPJ-QFIPXVFZSA-N    		 c1ccnc(c1)N2CCN(CC2)C[C@@H](COc3ccc(cc3)
    C4CCCCC4)O; OC(CN2CCN(c1ncccc1)CC2)COc3c
    cc(cc3)C4CCCCC4; c1ccnc(c1)N2CCN(CC2)CC(
    COc3ccc(cc3)C4CCCCC4)O; O[CH](COc1ccc(cc
    1)C2CCCCC2)CN3CCN(CC3)c4ccccn4; O[C@H](C
    Oc1ccc(cc1)C2CCCCC2)CN3CCN(CC3)c4ccccn4    		 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE
    40791
    SE
    CHEMBL1235891    		 32 Se InChI=1S/H2Se/h1H2;
    SPVXKVOXSXTJOY-UHFFFAOYSA-N    		 [SeH2]; [Se] SELENIUM ATOM
    40792
    SE0
    ZINC000058660924    		 0 C17 H23 N3 O7 S2 InChI=1S/C17H23N3O7S2/c1-
    8-7-29-14(20-12(8)16(24)2
    5)13(17(26)27-6-10(18)15(
    22)23)19-11(21)5-9-3-2-4-
    28-9/h9-10,13-14H,1-7,18H
    2,(H,19,21)(H,22,23)(H,24
    ,25)/t9-,10+,13+,14-/m1/s
    1;
    FCBSKCJFRDWCLK-XXSPCDMZSA-N    		 N[CH](COC(=O)[CH](NC(=O)C[CH]1CCCS1)[CH]
    2SCC(=C)C(=N2)C(O)=O)C(O)=O; C=C1CS[C@@H
    ](N=C1C(=O)O)[C@@H](C(=O)OC[C@@H](C(=O)O
    )N)NC(=O)CC2CCCS2; N[C@@H](COC(=O)[C@@H]
    (NC(=O)C[C@H]1CCCS1)[C@H]2SCC(=C)C(=N2)C
    (O)=O)C(O)=O; C=C1CSC(N=C1C(=O)O)C(C(=O)
    OCC(C(=O)O)N)NC(=O)CC2CCCS2; O=C(NC(C(=O
    )OCC(C(=O)O)N)C1N=C(C(=O)O)\C(=C)CS1)CC2
    SCCC2    		 (2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-{[(2R)-tetrahydrothiophen-2-ylacetyl]amino}ethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
    40793
    SE1    		 1 C23 H25 N O4 S2 InChI=1S/C23H25NO4S2/c25-
    22(26)18-5-1-2-6-19(18)29
    -20-7-3-4-8-21(20)30(27,2
    8)24-23-12-15-9-16(13-23)
    11-17(10-15)14-23/h1-8,15
    -17,24H,9-14H2,(H,25,26)/
    t15-,16+,17-,23-;
    IEUWYSKTODWTNP-FWWHLXPUSA-N    		 c1ccc(c(c1)C(=O)O)Sc2ccccc2S(=O)(=O)NC34
    CC5CC(C3)CC(C5)C4; OC(=O)c1ccccc1Sc2cccc
    c2[S](=O)(=O)NC34CC5CC(CC(C5)C3)C4; O=C(
    O)c1ccccc1Sc1ccccc1S(=O)(=O)NC12CC3CC(C1
    )CC(C2)C3    		 2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid
    40794
    SE2
    CHEMBL150372
    ZINC000000336205    		 5 C9 H6 O3 InChI=1S/C9H6O3/c10-7-5-6
    -3-1-2-4-8(6)12-9(7)11/h1
    -5,10H;
    MJKVTPMWOKAVMS-UHFFFAOYSA-N    		 OC1=Cc2ccccc2OC1=O; c1ccc2c(c1)C=C(C(=O)
    O2)O; O=C2Oc1ccccc1C=C2O    		 3-HYDROXY-2H-CHROMEN-2-ONE
    40795
    SE3    		 1 C21 H21 Cl N4 O S InChI=1S/C21H21ClN4OS/c1-
    21(2,26-16-8-6-15(22)7-9-
    16)20(27)25-17-5-3-4-13(1
    0-17)14-11-18(19(23)24)28
    -12-14/h3-12,26H,1-2H3,(H
    3,23,24)(H,25,27);
    HSJWVLHTKFAHIV-UHFFFAOYSA-N    		 [H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C
    )Nc3ccc(cc3)Cl)\N; CC(C)(Nc1ccc(Cl)cc1)C
    (=O)Nc2cccc(c2)c3csc(c3)C(N)=N; CC(C)(C(
    =O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Nc3ccc(cc3
    )Cl    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-[(4-chlorophenyl)amino]-2-methyl-propanamide
    40796
    SE4    		 2 O4 Se InChI=1S/H2O4Se/c1-5(2,3)
    4/h(H2,1,2,3,4)/p-2;
    QYHFIVBSNOWOCQ-UHFFFAOYSA-L    		 [O-][Se]([O-])(=O)=O; [O-][Se](=O)(=O)[O
    -]    		 SELENATE ION
    40797
    SE5
    CHEMBL453239
    ZINC000034456441    		 2 C13 H12 Cl N O2 InChI=1S/C13H12ClNO2/c14-
    11-5-3-9(4-6-11)1-2-10-7-
    12(13(16)17)15-8-10/h3-8,
    15H,1-2H2,(H,16,17);
    JXYKONJPFAHRTG-UHFFFAOYSA-N    		 c1cc(ccc1CCc2cc([nH]c2)C(=O)O)Cl; OC(=O)
    c1[nH]cc(CCc2ccc(Cl)cc2)c1; O=C(O)c1cc(c
    n1)CCc2ccc(Cl)cc2    		 4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid
    40798
    SE6    		 1 C7 H14 O8 P2 InChI=1S/C7H14O8P2/c1-2-3
    -7(6-8)4-5-14-17(12,13)15
    -16(9,10)11/h2,4,8H,1,3,5
    -6H2,(H,12,13)(H2,9,10,11
    )/b7-4+;
    RHMQIVMXZYACOO-QPJJXVBHSA-N    		 OCC(CC=C)=CCO[P](O)(=O)O[P](O)(O)=O; OC\
    C(CC=C)=C\CO[P](O)(=O)O[P](O)(O)=O; C=CC
    C(=CCOP(=O)(O)OP(=O)(O)O)CO; C=CC/C(=C\C
    OP(=O)(O)OP(=O)(O)O)/CO    		 [(2E)-3-(hydroxymethyl)hexa-2,5-dienyl] phosphono hydrogen phosphate
    40799
    SE7    		 0 C3 H7 N O4 Se InChI=1S/C3H7NO4Se/c4-2(3
    (5)6)1-9(7)8/h2H,1,4H2,(H
    ,5,6)(H,7,8)/t2-/m0/s1;
    CNQFMZMZJWKKEH-REOHCLBHSA-N    		 O=C(O)C(N)C[Se](=O)O; C(C(C(=O)O)N)[Se](
    =O)O; N[C@@H](C[Se](O)=O)C(O)=O; C([C@@H
    ](C(=O)O)N)[Se](=O)O; N[CH](C[Se](O)=O)C
    (O)=O    		 2-AMINO-3-SELENINO-PROPIONIC ACID
    40800
    SE8
    ZINC000014714810    		 1 C16 H24 N4 O11 InChI=1S/C16H24N4O11/c17-
    8(13(25)26)7-20-12(24)6-1
    6(31,15(29)30)5-11(23)19-
    4-3-18-10(22)2-1-9(21)14(
    27)28/h8,31H,1-7,17H2,(H,
    18,22)(H,19,23)(H,20,24)(
    H,25,26)(H,27,28)(H,29,30
    )/t8-,16-/m0/s1;
    SIAZVTIHOHTZDD-PWJLMRLQSA-N    		 C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(
    =O)O)N)(C(=O)O)O)C(=O)C(=O)O; N[CH](CNC(
    =O)C[C](O)(CC(=O)NCCNC(=O)CCC(=O)C(O)=O)
    C(O)=O)C(O)=O; N[C@@H](CNC(=O)C[C@@](O)(
    CC(=O)NCCNC(=O)CCC(=O)C(O)=O)C(O)=O)C(O)
    =O; O=C(NCC(C(=O)O)N)CC(O)(C(=O)O)CC(=O)
    NCCNC(=O)CCC(=O)C(=O)O; C(CC(=O)NCCNC(=O
    )CC(CC(=O)NCC(C(=O)O)N)(C(=O)O)O)C(=O)C(
    =O)O    		 5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid;
    Staphyloferrin B
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).