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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.
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  • 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
    37001
    SL7
    CHEMBL5081182    		 1 C19 H18 N6 O4 InChI=1S/C19H18N6O4/c1-25
    (2)19-21-17(29-24-19)12-5
    -3-4-10(16(12)26)9-20-11-
    6-7-14-13(8-11)15(18(27)2
    8)23-22-14/h3-8,20,26H,9H
    2,1-2H3,(H,22,23)(H,27,28
    );
    QZFNTDYKERMDQJ-UHFFFAOYSA-N    		 CN(C)c1nc(on1)c2cccc(c2O)CNc3ccc4c(c3)c(
    [nH]n4)C(=O)O; CN(C)c1noc(n1)c2cccc(CNc3
    ccc4n[nH]c(C(O)=O)c4c3)c2O    		 5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid
    37002
    SL8
    CHEMBL3653399
    ZINC000113655991    		 1 C19 H18 Br F3 N4 O2 InChI=1S/C19H18BrF3N4O2/c
    1-17(10-29-18(2,16(24)27-
    17)19(21,22)23)11-4-3-5-1
    3(8-11)26-15(28)14-7-6-12
    (20)9-25-14/h3-9H,10H2,1-
    2H3,(H2,24,27)(H,26,28)/t
    17-,18+/m0/s1;
    YGNDEESWZOXXLA-ZWKOTPCHSA-N    		 CC1(COC(C(=N1)N)(C)C(F)(F)F)c2cccc(c2)NC
    (=O)c3ccc(cn3)Br; C[C@]1(CO[C@@](C(=N1)N
    )(C)C(F)(F)F)c2cccc(c2)NC(=O)c3ccc(cn3)B
    r; C[C]1(CO[C](C)(C(=N1)N)C(F)(F)F)c2ccc
    c(NC(=O)c3ccc(Br)cn3)c2; C[C@]1(CO[C@](C
    )(C(=N1)N)C(F)(F)F)c2cccc(NC(=O)c3ccc(Br
    )cn3)c2    		 ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
    37003
    SL9    		 4 C10 H20 N4 O2 S InChI=1S/C10H20N4O2S/c1-7
    (15)14-8(10(12)16)4-2-3-5
    -13-9(11)6-17/h8,17H,2-6H
    2,1H3,(H2,11,13)(H2,12,16
    )(H,14,15)/t8-/m0/s1;
    VZQPDVWZAWZPHB-QMMMGPOBSA-N    		 CC(=O)NC(CCCCNC(=N)CS)C(=O)N; CC(=O)N[CH
    ](CCCCNC(=N)CS)C(N)=O; [H]/N=C(/CS)\NCCC
    C[C@@H](C(=O)N)NC(=O)C; CC(=O)N[C@@H](CC
    CCNC(=N)CS)C(N)=O    		 (2~{S})-2-acetamido-6-(2-sulfanylethanimidoylamino)hexanamide
    37004
    SLA
    ZINC000098209411    		 17 C10 H17 N O4 InChI=1S/C10H17NO4/c1-5(2
    )7(13)10(4-12)8(14)6(3)9(
    15)11-10/h4-8,13-14H,1-3H
    3,(H,11,15)/t6-,7+,8+,10-
    /m1/s1;
    NREVXJAQSWMFJZ-CHIQAWFVSA-N    		 C[C@@H]1[C@@H]([C@@](NC1=O)(C=O)[C@H](C(
    C)C)O)O; CC(C)[C@H](O)[C@]1(NC(=O)[C@H](
    C)[C@@H]1O)C=O; CC1C(C(NC1=O)(C=O)C(C(C)
    C)O)O; CC(C)[CH](O)[C]1(NC(=O)[CH](C)[CH
    ]1O)C=O; O=CC1(NC(=O)C(C1O)C)C(O)C(C)C    		 Omuralide, open form;
    (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde
    37005
    SLB
    CHEMBL165084
    DB04265
    ZINC000003793840    		 121 C11 H19 N O9 InChI=1S/C11H19NO9/c1-4(1
    4)12-7-5(15)2-11(20,10(18
    )19)21-9(7)8(17)6(16)3-13
    /h5-9,13,15-17,20H,2-3H2,
    1H3,(H,12,14)(H,18,19)/t5
    -,6+,7+,8+,9+,11-/m0/s1;
    SQVRNKJHWKZAKO-PFQGKNLYSA-N    		 CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H](
    [C@@H](CO)O)O)(C(=O)O)O)O; CC(=O)N[CH]1[
    CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O
    )=O; CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O
    )O)O; O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C
    )C(O)C1; CC(=O)N[C@@H]1[C@@H](O)C[C@](O)
    (O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O    		 N-acetyl-beta-neuraminic acid;
    N-acetylneuraminic acid;
    sialic acid;
    O-sialic acid;
    5-N-ACETYL-BETA-D-NEURAMINIC ACID;
    BETA-SIALIC ACID
    37006
    SLC    		 2 C9 H13 N O3 Se InChI=1S/C9H13NO3Se/c1-6(
    5-14)8(11)10-4-2-3-7(10)9
    (12)13/h7,14H,1-5H2,(H,12
    ,13)/t7-/m0/s1;
    YLSOIJMYGUURIT-ZETCQYMHSA-N    		 OC(=O)[C@@H]1CCCN1C(=O)C(=C)C[SeH]; OC(=
    O)[CH]1CCCN1C(=O)C(=C)C[SeH]; C=C(C[SeH]
    )C(=O)N1CCCC1C(=O)O; O=C(O)C1N(C(=O)\\C(
    =C)C[SeH])CCC1    		 SELENO-CAPTOPRIL;
    1-[2-(SELANYLMETHYL)ACRYLOYL]-L-PROLINE
    37007
    SLD
    ZINC000058661166    		 0 C25 H28 F N5 O6 InChI=1S/C25H28FN5O6/c1-1
    5-20(23(34)30-24(35)29-15
    )9-10-22(33)27-11-5-3-4-6
    -17-7-8-18(12-21(17)26)31
    -14-19(37-25(31)36)13-28-
    16(2)32/h4,6-9,12,19H,3,5
    ,10-11,13-14H2,1-2H3,(H,2
    7,33)(H,28,32)(H,30,34,35
    )/b6-4+,20-9-/t19-/m0/s1;
    UDBPSKMSYCUBIU-MTQXBESRSA-N    		 O=C(NCC3OC(=O)N(c2ccc(/C=C/CCCNC(=O)C/C=
    C1/C(=NC(=O)NC1=O)C)c(F)c2)C3)C; CC1=NC(
    =O)NC(=O)C1=CCC(=O)NCCCC=Cc2ccc(cc2F)N3C
    C(OC3=O)CNC(=O)C; CC(=O)NC[CH]1CN(C(=O)O
    1)c2ccc(C=CCCCNC(=O)CC=C3C(=NC(=O)NC3=O)
    C)c(F)c2; CC\1=NC(=O)NC(=O)/C1=C\CC(=O)N
    CCC\C=C\c2ccc(cc2F)N3C[C@@H](OC3=O)CNC(=
    O)C; CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(\C=C
    \CCCNC(=O)C\C=C/3C(=NC(=O)NC/3=O)C)c(F)c
    2    		 (3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4-methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)propanamide
    37008
    SLE
    DB02996    		 0 C7 H14 O2 S InChI=1S/C7H14O2S/c1-5(2)
    3-6(4-10)7(8)9/h5-6,10H,3
    -4H2,1-2H3,(H,8,9)/t6-/m1
    /s1;
    GCTDRFXPPSVRRP-ZCFIWIBFSA-N    		 CC(C)C[C@H](CS)C(O)=O; CC(C)CC(CS)C(=O)O
    ; CC(C)C[C@H](CS)C(=O)O; O=C(O)C(CC(C)C)
    CS; CC(C)C[CH](CS)C(O)=O    		 2-(THIOMETHYLENE)-4-METHYLPENTANOIC ACID
    37009
    SLF
    ZINC000085587935    		 2 C42 H81 N O11 S InChI=1S/C42H81NO11S/c1-3
    -5-7-9-11-13-15-17-18-20-
    22-24-26-28-30-32-38(46)4
    3-35(36(45)31-29-27-25-23
    -21-19-16-14-12-10-8-6-4-
    2)34-52-42-40(48)41(54-55
    (49,50)51)39(47)37(33-44)
    53-42/h29,31,35-37,39-42,
    44-45,47-48H,3-28,30,32-3
    4H2,1-2H3,(H,43,46)(H,49,
    50,51)/b31-29+/t35-,36+,3
    7+,39-,40+,41-,42+/m0/s1;
    GQQZXRPXBDJABR-BDZNYNMQSA-N    		 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C
    @@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O
    )O)O)[C@@H](\C=C\CCCCCCCCCCCCC)O; CCCCCC
    CCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O
    S(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O; CCCCC
    CCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[
    CH](O)[CH](O[S](O)(=O)=O)[CH]1O)[CH](O)C
    =CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)N
    [C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](
    O[S](O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCC
    CCCCCCCC; O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=
    O)CCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCC
    CC)C1O)CO    		 SULFATE-3-D-GALACTOSYL-BETA-1-1-N-STEAROYL-D-SPHINGOSINE
    37010
    SLG
    CHEMBL5090196    		 1 C24 H17 Cl2 F N2 O3 InChI=1S/C24H17Cl2FN2O3/c
    1-29(23(30)22-9-14-2-5-16
    (25)10-21(14)28-22)12-15-
    3-6-17(27)11-19(15)13-4-7
    -18(24(31)32)20(26)8-13/h
    2-11,28H,12H2,1H3,(H,31,3
    2);
    QAUQVYLGWNNTGX-UHFFFAOYSA-N    		 CN(Cc1ccc(cc1c2ccc(c(c2)Cl)C(=O)O)F)C(=O
    )c3cc4ccc(cc4[nH]3)Cl; CN(Cc1ccc(F)cc1c2
    ccc(C(O)=O)c(Cl)c2)C(=O)c3[nH]c4cc(Cl)cc
    c4c3    		 2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
    37011
    SLH
    ZINC000584905671    		 1 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+/m0/s
    1;
    HCMRRQNNHUOUJM-NVXDSCFRSA-N    		 O=C[C@H](Cc1[nH]cnc1)NC[C@H]2C[C@@H]3CCC
    C[C@H]3CN2C(=O)CCNc4ccccc4; C3C1C(CCCC1)
    CC(CNC(C=O)Cc2ncnc2)N3C(=O)CCNc4ccccc4;
    c1ccc(cc1)NCCC(=O)N2CC3CCCCC3CC2CNC(Cc4c
    nc[nH]4)C=O; c1ccc(cc1)NCCC(=O)N2C[C@@H]
    3CCCC[C@H]3C[C@@H]2CN[C@@H](Cc4cnc[nH]4)
    C=O; O=C[CH](Cc1[nH]cnc1)NC[CH]2C[CH]3CC
    CC[CH]3CN2C(=O)CCNc4ccccc4    		 (2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal
    37012
    SLI
    CHEMBL82970
    ZINC000000002057    		 1 C13 H11 N O2 InChI=1S/C13H11NO2/c15-12
    -9-5-4-8-11(12)13(16)14-1
    0-6-2-1-3-7-10/h1-9,15H,(
    H,14,16);
    WKEDVNSFRWHDNR-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)c2ccccc2O; Oc1ccccc1C(=O
    )Nc2ccccc2    		 2-hydroxy-N-phenylbenzamide
    37013
    SLJ
    CHEMBL5075958    		 1 C18 H20 N4 O3 InChI=1S/C18H20N4O3/c1-3-
    9-25-17-12(5-4-8-19-17)11
    -22(2)13-6-7-15-14(10-13)
    16(18(23)24)21-20-15/h4-8
    ,10H,3,9,11H2,1-2H3,(H,20
    ,21)(H,23,24);
    RVGJIJTWOILHDF-UHFFFAOYSA-N    		 CCCOc1ncccc1CN(C)c2ccc3n[nH]c(C(O)=O)c3c
    2; CCCOc1c(cccn1)CN(C)c2ccc3c(c2)c([nH]n
    3)C(=O)O    		 5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid
    37014
    SLK
    CHEMBL3261067
    ZINC000113655524    		 1 C21 H19 F4 N5 O2 InChI=1S/C21H19F4N5O2/c1-
    11-6-12(8-26)9-28-16(11)1
    7(31)29-13-4-5-15(22)14(7
    -13)19(2)10-32-20(3,18(27
    )30-19)21(23,24)25/h4-7,9
    H,10H2,1-3H3,(H2,27,30)(H
    ,29,31)/t19-,20+/m0/s1;
    BQFHTVUWPJXLOW-VQTJNVASSA-N    		 Cc1cc(cnc1C(=O)Nc2ccc(c(c2)C3(COC(C(=N3)
    N)(C)C(F)(F)F)C)F)C#N; Cc1cc(cnc1C(=O)Nc
    2ccc(F)c(c2)[C@]3(C)CO[C@](C)(C(=N3)N)C(
    F)(F)F)C#N; Cc1cc(cnc1C(=O)Nc2ccc(c(c2)[
    C@@]3(CO[C@@](C(=N3)N)(C)C(F)(F)F)C)F)C#
    N; Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)C
    O[C](C)(C(=N3)N)C(F)(F)F)C#N    		 ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide
    37015
    SLL
    ZINC000071754172    		 2 C10 H18 N2 O5 InChI=1S/C10H18N2O5/c11-7
    (10(16)17)3-1-2-6-12-8(13
    )4-5-9(14)15/h7H,1-6,11H2
    ,(H,12,13)(H,14,15)(H,16,
    17)/t7-/m0/s1;
    ZAFOVBXOMIXMTH-ZETCQYMHSA-N    		 O=C(O)C(N)CCCCNC(=O)CCC(=O)O; N[CH](CCCC
    NC(=O)CCC(O)=O)C(O)=O; C(CCNC(=O)CCC(=O)
    O)CC(C(=O)O)N; C(CCNC(=O)CCC(=O)O)C[C@@H
    ](C(=O)O)N; N[C@@H](CCCCNC(=O)CCC(O)=O)C
    (O)=O    		 (2S)-2-azanyl-6-[(4-hydroxy-4-oxo-butanoyl)amino]hexanoic acid;
    6-N-succinyl-L-lysine
    37016
    SLM
    ZINC000087527805    		 1 C11 H20 N2 O8 InChI=1S/C11H20N2O8/c1-4(
    15)13-7-5(16)2-11(20,10(1
    2)19)21-9(7)8(18)6(17)3-1
    4/h5-9,14,16-18,20H,2-3H2
    ,1H3,(H2,12,19)(H,13,15)/
    t5-,6+,7+,8+,9+,11-/m0/s1;
    PKSULYZGXFBQIQ-PFQGKNLYSA-N    		 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)N)O)O;
    CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]
    ([C@@H](CO)O)O)(C(=O)N)O)O; CC(=O)N[CH]1
    [CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(
    N)=O; CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[
    C@H]1[C@H](O)[C@H](O)CO)C(N)=O; O=C(N)C1
    (O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1    		 (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide;
    SIALYLAMIDE
    37017
    SLN
    ZINC000058661214    		 0 C18 H29 N7 O11 P2 InChI=1S/C18H29N7O11P2/c1
    -17(2)8-13(18(3,4)25(17)2
    9)16(26)21-10-12(35-38(33
    ,34)36-37(30,31)32)9-20-1
    4-6-5-11(22-23-19)7-15(14
    )24(27)28/h5-7,12-13,20,2
    9H,8-10H2,1-4H3,(H,21,26)
    (H,33,34)(H2,30,31,32)/t1
    2-,13-/m0/s1;
    HZRFLJTVCVQAIS-STQMWFEESA-N    		 CC1(CC(C(N1O)(C)C)C(=O)NCC(CNc2ccc(cc2[N
    +](=O)[O-])N=[N+]=[N-])OP(=O)(O)OP(=O)(O
    )O)C; [O-][N+](=O)c1cc(/N=[N+]=[N-])ccc1
    NCC(OP(=O)(O)OP(=O)(O)O)CNC(=O)C2C(N(O)C
    (C)(C)C2)(C)C; CC1(C)C[C@@H](C(=O)NC[C@H
    ](CNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])O[
    P@](O)(=O)O[P](O)(O)=O)C(C)(C)N1O; CC1(C
    [C@H](C([N@@]1O)(C)C)C(=O)NC[C@H](CNc2cc
    c(cc2[N+](=O)[O-])N=[N+]=[N-])O[P@@](=O)
    (O)OP(=O)(O)O)C; CC1(C)C[CH](C(=O)NC[CH]
    (CNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])O[P
    ](O)(=O)O[P](O)(O)=O)C(C)(C)N1O    		 1-(4-AZIDO-2-NITROPHENYL)AMINO-3-(1-OXYL-2,2,5,5-TETRAMETHYLPYRROLIDINYL-3-CARBAMIDO)-2-PROPYLDISPHOSPHATE;
    (SL-NANDP)
    37018
    SLO
    CHEMBL488025
    DB06246
    ZINC000012341529    		 1 C20 H17 F O4 S InChI=1S/C20H17FO4S/c1-12
    -17(9-13-3-6-15(7-4-13)26
    (2,24)25)16-8-5-14(21)10-
    19(16)18(12)11-20(22)23/h
    3-10H,11H2,1-2H3,(H,22,23
    )/b17-9-;
    MVGSNCBCUWPVDA-MFOYZWKCSA-N    		 CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)(=O
    )C)F)CC(=O)O; CC1=C(c2cc(ccc2C1=Cc3ccc(c
    c3)S(=O)(=O)C)F)CC(=O)O; CC1=C(CC(O)=O)c
    2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)(=O)=O; O=
    S(=O)(c1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)
    CC(=O)O)C; CC\1=C(CC(O)=O)c2cc(F)ccc2C\1
    =C\c3ccc(cc3)[S](C)(=O)=O    		 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic acid;
    sulindac sulfone
    37019
    SLP    		 2 C3 H6 O2 Se InChI=1S/C3H6O2Se/c4-3(5)
    1-2-6/h6H,1-2H2,(H,4,5);
    DGRAMMLRUJGIJS-UHFFFAOYSA-N    		 C(C[SeH])C(=O)O; OC(=O)CC[SeH] 3-selanylpropanoic acid
    37020
    SLQ
    CHEMBL1615221    		 1 C24 H29 N7 O InChI=1S/C24H29N7O/c1-4-1
    9(14-32)28-24-29-22(21-23
    (30-24)31(15-27-21)16(2)3
    )26-13-17-8-10-18(11-9-17
    )20-7-5-6-12-25-20/h5-12,
    15-16,19,32H,4,13-14H2,1-
    3H3,(H2,26,28,29,30)/t19-
    /m0/s1;
    HOCBJBNQIQQQGT-IBGZPJMESA-N    		 CC[C@@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c
    4ncn(C(C)C)c4n1; n1c(c2ncn(c2nc1NC(CC)CO
    )C(C)C)NCc4ccc(c3ncccc3)cc4; CCC(CO)Nc1n
    c(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn
    4; CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)
    c4ncn(C(C)C)c4n1; CC[C@@H](CO)Nc1nc(c2c(
    n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4    		 (2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
    37021
    SLR
    ZINC000058638563    		 2 C10 H17 N O5 InChI=1S/C10H17NO5/c1-4(2
    )6(12)10(9(15)16)7(13)5(3
    )8(14)11-10/h4-7,12-13H,1
    -3H3,(H,11,14)(H,15,16)/t
    5-,6+,7-,10-/m1/s1;
    USVJHCXEVSVUEZ-JTGULSINSA-N    		 C[C@@H]1[C@H]([C@](NC1=O)([C@H](C(C)C)O)
    C(=O)O)O; CC(C)[C@H](O)[C@]1(NC(=O)[C@H]
    (C)[C@H]1O)C(O)=O; O=C1NC(C(=O)O)(C(O)C1
    C)C(O)C(C)C; CC1C(C(NC1=O)(C(C(C)C)O)C(=
    O)O)O; CC(C)[CH](O)[C]1(NC(=O)[CH](C)[CH
    ]1O)C(O)=O    		 (3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-D-proline
    37022
    SLS
    ZINC000039470953    		 1 C10 H11 N O2 InChI=1S/C10H11NO2/c11-10
    (12)8-3-4-9-7(6-8)2-1-5-1
    3-9/h3-4,6H,1-2,5H2,(H2,1
    1,12);
    HJLYHXATZHROAL-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N)CCCO2; NC(=O)c1ccc2OCCC
    c2c1    		 3,4-dihydro-2~{H}-chromene-6-carboxamide
    37023
    SLT    		 0 C23 H39 N O19 InChI=1S/C23H39NO19/c1-6(
    28)24-11-7(29)2-23(22(37)
    38,42-18(11)12(31)8(30)3-
    25)43-19-13(32)9(4-26)40-
    21(16(19)35)41-17-10(5-27
    )39-20(36)15(34)14(17)33/
    h7-21,25-27,29-36H,2-5H2,
    1H3,(H,24,28)(H,37,38)/t7
    -,8+,9+,10+,11+,12+,13-,1
    4+,15+,16+,17+,18+,19-,20
    -,21-,23-/m0/s1;
    CILYIEBUXJIHCO-LPTWSRJFSA-N    		 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]
    ([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H
    ](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](
    [C@@H]([C@H]3O)O)O)CO)CO)O)O; CC(=O)N[C@
    @H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@
    H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C
    @@H](O)O[C@@H]3CO)[C@@H]2O)(O[C@H]1[C@H]
    (O)[C@H](O)CO)C(O)=O; CC(=O)N[CH]1[CH](O
    )C[C](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[
    CH](O)[CH](O)[CH](O)O[CH]3CO)[CH]2O)(O[C
    H]1[CH](O)[CH](O)CO)C(O)=O; O=C(NC1C(O)C
    C(OC1C(O)C(O)CO)(OC3C(O)C(OC(OC2C(OC(O)C
    (O)C2O)CO)C3O)CO)C(=O)O)C; CC(=O)NC1C(CC
    (OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2O)OC3
    C(OC(C(C3O)O)O)CO)CO)O)O    		 5-(ACETYLAMINO)-3,5-DIDEOXYNON-2-ULOPYRANONOSYL-(2->3)-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)HEXOPYRANOSE;
    LACTOSE SIALIC ACID;
    ALPHA(2,3) SIALYL LACTOSE
    37024
    SLU
    CHEMBL1235965
    ZINC000016051915    		 14 C21 H18 N8 O8 S3 InChI=1S/C21H18N8O8S3/c22
    -16-13-17(24-6-23-16)29(7
    -25-13)21-15(32)14(31)11(
    37-21)4-36-40(34,35)28-18
    (33)10-5-38-19(27-10)20-2
    6-9-2-1-8(30)3-12(9)39-20
    /h1-3,5-7,11,14-15,21,30-
    32H,4H2,(H,28,33)(H2,22,2
    3,24)/t11-,14-,15-,21-/m1
    /s1;
    LJLYTUYNVSHXQB-SOONXTGKSA-N    		 c1cc2c(cc1O)sc(n2)c3nc(cs3)C(=O)NS(=O)(=
    O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c
    5ncnc6N)O)O; c1cc2c(cc1O)sc(n2)c3nc(cs3)
    C(=O)NS(=O)(=O)OCC4C(C(C(O4)n5cnc6c5ncnc
    6N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S]
    (=O)(=O)NC(=O)c4csc(n4)c5sc6cc(O)ccc6n5)
    [CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[
    C@H](CO[S](=O)(=O)NC(=O)c4csc(n4)c5sc6cc
    (O)ccc6n5)[C@@H](O)[C@H]3O; O=S(=O)(OCC3
    OC(n1c2ncnc(N)c2nc1)C(O)C3O)NC(=O)c4nc(s
    c4)c5nc6ccc(O)cc6s5    		 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE
    37025
    SLV
    ZINC000000157766    		 1 C11 H15 N O2 InChI=1S/C11H15NO2/c1-3-4
    -9-5-6-10(7-11(9)14)12-8(
    2)13/h5-7,14H,3-4H2,1-2H3
    ,(H,12,13);
    WEIMMECSAQVSGO-UHFFFAOYSA-N    		 CCCc1ccc(cc1O)NC(=O)C; CCCc1ccc(NC(C)=O)
    cc1O    		 ~{N}-(3-oxidanyl-4-propyl-phenyl)ethanamide
    37026
    SLW    		 2 C25 H25 Cl N2 O2 InChI=1S/C25H25ClN2O2/c1-
    2-21(28-25(29)15-7-9-16(2
    6)10-8-15)24-19-13-17(14-
    20(19)24)30-23-11-12-27-2
    2-6-4-3-5-18(22)23/h3-12,
    17,19-21,24H,2,13-14H2,1H
    3,(H,28,29)/t17-,19-,20+,
    21-,24+/m1/s1;
    UAXPPQPDGOMVPD-MJALHYBGSA-N    		 CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H]2[C@H]
    3C[C@@H](C[C@@H]23)Oc4ccnc5ccccc45; CCC(
    C1C2C1CC(C2)Oc3ccnc4c3cccc4)NC(=O)c5ccc(
    cc5)Cl; CC[C@H](C1[C@H]2[C@@H]1CC(C2)Oc3
    ccnc4c3cccc4)NC(=O)c5ccc(cc5)Cl; CC[CH](
    NC(=O)c1ccc(Cl)cc1)[CH]2[CH]3C[CH](C[CH]
    23)Oc4ccnc5ccccc45    		 4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide;
    4-chloranyl-~{N}-[(1~{R})-1-[(1~{S},5~{R})-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
    37027
    SLX
    CHEMBL1235966
    ZINC000028465419    		 15 C19 H21 N O4 InChI=1S/C19H21NO4/c1-23-
    17-4-3-11-7-15-13-9-16(21
    )18(24-2)8-12(13)5-6-20(1
    5)10-14(11)19(17)22/h3-4,
    8-9,15,21-22H,5-7,10H2,1-
    2H3/t15-/m0/s1;
    KNWVMRVOBAFFMH-HNNXBMFYSA-N    		 Oc1c4c(ccc1OC)CC3c2c(cc(OC)c(O)c2)CCN3C4
    ; COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)C
    c2c1O; COc1ccc2c(c1O)CN3CCc4cc(c(cc4C3C2
    )O)OC; COc1ccc2c(c1O)C[N@]3CCc4cc(c(cc4[
    C@@H]3C2)O)OC; COc1ccc2C[CH]3N(CCc4cc(OC
    )c(O)cc34)Cc2c1O    		 (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol;
    (S)-scoulerine
    37028
    SLY
    CHEMBL5195142
    ZINC000012370410    		 1 C13 H13 N O InChI=1S/C13H13NO/c14-10-
    11-6-4-5-9-13(11)15-12-7-
    2-1-3-8-12/h1-9H,10,14H2;
    WXCFCNCGPYJALB-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccccc2CN; NCc1ccccc1Oc2cccc
    c2    		 (2-phenoxyphenyl)methanamine
    37029
    SLZ
    CHEMBL397565
    ZINC000005828978    		 2 C5 H12 N2 O2 S InChI=1S/C5H12N2O2S/c6-1-
    2-10-3-4(7)5(8)9/h4H,1-3,
    6-7H2,(H,8,9)/t4-/m0/s1;
    GHSJKUNUIHUPDF-BYPYZUCNSA-N    		 O=C(O)C(N)CSCCN; C(CSCC(C(=O)O)N)N; C(CS
    C[C@@H](C(=O)O)N)N; NCCSC[C@H](N)C(O)=O;
    NCCSC[CH](N)C(O)=O    		 L-THIALYSINE
    37030
    SM    		 10 Sm InChI=1S/Sm/q+3;
    DOSGOCSVHPUUIA-UHFFFAOYSA-N    		 [Sm+3] SAMARIUM (III) ION
    37031
    SM1
    CHEMBL238902
    ZINC000003955653    		 1 C21 H28 N6 O5 S InChI=1S/C21H28N6O5S/c1-1
    4(19(29)24-11-15-7-9-17(1
    0-8-15)26-21(22)23)25-20(
    30)18(12-28)27-33(31,32)1
    3-16-5-3-2-4-6-16/h2-10,1
    4,18,27-28H,11-13H2,1H3,(
    H,24,29)(H,25,30)(H4,22,2
    3,26)/t14-,18+/m0/s1;
    GIFIGLJPDYSYDF-KBXCAEBGSA-N    		 [H]/N=C(/N)\Nc1ccc(cc1)CNC(=O)[C@H](C)NC
    (=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2; C[CH]
    (NC(=O)[CH](CO)N[S](=O)(=O)Cc1ccccc1)C(=
    O)NCc2ccc(NC(N)=N)cc2; [H]N=C(N)Nc1ccc(c
    c1)CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)Cc2cc
    ccc2; C[C@H](NC(=O)[C@@H](CO)N[S](=O)(=O
    )Cc1ccccc1)C(=O)NCc2ccc(NC(N)=N)cc2; O=S
    (=O)(NC(C(=O)NC(C(=O)NCc1ccc(NC(=[N@H])N
    )cc1)C)CO)Cc2ccccc2    		 N-(BENZYLSULFONYL)-D-SERYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BENZYL)-L-ALANINAMIDE
    37032
    SM2
    CHEMBL257468
    DB08551    		 15 C14 H14 B N O5 S InChI=1S/C14H14BNO5S/c17-
    12(8-11-5-2-6-22-11)16-13
    (15(20)21)9-3-1-4-10(7-9)
    14(18)19/h1-7,13,20-21H,8
    H2,(H,16,17)(H,18,19)/t13
    -/m0/s1;
    HQLQTGGLHBYZSA-ZDUSSCGKSA-N    		 OB(O)[C@@H](NC(=O)Cc1sccc1)c2cccc(c2)C(O
    )=O; B([C@H](c1cccc(c1)C(=O)O)NC(=O)Cc2c
    ccs2)(O)O; OB(O)[CH](NC(=O)Cc1sccc1)c2cc
    cc(c2)C(O)=O; O=C(NC(B(O)O)c1cc(C(=O)O)c
    cc1)Cc2sccc2; B(C(c1cccc(c1)C(=O)O)NC(=O
    )Cc2cccs2)(O)O    		 (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID
    37033
    SM3
    CHEMBL404155
    DB08552
    ZINC000169748509    		 6 C13 H14 B N O3 S InChI=1S/C13H14BNO3S/c16-
    12(9-11-7-4-8-19-11)15-13
    (14(17)18)10-5-2-1-3-6-10
    /h1-8,13,17-18H,9H2,(H,15
    ,16)/t13-/m0/s1;
    LGJCDEZMANATFA-ZDUSSCGKSA-N    		 B(C(c1ccccc1)NC(=O)Cc2cccs2)(O)O; O=C(NC
    (B(O)O)c1ccccc1)Cc2sccc2; OB(O)[C@@H](NC
    (=O)Cc1sccc1)c2ccccc2; B([C@H](c1ccccc1)
    NC(=O)Cc2cccs2)(O)O; OB(O)[CH](NC(=O)Cc1
    sccc1)c2ccccc2    		 (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID
    37034
    SM4
    CHEMBL429972
    ZINC000195285452    		 2 C16 H16 B N O5 S InChI=1S/C16H16BNO5S/c19-
    14(10-13-5-2-8-24-13)18-1
    6(17(22)23)12-4-1-3-11(9-
    12)6-7-15(20)21/h1-9,16,2
    2-23H,10H2,(H,18,19)(H,20
    ,21)/b7-6+/t16-/m0/s1;
    ZDYRJUZJSKGVDJ-MOEXGYKKSA-N    		 B(C(c1cccc(c1)C=CC(=O)O)NC(=O)Cc2cccs2)(
    O)O; OB(O)[CH](NC(=O)Cc1sccc1)c2cccc(C=C
    C(O)=O)c2; OB(O)[C@@H](NC(=O)Cc1sccc1)c2
    cccc(/C=C/C(O)=O)c2; B([C@H](c1cccc(c1)\
    C=C\C(=O)O)NC(=O)Cc2cccs2)(O)O; O=C(NC(B
    (O)O)c1cccc(\C=C\C(=O)O)c1)Cc2sccc2    		 (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID;
    (2E)-3-(3-{(R)-(DIHYDROXYBORYL)[(2-THIENYLACETYL)AMINO]METHYL}PHENYL)ACRYLIC ACID
    37035
    SM5
    CHEMBL526479
    DB08553
    ZINC000039110119    		 4 C22 H23 N5 O InChI=1S/C22H23N5O/c28-26
    -21-4-2-16-13-17(1-3-19(1
    6)21)20-14-27(18-7-11-24-
    12-8-18)25-22(20)15-5-9-2
    3-10-6-15/h1,3,5-6,9-10,1
    3-14,18,24,28H,2,4,7-8,11
    -12H2/b26-21+;
    KWEFZSZCLBHIEQ-YYADALCUSA-N    		 c1cc\2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CC/
    C2=N\O; O/N=C/1CCc2cc(ccc/12)c3cn(nc3c4c
    cncc4)C5CCNCC5; n4c(c1ccncc1)c(c3ccc2\C(
    =N\O)CCc2c3)cn4C5CCNCC5; ON=C1CCc2cc(ccc
    12)c3cn(nc3c4ccncc4)C5CCNCC5; c1cc2c(cc1
    c3cn(nc3c4ccncc4)C5CCNCC5)CCC2=NO    		 (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime
    37036
    SM6
    ZINC000064744212    		 2 C19 H17 N3 O3 S InChI=1S/C19H17N3O3S/c1-2
    -25-19(23)18-17(14-7-8-20
    -10-16(14)26-18)21-12-4-5
    -13-11(9-12)3-6-15(13)22-
    24/h3-5,7-10,21-22,24H,2,
    6H2,1H3;
    CROUIRAPWZHAFI-UHFFFAOYSA-N    		 CCOC(=O)c1c(c2ccncc2s1)NC3=CC4=CCC(=C4C=
    C3)NO; O=C(OCC)c2sc1cnccc1c2NC=4C=CC3=C(
    NO)CC=C3C=4; CCOC(=O)c1sc2cnccc2c1NC3=CC
    4=CCC(=C4C=C3)NO    		 ethyl 3-{[1-(hydroxyamino)-2H-inden-5-yl]amino}thieno[2,3-c]pyridine-2-carboxylate
    37037
    SM7
    ZINC000066166292    		 2 C23 H20 N6 InChI=1S/C23H20N6/c1-2-20
    -17(12-18-13-26-27-22(18)
    20)11-16(1)21-14-29(19-5-
    9-25-10-6-19)28-23(21)15-
    3-7-24-8-4-15/h1-4,7-8,11
    -14,19,25H,5-6,9-10H2;
    INSHJFDTYUIUOG-UHFFFAOYSA-N    		 c1cnccc1c2c(cn(n2)C3CCNCC3)C4=CC5=CC6=CN
    =NC6=C5C=C4; N6=NC=5C(C=C4C=5C=CC(c1cn(n
    c1c2ccncc2)C3CCNCC3)=C4)=C6; C1CC(CCN1)n
    2cc(C3=CC4=CC5=CN=NC5=C4C=C3)c(n2)c6ccnc
    c6    		 6-[1-(piperidin-4-yl)-3-(pyridin-4-yl)-1H-pyrazol-4-yl]indeno[1,2-c]pyrazole
    37038
    SM8
    ZINC000263620893    		 7 C46 H42 Cl N O18 InChI=1S/C46H42ClNO18/c1-
    20-16-29(51)45(61)43(60,1
    8-20)19-30(52)44-41(58)33
    -24(40(57)46(44,45)66-44)
    13-12-23(36(33)55)27-17-2
    8(38(21(2)62-27)63-22(3)4
    9)64-32(54)11-9-7-5-4-6-8
    -10-31(53)48-35-37(56)25-
    14-15-26(50)34(47)39(25)6
    5-42(35)59/h4-16,21,27-28
    ,30,38,41,50,52,55-56,58,
    60-61H,17-19H2,1-3H3,(H,4
    8,53)/b6-4+,7-5+,10-8+,11
    -9+/t21-,27-,28-,30+,38-,
    41+,43-,44+,45-,46-/m1/s1;
    PLEGMCYXNQPJNV-VHSVXIAXSA-N    		 C[CH]1O[CH](C[CH](OC(=O)C=CC=CC=CC=CC(=O
    )NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[CH]1OC(C)
    =O)c4ccc5C(=O)[C]67O[C]6([CH](O)C[C]8(O)
    CC(=CC(=O)[C]78O)C)[CH](O)c5c4O; CC1C(C(
    CC(O1)c2ccc3c(c2O)C(C45C(CC6(CC(=CC(=O)C
    6(C4(C3=O)O5)O)C)O)O)O)OC(=O)C=CC=CC=CC=
    CC(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)O)OC(=O
    )C; Clc2c(O)ccc1C(O)=C(C(=O)Oc12)NC(=O)\
    C=C\C=C\C=C\C=C\C(=O)OC3CC(OC(C)C3OC(=O)
    C)c8ccc7C(=O)C56OC6(C(O)CC4(O)CC(=CC(=O)
    C45O)C)C(O)c7c8O; C[C@H]1O[C@H](C[C@@H](
    OC(=O)/C=C/C=C/C=C/C=C/C(=O)NC2=C(O)c3cc
    c(O)c(Cl)c3OC2=O)[C@@H]1OC(C)=O)c4ccc5C(
    =O)[C@@]67O[C@@]6([C@@H](O)C[C@]8(O)CC(=
    CC(=O)[C@]78O)C)[C@@H](O)c5c4O; C[C@@H]1
    [C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)[C@@
    H]([C@@]45[C@H](C[C@@]6(CC(=CC(=O)[C@@]6
    ([C@]4(C3=O)O5)O)C)O)O)O)OC(=O)\C=C\C=C\
    C=C\C=C\C(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)
    O)OC(=O)C    		 SIMOCYCLINONE D8
    37039
    SM9
    ZINC000066166294    		 1 C31 H43 N5 O4 S InChI=1S/C31H43N5O4S/c1-4
    -40-18-17-36(41(38,39)29-
    24(2)9-7-10-25(29)3)20-26
    (37)19-34-15-8-13-31(21-3
    4)14-16-35(22-31)30-27-11
    -5-6-12-28(27)32-23-33-30
    /h5-7,9-12,23,26,37H,4,8,
    13-22H2,1-3H3/t26-,31+/m0
    /s1;
    ABPGHPHYGKUEIO-SUYBVONHSA-N    		 CCOCCN(CC(CN1CCCC2(C1)CCN(C2)c3c4ccccc4n
    cn3)O)S(=O)(=O)c5c(cccc5C)C; CCOCCN(C[CH
    ](O)CN1CCC[C]2(CCN(C2)c3ncnc4ccccc34)C1)
    [S](=O)(=O)c5c(C)cccc5C; O=S(=O)(c1c(ccc
    c1C)C)N(CCOCC)CC(O)CN5CCCC4(CCN(c3ncnc2c
    3cccc2)C4)C5; CCOCCN(C[C@@H](O)CN1CCC[C@
    @]2(CCN(C2)c3ncnc4ccccc34)C1)[S](=O)(=O)
    c5c(C)cccc5C; CCOCCN(C[C@H](C[N@]1CCC[C@
    ]2(C1)CC[N@@](C2)c3c4ccccc4ncn3)O)S(=O)(
    =O)c5c(cccc5C)C    		 N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(5R)-2-(quinazolin-4-yl)-2,7-diazaspiro[4.5]dec-7-yl]propyl}-2,6-dimethylbenzenesulfonamide
    37040
    SMA    		 99 C30 H42 O7 InChI=1S/C30H42O7/c1-10-1
    8(2)13-11-12-14-22(33-6)2
    1(5)29(36-9)19(3)15-16-23
    -20(4)27(31)26-24(34-7)17
    -25(35-8)28(32)30(26)37-2
    3/h10-14,17,19,21-22,29,3
    2H,15-16H2,1-9H3/b13-11+,
    14-12?,18-10+/t19-,21+,22
    -,29-/m0/s1;
    UZHDGDDPOPDJGM-WPPYOTIYSA-N    		 C/C=C(\C)/C=C/C=C[C@@H]([C@@H](C)[C@H]([
    C@@H](C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)O
    C)C)OC)OC; CO[CH](C=CC=CC(C)=CC)[CH](C)[
    CH](OC)[CH](C)CCC1=C(C)C(=O)c2c(OC)cc(OC
    )c(O)c2O1; CC=C(C)C=CC=CC(C(C)C(C(C)CCC1
    =C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C)OC)OC; C
    O[C@@H](\C=C\C=C\C(C)=C\C)[C@@H](C)[C@@H
    ](OC)[C@@H](C)CCC1=C(C)C(=O)c2c(OC)cc(OC
    )c(O)c2O1    		 STIGMATELLIN A
    37041
    SMB
    CHEMBL1162482
    ZINC000000391203    		 2 C5 H10 O2 InChI=1S/C5H10O2/c1-3-4(2
    )5(6)7/h4H,3H2,1-2H3,(H,6
    ,7)/t4-/m0/s1;
    WLAMNBDJUVNPJU-BYPYZUCNSA-N    		 CC[C@H](C)C(=O)O; CC[CH](C)C(O)=O; CC[C@
    H](C)C(O)=O; CCC(C)C(=O)O; O=C(O)C(C)CC    		 2-METHYLBUTANOIC ACID
    37042
    SMC
    CHEMBL394875
    DB02216
    ZINC000003861771    		 0 C4 H9 N O2 S InChI=1S/C4H9NO2S/c1-8-2-
    3(5)4(6)7/h3H,2,5H2,1H3,(
    H,6,7)/t3-/m0/s1;
    IDIDJDIHTAOVLG-VKHMYHEASA-N    		 CSC[C@H](N)C(O)=O; CSC[CH](N)C(O)=O; CSC
    C(C(=O)O)N; O=C(O)C(N)CSC; CSC[C@@H](C(=
    O)O)N    		 S-METHYLCYSTEINE
    37043
    SMD    		 0 C13 H24 O10 S InChI=1S/C13H24O10S/c1-21
    -12-11(9(19)7(17)4(2-14)2
    2-12)24-13-10(20)8(18)6(1
    6)5(3-15)23-13/h4-20H,2-3
    H2,1H3/t4-,5-,6-,7-,8+,9+
    ,10+,11+,12+,13-/m1/s1;
    WAYOKHSZGNFKSX-ZEEOCKJESA-N    		 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S[CH]
    2O[CH](CO)[CH](O)[CH](O)[CH]2O; COC1C(C(
    C(C(O1)CO)O)O)SC2C(C(C(C(O2)CO)O)O)O; CO
    [C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)
    O)S[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO
    )O)O)O; CO[C@H]1O[C@H](CO)[C@@H](O)[C@H]
    (O)[C@@H]1S[C@H]2O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@@H]2O; S(C1C(OC)OC(CO)C(O)C1O)C2O
    C(C(O)C(O)C2O)CO    		 METHYL-2-S-(ALPHA-D-MANNOPYRANOSYL)-2-THIO-ALPHA-D-MANNOPYRANOSIDE
    37044
    SME
    DB02235
    ZINC000001529567    		 9 C5 H11 N O3 S InChI=1S/C5H11NO3S/c1-10(
    9)3-2-4(6)5(7)8/h4H,2-3,6
    H2,1H3,(H,7,8)/t4-,10+/m0
    /s1;
    QEFRNWWLZKMPFJ-ZXPFJRLXSA-N    		 C[S@@](=O)CC[C@@H](C(=O)O)N; C[S@@](=O)C
    C[C@H](N)C(O)=O; CS(=O)CCC(C(=O)O)N; C[S
    ](=O)CC[CH](N)C(O)=O; O=C(O)C(N)CCS(=O)C    		 METHIONINE SULFOXIDE
    37045
    SMF
    ZINC000013650786    		 0 C10 H13 N O5 S InChI=1S/C10H13NO5S/c11-9
    (10(12)13)5-7-1-3-8(4-2-7
    )6-17(14,15)16/h1-4,9H,5-
    6,11H2,(H,12,13)(H,14,15,
    16)/t9-/m0/s1;
    ICCZHONAEMZRSG-VIFPVBQESA-N    		 O=S(=O)(O)Cc1ccc(cc1)CC(N)C(=O)O; c1cc(c
    cc1C[C@@H](C(=O)O)N)CS(=O)(=O)O; c1cc(cc
    c1CC(C(=O)O)N)CS(=O)(=O)O; N[CH](Cc1ccc(
    C[S](O)(=O)=O)cc1)C(O)=O; N[C@@H](Cc1ccc
    (C[S](O)(=O)=O)cc1)C(O)=O    		 4-SULFOMETHYL-L-PHENYLALANINE
    37046
    SMG
    DB04511
    ZINC000002043758    		 4 C9 H15 N O5 S InChI=1S/C9H15NO5S/c1-16-
    5-4-6(9(14)15)10-7(11)2-3
    -8(12)13/h6H,2-5H2,1H3,(H
    ,10,11)(H,12,13)(H,14,15)
    /t6-/m1/s1;
    CZFFMUMOBDIXJU-ZCFIWIBFSA-N    		 CSCC[C@H](C(=O)O)NC(=O)CCC(=O)O; O=C(NC(
    C(=O)O)CCSC)CCC(=O)O; CSCC[CH](NC(=O)CCC
    (O)=O)C(O)=O; CSCCC(C(=O)O)NC(=O)CCC(=O)
    O; CSCC[C@@H](NC(=O)CCC(O)=O)C(O)=O    		 N-SUCCINYL METHIONINE
    37047
    SMH
    ZINC000064744214    		 1 C28 H38 N2 O7 S InChI=1S/C28H38N2O7S/c1-4
    -36-14-13-30(38(34,35)27-
    20(2)7-5-8-21(27)3)18-23(
    32)17-29-12-6-11-28(19-29
    )16-25(33)24-15-22(31)9-1
    0-26(24)37-28/h5,7-10,15,
    23,31-32H,4,6,11-14,16-19
    H2,1-3H3/t23-,28+/m0/s1;
    ONZIIEDMJXLRAD-NEKDWFFYSA-N    		 CCOCCN(CC(CN1CCCC2(C1)CC(=O)c3cc(ccc3O2)
    O)O)S(=O)(=O)c4c(cccc4C)C; CCOCCN(C[C@@H
    ](O)CN1CCC[C@]2(C1)CC(=O)c3cc(O)ccc3O2)[
    S](=O)(=O)c4c(C)cccc4C; O=S(=O)(c1c(cccc
    1C)C)N(CCOCC)CC(O)CN4CCCC3(Oc2c(cc(O)cc2
    )C(=O)C3)C4; CCOCCN(C[C@H](C[N@]1CCC[C@]
    2(C1)CC(=O)c3cc(ccc3O2)O)O)S(=O)(=O)c4c(
    cccc4C)C; CCOCCN(C[CH](O)CN1CCC[C]2(C1)C
    C(=O)c3cc(O)ccc3O2)[S](=O)(=O)c4c(C)cccc
    4C    		 N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide
    37048
    SMI
    ZINC000058650817    		 3 C14 H26 N2 O8 InChI=1S/C14H26N2O8/c1-5-
    4-13(19,20)14(21)12(22-5)
    23-11-9(18)6(15-2)8(17)7(
    16-3)10(11)24-14/h5-12,15
    -21H,4H2,1-3H3/t5-,6-,7+,
    8+,9+,10-,11-,12+,14-/m1/
    s1;
    JEBSYFSDBYNEEU-GOZOPVAMSA-N    		 CC1CC(C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)
    O)(O)O; C[C@@H]1CC([C@]2([C@@H](O1)O[C@@
    H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)N
    C)O)NC)O)O)(O)O; 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)O[C@@H]2[C@H]1O; O1C3C(OC2(O)C1OC(C)CC
    2(O)O)C(NC)C(O)C(NC)C3O; CN[CH]1[CH](O)[
    CH](NC)[CH]2O[C]3(O)[CH](O[CH](C)CC3(O)O
    )O[CH]2[CH]1O    		 SPECTINOMYCIN;
    (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4,4a,7,9(3H,10aH)-pentol
    37049
    SMK
    CHEMBL574027
    ZINC000039205347    		 6 C29 H39 N5 O3 InChI=1S/C29H39N5O3/c1-2-
    23(31)27(35)33-26-21(17-1
    8-30)13-14-22-15-16-24(34
    (22)29(26)37)28(36)32-25(
    19-9-5-3-6-10-19)20-11-7-
    4-8-12-20/h3-12,21-26H,2,
    13-18,30-31H2,1H3,(H,32,3
    6)(H,33,35)/t21-,22+,23+,
    24+,26+/m1/s1;
    KQHWCFZCUNTTCW-VEGWMBEDSA-N    		 CCC(C(=O)NC1C(CCC2CCC(N2C1=O)C(=O)NC(c3c
    cccc3)c4ccccc4)CCN)N; CC[C@@H](C(=O)N[C@
    H]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(
    c3ccccc3)c4ccccc4)CCN)N; CC[C@H](N)C(=O)
    N[C@H]1[C@@H](CCN)CC[C@H]2CC[C@H](N2C1=O
    )C(=O)NC(c3ccccc3)c4ccccc4; CC[CH](N)C(=
    O)N[CH]1[CH](CCN)CC[CH]2CC[CH](N2C1=O)C(
    =O)NC(c3ccccc3)c4ccccc4; O=C(NC(c1ccccc1
    )c2ccccc2)C4N3C(=O)C(NC(=O)C(N)CC)C(CCC3
    CC4)CCN    		 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
    37050
    SML
    CHEMBL116841
    ZINC000000165307    		 0 C7 H8 O2 S InChI=1S/C7H8O2S/c1-10(8,
    9)7-5-3-2-4-6-7/h2-6H,1H3;
    JCDWETOKTFWTHA-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccccc1; sulfone; CS(=O)(=O
    )c1ccccc1    		 PHENYL METHYL SULFONE
    37051
    SMM    		 18 C16 H26 N6 O5 S InChI=1S/C16H26N6O5S/c1-2
    6-16(25)8(17)3-4-28(2)5-9
    -11(23)12(24)15(27-9)22-7
    -21-10-13(18)19-6-20-14(1
    0)22/h6-9,11-12,15,23-24,
    28H,3-5,17H2,1-2H3,(H2,18
    ,19,20)/t8-,9+,11+,12+,15
    +/m0/s1;
    NAKVRMNIKCRDOL-OPYVMVOTSA-N    		 COC(=O)C(CCS(C)CC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)O)N; COC(=O)[C@H](CC[S@H](C)C[C@@H]1
    [C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
    )N; COC(=O)[CH](N)CC[SH](C)C[CH]1O[CH]([
    CH](O)[CH]1O)n2cnc3c(N)ncnc23; COC(=O)[C
    @@H](N)CC[SH](C)C[C@H]1O[C@H]([C@H](O)[C
    @@H]1O)n2cnc3c(N)ncnc23; O=C(OC)C(N)CCS(
    C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O    		 S-ADENOSYLMETHIONINE METHYL ESTER
    37052
    SMN
    CHEMBL58910
    DB03357
    ZINC000000000036    		 8 C8 H8 O3 InChI=1S/C8H8O3/c9-7(8(10
    )11)6-4-2-1-3-5-6/h1-5,7,
    9H,(H,10,11)/t7-/m0/s1;
    IWYDHOAUDWTVEP-ZETCQYMHSA-N    		 O[CH](C(O)=O)c1ccccc1; O[C@H](C(O)=O)c1c
    cccc1; O=C(O)C(O)c1ccccc1; c1ccc(cc1)[C@
    @H](C(=O)O)O; c1ccc(cc1)C(C(=O)O)O    		 (S)-MANDELIC ACID
    37053
    SMO    		 0 Mo O2 S InChI=1S/Mo.2O.S;
    BSDYLDOYZVCHEU-UHFFFAOYSA-N    		 O=[Mo](=O)=S DIOXOSULFIDOMOLYBDENUM(VI) ION
    37054
    SMP
    ZINC000033504876    		 0 C11 H16 N5 O5 P InChI=1S/C11H16N5O5P/c1-2
    2(18,19)20-3-7-6(17)2-8(2
    1-7)16-5-15-9-10(12)13-4-
    14-11(9)16/h4-8,17H,2-3H2
    ,1H3,(H,18,19)(H2,12,13,1
    4)/t6-,7+,8+/m0/s1;
    YNCYIAAXFUCITC-XLPZGREQSA-N    		 C[P@@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n
    2cnc3c2ncnc3N)O; C[P](O)(=O)OC[CH]1O[CH]
    (C[CH]1O)n2cnc3c(N)ncnc23; C[P@](O)(=O)O
    C[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23
    ; O=P(O)(OCC3OC(n2cnc1c(ncnc12)N)CC3O)C;
    CP(=O)(O)OCC1C(CC(O1)n2cnc3c2ncnc3N)O    		 2'-DEOXY-ADENOSINE-5'-SP-MONOMETHYLPHOSPHONATE
    37055
    SMQ
    ZINC000098209414    		 4 C37 H38 O15 InChI=1S/C37H38O15/c1-18-
    14-25(39)36(48)34(47,16-1
    8)17-26(40)35-33(46)29-22
    (32(45)37(35,36)52-35)13-
    12-21(30(29)44)23-15-24(3
    1(19(2)49-23)50-20(3)38)5
    1-28(43)11-9-7-5-4-6-8-10
    -27(41)42/h4-14,19,23-24,
    26,31,33,40,44,46-48H,15-
    17H2,1-3H3,(H,41,42)/b6-4
    +,7-5+,10-8+,11-9+/t19-,2
    3-,24-,26+,31-,33+,34-,35
    +,36-,37-/m1/s1;
    FTHVOUWMLYLIFE-WSOZGFGQSA-N    		 CC1C(C(CC(O1)c2ccc3c(c2O)C(C45C(CC6(CC(=
    CC(=O)C6(C4(C3=O)O5)O)C)O)O)O)OC(=O)C=CC
    =CC=CC=CC(=O)O)OC(=O)C; C[CH]1O[CH](C[CH
    ](OC(=O)C=CC=CC=CC=CC(O)=O)[CH]1OC(C)=O)
    c2ccc3C(=O)[C]45O[C]4([CH](O)C[C]6(O)CC(
    =CC(=O)[C]56O)C)[CH](O)c3c2O; O=C(O)CCCC
    CCCCC(=O)OC1CC(OC(C)C1OC(=O)C)c6ccc5C(=O
    )C34OC4(C(O)CC2(O)CC(=CC(=O)C23O)C)C(O)c
    5c6O; C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2
    ccc3c(c2O)[C@@H]([C@@]45[C@H](C[C@@]6(CC
    (=CC(=O)[C@@]6([C@]4(C3=O)O5)O)C)O)O)O)O
    C(=O)C=C\C=C\C=C\C=C\C(=O)O)OC(=O)C; C[C
    @H]1O[C@H](C[C@@H](OC(=O)\C=C\C=C\C=C\C=
    C\C(O)=O)[C@@H]1OC(C)=O)c2ccc3C(=O)[C@@]
    45O[C@@]4([C@@H](O)C[C@]6(O)CC(=CC(=O)[C
    @]56O)C)[C@@H](O)c3c2O    		 SIMOCYCLINONE C4
    37056
    SMR
    ZINC000064744145    		 1 C29 H40 N4 O5 S InChI=1S/C29H40N4O5S/c1-4
    -37-16-15-33(39(35,36)28-
    21(2)7-5-8-22(28)3)19-23(
    34)18-32-14-6-12-29(20-32
    )13-11-24-25-17-30-31-26(
    25)9-10-27(24)38-29/h5,7-
    10,17,23,34H,4,6,11-16,18
    -20H2,1-3H3,(H,30,31)/t23
    -,29+/m0/s1;
    ZSKFBGIRLVOQAD-MUAVYFROSA-N    		 CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3c(O2)c
    cc4[nH]ncc34)C1)[S](=O)(=O)c5c(C)cccc5C;
    CCOCCN(C[CH](O)CN1CCC[C]2(CCc3c(O2)ccc4
    [nH]ncc34)C1)[S](=O)(=O)c5c(C)cccc5C; CC
    OCCN(CC(CN1CCCC2(C1)CCc3c(ccc4c3cn[nH]4)
    O2)O)S(=O)(=O)c5c(cccc5C)C; CCOCC[N@@](C
    [C@H](C[N@]1CCC[C@]2(C1)CCc3c(ccc4c3cn[n
    H]4)O2)O)S(=O)(=O)c5c(cccc5C)C; O=S(=O)(
    c1c(cccc1C)C)N(CCOCC)CC(O)CN5CCCC4(Oc3c(
    c2cnnc2cc3)CC4)C5    		 N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide
    37057
    SMS
    CHEMBL417656
    DB02894
    ZINC000014277355    		 1 C9 H15 N O10 S2 InChI=1S/C9H15NO10S2/c1-8
    (2)17-7-6-5(18-22(13,14)1
    9-6)3-15-9(7,20-8)4-16-21
    (10,11)12/h5-7H,3-4H2,1-2
    H3,(H2,10,11,12)/t5-,6-,7
    +,9+/m1/s1;
    GGOAQSGCBDRTHT-JAKMQLQISA-N    		 O=S(=O)(OCC12OCC3OS(=O)(=O)OC3C2OC(O1)(C
    )C)N; CC1(C)O[C@H]2[C@@H]3O[S](=O)(=O)O[
    C@@H]3CO[C@@]2(CO[S](N)(=O)=O)O1; CC1(O[
    C@H]2[C@H]3[C@@H](CO[C@]2(O1)COS(=O)(=O)
    N)OS(=O)(=O)O3)C; CC1(OC2C3C(COC2(O1)COS
    (=O)(=O)N)OS(=O)(=O)O3)C; CC1(C)O[CH]2[C
    H]3O[S](=O)(=O)O[CH]3CO[C]2(CO[S](N)(=O)
    =O)O1    		 SULFAMIC ACID 2,3-O-(1-METHYLETHYLIDENE)-4,5-O-SULFONYL-BETA-FRUCTOPYRANOSE ESTER
    37058
    SMT
    ZINC000058638612    		 0 C13 H21 N2 O9 P S InChI=1S/C13H21N2O9PS/c1-
    7-5-15(13(18)14-11(7)17)1
    2-10(22-3-4-26-2)9(16)8(2
    4-12)6-23-25(19,20)21/h5,
    8-10,12,16H,3-4,6H2,1-2H3
    ,(H,14,17,18)(H2,19,20,21
    )/t8-,9-,10-,12-/m1/s1;
    JQQIRBYIPIMLTK-DNRKLUKYSA-N    		 CSCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH
    ]1N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O)NC1=O)
    C2C(C(C(O2)COP(=O)(O)O)O)OCCSC; CC1=CN(C
    (=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C
    OP(=O)(O)O)O)OCCSC; CSCCO[C@@H]1[C@H](O)
    [C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O
    )NC2=O; P(=O)(O)(O)OCC1OC(C(C1O)OCCSC)N2
    C(=O)NC(=O)C(C)=C2    		 2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE
    37059
    SMU    		 2 C32 H20 Mn N4 InChI=1S/C32H20N4.Mn/c1-3
    -7-21(8-4-1)31-27-15-11-2
    3(33-27)19-25-13-17-29(35
    -25)32(22-9-5-2-6-10-22)3
    0-18-14-26(36-30)20-24-12
    -16-28(31)34-24;/h1-20H;/
    q-2;+4/b23-19-,24-20-,25-
    19-,26-20-,31-27-,31-28-,
    32-29-,32-30-;;
    DJKZAHBUCCSCPB-RIEOGESVSA-N    		 c1ccc(cc1)C2=C3C=CC4=[N+]3[Mn]56n7c(ccc2
    7)C=C8C=CC(=[N+]58)C(=C9C=CC(=C4)[N]69)c
    %10ccccc%10; c1ccc(cc1)C2=C3C=CC4=[N@+]3
    [Mn@@]56n7c(ccc27)C=C8C=CC(=[N@+]58)C(=C
    9C=CC(=C4)[N@@]69)c%10ccccc%10; c1ccc(cc
    1)c2c3ccc4n3[Mn]56n7c(ccc7c(c8[n+]5c(c4)
    C=C8)c9ccccc9)cc1[n+]6c2C=C1; c45ccc6C(c
    1ccccc1)=C7C=CC=8C=C2N9C(C=C2)=C(C3=[N+]
    (C(C=C3)=C4)[Mn]9(n56)[N+]7=8)c%10ccccc%
    10    		 [5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese
    37060
    SMV
    CHEMBL2441348
    ZINC000000166060    		 1 C5 H5 N S2 InChI=1S/C5H5NS2/c6-5(7)4
    -2-1-3-8-4/h1-3H,(H2,6,7);
    HDXYHAPUCGQOBX-UHFFFAOYSA-N    		 NC(=S)c1sccc1; c1cc(sc1)C(=S)N thiophene-2-carbothioamide
    37061
    SMW    		 1 C51 H92 N4 O18 P2 InChI=1S/C51H92N4O18P2/c1
    -3-5-7-9-11-13-15-17-19-2
    1-23-25-27-29-31-33-45(56
    )67-37-41(71-46(57)34-32-
    30-28-26-24-22-20-18-16-1
    4-12-10-8-6-4-2)38-69-75(
    65,66,70-39-42(52)50(60)6
    1)73-74(63,64)68-40-43-47
    (58)48(59)49(72-43)55-36-
    35-44(53)54-51(55)62/h17-
    20,35-36,41-43,47-49,58-5
    9,65-66H,3-16,21-34,37-40
    ,52H2,1-2H3,(H,60,61)(H,6
    3,64)(H2,53,54,62)/b19-17
    -,20-18-/t41-,42+,43-,47-
    ,48-,49-/m1/s1;
    SMGJVPWANUHLFX-OTXLWCCGSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(O)(OCC
    (C(=O)O)N)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=
    NC2=O)N)O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CC
    CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(O)(O)
    (OC[C@@H](C(=O)O)N)OP(=O)(O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O
    C(=O)CCCCCCC/C=C\CCCCCCCC; CCCCCCCCC=CCC
    CCCCCC(=O)OC[CH](CO[P](O)(O)(OC[CH](N)C(
    O)=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]
    1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC=CCCCCC
    CCC; CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO
    [P](O)(O)(OC[C@H](N)C(O)=O)O[P](O)(=O)OC
    [C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC
    2=O)N)OC(=O)CCCCCCC\C=C/CCCCCCCC    		 (2S)-2-amino-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-dihydroxy-lambda^5-phosphanyl]oxy-propanoic acid;
    (2~{S})-2-azanyl-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[(2~{R})-2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propoxy]-bis(oxidanyl)-$l^{5}-phosphanyl]oxy-propanoic acid
    37062
    SMX
    CHEMBL1146
    DB01326
    ZINC000003830394    		 4 C18 H18 N6 O5 S2 InChI=1S/C18H18N6O5S2/c1-
    23-18(20-21-22-23)31-8-10
    -7-30-16-11(15(27)24(16)1
    2(10)17(28)29)19-14(26)13
    (25)9-5-3-2-4-6-9/h2-6,11
    ,13,16,25H,7-8H2,1H3,(H,1
    9,26)(H,28,29)/t11-,13-,1
    6-/m1/s1;
    OLVCFLKTBJRLHI-AXAPSJFSSA-N    		 Cn1nnnc1SCC2=C(N3[CH](SC2)[CH](NC(=O)[CH
    ](O)c4ccccc4)C3=O)C(O)=O; Cn1c(nnn1)SCC2
    =C(N3[C@@H]([C@@H](C3=O)NC(=O)C(c4ccccc4
    )O)SC2)C(=O)O; Cn1nnnc1SCC2=C(N3[C@H](SC
    2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)
    =O; Cn1c(nnn1)SCC2=C(N3C(C(C3=O)NC(=O)C(
    c4ccccc4)O)SC2)C(=O)O; O=C(O)C=2N4C(=O)C
    (NC(=O)C(O)c1ccccc1)C4SCC=2CSc3nnnn3C    		 (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
    CEFAMANDOLE, free form
    37063
    SMY
    CHEMBL1235979
    ZINC000058655518    		 3 C22 H26 N6 O S InChI=1S/C22H26N6OS/c1-14
    -20-19(12-30-14)25-13-26-
    21(20)27-6-8-28(9-7-27)22
    (29)17(23)10-15-11-24-18-
    5-3-2-4-16(15)18/h2-5,11,
    13-14,17,24H,6-10,12,23H2
    ,1H3/t14-,17+/m0/s1;
    JGLUXTFIRPYAQV-WMLDXEAASA-N    		 C[C@@H]1SCc2ncnc(N3CCN(CC3)C(=O)[C@H](N)
    Cc4c[nH]c5ccccc45)c12; O=C(N3CCN(c1ncnc2
    c1C(SC2)C)CC3)C(N)Cc5c4ccccc4nc5; C[C@H]
    1c2c(ncnc2N3CCN(CC3)C(=O)[C@@H](Cc4c[nH]
    c5c4cccc5)N)CS1; CC1c2c(ncnc2N3CCN(CC3)C
    (=O)C(Cc4c[nH]c5c4cccc5)N)CS1; C[CH]1SCc
    2ncnc(N3CCN(CC3)C(=O)[CH](N)Cc4c[nH]c5cc
    ccc45)c12    		 (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine
    37064
    SMZ
    CHEMBL106516
    ZINC000006019622    		 2 C7 H15 N3 O2 S InChI=1S/C7H15N3O2S/c1-13
    -7(9)10-4-2-3-5(8)6(11)12
    /h5H,2-4,8H2,1H3,(H2,9,10
    )(H,11,12)/t5-/m0/s1;
    NGVMVBQRKZPFLB-YFKPBYRVSA-N    		 [H]/N=C(/NCCC[C@@H](C(=O)O)N)\SC; CSC(=N
    )NCCC[CH](N)C(O)=O; CSC(=N)NCCC[C@H](N)C
    (O)=O; O=C(O)C(N)CCCNC(=[N@H])SC; [H]N=C
    (NCCCC(C(=O)O)N)SC    		 N~5~-[(E)-imino(methylsulfanyl)methyl]-L-ornithine;
    S-methyl-L-thiocitrulline
    37065
    SN0
    DB08554    		 22 C9 H15 N O5 InChI=1S/C9H15NO5/c1-2-3-
    6(9(14)15)10-7(11)4-5-8(1
    2)13/h6H,2-5H2,1H3,(H,10,
    11)(H,12,13)(H,14,15)/t6-
    /m0/s1;
    HRAPDLBXHOBAKA-LURJTMIESA-N    		 CCC[C@H](NC(=O)CCC(O)=O)C(O)=O; CCCC(C(=
    O)O)NC(=O)CCC(=O)O; CCC[C@@H](C(=O)O)NC(
    =O)CCC(=O)O; O=C(NC(C(=O)O)CCC)CCC(=O)O;
    CCC[CH](NC(=O)CCC(O)=O)C(O)=O    		 N-(3-CARBOXYPROPANOYL)-L-NORVALINE
    37066
    SN1
    CHEMBL1235981
    DB01704
    ZINC000002043461    		 1 C9 H8 O4 InChI=1S/C9H8O4/c10-7-3-1
    -6(8(11)5-7)2-4-9(12)13/h
    1-5,10-11H,(H,12,13)/b4-2
    +;
    HGEFWFBFQKWVMY-DUXPYHPUSA-N    		 c1cc(c(cc1O)O)C=CC(=O)O; OC(=O)C=Cc1ccc(
    O)cc1O; OC(=O)\C=C\c1ccc(O)cc1O; O=C(O)/
    C=C/c1ccc(O)cc1O; c1cc(c(cc1O)O)\C=C\C(=
    O)O    		 2,4-DIHYDROXY-TRANS CINNAMIC ACID
    37067
    SN2
    CHEMBL281812
    DB03228
    ZINC000003930679    		 3 C11 H12 Cl2 N4 O5 InChI=1S/C11H12Cl2N4O5/c1
    2-1-3-15(4-2-13)9-5-7(11(
    14)18)8(16(19)20)6-10(9)1
    7(21)22/h5-6H,1-4H2,(H2,1
    4,18);
    DQMALWRRERBILB-UHFFFAOYSA-N    		 c1c(c(cc(c1N(CCCl)CCCl)[N+](=O)[O-])[N+]
    (=O)[O-])C(=O)N; [O-][N+](=O)c1c(cc(N(CC
    Cl)CCCl)c(c1)[N+]([O-])=O)C(=O)N; NC(=O)
    c1cc(N(CCCl)CCCl)c(cc1[N+]([O-])=O)[N+](
    [O-])=O    		 5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE
    37068
    SN3
    ZINC000058638570    		 1 C26 H43 Cl N6 O10 S InChI=1S/C26H43ClN6O10S/c
    1-13(2)21(27)22(31-24(37)
    20(42-3)12-43-44(39,40)41
    )25(38)33-16-10-19(35)18(
    34)9-15(16)8-17(33)23(36)
    30-6-4-14-5-7-32(11-14)26
    (28)29/h5,13,15-22,34-35H
    ,4,6-12H2,1-3H3,(H3,28,29
    )(H,30,36)(H,31,37)(H,39,
    40,41)/t15-,16+,17+,18+,1
    9+,20-,21-,22-/m1/s1;
    BVKDJAALSHFQTE-WNZJUFNWSA-N    		 O=S(=O)(O)OCC(OC)C(=O)NC(C(=O)N2C(C(=O)N
    CCC1=CCN(C(=[N@H])N)C1)CC3CC(O)C(O)CC23)
    C(Cl)C(C)C; CO[CH](CO[S](O)(=O)=O)C(=O)N
    [CH]([CH](Cl)C(C)C)C(=O)N1[CH]2C[CH](O)[
    CH](O)C[CH]2C[CH]1C(=O)NCCC3=CCN(C3)C(N)
    =N; [H]/N=C(\N)/N1CC=C(C1)CCNC(=O)[C@@H]
    2C[C@@H]3C[C@@H]([C@H](C[C@@H]3N2C(=O)[C
    @@H]([C@@H](C(C)C)Cl)NC(=O)[C@@H](COS(=O
    )(=O)O)OC)O)O; CC(C)C(C(C(=O)N1C2CC(C(CC
    2CC1C(=O)NCCC3=CCN(C3)C(=N)N)O)O)NC(=O)C
    (COS(=O)(=O)O)OC)Cl; CO[C@H](CO[S](O)(=O
    )=O)C(=O)N[C@H]([C@H](Cl)C(C)C)C(=O)N1[C
    @H]2C[C@H](O)[C@@H](O)C[C@H]2C[C@H]1C(=O
    )NCCC3=CCN(C3)C(N)=N    		 (R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-CARBAMIMIDOYL-2,5-DIHYDRO-1H-PYRROL-3-YL)ETHYLCARBAMOYL)-5,6-DIHYDROXYOCTA HYDRO-1H-INDOL-1-YL)-3-CHLORO-4-METHYL-1-OXOPENTAN-2-YLAMINO)-2-METHOXY-3-OXOPROPYL HYDROGEN SULFATE;
    CHLORODYSINOSIN
    37069
    SN4
    ZINC000000124413    		 1 C7 H8 N2 O S InChI=1S/C7H8N2OS/c1-10-6
    -3-2-5(4-9-6)7(8)11/h2-4H
    ,1H3,(H2,8,11);
    YAKXWVMVPOHRGZ-UHFFFAOYSA-N    		 COc1ccc(cn1)C(N)=S; COc1ccc(cn1)C(=S)N 6-methoxypyridine-3-carbothioamide
    37070
    SN5
    ZINC000013510277    		 6 C8 H15 N O5 S InChI=1S/C8H15NO5S/c1-3(1
    5)9-5-7(12)6(11)4(2-10)14
    -8(5)13/h4-8,10-13H,2H2,1
    H3,(H,9,15)/t4-,5-,6-,7-,
    8-/m1/s1;
    BIHKKHHUWVSGSD-FMDGEEDCSA-N    		 CC(=S)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)
    [C@@H]1O; S=C(NC1C(O)C(O)C(OC1O)CO)C; CC
    (=S)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)
    CO)O)O; CC(=S)NC1C(C(C(OC1O)CO)O)O; CC(=
    S)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O    		 2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose;
    N-ethanethioyl-beta-D-glucosamine;
    2-deoxy-2-(ethanethioylamino)-beta-D-glucose;
    2-deoxy-2-(ethanethioylamino)-D-glucose;
    2-deoxy-2-(ethanethioylamino)-glucose
    37071
    SN6
    CHEMBL287331
    ZINC000029230697    		 0 C29 H27 N5 O InChI=1S/C29H25N5O/c1-33-
    18-15-25(16-19-33)30-22-1
    1-13-24(14-12-22)32-29(35
    )21-7-9-23(10-8-21)31-27-
    17-20-34(2)28-6-4-3-5-26(
    27)28/h3-20H,1-2H3,(H,32,
    35)/p+2;
    PMCURUPNDHFYCG-UHFFFAOYSA-P    		 C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3
    )Nc4cc[n+](c5c4cccc5)C; O=C(Nc2ccc(Nc1cc
    [n+](cc1)C)cc2)c3ccc(cc3)Nc5c4c(cccc4)[n
    +](cc5)C; C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(N
    c4cc[n+](C)c5ccccc45)cc3)cc2)cc1    		 1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLINIUM)AMINO)BENZAMIDO]ANILINO]PYRIDINIUM;
    SN6999
    37072
    SN7
    CHEMBL1235984
    ZINC000001704486    		 0 C29 H29 N7 O InChI=1S/C29H27N7O/c1-35-
    14-11-22(12-15-35)32-20-4
    -6-21(7-5-20)34-29(37)24-
    9-8-23(18-26(24)31)33-27-
    13-16-36(2)28-10-3-19(30)
    17-25(27)28/h3-18H,30H2,1
    -2H3,(H3,31,34,37)/p+2;
    DOZAHXWWOPAJKW-UHFFFAOYSA-P    		 C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3
    N)Nc4cc[n+](c5c4cc(cc5)N)C; C[n+]1ccc(Nc
    2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc4
    5)cc3N)cc2)cc1; O=C(Nc2ccc(Nc1cc[n+](cc1
    )C)cc2)c3ccc(cc3N)Nc5c4c(ccc(c4)N)[n+](c
    c5)C    		 4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMIDO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE;
    SN7167
    37073
    SN8    		 0 C30 H47 N5 O InChI=1S/C30H47N5O/c1-21-
    4-13-29-27(20-21)28(16-19
    -35(29)3)32-24-7-5-22(6-8
    -24)30(36)33-25-11-9-23(1
    0-12-25)31-26-14-17-34(2)
    18-15-26/h4,13,16,20,22-2
    6,31-32H,5-12,14-15,17-19
    H2,1-3H3,(H,33,36)/t22?,2
    3-,24?,25+;
    VJDMGOLLSXKCPI-DHBIPOTOSA-N    		 Cc1ccc2c(c1)C(=CCN2C)NC3CCC(CC3)C(=O)NC4
    CCC(CC4)NC5CCN(CC5)C; CN1CCC(CC1)N[C@@H]
    2CC[C@@H](CC2)NC(=O)[C@@H]3CC[C@H](CC3)N
    C4=CCN(C)c5ccc(C)cc45; CN1CCC(CC1)N[CH]2
    CC[CH](CC2)NC(=O)[CH]3CC[CH](CC3)NC4=CCN
    (C)c5ccc(C)cc45; O=C(NC2CCC(NC1CCN(C)CC1
    )CC2)C5CCC(NC=4c3cc(ccc3N(C)CC=4)C)CC5    		 1,6-DIMETHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM;
    SN8315
    37074
    SN9    		 0 C30 H47 N5 O2 InChI=1S/C30H47N5O2/c1-34
    -18-15-25(16-19-34)31-22-
    11-13-24(14-12-22)33-30(3
    6)21-7-9-23(10-8-21)32-27
    -17-20-35(2)29-26(27)5-4-
    6-28(29)37-3/h4-6,17,21-2
    5,31-32H,7-16,18-20H2,1-3
    H3,(H,33,36)/t21-,22-,23+
    ,24?;
    LXOIZJXCTNTVJO-XQINFXQGSA-N    		 COc1cccc2C(=CCN(C)c12)N[C@@H]3CC[C@@H](C
    C3)C(=O)N[C@@H]4CC[C@H](CC4)NC5CCN(C)CC5
    ; CN1CCC(CC1)NC2CCC(CC2)NC(=O)C3CCC(CC3)
    NC4=CCN(c5c4cccc5OC)C; COc1cccc2C(=CCN(C
    )c12)N[CH]3CC[CH](CC3)C(=O)N[CH]4CC[CH](
    CC4)NC5CCN(C)CC5; O=C(NC2CCC(NC1CCN(C)CC
    1)CC2)C5CCC(NC=4c3cccc(OC)c3N(C)CC=4)CC5    		 8-METHOXY-1-METHYL-4-(4-(4-(1-METHYLPYRIDINIUM-4-YLAMINO)PHENYLCARBAMOYL)PHENYLAMINO)QUINOLINIUM;
    SN8224
    37075
    SNA
    DB03557    		 1 C32 H41 F4 N5 O13 P2 S InChI=1S/C32H41F4N5O13P2S
    /c33-31(34,55(49,50)51)20
    -9-5-18(6-10-20)14-22(29(
    47)38-13-3-1-2-4-25(42)40
    -24(17-57)28(37)46)41-30(
    48)23(16-27(44)45)39-26(4
    3)15-19-7-11-21(12-8-19)3
    2(35,36)56(52,53)54/h5-12
    ,22-24,57H,1-4,13-17H2,(H
    2,37,46)(H,38,47)(H,39,43
    )(H,40,42)(H,41,48)(H,44,
    45)(H2,49,50,51)(H2,52,53
    ,54)/t22-,23?,24?/m0/s1;
    JNKZDIBIDJQPGC-BOMBAVFCSA-N    		 c1cc(ccc1CC(C(=O)NCCCCCC(=O)NC(CS)C(=O)N
    )NC(=O)C(CC(=O)O)NC(=O)Cc2ccc(cc2)C(F)(F
    )P(=O)(O)O)C(F)(F)P(=O)(O)O; FC(F)(c1ccc
    (cc1)CC(=O)NC(C(=O)NC(C(=O)NCCCCCC(=O)NC
    (C(=O)N)CS)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C
    C(=O)O)P(=O)(O)O; NC(=O)C(CS)NC(=O)CCCCC
    NC(=O)[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O
    )NC(=O)[CH](CC(O)=O)NC(=O)Cc2ccc(cc2)C(F
    )(F)[P](O)(O)=O; NC(=O)C(CS)NC(=O)CCCCCN
    C(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O
    )NC(=O)[C@H](CC(O)=O)NC(=O)Cc2ccc(cc2)C(
    F)(F)[P](O)(O)=O; c1cc(ccc1C[C@@H](C(=O)
    NCCCCCC(=O)N[C@H](CS)C(=O)N)NC(=O)C(CC(=
    O)O)NC(=O)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(
    F)(F)P(=O)(O)O    		 N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)-PENTYLCARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYL}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ACETYLAMINO}-SUCCINAMIC ACID
    37076
    SNB
    CHEMBL1083185
    DB08555    		 1 C16 H13 Br Cl N O InChI=1S/C16H13BrClNO/c1-
    20-15-8-10-5-6-19-16(13(1
    0)9-14(15)18)11-3-2-4-12(
    17)7-11/h2-4,7-9H,5-6H2,1
    H3;
    IKGXHBGCVQTQBH-UHFFFAOYSA-N    		 Brc3cccc(C1=NCCc2cc(OC)c(Cl)cc12)c3; COc
    1cc2c(cc1Cl)C(=NCC2)c3cccc(c3)Br; COc1cc
    2CCN=C(c3cccc(Br)c3)c2cc1Cl    		 1-(3-BROMOPHENYL)-7-CHLORO-6-METHOXY-3,4-DIHYDROISOQUINOLINE
    37077
    SNC
    CHEMBL300676    		 0 C3 H6 N2 O3 S InChI=1S/C3H6N2O3S/c4-2(3
    (6)7)1-9-5-8/h2H,1,4H2,(H
    ,6,7)/t2-/m0/s1;
    XOWVFANEOZMPKG-REOHCLBHSA-N    		 N[C@@H](CSN=O)C(O)=O; C(C(C(=O)O)N)SN=O;
    N[CH](CSN=O)C(O)=O; C([C@@H](C(=O)O)N)S
    N=O; O=C(O)C(N)CSN=O    		 S-NITROSO-CYSTEINE
    37078
    SND
    DB03893    		 21 C21 H27 N7 O13 P2 S InChI=1S/C21H27N7O13P2S/c
    22-17-12-19(25-7-24-17)28
    (8-26-12)21-16(32)14(30)1
    1(40-21)6-38-43(35,36)41-
    42(33,34)37-5-10-13(29)15
    (31)20(39-10)27-3-1-2-9(4
    -27)18(23)44/h1-4,7-8,10-
    11,13-16,20-21,29-32H,5-6
    H2,(H5-,22,23,24,25,33,34
    ,35,36,44)/t10-,11-,13-,1
    4-,15-,16-,20-,21-/m1/s1;
    UQYPZLRUJKCREN-NNYOXOHSSA-N    		 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP
    (=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O
    )O)C(=S)N; c1cc(c[n+](c1)[C@H]2[C@@H]([C
    @@H]([C@H](O2)COP(=O)([O-])O[P@@](=O)(O)
    OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4n
    cnc5N)O)O)O)O)C(=S)N; NC(=S)c1ccc[n+](c1
    )[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; NC(=S)c1ccc[
    n+](c1)[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    		 THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE
    37079
    SNE
    ZINC000001599726    		 8 C10 H16 InChI=1S/C10H16/c1-7(2)10
    -5-4-8(3)9(10)6-10/h7,9H,
    3-6H2,1-2H3/t9-,10-/m0/s1;
    NDVASEGYNIMXJL-UWVGGRQHSA-N    		 CC(C)[C]12CCC(=C)[CH]1C2; CC(C)C12CCC(=C
    )C1C2; C=C1/CCC2(C(C)C)CC12; CC(C)[C@@]1
    2CCC(=C)[C@@H]1C2    		 Sabinene;
    (1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane
    37080
    SNF    		 1 C15 H16 N4 Ni InChI=1S/C15H16N4.Ni/c1-1
    3(19-12-15-7-3-5-9-18-15)
    10-16-11-14-6-2-4-8-17-14
    ;/h2-9,11-13H,10H2,1H3;/b
    16-11+,19-12+;/t13-;/m1./
    s1;
    YWFIBUKMYHZULK-UBTITEMDSA-N    		 [Ni]|1|2|3|N(=Cc4ccccn|14)C[C@@H](C)N|2=
    Cc5ccccn|35; C[C@@H]1C[N]2=CC3=[N]([Ni]2
    4[N]1=CC5=CC=CC=[N]45)C=CC=C3; [Ni]|1|2|
    3|N(=Cc4ccccn|14)C[CH](C)N|2=Cc5ccccn|35
    ; CC1C[N]2=CC3=[N]([Ni]24[N]1=CC5=CC=CC=
    [N]45)C=CC=C3; c5n2c(C=N3CC(N4=Cc1ccccn1
    [Ni]234)C)ccc5    		 (N1E, N2E)-N1, N2-bis(pyridine-2-ylmethylene)propane-1,2-diamine, nickel(II) salt
    37081
    SNG    		 6 C9 H17 N O5 Se InChI=1S/C9H17NO5Se/c1-4(
    12)10-6-8(14)7(13)5(3-11)
    15-9(6)16-2/h5-9,11,13-14
    H,3H2,1-2H3,(H,10,12)/t5-
    ,6-,7-,8-,9+/m1/s1;
    AZZZNYGPGINRNT-OKNNCHMLSA-N    		 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1
    [Se]C)CO)O)O; C[Se][CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1NC(C)=O; C[Se][C@@H]1O[C@H](
    CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O; CC(=O
    )NC1C(C(C(OC1[Se]C)CO)O)O; O=C(NC1C(O)C(
    O)C(OC1[Se]C)CO)C    		 methyl 2-acetamido-2-deoxy-1-seleno-beta-D-glucopyranoside;
    METHYL 2-ACETAMIDO-1,2-DIDEOXY-1-SELENO-BETA-D-GLUCOPYRANOSIDE;
    methyl 2-acetamido-2-deoxy-1-seleno-beta-D-glucoside;
    methyl 2-acetamido-2-deoxy-1-seleno-D-glucoside;
    methyl 2-acetamido-2-deoxy-1-seleno-glucoside
    37082
    SNH
    DB08556
    ZINC000016051918    		 2 C19 H17 N O5 S3 InChI=1S/C19H17NO5S3/c1-1
    0-4-7-17(11(2)8-10)28(24,
    25)20-13-9-16(27-18(13)19
    (22)23)15-6-5-14(26-15)12
    (3)21/h4-9,20H,1-3H3,(H,2
    2,23);
    CMHHNHDPPWDNAH-UHFFFAOYSA-N    		 CC(=O)c1sc(cc1)c2sc(C(O)=O)c(N[S](=O)(=O
    )c3ccc(C)cc3C)c2; Cc1ccc(c(c1)C)S(=O)(=O
    )Nc2cc(sc2C(=O)O)c3ccc(s3)C(=O)C; O=C(O)
    c2sc(cc2NS(=O)(=O)c1ccc(cc1C)C)c3sc(C(=O
    )C)cc3    		 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID
    37083
    SNI
    DB02753    		 3 C10 H12 N4 O4 Se InChI=1S/C10H12N4O4Se/c15
    -1-4-6(16)7(17)10(18-4)14
    -3-13-5-8(14)11-2-12-9(5)
    19/h2-4,6-7,10,15-17H,1H2
    ,(H,11,12,19)/t4-,6-,7-,1
    0-/m1/s1;
    MXLAAGNIPFEHEI-KQYNXXCUSA-N    		 c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=[Se];
    OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=[Se]
    )NC=Nc23; c1nc2c(n1[C@H]3[C@@H]([C@@H]([
    C@H](O3)CO)O)O)N=CNC2=[Se]; [Se]=C1c2ncn
    (c2N=CN1)C3OC(C(O)C3O)CO; OC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O)n2cnc3C(=[Se])NC=Nc23    		 9-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YL)-1,9-DIHYDRO-PURINE-6-THIONE;
    SELENOINOSINE
    37084
    SNJ
    CHEMBL223155
    ZINC000018158601    		 1 C15 H12 N2 O InChI=1S/C15H12N2O/c18-15
    -11-14(12-7-3-1-4-8-12)16
    -17(15)13-9-5-2-6-10-13/h
    1-10H,11H2;
    MZKALFCNIJHTJG-UHFFFAOYSA-N    		 O=C1CC(=NN1c2ccccc2)c3ccccc3; c1ccc(cc1)
    C2=NN(C(=O)C2)c3ccccc3    		 2,5-diphenyl-4~{H}-pyrazol-3-one
    37085
    SNK    		 0 C8 H11 N3 O3 S InChI=1S/C8H11N3O3S/c1-4(
    12)15-7-6(10-3-11-7)2-5(9
    )8(13)14/h3,5H,2,9H2,1H3,
    (H,10,11)(H,13,14)/t5-/m1
    /s1;
    ARAQDIDMFIPYQR-RXMQYKEDSA-N    		 CC(=O)Sc1nc[nH]c1C[C@@H](N)C(O)=O; CC(=O
    )Sc1c([nH]cn1)C[C@H](C(=O)O)N; CC(=O)Sc1
    nc[nH]c1C[CH](N)C(O)=O; CC(=O)Sc1c([nH]c
    n1)CC(C(=O)O)N    		 (2~{R})-2-azanyl-3-(4-ethanoylsulfanyl-1~{H}-imidazol-5-yl)propanoic acid
    37086
    SNL
    CHEMBL1393
    DB00421
    ZINC000003861599    		 11 C24 H32 O4 S InChI=1S/C24H32O4S/c1-14(
    25)29-19-13-15-12-16(26)4
    -8-22(15,2)17-5-9-23(3)18
    (21(17)19)6-10-24(23)11-7
    -20(27)28-24/h12,17-19,21
    H,4-11,13H2,1-3H3/t17-,18
    -,19+,21+,22-,23-,24+/m0/
    s1;
    LXMSZDCAJNLERA-ZHYRCANASA-N    		 CC(=O)S[CH]1CC2=CC(=O)CC[C]2(C)[CH]3CC[C
    ]4(C)[CH](CC[C]45CCC(=O)O5)[CH]13; CC(=O
    )S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@
    @]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13;
    O=C5OC4(C3(C(C2C(SC(=O)C)CC1=CC(=O)CCC1
    (C)C2CC3)CC4)C)CC5; CC(=O)SC1CC2=CC(=O)C
    CC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C; CC(
    =O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@
    @H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5
    )C    		 SPIRONOLACTONE;
    17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21- CARBOXYLIC ACID;
    GAMMA-LACTONE ACETATE
    37087
    SNM
    ZINC000001677416    		 0 C5 H11 N O3 InChI=1S/C5H11NO3/c1-6(2)
    4(3-7)5(8)9/h4,7H,3H2,1-2
    H3,(H,8,9)/t4-/m0/s1;
    UHOZUUWRLMQQBZ-BYPYZUCNSA-N    		 CN(C)[CH](CO)C(O)=O; CN(C)[C@@H](CO)C(=O
    )O; CN(C)C(CO)C(=O)O; CN(C)[C@@H](CO)C(O
    )=O    		 N,N-dimethyl-L-serine
    37088
    SNN
    DB03487
    ZINC000005134830    		 2 C4 H6 N2 O2 InChI=1S/C4H6N2O2/c5-2-1-
    3(7)6-4(2)8/h2H,1,5H2,(H,
    6,7,8)/t2-/m0/s1;
    YDNMHDRXNOHCJH-REOHCLBHSA-N    		 C1[C@@H](C(=O)NC1=O)N; C1C(C(=O)NC1=O)N;
    N[C@H]1CC(=O)NC1=O; O=C1NC(=O)C(N)C1; N
    [CH]1CC(=O)NC1=O    		 L-3-AMINOSUCCINIMIDE
    37089
    SNO
    DB04782
    ZINC000001020828    		 15 C8 H7 N O3 InChI=1S/C8H7NO3/c10-9(11
    )7-3-1-6(2-4-7)8-5-12-8/h
    1-4,8H,5H2/t8-/m1/s1;
    YKIUTLHCSNCTDZ-MRVPVSSYSA-N    		 c1cc(ccc1C2CO2)[N+](=O)[O-]; c1cc(ccc1[C
    @H]2CO2)[N+](=O)[O-]; [O-][N+](=O)c1ccc(
    cc1)[CH]2CO2; [O-][N+](=O)c1ccc(cc1)[C@H
    ]2CO2; [O-][N+](=O)c1ccc(cc1)C2OC2    		 (S)-PARA-NITROSTYRENE OXIDE;
    (2S)-2-(4-NITROPHENYL)OXIRANE
    37090
    SNP
    CHEMBL452861
    ZINC000000056556    		 8 C16 H21 N O2 InChI=1S/C16H21NO2/c1-12(
    2)17-10-14(18)11-19-16-9-
    5-7-13-6-3-4-8-15(13)16/h
    3-9,12,14,17-18H,10-11H2,
    1-2H3/t14-/m0/s1;
    AQHHHDLHHXJYJD-AWEZNQCLSA-N    		 CC(C)NC[CH](O)COc1cccc2ccccc12; CC(C)NC[
    C@@H](COc1cccc2c1cccc2)O; CC(C)NC[C@H](O
    )COc1cccc2ccccc12; CC(C)NCC(COc1cccc2c1c
    ccc2)O; OC(CNC(C)C)COc2cccc1ccccc12    		 1-(ISOPROPYLAMINO)-3-(1-NAPHTHYLOXY)-2-PROPANOL;
    S-PROPRANOLOL
    37091
    SNQ
    CHEMBL1406326
    ZINC000000150791    		 3 C11 H9 N3 InChI=1S/C11H9N3/c12-8-9-
    7-10(13)3-4-11(9)14-5-1-2
    -6-14/h1-7H,13H2;
    VDMUMLCWGQEGDZ-UHFFFAOYSA-N    		 Nc1ccc(n2cccc2)c(c1)C#N; c1ccn(c1)c2ccc(
    cc2C#N)N    		 5-azanyl-2-pyrrol-1-yl-benzenecarbonitrile
    37092
    SNR
    DB02674    		 4 C9 H14 N2 O3 S InChI=1S/C9H14N2O3S/c12-7
    (13)3-1-2-6-8-5(4-15-6)10
    -9(14)11-8/h5-6,8H,1-4H2,
    (H,12,13)(H2,10,11,14)/t5
    -,6-,8-/m0/s1;
    AINAXQHKYSZESH-HAFWLYHUSA-N    		 OC(=O)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12;
    C1[C@H]2[C@@H]([C@@H](S1)CCCC(=O)O)NC(=
    O)N2; C1C2C(C(S1)CCCC(=O)O)NC(=O)N2; OC(
    =O)CCC[CH]1SC[CH]2NC(=O)N[CH]12; O=C1NC2
    C(SCC2N1)CCCC(=O)O    		 NORBIOTIN;
    4-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-BUTYRIC ACID
    37093
    SNS
    ZINC000058633593    		 0 C27 H31 F2 N5 O2 InChI=1S/C27H31F2N5O2/c28
    -20-5-9-33(16-20)11-7-26(
    35)30-22-3-1-18-13-19-2-4
    -23(15-25(19)32-24(18)14-
    22)31-27(36)8-12-34-10-6-
    21(29)17-34/h1-4,13-15,20
    -21H,5-12,16-17H2,(H,30,3
    5)(H,31,36)/t20-,21-/m0/s
    1;
    LWWRDCOEZPEHNJ-SFTDATJTSA-N    		 F[CH]1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN
    5CC[CH](F)C5)cc4nc3c2)C1; F[C@H]1CCN(CCC
    (=O)Nc2ccc3cc4ccc(NC(=O)CCN5CC[C@H](F)C5
    )cc4nc3c2)C1; c1cc(cc2c1cc3ccc(cc3n2)NC(
    =O)CCN4CCC(C4)F)NC(=O)CCN5CCC(C5)F; c1cc
    (cc2c1cc3ccc(cc3n2)NC(=O)CC[N@]4CC[C@@H]
    (C4)F)NC(=O)CC[N@]5CC[C@@H](C5)F; O=C(Nc
    4cc3nc2cc(NC(=O)CCN1CCC(F)C1)ccc2cc3cc4)
    CCN5CCC(F)C5    		 3,6-bis(3-(3'-(S)-fluoropyrrolindino)propionamido)acridine;
    N,N'-acridine-3,6-diylbis{3-[(3S)-3-fluoropyrrolidin-1-yl]propanamide}
    37094
    SNT
    CHEMBL515916
    ZINC000019893370    		 1 C23 H27 N5 InChI=1S/C23H27N5/c1-19-2
    3(20(2)28(25-19)22-11-7-4
    -8-12-22)17-24-27-15-13-2
    6(14-16-27)18-21-9-5-3-6-
    10-21/h3-12,17H,13-16,18H
    2,1-2H3/b24-17+;
    FOORCIAZMIWALX-JJIBRWJFSA-N    		 Cc1c(c(n(n1)c2ccccc2)C)C=NN3CCN(CC3)Cc4c
    cccc4; N(=C/c1c(n(nc1C)c2ccccc2)C)\N3CCN
    (CC3)Cc4ccccc4; Cc1nn(c2ccccc2)c(C)c1C=N
    N3CCN(CC3)Cc4ccccc4; Cc1c(c(n(n1)c2ccccc
    2)C)/C=N/N3CCN(CC3)Cc4ccccc4; Cc1nn(c2cc
    ccc2)c(C)c1\C=N\N3CCN(CC3)Cc4ccccc4    		 (E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanimine;
    SANT-1
    37095
    SNU
    ZINC000000159039    		 6 C10 H10 N2 InChI=1S/C10H10N2/c11-9-3
    -5-10(6-4-9)12-7-1-2-8-12
    /h1-8H,11H2;
    NHLHWHRXMZZWGA-UHFFFAOYSA-N    		 c1ccn(c1)c2ccc(cc2)N; Nc1ccc(cc1)n2cccc2
    ; c1(ccc(cc1)n2cccc2)N    		 4-(1H-pyrrol-1-yl)aniline
    37096
    SNV
    ZINC000020059395    		 1 C12 H19 N3 O InChI=1S/C12H19N3O/c13-11
    -3-1-2-4-12(11)15-7-5-14(
    6-8-15)9-10-16/h1-4,16H,5
    -10,13H2;
    YZRHRBADADYIFX-UHFFFAOYSA-N    		 c1ccc(c(c1)N)N2CCN(CC2)CCO; Nc1ccccc1N2C
    CN(CCO)CC2    		 2-[4-(2-aminophenyl)piperazin-1-yl]ethanol
    37097
    SNW
    ZINC000584905675    		 5 C11 H20 N2 O8 InChI=1S/C11H20N2O8/c12-7
    (15)2-1-5(10(18)19)13-4-1
    1(20)9(17)8(16)6(14)3-21-
    11/h5-6,8-9,13-14,16-17,2
    0H,1-4H2,(H2,12,15)(H,18,
    19)/t5-,6+,8+,9-,11+/m0/s
    1;
    SNIATPDKUZZXAT-VISRLPHGSA-N    		 NC(=O)CC[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@
    H](O)[C@@H]1O)C(O)=O; NC(=O)CC[CH](NC[C]
    1(O)OC[CH](O)[CH](O)[CH]1O)C(O)=O; C1[C@
    H]([C@H]([C@@H]([C@](O1)(CN[C@@H](CCC(=O
    )N)C(=O)O)O)O)O)O; C1C(C(C(C(O1)(CNC(CCC
    (=O)N)C(=O)O)O)O)O)O    		 Deoxyfructosylglutamine;
    santhopine
    37098
    SNX
    CHEMBL410448
    DB08557
    ZINC000024981153    		 1 C22 H23 N3 O3 InChI=1S/C22H23N3O3/c1-28
    -12-11-24-17-13-14(9-10-1
    5(17)22(23)27)25-18-6-3-2
    -5-16(18)21-19(25)7-4-8-2
    0(21)26/h2-3,5-6,9-10,13,
    24H,4,7-8,11-12H2,1H3,(H2
    ,23,27);
    XQKFKSJUBJPOLY-UHFFFAOYSA-N    		 COCCNc1cc(ccc1C(=O)N)n2c3ccccc3c4c2CCCC4
    =O; COCCNc1cc(ccc1C(N)=O)n2c3CCCC(=O)c3c
    4ccccc24; O=C(N)c1ccc(cc1NCCOC)n3c4c(c2C
    (=O)CCCc23)cccc4    		 2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide
    37099
    SNY
    CHEMBL225067
    ZINC000001530242    		 4 C11 H12 O4 InChI=1S/C11H12O4/c1-14-9
    -6-8(4-3-5-12)7-10(15-2)1
    1(9)13/h3-7,13H,1-2H3/b4-
    3+;
    CDICDSOGTRCHMG-ONEGZZNKSA-N    		 COc1cc(cc(c1O)OC)C=CC=O; COc1cc(cc(c1O)O
    C)/C=C/C=O; O=C\C=C\c1cc(OC)c(O)c(OC)c1;
    COc1cc(\C=C\C=O)cc(OC)c1O; COc1cc(C=CC=
    O)cc(OC)c1O    		 (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal;
    Sinapaldehyde
    37100
    SNZ    		 4 C15 H16 N2 O5 InChI=1S/C15H16N2O5/c18-1
    1-3-1-9(7-13(11)20)5-6-16
    -15(22)17-10-2-4-12(19)14
    (21)8-10/h1-4,7-8,18-21H,
    5-6H2,(H2,16,17,22);
    XPAUTCCLOUPUGJ-UHFFFAOYSA-N    		 N(c1cc(c(O)cc1)O)C(=O)NCCc2ccc(c(c2)O)O;
    Oc1ccc(CCNC(=O)Nc2ccc(O)c(O)c2)cc1O; c1
    cc(c(cc1CCNC(=O)Nc2ccc(c(c2)O)O)O)O    		 N-(3,4-dihydroxyphenyl)-N'-[2-(3,4-dihydroxyphenyl)ethyl]urea
    37101
    SO0    		 1 C23 H29 Cl2 N3 O5 InChI=1S/C23H29Cl2N3O5/c2
    4-15-4-5-19(18(25)9-15)33
    -12-20(30)28-10-14-2-1-3-
    17(14)21(28)23(32)27-16(1
    1-29)8-13-6-7-26-22(13)31
    /h4-5,9,13-14,16-17,21,29
    H,1-3,6-8,10-12H2,(H,26,3
    1)(H,27,32)/t13-,14-,16-,
    17-,21-/m0/s1;
    WFNOKGZUZOGKBO-ZEAPZOAHSA-N    		 c1cc(c(cc1Cl)Cl)OCC(=O)N2C[C@@H]3CCC[C@@
    H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO
    ; c1cc(c(cc1Cl)Cl)OCC(=O)N2CC3CCCC3C2C(=
    O)NC(CC4CCNC4=O)CO; OC[C@H](C[C@@H]1CCNC
    1=O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)
    COc4ccc(Cl)cc4Cl; OC[CH](C[CH]1CCNC1=O)N
    C(=O)[CH]2[CH]3CCC[CH]3CN2C(=O)COc4ccc(C
    l)cc4Cl; O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2C
    N1C(=O)COc1ccc(Cl)cc1Cl    		 (1S,3aR,6aS)-2-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide
    37102
    SO1    		 24 C27 H42 O8 InChI=1S/C27H42O8/c1-13(2
    )19-8-16-9-25(11-28)18-7-
    6-14(3)17(18)10-26(16,27(
    19,25)24(31)32)12-34-23-2
    1(30)20(29)22(33-5)15(4)3
    5-23/h11,13-23,29-30H,6-1
    0,12H2,1-5H3,(H,31,32)/t1
    4-,15-,16+,17-,18-,19?,20
    +,21+,22-,23-,25+,26+,27+
    /m1/s1;
    DIBGPTPYRVEPSP-OHFCZZTFSA-N    		 CC1CCC2C1CC3(C4CC(C3(C2(C4)C=O)C(=O)O)C(
    C)C)COC5C(C(C(C(O5)C)OC)O)O; CO[C@@H]1[C
    @@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@H](C)
    CC[C@H]4[C@]5(C[C@@H]2C[C@H](C(C)C)[C@@]
    35C(O)=O)C=O)[C@@H](O)[C@@H]1O; CO[CH]1[
    CH](C)O[CH](OC[C]23C[CH]4[CH](C)CC[CH]4[
    C]5(C[CH]2C[CH](C(C)C)[C]35C(O)=O)C=O)[C
    H](O)[CH]1O; O=C(O)C53C4(COC1OC(C(OC)C(O
    )C1O)C)CC2C(C)CCC2C3(C=O)CC4CC5C(C)C; C[
    C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@H]4CC([
    C@@]3([C@@]2(C4)C=O)C(=O)O)C(C)C)CO[C@H]
    5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O    		 [1R-(1.ALPHA.,3A.BETA.,4.BETA.,4A.BETA.,7.BETA.,7A.ALPHA.,8A.BETA.)]8A-[(6-DEOXY-4-O-METHYL-BETA-D-ALTROPYRANOSYLOXY)METHYL]-4-FORMYL-4,4A,5,6,7,7A,8,8A-OCTAHYDRO-7-METHYL-3-(1-METHYLETHYL)-1,4-METHANO-S-INDACENE-3A(1H)-CARBOXYLIC ACID;
    SORDARIN
    37103
    SO2
    CHEMBL1235997
    DB16426    		 1 O2 S InChI=1S/O2S/c1-3-2;
    RAHZWNYVWXNFOC-UHFFFAOYSA-N    		 O=[S]=O; O=S=O SULFUR DIOXIDE
    37104
    SO3    		 203 O3 S InChI=1S/H2O3S/c1-4(2)3/h
    (H2,1,2,3)/p-2;
    LSNNMFCWUKXFEE-UHFFFAOYSA-L    		 [O-][S]([O-])=O; [O-]S(=O)[O-]; [O-]S([O
    -])=O    		 SULFITE ION
    37105
    SO4
    DB14546    		 1887 O4 S InChI=1S/H2O4S/c1-5(2,3)4
    /h(H2,1,2,3,4)/p-2;
    QAOWNCQODCNURD-UHFFFAOYSA-L    		 [O-]S(=O)(=O)[O-]; [O-][S]([O-])(=O)=O;
    [O-]S([O-])(=O)=O    		 SULFATE ION
    37106
    SO5    		 7 C24 H40 N7 O21 P3 S InChI=1S/C24H40N7O21P3S/c
    1-12(56(44,45)46)23(36)47
    -7-6-26-14(32)4-5-27-21(3
    5)18(34)24(2,3)9-49-55(42
    ,43)52-54(40,41)48-8-13-1
    7(51-53(37,38)39)16(33)22
    (50-13)31-11-30-15-19(25)
    28-10-29-20(15)31/h10-13,
    16-18,22,33-34H,4-9H2,1-3
    H3,(H,26,32)(H,27,35)(H,4
    0,41)(H,42,43)(H2,25,28,2
    9)(H2,37,38,39)(H,44,45,4
    6)/t12-,13-,16-,17-,18+,2
    2-/m1/s1;
    BEMUOEZGNHFKKE-AGCMQPJKSA-N    		 C[CH](C(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(
    C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([C
    H](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)
    [S](O)(=O)=O; O=S(=O)(O)C(C)C(=O)OCCNC(C
    CNC(=O)C(C(C)(COP(O)(=O)OP(O)(=O)OCC3OC(
    n1cnc2c1ncnc2N)C(C3OP(O)(O)=O)O)C)O)=O;
    C[C@H](C(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C
    )(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H
    ]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)
    ncnc23)[S](O)(=O)=O; C[C@H](C(=O)OCCNC(=
    O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)
    (O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3
    c2ncnc3N)O)OP(=O)(O)O)O)S(=O)(=O)O; CC(C
    (=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)
    OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
    P(=O)(O)O)O)S(=O)(=O)O    		 (2~{R})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethoxy]-1-oxidanylidene-propane-2-sulfonic acid
    37107
    SO7
    ZINC000074122542    		 1 C14 H18 N2 O4 InChI=1S/C14H18N2O4/c1-15
    (20-3)14(18)10-8-13(17)16
    (9-10)11-4-6-12(19-2)7-5-
    11/h4-7,10H,8-9H2,1-3H3/t
    10-/m0/s1;
    VWFLYBRQMJSRBM-JTQLQIEISA-N    		 CN(C(=O)C1CC(=O)N(C1)c2ccc(cc2)OC)OC; CO
    N(C)C(=O)[C@@H]1CN(C(=O)C1)c2ccc(OC)cc2;
    CN(C(=O)[C@H]1CC(=O)N(C1)c2ccc(cc2)OC)O
    C; CON(C)C(=O)[CH]1CN(C(=O)C1)c2ccc(OC)c
    c2    		 (3~{S})-~{N}-methoxy-1-(4-methoxyphenyl)-~{N}-methyl-5-oxidanylidene-pyrrolidine-3-carboxamide
    37108
    SO8
    ZINC000584905669    		 1 C16 H25 N7 O4 InChI=1S/C16H25N7O4/c1-3-
    7(2)9(17)15(26)22-10-12(2
    5)8(4-24)27-16(10)23-6-21
    -11-13(18)19-5-20-14(11)2
    3/h5-10,12,16,24-25H,3-4,
    17H2,1-2H3,(H,22,26)(H2,1
    8,19,20)/t7-,8+,9-,10+,12
    +,16+/m0/s1;
    GWYBWPBDPROZEC-DTKXOMKJSA-N    		 CC[C@H](C)[C@@H](C(=O)N[C@@H]1[C@@H]([C@
    H](O[C@H]1n2cnc3c2ncnc3N)CO)O)N; CCC(C)C
    (C(=O)NC1C(C(OC1n2cnc3c2ncnc3N)CO)O)N; C
    C[C@H](C)[C@H](N)C(=O)N[C@@H]1[C@H](O)[C
    @@H](CO)O[C@H]1n2cnc3c(N)ncnc23; CC[CH](
    C)[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH]
    1n2cnc3c(N)ncnc23    		 2'-(L-ISOLEUCYL)AMINO-2'-DEOXYADENOSINE
    37109
    SO9
    CHEMBL5185144    		 2 C25 H26 N6 O2 S InChI=1S/C25H26N6O2S/c26-
    22(32)19-14-6-7-15(12-14)
    20(19)29-23-21-18(8-11-34
    -21)28-25(30-23)27-17-5-3
    -4-16(13-17)24(33)31-9-1-
    2-10-31/h3-8,11,13-15,19-
    20H,1-2,9-10,12H2,(H2,26,
    32)(H2,27,28,29,30)/t14-,
    15+,19+,20-/m1/s1;
    ALXDIYXXVBXYGK-VVVONTASSA-N    		 c1cc(cc(c1)Nc2nc3ccsc3c(n2)N[C@@H]4[C@@H
    ]5C[C@H]([C@@H]4C(=O)N)C=C5)C(=O)N6CCCC6
    ; NC(=O)[C@H]1[C@H]2C[C@H](C=C2)[C@H]1Nc
    3nc(Nc4cccc(c4)C(=O)N5CCCC5)nc6ccsc36; c
    1cc(cc(c1)Nc2nc3ccsc3c(n2)NC4C5CC(C4C(=O
    )N)C=C5)C(=O)N6CCCC6; NC(=O)[CH]1[CH]2C[
    CH](C=C2)[CH]1Nc3nc(Nc4cccc(c4)C(=O)N5CC
    CC5)nc6ccsc36; NC(=O)C1C2C=CC(C2)C1Nc1nc
    (nc2ccsc12)Nc1cc(ccc1)C(=O)N1CCCC1    		 (1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide
    37110
    SOA
    CHEMBL1235999
    DB03058
    ZINC000000331680    		 1 C7 H9 N O InChI=1S/C7H9NO/c8-7-4-2-
    1-3-6(7)5-9/h1-4,9H,5,8H2;
    VYFOAVADNIHPTR-UHFFFAOYSA-N    		 c1ccc(c(c1)CO)N; OCc1ccccc1N; Nc1ccccc1C
    O    		 ISATOIC ANHYDRIDE
    37111
    SOC    		 0 C3 H7 N O4 Se InChI=1S/C3H7NO4Se/c4-2(3
    (5)6)1-9(7)8/h2,9H,1,4H2,
    (H,5,6)/t2-/m0/s1;
    LQMXQNUAKTVFAG-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)[SeH](=O)=O; N[CH](C[S
    eH](=O)=O)C(O)=O; N[C@@H](C[SeH](=O)=O)C
    (O)=O; O=C(O)C(N)C[SeH](=O)=O; C(C(C(=O)
    O)N)[SeH](=O)=O    		 DIOXYSELENOCYSTEINE
    37112
    SOD
    ZINC000066120271    		 1 C29 H39 Cl O6 InChI=1S/C29H39ClO6/c1-14
    (2)21-6-18-9-27(12-31)22-
    8-23(30)16(4)20(22)10-28(
    18,29(21,27)26(32)33)13-3
    5-24-7-19-15(3)11-34-25(1
    9)17(5)36-24/h6,12,14,16-
    20,22-25H,3,7-11,13H2,1-2
    ,4-5H3,(H,32,33)/t16-,17+
    ,18-,19-,20+,22+,23+,24+,
    25+,27-,28-,29-/m0/s1;
    OFLZRRPTCKISFB-SHWNUAPTSA-N    		 CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4C[C@@H]
    (Cl)[C@@H](C)[C@H]4C[C@@]2(CO[C@H]5C[C@@
    H]6[C@H](OCC6=C)[C@@H](C)O5)[C@]13C(O)=O
    ; CC(C)C1=C[CH]2C[C]3(C=O)[CH]4C[CH](Cl)
    [CH](C)[CH]4C[C]2(CO[CH]5C[CH]6[CH](OCC6
    =C)[CH](C)O5)[C]13C(O)=O; CC1C(CC2C1CC3(
    C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC5CC6C
    (C(O5)C)OCC6=C)Cl; C[C@@H]1[C@@H](C[C@@H
    ]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=
    C4)C(C)C)C(=O)O)C=O)CO[C@H]5C[C@@H]6[C@@
    H]([C@H](O5)C)OCC6=C)Cl; ClC6CC2C(CC3(C1
    C=C(C(C)C)C3(C(=O)O)C2(C=O)C1)COC5OC(C4O
    C/C(=C)C4C5)C)C6C
    37113
    SOE
    ZINC000003861737    		 17 C6 H12 O6 InChI=1S/C6H12O6/c7-2-6(1
    1)5(10)4(9)3(8)1-12-6/h3-
    5,7-11H,1-2H2/t3-,4+,5-,6
    +/m0/s1;
    LKDRXBCSQODPBY-BGPJRJDNSA-N    		 OC[C]1(O)OC[CH](O)[CH](O)[CH]1O; OC1C(O)
    (OCC(O)C1O)CO; OC[C@@]1(O)OC[C@H](O)[C@@
    H](O)[C@@H]1O; C1C(C(C(C(O1)(CO)O)O)O)O;
    C1[C@@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O
    )O    		 alpha-L-sorbopyranose;
    alpha-L-sorbose;
    L-sorbose;
    sorbose;
    L-sorbose in pyranose form
    37114
    SOF
    CHEMBL3965046
    ZINC000019885504    		 2 C25 H33 N3 O2 InChI=1S/C25H33N3O2/c1-2-
    26-16-18-27(19-17-26)23-1
    2-14-28(15-13-23)25(29)20
    -30-24-10-8-22(9-11-24)21
    -6-4-3-5-7-21/h3-11,23H,2
    ,12-20H2,1H3;
    BODMOCLWYAYDCG-UHFFFAOYSA-N    		 CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c
    4ccccc4    		 2-(biphenyl-4-yloxy)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]ethanone
    37115
    SOG
    DB08558
    ZINC000006845558    		 0 C14 H28 O5 S InChI=1S/C14H28O5S/c1-2-3
    -4-5-6-7-8-20-14-13(18)12
    (17)11(16)10(9-15)19-14/h
    10-18H,2-9H2,1H3/t10-,11-
    ,12+,13-,14+/m1/s1;
    CGVLVOOFCGWBCS-RGDJUOJXSA-N    		 CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H]
    (O)[C@H]1O; CCCCCCCCSC1C(C(C(C(O1)CO)O)O
    )O; CCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([
    C@H](O1)CO)O)O)O; S(CCCCCCCC)C1OC(C(O)C(
    O)C1O)CO; CCCCCCCCS[CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1O    		 octyl 1-thio-beta-D-glucopyranoside;
    2-HYDROXYMETHYL-6-OCTYLSULFANYL-TETRAHYDRO-PYRAN-3,4,5-TRIOL;
    1-S-OCTYL-BETA-D-THIOGLUCOSIDE;
    octyl 1-thio-beta-D-glucoside;
    octyl 1-thio-D-glucoside;
    octyl 1-thio-glucoside
    37116
    SOH    		 0 H O4 S InChI=1S/H2O4S/c1-5(2,3)4
    /h(H2,1,2,3,4)/p-1;
    QAOWNCQODCNURD-UHFFFAOYSA-M    		 [O-]S(=O)(=O)O; OS(=O)(=O)[O-]; O[S]([O-
    ])(=O)=O    		 HYDROGEN SULFATE;
    HYDROSULFATE ION
    37117
    SOI    		 1 C23 H23 Cl N4 O2 S InChI=1S/C23H23ClN4O2S/c2
    4-17-4-6-19(7-5-17)30-23(
    8-10-27-11-9-23)22(29)28-
    18-3-1-2-15(12-18)16-13-2
    0(21(25)26)31-14-16/h1-7,
    12-14,27H,8-11H2,(H3,25,2
    6)(H,28,29);
    CWBWQQLFHVBCFD-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)C2(CCNCC2)Oc3ccc(cc3)Cl
    )c4cc(sc4)C(=N)N; [H]/N=C(/c1cc(cs1)c2cc
    cc(c2)NC(=O)C3(CCNCC3)Oc4ccc(cc4)Cl)\N;
    NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Oc
    4ccc(Cl)cc4)c2    		 ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)piperidine-4-carboxamide
    37118
    SOJ
    CHEMBL572203
    ZINC000000136186    		 1 C12 H12 N2 InChI=1S/C12H12N2/c13-10-
    6-8-12(9-7-10)14-11-4-2-1
    -3-5-11/h1-9,14H,13H2;
    ATGUVEKSASEFFO-UHFFFAOYSA-N    		 Nc1ccc(Nc2ccccc2)cc1; c1ccc(cc1)Nc2ccc(c
    c2)N    		 ~{N}4-phenylbenzene-1,4-diamine
    37119
    SOK    		 1 C16 H15 Cl N2 O InChI=1S/C16H15ClN2O/c1-9
    -15-11(4-2-3-5-14(15)20)1
    6(19-9)12-8-10(18)6-7-13(
    12)17/h2-3,6-8,19H,4-5,18
    H2,1H3;
    NHRQHOMIYFOZIR-UHFFFAOYSA-N    		 Cc1[nH]c(c2CC=CCC(=O)c12)c3cc(N)ccc3Cl;
    Cc1c2c(c([nH]1)c3cc(ccc3Cl)N)CC=CCC2=O    		 3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{H}-cyclohepta[c]pyrrol-8-one
    37120
    SOL
    CHEMBL1615232
    ZINC000090225648    		 9 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+/
    m0/s1;
    BJHIKXHVCXFQLS-OTWZMJIISA-N    		 OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO; 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    		 L-sorbose
    37121
    SOM    		 0 C H5 O2 P InChI=1/CH5O2P/c1-4(2)3/h
    4H,1H3,(H,2,3)/f/h2H;
    BCDIWLCKOCHCIH-QEZKKOIZCI    		 O=P(O)C; C[PH](O)=O; C[P@@H](O)=O; CP(=O
    )O; C[P@H](=O)O    		 METHYL PHOSPHINIC ACID
    37122
    SON
    CHEMBL1236003
    DB02607
    ZINC000016051493    		 1 C12 H16 N5 O8 P InChI=1S/C12H16N5O8P/c13-
    10-7-11(15-3-14-10)17(4-1
    6-7)12-9(20)8(19)5(25-12)
    1-24-6(18)2-26(21,22)23/h
    3-5,8-9,12,19-20H,1-2H2,(
    H2,13,14,15)(H2,21,22,23)
    /t5-,8-,9-,12-/m1/s1;
    KJNLSEOJEFDELT-JJNLEZRASA-N    		 O=P(O)(O)CC(=O)OCC3OC(n2cnc1c(ncnc12)N)C
    (O)C3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COC
    (=O)CP(=O)(O)O)O)O)N; c1nc(c2c(n1)n(cn2)
    [C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)CP(=
    O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH]
    (COC(=O)C[P](O)(O)=O)[CH](O)[CH]3O; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@H](COC(=O)C[P](O)
    (O)=O)[C@@H](O)[C@H]3O    		 ADENOSINE PHOSPHONOACETIC ACID
    37123
    SOO
    ZINC000058651304    		 1 C19 H35 N2 O8 P S InChI=1S/C19H35N2O8PS/c1-
    4-5-6-7-8-9-16(23)31-13-1
    2-20-15(22)10-11-21-18(25
    )17(24)19(2,3)14-29-30(26
    ,27)28/h8-9,17,24H,4-7,10
    -14H2,1-3H3,(H,20,22)(H,2
    1,25)(H2,26,27,28)/b9-8+/
    t17-/m1/s1;
    OTEZXIWUZIHTBI-KBOKABMXSA-N    		 CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C
    )(C)CO[P](O)(O)=O; CCCCCC=CC(=O)SCCNC(=O
    )CCNC(=O)C(C(C)(C)COP(=O)(O)O)O; CCCCC/C
    =C/C(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO
    P(=O)(O)O)O; CCCCC/C=C/C(=O)SCCNC(=O)CCN
    C(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O; O=C(
    SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)
    /C=C/CCCCC    		 S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate
    37124
    SOP
    ZINC000085534446    		 14 C24 H40 N7 O17 P3 S InChI=1S/C24H40N7O17P3S/c
    1-13(32)9-52-7-6-26-15(33
    )4-5-27-22(36)19(35)24(2,
    3)10-45-51(42,43)48-50(40
    ,41)44-8-14-18(47-49(37,3
    8)39)17(34)23(46-14)31-12
    -30-16-20(25)28-11-29-21(
    16)31/h11-12,14,17-19,23,
    34-35H,4-10H2,1-3H3,(H,26
    ,33)(H,27,36)(H,40,41)(H,
    42,43)(H2,25,28,29)(H2,37
    ,38,39)/t14-,17-,18-,19+,
    23-/m1/s1;
    GAMKENBUYYJLCQ-NDZSKPAWSA-N    		 CC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO
    [P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O; CC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)CO
    P(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2nc
    nc3N)O)OP(=O)(O)O)O; CC(=O)CSCCNC(=O)CCN
    C(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@@]
    (O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P
    ](O)(O)=O)n2cnc3c(N)ncnc23; O=C(C)CSCCNC
    (=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(
    O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O
    )O; CC(=O)CSCCNC(=O)CCNC(=O)[CH](O)C(C)(
    C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([C
    H](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23    		 [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-2,2-DIMETHYL-4-OXO-4-{[3-OXO-3-({2-[(2-OXOPROPYL)THIO]ETHYL}AMINO)PROPYL]AMINO}BUTYL DIHYDROGEN DIPHOSPHATE;
    S-(2-OXOPROPYL)-COENZYME A
    37125
    SOQ
    ZINC000001733908    		 0 C5 H9 N O4 InChI=1S/C5H9NO4/c1-6-3(5
    (9)10)2-4(7)8/h3,6H,2H2,1
    H3,(H,7,8)(H,9,10)/t3-/m0
    /s1;
    HOKKHZGPKSLGJE-VKHMYHEASA-N    		 CN[C@@H](CC(=O)O)C(=O)O; CNC(CC(=O)O)C(=
    O)O; CN[CH](CC(O)=O)C(O)=O; CN[C@@H](CC(
    O)=O)C(O)=O    		 N-methyl-L-aspartic acid
    37126
    SOR
    CHEMBL1682
    DB01638
    ZINC000018279893    		 60 C6 H14 O6 InChI=1S/C6H14O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h3-12
    H,1-2H2/t3-,4+,5-,6-/m1/s
    1;
    FBPFZTCFMRRESA-JGWLITMVSA-N    		 C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)
    O; OC[CH](O)[CH](O)[CH](O)[CH](O)CO; OC(
    C(O)CO)C(O)C(O)CO; OC[C@H](O)[C@@H](O)[C
    @H](O)[C@H](O)CO; C(C(C(C(C(CO)O)O)O)O)O    		 sorbitol;
    D-sorbitol;
    D-glucitol
    37127
    SOS
    ZINC000058655519    		 0 C18 H24 N5 O7 P InChI=1S/C18H24N5O7P/c19-
    18-21-16(20-13-6-12(14(25
    )7-13)9-30-31(27,28)29)15
    (17(26)22-18)23(10-24)8-1
    1-4-2-1-3-5-11/h1-5,10,12
    -14,25H,6-9H2,(H2,27,28,2
    9)(H4,19,20,21,22,26)/t12
    -,13-,14+/m1/s1;
    ULUAJGLRYKCHQG-MCIONIFRSA-N    		 c1ccc(cc1)CN(C=O)C2=C(N=C(NC2=O)N)N[C@@H
    ]3C[C@@H]([C@H](C3)O)COP(=O)(O)O; NC1=NC
    (=C(N(Cc2ccccc2)C=O)C(=O)N1)N[CH]3C[CH](
    O)[CH](CO[P](O)(O)=O)C3; NC1=NC(=C(N(Cc2
    ccccc2)C=O)C(=O)N1)N[C@H]3C[C@H](O)[C@@H
    ](CO[P](O)(O)=O)C3; c1ccc(cc1)CN(C=O)C2=
    C(N=C(NC2=O)N)NC3CC(C(C3)O)COP(=O)(O)O;
    O=C2C(N(C=O)Cc1ccccc1)=C(N=C(N)N2)NC3CC(
    COP(=O)(O)O)C(O)C3    		 [(1R,2S,4R)-4-({2-AMINO-5-[BENZYL(FORMYL)AMINO]-6-OXO-1,6-DIHYDROPYRIMIDIN-4-YL}AMINO)-2-HYDROXYCYCLOPENTYL]METHYL DIHYDROGEN PHOSPHATE
    37128
    SOT
    ZINC000003164866    		 3 C4 H9 N O4 S InChI=1S/C4H9NO4S/c6-10(7
    ,8)5-1-3-9-4-2-5/h1-4H2,(
    H,6,7,8);
    GLGNSAPAWZUDRT-UHFFFAOYSA-N    		 O[S](=O)(=O)N1CCOCC1; C1COCCN1S(=O)(=O)O
    ; O=S(=O)(O)N1CCOCC1    		 morpholine-4-sulfonic acid
    37129
    SOU    		 1 C12 H20 O2 InChI=1S/C12H20O2/c1-10(2
    )6-5-7-11(3)8-9-14-12(4)1
    3/h6,8H,5,7,9H2,1-4H3/b11
    -8+;
    HIGQPQRQIQDZMP-DHZHZOJOSA-N    		 CC(=O)OC\C=C(/C)CCC=C(C)C; CC(=CCCC(=CCO
    C(=O)C)C)C; CC(=CCC/C(=C/COC(=O)C)/C)C;
    CC(=O)OCC=C(C)CCC=C(C)C    		 [(2E)-3,7-dimethylocta-2,6-dienyl] ethanoate
    37130
    SOV    		 1 C12 H8 N2 O2 InChI=1S/C12H8N2O2/c1-8-2
    -3-10(6-9(8)7-13)14-11(15
    )4-5-12(14)16/h2-6H,1H3;
    USWFOGGKPGXVBB-UHFFFAOYSA-N    		 Cc1ccc(cc1C#N)N2C(=O)C=CC2=O 5-[2,5-bis(oxidanylidene)pyrrol-1-yl]-2-methyl-benzenecarbonitrile
    37131
    SOW    		 0 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c5-3(7)
    1-6-2-4(8)9/h6H,1-2H2,(H2
    ,5,7)(H,8,9);
    AWEZYTUWDZADKR-UHFFFAOYSA-N    		 NC(=O)CNCC(=O)O; C(C(=O)N)NCC(=O)O; NC(=
    O)CNCC(O)=O    		 [(2-amino-2-oxoethyl)amino]acetic acid
    37132
    SOX
    DB08559    		 3 C16 H20 N2 O5 S InChI=1S/C16H20N2O5S/c1-1
    6(2)12(15(21)22)18-13(20)
    11(14(18)24(16)23)17-10(1
    9)8-9-6-4-3-5-7-9/h3-7,11
    -12,14,23-24H,8H2,1-2H3,(
    H,17,19)(H,21,22)/t11-,12
    +,14-/m1/s1;
    WMPGEOZLAYOFHH-MBNYWOFBSA-N    		 CC1(C(N2C(S1O)C(C2=O)NC(=O)Cc3ccccc3)C(=
    O)O)C; O=C2N1C(C(=O)O)C(C)(C)S(O)C1C2NC(
    =O)Cc3ccccc3; CC1([C@@H](N2[C@H]([S@H]1O
    )[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)O)C; C
    C1(C)[CH](N2[CH]([CH](NC(=O)Cc3ccccc3)C2
    =O)[SH]1O)C(O)=O; CC1(C)[C@@H](N2[C@@H](
    [C@H](NC(=O)Cc3ccccc3)C2=O)[SH]1O)C(O)=O    		 N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHYL-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT-6-YL]-2-PHENYLAC ETAMIDE;
    OXIDISED PENICILLIN G
    37133
    SOY    		 0 C22 H26 N4 O8 S InChI=1S/C22H26N4O8S/c1-1
    0-13(14(26-34-10)11-7-5-4
    -6-8-11)17(27)24-15(21(32
    )33-9-12(23)19(28)29)18-2
    5-16(20(30)31)22(2,3)35-1
    8/h4-8,12,15-16,18,25H,9,
    23H2,1-3H3,(H,24,27)(H,28
    ,29)(H,30,31)/t12-,15-,16
    -,18+/m0/s1;
    LOAYLVQZXPKDED-VYSRMENRSA-N    		 Cc1c(c(no1)c2ccccc2)C(=O)NC(C3NC(C(S3)(C
    )C)C(=O)O)C(=O)OCC(C(=O)O)N; Cc1onc(c2cc
    ccc2)c1C(=O)N[C@@H]([C@@H]3N[C@@H](C(O)=
    O)C(C)(C)S3)C(=O)OC[C@H](N)C(O)=O; Cc1on
    c(c2ccccc2)c1C(=O)N[CH]([CH]3N[CH](C(O)=
    O)C(C)(C)S3)C(=O)OC[CH](N)C(O)=O; Cc1c(c
    (no1)c2ccccc2)C(=O)N[C@@H]([C@@H]3N[C@H]
    (C(S3)(C)C)C(=O)O)C(=O)OC[C@@H](C(=O)O)N
    ; O=C(NC(C(=O)OCC(C(=O)O)N)C1SC(C(N1)C(=
    O)O)(C)C)c3c(onc3c2ccccc2)C    		 OXACILLIN-ACYLATED SERINE
    37134
    SOZ
    CHEMBL4594353
    DB18080    		 1 C19 H13 F5 N6 InChI=1S/C19H13F5N6/c1-9-
    26-13-7-4-11(20)8-14(13)3
    0(9)18-28-16(25)15(21)17(
    29-18)27-12-5-2-10(3-6-12
    )19(22,23)24/h2-8H,1H3,(H
    3,25,27,28,29);
    TWLWOOPCEXYVBE-UHFFFAOYSA-N    		 Cc1nc2ccc(F)cc2n1c3nc(N)c(F)c(Nc4ccc(cc4
    )C(F)(F)F)n3; Cc1nc2ccc(cc2n1c3nc(c(c(n3
    )Nc4ccc(cc4)C(F)(F)F)F)N)F    		 5-fluoranyl-2-(6-fluoranyl-2-methyl-benzimidazol-1-yl)-~{N}4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
    37135
    SP0
    CHEMBL378160
    DB08560
    ZINC000001047087    		 1 C19 H13 F2 N3 O2 S2 InChI=1S/C19H13F2N3O2S2/c
    20-13-6-8-15(9-7-13)24-19
    (12-17(22-24)18-5-2-10-27
    -18)23-28(25,26)16-4-1-3-
    14(21)11-16/h1-12,23H;
    GULUFDCOGAXLEP-UHFFFAOYSA-N    		 Fc1ccc(cc1)n2nc(cc2N[S](=O)(=O)c3cccc(F)
    c3)c4sccc4; c1cc(cc(c1)S(=O)(=O)Nc2cc(nn
    2c3ccc(cc3)F)c4cccs4)F; Fc1cccc(c1)S(=O)
    (=O)Nc3n(nc(c2sccc2)c3)c4ccc(F)cc4    		 3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE
    37136
    SP1
    CHEMBL1236010
    ZINC000013816359    		 8 C10 H12 N5 O5 P S InChI=1S/C10H12N5O5PS/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-6(16)7-4(19-10)1-18-
    21(17,22)20-7/h2-4,6-7,10
    ,16H,1H2,(H,17,22)(H2,11,
    12,13)/t4-,6-,7-,10-,21+/
    m1/s1;
    SMPNJFHAPJOHPP-LHKKBNDGSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)
    (=S)O[C@H]4[C@H]3O; S=P3(OCC4OC(n1c2ncnc
    (N)c2nc1)C(O)C4O3)O; Nc1ncnc2n(cnc12)[CH
    ]3O[CH]4CO[P](O)(=S)O[CH]4[CH]3O; c1nc(c
    2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)
    CO[P@](=S)(O4)O)O)N; c1nc(c2c(n1)n(cn2)C
    3C(C4C(O3)COP(=S)(O4)O)O)N    		 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D][1,3,2]DIOXAPHOSPHININE-2,7-DIOL;
    SP-ADENOSINE-3',5'-CYCLIC-MONOPHOSPHOROTHIOATE
    37137
    SP2
    ZINC000064744265    		 127 C41 H62 O InChI=1S/C41H62O/c1-34(2)
    20-14-23-37(5)26-17-29-38
    (6)27-15-24-35(3)21-12-13
    -22-36(4)25-16-28-39(7)30
    -18-31-40(8)32-19-33-41(9
    ,10)42-11/h12-13,15-16,18
    ,20-22,24-28,30-31H,14,17
    ,19,23,29,32-33H2,1-11H3/
    b13-12-,24-15+,25-16+,30-
    18+,35-21+,36-22+,37-26+,
    38-27+,39-28+,40-31+;
    IUUXWKRRZDDNQG-DJSFQYKBSA-N    		 COC(C)(C)CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=
    C\C=C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(
    C)C; O(C(CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C/
    C=C(/C=C/C=C(\C)CC\C=C(/C)CC\C=C(/C)C)C)
    C)C)C)(C)C)C; CC(=CCCC(=CCCC(=CC=CC(=CC=
    CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC)C)
    C)C)C; CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C
    \C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)
    (C)OC)/C)/C)/C)C; COC(C)(C)CCCC(C)=CC=CC
    (C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)
    CCC=C(C)C    		 3,4-DIHYDROSPHEROIDENE
    37138
    SP3
    CHEMBL208472
    ZINC000024800189    		 2 C21 H12 F7 N3 O2 S2 InChI=1S/C21H12F7N3O2S2/c
    22-14-3-5-15(6-4-14)31-19
    (11-17(29-31)18-2-1-7-34-
    18)30-35(32,33)16-9-12(20
    (23,24)25)8-13(10-16)21(2
    6,27)28/h1-11,30H;
    BQSKQGGQDUBLNS-UHFFFAOYSA-N    		 c1cc(sc1)c2cc(n(n2)c3ccc(cc3)F)NS(=O)(=O
    )c4cc(cc(c4)C(F)(F)F)C(F)(F)F; FC(F)(F)c
    1cc(cc(c1)C(F)(F)F)S(=O)(=O)Nc3n(nc(c2sc
    cc2)c3)c4ccc(F)cc4; Fc1ccc(cc1)n2nc(cc2N
    [S](=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)
    c4sccc4    		 N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE
    37139
    SP5
    CHEMBL131004
    ZINC000003870097    		 19 C12 H28 N4 O InChI=1S/C12H28N4O/c1-12(
    17)16-11-5-10-15-8-3-2-7-
    14-9-4-6-13/h14-15H,2-11,
    13H2,1H3,(H,16,17);
    GUNURVWAJRRUAV-UHFFFAOYSA-N    		 O=C(NCCCNCCCCNCCCN)C; CC(=O)NCCCNCCCCNCC
    CN    		 N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide;
    N1-AcSpermine
    37140
    SP6
    CHEMBL409536
    DB08561
    ZINC000029133346    		 2 C21 H16 N2 O4 S InChI=1S/C21H16N2O4S/c24-
    18-11-19-23(21(26)22(18)1
    2-15-7-3-1-4-8-15)13-17(2
    8-19)20(25)27-14-16-9-5-2
    -6-10-16/h1-11,13H,12,14H
    2;
    PLBINCOCFGQAJM-UHFFFAOYSA-N    		 O=C(OCc1ccccc1)C=2SC3=CC(=O)N(C(=O)N3C=2
    )Cc4ccccc4; c1ccc(cc1)CN2C(=O)C=C3N(C2=O
    )C=C(S3)C(=O)OCc4ccccc4; O=C(OCc1ccccc1)
    C2=CN3C(=O)N(Cc4ccccc4)C(=O)C=C3S2    		 BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE
    37141
    SP7    		 2 C10 H23 N3 O InChI=1S/C10H23N3O/c1-9(1
    3-10(2)14)5-8-12-7-4-3-6-
    11/h9,12H,3-8,11H2,1-2H3,
    (H,13,14)/t9-/m0/s1;
    NCHUZACAGJBRLA-VIFPVBQESA-N    		 C[CH](CCNCCCCN)NC(C)=O; C[C@@H](CCNCCCCN
    )NC(=O)C; CC(CCNCCCCN)NC(=O)C; C[C@@H](C
    CNCCCCN)NC(C)=O; O=C(NC(CCNCCCCN)C)C    		 N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide;
    S-N1-AcMeSpermidine
    37142
    SP8
    ZINC000024979095    		 2 C15 H25 N3 O InChI=1S/C15H25N3O/c1-13(
    9-12-17-11-6-5-10-16)18-1
    5(19)14-7-3-2-4-8-14/h2-4
    ,7-8,13,17H,5-6,9-12,16H2
    ,1H3,(H,18,19)/t13-/m0/s1;
    UWDXTOVSVLCTLF-ZDUSSCGKSA-N    		 CC(CCNCCCCN)NC(=O)c1ccccc1; C[CH](CCNCCC
    CN)NC(=O)c1ccccc1; O=C(NC(C)CCNCCCCN)c1c
    cccc1; C[C@@H](CCNCCCCN)NC(=O)c1ccccc1    		 N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide;
    S-Bz-MeSpermidine
    37143
    SP9
    ZINC000058649655    		 1 C15 H25 N3 O InChI=1S/C15H25N3O/c1-13(
    9-12-17-11-6-5-10-16)18-1
    5(19)14-7-3-2-4-8-14/h2-4
    ,7-8,13,17H,5-6,9-12,16H2
    ,1H3,(H,18,19)/t13-/m1/s1;
    UWDXTOVSVLCTLF-CYBMUJFWSA-N    		 CC(CCNCCCCN)NC(=O)c1ccccc1; C[CH](CCNCCC
    CN)NC(=O)c1ccccc1; O=C(NC(C)CCNCCCCN)c1c
    cccc1; C[C@H](CCNCCCCN)NC(=O)c1ccccc1    		 N-{(1R)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide;
    R-Bz-MeSpermidine
    37144
    SPA
    ZINC000000157069    		 2 C6 H6 O2 S InChI=1S/C6H6O2S/c7-6(8)4
    -5-2-1-3-9-5/h1-3H,4H2,(H
    ,7,8);
    SMJRBWINMFUUDS-UHFFFAOYSA-N    		 OC(=O)Cc1sccc1; O=C(O)Cc1sccc1; c1cc(sc1
    )CC(=O)O    		 THIOPHENEACETIC ACID
    37145
    SPB
    DB08562    		 16 C19 H19 N O3 InChI=1S/C19H19NO3/c21-18
    (7-4-8-19(22)23)20-17-13-
    11-16(12-14-17)10-9-15-5-
    2-1-3-6-15/h1-3,5-6,9-14H
    ,4,7-8H2,(H,20,21)(H,22,2
    3)/b10-9+;
    FTXJWRRYLLRFMG-MDZDMXLPSA-N    		 c1ccc(cc1)C=Cc2ccc(cc2)NC(=O)CCCC(=O)O;
    OC(=O)CCCC(=O)Nc1ccc(cc1)/C=C/c2ccccc2;
    c1ccc(cc1)\C=C\c2ccc(cc2)NC(=O)CCCC(=O)O
    ; OC(=O)CCCC(=O)Nc1ccc(cc1)C=Cc2ccccc2;
    O=C(Nc1ccc(cc1)\C=C\c2ccccc2)CCCC(=O)O    		 4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID;
    5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC ACID;
    N-(TRANS-4-STILBENYL)-5-AMINO-5-OXO-PENTANOIC ACID
    37146
    SPC
    DB01877
    ZINC000005888057    		 2 C13 H19 N3 O6 S InChI=1S/C13H19N3O6S/c1-2
    1-10-3-5-11(6-4-10)23(19,
    20)16-8-9(15-22-2)7-12(16
    )13(17)14-18/h3-6,9,12,15
    ,18H,7-8H2,1-2H3,(H,14,17
    )/t9-,12+/m0/s1;
    OJLWCTMBGWSVFC-JOYOIKCWSA-N    		 O=S(=O)(c1ccc(OC)cc1)N2C(C(=O)NO)CC(NOC)
    C2; COc1ccc(cc1)S(=O)(=O)[N@@]2CC(C[C@@H
    ]2C(=O)NO)NOC; CON[CH]1C[CH](N(C1)[S](=O
    )(=O)c2ccc(OC)cc2)C(=O)NO; COc1ccc(cc1)S
    (=O)(=O)N2CC(CC2C(=O)NO)NOC; CON[C@H]1C[
    C@@H](N(C1)[S](=O)(=O)c2ccc(OC)cc2)C(=O)
    NO    		 N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYIMINO)PYRROLIDINE-2R-CARBOXAMIDE
    37147
    SPD
    CHEMBL19612
    DB03566
    ZINC000001532612    		 84 C7 H19 N3 InChI=1S/C7H19N3/c8-4-1-2
    -6-10-7-3-5-9/h10H,1-9H2;
    ATHGHQPFGPMSJY-UHFFFAOYSA-N    		 C(CCNCCCN)CN; NCCCNCCCCN; NCCCCNCCCN SPERMIDINE;
    N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE;
    PA(34)
    37148
    SPE
    CHEMBL91193
    ZINC000001656877    		 0 C9 H24 N4 InChI=1S/C9H24N4/c10-4-1-
    6-12-8-3-9-13-7-2-5-11/h1
    2-13H,1-11H2;
    ZAXCZCOUDLENMH-UHFFFAOYSA-N    		 C(CN)CNCCCNCCCN; NCCCNCCCNCCCN THERMINE
    37149
    SPF
    DB03179    		 1 C32 H44 N7 O20 P3 S InChI=1S/C32H44N7O20P3S/c
    1-31(2)29(32(31,45)30(44)
    35-8-7-20(40)34-9-10-63-2
    1(41)6-5-16-11-17(53-3)23
    (42)18(12-16)54-4)58-62(5
    1,52)59-61(49,50)55-13-19
    -25(57-60(46,47)48)24(43)
    28(56-19)39-15-38-22-26(3
    3)36-14-37-27(22)39/h5-6,
    11-12,14-15,19,24-25,28-2
    9,42-43,45H,7-10,13H2,1-4
    H3,(H,34,40)(H,35,44)(H,4
    9,50)(H,51,52)(H2,33,36,3
    7)(H2,46,47,48)/b6-5+/t19
    -,24+,25-,28-,29-,32?/m1/
    s1;
    HJGDVDUGXUSOGA-ADTMLPBESA-N    		 CC1([C@H](C1(C(=O)NCCC(=O)NCCSC(=O)\C=C\
    c2cc(c(c(c2)OC)O)OC)O)O[P@](=O)(O)O[P@](
    =O)(O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)n4
    cnc5c4ncnc5N)O)OP(=O)(O)O)C; COc1cc(C=CC
    (=O)SCCNC(=O)CCNC(=O)[C]2(O)[CH](O[P](O)
    (=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3
    O[P](O)(O)=O)n4cnc5c(N)ncnc45)C2(C)C)cc(
    OC)c1O; O=C(SCCNC(=O)CCNC(=O)C4(O)C(C)(C
    )C4OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc
    12)N)C(O)C3OP(=O)(O)O)\C=C\c5cc(OC)c(O)c
    (OC)c5; CC1(C(C1(C(=O)NCCC(=O)NCCSC(=O)C
    =Cc2cc(c(c(c2)OC)O)OC)O)OP(=O)(O)OP(=O)(
    O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O
    )O)C; COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)
    [C@]2(O)[C@H](O[P@@](O)(=O)O[P@](O)(=O)O
    C[C@H]3O[C@H]([C@@H](O)[C@@H]3O[P](O)(O)
    =O)n4cnc5c(N)ncnc45)C2(C)C)cc(OC)c1O    		 SINAPOYL COENZYME A
    37150
    SPG    		 0 C10 H15 N4 O10 P2 S InChI=1/C10H14N4O10P2S/c1
    5-6-4(1-23-25(17,18)19)24
    -10(7(6)16)14-3-13-5-8(14
    )11-2-12-9(5)27-26(20,21)
    22/h2-4,6-7,10,15-16H,1H2
    ,(H2,17,18,19)(H2,20,21,2
    2)/p+1/t4-,6-,7-,10-/m1/s
    1/fC10H15N4O10P2S/h12,17-
    18,20-21H/q+1;
    NYBPOGVUIOPXHI-YMLKADMZDU    		 c1[nH+]c(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)O)O)SP(=O)(O)O; O
    [CH]1[CH](CO[P](O)(O)=O)O[CH]([CH]1O)n2c
    nc3c(S[P](O)(O)=O)[nH+]cnc23; c1[nH+]c(c
    2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)S
    P(=O)(O)O; O[C@@H]1[C@@H](CO[P](O)(O)=O)
    O[C@H]([C@@H]1O)n2cnc3c(S[P](O)(O)=O)[nH
    +]cnc23; O=P(O)(O)Sc1c2ncn(c2nc[nH+]1)C3
    OC(C(O)C3O)COP(=O)(O)O    		 2-DEAMINO-6-DEOXY-6THIOPHOSPHITE-5'-PHOSPHATE GUANOSINE
    37151
    SPH    		 3 C18 H37 N O2 InChI=1S/C18H37NO2/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-18(21)17(19)16-20/h
    14-15,17-18,20-21H,2-13,1
    6,19H2,1H3/t17-,18+/m1/s1;
    WWUZIQQURGPMPG-MSOLQXFVSA-N    		 CCCCCCCCCCCCC\C=C/[C@H](O)[C@H](N)CO; CC
    CCCCCCCCCCCC=CC(C(CO)N)O; CCCCCCCCCCCCCC
    =C[CH](O)[CH](N)CO; OCC(N)C(O)\C=C/CCCCC
    CCCCCCCC; CCCCCCCCCCCCCC=C[C@@H]([C@@H](
    CO)N)O    		 SPHINGOSINE
    37152
    SPI
    DB04232
    ZINC000000580494    		 1 C20 H23 N3 O7 S InChI=1S/C20H23N3O7S/c1-2
    9-16-7-9-17(10-8-16)31(27
    ,28)23-12-11-22(13-18(23)
    19(24)21-26)20(25)30-14-1
    5-5-3-2-4-6-15/h2-10,18,2
    6H,11-14H2,1H3,(H,21,24)/
    t18-/m1/s1;
    DNGGPLKVDUPXFN-GOSISDBHSA-N    		 COc1ccc(cc1)S(=O)(=O)[N@@]2CCN(C[C@@H]2C
    (=O)NO)C(=O)OCc3ccccc3; COc1ccc(cc1)S(=O
    )(=O)N2CCN(CC2C(=O)NO)C(=O)OCc3ccccc3; O
    =S(=O)(c1ccc(OC)cc1)N3C(C(=O)NO)CN(C(=O)
    OCc2ccccc2)CC3; COc1ccc(cc1)[S](=O)(=O)N
    2CCN(C[CH]2C(=O)NO)C(=O)OCc3ccccc3; COc1
    ccc(cc1)[S](=O)(=O)N2CCN(C[C@@H]2C(=O)NO
    )C(=O)OCc3ccccc3    		 N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4-BENZYLOXYCARBONYL-PIPERAZINE-2-CARBOXAMIDE
    37153
    SPJ    		 0 C12 H30 N4 InChI=1S/C12H30N4/c1-11(1
    3)5-9-15-7-3-4-8-16-10-6-
    12(2)14/h11-12,15-16H,3-1
    0,13-14H2,1-2H3/t11-,12-/
    m1/s1;
    LXKFTCVCBKNJNM-VXGBXAGGSA-N    		 NC(CCNCCCCNCCC(N)C)C; CC(CCNCCCCNCCC(C)N
    )N; C[CH](N)CCNCCCCNCC[CH](C)N; C[C@@H](
    N)CCNCCCCNCC[C@@H](C)N; C[C@H](CCNCCCCNC
    C[C@@H](C)N)N    		 (3R,3'R)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine;
    bis-(3R,3'R)-methyl spermine
    37154
    SPK    		 0 C10 H30 N4 InChI=1S/C10H26N4/c11-5-3
    -9-13-7-1-2-8-14-10-4-6-1
    2/h13-14H,1-12H2/p+4;
    PFNFFQXMRSDOHW-UHFFFAOYSA-R    		 C(CC[NH2+]CCC[NH3+])C[NH2+]CCC[NH3+]; [N
    H3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]; C(CCC[
    NH2+]CCC[NH3+])[NH2+]CCC[NH3+]    		 SPERMINE (FULLY PROTONATED FORM)
    37155
    SPL    		 17 C26 H51 N O3 InChI=1S/C26H51NO3/c1-3-5
    -7-9-10-11-12-13-14-15-16
    -18-19-21-25(29)24(23-28)
    27-26(30)22-20-17-8-6-4-2
    /h19,21,24-25,28-29H,3-18
    ,20,22-23H2,1-2H3,(H,27,3
    0)/t24?,25-/m1/s1;
    APDLCSPGWPLYEQ-WUBHUQEYSA-N    		 CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCC
    CCCC; CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](C
    O)NC(=O)CCCCCCC; O=C(NC(CO)C(O)/C=C/CCCC
    CCCCCCCCC)CCCCCCC; CCCCCCCCCCCCCC=CC(C(C
    O)NC(=O)CCCCCCC)O; CCCCCCCCCCCCCC=C[C@H]
    (C(CO)NC(=O)CCCCCCC)O    		 OCTANOIC ACID (2-HYDROXY-1-HYDROXYMETHYL-HEPTADEC-3-ENYL)-AMIDE;
    CERAMIDE
    37156
    SPM
    CHEMBL23194
    DB00127
    ZINC000001532734    		 64 C10 H26 N4 InChI=1S/C10H26N4/c11-5-3
    -9-13-7-1-2-8-14-10-4-6-1
    2/h13-14H,1-12H2;
    PFNFFQXMRSDOHW-UHFFFAOYSA-N    		 NCCCNCCCCNCCCN; C(CCNCCCN)CNCCCN SPERMINE
    37157
    SPN
    ZINC000064437266    		 47 C41 H70 O2 InChI=1S/C41H70O2/c1-33(2
    )19-14-22-36(5)25-17-28-3
    7(6)26-15-23-34(3)20-12-1
    3-21-35(4)24-16-27-38(7)2
    9-18-30-39(8)31-32-40(42)
    41(9,10)43-11/h19,23-25,2
    9,31,37H,12-18,20-22,26-2
    8,30,32H2,1-11H3/b34-23+,
    35-24+,36-25+,38-29+,39-3
    1+/t37-/m0/s1;
    GWQAMGYOEYXWJF-YCDPMLDASA-N    		 COC(C)(C)C(=O)C\C=C(/C)CC\C=C(/C)CC\C=C(
    /C)CCCC\C(C)=C\CC[C@H](C)CC\C=C(/C)CCC=C
    (C)C; CC(CC\C=C(/C)\CCCC/C(=C/CCC(=CCCC(
    =CCC(=O)C(C)(C)OC)C)C)/C)CCC=C(C)CCC=C(C
    )C; O=C(C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC
    CC(=C/CCC(C)CC\C=C(/C)CC\C=C(/C)C)/C)C(O
    C)(C)C; COC(C)(C)C(=O)CC=C(C)CCC=C(C)CCC
    =C(C)CCCCC(C)=CCC[CH](C)CCC=C(C)CCC=C(C)
    C; CC(CCC=C(C)CCCCC(=CCCC(=CCCC(=CCC(=O)
    C(C)(C)OC)C)C)C)CCC=C(C)CCC=C(C)C    		 SPEROIDENONE
    37158
    SPO
    ZINC000064446704    		 1009 C41 H60 O InChI=1S/C41H60O/c1-34(2)
    20-14-23-37(5)26-17-29-38
    (6)27-15-24-35(3)21-12-13
    -22-36(4)25-16-28-39(7)30
    -18-31-40(8)32-19-33-41(9
    ,10)42-11/h12-13,15-16,18
    -22,24-28,30-32H,14,17,23
    ,29,33H2,1-11H3/b13-12+,2
    4-15+,25-16+,30-18+,32-19
    +,35-21+,36-22-,37-26+,38
    -27+,39-28+,40-31+;
    FJOCMTHZSURUFA-KXCOHNEYSA-N    		 CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(
    C)C=CC=C(C)C=CCC(C)(C)OC)C)C)C)C; COC(C)
    (C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C/C=
    C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C;
    COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=
    CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C; O(C(C
    \C=C\C(=C\C=C\C(=C\C=C\C(=C/C=C/C=C(/C=C
    /C=C(\C)CC\C=C(/C)CC\C=C(/C)C)C)C)C)C)(C
    )C)C; CC(=CCCC(=CCC/C(=C/C=CC(=CC=C\C=C(
    \C)/C=C/C=C(\C)/C=C/C=C(\C)/C=CCC(C)(C)O
    C)C)/C)C)C    		 SPHEROIDENE
    37159
    SPP
    CHEMBL593
    DB00705
    ZINC000018516586    		 1 C22 H28 N6 O3 S InChI=1S/C22H28N6O3S/c1-1
    5(2)24-19-5-4-8-23-21(19)
    27-9-11-28(12-10-27)22(29
    )20-14-16-13-17(26-32(3,3
    0)31)6-7-18(16)25-20/h4-8
    ,13-15,24-26H,9-12H2,1-3H
    3;
    WHBIGIKBNXZKFE-UHFFFAOYSA-N    		 CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(ccc
    4[nH]3)NS(=O)(=O)C; CC(C)Nc1cccnc1N2CCN(
    CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3
    ; O=C(c2cc1cc(NS(=O)(=O)C)ccc1n2)N4CCN(c
    3ncccc3NC(C)C)CC4    		 (1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METHYLAMINO)PYRIDINYL]PIPERAZINE;
    Delavirdine
    37160
    SPQ
    ZINC000033821523    		 4 C10 H15 F O14 P2 InChI=1S/C10H15FO14P2/c11
    -3-10(9(15)16,25-27(20,21
    )22)23-5-1-4(8(13)14)2-6(
    7(5)12)24-26(17,18)19/h2,
    5-7,12H,1,3H2,(H,13,14)(H
    ,15,16)(H2,17,18,19)(H2,2
    0,21,22)/t5-,6-,7+,10+/m1
    /s1;
    HTMVUWTXBMZROV-JQCUSGDOSA-N    		 C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(
    O)O)O)O[C@](CF)(C(=O)O)OP(=O)(O)O; O=C(O
    )C(OP(=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)
    C(=O)O)CF; O[C@H]1[C@@H](CC(=C[C@H]1O[P]
    (O)(O)=O)C(O)=O)O[C@@](CF)(O[P](O)(O)=O)
    C(O)=O; C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)
    OC(CF)(C(=O)O)OP(=O)(O)O; O[CH]1[CH](CC(
    =C[CH]1O[P](O)(O)=O)C(O)=O)O[C](CF)(O[P]
    (O)(O)=O)C(O)=O    		 (3R,4S,5R)-5-{[(1R)-1-CARBOXY-2-FLUORO-1-(PHOSPHONOOXY)ETHYL]OXY}-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID
    37161
    SPR
    CHEMBL453514
    DB06145
    ZINC000257373089    		 1 C43 H74 N2 O14 InChI=1S/C43H74N2O14/c1-2
    4-21-29(19-20-46)39(59-42
    -37(49)36(45(9)10)38(27(4
    )56-42)58-35-23-43(6,51)4
    1(50)28(5)55-35)40(52-11)
    31(47)22-33(48)53-25(2)15
    -13-12-14-16-32(24)57-34-
    18-17-30(44(7)8)26(3)54-3
    4/h12-14,16,20,24-32,34-4
    2,47,49-51H,15,17-19,21-2
    3H2,1-11H3/b13-12+,16-14+
    /t24-,25-,26-,27-,28+,29+
    ,30+,31-,32+,34+,35+,36-,
    37-,38-,39+,40+,41+,42+,4
    3-/m1/s1;
    ACTOXUHEUCPTEW-CEUOBAOPSA-N    		 CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C
    /[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C
    )[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@
    H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)
    [C@H](C)O4)[C@@H]([C@H]3O)N(C)C; O=CCC4C
    (OC2OC(C(OC1OC(C)C(O)C(O)(C)C1)C(N(C)C)C
    2O)C)C(OC)C(O)CC(=O)OC(C)CC=CC=CC(OC3OC(
    C)C(N(C)C)CC3)C(C)C4; C[C@@H]1C\C=C\C=C\
    [C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H
    ](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@
    H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H]
    (O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@
    @H]([C@H](O4)C)N(C)C; CC1CC=CC=CC(C(CC(C
    (C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC
    (C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C
    (O4)C)N(C)C; CO[CH]1[CH](O)CC(=O)O[CH](C
    )CC=CC=C[CH](O[CH]2CC[CH]([CH](C)O2)N(C)
    C)[CH](C)C[CH](CC=O)[CH]1O[CH]3O[CH](C)[
    CH](O[CH]4C[C](C)(O)[CH](O)[CH](C)O4)[CH
    ]([CH]3O)N(C)C    		 SPIRAMYCIN I
    37162
    SPS
    CHEMBL105720
    DB04222
    ZINC000004742520    		 0 C13 H19 N3 O5 S2 InChI=1S/C13H19N3O5S2/c1-
    8-10(12(19)16-13(20)14-8)
    3-4-11(18)15-9(5-17)6-23(
    21)7-22-2/h3-4,9,17H,5-7H
    2,1-2H3,(H,15,18)(H2,14,1
    6,19,20)/b4-3+/t9-,23+/m0
    /s1;
    XKLZIVIOZDNKEQ-CLQLPEFOSA-N    		 CSC[S](=O)C[CH](CO)NC(=O)C=CC1=C(C)NC(=O
    )NC1=O; O=C1NC(=C(\C=C\C(=O)NC(CS(=O)CSC
    )CO)C(=O)N1)C; CC1=C(C(=O)NC(=O)N1)/C=C/
    C(=O)N[C@@H](CO)C[S@@](=O)CSC; CSC[S@](=
    O)C[C@H](CO)NC(=O)/C=C/C1=C(C)NC(=O)NC1=
    O; CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS(
    =O)CSC    		 SPARSOMYCIN
    37163
    SPT    		 0 C10 H15 N2 O7 P S InChI=1S/C10H15N2O7PS/c1-
    5-3-12(10(15)11-9(5)14)8-
    2-6(13)7(19-8)4-21-20(16,
    17)18/h3,6-8,13H,2,4H2,1H
    3,(H,11,14,15)(H2,16,17,1
    8)/t6-,7+,8+/m0/s1;
    NTABNFYUFIHXQE-XLPZGREQSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CS[P](O)(O)=O)O
    2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H]2C[
    C@@H]([C@H](O2)CSP(=O)(O)O)O; CC1=CN(C(=
    O)NC1=O)C2CC(C(O2)CSP(=O)(O)O)O; CC1=CN(
    [C@H]2C[C@H](O)[C@@H](CS[P](O)(O)=O)O2)C
    (=O)NC1=O; O=P(O)(O)SCC2OC(N1C(=O)NC(=O)
    C(=C1)C)CC2O    		 5'-THIO-THYMIDINE PHOSPHONIC ACID
    37164
    SPU
    CHEMBL1236027
    ZINC000008218753    		 5 C23 H50 N2 O5 P InChI=1S/C23H49N2O5P/c1-5
    -6-7-8-9-10-11-12-13-14-1
    5-16-17-18-23(26)22(24)21
    -30-31(27,28)29-20-19-25(
    2,3)4/h17-18,22-23,26H,5-
    16,19-21,24H2,1-4H3/p+1/b
    18-17+/t22-,23+/m0/s1;
    JLVSPVFPBBFMBE-HXSWCURESA-O    		 CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[P@](=O)
    (O)OCC[N+](C)(C)C)N)O; O=P(OCC(N)C(O)/C=
    C/CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O; CCCCC
    CCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO[P](O)(
    =O)OCC[N+](C)(C)C; CCCCCCCCCCCCCC=C[CH](
    O)[CH](N)CO[P](O)(=O)OCC[N+](C)(C)C; CCC
    CCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)
    C)N)O    		 2-{[(R)-{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}(hydroxy)phosphoryl]oxy}-N,N,N-trimethylethanaminium;
    sphingosylphosphorylcholine, sphingosine phosphorylcholine
    37165
    SPV
    DB02156
    ZINC000004096823    		 15 C3 H4 O6 S InChI=1S/C3H4O6S/c4-2(3(5
    )6)1-10(7,8)9/h1H2,(H,5,6
    )(H,7,8,9);
    BUTHMSUEBYPMKJ-UHFFFAOYSA-N    		 OC(=O)C(=O)C[S](O)(=O)=O; O=C(O)C(=O)CS(
    =O)(=O)O; C(C(=O)C(=O)O)S(=O)(=O)O    		 SULFOPYRUVATE
    37166
    SPW    		 0 C10 H20 N4 InChI=1S/C10H26N4/c11-5-3
    -9-13-7-1-2-8-14-10-4-6-1
    2/h13-14H,1-12H2/p+4/i/hD
    10;
    PFNFFQXMRSDOHW-NLAGYVBISA-R    		 [N+](CCC[N+](CCCC[N+](CCC[N+]([2H])([2H]
    )[2H])([2H])[2H])([2H])[2H])([2H])([2H])
    [2H]; [2H][N+]([2H])([2H])CCC[N+]([2H])(
    [2H])CCCC[N+]([2H])([2H])CCC[N+]([2H])([
    2H])[2H]; [2H][N+]([2H])(CCC[N+]([2H])([
    2H])[2H])CCCC[N+]([2H])([2H])CCC[N+]([2H
    ])([2H])[2H]    		 N,N'-BIS(3-AMMONIOPROPYL)BUTANE-1,4-DIAMINIUM;
    SPERMINE (FULLY DEUTERATED FORM)
    37167
    SPX
    ZINC000263620743    		 1 C53 H85 N O14 InChI=1S/C53H85NO14/c1-33
    -17-15-19-48(58)67-52(39(
    7)51(66-14)35(3)22-25-44(
    56)37(5)46(64-12)18-16-26
    -54(8)32-55)36(4)21-24-41
    (61-9)30-45(57)34(2)20-23
    -42(62-10)31-47(65-13)38(
    6)53-50(60)40(29-49(59)68
    -53)28-43(27-33)63-11/h15
    -17,19-21,23-24,26,29,32,
    34-39,41-43,45-47,50-53,5
    7,60H,18,22,25,27-28,30-3
    1H2,1-14H3/b19-15-,23-20+
    ,24-21+,26-16+,33-17+/t34
    -,35-,36-,37-,38+,39-,41-
    ,42+,43+,45-,46+,47-,50-,
    51-,52-,53-/m0/s1;
    MINVLQAHLUCDIO-WUYLRMRFSA-N    		 C[C@H]1\C=C\[C@H](C[C@@H]([C@H]([C@H]2[C
    @H](C(=CC(=O)O2)C[C@@H](C/C(=C/C=C\C(=O)
    O[C@@H]([C@H](\C=C\[C@@H](C[C@@H]1O)OC)C
    )[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)
    [C@@H](C\C=C\N(C)C=O)OC)OC)/C)OC)O)C)OC)
    OC; CC1C=CC(CC(C(C2C(C(=CC(=O)O2)CC(CC(=
    CC=CC(=O)OC(C(C=CC(CC1O)OC)C)C(C)C(C(C)C
    CC(=O)C(C)C(CC=CN(C)C=O)OC)OC)C)OC)O)C)O
    C)OC; CO[CH]1CC(=CC=CC(=O)O[CH]([CH](C)C
    =C[CH](C[CH](O)[CH](C)C=C[CH](C[CH](OC)[
    CH](C)[CH]2OC(=O)C=C(C1)[CH]2O)OC)OC)[CH
    ](C)[CH](OC)[CH](C)CCC(=O)[CH](C)[CH](CC
    =CN(C)C=O)OC)C; CO[C@@H]1C\C(=C\C=C/C(=O
    )O[C@@H]([C@@H](C)/C=C/[C@@H](C[C@H](O)[
    C@@H](C)/C=C/[C@H](C[C@H](OC)[C@@H](C)[C
    @@H]2OC(=O)C=C(C1)[C@@H]2O)OC)OC)[C@@H](
    C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@
    H](C\C=C\N(C)C=O)OC)C; O=CN(\C=C\CC(OC)C
    (C(=O)CCC(C)C(OC)C(C)C1OC(=O)C=CC=C(C)CC
    (OC)CC2=CC(=O)OC(C(C(OC)CC(OC)C=CC(C)C(O
    )CC(OC)C=CC1C)C)C2O)C)C    		 SPHINXOLIDE B;
    N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15,21,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXODODEC-1-ENYL)-N-METHYLFORMAMIDE
    37168
    SPY    		 0 C5 H5 N O3 S InChI=1S/C5H5NO3S/c7-10(8
    ,9)5-1-3-6-4-2-5/h1-4H,(H
    ,7,8,9);
    PTWLOSARXIJRRJ-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccncc1; c1cnccc1S(=O)(=O)O
    ; O=S(=O)(O)c1ccncc1    		 pyridine-4-sulfonic acid
    37169
    SPZ    		 0 C12 H30 N4 InChI=1S/C12H30N4/c1-11(1
    3)5-9-15-7-3-4-8-16-10-6-
    12(2)14/h11-12,15-16H,3-1
    0,13-14H2,1-2H3/t11-,12-/
    m0/s1;
    LXKFTCVCBKNJNM-RYUDHWBXSA-N    		 C[C@H](N)CCNCCCCNCC[C@H](C)N; NC(CCNCCCC
    NCCC(N)C)C; CC(CCNCCCCNCCC(C)N)N; C[CH](
    N)CCNCCCCNCC[CH](C)N; C[C@@H](CCNCCCCNCC
    [C@H](C)N)N    		 (3S,3'S)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine;
    bis-(3S,3'S)-methyl spermine
    37170
    SQ    		 0 C7 H12 N2 O2 InChI=1S/C7H12N2O2/c1-3-9
    -5-4(8-2)6(10)7(5)11/h4-5
    ,8-9H,3H2,1-2H3;
    FYAIPBIOBLLUAM-UHFFFAOYSA-N    		 CCN[C@@H]1[C@H](NC)C(=O)C1=O; O=C1C(=O)C
    (NCC)C1NC; CCNC1C(C(=O)C1=O)NC; CCN[CH]1
    [CH](NC)C(=O)C1=O    		 3-ETHYLAMINO-4-METHYLAMINO-CYCLOBUTANE-1,2-DIONE;
    SQUARIC ACID
    37171
    SQ0    		 10 C14 H24 N2 O5 InChI=1S/C14H24N2O5/c17-7
    -4-2-1-3-5-15-11-12(14(20
    )13(11)19)16-6-9-21-10-8-
    18/h15-18H,1-10H2;
    RJWRZWAPNJTDAQ-UHFFFAOYSA-N    		 O=C1C(NCCCCCCO)=C(NCCOCCO)C1=O; C(CCCO)C
    CNC1=C(C(=O)C1=O)NCCOCCO; OCCCCCCNC1=C(N
    CCOCCO)C(=O)C1=O    		 3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione
    37172
    SQ1    		 1 C26 H36 Cu N6 O2 S InChI=1S/C26H36N6O2S.Cu/c
    33-24(10-2-1-9-23-25-22(1
    9-35-23)30-26(34)31-25)29
    -15-18-32(16-11-20-7-3-5-
    13-27-20)17-12-21-8-4-6-1
    4-28-21;/h3-8,13-14,22-23
    ,25H,1-2,9-12,15-19H2,(H,
    29,33)(H2,30,31,34);/t22-
    ,23-,25-;/m0./s1;
    SAHQKCHSOKYSAG-LTWAPREQSA-N    		 [Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)N
    CCN(CCc3ccccn3)CCc4ccccn4; [Cu].O=C(CCCC
    [C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3
    ccccn3)CCc4ccccn4; C1C[N]2(CCC3=[N]([Cu]
    2[N]4=C1C=CC=C4)C=CC=C3)CCNC(=O)CCCC[C@H
    ]5[C@@H]6[C@H](CS5)NC(=O)N6; [Cu]15N(CCc
    2n1cccc2)(CCNC(CCCCC3C4C(CS3)NC(N4)=O)=O
    )CCc6n5cccc6; C1C[N]2(CCC3=[N]([Cu]2[N]4
    =C1C=CC=C4)C=CC=C3)CCNC(=O)CCCCC5C6C(CS5
    )NC(=O)N6    		 [N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide]copper
    37173
    SQ2    		 2 C14 H18 N4 O InChI=1S/C14H18N4O/c1-11-
    6-8-17(9-7-11)14(19)10-18
    -13-5-3-2-4-12(13)15-16-1
    8/h2-5,11H,6-10H2,1H3;
    CTUYCKVPYLPOTM-UHFFFAOYSA-N    		 CC1CCN(CC1)C(=O)Cn2c3ccccc3nn2; CC1CCN(C
    C1)C(=O)Cn2nnc3ccccc23    		 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one;
    2-(benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
    37174
    SQ3    		 1 C23 H29 Cl2 N3 O5 InChI=1S/C23H29Cl2N3O5/c1
    -23(2)15-9-28(18(30)11-33
    -17-4-3-13(24)8-16(17)25)
    20(19(15)23)22(32)27-14(1
    0-29)7-12-5-6-26-21(12)31
    /h3-4,8,12,14-15,19-20,29
    H,5-7,9-11H2,1-2H3,(H,26,
    31)(H,27,32)/t12-,14-,15-
    ,19-,20-/m0/s1;
    GDZSJNGXWJGQFB-ZUHDPNGNSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)COc3ccc
    (cc3Cl)Cl)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C
    O)C; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O
    )N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)COc4ccc(
    Cl)cc4Cl; CC1(C2C1C(N(C2)C(=O)COc3ccc(cc
    3Cl)Cl)C(=O)NC(CC4CCNC4=O)CO)C; CC1(C)C2
    C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)COc1
    ccc(Cl)cc1Cl; CC1(C)[CH]2CN([CH]([CH]12)
    C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)COc4ccc
    (Cl)cc4Cl    		 (1R,2S,5S)-3-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    37175
    SQ4
    ZINC000002169111    		 1 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c11-7-
    1-3-8(4-2-7)12-9(13)5-6-1
    0(12)14/h1-6H,11H2;
    XOPCHXSYQHXLHJ-UHFFFAOYSA-N    		 c1cc(ccc1N)N2C(=O)C=CC2=O; Nc1ccc(cc1)N2
    C(=O)C=CC2=O    		 1-(4-aminophenyl)pyrrole-2,5-dione
    37176
    SQ5    		 2 C15 H18 F N3 O2 InChI=1S/C15H18FN3O2/c16-
    11-7-12(9-17-8-11)19-14(2
    0)13(18-15(19)21)6-10-4-2
    -1-3-5-10/h7-10,13H,1-6H2
    ,(H,18,21)/t13-/m0/s1;
    MTRGOOHUDUKDJK-ZDUSSCGKSA-N    		 c1c(cncc1F)N2C(=O)C(NC2=O)CC3CCCCC3; Fc1
    cncc(c1)N2C(=O)N[C@@H](CC3CCCCC3)C2=O; c
    1c(cncc1F)N2C(=O)[C@@H](NC2=O)CC3CCCCC3;
    Fc1cncc(c1)N2C(=O)N[CH](CC3CCCCC3)C2=O    		 (5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione;
    (5~{S})-5-(cyclohexylmethyl)-3-(5-fluoranylpyridin-3-yl)imidazolidine-2,4-dione
    37177
    SQ6
    CHEMBL461164
    ZINC000001769275    		 0 C4 H7 N O4 InChI=1S/C4H7NO4/c6-3(7)1
    -5-2-4(8)9/h5H,1-2H2,(H,6
    ,7)(H,8,9);
    NBZBKCUXIYYUSX-UHFFFAOYSA-N    		 C(C(=O)O)NCC(=O)O; OC(=O)CNCC(O)=O; O=C(
    O)CNCC(=O)O    		 2,2'-azanediyldiacetic acid
    37178
    SQ7    		 1 C9 H5 Cl N2 O2 InChI=1S/C9H5ClN2O2/c10-6
    -1-3-7(4-2-6)12-8(13)5-11
    -9(12)14/h1-5H;
    NBCHVOUDLBVSEK-UHFFFAOYSA-N    		 Clc1ccc(cc1)N2C(=O)C=NC2=O; c1cc(ccc1N2C
    (=O)C=NC2=O)Cl    		 3-(4-chlorophenyl)imidazole-2,4-dione
    37179
    SQ8    		 1 C25 H23 Cl F N5 O3 InChI=1S/C25H23ClFN5O3/c1
    -29-22-9-21-15(10-31-22)7
    -18(25(33)32(21)11-23-34-
    12-16(28)13-35-23)17-5-4-
    14(8-19(17)26)24-20(27)3-
    2-6-30-24/h2-10,16,23H,11
    -13,28H2,1H3,(H,29,31)/t1
    6-,23-;
    KTACUAZSJJIUKD-QXONSOMPSA-N    		 CNc1cc2c(cn1)C=C(C(=O)N2CC3OCC(CO3)N)c4c
    cc(cc4Cl)c5c(cccn5)F; CNc1cc2N(C[CH]3OC[
    CH](N)CO3)C(=O)C(=Cc2cn1)c4ccc(cc4Cl)c5n
    cccc5F; CNc1cc2N(C[C@H]3OC[C@H](N)CO3)C(
    =O)C(=Cc2cn1)c4ccc(cc4Cl)c5ncccc5F    		 1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one
    37180
    SQ9
    CHEMBL3110227
    ZINC000095921383    		 2 C19 H24 N6 O3 S InChI=1S/C19H24N6O3S/c1-1
    1-13(8-5-9-14(11)29(21,26
    )27)16-22-15-17(23-16)24-
    19(20)25-18(15)28-10-12-6
    -3-2-4-7-12/h5,8-9,12H,2-
    4,6-7,10H2,1H3,(H2,21,26,
    27)(H3,20,22,23,24,25);
    MTASIWVJZCLGMA-UHFFFAOYSA-N    		 Cc1c(cccc1[S](N)(=O)=O)c2[nH]c3c(OCC4CCC
    CC4)nc(N)nc3n2; Cc1c(cccc1S(=O)(=O)N)c2[
    nH]c3c(n2)nc(nc3OCC4CCCCC4)N; O=S(=O)(N)
    c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4C    		 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide
    37181
    SQA
    DB03874
    ZINC000005158550    		 3 C29 H51 N InChI=1S/C29H51N/c1-25(2)
    15-11-18-28(5)21-12-19-26
    (3)16-9-10-17-27(4)20-13-
    22-29(6)23-14-24-30(7)8/h
    15-17,21-22H,9-14,18-20,2
    3-24H2,1-8H3/b26-16+,27-1
    7+,28-21+,29-22+;
    OBYAAZRQFIVRJS-GUUMBNHASA-N    		 C(=C(/CCCN(C)C)C)\CCC(=C/CC\C=C(/C)CC\C=
    C(/C)CC\C=C(/C)C)/C; CC(=CCCC(=CCCC(=CCC
    C=C(C)CCC=C(C)CCCN(C)C)C)C)C; CN(C)CCCC(
    C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C; C
    N(C)CCC\C(C)=C\CC\C(C)=C\CC\C=C(C)\CC\C=
    C(C)\CCC=C(C)C; CC(=CCC/C(=C/CC/C(=C/CC\
    C=C(/C)\CC\C=C(/C)\CCCN(C)C)/C)/C)C    		 2-AZASQUALENE;
    (4E,8E,12Z,16Z)-N,N,4,8,13,17,21-HEPTAMETHYLDOCOSA-4,8,12,16,20-PENTAEN-1-AMINE
    37182
    SQB
    CHEMBL5169576    		 2 C26 H27 Cl N6 O4 InChI=1S/C26H27ClN6O4/c1-
    14-4-7-21(35-3)23(31-14)1
    5-5-6-18(20(27)9-15)19-8-
    16-10-30-26(29-2)32-24(16
    )33(25(19)34)11-22-36-12-
    17(28)13-37-22/h4-10,17,2
    2H,11-13,28H2,1-3H3,(H,29
    ,30,32)/t17-,22-;
    SPYPSRDGJWPJCB-VVOJOOEHSA-N    		 CNc1ncc2C=C(C(=O)N(C[C@@H]3OC[C@@H](N)CO
    3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5OC; Cc1ccc
    (c(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)
    CC5OCC(CO5)N)NC)OC; CNc1ncc2C=C(C(=O)N(C
    [CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(
    C)ccc5OC    		 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    37183
    SQC
    CHEMBL4101131    		 6 C20 H19 N3 O3 InChI=1S/C20H19N3O3/c24-1
    9-17(18(20(19)25)22-13-15
    -3-1-2-8-21-15)14-4-6-16(
    7-5-14)23-9-11-26-12-10-2
    3/h1-8,22H,9-13H2;
    PPDXHFIWMLVDEJ-UHFFFAOYSA-N    		 O=C1C(NCc2ccccn2)=C(C1=O)c1ccc(cc1)N1CCO
    CC1; c1ccnc(c1)CNC2=C(C(=O)C2=O)c3ccc(cc
    3)N4CCOCC4; O=C1C(=O)C(=C1NCc2ccccn2)c3c
    cc(cc3)N4CCOCC4    		 3-[4-(morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclobut-3-ene-1,2-dione
    37184
    SQD
    CHEMBL1207915
    ZINC000095548942    		 0 C41 H78 O12 S InChI=1S/C41H78O12S/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-36(42)50-31-34
    (32-51-41-40(46)39(45)38(
    44)35(53-41)33-54(47,48)4
    9)52-37(43)30-28-26-24-22
    -20-18-16-14-12-10-8-6-4-
    2/h34-35,38-41,44-46H,3-3
    3H2,1-2H3,(H,47,48,49)/t3
    4-,35-,38-,39+,40-,41+/m1
    /s1;
    RVUUQPKXGDTQPG-JUDHQOGESA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@
    H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1
    O)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCC
    C(=O)OC[CH](CO[CH]1O[CH](C[S](O)(=O)=O)[
    CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCC
    C; O=S(=O)(O)CC1OC(OCC(OC(=O)CCCCCCCCCCC
    CCCC)COC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O;
    CCCCCCCCCCCCCCCC(=O)OC[C@H](COC1[C@@H](
    [C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)
    OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(
    =O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)
    OC(=O)CCCCCCCCCCCCCCC    		 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL;
    SULFOQUINOVOSYLDIACYLGLYCEROL
    37185
    SQE
    CHEMBL5175296    		 1 C25 H23 Cl F2 N6 O3 InChI=1S/C25H23ClF2N6O3/c
    1-30-25-31-9-14-7-17(24(3
    5)34(23(14)33-25)10-21-36
    -11-15(29)12-37-21)16-6-5
    -13(8-18(16)26)19-3-2-4-2
    0(32-19)22(27)28/h2-9,15,
    21-22H,10-12,29H2,1H3,(H,
    30,31,33)/t15-,21-;
    SPTBMDXMZIQSLW-WEHONNDLSA-N    		 CNc1ncc2C=C(C(=O)N(C[C@@H]3OC[C@@H](N)CO
    3)c2n1)c4ccc(cc4Cl)c5cccc(n5)C(F)F; CNc1
    ncc2c(n1)N(C(=O)C(=C2)c3ccc(cc3Cl)c4cccc
    (n4)C(F)F)CC5OCC(CO5)N; CNc1ncc2C=C(C(=O
    )N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c
    5cccc(n5)C(F)F    		 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    37186
    SQG
    ZINC000000999680    		 1 C10 H7 F3 N2 O2 InChI=1S/C10H7F3N2O2/c11-
    10(12,13)17-8-3-1-7(2-4-8
    )15-9(16)5-6-14/h1-4H,5H2
    ,(H,15,16);
    RCYAMEKUNPRZAA-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(NC(=O)CC#N)cc1; c1cc(ccc1
    NC(=O)CC#N)OC(F)(F)F    		 2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]ethanamide
    37187
    SQH
    CHEMBL222541
    ZINC000000057844    		 2 C15 H10 O6 InChI=1S/C15H10O6/c16-9-3
    -1-7(5-12(9)19)13-6-11(18
    )8-2-4-10(17)14(20)15(8)2
    1-13/h1-6,16-17,19-20H;
    ARYCMKPCDNHQCL-UHFFFAOYSA-N    		 Oc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2; c
    1cc(c(cc1C2=CC(=O)c3ccc(c(c3O2)O)O)O)O    		 2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one;
    3',4',7,8-Tetrahydroxyflavone
    37188
    SQI
    CHEMBL1534653
    ZINC000008214576    		 0 C16 H35 N InChI=1S/C16H35N/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h2-17H2,1H3;
    FJLUATLTXUNBOT-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCN hexadecan-1-amine
    37189
    SQK
    CHEMBL5194644    		 1 C25 H24 Cl F N6 O3 InChI=1S/C25H24ClFN6O3/c1
    -13-3-6-20(27)22(31-13)14
    -4-5-17(19(26)8-14)18-7-1
    5-9-30-25(29-2)32-23(15)3
    3(24(18)34)10-21-35-11-16
    (28)12-36-21/h3-9,16,21H,
    10-12,28H2,1-2H3,(H,29,30
    ,32)/t16-,21-;
    PTVQIBSBMWRMNS-OQIWPSSASA-N    		 CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2
    n1)c4ccc(cc4Cl)c5nc(C)ccc5F; CNc1ncc2C=C
    (C(=O)N(C[C@@H]3OC[C@@H](N)CO3)c2n1)c4cc
    c(cc4Cl)c5nc(C)ccc5F; Cc1ccc(c(n1)c2ccc(
    c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N
    )NC)F    		 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    37190
    SQL
    CHEMBL458402
    DB11460
    ZINC000006845904    		 7 C30 H50 InChI=1S/C30H50/c1-25(2)1
    5-11-19-29(7)23-13-21-27(
    5)17-9-10-18-28(6)22-14-2
    4-30(8)20-12-16-26(3)4/h1
    5-18,23-24H,9-14,19-22H2,
    1-8H3/b27-17+,28-18+,29-2
    3+,30-24+;
    YYGNTYWPHWGJRM-AAJYLUCBSA-N    		 CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C
    )C)C)C)C; C(=C/CC/C(=C/CCC(=C/CC\C=C(/C)
    CC\C=C(/C)CC\C=C(/C)C)/C)C)(\C)C; CC(=CC
    C/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C
    )\C)\C)/C)/C)C; CC(C)=CCC\C(C)=C\CC\C(C)
    =C\CC\C=C(/C)CC\C=C(C)\CCC=C(C)C; CC(C)=
    CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C
    )C    		 (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;
    squalene
    37191
    SQM
    ZINC000000040636    		 1 C12 H12 N4 O2 InChI=1S/C12H12N4O2/c1-16
    -10(11(13)17)9(7-14-16)15
    -12(18)8-5-3-2-4-6-8/h2-7
    H,1H3,(H2,13,17)(H,15,18);
    RHBYLZOCKQVWCX-UHFFFAOYSA-N    		 Cn1ncc(NC(=O)c2ccccc2)c1C(N)=O; Cn1c(c(c
    n1)NC(=O)c2ccccc2)C(=O)N    		 4-benzamido-2-methyl-pyrazole-3-carboxamide
    37192
    SQO
    CHEMBL1236036
    ZINC000058649958    		 1 C15 H18 N6 O2 InChI=1S/C15H18N6O2/c22-1
    4-10-7-12-13(8-11(10)17-9
    -18-14)20-15(19-12)16-1-2
    -21-3-5-23-6-4-21/h7-9H,1
    -6H2,(H2,16,19,20)(H,17,1
    8,22);
    IQPSZZDLHUVVGO-UHFFFAOYSA-N    		 O=C1c2cc3nc(nc3cc2N=CN1)NCCN4CCOCC4; c1c
    2c(cc3c1[nH]c(n3)NCCN4CCOCC4)N=CNC2=O; O
    =C1NC=Nc2cc3nc(NCCN4CCOCC4)[nH]c3cc12    		 2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    37193
    SQP
    ZINC000001233107    		 1 C13 H11 N O2 InChI=1S/C13H11NO2/c14-10
    -7-5-9(6-8-10)11-3-1-2-4-
    12(11)13(15)16/h1-8H,14H2
    ,(H,15,16);
    DHTPJFVSTBGVFV-UHFFFAOYSA-N    		 Nc1ccc(cc1)c2ccccc2C(O)=O; c1ccc(c(c1)c2
    ccc(cc2)N)C(=O)O    		 2-(4-aminophenyl)benzoic acid
    37194
    SQQ
    CHEMBL5180834    		 1 C31 H29 Cl N6 O4 InChI=1S/C31H29ClN6O4/c1-
    18-6-5-8-25(35-18)19-10-1
    1-22(24(32)13-19)23-12-20
    -14-34-31(36-26-7-3-4-9-2
    7(26)40-2)37-29(20)38(30(
    23)39)15-28-41-16-21(33)1
    7-42-28/h3-14,21,28H,15-1
    7,33H2,1-2H3,(H,34,36,37)
    /t21-,28-;
    OPWAUHSYJGDGRB-BFZJZIARSA-N    		 COc1ccccc1Nc2ncc3C=C(C(=O)N(C[C@@H]4OC[C
    @@H](N)CO4)c3n2)c5ccc(cc5Cl)c6cccc(C)n6;
    Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N
    (C3=O)CC5OCC(CO5)N)Nc6ccccc6OC; COc1cccc
    c1Nc2ncc3C=C(C(=O)N(C[CH]4OC[CH](N)CO4)c
    3n2)c5ccc(cc5Cl)c6cccc(C)n6    		 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one
    37195
    SQR    		 1 C20 H28 N2 O16 S InChI=1S/C20H28N2O16S/c1-
    8(25)21-13-15(27)17(12(7-
    24)36-19(13)34-10-4-2-9(3
    -5-10)22(29)30)37-20-16(2
    8)18(38-39(31,32)33)14(26
    )11(6-23)35-20/h2-5,11-20
    ,23-24,26-28H,6-7H2,1H3,(
    H,21,25)(H,31,32,33)/t11-
    ,12-,13-,14+,15-,16-,17-,
    18+,19-,20+/m1/s1;
    RWBHCBGHSHJQOQ-MRHFAZSRSA-N    		 CC(=O)NC1C(C(C(OC1Oc2ccc(cc2)N(=O)=O)CO)
    OC3C(C(C(C(O3)CO)O)OS(=O)(=O)O)O)O; CC(=
    O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2c
    cc(cc2)N(=O)=O)CO)O[C@H]3[C@@H]([C@H]([C
    @H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O; CC(=O
    )N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O
    )[CH](O[S](O)(=O)=O)[CH]2O)[CH](CO)O[CH]
    1Oc3ccc(cc3)[N](=O)=O; CC(=O)N[C@@H]1[C@
    @H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C
    @H](O[S](O)(=O)=O)[C@H]2O)[C@@H](CO)O[C@
    H]1Oc3ccc(cc3)[N](=O)=O    		 [(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
    37196
    SQS
    CHEMBL67166
    DB03203
    ZINC000008195650    		 3 C18 H37 N O2 InChI=1S/C18H37NO2/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-18(21)17(19)16-20/h
    14-15,17-18,20-21H,2-13,1
    6,19H2,1H3/b15-14+/t17-,1
    8+/m0/s1;
    WWUZIQQURGPMPG-KRWOKUGFSA-N    		 CCCCCCCCCCCCCC=CC(C(CO)N)O; CCCCCCCCCCCC
    CC=C[CH](O)[CH](N)CO; OCC(N)C(O)/C=C/CCC
    CCCCCCCCCC; CCCCCCCCCCCCC/C=C/[C@H]([C@H
    ](CO)N)O; CCCCCCCCCCCCC/C=C/[C@@H](O)[C@
    @H](N)CO    		 (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol;
    D-Sphingosine
    37197
    SQT
    ZINC000019507343    		 1 C16 H19 N5 InChI=1S/C16H19N5/c17-16(
    18)13-6-7-15(19-12-13)21-
    10-8-20(9-11-21)14-4-2-1-
    3-5-14/h1-7,12H,8-11H2,(H
    3,17,18);
    UKIJUFIFFKYHSH-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc(nc1)N2CCN(CC2)c3ccccc3)/N
    ; N=C(N)c1cnc(cc1)N1CCN(CC1)c1ccccc1; c1
    ccc(cc1)N2CCN(CC2)c3ccc(cn3)C(=N)N; NC(=
    N)c1ccc(nc1)N2CCN(CC2)c3ccccc3    		 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide
    37198
    SQU
    ZINC000014880149    		 0 C27 H56 InChI=1S/C27H56/c1-25(2)2
    1-17-13-10-8-6-7-9-11-15-
    19-23-27(5)24-20-16-12-14
    -18-22-26(3)4/h25-27H,6-2
    4H2,1-5H3/t27-/m1/s1;
    ZADHKSJXSZBQFB-HHHXNRCGSA-N    		 CC(C)CCCCCCCCCCCC[C@@H](C)CCCCCCCC(C)C;
    C(CCCCCCCC(C)CCCCCCCCCCCCC(C)C)(C)C; CC(
    C)CCCCCCCCCCCCC(C)CCCCCCCC(C)C    		 2,10,23-TRIMETHYL-TETRACOSANE;
    LIPID FRAGMENT
    37199
    SQV    		 1 C10 H13 N O3 InChI=1S/C10H13NO3/c1-7(1
    0(12)14-3)9-6-8(13-2)4-5-
    11-9/h4-7H,1-3H3/t7-/m0/s
    1;
    NUOQXTNQXZUJEZ-ZETCQYMHSA-N    		 COC(=O)[CH](C)c1cc(OC)ccn1; CC(c1cc(ccn1
    )OC)C(=O)OC; C[C@@H](c1cc(ccn1)OC)C(=O)O
    C; COC(=O)[C@@H](C)c1cc(OC)ccn1    		 methyl (2~{S})-2-(4-methoxypyridin-2-yl)propanoate
    37200
    SQW    		 1 C15 H17 N O3 InChI=1S/C15H17NO3/c1-11(
    2)19-15(18)8-7-14(17)16-1
    0-9-12-5-3-4-6-13(12)16/h
    3-6,9-11H,7-8H2,1-2H3;
    VNSAQZLLFVPFAT-UHFFFAOYSA-N    		 CC(C)OC(=O)CCC(=O)n1ccc2c1cccc2; CC(C)OC
    (=O)CCC(=O)n1ccc2ccccc12    		 propan-2-yl 4-indol-1-yl-4-oxidanylidene-butanoate
    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).