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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    41001 SK7
    CHEMBL1835793
    ZINC000072127815    		 2 C10 H14 N2 O4 InChI=1S/C10H14N2O4/c1-6-
    8(3-7(4-13)5-14)12(2)10(1
    6)11-9(6)15/h3,13-14H,4-5
    H2,1-2H3,(H,11,15,16);
    BIORUVJYBNBNNA-UHFFFAOYSA-N    		 CN1C(=O)NC(=O)C(=C1C=C(CO)CO)C; O=C1C(=C
    (\C=C(/CO)CO)N(C(=O)N1)C)C; CC1=C(N(C(=O
    )NC1=O)C)C=C(CO)CO    		 6-[3-hydroxy-2-(hydroxymethyl)prop-1-en-1-yl]-1,5-dimethylpyrimidine-2,4(1H,3H)-dione
    41002 SK8
    CHEMBL313417
    ZINC000001842518    		 3 C16 H12 F N3 S InChI=1S/C16H12FN3S/c17-1
    3-3-1-11(2-4-13)14-15(12-
    5-7-18-8-6-12)20-9-10-21-
    16(20)19-14/h1-8H,9-10H2;
    YOELZIQOLWZLQC-UHFFFAOYSA-N    		 Fc1ccc(cc1)c2nc3SCCn3c2c4ccncc4; c1cc(cc
    c1c2c(n3c(n2)SCC3)c4ccncc4)F; Fc4ccc(c1n
    c3SCCn3c1c2ccncc2)cc4    		 6-(4-fluorophenyl)-5-(pyridin-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]thiazole;
    SKF-86002
    41003 SK9
    CHEMBL1618198
    ZINC000003996039    		 1 C18 H20 Cl N O2 InChI=1S/C18H20ClNO2/c1-1
    1-4-3-5-12(8-11)15-10-20(
    2)7-6-13-14(15)9-16(21)18
    (22)17(13)19/h3-5,8-9,15,
    21-22H,6-7,10H2,1-2H3/t15
    -/m1/s1;
    JXMYTVOBSFOHAF-OAHLLOKOSA-N    		 Cc1cccc(c1)[C@H]2CN(CCc3c2cc(c(c3Cl)O)O)
    C; CN1CCc2c(Cl)c(O)c(O)cc2[C@H](C1)c3ccc
    c(C)c3; Cc1cccc(c1)C2CN(CCc3c2cc(c(c3Cl)
    O)O)C; c2(cc3C(c1cccc(c1)C)CN(CCc3c(c2O)
    Cl)C)O; CN1CCc2c(Cl)c(O)c(O)cc2[CH](C1)c
    3cccc(C)c3    		 (1R)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
    41004 SKA
    CHEMBL287837
    DB08550
    ZINC000024714117    		 2 C9 H9 Cl2 N InChI=1S/C9H9Cl2N/c10-8-2
    -1-6-3-4-12-5-7(6)9(8)11/
    h1-2,12H,3-5H2;
    WFPUBEDBBOGGIQ-UHFFFAOYSA-N    		 Clc1ccc2CCNCc2c1Cl; Clc1c(Cl)ccc2c1CNCC2
    ; c1cc(c(c2c1CCNC2)Cl)Cl    		 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE;
    SK&F 64139
    41005 SKB
    CHEMBL4865301
    ZINC000004792647    		 2 C16 H11 F3 O InChI=1S/C16H11F3O/c17-16
    (18,19)14-8-4-7-13(11-14)
    15(20)10-9-12-5-2-1-3-6-1
    2/h1-11H/b10-9+;
    PBGSCTPDAVCTBJ-MDZDMXLPSA-N    		 c1ccc(cc1)/C=C/C(=O)c2cccc(c2)C(F)(F)F;
    FC(F)(F)c1cccc(c1)C(=O)/C=C/c2ccccc2; c1
    ccc(cc1)C=CC(=O)c2cccc(c2)C(F)(F)F; FC(F
    )(F)c1cccc(c1)C(=O)C=Cc2ccccc2    		 (E)-3-phenyl-1-(3-(trifluoromethyl)phenyl)prop-2-en-1-one;
    (~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
    41006 SKC 1 C24 H20 Cl F2 N5 O InChI=1S/C24H20ClF2N5O/c1
    -31-22(33)19-12-32(21-17(
    3-2-10-29-21)14-4-6-15(25
    )7-5-14)13-24(19,30-23(31
    )28)18-11-16(26)8-9-20(18
    )27/h2-11,19H,12-13H2,1H3
    ,(H2,28,30)/t19-,24+/m0/s
    1;
    JZQJSLYBFWXABF-YADARESESA-N    		 CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3ncccc3c4cc
    c(Cl)cc4)c5cc(F)ccc5F; CN1C(=O)C2CN(CC2(
    NC1=N)c3cc(ccc3F)F)c4c(cccn4)c5ccc(cc5)C
    l; Clc1ccc(cc1)c1cccnc1N1CC2(NC(=N)N(C)C
    (=O)C2C1)c1cc(F)ccc1F; [H]/N=C/1\N[C@]2(
    CN(C[C@H]2C(=O)N1C)c3c(cccn3)c4ccc(cc4)C
    l)c5cc(ccc5F)F; CN1C(=N)N[C@]2(CN(C[C@H]
    2C1=O)c3ncccc3c4ccc(Cl)cc4)c5cc(F)ccc5F    		 (2E,4aR,7aS)-6-[3-(4-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
    41007 SKD 4 C11 H17 N O8 InChI=1S/C11H17NO8/c1-4(1
    4)12-7-5(15)2-11(10(17)18
    )19-8(6(16)3-13)9(7)20-11
    /h5-9,13,15-16H,2-3H2,1H3
    ,(H,12,14)(H,17,18)/t5-,6
    +,7+,8+,9+,11+/m0/s1;
    NCMJSVDTRDLWJE-YRMXFSIDSA-N    		 O=C(NC1C(O)CC2(OC1C(O2)C(O)CO)C(=O)O)C;
    CC(=O)N[C@@H]1[C@@H](O)C[C@]2(O[C@H]([C@
    H](O)CO)[C@@H]1O2)C(O)=O; CC(=O)N[CH]1[C
    H](O)C[C]2(O[CH]([CH](O)CO)[CH]1O2)C(O)=
    O; CC(=O)N[C@@H]1[C@H](C[C@@]2(O[C@H]1[C
    @H](O2)[C@@H](CO)O)C(=O)O)O; CC(=O)NC1C(
    CC2(OC1C(O2)C(CO)O)C(=O)O)O    		 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID;
    2,7-ANHYDRO-NEU5AC
    41008 SKE
    CHEMBL191003
    ZINC000003938688    		 15 C15 H12 F2 N6 O3 S InChI=1S/C15H12F2N6O3S/c1
    6-10-2-1-3-11(17)12(10)13
    (24)23-14(18)21-15(22-23)
    20-8-4-6-9(7-5-8)27(19,25
    )26/h1-7H,(H2,19,25,26)(H
    3,18,20,21,22);
    KDKUVYLMPJIGKA-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)
    S(=O)(=O)N)N)F; O=C(c1c(F)cccc1F)n2nc(nc
    2N)Nc3ccc(cc3)S(=O)(=O)N; Nc1nc(Nc2ccc(c
    c2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F    		 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide
    41009 SKF
    CHEMBL26717
    DB03468
    ZINC000020397736    		 2 C9 H12 N2 O2 S InChI=1S/C9H12N2O2S/c10-1
    4(12,13)9-2-1-7-3-4-11-6-
    8(7)5-9/h1-2,5,11H,3-4,6H
    2,(H2,10,12,13);
    UGLLZXSYRBMNOS-UHFFFAOYSA-N    		 O=S(=O)(c1ccc2c(c1)CNCC2)N; c1cc2c(cc1S(
    =O)(=O)N)CNCC2; N[S](=O)(=O)c1ccc2CCNCc2
    c1    		 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE
    41010 SKG
    ZINC000001707292    		 2 C7 H15 N O2 InChI=1S/C7H15NO2/c1-4(2)
    5(3)6(8)7(9)10/h4-6H,8H2,
    1-3H3,(H,9,10)/t5-,6-/m0/
    s1;
    VFEDCKXLINRKLV-WDSKDSINSA-N    		 CC(C)C(C)C(C(=O)O)N; C[C@H]([C@@H](C(=O)
    O)N)C(C)C; CC(C)[CH](C)[CH](N)C(O)=O; CC
    (C)[C@H](C)[C@H](N)C(O)=O    		 4-methylisoleucine;
    2~{S},3~{S})-2-azanyl-3,4-dimethyl-pentanoic acid
    41011 SKH 0 C12 H22 N2 O6 InChI=1S/C12H22N2O6/c1-12
    (20,7-10(16)17)6-9(15)14-
    5-3-2-4-8(13)11(18)19/h8,
    20H,2-7,13H2,1H3,(H,14,15
    )(H,16,17)(H,18,19)/t8-,1
    2-/m0/s1;
    AIRHRYXMAJQOFD-UFBFGSQYSA-N    		 C[C](O)(CC(O)=O)CC(=O)NCCCC[CH](N)C(O)=O
    ; CC(CC(=O)NCCCCC(C(=O)O)N)(CC(=O)O)O; C
    [C@](CC(=O)NCCCC[C@@H](C(=O)O)N)(CC(=O)O
    )O; C[C@@](O)(CC(O)=O)CC(=O)NCCCC[C@H](N
    )C(O)=O    		 (3~{S})-5-[[(5~{S})-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]-3-methyl-3-oxidanyl-5-oxidanylidene-pentanoic acid
    41012 SKI
    CHEMBL97771
    ZINC000001386783    		 2 C22 H19 N3 O3 InChI=1S/C22H19N3O3/c1-26
    -20-12-18-19(13-21(20)27-
    2)23-14-24-22(18)25-15-8-
    10-17(11-9-15)28-16-6-4-3
    -5-7-16/h3-14H,1-2H3,(H,2
    3,24,25);
    DMWVGXGXHPOEPT-UHFFFAOYSA-N    		 COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
    ; COc1cc2c(cc1OC)ncnc2Nc3ccc(cc3)Oc4cccc
    c4; COc1cc2c(cc1OC)ncnc2Nc1ccc(Oc2ccccc2
    )cc1    		 6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine
    41013 SKJ
    ZINC000013355117    		 2 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-4-
    5(2)6(8)7(9)10/h5-6H,3-4,
    8H2,1-2H3,(H,9,10)/t5-,6+
    /m1/s1;
    KWSUGULOZFMUDH-RITPCOANSA-N    		 CCC[CH](C)[CH](N)C(O)=O; CCC[C@@H](C)[C@
    H](N)C(O)=O; CCCC(C)C(C(=O)O)N; CCC[C@@H
    ](C)[C@@H](C(=O)O)N    		 beta-methylnorleucine;
    (2~{S},3~{R})-2-azanyl-3-methyl-hexanoic acid
    41014 SKK
    CHEMBL1929396
    DB12417
    ZINC000070647144    		 2 C19 H25 N7 O2 InChI=1S/C19H25N7O2/c1-13
    -7-16-21-9-14(11-26(16)24
    -13)18(28)22-12-19(2,3)23
    -10-17(27)25-6-4-5-15(25)
    8-20/h7,9,11,15,23H,4-6,1
    0,12H2,1-3H3,(H,22,28)/t1
    5-/m0/s1;
    LDXYBEHACFJIEL-HNNXBMFYSA-N    		 N#CC3N(C(=O)CNC(C)(C)CNC(=O)c1cn2nc(cc2n
    c1)C)CCC3; Cc1cc2ncc(cn2n1)C(=O)NCC(C)(C
    )NCC(=O)N3CCC[C@H]3C#N; Cc1cc2ncc(cn2n1)
    C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N; Cc1cc2n
    cc(cn2n1)C(=O)NCC(C)(C)NCC(=O)N3CCC[CH]3
    C#N    		 N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide;
    Anagliptin
    41015 SKL
    ZINC000005174228    		 1 C21 H14 Cl N3 O4 InChI=1S/C21H14ClN3O4/c1-
    12-2-9-19-18(10-12)24-21(
    29-19)13-3-5-14(6-4-13)23
    -20(26)16-11-15(25(27)28)
    7-8-17(16)22/h2-11H,1H3,(
    H,23,26);
    QOGCYSGDLXDRAI-UHFFFAOYSA-N    		 Cc1ccc2c(c1)nc(o2)c3ccc(cc3)NC(=O)c4cc(c
    cc4Cl)[N+](=O)[O-]; Cc1ccc2oc(nc2c1)c3cc
    c(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3; [O
    -][N+](=O)c1cc(c(Cl)cc1)C(=O)Nc1ccc(cc1)
    c1nc2cc(C)ccc2o1    		 2-chloro-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide
    41016 SKM
    CHEMBL290345
    ZINC000003860720    		 63 C7 H10 O5 InChI=1S/C7H10O5/c8-4-1-3
    (7(11)12)2-5(9)6(4)10/h1,
    4-6,8-10H,2H2,(H,11,12)/t
    4-,5-,6-/m1/s1;
    JXOHGGNKMLTUBP-HSUXUTPPSA-N    		 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O; C1
    C(C(C(C=C1C(=O)O)O)O)O; C1[C@H]([C@@H]([
    C@@H](C=C1C(=O)O)O)O)O; O[CH]1CC(=C[CH](
    O)[CH]1O)C(O)=O; O=C(O)C1=CC(O)C(O)C(O)C
    1    		 (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID;
    SHIKIMATE
    41017 SKN
    CHEMBL5188533    		 6 C24 H27 B N4 O4 InChI=1S/C24H27BN4O4/c1-2
    -17-9-6-10-19(13-17)15-22
    (25(32)33)29-23(30)20(14-
    18-7-4-3-5-8-18)28-24(31)
    21-16-26-11-12-27-21/h3-1
    3,16,20,22,32-33H,2,14-15
    H2,1H3,(H,28,31)(H,29,30)
    /t20-,22-/m0/s1;
    RQXXOBNVVACHIB-UNMCSNQZSA-N    		 CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=
    O)c3cnccn3)B(O)O)c1; B(C(Cc1cccc(c1)CC)N
    C(=O)C(Cc2ccccc2)NC(=O)c3cnccn3)(O)O; B(
    [C@H](Cc1cccc(c1)CC)NC(=O)[C@H](Cc2ccccc
    2)NC(=O)c3cnccn3)(O)O; CCc1cccc(C[C@H](N
    C(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)B(O)
    O)c1    		 ((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid;
    [(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid;
    [2-(3-ethylphenyl)-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]ethyl]boronic acid
    41018 SKO
    CHEMBL3586660
    ZINC000261075378    		 3 C17 H25 N5 InChI=1S/C17H25N5/c1-13-1
    1-15(20-16(18)12-13)8-7-1
    4-5-4-6-17(21-14)22(3)10-
    9-19-2/h4-6,11-12,19H,7-1
    0H2,1-3H3,(H2,18,20);
    AVQUEPVPLWZPMB-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cccc(n2)N(C)CCNC; CNCC
    N(C)c1cccc(CCc2cc(C)cc(N)n2)n1    		 N'-[6-[2-(6-AZANYL-4-METHYL-PYRIDIN-2-YL)ETHYL]PYRIDIN-2-YL]-N,N'-DIMETHYL-ETHANE-1,2-DIAMINE
    41019 SKP
    DB03116
    ZINC000016052263    		 2 C10 H16 O14 P2 InChI=1S/C10H16O14P2/c1-1
    0(9(14)15,24-26(19,20)21)
    22-5-2-4(8(12)13)3-6(7(5)
    11)23-25(16,17)18/h3,5-7,
    11H,2H2,1H3,(H,12,13)(H,1
    4,15)(H2,16,17,18)(H2,19,
    20,21)/t5-,6-,7+,10+/m1/s
    1;
    QUQKBSPZUVNKIF-JQCUSGDOSA-N    		 C[C](O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O
    )C(O)=O)(O[P](O)(O)=O)C(O)=O; O=C(O)C(OP
    (=O)(O)O)(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)
    O)C; CC(C(=O)O)(OC1CC(=CC(C1O)OP(=O)(O)O
    )C(=O)O)OP(=O)(O)O; C[C@](C(=O)O)(O[C@@H
    ]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O)O
    P(=O)(O)O; C[C@](O[C@@H]1CC(=C[C@@H](O[P
    ](O)(O)=O)[C@H]1O)C(O)=O)(O[P](O)(O)=O)C
    (O)=O    		 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPHONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID;
    5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPHATE
    41020 SKQ 4 C14 H19 Cl N4 O2 InChI=1S/C14H19ClN4O2/c15
    -13-11(8-16-17-14(13)21)1
    8-6-7-19(12(20)9-18)10-4-
    2-1-3-5-10/h8,10H,1-7,9H2
    ,(H,17,21);
    XKGWJQQBZFNYMZ-UHFFFAOYSA-N    		 ClC1=C(C=NNC1=O)N2CCN(C3CCCCC3)C(=O)C2;
    C1CCC(CC1)N2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl    		 5-chloranyl-4-(4-cyclohexyl-3-oxidanylidene-piperazin-1-yl)-1~{H}-pyridazin-6-one;
    GFB-9289
    41021 SKR 1 C23 H37 N O5 InChI=1S/C23H37NO5/c1-12(
    10-24-14(3)25)17-8-19(26)
    23(4)9-18-15(11-29-5)6-7-
    16(18)13(2)21(27)22(28)20
    (17)23/h9,12-13,15-16,19,
    21-22,26-28H,6-8,10-11H2,
    1-5H3,(H,24,25)/b18-9-/t1
    2-,13-,15-,16+,19+,21-,22
    -,23+/m1/s1;
    VGNIDQRGZSBUED-FXMNBVRKSA-N    		 COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H
    ](O)C3=C(C[C@H](O)[C@]3(C)\C=C1\2)[C@H](
    C)CNC(C)=O; C[C@@H]1[C@@H]\2CC[C@@H](/C2
    =C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O)[C
    @H](C)CNC(=O)C)O)C)COC; COC[CH]1CC[CH]2[
    CH](C)[CH](O)[CH](O)C3=C(C[CH](O)[C]3(C)
    C=C12)[CH](C)CNC(C)=O; CC1C2CCC(C2=CC3(C
    (CC(=C3C(C1O)O)C(C)CNC(=O)C)O)C)COC    		 ~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,8,9-tris(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]ethanamide
    41022 SKT
    CHEMBL34615
    ZINC000003804535    		 1 C16 H16 O7 InChI=1S/C16H16O7/c17-11-
    4-1-9(2-5-11)3-6-14(19)23
    -13-8-10(16(21)22)7-12(18
    )15(13)20/h1-7,12-13,15,1
    7-18,20H,8H2,(H,21,22)/b6
    -3+/t12-,13-,15-/m1/s1;
    GVECSFFLZYNEBO-PDXJTRCTSA-N    		 c1cc(ccc1C=CC(=O)OC2CC(=CC(C2O)O)C(=O)O)
    O; O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)
    [CH]1O)C(O)=O; c1cc(ccc1/C=C/C(=O)O[C@@H
    ]2CC(=C[C@H]([C@H]2O)O)C(=O)O)O; O[C@@H]
    1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@
    H]1O)C(O)=O    		 (3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid
    41023 SKU 2 C18 H14 Cl N O7 S3 InChI=1S/C18H14ClNO7S3/c1
    -27-18(21)17-15(10-16(28-
    17)11-5-7-12(19)8-6-11)20
    -29(22,23)13-3-2-4-14(9-1
    3)30(24,25)26/h2-10,20H,1
    H3,(H,24,25,26);
    MDEJRDZUPXQYRK-UHFFFAOYSA-N    		 COC(=O)c1c(cc(s1)c2ccc(cc2)Cl)NS(=O)(=O)
    c3cccc(c3)S(=O)(=O)O; COC(=O)c1sc(cc1N[S
    ](=O)(=O)c2cccc(c2)[S](O)(=O)=O)c3ccc(Cl
    )cc3    		 3-[[5-(4-chlorophenyl)-2-methoxycarbonyl-thiophen-3-yl]sulfamoyl]benzenesulfonic acid
    41024 SKV
    CHEMBL4636208    		 1 C28 H28 F4 N6 O4 InChI=1S/C28H28F4N6O4/c1-
    15(2)22(34-23(39)19-13-17
    (28(30,31)32)4-6-20(19)29
    )24(40)37-10-8-27(9-11-37
    )25(41)36(3)26(42)38(27)1
    8-5-7-21-16(12-18)14-33-3
    5-21/h4-7,12-15,22H,8-11H
    2,1-3H3,(H,33,35)(H,34,39
    )/t22-/m1/s1;
    CDSKRHGFXHZEQL-JOCHJYFZSA-N    		 CC(C)C(C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2c3c
    cc4c(c3)c[nH]n4)C)NC(=O)c5cc(ccc5F)C(F)(
    F)F; CC(C)[CH](NC(=O)c1cc(ccc1F)C(F)(F)F
    )C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O)c4ccc5n
    [nH]cc5c4; CC(C)[C@@H](NC(=O)c1cc(ccc1F)
    C(F)(F)F)C(=O)N2CCC3(CC2)N(C(=O)N(C)C3=O
    )c4ccc5n[nH]cc5c4; CC(C)[C@H](C(=O)N1CCC
    2(CC1)C(=O)N(C(=O)N2c3ccc4c(c3)c[nH]n4)C
    )NC(=O)c5cc(ccc5F)C(F)(F)F    		 2-fluoranyl-~{N}-[(2~{R})-1-[1-(2~{H}-indazol-5-yl)-3-methyl-2,4-bis(oxidanylidene)-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-5-(trifluoromethyl)benzamide
    41025 SKW
    CHEMBL5093426
    ZINC000141493347    		 1 C17 H17 Br N4 O S InChI=1S/C17H17BrN4OS/c1-
    17(7-8-24-16(19)22-17)11-
    3-2-4-13(9-11)21-15(23)14
    -6-5-12(18)10-20-14/h2-6,
    9-10H,7-8H2,1H3,(H2,19,22
    )(H,21,23)/t17-/m0/s1;
    FSIYTVBWWROBPT-KRWDZBQOSA-N    		 C[C@]1(CCSC(=N1)N)c2cccc(c2)NC(=O)c3ccc(
    cn3)Br; C[C]1(CCSC(=N1)N)c2cccc(NC(=O)c3
    ccc(Br)cn3)c2; C[C@]1(CCSC(=N1)N)c2cccc(
    NC(=O)c3ccc(Br)cn3)c2; CC1(CCSC(=N1)N)c2
    cccc(c2)NC(=O)c3ccc(cn3)Br    		 ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide;
    (S)-N-(3-(2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)phenyl)-5-bromopicolinamide
    41026 SKX 1 C25 H25 F2 N5 O4 InChI=1S/C25H25F2N5O4/c1-
    3-31(4-2)18-7-5-16-9-19(2
    4(34)36-22(16)11-18)23(33
    )29-12-25(35,13-32-15-28-
    14-30-32)20-8-6-17(26)10-
    21(20)27/h5-11,14-15,35H,
    3-4,12-13H2,1-2H3,(H,29,3
    3)/t25-/m0/s1;
    QYBYHULZZSKXIJ-VWLOTQADSA-N    		 CCN(CC)c1ccc2C=C(C(=O)NC[C@](O)(Cn3cncn3
    )c4ccc(F)cc4F)C(=O)Oc2c1; CCN(CC)c1ccc2c
    (c1)OC(=O)C(=C2)C(=O)NC[C@](Cn3cncn3)(c4
    ccc(cc4F)F)O; CCN(CC)c1ccc2C=C(C(=O)NC[C
    ](O)(Cn3cncn3)c4ccc(F)cc4F)C(=O)Oc2c1; F
    c1ccc(c(F)c1)C(O)(Cn1cncn1)CNC(=O)C1=Cc2
    ccc(cc2OC1=O)N(CC)CC; CCN(CC)c1ccc2c(c1)
    OC(=O)C(=C2)C(=O)NCC(Cn3cncn3)(c4ccc(cc4
    F)F)O    		 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide
    41027 SKY
    CHEMBL600003
    ZINC000045368160    		 1 C18 H19 N3 O5 InChI=1S/C18H19N3O5/c22-9
    -14-15(23)16(24)17(25)18(
    26-14)21-8-13(19-20-21)12
    -6-5-10-3-1-2-4-11(10)7-1
    2/h1-8,14-18,22-25H,9H2/t
    14-,15-,16+,17-,18-/m1/s1;
    BQMXQDYTYFMQSE-UYTYNIKBSA-N    		 c1ccc2cc(ccc2c1)c3cn(nn3)[C@H]4[C@@H]([C
    @H]([C@@H]([C@H](O4)CO)O)O)O; c1ccc2cc(c
    cc2c1)c3cn(nn3)C4C(C(C(C(O4)CO)O)O)O; n1
    nn(cc1c3cc2ccccc2cc3)C4OC(C(O)C(O)C4O)CO
    ; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc
    (nn2)c3ccc4ccccc4c3; OC[C@H]1O[C@H]([C@H
    ](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3ccc4ccc
    cc4c3    		 1-beta-D-glucopyranosyl-4-naphthalen-2-yl-1H-1,2,3-triazole
    41028 SKZ 1 C16 H22 Fe N4 O9 InChI=1S/C16H25N4O9.Fe/c1
    -11(21)19(28)7-3-5-17-13(
    23)9-16(27,15(25)26)10-14
    (24)18-6-4-8-20(29)12(2)2
    2;/h21-22H,1-10H2,(H,17,2
    3)(H,18,24)(H,25,26);/q-3
    ;+6/p-3;
    KGGQZTFRTARRPX-UHFFFAOYSA-K    		 C=C1O[Fe]2345O[N@@]1CCCNC(=O)CC(CC(=O)NC
    CC[N@@](O2)C(=C)O3)(O4)C(=O)O5; O=C3O[Fe
    ]5124O/C(=C)N(O1)CCCNC(=O)CC3(O2)CC(=O)N
    CCCN(O4)C(\O5)=C; C=C1N2CCCNC(=O)CC34CC(
    =O)NCCCN5C(=C)O[Fe](O1)(O3)(O2)(O5)OC4=O
    ; C=C1O[Fe]2345O[N]1CCCNC(=O)CC(CC(=O)NC
    CC[N](O2)C(=C)O3)(O4)C(=O)O5    		 [2-(hydroxy-kappaO)-4-[(3-{(hydroxy-kappaO)[1-(hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-{2-[(3-{(hydroxy-kappaO)[1- (hydroxy-kappaO)ethenyl]amino}propyl)amino]-2-oxoethyl}-4-oxobutanoato(6-)-kappaO]iron;
    Schizokinen
    41029 SL0
    CHEMBL240954
    ZINC000028875874    		 1 C25 H24 O12 InChI=1S/C25H24O12/c1-10-
    21(34-11(2)26)24(35-12(3)
    27)20(32)25(33-10)37-23-1
    9(31)18-16(30)8-15(29)9-1
    7(18)36-22(23)13-4-6-14(2
    8)7-5-13/h4-10,20-21,24-2
    5,28-30,32H,1-3H3/t10-,20
    +,21-,24-,25-/m0/s1;
    SXOZSDJHGMAEGZ-IGKKHSBFSA-N    		 C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4
    ccc(O)cc4)[CH](O)[CH](OC(C)=O)[CH]1OC(C)
    =O; CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)
    O)O)c4ccc(cc4)O)O)OC(=O)C)OC(=O)C; C[C@@
    H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4c
    cc(O)cc4)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(
    C)=O; O=C2C(OC1OC(C(OC(=O)C)C(OC(=O)C)C1
    O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)cc4    		 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranoside;
    SL 0101-1
    41030 SL1
    ZINC000016051600    		 1 C30 H33 N7 O5 S InChI=1S/C30H33N7O5S/c31-
    30(32)33-17-9-14-23(19-38
    )34-26(39)18-37-25-16-8-7
    -15-24(25)27(22-12-5-2-6-
    13-22)35-28(29(37)40)36-4
    3(41,42)20-21-10-3-1-4-11
    -21/h1-8,10-13,15-16,19,2
    3,28,36H,9,14,17-18,20H2,
    (H,34,39)(H4,31,32,33)/t2
    3-,28+/m0/s1;
    JVZSQVNCJHGRDE-NEKDWFFYSA-N    		 NC(=N)NCCC[CH](NC(=O)CN1C(=O)[CH](N[S](=
    O)(=O)Cc2ccccc2)N=C(c3ccccc3)c4ccccc14)C
    =O; c1ccc(cc1)CS(=O)(=O)N[C@@H]2C(=O)N(c
    3ccccc3C(=N2)c4ccccc4)CC(=O)N[C@@H](CCCN
    C(=N)N)C=O; NC(=N)NCCC[C@H](NC(=O)CN1C(=
    O)[C@@H](N[S](=O)(=O)Cc2ccccc2)N=C(c3ccc
    cc3)c4ccccc14)C=O; O=CC(NC(=O)CN1C(=O)C(
    N=C(c2ccccc12)c3ccccc3)NS(=O)(=O)Cc4cccc
    c4)CCCNC(=[N@H])N; c1ccc(cc1)CS(=O)(=O)N
    C2C(=O)N(c3ccccc3C(=N2)c4ccccc4)CC(=O)NC
    (CCCNC(=N)N)C=O    		 N-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-2-{(3R)-3-[(BENZYLSULFONYL)AMINO]-2-OXO-5-PHENYL-2,3-DIHYDRO-1H-1,4-BENZODIAZEPIN-1-YL}ACETAMIDE
    41031 SL2
    ZINC000058661145    		 0 C19 H28 N6 O11 P2 InChI=1S/C19H28N6O11P2/c1
    -18(2)6-11(19(3,4)25(18)2
    7)17(26)35-12-5-10(7-33-3
    8(31,32)36-37(28,29)30)34
    -16(12)24-9-23-13-14(20)2
    1-8-22-15(13)24/h6,8-10,1
    2,16,27H,5,7H2,1-4H3,(H,3
    1,32)(H2,20,21,22)(H2,28,
    29,30)/t10-,12+,16+/m0/s1;
    OKZJCCJOTGBQMI-KANYHAFZSA-N    		 CC1(C)C=C(C(=O)O[C@@H]2C[C@@H](CO[P@@](O
    )(=O)O[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc3
    4)C(C)(C)N1O; CC1(C=C(C(N1O)(C)C)C(=O)OC
    2CC(OC2n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O
    )O)C; CC1(C=C(C(N1O)(C)C)C(=O)O[C@@H]2C[
    C@H](O[C@H]2n3cnc4c3ncnc4N)CO[P@](=O)(O)
    OP(=O)(O)O)C; O=P(O)(O)OP(=O)(O)OCC4OC(n
    2cnc1c(ncnc12)N)C(OC(=O)C3=CC(N(O)C3(C)C
    )(C)C)C4; CC1(C)C=C(C(=O)O[CH]2C[CH](CO[
    P](O)(=O)O[P](O)(O)=O)O[CH]2n3cnc4c(N)nc
    nc34)C(C)(C)N1O    		 3'-DEOXY-2'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL) ADENOSINE 5'-DIPHOSPHATE
    41032 SL3
    ZINC000058661149    		 0 C19 H28 N6 O11 P2 InChI=1S/C19H28N6O11P2/c1
    -18(2)6-10(19(3,4)25(18)2
    7)17(26)35-11-5-13(24-9-2
    3-14-15(20)21-8-22-16(14)
    24)34-12(11)7-33-38(31,32
    )36-37(28,29)30/h6,8-9,11
    -13,27H,5,7H2,1-4H3,(H,31
    ,32)(H2,20,21,22)(H2,28,2
    9,30)/t11-,12+,13+/m0/s1;
    FRRWKBVVFMOZOW-YNEHKIRRSA-N    		 O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)
    N)CC4OC(=O)C3=CC(N(O)C3(C)C)(C)C; CC1(C=
    C(C(N1O)(C)C)C(=O)OC2CC(OC2COP(=O)(O)OP(
    =O)(O)O)n3cnc4c3ncnc4N)C; CC1(C=C(C(N1O)
    (C)C)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@@]
    (=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)C; CC1(
    C)C=C(C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@]
    (O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34)C(C
    )(C)N1O; CC1(C)C=C(C(=O)O[CH]2C[CH](O[CH
    ]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncn
    c34)C(C)(C)N1O    		 2'-DEOXY-3'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL) ADENOSINE 5'-DIPHOSPHATE
    41033 SL4 2 C23 H20 F N3 O4 S InChI=1S/C23H20FN3O4S/c1-
    23(2,3)21-20(28)18(19-15-
    6-4-5-7-17(15)32(30,31)26
    -19)22(29)27(21)12-13-8-9
    -16(24)14(10-13)11-25/h4-
    10,21,28H,12H2,1-3H3/t21-
    /m1/s1;
    AYAOVCPFNMGVER-OAQYLSRUSA-N    		 CC(C)(C)[C@@H]1N(Cc2ccc(F)c(c2)C#N)C(=O)
    C(=C1O)C3=N[S](=O)(=O)c4ccccc34; CC(C)(C
    )C1C(=C(C(=O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=
    O)(=O)c4c3cccc4)O; CC(C)(C)[C@H]1C(=C(C(
    =O)N1Cc2ccc(c(c2)C#N)F)C3=NS(=O)(=O)c4c3
    cccc4)O; CC(C)(C)[CH]1N(Cc2ccc(F)c(c2)C#
    N)C(=O)C(=C1O)C3=N[S](=O)(=O)c4ccccc34    		 5-[[(2~{S})-4-[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-2-~{tert}-butyl-3-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-1-yl]methyl]-2-fluoranyl-benzenecarbonitrile
    41034 SL5 0 C8 H15 N O5 InChI=1S/C8H15NO4.H2O/c1-
    3-12-4-6-9-7(8(10)11)5(2)
    13-6;/h5-7,9H,3-4H2,1-2H3
    ,(H,10,11);1H2/p-1/t5-,6+
    ,7+;/m1./s1;
    DCKIKIARQLUQCX-NLRFIBDTSA-M    		 C[C@@H]1[C@H](N[C@@H](O1)COCCO)C(=O)O; C
    [CH]1O[CH](COCCO)N[CH]1C(O)=O; CC1C(NC(O
    1)COCCO)C(=O)O; C[C@H]1O[C@@H](COCCO)N[C
    @@H]1C(O)=O; O=C(O)C1NC(OC1C)COCCO    		 (2S,4S,5R)-2-[(2-hydroxyethoxy)methyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
    41035 SL6
    CHEMBL2040554
    ZINC000003946467    		 4 C23 H30 Cl N O4 InChI=1S/C23H30ClNO4/c24-
    19-8-6-17(7-9-19)15-23(21
    (27)14-20(26)22(28)29)10-
    12-25(13-11-23)16-18-4-2-
    1-3-5-18/h6-9,14,18,26H,1
    -5,10-13,15-16H2,(H,28,29
    )/b20-14-;
    XWMHHMXKNMXGDP-ZHZULCJRSA-N    		 c1cc(ccc1CC2(CCN(CC2)CC3CCCCC3)C(=O)C=C(
    C(=O)O)O)Cl; OC(=O)C(O)=CC(=O)C1(CCN(CC1
    )CC2CCCCC2)Cc3ccc(Cl)cc3; c1cc(ccc1CC2(C
    CN(CC2)CC3CCCCC3)C(=O)/C=C(/C(=O)O)\O)Cl
    ; O=C(O)C(\O)=C\C(=O)C2(CCN(CC1CCCCC1)CC
    2)Cc3ccc(Cl)cc3; OC(=O)C(/O)=C/C(=O)C1(C
    CN(CC1)CC2CCCCC2)Cc3ccc(Cl)cc3    		 (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
    41036 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
    41037 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
    41038 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
    41039 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
    41040 SLB
    CHEMBL165084
    DB04265
    ZINC000003793840    		 128 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
    41041 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
    41042 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
    41043 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
    41044 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
    41045 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
    41046 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
    41047 SLI
    CHEMBL82970
    DB19376
    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
    41048 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
    41049 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
    41050 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
    41051 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
    41052 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)
    41053 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
    41054 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
    41055 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
    41056 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
    41057 SLS
    ZINC000039470953    		 3 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
    41058 SLT
    DB03296    		 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
    41059 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
    41060 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
    41061 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
    41062 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
    41063 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
    41064 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
    41065 SM 10 Sm InChI=1S/Sm/q+3;
    DOSGOCSVHPUUIA-UHFFFAOYSA-N    		 [Sm+3] SAMARIUM (III) ION
    41066 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
    41067 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
    41068 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
    41069 SM4
    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
    41070 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
    41071 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
    41072 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
    41073 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
    41074 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
    41075 SMA
    CHEMBL486556    		 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
    41076 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
    41077 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
    41078 SMD
    DB02422    		 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
    41079 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
    41080 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
    41081 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
    41082 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
    41083 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
    41084 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
    41085 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
    41086 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
    41087 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
    41088 SMO 0 Mo O2 S InChI=1S/Mo.2O.S;
    BSDYLDOYZVCHEU-UHFFFAOYSA-N    		 O=[Mo](=O)=S DIOXOSULFIDOMOLYBDENUM(VI) ION
    41089 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
    41090 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
    41091 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
    41092 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
    41093 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
    41094 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
    41095 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
    41096 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
    41097 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
    41098 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
    41099 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
    41100 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
    41101 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
    41102 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
    41103 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
    41104 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
    41105 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
    41106 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
    41107 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
    41108 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
    41109 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
    41110 SNA
    CHEMBL1235987    		 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
    41111 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
    41112 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
    41113 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
    41114 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
    41115 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
    41116 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
    41117 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
    41118 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
    41119 SNJ
    CHEMBL223155
    ZINC000018158601    		 2 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
    41120 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
    41121 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
    41122 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
    41123 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
    41124 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
    41125 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
    41126 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
    41127 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
    41128 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}
    41129 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
    41130 SNU
    ZINC000000159039    		 7 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
    41131 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
    41132 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
    41133 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
    41134 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
    41135 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
    41136 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
    41137 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
    41138 SO2
    CHEMBL1235997
    DB16426    		 1 O2 S InChI=1S/O2S/c1-3-2;
    RAHZWNYVWXNFOC-UHFFFAOYSA-N    		 O=[S]=O; O=S=O SULFUR DIOXIDE
    41139 SO3 217 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
    41140 SO4
    DB14546    		 1986 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
    41141 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
    41142 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
    41143 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
    41144 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
    41145 SOA
    CHEMBL1235999
    DB03058
    ZINC000000331680    		 3 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
    41146 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
    41147 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
    41148 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
    41149 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
    41150 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
    41151 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
    41152 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
    41153 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
    41154 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
    41155 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
    41156 SOM
    DB02845    		 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
    41157 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
    41158 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
    41159 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
    41160 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
    41161 SOR
    CHEMBL1682
    DB01638
    ZINC000018279893    		 66 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
    41162 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
    41163 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
    41164 SOU
    CHEMBL1369384
    ZINC000001531610    		 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
    41165 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
    41166 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
    41167 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
    41168 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
    41169 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
    41170 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
    41171 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
    41172 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
    41173 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
    41174 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
    41175 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
    41176 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
    41177 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
    41178 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
    41179 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
    41180 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
    41181 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
    41182 SPD
    CHEMBL19612
    DB03566
    ZINC000001532612    		 119 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)
    41183 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
    41184 SPF 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
    41185 SPG
    DB03146    		 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
    41186 SPH
    CHEMBL1236019    		 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
    41187 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
    41188 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
    41189 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)
    41190 SPL
    CHEMBL444463    		 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
    41191 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
    41192 SPN
    ZINC000064437266    		 219 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
    41193 SPO
    ZINC000064446704    		 1178 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
    41194 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
    41195 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
    41196 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
    41197 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
    41198 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
    41199 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
    41200 SPV
    DB02156
    ZINC000004096823    		 21 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
    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).