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

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    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).