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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
    41201
    SPW    		 0 C10 H20 N4 InChI=1S/C10H26N4/c11-5-3
    -9-13-7-1-2-8-14-10-4-6-1
    2/h13-14H,1-12H2/p+4/i/hD
    10;
    PFNFFQXMRSDOHW-NLAGYVBISA-R    		 [N+](CCC[N+](CCCC[N+](CCC[N+]([2H])([2H]
    )[2H])([2H])[2H])([2H])[2H])([2H])([2H])
    [2H]; [2H][N+]([2H])([2H])CCC[N+]([2H])(
    [2H])CCCC[N+]([2H])([2H])CCC[N+]([2H])([
    2H])[2H]; [2H][N+]([2H])(CCC[N+]([2H])([
    2H])[2H])CCCC[N+]([2H])([2H])CCC[N+]([2H
    ])([2H])[2H]    		 N,N'-BIS(3-AMMONIOPROPYL)BUTANE-1,4-DIAMINIUM;
    SPERMINE (FULLY DEUTERATED FORM)
    41202
    SPX
    ZINC000263620743    		 1 C53 H85 N O14 InChI=1S/C53H85NO14/c1-33
    -17-15-19-48(58)67-52(39(
    7)51(66-14)35(3)22-25-44(
    56)37(5)46(64-12)18-16-26
    -54(8)32-55)36(4)21-24-41
    (61-9)30-45(57)34(2)20-23
    -42(62-10)31-47(65-13)38(
    6)53-50(60)40(29-49(59)68
    -53)28-43(27-33)63-11/h15
    -17,19-21,23-24,26,29,32,
    34-39,41-43,45-47,50-53,5
    7,60H,18,22,25,27-28,30-3
    1H2,1-14H3/b19-15-,23-20+
    ,24-21+,26-16+,33-17+/t34
    -,35-,36-,37-,38+,39-,41-
    ,42+,43+,45-,46+,47-,50-,
    51-,52-,53-/m0/s1;
    MINVLQAHLUCDIO-WUYLRMRFSA-N    		 C[C@H]1\C=C\[C@H](C[C@@H]([C@H]([C@H]2[C
    @H](C(=CC(=O)O2)C[C@@H](C/C(=C/C=C\C(=O)
    O[C@@H]([C@H](\C=C\[C@@H](C[C@@H]1O)OC)C
    )[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)
    [C@@H](C\C=C\N(C)C=O)OC)OC)/C)OC)O)C)OC)
    OC; CC1C=CC(CC(C(C2C(C(=CC(=O)O2)CC(CC(=
    CC=CC(=O)OC(C(C=CC(CC1O)OC)C)C(C)C(C(C)C
    CC(=O)C(C)C(CC=CN(C)C=O)OC)OC)C)OC)O)C)O
    C)OC; CO[CH]1CC(=CC=CC(=O)O[CH]([CH](C)C
    =C[CH](C[CH](O)[CH](C)C=C[CH](C[CH](OC)[
    CH](C)[CH]2OC(=O)C=C(C1)[CH]2O)OC)OC)[CH
    ](C)[CH](OC)[CH](C)CCC(=O)[CH](C)[CH](CC
    =CN(C)C=O)OC)C; CO[C@@H]1C\C(=C\C=C/C(=O
    )O[C@@H]([C@@H](C)/C=C/[C@@H](C[C@H](O)[
    C@@H](C)/C=C/[C@H](C[C@H](OC)[C@@H](C)[C
    @@H]2OC(=O)C=C(C1)[C@@H]2O)OC)OC)[C@@H](
    C)[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@
    H](C\C=C\N(C)C=O)OC)C; O=CN(\C=C\CC(OC)C
    (C(=O)CCC(C)C(OC)C(C)C1OC(=O)C=CC=C(C)CC
    (OC)CC2=CC(=O)OC(C(C(OC)CC(OC)C=CC(C)C(O
    )CC(OC)C=CC1C)C)C2O)C)C    		 SPHINXOLIDE B;
    N-((4R,5R,9S,10S,11S,E)-11-((3R,5Z,7Z,11S,12S,13Z,15R,17S,18S,19Z,21S,23S,24R,25S,29S)-17,29-DIHYDROXY-3,15,21,23-TETRAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXODODEC-1-ENYL)-N-METHYLFORMAMIDE
    41203
    SPY    		 0 C5 H5 N O3 S InChI=1S/C5H5NO3S/c7-10(8
    ,9)5-1-3-6-4-2-5/h1-4H,(H
    ,7,8,9);
    PTWLOSARXIJRRJ-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccncc1; c1cnccc1S(=O)(=O)O
    ; O=S(=O)(O)c1ccncc1    		 pyridine-4-sulfonic acid
    41204
    SPZ    		 0 C12 H30 N4 InChI=1S/C12H30N4/c1-11(1
    3)5-9-15-7-3-4-8-16-10-6-
    12(2)14/h11-12,15-16H,3-1
    0,13-14H2,1-2H3/t11-,12-/
    m0/s1;
    LXKFTCVCBKNJNM-RYUDHWBXSA-N    		 C[C@H](N)CCNCCCCNCC[C@H](C)N; NC(CCNCCCC
    NCCC(N)C)C; CC(CCNCCCCNCCC(C)N)N; C[CH](
    N)CCNCCCCNCC[CH](C)N; C[C@@H](CCNCCCCNCC
    [C@H](C)N)N    		 (3S,3'S)-N~1~,N~1~'-butane-1,4-diyldibutane-1,3-diamine;
    bis-(3S,3'S)-methyl spermine
    41205
    SQ    		 0 C7 H12 N2 O2 InChI=1S/C7H12N2O2/c1-3-9
    -5-4(8-2)6(10)7(5)11/h4-5
    ,8-9H,3H2,1-2H3;
    FYAIPBIOBLLUAM-UHFFFAOYSA-N    		 CCN[C@@H]1[C@H](NC)C(=O)C1=O; O=C1C(=O)C
    (NCC)C1NC; CCNC1C(C(=O)C1=O)NC; CCN[CH]1
    [CH](NC)C(=O)C1=O    		 3-ETHYLAMINO-4-METHYLAMINO-CYCLOBUTANE-1,2-DIONE;
    SQUARIC ACID
    41206
    SQ0    		 10 C14 H24 N2 O5 InChI=1S/C14H24N2O5/c17-7
    -4-2-1-3-5-15-11-12(14(20
    )13(11)19)16-6-9-21-10-8-
    18/h15-18H,1-10H2;
    RJWRZWAPNJTDAQ-UHFFFAOYSA-N    		 O=C1C(NCCCCCCO)=C(NCCOCCO)C1=O; C(CCCO)C
    CNC1=C(C(=O)C1=O)NCCOCCO; OCCCCCCNC1=C(N
    CCOCCO)C(=O)C1=O    		 3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione
    41207
    SQ1    		 1 C26 H36 Cu N6 O2 S InChI=1S/C26H36N6O2S.Cu/c
    33-24(10-2-1-9-23-25-22(1
    9-35-23)30-26(34)31-25)29
    -15-18-32(16-11-20-7-3-5-
    13-27-20)17-12-21-8-4-6-1
    4-28-21;/h3-8,13-14,22-23
    ,25H,1-2,9-12,15-19H2,(H,
    29,33)(H2,30,31,34);/t22-
    ,23-,25-;/m0./s1;
    SAHQKCHSOKYSAG-LTWAPREQSA-N    		 [Cu].O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)N
    CCN(CCc3ccccn3)CCc4ccccn4; [Cu].O=C(CCCC
    [C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(CCc3
    ccccn3)CCc4ccccn4; C1C[N]2(CCC3=[N]([Cu]
    2[N]4=C1C=CC=C4)C=CC=C3)CCNC(=O)CCCC[C@H
    ]5[C@@H]6[C@H](CS5)NC(=O)N6; [Cu]15N(CCc
    2n1cccc2)(CCNC(CCCCC3C4C(CS3)NC(N4)=O)=O
    )CCc6n5cccc6; C1C[N]2(CCC3=[N]([Cu]2[N]4
    =C1C=CC=C4)C=CC=C3)CCNC(=O)CCCCC5C6C(CS5
    )NC(=O)N6    		 [N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide]copper
    41208
    SQ2    		 2 C14 H18 N4 O InChI=1S/C14H18N4O/c1-11-
    6-8-17(9-7-11)14(19)10-18
    -13-5-3-2-4-12(13)15-16-1
    8/h2-5,11H,6-10H2,1H3;
    CTUYCKVPYLPOTM-UHFFFAOYSA-N    		 CC1CCN(CC1)C(=O)Cn2c3ccccc3nn2; CC1CCN(C
    C1)C(=O)Cn2nnc3ccccc23    		 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one;
    2-(benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
    41209
    SQ3    		 1 C23 H29 Cl2 N3 O5 InChI=1S/C23H29Cl2N3O5/c1
    -23(2)15-9-28(18(30)11-33
    -17-4-3-13(24)8-16(17)25)
    20(19(15)23)22(32)27-14(1
    0-29)7-12-5-6-26-21(12)31
    /h3-4,8,12,14-15,19-20,29
    H,5-7,9-11H2,1-2H3,(H,26,
    31)(H,27,32)/t12-,14-,15-
    ,19-,20-/m0/s1;
    GDZSJNGXWJGQFB-ZUHDPNGNSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)COc3ccc
    (cc3Cl)Cl)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C
    O)C; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O
    )N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)COc4ccc(
    Cl)cc4Cl; CC1(C2C1C(N(C2)C(=O)COc3ccc(cc
    3Cl)Cl)C(=O)NC(CC4CCNC4=O)CO)C; CC1(C)C2
    C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)COc1
    ccc(Cl)cc1Cl; CC1(C)[CH]2CN([CH]([CH]12)
    C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)COc4ccc
    (Cl)cc4Cl    		 (1R,2S,5S)-3-[(2,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41210
    SQ4
    ZINC000002169111    		 1 C10 H8 N2 O2 InChI=1S/C10H8N2O2/c11-7-
    1-3-8(4-2-7)12-9(13)5-6-1
    0(12)14/h1-6H,11H2;
    XOPCHXSYQHXLHJ-UHFFFAOYSA-N    		 c1cc(ccc1N)N2C(=O)C=CC2=O; Nc1ccc(cc1)N2
    C(=O)C=CC2=O    		 1-(4-aminophenyl)pyrrole-2,5-dione
    41211
    SQ5    		 2 C15 H18 F N3 O2 InChI=1S/C15H18FN3O2/c16-
    11-7-12(9-17-8-11)19-14(2
    0)13(18-15(19)21)6-10-4-2
    -1-3-5-10/h7-10,13H,1-6H2
    ,(H,18,21)/t13-/m0/s1;
    MTRGOOHUDUKDJK-ZDUSSCGKSA-N    		 c1c(cncc1F)N2C(=O)C(NC2=O)CC3CCCCC3; Fc1
    cncc(c1)N2C(=O)N[C@@H](CC3CCCCC3)C2=O; c
    1c(cncc1F)N2C(=O)[C@@H](NC2=O)CC3CCCCC3;
    Fc1cncc(c1)N2C(=O)N[CH](CC3CCCCC3)C2=O    		 (5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione;
    (5~{S})-5-(cyclohexylmethyl)-3-(5-fluoranylpyridin-3-yl)imidazolidine-2,4-dione
    41212
    SQ6
    CHEMBL461164
    ZINC000001769275    		 0 C4 H7 N O4 InChI=1S/C4H7NO4/c6-3(7)1
    -5-2-4(8)9/h5H,1-2H2,(H,6
    ,7)(H,8,9);
    NBZBKCUXIYYUSX-UHFFFAOYSA-N    		 C(C(=O)O)NCC(=O)O; OC(=O)CNCC(O)=O; O=C(
    O)CNCC(=O)O    		 2,2'-azanediyldiacetic acid
    41213
    SQ7    		 1 C9 H5 Cl N2 O2 InChI=1S/C9H5ClN2O2/c10-6
    -1-3-7(4-2-6)12-8(13)5-11
    -9(12)14/h1-5H;
    NBCHVOUDLBVSEK-UHFFFAOYSA-N    		 Clc1ccc(cc1)N2C(=O)C=NC2=O; c1cc(ccc1N2C
    (=O)C=NC2=O)Cl    		 3-(4-chlorophenyl)imidazole-2,4-dione
    41214
    SQ8    		 1 C25 H23 Cl F N5 O3 InChI=1S/C25H23ClFN5O3/c1
    -29-22-9-21-15(10-31-22)7
    -18(25(33)32(21)11-23-34-
    12-16(28)13-35-23)17-5-4-
    14(8-19(17)26)24-20(27)3-
    2-6-30-24/h2-10,16,23H,11
    -13,28H2,1H3,(H,29,31)/t1
    6-,23-;
    KTACUAZSJJIUKD-QXONSOMPSA-N    		 CNc1cc2c(cn1)C=C(C(=O)N2CC3OCC(CO3)N)c4c
    cc(cc4Cl)c5c(cccn5)F; CNc1cc2N(C[CH]3OC[
    CH](N)CO3)C(=O)C(=Cc2cn1)c4ccc(cc4Cl)c5n
    cccc5F; CNc1cc2N(C[C@H]3OC[C@H](N)CO3)C(
    =O)C(=Cc2cn1)c4ccc(cc4Cl)c5ncccc5F    		 1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one
    41215
    SQ9
    CHEMBL3110227
    ZINC000095921383    		 2 C19 H24 N6 O3 S InChI=1S/C19H24N6O3S/c1-1
    1-13(8-5-9-14(11)29(21,26
    )27)16-22-15-17(23-16)24-
    19(20)25-18(15)28-10-12-6
    -3-2-4-7-12/h5,8-9,12H,2-
    4,6-7,10H2,1H3,(H2,21,26,
    27)(H3,20,22,23,24,25);
    MTASIWVJZCLGMA-UHFFFAOYSA-N    		 Cc1c(cccc1[S](N)(=O)=O)c2[nH]c3c(OCC4CCC
    CC4)nc(N)nc3n2; Cc1c(cccc1S(=O)(=O)N)c2[
    nH]c3c(n2)nc(nc3OCC4CCCCC4)N; O=S(=O)(N)
    c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4C    		 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide
    41216
    SQA
    DB03874
    ZINC000005158550    		 3 C29 H51 N InChI=1S/C29H51N/c1-25(2)
    15-11-18-28(5)21-12-19-26
    (3)16-9-10-17-27(4)20-13-
    22-29(6)23-14-24-30(7)8/h
    15-17,21-22H,9-14,18-20,2
    3-24H2,1-8H3/b26-16+,27-1
    7+,28-21+,29-22+;
    OBYAAZRQFIVRJS-GUUMBNHASA-N    		 C(=C(/CCCN(C)C)C)\CCC(=C/CC\C=C(/C)CC\C=
    C(/C)CC\C=C(/C)C)/C; CC(=CCCC(=CCCC(=CCC
    C=C(C)CCC=C(C)CCCN(C)C)C)C)C; CN(C)CCCC(
    C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C; C
    N(C)CCC\C(C)=C\CC\C(C)=C\CC\C=C(C)\CC\C=
    C(C)\CCC=C(C)C; CC(=CCC/C(=C/CC/C(=C/CC\
    C=C(/C)\CC\C=C(/C)\CCCN(C)C)/C)/C)C    		 2-AZASQUALENE;
    (4E,8E,12Z,16Z)-N,N,4,8,13,17,21-HEPTAMETHYLDOCOSA-4,8,12,16,20-PENTAEN-1-AMINE
    41217
    SQB
    CHEMBL5169576    		 2 C26 H27 Cl N6 O4 InChI=1S/C26H27ClN6O4/c1-
    14-4-7-21(35-3)23(31-14)1
    5-5-6-18(20(27)9-15)19-8-
    16-10-30-26(29-2)32-24(16
    )33(25(19)34)11-22-36-12-
    17(28)13-37-22/h4-10,17,2
    2H,11-13,28H2,1-3H3,(H,29
    ,30,32)/t17-,22-;
    SPYPSRDGJWPJCB-VVOJOOEHSA-N    		 CNc1ncc2C=C(C(=O)N(C[C@@H]3OC[C@@H](N)CO
    3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5OC; Cc1ccc
    (c(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)
    CC5OCC(CO5)N)NC)OC; CNc1ncc2C=C(C(=O)N(C
    [CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(
    C)ccc5OC    		 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    41218
    SQC
    CHEMBL4101131    		 6 C20 H19 N3 O3 InChI=1S/C20H19N3O3/c24-1
    9-17(18(20(19)25)22-13-15
    -3-1-2-8-21-15)14-4-6-16(
    7-5-14)23-9-11-26-12-10-2
    3/h1-8,22H,9-13H2;
    PPDXHFIWMLVDEJ-UHFFFAOYSA-N    		 O=C1C(NCc2ccccn2)=C(C1=O)c1ccc(cc1)N1CCO
    CC1; c1ccnc(c1)CNC2=C(C(=O)C2=O)c3ccc(cc
    3)N4CCOCC4; O=C1C(=O)C(=C1NCc2ccccn2)c3c
    cc(cc3)N4CCOCC4    		 3-[4-(morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclobut-3-ene-1,2-dione
    41219
    SQD
    ZINC000095548942    		 0 C41 H78 O12 S InChI=1S/C41H78O12S/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-36(42)50-31-34
    (32-51-41-40(46)39(45)38(
    44)35(53-41)33-54(47,48)4
    9)52-37(43)30-28-26-24-22
    -20-18-16-14-12-10-8-6-4-
    2/h34-35,38-41,44-46H,3-3
    3H2,1-2H3,(H,47,48,49)/t3
    4-,35-,38-,39+,40-,41+/m1
    /s1;
    RVUUQPKXGDTQPG-JUDHQOGESA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@
    H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1
    O)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCC
    C(=O)OC[CH](CO[CH]1O[CH](C[S](O)(=O)=O)[
    CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCC
    C; O=S(=O)(O)CC1OC(OCC(OC(=O)CCCCCCCCCCC
    CCCC)COC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O;
    CCCCCCCCCCCCCCCC(=O)OC[C@H](COC1[C@@H](
    [C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)
    OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(
    =O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)
    OC(=O)CCCCCCCCCCCCCCC    		 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL;
    SULFOQUINOVOSYLDIACYLGLYCEROL
    41220
    SQE
    CHEMBL5175296    		 1 C25 H23 Cl F2 N6 O3 InChI=1S/C25H23ClF2N6O3/c
    1-30-25-31-9-14-7-17(24(3
    5)34(23(14)33-25)10-21-36
    -11-15(29)12-37-21)16-6-5
    -13(8-18(16)26)19-3-2-4-2
    0(32-19)22(27)28/h2-9,15,
    21-22H,10-12,29H2,1H3,(H,
    30,31,33)/t15-,21-;
    SPTBMDXMZIQSLW-WEHONNDLSA-N    		 CNc1ncc2C=C(C(=O)N(C[C@@H]3OC[C@@H](N)CO
    3)c2n1)c4ccc(cc4Cl)c5cccc(n5)C(F)F; CNc1
    ncc2c(n1)N(C(=O)C(=C2)c3ccc(cc3Cl)c4cccc
    (n4)C(F)F)CC5OCC(CO5)N; CNc1ncc2C=C(C(=O
    )N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c
    5cccc(n5)C(F)F    		 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    41221
    SQG
    ZINC000000999680    		 1 C10 H7 F3 N2 O2 InChI=1S/C10H7F3N2O2/c11-
    10(12,13)17-8-3-1-7(2-4-8
    )15-9(16)5-6-14/h1-4H,5H2
    ,(H,15,16);
    RCYAMEKUNPRZAA-UHFFFAOYSA-N    		 FC(F)(F)Oc1ccc(NC(=O)CC#N)cc1; c1cc(ccc1
    NC(=O)CC#N)OC(F)(F)F    		 2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]ethanamide
    41222
    SQH
    CHEMBL222541
    ZINC000000057844    		 2 C15 H10 O6 InChI=1S/C15H10O6/c16-9-3
    -1-7(5-12(9)19)13-6-11(18
    )8-2-4-10(17)14(20)15(8)2
    1-13/h1-6,16-17,19-20H;
    ARYCMKPCDNHQCL-UHFFFAOYSA-N    		 Oc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2; c
    1cc(c(cc1C2=CC(=O)c3ccc(c(c3O2)O)O)O)O    		 2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one;
    3',4',7,8-Tetrahydroxyflavone
    41223
    SQI
    CHEMBL1534653
    ZINC000008214576    		 0 C16 H35 N InChI=1S/C16H35N/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h2-17H2,1H3;
    FJLUATLTXUNBOT-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCN hexadecan-1-amine
    41224
    SQK
    CHEMBL5194644    		 1 C25 H24 Cl F N6 O3 InChI=1S/C25H24ClFN6O3/c1
    -13-3-6-20(27)22(31-13)14
    -4-5-17(19(26)8-14)18-7-1
    5-9-30-25(29-2)32-23(15)3
    3(24(18)34)10-21-35-11-16
    (28)12-36-21/h3-9,16,21H,
    10-12,28H2,1-2H3,(H,29,30
    ,32)/t16-,21-;
    PTVQIBSBMWRMNS-OQIWPSSASA-N    		 CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2
    n1)c4ccc(cc4Cl)c5nc(C)ccc5F; CNc1ncc2C=C
    (C(=O)N(C[C@@H]3OC[C@@H](N)CO3)c2n1)c4cc
    c(cc4Cl)c5nc(C)ccc5F; Cc1ccc(c(n1)c2ccc(
    c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N
    )NC)F    		 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    41225
    SQL
    CHEMBL458402
    DB11460
    ZINC000006845904    		 7 C30 H50 InChI=1S/C30H50/c1-25(2)1
    5-11-19-29(7)23-13-21-27(
    5)17-9-10-18-28(6)22-14-2
    4-30(8)20-12-16-26(3)4/h1
    5-18,23-24H,9-14,19-22H2,
    1-8H3/b27-17+,28-18+,29-2
    3+,30-24+;
    YYGNTYWPHWGJRM-AAJYLUCBSA-N    		 CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C
    )C)C)C)C; C(=C/CC/C(=C/CCC(=C/CC\C=C(/C)
    CC\C=C(/C)CC\C=C(/C)C)/C)C)(\C)C; CC(=CC
    C/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C
    )\C)\C)/C)/C)C; CC(C)=CCC\C(C)=C\CC\C(C)
    =C\CC\C=C(/C)CC\C=C(C)\CCC=C(C)C; CC(C)=
    CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C
    )C    		 (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;
    squalene
    41226
    SQM
    ZINC000000040636    		 1 C12 H12 N4 O2 InChI=1S/C12H12N4O2/c1-16
    -10(11(13)17)9(7-14-16)15
    -12(18)8-5-3-2-4-6-8/h2-7
    H,1H3,(H2,13,17)(H,15,18);
    RHBYLZOCKQVWCX-UHFFFAOYSA-N    		 Cn1ncc(NC(=O)c2ccccc2)c1C(N)=O; Cn1c(c(c
    n1)NC(=O)c2ccccc2)C(=O)N    		 4-benzamido-2-methyl-pyrazole-3-carboxamide
    41227
    SQO
    CHEMBL1236036
    ZINC000058649958    		 1 C15 H18 N6 O2 InChI=1S/C15H18N6O2/c22-1
    4-10-7-12-13(8-11(10)17-9
    -18-14)20-15(19-12)16-1-2
    -21-3-5-23-6-4-21/h7-9H,1
    -6H2,(H2,16,19,20)(H,17,1
    8,22);
    IQPSZZDLHUVVGO-UHFFFAOYSA-N    		 O=C1c2cc3nc(nc3cc2N=CN1)NCCN4CCOCC4; c1c
    2c(cc3c1[nH]c(n3)NCCN4CCOCC4)N=CNC2=O; O
    =C1NC=Nc2cc3nc(NCCN4CCOCC4)[nH]c3cc12    		 2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
    41228
    SQP
    ZINC000001233107    		 1 C13 H11 N O2 InChI=1S/C13H11NO2/c14-10
    -7-5-9(6-8-10)11-3-1-2-4-
    12(11)13(15)16/h1-8H,14H2
    ,(H,15,16);
    DHTPJFVSTBGVFV-UHFFFAOYSA-N    		 Nc1ccc(cc1)c2ccccc2C(O)=O; c1ccc(c(c1)c2
    ccc(cc2)N)C(=O)O    		 2-(4-aminophenyl)benzoic acid
    41229
    SQQ
    CHEMBL5180834    		 1 C31 H29 Cl N6 O4 InChI=1S/C31H29ClN6O4/c1-
    18-6-5-8-25(35-18)19-10-1
    1-22(24(32)13-19)23-12-20
    -14-34-31(36-26-7-3-4-9-2
    7(26)40-2)37-29(20)38(30(
    23)39)15-28-41-16-21(33)1
    7-42-28/h3-14,21,28H,15-1
    7,33H2,1-2H3,(H,34,36,37)
    /t21-,28-;
    OPWAUHSYJGDGRB-BFZJZIARSA-N    		 COc1ccccc1Nc2ncc3C=C(C(=O)N(C[C@@H]4OC[C
    @@H](N)CO4)c3n2)c5ccc(cc5Cl)c6cccc(C)n6;
    Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N
    (C3=O)CC5OCC(CO5)N)Nc6ccccc6OC; COc1cccc
    c1Nc2ncc3C=C(C(=O)N(C[CH]4OC[CH](N)CO4)c
    3n2)c5ccc(cc5Cl)c6cccc(C)n6    		 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one
    41230
    SQR
    CHEMBL5500112    		 1 C20 H28 N2 O16 S InChI=1S/C20H28N2O16S/c1-
    8(25)21-13-15(27)17(12(7-
    24)36-19(13)34-10-4-2-9(3
    -5-10)22(29)30)37-20-16(2
    8)18(38-39(31,32)33)14(26
    )11(6-23)35-20/h2-5,11-20
    ,23-24,26-28H,6-7H2,1H3,(
    H,21,25)(H,31,32,33)/t11-
    ,12-,13-,14+,15-,16-,17-,
    18+,19-,20+/m1/s1;
    RWBHCBGHSHJQOQ-MRHFAZSRSA-N    		 CC(=O)NC1C(C(C(OC1Oc2ccc(cc2)N(=O)=O)CO)
    OC3C(C(C(C(O3)CO)O)OS(=O)(=O)O)O)O; CC(=
    O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2c
    cc(cc2)N(=O)=O)CO)O[C@H]3[C@@H]([C@H]([C
    @H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O; CC(=O
    )N[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O
    )[CH](O[S](O)(=O)=O)[CH]2O)[CH](CO)O[CH]
    1Oc3ccc(cc3)[N](=O)=O; CC(=O)N[C@@H]1[C@
    @H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C
    @H](O[S](O)(=O)=O)[C@H]2O)[C@@H](CO)O[C@
    H]1Oc3ccc(cc3)[N](=O)=O    		 [(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfate
    41231
    SQS
    CHEMBL67166
    DB03203
    ZINC000008195650    		 3 C18 H37 N O2 InChI=1S/C18H37NO2/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-18(21)17(19)16-20/h
    14-15,17-18,20-21H,2-13,1
    6,19H2,1H3/b15-14+/t17-,1
    8+/m0/s1;
    WWUZIQQURGPMPG-KRWOKUGFSA-N    		 CCCCCCCCCCCCCC=CC(C(CO)N)O; CCCCCCCCCCCC
    CC=C[CH](O)[CH](N)CO; OCC(N)C(O)/C=C/CCC
    CCCCCCCCCC; CCCCCCCCCCCCC/C=C/[C@H]([C@H
    ](CO)N)O; CCCCCCCCCCCCC/C=C/[C@@H](O)[C@
    @H](N)CO    		 (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol;
    D-Sphingosine
    41232
    SQT
    ZINC000019507343    		 1 C16 H19 N5 InChI=1S/C16H19N5/c17-16(
    18)13-6-7-15(19-12-13)21-
    10-8-20(9-11-21)14-4-2-1-
    3-5-14/h1-7,12H,8-11H2,(H
    3,17,18);
    UKIJUFIFFKYHSH-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc(nc1)N2CCN(CC2)c3ccccc3)/N
    ; N=C(N)c1cnc(cc1)N1CCN(CC1)c1ccccc1; c1
    ccc(cc1)N2CCN(CC2)c3ccc(cn3)C(=N)N; NC(=
    N)c1ccc(nc1)N2CCN(CC2)c3ccccc3    		 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide
    41233
    SQU
    ZINC000014880149    		 0 C27 H56 InChI=1S/C27H56/c1-25(2)2
    1-17-13-10-8-6-7-9-11-15-
    19-23-27(5)24-20-16-12-14
    -18-22-26(3)4/h25-27H,6-2
    4H2,1-5H3/t27-/m1/s1;
    ZADHKSJXSZBQFB-HHHXNRCGSA-N    		 CC(C)CCCCCCCCCCCC[C@@H](C)CCCCCCCC(C)C;
    C(CCCCCCCC(C)CCCCCCCCCCCCC(C)C)(C)C; CC(
    C)CCCCCCCCCCCCC(C)CCCCCCCC(C)C    		 2,10,23-TRIMETHYL-TETRACOSANE;
    LIPID FRAGMENT
    41234
    SQV    		 1 C10 H13 N O3 InChI=1S/C10H13NO3/c1-7(1
    0(12)14-3)9-6-8(13-2)4-5-
    11-9/h4-7H,1-3H3/t7-/m0/s
    1;
    NUOQXTNQXZUJEZ-ZETCQYMHSA-N    		 COC(=O)[CH](C)c1cc(OC)ccn1; CC(c1cc(ccn1
    )OC)C(=O)OC; C[C@@H](c1cc(ccn1)OC)C(=O)O
    C; COC(=O)[C@@H](C)c1cc(OC)ccn1    		 methyl (2~{S})-2-(4-methoxypyridin-2-yl)propanoate
    41235
    SQW    		 1 C15 H17 N O3 InChI=1S/C15H17NO3/c1-11(
    2)19-15(18)8-7-14(17)16-1
    0-9-12-5-3-4-6-13(12)16/h
    3-6,9-11H,7-8H2,1-2H3;
    VNSAQZLLFVPFAT-UHFFFAOYSA-N    		 CC(C)OC(=O)CCC(=O)n1ccc2c1cccc2; CC(C)OC
    (=O)CCC(=O)n1ccc2ccccc12    		 propan-2-yl 4-indol-1-yl-4-oxidanylidene-butanoate
    41236
    SQX
    ZINC000263621369    		 20 C42 H63 N O7 InChI=1S/C42H63NO7/c1-25-
    9-8-10-37-40(23-28(4)29(5
    )24-43-37)15-13-33(36-21-
    27(3)38(45)47-36)30(6)34(
    40)20-26(2)35(44)22-32-12
    -16-41(48-32)17-18-42(50-
    41)39(7,46)14-11-31(19-25
    )49-42/h20,27-29,31-32,34
    -36,44,46H,1,8-19,21-24H2
    ,2-7H3/b26-20+/t27-,28-,2
    9-,31-,32-,34-,35-,36-,39
    +,40+,41+,42+/m0/s1;
    ZYHQDUISTPEIAX-CHFLCUNXSA-N    		 O=C7OC(C4=C(C)C3C=C(C)C(O)CC6OC5(OC1(OC(
    CCC1(O)C)CC(=C)\CCCC2=NCC(C)C(C)CC23CC4)
    CC5)CC6)CC7C; CC1CC(OC1=O)C2=C(C3C=C(C(C
    C4CCC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC7=N
    CC(C(CC37CC2)C)C)(C)O)O)C)C; C[C@H]1C[C@
    H](OC1=O)C2=C([C@@H]3\C=C(\[C@H](C[C@@H]
    4CC[C@]5(O4)CC[C@@]6(O5)[C@](CC[C@H](O6)
    CC(=C)CCCC7=NC[C@@H]([C@H](C[C@]37CC2)C)
    C)(C)O)O)/C)C; C[CH]1CN=C2CCCC(=C)C[CH]3
    CC[C](C)(O)[C]4(CC[C]5(CC[CH](C[CH](O)C(
    =C[CH]6C(=C(CC[C]26C[CH]1C)[CH]7C[CH](C)
    C(=O)O7)C)C)O5)O4)O3; C[C@H]1CN=C2CCCC(=
    C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CC
    [C@@H](C[C@H](O)C(=C/[C@H]6C(=C(CC[C@]26
    C[C@@H]1C)[C@@H]7C[C@H](C)C(=O)O7)C)/C)O
    5)O4)O3    		 13-DESMETHYL SPIROLIDE C
    41237
    SQY    		 1 C15 H14 Br N O2 InChI=1S/C15H14BrNO2/c1-1
    9-15(18)14(12-6-8-17-9-7-
    12)10-11-2-4-13(16)5-3-11
    /h2-9,14H,10H2,1H3/t14-/m
    1/s1;
    FZQHFNVUFKNKLS-CQSZACIVSA-N    		 COC(=O)C(Cc1ccc(cc1)Br)c2ccncc2; COC(=O)
    [C@H](Cc1ccc(cc1)Br)c2ccncc2; COC(=O)[CH
    ](Cc1ccc(Br)cc1)c2ccncc2; COC(=O)[C@H](C
    c1ccc(Br)cc1)c2ccncc2    		 methyl (2~{R})-3-(4-bromophenyl)-2-pyridin-4-yl-propanoate
    41238
    SQZ
    CHEMBL4083249    		 2 C24 H16 F N5 O InChI=1S/C24H16FN5O/c1-14
    (15-2-6-18(25)7-3-15)30-2
    4-19-10-16(4-8-20(19)26-1
    2-22(24)28-29-30)17-5-9-2
    3-21(11-17)27-13-31-23/h2
    -14H,1H3/t14-/m0/s1;
    BHKVSOQUPYXVRZ-AWEZNQCLSA-N    		 C[CH](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4
    )c6ccc(F)cc6; CC(c1ccc(cc1)F)n2c3c4cc(cc
    c4ncc3nn2)c5ccc6c(c5)nco6; C[C@H](n1nnc2
    cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6
    ; C[C@@H](c1ccc(cc1)F)n2c3c4cc(ccc4ncc3n
    n2)c5ccc6c(c5)nco6    		 5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole;
    (S)-5-(1-(1-(4-fluorophenyl)ethyl)-1H-[1,2,3]triazolo[4,5-c]quinolin-8-yl)benzo[d]oxazole
    41239
    SR    		 16 Sr InChI=1S/Sr/q+2;
    PWYYWQHXAPXYMF-UHFFFAOYSA-N    		 [Sr++]; [Sr+2] STRONTIUM ION
    41240
    SR0    		 3 C7 H22 N3 InChI=1S/C7H19N3/c8-4-1-2
    -6-10-7-3-5-9/h10H,1-9H2/
    p+3;
    ATHGHQPFGPMSJY-UHFFFAOYSA-Q    		 [NH3+]CCCC[NH2+]CCC[NH3+]; C(CC[NH2+]CCC
    [NH3+])C[NH3+]    		 N~1~-(3-azaniumylpropyl)butane-1,4-diaminium;
    spermidine, fully protonated form
    41241
    SR1    		 10 C6 H12 O4 S InChI=1S/C6H12O4S/c1-11-2
    -3-4(7)5(8)6(9)10-3/h3-9H
    ,2H2,1H3/t3-,4-,5-,6+/m1/
    s1;
    OLVVOVIFTBSBBH-KAZBKCHUSA-N    		 CSCC1C(C(C(O1)O)O)O; CSC[C@@H]1[C@H]([C@
    H]([C@H](O1)O)O)O; OC1C(OC(O)C1O)CSC; CS
    C[CH]1O[CH](O)[CH](O)[CH]1O; CSC[C@H]1O[
    C@H](O)[C@H](O)[C@@H]1O    		 5-S-methyl-5-thio-alpha-D-ribofuranose;
    5-S-methyl-5-thio-alpha-D-ribose;
    5-S-methyl-5-thio-D-ribose;
    5-S-methyl-5-thio-ribose
    41242
    SR2
    CHEMBL94061
    DB08564
    ZINC000001494103    		 5 C20 H20 Br N5 O InChI=1S/C20H20BrN5O/c1-2
    6(2)10-4-7-19(27)24-16-8-
    9-18-17(12-16)20(23-13-22
    -18)25-15-6-3-5-14(21)11-
    15/h3-9,11-13H,10H2,1-2H3
    ,(H,24,27)(H,22,23,25)/b7
    -4+;
    ZCIXBBSRVLSRJQ-QPJJXVBHSA-N    		 CN(C)CC=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)
    c2c1; CN(C)CC=CC(=O)Nc1ccc2c(c1)c(ncn2)N
    c3cccc(c3)Br; Brc1cccc(c1)Nc3ncnc2c3cc(c
    c2)NC(=O)/C=C/CN(C)C; CN(C)C\C=C\C(=O)Nc
    1ccc2ncnc(Nc3cccc(Br)c3)c2c1    		 (2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
    41243
    SR3    		 1 C10 H16 N2 O8 S InChI=1S/C10H16N2O8S/c1-1
    0(21(18)19,9(17)20-5-6(11
    )14)7(8(15)16)12-3-2-4-13
    /h2-4,7,12,18-19,21H,5H2,
    1H3,(H2,11,14)(H,15,16)/b
    3-2+/t7-,10+/m0/s1;
    MGCULWRADYDHMU-SSWUGZLXSA-N    		 CC(C(C(=O)O)NC=CC=O)(C(=O)OCC(=O)N)S(O)O
    ; O=C(O)C(N\C=C\C=O)C(C(=O)OCC(=O)N)(C)S
    (O)O; C[C]([CH](NC=CC=O)C(O)=O)([SH](O)O
    )C(=O)OCC(N)=O; C[C@]([C@@H](N\C=C\C=O)C
    (O)=O)([SH](O)O)C(=O)OCC(N)=O; C[C@@]([C
    @H](C(=O)O)N/C=C/C=O)(C(=O)OCC(=O)N)S(O)
    O    		 (2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid
    41244
    SR4    		 1 C11 H10 O3 InChI=1S/C11H10O3/c12-11(
    13)9-5-3-7-14-10-6-2-1-4-
    8(9)10/h1-2,4-6H,3,7H2,(H
    ,12,13);
    LEBOEWTWNOALHV-UHFFFAOYSA-N    		 OC(=O)C1=CCCOc2ccccc12; c1ccc2c(c1)C(=CC
    CO2)C(=O)O    		 2,3-dihydro-1-benzoxepine-5-carboxylic acid
    41245
    SR5
    CHEMBL508044
    ZINC000040848549    		 1 C27 H27 Cl N4 O5 InChI=1S/C27H27ClN4O5/c1-
    15(2)12-20(27(34)35)30-26
    (33)19-14-22(25-23(36-3)6
    -5-7-24(25)37-4)32(31-19)
    21-10-11-29-18-13-16(28)8
    -9-17(18)21/h5-11,13-15,2
    0H,12H2,1-4H3,(H,30,33)(H
    ,34,35)/t20-/m0/s1;
    ZQUSYVORYNBGLG-FQEVSTJZSA-N    		 COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34
    )C(=O)N[C@@H](CC(C)C)C(O)=O; CC(C)C[C@@H
    ](C(=O)O)NC(=O)c1cc(n(n1)c2ccnc3c2ccc(c3
    )Cl)c4c(cccc4OC)OC; CC(C)CC(C(=O)O)NC(=O
    )c1cc(n(n1)c2ccnc3c2ccc(c3)Cl)c4c(cccc4O
    C)OC; COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl
    )ccc34)C(=O)N[CH](CC(C)C)C(O)=O    		 (2~{S})-2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-4-methyl-pentanoic acid
    41246
    SR6
    CHEMBL39541
    DB12730
    ZINC000095803508    		 1 C42 H68 N6 O6 S InChI=1S/C42H68N6O6S/c1-1
    3-28(6)37(47(10)42(52)35(
    26(2)3)45-40(51)36(27(4)5
    )46(8)9)33(53-11)25-34(49
    )48-22-17-20-32(48)38(54-
    12)29(7)39(50)44-31(41-43
    -21-23-55-41)24-30-18-15-
    14-16-19-30/h14-16,18-19,
    21,23,26-29,31-33,35-38H,
    13,17,20,22,24-25H2,1-12H
    3,(H,44,50)(H,45,51)/t28-
    ,29+,31-,32-,33+,35-,36-,
    37-,38+/m0/s1;
    OFDNQWIFNXBECV-VFSYNPLYSA-N    		 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]
    1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)
    c3nccs3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O
    )[C@H](C(C)C)N(C)C; CC[C@H](C)[C@@H]([C@
    @H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C
    (=O)N[C@@H](Cc2ccccc2)c3sccn3)OC)N(C)C(=
    O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C;
    CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](
    OC)[CH](C)C(=O)N[CH](Cc2ccccc2)c3sccn3)O
    C)N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(C)C)C
    (C)C; CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)
    NC(Cc2ccccc2)c3nccs3)OC)OC)N(C)C(=O)C(C(
    C)C)NC(=O)C(C(C)C)N(C)C; O=C(NC(Cc1ccccc
    1)c1nccs1)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C
    (C)CC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C
    )C    		 dolastatin-10;
    N,N-dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]pyrrolidin-1-yl}-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
    41247
    SR7
    CHEMBL257991
    DB17057
    ZINC000029043612    		 12 C25 H23 N7 O S InChI=1S/C25H23N7OS/c33-2
    4(22-13-27-20-7-3-4-8-21(
    20)28-22)29-19-6-2-1-5-18
    (19)23-15-32-17(16-34-25(
    32)30-23)14-31-11-9-26-10
    -12-31/h1-8,13,15-16,26H,
    9-12,14H2,(H,29,33);
    IASPBORHOMBZMY-UHFFFAOYSA-N    		 O=C(c1nc2c(nc1)cccc2)Nc6c(c3nc4scc(n4c3)
    CN5CCNCC5)cccc6; c1ccc(c(c1)c2cn3c(csc3n
    2)CN4CCNCC4)NC(=O)c5cnc6ccccc6n5; O=C(Nc
    1ccccc1c2cn3c(CN4CCNCC4)csc3n2)c5cnc6ccc
    cc6n5    		 N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboxamide
    41248
    SR8
    CHEMBL166031
    ZINC000000602848    		 2 C19 H20 N4 O3 InChI=1S/C19H20N4O3/c1-19
    (2,3)16-12-17(23-26-16)22
    -18(24)21-13-4-6-14(7-5-1
    3)25-15-8-10-20-11-9-15/h
    4-12H,1-3H3,(H2,21,22,23,
    24);
    XKNAGLMNQADBQE-UHFFFAOYSA-N    		 CC(C)(C)c1onc(NC(=O)Nc2ccc(Oc3ccncc3)cc2
    )c1; CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)O
    c3ccncc3    		 1-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)-3-(4-PYRIDIN-4-YLOXYPHENYL)UREA
    41249
    SR9    		 1 C24 H23 N3 O5 S InChI=1S/C24H23N3O5S/c1-1
    5(2)13-19(24(29)30)26-23(
    28)18-14-27(20-10-4-3-9-1
    7(18)20)33(31,32)21-11-5-
    7-16-8-6-12-25-22(16)21/h
    3-12,14-15,19H,13H2,1-2H3
    ,(H,26,28)(H,29,30)/t19-/
    m0/s1;
    UURBOBOYEORQRN-IBGZPJMESA-N    		 CC(C)C[C@@H](C(=O)O)NC(=O)c1cn(c2c1cccc2
    )S(=O)(=O)c3cccc4c3nccc4; CC(C)CC(C(=O)O
    )NC(=O)c1cn(c2c1cccc2)S(=O)(=O)c3cccc4c3
    nccc4; CC(C)C[C@H](NC(=O)c1cn(c2ccccc12)
    [S](=O)(=O)c3cccc4cccnc34)C(O)=O; CC(C)C
    [CH](NC(=O)c1cn(c2ccccc12)[S](=O)(=O)c3c
    ccc4cccnc34)C(O)=O    		 (2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid
    41250
    SRA
    CHEMBL574816    		 11 C10 H14 N5 O6 P S InChI=1S/C10H14N5O6PS/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-7(17)6(16)4(21-10)1-
    20-22(18,19)23/h2-4,6-7,1
    0,16-17H,1H2,(H2,11,12,13
    )(H2,18,19,23)/t4-,6-,7-,
    10-/m1/s1;
    UBCPYVAQZGCDJO-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=S)(O)O
    )O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]
    (O)(O)=S)[CH](O)[CH]3O; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O
    )O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](
    CO[P](O)(O)=S)[C@@H](O)[C@H]3O; S=P(O)(O
    )OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O    		 ADENOSINE -5'-THIO-MONOPHOSPHATE
    41251
    SRB
    DB08565
    ZINC000169748510    		 1 C14 H17 B N O4 InChI=1S/C14H17BNO4/c1-10
    (17)16-14(15(18,19)20)9-1
    2-7-4-6-11-5-2-3-8-13(11)
    12/h2-8,14,18-20H,9H2,1H3
    ,(H,16,17)/q-1/t14-/m0/s1;
    XDFLCBUAVBYWFW-AWEZNQCLSA-N    		 [B-](C(Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O;
    [B-]([C@H](Cc1cccc2c1cccc2)NC(=O)C)(O)(O
    )O; CC(=O)N[C@@H](Cc1cccc2ccccc12)[B-](O
    )(O)O; CC(=O)N[CH](Cc1cccc2ccccc12)[B-](
    O)(O)O; O=C(NC([B-](O)(O)O)Cc2cccc1ccccc
    12)C    		 L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID
    41252
    SRC
    CHEMBL1234306
    DB03358    		 1 C11 H20 N5 O14 P3 InChI=1S/C11H20N5O14P3/c1
    -15-3-16(8-5(15)9(19)14-1
    1(12)13-8)10-7(18)6(17)4(
    28-10)2-27-32(23,24)30-33
    (25,26)29-31(20,21)22/h4,
    6-7,10,17-18H,2-3H2,1H3,(
    H,23,24)(H,25,26)(H2,20,2
    1,22)(H3,12,13,14,19)/t4-
    ,6-,7+,10-/m1/s1;
    BUJQMJUTTBGELS-UHTZMRCNSA-N    		 CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(
    =O)(O)OP(=O)(O)OP(=O)(O)O)O)O; CN1CN([CH
    ]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O
    )=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)N; CN
    1CN([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[C@@H](O)[C@@H]2O)C3=C1C(=
    O)NC(=N3)N; CN1CN(C2=C1C(=O)NC(=N2)N)[C@
    H]3C([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)
    OP(=O)(O)O)O)O    		 [[(2~{R},3~{S},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    41253
    SRD
    DB08566
    ZINC000169748511    		 1 C14 H17 B N O4 InChI=1S/C14H17BNO4/c1-10
    (17)16-14(15(18,19)20)9-1
    2-7-4-6-11-5-2-3-8-13(11)
    12/h2-8,14,18-20H,9H2,1H3
    ,(H,16,17)/q-1/t14-/m1/s1;
    XDFLCBUAVBYWFW-CQSZACIVSA-N    		 [B-](C(Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O;
    CC(=O)N[C@H](Cc1cccc2ccccc12)[B-](O)(O)O
    ; CC(=O)N[CH](Cc1cccc2ccccc12)[B-](O)(O)
    O; O=C(NC([B-](O)(O)O)Cc2cccc1ccccc12)C;
    [B-]([C@@H](Cc1cccc2c1cccc2)NC(=O)C)(O)
    (O)O    		 D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID
    41254
    SRE
    CHEMBL809
    DB01104
    ZINC000001853550    		 12 C17 H17 Cl2 N InChI=1S/C17H17Cl2N/c1-20
    -17-9-7-12(13-4-2-3-5-14(
    13)17)11-6-8-15(18)16(19)
    10-11/h2-6,8,10,12,17,20H
    ,7,9H2,1H3/t12-,17-/m0/s1;
    VGKDLMBJGBXTGI-SJCJKPOMSA-N    		 CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)
    Cl; CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3
    ccccc13; CNC1CCC(c2c1cccc2)c3ccc(c(c3)Cl
    )Cl; Clc1ccc(cc1Cl)C3c2c(cccc2)C(NC)CC3;
    CN[CH]1CC[CH](c2ccc(Cl)c(Cl)c2)c3ccccc1
    3    		 (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;
    Sertraline
    41255
    SRF
    CHEMBL3350433
    ZINC000038791678    		 1 C27 H42 F2 O2 InChI=1S/C27H42F2O2/c1-18
    -8-11-22(30)17-21(18)10-9
    -20-7-6-15-26(5)23(12-13-
    24(20)26)19(2)14-16-27(28
    ,29)25(3,4)31/h9-10,19,22
    -24,30-31H,1,6-8,11-17H2,
    2-5H3/b20-9+,21-10-/t19-,
    22+,23-,24+,26-/m1/s1;
    LRNVEDCUBISUTC-CMOHYRQESA-N    		 C[C@H](CCC(C(C)(C)O)(F)F)[C@H]1CC[C@@H]\
    2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
    ; C[CH](CCC(F)(F)C(C)(C)O)[CH]1CC[CH]2C(
    CCC[C]12C)=CC=C3C[CH](O)CCC3=C; C[C@H](C
    CC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@
    ]12C)=C\C=C/3C[C@@H](O)CCC/3=C; CC(CCC(C
    (C)(C)O)(F)F)C1CCC2C1(CCCC2=CC=C3CC(CCC3
    =C)O)C    		 (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R})-5,5-bis(fluoranyl)-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
    41256
    SRG
    CHEMBL1236043
    ZINC000263620998    		 11 C24 H39 N5 O6 InChI=1S/C24H39N5O6/c1-13
    (2)16-10-11-18(30)25-12-8
    -7-9-17(21(31)26-16)27-22
    (32)19(14(3)4)28-24(35)29
    -20(15(5)6)23(33)34/h7,9-
    11,13-17,19-20H,8,12H2,1-
    6H3,(H,25,30)(H,26,31)(H,
    27,32)(H,33,34)(H2,28,29,
    35)/b9-7+,11-10?/t16-,17+
    ,19+,20+/m1/s1;
    RUWSLQOIGKYPEZ-XQGFKOBESA-N    		 CC(C)[C@H]1C=CC(=O)NCC\C=C\[C@@H](C(=O)N
    1)NC(=O)[C@H](C(C)C)NC(=O)N[C@@H](C(C)C)
    C(=O)O; CC(C)[CH]1NC(=O)[CH](NC(=O)[CH](
    NC(=O)N[CH](C(C)C)C(O)=O)C(C)C)C=CCCNC(=
    O)C=C1; CC(C)C1C=CC(=O)NCCC=CC(C(=O)N1)N
    C(=O)C(C(C)C)NC(=O)NC(C(C)C)C(=O)O; O=C(
    O)C(NC(=O)NC(C(=O)NC1C(=O)NC(C=CC(=O)NCC
    C=C1)C(C)C)C(C)C)C(C)C; CC(C)[C@@H]\1NC(
    =O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C
    )C)C(O)=O)C(C)C)/C=C/CCNC(=O)/C=C\1    		 (2S)-2-[[(2S)-1-[[(5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamoylamino]-3-methyl-butanoic acid;
    Syringolin A
    41257
    SRH
    CHEMBL5078750
    ZINC000002697813    		 1 C14 H17 N O3 InChI=1S/C14H17NO3/c1-2-1
    8-14(17)8-7-13(16)15-10-9
    -11-5-3-4-6-12(11)15/h3-6
    H,2,7-10H2,1H3;
    YTMPPLAKDQKOFM-UHFFFAOYSA-N    		 CCOC(=O)CCC(=O)N1CCc2ccccc12; CCOC(=O)CC
    C(=O)N1CCc2c1cccc2    		 ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
    41258
    SRI    		 0 C3 H5 N O3 InChI=1S/C3H5NO3/c4-2(1-5
    )3(6)7/h4-5H,1H2,(H,6,7)/
    b4-2+;
    MUHXUPVPXJXCGV-DUXPYHPUSA-N    		 [H]/N=C(\CO)/C(=O)O; OCC(=N)C(O)=O; C(C(
    =N)C(=O)O)O; O=C(O)C(=[N@H])CO    		 (2Z)-3-HYDROXY-2-IMINOPROPANOIC ACID;
    IMINO-SERINE
    41259
    SRJ    		 1 C18 H25 N O2 InChI=1S/C18H25NO2/c20-16
    (14-4-2-1-3-5-14)17-18(21
    )10-8-15(9-11-18)19(17)12
    -13-6-7-13/h1-5,13,15-17,
    20-21H,6-12H2/t15-,16-,17
    -,18-/m0/s1;
    DSFDQDMNXHLFAV-XSLAGTTESA-N    		 O[CH]([CH]1N(CC2CC2)C3CCC1(O)CC3)c4ccccc
    4; c1ccc(cc1)C(C2C3(CCC(N2CC4CC4)CC3)O)O
    ; c1ccc(cc1)[C@@H]([C@H]2C3(CCC(N2CC4CC4
    )CC3)O)O; O[C@H]([C@@H]1N(CC2CC2)C3CCC1(
    O)CC3)c4ccccc4    		 (3~{S})-2-(cyclopropylmethyl)-3-[(~{S})-oxidanyl(phenyl)methyl]-2-azabicyclo[2.2.2]octan-4-ol
    41260
    SRK
    CHEMBL357516
    ZINC000000143134    		 2 C12 H13 N O3 InChI=1S/C12H13NO3/c14-11
    (5-6-12(15)16)13-8-7-9-3-
    1-2-4-10(9)13/h1-4H,5-8H2
    ,(H,15,16);
    SWNRXQYQTQVWKA-UHFFFAOYSA-N    		 OC(=O)CCC(=O)N1CCc2ccccc12; c1ccc2c(c1)C
    CN2C(=O)CCC(=O)O    		 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoic acid
    41261
    SRL
    CHEMBL458767
    DB04466
    ZINC000003799969    		 10 C24 H42 O7 P2 InChI=1S/C24H42O7P2/c1-11
    -28-32(26,29-12-2)21(33(2
    7,30-13-3)31-14-4)17-18-1
    5-19(23(5,6)7)22(25)20(16
    -18)24(8,9)10/h15-17,25H,
    11-14H2,1-10H3;
    YQLJDECYQDRSBI-UHFFFAOYSA-N    		 O=P(OCC)(OCC)/C(=C\c1cc(c(O)c(c1)C(C)(C)
    C)C(C)(C)C)P(=O)(OCC)OCC; CCOP(=O)(C(=Cc
    1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC
    )OCC)OCC; CCO[P](=O)(OCC)C(=Cc1cc(c(O)c(
    c1)C(C)(C)C)C(C)(C)C)[P](=O)(OCC)OCC    		 [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER;
    SR12813
    41262
    SRM    		 185 C42 H44 Fe N4 O16 InChI=1S/C42H46N4O16.Fe/c
    1-41(17-39(59)60)23(5-9-3
    5(51)52)29-14-27-21(11-37
    (55)56)19(3-7-33(47)48)25
    (43-27)13-26-20(4-8-34(49
    )50)22(12-38(57)58)28(44-
    26)15-31-42(2,18-40(61)62
    )24(6-10-36(53)54)30(46-3
    1)16-32(41)45-29;/h13-16,
    23-24H,3-12,17-18H2,1-2H3
    ,(H10,43,44,45,46,47,48,4
    9,50,51,52,53,54,55,56,57
    ,58,59,60,61,62);/q;+2/p-
    2/t23?,24-,41+,42+;/m1./s
    1;
    DLKSSIHHLYNIKN-MWBYXLBFSA-L    		 C[C@@]1(C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36N7C
    (=C5)C(=C(C7=CC8=[N]6C(=C2)[C@@](C8CCC(=
    O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O
    )CC(=O)O)CCC(=O)O)CC(=O)O; O=C(O)CCC=6C7
    =Cc1c(c(c2n1[Fe]84N5C(=CC3=C(CCC(=O)O)C(
    C(=C2)N34)(C)CC(=O)O)C(C(=C5C=C(C=6CC(=O
    )O)N78)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=
    O)O; CC1(C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36N7
    C(=C5)C(=C(C7=CC8=[N]6C(=C2)C(C8CCC(=O)O
    )(C)CC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC
    (=O)O)CCC(=O)O)CC(=O)O; C[C@]1(CC(O)=O)[
    C@@H](CCC(O)=O)C2=NC1=CC3=NC(=Cc4n5[Fe][
    N@@]6C(=C2)C(=C(CCC(O)=O)C6=Cc5c(CCC(O)=
    O)c4CC(O)=O)CC(O)=O)[C@@](C)(CC(O)=O)[C@
    @H]3CCC(O)=O; C[C]1(CC(O)=O)[CH](CCC(O)=
    O)C2=NC1=CC3=NC(=Cc4n5[Fe][N]6C(=C2)C(=C
    (CCC(O)=O)C6=Cc5c(CCC(O)=O)c4CC(O)=O)CC(
    O)=O)[C](C)(CC(O)=O)[CH]3CCC(O)=O    		 SIROHEME
    41263
    SRN
    ZINC000255256293    		 6 C47 H66 O11 InChI=1S/C47H66O11/c1-30(
    17-14-15-23-44(50)51)27-3
    1(2)47-40-26-25-34(54-47)
    18-10-6-5-7-11-19-35(48)4
    6(53)43-28-36(49)32(3)37(
    56-43)21-16-22-38-33(4)41
    -29-42(55-38)39(57-41)20-
    12-8-9-13-24-45(52)58-40/
    h6,8-13,16,19-20,22,24-27
    ,30,32-43,46-49,53H,5,7,1
    4-15,17-18,21,23,28-29H2,
    1-4H3,(H,50,51)/b9-8-,10-
    6+,19-11+,20-12+,22-16+,2
    4-13-,31-27+/t30-,32-,33+
    ,34+,35+,36+,37-,38+,39-,
    40+,41-,42-,43-,46+,47+/m
    1/s1;
    OTABDKFPJQZJRD-QLGZCQHWSA-N    		 C[C@H]1[C@H]2C\C=C\[C@H]3[C@@H]([C@H]4C[
    C@@H](O3)[C@H](O4)/C=C/C=C\C=C/C(=O)O[C@
    H]5C=C[C@H](C\C=C\CC\C=C\[C@@H]([C@@H]([
    C@H](O2)C[C@@H]1O)O)O)O[C@H]5/C(=C/[C@H]
    (C)CCCCC(=O)O)/C)C; CC1C2CC=CC3C(C4CC(O3
    )C(O4)C=CC=CC=CC(=O)OC5C=CC(CC=CCCC=CC(C
    (C(O2)CC1O)O)O)OC5C(=CC(C)CCCCC(=O)O)C)C
    ; C[CH](CCCCC(O)=O)C=C(C)[CH]1O[CH]2CC=C
    CCC=C[CH](O)[CH](O)[CH]3C[CH](O)[CH](C)[
    CH](CC=C[CH]4O[CH]5C[CH](O[CH]5C=CC=CC=C
    C(=O)O[CH]1C=C2)[CH]4C)O3; C[C@H](CCCCC(
    O)=O)\C=C(/C)[C@@H]1O[C@H]2C\C=C\CC\C=C\
    [C@H](O)[C@H](O)[C@H]3C[C@H](O)[C@@H](C)
    [C@@H](C\C=C\[C@@H]4O[C@@H]5C[C@@H](O[C@
    @H]5\C=C\C=C/C=C\C(=O)O[C@H]1C=C2)[C@H]4
    C)O3; O=C2OC1C=CC(OC1C(=C/C(C)CCCCC(=O)O
    )/C)CC=CCCC=CC(O)C(O)C5OC(CC=CC4OC3CC(OC
    3C=CC=CC=C2)C4C)C(C)C(O)C5    		 SORANGICIN A
    41264
    SRO
    CHEMBL39
    DB08839
    ZINC000000057058    		 151 C10 H12 N2 O InChI=1S/C10H12N2O/c11-4-
    3-7-6-12-10-2-1-8(13)5-9(
    7)10/h1-2,5-6,12-13H,3-4,
    11H2;
    QZAYGJVTTNCVMB-UHFFFAOYSA-N    		 c1cc2c(cc1O)c(c[nH]2)CCN; Oc1cc2c(cc1)nc
    c2CCN; NCCc1c[nH]c2ccc(O)cc12    		 SEROTONIN;
    3-(2-AMINOETHYL)-1H-INDOL-5-OL
    41265
    SRP
    ZINC000013537861    		 3 C13 H19 N6 O9 P InChI=1S/C13H19N6O9P/c14-
    5(1-20)13(23)28-29(24,25)
    26-2-6-8(21)9(22)12(27-6)
    19-4-18-7-10(15)16-3-17-1
    1(7)19/h3-6,8-9,12,20-22H
    ,1-2,14H2,(H,24,25)(H2,15
    ,16,17)/t5-,6+,8+,9+,12+/
    m0/s1;
    UVSYURUCZPPUQD-MACXSXHHSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OC(=O)[C@H](CO)N)O)O)N;
    O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(
    O)C3O)C(N)CO; c1nc(c2c(n1)n(cn2)C3C(C(C(
    O3)COP(=O)(O)OC(=O)C(CO)N)O)O)N; N[CH](C
    O)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[C
    H]1O)n2cnc3c(N)ncnc23; N[C@@H](CO)C(=O)O
    [P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]
    1O)n2cnc3c(N)ncnc23    		 SERYL ADENYLATE
    41266
    SRQ
    CHEMBL5072324    		 1 C14 H15 F2 N O3 InChI=1S/C14H15F2NO3/c15-
    12(16)9-20-14(19)6-5-13(1
    8)17-8-7-10-3-1-2-4-11(10
    )17/h1-4,12H,5-9H2;
    ZBGADGOMZKMKIY-UHFFFAOYSA-N    		 c1ccc2c(c1)CCN2C(=O)CCC(=O)OCC(F)F; FC(F
    )COC(=O)CCC(=O)N1CCc2ccccc12    		 2,2-bis(fluoranyl)ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
    41267
    SRR
    ZINC000095921173    		 0 C24 H24 O3 InChI=1S/C24H24O3/c1-3-23
    (17-9-15-22(16-10-17)27-4
    -2)24(18-5-11-20(25)12-6-
    18)19-7-13-21(26)14-8-19/
    h5-16,25-26H,3-4H2,1-2H3;
    WLSRFYXWWMCGQI-UHFFFAOYSA-N    		 CCOc1ccc(cc1)C(CC)=C(c2ccc(O)cc2)c3ccc(O
    )cc3; O(c1ccc(cc1)/C(=C(/c2ccc(O)cc2)c3c
    cc(O)cc3)CC)CC; CCC(=C(c1ccc(cc1)O)c2ccc
    (cc2)O)c3ccc(cc3)OCC    		 4,4'-[2-(4-ethoxyphenyl)but-1-ene-1,1-diyl]diphenol
    41268
    SRS
    ZINC000003871027    		 1 C25 H39 N5 O2 S InChI=1S/C25H39N5O2S/c1-1
    8(2)14-20(17-33(3,26)27)2
    4(31)29-22-15-19-16-30(23
    -11-7-6-10-21(19)23)13-9-
    5-4-8-12-28-25(22)32/h6-7
    ,10-11,16,18,20,22,26-27H
    ,4-5,8-9,12-15,17H2,1-3H3
    ,(H,28,32)(H,29,31)/t20-,
    22+/m1/s1;
    MQEMTMGYPYUQLH-IRLDBZIGSA-N    		 CC(C)CC(CS(=N)(=N)C)C(=O)NC1Cc2cn(c3c2cc
    cc3)CCCCCCNC1=O; O=C(NC3C(=O)NCCCCCCn2c1
    ccccc1c(c2)C3)C(CS(=N)(=N)C)CC(C)C; CC(C
    )C[C@H](CS(=N)(=N)C)C(=O)N[C@H]1Cc2cn(c3
    c2cccc3)CCCCCCNC1=O; CC(C)C[CH](C[S](C)(
    =N)=N)C(=O)N[CH]1Cc2cn(CCCCCCNC1=O)c3ccc
    cc23; CC(C)C[C@H](C[S](C)(=N)=N)C(=O)N[C
    @H]1Cc2cn(CCCCCCNC1=O)c3ccccc23    		 4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.0(13,18)]NONADECA-12(19),13(18),15,17-TETRAENE-10-CARBAMOYL)PENTA-METHYLSULFONEDIIMINE
    41269
    SRT
    CHEMBL225983
    DB14756
    ZINC000000895297    		 0 C4 H6 O6 InChI=1S/C4H6O6/c5-1(3(7)
    8)2(6)4(9)10/h1-2,5-6H,(H
    ,7,8)(H,9,10)/t1-,2+;
    FEWJPZIEWOKRBE-XIXRPRMCSA-N    		 O=C(O)C(O)C(O)C(=O)O; C(C(C(=O)O)O)(C(=O
    )O)O; O[C@@H]([C@@H](O)C(O)=O)C(O)=O; O[
    CH]([CH](O)C(O)=O)C(O)=O; [C@H]([C@H](C(
    =O)O)O)(C(=O)O)O    		 S,R MESO-TARTARIC ACID
    41270
    SRU
    ZINC000035857412    		 1 C19 H20 N2 O3 InChI=1S/C19H20N2O3/c1-13
    (22)21-17(12-16(20-21)14-
    7-5-4-6-8-14)15-9-10-18(2
    3-2)19(11-15)24-3/h4-11,1
    7H,12H2,1-3H3/t17-/m0/s1;
    FOIXJKJVLPARQZ-KRWDZBQOSA-N    		 CC(=O)N1[C@@H](CC(=N1)c2ccccc2)c3ccc(c(c
    3)OC)OC; CC(=O)N1C(CC(=N1)c2ccccc2)c3ccc
    (c(c3)OC)OC; O=C(C)N1N=C(CC1c1ccc(OC)c(O
    C)c1)c1ccccc1; COc1ccc(cc1OC)[CH]2CC(=NN
    2C(C)=O)c3ccccc3; COc1ccc(cc1OC)[C@@H]2C
    C(=NN2C(C)=O)c3ccccc3    		 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
    41271
    SRV    		 2 C45 H84 O11 InChI=1S/C45H84O11/c1-4-6
    -8-10-12-13-14-15-16-17-1
    8-19-25-29-33-39(47)55-37
    (35-54-45-42(50)40(48)41(
    49)43(56-45)44(51)52)34-5
    3-38(46)32-28-24-21-20-23
    -27-31-36(3)30-26-22-11-9
    -7-5-2/h36-37,40-43,45,48
    -50H,4-35H2,1-3H3,(H,51,5
    2)/t36-,37+,40-,41-,42+,4
    3-,45-/m0/s1;
    GTQHUJVSZUDBBM-ASILJYLZSA-N    		 CCCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)C
    (=O)O)O)O)O)COC(=O)CCCCCCCCC(C)CCCCCCCC;
    CCCCCCCCCCCCCCCCC(=O)O[CH](CO[CH]1O[CH]
    ([CH](O)[CH](O)[CH]1O)C(O)=O)COC(=O)CCCC
    CCCC[CH](C)CCCCCCCC; CCCCCCCCCCCCCCCCC(=
    O)O[C@@H](CO[C@H]1O[C@@H]([C@@H](O)[C@H]
    (O)[C@H]1O)C(O)=O)COC(=O)CCCCCCCC[C@@H](
    C)CCCCCCCC; OC1C(O)C(O)C(OC1C(O)=O)OCC(C
    OC(=O)CCCCCCCCC(CCCCCCCC)C)OC(=O)CCCCCCC
    CCCCCCCCC; CCCCCCCCCCCCCCCCC(=O)O[C@@H](
    CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(
    =O)O)O)O)O)COC(=O)CCCCCCCC[C@@H](C)CCCCC
    CCC    		 (2S)-2-(heptadecanoyloxy)-3-{[(10S)-10-methyloctadecanoyl]oxy}propyl alpha-D-glucopyranosiduronic acid
    41272
    SRW
    CHEMBL4576388    		 10 C26 H31 F N4 O2 InChI=1S/C26H31FN4O2/c1-3
    0(15-16-32)19-7-8-22-21(1
    7-19)24(29-25(28-22)26(27
    )11-12-26)31-13-9-18(10-1
    4-31)20-5-3-4-6-23(20)33-
    2/h3-8,17-18,32H,9-16H2,1
    -2H3;
    BLWXTJQMEBQCIZ-UHFFFAOYSA-N    		 CN(CCO)c1ccc2c(c1)c(nc(n2)C3(CC3)F)N4CCC
    (CC4)c5ccccc5OC; COc1ccccc1C2CCN(CC2)c3n
    c(nc4ccc(cc34)N(C)CCO)C5(F)CC5; COc5c(C4
    CCN(c2nc(C1(CC1)F)nc3ccc(cc23)N(CCO)C)CC
    4)cccc5    		 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol
    41273
    SRX    		 1 C30 H34 Cl N4 O3 Ru S InChI=1S/C18H16N4O3S.C12H
    18.ClH.Ru/c19-26(24,25)14
    -9-7-13(8-10-14)18(23)22-
    17(15-5-1-3-11-20-15)16-6
    -2-4-12-21-16;1-7-8(2)10(
    4)12(6)11(5)9(7)3;;/h1-12
    ,17H,(H,22,23)(H2,19,24,2
    5);1-6H3;1H;/q;;;+3/p-1;
    QUFOPYMQVADRIK-UHFFFAOYSA-M    		 O=S(=O)(N)c1ccc(cc1)C(=O)NC4c2[n+](cccc2
    )[Ru]%10%109876([n+]3ccccc34)C5(C%10(C9(
    C8(C7(C)C56C)C)C)C)C; CC1|2C|3(C)C|4(C)C
    |5(C)C|6(C)C1(C)|[Ru]7|2|3|4|5|6(Cl)[n+]
    8ccccc8[C@H](NC(=O)c9ccc(cc9)[S](N)(=O)=
    O)c%10cccc[n+]7%10; CC12C3([Ru]14567(C2(
    C4(C5(C63C)C)C)C)([n+]8ccccc8C(c9[n+]7cc
    cc9)NC(=O)c1ccc(cc1)S(=O)(=O)N)Cl)C; CC1
    |2C|3(C)C|4(C)C|5(C)C|6(C)C1(C)|[Ru]7|2|
    3|4|5|6(Cl)[n+]8ccccc8[CH](NC(=O)c9ccc(c
    c9)[S](N)(=O)=O)c%10cccc[n+]7%10    		 chloro{N-[di(pyridin-2-yl-kappaN)methyl]-4-sulfamoylbenzamide}[(1,2,3,4,5,6-eta)-(1R,2R,3R,4S,5S,6S)-1,2,3,4,5,6-hexamethylcyclohexane-1,2,3,4,5,6-hexayl]ruthenium(2+)
    41274
    SRY
    CHEMBL372795
    DB01082
    ZINC000008214681    		 25 C21 H39 N7 O12 InChI=1S/C21H39N7O12/c1-5
    -21(36,4-30)16(40-17-9(26
    -2)13(34)10(31)6(3-29)38-
    17)18(37-5)39-15-8(28-20(
    24)25)11(32)7(27-19(22)23
    )12(33)14(15)35/h4-18,26,
    29,31-36H,3H2,1-2H3,(H4,2
    2,23,27)(H4,24,25,28)/t5-
    ,6-,7+,8-,9-,10-,11+,12-,
    13-,14+,15+,16-,17-,18-,2
    1+/m0/s1;
    UCSJYZPVAKXKNQ-HZYVHMACSA-N    		 CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]
    2[CH](O[CH](C)[C]2(O)C=O)O[CH]3[CH](O)[C
    H](O)[CH](NC(N)=N)[CH](O)[CH]3NC(N)=N; [
    H]/N=C(/N)\N[C@@H]1[C@H]([C@@H]([C@H]([C
    @@H]([C@H]1O)O)O[C@H]2[C@@H]([C@]([C@@H]
    (O2)C)(C=O)O)O[C@H]3[C@H]([C@@H]([C@H]([
    C@@H](O3)CO)O)O)NC)N/C(=N\[H])/N)O; CN[C
    @H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C
    @H]2[C@@H](O[C@@H](C)[C@]2(O)C=O)O[C@H]3
    [C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)
    [C@@H]3NC(N)=N; CC1C(C(C(O1)OC2C(C(C(C(C
    2O)O)NC(=N)N)O)NC(=N)N)OC3C(C(C(C(O3)CO)
    O)O)NC)(C=O)O; O=CC3(O)C(OC1OC(C(O)C(O)C
    1NC)CO)C(OC2C(NC(=[N@H])N)C(O)C(NC(=[N@H
    ])N)C(O)C2O)OC3C    		 STREPTOMYCIN;
    STREPTOMYCIN A
    41275
    SRZ
    ZINC000098209424    		 0 C6 H13 N O4 InChI=1S/C6H13NO4/c7-5(6(
    9)10)4-11-3-1-2-8/h5,8H,1
    -4,7H2,(H,9,10)/t5-/m0/s1;
    KFPUJRQDAHENFU-YFKPBYRVSA-N    		 N[C@@H](COCCCO)C(O)=O; C(CO)COC[C@@H](C(
    =O)O)N; O=C(O)C(N)COCCCO; N[CH](COCCCO)C
    (O)=O; C(CO)COCC(C(=O)O)N    		 PROPOXY-L-SERINE
    41276
    SS0
    ZINC000013675187    		 0 C18 H29 N5 O InChI=1S/C18H29N5O/c1-21(
    2)8-5-9-23-17-14-10-13(11
    -22(3)4)12-24-16(14)7-6-1
    5(17)20-18(23)19/h6-7,13H
    ,5,8-12H2,1-4H3,(H2,19,20
    )/t13-/m1/s1;
    HTUXJUVSTFSWOD-CYBMUJFWSA-N    		 CN(C)CCCn1c2c(ccc3c2C[C@@H](CO3)CN(C)C)n
    c1N; CN(C)CCCn1c(N)nc2ccc3OC[CH](CN(C)C)
    Cc3c12; n3c2ccc1OCC(Cc1c2n(c3N)CCCN(C)C)
    CN(C)C; CN(C)CCCn1c2c(ccc3c2CC(CO3)CN(C)
    C)nc1N; CN(C)CCCn1c(N)nc2ccc3OC[C@@H](CN
    (C)C)Cc3c12    		 (8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine
    41277
    SS1
    CHEMBL348446
    ZINC000000896625    		 2 C8 H10 O InChI=1S/C8H10O/c1-7(9)8-
    5-3-2-4-6-8/h2-7,9H,1H3/t
    7-/m0/s1;
    WAPNOHKVXSQRPX-ZETCQYMHSA-N    		 C[C@@H](c1ccccc1)O; C[CH](O)c1ccccc1; CC
    (c1ccccc1)O; OC(c1ccccc1)C; C[C@H](O)c1c
    cccc1    		 1-PHENYLETHANOL;
    (1S)-1-PHENYL-ETHANOL
    41278
    SS2
    CHEMBL151062
    DB04784
    ZINC000000896626    		 3 C8 H10 O InChI=1S/C8H10O/c1-7(9)8-
    5-3-2-4-6-8/h2-7,9H,1H3/t
    7-/m1/s1;
    WAPNOHKVXSQRPX-SSDOTTSWSA-N    		 C[CH](O)c1ccccc1; C[C@@H](O)c1ccccc1; CC
    (c1ccccc1)O; C[C@H](c1ccccc1)O; OC(c1ccc
    cc1)C    		 (1R)-1-PHENYLETHANOL;
    1-PHENYLETHANOL
    41279
    SS3
    CHEMBL379218
    DB08568
    ZINC000016052569    		 1 C22 H22 N4 O InChI=1S/C22H22N4O/c1-15-
    21-11-17(7-8-22(21)26-25-
    15)18-10-20(13-24-12-18)2
    7-14-19(23)9-16-5-3-2-4-6
    -16/h2-8,10-13,19H,9,14,2
    3H2,1H3,(H,25,26)/t19-/m0
    /s1;
    BPNUQXPIQBZCMR-IBGZPJMESA-N    		 Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4
    ccccc4)N; Cc1n[nH]c2ccc(cc12)c3cncc(OC[C
    H](N)Cc4ccccc4)c3; Cc1c2cc(ccc2[nH]n1)c3
    cc(cnc3)OCC(Cc4ccccc4)N; Cc1n[nH]c2ccc(c
    c12)c3cncc(OC[C@@H](N)Cc4ccccc4)c3; n2c(
    c1cc(ccc1n2)c4cc(OCC(N)Cc3ccccc3)cnc4)C    		 (2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE
    41280
    SS4
    CHEMBL229855
    DB08569
    ZINC000016052570    		 1 C22 H21 Br N4 O InChI=1S/C22H21BrN4O/c1-1
    4-21-10-16(4-7-22(21)27-2
    6-14)17-9-20(12-25-11-17)
    28-13-19(24)8-15-2-5-18(2
    3)6-3-15/h2-7,9-12,19H,8,
    13,24H2,1H3,(H,26,27)/t19
    -/m0/s1;
    VLPMRZSKJUTRBQ-IBGZPJMESA-N    		 Brc1ccc(cc1)CC(N)COc4cc(c2cc3c(cc2)nnc3C
    )cnc4; Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(
    Cc4ccc(cc4)Br)N; Cc1c2cc(ccc2[nH]n1)c3cc
    (cnc3)OC[C@H](Cc4ccc(cc4)Br)N; Cc1n[nH]c
    2ccc(cc12)c3cncc(OC[CH](N)Cc4ccc(Br)cc4)
    c3; Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N
    )Cc4ccc(Br)cc4)c3    		 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE
    41281
    SS5
    CHEMBL226796
    ZINC000014961793    		 1 C29 H34 N4 O2 InChI=1S/C29H34N4O2/c1-20
    -28-15-23(10-11-29(28)33-
    32-20)24-14-27(17-31-16-2
    4)35-19-25(30)12-22-8-5-9
    -26(13-22)34-18-21-6-3-2-
    4-7-21/h5,8-11,13-17,21,2
    5H,2-4,6-7,12,18-19,30H2,
    1H3,(H,32,33)/t25-/m0/s1;
    MFYOLTIJRSXVBH-VWLOTQADSA-N    		 Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4cccc
    (c4)OCC5CCCCC5)N; Cc1n[nH]c2ccc(cc12)c3c
    ncc(OC[CH](N)Cc4cccc(OCC5CCCCC5)c4)c3; C
    c1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c
    ccc(c4)OCC5CCCCC5)N; O(c1cccc(c1)CC(N)CO
    c4cc(c2cc3c(cc2)nnc3C)cnc4)CC5CCCCC5; Cc
    1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4cc
    cc(OCC5CCCCC5)c4)c3    		 (2S)-1-[3-(CYCLOHEXYLMETHOXY)PHENYL]-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE
    41282
    SS6
    CHEMBL497615
    ZINC000039273510    		 1 C29 H30 N8 O InChI=1S/C29H30N8O/c1-18-
    7-5-10-22(13-18)37-26(16-
    25(36-37)29(2,3)4)35-28(3
    8)34-21-9-6-8-20(15-21)33
    -27-23-14-19(30)11-12-24(
    23)31-17-32-27/h5-17H,30H
    2,1-4H3,(H,31,32,33)(H2,3
    4,35,38);
    MWDKKNFEOXEAEC-UHFFFAOYSA-N    		 Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3c
    ccc(c3)Nc4c5cc(ccc5ncn4)N; Cc1cccc(c1)n2
    nc(cc2NC(=O)Nc3cccc(Nc4ncnc5ccc(N)cc45)c
    3)C(C)(C)C; O=C(Nc3cccc(Nc2ncnc1c2cc(N)c
    c1)c3)Nc5cc(nn5c4cccc(c4)C)C(C)(C)C    		 1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea
    41283
    SS7
    ZINC000196156617    		 1 C21 H21 N O5 InChI=1S/C21H21NO5/c1-12-
    9-16(27-15(4)23)10-13(2)1
    9(12)26-11-14(3)22-20(24)
    17-7-5-6-8-18(17)21(22)25
    /h5-10,14H,11H2,1-4H3/t14
    -/m0/s1;
    UICXIWCGDWFHDK-AWEZNQCLSA-N    		 Cc1cc(cc(c1OCC(C)N2C(=O)c3ccccc3C2=O)C)O
    C(=O)C; C[C@@H](COc1c(C)cc(OC(C)=O)cc1C)
    N2C(=O)c3ccccc3C2=O; O=C(Oc3cc(c(OCC(N2C
    (=O)c1ccccc1C2=O)C)c(c3)C)C)C; C[CH](COc
    1c(C)cc(OC(C)=O)cc1C)N2C(=O)c3ccccc3C2=O
    ; Cc1cc(cc(c1OC[C@H](C)N2C(=O)c3ccccc3C2
    =O)C)OC(=O)C    		 4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate
    41284
    SS8
    ZINC000098209425    		 1 C15 H11 N O3 InChI=1S/C15H11NO3/c17-15
    (18)12-8-13-14(16-12)11(9
    -19-13)7-6-10-4-2-1-3-5-1
    0/h1-9,16H,(H,17,18)/b7-6
    -;
    VJXSERLPOOWZGU-SREVYHEPSA-N    		 OC(=O)c1[nH]c2c(occ2\C=C/c3ccccc3)c1; c1
    ccc(cc1)/C=C\c2coc3c2[nH]c(c3)C(=O)O; OC
    (=O)c1[nH]c2c(occ2C=Cc3ccccc3)c1; O=C(O)
    c3cc2occ(\C=C/c1ccccc1)c2n3; c1ccc(cc1)C
    =Cc2coc3c2[nH]c(c3)C(=O)O    		 3-PHENETHYL-4H-FURO[3,2-B]PYRROLE-5-CARBOXYLIC ACID
    41285
    SS9
    CHEMBL3040253
    ZINC000096282269    		 6 C8 H20 N2 S InChI=1S/C8H20N2S/c9-5-4-
    7-10-6-2-1-3-8-11/h10-11H
    ,1-9H2;
    UEAAWEWNMXIYCA-UHFFFAOYSA-N    		 NCCCNCCCCCS; C(N)CCNCCCCCS; C(CCNCCCN)CC
    S    		 5-[(3-aminopropyl)amino]pentane-1-thiol
    41286
    SSA
    CHEMBL1163070
    DB03869
    ZINC000013542770    		 45 C13 H19 N7 O8 S InChI=1S/C13H19N7O8S/c14-
    5(1-21)12(24)19-29(25,26)
    27-2-6-8(22)9(23)13(28-6)
    20-4-18-7-10(15)16-3-17-1
    1(7)20/h3-6,8-9,13,21-23H
    ,1-2,14H2,(H,19,24)(H2,15
    ,16,17)/t5-,6+,8+,9+,13+/
    m0/s1;
    HQXFJGONGJPTLZ-YTMOPEAISA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O)N
    ; N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]
    ([CH](O)[CH]1O)n2cnc3c(N)ncnc23; N[C@@H]
    (CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H
    ](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(NS(=O
    )(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N
    )CO; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O
    )(=O)NC(=O)C(CO)N)O)O)N    		 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE
    41287
    SSB
    DB02871    		 12 C8 H16 O S InChI=1S/C8H16OS/c1-2-3-4
    -8-5-6-10(9)7-8/h8H,2-7H2
    ,1H3/t8-,10-/m0/s1;
    QVVQIIIFHZDBDL-WPRPVWTQSA-N    		 CCCC[C@H]1CC[S@](=O)C1; CCCCC1CCS(=O)C1;
    CCCC[CH]1CC[S](=O)C1; O=S1CCC(CCCC)C1    		 3-BUTYLTHIOLANE 1-OXIDE
    41288
    SSC
    DB03215    		 4 C7 H11 N O4 InChI=1S/C7H11NO4/c9-6(10
    )3-4-1-2-5(8-4)7(11)12/h4
    -5,8H,1-3H2,(H,9,10)(H,11
    ,12)/t4-,5-/m0/s1;
    LIZWYFXJOOUDNV-WHFBIAKZSA-N    		 C1CC(NC1CC(=O)O)C(=O)O; OC(=O)C[CH]1CC[C
    H](N1)C(O)=O; O=C(O)CC1NC(C(=O)O)CC1; OC
    (=O)C[C@@H]1CC[C@H](N1)C(O)=O; C1C[C@H](
    N[C@@H]1CC(=O)O)C(=O)O    		 (2S,5S)-5-CARBOXYMETHYLPROLINE
    41289
    SSD    		 2 C9 H18 O9 S2 InChI=1S/C9H20O9S2/c10-1-
    7(18-20(15,16)17)5(12)3-1
    9-4-6(13)9(14)8(19)2-11/h
    5-14H,1-4H2,(H2-,15,16,17
    )/p-2/t5-,6+,7+,8+,9-,19+
    /m0/s1;
    NYHLFUZUGSMDBR-ITGKUZSGSA-L    		 C1[C@H]([C@@H]([C@H]([S@@+]1C[C@@H]([C@@
    H](CO)OS([O-])([O-])[O-])O)CO)O)O; OC[C@
    @H](O[S]([O-])([O-])[O-])[C@@H](O)C[S@+]
    1C[C@@H](O)[C@H](O)[C@H]1CO; [O-]S([O-])
    ([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1; C
    1C(C(C([S+]1CC(C(CO)OS([O-])([O-])[O-])O
    )CO)O)O; OC[CH](O[S]([O-])([O-])[O-])[CH
    ](O)C[S+]1C[CH](O)[CH](O)[CH]1CO    		 1,4-DIDEOXY-1,4-[[2R,3R)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT;
    DIASTEREOMER OF SALACINOL
    41290
    SSE    		 1 C9 H18 O9 S Se InChI=1S/C9H20O9SSe/c10-1
    -7(18-19(15,16)17)5(12)3-
    20-4-6(13)9(14)8(20)2-11/
    h5-14H,1-4H2,(H2-,15,16,1
    7)/p-2/t5-,6-,7-,8-,9+,20
    -/m1/s1;
    WLNWUNIGATZIKW-ZCYZNMBRSA-L    		 C1[C@H]([C@@H]([C@H]([Se@@+]1C[C@H](C(CO
    )OS([O-])([O-])[O-])O)CO)O)O; [O-]S([O-]
    )([O-])OC(CO)C(O)C[Se+]1C(CO)C(O)C(O)C1;
    C1C(C(C([Se+]1CC(C(CO)OS([O-])([O-])[O-
    ])O)CO)O)O; OC[C@@H](O[S]([O-])([O-])[O-
    ])[C@H](O)C[Se@+]1C[C@@H](O)[C@H](O)[C@H
    ]1CO; OC[CH](O[S]([O-])([O-])[O-])[CH](O
    )C[Se+]1C[CH](O)[CH](O)[CH]1CO    		 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISELENONIUMYLIDENE]-D-ARABINITOL INNER SALT;
    SELENO-SALACINOL;
    BLINTOL
    41291
    SSF
    CHEMBL4303459
    ZINC000003818388    		 0 C18 H16 N2 O4 InChI=1S/C18H16N2O4/c1-10
    -15(20-8-4-3-5-14(20)17(1
    0)24-2)16(21)11-6-7-13(19
    )12(9-11)18(22)23/h3-9H,1
    9H2,1-2H3,(H,22,23);
    SNMCWIDCSPHZRD-UHFFFAOYSA-N    		 Cc1c(c2ccccn2c1C(=O)c3ccc(c(c3)C(=O)O)N)
    OC; O=C(O)c1c(N)ccc(c1)C(=O)c2c(c(OC)c3c
    cccn23)C; COc1c(C)c(n2ccccc12)C(=O)c3ccc
    (N)c(c3)C(O)=O    		 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid
    41292
    SSG
    DB03857
    ZINC000005830031    		 8 C6 H12 O4 S2 InChI=1S/C6H12O4S2/c7-1-2
    -5(11)3(8)4(9)6(12)10-2/h
    2-9,11-12H,1H2/t2-,3-,4-,
    5-,6+/m1/s1;
    MUOMBPNNVXJUGT-UKFBFLRUSA-N    		 OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H
    ]1S; C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](
    O1)S)O)O)S)O; OC[CH]1O[CH](S)[CH](O)[CH]
    (O)[CH]1S; C(C1C(C(C(C(O1)S)O)O)S)O; OC1
    C(S)C(OC(S)C1O)CO    		 1,4-dithio-beta-D-glucopyranose;
    1,4-DEOXY-1,4-DITHIO-BETA-D-GLUCOPYRANOSE;
    1,4-dithio-beta-D-glucose;
    1,4-dithio-D-glucose;
    1,4-dithio-glucose
    41293
    SSH
    DB03303
    ZINC000004803503    		 8 C6 H12 O6 InChI=1S/C6H12O6/c7-2-5(1
    0)3(8)1-4(9)6(11)12/h3-5,
    7-10H,1-2H2,(H,11,12)/t3-
    ,4-,5+/m0/s1;
    YGMNHEPVTNXLLS-VAYJURFESA-N    		 OC[CH](O)[CH](O)C[CH](O)C(O)=O; C(C(C(CO
    )O)O)C(C(=O)O)O; OC[C@@H](O)[C@@H](O)C[C
    @H](O)C(O)=O; O=C(O)C(O)CC(O)C(O)CO; C([
    C@@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O    		 3-DEOXY-D-ARABINO-HEXONIC ACID;
    D-2-KETO-3-DEOXYGLUCONATE
    41294
    SSI
    CHEMBL2414636
    ZINC000096282359    		 4 C11 H17 N4 O5 P InChI=1S/C11H17N4O5P/c16-
    5-8(1-2-21(18,19)20)12-3-
    7-4-13-10-9(7)14-6-15-11(
    10)17/h4,6,8,12-13,16H,1-
    3,5H2,(H,14,15,17)(H2,18,
    19,20)/t8-/m0/s1;
    YYXVNWBGVIIBOW-QMMMGPOBSA-N    		 OC[CH](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=
    Nc12; c1c(c2c([nH]1)C(=O)NC=N2)CNC(CCP(=
    O)(O)O)CO; O=P(O)(O)CCC(NCc2c1N=CNC(=O)c
    1nc2)CO; c1c(c2c([nH]1)C(=O)NC=N2)CN[C@@
    H](CCP(=O)(O)O)CO; OC[C@H](CC[P](O)(O)=O
    )NCc1c[nH]c2C(=O)NC=Nc12    		 [(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid;
    S-SerMe-ImmH phosphonate
    41295
    SSJ
    ZINC000058650969    		 1 C19 H28 N3 O15 P3 InChI=1S/C19H28N3O15P3/c1
    -18(2)8-12(19(3,4)22(18)2
    6)6-5-11-9-21(17(25)20-16
    (11)24)15-7-13(23)14(35-1
    5)10-34-39(30,31)37-40(32
    ,33)36-38(27,28)29/h8-9,1
    3-15,23,26H,7,10H2,1-4H3,
    (H,30,31)(H,32,33)(H,20,2
    4,25)(H2,27,28,29)/t13-,1
    4+,15+/m0/s1;
    GHJOELBEPYPBAG-RRFJBIMHSA-N    		 CC1(C)C=C(C#CC2=CN([CH]3C[CH](O)[CH](CO[
    P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C(=O
    )NC2=O)C(C)(C)N1O; CC1(C=C(C(N1O)(C)C)C#
    CC2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)OP
    (=O)(O)OP(=O)(O)O)O)C; CC1(C=C(C(N1O)(C)
    C)C#CC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H
    ](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)
    O)O)C; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC
    (N2C(=O)NC(=O)C(C#CC1=CC(N(O)C1(C)C)(C)C
    )=C2)CC3O; CC1(C)C=C(C#CC2=CN([C@H]3C[C@
    H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)O3)C(=O)NC2=O)C(C)(C)N1O    		 2'-deoxy-5-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)
    41296
    SSK
    CHEMBL467308
    ZINC000038192988    		 0 C14 H16 N2 InChI=1S/C14H16N2/c15-13(
    11-7-3-1-4-8-11)14(16)12-
    9-5-2-6-10-12/h1-10,13-14
    H,15-16H2/t13-,14-/m0/s1;
    PONXTPCRRASWKW-KBPBESRZSA-N    		 c1ccc(cc1)[C@@H]([C@H](c2ccccc2)N)N; N[C
    H]([CH](N)c1ccccc1)c2ccccc2; c1ccc(cc1)C
    (C(c2ccccc2)N)N; NC(C(N)c1ccccc1)c2ccccc
    2; N[C@H]([C@@H](N)c1ccccc1)c2ccccc2    		 (1S,2S)-1,2-diphenylethane-1,2-diamine
    41297
    SSL
    ZINC000058661218    		 0 C19 H30 N6 O12 P2 InChI=1S/C19H30N6O12P2/c1
    -16(2)8-19(9-17(3,4)25(16
    )28)34-10-18(11-35-19,12-
    36-39(32,33)37-38(29,30)3
    1)21-14-6-5-13(22-23-20)7
    -15(14)24(26)27/h5-7,21,2
    8H,8-12H2,1-4H3,(H,32,33)
    (H2,29,30,31);
    WKWZPCCUQXPSMM-UHFFFAOYSA-N    		 [O-][N+](=O)c1cc(\N=[N+]=[N-])ccc1NC2(CO
    C3(OC2)CC(N(O)C(C)(C)C3)(C)C)COP(=O)(O)O
    P(=O)(O)O; CC1(C)CC2(CC(C)(C)N1O)OCC(CO2
    )(CO[P](O)(=O)O[P](O)(O)=O)Nc3ccc(cc3[N+
    ]([O-])=O)N=[N+]=[N-]; CC1(CC2(CC(N1O)(C
    )C)OCC(CO2)(CO[P@](=O)(O)OP(=O)(O)O)Nc3c
    cc(cc3[N+](=O)[O-])N=[N+]=[N-])C; CC1(C)
    CC2(CC(C)(C)N1O)OCC(CO2)(CO[P@@](O)(=O)O
    [P](O)(O)=O)Nc3ccc(cc3[N+]([O-])=O)N=[N+
    ]=[N-]; CC1(CC2(CC(N1O)(C)C)OCC(CO2)(COP
    (=O)(O)OP(=O)(O)O)Nc3ccc(cc3[N+](=O)[O-]
    )N=[N+]=[N-])C    		 (3-{[2-(DIHYDROXYAMINO)-4-(2LAMBDA~5~-TRIAZA-1,2-DIENYL)PHENYL]AMINO}-9-HYDROXY-8,8,10,10-TETRAMETHYL-1,5-DIOXA-9-AZASPIRO[5.5]UNDEC-3-YL)METHYL TRIHYDROGEN DIPHOSPHATE
    41298
    SSM
    ZINC000056874082    		 1 C8 H16 N2 O3 S InChI=1S/C8H16N2O3S/c1-6(
    11)10-7(8(12)9-2)4-5-14(3
    )13/h7H,4-5H2,1-3H3,(H,9,
    12)(H,10,11)/t7-,14-/m0/s
    1;
    HOKSMYPIXLKSMM-WJWGPLDTSA-N    		 CC(=O)N[C@@H](CC[S@@](=O)C)C(=O)NC; CNC(
    =O)[C@H](CC[S@](C)=O)NC(C)=O; CC(=O)NC(C
    CS(=O)C)C(=O)NC; CNC(=O)[CH](CC[S](C)=O)
    NC(C)=O; O=C(NC(C(=O)NC)CCS(=O)C)C    		 (2S)-2-(acetylamino)-N-methyl-4-[(S)-methylsulfinyl]butanamide
    41299
    SSN
    CHEMBL1615238
    ZINC000001532577    		 28 C4 H6 O3 InChI=1S/C4H6O3/c5-3-1-2-
    4(6)7/h3H,1-2H2,(H,6,7);
    UIUJIQZEACWQSV-UHFFFAOYSA-N    		 OC(=O)CCC=O; O=CCCC(=O)O; C(CC(=O)O)C=O 4-oxobutanoic acid;
    Succinic semialdehyde
    41300
    SSO    		 1 C9 H18 O9 S2 InChI=1S/C9H20O9S2/c10-1-
    7(18-20(15,16)17)5(12)3-1
    9-4-6(13)9(14)8(19)2-11/h
    5-14H,1-4H2,(H2-,15,16,17
    )/p-2/t5-,6-,7+,8-,9+,19-
    /m1/s1;
    NYHLFUZUGSMDBR-YRPOCYRVSA-L    		 C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H](C(CO)
    OS([O-])([O-])[O-])O)CO)O)O; [O-]S([O-])
    ([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1; C
    1C(C(C([S+]1CC(C(CO)OS([O-])([O-])[O-])O
    )CO)O)O; OC[C@H](O[S]([O-])([O-])[O-])[C
    @H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO;
    OC[CH](O[S]([O-])([O-])[O-])[CH](O)C[S+
    ]1C[CH](O)[CH](O)[CH]1CO    		 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT;
    SALACINOL
    41301
    SSP
    ZINC000001531084    		 0 C6 H14 S2 InChI=1S/C6H14S2/c1-3-5-7
    -8-6-4-2/h3-6H2,1-2H3;
    ALVPFGSHPUPROW-UHFFFAOYSA-N    		 disulfide; CCCSSCCC DITHIOBIS-(PROPANE)
    41302
    SSQ
    CHEMBL5078474    		 1 C11 H7 Cl N4 O S InChI=1S/C11H7ClN4OS/c12-
    7-3-1-2-4-8(7)18-10-6-5-9
    -13-14-11(17)16(9)15-10/h
    1-6H,(H,14,17);
    IOETYCRGZYHINY-UHFFFAOYSA-N    		 c1ccc(c(c1)SC2=NN3C(=NNC3=O)C=C2)Cl; Clc
    1ccccc1SC2=NN3C(=O)NN=C3C=C2    		 6-((2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one;
    6-(2-chlorophenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one;
    6-(2-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
    41303
    SSR
    CHEMBL1236060
    ZINC000043206831    		 2 C28 H28 F N3 O2 InChI=1S/C28H28FN3O2/c1-1
    8-20(7-6-10-22(18)29)17-2
    4-27(28(34)31-15-13-30-14
    -16-31)26-19(2)25(33)12-1
    1-23(26)32(24)21-8-4-3-5-
    9-21/h3-12,30,33H,13-17H2
    ,1-2H3;
    LWFGTVRNQYOUHL-UHFFFAOYSA-N    		 O=C(c3c1c(c(O)ccc1n(c2ccccc2)c3Cc4cccc(F
    )c4C)C)N5CCNCC5; Cc1c(F)cccc1Cc2n(c3cccc
    c3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5; Cc1c(c
    ccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O
    )N5CCNCC5    		 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol;
    [2-(3-Fluoro-2-methyl-benzyl)-5-hydroxy-4-methyl-1-phenyl-1H-indol-3-yl]-piperazin-1-yl-methanone
    41304
    SSS
    ZINC000038191900    		 18 C13 H19 N4 O12 P InChI=1S/C13H19N4O12P/c14
    -10-7(11(22)16-4(13(23)24
    )1-6(18)19)15-3-17(10)12-
    9(21)8(20)5(29-12)2-28-30
    (25,26)27/h3-5,8-9,12,20-
    21H,1-2,14H2,(H,16,22)(H,
    18,19)(H,23,24)(H2,25,26,
    27)/t4-,5+,8+,9-,12+/m0/s
    1;
    NAQGHJTUZRHGAC-PSYSQGJASA-N    		 Nc1n(cnc1C(=O)N[CH](CC(O)=O)C(O)=O)[CH]2
    O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O; Nc1n(
    cnc1C(=O)N[C@@H](CC(O)=O)C(O)=O)[C@@H]2O
    [C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2O; c
    1nc(c(n1[C@H]2[C@H]([C@@H]([C@H](O2)COP(
    =O)(O)O)O)O)N)C(=O)N[C@@H](CC(=O)O)C(=O)
    O; O=C(O)CC(C(=O)O)NC(=O)c1ncn(c1N)C2OC(
    C(O)C2O)COP(=O)(O)O; c1nc(c(n1C2C(C(C(O2
    )COP(=O)(O)O)O)O)N)C(=O)NC(CC(=O)O)C(=O)
    O    		 N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID;
    N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID
    41305
    SST
    ZINC000000895208    		 12 C5 H12 O5 InChI=1S/C5H12O5/c6-1-3(8
    )5(10)4(9)2-7/h3-10H,1-2H
    2/t3-,4-/m0/s1;
    HEBKCHPVOIAQTA-IMJSIDKUSA-N    		 C(C(C(C(CO)O)O)O)O; C([C@@H](C([C@H](CO)
    O)O)O)O; OC[CH](O)[CH](O)[CH](O)CO; OC(C
    O)C(O)C(O)CO; OC[C@H](O)[C@@H](O)[C@@H](
    O)CO    		 L-arabinitol;
    (2S,4S)-pentane-1,2,3,4,5-pentol
    41306
    SSU    		 0 C9 H13 N2 O8 P S InChI=1S/C9H13N2O8PS/c12-
    5-1-2-11(9(15)10-5)8-7(14
    )6(13)4(19-8)3-18-20(16,1
    7)21/h1-2,4,6-8,13-14H,3H
    2,(H,10,12,15)(H2,16,17,2
    1)/t4-,6-,7-,8-/m1/s1;
    NSEBKRRODBXALJ-XVFCMESISA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=S)(O)O)
    O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)
    =S)N2C=CC(=O)NC2=O; O=C1NC(=O)N(C=C1)C2O
    C(C(O)C2O)COP(=S)(O)O; C1=CN(C(=O)NC1=O)
    [C@H]2[C@@H]([C@@H]([C@H](O2)COP(=S)(O)O
    )O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[
    P](O)(O)=S)N2C=CC(=O)NC2=O    		 URIDINE-5'-PHOSPHOROTHIOATE;
    SP-SULFUR-SUBSTITUTED URIDINE
    41307
    SSV
    ZINC000058649352    		 1 C15 H18 O InChI=1S/C15H18O/c1-3-4-5
    -6-7-8-9-10-11-12-13-14-1
    5(2)16/h3-14H,1-2H3/b4-3+
    ,6-5+,8-7+,10-9+,12-11+,1
    4-13+;
    IKKRHADMXZRWGK-IDFWPVMJSA-N    		 O=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\C(=O)C; C/C=C/C=C/C=
    C/C=C/C=C/C=C/C(C)=O; CC=CC=CC=CC=CC=CC=
    CC(=O)C; CC=CC=CC=CC=CC=CC=CC(C)=O    		 (3E,5E,7E,9E,11E,13E)-pentadeca-3,5,7,9,11,13-hexaen-2-one
    41308
    SSW
    CHEMBL5078659    		 1 C12 H7 F3 N4 O2 S InChI=1S/C12H7F3N4O2S/c13
    -12(14,15)21-7-2-1-3-8(6-
    7)22-10-5-4-9-16-17-11(20
    )19(9)18-10/h1-6H,(H,17,2
    0);
    SFULZVNQBHXFMN-UHFFFAOYSA-N    		 FC(F)(F)Oc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
    ; c1cc(cc(c1)SC2=NN3C(=NNC3=O)C=C2)OC(F)
    (F)F    		 6-((3-(trifluoromethoxy)phenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one;
    6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one;
    6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
    41309
    SSX    		 1 C14 H19 N3 O S InChI=1S/C14H19N3OS/c1-8(
    7-15)5-9-3-4-11(18-2)13-1
    0(9)6-12(19-13)14(16)17/h
    3-4,6,8H,5,7,15H2,1-2H3,(
    H3,16,17)/t8-/m1/s1;
    HWNLBEKYMLWJTF-MRVPVSSYSA-N    		 COc1ccc(C[CH](C)CN)c2cc(sc12)C(N)=N; COc
    1ccc(C[C@@H](C)CN)c2cc(sc12)C(N)=N; [H]/
    N=C(/c1cc2c(ccc(c2s1)OC)C[C@@H](C)CN)\N;
    CC(Cc1ccc(c2c1cc(s2)C(=N)N)OC)CN    		 4-[(2~{R})-3-azanyl-2-methyl-propyl]-7-methoxy-1-benzothiophene-2-carboximidamide
    41310
    SSY
    ZINC000000035855    		 2 C10 H8 F3 N O2 InChI=1S/C10H8F3NO2/c1-6(
    15)7-3-2-4-8(5-7)14-9(16)
    10(11,12)13/h2-5H,1H3,(H,
    14,16);
    QJIHIZOVLAWHFM-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)NC(=O)C(F)(F)F; CC(=O)c1
    cccc(NC(=O)C(F)(F)F)c1    		 ~{N}-(3-ethanoylphenyl)-2,2,2-tris(fluoranyl)ethanamide
    41311
    ST0
    CHEMBL4581360
    ZINC000057876638    		 2 C10 H19 N O3 S InChI=1S/C10H19NO3S/c12-1
    5(13,10-5-7-14-8-6-10)11-
    9-3-1-2-4-9/h9-11H,1-8H2;
    SVSOJZPVHKCFPK-UHFFFAOYSA-N    		 C1CCC(C1)NS(=O)(=O)C2CCOCC2; O=[S](=O)(N
    C1CCCC1)C2CCOCC2; O=S(=O)(NC1CCCC1)C1CCO
    CC1    		 N-cyclopentyloxane-4-sulfonamide
    41312
    ST1
    CHEMBL324455
    DB08570
    ZINC000003833968    		 3 C9 H8 N2 O6 InChI=1S/C9H8N2O6/c1-4(12
    )10-8-6(11(16)17)2-5(9(14
    )15)3-7(8)13/h2-3,13H,1H3
    ,(H,10,12)(H,14,15);
    JIDRTCHFBHJIDG-UHFFFAOYSA-N    		 CC(=O)Nc1c(cc(cc1O)C(=O)O)[N+](=O)[O-];
    CC(=O)Nc1c(O)cc(cc1[N+]([O-])=O)C(O)=O;
    [O-][N+](=O)c1cc(cc(O)c1NC(=O)C)C(=O)O    		 4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID
    41313
    ST2
    CHEMBL109005
    DB08571
    ZINC000003581100    		 2 C9 H10 N2 O4 InChI=1S/C9H10N2O4/c1-4(1
    2)11-8-6(10)2-5(9(14)15)3
    -7(8)13/h2-3,13H,10H2,1H3
    ,(H,11,12)(H,14,15);
    CALDTVBHJMBRTM-UHFFFAOYSA-N    		 CC(=O)Nc1c(N)cc(cc1O)C(O)=O; O=C(O)c1cc(
    O)c(NC(=O)C)c(c1)N; CC(=O)Nc1c(cc(cc1O)C
    (=O)O)N    		 4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID
    41314
    ST3
    CHEMBL109162
    DB02268    		 2 C9 H10 N2 O3 InChI=1S/C9H10N2O3/c1-5(1
    2)11-8-3-2-6(9(13)14)4-7(
    8)10/h2-4H,10H2,1H3,(H,11
    ,12)(H,13,14);
    MJMLUICFHWSBQZ-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1N)C(O)=O; CC(=O)Nc1ccc(c
    c1N)C(=O)O; O=C(O)c1cc(N)c(NC(=O)C)cc1    		 4-(ACETYLAMINO)-3-AMINO BENZOIC ACID
    41315
    ST4
    DB03342
    ZINC000019328706    		 1 C10 H14 N4 O3 InChI=1S/C10H14N4O3/c1-5(
    15)13-7-3-2-6(9(16)17)4-8
    (7)14-10(11)12/h2-4,10,14
    H,11-12H2,1H3,(H,13,15)(H
    ,16,17);
    HIXHCUDMJUERSJ-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1NC(N)N)C(O)=O; CC(=O)Nc1
    ccc(cc1NC(N)N)C(=O)O; O=C(O)c1cc(NC(N)N)
    c(cc1)NC(=O)C    		 4-(ACETYLAMINO)-3-GUANIDINOBENZOIC ACID
    41316
    ST5
    CHEMBL327097
    DB04565
    ZINC000003581157    		 2 C11 H12 N2 O5 InChI=1S/C11H12N2O5/c1-6(
    15)12-8-3-2-7(11(17)18)4-
    9(8)13-10(16)5-14/h2-4,14
    H,5H2,1H3,(H,12,15)(H,13,
    16)(H,17,18);
    CRHJDPGLFDNPOA-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1NC(=O)CO)C(=O)O; O=C(Nc1
    cc(ccc1NC(=O)C)C(=O)O)CO; CC(=O)Nc1ccc(c
    c1NC(=O)CO)C(O)=O    		 4-(ACETYLAMINO)-3-[(HYDROXYACETYL)AMINO]BENZOIC ACID
    41317
    ST6
    DB02829    		 2 C11 H14 N3 O4 InChI=1S/C11H13N3O4/c1-6(
    15)13-8-3-2-7(11(17)18)4-
    9(8)14-10(16)5-12/h2-4H,5
    ,12H2,1H3,(H,13,15)(H,14,
    16)(H,17,18)/p+1;
    FJGXEWVOOHZQDN-UHFFFAOYSA-O    		 O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C[NH3+]; CC
    (=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O; CC(=
    O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O    		 4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID
    41318
    ST7
    CHEMBL4245260
    ZINC000098209426    		 1 C37 H41 N11 O4 InChI=1S/C37H41N11O4/c1-3
    9-37(51)45-36(38)41-19-10
    -17-33(35(50)47(23-27-11-
    4-2-5-12-27)24-28-13-6-3-
    7-14-28)44-34(49)25-48-30
    (22-42-46-48)26-52-43-21-
    29-18-20-40-32-16-9-8-15-
    31(29)32/h2-9,11-16,18,20
    -22,33H,10,17,19,23-26H2,
    1H3,(H,44,49)(H4,38,39,41
    ,45,51)/b43-21+/t33-/m0/s
    1;
    YASCYEPUKAYRJI-IPZIAFNWSA-N    		 [H]/N=C(/NCCC[C@@H](C(=O)N(Cc1ccccc1)Cc2
    ccccc2)NC(=O)Cn3c(cnn3)CO/N=C/c4ccnc5c4c
    ccc5)\NC(=O)NC; CNC(=O)NC(=N)NCCC[CH](NC
    (=O)Cn1nncc1CON=Cc2ccnc3ccccc23)C(=O)N(C
    c4ccccc4)Cc5ccccc5; O=C(NC(C(=O)N(Cc1ccc
    cc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC)Cn3n
    ncc3CO\N=C\c4c5ccccc5ncc4; CNC(=O)NC(=N)
    NCCC[C@H](NC(=O)Cn1nncc1CO\N=C\c2ccnc3cc
    ccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5; CNC(=O
    )NC(=N)NCCCC(C(=O)N(Cc1ccccc1)Cc2ccccc2)
    NC(=O)Cn3c(cnn3)CON=Cc4ccnc5c4cccc5    		 N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide
    41319
    ST8
    CHEMBL101801
    DB08572
    ZINC000003814451    		 2 C18 H22 N6 O3 InChI=1S/C18H22N6O3/c19-1
    5-14(24-26)17(27-10-11-4-
    2-1-3-5-11)23-18(22-15)21
    -13-8-6-12(7-9-13)16(20)2
    5/h6-9,11H,1-5,10H2,(H2,2
    0,25)(H3,19,21,22,23);
    YBKLJTXDSBEVRV-UHFFFAOYSA-N    		 O=C(N)c1ccc(cc1)Nc3nc(c(N=O)c(OCC2CCCCC2
    )n3)N; NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3C
    CCCC3)n2)cc1; c1cc(ccc1C(=O)N)Nc2nc(c(c(
    n2)OCC3CCCCC3)N=O)N    		 4-{[4-AMINO-6-(CYCLOHEXYLMETHOXY)-5-NITROSOPYRIMIDIN-2-YL]AMINO}BENZAMIDE
    41320
    ST9    		 26 C39 H70 N7 O17 P3 S InChI=1S/C39H70N7O17P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-18-19-30(48)
    67-23-22-41-29(47)20-21-4
    2-37(51)34(50)39(2,3)25-6
    0-66(57,58)63-65(55,56)59
    -24-28-33(62-64(52,53)54)
    32(49)38(61-28)46-27-45-3
    1-35(40)43-26-44-36(31)46
    /h26-28,32-34,38,49-50H,4
    -25H2,1-3H3,(H,41,47)(H,4
    2,51)(H,55,56)(H,57,58)(H
    2,40,43,44)(H2,52,53,54)/
    t28-,32-,33-,34+,38-/m1/s
    1;
    SIARJEKBADXQJG-LFZQUHGESA-N    		 CCCCCCCCCCCCCCCCCC(=O)SCCNC(=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)n2cnc3c2ncnc3N)O)
    OP(=O)(O)O)O; CCCCCCCCCCCCCCCCCC(=O)SCCN
    C(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O
    )OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O; CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC
    (=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O
    )OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n
    2cnc3c(N)ncnc23; CCCCCCCCCCCCCCCCCC(=O)S
    CCNC(=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; O=C(S
    CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(
    =O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=
    O)(O)O)CCCCCCCCCCCCCCCCC    		 STEAROYL-COENZYME A
    41321
    STA
    ZINC000002384831    		 0 C8 H17 N O3 InChI=1S/C8H17NO3/c1-5(2)
    3-6(9)7(10)4-8(11)12/h5-7
    ,10H,3-4,9H2,1-2H3,(H,11,
    12)/t6-,7-/m0/s1;
    DFVFTMTWCUHJBL-BQBZGAKWSA-N    		 CC(C)C[C@@H]([C@H](CC(=O)O)O)N; CC(C)C[C
    @H](N)[C@@H](O)CC(O)=O; O=C(O)CC(O)C(N)C
    C(C)C; CC(C)CC(C(CC(=O)O)O)N; CC(C)C[CH]
    (N)[CH](O)CC(O)=O    		 STATINE
    41322
    STB
    CHEMBL119084
    DB04002
    ZINC000003871035    		 1 C12 H19 N3 O3 S2 InChI=1S/C12H19N3O3S2/c13
    -20(17,18)11-5-3-10(4-6-1
    1)12(16)15-8-2-1-7-14-9-1
    9/h3-6,14,19H,1-2,7-9H2,(
    H,15,16)(H2,13,17,18);
    XLYYIFIRODREFK-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS; O=S
    (=O)(N)c1ccc(C(=O)NCCCCNCS)cc1; c1cc(ccc
    1C(=O)NCCCCNCS)S(=O)(=O)N    		 4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUTANE)]BENZAMIDE
    41323
    STC
    CHEMBL372227
    DB08573
    ZINC000000116295    		 4 C11 H8 Cl N O4 S2 InChI=1S/C11H8ClNO4S2/c12
    -7-1-3-8(4-2-7)13-19(16,1
    7)9-5-6-18-10(9)11(14)15/
    h1-6,13H,(H,14,15);
    YRWKEEDITQJPCZ-UHFFFAOYSA-N    		 c1cc(ccc1NS(=O)(=O)c2ccsc2C(=O)O)Cl; OC(
    =O)c1sccc1[S](=O)(=O)Nc2ccc(Cl)cc2; O=C(
    O)c1sccc1S(=O)(=O)Nc2ccc(Cl)cc2    		 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACID
    41324
    STD
    CHEMBL1236068
    DB04785
    ZINC000169363256    		 12 C32 H44 N2 O9 InChI=1S/C32H44N2O9/c1-16
    (14-17(2)28-18(3)23-12-13
    -32(15-40-32)31(6,42-23)4
    3-28)8-9-22(36)25-27(37)2
    6(19(4)29(38)33-7)34(30(2
    5)39)24-11-10-21(35)20(5)
    41-24/h8-9,12-14,17-21,23
    -24,26,28,35-36H,10-11,15
    H2,1-7H3,(H,33,38)/b9-8+,
    16-14+,25-22+/t17-,18+,19
    +,20+,21+,23-,24+,26+,28-
    ,31-,32-/m1/s1;
    KVTPRMVXYZKLIG-NCAOFHFGSA-N    		 CC1C2C=CC3(CO3)C(O2)(OC1C(C)C=C(C)C=CC(=
    C4C(=O)C(N(C4=O)C5CCC(C(O5)C)O)C(C)C(=O)
    NC)O)C; C[C@H]1[C@H]2C=C[C@@]3(CO3)[C@](
    O2)(O[C@@H]1[C@H](C)\C=C(/C)\C=C\C(=C/4\
    C(=O)[C@@H](N(C4=O)[C@@H]5CC[C@@H]([C@@H
    ](O5)C)O)[C@H](C)C(=O)NC)\O)C; CNC(=O)[C
    @@H](C)[C@@H]1N([C@@H]2CC[C@H](O)[C@H](C
    )O2)C(=O)\C(=C(O)/C=C/C(C)=C/[C@@H](C)[C
    @H]3O[C@@]4(C)O[C@H](C=C[C@@]45CO5)[C@@H
    ]3C)C1=O; O=C(NC)C(C)C2C(=O)/C(C(=O)N2C1
    OC(C)C(O)CC1)=C(\O)/C=C/C(=C/C(C5OC4(OC(
    C=CC34OC3)C5C)C)C)C; CNC(=O)[CH](C)[CH]1
    N([CH]2CC[CH](O)[CH](C)O2)C(=O)C(=C(O)C=
    CC(C)=C[CH](C)[CH]3O[C]4(C)O[CH](C=C[C]4
    5CO5)[CH]3C)C1=O    		 STREPTOLYDIGIN;
    2-PYRROLIDINEACETAMIDE;
    PORTAMYCIN
    41325
    STE
    CHEMBL46403
    DB03193
    ZINC000004978673    		 16 C18 H36 O2 InChI=1S/C18H36O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h2-17
    H2,1H3,(H,19,20);
    QIQXTHQIDYTFRH-UHFFFAOYSA-N    		 O=C(O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCCCCCC
    CCC(O)=O; CCCCCCCCCCCCCCCCCC(=O)O    		 STEARIC ACID
    41326
    STF
    DB08574
    ZINC000034883654    		 1 C11 H8 F3 N O S2 InChI=1S/C11H8F3NOS2/c12-
    11(13,14)7-3-1-6(2-4-7)5-
    8-9(16)15-10(17)18-8/h1-4
    ,8H,5H2,(H,15,16,17)/t8-/
    m1/s1;
    HBYVUUWMCCSRBI-MRVPVSSYSA-N    		 c1cc(ccc1CC2C(=O)N=C(S2)S)C(F)(F)F; FC(F
    )(F)c1ccc(C[C@H]2SC(=NC2=O)S)cc1; O=C1N=
    C(S)SC1Cc2ccc(cc2)C(F)(F)F; c1cc(ccc1C[C
    @@H]2C(=O)N=C(S2)S)C(F)(F)F; FC(F)(F)c1c
    cc(C[CH]2SC(=NC2=O)S)cc1    		 (5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE
    41327
    STG
    CHEMBL1236070
    ZINC000008234405    		 3 C24 H32 O9 InChI=1S/C24H32O9/c1-24-7
    -6-13-12-5-3-11(32-23-19(
    28)17(26)18(27)20(33-23)2
    2(30)31)8-10(12)2-4-14(13
    )15(24)9-16(25)21(24)29/h
    3,5,8,13-21,23,25-29H,2,4
    ,6-7,9H2,1H3,(H,30,31)/t1
    3-,14-,15+,16-,17+,18+,19
    -,20+,21+,23-,24+/m1/s1;
    UZKIAJMSMKLBQE-JRSYHJKYSA-N    		 C[C]12CC[CH]3[CH](CCc4cc(O[CH]5O[CH]([CH
    ](O)[CH](O)[CH]5O)C(O)=O)ccc34)[CH]1C[CH
    ](O)[CH]2O; O=C(O)C5OC(Oc1ccc2c(c1)CCC3C
    4CC(O)C(O)C4(C)CCC23)C(O)C(O)C5O; CC12CC
    C3c4ccc(cc4CCC3C1CC(C2O)O)OC5C(C(C(C(O5)
    C(=O)O)O)O)O; C[C@]12CC[C@H]3[C@@H](CCc4
    cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H
    ]5O)C(O)=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]
    2O; C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@
    @H]1C[C@H]([C@@H]2O)O)O[C@H]5[C@@H]([C@H
    ]([C@@H]([C@H](O5)C(=O)O)O)O)O    		 ESTRIOL 3-(B-D-GLUCURONIDE)
    41328
    STH
    DB03972
    ZINC000012504068    		 4 C8 H9 N O2 S InChI=1S/C8H9NO2S/c9-8-11
    -6-4-2-1-3-5(6)7(10)12-8/
    h1-4,7-8,10H,9H2/t7-,8+/m
    1/s1;
    DVFUKUONLVBBEH-SFYZADRCSA-N    		 c1ccc2c(c1)C(SC(O2)N)O; O2c1ccccc1C(O)SC
    2N; N[CH]1Oc2ccccc2[CH](O)S1; c1ccc2c(c1
    )C(S[C@H](O2)N)O; N[C@H]1Oc2ccccc2[C@H](
    O)S1    		 2-AMINO-4H-1,3-BENZOXATHIIN-4-OL
    41329
    STI
    CHEMBL941
    DB00619
    ZINC000019632618    		 53 C29 H31 N7 O InChI=1S/C29H31N7O/c1-21-
    5-10-25(18-27(21)34-29-31
    -13-11-26(33-29)24-4-3-12
    -30-19-24)32-28(37)23-8-6
    -22(7-9-23)20-36-16-14-35
    (2)15-17-36/h3-13,18-19H,
    14-17,20H2,1-2H3,(H,32,37
    )(H,31,33,34);
    KTUFNOKKBVMGRW-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4cc
    c(cc4)CN5CCN(CC5)C; CN1CCN(CC1)Cc2ccc(cc
    2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3
    ; O=C(Nc3ccc(c(Nc2nc(c1cccnc1)ccn2)c3)C)
    c4ccc(cc4)CN5CCN(CC5)C    		 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE;
    STI-571;
    IMATINIB
    41330
    STJ
    CHEMBL483847
    ZINC000013130939    		 2 C18 H13 F3 N4 O2 InChI=1S/C18H13F3N4O2/c19
    -18(20,21)27-14-6-4-13(5-
    7-14)25-16-9-15(23-10-24-
    16)11-2-1-3-12(8-11)17(22
    )26/h1-10H,(H2,22,26)(H,2
    3,24,25);
    WEVYNIUIFUYDGI-UHFFFAOYSA-N    		 NC(=O)c1cccc(c1)c2cc(Nc3ccc(OC(F)(F)F)cc
    3)ncn2; FC(F)(F)Oc1ccc(cc1)Nc3ncnc(c2cc(
    C(=O)N)ccc2)c3; c1cc(cc(c1)C(=O)N)c2cc(n
    cn2)Nc3ccc(cc3)OC(F)(F)F    		 3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide
    41331
    STK
    CHEMBL5079105    		 1 C11 H7 Cl N4 O S InChI=1S/C11H7ClN4OS/c12-
    7-2-1-3-8(6-7)18-10-5-4-9
    -13-14-11(17)16(9)15-10/h
    1-6H,(H,14,17);
    ONDJIHGHEXNTAW-UHFFFAOYSA-N    		 Clc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1; c1cc(
    cc(c1)Cl)SC2=NN3C(=NNC3=O)C=C2    		 3-(3-chlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
    41332
    STL
    CHEMBL165
    DB02709
    ZINC000000006787    		 103 C14 H12 O3 InChI=1S/C14H12O3/c15-12-
    5-3-10(4-6-12)1-2-11-7-13
    (16)9-14(17)8-11/h1-9,15-
    17H/b2-1+;
    LUKBXSAWLPMMSZ-OWOJBTEDSA-N    		 c1cc(ccc1C=Cc2cc(cc(c2)O)O)O; Oc1ccc(cc1
    )C=Cc2cc(O)cc(O)c2; Oc2cc(\C=C\c1ccc(O)c
    c1)cc(O)c2; Oc1ccc(cc1)/C=C/c2cc(O)cc(O)
    c2; c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O    		 RESVERATROL
    41333
    STM
    ZINC000584905694    		 7 C25 H22 N4 O7 InChI=1S/C25H22N4O7/c1-10
    -15(11-6-5-7-14(34-2)21(1
    1)30)16(26)20(29-18(10)25
    (33)36-4)13-9-8-12-19(28-
    13)23(32)17(27)24(35-3)22
    (12)31/h5-9,30H,26-27H2,1
    -4H3;
    OQVKIMFXFHBJLD-UHFFFAOYSA-N    		 Cc1c(c(c(nc1C(=O)OC)c2ccc3c(n2)C(=O)C(=C
    (C3=O)OC)N)N)c4cccc(c4O)OC; O=C(c1nc(c(c
    (c1C)c2cccc(OC)c2O)N)c3nc4C(=O)C(N)=C(C(
    c4cc3)=O)OC)OC; COC(=O)c1nc(c(N)c(c1C)c2
    cccc(OC)c2O)c3ccc4C(=O)C(=C(N)C(=O)c4n3)
    OC    		 methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3-methoxyphenyl)-3-methylpyridine-2-carboxylate
    41334
    STN
    DB03683
    ZINC000006352198    		 2 C8 H15 N O4 InChI=1S/C8H15NO4/c1-6(2)
    3-7(8(11)12)4-9(13)5-10/h
    5-7,13H,3-4H2,1-2H3,(H,11
    ,12)/t7-/m1/s1;
    LFMOJNDZFCHHPV-SSDOTTSWSA-N    		 CC(C)C[C@H](CN(C=O)O)C(=O)O; CC(C)CC(CN(
    C=O)O)C(=O)O; CC(C)C[CH](CN(O)C=O)C(O)=O
    ; O=C(O)C(CC(C)C)CN(O)C=O; CC(C)C[C@H](C
    N(O)C=O)C(O)=O    		 2-{[FORMYL(HYDROXY)AMINO]METHYL}-4-METHYLPENTANOIC ACID
    41335
    STO
    CHEMBL388978
    DB02010    		 0 C28 H26 N4 O3 InChI=1/C28H26N4O3/c1-28-
    26(34-3)17(29-2)12-20(35-
    28)31-18-10-6-4-8-14(18)2
    2-23-16(13-30-27(23)33)21
    -15-9-5-7-11-19(15)32(28)
    25(21)24(22)31/h4-11,17,2
    0,26,29H,12-13H2,1-3H3,(H
    ,30,33)/t17-,20-,26-,28+/
    m1/s1/f/h30H;
    HKSZLNNOFSGOKW-PULLEYNNDJ    		 CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7
    c6c8c5C(=O)NC8)NC)OC; CN[CH]1C[CH]2O[C](
    C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8cc
    ccc8n2c7c35; CN[C@@H]1C[C@H]2O[C@@](C)([
    C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8cccc
    c8n2c7c35; O=C5NCc4c2c3n(c1ccccc12)C8(OC
    (n6c3c(c45)c7ccccc67)CC(NC)C8OC)C; C[C@@
    ]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5
    c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC    		 STAUROSPORINE
    41336
    STP    		 7 C10 H16 N5 O11 P3 S InChI=1S/C10H16N5O11P3S/c
    11-9-8-10(13-3-12-9)15(4-
    14-8)7-1-5(16)6(24-7)2-23
    -29(22,30)26-28(20,21)25-
    27(17,18)19/h3-7,16H,1-2H
    2,(H,20,21)(H,22,30)(H2,1
    1,12,13)(H2,17,18,19)/t5?
    ,6?,7?,29-/m1/s1;
    CCPIKNHZOWQALM-XZPDCLKESA-N    		 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=S)(O)OP
    (=O)(O)OP(=O)(O)O)O)N; Nc1ncnc2n(cnc12)C
    3CC(O)C(CO[P](O)(=S)O[P](O)(=O)O[P](O)(O
    )=O)O3; Nc1ncnc2n(cnc12)C3CC(O)C(CO[P@@]
    (O)(=S)O[P@@](O)(=O)O[P](O)(O)=O)O3; O=P
    (O)(O)OP(=O)(O)OP(=S)(O)OCC3OC(n2cnc1c(n
    cnc12)N)CC3O; c1nc(c2c(n1)n(cn2)[C@H]3C[
    C@H]([C@@H](O3)CO[P@](=S)(O)O[P@](=O)(O)
    OP(=O)(O)O)O)N    		 2'-DEOXYADENOSINE 5'-O-(1-THIOTRIPHOSPHATE)
    41337
    STQ
    CHEMBL39537
    ZINC000003861295    		 4 C10 H13 N InChI=1S/C10H13N/c11-10-7
    -3-5-8-4-1-2-6-9(8)10/h1-
    2,4,6,10H,3,5,7,11H2/t10-
    /m0/s1;
    JRZGPXSSNPTNMA-JTQLQIEISA-N    		 N[C@H]1CCCc2ccccc12; c1ccc2c(c1)CCC[C@@H
    ]2N; c1ccc2c(c1)CCCC2N; N[CH]1CCCc2ccccc
    12    		 (1~{S})-1,2,3,4-tetrahydronaphthalen-1-amine
    41338
    STR
    CHEMBL103
    DB00396
    ZINC000004428529    		 60 C21 H30 O2 InChI=1S/C21H30O2/c1-13(2
    2)17-6-7-18-16-5-4-14-12-
    15(23)8-10-20(14,2)19(16)
    9-11-21(17,18)3/h12,16-19
    H,4-11H2,1-3H3/t16-,17+,1
    8-,19-,20-,21+/m0/s1;
    RJKFOVLPORLFTN-LEKSSAKUSA-N    		 CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
    ; O=C4C=C2C(C1CCC3(C(C(=O)C)CCC3C1CC2)C)
    (C)CC4; CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=
    O)CC[C]4(C)[CH]3CC[C]12C; CC(=O)[C@H]1CC
    [C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3
    CC[C@]12C; CC(=O)[C@H]1CC[C@@H]2[C@@]1(C
    C[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C    		 PROGESTERONE
    41339
    STS
    DB08575    		 1 C15 H16 N3 S InChI=1S/C15H15N3S/c19-10
    -12(8-11-4-2-1-3-5-11)15-
    17-13-6-7-16-9-14(13)18-1
    5/h1-7,9,12,19H,8,10H2,(H
    ,17,18)/p+1/t12-/m1/s1;
    DCUCDCAIOMIBEA-GFCCVEGCSA-O    		 c1ccc(cc1)C[C@H](CS)c2[nH]c3cc[nH+]cc3n2
    ; c1ccc(cc1)CC(CS)c2[nH]c3cc[nH+]cc3n2;
    SCC(c2nc1c[nH+]ccc1n2)Cc3ccccc3; SC[CH](
    Cc1ccccc1)c2[nH]c3cc[nH+]cc3n2; SC[C@@H]
    (Cc1ccccc1)c2[nH]c3cc[nH+]cc3n2    		 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM
    41340
    STT    		 2 C27 H20 F N3 O5 S3 InChI=1S/C27H20FN3O5S3/c2
    8-22-8-4-5-9-23(22)36-21-
    12-10-18(11-13-21)25-19(1
    7-31(29-25)20-6-2-1-3-7-2
    0)16-24-26(32)30(27(37)38
    -24)14-15-39(33,34)35/h1-
    13,16-17H,14-15H2,(H,33,3
    4,35)/b24-16+;
    JNBMBOFCJMRUHR-LFVJCYFKSA-N    		 O[S](=O)(=O)CCN1C(=S)SC(=Cc2cn(nc2c3ccc(
    Oc4ccccc4F)cc3)c5ccccc5)C1=O; c1ccc(cc1)
    n2cc(c(n2)c3ccc(cc3)Oc4ccccc4F)C=C5C(=O)
    N(C(=S)S5)CCS(=O)(=O)O; O[S](=O)(=O)CCN1
    C(=S)SC(=C/c2cn(nc2c3ccc(Oc4ccccc4F)cc3)
    c5ccccc5)/C1=O; c1ccc(cc1)n2cc(c(n2)c3cc
    c(cc3)Oc4ccccc4F)/C=C/5\C(=O)N(C(=S)S5)C
    CS(=O)(=O)O    		 2-[(5~{E})-5-[[3-[4-(2-fluoranylphenoxy)phenyl]-1-phenyl-pyrazol-4-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
    41341
    STU
    CHEMBL388978
    DB02010
    ZINC000003814434    		 139 C28 H26 N4 O3 InChI=1S/C28H26N4O3/c1-28
    -26(34-3)17(29-2)12-20(35
    -28)31-18-10-6-4-8-14(18)
    22-23-16(13-30-27(23)33)2
    1-15-9-5-7-11-19(15)32(28
    )25(21)24(22)31/h4-11,17,
    20,26,29H,12-13H2,1-3H3,(
    H,30,33)/t17-,20-,26-,28+
    /m1/s1;
    HKSZLNNOFSGOKW-FYTWVXJKSA-N    		 CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7
    c6c8c5C(=O)NC8)NC)OC; CN[CH]1C[CH]2O[C](
    C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8cc
    ccc8n2c7c35; CN[C@@H]1C[C@H]2O[C@@](C)([
    C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8cccc
    c8n2c7c35; O=C5NCc4c2c3n(c1ccccc12)C8(OC
    (n6c3c(c45)c7ccccc67)CC(NC)C8OC)C; C[C@@
    ]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5
    c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC    		 STAUROSPORINE
    41342
    STV
    ZINC000000054604    		 10 C10 H13 N O4 S InChI=1S/C10H13NO4S/c1-2-
    16(12,13)11-6-8-3-4-9-10(
    5-8)15-7-14-9/h3-5,11H,2,
    6-7H2,1H3;
    UKPLBUIFSDRLEZ-UHFFFAOYSA-N    		 CC[S](=O)(=O)NCc1ccc2OCOc2c1; CCS(=O)(=O
    )NCc1ccc2c(c1)OCO2    		 ~{N}-(1,3-benzodioxol-5-ylmethyl)ethanesulfonamide
    41343
    STW    		 0 C24 H42 O21 InChI=1S/C24H42O21/c25-1-
    6-10(28)14(32)17(35)21(41
    -6)39-3-8-11(29)15(33)18(
    36)22(42-8)40-4-9-12(30)1
    6(34)19(37)23(43-9)45-24(
    5-27)20(38)13(31)7(2-26)4
    4-24/h6-23,25-38H,1-5H2/t
    6-,7-,8-,9-,10+,11+,12-,1
    3-,14+,15-,16+,17-,18+,19
    -,20-,21+,22+,23-,24+/m1/
    s1;
    UQZIYBXSHAGNOE-JWLFEUNLSA-N    		 OC[CH]1O[CH](OC[CH]2O[CH](OC[CH]3O[CH](O
    [C]4(CO)O[CH](CO)[CH](O)[CH]4O)[CH](O)[C
    H](O)[CH]3O)[CH](O)[CH](O)[CH]2O)[CH](O)
    [CH](O)[CH]1O; C([C@@H]1[C@@H]([C@@H]([C
    @H]([C@H](O1)OC[C@@H]2[C@@H]([C@H]([C@@H
    ]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([
    C@H](O3)O[C@]4([C@@H]([C@@H]([C@H](O4)CO
    )O)O)CO)O)O)O)O)O)O)O)O)O)O; OC[C@H]1O[C
    @H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4
    (CO)O[C@H](CO)[C@@H](O)[C@H]4O)[C@H](O)[
    C@@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2
    O)[C@H](O)[C@@H](O)[C@H]1O; C(C1C(C(C(C(
    O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C
    (C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O    		 Stachyose
    41344
    STX
    DB08576
    ZINC000016051638    		 1 C9 H15 N3 O2 InChI=1S/C9H15N3O2/c1-9(2
    ,3)8-12-11-7(14-8)6(13)5-
    10-4/h10H,5H2,1-4H3;
    CLBJJWUUSJAAPJ-UHFFFAOYSA-N    		 O=C(c1nnc(o1)C(C)(C)C)CNC; CC(C)(C)c1nnc
    (o1)C(=O)CNC; CNCC(=O)c1oc(nn1)C(C)(C)C    		 1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE;
    2-SARCOSINYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE
    41345
    STY
    CHEMBL1236077    		 0 C9 H11 N O6 S InChI=1/C9H11NO6S/c10-8(9
    (11)12)5-6-1-3-7(4-2-6)16
    -17(13,14)15/h1-4,8H,5,10
    H2,(H,11,12)(H,13,14,15)/
    t8-/m0/s1/f/h11,13H;
    CIQHWLTYGMYQQR-UHLPRPDGDW    		 N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O; c
    1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O; c1
    cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O; N[C@@H](
    Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O; O=S(=O)
    (Oc1ccc(cc1)CC(C(=O)O)N)O    		 TYROSINE-O-SULPHONIC ACID
    41346
    STZ
    ZINC000003995968    		 1 C8 H15 N3 O7 InChI=1S/C8H15N3O7/c1-11(
    10-17)8(16)9-4-6(14)5(13)
    3(2-12)18-7(4)15/h3-7,12-
    15H,2H2,1H3,(H,9,16)/t3-,
    4-,5-,6-,7-/m1/s1;
    ZSJLQEPLLKMAKR-NYMZXIIRSA-N    		 CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H
    ]1O)CO)O)O)N=O; CN(C(=O)NC1C(C(C(OC1O)CO
    )O)O)N=O; CN(N=O)C(=O)N[C@H]1[C@H](O)O[C
    @H](CO)[C@@H](O)[C@@H]1O; CN(N=O)C(=O)N[
    CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O; O=NN(
    C(=O)NC1C(O)C(O)C(OC1O)CO)C    		 Streptozotocin;
    2-deoxy-2-{[methyl(nitroso)carbamoyl]amino}-beta-D-glucopyranose
    41347
    SU0
    CHEMBL477822
    ZINC000009705226    		 1 C18 H16 N2 O6 S InChI=1S/C18H16N2O6S/c1-2
    5-13-4-7-15-11(9-18(22)26
    -16(15)10-13)8-17(21)20-1
    2-2-5-14(6-3-12)27(19,23)
    24/h2-7,9-10H,8H2,1H3,(H,
    20,21)(H2,19,23,24);
    VZBSCWDKCMOJCR-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(cc1)NC(=O)CC=2c3c(OC(=O)
    C=2)cc(OC)cc3; COc1ccc2c(c1)OC(=O)C=C2CC
    (=O)Nc3ccc(cc3)S(=O)(=O)N; COc1ccc2C(=CC
    (=O)Oc2c1)CC(=O)Nc3ccc(cc3)[S](N)(=O)=O    		 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide
    41348
    SU1
    CHEMBL89363
    DB08577
    ZINC000003815485    		 2 C17 H16 N2 O3 InChI=1S/C17H16N2O3/c1-10
    -9-18-15(11(10)6-7-16(20)
    21)8-13-12-4-2-3-5-14(12)
    19-17(13)22/h2-5,8-9,18H,
    6-7H2,1H3,(H,19,22)(H,20,
    21)/b13-8-;
    JNDVEAXZWJIOKB-JYRVWZFOSA-N    		 Cc1c[nH]c(c1CCC(=O)O)\C=C/2\c3ccccc3NC2=
    O; O=C(O)CCc1c(cnc1/C=C3/c2ccccc2NC3=O)C
    ; Cc1c[nH]c(c1CCC(=O)O)C=C2c3ccccc3NC2=O
    ; Cc1c[nH]c(C=C2C(=O)Nc3ccccc23)c1CCC(O)
    =O; Cc1c[nH]c(\C=C2/C(=O)Nc3ccccc23)c1CC
    C(O)=O    		 3-[(3-(2-CARBOXYETHYL)-4-METHYLPYRROL-2-YL)METHYLENE]-2-INDOLINONE;
    SU5402
    41349
    SU2    		 2 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c24-1
    4-22-9-11-23(12-10-22)16-
    7-5-15(6-8-16)13-18-17-3-
    1-2-4-19(17)21-20(18)25/h
    1-8,14,18H,9-13H2,(H,21,2
    5);
    AZGZGRJOCKSSHA-UHFFFAOYSA-N    		 c1ccc2c(c1)C(C(=O)N2)Cc3ccc(cc3)N4CCN(CC
    4)C=O; O=C2Nc1ccccc1C2Cc3ccc(cc3)N4CCN(C
    =O)CC4; O=CN1CCN(CC1)c2ccc(C[CH]3C(=O)Nc
    4ccccc34)cc2; O=CN1CCN(CC1)c2ccc(C[C@H]3
    C(=O)Nc4ccccc34)cc2    		 3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYLIDENYL]-2-INDOLINONE;
    SU4984
    41350
    SU3
    CHEMBL4525964
    DB11929
    ZINC000095627836    		 6 C38 H55 N5 O9 S InChI=1S/C38H55N5O9S/c1-7
    -25-18-38(25,33(46)41-53(
    49,50)27-14-15-27)40-31(4
    4)29-17-26-20-43(29)32(45
    )30(36(2,3)4)39-34(47)51-
    22-37(5,6)16-9-8-11-23-12
    -10-13-24-19-42(21-28(23)
    24)35(48)52-26/h10,12-13,
    25-27,29-30H,7-9,11,14-22
    H2,1-6H3,(H,39,47)(H,40,4
    4)(H,41,46)/t25-,26-,29+,
    30-,38-/m1/s1;
    KUQWGLQLLVFLSM-ONAXAZCASA-N    		 CC[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C2CC2)NC
    (=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)
    OCC(CCCCc5cccc6c5CN(C6)C(=O)O4)(C)C)C(C)
    (C)C; CC[CH]1C[C]1(NC(=O)[CH]2C[CH]3C[N]
    2C(=O)[CH](NC(=O)OCC(C)(C)CCCCc4cccc5C[N
    ](Cc45)C(=O)O3)C(C)(C)C)C(=O)N[S](=O)(=O
    )C6CC6; O=S(=O)(NC(=O)C5(NC(=O)C2N3C(=O)
    C(NC(=O)OCC(C)(C)CCCCc1cccc4c1CN(C(=O)OC
    (C2)C3)C4)C(C)(C)C)CC5CC)C6CC6; CCC1CC1(
    C(=O)NS(=O)(=O)C2CC2)NC(=O)C3CC4CN3C(=O)
    C(NC(=O)OCC(CCCCc5cccc6c5CN(C6)C(=O)O4)(
    C)C)C(C)(C)C; CC[C@@H]1C[C@]1(NC(=O)[C@@
    H]2C[C@@H]3C[N@@]2C(=O)[C@@H](NC(=O)OCC(
    C)(C)CCCCc4cccc5C[N@@](Cc45)C(=O)O3)C(C)
    (C)C)C(=O)N[S](=O)(=O)C6CC6    		 (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide;
    vaniprevir;
    MK-7009
    41351
    SU4
    CHEMBL1836907
    ZINC000072126103    		 2 C18 H21 N O4 S InChI=1S/C18H21NO4S/c1-18
    (21,14-5-3-2-4-6-14)13-19
    (15-7-8-15)24(22,23)17-11
    -9-16(20)10-12-17/h2-6,9-
    12,15,20-21H,7-8,13H2,1H3
    /t18-/m0/s1;
    GYHSDCAQMDKVKI-SFHVURJKSA-N    		 C[C@](CN(C1CC1)S(=O)(=O)c2ccc(cc2)O)(c3c
    cccc3)O; CC(CN(C1CC1)S(=O)(=O)c2ccc(cc2)
    O)(c3ccccc3)O; C[C](O)(CN(C1CC1)[S](=O)(
    =O)c2ccc(O)cc2)c3ccccc3; C[C@](O)(CN(C1C
    C1)[S](=O)(=O)c2ccc(O)cc2)c3ccccc3; O=S(
    =O)(N(CC(O)(c1ccccc1)C)C2CC2)c3ccc(O)cc3    		 N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-propyl]benzenesulfonamide;
    HYDROXYBENZENESULFONAMIDE
    41352
    SU5
    CHEMBL1550931
    ZINC000000387465    		 2 C14 H10 N2 O InChI=1S/C14H10N2O/c17-14
    (11-5-3-7-15-9-11)13-8-10
    -4-1-2-6-12(10)16-13/h1-9
    ,16H;
    ZCHZHQMOGWAOGA-UHFFFAOYSA-N    		 c1ccc2c(c1)cc([nH]2)C(=O)c3cccnc3; O=C(c
    1[nH]c2ccccc2c1)c3cccnc3    		 1~{H}-indol-2-yl(pyridin-3-yl)methanone
    41353
    SU6
    CHEMBL274654
    DB12072
    ZINC000003834032    		 2 C18 H18 N2 O3 InChI=1S/C18H18N2O3/c1-10
    -12(7-8-17(21)22)11(2)19-
    16(10)9-14-13-5-3-4-6-15(
    13)20-18(14)23/h3-6,9,19H
    ,7-8H2,1-2H3,(H,20,23)(H,
    21,22)/b14-9-;
    NHFDRBXTEDBWCZ-ZROIWOOFSA-N    		 Cc1c(c([nH]c1/C=C\2/c3ccccc3NC2=O)C)CCC(
    =O)O; O=C(O)CCc1c(c(nc1C)/C=C3/c2ccccc2N
    C3=O)C; Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C
    )c1CCC(O)=O; Cc1[nH]c(\C=C2/C(=O)Nc3cccc
    c23)c(C)c1CCC(O)=O; Cc1c(c([nH]c1C=C2c3c
    cccc3NC2=O)C)CCC(=O)O    		 3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid;
    SU6668
    41354
    SU7
    ZINC000001471450    		 2 C15 H18 N2 O InChI=1S/C15H18N2O/c16-9-
    6-15(18)17-10-7-14(8-11-1
    7)12-13-4-2-1-3-5-13/h1-5
    ,14H,6-8,10-12H2;
    ZCRMYTZFCMQXHR-UHFFFAOYSA-N    		 c1ccc(cc1)CC2CCN(CC2)C(=O)CC#N; O=C(CC#N
    )N1CCC(CC1)Cc2ccccc2    		 3-oxidanylidene-3-[4-(phenylmethyl)piperidin-1-yl]propanenitrile
    41355
    SU8
    ZINC000003198940    		 1 C8 H14 O4 InChI=1S/C8H14O4/c1-2-3-4
    -6(8(11)12)5-7(9)10/h6H,2
    -5H2,1H3,(H,9,10)(H,11,12
    )/t6-/m1/s1;
    WOPLHDNLGYOSPG-ZCFIWIBFSA-N    		 CCCCC(CC(=O)O)C(=O)O; CCCC[C@H](CC(O)=O)
    C(O)=O; O=C(O)C(CC(=O)O)CCCC; CCCC[CH](C
    C(O)=O)C(O)=O; CCCC[C@H](CC(=O)O)C(=O)O    		 (2R)-2-butylbutanedioic acid;
    (2R)-2-butylsuccinic acid
    41356
    SU9
    CHEMBL258805
    DB03428
    ZINC000014806879    		 6 C13 H11 N3 O2 InChI=1S/C13H11N3O2/c1-18
    -9-2-3-12-10(5-9)11(13(17
    )16-12)4-8-6-14-7-15-8/h2
    -7H,1H3,(H,14,15)(H,16,17
    )/b11-4-;
    QNUKRWAIZMBVCU-WCIBSUBMSA-N    		 COc1ccc2NC(=O)\C(=C/c3[nH]cnc3)c2c1; COc
    1ccc2c(c1)C(=Cc3cnc[nH]3)C(=O)N2; COc1cc
    c2NC(=O)C(=Cc3[nH]cnc3)c2c1; O=C/1Nc3ccc
    (OC)cc3C\1=C/c2cncn2; COc1ccc2c(c1)/C(=C
    /c3cnc[nH]3)/C(=O)N2    		 (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE;
    SU9516
    41357
    SUA
    DB03333
    ZINC000038377569    		 2 C13 H14 N2 O3 S3 InChI=1S/C13H14N2O3S3/c14
    -21(16,17)12-3-1-11(2-4-1
    2)15-13(19)18-7-5-10-6-8-
    20-9-10/h1-4,6,8-9H,5,7H2
    ,(H,15,19)(H2,14,16,17);
    NXMUSVRWCFYOTJ-UHFFFAOYSA-N    		 c1cc(ccc1NC(=S)OCCc2ccsc2)S(=O)(=O)N; O=
    S(=O)(N)c1ccc(cc1)NC(=S)OCCc2ccsc2; N[S]
    (=O)(=O)c1ccc(NC(=S)OCCc2cscc2)cc1    		 (4-SULFAMOYL-PHENYL)-THIOCARBAMIC ACID O-(2-THIOPHEN-3-YL-ETHYL) ESTER;
    Carbonic Anhydrase II inhibitor 16923
    41358
    SUB
    DB01712
    ZINC000012501024    		 1 C23 H28 N2 O5 S2 InChI=1S/C23H28N2O5S2/c1-
    3-30-23(27)20(15-18-7-5-4
    -6-8-18)24-22(26)21-16-31
    -14-13-25(21)32(28,29)19-
    11-9-17(2)10-12-19/h4-12,
    20-21H,3,13-16H2,1-2H3,(H
    ,24,26)/t20-,21-/m0/s1;
    NDDSSAGSYFVBTG-SFTDATJTSA-N    		 CCOC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CSCCN2
    [S](=O)(=O)c3ccc(C)cc3; CCOC(=O)[C@H](Cc
    1ccccc1)NC(=O)[C@@H]2CSCCN2[S](=O)(=O)c3
    ccc(C)cc3; CCOC(=O)C(Cc1ccccc1)NC(=O)[C@
    @H]2CSCC[N@]2S(=O)(=O)c3ccc(cc3)C; O=S(=
    O)(N2C(C(=O)NC(C(=O)OCC)Cc1ccccc1)CSCC2)
    c3ccc(cc3)C; CCOC(=O)C(Cc1ccccc1)NC(=O)C
    2CSCCN2S(=O)(=O)c3ccc(cc3)C    		 3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER;
    (3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC ACID-L-PHENYLALANINE ETHYL ESTER
    41359
    SUC
    CHEMBL253582
    DB02772    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    4-6(16)8(18)9(19)11(21-4)
    23-12(3-15)10(20)7(17)5(2
    -14)22-12/h4-11,13-20H,1-
    3H2/t4-,5-,6-,7-,8+,9-,10
    +,11-,12+/m1/s1;
    CZMRCDWAGMRECN-UGDNZRGBSA-N    		 OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O)[C
    H]2O)[CH](O)[CH](O)[CH]1O; C(C1C(C(C(C(O
    1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O; C([C@@
    H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C
    @H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O; O
    C[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H]
    (O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; O
    1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)CO    		 SUCROSE
    41360
    SUD
    DB01859
    ZINC000008419062    		 1 C14 H26 N3 O17 P3 InChI=1S/C14H26N3O17P3/c1
    -14(6-18,33-35(23,24)25)8
    (19)5-31-37(28,29)34-36(2
    6,27)30-4-7-10(20)11(21)1
    2(32-7)17-3-2-9(15)16-13(
    17)22/h2-3,7-8,10-12,18-2
    1H,4-6H2,1H3,(H,26,27)(H,
    28,29)(H2,15,16,22)(H2,23
    ,24,25)/t7-,8-,10-,11-,12
    -,14+/m1/s1;
    HTJXTKBIUVFUAR-XHIBXCGHSA-N    		 C[C@](CO)([C@@H](CO[P@](=O)(O)O[P@](=O)(
    O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(
    =NC2=O)N)O)O)O)OP(=O)(O)O; C[C](CO)(O[P]
    (O)(O)=O)[CH](O)CO[P](O)(=O)O[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)
    N; CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C
    (O1)N2C=CC(=NC2=O)N)O)O)O)OP(=O)(O)O; C[
    C@@](CO)(O[P](O)(O)=O)[C@H](O)CO[P@@](O)
    (=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)
    [C@@H]1O)N2C=CC(=NC2=O)N; O=P(O)(O)OC(C)
    (CO)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O
    )N=C(N)C=C1)C(O)C2O    		 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE
    41361
    SUE
    CHEMBL2063090
    DB11575
    ZINC000095551509    		 20 C38 H50 N6 O9 S InChI=1S/C38H50N6O9S/c1-6
    -22-19-38(22,35(47)43-54(
    49,50)25-13-14-25)42-32(4
    5)29-18-24-20-44(29)34(46
    )31(37(2,3)4)41-36(48)53-
    30-16-21(30)10-8-7-9-11-2
    7-33(52-24)40-28-17-23(51
    -5)12-15-26(28)39-27/h6,1
    2,15,17,21-22,24-25,29-31
    H,1,7-11,13-14,16,18-20H2
    ,2-5H3,(H,41,48)(H,42,45)
    (H,43,47)/t21-,22-,24-,29
    +,30-,31-,38-/m1/s1;
    OBMNJSNZOWALQB-NCQNOWPTSA-N    		 CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O
    )N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4
    )Oc5c(nc6ccc(cc6n5)OC)CCCCC[C@@H]7C[C@H]
    7OC(=O)N1; COc1ccc2nc3CCCCC[CH]4C[CH]4OC
    (=O)N[CH](C(=O)[N]5C[CH](C[CH]5C(=O)N[C]
    6(C[CH]6C=C)C(=O)N[S](=O)(=O)C7CC7)Oc3nc
    2c1)C(C)(C)C; O=S(=O)(NC(=O)C6(NC(=O)C1N
    2C(=O)C(NC(=O)OC5C(CCCCCc3nc4c(nc3OC(C1)
    C2)cc(OC)cc4)C5)C(C)(C)C)CC6/C=C)C7CC7;
    CC(C)(C)C1C(=O)N2CC(CC2C(=O)NC3(CC3C=C)C
    (=O)NS(=O)(=O)C4CC4)Oc5c(nc6ccc(cc6n5)OC
    )CCCCCC7CC7OC(=O)N1; COc1ccc2nc3CCCCC[C@
    @H]4C[C@H]4OC(=O)N[C@H](C(=O)[N@]5C[C@@H
    ](C[C@H]5C(=O)N[C@@]6(C[C@H]6C=C)C(=O)N[
    S](=O)(=O)C7CC7)Oc3nc2c1)C(C)(C)C    		 (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide;
    Grazoprevir, MK-5172
    41362
    SUF    		 3 C4 H14 O7 P2 S InChI=1S/C4H14O7P2S/c1-14
    (2)3-4(5,12(6,7)8)13(9,10
    )11/h5,14H,3H2,1-2H3,(H2,
    6,7,8)(H2,9,10,11);
    QRMZYUMGWARYEI-UHFFFAOYSA-N    		 CS(C)CC(O)(P(=O)(O)O)P(=O)(O)O; C[SH](C)
    CC(O)([P](O)(O)=O)[P](O)(O)=O; O=P(O)(O)
    C(O)(P(=O)(O)O)CS(C)C    		 [2-(DIMETHYL-LAMBDA~4~-SULFANYL)-1-HYDROXYETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
    41363
    SUG
    DB02501
    ZINC000001529628    		 5 C10 H18 N4 O5 InChI=1S/C10H18N4O5/c11-1
    0(12)13-5-1-2-6(9(18)19)1
    4-7(15)3-4-8(16)17/h6H,1-
    5H2,(H,14,15)(H,16,17)(H,
    18,19)(H4,11,12,13)/t6-/m
    0/s1;
    UMOXFSXIFQOWTD-LURJTMIESA-N    		 NC(=N)NCCC[CH](NC(=O)CCC(O)=O)C(O)=O; C(
    C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CNC(=N)N;
    C(CC(C(=O)O)NC(=O)CCC(=O)O)CNC(=N)N; NC(
    =N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O; O=C(
    NC(C(=O)O)CCCNC(=[N@H])N)CCC(=O)O    		 N~2~-(3-CARBOXYPROPANOYL)-L-ARGININE;
    N~2~-SUCCINYLARGININE
    41364
    SUH
    ZINC000000391199    		 1 C5 H8 O4 InChI=1S/C5H8O4/c1-3(5(8)
    9)2-4(6)7/h3H,2H2,1H3,(H,
    6,7)(H,8,9)/t3-/m0/s1;
    WXUAQHNMJWJLTG-VKHMYHEASA-N    		 CC(CC(=O)O)C(=O)O; C[C@@H](CC(=O)O)C(=O)
    O; C[CH](CC(O)=O)C(O)=O; O=C(O)CC(C(=O)O
    )C; C[C@@H](CC(O)=O)C(O)=O    		 (2S)-2-methylbutanedioic acid
    41365
    SUI
    ZINC000033478574    		 0 C6 H8 N2 O4 InChI=1S/C6H8N2O4/c7-3-1-
    4(9)8(6(3)12)2-5(10)11/h3
    H,1-2,7H2,(H,10,11)/t3-/m
    0/s1;
    DXYLVSIXCGPUHP-VKHMYHEASA-N    		 O=C1N(C(=O)CC1N)CC(=O)O; N[C@H]1CC(=O)N(
    CC(O)=O)C1=O; C1[C@@H](C(=O)N(C1=O)CC(=O
    )O)N; N[CH]1CC(=O)N(CC(O)=O)C1=O; C1C(C(
    =O)N(C1=O)CC(=O)O)N    		 (3-AMINO-2,5-DIOXO-1-PYRROLIDINYL)ACETIC ACID
    41366
    SUJ
    ZINC000058649763    		 0 C9 H16 N2 O5 InChI=1S/C9H16N2O5/c1-4(1
    2)7(9(15)16)11-6(13)3-2-5
    (10)8(11)14/h4-7,12-13H,2
    -3,10H2,1H3,(H,15,16)/t4-
    ,5+,6-,7+/m1/s1;
    ODVCESWVBOFPFP-UCROKIRRSA-N    		 C[C@H]([C@@H](C(=O)O)N1[C@@H](CC[C@@H](C
    1=O)N)O)O; C[C@@H](O)[C@H](N1[C@H](O)CC[
    C@H](N)C1=O)C(O)=O; CC(C(C(=O)O)N1C(CCC(
    C1=O)N)O)O; C[CH](O)[CH](N1[CH](O)CC[CH]
    (N)C1=O)C(O)=O; O=C(O)C(N1C(=O)C(N)CCC1O
    )C(O)C    		 (2R,3R)-2-[(3S,6R)-3-AMINO-6-HYDROXY-2-OXOPIPERIDINYL]-3-HYDROXYBUTANOIC ACID
    41367
    SUL
    DB14546    		 0 O4 S InChI=1/H2O4S/c1-5(2,3)4/
    h(H2,1,2,3,4)/p-2/fO4S/q-
    2;
    QAOWNCQODCNURD-RUKIOYKXCY    		 [O-]S(=O)(=O)[O-]; [O-][S]([O-])(=O)=O;
    [O-]S([O-])(=O)=O    		 SULFATE ANION
    41368
    SUN
    ZINC000058649765    		 0 C7 H17 N2 O5 P InChI=1S/C7H17N2O5P/c1-4-
    13-15(12,9(2)3)14-5-6(8)7
    (10)11/h6H,4-5,8H2,1-3H3,
    (H,10,11)/t6-,15+/m0/s1;
    RIJCTVRGPFRGFH-WDDATRMLSA-N    		 CCOP(=O)(N(C)C)OCC(C(=O)O)N; CCO[P@](=O)
    (N(C)C)OC[C@@H](C(=O)O)N; CCO[P](=O)(OC[
    CH](N)C(O)=O)N(C)C; CCO[P@@](=O)(OC[C@H]
    (N)C(O)=O)N(C)C; O=P(OCC)(OCC(N)C(=O)O)N
    (C)C    		 O-[(R)-(DIMETHYLAMINO)(ETHOXY)PHOSPHORYL]-L-SERINE;
    TABUN CONJUGATED SERINE
    41369
    SUO
    DB03582    		 10 C9 H16 N2 O5 InChI=1S/C9H16N2O5/c10-5-
    1-2-6(9(15)16)11-7(12)3-4
    -8(13)14/h6H,1-5,10H2,(H,
    11,12)(H,13,14)(H,15,16)/
    t6-/m0/s1;
    VWXQFHJBQHTHMK-LURJTMIESA-N    		 NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O; C(CC(C(
    =O)O)NC(=O)CCC(=O)O)CN; NCCC[CH](NC(=O)C
    CC(O)=O)C(O)=O; O=C(NC(C(=O)O)CCCN)CCC(=
    O)O; C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CN    		 N~2~-(3-CARBOXYPROPANOYL)-L-ORNITHINE;
    N~2~-SUCCINYLORNITHINE
    41370
    SUP    		 0 C12 H23 O14 P InChI=1S/C12H23O14P/c13-1
    -4-6(15)8(17)9(18)11(24-4
    )26-12(3-14)10(19)7(16)5(
    25-12)2-23-27(20,21)22/h4
    -11,13-19H,1-3H2,(H2,20,2
    1,22)/t4-,5-,6-,7-,8+,9-,
    10+,11-,12+/m1/s1;
    PJTTXANTBQDXME-UGDNZRGBSA-N    		 OC[CH]1O[CH](O[C]2(CO)O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O; O=
    P(O)(O)OCC2OC(OC1OC(CO)C(O)C(O)C1O)(C(O)
    C2O)CO; C(C1C(C(C(C(O1)OC2(C(C(C(O2)COP(
    =O)(O)O)O)O)CO)O)O)O)O; OC[C@H]1O[C@H](O
    [C@]2(CO)O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; C([C@
    @H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([
    C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)
    O)O)O)O    		 SUCROSE-6-PHOSHPATE
    41371
    SUQ
    CHEMBL5079298    		 1 C11 H7 Cl N4 O S InChI=1S/C11H7ClN4OS/c12-
    7-1-3-8(4-2-7)18-10-6-5-9
    -13-14-11(17)16(9)15-10/h
    1-6H,(H,14,17);
    YMDYCZLBRZYSTF-UHFFFAOYSA-N    		 Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1; c1cc(
    ccc1SC2=NN3C(=NNC3=O)C=C2)Cl    		 6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one;
    6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
    41372
    SUR
    CHEMBL384771
    ZINC000013517211    		 0 C9 H13 N2 O8 P S InChI=1S/C9H13N2O8PS/c12-
    5-1-2-11(9(21)10-5)8-7(14
    )6(13)4(19-8)3-18-20(15,1
    6)17/h1-2,4,6-8,13-14H,3H
    2,(H,10,12,21)(H2,15,16,1
    7)/t4-,6-,7-,8-/m1/s1;
    OEUXFECIJDETRF-XVFCMESISA-N    		 O=C1NC(=S)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O
    )N2C=CC(=O)NC2=S; C1=CN(C(=S)NC1=O)C2C(C
    (C(O2)COP(=O)(O)O)O)O; C1=CN(C(=S)NC1=O)
    [C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O
    )O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[
    P](O)(O)=O)N2C=CC(=O)NC2=S    		 1-(BETA-D-RIBOFURANOSYL)-2-THIO-URACIL-5'-PHOSPHATE
    41373
    SUS
    ZINC000098209427    		 12 C6 H13 N O14 S3 InChI=1S/C6H13NO14S3/c8-4
    -2(1-19-23(13,14)15)20-6(
    9)3(7-22(10,11)12)5(4)21-
    24(16,17)18/h2-9H,1H2,(H,
    10,11,12)(H,13,14,15)(H,1
    6,17,18)/t2-,3-,4-,5-,6+/
    m1/s1;
    VPSCBZXJXYLJOH-UKFBFLRUSA-N    		 C(C1C(C(C(C(O1)O)NS(=O)(=O)O)OS(=O)(=O)O
    )O)OS(=O)(=O)O; C([C@@H]1[C@H]([C@@H]([C
    @H]([C@H](O1)O)NS(=O)(=O)O)OS(=O)(=O)O)O
    )OS(=O)(=O)O; N(C1C(OC(C(C1OS(O)(=O)=O)O
    )COS(=O)(O)=O)O)S(=O)(O)=O; O[CH]1O[CH](
    CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O
    )[CH]1N[S](O)(=O)=O; O[C@H]1O[C@H](CO[S]
    (O)(=O)=O)[C@@H](O)[C@H](O[S](O)(=O)=O)[
    C@H]1N[S](O)(=O)=O    		 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose;
    3,6-di-O-sulfo-N-sulfo-alpha-D-glucosamine;
    2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucose;
    2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-D-glucose;
    2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-glucose
    41374
    SUT
    CHEMBL5076852    		 1 C12 H10 N4 O S InChI=1S/C12H10N4OS/c1-8-
    3-2-4-9(7-8)18-11-6-5-10-
    13-14-12(17)16(10)15-11/h
    2-7H,1H3,(H,14,17);
    VXFWYSKRDAZEEN-UHFFFAOYSA-N    		 Cc1cccc(c1)SC2=NN3C(=NNC3=O)C=C2; Cc1ccc
    c(SC2=NN3C(=O)NN=C3C=C2)c1    		 6-(m-tolylthio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one;
    6-(3-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
    41375
    SUU    		 1 C16 H13 N5 O InChI=1S/C16H13N5O/c17-8-
    12(15(18)22)7-10-2-1-3-11
    (6-10)14-13-4-5-19-16(13)
    21-9-20-14/h1-6,9,12H,7H2
    ,(H2,18,22)(H,19,20,21)/t
    12-/m0/s1;
    BYJKVECBNPFLPT-LBPRGKRZSA-N    		 c1cc(cc(c1)c2c3cc[nH]c3ncn2)CC(C#N)C(=O)
    N; NC(=O)C(C#N)Cc1cccc(c1)c1ncnc2[NH]ccc
    12; c1cc(cc(c1)c2c3cc[nH]c3ncn2)C[C@@H](
    C#N)C(=O)N; NC(=O)[CH](Cc1cccc(c1)c2ncnc
    3[nH]ccc23)C#N; NC(=O)[C@@H](Cc1cccc(c1)
    c2ncnc3[nH]ccc23)C#N    		 (E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form
    41376
    SUV
    CHEMBL1083659
    DB09034
    ZINC000049036447    		 6 C23 H23 Cl N6 O2 InChI=1S/C23H23ClN6O2/c1-
    15-3-5-20(30-25-8-9-26-30
    )18(13-15)22(31)29-12-11-
    28(10-7-16(29)2)23-27-19-
    14-17(24)4-6-21(19)32-23/
    h3-6,8-9,13-14,16H,7,10-1
    2H2,1-2H3/t16-/m1/s1;
    JYTNQNCOQXFQPK-MRXNPFEDSA-N    		 O=C(c2cc(ccc2n1nccn1)C)N5C(C)CCN(c3nc4cc
    (Cl)ccc4o3)CC5; C[C@@H]1CCN(CCN1C(=O)c2c
    c(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4; Cc1cc
    c(c(c1)C(=O)N2CCN(CCC2C)c3nc4cc(ccc4o3)C
    l)n5nccn5; Cc1ccc(c(c1)C(=O)N2CCN(CC[C@H
    ]2C)c3nc4cc(ccc4o3)Cl)n5nccn5; C[CH]1CCN
    (CCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl
    )cc5n4    		 [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone;
    suvorexant
    41377
    SUW
    ZINC000058661282    		 1 C23 H28 N2 O9 InChI=1S/C23H28N2O9/c1-12
    (26)25-18-16(27)10-23(33-
    2,22(31)32)34-20(18)19(29
    )17(28)11-24-21(30)15-8-7
    -13-5-3-4-6-14(13)9-15/h3
    -9,16-20,27-29H,10-11H2,1
    -2H3,(H,24,30)(H,25,26)(H
    ,31,32)/t16-,17+,18+,19+,
    20+,23+/m0/s1;
    NCJJDBXUFQPTHE-GCIBVHORSA-N    		 O=C(c2cc1ccccc1cc2)NCC(O)C(O)C3OC(OC)(C(
    =O)O)CC(O)C3NC(=O)C; CC(=O)N[C@@H]1[C@H]
    (C[C@@](O[C@H]1[C@@H]([C@@H](CNC(=O)c2cc
    c3ccccc3c2)O)O)(C(=O)O)OC)O; CO[C]1(C[CH
    ](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)C
    NC(=O)c2ccc3ccccc3c2)C(O)=O; CO[C@@]1(C[
    C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)
    [C@H](O)CNC(=O)c2ccc3ccccc3c2)C(O)=O; CC
    (=O)NC1C(CC(OC1C(C(CNC(=O)c2ccc3ccccc3c2
    )O)O)(C(=O)O)OC)O    		 ME-A-9-N-(NAPHTHYL-2-CARBONYL)-AMINO-9-DEOXY-NEU5AC
    41378
    SUX    		 1 C21 H23 N5 O InChI=1S/C21H23N5O/c1-3-8
    -14(9-4-1)18-15-10-5-2-6-
    11-16(15)22-20(17-12-7-13
    -27-17)19(18)21-23-25-26-
    24-21/h1,3-4,8-9,17H,2,5-
    7,10-13H2,(H,23,24,25,26)
    /t17-/m0/s1;
    SKRDIGRVKJJTFE-KRWDZBQOSA-N    		 c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)[C@@H]5C
    CCO5)CCCCC3; c1ccc(cc1)c2c3c(nc(c2c4[nH]
    nnn4)C5CCCO5)CCCCC3; C1CCc2nc([CH]3CCCO3
    )c(c4[nH]nnn4)c(c2CC1)c5ccccc5; C1CCc2nc
    ([C@@H]3CCCO3)c(c4[nH]nnn4)c(c2CC1)c5ccc
    cc5; C1CCCCc2c1nc(C1CCCO1)c(c1nnn[NH]1)c
    2c1ccccc1    		 (3P)-2-[(2S)-oxolan-2-yl]-4-phenyl-3-(1H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
    41379
    SUY
    ZINC000263620849    		 1 C17 H18 Cl N7 S InChI=1S/C17H18ClN7S/c1-2
    -11-13(18)12-15(22-11)23-
    17(26-8-3-20-7-21-4-8)24-
    16(12)25-5-9-10(6-25)14(9
    )19/h3-4,7,9-10,14H,2,5-6
    ,19H2,1H3,(H,22,23,24)/t9
    -,10+,14+;
    OOKWYXHTSPTWDS-MSRIBSCDSA-N    		 Clc3c2c(nc(Sc1cncnc1)nc2nc3CC)N5CC4C(N)C
    4C5; CCc1c(c2c([nH]1)nc(nc2N3C[C@@H]4[C@
    H](C3)C4N)Sc5cncnc5)Cl; CCc1c(c2c([nH]1)
    nc(nc2N3CC4C(C3)C4N)Sc5cncnc5)Cl; CCc1[n
    H]c2nc(Sc3cncnc3)nc(N4C[CH]5[CH](N)[CH]5
    C4)c2c1Cl; CCc1[nH]c2nc(Sc3cncnc3)nc(N4C
    [C@H]5[C@H](N)[C@H]5C4)c2c1Cl    		 (1R,5S,6s)-3-[5-chloro-6-ethyl-2-(pyrimidin-5-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
    41380
    SUZ
    CHEMBL4525719
    ZINC000004475353    		 13 C20 H17 F O3 S InChI=1S/C20H17FO3S/c1-12
    -17(9-13-3-6-15(7-4-13)25
    (2)24)16-8-5-14(21)10-19(
    16)18(12)11-20(22)23/h3-1
    0H,11H2,1-2H3,(H,22,23)/b
    17-9-/t25-/m1/s1;
    MLKXDPUZXIRXEP-LQVWSKNFSA-N    		 CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)[S@](=O)
    C)F)CC(=O)O; CC1=C(CC(O)=O)c2cc(F)ccc2\C
    1=C/c3ccc(cc3)[S@@](C)=O; CC1=C(CC(O)=O)
    c2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)=O; O=S(c
    1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)CC(=O)O
    )C; CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)S(=O)C)
    F)CC(=O)O    		 [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid;
    SULINDAC
    41381
    SV0    		 1 C27 H43 F O2 InChI=1S/C27H43FO2/c1-18-
    8-11-23(29)16-21(18)10-9-
    20-7-6-14-27(5)24(12-13-2
    5(20)27)19(2)15-22(28)17-
    26(3,4)30/h9-10,19,22-25,
    29-30H,1,6-8,11-17H2,2-5H
    3/b20-9+,21-10-/t19-,22-,
    23+,24-,25+,27-/m1/s1;
    GFRHQHOVEZIWBD-VCAQAZSGSA-N    		 C[C@H](C[C@H](CC(C)(C)O)F)[C@H]1CC[C@@H]
    \2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)
    C; C[C@H](C[C@@H](F)CC(C)(C)O)[C@H]1CC[C
    @H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)CCC/
    3=C; C[CH](C[CH](F)CC(C)(C)O)[CH]1CC[CH]
    2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C; CC(CC
    (CC(C)(C)O)F)C1CCC2C1(CCCC2=CC=C3CC(CCC3
    =C)O)C    		 (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},4~{R})-4-fluoranyl-6-methyl-6-oxidanyl-heptan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
    41382
    SV1
    ZINC000095920857    		 1 C17 H17 N O3 InChI=1S/C17H17NO3/c18-16
    -7-6-14(15(10-16)12-19)11
    -17(20)21-9-8-13-4-2-1-3-
    5-13/h1-7,10,12H,8-9,11,1
    8H2;
    VKURJRUODVXQJZ-UHFFFAOYSA-N    		 c1ccc(cc1)CCOC(=O)Cc2ccc(cc2C=O)N; O=C(O
    CCc1ccccc1)Cc2c(cc(N)cc2)C=O; Nc1ccc(CC(
    =O)OCCc2ccccc2)c(C=O)c1    		 2-phenylethyl 2-(4-azanyl-2-methanoyl-phenyl)ethanoate
    41383
    SV2
    CHEMBL2325752
    ZINC000095582145    		 6 C11 H19 N5 O9 P2 InChI=1S/C11H19N5O9P2/c12
    -11-14-9-8(10(17)15-11)13
    -4-16(9)1-7(2-24-5-26(18,
    19)20)3-25-6-27(21,22)23/
    h4,7H,1-3,5-6H2,(H2,18,19
    ,20)(H2,21,22,23)(H3,12,1
    4,15,17);
    VGXYLSOVNUSSKA-UHFFFAOYSA-N    		 c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)NC
    (=NC2=O)N; O=P(O)(O)COCC(COCP(=O)(O)O)Cn
    1c2NC(=NC(=O)c2nc1)N; NC1=NC(=O)c2ncn(CC
    (COC[P](O)(O)=O)COC[P](O)(O)=O)c2N1    		 [{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethylene)]bis(phosphonic acid)
    41384
    SV4
    ZINC000019015162    		 1 C11 H17 N3 InChI=1S/C11H17N3/c1-10-4
    -2-6-13-11(10)14-8-3-5-12
    -7-9-14/h2,4,6,12H,3,5,7-
    9H2,1H3;
    ATUSBQCZIPECGZ-UHFFFAOYSA-N    		 Cc1cccnc1N2CCCNCC2 1-(3-methylpyridin-2-yl)-1,4-diazepane
    41385
    SV5
    CHEMBL4796728
    ZINC000014986151    		 1 C14 H12 N2 O InChI=1S/C14H12N2O/c17-14
    -12-7-9-16(13(12)6-8-15-1
    4)10-11-4-2-1-3-5-11/h1-9
    H,10H2,(H,15,17);
    VFDCHRWQDACBOK-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2ccc3c2C=CNC3=O; O=C1NC=Cc2n
    (Cc3ccccc3)ccc12    		 1-(phenylmethyl)-5~{H}-pyrrolo[3,2-c]pyridin-4-one
    41386
    SV6
    ZINC000089364972    		 12 C36 H55 N7 O6 InChI=1S/C36H55N7O6/c1-5-
    10-25(29(44)34(48)39-23-1
    5-16-23)40-33(47)28-24-14
    -9-13-22(24)20-43(28)35(4
    9)30(36(2,3)4)42-32(46)27
    (21-11-7-6-8-12-21)41-31(
    45)26-19-37-17-18-38-26/h
    17-19,21-25,27-30,44H,5-1
    6,20H2,1-4H3,(H,39,48)(H,
    40,47)(H,41,45)(H,42,46)/
    t22-,24-,25-,27-,28-,29+,
    30+/m0/s1;
    FTZGWEAUHOMNIG-FJRGXGLZSA-N    		 CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1
    C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cnccn3)
    C4CCCCC4)C(C)(C)C)[C@@H](O)C(=O)NC5CC5;
    O=C(NC1CC1)C(O)C(NC(=O)C4N(C(=O)C(NC(=O)
    C(NC(=O)c2nccnc2)C3CCCCC3)C(C)(C)C)CC5CC
    CC45)CCC; CCC[C@@H]([C@H](C(=O)NC1CC1)O)
    NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H
    ](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)c5
    cnccn5; CCC[CH](NC(=O)[CH]1[CH]2CCC[CH]2
    CN1C(=O)[CH](NC(=O)[CH](NC(=O)c3cnccn3)C
    4CCCCC4)C(C)(C)C)[CH](O)C(=O)NC5CC5; CCC
    C(C(C(=O)NC1CC1)O)NC(=O)C2C3CCCC3CN2C(=O
    )C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)c5cnc
    cn5    		 (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide;
    TELAPREVIR, bound form
    41387
    SV7
    CHEMBL179801
    ZINC000001555311    		 8 C6 H7 O3 P InChI=1S/C6H7O3P/c7-10(8,
    9)6-4-2-1-3-5-6/h1-5H,(H2
    ,7,8,9);
    QLZHNIAADXEJJP-UHFFFAOYSA-N    		 O=P(O)(O)c1ccccc1; O[P](O)(=O)c1ccccc1;
    c1ccc(cc1)P(=O)(O)O    		 phenylphosphonic acid
    41388
    SV8
    CHEMBL4747073    		 1 C20 H16 N4 O InChI=1S/C20H16N4O/c25-20
    -18-17(11-24-20)16(10-21-
    18)14-7-15-13(8-22-19(15)
    23-9-14)6-12-4-2-1-3-5-12
    /h1-5,7-10,21H,6,11H2,(H,
    22,23)(H,24,25);
    QHODOVGQIJJDRT-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2c[nH]c3c2cc(cn3)c4c[nH]c5c4
    CNC5=O; O=C1NCc2c1[nH]cc2c3cnc4[nH]cc(Cc
    5ccccc5)c4c3    		 3-[3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one
    41389
    SV9    		 2 C48 H51 N9 O16 P2 InChI=1S/C48H51N9O16P2/c1
    -25-17-32-33(18-26(25)2)5
    7(37(60)16-13-27-11-14-29
    (15-12-27)31-10-6-9-30(19
    -31)28-7-4-3-5-8-28)39-45
    (53-48(65)54-46(39)64)55(
    32)20-34(58)40(61)35(59)2
    1-70-74(66,67)73-75(68,69
    )71-22-36-41(62)42(63)47(
    72-36)56-24-52-38-43(49)5
    0-23-51-44(38)56/h3-12,14
    -15,17-19,23-24,34-36,40-
    42,47,58-59,61-63H,13,16,
    20-22H2,1-2H3,(H,66,67)(H
    ,68,69)(H2,49,50,51)(H2,5
    3,54,64,65)/t34-,35+,36+,
    40-,41+,42+,47+/m0/s1;
    HCIJKGPDCNLZBW-KDSHSZFRSA-N    		 Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)
    O)O)O)NC(=O)NC3=O)C(=O)CCc7ccc(cc7)c8ccc
    c(c8)c9ccccc9; Cc1cc2N(C[C@H](O)[C@H](O)
    [C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O
    [C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)
    C6=C(N(C(=O)CCc7ccc(cc7)c8cccc(c8)c9cccc
    c9)c2cc1C)C(=O)NC(=O)N6; Cc1cc2N(C[CH](O
    )[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC
    [CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc4
    5)C6=C(N(C(=O)CCc7ccc(cc7)c8cccc(c8)c9cc
    ccc9)c2cc1C)C(=O)NC(=O)N6; Cc1cc2c(cc1C)
    N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O
    )OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4
    )n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(
    =O)CCc7ccc(cc7)c8cccc(c8)c9ccccc9    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[7,8-dimethyl-2,4-bis(oxidanylidene)-5-[3-[4-(3-phenylphenyl)phenyl]propanoyl]-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
    41390
    SVA
    DB04031    		 0 C3 H7 N O7 V InChI=1S/C3H6NO3.H2O.3O.V
    /c4-2(1-5)3(6)7;;;;;/h2H,
    1,4H2,(H,6,7);1H2;;;;/q-1
    ;;3*-1;+2/p-1/t2-;;;;;/m0
    ...../s1;
    SYKYEBJDHHGBFL-PUAMRSTPSA-M    		 N[C@@H](CO[V](O)([O-])([O-])[O-])C(O)=O;
    C([C@@H](C(=O)O)N)O[V](O)([O-])([O-])[O
    -]; N[CH](CO[V](O)([O-])([O-])[O-])C(O)=
    O; C(C(C(=O)O)N)O[V](O)([O-])([O-])[O-];
    [O-][V]([O-])([O-])(O)OCC(N)C(=O)O    		 SERINE VANADATE
    41391
    SVB
    CHEMBL4068716    		 1 C17 H17 Cl3 N4 O2 S2 InChI=1S/C17H17Cl3N4O2S2/
    c1-22-4-6-23(7-5-22)21-14
    (25)9-24-16(26)13(28-17(2
    4)27)8-10-11(18)2-3-12(19
    )15(10)20/h2-3,8H,4-7,9H2
    ,1H3,(H,21,25)/b13-8-;
    GTHJLNHVDYJCCB-JYRVWZFOSA-N    		 CN1CCN(CC1)NC(=O)CN2C(=S)S\C(=C/c3c(Cl)c
    cc(Cl)c3Cl)C2=O; CN1CCN(CC1)NC(=O)CN2C(=
    O)C(=Cc3c(ccc(c3Cl)Cl)Cl)SC2=S; O=C(NN1C
    CN(C)CC1)CN2C(=O)C(\SC2=S)=C\c3c(Cl)ccc(
    Cl)c3Cl; CN1CCN(CC1)NC(=O)CN2C(=O)/C(=C/
    c3c(ccc(c3Cl)Cl)Cl)/SC2=S; CN1CCN(CC1)NC
    (=O)CN2C(=S)SC(=Cc3c(Cl)ccc(Cl)c3Cl)C2=O    		 N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide
    41392
    SVD    		 1 C8 H16 N2 O2 InChI=1S/C8H16N2O2/c1-8(2
    ,3)6-5-7(11)9(4)10(6)12/h
    6,12H,5H2,1-4H3/t6-/m1/s1;
    WSOJYUWEGFKKBH-ZCFIWIBFSA-N    		 CC(C)(C)[C@H]1CC(=O)N(N1O)C; CC(C)(C)C1C
    C(=O)N(N1O)C; CN1N(O)[C@H](CC1=O)C(C)(C)
    C; CN1N(O)[CH](CC1=O)C(C)(C)C    		 (5~{R})-5-~{tert}-butyl-2-methyl-1-oxidanyl-pyrazolidin-3-one
    41393
    SVE
    CHEMBL1236095
    ZINC000058649424    		 3 C35 H39 F3 N8 O3 InChI=1S/C35H39F3N8O3/c1-
    5-20-8-7-9-21(6-2)28(20)4
    2-33(48)30-25-12-10-23-19
    -39-34(43-29(23)31(25)46(
    4)44-30)41-26-13-11-22(18
    -27(26)49-35(36,37)38)32(
    47)40-24-14-16-45(3)17-15
    -24/h7-9,11,13,18-19,24H,
    5-6,10,12,14-17H2,1-4H3,(
    H,40,47)(H,42,48)(H,39,41
    ,43);
    JFOAJUGFHDCBJJ-UHFFFAOYSA-N    		 CCc1cccc(c1NC(=O)c2c3c(n(n2)C)-c4c(cnc(n
    4)Nc5ccc(cc5OC(F)(F)F)C(=O)NC6CCN(CC6)C)
    CC3)CC; O=C(Nc1c(cccc1CC)CC)c4nn(c3c2nc(
    ncc2CCc34)Nc6ccc(C(=O)NC5CCN(C)CC5)cc6OC
    (F)(F)F)C; CCc1cccc(CC)c1NC(=O)c2nn(C)c3
    c2CCc4cnc(Nc5ccc(cc5OC(F)(F)F)C(=O)NC6CC
    N(C)CC6)nc34    		 N-(2,6-DIETHYLPHENYL)-1-METHYL-8-({4-[(1-METHYLPIPERIDIN-4-YL)CARBAMOYL]-2-(TRIFLUOROMETHOXY)PHENYL}AMINO)-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE
    41394
    SVF
    CHEMBL4212506    		 2 C14 H18 F N O InChI=1S/C14H18FNO/c1-11(
    17)16-8-6-13(7-9-16)10-12
    -2-4-14(15)5-3-12/h2-5,13
    H,6-10H2,1H3;
    OOMYIKQRRZLESA-UHFFFAOYSA-N    		 CC(=O)N1CCC(CC1)Cc2ccc(F)cc2; CC(=O)N1CC
    C(CC1)Cc2ccc(cc2)F    		 1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethanone
    41395
    SVG    		 1 C14 H13 Cl N2 InChI=1S/C14H13ClN2/c1-11
    (13-4-6-14(15)7-5-13)17-1
    0-12-3-2-8-16-9-12/h2-9H,
    10H2,1H3/b17-11+;
    ZIGCQVKVNGOYBI-GZTJUZNOSA-N    		 CC(=NCc1cccnc1)c2ccc(cc2)Cl; CC(=NCc1ccc
    nc1)c2ccc(Cl)cc2; C/C(=N\Cc1cccnc1)/c2cc
    c(cc2)Cl    		 (~{E})-1-(4-chlorophenyl)-~{N}-(pyridin-3-ylmethyl)ethanimine
    41396
    SVH
    CHEMBL4743552    		 1 C13 H9 F N4 O InChI=1S/C13H9FN4O/c14-6-
    1-7(9-5-17-18-11(9)2-6)8-
    3-15-12-10(8)4-16-13(12)1
    9/h1-3,5,15H,4H2,(H,16,19
    )(H,17,18);
    HAQWDJLVWPNOMF-UHFFFAOYSA-N    		 Fc1cc2[nH]ncc2c(c1)c3c[nH]c4C(=O)NCc34;
    c1c(cc2c(c1c3c[nH]c4c3CNC4=O)cn[nH]2)F    		 3-(6-fluoranyl-1~{H}-indazol-4-yl)-4,5-dihydro-1~{H}-pyrrolo[3,4-b]pyrrol-6-one
    41397
    SVI
    ZINC000001695126    		 1 C5 H4 N4 InChI=1S/C5H4N4/c1-2-9-4-
    7-8-5(9)3-6-1/h1-4H;
    NVSPJDGXKBDYIZ-UHFFFAOYSA-N    		 c1cncc2nncn12; c1cn2cnnc2cn1 (4S)-[1,2,4]triazolo[4,3-a]pyrazine
    41398
    SVJ
    CHEMBL3084978
    ZINC000100013524    		 1 C8 H16 N2 InChI=1S/C8H16N2/c1-10-7-
    2-3-8(10)5-6(9)4-7/h6-8H,
    2-5,9H2,1H3/t6-,7+,8-;
    HJGMRAKQWLKWMH-RNLVFQAGSA-N    		 CN1[C@@H]2CC[C@H]1CC(C2)N; CN1C2CCC1CC(C
    2)N; CN1[CH]2CC[CH]1C[CH](N)C2; CN1[C@H]
    2CC[C@@H]1C[C@H](N)C2    		 (1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
    41399
    SVK
    CHEMBL4744343
    ZINC000079025620    		 1 C14 H12 N2 InChI=1S/C14H12N2/c1-2-5-
    11(6-3-1)9-12-10-16-14-13
    (12)7-4-8-15-14/h1-8,10H,
    9H2,(H,15,16);
    GZMFYYLEABBTHR-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2c[nH]c3c2cccn3; C(c1ccccc1)
    c2c[nH]c3ncccc23    		 3-(phenylmethyl)-1~{H}-pyrrolo[2,3-b]pyridine
    41400
    SVL    		 1 C17 H25 Cl N2 O InChI=1S/C17H25ClN2O/c1-1
    3(2)9-17-12-19(14(3)21)7-
    8-20(17)11-15-5-4-6-16(18
    )10-15/h4-6,10,13,17H,7-9
    ,11-12H2,1-3H3/t17-/m1/s1;
    NQWZHKWPOKKPNU-QGZVFWFLSA-N    		 CC(C)C[C@@H]1CN(CCN1Cc2cccc(c2)Cl)C(=O)C
    ; CC(C)C[CH]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O
    ; CC(C)CC1CN(CCN1Cc2cccc(c2)Cl)C(=O)C; C
    C(C)C[C@@H]1CN(CCN1Cc2cccc(Cl)c2)C(C)=O;
    CC(C)CC1CN(CCN1Cc1cc(Cl)ccc1)C(C)=O    		 1-[(3R)-4-[(3-chlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]ethan-1-one
    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).