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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    30801 OAC
    DB01662    		 1 C10 H12 O3 InChI=1S/C10H12O3/c1-7(10
    (12)13)6-8-4-2-3-5-9(8)11
    /h2-5,7,11H,6H2,1H3,(H,12
    ,13)/t7-/m1/s1;
    HGNFDPZASRDVLL-SSDOTTSWSA-N    		 C[C@H](Cc1ccccc1O)C(O)=O; CC(Cc1ccccc1O)
    C(=O)O; O=C(O)C(Cc1ccccc1O)C; C[CH](Cc1c
    cccc1O)C(O)=O    		 TRANS-O-HYDROXY-ALPHA-METHYL CINNAMATE
    30802 OAD
    DB03478
    ZINC000058638658    		 9 C17 H25 N5 O15 P2 InChI=1S/C17H25N5O15P2/c1
    -6(23)34-13-11(25)8(36-17
    (13)27)3-33-39(30,31)37-3
    8(28,29)32-2-7-10(24)12(2
    6)16(35-7)22-5-21-9-14(18
    )19-4-20-15(9)22/h4-5,7-8
    ,10-13,16-17,24-27H,2-3H2
    ,1H3,(H,28,29)(H,30,31)(H
    2,18,19,20)/t7-,8-,10-,11
    -,12-,13-,16-,17+/m1/s1;
    BFNOPXRXIQJDHO-DLFWLGJNSA-N    		 CC(=O)OC1C(C(OC1O)COP(=O)(O)OP(=O)(O)OCC
    2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O; CC(=O)O[
    CH]1[CH](O)O[CH](CO[P](O)(=O)O[P](O)(=O)
    OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncn
    c34)[CH]1O; O=C(OC1C(O)C(OC1O)COP(=O)(O)
    OP(=O)(O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O
    )C; CC(=O)O[C@@H]1[C@@H]([C@H](O[C@@H]1O
    )CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@
    H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O;
    CC(=O)O[C@H]1[C@@H](O)O[C@H](CO[P](O)(=
    O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@
    H]2O)n3cnc4c(N)ncnc34)[C@H]1O    		 2'-O-ACETYL ADENOSINE-5-DIPHOSPHORIBOSE
    30803 OAE
    ZINC000034064296    		 10 C16 H21 N3 O5 S InChI=1S/C16H21N3O5S/c1-1
    6(2)11(15(23)24)19-13(25-
    16)10(14(21)22)18-12(20)9
    (17)8-6-4-3-5-7-8/h3-7,9-
    11,13,19H,17H2,1-2H3,(H,1
    8,20)(H,21,22)(H,23,24)/t
    9-,10+,11+,13+/m1/s1;
    KDAWOPKDXRJNHV-BLFANLJRSA-N    		 O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2
    ccccc2)N; CC1(C(NC(S1)C(C(=O)O)NC(=O)C(c
    2ccccc2)N)C(=O)O)C; CC1([C@@H](N[C@@H](S
    1)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)N)
    C(=O)O)C; CC1(C)S[CH](N[CH]1C(O)=O)[CH](
    NC(=O)[CH](N)c2ccccc2)C(O)=O; CC1(C)S[C@
    H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2c
    cccc2)C(O)=O    		 (2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
    30804 OAF 15 C4 H4 F2 O6 InChI=1S/C4H4F2O6/c5-3(6,
    1(7)8)4(11,12)2(9)10/h11-
    12H,(H,7,8)(H,9,10);
    PNUBNHHFDUCRFW-UHFFFAOYSA-N    		 FC(F)(C(=O)O)C(O)(O)C(=O)O; OC(=O)C(O)(O
    )C(F)(F)C(O)=O; C(=O)(C(C(C(=O)O)(F)F)(O
    )O)O    		 2,2-difluoro-3,3-dihydroxybutanedioic acid
    30805 OAG
    CHEMBL145979
    ZINC000005973982    		 3 C14 H12 Cl2 N6 InChI=1S/C14H12Cl2N6/c15-
    8-1-2-10(16)11(4-8)19-5-7
    -3-9-12(17)21-14(18)22-13
    (9)20-6-7/h1-4,6,19H,5H2,
    (H4,17,18,20,21,22);
    RSPDQFOJWPXTPN-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)NCc2cc3c(nc(nc3nc2)N)N)Cl;
    Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1    		 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine
    30806 OAH
    ZINC000013538980    		 1 C10 H14 N5 O6 P InChI=1S/C10H14N5O6P/c11-
    9-8-10(13-3-12-9)15(4-14-
    8)7-1-5(16)6(21-7)2-20-22
    (17,18)19/h3-7,16H,1-2H2,
    (H2,11,12,13)(H2,17,18,19
    )/t5-,6-,7+/m1/s1;
    KHWCHTKSEGGWEX-QYNIQEEDSA-N    		 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](
    O)(O)=O)O3; Nc1ncnc2n(cnc12)[C@@H]3C[C@@
    H](O)[C@@H](CO[P](O)(O)=O)O3; c1nc(c2c(n
    1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N; c1nc(
    c2c(n1)n(cn2)[C@@H]3C[C@H]([C@H](O3)COP(
    =O)(O)O)O)N; O=P(O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)CC3O    		 9-(2-deoxy-5-O-phosphono-alpha-D-threo-pentofuranosyl)-9H-purin-6-amine
    30807 OAI
    CHEMBL342478
    DB04001    		 1 C11 H8 N2 O5 InChI=1S/C11H8N2O5/c14-9(
    11(17)18)13-8-4-7-5(1-2-1
    2-7)3-6(8)10(15)16/h1-4,1
    2H,(H,13,14)(H,15,16)(H,1
    7,18);
    AHWMERGBWWROMM-UHFFFAOYSA-N    		 O=C(O)C(=O)Nc1c(cc2c(c1)ncc2)C(=O)O; c1c
    [nH]c2c1cc(c(c2)NC(=O)C(=O)O)C(=O)O; OC(
    =O)C(=O)Nc1cc2[nH]ccc2cc1C(O)=O    		 6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID
    30808 OAJ 3 C21 H20 N2 O5 InChI=1S/C21H20N2O5/c1-14
    -10-18(7-4-16(14)12-22)28
    -17-5-2-15(3-6-17)11-20(2
    4)23-8-9-27-13-19(23)21(2
    5)26/h2-7,10,19H,8-9,11,1
    3H2,1H3,(H,25,26)/t19-/m1
    /s1;
    AJUGJYIFDAVOIF-LJQANCHMSA-N    		 Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@@H]3C(O)=O)c
    c2)ccc1C#N; OC(C1COCCN1C(Cc2ccc(cc2)Oc3c
    c(C)c(cc3)C#N)=O)=O; Cc1cc(ccc1C#N)Oc2cc
    c(cc2)CC(=O)N3CCOC[C@@H]3C(=O)O; Cc1cc(O
    c2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#
    N; Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC
    C3C(=O)O    		 (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
    30809 OAK
    CHEMBL131967
    ZINC000003833812    		 1 C13 H17 N O6 InChI=1S/C13H17NO6/c15-6-
    8-9(16)10(17)11(18)13(20-
    8)14-12(19)7-4-2-1-3-5-7/
    h1-5,8-11,13,15-18H,6H2,(
    H,14,19)/t8-,9-,10+,11-,1
    3-/m1/s1;
    SPYSOSUFGSNSMY-BZNQNGANSA-N    		 O=C(NC1OC(C(O)C(O)C1O)CO)c2ccccc2; c1ccc
    (cc1)C(=O)NC2C(C(C(C(O2)CO)O)O)O; OC[CH]
    1O[CH](NC(=O)c2ccccc2)[CH](O)[CH](O)[CH]
    1O; c1ccc(cc1)C(=O)N[C@H]2[C@@H]([C@H]([
    C@@H]([C@H](O2)CO)O)O)O; OC[C@H]1O[C@@H]
    (NC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1
    O    		 N-(phenylcarbonyl)-beta-D-glucopyranosylamine;
    N-(phenylcarbonyl)-beta-D-glucosylamine;
    N-(phenylcarbonyl)-D-glucosylamine;
    N-(phenylcarbonyl)-glucosylamine
    30810 OAL
    DB03037
    ZINC000006251605    		 1 C16 H10 O6 InChI=1S/C16H10O6/c17-10-
    3-1-2-8-12(10)16(22)13-9(
    15(8)21)5-4-7(14(13)20)6-
    11(18)19/h1-5,17,20H,6H2,
    (H,18,19);
    IKFRFGXQHSBCQM-UHFFFAOYSA-N    		 O=C2c1cccc(O)c1C(=O)c3c2ccc(c3O)CC(=O)O;
    c1cc2c(c(c1)O)C(=O)c3c(ccc(c3O)CC(=O)O)
    C2=O; OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)
    c2c1O    		 (1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID;
    OXIDIZED ACETYL DITHRANOL
    30811 OAM
    ZINC000001384160    		 1 C13 H18 N8 InChI=1S/C13H18N8/c1-10-1
    7-18-13(11-8-16-19(2)12(1
    1)14)21(10)6-3-5-20-7-4-1
    5-9-20/h4,7-9H,3,5-6,14H2
    ,1-2H3;
    UZDLBPIOOFFHSD-UHFFFAOYSA-N    		 n3cc(c1nnc(n1CCCn2ccnc2)C)c(N)n3C; Cn1nc
    c(c1N)c2nnc(C)n2CCCn3ccnc3; Cc1nnc(n1CCC
    n2ccnc2)c3cnn(c3N)C    		 4-{4-[3-(1H-imidazol-1-yl)propyl]-5-methyl-4H-1,2,4-triazol-3-yl}-1-methyl-1H-pyrazol-5-amine
    30812 OAN
    CHEMBL404482
    ZINC000038599450    		 30 C15 H19 N3 O7 InChI=1S/C15H19N3O7/c1-8(
    20)16-11-13(22)12(21)10(7
    -19)24-14(11)18-25-15(23)
    17-9-5-3-2-4-6-9/h2-6,10-
    13,19,21-22H,7H2,1H3,(H,1
    6,20)(H,17,23)/b18-14-/t1
    0-,11-,12-,13-/m1/s1;
    PBLNJFVQMUMOJY-JXZOILRNSA-N    		 CC(=O)N[C@@H]\1[C@@H](O)[C@H](O)[C@@H](C
    O)OC\1=N\OC(=O)Nc2ccccc2; CC(=O)NC1C(C(C
    (OC1=NOC(=O)Nc2ccccc2)CO)O)O; CC(=O)N[C@
    @H]\1[C@H]([C@@H]([C@H](O/C1=N\OC(=O)Nc2
    ccccc2)CO)O)O; CC(=O)N[CH]1[CH](O)[CH](O
    )[CH](CO)OC1=NOC(=O)Nc2ccccc2; O=C(O\N=C
    1/OC(CO)C(O)C(O)C1NC(=O)C)Nc2ccccc2    		 O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE;
    PUGNAc
    30813 OAO 1 C18 H17 Cl N4 O3 InChI=1S/C18H17ClN4O3/c1-
    11-3-4-20-9-16(11)22-17(2
    4)7-13-5-14(19)8-15(6-13)
    25-10-18-21-12(2)23-26-18
    /h3-6,8-9H,7,10H2,1-2H3,(
    H,22,24);
    ISRHBBIYTNRSMM-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)OCc3nc(no3
    )C; Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C
    )c2)n1; Cc1nc(COc2cc(CC(=O)Nc3cnccc3C)cc
    (Cl)c2)on1    		 2-{3-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-N-(4-methylpyridin-3-yl)acetamide
    30814 OAP
    CHEMBL1234914    		 6 C31 H37 N O3 S InChI=1S/C31H37NO3S/c33-3
    0(16-10-2-1-5-11-25-12-6-
    3-7-13-25)32-28(19-22-31(
    34)35)24-36-29-20-17-27(1
    8-21-29)23-26-14-8-4-9-15
    -26/h3-4,6-9,12-15,17-18,
    20-21,28H,1-2,5,10-11,16,
    19,22-24H2,(H,32,33)(H,34
    ,35)/t28-/m0/s1;
    BLFSPSZATDQQMK-NDEPHWFRSA-N    		 c1ccc(cc1)CCCCCCC(=O)N[C@@H](CCC(=O)O)CS
    c2ccc(cc2)Cc3ccccc3; c1ccc(cc1)CCCCCCC(=
    O)NC(CCC(=O)O)CSc2ccc(cc2)Cc3ccccc3; OC(
    =O)CC[CH](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CC
    CCCCc3ccccc3; OC(=O)CC[C@@H](CSc1ccc(Cc2
    ccccc2)cc1)NC(=O)CCCCCCc3ccccc3; O=C(O)C
    CC(NC(=O)CCCCCCc1ccccc1)CSc2ccc(cc2)Cc3c
    cccc3    		 4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-5-[4-(PHENYLMETHYL)PHENYLTHIO]PENTANOIC ACID
    30815 OAQ
    ZINC000000896836    		 9 C14 H21 N3 O3 InChI=1S/C14H21N3O3/c1-9(
    2)15-7-12-4-3-10-5-11(8-1
    8)14(17(19)20)6-13(10)16-
    12/h5-6,9,12,15-16,18H,3-
    4,7-8H2,1-2H3/t12-/m0/s1;
    XCGYUJZMCCFSRP-LBPRGKRZSA-N    		 CC(C)NC[C@@H]1CCc2cc(c(cc2N1)[N+](=O)[O-
    ])CO; [O-][N+](=O)c1c(cc2c(c1)NC(CC2)CNC
    (C)C)CO; CC(C)NCC1CCc2cc(c(cc2N1)[N+](=O
    )[O-])CO; CC(C)NC[CH]1CCc2cc(CO)c(cc2N1)
    [N+]([O-])=O; CC(C)NC[C@@H]1CCc2cc(CO)c(
    cc2N1)[N+]([O-])=O    		 {(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol;
    Oxamniquine
    30816 OAR 0 C6 H16 N4 O InChI=1S/C6H16N4O/c7-5(4-
    11)2-1-3-10-6(8)9/h5,11H,
    1-4,7H2,(H4,8,9,10)/t5-/m
    0/s1;
    UFAABHKZLQFLSG-YFKPBYRVSA-N    		 C(CC(CO)N)CNC(=N)N; N[CH](CO)CCCNC(N)=N;
    [H]/N=C(/N)\NCCC[C@@H](CO)N; [N@H]=C(NC
    CCC(N)CO)N; N[C@H](CO)CCCNC(N)=N    		 N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINE
    30817 OAS
    CHEMBL1234916
    DB01837
    ZINC000000895446    		 10 C5 H9 N O4 InChI=1S/C5H9NO4/c1-3(7)1
    0-2-4(6)5(8)9/h4H,2,6H2,1
    H3,(H,8,9)/t4-/m0/s1;
    VZXPDPZARILFQX-BYPYZUCNSA-N    		 CC(=O)OC[C@@H](C(=O)O)N; CC(=O)OC[CH](N)
    C(O)=O; CC(=O)OC[C@H](N)C(O)=O; O=C(OCC(
    N)C(=O)O)C; CC(=O)OCC(C(=O)O)N    		 O-ACETYLSERINE
    30818 OAT 6 C25 H21 N O10 S2 InChI=1S/C25H21NO10S2/c27
    -20-8-3-16(11-23(20)30)26
    (38(35,36)19-7-10-22(29)2
    5(32)13-19)14-15-1-4-17(5
    -2-15)37(33,34)18-6-9-21(
    28)24(31)12-18/h1-13,27-3
    2H,14H2;
    IMBHNAVYXWHQLJ-UHFFFAOYSA-N    		 c1cc(ccc1CN(c2ccc(c(c2)O)O)S(=O)(=O)c3cc
    c(c(c3)O)O)S(=O)(=O)c4ccc(c(c4)O)O; Oc1c
    cc(cc1O)N(Cc2ccc(cc2)[S](=O)(=O)c3ccc(O)
    c(O)c3)[S](=O)(=O)c4ccc(O)c(O)c4; Oc1ccc
    (cc1O)S(=O)(=O)N(Cc1ccc(cc1)S(=O)(=O)c1c
    c(O)c(O)cc1)c1ccc(O)c(O)c1    		 N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide
    30819 OAU 4 C21 H24 N2 InChI=1S/C21H24N2/c1-6-21
    (4)12-11-15(14(2)3)19(20(
    21)22-5)17-13-23-18-10-8-
    7-9-16(17)18/h6-10,13,15,
    19-20,23H,1-2,11-12H2,3-4
    H3/t15-,19+,20-,21-/m1/s1;
    KGWATBYKCMCFLC-CGRMTHRGSA-N    		 CC(=C)[C@H]1CC[C@@]([C@@H]([C@@H]1c2c[nH
    ]c3c2cccc3)[N+]#[C-])(C)C=C; CC(=C)[C@H]
    1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c
    2c[nH]c3ccccc23; CC(=C)C1CCC(C(C1c2c[nH]
    c3c2cccc3)[N+]#[C-])(C)C=C; CC(=C)[CH]1C
    C[C](C)(C=C)[CH]([N+]#[C-])[CH]1c2c[nH]c
    3ccccc23    		 3-[(1~{S},2~{R},3~{S},6~{S})-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-yl-cyclohexyl]-1~{H}-indole;
    12-epi-hapalindole C isoniltrile;
    3-[(1R,2S,3R,6R)-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole
    30820 OAV
    CHEMBL4635874    		 2 C23 H24 N4 O2 InChI=1S/C23H24N4O2/c1-3-
    26(13-14-27-12-4-11-25-27
    )23(28)16-19-5-8-21(9-6-1
    9)29-22-10-7-20(17-24)18(
    2)15-22/h4-12,15H,3,13-14
    ,16H2,1-2H3;
    ABKHTUJKHPJZLS-UHFFFAOYSA-N    		 CCN(CCn1cccn1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C
    )c3)cc2; CCN(CCn1cccn1)C(=O)Cc2ccc(cc2)O
    c3ccc(c(c3)C)C#N; c3(cc(Oc2ccc(CC(N(CC)C
    Cn1cccn1)=O)cc2)ccc3C#N)C    		 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
    30821 OAW
    CHEMBL1234917
    ZINC000058638466    		 1 C13 H15 N7 O InChI=1S/C13H15N7O/c1-6(2
    )20-11-9(7(3)17-13(14)19-
    11)18-10(12(20)21)8-4-15-
    16-5-8/h4-6H,1-3H3,(H,15,
    16)(H2,14,17,19);
    YIFGKPFEGAUADP-UHFFFAOYSA-N    		 Cc1c2c(nc(n1)N)N(C(=O)C(=N2)c3c[nH]nc3)C
    (C)C; CC(C)N1C(=O)C(=Nc2c(C)nc(N)nc12)c3
    c[nH]nc3; O=C2C(=Nc1c(nc(nc1C)N)N2C(C)C)
    c3cnnc3    		 2-amino-4-methyl-8-(1-methylethyl)-6-(1H-pyrazol-4-yl)pteridin-7(8H)-one
    30822 OAX 2 C13 H15 Cl N2 O2 InChI=1S/C13H15ClN2O2/c14
    -12-5-3-11(4-6-12)13(18)1
    5-8-16(9-17)7-10-1-2-10/h
    3-6,9-10H,1-2,7-8H2,(H,15
    ,18);
    ZKBKHQJPIDEDKI-UHFFFAOYSA-N    		 Clc1ccc(cc1)C(=O)NCN(CC2CC2)C=O; c1cc(cc
    c1C(=O)NCN(CC2CC2)C=O)Cl    		 4-chloranyl-N-[[cyclopropylmethyl(methanoyl)amino]methyl]benzamide
    30823 OAY 1 C22 H24 N4 O4 InChI=1S/C22H24N4O4/c1-11
    -14(19(27)17-18(13-6-7-13
    )23-25(3)20(17)28)8-9-15-
    16(11)21(29)26(10-12-4-5-
    12)22(30)24(15)2/h8-9,12-
    13,23H,4-7,10H2,1-3H3;
    WZQUIHCGANDDPY-UHFFFAOYSA-N    		 CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(CC4C
    C4)C(=O)c3c2C)C5CC5; Cc1c(ccc2c1C(=O)N(C
    (=O)N2C)CC3CC3)C(=O)C4=C(NN(C4=O)C)C5CC5    		 3-(cyclopropylmethyl)-6-[(5-cyclopropyl-2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione
    30824 OAZ 1 C8 H7 N3 O2 InChI=1S/C8H7N3O3/c9-11-1
    0-7-4-2-1-3-6(7)5-14-8(12
    )13/h1-4H,5H2,(H,12,13);
    YHJYQHHCLBKKKY-UHFFFAOYSA-N    		 c1ccc(c(c1)COC(=O)O)N=[N+]=[N-]; OC(=O)O
    Cc1ccccc1N=[N+]=[N-]; C(=O)(O)OCc1c(cccc
    1)N=[N+]=[N-]    		 (2-azidophenyl)methyl hydrogen carbonate
    30825 OB0 8 C16 H19 N3 O6 S2 InChI=1S/C16H19N3O6S2/c17
    -12-1-3-13(4-2-12)26(22,2
    3)18-7-9-19(10-8-18)27(24
    ,25)14-5-6-15(20)16(21)11
    -14/h1-6,11,20-21H,7-10,1
    7H2;
    AWUAPCWPGNYJRR-UHFFFAOYSA-N    		 Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)[S](=O)(
    =O)c3ccc(O)c(O)c3; c1cc(ccc1N)S(=O)(=O)N
    2CCN(CC2)S(=O)(=O)c3ccc(c(c3)O)O; O=S(=O
    )(c1cc(O)c(O)cc1)N1CCN(CC1)S(=O)(=O)c1cc
    c(N)cc1    		 4-[4-(4-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
    30826 OB1
    ZINC000217097601    		 2 C24 H21 N O5 S InChI=1S/C24H21NO5S/c26-1
    8-10-6-15(7-11-18)22-20-1
    4-21(31(28,29)25-17-4-2-1
    -3-5-17)24(30-20)23(22)16
    -8-12-19(27)13-9-16/h1-13
    ,20-21,24-27H,14H2/t20-,2
    1+,24+/m0/s1;
    HRIRAPQMJVLREA-YZUZCNPQSA-N    		 Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)
    (=O)Nc4ccccc4)c5ccc(O)cc5; Oc1ccc(cc1)C2
    =C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Nc4cc
    ccc4)c5ccc(O)cc5; c1ccc(cc1)NS(=O)(=O)[C
    @@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c
    5ccc(cc5)O; c1c(O)ccc(c1)C3=C(c2ccc(O)cc
    2)C4OC3C(C4)S(Nc5ccccc5)(=O)=O; c1ccc(cc
    1)NS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c
    5ccc(cc5)O    		 (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    30827 OB2
    ZINC000584905636    		 2 C25 H23 N O5 S InChI=1S/C25H23NO5S/c1-26
    (18-5-3-2-4-6-18)32(29,30
    )22-15-21-23(16-7-11-19(2
    7)12-8-16)24(25(22)31-21)
    17-9-13-20(28)14-10-17/h2
    -14,21-22,25,27-28H,15H2,
    1H3/t21-,22+,25+/m0/s1;
    HSQGBJYGRBCENH-SGIRGMQISA-N    		 CN(c1ccccc1)S(=O)(=O)C2CC3C(=C(C2O3)c4cc
    c(cc4)O)c5ccc(cc5)O; CN(c1ccccc1)[S](=O)
    (=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)c
    c4)c5ccc(O)cc5; CN(c1ccccc1)[S](=O)(=O)[
    CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O
    )cc5; CN(c1ccccc1)S(=O)(=O)[C@@H]2C[C@H]
    3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O;
    c1c(ccc(c1)O)C2=C(C3C(CC2O3)S(=O)(N(c4c
    cccc4)C)=O)c5ccc(O)cc5    		 (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    30828 OB3
    ZINC000584905643    		 3 C25 H22 Cl N O5 S InChI=1S/C25H22ClNO5S/c1-
    27(20-5-3-2-4-19(20)26)33
    (30,31)22-14-21-23(15-6-1
    0-17(28)11-7-15)24(25(22)
    32-21)16-8-12-18(29)13-9-
    16/h2-13,21-22,25,28-29H,
    14H2,1H3/t21-,22+,25+/m0/
    s1;
    UOCUJSGNIGCJMB-SGIRGMQISA-N    		 c1cc(ccc1O)C2=C(C3CC(C2O3)S(=O)(N(C)c4c(
    Cl)cccc4)=O)c5ccc(cc5)O; CN(c1ccccc1Cl)S
    (=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4c
    cc(cc4)O)c5ccc(cc5)O; CN(c1ccccc1Cl)S(=O
    )(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc
    5)O; CN(c1ccccc1Cl)[S](=O)(=O)[C@@H]2C[C
    @@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
    ; CN(c1ccccc1Cl)[S](=O)(=O)[CH]2C[CH]3O[
    CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5    		 (1S,2R,4S)-N-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    30829 OB4
    ZINC000584905633    		 1 C27 H27 N O6 S InChI=1S/C27H27NO6S/c1-3-
    28(19-8-14-22(33-2)15-9-1
    9)35(31,32)24-16-23-25(17
    -4-10-20(29)11-5-17)26(27
    (24)34-23)18-6-12-21(30)1
    3-7-18/h4-15,23-24,27,29-
    30H,3,16H2,1-2H3/t23-,24+
    ,27+/m0/s1;
    DGXXRQNAGODTPD-CLCZQPDDSA-N    		 CCN(c1ccc(OC)cc1)[S](=O)(=O)[CH]2C[CH]3O
    [CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5; CCN(c
    1ccc(cc1)OC)S(=O)(=O)[C@@H]2C[C@H]3C(=C(
    [C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O; c1c(c
    cc(c1)C3=C(c2ccc(O)cc2)C4OC3C(C4)S(=O)(N
    (c5ccc(OC)cc5)CC)=O)O; CCN(c1ccc(cc1)OC)
    S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5cc
    c(cc5)O; CCN(c1ccc(OC)cc1)[S](=O)(=O)[C@
    @H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5cc
    c(O)cc5    		 (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    30830 OB5
    ZINC000205575595    		 1 C27 H27 N O6 S InChI=1S/C27H27NO6S/c1-3-
    28(19-8-14-22(33-2)15-9-1
    9)35(31,32)24-16-23-25(17
    -4-10-20(29)11-5-17)26(27
    (24)34-23)18-6-12-21(30)1
    3-7-18/h4-15,23-24,27,29-
    30H,3,16H2,1-2H3/t23-,24+
    ,27+/m1/s1;
    DGXXRQNAGODTPD-DXBVXKBHSA-N    		 CCN(c1ccc(OC)cc1)[S](=O)(=O)[CH]2C[CH]3O
    [CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5; CCN(c
    1ccc(cc1)OC)S(=O)(=O)[C@H]2C[C@@H]3C(=C(
    [C@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O; CCN(c1
    ccc(OC)cc1)[S](=O)(=O)[C@H]2C[C@H]3O[C@@
    H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5; c5c(ccc
    (C=1C3CC(C(C=1c2ccc(cc2)O)O3)S(=O)(N(c4c
    cc(cc4)OC)CC)=O)c5)O; CCN(c1ccc(cc1)OC)S
    (=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc
    (cc5)O    		 (1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    30831 OB6
    ZINC000584905640    		 1 C26 H24 Cl N O5 S InChI=1S/C26H24ClNO5S/c1-
    2-28(19-9-7-18(27)8-10-19
    )34(31,32)23-15-22-24(16-
    3-11-20(29)12-4-16)25(26(
    23)33-22)17-5-13-21(30)14
    -6-17/h3-14,22-23,26,29-3
    0H,2,15H2,1H3/t22-,23+,26
    +/m0/s1;
    NQOVQKVPQWLWNF-PPJWLVRDSA-N    		 CCN(c1ccc(cc1)Cl)S(=O)(=O)[C@@H]2C[C@H]3
    C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O;
    CCN(c1ccc(Cl)cc1)[S](=O)(=O)[CH]2C[CH]3O
    [CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5; c1(cc
    c(cc1)C=2C4CC(C(C=2c3ccc(cc3)O)O4)S(=O)(
    N(c5ccc(cc5)Cl)CC)=O)O; CCN(c1ccc(cc1)Cl
    )S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5c
    cc(cc5)O; CCN(c1ccc(Cl)cc1)[S](=O)(=O)[C
    @@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5c
    cc(O)cc5    		 (1S,2R,4S)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    30832 OB7
    ZINC000205575637    		 1 C26 H24 Cl N O5 S InChI=1S/C26H24ClNO5S/c1-
    2-28(19-9-7-18(27)8-10-19
    )34(31,32)23-15-22-24(16-
    3-11-20(29)12-4-16)25(26(
    23)33-22)17-5-13-21(30)14
    -6-17/h3-14,22-23,26,29-3
    0H,2,15H2,1H3/t22-,23+,26
    +/m1/s1;
    NQOVQKVPQWLWNF-UMFSSWHCSA-N    		 c1(O)ccc(cc1)C3=C(c2ccc(cc2)O)C4OC3C(C4)
    S(=O)(N(CC)c5ccc(cc5)Cl)=O; CCN(c1ccc(cc
    1)Cl)S(=O)(=O)[C@H]2C[C@@H]3C(=C([C@H]2O
    3)c4ccc(cc4)O)c5ccc(cc5)O; CCN(c1ccc(Cl)
    cc1)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4c
    cc(O)cc4)c5ccc(O)cc5; CCN(c1ccc(cc1)Cl)S
    (=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc
    (cc5)O; CCN(c1ccc(Cl)cc1)[S](=O)(=O)[C@H
    ]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(
    O)cc5    		 (1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    30833 OB8
    ZINC000584905641    		 2 C30 H27 N O5 S InChI=1S/C30H27NO5S/c1-2-
    31(23-12-7-19-5-3-4-6-22(
    19)17-23)37(34,35)27-18-2
    6-28(20-8-13-24(32)14-9-2
    0)29(30(27)36-26)21-10-15
    -25(33)16-11-21/h3-17,26-
    27,30,32-33H,2,18H2,1H3/t
    26-,27+,30+/m0/s1;
    NWFALEHEZQFOMU-PVTPYKNESA-N    		 CCN(c1ccc2ccccc2c1)S(=O)(=O)C3CC4C(=C(C3
    O4)c5ccc(cc5)O)c6ccc(cc6)O; CCN(c1ccc2cc
    ccc2c1)S(=O)(=O)[C@@H]3C[C@H]4C(=C([C@@H
    ]3O4)c5ccc(cc5)O)c6ccc(cc6)O; c1c(O)ccc(
    c1)C3=C(c2ccc(O)cc2)C4CC(C3O4)S(=O)(N(CC
    )c5ccc6c(c5)cccc6)=O; CCN(c1ccc2ccccc2c1
    )[S](=O)(=O)[CH]3C[CH]4O[CH]3C(=C4c5ccc(
    O)cc5)c6ccc(O)cc6; CCN(c1ccc2ccccc2c1)[S
    ](=O)(=O)[C@@H]3C[C@@H]4O[C@H]3C(=C4c5cc
    c(O)cc5)c6ccc(O)cc6    		 (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    30834 OB9
    ZINC000584905637    		 3 C26 H22 F3 N O5 S InChI=1S/C26H22F3NO5S/c27
    -26(28,29)15-30(18-4-2-1-
    3-5-18)36(33,34)22-14-21-
    23(16-6-10-19(31)11-7-16)
    24(25(22)35-21)17-8-12-20
    (32)13-9-17/h1-13,21-22,2
    5,31-32H,14-15H2/t21-,22+
    ,25+/m0/s1;
    IKDGMHLBCBZLCS-SGIRGMQISA-N    		 c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@@H]2C[
    C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc
    5)O; Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H
    ]3[S](=O)(=O)N(CC(F)(F)F)c4ccccc4)c5ccc(
    O)cc5; c1c(O)ccc(c1)C3=C(c2ccc(cc2)O)C4C
    C(C3O4)S(N(CC(F)(F)F)c5ccccc5)(=O)=O; c1
    ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C
    2O3)c4ccc(cc4)O)c5ccc(cc5)O; Oc1ccc(cc1)
    C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)
    (F)F)c4ccccc4)c5ccc(O)cc5    		 (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    30835 OBA
    CHEMBL139050
    DB02622
    ZINC000002007905    		 1 C9 H7 N O5 InChI=1S/C9H7NO5/c11-7(9(
    14)15)10-6-4-2-1-3-5(6)8(
    12)13/h1-4H,(H,10,11)(H,1
    2,13)(H,14,15);
    QBYNNSFEMMNINN-UHFFFAOYSA-N    		 O=C(Nc1ccccc1C(=O)O)C(=O)O; c1ccc(c(c1)C
    (=O)O)NC(=O)C(=O)O; OC(=O)C(=O)Nc1ccccc1
    C(O)=O    		 2-(OXALYL-AMINO)-BENZOIC ACID
    30836 OBB
    ZINC000584905646    		 2 C24 H19 Br O6 S InChI=1S/C24H19BrO6S/c25-
    16-2-1-3-19(12-16)31-32(2
    8,29)21-13-20-22(14-4-8-1
    7(26)9-5-14)23(24(21)30-2
    0)15-6-10-18(27)11-7-15/h
    1-12,20-21,24,26-27H,13H2
    /t20-,21+,24+/m0/s1;
    YUEGTSPCXKRDJQ-YZUZCNPQSA-N    		 c1cc(cc(c1)Br)OS(=O)(=O)C2CC3C(=C(C2O3)c
    4ccc(cc4)O)c5ccc(cc5)O; Oc1ccc(cc1)C2=C(
    [CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4cccc(Br)c
    4)c5ccc(O)cc5; c1(O)ccc(cc1)C3=C(c2ccc(O
    )cc2)C4OC3CC4S(=O)(Oc5cccc(c5)Br)=O; c1c
    c(cc(c1)Br)OS(=O)(=O)[C@@H]2C[C@H]3C(=C(
    [C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O; Oc1cc
    c(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(
    =O)Oc4cccc(Br)c4)c5ccc(O)cc5    		 3-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    30837 OBC
    ZINC000584905645    		 3 C24 H19 F O6 S InChI=1S/C24H19FO6S/c25-1
    8-3-1-2-4-19(18)31-32(28,
    29)21-13-20-22(14-5-9-16(
    26)10-6-14)23(24(21)30-20
    )15-7-11-17(27)12-8-15/h1
    -12,20-21,24,26-27H,13H2/
    t20-,21+,24+/m0/s1;
    XRYOAXYWMLONJO-YZUZCNPQSA-N    		 c1ccc(c(c1)OS(=O)(=O)C2CC3C(=C(C2O3)c4cc
    c(cc4)O)c5ccc(cc5)O)F; Oc1ccc(cc1)C2=C([
    CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccccc4F)c5
    ccc(O)cc5; O=S(=O)(Oc1ccccc1F)C2CC5OC2C(
    c3ccc(O)cc3)=C5c4ccc(O)cc4; c1ccc(c(c1)O
    S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4
    ccc(cc4)O)c5ccc(cc5)O)F; Oc1ccc(cc1)C2=C
    ([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4cccc
    c4F)c5ccc(O)cc5    		 2-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    30838 OBD
    ZINC000098209259    		 0 C25 H23 N5 O3 InChI=1S/C25H23N5O3/c1-17
    -6-9-20(10-7-17)25(32)26-
    15-22-16-30(29-27-22)23(1
    4-24(31)28-33)13-18-8-11-
    19-4-2-3-5-21(19)12-18/h2
    -12,16,23H,13-15H2,1H3,(H
    ,26,32)/t23-/m0/s1;
    BKDSTKVFPHOHHU-QHCPKHFHSA-N    		 O=C(N=O)CC(n1nnc(c1)CNC(=O)c2ccc(cc2)C)C
    c4cc3ccccc3cc4; Cc1ccc(cc1)C(=O)NCc2cn(n
    n2)[CH](CC(=O)N=O)Cc3ccc4ccccc4c3; Cc1cc
    c(cc1)C(=O)NCc2cn(nn2)[C@H](CC(=O)N=O)Cc
    3ccc4ccccc4c3; Cc1ccc(cc1)C(=O)NCc2cn(nn
    2)C(Cc3ccc4ccccc4c3)CC(=O)N=O; Cc1ccc(cc
    1)C(=O)NCc2cn(nn2)[C@@H](Cc3ccc4ccccc4c3
    )CC(=O)N=O    		 4-methyl-N-({1-[(2S)-1-(naphthalen-2-yl)-4-nitroso-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
    30839 OBE
    ZINC000006481301    		 2 C16 H19 N O5 InChI=1S/C16H19NO5/c1-17-
    10-5-6-12(17)14(15(19)20)
    13(8-10)22-16(21)9-3-2-4-
    11(18)7-9/h2-4,7,10,12-14
    ,18H,5-6,8H2,1H3,(H,19,20
    )/t10-,12+,13-,14+/m0/s1;
    XCJJCRPRQYXLRE-AHLTXXRQSA-N    		 C[N@H+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC
    (=O)c3cccc(c3)O)C(=O)[O-]; C[NH+]1[CH]2C
    C[CH]1[CH]([CH](C2)OC(=O)c3cccc(O)c3)C([
    O-])=O; C[NH+]1C2CCC1C(C(C2)OC(=O)c3cccc
    (c3)O)C(=O)[O-]; [O-]C(=O)C3C1[NH+](C)C(
    CC1)CC3OC(=O)c2cccc(O)c2; C[NH+]1[C@H]2C
    C[C@@H]1[C@H]([C@H](C2)OC(=O)c3cccc(O)c3
    )C([O-])=O    		 3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID;
    META-OXYBENZOYLECGONINE
    30840 OBF
    ZINC000037756049    		 0 C4 H7 F2 N O2 InChI=1S/C4H7F2NO2/c5-3(6
    )1-2(7)4(8)9/h2-3H,1,7H2,
    (H,8,9)/t2-/m0/s1;
    VIUCNIMDPZQXAD-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)C(F)F; FC(F)CC(N)C(=O)
    O; N[C@@H](CC(F)F)C(O)=O; C(C(C(=O)O)N)C
    (F)F; N[CH](CC(F)F)C(O)=O    		 (2S)-2-amino-4,4-difluorobutanoic acid
    30841 OBG
    CHEMBL407874
    DB11919
    ZINC000005425464    		 1 C12 H11 N5 O InChI=1S/C12H11N5O/c13-12
    -16-10-9(14-7-15-10)11(17
    -12)18-6-8-4-2-1-3-5-8/h1
    -5,7H,6H2,(H3,13,14,15,16
    ,17);
    KRWMERLEINMZFT-UHFFFAOYSA-N    		 Nc1nc2[nH]cnc2c(OCc3ccccc3)n1; c1ccc(cc1
    )COc2c3c([nH]cn3)nc(n2)N    		 6-(benzyloxy)-9H-purin-2-amine;
    o6-benzylguanine
    30842 OBH
    ZINC000263620265    		 4 C24 H22 O6 S InChI=1S/C24H22O6S/c25-17
    -10-6-15(7-11-17)22-20-14
    -21(31(27,28)30-19-4-2-1-
    3-5-19)24(29-20)23(22)16-
    8-12-18(26)13-9-16/h2-13,
    19-21,24-26H,1,14H2/t20-,
    21+,24+/m0/s1;
    BDNHEHZCMDJALX-YZUZCNPQSA-N    		 Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)
    (=O)OC4C=CCC=C4)c5ccc(O)cc5; c1cc(ccc1C2
    =C(C3C(CC2O3)S(=O)(=O)OC4C=CCC=C4)c5ccc(
    cc5)O)O; c1cc(ccc1C2=C([C@H]3[C@@H](C[C@
    @H]2O3)S(=O)(=O)OC4C=CCC=C4)c5ccc(cc5)O)
    O; c1cc(O)ccc1C3=C(c2ccc(O)cc2)C4OC3CC4S
    (=O)(=O)OC5C=CCC=C5; Oc1ccc(cc1)C2=C([C@
    @H]3O[C@H]2C[C@H]3[S](=O)(=O)OC4C=CCC=C4
    )c5ccc(O)cc5    		 cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    30843 OBI
    CHEMBL451635
    DB13750
    ZINC000011681703    		 2 C14 H16 N4 O3 InChI=1S/C14H14N4O3/c19-1
    5-9-13-1-5-17(6-2-13)11-2
    1-12-18-7-3-14(4-8-18)10-
    16-20/h1-10H,11-12H2/p+2;
    HIGRLDNHDGYWQJ-UHFFFAOYSA-P    		 c1c[n+](ccc1C=NO)COC[n+]2ccc(cc2)C=NO; c
    1c[n+](ccc1\C=N\O)COC[n+]2ccc(cc2)\C=N\O
    ; ON=Cc1cc[n+](COC[n+]2ccc(cc2)C=NO)cc1;
    O\N=C\c1cc[n+](COC[n+]2ccc(cc2)\C=N\O)c
    c1; O\N=C\c1cc[n+](cc1)COC[n+]2ccc(\C=N\
    O)cc2    		 1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME
    30844 OBJ 1 C10 H11 Cl2 N O2 S InChI=1S/C10H11Cl2NO2S/c1
    1-8-2-1-7(5-9(8)12)15-6-1
    0(14)13-3-4-16/h1-2,5,16H
    ,3-4,6H2,(H,13,14);
    DCPNTZSINCTHRC-UHFFFAOYSA-N    		 SCCNC(=O)COc1ccc(Cl)c(Cl)c1; C(CNC(=O)CO
    c1cc(c(cc1)Cl)Cl)S; c1cc(c(cc1OCC(=O)NCC
    S)Cl)Cl    		 2-(3,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide
    30845 OBK 6 C9 H16 O4 InChI=1S/C9H16O4/c1-2-13-
    9(12)7-5-3-4-6-8(10)11/h2
    -7H2,1H3,(H,10,11);
    NQYXFXWKKYGBNL-UHFFFAOYSA-N    		 CCOC(=O)CCCCCC(=O)O; CCOC(=O)CCCCCC(O)=O 7-ethoxy-7-oxidanylidene-heptanoic acid;
    pimelic acid monoethyl ester
    30846 OBL 4 C60 H85 Co N13 O15 P InChI=1S/C60H86N13O15P.Co
    /c1-29-48-33(12-16-42(62)
    76)56(3,4)40(70-48)24-36-
    32(11-15-41(61)75)58(6,25
    -45(65)79)53(69-36)30(2)4
    9-34(13-17-43(63)77)59(7,
    26-46(66)80)60(8,72-49)54
    -35(23-44(64)78)57(5,52(2
    9)71-54)19-18-47(81)67-20
    -21-86-89(83,84)88-51-39(
    27-74)87-55(50(51)82)73-2
    8-68-37-22-31(85-9)10-14-
    38(37)73;/h10,14,22,24,28
    ,32-35,39,50-51,54-55,74,
    82H,11-13,15-21,23,25-27H
    2,1-9H3,(H15,61,62,63,64,
    65,66,67,69,70,71,72,75,7
    6,77,78,79,80,81,83,84);/
    q;+4/p-1/t32-,33-,34-,35+
    ,39-,50-,51-,54-,55+,57-,
    58+,59+,60+;/m1./s1;
    JRWPLQQCQBEBIM-VOTWPXDDSA-M    		 COc1ccc2n(cnc2c1)[C@H]3O[C@H](CO)[C@@H](
    O[P](O)(=O)OCCNC(=O)CC[C@]4(C)[C@@H](CC(
    N)=O)[C@H]5[N@@+]6=C4C(=C7[C@@H](CCC(N)=
    O)C(C)(C)C8=[N@+]7[Co]69[N@@]%10C(=C(C)C
    %11=[N@+]9C(=C8)[C@@H](CCC(N)=O)[C@]%11(
    C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=
    O)[C@]5%10C)C)[C@H]3O; CC1=C2C(C(C3(N2[C
    o]45[N+]6=C(C(=C7[N+]4=C(C=C8[N+]5=C1C(C
    8CCC(=O)N)(C)CC(=O)N)C(C7CCC(=O)N)(C)C)C
    )C(C(C36)CC(=O)N)(C)CCC(=O)NCCOP(=O)(O)O
    C9C(OC(C9O)n1cnc2c1ccc(c2)OC)CO)C)(C)CC(
    =O)N)CCC(=O)N; CC1=C2[C@H]([C@]([C@]3(N2
    [Co]45[N+]6=C(C(=C7[N+]4=C(C=C8[N+]5=C1[
    C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C([C@@H]
    7CCC(=O)N)(C)C)C)[C@]([C@H]([C@H]36)CC(=
    O)N)(C)CCC(=O)NCCOP(=O)(O)O[C@@H]9[C@H](
    O[C@@H]([C@@H]9O)n1cnc2c1ccc(c2)OC)CO)C)
    (C)CC(=O)N)CCC(=O)N; COc1ccc2n(cnc2c1)[C
    H]3O[CH](CO)[CH](O[P](O)(=O)OCCNC(=O)CC[
    C]4(C)[CH](CC(N)=O)[CH]5[N+]6=C4C(=C7[CH
    ](CCC(N)=O)C(C)(C)C8=[N+]7[Co]69[N]%10C(
    =C(C)C%11=[N+]9C(=C8)[CH](CCC(N)=O)[C]%1
    1(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O
    )[C]5%10C)C)[CH]3O    		 5-Methoxybenzimidazolyl-norcobamide
    30847 OBM
    ZINC000584905632    		 2 C24 H19 Br O6 S InChI=1S/C24H19BrO6S/c25-
    16-5-11-19(12-6-16)31-32(
    28,29)21-13-20-22(14-1-7-
    17(26)8-2-14)23(24(21)30-
    20)15-3-9-18(27)10-4-15/h
    1-12,20-21,24,26-27H,13H2
    /t20-,21+,24+/m0/s1;
    CUIVJALDVYFMBH-YZUZCNPQSA-N    		 c1(ccc(cc1)C2=C(C3C(CC2O3)S(Oc4ccc(cc4)B
    r)(=O)=O)c5ccc(cc5)O)O; c1cc(ccc1C2=C([C
    @H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc
    4)Br)c5ccc(cc5)O)O; Oc1ccc(cc1)C2=C([CH]
    3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(Br)cc4)c5
    ccc(O)cc5; Oc1ccc(cc1)C2=C([C@@H]3O[C@H]
    2C[C@H]3[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O
    )cc5; c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)O
    c4ccc(cc4)Br)c5ccc(cc5)O)O    		 4-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    30848 OBN
    CHEMBL222863
    DB01092
    ZINC000008143614    		 14 C29 H44 O12 InChI=1S/C29H44O12/c1-13-
    22(34)23(35)24(36)25(40-1
    3)41-15-8-19(32)28(12-30)
    21-17(3-5-27(28,37)9-15)2
    9(38)6-4-16(14-7-20(33)39
    -11-14)26(29,2)10-18(21)3
    1/h7,13,15-19,21-25,30-32
    ,34-38H,3-6,8-12H2,1-2H3/
    t13-,15-,16+,17+,18+,19+,
    21+,22-,23+,24+,25-,26+,2
    7-,28+,29-/m0/s1;
    LPMXVESGRSUGHW-HBYQJFLCSA-N    		 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@
    H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(
    C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=
    CC(=O)OC6)O)CO)O)O)O)O; O=C1OCC(=C1)C4CC
    C5(O)C3CCC6(O)CC(OC2OC(C(O)C(O)C2O)C)CC(
    O)C6(CO)C3C(O)CC45C; C[C@@H]1O[C@@H](O[C
    @H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C
    @]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C
    2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O;
    CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(
    CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O;
    C[CH]1O[CH](O[CH]2C[CH](O)[C]3(CO)[CH]4
    [CH](O)C[C]5(C)[CH](CC[C]5(O)[CH]4CC[C]3
    (O)C2)C6=CC(=O)OC6)[CH](O)[CH](O)[CH]1O    		 OUABAIN
    30849 OBO 1 C14 H11 Cl N4 O InChI=1S/C14H11ClN4O/c15-
    10-3-1-2-9(4-10)5-13(20)1
    9-12-7-16-6-11-14(12)18-8
    -17-11/h1-4,6-8H,5H2,(H,1
    7,18)(H,19,20);
    NXBRVTFHRPPFLN-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]cn3; C
    lc1cccc(CC(=O)Nc2cncc3nc[nH]c23)c1; Clc1
    cccc(c1)CC(=O)Nc1cncc2nc[NH]c12    		 2-(3-chlorophenyl)-N-(1H-imidazo[4,5-c]pyridin-7-yl)acetamide
    30850 OBP
    DB08319    		 2 C12 H10 O3 S InChI=1S/C12H10O3S/c13-11
    -7-3-1-5-9(11)10-6-2-4-8-
    12(10)16(14)15/h1-8,13H,(
    H,14,15);
    HPKSNFTYZHYEKV-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccccc2[S@@](=O)O)O; Oc1cccc
    c1c2ccccc2[S](O)=O; c1ccc(c(c1)c2ccccc2S
    (=O)O)O; O=S(O)c2c(c1ccccc1O)cccc2    		 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID;
    2'-HYDROXYBIPHENYL-2-SULFINIC ACID
    30851 OBQ
    CHEMBL376130
    ZINC000013675153    		 2 C21 H22 N2 O6 InChI=1S/C21H22N2O6/c1-23
    -7-6-10-8-13-19(28-9-27-1
    3)20(26-3)14(10)17(23)18-
    11-4-5-12(25-2)16(22)15(1
    1)21(24)29-18/h4-5,8,17-1
    8H,6-7,9,22H2,1-3H3/t17-,
    18+/m1/s1;
    WPUKOXIOPURGHT-MSOLQXFVSA-N    		 COc1ccc2[CH](OC(=O)c2c1N)[CH]3N(C)CCc4cc
    5OCOc5c(OC)c34; CN1CCc2cc3c(c(c2[C@@H]1[
    C@@H]4c5ccc(c(c5C(=O)O4)N)OC)OC)OCO3; CO
    c1ccc2[C@H](OC(=O)c2c1N)[C@@H]3N(C)CCc4c
    c5OCOc5c(OC)c34; CN1CCc2cc3c(c(c2C1C4c5c
    cc(c(c5C(=O)O4)N)OC)OC)OCO3    		 (3~{S})-7-azanyl-6-methoxy-3-[(5~{R})-4-methoxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{H}-2-benzofuran-1-one
    30852 OBR
    ZINC000199130622    		 2 C13 H11 F5 N4 S InChI=1S/C13H11F5N4S/c1-9
    -8-12(22-7-6-19-13(22)20-
    9)21-10-2-4-11(5-3-10)23(
    14,15,16,17)18/h2-8,21H,1
    H3;
    WQQKDMYAYLYJLV-UHFFFAOYSA-N    		 FS(F)(F)(F)(F)c1ccc(cc1)Nc1cc(C)nc2nccn1
    2; Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3c
    cnc3n1; Cc1cc(n2ccnc2n1)Nc3ccc(cc3)S(F)(
    F)(F)(F)F    		 (4R)-7-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]imidazo[1,2-a]pyrimidin-5-amine
    30853 OBS 0 C16 H26 N2 O7 S InChI=1S/C16H26N2O7S/c17-
    12(16(23)24)3-1-2-6-18-13
    -9-26(25)8-10(4-5-14(19)2
    0)11(13)7-15(21)22/h10-12
    H,1-9,17H2,(H,19,20)(H,21
    ,22)(H,23,24)/b18-13-/t10
    -,11-,12+,26+/m1/s1;
    OXEYOJPDXMYXIZ-KYPNPPHMSA-N    		 C1C(C(C(=NCCCCC(C(=O)O)N)CS1=O)CC(=O)O)C
    CC(=O)O; O=S1C/C(=N/CCCCC(C(=O)O)N)C(C(C
    CC(=O)O)C1)CC(=O)O; C1[C@H]([C@H](/C(=N\
    CCCC[C@@H](C(=O)O)N)/C[S@]1=O)CC(=O)O)CC
    C(=O)O; N[CH](CCCCN=C1C[S](=O)C[CH](CCC(
    O)=O)[CH]1CC(O)=O)C(O)=O; N[C@@H](CCCCN=
    C1C[S@@](=O)C[C@@H](CCC(O)=O)[C@H]1CC(O)
    =O)C(O)=O    		 (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1-HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE;
    2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TETRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID
    30854 OBT
    ZINC000217108206    		 6 C26 H21 Cl F3 N O5 S InChI=1S/C26H21ClF3NO5S/c
    27-17-5-7-18(8-6-17)31(14
    -26(28,29)30)37(34,35)22-
    13-21-23(15-1-9-19(32)10-
    2-15)24(25(22)36-21)16-3-
    11-20(33)12-4-16/h1-12,21
    -22,25,32-33H,13-14H2/t21
    -,22+,25+/m0/s1;
    IMJVXTIQVJFSBH-SGIRGMQISA-N    		 c1c(O)ccc(c1)C3=C(c2ccc(cc2)O)C4CC(C3O4)
    S(N(CC(F)(F)F)c5ccc(cc5)Cl)(=O)=O; Oc1cc
    c(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N
    (CC(F)(F)F)c4ccc(Cl)cc4)c5ccc(O)cc5; Oc1
    ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O
    )(=O)N(CC(F)(F)F)c4ccc(Cl)cc4)c5ccc(O)cc
    5; c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC
    (F)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)O)O; c1cc
    (ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(
    =O)N(CC(F)(F)F)c4ccc(cc4)Cl)c5ccc(cc5)O)
    O    		 (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
    30855 OBV 4 C40 H44 Fe N4 O12 InChI=1S/C40H46N4O12.Fe/c
    1-19-21(5-9-33(45)46)27-1
    4-28-22(6-10-34(47)48)20(
    2)26(42-28)15-31-40(4,18-
    38(55)56)24(8-12-36(51)52
    )30(44-31)16-32-39(3,17-3
    7(53)54)23(7-11-35(49)50)
    29(43-32)13-25(19)41-27;/
    h13-16,23-24H,5-12,17-18H
    2,1-4H3,(H8,41,42,43,44,4
    5,46,47,48,49,50,51,52,53
    ,54,55,56);/q;+4/p-2/t23-
    ,24-,39-,40-;/m0./s1;
    IWKGTOOPBQHBLV-XOLYYWOLSA-L    		 Cc1c2cc3[n+]4c(cc5n6c(cc7[n+]8c(cc(c1CCC
    (=O)O)n2[Fe]648)C(=C7C)CCC(=O)O)C(C5CCC(
    =O)O)(C)CC(=O)O)C(C3CCC(=O)O)(C)CC(=O)O;
    Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]
    56N7C(=CC8=[N+]5C(=Cc1n26)[CH](CCC(O)=O)
    [C]8(C)CC(O)=O)[CH](CCC(O)=O)[C](C)(CC(O
    )=O)C7=C4)CCC(O)=O; O=C(O)CCC=1C=6[N+]3=
    C(C=1C)C=C8N5C(=CC7=[N+]4C(=Cc2c(c(c(n2[
    Fe]345)C=6)CCC(=O)O)C)C(CCC(=O)O)C7(C)CC
    (=O)O)C(CCC(=O)O)C8(C)CC(=O)O; Cc1c2cc3[
    n+]4c(cc5n6c(cc7[n+]8c(cc(c1CCC(=O)O)n2[
    Fe]648)C(=C7C)CCC(=O)O)[C@@]([C@H]5CCC(=
    O)O)(C)CC(=O)O)[C@@]([C@H]3CCC(=O)O)(C)C
    C(=O)O; Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N
    +]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)[C@H](C
    CC(O)=O)[C@]8(C)CC(O)=O)[C@H](CCC(O)=O)[
    C@](C)(CC(O)=O)C7=C4)CCC(O)=O    		 12,18-DIDECARBOXY-SIROHEME
    30856 OBW
    CHEMBL4752776    		 1 C16 H10 N2 O2 S3 InChI=1S/C16H10N2O2S3/c19
    -14(20)7-21-16-15-10(17-8
    -18-16)6-13(23-15)12-5-9-
    3-1-2-4-11(9)22-12/h1-6,8
    H,7H2,(H,19,20);
    BNYXRPMABDQJJR-UHFFFAOYSA-N    		 OC(=O)CSc1ncnc2cc(sc12)c3sc4ccccc4c3; c1
    ccc2c(c1)cc(s2)c3cc4c(s3)c(ncn4)SCC(=O)O    		 2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
    30857 OBX 0 C14 H27 N7 O7 P InChI=1S/C14H26N7O7P/c15-
    9-3-6-21(14(20-9)19-5-2-1
    -4-18-13(16)17)12-11(23)1
    0(22)8(28-12)7-27-29(24,2
    5)26/h3,6,8,10-12,22-23H,
    1-2,4-5,7H2,(H8,15,16,17,
    18,19,20,24,25,26)/p+1/t8
    -,10-,11-,12-/m1/s1;
    IIGUQJFGJGKMTR-HJQYOEGKSA-O    		 NC(=N)NCCCCNc1nc(N)cc[n+]1[CH]2O[CH](CO[
    P](O)(O)=O)[CH](O)[CH]2O; c1c[n+](c(nc1N
    )NCCCCNC(=N)N)C2C(C(C(O2)COP(=O)(O)O)O)O
    ; NC(=N)NCCCCNc1nc(N)cc[n+]1[C@@H]2O[C@H
    ](CO[P](O)(O)=O)[C@@H](O)[C@H]2O; [H]/N=
    C(\N)/NCCCCNc1nc(cc[n+]1[C@H]2[C@@H]([C@
    @H]([C@H](O2)COP(=O)(O)O)O)O)N    		 [(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-2-(4-carbamimidamidobutylamino)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
    agmatidine
    30858 OBY 1 C18 H16 N2 O2 S2 InChI=1S/C18H16N2O2S2/c1-
    10(21)19-17-9-13-12(3-2-4
    -14(13)24-17)15-7-8-16(23
    -15)18(22)20-11-5-6-11/h2
    -4,7-9,11H,5-6H2,1H3,(H,1
    9,21)(H,20,22);
    VAHDZEQDAMISFZ-UHFFFAOYSA-N    		 N(C1CC1)C(=O)c2ccc(s2)c3cccc4sc(cc34)NC(
    C)=O; CC(=O)Nc1sc2cccc(c3sc(cc3)C(=O)NC4
    CC4)c2c1; CC(=O)Nc1cc2c(cccc2s1)c3ccc(s3
    )C(=O)NC4CC4    		 5-[2-(acetylamino)-1-benzothiophen-4-yl]-N-cyclopropylthiophene-2-carboxamide
    30859 OBZ
    CHEMBL443652
    ZINC000000155377    		 5 C7 H9 N O InChI=1S/C7H9NO/c8-9-6-7-
    4-2-1-3-5-7/h1-5H,6,8H2;
    XYEOALKITRFCJJ-UHFFFAOYSA-N    		 c1ccc(cc1)CON; NOCc1ccccc1; [(aminooxy)m
    ethyl]benzene    		 O-benzylhydroxylamine
    30860 OC0 1 C9 H13 B N7 O6 S2 InChI=1S/C9H13BN7O6S2/c11
    -8-14-15-9(25-8)24-3-6(18
    )12-5(10(21,22)23)2-17-1-
    4(7(19)20)13-16-17/h1,5,2
    1-23H,2-3H2,(H2,11,14)(H,
    12,18)(H,19,20)/q-1/t5-/m
    0/s1;
    QYCRGDXARHKIHF-YFKPBYRVSA-N    		 [B-]([C@H](Cn1cc(nn1)C(=O)O)NC(=O)CSc2nn
    c(s2)N)(O)(O)O; O=C(CSc1nnc(N)s1)NC(Cn1c
    c(nn1)C(=O)O)[B-](O)(O)O; [B-](C(Cn1cc(n
    n1)C(=O)O)NC(=O)CSc2nnc(s2)N)(O)(O)O; Nc
    1sc(SCC(=O)N[CH](Cn2cc(nn2)C(O)=O)[B-](O
    )(O)O)nn1; Nc1sc(SCC(=O)N[C@@H](Cn2cc(nn
    2)C(O)=O)[B-](O)(O)O)nn1    		 [(1~{R})-1-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanoylamino]-2-(4-carboxy-1,2,3-triazol-1-yl)ethyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron
    30861 OC1 0 Ca H2 O InChI=1/Ca.H2O/h;1H2/q+2;
    /rCaH2O/c1-2/h2H2/q+2;
    ZLYHCTAZFNBBLQ-YKZZLKGYAU    		 O|[Ca++]; [OH2][Ca+2] CALCIUM ION, 1 WATER COORDINATED
    30862 OC2 0 Ca H4 O2 InChI=1/Ca.2H2O/h;2*1H2/q
    +2;;/rCaH4O2/c2-1-3/h2-3H
    2/q+2;
    AXCZMVOFGPJBDE-ZCENPISFAZ    		 [OH2][Ca+2][OH2]; O|[Ca++]|O CALCIUM ION, 2 WATERS COORDINATED
    30863 OC3 0 Ca H6 O3 InChI=1/Ca.3H2O/h;3*1H2/q
    +2;;;/rCaH6O3/c2-1(3)4/h2
    -4H2/q+2;
    CQVAWTWGTHPABZ-QKWZHWDEAH    		 O|[Ca++](|O)|O; [OH2][Ca+2]([OH2])[OH2] CALCIUM ION, 3 WATERS COORDINATED
    30864 OC4 0 Ca H8 O4 InChI=1/Ca.4H2O/h;4*1H2/q
    +2;;;;/rCaH8O4/c2-1(3,4)5
    /h2-5H2/q+2;
    JREMHFSNYKJOBO-MRWHTQGUAJ    		 [OH2][Ca+2]([OH2])([OH2])[OH2]; O|[Ca++]
    (|O)(|O)|O    		 CALCIUM ION, 4 WATERS COORDINATED
    30865 OC5 0 Ca H10 O5 InChI=1/Ca.5H2O/h;5*1H2/q
    +2;;;;;/rCaH10O5/c2-1(3,4
    ,5)6/h2-6H2/q+2;
    SDTOZUFEVIWYDZ-TXNURSLKAL    		 O|[Ca++](|O)(|O)(|O)|O; [OH2][Ca+2]([OH2
    ])([OH2])([OH2])[OH2]    		 CALCIUM ION, 5 WATERS COORDINATED
    30866 OC6 0 Ca H12 O6 InChI=1/Ca.6H2O/h;6*1H2/q
    +2;;;;;;/rCaH12O6/c2-1(3,
    4,5,6)7/h2-7H2/q+2;
    GXTAVUFVWOVBHJ-MFBRWFRNAS    		 O|[Ca++](|O)(|O)(|O)(|O)|O; [OH2][Ca+2](
    [OH2])([OH2])([OH2])([OH2])[OH2]    		 CALCIUM ION, 6 WATERS COORDINATED
    30867 OC7 0 Ca H14 O7 InChI=1/Ca.7H2O/h;7*1H2/q
    +2;;;;;;;/rCaH14O7/c2-1(3
    ,4,5,6,7)8/h2-8H2/q+2;
    IKNIPDOCBAOMNN-QXAJHBKCAV    		 [OH2][Ca+2]([OH2])([OH2])([OH2])([OH2])(
    [OH2])[OH2]; O|[Ca++](|O)(|O)(|O)(|O)(|O
    )|O    		 CALCIUM ION, 7 WATERS COORDINATED
    30868 OC8 0 Ca H16 O8 InChI=1/Ca.8H2O/h;8*1H2/q
    +2;;;;;;;;/rCaH16O8/c2-1(
    3,4,5,6,7,8)9/h2-9H2/q+2;
    ANOVGYXSEQQEKP-DJECICIMAH    		 [OH2][Ca+2]([OH2])([OH2])([OH2])([OH2])(
    [OH2])([OH2])[OH2]; O|[Ca++](|O)(|O)(|O)
    (|O)(|O)(|O)|O    		 CALCIUM ION, 8 WATERS COORDINATED
    30869 OC9
    CHEMBL26215
    DB12452
    ZINC000001532735    		 7 C8 H18 O InChI=1S/C8H18O/c1-2-3-4-
    5-6-7-8-9/h9H,2-8H2,1H3;
    KBPLFHHGFOOTCA-UHFFFAOYSA-N    		 CCCCCCCCO; OCCCCCCCC OCTAN-1-OL
    30870 OCA
    CHEMBL324846
    DB04519
    ZINC000001530416    		 99 C8 H16 O2 InChI=1S/C8H16O2/c1-2-3-4
    -5-6-7-8(9)10/h2-7H2,1H3,
    (H,9,10);
    WWZKQHOCKIZLMA-UHFFFAOYSA-N    		 O=C(O)CCCCCCC; CCCCCCCC(=O)O; CCCCCCCC(O
    )=O    		 OCTANOIC ACID (CAPRYLIC ACID)
    30871 OCB
    CHEMBL1234930
    DB03832
    ZINC000002572325    		 1 C15 H30 N O4 InChI=1S/C15H29NO4/c1-5-6
    -7-8-9-10-15(19)20-13(11-
    14(17)18)12-16(2,3)4/h13H
    ,5-12H2,1-4H3/p+1/t13-/m1
    /s1;
    CXTATJFJDMJMIY-CYBMUJFWSA-O    		 CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C;
    CCCCCCCC(=O)O[CH](CC(O)=O)C[N+](C)(C)C;
    O=C(O)CC(OC(=O)CCCCCCC)C[N+](C)(C)C; CC
    CCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C; C
    CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C    		 OCTANOYLCARNITINE;
    3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINIUM
    30872 OCC
    CHEMBL385658
    ZINC000044053436    		 1 C30 H50 O5 InChI=1S/C30H50O5/c1-20(9
    -6-15-29(3,4)34)24-13-14-
    25-22(10-7-16-30(24,25)5)
    11-12-23-19-26(32)28(27(3
    3)21(23)2)35-18-8-17-31/h
    11-12,20,24-28,31-34H,2,6
    -10,13-19H2,1,3-5H3/b22-1
    1+,23-12-/t20-,24-,25+,26
    -,27-,28+,30-/m1/s1;
    FZEXGDDBXLBRTD-VCBASKJSSA-N    		 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]
    1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3
    =C)O)OCCCO)O)C; CC(CCCC(C)(C)O)C1CCC2C1(
    CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C; C[C@
    H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]1
    2C)=C\C=C/3C[C@@H](O)[C@H](OCCCO)[C@H](O
    )C/3=C; O(CCCO)C3C(O)C(\C(=C/C=C1\CCCC2(
    C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C; C[CH]
    (CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC
    =C3C[CH](O)[CH](OCCCO)[CH](O)C3=C    		 2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3;
    9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)
    30873 OCD
    ZINC000008217412    		 4 C18 H36 O InChI=1S/C18H36O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17-18-19/h18H,2-17
    H2,1H3;
    FWWQKRXKHIRPJY-UHFFFAOYSA-N    		 C(CCCCCCCCCCCCCCCCC)=O; CCCCCCCCCCCCCCCC
    CC=O    		 octadecanal
    30874 OCE
    CHEMBL1162491
    ZINC000001531046    		 0 C8 H14 O4 InChI=1S/C8H14O4/c9-7(10)
    5-3-1-2-4-6-8(11)12/h1-6H
    2,(H,9,10)(H,11,12);
    TYFQFVWCELRYAO-UHFFFAOYSA-N    		 OC(=O)CCCCCCC(O)=O; O=C(O)CCCCCCC(=O)O;
    C(CCCC(=O)O)CCC(=O)O    		 octanedioic acid
    30875 OCF 9 C11 H15 N2 O8 P InChI=1S/C11H15N2O8P/c1-7
    -11(16)9(5-13-20-3-2-10(1
    4)15)8(4-12-7)6-21-22(17,
    18)19/h4-5,16H,2-3,6H2,1H
    3,(H,14,15)(H2,17,18,19)/
    b13-5+;
    WFKOVQOIGDESOJ-WLRTZDKTSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(\C=N\OCCC(O)=O)c1
    O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/OCCC(=O
    )O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C=NOCCC(=
    O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C=NOCCC(O)
    =O)c1O    		 3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid;
    PYRIDOXAMINE-5'-PHOSPHATE linked to 3-aminooxypropionic acid
    30876 OCG
    CHEMBL1234931
    ZINC000058638822    		 1 C21 H18 N6 O3 InChI=1S/C21H18N6O3/c1-13
    -7-8-14(20(28)25-18-9-10-
    30-26-18)11-17(13)24-21(2
    9)16-12-23-27(19(16)22)15
    -5-3-2-4-6-15/h2-12H,22H2
    ,1H3,(H,24,29)(H,25,26,28
    );
    DMYYPSLMFSEFCK-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3)C(=O)
    Nc4ccon4; O=C(c3ccc(c(NC(=O)c1c(N)n(nc1)
    c2ccccc2)c3)C)Nc4nocc4    		 5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1H-pyrazole-4-carboxamide
    30877 OCH
    CHEMBL186422
    DB04745
    ZINC000008579298    		 8 C9 H7 N O InChI=1S/C9H7NO/c11-9-6-5
    -7-3-1-2-4-8(7)10-9/h1-6H
    ,(H,10,11);
    LISFMEBWQUVKPJ-UHFFFAOYSA-N    		 c1ccc2c(c1)C=CC(=O)N2; O=C1Nc2ccccc2C=C1
    ; O=C2C=Cc1c(cccc1)N2    		 QUINOLIN-2(1H)-ONE;
    2-OXOQUINOLINE
    30878 OCI 1 C14 H15 Cl N4 O3 S InChI=1S/C14H15ClN4O3S/c1
    -9-2-3-17-8-13(9)18-14(20
    )6-10-4-11(15)7-12(5-10)1
    9-23(16,21)22/h2-5,7-8,19
    H,6H2,1H3,(H,18,20)(H2,16
    ,21,22);
    NLTIJDKXVUTASZ-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[S](N)(=O)=O
    )c2; Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)NS(=O
    )(=O)N; O=C(Nc1cnccc1C)Cc1cc(NS(N)(=O)=O
    )cc(Cl)c1    		 2-(3-chloro-5-sulfamamidophenyl)-N-(4-methylpyridin-3-yl)acetamide
    30879 OCJ
    CHEMBL5191496    		 5 C21 H17 N3 O2 S2 InChI=1S/C21H17N3O2S2/c22
    -13-4-1-3-12(9-13)11-24-2
    1(26)18-8-7-17(27-18)14-5
    -2-6-16-15(14)10-19(28-16
    )20(23)25/h1-10H,11,22H2,
    (H2,23,25)(H,24,26);
    SDZHQRUPXPKDOD-UHFFFAOYSA-N    		 N(Cc1cccc(c1)N)C(=O)c2sc(cc2)c3cccc4c3cc
    (s4)C(N)=O; c1cc(cc(c1)N)CNC(=O)c2ccc(s2
    )c3cccc4c3cc(s4)C(=O)N; NC(=O)c1sc2cccc(
    c3sc(cc3)C(=O)NCc4cccc(N)c4)c2c1    		 4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
    30880 OCK 1 C15 H20 N2 O2 InChI=1S/C15H20N2O2/c1-4-
    10-15(3)14(19)16-12-9-7-6
    -8-11(12)13(18)17(15)5-2/
    h6-9H,4-5,10H2,1-3H3,(H,1
    6,19)/t15-/m1/s1;
    QTYBGLRTPWRNRA-OAHLLOKOSA-N    		 CCCC1(C(=O)Nc2ccccc2C(=O)N1CC)C; CCC[C]1
    (C)N(CC)C(=O)c2ccccc2NC1=O; CCC[C@@]1(C(
    =O)Nc2ccccc2C(=O)N1CC)C; CCC[C@@]1(C)N(C
    C)C(=O)c2ccccc2NC1=O    		 (3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione
    30881 OCL 0 Co H2 O InChI=1/Co.H2O/h;1H2/q+2;
    /rCoH2O/c1-2/h2H2/q+2;
    GXAPHLHAAXQSRR-NIAGCICNAT    		 [OH2][Co+2]; O|[Co++] COBALT ION, 1 WATER COORDINATED
    30882 OCM 0 Co H6 O3 InChI=1/Co.3H2O/h;3*1H2/q
    +2;;;/rCoH6O3/c2-1(3)4/h2
    -4H2/q+2;
    VWGMCGRTCLVGQL-KFMNIWJQAS    		 O|[Co++](|O)|O; [OH2][Co+2]([OH2])[OH2] COBALT ION, 3 WATERS COORDINATED
    30883 OCN 0 Co H4 O2 InChI=1/Co.2H2O/h;2*1H2/q
    +2;;/rCoH4O2/c2-1-3/h2-3H
    2/q+2;
    ASKVAEGIVYSGNY-MHFWSPLWAM    		 O|[Co++]|O; [OH2][Co+2][OH2] COBALT ION, 2 WATERS COORDINATED
    30884 OCO 0 Co H12 O6 InChI=1/Co.6H2O/h;6*1H2/q
    +3;;;;;;/rCoH12O6/c2-1(3,
    4,5,6)7/h2-7H2/q+3;
    SZVWFEVRDOMFNX-PWSSTMCRAL    		 [OH2][Co+3]([OH2])([OH2])([OH2])([OH2])[
    OH2]; O|[Co+3](|O)(|O)(|O)(|O)|O    		 COBALT ION,6 WATERS COORDINATED
    30885 OCP
    ZINC000058632555    		 2 C29 H59 N2 O7 P InChI=1S/C29H59N2O7P/c1-4
    -7-10-13-16-19-22-30-28(3
    2)36-25-27(38-29(33)31-23
    -20-17-14-11-8-5-2)26-37-
    39(34,35)24-21-18-15-12-9
    -6-3/h27H,4-26H2,1-3H3,(H
    ,30,32)(H,31,33)(H,34,35)
    /t27-/m1/s1;
    QRWKUAOYWKHOGP-HHHXNRCGSA-N    		 CCCCCCCCNC(=O)OC[C@H](CO[P@](O)(=O)CCCCC
    CCC)OC(=O)NCCCCCCCC; O=P(O)(OCC(OC(=O)NC
    CCCCCCC)COC(=O)NCCCCCCCC)CCCCCCCC; CCCCC
    CCCNC(=O)OC[C@H](CO[P@](=O)(CCCCCCCC)O)O
    C(=O)NCCCCCCCC; CCCCCCCCNC(=O)OC[CH](CO[
    P](O)(=O)CCCCCCCC)OC(=O)NCCCCCCCC; CCCCC
    CCCNC(=O)OCC(COP(=O)(CCCCCCCC)O)OC(=O)NC
    CCCCCCC    		 OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL ESTER
    30886 OCQ
    ZINC000064624497    		 0 C8 H14 N2 O3 InChI=1S/C8H14N2O3/c9-6(7
    (12)4-11)3-5-1-2-10-8(5)1
    3/h5-6,11H,1-4,9H2,(H,10,
    13)/t5-,6-/m0/s1;
    IZFXLIWWJCODDL-WDSKDSINSA-N    		 C1CNC(=O)C1CC(C(=O)CO)N; N[CH](C[CH]1CCN
    C1=O)C(=O)CO; O=C1NCCC1CC(N)C(=O)CO; C1C
    NC(=O)[C@@H]1C[C@@H](C(=O)CO)N; N[C@@H](
    C[C@@H]1CCNC1=O)C(=O)CO    		 (3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXOBUTYL]PYRROLIDIN-2-ONE
    30887 OCR
    ZINC000039031959    		 4 C20 H30 O3 InChI=1S/C20H30O3/c1-2-3-
    13-16-19(21)17-14-11-9-7-
    5-4-6-8-10-12-15-18-20(22
    )23/h4-5,8-11,14,17H,2-3,
    6-7,12-13,15-16,18H2,1H3,
    (H,22,23)/b5-4+,10-8+,11-
    9-,17-14+;
    YGJTUEISKATQSM-KIFLIQHDSA-N    		 CCCCCC(=O)C=CC=CCC=CCC=CCCCC(=O)O; CCCCC
    C(=O)C=CC=CCC=CCC=CCCCC(O)=O; CCCCCC(=O)
    \C=C\C=C/C\C=C\C\C=C\CCCC(=O)O; O=C(\C=C
    \C=C/C/C=C/C/C=C/CCCC(=O)O)CCCCC; CCCCCC
    (=O)\C=C\C=C/C/C=C/C/C=C/CCCC(O)=O    		 (5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid;
    15-oxo-eicosatetraenoic acid
    30888 OCS
    DB03661
    ZINC000004228276    		 4 C3 H7 N O5 S InChI=1S/C3H7NO5S/c4-2(3(
    5)6)1-10(7,8)9/h2H,1,4H2,
    (H,5,6)(H,7,8,9)/t2-/m0/s
    1;
    XVOYSCVBGLVSOL-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)S(=O)(=O)O; N[CH](C[S]
    (O)(=O)=O)C(O)=O; O=S(=O)(O)CC(C(=O)O)N;
    N[C@@H](C[S](O)(=O)=O)C(O)=O; C(C(C(=O)
    O)N)S(=O)(=O)O    		 CYSTEINESULFONIC ACID
    30889 OCT
    CHEMBL134886
    ZINC000001529191    		 0 C8 H18 InChI=1S/C8H18/c1-3-5-7-8
    -6-4-2/h3-8H2,1-2H3;
    TVMXDCGIABBOFY-UHFFFAOYSA-N    		 CCCCCCCC N-OCTANE
    30890 OCU 8 C22 H23 N3 O8 S2 InChI=1S/C22H23N3O8S2/c23
    -15-2-1-3-16(11-15)34(30,
    31)24-6-8-25(9-7-24)35(32
    ,33)22-13-21(29)20(28)12-
    17(22)14-4-5-18(26)19(27)
    10-14/h1-5,10-13,26-29H,6
    -9,23H2;
    RKRYYZNPSXXWRX-UHFFFAOYSA-N    		 Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(
    =O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4; O=S(=O)
    (c1cc(O)c(O)cc1c1ccc(O)c(O)c1)N1CCN(CC1)
    S(=O)(=O)c1cc(N)ccc1; c1cc(cc(c1)S(=O)(=
    O)N2CCN(CC2)S(=O)(=O)c3cc(c(cc3c4ccc(c(c
    4)O)O)O)O)N    		 (1M)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol
    30891 OCV
    ZINC000015574627    		 1 C14 H24 N2 O7 S InChI=1S/C14H24N2O7S/c1-7
    (2)11(13(20)21)23-14(22)9
    (6-24)16-10(17)5-3-4-8(15
    )12(18)19/h7-9,11,24H,3-6
    ,15H2,1-2H3,(H,16,17)(H,1
    8,19)(H,20,21)/t8-,9-,11+
    /m0/s1;
    HSEGTKOWKZOZDX-ATZCPNFKSA-N    		 CC(C)[C@@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H
    ](N)C(O)=O)C(O)=O; CC(C)C(C(=O)O)OC(=O)C
    (CS)NC(=O)CCCC(C(=O)O)N; CC(C)[C@H](C(=O
    )O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O
    )N; CC(C)[CH](OC(=O)[CH](CS)NC(=O)CCC[CH
    ](N)C(O)=O)C(O)=O; O=C(OC(C(=O)O)C(C)C)C
    (NC(=O)CCCC(C(=O)O)N)CS    		 N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOMETHYL)-2-OXOETHYL]-6-OXO-D-LYSINE;
    L-D-(A-AMINOADIPOYL)-L-CYSTEINE D-A-HYDROXYISOVALERYL ESTER
    30892 OCW
    CHEMBL3609771
    ZINC000031416760    		 0 C24 H22 O11 InChI=1S/C24H22O11/c1-9-1
    5-10(7-12(32-2)16(9)22(30
    )34-4)6-11-17(18(15)26)21
    (29)24(35-5)14(25)8-13(33
    -3)20(28)23(24,31)19(11)2
    7/h6-8,20,26,28,31H,1-5H3
    /t20-,23-,24-/m1/s1;
    QSPIPUXWSNFXCK-AGILITTLSA-N    		 Cc1c2c(cc3c(c2O)C(=O)[C@@]4(C(=O)C=C([C@
    H]([C@@]4(C3=O)O)O)OC)OC)cc(c1C(=O)OC)OC
    ; Cc1c2c(cc3c(c2O)C(=O)C4(C(=O)C=C(C(C4(
    C3=O)O)O)OC)OC)cc(c1C(=O)OC)OC; COC(=O)c
    1c(C)c2c(O)c3C(=O)[C@]4(OC)C(=O)C=C(OC)[
    C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC; COC(=O)
    c1c(C)c2c(O)c3C(=O)[C]4(OC)C(=O)C=C(OC)[
    CH](O)[C]4(O)C(=O)c3cc2cc1OC    		 Tetracenomycin X;
    methyl (6aR,7S,10aR)-3,8,10a-trimethoxy-1-methyl-6a,7,12-tris(oxidanyl)-6,10,11-tris(oxidanylidene)-7H-tetracene-2-carboxylate
    30893 OCX 2 C20 H30 O3 InChI=1S/C20H30O3/c1-2-3-
    4-5-6-7-8-9-10-13-16-19(2
    1)17-14-11-12-15-18-20(22
    )23/h6-7,9-11,13-14,16H,2
    -5,8,12,15,17-18H2,1H3,(H
    ,22,23)/b7-6+,10-9+,14-11
    +,16-13?;
    ULAXHDZCBOQYGV-IXYQYOLGSA-N    		 CCCCC\C=C\C\C=C\C=CC(=O)C\C=C\CCCC(=O)O;
    CCCCCC=CCC=CC=CC(=O)CC=CCCCC(O)=O; CCCC
    CC=CCC=CC=CC(=O)CC=CCCCC(=O)O; CCCCC\C=C
    \C\C=C\C=C\C(=O)C\C=C\CCCC(O)=O; O=C(\C=
    C\C=C\C/C=C/CCCCC)C/C=C/CCCC(=O)O    		 (5E,11E,14E)-8-oxoicosa-5,9,11,14-tetraenoic acid;
    8-oxo-eicosatetraenoic acid
    30894 OCY
    DB02413
    ZINC000002525397    		 0 C5 H11 N O3 S InChI=1S/C5H11NO3S/c6-4(5
    (8)9)3-10-2-1-7/h4,7H,1-3
    ,6H2,(H,8,9)/t4-/m0/s1;
    MWFRVMDVLYIXJF-BYPYZUCNSA-N    		 C(CSC[C@@H](C(=O)O)N)O; N[CH](CSCCO)C(O)
    =O; N[C@@H](CSCCO)C(O)=O; O=C(O)C(N)CSCC
    O; C(CSCC(C(=O)O)N)O    		 HYDROXYETHYLCYSTEINE
    30895 OCZ
    CHEMBL597477
    ZINC000000093985    		 12 C13 H13 Cl N2 O InChI=1S/C13H13ClN2O/c14-
    7-4-5-11-10(6-7)8-2-1-3-9
    (13(15)17)12(8)16-11/h4-6
    ,9,16H,1-3H2,(H2,15,17)/t
    9-/m0/s1;
    FUZYTVDVLBBXDL-VIFPVBQESA-N    		 NC(=O)[C@H]1CCCc2c1[nH]c3ccc(Cl)cc23; NC
    (=O)[CH]1CCCc2c1[nH]c3ccc(Cl)cc23; c1cc2
    c(cc1Cl)c3c([nH]2)[C@H](CCC3)C(=O)N; c1c
    c2c(cc1Cl)c3c([nH]2)C(CCC3)C(=O)N; Clc1c
    c2c(cc1)nc3c2CCCC3C(=O)N    		 (1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide
    30896 OD0 4 C6 H9 F O3 InChI=1S/C6H9FO3/c7-3-1-2
    -4(8)6(10)5(3)9/h1-6,8-10
    H/t3-,4-,5+,6+/m0/s1;
    DGGHLTXNAWHUTK-UNTFVMJOSA-N    		 O[C@H]1C=C[C@H](F)[C@@H](O)[C@@H]1O; C1=
    CC(C(C(C1O)O)O)F; C1=C[C@@H]([C@H]([C@@H
    ]([C@H]1O)O)O)F; O[CH]1C=C[CH](F)[CH](O)
    [CH]1O    		 (1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol
    30897 OD1 1 C17 H17 N3 O2 S2 InChI=1S/C17H17N3O2S2/c18
    -7-2-8-20-17(22)14-6-5-13
    (23-14)10-3-1-4-12-11(10)
    9-15(24-12)16(19)21/h1,3-
    6,9H,2,7-8,18H2,(H2,19,21
    )(H,20,22);
    FMTKEOGINPLCJD-UHFFFAOYSA-N    		 c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCC
    CN; NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(
    N)=O; c1ccc3c(c1c2ccc(C(NCCCN)=O)s2)cc(C
    (=O)N)s3    		 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide
    30898 OD2
    CHEMBL1836719
    ZINC000072123072    		 1 C15 H12 N2 O2 S3 InChI=1S/C15H12N2O2S3/c1-
    20-10-4-2-9(3-5-10)12-6-1
    1-14(22-12)15(17-8-16-11)
    21-7-13(18)19/h2-6,8H,7H2
    ,1H3,(H,18,19);
    KJCQGDBVLKOAHP-UHFFFAOYSA-N    		 CSc1ccc(cc1)c2sc3c(SCC(O)=O)ncnc3c2; CSc
    1ccc(cc1)c2cc3c(s2)c(ncn3)SCC(=O)O    		 2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
    30899 OD3
    CHEMBL85398
    DB11898
    ZINC000008554292    		 1 C3 H3 N O2 S InChI=1S/C3H3NO2S/c5-2-1-
    7-3(6)4-2/h1H2,(H,4,5,6);
    ZOBPZXTWZATXDG-UHFFFAOYSA-N    		 C1C(=O)NC(=O)S1; O=C1CSC(=O)N1 1,3-thiazolidine-2,4-dione;
    2,4-Thiazolidinedione
    30900 OD4 1 C17 H16 N2 O3 S2 InChI=1S/C17H16N2O3S2/c18
    -7-2-8-19-16(20)14-6-5-13
    (23-14)10-3-1-4-12-11(10)
    9-15(24-12)17(21)22/h1,3-
    6,9H,2,7-8,18H2,(H,19,20)
    (H,21,22);
    PPVOHCUEWCXUEU-UHFFFAOYSA-N    		 c1cc(c2cc(sc2c1)C(=O)O)c3ccc(s3)C(=O)NCC
    CN; NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(
    O)=O; C(c3ccc(c2c1c(sc(C(=O)O)c1)ccc2)s3
    )(NCCCN)=O    		 4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid
    30901 OD5 8 C12 H10 O6 S InChI=1S/C12H10O6S/c13-9-
    3-1-7(5-11(9)15)19(17,18)
    8-2-4-10(14)12(16)6-8/h1-
    6,13-16H;
    ASVQOVSTAOQGAT-UHFFFAOYSA-N    		 c1cc(c(cc1S(=O)(=O)c2ccc(c(c2)O)O)O)O; O
    c1ccc(cc1O)[S](=O)(=O)c2ccc(O)c(O)c2; Oc
    1ccc(cc1O)S(=O)(=O)c1cc(O)c(O)cc1    		 4,4'-sulfonyldi(benzene-1,2-diol)
    30902 OD6 1 C16 H14 N2 Se InChI=1S/C16H14N2Se/c17-1
    6-18-15(11-19-16)14-8-6-1
    3(7-9-14)10-12-4-2-1-3-5-
    12/h1-9,11H,10H2,(H2,17,1
    8);
    TVNNGQGXOFXDAF-UHFFFAOYSA-N    		 Nc1[se]cc(n1)c2ccc(Cc3ccccc3)cc2; c1ccc(
    cc1)Cc2ccc(cc2)c3c[se]c(n3)N    		 4-[4-(phenylmethyl)phenyl]-1,3-selenazol-2-amine;
    4-(4-Benzylphenyl)-selenazol-2-amine
    30903 OD7 1 C26 H28 N6 O2 InChI=1S/C26H28N6O2/c1-34
    -23-9-10-24-25(16-23)32(3
    0-29-24)18-26(33)31(17-21
    -4-2-3-13-28-21)22-7-5-19
    (6-8-22)20-11-14-27-15-12
    -20/h2-10,13,16,20,27H,11
    -12,14-15,17-18H2,1H3;
    NIAFAWJPFVWDCR-UHFFFAOYSA-N    		 COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c4ccc(cc4)
    C5CCNCC5)c2c1; COc1ccc2c(c1)n(nn2)CC(=O)
    N(Cc3ccccn3)c4ccc(cc4)C5CCNCC5; COc1ccc2
    nnn(CC(=O)N(Cc3ccccn3)c3ccc(cc3)C3CCNCC3
    )c2c1    		 2-(6-methoxy-1H-benzotriazol-1-yl)-N-[4-(piperidin-4-yl)phenyl]-N-[(pyridin-2-yl)methyl]acetamide
    30904 OD8 1 C27 H48 O8 InChI=1S/C27H48O8/c1-13(2
    )16-8-9-27(4)10-18-15(12-
    33-5)6-7-17(18)14(3)21(29
    )25(20(16)27)35-26-24(32)
    23(31)22(30)19(11-28)34-2
    6/h13-26,28-32H,6-12H2,1-
    5H3/t14-,15-,16+,17+,18-,
    19-,20-,21-,22-,23+,24-,2
    5-,26-,27-/m1/s1;
    VEMJQLCDXCMEJD-YTTKSRRZSA-N    		 C[C@@H]1[C@@H]2CC[C@@H]([C@H]2C[C@]3(CC[
    C@H]([C@@H]3[C@H]([C@@H]1O)O[C@@H]4[C@@H
    ]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C)C
    )COC; CC1C2CCC(C2CC3(CCC(C3C(C1O)OC4C(C(
    C(C(O4)CO)O)O)O)C(C)C)C)COC; COC[CH]1CC[
    CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](CO)[C
    H](O)[CH](O)[CH]3O)[CH]4[CH](CC[C]4(C)C[
    CH]12)C(C)C; COC[C@H]1CC[C@H]2[C@@H](C)[
    C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)
    [C@H](O)[C@H]3O)[C@H]4[C@@H](CC[C@]4(C)C
    [C@H]12)C(C)C    		 (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(me thoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol;
    16-OMe-Fusicoccin H
    30905 OD9 8 C26 H23 N O8 S InChI=1S/C26H23NO8S/c28-2
    0-7-5-17(10-22(20)30)9-15
    -1-3-16(4-2-15)14-27-36(3
    4,35)26-13-25(33)24(32)12
    -19(26)18-6-8-21(29)23(31
    )11-18/h1-8,10-13,27-33H,
    9,14H2;
    MJBOUCYGTWUCAO-UHFFFAOYSA-N    		 Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3cc(O)c(O)cc
    3c4ccc(O)c(O)c4)cc2)cc1O; c1cc(ccc1Cc2cc
    c(c(c2)O)O)CNS(=O)(=O)c3cc(c(cc3c4ccc(c(
    c4)O)O)O)O; O=S(=O)(NCc1ccc(Cc2ccc(O)c(O
    )c2)cc1)c1cc(O)c(O)cc1c1ccc(O)c(O)c1    		 (1M)-N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
    30906 ODA
    ZINC000005975922    		 0 C10 H15 N3 O4 InChI=1S/C10H15N3O4/c11-6
    -3-4-8(14)12-5-1-2-7(10(1
    6)17)13(12)9(6)15/h6-7H,1
    -5,11H2,(H,16,17)/t6-,7-/
    m0/s1;
    NWQJXXUYZOCKFS-BQBZGAKWSA-N    		 O=C(O)C2N1C(=O)C(N)CCC(=O)N1CCC2; C1CC(N
    2C(=O)C(CCC(=O)N2C1)N)C(=O)O; N[CH]1CCC(
    =O)N2CCC[CH](N2C1=O)C(O)=O; N[C@H]1CCC(=
    O)N2CCC[C@H](N2C1=O)C(O)=O; C1C[C@H](N2C
    (=O)[C@H](CCC(=O)N2C1)N)C(=O)O    		 9-AMINO-6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPINE-1-CARBOXYLIC ACID
    30907 ODB 2 C33 H46 N8 O5 S InChI=1S/C33H46N8O5S/c34-
    31(45)28-21-47-20-25-10-4
    -2-8-23(25)17-40(16-22-7-
    1-3-9-24(22)19-42)18-30(4
    4)41-14-6-11-26(41)15-29(
    43)38-27(32(46)39-28)12-5
    -13-37-33(35)36/h1-4,7-10
    ,26-28,42H,5-6,11-21H2,(H
    2,34,45)(H,38,43)(H,39,46
    )(H4,35,36,37)/t26-,27-,2
    8-/m0/s1;
    IXLKCOMKHVAIOV-KCHLEUMXSA-N    		 c1ccc2c(c1)CN(CC(=O)N3CCCC3CC(=O)NC(C(=O
    )NC(CSC2)C(=O)N)CCCNC(=N)N)Cc4ccccc4CO;
    NC(=N)NCCC[C@@H]1NC(=O)C[C@@H]2CCCN2C(=O
    )CN(Cc3ccccc3CO)Cc4ccccc4CSC[C@H](NC1=O)
    C(N)=O; NC(=N)NCCC[CH]1NC(=O)C[CH]2CCCN2
    C(=O)CN(Cc3ccccc3CO)Cc4ccccc4CSC[CH](NC1
    =O)C(N)=O; [H]/N=C(/N)\NCCC[C@H]1C(=O)N[
    C@@H](CSCc2ccccc2CN(CC(=O)N3CCC[C@H]3CC(
    =O)N1)Cc4ccccc4CO)C(=O)N    		 (10S,14S,17R)-14-(3-carbamimidamidopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-tris(oxidanylidene)-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.0^{6,10}]pentacosa-1(21),22,24-triene-17-carboxamide;
    P2 macrocycle;
    (10S,14S,17R)-14-(3-guanidinopropyl)-3-[[2-(hydroxymethyl)phenyl]methyl]-5,12,15-trioxo-19-thia-3,6,13,16-tetrazatricyclo[19.4.0.06,10]pentacosa-1(25),21,23-triene-17-carboxamide
    30908 ODC 1 C19 H26 Cl2 N2 O3 InChI=1S/C19H26Cl2N2O3/c1
    -19(2,26-16-5-3-15(21)4-6
    -16)18(25)23-11-8-14(9-12
    -23)7-10-22-17(24)13-20/h
    3-6,14H,7-13H2,1-2H3,(H,2
    2,24);
    HSPMLEKSWRTATK-UHFFFAOYSA-N    		 CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CCNC(=O)C
    Cl)CC2; CC(C)(C(=O)N1CCC(CC1)CCNC(=O)CCl
    )Oc2ccc(cc2)Cl    		 2-chloranyl-~{N}-[2-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]ethyl]ethanamide
    30909 ODD
    CHEMBL1093743
    DB04746
    ZINC000012504490    		 1 C18 H32 O2 InChI=1S/C18H32O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h6-9H
    ,2-5,10-17H2,1H3,(H,19,20
    )/b7-6-,9-8+;
    GKJZMAHZJGSBKD-NMMTYZSQSA-N    		 CCCCCC=CC=CCCCCCCCCC(=O)O; CCCCC\C=C/C=C
    /CCCCCCCCC(=O)O; CCCCC\C=C/C=C/CCCCCCCCC
    (O)=O; CCCCCC=CC=CCCCCCCCCC(O)=O; O=C(O)
    CCCCCCCC\C=C\C=C/CCCCC    		 (10E,12Z)-OCTADECA-10,12-DIENOIC ACID;
    10-TRANS-12-CIS-OCTADECADIENOIC ACID
    30910 ODE
    DB08320
    ZINC000013675708    		 2 C24 H24 O7 InChI=1S/C24H24O7/c1-3-29
    -23(27)19-20(24(28)30-4-2
    )22-18(14-7-11-16(26)12-8
    -14)17(21(19)31-22)13-5-9
    -15(25)10-6-13/h5-12,19-2
    2,25-26H,3-4H2,1-2H3/t19-
    ,20+,21-,22+;
    NHKDFDHHMHBFLG-COPRSSIGSA-N    		 CCOC(=O)[C@@H]1[C@H]2O[C@@H]([C@@H]1C(=O
    )OCC)C(=C2c3ccc(O)cc3)c4ccc(O)cc4; O=C(O
    CC)C4C(C(=O)OCC)C3OC4C(c1ccc(O)cc1)=C3c2
    ccc(O)cc2; CCOC(=O)[C@H]1[C@H]([C@H]2C(=
    C([C@@H]1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O
    )OCC; CCOC(=O)C1C(C2C(=C(C1O2)c3ccc(cc3)
    O)c4ccc(cc4)O)C(=O)OCC; CCOC(=O)[CH]1[CH
    ]2O[CH]([CH]1C(=O)OCC)C(=C2c3ccc(O)cc3)c
    4ccc(O)cc4    		 DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE
    30911 ODF
    CHEMBL1561505
    ZINC000100019684    		 4 C4 H4 N2 O3 InChI=1S/C4H4N2O3/c7-2-1-
    5-4(9)6-3(2)8/h1,7H,(H2,5
    ,6,8,9);
    OFJNVANOCZHTMW-UHFFFAOYSA-N    		 C1=C(C(=O)NC(=O)N1)O; OC1=CNC(=O)NC1=O 5-oxidanyl-1~{H}-pyrimidine-2,4-dione;
    5-Hydroxy-2,4(1H,3H)-pyrimidinedion
    30912 ODG 1 C20 H21 N5 O InChI=1S/C20H21N5O/c21-14
    -18-7-8-19(23-22-18)24-9-
    11-25(12-10-24)20(26)13-1
    5-1-3-16(4-2-15)17-5-6-17
    /h1-4,7-8,17H,5-6,9-13H2;
    CXSADKGUEBUMLH-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C
    4CC4; c4(ccc(N3CCN(C(Cc2ccc(C1CC1)cc2)=O
    )CC3)nn4)C#N; O=C(Cc1ccc(cc1)C2CC2)N3CCN
    (CC3)c4ccc(nn4)C#N    		 6-{4-[(4-cyclopropylphenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile
    30913 ODH
    CHEMBL1408855
    ZINC000004869926    		 1 C14 H11 N3 O2 InChI=1S/C14H11N3O2/c18-1
    4(17-9-11-2-1-7-19-11)10-
    3-4-12-13(8-10)16-6-5-15-
    12/h1-8H,9H2,(H,17,18);
    HNDVFGAJLBLXDW-UHFFFAOYSA-N    		 O=C(NCc1occc1)c3cc2nccnc2cc3; c1cc(oc1)C
    NC(=O)c2ccc3c(c2)nccn3; O=C(NCc1occc1)c2
    ccc3nccnc3c2    		 N-(furan-2-ylmethyl)quinoxaline-6-carboxamide
    30914 ODI
    ZINC000001574321    		 1 C8 H18 O2 InChI=1S/C8H18O2/c9-7-5-3
    -1-2-4-6-8-10/h9-10H,1-8H
    2;
    OEIJHBUUFURJLI-UHFFFAOYSA-N    		 OCCCCCCCCO; C(CCCCO)CCCO OCTANE-1,8-DIOL;
    1,8-OCTANEDIOL
    30915 ODJ
    CHEMBL4469360    		 1 C25 H22 N6 O3 InChI=1S/C25H22N6O3/c1-15
    -12-16(27-25(33)23-18-6-4
    -5-7-21(18)30(2)29-23)8-1
    0-20(15)28-24(32)19-13-26
    -31-14-17(34-3)9-11-22(19
    )31/h4-14H,1-3H3,(H,27,33
    )(H,28,32);
    LXWXQRLCBZDGSZ-UHFFFAOYSA-N    		 COc1ccc2n(c1)ncc2C(=O)Nc3ccc(NC(=O)c4nn(
    C)c5ccccc45)cc3C; c4cc5c(C(Nc3ccc(NC(c2c
    1ccc(cn1nc2)OC)=O)c(C)c3)=O)nn(C)c5cc4;
    Cc1cc(ccc1NC(=O)c2cnn3c2ccc(c3)OC)NC(=O)
    c4c5ccccc5n(n4)C    		 N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide
    30916 ODK
    CHEMBL1234945
    ZINC000002544993    		 1 C9 H7 N3 O2 InChI=1S/C9H7N3O2/c13-9(1
    4)8-5-7(11-12-8)6-3-1-2-4
    -10-6/h1-5H,(H,11,12)(H,1
    3,14);
    SJBWHTBPIJXUFP-UHFFFAOYSA-N    		 O=C(O)c1cc(nn1)c2ncccc2; c1ccnc(c1)c2cc(
    [nH]n2)C(=O)O; OC(=O)c1[nH]nc(c1)c2ccccn
    2    		 3-pyridin-2-yl-1H-pyrazole-5-carboxylic acid;
    5-Pyridin-2-yl-2H-pyrazole-3-carboxylic acid
    30917 ODL 8 C20 H19 N O4 S InChI=1S/C20H19NO4S/c22-1
    9-11-10-17(13-20(19)23)12
    -15-6-8-16(9-7-15)14-21-2
    6(24,25)18-4-2-1-3-5-18/h
    1-11,13,21-23H,12,14H2;
    QNXMAYYQTOPLQV-UHFFFAOYSA-N    		 Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccccc3)cc2)
    cc1O; c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)Cc3
    ccc(c(c3)O)O; O=S(=O)(NCc1ccc(Cc2ccc(O)c
    (O)c2)cc1)c1ccccc1    		 N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)benzenesulfonamide
    30918 ODM
    CHEMBL1907993
    ZINC000001531601    		 3 C10 H20 O InChI=1S/C10H20O/c1-9(2)5
    -4-6-10(3)7-8-11/h5,10-11
    H,4,6-8H2,1-3H3/t10-/m1/s
    1;
    QMVPMAAFGQKVCJ-SNVBAGLBSA-N    		 C[C@H](CCC=C(C)C)CCO; C/C(C)=C/CCC(C)CCO
    ; C[CH](CCO)CCC=C(C)C; C[C@@H](CCO)CCC=C
    (C)C; CC(CCC=C(C)C)CCO    		 (3R)-3,7-dimethyloct-6-en-1-ol;
    citronellol
    30919 ODN
    ZINC000263621003    		 17 C20 H30 O6 InChI=1S/C20H30O6/c1-9-10
    -4-5-11-18-8-26-20(25,19(
    11,14(9)22)15(10)23)16(24
    )13(18)17(2,3)7-6-12(18)2
    1/h9-13,15-16,21,23-25H,4
    -8H2,1-3H3/t9-,10+,11+,12
    +,13-,15-,16+,18-,19+,20-
    /m1/s1;
    RWELMBQGCLVKOE-ZJOCIWLNSA-N    		 C[C@@H]1[C@@H]2CC[C@H]3[C@@]45CO[C@@]([C
    @]3([C@@H]2O)C1=O)([C@H]([C@@H]4C(CC[C@@
    H]5O)(C)C)O)O; C[CH]1[CH]2CC[CH]3[C]45CO
    [C](O)([CH](O)[CH]4C(C)(C)CC[CH]5O)[C]3(
    [CH]2O)C1=O; O=C2C(C)C4CCC3C51C(C(O)C(O)
    (OC1)C23C4O)C(CCC5O)(C)C; C[C@@H]1[C@@H]
    2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H
    ]4C(C)(C)CC[C@@H]5O)[C@]3([C@@H]2O)C1=O;
    CC1C2CCC3C45COC(C3(C2O)C1=O)(C(C4C(CCC5
    O)(C)C)O)O    		 (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one
    30920 ODO
    ZINC000100032746    		 1 C8 H9 N O3 InChI=1S/C8H9NO3/c1-5(9-1
    2)7-3-2-6(10)4-8(7)11/h2-
    4,10-12H,1H3/b9-5+;
    FQPRUMXSHZSJGM-WEVVVXLNSA-N    		 C\C(=N/O)c1ccc(O)cc1O; C/C(=N\O)/c1ccc(c
    c1O)O; CC(=NO)c1ccc(O)cc1O; N(/O)=C(\c1c
    cc(O)cc1O)C; CC(=NO)c1ccc(cc1O)O    		 4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol
    30921 ODP
    DB01753
    ZINC000263620886    		 3 C21 H29 N7 O18 P3 InChI=1S/C21H28N7O18P3/c2
    2-17-12-19(25-6-24-17)28(
    7-26-12)21-16(45-47(34,35
    )36)14(31)11(44-21)5-42-4
    9(39,40)46-48(37,38)41-4-
    10-13(30)15(32)20(43-10)2
    7-2-1-9(29)8(3-27)18(23)3
    3/h1-3,6-8,10-11,13-16,20
    -21,30-32H,4-5H2,(H7-,22,
    23,24,25,33,34,35,36,37,3
    8,39,40)/p+1/t8-,10+,11+,
    13+,14+,15+,16+,20+,21+/m
    0/s1;
    PIXSDSMVQQICPA-BYJCYCELSA-O    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)[N+]5=CC(C(=O)C=C5)
    C(=O)N)O)O)O)OP(=O)(O)O)N; NC(=O)[CH]1C=
    [N+](C=CC1=O)[CH]2O[CH](CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[C
    H]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O; NC(
    =O)[C@H]1C=[N+](C=CC1=O)[C@@H]2O[C@H](CO
    [P@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([
    C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncn
    c45)[C@@H](O)[C@H]2O; c1nc(c2c(n1)n(cn2)
    [C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)
    (O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@
    H](O4)[N+]5=CC(C(=O)C=C5)C(=O)N)O)O)O)OP
    (=O)(O)O)N    		 4-OXO-NICOTINAMIDE-ADENINE DINUCLEOTIDE PHOSPHATE
    30922 ODQ 1 C14 H18 N2 O2 InChI=1S/C14H18N2O2/c1-4-
    9-14(2)13(18)15-11-8-6-5-
    7-10(11)12(17)16(14)3/h5-
    8H,4,9H2,1-3H3,(H,15,18)/
    t14-/m1/s1;
    CNQOZARVGPMUHF-CQSZACIVSA-N    		 CCC[C]1(C)N(C)C(=O)c2ccccc2NC1=O; CCC[C@
    @]1(C)N(C)C(=O)c2ccccc2NC1=O; CCCC1(C(=O
    )Nc2ccccc2C(=O)N1C)C; CCC[C@@]1(C(=O)Nc2
    ccccc2C(=O)N1C)C    		 (3~{R})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione
    30923 ODR
    ZINC000072114946    		 1 C15 H19 N O3 InChI=1S/C15H19NO3/c1-5-1
    8-14-7-12(10(3)17)6-13(8-
    14)15-9(2)16-19-11(15)4/h
    6-8,10,17H,5H2,1-4H3/t10-
    /m1/s1;
    AONNGYBECNOVTK-SNVBAGLBSA-N    		 CCOc1cc(cc(c1)C(C)O)c2c(noc2C)C; CCOc1cc
    (cc(c1)c2c(C)onc2C)[CH](C)O; CCOc1cc(cc(
    c1)[C@@H](C)O)c2c(noc2C)C; CCOc1cc(cc(c1
    )c2c(C)onc2C)[C@@H](C)O; n2oc(c(c1cc(OCC
    )cc(c1)C(O)C)c2C)C    		 (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol
    30924 ODS
    DB04451    		 0 C6 H12 N2 O2 InChI=1S/C6H12N2O2/c1-7-2
    -4-8(5-3-7)6(9)10/h2-5H2,
    1H3,(H,9,10);
    KNWWGBNAUNTSRV-UHFFFAOYSA-N    		 O=C(O)N1CCN(C)CC1; CN1CCN(CC1)C(O)=O; CN
    1CCN(CC1)C(=O)O    		 4-methylpiperazine-1-carboxylic acid
    30925 ODT
    DB04747    		 2 C18 H30 O2 InChI=1S/C18H30O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-18(19)20/h3-8H
    ,2,9-17H2,1H3,(H,19,20)/b
    4-3-,6-5+,8-7+;
    ZSXWVPXJLXTOQQ-ZRGCPWHVSA-N    		 CCC=CC=CC=CCCCCCCCCCC(=O)O; O=C(O)CCCCCC
    CCC\C=C\C=C\C=C/CC; CCC=CC=CC=CCCCCCCCCC
    C(O)=O; CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O;
    CC\C=C/C=C/C=C/CCCCCCCCCC(=O)O    		 (11E,13E,15Z)-OCTADECA-11,13,15-TRIENOIC ACID;
    11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID
    30926 ODU 4 H N5 O10 Ru InChI=1S/4NO2.NO.H2O.Ru/c
    4*2-1-3;1-2;;/h;;;;;1H2;/
    q;;;;-1;;/p-1;
    YJGPUQROXYARAA-UHFFFAOYSA-M    		 N(=O)[Ru-2]([N+](=O)[O-])([N+](=O)[O-])(
    [N+](=O)[O-])([N+](=O)[O-])O; O[Ru--](N=
    O)([N+]([O-])=O)([N+]([O-])=O)([N+]([O-]
    )=O)[N+]([O-])=O    		 tetranitro-nitroso-oxidanyl-ruthenium(2-);
    hydroxy-tetranitro-nitrosyl-ruthenate
    30927 ODV
    ZINC000019204143    		 6 C2 H8 N O4 P InChI=1S/C2H8NO4P/c3-1-2(
    4)8(5,6)7/h2,4H,1,3H2,(H2
    ,5,6,7)/t2-/m1/s1;
    RTTXIBKRJFIBBG-UWTATZPHSA-N    		 NC[CH](O)[P](O)(O)=O; NC[C@H](O)[P](O)(O
    )=O; O=P(O)(O)C(O)CN; C([C@H](O)P(=O)(O)
    O)N; C(C(O)P(=O)(O)O)N    		 [(1R)-2-amino-1-hydroxyethyl]phosphonic acid
    30928 ODW
    CHEMBL4757193    		 2 C8 H15 N O4 InChI=1S/C8H15NO4/c10-3-4
    -5-1-2-8(13,9-5)7(12)6(4)
    11/h4-7,9-13H,1-3H2/t4-,5
    +,6-,7-,8+/m0/s1;
    NLSPHUUFXPUPJJ-GWVFRZDISA-N    		 C1CC2(C(C(C(C1N2)CO)O)O)O; OC[CH]1[CH](O
    )[CH](O)[C]2(O)CC[CH]1N2; OC[C@@H]1[C@H]
    (O)[C@H](O)[C@]2(O)CC[C@H]1N2; C1C[C@]2(
    [C@H]([C@H]([C@H]([C@@H]1N2)CO)O)O)O    		 (1~{R},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1,2,3-triol;
    galacto-noeurostegine;
    GNS
    30929 ODX 1 C19 H22 Cl N3 O2 InChI=1S/C19H22ClN3O2/c1-
    12-5-6-21-11-17(12)23-19(
    25)9-13-7-14(20)10-15(8-1
    3)22-16-3-2-4-18(16)24/h5
    -8,10-11,16,18,22,24H,2-4
    ,9H2,1H3,(H,23,25)/t16-,1
    8-/m0/s1;
    SXRYZSBUMPNSOT-WMZOPIPTSA-N    		 Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[C@H]3CCC[C@
    @H]3O)c2; O=C(Nc1cnccc1C)Cc1cc(NC2CCCC2O
    )cc(Cl)c1; Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl
    )NC3CCCC3O; Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N
    [CH]3CCC[CH]3O)c2; Cc1ccncc1NC(=O)Cc2cc(
    cc(c2)Cl)N[C@H]3CCC[C@@H]3O    		 2-(3-chloro-5-{[(1S,2S)-2-hydroxycyclopentyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide
    30930 ODY
    CHEMBL4455953    		 2 C28 H28 F N O4 InChI=1S/C28H28FNO4/c1-18
    -24-6-3-7-25(32)28(24)34-
    27(26(18)21-4-2-5-22(31)1
    4-21)20-8-10-23(11-9-20)3
    3-13-12-30-16-19(15-29)17
    -30/h2-11,14,19,27,31-32H
    ,12-13,15-17H2,1H3/t27-/m
    0/s1;
    UEGMBSNOWSMURK-MHZLTWQESA-N    		 CC1=C([C@@H](Oc2c(O)cccc12)c3ccc(OCCN4CC
    (CF)C4)cc3)c5cccc(O)c5; CC1=C(C(Oc2c1ccc
    c2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O;
    CC1=C([CH](Oc2c(O)cccc12)c3ccc(OCCN4CC(
    CF)C4)cc3)c5cccc(O)c5; CC1=C([C@@H](Oc2c
    1cccc2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c
    5)O; C4(c1ccc(cc1)OCCN2CC(C2)CF)C(c3cc(c
    cc3)O)=C(c5c(O4)c(ccc5)O)C    		 (2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol
    30931 ODZ 1 C14 H17 N O4 InChI=1S/C14H17NO4/c1-10(
    17)8-14(2,9-16)15-13(19)7
    -11-3-5-12(18)6-4-11/h3-6
    ,9,17-18H,1,7-8H2,2H3,(H,
    15,19)/t14-/m0/s1;
    RSUSHGHDXWZFTH-AWEZNQCLSA-N    		 C[C](CC(O)=C)(NC(=O)Cc1ccc(O)cc1)C=O; C[
    C@@](CC(O)=C)(NC(=O)Cc1ccc(O)cc1)C=O; C[
    C@](CC(=C)O)(C=O)NC(=O)Cc1ccc(cc1)O; CC(
    CC(=C)O)(C=O)NC(=O)Cc1ccc(cc1)O    		 2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide
    30932 OE0 8 C20 H19 N O6 S InChI=1S/C20H19NO6S/c22-1
    7-7-5-15(10-19(17)24)9-13
    -1-3-14(4-2-13)12-21-28(2
    6,27)16-6-8-18(23)20(25)1
    1-16/h1-8,10-11,21-25H,9,
    12H2;
    WNFFMCJBFDREPV-UHFFFAOYSA-N    		 Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c
    3)cc2)cc1O; c1cc(ccc1Cc2ccc(c(c2)O)O)CNS
    (=O)(=O)c3ccc(c(c3)O)O; Oc1ccc(cc1O)S(=O
    )(=O)NCc1ccc(Cc2ccc(O)c(O)c2)cc1    		 N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide
    30933 OE1
    ZINC000003911250    		 1 C19 H23 N3 O2 S InChI=1S/C19H23N3O2S/c1-3
    -12-22(13-4-2)25(23,24)16
    -10-11-17-18(14-16)21-19(
    20-17)15-8-6-5-7-9-15/h5-
    11,14H,3-4,12-13H2,1-2H3,
    (H,20,21);
    PFITZESRTBQCHT-UHFFFAOYSA-N    		 CCCN(CCC)[S](=O)(=O)c1ccc2[nH]c(nc2c1)c3
    ccccc3; CCCN(CCC)S(=O)(=O)c1ccc2c(c1)nc(
    [nH]2)c3ccccc3    		 2-phenyl-N,N-dipropyl-1H-benzimidazole-5-sulfonamide
    30934 OE2
    CHEMBL3586274
    ZINC000014681576    		 6 C11 H14 Br N3 O5 S InChI=1S/C11H14BrN3O5S/c1
    2-8-5-7(1-2-10(8)16)6-9(1
    5-18)11(17)14-3-4-21(13,1
    9)20/h1-2,5,16,18H,3-4,6H
    2,(H,14,17)(H2,13,19,20)/
    b15-9+;
    LZIKVOPNIDEBQJ-OQLLNIDSSA-N    		 N[S](=O)(=O)CCNC(=O)\C(Cc1ccc(O)c(Br)c1)
    =N\O; c1cc(c(cc1CC(=NO)C(=O)NCCS(=O)(=O)
    N)Br)O; c1cc(c(cc1C/C(=N\O)/C(=O)NCCS(=O
    )(=O)N)Br)O; N[S](=O)(=O)CCNC(=O)C(Cc1cc
    c(O)c(Br)c1)=NO    		 PSAMMAPLIN C
    30935 OE3 2 C19 H20 N2 O3 S InChI=1S/C19H20N2O3S/c1-3
    -21-18-10-9-15(12-17(18)1
    4(2)11-19(21)22)13-20-25(
    23,24)16-7-5-4-6-8-16/h4-
    12,20H,3,13H2,1-2H3;
    ZRTFSGAREQNMFJ-UHFFFAOYSA-N    		 CCN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc
    3)ccc12; CCN1c2ccc(cc2C(=CC1=O)C)CNS(=O)
    (=O)c3ccccc3    		 ~{N}-[(1-ethyl-4-methyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide
    30936 OE4
    CHEMBL4546918    		 4 C24 H20 N4 O3 InChI=1S/C24H20N4O3/c29-2
    2-20-5-1-2-6-21(20)23(30)
    28(22)13-16-7-9-19(10-8-1
    6)26-24(31)27-14-18(15-27
    )17-4-3-11-25-12-17/h1-12
    ,18H,13-15H2,(H,26,31);
    BXJQNJNBPGVHBT-UHFFFAOYSA-N    		 c1cncc(c1)C5CN(C(Nc2ccc(cc2)CN3C(c4c(C3=
    O)cccc4)=O)=O)C5; c1ccc2c(c1)C(=O)N(C2=O
    )Cc3ccc(cc3)NC(=O)N4CC(C4)c5cccnc5; O=C(
    Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N4CC(C4)
    c5cccnc5    		 N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide
    30937 OE5
    CHEMBL4441119    		 1 C32 H33 N7 O2 InChI=1S/C32H33N7O2/c1-21
    -10-16-25(17-11-21)38-28(
    18-27(37-38)32(2,3)4)36-3
    0(40)23-14-12-22(13-15-23
    )19-34-31(41)26-20-35-39(
    29(26)33)24-8-6-5-7-9-24/
    h5-18,20H,19,33H2,1-4H3,(
    H,34,41)(H,36,40);
    QFGZYEFHTBOJHO-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)c3cc
    c(cc3)CNC(=O)c4cnn(c4N)c5ccccc5; Cc1ccc(
    cc1)n2nc(cc2NC(=O)c3ccc(CNC(=O)c4cnn(c4N
    )c5ccccc5)cc3)C(C)(C)C    		 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide;
    MCP-81
    30938 OE6 2 C14 H11 Cl N4 O InChI=1S/C14H11ClN4O/c15-
    11-5-3-4-10(8-11)9-14(20)
    17-19-13-7-2-1-6-12(13)16
    -18-19/h1-8H,9H2,(H,17,20
    );
    OYXJREXTFZDGLT-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2NC(=O)Cc3cccc(c3)Cl; Clc1
    cccc(CC(=O)Nn2nnc3ccccc23)c1; Clc1cccc(c
    1)CC(=O)Nn1nnc2ccccc21    		 N-(1H-benzotriazol-1-yl)-2-(3-chlorophenyl)acetamide
    30939 OE7
    CHEMBL4591345    		 9 C21 H16 Cl N5 O4 InChI=1S/C21H16ClN5O4/c22
    -13-5-6-14(20(30)31)15(8-
    13)25-18(28)11-3-1-10(2-4
    -11)7-12-9-24-17-16(12)19
    (29)27-21(23)26-17/h1-6,8
    -9H,7H2,(H,25,28)(H,30,31
    )(H4,23,24,26,27,29);
    OBHYLCXTIVOOGV-UHFFFAOYSA-N    		 N=2c1ncc(c1C(=O)NC=2N)Cc3ccc(cc3)C(=O)Nc
    4cc(Cl)ccc4C(O)=O; NC1=Nc2[nH]cc(Cc3ccc(
    cc3)C(=O)Nc4cc(Cl)ccc4C(O)=O)c2C(=O)N1;
    c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)
    Nc4cc(ccc4C(=O)O)Cl    		 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid
    30940 OE8
    CHEMBL4740565    		 1 C34 H37 F N6 O3 InChI=1S/C34H37FN6O3/c35-
    26-16-18-27(19-17-26)39-3
    4(44)30(20-13-23-7-3-1-4-
    8-23)40-32(42)25-14-11-24
    (12-15-25)21-37-33(43)29-
    22-38-41(31(29)36)28-9-5-
    2-6-10-28/h2,5-6,9-12,14-
    19,22-23,30H,1,3-4,7-8,13
    ,20-21,36H2,(H,37,43)(H,3
    9,44)(H,40,42)/t30-/m0/s1;
    DRRUHOOICOBDHW-PMERELPUSA-N    		 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=
    O)NC(CCC4CCCCC4)C(=O)Nc5ccc(cc5)F)N; Nc1
    n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3
    CCCCC3)C(=O)Nc4ccc(F)cc4)c5ccccc5; c1ccc
    (cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C
    @@H](CCC4CCCCC4)C(=O)Nc5ccc(cc5)F)N; Nc1
    n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CC
    CCC3)C(=O)Nc4ccc(F)cc4)c5ccccc5    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide;
    SR348
    30941 OE9 8 C36 H36 N4 O5 Zn InChI=1S/C36H37N4O5.Zn/c1
    -9-20-16(3)23-13-25-18(5)
    22(11-12-29(41)44-7)33(39
    -25)31-32(36(43)45-8)35(4
    2)30-19(6)26(40-34(30)31)
    15-28-21(10-2)17(4)24(38-
    28)14-27(20)37-23;/h9,13-
    15,18,22,32H,1,10-12H2,2-
    8H3,(H-,37,38,39,40,42);/
    q-1;+2/p-1/t18-,22+,32+;/
    m0./s1;
    KSFOOHVZTTVNHW-PIFGRXHESA-M    		 O=C(OC)CCC1C(C)C2=Cc3c(C)c(C=C)c4C=C5C(C
    )=C(CC)C=6C=C7C(C)=C8C(=O)C(C9=C8N7[Zn](
    N2=C91)(n34)N5=6)C(=O)OC; CCC1=C(C2=Cc3c
    (c(c4n3[Zn]56[N]2=C1C=C7N5C8=C([C@H](C(=
    O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@
    H]9CCC(=O)OC)C)C)C=C)C; CCC1=C(C2=Cc3c(c
    (c4n3[Zn]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C
    7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OC)C)
    C)C=C)C; CCC1=C(C)C2=Cc3n4[Zn][N@@]5C(=C
    C1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=
    NC(=Cc4c(C)c3C=C)[C@@H](C)[C@H]7CCC(=O)O
    C)C; CCC1=C(C)C2=Cc3n4[Zn][N]5C(=CC1=N2)
    C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4
    c(C)c3C=C)[CH](C)[CH]7CCC(=O)OC)C    		 [methyl 9-ethenyl-14-ethyl-3-(3-methoxy-3-oxopropyl)-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc
    30942 OEA
    CHEMBL4476613    		 5 C22 H19 N5 O5 InChI=1S/C22H19N5O5/c1-32
    -14-6-7-15(21(30)31)16(9-
    14)25-19(28)12-4-2-11(3-5
    -12)8-13-10-24-18-17(13)2
    0(29)27-22(23)26-18/h2-7,
    9-10H,8H2,1H3,(H,25,28)(H
    ,30,31)(H4,23,24,26,27,29
    );
    IXAPCYKVLYGBPQ-UHFFFAOYSA-N    		 c1cc(ccc1Cc3c2C(=O)NC(=Nc2nc3)N)C(Nc4cc(
    OC)ccc4C(O)=O)=O; COc1ccc(c(c1)NC(=O)c2c
    cc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)C(=O)O;
    COc1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4
    N=C(N)NC(=O)c34)cc2)c1    		 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxybenzoic acid
    30943 OEB
    CHEMBL4745922    		 1 C34 H39 N7 O3 InChI=1S/C34H39N7O3/c35-3
    1-29(23-39-41(31)28-9-5-2
    -6-10-28)33(43)37-21-25-1
    1-14-27(15-12-25)32(42)40
    -30(16-13-24-7-3-1-4-8-24
    )34(44)38-22-26-17-19-36-
    20-18-26/h2,5-6,9-12,14-1
    5,17-20,23-24,30H,1,3-4,7
    -8,13,16,21-22,35H2,(H,37
    ,43)(H,38,44)(H,40,42)/t3
    0-/m0/s1;
    SYJAXZVNUTWQPV-PMERELPUSA-N    		 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=
    O)NC(CCC4CCCCC4)C(=O)NCc5ccncc5)N; Nc1n(
    ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CC
    CCC3)C(=O)NCc4ccncc4)c5ccccc5; c1ccc(cc1
    )n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H]
    (CCC4CCCCC4)C(=O)NCc5ccncc5)N; Nc1n(ncc1
    C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C
    (=O)NCc4ccncc4)c5ccccc5    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide;
    SR92
    30944 OEC 23 Ca Mn4 O4 InChI=1S/Ca.4Mn.4O;
    UFRGXNUNWYSFQE-UHFFFAOYSA-N    		 [Mn][O]12[Mn]O[Mn]O[Ca]1O[Mn]2; [O@]12[C
    a]3[O@]4[Mn]1O5[Mn]2O3([Mn]45)[Mn]; O12[
    Ca]3O4[Mn]1O5[Mn]2O3([Mn]45)[Mn]    		 OXYGEN EVOLVING SYSTEM
    30945 OED
    CHEMBL4445927    		 9 C23 H21 N5 O5 InChI=1S/C23H21N5O5/c1-33
    -16-7-6-14(9-18(29)30)17(
    10-16)26-21(31)13-4-2-12(
    3-5-13)8-15-11-25-20-19(1
    5)22(32)28-23(24)27-20/h2
    -7,10-11H,8-9H2,1H3,(H,26
    ,31)(H,29,30)(H4,24,25,27
    ,28,32);
    UOZOJZZNBFZRTI-UHFFFAOYSA-N    		 O=C4c3c(ncc3Cc1ccc(cc1)C(=O)Nc2cc(ccc2CC
    (O)=O)OC)N=C(N4)N; COc1ccc(c(c1)NC(=O)c2
    ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)CC(=O)
    O; COc1ccc(CC(O)=O)c(NC(=O)c2ccc(Cc3c[nH
    ]c4N=C(N)NC(=O)c34)cc2)c1    		 [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid
    30946 OEE 1 C11 H19 N O4 InChI=1S/C11H19NO4/c1-8(1
    4)6-11(5,7-13)12-9(15)16-
    10(2,3)4/h7,14H,1,6H2,2-5
    H3,(H,12,15)/t11-/m0/s1;
    DGQSAFHPNXJDHT-NSHDSACASA-N    		 CC(C)(C)OC(=O)NC(C)(CC(=C)O)C=O; CC(C)(C
    )OC(=O)N[C@@](C)(CC(O)=C)C=O; C[C@](CC(=
    C)O)(C=O)NC(=O)OC(C)(C)C; CC(C)(C)OC(=O)
    N[C](C)(CC(O)=C)C=O    		 ~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate
    30947 OEF
    CHEMBL289343
    ZINC000013517883    		 1 C18 H18 Br2 O4 InChI=1S/C18H18Br2O4/c1-1
    0(2)13-9-12(4-5-16(13)21)
    24-18-14(19)7-11(8-15(18)
    20)3-6-17(22)23/h4-5,7-10
    ,21H,3,6H2,1-2H3,(H,22,23
    );
    DGODJDXDANWOEP-UHFFFAOYSA-N    		 CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)CCC(=O)O)B
    r; CC(C)c1cc(Oc2c(Br)cc(CCC(O)=O)cc2Br)c
    cc1O; Brc2cc(cc(Br)c2Oc1cc(c(O)cc1)C(C)C
    )CCC(=O)O    		 3,5-DIBROMO-4-(3-ISOPROPYL-PHENOXY)BENZOIC ACID
    30948 OEG
    CHEMBL1234950
    ZINC000001648157    		 1 C4 H6 O5 InChI=1S/C4H6O5/c5-3(6)1-
    9-2-4(7)8/h1-2H2,(H,5,6)(
    H,7,8);
    QEVGZEDELICMKH-UHFFFAOYSA-N    		 OC(=O)COCC(O)=O; C(C(=O)O)OCC(=O)O; O=C(
    O)COCC(=O)O    		 2,2'-oxydiacetic acid
    30949 OEH 31 C35 H43 Cl N3 O6 InChI=1S/C35H42ClN3O6/c1-
    38(2)25-10-13-28-31(22-25
    )45-32-23-26(39(3)4)11-14
    -29(32)33(28)30-21-24(9-1
    2-27(30)35(41)42)34(40)37
    -16-18-44-20-19-43-17-8-6
    -5-7-15-36/h9-14,21-23H,5
    -8,15-20H2,1-4H3,(H-,37,4
    0,41,42)/p+1;
    YORHEDWUCXZZLS-UHFFFAOYSA-O    		 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O
    )=O)C(=O)NCCOCCOCCCCCCCl)=[N+](C)C)c1; C
    N(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2
    c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl    		 [9-[2-carboxy-5-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
    30950 OEI
    CHEMBL119890
    ZINC000001712826    		 1 C9 H13 N O InChI=1S/C9H13NO/c11-7-6-
    10-8-9-4-2-1-3-5-9/h1-5,1
    0-11H,6-8H2;
    XNIOWJUQPMKCIJ-UHFFFAOYSA-N    		 OCCNCc1ccccc1; c1ccc(cc1)CNCCO 2-[(phenylmethyl)amino]ethanol;
    2-(benzylamino)ethan-1-ol
    30951 OEJ
    CHEMBL4562561    		 7 C22 H17 N5 O6 InChI=1S/C22H17N5O6/c23-2
    2-26-17-16(19(29)27-22)13
    (9-24-17)7-10-1-3-11(4-2-
    10)18(28)25-15-8-12(20(30
    )31)5-6-14(15)21(32)33/h1
    -6,8-9H,7H2,(H,25,28)(H,3
    0,31)(H,32,33)(H4,23,24,2
    6,27,29);
    UKZJDHHDTGYQBX-UHFFFAOYSA-N    		 c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)
    Nc4cc(ccc4C(=O)O)C(=O)O; NC1=Nc2[nH]cc(C
    c3ccc(cc3)C(=O)Nc4cc(ccc4C(O)=O)C(O)=O)c
    2C(=O)N1; C(c1ccc(cc1)Cc2cnc3c2C(=O)NC(=
    N3)N)(Nc4cc(C(O)=O)ccc4C(O)=O)=O    		 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid
    30952 OEK 6 C38 H49 Cl N3 O5 InChI=1S/C38H48ClN3O5/c1-
    38(2)33-24-27(41(3)4)12-1
    5-30(33)35(31-16-13-28(42
    (5)6)25-34(31)38)32-23-26
    (11-14-29(32)37(44)45)36(
    43)40-18-20-47-22-21-46-1
    9-10-8-7-9-17-39/h11-16,2
    3-25H,7-10,17-22H2,1-6H3,
    (H-,40,43,44,45)/p+1;
    BFWDBISDEDTHTG-UHFFFAOYSA-O    		 CN(C)c1ccc2c(c1)C(C)(C)C3=CC(C=CC3=C2c4c
    c(ccc4C(O)=O)C(=O)NCCOCCOCCCCCCCl)=[N+](
    C)C; CC1(c2cc(ccc2C(=C3C1=CC(=[N+](C)C)C
    =C3)c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl
    )N(C)C)C    		 4-[2-[2-(6-chloranylhexoxy)ethoxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)-10,10-dimethyl-anthracen-9-yl]benzoic acid
    30953 OEL
    ZINC000263621086    		 2 C13 H20 F N4 O7 InChI=1S/C13H19FN4O7/c1-4
    (2)12(22)16-8-7(17-18-15)
    6(14)10(13(23)24)25-11(8)
    9(21)5(20)3-19/h4-8,10-11
    ,15,19-20H,3H2,1-2H3,(H-,
    16,22,23,24)/p+1/t5-,6-,7
    -,8+,10-,11+/m0/s1;
    UFSBEYSJWUBWLQ-JAYUSQFOSA-O    		 CC(C)C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1
    C(=O)[C@H](CO)O)C(=O)O)F)N=[N+]=N; CC(C)
    C(=O)N[CH]1[CH](O[CH]([CH](F)[CH]1N=[N+]
    =N)C(O)=O)C(=O)[CH](O)CO; CC(C)C(=O)NC1C
    (C(C(OC1C(=O)C(CO)O)C(=O)O)F)N=[N+]=N; C
    C(C)C(=O)N[C@H]1[C@@H](O[C@@H]([C@@H](F)
    [C@@H]1N=[N+]=N)C(O)=O)C(=O)[C@@H](O)CO;
    FC1C(\N=[N+]=[N@H])C(NC(=O)C(C)C)C(OC1C
    (=O)O)C(=O)C(O)CO    		 (6R)-2,6-anhydro-3,4,5-trideoxy-6-[(2S)-2,3-dihydroxypropanoyl]-3-fluoro-5-[(2-methylpropanoyl)amino]-4-triaza-1,2-dien -2-ium-1-yl-L-gulonic acid
    30954 OEM
    CHEMBL291278
    ZINC000000901012    		 3 C5 H9 N O4 InChI=1S/C5H9NO4/c1-6-3(5
    (9)10)2-4(7)8/h3,6H,2H2,1
    H3,(H,7,8)(H,9,10)/t3-/m1
    /s1;
    HOKKHZGPKSLGJE-GSVOUGTGSA-N    		 CN[C@H](CC(=O)O)C(=O)O; CN[C@H](CC(O)=O)
    C(O)=O; CNC(CC(=O)O)C(=O)O; CN[CH](CC(O)
    =O)C(O)=O; O=C(O)C(NC)CC(=O)O    		 N-methyl-D-aspartic acid
    30955 OEN 1 C15 H21 N4 O5 S InChI=1S/C15H20N4O5S/c1-7
    -11(10(8(2)20)14(21)22)17
    -12(15(23)24)13(7)25-9-3-
    18-5-16-6-19(18)4-9/h5-10
    ,12-13,20H,3-4H2,1-2H3,(H
    -,21,22,23,24)/p+1/t7-,8-
    ,10-,12+,13+/m1/s1;
    FWQUIKBOZBJCAG-PAMYDDKSSA-O    		 CC1C(C(N=C1C(C(C)O)C(=O)O)C(=O)O)SC2Cn3c
    nc[n+]3C2; C[CH](O)[CH](C(O)=O)C1=N[CH](
    [CH](S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O;
    C[C@@H](O)[C@@H](C(O)=O)C1=N[C@@H]([C@@H
    ](S[C@H]2Cn3cnc[n+]3C2)[C@@H]1C)C(O)=O;
    C[C@H]1C(C(N=C1[C@@H]([C@@H](C)O)C(=O)O)
    C(=O)O)S[C@H]2Cn3cnc[n+]3C2    		 Biapenem Imine hydrolysis product
    30956 OEO 1 C24 H23 N3 O S InChI=1S/C24H23N3OS/c1-26
    (2)21-7-9-22(10-8-21)27(1
    6-18-11-12-29-17-18)24(28
    )13-20-15-25-14-19-5-3-4-
    6-23(19)20/h3-12,14-15,17
    H,13,16H2,1-2H3;
    NWMNITATBGAXEW-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cc3cncc4c
    3cccc4; CN(C)c1ccc(cc1)N(Cc2cscc2)C(=O)C
    c3cncc4ccccc34; O=C(Cc1cncc2ccccc21)N(Cc
    1ccsc1)c1ccc(cc1)N(C)C    		 N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)-N-[(thiophen-3-yl)methyl]acetamide
    30957 OEP
    CHEMBL4451239    		 5 C23 H19 N5 O6 InChI=1S/C23H19N5O6/c24-2
    3-27-19-18(21(32)28-23)15
    (10-25-19)7-11-1-3-12(4-2
    -11)20(31)26-16-8-14(22(3
    3)34)6-5-13(16)9-17(29)30
    /h1-6,8,10H,7,9H2,(H,26,3
    1)(H,29,30)(H,33,34)(H4,2
    4,25,27,28,32);
    FDEJWGPULAIBRF-UHFFFAOYSA-N    		 c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)
    Nc4cc(ccc4CC(=O)O)C(=O)O; c14c(c(cn1)Cc2
    ccc(cc2)C(Nc3c(CC(O)=O)ccc(c3)C(O)=O)=O)
    C(=O)NC(=N4)N; NC1=Nc2[nH]cc(Cc3ccc(cc3)
    C(=O)Nc4cc(ccc4CC(O)=O)C(O)=O)c2C(=O)N1    		 3-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-(carboxymethyl)benzoic acid
    30958 OEQ 1 C15 H21 N4 O5 S InChI=1S/C15H20N4O5S/c1-7
    -11(10(8(2)20)14(21)22)17
    -12(15(23)24)13(7)25-9-3-
    18-5-16-6-19(18)4-9/h5-11
    ,17,20H,3-4H2,1-2H3,(H-,2
    1,22,23,24)/p+1/t7-,8-,10
    -,11-/m1/s1;
    NNMZLHRXLIBHJJ-YJFSRANCSA-O    		 C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2Cn3
    cnc[n+]3C2)[C@@H]1C)C(O)=O)C(O)=O; CC1C(
    NC(=C1SC2Cn3cnc[n+]3C2)C(=O)O)C(C(C)O)C(
    =O)O; C[C@@H]1[C@@H](NC(=C1S[C@@H]2Cn3cn
    c[n+]3C2)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O
    ; C[CH](O)[CH]([CH]1NC(=C(S[CH]2Cn3cnc[n
    +]3C2)[CH]1C)C(O)=O)C(O)=O    		 Biapenem Enamine hydrolysis product;
    (2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[[(6~{R})-6,7-dihydro-5~{H}-pyrazolo[1,2 -a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
    30959 OER 4 Mn4 O5 Sr InChI=1S/4Mn.5O.Sr/q;;;;;
    ;;-1;+1;+2;
    CSESTIVEXPKVIG-UHFFFAOYSA-N    		 O1[Mn][O-]2|3[Mn]4|O5[Sr++]2|O6[Mn]1|3[O
    +]4[Mn]56; O1[Mn][O-]23[Mn]14O5[Sr+2]2O6
    [Mn]5[O+]4[Mn]36    		 SR-MN4-O5 CLUSTER;
    Mn4SrOt5-cluster
    30960 OES
    DB02415
    ZINC000014880337    		 0 C10 H22 O2 S InChI=1S/C10H22O2S/c1-2-3
    -4-5-6-7-9-13(12)10-8-11/
    h11H,2-10H2,1H3/t13-/m1/s
    1;
    IRJUEMKMQDEOTQ-CYBMUJFWSA-N    		 O=S(CCCCCCCC)CCO; CCCCCCCC[S@@](=O)CCO;
    CCCCCCCC[S](=O)CCO; CCCCCCCCS(=O)CCO    		 N-OCTYL-2-HYDROXYETHYL SULFOXIDE
    30961 OET 0 C2 H5 InChI=1/C2H6/c1-2/h1-2H3;
    OTMSDBZUPAUEDD-UHFFFAOYAK    		 C[CH2]; [CH2]C; CC ETHYL GROUP
    30962 OEU
    CHEMBL1271031
    ZINC000064528240    		 4 C31 H36 Cl N3 O4 InChI=1S/C31H36ClN3O4/c1-
    21-10-6-7-13-24(21)17-19-
    28(37)35-29(22(2)36)31(39
    )34-27(18-16-23-11-4-3-5-
    12-23)30(38)33-20-25-14-8
    -9-15-26(25)32/h3-15,22,2
    7,29,36H,16-20H2,1-2H3,(H
    ,33,38)(H,34,39)(H,35,37)
    /t22-,27+,29+/m1/s1;
    PBDVPZRRBJJONI-RVBRUHEGSA-N    		 C[CH](O)[CH](NC(=O)CCc1ccccc1C)C(=O)N[CH
    ](CCc2ccccc2)C(=O)NCc3ccccc3Cl; Cc1ccccc
    1CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](
    CCc2ccccc2)C(=O)NCc3ccccc3Cl; C[C@@H](O)
    [C@H](NC(=O)CCc1ccccc1C)C(=O)N[C@@H](CCc
    2ccccc2)C(=O)NCc3ccccc3Cl; Clc1ccccc1CNC
    (=O)C(NC(=O)C(NC(=O)CCc2ccccc2C)C(O)C)CC
    c3ccccc3; Cc1ccccc1CCC(=O)NC(C(C)O)C(=O)
    NC(CCc2ccccc2)C(=O)NCc3ccccc3Cl    		 N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide
    30963 OEV
    CHEMBL1234952
    DB08321
    ZINC000014175217    		 1 C15 H29 N O4 InChI=1S/C15H29NO4/c1-2-3
    -4-5-6-7-8-16-12-9-11(10-
    17)13(18)15(20)14(12)19/h
    9,12-20H,2-8,10H2,1H3/t12
    -,13-,14+,15+/m1/s1;
    UPZUHYMBTUUPML-KBXIAJHMSA-N    		 OC1C(=CC(NCCCCCCCC)C(O)C1O)CO; CCCCCCCCN
    [CH]1C=C(CO)[CH](O)[CH](O)[CH]1O; CCCCCC
    CCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1
    O; CCCCCCCCN[C@@H]1C=C([C@H]([C@@H]([C@H
    ]1O)O)O)CO; CCCCCCCCNC1C=C(C(C(C1O)O)O)C
    O    		 (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
    30964 OEW 1 C30 H43 N5 O7 InChI=1S/C30H43N5O7/c1-30
    (2,3)42-29(41)34-21-10-7-
    15-35(28(21)40)23(16-18-8
    -5-4-6-9-18)26(38)33-22(1
    7-19-13-14-31-25(19)37)24
    (36)27(39)32-20-11-12-20/
    h7,10,14-15,18-20,22-24,3
    6H,4-6,8-9,11-13,16-17H2,
    1-3H3,(H,32,39)(H,33,38)(
    H,34,41)/t19-,22-,23-,24+
    /m0/s1;
    SFLPCGWJLKRMNL-ZNEWLNCYSA-N    		 CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2C
    CCCC2)C(=O)N[C@@H](C[C@@H]3CC=NC3=O)[C@H
    ](C(=O)NC4CC4)O; CC(C)(C)OC(=O)NC1=CC=CN
    (C1=O)C(CC2CCCCC2)C(=O)NC(CC3CC=NC3=O)C(
    C(=O)NC4CC4)O; CC(C)(C)OC(=O)NC1=CC=CN([
    CH](CC2CCCCC2)C(=O)N[CH](C[CH]3CC=NC3=O)
    [CH](O)C(=O)NC4CC4)C1=O; CC(C)(C)OC(=O)N
    C1=CC=CN([C@@H](CC2CCCCC2)C(=O)N[C@@H](C
    [C@@H]3CC=NC3=O)[C@@H](O)C(=O)NC4CC4)C1=
    O    		 ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate;
    Tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate
    30965 OEX 482 Ca Mn4 O5 InChI=1S/Ca.4Mn.5O;
    SEXWDHMBWJEXOJ-UHFFFAOYSA-N    		 O12|[Ca]3O4|[Mn]1O5|[Mn]2[O]36[Mn]O[Mn@]
    456; O12|[Ca]3O4|[Mn]1O5|[Mn]2[O]36[Mn]O
    [Mn]456; O1[Mn]O23[Mn]14O5[Ca]2O6[Mn]5O4
    [Mn]36; O1[Mn][O@]23[Mn@@]14[O@]5[Ca]2[O
    @@]6[Mn]5[O@]4[Mn]36    		 CA-MN4-O5 CLUSTER
    30966 OEY 111 Ca Mn4 O6 InChI=1S/Ca.4Mn.O2.4O/c;;
    ;;;1-2;;;;/q;;;;+1;-1;;;;;
    VXLJVOKMVCJEPF-UHFFFAOYSA-N    		 O1O23[Ca]4O5[Mn]1O6[Mn]5O4[Mn]62O[Mn]3;
    O1[Mn]O[O]23[Ca]O[Mn]2(O[Mn]1)O[Mn]3; O1
    [Mn]O[O]23[Ca]O[Mn@]2(O[Mn]1)O[Mn]3    		 CA-MN4-O6 CLUSTER
    30967 OEZ 1 C21 H21 N3 O3 InChI=1S/C21H21N3O3/c1-13
    (25)18-12-17(20-22-9-4-10
    -24(18)20)16-11-14(7-8-19
    (16)27-2)21(26)23-15-5-3-
    6-15/h4,7-12,15H,3,5-6H2,
    1-2H3,(H,23,26);
    ZVDRWJICVNPHJL-UHFFFAOYSA-N    		 COc1ccc(cc1c2cc(n3cccnc23)C(C)=O)C(=O)NC
    4CCC4; CC(=O)c1cc(c2n1cccn2)c3cc(ccc3OC)
    C(=O)NC4CCC4    		 ~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide
    30968 OF1 0 Fe H2 O InChI=1/Fe.H2O/h;1H2/q+2;
    /rFeH2O/c1-2/h2H2/q+2;
    ITHCMTBUBRIKKJ-VLFFPDBTAW    		 [OH2][Fe+2]; O|[Fe++] FERROUS ION, 1 WATER COORDINATED
    30969 OF2 0 Fe2 O InChI=1/2Fe.O/q2*+3;/rFe2
    O/c1-3-2/q+6;
    PNEJPKDVTTUZDF-XKASHAQCAK    		 O([Fe+3])[Fe+3]; [Fe+3]O[Fe+3] 2 FERRIC ION, 1 BRIDGING OXYGEN
    30970 OF3 0 Fe H2 O InChI=1/Fe.H2O/h;1H2/q+3;
    /rFeH2O/c1-2/h2H2/q+3;
    NJWYTAHMQKIIQQ-HKNNVPFLAS    		 [OH2][Fe+3]; O|[Fe+3] FERRIC ION, 1 WATER COORDINATED
    30971 OF4
    CHEMBL4570248    		 5 C22 H19 N5 O4 InChI=1S/C22H19N5O4/c23-2
    2-26-18-17(20(29)27-22)15
    (11-24-18)9-12-5-7-13(8-6
    -12)19(28)25-10-14-3-1-2-
    4-16(14)21(30)31/h1-8,11H
    ,9-10H2,(H,25,28)(H,30,31
    )(H4,23,24,26,27,29);
    BBGUOTHUKQSSGG-UHFFFAOYSA-N    		 c1ccc(c(c1)CNC(=O)c2ccc(cc2)Cc3c[nH]c4c3
    C(=O)NC(=N4)N)C(=O)O; NC1=Nc2[nH]cc(Cc3c
    cc(cc3)C(=O)NCc4ccccc4C(O)=O)c2C(=O)N1;
    c1cc(ccc1C(NCc2ccccc2C(O)=O)=O)Cc3c4c(nc
    3)N=C(NC4=O)N    		 2-[({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)methyl]benzoic acid
    30972 OF5 3 C17 H16 N2 O3 InChI=1S/C17H16N2O3/c1-11
    (20)15-10-14(17-18-7-4-8-
    19(15)17)13-9-12(21-2)5-6
    -16(13)22-3/h4-10H,1-3H3;
    VNCOLZXZXMUDIT-UHFFFAOYSA-N    		 COc1ccc(OC)c(c1)c2cc(n3cccnc23)C(C)=O; C
    C(=O)c1cc(c2n1cccn2)c3cc(ccc3OC)OC    		 1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone
    30973 OF6
    ZINC000012370330    		 1 C11 H11 Cl N2 S InChI=1S/C11H11ClN2S/c1-1
    3-6-10-7-15-11(14-10)8-3-
    2-4-9(12)5-8/h2-5,7,13H,6
    H2,1H3;
    YHQACXKNKUPSSA-UHFFFAOYSA-N    		 CNCc1csc(n1)c2cccc(Cl)c2; CNCc1csc(n1)c2
    cccc(c2)Cl    		 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{N}-methyl-methanamine;
    1-(2-(3-chlorophenyl)thiazol-4-yl)-N-methylmethanamine
    30974 OF7
    CHEMBL4447254    		 9 C22 H19 N5 O4 InChI=1S/C22H19N5O4/c23-2
    2-26-19-18(21(31)27-22)15
    (11-24-19)9-12-5-7-13(8-6
    -12)20(30)25-16-4-2-1-3-1
    4(16)10-17(28)29/h1-8,11H
    ,9-10H2,(H,25,30)(H,28,29
    )(H4,23,24,26,27,31);
    NCEMLZMBZDJVMM-UHFFFAOYSA-N    		 NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4ccccc4C
    C(O)=O)c2C(=O)N1; c1ccc(c(c1)CC(=O)O)NC(
    =O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N;
    N1=C(NC(=O)c2c1ncc2Cc3ccc(cc3)C(=O)Nc4cc
    ccc4CC(=O)O)N    		 [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]acetic acid
    30975 OF8 2 C14 H11 N3 O InChI=1S/C14H11N3O/c1-10(
    18)13-9-11(12-5-2-3-6-15-
    12)14-16-7-4-8-17(13)14/h
    2-9H,1H3;
    LNUJODOPWTZPCA-UHFFFAOYSA-N    		 CC(=O)c1cc(c2n1cccn2)c3ccccn3; CC(=O)c1c
    c(c2ccccn2)c3ncccn13    		 1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
    30976 OF9 1 C28 H32 F4 N4 O4 InChI=1S/C28H32F4N4O4/c29
    -27(30)11-9-19(10-12-27)2
    6(40)36-17-28(31,32)15-22
    (36)24(38)35-21(14-18-6-2
    -1-3-7-18)23(37)25(39)34-
    16-20-8-4-5-13-33-20/h1-8
    ,13,19,21-23,37H,9-12,14-
    17H2,(H,34,39)(H,35,38)/t
    21-,22-,23+/m1/s1;
    QXLYQUMSFSBBGE-ZLNRFVROSA-N    		 O[C@@H]([C@@H](Cc1ccccc1)NC(=O)[C@H]2CC(
    F)(F)CN2C(=O)C3CCC(F)(F)CC3)C(=O)NCc4ccc
    cn4; c1ccc(cc1)CC(C(C(=O)NCc2ccccn2)O)NC
    (=O)C3CC(CN3C(=O)C4CCC(CC4)(F)F)(F)F; c1
    ccc(cc1)C[C@H]([C@@H](C(=O)NCc2ccccn2)O)
    NC(=O)[C@H]3CC(CN3C(=O)C4CCC(CC4)(F)F)(F
    )F; O[CH]([CH](Cc1ccccc1)NC(=O)[CH]2CC(F
    )(F)CN2C(=O)C3CCC(F)(F)CC3)C(=O)NCc4cccc
    n4    		 (2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide
    30977 OFB
    ZINC000584905682    		 2 C24 H19 F O6 S InChI=1S/C24H19FO6S/c25-1
    6-2-1-3-19(12-16)31-32(28
    ,29)21-13-20-22(14-4-8-17
    (26)9-5-14)23(24(21)30-20
    )15-6-10-18(27)11-7-15/h1
    -12,20-21,24,26-27H,13H2/
    t20-,21+,24+/m0/s1;
    PJRYBICUCUOQQX-YZUZCNPQSA-N    		 Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S]
    (=O)(=O)Oc4cccc(F)c4)c5ccc(O)cc5; c1cc(c
    c(c1)F)OS(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc
    4)O)c5ccc(cc5)O; Oc1ccc(cc1)C2=C([CH]3O[
    CH]2C[CH]3[S](=O)(=O)Oc4cccc(F)c4)c5ccc(
    O)cc5; c1(O)ccc(cc1)C2=C(C3OC2CC3S(=O)(O
    c4cccc(c4)F)=O)c5ccc(cc5)O; c1cc(cc(c1)F
    )OS(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)
    c4ccc(cc4)O)c5ccc(cc5)O    		 3-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
    30978 OFC 0 C9 H13 F N3 O7 P InChI=1S/C9H13FN3O7P/c10-
    6-7(14)4(3-19-21(16,17)18
    )20-8(6)13-2-1-5(11)12-9(
    13)15/h1-2,4,6-8,14H,3H2,
    (H2,11,12,15)(H2,16,17,18
    )/t4-,6-,7-,8-/m0/s1;
    KTAATIGPZHTGOP-PSQAKQOGSA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]2F; C1=CN(C(=O)N=C1N)C2C(C(
    C(O2)COP(=O)(O)O)O)F; O=P(O)(O)OCC1OC(N2
    C=CC(N)=NC2=O)C(F)C1O; C1=CN(C(=O)N=C1N)
    [C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O
    )O)F; NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO[
    P](O)(O)=O)[C@H](O)[C@@H]2F    		 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one
    30979 OFD
    CHEMBL4579109    		 5 C23 H18 N6 O4 InChI=1S/C23H18N6O4/c24-1
    0-13-3-6-15(9-18(30)31)17
    (8-13)27-21(32)14-4-1-12(
    2-5-14)7-16-11-26-20-19(1
    6)22(33)29-23(25)28-20/h1
    -6,8,11H,7,9H2,(H,27,32)(
    H,30,31)(H4,25,26,28,29,3
    3);
    ZVNRPTCYZJBJNB-UHFFFAOYSA-N    		 O=C1c2c(N=C(N1)N)ncc2Cc3ccc(cc3)C(=O)Nc4
    cc(ccc4CC(=O)O)C#N; NC1=Nc2[nH]cc(Cc3ccc
    (cc3)C(=O)Nc4cc(ccc4CC(O)=O)C#N)c2C(=O)N
    1; c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(
    =O)Nc4cc(ccc4CC(=O)O)C#N    		 [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanophenyl]acetic acid
    30980 OFE 40 Fe O InChI=1S/Fe.O;
    UQSXHKLRYXJYBZ-UHFFFAOYSA-N    		 O=[Fe]; [Fe]=O Iron(II) oxide;
    ferrous oxide
    30981 OFF
    CHEMBL1234956
    DB08322
    ZINC000013339564    		 1 C23 H20 O10 InChI=1S/C23H20O10/c24-16
    -7-1-14(2-8-16)5-11-20(28
    )32-18(13-19(26)27)22(23(
    30)31)33-21(29)12-6-15-3-
    9-17(25)10-4-15/h1-12,18,
    22,24-25H,13H2,(H,26,27)(
    H,30,31)/b11-5+,12-6+/t18
    -,22+/m0/s1;
    VJLMRHSHSNLOGC-NOPZTHQXSA-N    		 O=C(O)C(OC(=O)\C=C\c1ccc(O)cc1)C(OC(=O)/
    C=C/c2ccc(O)cc2)CC(=O)O; OC(=O)C[C@H](OC
    (=O)/C=C/c1ccc(O)cc1)[C@@H](OC(=O)\C=C\c
    2ccc(O)cc2)C(O)=O; OC(=O)C[CH](OC(=O)C=C
    c1ccc(O)cc1)[CH](OC(=O)C=Cc2ccc(O)cc2)C(
    O)=O; c1cc(ccc1C=CC(=O)OC(CC(=O)O)C(C(=O
    )O)OC(=O)C=Cc2ccc(cc2)O)O; c1cc(ccc1\C=C
    \C(=O)O[C@@H](CC(=O)O)[C@H](C(=O)O)OC(=O
    )\C=C\c2ccc(cc2)O)O    		 2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID;
    2,3-BIS((E)-3-(4-HYDROXYPHENYL)ACRYLOYLOXY)PENTANEDIOIC ACID
    30982 OFG
    CHEMBL3128074
    ZINC000095921382    		 1 C19 H18 F N7 O InChI=1S/C19H18FN7O/c1-11
    -16(10-23-26-11)13-7-18(1
    9(21)22-9-13)28-12(2)15-8
    -14(20)3-4-17(15)27-24-5-
    6-25-27/h3-10,12H,1-2H3,(
    H2,21,22)(H,23,26)/t12-/m
    1/s1;
    PYGCMVOPOMFFCX-GFCCVEGCSA-N    		 C[CH](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc
    3n4nccn4; C[C@@H](Oc1cc(cnc1N)c2c[nH]nc2
    C)c3cc(F)ccc3n4nccn4; Cc1c(c[nH]n1)c2cc(
    c(nc2)N)OC(C)c3cc(ccc3n4nccn4)F; Cc1c(c[
    nH]n1)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3n4n
    ccn4)F; Fc1cc(c(cc1)n2nccn2)C(Oc4cc(c3cn
    nc3C)cnc4N)C    		 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine
    30983 OFH 5 C23 H24 Cl F6 N3 O5 S InChI=1S/C23H24ClF6N3O5S/
    c1-12(22(25,26)27)38-13-2
    -3-17(15(24)8-13)39(36,37
    )14-9-16(18(34)32-20(11-3
    1)4-5-20)33(10-14)19(35)2
    1(6-7-21)23(28,29)30/h2-3
    ,8,11-12,14,16,31H,4-7,9-
    10H2,1H3,(H,32,34)/b31-11
    +/t12-,14+,16-/m0/s1;
    FXRUMLCPKBCVCA-YDWYZIHQSA-N    		 [H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(
    =O)C3(CC3)C(F)(F)F)S(=O)(=O)c4ccc(cc4Cl)
    O[C@@H](C)C(F)(F)F; CC(C(F)(F)F)Oc1ccc(c
    (c1)Cl)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3)C(
    F)(F)F)C(=O)NC4(CC4)C=N; C[C@H](Oc1ccc(c
    (Cl)c1)[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=
    O)C3(CC3)C(F)(F)F)C(=O)NC4(CC4)C=N)C(F)(
    F)F; O=S(=O)(c1ccc(OC(C)C(F)(F)F)cc1Cl)C
    4CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C3(C(F)(
    F)F)CC3)C4; C[CH](Oc1ccc(c(Cl)c1)[S](=O)
    (=O)[CH]2C[CH](N(C2)C(=O)C3(CC3)C(F)(F)F
    )C(=O)NC4(CC4)C=N)C(F)(F)F    		 (4R)-4-[(2-chloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide
    30984 OFI
    CHEMBL1082237
    ZINC000044460258    		 1 C17 H17 N3 O2 InChI=1S/C17H17N3O2/c1-2-
    3-16(22)18-17-14-9-6-12(1
    0-15(14)19-20-17)11-4-7-1
    3(21)8-5-11/h4-10,21H,2-3
    H2,1H3,(H2,18,19,20,22);
    VCIZMGNKKFEEHA-UHFFFAOYSA-N    		 CCCC(=O)Nc1n[nH]c2cc(ccc12)c3ccc(O)cc3;
    CCCC(=O)Nc1c2ccc(cc2[nH]n1)c3ccc(cc3)O    		 N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]butanamide
    30985 OFJ
    CHEMBL4454174    		 5 C22 H18 N6 O5 InChI=1S/C22H18N6O5/c23-1
    7(29)12-5-6-14(21(32)33)1
    5(8-12)26-19(30)11-3-1-10
    (2-4-11)7-13-9-25-18-16(1
    3)20(31)28-22(24)27-18/h1
    -6,8-9H,7H2,(H2,23,29)(H,
    26,30)(H,32,33)(H4,24,25,
    27,28,31);
    ZFQOKUXSWWJOFS-UHFFFAOYSA-N    		 NC(=O)c1ccc(C(O)=O)c(NC(=O)c2ccc(Cc3c[nH
    ]c4N=C(N)NC(=O)c34)cc2)c1; c14c(c(cn1)Cc
    2ccc(cc2)C(Nc3c(C(=O)O)ccc(C(N)=O)c3)=O)
    C(NC(=N4)N)=O; c1cc(ccc1Cc2c[nH]c3c2C(=O
    )NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)C(=O)N    		 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-carbamoylbenzoic acid
    30986 OFK 2 C15 H12 N2 O InChI=1S/C15H12N2O/c1-11(
    18)14-10-13(12-6-3-2-4-7-
    12)15-16-8-5-9-17(14)15/h
    2-10H,1H3;
    FPBCLTMMKANZAZ-UHFFFAOYSA-N    		 CC(=O)c1cc(c2n1cccn2)c3ccccc3; CC(=O)c1c
    c(c2ccccc2)c3ncccn13    		 1-(8-phenylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
    30987 OFL
    DB02179
    ZINC000002046924    		 1 C14 H10 F3 N O2 InChI=1S/C14H10F3NO2/c15-
    14(16,17)10-6-2-4-8-12(10
    )18-11-7-3-1-5-9(11)13(19
    )20/h1-8,18H,(H,19,20);
    ONKHJNFXJDEMNQ-UHFFFAOYSA-N    		 FC(F)(F)c2ccccc2Nc1c(C(=O)O)cccc1; c1ccc
    (c(c1)C(=O)O)Nc2ccccc2C(F)(F)F; OC(=O)c1
    ccccc1Nc2ccccc2C(F)(F)F    		 O-TRIFLUOROMETHYLPHENYL ANTHRANILIC ACID
    30988 OFM
    ZINC000098209262    		 0 C24 H24 N4 O6 InChI=1S/C24H24N4O6/c1-14
    -21(27-24(33,34-14)19(25)
    12-15-5-3-2-4-6-15)22-26-
    18(23(32)28(22)13-20(30)3
    1)11-16-7-9-17(29)10-8-16
    /h2-11,14,19,29,33H,12-13
    ,25H2,1H3,(H,30,31)/b18-1
    1-/t14-,19+,24-/m1/s1;
    WUYHWZHRZZMOJP-MQDAGFNLSA-N    		 C[C@@H]1C(=N[C@](O1)([C@H](Cc2ccccc2)N)O
    )C3=N/C(=C\c4ccc(cc4)O)/C(=O)N3CC(=O)O;
    C[CH]1O[C](O)(N=C1C2=NC(=Cc3ccc(O)cc3)C(
    =O)N2CC(O)=O)[CH](N)Cc4ccccc4; CC1C(=NC(
    O1)(C(Cc2ccccc2)N)O)C3=NC(=Cc4ccc(cc4)O)
    C(=O)N3CC(=O)O; C[C@H]1O[C@@](O)(N=C1C2=
    N\C(=C/c3ccc(O)cc3)C(=O)N2CC(O)=O)[C@@H]
    (N)Cc4ccccc4; O=C(O)CN2C(=N/C(=C\c1ccc(O
    )cc1)C2=O)C3=NC(O)(OC3C)C(N)Cc4ccccc4    		 [(4Z)-2-{(2R,5R)-2-[(1S)-1-amino-2-phenylethyl]-2-hydroxy-5-methyl-2,5-dihydro-1,3-oxazol-4-yl}-4-(4-hydroxybenzylidene )-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid;
    PEPTIDE DERIVED CHROMOPHORE
    30989 OFN 2 C41 H72 N7 O18 P3 S InChI=1S/C41H72N7O18P3S/c
    1-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-18-19-29(49)
    24-32(51)70-23-22-43-31(5
    0)20-21-44-39(54)36(53)41
    (2,3)26-63-69(60,61)66-68
    (58,59)62-25-30-35(65-67(
    55,56)57)34(52)40(64-30)4
    8-28-47-33-37(42)45-27-46
    -38(33)48/h27-28,30,34-36
    ,40,52-53H,4-26H2,1-3H3,(
    H,43,50)(H,44,54)(H,58,59
    )(H,60,61)(H2,42,45,46)(H
    2,55,56,57)/t30-,34-,35-,
    36+,40-/m1/s1;
    FYBVHNZJDVUVLJ-IBYUJNRCSA-N    		 CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCN
    C(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C
    (C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O; CCC
    CCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=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; CCCCCCCCCCCCCCCCCC(
    =O)CC(=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)n2cnc3c(N)ncnc23; C
    CCCCCCCCCCCCCCCCC(=O)CC(=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)n2cnc3c2ncnc
    3N)O)OP(=O)(O)O)O    		 ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneicosanethioate
    30990 OFO 7 Fe2 H O2 InChI=1S/2Fe.H2O.O/h;;1H2
    ;/q;+1;;/p-1;
    HLBQEWFJZLSCMX-UHFFFAOYSA-M    		 O[Fe]O[Fe] HYDROXY DIIRON-OXO MOIETY
    30991 OFQ 2 C11 H19 N O InChI=1S/C11H19NO/c12-11(
    6-13)9-2-7-1-8(4-9)5-10(1
    1)3-7/h7-10,13H,1-6,12H2/
    t7-,8+,9-,10+,11-;
    JNAKWHJSIJOZFK-HQUNYVMJSA-N    		 NC1(CO)C2CC3CC(C2)CC1C3; C1C2CC3CC1CC(C2
    )C3(CO)N    		 (2-azanyl-2-adamantyl)methanol
    30992 OFR 2 C21 H23 N3 O4 InChI=1S/C21H23N3O4/c1-5-
    11-28-20(26)15-13(4)22-18
    -17(19(25)23-21(27)24(18)
    6-2)16(15)14-9-7-12(3)8-1
    0-14/h5,7-10,16,22H,1,6,1
    1H2,2-4H3,(H,23,25,27)/t1
    6-/m1/s1;
    WWSMMSQOAGMCFL-MRXNPFEDSA-N    		 O=C(OCC=C)C1=C(C)NC2=C(C1c1ccc(C)cc1)C(=
    O)NC(=O)N2CC; CCN1C2=C([C@@H](C(=C(N2)C)
    C(=O)OCC=C)c3ccc(cc3)C)C(=O)NC1=O; CCN1C
    (=O)NC(=O)C2=C1NC(=C([CH]2c3ccc(C)cc3)C(
    =O)OCC=C)C; CCN1C2=C(C(C(=C(N2)C)C(=O)OC
    C=C)c3ccc(cc3)C)C(=O)NC1=O; CCN1C(=O)NC(
    =O)C2=C1NC(=C([C@H]2c3ccc(C)cc3)C(=O)OCC
    =C)C    		 prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
    30993 OFT
    ZINC000095921240    		 2 C20 H20 N4 O4 S InChI=1S/C20H20N4O4S/c1-3
    -24(4-2)29(27,28)12-9-10-
    16-14(11-12)17(20(25)22-1
    6)19-18(23-26)13-7-5-6-8-
    15(13)21-19/h5-11,21,26H,
    3-4H2,1-2H3,(H,22,25)/b19
    -17-,23-18+;
    ZZYLNEHSVPINPK-LCLDVOFVSA-N    		 CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=C3C(=NO)c4
    ccccc4N3)C(=O)N2; CCN(CC)S(=O)(=O)c1ccc2
    c(c1)/C(=C/3\C(=N\O)\c4ccccc4N3)/C(=O)N2
    ; CCN(CC)[S](=O)(=O)c1ccc2NC(=O)C(=C3Nc4
    ccccc4C3=NO)c2c1; O=S(=O)(c1cc\2c(cc1)NC
    (=O)C/2=C4\C(=N\O)\c3ccccc3N4)N(CC)CC; C
    CN(CC)[S](=O)(=O)c1ccc2NC(=O)C(=C/3Nc4cc
    ccc4C/3=N/O)/c2c1    		 (3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
    30994 OFU 5 C23 H28 N7 O2 S InChI=1S/C23H27N7O2S/c1-1
    3(15-6-5-11-30(15)3)31-17
    -8-10-26-20(27-17)21-28-2
    2(32-29-21)23(2)9-4-7-16-
    18(23)14(12-24)19(25)33-1
    6/h8,10,13,15H,4-7,9,11,2
    5H2,1-3H3/p+1/t13-,15-,23
    -/m0/s1;
    MIUFORKWYHBPRW-HMFCALDFSA-O    		 CC(C1CCC[NH+]1C)Oc2ccnc(n2)c3nc(on3)C4(C
    CCc5c4c(c(s5)N)C#N)C; C[C@@H]([C@@H]1CCC
    [NH+]1C)Oc2ccnc(n2)c3nc(on3)[C@]4(CCCc5c
    4c(c(s5)N)C#N)C; C[C@H](Oc1ccnc(n1)c2noc
    (n2)[C@@]3(C)CCCc4sc(N)c(C#N)c34)[C@@H]5
    CCC[NH+]5C; C[CH](Oc1ccnc(n1)c2noc(n2)[C
    ]3(C)CCCc4sc(N)c(C#N)c34)[CH]5CCC[NH+]5C    		 (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
    30995 OFW 1 C26 H35 N5 O6 S InChI=1S/C26H35N5O6S/c1-2
    5(24(34)29-14-26(27)18-9-
    16-8-17(11-18)12-19(26)10
    -16)15-30(6-7-37-25)38(35
    ,36)20-2-3-21(28-13-20)31
    -22(32)4-5-23(31)33/h2-3,
    13,16-19H,4-12,14-15,27H2
    ,1H3,(H,29,34)/t16-,17+,1
    8-,19+,25-,26-/m1/s1;
    ATTLLTNWPUGOFW-CBZUIJCKSA-N    		 C[C@@]1(CN(CCO1)S(=O)(=O)c2ccc(nc2)N3C(=
    O)CCC3=O)C(=O)NCC4(C5CC6CC(C5)CC4C6)N; C
    C1(CN(CCO1)S(=O)(=O)c2ccc(nc2)N3C(=O)CCC
    3=O)C(=O)NCC4(C5CC6CC(C5)CC4C6)N; C[C]1(
    CN(CCO1)[S](=O)(=O)c2ccc(nc2)N3C(=O)CCC3
    =O)C(=O)NCC4(N)C5CC6CC(C5)CC4C6; C[C@@]1
    (CN(CCO1)[S](=O)(=O)c2ccc(nc2)N3C(=O)CCC
    3=O)C(=O)NCC4(N)C5CC6CC(C5)CC4C6    		 (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide
    30996 OFX 1 C20 H21 N7 O InChI=1S/C20H21N7O/c1-25(
    2)16-7-9-17(10-8-16)26(13
    -15-11-12-21-22-15)20(28)
    14-27-19-6-4-3-5-18(19)23
    -24-27/h3-12H,13-14H2,1-2
    H3,(H,21,22);
    NAUKDTRKBNSCDS-UHFFFAOYSA-N    		 O=C(Cn1nnc2ccccc21)N(Cc1ccn[NH]1)c1ccc(c
    c1)N(C)C; CN(C)c1ccc(cc1)N(Cc2[nH]ncc2)C
    (=O)Cn3nnc4ccccc34; CN(C)c1ccc(cc1)N(Cc2
    ccn[nH]2)C(=O)Cn3c4ccccc4nn3    		 2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)phenyl]-N-[(1H-pyrazol-5-yl)methyl]acetamide
    30997 OFZ 1 C14 H25 N3 InChI=1S/C14H25N3/c1-2-16
    -14(15)17-8-13-11-4-9-3-1
    0(6-11)7-12(13)5-9/h9-13H
    ,2-8H2,1H3,(H3,15,16,17)/
    t9-,10+,11-,12+,13-;
    GKPMCHKJTWWYLH-FOPUMGAHSA-N    		 CCNC(=N)NCC1C2CC3CC(C2)CC1C3; [H]/N=C(\N
    CC)/NCC1C2CC3CC(C2)CC1C3    		 1-(2-adamantylmethyl)-3-ethyl-guanidine
    30998 OG1
    CHEMBL4565065    		 5 C22 H16 N6 O4 InChI=1S/C22H16N6O4/c23-9
    -12-3-6-15(21(31)32)16(8-
    12)26-19(29)13-4-1-11(2-5
    -13)7-14-10-25-18-17(14)2
    0(30)28-22(24)27-18/h1-6,
    8,10H,7H2,(H,26,29)(H,31,
    32)(H4,24,25,27,28,30);
    MEWIMDIPLNOYGN-UHFFFAOYSA-N    		 c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)
    Nc4cc(ccc4C(=O)O)C#N; c14c(c(cn1)Cc2ccc(
    cc2)C(Nc3cc(ccc3C(=O)O)C#N)=O)C(=O)NC(=N
    4)N; NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc
    (ccc4C(O)=O)C#N)c2C(=O)N1    		 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanobenzoic acid
    30999 OG2 1 C13 H23 N3 InChI=1S/C13H23N3/c1-2-15
    -12(14)16-13-6-9-3-10(7-1
    3)5-11(4-9)8-13/h9-11H,2-
    8H2,1H3,(H3,14,15,16)/t9-
    ,10+,11-,13-;
    VGBFQSVFIIHEDN-DNSLJTBWSA-N    		 CCNC(=N)NC12CC3CC(C1)CC(C3)C2; [H]/N=C(\
    NCC)/NC12CC3CC(C1)CC(C3)C2; CCNC(=N)NC12
    CC3CC(CC(C3)C1)C2    		 1-(1-adamantyl)-3-ethyl-guanidine
    31000 OG3
    ZINC000002047916    		 1 C8 H10 Cl N InChI=1S/C8H10ClN/c1-6(10
    )7-2-4-8(9)5-3-7/h2-6H,10
    H2,1H3/t6-/m1/s1;
    PINPOEWMCLFRRB-ZCFIWIBFSA-N    		 C[C@H](c1ccc(cc1)Cl)N; C[C@@H](N)c1ccc(C
    l)cc1; C[CH](N)c1ccc(Cl)cc1; CC(c1ccc(cc
    1)Cl)N    		 (1~{R})-1-(4-chlorophenyl)ethanamine;
    (R)-1-(4-chlorophenyl)ethan-1-amine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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