SEQ2FUN

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

  • Click # to view 2D diagram of the ligand.
  • 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 ";".

    • << < 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    35601 O7X
    CHEMBL5434266    		 8 C25 H21 N O9 S2 InChI=1S/C25H21NO9S2/c27-
    17-2-1-3-19(11-17)36(32,3
    3)18-7-4-15(5-8-18)14-26-
    37(34,35)25-13-24(31)23(3
    0)12-20(25)16-6-9-21(28)2
    2(29)10-16/h1-13,26-31H,1
    4H2;
    OWFVZEKCACEGQA-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O
    )c3cc(c(cc3c4ccc(c(c4)O)O)O)O)O; Oc1cccc
    (c1)[S](=O)(=O)c2ccc(CN[S](=O)(=O)c3cc(O
    )c(O)cc3c4ccc(O)c(O)c4)cc2; O=S(=O)(NCc1
    ccc(cc1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)
    cc1c1ccc(O)c(O)c1    		 (1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
    35602 O7Y 0 C38 H43 N5 O9 InChI=1S/C38H43N5O9/c1-23
    -8-6-14-39-33(46)13-12-24
    (2)35(25(3)21-51-38(49)42
    -32-17-26-9-4-5-10-27(26)
    20-40-32)52-37(48)31-11-7
    -15-43(31)36(47)30-22-50-
    34(41-30)19-29(45)18-28(4
    4)16-23/h4-6,8-10,12-13,1
    6-17,20,22,24-25,28,31,35
    ,44H,7,11,14-15,18-19,21H
    2,1-3H3,(H,39,46)(H,40,42
    ,49)/b8-6+,13-12+,23-16+/
    t24-,25-,28-,31-,35+/m1/s
    1;
    TZVIVTYQVAVLJC-GLOMSVDJSA-N    		 C2(=CC(O)CC(Cc1nc(co1)C(N5C(C(OC(C(C=CC(
    NCC=C2)=O)C)C(C)COC(Nc3ncc4c(c3)cccc4)=O
    )=O)CCC5)=O)=O)C; CC1C=CC(=O)NCC=CC(=CC(
    CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(=O)OC1C(C)
    COC(=O)Nc4cc5ccccc5cn4)O)C; C[CH](COC(=O
    )Nc1cc2ccccc2cn1)[CH]3OC(=O)[CH]4CCCN4C(
    =O)c5coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C
    =C[CH]3C)n5; C[C@H](COC(=O)Nc1cc2ccccc2c
    n1)[C@H]3OC(=O)[C@H]4CCCN4C(=O)c5coc(CC(
    =O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H
    ]3C)n5; C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C
    @H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=
    O)O[C@@H]1[C@H](C)COC(=O)Nc4cc5ccccc5cn4
    )O)/C    		 (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
    35603 O7Z
    CHEMBL1406302    		 2 C17 H18 Cl2 O4 InChI=1S/C17H18Cl2O4/c1-1
    7(10-4-2-3-5-10)7-9-6-11(
    23-8-12(20)21)14(18)15(19
    )13(9)16(17)22/h6,10H,2-5
    ,7-8H2,1H3,(H,20,21);
    RNOJGTHBMJBOSP-UHFFFAOYSA-N    		 CC1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CC
    CC3; CC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O
    )C3CCCC3    		 2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid;
    indanyloxyacetic acid-94;
    IAA-94
    35604 O80
    ZINC000584905634    		 2 C17 H17 F3 N2 InChI=1S/C17H17F3N2/c1-21
    (2)10-12-7-8-16-14(9-12)1
    3-5-3-4-6-15(13)22(16)11-
    17(18,19)20/h3-9H,10-11H2
    ,1-2H3;
    FRGFVBVPVDCZLO-UHFFFAOYSA-N    		 CN(C)Cc1ccc2c(c1)c3ccccc3n2CC(F)(F)F; CN
    (C)Cc1ccc2n(CC(F)(F)F)c3ccccc3c2c1; c12n
    (c3c(c1cccc2)cc(cc3)CN(C)C)CC(F)(F)F    		 N,N-dimethyl-1-[9-(2,2,2-trifluoroethyl)-9H-carbazol-3-yl]methanamine
    35605 O81
    CHEMBL4293256
    ZINC000095630287    		 4 C6 H19 O27 P7 InChI=1S/C6H19O27P7/c7-34
    (8,9)27-1-2(28-35(10,11)1
    2)4(30-37(16,17)18)6(32-4
    0(25,26)33-39(22,23)24)5(
    31-38(19,20)21)3(1)29-36(
    13,14)15/h1-6H,(H,25,26)(
    H2,7,8,9)(H2,10,11,12)(H2
    ,13,14,15)(H2,16,17,18)(H
    2,19,20,21)(H2,22,23,24)/
    t1-,2-,3+,4-,5-,6-/m1/s1;
    UPHPWXPNZIOZJL-UOTPTPDRSA-N    		 O[P](O)(=O)O[C@@H]1[C@@H](O[P](O)(O)=O)[
    C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P
    ](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](
    O)(O)=O; O[P](O)(=O)O[CH]1[CH](O[P](O)(O
    )=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[
    P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O
    )(O)=O; C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O
    )O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)
    (O)O)OP(=O)(O)O; [C@H]1([C@H](C([C@@H]([
    C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
    )OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O
    )O; OP(OP(OC1C(C(C(C(OP(O)(O)=O)C1OP(O)(
    O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)(O
    )=O)(O)=O    		 (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
    35606 O82
    ZINC000032779360    		 2 C16 H17 F N2 InChI=1S/C16H17FN2/c1-18-
    11-12-6-7-16-14(10-12)13-
    4-2-3-5-15(13)19(16)9-8-1
    7/h2-7,10,18H,8-9,11H2,1H
    3;
    QBECHPJOWHCRPY-UHFFFAOYSA-N    		 CNCc1ccc2c(c1)c3ccccc3n2CCF; CNCc1ccc2n(
    CCF)c3ccccc3c2c1; c12n(c3c(c1cccc2)cc(cc
    3)CNC)CCF    		 1-[9-(2-fluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine
    35607 O83
    ZINC000584905642    		 2 C16 H16 F2 N2 InChI=1S/C16H16F2N2/c1-19
    -9-11-6-7-15-13(8-11)12-4
    -2-3-5-14(12)20(15)10-16(
    17)18/h2-8,16,19H,9-10H2,
    1H3;
    RDPWHUKZFUEICI-UHFFFAOYSA-N    		 CNCc1ccc2n(CC(F)F)c3ccccc3c2c1; c12n(c3c
    (c1cccc2)cc(cc3)CNC)CC(F)F; CNCc1ccc2c(c
    1)c3ccccc3n2CC(F)F    		 1-[9-(2,2-difluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine
    35608 O84 3 C19 H22 N2 O11 P2 InChI=1S/C19H22N2O11P2/c2
    2-17-12(5-4-8-33(24,25)26
    )10-21(18(23)20-17)16-9-1
    4-15(31-16)11-30-19(32-14
    ,34(27,28)29)13-6-2-1-3-7
    -13/h1-7,10,14-16H,8-9,11
    H2,(H,20,22,23)(H2,24,25,
    26)(H2,27,28,29)/b5-4+/t1
    4-,15-,16-,19-/m1/s1;
    TZXVMSWLUKAZDT-PDBOZARJSA-N    		 c1ccc(cc1)[C@]2(OC[C@@H]3[C@H](O2)C[C@@H
    ](O3)N4C=C(C(=O)NC4=O)/C=C/CP(=O)(O)O)P(
    =O)(O)O; O[P](O)(=O)CC=CC1=CN([CH]2C[CH]
    3O[C](OC[CH]3O2)(c4ccccc4)[P](O)(O)=O)C(
    =O)NC1=O; c1ccc(cc1)C2(OCC3C(O2)CC(O3)N4
    C=C(C(=O)NC4=O)C=CCP(=O)(O)O)P(=O)(O)O;
    O[P](O)(=O)C\C=C\C1=CN([C@H]2C[C@H]3O[C@
    ](OC[C@H]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)
    NC1=O    		 [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-[(~{E})-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid
    35609 O85 1 C10 H12 F N O S InChI=1S/C10H12FNOS/c1-12
    (5-6-14)10(13)8-3-2-4-9(1
    1)7-8/h2-4,7,14H,5-6H2,1H
    3;
    LDKKTSNZLWHURK-UHFFFAOYSA-N    		 CN(CCS)C(=O)c1cccc(c1)F; CN(CCS)C(=O)c1c
    ccc(F)c1    		 3-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
    35610 O86 1 C20 H18 Cl N3 O3 S InChI=1S/C20H18ClN3O3S/c2
    1-17-12-18(24-20(23-17)28
    -13-19(25)26)22-15-7-4-8-
    16(11-15)27-10-9-14-5-2-1
    -3-6-14/h1-8,11-12H,9-10,
    13H2,(H,25,26)(H,22,23,24
    );
    SWNYGRWXDONBNB-UHFFFAOYSA-N    		 OC(=O)CSc1nc(Cl)cc(Nc2cccc(OCCc3ccccc3)c
    2)n1; c1ccc(cc1)CCOc2cccc(c2)Nc3cc(nc(n3
    )SCC(=O)O)Cl    		 2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid
    35611 O87
    CHEMBL1498723
    ZINC000013598230    		 1 C21 H18 F3 N3 O2 InChI=1S/C21H18F3N3O2/c22
    -21(23,24)14-4-3-5-15(12-
    14)26-8-10-27(11-9-26)20(
    29)17-13-19(28)25-18-7-2-
    1-6-16(17)18/h1-7,12-13H,
    8-11H2,(H,25,28);
    NKHDYQSOEVSMNT-UHFFFAOYSA-N    		 O=C(C1=CC(=O)Nc2ccccc21)N1CCN(CC1)c1cc(c
    cc1)C(F)(F)F; FC(F)(F)c1cccc(c1)N2CCN(CC
    2)C(=O)C3=CC(=O)Nc4ccccc34; c1ccc2c(c1)C
    (=CC(=O)N2)C(=O)N3CCN(CC3)c4cccc(c4)C(F)
    (F)F    		 4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}quinolin-2(1H)-one
    35612 O88
    CHEMBL5435675    		 8 C19 H17 N O8 S2 InChI=1S/C19H17NO8S2/c21-
    16-7-5-14(9-18(16)23)29(2
    5,26)13-3-1-12(2-4-13)11-
    20-30(27,28)15-6-8-17(22)
    19(24)10-15/h1-10,20-24H,
    11H2;
    ZBQJJGXTFOWIRF-UHFFFAOYSA-N    		 c1cc(ccc1CNS(=O)(=O)c2ccc(c(c2)O)O)S(=O)
    (=O)c3ccc(c(c3)O)O; Oc1ccc(cc1O)[S](=O)(
    =O)NCc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3
    ; Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(cc1)S(=O)
    (=O)c1cc(O)c(O)cc1    		 N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3,4-dihydroxybenzene-1-sulfonamide
    35613 O89 0 C18 H20 N3 S InChI=1S/C18H20N3S/c1-13-
    5-10-16-17(11-13)22-18(21
    (16)4)19-12-14-6-8-15(9-7
    -14)20(2)3/h5-12H,1-4H3/q
    +1;
    YMJKNBJZXPYPNA-UHFFFAOYSA-N    		 Cc1ccc2c(c1)sc([n+]2C)/N=C/c3ccc(cc3)N(C
    )C; Cc1ccc2c(c1)sc([n+]2C)N=Cc3ccc(cc3)N
    (C)C; CN(C)c1ccc(cc1)C=Nc2sc3cc(C)ccc3[n
    +]2C    		 4-[(~{E})-(3,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-~{N},~{N}-dimethyl-aniline
    35614 O8A
    CHEMBL1234899
    ZINC000058639005    		 1 C17 H14 F3 N3 O2 S InChI=1S/C17H14F3N3O2S/c1
    -9-21-12-8-11(25-17(18,19
    )20)4-5-13(12)23(9)15-7-6
    -14(26-15)16(24)22-10-2-3
    -10/h4-8,10H,2-3H2,1H3,(H
    ,22,24);
    ACFOZQUWTKSSQQ-UHFFFAOYSA-N    		 Cc1nc2cc(ccc2n1c3ccc(s3)C(=O)NC4CC4)OC(F
    )(F)F; Cc1nc2cc(OC(F)(F)F)ccc2n1c3sc(cc3
    )C(=O)NC4CC4; FC(F)(F)Oc4cc3nc(n(c1sc(cc
    1)C(=O)NC2CC2)c3cc4)C    		 N-cyclopropyl-5-[2-methyl-5-(trifluoromethoxy)-1H-benzimidazol-1-yl]thiophene-2-carboxamide
    35615 O8B
    CHEMBL1612418
    ZINC000000843683    		 1 C22 H20 N4 O2 InChI=1S/C22H20N4O2/c1-15
    -7-10-18(11-8-15)26-24-19
    -12-9-17(13-20(19)25-26)2
    3-22(27)14-28-21-6-4-3-5-
    16(21)2/h3-13H,14H2,1-2H3
    ,(H,23,27);
    LKAZLKLHUAIYCE-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2nc3ccc(cc3n2)NC(=O)COc4cccc
    c4C; Cc1ccc(cc1)n2nc3ccc(NC(=O)COc4ccccc
    4C)cc3n2; O=C(Nc1ccc2nn(nc2c1)c3ccc(cc3)
    C)COc4ccccc4C    		 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamide
    35616 O8C
    CHEMBL482278
    ZINC000000159092    		 2 C8 H7 N O InChI=1S/C8H7NO/c1-10-8-4
    -2-7(6-9)3-5-8/h2-5H,1H3;
    XDJAAZYHCCRJOK-UHFFFAOYSA-N    		 COc1ccc(cc1)C#N 4-methoxybenzenecarbonitrile
    35617 O8D 0 C30 H39 N3 O7 InChI=1S/C30H39N3O7/c1-5-
    8-21-11-12-26(36)31-13-6-
    9-20(4)15-22(34)16-23(35)
    17-27-32-24(18-39-27)29(3
    7)33-14-7-10-25(33)30(38)
    40-28(21)19(2)3/h5-6,9,11
    -12,15,18-19,21-22,25,28,
    34H,1,7-8,10,13-14,16-17H
    2,2-4H3,(H,31,36)/b9-6+,1
    2-11+,20-15+/t21-,22-,25-
    ,28-/m1/s1;
    KIBQNEPECLKTQL-NJRJPMQWSA-N    		 CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(CC(
    =O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1CC=C)
    n3; CC1=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C
    (=O)OC(C(C=CC(=O)NCC=C1)CC=C)C(C)C)O; C/
    C/1=C\[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C
    @@H]3C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC\C=
    C1)CC=C)C(C)C)O; CC(C)[C@H]1OC(=O)[C@H]2
    CCCN2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(C)/C
    =C/CNC(=O)/C=C/[C@H]1CC=C)n3; C2(CC(Cc1n
    c(co1)C(N3C(C(OC(C(C)C)C(C=CC(=O)NCC=CC(
    =C2)C)C/C=C)=O)CCC3)=O)=O)O    		 (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-12-methyl-3-(propan-2-yl)-4-(prop-2-en-1-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
    35618 O8F
    CHEMBL5434674    		 8 C25 H21 N O10 S2 InChI=1S/C25H21NO10S2/c27
    -19-7-3-15(9-21(19)29)18-
    11-23(31)24(32)12-25(18)3
    8(35,36)26-13-14-1-4-16(5
    -2-14)37(33,34)17-6-8-20(
    28)22(30)10-17/h1-12,26-3
    2H,13H2;
    NNIYBSBWFCKKLS-UHFFFAOYSA-N    		 c1cc(ccc1CNS(=O)(=O)c2cc(c(cc2c3ccc(c(c3
    )O)O)O)O)S(=O)(=O)c4ccc(c(c4)O)O; O=S(=O
    )(NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1
    cc(O)c(O)cc1c1ccc(O)c(O)c1; Oc1ccc(cc1O)
    c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S]
    (=O)(=O)c4ccc(O)c(O)c4    		 (1P)-N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
    35619 O8G
    CHEMBL1234900
    ZINC000058631872    		 1 C13 H14 N6 O2 S InChI=1S/C13H14N6O2S/c14-
    18-15-8-11(20)19-5-3-9(4-
    6-19)13-16-12(17-21-13)10
    -2-1-7-22-10/h1-2,7,9H,3-
    6,8H2;
    RJFYHVFZGWNOBV-UHFFFAOYSA-N    		 [N-]=[N+]=NCC(=O)N1CCC(CC1)c2onc(n2)c3sc
    cc3; c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CN
    =[N+]=[N-]; [N-]=[N+]=N\CC(=O)N3CCC(c1on
    c(n1)c2sccc2)CC3    		 1-(azidoacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine;
    2-azido-1-[4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidin-1-yl]-ethanone
    35620 O8H
    CHEMBL1234901
    ZINC000058638413    		 1 C22 H22 I N7 O4 S2 InChI=1S/C22H22IN7O4S2/c2
    3-16-3-5-18(6-4-16)36(32,
    33)24-12-17-13-30(28-26-1
    7)14-20(31)29-9-7-15(8-10
    -29)22-25-21(27-34-22)19-
    2-1-11-35-19/h1-6,11,13,1
    5,24H,7-10,12,14H2;
    WXICWMCKWJCJBV-UHFFFAOYSA-N    		 c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)Cn4cc(n
    n4)CNS(=O)(=O)c5ccc(cc5)I; Ic1ccc(cc1)S(
    =O)(=O)NCc2nnn(c2)CC(=O)N5CCC(c3onc(n3)c
    4sccc4)CC5; Ic1ccc(cc1)[S](=O)(=O)NCc2cn
    (CC(=O)N3CCC(CC3)c4onc(n4)c5sccc5)nn2    		 4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]benzenesulfonamide
    35621 O8I 12 C7 H11 N O4 InChI=1S/C7H11NO4/c1-3-5(
    9)6(8-11)7(10)12-4-2/h11H
    ,3-4H2,1-2H3/b8-6-;
    FOGXVRUMMPWXRL-VURMDHGXSA-N    		 CCOC(=O)\C(=N/O)C(=O)CC; CCOC(=O)C(=NO)C
    (=O)CC; CCC(=O)/C(=N/O)/C(=O)OCC; CCC(=O
    )C(=NO)C(=O)OCC    		 ethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-pentanoate;
    ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate
    35622 O8J
    CHEMBL2105600    		 0 C28 H37 N3 O7 InChI=1S/C28H37N3O7/c1-17
    (2)26-19(4)9-10-24(34)29-
    11-5-7-18(3)13-20(32)14-2
    1(33)15-25-30-22(16-37-25
    )27(35)31-12-6-8-23(31)28
    (36)38-26/h5,7,9-10,13,16
    -17,19-20,23,26,32H,6,8,1
    1-12,14-15H2,1-4H3,(H,29,
    34)/b7-5+,10-9+,18-13+/t1
    9-,20-,23-,26-/m1/s1;
    JOOMGSFOCRDAHL-WPZKFCHQSA-N    		 CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C
    C(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C
    @H]1C)n3; C2(=CC(CC(Cc1nc(co1)C(N3C(C(=O
    )OC(C(C=CC(NCC=C2)=O)C)C(C)C)CCC3)=O)=O)
    O)C; CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(c
    o2)C(=O)N3CCCC3C(=O)OC1C(C)C)O)C; C[C@@H
    ]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2n
    c(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)
    C)O)/C; CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c
    3coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[C
    H]1C)n3    		 (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
    35623 O8K 0 C17 H28 O3 InChI=1S/C17H28O3/c1-13-1
    0-11-15(18)8-6-4-5-7-9-16
    (20-3)17(19)14(2)12-13/h7
    ,9,12,14,16-17,19H,4-6,8,
    10-11H2,1-3H3/b9-7+,13-12
    -/t14-,16+,17+/m1/s1;
    GNVGUUJMZICZND-YFFRELIDSA-N    		 CO[CH]1C=CCCCCC(=O)CCC(=C[CH](C)[CH]1O)C
    ; CC1C=C(CCC(=O)CCCCC=CC(C1O)OC)C; CO[C@
    H]1\C=C\CCCCC(=O)CCC(=C\[C@@H](C)[C@@H]1
    O)/C; C[C@@H]1/C=C(\CCC(=O)CCCC/C=C/[C@@
    H]([C@H]1O)OC)/C; O=C1CCCCC=CC(OC)C(O)C(
    C=C(CC1)C)C    		 (4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one
    35624 O8L 1 C18 H18 Cl N3 O3 InChI=1S/C18H18ClN3O3/c1-
    10-3-4-20-9-15(10)21-18(2
    4)11(2)12-5-13(19)7-14(6-
    12)25-17-8-16(23)22-17/h3
    -7,9,11,17H,8H2,1-2H3,(H,
    21,24)(H,22,23)/t11-,17+/
    m0/s1;
    NGODSAZXSLLARZ-APPDUMDISA-N    		 Cc1ccncc1NC(=O)C(C)c1cc(Cl)cc(OC2CC(=O)N
    2)c1; Cc1ccncc1NC(=O)[C@@H](C)c2cc(cc(c2
    )Cl)O[C@@H]3CC(=O)N3; C[C@H](C(=O)Nc1cnc
    cc1C)c2cc(Cl)cc(O[C@@H]3CC(=O)N3)c2; Cc1
    ccncc1NC(=O)C(C)c2cc(cc(c2)Cl)OC3CC(=O)N
    3; C[CH](C(=O)Nc1cnccc1C)c2cc(Cl)cc(O[CH
    ]3CC(=O)N3)c2    		 (2S)-2-(3-chloro-5-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-N-(4-methylpyridin-3-yl)propanamide
    35625 O8M
    CHEMBL460913
    ZINC000040393278    		 2 C14 H21 N7 O4 InChI=1S/C14H21N7O4/c1-6-
    19-9-12(16)17-5-18-13(9)2
    1(6)14-11(24)10(23)7(25-1
    4)3-20(2)4-8(15)22/h5,7,1
    0-11,14,23-24H,3-4H2,1-2H
    3,(H2,15,22)(H2,16,17,18)
    /t7-,10-,11-,14-/m1/s1;
    IRWBMXVMEDHEJW-FRJWGUMJSA-N    		 Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CC(=O)N)O
    )O)N; Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]
    ([C@H](O3)C[N@@](C)CC(=O)N)O)O)N; CN(C[C
    H]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc
    23)CC(N)=O; O=C(N)CN(C)CC3OC(n2c(nc1c(nc
    nc12)N)C)C(O)C3O; CN(C[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O)n2c(C)nc3c(N)ncnc23)CC(N)=O    		 2-[{[(2R,3S,4R,5R)-5-(6-amino-8-methyl-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)amino]acetamide;
    5'-[(carboxamidomethyl)methylamino]-5'-deoxy-8-methyladenosine
    35626 O8N
    CHEMBL1951714
    DB11220
    ZINC000008221075    		 1 C28 H58 O InChI=1S/C28H58O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17-18-19-20-21-22-
    23-24-25-26-27-28-29/h29H
    ,2-28H2,1H3;
    CNNRPFQICPFDPO-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCCCCO octacosan-1-ol
    35627 O8O
    CHEMBL5440938    		 8 C25 H19 N O10 S2 InChI=1S/C25H19NO10S2/c27
    -19-6-5-15(7-20(19)28)37(
    33,34)14-3-1-13(2-4-14)12
    -26-18-10-23(31)21(29)8-1
    6(18)17-9-22(30)24(32)11-
    25(17)38(26,35)36/h1-11,2
    7-32H,12H2;
    BAXWNPHATMCEIN-UHFFFAOYSA-N    		 c1cc(ccc1CN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=
    O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O; Oc1cc
    c(cc1O)[S](=O)(=O)c2ccc(CN3c4cc(O)c(O)cc
    4c5cc(O)c(O)cc5[S]3(=O)=O)cc2; Oc1cc(ccc
    1O)S(=O)(=O)c1ccc(cc1)CN1c2cc(O)c(O)cc2c
    2cc(O)c(O)cc2S1(=O)=O    		 (10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
    35628 O8P 0 C34 H40 Br N5 O9 InChI=1S/C34H40BrN5O9/c1-
    20-6-4-11-37-29(43)9-8-21
    (2)31(22(3)18-48-34(46)38
    -23-10-12-36-28(35)15-23)
    49-33(45)27-7-5-13-40(27)
    32(44)26-19-47-30(39-26)1
    7-25(42)16-24(41)14-20/h4
    ,6,8-10,12,14-15,19,21-22
    ,24,27,31,41H,5,7,11,13,1
    6-18H2,1-3H3,(H,37,43)(H,
    36,38,46)/b6-4+,9-8+,20-1
    4+/t21-,22-,24-,27-,31+/m
    1/s1;
    DVPGDVCEDLKOOR-IUBPLUFBSA-N    		 C[C@H](COC(=O)Nc1ccnc(Br)c1)[C@H]2OC(=O)
    [C@H]3CCCN3C(=O)c4coc(CC(=O)C[C@H](O)/C=
    C(C)/C=C/CNC(=O)/C=C/[C@H]2C)n4; C[C@@H]
    1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc
    (co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1[C@H]
    (C)COC(=O)Nc4ccnc(c4)Br)O)/C; C[CH](COC(
    =O)Nc1ccnc(Br)c1)[CH]2OC(=O)[CH]3CCCN3C(
    =O)c4coc(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C
    =C[CH]2C)n4; C3(CC(Cc1nc(co1)C(N4C(C(=O)
    OC(C(COC(Nc2cc(Br)ncc2)=O)C)C(C=CC(NCC=C
    C(=C3)C)=O)C)CCC4)=O)=O)O; CC1C=CC(=O)NC
    C=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N3CCCC3C(=
    O)OC1C(C)COC(=O)Nc4ccnc(c4)Br)O)C    		 (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl (2-bromopyridin-4-yl)carbamate
    35629 O8Q
    CHEMBL4764177    		 1 C36 H41 Cl N6 O3 InChI=1S/C36H41ClN6O3/c37
    -29-18-13-26(14-19-29)21-
    22-39-36(46)32(20-15-25-7
    -3-1-4-8-25)42-34(44)28-1
    6-11-27(12-17-28)23-40-35
    (45)31-24-41-43(33(31)38)
    30-9-5-2-6-10-30/h2,5-6,9
    -14,16-19,24-25,32H,1,3-4
    ,7-8,15,20-23,38H2,(H,39,
    46)(H,40,45)(H,42,44)/t32
    -/m0/s1;
    ODDDHFFTESWGNQ-YTTGMZPUSA-N    		 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=
    O)NC(CCC4CCCCC4)C(=O)NCCc5ccc(cc5)Cl)N;
    Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC
    3CCCCC3)C(=O)NCCc4ccc(Cl)cc4)c5ccccc5; N
    c1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CC
    C3CCCCC3)C(=O)NCCc4ccc(Cl)cc4)c5ccccc5;
    c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=
    O)N[C@@H](CCC4CCCCC4)C(=O)NCCc5ccc(cc5)C
    l)N    		 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    35630 O8R 16 C7 H11 N O5 InChI=1S/C7H11NO5/c1-5(9)
    6(8-11)7(10)13-4-3-12-2/h
    11H,3-4H2,1-2H3/b8-6-;
    QNWLIKDDTJMEGE-VURMDHGXSA-N    		 COCCOC(=O)\C(=N/O)C(C)=O; COCCOC(=O)C(=N
    O)C(C)=O; CC(=O)C(=NO)C(=O)OCCOC; CC(=O)
    /C(=N/O)/C(=O)OCCOC    		 2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate;
    2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate
    35631 O8S 0 C36 H41 F3 N4 O9 InChI=1S/C36H41F3N4O9/c1-
    21-6-4-14-40-30(46)13-8-2
    2(2)32(23(3)19-51-35(49)4
    1-25-11-9-24(10-12-25)36(
    37,38)39)52-34(48)29-7-5-
    15-43(29)33(47)28-20-50-3
    1(42-28)18-27(45)17-26(44
    )16-21/h4,6,8-13,16,20,22
    -23,26,29,32,44H,5,7,14-1
    5,17-19H2,1-3H3,(H,40,46)
    (H,41,49)/b6-4+,13-8+,21-
    16+/t22-,23-,26-,29-,32+/
    m1/s1;
    QSYJCJBWWVFSHG-FJYLNHJQSA-N    		 CC1C=CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(
    =O)N3CCCC3C(=O)OC1C(C)COC(=O)Nc4ccc(cc4)
    C(F)(F)F)O)C; C[C@@H]1/C=C/C(=O)NC/C=C/C
    (=C/[C@H](CC(=O)Cc2nc(co2)C(=O)N3CCC[C@@
    H]3C(=O)O[C@@H]1[C@H](C)COC(=O)Nc4ccc(cc
    4)C(F)(F)F)O)/C; C[CH](COC(=O)Nc1ccc(cc1
    )C(F)(F)F)[CH]2OC(=O)[CH]3CCCN3C(=O)c4co
    c(CC(=O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]2
    C)n4; C[C@H](COC(=O)Nc1ccc(cc1)C(F)(F)F)
    [C@H]2OC(=O)[C@H]3CCCN3C(=O)c4coc(CC(=O)
    C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]2C
    )n4; C2(=CC(CC(Cc1nc(co1)C(N4C(C(=O)OC(C
    (C=CC(NCC=C2)=O)C)C(C)COC(=O)Nc3ccc(C(F)
    (F)F)cc3)CCC4)=O)=O)O)C    		 (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl [4-(trifluoromethyl)phenyl]carbamate
    35632 O8T
    CHEMBL4749084    		 1 C34 H44 N6 O3 InChI=1S/C34H44N6O3/c35-3
    1-29(23-37-40(31)28-14-8-
    3-9-15-28)33(42)36-22-25-
    16-19-26(20-17-25)32(41)3
    9-30(21-18-24-10-4-1-5-11
    -24)34(43)38-27-12-6-2-7-
    13-27/h3,8-9,14-17,19-20,
    23-24,27,30H,1-2,4-7,10-1
    3,18,21-22,35H2,(H,36,42)
    (H,38,43)(H,39,41)/t30-/m
    0/s1;
    PKDCKOQKRFFVGE-PMERELPUSA-N    		 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=
    O)NC(CCC4CCCCC4)C(=O)NC5CCCCC5)N; Nc1n(n
    cc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCC
    CC3)C(=O)NC4CCCCC4)c5ccccc5; c1ccc(cc1)n
    2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](C
    CC4CCCCC4)C(=O)NC5CCCCC5)N; Nc1n(ncc1C(=
    O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O
    )NC4CCCCC4)c5ccccc5    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    35633 O8U
    CHEMBL295652
    ZINC000004556034    		 2 C7 H9 N O InChI=1S/C7H9NO/c1-9-7-4-
    2-6(8)3-5-7/h2-5H,8H2,1H3;
    BHAAPTBBJKJZER-UHFFFAOYSA-N    		 COc1ccc(cc1)N; COc1ccc(N)cc1 4-methoxyaniline
    35634 O8V 0 C38 H43 N5 O9 InChI=1S/C38H43N5O9/c1-23
    -8-6-14-39-33(46)13-12-24
    (2)35(25(3)21-51-38(49)42
    -32-17-26-9-4-5-10-27(26)
    20-40-32)52-37(48)31-11-7
    -15-43(31)36(47)30-22-50-
    34(41-30)19-29(45)18-28(4
    4)16-23/h4-6,8-10,12-13,1
    6-17,20,22,24-25,28,31,35
    ,44H,7,11,14-15,18-19,21H
    2,1-3H3,(H,39,46)(H,40,42
    ,49)/b8-6+,13-12+,23-16+/
    t24-,25+,28-,31-,35+/m1/s
    1;
    TZVIVTYQVAVLJC-VQXLESIQSA-N    		 C[C@@H](COC(=O)Nc1cc2ccccc2cn1)[C@H]3OC(
    =O)[C@H]4CCCN4C(=O)c5coc(CC(=O)C[C@H](O)
    /C=C(C)/C=C/CNC(=O)/C=C/[C@H]3C)n5; CC1C
    =CC(=O)NCC=CC(=CC(CC(=O)Cc2nc(co2)C(=O)N
    3CCCC3C(=O)OC1C(C)COC(=O)Nc4cc5ccccc5cn4
    )O)C; C[CH](COC(=O)Nc1cc2ccccc2cn1)[CH]3
    OC(=O)[CH]4CCCN4C(=O)c5coc(CC(=O)C[CH](O
    )C=C(C)C=CCNC(=O)C=C[CH]3C)n5; C[C@@H]1/
    C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)Cc2nc(c
    o2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1[C@@H](
    C)COC(=O)Nc4cc5ccccc5cn4)O)/C; C4(O)C=C(
    C=CCNC(C=CC(C)C(C(C)COC(=O)Nc1ncc2c(c1)c
    ccc2)OC(C3CCCN3C(c5coc(CC(C4)=O)n5)=O)=O
    )=O)C    		 (2S)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate
    35635 O8W 1 C32 H42 N6 O3 InChI=1S/C32H42N6O3/c1-3-
    22(2)36-32(41)28(19-16-23
    -10-6-4-7-11-23)37-30(39)
    25-17-14-24(15-18-25)20-3
    4-31(40)27-21-35-38(29(27
    )33)26-12-8-5-9-13-26/h5,
    8-9,12-15,17-18,21-23,28H
    ,3-4,6-7,10-11,16,19-20,3
    3H2,1-2H3,(H,34,40)(H,36,
    41)(H,37,39)/t22-,28-/m0/
    s1;
    XHAOZPSJXRBUJD-DWACAAAGSA-N    		 CC[C@H](C)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c
    2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2; CC[C
    H](C)NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(C
    NC(=O)c3cnn(c3N)c4ccccc4)cc2; CCC(C)NC(=
    O)C(CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3
    cnn(c3N)c4ccccc4; CC[C@H](C)NC(=O)[C@H](
    CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(
    c3N)c4ccccc4    		 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    35636 O8X
    CHEMBL5424659    		 8 C20 H19 N O7 S2 InChI=1S/C20H19NO7S2/c22-
    15-2-1-3-17(12-15)29(25,2
    6)16-6-4-14(5-7-16)10-11-
    21-30(27,28)18-8-9-19(23)
    20(24)13-18/h1-9,12-13,21
    -24H,10-11H2;
    WVXXJFOMKHHPNL-UHFFFAOYSA-N    		 Oc1cccc(c1)[S](=O)(=O)c2ccc(CCN[S](=O)(=
    O)c3ccc(O)c(O)c3)cc2; c1cc(cc(c1)S(=O)(=
    O)c2ccc(cc2)CCNS(=O)(=O)c3ccc(c(c3)O)O)O
    ; Oc1ccc(cc1O)S(=O)(=O)NCCc1ccc(cc1)S(=O
    )(=O)c1cc(O)ccc1    		 3,4-dihydroxy-N-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}benzene-1-sulfonamide
    35637 O8Y
    CHEMBL280331
    ZINC000001641021    		 4 C6 H12 O InChI=1S/C6H12O/c1-2-3-4-
    5-6-7/h6H,2-5H2,1H3;
    JARKCYVAAOWBJS-UHFFFAOYSA-N    		 CCCCCC=O; C(CC=O)CCC hexanal
    35638 O8Z
    CHEMBL4784037    		 1 C33 H44 N6 O3 InChI=1S/C33H44N6O3/c1-23
    (2)19-20-35-33(42)29(18-1
    5-24-9-5-3-6-10-24)38-31(
    40)26-16-13-25(14-17-26)2
    1-36-32(41)28-22-37-39(30
    (28)34)27-11-7-4-8-12-27/
    h4,7-8,11-14,16-17,22-24,
    29H,3,5-6,9-10,15,18-21,3
    4H2,1-2H3,(H,35,42)(H,36,
    41)(H,38,40)/t29-/m0/s1;
    LOQKXJXODLGEKL-LJAQVGFWSA-N    		 CC(C)CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2cc
    c(CNC(=O)c3cnn(c3N)c4ccccc4)cc2; CC(C)CC
    NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O
    )c3cnn(c3N)c4ccccc4)cc2; CC(C)CCNC(=O)[C
    @H](CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3
    cnn(c3N)c4ccccc4; CC(C)CCNC(=O)C(CCC1CCC
    CC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4c
    cccc4    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    35639 O90
    CHEMBL23296
    ZINC000003834054    		 2 C22 H21 Cl F3 N O4 S InChI=1S/C22H21ClF3NO4S/c
    1-2-4-14-17(7-6-15-20(14)
    31-27-21(15)22(24,25)26)3
    0-9-3-10-32-18-8-5-13(11-
    16(18)23)12-19(28)29/h5-8
    ,11H,2-4,9-10,12H2,1H3,(H
    ,28,29);
    TZBRFAASYWFUGK-UHFFFAOYSA-N    		 O=C(O)Cc3ccc(SCCCOc2ccc1c(onc1C(F)(F)F)c
    2CCC)c(Cl)c3; CCCc1c(OCCCSc2ccc(CC(O)=O)
    cc2Cl)ccc3c1onc3C(F)(F)F; CCCc1c(ccc2c1o
    nc2C(F)(F)F)OCCCSc3ccc(cc3Cl)CC(=O)O    		 {3-chloro-4-[(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)sulfanyl]phenyl}acetic acid
    35640 O91
    CHEMBL1272023    		 2 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-12
    -5-7-13(8-6-12)20-21-11-1
    5(22-20)18(23)14-9-16(24-
    2)19(26-4)17(10-14)25-3/h
    5-11H,1-4H3,(H,21,22);
    NQHVDNDKHQBFKP-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)C(=O)c2c[nH]c(n2)c3ccc
    (C)cc3; Cc1ccc(cc1)c2[nH]cc(n2)C(=O)c3cc
    (c(c(c3)OC)OC)OC; c1c(OC)c(c(cc1C(=O)c2c
    nc(n2)c3ccc(cc3)C)OC)OC    		 [2-(4-methylphenyl)-1H-imidazol-4-yl](3,4,5-trimethoxyphenyl)methanone
    35641 O92
    CHEMBL2152252
    ZINC000095575373    		 1 C18 H14 Cl F2 N5 O3 S InChI=1S/C18H14ClF2N5O3S/
    c1-23-18(27)16-17(22)24-8
    -13(25-16)9-5-6-10(19)14(
    7-9)30(28,29)26-12-4-2-3-
    11(20)15(12)21/h2-8,26H,1
    H3,(H2,22,24)(H,23,27);
    GEYLKEHPEKRUTC-UHFFFAOYSA-N    		 CNC(=O)c1nc(cnc1N)c2ccc(Cl)c(c2)[S](=O)(
    =O)Nc3cccc(F)c3F; CNC(=O)c1c(ncc(n1)c2cc
    c(c(c2)S(=O)(=O)Nc3cccc(c3F)F)Cl)N; O=C(
    c1nc(cnc1N)c2ccc(Cl)c(c2)S(=O)(=O)Nc3ccc
    c(F)c3F)NC    		 3-AMINO-6-{4-CHLORO-3-[(2,3-DIFLUOROPHENYL)SULFAMOYL]PHENYL}-N-METHYLPYRAZINE-2-CARBOXAMIDE
    35642 O93 6 C12 H27 B N2 O5 InChI=1S/C12H27BN2O5/c1-1
    5(2)8-10-4-3-9(5-6-13(18,
    19)20)7-12(10,14)11(16)17
    /h9-10,18-19H,3-8,14,20H2
    ,1-2H3,(H,16,17)/q+1/t9-,
    10-,12+/m0/s1;
    MIFIXLBUGCLQNB-JBLDHEPKSA-N    		 B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)C)([OH2+])
    (O)O; CN(C)C[CH]1CC[CH](CC[B](O)(O)[OH2+
    ])C[C]1(N)C(O)=O; B(CC[C@@H]1CC[C@H]([C@
    ](C1)(C(=O)O)N)CN(C)C)([OH2+])(O)O; CN(C
    )C[C@@H]1CC[C@@H](CC[B](O)(O)[OH2+])C[C@
    ]1(N)C(O)=O    		 2-[(1~{R},3~{R},4~{S})-3-azanyl-3-carboxy-4-[(dimethylamino)methyl]cyclohexyl]ethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
    35643 O94 2 C19 H19 F N4 O2 InChI=1S/C19H19FN4O2/c20-
    14-5-3-12(4-6-14)10-17(26
    )24-9-1-2-13(11-24)18-15-
    7-8-16(25)21-19(15)23-22-
    18/h3-8,13H,1-2,9-11H2,(H
    2,21,22,23,25)/t13-/m0/s1;
    JKWFFWGCDOMXTH-ZDUSSCGKSA-N    		 Oc1ccc2c([nH]nc2[CH]3CCCN(C3)C(=O)Cc4ccc
    (F)cc4)n1; c1cc(ccc1CC(=O)N2CCC[C@@H](C2
    )c3c4ccc(nc4[nH]n3)O)F; c1cc(ccc1CC(=O)N
    2CCCC(C2)c3c4ccc(nc4[nH]n3)O)F; Oc1ccc2c
    ([nH]nc2[C@H]3CCCN(C3)C(=O)Cc4ccc(F)cc4)
    n1    		 2-(4-fluorophenyl)-1-[(3~{S})-3-(6-oxidanyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone
    35644 O95
    ZINC000263620879    		 2 C17 H17 F3 N4 O3 S InChI=1S/C17H17F3N4O3S/c1
    -8-9(17(18,19)20)6-10-13(
    12(8)23-26)28-15(22-10)14
    -21-11(7-27-14)16(25)24-4
    -2-3-5-24/h6,11,23,26H,2-
    5,7H2,1H3/t11-/m0/s1;
    PDLYFURAMRBJFN-NSHDSACASA-N    		 Cc1c(cc2c(c1NO)sc(n2)C3=N[C@@H](CO3)C(=O
    )N4CCCC4)C(F)(F)F; Cc1c(cc2c(c1NO)sc(n2)
    C3=NC(CO3)C(=O)N4CCCC4)C(F)(F)F; Cc1c(NO
    )c2sc(nc2cc1C(F)(F)F)C3=N[CH](CO3)C(=O)N
    4CCCC4; Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N
    [C@@H](CO3)C(=O)N4CCCC4; FC(F)(F)c1cc2nc
    (sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4    		 {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
    35645 O96
    ZINC000058638820    		 1 C19 H17 Cl F3 N3 O4 InChI=1S/C19H17ClF3N3O4/c
    1-2-12(16(27)17(24)28)26-
    18(29)11-6-7-13(14(15(11)
    20)19(21,22)23)30-9-10-5-
    3-4-8-25-10/h3-8,12H,2,9H
    2,1H3,(H2,24,28)(H,26,29)
    /t12-/m0/s1;
    VMSZYKRQEOLBRN-LBPRGKRZSA-N    		 O=C(N)C(=O)C(NC(=O)c2ccc(OCc1ncccc1)c(c2
    Cl)C(F)(F)F)CC; CC[C@@H](C(=O)C(=O)N)NC(
    =O)c1ccc(c(c1Cl)C(F)(F)F)OCc2ccccn2; CCC
    (C(=O)C(=O)N)NC(=O)c1ccc(c(c1Cl)C(F)(F)F
    )OCc2ccccn2; CC[CH](NC(=O)c1ccc(OCc2cccc
    n2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O; CC[C@H](
    NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C
    (=O)C(N)=O    		 N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
    35646 O97
    CHEMBL5203368    		 1 C17 H14 N2 O2 S2 InChI=1S/C17H14N2O2S2/c18
    -16(20)15-8-11-10(2-1-3-1
    2(11)23-15)13-6-7-14(22-1
    3)17(21)19-9-4-5-9/h1-3,6
    -9H,4-5H2,(H2,18,20)(H,19
    ,21);
    QYQDTYWXMRWCEU-UHFFFAOYSA-N    		 NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NC4CC4)c2c
    1; c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)
    NC4CC4; c1(sc(cc1)C(NC2CC2)=O)c4cccc3c4c
    c(C(N)=O)s3    		 4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide
    35647 O98
    CHEMBL4789011    		 1 C33 H44 N6 O3 InChI=1S/C33H44N6O3/c1-3-
    26(4-2)37-33(42)29(20-17-
    23-11-7-5-8-12-23)38-31(4
    0)25-18-15-24(16-19-25)21
    -35-32(41)28-22-36-39(30(
    28)34)27-13-9-6-10-14-27/
    h6,9-10,13-16,18-19,22-23
    ,26,29H,3-5,7-8,11-12,17,
    20-21,34H2,1-2H3,(H,35,41
    )(H,37,42)(H,38,40)/t29-/
    m0/s1;
    JZQSHIUOCIDLSA-LJAQVGFWSA-N    		 CCC(CC)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2cc
    c(cc2)CNC(=O)c3cnn(c3N)c4ccccc4; CCC(CC)
    NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=
    O)c3cnn(c3N)c4ccccc4)cc2; CCC(CC)NC(=O)C
    (CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn
    (c3N)c4ccccc4; CCC(CC)NC(=O)[CH](CCC1CCC
    CC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc
    4)cc2    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    35648 O99
    CHEMBL5425855    		 8 C19 H17 N O7 S2 InChI=1S/C19H17NO7S2/c21-
    14-2-1-3-16(10-14)28(24,2
    5)15-6-4-13(5-7-15)12-20-
    29(26,27)17-8-9-18(22)19(
    23)11-17/h1-11,20-23H,12H
    2;
    VUAKJQMZHVAFHX-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O
    )c3ccc(c(c3)O)O)O; Oc1cccc(c1)[S](=O)(=O
    )c2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2;
    Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(cc1)S(=O)(=
    O)c1cc(O)ccc1    		 3,4-dihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-1-sulfonamide
    35649 O9A
    CHEMBL4517118    		 1 C20 H19 F N2 O4 S InChI=1S/C20H19FN2O4S/c1-
    3-27-16-10-13(2)19(21)18(
    12-16)20(24)22-23-28(25,2
    6)17-9-8-14-6-4-5-7-15(14
    )11-17/h4-12,23H,3H2,1-2H
    3,(H,22,24);
    ZHPGBCFNKHBCKG-UHFFFAOYSA-N    		 CCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccc3ccc
    cc3c2)F)C; CCOc1cc(C)c(F)c(c1)C(=O)NN[S]
    (=O)(=O)c2ccc3ccccc3c2; c3(C(=O)NNS(c1cc
    2c(cc1)cccc2)(=O)=O)cc(OCC)cc(c3F)C    		 5-ethoxy-2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide
    35650 O9B
    ZINC000001621096    		 4 C7 H13 N O2 InChI=1S/C7H13NO2/c1-8-5-
    3-2-4-6(8)7(9)10/h6H,2-5H
    2,1H3,(H,9,10)/t6-/m1/s1;
    BPSLZWSRHTULGU-ZCFIWIBFSA-N    		 CN1CCCCC1C(=O)O; CN1CCCC[C@@H]1C(O)=O; C
    N1CCCC[C@@H]1C(=O)O; CN1CCCC[CH]1C(O)=O    		 (2~{R})-1-methylpiperidine-2-carboxylic acid
    35651 O9C 2 C18 H15 N5 O2 InChI=1S/C18H15N5O2/c1-2-
    12(10-19-5-1)18-21-14-4-3
    -13-16(17(14)25-18)22-15(
    11-20-13)23-6-8-24-9-7-23
    /h1-5,10-11H,6-9H2;
    LXMGHBPXSOJCIZ-UHFFFAOYSA-N    		 C1CN(CCO1)c2cnc3ccc4nc(oc4c3n2)c5cccnc5;
    c1cc(cnc1)c2nc3ccc4c(c3o2)nc(cn4)N5CCOC
    C5    		 8-morpholin-4-yl-2-pyridin-3-yl-[1,3]oxazolo[5,4-f]quinoxaline
    35652 O9D
    CHEMBL4443232    		 1 C16 H17 F N2 O4 S InChI=1S/C16H17FN2O4S/c1-
    3-23-12-9-11(2)15(17)14(1
    0-12)16(20)18-19-24(21,22
    )13-7-5-4-6-8-13/h4-10,19
    H,3H2,1-2H3,(H,18,20);
    JKKRGQGRKITOSW-UHFFFAOYSA-N    		 c2(C(=O)NNS(c1ccccc1)(=O)=O)cc(OCC)cc(c2
    F)C; CCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=
    O)c2ccccc2; CCOc1cc(c(c(c1)C(=O)NNS(=O)(
    =O)c2ccccc2)F)C    		 5-ethoxy-2-fluoro-3-methyl-N'-(phenylsulfonyl)benzohydrazide
    35653 O9E 0 C30 H38 N8 O2 S2 InChI=1S/C30H38N8O2S2/c1-
    7-12-38-18-22(32-34-38)16
    -36(6)30(40)28-14-26(20(4
    )42-28)24-11-9-10-23(24)2
    5-13-27(41-19(25)3)29(39)
    35(5)15-21-17-37(8-2)33-3
    1-21/h13-14,17-18H,7-12,1
    5-16H2,1-6H3;
    GGDTYYUIMGUGDO-UHFFFAOYSA-N    		 CCCn1cc(CN(C)C(=O)c2sc(C)c(c2)C3=C(CCC3)
    c4cc(sc4C)C(=O)N(C)Cc5cn(CC)nn5)nn1; CCC
    n1cc(nn1)CN(C)C(=O)c2cc(c(s2)C)C3=C(CCC3
    )c4cc(sc4C)C(=O)N(C)Cc5cn(nn5)CC    		 ~{N}-[(1-ethyl-1,2,3-triazol-4-yl)methyl]-~{N},5-dimethyl-4-[2-[2-methyl-5-[methyl-[(1-propyl-1,2,3-triazol-4-yl)methyl]carbamoyl]thiophen-3-yl]cyclopenten-1-yl]thiophene-2-carboxamide
    35654 O9F
    CHEMBL401912
    ZINC000000157405    		 2 C9 H10 O2 InChI=1S/C9H10O2/c1-7(10)
    8-3-5-9(11-2)6-4-8/h3-6H,
    1-2H3;
    NTPLXRHDUXRPNE-UHFFFAOYSA-N    		 CC(=O)c1ccc(cc1)OC; COc1ccc(cc1)C(C)=O 1-(4-methoxyphenyl)ethanone
    35655 O9G
    CHEMBL4581401    		 1 C17 H15 F N4 O3 S InChI=1S/C17H15FN4O3S/c1-
    12-10-13(22-9-5-8-19-22)1
    1-15(16(12)18)17(23)20-21
    -26(24,25)14-6-3-2-4-7-14
    /h2-11,21H,1H3,(H,20,23);
    HKELVRVKFVSBKX-UHFFFAOYSA-N    		 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)n3
    cccn3; c3n(c1cc(c(c(C)c1)F)C(=O)NNS(c2cc
    ccc2)(=O)=O)ncc3; Cc1cc(cc(C(=O)NN[S](=O
    )(=O)c2ccccc2)c1F)n3cccn3    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide
    35656 O9H 2 C22 H33 N2 O4 S InChI=1S/C22H32N2O4S/c1-1
    5(2)18(23-4)12-20(28-16(3
    )26)22-24-19(13-25)21(29-
    22)10-11-27-14-17-8-6-5-7
    -9-17/h5-9,13,15,18,20,22
    -24H,10-12,14H2,1-4H3/p+1
    /t18-,20-,22+/m1/s1;
    PGOBLOKJRKQHRJ-UZKOGDIHSA-O    		 C[NH2+][CH](C[CH](OC(C)=O)[CH]1NC(=C(CCO
    Cc2ccccc2)S1)C=O)C(C)C; C[NH2+][C@H](C[C
    @@H](OC(C)=O)[C@H]1NC(=C(CCOCc2ccccc2)S1
    )C=O)C(C)C; CC(C)C(CC(C1NC(=C(S1)CCOCc2c
    cccc2)C=O)OC(=O)C)[NH2+]C; CC(C)[C@@H](C
    [C@H](C1NC(=C(S1)CCOCc2ccccc2)C=O)OC(=O)
    C)[NH2+]C    		 [(1~{R},3~{R})-1-acetyloxy-1-[4-methanoyl-5-(2-phenylmethoxyethyl)-2,3-dihydro-1,3-thiazol-2-yl]-4-methyl-pentan-3-yl]-methyl-azanium
    35657 O9I
    CHEMBL5408421    		 12 C25 H21 N O9 S2 InChI=1S/C25H21NO9S2/c27-
    17-5-3-16(4-6-17)20-12-23
    (30)24(31)13-25(20)37(34,
    35)26-14-15-1-7-18(8-2-15
    )36(32,33)19-9-10-21(28)2
    2(29)11-19/h1-13,26-31H,1
    4H2;
    HSSFPFXEQQQRPL-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3
    ccc(cc3)[S](=O)(=O)c4ccc(O)c(O)c4; O=S(=
    O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c
    1cc(O)c(O)cc1c1ccc(O)cc1; c1cc(ccc1CNS(=
    O)(=O)c2cc(c(cc2c3ccc(cc3)O)O)O)S(=O)(=O
    )c4ccc(c(c4)O)O    		 N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide
    35658 O9J
    CHEMBL4462062    		 1 C19 H16 F N3 O3 S InChI=1S/C19H16FN3O3S/c1-
    13-11-14(17-9-5-6-10-21-1
    7)12-16(18(13)20)19(24)22
    -23-27(25,26)15-7-3-2-4-8
    -15/h2-12,23H,1H3,(H,22,2
    4);
    MWANLGMUCLJUNG-UHFFFAOYSA-N    		 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)
    c3ccccn3; Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c
    2ccccc2)c3ccccn3; c3ccnc(c2cc(C(=O)NNS(c
    1ccccc1)(=O)=O)c(c(C)c2)F)c3    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyridin-2-yl)benzohydrazide
    35659 O9K 2 C13 H20 N2 O3 S InChI=1S/C13H20N2O3S/c1-8
    (2)11(14-4)5-12(18-9(3)17
    )13-15-10(6-16)7-19-13/h6
    -8,11-12,14H,5H2,1-4H3/t1
    1-,12-/m1/s1;
    QIMGLCHKHZYHQD-VXGBXAGGSA-N    		 CN[C@H](C[C@@H](OC(C)=O)c1scc(C=O)n1)C(C
    )C; CC(C)[C@@H](C[C@H](c1nc(cs1)C=O)OC(=
    O)C)NC; CN[CH](C[CH](OC(C)=O)c1scc(C=O)n
    1)C(C)C; CC(C)C(CC(c1nc(cs1)C=O)OC(=O)C)
    NC    		 [(1~{R},3~{R})-1-(4-methanoyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] ethanoate
    35660 O9L 2 C18 H15 N5 O S InChI=1S/C18H15N5OS/c1-2-
    12(10-19-5-1)18-21-14-4-3
    -13-16(17(14)24-18)22-15(
    11-20-13)23-6-8-25-9-7-23
    /h1-5,10-11H,6-9H2;
    ZJBIEWDRPAVJAY-UHFFFAOYSA-N    		 C1CN(CCS1)c2cnc3ccc4nc(oc4c3n2)c5cccnc5;
    c1cc(cnc1)c2nc3ccc4c(c3o2)nc(cn4)N5CCSC
    C5    		 2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline
    35661 O9M
    CHEMBL4449359    		 1 C18 H15 F N4 O3 S InChI=1S/C18H15FN4O3S/c1-
    12-10-13(17-20-8-5-9-21-1
    7)11-15(16(12)19)18(24)22
    -23-27(25,26)14-6-3-2-4-7
    -14/h2-11,23H,1H3,(H,22,2
    4);
    ZEILGPBOAJFIRQ-UHFFFAOYSA-N    		 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)
    c3ncccn3; Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c
    2ccccc2)c3ncccn3; c3ccnc(c2cc(C(=O)NNS(c
    1ccccc1)(=O)=O)c(c(C)c2)F)n3    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(pyrimidin-2-yl)benzohydrazide
    35662 O9N 1 C12 H18 N2 O2 InChI=1S/C12H18N2O2/c1-16
    -12(15)11(14)8-10(13)7-9-
    5-3-2-4-6-9/h2-6,10-11H,7
    -8,13-14H2,1H3/t10-,11-/m
    0/s1;
    GXDWYXRQHBMHOS-QWRGUYRKSA-N    		 COC(=O)[C@H](C[C@H](Cc1ccccc1)N)N; COC(=
    O)C(CC(Cc1ccccc1)N)N; COC(=O)[CH](N)C[CH
    ](N)Cc1ccccc1; COC(=O)[C@@H](N)C[C@@H](N
    )Cc1ccccc1    		 methyl (2~{S},4~{S})-2,4-bis(azanyl)-5-phenyl-pentanoate
    35663 O9O 1 C23 H18 Cl N3 O3 InChI=1S/C23H18ClN3O3/c1-
    29-22-7-4-8-23(27-22)30-1
    9-11-17(24)10-18(12-19)26
    -21(28)9-16-14-25-13-15-5
    -2-3-6-20(15)16/h2-8,10-1
    4H,9H2,1H3,(H,26,28);
    ZJXCDXGMXIYGBJ-UHFFFAOYSA-N    		 COc1cccc(n1)Oc2cc(cc(c2)Cl)NC(=O)Cc3cncc
    4c3cccc4; COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3
    cncc4ccccc34)c2)n1; COc1cccc(Oc2cc(NC(=O
    )Cc3cncc4ccccc43)cc(Cl)c2)n1    		 N-{3-chloro-5-[(6-methoxypyridin-2-yl)oxy]phenyl}-2-(isoquinolin-4-yl)acetamide
    35664 O9P
    CHEMBL4464572    		 1 C17 H17 F N2 O4 S InChI=1S/C17H17FN2O4S/c1-
    3-9-24-13-10-12(2)16(18)1
    5(11-13)17(21)19-20-25(22
    ,23)14-7-5-4-6-8-14/h3-8,
    10-11,20H,1,9H2,2H3,(H,19
    ,21);
    FEYQZXJYMGGAIM-UHFFFAOYSA-N    		 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)OC
    C=C; Cc1cc(OCC=C)cc(c1F)C(=O)NN[S](=O)(=
    O)c2ccccc2; [C@H](=C)COc2cc(C(=O)NNS(c1c
    cccc1)(=O)=O)c(c(C)c2)F    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(prop-2-en-1-yl)oxy]benzohydrazide
    35665 O9Q
    CHEMBL3781227
    ZINC000653729309    		 1 C16 H12 O4 InChI=1S/C16H12O4/c1-9-3-
    2-4-10(5-9)14-8-13(19)16-
    12(18)6-11(17)7-15(16)20-
    14/h2-8,17-18H,1H3;
    IGTBSDZAEVYRPZ-UHFFFAOYSA-N    		 Cc1cccc(c1)C2=CC(=O)c3c(O)cc(O)cc3O2; Cc
    1cccc(c1)C2=CC(=O)c3c(cc(cc3O2)O)O    		 2-(3-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one
    35666 O9R
    CHEMBL5415497    		 8 C25 H21 N O8 S2 InChI=1S/C25H21NO8S2/c27-
    18-8-6-17(7-9-18)22-13-23
    (29)24(30)14-25(22)36(33,
    34)26-15-16-4-10-20(11-5-
    16)35(31,32)21-3-1-2-19(2
    8)12-21/h1-14,26-30H,15H2;
    GAYXUPABCIZYGF-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3
    ccc(cc3)[S](=O)(=O)c4cccc(O)c4; c1cc(cc(
    c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3cc(c(
    cc3c4ccc(cc4)O)O)O)O; O=S(=O)(NCc1ccc(cc
    1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)cc1c1c
    cc(O)cc1    		 4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
    35667 O9S
    CHEMBL4513861    		 1 C17 H19 F N2 O4 S InChI=1S/C17H19FN2O4S/c1-
    11(2)24-13-9-12(3)16(18)1
    5(10-13)17(21)19-20-25(22
    ,23)14-7-5-4-6-8-14/h4-11
    ,20H,1-3H3,(H,19,21);
    REQXSAOLNCUPGK-UHFFFAOYSA-N    		 C(=O)(c1c(c(cc(c1)OC(C)C)C)F)NNS(c2ccccc
    2)(=O)=O; CC(C)Oc1cc(C)c(F)c(c1)C(=O)NN[
    S](=O)(=O)c2ccccc2; Cc1cc(cc(c1F)C(=O)NN
    S(=O)(=O)c2ccccc2)OC(C)C    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-[(propan-2-yl)oxy]benzohydrazide
    35668 O9T
    CHEMBL182262
    ZINC000028360254    		 1 C16 H12 O4 InChI=1S/C16H12O4/c1-9-2-
    4-10(5-3-9)14-8-13(19)16-
    12(18)6-11(17)7-15(16)20-
    14/h2-8,17-18H,1H3;
    PXFZXOXUQVAZOV-UHFFFAOYSA-N    		 Cc1ccc(cc1)C2=CC(=O)c3c(cc(cc3O2)O)O; Cc
    1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2    		 2-(4-methylphenyl)-5,7-bis(oxidanyl)chromen-4-one
    35669 O9U 1 C18 H16 Cl N O2 InChI=1S/C18H16ClNO2/c19-
    15-7-6-14(12-20-9-8-16(21
    )11-18(20)22)17(10-15)13-
    4-2-1-3-5-13/h1-7,10-11,2
    1H,8-9,12H2;
    KDZNNGBVIZWMEE-UHFFFAOYSA-N    		 OC1=CC(=O)N(CC1)Cc2ccc(Cl)cc2c3ccccc3; C
    lc1ccc(CN2CCC(O)=CC2=O)c(c1)c1ccccc1; c1
    ccc(cc1)c2cc(ccc2CN3CCC(=CC3=O)O)Cl    		 1-[(5-chloro[1,1'-biphenyl]-2-yl)methyl]-4-hydroxy-5,6-dihydropyridin-2(1H)-one
    35670 O9V
    CHEMBL4560554    		 1 C17 H19 F N2 O4 S InChI=1S/C17H19FN2O4S/c1-
    3-9-24-13-10-12(2)16(18)1
    5(11-13)17(21)19-20-25(22
    ,23)14-7-5-4-6-8-14/h4-8,
    10-11,20H,3,9H2,1-2H3,(H,
    19,21);
    GOFZTZBCDBZRIA-UHFFFAOYSA-N    		 CCCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2
    )F)C; C(=O)(c1c(c(cc(c1)OCCC)C)F)NNS(c2c
    cccc2)(=O)=O; CCCOc1cc(C)c(F)c(c1)C(=O)N
    N[S](=O)(=O)c2ccccc2    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide
    35671 O9W
    CHEMBL4790845    		 1 C24 H26 Cl F N6 O InChI=1S/C24H26ClFN6O/c1-
    17-14-30(15-19-3-8-23(26)
    9-4-19)11-12-31(17)24(33)
    10-6-20-5-7-22(25)13-21(2
    0)16-32-28-18(2)27-29-32/
    h3-10,13,17H,11-12,14-16H
    2,1-2H3/b10-6+/t17-/m1/s1;
    VZLIOCMTERNIPD-DKISHCGFSA-N    		 C[C@@H]1CN(CCN1C(=O)/C=C/c2ccc(Cl)cc2Cn3
    nnc(C)n3)Cc4ccc(F)cc4; Cc1nnn(n1)Cc2cc(c
    cc2/C=C/C(=O)N3CCN(C[C@H]3C)Cc4ccc(cc4)F
    )Cl; C[CH]1CN(CCN1C(=O)C=Cc2ccc(Cl)cc2Cn
    3nnc(C)n3)Cc4ccc(F)cc4; Cc1nnn(n1)Cc2cc(
    ccc2C=CC(=O)N3CCN(CC3C)Cc4ccc(cc4)F)Cl    		 (~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one
    35672 O9X 1 C10 H12 F2 N2 O2 InChI=1S/C10H12F2N2O2/c1-
    6-3-4-13-5-8(6)14-9(15)7(
    2)16-10(11)12/h3-5,7,10H,
    1-2H3,(H,14,15)/t7-/m1/s1;
    XVSORZZOZIKMAO-SSDOTTSWSA-N    		 Cc1ccncc1NC(=O)C(C)OC(F)F; O=C(Nc1cnccc1
    C)C(C)OC(F)F; Cc1ccncc1NC(=O)[C@@H](C)OC
    (F)F; C[CH](OC(F)F)C(=O)Nc1cnccc1C; C[C@
    @H](OC(F)F)C(=O)Nc1cnccc1C    		 (2R)-2-(difluoromethoxy)-N-(4-methylpyridin-3-yl)propanamide
    35673 O9Y
    CHEMBL4461380    		 1 C16 H14 F N5 O3 S InChI=1S/C16H14FN5O3S/c1-
    11-9-12(22-18-7-8-19-22)1
    0-14(15(11)17)16(23)20-21
    -26(24,25)13-5-3-2-4-6-13
    /h2-10,21H,1H3,(H,20,23);
    VOTAKFAKQLJZRE-UHFFFAOYSA-N    		 c3(S(NNC(c1c(c(C)cc(c1)n2nccn2)F)=O)(=O)
    =O)ccccc3; Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)
    c2ccccc2)n3nccn3; Cc1cc(cc(C(=O)NN[S](=O
    )(=O)c2ccccc2)c1F)n3nccn3    		 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(2H-1,2,3-triazol-2-yl)benzohydrazide
    35674 O9Z
    CHEMBL486407    		 1 C15 H9 F O4 InChI=1S/C15H9FO4/c16-9-3
    -1-8(2-4-9)13-7-12(19)15-
    11(18)5-10(17)6-14(15)20-
    13/h1-7,17-18H;
    XSYORHATJHJUAA-UHFFFAOYSA-N    		 c1cc(ccc1C2=CC(=O)c3c(cc(cc3O2)O)O)F; Oc
    1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(F)cc3    		 2-(4-fluorophenyl)-5,7-bis(oxidanyl)chromen-4-one
    35675 OA0
    CHEMBL5561329    		 16 C12 H8 O6 S InChI=1S/C12H8O6S/c13-6-1
    -2-7-8-4-9(14)10(15)5-12(
    8)19(16,17)18-11(7)3-6/h1
    -5,13-15H;
    XTOJDXLKTMASKC-UHFFFAOYSA-N    		 Oc1ccc2c(O[S](=O)(=O)c3cc(O)c(O)cc23)c1;
    c1cc-2c(cc1O)OS(=O)(=O)c3c2cc(c(c3)O)O;
    Oc1ccc2c3cc(O)c(O)cc3S(=O)(=O)Oc2c1    		 (10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione
    35676 OA1
    CHEMBL1234904
    DB08314
    ZINC000053683069    		 2 C10 H7 Br N2 O2 InChI=1S/C10H7BrN2O2/c11-
    7-3-1-2-6(4-7)9(14)8-5-13
    -10(12)15-8/h1-5H,(H2,12,
    13);
    YDCMMVTWXORJGO-UHFFFAOYSA-N    		 O=C(c1cccc(Br)c1)c2oc(nc2)N; Nc1oc(cn1)C
    (=O)c2cccc(Br)c2; c1cc(cc(c1)Br)C(=O)c2c
    nc(o2)N    		 (2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE
    35677 OA2
    CHEMBL1234905
    DB08315
    ZINC000053683073    		 2 C18 H17 N3 O2 InChI=1S/C18H17N3O2/c19-1
    8-20-11-16(23-18)17(22)21
    (12-14-7-3-1-4-8-14)13-15
    -9-5-2-6-10-15/h1-11H,12-
    13H2,(H2,19,20);
    KIJXWOGFYAWTNC-UHFFFAOYSA-N    		 O=C(N(Cc1ccccc1)Cc2ccccc2)c3oc(nc3)N; c1
    ccc(cc1)CN(Cc2ccccc2)C(=O)c3cnc(o3)N; Nc
    1oc(cn1)C(=O)N(Cc2ccccc2)Cc3ccccc3    		 2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE
    35678 OA3
    DB08316
    ZINC000003999417    		 2 C10 H13 N3 O InChI=1S/C10H13N3O/c1-10(
    2)3-6-8(7(14)4-10)9(11)13
    -5-12-6/h5H,3-4H2,1-2H3,(
    H2,11,12,13);
    DYPFWRCGECJCBK-UHFFFAOYSA-N    		 CC1(Cc2c(c(ncn2)N)C(=O)C1)C; O=C2c1c(ncn
    c1N)CC(C2)(C)C; CC1(C)CC(=O)c2c(N)ncnc2C
    1    		 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
    35679 OA4
    DB08317    		 1 C15 H14 N4 InChI=1S/C15H14N4/c1-9-11
    (10-5-3-2-4-6-10)7-8-12-1
    3(9)14(16)19-15(17)18-12/
    h2-8H,1H3,(H4,16,17,18,19
    );
    HUCOXWPHDFINIW-UHFFFAOYSA-N    		 Cc1c(ccc2c1c(nc(n2)N)N)c3ccccc3; n3c1c(c
    (c(cc1)c2ccccc2)C)c(nc3N)N; Cc1c(ccc2nc(
    N)nc(N)c12)c3ccccc3    		 5-methyl-6-phenylquinazoline-2,4-diamine
    35680 OA5
    DB08318
    ZINC000053683076    		 2 C11 H13 N5 O2 InChI=1S/C11H13N5O2/c12-9
    -14-10(13)16-11(15-9)18-7
    -6-17-8-4-2-1-3-5-8/h1-5H
    ,6-7H2,(H4,12,13,14,15,16
    );
    LRQXUZUFSOQMGU-UHFFFAOYSA-N    		 c1ccc(cc1)OCCOc2nc(nc(n2)N)N; Nc1nc(N)nc
    (OCCOc2ccccc2)n1; O(c1nc(nc(n1)N)N)CCOc2
    ccccc2    		 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine
    35681 OA7
    CHEMBL95293
    ZINC000008576188    		 10 C6 H5 N O3 InChI=1S/C6H5NO3/c8-5-2-1
    -4(3-7-5)6(9)10/h1-3H,(H,
    7,8)(H,9,10);
    BLHCMGRVFXRYRN-UHFFFAOYSA-N    		 c1cc(O)ncc1C(O)=O; c1cc(ncc1C(=O)O)O; OC
    (=O)c1ccc(O)nc1    		 6-hydroxypyridine-3-carboxylic acid;
    6-hydroxynicotinic acid
    35682 OA8 3 C10 H18 N O10 P InChI=1S/C10H18NO10P/c1-4
    (12)11-7-8(14)9(20-5(2)13
    )6(21-10(7)15)3-19-22(16,
    17)18/h6-10,14-15H,3H2,1-
    2H3,(H,11,12)(H2,16,17,18
    )/t6-,7+,8-,9-,10?/m1/s1;
    WZFGOBLYIBEZRF-QWIPYHCPSA-N    		 CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)COP
    (=O)(O)O)OC(=O)C)O; CC(=O)N[CH]1[CH](O)O
    [CH](CO[P](O)(O)=O)[CH](OC(C)=O)[CH]1O;
    CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O
    )=O)[C@@H](OC(C)=O)[C@@H]1O; CC(=O)NC1C(
    C(C(OC1O)COP(=O)(O)O)OC(=O)C)O    		 {[(2R,3S,4R,5S,6S)-3-(acetyloxy)-5-acetamido-4,6-dihydroxyoxan-2-yl]methoxy}phosphonic acid
    35683 OA9
    ZINC000008551948    		 3 C26 H40 N7 O19 P3 S InChI=1S/C26H40N7O19P3S/c
    1-13(8-16(35)36)25(40)56-
    7-6-28-15(34)4-5-29-23(39
    )20(38)26(2,3)10-49-55(46
    ,47)52-54(44,45)48-9-14-1
    9(51-53(41,42)43)18(37)24
    (50-14)33-12-32-17-21(27)
    30-11-31-22(17)33/h8,11-1
    2,14,18-20,24,37-38H,4-7,
    9-10H2,1-3H3,(H,28,34)(H,
    29,39)(H,35,36)(H,44,45)(
    H,46,47)(H2,27,30,31)(H2,
    41,42,43)/b13-8+/t14-,18-
    ,19-,20+,24-/m1/s1;
    LVBVWNJPMXCQJE-CBBDEUQJSA-N    		 CC(=CC(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)
    (C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)O; CC(=CC(O)=O)C(
    =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/C(=C\
    C(=O)O)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C
    )(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)O; C\C(=C/C(O)=O)C(=O)SCCNC(=O)CCNC(=O
    )[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=
    O)n2cnc3c(N)ncnc23    		 Mesaconyl Coenzme A;
    (~{E})-4-[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]ethylsulfanyl]-3-methyl-4-oxidanylidene-but-2-enoic acid;
    Mesaconyl-CoA;
    2-methylfumaroyl-CoA
    35684 OAA
    DB02637    		 194 C4 H3 O5 InChI=1S/C4H4O5/c5-2(4(8)
    9)1-3(6)7/h1H2,(H,6,7)(H,
    8,9)/p-1;
    KHPXUQMNIQBQEV-UHFFFAOYSA-M    		 [O-]C(=O)CC(=O)C(=O)O; C(C(=O)C(=O)O)C(=
    O)[O-]; OC(=O)C(=O)CC([O-])=O    		 OXALOACETATE ION
    35685 OAB 3 C10 H18 N O10 P InChI=1S/C10H18NO10P/c1-4
    (12)11-7-9(20-5(2)13)8(14
    )6(21-10(7)15)3-19-22(16,
    17)18/h6-10,14-15H,3H2,1-
    2H3,(H,11,12)(H2,16,17,18
    )/t6-,7+,8-,9-,10?/m1/s1;
    LMXWGHPJIXYEIE-QWIPYHCPSA-N    		 CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[
    CH](O)[CH]1OC(C)=O; CC(=O)N[C@H]1[C@H]([
    C@@H]([C@H](OC1O)COP(=O)(O)O)O)OC(=O)C;
    CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O
    )=O)[C@@H](O)[C@@H]1OC(C)=O; CC(=O)NC1C(
    C(C(OC1O)COP(=O)(O)O)O)OC(=O)C    		 {[(2R,3S,4R,5S,6S)-5-acetamido-3,6-dihydroxy-4-(2-oxopropyl)oxan-2-yl]methoxy}phosphonic acid
    35686 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
    35687 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
    35688 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
    35689 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
    35690 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
    35691 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
    35692 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
    35693 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
    35694 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
    35695 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
    35696 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
    35697 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
    35698 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
    35699 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
    35700 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
    35701 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
    35702 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
    35703 OAT
    CHEMBL5411883    		 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
    35704 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
    35705 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
    35706 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
    35707 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
    35708 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
    35709 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
    35710 OB0
    CHEMBL5407560    		 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
    35711 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
    35712 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
    35713 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
    35714 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
    35715 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
    35716 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
    35717 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
    35718 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
    35719 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
    35720 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
    35721 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
    35722 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
    35723 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
    35724 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
    35725 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
    35726 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
    35727 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
    35728 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
    35729 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
    35730 OBK
    ZINC000004716421    		 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
    35731 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
    35732 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
    35733 OBN
    CHEMBL222863
    DB01092
    ZINC000008143614    		 15 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
    35734 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
    35735 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
    35736 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
    35737 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
    35738 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
    35739 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
    35740 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
    35741 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
    35742 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
    35743 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
    35744 OBZ
    CHEMBL443652
    ZINC000000155377    		 9 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
    35745 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
    35746 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
    35747 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
    35748 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
    35749 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
    35750 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
    35751 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
    35752 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
    35753 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
    35754 OC9
    CHEMBL26215
    DB12452
    ZINC000001532735    		 13 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
    35755 OCA
    CHEMBL324846
    DB04519
    ZINC000001530416    		 119 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)
    35756 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
    35757 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)
    35758 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
    35759 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
    35760 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
    35761 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
    35762 OCH
    CHEMBL186422
    DB04745
    ZINC000008579298    		 12 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
    35763 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
    35764 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
    35765 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
    35766 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
    35767 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
    35768 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
    35769 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
    35770 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
    35771 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
    35772 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
    35773 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
    35774 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
    35775 OCU
    CHEMBL5430699    		 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
    35776 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
    35777 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
    35778 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
    35779 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
    35780 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
    35781 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
    35782 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
    35783 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
    35784 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
    35785 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
    35786 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)
    35787 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
    35788 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
    35789 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
    35790 OD9
    CHEMBL5439911    		 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
    35791 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
    35792 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
    35793 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
    35794 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
    35795 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
    35796 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
    35797 ODG
    CHEMBL5583913    		 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
    35798 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
    35799 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
    35800 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
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).