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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    31401
    OS9    		 1 C29 H33 N3 O3 InChI=1S/C29H33N3O3/c1-34
    -26-12-5-6-13-27(26)35-25
    -11-7-10-24(20-25)21-31-1
    8-15-29(16-19-31)28(33)30
    -22-32(29)17-14-23-8-3-2-
    4-9-23/h2-13,20H,14-19,21
    -22H2,1H3,(H,30,33);
    MRXASGVUQJVWMP-UHFFFAOYSA-N    		 COc1ccccc1Oc2cccc(c2)CN3CCC4(CC3)C(=O)NC
    N4CCc5ccccc5; COc1ccccc1Oc2cccc(CN3CCC4(
    CC3)N(CCc5ccccc5)CNC4=O)c2    		 8-[[3-(2-methoxyphenoxy)phenyl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one;
    LMD-009
    31402
    OSA
    CHEMBL1092443
    ZINC000005010475    		 2 C20 H15 N3 O8 S2 InChI=1S/C20H15N3O8S2/c21
    -12-1-3-16-10(5-12)8-18(3
    3(29,30)31)19(20(16)25)23
    -22-13-2-4-15-11(6-13)7-1
    4(9-17(15)24)32(26,27)28/
    h1-9,24-25H,21H2,(H,26,27
    ,28)(H,29,30,31)/b23-22+;
    ZSHNSNDVNDUHIM-GHVJWSGMSA-N    		 c1cc2c(cc1N)cc(c(c2O)N=Nc3ccc4c(c3)cc(cc
    4O)S(=O)(=O)O)S(=O)(=O)O; Nc1ccc2c(O)c(N
    =Nc3ccc4c(O)cc(cc4c3)[S](O)(=O)=O)c(cc2c
    1)[S](O)(=O)=O; O=S(=O)(O)c4cc3cc(/N=N/c
    2c(O)c1c(cc(cc1)N)cc2S(=O)(=O)O)ccc3c(O)
    c4; c1cc2c(cc1N)cc(c(c2O)/N=N/c3ccc4c(c3
    )cc(cc4O)S(=O)(=O)O)S(=O)(=O)O    		 7-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
    31403
    OSB
    DB02251    		 9 C11 H10 O5 InChI=1S/C11H10O5/c12-9(5
    -6-10(13)14)7-3-1-2-4-8(7
    )11(15)16/h1-4H,5-6H2,(H,
    13,14)(H,15,16);
    YIVWQNVQRXFZJB-UHFFFAOYSA-N    		 O=C(O)c1ccccc1C(=O)CCC(=O)O; OC(=O)CCC(=
    O)c1ccccc1C(O)=O; c1ccc(c(c1)C(=O)CCC(=O
    )O)C(=O)O    		 2-SUCCINYLBENZOATE;
    O-SUCCINYLBENZOATE
    31404
    OSC
    CHEMBL541173
    ZINC000003952509    		 2 C34 H44 N6 O5 InChI=1S/C34H44N6O5/c35-3
    4(36)39-16-14-24(21-39)13
    -15-37-31(43)29-19-25-11-
    12-26(41)20-28(25)40(29)3
    3(45)27(17-22-7-3-1-4-8-2
    2)38-32(44)30(42)18-23-9-
    5-2-6-10-23/h1-10,14,25-3
    0,41-42H,11-13,15-21H2,(H
    3,35,36)(H,37,43)(H,38,44
    )/t25-,26+,27+,28-,29-,30
    +/m0/s1;
    YNAKQOCSOOKXJP-VCNFNBSBSA-N    		 NC(=N)N1CC=C(CCNC(=O)[CH]2C[CH]3CC[CH](O
    )C[CH]3N2C(=O)[CH](Cc4ccccc4)NC(=O)[CH](
    O)Cc5ccccc5)C1; c1ccc(cc1)CC(C(=O)N2C3CC
    (CCC3CC2C(=O)NCCC4=CCN(C4)C(=N)N)O)NC(=O
    )C(Cc5ccccc5)O; O=C(NC(C(=O)N1C3CC(O)CCC
    3CC1C(=O)NCCC2=CCN(C(=[N@H])N)C2)Cc4cccc
    c4)C(O)Cc5ccccc5; NC(=N)N1CC=C(CCNC(=O)[
    C@@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)
    [C@@H](Cc4ccccc4)NC(=O)[C@H](O)Cc5ccccc5
    )C1; c1ccc(cc1)C[C@H](C(=O)N2[C@H]3C[C@@
    H](CC[C@H]3C[C@H]2C(=O)NCCC4=CCN(C4)C(=N
    )N)O)NC(=O)[C@@H](Cc5ccccc5)O    		 (2R,3AS,6R,7AS)-N-(2-{1-[AMINO(IMINO)METHYL]-2,5-DIHYDRO-1H-PYRROL-3-YL}ETHYL)-6-HYDROXY-1-{N-[(2S)-2-HYDROXY-3-PHENYLPROPANOYL]PHENYLALANYL}OCTAHYDRO-1H-INDOLE-2-CARBOXAMIDE;
    OSCILLARIN;
    (2R,3AS,6R,7AS)-6-HYDROXY-1-{(2R)-2-[(2R)-2-HYDROXY-3-PHENYL-PROPIONYLAMINO]-3-PHENYL-PROPIONYL}-OCTAHYDORO-INDOLE-2-CARBOXYLIC ACID [2-(1-CARBAMIMIDOYL-2,5-DIHYDRO-1H-PYRROL-3-YL)-ETHYL]-AMIDE
    31405
    OSD
    CHEMBL4465509    		 16 C20 H23 N3 O InChI=1S/C20H23N3O/c1-12(
    2)24-19-7-5-14(9-16(19)11
    -21)15-4-6-17-13(3)8-20(2
    2)23-18(17)10-15/h4-10,12
    H,11,21H2,1-3H3,(H2,22,23
    );
    RMUSFJBGBOTWMV-UHFFFAOYSA-N    		 c1(N)nc2c(c(c1)C)ccc(c2)c3cc(c(cc3)OC(C)
    C)CN; Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OC
    (C)C)N; CC(C)Oc1ccc(cc1CN)c2ccc3c(C)cc(N
    )nc3c2    		 7-{3-(aminomethyl)-4-[(propan-2-yl)oxy]phenyl}-4-methylquinolin-2-amine
    31406
    OSE
    CHEMBL28885
    DB03497
    ZINC000004095907    		 1 C3 H7 N O6 S InChI=1S/C3H7NO6S/c4-2(3(
    5)6)1-10-11(7,8)9/h2H,1,4
    H2,(H,5,6)(H,7,8,9)/t2-/m
    0/s1;
    LFZGUGJDVUUGLK-REOHCLBHSA-N    		 C([C@@H](C(=O)O)N)OS(=O)(=O)O; O=S(=O)(O
    )OCC(C(=O)O)N; N[CH](CO[S](O)(=O)=O)C(O)
    =O; C(C(C(=O)O)N)OS(=O)(=O)O; N[C@@H](CO
    [S](O)(=O)=O)C(O)=O    		 O-SULFO-L-SERINE
    31407
    OSF    		 19 C8 H17 O4 S InChI=1S/C8H18O4S/c1-2-3-
    4-5-6-7-8-12-13(9,10)11/h
    2-8H2,1H3,(H,9,10,11)/p-1;
    UZZYXUGECOQHPU-UHFFFAOYSA-M    		 [O-]S(=O)(=O)OCCCCCCCC; CCCCCCCCOS(=O)(=
    O)[O-]; CCCCCCCCO[S]([O-])(=O)=O    		 octyl sulfate
    31408
    OSG
    CHEMBL4588416    		 12 C20 H23 N3 O InChI=1S/C20H23N3O/c1-3-8
    -24-19-7-5-14(10-16(19)12
    -21)15-4-6-17-13(2)9-20(2
    2)23-18(17)11-15/h4-7,9-1
    1H,3,8,12,21H2,1-2H3,(H2,
    22,23);
    WKYWHPWEQYJUAT-UHFFFAOYSA-N    		 c21nc(N)cc(c1ccc(c2)c3ccc(OCCC)c(c3)CN)C
    ; CCCOc1ccc(cc1CN)c2ccc3c(cc(nc3c2)N)C;
    CCCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2    		 7-[3-(aminomethyl)-4-propoxyphenyl]-4-methylquinolin-2-amine
    31409
    OSI    		 1 C20 H17 Cl N2 O2 InChI=1S/C20H17ClN2O2/c1-
    20(8-9-25-18-7-6-14(21)10
    -16(18)20)19(24)23-17-12-
    22-11-13-4-2-3-5-15(13)17
    /h2-7,10-12H,8-9H2,1H3,(H
    ,23,24)/t20-/m1/s1;
    CPQDCUNLQZNEBN-HXUWFJFHSA-N    		 C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3c
    ccc4; Clc1ccc2OCCC(C)(c2c1)C(=O)Nc1cncc2
    ccccc21; C[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3
    cncc4ccccc34; CC1(CCOc2c1cc(cc2)Cl)C(=O)
    Nc3cncc4c3cccc4; C[C@]1(CCOc2ccc(Cl)cc12
    )C(=O)Nc3cncc4ccccc34    		 (4R)-6-chloro-N-(isoquinolin-4-yl)-4-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    31410
    OSJ
    CHEMBL4464663    		 8 C19 H21 N3 O InChI=1S/C19H21N3O/c1-3-2
    3-18-7-5-13(9-15(18)11-20
    )14-4-6-16-12(2)8-19(21)2
    2-17(16)10-14/h4-10H,3,11
    ,20H2,1-2H3,(H2,21,22);
    AGWWSGQCTLAMKS-UHFFFAOYSA-N    		 CCOc1ccc(cc1CN)c2ccc3c(C)cc(N)nc3c2; NCc
    1cc(ccc1OCC)c2ccc3c(c2)nc(cc3C)N; CCOc1c
    cc(cc1CN)c2ccc3c(cc(nc3c2)N)C    		 7-[3-(aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine
    31411
    OSL
    ZINC000013532377    		 0 C3 H6 O7 S InChI=1S/C3H6O7S/c4-2(3(5
    )6)1-10-11(7,8)9/h2,4H,1H
    2,(H,5,6)(H,7,8,9)/t2-/m1
    /s1;
    WBBSXOGBMVRPSH-UWTATZPHSA-N    		 O[CH](CO[S](O)(=O)=O)C(O)=O; O[C@H](CO[S
    ](O)(=O)=O)C(O)=O; O=S(=O)(OCC(O)C(=O)O)
    O; C(C(C(=O)O)O)OS(=O)(=O)O; C([C@H](C(=
    O)O)O)OS(=O)(=O)O    		 (2R)-2-hydroxy-3-(sulfooxy)propanoic acid
    31412
    OSM    		 49 C H5 N O S InChI=1S/CH5NOS/c2-1-4-3/
    h4H,1-2H2;
    KONFWJXIYYGXOO-UHFFFAOYSA-N    		 C(N)S=O; NC[S@H]=O; C(N)[S@@H]=O; O=SCN;
    NC[SH]=O    		 1-(OXIDOSULFANYL)METHANAMINE
    31413
    OSN
    CHEMBL5089448    		 7 C25 H31 N3 O2 InChI=1S/C25H31N3O2/c1-18
    -16-24(29)27-22-11-6-9-20
    (25(22)26-18)8-4-3-5-14-2
    8-15-7-10-19-12-13-21(30-
    2)17-23(19)28/h4,6,8-9,11
    -13,17-18,26H,3,5,7,10,14
    -16H2,1-2H3,(H,27,29)/b8-
    4+/t18-/m1/s1;
    VBTDHMQUNCGCSZ-SBLNNXNXSA-N    		 CC1CC(=O)Nc2cccc(c2N1)C=CCCCN3CCCc4c3cc(
    cc4)OC; COc1ccc2CCCN(CCCC=Cc3cccc4NC(=O)
    C[CH](C)Nc34)c2c1; COc1ccc2CCCN(CCC/C=C/
    c3cccc4NC(=O)C[C@@H](C)Nc34)c2c1; C[C@@H
    ]1CC(=O)Nc2cccc(c2N1)/C=C/CCCN3CCCc4c3cc
    (cc4)OC    		 (4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
    31414
    OSO    		 2 C23 H29 N2 O4 InChI=1S/C23H28N2O4/c1-4-
    16-13-25-11-9-18-17-7-5-6
    -8-20(17)24-21(18)23(22(2
    7)28-3,14-29-15(2)26)19(1
    6)10-12-25/h4-8,19,24H,9-
    14H2,1-3H3/p+1/b16-4-/t19
    -,23-/m0/s1;
    ZNCUMLJVNWXVLT-ISNKGDJGSA-O    		 CC=C1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@]([C
    @H]1CC2)(COC(=O)C)C(=O)OC; COC(=O)[C@@]1
    (COC(C)=O)[C@H]2CC[N@@H+](CCc3c1[nH]c4cc
    ccc34)C\C2=C\C; COC(=O)[C]1(COC(C)=O)[CH
    ]2CC[NH+](CCc3c1[nH]c4ccccc34)CC2=CC; CC
    =C1C[NH+]2CCc3c4ccccc4[nH]c3C(C1CC2)(COC
    (=O)C)C(=O)OC    		 stemmadenine acetate;
    methyl (1~{S},2~{S},14~{S})-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5,7,9-tetraene-2-carboxylate
    31415
    OSP
    CHEMBL328560
    DB08329
    ZINC000000002119    		 1 C10 H14 N2 O4 S2 InChI=1S/C10H14N2O4S2/c11
    -18(15,16)10-5-3-9(4-6-10
    )12-7-1-2-8-17(12,13)14/h
    3-6H,1-2,7-8H2,(H2,11,15,
    16);
    HMHVCUVYZFYAJI-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)N2CCCC[S]2(=O)=O;
    c1cc(ccc1N2CCCCS2(=O)=O)S(=O)(=O)N; O=S2
    (=O)N(c1ccc(cc1)S(=O)(=O)N)CCCC2    		 SULTHIAME;
    4-(1,1-DIOXIDO-1,2-THIAZINAN-2-YL)BENZENESULFONAMIDE
    31416
    OSQ    		 7 C22 H24 F2 N4 O2 InChI=1S/C22H24F2N4O2/c1-
    14-20(29)27-17-9-4-8-16(1
    9(17)26-14)21(30)25-12-22
    (23,24)13-28-11-5-7-15-6-
    2-3-10-18(15)28/h2-4,6,8-
    10,14,26H,5,7,11-13H2,1H3
    ,(H,25,30)(H,27,29)/t14-/
    m1/s1;
    HTEQIZSWLJNYLH-CQSZACIVSA-N    		 C[C@H]1Nc2c(NC1=O)cccc2C(=O)NCC(F)(F)CN3
    CCCc4ccccc34; C[C@@H]1C(=O)Nc2cccc(c2N1)
    C(=O)NCC(CN3CCCc4c3cccc4)(F)F; CC1C(=O)N
    c2cccc(c2N1)C(=O)NCC(CN3CCCc4c3cccc4)(F)
    F; C[CH]1Nc2c(NC1=O)cccc2C(=O)NCC(F)(F)C
    N3CCCc4ccccc34    		 (3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-carboxamide
    31417
    OSR    		 28 C31 H35 Br N4 O4 InChI=1S/C31H35BrN4O4/c1-
    4-20(2)29-30(38)34(18-22-
    11-14-26(40-3)25-8-6-5-7-
    24(22)25)19-27-35(16-15-2
    8(37)36(27)29)31(39)33-17
    -21-9-12-23(32)13-10-21/h
    5-14,20,27,29H,4,15-19H2,
    1-3H3,(H,33,39)/t20-,27+,
    29-/m0/s1;
    ZFXGQLLQQPADFS-XHGLXQHVSA-N    		 CC[C@H](C)[C@@H]1N2[C@H](CN(Cc3ccc(OC)c4
    ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc
    5; CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc
    3ccc(cc3)Br)Cc4ccc(c5c4cccc5)OC; CC[C@H]
    (C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)N
    Cc3ccc(cc3)Br)Cc4ccc(c5c4cccc5)OC; CC[CH
    ](C)[CH]1N2[CH](CN(Cc3ccc(OC)c4ccccc34)C
    1=O)N(CCC2=O)C(=O)NCc5ccc(Br)cc5    		 (6S,9aS)-N-[(4-bromophenyl)methyl]-6-[(2S)-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
    31418
    OSS
    DB03187
    ZINC000005975463    		 1 C11 H23 N O3 S3 InChI=1S/C11H23NO3S3/c12-
    9-16-7-5-10(18-17-8-6-13)
    3-1-2-4-11(14)15/h10,13H,
    1-9,12H2,(H,14,15)/t10-/m
    0/s1;
    BFRWEULQQALYNZ-JTQLQIEISA-N    		 C(CCC(=O)O)C[C@@H](CCSCN)SSCCO; NCSCC[CH
    ](CCCCC(O)=O)SSCCO; C(CCC(=O)O)CC(CCSCN)
    SSCCO; NCSCC[C@H](CCCCC(O)=O)SSCCO; O=C(
    O)CCCCC(SSCCO)CCSCN    		 6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID
    31419
    OST
    DB08330    		 1 C19 H18 O3 InChI=1S/C19H18O3/c1-21-1
    4-18(19(20)22-2)17-11-7-6
    -10-16(17)13-12-15-8-4-3-
    5-9-15/h3-14H,1-2H3/b13-1
    2+,18-14+;
    VEJCBCPEURAYAS-MEAXDALNSA-N    		 O=C(OC)\C(=C\OC)c2ccccc2\C=C\c1ccccc1; C
    O/C=C(/C(=O)OC)c1ccccc1\C=C\c2ccccc2; CO
    \C=C(/c1ccccc1\C=C\c2ccccc2)\C(=O)OC; CO
    C=C(C(=O)OC)c1ccccc1C=Cc2ccccc2; COC=C(c
    1ccccc1C=Cc2ccccc2)C(=O)OC    		 METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE
    31420
    OSU    		 0 C20 H36 O12 InChI=1S/C20H36O12/c1-2-3
    -4-5-6-7-13(23)29-9-12-15
    (25)18(28)20(10-22,31-12)
    32-19-17(27)16(26)14(24)1
    1(8-21)30-19/h11-12,14-19
    ,21-22,24-28H,2-10H2,1H3/
    t11-,12-,14-,15-,16+,17-,
    18+,19-,20+/m1/s1;
    AWSYOWHJNGZJGU-OASARBKBSA-N    		 CCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(
    O2)CO)O)O)O)O)O; CCCCCCCC(=O)OC[C@@H]1[C
    @H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C
    @H]([C@@H]([C@H](O2)CO)O)O)O)O)O; CCCCCC
    CC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](CO)[CH
    ](O)[CH](O)[CH]2O)[CH](O)[CH]1O; CCCCCCC
    C(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO
    )[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H
    ]1O; O=C(OCC2OC(OC1OC(CO)C(O)C(O)C1O)(C(
    O)C2O)CO)CCCCCCC    		 N-OCTANOYLSUCROSE;
    N-OCTANOYL-B-D-FRUCTOFURANOSYL-A-D-GLUCOPYRANOSIDE;
    SUCROSE MONOCAPROYLATE
    31421
    OSV    		 1 C27 H31 F N4 O3 Ru S4 InChI=1S/C20H16FN3O3.C6H1
    2S3.CH2NS.Ru/c1-8(2)27-10
    -3-4-13-11(6-10)14-16-15(
    19(25)24-20(16)26)12-5-9(
    21)7-22-17(12)18(14)23-13
    ;1-2-8-5-6-9-4-3-7-1;2-1-
    3;/h3-8,15H,1-2H3,(H3,22,
    23,24,25,26);1-6H2;2-3H;/
    q;;-1;/p+1/t15-;;;/m0.../
    s1;
    ACWICPOFNPWEAE-CFZZCFLMSA-O    		 CC(C)Oc1ccc2N3C4=C5N(C=C(F)C=C5[CH]6C(=O
    )NC(=O)C6=C4c2c1)[Ru]378(NC#[SH])[SH]9CC
    [SH]7CC[SH]8CC9; CC(C)Oc1ccc2c(c1)C3=C4C
    (C5=CC(=CN6C5=C3N2[Ru]678(S9CCS7CCS8CC9)
    NC#S)F)C(=O)NC4=O; CC(C)Oc1ccc2N3C4=C5N(
    C=C(F)C=C5[C@@H]6C(=O)NC(=O)C6=C4c2c1)[R
    u]378(NC#[SH])[SH]9CC[SH]7CC[SH]8CC9    		 RUTHENIUM OCTASPORINE 4
    31422
    OSW    		 2 C10 H16 B18 Co N2 O4 S2 InChI=1S/2C5H8B9NO2S.Co/c
    2*15-18(16,17)3-1-2-5-4-6
    -8-7(5)11(5)9(4,5)10(4,6)
    12(6,8)13(7,8,11)14(9,10,
    11)12;/h2*1-3H2,(H2,15,16
    ,17);/q;;+6;
    DXWIVFNCHIEEQK-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787B911[
    C+2]232([C+]4%105[Co]76121234B567B118B55
    9B66%10B272B667B%1055B911B565[C+]318[C+2
    ]4752CCCS(=O)(=O)N)CCCS(=O)(=O)N; N[S](=
    O)(=O)CCC[C++]123[C+]45[B]678[B]149[B]6%
    10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%1
    0%13%17[B]29%11[B]3%15%17[Co]%14%16%18%1
    9[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%2
    3%27%28[B]%25%29%30[B]%21%26%31[B]%29%32
    %33[B]%27%30%34[B]%18%32([B]%19%22%31%33
    )[C++]%24%28%34CCC[S](N)(=O)=O    		 Metala-Carborane di-propyl-sulfonamide
    31423
    OSX    		 1 C24 H20 Cl F N8 O S InChI=1S/C24H20ClFN8OS/c1
    -14-24(36-13-27-14)17-9-2
    9-32(10-17)21(8-15-2-3-15
    )19-6-4-16(11-34(19)35)22
    -20(33-12-28-30-31-33)7-5
    -18(25)23(22)26/h4-7,9-13
    ,15,21H,2-3,8H2,1H3/t21-/
    m1/s1;
    LVFYRSDTZFJORD-OAQYLSRUSA-N    		 Cc1c(scn1)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4
    [O-])c5c(ccc(c5F)Cl)n6cnnn6; Cc1ncsc1c2c
    nn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(
    F)c(Cl)ccc5n6cnnn6; Cc1ncsc1c1cnn(c1)C(C
    C1CC1)c1ccc(c[n+]1[O-])c1c(F)c(Cl)ccc1n1
    cnnn1; Cc1ncsc1c2cnn(c2)[CH](CC3CC3)c4cc
    c(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6; Cc1
    c(scn1)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]
    4[O-])c5c(ccc(c5F)Cl)n6cnnn6    		 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole
    31424
    OSY
    CHEMBL4596884    		 4 C17 H17 N3 InChI=1S/C17H17N3/c1-11-8
    -17(19)20-16-9-14(6-7-15(
    11)16)13-4-2-12(10-18)3-5
    -13/h2-9H,10,18H2,1H3,(H2
    ,19,20);
    ODOXISOTMVXLOX-UHFFFAOYSA-N    		 Cc1cc(nc2c1ccc(c2)c3ccc(cc3)CN)N; NCc1cc
    c(cc1)c2ccc3c(C)cc(N)nc3c2; Cc1cc(N)nc2c
    c(ccc12)c3ccc(CN)cc3    		 7-[4-(aminomethyl)phenyl]-4-methylquinolin-2-amine
    31425
    OSZ
    CHEMBL4792880    		 1 C32 H41 N7 O3 InChI=1S/C32H41N7O3/c33-2
    9-27(22-36-39(29)26-9-5-2
    -6-10-26)31(41)35-21-24-1
    1-14-25(15-12-24)30(40)37
    -28(16-13-23-7-3-1-4-8-23
    )32(42)38-19-17-34-18-20-
    38/h2,5-6,9-12,14-15,22-2
    3,28,34H,1,3-4,7-8,13,16-
    21,33H2,(H,35,41)(H,37,40
    )/t28-/m0/s1;
    ZUFIQRHWQJDYDJ-NDEPHWFRSA-N    		 Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC
    3CCCCC3)C(=O)N4CCNCC4)c5ccccc5; c1ccc(cc
    1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NC(CCC
    4CCCCC4)C(=O)N5CCNCC5)N; Nc1n(ncc1C(=O)N
    Cc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)
    N4CCNCC4)c5ccccc5; c1ccc(cc1)n2c(c(cn2)C
    (=O)NCc3ccc(cc3)C(=O)N[C@@H](CCC4CCCCC4)
    C(=O)N5CCNCC5)N    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    31426
    OT0    		 1 C22 H31 Cl2 N3 O3 InChI=1S/C22H31Cl2N3O3/c1
    -15-11-22(12-16(2)30-15,2
    6-19-5-3-18(24)4-6-19)21(
    29)27-9-7-17(8-10-27)14-2
    5-20(28)13-23/h3-6,15-17,
    26H,7-14H2,1-2H3,(H,25,28
    )/t15-,16+,22+;
    VYYOGEHPAMZPSQ-BRLLKYFNSA-N    		 CC1CC(CC(O1)C)(C(=O)N2CCC(CC2)CNC(=O)CCl
    )Nc3ccc(cc3)Cl; C[C@@H]1C[C@@](C[C@H](C)
    O1)(Nc2ccc(Cl)cc2)C(=O)N3CC[C@@H](CC3)CN
    C(=O)CCl; C[C@@H]1CC(C[C@@H](O1)C)(C(=O)
    N2CCC(CC2)CNC(=O)CCl)Nc3ccc(cc3)Cl; C[CH
    ]1C[C](C[CH](C)O1)(Nc2ccc(Cl)cc2)C(=O)N3
    CC[CH](CC3)CNC(=O)CCl    		 2-chloranyl-~{N}-[[1-[(2~{S},6~{R})-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide;
    RU78299
    31427
    OT1    		 1 C19 H25 Cl Ir N2 InChI=1S/C10H15.C9H10N2.C
    lH.Ir/c1-6-7(2)9(4)10(5)8
    (6)3;1-10-7-11(2)9-6-4-3-
    5-8(9)10;;/h1-5H3;3-6H,1-
    2H3;1H;/q;;;+1/p-1;
    FEMPBTXZISTUOL-UHFFFAOYSA-M    		 CC1C(C)C(C)C(C)C1C.Cn2c([Ir]Cl)[n](C)c3c
    cccc23; CC12C3([Ir]145(C2(C4(C53C)C)C)(C
    6=[N](c7ccccc7N6C)C)Cl)C    		 2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-iridapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole
    31428
    OT2    		 3 C20 H16 N2 O10 S3 InChI=1S/C20H16N2O10S3/c2
    3-16-7-5-11-9-12(33(24,25
    )26)10-18(35(30,31)32)19(
    11)20(16)22-21-15-6-8-17(
    34(27,28)29)14-4-2-1-3-13
    (14)15/h1-10,20-22H,(H,24
    ,25,26)(H,27,28,29)(H,30,
    31,32)/t20-/m0/s1;
    DOHFSJYQGWYGDQ-FQEVSTJZSA-N    		 O[S](=O)(=O)c1cc2C=CC(=O)[CH](NNc3ccc(c4
    ccccc34)[S](O)(=O)=O)c2c(c1)[S](O)(=O)=O
    ; c1ccc2c(c1)c(ccc2S(=O)(=O)O)NNC3c4c(cc
    (cc4S(=O)(=O)O)S(=O)(=O)O)C=CC3=O; O[S](
    =O)(=O)c1cc2C=CC(=O)[C@H](NNc3ccc(c4cccc
    c34)[S](O)(=O)=O)c2c(c1)[S](O)(=O)=O    		 7-oxidanylidene-8-[2-(4-sulfonaphthalen-1-yl)hydrazinyl]-8~{H}-naphthalene-1,3-disulfonic acid
    31429
    OT4
    CHEMBL4595918    		 4 C18 H19 N3 InChI=1S/C18H19N3/c1-12-9
    -18(20)21-17-11-15(5-6-16
    (12)17)14-4-2-3-13(10-14)
    7-8-19/h2-6,9-11H,7-8,19H
    2,1H3,(H2,20,21);
    KEWLPOCHRHJHLA-UHFFFAOYSA-N    		 NCCc1cccc(c1)c2cc3c(cc2)c(cc(N)n3)C; Cc1
    cc(nc2c1ccc(c2)c3cccc(c3)CCN)N; Cc1cc(N)
    nc2cc(ccc12)c3cccc(CCN)c3    		 7-[3-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine
    31430
    OT5
    CHEMBL3688339    		 1 C25 H28 Cl2 N4 O2 InChI=1S/C25H28Cl2N4O2/c1
    -14(32)18-12-28-22-9-8-21
    (16-10-19(26)25(33)20(27)
    11-16)30-24(22)23(18)29-1
    7-6-4-15(5-7-17)13-31(2)3
    /h8-12,15,17,33H,4-7,13H2
    ,1-3H3,(H,28,29)/t15-,17-;
    DKZYXHCYPUVGAF-JCNLHEQBSA-N    		 CC(=O)c1cnc2ccc(nc2c1NC3CCC(CC3)CN(C)C)c
    4cc(c(c(c4)Cl)O)Cl; CN(C)C[CH]1CC[CH](CC
    1)Nc2c(cnc3ccc(nc23)c4cc(Cl)c(O)c(Cl)c4)
    C(C)=O; CN(C)C[C@@H]1CC[C@H](CC1)Nc2c(cn
    c3ccc(nc23)c4cc(Cl)c(O)c(Cl)c4)C(C)=O; C
    lc4cc(c1nc2c(c(cnc2cc1)C(=O)C)NC3CCC(CN(
    C)C)CC3)cc(Cl)c4O    		 1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-({trans-4-[(dimethylamino)methyl]cyclohexyl}amino)-1,5-naphthyridin-3-yl]ethanone;
    OTSSP167
    31431
    OT6    		 1 C19 H21 Cl N4 O InChI=1S/C19H21ClN4O/c1-1
    3-4-5-22-10-17(13)24-18(2
    5)8-14-6-15(20)9-16(7-14)
    23-12-19(2,3)11-21/h4-7,9
    -10,23H,8,12H2,1-3H3,(H,2
    4,25);
    UELOTNVORDVOMK-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)NCC(C)(C)C
    #N; O=C(Nc1cnccc1C)Cc1cc(NCC(C)(C)C#N)cc
    (Cl)c1; Cc1ccncc1NC(=O)Cc2cc(Cl)cc(NCC(C
    )(C)C#N)c2    		 2-{3-chloro-5-[(2-cyano-2-methylpropyl)amino]phenyl}-N-(4-methylpyridin-3-yl)acetamide
    31432
    OT7    		 1 C24 H21 Cl F N9 O InChI=1S/C24H21ClFN9O/c1-
    32-19(8-9-28-32)17-11-29-
    33(12-17)22(10-15-2-3-15)
    20-6-4-16(13-35(20)36)23-
    21(34-14-27-30-31-34)7-5-
    18(25)24(23)26/h4-9,11-15
    ,22H,2-3,10H2,1H3/t22-/m1
    /s1;
    DMOBSIYHBZREAR-JOCHJYFZSA-N    		 Cn1nccc1c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]
    4[O-])c5c(F)c(Cl)ccc5n6cnnn6; Fc1c(Cl)cc
    c(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)
    n1cc(cn1)c1ccnn1C; Cn1c(ccn1)c2cnn(c2)[C
    @H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)
    Cl)n6cnnn6; Cn1nccc1c2cnn(c2)[C@H](CC3CC
    3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn
    6; Cn1c(ccn1)c2cnn(c2)C(CC3CC3)c4ccc(c[n
    +]4[O-])c5c(ccc(c5F)Cl)n6cnnn6    		 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine
    31433
    OT8
    CHEMBL5090908    		 2 C21 H16 F3 N5 O InChI=1S/C21H16F3N5O/c22-
    21(23,24)20-12-15(10-11-2
    5-20)26-13-16-14-29(28-27
    -16)17-6-8-19(9-7-17)30-1
    8-4-2-1-3-5-18/h1-12,14H,
    13H2,(H,25,26);
    QWSDRNYEGNKRGV-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2)n3cc(nn3)CNc4ccnc(c
    4)C(F)(F)F; FC(F)(F)c1cc(NCc2cn(nn2)c3cc
    c(Oc4ccccc4)cc3)ccn1    		 ~{N}-[[1-(4-phenoxyphenyl)-1,2,3-triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
    31434
    OT9    		 1 C22 H24 O4 InChI=1S/C22H24O4/c1-25-1
    8-11-5-9-17(15-18)10-6-12
    -19-21(23)20(26-22(19)24)
    14-13-16-7-3-2-4-8-16/h2-
    5,7-9,11,15,20,23H,6,10,1
    2-14H2,1H3/t20-/m1/s1;
    WQRHSASTQIHYTQ-HXUWFJFHSA-N    		 COc1cccc(CCCC2=C(O)[C@@H](CCc3ccccc3)OC2
    =O)c1; COc1cccc(c1)CCCC=1C(=O)OC(CCc2ccc
    cc2)C=1O; COc1cccc(c1)CCCC2=C([C@H](OC2=
    O)CCc3ccccc3)O; COc1cccc(CCCC2=C(O)[CH](
    CCc3ccccc3)OC2=O)c1; COc1cccc(c1)CCCC2=C
    (C(OC2=O)CCc3ccccc3)O    		 (5R)-4-hydroxy-3-[3-(3-methoxyphenyl)propyl]-5-(2-phenylethyl)furan-2(5H)-one
    31435
    OTA
    CHEMBL139393
    DB03670
    ZINC000001551920    		 16 C10 H10 N2 O5 S InChI=1S/C10H10N2O5S/c13-
    7(10(16)17)12-8-6(9(14)15
    )4-1-2-11-3-5(4)18-8/h11H
    ,1-3H2,(H,12,13)(H,14,15)
    (H,16,17);
    ZIBMATWHOAGNTR-UHFFFAOYSA-N    		 O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2; C1CNC
    c2c1c(c(s2)NC(=O)C(=O)O)C(=O)O; OC(=O)C(
    =O)Nc1sc2CNCCc2c1C(O)=O    		 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID
    31436
    OTB    		 0 C5 H10 O3 InChI=1/C5H10O3/c1-5(2,3)
    8-4(6)7/h1-3H3,(H,6,7)/f/
    h6H;
    XKXIQBVKMABYQJ-BRMMOCHJCR    		 CC(C)(C)OC(=O)O; O=C(O)OC(C)(C)C; CC(C)(
    C)OC(O)=O    		 TERTIARY-BUTOXYFORMIC ACID
    31437
    OTC
    CHEMBL1517
    DB00595
    ZINC000095626782    		 1 C22 H24 N2 O9 InChI=1S/C22H24N2O9/c1-21
    (32)7-5-4-6-8(25)9(7)15(2
    6)10-12(21)17(28)13-14(24
    (2)3)16(27)11(20(23)31)19
    (30)22(13,33)18(10)29/h4-
    6,12-14,17,25,27-29,32-33
    H,1-3H3,(H2,23,31)/t12-,1
    3-,14+,17+,21-,22+/m1/s1;
    IWVCMVBTMGNXQD-PXOLEDIWSA-N    		 CC1(c2cccc(c2C(=O)C3=C(C4(C(C(C31)O)C(C(
    =C(C4=O)C(=O)N)O)N(C)C)O)O)O)O; C[C@]1(c
    2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@
    @H]31)O)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)
    O)O)O)O; CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H
    ]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=O
    )c4c(O)cccc4[C@@]3(C)O; O=C3C2=C(O)C1(O)
    C(=O)C(=C(O)C(N(C)C)C1C(O)C2C(O)(c4cccc(
    O)c34)C)C(=O)N; CN(C)[CH]1[CH]2[CH](O)[C
    H]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)C(=O
    )c4c(O)cccc4[C]3(C)O    		 OXYTETRACYCLINE
    31438
    OTD    		 2 C6 H6 N2 O5 InChI=1S/C6H6N2O5/c9-4(10
    )2-1-3(5(11)12)8-6(13)7-2
    /h1-2H,(H,9,10)(H,11,12)(
    H2,7,8,13)/t2-/m1/s1;
    WVCOMWPLPGATRR-UWTATZPHSA-N    		 C1=C(NC(=O)NC1C(=O)O)C(=O)O; OC(=O)[CH]1
    NC(=O)NC(=C1)C(O)=O; OC(=O)[C@@H]1NC(=O)
    NC(=C1)C(O)=O; C1=C(NC(=O)N[C@H]1C(=O)O)
    C(=O)O; O=C(O)C1C=C(C(=O)O)NC(=O)N1    		 2-OXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4,6-DICARBOXYLIC ACID;
    HDDP
    31439
    OTE    		 0 C16 H34 O5 InChI=1/C16H34O5/c1-2-3-4
    -5-6-7-9-18-11-13-20-15-1
    6-21-14-12-19-10-8-17/h17
    H,2-16H2,1H3;
    FEOZZFHAVXYAMB-UHFFFAOYAF    		 O(CCCCCCCC)CCOCCOCCOCCO; CCCCCCCCOCCOCCO
    CCOCCO    		 2-{2-[2-(2-OCTYLOXY-ETHOXY)-ETHOXYL]-ETHOXY}ETHANOL
    31440
    OTF
    CHEMBL3793392
    ZINC000211282525    		 2 C20 H15 F2 N3 O2 InChI=1S/C20H15F2N3O2/c21
    -15-10-23-18(24-11-15)14-
    8-6-13(7-9-14)17-16(12-4-
    2-1-3-5-12)20(17,22)19(26
    )25-27/h1-11,16-17,27H,(H
    ,25,26)/t16-,17-,20+/m1/s
    1;
    MREATSZIGJDNKB-HLIPFELVSA-N    		 c1ccc(cc1)C2C(C2(C(=O)NO)F)c3ccc(cc3)c4n
    cc(cn4)F; ONC(=O)[C]1(F)[CH]([CH]1c2ccc(
    cc2)c3ncc(F)cn3)c4ccccc4; c1ccc(cc1)[C@@
    H]2[C@H]([C@@]2(C(=O)NO)F)c3ccc(cc3)c4nc
    c(cn4)F; ONC(=O)[C@]1(F)[C@@H]([C@H]1c2c
    cc(cc2)c3ncc(F)cn3)c4ccccc4    		 (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
    31441
    OTG
    ZINC000006523237    		 1 C14 H19 N O6 InChI=1S/C14H19NO6/c1-7-4
    -2-3-5-8(7)13(19)15-10-12
    (18)11(17)9(6-16)21-14(10
    )20/h2-5,9-12,14,16-18,20
    H,6H2,1H3,(H,15,19)/t9-,1
    0-,11-,12-,14+/m1/s1;
    ZWRASUMSHKKCJN-SKENRDBWSA-N    		 Cc1ccccc1C(=O)NC2C(C(C(OC2O)CO)O)O; Cc1c
    cccc1C(=O)N[CH]2[CH](O)O[CH](CO)[CH](O)[
    CH]2O; O=C(NC1C(O)C(O)C(OC1O)CO)c2ccccc2
    C; Cc1ccccc1C(=O)N[C@H]2[C@@H](O)O[C@H](
    CO)[C@@H](O)[C@@H]2O; Cc1ccccc1C(=O)N[C@
    @H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O    		 2-deoxy-2-{[(2-methylphenyl)carbonyl]amino}-alpha-D-glucopyranose;
    ORTHO-TOLUOYLGLUCOSAMINE;
    N-[(2-methylphenyl)carbonyl]-alpha-D-glucosamine;
    2-deoxy-2-{[(2-methylphenyl)carbonyl]amino}-alpha-D-glucose;
    2-deoxy-2-{[(2-methylphenyl)carbonyl]amino}-D-glucose;
    2-deoxy-2-{[(2-methylphenyl)carbonyl]amino}-glucose
    31442
    OTH    		 0 C6 H13 N O3 InChI=1S/C6H13NO3/c1-4(10
    -3)5(7-2)6(8)9/h4-5,7H,1-
    3H3,(H,8,9)/t4-,5+/m1/s1;
    ZLRWZUVKLXZLRT-UHNVWZDZSA-N    		 CC(C(C(=O)O)NC)OC; CN[C@@H]([C@@H](C)OC)
    C(O)=O; C[C@H]([C@@H](C(=O)O)NC)OC; O=C(
    O)C(NC)C(OC)C; CN[CH]([CH](C)OC)C(O)=O    		 N,O-dimethyl-L-threonine
    31443
    OTI    		 9 C29 H35 F N6 O5 S InChI=1S/C29H35FN6O5S/c1-
    5-41-26(37)22-21(15-34-10
    -11-36-18(13-34)14-35(28(
    36)40)16-29(3,4)27(38)39)
    32-24(25-31-9-12-42-25)33
    -23(22)19-7-6-8-20(30)17(
    19)2/h6-9,12,18,23H,5,10-
    11,13-16H2,1-4H3,(H,32,33
    )(H,38,39)/t18-,23?/m0/s1;
    YLJBFYZGSKMBEZ-XNUZUHMRSA-N    		 CCOC(=O)C1=C(NC(=NC1c2cccc(c2C)F)c3nccs3
    )CN4CCN5[C@@H](C4)CN(C5=O)CC(C)(C)C(=O)O
    ; CCOC(=O)C1=C(CN2CCN3[C@@H](C2)CN(CC(C)
    (C)C(O)=O)C3=O)NC(=N[C@H]1c4cccc(F)c4C)c
    5sccn5; CCOC(=O)C1=C(CN2CCN3[CH](C2)CN(C
    C(C)(C)C(O)=O)C3=O)NC(=N[CH]1c4cccc(F)c4
    C)c5sccn5; CCOC(=O)C1=C(NC(=NC1c2cccc(c2
    C)F)c3nccs3)CN4CCN5C(C4)CN(C5=O)CC(C)(C)
    C(=O)O    		 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid;
    Linvencorvir
    31444
    OTJ
    ZINC000263620622    		 1 C22 H22 Cl2 N8 O3 InChI=1S/C22H22Cl2N8O3/c1
    -35-22(34)27-16-6-2-13(3-
    7-16)20-21(24)29-18(28-20
    )11-25-19(33)9-4-14-10-15
    (23)5-8-17(14)32-12-26-30
    -31-32/h2-3,5-8,10,12,30-
    31H,4,9,11H2,1H3,(H,25,33
    )(H,27,34)(H,28,29);
    JTVUNKGTKMZKDP-UHFFFAOYSA-N    		 COC(=O)Nc1ccc(cc1)c2c([nH]c(n2)CNC(=O)CC
    c3cc(ccc3N4C=NNN4)Cl)Cl; COC(=O)Nc1ccc(c
    c1)c2nc(CNC(=O)CCc3cc(Cl)ccc3N4NNN=C4)[n
    H]c2Cl; O=C(OC)Nc1ccc(cc1)c2nc(nc2Cl)CNC
    (=O)CCc3cc(Cl)ccc3N4C=NNN4    		 Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate
    31445
    OTK
    CHEMBL372254
    ZINC000028526508    		 1 C26 H38 O10 InChI=1S/C26H38O10/c1-8-1
    0-19(28)34-18-12-24(6,36-
    15(5)27)16-11-17(33-22(29
    )13(3)9-2)14(4)20(16)21-2
    6(18,32)25(7,31)23(30)35-
    21/h9,14,16-18,20-21,31-3
    2H,8,10-12H2,1-7H3/b13-9-
    /t14-,16-,17+,18-,20+,21-
    ,24-,25+,26+/m0/s1;
    INROUDCDOCKFKL-SBRSFKGSSA-N    		 CCCC(=O)OC1CC(C2CC(C(C2C3C1(C(C(=O)O3)(C
    )O)O)C)OC(=O)C(=CC)C)(C)OC(=O)C; O=C3OC2
    C1C(C)C(OC(=O)\C(=C/C)C)CC1C(OC(=O)C)(CC
    (OC(=O)CCC)C2(O)C3(O)C)C; CCCC(=O)O[C@H]
    1C[C@]([C@H]2C[C@H]([C@@H]([C@H]2[C@H]3[
    C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C
    )/C)(C)OC(=O)C; CCCC(=O)O[CH]1C[C](C)(OC
    (C)=O)[CH]2C[CH](OC(=O)C(C)=CC)[CH](C)[C
    H]2[CH]3OC(=O)[C](C)(O)[C]13O; CCCC(=O)O
    [C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(
    =O)\C(C)=C/C)[C@H](C)[C@H]2[C@@H]3OC(=O)
    [C@@](C)(O)[C@@]13O    		 (3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate
    31446
    OTL
    CHEMBL5208095    		 1 C24 H21 Cl F N9 O InChI=1S/C24H21ClFN9O/c1-
    32-13-27-10-22(32)17-9-29
    -33(11-17)21(8-15-2-3-15)
    19-6-4-16(12-35(19)36)23-
    20(34-14-28-30-31-34)7-5-
    18(25)24(23)26/h4-7,9-15,
    21H,2-3,8H2,1H3/t21-/m1/s
    1;
    IQYPMNRUPQZQQR-OAQYLSRUSA-N    		 Cn1cncc1c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O
    -])c5c(ccc(c5F)Cl)n6cnnn6; Cn1cncc1c2cnn
    (c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(cc
    c(c5F)Cl)n6cnnn6; Cn1cncc1c2cnn(c2)[C@H]
    (CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5
    n6cnnn6; Cn1cncc1c2cnn(c2)[CH](CC3CC3)c4
    ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6; F
    c1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)
    C(CC1CC1)n1cc(cn1)c1cncn1C    		 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine
    31447
    OTM
    CHEMBL3753020
    ZINC000043201615    		 1 C26 H21 Cl N10 O2 InChI=1S/C26H21ClN10O2/c2
    7-20-9-12-23(37-16-28-33-
    36-37)19(15-20)8-13-24(38
    )30-22(14-17-4-2-1-3-5-17
    )26(39)29-21-10-6-18(7-11
    -21)25-31-34-35-32-25/h1-
    13,15-16,22H,14H2,(H,29,3
    9)(H,30,38)(H,31,32,34,35
    )/b13-8+/t22-/m0/s1;
    YGQQLNQKNAXOKN-SYZXBLONSA-N    		 c1ccc(cc1)CC(C(=O)Nc2ccc(cc2)c3[nH]nnn3)
    NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl; Clc1ccc(n2
    cnnn2)c(/C=C/C(=O)N[C@@H](Cc3ccccc3)C(=O
    )Nc4ccc(cc4)c5[nH]nnn5)c1; Clc1ccc(n2cnn
    n2)c(C=CC(=O)N[CH](Cc3ccccc3)C(=O)Nc4ccc
    (cc4)c5[nH]nnn5)c1; c1ccc(cc1)C[C@@H](C(
    =O)Nc2ccc(cc2)c3[nH]nnn3)NC(=O)/C=C/c4cc
    (ccc4n5cnnn5)Cl; Clc2cc(c(n1nnnc1)cc2)\C
    =C\C(=O)NC(C(=O)Nc4ccc(c3nnnn3)cc4)Cc5cc
    ccc5    		 (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide
    31448
    OTN
    ZINC000004261921    		 2 C12 H15 N O7 S InChI=1S/C12H15NO7S/c14-5
    -7-9(15)10(16)11(17)12(20
    -7)21-8-4-2-1-3-6(8)13(18
    )19/h1-4,7,9-12,14-17H,5H
    2/t7-,9+,10+,11-,12+/m1/s
    1;
    SZAOZNVCHHBUDZ-RUXWNWLUSA-N    		 c1ccc(c(c1)[N+](=O)[O-])S[C@H]2[C@@H]([C
    @H]([C@H]([C@H](O2)CO)O)O)O; OC[C@H]1O[C
    @@H](Sc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H
    ](O)[C@H]1O; OC[CH]1O[CH](Sc2ccccc2[N+](
    [O-])=O)[CH](O)[CH](O)[CH]1O; [O-][N+](=
    O)c2c(SC1OC(C(O)C(O)C1O)CO)cccc2; c1ccc(
    c(c1)[N+](=O)[O-])SC2C(C(C(C(O2)CO)O)O)O    		 2-nitrophenyl 1-thio-beta-D-galactopyranoside;
    (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenyl)sulfanyl-oxane-3,4,5-triol;
    2-nitrophenyl 1-thio-beta-D-galactoside;
    2-nitrophenyl 1-thio-D-galactoside;
    2-nitrophenyl 1-thio-galactoside
    31449
    OTO
    CHEMBL4753315    		 0 C11 H8 N4 O InChI=1S/C11H8N4O/c12-5-9
    -8-6-13-4-3-10(8)15(14-9)
    11(16)7-1-2-7/h3-4,6-7H,1
    -2H2;
    DHYXAKZNFKQCOW-UHFFFAOYSA-N    		 c1cncc2c1n(nc2C#N)C(=O)C3CC3; O=C(C1CC1)
    n2nc(C#N)c3cnccc23    		 1-cyclopropylcarbonylpyrazolo[4,3-c]pyridine-3-carbonitrile
    31450
    OTP
    ZINC000008219112    		 18 C40 H68 O7 P2 InChI=1S/C40H68O7P2/c1-33
    (2)17-10-18-34(3)19-11-20
    -35(4)21-12-22-36(5)23-13
    -24-37(6)25-14-26-38(7)27
    -15-28-39(8)29-16-30-40(9
    )31-32-46-49(44,45)47-48(
    41,42)43/h17,19,21,23,25,
    27,29,31H,10-16,18,20,22,
    24,26,28,30,32H2,1-9H3,(H
    ,44,45)(H2,41,42,43)/b34-
    19+,35-21+,36-23+,37-25+,
    38-27+,39-29+,40-31+;
    IKKLDISSULFFQO-DJMILUHSSA-N    		 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=
    CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)
    C)C; CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(
    C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)
    O[P](O)(O)=O; CC(=CCC/C(=C/CC/C(=C/CC/C(
    =C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO[P@
    ](=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)
    C; CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/
    CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/
    CO[P@@](O)(=O)O[P](O)(O)=O; O=P(O)(O)OP(
    =O)(O)OC/C=C(/CC\C=C(/C)CC\C=C(/C)CC\C=C
    (/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C
    (/C)C)C    		 (2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL TRIHYDROGEN DIPHOSPHATE;
    OCTAPRENYL PYROPHOSPHATE
    31451
    OTQ    		 2 C14 H13 N3 O4 S InChI=1S/C14H14N3O4S/c18-
    13-11-7-3-1-2-4-9(7)22-14
    (11)16-12(15-13)8-5-6-10(
    21-8)17(19)20/h5-6,12,16,
    19H,1-4H2,(H,15,18)/t12-/
    m0/s1;
    MOKSPNCNIWVHBB-LBPRGKRZSA-N    		 c1cc(oc1[C@@H]2Nc3c(c4c(s3)CCCC4)C(=O)N2
    )[N+](=O)[O-]; [O-][N+](=O)c1oc(cc1)[C@H
    ]2NC(=O)c3c(N2)sc4CCCCc34; c1cc(oc1C2Nc3
    c(c4c(s3)CCCC4)C(=O)N2)[N+](=O)[O-]; [O-
    ][N+](=O)c1oc(cc1)[CH]2NC(=O)c3c(N2)sc4C
    CCCc34    		 (2~{S})-2-(5-nitrofuran-2-yl)-2,3,5,6,7,8-hexahydro-1~{H}-[1]benzothiolo[2,3-d]pyrimidin-4-one
    31452
    OTR
    CHEMBL1160703
    ZINC000000388198    		 12 C8 H11 N O2 InChI=1S/C8H11NO2/c9-5-8(
    11)6-1-3-7(10)4-2-6/h1-4,
    8,10-11H,5,9H2/t8-/m0/s1;
    QHGUCRYDKWKLMG-QMMMGPOBSA-N    		 NC[CH](O)c1ccc(O)cc1; c1cc(ccc1C(CN)O)O;
    NC[C@H](O)c1ccc(O)cc1; OC(c1ccc(O)cc1)C
    N; c1cc(ccc1[C@H](CN)O)O    		 4-(2R-AMINO-1-HYDROXYETHYL)PHENOL;
    R-OCTOPAMINE
    31453
    OTS
    CHEMBL1235033
    ZINC000000000558    		 11 C8 H11 N O2 InChI=1S/C8H11NO2/c9-5-8(
    11)6-1-3-7(10)4-2-6/h1-4,
    8,10-11H,5,9H2/t8-/m1/s1;
    QHGUCRYDKWKLMG-MRVPVSSYSA-N    		 NC[CH](O)c1ccc(O)cc1; c1cc(ccc1C(CN)O)O;
    NC[C@@H](O)c1ccc(O)cc1; c1cc(ccc1[C@@H]
    (CN)O)O; OC(c1ccc(O)cc1)CN    		 4-(2S-AMINO-1-HYDROXYETHYL)PHENOL;
    S-OCTOPAMINE
    31454
    OTT
    CHEMBL1208330
    ZINC000001733900    		 0 C8 H10 O2 InChI=1S/C8H10O2/c1-2-3-4
    -5-6-7-8(9)10/h2-7H,1H3,(
    H,9,10)/b3-2+,5-4+,7-6+;
    IAAPVNQZSBLWKH-ICDJNDDTSA-N    		 CC=CC=CC=CC(O)=O; O=C(O)\C=C\C=C\C=C\C;
    C/C=C/C=C/C=C/C(O)=O; C/C=C/C=C/C=C/C(=O
    )O; CC=CC=CC=CC(=O)O    		 (2E,4E,6E)-octa-2,4,6-trienoic acid;
    2,4,6-OCTATRIENOIC ACID
    31455
    OTU
    ZINC000033358936    		 1 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    4(16)7(18)11(5(17)2-14)23
    -12-10(21)9(20)8(19)6(3-1
    5)22-12/h4,6-16,18-21H,1-
    3H2/t4-,6-,7-,8-,9+,10-,1
    1-,12-/m1/s1;
    RULSWEULPANCDV-PIXUTMIVSA-N    		 OC[CH](O)[CH](O)[CH](O[CH]1O[CH](CO)[CH]
    (O)[CH](O)[CH]1O)C(=O)CO; OC[C@@H](O)[C@
    @H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C
    @H](O)[C@H]1O)C(=O)CO; C(C1C(C(C(C(O1)OC
    (C(C(CO)O)O)C(=O)CO)O)O)O)O; C([C@@H]1[C
    @H]([C@@H]([C@H]([C@H](O1)O[C@@H]([C@@H]
    ([C@@H](CO)O)O)C(=O)CO)O)O)O)O; O=C(C(OC
    1OC(C(O)C(O)C1O)CO)C(O)C(O)CO)CO    		 3-O-alpha-D-glucopyranosyl-D-fructose;
    3-O-alpha-D-glucosyl-D-fructose;
    3-O-D-glucosyl-D-fructose;
    3-O-glucosyl-D-fructose
    31456
    OTV    		 1 C18 H17 Cl F3 N3 O InChI=1S/C18H17ClF3N3O/c1
    -10-2-3-23-9-16(10)25-17(
    26)6-11-4-12(19)7-13(5-11
    )24-15-8-14(15)18(20,21)2
    2/h2-5,7,9,14-15,24H,6,8H
    2,1H3,(H,25,26)/t14-,15+/
    m1/s1;
    ROXLXWPALVCDCD-CABCVRRESA-N    		 Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[C@H]3C[C@H]
    3C(F)(F)F)c2; O=C(Nc1cnccc1C)Cc1cc(NC2CC
    2C(F)(F)F)cc(Cl)c1; Cc1ccncc1NC(=O)Cc2cc
    (cc(c2)Cl)N[C@H]3C[C@H]3C(F)(F)F; Cc1ccn
    cc1NC(=O)Cc2cc(Cl)cc(N[CH]3C[CH]3C(F)(F)
    F)c2; Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)NC3C
    C3C(F)(F)F    		 2-(3-chloro-5-{[(1S,2R)-2-(trifluoromethyl)cyclopropyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide
    31457
    OTW    		 1 C10 H11 N3 InChI=1S/C10H11N3/c1-6-4-
    10(12)13-9-3-2-7(11)5-8(6
    )9/h2-5H,11H2,1H3,(H2,12,
    13);
    RTLBVOMPQYBAQP-UHFFFAOYSA-N    		 n1c(cc(c2cc(ccc12)N)C)N; Cc1cc(nc2c1cc(c
    c2)N)N; Cc1cc(N)nc2ccc(N)cc12    		 4-methylquinoline-2,6-diamine
    31458
    OTX
    CHEMBL5170592    		 1 C23 H18 Cl2 F3 N9 O2 InChI=1S/C23H18Cl2F3N9O2/
    c1-34-19(9-29-32-34)14-8-
    30-35(10-14)16(6-7-39-23(
    27)28)17-4-2-13(11-37(17)
    38)21-18(5-3-15(24)22(21)
    26)36-12-20(25)31-33-36/h
    2-5,8-12,16,23H,6-7H2,1H3
    /t16-/m1/s1;
    BETDGMHNHGHORO-MRXNPFEDSA-N    		 Cn1nncc1c2cnn(c2)[C@H](CCOC(F)F)c3ccc(c[
    n+]3[O-])c4c(F)c(Cl)ccc4n5cc(Cl)nn5; Cn1
    c(cnn1)c2cnn(c2)[C@H](CCOC(F)F)c3ccc(c[n
    +]3[O-])c4c(ccc(c4F)Cl)n5cc(nn5)Cl; Cn1n
    ncc1c2cnn(c2)[CH](CCOC(F)F)c3ccc(c[n+]3[
    O-])c4c(F)c(Cl)ccc4n5cc(Cl)nn5; Cn1c(cnn
    1)c2cnn(c2)C(CCOC(F)F)c3ccc(c[n+]3[O-])c
    4c(ccc(c4F)Cl)n5cc(nn5)Cl; Clc1cn(nn1)c1
    ccc(Cl)c(F)c1c1c[n+]([O-])c(cc1)C(CCOC(F
    )F)n1cc(cn1)c1cnnn1C    		 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine
    31459
    OTY
    ZINC000002045187    		 2 C9 H11 N O4 InChI=1S/C9H11NO4/c10-7(9
    (13)14)3-5-1-2-6(11)4-8(5
    )12/h1-2,4,7,11-12H,3,10H
    2,(H,13,14)/t7-/m0/s1;
    UTIMIHJZXIJZKZ-ZETCQYMHSA-N    		 c1cc(c(cc1O)O)CC(C(=O)O)N; N[C@@H](Cc1cc
    c(O)cc1O)C(O)=O; O=C(O)C(N)Cc1ccc(O)cc1O
    ; c1cc(c(cc1O)O)C[C@@H](C(=O)O)N; N[CH](
    Cc1ccc(O)cc1O)C(O)=O    		 2-hydroxy-L-tyrosine
    31460
    OTZ    		 0 C8 H7 N3 O3 S InChI=1S/C8H7N3O3S/c9-1-6
    -10-4(2-14-6)7-11-5(3-15-
    7)8(12)13/h2-3H,1,9H2,(H,
    12,13);
    HIYXIJXAZXCAKM-UHFFFAOYSA-N    		 c1c(nc(o1)CN)c2nc(cs2)C(=O)O; NCc1occ(n1
    )c2scc(n2)C(O)=O    		 2-[2-(aminomethyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylic acid
    31461
    OU0    		 1 C10 H13 N O3 InChI=1S/C10H13NO3/c1-6(2
    )8-5-9(12)14-11(8)10(13)7
    -3-4-7/h5-7H,3-4H2,1-2H3;
    MMPUYLPCMYQJRV-UHFFFAOYSA-N    		 CC(C)C1=CC(=O)ON1C(=O)C2CC2 2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one
    31462
    OU1
    CHEMBL4449970    		 8 C21 H23 N3 O InChI=1S/C21H23N3O/c1-13-
    8-21(23)24-19-10-16(4-6-1
    8(13)19)15-5-7-20(17(9-15
    )11-22)25-12-14-2-3-14/h4
    -10,14H,2-3,11-12,22H2,1H
    3,(H2,23,24);
    YJCSKOOAQMAARS-UHFFFAOYSA-N    		 Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCC4CC4)
    N; Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CC4)c(C
    N)c3; c1(N)nc2c(c(c1)C)ccc(c2)c3cc(c(cc3
    )OCC4CC4)CN    		 7-[3-(aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine
    31463
    OU2
    CHEMBL4756586    		 1 C30 H38 N6 O3 InChI=1S/C30H38N6O3/c1-2-
    32-30(39)26(18-15-21-9-5-
    3-6-10-21)35-28(37)23-16-
    13-22(14-17-23)19-33-29(3
    8)25-20-34-36(27(25)31)24
    -11-7-4-8-12-24/h4,7-8,11
    -14,16-17,20-21,26H,2-3,5
    -6,9-10,15,18-19,31H2,1H3
    ,(H,32,39)(H,33,38)(H,35,
    37)/t26-/m0/s1;
    WJTJZDOMFKCYEA-SANMLTNESA-N    		 CCNC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(
    =O)c3cnn(c3N)c4ccccc4)cc2; CCNC(=O)[C@H]
    (CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn
    (c3N)c4ccccc4; CCNC(=O)C(CCC1CCCCC1)NC(=
    O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4; C
    CNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(
    =O)c3cnn(c3N)c4ccccc4)cc2    		 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
    31464
    OU3    		 1 C19 H19 F N2 O4 InChI=1S/C19H19FN2O4/c1-9
    (2)6-15-21-13-8-14(23)17(
    24)18(25)16(13)19(26)22(1
    5)11-4-5-12(20)10(3)7-11/
    h4-5,7-9,23-25H,6H2,1-3H3;
    FZPIZTYHLRGZPR-UHFFFAOYSA-N    		 CC(C)CC1=Nc2cc(O)c(O)c(O)c2C(=O)N1c3ccc(
    F)c(C)c3; Cc1cc(ccc1F)N2C(=Nc3cc(c(c(c3C
    2=O)O)O)O)CC(C)C    		 3-(4-fluoranyl-3-methyl-phenyl)-2-(2-methylpropyl)-5,6,7-tris(oxidanyl)quinazolin-4-one
    31465
    OU4
    CHEMBL4555914    		 8 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c1-13
    -6-21(23)25-19-8-15(2-4-1
    8(13)19)14-3-5-20(16(7-14
    )9-22)27-11-17-10-26-12-2
    4-17/h2-8,10,12H,9,11,22H
    2,1H3,(H2,23,25);
    JUUSNAFIFJKARW-UHFFFAOYSA-N    		 Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cocn
    4)N; c1(N)nc2c(c(c1)C)ccc(c2)c4ccc(OCc3n
    coc3)c(CN)c4; Cc1cc(N)nc2cc(ccc12)c3ccc(
    OCc4cocn4)c(CN)c3    		 7-{3-(aminomethyl)-4-[(1,3-oxazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine
    31466
    OU5
    CHEMBL4650334    		 2 C20 H24 F2 N4 O3 InChI=1S/C20H24F2N4O3/c1-
    12-11-25(6-7-26(12)16-9-1
    4(21)8-15(22)10-16)17(27)
    4-5-20(13-2-3-13)18(28)23
    -19(29)24-20/h8-10,12-13H
    ,2-7,11H2,1H3,(H2,23,24,2
    8,29)/t12-,20-/m0/s1;
    CMLVKUWQFZQPPS-YUNKPMOVSA-N    		 C[C@H]1CN(CCN1c2cc(cc(c2)F)F)C(=O)CC[C@@
    ]3(C(=O)NC(=O)N3)C4CC4; C[CH]1CN(CCN1c2c
    c(F)cc(F)c2)C(=O)CC[C]3(NC(=O)NC3=O)C4CC
    4; C[C@H]1CN(CCN1c2cc(F)cc(F)c2)C(=O)CC[
    C@]3(NC(=O)NC3=O)C4CC4; CC1CN(CCN1c2cc(c
    c(c2)F)F)C(=O)CCC3(C(=O)NC(=O)N3)C4CC4    		 (5~{S})-5-[3-[(3~{S})-4-[3,5-bis(fluoranyl)phenyl]-3-methyl-piperazin-1-yl]-3-oxidanylidene-propyl]-5-cyclopropyl-imidazolidine-2,4-dione
    31467
    OU6    		 4 C24 H25 N5 O5 S InChI=1S/C24H25N5O5S/c1-1
    5-7-16-9-18(11-25)27-24(1
    6)22(8-15)35(31,32)28(2)1
    2-23(30)26-17-3-4-20-21(1
    0-17)34-6-5-29(20)19-13-3
    3-14-19/h3-4,7-10,19,27H,
    5-6,12-14H2,1-2H3,(H,26,3
    0);
    LICCSNABLLQTEJ-UHFFFAOYSA-N    		 Cc1cc2cc([nH]c2c(c1)S(=O)(=O)N(C)CC(=O)N
    c3ccc4c(c3)OCCN4C5COC5)C#N; Cc1cc(c2[NH]
    c(C#N)cc2c1)S(=O)(=O)N(C)CC(=O)Nc1cc2OCC
    N(C3COC3)c2cc1; CN(CC(=O)Nc1ccc2N(CCOc2c
    1)C3COC3)[S](=O)(=O)c4cc(C)cc5cc([nH]c45
    )C#N    		 N~2~-(2-cyano-5-methyl-1H-indole-7-sulfonyl)-N~2~-methyl-N-[4-(oxetan-3-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]glycinamide
    31468
    OU7
    CHEMBL4534970    		 4 C21 H20 N4 O S InChI=1S/C21H20N4OS/c1-13
    -6-21(23)25-19-8-15(2-4-1
    8(13)19)14-3-5-20(16(7-14
    )9-22)26-11-17-10-24-12-2
    7-17/h2-8,10,12H,9,11,22H
    2,1H3,(H2,23,25);
    SHBUNLMNTXCFTE-UHFFFAOYSA-N    		 Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cncs
    4)N; Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4scnc4
    )c(CN)c3; c21nc(N)cc(c1ccc(c2)c4ccc(OCc3
    cncs3)c(CN)c4)C    		 7-{3-(aminomethyl)-4-[(1,3-thiazol-5-yl)methoxy]phenyl}-4-methylquinolin-2-amine
    31469
    OU9    		 1 C23 H46 N O7 P InChI=1S/C23H46NO7P/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-16-17-23(26)31-22(
    20-25)21-30-32(27,28)29-1
    9-18-24/h9-10,22,25H,2-8,
    11-21,24H2,1H3,(H,27,28)/
    b10-9-/t22-/m0/s1;
    NOVZJYYJYIFXJC-DYYZXQNHSA-N    		 CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COP(
    =O)(O)OCCN; CCCCCCCCC=CCCCCCCCC(=O)OC(CO
    )COP(=O)(O)OCCN; CCCCCCCCC=CCCCCCCCC(=O)
    O[CH](CO)CO[P](O)(=O)OCCN; CCCCCCCC\C=C/
    CCCCCCCC(=O)O[C@@H](CO)CO[P](O)(=O)OCCN    		 [(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-oxidanyl-propan-2-yl] (~{Z})-octadec-9-enoate
    31470
    OUA
    CHEMBL4598341    		 12 C16 H16 N4 InChI=1S/C16H16N4/c1-10-4
    -16(18)20-15-6-12(2-3-14(
    10)15)13-5-11(7-17)8-19-9
    -13/h2-6,8-9H,7,17H2,1H3,
    (H2,18,20);
    HOBAPTQHAPAEBE-UHFFFAOYSA-N    		 Cc1cc(nc2c1ccc(c2)c3cc(cnc3)CN)N; Cc3c2c
    cc(c1cc(CN)cnc1)cc2nc(c3)N; Cc1cc(N)nc2c
    c(ccc12)c3cncc(CN)c3    		 7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine
    31471
    OUB
    CHEMBL493892
    ZINC000040430121    		 1 C9 H9 N3 O5 InChI=1S/C9H9N3O5/c10-5(8
    (14)15)1-12-6-3-17-2-4(6)
    7(13)11-9(12)16/h2-3,5H,1
    ,10H2,(H,14,15)(H,11,13,1
    6)/t5-/m0/s1;
    CAXDSUJFJPXUEH-YFKPBYRVSA-N    		 c1c2c(co1)N(C(=O)NC2=O)CC(C(=O)O)N; N[CH
    ](CN1C(=O)NC(=O)c2cocc12)C(O)=O; N[C@@H]
    (CN1C(=O)NC(=O)c2cocc12)C(O)=O; c1c2c(co
    1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N    		 (S)-1-(2'-Amino-2'-carboxyethyl)furo[3,4-d]pyrimidin-2,4-dione
    31472
    OUC
    CHEMBL4437078    		 1 C20 H22 N2 O4 InChI=1S/C20H22N2O4/c1-11
    -7-15(24)8-12(2)16(11)10-
    18-20(26)21-17(19(25)22-1
    8)9-13-3-5-14(23)6-4-13/h
    3-8,17-18,23-24H,9-10H2,1
    -2H3,(H,21,26)(H,22,25)/t
    17-,18-/m0/s1;
    QLYLWUHZTOECNX-ROUUACIJSA-N    		 Cc1cc(cc(c1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3
    )O)C)O; Cc1cc(cc(c1C[C@H]2C(=O)N[C@H](C(
    =O)N2)Cc3ccc(cc3)O)C)O; Cc1cc(O)cc(C)c1C
    [CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O; Cc1c
    c(O)cc(C)c1C[C@@H]2NC(=O)[C@H](Cc3ccc(O)
    cc3)NC2=O    		 (3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
    31473
    OUD    		 0 C5 H10 N2 O4 InChI=1S/C5H10N2O4/c6-3(1
    -4(8)9)2-7-5(10)11/h3,7H,
    1-2,6H2,(H,8,9)(H,10,11)/
    t3-/m0/s1;
    KNPMIAWBJUCARG-VKHMYHEASA-N    		 N[CH](CNC(O)=O)CC(O)=O; C([C@@H](CNC(=O)
    O)N)C(=O)O; C(C(CNC(=O)O)N)C(=O)O; N[C@H
    ](CNC(O)=O)CC(O)=O    		 (3~{S})-3-azanyl-4-(carboxyamino)butanoic acid
    31474
    OUE    		 0 C6 H12 N2 O4 InChI=1S/C6H12N2O4/c7-4(1
    -2-5(9)10)3-8-6(11)12/h4,
    8H,1-3,7H2,(H,9,10)(H,11,
    12)/t4-/m0/s1;
    OFEONCRDIBQIKF-BYPYZUCNSA-N    		 C(CC(=O)O)C(CNC(=O)O)N; C(CC(=O)O)[C@@H]
    (CNC(=O)O)N; N[C@@H](CCC(O)=O)CNC(O)=O;
    N[CH](CCC(O)=O)CNC(O)=O    		 (4~{S})-4-azanyl-5-(carboxyamino)pentanoic acid
    31475
    OUF
    ZINC000006932475    		 1 C22 H27 N3 O4 InChI=1S/C22H27N3O4/c1-16
    (2)28-13-7-11-25(14-17-8-
    6-12-29-17)22(27)23-20-15
    -24(3)21(26)19-10-5-4-9-1
    8(19)20/h4-6,8-10,12,15-1
    6H,7,11,13-14H2,1-3H3,(H,
    23,27);
    AWGPPDHJJBIGAJ-UHFFFAOYSA-N    		 CC(C)OCCCN(Cc1occc1)C(=O)NC2=CN(C)C(=O)c
    3ccccc23; CC(C)OCCCN(Cc1ccco1)C(=O)NC2=C
    N(C(=O)c3c2cccc3)C; O=C1c2ccccc2C(=CN1C)
    NC(=O)N(CCCOC(C)C)Cc1ccco1    		 N-[(furan-2-yl)methyl]-N'-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-N-{3-[(propan-2-yl)oxy]propyl}urea
    31476
    OUG
    CHEMBL4598339    		 8 C17 H17 N3 InChI=1S/C17H17N3/c1-11-7
    -17(19)20-16-9-14(5-6-15(
    11)16)13-4-2-3-12(8-13)10
    -18/h2-9H,10,18H2,1H3,(H2
    ,19,20);
    IYZDGTYWMCMPLR-UHFFFAOYSA-N    		 c31c(c(C)cc(N)n1)ccc(c2cc(ccc2)CN)c3; Cc
    1cc(N)nc2cc(ccc12)c3cccc(CN)c3; Cc1cc(nc
    2c1ccc(c2)c3cccc(c3)CN)N    		 7-[3-(aminomethyl)phenyl]-4-methylquinolin-2-amine
    31477
    OUH    		 0 C7 H12 N4 O2 InChI=1S/C7H12N4O2/c8-5(2
    -10-7(12)13)1-6-3-9-4-11-
    6/h3-5,10H,1-2,8H2,(H,9,1
    1)(H,12,13)/t5-/m0/s1;
    ARHIBHLYEPIGGS-YFKPBYRVSA-N    		 c1c([nH]cn1)C[C@@H](CNC(=O)O)N; N[CH](CN
    C(O)=O)Cc1[nH]cnc1; c1c([nH]cn1)CC(CNC(=
    O)O)N; N[C@H](CNC(O)=O)Cc1[nH]cnc1    		 [(2~{S})-2-azanyl-3-(1~{H}-imidazol-5-yl)propyl]carbamic acid
    31478
    OUI    		 0 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c1-3-5
    (2)6(8)4-9-7(10)11/h5-6,9
    H,3-4,8H2,1-2H3,(H,10,11)
    /t5-,6+/m0/s1;
    XHOVPUFCTDLSHX-NTSWFWBYSA-N    		 CCC(C)C(CNC(=O)O)N; CC[CH](C)[CH](N)CNC(
    O)=O; CC[C@H](C)[C@@H](CNC(=O)O)N; CC[C@
    H](C)[C@H](N)CNC(O)=O    		 [(2~{S},3~{S})-2-azanyl-3-methyl-pentyl]carbamic acid
    31479
    OUJ
    CHEMBL4465991    		 4 C21 H20 N4 O S InChI=1S/C21H20N4OS/c1-13
    -6-21(23)25-19-8-15(2-4-1
    8(13)19)14-3-5-20(16(7-14
    )9-22)26-10-17-11-27-12-2
    4-17/h2-8,11-12H,9-10,22H
    2,1H3,(H2,23,25);
    QMLWVSKDYLAYRJ-UHFFFAOYSA-N    		 Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cscn
    4)N; c1c(cc(CN)c(c1)OCc2cscn2)c4ccc3c(cc
    (nc3c4)N)C; Cc1cc(N)nc2cc(ccc12)c3ccc(OC
    c4cscn4)c(CN)c3    		 7-{3-(aminomethyl)-4-[(1,3-thiazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine
    31480
    OUK    		 0 C7 H18 N3 O2 InChI=1S/C7H17N3O2/c8-4-2
    -1-3-6(9)5-10-7(11)12/h6,
    10H,1-5,8-9H2,(H,11,12)/p
    +1/t6-/m0/s1;
    PKUJRMQNFKAGAN-LURJTMIESA-O    		 N[C@@H](CCCC[NH3+])CNC(O)=O; C(CC[NH3+])
    C[C@@H](CNC(=O)O)N; C(CC[NH3+])CC(CNC(=O
    )O)N; N[CH](CCCC[NH3+])CNC(O)=O    		 [(5~{S})-5-azanyl-6-(carboxyamino)hexyl]azanium
    31481
    OUL
    CHEMBL1438938
    ZINC000000235625    		 2 C14 H12 N2 O3 InChI=1S/C14H12N2O3/c15-1
    3(17)9-1-5-11(6-2-9)19-12
    -7-3-10(4-8-12)14(16)18/h
    1-8H,(H2,15,17)(H2,16,18);
    XZRCQWLPMXFGHE-UHFFFAOYSA-N    		 NC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1; c1cc(
    ccc1C(=O)N)Oc2ccc(cc2)C(=O)N    		 4-(4-aminocarbonylphenoxy)benzamide;
    OUL35
    31482
    OUM
    CHEMBL4473567    		 6 C25 H22 N4 O InChI=1S/C25H22N4O/c1-16-
    10-25(28)29-23-12-20(6-8-
    22(16)23)19-7-9-24(21(11-
    19)14-27)30-15-18-4-2-17(
    13-26)3-5-18/h2-12H,14-15
    ,27H2,1H3,(H2,28,29);
    PKODNLRUHCVLDH-UHFFFAOYSA-N    		 Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccc(
    cc4)C#N)N; Cc1cc(N)nc2cc(ccc12)c3ccc(OCc
    4ccc(cc4)C#N)c(CN)c3; c21c(c(cc(n1)N)C)c
    cc(c2)c3ccc(c(CN)c3)OCc4ccc(cc4)C#N    		 4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile
    31483
    OUO
    ZINC000013549583    		 8 C6 H10 O5 InChI=1S/C6H10O5/c7-3-4(6
    (10)11)1-2-5(8)9/h4,7H,1-
    3H2,(H,8,9)(H,10,11)/t4-/
    m1/s1;
    XPQIPNORJZZYPV-SCSAIBSYSA-N    		 C(CC(=O)O)[C@H](CO)C(=O)O; OC[C@@H](CCC(
    O)=O)C(O)=O; OC(=O)C(CCC(O)=O)CO; C(CC(=
    O)O)C(CO)C(=O)O; OC[CH](CCC(O)=O)C(O)=O    		 (2R)-2-(hydroxymethyl)pentanedioic acid
    31484
    OUP
    CHEMBL4521790    		 8 C22 H25 N3 O InChI=1S/C22H25N3O/c1-14-
    9-22(24)25-20-11-17(5-7-1
    9(14)20)16-6-8-21(18(10-1
    6)12-23)26-13-15-3-2-4-15
    /h5-11,15H,2-4,12-13,23H2
    ,1H3,(H2,24,25);
    COAPMJAWQNAPQG-UHFFFAOYSA-N    		 Cc1cc(N)nc2cc(ccc12)c3ccc(OCC4CCC4)c(CN)
    c3; c2(cc(C)c1ccc(cc1n2)c3cc(c(cc3)OCC4C
    CC4)CN)N; Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)C
    N)OCC4CCC4)N    		 7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine
    31485
    OUQ
    ZINC000036673024    		 1 C12 H16 F N O InChI=1S/C12H16FNO/c1-12(
    2)8-15-11(7-14-12)9-4-3-5
    -10(13)6-9/h3-6,11,14H,7-
    8H2,1-2H3/t11-/m0/s1;
    MVNHMIHGVNHOFP-NSHDSACASA-N    		 CC1(CO[C@@H](CN1)c2cccc(c2)F)C; CC1(COC(
    CN1)c2cccc(c2)F)C; CC1(C)CO[C@@H](CN1)c2
    cccc(F)c2; CC1(C)CO[CH](CN1)c2cccc(F)c2    		 (2~{R})-2-(3-fluorophenyl)-5,5-dimethyl-morpholine
    31486
    OUR    		 0 C7 H18 N5 O2 InChI=1S/C7H17N5O2/c8-5(4
    -12-7(13)14)2-1-3-11-6(9)
    10/h5,12H,1-4,8H2,(H,13,1
    4)(H4,9,10,11)/p+1/t5-/m0
    /s1;
    BPSMJLMFAYHPDH-YFKPBYRVSA-O    		 N[CH](CCCNC(N)=[NH2+])CNC(O)=O; N[C@@H](
    CCCNC(N)=[NH2+])CNC(O)=O; C(CC(CNC(=O)O)
    N)CNC(=[NH2+])N; C(C[C@@H](CNC(=O)O)N)CN
    C(=[NH2+])N    		 [azanyl-[[(4~{S})-4-azanyl-5-(carboxyamino)pentyl]amino]methylidene]azanium
    31487
    OUS
    CHEMBL4576585    		 10 C23 H22 N4 O InChI=1S/C23H22N4O/c1-15-
    9-23(25)27-21-11-18(4-6-2
    0(15)21)17-5-7-22(19(10-1
    7)12-24)28-14-16-3-2-8-26
    -13-16/h2-11,13H,12,14,24
    H2,1H3,(H2,25,27);
    RSZQDXJFSPTWRD-UHFFFAOYSA-N    		 Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cccn
    c4)N; c2(cc(C)c1ccc(cc1n2)c3cc(c(cc3)OCc
    4cnccc4)CN)N; Cc1cc(N)nc2cc(ccc12)c3ccc(
    OCc4cccnc4)c(CN)c3    		 7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine
    31488
    OUT
    CHEMBL125278
    DB04261
    ZINC000008383199    		 0 C H3 N O2 InChI=1S/CH3NO2/c2-1(3)4/
    h2H2,(H,3,4);
    KXDHJXZQYSOELW-UHFFFAOYSA-N    		 NC(O)=O; O=C(O)N; C(=O)(N)O CARBAMIC ACID
    31489
    OUU    		 3 C11 H19 N O7 InChI=1S/C11H19NO7/c1-5(1
    3)12-2-3-19-10-8(11(17)18
    )6(14)4-7(15)9(10)16/h6-1
    0,14-16H,2-4H2,1H3,(H,12,
    13)(H,17,18)/t6-,7-,8-,9+
    ,10+/m0/s1;
    PCCLVLLYDLIJIM-RXKWGBCNSA-N    		 CC(=O)NCCOC1C(C(CC(C1O)O)O)C(=O)O; CC(=O
    )NCCO[CH]1[CH](O)[CH](O)C[CH](O)[CH]1C(O
    )=O; CC(=O)NCCO[C@@H]1[C@H]([C@H](C[C@@H
    ]([C@H]1O)O)O)C(=O)O; CC(=O)NCCO[C@H]1[C
    @H](O)[C@@H](O)C[C@H](O)[C@@H]1C(O)=O    		 (1~{S},2~{R},3~{R},4~{S},6~{S})-2-(2-acetamidoethoxy)-3,4,6-tris(oxidanyl)cyclohexane-1-carboxylic acid
    31490
    OUW
    CHEMBL4593381
    ZINC000035673683    		 2 C8 H11 N3 O InChI=1S/C8H11N3O/c1-9-6-
    3-4-11-7(5-6)8(12)10-2/h3
    -5H,1-2H3,(H,9,11)(H,10,1
    2);
    YKMVOSKHDGRIPD-UHFFFAOYSA-N    		 CNC(=O)c1cc(NC)ccn1; CNc1ccnc(c1)C(=O)NC ~{N}-methyl-4-(methylamino)pyridine-2-carboxamide
    31491
    OUY
    CHEMBL4072381    		 1 C20 H18 F2 N4 O5 InChI=1S/C20H18F2N4O5/c1-
    31-15(27)5-2-10-6-13-17(2
    3)16(20(29)26(30)18(13)24
    -8-10)19(28)25-9-11-3-4-1
    2(21)7-14(11)22/h3-4,6-8,
    30H,2,5,9,23H2,1H3,(H,25,
    28);
    JVWFVALMCGSXOC-UHFFFAOYSA-N    		 COC(=O)CCc1cc2c(nc1)N(C(=O)C(=C2N)C(=O)N
    Cc3ccc(cc3F)F)O; COC(=O)CCc1cnc2N(O)C(=O
    )C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F    		 methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate
    31492
    OUZ    		 1 C15 H24 N2 O InChI=1S/C15H24N2O/c1-3-1
    6-9-10-17-11-15(18-12-13(
    17)2)14-7-5-4-6-8-14/h4-8
    ,13,15-16H,3,9-12H2,1-2H3
    /t13-,15-/m1/s1;
    VKGGANBMWGYYDB-UKRRQHHQSA-N    		 CCNCCN1CC(OCC1C)c2ccccc2; CCNCCN1C[CH](O
    C[CH]1C)c2ccccc2; CCNCCN1C[C@@H](OC[C@H]
    1C)c2ccccc2    		 ~{N}-ethyl-2-[(2~{S},5~{R})-5-methyl-2-phenyl-morpholin-4-yl]ethanamine
    31493
    OV0    		 2 C24 H18 F2 N4 O2 InChI=1S/C24H18F2N4O2/c25
    -16-4-3-5-17(26)21(16)18-
    12-19(22-20(29-18)13-27-2
    3(22)31)28-15-8-6-14(7-9-
    15)24(32)30-10-1-2-11-30/
    h3-9,12-13H,1-2,10-11H2,(
    H,28,29);
    IIQPGWZFSIWDHM-UHFFFAOYSA-N    		 O=C(c1ccc(Nc2cc(nc3C=NC(=O)c32)c2c(F)ccc
    c2F)cc1)N1CCCC1; Fc1cccc(F)c1c2cc(Nc3ccc
    (cc3)C(=O)N4CCCC4)c5C(=O)N=Cc5n2; c1cc(c
    (c(c1)F)c2cc(c3c(n2)C=NC3=O)Nc4ccc(cc4)C
    (=O)N5CCCC5)F    		 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one
    31494
    OV1    		 7 C25 H49 N3 O6 S InChI=1S/C25H49N3O6S/c1-8
    -9-10-11-21(30)28-22(17(4
    )5)25(33)26-19(12-13-35(7
    )34)24(32)27-20(14-16(2)3
    )23(31)18(6)15-29/h16-20,
    22-23,29,31H,8-15H2,1-7H3
    ,(H,26,33)(H,27,32)(H,28,
    30)/t18-,19+,20+,22+,23+,
    35-/m1/s1;
    LBVOFIKOXKWSTC-WFKZTUFRSA-N    		 CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC[
    S@@](C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[
    C@H](C)CO; O=C(NC(C(=O)NC(CC(C)C)C(O)C(C
    )CO)CCS(=O)C)C(NC(=O)CCCCC)C(C)C; CCCCCC
    (=O)NC(C(C)C)C(=O)NC(CCS(=O)C)C(=O)NC(CC
    (C)C)C(C(C)CO)O; CCCCCC(=O)N[C@@H](C(C)C
    )C(=O)N[C@@H](CC[S@](=O)C)C(=O)N[C@@H](C
    C(C)C)[C@H]([C@H](C)CO)O; CCCCCC(=O)N[CH
    ](C(C)C)C(=O)N[CH](CC[S](C)=O)C(=O)N[CH]
    (CC(C)C)[CH](O)[CH](C)CO    		 N-[(2S)-1-({(2S)-1-{[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino}-4-[(R)-methylsulfinyl]-1-oxobutan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]hexanamide;
    Carmaphycin A, bound form
    31495
    OV2
    ZINC000098209277    		 9 C27 H52 N4 O6 InChI=1S/C27H52N4O6/c1-9-
    10-11-12-22(33)30-24(18(4
    )5)27(37)28-20(13-14-23(3
    4)31(7)8)26(36)29-21(15-1
    7(2)3)25(35)19(6)16-32/h1
    7-21,24-25,32,35H,9-16H2,
    1-8H3,(H,28,37)(H,29,36)(
    H,30,33)/t19-,20+,21+,24+
    ,25+/m1/s1;
    GCNGDQPTMQHXBF-SHYPXNFWSA-N    		 CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC
    (=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[
    C@H](C)CO; CCCCCC(=O)NC(C(C)C)C(=O)NC(CC
    C(=O)N(C)C)C(=O)NC(CC(C)C)C(C(C)CO)O; O=
    C(NC(C(O)C(CO)C)CC(C)C)C(NC(=O)C(NC(=O)C
    CCCC)C(C)C)CCC(=O)N(C)C; CCCCCC(=O)N[C@@
    H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)
    N[C@@H](CC(C)C)[C@H]([C@H](C)CO)O; CCCCC
    C(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(C)C
    )C(=O)N[CH](CC(C)C)[CH](O)[CH](C)CO    		 N-hexanoyl-L-valyl-N~1~-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide;
    Carmaphycin A analogue, bound from
    31496
    OV3    		 3 C11 H16 F3 N O7 InChI=1S/C11H16F3NO7/c12-
    11(13,14)10(21)15-1-2-22-
    8-6(9(19)20)4(16)3-5(17)7
    (8)18/h4-8,16-18H,1-3H2,(
    H,15,21)(H,19,20)/t4-,5-,
    6-,7+,8+/m0/s1;
    LCSQNEOJAYNASK-QYYLWSOASA-N    		 C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O
    CCNC(=O)C(F)(F)F)C(=O)O)O; O[CH]1C[CH](O
    )[CH]([CH](OCCNC(=O)C(F)(F)F)[CH]1O)C(O)
    =O; O[C@H]1C[C@H](O)[C@@H]([C@@H](OCCNC(
    =O)C(F)(F)F)[C@@H]1O)C(O)=O; C1C(C(C(C(C
    1O)O)OCCNC(=O)C(F)(F)F)C(=O)O)O    		 (1~{S},2~{R},3~{R},4~{S},6~{S})-3,4,6-tris(oxidanyl)-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethoxy]cyclohexane-1-carboxylic acid
    31497
    OV4    		 1 C23 H23 N5 O InChI=1S/C23H23N5O/c1-26(
    2)19-12-14-20(15-13-19)27
    (16-18-8-4-3-5-9-18)23(29
    )17-28-22-11-7-6-10-21(22
    )24-25-28/h3-15H,16-17H2,
    1-2H3;
    KOZCSUYCMLWBNN-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)N(Cc2ccccc2)C(=O)Cn3c4ccc
    cc4nn3; CN(C)c1ccc(cc1)N(Cc2ccccc2)C(=O)
    Cn3nnc4ccccc34; CN(C)c1ccc(cc1)N(Cc1cccc
    c1)C(=O)Cn1nnc2ccccc21    		 2-(1H-benzotriazol-1-yl)-N-benzyl-N-[4-(dimethylamino)phenyl]acetamide
    31498
    OV5    		 5 C21 H15 Cl F N5 O2 InChI=1S/C21H15ClFN5O2/c1
    -2-24-20(29)11-6-7-17(25-
    9-11)28-15-8-14(18-12(22)
    4-3-5-13(18)23)27-16-10-2
    6-21(30)19(15)16/h3-10H,2
    H2,1H3,(H,24,29)(H,25,27,
    28);
    GRSCUMLWKVMZMN-UHFFFAOYSA-N    		 CCNC(=O)c1ccc(Nc2cc(nc3C=NC(=O)c23)c4c(F
    )cccc4Cl)nc1; CCNC(=O)c1ccc(nc1)Nc2cc(nc
    3c2C(=O)N=C3)c4c(cccc4Cl)F; CCNC(=O)c1cc
    c(nc1)Nc1cc(nc2C=NC(=O)c12)c1c(F)cccc1Cl    		 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide
    31499
    OV6    		 2 C21 H36 N4 O11 InChI=1S/C21H36N4O11/c1-4
    -5-32-20-14(22-10(2)28)16
    (30)18(13(8-27)35-20)36-2
    1-17(31)19(15(29)12(7-26)
    34-21)33-9-11-6-25(3)24-2
    3-11/h6,12-21,26-27,29-31
    H,4-5,7-9H2,1-3H3,(H,22,2
    8)/t12-,13-,14-,15+,16-,1
    7-,18-,19+,20-,21+/m1/s1;
    MSOLTVRMDPXMPE-WFNKYQNYSA-N    		 CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C
    O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)
    O)OCc3cn(nn3)C)O)O)NC(=O)C; CCCO[CH]1O[C
    H](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OC
    c3cn(C)nn3)[CH]2O)[CH](O)[CH]1NC(C)=O; C
    CCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC
    c3cn(nn3)C)O)O)NC(=O)C; CCCO[C@@H]1O[C@H
    ](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C
    @H](OCc3cn(C)nn3)[C@H]2O)[C@H](O)[C@H]1N
    C(C)=O    		 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(1-methyl-1,2,3-triazol-4-yl)methoxy]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
    31500
    OV7    		 0 C4 H7 N O4 S InChI=1S/C4H7NO4S/c5-3(4(
    8)9)10-1-2(6)7/h3H,1,5H2,
    (H,6,7)(H,8,9)/t3-/m1/s1;
    FDUUQONQQWJTKJ-GSVOUGTGSA-N    		 C(C(=O)O)SC(C(=O)O)N; C(C(=O)O)S[C@H](C(
    =O)O)N; N[CH](SCC(O)=O)C(O)=O; NC(C(O)=O
    )SCC(O)=O; N[C@H](SCC(O)=O)C(O)=O    		 (2R)-amino[(carboxymethyl)sulfanyl]acetic acid
    31501
    OV8
    CHEMBL4871079    		 1 C18 H34 N6 O7 S InChI=1S/C18H34N6O7S/c1-1
    1(2)6-14(20)18(27)22-32(2
    8,29)31-10-15-17(26)16(25
    )12(9-30-15)4-3-5-24-8-13
    (7-19)21-23-24/h8,11-12,1
    4-17,25-26H,3-7,9-10,19-2
    0H2,1-2H3,(H,22,27)/t12-,
    14+,15-,16+,17-/m1/s1;
    CBXGRYCGMRFRFP-LMLQULGWSA-N    		 CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@
    H]([C@H]([C@@H](CO1)CCCn2cc(nn2)CN)O)O)N
    ; CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O
    C[CH](CCCn2cc(CN)nn2)[CH](O)[CH]1O; CC(C
    )C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@
    @H](CCCn2cc(CN)nn2)[C@H](O)[C@@H]1O; CC(
    C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCCn2c
    c(nn2)CN)O)O)N    		 [(2~{R},3~{S},4~{S},5~{R})-5-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
    31502
    OV9
    CHEMBL1738820
    ZINC000006090930    		 0 C7 H5 N5 O3 InChI=1S/C7H5N5O3/c8-7-11
    -4-3(5(13)12-7)9-1-2(10-4
    )6(14)15/h1H,(H,14,15)(H3
    ,8,10,11,12,13);
    NZLJLZVXWBEGCE-UHFFFAOYSA-N    		 c1c(nc2c(n1)C(=O)NC(=N2)N)C(=O)O; NC1=Nc
    2nc(cnc2C(=O)N1)C(O)=O    		 2-azanyl-4-oxidanylidene-3~{H}-pteridine-7-carboxylic acid
    31503
    OVA
    DB04324
    ZINC000012504299    		 4 C16 H26 O5 InChI=1S/C16H26O5/c1-10(2
    )6-7-12-15(4,21-12)16(19)
    13(20-5)11(17)8-9-14(16,3
    )18/h6,12-13,18-19H,7-9H2
    ,1-5H3/t12-,13-,14-,15+,1
    6-/m1/s1;
    UOXVFQCRPDLSFN-DGXTUMSLSA-N    		 O=C2C(OC)C(O)(C1(OC1C/C=C(/C)C)C)C(O)(C)
    CC2; CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@@
    H](C(=O)CC[C@@]2(C)O)OC)O)C; CC(=CCC1C(O
    1)(C)C2(C(C(=O)CCC2(C)O)OC)O)C; CO[CH]1C
    (=O)CC[C](C)(O)[C]1(O)[C]2(C)O[CH]2CC=C(
    C)C; CO[C@@H]1C(=O)CC[C@@](C)(O)[C@@]1(O
    )[C@@]2(C)O[C@@H]2CC=C(C)C    		 3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[2-METHYL-3-(3-METHYL-BUT-2-ENYL) -OXIRANYL]-CYCLOHEXANONE;
    OVALICIN
    31504
    OVB
    CHEMBL4864965    		 1 C24 H34 F3 N5 O8 S InChI=1S/C24H34F3N5O8S/c1
    -14(2)10-18(28)23(35)30-4
    1(36,37)39-13-20-22(34)21
    (33)16(12-38-20)4-3-9-32-
    11-19(29-31-32)15-5-7-17(
    8-6-15)40-24(25,26)27/h5-
    8,11,14,16,18,20-22,33-34
    H,3-4,9-10,12-13,28H2,1-2
    H3,(H,30,35)/t16-,18+,20-
    ,21+,22-/m1/s1;
    RYNRVLDROIFGBF-RCUFNAHASA-N    		 CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCC
    n2cc(nn2)c3ccc(cc3)OC(F)(F)F)O)O)N; CC(C
    )C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1OC[CH](
    CCCn2cc(nn2)c3ccc(OC(F)(F)F)cc3)[CH](O)[
    CH]1O; CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC
    [C@H]1OC[C@@H](CCCn2cc(nn2)c3ccc(OC(F)(F
    )F)cc3)[C@H](O)[C@@H]1O; CC(C)C[C@@H](C(
    =O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H]
    (CO1)CCCn2cc(nn2)c3ccc(cc3)OC(F)(F)F)O)O
    )N    		 [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[4-(trifluoromethyloxy)phenyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
    31505
    OVC    		 1 C19 H12 F2 N4 O2 InChI=1S/C19H12F2N4O2/c1-
    27-11-7-5-10(6-8-11)23-18
    -16-14(9-22-19(16)26)24-1
    7(25-18)15-12(20)3-2-4-13
    (15)21/h2-9H,1H3,(H,23,24
    ,25);
    TWRUQHZKSONBRW-UHFFFAOYSA-N    		 COc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc4F)F)C=
    NC3=O; COc1ccc(Nc2nc(nc3C=NC(=O)c23)c4c(
    F)cccc4F)cc1; Fc1cccc(F)c1c1nc2C=NC(=O)c
    2c(n1)Nc1ccc(OC)cc1    		 2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one
    31506
    OVD    		 2 C20 H34 N4 O11 InChI=1S/C20H34N4O11/c1-3
    -4-31-19-13(22-9(2)27)15(
    29)17(12(7-26)34-19)35-20
    -16(30)18(14(28)11(6-25)3
    3-20)32-8-10-5-21-24-23-1
    0/h5,11-20,25-26,28-30H,3
    -4,6-8H2,1-2H3,(H,22,27)(
    H,21,23,24)/t11-,12-,13-,
    14+,15-,16-,17-,18+,19-,2
    0+/m1/s1;
    BHUHIMJWCDUIMU-MRHFAZSRSA-N    		 CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C
    O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)
    O)OCc3c[nH]nn3)O)O)NC(=O)C; CCCOC1C(C(C(
    C(O1)CO)OC2C(C(C(C(O2)CO)O)OCc3c[nH]nn3)
    O)O)NC(=O)C; CCCO[CH]1O[CH](CO)[CH](O[CH
    ]2O[CH](CO)[CH](O)[CH](OCc3c[nH]nn3)[CH]
    2O)[CH](O)[CH]1NC(C)=O; CCCO[C@@H]1O[C@H
    ](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C
    @H](OCc3c[nH]nn3)[C@H]2O)[C@H](O)[C@H]1N
    C(C)=O    		 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(1~{H}-1,2,3-triazol-4-ylmethoxy)oxan-2-yl]oxy-4-oxidanyl-2-propoxy-oxan-3-yl]ethanamide
    31507
    OVE    		 5 C10 H14 N5 O6 P S InChI=1S/C10H14N5O6PS/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-7(21-22(18,19)23)6(1
    7)4(1-16)20-10/h2-4,6-7,1
    0,16-17H,1H2,(H2,11,12,13
    )(H2,18,19,23)/p-2/t4-,6-
    ,7-,10-/m1/s1;
    KWODASVFOLWUKA-KQYNXXCUSA-L    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO)O)OP(=O)(O)S)N; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)CO)O)OP(=O)(O)S)N; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H
    ]3O[P](O)(S)=O; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO)[CH](O)[CH]3O[P](O)(S)=O; [O-]P([S
    -])(=O)OC3C(O)C(OC3n2cnc1c(ncnc12)N)CO    		 2'-O-(sulfidophosphinato)adenosine;
    ADENOSINE-2'-MONOPHOSPHOROTHIOATE
    31508
    OVF    		 1 C23 H22 Cl N5 O InChI=1S/C23H22ClN5O/c1-2
    7(2)19-10-12-20(13-11-19)
    28(15-17-6-5-7-18(24)14-1
    7)23(30)16-29-22-9-4-3-8-
    21(22)25-26-29/h3-14H,15-
    16H2,1-2H3;
    DJHGLSHYLFLFFG-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)N(Cc1cccc(Cl)c1)C(=O)Cn1n
    nc2ccccc21; CN(C)c1ccc(cc1)N(Cc2cccc(c2)
    Cl)C(=O)Cn3c4ccccc4nn3; CN(C)c1ccc(cc1)N
    (Cc2cccc(Cl)c2)C(=O)Cn3nnc4ccccc34    		 2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(dimethylamino)phenyl]acetamide
    31509
    OVG    		 1 C14 H16 O4 InChI=1S/C14H16O4/c1-2-3-
    6-17-11-4-5-12-10(7-14(15
    )16)9-18-13(12)8-11/h4-5,
    8-9H,2-3,6-7H2,1H3,(H,15,
    16);
    SZOTYOZQWWESFH-UHFFFAOYSA-N    		 CCCCOc1ccc2c(CC(O)=O)coc2c1; C(=O)(O)Cc2
    coc1c2ccc(c1)OCCCC; CCCCOc1ccc2c(c1)occ2
    CC(=O)O    		 (6-butoxy-1-benzofuran-3-yl)acetic acid
    31510
    OVH
    CHEMBL4861722    		 1 C23 H35 N5 O7 S InChI=1S/C23H35N5O7S/c1-1
    5(2)11-18(24)23(31)26-36(
    32,33)35-14-20-22(30)21(2
    9)17(13-34-20)9-6-10-28-1
    2-19(25-27-28)16-7-4-3-5-
    8-16/h3-5,7-8,12,15,17-18
    ,20-22,29-30H,6,9-11,13-1
    4,24H2,1-2H3,(H,26,31)/t1
    7-,18+,20-,21+,22-/m1/s1;
    GZWHBJQJDPZTNY-WQIFRTTPSA-N    		 CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1OC[
    CH](CCCn2cc(nn2)c3ccccc3)[CH](O)[CH]1O;
    CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@
    H]([C@H]([C@@H](CO1)CCCn2cc(nn2)c3ccccc3
    )O)O)N; CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C
    (CO1)CCCn2cc(nn2)c3ccccc3)O)O)N; CC(C)C[
    C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H]
    (CCCn2cc(nn2)c3ccccc3)[C@H](O)[C@@H]1O    		 [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-(4-phenyl-1,2,3-triazol-1-yl)propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
    31511
    OVI    		 1 C22 H17 F2 N5 O2 InChI=1S/C22H17F2N5O2/c1-
    2-25-17(30)10-12-6-8-13(9
    -7-12)27-21-19-16(11-26-2
    2(19)31)28-20(29-21)18-14
    (23)4-3-5-15(18)24/h3-9,1
    1H,2,10H2,1H3,(H,25,30)(H
    ,27,28,29);
    JPMGFORVJWNXAQ-UHFFFAOYSA-N    		 CCNC(=O)Cc1ccc(cc1)Nc2c3c(nc(n2)c4c(cccc
    4F)F)C=NC3=O; CCNC(=O)Cc1ccc(Nc2nc(nc3C=
    NC(=O)c23)c4c(F)cccc4F)cc1; CCNC(=O)Cc1c
    cc(cc1)Nc1nc(nc2C=NC(=O)c21)c1c(F)cccc1F    		 2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide
    31512
    OVJ    		 1 C17 H15 N O4 InChI=1S/C17H15NO4/c1-21-
    14-5-2-12(3-6-14)18-13-4-
    7-15-11(8-17(19)20)10-22-
    16(15)9-13/h2-7,9-10,18H,
    8H2,1H3,(H,19,20);
    MFCXHNGDMBSNNX-UHFFFAOYSA-N    		 COc1ccc(Nc2ccc3c(CC(O)=O)coc3c2)cc1; c1(
    ccc(OC)cc1)Nc3ccc2c(occ2CC(=O)O)c3; COc1
    ccc(cc1)Nc2ccc3c(c2)occ3CC(=O)O    		 {6-[(4-methoxyphenyl)amino]-1-benzofuran-3-yl}acetic acid
    31513
    OVK
    CHEMBL4855635    		 1 C20 H30 N6 O7 S InChI=1S/C20H30N6O7S/c1-1
    2(2)10-14(21)20(29)24-34(
    30,31)32-11-16-18(28)17(2
    7)15(33-16)8-9-26-23-19(2
    2-25-26)13-6-4-3-5-7-13/h
    3-7,12,14-18,27-28H,8-11,
    21H2,1-2H3,(H,24,29)/t14-
    ,15-,16+,17-,18+/m0/s1;
    AWUZSNXCDBPNMM-IECFSIQFSA-N    		 CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@
    H]([C@H]([C@@H](O1)CCn2nc(nn2)c3ccccc3)O
    )O)N; CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[
    C@H]1O[C@@H](CCn2nnc(n2)c3ccccc3)[C@H](O
    )[C@@H]1O; CC(C)CC(C(=O)NS(=O)(=O)OCC1C(
    C(C(O1)CCn2nc(nn2)c3ccccc3)O)O)N; CC(C)C
    [CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH](CCn
    2nnc(n2)c3ccccc3)[CH](O)[CH]1O    		 [(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethyl]oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
    31514
    OVL    		 1 C29 H36 N14 O8 InChI=1S/C29H36N14O8/c30-
    23-17-25(37-10-35-23)42(1
    2-39-17)27-21(47)20(46)14
    (51-27)8-41-6-1-3-15-40-1
    8-24(31)36-11-38-26(18)43
    (15)28-22(48)19(45)13(50-
    28)7-34-29(49)33-5-2-4-32
    -16(44)9-41/h10-14,19-22,
    27-28,45-48H,2,4-9H2,(H,3
    2,44)(H2,30,35,37)(H2,31,
    36,38)(H2,33,34,49)/t13-,
    14-,19-,20-,21-,22-,27-,2
    8-/m1/s1;
    JUVLXNMEOQXWRD-CGZJSAOLSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CC#Cc5n
    c6c(N)ncnc6n5[C@@H]7O[C@H](CNC(=O)NCCCNC
    (=O)C4)[C@@H](O)[C@H]7O)[C@@H](O)[C@H]3O
    ; Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc
    6c(N)ncnc6n5[CH]7O[CH](CNC(=O)NCCCNC(=O)
    C4)[CH](O)[CH]7O)[CH](O)[CH]3O; c1nc(c2c
    (n1)n(cn2)C3C(C(C(O3)CN4CC#Cc5nc6c(ncnc6
    n5C7C(C(C(O7)CNC(=O)NCCCNC(=O)C4)O)O)N)O
    )O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@
    @H]([C@H](O3)CN4CC#Cc5nc6c(ncnc6n5[C@H]7
    [C@@H]([C@@H]([C@H](O7)CNC(=O)NCCCNC(=O)
    C4)O)O)N)O)O)N    		 (1~{R},25~{R},26~{S},27~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-26,27-bis(oxidanyl)-28-oxa-2,4,6,9,14,17,21,23-octazatetracyclo[23.2.1.0^{2,10}.0^{3,8}]octacosa-3(8),4,6,9-tetraen-11-yne-16,22-dione
    31515
    OVM
    CHEMBL22425
    ZINC000000120430    		 2 C8 H8 O3 InChI=1S/C8H8O3/c1-11-7-4
    -2-3-6(5-7)8(9)10/h2-5H,1
    H3,(H,9,10);
    XHQZJYCNDZAGLW-UHFFFAOYSA-N    		 COc1cccc(c1)C(O)=O; COc1cccc(c1)C(=O)O;
    C(O)(c1cccc(c1)OC)=O    		 3-methoxybenzoic acid
    31516
    OVN
    CHEMBL4850408    		 1 C21 H39 N5 O8 S InChI=1S/C21H39N5O8S/c1-1
    4(2)10-17(22)21(30)24-35(
    31,32)34-13-18-20(29)19(2
    8)15(12-33-18)6-5-8-26-11
    -16(23-25-26)7-3-4-9-27/h
    11,14-15,17-20,27-29H,3-1
    0,12-13,22H2,1-2H3,(H,24,
    30)/t15-,17+,18-,19+,20-/
    m1/s1;
    GYRXQACHPUUHBN-MTEHYEEQSA-N    		 CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCC
    n2cc(nn2)CCCCO)O)O)N; CC(C)C[C@H](N)C(=O
    )N[S](=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CC
    CCO)nn2)[C@H](O)[C@@H]1O; CC(C)C[CH](N)C
    (=O)N[S](=O)(=O)OC[CH]1OC[CH](CCCn2cc(CC
    CCO)nn2)[CH](O)[CH]1O; CC(C)C[C@@H](C(=O
    )NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](C
    O1)CCCn2cc(nn2)CCCCO)O)O)N    		 [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-oxidanylbutyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
    31517
    OVO    		 1 C16 H14 N2 O InChI=1S/C16H14N2O/c17-16
    -18-15(11-19-16)14-8-6-13
    (7-9-14)10-12-4-2-1-3-5-1
    2/h1-9,11H,10H2,(H2,17,18
    );
    FZDQKNHCMWUWBD-UHFFFAOYSA-N    		 Nc1occ(n1)c2ccc(Cc3ccccc3)cc2; c1ccc(cc1
    )Cc2ccc(cc2)c3coc(n3)N    		 4-[4-(phenylmethyl)phenyl]-1,3-oxazol-2-amine;
    4-(4-benzylphenyl)-oxazol-2-amine
    31518
    OVP
    CHEMBL69340
    ZINC000001641231    		 1 C8 H8 O2 S InChI=1S/C8H8O2S/c1-11-7-
    4-2-3-6(5-7)8(9)10/h2-5H,
    1H3,(H,9,10);
    PZGADOOBMVLBJE-UHFFFAOYSA-N    		 CSc1cccc(c1)C(O)=O; CSc1cccc(c1)C(=O)O 3-(methylsulfanyl)benzoic acid
    31519
    OVQ
    CHEMBL4864716    		 1 C22 H34 N6 O7 S InChI=1S/C22H34N6O7S/c1-1
    4(2)9-17(23)22(31)26-36(3
    2,33)35-13-19-21(30)20(29
    )16(12-34-19)6-4-8-28-11-
    18(25-27-28)15-5-3-7-24-1
    0-15/h3,5,7,10-11,14,16-1
    7,19-21,29-30H,4,6,8-9,12
    -13,23H2,1-2H3,(H,26,31)/
    t16-,17+,19-,20+,21-/m1/s
    1;
    ADQFJUZJIVRSDT-LXDWIVHCSA-N    		 CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1OC[
    CH](CCCn2cc(nn2)c3cccnc3)[CH](O)[CH]1O;
    CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@
    H]([C@H]([C@@H](CO1)CCCn2cc(nn2)c3cccnc3
    )O)O)N; CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C
    (CO1)CCCn2cc(nn2)c3cccnc3)O)O)N; CC(C)C[
    C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1OC[C@@H]
    (CCCn2cc(nn2)c3cccnc3)[C@H](O)[C@@H]1O    		 [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
    31520
    OVR
    CHEMBL2165224
    DB11785
    ZINC000003197739    		 5 C17 H23 N O4 InChI=1S/C17H23NO4/c1-18-
    12-7-13(9-15(18)16(20)8-1
    2)22-17(21)14(10-19)11-5-
    3-2-4-6-11/h2-6,12-16,19-
    20H,7-10H2,1H3/t12-,13-,1
    4+,15+,16-/m0/s1;
    WTQYWNWRJNXDEG-RBZJEDDUSA-N    		 CN1C2CC(CC1C(C2)O)OC(=O)C(CO)c3ccccc3; C
    N1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O
    )[C@H](CO)c3ccccc3; CN1[C@@H]2C[C@H](O)[
    C@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3;
    CN1C2CC(CC1C(O)C2)OC(=O)C(CO)c1ccccc1; C
    N1[CH]2C[CH](O)[CH]1C[CH](C2)OC(=O)[CH](
    CO)c3ccccc3    		 (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
    31521
    OVS    		 1 C16 H12 O4 InChI=1S/C16H12O4/c17-16(
    18)8-11-10-19-15-9-13(6-7
    -14(11)15)20-12-4-2-1-3-5
    -12/h1-7,9-10H,8H2,(H,17,
    18);
    SLCAFBFROXEZHX-UHFFFAOYSA-N    		 O(c1ccccc1)c2cc3c(cc2)c(CC(O)=O)co3; c1c
    cc(cc1)Oc2ccc3c(c2)occ3CC(=O)O; OC(=O)Cc
    1coc2cc(Oc3ccccc3)ccc12    		 (6-phenoxy-1-benzofuran-3-yl)acetic acid
    31522
    OVT
    CHEMBL4876966    		 1 C25 H39 N5 O7 S InChI=1S/C25H39N5O7S/c1-1
    7(2)13-21(26)25(33)28-38(
    34,35)37-16-22-24(32)23(3
    1)19(15-36-22)9-6-12-30-1
    4-20(27-29-30)11-10-18-7-
    4-3-5-8-18/h3-5,7-8,14,17
    ,19,21-24,31-32H,6,9-13,1
    5-16,26H2,1-2H3,(H,28,33)
    /t19-,21+,22-,23+,24-/m1/
    s1;
    OGPNUIVQHZNEJO-MENZVKOBSA-N    		 CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@
    H]([C@H]([C@@H](CO1)CCCn2cc(nn2)CCc3cccc
    c3)O)O)N; CC(C)C[C@H](N)C(=O)N[S](=O)(=O
    )OC[C@H]1OC[C@@H](CCCn2cc(CCc3ccccc3)nn2
    )[C@H](O)[C@@H]1O; CC(C)CC(C(=O)NS(=O)(=
    O)OCC1C(C(C(CO1)CCCn2cc(nn2)CCc3ccccc3)O
    )O)N; CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[C
    H]1OC[CH](CCCn2cc(CCc3ccccc3)nn2)[CH](O)
    [CH]1O    		 [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(2-phenylethyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
    31523
    OVU    		 1 C7 H10 O6 InChI=1S/C7H10O6/c8-2-1-7
    (12,6(10)11)5-4(13-5)3(2)
    9/h2-5,8-9,12H,1H2,(H,10,
    11)/t2-,3+,4+,5+,7-/m1/s1;
    ASWQMJLBZXDZCM-WPCLBDJUSA-N    		 C1[C@H]([C@@H]([C@H]2[C@@H]([C@]1(C(=O)O
    )O)O2)O)O; O[C@@H]1C[C@@](O)([C@H]2O[C@H
    ]2[C@H]1O)C(O)=O; O[CH]1C[C](O)([CH]2O[C
    H]2[CH]1O)C(O)=O; C1C(C(C2C(C1(C(=O)O)O)
    O2)O)O    		 (1~{S},2~{R},4~{R},5~{S},6~{S})-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
    31524
    OVV
    CHEMBL67450
    ZINC000000330142    		 3 C8 H8 O2 InChI=1S/C8H8O2/c1-6-3-2-
    4-7(5-6)8(9)10/h2-5H,1H3,
    (H,9,10);
    GPSDUZXPYCFOSQ-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)O; Cc1cccc(c1)C(O)=O 3-methylbenzoic acid
    31525
    OVW
    CHEMBL4867227    		 1 C25 H47 N5 O7 S InChI=1S/C25H47N5O7S/c1-4
    -5-6-7-8-9-12-20-15-30(29
    -27-20)13-10-11-19-16-36-
    22(24(32)23(19)31)17-37-3
    8(34,35)28-25(33)21(26)14
    -18(2)3/h15,18-19,21-24,3
    1-32H,4-14,16-17,26H2,1-3
    H3,(H,28,33)/t19-,21+,22-
    ,23+,24-/m1/s1;
    KJHVCACMAXYEPW-MENZVKOBSA-N    		 CCCCCCCCc1cn(nn1)CCCC2COC(C(C2O)O)COS(=O
    )(=O)NC(=O)C(CC(C)C)N; CCCCCCCCc1cn(CCC[
    CH]2CO[CH](CO[S](=O)(=O)NC(=O)[CH](N)CC(
    C)C)[CH](O)[CH]2O)nn1; CCCCCCCCc1cn(CCC[
    C@@H]2CO[C@H](CO[S](=O)(=O)NC(=O)[C@@H](
    N)CC(C)C)[C@@H](O)[C@H]2O)nn1; CCCCCCCCc
    1cn(nn1)CCC[C@@H]2CO[C@@H]([C@H]([C@H]2O
    )O)COS(=O)(=O)NC(=O)[C@H](CC(C)C)N    		 [(2~{R},3~{S},4~{S},5~{R})-5-[3-(4-octyl-1,2,3-triazol-1-yl)propyl]-3,4-bis(oxidanyl)oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
    31526
    OVX    		 3 C20 H16 Cl N3 O2 InChI=1S/C20H16ClN3O2/c21
    -15-5-3-6-16(10-15)24-9-8
    -23(13-19(24)25)20(26)18-
    12-22-11-14-4-1-2-7-17(14
    )18/h1-7,10-12H,8-9,13H2;
    OMBIOAUKLYASJI-UHFFFAOYSA-N    		 Clc1cccc(c1)N2CCN(CC2=O)C(=O)c3cncc4cccc
    c34; c1ccc2c(c1)cncc2C(=O)N3CCN(C(=O)C3)
    c4cccc(c4)Cl; O=C(c1cncc2ccccc21)N1CC(=O
    )N(CC1)c1cccc(Cl)c1    		 1-(3-chlorophenyl)-4-(isoquinoline-4-carbonyl)piperazin-2-one
    31527
    OVY    		 1 C11 H20 N2 O9 InChI=1S/C11H20N2O9/c1-4(
    15)12-8(10(19)9(18)7(17)3
    -14)6(16)2-5(13-22)11(20)
    21/h6-10,14,16-19,22H,2-3
    H2,1H3,(H,12,15)(H,20,21)
    /b13-5+/t6-,7+,8+,9+,10+/
    m0/s1;
    ROZSOFSDDJZICT-HMLDMLNFSA-N    		 CC(=O)N[C@H]([C@H](C/C(=N\O)/C(=O)O)O)[C
    @H]([C@@H]([C@@H](CO)O)O)O; CC(=O)NC(C(C
    C(=NO)C(=O)O)O)C(C(C(CO)O)O)O; CC(=O)N[C
    @H]([C@@H](O)C\C(=N/O)C(O)=O)[C@@H](O)[C
    @H](O)[C@H](O)CO; C(NC(C(C(C(CO)O)O)O)C(
    C/C(C(O)=O)=N\O)O)(C)=O; CC(=O)N[CH]([CH
    ](O)CC(=NO)C(O)=O)[CH](O)[CH](O)[CH](O)C
    O    		 (2E,4S,5R,6R,7S,8R)-5-(acetylamino)-4,6,7,8,9-pentahydroxy-2-(hydroxyimino)nonanoic acid (non-preferred name)
    31528
    OVZ
    CHEMBL4871282    		 1 C25 H40 N6 O7 S InChI=1S/C25H40N6O7S/c1-1
    7(2)11-21(26)25(34)29-39(
    35,36)38-16-22-24(33)23(3
    2)19(15-37-22)9-6-10-31-1
    4-20(28-30-31)13-27-12-18
    -7-4-3-5-8-18/h3-5,7-8,14
    ,17,19,21-24,27,32-33H,6,
    9-13,15-16,26H2,1-2H3,(H,
    29,34)/t19-,21+,22-,23+,2
    4-/m1/s1;
    FOFGBZQNHMMVTL-MENZVKOBSA-N    		 CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@
    H]([C@H]([C@@H](CO1)CCCn2cc(nn2)CNCc3ccc
    cc3)O)O)N; CC(C)C[C@H](N)C(=O)N[S](=O)(=
    O)OC[C@H]1OC[C@@H](CCCn2cc(CNCc3ccccc3)n
    n2)[C@H](O)[C@@H]1O; CC(C)CC(C(=O)NS(=O)
    (=O)OCC1C(C(C(CO1)CCCn2cc(nn2)CNCc3ccccc
    3)O)O)N; CC(C)C[CH](N)C(=O)N[S](=O)(=O)O
    C[CH]1OC[CH](CCCn2cc(CNCc3ccccc3)nn2)[CH
    ](O)[CH]1O    		 [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[[(phenylmethyl)amino]methyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
    31529
    OW0
    CHEMBL569713
    DB00747
    ZINC000100037020    		 1 C17 H21 N O4 InChI=1S/C17H21NO4/c1-18-
    13-7-11(8-14(18)16-15(13)
    22-16)21-17(20)12(9-19)10
    -5-3-2-4-6-10/h2-6,11-16,
    19H,7-9H2,1H3/t11-,12-,13
    -,14+,15-,16+/m1/s1;
    STECJAGHUSJQJN-FWXGHANASA-N    		 CN1[CH]2C[CH](C[CH]1[CH]3O[CH]23)OC(=O)[
    CH](CO)c4ccccc4; CN1C2CC(CC1C3C2O3)OC(=O
    )C(CO)c4ccccc4; CN1[C@@H]2C[C@H](C[C@H]1
    [C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4;
    OCC(c1ccccc1)C(=O)OC1CC2N(C)C(C1)C1OC21
    ; CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC
    (=O)[C@H](CO)c4ccccc4    		 (1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
    31530
    OW1    		 2 C24 H35 F3 N4 O4 InChI=1S/C24H35F3N4O4/c1-
    7-13(10-12-8-9-28-18(12)3
    2)29-19(33)16-15-14(23(15
    ,5)6)11-31(16)20(34)17(22
    (2,3)4)30-21(35)24(25,26)
    27/h7,12-17H,1,8-11H2,2-6
    H3,(H,28,32)(H,29,33)(H,3
    0,35)/t12-,13+,14-,15-,16
    -,17+/m0/s1;
    TWWPGJPLBPBRGX-FHULIHMCSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@
    @H]3CCNC3=O)C=C)C; CC1(C2C1C(N(C2)C(=O)C
    (C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC
    3=O)C=C)C; CC(C)(C)[CH](NC(=O)C(F)(F)F)C
    (=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3C
    CNC3=O)C=C)C2(C)C; CC(C)(C)[C@H](NC(=O)C
    (F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)
    N[C@@H](C[C@@H]3CCNC3=O)C=C)C2(C)C    		 Nirmatrelvir (reacted form);
    (1~{R},2~{S},5~{S})-3-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-6,6-dimethyl-~{N}-[(2~{S})-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]but-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    31531
    OW2
    CHEMBL4864835    		 1 C26 H41 N7 O8 S InChI=1S/C26H41N7O8S/c1-1
    7(2)11-21(27)25(36)31-42(
    38,39)41-16-22-24(35)23(3
    4)19(15-40-22)9-6-10-33-1
    4-20(30-32-33)13-29-26(37
    )28-12-18-7-4-3-5-8-18/h3
    -5,7-8,14,17,19,21-24,34-
    35H,6,9-13,15-16,27H2,1-2
    H3,(H,31,36)(H2,28,29,37)
    /t19-,21+,22-,23+,24-/m1/
    s1;
    BUJGEMBLEXNUBK-MENZVKOBSA-N    		 CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(CO1)CCC
    n2cc(nn2)CNC(=O)NCc3ccccc3)O)O)N; CC(C)C
    [C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@
    H]([C@@H](CO1)CCCn2cc(nn2)CNC(=O)NCc3ccc
    cc3)O)O)N; CC(C)C[C@H](N)C(=O)N[S](=O)(=
    O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)NCc3cc
    ccc3)nn2)[C@H](O)[C@@H]1O; CC(C)C[CH](N)
    C(=O)N[S](=O)(=O)OC[CH]1OC[CH](CCCn2cc(C
    NC(=O)NCc3ccccc3)nn2)[CH](O)[CH]1O    		 [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-[[(phenylmethyl)carbamoylamino]methyl]-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
    31532
    OW4
    ZINC000000012530    		 1 C8 H9 N O2 InChI=1S/C8H9NO2/c1-9-7-4
    -2-3-6(5-7)8(10)11/h2-5,9
    H,1H3,(H,10,11);
    ZCCNWBPFIBQFQX-UHFFFAOYSA-N    		 CNc1cccc(c1)C(=O)O; CNc1cccc(c1)C(O)=O 3-(methylamino)benzoic acid
    31533
    OW5
    CHEMBL4869028    		 1 C28 H45 N5 O7 S InChI=1S/C28H45N5O7S/c1-4
    -5-6-8-20-10-12-21(13-11-
    20)24-16-33(32-30-24)14-7
    -9-22-17-39-25(27(35)26(2
    2)34)18-40-41(37,38)31-28
    (36)23(29)15-19(2)3/h10-1
    3,16,19,22-23,25-27,34-35
    H,4-9,14-15,17-18,29H2,1-
    3H3,(H,31,36)/t22-,23+,25
    -,26+,27-/m1/s1;
    APPGUXVTRIHQDP-GVPWJHIJSA-N    		 CCCCCc1ccc(cc1)c2cn(nn2)CCCC3COC(C(C3O)O
    )COS(=O)(=O)NC(=O)C(CC(C)C)N; CCCCCc1ccc
    (cc1)c2cn(nn2)CCC[C@@H]3CO[C@@H]([C@H]([
    C@H]3O)O)COS(=O)(=O)NC(=O)[C@H](CC(C)C)N
    ; CCCCCc1ccc(cc1)c2cn(CCC[C@@H]3CO[C@H](
    CO[S](=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H
    ](O)[C@H]3O)nn2; CCCCCc1ccc(cc1)c2cn(CCC
    [CH]3CO[CH](CO[S](=O)(=O)NC(=O)[CH](N)CC
    (C)C)[CH](O)[CH]3O)nn2    		 [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-[4-(4-pentylphenyl)-1,2,3-triazol-1-yl]propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate
    31534
    OW6    		 1 C29 H23 Cl N2 O6 InChI=1S/C29H23ClN2O6/c1-
    38-29(37)26(15-19-6-11-21
    (33)12-7-19)32-27(34)25-1
    6-23(28(35)36)22-14-18(8-
    13-24(22)31-25)3-2-17-4-9
    -20(30)10-5-17/h2-14,16,2
    6,33H,15H2,1H3,(H,32,34)(
    H,35,36)/b3-2+/t26-/m1/s1;
    CRHBWGFUPXDNDU-DXPVHIICSA-N    		 O=C(OC)C(Cc1ccc(O)cc1)NC(=O)c1cc(c2cc(cc
    c2n1)/C=C/c1ccc(Cl)cc1)C(=O)O; COC(=O)C(
    Cc1ccc(cc1)O)NC(=O)c2cc(c3cc(ccc3n2)C=Cc
    4ccc(cc4)Cl)C(=O)O; COC(=O)[CH](Cc1ccc(O
    )cc1)NC(=O)c2cc(C(O)=O)c3cc(C=Cc4ccc(Cl)
    cc4)ccc3n2; COC(=O)[C@@H](Cc1ccc(cc1)O)N
    C(=O)c2cc(c3cc(ccc3n2)/C=C/c4ccc(cc4)Cl)
    C(=O)O; COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O
    )c2cc(C(O)=O)c3cc(\C=C\c4ccc(Cl)cc4)ccc3
    n2    		 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid
    31535
    OW7
    CHEMBL277420
    ZINC000000403460    		 1 C9 H10 O3 InChI=1S/C9H10O3/c1-2-12-
    8-5-3-4-7(6-8)9(10)11/h3-
    6H,2H2,1H3,(H,10,11);
    DTFQMPQJMDEWKJ-UHFFFAOYSA-N    		 C(c1cccc(c1)OCC)(O)=O; CCOc1cccc(c1)C(=O
    )O; CCOc1cccc(c1)C(O)=O    		 3-ethoxybenzoic acid
    31536
    OW8
    CHEMBL4587912
    ZINC000040447804    		 2 C8 H11 N3 O InChI=1S/C8H11N3O/c1-9-8(
    12)7-5-3-2-4-6(5)10-11-7/
    h2-4H2,1H3,(H,9,12)(H,10,
    11);
    TYDCMCXSYOEORK-UHFFFAOYSA-N    		 CNC(=O)c1n[nH]c2CCCc12; CNC(=O)c1c2c([nH
    ]n1)CCC2    		 ~{N}-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
    31537
    OW9
    CHEMBL4747003    		 1 C16 H11 N3 O InChI=1S/C16H11N3O/c1-11-
    3-2-4-12(7-11)16(20)19-10
    -13(8-17)14-9-18-6-5-15(1
    4)19/h2-7,9-10H,1H3;
    TZVOWHPCVPGQMO-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)n2cc(c3c2ccnc3)C#N; Cc1c
    ccc(c1)C(=O)n2cc(C#N)c3cnccc23    		 1-(3-methylphenyl)carbonylpyrrolo[3,2-c]pyridine-3-carbonitrile
    31538
    OWA
    ZINC000217776345    		 1 C8 H13 N O3 InChI=1S/C8H13NO3/c1-9-5-
    6(3-7(9)10)4-8(11)12-2/h6
    H,3-5H2,1-2H3/t6-/m1/s1;
    CYBLSPQZUAXOJS-ZCFIWIBFSA-N    		 COC(=O)C[C@@H]1CN(C)C(=O)C1; CN1CC(CC1=O
    )CC(=O)OC; C1(N(C)CC(CC(OC)=O)C1)=O; CN1
    C[C@H](CC1=O)CC(=O)OC; COC(=O)C[CH]1CN(C
    )C(=O)C1    		 methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate
    31539
    OWB    		 1 C22 H23 N5 O2 InChI=1S/C22H23N5O2/c1-15
    (28)25-18-5-2-6-19(12-18)
    29-21-13-20(17-4-3-9-24-1
    4-17)26-22(27-21)16-7-10-
    23-11-8-16/h2,5-8,10-13,1
    7,24H,3-4,9,14H2,1H3,(H,2
    5,28)/t17-/m1/s1;
    KUZQQGDXOKMLJL-QGZVFWFLSA-N    		 CC(=O)Nc1cccc(Oc2cc(nc(n2)c3ccncc3)[CH]4
    CCCNC4)c1; CC(=O)Nc1cccc(Oc2cc(nc(n2)c3c
    cncc3)[C@@H]4CCCNC4)c1; CC(=O)Nc1cccc(c1
    )Oc2cc(nc(n2)c3ccncc3)C4CCCNC4; CC(=O)Nc
    1cccc(c1)Oc2cc(nc(n2)c3ccncc3)[C@@H]4CCC
    NC4    		 ~{N}-[3-[6-[(3~{R})-piperidin-3-yl]-2-pyridin-4-yl-pyrimidin-4-yl]oxyphenyl]ethanamide
    31540
    OWC    		 3 C20 H17 Cl N2 O InChI=1S/C20H17ClN2O/c21-
    16-7-3-6-14(11-16)18-9-4-
    10-23(20(18)24)19-13-22-1
    2-15-5-1-2-8-17(15)19/h1-
    3,5-8,11-13,18H,4,9-10H2/
    t18-/m0/s1;
    WATOKUBUEBNRTN-SFHVURJKSA-N    		 Clc1cccc(c1)[CH]2CCCN(C2=O)c3cncc4ccccc3
    4; c1ccc2c(c1)cncc2N3CCCC(C3=O)c4cccc(c4
    )Cl; Clc1cccc(c1)[C@@H]2CCCN(C2=O)c3cncc
    4ccccc34; c1ccc2c(c1)cncc2N3CCC[C@H](C3=
    O)c4cccc(c4)Cl; Clc1cccc(c1)C1CCCN(c2cnc
    c3ccccc23)C1=O    		 (3S)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one
    31541
    OWD    		 16 C16 H11 Cl N2 O3 InChI=1S/C16H11ClN2O3/c17
    -11-3-6-13-14(8-11)18-9-1
    5(19-13)22-12-4-1-10(2-5-
    12)7-16(20)21/h1-6,8-9H,7
    H2,(H,20,21);
    SPHMJKAQMWKCCP-UHFFFAOYSA-N    		 OC(=O)Cc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1; c2
    (cnc1cc(Cl)ccc1n2)Oc3ccc(CC(O)=O)cc3; c1
    cc(ccc1CC(=O)O)Oc2cnc3cc(ccc3n2)Cl    		 {4-[(6-chloroquinoxalin-2-yl)oxy]phenyl}acetic acid
    31542
    OWF    		 0 C4 H8 N2 O4 InChI=1S/C4H8N2O4/c5-1(4(
    9)10)2(7)3(6)8/h1-2,7H,5H
    2,(H2,6,8)(H,9,10)/t1-,2+
    /m1/s1;
    VQTLPSCRBFYDNX-NCGGTJAESA-N    		 C(C(C(=O)N)O)(C(=O)O)N; N[C@H]([C@H](O)C
    (N)=O)C(O)=O; NC(=O)C(O)C(N)C(O)=O; [C@@
    H]([C@@H](C(=O)N)O)(C(=O)O)N; N[CH]([CH]
    (O)C(N)=O)C(O)=O    		 (3S)-3-hydroxy-D-asparagine
    31543
    OWG    		 1 C33 H38 N6 O6 InChI=1S/C33H38N6O6/c1-41
    -24-9-6-20(7-10-24)30-25-
    16-27(43-3)26(42-2)15-22(
    25)18-37-39(30)29(40)11-8
    -21-12-19(14-28(44-4)31(2
    1)45-5)13-23-17-36-33(35)
    38-32(23)34/h6-7,9-10,12,
    14-17,30,37H,8,11,13,18H2
    ,1-5H3,(H4,34,35,36,38)/t
    30-/m0/s1;
    LGRHLMMHEUVVCK-PMERELPUSA-N    		 COc1ccc(cc1)[CH]2N(NCc3cc(OC)c(OC)cc23)C
    (=O)CCc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC; COc
    1ccc(cc1)[C@H]2c3cc(c(cc3CNN2C(=O)CCc4cc
    (cc(c4OC)OC)Cc5cnc(nc5N)N)OC)OC; COc1ccc
    (cc1)C2c3cc(c(cc3CNN2C(=O)CCc4cc(cc(c4OC
    )OC)Cc5cnc(nc5N)N)OC)OC; COc1ccc(cc1)[C@
    @H]2N(NCc3cc(OC)c(OC)cc23)C(=O)CCc4cc(Cc
    5cnc(N)nc5N)cc(OC)c4OC; c5(c(CCC(N1C(c2c
    (CN1)cc(OC)c(OC)c2)c3ccc(cc3)OC)=O)cc(Cc
    4c(nc(N)nc4)N)cc5OC)OC    		 3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one
    31544
    OWH    		 5 C7 H8 N2 S InChI=1S/C7H8N2S/c1-8-7(1
    0)6-3-2-4-9-5-6/h2-5H,1H3
    ,(H,8,10);
    FDIVIVQWGKEWIT-UHFFFAOYSA-N    		 CNC(=S)c1cccnc1 ~{N}-methylpyridine-3-carbothioamide
    31545
    OWI
    CHEMBL3794629
    ZINC000205637096    		 1 C32 H48 N4 O4 S2 InChI=1S/C32H48N4O4S2/c1-
    27-12-16-31(17-13-27)41(3
    7,38)35-22-8-20-34(26-29-
    10-6-5-7-11-29)21-9-23-36
    (25-28(2)24-35)42(39,40)3
    2-18-14-30(15-19-32)33(3)
    4/h12-19,29H,2,5-11,20-26
    H2,1,3-4H3;
    JWLBLCMSJYGCFH-UHFFFAOYSA-N    		 Cc1ccc(cc1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2
    )S(=O)(=O)c3ccc(cc3)N(C)C)CC4CCCCC4; CN(
    C)c1ccc(cc1)[S](=O)(=O)N2CCCN(CCCN(CC(=C
    )C2)[S](=O)(=O)c3ccc(C)cc3)CC4CCCCC4    		 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-~{N},~{N}-dimethyl-aniline
    31546
    OWJ
    ZINC000084726451    		 1 C32 H32 N6 O3 InChI=1S/C32H32N6O3/c1-19
    -11-20(2)13-24(12-19)29-2
    6-8-6-5-7-23(26)18-36-38(
    29)28(39)10-9-22-14-21(16
    -27(40-3)30(22)41-4)15-25
    -17-35-32(34)37-31(25)33/
    h5-14,16-18,29H,15H2,1-4H
    3,(H4,33,34,35,37)/b10-9+
    /t29-/m0/s1;
    YJNMFIWPSJEFDR-MOGHOSLNSA-N    		 Cc1cc(cc(c1)[C@H]2c3ccccc3C=NN2C(=O)/C=C
    /c4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)C; COc1cc
    (Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[
    CH]3c5cc(C)cc(C)c5)c1OC; Cc1cc(cc(c1)C2c
    3ccccc3C=NN2C(=O)C=Cc4cc(cc(c4OC)OC)Cc5c
    nc(nc5N)N)C; COc1cc(Cc2cnc(N)nc2N)cc(\C=
    C\C(=O)N3N=Cc4ccccc4[C@@H]3c5cc(C)cc(C)c
    5)c1OC; COc4cc(cc([C@H]=[C@H]C(N1C(c2c(C
    =N1)cccc2)c3cc(cc(c3)C)C)=O)c4OC)Cc5cnc(
    N)nc5N    		 (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one
    31547
    OWK    		 1 C8 H15 B18 Co N2 O4 S2 InChI=1S/2C4H8B9NO2S.Co/c
    1-4(2-3-17(14,15)16)9-6-1
    2(9)8-5-7-10(4)11(9,12)13
    (7,8,10)12;14-17(15,16)2-
    1-4-3-10-8-7-6-11(4,7)9-1
    2(10,5-4)13(8,9)10;/h1-3H
    2,(H2,14,15,16);3,6H,1-2H
    2,(H2,14,15,16);/q+2;;;
    VTEZHESIJASILH-UHFFFAOYSA-N    		 C[C++]1(CC[S](N)(=O)=O)[B]23B4B5B6[B]247
    [B-]38[B]679B%10[B]189[Co]5%10%11%12B%13
    [C++]%14(C[B]%11%15%16B%17B%18[B][B-]%14
    %18B%19[B]%15%17[B]%12%13%16%19)CC[S](N)
    (=O)=O; [B]1B2B13B4B56B2B578B649[Co]7124
    567(B9[C+]31(C82)CCS(=O)(=O)N)B1B2B38B22
    9B1B212B93B41(B52)[C+]68(C7)CCS(=O)(=O)N    		 Metala-Carborane di-ethyl-sulfonamide
    31548
    OWL    		 0 C18 H17 N7 InChI=1S/C18H17N7/c1-5-15
    (24-17-19-9-10-20-17)6-2-
    13(1)23-14-3-7-16(8-4-14)
    25-18-21-11-12-22-18/h1-1
    2,23H,(H2,19,20,24)(H2,21
    ,22,25);
    JHMXUERQMCJRHG-UHFFFAOYSA-N    		 n1ccnc1Nc4ccc(Nc3ccc(Nc2nccn2)cc3)cc4; c
    1cc(ccc1Nc2ccc(cc2)Nc3[nH]ccn3)Nc4[nH]cc
    n4; [nH]1ccnc1Nc2ccc(Nc3ccc(Nc4[nH]ccn4)
    cc3)cc2    		 N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine
    31549
    OWM    		 1 C29 H32 N6 O5 InChI=1S/C29H32N6O5/c1-37
    -22-12-19-15-33-35(26(17-
    5-6-17)21(19)13-23(22)38-
    2)25(36)8-7-18-9-16(11-24
    (39-3)27(18)40-4)10-20-14
    -32-29(31)34-28(20)30/h7-
    9,11-15,17,26H,5-6,10H2,1
    -4H3,(H4,30,31,32,34)/b8-
    7+/t26-/m1/s1;
    WEOHMFQXNAIIAE-DIJOXEGBSA-N    		 COc1cc(cc(c1OC)C=CC(=O)N2C(c3cc(c(cc3C=N
    2)OC)OC)C4CC4)Cc5cnc(nc5N)N; COc1cc(cc(c
    1OC)/C=C/C(=O)N2[C@@H](c3cc(c(cc3C=N2)OC
    )OC)C4CC4)Cc5cnc(nc5N)N; c1(nc(N)ncc1Cc2
    cc(c(c(c2)OC)OC)[C@H]=CC(=O)N3C(c4c(C=N3
    )cc(c(c4)OC)OC)C5CC5)N; COc1cc2C=NN([CH]
    (C3CC3)c2cc1OC)C(=O)C=Cc4cc(Cc5cnc(N)nc5
    N)cc(OC)c4OC; COc1cc2C=NN([C@H](C3CC3)c2
    cc1OC)C(=O)\C=C\c4cc(Cc5cnc(N)nc5N)cc(OC
    )c4OC    		 (2E)-1-[(1R)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one
    31550
    OWN    		 1 C17 H20 N2 O3 InChI=1S/C17H20N2O3/c1-3-
    16(20)19-9-8-18(11-12-4-5
    -12)15-10-13(17(21)22-2)6
    -7-14(15)19/h3,6-7,10,12H
    ,1,4-5,8-9,11H2,2H3;
    WUQPUFRQBUEDIV-UHFFFAOYSA-N    		 COC(=O)c1ccc2N(CCN(CC3CC3)c2c1)C(=O)C=C;
    COC(=O)c1ccc2c(c1)N(CCN2C(=O)C=C)CC3CC3    		 methyl 4-(cyclopropylmethyl)-1-prop-2-enoyl-2,3-dihydroquinoxaline-6-carboxylate
    31551
    OWO    		 2 C18 H16 F N5 InChI=1S/C18H16FN5/c1-10-
    15(11(2)24(3)23-10)14-6-4
    -5-12(16(14)19)13-7-8-20-
    18-17(13)21-9-22-18/h4-9H
    ,1-3H3,(H,20,21,22);
    RPWDTXPUVLCSDW-UHFFFAOYSA-N    		 Cn1nc(C)c(c1C)c2cccc(c2F)c3ccnc4nc[nH]c3
    4; Cc1c(c(n(n1)C)C)c2cccc(c2F)c3ccnc4c3[
    nH]cn4    		 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine
    31552
    OWP    		 1 C31 H32 N6 O3 InChI=1S/C31H32N6O3/c1-39
    -27-17-21(15-24-18-34-31(
    33)36-30(24)32)14-22(29(2
    7)40-2)12-13-28(38)37-26(
    16-20-8-4-3-5-9-20)25-11-
    7-6-10-23(25)19-35-37/h3-
    14,17-18,26,35H,15-16,19H
    2,1-2H3,(H4,32,33,34,36)/
    b13-12+/t26-/m0/s1;
    OSCKDSROOCELQQ-JYSHFMIGSA-N    		 COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc
    3CN2)Cc4ccccc4)Cc5cnc(nc5N)N; COc1cc(Cc2
    cnc(N)nc2N)cc(C=CC(=O)N3NCc4ccccc4[CH]3C
    c5ccccc5)c1OC; COc1cc(cc(c1OC)C=CC(=O)N2
    C(c3ccccc3CN2)Cc4ccccc4)Cc5cnc(nc5N)N; c
    1(nc(N)ncc1Cc2cc(c(c(c2)OC)OC)\C=C\C(N3C
    (c4ccccc4CN3)Cc5ccccc5)=O)N; COc1cc(Cc2c
    nc(N)nc2N)cc(\C=C\C(=O)N3NCc4ccccc4[C@@H
    ]3Cc5ccccc5)c1OC    		 (2E)-1-[(1S)-1-benzylphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one
    31553
    OWQ
    CHEMBL4755149    		 5 C20 H20 N8 O InChI=1S/C20H20N8O/c1-29-
    17-4-2-16(3-5-17)28-19-18
    (25-26-28)12-22-20(24-19)
    23-14-8-11-27(13-14)15-6-
    9-21-10-7-15/h2-7,9-10,12
    ,14H,8,11,13H2,1H3,(H,22,
    23,24)/t14-/m1/s1;
    GDSSVNNRCKMPPZ-CQSZACIVSA-N    		 COc1ccc(cc1)n2c3c(cnc(n3)N[C@@H]4CCN(C4)
    c5ccncc5)nn2; COc1ccc(cc1)n2nnc3cnc(N[CH
    ]4CCN(C4)c5ccncc5)nc23; COc1ccc(cc1)n2nn
    c3cnc(N[C@@H]4CCN(C4)c5ccncc5)nc23; COc1
    ccc(cc1)n2c3c(cnc(n3)NC4CCN(C4)c5ccncc5)
    nn2    		 3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
    31554
    OWR    		 0 C16 H17 N2 O6 P InChI=1S/C16H17N2O6P/c19-
    14-7-16(24-15(14)8-23-25(
    20,21)22)18-9-17-12-5-10-
    3-1-2-4-11(10)6-13(12)18/
    h1-6,9,14-16,19H,7-8H2,(H
    2,20,21,22)/t14-,15+,16+/
    m0/s1;
    HNXFPKXDQSBACZ-ARFHVFGLSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3cc
    4ccccc4cc23; O=P(O)(O)OCC1OC(CC1O)n1cnc2
    cc3ccccc3cc21; c1ccc2cc3c(cc2c1)ncn3[C@H
    ]4C[C@@H]([C@H](O4)COP(=O)(O)O)O; O[C@H]
    1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3cc4
    ccccc4cc23; c1ccc2cc3c(cc2c1)ncn3C4CC(C(
    O4)COP(=O)(O)O)O    		 1-[2-deoxy-5-O-(dihydroxyphosphanyl)-beta-D-erythro-pentofuranosyl]-1H-naphtho[2,3-d]imidazole
    31555
    OWS
    ZINC000043011306    		 1 C31 H30 N6 O3 InChI=1S/C31H30N6O3/c1-19
    -8-10-21(11-9-19)28-25-7-
    5-4-6-23(25)18-35-37(28)2
    7(38)13-12-22-14-20(16-26
    (39-2)29(22)40-3)15-24-17
    -34-31(33)36-30(24)32/h4-
    14,16-18,28H,15H2,1-3H3,(
    H4,32,33,34,36)/b13-12+/t
    28-/m0/s1;
    YQJQZCMRSICFNE-DTQJJDMLSA-N    		 COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4c
    cccc4[CH]3c5ccc(C)cc5)c1OC; Cc1ccc(cc1)[
    C@H]2c3ccccc3C=NN2C(=O)/C=C/c4cc(cc(c4OC
    )OC)Cc5cnc(nc5N)N; C2(c1ccccc1C=NN2C([C@
    H]=[C@H]c3cc(cc(c3OC)OC)Cc4c(nc(N)nc4)N)
    =O)c5ccc(C)cc5; Cc1ccc(cc1)C2c3ccccc3C=N
    N2C(=O)C=Cc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N;
    COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=C
    c4ccccc4[C@@H]3c5ccc(C)cc5)c1OC    		 (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(4-methylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one
    31556
    OWT    		 1 C45 H55 F N10 O13 InChI=1S/C45H55FN10O13/c1
    -28(57)48-24-31-26-56(45(
    66)69-31)30-11-12-36(34(4
    6)22-30)53-14-16-54(17-15
    -53)39(60)27-68-21-20-67-
    19-18-55-25-29(51-52-55)2
    3-49-44(65)35(50-43(64)33
    -7-5-10-38(59)41(33)62)8-
    2-3-13-47-42(63)32-6-4-9-
    37(58)40(32)61/h4-7,9-12,
    22,25,31,35,58-59,61-62H,
    2-3,8,13-21,23-24,26-27H2
    ,1H3,(H,47,63)(H,48,57)(H
    ,49,65)(H,50,64)/t31?,35-
    /m0/s1;
    MCQYNUWYVGRUPW-IKAUJVHPSA-N    		 CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(
    CC3)C(=O)COCCOCCn4cc(nn4)CNC(=O)[C@H](CC
    CCNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O;
    CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(
    =O)COCCOCCn4cc(CNC(=O)[CH](CCCCNC(=O)c5c
    ccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2;
    CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(
    =O)COCCOCCn4cc(CNC(=O)[C@H](CCCCNC(=O)c5
    cccc(O)c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2
    ; CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CC
    N(CC3)C(=O)COCCOCCn4cc(nn4)CNC(=O)C(CCCC
    NC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O    		 ~{N}-[(5~{S})-6-azanyl-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide
    31557
    OWU    		 2 C27 H33 N13 O9 S InChI=1S/C27H33N13O9S/c28
    -22-16-24(33-9-31-22)39(1
    1-35-16)26-20(44)19(43)13
    (49-26)7-38-4-1-2-14-37-1
    7-23(29)32-10-34-25(17)40
    (14)27-21(45)18(42)12(48-
    27)6-36-50(46,47)5-3-30-1
    5(41)8-38/h9-13,18-21,26-
    27,36,42-45H,3-8H2,(H,30,
    41)(H2,28,31,33)(H2,29,32
    ,34)/t12-,13-,18-,19-,20-
    ,21-,26-,27-/m1/s1;
    YJUQOPPJKJBQQN-GMIOVBLFSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CN4CC#Cc5nc6c(ncnc6n5[C@H]7[C@@H]
    ([C@@H]([C@H](O7)CNS(=O)(=O)CCNC(=O)C4)O
    )O)N)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](C
    N4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CN[S](=
    O)(=O)CCNC(=O)C4)[CH](O)[CH]7O)[CH](O)[C
    H]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN4C
    C#Cc5nc6c(N)ncnc6n5[C@@H]7O[C@H](CN[S](=
    O)(=O)CCNC(=O)C4)[C@@H](O)[C@H]7O)[C@@H]
    (O)[C@H]3O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3
    )CN4CC#Cc5nc6c(ncnc6n5C7C(C(C(O7)CNS(=O)
    (=O)CCNC(=O)C4)O)O)N)O)O)N    		 (1~{R},23~{R},24~{S},25~{R})-14-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-7-azanyl-24,25-bis(oxidanyl)-20,20-bis(oxidanylidene)-26-oxa-20$l^{6}-thia-2,4,6,9,14,17,21-heptazatetracyclo[21.2.1.0^{2,10}.0^{3,8}]hexacosa-3,5,7,9-tetraen-11-yn-16-one
    31558
    OWV    		 1 C29 H36 N6 O3 InChI=1S/C29H36N6O3/c1-5-
    19(6-2)26-23-10-8-7-9-21(
    23)17-33-35(26)25(36)12-1
    1-20-13-18(15-24(37-3)27(
    20)38-4)14-22-16-32-29(31
    )34-28(22)30/h7-13,15-16,
    19,26,33H,5-6,14,17H2,1-4
    H3,(H4,30,31,32,34)/b12-1
    1+/t26-/m0/s1;
    NVYBVAIPWQNGSG-GIPLCNRYSA-N    		 c3(\C=C\C(N2C(c1ccccc1CN2)C(CC)CC)=O)cc(
    cc(c3OC)OC)Cc4c(nc(N)nc4)N; CCC(CC)[C@H]
    1c2ccccc2CNN1C(=O)/C=C/c3cc(cc(c3OC)OC)C
    c4cnc(nc4N)N; CCC(CC)C1c2ccccc2CNN1C(=O)
    C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N; CCC(CC
    )[C@@H]1N(NCc2ccccc12)C(=O)/C=C/c3cc(Cc4
    cnc(N)nc4N)cc(OC)c3OC; CCC(CC)[CH]1N(NCc
    2ccccc12)C(=O)C=Cc3cc(Cc4cnc(N)nc4N)cc(O
    C)c3OC    		 (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(pentan-3-yl)-3,4-dihydrophthalazin-2(1H)-yl]prop-2-en-1-one
    31559
    OWW    		 1 C28 H26 F3 N3 O4 InChI=1S/C28H26F3N3O4/c1-
    19(34(37)27(32)36)10-11-2
    0-6-5-9-23(18-20)26(35)33
    -17-16-25(21-7-3-2-4-8-21
    )22-12-14-24(15-13-22)38-
    28(29,30)31/h2-9,12-15,18
    -19,25,37H,16-17H2,1H3,(H
    2,32,36)(H,33,35)/t19-,25
    +/m1/s1;
    HQXPQGGUDYBGKG-CLOONOSVSA-N    		 C[C@H](C#Cc1cccc(c1)C(=O)NCC[C@@H](c2ccc
    cc2)c3ccc(cc3)OC(F)(F)F)N(C(=O)N)O; C[CH
    ](C#Cc1cccc(c1)C(=O)NCC[CH](c2ccccc2)c3c
    cc(OC(F)(F)F)cc3)N(O)C(N)=O; CC(C#Cc1ccc
    c(c1)C(=O)NCCC(c2ccccc2)c3ccc(cc3)OC(F)(
    F)F)N(C(=O)N)O; C[C@H](C#Cc1cccc(c1)C(=O
    )NCC[C@@H](c2ccccc2)c3ccc(OC(F)(F)F)cc3)
    N(O)C(N)=O    		 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide
    31560
    OWX    		 1 C16 H16 Cl N3 O InChI=1S/C16H16ClN3O/c17-
    12-4-1-3-11(7-12)8-16(21)
    20-15-10-18-9-14-13(15)5-
    2-6-19-14/h1,3-4,7,9-10,1
    9H,2,5-6,8H2,(H,20,21);
    CVTLEGSZWVPMPP-UHFFFAOYSA-N    		 Clc1cccc(CC(=O)Nc2cncc3NCCCc23)c1; Clc1c
    ccc(c1)CC(=O)Nc1cncc2NCCCc12; c1cc(cc(c1
    )Cl)CC(=O)Nc2cncc3c2CCCN3    		 2-(3-chlorophenyl)-N-(1,2,3,4-tetrahydro-1,7-naphthyridin-5-yl)acetamide
    31561
    OWY    		 2 C31 H39 N3 O2 InChI=1S/C31H39N3O2/c1-5-
    32(6-2)31(36)27-17-15-26(
    16-18-27)30(28-13-10-14-2
    9(35)19-28)34-21-23(3)33(
    20-24(34)4)22-25-11-8-7-9
    -12-25/h7-19,23-24,30,35H
    ,5-6,20-22H2,1-4H3/t23-,2
    4+,30-/m1/s1;
    PQMGDEIHRXQPCQ-FSGGQHMVSA-N    		 CCN(CC)C(=O)c1ccc(cc1)[C@H](c2cccc(c2)O)
    N3C[C@H](N(C[C@@H]3C)Cc4ccccc4)C; CCN(CC
    )C(=O)c1ccc(cc1)[C@@H](N2C[C@@H](C)N(C[C
    @@H]2C)Cc3ccccc3)c4cccc(O)c4; CCN(CC)C(c
    1ccc(cc1)C(c2cccc(c2)O)N3C(CN(C(C3)C)Cc4
    ccccc4)C)=O; CCN(CC)C(=O)c1ccc(cc1)C(c2c
    ccc(c2)O)N3CC(N(CC3C)Cc4ccccc4)C; CCN(CC
    )C(=O)c1ccc(cc1)[CH](N2C[CH](C)N(C[CH]2C
    )Cc3ccccc3)c4cccc(O)c4    		 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
    31562
    OWZ
    ZINC000032012607    		 4 C11 H14 Cl N O InChI=1S/C11H14ClNO/c1-8-
    7-14-11(6-13-8)9-4-2-3-5-
    10(9)12/h2-5,8,11,13H,6-7
    H2,1H3/t8-,11-/m0/s1;
    MCDIIVJZXXFTDP-KWQFWETISA-N    		 C[C@H]1CO[C@@H](CN1)c2ccccc2Cl; CC1COC(C
    N1)c2ccccc2Cl; C[CH]1CO[CH](CN1)c2ccccc2
    Cl    		 (2~{R},5~{S})-2-(2-chlorophenyl)-5-methyl-morpholine
    31563
    OX    		 0 O InChI=1/H2O/h1H2;
    XLYOFNOQVPJJNP-UHFFFAOYAF    		 O; [O] BOUND OXYGEN
    31564
    OX0    		 14 C25 H23 Cl N4 O InChI=1S/C25H23ClN4O/c1-2
    -18-4-3-5-20(14-18)15-28-
    12-10-23-22(17-28)24(31)3
    0(25-27-11-13-29(23)25)16
    -19-6-8-21(26)9-7-19/h1,3
    -9,14H,10-13,15-17H2;
    ZVMMRPKNIIGQEN-UHFFFAOYSA-N    		 Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#
    C)c3)CC=2C1=O; Clc1ccc(CN2C(=O)C3=C(CCN(
    Cc4cccc(c4)C#C)C3)N5CCN=C25)cc1; C#Cc1cc
    cc(c1)CN2CCC3=C(C2)C(=O)N(C4=NCCN34)Cc5c
    cc(cc5)Cl    		 (10R)-4-[(4-chlorophenyl)methyl]-7-[(3-ethynylphenyl)methyl]-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one
    31565
    OX1
    DB08332    		 2 C18 H16 O4 InChI=1S/C18H16O4/c1-17-1
    2-6-2-4-8-14(12)18(22-21-
    17,11-10-16(19)20)15-9-5-
    3-7-13(15)17/h2-9H,10-11H
    2,1H3,(H,19,20)/t17-,18+;
    IOWYALZFEJOVHO-HDICACEKSA-N    		 CC12c3ccccc3C(c4c1cccc4)(OO2)CCC(=O)O; C
    [C]12OO[C](CCC(O)=O)(c3ccccc13)c4ccccc24
    ; C[C@@]12OO[C@@](CCC(O)=O)(c3ccccc13)c4
    ccccc24; O=C(O)CCC24OOC(c1ccccc12)(c3c4c
    ccc3)C    		 [2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE
    31566
    OX2
    CHEMBL540929
    DB03354
    ZINC000016051658    		 1 C9 H14 N2 O6 InChI=1S/C9H14N2O6/c1-3-1
    0-11-9(16-3)8-7(15)6(14)5
    (13)4(2-12)17-8/h4-8,12-1
    5H,2H2,1H3/t4-,5-,6+,7-,8
    -/m1/s1;
    HCSFWJQLIPWUFZ-JAJWTYFOSA-N    		 Cc1nnc(o1)[C@H]2[C@@H]([C@H]([C@@H]([C@H
    ](O2)CO)O)O)O; Cc1oc(nn1)[CH]2O[CH](CO)[
    CH](O)[CH](O)[CH]2O; Cc1oc(nn1)[C@@H]2O[
    C@H](CO)[C@@H](O)[C@H](O)[C@H]2O; Cc1nnc
    (o1)C2C(C(C(C(O2)CO)O)O)O; OC1C(O)C(O)C(
    OC1CO)c2nnc(o2)C    		 (1R)-1,5-anhydro-1-(5-methyl-1,3,4-oxadiazol-2-yl)-D-glucitol;
    2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1,3,4-OXADIAZOLE
    31567
    OX3
    CHEMBL253951
    DB08333
    ZINC000038624499    		 4 C14 H17 N O3 InChI=1S/C14H17NO3/c16-13
    -8-6-11(7-9-13)10-15-18-1
    4(17)12-4-2-1-3-5-12/h6-1
    0,12,16H,1-5H2/b15-10+;
    YWZBYSBZDQWXGQ-XNTDXEJSSA-N    		 Oc1ccc(cc1)\C=N\OC(=O)C2CCCCC2; Oc1ccc(c
    c1)C=NOC(=O)C2CCCCC2; O=C(O\N=C\c1ccc(O)
    cc1)C2CCCCC2; c1cc(ccc1C=NOC(=O)C2CCCCC2
    )O    		 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME
    31568
    OX4
    DB08334
    ZINC000016052313    		 3 C14 H16 F N O3 InChI=1S/C14H16FNO3/c15-1
    2-8-10(6-7-13(12)17)9-16-
    19-14(18)11-4-2-1-3-5-11/
    h6-9,11,17H,1-5H2/b16-9+;
    NPVNUGQNVVMJJP-CXUHLZMHSA-N    		 c1cc(c(cc1\C=N\OC(=O)C2CCCCC2)F)O; O=C(O
    \N=C\c1ccc(O)c(F)c1)C2CCCCC2; Oc1ccc(\C=
    N\OC(=O)C2CCCCC2)cc1F; Oc1ccc(C=NOC(=O)C
    2CCCCC2)cc1F; c1cc(c(cc1C=NOC(=O)C2CCCCC
    2)F)O    		 3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME
    31569
    OX5
    CHEMBL256315
    DB08335
    ZINC000034633620    		 4 C13 H17 N O3 InChI=1S/C13H17NO3/c1-13(
    2,3)8-12(16)17-14-9-10-4-
    6-11(15)7-5-10/h4-7,9,15H
    ,8H2,1-3H3/b14-9+;
    IRHAIEVALGHVLW-NTEUORMPSA-N    		 CC(C)(C)CC(=O)ON=Cc1ccc(cc1)O; CC(C)(C)C
    C(=O)ON=Cc1ccc(O)cc1; CC(C)(C)CC(=O)O/N=
    C/c1ccc(cc1)O; CC(C)(C)CC(=O)O/N=C/c1ccc
    (O)cc1; O=C(O\N=C\c1ccc(O)cc1)CC(C)(C)C    		 4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHYLBUTANOYL)OXIME
    31570
    OX6
    DB08336
    ZINC000053683093    		 1 C11 H19 N3 O3 InChI=1S/C11H19N3O3/c1-7(
    2)8(9-14-12-6-16-9)13-10(
    15)17-11(3,4)5/h6-8H,1-5H
    3,(H,13,15)/t8-/m1/s1;
    PARUDDGQWSBIIO-MRVPVSSYSA-N    		 CC(C)C(c1nnco1)NC(=O)OC(C)(C)C; CC(C)[CH
    ](NC(=O)OC(C)(C)C)c1ocnn1; O=C(OC(C)(C)C
    )NC(c1nnco1)C(C)C; CC(C)[C@H](c1nnco1)NC
    (=O)OC(C)(C)C; CC(C)[C@@H](NC(=O)OC(C)(C
    )C)c1ocnn1    		 TERT-BUTYL [(1R)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPYL]CARBAMATE
    31571
    OX7
    DB08337
    ZINC000053683095    		 1 C11 H19 N3 O3 InChI=1S/C11H19N3O3/c1-7(
    2)8(9-14-12-6-16-9)13-10(
    15)17-11(3,4)5/h6-8H,1-5H
    3,(H,13,15)/t8-/m0/s1;
    PARUDDGQWSBIIO-QMMMGPOBSA-N    		 CC(C)C(c1nnco1)NC(=O)OC(C)(C)C; CC(C)[CH
    ](NC(=O)OC(C)(C)C)c1ocnn1; O=C(OC(C)(C)C
    )NC(c1nnco1)C(C)C; CC(C)[C@H](NC(=O)OC(C
    )(C)C)c1ocnn1; CC(C)[C@@H](c1nnco1)NC(=O
    )OC(C)(C)C    		 TERT-BUTYL [(1S)-2-METHYL-1-(1,3,4-OXADIAZOL-2-YL)PROPYL]CARBAMATE
    31572
    OX8
    ZINC000005133869    		 3 C18 H32 N4 O6 InChI=1S/C18H32N4O6/c23-1
    5-7-10-18(26)22(28)14-6-2
    -4-12-20-16(24)8-9-17(25)
    21(27)13-5-1-3-11-19-15/h
    27-28H,1-14H2,(H,19,23)(H
    ,20,24);
    GTADQMQBQBOJIO-UHFFFAOYSA-N    		 ON1CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1
    =O; C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O
    )N(CC1)O)O    		 1,12-bis(oxidanyl)-1,6,12,17-tetrazacyclodocosane-2,5,13,16-tetrone
    31573
    OX9
    CHEMBL287542
    ZINC000004181896    		 2 C19 H11 Cl2 I2 N O3 InChI=1S/C19H11Cl2I2NO3/c
    20-10-1-4-13(5-2-10)27-17
    -6-3-12(9-15(17)21)24-19(
    26)14-7-11(22)8-16(23)18(
    14)25/h1-9,25H,(H,24,26);
    NEMNPWINWMHUMR-UHFFFAOYSA-N    		 c1cc(ccc1Oc2ccc(cc2Cl)NC(=O)c3cc(cc(c3O)
    I)I)Cl; Oc1c(I)cc(I)cc1C(=O)Nc2ccc(Oc3cc
    c(Cl)cc3)c(Cl)c2    		 ~{N}-[3-chloranyl-4-(4-chloranylphenoxy)phenyl]-3,5-bis(iodanyl)-2-oxidanyl-benzamide;
    rafoxanide
    31574
    OXA    		 0 C2 H5 O InChI=1/C2H6O/c1-2-3/h3H,
    2H2,1H3;
    LFQSCWFLJHTTHZ-UHFFFAOYAB    		 OCC; CC[O] OXYDIMETHYLENE GROUP
    31575
    OXB
    ZINC000107064426    		 1 C16 H26 N2 O3 S InChI=1S/C16H26N2O3S/c1-1
    2-5-6-13(2)15(9-12)16-10-
    18(14(3)11-21-16)7-4-8-22
    (17,19)20/h5-6,9,14,16H,4
    ,7-8,10-11H2,1-3H3,(H2,17
    ,19,20)/t14-,16-/m0/s1;
    RPZOSPHGNMRGDR-HOCLYGCPSA-N    		 Cc1ccc(c(c1)C2CN(C(CO2)C)CCCS(=O)(=O)N)C
    ; Cc1ccc(c(c1)[C@@H]2CN([C@H](CO2)C)CCCS
    (=O)(=O)N)C; C[C@H]1CO[C@@H](CN1CCC[S](N
    )(=O)=O)c2cc(C)ccc2C; C[CH]1CO[CH](CN1CC
    C[S](N)(=O)=O)c2cc(C)ccc2C    		 3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide
    31576
    OXC
    ZINC000001572549    		 3 C4 H5 N3 O4 InChI=1S/C4H5N3O4/c8-2(9)
    1-5-3(10)7-4(11)6-1/h1H,(
    H,8,9)(H3,5,6,7,10,11);
    IRFZLMWJJPULRF-UHFFFAOYSA-N    		 C1(NC(=O)NC(=O)N1)C(=O)O; OC(=O)C1NC(=O)
    NC(=O)N1; O=C1NC(C(=O)O)NC(=O)N1    		 OXONIC ACID
    31577
    OXD
    CHEMBL146755
    DB03902
    ZINC000006021239    		 51 C2 H2 O4 InChI=1S/C2H2O4/c3-1(4)2(
    5)6/h(H,3,4)(H,5,6);
    MUBZPKHOEPUJKR-UHFFFAOYSA-N    		 OC(=O)C(O)=O; O=C(O)C(=O)O; C(=O)(C(=O)O
    )O    		 OXALIC ACID
    31578
    OXE
    CHEMBL45005
    ZINC000000968282    		 7 C8 H10 InChI=1S/C8H10/c1-7-5-3-4
    -6-8(7)2/h3-6H,1-2H3;
    CTQNGGLPUBDAKN-UHFFFAOYSA-N    		 Cc1ccccc1C; c1cccc(c1C)C ORTHO-XYLENE
    31579
    OXF    		 1 C21 H28 N2 O3 InChI=1S/C21H28N2O3/c24-1
    4-16-25-15-13-22-9-11-23(
    12-10-22)18-19-5-4-8-21(1
    7-19)26-20-6-2-1-3-7-20/h
    1-8,17,24H,9-16,18H2;
    SHDFUNGIHDOLQM-UHFFFAOYSA-N    		 OCCOCCN1CCN(CC1)Cc2cccc(Oc3ccccc3)c2; c1
    ccc(cc1)Oc2cccc(c2)CN3CCN(CC3)CCOCCO    		 2-[2-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethoxy]ethanol;
    ZK-756326
    31580
    OXG    		 9 C5 H3 N5 O2 InChI=1S/C5H3N5O2/c6-4-8-
    2-1(3(11)10-4)7-5(12)9-2/
    h(H3,6,8,9,10,11,12);
    UBKVUFQGVWHZIR-UHFFFAOYSA-N    		 NC1=NC2=NC(=O)N=C2C(=O)N1; O=C1C2=NC(=O)
    N=C2N=C(N1)N; C12=NC(=O)N=C1N=C(NC2=O)N    		 8-OXOGUANINE
    31581
    OXI
    CHEMBL416755
    DB13627
    ZINC000000001875    		 0 C13 H11 N O5 InChI=1S/C13H11NO5/c1-2-1
    4-5-8(13(16)17)12(15)7-3-
    10-11(4-9(7)14)19-6-18-10
    /h3-5H,2,6H2,1H3,(H,16,17
    );
    KYGZCKSPAKDVKC-UHFFFAOYSA-N    		 CCN1C=C(C(=O)c2c1cc3c(c2)OCO3)C(=O)O; O=
    C1c3c(N(C=C1C(=O)O)CC)cc2OCOc2c3; CCN1C=
    C(C(O)=O)C(=O)c2cc3OCOc3cc12    		 OXOLINIC ACID
    31582
    OXJ
    ZINC000083418805    		 0 C10 H9 F6 N InChI=1S/C10H9F6N/c1-17-5
    -6-2-7(9(11,12)13)4-8(3-6
    )10(14,15)16/h2-4,17H,5H2
    ,1H3;
    ADTNSTHKMIPKIJ-UHFFFAOYSA-N    		 CNCc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
    31583
    OXK
    ZINC000008551141    		 4 C23 H36 N7 O19 P3 S InChI=1S/C23H36N7O19P3S/c
    1-23(2,16(33)19(34)26-4-3
    -12(31)25-5-6-53-22(37)21
    (35)36)8-46-52(43,44)49-5
    1(41,42)45-7-11-15(48-50(
    38,39)40)14(32)20(47-11)3
    0-10-29-13-17(24)27-9-28-
    18(13)30/h9-11,14-16,20,3
    2-33H,3-8H2,1-2H3,(H,25,3
    1)(H,26,34)(H,35,36)(H,41
    ,42)(H,43,44)(H2,24,27,28
    )(H2,38,39,40)/t11-,14-,1
    5-,16+,20-/m1/s1;
    QVXMZFTWJVBUHP-IBOSZNHHSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C(O)=O;
    CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]
    1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cn
    c3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC
    (=O)C(O)=O; CC(C)(COP(=O)(O)OP(=O)(O)OCC
    1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(
    C(=O)NCCC(=O)NCCSC(=O)C(=O)O)O; O=C(O)C(
    =O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O
    )OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3
    OP(=O)(O)O; CC(C)(CO[P@](=O)(O)O[P@@](=O
    )(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc
    3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=
    O)NCCSC(=O)C(=O)O)O    		 OXALYL-COENZYME A
    31584
    OXL    		 663 C2 O4 InChI=1S/C2H2O4/c3-1(4)2(
    5)6/h(H,3,4)(H,5,6)/p-2;
    MUBZPKHOEPUJKR-UHFFFAOYSA-L    		 [O-]C(=O)C([O-])=O; C(=O)(C(=O)[O-])[O-] OXALATE ION
    31585
    OXM
    CHEMBL15976
    DB03940
    ZINC000004658565    		 0 C2 H3 N O3 InChI=1S/C2H3NO3/c3-1(4)2
    (5)6/h(H2,3,4)(H,5,6);
    SOWBFZRMHSNYGE-UHFFFAOYSA-N    		 C(=O)(C(=O)O)N; O=C(N)C(=O)O; NC(=O)C(O)
    =O    		 OXAMIC ACID
    31586
    OXN
    CHEMBL1235043
    ZINC000058633062    		 13 C34 H62 O11 InChI=1S/C34H62O11/c1-33(
    2,3)30-34(4,5)31-6-8-32(9
    -7-31)45-29-28-44-27-26-4
    3-25-24-42-23-22-41-21-20
    -40-19-18-39-17-16-38-15-
    14-37-13-12-36-11-10-35/h
    6-9,35H,10-30H2,1-5H3;
    IVKNZCBNXPYYKL-UHFFFAOYSA-N    		 O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCC
    OCCOCCOCCOCCOCCOCCO; CC(C)(C)CC(C)(C)c1c
    cc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO;
    CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCC
    OCCOCCOCCOCCO)cc1    		 OXTOXYNOL-10;
    ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXYPOLY(OXY-1,2-ETHANEDIYL);
    TRITON X-100
    31587
    OXO    		 0 O InChI=1/H2O/h1H2;
    XLYOFNOQVPJJNP-UHFFFAOYAF    		 O; [O] OXO GROUP
    31588
    OXP
    DB02005    		 7 C5 H6 O3 InChI=1S/C5H6O3/c1-2-3-4(
    6)5(7)8/h2-3H,1H3,(H,7,8)
    /b3-2-;
    IWARWSDDJHGZOW-IHWYPQMZSA-N    		 C\C=C/C(=O)C(O)=O; CC=CC(=O)C(O)=O; O=C(
    \C=C/C)C(=O)O; C\C=C/C(=O)C(=O)O; CC=CC(
    =O)C(=O)O    		 2-OXO-3-PENTENOIC ACID
    31589
    OXQ
    CHEMBL1235045
    DB02401
    ZINC000006523895    		 11 C3 H2 N2 O4 InChI=1S/C3H2N2O4/c6-2-1(
    3(7)8)4-9-5-2/h(H,5,6)(H,
    7,8);
    IBRWUZLLHSXPKL-UHFFFAOYSA-N    		 c1(c(non1)O)C(=O)O; OC(=O)c1nonc1O; O=C(
    O)c1nonc1O    		 4-HYDROXY-1,2,5-OXADIAZOLE-3-CARBOXYLIC ACID
    31590
    OXR
    DB02699
    ZINC000012502479    		 2 C20 H28 O2 InChI=1S/C20H28O2/c1-15(7
    -6-8-16(2)12-14-21)9-10-1
    8-17(3)19(22)11-13-20(18,
    4)5/h6-10,12,21H,11,13-14
    H2,1-5H3/b8-6+,10-9+,15-7
    +,16-12+;
    PLIUCYCUYQIBDZ-RMWYGNQTSA-N    		 CC1=C(C(CCC1=O)(C)C)\C=C\C(=C\C=C\C(=C\C
    O)\C)\C; CC(=CCO)C=CC=C(C)C=CC1=C(C)C(=O
    )CCC1(C)C; CC(=C\CO)/C=C/C=C(C)/C=C/C1=C
    (C)C(=O)CCC1(C)C; CC1=C(C(CCC1=O)(C)C)C=
    CC(=CC=CC(=CCO)C)C; O=C1C(=C(\C=C\C(=C\C
    =C\C(=C\CO)C)C)C(C)(C)CC1)C    		 4-OXORETINOL
    31591
    OXS
    DB02190
    ZINC000001530145    		 1 C6 H6 O7 InChI=1S/C6H6O7/c7-3(8)1-
    2(5(10)11)4(9)6(12)13/h2H
    ,1H2,(H,7,8)(H,10,11)(H,1
    2,13)/t2-/m0/s1;
    UFSCUAXLTRFIDC-REOHCLBHSA-N    		 O=C(O)CC(C(=O)C(=O)O)C(=O)O; C(C(C(=O)C(
    =O)O)C(=O)O)C(=O)O; OC(=O)C[C@H](C(O)=O)
    C(=O)C(O)=O; C([C@@H](C(=O)C(=O)O)C(=O)O
    )C(=O)O; OC(=O)C[CH](C(O)=O)C(=O)C(O)=O    		 2-OXALOSUCCINIC ACID
    31592
    OXT    		 5 C34 H55 N11 O24 P5 S2 InChI=1S/C34H54N11O24P5S2
    /c1-17-21(6-9-63-72(57,58
    )68-71(54,55)56)76-32(44(
    17)12-19-11-39-18(2)43-27
    (19)35)33(50)75-10-8-37-2
    2(46)5-7-38-30(49)26(48)3
    4(3,4)14-65-74(61,62)69-7
    3(59,60)64-13-20-25(67-70
    (51,52)53)24(47)31(66-20)
    45-16-42-23-28(36)40-15-4
    1-29(23)45/h11,15-16,20,2
    4-26,31,33,47-48,50H,5-10
    ,12-14H2,1-4H3,(H12-,35,3
    6,37,38,39,40,41,43,46,49
    ,51,52,53,54,55,56,57,58,
    59,60,61,62)/p+1/t20-,24-
    ,25-,26+,31-,33-/m1/s1;
    YQBMKRANULMYDX-JUQVGMLLSA-O    		 Cc1ncc(C[n+]2c(C)c(CCO[P@](O)(=O)O[P](O)
    (O)=O)sc2[C@H](O)SCCNC(=O)CCNC(=O)[C@H](
    O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C
    @H]3O[C@H]([C@H](O)[C@@H]3O[P](O)(O)=O)n
    4cnc5c(N)ncnc45)c(N)n1; Cc1c(sc([n+]1Cc2
    cnc(nc2N)C)[C@H](O)SCCNC(=O)CCNC(=O)[C@@
    H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@
    @H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N
    )O)OP(=O)(O)O)O)CCO[P@@](=O)(O)OP(=O)(O)
    O; Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(O)SCCNC(
    =O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)O
    CC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)
    O)CCOP(=O)(O)OP(=O)(O)O; O=P(O)(O)OC1C(O
    )C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(
    =O)NCCC(=O)NCCSC(O)c2sc(c([n+]2Cc3cnc(nc
    3N)C)C)CCOP(=O)(O)OP(=O)(O)O)n4c5ncnc(N)
    c5nc4; Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O
    [P](O)(O)=O)sc2[CH](O)SCCNC(=O)CCNC(=O)[
    CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C
    H]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5
    c(N)ncnc45)c(N)n1    		 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1R,11R,15S,17R)-19-[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]-1,11,15,17-TETRAHYDROXY-12,12-DIMETHYL-15,17-DIOXIDO-6,10-DIOXO-14,16,18-TRIOXA-2-THIA-5,9-DIAZA-15,17-DIPHOSPHANONADEC-1-YL}-5-(2-{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-IUM
    31593
    OXU
    CHEMBL1697693
    ZINC000059066260    		 2 C2 H6 Br N InChI=1S/C2H6BrN/c3-1-2-4
    /h1-2,4H2;
    IZQAUUVBKYXMET-UHFFFAOYSA-N    		 NCCBr; C(CBr)N 2-bromanylethanamine
    31594
    OXV    		 0 C33 H44 N4 O5 S InChI=1S/C33H44N4O5S/c1-3
    -4-13-31(38)34-15-18-40-2
    0-22-42-23-21-41-19-16-35
    -32(39)25-37-29-11-7-8-12
    -30(29)43-33(37)24-26-14-
    17-36(2)28-10-6-5-9-27(26
    )28/h5-12,14,17H,3-4,13,1
    5-16,18-25H2,1-2H3,(H,34,
    38)(H,35,39);
    HYWIHCYNOZASJE-UHFFFAOYSA-N    		 CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n]1c(Cc2cc[
    n](C)c3ccccc23)sc4ccccc14; CCCCC(=O)NCCO
    CCOCCOCCNC(=O)C[N]1=C(Sc2c1cccc2)CC3=CC=
    [N](c4c3cccc4)C    		 ~{N}-[2-[2-[2-[2-[2-[2-[(1-methylquinolin-4-yl)methyl]-1,3-benzothiazol-3-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
    31595
    OXW
    CHEMBL4757911    		 4 C20 H19 F N10 InChI=1S/C20H19FN10/c1-29
    -6-4-16(5-7-29)30-12-15(1
    0-24-30)25-20-23-11-17-19
    (26-20)31(28-27-17)18-3-2
    -14(21)8-13(18)9-22/h2-3,
    8,10-12,16H,4-7H2,1H3,(H,
    23,25,26);
    AWEOBSGKFWBFJW-UHFFFAOYSA-N    		 CN1CCC(CC1)n2cc(cn2)Nc3ncc4c(n3)n(nn4)c5
    ccc(cc5C#N)F; CN1CCC(CC1)n2cc(Nc3ncc4nnn
    (c5ccc(F)cc5C#N)c4n3)cn2    		 5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile
    31596
    OXX    		 0 C6 H6 N O7 InChI=1S/C6H7NO7/c7-2(4(9
    )10)1-3(8)14-6(13)5(11)12
    /h2H,1,7H2,(H,9,10)(H,11,
    12)/p-1/t2-/m0/s1;
    KIMLIGRTULKOOV-REOHCLBHSA-M    		 N[CH](CC(=O)OC(=O)C([O-])=O)C(O)=O; C([C
    @@H](C(=O)O)N)C(=O)OC(=O)C(=O)[O-]; N[C@
    @H](CC(=O)OC(=O)C([O-])=O)C(O)=O; C(C(C(
    =O)O)N)C(=O)OC(=O)C(=O)[O-]; O=C(OC(=O)C
    C(N)C(=O)O)C([O-])=O    		 OXALYL-ASPARTYL ANHYDRIDE
    31597
    OXY
    CHEMBL1234886
    DB09140    		 928 O2 InChI=1S/O2/c1-2;
    MYMOFIZGZYHOMD-UHFFFAOYSA-N    		 O=O OXYGEN MOLECULE
    31598
    OXZ
    CHEMBL1213467
    DB03862    		 6 C5 H11 N O4 InChI=1S/C5H11NO4/c7-2-4-
    5(9)3(8)1-6-10-4/h3-9H,1-
    2H2/t3-,4-,5+/m1/s1;
    KHVCOYGKHDJPBZ-WDCZJNDASA-N    		 OC1C(ONCC1O)CO; OC[C@H]1ONC[C@@H](O)[C@@
    H]1O; C1C(C(C(ON1)CO)O)O; OC[CH]1ONC[CH]
    (O)[CH]1O; C1[C@H]([C@@H]([C@H](ON1)CO)O
    )O    		 TETRAHYDROOXAZINE
    31599
    OY0
    CHEMBL2430111
    ZINC000049047292    		 1 C15 H24 N2 O3 S InChI=1S/C15H24N2O3S/c1-5
    -6-13(15(2,3)4)14(18)17-1
    1-7-9-12(10-8-11)21(16,19
    )20/h7-10,13H,5-6H2,1-4H3
    ,(H,17,18)(H2,16,19,20)/t
    13-/m1/s1;
    WYSWMHFXVFMYFI-CYBMUJFWSA-N    		 CCC[CH](C(=O)Nc1ccc(cc1)[S](N)(=O)=O)C(C
    )(C)C; CCC[C@H](C(=O)Nc1ccc(cc1)[S](N)(=
    O)=O)C(C)(C)C; CCC[C@H](C(=O)Nc1ccc(cc1)
    S(=O)(=O)N)C(C)(C)C; CCCC(C(=O)Nc1ccc(cc
    1)S(=O)(=O)N)C(C)(C)C; O=S(=O)(N)c1ccc(N
    C(=O)C(CCC)C(C)(C)C)cc1    		 (2S)-2-tert-butyl-N-(4-sulfamoylphenyl)pentanamide
    31600
    OY2    		 1 C15 H20 N2 O3 InChI=1S/C15H20N2O3/c1-4-
    14(18)17-9-8-16(5-2)13-10
    -11(15(19)20-3)6-7-12(13)
    17/h6-7,10H,4-5,8-9H2,1-3
    H3;
    QDHABPUVVIONNJ-UHFFFAOYSA-N    		 CCC(=O)N1CCN(c2c1ccc(c2)C(=O)OC)CC; CCN1
    CCN(C(=O)CC)c2ccc(cc12)C(=O)OC    		 methyl 4-ethyl-1-propanoyl-2,3-dihydroquinoxaline-6-carboxylate
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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