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

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    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    13201
    A1APN    		 2 C22 H16 Br N O4 InChI=1S/C22H16BrNO4/c23-
    17-9-5-4-8-15(17)22(26)24
    -18-13-20-19(27-10-11-28-
    20)12-16(18)21(25)14-6-2-
    1-3-7-14/h1-9,12-13H,10-1
    1H2,(H,24,26);
    CDFCUHNJNPTGMX-UHFFFAOYSA-N    		 Brc1ccccc1C(=O)Nc2cc3OCCOc3cc2C(=O)c4ccc
    cc4; c1ccc(cc1)C(=O)c2cc3c(cc2NC(=O)c4cc
    ccc4Br)OCCO3; Brc1ccccc1C(=O)Nc1cc2OCCOc
    2cc1C(=O)c1ccccc1    		 N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-bromobenzamide
    13202
    A1APO
    CHEMBL5797649    		 2 C20 H17 N5 O InChI=1S/C20H17N5O/c1-11-
    2-3-23-9-16(11)12-4-13-7-
    19(24-10-17(13)18(22)6-12
    )25-20(26)15-5-14(15)8-21
    /h2-4,6-7,9-10,14-15H,5,2
    2H2,1H3,(H,24,25,26)/t14-
    ,15+/m1/s1;
    DKSAUTCUJKILFS-CABCVRRESA-N    		 Cc1ccncc1c2cc(N)c3cnc(NC(=O)[CH]4C[CH]4C
    #N)cc3c2; Cc1ccncc1c2cc(N)c3cnc(NC(=O)[C
    @H]4C[C@@H]4C#N)cc3c2; Cc1ccncc1c2cc3cc(
    ncc3c(c2)N)NC(=O)C4CC4C#N; N#CC1CC1C(=O)
    Nc1cc2cc(cc(N)c2cn1)c1cnccc1C; Cc1ccncc1
    c2cc3cc(ncc3c(c2)N)NC(=O)[C@H]4C[C@@H]4C
    #N    		 (1S,2S)-N-[(6P)-8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
    13203
    A1APP
    CHEMBL1644
    DB01140    		 1 C16 H17 N3 O5 S InChI=1S/C16H17N3O5S/c1-7
    -6-25-15-11(14(22)19(15)1
    2(7)16(23)24)18-13(21)10(
    17)8-2-4-9(20)5-3-8/h2-5,
    10-11,15,20H,6,17H2,1H3,(
    H,18,21)(H,23,24)/t10-,11
    -,15-/m1/s1;
    BOEGTKLJZSQCCD-UEKVPHQBSA-N    		 CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](
    c3ccc(cc3)O)N)SC1)C(=O)O; CC=1CSC2C(NC(=
    O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(=O)O; CC1=
    C(N2C(C(C2=O)NC(=O)C(c3ccc(cc3)O)N)SC1)C
    (=O)O; CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@
    H](N)c3ccc(O)cc3)C2=O)C(O)=O; CC1=C(N2[C
    H](SC1)[CH](NC(=O)[CH](N)c3ccc(O)cc3)C2=
    O)C(O)=O    		 Cefadroxil;
    (1S,2R,3R,6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
    13204
    A1APQ    		 1 C23 H23 N5 O4 InChI=1S/C23H23N5O4/c1-25
    -21(30)18-17(19(24)29)26-
    20-16-9-12(5-6-23(32)7-8-
    27(2)22(23)31)3-4-15(16)1
    3-10-14(11-13)28(18)20/h3
    -4,9,13-14,32H,7-8,10-11H
    2,1-2H3,(H2,24,29)(H,25,3
    0)/t13-,14+,23-/m0/s1;
    CAWYRWKRCFJCIM-UDFDBXRZSA-N    		 CNC(=O)c1c(nc-2n1C3CC(C3)c4c2cc(cc4)C#C[
    C@@]5(CCN(C5=O)C)O)C(=O)N; CNC(=O)c1c(nc
    -2n1C3CC(C3)c4c2cc(cc4)C#CC5(CCN(C5=O)C)
    O)C(=O)N; CNC(=O)c1n2C3CC(C3)c4ccc(cc4c2
    nc1C(N)=O)C#C[C]5(O)CCN(C)C5=O; OC1(C#Cc
    2ccc3C4CC(C4)n4c(C(=O)NC)c(nc4c3c2)C(N)=
    O)CCN(C)C1=O; CNC(=O)c1n2C3CC(C3)c4ccc(c
    c4c2nc1C(N)=O)C#C[C@]5(O)CCN(C)C5=O    		 (4S,5R,7R,11aP)-10-{[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl}-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
    13205
    A1APR
    CHEMBL5876217    		 1 C23 H23 F N8 O InChI=1S/C23H23FN8O/c1-12
    -16(8-27-10-18(12)25)15-5
    -13-6-19(28-9-17(13)23(26
    )22(15)24)29-20-7-14-3-4-
    31(2)21(33)11-32(14)30-20
    /h5-10H,3-4,11,25-26H2,1-
    2H3,(H,28,29,30);
    HNDWYDROIWJNET-UHFFFAOYSA-N    		 Cc1c(cncc1N)c2cc3cc(ncc3c(c2F)N)Nc4cc5n(
    n4)CC(=O)N(CC5)C; CN1CCc2cc(Nc3cc4cc(c(F
    )c(N)c4cn3)c5cncc(N)c5C)nn2CC1=O; Cc1c(N
    )cncc1c1cc2cc(ncc2c(N)c1F)Nc1cc2CCN(C)C(
    =O)Cn2n1    		 (9S)-2-{[(6P)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
    13206
    A1APS    		 2 C17 H14 N2 O3 S InChI=1S/C17H14N2O3S/c20-
    15(18-9-16(21)22)8-14-10-
    23-17(19-14)13-6-5-11-3-1
    -2-4-12(11)7-13/h1-7,10H,
    8-9H2,(H,18,20)(H,21,22);
    VQPWBMLXWGTCAU-UHFFFAOYSA-N    		 O=C(O)CNC(=O)Cc1csc(n1)c1ccc2ccccc2c1; O
    C(=O)CNC(=O)Cc1csc(n1)c2ccc3ccccc3c2; c1
    ccc2cc(ccc2c1)c3nc(cs3)CC(=O)NCC(=O)O    		 N-{[2-(naphthalen-2-yl)-1,3-thiazol-4-yl]acetyl}glycine;
    SJ46411
    13207
    A1APT    		 2 C20 H20 N2 O5 S InChI=1S/C20H20N2O5S/c1-2
    6-7-8-27-17-4-2-3-13-5-6-
    14(9-16(13)17)20-22-15(12
    -28-20)10-18(23)21-11-19(
    24)25/h2-6,9,12H,7-8,10-1
    1H2,1H3,(H,21,23)(H,24,25
    );
    XOTNABKQGYEPBQ-UHFFFAOYSA-N    		 COCCOc1cccc2c1cc(cc2)c3nc(cs3)CC(=O)NCC(
    =O)O; COCCOc1cccc2ccc(cc12)c3scc(CC(=O)N
    CC(O)=O)n3; O=C(O)CNC(=O)Cc1csc(n1)c1ccc
    2cccc(OCCOC)c2c1    		 N-({2-[8-(2-methoxyethoxy)naphthalen-2-yl]-1,3-thiazol-4-yl}acetyl)glycine;
    SJ46418
    13208
    A1APU    		 1 C36 H35 N3 O4 S InChI=1S/C36H35N3O4S/c1-2
    4-13-14-26(18-32(24)42-3)
    17-31(36(41)37-2)39-34(40
    )23-44-33-16-15-27-11-7-8
    -12-30(27)35(33)28-19-29(
    21-38-20-28)43-22-25-9-5-
    4-6-10-25/h4-16,18-21,31H
    ,17,22-23H2,1-3H3,(H,37,4
    1)(H,39,40)/t31-/m0/s1;
    IBQRWMDLUKSOJL-HKBQPEDESA-N    		 Cc1ccc(cc1OC)C[C@@H](C(=O)NC)NC(=O)CSc2c
    cc3ccccc3c2c4cc(cnc4)OCc5ccccc5; Cc1ccc(
    cc1OC)CC(C(=O)NC)NC(=O)CSc2ccc3ccccc3c2c
    4cc(cnc4)OCc5ccccc5; CNC(=O)[C@H](Cc1ccc
    (C)c(OC)c1)NC(=O)CSc2ccc3ccccc3c2c4cncc(
    OCc5ccccc5)c4; CNC(=O)[CH](Cc1ccc(C)c(OC
    )c1)NC(=O)CSc2ccc3ccccc3c2c4cncc(OCc5ccc
    cc5)c4; CNC(=O)C(Cc1ccc(C)c(OC)c1)NC(=O)
    CSc1ccc2ccccc2c1c1cncc(OCc2ccccc2)c1    		 Nalpha-[({(1M)-1-[5-(benzyloxy)pyridin-3-yl]naphthalen-2-yl}sulfanyl)acetyl]-3-methoxy-N,4-dimethyl-L-phenylalaninamide
    13209
    A1APV
    CHEMBL80
    DB01183    		 6 C19 H21 N O4 InChI=1S/C19H21NO4/c1-2-8
    -20-9-7-18-15-11-3-4-12(2
    1)16(15)24-17(18)13(22)5-
    6-19(18,23)14(20)10-11/h2
    -4,14,17,21,23H,1,5-10H2/
    t14-,17+,18+,19-/m1/s1;
    UZHSEJADLWPNLE-GRGSLBFTSA-N    		 O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c
    54; C=CCN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1
    C5)O)O; Oc1ccc2C[CH]3N(CC[C]45[CH](Oc1c2
    4)C(=O)CC[C]35O)CC=C; Oc1ccc2C[C@H]3N(CC
    [C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=
    C; C=CCN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)C
    C[C@]3([C@H]1C5)O)O    		 Naloxone;
    3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one
    13210
    A1APX
    CHEMBL273753    		 0 C13 H10 N2 O2 InChI=1S/C13H10N2O2/c16-1
    3(17)10-6-8-12(9-7-10)15-
    14-11-4-2-1-3-5-11/h1-9H,
    (H,16,17)/b15-14+;
    CSPTZWQFHBVOLO-CCEZHUSRSA-N    		 O=C(O)c1ccc(/N=N/c2ccccc2)cc1; c1ccc(cc1
    )N=Nc2ccc(cc2)C(=O)O; OC(=O)c1ccc(cc1)N=
    Nc2ccccc2; c1ccc(cc1)/N=N/c2ccc(cc2)C(=O
    )O    		 4-[(E)-phenyldiazenyl]benzoic acid
    13211
    A1APZ    		 1 C23 H22 Cl F3 N4 O3 S InChI=1S/C23H22ClF3N4O3S/
    c1-35(33,34)29-13-22(14-2
    9)16-5-2-3-6-18(16)31(21(
    22)32)12-20-28-17-11-15(2
    4)7-8-19(17)30(20)10-4-9-
    23(25,26)27/h2-3,5-8,11H,
    4,9-10,12-14H2,1H3;
    FGAFKLPJKPDQGL-UHFFFAOYSA-N    		 C[S](=O)(=O)N1CC2(C1)C(=O)N(Cc3nc4cc(Cl)
    ccc4n3CCCC(F)(F)F)c5ccccc25; CS(=O)(=O)N
    1CC2(C1)c3ccccc3N(C2=O)Cc4nc5cc(ccc5n4CC
    CC(F)(F)F)Cl; FC(F)(F)CCCn1c2ccc(Cl)cc2n
    c1CN1c2ccccc2C2(CN(C2)S(C)(=O)=O)C1=O    		 1'-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-1,3-benzimidazol-2-yl]methyl}-1-(methanesulfonyl)spiro[azetidine-3,3'-indol]-2'(1'H)-one
    13212
    A1AQ0    		 2 C22 H18 F3 N3 O4 InChI=1S/C22H18F3N3O4/c1-
    28-11-10-26-20(28)19(30)1
    4-4-8-16(9-5-14)27-18(29)
    12-17(21(31)32)13-2-6-15(
    7-3-13)22(23,24)25/h2-11,
    17H,12H2,1H3,(H,27,29)(H,
    31,32)/t17-/m0/s1;
    CKZMQSBTVXPZGS-KRWDZBQOSA-N    		 Cn1ccnc1C(=O)c2ccc(NC(=O)C[C@H](C(O)=O)c
    3ccc(cc3)C(F)(F)F)cc2; Cn1ccnc1C(=O)c2cc
    c(cc2)NC(=O)CC(c3ccc(cc3)C(F)(F)F)C(=O)O
    ; O=C(c1ccc(NC(=O)CC(c2ccc(cc2)C(F)(F)F)
    C(=O)O)cc1)c1nccn1C; Cn1ccnc1C(=O)c2ccc(
    cc2)NC(=O)C[C@@H](c3ccc(cc3)C(F)(F)F)C(=
    O)O; Cn1ccnc1C(=O)c2ccc(NC(=O)C[CH](C(O)
    =O)c3ccc(cc3)C(F)(F)F)cc2    		 (2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
    13213
    A1AQ1
    CHEMBL5543051    		 2 C21 H22 Cl N7 S InChI=1S/C21H22ClN7S/c22-
    17-15(5-8-25-19(17)24)30-
    16-12-26-20(28-27-16)29-9
    -6-21(7-10-29)11-13-3-1-2
    -4-14(13)18(21)23/h1-5,8,
    12,18H,6-7,9-11,23H2,(H2,
    24,25)/t18-/m1/s1;
    HZCJDRDHKWNUGN-GOSISDBHSA-N    		 c1ccc2c(c1)CC3(C2N)CCN(CC3)c4ncc(nn4)Sc5
    ccnc(c5Cl)N; N[CH]1c2ccccc2CC13CCN(CC3)c
    4ncc(Sc5ccnc(N)c5Cl)nn4; c1ccc2c(c1)CC3(
    [C@@H]2N)CCN(CC3)c4ncc(nn4)Sc5ccnc(c5Cl)
    N; N[C@@H]1c2ccccc2CC13CCN(CC3)c4ncc(Sc5
    ccnc(N)c5Cl)nn4; Nc1nccc(Sc2cnc(nn2)N2CC
    C3(Cc4ccccc4C3N)CC2)c1Cl    		 (1S)-1'-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]-1,2,4-triazin-3-yl}-1,3-dihydrospiro[indene-2,4'-piperidin]-1-amine;
    PF-07284892
    13214
    A1AQ2    		 1 C24 H32 N2 O2 InChI=1S/C24H32N2O2/c1-2-
    24(28)26(18-21-9-6-10-22(
    17-21)19-27)23-12-15-25(1
    6-13-23)14-11-20-7-4-3-5-
    8-20/h3-10,17,23,27H,2,11
    -16,18-19H2,1H3;
    BOKVRDQXYXXJGL-UHFFFAOYSA-N    		 CCC(=O)N(Cc1cccc(c1)CO)C2CCN(CC2)CCc3ccc
    cc3; CCC(=O)N(Cc1cccc(CO)c1)C2CCN(CC2)CC
    c3ccccc3; CCC(=O)N(Cc1cccc(CO)c1)C1CCN(C
    Cc2ccccc2)CC1    		 N-{[3-(hydroxymethyl)phenyl]methyl}-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
    13215
    A1AQ3    		 1 C24 H35 N3 O6 InChI=1S/C24H35N3O6/c1-24
    (2,3)33-19-12-20(22(30)26
    -18(14-28)11-17-9-10-25-2
    1(17)29)27(13-19)23(31)32
    -15-16-7-5-4-6-8-16/h4-8,
    17-20,28H,9-15H2,1-3H3,(H
    ,25,29)(H,26,30)/t17-,18+
    ,19?,20-/m0/s1;
    AZFXZMWDOMBITR-XNMUZJSGSA-N    		 O=C1NCCC1CC(CO)NC(=O)C1CC(CN1C(=O)OCc1cc
    ccc1)OC(C)(C)C; CC(C)(C)OC1CC(N(C1)C(=O)
    OCc2ccccc2)C(=O)NC(CC3CCNC3=O)CO; CC(C)(
    C)O[CH]1C[CH](N(C1)C(=O)OCc2ccccc2)C(=O)
    N[CH](CO)C[CH]3CCNC3=O; CC(C)(C)O[C@@H]1
    C[C@H](N(C1)C(=O)OCc2ccccc2)C(=O)N[C@@H]
    (C[C@@H]3CCNC3=O)CO; CC(C)(C)O[C@@H]1C[C
    @H](N(C1)C(=O)OCc2ccccc2)C(=O)N[C@H](CO)
    C[C@@H]3CCNC3=O    		 benzyl (2S,4S)-4-tert-butoxy-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)pyrrolidine-1-carboxylate
    13216
    A1AQ4    		 0 C15 H15 N O2 InChI=1S/C15H15NO2/c16-14
    (15(17)18)10-11-6-8-13(9-
    7-11)12-4-2-1-3-5-12/h1-9
    ,14H,10,16H2,(H,17,18)/t1
    4-/m1/s1;
    JCZLABDVDPYLRZ-CQSZACIVSA-N    		 N[C@H](Cc1ccc(cc1)c2ccccc2)C(O)=O; c1ccc
    (cc1)c2ccc(cc2)CC(C(=O)O)N; N[CH](Cc1ccc
    (cc1)c2ccccc2)C(O)=O; NC(Cc1ccc(cc1)c1cc
    ccc1)C(=O)O; c1ccc(cc1)c2ccc(cc2)C[C@H](
    C(=O)O)N    		 4-phenyl-D-phenylalanine
    13217
    A1AQ5    		 1 C32 H28 N4 O4 InChI=1S/C32H28N4O4/c1-18
    -27(33-20(3)28(18)36-32(4
    0)29(37)22-12-8-5-9-13-22
    )17-25-24-16-23(14-15-26(
    24)35-31(25)39)30(38)34-1
    9(2)21-10-6-4-7-11-21/h4-
    14,16-17,19,33H,15H2,1-3H
    3,(H,34,38)(H,36,40)/b25-
    17-/t19-/m1/s1;
    LYBBCQSHMUMOJF-DWGAWOTKSA-N    		 Cc1c([nH]c(c1NC(=O)C(=O)c2ccccc2)C)/C=C\
    3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5cccc
    c5; O=C(Nc1c(C)c(\C=C2\C3=CC(=CCC3=NC2=O
    )C(=O)NC(C)c2ccccc2)[NH]c1C)C(=O)c1ccccc
    1; Cc1c([nH]c(c1NC(=O)C(=O)c2ccccc2)C)C=
    C3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccccc5;
    C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c
    (C)c(NC(=O)C(=O)c4ccccc4)c3C)/C2=C1)c5cc
    ccc5; C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[n
    H]c(C)c(NC(=O)C(=O)c4ccccc4)c3C)C2=C1)c5
    ccccc5    		 (3Z)-3-{[3,5-dimethyl-4-(2-oxo-2-phenylacetamido)-1H-pyrrol-2-yl]methylidene}-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
    13218
    A1AQ6    		 1 C29 H25 F N4 O4 InChI=1S/C29H25FN4O4/c1-1
    5-24(31-17(3)26(15)34-29(
    37)25-5-4-12-38-25)14-22-
    21-13-19(8-11-23(21)33-28
    (22)36)27(35)32-16(2)18-6
    -9-20(30)10-7-18/h4-10,12
    -14,16,31H,11H2,1-3H3,(H,
    32,35)(H,34,37)/b22-14-/t
    16-/m1/s1;
    FLFIAOYKBCRNIL-LRSOKBAUSA-N    		 Cc1c([nH]c(c1NC(=O)c2ccco2)C)C=C3C4=CC(=
    CCC4=NC3=O)C(=O)NC(C)c5ccc(cc5)F; C[C@@H
    ](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(N
    C(=O)c4occc4)c3C)/C2=C1)c5ccc(F)cc5; Cc1
    c([nH]c(c1NC(=O)c2ccco2)C)/C=C\3/C4=CC(=
    CCC4=NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F; O=
    C(Nc1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=O)
    NC(C)c2ccc(F)cc2)[NH]c1C)c1ccco1; C[CH](
    NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(NC(=
    O)c4occc4)c3C)C2=C1)c5ccc(F)cc5    		 (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-2-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-carboxamide
    13219
    A1AQ7    		 1 C29 H25 F N4 O4 InChI=1S/C29H25FN4O4/c1-1
    5-25(31-17(3)26(15)34-28(
    36)20-10-11-38-14-20)13-2
    3-22-12-19(6-9-24(22)33-2
    9(23)37)27(35)32-16(2)18-
    4-7-21(30)8-5-18/h4-8,10-
    14,16,31H,9H2,1-3H3,(H,32
    ,35)(H,34,36)/b23-13-/t16
    -/m1/s1;
    DTUOQJZFJLHXLS-GEWRUKCFSA-N    		 Cc1c([nH]c(c1NC(=O)c2ccoc2)C)/C=C\3/C4=C
    C(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F;
    C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C
    )c(NC(=O)c4cocc4)c3C)C2=C1)c5ccc(F)cc5;
    O=C(Nc1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=
    O)NC(C)c2ccc(F)cc2)[NH]c1C)c1ccoc1; Cc1c
    ([nH]c(c1NC(=O)c2ccoc2)C)C=C3C4=CC(=CCC4
    =NC3=O)C(=O)NC(C)c5ccc(cc5)F; C[C@@H](NC
    (=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O
    )c4cocc4)c3C)/C2=C1)c5ccc(F)cc5    		 (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-3-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-carboxamide
    13220
    A1AQ8    		 1 C29 H27 F N4 O5 InChI=1S/C29H27FN4O5/c1-1
    4-23(31-16(3)26(14)34-29(
    38)24-10-11-25(35)39-24)1
    3-21-20-12-18(6-9-22(20)3
    3-28(21)37)27(36)32-15(2)
    17-4-7-19(30)8-5-17/h4-9,
    12-13,15,24,31H,10-11H2,1
    -3H3,(H,32,36)(H,33,37)(H
    ,34,38)/b21-13-/t15-,24+/
    m1/s1;
    AWKFMJSRWRFQIH-RUGWSOBISA-N    		 Cc1c([nH]c(c1NC(=O)[C@@H]2CCC(=O)O2)C)/C
    =C\3/c4cc(ccc4NC3=O)C(=O)N[C@H](C)c5ccc(
    cc5)F; C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH
    ]c(C)c(NC(=O)[CH]4CCC(=O)O4)c3C)c2c1)c5c
    cc(F)cc5; Cc1c([nH]c(c1NC(=O)C2CCC(=O)O2
    )C)C=C3c4cc(ccc4NC3=O)C(=O)NC(C)c5ccc(cc
    5)F; O=C1CCC(O1)C(=O)Nc1c(C)c(/C=C2/c3cc
    (ccc3NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C
    ; C[C@@H](NC(=O)c1ccc2NC(=O)C(=C/c3[nH]c
    (C)c(NC(=O)[C@@H]4CCC(=O)O4)c3C)\c2c1)c5
    ccc(F)cc5    		 (3Z)-3-[(3,5-dimethyl-4-{[(2S)-5-oxooxolane-2-carbonyl]amino}-1H-pyrrol-2-yl)methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
    13221
    A1AQ9    		 1 C33 H29 F N6 O3 InChI=1S/C33H29FN6O3/c1-1
    7-27(35-19(3)29(17)39-33(
    43)30-20(4)36-28-7-5-6-14
    -40(28)30)16-25-24-15-22(
    10-13-26(24)38-32(25)42)3
    1(41)37-18(2)21-8-11-23(3
    4)12-9-21/h5-12,14-16,18,
    35H,13H2,1-4H3,(H,37,41)(
    H,39,43)/b25-16-/t18-/m1/
    s1;
    WTFJOTYVTOMVRC-NAHYFOQLSA-N    		 C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)
    c(NC(=O)c4n5ccccc5nc4C)c3C)C2=C1)c6ccc(F
    )cc6; Fc1ccc(cc1)C(C)NC(=O)C=1C=C\2C(CC=
    1)=NC(=O)C/2=C/c1[NH]c(C)c(NC(=O)c2c(C)n
    c3ccccn23)c1C; C[C@@H](NC(=O)C1=CCC2=NC(
    =O)C(=C\c3[nH]c(C)c(NC(=O)c4n5ccccc5nc4C
    )c3C)/C2=C1)c6ccc(F)cc6; Cc1c([nH]c(c1NC
    (=O)c2c(nc3n2cccc3)C)C)C=C4C5=CC(=CCC5=N
    C4=O)C(=O)NC(C)c6ccc(cc6)F; Cc1c([nH]c(c
    1NC(=O)c2c(nc3n2cccc3)C)C)/C=C\4/C5=CC(=
    CCC5=NC4=O)C(=O)N[C@H](C)c6ccc(cc6)F    		 (4S)-N-{5-[(Z)-(5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-2,7-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide
    13222
    A1AQA    		 3 C11 H15 N3 O InChI=1S/C11H15N3O/c1-9-4
    -2-3-7-14(9)11(15)10-8-12
    -5-6-13-10/h5-6,8-9H,2-4,
    7H2,1H3/t9-/m0/s1;
    MICBEIYHPVLFTJ-VIFPVBQESA-N    		 CC1CCCCN1C(=O)c2cnccn2; C[CH]1CCCCN1C(=O
    )c2cnccn2; CC1CCCCN1C(=O)c1cnccn1; C[C@H
    ]1CCCCN1C(=O)c2cnccn2    		 [(2S)-2-methylpiperidin-1-yl](pyrazin-2-yl)methanone
    13223
    A1AQB    		 4 C10 H11 N3 O InChI=1S/C10H11N3O/c1-7-5
    -10(14)13(12-7)9-4-2-3-8(
    11)6-9/h2-4,6H,5,11H2,1H3;
    LCYJOUXSUHOSCW-UHFFFAOYSA-N    		 Nc1cccc(c1)N1N=C(C)CC1=O; CC1=NN(C(=O)C1
    )c2cccc(c2)N; CC1=NN(C(=O)C1)c2cccc(N)c2    		 (2M)-2-(3-aminophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
    13224
    A1AQC    		 8 C9 H10 O2 InChI=1S/C9H10O2/c10-6-7-
    1-2-9-8(5-7)3-4-11-9/h1-2
    ,5,10H,3-4,6H2;
    XQDNBMXUZGAWSZ-UHFFFAOYSA-N    		 OCc1ccc2OCCc2c1; c1cc2c(cc1CO)CCO2; OCc1
    cc2CCOc2cc1    		 (2,3-dihydro-1-benzofuran-5-yl)methanol
    13225
    A1AQD    		 1 C13 H16 F N O2 InChI=1S/C13H16FNO2/c1-17
    -12(16)13(6-7-15-9-13)8-1
    0-2-4-11(14)5-3-10/h2-5,1
    5H,6-9H2,1H3/t13-/m1/s1;
    WYCCPDWBKLUXRN-CYBMUJFWSA-N    		 COC(=O)C1(CCNC1)Cc2ccc(cc2)F; COC(=O)[C]
    1(CCNC1)Cc2ccc(F)cc2; COC(=O)[C@]1(CCNC1
    )Cc2ccc(cc2)F; O=C(OC)C1(Cc2ccc(F)cc2)CC
    NC1; COC(=O)[C@]1(CCNC1)Cc2ccc(F)cc2    		 methyl (3S)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate
    13226
    A1AQE    		 1 C13 H16 F N O2 InChI=1S/C13H16FNO2/c1-17
    -12(16)13(6-7-15-9-13)8-1
    0-2-4-11(14)5-3-10/h2-5,1
    5H,6-9H2,1H3/t13-/m0/s1;
    WYCCPDWBKLUXRN-ZDUSSCGKSA-N    		 COC(=O)C1(CCNC1)Cc2ccc(cc2)F; COC(=O)[C]
    1(CCNC1)Cc2ccc(F)cc2; O=C(OC)C1(Cc2ccc(F
    )cc2)CCNC1; COC(=O)[C@@]1(CCNC1)Cc2ccc(F
    )cc2; COC(=O)[C@@]1(CCNC1)Cc2ccc(cc2)F    		 methyl (3R)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate
    13227
    A1AQF    		 4 C5 H7 N O2 S InChI=1S/C5H7NO2S/c6-3-5-
    1-2-9(7,8)4-5/h5H,1-2,4H2
    /t5-/m0/s1;
    CHNZCZASRHSRAC-YFKPBYRVSA-N    		 C1CS(=O)(=O)CC1C#N; O=[S]1(=O)CC[C@H](C1
    )C#N; N#CC1CCS(=O)(=O)C1; O=[S]1(=O)CC[C
    H](C1)C#N; C1CS(=O)(=O)C[C@@H]1C#N    		 (3S)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile
    13228
    A1AQG
    CHEMBL4590419    		 4 C11 H13 F N2 O InChI=1S/C11H13FN2O/c12-1
    0-4-2-1-3-9(10)11(15)14-7
    -5-13-6-8-14/h1-4,13H,5-8
    H2;
    YUOYYPWFXYRVHK-UHFFFAOYSA-N    		 O=C(c1ccccc1F)N1CCNCC1; Fc1ccccc1C(=O)N2
    CCNCC2; c1ccc(c(c1)C(=O)N2CCNCC2)F    		 (2-fluorophenyl)(piperazin-1-yl)methanone
    13229
    A1AQH    		 3 C9 H11 N3 O InChI=1S/C9H11N3O/c1-5-4-
    6(2)10-8-7(5)9(13)11-12(8
    )3/h4H,1-3H3,(H,11,13);
    XQCLUVVQJMLNAW-UHFFFAOYSA-N    		 Cc1cc(nc2c1C(=O)NN2C)C; CN1NC(=O)c2c(C)c
    c(C)nc12; O=C1NN(C)c2nc(C)cc(C)c12    		 1,4,6-trimethyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one
    13230
    A1AQI    		 3 C10 H13 N3 InChI=1S/C10H13N3/c1-7(2)
    13-9-6-4-3-5-8(9)12-10(13
    )11/h3-7H,1-2H3,(H2,11,12
    );
    UDJSHISPNDRJNE-UHFFFAOYSA-N    		 CC(C)n1c2ccccc2nc1N; CC(C)n1c(N)nc2ccccc
    12    		 1-(propan-2-yl)-1H-1,3-benzimidazol-2-amine
    13231
    A1AQJ    		 4 C11 H13 N O3 InChI=1S/C11H13NO3/c13-10
    -3-1-2-9(8-10)11(14)12-4-
    6-15-7-5-12/h1-3,8,13H,4-
    7H2;
    PELYAGCBLDBUTI-UHFFFAOYSA-N    		 Oc1cccc(c1)C(=O)N2CCOCC2; c1cc(cc(c1)O)C
    (=O)N2CCOCC2; O=C(c1cccc(O)c1)N1CCOCC1    		 (3-hydroxyphenyl)(morpholin-4-yl)methanone
    13232
    A1AQK
    CHEMBL4751399    		 1 C24 H25 F N4 O3 InChI=1S/C24H25FN4O3/c1-5
    -27-22(13-30)26-29(24(27)
    32)21-11-16-17(10-19(21)2
    5)23(31)28(12-18(16)14(2)
    3)20-9-7-6-8-15(20)4/h6-1
    2,14,30H,5,13H2,1-4H3;
    BZKHQYHQHLKJNX-UHFFFAOYSA-N    		 CC(C)C1=CN(c2ccccc2C)C(=O)c2cc(F)c(cc21)
    N1N=C(CO)N(CC)C1=O; CCN1C(=O)N(N=C1CO)c2
    cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)C(C)C; CC
    N1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)
    C)c4ccccc4C)CO    		 (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one
    13233
    A1AQL
    CHEMBL5597054    		 1 C24 H22 F4 N4 O3 InChI=1S/C24H22F4N4O3/c1-
    4-30-21(12-33)29-32(23(30
    )35)20-10-15-16(9-18(20)2
    5)22(34)31(19-8-6-5-7-13(
    19)2)11-17(15)14(3)24(26,
    27)28/h5-11,14,33H,4,12H2
    ,1-3H3/t14-/m1/s1;
    FWMYUWRDJQZRCZ-CQSZACIVSA-N    		 CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F
    )c4ccccc4C)[CH](C)C(F)(F)F; CCN1C(=NN(C1
    =O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C(F)(F)F)c
    4ccccc4C)CO; FC(F)(F)C(C)C1=CN(c2ccccc2C
    )C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O;
    CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3[C
    @@H](C)C(F)(F)F)c4ccccc4C)CO; CCN1C(=O)N
    (N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C
    )[C@@H](C)C(F)(F)F    		 (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2H)-one
    13234
    A1AQM
    CHEMBL4791380    		 1 C23 H21 Cl F2 N4 O3 InChI=1S/C23H21ClF2N4O3/c
    1-4-28-20(11-31)27-30(23(
    28)33)19-9-13-14(8-18(19)
    26)22(32)29(10-15(13)12(2
    )3)21-16(24)6-5-7-17(21)2
    5/h5-10,12,31H,4,11H2,1-3
    H3;
    JIAAFQOLGVGLEY-UHFFFAOYSA-N    		 CCN1C(=NN(C1=O)c2cc3C(=CN(C(=O)c3cc2F)c4
    c(F)cccc4Cl)C(C)C)CO; CCN1C(=NN(C1=O)c2c
    c3c(cc2F)C(=O)N(C=C3C(C)C)c4c(cccc4Cl)F)
    CO; CC(C)C1=CN(c2c(F)cccc2Cl)C(=O)c2cc(F
    )c(cc21)N1N=C(CO)N(CC)C1=O    		 (2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one
    13235
    A1AQN    		 2 C10 H14 N5 O6 P S InChI=1S/C10H14N5O6PS/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-6(17)7(4(1-16)20-10)
    21-22(18,19)23/h2-4,6-7,1
    0,16-17H,1H2,(H2,11,12,13
    )(H2,18,19,23)/t4-,6+,7+,
    10+/m0/s1;
    GJFFFGIFPPIFQW-HGOUYRHRSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO)[C@@H]
    (O[P](O)(S)=O)[C@H]3O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@@H](O3)CO)OP(=O)
    (O)S)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO)
    [CH](O[P](O)(S)=O)[CH]3O; O=P(O)(S)OC1C(
    CO)OC(n2cnc3c(N)ncnc32)C1O; c1nc(c2c(n1)
    n(cn2)C3C(C(C(O3)CO)OP(=O)(O)S)O)N    		 9-{3-O-[(S)-thiophosphono]-alpha-L-lyxofuranosyl}-9H-purin-6-amine
    13236
    A1AQO    		 2 C5 H12 N2 O InChI=1S/C5H12N2O/c6-8-4-
    5-1-2-7-3-5/h5,7H,1-4,6H2
    /t5-/m1/s1;
    ZTLUVRQAZGGKNA-RXMQYKEDSA-N    		 NOC[CH]1CCNC1; C1CNCC1CON; NOCC1CCNC1; C
    1CNC[C@@H]1CON; NOC[C@@H]1CCNC1    		 O-{[(3R)-pyrrolidin-3-yl]methyl}hydroxylamine
    13237
    A1AQP    		 4 C5 H12 N2 O InChI=1S/C5H12N2O/c6-8-4-
    5-1-2-7-3-5/h5,7H,1-4,6H2
    /t5-/m0/s1;
    ZTLUVRQAZGGKNA-YFKPBYRVSA-N    		 NOC[C@H]1CCNC1; C1CNC[C@H]1CON; NOC[CH]1
    CCNC1; C1CNCC1CON; NOCC1CCNC1    		 O-{[(3S)-pyrrolidin-3-yl]methyl}hydroxylamine
    13238
    A1AQQ    		 1 C51 H56 F2 N5 O11 P S InChI=1S/C51H56F2N5O11PS/
    c1-50(2,3)44(55-46(61)42-
    26-33-25-34(18-20-41(33)7
    1-42)51(52,53)70(65,66)67
    )49(64)57-28-35(27-39(57)
    48(63)56-22-24-69-40(30-5
    6)32-14-9-7-10-15-32)68-2
    3-11-6-4-5-8-13-31-16-12-
    17-36-37(31)29-58(47(36)6
    2)38-19-21-43(59)54-45(38
    )60/h7,9-10,12,14-18,20,2
    5-26,35,38-40,44H,4-6,11,
    19,21-24,27-30H2,1-3H3,(H
    ,55,61)(H,54,59,60)(H2,65
    ,66,67)/t35-,38+,39-,40-,
    44+/m0/s1;
    BOMRVPKXCINUMI-ZEGZQYLTSA-N    		 CC(C)(C)[C@H](NC(=O)c1sc2ccc(cc2c1)C(F)(
    F)[P](O)(O)=O)C(=O)N3C[C@H](C[C@H]3C(=O)
    N4CCO[C@@H](C4)c5ccccc5)OCCCCCC#Cc6cccc7
    C(=O)N(Cc67)[C@@H]8CCC(=O)NC8=O; CC(C)(C
    )C(C(=O)N1CC(CC1C(=O)N2CCOC(C2)c3ccccc3)
    OCCCCCC#Cc4cccc5c4CN(C5=O)C6CCC(=O)NC6=O
    )NC(=O)c7cc8cc(ccc8s7)C(F)(F)P(=O)(O)O;
    O=C1NC(=O)CCC1N1Cc2c(cccc2C#CCCCCCOC2CC(
    C(=O)N3CC(OCC3)c3ccccc3)N(C2)C(=O)C(NC(=
    O)c2cc3cc(ccc3s2)C(F)(F)P(=O)(O)O)C(C)(C
    )C)C1=O; CC(C)(C)[C@@H](C(=O)N1C[C@H](C[
    C@H]1C(=O)N2CCO[C@@H](C2)c3ccccc3)OCCCCC
    C#Cc4cccc5c4CN(C5=O)[C@@H]6CCC(=O)NC6=O)
    NC(=O)c7cc8cc(ccc8s7)C(F)(F)P(=O)(O)O; C
    C(C)(C)[CH](NC(=O)c1sc2ccc(cc2c1)C(F)(F)
    [P](O)(O)=O)C(=O)N3C[CH](C[CH]3C(=O)N4CC
    O[CH](C4)c5ccccc5)OCCCCCC#Cc6cccc7C(=O)N
    (Cc67)[CH]8CCC(=O)NC8=O    		 [(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid
    13239
    A1AQR    		 4 C19 H21 Br N4 O InChI=1S/C19H21BrN4O/c1-1
    1(2)10-13-15(19(13,3)4)18
    (25)24-14-7-6-12(16(20)23
    -14)17-21-8-5-9-22-17/h5-
    10,13,15H,1-4H3,(H,23,24,
    25)/t13-,15+/m0/s1;
    XIITZGMKUBIQRI-DZGCQCFKSA-N    		 CC(=C[C@H]1[C@@H](C1(C)C)C(=O)Nc2ccc(c(n
    2)Br)c3ncccn3)C; CC(C)=C[CH]1[CH](C(=O)N
    c2ccc(c(Br)n2)c3ncccn3)C1(C)C; C\C(C)=C/
    C1C(C(=O)Nc2nc(Br)c(cc2)c2ncccn2)C1(C)C;
    CC(=CC1C(C1(C)C)C(=O)Nc2ccc(c(n2)Br)c3n
    cccn3)C; CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(
    c(Br)n2)c3ncccn3)C1(C)C    		 (1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide
    13240
    A1AQS    		 3 C13 H12 N6 O S InChI=1S/C13H12N6OS/c1-8(
    20)15-9-2-4-10(5-3-9)21-1
    2-7-6-11-16-17-13(14)19(1
    1)18-12/h2-7H,1H3,(H2,14,
    17)(H,15,20);
    DDVAGHQEXKJINC-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(Sc2ccc3nnc(N)n3n2)cc1; CC(=
    O)Nc1ccc(cc1)Sc2ccc3nnc(n3n2)N; CC(=O)Nc
    1ccc(cc1)Sc1ccc2nnc(N)n2n1    		 N-(4-{[(4S)-3-amino[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}phenyl)acetamide
    13241
    A1AQT    		 3 C9 H12 N2 O2 S2 InChI=1S/C9H12N2O2S2/c10-
    15(12,13)9-3-1-8(2-4-9)5-
    6-11-7-14/h1-4,7H,5-6H2,(
    H,11,14)(H2,10,12,13);
    PXYIEGXZIBMDCF-UHFFFAOYSA-N    		 O=S(N)(=O)c1ccc(CCNC=S)cc1; N[S](=O)(=O)
    c1ccc(CCNC=S)cc1; c1cc(ccc1CCNC=S)S(=O)(
    =O)N    		 N-[2-(4-sulfamoylphenyl)ethyl]methanethioamide;
    4-(2-isothiocyanatoethyl)benzenesulfonamide bound form
    13242
    A1AQU    		 3 C9 H12 N2 O2 S2 InChI=1S/C9H12N2O2S2/c1-1
    5(12,13)11-9-4-2-8(3-5-9)
    6-10-7-14/h2-5,7,11H,6H2,
    1H3,(H,10,14);
    UYZBHSQAOCSARR-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccc(CNC=S)cc1; CS(=O)(=O)
    Nc1ccc(cc1)CNC=S; O=S(C)(=O)Nc1ccc(cc1)C
    NC=S    		 N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide;
    N-(4-(isothiocyanatomethyl)phenyl)methanesulfonamide bound form
    13243
    A1AQV    		 0 C10 H2 Cl10 O2 InChI=1S/C10H2Cl10O2/c11-
    1-2(12)6(16)4(14)3(13,5(1
    ,15)9(6,19)20)7(1,17)10(2
    1,22)8(2,4)18/h21-22H/t1-
    ,2+,3+,4-,5+,6-,7-,8+;
    RGFMILSPOLVADO-DYXRAMCBSA-N    		 [C@]12([C@@]3(C4([C@]5(C3(C(C1([C@]5(C2(
    C4(O)O)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl; C
    lC12C3(Cl)C4(Cl)C5(Cl)C3(Cl)C(O)(O)C1(Cl
    )C5(Cl)C2(Cl)C4(Cl)Cl; OC1(O)C2(Cl)[C@]3
    (Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@]3(Cl)C1(Cl)
    [C@@]5(Cl)[C@@]24Cl; C12(C3(C4(C5(C3(C(C
    1(C5(C2(C4(O)O)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)
    Cl)Cl; OC1(O)C2(Cl)[C]3(Cl)C4(Cl)C(Cl)(C
    l)C5(Cl)[C]3(Cl)C1(Cl)[C]5(Cl)[C]24Cl    		 chlordecone;
    (1R,1as,3s,3aR,4r,5ar,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene-2,2-diol
    13244
    A1AQW    		 10 C10 H13 N2 O7 P InChI=1S/C10H13N2O7P/c1-6
    -10(15)8(3-11-4-9(13)14)7
    (2-12-6)5-19-20(16,17)18/
    h2-3,15H,4-5H2,1H3,(H,13,
    14)(H2,16,17,18)/b11-3+;
    HQEMYVORUPOKEX-QDEBKDIKSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=NCC(O)=O)c1O; C
    c1c(c(c(cn1)COP(=O)(O)O)/C=N/CC(=O)O)O;
    Oc1c(/C=N/CC(=O)O)c(cnc1C)COP(=O)(O)O; C
    c1c(c(c(cn1)COP(=O)(O)O)C=NCC(=O)O)O    		 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)glycine
    13245
    A1AQX
    CHEMBL5095035
    DB19217    		 12 C23 H24 F2 N4 O4 InChI=1S/C23H24F2N4O4/c1-
    13-4-5-29-18(11-15-12-28(
    6-7-33-15)23(31)32-3)21(2
    7-19(29)8-13)20-16(24)9-1
    4(10-17(20)25)22(30)26-2/
    h4-5,8-10,15H,6-7,11-12H2
    ,1-3H3,(H,26,30)/t15-/m0/
    s1;
    SEHLMRJSQFAPCJ-HNNXBMFYSA-N    		 CNC(=O)c1cc(F)c(c(F)c1)c2nc3cc(C)ccn3c2C
    [C@H]4CN(CCO4)C(=O)OC; Cc1ccn2c(c1)nc(c2
    CC3CN(CCO3)C(=O)OC)c4c(cc(cc4F)C(=O)NC)F
    ; CNC(=O)c1cc(F)c(c(F)c1)c2nc3cc(C)ccn3c
    2C[CH]4CN(CCO4)C(=O)OC; Cc1ccn2c(c1)nc(c
    2C[C@H]3CN(CCO3)C(=O)OC)c4c(cc(cc4F)C(=O
    )NC)F; COC(=O)N1CC(Cc2c(nc3cc(C)ccn32)c2
    c(F)cc(cc2F)C(=O)NC)OCC1    		 Camlipixant
    13246
    A1AQY
    CHEMBL6068425    		 1 C18 H15 Cl2 F2 N5 O3 S InChI=1S/C18H15Cl2F2N5O3S
    /c1-26-8-23-11-4-5-12(15(
    19)14(11)18(26)28)24-17-1
    0(22)2-3-13(16(17)20)25-3
    1(29,30)27-6-9(21)7-27/h2
    -5,8-9,24-25H,6-7H2,1H3;
    SHENFUUACGRLOZ-UHFFFAOYSA-N    		 CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)N4CC(
    F)C4)c3Cl)c(Cl)c2C1=O; CN1C=Nc2ccc(c(c2C
    1=O)Cl)Nc3c(ccc(c3Cl)NS(=O)(=O)N4CC(C4)F
    )F; O=S(=O)(Nc1ccc(F)c(Nc2ccc3N=CN(C)C(=
    O)c3c2Cl)c1Cl)N1CC(F)C1    		 N-{(1R,2P)-6-chloro-5-[(5-chloro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorocyclohexa-2,3,5-trien-1-yl}-3-fluoroazetidine-1-sulfonamide
    13247
    A1AQZ
    CHEMBL5595148    		 1 C18 H21 N O6 InChI=1S/C18H21NO6/c1-7-6
    -10(20)8(2)14-11(7)17(23)
    19-12-9(3)13(21)15(22)18(
    4,24-5)16(12)25-14/h6,15-
    16,20,22H,1-5H3,(H,19,23)
    /t15-,16+,18+/m1/s1;
    RSOUMUSKPLQSCG-RYRKJORJSA-N    		 CO[C@@]1(C)[C@H](O)C(=O)C(=C2NC(=O)c3c(C
    )cc(O)c(C)c3O[C@H]12)C; Cc1cc(O)c(C)c2OC
    3C(NC(=O)c12)=C(C)C(=O)C(O)C3(C)OC; CO[C
    ]1(C)[CH](O)C(=O)C(=C2NC(=O)c3c(C)cc(O)c
    (C)c3O[CH]12)C; Cc1cc(c(c2c1C(=O)NC3=C(C
    (=O)[C@H]([C@]([C@H]3O2)(C)OC)O)C)C)O; C
    c1cc(c(c2c1C(=O)NC3=C(C(=O)C(C(C3O2)(C)O
    C)O)C)C)O    		 (5aS,6S,7S)-3,7-dihydroxy-6-methoxy-1,4,6,9-tetramethyl-6,7-dihydrodibenzo[b,f][1,4]oxazepine-8,11(5aH,10H)-dione;
    XC208
    13248
    A1AR0    		 1 C22 H18 F3 N3 O4 InChI=1S/C22H18F3N3O4/c1-
    28-11-10-26-20(28)19(30)1
    4-4-8-16(9-5-14)27-18(29)
    12-17(21(31)32)13-2-6-15(
    7-3-13)22(23,24)25/h2-11,
    17H,12H2,1H3,(H,27,29)(H,
    31,32)/t17-/m1/s1;
    CKZMQSBTVXPZGS-QGZVFWFLSA-N    		 Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)CC(c3ccc(cc
    3)C(F)(F)F)C(=O)O; O=C(c1ccc(NC(=O)CC(c2
    ccc(cc2)C(F)(F)F)C(=O)O)cc1)c1nccn1C; Cn
    1ccnc1C(=O)c2ccc(NC(=O)C[C@@H](C(O)=O)c3
    ccc(cc3)C(F)(F)F)cc2; Cn1ccnc1C(=O)c2ccc
    (NC(=O)C[CH](C(O)=O)c3ccc(cc3)C(F)(F)F)c
    c2; Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)C[C@H](
    c3ccc(cc3)C(F)(F)F)C(=O)O    		 (2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
    13249
    A1AR1    		 23 C24 H38 N2 O18 InChI=1S/C24H38N2O18/c1-8
    (28)25-15-11(31)4-23(40,2
    1(36)37)43-20(15)18(35)14
    (6-27)42-24(22(38)39)5-12
    (32)16(26-9(2)29)19(44-24
    )17(34)13(33)7-41-10(3)30
    /h11-20,27,31-35,40H,4-7H
    2,1-3H3,(H,25,28)(H,26,29
    )(H,36,37)(H,38,39)/t11-,
    12-,13+,14+,15+,16+,17+,1
    8+,19+,20+,23+,24+/m0/s1;
    QVOOKWBBWNXZSQ-AWPLQUQCSA-N    		 CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)
    [CH](CO)O[C]2(C[CH](O)[CH](NC(C)=O)[CH](
    O2)[CH](O)[CH](O)COC(C)=O)C(O)=O)C(O)=O;
    CC(=O)NC1C(CC(OC1C(C(CO)OC2(CC(C(C(O2)C
    (C(COC(=O)C)O)O)NC(=O)C)O)C(=O)O)O)(C(=O
    )O)O)O; CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H
    ]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]
    ([C@@H](O2)[C@@H]([C@@H](COC(=O)C)O)O)NC
    (=O)C)O)C(=O)O)O)(C(=O)O)O)O; CC(=O)N[C@
    @H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C
    @@H](CO)O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)
    [C@@H](O2)[C@H](O)[C@H](O)COC(C)=O)C(O)=
    O)C(O)=O; CC(=O)NC1C(O)CC(O)(OC1C(O)C(CO
    )OC1(CC(O)C(NC(C)=O)C(O1)C(O)C(O)COC(C)=
    O)C(=O)O)C(=O)O    		 5-acetamido-8-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
    13250
    A1AR2    		 3 C30 H48 N2 O23 InChI=1S/C30H48N2O23/c1-9
    (35)31-17-12(38)4-29(27(4
    6)47,53-23(17)19(41)14(40
    )8-50-11(3)37)52-16(7-34)
    21(43)24-18(32-10(2)36)13
    (39)5-30(54-24,28(48)49)5
    5-25-20(42)15(6-33)51-26(
    45)22(25)44/h12-26,33-34,
    38-45H,4-8H2,1-3H3,(H,31,
    35)(H,32,36)(H,46,47)(H,4
    8,49)/t12-,13-,14+,15+,16
    +,17+,18+,19+,20-,21+,22+
    ,23+,24+,25-,26+,29+,30-/
    m0/s1;
    ALEOESPMSZWCJB-UWTPESSMSA-N    		 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]
    ([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](
    O2)[C@@H]([C@@H](COC(=O)C)O)O)NC(=O)C)O)
    C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@
    H]([C@@H]3O)O)CO)O)O; CC(=O)NC1C(O)CC(OC
    2C(O)C(CO)OC(O)C2O)(OC1C(O)C(CO)OC1(CC(O
    )C(NC(C)=O)C(O1)C(O)C(O)COC(C)=O)C(=O)O)
    C(=O)O; CC(=O)N[CH]1[CH](O)C[C](O[CH](CO
    )[CH](O)[CH]2O[C](C[CH](O)[CH]2NC(C)=O)(
    O[CH]3[CH](O)[CH](O)O[CH](CO)[CH]3O)C(O)
    =O)(O[CH]1[CH](O)[CH](O)COC(C)=O)C(O)=O;
    CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO
    )[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2N
    C(C)=O)(O[C@@H]3[C@@H](O)[C@H](O)O[C@H](
    CO)[C@@H]3O)C(O)=O)(O[C@H]1[C@H](O)[C@H]
    (O)COC(C)=O)C(O)=O; CC(=O)NC1C(CC(OC1C(C
    (CO)OC2(CC(C(C(O2)C(C(COC(=O)C)O)O)NC(=O
    )C)O)C(=O)O)O)(C(=O)O)OC3C(C(OC(C3O)O)CO
    )O)O    		 5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranose
    13251
    A1AR3
    CHEMBL5421059    		 1 C7 H7 N InChI=1S/C7H7N/c1-2-7-4-3
    -5-8-6-7/h2-6H,1H2;
    DPZYLEIWHTWHCU-UHFFFAOYSA-N    		 C=Cc1cccnc1 3-ethenylpyridine
    13252
    A1AR4    		 1 C23 H31 N3 O5 InChI=1S/C23H31N3O5/c27-1
    3-18(11-17-7-10-24-20(17)
    28)25-21(29)19-12-23(8-4-
    9-23)15-26(19)22(30)31-14
    -16-5-2-1-3-6-16/h1-3,5-6
    ,17-19,27H,4,7-15H2,(H,24
    ,28)(H,25,29)/t17-,18+,19
    -/m0/s1;
    HMWSWZBUIUMKHP-OTWHNJEPSA-N    		 c1ccc(cc1)COC(=O)N2CC3(CCC3)CC2C(=O)NC(C
    C4CCNC4=O)CO; OC[CH](C[CH]1CCNC1=O)NC(=O
    )[CH]2CC3(CCC3)CN2C(=O)OCc4ccccc4; O=C1N
    CCC1CC(CO)NC(=O)C1CC2(CCC2)CN1C(=O)OCc1c
    cccc1; c1ccc(cc1)COC(=O)N2CC3(CCC3)C[C@H
    ]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO; OC[C@
    H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CC3(CCC3
    )CN2C(=O)OCc4ccccc4    		 benzyl (7S)-7-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6-azaspiro[3.4]octane-6-carboxylate
    13253
    A1AR5    		 1 C13 H9 Cl3 N2 O InChI=1S/C13H9Cl3N2O/c14-
    9-6-11(8-17-7-9)18(13(19)
    12(15)16)10-4-2-1-3-5-10/
    h1-8,12H;
    ZQXHOKOBTZIKQF-UHFFFAOYSA-N    		 c1ccc(cc1)N(c2cc(cnc2)Cl)C(=O)C(Cl)Cl; C
    lC(Cl)C(=O)N(c1ccccc1)c2cncc(Cl)c2; Clc1
    cc(cnc1)N(C(=O)C(Cl)Cl)c1ccccc1    		 2,2-dichloro-N-(5-chloropyridin-3-yl)-N-phenylacetamide
    13254
    A1AR6    		 1 C25 H40 F3 N5 O4 InChI=1S/C25H40F3N5O4/c1-
    23(2,3)18(32-22(37)25(26,
    27)28)21(36)33-14-24(8-5-
    4-6-9-24)12-17(33)20(35)3
    1-16(13-29)11-15-7-10-30-
    19(15)34/h15-18H,4-14,29H
    2,1-3H3,(H,30,34)(H,31,35
    )(H,32,37)/t15-,16-,17-,1
    8+/m0/s1;
    MLNFOXDPMDRARB-XLAORIBOSA-N    		 CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1CC2(C
    CCCC2)C[CH]1C(=O)N[CH](CN)C[CH]3CCNC3=O;
    CC(C)(C)[C@@H](C(=O)N1CC2(CCCCC2)C[C@H]
    1C(=O)N[C@@H](C[C@@H]3CCNC3=O)CN)NC(=O)C
    (F)(F)F; O=C1NCCC1CC(CN)NC(=O)C1CC2(CCCC
    C2)CN1C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C; CC
    (C)(C)C(C(=O)N1CC2(CCCCC2)CC1C(=O)NC(CC3
    CCNC3=O)CN)NC(=O)C(F)(F)F; CC(C)(C)[C@@H
    ](NC(=O)C(F)(F)F)C(=O)N1CC2(CCCCC2)C[C@H
    ]1C(=O)N[C@H](CN)C[C@@H]3CCNC3=O    		 (3S)-N-{(2S)-1-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[(2R)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-2-azaspiro[4.5]decane-3-carboxamide
    13255
    A1AR7    		 1 C17 H17 Cl3 N2 O InChI=1S/C17H17Cl3N2O/c1-
    17(2,3)11-4-6-13(7-5-11)2
    2(16(23)15(19)20)14-8-12(
    18)9-21-10-14/h4-10,15H,1
    -3H3;
    WRQUFRBJKCOZLU-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)N(c2cc(cnc2)Cl)C(=O)C(
    Cl)Cl; Clc1cc(cnc1)N(C(=O)C(Cl)Cl)c1ccc(
    cc1)C(C)(C)C; CC(C)(C)c1ccc(cc1)N(c2cncc
    (Cl)c2)C(=O)C(Cl)Cl    		 N-(4-tert-butylphenyl)-2,2-dichloro-N-(5-chloropyridin-3-yl)acetamide
    13256
    A1AR8    		 1 C16 H15 Cl N2 O3 InChI=1S/C16H15ClN2O3/c1-
    22-16(21)8-7-15(20)19(13-
    5-3-2-4-6-13)14-9-12(17)1
    0-18-11-14/h2-6,9-11H,7-8
    H2,1H3;
    OTPNURLBESHVKM-UHFFFAOYSA-N    		 COC(=O)CCC(=O)N(c1ccccc1)c2cncc(Cl)c2; C
    OC(=O)CCC(=O)N(c1ccccc1)c2cc(cnc2)Cl; Cl
    c1cc(cnc1)N(C(=O)CCC(=O)OC)c1ccccc1    		 methyl 4-[(5-chloropyridin-3-yl)(phenyl)amino]-4-oxobutanoate
    13257
    A1AR9    		 1 C19 H13 Cl2 F N2 O InChI=1S/C19H13Cl2FN2O/c2
    0-15-5-1-3-13(7-15)14-4-2
    -6-17(8-14)24(19(25)10-22
    )18-9-16(21)11-23-12-18/h
    1-9,11-12H,10H2;
    SDDYMGGGFFSDQI-UHFFFAOYSA-N    		 c1cc(cc(c1)N(c2cc(cnc2)Cl)C(=O)CF)c3cccc
    (c3)Cl; FCC(=O)N(c1cccc(c1)c2cccc(Cl)c2)
    c3cncc(Cl)c3; Clc1cc(cnc1)N(C(=O)CF)c1cc
    (ccc1)c1cccc(Cl)c1    		 N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-2-fluoroacetamide
    13258
    A1ARA    		 1 C34 H39 F N6 O5 InChI=1S/C34H39FN6O5/c1-1
    8-27(37-20(3)29(18)40-32(
    44)28-17-41(14-13-36-28)3
    3(45)46-34(4,5)6)16-25-24
    -15-22(9-12-26(24)39-31(2
    5)43)30(42)38-19(2)21-7-1
    0-23(35)11-8-21/h7-12,15-
    16,19,28,36-37H,13-14,17H
    2,1-6H3,(H,38,42)(H,39,43
    )(H,40,44)/t19-,28-/m1/s1;
    BISREQDPCIZZMG-WHLCRQNOSA-N    		 Cc1c([nH]c(c1NC(=O)[C@H]2CN(CCN2)C(=O)OC
    (C)(C)C)C)/C=C\3/c4cc(ccc4NC3=O)C(=O)N[C
    @H](C)c5ccc(cc5)F; C[C@@H](NC(=O)c1ccc2N
    C(=O)C(=C\c3[nH]c(C)c(NC(=O)[C@H]4CN(CCN
    4)C(=O)OC(C)(C)C)c3C)/c2c1)c5ccc(F)cc5;
    C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH]c(C)c(
    NC(=O)[CH]4CN(CCN4)C(=O)OC(C)(C)C)c3C)c2
    c1)c5ccc(F)cc5; Fc1ccc(cc1)C(C)NC(=O)c1c
    cc2NC(=O)C(=C/c3[NH]c(C)c(NC(=O)C4CN(CCN
    4)C(=O)OC(C)(C)C)c3C)\c2c1; Cc1c([nH]c(c
    1NC(=O)C2CN(CCN2)C(=O)OC(C)(C)C)C)C=C3c4
    cc(ccc4NC3=O)C(=O)NC(C)c5ccc(cc5)F    		 tert-butyl (3R)-3-({5-[(Z)-(5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl}carbamoyl)piperazine-1-carboxylate
    13259
    A1ARB    		 1 C31 H35 N5 O3 InChI=1S/C31H35N5O3/c1-18
    -26(33-20(3)27(18)30(39)3
    6-31(4)12-14-32-15-13-31)
    17-24-23-16-22(10-11-25(2
    3)35-29(24)38)28(37)34-19
    (2)21-8-6-5-7-9-21/h5-10,
    16-17,19,32-33H,11-15H2,1
    -4H3,(H,34,37)(H,36,39)/b
    24-17-/t19-/m1/s1;
    ZDUMEWZQRJWZEW-RJDQKLELSA-N    		 C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)
    c(C(=O)NC4(C)CCNCC4)c3C)C2=C1)c5ccccc5;
    C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c
    (C)c(C(=O)NC4(C)CCNCC4)c3C)/C2=C1)c5cccc
    c5; Cc1c([nH]c(c1C(=O)NC2(CCNCC2)C)C)C=C
    3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccccc5; C
    c1c([nH]c(c1C(=O)NC2(CCNCC2)C)C)/C=C\3/C
    4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccccc5;
    O=C(NC1(C)CCNCC1)c1c(C)c(/C=C2/C3=CC(=C
    CC3=NC2=O)C(=O)NC(C)c2ccccc2)[NH]c1C    		 (3Z)-3-({3,5-dimethyl-4-[(4-methylpiperidin-4-yl)carbamoyl]-1H-pyrrol-2-yl}methylidene)-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
    13260
    A1ARC    		 1 C32 H36 N4 O5 InChI=1S/C32H36N4O5/c1-18
    -27(34-20(3)29(18)32(40)3
    3-17-28(37)22-11-13-41-14
    -12-22)16-25-24-15-23(9-1
    0-26(24)36-31(25)39)30(38
    )35-19(2)21-7-5-4-6-8-21/
    h4-9,15-16,19,22,28,34,37
    H,10-14,17H2,1-3H3,(H,33,
    40)(H,35,38)/b25-16-/t19-
    ,28-/m1/s1;
    ZZTIMXSGQZCALR-SKWDJENRSA-N    		 Cc1c([nH]c(c1C(=O)NCC(C2CCOCC2)O)C)C=C3C
    4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccccc5; C[C
    @@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)
    c(C(=O)NC[C@@H](O)C4CCOCC4)c3C)/C2=C1)c5
    ccccc5; C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3
    [nH]c(C)c(C(=O)NC[CH](O)C4CCOCC4)c3C)C2=
    C1)c5ccccc5; Cc1c([nH]c(c1C(=O)NC[C@H](C
    2CCOCC2)O)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=
    O)N[C@H](C)c5ccccc5; OC(CNC(=O)c1c(C)c(/
    C=C2/C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccccc
    2)[NH]c1C)C1CCOCC1    		 (3Z)-3-[(4-{[(2S)-2-hydroxy-2-(oxan-4-yl)ethyl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
    13261
    A1ARD    		 1 C29 H33 N5 O3 InChI=1S/C29H33N5O3/c1-17
    -25(31-19(3)26(17)29(37)3
    0-13-14-34(4)5)16-23-22-1
    5-21(11-12-24(22)33-28(23
    )36)27(35)32-18(2)20-9-7-
    6-8-10-20/h6-11,15-16,18,
    31H,12-14H2,1-5H3,(H,30,3
    7)(H,32,35)/b23-16-/t18-/
    m1/s1;
    HKWYOXJKRXXECG-MPGAHLTBSA-N    		 C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)
    c(C(=O)NCCN(C)C)c3C)C2=C1)c4ccccc4; Cc1c
    ([nH]c(c1C(=O)NCCN(C)C)C)C=C2C3=CC(=CCC3
    =NC2=O)C(=O)NC(C)c4ccccc4; Cc1c([nH]c(c1
    C(=O)NCCN(C)C)C)/C=C\2/C3=CC(=CCC3=NC2=O
    )C(=O)N[C@H](C)c4ccccc4; C[C@@H](NC(=O)C
    1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(C(=O)NCCN(
    C)C)c3C)/C2=C1)c4ccccc4; CN(C)CCNC(=O)c1
    c(C)[NH]c(/C=C2\C(=O)N=C3CC=C(C=C23)C(=O
    )NC(C)c2ccccc2)c1C    		 (3Z)-3-[(4-{[2-(dimethylamino)ethyl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
    13262
    A1ARE    		 1 C29 H32 N4 O4 InChI=1S/C29H32N4O4/c1-16
    (15-37-5)30-29(36)26-17(2
    )25(31-19(26)4)14-23-22-1
    3-21(11-12-24(22)33-28(23
    )35)27(34)32-18(3)20-9-7-
    6-8-10-20/h6-11,13-14,16,
    18,31H,12,15H2,1-5H3,(H,3
    0,36)(H,32,34)/b23-14-/t1
    6-,18+/m0/s1;
    JDMXFAOBJOWKMQ-NVULIICISA-N    		 Cc1c([nH]c(c1C(=O)NC(C)COC)C)C=C2C3=CC(=
    CCC3=NC2=O)C(=O)NC(C)c4ccccc4; CC(COC)NC
    (=O)c1c(C)[NH]c(/C=C2\C(=O)N=C3CC=C(C=C2
    3)C(=O)NC(C)c2ccccc2)c1C; Cc1c([nH]c(c1C
    (=O)N[C@@H](C)COC)C)/C=C\2/C3=CC(=CCC3=N
    C2=O)C(=O)N[C@H](C)c4ccccc4; COC[CH](C)N
    C(=O)c1c(C)[nH]c(C=C2C(=O)N=C3CC=C(C=C23
    )C(=O)N[CH](C)c4ccccc4)c1C; COC[C@H](C)N
    C(=O)c1c(C)[nH]c(/C=C/2C(=O)N=C3CC=C(C=C
    /23)C(=O)N[C@H](C)c4ccccc4)c1C    		 (3Z)-3-[(4-{[(2S)-1-methoxypropan-2-yl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
    13263
    A1ARF    		 1 C29 H32 N4 O4 InChI=1S/C29H32N4O4/c1-16
    (37-5)15-30-29(36)26-17(2
    )25(31-19(26)4)14-23-22-1
    3-21(11-12-24(22)33-28(23
    )35)27(34)32-18(3)20-9-7-
    6-8-10-20/h6-11,13-14,16,
    18,31H,12,15H2,1-5H3,(H,3
    0,36)(H,32,34)/b23-14-/t1
    6-,18-/m1/s1;
    KCTMKOYMOWPPFA-ZNAXHXMPSA-N    		 Cc1c([nH]c(c1C(=O)NCC(C)OC)C)C=C2C3=CC(=
    CCC3=NC2=O)C(=O)NC(C)c4ccccc4; Cc1c([nH]
    c(c1C(=O)NC[C@@H](C)OC)C)/C=C\2/C3=CC(=C
    CC3=NC2=O)C(=O)N[C@H](C)c4ccccc4; CO[CH]
    (C)CNC(=O)c1c(C)[nH]c(C=C2C(=O)N=C3CC=C(
    C=C23)C(=O)N[CH](C)c4ccccc4)c1C; CC(OC)C
    NC(=O)c1c(C)[NH]c(/C=C2\C(=O)N=C3CC=C(C=
    C23)C(=O)NC(C)c2ccccc2)c1C; CO[C@H](C)CN
    C(=O)c1c(C)[nH]c(/C=C/2C(=O)N=C3CC=C(C=C
    /23)C(=O)N[C@H](C)c4ccccc4)c1C    		 (3Z)-3-[(4-{[(2R)-2-methoxypropyl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide
    13264
    A1ARG    		 1 C29 H50 N4 O7 InChI=1S/C29H50N4O7/c1-18
    (40-29(2,3)4)24(33-28(38)
    39-17-20-10-11-20)27(37)3
    2-23(14-19-8-6-5-7-9-19)2
    6(36)31-22(16-34)15-21-12
    -13-30-25(21)35/h18-24,34
    H,5-17H2,1-4H3,(H,30,35)(
    H,31,36)(H,32,37)(H,33,38
    )/t18-,21+,22-,23+,24?/m1
    /s1;
    HGHJOBJIAMXYGG-HATMDWNPSA-N    		 C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=
    O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCC3C
    C3)OC(C)(C)C; CC(C)(C)OC(C)C(NC(=O)OCC1C
    C1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)
    CO; CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CC
    NC2=O)CO)NC(=O)OCC3CC3)OC(C)(C)C; C[CH](
    OC(C)(C)C)[CH](NC(=O)OCC1CC1)C(=O)N[CH](
    CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCNC3=O; C
    [C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1CC1)C(=
    O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@
    H]3CCNC3=O    		 O-tert-butyl-N-[(cyclopropylmethoxy)carbonyl]-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
    13265
    A1ARH    		 1 C33 H50 N4 O7 InChI=1S/C33H50N4O7/c1-21
    (38)26(19-25-16-17-34-29(
    25)39)35-30(40)27(18-23-1
    2-8-6-9-13-23)36-31(41)28
    (22(2)44-33(3,4)5)37-32(4
    2)43-20-24-14-10-7-11-15-
    24/h7,10-11,14-15,22-23,2
    5-28H,6,8-9,12-13,16-20H2
    ,1-5H3,(H,34,39)(H,35,40)
    (H,36,41)(H,37,42)/t22-,2
    5+,26-,27+,28+/m1/s1;
    MGGAQIKDKGRMAE-LSNQXMIESA-N    		 CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=
    O)C(=O)C)NC(=O)OCc3ccccc3)OC(C)(C)C; C[C
    @H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N
    [C@@H](C[C@@H]2CCNC2=O)C(=O)C)NC(=O)OCc3
    ccccc3)OC(C)(C)C; C[CH](OC(C)(C)C)[CH](N
    C(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=
    O)N[CH](C[CH]3CCNC3=O)C(C)=O; CC(C)(C)OC
    (C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)
    C(=O)NC(CC1CCNC1=O)C(C)=O; C[C@@H](OC(C)
    (C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]
    (CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)
    C(C)=O    		 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-L-alaninamide
    13266
    A1ARI    		 1 C28 H50 N4 O7 InChI=1S/C28H50N4O7/c1-17
    (2)38-27(37)32-23(18(3)39
    -28(4,5)6)26(36)31-22(14-
    19-10-8-7-9-11-19)25(35)3
    0-21(16-33)15-20-12-13-29
    -24(20)34/h17-23,33H,7-16
    H2,1-6H3,(H,29,34)(H,30,3
    5)(H,31,36)(H,32,37)/t18-
    ,20+,21-,22+,23?/m1/s1;
    UBWPCMLMIZPHFF-PDTZRLOFSA-N    		 CC(C)OC(=O)N[CH]([CH](C)OC(C)(C)C)C(=O)N
    [CH](CC1CCCCC1)C(=O)N[CH](CO)C[CH]2CCNC2
    =O; CC(C)(C)OC(C)C(NC(=O)OC(C)C)C(=O)NC(
    CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO; CC(C)OC
    (=O)NC(C(C)OC(C)(C)C)C(=O)NC(CC1CCCCC1)C
    (=O)NC(CC2CCNC2=O)CO; C[C@H]([C@@H](C(=O
    )N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2
    CCNC2=O)CO)NC(=O)OC(C)C)OC(C)(C)C; CC(C)
    OC(=O)N[C@@H]([C@@H](C)OC(C)(C)C)C(=O)N[
    C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]2C
    CNC2=O    		 O-tert-butyl-N-{[(propan-2-yl)oxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
    13267
    A1ARJ    		 1 C45 H84 O16 P2 InChI=1S/C45H84O16P2/c1-3
    -5-7-9-11-13-15-17-19-21-
    23-25-27-29-31-33-38(46)5
    7-35-37(59-39(47)34-32-30
    -28-26-24-22-20-18-16-14-
    12-10-8-6-4-2)36-58-63(55
    ,56)61-45-42(50)40(48)44(
    41(49)43(45)51)60-62(52,5
    3)54/h17-20,37,40-45,48-5
    1H,3-16,21-36H2,1-2H3,(H,
    55,56)(H2,52,53,54)/b19-1
    7-,20-18-/t37-,40-,41+,42
    -,43-,44+,45+/m1/s1;
    XIBQVFRCUJZPTP-NHVDGIRCSA-N    		 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)
    (O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(
    =O)(O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC;
    OP(=O)(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)O
    CC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCC
    CCCC/C=C\CCCCCCCC; CCCCCCCCC=CCCCCCCCC(=
    O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(
    O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCC
    CCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH
    ]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O
    )[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCC
    CC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O
    [C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=
    O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCC
    CCCCC    		 (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9Z)-octadec-9-enoate]
    13268
    A1ARK    		 1 C27 H45 F3 N4 O7 InChI=1S/C27H45F3N4O7/c1-
    16(41-26(2,3)4)21(34-25(3
    9)40-15-27(28,29)30)24(38
    )33-20(12-17-8-6-5-7-9-17
    )23(37)32-19(14-35)13-18-
    10-11-31-22(18)36/h16-21,
    35H,5-15H2,1-4H3,(H,31,36
    )(H,32,37)(H,33,38)(H,34,
    39)/t16-,18+,19-,20+,21+/
    m1/s1;
    QMUHWSZOWZSKBM-VLQCVTHLSA-N    		 C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=
    O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCC(F
    )(F)F)OC(C)(C)C; CC(C(C(=O)NC(CC1CCCCC1)
    C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCC(F)(F)F)O
    C(C)(C)C; C[C@@H](OC(C)(C)C)[C@H](NC(=O)
    OCC(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N
    [C@H](CO)C[C@@H]2CCNC2=O; C[CH](OC(C)(C)
    C)[CH](NC(=O)OCC(F)(F)F)C(=O)N[CH](CC1CC
    CCC1)C(=O)N[CH](CO)C[CH]2CCNC2=O; CC(C)(
    C)OC(C)C(NC(=O)OCC(F)(F)F)C(=O)NC(CC1CCC
    CC1)C(=O)NC(CC1CCNC1=O)CO    		 O-tert-butyl-N-[(2,2,2-trifluoroethoxy)carbonyl]-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
    13269
    A1ARL
    CHEMBL5595707    		 4 C12 H10 Cl N5 InChI=1S/C12H10ClN5/c1-18
    -12-8(6-16-18)11(14-7-15-
    12)17-10-5-3-2-4-9(10)13/
    h2-7H,1H3,(H,14,15,17);
    NCHJVZNFNABCPE-UHFFFAOYSA-N    		 Cn1c2c(cn1)c(ncn2)Nc3ccccc3Cl; Cn1ncc2c(
    Nc3ccccc3Cl)ncnc12; Clc1ccccc1Nc1ncnc2c1
    cnn2C    		 N-(2-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    13270
    A1ARM    		 1 C33 H52 N4 O7 InChI=1S/C33H52N4O7/c1-22
    (44-33(2,3)4)28(37-32(42)
    43-21-24-14-9-6-10-15-24)
    31(41)36-27(18-23-12-7-5-
    8-13-23)30(40)35-26(20-38
    )19-25-16-11-17-34-29(25)
    39/h6,9-10,14-15,22-23,25
    -28,38H,5,7-8,11-13,16-21
    H2,1-4H3,(H,34,39)(H,35,4
    0)(H,36,41)(H,37,42)/t22-
    ,25+,26-,27+,28+/m1/s1;
    JOVDNIMGMGAKPR-LSNQXMIESA-N    		 C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=
    O)N[C@@H](C[C@@H]2CCCNC2=O)CO)NC(=O)OCc3
    ccccc3)OC(C)(C)C; C[C@@H](OC(C)(C)C)[C@H
    ](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC
    2)C(=O)N[C@H](CO)C[C@@H]3CCCNC3=O; C[CH]
    (OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[
    CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCCNC3
    =O; CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CC
    CNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C; CC
    (C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC
    1CCCCC1)C(=O)NC(CC1CCCNC1=O)CO    		 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-L-alaninamide
    13271
    A1ARN    		 1 C25 H42 N4 O6 InChI=1S/C25H42N4O6/c1-13
    (2)35-23(34)28-19(24(3,4)
    5)22(33)29-11-16-17(25(16
    ,6)7)18(29)21(32)27-15(12
    -30)10-14-8-9-26-20(14)31
    /h13-19,30H,8-12H2,1-7H3,
    (H,26,31)(H,27,32)(H,28,3
    4)/t14-,15+,16-,17-,18-,1
    9+/m0/s1;
    BIZDOWIOVOPHRD-CABLIKTCSA-N    		 CC(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([
    C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO)C2(
    C)C)C(C)(C)C; CC(C)OC(=O)N[C@H](C(=O)N1C
    [C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H
    ]3CCNC3=O)C2(C)C)C(C)(C)C; CC1(C)C2C(C(=
    O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)C(NC(=O)O
    C(C)C)C(C)(C)C; CC(C)OC(=O)N[CH](C(=O)N1
    C[CH]2[CH]([CH]1C(=O)N[CH](CO)C[CH]3CCNC
    3=O)C2(C)C)C(C)(C)C; CC(C)OC(=O)NC(C(=O)
    N1CC2C(C1C(=O)NC(CC3CCNC3=O)CO)C2(C)C)C(
    C)(C)C    		 propan-2-yl {(2R)-1-[(1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
    13272
    A1ARO    		 2 C27 H31 F3 N4 O3 S InChI=1S/C27H31F3N4O3S/c1
    -33-14-11-19(12-15-33)32-
    23-7-4-8-25-22(23)16-20(3
    4(25)18-27(28,29)30)6-5-1
    3-31-24-10-9-21(38(3,35)3
    6)17-26(24)37-2/h4,7-10,1
    6-17,19,31-32H,11-15,18H2
    ,1-3H3;
    DOABMJPEKOGHQB-UHFFFAOYSA-N    		 CN1CCC(CC1)Nc2cccc3c2cc(n3CC(F)(F)F)C#CC
    Nc4ccc(cc4OC)S(=O)(=O)C; COc1cc(ccc1NCC#
    Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)[S
    ](C)(=O)=O; CN1CCC(Nc2cccc3n(CC(F)(F)F)c
    (C#CCNc4ccc(cc4OC)S(C)(=O)=O)cc23)CC1    		 2-{3-[4-(methanesulfonyl)-2-methoxyanilino]prop-1-yn-1-yl}-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indol-4-amine
    13273
    A1ARP
    CHEMBL5568405    		 2 C27 H34 N6 O3 S InChI=1S/C27H34N6O3S/c1-1
    6-23(37-15-29-16)19-7-5-1
    7(6-8-19)12-28-25(35)22-1
    1-20(34)13-32(22)26(36)24
    (27(2,3)4)33-14-21(30-31-
    33)18-9-10-18/h5-8,14-15,
    18,20,22,24,34H,9-13H2,1-
    4H3,(H,28,35)/t20-,22+,24
    -/m1/s1;
    KTXIDFFZCOJFLJ-JCTONOIOSA-N    		 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=
    O)[CH](n4cc(nn4)C5CC5)C(C)(C)C)cc2; Cc1c
    (scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(
    C)(C)C)n4cc(nn4)C5CC5)O; Cc1ncsc1c2ccc(C
    NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n4
    cc(nn4)C5CC5)C(C)(C)C)cc2; Cc1c(scn1)c2c
    cc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H
    ](C(C)(C)C)n4cc(nn4)C5CC5)O; Cc1ncsc1c1c
    cc(CNC(=O)C2CC(O)CN2C(=O)C(n2cc(nn2)C2CC
    2)C(C)(C)C)cc1    		 (4R)-1-[(2S)-2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
    13274
    A1ARR    		 1 C39 H53 N5 O8 InChI=1S/C39H53N5O8/c1-24
    (52-39(2,3)4)32(44-38(49)
    50-23-26-15-9-6-10-16-26)
    36(48)42-30(21-25-13-7-5-
    8-14-25)35(47)41-29(22-27
    -19-20-40-34(27)46)33(45)
    37-43-28-17-11-12-18-31(2
    8)51-37/h6,9-12,15-18,24-
    25,27,29-30,32-33,45H,5,7
    -8,13-14,19-23H2,1-4H3,(H
    ,40,46)(H,41,47)(H,42,48)
    (H,44,49)/t24-,27+,29-,30
    +,32?,33+/m1/s1;
    DHOWRRJRTFYLPH-RGDBQTIDSA-N    		 CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(
    CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C(O)c1nc2cc
    ccc2o1; C[CH](OC(C)(C)C)[CH](NC(=O)OCc1c
    cccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](C[
    CH]3CCNC3=O)[CH](O)c4oc5ccccc5n4; C[C@@H
    ](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O
    )N[C@@H](CC2CCCCC2)C(=O)N[C@H](C[C@@H]3C
    CNC3=O)[C@H](O)c4oc5ccccc5n4; CC(C(C(=O)
    NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C(c3nc4c
    cccc4o3)O)NC(=O)OCc5ccccc5)OC(C)(C)C; C[
    C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)
    N[C@@H](C[C@@H]2CCNC2=O)[C@@H](c3nc4cccc
    c4o3)O)NC(=O)OCc5ccccc5)OC(C)(C)C    		 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(1S,2R)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-cyclohexyl-L-alaninamide
    13275
    A1ARS    		 1 C32 H49 N5 O6 InChI=1S/C32H49N5O6/c1-21
    (43-32(2,3)4)27(37-31(41)
    42-20-23-13-9-6-10-14-23)
    30(40)36-26(17-22-11-7-5-
    8-12-22)29(39)35-25(19-33
    )18-24-15-16-34-28(24)38/
    h6,9-10,13-14,19,21-22,24
    -27,33H,5,7-8,11-12,15-18
    ,20H2,1-4H3,(H,34,38)(H,3
    5,39)(H,36,40)(H,37,41)/b
    33-19+/t21-,24+,25-,26+,2
    7+/m1/s1;
    YRSQXCWPRPMVOP-MOTKJPRDSA-N    		 CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=
    O)C=N)NC(=O)OCc3ccccc3)OC(C)(C)C; C[C@@H
    ](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)
    N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3C
    CNC3=O)C=N; CC(C)(C)OC(C)C(NC(=O)OCc1ccc
    cc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O
    )C=N; C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccc
    cc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](C[CH
    ]3CCNC3=O)C=N; [H]/N=C/[C@H](C[C@@H]1CCN
    C1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([
    C@@H](C)OC(C)(C)C)NC(=O)OCc3ccccc3    		 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
    13276
    A1ART    		 1 C27 H45 N5 O4 InChI=1S/C27H45N5O4/c1-25
    (2,3)12-18(33)31-21(26(4,
    5)6)24(36)32-14-17-19(27(
    17,7)8)20(32)23(35)30-16(
    13-28)11-15-9-10-29-22(15
    )34/h13,15-17,19-21,28H,9
    -12,14H2,1-8H3,(H,29,34)(
    H,30,35)(H,31,33)/b28-13+
    /t15-,16?,17-,19-,20-,21+
    /m0/s1;
    ZWZBCGQSKZHXNM-IULDCTEUSA-N    		 CC(C)(C)CC(=O)N[CH](C(=O)N1C[CH]2[CH]([C
    H]1C(=O)N[CH](C[CH]3CCNC3=O)C=N)C2(C)C)C
    (C)(C)C; CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C
    @H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CC
    NC3=O)C=N)C2(C)C)C(C)(C)C; CC1([C@@H]2[C
    @H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O
    )CC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)
    C=N)C; CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)
    N(CC21)C(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C;
    CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)CC(
    C)(C)C)C(=O)NC(CC3CCNC3=O)C=N)C    		 (1R,2S,5R)-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-N-{(1E,2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
    13277
    A1ARU    		 1 C26 H42 F3 N5 O5 InChI=1S/C26H42F3N5O5/c1-
    15(39-25(2,3)4)20(34-24(3
    8)26(27,28)29)23(37)33-19
    (12-16-8-6-5-7-9-16)22(36
    )32-18(14-30)13-17-10-11-
    31-21(17)35/h14-20,30H,5-
    13H2,1-4H3,(H,31,35)(H,32
    ,36)(H,33,37)(H,34,38)/b3
    0-14+/t15-,17+,18-,19+,20
    +/m1/s1;
    FADYJHKUUQIKCT-QWCXJYJXSA-N    		 CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=
    O)C=N)NC(=O)C(F)(F)F)OC(C)(C)C; C[C@@H](
    OC(C)(C)C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@
    @H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2
    =O)C=N; [H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC
    (=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@@H](C
    )OC(C)(C)C)NC(=O)C(F)(F)F; FC(F)(F)C(=O)
    NC(C(C)OC(C)(C)C)C(=O)NC(CC1CCCCC1)C(=O)
    NC(CC1CCNC1=O)C=N; C[CH](OC(C)(C)C)[CH](
    NC(=O)C(F)(F)F)C(=O)N[CH](CC1CCCCC1)C(=O
    )N[CH](C[CH]2CCNC2=O)C=N    		 O-tert-butyl-N-(trifluoroacetyl)-L-threonyl-3-cyclohexyl-N-{(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
    13278
    A1ARV    		 1 C9 H9 N O S InChI=1S/C9H9NOS/c11-9(12
    )7-2-1-3-8-6(7)4-5-10-8/h
    1-5,9-12H/t9-/m1/s1;
    IKCBAJPNSFJNFK-SECBINFHSA-N    		 O[CH](S)c1cccc2[nH]ccc12; c1cc(c2cc[nH]c
    2c1)[C@H](O)S; c1cc(c2cc[nH]c2c1)C(O)S;
    O[C@H](S)c1cccc2[nH]ccc12; OC(S)c1cccc2[
    NH]ccc12    		 (1H-indol-4-yl)methanol
    13279
    A1ARW    		 1 C20 H16 Cl2 N2 O S InChI=1S/C20H16Cl2N2OS/c2
    1-16-5-1-3-14(9-16)15-4-2
    -6-18(10-15)24(20(25)7-8-
    26)19-11-17(22)12-23-13-1
    9/h1-6,9-13,26H,7-8H2;
    UHCXVNHZHXURNS-UHFFFAOYSA-N    		 Clc1cc(cnc1)N(C(=O)CCS)c1cc(ccc1)c1cccc(
    Cl)c1; SCCC(=O)N(c1cccc(c1)c2cccc(Cl)c2)
    c3cncc(Cl)c3; c1cc(cc(c1)N(c2cc(cnc2)Cl)
    C(=O)CCS)c3cccc(c3)Cl    		 N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-3-sulfanylpropanamide
    13280
    A1ARX    		 1 C22 H18 Cl2 N2 O3 InChI=1S/C22H18Cl2N2O3/c1
    -29-22(28)9-8-21(27)26(20
    -12-18(24)13-25-14-20)19-
    7-3-5-16(11-19)15-4-2-6-1
    7(23)10-15/h2-7,10-14H,8-
    9H2,1H3;
    NVQIUHHJFOPJEQ-UHFFFAOYSA-N    		 COC(=O)CCC(=O)N(c1cccc(c1)c2cccc(c2)Cl)c
    3cc(cnc3)Cl; Clc1cc(cnc1)N(C(=O)CCC(=O)O
    C)c1cc(ccc1)c1cccc(Cl)c1; COC(=O)CCC(=O)
    N(c1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3    		 methyl 4-{[(1M)-3'-chloro[1,1'-biphenyl]-3-yl](5-chloropyridin-3-yl)amino}-4-oxobutanoate
    13281
    A1ARY    		 1 C19 H14 Cl2 N2 O2 S InChI=1S/C19H14Cl2N2O2S/c
    20-14-5-1-3-12(7-14)13-4-
    2-6-16(8-13)23(18(24)19(2
    5)26)17-9-15(21)10-22-11-
    17/h1-11,19,25-26H/t19-/m
    1/s1;
    IXEUTDXECAJRRN-LJQANCHMSA-N    		 O[CH](S)C(=O)N(c1cccc(c1)c2cccc(Cl)c2)c3
    cncc(Cl)c3; c1cc(cc(c1)N(c2cc(cnc2)Cl)C(
    =O)C(O)S)c3cccc(c3)Cl; O[C@H](S)C(=O)N(c
    1cccc(c1)c2cccc(Cl)c2)c3cncc(Cl)c3; Clc1
    cc(cnc1)N(C(=O)C(O)S)c1cc(ccc1)c1cccc(Cl
    )c1; c1cc(cc(c1)N(c2cc(cnc2)Cl)C(=O)[C@H
    ](O)S)c3cccc(c3)Cl    		 (2R)-N-[(1M)-3'-chloro[1,1'-biphenyl]-3-yl]-N-(5-chloropyridin-3-yl)-2-hydroxy-2-sulfanylacetamide
    13282
    A1ARZ    		 2 C28 H31 F3 N6 InChI=1S/C28H31F3N6/c1-27
    (2,18-32)26-10-9-21(17-34
    -26)33-13-5-6-22-16-23-24
    (35-20-11-14-36(3)15-12-2
    0)7-4-8-25(23)37(22)19-28
    (29,30)31/h4,7-10,16-17,2
    0,33,35H,11-15,19H2,1-3H3;
    ZEIVMOHWKJFVMK-UHFFFAOYSA-N    		 CN1CCC(Nc2cccc3n(CC(F)(F)F)c(C#CCNc4ccc(
    nc4)C(C)(C)C#N)cc23)CC1; CC(C)(C#N)c1ccc
    (cn1)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)NC4CCN
    (CC4)C; CN1CCC(CC1)Nc2cccc3n(CC(F)(F)F)c
    (cc23)C#CCNc4ccc(nc4)C(C)(C)C#N    		 2-methyl-2-{5-[(3-{4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl}prop-2-yn-1-yl)amino]pyridin-2-yl}propanenitrile
    13283
    A1AS0    		 1 C6 H9 N3 O2 Se InChI=1S/C6H9N3O2Se/c7-3(
    6(10)11)1-4-5(12)9-2-8-4/
    h2-3,12H,1,7H2,(H,8,9)(H,
    10,11)/t3-/m0/s1;
    ANMUHIJZJXWBFT-VKHMYHEASA-N    		 c1[nH]c(c(n1)[SeH])CC(C(=O)O)N; N[C@@H](
    Cc1[nH]cnc1[SeH])C(O)=O; c1[nH]c(c(n1)[S
    eH])C[C@@H](C(=O)O)N; NC(Cc1[NH]cnc1[SeH
    ])C(=O)O; N[CH](Cc1[nH]cnc1[SeH])C(O)=O    		 5-selanyl-L-histidine
    13284
    A1AS2    		 1 C27 H31 F4 N5 O3 InChI=1S/C27H31F4N5O3/c1-
    25(2,3)21(35-24(39)27(29,
    30)31)23(38)36-12-16-19(2
    6(16,4)5)20(36)22(37)34-1
    8(9-32)15-11-33-10-14-13(
    15)7-6-8-17(14)28/h6-11,1
    6,18-21,32H,12H2,1-5H3,(H
    ,34,37)(H,35,39)/b32-9+/t
    16-,18-,19-,20-,21-/m0/s1;
    DFYMRVZPPRYQEG-YNAVGRGSSA-N    		 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F
    )(F)F)C(=O)NC(C=N)c3cncc4c3cccc4F)C; [H]
    /N=C/[C@H](c1cncc2c1cccc2F)NC(=O)[C@@H]3
    [C@@H]4[C@@H](C4(C)C)CN3C(=O)[C@@H](C(C)
    (C)C)NC(=O)C(F)(F)F; CC(C)(C)[CH](NC(=O)
    C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[C
    H](C=N)c3cncc4c(F)cccc34)C2(C)C; CC1(C)C
    2C(C(=O)NC(C=N)c3cncc4c3cccc4F)N(CC21)C(
    =O)C(NC(=O)C(F)(F)F)C(C)(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=N)c3cncc4c(F)cccc34
    )C2(C)C    		 (1R,2S,5R)-N-[(1R)-1-(8-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    13285
    A1AS3    		 1 C27 H31 F4 N5 O3 InChI=1S/C27H31F4N5O3/c1-
    25(2,3)21(35-24(39)27(29,
    30)31)23(38)36-12-15-19(2
    6(15,4)5)20(36)22(37)34-1
    7(9-32)14-11-33-10-13-7-6
    -8-16(28)18(13)14/h6-11,1
    5,17,19-21,32H,12H2,1-5H3
    ,(H,34,37)(H,35,39)/b32-9
    +/t15-,17-,19-,20-,21+/m0
    /s1;
    AWTVASNPIYMKCD-QVWCVXCLSA-N    		 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F
    )(F)F)C(=O)NC(C=N)c3cncc4c3c(ccc4)F)C; [
    H]/N=C/[C@H](c1cncc2c1c(ccc2)F)NC(=O)[C@
    @H]3[C@@H]4[C@@H](C4(C)C)CN3C(=O)[C@H](C
    (C)(C)C)NC(=O)C(F)(F)F; CC1(C)C2C(C(=O)N
    C(C=N)c3cncc4cccc(F)c43)N(CC21)C(=O)C(NC
    (=O)C(F)(F)F)C(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=N)c3cncc4cccc(F)c34)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=N)c3cncc4cccc(F
    )c34)C2(C)C    		 (1R,2S,5R)-N-[(1R)-1-(5-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    13286
    A1AS4    		 1 C6 H7 B N2 O2 InChI=1S/C6H7BN2O2/c8-4-6
    -5(7(10)11)2-1-3-9-6/h1-4
    ,8,10-11H/b8-4+;
    JZTVZSLWTFBPJZ-XBXARRHUSA-N    		 N=Cc1ncccc1B(O)O; OB(O)c1cccnc1C=N; B(c1
    cccnc1C=N)(O)O; [H]/N=C/c1c(cccn1)B(O)O    		 [2-(iminomethyl)pyridin-3-yl]boronic acid
    13287
    A1AS5    		 1 C15 H19 Cl F N5 O2 InChI=1S/C15H19ClFN5O2/c1
    6-11-4-3-10(6-12(11)17)21
    -14(24)9-2-1-5-22(8-9)13(
    23)7-20-15(18)19/h3-4,6,9
    H,1-2,5,7-8H2,(H,21,24)(H
    4,18,19,20)/t9-/m0/s1;
    NBLPJIDEKHAZOD-VIFPVBQESA-N    		 c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)CNC(=N)N)
    F)Cl; NC(=N)NCC(=O)N1CCC[CH](C1)C(=O)Nc2
    ccc(Cl)c(F)c2; [H]/N=C(/N)\NCC(=O)N1CCC[
    C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl; O=C(CNC(
    =N)N)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1; NC
    (=N)NCC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl
    )c(F)c2    		 (3S)-1-(N-carbamimidoylglycyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
    13288
    A1AS6
    CHEMBL4176281    		 42 C24 H19 Cl N4 O5 S3 InChI=1S/C24H19ClN4O5S3/c
    25-22-11-12-23(35-22)37(3
    2,33)29-18-7-10-21-20(13-
    18)27-24(34-21)16-3-5-17(
    6-4-16)28-36(30,31)19-8-1
    -15(14-26)2-9-19/h1-13,28
    -29H,14,26H2;
    VBUCAAQVTLWTNJ-UHFFFAOYSA-N    		 c1cc(ccc1CN)S(=O)(=O)Nc2ccc(cc2)c3nc4cc(
    ccc4o3)NS(=O)(=O)c5ccc(s5)Cl; O=S(=O)(Nc
    1ccc2oc(nc2c1)c1ccc(NS(=O)(=O)c2ccc(CN)c
    c2)cc1)c1ccc(Cl)s1; NCc1ccc(cc1)[S](=O)(
    =O)Nc2ccc(cc2)c3oc4ccc(N[S](=O)(=O)c5sc(
    Cl)cc5)cc4n3    		 N-(2-{4-[4-(aminomethyl)benzene-1-sulfonamido]phenyl}-1,3-benzoxazol-5-yl)-5-chlorothiophene-2-sulfonamide
    13289
    A1AS8    		 1 C20 H29 Cl F N7 O2 InChI=1S/C20H29ClFN7O2/c2
    1-16-4-3-15(12-17(16)22)2
    6-18(30)14-2-1-6-29(13-14
    )20(31)28-10-8-27(9-11-28
    )7-5-25-19(23)24/h3-4,12,
    14H,1-2,5-11,13H2,(H,26,3
    0)(H4,23,24,25)/t14-/m0/s
    1;
    FUFZIHQUAXSDER-AWEZNQCLSA-N    		 c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)N3CCN(CC3
    )CCNC(=N)N)F)Cl; NC(=N)NCCN1CCN(CC1)C(=O
    )N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3; NC(
    =N)NCCN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O
    )Nc3ccc(Cl)c(F)c3; [H]/N=C(/N)\NCCN1CCN(
    CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3
    )F)Cl; Clc1ccc(cc1F)NC(=O)C1CCCN(C1)C(=O
    )N1CCN(CCNC(=N)N)CC1    		 (3S)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
    13290
    A1ASA    		 1 C27 H31 F4 N5 O3 InChI=1S/C27H31F4N5O3/c1-
    25(2,3)21(35-24(39)27(29,
    30)31)23(38)36-12-17-19(2
    6(17,4)5)20(36)22(37)34-1
    8(9-32)16-11-33-10-13-8-1
    4(28)6-7-15(13)16/h6-11,1
    7-21,32H,12H2,1-5H3,(H,34
    ,37)(H,35,39)/b32-9+/t17-
    ,18-,19-,20-,21+/m0/s1;
    LPNWBBGLZQWXEM-YARYPQEGSA-N    		 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=N)c3cncc4c
    c(F)ccc34)C2(C)C; CC1(C)C2C(C(=O)NC(C=N)
    c3cncc4cc(F)ccc43)N(CC21)C(=O)C(NC(=O)C(
    F)(F)F)C(C)(C)C; CC1(C2C1C(N(C2)C(=O)C(C
    (C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(C=N)c3cnc
    c4c3ccc(c4)F)C; CC(C)(C)[CH](NC(=O)C(F)(
    F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C=
    N)c3cncc4cc(F)ccc34)C2(C)C; [H]/N=C/[C@H
    ](c1cncc2c1ccc(c2)F)NC(=O)[C@@H]3[C@@H]4
    [C@@H](C4(C)C)CN3C(=O)[C@H](C(C)(C)C)NC(
    =O)C(F)(F)F    		 (1R,2S,5R)-N-[(1R)-1-(7-fluoroisoquinolin-4-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    13291
    A1ASB    		 6 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(2)
    4(5)6-7/h3,7H,1-2H3,(H2,5
    ,6);
    JHRDEHLFNLLCQS-UHFFFAOYSA-N    		 [H]/N=C(/C(C)C)\NO; CC(C)C(=N)NO (1Z)-N-hydroxy-2-methylpropanimidamide
    13292
    A1ASC    		 3 C29 H35 N3 O4 InChI=1S/C29H35N3O4/c1-3-
    7-22-20-26(33)36-28-23(22
    )11-12-25(35-19-18-31-16-
    14-30(2)15-17-31)27(28)29
    (34)32-13-6-9-21-8-4-5-10
    -24(21)32/h4-5,8,10-12,20
    H,3,6-7,9,13-19H2,1-2H3;
    LNTXOIHSBUUKNJ-UHFFFAOYSA-N    		 CN1CCN(CC1)CCOc1ccc2c(OC(=O)C=C2CCC)c1C(
    =O)N1CCCc2ccccc21; CCCC1=CC(=O)Oc2c1ccc(
    c2C(=O)N3CCCc4c3cccc4)OCCN5CCN(CC5)C; CC
    CC1=CC(=O)Oc2c1ccc(OCCN3CCN(C)CC3)c2C(=O
    )N4CCCc5ccccc45    		 8-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-4-propyl-2H-1-benzopyran-2-one;
    topobexin
    13293
    A1ASD    		 3 C24 H25 N O5 InChI=1S/C24H25NO5/c1-4-8
    -16-13-20(26)30-23-21(16)
    18(28-2)14-19(29-3)22(23)
    24(27)25-12-7-10-15-9-5-6
    -11-17(15)25/h5-6,9,11,13
    -14H,4,7-8,10,12H2,1-3H3;
    LRPUQCTZOSTSGL-UHFFFAOYSA-N    		 CCCC1=CC(=O)Oc2c(C(=O)N3CCCc4ccccc34)c(O
    C)cc(OC)c12; CCCC1=CC(=O)Oc2c1c(cc(c2C(=
    O)N3CCCc4c3cccc4)OC)OC; COc1cc(OC)c(c2OC
    (=O)C=C(CCC)c21)C(=O)N1CCCc2ccccc21    		 8-(3,4-dihydroquinoline-1(2H)-carbonyl)-5,7-dimethoxy-4-propyl-2H-1-benzopyran-2-one;
    BNS22
    13294
    A1ASE    		 3 C24 H25 N O5 InChI=1S/C24H25NO5/c1-2-6
    -17-15-21(27)30-23-18(17)
    10-11-20(29-14-13-26)22(2
    3)24(28)25-12-5-8-16-7-3-
    4-9-19(16)25/h3-4,7,9-11,
    15,26H,2,5-6,8,12-14H2,1H
    3;
    HGTXNVIQKNDWLH-UHFFFAOYSA-N    		 CCCC1=CC(=O)Oc2c1ccc(c2C(=O)N3CCCc4c3ccc
    c4)OCCO; CCCC1=CC(=O)Oc2c1ccc(OCCO)c2C(=
    O)N3CCCc4ccccc34; OCCOc1ccc2c(OC(=O)C=C2
    CCC)c1C(=O)N1CCCc2ccccc21    		 8-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-(2-hydroxyethoxy)-4-propyl-2H-1-benzopyran-2-one;
    obex 5c
    13295
    A1ASF    		 1 C6 H2 N8 O4 S InChI=1S/C6H2N8O4S/c15-14
    (16)5-1(10-17-12-5)3-7-4(
    9-8-3)2-6(19)13-18-11-2/h
    (H,13,19)(H,7,8,9);
    DTRNBHKJXJWUPL-UHFFFAOYSA-N    		 c1(c(non1)[N+](=O)[O-])c2[nH]nc(n2)c3c(n
    on3)S; Sc1nonc1c1n[NH]c(n1)c1nonc1[N+]([
    O-])=O; [O-][N+](=O)c1nonc1c2[nH]nc(n2)c
    3nonc3S    		 4-[5-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1,2,5-oxadiazol-3-yl]-1~{H}-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol
    13296
    A1ASG    		 1 C27 H32 F3 N5 O3 InChI=1S/C27H32F3N5O3/c1-
    25(2,3)21(34-24(38)27(28,
    29)30)23(37)35-13-17-19(2
    6(17,4)5)20(35)22(36)33-1
    8(10-31)16-12-32-11-14-8-
    6-7-9-15(14)16/h6-12,17-2
    1,31H,13H2,1-5H3,(H,33,36
    )(H,34,38)/b31-10+/t17-,1
    8-,19-,20-,21-/m0/s1;
    QLSWGUKDGFCWGV-YMOWFGOVSA-N    		 CC1(C)C2C(C(=O)NC(C=N)c3cncc4ccccc43)N(C
    C21)C(=O)C(NC(=O)C(F)(F)F)C(C)(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=N)c3cncc4cccc
    c34)C2(C)C; [H]/N=C/[C@H](c1cncc2c1cccc2
    )NC(=O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN3C(
    =O)[C@@H](C(C)(C)C)NC(=O)C(F)(F)F; CC1(C
    2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F
    )C(=O)NC(C=N)c3cncc4c3cccc4)C; CC(C)(C)[
    CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH
    ]1C(=O)N[CH](C=N)c3cncc4ccccc34)C2(C)C    		 (1R,2S,5R)-N-[(1R)-2-imino-1-(isoquinolin-4-yl)ethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-D-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    13297
    A1ASH    		 1 C23 H29 F4 N5 O3 InChI=1S/C23H29F4N5O3/c1-
    21(2,3)17(31-20(35)23(25,
    26)27)19(34)32-10-13-15(2
    2(13,4)5)16(32)18(33)30-1
    4(7-28)11-6-12(24)9-29-8-
    11/h6-9,13-17,28H,10H2,1-
    5H3,(H,30,33)(H,31,35)/b2
    8-7+/t13-,14-,15-,16-,17+
    /m0/s1;
    MTZVAELPSBTCAH-CWJTTXGOSA-N    		 CC1(C)C2C(C(=O)NC(C=N)c3cc(F)cnc3)N(CC21
    )C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C; CC1(C2C
    1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C
    (=O)NC(C=N)c3cc(cnc3)F)C; CC(C)(C)[CH](N
    C(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=
    O)N[CH](C=N)c3cncc(F)c3)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=N)c3cncc(F)c3)C2(C
    )C; [H]/N=C/[C@H](c1cc(cnc1)F)NC(=O)[C@@
    H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(
    C)(C)C)NC(=O)C(F)(F)F    		 (1R,2S,5S)-N-[(1R)-1-(5-fluoropyridin-3-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    13298
    A1ASI    		 1 C21 H15 Cl3 N4 O InChI=1S/C21H15Cl3N4O/c1-
    27-12-14-5-15(23)8-19(21(
    14)26-27)13-3-2-4-17(6-13
    )28(20(29)9-22)18-7-16(24
    )10-25-11-18/h2-8,10-12H,
    9H2,1H3;
    KMKZQJGRAWPDKO-UHFFFAOYSA-N    		 Cn1cc2cc(Cl)cc(c3cccc(c3)N(C(=O)CCl)c4cn
    cc(Cl)c4)c2n1; Cn1cc2cc(cc(c2n1)c3cccc(c
    3)N(c4cc(cnc4)Cl)C(=O)CCl)Cl; Clc1cc(cnc
    1)N(C(=O)CCl)c1cccc(c1)c1cc(Cl)cc2cn(C)n
    c12    		 2-chloro-N-[(3P)-3-(5-chloro-2-methyl-2H-indazol-7-yl)phenyl]-N-(5-chloropyridin-3-yl)acetamide
    13299
    A1ASJ    		 1 C23 H29 Cl F3 N5 O3 InChI=1S/C23H29ClF3N5O3/c
    1-21(2,3)17(31-20(35)23(2
    5,26)27)19(34)32-10-13-15
    (22(13,4)5)16(32)18(33)30
    -14(7-28)11-6-12(24)9-29-
    8-11/h6-9,13-17,28H,10H2,
    1-5H3,(H,30,33)(H,31,35)/
    b28-7+/t13-,14-,15-,16-,1
    7+/m0/s1;
    SJPWKKFKNRSNEV-CWJTTXGOSA-N    		 [H]/N=C/[C@H](c1cc(cnc1)Cl)NC(=O)[C@@H]2
    [C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(
    C)C)NC(=O)C(F)(F)F; CC1(C)C2C(C(=O)NC(C=
    N)c3cc(Cl)cnc3)N(CC21)C(=O)C(NC(=O)C(F)(
    F)F)C(C)(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C)
    (C)C)NC(=O)C(F)(F)F)C(=O)NC(C=N)c3cc(cnc
    3)Cl)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=N)
    c3cncc(Cl)c3)C2(C)C; CC(C)(C)[CH](NC(=O)
    C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[C
    H](C=N)c3cncc(Cl)c3)C2(C)C    		 (1R,2S,5S)-N-[(1R)-1-(5-chloropyridin-3-yl)-2-iminoethyl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    13300
    A1ASK
    CHEMBL5592575    		 4 C12 H19 N3 S InChI=1S/C12H19N3S/c1-10-
    5-4-6-11(9-10)14-12(16)13
    -7-8-15(2)3/h4-6,9H,7-8H2
    ,1-3H3,(H2,13,14,16);
    UJWWMHIPDGVAFU-UHFFFAOYSA-N    		 CN(C)CCNC(=S)Nc1cccc(C)c1; Cc1cccc(c1)NC
    (=S)NCCN(C)C; S=C(Nc1cc(C)ccc1)NCCN(C)C    		 N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)thiourea
    13301
    A1ASL
    CHEMBL1874417    		 1 C14 H15 N5 InChI=1S/C14H15N5/c1-9-4-
    5-12(10(2)6-9)17-13-7-11(
    3)16-14-18-15-8-19(13)14/
    h4-8,17H,1-3H3;
    GVIZORPSBMMNBL-UHFFFAOYSA-N    		 Cc1ccc(Nc2cc(C)nc3nncn23)c(C)c1; Cc1ccc(
    c(c1)C)Nc2cc(nc3n2cnn3)C    		 (4R)-N-(2,4-dimethylphenyl)-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
    13302
    A1ASM    		 1 C24 H35 N O4 InChI=1S/C24H35NO4/c26-22
    -14-13-21(18-23(22)27)24(
    28)19-25-15-7-1-2-8-16-29
    -17-9-6-12-20-10-4-3-5-11
    -20/h3-5,10-11,13-14,18,2
    4-28H,1-2,6-9,12,15-17,19
    H2/t24-/m0/s1;
    PTCUGZHAMATNBH-DEOSSOPVSA-N    		 c1ccc(cc1)CCCCOCCCCCCNCC(c2ccc(c(c2)O)O)
    O; O[CH](CNCCCCCCOCCCCc1ccccc1)c2ccc(O)c
    (O)c2; O[C@@H](CNCCCCCCOCCCCc1ccccc1)c2c
    cc(O)c(O)c2; Oc1ccc(cc1O)C(O)CNCCCCCCOCC
    CCc1ccccc1; c1ccc(cc1)CCCCOCCCCCCNC[C@@H
    ](c2ccc(c(c2)O)O)O    		 4-[(1R)-1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl]benzene-1,2-diol
    13303
    A1ASN    		 2 C31 H34 N2 O3 InChI=1S/C31H34N2O3/c1-2-
    16-32-19-22(20-32)21-36-2
    7-11-8-23(9-12-27)29-28-1
    3-10-26(34)17-25(28)18-31
    (14-15-31)33(29)30(35)24-
    6-4-3-5-7-24/h3-13,17,22,
    29,34H,2,14-16,18-21H2,1H
    3/t29-/m1/s1;
    LOIMCQIANZASAV-GDLZYMKVSA-N    		 CCCN1CC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N3
    C(=O)c6ccccc6)CC5)O; CCCN1CC(COc2ccc(cc2
    )[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)cc
    c36)C1; CCCN1CC(COc2ccc(cc2)[CH]3N(C(=O)
    c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1; CCCN1C
    C(C1)COc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C
    (=O)c6ccccc6)CC5)O; CCCN1CC(C1)COc1ccc(c
    c1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1    		 [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)methoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    13304
    A1ASO    		 1 C24 H18 Cl F3 N4 O2 InChI=1S/C24H18ClF3N4O2/c
    25-19-6-1-2-7-21(19)32(14
    -16-4-3-5-18(33)12-16)23(
    34)30-20-13-17(24(26,27)2
    8)8-9-22(20)31-11-10-29-1
    5-31/h1-13,15,33H,14H2,(H
    ,30,34);
    QAEDWVBUJDPWKV-UHFFFAOYSA-N    		 Oc1cccc(CN(C(=O)Nc2cc(ccc2n3ccnc3)C(F)(F
    )F)c4ccccc4Cl)c1; c1ccc(c(c1)N(Cc2cccc(c
    2)O)C(=O)Nc3cc(ccc3n4ccnc4)C(F)(F)F)Cl;
    Clc1ccccc1N(Cc1cccc(O)c1)C(=O)Nc1cc(ccc1
    n1ccnc1)C(F)(F)F    		 N-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
    13305
    A1ASP    		 1 C18 H13 Cl F3 N3 O InChI=1S/C18H13ClF3N3O/c1
    9-14-4-2-1-3-12(14)9-17(2
    6)24-15-10-13(18(20,21)22
    )5-6-16(15)25-8-7-23-11-2
    5/h1-8,10-11H,9H2,(H,24,2
    6);
    VFTRRHXKNVCNBV-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Cc3ccccc3C
    l)c1; c1ccc(c(c1)CC(=O)Nc2cc(ccc2n3ccnc3
    )C(F)(F)F)Cl; Clc1ccccc1CC(=O)Nc1cc(ccc1
    n1ccnc1)C(F)(F)F    		 2-(2-chlorophenyl)-N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
    13306
    A1ASQ    		 1 C19 H16 Cl F3 N4 O InChI=1S/C19H16ClF3N4O/c2
    0-8-7-13-3-1-2-4-15(13)25
    -18(28)26-16-11-14(19(21,
    22)23)5-6-17(16)27-10-9-2
    4-12-27/h1-6,9-12H,7-8H2,
    (H2,25,26,28);
    GSLBVRNWVUGBKJ-UHFFFAOYSA-N    		 c1ccc(c(c1)CCCl)NC(=O)Nc2cc(ccc2n3ccnc3)
    C(F)(F)F; FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)
    Nc3ccccc3CCCl)c1; ClCCc1ccccc1NC(=O)Nc1c
    c(ccc1n1ccnc1)C(F)(F)F    		 N-[2-(2-chloroethyl)phenyl]-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
    13307
    A1ASR    		 1 C17 H12 Cl F3 N4 O InChI=1S/C17H12ClF3N4O/c1
    8-12-3-1-2-4-13(12)23-16(
    26)24-14-9-11(17(19,20)21
    )5-6-15(14)25-8-7-22-10-2
    5/h1-10H,(H2,23,24,26);
    XDDGRKTVTLIZJR-UHFFFAOYSA-N    		 c1ccc(c(c1)NC(=O)Nc2cc(ccc2n3ccnc3)C(F)(
    F)F)Cl; FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Nc
    3ccccc3Cl)c1; Clc1ccccc1NC(=O)Nc1cc(ccc1
    n1ccnc1)C(F)(F)F    		 N-(2-chlorophenyl)-N'-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea
    13308
    A1ASS    		 1 C15 H14 F3 N3 O InChI=1S/C15H14F3N3O/c16-
    15(17,18)11-4-5-13(21-7-6
    -19-9-21)12(8-11)20-14(22
    )10-2-1-3-10/h4-10H,1-3H2
    ,(H,20,22);
    BYMJBQWJAXDGIX-UHFFFAOYSA-N    		 FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)C3CCC3)c1;
    c1cc(c(cc1C(F)(F)F)NC(=O)C2CCC2)n3ccnc3
    ; FC(F)(F)c1cc(NC(=O)C2CCC2)c(cc1)n1ccnc
    1    		 N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
    13309
    A1AST    		 1 C23 H21 Cl N2 O2 InChI=1S/C23H21ClN2O2/c24
    -21-9-2-1-5-16(21)10-11-2
    2(27)26-15-19-13-17-6-3-8
    -20(23(17)28-19)18-7-4-12
    -25-14-18/h1-9,12,14,19H,
    10-11,13,15H2,(H,26,27)/t
    19-/m0/s1;
    LZBMDZKYOXRUPA-IBGZPJMESA-N    		 c1ccc(c(c1)CCC(=O)NC[C@@H]2Cc3cccc(c3O2)
    c4cccnc4)Cl; c1ccc(c(c1)CCC(=O)NCC2Cc3cc
    cc(c3O2)c4cccnc4)Cl; Clc1ccccc1CCC(=O)NC
    [CH]2Cc3cccc(c4cccnc4)c3O2; Clc1ccccc1CC
    C(=O)NCC1Cc2cccc(c2O1)c1cccnc1; Clc1cccc
    c1CCC(=O)NC[C@@H]2Cc3cccc(c4cccnc4)c3O2    		 3-(2-chlorophenyl)-N-{[(2S,7M)-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
    13310
    A1ASU    		 1 C19 H16 N4 O S InChI=1S/C19H16N4OS/c1-13
    -21-18(12-25-13)14-3-7-16
    (8-4-14)23-19(11-20-22-23
    )15-5-9-17(24-2)10-6-15/h
    3-12H,1-2H3;
    RMUUJAGEOBVVMZ-UHFFFAOYSA-N    		 Cc1nc(cs1)c2ccc(cc2)n3c(cnn3)c4ccc(cc4)O
    C; COc1ccc(cc1)c2cnnn2c3ccc(cc3)c4csc(C)
    n4; Cc1nc(cs1)c1ccc(cc1)n1nncc1c1ccc(OC)
    cc1    		 5-(4-methoxyphenyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,3-triazole
    13311
    A1ASV
    CHEMBL1520934    		 1 C15 H16 F3 N3 O InChI=1S/C15H16F3N3O/c1-1
    4(2,3)13(22)20-11-8-10(15
    (16,17)18)4-5-12(11)21-7-
    6-19-9-21/h4-9H,1-3H3,(H,
    20,22);
    WCZICFAQRFQPAP-UHFFFAOYSA-N    		 CC(C)(C)C(=O)Nc1cc(ccc1n2ccnc2)C(F)(F)F;
    CC(C)(C)C(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F    		 N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
    13312
    A1ASW
    CHEMBL1198612    		 1 C19 H21 N5 O InChI=1S/C19H21N5O/c1-23-
    10-12-24(13-11-23)18-16-4
    -2-3-5-17(16)21-19(22-18)
    20-14-6-8-15(25)9-7-14/h2
    -9,25H,10-13H2,1H3,(H,20,
    21,22);
    VTHMRLOUPKJVSL-UHFFFAOYSA-N    		 CN1CCN(CC1)c1nc(Nc2ccc(O)cc2)nc2ccccc12;
    CN1CCN(CC1)c2c3ccccc3nc(n2)Nc4ccc(cc4)O
    ; CN1CCN(CC1)c2nc(Nc3ccc(O)cc3)nc4ccccc2
    4    		 4-{[4-(4-methylpiperazin-1-yl)quinazolin-2-yl]amino}phenol
    13313
    A1ASX    		 1 C20 H23 N5 O InChI=1S/C20H23N5O/c1-14-
    13-25(12-4-11-21-14)19-17
    -5-2-3-6-18(17)23-20(24-1
    9)22-15-7-9-16(26)10-8-15
    /h2-3,5-10,14,21,26H,4,11
    -13H2,1H3,(H,22,23,24)/t1
    4-/m0/s1;
    MZXNOYZAEVMSBY-AWEZNQCLSA-N    		 C[CH]1CN(CCCN1)c2nc(Nc3ccc(O)cc3)nc4cccc
    c24; C[C@H]1CN(CCCN1)c2c3ccccc3nc(n2)Nc4
    ccc(cc4)O; CC1CN(CCCN1)c2c3ccccc3nc(n2)N
    c4ccc(cc4)O; Oc1ccc(cc1)Nc1nc(c2ccccc2n1
    )N1CCCNC(C)C1; C[C@H]1CN(CCCN1)c2nc(Nc3c
    cc(O)cc3)nc4ccccc24    		 4-({4-[(3S)-3-methyl-1,4-diazepan-1-yl]quinazolin-2-yl}amino)phenol
    13314
    A1ASY    		 1 C23 H30 N6 InChI=1S/C23H30N6/c1-16(2
    )28-11-13-29(14-12-28)22-
    19-5-3-4-6-21(19)26-23(27
    -22)25-18-7-8-20-17(15-18
    )9-10-24-20/h7-10,15-16,2
    4H,3-6,11-14H2,1-2H3,(H,2
    5,26,27);
    JEHYYKGFZHZHPC-UHFFFAOYSA-N    		 CC(C)N1CCN(CC1)c1nc(Nc2cc3cc[NH]c3cc2)nc
    2CCCCc12; CC(C)N1CCN(CC1)c2nc(Nc3ccc4[nH
    ]ccc4c3)nc5CCCCc25; CC(C)N1CCN(CC1)c2c3c
    (nc(n2)Nc4ccc5c(c4)cc[nH]5)CCCC3    		 N-(1H-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
    13315
    A1ASZ    		 1 C6 H9 N3 O2 S InChI=1S/C6H9N3O2S/c7-3(6
    (10)11)1-4-5(12)9-2-8-4/h
    2-3,12H,1,7H2,(H,8,9)(H,1
    0,11)/t3-/m0/s1;
    WBSBVAGWUGLYEZ-VKHMYHEASA-N    		 c1[nH]c(c(n1)C[C@@H](C(=O)O)N)S; N[CH](C
    c1nc[nH]c1S)C(O)=O; N[C@H](Cc1nc[nH]c1S)
    C(O)=O; Sc1[NH]cnc1CC(N)C(=O)O; c1[nH]c(
    c(n1)CC(C(=O)O)N)S    		 5-sulfanyl-L-histidine
    13316
    A1AT0
    CHEMBL712
    DB01125    		 1 C16 H12 O3 InChI=1S/C16H12O3/c1-19-1
    1-8-6-10(7-9-11)14-15(17)
    12-4-2-3-5-13(12)16(14)18
    /h2-9,14H,1H3;
    XRCFXMGQEVUZFC-UHFFFAOYSA-N    		 COc1ccc(cc1)C2C(=O)c3ccccc3C2=O; COc1ccc
    (cc1)C1C(=O)c2ccccc2C1=O    		 anisindione;
    2-(4-methoxyphenyl)-1H-indene-1,3(2H)-dione
    13317
    A1AT1    		 1 C31 H40 O3 InChI=1S/C31H40O3/c1-22(2
    )12-9-13-23(3)14-10-15-24
    (4)16-11-17-25(5)20-21-31
    -29(33)27-19-8-7-18-26(27
    )28(32)30(31,6)34-31/h7-8
    ,12,14,16,18-20H,9-11,13,
    15,17,21H2,1-6H3/b23-14+,
    24-16+,25-20+/t30-,31+/m0
    /s1;
    TUZHANAISKEZFG-YNKDMHFFSA-N    		 CC(=CCCC(=CCCC(=CCCC(=CCC12C(=O)c3ccccc3
    C(=O)C1(O2)C)C)C)C)C; CC(C)=CCC/C(C)=C/C
    C/C(C)=C/CC\C(C)=C\C[C@]12O[C@@]1(C)C(=O
    )c3ccccc3C2=O; CC(C)=CCCC(C)=CCCC(C)=CCC
    C(C)=CC[C]12O[C]1(C)C(=O)c3ccccc3C2=O; C
    /C(C)=C\CCC(\C)=C\CCC(\C)=C\CCC(\C)=C\CC
    12OC2(C)C(=O)c2ccccc2C1=O; CC(=CCC/C(=C/
    CC/C(=C/CC/C(=C/C[C@@]12C(=O)c3ccccc3C(=
    O)[C@@]1(O2)C)/C)/C)/C)C    		 (1aR,7aS)-1a-methyl-7a-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione;
    menaquinone-4 epoxide
    13318
    A1AT4    		 1 C32 H42 N10 O17 P2 InChI=1S/C32H42N10O17P2/c
    1-12-5-15-16(6-13(12)2)42
    (20-4-3-14(37-20)31(49)50
    )22-28(38-32(51)39-29(22)
    48)40(15)7-17(43)23(45)18
    (44)8-56-60(52,53)59-61(5
    4,55)57-9-19-24(46)25(47)
    30(58-19)41-11-36-21-26(3
    3)34-10-35-27(21)41/h5-6,
    10-11,14,17-20,23-25,30,3
    7-38,43-47H,3-4,7-9H2,1-2
    H3,(H,49,50)(H,52,53)(H,5
    4,55)(H2,33,34,35)(H,39,4
    8,51)/q-1/p+1/t14-,17-,18
    +,19+,20+,23-,24+,25+,30+
    /m0/s1;
    KGPZLGGVDVHUOI-XXWLTQMFSA-O    		 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[
    C@@H]3O)n4cnc5c(N)ncnc45)C6=C([N+]([C@@H
    ]7CC[C@H](N7)C(O)=O)c2cc1C)C(=O)NC(=O)[N
    H-]6; Cc1cc2c(cc1C)[N+](C3=C(N2C[C@@H]([
    C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]
    4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)
    O)O)O)O)[NH-]C(=O)NC3=O)[C@@H]7CC[C@H](N
    7)C(=O)O; Cc1cc2c(cc1C)[N+](C3=C(N2CC(C(
    C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6
    c5ncnc6N)O)O)O)O)O)[NH-]C(=O)NC3=O)C7CCC
    (N7)C(=O)O; Cc1cc2N(C[CH](O)[CH](O)[CH](
    O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([C
    H](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C([N+]([
    CH]7CC[CH](N7)C(O)=O)c2cc1C)C(=O)NC(=O)[
    NH-]6    		 (2~{S},5~{R})-5-[10-[(2~{S},3~{S},4~{R})-5-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-5-yl]pyrrolidine-2-carboxylic acid
    13319
    A1AT6
    CHEMBL1423103    		 1 C9 H9 N O2 InChI=1S/C9H9NO2/c11-9(12
    )8-5-6-3-1-2-4-7(6)10-8/h
    1-4,8,10H,5H2,(H,11,12)/t
    8-/m0/s1;
    QNRXNRGSOJZINA-QMMMGPOBSA-N    		 c1ccc2c(c1)CC(N2)C(=O)O; OC(=O)[CH]1Cc2c
    cccc2N1; c1ccc2c(c1)C[C@H](N2)C(=O)O; O=
    C(O)C1Cc2ccccc2N1; OC(=O)[C@@H]1Cc2ccccc
    2N1    		 (2S)-2,3-dihydro-1H-indole-2-carboxylic acid
    13320
    A1AT7    		 0 C11 H11 N O2 InChI=1S/C11H11NO2/c1-7-2
    -3-9-8(6-7)4-5-12-10(9)11
    (13)14/h2-6,10,12H,1H3,(H
    ,13,14)/t10-/m0/s1;
    FCHBSZDESRMLKI-JTQLQIEISA-N    		 Cc1ccc2c(c1)C=CNC2C(=O)O; Cc1ccc2c(c1)C=
    CN[C@@H]2C(=O)O; Cc1ccc2[C@H](NC=Cc2c1)C
    (O)=O; O=C(O)C1NC=Cc2cc(C)ccc21; Cc1ccc2
    [CH](NC=Cc2c1)C(O)=O    		 (1S)-6-methyl-1,2-dihydroisoquinoline-1-carboxylic acid
    13321
    A1AT8    		 1 C30 H43 N8 O18 P3 InChI=1S/C30H43N8O18P3/c1
    -30(2,25(43)28(44)34-9-8-
    20(40)32-10-11-33-21(41)1
    2-18(39)17-6-4-3-5-7-17)1
    4-53-59(50,51)56-58(48,49
    )52-13-19-24(55-57(45,46)
    47)23(42)29(54-19)38-16-3
    7-22-26(31)35-15-36-27(22
    )38/h3-7,15-16,19,23-25,2
    9,42-43H,8-14H2,1-2H3,(H,
    32,40)(H,33,41)(H,34,44)(
    H,48,49)(H,50,51)(H2,31,3
    5,36)(H2,45,46,47)/t19-,2
    3-,24-,25+,29-/m1/s1;
    DMKCDUQHKCJISD-FUEUKBNZSA-N    		 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)n2cnc3c(
    N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)
    CC(=O)c4ccccc4; O=C(CC(=O)NCCNC(=O)CCNC(
    =O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(
    n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)c1cccc
    c1; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O
    1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCC
    C(=O)NCCNC(=O)CC(=O)c4ccccc4)O; CC(C)(CO
    P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C
    @@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H
    ](C(=O)NCCC(=O)NCCNC(=O)CC(=O)c4ccccc4)O
    ; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[
    CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)n
    cnc23)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CC(=O
    )c4ccccc4    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(3-oxo-3-phenylpropanamido)ethyl]amino}propyl)amino]butyl dihydrogen diphosphate
    13322
    A1AT9    		 1 C32 H47 N8 O19 P3 InChI=1S/C32H47N8O19P3/c1
    -31(2,26(44)29(45)36-9-8-
    21(41)34-10-11-35-22(42)1
    4-32(53-12-13-54-32)19-6-
    4-3-5-7-19)16-56-62(51,52
    )59-61(49,50)55-15-20-25(
    58-60(46,47)48)24(43)30(5
    7-20)40-18-39-23-27(33)37
    -17-38-28(23)40/h3-7,17-1
    8,20,24-26,30,43-44H,8-16
    H2,1-2H3,(H,34,41)(H,35,4
    2)(H,36,45)(H,49,50)(H,51
    ,52)(H2,33,37,38)(H2,46,4
    7,48)/t20-,24-,25-,26+,30
    -/m1/s1;
    ZFQRYYBRRRMTLD-HSJNEKGZSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCNC(=O)CC4(OCCO4)c5ccccc5)O; CC(C)(CO
    P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C
    @@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H
    ](C(=O)NCCC(=O)NCCNC(=O)CC4(OCCO4)c5cccc
    c5)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)n2
    cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCC
    NC(=O)CC4(OCCO4)c5ccccc5; O=P(O)(O)OC1C(
    O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C
    (=O)NCCC(=O)NCCNC(=O)CC1(OCCO1)c1ccccc1)
    n1cnc2c(N)ncnc21; CC(C)(CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(
    O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=
    O)NCCNC(=O)CC4(OCCO4)c5ccccc5    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[2-(2-phenyl-1,3-dioxolan-2-yl)acetamido]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate
    13323
    A1ATA    		 1 C23 H31 Cl F N7 O3 InChI=1S/C23H31ClFN7O3/c2
    4-17-6-5-16(13-18(17)25)2
    8-20(33)15-3-1-7-31(14-15
    )23(35)30-11-9-29(10-12-3
    0)21(34)19-4-2-8-32(19)22
    (26)27/h5-6,13,15,19H,1-4
    ,7-12,14H2,(H3,26,27)(H,2
    8,33)/t15-,19-/m0/s1;
    KRLGKLPZGXGHSI-KXBFYZLASA-N    		 NC(=N)N1CCC[CH]1C(=O)N2CCN(CC2)C(=O)N3CC
    C[CH](C3)C(=O)Nc4ccc(Cl)c(F)c4; NC(=N)N1
    CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3CCC[C@@H]
    (C3)C(=O)Nc4ccc(Cl)c(F)c4; O=C(N1CCCC(C1
    )C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C1
    CCCN1C(=N)N; [H]/N=C(\N)/N1CCC[C@H]1C(=O
    )N2CCN(CC2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4c
    cc(c(c4)F)Cl; c1cc(c(cc1NC(=O)C2CCCN(C2)
    C(=O)N3CCN(CC3)C(=O)C4CCCN4C(=N)N)F)Cl    		 (3S)-1-[4-(5-carbamimidamidopentanoyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
    13324
    A1ATB
    CHEMBL1398949    		 0 C9 H12 InChI=1S/C9H12/c1-8(2)9-6
    -4-3-5-7-9/h3-8H,1-2H3;
    RWGFKTVRMDUZSP-UHFFFAOYSA-N    		 CC(C)c1ccccc1 (propan-2-yl)benzene
    13325
    A1ATC    		 0 C8 H9 Cl InChI=1S/C8H9Cl/c1-7(9)8-
    5-3-2-4-6-8/h2-7H,1H3/t7-
    /m0/s1;
    GTLWADFFABIGAE-ZETCQYMHSA-N    		 C[CH](Cl)c1ccccc1; CC(Cl)c1ccccc1; C[C@@
    H](c1ccccc1)Cl; CC(c1ccccc1)Cl; C[C@H](C
    l)c1ccccc1    		 [(1S)-1-chloroethyl]benzene
    13326
    A1ATD    		 1 C21 H31 Cl F N7 O3 InChI=1S/C21H31ClFN7O3/c2
    2-17-2-1-16(10-18(17)23)2
    7-19(32)15-9-14(13-31)11-
    30(12-15)21(33)29-7-5-28(
    6-8-29)4-3-26-20(24)25/h1
    -2,10,14-15,31H,3-9,11-13
    H2,(H,27,32)(H4,24,25,26)
    /t14-,15+/m1/s1;
    JNRCFZSAWRPICW-CABCVRRESA-N    		 [H]/N=C(/N)\NCCN1CCN(CC1)C(=O)N2C[C@@H](
    C[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)CO; NC(
    =N)NCCN1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H]
    (C2)C(=O)Nc3ccc(Cl)c(F)c3; c1cc(c(cc1NC(
    =O)C2CC(CN(C2)C(=O)N3CCN(CC3)CCNC(=N)N)C
    O)F)Cl; NC(=N)NCCN1CCN(CC1)C(=O)N2C[CH](
    CO)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3; Clc1c
    cc(cc1F)NC(=O)C1CN(CC(CO)C1)C(=O)N1CCN(C
    CNC(=N)N)CC1    		 (3S,5R)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
    13327
    A1ATE    		 1 C24 H33 Cl F N7 O4 InChI=1S/C24H33ClFN7O4/c2
    5-18-4-3-17(11-19(18)26)2
    9-21(35)16-10-15(14-34)12
    -32(13-16)24(37)31-8-6-30
    (7-9-31)22(36)20-2-1-5-33
    (20)23(27)28/h3-4,11,15-1
    6,20,34H,1-2,5-10,12-14H2
    ,(H3,27,28)(H,29,35)/t15-
    ,16+,20+/m1/s1;
    LGQFHULBQDPCKS-GUXCAODWSA-N    		 NC(=N)N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3C
    [C@H](CO)C[C@@H](C3)C(=O)Nc4ccc(Cl)c(F)c
    4; NC(=N)N1CCC[CH]1C(=O)N2CCN(CC2)C(=O)N
    3C[CH](CO)C[CH](C3)C(=O)Nc4ccc(Cl)c(F)c4
    ; [H]/N=C(\N)/N1CCC[C@H]1C(=O)N2CCN(CC2)
    C(=O)N3C[C@@H](C[C@@H](C3)C(=O)Nc4ccc(c(
    c4)F)Cl)CO; c1cc(c(cc1NC(=O)C2CC(CN(C2)C
    (=O)N3CCN(CC3)C(=O)C4CCCN4C(=N)N)CO)F)Cl
    ; O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c
    1)N1CCN(CC1)C(=O)C1CCCN1C(=N)N    		 (3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
    13328
    A1ATF
    CHEMBL4588796    		 4 C23 H21 F N4 O3 S InChI=1S/C23H21FN4O3S/c1-
    30-9-10-31-19-5-3-2-4-15(
    19)21-22-16(8-11-32-22)23
    (28-27-21)26-18-7-6-14(12
    -17(18)24)13-20(25)29/h2-
    8,11-12H,9-10,13H2,1H3,(H
    2,25,29)(H,26,28);
    GWLCNGUGZNFYHI-UHFFFAOYSA-N    		 COCCOc1ccccc1c2nnc(Nc3ccc(CC(N)=O)cc3F)c
    4ccsc24; NC(=O)Cc1ccc(Nc2nnc(c3sccc32)c2
    ccccc2OCCOC)c(F)c1; COCCOc1ccccc1c2c3c(c
    cs3)c(nn2)Nc4ccc(cc4F)CC(=O)N    		 2-[3-fluoro-4-({(7P)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl}amino)phenyl]acetamide
    13329
    A1ATG    		 12 C40 H65 O10 P InChI=1S/C40H65O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    1-23-25-27-29-31-39(43)47
    -35-38(36-49-51(45,46)48-
    34-37(42)33-41)50-40(44)3
    2-30-28-26-24-22-19-16-14
    -12-10-8-6-4-2/h5-8,13-18
    ,25,27,30,32,37-38,41-42H
    ,3-4,9-12,19-24,26,28-29,
    31,33-36H2,1-2H3,(H,45,46
    )/b7-5+,8-6+,15-13-,16-14
    +,18-17+,27-25+,32-30+/t3
    7-,38+/m1/s1;
    QWNODTQZPQWNIK-WKOXGUCKSA-N    		 O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CC\C=C\
    CCC\C=C\C=C/CC\C=C\CC)\C=C\CCCCC\C=C\CC\
    C=C\CC; CCC=CCCC=CCCCCCC=CC(=O)OC(COC(=O
    )CCC=CCCCC=CC=CCCC=CCC)COP(=O)(O)OCC(CO)
    O; CC/C=C/CC/C=C/CCCCC/C=C/C(=O)O[C@@H](
    COC(=O)CC/C=C/CCC/C=C/C=C\CC/C=C/CC)COP(
    =O)(O)OC[C@@H](CO)O; CCC=CCCC=CCCCCCC=CC
    (=O)O[CH](COC(=O)CCC=CCCCC=CC=CCCC=CCC)C
    O[P](O)(=O)OC[CH](O)CO; CC/C=C/CC\C=C\CC
    CCC\C=C\C(=O)O[C@@H](COC(=O)CC/C=C/CCC\C
    =C\C=C/CC/C=C/CC)CO[P](O)(=O)OC[C@H](O)C
    O    		 (2S)-3-{[(R)-[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(2E,9E,13E)-hexadeca-2,9,13-trienoyl]oxy}propyl (4E,9E,11Z,15E)-octadeca-4,9,11,15-tetraenoate
    13330
    A1ATH    		 1 C22 H19 F3 N4 O3 InChI=1S/C22H19F3N4O3/c23
    -22(24,25)13-3-1-12(2-4-1
    3)19-11-31-6-5-29(19)21(3
    0)17-7-14-15-9-32-10-16(1
    5)20(26)28-18(14)8-27-17/
    h1-4,7-8,19H,5-6,9-11H2,(
    H2,26,28)/t19-/m1/s1;
    BFEBTMFPRJPBTK-LJQANCHMSA-N    		 c1cc(ccc1C2COCCN2C(=O)c3cc4c(cn3)nc(c5c4
    COC5)N)C(F)(F)F; Nc1nc2cnc(cc2c3COCc13)C
    (=O)N4CCOC[C@@H]4c5ccc(cc5)C(F)(F)F; c1c
    c(ccc1[C@H]2COCCN2C(=O)c3cc4c(cn3)nc(c5c
    4COC5)N)C(F)(F)F; Nc1nc2cnc(cc2c3COCc13)
    C(=O)N4CCOC[CH]4c5ccc(cc5)C(F)(F)F; O=C(
    N1CCOCC1c1ccc(cc1)C(F)(F)F)c1cc2c3COCc3c
    (N)nc2cn1    		 (4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl){(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl}methanone
    13331
    A1ATI    		 1 C21 H17 N3 O3 InChI=1S/C21H17N3O3/c1-2-
    16-19(13-7-4-3-5-8-13)23-
    24-18(25)12-17(22-20(16)2
    4)14-9-6-10-15(11-14)21(2
    6)27/h3-12,22H,2H2,1H3,(H
    ,26,27);
    BMSJJJWMBISUQX-UHFFFAOYSA-N    		 CCc1c2NC(=CC(=O)n2nc1c3ccccc3)c4cccc(c4)
    C(O)=O; O=C(O)c1cccc(c1)C1=CC(=O)n2nc(c(
    CC)c2N1)c1ccccc1; CCc1c(nn2c1NC(=CC2=O)c
    3cccc(c3)C(=O)O)c4ccccc4    		 (3M)-3-[(8R)-3-ethyl-7-oxo-2-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
    13332
    A1ATJ    		 1 C18 H11 Cl N2 O2 S InChI=1S/C18H11ClN2O2S/c1
    9-14-4-2-1-3-13(14)15-17-
    21(9-10-24-17)16(20-15)11
    -5-7-12(8-6-11)18(22)23/h
    1-10H,(H,22,23);
    UZPLHTCMPRDETI-UHFFFAOYSA-N    		 OC(=O)c1ccc(cc1)c2nc(c3sccn23)c4ccccc4Cl
    ; c1ccc(c(c1)c2c3n(ccs3)c(n2)c4ccc(cc4)C
    (=O)O)Cl; O=C(O)c1ccc(cc1)c1nc(c2sccn21)
    c1ccccc1Cl    		 4-[(4R,7P)-7-(2-chlorophenyl)imidazo[5,1-b][1,3]thiazol-5-yl]benzoic acid
    13333
    A1ATK    		 1 C23 H34 Cl F N8 O3 InChI=1S/C23H34ClFN8O3/c2
    4-17-6-5-16(13-18(17)25)3
    0-20(34)15-3-2-8-33(14-15
    )23(36)32-11-9-31(10-12-3
    2)21(35)19(26)4-1-7-29-22
    (27)28/h5-6,13,15,19H,1-4
    ,7-12,14,26H2,(H,30,34)(H
    4,27,28,29)/t15-,19-/m0/s
    1;
    QLFBZRONRWNWQO-KXBFYZLASA-N    		 N[C@@H](CCCNC(N)=N)C(=O)N1CCN(CC1)C(=O)N
    2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3; c1c
    c(c(cc1NC(=O)C2CCCN(C2)C(=O)N3CCN(CC3)C(
    =O)C(CCCNC(=N)N)N)F)Cl; [H]/N=C(/N)\NCCC
    [C@@H](C(=O)N1CCN(CC1)C(=O)N2CCC[C@@H](C
    2)C(=O)Nc3ccc(c(c3)F)Cl)N; N[CH](CCCNC(N
    )=N)C(=O)N1CCN(CC1)C(=O)N2CCC[CH](C2)C(=
    O)Nc3ccc(Cl)c(F)c3; O=C(N1CCCC(C1)C(=O)N
    c1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C(N)CCCNC
    (=N)N    		 (3S)-1-(4-L-arginylpiperazine-1-carbonyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
    13334
    A1ATL
    CHEMBL907    		 4 C22 H21 Cl N6 O2 InChI=1S/C22H21ClN6O2/c1-
    2-3-8-18-24-20(23)19(22(3
    0)31)29(18)13-14-9-11-15(
    12-10-14)16-6-4-5-7-17(16
    )21-25-27-28-26-21/h4-7,9
    -12H,2-3,8,13H2,1H3,(H,30
    ,31)(H,25,26,27,28);
    ZEUXAIYYDDCIRX-UHFFFAOYSA-N    		 CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nn
    n4)C(=O)O)Cl; CCCCc1nc(Cl)c(n1Cc2ccc(cc2
    )c3ccccc3c4[nH]nnn4)C(O)=O; O=C(O)c1c(Cl
    )nc(CCCC)n1Cc1ccc(cc1)c1ccccc1c1nnn[NH]1    		 losartan carboxylic acid;
    2-butyl-4-chloro-1-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid;
    EXP3174;
    E-3174
    13335
    A1ATO    		 0 C3 H6 N2 O InChI=1S/C3H6N2O/c4-2-1-5
    -3(2)6/h2H,1,4H2,(H,5,6)/
    t2-/m0/s1;
    GCBWDZYSLVSRRI-REOHCLBHSA-N    		 N[C@H]1CNC1=O; C1C(C(=O)N1)N; O=C1NCC1N;
    C1[C@@H](C(=O)N1)N; N[CH]1CNC1=O    		 (3S)-3-aminoazetidin-2-one
    13336
    A1ATP    		 2 C20 H23 N3 S InChI=1S/C20H23N3S/c1-23-
    14-6-9-17(15-7-2-4-10-19(
    15)23)21-13-12-18-16-8-3-
    5-11-20(16)24-22-18/h2-5,
    7-8,10-11,17,21H,6,9,12-1
    4H2,1H3/t17-/m1/s1;
    NTSRRQYIQQABFA-QGZVFWFLSA-N    		 CN1CCCC(NCCc2nsc3ccccc32)c2ccccc21; CN1C
    CCC(c2c1cccc2)NCCc3c4ccccc4sn3; CN1CCC[C
    H](NCCc2nsc3ccccc23)c4ccccc14; CN1CCC[C@
    H](c2c1cccc2)NCCc3c4ccccc4sn3; CN1CCC[C@
    @H](NCCc2nsc3ccccc23)c4ccccc14    		 (5R)-N-[2-(1,2-benzothiazol-3-yl)ethyl]-1-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
    13337
    A1ATQ    		 1 C26 H18 N2 O4 S2 InChI=1S/C26H18N2O4S2/c29
    -25-23(17-19-10-5-7-15-22
    (19)32-20-12-2-1-3-13-20)
    33-26(27-25)28-34(30,31)2
    4-16-8-11-18-9-4-6-14-21(
    18)24/h1-17H,(H,27,28,29)
    /b23-17-;
    KIEKSKXBVATTRQ-QJOMJCCJSA-N    		 c1ccc(cc1)Oc2ccccc2C=C3C(=O)N=C(S3)NS(=O
    )(=O)c4cccc5c4cccc5; c1ccc(cc1)Oc2ccccc2
    /C=C\3/C(=O)N=C(S3)NS(=O)(=O)c4cccc5c4cc
    cc5; O=C1N=C(N[S](=O)(=O)c2cccc3ccccc23)
    SC1=Cc4ccccc4Oc5ccccc5; O=C/1N=C(N[S](=O
    )(=O)c2cccc3ccccc23)SC/1=C/c4ccccc4Oc5cc
    ccc5; O=C1N=C(NS(=O)(=O)c2cccc3ccccc32)S
    \C1=C/c1ccccc1Oc1ccccc1    		 ~{N}-[4-oxidanylidene-5-[(2-phenoxyphenyl)methylidene]-1,3-thiazol-2-yl]naphthalene-1-sulfonamide
    13338
    A1ATR    		 1 C26 H18 N2 O4 S2 InChI=1S/C26H18N2O4S2/c29
    -25-24(17-20-10-6-7-13-23
    (20)32-21-11-2-1-3-12-21)
    33-26(27-25)28-34(30,31)2
    2-15-14-18-8-4-5-9-19(18)
    16-22/h1-17H,(H,27,28,29)
    /b24-17-;
    UIPSKQQKIPOXRV-ULJHMMPZSA-N    		 O=C1N=C(N[S](=O)(=O)c2ccc3ccccc3c2)SC1=C
    c4ccccc4Oc5ccccc5; c1ccc(cc1)Oc2ccccc2C=
    C3C(=O)N=C(S3)NS(=O)(=O)c4ccc5ccccc5c4;
    O=C/1N=C(N[S](=O)(=O)c2ccc3ccccc3c2)SC/1
    =C/c4ccccc4Oc5ccccc5; O=C1N=C(NS(=O)(=O)
    c2cc3ccccc3cc2)S\C1=C/c1ccccc1Oc1ccccc1;
    c1ccc(cc1)Oc2ccccc2/C=C\3/C(=O)N=C(S3)N
    S(=O)(=O)c4ccc5ccccc5c4    		 N-{(5Z)-4-oxo-5-[(2-phenoxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-2-yl}naphthalene-2-sulfonamide
    13339
    A1ATS
    CHEMBL5590777    		 1 C30 H23 F3 N10 O2 InChI=1S/C30H23F3N10O2/c1
    -40-10-6-23(39-40)17-12-1
    9(13-17)42(28-25-5-8-36-4
    1(25)11-9-34-28)26-15-21(
    32)24(14-22(26)33)38-29(4
    4)20-4-7-37-43(30(20)45)2
    7-3-2-18(31)16-35-27/h2-1
    1,14-17,19H,12-13H2,1H3,(
    H,38,44)/t17-,19?;
    JZBISQRYUUZSEV-VYOWRKJJSA-N    		 Cn1ccc(n1)C2CC(C2)N(c3cc(c(cc3F)NC(=O)C4
    =CC=NN(C4=O)c5ccc(cn5)F)F)c6c7ccnn7ccn6;
    Cn1ccc(n1)[CH]2C[CH](C2)N(c3cc(F)c(NC(=
    O)C4=CC=NN(C4=O)c5ccc(F)cn5)cc3F)c6nccn7
    nccc67; Cn1ccc(n1)C1CC(C1)N(c1nccn2nccc2
    1)c1cc(F)c(cc1F)NC(=O)C1=CC=NN(c2ncc(F)c
    c2)C1=O; Cn1ccc(n1)[C@@H]2C[C@H](C2)N(c3
    cc(F)c(NC(=O)C4=CC=NN(C4=O)c5ccc(F)cn5)c
    c3F)c6nccn7nccc67    		 N-(2,5-difluoro-4-{[(1s,3S)-3-(1-methyl-1H-pyrazol-3-yl)cyclobutyl][(8R)-pyrazolo[1,5-a]pyrazin-4-yl]amino}phenyl)-2-(5-fluoropyridin-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide
    13340
    A1ATT    		 1 C24 H19 Cl2 F2 N3 O3 InChI=1S/C24H19Cl2F2N3O3/
    c1-34-8-2-3-20-23(15-6-5-
    14(25)10-19(15)28)16(12-3
    0-20)24(33)31-21(11-22(29
    )32)13-4-7-18(27)17(26)9-
    13/h4-7,9-10,12,21,30H,8,
    11H2,1H3,(H2,29,32)(H,31,
    33)/t21-/m0/s1;
    QVUQOCXXKVUAIK-NRFANRHFSA-N    		 COCC#Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc
    (c(c2)Cl)F)c3ccc(cc3F)Cl; COCC#Cc1c(c(c[
    nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(c(c2)Cl)
    F)c3ccc(cc3F)Cl; COCC#Cc1[nH]cc(C(=O)N[C
    H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc
    3F; O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[N
    H]c(C#CCOC)c1c1ccc(Cl)cc1F; COCC#Cc1[nH]
    cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)
    c1c3ccc(Cl)cc3F    		 (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(3-methoxyprop-1-yn-1-yl)-1H-pyrrole-3-carboxamide
    13341
    A1ATU
    CHEMBL1148
    DB00214    		 2 C16 H20 N4 O3 S InChI=1S/C16H20N4O3S/c1-1
    1(2)18-16(21)20-24(22,23)
    15-10-17-8-7-14(15)19-13-
    6-4-5-12(3)9-13/h4-11H,1-
    3H3,(H,17,19)(H2,18,20,21
    );
    NGBFQHCMQULJNZ-UHFFFAOYSA-N    		 CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C
    )c2; Cc1cccc(c1)Nc2ccncc2S(=O)(=O)NC(=O)
    NC(C)C; O=S(=O)(NC(=O)NC(C)C)c1cnccc1Nc1
    cc(C)ccc1    		 Torasemide
    13342
    A1ATV    		 1 C15 H16 F N O5 S InChI=1S/C15H16FNO5S/c1-1
    1(18)17-13-4-2-12(3-5-13)
    10-21-14-6-8-15(9-7-14)22
    -23(16,19)20/h2-9,19-20H,
    10H2,1H3,(H,17,18);
    MWDPOQXLINTELH-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)COc2ccc(cc2)OS(O)(O)F;
    CC(=O)Nc1ccc(COc2ccc(O[S](O)(O)F)cc2)cc1
    ; OS(F)(O)Oc1ccc(cc1)OCc1ccc(NC(C)=O)cc1    		 N-{4-[(4-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}phenoxy)methyl]phenyl}acetamide
    13343
    A1ATW    		 1 C16 H15 F3 N4 O6 S2 InChI=1S/C16H15F3N4O6S2/c
    1-30(24,25)22-16-20-9-23(
    21-16)10-6-14(17)13(15(18
    )7-10)8-28-11-2-4-12(5-3-
    11)29-31(19,26)27/h2-7,9,
    26-27H,8H2,1H3,(H,21,22);
    LBQCKJQTXWRFFV-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ncn(n1)c2cc(F)c(COc3ccc(O
    [S](O)(O)F)cc3)c(F)c2; CS(=O)(=O)Nc1ncn(
    n1)c2cc(c(c(c2)F)COc3ccc(cc3)OS(O)(O)F)F
    ; FS(O)(O)Oc1ccc(cc1)OCc1c(F)cc(cc1F)n1c
    nc(n1)NS(C)(=O)=O    		 N-(1-{3,5-difluoro-4-[(4-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}phenoxy)methyl]phenyl}-1H-1,2,4-triazol-3-yl)methanesulfonamide
    13344
    A1ATX    		 2 C18 H18 N2 O2 S InChI=1S/C18H18N2O2S/c1-1
    2(13-6-4-7-16-18(13)22-11
    -21-16)19-10-9-15-14-5-2-
    3-8-17(14)23-20-15/h2-8,1
    2,19H,9-11H2,1H3/t12-/m1/
    s1;
    NSLXTKXZHISXFJ-GFCCVEGCSA-N    		 C[C@H](c1cccc2c1OCO2)NCCc3c4ccccc4sn3; C
    C(NCCc1nsc2ccccc21)c1cccc2OCOc21; CC(c1c
    ccc2c1OCO2)NCCc3c4ccccc4sn3; C[CH](NCCc1
    nsc2ccccc12)c3cccc4OCOc34; C[C@@H](NCCc1
    nsc2ccccc12)c3cccc4OCOc34    		 (1R)-1-(2H-1,3-benzodioxol-4-yl)-N-[2-(1,2-benzothiazol-3-yl)ethyl]ethan-1-amine
    13345
    A1ATZ    		 1 C28 H21 Cl N2 O5 InChI=1S/C28H21ClN2O5/c29
    -22-12-10-18(17-6-2-1-3-7
    -17)14-19(22)16-35-24-9-5
    -4-8-21(24)26(27(32)33)30
    -20-11-13-25-23(15-20)31-
    28(34)36-25/h1-15,26,30H,
    16H2,(H,31,34)(H,32,33)/t
    26-/m0/s1;
    KWPWSDGGBZEWFY-SANMLTNESA-N    		 c1ccc(cc1)c2ccc(c(c2)COc3ccccc3[C@@H](C(
    =O)O)Nc4ccc5c(c4)NC(=O)O5)Cl; Clc1ccc(cc
    1COc1ccccc1C(Nc1cc2NC(=O)Oc2cc1)C(=O)O)c
    1ccccc1; OC(=O)[C@@H](Nc1ccc2OC(=O)Nc2c1
    )c3ccccc3OCc4cc(ccc4Cl)c5ccccc5; OC(=O)[
    CH](Nc1ccc2OC(=O)Nc2c1)c3ccccc3OCc4cc(cc
    c4Cl)c5ccccc5; c1ccc(cc1)c2ccc(c(c2)COc3
    ccccc3C(C(=O)O)Nc4ccc5c(c4)NC(=O)O5)Cl    		 (2S)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid
    13346
    A1AU0    		 2 C19 H23 N O4 InChI=1S/C19H23NO4/c21-17
    (14-10-12-6-7-15(14)19(12
    )8-9-19)20-11-16(18(22)23
    )24-13-4-2-1-3-5-13/h1-5,
    12,14-16H,6-11H2,(H,20,21
    )(H,22,23)/t12-,14?,15-,1
    6+/m0/s1;
    MJMYSNTUGIKOIH-WWTUQBGBSA-N    		 OC(=O)[C@@H](CNC(=O)[C@@H]1C[C@@H]2CC[C@
    H]1C23CC3)Oc4ccccc4; O=C(O)C(Oc1ccccc1)C
    NC(=O)C1CC2CCC1C12CC1; c1ccc(cc1)O[C@H](
    CNC(=O)[C@@H]2C[C@@H]3CC[C@H]2C34CC4)C(=
    O)O; OC(=O)[CH](CNC(=O)[CH]1C[CH]2CC[CH]
    1C23CC3)Oc4ccccc4; c1ccc(cc1)OC(CNC(=O)C
    2CC3CCC2C34CC4)C(=O)O    		 (2R)-2-phenoxy-3-{[(1S,2S,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid
    13347
    A1AU1    		 2 C15 H9 Cl2 F N2 O3 S InChI=1S/C15H9Cl2FN2O3S/c
    16-8-5-11(17)15(21)14(6-8
    )24(22,23)20-13-2-1-12(18
    )10-7-19-4-3-9(10)13/h1-7
    ,20-21H;
    WUOPNKAKZGINIW-UHFFFAOYSA-N    		 c1cc(c2cnccc2c1NS(=O)(=O)c3cc(cc(c3O)Cl)
    Cl)F; Oc1c(Cl)cc(Cl)cc1[S](=O)(=O)Nc2ccc
    (F)c3cnccc23; Clc1cc(c(O)c(Cl)c1)S(=O)(=
    O)Nc1ccc(F)c2cnccc21    		 3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide
    13348
    A1AU2    		 0 C11 H20 O6 InChI=1S/C11H20O6/c1-11(2
    )15-5-6-8(13)7(4-12)16-10
    (14-3)9(6)17-11/h6-10,12-
    13H,4-5H2,1-3H3/t6-,7+,8+
    ,9+,10+/m0/s1;
    MBUPHAFKMSRPTD-VAPHQMJDSA-N    		 CC1(OC[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O1
    )OC)CO)O)C; CO[C@@H]1O[C@H](CO)[C@H](O)[
    C@@H]2COC(C)(C)O[C@@H]12; CC1(OCC2C(C(OC
    (C2O1)OC)CO)O)C; CO[CH]1O[CH](CO)[CH](O)
    [CH]2COC(C)(C)O[CH]12; OC1C(OC(OC)C2OC(C
    )(C)OCC21)CO    		 (4aR,5S,6S,8R,8aS)-6-(hydroxymethyl)-8-methoxy-2,2-dimethylhexahydro-2H-pyrano[3,4-d][1,3]dioxin-5-ol
    13349
    A1AU3    		 1 C15 H16 Cl2 N2 O2 InChI=1S/C15H16Cl2N2O2/c1
    -8-13-9-3-4-10(16)14(17)1
    5(9)18-11(13)5-6-19(8)12(
    20)7-21-2/h3-4,8,18H,5-7H
    2,1-2H3/t8-/m0/s1;
    DWCKYKBOPOOIPJ-QMMMGPOBSA-N    		 C[C@H]1c2c3ccc(c(c3[nH]c2CCN1C(=O)COC)Cl
    )Cl; COCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c
    2[C@@H]1C; CC1c2c3ccc(c(c3[nH]c2CCN1C(=O
    )COC)Cl)Cl; COCC(=O)N1CCc2[NH]c3c(Cl)c(C
    l)ccc3c2C1C; COCC(=O)N1CCc2[nH]c3c(Cl)c(
    Cl)ccc3c2[CH]1C    		 1-[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-methoxyethan-1-one
    13350
    A1AU4    		 1 C18 H20 N4 InChI=1S/C18H20N4/c1-13-6
    -5-10-19-17(13)16-9-11-20
    -18-15(12-21-22(16)18)14-
    7-3-2-4-8-14/h5-6,9-12,14
    H,2-4,7-8H2,1H3;
    PHPCKQQVZNFUQL-UHFFFAOYSA-N    		 Cc1cccnc1c2ccnc3n2ncc3C4CCCCC4; Cc1cccnc
    1c1ccnc2c(cnn12)C1CCCCC1    		 (7P,8S)-3-cyclohexyl-7-(3-methylpyridin-2-yl)pyrazolo[1,5-a]pyrimidine
    13351
    A1AU5    		 4 C16 H15 Cl N2 O4 S InChI=1S/C16H15ClN2O4S/c1
    -10(20)19-9-8-11-13(5-3-6
    -14(11)19)18-24(22,23)15-
    7-2-4-12(17)16(15)21/h2-7
    ,18,21H,8-9H2,1H3;
    OIXKKLRRYRMQMK-UHFFFAOYSA-N    		 Clc1cccc(c1O)S(=O)(=O)Nc1cccc2c1CCN2C(C)
    =O; CC(=O)N1CCc2c(N[S](=O)(=O)c3cccc(Cl)
    c3O)cccc12; CC(=O)N1CCc2c1cccc2NS(=O)(=O
    )c3cccc(c3O)Cl    		 N-(1-acetyl-2,3-dihydro-1H-indol-4-yl)-3-chloro-2-hydroxybenzene-1-sulfonamide
    13352
    A1AU6    		 6 C16 H30 N2 O6 InChI=1S/C16H30N2O6/c1-4-
    5-14(22)17-13(9-21)16(24)
    18-12(6-10(2)3)15(23)11(7
    -19)8-20/h10-13,19-21H,4-
    9H2,1-3H3,(H,17,22)(H,18,
    24)/t12-,13-/m0/s1;
    BLSDXMAVUOSXGC-STQMWFEESA-N    		 CCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C
    (=O)C(CO)CO; CCCC(=O)NC(CO)C(=O)NC(CC(C)
    C)C(=O)C(CO)CO; O=C(NC(CC(C)C)C(=O)C(CO)
    CO)C(NC(=O)CCC)CO; CCCC(=O)N[CH](CO)C(=O
    )N[CH](CC(C)C)C(=O)C(CO)CO    		 N-[(2S)-3-hydroxy-1-{[(4S)-1-hydroxy-2-(hydroxymethyl)-6-methyl-3-oxoheptan-4-yl]amino}-1-oxopropan-2-yl]butanamide
    13353
    A1AU7    		 1 C16 H19 F N4 O5 S InChI=1S/C16H19FN4O5S/c1-
    11-10-14(25-2)19-15(18-11
    )20-16(22)21-27(23,24)13-
    7-4-3-6-12(13)26-9-5-8-17
    /h3-4,6-7,10H,5,8-9H2,1-2
    H3,(H2,18,19,20,21,22);
    YPVHDUAVXIICMI-UHFFFAOYSA-N    		 Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2OCCC
    F)OC; O=C(Nc1nc(C)cc(OC)n1)NS(=O)(=O)c1c
    cccc1OCCCF; COc1cc(C)nc(NC(=O)N[S](=O)(=
    O)c2ccccc2OCCCF)n1    		 2-(3-fluoropropoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide
    13354
    A1AU8
    CHEMBL3188272    		 3 C4 H9 N O2 InChI=1S/C4H9NO2/c1-4(7)5
    -2-3-6/h6H,2-3H2,1H3,(H,5
    ,7);
    PVCJKHHOXFKFRP-UHFFFAOYSA-N    		 CC(=O)NCCO N-(2-hydroxyethyl)acetamide
    13355
    A1AUA    		 2 C32 H47 N8 O18 P3 InChI=1S/C32H47N8O18P3/c1
    -32(2,27(45)30(46)36-12-1
    1-23(43)35-14-13-34-22(42
    )10-6-9-20(41)19-7-4-3-5-
    8-19)16-55-61(52,53)58-60
    (50,51)54-15-21-26(57-59(
    47,48)49)25(44)31(56-21)4
    0-18-39-24-28(33)37-17-38
    -29(24)40/h3-5,7-8,17-18,
    21,25-27,31,44-45H,6,9-16
    H2,1-2H3,(H,34,42)(H,35,4
    3)(H,36,46)(H,50,51)(H,52
    ,53)(H2,33,37,38)(H2,47,4
    8,49)/t21-,25-,26-,27+,31
    -/m1/s1;
    FIXBYTPINLXHIZ-GRBGHKMPSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2
    cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCNC(=O)CCCC(=O)c4ccccc4)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)n2cnc3c(N)ncnc23)[
    C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CCCC(=O)c4
    ccccc4; CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H
    ]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O
    )OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCNC(=O)
    CCCC(=O)c4ccccc4)O; O=C(CCCC(=O)NCCNC(=O
    )CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)O
    CC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)
    c1ccccc1; CC(C)(CO[P](O)(=O)O[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c
    nc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCNC(
    =O)CCCC(=O)c4ccccc4    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[(3-oxo-3-{[2-(5-oxo-5-phenylpentanamido)ethyl]amino}propyl)amino]butyl dihydrogen diphosphate
    13356
    A1AUB    		 2 C33 H46 N9 O18 P3 S InChI=1S/C33H46N9O18P3S/c
    1-33(2,28(46)31(47)37-9-8
    -23(43)35-10-11-36-24(44)
    15-64-14-20-12-21(58-41-2
    0)19-6-4-3-5-7-19)16-56-6
    3(53,54)60-62(51,52)55-13
    -22-27(59-61(48,49)50)26(
    45)32(57-22)42-18-40-25-2
    9(34)38-17-39-30(25)42/h3
    -7,12,17-18,22,26-28,32,4
    5-46H,8-11,13-16H2,1-2H3,
    (H,35,43)(H,36,44)(H,37,4
    7)(H,51,52)(H,53,54)(H2,3
    4,38,39)(H2,48,49,50)/t22
    -,26-,27-,28+,32-/m1/s1;
    YLPJWPUMQHZIRD-GMHMEAMDSA-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)NCCNC(=O)CSCc4cc
    (on4)c5ccccc5; O=P(O)(O)OC1C(O)C(OC1COP(
    =O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O
    )NCCNC(=O)CSCc1cc(on1)c1ccccc1)n1cnc2c(N
    )ncnc21; 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
    )n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)
    NCCNC(=O)CSCc4cc(on4)c5ccccc5; CC(C)(COP
    (=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@
    @H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H]
    (C(=O)NCCC(=O)NCCNC(=O)CSCc4cc(on4)c5ccc
    cc5)O; CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(
    C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)
    NCCC(=O)NCCNC(=O)CSCc4cc(on4)c5ccccc5)O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (14R)-14-hydroxy-15,15-dimethyl-4,9,13-trioxo-1-(5-phenyl-1,2-oxazol-3-yl)-2-thia-5,8,12-triazahexadecan-16-yl dihydrogen diphosphate
    13357
    A1AUE
    CHEMBL1896787    		 1 C14 H16 Cl N5 O5 S InChI=1S/C14H16ClN5O5S/c1
    -9-16-12(19-14(17-9)24-2)
    18-13(21)20-26(22,23)11-6
    -4-3-5-10(11)25-8-7-15/h3
    -6H,7-8H2,1-2H3,(H2,16,17
    ,18,19,20,21);
    XOPFESVZMSQIKC-UHFFFAOYSA-N    		 Cc1nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)nc(O
    C)n1; Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2c
    cccc2OCCCl; COc1nc(C)nc(NC(=O)N[S](=O)(=
    O)c2ccccc2OCCCl)n1    		 2-(2-chloroethoxy)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzene-1-sulfonamide
    13358
    A1AUF    		 16 C23 H25 Cl N4 O3 InChI=1S/C23H25ClN4O3/c1-
    15(26-18-3-5-21-17(11-18)
    10-16(14-29)13-25-21)23(3
    0)27-19-2-4-20(24)22(12-1
    9)28-6-8-31-9-7-28/h2-5,1
    0-13,15,26,29H,6-9,14H2,1
    H3,(H,27,30)/t15-/m0/s1;
    VDBAUTDBXIRAKX-HNNXBMFYSA-N    		 OCc1cc2cc(ccc2nc1)NC(C)C(=O)Nc1cc(c(Cl)c
    c1)N1CCOCC1; CC(C(=O)Nc1ccc(c(c1)N2CCOCC
    2)Cl)Nc3ccc4c(c3)cc(cn4)CO; C[CH](Nc1ccc
    2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N4CCOC
    C4; C[C@H](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3c
    cc(Cl)c(c3)N4CCOCC4; C[C@@H](C(=O)Nc1ccc
    (c(c1)N2CCOCC2)Cl)Nc3ccc4c(c3)cc(cn4)CO    		 N-[4-chloro-3-(morpholin-4-yl)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide
    13359
    A1AUG
    DB04388    		 3 C5 H9 N O3 InChI=1S/C5H9NO3/c6-4(5(8
    )9)2-1-3-7/h3-4H,1-2,6H2,
    (H,8,9)/t4-/m0/s1;
    KABXUUFDPUOJMW-BYPYZUCNSA-N    		 N[C@@H](CCC=O)C(O)=O; C(C[C@@H](C(=O)O)N
    )C=O; C(CC(C(=O)O)N)C=O; N[CH](CCC=O)C(O
    )=O; O=CCCC(N)C(=O)O    		 5-oxo-L-norvaline;
    L-glutamate gamma-aldehyde
    13360
    A1AUH    		 1 C15 H17 F N4 O5 S InChI=1S/C15H17FN4O5S/c1-
    10-9-13(24-2)18-14(17-10)
    19-15(21)20-26(22,23)12-6
    -4-3-5-11(12)25-8-7-16/h3
    -6,9H,7-8H2,1-2H3,(H2,17,
    18,19,20,21);
    UMILVKYCJSHTOV-UHFFFAOYSA-N    		 COc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OC
    CF)n1; Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccc
    cc2OCCF)OC; O=C(Nc1nc(C)cc(OC)n1)NS(=O)(
    =O)c1ccccc1OCCF    		 2-(2-fluoroethoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide
    13361
    A1AUL    		 1 C15 H17 Cl N4 O5 S InChI=1S/C15H17ClN4O5S/c1
    -10-9-13(24-2)18-14(17-10
    )19-15(21)20-26(22,23)12-
    6-4-3-5-11(12)25-8-7-16/h
    3-6,9H,7-8H2,1-2H3,(H2,17
    ,18,19,20,21);
    GNORLOQNBSLCCS-UHFFFAOYSA-N    		 O=C(Nc1nc(C)cc(OC)n1)NS(=O)(=O)c1ccccc1O
    CCCl; Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2cccc
    c2OCCCl)OC; COc1cc(C)nc(NC(=O)N[S](=O)(=
    O)c2ccccc2OCCCl)n1    		 2-(2-chloroethoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide
    13362
    A1AUM    		 1 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c1-10
    (17)16-12-7-3-2-6-11(12)1
    5-13(18)14(16)8-4-5-9-14/
    h2-3,6-7H,4-5,8-9H2,1H3,(
    H,15,18);
    BKKRWWKJFGAWGO-UHFFFAOYSA-N    		 CC(=O)N1c2ccccc2NC(=O)C21CCCC2; CC(=O)N1
    c2ccccc2NC(=O)C13CCCC3    		 1'-acetyl-1',4'-dihydro-3'H-spiro[cyclopentane-1,2'-quinoxalin]-3'-one
    13363
    A1AUO    		 2 C46 H48 Cl2 N8 O4 S InChI=1S/C46H48Cl2N8O4S/c
    1-27-28(2)61-44-41(27)42(
    32-10-12-33(48)13-11-32)5
    0-37(43-53-52-29(3)55(43)
    44)23-39(57)49-25-30-6-8-
    31(9-7-30)26-54-20-16-34(
    17-21-54)60-35-14-15-38-3
    6(22-35)51-45(59)46(18-4-
    5-19-46)56(38)40(58)24-47
    /h6-15,22,34,37H,4-5,16-2
    1,23-26H2,1-3H3,(H,49,57)
    (H,51,59)/t37-/m0/s1;
    VYAZZGZHKUINDD-QNGWXLTQSA-N    		 Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4c
    cc(cc4)CN5CCC(CC5)Oc6ccc7c(c6)NC(=O)C8(N
    7C(=O)CCl)CCCC8)c9ccc(cc9)Cl)C; Cc1sc2n3
    c(C)nnc3[C@H](CC(=O)NCc4ccc(CN5CCC(CC5)O
    c6ccc7N(C(=O)CCl)C8(CCCC8)C(=O)Nc7c6)cc4
    )N=C(c9ccc(Cl)cc9)c2c1C; ClCC(=O)N1c2ccc
    (cc2NC(=O)C21CCCC2)OC1CCN(CC1)Cc1ccc(cc1
    )CNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(C)c(C)sc
    2n2c(C)nnc21; Cc1sc2n3c(C)nnc3[CH](CC(=O
    )NCc4ccc(CN5CCC(CC5)Oc6ccc7N(C(=O)CCl)C8
    (CCCC8)C(=O)Nc7c6)cc4)N=C(c9ccc(Cl)cc9)c
    2c1C; Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)C
    C(=O)NCc4ccc(cc4)CN5CCC(CC5)Oc6ccc7c(c6)
    NC(=O)C8(N7C(=O)CCl)CCCC8)c9ccc(cc9)Cl)C    		 N-({4-[(4-{[1'-(chloroacetyl)-3'-oxo-3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinoxalin]-6'-yl]oxy}piperidin-1-yl)methyl]phenyl}methyl)-2-[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide
    13364
    A1AUQ
    CHEMBL5932068    		 1 C23 H29 N7 O4 S2 InChI=1S/C23H29N7O4S2/c24
    -36(33,34)22-20(35(31,32)
    18-9-13-26-14-10-18)6-5-1
    9(21(22)23-27-29-30-28-23
    )17-3-1-15(2-4-17)16-7-11
    -25-12-8-16/h1-6,16,18,25
    -26H,7-14H2,(H2,24,33,34)
    (H,27,28,29,30);
    MMQDOCFJJIBSMW-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(c(c1S(N)(=O)=O)c1nnn[NH]1)
    c1ccc(cc1)C1CCNCC1)C1CCNCC1; N[S](=O)(=O
    )c1c(ccc(c2ccc(cc2)C3CCNCC3)c1c4[nH]nnn4
    )[S](=O)(=O)C5CCNCC5; c1cc(ccc1c2ccc(c(c
    2c3[nH]nnn3)S(=O)(=O)N)S(=O)(=O)C4CCNCC4
    )C5CCNCC5    		 (2M)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
    13365
    A1AUS
    CHEMBL1093542    		 1 C9 H15 N3 O6 InChI=1S/C9H15N3O6/c13-2-
    4-1-12(11-10-4)9-8(17)7(1
    6)6(15)5(3-14)18-9/h1,5-9
    ,13-17H,2-3H2/t5-,6-,7+,8
    +,9?/m0/s1;
    BHGZOVXPACYZLI-WMOCKQOXSA-N    		 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2cc(C
    O)nn2; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[
    C@H]1O)n2cc(CO)nn2; OCc1nnn(c1)C1OC(CO)C
    (O)C(O)C1O; c1c(nnn1[C@H]2[C@@H]([C@H]([
    C@H]([C@H](O2)CO)O)O)O)CO; c1c(nnn1C2C(C
    (C(C(O2)CO)O)O)O)CO    		 4-(hydroxymethyl)-1-beta-L-mannopyranosyl-1H-1,2,3-triazole
    13366
    A1AUT    		 2 C14 H10 Cl2 N2 O3 S2 InChI=1S/C14H10Cl2N2O3S2/
    c1-7-17-11-5-9(16)10(6-12
    (11)22-7)18-23(20,21)13-4
    -2-3-8(15)14(13)19/h2-6,1
    8-19H,1H3;
    DGNXLFRZMYASGW-UHFFFAOYSA-N    		 Clc1cccc(c1O)S(=O)(=O)Nc1cc2sc(C)nc2cc1C
    l; Cc1nc2cc(c(cc2s1)NS(=O)(=O)c3cccc(c3O
    )Cl)Cl; Cc1sc2cc(N[S](=O)(=O)c3cccc(Cl)c
    3O)c(Cl)cc2n1    		 3-chloro-N-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-hydroxybenzene-1-sulfonamide
    13367
    A1AUU    		 2 C19 H22 F N3 O2 InChI=1S/C19H22FN3O2/c20-
    14-1-2-17-15(10-14)16(11-
    22-17)12-4-7-23(8-5-12)19
    (25)13-3-6-21-18(24)9-13/
    h1-2,10-13,22H,3-9H2,(H,2
    1,24)/t13-/m1/s1;
    QDBIALQKWZMDJW-CYBMUJFWSA-N    		 Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[CH]4CCNC(=
    O)C4)c2c1; c1cc2c(cc1F)c(c[nH]2)C3CCN(CC
    3)C(=O)C4CCNC(=O)C4; c1cc2c(cc1F)c(c[nH]
    2)C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4; O=C(
    C1CC(=O)NCC1)N1CCC(CC1)c1c[NH]c2ccc(F)cc
    12; Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[C@@H]4
    CCNC(=O)C4)c2c1    		 (4R)-4-[4-(5-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]piperidin-2-one
    13368
    A1AUV    		 4 C21 H25 N5 O3 S InChI=1S/C21H25N5O3S/c1-1
    3-18(20(27)26-21(22-13)23
    -19(24-26)16-7-8-16)25-30
    (28,29)17-11-9-15(10-12-1
    7)14-5-3-2-4-6-14/h9-12,1
    4,16,25,27H,2-8H2,1H3;
    NVBBYGHRHGFNKE-UHFFFAOYSA-N    		 Cc1c(c(n2c(n1)nc(n2)C3CC3)O)NS(=O)(=O)c4
    ccc(cc4)C5CCCCC5; Cc1nc2nc(nn2c(O)c1N[S]
    (=O)(=O)c3ccc(cc3)C4CCCCC4)C5CC5; O=S(=O
    )(Nc1c(O)n2nc(nc2nc1C)C1CC1)c1ccc(cc1)C1
    CCCCC1    		 4-cyclohexyl-N-[(8R)-2-cyclopropyl-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]benzene-1-sulfonamide
    13369
    A1AUW    		 0 C9 H17 N O11 S InChI=1S/C9H17NO11S/c10-3
    (1-11)8(15)21-22(17,18)20
    -7-6(14)5(13)4(2-12)19-9(
    7)16/h1,3-9,12-16H,2,10H2
    /t3-,4-,5+,6+,7-,8-,9-/m1
    /s1;
    SVOHLIRUYCRLII-YVRYLLMOSA-N    		 N[C@H](C=O)[C@H](O)O[S](=O)(=O)O[C@H]1[C
    @H](O)O[C@H](CO)[C@H](O)[C@@H]1O; C(C1C(
    C(C(C(O1)O)OS(=O)(=O)OC(C(C=O)N)O)O)O)O;
    OC1OC(CO)C(O)C(O)C1OS(=O)(=O)OC(O)C(N)C
    =O; N[CH](C=O)[CH](O)O[S](=O)(=O)O[CH]1[
    CH](O)O[CH](CO)[CH](O)[CH]1O; C([C@@H]1[
    C@@H]([C@@H]([C@H]([C@@H](O1)O)OS(=O)(=O
    )O[C@H]([C@@H](C=O)N)O)O)O)O    		 2-O-{[(1R,2R)-2-amino-1-hydroxy-3-oxopropoxy]sulfonyl}-beta-D-galactopyranose
    13370
    A1AUX    		 2 C20 H16 F2 N4 O3 InChI=1S/C20H16F2N4O3/c21
    -13-6-2-1-5-11(13)17-9-16
    (20(28)29)24-18-12(10-23-
    26(17)18)19(27)25-15-8-4-
    3-7-14(15)22/h1-8,10,16-1
    7,24H,9H2,(H,25,27)(H,28,
    29)/t16-,17+/m1/s1;
    RVBNUMVALXTMOF-SJORKVTESA-N    		 OC(=O)[C@H]1C[C@H](n2ncc(C(=O)Nc3ccccc3F
    )c2N1)c4ccccc4F; OC(=O)[CH]1C[CH](n2ncc(
    C(=O)Nc3ccccc3F)c2N1)c4ccccc4F; c1ccc(c(
    c1)C2CC(Nc3n2ncc3C(=O)Nc4ccccc4F)C(=O)O)
    F; Fc1ccccc1NC(=O)c1cnn2C(CC(Nc12)C(=O)O
    )c1ccccc1F; c1ccc(c(c1)[C@@H]2C[C@@H](Nc
    3n2ncc3C(=O)Nc4ccccc4F)C(=O)O)F    		 (5R,7S,8R)-7-(2-fluorophenyl)-3-[(2-fluorophenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
    13371
    A1AUY    		 4 C16 H15 F2 N5 InChI=1S/C16H15F2N5/c17-1
    6(18)5-2-11(3-6-16)12-10-
    21-23-9-4-13(22-15(12)23)
    14-19-7-1-8-20-14/h1,4,7-
    11H,2-3,5-6H2;
    JUZDGDKKUQHOGA-UHFFFAOYSA-N    		 c1cnc(nc1)c2ccn3c(n2)c(cn3)C4CCC(CC4)(F)
    F; FC1(F)CCC(CC1)c1cnn2ccc(nc12)c1ncccn1
    ; FC1(F)CCC(CC1)c2cnn3ccc(nc23)c4ncccn4    		 (8S)-3-(4,4-difluorocyclohexyl)-5-(pyrimidin-2-yl)pyrazolo[1,5-a]pyrimidine
    13372
    A1AUZ    		 2 C12 H9 Cl N4 O4 S2 InChI=1S/C12H9ClN4O4S2/c1
    -6-10(12(18)15-21-6)23(19
    ,20)16-8-4-2-3-7(5-8)9-11
    (13)22-17-14-9/h2-5,16H,1
    H3,(H,15,18);
    DQBOCBWXJZVOII-UHFFFAOYSA-N    		 CC1=C(C(=O)NO1)[S](=O)(=O)Nc2cccc(c2)c3n
    nsc3Cl; CC=1ONC(=O)C=1S(=O)(=O)Nc1cccc(c
    1)c1nnsc1Cl; CC1=C(C(=O)NO1)S(=O)(=O)Nc2
    cccc(c2)c3c(snn3)Cl    		 N-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide
    13373
    A1AV0    		 1 C20 H20 Cl F3 N4 O3 S InChI=1S/C20H20ClF3N4O3S/
    c1-13(29)28-5-4-14-10-16(
    2-3-17(14)28)32(30,31)27-
    8-6-26(7-9-27)19-12-15(20
    (22,23)24)11-18(21)25-19/
    h2-3,10-12H,4-9H2,1H3;
    XUVPJMIGLMALBU-UHFFFAOYSA-N    		 CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC
    3)c4cc(cc(Cl)n4)C(F)(F)F; O=S(=O)(c1cc2C
    CN(C(C)=O)c2cc1)N1CCN(CC1)c1cc(cc(Cl)n1)
    C(F)(F)F; CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)
    N3CCN(CC3)c4cc(cc(n4)Cl)C(F)(F)F    		 1-(5-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one
    13374
    A1AV1    		 3 C23 H21 N5 O3 InChI=1S/C23H21N5O3/c1-28
    (13-20-12-22(31-26-20)14-
    2-3-14)23(29)18-9-17(10-1
    9(11-18)25-27-24)15-4-5-2
    1-16(8-15)6-7-30-21/h4-5,
    8-12,14H,2-3,6-7,13H2,1H3;
    QUHPTGKAAIBODP-UHFFFAOYSA-N    		 CN(Cc1cc(on1)C1CC1)C(=O)c1cc(cc(\N=[N+]=
    [N-])c1)c1ccc2OCCc2c1; CN(Cc1cc(on1)C2CC
    2)C(=O)c3cc(cc(c3)N=[N+]=[N-])c4ccc5c(c4
    )CCO5; CN(Cc1cc(on1)C2CC2)C(=O)c3cc(cc(c
    3)c4ccc5OCCc5c4)N=[N+]=[N-]    		 (5P)-3-azido-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-N-methylbenzamide
    13375
    A1AV2
    CHEMBL5595500    		 5 C25 H24 Cl2 N6 O3 S InChI=1S/C25H24Cl2N6O3S/c
    1-15(23-19(26)9-28-10-20(
    23)27)36-17-4-5-21-18(7-1
    7)24(31-30-21)16-3-6-22(2
    9-8-16)32-11-25(12-32)13-
    33(14-25)37(2,34)35/h3-10
    ,15H,11-14H2,1-2H3,(H,30,
    31)/t15-/m1/s1;
    JOAFWIHZEBKYQK-OAHLLOKOSA-N    		 CS(=O)(=O)N1CC2(CN(C2)c2ccc(cn2)c2n[NH]c
    3ccc(cc32)OC(C)c2c(Cl)cncc2Cl)C1; C[C@@H
    ](Oc1ccc2[nH]nc(c3ccc(nc3)N4CC5(C4)CN(C5
    )[S](C)(=O)=O)c2c1)c6c(Cl)cncc6Cl; C[C@H
    ](c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)c4
    ccc(nc4)N5CC6(C5)CN(C6)S(=O)(=O)C; C[CH]
    (Oc1ccc2[nH]nc(c3ccc(nc3)N4CC5(C4)CN(C5)
    [S](C)(=O)=O)c2c1)c6c(Cl)cncc6Cl; CC(c1c
    (cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)c4ccc(n
    c4)N5CC6(C5)CN(C6)S(=O)(=O)C    		 (3P)-5-[(1R)-1-(3,5-dichloropyridin-4-yl)ethoxy]-3-{6-[6-(methanesulfonyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridin-3-yl}-1H-indazole
    13376
    A1AV3    		 1 C23 H28 N4 O4 InChI=1S/C23H28N4O4/c1-14
    (2)10-19(27-23(31)20-12-1
    5-6-3-4-8-18(15)26-20)22(
    30)25-17(13-28)11-16-7-5-
    9-24-21(16)29/h3-9,12,14,
    17,19,26,28H,10-11,13H2,1
    -2H3,(H,24,29)(H,25,30)(H
    ,27,31)/t17-,19-/m0/s1;
    QGBHNSLEOAYSRW-HKUYNNGSSA-N    		 CC(C)CC(C(=O)NC(CC1=CC=CNC1=O)CO)NC(=O)c
    2cc3ccccc3[nH]2; CC(C)C[CH](NC(=O)c1[nH]
    c2ccccc2c1)C(=O)N[CH](CO)CC3=CC=CNC3=O;
    O=C1NC=CC=C1CC(CO)NC(=O)C(CC(C)C)NC(=O)c
    1cc2ccccc2[NH]1; CC(C)C[C@H](NC(=O)c1[nH
    ]c2ccccc2c1)C(=O)N[C@H](CO)CC3=CC=CNC3=O
    ; CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CNC1=
    O)CO)NC(=O)c2cc3ccccc3[nH]2    		 N-[(2S)-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
    13377
    A1AV4    		 1 C19 H23 Cl N5 O InChI=1S/C19H22ClN5O/c1-2
    3-10-15(9-21-23)25-19-7-1
    7(18(20)6-14(19)8-22-25)1
    3-2-4-24(5-3-13)16-11-26-
    12-16/h6-10,13,16H,2-5,11
    -12H2,1H3/p+1;
    QNTMOHJVKJNXDF-UHFFFAOYSA-O    		 Cn1cc(cn1)n2c3cc(c(cc3cn2)Cl)C4CC[NH+](C
    C4)C5COC5; Cn1cc(cn1)n1ncc2cc(Cl)c(cc12)
    C1CC[NH+](CC1)C1COC1; Cn1cc(cn1)n2ncc3cc
    (Cl)c(cc23)C4CC[NH+](CC4)C5COC5    		 (1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium
    13378
    A1AV5    		 2 C22 H28 N4 O5 InChI=1S/C22H28N4O5/c1-13
    (2)7-18(21(28)24-14(10-27
    )8-15-11-31-12-23-15)26-2
    2(29)19-9-16-17(25-19)5-4
    -6-20(16)30-3/h4-6,9,11-1
    4,18,25,27H,7-8,10H2,1-3H
    3,(H,24,28)(H,26,29)/t14-
    ,18-/m0/s1;
    JODVTPBBFRHZCY-KSSFIOAISA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](Cc1cocn1)CO)NC
    (=O)c2cc3c([nH]2)cccc3OC; COc1cccc2[nH]c
    (cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](CO)Cc
    3cocn3; COc1cccc2[NH]c(cc12)C(=O)NC(CC(C
    )C)C(=O)NC(Cc1cocn1)CO; COc1cccc2[nH]c(c
    c12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C
    c3cocn3; CC(C)CC(C(=O)NC(Cc1cocn1)CO)NC(
    =O)c2cc3c([nH]2)cccc3OC    		 N-[(2S)-1-{[(2S)-1-hydroxy-3-(1,3-oxazol-4-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    13379
    A1AV6    		 1 C16 H21 N3 O3 InChI=1S/C16H21N3O3/c1-9(
    2)7-12(15(17)20)19-16(21)
    13-8-10-11(18-13)5-4-6-14
    (10)22-3/h4-6,8-9,12,18H,
    7H2,1-3H3,(H2,17,20)(H,19
    ,21)/t12-/m0/s1;
    ITEMZIMXDSGBIL-LBPRGKRZSA-N    		 NC(=O)C(CC(C)C)NC(=O)c1cc2c(cccc2OC)[NH]
    1; CC(C)CC(C(=O)N)NC(=O)c1cc2c([nH]1)ccc
    c2OC; COc1cccc2[nH]c(cc12)C(=O)N[C@@H](C
    C(C)C)C(N)=O; CC(C)C[C@@H](C(=O)N)NC(=O)
    c1cc2c([nH]1)cccc2OC; COc1cccc2[nH]c(cc1
    2)C(=O)N[CH](CC(C)C)C(N)=O    		 N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    13380
    A1AV7    		 1 C24 H30 N4 O5 InChI=1S/C24H30N4O5/c1-14
    (2)10-19(23(31)26-16(13-2
    9)11-15-6-5-9-25-22(15)30
    )28-24(32)20-12-17-18(27-
    20)7-4-8-21(17)33-3/h4-9,
    12,14,16,19,27,29H,10-11,
    13H2,1-3H3,(H,25,30)(H,26
    ,31)(H,28,32)/t16-,19-/m0
    /s1;
    HCSRNUQFJDTQOI-LPHOPBHVSA-N    		 COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)
    C(=O)N[C@H](CO)CC3=CC=CNC3=O; O=C1NC=CC=
    C1CC(CO)NC(=O)C(CC(C)C)NC(=O)c1cc2c(OC)c
    ccc2[NH]1; COc1cccc2[nH]c(cc12)C(=O)N[CH
    ](CC(C)C)C(=O)N[CH](CO)CC3=CC=CNC3=O; CC
    (C)C[C@@H](C(=O)N[C@@H](CC1=CC=CNC1=O)CO
    )NC(=O)c2cc3c([nH]2)cccc3OC; CC(C)CC(C(=
    O)NC(CC1=CC=CNC1=O)CO)NC(=O)c2cc3c([nH]2
    )cccc3OC    		 N-[(2S)-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    13381
    A1AV8    		 1 C5 H9 N O2 InChI=1S/C5H9NO2/c1-2-3-6
    -4-5(7)8/h2,6H,1,3-4H2,(H
    ,7,8);
    YVWGGGZYGSZDKW-UHFFFAOYSA-N    		 C=CCNCC(=O)O; OC(=O)CNCC=C N-(prop-2-en-1-yl)glycine;
    N-allylglycine
    13382
    A1AV9    		 12 C26 H22 Cl N O6 InChI=1S/C26H22ClNO6/c1-1
    3-17-10-19-20(15-5-7-16(2
    7)8-6-15)12-33-23(19)14(2
    )24(17)34-26(32)18(13)11-
    22(29)28-9-3-4-21(28)25(3
    0)31/h5-8,10,12,21H,3-4,9
    ,11H2,1-2H3,(H,30,31)/t21
    -/m1/s1;
    AKQCCBGXRNNPLS-OAQYLSRUSA-N    		 Cc1c2c(cc3c1OC(=O)C(=C3C)CC(=O)N4CCC[C@@
    H]4C(=O)O)c(co2)c5ccc(cc5)Cl; Cc1c2c(cc3
    c1OC(=O)C(=C3C)CC(=O)N4CCCC4C(=O)O)c(co2
    )c5ccc(cc5)Cl; CC1=C(CC(=O)N2CCC[CH]2C(O
    )=O)C(=O)Oc3c(C)c4occ(c5ccc(Cl)cc5)c4cc1
    3; O=C(O)C1CCCN1C(=O)CC1=C(C)c2cc3c(occ3
    c3ccc(Cl)cc3)c(C)c2OC1=O; CC1=C(CC(=O)N2
    CCC[C@@H]2C(O)=O)C(=O)Oc3c(C)c4occ(c5ccc
    (Cl)cc5)c4cc13    		 Targocil-II;
    1-{[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g][1]benzopyran-6-yl]acetyl}-D-proline
    13383
    A1AVA    		 2 C8 H17 N O5 InChI=1S/C8H17NO5/c1-5(12
    )9-6(3-10)2-7(13)8(14)4-1
    1/h6-8,10-11,13-14H,2-4H2
    ,1H3,(H,9,12)/t6-,7+,8-/m
    1/s1;
    LGGVICIJYZNZDM-GJMOJQLCSA-N    		 CC(=O)NC(CC(C(CO)O)O)CO; CC(=O)N[C@H](C[
    C@@H]([C@@H](CO)O)O)CO; CC(=O)N[C@@H](CO
    )C[C@H](O)[C@H](O)CO; CC(=O)N[CH](CO)C[C
    H](O)[CH](O)CO; OC(CC(NC(C)=O)CO)C(O)CO    		 2-acetamido-2,3-dideoxy-D-ribo-hexitol
    13384
    A1AVC    		 12 C31 H48 O2 InChI=1S/C31H48O2/c1-22(2
    )12-9-13-23(3)14-10-15-24
    (4)16-11-17-25(5)20-21-27
    -26(6)30(32)28-18-7-8-19-
    29(28)31(27)33/h7-8,18-20
    ,22-24,32-33H,9-17,21H2,1
    -6H3/b25-20+/t23-,24-/m1/
    s1;
    BUFJIHPUGZHTHL-NKFFZRIASA-N    		 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(/C)=C/
    Cc1c(C)c(O)c2ccccc2c1O; CC(C)CCC[CH](C)C
    CC[CH](C)CCCC(C)=CCc1c(C)c(O)c2ccccc2c1O
    ; Cc1c(c(c2ccccc2c1O)O)C/C=C(\C)/CCC[C@H
    ](C)CCC[C@H](C)CCCC(C)C; Cc1c(c(c2ccccc2
    c1O)O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C; CC(
    C)CCCC(C)CCCC(C)CCCC(\C)=C\Cc1c(C)c(O)c2
    ccccc2c1O    		 vitamin K1 hydroquinone;
    2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol
    13385
    A1AVD    		 2 C20 H24 N2 Rh InChI=1S/C10H15.C9H7N2.CH
    3.Rh/c1-6-7(2)9(4)10(5)8(
    6)3;10-8-5-1-3-7-4-2-6-11
    -9(7)8;;/h1-5H3;1-6,10H;1
    H3;/q;-1;;+2;
    OGJMMRAAIAEDPR-UHFFFAOYSA-N    		 C[Rh]([n+]1cccc2cccc(N)c12)C3(C)C(=C(C)C
    (=C3C)C)C; CC12=C3([Rh]1456(C2(=C4(C53C)
    C)C)([N]c7cccc8c7[n+]6ccc8)C)C; CC12=C3(
    C)C4(C)=C5(C)C1(C)[Rh]12345(C)Nc2cccc3cc
    c[n+]1c32    		 Rh(pentamethylcyclopentadiene)(8-aminoquinoline)Cl
    13386
    A1AVE    		 2 C27 H37 F N6 O2 InChI=1S/C27H37FN6O2/c1-5
    -34(19(2)3)25(35)21-14-20
    (28)6-7-22(21)36-24-23(29
    -18-30-31-24)33-16-27(17-
    33)10-12-32(13-11-27)15-2
    6(4)8-9-26/h6-7,14,18-19H
    ,5,8-13,15-17H2,1-4H3;
    YMBLOJOTVSUYOD-UHFFFAOYSA-N    		 CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2
    (CCN(CC2)CC2(C)CC2)C1; CCN(C(C)C)C(=O)c1
    cc(F)ccc1Oc2nncnc2N3CC4(CCN(CC4)CC5(C)CC
    5)C3; CCN(C(C)C)C(=O)c1cc(ccc1Oc2c(ncnn2
    )N3CC4(C3)CCN(CC4)CC5(CC5)C)F    		 N-ethyl-5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]-N-(propan-2-yl)benzamide
    13387
    A1AVF    		 2 C27 H33 F N6 O2 InChI=1S/C27H33FN6O2/c1-2
    6(4-5-26)14-32-8-6-27(7-9
    -32)15-33(16-27)24-25(31-
    30-17-29-24)36-22-3-2-20(
    28)10-19(22)13-34-21-11-1
    8(21)12-23(34)35/h2-3,10,
    17-18,21H,4-9,11-16H2,1H3
    /t18-,21-/m1/s1;
    LRPNEYBAGFSHDQ-WIYYLYMNSA-N    		 CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5c
    cc(cc5CN6C7CC7CC6=O)F; CC1(CC1)CN2CCC3(C
    C2)CN(C3)c4c(nncn4)Oc5ccc(cc5CN6[C@@H]7C
    [C@@H]7CC6=O)F; CC1(CC1)CN2CCC3(CC2)CN(C
    3)c4ncnnc4Oc5ccc(F)cc5CN6[CH]7C[CH]7CC6=
    O; CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5
    ccc(F)cc5CN6[C@@H]7C[C@@H]7CC6=O; O=C1CC
    2CC2N1Cc1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC2
    )CC2(C)CC2)C1    		 (1R,5R)-2-({5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}methyl)-2-azabicyclo[3.1.0]hexan-3-one
    13388
    A1AVG    		 2 C28 H35 F N6 O3 InChI=1S/C28H35FN6O3/c1-2
    7(6-7-27)15-33-10-8-28(9-
    11-33)16-34(17-28)24-25(3
    2-31-18-30-24)38-23-5-2-1
    9(29)12-22(23)26(36)35-20
    -3-4-21(35)14-37-13-20/h2
    ,5,12,18,20-21H,3-4,6-11,
    13-17H2,1H3/t20-,21+;
    DBKDYJJSZDWBCU-OYRHEFFESA-N    		 CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc
    (F)cc5C(=O)N6[C@H]7CC[C@@H]6COC7; CC1(CC
    1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5ccc(cc5
    C(=O)N6[C@@H]7CC[C@H]6COC7)F; CC1(CC1)CN
    2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5C(=O
    )N6[CH]7CC[CH]6COC7; CC1(CC1)CN1CCC2(CC1
    )CN(C2)c1ncnnc1Oc1ccc(F)cc1C(=O)N1C2CCC1
    COC2; CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn
    4)Oc5ccc(cc5C(=O)N6C7CCC6COC7)F    		 {5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone
    13389
    A1AVI
    CHEMBL266458    		 1 C13 H8 O6 InChI=1S/C13H8O6/c14-8-1-
    5-6-2-9(15)11(17)4-12(6)1
    9-13(18)7(5)3-10(8)16/h1-
    4,14-17H;
    OSFIGXJLZQHGJN-UHFFFAOYSA-N    		 c1c-2c(cc(c1O)O)C(=O)Oc3c2cc(c(c3)O)O; O
    c1cc2OC(=O)c3cc(O)c(O)cc3c2cc1O; Oc1cc2c
    3cc(O)c(O)cc3OC(=O)c2cc1O    		 cladophorol A;
    2,3,8,9-tetrahydroxy-6H-dibenzo[b,d]pyran-6-one
    13390
    A1AVJ    		 1 C16 H32 N4 O8 InChI=1S/C16H32N4O8/c1-5(
    22)20-9(4-21)12(25)15-10(
    23)3-8(19)16(28-15)27-14-
    7(18)2-6(17)11(24)13(14)2
    6/h6-16,21,23-26H,2-4,17-
    19H2,1H3,(H,20,22)/t6-,7+
    ,8-,9+,10+,11+,12-,13-,14
    -,15+,16+/m1/s1;
    MJGXTLDNWXSQPF-JBBPOTEGSA-N    		 CC(=O)NC(CO)C(C1C(CC(C(O1)OC2C(CC(C(C2O)
    O)N)N)N)O)O; CC(=O)N[CH](CO)[CH](O)[CH]1
    O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O
    )[CH](N)C[CH]1O; CC(=O)NC(CO)C(O)C1OC(OC
    2C(O)C(O)C(N)CC2N)C(N)CC1O; CC(=O)N[C@@H
    ](CO)[C@H]([C@@H]1[C@H](C[C@H]([C@H](O1)
    O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O)N)
    N)N)O)O; CC(=O)N[C@@H](CO)[C@@H](O)[C@H]
    1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H]
    (O)[C@H]2O)[C@H](N)C[C@@H]1O    		 (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 7-acetamido-2-amino-2,3,7-trideoxy-L-glycero-alpha-D-allo-octopyranoside
    13391
    A1AVK    		 6 C22 H23 Cl F N3 O2 InChI=1S/C22H23ClFN3O2/c1
    -13(2)12-27(22(29)26-15-8
    -9-20(24)19(23)10-15)14(3
    )18-11-25-21(28)17-7-5-4-
    6-16(17)18/h4-11,13-14H,1
    2H2,1-3H3,(H,25,28)(H,26,
    29)/t14-/m1/s1;
    GKFLVTCVDVUITL-CQSZACIVSA-N    		 C[C@H](C1=CNC(=O)c2c1cccc2)N(CC(C)C)C(=O
    )Nc3ccc(c(c3)Cl)F; Fc1ccc(cc1Cl)NC(=O)N(
    CC(C)C)C(C)C1=CNC(=O)c2ccccc12; CC(C)CN(
    C(C)C1=CNC(=O)c2c1cccc2)C(=O)Nc3ccc(c(c3
    )Cl)F; CC(C)CN([C@H](C)C1=CNC(=O)c2ccccc
    12)C(=O)Nc3ccc(F)c(Cl)c3; CC(C)CN([CH](C
    )C1=CNC(=O)c2ccccc12)C(=O)Nc3ccc(F)c(Cl)
    c3    		 N'-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-N-[(1R)-1-(1-oxo-1,2-dihydroisoquinolin-4-yl)ethyl]urea
    13392
    A1AVL    		 1 C16 H14 F2 N4 O7 S2 InChI=1S/C16H14F2N4O7S2/c
    1-30(23,24)21-16-19-9-22(
    20-16)10-6-14(17)13(15(18
    )7-10)8-28-11-2-4-12(5-3-
    11)29-31(25,26)27/h2-7,9H
    ,8H2,1H3,(H,20,21)(H,25,2
    6,27);
    OBVUSHOELYWBEI-UHFFFAOYSA-N    		 CS(=O)(=O)Nc1ncn(n1)c2cc(c(c(c2)F)COc3cc
    c(cc3)OS(=O)(=O)O)F; C[S](=O)(=O)Nc1ncn(
    n1)c2cc(F)c(COc3ccc(O[S](O)(=O)=O)cc3)c(
    F)c2; O=S(=O)(O)Oc1ccc(cc1)OCc1c(F)cc(cc
    1F)n1cnc(n1)NS(C)(=O)=O    		 4-({2,6-difluoro-4-[3-(methanesulfonamido)-1H-1,2,4-triazol-1-yl]phenyl}methoxy)phenyl hydrogen sulfate
    13393
    A1AVM    		 3 C9 H11 N O S InChI=1S/C9H11NOS/c10-5-7
    -1-3-8(4-2-7)9(11)6-12/h1
    -4,12H,5-6,10H2;
    RSELOZFHABFVKC-UHFFFAOYSA-N    		 NCc1ccc(cc1)C(=O)CS; c1cc(ccc1CN)C(=O)CS 1-[4-(aminomethyl)phenyl]-2-sulfanylethan-1-one
    13394
    A1AVN    		 1 C10 H13 N O S InChI=1S/C10H13NOS/c11-5-
    4-8-2-1-3-9(6-8)10(12)7-1
    3/h1-3,6,13H,4-5,7,11H2;
    YLYPEWQEFJSWJB-UHFFFAOYSA-N    		 NCCc1cccc(c1)C(=O)CS; c1cc(cc(c1)C(=O)CS
    )CCN    		 1-[3-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one
    13395
    A1AVP    		 1 C11 H15 N O S InChI=1S/C11H15NOS/c12-7-
    1-2-9-3-5-10(6-4-9)11(13)
    8-14/h3-6,14H,1-2,7-8,12H
    2;
    OZSHBNBXWNRHLO-UHFFFAOYSA-N    		 c1cc(ccc1CCCN)C(=O)CS; NCCCc1ccc(cc1)C(=
    O)CS; SCC(=O)c1ccc(CCCN)cc1    		 1-[4-(3-aminopropyl)phenyl]-2-sulfanylethan-1-one
    13396
    A1AVQ    		 1 C10 H13 N O S InChI=1S/C10H13NOS/c11-6-
    5-8-1-3-9(4-2-8)10(12)7-1
    3/h1-4,13H,5-7,11H2;
    NYLZSDYWRQULOF-UHFFFAOYSA-N    		 c1cc(ccc1CCN)C(=O)CS; NCCc1ccc(cc1)C(=O)
    CS    		 1-[4-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one
    13397
    A1AVR    		 1 C9 H11 N O S InChI=1S/C9H11NOS/c10-5-7
    -2-1-3-8(4-7)9(11)6-12/h1
    -4,12H,5-6,10H2;
    YLFKZKMYAGKUCQ-UHFFFAOYSA-N    		 NCc1cccc(c1)C(=O)CS; c1cc(cc(c1)C(=O)CS)
    CN    		 1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one
    13398
    A1AVS
    CHEMBL1275661    		 2 C11 H10 N2 O3 InChI=1S/C11H10N2O3/c14-9
    -8(10(15)13-11(16)12-9)6-
    7-4-2-1-3-5-7/h1-5,8H,6H2
    ,(H2,12,13,14,15,16);
    MENIJRPFVLNJIH-UHFFFAOYSA-N    		 c1ccc(cc1)CC2C(=O)NC(=O)NC2=O; O=C1NC(=O
    )C(Cc2ccccc2)C(=O)N1; O=C1NC(=O)NC(=O)C1
    Cc1ccccc1    		 5-benzyl-1,3-diazinane-2,4,6-trione
    13399
    A1AVT    		 0 C27 H17 N3 O InChI=1S/C27H17N3O/c31-27
    -26-22-14-19-8-2-5-11-29(
    19)16-24(22)21-13-18-7-1-
    4-10-28(18)17-25(21)23(26
    )15-20-9-3-6-12-30(20)27/
    h1-17H/q+2;
    XPULADKVNXYMFV-UHFFFAOYSA-N    		 c1cc[n+]2cc3c(cc2c1)c4c[n+]5ccccc5cc4c6c
    3C=C7C=CC=CN7C6=O; O=C1N2C=CC=CC2=Cc3c4c
    [n+]5ccccc5cc4c6c[n+]7ccccc7cc6c13; O=C1
    c2c(C=C3C=CC=CN31)c1c[n+]3ccccc3cc1c1c[n
    +]3ccccc3cc21    		 (5S)-6-oxo-6H-dipyrido[1,2-b:1',2'-j]quinolizino[3,2-f][2,8]phenanthroline-12,19-diium
    13400
    A1AVU    		 0 C5 H10 F N O2 InChI=1S/C5H10FNO2/c1-3(2
    -6)4(7)5(8)9/h3-4H,2,7H2,
    1H3,(H,8,9)/t3-,4+/m1/s1;
    ZNUPMBDTGNNZMF-DMTCNVIQSA-N    		 CC(CF)C(N)C(=O)O; CC(CF)C(C(=O)O)N; C[C@
    H](CF)[C@@H](C(=O)O)N; C[CH](CF)[CH](N)C
    (O)=O; C[C@H](CF)[C@H](N)C(O)=O    		 (3S)-4-fluoro-L-valine
    Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).