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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
    13001
    A1AJS    		 2 C10 H12 N2 O InChI=1S/C10H12N2O/c13-9-
    4-7-12(8-5-9)10-3-1-2-6-1
    1-10/h1-3,6H,4-5,7-8H2;
    CSNJUQMJDHNKHI-UHFFFAOYSA-N    		 c1ccnc(c1)N2CCC(=O)CC2; O=C1CCN(CC1)c2cc
    ccn2; O=C1CCN(CC1)c1ncccc1    		 1-(pyridin-2-yl)piperidin-4-one
    13002
    A1AJT    		 1 C10 H16 N2 S InChI=1S/C10H16N2S/c1-8(6
    -11)12-4-2-10-9(7-12)3-5-
    13-10/h3,5,8H,2,4,6-7,11H
    2,1H3/t8-/m0/s1;
    MQKOIUAPLLHABT-QMMMGPOBSA-N    		 C[CH](CN)N1CCc2sccc2C1; C[C@H](CN)N1CCc2
    sccc2C1; C[C@@H](CN)N1CCc2c(ccs2)C1; CC(
    CN)N1CCc2c(ccs2)C1; CC(CN)N1CCc2sccc2C1    		 (2R)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)propan-1-amine
    13003
    A1AJU    		 1 C5 H6 N2 InChI=1S/C5H6N2/c1-2-5-3-
    6-4-7-5/h2-4H,1H2,(H,6,7);
    MHQZDNQHLGFBRN-UHFFFAOYSA-N    		 C=Cc1c[nH]cn1; C=Cc1c[NH]cn1 4-ethenyl-1H-imidazole
    13004
    A1AJV
    CHEMBL5400064    		 1 C7 H11 N2 InChI=1S/C7H11N2/c1-4-7-5
    -6-8(2)9(7)3/h4-6H,1H2,2-
    3H3/q+1;
    RGGYXESXCZRPIW-UHFFFAOYSA-N    		 C[n+]1ccc(C=C)n1C; Cn1c(cc[n+]1C)C=C; Cn
    1c(C=C)cc[n+]1C    		 3-ethenyl-1,2-dimethyl-pyrazole
    13005
    A1AJW
    CHEMBL5441598    		 3 C11 H16 N4 O InChI=1S/C11H16N4O/c1-7(2
    )9(5-16)15-11-8-3-4-12-10
    (8)13-6-14-11/h3-4,6-7,9,
    16H,5H2,1-2H3,(H2,12,13,1
    4,15)/t9-/m0/s1;
    UQNGWKIAUTZMKI-VIFPVBQESA-N    		 CC(C)C(CO)Nc1c2cc[nH]c2ncn1; CC(C)[C@H](
    CO)Nc1c2cc[nH]c2ncn1; CC(C)[CH](CO)Nc1nc
    nc2[nH]ccc12; CC(C)[C@H](CO)Nc1ncnc2[nH]
    ccc12; CC(C)C(CO)Nc1ncnc2[NH]ccc21    		 (2R)-3-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
    13006
    A1AJX
    CHEMBL5441741    		 1 C11 H15 N5 O InChI=1S/C11H15N5O/c1-6(2
    )8(9(12)17)16-11-7-3-4-13
    -10(7)14-5-15-11/h3-6,8H,
    1-2H3,(H2,12,17)(H2,13,14
    ,15,16)/t8-/m1/s1;
    RBCLNCQDYKLDOO-MRVPVSSYSA-N    		 CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(N)=O; CC
    (C)[CH](Nc1ncnc2[nH]ccc12)C(N)=O; NC(=O)
    C(Nc1ncnc2[NH]ccc21)C(C)C; CC(C)[C@H](C(
    =O)N)Nc1c2cc[nH]c2ncn1; CC(C)C(C(=O)N)Nc
    1c2cc[nH]c2ncn1    		 N~2~-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valinamide
    13007
    A1AJY
    CHEMBL5412663    		 1 C8 H10 N InChI=1S/C8H10N/c1-3-8-5-
    4-6-9(2)7-8/h3-7H,1H2,2H3
    /q+1;
    WVZHSQIASVAADH-UHFFFAOYSA-N    		 C[n+]1cccc(c1)C=C; C[n+]1cccc(C=C)c1 3-ethenyl-1-methyl-pyridine
    13008
    A1AJZ
    CHEMBL4585547    		 4 C6 H10 N2 O2 InChI=1S/C6H10N2O2/c1-4-5
    (2-3-9)6(10)8-7-4/h9H,2-3
    H2,1H3,(H2,7,8,10);
    DJBJHPDVWKRAJB-UHFFFAOYSA-N    		 CC1=C(CCO)C(=O)NN1; OCCC=1C(=O)NNC=1C; C
    C1=C(C(=O)NN1)CCO    		 4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
    13009
    A1AK0
    CHEMBL5441409    		 6 C17 H16 N8 O2 InChI=1S/C17H16N8O2/c1-27
    -11-4-2-10(3-5-11)13(8-14
    -22-24-25-23-14)21-17(26)
    15-12-6-7-18-16(12)20-9-1
    9-15/h2-7,9,13H,8H2,1H3,(
    H,21,26)(H,18,19,20)(H,22
    ,23,24,25)/t13-/m1/s1;
    DMABAHOUGOIDPW-CYBMUJFWSA-N    		 COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3n
    cnc4[nH]ccc34; COc1ccc(cc1)C(Cc2[nH]nnn2
    )NC(=O)c3c4cc[nH]c4ncn3; COc1ccc(cc1)[CH
    ](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34; CO
    c1ccc(cc1)C(NC(=O)c1ncnc2[NH]ccc21)Cc1nn
    n[NH]1; COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)N
    C(=O)c3c4cc[nH]c4ncn3    		 N-[(1R)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
    13010
    A1AK1    		 1 C20 H23 N5 O3 InChI=1S/C20H23N5O3/c1-11
    (2)17(12-4-5-15-16(8-12)2
    8-7-6-27-15)25-19-13-9-14
    (20(26)21-3)24-18(13)22-1
    0-23-19/h4-5,8-11,17H,6-7
    H2,1-3H3,(H,21,26)(H2,22,
    23,24,25)/t17-/m0/s1;
    UZPCBHYJXPREOY-KRWDZBQOSA-N    		 CNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4OC
    COc4c3)c2c1; CNC(=O)c1cc2c([NH]1)ncnc2NC
    (c1ccc2OCCOc2c1)C(C)C; CC(C)C(c1ccc2c(c1
    )OCCO2)Nc3c4cc([nH]c4ncn3)C(=O)NC; CC(C)
    [C@@H](c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4nc
    n3)C(=O)NC; CNC(=O)c1[nH]c2ncnc(N[C@@H](
    C(C)C)c3ccc4OCCOc4c3)c2c1    		 4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    13011
    A1AK2
    CHEMBL5441417    		 2 C19 H22 N4 O2 S InChI=1S/C19H22N4O2S/c1-1
    2(2)17(23-19-15-7-8-20-18
    (15)21-11-22-19)14-6-5-13
    -4-3-9-26(24,25)16(13)10-
    14/h5-8,10-12,17H,3-4,9H2
    ,1-2H3,(H2,20,21,22,23)/t
    17-/m0/s1;
    WLJITGAGZLIWOY-KRWDZBQOSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc[
    nH]c4ncn3; CC(C)C(Nc1ncnc2[NH]ccc21)c1cc
    c2CCCS(=O)(=O)c2c1; CC(C)[CH](Nc1ncnc2[n
    H]ccc12)c3ccc4CCC[S](=O)(=O)c4c3; CC(C)[
    C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc[n
    H]c4ncn3; CC(C)[C@H](Nc1ncnc2[nH]ccc12)c
    3ccc4CCC[S](=O)(=O)c4c3    		 7-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13012
    A1AK3
    CHEMBL5441782    		 1 C25 H32 N6 O3 S InChI=1S/C25H32N6O3S/c1-1
    5(2)22(17-7-6-16-5-4-10-3
    5(33,34)21(16)11-17)30-24
    -19-12-20(29-23(19)26-14-
    27-24)25(32)28-18-8-9-31(
    3)13-18/h6-7,11-12,14-15,
    18,22H,4-5,8-10,13H2,1-3H
    3,(H,28,32)(H2,26,27,29,3
    0)/t18-,22+/m1/s1;
    QEVYAPKJBMOYGR-GCJKJVERSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)N[C@H
    ]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4; CC(
    C)[CH](Nc1ncnc2[nH]c(cc12)C(=O)N[CH]3CCN
    (C)C3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[C@
    @H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH
    ]c4ncn3)C(=O)N[C@H]5CCN(C5)C; CC(C)C(c1c
    cc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3
    )C(=O)NC5CCN(C5)C; CN1CCC(C1)NC(=O)c1cc2
    c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C
    (C)C    		 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-[(3R)-1-methylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    13013
    A1AK4
    CHEMBL5441431    		 1 C27 H29 N5 O3 S InChI=1S/C27H29N5O3S/c1-1
    6(2)24(19-10-9-17-8-5-11-
    36(34,35)23(17)13-19)32-2
    6-21-14-22(31-25(21)29-15
    -30-26)18-6-4-7-20(12-18)
    27(33)28-3/h4,6-7,9-10,12
    -16,24H,5,8,11H2,1-3H3,(H
    ,28,33)(H2,29,30,31,32)/t
    24-/m0/s1;
    BPNVAIFYCKUWBG-DEOSSOPVSA-N    		 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3
    c4cc([nH]c4ncn3)c5cccc(c5)C(=O)NC; CNC(=
    O)c1cccc(c1)c2[nH]c3ncnc(N[CH](C(C)C)c4c
    cc5CCC[S](=O)(=O)c5c4)c3c2; CNC(=O)c1ccc
    c(c1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)
    (=O)c2c1)C(C)C; CC(C)C(c1ccc2c(c1)S(=O)(
    =O)CCC2)Nc3c4cc([nH]c4ncn3)c5cccc(c5)C(=
    O)NC; CNC(=O)c1cccc(c1)c2[nH]c3ncnc(N[C@
    @H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2    		 (3M)-3-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-methylbenzamide
    13014
    A1AK5
    CHEMBL5441403    		 1 C25 H29 N5 O3 S InChI=1S/C25H29N5O3S/c1-1
    5(2)23(17-7-6-16-5-4-8-34
    (31,32)22(16)10-17)30-25-
    20-11-21(29-24(20)27-14-2
    8-25)18-9-19(12-26-3)33-1
    3-18/h6-7,9-11,13-15,23,2
    6H,4-5,8,12H2,1-3H3,(H2,2
    7,28,29,30)/t23-/m0/s1;
    UGVZWXXZWQCKKX-QHCPKHFHSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)c5cc(oc5)CNC; CNCc1occ(c1)c2[
    nH]c3ncnc(N[CH](C(C)C)c4ccc5CCC[S](=O)(=
    O)c5c4)c3c2; CC(C)[C@@H](c1ccc2c(c1)S(=O
    )(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cc(oc5)CN
    C; CNCc1cc(co1)c1cc2c([NH]1)ncnc2NC(c1cc
    c2CCCS(=O)(=O)c2c1)C(C)C; CNCc1occ(c1)c2
    [nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O
    )(=O)c5c4)c3c2    		 7-[(1S)-2-methyl-1-{[(6M)-6-{5-[(methylamino)methyl]furan-3-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13015
    A1AK6
    CHEMBL5441400    		 1 C24 H25 N7 O2 S InChI=1S/C24H25N7O2S/c1-1
    4(2)22(16-7-6-15-5-4-8-34
    (32,33)21(15)9-16)30-24-1
    7-10-19(29-23(17)26-13-27
    -24)18-12-28-31(3)20(18)1
    1-25/h6-7,9-10,12-14,22H,
    4-5,8H2,1-3H3,(H2,26,27,2
    9,30)/t22-/m0/s1;
    MYYOPRUFWDINOB-QFIPXVFZSA-N    		 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C
    #N)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[C@H](
    Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5C
    CC[S](=O)(=O)c5c4; CC(C)[C@@H](c1ccc2c(c
    1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn
    (c5C#N)C; N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc
    2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C; CC(C)C
    (c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4
    ncn3)c5cnn(c5C#N)C    		 (4M)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile
    13016
    A1AK7
    CHEMBL5441424    		 1 C25 H29 N7 O3 S InChI=1S/C25H29N7O3S/c1-1
    5(2)23(17-7-6-16-5-4-8-36
    (34,35)21(16)9-17)31-25-1
    9-10-20(30-24(19)27-14-28
    -25)18-11-29-32(12-18)13-
    22(33)26-3/h6-7,9-12,14-1
    5,23H,4-5,8,13H2,1-3H3,(H
    ,26,33)(H2,27,28,30,31)/t
    23-/m0/s1;
    DSXQJBKPJALISD-QHCPKHFHSA-N    		 CNC(=O)Cn1cc(cn1)c2[nH]c3ncnc(N[CH](C(C)
    C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2; CNC(=O)
    Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCC
    S(=O)(=O)c2c1)C(C)C; CNC(=O)Cn1cc(cn1)c2
    [nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O
    )(=O)c5c4)c3c2; CC(C)[C@@H](c1ccc2c(c1)S
    (=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5
    )CC(=O)NC; CC(C)C(c1ccc2c(c1)S(=O)(=O)CC
    C2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)NC    		 2-[(4M)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N-methylacetamide
    13017
    A1AK8    		 4 C12 H11 N O4 S2 InChI=1S/C12H11NO4S2/c14-
    18(15)11-7-4-8-12(9-11)19
    (16,17)13-10-5-2-1-3-6-10
    /h1-9,13,18H;
    ZVZXMHZBQNOFLG-UHFFFAOYSA-N    		 c1ccc(cc1)NS(=O)(=O)c2cccc(c2)S(=O)=O; O
    =[SH](=O)c1cccc(c1)[S](=O)(=O)Nc2ccccc2;
    O=S(=O)(Nc1ccccc1)c1cccc(c1)S(=O)=O    		 3-(dioxo-lambda~6~-sulfanyl)-N-phenylbenzene-1-sulfonamide
    13018
    A1AK9    		 1 C13 H15 N3 O2 InChI=1S/C13H15N3O2/c1-17
    -11-4-2-9(3-5-11)13-15-12
    (16-18-13)10-6-7-14-8-10/
    h2-5,10,14H,6-8H2,1H3/t10
    -/m0/s1;
    LCPXGPRZJSMWFF-JTQLQIEISA-N    		 COc1ccc(cc1)c2onc(n2)[C@H]3CCNC3; COc1cc
    c(cc1)c2nc(no2)C3CCNC3; COc1ccc(cc1)c2nc
    (no2)[C@H]3CCNC3; COc1ccc(cc1)c2onc(n2)[
    CH]3CCNC3; COc1ccc(cc1)c1nc(no1)C1CNCC1    		 5-(4-methoxyphenyl)-3-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
    13019
    A1AKA    		 3 C7 H11 N3 InChI=1S/C7H11N3/c1-6-4-9
    -10-3-2-8-5-7(6)10/h4,8H,
    2-3,5H2,1H3;
    GHWWEPXDSAHILS-UHFFFAOYSA-N    		 Cc1cnn2c1CNCC2; Cc1cnn2CCNCc12 (8S)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
    13020
    A1AKB
    CHEMBL1616670    		 3 C7 H15 N3 O InChI=1S/C7H15N3O/c1-9(2)
    7(11)10-5-3-8-4-6-10/h8H,
    3-6H2,1-2H3;
    XMFYMWXCIWIHAC-UHFFFAOYSA-N    		 CN(C)C(=O)N1CCNCC1; O=C(N(C)C)N1CCNCC1 N,N-dimethylpiperazine-1-carboxamide
    13021
    A1AKC    		 1 C12 H10 F3 N3 O InChI=1S/C12H10F3N3O/c1-1
    8-7-8(6-16-18)17-11(19)9-
    4-2-3-5-10(9)12(13,14)15/
    h2-7H,1H3,(H,17,19);
    HJOQMJVPFXCEBV-UHFFFAOYSA-N    		 O=C(Nc1cn(C)nc1)c1ccccc1C(F)(F)F; Cn1cc(
    cn1)NC(=O)c2ccccc2C(F)(F)F; Cn1cc(NC(=O)
    c2ccccc2C(F)(F)F)cn1    		 N-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)benzamide
    13022
    A1AKD
    CHEMBL5441734    		 1 C13 H17 N5 O InChI=1S/C13H17N5O/c1-8(2
    )10-13(19)15-5-6-18(10)12
    -9-3-4-14-11(9)16-7-17-12
    /h3-4,7-8,10H,5-6H2,1-2H3
    ,(H,15,19)(H,14,16,17)/t1
    0-/m1/s1;
    CQFMTHKPYLBMFG-SNVBAGLBSA-N    		 CC(C)C1C(=O)NCCN1c2c3cc[nH]c3ncn2; CC(C)
    [CH]1N(CCNC1=O)c2ncnc3[nH]ccc23; CC(C)[C
    @H]1N(CCNC1=O)c2ncnc3[nH]ccc23; CC(C)C1C
    (=O)NCCN1c1ncnc2[NH]ccc12; CC(C)[C@@H]1C
    (=O)NCCN1c2c3cc[nH]c3ncn2    		 (3R)-3-(propan-2-yl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
    13023
    A1AKE    		 1 C17 H14 N4 O4 InChI=1S/C17H14N4O4/c22-1
    6(14-11-3-5-18-15(11)20-8
    -19-14)21-13(17(23)24)10-
    1-2-12-9(7-10)4-6-25-12/h
    1-3,5,7-8,13H,4,6H2,(H,21
    ,22)(H,23,24)(H,18,19,20);
    GWSVTAOVQPLNIX-UHFFFAOYSA-N    		 c1cc2c(cc1C(C(=O)O)NC(=O)c3c4cc[nH]c4ncn
    3)CCO2; c1cc2c(cc1[C@@H](C(=O)O)NC(=O)c3
    c4cc[nH]c4ncn3)CCO2; OC(=O)[C@@H](NC(=O)
    c1ncnc2[nH]ccc12)c3ccc4OCCc4c3; O=C(O)C(
    NC(=O)c1ncnc2[NH]ccc21)c1cc2CCOc2cc1; OC
    (=O)[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc4OC
    Cc4c3    		 (2R)-(2,3-dihydro-1-benzofuran-5-yl)[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]acetic acid
    13024
    A1AKF
    CHEMBL5441742    		 1 C16 H13 F N4 O3 InChI=1S/C16H13FN4O3/c17-
    10-3-1-9(2-4-10)12(7-13(2
    2)23)21-16(24)14-11-5-6-1
    8-15(11)20-8-19-14/h1-6,8
    ,12H,7H2,(H,21,24)(H,22,2
    3)(H,18,19,20)/t12-/m1/s1;
    XQKDBXAKZGIFNS-GFCCVEGCSA-N    		 OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3c
    cc(F)cc3; c1cc(ccc1[C@@H](CC(=O)O)NC(=O)
    c2c3cc[nH]c3ncn2)F; Fc1ccc(cc1)C(CC(=O)O
    )NC(=O)c1ncnc2[NH]ccc12; OC(=O)C[CH](NC(
    =O)c1ncnc2[nH]ccc12)c3ccc(F)cc3; c1cc(cc
    c1C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2)F    		 (3R)-3-(4-fluorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
    13025
    A1AKG    		 2 C15 H13 N5 O3 InChI=1S/C15H13N5O3/c21-1
    2(22)7-11(9-1-4-16-5-2-9)
    20-15(23)13-10-3-6-17-14(
    10)19-8-18-13/h1-6,8,11H,
    7H2,(H,20,23)(H,21,22)(H,
    17,18,19)/t11-/m1/s1;
    HCKDZPDKIDVDLJ-LLVKDONJSA-N    		 c1c[nH]c2c1c(ncn2)C(=O)N[C@@H](CC(=O)O)c
    3ccncc3; c1c[nH]c2c1c(ncn2)C(=O)NC(CC(=O
    )O)c3ccncc3; OC(=O)C[CH](NC(=O)c1ncnc2[n
    H]ccc12)c3ccncc3; OC(=O)C[C@H](NC(=O)c1n
    cnc2[nH]ccc12)c3ccncc3; O=C(O)CC(NC(=O)c
    1ncnc2[NH]ccc12)c1ccncc1    		 (3R)-3-(pyridin-4-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
    13026
    A1AKH
    CHEMBL5441728    		 1 C17 H18 Br N3 O3 InChI=1S/C17H18BrN3O3/c1-
    21(2)13-7-8-14(19-10-13)1
    7(24)20-15(9-16(22)23)11-
    3-5-12(18)6-4-11/h3-8,10,
    15H,9H2,1-2H3,(H,20,24)(H
    ,22,23)/t15-/m1/s1;
    AIPFYHWZLYBABR-OAHLLOKOSA-N    		 CN(C)c1ccc(nc1)C(=O)N[C@@H](CC(O)=O)c2cc
    c(Br)cc2; CN(C)c1ccc(nc1)C(=O)NC(CC(=O)O
    )c2ccc(cc2)Br; CN(C)c1ccc(nc1)C(=O)N[CH]
    (CC(O)=O)c2ccc(Br)cc2; CN(C)c1ccc(nc1)C(
    =O)N[C@@H](CC(=O)O)c2ccc(cc2)Br; O=C(NC(
    CC(=O)O)c1ccc(Br)cc1)c1ccc(cn1)N(C)C    		 (3R)-3-(4-bromophenyl)-3-{[5-(dimethylamino)pyridine-2-carbonyl]amino}propanoic acid
    13027
    A1AKI
    CHEMBL5441957    		 1 C17 H15 Br N4 O3 InChI=1S/C17H15BrN4O3/c1-
    22-16-13(9-20-22)12(6-7-1
    9-16)17(25)21-14(8-15(23)
    24)10-2-4-11(18)5-3-10/h2
    -7,9,14H,8H2,1H3,(H,21,25
    )(H,23,24)/t14-/m1/s1;
    HNXRGQKHEKNAON-CQSZACIVSA-N    		 Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1ccnc2c1cnn
    2C; Cn1ncc2c(ccnc12)C(=O)N[CH](CC(O)=O)c
    3ccc(Br)cc3; Cn1ncc2c(ccnc12)C(=O)N[C@@H
    ](CC(O)=O)c3ccc(Br)cc3; Cn1c2c(cn1)c(ccn
    2)C(=O)NC(CC(=O)O)c3ccc(cc3)Br; Cn1c2c(c
    n1)c(ccn2)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3
    )Br    		 (3R)-3-(4-bromophenyl)-3-[(1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl)amino]propanoic acid
    13028
    A1AKJ    		 6 C11 H7 N3 O3 S InChI=1S/C11H7N3O3S/c15-1
    0-7-8(13-11(16)14(10)17)1
    2-9(18-7)6-4-2-1-3-5-6/h1
    -5,17H,(H,13,16);
    YJJAOPVQZWSUDF-UHFFFAOYSA-N    		 ON1C(=O)Nc2nc(sc2C1=O)c3ccccc3; c1ccc(cc
    1)c2nc3c(s2)C(=O)N(C(=O)N3)O; O=C1c2sc(n
    c2NC(=O)N1O)c1ccccc1    		 6-hydroxy-2-phenyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
    13029
    A1AKL    		 1 C11 H17 N3 O S InChI=1S/C11H17N3OS/c1-9(
    15)13-11-12-7-10(16-11)8-
    14-5-3-2-4-6-14/h7H,2-6,8
    H2,1H3,(H,12,13,15);
    WQUWVCYQJKWKDB-UHFFFAOYSA-N    		 CC(=O)Nc1sc(CN2CCCCC2)cn1; O=C(C)Nc1ncc(
    CN2CCCCC2)s1; CC(=O)Nc1ncc(s1)CN2CCCCC2    		 N-{5-[(piperidin-1-yl)methyl]-1,3-thiazol-2-yl}acetamide
    13030
    A1AKM
    CHEMBL5095251
    DB21591    		 2 C16 H22 F N5 O3 S InChI=1S/C16H22FN5O3S/c1-
    9-6-12(24-8-14-19-11(3)25
    -21-14)4-5-22(9)7-13-15(1
    7)20-16(26-13)18-10(2)23/
    h9,12H,4-8H2,1-3H3,(H,18,
    20,23)/t9-,12-/m0/s1;
    FRVXHWNHGWUTQO-CABZTGNLSA-N    		 Cc1nc(no1)CO[C@H]2CCN([C@H](C2)C)Cc3c(nc
    (s3)NC(=O)C)F; C[CH]1C[CH](CCN1Cc2sc(NC(
    C)=O)nc2F)OCc3noc(C)n3; C[C@H]1C[C@H](CC
    N1Cc2sc(NC(C)=O)nc2F)OCc3noc(C)n3; Cc1nc
    (no1)COC2CCN(C(C2)C)Cc3c(nc(s3)NC(=O)C)F
    ; Fc1nc(NC(=O)C)sc1CN1CCC(OCc2nc(C)on2)C
    C1C    		 N-[4-fluoro-5-({(2S,4S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]acetamide
    13031
    A1AKN
    CHEMBL5435445
    DB21537    		 1 C26 H22 Cl F3 N6 O3 S InChI=1S/C26H22ClF3N6O3S/
    c1-16(37)32-24(31)33-25(3
    5-40(38,39)21-13-9-19(10-
    14-21)26(28,29)30)36-15-2
    2(17-5-3-2-4-6-17)23(34-3
    6)18-7-11-20(27)12-8-18/h
    2-14,22H,15H2,1H3,(H3,31,
    32,33,35,37)/t22-/m1/s1;
    GYJPQNPVIJXXTA-JOCHJYFZSA-N    		 CC(=O)NC(=N)N=C(N[S](=O)(=O)c1ccc(cc1)C(
    F)(F)F)N2C[CH](c3ccccc3)C(=N2)c4ccc(Cl)c
    c4; [H]/N=C(/NC(=O)C)\N=C(\NS(=O)(=O)c1c
    cc(cc1)C(F)(F)F)/N2C[C@@H](C(=N2)c3ccc(c
    c3)Cl)c4ccccc4; CC(=O)NC(=N)N=C(N[S](=O)
    (=O)c1ccc(cc1)C(F)(F)F)N2C[C@H](c3ccccc3
    )C(=N2)c4ccc(Cl)cc4; O=S(=O)(N/C(=N/C(=N
    )NC(C)=O)N1CC(C(=N1)c1ccc(Cl)cc1)c1ccccc
    1)c1ccc(cc1)C(F)(F)F; CC(=O)NC(=N)N=C(NS
    (=O)(=O)c1ccc(cc1)C(F)(F)F)N2CC(C(=N2)c3
    ccc(cc3)Cl)c4ccccc4    		 N-(N-{(E)-[(4S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl][4-(trifluoromethyl)benzene-1-sulfonamido]methylidene}carbamimidoyl)acetamide
    13032
    A1AKO
    DB21590    		 1 C25 H21 Cl F3 N5 O2 S InChI=1S/C25H21ClF3N5O2S/
    c1-16(30)31-24(33-37(35,3
    6)21-13-9-19(10-14-21)25(
    27,28)29)34-15-22(17-5-3-
    2-4-6-17)23(32-34)18-7-11
    -20(26)12-8-18/h2-14,22H,
    15H2,1H3,(H2,30,31,33)/t2
    2-/m1/s1;
    NLXIJZHFEOSWPU-JOCHJYFZSA-N    		 O=S(=O)(N/C(=N/C(C)=N)N1CC(C(=N1)c1ccc(C
    l)cc1)c1ccccc1)c1ccc(cc1)C(F)(F)F; [H]/N
    =C(\C)/N=C(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)
    N2C[C@@H](C(=N2)c3ccc(cc3)Cl)c4ccccc4; C
    C(=N)N=C(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)N2
    CC(C(=N2)c3ccc(cc3)Cl)c4ccccc4; CC(=N)N=
    C(N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[CH]
    (c3ccccc3)C(=N2)c4ccc(Cl)cc4; CC(=N)N=C(
    N[S](=O)(=O)c1ccc(cc1)C(F)(F)F)N2C[C@H](
    c3ccccc3)C(=N2)c4ccc(Cl)cc4    		 (4S)-3-(4-chlorophenyl)-N'-[(1E)-ethanimidoyl]-4-phenyl-N-[4-(trifluoromethyl)benzene-1-sulfonyl]-4,5-dihydro-1H-pyrazole-1-carboximidamide
    13033
    A1AKP
    CHEMBL5442068    		 1 C17 H14 Br N3 O3 InChI=1S/C17H14BrN3O3/c18
    -11-3-1-10(2-4-11)15(9-16
    (22)23)21-17(24)14-6-5-12
    -13(20-14)7-8-19-12/h1-8,
    15,19H,9H2,(H,21,24)(H,22
    ,23)/t15-/m1/s1;
    RPRLEBLWBSIJBD-OAHLLOKOSA-N    		 OC(=O)C[C@@H](NC(=O)c1ccc2[nH]ccc2n1)c3c
    cc(Br)cc3; Brc1ccc(cc1)C(CC(=O)O)NC(=O)c
    1ccc2[NH]ccc2n1; c1cc(ccc1C(CC(=O)O)NC(=
    O)c2ccc3c(n2)cc[nH]3)Br; c1cc(ccc1[C@@H]
    (CC(=O)O)NC(=O)c2ccc3c(n2)cc[nH]3)Br; OC
    (=O)C[CH](NC(=O)c1ccc2[nH]ccc2n1)c3ccc(B
    r)cc3    		 (3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)amino]propanoic acid
    13034
    A1AKQ    		 1 C17 H14 Br N3 O3 InChI=1S/C17H14BrN3O3/c18
    -13-3-1-10(2-4-13)14(8-15
    (22)23)21-17(24)12-7-11-5
    -6-19-16(11)20-9-12/h1-7,
    9,14H,8H2,(H,19,20)(H,21,
    24)(H,22,23)/t14-/m1/s1;
    QCHNMSZXYHCZMN-CQSZACIVSA-N    		 Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1cc2cc[NH]c
    2nc1; c1cc(ccc1C(CC(=O)O)NC(=O)c2cc3cc[n
    H]c3nc2)Br; c1cc(ccc1[C@H](CC(=O)O)NC(=O
    )c2cc3cc[nH]c3nc2)Br; OC(=O)C[CH](NC(=O)
    c1cnc2[nH]ccc2c1)c3ccc(Br)cc3; OC(=O)C[C
    @H](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3    		 (3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]propanoic acid
    13035
    A1AKR
    CHEMBL5441491    		 1 C20 H19 N5 O4 InChI=1S/C20H19N5O4/c1-25
    -16(19(27)28)15(14-3-2-10
    -21-17(14)25)24-18(26)11-
    4-6-12(7-5-11)22-20(29)23
    -13-8-9-13/h2-7,10,13H,8-
    9H2,1H3,(H,24,26)(H,27,28
    )(H2,22,23,29);
    KIFMKXWFBOXZHD-UHFFFAOYSA-N    		 O=C(NC1CC1)Nc1ccc(cc1)C(=O)Nc1c2cccnc2n(
    C)c1C(=O)O; Cn1c(c(c2c1nccc2)NC(=O)c3ccc
    (cc3)NC(=O)NC4CC4)C(=O)O; Cn1c2ncccc2c(N
    C(=O)c3ccc(NC(=O)NC4CC4)cc3)c1C(O)=O    		 3-[4-(cyclopropylcarbamamido)benzamido]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
    13036
    A1AKS
    CHEMBL5441981    		 1 C16 H14 N4 O4 InChI=1S/C16H14N4O4/c21-1
    6(22)13(9-1-2-11-12(7-9)2
    4-6-5-23-11)20-15-10-3-4-
    17-14(10)18-8-19-15/h1-4,
    7-8,13H,5-6H2,(H,21,22)(H
    2,17,18,19,20);
    FHHVXLFEHODNRQ-UHFFFAOYSA-N    		 OC(=O)[C@@H](Nc1ncnc2[nH]ccc12)c3ccc4OCC
    Oc4c3; O=C(O)C(Nc1ncnc2[NH]ccc21)c1ccc2O
    CCOc2c1; c1cc2c(cc1C(C(=O)O)Nc3c4cc[nH]c
    4ncn3)OCCO2; c1cc2c(cc1[C@@H](C(=O)O)Nc3
    c4cc[nH]c4ncn3)OCCO2; OC(=O)[CH](Nc1ncnc
    2[nH]ccc12)c3ccc4OCCOc4c3    		 (2R)-(2,3-dihydro-1,4-benzodioxin-6-yl)[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetic acid
    13037
    A1AKT
    CHEMBL5442075    		 1 C11 H14 N4 O2 InChI=1S/C11H14N4O2/c1-6(
    2)8(11(16)17)15-10-7-3-4-
    12-9(7)13-5-14-10/h3-6,8H
    ,1-2H3,(H,16,17)(H2,12,13
    ,14,15)/t8-/m1/s1;
    JDFXIEGECAJIPV-MRVPVSSYSA-N    		 CC(C)[CH](Nc1ncnc2[nH]ccc12)C(O)=O; CC(C
    )C(C(=O)O)Nc1c2cc[nH]c2ncn1; O=C(O)C(Nc1
    ncnc2[NH]ccc21)C(C)C; CC(C)[C@H](C(=O)O)
    Nc1c2cc[nH]c2ncn1; CC(C)[C@@H](Nc1ncnc2[
    nH]ccc12)C(O)=O    		 N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valine
    13038
    A1AKU    		 1 C11 H12 N4 O3 InChI=1S/C11H12N4O3/c16-6
    -3-8(11(17)18)15(4-6)10-7
    -1-2-12-9(7)13-5-14-10/h1
    -2,5-6,8,16H,3-4H2,(H,17,
    18)(H,12,13,14)/t6-,8-/m0
    /s1;
    NYPLSKIXLZGUBU-XPUUQOCRSA-N    		 c1c[nH]c2c1c(ncn2)N3C[C@@H](C[C@@H]3C(=O
    )O)O; c1c[nH]c2c1c(ncn2)N3CC(CC3C(=O)O)O
    ; O[C@@H]1C[C@@H](N(C1)c2ncnc3[nH]ccc23)
    C(O)=O; O=C(O)C1CC(O)CN1c1ncnc2[NH]ccc12
    ; O[CH]1C[CH](N(C1)c2ncnc3[nH]ccc23)C(O)
    =O    		 (4S)-4-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-proline
    13039
    A1AKV
    CHEMBL5442044    		 2 C12 H14 N4 O2 InChI=1S/C12H14N4O2/c17-1
    2(18)9(5-7-1-2-7)16-11-8-
    3-4-13-10(8)14-6-15-11/h3
    -4,6-7,9H,1-2,5H2,(H,17,1
    8)(H2,13,14,15,16);
    HLKVRUDJSKGFAD-UHFFFAOYSA-N    		 c1c[nH]c2c1c(ncn2)NC(CC3CC3)C(=O)O; OC(=
    O)[C@H](CC1CC1)Nc2ncnc3[nH]ccc23; O=C(O)
    C(CC1CC1)Nc1ncnc2[NH]ccc21; c1c[nH]c2c1c
    (ncn2)N[C@@H](CC3CC3)C(=O)O; OC(=O)[CH](
    CC1CC1)Nc2ncnc3[nH]ccc23    		 3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-L-alanine
    13040
    A1AKY    		 4 C11 H7 N3 O3 S InChI=1S/C11H7N3O3S/c15-1
    0-7-9(13-11(16)14(10)17)1
    8-8(12-7)6-4-2-1-3-5-6/h1
    -5,17H,(H,13,16);
    SVSUFKUZKAQYAR-UHFFFAOYSA-N    		 ON1C(=O)Nc2sc(nc2C1=O)c3ccccc3; c1ccc(cc
    1)c2nc3c(s2)NC(=O)N(C3=O)O; O=C1Nc2sc(nc
    2C(=O)N1O)c1ccccc1    		 6-hydroxy-2-phenyl[1,3]thiazolo[5,4-d]pyrimidine-5,7(4H,6H)-dione
    13041
    A1AKZ
    CHEMBL5441602    		 1 C17 H17 N5 O5 S InChI=1S/C17H17N5O5S/c1-2
    8(26,27)22-11-4-2-3-10(7-
    11)13(8-14(23)24)21-17(25
    )15-12-5-6-18-16(12)20-9-
    19-15/h2-7,9,13,22H,8H2,1
    H3,(H,21,25)(H,23,24)(H,1
    8,19,20)/t13-/m0/s1;
    SSZRKFQGEKLBHY-ZDUSSCGKSA-N    		 C[S](=O)(=O)Nc1cccc(c1)[CH](CC(O)=O)NC(=
    O)c2ncnc3[nH]ccc23; CS(=O)(=O)Nc1cccc(c1
    )C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12; CS(=O
    )(=O)Nc1cccc(c1)C(CC(=O)O)NC(=O)c2c3cc[n
    H]c3ncn2; CS(=O)(=O)Nc1cccc(c1)[C@@H](CC
    (=O)O)NC(=O)c2c3cc[nH]c3ncn2; C[S](=O)(=
    O)Nc1cccc(c1)[C@@H](CC(O)=O)NC(=O)c2ncnc
    3[nH]ccc23    		 (3S)-3-[3-(methanesulfonamido)phenyl]-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
    13042
    A1AL0    		 1 C14 H18 N6 InChI=1S/C14H18N6/c1-9(2)
    12(10-6-18-20(3)7-10)19-1
    4-11-4-5-15-13(11)16-8-17
    -14/h4-9,12H,1-3H3,(H2,15
    ,16,17,19)/t12-/m0/s1;
    LBBFMTWSULDMQR-LBPRGKRZSA-N    		 CC(C)C(c1cnn(c1)C)Nc2c3cc[nH]c3ncn2; CC(
    C)[C@@H](c1cnn(c1)C)Nc2c3cc[nH]c3ncn2; C
    C(C)[C@H](Nc1ncnc2[nH]ccc12)c3cnn(C)c3;
    CC(C)[CH](Nc1ncnc2[nH]ccc12)c3cnn(C)c3;
    Cn1cc(cn1)C(Nc1ncnc2[NH]ccc12)C(C)C    		 N-[(1S)-2-methyl-1-(1-methyl-1H-pyrazol-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    13043
    A1AL1
    CHEMBL5441879    		 1 C17 H21 Cl N4 O2 S InChI=1S/C17H21ClN4O2S/c1
    -10(2)15(22-17-14(18)16(1
    9)20-9-21-17)12-6-5-11-4-
    3-7-25(23,24)13(11)8-12/h
    5-6,8-10,15H,3-4,7H2,1-2H
    3,(H3,19,20,21,22)/t15-/m
    0/s1;
    JQPBTWZBAYATTH-HNNXBMFYSA-N    		 CC(C)C(Nc1ncnc(N)c1Cl)c1ccc2CCCS(=O)(=O)
    c2c1; CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc
    3c(c(ncn3)N)Cl; CC(C)[C@@H](c1ccc2c(c1)S
    (=O)(=O)CCC2)Nc3c(c(ncn3)N)Cl; CC(C)[C@H
    ](Nc1ncnc(N)c1Cl)c2ccc3CCC[S](=O)(=O)c3c
    2; CC(C)[CH](Nc1ncnc(N)c1Cl)c2ccc3CCC[S]
    (=O)(=O)c3c2    		 7-{(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13044
    A1AL2    		 4 C6 H9 N O5 S InChI=1S/C6H9NO5S/c8-5(9)
    3-4(6(10)11)13-2-1-7-12/h
    1,4,12H,2-3H2,(H,8,9)(H,1
    0,11)/b7-1-/t4-/m1/s1;
    QOSDLCYIAHKDCK-AMNQULHDSA-N    		 ON=CCS[CH](CC(O)=O)C(O)=O; OC(=O)CC(SC/C
    =N\O)C(=O)O; C(C=NO)SC(CC(=O)O)C(=O)O; O
    \N=C/CS[C@H](CC(O)=O)C(O)=O; C(/C=N\O)S[
    C@H](CC(=O)O)C(=O)O    		 (2R)-2-{[(2Z)-2-(hydroxyimino)ethyl]sulfanyl}butanedioic acid
    13045
    A1AL3    		 1 C30 H35 N5 O4 InChI=1S/C30H35N5O4/c36-3
    0(29-6-2-16-39-29)35-12-1
    0-34(11-13-35)22-24-20-23
    (25-4-1-5-27-26(25)21-31-
    32-27)7-8-28(24)38-17-3-9
    -33-14-18-37-19-15-33/h1-
    2,4-8,16,20-21H,3,9-15,17
    -19,22H2,(H,31,32);
    SAFWOFNFKMPJAO-UHFFFAOYSA-N    		 O=C(c1ccco1)N1CCN(CC1)Cc1cc(ccc1OCCCN1CC
    OCC1)c1cccc2[NH]ncc21; c1cc(c2cn[nH]c2c1
    )c3ccc(c(c3)CN4CCN(CC4)C(=O)c5ccco5)OCCC
    N6CCOCC6; O=C(N1CCN(CC1)Cc2cc(ccc2OCCCN3
    CCOCC3)c4cccc5[nH]ncc45)c6occc6    		 (furan-2-yl)[4-({(5P)-5-(1H-indazol-4-yl)-2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]methanone
    13046
    A1AL4    		 1 C18 H18 N8 O2 InChI=1S/C18H18N8O2/c1-10
    (16-23-25-26-24-16)14(11-
    3-5-12(28-2)6-4-11)22-18(
    27)15-13-7-8-19-17(13)21-
    9-20-15/h3-10,14H,1-2H3,(
    H,22,27)(H,19,20,21)(H,23
    ,24,25,26)/t10-,14-/m0/s1;
    FNXGHSXJKMURIQ-HZMBPMFUSA-N    		 C[C@H](c1[nH]nnn1)[C@H](c2ccc(cc2)OC)NC(
    =O)c3c4cc[nH]c4ncn3; COc1ccc(cc1)[CH](NC
    (=O)c2ncnc3[nH]ccc23)[CH](C)c4[nH]nnn4;
    COc1ccc(cc1)C(NC(=O)c1ncnc2[NH]ccc21)C(C
    )c1nnn[NH]1; CC(c1[nH]nnn1)C(c2ccc(cc2)O
    C)NC(=O)c3c4cc[nH]c4ncn3; COc1ccc(cc1)[C
    @H](NC(=O)c2ncnc3[nH]ccc23)[C@H](C)c4[nH
    ]nnn4    		 N-[(1S,2S)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
    13047
    A1AL5
    CHEMBL5441701    		 1 C21 H25 N5 O3 S InChI=1S/C21H25N5O3S/c1-1
    2(2)18(14-7-6-13-5-4-8-30
    (28,29)17(13)9-14)26-20-1
    5-10-16(21(27)22-3)25-19(
    15)23-11-24-20/h6-7,9-12,
    18H,4-5,8H2,1-3H3,(H,22,2
    7)(H2,23,24,25,26)/t18-/m
    0/s1;
    HBSNGOMIXYUKLX-SFHVURJKSA-N    		 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3
    c4cc([nH]c4ncn3)C(=O)NC; CNC(=O)c1[nH]c2
    ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4c
    3)c2c1; CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)
    Nc3c4cc([nH]c4ncn3)C(=O)NC; CNC(=O)c1[nH
    ]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=
    O)c4c3)c2c1; CNC(=O)c1cc2c([NH]1)ncnc2NC
    (c1ccc2CCCS(=O)(=O)c2c1)C(C)C    		 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    13048
    A1AL6
    CHEMBL5441404    		 2 C22 H21 N9 O2 InChI=1S/C22H21N9O2/c1-11
    (2)19(14-4-5-17-22(27-14)
    29-18(32)9-33-17)30-21-12
    -6-15(28-20(12)24-10-25-2
    1)13-8-26-31(3)16(13)7-23
    /h4-6,8,10-11,19H,9H2,1-3
    H3,(H,27,29,32)(H2,24,25,
    28,30)/t19-/m0/s1;
    PDMCJXOQSPIIAD-IBGZPJMESA-N    		 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C
    #N)c4ccc5OCC(=O)Nc5n4; CC(C)C(c1ccc2c(n1
    )NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#
    N)C; CC(C)[C@@H](c1ccc2c(n1)NC(=O)CO2)Nc
    3c4cc([nH]c4ncn3)c5cnn(c5C#N)C; N#Cc1n(C
    )ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCC(=O)N
    c2n1)C(C)C; CC(C)[C@H](Nc1ncnc2[nH]c(cc1
    2)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5n4    		 (4M)-1-methyl-4-(4-{[(1R)-2-methyl-1-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile
    13049
    A1AL7
    CHEMBL5441778    		 4 C25 H29 N7 O3 InChI=1S/C25H29N7O3/c1-15
    (2)23(16-5-6-20-21(9-16)3
    5-8-7-34-20)30-25-18-10-1
    9(29-24(18)26-14-27-25)17
    -11-28-32(12-17)13-22(33)
    31(3)4/h5-6,9-12,14-15,23
    H,7-8,13H2,1-4H3,(H2,26,2
    7,29,30)/t23-/m0/s1;
    AUYUXKUHCFEGAY-QHCPKHFHSA-N    		 CC(C)[C@@H](c1ccc2c(c1)OCCO2)Nc3c4cc([nH
    ]c4ncn3)c5cnn(c5)CC(=O)N(C)C; CC(C)[CH](
    Nc1ncnc2[nH]c(cc12)c3cnn(CC(=O)N(C)C)c3)
    c4ccc5OCCOc5c4; CN(C)C(=O)Cn1cc(cn1)c1cc
    2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C; C
    C(C)C(c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn
    3)c5cnn(c5)CC(=O)N(C)C; CC(C)[C@H](Nc1nc
    nc2[nH]c(cc12)c3cnn(CC(=O)N(C)C)c3)c4ccc
    5OCCOc5c4    		 2-[(4P)-4-(4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N,N-dimethylacetamide
    13050
    A1AL8    		 0 C16 H20 N2 O2 InChI=1S/C16H20N2O2/c1-4-
    16(2,3)18-10-11(9-13(17)1
    5(19)20)12-7-5-6-8-14(12)
    18/h4-8,10,13H,1,9,17H2,2
    -3H3,(H,19,20)/t13-/m0/s1;
    LOCNLUOBLWSOIZ-ZDUSSCGKSA-N    		 CC(C)(C=C)n1cc(c2c1cccc2)CC(C(=O)O)N; O=
    C(O)C(N)Cc1cn(c2ccccc21)C(C)(C)C=C; CC(C
    )(C=C)n1cc(C[CH](N)C(O)=O)c2ccccc12; CC(
    C)(C=C)n1cc(c2c1cccc2)C[C@@H](C(=O)O)N;
    CC(C)(C=C)n1cc(C[C@H](N)C(O)=O)c2ccccc12    		 1-(2-methylbut-3-en-2-yl)-L-tryptophan
    13051
    A1ALA    		 1 C8 H8 N2 InChI=1S/C8H8N2/c9-7-2-1-
    6-3-4-10-8(6)5-7/h1-5,10H
    ,9H2;
    MIMYTSWNVBMNRH-UHFFFAOYSA-N    		 Nc1ccc2cc[nH]c2c1; Nc1ccc2cc[NH]c2c1; c1
    cc(cc2c1cc[nH]2)N    		 1H-indol-6-amine
    13052
    A1ALB
    CHEMBL1349551    		 1 C12 H9 N3 O InChI=1S/C12H9N3O/c13-9-4
    -1-3-8(7-9)12-15-11-10(16
    -12)5-2-6-14-11/h1-7H,13H
    2;
    HKWQPWPKROMXCJ-UHFFFAOYSA-N    		 Nc1cccc(c1)c2oc3cccnc3n2; c1cc(cc(c1)N)c
    2nc3c(o2)cccn3; Nc1cccc(c1)c1nc2ncccc2o1    		 3-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline
    13053
    A1ALD    		 1 C28 H34 N6 O3 InChI=1S/C28H34N6O3/c1-17
    (2)13-25(28(37)31-21(15-2
    9)14-20-11-12-30-26(20)35
    )32-27(36)19-9-7-18(8-10-
    19)22-5-4-6-24-23(22)16-3
    4(3)33-24/h4-10,15-17,20-
    21,25,29H,11-14H2,1-3H3,(
    H,30,35)(H,31,37)(H,32,36
    )/b29-15+/t20-,21-,25+/m1
    /s1;
    TVVGUBYSXPRERN-KSHAZORZSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2c
    cc(cc2)c3cccc4c3cn(n4)C; CC(C)C[C@@H](C(
    =O)N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2c
    cc(cc2)c3cccc4c3cn(n4)C; CC(C)C[C@H](NC(
    =O)c1ccc(cc1)c2cccc3nn(C)cc23)C(=O)N[C@@
    H](C[C@@H]4CCNC4=O)C=N; CC(C)C[CH](NC(=O
    )c1ccc(cc1)c2cccc3nn(C)cc23)C(=O)N[CH](C
    [CH]4CCNC4=O)C=N; O=C1NCCC1CC(C=N)NC(=O)
    C(CC(C)C)NC(=O)c1ccc(cc1)c1cccc2nn(C)cc1
    2    		 N-{(1E,2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(2-methyl-2H-indazol-4-yl)benzoyl]-L-leucinamide
    13054
    A1ALE    		 0 C9 H18 N2 O3 InChI=1S/C9H18N2O3/c1-11(
    2)8(12)6-4-3-5-7(10)9(13)
    14/h7H,3-6,10H2,1-2H3,(H,
    13,14)/t7-/m0/s1;
    PZGZIGICAVVNEB-ZETCQYMHSA-N    		 CN(C)C(=O)CCCCC(C(=O)O)N; NC(CCCCC(=O)N(
    C)C)C(=O)O; CN(C)C(=O)CCCC[CH](N)C(O)=O;
    CN(C)C(=O)CCCC[C@H](N)C(O)=O; CN(C)C(=O
    )CCCC[C@@H](C(=O)O)N    		 (2S)-2-amino-7-(dimethylamino)-7-oxoheptanoic acid
    13055
    A1ALF    		 1 C28 H40 N4 O4 InChI=1S/C28H40N4O4/c1-4-
    36-24-11-9-20(10-12-24)19
    -5-7-21(8-6-19)27(34)32-2
    5(15-18(2)3)28(35)31-23(1
    7-29)16-22-13-14-30-26(22
    )33/h5-12,18,22-23,25-26,
    30,33H,4,13-17,29H2,1-3H3
    ,(H,31,35)(H,32,34);
    SVNBWMXUUSATBM-UHFFFAOYSA-N    		 CCOc1ccc(cc1)c2ccc(cc2)C(=O)N[C@@H](CC(C
    )C)C(=O)N[C@@H](C[C@@H]3CCN[C@@H]3O)CN;
    OC1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)c1ccc(cc
    1)c1ccc(OCC)cc1)CN; CCOc1ccc(cc1)c2ccc(c
    c2)C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3O)CN;
    CCOc1ccc(cc1)c2ccc(cc2)C(=O)N[C@H](CC(C)
    C)C(=O)N[C@H](CN)C[C@H]3CCN[C@H]3O; CCOc
    1ccc(cc1)c2ccc(cc2)C(=O)N[CH](CC(C)C)C(=
    O)N[CH](CN)C[CH]3CCN[CH]3O    		 N-[(2R)-1-({(2S)-1-amino-3-[(2S,3R)-2-hydroxypyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-ethoxy[1,1'-biphenyl]-4-carboxamide
    13056
    A1ALG    		 1 C27 H34 N4 O4 InChI=1S/C27H34N4O4/c1-17
    (2)14-24(27(34)30-22(16-2
    8)15-21-12-13-29-25(21)32
    )31-26(33)20-6-4-18(5-7-2
    0)19-8-10-23(35-3)11-9-19
    /h4-11,16-17,21-22,24,28H
    ,12-15H2,1-3H3,(H,29,32)(
    H,30,34)(H,31,33)/b28-16+
    /t21?,22-,24-/m0/s1;
    MVIPPYQQIRTMRC-PWQVLWCDSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C=N)NC(=O)c2ccc(cc2)c3ccc(cc3)OC; COc1
    ccc(cc1)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC
    (CC1CCNC1=O)C=N; CC(C)CC(C(=O)NC(CC1CCNC
    1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(cc3)OC; CO
    c1ccc(cc1)c2ccc(cc2)C(=O)N[CH](CC(C)C)C(
    =O)N[CH](C[CH]3CCNC3=O)C=N; COc1ccc(cc1)
    c2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@
    H](C[C@@H]3CCNC3=O)C=N    		 N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide
    13057
    A1ALH    		 1 C28 H36 N4 O5 InChI=1S/C28H36N4O5/c1-17
    (2)13-23(28(35)31-22(16-2
    9)14-21-11-12-30-26(21)33
    )32-27(34)19-7-5-18(6-8-1
    9)20-9-10-24(36-3)25(15-2
    0)37-4/h5-10,15-17,21-23,
    29H,11-14H2,1-4H3,(H,30,3
    3)(H,31,35)(H,32,34)/b29-
    16+/t21-,22?,23-/m0/s1;
    LVCBFULPYAXRCI-TXGORWANSA-N    		 COc1ccc(cc1OC)c1ccc(cc1)C(=O)NC(CC(C)C)C
    (=O)NC(CC1CCNC1=O)C=N; CC(C)C[C@@H](C(=O
    )N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2ccc
    (cc2)c3ccc(c(c3)OC)OC; CC(C)CC(C(=O)NC(C
    C1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(c(c3
    )OC)OC; COc1ccc(cc1OC)c2ccc(cc2)C(=O)N[C
    H](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N;
    COc1ccc(cc1OC)c2ccc(cc2)C(=O)N[C@@H](CC(
    C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N    		 N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-3',4'-dimethoxy[1,1'-biphenyl]-4-carboxamide
    13058
    A1ALI
    CHEMBL1615557    		 21 C41 H32 N6 O29 S8 InChI=1S/C41H32N6O29S8/c4
    8-37(44-29-5-1-25(77(53,5
    4)55)15-33(29)81(65,66)67
    )19-9-20(38(49)45-30-6-2-
    26(78(56,57)58)16-34(30)8
    2(68,69)70)12-23(11-19)42
    -41(52)43-24-13-21(39(50)
    46-31-7-3-27(79(59,60)61)
    17-35(31)83(71,72)73)10-2
    2(14-24)40(51)47-32-8-4-2
    8(80(62,63)64)18-36(32)84
    (74,75)76/h1-18H,(H,44,48
    )(H,45,49)(H,46,50)(H,47,
    51)(H2,42,43,52)(H,53,54,
    55)(H,56,57,58)(H,59,60,6
    1)(H,62,63,64)(H,65,66,67
    )(H,68,69,70)(H,71,72,73)
    (H,74,75,76);
    FXAIVMYRMNONEG-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc(NC(=O)c2cc(NC(=O)Nc3cc
    (cc(c3)C(=O)Nc4ccc(cc4[S](O)(=O)=O)[S](O
    )(=O)=O)C(=O)Nc5ccc(cc5[S](O)(=O)=O)[S](
    O)(=O)=O)cc(c2)C(=O)Nc6ccc(cc6[S](O)(=O)
    =O)[S](O)(=O)=O)c(c1)[S](O)(=O)=O; c1cc(
    c(cc1S(=O)(=O)O)S(=O)(=O)O)NC(=O)c2cc(cc
    (c2)NC(=O)Nc3cc(cc(c3)C(=O)Nc4ccc(cc4S(=
    O)(=O)O)S(=O)(=O)O)C(=O)Nc5ccc(cc5S(=O)(
    =O)O)S(=O)(=O)O)C(=O)Nc6ccc(cc6S(=O)(=O)
    O)S(=O)(=O)O; O=S(=O)(O)c1ccc(NC(=O)c2cc
    (cc(c2)C(=O)Nc2ccc(cc2S(=O)(=O)O)S(=O)(=
    O)O)NC(=O)Nc2cc(cc(c2)C(=O)Nc2ccc(cc2S(O
    )(=O)=O)S(=O)(=O)O)C(=O)Nc2ccc(cc2S(=O)(
    =O)O)S(=O)(=O)O)c(c1)S(=O)(=O)O    		 4,4',4'',4'''-{carbonylbis[azanediylbenzene-5,1,3-triylbis(carbonylazanediyl)]}tetra(benzene-1,3-disulfonic acid)
    13059
    A1ALJ    		 1 C27 H41 B F2 N2 O4 InChI=1S/C27H41BF2N2O4/c1
    -19-15-21(3)31-26(19)24(2
    7-20(2)16-22(4)32(27)28(3
    1,29)30)13-11-9-7-5-6-8-1
    0-12-14-25(35)36-18-23(34
    )17-33/h15-16,23,33-34H,5
    -14,17-18H2,1-4H3/t23-/m0
    /s1;
    MYLJZUQNPWUJDF-QHCPKHFHSA-N    		 Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3
    =C2CCCCCCCCCCC(=O)OC[CH](O)CO; B1(n2c(cc
    (c2C(=C3[N]1=C(C=C3C)C)CCCCCCCCCCC(=O)OC
    C(CO)O)C)C)(F)F; B1(n2c(cc(c2C(=C3[N]1=C
    (C=C3C)C)CCCCCCCCCCC(=O)OC[C@H](CO)O)C)C
    )(F)F; Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C
    =C(C)C3=C2CCCCCCCCCCC(=O)OC[C@@H](O)CO    		 1-[11-(dipyrrometheneboron difluoride)undecanoyl]-rac-glycerol;
    [(2~{S})-2,3-bis(oxidanyl)propyl] 11-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]undecanoate
    13060
    A1ALK    		 2 C25 H30 Cl N5 O3 InChI=1S/C25H30ClN5O3/c1-
    15(2)9-22(25(34)30-21(12-
    27)11-18-7-8-29-23(18)32)
    31-24(33)17-5-3-16(4-6-17
    )19-10-20(26)14-28-13-19/
    h3-6,10,12-15,18,21-22,27
    H,7-9,11H2,1-2H3,(H,29,32
    )(H,30,34)(H,31,33)/b27-1
    2+/t18-,21+,22+/m1/s1;
    UXWHDTJOXYLLFG-CUEBCNBESA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C=N)NC(=O)c2ccc(cc2)c3cc(cnc3)Cl; CC(C
    )C[CH](NC(=O)c1ccc(cc1)c2cncc(Cl)c2)C(=O
    )N[CH](C[CH]3CCNC3=O)C=N; CC(C)C[C@H](NC
    (=O)c1ccc(cc1)c2cncc(Cl)c2)C(=O)N[C@@H](
    C[C@@H]3CCNC3=O)C=N; CC(C)CC(C(=O)NC(CC1
    CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3cc(cnc3)Cl
    ; Clc1cc(cnc1)c1ccc(cc1)C(=O)NC(CC(C)C)C
    (=O)NC(CC1CCNC1=O)C=N    		 N~2~-[4-(5-chloropyridin-3-yl)benzoyl]-N-{(1Z,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    13061
    A1ALL    		 1 C26 H31 F N4 O3 InChI=1S/C26H31FN4O3/c1-1
    6(2)13-23(26(34)30-22(15-
    28)14-20-11-12-29-24(20)3
    2)31-25(33)19-5-3-17(4-6-
    19)18-7-9-21(27)10-8-18/h
    3-10,15-16,20,22-23,28H,1
    1-14H2,1-2H3,(H,29,32)(H,
    30,34)(H,31,33)/t20-,22+,
    23-/m0/s1;
    UREDICMZMLAWQZ-WWNPGLIZSA-N    		 CC(C)C[C@@H](NC(=O)c1ccc(cc1)c2ccc(F)cc2
    )C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N; CC(C)
    CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc
    2)c3ccc(cc3)F; CC(C)C[C@H](C(=O)N[C@@H](
    C[C@@H]1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3cc
    c(cc3)F; Fc1ccc(cc1)c1ccc(cc1)C(=O)NC(CC
    (C)C)C(=O)NC(CC1CCNC1=O)C=N; CC(C)C[CH](
    NC(=O)c1ccc(cc1)c2ccc(F)cc2)C(=O)N[CH](C
    [CH]3CCNC3=O)C=N    		 4'-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl][1,1'-biphenyl]-4-carboxamide
    13062
    A1ALM    		 1 C26 H33 N5 O4 InChI=1S/C26H33N5O4/c1-16
    (2)12-22(26(34)30-21(14-2
    7)13-19-10-11-28-24(19)32
    )31-25(33)18-6-4-17(5-7-1
    8)20-8-9-23(35-3)29-15-20
    /h4-9,14-16,19,21-22,27H,
    10-13H2,1-3H3,(H,28,32)(H
    ,30,34)(H,31,33)/b27-14+/
    t19-,21-,22-/m0/s1;
    NQIDETVWOWSWJR-ZFEVDKSVSA-N    		 COc1ccc(cn1)c2ccc(cc2)C(=O)N[CH](CC(C)C)
    C(=O)N[CH](C[CH]3CCNC3=O)C=N; COc1ccc(cn
    1)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CC
    NC1=O)C=N; CC(C)C[C@@H](C(=O)N[C@@H](C[C
    @@H]1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(n
    c3)OC; COc1ccc(cn1)c2ccc(cc2)C(=O)N[C@@H
    ](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=
    N; CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)
    c2ccc(cc2)c3ccc(nc3)OC    		 N-{(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-methoxypyridin-3-yl)benzoyl]-L-leucinamide
    13063
    A1ALN    		 1 C28 H34 N6 O3 InChI=1S/C28H34N6O3/c1-17
    (2)12-24(28(37)32-23(15-2
    9)14-21-10-11-30-26(21)35
    )33-27(36)19-6-4-18(5-7-1
    9)20-8-9-25-22(13-20)16-3
    1-34(25)3/h4-9,13,15-17,2
    1,23-24,29H,10-12,14H2,1-
    3H3,(H,30,35)(H,32,37)(H,
    33,36)/b29-15+/t21-,23-,2
    4-/m0/s1;
    SZGLKCUCZFGXMB-UUJZHRNQSA-N    		 O=C1NCCC1CC(C=N)NC(=O)C(CC(C)C)NC(=O)c1c
    cc(cc1)c1cc2cnn(C)c2cc1; CC(C)C[C@@H](C(
    =O)N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2c
    cc(cc2)c3ccc4c(c3)cnn4C; CC(C)C[CH](NC(=
    O)c1ccc(cc1)c2ccc3n(C)ncc3c2)C(=O)N[CH](
    C[CH]4CCNC4=O)C=N; CC(C)CC(C(=O)NC(CC1CC
    NC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc4c(c3)cnn
    4C; CC(C)C[C@H](NC(=O)c1ccc(cc1)c2ccc3n(
    C)ncc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=
    N    		 N-{(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(1-methyl-1H-indazol-5-yl)benzoyl]-L-leucinamide
    13064
    A1ALQ
    CHEMBL5441993    		 1 C23 H24 N8 O2 InChI=1S/C23H24N8O2/c1-23
    (2,3)19(15-5-6-18-22(29-1
    5)33-8-7-32-18)30-21-13-9
    -16(28-20(13)25-12-26-21)
    14-11-27-31(4)17(14)10-24
    /h5-6,9,11-12,19H,7-8H2,1
    -4H3,(H2,25,26,28,30)/t19
    -/m1/s1;
    YUIKWGNWDHJBJA-LJQANCHMSA-N    		 Cn1ncc(c2[nH]c3ncnc(N[CH](c4ccc5OCCOc5n4
    )C(C)(C)C)c3c2)c1C#N; Cn1ncc(c2[nH]c3ncn
    c(N[C@H](c4ccc5OCCOc5n4)C(C)(C)C)c3c2)c1
    C#N; CC(C)(C)C(c1ccc2c(n1)OCCO2)Nc3c4cc(
    [nH]c4ncn3)c5cnn(c5C#N)C; CC(C)(C)[C@@H]
    (c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5c
    nn(c5C#N)C; N#Cc1n(C)ncc1c1cc2c([NH]1)nc
    nc2NC(c1ccc2OCCOc2n1)C(C)(C)C    		 (4M)-4-(4-{[(1S)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile
    13065
    A1ALR    		 1 C22 H25 N7 O2 S InChI=1S/C22H25N7O2S/c1-1
    3(2)20(15-5-4-14-6-7-26-3
    2(30,31)19(14)8-15)28-22-
    17-9-18(16-10-25-29(3)11-
    16)27-21(17)23-12-24-22/h
    4-5,8-13,20,26H,6-7H2,1-3
    H3,(H2,23,24,27,28)/t20-/
    m0/s1;
    QVUKXGBFXJCECS-FQEVSTJZSA-N    		 Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCN
    S(=O)(=O)c2c1)C(C)C; CC(C)C(c1ccc2c(c1)S
    (=O)(=O)NCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c5
    )C; CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C
    )c3)c4ccc5CCN[S](=O)(=O)c5c4; CC(C)[C@@H
    ](c1ccc2c(c1)S(=O)(=O)NCC2)Nc3c4cc([nH]c
    4ncn3)c5cnn(c5)C; CC(C)[C@H](Nc1ncnc2[nH
    ]c(cc12)c3cnn(C)c3)c4ccc5CCN[S](=O)(=O)c
    5c4    		 7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
    13066
    A1ALS    		 1 C14 H20 N4 S InChI=1S/C14H20N4S/c1-9(2
    )12(11-4-3-7-19-11)18-14-
    10-5-6-15-13(10)16-8-17-1
    4/h5-6,8-9,12,19H,3-4,7H2
    ,1-2H3,(H2,15,16,17,18)/t
    12-/m0/s1;
    CSWDEIWTSLDYRE-LBPRGKRZSA-N    		 CC(C)[CH](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3;
    CC(C)[C@H](Nc1ncnc2[nH]ccc12)C3=[SH]CCC
    3; CC(C)C(C1=SCCC1)Nc2c3cc[nH]c3ncn2; CC
    (C)[C@@H](C1=SCCC1)Nc2c3cc[nH]c3ncn2; CC
    (C)C(Nc1ncnc2[NH]ccc12)C=1CCCS=1    		 N-[(1S)-1-(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    13067
    A1ALT
    CHEMBL5589987    		 1 C41 H43 Cl2 N5 O6 InChI=1S/C41H43Cl2N5O6/c1
    -20-15-25(16-21(2)35(20)4
    3)54-14-10-11-26-27-12-13
    -29(42)34(33-23(4)44-46(7
    )24(33)5)37(27)48-22(3)19
    -47(40(49)38(26)48)30-18-
    32(52-8)39(53-9)28-17-31(
    41(50)51)45(6)36(28)30/h1
    2-13,15-18,22H,10-11,14,1
    9H2,1-9H3,(H,50,51)/t22-/
    m1/s1;
    SWDOUSXHOCDXNI-JOCHJYFZSA-N    		 Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O
    )N(CC4C)c5cc(c(c6c5n(c(c6)C(=O)O)C)OC)OC
    )c7c(nn(c7C)C)C)Cl; COc1cc(N2C[CH](C)n3c
    (C2=O)c(CCCOc4cc(C)c(Cl)c(C)c4)c5ccc(Cl)
    c(c35)c6c(C)nn(C)c6C)c7n(C)c(cc7c1OC)C(O
    )=O; Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c
    2C(=O)N(C[C@H]4C)c5cc(c(c6c5n(c(c6)C(=O)
    O)C)OC)OC)c7c(nn(c7C)C)C)Cl; Cc1nn(C)c(C
    )c1c1c(Cl)ccc2c1n1C(C)CN(c3cc(OC)c(OC)c4
    cc(C(=O)O)n(C)c43)C(=O)c1c2CCCOc1cc(C)c(
    Cl)c(C)c1; COc1cc(N2C[C@@H](C)n3c(C2=O)c
    (CCCOc4cc(C)c(Cl)c(C)c4)c5ccc(Cl)c(c35)c
    6c(C)nn(C)c6C)c7n(C)c(cc7c1OC)C(O)=O    		 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid
    13068
    A1ALU    		 1 C27 H33 F N4 O4 InChI=1S/C27H33FN4O4/c1-1
    6(2)12-24(27(35)31-20(15-
    29)13-19-10-11-30-25(19)3
    3)32-26(34)22-9-6-18(14-2
    3(22)28)17-4-7-21(36-3)8-
    5-17/h4-9,14-16,19-20,24,
    29H,10-13H2,1-3H3,(H,30,3
    3)(H,31,35)(H,32,34)/b29-
    15+/t19-,20?,24-/m0/s1;
    JKNDLEGHLIIJFI-OUHLHITGSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C=N)NC(=O)c2ccc(cc2F)c3ccc(cc3)OC; COc
    1ccc(cc1)c2ccc(c(F)c2)C(=O)N[CH](CC(C)C)
    C(=O)N[CH](C[CH]3CCNC3=O)C=N; COc1ccc(cc
    1)c1ccc(c(F)c1)C(=O)NC(CC(C)C)C(=O)NC(CC
    1CCNC1=O)C=N; CC(C)CC(C(=O)NC(CC1CCNC1=O
    )C=N)NC(=O)c2ccc(cc2F)c3ccc(cc3)OC; COc1
    ccc(cc1)c2ccc(c(F)c2)C(=O)N[C@@H](CC(C)C
    )C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N    		 3-fluoro-N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide
    13069
    A1ALV    		 1 C28 H33 F N6 O3 InChI=1S/C28H33FN6O3/c1-1
    6(2)10-24(28(38)33-21(14-
    30)12-19-8-9-31-26(19)36)
    34-27(37)22-6-4-18(13-23(
    22)29)17-5-7-25-20(11-17)
    15-32-35(25)3/h4-7,11,13-
    16,19,21,24,30H,8-10,12H2
    ,1-3H3,(H,31,36)(H,33,38)
    (H,34,37);
    IFTFRFSIAAUFEI-UHFFFAOYSA-N    		 CC(C)C[C@H](NC(=O)c1ccc(cc1F)c2ccc3n(C)n
    cc3c2)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N;
    CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C=N)NC(=O)c2ccc(cc2F)c3ccc4c(c3)cnn4C;
    CC(C)C[CH](NC(=O)c1ccc(cc1F)c2ccc3n(C)n
    cc3c2)C(=O)N[CH](C[CH]4CCNC4=O)C=N; O=C1
    NCCC1CC(C=N)NC(=O)C(CC(C)C)NC(=O)c1ccc(c
    c1F)c1cc2cnn(C)c2cc1; CC(C)CC(C(=O)NC(CC
    1CCNC1=O)C=N)NC(=O)c2ccc(cc2F)c3ccc4c(c3
    )cnn4C    		 N~2~-[(4M)-2-fluoro-4-(1-methyl-1H-indazol-5-yl)benzene-1-carbonyl]-N-{(1E,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    13070
    A1ALW    		 1 C25 H34 F N5 O3 InChI=1S/C25H34FN5O3/c1-1
    5(2)11-21(25(34)30-20(13-
    27)12-18-9-10-28-23(18)32
    )31-24(33)17-5-3-16(4-6-1
    7)19-7-8-22(26)29-14-19/h
    3-8,14-15,18,20-21,23,28,
    32H,9-13,27H2,1-2H3,(H,30
    ,34)(H,31,33)/t18-,20+,21
    -,23+/m0/s1;
    AGFPLVUVLJRIIL-DEXHYYOUSA-N    		 OC1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)c1ccc(cc
    1)c1ccc(F)nc1)CN; CC(C)C[C@@H](C(=O)N[C@
    @H](C[C@@H]1CCN[C@@H]1O)CN)NC(=O)c2ccc(c
    c2)c3ccc(nc3)F; CC(C)C[CH](NC(=O)c1ccc(c
    c1)c2ccc(F)nc2)C(=O)N[CH](CN)C[CH]3CCN[C
    H]3O; CC(C)C[C@H](NC(=O)c1ccc(cc1)c2ccc(
    F)nc2)C(=O)N[C@@H](CN)C[C@@H]3CCN[C@@H]3
    O; CC(C)CC(C(=O)NC(CC1CCNC1O)CN)NC(=O)c2
    ccc(cc2)c3ccc(nc3)F    		 N-{(2R)-1-amino-3-[(2R,3S)-2-hydroxypyrrolidin-3-yl]propan-2-yl}-N~2~-[4-(6-fluoropyridin-3-yl)benzoyl]-L-leucinamide
    13071
    A1ALX    		 1 C27 H33 Cl N4 O4 InChI=1S/C27H33ClN4O4/c1-
    16(2)12-24(27(35)31-20(15
    -29)13-19-10-11-30-25(19)
    33)32-26(34)22-9-6-18(14-
    23(22)28)17-4-7-21(36-3)8
    -5-17/h4-9,14-16,19-20,24
    ,29H,10-13H2,1-3H3,(H,30,
    33)(H,31,35)(H,32,34)/b29
    -15+/t19-,20+,24-/m1/s1;
    IAKAOWBZTOTWKP-WPLACLJPSA-N    		 [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H
    ](CC(C)C)NC(=O)c2ccc(cc2Cl)c3ccc(cc3)OC;
    CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2
    ccc(cc2Cl)c3ccc(cc3)OC; COc1ccc(cc1)c2cc
    c(c(Cl)c2)C(=O)N[CH](CC(C)C)C(=O)N[CH](C
    [CH]3CCNC3=O)C=N; COc1ccc(cc1)c2ccc(c(Cl
    )c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C
    @@H]3CCNC3=O)C=N; COc1ccc(cc1)c1ccc(c(Cl
    )c1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=
    N    		 3-chloro-N-[(2R)-1-({(1Z,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide
    13072
    A1ALY
    CHEMBL5442061    		 1 C11 H14 F2 N4 InChI=1S/C11H14F2N4/c1-6(
    2)8(9(12)13)17-11-7-3-4-1
    4-10(7)15-5-16-11/h3-6,8-
    9H,1-2H3,(H2,14,15,16,17)
    /t8-/m1/s1;
    GXLCUYJXVMTDDX-MRVPVSSYSA-N    		 CC(C)[C@H](C(F)F)Nc1c2cc[nH]c2ncn1; CC(C
    )C(C(F)F)Nc1c2cc[nH]c2ncn1; CC(C)[C@@H](
    Nc1ncnc2[nH]ccc12)C(F)F; CC(C)C(Nc1ncnc2
    [NH]ccc21)C(F)F; CC(C)[CH](Nc1ncnc2[nH]c
    cc12)C(F)F    		 N-[(2R)-1,1-difluoro-3-methylbutan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    13073
    A1AM0    		 1 C10 H14 N2 O3 InChI=1S/C10H14N2O3/c1-7-
    4-9(15-12-7)10(13)11-5-8-
    2-3-14-6-8/h4,8H,2-3,5-6H
    2,1H3,(H,11,13)/t8-/m1/s1;
    VMYFKAZPRAZUQC-MRVPVSSYSA-N    		 O=C(NCC1CCOC1)c1cc(C)no1; Cc1cc(on1)C(=O
    )NCC2CCOC2; Cc1cc(on1)C(=O)NC[CH]2CCOC2;
    Cc1cc(on1)C(=O)NC[C@H]2CCOC2    		 3-methyl-N-{[(3R)-oxolan-3-yl]methyl}-1,2-oxazole-5-carboxamide
    13074
    A1AM1    		 5 C10 H16 N4 O InChI=1S/C10H16N4O/c1-2-1
    0(15)11-7-9-13-12-8-5-3-4
    -6-14(8)9/h2-7H2,1H3,(H,1
    1,15);
    IOOTXFHTMOUUHM-UHFFFAOYSA-N    		 CCC(=O)NCc1nnc2n1CCCC2; CCC(=O)NCc1nnc2C
    CCCn12    		 N-{[(4R)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}propanamide
    13075
    A1AM2    		 2 C60 H63 Cl2 F6 N9 O10 InChI=1S/C60H63Cl2F6N9O10
    /c1-34-32-77(33-35(2)76(3
    4)3)52-12-6-36(26-51(52)7
    5-58(82)42-30-73-55(80)28
    -44(42)60(66,67)68)41-24-
    38(5-9-46(41)63)57(81)71-
    15-17-85-19-21-87-23-22-8
    6-20-18-84-16-14-70-54(79
    )13-11-49-56(40-8-7-39(61
    )27-48(40)65)43(31-72-49)
    59(83)74-50(29-53(69)78)3
    7-4-10-47(64)45(62)25-37/
    h4-13,24-28,30-31,34-35,5
    0,72H,14-23,29,32-33H2,1-
    3H3,(H2,69,78)(H,70,79)(H
    ,71,81)(H,73,80)(H,74,83)
    (H,75,82)/b13-11-/t34-,35
    +,50-/m0/s1;
    GSAYJJSBWPSRLK-KXTAGSPYSA-N    		 C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)C3=C
    NC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOC
    COCCOCCOCCNC(=O)C=Cc5[nH]cc(C(=O)N[CH](C
    C(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F;
    CC1CN(CC(N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)
    C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOC
    COCCNC(=O)C=Cc5c(c(c[nH]5)C(=O)NC(CC(=O)
    N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl; C[C@@H]
    1CN(C[C@H](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=
    O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCC
    OCCOCCNC(=O)/C=C/c5[nH]cc(C(=O)N[C@@H](C
    C(N)=O)c6ccc(F)c(Cl)c6)c5c7ccc(Cl)cc7F;
    C[C@@H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)
    C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)N
    CCOCCOCCOCCOCCNC(=O)/C=C/c5c(c(c[nH]5)C(
    =O)N[C@@H](CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc
    (cc7F)Cl; Fc1ccc(cc1Cl)C(CC(N)=O)NC(=O)c
    1c[NH]c(/C=C/C(=O)NCCOCCOCCOCCOCCNC(=O)c
    2cc(c(F)cc2)c2ccc(N3CC(C)N(C)C(C)C3)c(NC
    (=O)C3=CNC(=O)C=C3C(F)(F)F)c2)c1c1ccc(Cl
    )cc1F    		 N-{(1P)-5'-({(17E)-18-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-16-oxo-3,6,9,12-tetraoxa-15-azaoctadec-17-en-1-yl}carbamoyl)-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide;
    OICR-40333
    13076
    A1AM3    		 1 C11 H13 N3 InChI=1S/C11H13N3/c1-14-8
    -7-11(13-14)12-9-10-5-3-2
    -4-6-10/h2-8H,9H2,1H3,(H,
    12,13);
    SNURKZHBZPONJX-UHFFFAOYSA-N    		 Cn1ccc(NCc2ccccc2)n1; Cn1ccc(n1)NCc2cccc
    c2    		 N-benzyl-1-methyl-1H-pyrazol-3-amine
    13077
    A1AM4
    CHEMBL1095046    		 3 C8 H10 N2 O S InChI=1S/C8H10N2OS/c1-11-
    7-5-3-2-4-6(7)10-8(9)12/h
    2-5H,1H3,(H3,9,10,12);
    HXCHZMHFZXNFIX-UHFFFAOYSA-N    		 COc1ccccc1NC(N)=S; COc1ccccc1NC(=S)N N-(2-methoxyphenyl)thiourea
    13078
    A1AM5
    CHEMBL1178152    		 1 C9 H10 F3 N InChI=1S/C9H10F3N/c1-13-6
    -7-2-4-8(5-3-7)9(10,11)12
    /h2-5,13H,6H2,1H3;
    YMSMEZAYZIYFGA-UHFFFAOYSA-N    		 CNCc1ccc(cc1)C(F)(F)F N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
    13079
    A1AM6    		 3 C11 H18 N4 InChI=1S/C11H18N4/c1-10(2
    )14-6-8-15(9-7-14)11-12-4
    -3-5-13-11/h3-5,10H,6-9H2
    ,1-2H3;
    JMSBGUKOMZSBMF-UHFFFAOYSA-N    		 CC(C)N1CCN(CC1)c2ncccn2; CC(C)N1CCN(CC1)
    c1ncccn1    		 2-[4-(propan-2-yl)piperazin-1-yl]pyrimidine
    13080
    A1AM7    		 3 C6 H8 N2 O2 InChI=1S/C6H8N2O2/c9-4-3-
    8-5-7-2-1-6(8)10/h1-2,5,9
    H,3-4H2;
    HFZYCRPBIIVEAW-UHFFFAOYSA-N    		 OCCN1C=NC=CC1=O; C1=CN=CN(C1=O)CCO 3-(2-hydroxyethyl)pyrimidin-4(3H)-one
    13081
    A1AM8
    CHEMBL1377163    		 2 C7 H8 N2 O2 InChI=1S/C7H8N2O2/c1-11-7
    (10)5-2-3-9-4-6(5)8/h2-4H
    ,8H2,1H3;
    XLQIGLBALJNHKR-UHFFFAOYSA-N    		 Nc1cnccc1C(=O)OC; COC(=O)c1ccncc1N methyl 3-aminopyridine-4-carboxylate
    13082
    A1AM9    		 2 C11 H12 F N O2 InChI=1S/C11H12FNO2/c1-13
    -6-5-10(11(13)14)15-9-4-2
    -3-8(12)7-9/h2-4,7,10H,5-
    6H2,1H3/t10-/m1/s1;
    JWLJWMCLUCDWSD-SNVBAGLBSA-N    		 CN1CC[C@@H](Oc2cccc(F)c2)C1=O; CN1CC[C@H
    ](C1=O)Oc2cccc(c2)F; CN1CCC(Oc2cc(F)ccc2
    )C1=O; CN1CCC(C1=O)Oc2cccc(c2)F; CN1CC[C
    H](Oc2cccc(F)c2)C1=O    		 (3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
    13083
    A1AMA    		 0 C7 H16 N2 O3 S InChI=1S/C7H16N2O3S/c1-13
    (11,12)5-4-6(8)2-3-7(9)10
    /h6H,2-5,8H2,1H3,(H2,9,10
    )/t6-/m0/s1;
    HHYQWTBEYJJQQR-LURJTMIESA-N    		 NC(CCC(N)=O)CCS(C)(=O)=O; C[S](=O)(=O)CC
    [C@@H](N)CCC(N)=O; CS(=O)(=O)CCC(CCC(=O)
    N)N; C[S](=O)(=O)CC[CH](N)CCC(N)=O; CS(=
    O)(=O)CC[C@H](CCC(=O)N)N    		 (4S)-4-amino-6-(methanesulfonyl)hexanamide
    13084
    A1AMB
    CHEMBL4464816    		 0 C5 H8 N4 O2 InChI=1S/C5H8N4O2/c6-4(5(
    10)11)3-9-2-1-7-8-9/h1-2,
    4H,3,6H2,(H,10,11)/t4-/m0
    /s1;
    WSEIPIFXCRDQNL-BYPYZUCNSA-N    		 c1cn(nn1)C[C@@H](C(=O)O)N; N[CH](Cn1ccnn
    1)C(O)=O; N[C@@H](Cn1ccnn1)C(O)=O; c1cn(
    nn1)CC(C(=O)O)N; NC(Cn1ccnn1)C(=O)O    		 3-(1H-1,2,3-triazol-1-yl)-L-alanine
    13085
    A1AMC    		 0 C6 H13 N O3 InChI=1S/C6H13NO3/c1-7-5(
    6(9)10)3-2-4-8/h5,7-8H,2-
    4H2,1H3,(H,9,10)/t5-/m0/s
    1;
    CJTSVYBCJVYBFR-YFKPBYRVSA-N    		 CNC(CCCO)C(=O)O; CN[C@@H](CCCO)C(=O)O; C
    N[C@@H](CCCO)C(O)=O; OC(=O)C(NC)CCCO; CN
    [CH](CCCO)C(O)=O    		 (2S)-2-(methylamino)pentane-1,1,5-triol
    13086
    A1AMD
    CHEMBL5441415    		 2 C22 H22 N8 O2 InChI=1S/C22H22N8O2/c1-12
    (2)19(15-4-5-18-22(28-15)
    32-7-6-31-18)29-21-13-8-1
    6(27-20(13)24-11-25-21)14
    -10-26-30(3)17(14)9-23/h4
    -5,8,10-12,19H,6-7H2,1-3H
    3,(H2,24,25,27,29)/t19-/m
    0/s1;
    TVKAXNHJIVHZSG-IBGZPJMESA-N    		 CC(C)C(c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4nc
    n3)c5cnn(c5C#N)C; CC(C)[C@@H](c1ccc2c(n1
    )OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C;
    N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc
    2OCCOc2n1)C(C)C; CC(C)[CH](Nc1ncnc2[nH]c
    (cc12)c3cnn(C)c3C#N)c4ccc5OCCOc5n4; CC(C
    )[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)
    c4ccc5OCCOc5n4    		 (4M)-4-(4-{[(1R)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile
    13087
    A1AME
    CHEMBL5442146    		 2 C22 H27 N5 O3 S InChI=1S/C22H27N5O3S/c1-4
    -23-22(28)17-11-16-20(26-
    17)24-12-25-21(16)27-19(1
    3(2)3)15-8-7-14-6-5-9-31(
    29,30)18(14)10-15/h7-8,10
    -13,19H,4-6,9H2,1-3H3,(H,
    23,28)(H2,24,25,26,27)/t1
    9-/m0/s1;
    SRSXSDDZUYKSCU-IBGZPJMESA-N    		 CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4C
    CC[S](=O)(=O)c4c3)c2c1; CCNC(=O)c1cc2c([
    nH]1)ncnc2N[C@H](c3ccc4c(c3)S(=O)(=O)CCC
    4)C(C)C; CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1
    ccc2CCCS(=O)(=O)c2c1)C(C)C; CCNC(=O)c1[n
    H]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(
    =O)c4c3)c2c1; CCNC(=O)c1cc2c([nH]1)ncnc2
    NC(c3ccc4c(c3)S(=O)(=O)CCC4)C(C)C    		 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    13088
    A1AMF
    CHEMBL5441436    		 2 C21 H25 N5 O3 S InChI=1S/C21H25N5O3S/c1-1
    2(2)18(14-7-6-13-5-4-8-30
    (28,29)16(13)9-14)26-20-1
    7-15(21(27)22-3)10-23-19(
    17)24-11-25-20/h6-7,9-12,
    18H,4-5,8H2,1-3H3,(H,22,2
    7)(H2,23,24,25,26)/t18-/m
    0/s1;
    LMYQGHQMPJKOQI-SFHVURJKSA-N    		 CNC(=O)c1c[NH]c2ncnc(NC(c3ccc4CCCS(=O)(=
    O)c4c3)C(C)C)c12; CNC(=O)c1c[nH]c2ncnc(N
    [C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c1
    2; CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)
    Nc3c4c(c[nH]c4ncn3)C(=O)NC; CNC(=O)c1c[n
    H]c2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O
    )c4c3)c12; CC(C)C(c1ccc2c(c1)S(=O)(=O)CC
    C2)Nc3c4c(c[nH]c4ncn3)C(=O)NC    		 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
    13089
    A1AMG
    CHEMBL5441824    		 2 C23 H27 N5 O3 S InChI=1S/C23H27N5O3S/c1-1
    3(2)20(15-6-5-14-4-3-9-32
    (30,31)18(14)10-15)28-22-
    19-17(23(29)27-16-7-8-16)
    11-24-21(19)25-12-26-22/h
    5-6,10-13,16,20H,3-4,7-9H
    2,1-2H3,(H,27,29)(H2,24,2
    5,26,28)/t20-/m0/s1;
    FGTMEWMCYMGHFR-FQEVSTJZSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]cc(C(=O)NC3CC3)c1
    2)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[CH](Nc
    1ncnc2[nH]cc(C(=O)NC3CC3)c12)c4ccc5CCC[S
    ](=O)(=O)c5c4; CC(C)C(Nc1ncnc2[NH]cc(C(=
    O)NC3CC3)c21)c1ccc2CCCS(=O)(=O)c2c1; CC(
    C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c
    (c[nH]c4ncn3)C(=O)NC5CC5; CC(C)C(c1ccc2c
    (c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=
    O)NC5CC5    		 N-cyclopropyl-4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
    13090
    A1AMI    		 2 C18 H22 N4 O2 S InChI=1S/C18H22N4O2S/c1-1
    1(2)16(22-18-13-5-6-19-17
    (13)20-10-21-18)12-3-4-14
    -15(9-12)25(23)8-7-24-14/
    h3-4,9-11,16H,5-8H2,1-2H3
    ,(H2,19,20,21,22)/t16?,25
    -/m0/s1;
    FJVNBBKEGGOLRS-JIKORUOASA-N    		 CC(C)[C@H](Nc1ncnc2NCCc12)c3ccc4OCC[S@](
    =O)c4c3; CC(C)[C@@H](c1ccc2c(c1)[S@@](=O
    )CCO2)Nc3c4c(ncn3)NCC4; CC(C)[CH](Nc1ncn
    c2NCCc12)c3ccc4OCC[S](=O)c4c3; CC(C)C(c1
    ccc2c(c1)S(=O)CCO2)Nc3c4c(ncn3)NCC4; CC(
    C)C(Nc1ncnc2NCCc21)c1ccc2OCCS(=O)c2c1    		 (4S)-6-{(1S)-1-[(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-2,3-dihydro-4H-1,4lambda~4~-benzoxathiin-4-one
    13091
    A1AMJ    		 2 C22 H25 N7 O2 InChI=1S/C22H25N7O2/c1-5-
    23-21(30)17-9-15-19(27-17
    )24-10-25-20(15)28-18(12(
    2)3)13-6-7-16-14(8-13)22(
    31)29(4)11-26-16/h6-12,18
    H,5H2,1-4H3,(H,23,30)(H2,
    24,25,27,28)/t18-/m0/s1;
    QSOWSMQWVSSXPN-SFHVURJKSA-N    		 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)
    C(=O)N(C=N4)C)C(C)C; CCNC(=O)c1cc2c([NH]
    1)ncnc2NC(c1ccc2N=CN(C)C(=O)c2c1)C(C)C;
    CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c
    (c3)C(=O)N(C=N4)C)C(C)C; CCNC(=O)c1[nH]c
    2ncnc(N[C@@H](C(C)C)c3ccc4N=CN(C)C(=O)c4
    c3)c2c1; CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)
    C)c3ccc4N=CN(C)C(=O)c4c3)c2c1    		 N-ethyl-4-{[(1S)-2-methyl-1-(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    13092
    A1AMK    		 1 C21 H25 N5 O4 S InChI=1S/C21H25N5O4S/c1-4
    -22-21(27)15-10-14-19(25-
    15)23-11-24-20(14)26-18(1
    2(2)3)13-5-6-16-17(9-13)3
    1(28,29)8-7-30-16/h5-6,9-
    12,18H,4,7-8H2,1-3H3,(H,2
    2,27)(H2,23,24,25,26)/t18
    -/m1/s1;
    DVKLXYXMGYYPLI-GOSISDBHSA-N    		 CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc
    4OCC[S](=O)(=O)c4c3)c2c1; CCNC(=O)c1cc2c
    ([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)CCO4)
    C(C)C; CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)
    c3ccc4OCC[S](=O)(=O)c4c3)c2c1; CCNC(=O)c
    1cc2c([NH]1)ncnc2NC(c1ccc2OCCS(=O)(=O)c2
    c1)C(C)C; CCNC(=O)c1cc2c([nH]1)ncnc2N[C@
    H](c3ccc4c(c3)S(=O)(=O)CCO4)C(C)C    		 4-{[(1R)-1-(4,4-dioxo-3,4-dihydro-2H-1,4lambda~6~-benzoxathiin-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    13093
    A1AML    		 2 C18 H20 N4 O3 S InChI=1S/C18H20N4O3S/c1-1
    1(2)16(22-18-13-5-6-19-17
    (13)20-10-21-18)12-3-4-14
    -15(9-12)26(23,24)8-7-25-
    14/h3-6,9-11,16H,7-8H2,1-
    2H3,(H2,19,20,21,22)/t16-
    /m0/s1;
    CZXKHZZOXXFNSF-INIZCTEOSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCO2)Nc3c4cc[
    nH]c4ncn3; CC(C)[CH](Nc1ncnc2[nH]ccc12)c
    3ccc4OCC[S](=O)(=O)c4c3; CC(C)[C@@H](c1c
    cc2c(c1)S(=O)(=O)CCO2)Nc3c4cc[nH]c4ncn3;
    CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4OCC[
    S](=O)(=O)c4c3; CC(C)C(Nc1ncnc2[NH]ccc21
    )c1ccc2OCCS(=O)(=O)c2c1    		 6-{(1S)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-2,3-dihydro-4H-1,4lambda~6~-benzoxathiine-4,4-dione
    13094
    A1AMM    		 0 C16 H17 N O2 InChI=1S/C16H17NO2/c17-15
    (16(18)19)11-14-8-6-13(7-
    9-14)10-12-4-2-1-3-5-12/h
    1-9,15H,10-11,17H2,(H,18,
    19)/t15-/m0/s1;
    FLAYVDDDWHBOIP-HNNXBMFYSA-N    		 c1ccc(cc1)Cc2ccc(cc2)CC(C(=O)O)N; N[C@@H
    ](Cc1ccc(Cc2ccccc2)cc1)C(O)=O; c1ccc(cc1
    )Cc2ccc(cc2)C[C@@H](C(=O)O)N; NC(Cc1ccc(
    cc1)Cc1ccccc1)C(=O)O; N[CH](Cc1ccc(Cc2cc
    ccc2)cc1)C(O)=O    		 4-benzyl-L-phenylalanine
    13095
    A1AMN    		 1 C19 H36 N5 O10 P InChI=1S/C19H36N5O10P/c1-
    12(2)15(24-11-25)17(29)23
    -9-14(27)21-8-7-20-13(26)
    5-6-22-18(30)16(28)19(3,4
    )10-34-35(31,32)33/h11-12
    ,15-16,28H,5-10H2,1-4H3,(
    H,20,26)(H,21,27)(H,22,30
    )(H,23,29)(H,24,25)(H2,31
    ,32,33)/t15-,16-/m0/s1;
    GDYWXJHQLCXGCW-HOTGVXAUSA-N    		 CC(C)C(C(=O)NCC(=O)NCCNC(=O)CCNC(=O)C(C(
    C)(C)COP(=O)(O)O)O)NC=O; CC(C)[CH](NC=O)
    C(=O)NCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)
    (C)CO[P](O)(O)=O; O=P(O)(O)OCC(C)(C)C(O)
    C(=O)NCCC(=O)NCCNC(=O)CNC(=O)C(NC=O)C(C)
    C; CC(C)[C@@H](C(=O)NCC(=O)NCCNC(=O)CCNC
    (=O)[C@@H](C(C)(C)COP(=O)(O)O)O)NC=O; CC
    (C)[C@H](NC=O)C(=O)NCC(=O)NCCNC(=O)CCNC(
    =O)[C@H](O)C(C)(C)CO[P](O)(O)=O    		 N-formyl-L-valyl-N-[2-({N-[(2S)-2-hydroxy-4-{[(S)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]glycinamide
    13096
    A1AMO    		 1 C13 H27 N4 O8 P InChI=1S/C13H27N4O8P/c1-1
    3(2,8-25-26(22,23)24)11(2
    0)12(21)17-4-3-9(18)15-5-
    6-16-10(19)7-14/h11,20H,3
    -8,14H2,1-2H3,(H,15,18)(H
    ,16,19)(H,17,21)(H2,22,23
    ,24);
    ZCWBBGZAVLIBIM-UHFFFAOYSA-N    		 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)
    NCCNC(=O)CN; O=P(O)(O)OCC(C)(C)C(O)C(=O)
    NCCC(=O)NCCNC(=O)CN; CC(C)(COP(=O)(O)O)[
    C@H](C(=O)NCCC(=O)NCCNC(=O)CN)O; CC(C)(C
    O[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCNC(
    =O)CN; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)
    NCCNC(=O)CN)O    		 N-[2-(glycylamino)ethyl]-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    13097
    A1AMP    		 1 C21 H26 N6 O3 S InChI=1S/C21H26N6O3S/c1-4
    -22-21(28)16-10-15-19(26-
    16)23-11-24-20(15)27-18(1
    2(2)3)14-6-5-13-7-8-25-31
    (29,30)17(13)9-14/h5-6,9-
    12,18,25H,4,7-8H2,1-3H3,(
    H,22,28)(H2,23,24,26,27)/
    t18-/m0/s1;
    YEZOZCAEAOEUES-SFHVURJKSA-N    		 CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c
    (c3)S(=O)(=O)NCC4)C(C)C; CCNC(=O)c1[nH]c
    2ncnc(N[CH](C(C)C)c3ccc4CCN[S](=O)(=O)c4
    c3)c2c1; CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(
    C)C)c3ccc4CCN[S](=O)(=O)c4c3)c2c1; CCNC(
    =O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)
    (=O)NCC4)C(C)C; CCNC(=O)c1cc2c([NH]1)ncn
    c2NC(c1ccc2CCNS(=O)(=O)c2c1)C(C)C    		 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazin-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    13098
    A1AMQ    		 2 C22 H25 N5 O3 S InChI=1S/C22H25N5O3S/c1-2
    -23-22(28)17-11-16-20(26-
    17)24-12-25-21(16)27-19(1
    4-6-7-14)15-8-5-13-4-3-9-
    31(29,30)18(13)10-15/h5,8
    ,10-12,14,19H,2-4,6-7,9H2
    ,1H3,(H,23,28)(H2,24,25,2
    6,27)/t19-/m0/s1;
    KIBMZTJZRSOFFA-IBGZPJMESA-N    		 CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(
    =O)(=O)c2c1)C1CC1; CCNC(=O)c1[nH]c2ncnc(
    N[C@@H](C3CC3)c4ccc5CCC[S](=O)(=O)c5c4)c
    2c1; CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4
    c(c3)S(=O)(=O)CCC4)C5CC5; CCNC(=O)c1[nH]
    c2ncnc(N[CH](C3CC3)c4ccc5CCC[S](=O)(=O)c
    5c4)c2c1; CCNC(=O)c1cc2c([nH]1)ncnc2N[C@
    H](c3ccc4c(c3)S(=O)(=O)CCC4)C5CC5    		 4-{[(S)-cyclopropyl(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)methyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    13099
    A1AMR
    CHEMBL5441394    		 2 C24 H27 N7 O3 S InChI=1S/C24H27N7O3S/c1-1
    4(2)22(16-6-5-15-4-3-7-35
    (33,34)20(15)8-16)30-24-1
    8-9-19(29-23(18)26-13-27-
    24)17-10-28-31(11-17)12-2
    1(25)32/h5-6,8-11,13-14,2
    2H,3-4,7,12H2,1-2H3,(H2,2
    5,32)(H2,26,27,29,30);
    LDPYAKYDXGPUOB-UHFFFAOYSA-N    		 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3
    c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)N; CC(C)[
    C@H](Nc1ncnc2[nH]c(cc12)c3cnn(CC(N)=O)c3
    )c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[CH](Nc1
    ncnc2[nH]c(cc12)c3cnn(CC(N)=O)c3)c4ccc5C
    CC[S](=O)(=O)c5c4; NC(=O)Cn1cc(cn1)c1cc2
    c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C
    (C)C; CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc
    3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)N    		 2-[(4P)-4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]acetamide
    13100
    A1AMS    		 2 C26 H26 N6 O2 S InChI=1S/C26H26N6O2S/c1-1
    6(2)24(18-6-5-17-4-3-9-35
    (33,34)23(17)10-18)31-26-
    21-11-22(30-25(21)28-14-2
    9-26)19-7-8-20-12-27-15-3
    2(20)13-19/h5-8,10-16,24H
    ,3-4,9H2,1-2H3,(H2,28,29,
    30,31)/t24-/m0/s1;
    SFTQLUJYJDDIEI-DEOSSOPVSA-N    		 CC(C)C(Nc1ncnc2[NH]c(cc21)c1ccc2cncn2c1)
    c1ccc2CCCS(=O)(=O)c2c1; CC(C)[C@@H](c1cc
    c2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)
    c5ccc6cncn6c5; CC(C)C(c1ccc2c(c1)S(=O)(=
    O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6cncn6c5;
    CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc4cncn
    4c3)c5ccc6CCC[S](=O)(=O)c6c5; CC(C)[C@H]
    (Nc1ncnc2[nH]c(cc12)c3ccc4cncn4c3)c5ccc6
    CCC[S](=O)(=O)c6c5    		 7-[(1R)-1-({(6M)-6-[(4R)-imidazo[1,5-a]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13101
    A1AMT
    CHEMBL5441479    		 1 C18 H21 N5 O2 S InChI=1S/C18H21N5O2S/c1-1
    1(2)15(23-18-16-17(20-9-1
    9-16)21-10-22-18)13-6-5-1
    2-4-3-7-26(24,25)14(12)8-
    13/h5-6,8-11,15H,3-4,7H2,
    1-2H3,(H2,19,20,21,22,23)
    /t15-/m0/s1;
    AFWXUUKRKMPOIZ-HNNXBMFYSA-N    		 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3
    c4c([nH]cn4)ncn3; CC(C)[CH](Nc1ncnc2[nH]
    cnc12)c3ccc4CCC[S](=O)(=O)c4c3; CC(C)[C@
    H](Nc1ncnc2[nH]cnc12)c3ccc4CCC[S](=O)(=O
    )c4c3; CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)N
    c3c4c([nH]cn4)ncn3; CC(C)C(Nc1ncnc2[NH]c
    nc21)c1ccc2CCCS(=O)(=O)c2c1    		 7-{(1S)-2-methyl-1-[(9H-purin-6-yl)amino]propyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13102
    A1AMU
    CHEMBL5441408    		 5 C17 H15 Br N4 O3 InChI=1S/C17H15BrN4O3/c1-
    9(17(24)25)13(10-2-4-11(1
    8)5-3-10)22-16(23)14-12-6
    -7-19-15(12)21-8-20-14/h2
    -9,13H,1H3,(H,22,23)(H,24
    ,25)(H,19,20,21)/t9-,13-/
    m0/s1;
    BBYUVETWVSEHPK-ZANVPECISA-N    		 CC(C(c1ccc(cc1)Br)NC(=O)c2c3cc[nH]c3ncn2
    )C(=O)O; C[C@@H]([C@@H](NC(=O)c1ncnc2[nH
    ]ccc12)c3ccc(Br)cc3)C(O)=O; O=C(O)C(C)C(
    NC(=O)c1ncnc2[NH]ccc12)c1ccc(Br)cc1; C[C
    @@H]([C@H](c1ccc(cc1)Br)NC(=O)c2c3cc[nH]
    c3ncn2)C(=O)O; C[CH]([CH](NC(=O)c1ncnc2[
    nH]ccc12)c3ccc(Br)cc3)C(O)=O    		 (2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
    13103
    A1AMV
    CHEMBL5441519    		 2 C18 H23 N7 O InChI=1S/C18H23N7O/c1-4-2
    0-18(26)13-8-12-16(24-13)
    22-9-23-17(12)25-15(10(2)
    3)11-5-6-21-14(19)7-11/h5
    -10,15H,4H2,1-3H3,(H2,19,
    21)(H,20,26)(H2,22,23,24,
    25)/t15-/m0/s1;
    MUAFTXQYDRWOBC-HNNXBMFYSA-N    		 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccnc(c3)N
    )C(C)C; Nc1nccc(c1)C(Nc1ncnc2[NH]c(cc21)
    C(=O)NCC)C(C)C; CCNC(=O)c1[nH]c2ncnc(N[C
    H](C(C)C)c3ccnc(N)c3)c2c1; CCNC(=O)c1cc2
    c([nH]1)ncnc2N[C@H](c3ccnc(c3)N)C(C)C; C
    CNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccnc
    (N)c3)c2c1    		 4-{[(1S)-1-(2-aminopyridin-4-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    13104
    A1AMW    		 1 C25 H27 N5 O3 S InChI=1S/C25H27N5O3S/c1-1
    5(2)23(18-7-6-16-5-4-10-3
    4(32,33)21(16)11-18)29-25
    -19-13-20(28-24(19)26-14-
    27-25)17-8-9-30(3)22(31)1
    2-17/h6-9,11-15,23H,4-5,1
    0H2,1-3H3,(H2,26,27,28,29
    )/t23-/m1/s1;
    BRVOBKORRXYCQP-HSZRJFAPSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C3=CC(=O)N
    (C)C=C3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)C
    (c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4
    ncn3)C5=CC(=O)N(C=C5)C; CC(C)[C@@H](c1cc
    c2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)
    C5=CC(=O)N(C=C5)C; O=C1C=C(C=CN1C)c1cc2c
    ([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(
    C)C; CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=CC(
    =O)N(C)C=C3)c4ccc5CCC[S](=O)(=O)c5c4    		 7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13105
    A1AMX    		 2 C8 H18 N2 O3 S InChI=1S/C8H18N2O3S/c1-4-
    8-7-10(5-6-13-8)14(11,12)
    9(2)3/h8H,4-7H2,1-3H3/t8-
    /m1/s1;
    YVFXOSQSQHCMKO-MRVPVSSYSA-N    		 CC[C@@H]1CN(CCO1)S(=O)(=O)N(C)C; O=S(=O)
    (N1CC(CC)OCC1)N(C)C; CC[CH]1CN(CCO1)[S](
    =O)(=O)N(C)C; CC[C@@H]1CN(CCO1)[S](=O)(=
    O)N(C)C; CCC1CN(CCO1)S(=O)(=O)N(C)C    		 (2R)-2-ethyl-N,N-dimethylmorpholine-4-sulfonamide
    13106
    A1AMY    		 1 C12 H16 F N O InChI=1S/C12H16FNO/c13-12
    -4-2-1-3-10(12)9-14-11-5-
    7-15-8-6-11/h1-4,11,14H,5
    -9H2;
    VJDVDWXYFZNXLH-UHFFFAOYSA-N    		 Fc1ccccc1CNC2CCOCC2; Fc1ccccc1CNC1CCOCC1
    ; c1ccc(c(c1)CNC2CCOCC2)F    		 N-[(2-fluorophenyl)methyl]oxan-4-amine
    13107
    A1AMZ    		 4 C6 H6 N4 O2 S InChI=1S/C6H6N4O2S/c7-13(
    11,12)6-4-8-5-2-1-3-9-10(
    5)6/h1-4H,(H2,7,11,12);
    BZFKHPWXOXGGCH-UHFFFAOYSA-N    		 c1cc2ncc(n2nc1)S(=O)(=O)N; N[S](=O)(=O)c
    1cnc2cccnn12; NS(=O)(=O)c1cnc2cccnn12    		 (4R)-imidazo[1,2-b]pyridazine-3-sulfonamide
    13108
    A1AN0    		 1 C19 H21 Br N4 O2 S InChI=1S/C19H21BrN4O2S/c1
    -11(2)17(24-19-14-9-16(20
    )23-18(14)21-10-22-19)13-
    6-5-12-4-3-7-27(25,26)15(
    12)8-13/h5-6,8-11,17H,3-4
    ,7H2,1-2H3,(H2,21,22,23,2
    4)/t17-/m1/s1;
    VAONVVNMXRCJSV-QGZVFWFLSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)Br; CC(C)[C@H](Nc1ncnc2[nH]c(
    Br)cc12)c3ccc4CCC[S](=O)(=O)c4c3; CC(C)[
    C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([
    nH]c4ncn3)Br; CC(C)C(Nc1ncnc2[NH]c(Br)cc
    21)c1ccc2CCCS(=O)(=O)c2c1; CC(C)[CH](Nc1
    ncnc2[nH]c(Br)cc12)c3ccc4CCC[S](=O)(=O)c
    4c3    		 7-{(1R)-1-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13109
    A1AN1    		 4 C39 H63 N7 O16 P2 InChI=1S/C39H63N7O16P2/c1
    -24-28-8-6-7-27(62-37(53)
    44-20-18-40-30(47)15-16-4
    2-35(51)33(49)38(2,3)22-6
    0-63(54,55)56)13-14-29(28
    )32(46-45-24)26-11-9-25(1
    0-12-26)21-31(48)41-17-19
    -43-36(52)34(50)39(4,5)23
    -61-64(57,58)59/h9-12,27-
    28,33-34,46,49-50H,6-8,13
    -23H2,1-5H3,(H,40,47)(H,4
    1,48)(H,42,51)(H,43,52)(H
    ,44,53)(H2,54,55,56)(H2,5
    7,58,59)/t27-,28-,33-,34-
    /m0/s1;
    YOLLUOFJIOLVFE-XKJABPBFSA-N    		 CC1=NNC(=C2CC[CH](CCC[CH]12)OC(=O)NCCNC(
    =O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O)c
    3ccc(CC(=O)NCCNC(=O)[CH](O)C(C)(C)CO[P](
    O)(O)=O)cc3; O=P(O)(O)OCC(C)(C)C(O)C(=O)
    NCCNC(=O)Cc1ccc(cc1)C=1NN=C(C)C2CCCC(CCC
    2=1)OC(=O)NCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
    P(=O)(O)O; CC1=NNC(=C2C1CCCC(CC2)OC(=O)N
    CCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)c
    3ccc(cc3)CC(=O)NCCNC(=O)C(C(C)(C)COP(=O)
    (O)O)O; CC1=NNC(=C2[C@H]1CCC[C@@H](CC2)O
    C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(
    =O)(O)O)O)c3ccc(cc3)CC(=O)NCCNC(=O)[C@@H
    ](C(C)(C)COP(=O)(O)O)O; CC1=NNC(=C2CC[C@
    H](CCC[C@@H]12)OC(=O)NCCNC(=O)CCNC(=O)[C
    @H](O)C(C)(C)CO[P](O)(O)=O)c3ccc(CC(=O)N
    CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)cc3    		 (7S,10aR)-1-methyl-4-{4-[(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,11-trioxo-2-oxa-7,10-diaza-1lambda~5~-phosphadodecan-12-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]carbamate
    13110
    A1AN2    		 1 C23 H25 N7 O2 S InChI=1S/C23H25N7O2S/c1-1
    3(2)20(15-6-5-14-4-3-7-33
    (31,32)19(14)8-15)30-22-1
    7-9-18(29-21(17)27-12-28-
    22)16-10-25-23(24)26-11-1
    6/h5-6,8-13,20H,3-4,7H2,1
    -2H3,(H2,24,25,26)(H2,27,
    28,29,30)/t20-/m1/s1;
    JKDWQUINMIAHPJ-HXUWFJFHSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnc(N)nc
    3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[C@@H](
    c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4n
    cn3)c5cnc(nc5)N; Nc1ncc(cn1)c1cc2c([NH]1
    )ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C; C
    C(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([
    nH]c4ncn3)c5cnc(nc5)N; CC(C)[CH](Nc1ncnc
    2[nH]c(cc12)c3cnc(N)nc3)c4ccc5CCC[S](=O)
    (=O)c5c4    		 7-[(1R)-1-{[6-(2-aminopyrimidin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13111
    A1AN3    		 1 C26 H29 N7 O3 S InChI=1S/C26H29N7O3S/c1-1
    5(2)23(17-6-5-16-4-3-7-37
    (35,36)22(16)8-17)32-25-2
    0-9-21(31-24(20)29-14-30-
    25)18-10-27-26(28-11-18)3
    3-12-19(34)13-33/h5-6,8-1
    1,14-15,19,23,34H,3-4,7,1
    2-13H2,1-2H3,(H2,29,30,31
    ,32)/t23-/m1/s1;
    OJUYAPBHBXBKDL-HSZRJFAPSA-N    		 OC1CN(C1)c1ncc(cn1)c1cc2c([NH]1)ncnc2NC(
    c1ccc2CCCS(=O)(=O)c2c1)C(C)C; CC(C)C(c1c
    cc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3
    )c5cnc(nc5)N6CC(C6)O; CC(C)[C@H](Nc1ncnc
    2[nH]c(cc12)c3cnc(nc3)N4CC(O)C4)c5ccc6CC
    C[S](=O)(=O)c6c5; CC(C)[C@@H](c1ccc2c(c1
    )S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnc(
    nc5)N6CC(C6)O; CC(C)[CH](Nc1ncnc2[nH]c(c
    c12)c3cnc(nc3)N4CC(O)C4)c5ccc6CCC[S](=O)
    (=O)c6c5    		 7-[(1R)-1-({6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13112
    A1AN4
    CHEMBL5441439    		 2 C21 H25 N5 O3 InChI=1S/C21H25N5O3/c1-4-
    22-21(27)15-10-14-19(25-1
    5)23-11-24-20(14)26-18(12
    (2)3)13-5-6-16-17(9-13)29
    -8-7-28-16/h5-6,9-12,18H,
    4,7-8H2,1-3H3,(H,22,27)(H
    2,23,24,25,26)/t18-/m0/s1;
    VWSLKHOHFKBICN-SFHVURJKSA-N    		 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)
    OCCO4)C(C)C; CCNC(=O)c1cc2c([nH]1)ncnc2N
    [C@H](c3ccc4c(c3)OCCO4)C(C)C; CCNC(=O)c1
    cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C;
    CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4
    OCCOc4c3)c2c1; CCNC(=O)c1[nH]c2ncnc(N[C@
    @H](C(C)C)c3ccc4OCCOc4c3)c2c1    		 4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    13113
    A1AN5
    CHEMBL5441859    		 1 C19 H23 N3 O4 S InChI=1S/C19H23N3O4S/c1-1
    2(2)16(22-18-17-19(21-11-
    20-18)26-8-7-25-17)14-6-5
    -13-4-3-9-27(23,24)15(13)
    10-14/h5-6,10-12,16H,3-4,
    7-9H2,1-2H3,(H,20,21,22)/
    t16-/m0/s1;
    PIXRXRGTMYVVJI-INIZCTEOSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(n
    cn3)OCCO4; CC(C)[C@@H](c1ccc2c(c1)S(=O)(
    =O)CCC2)Nc3c4c(ncn3)OCCO4; CC(C)[CH](Nc1
    ncnc2OCCOc12)c3ccc4CCC[S](=O)(=O)c4c3; C
    C(C)[C@H](Nc1ncnc2OCCOc12)c3ccc4CCC[S](=
    O)(=O)c4c3; CC(C)C(Nc1ncnc2OCCOc21)c1ccc
    2CCCS(=O)(=O)c2c1    		 7-{(1S)-1-[(6,7-dihydro[1,4]dioxino[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13114
    A1AN7    		 2 C42 H68 N8 O17 P2 InChI=1S/C42H68N8O17P2/c1
    -26-30-8-6-7-29(67-40(58)
    48-22-21-44-33(52)16-18-4
    7-39(57)37(55)42(4,5)25-6
    6-69(62,63)64)13-14-31(30
    )35(50-49-26)28-11-9-27(1
    0-12-28)23-34(53)45-20-19
    -43-32(51)15-17-46-38(56)
    36(54)41(2,3)24-65-68(59,
    60)61/h9-12,29-30,36-37,5
    0,54-55H,6-8,13-25H2,1-5H
    3,(H,43,51)(H,44,52)(H,45
    ,53)(H,46,56)(H,47,57)(H,
    48,58)(H2,59,60,61)(H2,62
    ,63,64)/t29-,30-,36-,37-/
    m0/s1;
    NIBTULRMWBVSTM-MEITYLAXSA-N    		 CC1=NNC(=C2C1CCCC(CC2)OC(=O)NCCNC(=O)CCN
    C(=O)C(C(C)(C)COP(=O)(O)O)O)c3ccc(cc3)CC
    (=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)
    O)O; CC1=NNC(=C2[C@H]1CCC[C@@H](CC2)OC(=
    O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)
    (O)O)O)c3ccc(cc3)CC(=O)NCCNC(=O)CCNC(=O)
    [C@@H](C(C)(C)COP(=O)(O)O)O; O=P(O)(O)OC
    C(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)Cc1ccc(
    cc1)C=1NN=C(C)C2CCCC(CCC2=1)OC(=O)NCCNC(
    =O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O; CC1=N
    NC(=C2CC[CH](CCC[CH]12)OC(=O)NCCNC(=O)CC
    NC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O)c3ccc(
    CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[
    P](O)(O)=O)cc3; CC1=NNC(=C2CC[C@H](CCC[C
    @@H]12)OC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(
    C)(C)CO[P](O)(O)=O)c3ccc(CC(=O)NCCNC(=O)
    CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)cc3    		 (7S,10aR)-1-methyl-4-{4-[(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,10,15-tetraoxo-2-oxa-7,11,14-triaza-1lambda~5~-phosphahexadecan-16-yl]phenyl}-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-7-yl [(5R)-1,1,5-trihydroxy-4,4-dimethyl-1,6,10-trioxo-2-oxa-7,11-diaza-1lambda~5~-phosphatridecan-13-yl]carbamate (non-preferred name)
    13115
    A1AN8    		 1 C13 H18 Cl2 N2 O2 InChI=1S/C13H18Cl2N2O2/c1
    4-12-2-1-11(5-13(12)15)19
    -8-10(18)7-17-4-3-9(16)6-
    17/h1-2,5,9-10,18H,3-4,6-
    8,16H2/t9-,10+/m1/s1;
    IIYBAUNDLOGDON-ZJUUUORDSA-N    		 N[CH]1CCN(C1)C[CH](O)COc2ccc(Cl)c(Cl)c2;
    c1cc(c(cc1OC[C@H](CN2CC[C@H](C2)N)O)Cl)
    Cl; c1cc(c(cc1OCC(CN2CCC(C2)N)O)Cl)Cl; N
    C1CCN(CC(O)COc2ccc(Cl)c(Cl)c2)C1; N[C@@H
    ]1CCN(C1)C[C@H](O)COc2ccc(Cl)c(Cl)c2    		 (2S)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dichlorophenoxy)propan-2-ol
    13116
    A1AN9
    CHEMBL5095256    		 1 C19 H19 Cl F2 N4 O3 S InChI=1S/C19H19ClF2N4O3S/
    c1-11-13(6-7-14-16(11)19(
    27)26(2)10-23-14)24-18-12
    (22)4-5-15(17(18)20)25-30
    (28,29)9-3-8-21/h4-7,10,2
    4-25H,3,8-9H2,1-2H3;
    VVLVISDSGRHLMB-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C=N2)C)Nc3c(ccc(c3Cl)N
    S(=O)(=O)CCCF)F; CN1C=Nc2ccc(Nc3c(F)ccc(
    N[S](=O)(=O)CCCF)c3Cl)c(C)c2C1=O; FCCCS(
    =O)(=O)Nc1ccc(F)c(Nc2ccc3N=CN(C)C(=O)c3c
    2C)c1Cl    		 N-{2-chloro-3-[(3,5-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoropropane-1-sulfonamide
    13117
    A1ANA    		 3 C9 H14 N4 O InChI=1S/C9H14N4O/c1-13-5
    -7(10)8(12-13)9(14)11-6-3
    -2-4-6/h5-6H,2-4,10H2,1H3
    ,(H,11,14);
    NILOPFIVQCAHIP-UHFFFAOYSA-N    		 Nc1cn(C)nc1C(=O)NC1CCC1; Cn1cc(c(n1)C(=O
    )NC2CCC2)N; Cn1cc(N)c(n1)C(=O)NC2CCC2    		 4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
    13118
    A1ANB    		 1 C11 H15 N O2 InChI=1S/C11H15NO2/c1-7-4
    -8(2)11(9(3)5-7)12-10(14)
    6-13/h4-5,13H,6H2,1-3H3,(
    H,12,14);
    XXCOYYOVKYXTIE-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)C)NC(=O)CO)C; Cc1cc(C)c(NC(
    =O)CO)c(C)c1; O=C(Nc1c(C)cc(C)cc1C)CO    		 2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
    13119
    A1ANC
    CHEMBL1896630    		 10 C11 H16 N2 O InChI=1S/C11H16N2O/c1-3-1
    3(4-2)11(14)9-5-7-10(12)8
    -6-9/h5-8H,3-4,12H2,1-2H3;
    RNVOPVJRSRXPSX-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1ccc(N)cc1; CCN(CC)C(=O)c1c
    cc(cc1)N; O=C(c1ccc(N)cc1)N(CC)CC    		 4-amino-N,N-diethylbenzamide
    13120
    A1AND    		 2 C11 H15 N O2 InChI=1S/C11H15NO2/c1-9-6
    -4-5-7-10(9)14-8-11(13)12
    (2)3/h4-7H,8H2,1-3H3;
    QTVILMLWBQTJNT-UHFFFAOYSA-N    		 Cc1ccccc1OCC(=O)N(C)C; CN(C)C(=O)COc1ccc
    cc1C    		 N,N-dimethyl-2-(2-methylphenoxy)acetamide
    13121
    A1ANE
    CHEMBL554820    		 1 C8 H6 N2 O2 InChI=1S/C8H6N2O2/c11-8-1
    0-9-7(12-8)6-4-2-1-3-5-6/
    h1-5H,(H,10,11);
    RFJQGIYJJLWZJP-UHFFFAOYSA-N    		 c1ccc(cc1)c2nnc(o2)O; Oc1nnc(o1)c1ccccc1
    ; Oc1oc(nn1)c2ccccc2    		 5-phenyl-1,3,4-oxadiazol-2-ol
    13122
    A1ANF    		 1 C12 H14 Cl N O InChI=1S/C12H14ClNO/c13-1
    1-6-2-1-5-10(11)12(15)9-1
    4-7-3-4-8-14/h1-2,5-6H,3-
    4,7-9H2;
    BDGKBEOKGJRBPL-UHFFFAOYSA-N    		 O=C(CN1CCCC1)c1ccccc1Cl; Clc1ccccc1C(=O)
    CN2CCCC2; c1ccc(c(c1)C(=O)CN2CCCC2)Cl    		 1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
    13123
    A1ANG    		 2 C12 H16 F N InChI=1S/C12H16FN/c13-12-
    5-3-10(4-6-12)8-11-2-1-7-
    14-9-11/h3-6,11,14H,1-2,7
    -9H2/t11-/m1/s1;
    WATWKPHWUDHKGA-LLVKDONJSA-N    		 Fc1ccc(C[C@@H]2CCCNC2)cc1; c1cc(ccc1C[C@
    @H]2CCCNC2)F; c1cc(ccc1CC2CCCNC2)F; Fc1c
    cc(C[CH]2CCCNC2)cc1; Fc1ccc(cc1)CC1CCCNC
    1    		 (3R)-3-[(4-fluorophenyl)methyl]piperidine
    13124
    A1ANH
    CHEMBL4566067    		 1 C4 H2 N2 O InChI=1S/C4H2N2O/c5-1-4-2
    -7-3-6-4/h2-3H;
    UEEBKQWDBWDPKD-UHFFFAOYSA-N    		 c1c(nco1)C#N; N#Cc1cocn1 1,3-oxazole-4-carbonitrile
    13125
    A1ANI
    CHEMBL5441650    		 2 C22 H25 N7 O2 S InChI=1S/C22H25N7O2S/c1-5
    -23-21(31)16-9-14-19(27-1
    6)24-10-25-20(14)29-18(11
    (2)3)13-6-7-15-17(8-13)32
    -22(28-15)26-12(4)30/h6-1
    1,18H,5H2,1-4H3,(H,23,31)
    (H,26,28,30)(H2,24,25,27,
    29)/t18-/m0/s1;
    AZJTVWHOYVAUON-SFHVURJKSA-N    		 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)
    sc(n4)NC(=O)C)C(C)C; CCNC(=O)c1[nH]c2ncn
    c(N[C@@H](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c
    2c1; CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2
    nc(NC(C)=O)sc2c1)C(C)C; CCNC(=O)c1cc2c([
    nH]1)ncnc2N[C@H](c3ccc4c(c3)sc(n4)NC(=O)
    C)C(C)C; CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)
    C)c3ccc4nc(NC(C)=O)sc4c3)c2c1    		 4-{[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    13126
    A1ANJ    		 1 C32 H38 N6 O3 S InChI=1S/C32H38N6O3S/c1-2
    1(2)30(26-10-9-24-8-5-15-
    42(40,41)29(24)17-26)36-3
    2-27-18-28(35-31(27)33-20
    -34-32)25-7-4-6-23(16-25)
    19-37-11-13-38(14-12-37)2
    2(3)39/h4,6-7,9-10,16-18,
    20-21,30H,5,8,11-15,19H2,
    1-3H3,(H2,33,34,35,36)/t3
    0-/m0/s1;
    BAKHFAHQAALXLH-PMERELPUSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)c5cccc(c5)CN6CCN(CC6)C(=O)C;
    CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cccc(CN4
    CCN(CC4)C(C)=O)c3)c5ccc6CCC[S](=O)(=O)c6
    c5; CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2
    )Nc3c4cc([nH]c4ncn3)c5cccc(c5)CN6CCN(CC6
    )C(=O)C; CC(=O)N1CCN(CC1)Cc1cccc(c1)c1cc
    2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)
    C(C)C; CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cc
    cc(CN4CCN(CC4)C(C)=O)c3)c5ccc6CCC[S](=O)
    (=O)c6c5    		 7-[(1S)-1-{[(6M)-6-{3-[(4-acetylpiperazin-1-yl)methyl]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13127
    A1ANK    		 1 C25 H25 N7 O2 S InChI=1S/C25H25N7O2S/c1-1
    5(2)23(18-6-5-16-4-3-9-35
    (33,34)21(16)10-18)30-25-
    19-12-20(29-24(19)26-13-2
    7-25)17-7-8-32-14-28-31-2
    2(32)11-17/h5-8,10-15,23H
    ,3-4,9H2,1-2H3,(H2,26,27,
    29,30)/t23-/m0/s1;
    AFWGYYUKTDLUFR-QHCPKHFHSA-N    		 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4
    c3)c5ccc6CCC[S](=O)(=O)c6c5; CC(C)C(c1cc
    c2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)
    c5ccn6cnnc6c5; CC(C)[C@@H](c1ccc2c(c1)S(
    =O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccn6cnn
    c6c5; CC(C)C(Nc1ncnc2[NH]c(cc21)c1cc2nnc
    n2cc1)c1ccc2CCCS(=O)(=O)c2c1; CC(C)[C@H]
    (Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4c3)c5ccc6
    CCC[S](=O)(=O)c6c5    		 7-[(1S)-2-methyl-1-({(6M)-6-[(4R)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13128
    A1ANL    		 1 C27 H31 N5 O5 S2 InChI=1S/C27H31N5O5S2/c1-
    17(2)25(20-6-5-19-4-3-13-
    38(34,35)24(19)14-20)32-2
    7-22-15-23(31-26(22)28-16
    -29-27)18-7-9-21(10-8-18)
    39(36,37)30-11-12-33/h5-1
    0,14-17,25,30,33H,3-4,11-
    13H2,1-2H3,(H2,28,29,31,3
    2)/t25-/m0/s1;
    VZJNPQLAERMJHF-VWLOTQADSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)c5ccc(cc5)S(=O)(=O)NCCO; CC(C
    )[CH](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=
    O)(=O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4; OCC
    NS(=O)(=O)c1ccc(cc1)c1cc2c([NH]1)ncnc2NC
    (c1ccc2CCCS(=O)(=O)c2c1)C(C)C; CC(C)[C@@
    H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]
    c4ncn3)c5ccc(cc5)S(=O)(=O)NCCO; CC(C)[C@
    H](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=O)(
    =O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4    		 4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-(2-hydroxyethyl)benzene-1-sulfonamide
    13129
    A1ANM    		 2 C62 H65 Cl2 F6 N11 O10 InChI=1S/C62H65Cl2F6N11O1
    0/c1-35-31-80(32-36(2)79(
    35)3)53-11-6-37(24-52(53)
    78-60(86)44-29-74-55(83)2
    6-46(44)62(68,69)70)43-22
    -39(5-9-48(43)65)59(85)73
    -13-15-89-17-19-91-21-20-
    90-18-16-88-14-12-72-56(8
    4)34-81-33-40(28-76-81)58
    -57(42-8-7-41(63)25-50(42
    )67)45(30-75-58)61(87)77-
    51(27-54(71)82)38-4-10-49
    (66)47(64)23-38/h4-11,22-
    26,28-30,33,35-36,51,75H,
    12-21,27,31-32,34H2,1-3H3
    ,(H2,71,82)(H,72,84)(H,73
    ,85)(H,74,83)(H,77,87)(H,
    78,86)/t35-,36+,51-/m0/s1;
    IEXYZXCDEBBCLL-YGQKNTHVSA-N    		 C[C@@H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)
    C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)N
    CCOCCOCCOCCOCCNC(=O)Cn5cc(cn5)c6c(c(c[nH
    ]6)C(=O)N[C@@H](CC(=O)N)c7ccc(c(c7)Cl)F)
    c8ccc(cc8F)Cl; FC(F)(F)C1=CC(=O)NC=C1C(=
    O)Nc1cc(ccc1N1CC(C)N(C)C(C)C1)c1cc(ccc1F
    )C(=O)NCCOCCOCCOCCOCCNC(=O)Cn1cc(cn1)c1[
    NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1
    c1ccc(Cl)cc1F; C[C@@H]1CN(C[C@H](C)N1C)c
    2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4c
    c(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn5cc(
    cn5)c6[nH]cc(C(=O)N[C@@H](CC(N)=O)c7ccc(
    F)c(Cl)c7)c6c8ccc(Cl)cc8F; CC1CN(CC(N1C)
    C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)
    c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn5
    cc(cn5)c6c(c(c[nH]6)C(=O)NC(CC(=O)N)c7cc
    c(c(c7)Cl)F)c8ccc(cc8F)Cl; C[CH]1CN(C[CH
    ](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F
    )(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(
    =O)Cn5cc(cn5)c6[nH]cc(C(=O)N[CH](CC(N)=O
    )c7ccc(F)c(Cl)c7)c6c8ccc(Cl)cc8F    		 N-{(1P)-5'-[(17-{(4P)-4-[(2P)-4-{[(1R)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-1H-pyrazol-1-yl}-16-oxo-3,6,9,12-tetraoxa-15-azaheptadecan-1-yl)carbamoyl]-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide;
    OICR-40407
    13130
    A1ANN    		 2 C65 H71 Cl2 F7 N8 O11 InChI=1S/C65H71Cl2F7N8O11
    /c1-39-37-82(38-40(2)81(3
    9)3)58-14-6-41(32-57(58)8
    0-63(86)46-10-8-45(68)34-
    50(46)65(72,73)74)48-30-4
    3(5-11-52(48)69)62(85)77-
    17-19-89-21-23-91-25-27-9
    3-29-28-92-26-24-90-22-20
    -88-18-16-76-60(84)15-13-
    55-61(47-9-7-44(66)33-54(
    47)71)49(36-78-55)64(87)7
    9-56(35-59(75)83)42-4-12-
    53(70)51(67)31-42/h4-15,3
    0-34,36,39-40,56,78H,16-2
    9,35,37-38H2,1-3H3,(H2,75
    ,83)(H,76,84)(H,77,85)(H,
    79,87)(H,80,86)/b15-13-/t
    39-,40+,56-/m1/s1;
    AZQCZOCUEHEYOE-MCMVASRSSA-N    		 CC1CN(CC(N1C)C)c2ccc(cc2NC(=O)c3ccc(cc3C
    (F)(F)F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOC
    COCCOCCNC(=O)C=Cc5c(c(c[nH]5)C(=O)NC(CC(
    =O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl; C[C@
    @H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)c3cc
    c(cc3C(F)(F)F)F)c4cc(ccc4F)C(=O)NCCOCCOC
    COCCOCCOCCOCCNC(=O)/C=C/c5c(c(c[nH]5)C(=
    O)N[C@@H](CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(
    cc7F)Cl; C[CH]1CN(C[CH](C)N1C)c2ccc(cc2N
    C(=O)c3ccc(F)cc3C(F)(F)F)c4cc(ccc4F)C(=O
    )NCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc5[nH]cc(
    C(=O)N[CH](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7c
    cc(Cl)cc7F; C[C@H]1CN(C[C@@H](C)N1C)c2cc
    c(cc2NC(=O)c3ccc(F)cc3C(F)(F)F)c4cc(ccc4
    F)C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c
    5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(C
    l)c6)c5c7ccc(Cl)cc7F; Fc1ccc(cc1Cl)C(CC(
    N)=O)NC(=O)c1c[NH]c(/C=C/C(=O)NCCOCCOCCO
    CCOCCOCCOCCNC(=O)c2cc(c(F)cc2)c2ccc(N3CC
    (C)N(C)C(C)C3)c(NC(=O)c3ccc(F)cc3C(F)(F)
    F)c2)c1c1ccc(Cl)cc1F    		 (4P)-N-[(1R)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(25E)-1-{(1P)-6-fluoro-3'-[4-fluoro-2-(trifluoromethyl)benzamido]-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-1,24-dioxo-5,8,11,14,17,20-hexaoxa-2,23-diazahexacos-25-en-26-yl]-1H-pyrrole-3-carboxamide;
    OICR-40792
    13131
    A1ANO    		 1 C20 H31 N3 O12 InChI=1S/C20H31N3O12/c1-5
    -6-33-19(32)23-12(17(28)2
    9)8-34-20(18(30)31)7-13(2
    7)15(22-11(4)26)16(35-20)
    14(9(2)24)21-10(3)25/h5,9
    ,12-16,24,27H,1,6-8H2,2-4
    H3,(H,21,25)(H,22,26)(H,2
    3,32)(H,28,29)(H,30,31)/t
    9-,12-,13-,14-,15-,16-,20
    -/m0/s1;
    ANLGCWFIOOJMRV-WVZJQCNQSA-N    		 C[C@H](O)[C@H](NC(C)=O)[C@@H]1O[C@](C[C@
    H](O)[C@@H]1NC(C)=O)(OC[C@H](NC(=O)OCC=C
    )C(O)=O)C(O)=O; CC(C(C1C(C(CC(O1)(C(=O)O
    )OCC(C(=O)O)NC(=O)OCC=C)O)NC(=O)C)NC(=O)
    C)O; C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[
    C@](O1)(C(=O)O)OC[C@@H](C(=O)O)NC(=O)OCC
    =C)O)NC(=O)C)NC(=O)C)O; CC(O)C(NC(C)=O)C
    1OC(OCC(NC(=O)OCC=C)C(=O)O)(CC(O)C1NC(C)
    =O)C(=O)O; C[CH](O)[CH](NC(C)=O)[CH]1O[C
    ](C[CH](O)[CH]1NC(C)=O)(OC[CH](NC(=O)OCC
    =C)C(O)=O)C(O)=O    		 (2S,4S,5S,6S)-5-acetamido-6-[(1S,2S)-1-acetamido-2-hydroxypropyl]-2-[(2S)-2-carboxy-2-({[(prop-2-en-1-yl)oxy]carbonyl}amino)ethoxy]-4-hydroxyoxane-2-carboxylic acid
    13132
    A1ANP    		 1 C18 H21 N5 O2 S InChI=1S/C18H21N5O2S/c1-1
    1(2)15(23-17-13-7-8-19-16
    (13)20-10-21-17)14-6-5-12
    -4-3-9-26(24,25)18(12)22-
    14/h5-8,10-11,15H,3-4,9H2
    ,1-2H3,(H2,19,20,21,23)/t
    15-/m1/s1;
    SFIVQLRPFXQAEA-OAHLLOKOSA-N    		 CC(C)[C@@H](c1ccc2c(n1)S(=O)(=O)CCC2)Nc3
    c4cc[nH]c4ncn3; CC(C)[CH](Nc1ncnc2[nH]cc
    c12)c3ccc4CCC[S](=O)(=O)c4n3; CC(C)C(Nc1
    ncnc2[NH]ccc21)c1ccc2CCCS(=O)(=O)c2n1; C
    C(C)C(c1ccc2c(n1)S(=O)(=O)CCC2)Nc3c4cc[n
    H]c4ncn3; CC(C)[C@H](Nc1ncnc2[nH]ccc12)c
    3ccc4CCC[S](=O)(=O)c4n3    		 7-{(1R)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-thiopyrano[2,3-b]pyridine-1,1(2H)-dione
    13133
    A1ANQ
    CHEMBL5441410    		 2 C23 H22 N8 O2 InChI=1S/C23H22N8O2/c1-12
    (2)21(13-4-5-19-17(6-13)2
    8-20(32)10-33-19)30-23-14
    -7-16(29-22(14)25-11-26-2
    3)15-9-27-31(3)18(15)8-24
    /h4-7,9,11-12,21H,10H2,1-
    3H3,(H,28,32)(H2,25,26,29
    ,30)/t21-/m0/s1;
    HIBYLZIZKUOGJT-NRFANRHFSA-N    		 CC(C)C(c1ccc2c(c1)NC(=O)CO2)Nc3c4cc([nH]
    c4ncn3)c5cnn(c5C#N)C; CC(C)[CH](Nc1ncnc2
    [nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc
    5c4; CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn
    (C)c3C#N)c4ccc5OCC(=O)Nc5c4; N#Cc1n(C)nc
    c1c1cc2c([NH]1)ncnc2NC(c1ccc2OCC(=O)Nc2c
    1)C(C)C; CC(C)[C@@H](c1ccc2c(c1)NC(=O)CO
    2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C    		 (4M)-1-methyl-4-(4-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile
    13134
    A1ANR    		 2 C24 H30 N6 O3 S InChI=1S/C24H30N6O3S/c1-1
    4(2)21(16-7-6-15-5-4-8-34
    (32,33)20(15)9-16)29-23-1
    8-10-19(28-22(18)25-13-26
    -23)24(31)27-17-11-30(3)1
    2-17/h6-7,9-10,13-14,17,2
    1H,4-5,8,11-12H2,1-3H3,(H
    ,27,31)(H2,25,26,28,29)/t
    21-/m0/s1;
    BDLKQPHDUZTNPZ-NRFANRHFSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)NC3CN
    (C)C3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[CH
    ](Nc1ncnc2[nH]c(cc12)C(=O)NC3CN(C)C3)c4c
    cc5CCC[S](=O)(=O)c5c4; CN1CC(C1)NC(=O)c1
    cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c
    1)C(C)C; CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2
    )Nc3c4cc([nH]c4ncn3)C(=O)NC5CN(C5)C; CC(
    C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c
    c([nH]c4ncn3)C(=O)NC5CN(C5)C    		 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-(1-methylazetidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    13135
    A1ANS    		 1 C20 H25 N5 O4 S2 InChI=1S/C20H25N5O4S2/c1-
    12(2)18(14-7-6-13-5-4-8-3
    0(26,27)16(13)9-14)25-20-
    15-10-17(31(28,29)21-3)24
    -19(15)22-11-23-20/h6-7,9
    -12,18,21H,4-5,8H2,1-3H3,
    (H2,22,23,24,25)/t18-/m1/
    s1;
    FHUIJWAQRCVMCJ-GOSISDBHSA-N    		 CN[S](=O)(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)
    c3ccc4CCC[S](=O)(=O)c4c3)c2c1; CC(C)[C@@
    H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]
    c4ncn3)S(=O)(=O)NC; CN[S](=O)(=O)c1[nH]c
    2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4
    c3)c2c1; CNS(=O)(=O)c1cc2c([NH]1)ncnc2NC
    (c1ccc2CCCS(=O)(=O)c2c1)C(C)C; CC(C)C(c1
    ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn
    3)S(=O)(=O)NC    		 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-sulfonamide
    13136
    A1ANT    		 4 C9 H15 N2 O14 P3 InChI=1S/C9H15N2O14P3/c1-
    4-2-11(9(14)10-7(4)13)8-6
    (12)5(3-22-8)23-27(18,19)
    25-28(20,21)24-26(15,16)1
    7/h2,5-6,8,12H,3H2,1H3,(H
    ,18,19)(H,20,21)(H,10,13,
    14)(H2,15,16,17)/t5-,6-,8
    -/m1/s1;
    JSABWHHNWKQTOZ-ATRFCDNQSA-N    		 CC1=CN([CH]2OC[CH](O[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[CH]2O)C(=O)NC1=O; CC1=CN(
    C(=O)NC1=O)C2C(C(CO2)OP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)O; CC1=CN(C(=O)NC1=O)[C@H]2[C@
    @H]([C@H](CO2)OP(=O)(O)OP(=O)(O)OP(=O)(O
    )O)O; CC1=CN([C@@H]2OC[C@@H](O[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)[C@H]2O)C(=O)NC1
    =O    		 [(3~{S},4~{R},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
    13137
    A1ANU    		 1 C29 H31 N5 O3 S InChI=1S/C29H31N5O3S/c1-1
    6(2)25(19-8-7-17-6-5-11-3
    8(36,37)24(17)13-19)34-27
    -20-14-23(32-26(20)30-15-
    31-27)18-9-10-22-21(12-18
    )29(3,4)28(35)33-22/h7-10
    ,12-16,25H,5-6,11H2,1-4H3
    ,(H,33,35)(H2,30,31,32,34
    )/t25-/m1/s1;
    AZBXATZFZIBFDC-RUZDIDTESA-N    		 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc4NC(=O
    )C(C)(C)c4c3)c5ccc6CCC[S](=O)(=O)c6c5; C
    C(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c
    4cc([nH]c4ncn3)c5ccc6c(c5)C(C(=O)N6)(C)C
    ; O=C1Nc2ccc(cc2C1(C)C)c1cc2c([NH]1)ncnc
    2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C; CC(C)[
    C@H](Nc1ncnc2[nH]c(cc12)c3ccc4NC(=O)C(C)
    (C)c4c3)c5ccc6CCC[S](=O)(=O)c6c5; CC(C)C
    (c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4
    ncn3)c5ccc6c(c5)C(C(=O)N6)(C)C    		 7-[(1R)-1-{[(6M)-6-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13138
    A1ANV    		 1 C20 H24 N4 O4 S2 InChI=1S/C20H24N4O4S2/c1-
    12(2)18(14-7-6-13-5-4-8-3
    0(27,28)16(13)9-14)24-20-
    15-10-17(29(3,25)26)23-19
    (15)21-11-22-20/h6-7,9-12
    ,18H,4-5,8H2,1-3H3,(H2,21
    ,22,23,24)/t18-/m1/s1;
    MVEPBFBWMFRKHV-GOSISDBHSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)S(=O)(=O)C; CC(C)[C@H](Nc1ncn
    c2[nH]c(cc12)[S](C)(=O)=O)c3ccc4CCC[S](=
    O)(=O)c4c3; CC(C)[C@@H](c1ccc2c(c1)S(=O)
    (=O)CCC2)Nc3c4cc([nH]c4ncn3)S(=O)(=O)C;
    CC(C)[CH](Nc1ncnc2[nH]c(cc12)[S](C)(=O)=
    O)c3ccc4CCC[S](=O)(=O)c4c3; CS(=O)(=O)c1
    cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c
    1)C(C)C    		 7-[(1R)-1-{[6-(methanesulfonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13139
    A1ANW    		 1 C23 H26 N4 O3 S InChI=1S/C23H26N4O3S/c1-1
    4(2)21(16-6-5-15-4-3-9-31
    (28,29)20(15)10-16)27-23-
    18-11-19(17-7-8-30-12-17)
    26-22(18)24-13-25-23/h5-7
    ,10-11,13-14,21H,3-4,8-9,
    12H2,1-2H3,(H2,24,25,26,2
    7)/t21-/m1/s1;
    QSFMFZUYFVRNFR-OAQYLSRUSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)C5=CCOC5; CC(C)[C@@H](c1ccc2c
    (c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=
    CCOC5; CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=C
    COC3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[C@H
    ](Nc1ncnc2[nH]c(cc12)C3=CCOC3)c4ccc5CCC[
    S](=O)(=O)c5c4; CC(C)C(Nc1ncnc2[NH]c(cc2
    1)C1=CCOC1)c1ccc2CCCS(=O)(=O)c2c1    		 7-[(1R)-1-{[(6M)-6-(2,5-dihydrofuran-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13140
    A1ANX    		 1 C22 H24 N6 O2 S InChI=1S/C22H24N6O2S/c1-1
    3(2)20(15-6-5-14-4-3-7-31
    (29,30)19(14)8-15)28-22-1
    7-9-18(16-10-25-26-11-16)
    27-21(17)23-12-24-22/h5-6
    ,8-13,20H,3-4,7H2,1-2H3,(
    H,25,26)(H2,23,24,27,28)/
    t20-/m1/s1;
    DUDLAUWJUXWZDU-HXUWFJFHSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3c[nH]nc3
    )c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[CH](Nc1
    ncnc2[nH]c(cc12)c3c[nH]nc3)c4ccc5CCC[S](
    =O)(=O)c5c4; CC(C)C(Nc1ncnc2[NH]c(cc21)c
    1c[NH]nc1)c1ccc2CCCS(=O)(=O)c2c1; CC(C)C
    (c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4
    ncn3)c5c[nH]nc5; CC(C)[C@@H](c1ccc2c(c1)
    S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5c[nH]
    nc5    		 7-[(1R)-2-methyl-1-{[(6M)-6-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13141
    A1ANY    		 1 C25 H27 N5 O3 S InChI=1S/C25H27N5O3S/c1-1
    5(2)23(17-7-6-16-5-4-10-3
    4(32,33)21(16)11-17)29-25
    -19-12-20(28-24(19)26-14-
    27-25)18-8-9-22(31)30(3)1
    3-18/h6-9,11-15,23H,4-5,1
    0H2,1-3H3,(H2,26,27,28,29
    )/t23-/m1/s1;
    MGJJHXRFQROKDH-HSZRJFAPSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)C5=CN(C(=O)C=C5)C; O=C1C=CC(=
    CN1C)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)
    (=O)c2c1)C(C)C; CC(C)[C@H](Nc1ncnc2[nH]c
    (cc12)C3=CN(C)C(=O)C=C3)c4ccc5CCC[S](=O)
    (=O)c5c4; CC(C)[C@@H](c1ccc2c(c1)S(=O)(=
    O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CN(C(=O)C=C
    5)C; CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=CN(
    C)C(=O)C=C3)c4ccc5CCC[S](=O)(=O)c5c4    		 7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13142
    A1ANZ    		 1 C28 H34 N6 O3 S InChI=1S/C28H34N6O3S/c1-1
    8(2)26(21-8-7-19-6-5-13-3
    8(35,36)24(19)14-21)33-28
    -22-16-23(32-27(22)30-17-
    31-28)20-9-10-29-25(15-20
    )37-12-11-34(3)4/h7-10,14
    -18,26H,5-6,11-13H2,1-4H3
    ,(H2,30,31,32,33)/t26-/m1
    /s1;
    VPBOWMQFQZZIDC-AREMUKBSSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)c5ccnc(c5)OCCN(C)C; CC(C)[CH]
    (Nc1ncnc2[nH]c(cc12)c3ccnc(OCCN(C)C)c3)c
    4ccc5CCC[S](=O)(=O)c5c4; CC(C)[C@@H](c1c
    cc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3
    )c5ccnc(c5)OCCN(C)C; CN(C)CCOc1nccc(c1)c
    1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2
    c1)C(C)C; CC(C)[C@H](Nc1ncnc2[nH]c(cc12)
    c3ccnc(OCCN(C)C)c3)c4ccc5CCC[S](=O)(=O)c
    5c4    		 7-[(1R)-1-{[(6M)-6-{2-[2-(dimethylamino)ethoxy]pyridin-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13143
    A1AO0    		 1 C23 H19 F N2 O4 InChI=1S/C23H19FN2O4/c1-3
    0-23(29)25-12-19-18-11-16
    (24)9-10-20(18)26(21(19)2
    2(27)28)13-15-7-4-6-14-5-
    2-3-8-17(14)15/h2-11H,12-
    13H2,1H3,(H,25,29)(H,27,2
    8);
    JOPBFPYCHOQJEN-UHFFFAOYSA-N    		 COC(=O)NCc1c2cc(F)ccc2n(Cc3cccc4ccccc34)
    c1C(O)=O; COC(=O)NCc1c2cc(ccc2n(c1C(=O)O
    )Cc3cccc4c3cccc4)F; O=C(OC)NCc1c2cc(F)cc
    c2n(Cc2cccc3ccccc32)c1C(=O)O    		 5-fluoro-3-{[(methoxycarbonyl)amino]methyl}-1-[(naphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid
    13144
    A1AO1    		 1 C34 H36 N2 O3 InChI=1S/C34H36N2O3/c1-20
    -12-15-24(16-13-20)34(6)3
    1(38)29(32(34)39)28(23-10
    -8-7-9-11-23)30-26(19-33(
    4,5)36-22(3)37)25-17-14-2
    1(2)18-27(25)35-30/h7-18,
    28,35,38H,19H2,1-6H3,(H,3
    6,37)/t28-,34-/m0/s1;
    BFHOZKVJAMJGSJ-GVYVVWIYSA-N    		 Cc1ccc(cc1)C1(C)C(O)=C(C1=O)C(c1ccccc1)c
    1[NH]c2cc(C)ccc2c1CC(C)(C)NC(C)=O; Cc1cc
    c(cc1)C2(C(=C(C2=O)C(c3ccccc3)c4c(c5ccc(
    cc5[nH]4)C)CC(C)(C)NC(=O)C)O)C; Cc1ccc(c
    c1)[C@]2(C(=C(C2=O)[C@@H](c3ccccc3)c4c(c
    5ccc(cc5[nH]4)C)CC(C)(C)NC(=O)C)O)C; CC(
    =O)NC(C)(C)Cc1c([nH]c2cc(C)ccc12)[CH](c3
    ccccc3)C4=C(O)[C](C)(C4=O)c5ccc(C)cc5; C
    C(=O)NC(C)(C)Cc1c([nH]c2cc(C)ccc12)[C@H]
    (c3ccccc3)C4=C(O)[C@@](C)(C4=O)c5ccc(C)c
    c5    		 N-(1-{2-[(S)-[(3S)-2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobut-1-en-1-yl](phenyl)methyl]-6-methyl-1H-indol-3-yl}-2-methylpropan-2-yl)acetamide
    13145
    A1AO2    		 1 C28 H22 O2 InChI=1S/C28H22O2/c1-28(2
    3-14-6-3-7-15-23)26(29)25
    (27(28)30)24(20-11-4-2-5-
    12-20)22-17-16-19-10-8-9-
    13-21(19)18-22/h2-18,24,2
    9H,1H3/t24-,28-/m0/s1;
    ZSFJEXURHKYMFX-CUBQBAPOSA-N    		 C[C@@]1(C(=C(C1=O)[C@@H](c2ccccc2)c3ccc4
    ccccc4c3)O)c5ccccc5; CC1(C(=C(C1=O)C(c2c
    cccc2)c3ccc4ccccc4c3)O)c5ccccc5; C[C]1(C
    (=C([CH](c2ccccc2)c3ccc4ccccc4c3)C1=O)O)
    c5ccccc5; C[C@@]1(C(=C([C@@H](c2ccccc2)c
    3ccc4ccccc4c3)C1=O)O)c5ccccc5; CC1(c2ccc
    cc2)C(O)=C(C1=O)C(c1cc2ccccc2cc1)c1ccccc
    1    		 (4S)-3-hydroxy-4-methyl-2-[(S)-(naphthalen-2-yl)(phenyl)methyl]-4-phenylcyclobut-2-en-1-one
    13146
    A1AO3    		 1 C28 H24 O2 S InChI=1S/C28H24O2S/c1-17-
    14-15-22-21(16-17)18(2)25
    (31-22)23(19-10-6-4-7-11-
    19)24-26(29)28(3,27(24)30
    )20-12-8-5-9-13-20/h4-16,
    23,29H,1-3H3/t23-,28+/m1/
    s1;
    IJNJEVPGHNANEV-LXFBAYGMSA-N    		 Cc1ccc2sc([C@H](c3ccccc3)C4=C(O)[C@@](C)
    (C4=O)c5ccccc5)c(C)c2c1; Cc1ccc2c(c1)c(c
    (s2)C(c3ccccc3)C4=C(C(C4=O)(C)c5ccccc5)O
    )C; Cc1ccc2sc([CH](c3ccccc3)C4=C(O)[C](C
    )(C4=O)c5ccccc5)c(C)c2c1; Cc1ccc2c(c1)c(
    c(s2)[C@H](c3ccccc3)C4=C([C@](C4=O)(C)c5
    ccccc5)O)C; OC1=C(C(=O)C1(C)c1ccccc1)C(c
    1sc2ccc(C)cc2c1C)c1ccccc1    		 (4S)-2-[(R)-(3,5-dimethyl-1-benzothiophen-2-yl)(phenyl)methyl]-3-hydroxy-4-methyl-4-phenylcyclobut-2-en-1-one
    13147
    A1AO4    		 1 C27 H22 F N O3 InChI=1S/C27H22FNO3/c1-16
    -20-15-19(28)12-13-21(20)
    29-25(16)23(18-10-6-3-7-1
    1-18)24-26(30)22(32-27(24
    )31)14-17-8-4-2-5-9-17/h2
    -13,15,22-23,29-30H,14H2,
    1H3/t22-,23-/m1/s1;
    QPBGSPJKZSCMQU-DHIUTWEWSA-N    		 Cc1c2cc(ccc2[nH]c1[C@H](c3ccccc3)C4=C([C
    @H](OC4=O)Cc5ccccc5)O)F; Fc1cc2c(C)c([NH
    ]c2cc1)C(C=1C(=O)OC(Cc2ccccc2)C=1O)c1ccc
    cc1; Cc1c([nH]c2ccc(F)cc12)[CH](c3ccccc3
    )C4=C(O)[CH](Cc5ccccc5)OC4=O; Cc1c2cc(cc
    c2[nH]c1C(c3ccccc3)C4=C(C(OC4=O)Cc5ccccc
    5)O)F; Cc1c([nH]c2ccc(F)cc12)[C@H](c3ccc
    cc3)C4=C(O)[C@@H](Cc5ccccc5)OC4=O    		 (5R)-5-benzyl-3-[(R)-(5-fluoro-3-methyl-1H-indol-2-yl)(phenyl)methyl]-4-hydroxyfuran-2(5H)-one
    13148
    A1AO5    		 1 C23 H21 N O3 InChI=1S/C23H21NO3/c1-27-
    14-13-24-21-12-5-4-11-19(
    21)20(22(24)23(25)26)15-1
    7-9-6-8-16-7-2-3-10-18(16
    )17/h2-12H,13-15H2,1H3,(H
    ,25,26);
    FPYWWHNXRUTZGQ-UHFFFAOYSA-N    		 O=C(O)c1c(Cc2cccc3ccccc32)c2ccccc2n1CCOC
    ; COCCn1c2ccccc2c(Cc3cccc4ccccc34)c1C(O)
    =O; COCCn1c2ccccc2c(c1C(=O)O)Cc3cccc4c3c
    ccc4    		 1-(2-methoxyethyl)-3-[(naphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid
    13149
    A1AO6    		 1 C24 H21 F N2 O4 InChI=1S/C24H21FN2O4/c1-2
    6(24(30)31-2)14-20-18-8-3
    -4-9-21(18)27(22(20)23(28
    )29)13-16-7-5-6-15-10-11-
    17(25)12-19(15)16/h3-12H,
    13-14H2,1-2H3,(H,28,29);
    YLUUQYXBGGRPTJ-UHFFFAOYSA-N    		 O=C(OC)N(C)Cc1c2ccccc2n(Cc2cccc3ccc(F)cc
    32)c1C(=O)O; CN(Cc1c2ccccc2n(c1C(=O)O)Cc
    3cccc4c3cc(cc4)F)C(=O)OC; COC(=O)N(C)Cc1
    c2ccccc2n(Cc3cccc4ccc(F)cc34)c1C(O)=O    		 1-[(7-fluoronaphthalen-1-yl)methyl]-3-{[(methoxycarbonyl)(methyl)amino]methyl}-1H-indole-2-carboxylic acid
    13150
    A1AO7    		 1 C22 H19 F N2 O4 S InChI=1S/C22H19FN2O4S/c1-
    30(28,29)24-12-19-18-11-1
    6(23)9-10-20(18)25(21(19)
    22(26)27)13-15-7-4-6-14-5
    -2-3-8-17(14)15/h2-11,24H
    ,12-13H2,1H3,(H,26,27);
    YAMSMRYSISDZSF-UHFFFAOYSA-N    		 CS(=O)(=O)NCc1c2cc(ccc2n(c1C(=O)O)Cc3ccc
    c4c3cccc4)F; C[S](=O)(=O)NCc1c2cc(F)ccc2
    n(Cc3cccc4ccccc34)c1C(O)=O; CS(=O)(=O)NC
    c1c2cc(F)ccc2n(Cc2cccc3ccccc32)c1C(=O)O    		 5-fluoro-3-[(methanesulfonamido)methyl]-1-[(naphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid
    13151
    A1AO8    		 1 C24 H21 F N2 O3 InChI=1S/C24H21FN2O3/c1-2
    6(2)22(28)13-20-19-12-17(
    25)10-11-21(19)27(23(20)2
    4(29)30)14-16-8-5-7-15-6-
    3-4-9-18(15)16/h3-12H,13-
    14H2,1-2H3,(H,29,30);
    SZZHBDYOLFEVKI-UHFFFAOYSA-N    		 CN(C)C(=O)Cc1c2cc(ccc2n(c1C(=O)O)Cc3cccc
    4c3cccc4)F; CN(C)C(=O)Cc1c2cc(F)ccc2n(Cc
    3cccc4ccccc34)c1C(O)=O; CN(C)C(=O)Cc1c2c
    c(F)ccc2n(Cc2cccc3ccccc32)c1C(=O)O    		 3-[2-(dimethylamino)-2-oxoethyl]-5-fluoro-1-[(naphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid
    13152
    A1AO9
    CHEMBL129901    		 1 C18 H16 F N O6 S3 InChI=1S/C18H16FNO6S3/c1-
    10-13-9-12(19)5-7-15(13)2
    7-18(10)29(24,25)20-14-6-
    4-11(17(21)26-2)8-16(14)2
    8(3,22)23/h4-9,20H,1-3H3;
    HQGLOZAWIWWMET-UHFFFAOYSA-N    		 COC(=O)c1ccc(N[S](=O)(=O)c2sc3ccc(F)cc3c
    2C)c(c1)[S](C)(=O)=O; O=C(OC)c1ccc(NS(=O
    )(=O)c2sc3ccc(F)cc3c2C)c(c1)S(C)(=O)=O;
    Cc1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3S(=O)(
    =O)C)C(=O)OC)F    		 methyl 4-(5-fluoro-3-methyl-1-benzothiophene-2-sulfonamido)-3-(methanesulfonyl)benzoate
    13153
    A1AOA    		 1 C24 H30 N4 O3 S InChI=1S/C24H30N4O3S/c1-1
    4(2)23(17-7-6-16-5-4-10-3
    2(30,31)21(16)11-17)27-24
    -22-19(25-13-26-24)12-18-
    8-9-20(22)28(18)15(3)29/h
    6-7,11,13-14,18,20,23H,4-
    5,8-10,12H2,1-3H3,(H,25,2
    6,27)/t18-,20+,23-/m0/s1;
    YQVZACVGLGJOQE-NOXFTYBFSA-N    		 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3
    c4c(ncn3)C[C@H]5CC[C@@H]4N5C(=O)C; CC(C)
    [C@H](Nc1ncnc2C[C@H]3CC[C@H](N3C(C)=O)c1
    2)c4ccc5CCC[S](=O)(=O)c5c4; CC(=O)N1C2CC
    C1Cc1ncnc(NC(c3ccc4CCCS(=O)(=O)c4c3)C(C)
    C)c21; CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)N
    c3c4c(ncn3)CC5CCC4N5C(=O)C; CC(C)[CH](Nc
    1ncnc2C[CH]3CC[CH](N3C(C)=O)c12)c4ccc5CC
    C[S](=O)(=O)c5c4    		 7-[(1S)-1-{[(5R,8S)-10-acetyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13154
    A1AOB
    CHEMBL5441962    		 1 C25 H32 N6 O3 S InChI=1S/C25H32N6O3S/c1-1
    5(2)22(17-7-6-16-5-4-10-3
    5(33,34)21(16)11-17)30-24
    -19-12-20(29-23(19)26-14-
    27-24)25(32)28-18-8-9-31(
    3)13-18/h6-7,11-12,14-15,
    18,22H,4-5,8-10,13H2,1-3H
    3,(H,28,32)(H2,26,27,29,3
    0)/t18-,22-/m1/s1;
    QEVYAPKJBMOYGR-XMSQKQJNSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)N[C@@
    H]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4; CC
    (C)[CH](Nc1ncnc2[nH]c(cc12)C(=O)N[CH]3CC
    N(C)C3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)C(
    c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4n
    cn3)C(=O)NC5CCN(C5)C; CN1CCC(C1)NC(=O)c1
    cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c
    1)C(C)C; CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O
    )CCC2)Nc3c4cc([nH]c4ncn3)C(=O)N[C@@H]5CC
    N(C5)C    		 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-[(3R)-1-methylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    13155
    A1AOC
    CHEMBL5441412    		 1 C23 H26 N6 O2 S InChI=1S/C23H26N6O2S/c1-1
    4(2)21(16-7-6-15-5-4-8-32
    (30,31)20(15)9-16)28-23-1
    8-10-19(17-11-26-29(3)12-
    17)27-22(18)24-13-25-23/h
    6-7,9-14,21H,4-5,8H2,1-3H
    3,(H2,24,25,27,28)/t21-/m
    0/s1;
    VEHUOEZZWMFMSY-NRFANRHFSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3
    )c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[C@@H](c
    1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4nc
    n3)c5cnn(c5)C; CC(C)[CH](Nc1ncnc2[nH]c(c
    c12)c3cnn(C)c3)c4ccc5CCC[S](=O)(=O)c5c4;
    Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CC
    CS(=O)(=O)c2c1)C(C)C; CC(C)C(c1ccc2c(c1)
    S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c
    5)C    		 7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    13156
    A1AOD    		 4 C55 H80 F N9 O8 InChI=1S/C55H80FN9O8/c1-1
    3-64-44-19-18-37-30-40(44
    )41(48(64)39-16-14-24-57-
    46(39)36(4)71-12)32-53(5,
    6)34-73-51(69)42-17-15-25
    -65(59-42)50(68)43(31-38-
    33-63(37)28-29-72-38)58-4
    9(67)47(35(2)3)61(11)52(7
    0)55(56)22-26-62(27-23-55
    )45(66)20-21-54(7,8)60(9)
    10/h14,16,18-21,24,30,35-
    36,38,42-43,47,59H,13,15,
    17,22-23,25-29,31-34H2,1-
    12H3,(H,58,67);
    FMVRFNQWQULZJI-UHFFFAOYSA-N    		 CCn1c2ccc3cc2c(c1c4cccnc4C(C)OC)CC(COC(=
    O)C5CCCN(N5)C(=O)C(CC6CN3CCO6)NC(=O)C(C(
    C)C)N(C)C(=O)C7(CCN(CC7)C(=O)C=CC(C)(C)N
    (C)C)F)(C)C; CCn1c2ccc3cc2c(c1c4cccnc4[C
    @H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[
    C@H](C[C@H]6CN3CCO6)NC(=O)[C@H](C(C)C)N(
    C)C(=O)C7(CCN(CC7)C(=O)/C=C/C(C)(C)N(C)C
    )F)(C)C; CN(C)C(C)(C)/C=C/C(=O)N1CCC(F)(
    CC1)C(=O)N(C)C(C(C)C)C(=O)NC1CC2CN(CCO2)
    c2cc3c(CC(C)(C)COC(=O)C4CCCN(N4)C1=O)c(c
    1cccnc1C(C)OC)n(CC)c3cc2; CCn1c2ccc3cc2c
    (CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH]
    (C[CH]5C[N]3CCO5)NC(=O)[CH](C(C)C)N(C)C(
    =O)[C]6(F)CCN(CC6)C(=O)C=CC(C)(C)N(C)C)c
    1c7cccnc7[CH](C)OC; CCn1c2ccc3cc2c(CC(C)
    (C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](
    C[C@H]5C[N@@]3CCO5)NC(=O)[C@H](C(C)C)N(C
    )C(=O)[C@]6(F)CCN(CC6)C(=O)\C=C\C(C)(C)N
    (C)C)c1c7cccnc7[C@H](C)OC    		 1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2R)-1-{[(2S,6S,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-4-fluoro-N-methylpiperidine-4-carboxamide (non-preferred name)
    13157
    A1AOE    		 1 C15 H21 F3 N2 O2 InChI=1S/C15H21F3N2O2/c16
    -15(17,18)11-2-1-3-14(8-1
    1)22-10-13(21)9-20-6-4-12
    (19)5-7-20/h1-3,8,12-13,2
    1H,4-7,9-10,19H2/t13-/m1/
    s1;
    ADGXNJWEGDDFPZ-CYBMUJFWSA-N    		 c1cc(cc(c1)OCC(CN2CCC(CC2)N)O)C(F)(F)F;
    c1cc(cc(c1)OC[C@@H](CN2CCC(CC2)N)O)C(F)(
    F)F; NC1CCN(CC1)C[C@@H](O)COc2cccc(c2)C(
    F)(F)F; OC(CN1CCC(N)CC1)COc1cc(ccc1)C(F)
    (F)F; NC1CCN(CC1)C[CH](O)COc2cccc(c2)C(F
    )(F)F    		 (2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
    13158
    A1AOF    		 1 C14 H18 Cl2 N2 O2 InChI=1S/C14H18Cl2N2O2/c1
    5-8-1-9(16)3-11(2-8)20-7-
    10(19)4-18-14-12-5-17-6-1
    3(12)14/h1-3,10,12-14,17-
    19H,4-7H2/t10-,12-,13-/m0
    /s1;
    FIVMCSMGUNMJBM-DRZSPHRISA-N    		 c1c(cc(cc1Cl)Cl)OCC(CNC2C3C2CNC3)O; O[CH
    ](CNC1[CH]2CNC[CH]12)COc3cc(Cl)cc(Cl)c3;
    O[C@@H](CNC1[C@H]2CNC[C@H]12)COc3cc(Cl)
    cc(Cl)c3; c1c(cc(cc1Cl)Cl)OC[C@H](CNC2[C
    @@H]3[C@@H]2CNC3)O; Clc1cc(cc(Cl)c1)OCC(
    O)CNC1C2CNCC21    		 (2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol
    13159
    A1AOG    		 4 C45 H58 N6 O6 InChI=1S/C45H58N6O6/c1-10
    -50-38-19-18-32-24-34(38)
    35(41(50)33-16-12-20-46-3
    9(33)28(4)56-9)25-45(6,7)
    26-57-44(55)36-17-13-21-5
    1(48-36)43(54)37(23-30-14
    -11-15-31(32)22-30)47-42(
    53)40(27(2)3)49(8)29(5)52
    /h11-12,14-16,18-20,22,24
    ,27-28,36-37,40,48H,10,13
    ,17,21,23,25-26H2,1-9H3,(
    H,47,53)/t28-,36?,37?,40?
    /m1/s1;
    BXVRDWXKSQDUAB-JWWRFLCJSA-N    		 CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(
    COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6cccc
    3c6)NC(=O)[C@H](C(C)C)N(C)C(=O)C)(C)C; C
    Cn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[
    N@](N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H]
    (C(C)C)N(C)C(C)=O)c1c6cccnc6[C@H](C)OC;
    CC(=O)N(C)C(C(C)C)C(=O)NC1Cc2cccc(c2)c2c
    cc3c(c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)
    c(n3CC)c1cccnc1C(C)OC; CCn1c2ccc3cc2c(CC
    (C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc
    5cccc3c5)NC(=O)[CH](C(C)C)N(C)C(C)=O)c1c
    6cccnc6[CH](C)OC; CCn1c2ccc-3cc2c(c1c4cc
    cnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc
    6cccc3c6)NC(=O)C(C(C)C)N(C)C(=O)C)(C)C    		 (2R)-N-[(1P,8S,10S,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name)
    13160
    A1AOH    		 4 C42 H55 N7 O6 S InChI=1S/C42H55N7O6S/c1-1
    0-48-34-16-15-27-19-29(34
    )30(38(48)28-13-11-17-43-
    36(28)25(4)54-9)21-42(6,7
    )23-55-41(53)31-14-12-18-
    49(46-31)40(52)32(20-35-4
    4-33(27)22-56-35)45-39(51
    )37(24(2)3)47(8)26(5)50/h
    11,13,15-17,19,22,24-25,3
    1-32,37,46H,10,12,14,18,2
    0-21,23H2,1-9H3,(H,45,51)
    /t25-,31+,32-,37?/m0/s1;
    VYOHGUPLOVGJNF-GVIHERBISA-N    		 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC
    [N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H]
    (C(C)C)N(C)C(C)=O)c1c6cccnc6[C@H](C)OC;
    CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(
    =O)C5CCCN(N5)C(=O)C(Cc6nc3cs6)NC(=O)C(C(
    C)C)N(C)C(=O)C)(C)C; CCn1c2ccc-3cc2c(c1c
    4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(
    N5)C(=O)[C@H](Cc6nc3cs6)NC(=O)[C@H](C(C)
    C)N(C)C(=O)C)(C)C; CCn1c2ccc3cc2c(CC(C)(
    C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc
    3n5)NC(=O)[CH](C(C)C)N(C)C(C)=O)c1c6cccn
    c6[CH](C)OC; CC(=O)N(C)C(C(C)C)C(=O)NC1C
    c2nc(cs2)c2ccc3n(CC)c(c4cccnc4C(C)OC)c(C
    C(C)(C)COC(=O)C4CCCN(N4)C1=O)c3c2    		 (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name)
    13161
    A1AOI    		 4 C45 H60 N8 O7 S InChI=1S/C45H60N8O7S/c1-1
    0-52-36-16-15-28-19-31(36
    )32(40(52)30-13-11-17-46-
    38(30)27(4)58-8)21-45(5,6
    )25-60-43(56)33-14-12-18-
    53(49-33)42(55)34(20-37-4
    7-35(28)24-61-37)48-41(54
    )39(26(2)3)50(7)44(57)51-
    22-29(23-51)59-9/h11,13,1
    5-17,19,24,26-27,29,33-34
    ,39,49H,10,12,14,18,20-23
    ,25H2,1-9H3,(H,48,54)/t27
    -,33-,34-,39+/m0/s1;
    PLMFWNXCVDDSEL-CISJXNCRSA-N    		 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N
    ](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH](C(C)
    C)N(C)C(=O)N6C[CH](C6)OC)c1c7cccnc7[CH](
    C)OC; CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@
    H]4CCC[N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O
    )[C@H](C(C)C)N(C)C(=O)N6C[C@@H](C6)OC)c1
    c7cccnc7[C@H](C)OC; CCn1c2ccc-3cc2c(c1c4
    cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(
    Cc6nc3cs6)NC(=O)C(C(C)C)N(C)C(=O)N7CC(C7
    )OC)(C)C; CCn1c2ccc-3cc2c(c1c4cccnc4[C@H
    ](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@
    H](Cc6nc3cs6)NC(=O)[C@H](C(C)C)N(C)C(=O)
    N7CC(C7)OC)(C)C; COC1CN(C1)C(=O)N(C)C(C(
    C)C)C(=O)NC1Cc2nc(cs2)c2ccc3n(CC)c(c4ccc
    nc4C(C)OC)c(CC(C)(C)COC(=O)C4CCCN(N4)C1=
    O)c3c2    		 N-[(2R)-1-{[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]amino}-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (non-preferred name)
    13162
    A1AOJ    		 4 C39 H48 N6 O5 S InChI=1S/C39H48N6O5S/c1-7
    -44-32-13-12-24-17-27(32)
    28(35(44)25-10-8-14-40-34
    (25)23(3)49-6)19-39(4,5)2
    1-50-38(48)29-11-9-15-45(
    43-29)37(47)30(18-33-41-3
    1(24)20-51-33)42-36(46)26
    -16-22(26)2/h8,10,12-14,1
    7,20,22-23,26,29-30,43H,7
    ,9,11,15-16,18-19,21H2,1-
    6H3,(H,42,46);
    NDAVMCQQLNBUMQ-UHFFFAOYSA-N    		 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N
    ](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH]6C[CH
    ]6C)c1c7cccnc7[CH](C)OC; CCn1c2ccc-3cc2c
    (c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(
    =O)C(Cc6nc3cs6)NC(=O)C7CC7C)(C)C; CCn1c2
    ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N
    4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H]6C[C@@
    H]6C)c1c7cccnc7[C@H](C)OC; CCn1c2ccc-3cc
    2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]
    5CCCN(N5)C(=O)[C@H](Cc6nc3cs6)NC(=O)[C@H
    ]7C[C@@H]7C)(C)C; CC(OC)c1ncccc1c1n(CC)c
    2ccc3cc2c1CC(C)(C)COC(=O)C1CCCN(N1)C(=O)
    C(Cc1nc3cs1)NC(=O)C1CC1C    		 (1S,2R)-N-[(1P,7S,9S,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name)
    13163
    A1AOK    		 4 C52 H68 N6 O8 InChI=1S/C52H68N6O8/c1-9-
    45(60)56-22-19-36(30-56)4
    9(62)55(7)46(32(3)4)48(61
    )53-43-26-33-24-37(27-38(
    59)25-33)35-17-18-44-40(2
    8-35)41(47(57(44)10-2)39-
    15-12-11-14-34(39)20-23-6
    5-8)29-52(5,6)31-66-51(64
    )42-16-13-21-58(54-42)50(
    43)63/h11-12,14-15,17-18,
    24-25,27-28,32,36,42-43,4
    6,54,59H,9-10,13,16,19-23
    ,26,29-31H2,1-8H3,(H,53,6
    1);
    WSKJWPKYVOMLEY-UHFFFAOYSA-N    		 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N
    ](N4)C(=O)[CH](Cc5cc(O)cc3c5)NC(=O)[CH](
    C(C)C)N(C)C(=O)[CH]6CCN(C6)C(=O)CC)c1c7c
    cccc7CCOC; CCC(=O)N1CC[C@@H](C1)C(=O)N(C
    )[C@@H](C(C)C)C(=O)N[C@H]2Cc3cc(cc(c3)O)
    -c4ccc5c(c4)c(c(n5CC)c6ccccc6CCOC)CC(COC
    (=O)[C@@H]7CCCN(C2=O)N7)(C)C; CCC(=O)N1C
    CC(C1)C(=O)N(C)C(C(C)C)C(=O)NC1Cc2cc(cc(
    O)c2)c2ccc3c(c2)c(CC(C)(C)COC(=O)C2CCCN(
    N2)C1=O)c(n3CC)c1ccccc1CCOC; CCC(=O)N1CC
    C(C1)C(=O)N(C)C(C(C)C)C(=O)NC2Cc3cc(cc(c
    3)O)-c4ccc5c(c4)c(c(n5CC)c6ccccc6CCOC)CC
    (COC(=O)C7CCCN(C2=O)N7)(C)C; CCn1c2ccc3c
    c2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=
    O)[C@H](Cc5cc(O)cc3c5)NC(=O)[C@H](C(C)C)
    N(C)C(=O)[C@H]6CCN(C6)C(=O)CC)c1c7ccccc7
    CCOC    		 (3R)-N-[(2S)-1-{[(1M,8R,10S,14S,21M)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name)
    13164
    A1AOL    		 4 C51 H67 N7 O8 InChI=1S/C51H67N7O8/c1-10
    -43(60)56-21-18-34(28-56)
    48(62)55(8)45(30(3)4)47(6
    1)53-41-24-32-22-35(25-36
    (59)23-32)33-16-17-42-38(
    26-33)39(46(57(42)11-2)37
    -14-12-19-52-44(37)31(5)6
    5-9)27-51(6,7)29-66-50(64
    )40-15-13-20-58(54-40)49(
    41)63/h12,14,16-17,19,22-
    23,25-26,30-31,34,40-41,4
    5,54,59H,10-11,13,15,18,2
    0-21,24,27-29H2,1-9H3,(H,
    53,61);
    IOEUVNYCYLOKMG-UHFFFAOYSA-N    		 CCC(=O)N1CCC(C1)C(=O)N(C)C(C(C)C)C(=O)NC
    2Cc3cc(cc(c3)O)-c4ccc5c(c4)c(c(n5CC)c6cc
    cnc6C(C)OC)CC(COC(=O)C7CCCN(C2=O)N7)(C)C
    ; CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC
    [N](N4)C(=O)[CH](Cc5cc(O)cc3c5)NC(=O)[CH
    ](C(C)C)N(C)C(=O)[CH]6CCN(C6)C(=O)CC)c1c
    7cccnc7[CH](C)OC; CCC(=O)N1CCC(C1)C(=O)N
    (C)C(C(C)C)C(=O)NC1Cc2cc(cc(O)c2)c2ccc3c
    (c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3
    CC)c1cccnc1C(C)OC; CCC(=O)N1CC[C@@H](C1)
    C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H]2Cc3cc(
    cc(c3)O)-c4ccc5c(c4)c(c(n5CC)c6cccnc6[C@
    H](C)OC)CC(COC(=O)[C@@H]7CCCN(C2=O)N7)(C
    )C; CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]
    4CCC[N@@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)NC
    (=O)[C@H](C(C)C)N(C)C(=O)[C@H]6CCN(C6)C(
    =O)CC)c1c7cccnc7[C@H](C)OC    		 (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name)
    13165
    A1AOM    		 2 C40 H49 N7 O7 InChI=1S/C40H49N7O7/c1-23
    (2)35(44(6)37(51)29-19-45
    (20-29)24(3)48)36(50)42-3
    3-14-25-12-27(15-30(49)13
    -25)26-9-10-31-28(17-41)1
    8-46(34(31)16-26)21-40(4,
    5)22-54-39(53)32-8-7-11-4
    7(43-32)38(33)52/h9-10,12
    -13,15-16,18,23,29,32-33,
    35,43,49H,7-8,11,14,19-22
    H2,1-6H3,(H,42,50)/t32-,3
    3-,35-/m0/s1;
    LNRTUKFXJCYMFI-BVPJJHLOSA-N    		 CC(=O)N1CC(C1)C(=O)N(C)C(C(C)C)C(=O)NC1C
    c2cc(cc(O)c2)c2ccc3c(c2)n(cc3C#N)CC(C)(C
    )COC(=O)C2CCCN(N2)C1=O; CC(C)[C@H](N(C)C
    (=O)C1CN(C1)C(C)=O)C(=O)N[C@H]2Cc3cc(O)c
    c(c3)c4ccc5c(cn(CC(C)(C)COC(=O)[C@@H]6CC
    C[N@@](N6)C2=O)c5c4)C#N; CC(C)[CH](N(C)C
    (=O)C1CN(C1)C(C)=O)C(=O)N[CH]2Cc3cc(O)cc
    (c3)c4ccc5c(cn(CC(C)(C)COC(=O)[CH]6CCC[N
    ](N6)C2=O)c5c4)C#N; CC(C)C(C(=O)NC1Cc2cc
    (cc(c2)O)-c3ccc4c(c3)n(cc4C#N)CC(COC(=O)
    C5CCCN(C1=O)N5)(C)C)N(C)C(=O)C6CN(C6)C(=
    O)C; CC(C)[C@@H](C(=O)N[C@H]1Cc2cc(cc(c2
    )O)-c3ccc4c(c3)n(cc4C#N)CC(COC(=O)[C@@H]
    5CCCN(C1=O)N5)(C)C)N(C)C(=O)C6CN(C6)C(=O
    )C    		 1-acetyl-N-[(2S)-1-{[(1M,8S,10R,14S,20S)-22-cyano-4-hydroxy-18,18-dimethyl-9,15-dioxo-16-oxa-10,20,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,21,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylazetidine-3-carboxamide (non-preferred name)
    13166
    A1AON    		 1 C19 H21 Cl2 F3 N4 O2 InChI=1S/C19H21Cl2F3N4O2/
    c20-15-2-1-14(9-16(15)21)
    30-11-13(29)10-28-7-4-12(
    5-8-28)26-18-25-6-3-17(27
    -18)19(22,23)24/h1-3,6,9,
    12-13,29H,4-5,7-8,10-11H2
    ,(H,25,26,27)/t13-/m0/s1;
    DEXPLCIUOWIUDC-ZDUSSCGKSA-N    		 O[CH](COc1ccc(Cl)c(Cl)c1)CN2CCC(CC2)Nc3n
    ccc(n3)C(F)(F)F; OC(CN1CCC(CC1)Nc1nc(ccn
    1)C(F)(F)F)COc1ccc(Cl)c(Cl)c1; c1cc(c(cc
    1OC[C@H](CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F)
    O)Cl)Cl; O[C@H](COc1ccc(Cl)c(Cl)c1)CN2CC
    C(CC2)Nc3nccc(n3)C(F)(F)F; c1cc(c(cc1OCC
    (CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F)O)Cl)Cl    		 (2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol
    13167
    A1AOO    		 1 C21 H17 N O2 InChI=1S/C21H17NO2/c1-14-
    6-4-8-15-9-5-10-17(20(14)
    15)13-22-18-11-3-2-7-16(1
    8)12-19(22)21(23)24/h2-12
    H,13H2,1H3,(H,23,24);
    CADUYJSOORIVGY-UHFFFAOYSA-N    		 O=C(O)c1cc2ccccc2n1Cc1cccc2cccc(C)c21; C
    c1cccc2c1c(ccc2)Cn3c4ccccc4cc3C(=O)O; Cc
    1cccc2cccc(Cn3c(cc4ccccc34)C(O)=O)c12    		 1-[(8-methylnaphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid
    13168
    A1AOP    		 1 C21 H17 F N2 O4 S3 InChI=1S/C21H17FN2O4S3/c1
    -13-17-12-16(22)4-6-19(17
    )29-21(13)31(27,28)24-18-
    5-3-15(11-20(18)30(2,25)2
    6)14-7-9-23-10-8-14/h3-12
    ,24H,1-2H3;
    XLVCHEKKOPQXJW-UHFFFAOYSA-N    		 Cc1c2cc(F)ccc2sc1[S](=O)(=O)Nc3ccc(cc3[S
    ](C)(=O)=O)c4ccncc4; CS(=O)(=O)c1cc(ccc1
    NS(=O)(=O)c1sc2ccc(F)cc2c1C)c1ccncc1; Cc
    1c2cc(ccc2sc1S(=O)(=O)Nc3ccc(cc3S(=O)(=O
    )C)c4ccncc4)F    		 5-fluoro-N-[2-(methanesulfonyl)-4-(pyridin-4-yl)phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
    13169
    A1AOQ    		 1 C22 H19 F N2 O3 S InChI=1S/C22H19FN2O3S/c1-
    24(2)20(26)10-17-15-5-3-4
    -6-18(15)25(21(17)22(27)2
    8)11-13-12-29-19-8-7-14(2
    3)9-16(13)19/h3-9,12H,10-
    11H2,1-2H3,(H,27,28);
    VDHHSOSUYGDVJL-UHFFFAOYSA-N    		 CN(C)C(=O)Cc1c2ccccc2n(Cc3csc4ccc(F)cc34
    )c1C(O)=O; CN(C)C(=O)Cc1c2ccccc2n(c1C(=O
    )O)Cc3csc4c3cc(cc4)F; CN(C)C(=O)Cc1c2ccc
    cc2n(Cc2csc3ccc(F)cc32)c1C(=O)O    		 3-[2-(dimethylamino)-2-oxoethyl]-1-[(5-fluoro-1-benzothiophen-3-yl)methyl]-1H-indole-2-carboxylic acid
    13170
    A1AOS    		 2 C30 H27 F N2 O4 InChI=1S/C30H27FN2O4/c1-1
    8(34)32-16-15-23-22-14-13
    -21(31)17-24(22)33-27(23)
    25(19-9-5-3-6-10-19)26-28
    (35)30(2,37-29(26)36)20-1
    1-7-4-8-12-20/h3-14,17,25
    ,33,35H,15-16H2,1-2H3,(H,
    32,34)/t25-,30-/m1/s1;
    VLNFEBFEDUBDFH-FYBSXPHGSA-N    		 CC(=O)NCCc1c([nH]c2cc(F)ccc12)[CH](c3ccc
    cc3)C4=C(O)[C](C)(OC4=O)c5ccccc5; CC1(OC
    (=O)C(=C1O)C(c1ccccc1)c1[NH]c2cc(F)ccc2c
    1CCNC(C)=O)c1ccccc1; CC(=O)NCCc1c([nH]c2
    cc(F)ccc12)[C@H](c3ccccc3)C4=C(O)[C@](C)
    (OC4=O)c5ccccc5; CC(=O)NCCc1c2ccc(cc2[nH
    ]c1C(c3ccccc3)C4=C(C(OC4=O)(C)c5ccccc5)O
    )F; CC(=O)NCCc1c2ccc(cc2[nH]c1[C@H](c3cc
    ccc3)C4=C([C@@](OC4=O)(C)c5ccccc5)O)F    		 N-(2-{6-fluoro-2-[(R)-[(5R)-4-hydroxy-5-methyl-2-oxo-5-phenyl-2,5-dihydrofuran-3-yl](phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide
    13171
    A1AOT    		 1 C25 H23 F N2 O4 InChI=1S/C25H23FN2O4/c1-3
    -32-25(31)27(2)15-21-20-1
    3-18(26)11-12-22(20)28(23
    (21)24(29)30)14-17-9-6-8-
    16-7-4-5-10-19(16)17/h4-1
    3H,3,14-15H2,1-2H3,(H,29,
    30);
    XWRQNSCQHBELPO-UHFFFAOYSA-N    		 CCOC(=O)N(C)Cc1c2cc(ccc2n(c1C(=O)O)Cc3cc
    cc4c3cccc4)F; O=C(OCC)N(C)Cc1c2cc(F)ccc2
    n(Cc2cccc3ccccc32)c1C(=O)O; CCOC(=O)N(C)
    Cc1c2cc(F)ccc2n(Cc3cccc4ccccc34)c1C(O)=O    		 3-{[(ethoxycarbonyl)(methyl)amino]methyl}-5-fluoro-1-[(naphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid
    13172
    A1AOU    		 1 C20 H14 F N O2 InChI=1S/C20H14FNO2/c21-1
    6-9-8-13-5-3-6-15(17(13)1
    1-16)12-22-18-7-2-1-4-14(
    18)10-19(22)20(23)24/h1-1
    1H,12H2,(H,23,24);
    VTJLBBRPEKZJJR-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(n2Cc3cccc4c3cc(cc4)F)C(=O)
    O; OC(=O)c1cc2ccccc2n1Cc3cccc4ccc(F)cc34
    ; O=C(O)c1cc2ccccc2n1Cc1cccc2ccc(F)cc21    		 1-[(7-fluoronaphthalen-1-yl)methyl]-1H-indole-2-carboxylic acid
    13173
    A1AOV    		 4 C56 H76 N8 O7 InChI=1S/C56H76N8O7/c1-13
    -63-46-22-21-39-31-42(46)
    43(50(63)41-19-15-26-57-4
    8(41)36(4)70-12)32-55(5,6
    )34-71-54(69)44-20-16-27-
    64(59-44)53(68)45(30-37-1
    7-14-18-38(39)29-37)58-51
    (66)49(35(2)3)61(11)52(67
    )40-24-28-62(33-40)47(65)
    23-25-56(7,8)60(9)10/h14-
    15,17-19,21-23,25-26,29,3
    1,35-36,40,44-45,49,59H,1
    3,16,20,24,27-28,30,32-34
    H2,1-12H3,(H,58,66)/b25-2
    3-/t36-,40+,44+,45+,49+/m
    1/s1;
    GFUZALMMZKAFJA-ZTMQNTRCSA-N    		 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC
    [N@@](N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@
    H](C(C)C)N(C)C(=O)[C@H]6CCN(C6)C(=O)\C=C
    \C(C)(C)N(C)C)c1c7cccnc7[C@H](C)OC; CCn1
    c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(
    =O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6cccc3c6)
    NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]7CCN(C7)
    C(=O)/C=C/C(C)(C)N(C)C)(C)C; CCn1c2ccc3c
    c2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[
    CH](Cc5cccc3c5)NC(=O)[CH](C(C)C)N(C)C(=O
    )[CH]6CCN(C6)C(=O)C=CC(C)(C)N(C)C)c1c7cc
    cnc7[CH](C)OC; CCn1c2ccc-3cc2c(c1c4cccnc
    4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6cc
    cc3c6)NC(=O)C(C(C)C)N(C)C(=O)C7CCN(C7)C(
    =O)C=CC(C)(C)N(C)C)(C)C; CN(C)C(C)(C)/C=
    C/C(=O)N1CCC(C1)C(=O)N(C)C(C(C)C)C(=O)NC
    1Cc2cccc(c2)c2ccc3c(c2)c(CC(C)(C)COC(=O)
    C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)OC    		 (3R)-1-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-N-[(2S)-1-{[(1P,8R,10R,14S,21M)-22-ethyl-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide (non-preferred name)
    13174
    A1AOW
    CHEMBL3304438    		 2 C21 H29 N3 O4 InChI=1S/C21H29N3O4/c1-14
    (2)18-12-17(28-23-18)13-2
    2-21(25)15-5-6-19(26-4)20
    (11-15)27-16-7-9-24(3)10-
    8-16/h5-6,11-12,14,16H,7-
    10,13H2,1-4H3,(H,22,25);
    WBLVOWHFRUAMCP-UHFFFAOYSA-N    		 COc1ccc(cc1OC2CCN(C)CC2)C(=O)NCc3onc(c3)
    C(C)C; CC(C)c1cc(CNC(=O)c2ccc(OC)c(OC3CC
    N(C)CC3)c2)on1; CC(C)c1cc(on1)CNC(=O)c2c
    cc(c(c2)OC3CCN(CC3)C)OC    		 4-methoxy-3-[(1-methylpiperidin-4-yl)oxy]-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
    13175
    A1AOX    		 1 C32 H32 N2 O3 InChI=1S/C32H32N2O3/c1-3-
    21-14-15-24-25(16-17-33-2
    0(2)35)31(34-27(24)18-21)
    29(23-12-8-5-9-13-23)30-2
    8(36)19-26(32(30)37)22-10
    -6-4-7-11-22/h4-15,18,26,
    29,34,37H,3,16-17,19H2,1-
    2H3,(H,33,35)/t26-,29-/m1
    /s1;
    SJYIALVXBLPOFM-GGXMVOPNSA-N    		 CCc1ccc2c(CCNC(C)=O)c([nH]c2c1)[CH](c3cc
    ccc3)C4=C(O)[CH](CC4=O)c5ccccc5; CC(=O)N
    CCc1c2ccc(cc2[NH]c1C(c1ccccc1)C1=C(O)C(C
    C1=O)c1ccccc1)CC; CCc1ccc2c(CCNC(C)=O)c(
    [nH]c2c1)[C@H](c3ccccc3)C4=C(O)[C@H](CC4
    =O)c5ccccc5; CCc1ccc2c(c1)[nH]c(c2CCNC(=
    O)C)C(c3ccccc3)C4=C(C(CC4=O)c5ccccc5)O;
    CCc1ccc2c(c1)[nH]c(c2CCNC(=O)C)[C@H](c3c
    cccc3)C4=C([C@H](CC4=O)c5ccccc5)O    		 N-(2-{6-ethyl-2-[(R)-[(3R)-2-hydroxy-5-oxo-3-phenylcyclopent-1-en-1-yl](phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide
    13176
    A1AOY    		 1 C21 H14 F4 N2 O2 S2 InChI=1S/C21H14F4N2O2S2/c
    1-12-16-11-15(22)3-5-19(1
    6)30-20(12)31(28,29)27-18
    -4-2-14(10-17(18)21(23,24
    )25)13-6-8-26-9-7-13/h2-1
    1,27H,1H3;
    VTFWNNBQXLMOLC-UHFFFAOYSA-N    		 Cc1c2cc(F)ccc2sc1[S](=O)(=O)Nc3ccc(cc3C(
    F)(F)F)c4ccncc4; Cc1c2cc(ccc2sc1S(=O)(=O
    )Nc3ccc(cc3C(F)(F)F)c4ccncc4)F; FC(F)(F)
    c1cc(ccc1NS(=O)(=O)c1sc2ccc(F)cc2c1C)c1c
    cncc1    		 5-fluoro-3-methyl-N-[4-(pyridin-4-yl)-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-sulfonamide
    13177
    A1AOZ    		 1 C25 H27 F N2 O2 InChI=1S/C25H27FN2O2/c1-1
    3(2)19-17-12-16(26)10-11-
    18(17)27-23(19)20(15-8-6-
    5-7-9-15)21-24(29)22(14(3
    )4)28-25(21)30/h5-14,20,2
    2,27,29H,1-4H3,(H,28,30)/
    t20-,22+/m0/s1;
    CWIPGGRTALBOKM-RBBKRZOGSA-N    		 CC(C)[C@H]1NC(=O)C(=C1O)[C@@H](c2ccccc2)
    c3[nH]c4ccc(F)cc4c3C(C)C; CC(C)c1c2cc(cc
    c2[nH]c1C(c3ccccc3)C4=C(C(NC4=O)C(C)C)O)
    F; CC(C)c1c2cc(ccc2[nH]c1[C@H](c3ccccc3)
    C4=C([C@H](NC4=O)C(C)C)O)F; OC1=C(C(c2cc
    ccc2)c2[NH]c3ccc(F)cc3c2C(C)C)C(=O)NC1C(
    C)C; CC(C)[CH]1NC(=O)C(=C1O)[CH](c2ccccc
    2)c3[nH]c4ccc(F)cc4c3C(C)C    		 (5S)-3-[(S)-[5-fluoro-3-(propan-2-yl)-1H-indol-2-yl](phenyl)methyl]-4-hydroxy-5-(propan-2-yl)-1,5-dihydro-2H-pyrrol-2-one
    13178
    A1AP0    		 2 C21 H18 N2 O4 S InChI=1S/C21H18N2O4S/c1-2
    6-11-9-23-17-7-6-15(22-20
    (24)14-8-10-27-13-14)12-1
    9(17)28-18-5-3-2-4-16(18)
    21(23)25/h2-8,10,12-13H,9
    ,11H2,1H3,(H,22,24);
    TVLKVTPWFJYRNA-UHFFFAOYSA-N    		 COCCN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)c4cco
    c4; COCCN1C(=O)c2ccccc2Sc3cc(NC(=O)c4coc
    c4)ccc13; O=C(Nc1ccc2N(CCOC)C(=O)c3ccccc
    3Sc2c1)c1ccoc1    		 N-[10-(2-methoxyethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-7-yl]furan-3-carboxamide
    13179
    A1AP1    		 0 C9 H12 N O6 P InChI=1S/C9H12NO6P/c10-8(
    9(11)12)5-6-1-3-7(4-2-6)1
    6-17(13,14)15/h1-4,8H,5,1
    0H2,(H,11,12)(H2,13,14,15
    )/t8-/m1/s1;
    DCWXELXMIBXGTH-MRVPVSSYSA-N    		 N[C@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O; N
    [CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O; OP(
    =O)(O)Oc1ccc(cc1)CC(N)C(=O)O; c1cc(ccc1C
    C(C(=O)O)N)OP(=O)(O)O; c1cc(ccc1C[C@H](C
    (=O)O)N)OP(=O)(O)O    		 O-phosphono-D-tyrosine
    13180
    A1AP2    		 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c13-8
    -2-1-6(3-10-8)12-9(14)7-4
    -15-5-11-7/h4-6H,1-3H2,(H
    ,10,13)(H,12,14)/t6-/m0/s
    1;
    MTDCJLXPYPQTPX-LURJTMIESA-N    		 c1c(ncs1)C(=O)NC2CCC(=O)NC2; O=C1CC[C@@H
    ](CN1)NC(=O)c2cscn2; O=C1CC[CH](CN1)NC(=
    O)c2cscn2; O=C(NC1CCC(=O)NC1)c1cscn1; c1
    c(ncs1)C(=O)N[C@H]2CCC(=O)NC2    		 N-[(3S)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
    13181
    A1AP3    		 2 C10 H11 N3 O2 InChI=1S/C10H11N3O2/c1-2-
    9-11-8(12-15-9)7-13-6-4-3
    -5-10(13)14/h3-6H,2,7H2,1
    H3;
    LLAHWSDSLKVDNQ-UHFFFAOYSA-N    		 CCc1onc(CN2C=CC=CC2=O)n1; CCc1nc(no1)CN2
    C=CC=CC2=O; O=C1C=CC=CN1Cc1nc(CC)on1    		 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyridin-2(1H)-one
    13182
    A1AP4    		 2 C11 H20 N2 O InChI=1S/C11H20N2O/c14-11
    -10(12-6-7-13-11)8-9-4-2-
    1-3-5-9/h9-10,12H,1-8H2,(
    H,13,14)/t10-/m1/s1;
    MWAZDIXAEWBVMS-SNVBAGLBSA-N    		 C1CCC(CC1)C[C@@H]2C(=O)NCCN2; O=C1NCCN[C
    @@H]1CC2CCCCC2; O=C1NCCN[CH]1CC2CCCCC2;
    C1CCC(CC1)CC2C(=O)NCCN2; O=C1NCCNC1CC1CC
    CCC1    		 (3S)-3-(cyclohexylmethyl)piperazin-2-one
    13183
    A1AP5    		 3 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-4-
    14-9-8(6-5-7-11-9)10(13)1
    2(2)3/h5-7H,4H2,1-3H3;
    FXLCBVVYURBPIJ-UHFFFAOYSA-N    		 CCOc1c(cccn1)C(=O)N(C)C; CCOc1ncccc1C(=O
    )N(C)C    		 2-ethoxy-N,N-dimethylpyridine-3-carboxamide
    13184
    A1AP6
    CHEMBL5003216    		 1 C9 H13 N3 O2 S InChI=1S/C9H13N3O2S/c1-6-
    8(15-5-11-6)9(14)10-4-7(1
    3)12(2)3/h5H,4H2,1-3H3,(H
    ,10,14);
    VISCEWOYYMVEGD-UHFFFAOYSA-N    		 O=C(NCC(=O)N(C)C)c1scnc1C; Cc1c(scn1)C(=
    O)NCC(=O)N(C)C; CN(C)C(=O)CNC(=O)c1scnc1
    C    		 N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide
    13185
    A1AP7    		 13 C9 H9 N3 InChI=1S/C9H9N3/c1-7-6-11
    -12-9(7)8-2-4-10-5-3-8/h2
    -6H,1H3,(H,11,12);
    DIJNPLGAABOOQW-UHFFFAOYSA-N    		 Cc1cn[NH]c1c1ccncc1; Cc1cn[nH]c1c2ccncc2 4-(4-methyl-1H-pyrazol-5-yl)pyridine
    13186
    A1AP8    		 1 C7 H12 N2 O InChI=1S/C7H12N2O/c1-6(10
    )5-9-4-3-8-7(9)2/h3-4,6,1
    0H,5H2,1-2H3/t6-/m0/s1;
    VUFBCWUJICCKDU-LURJTMIESA-N    		 Cc1nccn1CC(O)C; Cc1nccn1C[C@H](C)O; C[CH
    ](O)Cn1ccnc1C; Cc1nccn1CC(C)O; C[C@H](O)
    Cn1ccnc1C    		 (2S)-1-(2-methyl-1H-imidazol-1-yl)propan-2-ol
    13187
    A1AP9    		 2 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c11-5-
    7(10-6(12)9-5)2-1-3-8-4-7
    /h8H,1-4H2,(H2,9,10,11,12
    )/t7-/m0/s1;
    PLFDWSDBRBNQLQ-ZETCQYMHSA-N    		 O=C1NC(=O)[C]2(CCCNC2)N1; C1CC2(CNC1)C(=
    O)NC(=O)N2; O=C1NC(=O)[C@@]2(CCCNC2)N1;
    O=C1NC(=O)NC21CCCNC2; C1C[C@]2(CNC1)C(=O
    )NC(=O)N2    		 (5S)-1,3,7-triazaspiro[4.5]decane-2,4-dione
    13188
    A1APA
    CHEMBL2095208
    DB09065    		 1 C40 H53 N7 O5 S2 InChI=1S/C40H53N7O5S2/c1-
    29(2)38-43-34(27-53-38)25
    -46(3)39(49)45-36(16-17-4
    7-18-20-51-21-19-47)37(48
    )42-32(22-30-10-6-4-7-11-
    30)14-15-33(23-31-12-8-5-
    9-13-31)44-40(50)52-26-35
    -24-41-28-54-35/h4-13,24,
    27-29,32-33,36H,14-23,25-
    26H2,1-3H3,(H,42,48)(H,44
    ,50)(H,45,49)/t32-,33-,36
    +/m1/s1;
    ZCIGNRJZKPOIKD-CQXVEOKZSA-N    		 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](CCN2CCOC
    C2)C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)O
    Cc4cncs4)Cc5ccccc5; CC(C)c1nc(CN(C)C(=O)
    NC(CCN2CCOCC2)C(=O)NC(Cc2ccccc2)CCC(Cc2c
    cccc2)NC(=O)OCc2cncs2)cs1; CC(C)c1nc(cs1
    )CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc3
    ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5; CC(C)c
    1scc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N
    [C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc4scnc4)
    Cc5ccccc5)n1; CC(C)c1scc(CN(C)C(=O)N[CH]
    (CCN2CCOCC2)C(=O)N[CH](CC[CH](Cc3ccccc3)
    NC(=O)OCc4scnc4)Cc5ccccc5)n1    		 cobicistat;
    (1,3-thiazol-5-yl)methyl {(2R,5R)-5-[(2S)-2-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamamido)-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl}carbamate
    13189
    A1APB    		 10 C6 H12 O9 S InChI=1S/C6H12O9S/c7-1-2-
    3(8)4(9)5(6(10)14-2)15-16
    (11,12)13/h2-10H,1H2,(H,1
    1,12,13)/t2-,3+,4+,5-,6-/
    m1/s1;
    MOGKHCGKIJXABF-FPRJBGLDSA-N    		 OC[C@H]1O[C@@H](O)[C@H](O[S](O)(=O)=O)[C
    @@H](O)[C@H]1O; C(C1C(C(C(C(O1)O)OS(=O)(
    =O)O)O)O)O; OC[CH]1O[CH](O)[CH](O[S](O)(
    =O)=O)[CH](O)[CH]1O; C([C@@H]1[C@@H]([C@
    @H]([C@H]([C@@H](O1)O)OS(=O)(=O)O)O)O)O;
    OC1OC(CO)C(O)C(O)C1OS(=O)(=O)O    		 2-O-sulfo-beta-D-galactopyranose
    13190
    A1APC    		 6 C6 H12 O9 S InChI=1S/C6H12O9S/c7-3-2(
    1-14-16(11,12)13)15-6(10)
    5(9)4(3)8/h2-10H,1H2,(H,1
    1,12,13)/t2-,3+,4+,5-,6+/
    m1/s1;
    OKUVUONOJCDUJY-PHYPRBDBSA-N    		 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)
    O)O)O)OS(=O)(=O)O; C(C1C(C(C(C(O1)O)O)O)
    O)OS(=O)(=O)O; O[C@H]1O[C@H](CO[S](O)(=O
    )=O)[C@H](O)[C@H](O)[C@H]1O; O[CH]1O[CH]
    (CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O; OC
    1C(O)C(COS(=O)(=O)O)OC(O)C1O    		 6-O-sulfo-alpha-D-galactopyranose
    13191
    A1APD    		 8 C6 H12 O12 S2 InChI=1S/C6H12O12S2/c7-3-
    2(1-16-19(10,11)12)17-6(9
    )5(4(3)8)18-20(13,14)15/h
    2-9H,1H2,(H,10,11,12)(H,1
    3,14,15)/t2-,3+,4+,5-,6+/
    m1/s1;
    RKCHVCSZBOFYKE-PHYPRBDBSA-N    		 O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@
    H](O)[C@H]1O[S](O)(=O)=O; OC1OC(COS(=O)(
    =O)O)C(O)C(O)C1OS(=O)(=O)O; C(C1C(C(C(C(
    O1)O)OS(=O)(=O)O)O)O)OS(=O)(=O)O; O[CH]1
    O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1
    O[S](O)(=O)=O; C([C@@H]1[C@@H]([C@@H]([C
    @H]([C@H](O1)O)OS(=O)(=O)O)O)O)OS(=O)(=O
    )O    		 2,6-di-O-sulfo-alpha-D-galactopyranose
    13192
    A1APE    		 4 C26 H38 N5 O21 P3 InChI=1S/C26H38N5O21P3/c1
    -11-21(35)15(14(6-27-11)7
    -48-53(39,40)41)8-46-16-9
    -47-25(20(29-13(3)33)19(1
    6)28-12(2)32)51-55(44,45)
    52-54(42,43)49-10-17-22(3
    6)23(37)24(50-17)31-5-4-1
    8(34)30-26(31)38/h4-6,16-
    17,19-20,22-25,35-37H,7-1
    0H2,1-3H3,(H,28,32)(H,29,
    33)(H,42,43)(H,44,45)(H,3
    0,34,38)(H2,39,40,41)/t16
    -,17+,19-,20+,22+,23+,24+
    ,25+/m0/s1;
    ZBCWDGZSCCDTDU-LIKBFOATSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CO[C@H]2CO[C@@H
    ]([C@@H]([C@H]2NC(=O)C)NC(=O)C)OP(=O)(O)
    OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)
    N4C=CC(=O)NC4=O)O)O)O; CC(=O)N[CH]1[CH](
    CO[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH
    ]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(
    C)=O)OCc4c(O)c(C)ncc4CO[P](O)(O)=O; O=C1
    C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2
    OCC(OCc3c(COP(=O)(O)O)cnc(C)c3O)C(NC(C)=
    O)C2NC(C)=O)C(O)C1O; Cc1c(c(c(cn1)COP(=O
    )(O)O)COC2COC(C(C2NC(=O)C)NC(=O)C)OP(=O)
    (O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O
    )O)O)O; CC(=O)N[C@H]1[C@H](CO[C@H](O[P](
    O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)
    [C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)
    OCc4c(O)c(C)ncc4CO[P](O)(O)=O    		 (2R,3R,4R,5R)-3,4-diacetamido-5-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methoxy)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
    13193
    A1APF    		 1 C37 H45 N7 O3 InChI=1S/C37H45N7O3/c1-37
    (2,44-17-15-43(16-18-44)1
    9-20-45)31-13-11-28(12-14
    -31)27-9-7-26(8-10-27)25-
    47-34-6-4-5-33(34)41-36(4
    6)32-21-29(22-39-35(32)38
    )30-23-40-42(3)24-30/h7-1
    4,20-24,33-34H,4-6,15-19,
    25H2,1-3H3,(H2,38,39)(H,4
    1,46)/t33-,34+/m1/s1;
    YAMLXCAIPJCCJF-NOCHOARKSA-N    		 Cn1cc(cn1)c2cnc(N)c(c2)C(=O)N[C@H]3CCC[C
    @@H]3OCc4ccc(cc4)c5ccc(cc5)C(C)(C)N6CCN(
    CC6)CC=O; CC(C)(c1ccc(cc1)c2ccc(cc2)CO[C
    @H]3CCC[C@@H]3NC(=O)c4cc(cnc4N)c5cnn(c5)
    C)N6CCN(CC6)CC=O; Cn1cc(cn1)c2cnc(N)c(c2
    )C(=O)N[CH]3CCC[CH]3OCc4ccc(cc4)c5ccc(cc
    5)C(C)(C)N6CCN(CC6)CC=O; CC(C)(c1ccc(cc1
    )c2ccc(cc2)COC3CCCC3NC(=O)c4cc(cnc4N)c5c
    nn(c5)C)N6CCN(CC6)CC=O; Cn1cc(cn1)c1cnc(
    N)c(c1)C(=O)NC1CCCC1OCc1ccc(cc1)c1ccc(cc
    1)C(C)(C)N1CCN(CC=O)CC1    		 (5P)-2-amino-5-(1-methyl-1H-pyrazol-4-yl)-N-{(1R,2S)-2-[(4'-{2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl}[1,1'-biphenyl]-4-yl)methoxy]cyclopentyl}pyridine-3-carboxamide
    13194
    A1APG    		 1 C25 H24 N8 O2 InChI=1S/C25H24N8O2/c1-32
    -15-20(11-28-32)29-24-22(
    23(26)34)31-21(12-27-24)1
    8-13-33(14-18)25(35)30-19
    -9-7-17(8-10-19)16-5-3-2-
    4-6-16/h2-12,15,18H,13-14
    H2,1H3,(H2,26,34)(H,27,29
    )(H,30,35);
    YCWQJPOTEMLNJY-UHFFFAOYSA-N    		 Cn1cc(Nc2ncc(nc2C(N)=O)C2CN(C2)C(=O)Nc2c
    cc(cc2)c2ccccc2)cn1; Cn1cc(Nc2ncc(nc2C(N
    )=O)C3CN(C3)C(=O)Nc4ccc(cc4)c5ccccc5)cn1
    ; Cn1cc(cn1)Nc2c(nc(cn2)C3CN(C3)C(=O)Nc4
    ccc(cc4)c5ccccc5)C(=O)N    		 6-{1-[([1,1'-biphenyl]-4-yl)carbamoyl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
    13195
    A1APH    		 1 C24 H28 N8 O4 InChI=1S/C24H28N8O4/c1-24
    (2,34)6-7-35-16-4-5-17-19
    (8-16)36-23(30-17)32-11-1
    4(12-32)18-10-26-22(20(29
    -18)21(25)33)28-15-9-27-3
    1(3)13-15/h4-5,8-10,13-14
    ,34H,6-7,11-12H2,1-3H3,(H
    2,25,33)(H,26,28);
    MALAUNPIQXEERD-UHFFFAOYSA-N    		 Cn1cc(Nc2ncc(nc2C(N)=O)C3CN(C3)c4oc5cc(O
    CCC(C)(C)O)ccc5n4)cn1; CC(C)(CCOc1ccc2c(
    c1)oc(n2)N3CC(C3)c4cnc(c(n4)C(=O)N)Nc5cn
    n(c5)C)O; Cn1cc(cn1)Nc1ncc(nc1C(N)=O)C1C
    N(C1)c1nc2ccc(cc2o1)OCCC(C)(C)O    		 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
    13196
    A1API    		 2 C26 H24 Cl2 F2 N4 O4 InChI=1S/C26H24Cl2F2N4O4/
    c1-38-9-8-32-24(36)7-6-21
    -25(16-4-3-15(27)11-20(16
    )30)17(13-33-21)26(37)34-
    22(12-23(31)35)14-2-5-19(
    29)18(28)10-14/h2-7,10-11
    ,13,22,33H,8-9,12H2,1H3,(
    H2,31,35)(H,32,36)(H,34,3
    7)/b7-6+/t22-/m0/s1;
    GUWRELPYWXMMMM-WMWRJIBUSA-N    		 COCCNC(=O)C=Cc1[nH]cc(C(=O)N[CH](CC(N)=O
    )c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F; COCCNC
    (=O)/C=C/c1[nH]cc(C(=O)N[C@@H](CC(N)=O)c
    2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F; COCCNC(=
    O)C=Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc(
    c(c2)Cl)F)c3ccc(cc3F)Cl; COCCNC(=O)/C=C/
    c1c(c(c[nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(
    c(c2)Cl)F)c3ccc(cc3F)Cl; O=C(NC(CC(N)=O)
    c1ccc(F)c(Cl)c1)c1c[NH]c(/C=C/C(=O)NCCOC
    )c1c1ccc(Cl)cc1F    		 (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide
    13197
    A1APJ    		 2 C24 H19 Cl2 F2 N5 O2 InChI=1S/C24H19Cl2F2N5O2/
    c1-33-11-13(9-31-33)23-22
    (15-4-3-14(25)7-19(15)28)
    16(10-30-23)24(35)32-20(8
    -21(29)34)12-2-5-18(27)17
    (26)6-12/h2-7,9-11,20,30H
    ,8H2,1H3,(H2,29,34)(H,32,
    35)/t20-/m0/s1;
    SESGVGCDODCKGG-FQEVSTJZSA-N    		 Cn1cc(cn1)c2c(c(c[nH]2)C(=O)N[C@@H](CC(=
    O)N)c3ccc(c(c3)Cl)F)c4ccc(cc4F)Cl; Cn1cc
    (cn1)c2[nH]cc(C(=O)N[CH](CC(N)=O)c3ccc(F
    )c(Cl)c3)c2c4ccc(Cl)cc4F; Cn1cc(cn1)c1[N
    H]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c
    1ccc(Cl)cc1F; Cn1cc(cn1)c2c(c(c[nH]2)C(=
    O)NC(CC(=O)N)c3ccc(c(c3)Cl)F)c4ccc(cc4F)
    Cl; Cn1cc(cn1)c2[nH]cc(C(=O)N[C@@H](CC(N
    )=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F    		 (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxamide
    13198
    A1APK    		 2 C15 H15 Cl N2 O5 S InChI=1S/C15H15ClN2O5S/c1
    -22-8-23-10-2-3-11(12(16)
    5-10)15-18-9(7-24-15)4-13
    (19)17-6-14(20)21/h2-3,5,
    7H,4,6,8H2,1H3,(H,17,19)(
    H,20,21);
    MOVMDJVZNRFJJJ-UHFFFAOYSA-N    		 COCOc1ccc(c(c1)Cl)c2nc(cs2)CC(=O)NCC(=O)
    O; O=C(O)CNC(=O)Cc1csc(n1)c1ccc(cc1Cl)OC
    OC; COCOc1ccc(c(Cl)c1)c2scc(CC(=O)NCC(O)
    =O)n2    		 N-({2-[2-chloro-4-(methoxymethoxy)phenyl]-1,3-thiazol-4-yl}acetyl)glycine;
    SJ10278
    13199
    A1APL
    CHEMBL5999390    		 2 C23 H24 F N5 O4 InChI=1S/C23H24FN5O4/c1-1
    1-9-31-10-17(11)33-23(30)
    29-18-6-13-5-14(19(24)20(
    25)16(13)8-27-18)15-7-28-
    22-21(12(15)2)26-3-4-32-2
    2/h5-8,11,17,26H,3-4,9-10
    ,25H2,1-2H3,(H,27,29,30)/
    t11-,17-/m0/s1;
    ABFKLHVMHUGOBS-GTNSWQLSSA-N    		 Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)NC(
    =O)O[C@H]5COC[C@@H]5C; C[CH]1COC[CH]1OC(
    =O)Nc2cc3cc(c(F)c(N)c3cn2)c4cnc5OCCNc5c4
    C; C[C@H]1COC[C@@H]1OC(=O)Nc2cc3cc(c(F)c
    (N)c3cn2)c4cnc5OCCNc5c4C; Cc1c(cnc2c1NCC
    O2)c3cc4cc(ncc4c(c3F)N)NC(=O)OC5COCC5C;
    CC1COCC1OC(=O)Nc1cc2cc(c3cnc4OCCNc4c3C)c
    (F)c(N)c2cn1    		 (3R,4S)-4-methyloxolan-3-yl [(6P)-8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
    13200
    A1APM
    CHEMBL4249392    		 0 C10 H13 N O2 InChI=1S/C10H13NO2/c1-10(
    11,9(12)13)7-8-5-3-2-4-6-
    8/h2-6H,7,11H2,1H3,(H,12,
    13)/t10-/m0/s1;
    HYOWVAAEQCNGLE-JTQLQIEISA-N    		 C[C@](Cc1ccccc1)(C(=O)O)N; C[C](N)(Cc1cc
    ccc1)C(O)=O; NC(C)(Cc1ccccc1)C(=O)O; CC(
    Cc1ccccc1)(C(=O)O)N; C[C@](N)(Cc1ccccc1)
    C(O)=O    		 alpha-methyl-L-phenylalanine
    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).