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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    12601 A1A77 2 C12 H17 N5 O InChI=1S/C12H17N5O/c1-16-
    4-5-17(9(6-16)7-18)12-10-
    2-3-13-11(10)14-8-15-12/h
    2-3,8-9,18H,4-7H2,1H3,(H,
    13,14,15)/t9-/m1/s1;
    AHSJKXMQYAVIME-SECBINFHSA-N    		 CN1CCN(C(C1)CO)c2c3cc[nH]c3ncn2; CN1CCN(
    [C@@H](CO)C1)c2ncnc3[nH]ccc23; CN1CCN([C
    H](CO)C1)c2ncnc3[nH]ccc23; CN1CC(CO)N(CC
    1)c1ncnc2[NH]ccc12; CN1CCN([C@H](C1)CO)c
    2c3cc[nH]c3ncn2    		 [(2R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]methanol
    12602 A1A78 1 C16 H24 N4 O InChI=1S/C16H24N4O/c1-16(
    2,3)11-5-7-20(12(8-11)9-2
    1)15-13-4-6-17-14(13)18-1
    0-19-15/h4,6,10-12,21H,5,
    7-9H2,1-3H3,(H,17,18,19)/
    t11-,12+/m1/s1;
    RDCYKOUDKWSIAX-NEPJUHHUSA-N    		 CC(C)(C)[C@@H]1CCN([C@H](CO)C1)c2ncnc3[n
    H]ccc23; CC(C)(C)[C@@H]1CCN([C@@H](C1)CO
    )c2c3cc[nH]c3ncn2; CC(C)(C)C1CC(CO)N(CC1
    )c1ncnc2[NH]ccc12; CC(C)(C)C1CCN(C(C1)CO
    )c2c3cc[nH]c3ncn2; CC(C)(C)[CH]1CCN([CH]
    (CO)C1)c2ncnc3[nH]ccc23    		 [(2S,4R)-4-tert-butyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
    12603 A1A79
    CHEMBL5763926    		 1 C18 H18 Cl2 N4 O4 InChI=1S/C18H18Cl2N4O4/c1
    -18(27)13(26)17(24-5-4-9-
    15(21)22-7-23-16(9)24)28-
    14(18)12(25)8-2-3-10(19)1
    1(20)6-8/h2-7,12-14,17,25
    -27H,1H3,(H2,21,22,23)/t1
    2-,13+,14-,17-,18+/m1/s1;
    NVZVVFMXEHOMQR-FOOXYVKASA-N    		 C[C@]1(O)[C@@H](O)[C@@H](O[C@@H]1[C@H](O
    )c2ccc(Cl)c(Cl)c2)n3ccc4c(N)ncnc34; CC1(
    C(C(OC1C(c2ccc(c(c2)Cl)Cl)O)n3ccc4c3ncnc
    4N)O)O; Clc1ccc(cc1Cl)C(O)C1OC(n2ccc3c(N
    )ncnc32)C(O)C1(C)O; C[C@@]1([C@H]([C@@H]
    (O[C@@H]1[C@@H](c2ccc(c(c2)Cl)Cl)O)n3ccc
    4c3ncnc4N)O)O; C[C]1(O)[CH](O)[CH](O[CH]
    1[CH](O)c2ccc(Cl)c(Cl)c2)n3ccc4c(N)ncnc3
    4    		 7-[(3xi,5R)-5-C-(3,4-dichlorophenyl)-3-C-methyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    12604 A1A7A 2 C15 H19 N5 O InChI=1S/C15H19N5O/c1-8(2
    )11(6-21)19-14-12-9-4-3-5
    -10(16)13(9)20-15(12)18-7
    -17-14/h3-5,7-8,11,21H,6,
    16H2,1-2H3,(H2,17,18,19,2
    0)/t11-/m0/s1;
    LIGDWEWCEHFSAH-NSHDSACASA-N    		 CC(C)[CH](CO)Nc1ncnc2[nH]c3c(N)cccc3c12;
    CC(C)[C@H](CO)Nc1c2c3cccc(c3[nH]c2ncn1)
    N; CC(C)[C@H](CO)Nc1ncnc2[nH]c3c(N)cccc3
    c12; CC(C)C(CO)Nc1c2c3cccc(c3[nH]c2ncn1)
    N; CC(C)C(CO)Nc1ncnc2[NH]c3c(cccc3N)c12    		 (2R)-2-[(8-amino-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylbutan-1-ol
    12605 A1A7B 2 C18 H15 N5 O S InChI=1S/C18H15N5OS/c24-1
    5-8-7-13(14-6-3-9-25-14)2
    3(15)22-18-16-11-4-1-2-5-
    12(11)21-17(16)19-10-20-1
    8/h1-6,9-10,13H,7-8H2,(H2
    ,19,20,21,22)/t13-/m0/s1;
    YHCFJVVPYQTIHS-ZDUSSCGKSA-N    		 O=C1CCC(N1Nc1ncnc2[NH]c3ccccc3c21)c1cccs
    1; c1ccc2c(c1)c3c([nH]2)ncnc3NN4C(CCC4=O
    )c5cccs5; O=C1CC[C@H](N1Nc2ncnc3[nH]c4cc
    ccc4c23)c5sccc5; c1ccc2c(c1)c3c([nH]2)nc
    nc3NN4[C@@H](CCC4=O)c5cccs5; O=C1CC[CH](
    N1Nc2ncnc3[nH]c4ccccc4c23)c5sccc5    		 (5S)-1-[(9H-pyrimido[4,5-b]indol-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one
    12606 A1A7C 2 C16 H14 Cl N5 O InChI=1S/C16H14ClN5O/c17-
    11-8-18-15-14(11)16(20-9-
    19-15)21-22-12(6-7-13(22)
    23)10-4-2-1-3-5-10/h1-5,8
    -9,12H,6-7H2,(H2,18,19,20
    ,21)/t12-/m0/s1;
    LSAVZGNJZDIICB-LBPRGKRZSA-N    		 Clc1c[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)
    c12; Clc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4
    ccccc4)c12; c1ccc(cc1)C2CCC(=O)N2Nc3c4c(
    c[nH]c4ncn3)Cl; Clc1c[NH]c2ncnc(NN3C(=O)
    CCC3c3ccccc3)c12; c1ccc(cc1)[C@@H]2CCC(=
    O)N2Nc3c4c(c[nH]c4ncn3)Cl    		 (5S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
    12607 A1A7D 3 C14 H12 Cl N5 O S InChI=1S/C14H12ClN5OS/c15
    -11-6-8-13(18-11)16-7-17-
    14(8)19-20-9(3-4-12(20)21
    )10-2-1-5-22-10/h1-2,5-7,
    9H,3-4H2,(H2,16,17,18,19)
    /t9-/m0/s1;
    BHGXVXGTWMQGMF-VIFPVBQESA-N    		 Clc1cc2c([NH]1)ncnc2NN1C(=O)CCC1c1cccs1;
    Clc1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4
    )c2c1; Clc1[nH]c2ncnc(NN3[CH](CCC3=O)c4s
    ccc4)c2c1; c1cc(sc1)C2CCC(=O)N2Nc3c4cc([
    nH]c4ncn3)Cl; c1cc(sc1)[C@@H]2CCC(=O)N2N
    c3c4cc([nH]c4ncn3)Cl    		 (5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one
    12608 A1A7E 2 C16 H14 Cl N5 O InChI=1S/C16H14ClN5O/c17-
    13-8-11-15(20-13)18-9-19-
    16(11)21-22-12(6-7-14(22)
    23)10-4-2-1-3-5-10/h1-5,8
    -9,12H,6-7H2,(H2,18,19,20
    ,21)/t12-/m0/s1;
    VOCUPGRZVBABFB-LBPRGKRZSA-N    		 c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4cc([nH]c4
    ncn3)Cl; Clc1[nH]c2ncnc(NN3[CH](CCC3=O)c
    4ccccc4)c2c1; Clc1cc2c(ncnc2[NH]1)NN1C(=
    O)CCC1c1ccccc1; Clc1[nH]c2ncnc(NN3[C@@H]
    (CCC3=O)c4ccccc4)c2c1; c1ccc(cc1)C2CCC(=
    O)N2Nc3c4cc([nH]c4ncn3)Cl    		 (5S)-1-[(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
    12609 A1A7F 2 C16 H14 Br N5 O InChI=1S/C16H14BrN5O/c17-
    13-8-11-15(20-13)18-9-19-
    16(11)21-22-12(6-7-14(22)
    23)10-4-2-1-3-5-10/h1-5,8
    -9,12H,6-7H2,(H2,18,19,20
    ,21)/t12-/m0/s1;
    NGJMZJBEFCUTRE-LBPRGKRZSA-N    		 Brc1[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4
    )c2c1; c1ccc(cc1)C2CCC(=O)N2Nc3c4cc([nH]
    c4ncn3)Br; Brc1[nH]c2ncnc(NN3[CH](CCC3=O
    )c4ccccc4)c2c1; c1ccc(cc1)[C@@H]2CCC(=O)
    N2Nc3c4cc([nH]c4ncn3)Br; Brc1cc2c(ncnc2[
    NH]1)NN1C(=O)CCC1c1ccccc1    		 (5S)-1-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
    12610 A1A7G 2 C13 H17 N5 O InChI=1S/C13H17N5O/c1-3-9
    -6-14-12-11(9)13(16-7-15-
    12)17-18-8(2)4-5-10(18)19
    /h6-8H,3-5H2,1-2H3,(H2,14
    ,15,16,17)/t8-/m0/s1;
    ALFSPPGQLQQEOC-QMMMGPOBSA-N    		 CCc1c[nH]c2ncnc(NN3[C@@H](C)CCC3=O)c12;
    CCc1c[NH]c2ncnc(NN3C(=O)CCC3C)c12; CCc1c
    [nH]c2c1c(ncn2)NN3C(CCC3=O)C; CCc1c[nH]c
    2ncnc(NN3[CH](C)CCC3=O)c12; CCc1c[nH]c2c
    1c(ncn2)NN3[C@H](CCC3=O)C    		 (5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one
    12611 A1A7H 2 C16 H14 Br N5 O InChI=1S/C16H14BrN5O/c17-
    11-8-18-15-14(11)16(20-9-
    19-15)21-22-12(6-7-13(22)
    23)10-4-2-1-3-5-10/h1-5,8
    -9,12H,6-7H2,(H2,18,19,20
    ,21)/t12-/m0/s1;
    KGUSFYWHGATVLB-LBPRGKRZSA-N    		 Brc1c[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)
    c12; Brc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4
    ccccc4)c12; Brc1c[NH]c2ncnc(NN3C(=O)CCC3
    c3ccccc3)c12; c1ccc(cc1)C2CCC(=O)N2Nc3c4
    c(c[nH]c4ncn3)Br; c1ccc(cc1)[C@@H]2CCC(=
    O)N2Nc3c4c(c[nH]c4ncn3)Br    		 (5S)-1-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
    12612 A1A7I 2 C18 H19 N5 O InChI=1S/C18H19N5O/c1-2-1
    2-10-19-17-16(12)18(21-11
    -20-17)22-23-14(8-9-15(23
    )24)13-6-4-3-5-7-13/h3-7,
    10-11,14H,2,8-9H2,1H3,(H2
    ,19,20,21,22)/t14-/m0/s1;
    DOLBQBAKFIZHHP-AWEZNQCLSA-N    		 CCc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc
    4)c12; CCc1c[NH]c2ncnc(NN3C(=O)CCC3c3ccc
    cc3)c12; CCc1c[nH]c2ncnc(NN3[CH](CCC3=O)
    c4ccccc4)c12; CCc1c[nH]c2c1c(ncn2)NN3C(C
    CC3=O)c4ccccc4; CCc1c[nH]c2c1c(ncn2)NN3[
    C@@H](CCC3=O)c4ccccc4    		 (5S)-1-[(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one
    12613 A1A7J 2 C15 H14 N6 O2 S InChI=1S/C15H14N6O2S/c16-
    13(23)8-6-17-14-12(8)15(1
    9-7-18-14)20-21-9(3-4-11(
    21)22)10-2-1-5-24-10/h1-2
    ,5-7,9H,3-4H2,(H2,16,23)(
    H2,17,18,19,20)/t9-/m0/s1;
    CNDROIJWJIVCCB-VIFPVBQESA-N    		 NC(=O)c1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4s
    ccc4)c12; c1cc(sc1)[C@@H]2CCC(=O)N2Nc3c4
    c(c[nH]c4ncn3)C(=O)N; c1cc(sc1)C2CCC(=O)
    N2Nc3c4c(c[nH]c4ncn3)C(=O)N; NC(=O)c1c[N
    H]c2ncnc(NN3C(=O)CCC3c3cccs3)c12; NC(=O)
    c1c[nH]c2ncnc(NN3[CH](CCC3=O)c4sccc4)c12    		 4-{[(5S)-2-oxo-5-(thiophen-2-yl)pyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
    12614 A1A7K 2 C14 H12 I N5 O S InChI=1S/C14H12IN5OS/c15-
    8-6-16-13-12(8)14(18-7-17
    -13)19-20-9(3-4-11(20)21)
    10-2-1-5-22-10/h1-2,5-7,9
    H,3-4H2,(H2,16,17,18,19)/
    t9-/m0/s1;
    RSBQLAOKWXCIST-VIFPVBQESA-N    		 Ic1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4)
    c12; Ic1c[NH]c2ncnc(NN3C(=O)CCC3c3cccs3)
    c12; c1cc(sc1)[C@@H]2CCC(=O)N2Nc3c4c(c[n
    H]c4ncn3)I; c1cc(sc1)C2CCC(=O)N2Nc3c4c(c
    [nH]c4ncn3)I; Ic1c[nH]c2ncnc(NN3[CH](CCC
    3=O)c4sccc4)c12    		 (5S)-1-[(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one
    12615 A1A7L 2 C16 H12 F2 N4 O3 InChI=1S/C16H12F2N4O3/c17
    -9-4-5-10(11(18)6-9)12(7-
    15(23)24)21-16(25)13-2-1-
    3-14-19-8-20-22(13)14/h1-
    6,8,12H,7H2,(H,21,25)(H,2
    3,24)/t12-/m1/s1;
    ZJZYKBDPQQENBV-GFCCVEGCSA-N    		 OC(=O)C[CH](NC(=O)c1cccc2ncnn12)c3ccc(F)
    cc3F; OC(=O)C[C@@H](NC(=O)c1cccc2ncnn12)
    c3ccc(F)cc3F; c1cc(n2c(c1)ncn2)C(=O)NC(C
    C(=O)O)c3ccc(cc3F)F; c1cc(n2c(c1)ncn2)C(
    =O)N[C@H](CC(=O)O)c3ccc(cc3F)F; Fc1ccc(c
    (F)c1)C(CC(=O)O)NC(=O)c1cccc2ncnn12    		 (3R)-3-(2,4-difluorophenyl)-3-{[(4R)-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino}propanoic acid
    12616 A1A7M 2 C18 H16 F2 N2 O3 InChI=1S/C18H16F2N2O3/c19
    -11-4-5-13(15(20)6-11)16(
    7-17(23)24)22-18(25)14-9-
    21-8-10-2-1-3-12(10)14/h4
    -6,8-9,16H,1-3,7H2,(H,22,
    25)(H,23,24)/t16-/m1/s1;
    VHQBHGSPCBWIHX-MRXNPFEDSA-N    		 OC(=O)C[C@@H](NC(=O)c1cncc2CCCc12)c3ccc(
    F)cc3F; c1cc(c(cc1F)F)C(CC(=O)O)NC(=O)c2
    cncc3c2CCC3; Fc1ccc(c(F)c1)C(CC(=O)O)NC(
    =O)c1cncc2CCCc12; OC(=O)C[CH](NC(=O)c1cn
    cc2CCCc12)c3ccc(F)cc3F; c1cc(c(cc1F)F)[C
    @@H](CC(=O)O)NC(=O)c2cncc3c2CCC3    		 (3R)-3-(2,4-difluorophenyl)-3-[(6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonyl)amino]propanoic acid
    12617 A1A7O 2 C15 H15 N7 O InChI=1S/C15H15N7O/c23-15
    -2-1-5-22(15)21-14-7-13(1
    6-9-17-14)19-11-3-4-12-10
    (6-11)8-18-20-12/h3-4,6-9
    H,1-2,5H2,(H,18,20)(H2,16
    ,17,19,21);
    IBRWQZLZGHZPSQ-UHFFFAOYSA-N    		 O=C1CCCN1Nc1cc(ncn1)Nc1cc2cn[NH]c2cc1; c
    1cc2c(cc1Nc3cc(ncn3)NN4CCCC4=O)cn[nH]2;
    O=C1CCCN1Nc2cc(Nc3ccc4[nH]ncc4c3)ncn2    		 1-({6-[(1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)pyrrolidin-2-one
    12618 A1A7P 2 C13 H12 F N5 O InChI=1S/C13H12FN5O/c14-1
    0-3-1-5-16-12(10)9-7-15-8
    -17-13(9)18-19-6-2-4-11(1
    9)20/h1,3,5,7-8H,2,4,6H2,
    (H,15,17,18);
    ICZDIOBXFKCKPL-UHFFFAOYSA-N    		 c1cc(c(nc1)c2cncnc2NN3CCCC3=O)F; Fc1cccn
    c1c2cncnc2NN3CCCC3=O; Fc1cccnc1c1cncnc1N
    N1CCCC1=O    		 1-{[(5P)-5-(3-fluoropyridin-2-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
    12619 A1A7Q 1 C31 H33 Cl N8 O2 InChI=1S/C31H33ClN8O2/c1-
    19-8-10-22(11-9-19)40-25(
    17-24(38-40)31(2,3)4)35-3
    0(41)34-21-7-5-6-20(16-21
    )23-18-33-27-26(23)28(37-
    29(32)36-27)39-12-14-42-1
    5-13-39/h5-11,16-18H,12-1
    5H2,1-4H3,(H,33,36,37)(H2
    ,34,35,41);
    VXQHOMXMEGBOPZ-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(c3)c4c[
    nH]c5nc(Cl)nc(N6CCOCC6)c45)C(C)(C)C; CC(
    C)(C)c1cc(NC(=O)Nc2cccc(c2)c2c[NH]c3nc(C
    l)nc(N4CCOCC4)c23)n(n1)c1ccc(C)cc1; Cc1c
    cc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(
    c3)c4c[nH]c5c4c(nc(n5)Cl)N6CCOCC6    		 N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-{(3M)-3-[2-chloro-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl}urea
    12620 A1A7R 0 C34 H43 N5 O5 InChI=1S/C34H43N5O5/c1-31
    -19-32-11-12-34(31,43-3)2
    9(33(32)13-14-38(2)26(32)
    15-21-9-10-23(40)17-24(21
    )33)39(27(31)20-7-5-4-6-8
    -20)44-30-36-18-22(37-30)
    16-25(35)28(41)42/h4-10,1
    7-18,25-27,29-30,36-37,40
    H,11-16,19,35H2,1-3H3,(H,
    41,42)/t25-,26+,27+,29-,3
    0-,31-,32+,33-,34-/m0/s1;
    QGCJRICIJYYSCE-ILKMKNGGSA-N    		 C[C@@]12C[C@@]34CC[C@@]1([C@H]([C@@]35CC
    N([C@@H]4Cc6c5cc(cc6)O)C)N([C@@H]2c7cccc
    c7)O[C@H]8NC=C(N8)C[C@@H](C(=O)O)N)OC; C
    C12CC34CCC1(C(C35CCN(C4Cc6c5cc(cc6)O)C)N
    (C2c7ccccc7)OC8NC=C(N8)CC(C(=O)O)N)OC; C
    O[C@]12CC[C@]34C[C@@]1(C)[C@H](N(O[C@H]5
    NC=C(C[C@H](N)C(O)=O)N5)[C@H]2[C@@]36CCN
    (C)[C@@H]4Cc7ccc(O)cc67)c8ccccc8; O=C(O)
    C(N)CC=1NC(NC=1)ON1C(c2ccccc2)C2(C)CC34C
    CC2(OC)C1C14CCN(C)C3Cc2ccc(O)cc21; CO[C]
    12CC[C]34C[C]1(C)[CH](N(O[CH]5NC=C(C[CH]
    (N)C(O)=O)N5)[CH]2[C]36CCN(C)[CH]4Cc7ccc
    (O)cc67)c8ccccc8    		 3-[(2S)-2-{[(2R,3S,3aR,5aS,6R,11bR,11cS)-10-hydroxy-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,4,5,6,7,11c-octahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-1-yl]oxy}-2,3-dihydro-1H-imidazol-4-yl]-L-alanine
    12621 A1A7S 0 C18 H27 N2 O9 P S InChI=1S/C18H27N2O9PS/c1-
    18(2,11-29-30(26,27)28)15
    (23)16(24)20-8-7-14(22)19
    -9-10-31-17(25)12-5-3-4-6
    -13(12)21/h3-6,15,21,23H,
    7-11H2,1-2H3,(H,19,22)(H,
    20,24)(H2,26,27,28)/t15-/
    m0/s1;
    YRBIVPNDRWEBFM-HNNXBMFYSA-N    		 Oc1ccccc1C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(
    C)COP(=O)(O)O; CC(C)(COP(=O)(O)O)[C@H](C
    (=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O; CC(C)(
    CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
    C(=O)c1ccccc1O; CC(C)(CO[P](O)(O)=O)[CH]
    (O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O; CC(C
    )(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1
    ccccc1O)O    		 S-{2-[(N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl)amino]ethyl} 2-hydroxybenzene-1-carbothioate
    12622 A1A7T 8 C25 H30 N7 O14 P2 S InChI=1S/C25H29N7O14P2S/c
    26-21-16-22(28-10-27-21)3
    2(11-29-16)25-20(36)18(34
    )14(45-25)9-43-48(40,41)4
    6-47(38,39)42-8-13-17(33)
    19(35)24(44-13)31-5-1-3-1
    2(7-31)30-23(37)15-4-2-6-
    49-15/h1-7,10-11,13-14,17
    -20,24-25,33-36H,8-9H2,(H
    4-,26,27,28,30,37,38,39,4
    0,41)/p+1/t13-,14-,17-,18
    -,19-,20-,24-,25-/m1/s1;
    DPLWQOAIFYMWQG-DLOVRGRYSA-O    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@
    H]4O)[n+]5cccc(NC(=O)c6sccc6)c5)[C@@H](O
    )[C@H]3O; c1cc(c[n+](c1)C2C(C(C(O2)COP(=
    O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5
    N)O)O)O)O)NC(=O)c6cccs6; c1cc(c[n+](c1)[
    C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP
    (=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4
    cnc5c4ncnc5N)O)O)O)O)NC(=O)c6cccs6; Nc1n
    cnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](
    O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cc
    cc(NC(=O)c6sccc6)c5)[CH](O)[CH]3O; O=C(N
    c1ccc[n+](c1)C1OC(COP(=O)(O)OP(=O)(O)OCC
    2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O)c1c
    ccs1    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[3-(thiophen-2-ylcarbonylamino)pyridin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
    12623 A1A7V 0 C6 H11 N O4 S InChI=1S/C6H11NO4S/c1-3(8
    )6(11)12-2-4(7)5(9)10/h3-
    4,8H,2,7H2,1H3,(H,9,10)/t
    3-,4-/m0/s1;
    SRTPBDVCLYHKFK-IMJSIDKUSA-N    		 CC(C(=O)SCC(C(=O)O)N)O; OC(=O)C(N)CSC(=O
    )C(C)O; C[C@@H](C(=O)SC[C@@H](C(=O)O)N)O
    ; C[CH](O)C(=O)SC[CH](N)C(O)=O; C[C@H](O
    )C(=O)SC[C@H](N)C(O)=O    		 S-lactoyl-L-cysteine;
    S-[(2S)-2-hydroxypropanoyl]-L-cysteine
    12624 A1A7W 1 C13 H16 N4 O InChI=1S/C13H16N4O/c18-6-
    11-8-1-2-9(5-8)17(11)13-1
    0-3-4-14-12(10)15-7-16-13
    /h3-4,7-9,11,18H,1-2,5-6H
    2,(H,14,15,16)/t8-,9+,11-
    /m1/s1;
    WUDUGGMBZHUWCL-WCABBAIRSA-N    		 c1c[nH]c2c1c(ncn2)N3C4CCC(C4)C3CO; c1c[n
    H]c2c1c(ncn2)N3[C@H]4CC[C@H](C4)[C@H]3CO
    ; OC[C@@H]1[C@@H]2CC[C@@H](C2)N1c3ncnc4[
    nH]ccc34; OCC1C2CCC(C2)N1c1ncnc2[NH]ccc1
    2; OC[CH]1[CH]2CC[CH](C2)N1c3ncnc4[nH]cc
    c34    		 [(1S,3S,4R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
    12625 A1A7X 1 C20 H34 F O7 P InChI=1S/C20H34FO7P/c1-14
    (2)7-5-8-15(3)9-6-10-16(4
    )11-12-26-29(24,25)28-20-
    18(21)19(23)17(13-22)27-2
    0/h7,9,11,17-20,22-23H,5-
    6,8,10,12-13H2,1-4H3,(H,2
    4,25)/b15-9+,16-11+/t17-,
    18+,19-,20+/m1/s1;
    UVMYWRMMMKEFCL-KTRXZIFQSA-N    		 CC(=CCCC(=CCC/C(=C/COP(=O)(O)O[C@H]1[C@H
    ]([C@@H]([C@H](O1)CO)O)F)/C)C)C; CC(C)=C
    CCC(C)=CCCC(C)=CCO[P](O)(=O)O[CH]1O[CH](
    CO)[CH](O)[CH]1F; CC(=CCCC(=CCCC(=CCOP(=
    O)(O)OC1C(C(C(O1)CO)O)F)C)C)C; CC(C)=CCC
    /C(C)=C/CC\C(C)=C\CO[P](O)(=O)O[C@@H]1O[
    C@H](CO)[C@@H](O)[C@@H]1F; FC1C(O)C(CO)O
    C1OP(O)(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C
    )C    		 2-deoxy-2-fluoro-1-O-[(S)-hydroxy{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phosphoryl]-beta-D-arabinofuranose
    12626 A1A7Y
    CHEMBL294590    		 1 C10 H13 N5 InChI=1S/C10H13N5/c11-9-8
    -10(13-5-12-9)15(6-14-8)7
    -3-1-2-4-7/h5-7H,1-4H2,(H
    2,11,12,13);
    KTJWHJNBTXITCB-UHFFFAOYSA-N    		 c1nc(c2c(n1)n(cn2)C3CCCC3)N; Nc1ncnc2n(c
    nc12)C3CCCC3; Nc1ncnc2c1ncn2C1CCCC1    		 9-cyclopentyl-9H-purin-6-amine
    12627 A1A7Z 1 C14 H14 N4 O InChI=1S/C14H14N4O/c19-8-
    12(10-4-2-1-3-5-10)18-14-
    11-6-7-15-13(11)16-9-17-1
    4/h1-7,9,12,19H,8H2,(H2,1
    5,16,17,18)/t12-/m1/s1;
    IPVGUCNFSVUJNP-GFCCVEGCSA-N    		 c1ccc(cc1)[C@@H](CO)Nc2c3cc[nH]c3ncn2; O
    CC(Nc1ncnc2[NH]ccc21)c1ccccc1; c1ccc(cc1
    )C(CO)Nc2c3cc[nH]c3ncn2; OC[CH](Nc1ncnc2
    [nH]ccc12)c3ccccc3; OC[C@@H](Nc1ncnc2[nH
    ]ccc12)c3ccccc3    		 (2S)-2-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
    12628 A1A80 1 C15 H15 F N4 O InChI=1S/C15H15FN4O/c16-1
    1-3-1-10(2-4-11)7-12(8-21
    )20-15-13-5-6-17-14(13)18
    -9-19-15/h1-6,9,12,21H,7-
    8H2,(H2,17,18,19,20)/t12-
    /m0/s1;
    NONWZFNTVFFCMW-LBPRGKRZSA-N    		 OC[CH](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23; O
    C[C@H](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23; c
    1cc(ccc1C[C@@H](CO)Nc2c3cc[nH]c3ncn2)F;
    c1cc(ccc1CC(CO)Nc2c3cc[nH]c3ncn2)F; Fc1c
    cc(cc1)CC(CO)Nc1ncnc2[NH]ccc21    		 (2S)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12629 A1A81 1 C13 H18 N4 O InChI=1S/C13H18N4O/c18-7-
    10(6-9-2-1-3-9)17-13-11-4
    -5-14-12(11)15-8-16-13/h4
    -5,8-10,18H,1-3,6-7H2,(H2
    ,14,15,16,17)/t10-/m0/s1;
    ZCWWPABXDZEEKQ-JTQLQIEISA-N    		 c1c[nH]c2c1c(ncn2)NC(CC3CCC3)CO; OCC(CC1
    CCC1)Nc1ncnc2[NH]ccc21; c1c[nH]c2c1c(ncn
    2)N[C@@H](CC3CCC3)CO; OC[CH](CC1CCC1)Nc2
    ncnc3[nH]ccc23; OC[C@H](CC1CCC1)Nc2ncnc3
    [nH]ccc23    		 (2S)-3-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12630 A1A82 1 C16 H18 N4 O2 InChI=1S/C16H18N4O2/c21-9
    -12(8-14(22)11-4-2-1-3-5-
    11)20-16-13-6-7-17-15(13)
    18-10-19-16/h1-7,10,12,14
    ,21-22H,8-9H2,(H2,17,18,1
    9,20)/t12-,14-/m0/s1;
    RITDKQUOXVXQQV-JSGCOSHPSA-N    		 OC(CC(CO)Nc1ncnc2[NH]ccc21)c1ccccc1; c1c
    cc(cc1)[C@H](C[C@@H](CO)Nc2c3cc[nH]c3ncn
    2)O; OC[C@H](C[C@H](O)c1ccccc1)Nc2ncnc3[
    nH]ccc23; OC[CH](C[CH](O)c1ccccc1)Nc2ncn
    c3[nH]ccc23; c1ccc(cc1)C(CC(CO)Nc2c3cc[n
    H]c3ncn2)O    		 (1S,3S)-1-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,4-diol
    12631 A1A83 1 C10 H14 N4 O InChI=1S/C10H14N4O/c1-2-7
    (5-15)14-10-8-3-4-11-9(8)
    12-6-13-10/h3-4,6-7,15H,2
    ,5H2,1H3,(H2,11,12,13,14)
    /t7-/m1/s1;
    WSZBYLKYHUGZRO-SSDOTTSWSA-N    		 CCC(CO)Nc1ncnc2[NH]ccc21; CC[C@H](CO)Nc1
    c2cc[nH]c2ncn1; CCC(CO)Nc1c2cc[nH]c2ncn1
    ; CC[CH](CO)Nc1ncnc2[nH]ccc12; CC[C@H](C
    O)Nc1ncnc2[nH]ccc12    		 (2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
    12632 A1A84 1 C11 H12 N4 O InChI=1S/C11H12N4O/c1-2-3
    -8(6-16)15-11-9-4-5-12-10
    (9)13-7-14-11/h1,4-5,7-8,
    16H,3,6H2,(H2,12,13,14,15
    )/t8-/m0/s1;
    AOIANZUADVNHSQ-QMMMGPOBSA-N    		 C#CCC(CO)Nc1c2cc[nH]c2ncn1; C#CC[C@@H](C
    O)Nc1c2cc[nH]c2ncn1; OC[C@H](CC#C)Nc1ncn
    c2[nH]ccc12; OC[CH](CC#C)Nc1ncnc2[nH]ccc
    12; C#CCC(CO)Nc1ncnc2[NH]ccc21    		 (2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pent-4-yn-1-ol
    12633 A1A85 1 C11 H14 N4 O InChI=1S/C11H14N4O/c16-8-
    2-1-5-15(6-8)11-9-3-4-12-
    10(9)13-7-14-11/h3-4,7-8,
    16H,1-2,5-6H2,(H,12,13,14
    )/t8-/m0/s1;
    UJTWZEIHVBHEQZ-QMMMGPOBSA-N    		 c1c[nH]c2c1c(ncn2)N3CCCC(C3)O; c1c[nH]c2
    c1c(ncn2)N3CCC[C@@H](C3)O; O[C@H]1CCCN(C
    1)c2ncnc3[nH]ccc23; OC1CCCN(C1)c1ncnc2[N
    H]ccc12; O[CH]1CCCN(C1)c2ncnc3[nH]ccc23    		 (3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
    12634 A1A86 1 C13 H20 N4 O InChI=1S/C13H20N4O/c1-13(
    2,3)6-9(7-18)17-12-10-4-5
    -14-11(10)15-8-16-12/h4-5
    ,8-9,18H,6-7H2,1-3H3,(H2,
    14,15,16,17)/t9-/m0/s1;
    VNBBVLLBKKRQPG-VIFPVBQESA-N    		 CC(C)(C)C[C@@H](CO)Nc1ncnc2[nH]ccc12; CC
    (C)(C)C[CH](CO)Nc1ncnc2[nH]ccc12; CC(C)(
    C)C[C@@H](CO)Nc1c2cc[nH]c2ncn1; CC(C)(C)
    CC(CO)Nc1ncnc2[NH]ccc21; CC(C)(C)CC(CO)N
    c1c2cc[nH]c2ncn1    		 (2S)-4,4-dimethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
    12635 A1A87 1 C17 H17 N5 O InChI=1S/C17H17N5O/c23-9-
    12(7-11-8-19-15-4-2-1-3-1
    3(11)15)22-17-14-5-6-18-1
    6(14)20-10-21-17/h1-6,8,1
    0,12,19,23H,7,9H2,(H2,18,
    20,21,22)/t12-/m1/s1;
    YCISGHAERYHCIQ-GFCCVEGCSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(CO)Nc3c4cc[nH]c4n
    cn3; OC[CH](Cc1c[nH]c2ccccc12)Nc3ncnc4[n
    H]ccc34; OC[C@@H](Cc1c[nH]c2ccccc12)Nc3n
    cnc4[nH]ccc34; OCC(Cc1c[NH]c2ccccc21)Nc1
    ncnc2[NH]ccc21; c1ccc2c(c1)c(c[nH]2)C[C@
    H](CO)Nc3c4cc[nH]c4ncn3    		 (2R)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12636 A1A88 1 C17 H17 N5 O InChI=1S/C17H17N5O/c23-9-
    12(7-11-8-19-15-4-2-1-3-1
    3(11)15)22-17-14-5-6-18-1
    6(14)20-10-21-17/h1-6,8,1
    0,12,19,23H,7,9H2,(H2,18,
    20,21,22)/t12-/m0/s1;
    YCISGHAERYHCIQ-LBPRGKRZSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(CO)Nc3c4cc[nH]c4n
    cn3; c1ccc2c(c1)c(c[nH]2)C[C@@H](CO)Nc3c
    4cc[nH]c4ncn3; OC[CH](Cc1c[nH]c2ccccc12)
    Nc3ncnc4[nH]ccc34; OCC(Cc1c[NH]c2ccccc21
    )Nc1ncnc2[NH]ccc21; OC[C@H](Cc1c[nH]c2cc
    ccc12)Nc3ncnc4[nH]ccc34    		 (2S)-3-(1H-indol-3-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12637 A1A89 1 C11 H14 N4 O InChI=1S/C11H14N4O/c16-5-
    9(7-1-2-7)15-11-8-3-4-12-
    10(8)13-6-14-11/h3-4,6-7,
    9,16H,1-2,5H2,(H2,12,13,1
    4,15)/t9-/m1/s1;
    CTXQESAPVMAWLZ-SECBINFHSA-N    		 c1c[nH]c2c1c(ncn2)NC(CO)C3CC3; OC[C@@H](
    Nc1ncnc2[nH]ccc12)C3CC3; OCC(Nc1ncnc2[NH
    ]ccc21)C1CC1; c1c[nH]c2c1c(ncn2)N[C@H](C
    O)C3CC3; OC[CH](Nc1ncnc2[nH]ccc12)C3CC3    		 (2S)-2-cyclopropyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
    12638 A1A8B 2 C90 H105 O39 P InChI=1S/C90H165O39P/c1-5
    -8-11-14-17-19-21-23-25-2
    7-29-35-40-45-62(93)115-5
    0-56(120-64(95)47-42-37-3
    2-31-34-39-44-55(4)43-38-
    33-16-13-10-7-3)51-119-13
    0(113,114)129-85-82(126-8
    8-80(111)72(103)67(98)59(
    124-88)52-116-63(94)46-41
    -36-30-28-26-24-22-20-18-
    15-12-9-6-2)76(107)74(105
    )77(108)83(85)127-89-81(1
    12)73(104)69(100)61(125-8
    9)53-117-86-78(109)71(102
    )68(99)60(123-86)54-118-9
    0-84(75(106)66(97)58(49-9
    2)122-90)128-87-79(110)70
    (101)65(96)57(48-91)121-8
    7/h55-61,65-92,96-112H,5-
    54H2,1-4H3,(H,113,114)/t5
    5?,56?,57-,58-,59+,60-,61
    -,65-,66-,67-,68-,69-,70+
    ,71+,72+,73+,74-,75+,76-,
    77+,78+,79+,80+,81+,82-,8
    3-,84+,85-,86-,87+,88-,89
    -,90+/m1/s1;
    CVNNFCFROHYSER-GLBWEKRISA-N    		 [C][C][C][C][C][C][C][C][C][C][C]CCCCC(=
    O)OCC(CO[P](O)(=O)O[CH]1[CH](O[CH]2O[CH]
    (CO[CH]3O[CH](CO[CH]4O[CH](CO)[CH](O)[CH
    ](O)[CH]4O[CH]5O[CH](CO)[CH](O)[CH](O)[C
    H]5O)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)
    [CH]2O)[CH](O)[CH](O)[CH](O)[CH]1O[CH]6O
    [CH](COC(=O)CCCCCCCCCCCCCCC)[CH](O)[CH](
    O)[CH]6O)OC(=O)[C][C][C][C][C][C][C][C][
    C]([C])[C][C][C][C][C][C][C][C]; CCCCCCC
    CC(C)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC
    CCC)COP(=O)(O)OC1C(OC2OC(COC3OC(COC4OC(C
    O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O
    )C3O)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(COC
    (=O)CCCCCCCCCCCCCCC)C(O)C(O)C1O; CCCCCCC
    CCCCCCCCC(=O)OC[C@H]1[C@H]([C@@H]([C@@H]
    ([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C
    @H]([C@@H]2OP(=O)(O)OCC(COC(=O)CCCC[C][C
    ][C][C][C][C][C][C][C][C][C])OC(=O)[C][C
    ][C][C][C][C][C][C][C]([C])[C][C][C][C][
    C][C][C][C])O[C@@H]3[C@H]([C@H]([C@@H]([
    C@H](O3)CO[C@H]4[C@H]([C@H]([C@@H]([C@H]
    (O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5
    )CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](
    O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O; [C]
    [C][C][C][C][C][C][C][C][C][C]CCCCC(=O)O
    CC(CO[P](O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H
    ](CO[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@
    H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@H](CO)[C
    @@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O
    )[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@
    H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]6O[C@@
    H](COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H]
    (O)[C@@H]6O)OC(=O)[C][C][C][C][C][C][C][
    C][C]([C])[C][C][C][C][C][C][C][C]; CCCC
    CCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(
    C(C2OP(=O)(O)OCC(COC(=O)CCCC[C][C][C][C]
    [C][C][C][C][C][C][C])OC(=O)[C][C][C][C]
    [C][C][C][C][C]([C])[C][C][C][C][C][C][C
    ][C])OC3C(C(C(C(O3)COC4C(C(C(C(O4)COC5C(
    C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
    )O)O)O)O)O)O)O)O)O)O)O    		 (2S)-1-{[(S)-{[(1S,2R,3R,4S,5S,6R)-2-[(6-O-hexadecanoyl-beta-L-gulopyranosyl)oxy]-3,4,5-trihydroxy-6-{[beta-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->6)-alpha-D-mannopyranosyl]oxy}cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-3-(hexadecanoyloxy)propan-2-yl 10-methyloctadecanoate
    12639 A1A8D 1 C10 H14 N4 O2 InChI=1S/C10H14N4O2/c1-6(
    16)8(4-15)14-10-7-2-3-11-
    9(7)12-5-13-10/h2-3,5-6,8
    ,15-16H,4H2,1H3,(H2,11,12
    ,13,14)/t6-,8+/m1/s1;
    ZUJPLRBOENZJHF-SVRRBLITSA-N    		 C[C@@H](O)[C@H](CO)Nc1ncnc2[nH]ccc12; C[
    C@H]([C@H](CO)Nc1c2cc[nH]c2ncn1)O; CC(O)
    C(CO)Nc1ncnc2[NH]ccc21; CC(C(CO)Nc1c2cc[
    nH]c2ncn1)O; C[CH](O)[CH](CO)Nc1ncnc2[nH
    ]ccc12    		 (2S,3R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,3-diol
    12640 A1A8E 1 C14 H20 N4 O InChI=1S/C14H20N4O/c1-14(
    2)5-3-10(7-19)18(8-14)13-
    11-4-6-15-12(11)16-9-17-1
    3/h4,6,9-10,19H,3,5,7-8H2
    ,1-2H3,(H,15,16,17)/t10-/
    m0/s1;
    KDELXGRWNSVRHC-JTQLQIEISA-N    		 CC1(C)CC[CH](CO)N(C1)c2ncnc3[nH]ccc23; C
    C1(C)CC[C@@H](CO)N(C1)c2ncnc3[nH]ccc23;
    CC1(CCC(N(C1)c2c3cc[nH]c3ncn2)CO)C; CC1(
    CC[C@H](N(C1)c2c3cc[nH]c3ncn2)CO)C; OCC1
    CCC(C)(C)CN1c1ncnc2[NH]ccc12    		 [(2S)-5,5-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
    12641 A1A8F 2 C14 H20 N4 O InChI=1S/C14H20N4O/c1-14(
    2)5-3-10(7-19)18(8-14)13-
    11-4-6-15-12(11)16-9-17-1
    3/h4,6,9-10,19H,3,5,7-8H2
    ,1-2H3,(H,15,16,17)/t10-/
    m1/s1;
    KDELXGRWNSVRHC-SNVBAGLBSA-N    		 CC1(C)CC[CH](CO)N(C1)c2ncnc3[nH]ccc23; C
    C1(CC[C@@H](N(C1)c2c3cc[nH]c3ncn2)CO)C;
    CC1(CCC(N(C1)c2c3cc[nH]c3ncn2)CO)C; CC1(
    C)CC[C@H](CO)N(C1)c2ncnc3[nH]ccc23; OCC1
    CCC(C)(C)CN1c1ncnc2[NH]ccc12    		 [(2R)-5,5-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
    12642 A1A8G 1 C16 H22 N4 O InChI=1S/C16H22N4O/c21-9-
    12-8-16(5-2-1-3-6-16)10-2
    0(12)15-13-4-7-17-14(13)1
    8-11-19-15/h4,7,11-12,21H
    ,1-3,5-6,8-10H2,(H,17,18,
    19)/t12-/m0/s1;
    PLOGNNSDJGUVLL-LBPRGKRZSA-N    		 c1c[nH]c2c1c(ncn2)N3CC4(CCCCC4)CC3CO; OC
    [CH]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34; OC[
    C@@H]1CC2(CCCCC2)CN1c3ncnc4[nH]ccc34; OC
    C1CC2(CCCCC2)CN1c1ncnc2[NH]ccc21; c1c[nH
    ]c2c1c(ncn2)N3CC4(CCCCC4)C[C@H]3CO    		 [(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azaspiro[4.5]decan-3-yl]methanol
    12643 A1A8H 2 C14 H18 N4 O InChI=1S/C14H18N4O/c19-7-
    10-6-14(3-1-4-14)8-18(10)
    13-11-2-5-15-12(11)16-9-1
    7-13/h2,5,9-10,19H,1,3-4,
    6-8H2,(H,15,16,17)/t10-/m
    0/s1;
    JKDCXEJVKAHQHT-JTQLQIEISA-N    		 c1c[nH]c2c1c(ncn2)N3CC4(CCC4)C[C@H]3CO;
    OC[CH]1CC2(CCC2)CN1c3ncnc4[nH]ccc34; OC[
    C@@H]1CC2(CCC2)CN1c3ncnc4[nH]ccc34; c1c[
    nH]c2c1c(ncn2)N3CC4(CCC4)CC3CO; OCC1CC2(
    CCC2)CN1c1ncnc2[NH]ccc12    		 [(7S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.4]octan-7-yl]methanol
    12644 A1A8I 14 C47 H85 O19 P3 InChI=1S/C47H85O19P3/c1-3
    -5-7-9-11-13-15-17-19-20-
    22-24-26-28-30-32-34-36-4
    1(49)63-39(37-61-40(48)35
    -33-31-29-27-25-23-21-18-
    16-14-12-10-8-6-4-2)38-62
    -69(59,60)66-47-43(51)45(
    64-67(53,54)55)42(50)46(4
    4(47)52)65-68(56,57)58/h1
    3,15,17,19,22,24,28,30,39
    ,42-47,50-52H,3-12,14,16,
    18,20-21,23,25-27,29,31-3
    8H2,1-2H3,(H,59,60)(H2,53
    ,54,55)(H2,56,57,58)/b15-
    13+,19-17+,24-22?,30-28+/
    t39-,42-,43-,44-,45-,46+,
    47-/m1/s1;
    LNUAYACWRWQKIB-QHILECHRSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O
    )O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[
    CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=C
    CC=CC=CCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[
    C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O
    [P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)
    [C@H]1O)OC(=O)CCC/C=C/C/C=C/C/C=C/C=C/CC
    CCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(
    =O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP
    (=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC/C=C/CC
    =CC/C=C/C=C/CCCCCC; OP(=O)(OC1C(O)C(OP(=
    O)(O)O)C(O)C(OP(=O)(O)O)C1O)OCC(COC(=O)C
    CCCCCCCCCCCCCCCC)OC(=O)CCC\C=C\C\C=C\C\C
    =C\C=C\CCCCCC; CCCCCCCCCCCCCCCCCC(=O)OCC
    (COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O
    P(=O)(O)O)O)OC(=O)CCCC=CCC=CCC=CC=CCCCCC
    C    		 (2R)-1-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,13E)-icosa-5,8,11,13-tetraenoate
    12645 A1A8J 1 C19 H20 N4 O InChI=1S/C19H20N4O/c24-19
    (10-13-4-1-2-5-14(13)11-1
    9)16-6-3-9-23(16)18-15-7-
    8-20-17(15)21-12-22-18/h1
    -2,4-5,7-8,12,16,24H,3,6,
    9-11H2,(H,20,21,22)/t16-/
    m1/s1;
    MWZDBDHLXQKPPA-MRXNPFEDSA-N    		 OC1(Cc2ccccc2C1)[CH]3CCCN3c4ncnc5[nH]ccc
    45; OC1(Cc2ccccc2C1)[C@H]3CCCN3c4ncnc5[n
    H]ccc45; c1ccc2c(c1)CC(C2)([C@H]3CCCN3c4
    c5cc[nH]c5ncn4)O; c1ccc2c(c1)CC(C2)(C3CC
    CN3c4c5cc[nH]c5ncn4)O; OC1(Cc2ccccc2C1)C
    1CCCN1c1ncnc2[NH]ccc12    		 2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-2,3-dihydro-1H-inden-2-ol
    12646 A1A8K
    CHEMBL5441662    		 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-POYBYMJQSA-N    		 c1c[nH]c2c1c(ncn2)N3CC(CC3C(=O)O)O; O[C@
    H]1C[C@@H](N(C1)c2ncnc3[nH]ccc23)C(O)=O;
    c1c[nH]c2c1c(ncn2)N3C[C@H](C[C@@H]3C(=O
    )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
    12647 A1A8L 1 C10 H14 N4 O2 InChI=1S/C10H14N4O2/c15-4
    -2-7(5-16)14-10-8-1-3-11-
    9(8)12-6-13-10/h1,3,6-7,1
    5-16H,2,4-5H2,(H2,11,12,1
    3,14)/t7-/m1/s1;
    CWUZBFNAQPKKDR-SSDOTTSWSA-N    		 c1c[nH]c2c1c(ncn2)NC(CCO)CO; OCC[CH](CO)
    Nc1ncnc2[nH]ccc12; OCCC(CO)Nc1ncnc2[NH]c
    cc21; OCC[C@H](CO)Nc1ncnc2[nH]ccc12; c1c
    [nH]c2c1c(ncn2)N[C@H](CCO)CO    		 (2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,4-diol
    12648 A1A8M 1 C10 H11 F3 N4 O InChI=1S/C10H11F3N4O/c11-
    10(12,13)3-6(4-18)17-9-7-
    1-2-14-8(7)15-5-16-9/h1-2
    ,5-6,18H,3-4H2,(H2,14,15,
    16,17)/t6-/m0/s1;
    ZWWQDFOFILZJIQ-LURJTMIESA-N    		 c1c[nH]c2c1c(ncn2)N[C@@H](CC(F)(F)F)CO;
    OC[CH](CC(F)(F)F)Nc1ncnc2[nH]ccc12; c1c[
    nH]c2c1c(ncn2)NC(CC(F)(F)F)CO; FC(F)(F)C
    C(CO)Nc1ncnc2[NH]ccc21; OC[C@H](CC(F)(F)
    F)Nc1ncnc2[nH]ccc12    		 (2S)-4,4,4-trifluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
    12649 A1A8N 4 C26 H27 N3 O4 InChI=1S/C26H27N3O4/c30-2
    2-9-8-21(24(31)27-22)29-1
    5-19-18(25(29)32)6-7-20-2
    3(19)33-16-26(20)10-12-28
    (13-11-26)14-17-4-2-1-3-5
    -17/h1-7,21H,8-16H2,(H,27
    ,30,31)/t21-/m0/s1;
    HZXUBAMXBADXJI-NRFANRHFSA-N    		 c1ccc(cc1)CN2CCC3(CC2)COc4c3ccc5c4CN(C5=
    O)C6CCC(=O)NC6=O; c1ccc(cc1)CN2CCC3(CC2)
    COc4c3ccc5c4CN(C5=O)[C@H]6CCC(=O)NC6=O;
    O=C1NC(=O)CCC1N1Cc2c3OCC4(CCN(CC4)Cc4ccc
    cc4)c3ccc2C1=O; O=C1CC[CH](N2Cc3c4OCC5(C
    CN(CC5)Cc6ccccc6)c4ccc3C2=O)C(=O)N1; O=C
    1CC[C@H](N2Cc3c4OCC5(CCN(CC5)Cc6ccccc6)c
    4ccc3C2=O)C(=O)N1    		 (3S)-3-(1'-benzyl-6-oxo-6,8-dihydro-2H,7H-spiro[furo[2,3-e]isoindole-3,4'-piperidin]-7-yl)piperidine-2,6-dione
    12650 A1A8O 1 C25 H27 Cl2 N5 O InChI=1S/C25H27Cl2N5O/c26
    -17-14-21(27)23(30-15-17)
    19-4-3-5-20-18(19)6-9-29-
    24(20)31-12-7-16(8-13-31)
    22(28)25(33)32-10-1-2-11-
    32/h3-6,9,14-16,22H,1-2,7
    -8,10-13,28H2/t22-/m0/s1;
    XHMSDQXEIBTTBE-QFIPXVFZSA-N    		 c1cc2c(ccnc2N3CCC(CC3)C(C(=O)N4CCCC4)N)c
    (c1)c5c(cc(cn5)Cl)Cl; c1cc2c(ccnc2N3CCC(
    CC3)[C@@H](C(=O)N4CCCC4)N)c(c1)c5c(cc(cn
    5)Cl)Cl; NC(C(=O)N1CCCC1)C1CCN(CC1)c1ncc
    c2c1cccc2c1ncc(Cl)cc1Cl; N[CH](C1CCN(CC1
    )c2nccc3c2cccc3c4ncc(Cl)cc4Cl)C(=O)N5CCC
    C5; N[C@@H](C1CCN(CC1)c2nccc3c2cccc3c4nc
    c(Cl)cc4Cl)C(=O)N5CCCC5    		 (2S)-2-amino-2-{1-[(5M)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one
    12651 A1A8P 1 C23 H22 Cl N5 O5 P InChI=1S/C23H21ClN5O5P/c2
    4-17-4-5-19-16(9-17)10-18
    (34-19)12-28-13-29(21-20(
    28)22(30)27-23(25)26-21)1
    1-15-3-1-2-14(8-15)6-7-35
    (31,32)33/h1-5,8-10,13H,6
    -7,11-12H2,(H4-,25,26,27,
    30,31,32,33)/p+1;
    LOKWXOGCATZPBT-UHFFFAOYSA-O    		 c1cc(cc(c1)Cn2c[n+](c3c2N=C(NC3=O)N)Cc4c
    c5cc(ccc5o4)Cl)CCP(=O)(O)O; NC1=Nc2n(Cc3
    cccc(CC[P](O)(O)=O)c3)c[n+](Cc4oc5ccc(Cl
    )cc5c4)c2C(=O)N1; O=P(O)(O)CCc1cccc(c1)C
    n1c[n+](Cc2cc3cc(Cl)ccc3o2)c2C(=O)NC(N)=
    Nc21    		 2-[3-[[2-azanyl-7-[(5-chloranyl-1-benzofuran-2-yl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]methyl]phenyl]ethylphosphonic acid
    12652 A1A8R 26 C41 H82 N2 O6 P InChI=1S/C41H81N2O6P/c1-6
    -8-10-12-14-16-18-20-21-2
    3-25-27-29-31-33-35-41(45
    )42-39(38-49-50(46,47)48-
    37-36-43(3,4)5)40(44)34-3
    2-30-28-26-24-22-19-17-15
    -13-11-9-7-2/h20-21,32,34
    ,39-40,44H,6-19,22-31,33,
    35-38H2,1-5H3,(H-,42,45,4
    6,47)/p+1/b21-20-,34-32+/
    t39-,40+/m0/s1;
    NBEADXWAAWCCDG-QDDWGVBQSA-O    		 C[N+](C)(C)CCOP(O)(=O)OCC(NC(=O)CCCCCCC/
    C=C\CCCCCCCC)C(O)\C=C\CCCCCCCCCCCCC; CCC
    CCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC
    [N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC; CC
    CCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C
    )C)NC(=O)CCCCCCCC=CCCCCCCCC)O; CCCCCCCCC
    CCCC\C=C\[C@@H](O)[C@H](CO[P](O)(=O)OCC[
    N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC; C
    CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O
    CC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC
    )O    		 N-oleoyl-D-erythro-sphingosylphosphorylcholine;
    N-(9Z-octadecenoyl)-sphing-4-enine-1-phosphocholine;
    N-Oleoylsphingomyelin
    12653 A1A8T 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-4(2)
    6(3,7)5(8)9/h4H,7H2,1-3H3
    ,(H,8,9)/t6-/m0/s1;
    GPYTYOMSQHBYTK-LURJTMIESA-N    		 CC(C)C(C)(C(=O)O)N; CC(C)[C@](C)(N)C(O)=
    O; CC(C)C(C)(N)C(=O)O; CC(C)[C@@](C)(C(=
    O)O)N; CC(C)[C](C)(N)C(O)=O    		 3-methyl-L-isovaline
    12654 A1A8U 2 C22 H23 F2 N3 O3 InChI=1S/C22H23F2N3O3/c1-
    25-17-7-10-22(12-16(23)24
    )9-6-13-4-2-3-5-14(13)20(
    22)27(17)26-11-8-15(28)19
    (29)18(26)21(25)30/h2-5,8
    ,11,16-17,20,29H,6-7,9-10
    ,12H2,1H3/t17-,20+,22+/m0
    /s1;
    LMCZKNOBXDZFOL-UCNVEGJOSA-N    		 CN1C2CCC3(CCc4ccccc4C3N2N5C=CC(=O)C(=C5C
    1=O)O)CC(F)F; CN1[CH]2CC[C]3(CCc4ccccc4[
    CH]3N2N5C=CC(=O)C(=C5C1=O)O)CC(F)F; CN1[
    C@@H]2CC[C@]3(CCc4ccccc4[C@H]3N2N5C=CC(=
    O)C(=C5C1=O)O)CC(F)F; FC(F)CC12CCc3ccccc
    3C2N2N3C=CC(=O)C(O)=C3C(=O)N(C)C2CC1    		 (2aS,4aR,10bS,11S,12R)-4a-(2,2-difluoroethyl)-16-hydroxy-2-methyl-2,2a,3,4,4a,5,6,10b-octahydrobenzo[h]pyrido[1',2':1,6][1,2,4]triazino[2,3-a]quinoline-1,15-dione
    12655 A1A8V 6 C12 H17 N2 O7 P InChI=1S/C12H17N2O7P/c1-3
    -10(12(16)17)14-5-9-8(6-2
    1-22(18,19)20)4-13-7(2)11
    (9)15/h4,15H,3,5-6H2,1-2H
    3,(H,16,17)(H2,18,19,20)/
    b14-10-;
    MCYPVVOCEWZTOC-UVTDQMKNSA-N    		 Oc1c(C\N=C(\CC)C(=O)O)c(cnc1C)COP(=O)(O)
    O; CCC(=NCc1c(cnc(c1O)C)COP(=O)(O)O)C(=O
    )O; CCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C
    (O)=O; CC/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)
    O)/C(=O)O    		 (2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]butanoic acid
    12656 A1A8W 1 C12 H16 N4 O InChI=1S/C12H16N4O/c17-6-
    10(8-2-1-3-8)16-12-9-4-5-
    13-11(9)14-7-15-12/h4-5,7
    -8,10,17H,1-3,6H2,(H2,13,
    14,15,16)/t10-/m1/s1;
    VYDQAXUNXQPLAN-SNVBAGLBSA-N    		 c1c[nH]c2c1c(ncn2)NC(CO)C3CCC3; OC[C@@H]
    (Nc1ncnc2[nH]ccc12)C3CCC3; c1c[nH]c2c1c(
    ncn2)N[C@H](CO)C3CCC3; OC[CH](Nc1ncnc2[n
    H]ccc12)C3CCC3; OCC(Nc1ncnc2[NH]ccc21)C1
    CCC1    		 (2S)-2-cyclobutyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
    12657 A1A8X 1 C11 H14 N4 O InChI=1S/C11H14N4O/c16-9-
    3-1-2-8(9)15-11-7-4-5-12-
    10(7)13-6-14-11/h4-6,8-9,
    16H,1-3H2,(H2,12,13,14,15
    )/t8-,9-/m0/s1;
    JREHIIGFZSIFKV-IUCAKERBSA-N    		 c1c[nH]c2c1c(ncn2)NC3CCCC3O; O[C@H]1CCC[
    C@@H]1Nc2ncnc3[nH]ccc23; OC1CCCC1Nc1ncnc
    2[NH]ccc21; c1c[nH]c2c1c(ncn2)N[C@H]3CCC
    [C@@H]3O; O[CH]1CCC[CH]1Nc2ncnc3[nH]ccc2
    3    		 (1S,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol
    12658 A1A8Z 1 C15 H15 F N4 O InChI=1S/C15H15FN4O/c16-1
    1-3-1-10(2-4-11)7-12(8-21
    )20-15-13-5-6-17-14(13)18
    -9-19-15/h1-6,9,12,21H,7-
    8H2,(H2,17,18,19,20)/t12-
    /m1/s1;
    NONWZFNTVFFCMW-GFCCVEGCSA-N    		 OC[CH](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23; O
    C[C@@H](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23;
    c1cc(ccc1C[C@H](CO)Nc2c3cc[nH]c3ncn2)F;
    c1cc(ccc1CC(CO)Nc2c3cc[nH]c3ncn2)F; Fc1c
    cc(cc1)CC(CO)Nc1ncnc2[NH]ccc21    		 (2R)-3-(4-fluorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12659 A1A90 1 C17 H20 N4 O InChI=1S/C17H20N4O/c1-11-
    3-4-13(7-12(11)2)8-14(9-2
    2)21-17-15-5-6-18-16(15)1
    9-10-20-17/h3-7,10,14,22H
    ,8-9H2,1-2H3,(H2,18,19,20
    ,21)/t14-/m0/s1;
    UNNCCYZUZPXKGK-AWEZNQCLSA-N    		 Cc1ccc(cc1C)C[C@@H](CO)Nc2c3cc[nH]c3ncn2
    ; Cc1ccc(C[CH](CO)Nc2ncnc3[nH]ccc23)cc1C
    ; Cc1ccc(cc1C)CC(CO)Nc1ncnc2[NH]ccc21; C
    c1ccc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cc1C;
    Cc1ccc(cc1C)CC(CO)Nc2c3cc[nH]c3ncn2    		 (2S)-3-(3,4-dimethylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12660 A1A91 1 C17 H20 N4 O InChI=1S/C17H20N4O/c1-11-
    3-4-13(7-12(11)2)8-14(9-2
    2)21-17-15-5-6-18-16(15)1
    9-10-20-17/h3-7,10,14,22H
    ,8-9H2,1-2H3,(H2,18,19,20
    ,21)/t14-/m1/s1;
    UNNCCYZUZPXKGK-CQSZACIVSA-N    		 Cc1ccc(C[CH](CO)Nc2ncnc3[nH]ccc23)cc1C;
    Cc1ccc(C[C@H](CO)Nc2ncnc3[nH]ccc23)cc1C;
    Cc1ccc(cc1C)CC(CO)Nc1ncnc2[NH]ccc21; Cc
    1ccc(cc1C)CC(CO)Nc2c3cc[nH]c3ncn2; Cc1cc
    c(cc1C)C[C@H](CO)Nc2c3cc[nH]c3ncn2    		 (2R)-3-(3,4-dimethylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12661 A1A92 1 C11 H14 N4 O InChI=1S/C11H14N4O/c16-6-
    8-2-1-5-15(8)11-9-3-4-12-
    10(9)13-7-14-11/h3-4,7-8,
    16H,1-2,5-6H2,(H,12,13,14
    )/t8-/m0/s1;
    VOENIPBLZDNSJO-QMMMGPOBSA-N    		 c1c[nH]c2c1c(ncn2)N3CCC[C@H]3CO; OCC1CCC
    N1c1ncnc2[NH]ccc12; OC[CH]1CCCN1c2ncnc3[
    nH]ccc23; OC[C@@H]1CCCN1c2ncnc3[nH]ccc23
    ; c1c[nH]c2c1c(ncn2)N3CCCC3CO    		 [(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
    12662 A1A93 1 C15 H15 I N4 O InChI=1S/C15H15IN4O/c16-1
    1-3-1-10(2-4-11)7-12(8-21
    )20-15-13-5-6-17-14(13)18
    -9-19-15/h1-6,9,12,21H,7-
    8H2,(H2,17,18,19,20)/t12-
    /m1/s1;
    PKRIPSANROCQGA-GFCCVEGCSA-N    		 c1cc(ccc1C[C@H](CO)Nc2c3cc[nH]c3ncn2)I;
    OC[CH](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23; I
    c1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21; OC[C@
    @H](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23; c1cc
    (ccc1CC(CO)Nc2c3cc[nH]c3ncn2)I    		 (2R)-3-(4-iodophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12663 A1A94 1 C15 H15 I N4 O InChI=1S/C15H15IN4O/c16-1
    1-3-1-10(2-4-11)7-12(8-21
    )20-15-13-5-6-17-14(13)18
    -9-19-15/h1-6,9,12,21H,7-
    8H2,(H2,17,18,19,20)/t12-
    /m0/s1;
    PKRIPSANROCQGA-LBPRGKRZSA-N    		 OC[CH](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23; I
    c1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21; OC[C@
    H](Cc1ccc(I)cc1)Nc2ncnc3[nH]ccc23; c1cc(
    ccc1CC(CO)Nc2c3cc[nH]c3ncn2)I; c1cc(ccc1
    C[C@@H](CO)Nc2c3cc[nH]c3ncn2)I    		 (2S)-3-(4-iodophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12664 A1A95 1 C10 H12 N4 O InChI=1S/C10H12N4O/c15-5-
    10(2-3-10)14-9-7-1-4-11-8
    (7)12-6-13-9/h1,4,6,15H,2
    -3,5H2,(H2,11,12,13,14);
    BEINQKYPBJXBBZ-UHFFFAOYSA-N    		 OCC1(CC1)Nc1ncnc2[NH]ccc21; c1c[nH]c2c1c
    (ncn2)NC3(CC3)CO; OCC1(CC1)Nc2ncnc3[nH]c
    cc23    		 {1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopropyl}methanol
    12665 A1A96 1 C15 H22 N4 O InChI=1S/C15H22N4O/c20-9-
    12(8-11-4-2-1-3-5-11)19-1
    5-13-6-7-16-14(13)17-10-1
    8-15/h6-7,10-12,20H,1-5,8
    -9H2,(H2,16,17,18,19)/t12
    -/m1/s1;
    KYAYVUXAWNTPBH-GFCCVEGCSA-N    		 OC[C@@H](CC1CCCCC1)Nc2ncnc3[nH]ccc23; c1
    c[nH]c2c1c(ncn2)N[C@H](CC3CCCCC3)CO; OCC
    (CC1CCCCC1)Nc1ncnc2[NH]ccc21; OC[CH](CC1
    CCCCC1)Nc2ncnc3[nH]ccc23; c1c[nH]c2c1c(n
    cn2)NC(CC3CCCCC3)CO    		 (2R)-3-cyclohexyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12666 A1A97 1 C14 H20 N4 O InChI=1S/C14H20N4O/c19-8-
    11(7-10-3-1-2-4-10)18-14-
    12-5-6-15-13(12)16-9-17-1
    4/h5-6,9-11,19H,1-4,7-8H2
    ,(H2,15,16,17,18)/t11-/m0
    /s1;
    AFFQKUXRBCCIQK-NSHDSACASA-N    		 c1c[nH]c2c1c(ncn2)NC(CC3CCCC3)CO; OC[CH]
    (CC1CCCC1)Nc2ncnc3[nH]ccc23; OCC(CC1CCCC
    1)Nc1ncnc2[NH]ccc21; c1c[nH]c2c1c(ncn2)N
    [C@@H](CC3CCCC3)CO; OC[C@H](CC1CCCC1)Nc2
    ncnc3[nH]ccc23    		 (2S)-3-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12667 A1A98 1 C12 H16 N4 O InChI=1S/C12H16N4O/c17-7-
    12(4-1-2-5-12)16-11-9-3-6
    -13-10(9)14-8-15-11/h3,6,
    8,17H,1-2,4-5,7H2,(H2,13,
    14,15,16);
    WBNKWKYRGAWNJC-UHFFFAOYSA-N    		 OCC1(CCCC1)Nc1ncnc2[NH]ccc21; c1c[nH]c2c
    1c(ncn2)NC3(CCCC3)CO; OCC1(CCCC1)Nc2ncnc
    3[nH]ccc23    		 {1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentyl}methanol
    12668 A1A99 1 C11 H16 N4 O InChI=1S/C11H16N4O/c1-3-1
    1(2,6-16)15-10-8-4-5-12-9
    (8)13-7-14-10/h4-5,7,16H,
    3,6H2,1-2H3,(H2,12,13,14,
    15)/t11-/m1/s1;
    NVFKJHHFCTUHFU-LLVKDONJSA-N    		 CCC(C)(CO)Nc1c2cc[nH]c2ncn1; CC[C](C)(CO
    )Nc1ncnc2[nH]ccc12; CC(CC)(CO)Nc1ncnc2[N
    H]ccc21; CC[C@](C)(CO)Nc1c2cc[nH]c2ncn1;
    CC[C@](C)(CO)Nc1ncnc2[nH]ccc12    		 (2R)-2-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
    12669 A1A9A 1 C17 H18 N4 O InChI=1S/C17H18N4O/c22-15
    (12-5-2-1-3-6-12)14-7-4-1
    0-21(14)17-13-8-9-18-16(1
    3)19-11-20-17/h1-3,5-6,8-
    9,11,14-15,22H,4,7,10H2,(
    H,18,19,20)/t14-,15-/m1/s
    1;
    SHCVMALSKXBREE-HUUCEWRRSA-N    		 c1ccc(cc1)C(C2CCCN2c3c4cc[nH]c4ncn3)O; O
    [CH]([CH]1CCCN1c2ncnc3[nH]ccc23)c4ccccc4
    ; OC(C1CCCN1c1ncnc2[NH]ccc12)c1ccccc1; c
    1ccc(cc1)[C@H]([C@H]2CCCN2c3c4cc[nH]c4nc
    n3)O; O[C@@H]([C@H]1CCCN1c2ncnc3[nH]ccc2
    3)c4ccccc4    		 (R)-phenyl[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
    12670 A1A9B 14 C33 H38 N6 O10 InChI=1S/C33H38N6O10/c1-4
    -11-35-30(46)25-27(43)33(
    49)19-8-6-7-17(24(19)39-3
    2(33)48)18-12-16(9-10-22(
    18)40)13-20(37-31(47)26(4
    2)15(3)5-2)28(44)36-21(14
    -23(34)41)29(45)38-25/h4,
    6-12,15,20-21,25,27,40,43
    ,49H,5,13-14H2,1-3H3,(H2,
    34,41)(H,35,46)(H,36,44)(
    H,37,47)(H,38,45)(H,39,48
    )/b11-4-/t15-,20+,21+,25+
    ,27-,33+/m1/s1;
    ZIAXNZCTODBCKW-NKGUOCGVSA-N    		 CC[CH](C)C(=O)C(=O)N[CH]1Cc2ccc(O)c(c2)c
    3cccc4c3NC(=O)[C]4(O)[CH](O)[CH](NC(=O)[
    CH](CC(N)=O)NC1=O)C(=O)NC=CC; CC[C@@H](C
    )C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)c3cccc4c
    3NC(=O)[C@@]4(O)[C@H](O)[C@H](NC(=O)[C@H
    ](CC(N)=O)NC1=O)C(=O)N\C=C/C; CC[C@@H](C
    )C(=O)C(=O)N[C@H]1Cc2ccc(c(c2)-c3cccc4c3
    NC(=O)[C@]4([C@@H]([C@H](NC(=O)[C@@H](NC
    1=O)CC(=O)N)C(=O)N/C=C\C)O)O)O; CCC(C)C(
    =O)C(=O)NC1Cc2ccc(c(c2)-c3cccc4c3NC(=O)C
    4(C(C(NC(=O)C(NC1=O)CC(=O)N)C(=O)NC=CC)O
    )O)O    		 (10S,11R,12S,15S,18S)-15-(2-amino-2-oxoethyl)-10,11,23-trihydroxy-18-{[(3R)-3-methyl-2-oxopentanoyl]amino}-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0(2,7).0(6,10)]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide
    12671 A1A9D 1 C12 H16 N4 O InChI=1S/C12H16N4O/c1-8-3
    -5-16(10(8)6-17)12-9-2-4-
    13-11(9)14-7-15-12/h2,4,7
    -8,10,17H,3,5-6H2,1H3,(H,
    13,14,15)/t8-,10+/m0/s1;
    GLBJAWVQVVRTCU-WCBMZHEXSA-N    		 OCC1C(C)CCN1c1ncnc2[NH]ccc12; C[CH]1CCN(
    [CH]1CO)c2ncnc3[nH]ccc23; CC1CCN(C1CO)c2
    c3cc[nH]c3ncn2; C[C@H]1CCN([C@@H]1CO)c2c
    3cc[nH]c3ncn2; C[C@H]1CCN([C@@H]1CO)c2nc
    nc3[nH]ccc23    		 [(2S,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
    12672 A1A9E 1 C12 H16 N4 O2 InChI=1S/C12H16N4O2/c1-18
    -9-4-8(6-17)16(5-9)12-10-
    2-3-13-11(10)14-7-15-12/h
    2-3,7-9,17H,4-6H2,1H3,(H,
    13,14,15)/t8-,9-/m1/s1;
    HAQVFYLLVMIUKD-RKDXNWHRSA-N    		 CO[C@@H]1C[C@H](CO)N(C1)c2ncnc3[nH]ccc23
    ; COC1CC(N(C1)c2c3cc[nH]c3ncn2)CO; OCC1C
    C(CN1c1ncnc2[NH]ccc12)OC; CO[CH]1C[CH](C
    O)N(C1)c2ncnc3[nH]ccc23; CO[C@@H]1C[C@@H
    ](N(C1)c2c3cc[nH]c3ncn2)CO    		 [(2R,4R)-4-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
    12673 A1A9F 1 C13 H16 N6 O InChI=1S/C13H16N6O/c1-19-
    6-9(5-17-19)4-10(7-20)18-
    13-11-2-3-14-12(11)15-8-1
    6-13/h2-3,5-6,8,10,20H,4,
    7H2,1H3,(H2,14,15,16,18)/
    t10-/m0/s1;
    DWLKZDIBCSKBHA-JTQLQIEISA-N    		 Cn1cc(cn1)CC(CO)Nc2c3cc[nH]c3ncn2; Cn1cc
    (cn1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2; Cn1cc
    (C[CH](CO)Nc2ncnc3[nH]ccc23)cn1; Cn1cc(C
    C(Nc2ncnc3[NH]ccc32)CO)cn1; Cn1cc(C[C@@H
    ](CO)Nc2ncnc3[nH]ccc23)cn1    		 (2S)-3-(1-methyl-1H-pyrazol-4-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12674 A1A9G 1 C12 H16 N4 O3 InChI=1S/C12H16N4O3/c17-6
    -8(5-10-18-3-4-19-10)16-1
    2-9-1-2-13-11(9)14-7-15-1
    2/h1-2,7-8,10,17H,3-6H2,(
    H2,13,14,15,16)/t8-/m0/s1;
    KWDGFLYGMXPXHM-QMMMGPOBSA-N    		 c1c[nH]c2c1c(ncn2)N[C@@H](CC3OCCO3)CO; O
    C[C@H](CC1OCCO1)Nc2ncnc3[nH]ccc23; OCC(N
    c1ncnc2[NH]ccc12)CC1OCCO1; OC[CH](CC1OCC
    O1)Nc2ncnc3[nH]ccc23; c1c[nH]c2c1c(ncn2)
    NC(CC3OCCO3)CO    		 (2S)-3-(1,3-dioxolan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12675 A1A9H 1 C12 H12 N4 O2 InChI=1S/C12H12N4O2/c17-6
    -9(10-2-1-5-18-10)16-12-8
    -3-4-13-11(8)14-7-15-12/h
    1-5,7,9,17H,6H2,(H2,13,14
    ,15,16)/t9-/m1/s1;
    NWBDPODRKACLGA-SECBINFHSA-N    		 c1cc(oc1)C(CO)Nc2c3cc[nH]c3ncn2; OC[C@@H
    ](Nc1ncnc2[nH]ccc12)c3occc3; OCC(Nc1ncnc
    2[NH]ccc12)c1ccco1; OC[CH](Nc1ncnc2[nH]c
    cc12)c3occc3; c1cc(oc1)[C@@H](CO)Nc2c3cc
    [nH]c3ncn2    		 (2R)-2-(furan-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
    12676 A1A9I 1 C13 H18 N4 O2 InChI=1S/C13H18N4O2/c18-7
    -9(6-10-2-1-5-19-10)17-13
    -11-3-4-14-12(11)15-8-16-
    13/h3-4,8-10,18H,1-2,5-7H
    2,(H2,14,15,16,17)/t9-,10
    +/m0/s1;
    JGNSONCTDXQGSQ-VHSXEESVSA-N    		 c1c[nH]c2c1c(ncn2)NC(CC3CCCO3)CO; OC[C@H
    ](C[C@H]1CCCO1)Nc2ncnc3[nH]ccc23; c1c[nH
    ]c2c1c(ncn2)N[C@@H](C[C@H]3CCCO3)CO; OC[
    CH](C[CH]1CCCO1)Nc2ncnc3[nH]ccc23; OCC(N
    c1ncnc2[NH]ccc12)CC1CCCO1    		 (2S)-3-[(2R)-oxolan-2-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12677 A1A9J 1 C12 H16 N4 O InChI=1S/C12H16N4O/c17-6-
    9(5-8-1-2-8)16-12-10-3-4-
    13-11(10)14-7-15-12/h3-4,
    7-9,17H,1-2,5-6H2,(H2,13,
    14,15,16)/t9-/m0/s1;
    RSZKCQYHVPKSDN-VIFPVBQESA-N    		 c1c[nH]c2c1c(ncn2)NC(CC3CC3)CO; c1c[nH]c
    2c1c(ncn2)N[C@@H](CC3CC3)CO; OC[C@H](CC1
    CC1)Nc2ncnc3[nH]ccc23; OCC(CC1CC1)Nc1ncn
    c2[NH]ccc21; OC[CH](CC1CC1)Nc2ncnc3[nH]c
    cc23    		 (2S)-3-cyclopropyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12678 A1A9K 1 C13 H16 N4 O InChI=1S/C13H16N4O/c18-10
    -2-1-8-4-6-17(11(8)10)13-
    9-3-5-14-12(9)15-7-16-13/
    h3,5,7-8,10-11,18H,1-2,4,
    6H2,(H,14,15,16)/t8-,10+,
    11+/m1/s1;
    HFJBSPXTGIAUDA-MIMYLULJSA-N    		 c1c[nH]c2c1c(ncn2)N3CCC4C3C(CC4)O; c1c[n
    H]c2c1c(ncn2)N3CC[C@@H]4[C@H]3[C@H](CC4)
    O; O[CH]1CC[CH]2CCN([CH]12)c3ncnc4[nH]cc
    c34; O[C@H]1CC[C@@H]2CCN([C@H]12)c3ncnc4
    [nH]ccc34; OC1CCC2CCN(c3ncnc4[NH]ccc34)C
    12    		 (3aR,6S,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol
    12679 A1A9L 1 C13 H18 N4 O2 InChI=1S/C13H18N4O2/c18-6
    -10(5-9-2-4-19-7-9)17-13-
    11-1-3-14-12(11)15-8-16-1
    3/h1,3,8-10,18H,2,4-7H2,(
    H2,14,15,16,17)/t9-,10+/m
    1/s1;
    IQSKJCULNBRZEE-ZJUUUORDSA-N    		 OCC(Nc1ncnc2[NH]ccc12)CC1CCOC1; OC[C@H](
    C[C@H]1CCOC1)Nc2ncnc3[nH]ccc23; c1c[nH]c
    2c1c(ncn2)NC(CC3CCOC3)CO; c1c[nH]c2c1c(n
    cn2)N[C@@H](C[C@H]3CCOC3)CO; OC[CH](C[CH
    ]1CCOC1)Nc2ncnc3[nH]ccc23    		 (2S)-3-[(3S)-oxolan-3-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12680 A1A9M 1 C13 H18 N4 O InChI=1S/C13H18N4O/c1-2-1
    1(18)10-4-3-7-17(10)13-9-
    5-6-14-12(9)15-8-16-13/h5
    -6,8,10-11,18H,2-4,7H2,1H
    3,(H,14,15,16)/t10-,11-/m
    1/s1;
    TZOYIYWBSDLREJ-GHMZBOCLSA-N    		 CC[CH](O)[CH]1CCCN1c2ncnc3[nH]ccc23; CCC
    (O)C1CCCN1c1ncnc2[NH]ccc12; CCC(C1CCCN1c
    2c3cc[nH]c3ncn2)O; CC[C@@H](O)[C@H]1CCCN
    1c2ncnc3[nH]ccc23; CC[C@H]([C@H]1CCCN1c2
    c3cc[nH]c3ncn2)O    		 (1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol
    12681 A1A9N 1 C12 H18 N4 O InChI=1S/C12H18N4O/c1-4-9
    (12(2,3)17)16-11-8-5-6-13
    -10(8)14-7-15-11/h5-7,9,1
    7H,4H2,1-3H3,(H2,13,14,15
    ,16)/t9-/m1/s1;
    GNZPGGWINUDORD-SECBINFHSA-N    		 CC[CH](Nc1ncnc2[nH]ccc12)C(C)(C)O; CCC(C
    (C)(C)O)Nc1c2cc[nH]c2ncn1; CC[C@@H](Nc1n
    cnc2[nH]ccc12)C(C)(C)O; CC[C@H](C(C)(C)O
    )Nc1c2cc[nH]c2ncn1; CC(C)(O)C(CC)Nc1ncnc
    2[NH]ccc21    		 (3R)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pentan-2-ol
    12682 A1A9O 1 C16 H18 N4 O InChI=1S/C16H18N4O/c1-11(
    12-5-3-2-4-6-12)14(9-21)2
    0-16-13-7-8-17-15(13)18-1
    0-19-16/h2-8,10-11,14,21H
    ,9H2,1H3,(H2,17,18,19,20)
    /t11-,14-/m1/s1;
    AHOXEMKEBHVLHJ-BXUZGUMPSA-N    		 C[C@@H]([C@@H](CO)Nc1ncnc2[nH]ccc12)c3cc
    ccc3; CC(c1ccccc1)C(CO)Nc1ncnc2[NH]ccc21
    ; CC(c1ccccc1)C(CO)Nc2c3cc[nH]c3ncn2; C[
    C@H](c1ccccc1)[C@@H](CO)Nc2c3cc[nH]c3ncn
    2; C[CH]([CH](CO)Nc1ncnc2[nH]ccc12)c3ccc
    cc3    		 (2S,3R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
    12683 A1A9P 1 C25 H31 Br N6 O InChI=1S/C25H31BrN6O/c1-1
    6-17(2)32(20-7-5-19(26)6-
    8-20)24-21(16)23(28-15-29
    -24)30-13-9-18(10-14-30)2
    2(27)25(33)31-11-3-4-12-3
    1/h5-8,15,18,22H,3-4,9-14
    ,27H2,1-2H3/t22-/m0/s1;
    TVTOXROCVZMGPW-QFIPXVFZSA-N    		 Cc1n(c2ccc(Br)cc2)c3ncnc(N4CCC(CC4)[C@H]
    (N)C(=O)N5CCCC5)c3c1C; Cc1n(c2ccc(Br)cc2
    )c3ncnc(N4CCC(CC4)[CH](N)C(=O)N5CCCC5)c3
    c1C; Cc1c(n(c2c1c(ncn2)N3CCC(CC3)[C@@H](
    C(=O)N4CCCC4)N)c5ccc(cc5)Br)C; Cc1c(n(c2
    c1c(ncn2)N3CCC(CC3)C(C(=O)N4CCCC4)N)c5cc
    c(cc5)Br)C; NC(C(=O)N1CCCC1)C1CCN(CC1)c1
    ncnc2c1c(C)c(C)n2c1ccc(Br)cc1    		 (2S)-2-amino-2-{1-[7-(4-bromophenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one
    12684 A1A9Q 1 C11 H17 N5 O InChI=1S/C11H17N5O/c1-16(
    2)5-8(6-17)15-11-9-3-4-12
    -10(9)13-7-14-11/h3-4,7-8
    ,17H,5-6H2,1-2H3,(H2,12,1
    3,14,15)/t8-/m0/s1;
    OWZKDXWEDOYBSA-QMMMGPOBSA-N    		 CN(C)C[C@@H](CO)Nc1c2cc[nH]c2ncn1; CN(C)
    C[CH](CO)Nc1ncnc2[nH]ccc12; CN(C)C[C@@H]
    (CO)Nc1ncnc2[nH]ccc12; CN(C)CC(CO)Nc1ncn
    c2[NH]ccc21; CN(C)CC(CO)Nc1c2cc[nH]c2ncn
    1    		 (2S)-3-(dimethylamino)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12685 A1A9R 1 C12 H13 N5 O S InChI=1S/C12H13N5OS/c18-6
    -8(5-10-13-3-4-19-10)17-1
    2-9-1-2-14-11(9)15-7-16-1
    2/h1-4,7-8,18H,5-6H2,(H2,
    14,15,16,17)/t8-/m0/s1;
    VOXUMPLFLCOCJT-QMMMGPOBSA-N    		 OCC(Nc1ncnc2[NH]ccc12)Cc1nccs1; c1c[nH]c
    2c1c(ncn2)NC(Cc3nccs3)CO; c1c[nH]c2c1c(n
    cn2)N[C@@H](Cc3nccs3)CO; OC[C@H](Cc1sccn
    1)Nc2ncnc3[nH]ccc23; OC[CH](Cc1sccn1)Nc2
    ncnc3[nH]ccc23    		 (2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-2-yl)propan-1-ol
    12686 A1A9S 1 C16 H18 N4 O InChI=1S/C16H18N4O/c1-11-
    4-2-3-5-12(11)8-13(9-21)2
    0-16-14-6-7-17-15(14)18-1
    0-19-16/h2-7,10,13,21H,8-
    9H2,1H3,(H2,17,18,19,20)/
    t13-/m1/s1;
    MNBIKBPOZXHABD-CYBMUJFWSA-N    		 Cc1ccccc1CC(CO)Nc2c3cc[nH]c3ncn2; Cc1ccc
    cc1C[CH](CO)Nc2ncnc3[nH]ccc23; Cc1ccccc1
    CC(CO)Nc1ncnc2[NH]ccc21; Cc1ccccc1C[C@H]
    (CO)Nc2ncnc3[nH]ccc23; Cc1ccccc1C[C@H](C
    O)Nc2c3cc[nH]c3ncn2    		 (2R)-3-(2-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12687 A1A9T 2 C11 H14 N4 O InChI=1S/C11H14N4O/c16-6-
    11(3-1-4-11)15-10-8-2-5-1
    2-9(8)13-7-14-10/h2,5,7,1
    6H,1,3-4,6H2,(H2,12,13,14
    ,15);
    VIJTZDMICNLQTB-UHFFFAOYSA-N    		 OCC1(CCC1)Nc2ncnc3[nH]ccc23; c1c[nH]c2c1
    c(ncn2)NC3(CCC3)CO; OCC1(CCC1)Nc1ncnc2[N
    H]ccc21    		 {1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}methanol
    12688 A1A9U 1 C16 H18 N4 O InChI=1S/C16H18N4O/c1-11-
    3-2-4-12(7-11)8-13(9-21)2
    0-16-14-5-6-17-15(14)18-1
    0-19-16/h2-7,10,13,21H,8-
    9H2,1H3,(H2,17,18,19,20)/
    t13-/m1/s1;
    YJHZYAPSRHYURN-CYBMUJFWSA-N    		 Cc1cccc(C[CH](CO)Nc2ncnc3[nH]ccc23)c1; C
    c1cccc(c1)CC(CO)Nc2c3cc[nH]c3ncn2; Cc1cc
    cc(c1)C[C@H](CO)Nc2c3cc[nH]c3ncn2; Cc1cc
    cc(C[C@H](CO)Nc2ncnc3[nH]ccc23)c1; Cc1cc
    cc(c1)CC(CO)Nc1ncnc2[NH]ccc21    		 (2R)-3-(3-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12689 A1A9V 1 C14 H21 N5 O InChI=1S/C14H21N5O/c20-9-
    11(8-19-6-2-1-3-7-19)18-1
    4-12-4-5-15-13(12)16-10-1
    7-14/h4-5,10-11,20H,1-3,6
    -9H2,(H2,15,16,17,18)/t11
    -/m0/s1;
    YEEGJHOSBGROQX-NSHDSACASA-N    		 c1c[nH]c2c1c(ncn2)N[C@@H](CN3CCCCC3)CO;
    OC[CH](CN1CCCCC1)Nc2ncnc3[nH]ccc23; c1c[
    nH]c2c1c(ncn2)NC(CN3CCCCC3)CO; OCC(Nc1nc
    nc2[NH]ccc21)CN1CCCCC1; OC[C@H](CN1CCCCC
    1)Nc2ncnc3[nH]ccc23    		 (2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12690 A1A9W 1 C12 H16 N4 O2 InChI=1S/C12H16N4O2/c17-5
    -10(8-2-4-18-6-8)16-12-9-
    1-3-13-11(9)14-7-15-12/h1
    ,3,7-8,10,17H,2,4-6H2,(H2
    ,13,14,15,16)/t8-,10+/m0/
    s1;
    YNRBKYBYOYEORY-WCBMZHEXSA-N    		 c1c[nH]c2c1c(ncn2)NC(CO)C3CCOC3; OC[C@@H
    ](Nc1ncnc2[nH]ccc12)[C@H]3CCOC3; OCC(Nc1
    ncnc2[NH]ccc12)C1CCOC1; OC[CH](Nc1ncnc2[
    nH]ccc12)[CH]3CCOC3; c1c[nH]c2c1c(ncn2)N
    [C@H](CO)[C@H]3CCOC3    		 (2S)-2-[(3R)-oxolan-3-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
    12691 A1A9X 1 C12 H14 N4 O InChI=1S/C12H14N4O/c17-6-
    12-3-8(4-12)5-16(12)11-9-
    1-2-13-10(9)14-7-15-11/h1
    -2,7-8,17H,3-6H2,(H,13,14
    ,15)/t8-,12+;
    PLQVMDMZXURVBG-LYWQIFSTSA-N    		 OCC12CC(CN1c3ncnc4[nH]ccc34)C2; c1c[nH]c
    2c1c(ncn2)N3CC4CC3(C4)CO; OCC12CC(C1)CN2
    c1ncnc2[NH]ccc12    		 [(1s,4s)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol
    12692 A1A9Y 1 C16 H18 N4 O InChI=1S/C16H18N4O/c1-11-
    2-4-12(5-3-11)8-13(9-21)2
    0-16-14-6-7-17-15(14)18-1
    0-19-16/h2-7,10,13,21H,8-
    9H2,1H3,(H2,17,18,19,20)/
    t13-/m1/s1;
    KEMVPXFZWONPAH-CYBMUJFWSA-N    		 Cc1ccc(cc1)C[C@H](CO)Nc2c3cc[nH]c3ncn2;
    Cc1ccc(C[CH](CO)Nc2ncnc3[nH]ccc23)cc1; C
    c1ccc(C[C@H](CO)Nc2ncnc3[nH]ccc23)cc1; C
    c1ccc(cc1)CC(CO)Nc2c3cc[nH]c3ncn2; Cc1cc
    c(cc1)CC(CO)Nc1ncnc2[NH]ccc21    		 (2R)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12693 A1A9Z 1 C16 H18 N4 O InChI=1S/C16H18N4O/c1-11-
    2-4-12(5-3-11)8-13(9-21)2
    0-16-14-6-7-17-15(14)18-1
    0-19-16/h2-7,10,13,21H,8-
    9H2,1H3,(H2,17,18,19,20)/
    t13-/m0/s1;
    KEMVPXFZWONPAH-ZDUSSCGKSA-N    		 Cc1ccc(C[CH](CO)Nc2ncnc3[nH]ccc23)cc1; C
    c1ccc(C[C@@H](CO)Nc2ncnc3[nH]ccc23)cc1;
    Cc1ccc(cc1)CC(CO)Nc2c3cc[nH]c3ncn2; Cc1c
    cc(cc1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2; Cc1
    ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21    		 (2S)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
    12694 A1AA0 2 C28 H28 F3 N5 O3 InChI=1S/C28H28F3N5O3/c1-
    14(2)8-22(35(3)25(37)21-9
    -16-18(29)10-19(30)23(31)
    24(16)33-21)26(38)36-13-2
    8(11-15(36)12-32)17-6-4-5
    -7-20(17)34-27(28)39/h4-7
    ,9-10,12,14-15,22,32-33H,
    8,11,13H2,1-3H3,(H,34,39)
    /b32-12+/t15-,22+,28+/m1/
    s1;
    HTIJRVKDMBVLCG-RAAJOXOESA-N    		 Fc1cc(F)c(F)c2[NH]c(cc12)C(=O)N(C)C(CC(C
    )C)C(=O)N1CC2(CC1C=N)c1ccccc1NC2=O; [H]/
    N=C/[C@@H]1C[C@]2(CN1C(=O)[C@H](CC(C)C)N
    (C)C(=O)c3cc4c(cc(c(c4[nH]3)F)F)F)c5cccc
    c5NC2=O; CC(C)C[CH](N(C)C(=O)c1[nH]c2c(F
    )c(F)cc(F)c2c1)C(=O)N3C[C]4(C[CH]3C=N)C(
    =O)Nc5ccccc45; CC(C)C[C@H](N(C)C(=O)c1[n
    H]c2c(F)c(F)cc(F)c2c1)C(=O)N3C[C@]4(C[C@
    H]3C=N)C(=O)Nc5ccccc45; CC(C)CC(C(=O)N1C
    C2(CC1C=N)c3ccccc3NC2=O)N(C)C(=O)c4cc5c(
    cc(c(c5[nH]4)F)F)F    		 4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide;
    EDP-235
    12695 A1AA1 1 C15 H21 N O2 InChI=1S/C15H21NO2/c1-11(
    17)16-14-9-7-13(8-10-14)1
    5(18)12-5-3-2-4-6-12/h7-1
    0,12,15,18H,2-6H2,1H3,(H,
    16,17)/t15-/m1/s1;
    JGDCZRXYVXBBMP-OAHLLOKOSA-N    		 CC(=O)Nc1ccc(cc1)[C@H](O)C2CCCCC2; OC(c1
    ccc(NC(C)=O)cc1)C1CCCCC1; CC(=O)Nc1ccc(c
    c1)[CH](O)C2CCCCC2; CC(=O)Nc1ccc(cc1)[C@
    @H](C2CCCCC2)O; CC(=O)Nc1ccc(cc1)C(C2CCC
    CC2)O    		 N-{4-[(R)-cyclohexyl(hydroxy)methyl]phenyl}acetamide
    12696 A1AA2 1 C21 H21 Cl F5 N3 O4 InChI=1S/C21H21ClF5N3O4/c
    1-3-30(7-8-31)20(33)28-16
    -10-17(34-11(2)21(25,26)2
    7)12(9-15(16)24)19(32)29-
    18-13(22)5-4-6-14(18)23/h
    4-6,9-11,31H,3,7-8H2,1-2H
    3,(H,28,33)(H,29,32)/t11-
    /m0/s1;
    LBIUCQQLEKERKJ-NSHDSACASA-N    		 CCN(CCO)C(=O)Nc1cc(c(cc1F)C(=O)Nc2c(cccc
    2Cl)F)OC(C)C(F)(F)F; CCN(CCO)C(=O)Nc1cc(
    c(cc1F)C(=O)Nc2c(cccc2Cl)F)O[C@@H](C)C(F
    )(F)F; CCN(CCO)C(=O)Nc1cc(O[C@@H](C)C(F)
    (F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl; Clc1ccc
    c(F)c1NC(=O)c1cc(F)c(NC(=O)N(CC)CCO)cc1O
    C(C)C(F)(F)F; CCN(CCO)C(=O)Nc1cc(O[CH](C
    )C(F)(F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl    		 N-(2-chloro-6-fluorophenyl)-4-[ethyl(2-hydroxyethyl)carbamamido]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
    12697 A1AA3 1 C16 H14 N4 InChI=1S/C16H14N4/c17-13-
    4-6-19-15(9-13)11-2-1-3-1
    2(8-11)16-10-14(18)5-7-20
    -16/h1-10H,(H2,17,19)(H2,
    18,20);
    XLXGLQRJMSGVPH-UHFFFAOYSA-N    		 Nc1ccnc(c1)c2cccc(c2)c3cc(N)ccn3; c1cc(c
    c(c1)c2cc(ccn2)N)c3cc(ccn3)N; Nc1cc(ncc1
    )c1cc(ccc1)c1cc(N)ccn1    		 (2P,2'P)-2,2'-(1,3-phenylene)di(pyridin-4-amine)
    12698 A1AA6 1 C9 H10 Cl N O2 InChI=1S/C9H10ClNO2/c1-2-
    13-9(12)11-8-5-3-4-7(10)6
    -8/h3-6H,2H2,1H3,(H,11,12
    );
    LBVUCHGNHUEOFH-UHFFFAOYSA-N    		 Clc1cc(NC(=O)OCC)ccc1; CCOC(=O)Nc1cccc(c
    1)Cl; CCOC(=O)Nc1cccc(Cl)c1    		 ethyl (3-chlorophenyl)carbamate
    12699 A1AA7
    CHEMBL1902354    		 1 C16 H23 N O InChI=1S/C16H23NO/c1-13(2
    )16(18)17-10-8-15(9-11-17
    )12-14-6-4-3-5-7-14/h3-7,
    13,15H,8-12H2,1-2H3;
    VACPZZBFCLJGKU-UHFFFAOYSA-N    		 O=C(C(C)C)N1CCC(Cc2ccccc2)CC1; CC(C)C(=O
    )N1CCC(CC1)Cc2ccccc2    		 1-(4-benzylpiperidin-1-yl)-2-methylpropan-1-one
    12700 A1AA8 3 C7 H8 N2 O S InChI=1S/C7H8N2OS/c1-11-7
    -5(6(8)10)3-2-4-9-7/h2-4H
    ,1H3,(H2,8,10);
    YDYXNHSKBIZKFD-UHFFFAOYSA-N    		 CSc1ncccc1C(N)=O; CSc1c(cccn1)C(=O)N 2-(methylsulfanyl)pyridine-3-carboxamide
    12701 A1AA9
    CHEMBL1457078    		 1 C12 H16 N2 O InChI=1S/C12H16N2O/c13-12
    (15)10-6-2-3-7-11(10)14-8
    -4-1-5-9-14/h2-3,6-7H,1,4
    -5,8-9H2,(H2,13,15);
    VTXYPPVXMJMLCY-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)N)N2CCCCC2; NC(=O)c1cccc
    c1N1CCCCC1; NC(=O)c1ccccc1N2CCCCC2    		 2-(piperidin-1-yl)benzamide
    12702 A1AAA 1 C17 H18 N8 InChI=1S/C17H18N8/c1-10-8
    -25(3)23-17(10)22-15-5-11
    -4-13(14-7-19-9-24(14)2)2
    1-16(18)12(11)6-20-15/h4-
    9H,1-3H3,(H2,18,21)(H,20,
    22,23);
    XPTAASNOZLTEFS-UHFFFAOYSA-N    		 Cn1cc(C)c(Nc2ncc3c(c2)cc(nc3N)c2cncn2C)n
    1; Cc1cn(nc1Nc2cc3cc(nc(c3cn2)N)c4cncn4C
    )C; Cn1cc(C)c(Nc2cc3cc(nc(N)c3cn2)c4cncn
    4C)n1    		 (3M)-N~6~-(1,4-dimethyl-1H-pyrazol-3-yl)-3-(1-methyl-1H-imidazol-5-yl)-2,7-naphthyridine-1,6-diamine
    12703 A1AAB 4 C19 H17 F3 N8 O2 S InChI=1S/C19H17F3N8O2S/c1
    -9(32-3)14-13(8-24-17-15(
    14)27-10(2)33-17)29-18(31
    )28-11-6-12(19(20,21)22)1
    6(23-7-11)30-25-4-5-26-30
    /h4-9H,1-3H3,(H2,28,29,31
    );
    UVUPDKHEDALPJC-UHFFFAOYSA-N    		 Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4ncc
    n4)C(F)(F)F)C(C)OC; CO[CH](C)c1c(NC(=O)N
    c2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc1
    4; Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4
    nccn4)C(F)(F)F)[C@H](C)OC; FC(F)(F)c1cc(
    cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)O
    C; CO[C@@H](C)c1c(NC(=O)Nc2cnc(n3nccn3)c
    (c2)C(F)(F)F)cnc4sc(C)nc14    		 N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
    12704 A1AAC
    CHEMBL3989868
    DB11652    		 1 C26 H24 N8 O2 InChI=1S/C26H24N8O2/c1-16
    -10-17(5-7-22(16)36-19-8-
    9-34-23(12-19)28-15-30-34
    )31-24-20-11-18(4-6-21(20
    )27-14-29-24)32-25-33-26(
    2,3)13-35-25/h4-12,14-15H
    ,13H2,1-3H3,(H,32,33)(H,2
    7,29,31);
    SDEAXTCZPQIFQM-UHFFFAOYSA-N    		 Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)c
    cc1Oc5ccn6ncnc6c5; Cc1cc(ccc1Oc2ccn3c(c2
    )ncn3)Nc4c5cc(ccc5ncn4)NC6=NC(CO6)(C)C;
    CC1(C)N=C(Nc2cc3c(Nc4cc(C)c(Oc5cc6ncnn6c
    c5)cc4)ncnc3cc2)OC1    		 Tucatinib;
    N~6~-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-N~4~-(3-methyl-4-{[(4R)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]oxy}phenyl)quinazoline-4,6-diamine;
    Tukysa;
    ONT-380;
    ARRY-380
    12705 A1AAD
    CHEMBL5769331    		 2 C35 H34 Cl F7 N10 O3 InChI=1S/C35H34ClF7N10O3/
    c1-32(2,35(41,42)43)16-34
    (20-6-3-18(4-7-20)24-14-4
    6-53(50-24)21-8-9-21)28(5
    4)51(30(44)48-34)25(15-56
    -31(55)49-33(11-12-33)27(
    37)38)19-5-10-23(36)22(13
    -19)26-45-17-47-52(26)29(
    39)40/h3-7,10,13-14,17,21
    ,25,27,29H,8-9,11-12,15-1
    6H2,1-2H3,(H2,44,48)(H,49
    ,55)/t25-,34-/m1/s1;
    PZNXPIKYOCIJGV-QCBOHVIISA-N    		 CC(C)(CC1(C(=O)N(C(=N)N1)C(COC(=O)NC2(CC
    2)C(F)F)c3ccc(c(c3)c4ncnn4C(F)F)Cl)c5ccc
    (cc5)c6cnn(n6)C7CC7)C(F)(F)F; CC(C)(C[C@
    @]1(NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)F)c
    3ccc(Cl)c(c3)c4ncnn4C(F)F)C1=O)c5ccc(cc5
    )c6cnn(n6)C7CC7)C(F)(F)F; [H]/N=C\1/N[C@
    ](C(=O)N1[C@H](COC(=O)NC2(CC2)C(F)F)c3cc
    c(c(c3)c4ncnn4C(F)F)Cl)(CC(C)(C)C(F)(F)F
    )c5ccc(cc5)c6cnn(n6)C7CC7; CC(C)(C[C]1(N
    C(=N)N([CH](COC(=O)NC2(CC2)C(F)F)c3ccc(C
    l)c(c3)c4ncnn4C(F)F)C1=O)c5ccc(cc5)c6cnn
    (n6)C7CC7)C(F)(F)F; FC(F)n1ncnc1c1cc(ccc
    1Cl)C(COC(=O)NC1(CC1)C(F)F)N1C(=O)C(CC(C
    )(C)C(F)(F)F)(NC1=N)c1ccc(cc1)c1cnn(n1)C
    1CC1    		 (2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate
    12706 A1AAE 1 C14 H16 N6 InChI=1S/C14H16N6/c1-3-17
    -13-5-9-4-11(12-7-16-8-20
    (12)2)19-14(15)10(9)6-18-
    13/h4-8H,3H2,1-2H3,(H2,15
    ,19)(H,17,18);
    ZZRQLAUQECWGOR-UHFFFAOYSA-N    		 Cn1cncc1c1nc(N)c2cnc(NCC)cc2c1; CCNc1cc2
    cc(nc(N)c2cn1)c3cncn3C; CCNc1cc2cc(nc(c2
    cn1)N)c3cncn3C    		 (3M)-N~6~-ethyl-3-(1-methyl-1H-imidazol-5-yl)-2,7-naphthyridine-1,6-diamine
    12707 A1AAF
    CHEMBL4066973    		 1 C20 H18 Cl N5 O4 S InChI=1S/C20H18ClN5O4S/c1
    -22-17-13-18(25-12(24-17)
    6-4-9-3-5-11(21)31-9)26(8
    -23-13)14-10-7-20(10,19(2
    9)30-2)16(28)15(14)27/h3,
    5,8,10,14-16,27-28H,7H2,1
    -2H3,(H,22,24,25)/t10?,14
    ?,15?,16?,20-/m0/s1;
    OXHKHNQYCDYUIU-LJARFEBYSA-N    		 CNc1c2c(nc(n1)C#Cc3ccc(s3)Cl)n(cn2)[C@@H
    ]4[C@H]5C[C@]5([C@H]([C@H]4O)O)C(=O)OC;
    CNc1nc(nc2n(cnc12)[C@H]3[C@H](O)[C@H](O)
    [C@@]4(C[C@H]34)C(=O)OC)C#Cc5sc(Cl)cc5;
    CNc1c2c(nc(n1)C#Cc3ccc(s3)Cl)n(cn2)C4C5C
    C5(C(C4O)O)C(=O)OC; CNc1nc(nc2n(cnc12)[C
    H]3[CH](O)[CH](O)[C]4(C[CH]34)C(=O)OC)C#
    Cc5sc(Cl)cc5; Clc1ccc(C#Cc2nc(NC)c3ncn(C
    4C5CC5(C(=O)OC)C(O)C4O)c3n2)s1    		 methyl (1S,2R,3S,4R,5R)-4-{2-[(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)-9H-purin-9-yl}-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
    12708 A1AAG 1 C14 H25 N2 O8 P InChI=1S/C14H25N2O8P/c1-3
    -15-13(20)11(16-9(2)17)6-
    7-25(23,24)8-10(14(21)22)
    4-5-12(18)19/h10-11H,3-8H
    2,1-2H3,(H,15,20)(H,16,17
    )(H,18,19)(H,21,22)(H,23,
    24)/t10-,11+/m1/s1;
    FBTVOHNDHFNRHH-MNOVXSKESA-N    		 CCNC(=O)[CH](CC[P](O)(=O)C[CH](CCC(O)=O)
    C(O)=O)NC(C)=O; CCNC(=O)[C@H](CC[P](O)(=
    O)C[C@@H](CCC(O)=O)C(O)=O)NC(C)=O; CCNC(
    =O)[C@H](CCP(=O)(C[C@@H](CCC(=O)O)C(=O)O
    )O)NC(=O)C; CCNC(=O)C(CCP(=O)(CC(CCC(=O)
    O)C(=O)O)O)NC(=O)C; OC(=O)CCC(CP(=O)(O)C
    CC(NC(C)=O)C(=O)NCC)C(=O)O    		 (2S)-2-{[(S)-[(3S)-3-acetamido-4-(ethylamino)-4-oxobutyl](hydroxy)phosphoryl]methyl}pentanedioic acid
    12709 A1AAJ 1 C8 H15 N O6 InChI=1S/C8H15NO6/c1-3(11
    )9-5-7(13)6(12)4(2-10)15-
    8(5)14/h4-8,10,12-14H,2H2
    ,1H3,(H,9,11)/t4-,5+,6+,7
    -,8-/m1/s1;
    OVRNDRQMDRJTHS-DWOUCZDBSA-N    		 CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O
    )[C@@H]1O; CC(=O)N[CH]1[CH](O)O[CH](CO)[
    CH](O)[CH]1O; OC1OC(CO)C(O)C(O)C1NC(C)=O
    ; CC(=O)NC1C(C(C(OC1O)CO)O)O; CC(=O)N[C@
    H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O    		 N-Acetyl-D-Talosamine
    12710 A1AAK
    CHEMBL4802585
    DB21568    		 3 C42 H54 N4 O6 InChI=1S/C42H54N4O6/c47-4
    0(48)37(34-10-13-43-22-34
    )19-28-4-1-7-31(16-28)25-
    46(26-32-8-2-5-29(17-32)2
    0-38(41(49)50)35-11-14-44
    -23-35)27-33-9-3-6-30(18-
    33)21-39(42(51)52)36-12-1
    5-45-24-36/h1-9,16-18,34-
    39,43-45H,10-15,19-27H2,(
    H,47,48)(H,49,50)(H,51,52
    )/t34-,35-,36-,37-,38-,39
    -/m0/s1;
    BRLGERLDHZRETI-BGBFCPIGSA-N    		 c1cc(cc(c1)CN(Cc2cccc(c2)C[C@@H]([C@H]3C
    CNC3)C(=O)O)Cc4cccc(c4)C[C@@H]([C@H]5CCN
    C5)C(=O)O)C[C@@H]([C@H]6CCNC6)C(=O)O; OC
    (=O)[C@@H](Cc1cccc(CN(Cc2cccc(C[C@@H]([C
    @H]3CCNC3)C(O)=O)c2)Cc4cccc(C[C@@H]([C@H
    ]5CCNC5)C(O)=O)c4)c1)[C@H]6CCNC6; OC(=O)
    [CH](Cc1cccc(CN(Cc2cccc(C[CH]([CH]3CCNC3
    )C(O)=O)c2)Cc4cccc(C[CH]([CH]5CCNC5)C(O)
    =O)c4)c1)[CH]6CCNC6; O=C(O)C(Cc1cccc(c1)
    CN(Cc1cccc(CC(C(=O)O)C2CCNC2)c1)Cc1cc(CC
    (C2CCNC2)C(=O)O)ccc1)C1CCNC1; c1cc(cc(c1
    )CN(Cc2cccc(c2)CC(C3CCNC3)C(=O)O)Cc4cccc
    (c4)CC(C5CCNC5)C(=O)O)CC(C6CCNC6)C(=O)O    		 muvalaplin ;
    (2S,2'S,2''S)-3,3',3''-[azaniumyltris(methylene-3,1-phenylene)]tris{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate}
    12711 A1AAL 1 C27 H27 N3 O6 InChI=1S/C27H27N3O6/c1-3-
    30-24-23(25(31)29-27(30)3
    3)22-18-10-5-7-12-20(18)3
    5-14-8-13-34-19-11-6-4-9-
    17(19)15-36-26(32)21(22)1
    6(2)28-24/h4-7,9-12,22,28
    H,3,8,13-15H2,1-2H3,(H,29
    ,31,33)/t22-/m1/s1;
    RGIXLJBDKWVKHS-JOCHJYFZSA-N    		 CCN1C(=O)NC(=O)C2=C1NC(=C3[C@H]2c4ccccc4
    OCCCOc5ccccc5COC3=O)C; CCN1C(=O)NC(=O)C2
    =C1NC(=C3[CH]2c4ccccc4OCCCOc5ccccc5COC3=
    O)C; O=C1OCc2ccccc2OCCCOc2ccccc2C2C1=C(C
    )NC=1N(CC)C(=O)NC(=O)C=12; CCN1C2=C(C3c4
    ccccc4OCCCOc5ccccc5COC(=O)C3=C(N2)C)C(=O
    )NC1=O; CCN1C2=C([C@@H]3c4ccccc4OCCCOc5c
    cccc5COC(=O)C3=C(N2)C)C(=O)NC1=O    		 (4bS)-1-ethyl-21-methyl-4b,11,12,22-tetrahydro-2H,10H,18H-dibenzo[13',14':6',7'][1,5,9]trioxacyclotetradecino[12',11':4,5]pyrido[2,3-d]pyrimidine-2,4,20(1H,3H)-trione
    12712 A1AAM 2 C27 H34 N4 O5 InChI=1S/C27H34N4O5/c32-2
    5(33)23(19-7-9-28-15-19)1
    3-17-3-1-5-21(11-17)30-27
    (36)31-22-6-2-4-18(12-22)
    14-24(26(34)35)20-8-10-29
    -16-20/h1-6,11-12,19-20,2
    3-24,28-29H,7-10,13-16H2,
    (H,32,33)(H,34,35)(H2,30,
    31,36)/t19-,20-,23-,24-/m
    0/s1;
    HICCAHJBPZUBFA-TZYAJKAJSA-N    		 OC(=O)[CH](Cc1cccc(NC(=O)Nc2cccc(C[CH]([
    CH]3CCNC3)C(O)=O)c2)c1)[CH]4CCNC4; O=C(O
    )C(Cc1cc(ccc1)NC(=O)Nc1cc(CC(C2CCNC2)C(=
    O)O)ccc1)C1CCNC1; c1cc(cc(c1)NC(=O)Nc2cc
    cc(c2)C[C@@H]([C@H]3CCNC3)C(=O)O)C[C@@H]
    ([C@H]4CCNC4)C(=O)O; c1cc(cc(c1)NC(=O)Nc
    2cccc(c2)CC(C3CCNC3)C(=O)O)CC(C4CCNC4)C(
    =O)O; OC(=O)[C@@H](Cc1cccc(NC(=O)Nc2cccc
    (C[C@@H]([C@H]3CCNC3)C(O)=O)c2)c1)[C@H]4
    CCNC4    		 (2S,2'S)-3,3'-[carbonylbis(azanediyl-3,1-phenylene)]bis{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate};
    LY3441732
    12713 A1AAN 2 C27 H37 N7 O13 P3 S InChI=1S/C27H36N7O13P3S/c
    1-17-23(10-12-46-50(43,44
    )47-49(40,41)42)51-26(33(
    17)15-20-14-29-18(2)30-24
    (20)28)27(3,37)48(38,39)4
    5-11-9-21-16-34(32-31-21)
    22(25(35)36)13-19-7-5-4-6
    -8-19/h4-8,14,16,22,37H,9
    -13,15H2,1-3H3,(H6-,28,29
    ,30,35,36,38,39,40,41,42,
    43,44)/p+1/t22-,27+/m1/s1;
    SNCWGRJABBQATK-AMGIVPHBSA-O    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    O)=O)sc2[C](C)(O)[P](O)(=O)OCCc3cn(nn3)[
    CH](Cc4ccccc4)C(O)=O)c(N)n1; Cc1ncc(C[n+
    ]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@
    @](C)(O)[P](O)(=O)OCCc3cn(nn3)[C@H](Cc4c
    cccc4)C(O)=O)c(N)n1; Cc1c(sc([n+]1Cc2cnc
    (nc2N)C)C(C)(O)P(=O)(O)OCCc3cn(nn3)C(Cc4
    ccccc4)C(=O)O)CCOP(=O)(O)OP(=O)(O)O; Cc1
    c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)P(=O)
    (O)OCCc3cn(nn3)[C@H](Cc4ccccc4)C(=O)O)CC
    OP(=O)(O)OP(=O)(O)O; OP(=O)(OCCc1cn(nn1)
    C(Cc1ccccc1)C(=O)O)C(C)(O)c1sc(CCOP(=O)(
    O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-[(S)-(2-{1-[(1R)-1-carboxy-2-phenylethyl]-1H-1,2,3-triazol-4-yl}ethoxy)(hydroxy)phosphoryl]-1-hydroxyethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    12714 A1AAO 13 C41 H36 Cl F8 N7 O5 S2 InChI=1S/C41H36ClF8N7O5S2
    /c1-40(2,63(3,59)60)11-10
    -22-4-7-24(25-8-9-28(42)3
    3-36(25)56(17-30(45)46)54
    -39(33)55-64(61,62)23-5-6
    -23)34(51-22)29(14-19-12-
    20(43)15-21(44)13-19)52-3
    1(58)18-57-37-32(35(53-57
    )38(47)48)26-16-27(26)41(
    37,49)50/h4,7-9,12-13,15,
    23,26-27,29-30,38H,5-6,14
    ,16-18H2,1-3H3,(H,52,58)(
    H,54,55)/t26-,27+,29-/m0/
    s1;
    CPCUUUACFKQOHY-GKRYNVPLSA-N    		 CC(C)(C#Cc1ccc(c(n1)C(Cc2cc(cc(c2)F)F)NC
    (=O)Cn3c4c(c(n3)C(F)F)C5CC5C4(F)F)c6ccc(
    c7c6n(nc7NS(=O)(=O)C8CC8)CC(F)F)Cl)S(=O)
    (=O)C; CC(C)(C#Cc1ccc(c(n1)[CH](Cc2cc(F)
    cc(F)c2)NC(=O)Cn3nc(C(F)F)c4[CH]5C[CH]5C
    (F)(F)c34)c6ccc(Cl)c7c(N[S](=O)(=O)C8CC8
    )nn(CC(F)F)c67)[S](C)(=O)=O; CC(C)(C#Cc1
    ccc(c(n1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cn3
    c4c(c(n3)C(F)F)[C@H]5C[C@H]5C4(F)F)c6ccc
    (c7c6n(nc7NS(=O)(=O)C8CC8)CC(F)F)Cl)S(=O
    )(=O)C; CC(C)(C#Cc1ccc(c(n1)[C@H](Cc2cc(
    F)cc(F)c2)NC(=O)Cn3nc(C(F)F)c4[C@H]5C[C@
    H]5C(F)(F)c34)c6ccc(Cl)c7c(N[S](=O)(=O)C
    8CC8)nn(CC(F)F)c67)[S](C)(=O)=O; O=S(=O)
    (Nc1nn(CC(F)F)c2c1c(Cl)ccc2c1ccc(C#CC(C)
    (C)S(C)(=O)=O)nc1C(Cc1cc(F)cc(F)c1)NC(=O
    )Cn1nc(c2c1C(F)(F)C1CC12)C(F)F)C1CC1    		 N-[(1S)-1-{(3M)-3-{4-chloro-3-[(cyclopropanesulfonyl)amino]-1-(2,2-difluoroethyl)-1H-indazol-7-yl}-6-[3-(methanesulfonyl)-3-methylbut-1-yn-1-yl]pyridin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide;
    GS-CA1
    12715 A1AAQ 0 C21 H21 N5 O2 InChI=1S/C21H21N5O2/c22-2
    0(23)14-4-8-18(9-5-14)27-
    12-16-2-1-3-17(26-16)13-2
    8-19-10-6-15(7-11-19)21(2
    4)25/h1-11H,12-13H2,(H3,2
    2,23)(H3,24,25);
    UDMQJIVHWQYKTJ-UHFFFAOYSA-N    		 NC(=N)c1ccc(OCc2cccc(COc3ccc(cc3)C(N)=N)
    n2)cc1; [H]/N=C(\N)/c1ccc(cc1)OCc2nc(ccc
    2)COc3ccc(cc3)/C(=N\[H])/N; c1cc(nc(c1)C
    Oc2ccc(cc2)C(=N)N)COc3ccc(cc3)C(=N)N; N=
    C(N)c1ccc(cc1)OCc1cccc(COc2ccc(cc2)C(=N)
    N)n1    		 4,4'-[pyridine-2,6-diylbis(methyleneoxy)]di(benzene-1-carboximidamide)
    12716 A1AAR
    CHEMBL5574106    		 1 C20 H24 N4 O3 InChI=1S/C20H24N4O3/c1-12
    -3-8-17(14-4-6-16(25)7-5-
    14)24(11-12)20(27)19(26)2
    3-15-9-13(2)18(21)22-10-1
    5/h4-7,9-10,12,17,25H,3,8
    ,11H2,1-2H3,(H2,21,22)(H,
    23,26)/t12-,17+/m0/s1;
    HMVOCICCTIDOOG-YVEFUNNKSA-N    		 C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C
    )c2)c3ccc(O)cc3; CC1CCC(c2ccc(O)cc2)N(C1
    )C(=O)C(=O)Nc1cc(C)c(N)nc1; C[C@H]1CC[C@
    @H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc
    (O)cc3; Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](
    CC[C@@H]2c3ccc(cc3)O)C; Cc1cc(cnc1N)NC(=
    O)C(=O)N2CC(CCC2c3ccc(cc3)O)C    		 N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
    12717 A1AAS
    CHEMBL5566949    		 1 C18 H22 N4 O2 InChI=1S/C18H22N4O2/c1-13
    -10-14(12-19-11-13)20-17(
    23)18(24)22-9-4-3-6-16(22
    )15-7-5-8-21(15)2/h5,7-8,
    10-12,16H,3-4,6,9H2,1-2H3
    ,(H,20,23)/t16-/m1/s1;
    LOEKIZPFXJEWMS-MRXNPFEDSA-N    		 Cc1cc(cnc1)NC(=O)C(=O)N2CCCCC2c3cccn3C;
    Cn1cccc1[C@H]2CCCCN2C(=O)C(=O)Nc3cncc(C)
    c3; Cc1cc(cnc1)NC(=O)C(=O)N2CCCC[C@@H]2c
    3cccn3C; Cn1cccc1[CH]2CCCCN2C(=O)C(=O)Nc
    3cncc(C)c3; O=C(C(=O)Nc1cc(C)cnc1)N1CCCC
    C1c1cccn1C    		 N-(5-methylpyridin-3-yl)-2-[(2R)-2-(1-methyl-1H-pyrrol-2-yl)piperidin-1-yl]-2-oxoacetamide
    12718 A1AAT
    CHEMBL5583893    		 1 C20 H24 N4 O2 InChI=1S/C20H24N4O2/c1-13
    -8-9-17(15-6-4-3-5-7-15)2
    4(12-13)20(26)19(25)23-16
    -10-14(2)18(21)22-11-16/h
    3-7,10-11,13,17H,8-9,12H2
    ,1-2H3,(H2,21,22)(H,23,25
    )/t13-,17+/m0/s1;
    NMFOHKBBJRAXGJ-SUMWQHHRSA-N    		 Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](CC[C@@H]
    2c3ccccc3)C; Cc1cc(cnc1N)NC(=O)C(=O)N2CC
    (CCC2c3ccccc3)C; C[CH]1CC[CH](N(C1)C(=O)
    C(=O)Nc2cnc(N)c(C)c2)c3ccccc3; C[C@H]1CC
    [C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3
    ccccc3; CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)N
    c1cc(C)c(N)nc1    		 N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide
    12719 A1AAU
    CHEMBL5573664    		 1 C20 H22 N4 O3 InChI=1S/C20H22N4O3/c1-13
    -7-8-17(14-5-3-2-4-6-14)2
    4(12-13)20(27)19(26)23-16
    -9-15(18(21)25)10-22-11-1
    6/h2-6,9-11,13,17H,7-8,12
    H2,1H3,(H2,21,25)(H,23,26
    )/t13-,17+/m0/s1;
    WOYROHAMDDQRBO-SUMWQHHRSA-N    		 CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(cnc
    1)C(N)=O; CC1CCC(N(C1)C(=O)C(=O)Nc2cc(cn
    c2)C(=O)N)c3ccccc3; C[C@H]1CC[C@@H](N(C1
    )C(=O)C(=O)Nc2cc(cnc2)C(=O)N)c3ccccc3; C
    [CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cncc(c2)C(
    N)=O)c3ccccc3; C[C@H]1CC[C@@H](N(C1)C(=O
    )C(=O)Nc2cncc(c2)C(N)=O)c3ccccc3    		 5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide
    12720 A1AAV
    CHEMBL5573027    		 1 C21 H23 N5 O2 S InChI=1S/C21H23N5O2S/c1-1
    2-3-5-17(14-4-6-18-16(8-1
    4)24-11-29-18)26(10-12)21
    (28)20(27)25-15-7-13(2)19
    (22)23-9-15/h4,6-9,11-12,
    17H,3,5,10H2,1-2H3,(H2,22
    ,23)(H,25,27)/t12-,17+/m0
    /s1;
    NXXBDYHMHHINFC-YVEFUNNKSA-N    		 C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C
    )c2)c3ccc4scnc4c3; C[C@H]1CC[C@@H](N(C1)
    C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4scnc4c3;
    Cc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccc4c
    (c3)ncs4)C; Cc1cc(cnc1N)NC(=O)C(=O)N2C[C
    @H](CC[C@@H]2c3ccc4c(c3)ncs4)C; Cc1cc(cn
    c1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2ncsc2cc1    		 N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;
    TNG908
    12721 A1AAW 1 C24 H26 N6 O InChI=1S/C24H26N6O/c1-4-2
    2(31)29-7-9-30(10-8-29)24
    -18-11-16(3)17(12-21(18)2
    5-14-26-24)23-15(2)5-6-20
    -19(23)13-27-28-20/h5-6,1
    1-14H,4,7-10H2,1-3H3,(H,2
    7,28);
    YBVLCRFLZWBNTJ-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(cc
    c5c4c[nH]n5)C)C; CCC(=O)N1CCN(CC1)c2ncnc
    3cc(c(C)cc23)c4c(C)ccc5n[nH]cc45; CCC(=O
    )N1CCN(CC1)c1ncnc2cc(c3c(C)ccc4n[NH]cc34
    )c(C)cc21    		 1-{4-[(7M)-6-methyl-7-(5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
    12722 A1AAX 4 C30 H45 N7 O23 P4 InChI=1S/C30H45N7O23P4/c3
    1-26-21-28(34-12-33-26)37
    (13-35-21)30-25(59-62(48,
    49)50)23(45)16(58-30)11-5
    6-64(53,54)60-63(51,52)55
    -10-15-22(44)24(46)29(57-
    15)36-5-1-17(14(9-36)27(3
    2)47)61(6-2-18(38)39,7-3-
    19(40)41)8-4-20(42)43/h1,
    5,9,12-13,15-17,22-25,29-
    30,44-46,61H,2-4,6-8,10-1
    1H2,(H2,32,47)(H,38,39)(H
    ,40,41)(H,42,43)(H,51,52)
    (H,53,54)(H2,31,33,34)(H2
    ,48,49,50)/t15-,16-,17-,2
    2-,23-,24-,25-,29-,30-/m1
    /s1;
    JKBBAKXQOZUNQB-OUZSCQEMSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)N5C=CC(C(=C5)C(=O)N
    )P(CCC(=O)O)(CCC(=O)O)CCC(=O)O)O)O)O)OP(
    =O)(O)O)N; NC(=O)C1=CN(C=C[CH]1[PH](CCC(
    O)=O)(CCC(O)=O)CCC(O)=O)[CH]2O[CH](CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P]
    (O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)
    [CH]2O; O=C(O)CCP(CCC(=O)O)(CCC(=O)O)C1C
    =CN(C=C1C(N)=O)C1OC(COP(=O)(O)OP(=O)(O)O
    CC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2O)
    C(O)C1O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](
    [C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@
    @H]4[C@H]([C@H]([C@@H](O4)N5C=C[C@H](C(=
    C5)C(=O)N)P(CCC(=O)O)(CCC(=O)O)CCC(=O)O)
    O)O)O)OP(=O)(O)O)N; NC(=O)C1=CN(C=C[C@H]
    1[PH](CCC(O)=O)(CCC(O)=O)CCC(O)=O)[C@@H]
    2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O
    [C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5
    c(N)ncnc45)[C@@H](O)[C@H]2O    		 3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid
    12723 A1AAY 2 C28 H26 N4 O InChI=1S/C28H26N4O/c1-31(
    2)23-16-17-32(19-23)28(33
    )22-13-15-27-25(18-22)26(
    29-30-27)14-12-21-10-6-7-
    11-24(21)20-8-4-3-5-9-20/
    h3-11,13,15,18,23H,16-17,
    19H2,1-2H3,(H,29,30)/t23-
    /m1/s1;
    ZRBBUAGMFWALNG-HSZRJFAPSA-N    		 CN(C)C1CCN(C1)C(=O)c2ccc3c(c2)c(n[nH]3)C
    #Cc4ccccc4c5ccccc5; CN(C)[CH]1CCN(C1)C(=
    O)c2ccc3[nH]nc(C#Cc4ccccc4c5ccccc5)c3c2;
    CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3c(c2)c(n[
    nH]3)C#Cc4ccccc4c5ccccc5; CN(C)C1CCN(C1)
    C(=O)c1cc2c(cc1)[NH]nc2C#Cc1ccccc1c1cccc
    c1; CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3[nH]nc
    (C#Cc4ccccc4c5ccccc5)c3c2    		 {3-[([1,1'-biphenyl]-2-yl)ethynyl]-1H-indazol-5-yl}[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
    12724 A1AAZ 0 C10 H15 N2 O7 P S InChI=1S/C10H15N2O7PS/c1-
    5-3-12(10(21)11-9(5)14)8-
    2-6(13)7(19-8)4-18-20(15,
    16)17/h3,6-8,13H,2,4H2,1H
    3,(H,11,14,21)(H2,15,16,1
    7)/t6-,7+,8+/m0/s1;
    YXUUMJVYADJTIF-XLPZGREQSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=S)NC1=O; O=P(O)(O)OCC1OC(CC1O)N1C=C
    (C)C(=O)NC1=S; CC1=CN(C(=S)NC1=O)[C@H]2C
    [C@@H]([C@H](O2)COP(=O)(O)O)O; CC1=CN(C(
    =S)NC1=O)C2CC(C(O2)COP(=O)(O)O)O; CC1=CN
    ([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)
    C(=S)NC1=O    		 2-thio-thymidine
    12725 A1AB0
    CHEMBL1770738    		 1 C11 H10 N2 InChI=1S/C11H10N2/c12-10-
    6-7-13-11(8-10)9-4-2-1-3-
    5-9/h1-8H,(H2,12,13);
    CHVKPWIABFICLK-UHFFFAOYSA-N    		 Nc1ccnc(c1)c2ccccc2; Nc1ccnc(c1)c1ccccc1
    ; c1ccc(cc1)c2cc(ccn2)N    		 2-phenylpyridin-4-amine
    12726 A1AB1 2 C25 H21 F2 N3 O6 InChI=1S/C25H21F2N3O6/c1-
    33-20-3-5-28-13-16(20)25(
    32)30-14-9-17(26)24(18(27
    )10-14)36-21-4-6-29-19-12
    -22(34-2)23(11-15(19)21)3
    5-8-7-31/h3-6,9-13,31H,7-
    8H2,1-2H3,(H,30,32);
    RKCHWRYEFHSLOC-UHFFFAOYSA-N    		 COc1ccncc1C(=O)Nc2cc(c(c(c2)F)Oc3ccnc4c3
    cc(c(c4)OC)OCCO)F; COc1cc2nccc(Oc3c(F)cc
    (NC(=O)c4cnccc4OC)cc3F)c2cc1OCCO; O=C(Nc
    1cc(F)c(Oc2ccnc3cc(OC)c(OCCO)cc32)c(F)c1
    )c1cnccc1OC    		 N-(3,5-difluoro-4-{[6-(2-hydroxyethoxy)-7-methoxyquinolin-4-yl]oxy}phenyl)-4-methoxypyridine-3-carboxamide
    12727 A1AB3
    CHEMBL4159258    		 0 C17 H14 N6 O S InChI=1S/C17H14N6OS/c18-1
    5(19)8-1-2-9-10(7-8)23-17
    (22-9)12-4-3-11(24-12)13-
    5-6-14(25-13)16(20)21/h1-
    7H,(H3,18,19)(H3,20,21)(H
    ,22,23);
    UUWSLLFRNHISGE-UHFFFAOYSA-N    		 NC(=N)c1sc(cc1)c2oc(cc2)c3[nH]c4cc(ccc4n
    3)C(N)=N; NC(=N)c1ccc(s1)c1oc(cc1)c1nc2c
    cc(cc2[NH]1)C(=N)N; [H]/N=C(/c1ccc2c(c1)
    [nH]c(n2)c3ccc(o3)c4ccc(s4)/C(=N\[H])/N)
    \N; c1cc2c(cc1C(=N)N)[nH]c(n2)c3ccc(o3)c
    4ccc(s4)C(=N)N    		 (2M)-2-[(5P)-5-(5-carbamimidoylthiophen-2-yl)furan-2-yl]-1H-benzimidazole-6-carboximidamide
    12728 A1AB5
    CHEMBL275006    		 8 C17 H15 N3 O2 InChI=1S/C17H15N3O2/c1-10
    -6-12-7-15-16(22-9-21-15)
    8-14(12)17(20-19-10)11-2-
    4-13(18)5-3-11/h2-5,7-8H,
    6,9,18H2,1H3;
    LFBZZHVSGAHQPP-UHFFFAOYSA-N    		 CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1; Nc
    1ccc(cc1)C1=NN=C(C)Cc2cc3OCOc3cc21; CC1=
    NN=C(c2cc3c(cc2C1)OCO3)c4ccc(cc4)N    		 4-[(5S,8R)-8-methyl-6,7,8,9-tetrahydro-2H,5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]aniline
    12729 A1AB6 1 C25 H19 F5 N4 O3 InChI=1S/C25H19F5N4O3/c26
    -19-7-10-21(22(27)11-19)2
    4(36,13-34-15-31-14-33-34
    )12-32-23(35)18-3-1-16(2-
    4-18)17-5-8-20(9-6-17)37-
    25(28,29)30/h1-11,14-15,3
    6H,12-13H2,(H,32,35)/t24-
    /m0/s1;
    QMPFWCWUYMNPNU-DEOSSOPVSA-N    		 c1cc(ccc1c2ccc(cc2)OC(F)(F)F)C(=O)NCC(Cn
    3cncn3)(c4ccc(cc4F)F)O; O[C](CNC(=O)c1cc
    c(cc1)c2ccc(OC(F)(F)F)cc2)(Cn3cncn3)c4cc
    c(F)cc4F; OC(CNC(=O)c1ccc(cc1)c1ccc(OC(F
    )(F)F)cc1)(Cn1cncn1)c1ccc(F)cc1F; c1cc(c
    cc1c2ccc(cc2)OC(F)(F)F)C(=O)NC[C@](Cn3cn
    cn3)(c4ccc(cc4F)F)O; O[C@@](CNC(=O)c1ccc
    (cc1)c2ccc(OC(F)(F)F)cc2)(Cn3cncn3)c4ccc
    (F)cc4F    		 N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-4'-(trifluoromethoxy)[1,1'-biphenyl]-4-carboxamide
    12730 A1AB7
    CHEMBL5565409    		 3 C24 H29 N7 O4 InChI=1S/C24H29N7O4/c1-16
    -18(23(29-30(16)2)24(34)2
    8-15-21(32)33)6-13-35-19-
    4-3-7-27-22(19)17-5-8-26-
    20(14-17)31-11-9-25-10-12
    -31/h3-5,7-8,14,25H,6,9-1
    3,15H2,1-2H3,(H,28,34)(H,
    32,33);
    DIEPVGQTGONRKV-UHFFFAOYSA-N    		 Cc1c(c(nn1C)C(=O)NCC(=O)O)CCOc2cccnc2c3c
    cnc(c3)N4CCNCC4; O=C(NCC(=O)O)c1nn(C)c(C
    )c1CCOc1cccnc1c1ccnc(c1)N1CCNCC1; Cn1nc(
    C(=O)NCC(O)=O)c(CCOc2cccnc2c3ccnc(c3)N4C
    CNCC4)c1C    		 N-[1,5-dimethyl-4-(2-{[(2M)-2'-(piperazin-1-yl)[2,4'-bipyridin]-3-yl]oxy}ethyl)-1H-pyrazole-3-carbonyl]glycine
    12731 A1AB8
    CHEMBL5570385    		 3 C31 H36 N6 O3 InChI=1S/C31H36N6O3/c1-22
    -25(30(34-35(22)2)31(38)3
    7-16-19-39-20-17-37)10-18
    -40-27-8-7-23-5-3-4-6-26(
    23)29(27)24-9-11-33-28(21
    -24)36-14-12-32-13-15-36/
    h3-9,11,21,32H,10,12-20H2
    ,1-2H3;
    DUUNCVRAOLWCAR-UHFFFAOYSA-N    		 Cn1nc(C(=O)N2CCOCC2)c(CCOc3ccc4ccccc4c3c
    5ccnc(c5)N6CCNCC6)c1C; O=C(c1nn(C)c(C)c1
    CCOc1ccc2ccccc2c1c1ccnc(c1)N1CCNCC1)N1CC
    OCC1; Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3ccc
    4ccccc4c3c5ccnc(c5)N6CCNCC6    		 {1,5-dimethyl-4-[2-({(1P)-1-[2-(piperazin-1-yl)pyridin-4-yl]naphthalen-2-yl}oxy)ethyl]-1H-pyrazol-3-yl}(morpholin-4-yl)methanone
    12732 A1AB9 15 C13 H8 Cl N5 O InChI=1S/C13H8ClN5O/c14-1
    2-9(5-15)13(17-6-16-12)18
    -8-1-2-10-7(3-8)4-11(20)1
    9-10/h1-3,6H,4H2,(H,19,20
    )(H,16,17,18);
    NYUGSENNHNQLPG-UHFFFAOYSA-N    		 c1cc2c(cc1Nc3c(c(ncn3)Cl)C#N)CC(=O)N2; C
    lc1ncnc(Nc2ccc3NC(=O)Cc3c2)c1C#N; N#Cc1c
    (Cl)ncnc1Nc1cc2CC(=O)Nc2cc1    		 4-chloro-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrimidine-5-carbonitrile
    12733 A1ABA 1 C12 H14 F3 N O2 InChI=1S/C12H14F3NO2/c13-
    12(14,15)10-1-2-11(9(7-10
    )8-17)16-3-5-18-6-4-16/h1
    -2,7,17H,3-6,8H2;
    KYVJYGRFMSNHDV-UHFFFAOYSA-N    		 OCc1cc(ccc1N2CCOCC2)C(F)(F)F; c1cc(c(cc1
    C(F)(F)F)CO)N2CCOCC2; FC(F)(F)c1cc(CO)c(
    cc1)N1CCOCC1    		 [2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol
    12734 A1ABB 1 C9 H6 O3 S InChI=1S/C9H6O3S/c10-9(11
    )8-4-3-7(13-8)6-2-1-5-12-
    6/h1-5H,(H,10,11);
    ZASUJVQPFQRFPQ-UHFFFAOYSA-N    		 OC(=O)c1ccc(s1)c1occc1; OC(=O)c1sc(cc1)c
    2occc2; c1cc(oc1)c2ccc(s2)C(=O)O    		 (5P)-5-(furan-2-yl)thiophene-2-carboxylic acid
    12735 A1ABC 1 C10 H13 N O2 S InChI=1S/C10H13NO2S/c1-14
    (12,13)11-8-4-6-9-5-2-3-7
    -10(9)11/h2-3,5,7H,4,6,8H
    2,1H3;
    ZOPZYWPRKRGGTC-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCCc2ccccc21; C[S](=O)(=O)N1
    CCCc2ccccc12; CS(=O)(=O)N1CCCc2c1cccc2    		 1-(methanesulfonyl)-1,2,3,4-tetrahydroquinoline
    12736 A1ABD
    CHEMBL253341    		 1 C9 H11 N O2 InChI=1S/C9H11NO2/c1-2-10
    -8-5-3-7(4-6-8)9(11)12/h3
    -6,10H,2H2,1H3,(H,11,12);
    SWXFMMWYVSYQGF-UHFFFAOYSA-N    		 CCNc1ccc(cc1)C(O)=O; CCNc1ccc(cc1)C(=O)O 4-(ethylamino)benzoic acid
    12737 A1ABE
    CHEMBL5219161    		 0 C11 H8 O3 InChI=1S/C11H8O3/c12-11(1
    3)9-4-1-3-8(7-9)10-5-2-6-
    14-10/h1-7H,(H,12,13);
    RQVVFGRDMHDHNI-UHFFFAOYSA-N    		 OC(=O)c1cccc(c1)c2occc2; c1cc(cc(c1)C(=O
    )O)c2ccco2; O=C(O)c1cccc(c1)c1ccco1    		 (3M)-3-(furan-2-yl)benzoic acid
    12738 A1ABF 1 C12 H8 N2 O InChI=1S/C12H8N2O/c13-9-1
    0-4-6-11(7-5-10)15-12-3-1
    -2-8-14-12/h1-8H;
    ZVQAOOXNUVKQML-UHFFFAOYSA-N    		 N#Cc1ccc(cc1)Oc1ccccn1; c1ccnc(c1)Oc2ccc
    (cc2)C#N; N#Cc1ccc(Oc2ccccn2)cc1    		 4-[(pyridin-2-yl)oxy]benzonitrile
    12739 A1ABG
    CHEMBL1872381    		 1 C15 H17 N3 S InChI=1S/C15H17N3S/c1-16-
    15(19)18(11-13-6-3-2-4-7-
    13)12-14-8-5-9-17-10-14/h
    2-10H,11-12H2,1H3,(H,16,1
    9);
    DSMRJWBOXYJVMG-UHFFFAOYSA-N    		 CNC(=S)N(Cc1ccccc1)Cc2cccnc2; CNC(=S)N(C
    c1ccccc1)Cc1cccnc1    		 N-benzyl-N'-methyl-N-[(pyridin-3-yl)methyl]thiourea
    12740 A1ABH 1 C14 H10 Cl F N2 O InChI=1S/C14H10ClFN2O/c15
    -9-5-3-6-10(16)12(9)13-17
    -11-7-2-1-4-8(11)14(19)18
    -13/h1-7,13,17H,(H,18,19)
    /t13-/m0/s1;
    DUZLGCVFNSELGL-ZDUSSCGKSA-N    		 Fc1cccc(Cl)c1[C@@H]2NC(=O)c3ccccc3N2; c1
    ccc2c(c1)C(=O)NC(N2)c3c(cccc3Cl)F; c1ccc
    2c(c1)C(=O)N[C@H](N2)c3c(cccc3Cl)F; Fc1c
    ccc(Cl)c1C1Nc2ccccc2C(=O)N1; Fc1cccc(Cl)
    c1[CH]2NC(=O)c3ccccc3N2    		 (2S)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
    12741 A1ABI 1 C16 H19 N O4 InChI=1S/C16H19NO4/c1-4-2
    0-16(19)12-8-17(10(3)18)1
    3-11-7-5-6-9(2)14(11)21-1
    5(12)13/h5-7,12-13,15H,4,
    8H2,1-3H3/t12-,13+,15+/m1
    /s1;
    ZKBHRRUVLLYBJN-IPYPFGDCSA-N    		 O=C(OCC)C1CN(C2c3cccc(C)c3OC12)C(C)=O; C
    COC(=O)[CH]1CN([CH]2[CH]1Oc3c(C)cccc23)C
    (C)=O; CCOC(=O)C1CN(C2C1Oc3c2cccc3C)C(=O
    )C; CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c(
    C)cccc23)C(C)=O; CCOC(=O)[C@@H]1CN([C@@H
    ]2[C@H]1Oc3c2cccc3C)C(=O)C    		 ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
    12742 A1ABJ 1 C10 H13 N O4 S InChI=1S/C10H13NO4S/c12-6
    -5-11-7-9(13)8-3-1-2-4-10
    (8)16(11,14)15/h1-4,9,12-
    13H,5-7H2/t9-/m0/s1;
    JXKGNMMMIUVTPS-VIFPVBQESA-N    		 OC1CN(CCO)S(=O)(=O)c2ccccc21; OCCN1C[C@H
    ](O)c2ccccc2[S]1(=O)=O; c1ccc2c(c1)C(CN(
    S2(=O)=O)CCO)O; OCCN1C[CH](O)c2ccccc2[S]
    1(=O)=O; c1ccc2c(c1)[C@H](CN(S2(=O)=O)CC
    O)O    		 (4R)-4-hydroxy-2-(2-hydroxyethyl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
    12743 A1ABK 2 C13 H17 N O5 S InChI=1S/C13H17NO5S/c1-3-
    10-13(16)9-6-4-5-7-11(9)2
    0(17,18)14(10)8-12(15)19-
    2/h4-7,10,13,16H,3,8H2,1-
    2H3/t10-,13+/m1/s1;
    UMEAPODGVBXJKU-MFKMUULPSA-N    		 CCC1C(c2ccccc2S(=O)(=O)N1CC(=O)OC)O; CC[
    C@@H]1[C@H](c2ccccc2S(=O)(=O)N1CC(=O)OC)
    O; CC[CH]1[CH](O)c2ccccc2[S](=O)(=O)N1CC
    (=O)OC; CC[C@@H]1[C@@H](O)c2ccccc2[S](=O
    )(=O)N1CC(=O)OC; O=C(OC)CN1C(CC)C(O)c2cc
    ccc2S1(=O)=O    		 methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate
    12744 A1ABL 2 C12 H16 O3 InChI=1S/C12H16O3/c13-9-1
    0-3-1-2-4-12(10)15-11-5-7
    -14-8-6-11/h1-4,11,13H,5-
    9H2;
    RMRHXMQGVDIPCL-UHFFFAOYSA-N    		 OCc1ccccc1OC1CCOCC1; c1ccc(c(c1)CO)OC2CC
    OCC2; OCc1ccccc1OC2CCOCC2    		 {2-[(oxan-4-yl)oxy]phenyl}methanol
    12745 A1ABM 1 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c1-9-
    2-3-12-11(6-9)14-10(8-18-
    12)7-16-13(17)4-5-15(14)1
    6/h2-3,6,10,14H,4-5,7-8H2
    ,1H3/t10-,14-/m0/s1;
    HJFKKRPETMIKDW-HZMBPMFUSA-N    		 Cc1ccc2c(c1)[C@@H]3[C@@H](CN4N3CCC4=O)CO
    2; Cc1ccc2OC[CH]3CN4N(CCC4=O)[CH]3c2c1;
    Cc1ccc2c(c1)C3C(CN4N3CCC4=O)CO2; Cc1cc2C
    3N4CCC(=O)N4CC3COc2cc1; Cc1ccc2OC[C@@H]3
    CN4N(CCC4=O)[C@@H]3c2c1    		 (6aR,8R,12R,12aS)-2-methyl-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
    12746 A1ABN 1 C18 H25 N3 O InChI=1S/C18H25N3O/c19-18
    (22)15-11-21-9-8-20(10-13
    -6-7-13)12-16(21)17(15)14
    -4-2-1-3-5-14/h1-5,13,15-
    17H,6-12H2,(H2,19,22)/t15
    -,16-,17+/m1/s1;
    WOFJHRFOLYRTIS-ZACQAIPSSA-N    		 NC(=O)[C@@H]1CN2CCN(CC3CC3)C[C@@H]2[C@H]
    1c4ccccc4; NC(=O)C1CN2CCN(CC2C1c1ccccc1)
    CC1CC1; c1ccc(cc1)[C@H]2[C@@H](CN3[C@@H]
    2CN(CC3)CC4CC4)C(=O)N; NC(=O)[CH]1CN2CCN
    (CC3CC3)C[CH]2[CH]1c4ccccc4; c1ccc(cc1)C
    2C(CN3C2CN(CC3)CC4CC4)C(=O)N    		 (5R,7S,8R,8aS)-2-(cyclopropylmethyl)-8-phenyloctahydropyrrolo[1,2-a]pyrazine-7-carboxamide
    12747 A1ABO 1 C6 H11 F3 N2 InChI=1S/C6H11F3N2/c7-6(8
    ,9)5-1-2-10-3-4-11-5/h5,1
    0-11H,1-4H2/t5-/m0/s1;
    FEWVFBNFNPVYAK-YFKPBYRVSA-N    		 FC(F)(F)[C@@H]1CCNCCN1; FC(F)(F)C1CCNCCN
    1; C1CNCCNC1C(F)(F)F; C1CNCCN[C@@H]1C(F)
    (F)F; FC(F)(F)[CH]1CCNCCN1    		 (5S)-5-(trifluoromethyl)-1,4-diazepane
    12748 A1ABP 1 C9 H12 Cl N3 S InChI=1S/C9H12ClN3S/c10-8
    -3-1-7(2-4-8)5-6-12-9(14)
    13-11/h1-4H,5-6,11H2,(H2,
    12,13,14);
    ZLRCVMRQYKDFAL-UHFFFAOYSA-N    		 Clc1ccc(CCNC(=S)NN)cc1; NNC(=S)NCCc1ccc(
    Cl)cc1; c1cc(ccc1CCNC(=S)NN)Cl    		 N-[2-(4-chlorophenyl)ethyl]hydrazinecarbothioamide
    12749 A1ABQ 1 C10 H11 F N2 S InChI=1S/C10H11FN2S/c1-7-
    6-12-10(14-7)13-9-4-2-8(1
    1)3-5-9/h2-5,7H,6H2,1H3,(
    H,12,13)/t7-/m0/s1;
    QAZPKSKUOOWBMI-ZETCQYMHSA-N    		 C[C@H]1CN=C(Nc2ccc(F)cc2)S1; C[C@H]1CN=C
    (S1)Nc2ccc(cc2)F; CC1CN=C(S1)Nc2ccc(cc2)
    F; C[CH]1CN=C(Nc2ccc(F)cc2)S1; CC1CN=C(N
    c2ccc(F)cc2)S1    		 (5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
    12750 A1ABR 1 C10 H7 N O2 InChI=1S/C10H7NO2/c11-5-7
    -6-13-9-4-2-1-3-8(9)10(7)
    12/h1-4,7H,6H2/t7-/m1/s1;
    MZZVBVGLGSXYBA-SSDOTTSWSA-N    		 O=C1[CH](COc2ccccc12)C#N; O=C1c2ccccc2OC
    C1C#N; c1ccc2c(c1)C(=O)C(CO2)C#N; c1ccc2
    c(c1)C(=O)[C@@H](CO2)C#N; O=C1[C@@H](COc
    2ccccc12)C#N    		 (3R)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-carbonitrile
    12751 A1ABS 1 C13 H16 N2 O S InChI=1S/C13H16N2OS/c1-2-
    12(16)14-13(17)15-9-5-7-1
    0-6-3-4-8-11(10)15/h3-4,6
    ,8H,2,5,7,9H2,1H3,(H,14,1
    6,17);
    JIWDKCWXODYTFV-UHFFFAOYSA-N    		 CCC(=O)NC(=S)N1CCCc2ccccc21; CCC(=O)NC(=
    S)N1CCCc2ccccc12; CCC(=O)NC(=S)N1CCCc2c1
    cccc2    		 N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide
    12752 A1ABT 1 C14 H17 N3 O InChI=1S/C14H17N3O/c1-15-
    8-10-9-17-13(18)6-7-16(17
    )14(10)11-4-2-3-5-12(11)1
    5/h2-5,10,14H,6-9H2,1H3/t
    10-,14+/m1/s1;
    YMPPAOWOIQRIMM-YGRLFVJLSA-N    		 CN1CC2CN3C(=O)CCN3C2c4c1cccc4; CN1C[C@@H
    ]2CN3N(CCC3=O)[C@@H]2c4ccccc14; CN1C[C@@
    H]2CN3C(=O)CCN3[C@@H]2c4c1cccc4; O=C1CCN
    2C3c4ccccc4N(C)CC3CN12; CN1C[CH]2CN3N(CC
    C3=O)[CH]2c4ccccc14    		 (6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one
    12753 A1ABU
    CHEMBL309711    		 1 C13 H17 N3 O InChI=1S/C13H17N3O/c17-12
    -13(6-8-14-9-7-13)16(10-1
    5-12)11-4-2-1-3-5-11/h1-5
    ,14H,6-10H2,(H,15,17);
    HTQWGIHCFPWKAS-UHFFFAOYSA-N    		 c1ccc(cc1)N2CNC(=O)C23CCNCC3; O=C1NCN(c2
    ccccc2)C13CCNCC3; O=C1NCN(c2ccccc2)C21CC
    NCC2    		 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
    12754 A1ABV 1 C11 H15 N O3 S InChI=1S/C11H15NO3S/c1-8(
    2)12-7-10(13)9-5-3-4-6-11
    (9)16(12,14)15/h3-6,8,10,
    13H,7H2,1-2H3/t10-/m1/s1;
    POZDFSDLONLUBY-SNVBAGLBSA-N    		 CC(C)N1C[C@H](c2ccccc2S1(=O)=O)O; CC(C)N
    1CC(c2ccccc2S1(=O)=O)O; CC(C)N1C[CH](O)c
    2ccccc2[S]1(=O)=O; CC(C)N1CC(O)c2ccccc2S
    1(=O)=O; CC(C)N1C[C@@H](O)c2ccccc2[S]1(=
    O)=O    		 (4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
    12755 A1ABW 1 C16 H20 N2 O3 InChI=1S/C16H20N2O3/c19-1
    5-14-7-9-18(8-6-13(14)10-
    17-15)16(20)21-11-12-4-2-
    1-3-5-12/h1-5,13-14H,6-11
    H2,(H,17,19)/t13-,14+/m1/
    s1;
    YNKIXIFLPXUZOD-KGLIPLIRSA-N    		 O=C1NC[CH]2CCN(CC[CH]12)C(=O)OCc3ccccc3;
    O=C(OCc1ccccc1)N1CCC2CNC(=O)C2CC1; c1cc
    c(cc1)COC(=O)N2CC[C@@H]3CNC(=O)[C@H]3CC2
    ; O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)OCc3ccc
    cc3; c1ccc(cc1)COC(=O)N2CCC3CNC(=O)C3CC2    		 benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
    12756 A1ABX 1 C11 H15 N O4 S InChI=1S/C11H15NO4S/c1-16
    -10-8-12(6-7-13)17(14,15)
    11-5-3-2-4-9(10)11/h2-5,1
    0,13H,6-8H2,1H3/t10-/m0/s
    1;
    FONIBLSHTNENTL-JTQLQIEISA-N    		 COC1CN(CCO)S(=O)(=O)c2ccccc21; CO[CH]1CN
    (CCO)[S](=O)(=O)c2ccccc12; CO[C@H]1CN(CC
    O)[S](=O)(=O)c2ccccc12; COC1CN(S(=O)(=O)
    c2c1cccc2)CCO; CO[C@H]1CN(S(=O)(=O)c2c1c
    ccc2)CCO    		 (4R)-2-(2-hydroxyethyl)-4-methoxy-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
    12757 A1ABY 1 C15 H20 N2 O3 InChI=1S/C15H20N2O3/c1-10
    (18)17-9-14(20-15-4-2-3-7
    -16-15)12-8-11(17)5-6-13(
    12)19/h2-4,7,11-14,19H,5-
    6,8-9H2,1H3/t11-,12-,13+,
    14-/m0/s1;
    FEMVTOSQVHQYPQ-FQUUOJAGSA-N    		 CC(=O)N1C[CH](Oc2ccccn2)[CH]3C[CH]1CC[CH
    ]3O; CC(=O)N1C[C@H](Oc2ccccn2)[C@H]3C[C@
    @H]1CC[C@H]3O; CC(=O)N1C[C@@H]([C@H]2C[C
    @@H]1CC[C@H]2O)Oc3ccccn3; CC(=O)N1CC(Oc2
    ccccn2)C2CC1CCC2O; CC(=O)N1CC(C2CC1CCC2O
    )Oc3ccccn3    		 1-{(1S,4R,5S,6R)-6-hydroxy-4-[(pyridin-2-yl)oxy]-2-azabicyclo[3.3.1]nonan-2-yl}ethan-1-one
    12758 A1ABZ 2 C18 H19 N4 O7 P InChI=1S/C18H19N4O7P/c1-1
    0-16(23)14(12(7-20-10)9-2
    9-30(26,27)28)8-21-15(18(
    24)25)5-11-6-22-17-13(11)
    3-2-4-19-17/h2-4,6-8,20,2
    3H,5,9H2,1H3,(H,19,22)(H,
    24,25)(H2,26,27,28)/b14-8
    -,21-15+;
    DXWNFHNHJCXRNK-USDIAXPHSA-N    		 CC1=C(C(=CN=C(Cc2c[nH]c3c2cccn3)C(=O)O)C
    (=CN1)COP(=O)(O)O)O; CC1=C(O)C(=C\N=C(Cc
    2c[nH]c3ncccc23)C(O)=O)/C(=CN1)CO[P](O)(
    O)=O; CC1=C(/C(=C\N=C(/Cc2c[nH]c3c2cccn3
    )\C(=O)O)/C(=CN1)COP(=O)(O)O)O; CC1=C(O)
    C(=CN=C(Cc2c[nH]c3ncccc23)C(O)=O)C(=CN1)
    CO[P](O)(O)=O; O=C(O)C(\Cc1c[NH]c2ncccc2
    1)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O    		 (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
    12759 A1AC0 2 C18 H21 N O8 InChI=1S/C18H21NO8/c1-8-5
    -14(22)26-12-6-10(3-4-11(
    8)12)25-18-15(19-9(2)21)1
    7(24)16(23)13(7-20)27-18/
    h3-6,13,15-18,20,23-24H,7
    H2,1-2H3,(H,19,21)/t13-,1
    5-,16-,17-,18-/m1/s1;
    QCTHLCFVVACBSA-JVNHZCFISA-N    		 CC1=CC(=O)Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H
    ]([C@@H]([C@H](O3)CO)O)O)NC(=O)C; CC(=O)
    NC1C(O)C(O)C(CO)OC1Oc1cc2OC(=O)C=C(C)c2c
    c1; CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)
    CO)O)O)NC(=O)C; CC(=O)N[CH]1[CH](O)[CH](
    O)[CH](CO)O[CH]1Oc2ccc3C(=CC(=O)Oc3c2)C;
    CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C
    O)O[C@H]1Oc2ccc3C(=CC(=O)Oc3c2)C    		 4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside
    12760 A1AC1 24 C20 H22 N2 O2 S InChI=1S/C20H22N2O2S/c1-3
    -25-18-11-7-6-10-17(18)21
    -19(23)12-14(2)22-13-15-8
    -4-5-9-16(15)20(22)24/h4-
    11,14H,3,12-13H2,1-2H3,(H
    ,21,23)/t14-/m1/s1;
    FIHKSVOKNUVXAB-CQSZACIVSA-N    		 CCSc1ccccc1NC(=O)CC(C)N2Cc3ccccc3C2=O; C
    CSc1ccccc1NC(=O)C[CH](C)N2Cc3ccccc3C2=O;
    CCSc1ccccc1NC(=O)CC(C)N1Cc2ccccc2C1=O;
    CCSc1ccccc1NC(=O)C[C@@H](C)N2Cc3ccccc3C2
    =O    		 (3R)-N-[2-(ethylsulfanyl)phenyl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide
    12761 A1AC4 2 C32 H47 N5 O6 S InChI=1S/C32H47N5O6S/c1-2
    1(43-16-22-7-5-4-6-8-22)2
    6(30(41)35-9-11-42-12-10-
    35)34-27(38)24-15-36(29(4
    0)25-14-33-20-44-25)17-32
    (24)18-37(19-32)28(39)23-
    13-31(23,2)3/h14,20-24,26
    H,4-13,15-19H2,1-3H3,(H,3
    4,38)/t21-,23-,24?,26+/m1
    /s1;
    NGKYDOYICDCFRF-NZMKUBJDSA-N    		 O=C(N1CC2(CN(C2)C(=O)C2CC2(C)C)C(C1)C(=O
    )NC(C(=O)N1CCOCC1)C(C)OCC1CCCCC1)c1cncs1
    ; CC(C(C(=O)N1CCOCC1)NC(=O)C2CN(CC23CN(C
    3)C(=O)C4CC4(C)C)C(=O)c5cncs5)OCC6CCCCC6
    ; C[C@H]([C@@H](C(=O)N1CCOCC1)NC(=O)[C@@
    H]2CN(CC23CN(C3)C(=O)[C@H]4CC4(C)C)C(=O)
    c5cncs5)OCC6CCCCC6; C[CH](OCC1CCCCC1)[CH
    ](NC(=O)[CH]2CN(CC23CN(C3)C(=O)[CH]4CC4(
    C)C)C(=O)c5scnc5)C(=O)N6CCOCC6; C[C@@H](
    OCC1CCCCC1)[C@H](NC(=O)[C@@H]2CN(CC23CN(
    C3)C(=O)[C@H]4CC4(C)C)C(=O)c5scnc5)C(=O)
    N6CCOCC6    		 (8R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(morpholin-4-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-6-(1,3-thiazole-5-carbonyl)-2,6-diazaspiro[3.4]octane-8-carboxamide
    12762 A1AC5 2 C37 H52 N6 O5 InChI=1S/C37H52N6O5/c1-25
    (48-16-15-26-11-7-5-8-12-
    26)31(33(45)38-4)40-32(44
    )30-21-41(22-37(30)23-42(
    24-37)35(47)29-17-36(29,2
    )3)34(46)28-18-39-43(20-2
    8)19-27-13-9-6-10-14-27/h
    6,9-10,13-14,18,20,25-26,
    29-31H,5,7-8,11-12,15-17,
    19,21-24H2,1-4H3,(H,38,45
    )(H,40,44)/t25-,29-,30?,3
    1+/m1/s1;
    UVZNYNNQQMCMKG-XDOPDHMJSA-N    		 C[C@H]([C@@H](C(=O)NC)NC(=O)[C@@H]1CN(CC
    12CN(C2)C(=O)[C@H]3CC3(C)C)C(=O)c4cnn(c4
    )Cc5ccccc5)OCCC6CCCCC6; CNC(=O)[CH](NC(=
    O)[CH]1CN(CC12CN(C2)C(=O)[CH]3CC3(C)C)C(
    =O)c4cnn(Cc5ccccc5)c4)[CH](C)OCCC6CCCCC6
    ; CNC(=O)C(NC(=O)C1CN(CC21CN(C2)C(=O)C1C
    C1(C)C)C(=O)c1cn(Cc2ccccc2)nc1)C(C)OCCC1
    CCCCC1; CNC(=O)[C@@H](NC(=O)[C@@H]1CN(CC
    12CN(C2)C(=O)[C@H]3CC3(C)C)C(=O)c4cnn(Cc
    5ccccc5)c4)[C@@H](C)OCCC6CCCCC6; CC(C(C(
    =O)NC)NC(=O)C1CN(CC12CN(C2)C(=O)C3CC3(C)
    C)C(=O)c4cnn(c4)Cc5ccccc5)OCCC6CCCCC6    		 (8R)-6-(1-benzyl-1H-pyrazole-4-carbonyl)-N-[(2S,3R)-3-(2-cyclohexylethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxamide
    12763 A1AC6
    CHEMBL5593547    		 2 C19 H19 Br N2 O4 InChI=1S/C19H19BrN2O4/c1-
    25-17-10-15(7-4-13(17)9-1
    6-11-26-19(24)22-16)21-18
    (23)8-12-2-5-14(20)6-3-12
    /h2-7,10,16H,8-9,11H2,1H3
    ,(H,21,23)(H,22,24)/t16-/
    m0/s1;
    GVSSEJUGEJTADP-INIZCTEOSA-N    		 COc1cc(ccc1C[C@H]2COC(=O)N2)NC(=O)Cc3ccc
    (cc3)Br; Brc1ccc(cc1)CC(=O)Nc1cc(OC)c(CC
    2NC(=O)OC2)cc1; COc1cc(ccc1CC2COC(=O)N2)
    NC(=O)Cc3ccc(cc3)Br; COc1cc(NC(=O)Cc2ccc
    (Br)cc2)ccc1C[CH]3COC(=O)N3; COc1cc(NC(=
    O)Cc2ccc(Br)cc2)ccc1C[C@H]3COC(=O)N3    		 2-(4-bromophenyl)-N-(3-methoxy-4-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}phenyl)acetamide
    12764 A1AC7 0 C30 H30 N8 O InChI=1S/C30H30N8O/c1-19-
    13-28(37-30(31)33-19)35-2
    3-14-20(18-38(2)3)15-24(1
    7-23)36-29(39)21-7-6-8-22
    (16-21)34-27-11-12-32-26-
    10-5-4-9-25(26)27/h4-17H,
    18H2,1-3H3,(H,32,34)(H,36
    ,39)(H3,31,33,35,37)/p+1;
    FJKSIMNYGCBSRZ-UHFFFAOYSA-O    		 C[N+](C)Cc1cc(NC(=O)c2cccc(Nc3ccnc4ccccc
    34)c2)cc(Nc5cc(C)nc(N)n5)c1; Cc1cc(nc(n1
    )N)Nc2cc(cc(c2)NC(=O)c3cccc(c3)Nc4ccnc5c
    4cccc5)C[N+](C)C; Cc1cc(Nc2cc(C[NH+](C)C
    )cc(NC(=O)c3cccc(Nc4ccnc5ccccc54)c3)c2)n
    c(N)n1    		 N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(dimethylamino)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide
    12765 A1AC8 1 C28 H32 N3 O6 InChI=1S/C28H31N3O6/c1-18
    -24(27(32)36-3)26(21-11-7
    -12-22(15-21)31(34)35)25(
    19(2)29-18)28(33)37-23-13
    -8-14-30(17-23)16-20-9-5-
    4-6-10-20/h4-7,9-12,15,23
    ,26H,8,13-14,16-17H2,1-3H
    3,(H-,29,32,33,34,35)/p+1
    /t23-,26-/m1/s1;
    ZSDRHNUSGPVYDV-ZEQKJWHPSA-O    		 COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)[N+
    ](O)=O)C(=O)O[C@@H]3CCCN(C3)Cc4ccccc4)C;
    O=[N+](O)c1cccc(c1)C1C(C(=O)OC)=C(C)NC(
    C)=C1C(=O)OC1CCCN(Cc2ccccc2)C1; CC1=C(C(
    C(=C(N1)C)C(=O)OC2CCCN(C2)Cc3ccccc3)c4cc
    cc(c4)[N+](=O)O)C(=O)OC; CC1=C([C@H](C(=
    C(N1)C)C(=O)O[C@@H]2CCCN(C2)Cc3ccccc3)c4
    cccc(c4)[N+](=O)O)C(=O)OC; COC(=O)C1=C(C
    )NC(=C([CH]1c2cccc(c2)[N+](O)=O)C(=O)O[C
    H]3CCCN(C3)Cc4ccccc4)C    		 (3R)-1-benzylpiperidin-3-yl methyl (2R,3R,4R,5R,6S)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate
    12766 A1AC9 1 C38 H40 N2 O6 InChI=1S/C38H40N2O6/c1-39
    -15-13-25-20-32(42-4)34-2
    2-28(25)29(39)17-23-7-10-
    27(11-8-23)45-33-19-24(9-
    12-31(33)41-3)18-30-36-26
    (14-16-40(30)2)21-35(43-5
    )37(44-6)38(36)46-34/h7-1
    2,14,16,19-22,29-30H,13,1
    5,17-18H2,1-6H3/t29-,30?/
    m0/s1;
    OUHWUXGBWHCKDH-UFXYQILXSA-N    		 COc1ccc2C[C@@H]3N(C)C=Cc4cc(OC)c(OC)c(Oc
    5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC
    )c34; COc1ccc2C[CH]3N(C)C=Cc4cc(OC)c(OC)
    c(Oc5cc6[CH](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc
    5OC)c34; COc1c(OC)cc2C=CN(C)C3Cc4ccc(OC)
    c(c4)Oc4ccc(cc4)CC4c5cc(Oc1c32)c(OC)cc5C
    CN4C; CN1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5cc(
    ccc5OC)CC6c7c(cc(c(c7O3)OC)OC)C=CN6C)OC;
    CN1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5cc(
    ccc5OC)CC6c7c(cc(c(c7O3)OC)OC)C=CN6C)OC    		 6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman
    12767 A1ACA 15 C12 H8 Br Cl N4 O InChI=1S/C12H8BrClN4O/c13
    -8-5-15-12(14)18-11(8)16-
    7-1-2-9-6(3-7)4-10(19)17-
    9/h1-3,5H,4H2,(H,17,19)(H
    ,15,16,18);
    SJAZGXTVTZRNRI-UHFFFAOYSA-N    		 Brc1cnc(Cl)nc1Nc1cc2CC(=O)Nc2cc1; Clc1nc
    c(Br)c(Nc2ccc3NC(=O)Cc3c2)n1; c1cc2c(cc1
    Nc3c(cnc(n3)Cl)Br)CC(=O)N2    		 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
    12768 A1ACB 15 C13 H11 Cl N4 O S InChI=1S/C13H11ClN4OS/c1-
    20-13-15-6-9(14)12(18-13)
    16-8-2-3-10-7(4-8)5-11(19
    )17-10/h2-4,6H,5H2,1H3,(H
    ,17,19)(H,15,16,18);
    WEMZFBNUWFOLKU-UHFFFAOYSA-N    		 CSc1ncc(c(n1)Nc2ccc3c(c2)CC(=O)N3)Cl; CS
    c1ncc(Cl)c(Nc2ccc3NC(=O)Cc3c2)n1; Clc1cn
    c(SC)nc1Nc1cc2CC(=O)Nc2cc1    		 5-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one
    12769 A1ACC 15 C15 H9 Cl N6 O InChI=1S/C15H9ClN6O/c16-1
    2-5-13(22-15(21-12)9(6-17
    )7-18-22)19-10-1-2-11-8(3
    -10)4-14(23)20-11/h1-3,5,
    7,19H,4H2,(H,20,23);
    BOYDRCLOWAYCQF-UHFFFAOYSA-N    		 O=C1Cc2cc(ccc2N1)Nc1cc(Cl)nc2c(cnn12)C#N
    ; c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)Cl)CC(=O)
    N2; Clc1cc(Nc2ccc3NC(=O)Cc3c2)n4ncc(C#N)
    c4n1    		 (8S)-5-chloro-7-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    12770 A1ACD
    CHEMBL1162299    		 2 C11 H19 N2 O13 P3 InChI=1S/C11H19N2O13P3/c1
    -6-3-13(11(16)12-10(6)15)
    9-2-7(14)8(25-9)4-24-27(1
    7,18)5-28(19,20)26-29(21,
    22)23/h3,7-9,14H,2,4-5H2,
    1H3,(H,17,18)(H,19,20)(H,
    12,15,16)(H2,21,22,23)/t7
    -,8-,9-/m1/s1;
    AFUOLHFRDGMFSB-IWSPIJDZSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O; CC1=CN
    ([C@H]2C[C@@H](O)[C@@H](CO[P](O)(=O)C[P]
    (O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; O=P(O
    )(O)OP(=O)(O)CP(=O)(O)OCC1OC(CC1O)N1C=C(
    C)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O
    2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O; CC1=C
    N([CH]2C[CH](O)[CH](CO[P](O)(=O)C[P](O)(
    =O)O[P](O)(O)=O)O2)C(=O)NC1=O    		 1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
    12771 A1ACE
    CHEMBL5433271    		 2 C35 H39 N O6 InChI=1S/C35H39NO6/c1-33-
    13-12-25(38)16-23(33)10-1
    1-26-27-17-30-35(29(40)19
    -37,34(27,2)18-28(39)31(2
    6)33)42-32(41-30)22-8-6-2
    0(7-9-22)14-21-4-3-5-24(3
    6)15-21/h3-9,12-13,15-16,
    26-28,30-32,37,39H,10-11,
    14,17-19,36H2,1-2H3/t26-,
    27-,28+,30+,31+,32+,33-,3
    4-,35+/m0/s1;
    MPEPSOPXQDGEHP-XSZYCUJUSA-N    		 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)
    C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25
    C(=O)CO)c6ccc(Cc7cccc(N)c7)cc6; C[C]12C[
    CH](O)[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH
    ]1C[CH]5O[CH](O[C]25C(=O)CO)c6ccc(Cc7ccc
    c(N)c7)cc6; CC12CC(C3C(C1CC4C2(OC(O4)c5c
    cc(cc5)Cc6cccc(c6)N)C(=O)CO)CCC7=CC(=O)C
    =CC37C)O; C[C@]12C[C@@H]([C@H]3[C@H]([C@
    @H]1C[C@@H]4[C@]2(O[C@@H](O4)c5ccc(cc5)C
    c6cccc(c6)N)C(=O)CO)CCC7=CC(=O)C=C[C@]37
    C)O; Nc1cccc(c1)Cc1ccc(cc1)C1OC2CC3C4CCC
    5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)C
    O    		 (4aR,4bS,5R,6aS,6bS,8R,9aR,10aR,10bR)-8-{4-[(3-aminophenyl)methyl]phenyl}-5-hydroxy-6b-(hydroxyacetyl)-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
    12772 A1ACH 1 C31 H33 F N6 O4 InChI=1S/C31H33FN6O4/c1-1
    7(39)38-16-26-22(20-6-2-3
    -7-24(20)35-26)14-28(38)3
    1(42)37-11-5-4-8-27(37)30
    (41)36-25(29(33)40)12-18-
    15-34-23-10-9-19(32)13-21
    (18)23/h2-3,6-7,9-10,13,1
    5,25,27-28,34-35H,4-5,8,1
    1-12,14,16H2,1H3,(H2,33,4
    0)(H,36,41)/t25-,27-,28-/
    m0/s1;
    VWCVSCYVDCSUOY-MYKRZTLLSA-N    		 CC(=O)N1Cc2c(c3ccccc3[nH]2)C[C@H]1C(=O)N
    4CCCC[C@H]4C(=O)N[C@@H](Cc5c[nH]c6c5cc(c
    c6)F)C(=O)N; CC(=O)N1Cc2[nH]c3ccccc3c2C[
    CH]1C(=O)N4CCCC[CH]4C(=O)N[CH](Cc5c[nH]c
    6ccc(F)cc56)C(N)=O; CC(=O)N1Cc2c(c3ccccc
    3[nH]2)CC1C(=O)N4CCCCC4C(=O)NC(Cc5c[nH]c
    6c5cc(cc6)F)C(=O)N; O=C(C1Cc2c3ccccc3[NH
    ]c2CN1C(C)=O)N1CCCCC1C(=O)NC(Cc1c[NH]c2c
    cc(F)cc21)C(N)=O; CC(=O)N1Cc2[nH]c3ccccc
    3c2C[C@H]1C(=O)N4CCCC[C@H]4C(=O)N[C@@H](
    Cc5c[nH]c6ccc(F)cc56)C(N)=O    		 Nalpha-{(2S)-1-[(3S)-2-acetyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidine-2-carbonyl}-5-fluoro-L-tryptophanamide
    12773 A1ACI 2 C27 H33 N5 O4 InChI=1S/C27H33N5O4/c1-16
    (33)30-24(27(2,3)4)26(36)
    32-15-18(34)13-23(32)25(3
    5)28-14-17-9-10-21(22-11-
    12-29-31-22)20-8-6-5-7-19
    (17)20/h5-12,18,23-24,34H
    ,13-15H2,1-4H3,(H,28,35)(
    H,29,31)(H,30,33)/t18-,23
    +,24-/m1/s1;
    SURFMMPUSCEGRF-PUZWTLIVSA-N    		 CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O
    )NCc2ccc(c3cc[nH]n3)c4ccccc24)C(C)(C)C;
    CC(=O)N[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NC
    c2ccc(c3cc[nH]n3)c4ccccc24)C(C)(C)C; CC(
    =O)NC(C(=O)N1CC(CC1C(=O)NCc2ccc(c3c2cccc
    3)c4cc[nH]n4)O)C(C)(C)C; CC(C)(C)C(NC(C)
    =O)C(=O)N1CC(O)CC1C(=O)NCc1ccc(c2cc[NH]n
    2)c2ccccc12; CC(=O)N[C@H](C(=O)N1C[C@@H]
    (C[C@H]1C(=O)NCc2ccc(c3c2cccc3)c4cc[nH]n
    4)O)C(C)(C)C    		 N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide
    12774 A1ACJ 8 C17 H15 Br N4 O6 InChI=1S/C17H15BrN4O6/c1-
    22-15(10-3-2-4-11(18)14(1
    0)27-6-5-23)21-12(13(24)1
    7(22)26)16(25)20-9-7-19-2
    8-8-9/h2-4,7-8,23-24H,5-6
    H2,1H3,(H,20,25);
    HNZOETDJOULZPF-UHFFFAOYSA-N    		 CN1C(=O)C(=C(N=C1c2cccc(Br)c2OCCO)C(=O)N
    c3conc3)O; CN1C(=NC(=C(C1=O)O)C(=O)Nc2cn
    oc2)c3cccc(c3OCCO)Br; O=C(Nc1conc1)C=1N=
    C(c2cccc(Br)c2OCCO)N(C)C(=O)C=1O    		 (2P)-2-[3-bromo-2-(2-hydroxyethoxy)phenyl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
    12775 A1ACK 1 C15 H18 N2 O2 InChI=1S/C15H18N2O2/c18-1
    4-13-7-9-17(8-6-12(13)10-
    16-14)15(19)11-4-2-1-3-5-
    11/h1-5,12-13H,6-10H2,(H,
    16,18)/t12-,13+/m1/s1;
    AAXSMHTZGVMTFZ-OLZOCXBDSA-N    		 O=C1NC[CH]2CCN(CC[CH]12)C(=O)c3ccccc3; O
    =C1NCC2CCN(CCC12)C(=O)c1ccccc1; O=C1NC[C
    @H]2CCN(CC[C@H]12)C(=O)c3ccccc3; c1ccc(c
    c1)C(=O)N2CCC3CNC(=O)C3CC2; c1ccc(cc1)C(
    =O)N2CC[C@@H]3CNC(=O)[C@H]3CC2    		 (3aS,8aS)-6-benzoyloctahydropyrrolo[3,4-d]azepin-1(2H)-one
    12776 A1ACL 15 C12 H8 Cl2 N4 O InChI=1S/C12H8Cl2N4O/c13-
    10-11(14)15-5-16-12(10)17
    -7-1-2-8-6(3-7)4-9(19)18-
    8/h1-3,5H,4H2,(H,18,19)(H
    ,15,16,17);
    BBFLDVQVTYHLEG-UHFFFAOYSA-N    		 c1cc2c(cc1Nc3c(c(ncn3)Cl)Cl)CC(=O)N2; Cl
    c1ncnc(Nc2ccc3NC(=O)Cc3c2)c1Cl; Clc1c(Cl
    )ncnc1Nc1cc2CC(=O)Nc2cc1    		 5-[(5,6-dichloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
    12777 A1ACN 2 C18 H19 N4 O7 P InChI=1S/C18H19N4O7P/c1-1
    0-16(23)14(12(7-20-10)9-2
    9-30(26,27)28)8-21-15(18(
    24)25)5-11-6-22-17-13(11)
    3-2-4-19-17/h2-4,6-8,15,2
    3H,5,9H2,1H3,(H,19,22)(H,
    24,25)(H2,26,27,28);
    FOBIZDVJDQACQK-UHFFFAOYSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2c[nH]c
    3ncccc23)C(O)=O)c1O; Cc1c(c(c(cn1)COP(=O
    )(O)O)/C=N/[C@@H](Cc2c[nH]c3c2cccn3)C(=O
    )O)O; Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C
    c2c[nH]c3ncccc23)C(O)=O)c1O; Cc1c(c(c(cn
    1)COP(=O)(O)O)C=NC(Cc2c[nH]c3c2cccn3)C(=
    O)O)O; O=P(O)(O)OCc1cnc(C)c(O)c1/C=N/C(C
    c1c[NH]c2ncccc21)C(=O)O    		 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-L-alanine
    12778 A1ACP 2 C22 H19 F N4 O3 S InChI=1S/C22H19FN4O3S/c1-
    29-20-5-3-2-4-17(20)26-18
    -6-13-9-24-27(19(13)8-16(
    18)23)15-7-21(31-12-15)22
    (28)25-14-10-30-11-14/h2-
    9,12,14,26H,10-11H2,1H3,(
    H,25,28);
    GYCODKDGFRRIIQ-UHFFFAOYSA-N    		 COc1ccccc1Nc2cc3cnn(c4csc(c4)C(=O)NC5COC
    5)c3cc2F; COc1ccccc1Nc1cc2cnn(c3cc(sc3)C
    (=O)NC3COC3)c2cc1F; COc1ccccc1Nc2cc3cnn(
    c3cc2F)c4cc(sc4)C(=O)NC5COC5    		 (4P)-4-[6-fluoro-5-(2-methoxyanilino)-1H-indazol-1-yl]-N-(oxetan-3-yl)thiophene-2-carboxamide
    12779 A1ACR 15 C13 H9 Cl2 N3 O InChI=1S/C13H9Cl2N3O/c14-
    9-6-16-12(15)5-11(9)17-8-
    1-2-10-7(3-8)4-13(19)18-1
    0/h1-3,5-6H,4H2,(H,16,17)
    (H,18,19);
    RHZXOSKCWDIAFP-UHFFFAOYSA-N    		 c1cc2c(cc1Nc3cc(ncc3Cl)Cl)CC(=O)N2; Clc1
    cc(Nc2ccc3NC(=O)Cc3c2)c(Cl)cn1; Clc1cc(N
    c2cc3CC(=O)Nc3cc2)c(Cl)cn1    		 5-[(2,5-dichloropyridin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
    12780 A1ACS 2 C25 H34 N4 O InChI=1S/C25H34N4O/c1-19(
    21-10-14-26-15-11-21)29-1
    6-12-23(13-17-29)27-25(30
    )28-24-9-5-8-22(24)18-20-
    6-3-2-4-7-20/h2-4,6-7,10-
    11,14-15,19,22-24H,5,8-9,
    12-13,16-18H2,1H3,(H2,27,
    28,30)/t19-,22+,24-/m0/s1;
    VTYNQXSOEMAIGY-KWOQKUFVSA-N    		 CC(c1ccncc1)N1CCC(NC(=O)NC2CCCC2Cc2ccccc
    2)CC1; CC(c1ccncc1)N2CCC(CC2)NC(=O)NC3CC
    CC3Cc4ccccc4; C[CH](N1CCC(CC1)NC(=O)N[CH
    ]2CCC[CH]2Cc3ccccc3)c4ccncc4; C[C@@H](c1
    ccncc1)N2CCC(CC2)NC(=O)N[C@H]3CCC[C@@H]3
    Cc4ccccc4; C[C@H](N1CCC(CC1)NC(=O)N[C@H]
    2CCC[C@@H]2Cc3ccccc3)c4ccncc4    		 N-[(1S,2R)-2-benzylcyclopentyl]-N'-{1-[(1S)-1-(pyridin-4-yl)ethyl]piperidin-4-yl}urea
    12781 A1ACT 2 C23 H21 F N4 O3 S InChI=1S/C23H21FN4O3S/c1-
    13-19(9-22(32-13)23(29)26
    -15-11-31-12-15)28-20-8-1
    6(24)18(7-14(20)10-25-28)
    27-17-5-3-4-6-21(17)30-2/
    h3-10,15,27H,11-12H2,1-2H
    3,(H,26,29);
    HCBJDOHJSNTYMP-UHFFFAOYSA-N    		 Cc1sc(cc1n1ncc2cc(Nc3ccccc3OC)c(F)cc12)C
    (=O)NC1COC1; Cc1c(cc(s1)C(=O)NC2COC2)n3c
    4cc(c(cc4cn3)Nc5ccccc5OC)F; COc1ccccc1Nc
    2cc3cnn(c4cc(sc4C)C(=O)NC5COC5)c3cc2F    		 (4P)-4-[6-fluoro-5-(2-methoxyanilino)-1H-indazol-1-yl]-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide
    12782 A1ACV
    CHEMBL4535214
    DB19449    		 10 C25 H27 N9 InChI=1S/C25H27N9/c1-34-3
    2-23(31-33-34)16-7-12-19-
    20(14-16)28-25-22(19)24(2
    7-18-10-8-17(26)9-11-18)2
    9-21(30-25)13-15-5-3-2-4-
    6-15/h2-7,12,14,17-18H,8-
    11,13,26H2,1H3,(H2,27,28,
    29,30)/t17-,18-;
    AZXXGVPWWKWGAE-IYARVYRRSA-N    		 Cn1nc(nn1)c2ccc3c(c2)[nH]c4c3c(nc(n4)Cc5
    ccccc5)NC6CCC(CC6)N; Cn1nnc(n1)c2ccc3c([
    nH]c4nc(Cc5ccccc5)nc(N[C@@H]6CC[C@@H](N)
    CC6)c34)c2; Cn1nnc(n1)c2ccc3c([nH]c4nc(C
    c5ccccc5)nc(N[CH]6CC[CH](N)CC6)c34)c2; C
    n1nc(nn1)c1cc2[NH]c3nc(Cc4ccccc4)nc(NC4C
    CC(N)CC4)c3c2cc1    		 (1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
    12783 A1ACW 15 C12 H8 Cl F N4 O InChI=1S/C12H8ClFN4O/c13-
    12-15-5-8(14)11(18-12)16-
    7-1-2-9-6(3-7)4-10(19)17-
    9/h1-3,5H,4H2,(H,17,19)(H
    ,15,16,18);
    UYDQRUSDQWWEED-UHFFFAOYSA-N    		 c1cc2c(cc1Nc3c(cnc(n3)Cl)F)CC(=O)N2; Fc1
    cnc(Cl)nc1Nc2ccc3NC(=O)Cc3c2; Fc1cnc(Cl)
    nc1Nc1cc2CC(=O)Nc2cc1    		 5-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
    12784 A1ACX 10 C24 H51 N O6 P InChI=1S/C24H50NO6P/c1-5-
    6-7-8-9-10-11-12-13-14-15
    -16-17-19-24(26)29-21-18-
    22-30-32(27,28)31-23-20-2
    5(2,3)4/h5-23H2,1-4H3/p+1;
    RADDWOTUVGBPAO-UHFFFAOYSA-O    		 C[N+](C)(C)CCOP(O)(=O)OCCCOC(=O)CCCCCCCC
    CCCCCCC; CCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(
    O)OCC[N+](C)(C)C; CCCCCCCCCCCCCCCC(=O)OC
    CCO[P](O)(=O)OCC[N+](C)(C)C    		 3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxypropyl hexadecanoate
    12785 A1ACY 2 C16 H19 N O7 InChI=1S/C16H19NO7/c1-7-4
    -12(19)23-10-5-8(2-3-9(7)
    10)22-16-13(17)15(21)14(2
    0)11(6-18)24-16/h2-5,11,1
    3-16,18,20-21H,6,17H2,1H3
    /t11-,13-,14-,15-,16-/m1/
    s1;
    XPBYRVZLJCNXMD-JPIRQXTESA-N    		 CC1=CC(=O)Oc2cc(O[CH]3O[CH](CO)[CH](O)[C
    H](O)[CH]3N)ccc12; CC1=CC(=O)Oc2c1ccc(c2
    )O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)
    O)O)N; CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(
    O3)CO)O)O)N; CC1=CC(=O)Oc2cc(O[C@@H]3O[C
    @H](CO)[C@@H](O)[C@H](O)[C@H]3N)ccc12; C
    C1=CC(=O)Oc2cc(OC3OC(CO)C(O)C(O)C3N)ccc1
    2    		 4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-amino-2-deoxy-beta-D-glucopyranoside
    12786 A1ACZ
    CHEMBL4594396
    DB16075    		 15 C10 H12 Cl N5 O4 InChI=1S/C10H12ClN5O4/c11
    -10-15-4-7(12)13-2-14-8(4
    )16(10)9-6(19)5(18)3(1-17
    )20-9/h2-3,5-6,9,17-19H,1
    H2,(H2,12,13,14)/t3-,5-,6
    -,9-/m1/s1;
    MHDPPLULTMGBSI-UUOKFMHZSA-N    		 Nc1ncnc2c1nc(Cl)n2C1OC(CO)C(O)C1O; c1nc(
    c2c(n1)n(c(n2)Cl)[C@H]3[C@@H]([C@@H]([C@
    H](O3)CO)O)O)N; Nc1ncnc2n([CH]3O[CH](CO)
    [CH](O)[CH]3O)c(Cl)nc12; c1nc(c2c(n1)n(c
    (n2)Cl)C3C(C(C(O3)CO)O)O)N; Nc1ncnc2n([C
    @@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Cl)nc1
    2    		 8-chloroadenosine
    12787 A1AD0 2 C25 H33 N3 O4 InChI=1S/C25H33N3O4/c1-24
    (2)18-13-28(23(32)25(9-10
    -25)16-6-4-3-5-7-16)20(19
    (18)24)22(31)27-17(14-29)
    12-15-8-11-26-21(15)30/h3
    -7,15,17-20,29H,8-14H2,1-
    2H3,(H,26,30)(H,27,31)/t1
    5-,17-,18-,19-,20-/m0/s1;
    BJOCSYXAWSVVOR-JBDAPHQKSA-N    		 CC1(C2C1C(N(C2)C(=O)C3(CC3)c4ccccc4)C(=O
    )NC(CC5CCNC5=O)CO)C; CC1(C)C2C(C(=O)NC(C
    C3CCNC3=O)CO)N(CC21)C(=O)C1(CC1)c1ccccc1
    ; CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[
    C@H](CO)C[C@@H]3CCNC3=O)C(=O)C4(CC4)c5cc
    ccc5; CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)C
    3(CC3)c4ccccc4)C(=O)N[C@@H](C[C@@H]5CCNC
    5=O)CO)C; CC1(C)[CH]2CN([CH]([CH]12)C(=O
    )N[CH](CO)C[CH]3CCNC3=O)C(=O)C4(CC4)c5cc
    ccc5    		 (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-(1-phenylcyclopropane-1-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
    12788 A1AD1
    CHEMBL4853023    		 6 C20 H21 N5 InChI=1S/C20H21N5/c1-2-4-
    18-16(3-1)17(12-22-18)15-
    5-6-20-19(11-15)23-24-25(
    20)13-14-7-9-21-10-8-14/h
    1-6,11-12,14,21-22H,7-10,
    13H2;
    NBQLAWNYPHEUQJ-UHFFFAOYSA-N    		 c1c(ccc2c1nnn2CC1CCNCC1)c1c[NH]c2ccccc21
    ; C1CC(CCN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccc
    cc45; c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn
    4CC5CCNCC5    		 (5P)-5-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole
    12789 A1AD3 0 C12 H10 N6 O InChI=1S/C12H10N6O/c13-10
    -9(11(14)19)17-6-18(10)8-
    4-7-2-1-3-15-12(7)16-5-8/
    h1-6H,13H2,(H2,14,19);
    XEVIHIZMGQWKDF-UHFFFAOYSA-N    		 c1cc2cc(cnc2nc1)n3cnc(c3N)C(=O)N; NC(=O)
    c1ncn(c2cnc3ncccc3c2)c1N    		 (1M)-5-amino-1-(1,8-naphthyridin-3-yl)-1H-imidazole-4-carboxamide
    12790 A1AD4
    CHEMBL5565621    		 2 C35 H37 N3 O13 InChI=1S/C35H37N3O13/c1-1
    7-34(44)36(4)33(21-12-18(
    38(45)46)13-26(49-7)32(21
    )50-16-29(42)43)37(17)27(
    39)14-19-24(47-5)10-8-22-
    30(19)51-31-20(15-28(40)4
    1)25(48-6)11-9-23(31)35(2
    2,2)3/h8-13,17,33H,14-16H
    2,1-7H3,(H,40,41)(H,42,43
    )/t17-,33+/m0/s1;
    PGHDTEOXCASCRK-UGAOPGRHSA-N    		 COc1ccc2c(Oc3c(CC(=O)N4[CH](C)C(=O)N(C)[
    CH]4c5cc(cc(OC)c5OCC(O)=O)[N+]([O-])=O)c
    (OC)ccc3C2(C)C)c1CC(O)=O; C[C@H]1C(=O)N(
    [C@H](N1C(=O)Cc2c(ccc3c2Oc4c(ccc(c4CC(=O
    )O)OC)C3(C)C)OC)c5cc(cc(c5OCC(=O)O)OC)[N
    +](=O)[O-])C; COc1ccc2c(Oc3c(CC(=O)N4[C@
    @H](C)C(=O)N(C)[C@H]4c5cc(cc(OC)c5OCC(O)
    =O)[N+]([O-])=O)c(OC)ccc3C2(C)C)c1CC(O)=
    O; CC1C(=O)N(C(N1C(=O)Cc2c(ccc3c2Oc4c(cc
    c(c4CC(=O)O)OC)C3(C)C)OC)c5cc(cc(c5OCC(=
    O)O)OC)[N+](=O)[O-])C; [O-][N+](=O)c1cc(
    c(OCC(=O)O)c(OC)c1)C1N(C)C(=O)C(C)N1C(=O
    )Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(=O)O)C2(
    C)C    		 [5-(2-{(2R,5S)-2-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-3,5-dimethyl-4-oxoimidazolidin-1-yl}-2-oxoethyl)-3,6-dimethoxy-9,9-dimethyl-9H-xanthen-4-yl]acetic acid
    12791 A1AD5 1 C22 H33 N O3 InChI=1S/C22H33NO3/c1-13-
    7-6-9-18(23-13)17-11-14-1
    6-8-4-5-10-22(16)12-15(20
    (24)25-3)19(14)21(17,2)26
    -22/h12-14,16-19,23H,4-11
    H2,1-3H3/t13-,14-,16-,17+
    ,18-,19-,21-,22-/m0/s1;
    ONZIOCUDSJAMDE-BFUJQBEZSA-N    		 COC(=O)C1=C[C]23CCCC[CH]2[CH]4C[CH]([CH]
    5CCC[CH](C)N5)[C](C)(O3)[CH]14; C[C@H]1C
    CC[C@H](N1)[C@H]2C[C@H]3[C@@H]4CCCC[C@]4
    5C=C([C@H]3[C@]2(O5)C)C(=O)OC; CC1CCCC(N
    1)C2CC3C4CCCCC45C=C(C3C2(O5)C)C(=O)OC; O
    =C(OC)C1=CC23CCCCC3C3CC(C4CCCC(C)N4)C(C)
    (O2)C31; COC(=O)C1=C[C@@]23CCCC[C@H]2[C@
    @H]4C[C@H]([C@@H]5CCC[C@H](C)N5)[C@](C)(
    O3)[C@H]14    		 methyl (2R,3R,3aS,5aR,9aS,9bS)-3-methyl-2-[(2S,6S)-6-methylpiperidin-2-yl]-1,2,3,3a,6,7,8,9,9a,9b-decahydro-3,5a-epoxycyclopenta[a]naphthalene-4-carboxylate
    12792 A1AD6
    CHEMBL573214    		 1 C40 H43 N3 O6 InChI=1S/C40H43N3O6/c44-2
    5-7-5-21-13-27-39(46)15-2
    3-24-16-40(47)28-14-22-6-
    8-26(45)34-30(22)38(40,10
    -12-43(28)18-20-3-4-20)36
    (49-34)32(24)41-31(23)35-
    37(39,29(21)33(25)48-35)9
    -11-42(27)17-19-1-2-19/h5
    -8,19-20,27-28,35-36,41,4
    4-47H,1-4,9-18H2/t27-,28-
    ,35+,36+,37+,38+,39-,40-/
    m1/s1;
    APSUXPSYBJVPPS-YAUKWVCOSA-N    		 Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)c
    6[nH]c7[C@@H]8Oc9c(O)ccc%10C[C@H]%11N(CC
    [C@@]8(c9%10)[C@@]%11(O)Cc7c6C[C@@]35O)C
    C%12CC%12)CC%13CC%13; OC12Cc3c4CC5(O)C6C
    c7ccc(O)c8OC(c4[NH]c3C3Oc4c9c(CC1N(CC1CC
    1)CCC932)ccc4O)C5(CCN6CC1CC1)c87; c1cc(c
    2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)c7c(c8c([n
    H]7)C9C12CCN(C(C1(C8)O)Cc1c2c(c(cc1)O)O9
    )CC1CC1)C5)O)O; c1cc(c2c3c1C[C@@H]4[C@]5
    ([C@]3(CCN4CC6CC6)[C@@H](O2)c7c(c8c([nH]
    7)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)Cc
    1c2c(c(cc1)O)O9)CC1CC1)C5)O)O; Oc1ccc2C[
    CH]3N(CC[C]45[CH](Oc1c24)c6[nH]c7[CH]8Oc
    9c(O)ccc%10C[CH]%11N(CC[C]8(c9%10)[C]%11
    (O)Cc7c6C[C]35O)CC%12CC%12)CC%13CC%13    		 (4bS,8R,8aS,10aS,11R,14aS,19aR,20bR)-7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,20,20b-dodecahydro-19aH-4,8:11,15-dimethanobis[1]benzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol
    12793 A1AD7
    CHEMBL5419688    		 2 C16 H12 F N5 InChI=1S/C16H12FN5/c1-22-
    9-13(11-4-6-18-16-12(11)5
    -7-19-16)15(21-22)14-3-2-
    10(17)8-20-14/h2-9H,1H3,(
    H,18,19);
    OAUWJBUJGOVSTR-UHFFFAOYSA-N    		 Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cn4;
    Cn1cc(c(n1)c1ncc(F)cc1)c1ccnc2[NH]ccc21
    ; Cn1cc(c(n1)c2ccc(cn2)F)c3ccnc4c3cc[nH]
    4    		 (4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
    12794 A1AD8
    CHEMBL5095777    		 2 C19 H17 F N6 O InChI=1S/C19H17FN6O/c1-19
    (2)10-26-15(9-27-19)16(12
    -5-6-21-18-13(12)8-23-24-
    18)17(25-26)14-4-3-11(20)
    7-22-14/h3-8H,9-10H2,1-2H
    3,(H,21,23,24);
    WZMIWVZGYMKUDV-UHFFFAOYSA-N    		 Fc1ccc(nc1)c1nn2CC(C)(C)OCc2c1c1ccnc2[NH
    ]ncc21; CC1(C)Cn2nc(c3ccc(F)cn3)c(c2CO1)
    c4ccnc5[nH]ncc45; CC1(Cn2c(c(c(n2)c3ccc(
    cn3)F)c4ccnc5c4cn[nH]5)CO1)C    		 (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
    12795 A1AD9
    CHEMBL5419541    		 2 C17 H13 F N4 InChI=1S/C17H13FN4/c1-22-
    10-15(13-6-8-19-17-14(13)
    7-9-20-17)16(21-22)11-2-4
    -12(18)5-3-11/h2-10H,1H3,
    (H,19,20);
    PURIVPGRKIUWCS-UHFFFAOYSA-N    		 Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cc4;
    Cn1cc(c(n1)c1ccc(F)cc1)c1ccnc2[NH]ccc21
    ; Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3cc[nH]
    4    		 (4M)-4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
    12796 A1ADA 15 C14 H14 Cl N5 O InChI=1S/C14H14ClN5O/c1-2
    0(2)14-16-7-10(15)13(19-1
    4)17-9-3-4-11-8(5-9)6-12(
    21)18-11/h3-5,7H,6H2,1-2H
    3,(H,18,21)(H,16,17,19);
    MDNVCBTZAJHKQF-UHFFFAOYSA-N    		 CN(C)c1ncc(Cl)c(n1)Nc1cc2CC(=O)Nc2cc1; C
    N(C)c1ncc(Cl)c(Nc2ccc3NC(=O)Cc3c2)n1; CN
    (C)c1ncc(c(n1)Nc2ccc3c(c2)CC(=O)N3)Cl    		 5-{[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one
    12797 A1ADB 0 C33 H35 N9 O InChI=1S/C33H35N9O/c1-22-
    16-31(40-33(34)36-22)38-2
    6-17-23(21-42-14-12-41(2)
    13-15-42)18-27(20-26)39-3
    2(43)24-6-5-7-25(19-24)37
    -30-10-11-35-29-9-4-3-8-2
    8(29)30/h3-11,16-20H,12-1
    5,21H2,1-2H3,(H,35,37)(H,
    39,43)(H3,34,36,38,40);
    HSJHGRCPBQHRPX-UHFFFAOYSA-N    		 Cc1cc(nc(n1)N)Nc2cc(cc(c2)NC(=O)c3cccc(c
    3)Nc4ccnc5c4cccc5)CN6CCN(CC6)C; CN1CCN(C
    C1)Cc2cc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3
    )cc(Nc6cc(C)nc(N)n6)c2; Cc1cc(nc(N)n1)Nc
    1cc(cc(NC(=O)c2cccc(Nc3ccnc4ccccc43)c2)c
    1)CN1CCN(C)CC1    		 N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide
    12798 A1ADC 2 C23 H28 Cl F N4 O3 S InChI=1S/C23H28ClFN4O3S/c
    1-27(2)19-10-11-29(15-19)
    33(25,31)26-18-8-9-20(21(
    24)14-18)23(30)28-12-13-3
    2-22(16-28)17-6-4-3-5-7-1
    7/h3-9,14,19,22H,10-13,15
    -16H2,1-2H3/t19-,22+,33+/
    m0/s1;
    BERGFUUTFFRLQM-ADUORFRMSA-N    		 CN(C)[C@H]1CCN(C1)[S@@](=Nc2ccc(c(c2)Cl)
    C(=O)N3CCO[C@H](C3)c4ccccc4)(=O)F; CN(C)
    C1CCN(C1)S(=Nc2ccc(c(c2)Cl)C(=O)N3CCOC(C
    3)c4ccccc4)(=O)F; CN(C)[CH]1CCN(C1)[S](F
    )(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[CH](C3)c
    4ccccc4; CN(C)[C@H]1CCN(C1)[S@](F)(=O)=N
    c2ccc(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc
    4; O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=
    O)N2CCC(C2)N(C)C)cc1Cl    		 [2-chloranyl-4-[[[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]-fluoranyl-oxidanylidene-$l^{5}-sulfanyl]amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone
    12799 A1ADD 2 C23 H27 Cl2 F N4 O3 S InChI=1S/C23H27Cl2FN4O3S/
    c1-28(2)18-8-9-30(14-18)3
    4(26,32)27-17-12-19(24)22
    (20(25)13-17)23(31)29-10-
    11-33-21(15-29)16-6-4-3-5
    -7-16/h3-7,12-13,18,21H,8
    -11,14-15H2,1-2H3/t18-,21
    +,34+/m0/s1;
    OKUDLLICJLGJGV-MDLJVCPPSA-N    		 CN(C)[C@H]1CCN(C1)[S@](F)(=O)=Nc2cc(Cl)c
    (c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4; CN
    (C)[CH]1CCN(C1)[S](F)(=O)=Nc2cc(Cl)c(c(C
    l)c2)C(=O)N3CCO[CH](C3)c4ccccc4; CN(C)C1
    CCN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC(C3
    )c4ccccc4)Cl)(=O)F; O=C(N1CC(OCC1)c1cccc
    c1)c1c(Cl)cc(N=S(F)(=O)N2CCC(C2)N(C)C)cc
    1Cl; CN(C)[C@H]1CCN(C1)[S@@](=Nc2cc(c(c(
    c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)Cl)(=O
    )F    		 (S~1~S,3S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
    12800 A1ADE 1 C25 H21 Cl N4 O4 InChI=1S/C25H21ClN4O4/c1-
    27-23(31)16-6-4-15(5-7-16
    )20-14-28-30-11-10-17(12-
    22(20)30)24(32)29(2)18-8-
    9-21(26)19(13-18)25(33)34
    -3/h4-14H,1-3H3,(H,27,31);
    UUGWSUYPJGPKKF-UHFFFAOYSA-N    		 CNC(=O)c1ccc(cc1)c2cnn3c2cc(cc3)C(=O)N(C
    )c4ccc(c(c4)C(=O)OC)Cl; CNC(=O)c1ccc(cc1
    )c2cnn3ccc(cc23)C(=O)N(C)c4ccc(Cl)c(c4)C
    (=O)OC; O=C(OC)c1cc(ccc1Cl)N(C)C(=O)c1cc
    n2ncc(c2c1)c1ccc(cc1)C(=O)NC    		 methyl 2-chloro-5-(methyl{(8R)-3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl}amino)benzoate
    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).