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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    33801
    Q01
    CHEMBL4525910    		 6 C30 H36 N4 O5 S2 InChI=1S/C30H36N4O5S2/c1-
    30(2,3)22-9-11-24(12-10-2
    2)33-16-18-34(19-17-33)41
    (38,39)32-27-14-13-25(21-
    26(27)29(36)37)40-20-15-2
    8(35)31-23-7-5-4-6-8-23/h
    4-14,21,32H,15-20H2,1-3H3
    ,(H,31,35)(H,36,37);
    STJXGZZMVAELRV-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)Nc3
    ccc(cc3C(=O)O)SCCC(=O)Nc4ccccc4; CC(C)(C
    )c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(S
    CCC(=O)Nc4ccccc4)cc3C(O)=O; c1(ccccc1)NC
    (CCSc4cc(C(O)=O)c(NS(=O)(=O)N3CCN(c2ccc(
    C(C)(C)C)cc2)CC3)cc4)=O    		 2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid
    33802
    Q02
    ZINC000001643275    		 2 C7 H10 N O3 P InChI=1S/C7H10NO3P/c8-7(1
    2(9,10)11)6-4-2-1-3-5-6/h
    1-5,7H,8H2,(H2,9,10,11)/t
    7-/m1/s1;
    ZKFNOUUKULVDOB-SSDOTTSWSA-N    		 N[CH](c1ccccc1)[P](O)(O)=O; N[C@@H](c1cc
    ccc1)[P](O)(O)=O; O=P(O)(O)C(N)c1ccccc1;
    c1ccc(cc1)C(N)P(=O)(O)O; c1ccc(cc1)[C@H
    ](N)P(=O)(O)O    		 [(R)-amino(phenyl)methyl]phosphonic acid
    33803
    Q03
    CHEMBL1673067    		 1 C7 H16 N O3 P InChI=1S/C7H16NO3P/c8-7(1
    2(9,10)11)6-4-2-1-3-5-6/h
    6-7H,1-5,8H2,(H2,9,10,11)
    /t7-/m1/s1;
    OOGDWWCJEPHBDQ-SSDOTTSWSA-N    		 C1CCC(CC1)[C@H](N)P(=O)(O)O; C1CCC(CC1)C
    (N)P(=O)(O)O; N[CH](C1CCCCC1)[P](O)(O)=O
    ; O=P(O)(O)C(N)C1CCCCC1; N[C@@H](C1CCCCC
    1)[P](O)(O)=O    		 [(R)-amino(cyclohexyl)methyl]phosphonic acid
    33804
    Q04    		 1 C8 H18 N O3 P InChI=1S/C8H18NO3P/c9-8(1
    3(10,11)12)6-7-4-2-1-3-5-
    7/h7-8H,1-6,9H2,(H2,10,11
    ,12)/t8-/m1/s1;
    VWVYLBIQWASACG-MRVPVSSYSA-N    		 C1CCC(CC1)C[C@H](N)P(=O)(O)O; C1CCC(CC1)
    CC(N)P(=O)(O)O; N[CH](CC1CCCCC1)[P](O)(O
    )=O; O=P(O)(O)C(N)CC1CCCCC1; N[C@@H](CC1
    CCCCC1)[P](O)(O)=O    		 [(1R)-1-amino-2-cyclohexylethyl]phosphonic acid
    33805
    Q05
    CHEMBL2414435
    ZINC000095921104    		 3 C22 H24 F N3 O InChI=1S/C22H24FN3O/c1-16
    -10-20(26-22(24)11-16)15-
    27-21-7-3-5-18(13-21)14-2
    5-9-8-17-4-2-6-19(23)12-1
    7/h2-7,10-13,25H,8-9,14-1
    5H2,1H3,(H2,24,26);
    DDZKIKXHCIUETL-UHFFFAOYSA-N    		 Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)ccc
    3; Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c
    2)c1; Cc1cc(nc(c1)N)COc2cccc(c2)CNCCc3cc
    cc(c3)F    		 6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine
    33806
    Q06
    ZINC000035882179    		 1 C8 H18 N O3 P InChI=1S/C8H18NO3P/c9-8(1
    3(10,11)12)6-5-7-3-1-2-4-
    7/h7-8H,1-6,9H2,(H2,10,11
    ,12)/t8-/m1/s1;
    ZLDKOVICXZHRSD-MRVPVSSYSA-N    		 N[CH](CCC1CCCC1)[P](O)(O)=O; N[C@@H](CCC
    1CCCC1)[P](O)(O)=O; C1CCC(C1)CCC(N)P(=O)
    (O)O; O=P(O)(O)C(N)CCC1CCCC1; C1CCC(C1)C
    C[C@H](N)P(=O)(O)O    		 [(1R)-1-amino-3-cyclopentylpropyl]phosphonic acid
    33807
    Q07    		 2 C6 H16 N O3 P InChI=1S/C6H16NO3P/c1-3-4
    -5(2)6(7)11(8,9)10/h5-6H,
    3-4,7H2,1-2H3,(H2,8,9,10)
    /t5-,6+/m0/s1;
    AMCULSZUZIHVRH-NTSWFWBYSA-N    		 CCC[C@H](C)[C@H](N)[P](O)(O)=O; CCC[CH](
    C)[CH](N)[P](O)(O)=O; O=P(O)(O)C(N)C(CCC
    )C; CCCC(C)C(N)P(=O)(O)O; CCC[C@H](C)[C@
    H](N)P(=O)(O)O    		 [(1R,2S)-1-amino-2-methylpentyl]phosphonic acid
    33808
    Q08
    ZINC000035962600    		 2 C8 H20 N O3 P InChI=1S/C8H20NO3P/c1-3-5
    -7(6-4-2)8(9)13(10,11)12/
    h7-8H,3-6,9H2,1-2H3,(H2,1
    0,11,12)/t8-/m1/s1;
    PERCJHHIZBJKQX-MRVPVSSYSA-N    		 CCCC(CCC)[C@H](N)P(=O)(O)O; CCCC(CCC)[C@
    H](N)[P](O)(O)=O; CCCC(CCC)[CH](N)[P](O)
    (O)=O; O=P(O)(O)C(N)C(CCC)CCC; CCCC(CCC)
    C(N)P(=O)(O)O    		 [(1R)-1-amino-2-propylpentyl]phosphonic acid
    33809
    Q09
    ZINC000003044946    		 2 C27 H33 N3 O2 InChI=1S/C27H33N3O2/c1-3-
    32-22-14-12-21(13-15-22)2
    6-19-24(23-10-4-5-11-25(2
    3)29-26)27(31)28-16-8-18-
    30-17-7-6-9-20(30)2/h4-5,
    10-15,19-20H,3,6-9,16-18H
    2,1-2H3,(H,28,31)/t20-/m1
    /s1;
    CJAGKBRBMHETMY-HXUWFJFHSA-N    		 CCOc1ccc(cc1)c2cc(C(=O)NCCCN3CCCC[CH]3C)
    c4ccccc4n2; CCOc1ccc(cc1)c2cc(c3ccccc3n2
    )C(=O)NCCCN4CCCCC4C; CCOc1ccc(cc1)c2cc(c
    3ccccc3n2)C(=O)NCCCN4CCCC[C@H]4C; CCOc1c
    cc(cc1)c2cc(C(=O)NCCCN3CCCC[C@H]3C)c4ccc
    cc4n2    		 2-(4-ethoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]quinoline-4-carboxamide
    33810
    Q0A
    CHEMBL4440719    		 8 C26 H28 F N3 O4 S2 InChI=1S/C26H28FN3O4S2/c2
    7-22-8-6-21(7-9-22)19-29-
    13-15-30(16-14-29)36(33,3
    4)28-25-11-10-23(18-24(25
    )26(31)32)35-17-12-20-4-2
    -1-3-5-20/h1-11,18,28H,12
    -17,19H2,(H,31,32);
    WLQPDKMUGJLFLQ-UHFFFAOYSA-N    		 OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N
    3CCN(CC3)Cc4ccc(F)cc4; c1ccc(cc1)CCSc2cc
    c(c(c2)C(=O)O)NS(=O)(=O)N3CCN(CC3)Cc4ccc
    (cc4)F; c4(c(NS(=O)(N2CCN(Cc1ccc(cc1)F)C
    C2)=O)ccc(SCCc3ccccc3)c4)C(O)=O    		 2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid
    33811
    Q0B
    ZINC000002195776    		 1 C22 H22 Cl N5 O2 InChI=1S/C22H22ClN5O2/c1-
    2-30-13-7-12-25-22(29)18-
    19-21(27-16-10-5-4-9-15(1
    6)26-19)28(20(18)24)17-11
    -6-3-8-14(17)23/h3-6,8-11
    H,2,7,12-13,24H2,1H3,(H,2
    5,29);
    JFHMDUNXLJNQOU-UHFFFAOYSA-N    		 Clc1ccccc1n3c(c(c2nc4ccccc4nc23)C(=O)NCC
    COCC)N; CCOCCCNC(=O)c1c2c(nc3ccccc3n2)n(
    c1N)c4ccccc4Cl; CCOCCCNC(=O)c1c(N)n(c2cc
    ccc2Cl)c3nc4ccccc4nc13    		 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
    33812
    Q0C    		 2 C18 H17 Cl N4 O InChI=1S/C18H17ClN4O/c1-1
    2-17(14-8-10-20-11-9-14)2
    2-23-18(12)21-16(24)7-4-1
    3-2-5-15(19)6-3-13/h2-3,5
    -6,8-11H,4,7H2,1H3,(H2,21
    ,22,23,24);
    YPBDFUFBFVQJPF-UHFFFAOYSA-N    		 Cc1c(n[nH]c1NC(=O)CCc2ccc(cc2)Cl)c3ccncc
    3; Clc1ccc(cc1)CCC(=O)Nc1[NH]nc(c2ccncc2
    )c1C; Cc1c([nH]nc1c2ccncc2)NC(=O)CCc3ccc
    (Cl)cc3    		 3-(4-chlorophenyl)-N-[4-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl]propanamide
    33813
    Q0D
    CHEMBL4457901    		 4 C25 H21 N O4 S2 InChI=1S/C25H21NO4S2/c27-
    25(28)23-17-21(31-15-14-1
    8-6-2-1-3-7-18)11-13-24(2
    3)26-32(29,30)22-12-10-19
    -8-4-5-9-20(19)16-22/h1-1
    3,16-17,26H,14-15H2,(H,27
    ,28);
    NSEKHDVVZNMXDE-UHFFFAOYSA-N    		 OC(=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)c
    3ccc4ccccc4c3; c1ccc(cc1)CCSc2ccc(c(c2)C
    (=O)O)NS(=O)(=O)c3ccc4ccccc4c3; c1(cc(cc
    c1NS(c3cc2ccccc2cc3)(=O)=O)SCCc4ccccc4)C
    (O)=O    		 2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid
    33814
    Q0E    		 1 C14 H11 N7 InChI=1S/C14H11N7/c15-4-1
    2-13(18-9-19-14(12)16)11-
    6-20-21(8-11)7-10-2-1-3-1
    7-5-10/h1-3,5-6,8-9H,7H2,
    (H2,16,18,19);
    CXHWYZDXLJBAJA-UHFFFAOYSA-N    		 c1cc(cnc1)Cn2cc(cn2)c3c(c(ncn3)N)C#N; Nc
    1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N    		 4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
    33815
    Q0F    		 1 C33 H43 Cl N2 O9 InChI=1S/C33H43ClN2O9/c1-
    8-9-13-28(38)44-26-17-27(
    37)36(5)22-15-21(16-23(41
    -6)29(22)34)14-19(2)11-10
    -12-25(42-7)33(40)18-24(4
    3-31(39)35-33)20(3)30-32(
    26,4)45-30/h8,10-12,15-16
    ,20,24-26,30,40H,1,9,13-1
    4,17-18H2,2-7H3,(H,35,39)
    /b12-10+,19-11+/t20-,24-,
    25-,26+,30+,32+,33+/m1/s1;
    LEFRLETVDBIZOP-JPOUEXQWSA-N    		 C[C@@H]1[C@H]2C[C@]([C@@H](/C=C/C=C(/Cc3
    cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@
    H]1O4)C)OC(=O)CCC=C)C)\C)OC)(NC(=O)O2)O;
    CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)
    C(=O)C[CH](OC(=O)CCC=C)[C]3(C)O[CH]3[CH]
    (C)[CH]4C[C]1(O)NC(=O)O4; CC1C2CC(C(C=CC
    =C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)
    C)OC(=O)CCC=C)C)C)OC)(NC(=O)O2)O; CO[C@@
    H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(
    =O)C[C@H](OC(=O)CCC=C)[C@]3(C)O[C@H]3[C@
    H](C)[C@H]4C[C@@]1(O)NC(=O)O4    		 [(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] pent-4-enoate
    33816
    Q0G
    CHEMBL4475729    		 3 C25 H27 N3 O4 S2 InChI=1S/C25H27N3O4S2/c29
    -25(30)23-19-22(33-18-13-
    20-7-3-1-4-8-20)11-12-24(
    23)26-34(31,32)28-16-14-2
    7(15-17-28)21-9-5-2-6-10-
    21/h1-12,19,26H,13-18H2,(
    H,29,30);
    DTSFWGSGVLNQNG-UHFFFAOYSA-N    		 c1ccc(cc1)CCSc2ccc(c(c2)C(=O)O)NS(=O)(=O
    )N3CCN(CC3)c4ccccc4; C2CN(c1ccccc1)CCN2S
    (=O)(=O)Nc4ccc(SCCc3ccccc3)cc4C(=O)O; OC
    (=O)c1cc(SCCc2ccccc2)ccc1N[S](=O)(=O)N3C
    CN(CC3)c4ccccc4    		 5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid
    33817
    Q0H    		 1 C15 H10 F2 N6 InChI=1S/C15H10F2N6/c16-1
    2-2-1-9(3-13(12)17)6-23-7
    -10(5-22-23)14-11(4-18)15
    (19)21-8-20-14/h1-3,5,7-8
    H,6H2,(H2,19,20,21);
    XIBXZPKIDAMNCF-UHFFFAOYSA-N    		 c1cc(c(cc1Cn2cc(cn2)c3c(c(ncn3)N)C#N)F)F
    ; Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N    		 4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
    33818
    Q0I    		 5 C22 H19 Cl N2 O3 InChI=1S/C22H19ClN2O3/c1-
    2-21(26)25(19-13-24-12-14
    -5-3-4-6-16(14)19)22(27)1
    7-9-10-28-20-8-7-15(23)11
    -18(17)20/h3-8,11-13,17H,
    2,9-10H2,1H3/t17-/m1/s1;
    ODIAOSOAUUATBH-QGZVFWFLSA-N    		 CCC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc
    4c3cc(cc4)Cl; CCC(=O)N(C(=O)[CH]1CCOc2cc
    c(Cl)cc12)c3cncc4ccccc34; CCC(=O)N(c1cnc
    c2ccccc21)C(=O)C1CCOc2ccc(Cl)cc21; CCC(=
    O)N(c1cncc2c1cccc2)C(=O)C3CCOc4c3cc(cc4)
    Cl; CCC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc1
    2)c3cncc4ccccc34    		 (4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33819
    Q0J
    CHEMBL487581
    ZINC000040423352    		 1 C19 H14 F N3 InChI=1S/C19H14FN3/c1-13-
    2-7-17-18(14-8-10-21-11-9
    -14)19(22-23(17)12-13)15-
    3-5-16(20)6-4-15/h2-12H,1
    H3;
    DLJKUEGEDDMTMQ-UHFFFAOYSA-N    		 Cc1ccc2n(c1)nc(c3ccc(F)cc3)c2c4ccncc4; c
    1c(C)ccc2n1nc(c2c3ccncc3)c4ccc(cc4)F; Cc
    1ccc2c(c(nn2c1)c3ccc(cc3)F)c4ccncc4    		 2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
    33820
    Q0K
    CHEMBL3318496
    ZINC000222800223    		 4 C13 H12 N4 O InChI=1S/C13H12N4O/c1-7-2
    -4-8(5-3-7)9-6-15-11-10(9
    )12(18)17-13(14)16-11/h2-
    6H,1H3,(H4,14,15,16,17,18
    );
    ZVGJANRRWBZTJO-UHFFFAOYSA-N    		 O=C1c2c(cnc2N=C(N)N1)c3ccc(cc3)C; Cc1ccc
    (cc1)c2c[nH]c3N=C(N)NC(=O)c23; Cc1ccc(cc
    1)c2c[nH]c3c2C(=O)NC(=N3)N    		 2-amino-5-(p-tolyl)-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
    33821
    Q0L    		 2 C33 H39 Cl N9 O14 P2 InChI=1S/C33H38ClN9O14P2/
    c1-16-23(40-41-30(16)39-2
    2(44)7-4-17-2-5-19(34)6-3
    -17)18-8-10-42(11-9-18)32
    -27(47)25(45)20(55-32)12-
    53-58(49,50)57-59(51,52)5
    4-13-21-26(46)28(48)33(56
    -21)43-15-38-24-29(35)36-
    14-37-31(24)43/h2-3,5-6,8
    -11,14-15,20-21,25-28,32-
    33,45-48H,4,7,12-13H2,1H3
    ,(H5,35,36,37,39,44,49,50
    ,51,52)/p+1/t20-,21-,25-,
    26-,27-,28-,32-,33-/m1/s1;
    ZUCLWQBFOAKJPV-AEGDQXHESA-O    		 Cc1c(NC(=O)CCc2ccc(Cl)cc2)n[nH]c1c3cc[n+
    ](cc3)[C@@H]4O[C@H](CO[P](O)(=O)O[P](O)(
    =O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc
    7c(N)ncnc67)[C@@H](O)[C@H]4O; Cc1c([nH]n
    c1NC(=O)CCc2ccc(cc2)Cl)c3cc[n+](cc3)C4C(
    C(C(O4)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n
    6cnc7c6ncnc7N)O)O)O)O; Cc1c(NC(=O)CCc2cc
    c(Cl)cc2)n[nH]c1c3cc[n+](cc3)[CH]4O[CH](
    CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH]
    (O)[CH]5O)n6cnc7c(N)ncnc67)[CH](O)[CH]4O
    ; Clc1ccc(cc1)CCC(=O)Nc1n[NH]c(c1C)c1cc[
    n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n
    3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O; Cc1c([n
    H]nc1NC(=O)CCc2ccc(cc2)Cl)c3cc[n+](cc3)[
    C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP
    (=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6
    cnc7c6ncnc7N)O)O)O)O    		 [[(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-[4-[3-[3-(4-chlorophenyl)propanoylamino]-4-methyl-1~{H}-pyrazol-5-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    33822
    Q0M
    CHEMBL4472649    		 2 C19 H17 Br Cl N3 O5 S InChI=1S/C19H17BrClN3O5S/
    c1-23-18(27)12-5-10(19(9-
    22)3-2-4-19)6-14(16(12)25
    )24-30(28,29)15-8-11(20)7
    -13(21)17(15)26/h5-8,24-2
    6H,2-4H2,1H3,(H,23,27);
    COYGYHFILXAMSQ-UHFFFAOYSA-N    		 CNC(=O)c1cc(cc(c1O)NS(=O)(=O)c2cc(cc(c2O
    )Cl)Br)C3(CCC3)C#N; c3(NS(c1cc(cc(c1O)Cl
    )Br)(=O)=O)c(c(C(NC)=O)cc(C2(CCC2)C#N)c3
    )O; CNC(=O)c1cc(cc(N[S](=O)(=O)c2cc(Br)c
    c(Cl)c2O)c1O)C3(CCC3)C#N    		 3-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-5-(1-cyanocyclobutyl)-2-hydroxy-N-methylbenzamide
    33823
    Q0N    		 1 C14 H17 N7 O InChI=1S/C14H17N7O/c15-7-
    12-13(17-10-18-14(12)16)1
    1-8-19-21(9-11)2-1-20-3-5
    -22-6-4-20/h8-10H,1-6H2,(
    H2,16,17,18);
    DSZOJRUPLFLUKW-UHFFFAOYSA-N    		 Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N; c1c(c
    n(n1)CCN2CCOCC2)c3c(c(ncn3)N)C#N    		 4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
    33824
    Q0O    		 1 C19 H14 O3 InChI=1S/C19H14O3/c20-12-
    9-13(22-19(21)10-12)11-18
    -16-7-3-1-5-14(16)15-6-2-
    4-8-17(15)18/h1-8,10-11,1
    3,20H,9H2/t13-/m0/s1;
    ZCHUYZRQWDZXJO-ZDUSSCGKSA-N    		 c1ccc2c(c1)-c3ccccc3C2=C[C@@H]4CC(=CC(=O
    )O4)O; OC1=CC(=O)O[CH](C1)C=C2c3ccccc3c4
    ccccc24; c1ccc2c(c1)-c3ccccc3C2=CC4CC(=C
    C(=O)O4)O; OC1=CC(=O)O[C@@H](C1)C=C2c3cc
    ccc3c4ccccc24; O=C1C=C(O)CC(/C=C2\c3cccc
    c3c3ccccc23)O1    		 (6S)-6-{[(4aM)-9H-fluoren-9-ylidene]methyl}-4-hydroxy-5,6-dihydro-2H-pyran-2-one
    33825
    Q0P    		 1 C18 H20 N3 O8 P InChI=1S/C18H20N3O8P/c1-1
    0-17(23)13(11(7-20-10)9-2
    9-30(26,27)28)8-21-15(18(
    24)25)6-16(22)12-4-2-3-5-
    14(12)19/h2-5,7-8,15,23H,
    6,9,19H2,1H3,(H,24,25)(H2
    ,26,27,28)/b21-8+/t15-/m0
    /s1;
    PUWQXAONJQUTHM-SJTXTDJHSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(=O)c2cc
    ccc2N)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c(C
    =N[CH](CC(=O)c2ccccc2N)C(O)=O)c1O; Cc1c(
    c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](CC(=O)c2
    ccccc2N)C(=O)O)O; Cc1ncc(CO[P](O)(O)=O)c
    (C=N[C@@H](CC(=O)c2ccccc2N)C(O)=O)c1O; C
    (/c1c(c(C)ncc1COP(O)(O)=O)O)=N\C(CC(c2cc
    ccc2N)=O)C(O)=O    		 (2S)-4-(2-aminophenyl)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-oxobutanoic acid
    33826
    Q0Q    		 1 C16 H14 N6 InChI=1S/C16H14N6/c1-11(1
    2-5-3-2-4-6-12)22-9-13(8-
    21-22)15-14(7-17)16(18)20
    -10-19-15/h2-6,8-11H,1H3,
    (H2,18,19,20)/t11-/m1/s1;
    YHDDGKWKOCFLDB-LLVKDONJSA-N    		 C[C@H](c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C#
    N; C[CH](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc
    3; CC(c1ccccc1)n2cc(cn2)c3c(c(ncn3)N)C#N
    ; C[C@@H](n1cc(cn1)c2ncnc(N)c2C#N)c3cccc
    c3    		 4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
    33827
    Q0R
    ZINC000004299178    		 8 C10 H11 F2 N InChI=1S/C10H11F2N/c11-7-
    3-4-9(12)8(6-7)10-2-1-5-1
    3-10/h3-4,6,10,13H,1-2,5H
    2/t10-/m1/s1;
    NCXSNNVYILYEBC-SNVBAGLBSA-N    		 Fc1ccc(F)c(c1)[CH]2CCCN2; c1cc(c(cc1F)C2
    CCCN2)F; Fc1ccc(F)c(c1)[C@H]2CCCN2    		 2-[2,5-bis(fluoranyl)phenyl]pyrrolidine
    33828
    Q0S
    CHEMBL4475470    		 2 C13 H11 Br F5 N O5 S3 InChI=1S/C13H11BrF5NO5S3/
    c1-26(22,23)10-5-9(6-11(7
    -10)28(15,16,17,18)19)20-
    27(24,25)13-4-8(14)2-3-12
    (13)21/h2-7,20-21H,1H3;
    GXKWWSXTDOWSFB-UHFFFAOYSA-N    		 CS(=O)(=O)c1cc(cc(c1)S(F)(F)(F)(F)F)NS(=
    O)(=O)c2cc(ccc2O)Br; c1(cc(ccc1O)Br)S(Nc
    2cc(S(F)(F)(F)(F)F)cc(c2)S(C)(=O)=O)(=O)
    =O; C[S](=O)(=O)c1cc(N[S](=O)(=O)c2cc(Br
    )ccc2O)cc(c1)[S](F)(F)(F)(F)F    		 5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide
    33829
    Q0T    		 1 C12 H12 N6 O2 InChI=1S/C12H12N6O2/c1-2-
    20-10(19)6-18-5-8(4-17-18
    )11-9(3-13)12(14)16-7-15-
    11/h4-5,7H,2,6H2,1H3,(H2,
    14,15,16);
    PNBCCOMJHGKSBL-UHFFFAOYSA-N    		 CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N; CCOC(=
    O)Cn1cc(cn1)c2c(c(ncn2)N)C#N    		 ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate
    33830
    Q0U    		 2 C25 H34 F3 N8 O14 P2 InChI=1S/C25H33F3N8O14P2/
    c1-34(24(41)30-9-25(26,27
    )28)6-12-2-4-35(5-3-12)22
    -18(39)16(37)13(48-22)7-4
    6-51(42,43)50-52(44,45)47
    -8-14-17(38)19(40)23(49-1
    4)36-11-33-15-20(29)31-10
    -32-21(15)36/h2-5,10-11,1
    3-14,16-19,22-23,37-40H,6
    -9H2,1H3,(H4-,29,30,31,32
    ,41,42,43,44,45)/p+1/t13-
    ,14-,16-,17-,18-,19-,22-,
    23-/m1/s1;
    APAAALLQLBDNPD-LWKDBSCFSA-O    		 CN(Cc1cc[n+](cc1)C2C(C(C(O2)COP(=O)(O)OP
    (=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O
    )O)C(=O)NCC(F)(F)F; CN(Cc1cc[n+](cc1)[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)n4cn
    c5c4ncnc5N)O)O)O)O)C(=O)NCC(F)(F)F; FC(F
    )(F)CNC(=O)N(C)Cc1cc[n+](cc1)C1OC(COP(=O
    )(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O
    )C2O)C(O)C1O; CN(Cc1cc[n+](cc1)[C@@H]2O[
    C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@
    H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@
    @H](O)[C@H]2O)C(=O)NCC(F)(F)F; CN(Cc1cc[
    n+](cc1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=
    O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)n
    cnc45)[CH](O)[CH]2O)C(=O)NCC(F)(F)F    		 [[(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})-5-[4-[[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]methyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    33831
    Q0W    		 1 C10 H10 N6 InChI=1S/C10H10N6/c1-2-16
    -5-7(4-15-16)9-8(3-11)10(
    12)14-6-13-9/h4-6H,2H2,1H
    3,(H2,12,13,14);
    UXGKYAIKFHQQGH-UHFFFAOYSA-N    		 CCn1cc(cn1)c2ncnc(N)c2C#N; CCn1cc(cn1)c2
    c(c(ncn2)N)C#N    		 4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile
    33832
    Q0X    		 6 C15 H12 O7 InChI=1S/C15H12O7/c16-8-5
    -11(19)14(12(20)6-8)15(22
    )13(21)4-7-1-2-9(17)10(18
    )3-7/h1-6,16-21H/b13-4-;
    CUYYQQQQHCDPCX-PQMHYQBVSA-N    		 Oc1cc(O)c(c(O)c1)C(=O)C(O)=Cc2ccc(O)c(O)
    c2; c1cc(c(cc1/C=C(/C(=O)c2c(cc(cc2O)O)O
    )\O)O)O; Oc1cc(O)c(c(O)c1)C(=O)/C(O)=C/c
    2ccc(O)c(O)c2; c1cc(c(cc1C=C(C(=O)c2c(cc
    (cc2O)O)O)O)O)O    		 (Z)-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-1-[2,4,6-tris(oxidanyl)phenyl]prop-2-en-1-one;
    taxifolin chalcone
    33833
    Q0Y
    CHEMBL4514537
    ZINC000035592599    		 2 C13 H11 Br Cl N O4 S InChI=1S/C13H11BrClNO4S/c
    1-20-12-5-2-8(14)6-13(12)
    21(18,19)16-10-7-9(15)3-4
    -11(10)17/h2-7,16-17H,1H3;
    UQWYDZCIYINORK-UHFFFAOYSA-N    		 COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)Cl)Br; C
    Oc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)ccc2O;
    c1c(Br)ccc(c1S(Nc2cc(ccc2O)Cl)(=O)=O)OC    		 5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide
    33834
    Q0Z    		 1 C14 H11 Cl F N5 InChI=1S/C14H11ClFN5/c15-
    12-13(18-8-19-14(12)17)10
    -5-20-21(7-10)6-9-2-1-3-1
    1(16)4-9/h1-5,7-8H,6H2,(H
    2,17,18,19);
    SAVYHHAWTAHFAW-UHFFFAOYSA-N    		 c1cc(cc(c1)F)Cn2cc(cn2)c3c(c(ncn3)N)Cl;
    Nc1ncnc(c1Cl)c2cnn(Cc3cccc(F)c3)c2    		 5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
    33835
    Q10
    CHEMBL2414429
    ZINC000095921106    		 2 C16 H21 N3 O2 InChI=1S/C16H21N3O2/c1-12
    -8-13(19-16(18)9-12)11-21
    -15-5-2-4-14(10-15)20-7-3
    -6-17/h2,4-5,8-10H,3,6-7,
    11,17H2,1H3,(H2,18,19);
    USONDHXIUNXLQT-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)COc2cccc(c2)OCCCN; O(c2ccc
    c(OCc1nc(N)cc(c1)C)c2)CCCN; Cc1cc(N)nc(C
    Oc2cccc(OCCCN)c2)c1    		 6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2-amine
    33836
    Q11
    CHEMBL1818113
    ZINC000069137120    		 1 C15 H14 N4 O InChI=1S/C15H14N4O/c1-20-
    13-5-3-2-4-10(13)9-6-7-11
    -12(8-9)18-15(17)19-14(11
    )16/h2-8H,1H3,(H4,16,17,1
    8,19);
    GZWYCJUKEDOCPW-UHFFFAOYSA-N    		 COc1ccccc1c2ccc3c(c2)nc(nc3N)N; COc1cccc
    c1c2ccc3c(N)nc(N)nc3c2; n3c1c(ccc(c1)c2c
    cccc2OC)c(nc3N)N    		 7-(2-methoxyphenyl)quinazoline-2,4-diamine
    33837
    Q12
    CHEMBL1818114
    ZINC000072112326    		 1 C17 H18 N4 O2 InChI=1S/C17H18N4O2/c1-9-
    6-12-13(20-17(19)21-16(12
    )18)8-11(9)10-4-5-14(22-2
    )15(7-10)23-3/h4-8H,1-3H3
    ,(H4,18,19,20,21);
    UGJMRAQTQALEME-UHFFFAOYSA-N    		 n3c1c(cc(c(c1)c2ccc(OC)c(OC)c2)C)c(nc3N)
    N; COc1ccc(cc1OC)c2cc3nc(N)nc(N)c3cc2C;
    Cc1cc2c(cc1c3ccc(c(c3)OC)OC)nc(nc2N)N    		 7-(3,4-dimethoxyphenyl)-6-methylquinazoline-2,4-diamine
    33838
    Q13
    CHEMBL2430150
    ZINC000095921099    		 5 C18 H27 N5 O2 InChI=1S/C18H27N5O2/c1-11
    -4-14(22-17(20)6-11)8-24-
    10-16(19)13(3)25-9-15-5-1
    2(2)7-18(21)23-15/h4-7,13
    ,16H,8-10,19H2,1-3H3,(H2,
    20,22)(H2,21,23)/t13-,16-
    /m0/s1;
    BGQWILAWEWZMTG-BBRMVZONSA-N    		 C[CH](OCc1cc(C)cc(N)n1)[CH](N)COCc2cc(C)
    cc(N)n2; Cc1cc(nc(c1)N)COCC(C(C)OCc2cc(c
    c(n2)N)C)N; Cc1cc(nc(c1)N)COC[C@@H]([C@H
    ](C)OCc2cc(cc(n2)N)C)N; n1c(N)cc(cc1COCC
    (N)C(OCc2nc(N)cc(c2)C)C)C; C[C@H](OCc1cc
    (C)cc(N)n1)[C@@H](N)COCc2cc(C)cc(N)n2    		 6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
    33839
    Q14
    CHEMBL2430148
    ZINC000095921107    		 5 C18 H27 N5 O2 InChI=1S/C18H27N5O2/c1-12
    -5-14(22-17(20)7-12)10-24
    -4-3-16(9-19)25-11-15-6-1
    3(2)8-18(21)23-15/h5-8,16
    H,3-4,9-11,19H2,1-2H3,(H2
    ,20,22)(H2,21,23)/t16-/m0
    /s1;
    ZLWWYKPNQBCOKF-INIZCTEOSA-N    		 Cc1cc(N)nc(COCC[CH](CN)OCc2cc(C)cc(N)n2)
    c1; Cc1cc(nc(c1)N)COCC[C@@H](CN)OCc2cc(c
    c(n2)N)C; n1c(N)cc(cc1COCCC(OCc2nc(N)cc(
    c2)C)CN)C; Cc1cc(nc(c1)N)COCCC(CN)OCc2cc
    (cc(n2)N)C; Cc1cc(N)nc(COCC[C@@H](CN)OCc
    2cc(C)cc(N)n2)c1    		 6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine
    33840
    Q15
    CHEMBL2414432
    ZINC000095921105    		 3 C19 H25 N3 O2 InChI=1S/C19H25N3O2/c1-14
    -9-16(22-19(20)10-14)13-2
    4-18-4-2-3-17(11-18)23-12
    -15-5-7-21-8-6-15/h2-4,9-
    11,15,21H,5-8,12-13H2,1H3
    ,(H2,20,22);
    PXVODVINMZHSGT-UHFFFAOYSA-N    		 Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1; O(
    c2cccc(OCc1nc(N)cc(c1)C)c2)CC3CCNCC3; Cc
    1cc(nc(c1)N)COc2cccc(c2)OCC3CCNCC3    		 4-methyl-6-{[3-(piperidin-4-ylmethoxy)phenoxy]methyl}pyridin-2-amine
    33841
    Q16
    CHEMBL3109188
    ZINC000098209329    		 11 C19 H27 N5 O2 InChI=1S/C19H27N5O2/c1-12
    -3-15(23-18(20)5-12)10-25
    -9-14-7-17(8-22-14)26-11-
    16-4-13(2)6-19(21)24-16/h
    3-6,14,17,22H,7-11H2,1-2H
    3,(H2,20,23)(H2,21,24)/t1
    4-,17+/m1/s1;
    NUKSCYDKRQJOFO-PBHICJAKSA-N    		 Cc1cc(N)nc(COC[C@H]2C[C@@H](CN2)OCc3cc(C
    )cc(N)n3)c1; n1c(cc(cc1N)C)COC2CC(NC2)CO
    Cc3nc(N)cc(c3)C; Cc1cc(nc(c1)N)COCC2CC(C
    N2)OCc3cc(cc(n3)N)C; Cc1cc(N)nc(COC[CH]2
    C[CH](CN2)OCc3cc(C)cc(N)n3)c1; Cc1cc(nc(
    c1)N)COC[C@H]2C[C@@H](CN2)OCc3cc(cc(n3)N
    )C    		 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine
    33842
    Q17    		 2 C17 H18 N4 O InChI=1S/C17H18N4O/c18-10
    -5-11-19-16-12-6-1-3-8-14
    (12)20-17(21-16)13-7-2-4-
    9-15(13)22/h1-4,6-9,22H,5
    ,10-11,18H2,(H,19,20,21);
    VIQWLKJTZBWAFF-UHFFFAOYSA-N    		 NCCCNc1nc(nc2ccccc12)c3ccccc3O; c1ccc2c(
    c1)c(nc(n2)c3ccccc3O)NCCCN; n2c1c(cccc1)
    c(nc2c3ccccc3O)NCCCN    		 2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol
    33843
    Q18
    CHEMBL2147758
    ZINC000002325006    		 1 C24 H24 N2 O3 InChI=1S/C24H24N2O3/c27-2
    1-10-9-18-23(28)22(13-16-
    14-25-20-8-4-3-7-17(16)20
    )29-24(18)19(21)15-26-11-
    5-1-2-6-12-26/h3-4,7-10,1
    3-14,25,27H,1-2,5-6,11-12
    ,15H2/b22-13-;
    IARYZBOIUVHJGF-XKZIYDEJSA-N    		 Oc1ccc2C(=O)C(Oc2c1CN3CCCCCC3)=Cc4c[nH]c
    5ccccc45; O=C1c4ccc(O)c(c4O/C1=C\c3c2ccc
    cc2nc3)CN5CCCCCC5; c1ccc2c(c1)c(c[nH]2)/
    C=C\3/C(=O)c4ccc(c(c4O3)CN5CCCCCC5)O; Oc
    1ccc2C(=O)C(/Oc2c1CN3CCCCCC3)=C/c4c[nH]c
    5ccccc45; c1ccc2c(c1)c(c[nH]2)C=C3C(=O)c
    4ccc(c(c4O3)CN5CCCCCC5)O    		 (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one
    33844
    Q19
    CHEMBL1818120
    ZINC000072116214    		 1 C17 H16 N4 O InChI=1S/C17H16N4O/c1-9-6
    -14-15(20-17(19)21-16(14)
    18)8-13(9)12-5-3-4-11(7-1
    2)10(2)22/h3-8H,1-2H3,(H4
    ,18,19,20,21);
    OCMSAMCSELNFPL-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)c2cc3nc(N)nc(N)c3cc2C; C
    c1cc2c(cc1c3cccc(c3)C(=O)C)nc(nc2N)N; O=
    C(c3cccc(c2c(cc1c(nc(nc1N)N)c2)C)c3)C    		 1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone
    33845
    Q1A
    CHEMBL3109202
    ZINC000095920970    		 2 C23 H23 N5 O2 InChI=1S/C23H23N5O2/c1-23
    (2,3)19-13-20(28-30-19)27
    -22(29)26-15-9-7-14(8-10-
    15)16-5-4-6-18-17(16)11-1
    2-25-21(18)24/h4-13H,1-3H
    3,(H2,24,25)(H2,26,27,28,
    29);
    SLRYMOUSQMDJPH-UHFFFAOYSA-N    		 O=C(Nc1noc(c1)C(C)(C)C)Nc4ccc(c3c2ccnc(N
    )c2ccc3)cc4; CC(C)(C)c1cc(no1)NC(=O)Nc2c
    cc(cc2)c3cccc4c3ccnc4N; CC(C)(C)c1onc(NC
    (=O)Nc2ccc(cc2)c3cccc4c(N)nccc34)c1    		 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
    33846
    Q1B
    ZINC000012471834    		 3 C9 H6 F3 N O2 InChI=1S/C9H6F3NO2/c10-9(
    11,12)15-6-1-2-7-5(3-6)4-
    8(14)13-7/h1-3H,4H2,(H,13
    ,14);
    NJZFZLIOCDIELL-UHFFFAOYSA-N    		 c1cc2c(cc1OC(F)(F)F)CC(=O)N2; FC(F)(F)Oc
    1ccc2NC(=O)Cc2c1    		 5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
    33847
    Q1C    		 1 C14 H21 N3 O InChI=1S/C14H21N3O/c1-11-
    4-7-17(8-5-11)10-14(18)16
    -13-9-15-6-3-12(13)2/h3,6
    ,9,11H,4-5,7-8,10H2,1-2H3
    ,(H,16,18);
    BZNRCHXVMKBNNF-UHFFFAOYSA-N    		 O=C(CN1CCC(C)CC1)Nc1cnccc1C; CC1CCN(CC1)
    CC(=O)Nc2cnccc2C; Cc1ccncc1NC(=O)CN2CCC(
    CC2)C    		 2-(4-methylpiperidin-1-yl)-N-(4-methylpyridin-3-yl)acetamide
    33848
    Q1D    		 2 C29 H39 B N2 O9 S InChI=1S/C29H39BN2O9S/c1-
    18(2)14-32(42(37,38)22-10
    -8-21(9-11-22)30(35)36)15
    -26(33)25(12-19-6-4-3-5-7
    -19)31-29(34)41-27-20-13-
    23-24(27)17-40-28(23)39-1
    6-20/h3-11,18,20,23-28,33
    ,35-36H,12-17H2,1-2H3,(H,
    31,34)/t20-,23-,24-,25+,2
    6-,27+,28+/m1/s1;
    QIKRDCAMSNJRAO-HGKZDDSVSA-N    		 B(c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(C(Cc2cc
    ccc2)NC(=O)OC3C4CC5C3COC5OC4)O)(O)O; B(c
    1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2cccc
    c2)NC(=O)O[C@H]3[C@@H]4C[C@@H]5[C@H]3CO[
    C@@H]5OC4)O)CC(C)C)(O)O; c1c(ccc(c1)B(O)
    O)S(N(CC(O)C(Cc2ccccc2)NC(OC5C3COC4C(C3)
    C5CO4)=O)CC(C)C)(=O)=O; CC(C)CN(C[CH](O)
    [CH](Cc1ccccc1)NC(=O)O[CH]2[CH]3CO[CH]4O
    C[CH]2[CH]4C3)[S](=O)(=O)c5ccc(cc5)B(O)O
    ; CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=
    O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3
    )[S](=O)(=O)c5ccc(cc5)B(O)O    		 {4-[{(2R,3S)-3-[({[(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid
    33849
    Q1E
    CHEMBL4779026    		 2 C13 H19 N7 O3 S InChI=1S/C13H19N7O3S/c1-1
    4-13(21)4-9-24(22,23)19-7
    -5-18(6-8-19)12-3-2-11-16
    -15-10-20(11)17-12/h2-3,1
    0H,4-9H2,1H3,(H,14,21);
    KVLQRUOLMVHSTQ-UHFFFAOYSA-N    		 CNC(=O)CC[S](=O)(=O)N1CCN(CC1)c2ccc3nncn
    3n2; CNC(=O)CCS(=O)(=O)N1CCN(CC1)c2ccc3n
    ncn3n2    		 ~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide
    33850
    Q1F    		 2 C26 H36 F3 N8 O14 P2 InChI=1S/C26H35F3N8O14P2/
    c1-12(35(2)25(42)31-9-26(
    27,28)29)13-3-5-36(6-4-13
    )23-19(40)17(38)14(49-23)
    7-47-52(43,44)51-53(45,46
    )48-8-15-18(39)20(41)24(5
    0-15)37-11-34-16-21(30)32
    -10-33-22(16)37/h3-6,10-1
    2,14-15,17-20,23-24,38-41
    H,7-9H2,1-2H3,(H4-,30,31,
    32,33,42,43,44,45,46)/p+1
    /t12-,14+,15+,17+,18+,19+
    ,20+,23+,24+/m0/s1;
    OVNSWUKLEAGZOQ-SGZOYAKRSA-O    		 CC(c1cc[n+](cc1)C2C(C(C(O2)COP(=O)(O)OP(
    =O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)
    O)N(C)C(=O)NCC(F)(F)F; FC(F)(F)CNC(=O)N(
    C)C(C)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)
    (O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C
    1O; C[C@@H](c1cc[n+](cc1)[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)n4cnc5c4ncnc5N)O
    )O)O)O)N(C)C(=O)NCC(F)(F)F; C[CH](N(C)C(
    =O)NCC(F)(F)F)c1cc[n+](cc1)[CH]2O[CH](CO
    [P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O
    )[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O;
    C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)
    [C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[
    C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)n
    cnc45)[C@@H](O)[C@H]2O    		 [[(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})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    33851
    Q1G
    CHEMBL4470498    		 1 C17 H15 Br N2 O4 S InChI=1S/C17H15BrN2O4S/c1
    8-12-3-5-15(22)16(9-12)25
    (23,24)20-13-8-11(2-4-14(
    13)21)17(10-19)6-1-7-17/h
    2-5,8-9,20-22H,1,6-7H2;
    DMCFTKWJTBOJFX-UHFFFAOYSA-N    		 Oc1ccc(cc1N[S](=O)(=O)c2cc(Br)ccc2O)C3(C
    CC3)C#N; c1(c(ccc(c1)Br)O)S(Nc3cc(C2(CCC
    2)C#N)ccc3O)(=O)=O; c1cc(c(cc1C2(CCC2)C#
    N)NS(=O)(=O)c3cc(ccc3O)Br)O    		 5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxyphenyl]-2-hydroxybenzene-1-sulfonamide
    33852
    Q1H
    ZINC000008013612    		 1 C13 H10 F3 N3 O InChI=1S/C13H10F3N3O/c14-
    13(15,16)8-3-4-11-10(6-8)
    18-12(17)19(11)7-9-2-1-5-
    20-9/h1-6H,7H2,(H2,17,18);
    QYVPLFHAOLRMBY-UHFFFAOYSA-N    		 c1cc(oc1)Cn2c3ccc(cc3nc2N)C(F)(F)F; Nc1n
    c2cc(ccc2n1Cc3occc3)C(F)(F)F    		 1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine
    33853
    Q1I    		 3 C22 H28 N6 InChI=1S/C22H28N6/c1-14(2
    )28(4)22-19(21-24-26-27-2
    5-21)18(16-10-6-5-7-11-16
    )15(3)20(23-22)17-12-8-9-
    13-17/h5-7,10-11,14,17H,8
    -9,12-13H2,1-4H3,(H,24,25
    ,26,27);
    MCQOBJKNIOQORB-UHFFFAOYSA-N    		 CC(C)N(C)c1nc(C2CCCC2)c(C)c(c3ccccc3)c1c
    4[nH]nnn4; Cc1c(c(c(nc1C2CCCC2)N(C)C(C)C
    )c3[nH]nnn3)c4ccccc4; CC(C)N(C)c1nc(C2CC
    CC2)c(C)c(c1c1nnn[NH]1)c1ccccc1    		 (3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine
    33854
    Q1J
    CHEMBL4443499    		 2 C19 H16 Br N O4 S InChI=1S/C19H16BrNO4S/c1-
    25-18-10-8-15(20)12-19(18
    )26(23,24)21-16-11-14(7-9
    -17(16)22)13-5-3-2-4-6-13
    /h2-12,21-22H,1H3;
    LSOYIZUYLCYRNG-UHFFFAOYSA-N    		 COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)c3ccccc3
    )Br; COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(ccc2
    O)c3ccccc3; c1(ccc(c(c1)S(Nc3c(ccc(c2ccc
    cc2)c3)O)(=O)=O)OC)Br    		 5-bromo-N-(4-hydroxy[1,1'-biphenyl]-3-yl)-2-methoxybenzene-1-sulfonamide
    33855
    Q1K
    CHEMBL4792093    		 2 C10 H14 N6 O2 S InChI=1S/C10H14N6O2S/c1-1
    9(17,18)15-6-4-14(5-7-15)
    10-3-2-9-12-11-8-16(9)13-
    10/h2-3,8H,4-7H2,1H3;
    UNYVOSROGSXTRY-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCN(CC1)c2ccc3nncn3n2; C[S](
    =O)(=O)N1CCN(CC1)c2ccc3nncn3n2    		 6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
    33856
    Q1L    		 2 C24 H20 F3 N7 O4 S InChI=1S/C24H20F3N7O4S/c1
    -10-30-15-3-2-12(6-18(15)
    39-10)34-24(28-9-29-34)23
    -22(37)20(21(36)17(8-35)3
    8-23)33-7-16(31-32-33)11-
    4-13(25)19(27)14(26)5-11/
    h2-7,9,17,20-23,35-37H,8H
    2,1H3/t17-,20+,21+,22-,23
    -/m1/s1;
    WCKXBKJSKJYEHK-SUHOFRIBSA-N    		 Cc1nc2ccc(cc2s1)n3c(ncn3)C4C(C(C(C(O4)CO
    )O)n5cc(nn5)c6cc(c(c(c6)F)F)F)O; Cc1sc2c
    c(ccc2n1)n3ncnc3[C@@H]4O[C@H](CO)[C@H](O
    )[C@@H]([C@H]4O)n5cc(nn5)c6cc(F)c(F)c(F)
    c6; Cc1nc2ccc(cc2s1)n3c(ncn3)[C@H]4[C@@H
    ]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6c
    c(c(c(c6)F)F)F)O; Cc1sc2cc(ccc2n1)n3ncnc
    3[CH]4O[CH](CO)[CH](O)[CH]([CH]4O)n5cc(n
    n5)c6cc(F)c(F)c(F)c6    		 (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
    33857
    Q1M
    CHEMBL4515727    		 2 C14 H11 Br Cl N O6 S InChI=1S/C14H11BrClNO6S/c
    1-23-11-3-2-7(15)4-12(11)
    24(21,22)17-10-6-8(16)5-9
    (13(10)18)14(19)20/h2-6,1
    7-18H,1H3,(H,19,20);
    HLGWNAJQDWZVDI-UHFFFAOYSA-N    		 COc1ccc(cc1S(=O)(=O)Nc2cc(cc(c2O)C(=O)O)
    Cl)Br; COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl
    )cc(C(O)=O)c2O; c1c(cc(C(=O)O)c(c1NS(c2c
    (OC)ccc(c2)Br)(=O)=O)O)Cl    		 3-{[(5-bromo-2-methoxyphenyl)sulfonyl]amino}-5-chloro-2-hydroxybenzoic acid
    33858
    Q1N    		 2 C20 H27 N7 O5 S InChI=1S/C20H27N7O5S/c1-1
    5-12-16(32-25-15)13-19(28
    )24-17(20(29)23-7-5-21)14
    -33(30,31)27-10-8-26(9-11
    -27)18-4-2-3-6-22-18/h2-6
    ,12,17,21H,7-11,13-14H2,1
    H3,(H,23,29)(H,24,28)/b21
    -5-/t17-/m0/s1;
    RJJWMSGSKPHRAN-NEEXXPDWSA-N    		 Cc1cc(on1)CC(=O)NC(CS(=O)(=O)N2CCN(CC2)c
    3ccccn3)C(=O)NCC=N; [H]/N=C\CNC(=O)[C@H]
    (CS(=O)(=O)N1CCN(CC1)c2ccccn2)NC(=O)Cc3c
    c(no3)C; Cc1cc(CC(=O)N[CH](C[S](=O)(=O)N
    2CCN(CC2)c3ccccn3)C(=O)NCC=N)on1; Cc1cc(
    CC(=O)N[C@@H](C[S](=O)(=O)N2CCN(CC2)c3cc
    ccn3)C(=O)NCC=N)on1    		 (2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
    33859
    Q1O    		 2 C26 H36 F3 N8 O15 P2 InChI=1S/C26H35F3N8O15P2/
    c1-11(35(2)25(43)31-9-26(
    27,28)29)12-3-5-36(6-4-12
    )22-18(40)16(38)13(50-22)
    7-48-53(44,45)52-54(46,47
    )49-8-14-17(39)19(41)23(5
    1-14)37-10-32-15-20(37)33
    -24(30)34-21(15)42/h3-6,1
    0-11,13-14,16-19,22-23,38
    -41H,7-9H2,1-2H3,(H5-,30,
    31,33,34,42,43,44,45,46,4
    7)/p+1/t11-,13+,14+,16+,1
    7+,18+,19+,22+,23+/m0/s1;
    AXVQRIRSWQIBFH-NAZZXAPQSA-O    		 C[C@H](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)
    [C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[
    C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)
    N=C(N)Nc45)[C@@H](O)[C@H]2O; FC(F)(F)CNC
    (=O)N(C)C(C)c1cc[n+](cc1)C1OC(COP(=O)(O)
    OP(=O)(O)OCC2OC(n3cnc4c3NC(N)=NC4=O)C(O)
    C2O)C(O)C1O; CC(c1cc[n+](cc1)C2C(C(C(O2)
    COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4
    NC(=NC5=O)N)O)O)O)O)N(C)C(=O)NCC(F)(F)F;
    C[C@@H](c1cc[n+](cc1)[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)n4cnc5c4NC(=NC5=O)N
    )O)O)O)O)N(C)C(=O)NCC(F)(F)F; C[CH](N(C)
    C(=O)NCC(F)(F)F)c1cc[n+](cc1)[CH]2O[CH](
    CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH]
    (O)[CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH](O)[
    CH]2O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    33860
    Q1P
    CHEMBL4471200    		 2 C16 H13 Br F N O6 S InChI=1S/C16H13BrFNO6S/c1
    7-8-3-4-11(20)12(5-8)26(2
    4,25)19-10-6-9(7-1-2-7)14
    (18)13(15(10)21)16(22)23/
    h3-7,19-21H,1-2H2,(H,22,2
    3);
    LZQVQCAIOFNYFL-UHFFFAOYSA-N    		 c2(C1CC1)cc(c(c(C(O)=O)c2F)O)NS(=O)(=O)c
    3cc(ccc3O)Br; OC(=O)c1c(O)c(N[S](=O)(=O)
    c2cc(Br)ccc2O)cc(C3CC3)c1F; c1cc(c(cc1Br
    )S(=O)(=O)Nc2cc(c(c(c2O)C(=O)O)F)C3CC3)O    		 3-{[(5-bromo-2-hydroxyphenyl)sulfonyl]amino}-5-cyclopropyl-6-fluoro-2-hydroxybenzoic acid
    33861
    Q1Q
    ZINC000020286073    		 3 C14 H15 N3 InChI=1S/C14H15N3/c15-12-
    6-7-13-11(8-12)9-16-14(17
    -13)10-4-2-1-3-5-10/h1-5,
    9,12H,6-8,15H2/t12-/m1/s1;
    DBOFAIZAMCFPNL-GFCCVEGCSA-N    		 c1ccc(cc1)c2ncc3c(n2)CC[C@H](C3)N; N[C@@
    H]1CCc2nc(ncc2C1)c3ccccc3; c1ccc(cc1)c2n
    cc3c(n2)CCC(C3)N; N[CH]1CCc2nc(ncc2C1)c3
    ccccc3    		 (6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
    33862
    Q1R
    CHEMBL5273188    		 1 C21 H17 Cl N2 O2 InChI=1S/C21H17ClN2O2/c22
    -18-12-16(20(25)23-14-15-
    7-3-1-4-8-15)11-17(13-18)
    21(26)24-19-9-5-2-6-10-19
    /h1-13H,14H2,(H,23,25)(H,
    24,26);
    YLFDFYBJVIURMX-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2cc(cc(c2)Cl)C(=O)Nc3c
    cccc3; Clc1cc(cc(c1)C(=O)Nc2ccccc2)C(=O)
    NCc3ccccc3    		 5-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
    33863
    Q1S    		 2 C20 H21 N5 O2 InChI=1S/C20H21N5O2/c1-23
    -10-12-24(13-11-23)19-7-6
    -16(25(26)27)14-18(19)22-
    20-17-5-3-2-4-15(17)8-9-2
    1-20/h2-9,14H,10-13H2,1H3
    ,(H,21,22);
    BAIHXTXZZNBSED-UHFFFAOYSA-N    		 c4(Nc1cc([N+]([O-])=O)ccc1N2CCN(CC2)C)c3
    ccccc3ccn4; CN1CCN(CC1)c2ccc(cc2Nc3c4ccc
    cc4ccn3)[N+](=O)[O-]; CN1CCN(CC1)c2ccc(c
    c2Nc3nccc4ccccc34)[N+]([O-])=O    		 N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]isoquinolin-1-amine
    33864
    Q1T
    CHEMBL3586664
    ZINC000263621012    		 7 C19 H25 N5 InChI=1S/C19H25N5/c1-14-8
    -17(23-19(21)9-14)5-4-15-
    10-16(13-20)12-18(11-15)2
    4(3)7-6-22-2/h8-12,22H,4-
    7H2,1-3H3,(H2,21,23);
    RYFZEWNGJTVNMY-UHFFFAOYSA-N    		 CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(c1)C#N;
    Cc1cc(nc(c1)N)CCc2cc(cc(c2)N(C)CCNC)C#N    		 3-(2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL)-5-(METHYL(2-(METHYLAMINO)ETHYL)AMINO)BENZONITRILE
    33865
    Q1U    		 1 C18 H15 Cl N2 O2 InChI=1S/C18H15ClN2O2/c1-
    23-15-6-5-13-10-20-11-17(
    16(13)9-15)21-18(22)8-12-
    3-2-4-14(19)7-12/h2-7,9-1
    1H,8H2,1H3,(H,21,22);
    RPTKBNCKDMLWOT-UHFFFAOYSA-N    		 COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl; C
    Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1; Cl
    c1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)OC    		 2-(3-chlorophenyl)-N-(6-methoxyisoquinolin-4-yl)acetamide
    33866
    Q1V    		 0 C21 H26 N13 O12 P2 InChI=1S/C21H25N13O12P2/c
    22-19-27-13-9(15(37)29-19
    )25-5-31(13)17-11(35)7(3-
    43-17)45-47(39,40)33-1-2-
    34(21(33)24)48(41,42)46-8
    -4-44-18(12(8)36)32-6-26-
    10-14(32)28-20(23)30-16(1
    0)38/h1-2,5-8,11-12,17-18
    ,24,35-36H,3-4H2,(H8,22,2
    3,27,28,29,30,37,38,39,40
    ,41,42)/p+1/t7-,8-,11+,12
    +,17+,18+/m0/s1;
    ZVPUVGSJWNSRDP-QIHYXNHISA-O    		 c1c[n+](c(n1P(=O)(O)OC2COC(C2O)n3cnc4c3N
    =C(NC4=O)N)N)P(=O)(O)OC5COC(C5O)n6cnc7c6
    N=C(NC7=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O
    C[CH](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)
    O[CH]5CO[CH]([CH]5O)n6cnc7C(=O)NC(=Nc67)
    N)[CH]3O; c1c[n+](c(n1P(=O)(O)O[C@H]2CO[
    C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)N)P(=O
    )(O)O[C@H]5CO[C@H]([C@@H]5O)n6cnc7c6N=C(
    NC7=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3OC[
    C@H](O[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)O
    [C@H]5CO[C@H]([C@@H]5O)n6cnc7C(=O)NC(=Nc
    67)N)[C@H]3O; OP([n+]4c(n(P(O)(OC1COC(C1
    O)n2c3c(nc2)C(NC(N)=N3)=O)=O)cc4)N)(OC5C
    (C(OC5)n7c6N=C(N)NC(=O)c6nc7)O)=O    		 2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
    33867
    Q1W    		 1 C7 H10 O5 InChI=1S/C7H10O5/c1-7(2,6
    (11)12)3-4(8)5(9)10/h3H2,
    1-2H3,(H,9,10)(H,11,12);
    UMLBANZGNKNTIS-UHFFFAOYSA-N    		 CC(C)(CC(=O)C(O)=O)C(O)=O; CC(C)(CC(=O)C
    (=O)O)C(=O)O    		 2,2-dimethyl-4-oxidanylidene-pentanedioic acid
    33868
    Q1X    		 2 C26 H37 F3 N8 O17 P3 InChI=1S/C26H36F3N8O17P3/
    c1-12(35(2)25(41)31-9-26(
    27,28)29)13-3-5-36(6-4-13
    )23-19(40)17(38)14(51-23)
    7-49-56(45,46)54-57(47,48
    )50-8-15-18(39)20(53-55(4
    2,43)44)24(52-15)37-11-34
    -16-21(30)32-10-33-22(16)
    37/h3-6,10-12,14-15,17-20
    ,23-24,38-40H,7-9H2,1-2H3
    ,(H6-,30,31,32,33,41,42,4
    3,44,45,46,47,48)/p+1/t12
    -,14+,15+,17+,18+,19+,20+
    ,23+,24+/m0/s1;
    CRCCOQSTJWKHCH-SGZOYAKRSA-O    		 C[CH](N(C)C(=O)NCC(F)(F)F)c1cc[n+](cc1)[
    CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3
    O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N
    )ncnc45)[CH](O)[CH]2O; CC(c1cc[n+](cc1)C
    2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O
    3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)N(C)C(
    =O)NCC(F)(F)F; C[C@H](N(C)C(=O)NCC(F)(F)
    F)c1cc[n+](cc1)[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)n4cnc5c(N)ncnc45)[C@@H](O
    )[C@H]2O; C[C@@H](c1cc[n+](cc1)[C@H]2[C@
    @H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O
    C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc
    nc5N)OP(=O)(O)O)O)O)O)N(C)C(=O)NCC(F)(F)
    F; FC(F)(F)CNC(=O)N(C)C(C)c1cc[n+](cc1)C
    1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)
    ncnc43)C(OP(=O)(O)O)C2O)C(O)C1O    		 [[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    33869
    Q1Y    		 1 C28 H27 F N4 O4 InChI=1S/C28H27FN4O4/c29-
    23-7-5-17(11-22(23)28(34)
    31-14-25-21-3-1-2-4-24(21
    )32-33-25)20-9-10-30-13-1
    8(20)15-35-19-6-8-26-27(1
    2-19)37-16-36-26/h1-8,11-
    12,18,20,30H,9-10,13-16H2
    ,(H,31,34)(H,32,33)/t18-,
    20-/m0/s1;
    KGSBEYKVWODBRD-ICSRJNTNSA-N    		 c1ccc2c(c1)c([nH]n2)CNC(=O)c3cc(ccc3F)C4
    CCNCC4COc5ccc6c(c5)OCO6; Fc1ccc(cc1C(=O)
    NCc2[nH]nc3ccccc23)[CH]4CCNC[CH]4COc5ccc
    6OCOc6c5; c6(OCC1C(CCNC1)c2ccc(c(c2)C(NC
    c4c3c(cccc3)nn4)=O)F)cc5c(OCO5)cc6; c1cc
    c2c(c1)c([nH]n2)CNC(=O)c3cc(ccc3F)[C@@H]
    4CCNC[C@H]4COc5ccc6c(c5)OCO6; Fc1ccc(cc1
    C(=O)NCc2[nH]nc3ccccc23)[C@@H]4CCNC[C@H]
    4COc5ccc6OCOc6c5    		 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(2H-indazol-3-yl)methyl]benzamide
    33870
    Q1Z    		 3 C6 H8 O5 InChI=1S/C6H8O5/c1-3(2-4(
    7)8)5(9)6(10)11/h3H,2H2,1
    H3,(H,7,8)(H,10,11)/t3-/m
    1/s1;
    BJQIUPTURRAODO-GSVOUGTGSA-N    		 C[CH](CC(O)=O)C(=O)C(O)=O; C[C@H](CC(=O)
    O)C(=O)C(=O)O; CC(CC(=O)O)C(=O)C(=O)O; C
    [C@H](CC(O)=O)C(=O)C(O)=O    		 (3~{R})-3-methyl-2-oxidanylidene-pentanedioic acid
    33871
    Q20
    CHEMBL1818121
    ZINC000072116215    		 1 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-3-
    24-16-5-4-11(9-23)7-13(16
    )12-8-15-14(6-10(12)2)17(
    19)22-18(20)21-15/h4-9H,3
    H2,1-2H3,(H4,19,20,21,22);
    BDVALXKNVWZHIQ-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cc3c(cc2C)c(nc(n3)N)N)C=O;
    CCOc1ccc(C=O)cc1c2cc3nc(N)nc(N)c3cc2C;
    O=Cc3cc(c2c(cc1c(nc(nc1N)N)c2)C)c(OCC)cc
    3    		 3-(2,4-diamino-6-methylquinazolin-7-yl)-4-ethoxybenzaldehyde
    33872
    Q21
    CHEMBL2348823
    ZINC000095601520    		 15 C25 H19 N3 O3 InChI=1S/C25H19N3O3/c1-16
    (30-22-8-4-6-17-5-2-3-7-2
    0(17)22)24(29)27-19-9-10-
    23-21(15-19)28-25(31-23)1
    8-11-13-26-14-12-18/h2-16
    H,1H3,(H,27,29)/t16-/m0/s
    1;
    QCNXGTHMVPSAAC-INIZCTEOSA-N    		 O=C(Nc1cc2nc(oc2cc1)c3ccncc3)C(Oc5c4cccc
    c4ccc5)C; CC(C(=O)Nc1ccc2c(c1)nc(o2)c3cc
    ncc3)Oc4cccc5c4cccc5; C[CH](Oc1cccc2cccc
    c12)C(=O)Nc3ccc4oc(nc4c3)c5ccncc5; C[C@@
    H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Oc4cc
    cc5c4cccc5; C[C@H](Oc1cccc2ccccc12)C(=O)
    Nc3ccc4oc(nc4c3)c5ccncc5    		 (2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide
    33873
    Q22
    DB08448
    ZINC000039112944    		 1 C21 H19 N7 O InChI=1S/C21H19N7O/c22-19
    -18-20(27-21(23)26-19)24-
    10-14(25-18)11-28-16-4-2-
    1-3-12(16)5-6-13-9-15(29)
    7-8-17(13)28/h2-10,16,29H
    ,1,11H2,(H4,22,23,24,26,2
    7)/t16-/m0/s1;
    PCBWLKUEKANDCL-INIZCTEOSA-N    		 Nc1nc(N)c2nc(CN3[C@H]4C=CCC=C4C=Cc5cc(O)
    ccc35)cnc2n1; Nc1nc(N)c2nc(CN3[CH]4C=CCC
    =C4C=Cc5cc(O)ccc35)cnc2n1; Oc1cc2c(cc1)N
    (C3C=CCC=C3C=C2)Cc4nc5c(nc4)nc(nc5N)N; c
    1cc2c(cc1O)C=CC3=CCC=CC3N2Cc4cnc5c(n4)c(
    nc(n5)N)N; c1cc2c(cc1O)C=CC3=CCC=C[C@@H]
    3N2Cc4cnc5c(n4)c(nc(n5)N)N    		 (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol
    33874
    Q23
    ZINC000002552021    		 0 C10 H10 O5 S2 InChI=1S/C10H10O5S2/c11-1
    6(12)7-6-9(8-16)15-17(13,
    14)10-4-2-1-3-5-10/h1-7,9
    H,8H2/t9-/m1/s1;
    RFHUNIXPGHBTTE-SECBINFHSA-N    		 O=S2(=O)C=CC(OS(=O)(=O)c1ccccc1)C2; O=[S
    ]1(=O)C[CH](O[S](=O)(=O)c2ccccc2)C=C1; c
    1ccc(cc1)S(=O)(=O)O[C@H]2CS(=O)(=O)C=C2;
    O=[S]1(=O)C[C@H](O[S](=O)(=O)c2ccccc2)C
    =C1; c1ccc(cc1)S(=O)(=O)OC2CS(=O)(=O)C=C
    2    		 (3R)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfonate
    33875
    Q24
    CHEMBL268354
    ZINC000000156374    		 2 C8 H8 N4 InChI=1S/C8H8N4/c9-7-5-3-
    1-2-4-6(5)11-8(10)12-7/h1
    -4H,(H4,9,10,11,12);
    XELRMPRLCPFTBH-UHFFFAOYSA-N    		 c1ccc2c(c1)c(nc(n2)N)N; Nc1nc(N)c2ccccc2
    n1; n2c1c(cccc1)c(nc2N)N    		 quinazoline-2,4-diamine
    33876
    Q25
    CHEMBL4799418    		 1 C18 H20 Cl N3 O S InChI=1S/C18H20ClN3OS/c1-
    2-3-4-5-6-17-21-14(11-24-
    17)10-22-12-20-16-8-7-13(
    19)9-15(16)18(22)23/h7-9,
    11-12H,2-6,10H2,1H3;
    YNXMDRHVOXTCAK-UHFFFAOYSA-N    		 CCCCCCc1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl; C
    CCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1    		 6-chloranyl-3-[(2-hexyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
    33877
    Q26
    CHEMBL1818127
    ZINC000072116526    		 1 C23 H23 N5 O3 S InChI=1S/C23H23N5O3S/c1-3
    -31-21-10-8-15(14-5-4-6-1
    7(11-14)28-32(2,29)30)12-
    19(21)16-7-9-18-20(13-16)
    26-23(25)27-22(18)24/h4-1
    3,28H,3H2,1-2H3,(H4,24,25
    ,26,27);
    KBZJKRXRDPRBNM-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2ccc3c(N)nc(N)nc3c2)c4cccc(
    N[S](C)(=O)=O)c4; O=S(=O)(Nc1cccc(c1)c4c
    c(c3ccc2c(nc(nc2N)N)c3)c(OCC)cc4)C; CCOc
    1ccc(cc1c2ccc3c(c2)nc(nc3N)N)c4cccc(c4)N
    S(=O)(=O)C    		 N-[3'-(2,4-diaminoquinazolin-7-yl)-4'-ethoxybiphenyl-3-yl]methanesulfonamide
    33878
    Q27
    CHEMBL1818128
    ZINC000072116527    		 1 C21 H20 N4 O InChI=1S/C21H20N4O/c1-3-2
    6-18-9-8-13-6-4-5-7-14(13
    )19(18)15-11-17-16(10-12(
    15)2)20(22)25-21(23)24-17
    /h4-11H,3H2,1-2H3,(H4,22,
    23,24,25);
    DYQBRXOQGFCHCN-UHFFFAOYSA-N    		 CCOc1ccc2ccccc2c1c3cc4c(cc3C)c(nc(n4)N)N
    ; n4c1c(cc(c(c1)c3c2ccccc2ccc3OCC)C)c(nc
    4N)N; CCOc1ccc2ccccc2c1c3cc4nc(N)nc(N)c4
    cc3C    		 7-(2-ethoxynaphthalen-1-yl)-6-methylquinazoline-2,4-diamine
    33879
    Q28
    CHEMBL4069447
    ZINC000584905663    		 2 C28 H23 N5 O3 InChI=1S/C28H23N5O3/c1-17
    -5-2-8-21-25(17)32-23(33-
    28(21)36)14-15-24(34)30-2
    0-12-10-19(11-13-20)27(35
    )31-22-9-3-6-18-7-4-16-29
    -26(18)22/h2-13,16H,14-15
    H2,1H3,(H,30,34)(H,31,35)
    (H,32,33,36);
    VADYPHREEXKWAX-UHFFFAOYSA-N    		 Cc1cccc2c1N=C(NC2=O)CCC(=O)Nc3ccc(cc3)C(
    =O)Nc4cccc5c4nccc5; Cc1cccc2C(=O)NC(=Nc1
    2)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45    		 4-[3-(8-METHYL-4-OXO-3,4-DIHYDROQUINAZOLIN-2- YL)PROPANAMIDO]-N-(QUINOLIN-8-YL)BENZAMIDE
    33880
    Q29    		 1 C14 H16 Cl2 O3 InChI=1S/C14H16Cl2O3/c15-
    12-6-5-10(7-13(12)16)19-8
    -9-3-1-2-4-11(9)14(17)18/
    h5-7,9,11H,1-4,8H2,(H,17,
    18)/t9-,11-/m1/s1;
    QHYRPWZFRRIKQC-MWLCHTKSSA-N    		 OC(=O)[C@@H]1CCCC[C@@H]1COc2ccc(Cl)c(Cl)
    c2; c1cc(c(cc1OCC2CCCCC2C(=O)O)Cl)Cl; O=
    C(O)C1CCCCC1COc1ccc(Cl)c(Cl)c1; c1cc(c(c
    c1OC[C@H]2CCCC[C@H]2C(=O)O)Cl)Cl; OC(=O)
    [CH]1CCCC[CH]1COc2ccc(Cl)c(Cl)c2    		 (1R,2S)-2-[(3,4-dichlorophenoxy)methyl]cyclohexane-1-carboxylic acid
    33881
    Q2A    		 2 C25 H24 F I N6 O4 S2 InChI=1S/C25H24FIN6O4S2/c
    26-39(34,35)17-5-1-3-15(7
    -17)10-32-6-2-4-16(11-32)
    12-33-24-22(23(28)29-13-3
    0-24)31-25(33)38-21-9-20-
    19(8-18(21)27)36-14-37-20
    /h1,3,5,7-9,13,16H,2,4,6,
    10-12,14H2,(H2,28,29,30)/
    t16-/m0/s1;
    GWFJRSCGJINASO-INIZCTEOSA-N    		 c1cc(cc(c1)S(=O)(=O)F)CN2CCCC(C2)Cn3c4c(
    c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6; c1cc(cc(c
    1)S(=O)(=O)F)CN2CCC[C@@H](C2)Cn3c4c(c(nc
    n4)N)nc3Sc5cc6c(cc5I)OCO6; Nc1ncnc2n(C[C
    H]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5
    cc6OCOc6cc5I)nc12; Nc1ncnc2n(C[C@H]3CCCN
    (C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc
    6cc5I)nc12; C(C2CN(Cc1cccc(S(=O)(F)=O)c1
    )CCC2)n4c3ncnc(c3nc4Sc5c(cc6c(c5)OCO6)I)
    N    		 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
    33882
    Q2B    		 1 C20 H16 N2 O3 InChI=1S/C20H16N2O3/c23-2
    2(24)13-16(18-11-6-12-25-
    18)19-15-9-4-5-10-17(15)2
    1-20(19)14-7-2-1-3-8-14/h
    1-12,16,21H,13H2/t16-/m0/
    s1;
    RYOZXDJCTOEOFN-INIZCTEOSA-N    		 c1ccc(cc1)c2c(c3ccccc3[nH]2)C(C[N+](=O)[
    O-])c4ccco4; c1ccc(cc1)c2c(c3ccccc3[nH]2
    )[C@@H](C[N+](=O)[O-])c4ccco4; [O-][N+](
    =O)C[CH](c1occc1)c2c([nH]c3ccccc23)c4ccc
    cc4; [O-][N+](=O)C[C@@H](c1occc1)c2c([nH
    ]c3ccccc23)c4ccccc4    		 3-[(1S)-1-(furan-2-yl)-2-nitro-ethyl]-2-phenyl-1H-indole
    33883
    Q2C    		 1 C37 H49 N8 O16 P2 S InChI=1S/C37H48N8O16P2S/c
    1-43-24-8-3-19(11-22(24)2
    3(12-28(43)46)42-20-4-6-2
    1(7-5-20)56-10-9-55-2)27-
    13-44(18-64-27)36-32(49)3
    0(47)25(59-36)14-57-62(51
    ,52)61-63(53,54)58-15-26-
    31(48)33(50)37(60-26)45-1
    7-41-29-34(38)39-16-40-35
    (29)45/h3,8,11-13,16-18,2
    0-21,25-26,30-33,36-37,47
    -50H,4-7,9-10,14-15H2,1-2
    H3,(H4-,38,39,40,42,46,51
    ,52,53,54)/p+1/t20-,21+,2
    5-,26-,30-,31-,32-,33-,36
    -,37-/m1/s1;
    VISHSDFFEFTKEI-QBEAZOKTSA-O    		 COCCO[C@H]1CC[C@H](CC1)NC2=CC(=O)N(C)c3c
    cc(cc23)c4sc[n+](c4)[C@@H]5O[C@H](CO[P](
    O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)
    [C@@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]
    5O; CN1c2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCO
    C)c4c[n+](cs4)[C@H]5[C@@H]([C@@H]([C@H](
    O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@
    H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O; COC
    CO[CH]1CC[CH](CC1)NC2=CC(=O)N(C)c3ccc(cc
    23)c4sc[n+](c4)[CH]5O[CH](CO[P](O)(=O)O[
    P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cn
    c8c(N)ncnc78)[CH](O)[CH]5O; CN1c2ccc(cc2
    C(=CC1=O)NC3CCC(CC3)OCCOC)c4c[n+](cs4)C5
    C(C(C(O5)COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6
    )n7cnc8c7ncnc8N)O)O)O)O; Nc1ncnc2c1ncn2C
    1OC(COP(=O)(O)OP(=O)(O)OCC2OC([n+]3cc(sc
    3)c3ccc4N(C)C(=O)C=C(NC5CCC(OCCOC)CC5)c4
    c3)C(O)C2O)C(O)C1O    		 [[(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})-5-[5-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]-1,3-thiazol-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    33884
    Q2D    		 1 C25 H24 F I N6 O4 S2 InChI=1S/C25H24FIN6O4S2/c
    26-39(34,35)17-5-1-3-15(7
    -17)10-32-6-2-4-16(11-32)
    12-33-24-22(23(28)29-13-3
    0-24)31-25(33)38-21-9-20-
    19(8-18(21)27)36-14-37-20
    /h1,3,5,7-9,13,16H,2,4,6,
    10-12,14H2,(H2,28,29,30)/
    t16-/m1/s1;
    GWFJRSCGJINASO-MRXNPFEDSA-N    		 c1cc(cc(c1)S(=O)(=O)F)CN2CCCC(C2)Cn3c4c(
    c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6; Nc1ncnc2n
    (C[CH]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c
    (Sc5cc6OCOc6cc5I)nc12; c1cc(cc(c1)S(=O)(
    =O)F)CN2CCC[C@H](C2)Cn3c4c(c(ncn4)N)nc3S
    c5cc6c(cc5I)OCO6; c12ncnc(c1nc(n2CC3CN(C
    CC3)Cc4cccc(c4)S(F)(=O)=O)Sc6c(cc5c(OCO5
    )c6)I)N; Nc1ncnc2n(C[C@@H]3CCCN(C3)Cc4cc
    cc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc1
    2    		 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
    33885
    Q2E    		 0 C12 H14 N2 O2 S InChI=1S/C12H14N2O2S/c1-1
    7-11-8(6-9(13)12(15)16)7-
    4-2-3-5-10(7)14-11/h2-5,9
    ,14H,6,13H2,1H3,(H,15,16)
    /t9-/m0/s1;
    ASASMVXRFIQKAP-VIFPVBQESA-N    		 CSc1[nH]c2ccccc2c1C[C@H](N)C(O)=O; CSc1c
    (c2ccccc2[nH]1)C[C@@H](C(=O)O)N; CSc1c(c
    2ccccc2[nH]1)CC(C(=O)O)N; CSc1[nH]c2cccc
    c2c1C[CH](N)C(O)=O    		 (2~{S})-2-azanyl-3-(2-methylsulfanyl-1~{H}-indol-3-yl)propanal
    33886
    Q2F    		 2 C26 H34 F N5 O6 S InChI=1S/C26H34FN5O6S/c1-
    2-31-16-28-24-23(31)25(33
    )30-26(34)32(24)15-18-5-3
    -17(4-6-18)14-29-39(35,36
    )20-7-8-22(21(27)13-20)38
    -19-9-11-37-12-10-19/h7-8
    ,13,16-19,29H,2-6,9-12,14
    -15H2,1H3,(H,30,33,34)/t1
    7-,18-;
    VVDLGKLWWYITRX-IYARVYRRSA-N    		 CCn1cnc2N(C[C@@H]3CC[C@H](CC3)CN[S](=O)(
    =O)c4ccc(OC5CCOCC5)c(F)c4)C(=O)NC(=O)c12
    ; CCn1cnc2c1C(=O)NC(=O)N2CC3CCC(CC3)CNS(
    =O)(=O)c4ccc(c(c4)F)OC5CCOCC5; CCn1cnc2N
    (C[CH]3CC[CH](CC3)CN[S](=O)(=O)c4ccc(OC5
    CCOCC5)c(F)c4)C(=O)NC(=O)c12    		 ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]cyclohexyl]methyl]-3-fluoranyl-4-(oxan-4-yloxy)benzenesulfonamide
    33887
    Q2G    		 1 C13 H12 Cl N3 O InChI=1S/C13H12ClN3O/c1-9
    -5-6-15-8-12(9)17-13(18)1
    6-11-4-2-3-10(14)7-11/h2-
    8H,1H3,(H2,16,17,18);
    SXMQMOJIKMECGG-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)Nc2cccc(c2)Cl; Cc1ccncc1N
    C(=O)Nc2cccc(Cl)c2; O=C(Nc1cnccc1C)Nc1cc
    cc(Cl)c1    		 N-(3-chlorophenyl)-N'-(4-methylpyridin-3-yl)urea
    33888
    Q2H    		 4 C19 H17 F3 N6 O2 S InChI=1S/C19H17F3N6O2S/c1
    -28(31(2,29)30)17-13(7-6-
    10-23-17)11-24-16-15(19(2
    0,21)22)12-25-18(27-16)26
    -14-8-4-3-5-9-14/h3-12H,1
    -2H3,(H,25,26,27)/b24-11+;
    VFFKRZSCSCRTSV-BHGWPJFGSA-N    		 CN(c1c(cccn1)/C=N/c2c(cnc(n2)Nc3ccccc3)C
    (F)(F)F)S(=O)(=O)C; CN(c1c(cccn1)C=Nc2c(
    cnc(n2)Nc3ccccc3)C(F)(F)F)S(=O)(=O)C; CN
    (c1ncccc1C=Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)
    [S](C)(=O)=O    		 ~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide
    33889
    Q2I
    ZINC000002559428    		 3 C5 H9 N3 InChI=1S/C5H9N3/c1-8-5(4-
    6)2-3-7-8/h2-3H,4,6H2,1H3;
    XNTFQMKXUFFUQO-UHFFFAOYSA-N    		 Cn1nccc1CN; NCc1ccnn1C; Cn1c(ccn1)CN 1-(1-methyl-1H-pyrazol-5-yl)methanamine
    33890
    Q2J    		 1 C22 H21 I N6 O4 S2 InChI=1S/C22H21IN6O4S2/c2
    3-15-8-16-17(33-12-32-16)
    9-18(15)34-22-28-19-20(24
    )26-11-27-21(19)29(22)6-2
    -5-25-10-13-3-1-4-14(7-13
    )35(30)31/h1,3-4,7-9,11,2
    5H,2,5-6,10,12H2,(H,30,31
    )(H2,24,26,27);
    VMPXUKCASNDBMB-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)O)CNCCCn2c3c(c(ncn3)N)nc
    2Sc4cc5c(cc4I)OCO5; C(NCc1cc(ccc1)S(O)=O
    )CCn3c(nc2c(N)ncnc23)Sc5cc4OCOc4cc5I; Nc
    1ncnc2n(CCCNCc3cccc(c3)[S](O)=O)c(Sc4cc5
    OCOc5cc4I)nc12    		 3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid
    33891
    Q2K    		 0 C9 H11 N3 O4 S InChI=1S/C9H11N3O4S/c1-17
    -3-2-5(10)7-11-8(15)9(16)
    12(7)4-6(13)14/h10H,2-4H2
    ,1H3,(H,13,14)/b10-5-;
    ALPGQXTYHUGCAA-YHYXMXQVSA-N    		 CSCCC(=N)C1=NC(=O)C(=O)N1CC(=O)O; CSCCC(
    =N)C1=NC(=O)C(=O)N1CC(O)=O; [H]/N=C(/CCS
    C)\C1=NC(=O)C(=O)N1CC(=O)O    		 2-[2-(3-methylsulfanylpropanimidoyl)-4,5-bis(oxidanylidene)imidazol-1-yl]ethanoic acid;
    CHROMOPHORE (MET-TYR-GLY)
    33892
    Q2L    		 1 C23 H20 N2 O3 InChI=1S/C23H20N2O3/c1-28
    -21-14-8-6-11-17(21)19(15
    -25(26)27)22-18-12-5-7-13
    -20(18)24-23(22)16-9-3-2-
    4-10-16/h2-14,19,24H,15H2
    ,1H3/t19-/m0/s1;
    RHDQEIKBUOYTCY-IBGZPJMESA-N    		 COc1ccccc1[C@H](C[N+]([O-])=O)c2c([nH]c3
    ccccc23)c4ccccc4; COc1ccccc1[C@H](C[N+](
    =O)[O-])c2c3ccccc3[nH]c2c4ccccc4; COc1cc
    ccc1[CH](C[N+]([O-])=O)c2c([nH]c3ccccc23
    )c4ccccc4; COc1ccccc1C(C[N+](=O)[O-])c2c
    3ccccc3[nH]c2c4ccccc4    		 3-[(1R)-1-(2-methoxyphenyl)-2-nitro-ethyl]-2-phenyl-1H-indole
    33893
    Q2M
    CHEMBL4641078    		 2 C23 H32 N8 O5 S InChI=1S/C23H32N8O5S/c24-
    15(23(34)35)3-4-29(6-13-7
    -30(8-13)9-14-2-1-5-37-14
    )10-16-18(32)19(33)22(36-
    16)31-12-28-17-20(25)26-1
    1-27-21(17)31/h1-2,5,11-1
    3,15-16,18-19,22,32-33H,3
    -4,6-10,24H2,(H,34,35)(H2
    ,25,26,27)/t15-,16+,18+,1
    9+,22+/m0/s1;
    KJOQVBZBXKPYJX-XVZIYINBSA-N    		 c1cc(sc1)CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C
    [C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncn
    c5N)O)O; N[CH](CCN(CC1CN(C1)Cc2sccc2)C[C
    H]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)
    C(O)=O; N[C@@H](CCN(CC1CN(C1)Cc2sccc2)C[
    C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)n
    cnc45)C(O)=O; c1cc(sc1)CN2CC(C2)CN(CCC(C
    (=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O;
    c2nc1n(cnc1c(n2)N)C5C(C(O)C(CN(CCC(C(=O)
    O)N)CC3CN(C3)Cc4cccs4)O5)O    		 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
    33894
    Q2N
    CHEMBL2093230
    ZINC000012354579    		 1 C16 H12 F N3 O S InChI=1S/C16H12FN3OS/c17-
    12-6-4-11(5-7-12)9-15(21)
    20-16-19-14(10-22-16)13-3
    -1-2-8-18-13/h1-8,10H,9H2
    ,(H,19,20,21);
    MILLBOMBXCCZHF-UHFFFAOYSA-N    		 c1ccnc(c1)c2csc(n2)NC(=O)Cc3ccc(cc3)F; F
    c1ccc(CC(=O)Nc2scc(n2)c3ccccn3)cc1    		 2-(4-fluorophenyl)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
    33895
    Q2O
    ZINC000001390247    		 7 C4 H7 N3 InChI=1S/C4H7N3/c1-7-4(5)
    2-3-6-7/h2-3H,5H2,1H3;
    JESRNIJXVIFVOV-UHFFFAOYSA-N    		 Cn1c(ccn1)N; Nc1ccnn1C; Cn1nccc1N 1-methyl-1H-pyrazol-5-amine
    33896
    Q2P
    CHEMBL4637676    		 2 C25 H33 Cl N8 O5 InChI=1S/C25H33ClN8O5/c26
    -16-3-1-2-14(6-16)7-33-9-
    15(10-33)8-32(5-4-17(27)2
    5(37)38)11-18-20(35)21(36
    )24(39-18)34-13-31-19-22(
    28)29-12-30-23(19)34/h1-3
    ,6,12-13,15,17-18,20-21,2
    4,35-36H,4-5,7-11,27H2,(H
    ,37,38)(H2,28,29,30)/t17-
    ,18+,20+,21+,24+/m0/s1;
    XCVJSTZYHUNTCU-XCPBYIKRSA-N    		 N[C@@H](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[C@H
    ]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc
    45)C(O)=O; c2nc1n(cnc1c(N)n2)C5C(C(O)C(C
    N(CC3CN(C3)Cc4cccc(c4)Cl)CCC(C(O)=O)N)O5
    )O; N[CH](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[C
    H]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)
    C(O)=O; c1cc(cc(c1)Cl)CN2CC(C2)CN(CCC(C(
    =O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O; c
    1cc(cc(c1)Cl)CN2CC(C2)CN(CC[C@@H](C(=O)O
    )N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c
    4ncnc5N)O)O    		 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
    33897
    Q2Q    		 1 C19 H12 F3 N3 O InChI=1S/C19H12F3N3O/c20-
    19(21,22)17-16(13-9-5-2-6
    -10-13)18-23-14(11-15(26)
    25(18)24-17)12-7-3-1-4-8-
    12/h1-10H,11H2;
    QLWOIKQIMHVRGX-UHFFFAOYSA-N    		 FC(F)(F)c1nn2C(=O)CC(=Nc2c1c3ccccc3)c4cc
    ccc4; c1ccc(cc1)c2c(nn3c2N=C(CC3=O)c4ccc
    cc4)C(F)(F)F    		 3,5-diphenyl-2-(trifluoromethyl)-6~{H}-pyrazolo[1,5-a]pyrimidin-7-one
    33898
    Q2R
    CHEMBL4163662    		 4 C15 H12 O4 InChI=1S/C15H12O4/c1-19-1
    5(18)13-8-3-2-7-12(13)10-
    5-4-6-11(9-10)14(16)17/h2
    -9H,1H3,(H,16,17);
    WUPZXYHQWDAHQT-UHFFFAOYSA-N    		 COC(=O)c1ccccc1c2cccc(c2)C(=O)O; COC(=O)
    c1ccccc1c2cccc(c2)C(O)=O    		 3-(2-methoxycarbonylphenyl)benzoic acid
    33899
    Q2S
    CHEMBL4167738
    ZINC000002513025    		 4 C15 H11 N O2 InChI=1S/C15H11NO2/c17-15
    (18)13-3-1-2-10(9-13)11-4
    -5-14-12(8-11)6-7-16-14/h
    1-9,16H,(H,17,18);
    VKHHKQSCGXEKEE-UHFFFAOYSA-N    		 c1cc(cc(c1)C(=O)O)c2ccc3c(c2)cc[nH]3; OC
    (=O)c1cccc(c1)c2ccc3[nH]ccc3c2    		 3-(1~{H}-indol-5-yl)benzoic acid
    33900
    Q2T
    CHEMBL3331521
    ZINC000098209330    		 4 C24 H28 N6 O2 InChI=1S/C24H28N6O2/c1-3-
    4-9-32-20-13-19(14-25-15-
    20)24-28-27-23-17(2)26-21
    -6-5-18(12-22(21)30(23)24
    )16-29-7-10-31-11-8-29/h5
    -6,12-15H,3-4,7-11,16H2,1
    -2H3;
    JJQZDOKXARNTKH-UHFFFAOYSA-N    		 O(c1cc(cnc1)c3nnc4c(nc2ccc(cc2n34)CN5CCO
    CC5)C)CCCC; CCCCOc1cc(cnc1)c2nnc3n2c4cc(
    ccc4nc3C)CN5CCOCC5; CCCCOc1cncc(c1)c2nnc
    3n2c4cc(CN5CCOCC5)ccc4nc3C    		 1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline
    33901
    Q2U
    CHEMBL1417410
    ZINC000013598153    		 1 C19 H18 N2 O4 InChI=1S/C19H18N2O4/c1-24
    -16-8-4-5-9-17(16)25-11-1
    0-20-19(23)14-12-18(22)21
    -15-7-3-2-6-13(14)15/h2-9
    ,12H,10-11H2,1H3,(H,20,23
    )(H,21,22);
    IOKPKVSTRDCKNE-UHFFFAOYSA-N    		 COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3ccccc23;
    COc1ccccc1OCCNC(=O)C2=CC(=O)Nc3c2cccc3;
    COc1ccccc1OCCNC(=O)C1=CC(=O)Nc2ccccc21    		 N-[2-(2-methoxyphenoxy)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
    33902
    Q2V
    CHEMBL4638624    		 2 C33 H42 N8 O5 InChI=1S/C33H42N8O5/c34-2
    5(33(44)45)12-14-40(18-26
    -28(42)29(43)32(46-26)41-
    20-38-27-30(35)36-19-37-3
    1(27)41)17-21-15-39(16-21
    )13-11-24(22-7-3-1-4-8-22
    )23-9-5-2-6-10-23/h1-10,1
    9-21,24-26,28-29,32,42-43
    H,11-18,34H2,(H,44,45)(H2
    ,35,36,37)/t25-,26+,28+,2
    9+,32+/m0/s1;
    VHPRRJZGFMSHQV-JUCHKJSUSA-N    		 c1ccc(cc1)C(CCN2CC(C2)CN(CC[C@@H](C(=O)O
    )N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c
    4ncnc5N)O)O)c6ccccc6; N[C@@H](CCN(CC1CN(
    CCC(c2ccccc2)c3ccccc3)C1)C[C@H]4O[C@H]([
    C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O;
    n6cnc5n(C4OC(CN(CC3CN(CCC(c1ccccc1)c2cc
    ccc2)C3)CCC(C(=O)O)N)C(C4O)O)cnc5c6N; c1
    ccc(cc1)C(CCN2CC(C2)CN(CCC(C(=O)O)N)CC3C
    (C(C(O3)n4cnc5c4ncnc5N)O)O)c6ccccc6; N[C
    H](CCN(CC1CN(CCC(c2ccccc2)c3ccccc3)C1)C[
    CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
    )C(O)=O    		 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine
    33903
    Q2X
    CHEMBL5278668    		 2 C21 H17 Cl N2 O2 InChI=1S/C21H17ClN2O2/c22
    -19-12-11-16(20(25)23-14-
    15-7-3-1-4-8-15)13-18(19)
    21(26)24-17-9-5-2-6-10-17
    /h1-13H,14H2,(H,23,25)(H,
    24,26);
    FGJAFYUJIBFJCH-UHFFFAOYSA-N    		 Clc1ccc(cc1C(=O)Nc2ccccc2)C(=O)NCc3ccccc
    3; c1ccc(cc1)CNC(=O)c2ccc(c(c2)C(=O)Nc3c
    cccc3)Cl    		 4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
    33904
    Q2Y
    ZINC000038377625    		 2 C27 H25 N5 O5 S InChI=1S/C27H25N5O5S/c1-1
    6(33)23(13-26(35)36)32-25
    (34)12-19-10-11-20(38-19)
    14-29-27(37)17-6-8-18(9-7
    -17)30-24-15-28-21-4-2-3-
    5-22(21)31-24/h2-11,15,23
    H,12-14H2,1H3,(H,29,37)(H
    ,30,31)(H,32,34)(H,35,36)
    /t23-/m0/s1;
    AWDWUMHUHQJTTM-QHCPKHFHSA-N    		 CC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(s1)CNC(
    =O)c2ccc(cc2)Nc3cnc4ccccc4n3; CC(=O)[C@H
    ](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cn
    c4ccccc4n3)cc2)cc1; O=C(NC(C(=O)C)CC(=O)
    O)Cc1sc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)ccc
    c3)cc4; CC(=O)C(CC(=O)O)NC(=O)Cc1ccc(s1)
    CNC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3; CC(=O)
    [CH](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc
    3cnc4ccccc4n3)cc2)cc1    		 4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID
    33905
    Q2Z    		 2 C4 H6 B10 N O2 S InChI=1S/C4H6B10NO2S/c15-
    18(16,17)2-1-4-3-5(4)7(3)
    8(3)6(3,4)10(4)9(4,5)11(5
    ,7)13(7,8)12(6,8,10)14(9,
    10,11)13/h1-2H2,(H2,15,16
    ,17);
    KDWNCCPQOWBTBZ-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787B911C
    232B4%105C7612CCS(=O)(=O)N; N[S](=O)(=O)
    CC[C]1234[B]567[B]89%10[B]%11%12%13[B]58
    %14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]
    16%10[B]2%17%19[C]3%15%18[B]47%14%16    		 Carborane ethyl-sulfonamide
    33906
    Q30    		 1 C23 H34 O5 InChI=1S/C23H34O5/c1-20-7
    -3-15(24)12-22(20,26)9-5-
    18-17(20)4-8-21(2)16(6-10
    -23(18,21)27)14-11-19(25)
    28-13-14/h11,15-18,24,26-
    27H,3-10,12-13H2,1-2H3/t1
    5-,16+,17-,18-,20+,21+,22
    -,23-/m0/s1;
    QJPCKAJTLHDNCS-STPRYWCXSA-N    		 CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)O
    C5)O)C)O)O; C[C@]12CC[C@H](O)C[C@@]1(O)C
    C[C@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)
    C5=CC(=O)OC5; C[C@]12CC[C@@H](C[C@]1(CC[
    C@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=C
    C(=O)OC5)O)C)O)O; C[C]12CC[CH](O)C[C]1(O
    )CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=C
    C(=O)OC5    		 3-[(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
    33907
    Q31
    ZINC000095920998    		 3 C20 H25 N3 O5 InChI=1S/C20H25N3O5/c1-12
    (2)5-13(8-22-17(24)7-15-9
    -21-10-23-15)6-14-3-4-16-
    19(28-11-27-16)18(14)20(2
    5)26/h3-4,9-10,12-13H,5-8
    ,11H2,1-2H3,(H,21,23)(H,2
    2,24)(H,25,26)/t13-/m0/s1;
    CHUQQKDYOQZYHZ-ZDUSSCGKSA-N    		 CC(C)C[C@H](CNC(=O)Cc1c[nH]cn1)Cc2ccc3OC
    Oc3c2C(O)=O; CC(C)C[C@@H](Cc1ccc2c(c1C(=
    O)O)OCO2)CNC(=O)Cc3c[nH]cn3; CC(C)C[CH](
    CNC(=O)Cc1c[nH]cn1)Cc2ccc3OCOc3c2C(O)=O;
    O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)C
    c3ncnc3; CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)
    CNC(=O)Cc3c[nH]cn3    		 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
    33908
    Q33
    CHEMBL5289955    		 4 C21 H16 Cl2 N2 O2 InChI=1S/C21H16Cl2N2O2/c2
    2-18-12-15(20(26)24-13-14
    -7-3-1-4-8-14)11-17(19(18
    )23)21(27)25-16-9-5-2-6-1
    0-16/h1-12H,13H2,(H,24,26
    )(H,25,27);
    JMJCTRILCXRIOZ-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2cc(c(c(c2)Cl)Cl)C(=O)
    Nc3ccccc3; Clc1cc(cc(C(=O)Nc2ccccc2)c1Cl
    )C(=O)NCc3ccccc3    		 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
    33909
    Q34
    CHEMBL4633548    		 2 C25 H33 Cl N8 O5 InChI=1S/C25H33ClN8O5/c26
    -16-3-1-14(2-4-16)7-33-9-
    15(10-33)8-32(6-5-17(27)2
    5(37)38)11-18-20(35)21(36
    )24(39-18)34-13-31-19-22(
    28)29-12-30-23(19)34/h1-4
    ,12-13,15,17-18,20-21,24,
    35-36H,5-11,27H2,(H,37,38
    )(H2,28,29,30)/t17-,18+,2
    0+,21+,24+/m0/s1;
    BNFSVXBSRYHZTB-XCPBYIKRSA-N    		 c1cc(ccc1CN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C
    (C(O3)n4cnc5c4ncnc5N)O)O)Cl; N[CH](CCN(C
    C1CN(C1)Cc2ccc(Cl)cc2)C[CH]3O[CH]([CH](O
    )[CH]3O)n4cnc5c(N)ncnc45)C(O)=O; c1cc(cc
    c1CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3
    [C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
    )Cl; N[C@@H](CCN(CC1CN(C1)Cc2ccc(Cl)cc2)
    C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N
    )ncnc45)C(O)=O; O=C(O)C(N)CCN(CC1CN(C1)C
    c2ccc(cc2)Cl)CC3C(O)C(O)C(O3)n5c4ncnc(c4
    nc5)N    		 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
    33910
    Q35
    CHEMBL3585575
    ZINC000220931040    		 1 C33 H35 N3 O9 InChI=1S/C33H35N3O9/c1-6-
    28(29-19-27(35-45-29)22-1
    2-14-24(15-13-22)44-33(2,
    3)30(37)38)43-32(40)36(20
    -21-10-8-7-9-11-21)31(39)
    34-23-16-25(41-4)18-26(17
    -23)42-5/h7-19,28H,6,20H2
    ,1-5H3,(H,34,39)(H,37,38)
    /t28-/m1/s1;
    WSCPDRVLOQMVLP-MUUNZHRXSA-N    		 CC[C@@H](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(OC
    )cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=O)
    cc4; CC[CH](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc
    (OC)cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)
    =O)cc4; CC[C@H](c1cc(no1)c2ccc(cc2)OC(C)
    (C)C(=O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(c
    c(c4)OC)OC; CCC(c1cc(no1)c2ccc(cc2)OC(C)
    (C)C(=O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(c
    c(c4)OC)OC    		 2-[4-[5-[(1~{R})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid
    33911
    Q36    		 1 C16 H15 N3 O InChI=1S/C16H15N3O/c1-11-
    6-7-18-10-15(11)19-16(20)
    12(2)14-5-3-4-13(8-14)9-1
    7/h3-8,10,12H,1-2H3,(H,19
    ,20)/t12-/m1/s1;
    QZIZMNNUMXCPSV-GFCCVEGCSA-N    		 Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)C#N; C[
    CH](C(=O)Nc1cnccc1C)c2cccc(c2)C#N; Cc1cc
    ncc1NC(=O)C(C)c2cccc(c2)C#N; C[C@@H](C(=
    O)Nc1cnccc1C)c2cccc(c2)C#N; O=C(Nc1cnccc
    1C)C(C)c1cccc(C#N)c1    		 (2R)-2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)propanamide
    33912
    Q38    		 1 C7 H12 B9 N O2 S InChI=1S/C7H12B9NO2S/c17-
    20(18,19)5-3-1-2-4-7-6-8-
    10-9(7)13(7)11(6,7)12(6,8
    )14(8,10)15(9,10,13)16(11
    ,12,13)14/h1-5H2,(H2,17,1
    8,19);
    GTLHEFZDKOVWKR-UHFFFAOYSA-N    		 N[S](=O)(=O)CCCCC[C+]123[B-]45[B+]67[B-]
    89[C@]1%10[B]8%11%12[B]69%13[B]47%14[B]2
    5%15[B]3%10%11[B]%12%13%14%15; N[S](=O)(
    =O)CCCCC[C+]123[B-]45[B+]67[B-]89[C]1%10
    [B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%1
    0%11[B]%12%13%14%15; B123B45B167B289B31B
    823B966B744B622[C@]45C321CCCCCS(=O)(=O)N
    ; B123B45B167B289B31B823B966B744B622C45C
    321CCCCCS(=O)(=O)N    		 Carborane nido-pentyl-sulfonamide
    33913
    Q39
    ZINC000019819661    		 3 C17 H21 N3 O2 S2 InChI=1S/C17H21N3O2S2/c1-
    11-19-16(13-3-2-10-23-13)
    14(24-11)4-5-15(21)20-8-6
    -12(7-9-20)17(18)22/h2-3,
    10,12H,4-9H2,1H3,(H2,18,2
    2);
    HRZYWKOZIFTEHZ-UHFFFAOYSA-N    		 Cc1nc(c(s1)CCC(=O)N2CCC(CC2)C(=O)N)c3ccc
    s3; Cc1sc(CCC(=O)N2CCC(CC2)C(N)=O)c(n1)c
    3sccc3    		 1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide
    33914
    Q3A
    CHEMBL4635558    		 3 C23 H22 F N5 O3 S InChI=1S/C23H22FN5O3S/c1-
    13-4-5-15(14(2)28-13)18-1
    1-26-23(29-12-27-22(21(18
    )29)33(3,30)31)25-10-17-1
    6-8-9-32-20(16)7-6-19(17)
    24/h4-7,11-12H,8-10H2,1-3
    H3,(H,25,26);
    BXNZBHMPQIUISX-UHFFFAOYSA-N    		 Cc1ccc(c(n1)C)c2cnc(n3c2c(nc3)S(=O)(=O)C
    )NCc4c(ccc5c4CCO5)F; c2(c(c1CCOc1cc2)CNc
    3n5c(c(cn3)c4ccc(C)nc4C)c(S(=O)(C)=O)nc5
    )F; Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc
    34)n5cnc(c25)[S](C)(=O)=O    		 8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
    33915
    Q3B
    ZINC000230472326    		 1 C27 H26 N8 O3 S InChI=1S/C27H26N8O3S/c1-3
    7-19-9-7-17(8-10-19)32-27
    (36)33-18-5-2-4-16(12-18)
    21-23(35(15-31-21)13-20-6
    -3-11-38-20)26-34-22-24(2
    8)29-14-30-25(22)39-26/h2
    ,4-5,7-10,12,14-15,20H,3,
    6,11,13H2,1H3,(H2,28,29,3
    0)(H2,32,33,36)/t20-/m0/s
    1;
    ABVBWRLOEHXZBY-FQEVSTJZSA-N    		 COc1ccc(NC(=O)Nc2cccc(c2)c3ncn(C[CH]4CCC
    O4)c3c5sc6ncnc(N)c6n5)cc1; COc1ccc(NC(=O
    )Nc2cccc(c2)c3ncn(C[C@@H]4CCCO4)c3c5sc6n
    cnc(N)c6n5)cc1; COc1ccc(cc1)NC(=O)Nc2ccc
    c(c2)c3c(n(cn3)CC4CCCO4)c5nc6c(ncnc6s5)N
    ; COc1ccc(cc1)NC(=O)Nc2cccc(c2)c3c(n(cn3
    )C[C@@H]4CCCO4)c5nc6c(ncnc6s5)N    		 1-[3-[5-(7-aminothiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-tetrahydrofuran-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
    33916
    Q3C
    CHEMBL275098
    ZINC000000265642    		 3 C10 H7 N O2 InChI=1S/C10H7NO2/c12-10(
    13)8-5-7-3-1-2-4-9(7)11-6
    -8/h1-6H,(H,12,13);
    DJXNJVFEFSWHLY-UHFFFAOYSA-N    		 O=C(O)c1cc2ccccc2nc1; c1ccc2c(c1)cc(cn2)
    C(=O)O; OC(=O)c1cnc2ccccc2c1    		 quinoline-3-carboxylic acid
    33917
    Q3D
    CHEMBL4637520    		 2 C24 H22 F N5 O3 S InChI=1S/C24H22FN5O3S/c1-
    34(31,32)23-22-17(15-4-6-
    20(26-10-15)14-2-3-14)11-
    27-24(30(22)13-29-23)28-1
    2-18-16-8-9-33-21(16)7-5-
    19(18)25/h4-7,10-11,13-14
    H,2-3,8-9,12H2,1H3,(H,27,
    28);
    BMLWIABJRSYZDK-UHFFFAOYSA-N    		 CS(=O)(=O)c1c2c(cnc(n2cn1)NCc3c(ccc4c3CC
    O4)F)c5ccc(nc5)C6CC6; n2c(n1c(c(S(=O)(=O
    )C)nc1)c(c2)c3cnc(cc3)C4CC4)NCc6c(F)ccc5
    c6CCO5; C[S](=O)(=O)c1ncn2c(NCc3c(F)ccc4
    OCCc34)ncc(c5ccc(nc5)C6CC6)c12    		 8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine
    33918
    Q3E    		 1 C5 H8 B10 N O2 S InChI=1S/C5H8B10NO2S/c16-
    19(17,18)3-1-2-5-4-6(5)8(
    4)9(4)7(4,5)11(5)10(5,6)1
    2(6,8)14(8,9)13(7,9,11)15
    (10,11,12)14/h1-3H2,(H2,1
    6,17,18);
    NPBJGJSEUGLXDO-UHFFFAOYSA-N    		 N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]%
    11%12%13[B]58%14[B]%11%15%16[B]%12%17%18
    [B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B
    ]47%14%16; B1234B567B189B212B33%10B454B6
    56B787B911C232B4%105C7612CCCS(=O)(=O)N    		 Carborane propyl-sulfonamide
    33919
    Q3F
    ZINC000002552486    		 3 C4 H7 N3 InChI=1S/C4H7N3/c1-7-3-4(
    5)2-6-7/h2-3H,5H2,1H3;
    LBGSWBJURUFGLR-UHFFFAOYSA-N    		 Nc1cn(C)nc1; Cn1cc(cn1)N; Cn1cc(N)cn1 1-methyl-1H-pyrazol-4-amine
    33920
    Q3G    		 19 C40 H78 N O10 P InChI=1S/C40H78NO10P/c1-3
    -5-7-9-11-13-15-17-18-20-
    21-23-25-27-29-31-38(42)4
    8-33-36(34-49-52(46,47)50
    -35-37(41)40(44)45)51-39(
    43)32-30-28-26-24-22-19-1
    6-14-12-10-8-6-4-2/h36-37
    H,3-35,41H2,1-2H3,(H,44,4
    5)(H,46,47)/t36-,37+/m0/s
    1;
    WZFUPCSEUKNOBF-PQQNNWGCSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O
    )OC[C@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC;
    CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=
    O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC;
    C(CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)O
    CC(C(O)=O)N)OC(=O)CCCCCCCCCCCCCCC; CCCCC
    CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)
    O)N)OC(=O)CCCCCCCCCCCCCCC; CCCCCCCCCCCCC
    CCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@@H](N
    )C(O)=O)OC(=O)CCCCCCCCCCCCCCC    		 O-[(R)-[(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl]-D-serine
    33921
    Q3H    		 2 C8 H14 B9 N O2 S InChI=1S/C8H14B9NO2S/c18-
    21(19,20)6-4-2-1-3-5-8-7-
    9-11-10(8)14(8)12(7,8)13(
    7,9)15(9,11)16(10,11,14)1
    7(12,13,14)15/h1-6H2,(H2,
    18,19,20);
    ZJMKFWIYZXXSSP-UHFFFAOYSA-N    		 B123B45B167B289B31B823B966B744B622C45C32
    1CCCCCCS(=O)(=O)N; N[S](=O)(=O)CCCCCC[C+
    ]123[B-]45[B-]67[B+]89[C]1%10[B]8%11%12[
    B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%
    13%14%15; N[S](=O)(=O)CCCCCC[C+]123[B-]4
    5[B-]67[B+]89[C@@]1%10[B]8%11%12[B]69%13
    [B]47%14[B]25%15[B]3%10%11[B]%12%13%14%1
    5    		 Carborane nido-hexyl-sulfonamide
    33922
    Q3J    		 2 C16 H20 B F2 N3 O InChI=1S/C16H20BF2N3O/c1-
    5-21(6-2)13-8-7-12-9-15-1
    6(23)20(4)11(3)22(15)17(1
    8,19)14(12)10-13/h7-10H,5
    -6H2,1-4H3;
    OOEJBECJAKZKRT-UHFFFAOYSA-N    		 CCN(CC)c1ccc2C=C3C(=O)N(C)C(=[N+]3[B-](F
    )(F)c2c1)C; [B-]1(c2cc(ccc2C=C3[N+]1=C(N
    (C3=O)C)C)N(CC)CC)(F)F    		 12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one
    33923
    Q3K    		 2 C8 H14 B10 N O2 S InChI=1S/C8H14B10NO2S/c19
    -22(20,21)6-4-2-1-3-5-8-7
    -9(8)11(7)12(7)10(7,8)14(
    8)13(8,9)15(9,11)17(11,12
    )16(10,12,14)18(13,14,15)
    17/h1-6H2,(H2,19,20,21);
    BDVAUBUIUJMBTE-UHFFFAOYSA-N    		 N[S](=O)(=O)CCCCCC[C]1234[B]567[B]89%10[
    B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17
    %18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%1
    8[B]47%14%16; B1234B567B189B212B33%10B45
    4B656B787B911C232B4%105C7612CCCCCCS(=O)(
    =O)N    		 Carborane closo-hexyl-sulfonamide
    33924
    Q3L    		 4 C17 H31 N4 O7 S InChI=1S/C17H30N4O7S/c1-7
    (22)10(18)14-12(24)11(23)
    13(25)16(28-14)29-17-19-6
    -8(20-17)5-9(15(26)27)21(
    2,3)4/h6-7,9-14,16,22-25H
    ,5,18H2,1-4H3,(H-,19,20,2
    6,27)/p+1/t7-,9+,10-,11+,
    12-,13-,14-,16+/m1/s1;
    MZDFOQLXMBUKGA-HNXDCMGUSA-O    		 C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H](
    [C@@H](O1)Sc2[nH]c(cn2)C[C@@H](C(=O)O)[N
    +](C)(C)C)O)O)O)N)O; CC(C(C1C(C(C(C(O1)S
    c2[nH]c(cn2)CC(C(=O)O)[N+](C)(C)C)O)O)O)
    N)O; C[C@@H](O)[C@@H](N)[C@H]1O[C@@H](Sc
    2[nH]c(C[C@@H](C(O)=O)[N+](C)(C)C)cn2)[C
    @H](O)[C@@H](O)[C@H]1O; C[CH](O)[CH](N)[
    CH]1O[CH](Sc2[nH]c(C[CH](C(O)=O)[N+](C)(
    C)C)cn2)[CH](O)[CH](O)[CH]1O    		 (2~{S})-3-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-1~{H}-imidazol-5-yl]-2-(trimethyl-$l^{4}-azanyl)propanoic acid
    33925
    Q3M    		 1 C10 H19 N O4 S InChI=1S/C10H19NO4S/c1-5(
    13)11-8-7(16-2)3-6(4-12)9
    (14)10(8)15/h6-10,12,14-1
    5H,3-4H2,1-2H3,(H,11,13)/
    t6-,7+,8+,9+,10-/m1/s1;
    ZYKRTEHWXBHGOU-SQQIUAQRSA-N    		 CSC1CC(CO)C(O)C(O)C1NC(C)=O; CC(=O)N[C@H
    ]1[C@H](C[C@@H]([C@@H]([C@@H]1O)O)CO)SC;
    CC(=O)NC1C(CC(C(C1O)O)CO)SC; CS[CH]1C[C
    H](CO)[CH](O)[CH](O)[CH]1NC(C)=O; CS[C@H
    ]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=
    O    		 Methyl 2-(acetylamino)-2-deoxy-1-thio-alpha-D-galactopyranose;
    N-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4-(hydroxymethyl)-6-(methylsulfanyl)cyclohexyl]acetamide
    33926
    Q3N    		 2 C7 H12 B10 N O2 S InChI=1S/C7H12B10NO2S/c18
    -21(19,20)5-3-1-2-4-7-6-8
    (7)10(6)11(6)9(6,7)13(7)1
    2(7,8)14(8,10)16(10,11)15
    (9,11,13)17(12,13,14)16/h
    1-5H2,(H2,18,19,20);
    UPSPEVYNSROCDN-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787B911C
    232B4%105C7612CCCCCS(=O)(=O)N; N[S](=O)(
    =O)CCCCC[C]1234[B]567[B]89%10[B]%11%12%1
    3[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13
    %19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%
    16    		 Carborane closo-pentyl-sulfonamide
    33927
    Q3O
    CHEMBL5282387    		 1 C6 H5 N O4 InChI=1S/C6H5NO4/c8-3-1-2
    -7-4(5(3)9)6(10)11/h1-2,9
    H,(H,7,8)(H,10,11);
    NLNJLZRQHDZFBV-UHFFFAOYSA-N    		 OC1=C(NC=CC1=O)C(=O)O; OC(=O)C1=C(O)C(=O
    )C=CN1; C1=CNC(=C(C1=O)O)C(=O)O    		 3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
    33928
    Q3P    		 0 C8 H17 N3 O3 InChI=1S/C8H17N3O3/c9-5-7
    (12)11-4-2-1-3-6(10)8(13)
    14/h6H,1-5,9-10H2,(H,11,1
    2)(H,13,14)/t6-/m0/s1;
    YOYBPHLYMUAKGZ-LURJTMIESA-N    		 C(CCNC(=O)CN)C[C@@H](C(=O)O)N; NCC(=O)NC
    CCC[CH](N)C(O)=O; C(CCNC(=O)CN)CC(C(=O)O
    )N; NCC(=O)NCCCC[C@H](N)C(O)=O; C(CN)(NC
    CCCC(N)C(O)=O)=O    		 N~6~-glycyl-L-lysine
    33929
    Q3Q    		 2 C6 H10 B10 N O2 S InChI=1S/C6H10B10NO2S/c17
    -20(18,19)4-2-1-3-6-5-7(6
    )9(5)10(5)8(5,6)12(6)11(6
    ,7)13(7,9)15(9,10)14(8,10
    ,12)16(11,12,13)15/h1-4H2
    ,(H2,17,18,19);
    IVOGNIVEOIPVME-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787B911C
    232B4%105C7612CCCCS(=O)(=O)N; N[S](=O)(=
    O)CCCC[C]1234[B]567[B]89%10[B]%11%12%13[
    B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%1
    9[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16    		 Carborane closo-butyl-sulfonamide
    33930
    Q3R
    CHEMBL5185035    		 2 C51 H58 F3 N9 O7 S InChI=1S/C51H58F3N9O7S/c1
    -30-44(71-29-58-30)33-10-
    8-31(9-11-33)26-57-48(69)
    41-24-36(64)28-63(41)49(7
    0)45(50(2,3)4)60-42(65)7-
    6-18-55-46(67)34-14-12-32
    (13-15-34)35-16-17-40(62-
    21-19-61(5)20-22-62)39(23
    -35)59-47(68)37-27-56-43(
    66)25-38(37)51(52,53)54/h
    8-17,23,25,27,29,36,41,45
    ,64H,6-7,18-22,24,26,28H2
    ,1-5H3,(H,55,67)(H,56,66)
    (H,57,69)(H,59,68)(H,60,6
    5)/t36-,41+,45-/m1/s1;
    KFCLTULBYCCZBG-LTJJNQLXSA-N    		 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F
    )(F)F)c4ccc(cc4)C(=O)NCCCC(=O)N[C@H](C(=
    O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7s
    cnc7C)C(C)(C)C; CN1CCN(CC1)c2ccc(cc2NC(=
    O)c3cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCC
    CC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NC
    c6ccc(cc6)c7scnc7C)C(C)(C)C; Cc1c(scn1)c
    2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C
    @H](C(C)(C)C)NC(=O)CCCNC(=O)c4ccc(cc4)c5
    ccc(c(c5)NC(=O)c6cnc(cc6C(F)(F)F)O)N7CCN
    (CC7)C)O; Cc1c(scn1)c2ccc(cc2)CNC(=O)C3C
    C(CN3C(=O)C(C(C)(C)C)NC(=O)CCCNC(=O)c4cc
    c(cc4)c5ccc(c(c5)NC(=O)c6cnc(cc6C(F)(F)F
    )O)N7CCN(CC7)C)O    		 ~{N}-[5-[4-[[4-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butyl]carbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanyl-4-(trifluoromethyl)pyridine-3-carboxamide
    33931
    Q3S
    ZINC000095483611    		 0 C4 H10 N2 O2 InChI=1S/C4H10N2O2/c1-2(5
    )3(6)4(7)8/h2-3H,5-6H2,1H
    3,(H,7,8)/t2-,3+/m0/s1;
    SXGMVGOVILIERA-STHAYSLISA-N    		 CC(C(C(=O)O)N)N; C[C@H](N)[C@@H](N)C(O)=
    O; C[CH](N)[CH](N)C(O)=O; NC(C(O)=O)C(C)
    N; C[C@@H]([C@H](C(=O)O)N)N    		 (2R,3S)-2,3-diaminobutanoic acid
    33932
    Q3T    		 1 C3 H4 B10 N O2 S InChI=1S/C3H4B10NO2S/c14-
    17(15,16)1-3-2-4(3)6(2)7(
    2)5(2,3)9(3)8(3,4)10(4,6)
    12(6,7)11(5,7,9)13(8,9,10
    )12/h1H2,(H2,14,15,16);
    OERSCPIETLGSDG-UHFFFAOYSA-N    		 N[S](=O)(=O)C[C]1234[B]567[B]89%10[B]%11
    %12%13[B]58%14[B]%11%15%16[B]%12%17%18[B
    ]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]4
    7%14%16; B1234B567B189B212B33%10B454B656
    B787B911C232B4%105C7612CS(=O)(=O)N    		 Carborane methyl-sulfonamide
    33933
    Q3U    		 1 C12 H11 Cl N4 O InChI=1S/C12H11ClN4O/c13-
    8-2-1-3-10(4-8)16-12(18)1
    7-11-5-9(14)6-15-7-11/h1-
    7H,14H2,(H2,16,17,18);
    NNDMILIBNSMJII-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)NC(=O)Nc2cc(cnc2)N; Nc1cnc
    c(NC(=O)Nc2cccc(Cl)c2)c1; O=C(Nc1cc(N)cn
    c1)Nc1cccc(Cl)c1    		 N-(5-aminopyridin-3-yl)-N'-(3-chlorophenyl)urea
    33934
    Q3V
    ZINC000004521935    		 2 C15 H21 N5 O5 InChI=1S/C15H21N5O5/c1-8(
    4-21)2-3-16-13-10-14(18-6
    -17-13)20(7-19-10)15-12(2
    4)11(23)9(5-22)25-15/h2,6
    -7,9,11-12,15,21-24H,3-5H
    2,1H3,(H,16,17,18)/b8-2+/
    t9-,11-,12-,15-/m1/s1;
    GOSWTRUMMSCNCW-HNNGNKQASA-N    		 CC(/CO)=C\CNc1ncnc2n(cnc12)[C@@H]3O[C@H]
    (CO)[C@@H](O)[C@H]3O; CC(CO)=CCNc1ncnc2n
    (cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O; C/C(
    CO)=C\CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O; CC
    (=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O)
    CO; C/C(=C\CNc1c2c(ncn1)n(cn2)[C@H]3[C@@
    H]([C@@H]([C@H](O3)CO)O)O)/CO    		 N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]adenosine
    33935
    Q3W    		 2 C6 H10 B9 N O2 S InChI=1S/C6H10B9NO2S/c16-
    19(17,18)4-2-1-3-6-5-7-9-
    8(6)12(6)10(5,6)11(5,7)13
    (7,9)14(8,9,12)15(10,11,1
    2)13/h1-4H2,(H2,16,17,18);
    GIOOYPGZXWIHKJ-UHFFFAOYSA-N    		 B123B45B167B289B31B823B966B744B622C45C32
    1CCCCS(=O)(=O)N; N[S](=O)(=O)CCCC[C+]123
    [B-]45[B-]67[B+]89[C]1%10[B]8%11%12[B]69
    %13[B]47%14[B]25%15[B]3%10%11[B]%12%13%1
    4%15; N[S](=O)(=O)CCCC[C+]123[B-]45[B-]6
    7[B+]89[C@@]1%10[B]8%11%12[B]69%13[B]47%
    14[B]25%15[B]3%10%11[B]%12%13%14%15    		 Carborane nido-butyl-sulfonamide
    33936
    Q3X    		 4 C58 H72 F3 N9 O11 S InChI=1S/C58H72F3N9O11S/c
    1-37-51(82-36-65-37)40-8-
    6-38(7-9-40)33-64-55(76)4
    8-31-43(71)35-70(48)56(77
    )52(57(2,3)4)67-49(72)16-
    22-78-24-26-80-28-29-81-2
    7-25-79-23-17-62-53(74)41
    -12-10-39(11-13-41)42-14-
    15-47(69-20-18-68(5)19-21
    -69)46(30-42)66-54(75)44-
    34-63-50(73)32-45(44)58(5
    9,60)61/h6-15,30,32,34,36
    ,43,48,52,71H,16-29,31,33
    ,35H2,1-5H3,(H,62,74)(H,6
    3,73)(H,64,76)(H,66,75)(H
    ,67,72)/t43-,48+,52-/m1/s
    1;
    MZOFELXFRDGDBN-GYPJNVOQSA-N    		 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F
    )(F)F)c4ccc(cc4)C(=O)NCCOCCOCCOCCOCCC(=O
    )N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6
    ccc(cc6)c7scnc7C)C(C)(C)C; Cc1c(scn1)c2c
    cc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC
    (=O)CCOCCOCCOCCOCCNC(=O)c4ccc(cc4)c5ccc(
    c(c5)NC(=O)c6cnc(cc6C(F)(F)F)O)N7CCN(CC7
    )C)O; Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3
    C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOC
    COCCOCCOCCNC(=O)c4ccc(cc4)c5ccc(c(c5)NC(
    =O)c6cnc(cc6C(F)(F)F)O)N7CCN(CC7)C)O; CN
    1CCN(CC1)c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(
    F)F)c4ccc(cc4)C(=O)NCCOCCOCCOCCOCCC(=O)N
    [CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(c
    c6)c7scnc7C)C(C)(C)C    		 ~{N}-[5-[4-[2-[2-[2-[2-[3-[[3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanylidene-4-(trifluoromethyl)-3~{H}-pyridine-3-carboxamide
    33937
    Q3Y
    CHEMBL4439154    		 1 C23 H21 Cl F N3 O4 InChI=1S/C23H21ClFN3O4/c2
    4-15-4-1-3-13(12-7-8-12)1
    9(15)22(30)28-17-6-2-5-16
    (25)20(17)21(26-28)27-10-
    9-14(23(31)32)18(29)11-27
    /h1-6,12,14,18,29H,7-11H2
    ,(H,31,32)/t14-,18-/m1/s1;
    IBIKHMZPHNKTHM-RDTXWAMCSA-N    		 O[C@@H]1CN(CC[C@H]1C(O)=O)c2nn(C(=O)c3c(
    Cl)cccc3C4CC4)c5cccc(F)c25; c1cc(c(c(c1)
    Cl)C(=O)n2c3cccc(c3c(n2)N4CC[C@H]([C@@H]
    (C4)O)C(=O)O)F)C5CC5; O[CH]1CN(CC[CH]1C(
    O)=O)c2nn(C(=O)c3c(Cl)cccc3C4CC4)c5cccc(
    F)c25; n1(nc(c2c(F)cccc12)N3CC(C(C(=O)O)
    CC3)O)C(c4c(cccc4C5CC5)Cl)=O; c1cc(c(c(c
    1)Cl)C(=O)n2c3cccc(c3c(n2)N4CCC(C(C4)O)C
    (=O)O)F)C5CC5    		 (3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzene-1-carbonyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
    33938
    Q3Z    		 0 C20 H17 N5 O4 Pt InChI=1S/C20H11N3O4.2H3N.
    Pt/c24-17-11-1-3-13-16-14
    (4-2-12(15(11)16)18(25)22
    -17)20(27)23(19(13)26)9-1
    0-5-7-21-8-6-10;;;/h1-8H,
    9H2,(H,22,24,25);2*1H3;;
    KUFSUTVUWNDAOZ-UHFFFAOYSA-N    		 c1cc2c3c(ccc4c3c1C(=O)NC4=O)C(=O)N(C2=O)
    CC5=CC=[N](C=C5)[Pt]([NH3])[NH3]; N.N.[P
    t].O=C1NC(=O)c2ccc3C(=O)N(Cc4ccncc4)C(=O
    )c5ccc1c2c35    		 Pt(NH3)2(2-(pyridin-4-ylmethyl)benzo-[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone)
    33939
    Q40
    ZINC000000757318    		 1 C14 H20 N2 O InChI=1S/C14H20N2O/c15-14
    (17)13-7-10-16(11-8-13)9-
    6-12-4-2-1-3-5-12/h1-5,13
    H,6-11H2,(H2,15,17);
    UCBQQQVQLFPZOE-UHFFFAOYSA-N    		 NC(=O)C1CCN(CCc2ccccc2)CC1; NC(=O)C1CCN(
    CC1)CCc2ccccc2; c1ccc(cc1)CCN2CCC(CC2)C(
    =O)N    		 1-(2-phenylethyl)piperidine-4-carboxamide
    33940
    Q41    		 2 C30 H32 F N4 O3 InChI=1S/C30H31FN4O3/c1-1
    9-11-22(31)5-6-25(19)27-1
    4-21(18-35-10-9-33(2)30(3
    5)32)15-28-26(27)7-8-34(2
    9(28)36)17-20-12-23(37-3)
    16-24(13-20)38-4/h5-6,9-1
    6,32H,7-8,17-18H2,1-4H3/p
    +1;
    PKONCIPMLLIAIL-UHFFFAOYSA-O    		 COc1cc(CN2CCc3c(cc(C[n+]4ccn(C)c4N)cc3c5
    ccc(F)cc5C)C2=O)cc(OC)c1; Cn1cc[n+](Cc2c
    c(c3CCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2cc
    c(F)cc2C)c1N; Cc1cc(ccc1c2cc(cc3c2CCN(C3
    =O)Cc4cc(cc(c4)OC)OC)C[n+]5ccn(c5N)C)F    		 2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium
    33941
    Q42
    ZINC000002555638    		 0 C9 H15 N O2 InChI=1S/C9H15NO2/c11-9(1
    2)8-5-6-3-1-2-4-7(6)10-8/
    h6-8,10H,1-5H2,(H,11,12)/
    t6-,7+,8+/m1/s1;
    CQYBNXGHMBNGCG-CSMHCCOUSA-N    		 OC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1; OC(=O
    )[CH]1C[CH]2CCCC[CH]2N1; C1CC[C@H]2[C@H]
    (C1)C[C@H](N2)C(=O)O; C1CCC2C(C1)CC(N2)C
    (=O)O    		 (2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
    33942
    Q43
    CHEMBL5201006    		 2 C56 H60 F3 N9 O7 S InChI=1S/C56H60F3N9O7S/c1
    -33-49(76-32-63-33)38-12-
    10-36(11-13-38)29-62-53(7
    4)46-26-41(69)31-68(46)54
    (75)50(55(2,3)4)65-48(71)
    24-34-6-8-35(9-7-34)28-61
    -51(72)39-16-14-37(15-17-
    39)40-18-19-45(67-22-20-6
    6(5)21-23-67)44(25-40)64-
    52(73)42-30-60-47(70)27-4
    3(42)56(57,58)59/h6-19,25
    ,27,30,32,41,46,50,69H,20
    -24,26,28-29,31H2,1-5H3,(
    H,60,70)(H,61,72)(H,62,74
    )(H,64,73)(H,65,71)/t41-,
    46+,50-/m1/s1;
    PJYZWCPLYVFKHH-PNWJTEEHSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]
    (CN3C(=O)[C@H](C(C)(C)C)NC(=O)Cc4ccc(cc4
    )CNC(=O)c5ccc(cc5)c6ccc(c(c6)NC(=O)c7cnc
    (cc7C(F)(F)F)O)N8CCN(CC8)C)O; CN1CCN(CC1
    )c2ccc(cc2NC(=O)c3cnc(O)cc3C(F)(F)F)c4cc
    c(cc4)C(=O)NCc5ccc(CC(=O)N[CH](C(=O)N6C[
    CH](O)C[CH]6C(=O)NCc7ccc(cc7)c8scnc8C)C(
    C)(C)C)cc5; CN1CCN(CC1)c2ccc(cc2NC(=O)c3
    cnc(O)cc3C(F)(F)F)c4ccc(cc4)C(=O)NCc5ccc
    (CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=
    O)NCc7ccc(cc7)c8scnc8C)C(C)(C)C)cc5; Cc1
    c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C
    (C)(C)C)NC(=O)Cc4ccc(cc4)CNC(=O)c5ccc(cc
    5)c6ccc(c(c6)NC(=O)c7cnc(cc7C(F)(F)F)O)N
    8CCN(CC8)C)O    		 ~{N}-[5-[4-[[4-[2-[[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethyl]phenyl]methylcarbamoyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxidanyl-4-(trifluoromethyl)pyridine-3-carboxamide
    33943
    Q44
    CHEMBL1224659
    ZINC000000058129    		 0 C7 H7 N5 O2 InChI=1S/C7H7N5O2/c1-3(13
    )10-7-11-5-4(6(14)12-7)8-
    2-9-5/h2H,1H3,(H3,8,9,10,
    11,12,13,14);
    MXSMRDDXWJSGMC-UHFFFAOYSA-N    		 CC(=O)NC1=NC(=O)c2nc[nH]c2N1; C1(N=C(NC(
    C)=O)Nc2c1ncn2)=O; CC(=O)NC1=NC(=O)c2c([
    nH]cn2)N1    		 N-(6-oxo-6,9-dihydro-3H-purin-2-yl)acetamide
    33944
    Q45    		 1 C15 H24 N4 O3 S InChI=1S/C15H24N4O3S/c1-2
    3(21,22)17-9-7-14-6-2-3-1
    0-19(14)12-15(20)18-13-5-
    4-8-16-11-13/h4-5,8,11,14
    ,17H,2-3,6-7,9-10,12H2,1H
    3,(H,18,20)/t14-/m0/s1;
    PYUPQBFSNMZSNT-AWEZNQCLSA-N    		 C[S](=O)(=O)NCC[CH]1CCCCN1CC(=O)Nc2cccnc
    2; O=C(CN1CCCCC1CCNS(C)(=O)=O)Nc1cccnc1;
    CS(=O)(=O)NCCC1CCCCN1CC(=O)Nc2cccnc2; C
    [S](=O)(=O)NCC[C@@H]1CCCCN1CC(=O)Nc2cccn
    c2; CS(=O)(=O)NCC[C@@H]1CCCCN1CC(=O)Nc2c
    ccnc2    		 2-[(2S)-2-{2-[(methanesulfonyl)amino]ethyl}piperidin-1-yl]-N-(pyridin-3-yl)acetamide
    33945
    Q46    		 4 Fe4 H S5 InChI=1S/4Fe.H2S.4S/h;;;;
    1H2;;;;/q;;;+1;;4*+1/p-1;
    IBBAXWHZAAYJDG-UHFFFAOYSA-M    		 S[Fe]12[S+]3[Fe]4[S+]1[Fe]5[S+]4[Fe]3[S+
    ]25; S[Fe]12[S+]3[Fe]4[S+]5[Fe]3[S+]1[Fe
    ]5[S+]24    		 Fe4 H S5
    33946
    Q47
    CHEMBL4565125    		 1 C18 H17 Br N2 O4 InChI=1S/C18H17BrN2O4/c19
    -13-7-11(3-6-16(13)23)9-1
    5-18(25)20-14(17(24)21-15
    )8-10-1-4-12(22)5-2-10/h1
    -7,14-15,22-23H,8-9H2,(H,
    20,25)(H,21,24)/t14-,15-/
    m0/s1;
    UHZMUUVMCUUKRQ-GJZGRUSLSA-N    		 c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)
    Br)O)O; c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O
    )N2)Cc3ccc(c(c3)Br)O)O; Oc1ccc(C[CH]2NC(
    =O)[CH](Cc3ccc(O)c(Br)c3)NC2=O)cc1; Oc1c
    cc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Br)c3)
    NC2=O)cc1    		 3-bromo dicyclotyrosine
    33947
    Q49    		 4 C11 H12 F N O2 InChI=1S/C11H12FNO2/c1-13
    -6-5-10(11(13)14)15-9-4-2
    -3-8(12)7-9/h2-4,7,10H,5-
    6H2,1H3;
    JWLJWMCLUCDWSD-UHFFFAOYSA-N    		 CN1CCC(Oc2cc(F)ccc2)C1=O; CN1CCC(C1=O)Oc
    2cccc(c2)F; CN1CC[C@@H](C1=O)Oc2cccc(c2)
    F; CN1CC[CH](Oc2cccc(F)c2)C1=O; CN1CC[C@
    H](Oc2cccc(F)c2)C1=O    		 (3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
    33948
    Q4A
    CHEMBL569864
    ZINC000036382102    		 2 C28 H38 N6 O2 InChI=1S/C28H38N6O2/c1-32
    -12-7-13-34(17-16-32)28-3
    0-24-19-26(36-3)25(35-2)1
    8-23(24)27(31-28)29-22-10
    -14-33(15-11-22)20-21-8-5
    -4-6-9-21/h4-6,8-9,18-19,
    22H,7,10-17,20H2,1-3H3,(H
    ,29,30,31);
    OSXFATOLZGZLSK-UHFFFAOYSA-N    		 COc1cc2nc(nc(NC3CCN(CC3)Cc4ccccc4)c2cc1O
    C)N5CCCN(C)CC5; C[N@@]1CCCN(CC1)c2nc3cc(
    c(cc3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC; O(
    c5cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)N4CCCN
    (C)CC4)cc5OC)C; CN1CCCN(CC1)c2nc3cc(c(cc
    3c(n2)NC4CCN(CC4)Cc5ccccc5)OC)OC    		 N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
    33949
    Q4B    		 2 C7 H12 B9 N O2 S InChI=1S/C7H12B9NO2S/c17-
    20(18,19)5-3-1-2-4-7-6-8-
    10-9(7)13(7)11(6,7)12(6,8
    )14(8,10)15(9,10,13)16(11
    ,12,13)14/h1-5H2,(H2,17,1
    8,19);
    GTLHEFZDKOVWKR-UHFFFAOYSA-N    		 N[S](=O)(=O)CCCCC[C+]123[B-]45[B-]67[B+]
    89[C@@]1%10[B]8%11%12[B]69%13[B]47%14[B]
    25%15[B]3%10%11[B]%12%13%14%15; N[S](=O)
    (=O)CCCCC[C+]123[B-]45[B-]67[B+]89[C]1%1
    0[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%
    10%11[B]%12%13%14%15; B123B45B167B289B31
    B823B966B744B622C45C321CCCCCS(=O)(=O)N;
    B123B45B167B289B31B823B966B744B622[C@@]4
    5C321CCCCCS(=O)(=O)N    		 Carborane nido-pentyl-sulfonamide
    33950
    Q4C
    CHEMBL5271038    		 2 C25 H22 Cl F3 N4 O3 InChI=1S/C25H22ClF3N4O3/c
    1-14-8-16(33-4-6-36-7-5-3
    3)13-30-23(14)32-25(35)17
    -10-18(21(28)11-19(17)26)
    24(34)31-12-15-2-3-20(27)
    22(29)9-15/h2-3,8-11,13H,
    4-7,12H2,1H3,(H,31,34)(H,
    30,32,35);
    GBAXCPGBQNNUHB-UHFFFAOYSA-N    		 Cc1cc(cnc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3
    ccc(c(c3)F)F)N4CCOCC4; Cc1cc(cnc1NC(=O)c
    2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)c(F)c3)N4CC
    OCC4    		 ~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide
    33951
    Q4D
    CHEMBL4446369    		 1 C40 H52 Cl F2 N5 O7 S InChI=1S/C40H52ClF2N5O7S/
    c1-45(2)56(52,53)44-37(50
    )40(51)21-36(49)46(3)16-5
    -4-8-34(54-18-17-47-24-39
    (42,43)25-47)31-12-9-28(3
    1)22-48-23-38(26-55-35-14
    -10-29(40)20-33(35)48)15-
    6-7-27-19-30(41)11-13-32(
    27)38/h4,8,10-11,13-14,19
    -20,28,31,34,51H,5-7,9,12
    ,15-18,21-26H2,1-3H3,(H,4
    4,50)/b8-4+/t28-,31+,34-,
    38-,40+/m0/s1;
    OCZBGAPIVMKKDK-HBUYLHAMSA-N    		 CN1CCC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)
    COc6c3cc(cc6)C(CC1=O)(C(=O)NS(=O)(=O)N(C
    )C)O)OCCN7CC(C7)(F)F; CN(C)[S](=O)(=O)NC
    (=O)[C@@]1(O)CC(=O)N(C)CC/C=C/[C@H](OCCN
    2CC(F)(F)C2)[C@@H]3CC[C@H]3CN4C[C@@]5(CC
    Cc6cc(Cl)ccc56)COc7ccc1cc47; CN1CC/C=C/[
    C@@H]([C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5c4c
    cc(c5)Cl)COc6c3cc(cc6)[C@](CC1=O)(C(=O)N
    S(=O)(=O)N(C)C)O)OCCN7CC(C7)(F)F; CN(C)[
    S](=O)(=O)NC(=O)[C]1(O)CC(=O)N(C)CCC=C[C
    H](OCCN2CC(F)(F)C2)[CH]3CC[CH]3CN4C[C]5(
    CCCc6cc(Cl)ccc56)COc7ccc1cc47; C2CCc1c(c
    cc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CCC
    =CC(C6C(C5)CC6)OCCN7CC(C7)(F)F)C)=O)(C(N
    S(=O)(N(C)C)=O)=O)O    		 (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide
    33952
    Q4E
    CHEMBL4787128    		 1 C16 H16 Cl N3 O S InChI=1S/C16H16ClN3OS/c1-
    16(2,3)15-19-11(8-22-15)7
    -20-9-18-13-5-4-10(17)6-1
    2(13)14(20)21/h4-6,8-9H,7
    H2,1-3H3;
    FGNPKMRRBOIDGA-UHFFFAOYSA-N    		 CC(C)(C)c1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl;
    CC(C)(C)c1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1    		 3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one
    33953
    Q4F    		 1 C14 H17 Cl N2 O InChI=1S/C14H17ClN2O/c1-1
    0(18)17-9-13-6-14(17)8-16
    (13)7-11-3-2-4-12(15)5-11
    /h2-5,13-14H,6-9H2,1H3/t1
    3-,14-/m0/s1;
    YIAJPHRNXAQOJC-KBPBESRZSA-N    		 CC(=O)N1C[C@@H]2C[C@H]1CN2Cc3cccc(c3)Cl;
    CC(=O)N1C[C@@H]2C[C@H]1CN2Cc3cccc(Cl)c3
    ; CC(=O)N1CC2CC1CN2Cc3cccc(c3)Cl; CC(=O)
    N1C[CH]2C[CH]1CN2Cc3cccc(Cl)c3; CC(=O)N1
    CC2CC1CN2Cc1cccc(Cl)c1    		 1-{(1S,4S)-5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl}ethan-1-one
    33954
    Q4G
    CHEMBL4167110
    ZINC000002574074    		 4 C13 H9 F O2 InChI=1S/C13H9FO2/c14-12-
    6-2-4-10(8-12)9-3-1-5-11(
    7-9)13(15)16/h1-8H,(H,15,
    16);
    MZZYPWIFSCZUHN-UHFFFAOYSA-N    		 OC(=O)c1cccc(c1)c2cccc(F)c2; c1cc(cc(c1)
    C(=O)O)c2cccc(c2)F    		 3-(3-fluorophenyl)benzoic acid
    33955
    Q4H
    ZINC000000165356    		 1 C5 H4 N4 InChI=1S/C5H4N4/c6-1-4-2-
    8-3-9-5(4)7/h2-3H,(H2,7,8
    ,9);
    JAIYUIOGVNRXEW-UHFFFAOYSA-N    		 c1c(c(ncn1)N)C#N; Nc1ncncc1C#N 4-azanylpyrimidine-5-carbonitrile
    33956
    Q4I    		 4 C68 H64 N12 O16 S InChI=1S/C68H64N12O16S/c1
    -37(2)35-95-56-32-52(75-6
    2-44(56)16-9-20-49(62)80-
    68(90)71-26-3-4-27-93-40-
    12-5-11-38(29-40)34-72-63
    (84)39-21-23-41(24-22-39)
    97(70,91)92)66(87)77-46-1
    7-6-13-42-54(81)30-50(73-
    59(42)46)64(85)78-47-18-7
    -14-43-55(94-28-10-25-69)
    31-51(74-60(43)47)65(86)7
    9-48-19-8-15-45-57(96-36-
    58(82)83)33-53(67(88)89)7
    6-61(45)48/h5-9,11-24,29-
    33,37H,3-4,10,25-28,34-36
    ,69H2,1-2H3,(H,72,84)(H,7
    3,81)(H,77,87)(H,78,85)(H
    ,79,86)(H,82,83)(H,88,89)
    (H2,70,91,92)(H2,71,80,90
    );
    QYOLDZJQZAEMKE-UHFFFAOYSA-N    		 CC(C)COc1cc(nc2c(NC(=O)NCCCCOc3cccc(CNC(
    =O)c4ccc(cc4)[S](N)(=O)=O)c3)cccc12)C(=O
    )Nc5cccc6c(O)cc(nc56)C(=O)Nc7cccc8c(OCCC
    N)cc(nc78)C(=O)Nc9cccc%10c(OCC(O)=O)cc(n
    c9%10)C(O)=O; CC(C)COc1cc(nc2c1cccc2NC(=
    O)NCCCCOc3cccc(c3)CNC(=O)c4ccc(cc4)S(=O)
    (=O)N)C(=O)Nc5cccc6c5nc(cc6O)C(=O)Nc7ccc
    c8c7nc(cc8OCCCN)C(=O)Nc9cccc1c9nc(cc1OCC
    (=O)O)C(=O)O; O=S(=O)(N)c1ccc(cc1)C(=O)N
    Cc%10cc(OCCCCNC(=O)Nc3cccc2c(OCC(C)C)cc(
    nc23)C(=O)Nc5cccc4c(O)cc(nc45)C(=O)Nc7cc
    cc6c(OCCCN)cc(nc67)C(=O)Nc8cccc9c(OCC(=O
    )O)cc(nc89)C(=O)O)ccc%10    		 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid
    33957
    Q4J    		 4 C27 H32 F N9 O2 InChI=1S/C27H32FN9O2/c1-1
    6-11-22(33-23-12-17(2)35-
    36-23)34-25(31-16)19-7-9-
    27(39-4,10-8-19)26(38)32-
    18(3)20-5-6-24(29-13-20)3
    7-15-21(28)14-30-37/h5-6,
    11-15,18-19H,7-10H2,1-4H3
    ,(H,32,38)(H2,31,33,34,35
    ,36)/t18-,19-,27-/m0/s1;
    GBLBJPZSROAGMF-BATDWUPUSA-N    		 Cc1cc(n[nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O
    )NC(C)c4ccc(nc4)n5cc(cn5)F)OC)C; Cc1cc(n
    [nH]1)Nc2cc(nc(n2)C3CCC(CC3)(C(=O)N[C@@H
    ](C)c4ccc(nc4)n5cc(cn5)F)OC)C; CO[C]1(CC
    [CH](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2)C(=
    O)N[CH](C)c4ccc(nc4)n5cc(F)cn5; CO[C@]1(
    CC[C@@H](CC1)c2nc(C)cc(Nc3cc(C)[nH]n3)n2
    )C(=O)N[C@@H](C)c4ccc(nc4)n5cc(F)cn5; c1
    c(nnc1Nc2cc(C)nc(n2)C3CCC(CC3)(OC)C(=O)N
    C(C)c4ccc(nc4)n5cc(cn5)F)C    		 Pralsetinib;
    BLU-667;
    trans-N-{(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl}-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide
    33958
    Q4K    		 6 C10 H11 Br F N O3 InChI=1S/C10H11BrFNO3/c1-
    2-16-10(15)8(12)9(14)7-4-
    3-6(11)5-13-7/h3-5,8-9,14
    H,2H2,1H3/t8-,9+/m0/s1;
    JAJULJUIZXJSOC-DTWKUNHWSA-N    		 CCOC(=O)[C@H]([C@@H](c1ccc(cn1)Br)O)F; C
    COC(=O)C(C(c1ccc(cn1)Br)O)F; CCOC(=O)[CH
    ](F)[CH](O)c1ccc(Br)cn1; CCOC(=O)[C@@H](
    F)[C@H](O)c1ccc(Br)cn1    		 ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate
    33959
    Q4L
    ZINC000001466524    		 6 C12 H15 F N2 O2 InChI=1S/C12H15FN2O2/c1-1
    7-12(16)15-8-6-14(7-9-15)
    11-4-2-10(13)3-5-11/h2-5H
    ,6-9H2,1H3;
    KWVIJGFYBHCKOB-UHFFFAOYSA-N    		 COC(=O)N1CCN(CC1)c1ccc(F)cc1; COC(=O)N1C
    CN(CC1)c2ccc(cc2)F; COC(=O)N1CCN(CC1)c2c
    cc(F)cc2    		 methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
    33960
    Q4M
    ZINC000043201728    		 2 C21 H18 Cl N3 O2 InChI=1S/C21H18ClN3O2/c1-
    27-14-2-3-16-12(8-14)9-18
    (24-16)21(26)25-11-13(10-
    22)20-15-6-7-23-17(15)4-5
    -19(20)25/h2-9,13,23-24H,
    10-11H2,1H3/t13-/m1/s1;
    ZHFAARVXMYJTEZ-CYBMUJFWSA-N    		 COc1ccc2[nH]c(cc2c1)C(=O)N3C[CH](CCl)c4c
    3ccc5[nH]ccc45; c54c(cc(C(N2CC(c1c3c(ccc
    12)ncc3)CCl)=O)n4)cc(cc5)OC; COc1ccc2[nH
    ]c(cc2c1)C(=O)N3C[C@@H](CCl)c4c3ccc5[nH]
    ccc45; COc1ccc2c(c1)cc([nH]2)C(=O)N3CC(c
    4c3ccc5c4cc[nH]5)CCl; COc1ccc2c(c1)cc([n
    H]2)C(=O)N3C[C@H](c4c3ccc5c4cc[nH]5)CCl    		 [(1S)-1-(chloromethyl)-1,6-dihydropyrrolo[3,2-e]indol-3(2H)-yl](5-methoxy-1H-indol-2-yl)methanone
    33961
    Q4O    		 1 C23 H17 Cl F4 N2 O4 InChI=1S/C23H17ClF4N2O4/c
    1-33-19-5-3-2-4-12(19)11-
    29-21(31)15-9-14(16(24)10
    -17(15)25)22(32)30-13-6-7
    -20(18(26)8-13)34-23(27)2
    8/h2-10,23H,11H2,1H3,(H,2
    9,31)(H,30,32);
    OUEDXGFIUVZQDC-UHFFFAOYSA-N    		 COc1ccccc1CNC(=O)c2cc(c(cc2F)Cl)C(=O)Nc3
    ccc(c(c3)F)OC(F)F; COc1ccccc1CNC(=O)c2cc
    (C(=O)Nc3ccc(OC(F)F)c(F)c3)c(Cl)cc2F    		 ~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
    33962
    Q4P    		 4 C20 H14 Cl F N2 O2 InChI=1S/C20H14ClFN2O2/c2
    1-9-12-10-24(17-3-4-18-14
    (19(12)17)5-6-26-18)20(25
    )16-8-11-7-13(22)1-2-15(1
    1)23-16/h1-8,12,23H,9-10H
    2/t12-/m1/s1;
    ATYWMISRLWKSNW-GFCCVEGCSA-N    		 c1cc2c(cc1F)cc([nH]2)C(=O)N3C[C@H](c4c3c
    cc5c4cco5)CCl; Fc1ccc2[nH]c(cc2c1)C(=O)N
    3C[CH](CCl)c4c3ccc5occc45; Fc1ccc2[nH]c(
    cc2c1)C(=O)N3C[C@@H](CCl)c4c3ccc5occc45;
    c15c(cc(F)cc1)cc(C(N2CC(CCl)c3c4c(ccc23
    )occ4)=O)n5; c1cc2c(cc1F)cc([nH]2)C(=O)N
    3CC(c4c3ccc5c4cco5)CCl    		 [(8S)-8-(chloromethyl)-7,8-dihydro-6H-furo[3,2-e]indol-6-yl](5-fluoro-1H-indol-2-yl)methanone
    33963
    Q4Q
    CHEMBL3087806    		 3 C14 H24 N2 O2 S InChI=1S/C14H24N2O2S/c1-4
    -16(5-2)11-10-15-19(17,18
    )12-14-8-6-13(3)7-9-14/h6
    -9,15H,4-5,10-12H2,1-3H3;
    LLYDBPSCQPGQNQ-UHFFFAOYSA-N    		 CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C; O=S(=O)
    (NCCN(CC)CC)Cc1ccc(cc1)C; CCN(CC)CCN[S](
    =O)(=O)Cc1ccc(C)cc1    		 N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide
    33964
    Q4R    		 1 C18 H18 N4 O3 S InChI=1S/C18H18N4O3S/c1-1
    3-8-10-19-11-15(13)21-17(
    23)12-22(2)26(24,25)16-7-
    3-5-14-6-4-9-20-18(14)16/
    h3-11H,12H2,1-2H3,(H,21,2
    3);
    SLABCQCJIBADKR-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)CN(C)S(=O)(=O)c2cccc3c2nc
    cc3; O=C(Nc1cnccc1C)CN(C)S(=O)(=O)c1cccc
    2cccnc21; CN(CC(=O)Nc1cnccc1C)[S](=O)(=O
    )c2cccc3cccnc23    		 N~2~-methyl-N-(4-methylpyridin-3-yl)-N~2~-(quinoline-8-sulfonyl)glycinamide
    33965
    Q4S
    CHEMBL4528051    		 1 C36 H47 Cl N4 O7 S InChI=1S/C36H47ClN4O7S/c1
    -39(2)49(45,46)38-34(43)3
    6(44)20-33(42)40(3)17-6-5
    -9-31(47-4)28-13-10-25(28
    )21-41-22-35(23-48-32-15-
    11-26(36)19-30(32)41)16-7
    -8-24-18-27(37)12-14-29(2
    4)35/h5,9,11-12,14-15,18-
    19,25,28,31,44H,6-8,10,13
    ,16-17,20-23H2,1-4H3,(H,3
    8,43)/b9-5+/t25-,28+,31-,
    35-,36+/m0/s1;
    ODNXKGMGHYJKEY-FZXJUDQJSA-N    		 C1C3(c2c(CC1)cc(cc2)Cl)CN5c4c(OC3)ccc(c4
    )C(CC(N(CCC=CC(C6C(C5)CC6)OC)C)=O)(C(NS(
    =O)(N(C)C)=O)=O)O; CN1CCC=CC(C2CCC2CN3CC
    4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(CC1=O)
    (C(=O)NS(=O)(=O)N(C)C)O)OC; CO[C@H]1\C=C
    \CCN(C)C(=O)C[C@](O)(C(=O)N[S](=O)(=O)N(
    C)C)c2ccc3OC[C@]4(CCCc5cc(Cl)ccc45)CN(C[
    C@@H]6CC[C@@H]16)c3c2; CN1CC/C=C/[C@@H](
    [C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5c4ccc(c5)
    Cl)COc6c3cc(cc6)[C@](CC1=O)(C(=O)NS(=O)(
    =O)N(C)C)O)OC; CO[CH]1C=CCCN(C)C(=O)C[C]
    (O)(C(=O)N[S](=O)(=O)N(C)C)c2ccc3OC[C]4(
    CCCc5cc(Cl)ccc45)CN(C[CH]6CC[CH]16)c3c2    		 (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide
    33966
    Q4T
    CHEMBL4751488    		 1 C26 H22 Cl F3 N2 O4 InChI=1S/C26H22ClF3N2O4/c
    27-20-12-21(29)19(11-23(2
    0)36-16-3-2-8-31-13-16)17
    -4-1-5-18(25(17)30)26(35)
    32-22-7-6-15(28)9-14(22)1
    0-24(33)34/h1,4-7,9,11-12
    ,16,31H,2-3,8,10,13H2,(H,
    32,35)(H,33,34)/t16-/m1/s
    1;
    MOOARNYDOKGVQG-MRXNPFEDSA-N    		 OC(=O)Cc1cc(F)ccc1NC(=O)c2cccc(c2F)c3cc(
    O[CH]4CCCNC4)c(Cl)cc3F; c1cc(c(c(c1)C(=O
    )Nc2ccc(cc2CC(=O)O)F)F)c3cc(c(cc3F)Cl)O[
    C@@H]4CCCNC4; OC(=O)Cc1cc(F)ccc1NC(=O)c2
    cccc(c2F)c3cc(O[C@@H]4CCCNC4)c(Cl)cc3F;
    c1cc(c(c(c1)C(=O)Nc2ccc(cc2CC(=O)O)F)F)c
    3cc(c(cc3F)Cl)OC4CCCNC4    		 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid
    33967
    Q4U
    ZINC000006738081    		 1 C9 H14 N2 O2 InChI=1S/C9H14N2O2/c1-4-1
    1(5-2)9(12)8-6-7(3)10-13-
    8/h6H,4-5H2,1-3H3;
    VJHBSTACGXETFD-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1cc(no1)C; O=C(N(CC)CC)c1cc
    (C)no1; CCN(CC)C(=O)c1onc(C)c1    		 N,N-diethyl-3-methyl-1,2-oxazole-5-carboxamide
    33968
    Q4V
    CHEMBL4542646    		 1 C33 H39 Cl N2 O6 InChI=1S/C33H39ClN2O6/c1-
    35-14-3-2-6-28(37)25-10-7
    -22(25)18-36-19-32(13-4-5
    -21-15-24(34)9-11-26(21)3
    2)20-42-29-12-8-23(16-27(
    29)36)33(41,31(39)40)17-3
    0(35)38/h2,6,8-9,11-12,15
    -16,22,25,28,37,41H,3-5,7
    ,10,13-14,17-20H2,1H3,(H,
    39,40)/b6-2+/t22-,25+,28-
    ,32-,33+/m0/s1;
    LHIKAJSPOXPDMX-FZJWRLMFSA-N    		 CN1CC/C=C/[C@@H]([C@@H]2CC[C@H]2CN3C[C@@
    ]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)[C@](CC
    1=O)(C(=O)O)O)O; CN1CCC=C[CH](O)[CH]2CC[
    CH]2CN3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc
    36)[C](O)(CC1=O)C(O)=O; C2CCc1c(ccc(c1)C
    l)C23CN5c4c(OC3)ccc(c4)C(CC(N(CCC=CC(C6C
    (C5)CC6)O)C)=O)(C(O)=O)O; CN1CCC=CC(C2CC
    C2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C
    (CC1=O)(C(=O)O)O)O; CN1CC/C=C/[C@H](O)[C
    @@H]2CC[C@H]2CN3C[C@@]4(CCCc5cc(Cl)ccc45
    )COc6ccc(cc36)[C@](O)(CC1=O)C(O)=O    		 (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid
    33969
    Q4W    		 1 C15 H16 Cl N3 O S InChI=1S/C15H16ClN3OS/c1-
    9(2)14-18-11(7-21-14)6-19
    -8-17-13-4-3-10(16)5-12(1
    3)15(19)20/h3-5,7-9,14,18
    H,6H2,1-2H3/t14-/m0/s1;
    ZXMPGCMASPZREE-AWEZNQCLSA-N    		 CC(C)[C@H]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2=
    O; CC(C)C1NC(=CS1)CN2C=Nc3ccc(cc3C2=O)Cl
    ; CC(C)[CH]1NC(=CS1)CN2C=Nc3ccc(Cl)cc3C2
    =O    		 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
    33970
    Q4X    		 1 C20 H19 F2 N3 O5 S InChI=1S/C20H19F2N3O5S/c2
    1-20(22)5-3-11-13(7-20)31
    -18(14(11)17-23-15(25-30-
    17)9-1-2-9)24-16(26)12-8-
    29-6-4-10(12)19(27)28/h9H
    ,1-8H2,(H,24,26)(H,27,28);
    QAECXAUIHCLYIS-UHFFFAOYSA-N    		 C1CC(Cc2c1c(c(s2)NC(=O)C3=C(CCOC3)C(=O)O
    )c4nc(no4)C5CC5)(F)F; OC(=O)C1=C(COCC1)C
    (=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5;
    O=C(O)C=1CCOCC=1C(=O)Nc1sc2CC(F)(F)CCc2c
    1c1nc(no1)C1CC1    		 5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid
    33971
    Q4Y
    CHEMBL4561691    		 1 C30 H35 Cl N2 O5 InChI=1S/C30H35ClN2O5/c1-
    32-14-5-3-2-4-6-15-33-19-
    29(13-7-8-21-16-23(31)10-
    11-24(21)29)20-38-26-12-9
    -22(17-25(26)33)30(37,28(
    35)36)18-27(32)34/h3,5,9-
    12,16-17,37H,2,4,6-8,13-1
    5,18-20H2,1H3,(H,35,36)/b
    5-3+/t29-,30+/m0/s1;
    YDILMFFNALPZSF-FHJBEINISA-N    		 CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4cc(Cl)cc
    c34)COc5ccc(cc25)[C@](O)(CC1=O)C(O)=O; C
    N1CC=CCCCCN2CC3(CCCc4c3ccc(c4)Cl)COc5c2c
    c(cc5)C(CC1=O)(C(=O)O)O; CN1CC=CCCCC[N]2
    C[C]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C](
    O)(CC1=O)C(O)=O; CN1C/C=C/CCCC[N@@]2C[C@
    @]3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)[C@](C
    C1=O)(C(=O)O)O; C2CCc1c(ccc(c1)Cl)C23CN5
    c4c(OC3)ccc(c4)C(CC(N(CC=CCCCC5)C)=O)(C(
    O)=O)O    		 (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid
    33972
    Q4Z    		 5 C8 H13 N O8 S InChI=1S/C8H13NO8S/c1-3-9
    -5-7(11)6(10)4(17-8(5)16-
    3)2-15-18(12,13)14/h4-8,1
    0-11H,2H2,1H3,(H,12,13,14
    )/t4-,5-,6-,7-,8+/m1/s1;
    JTXHTZSXIURMTP-PVFLNQBWSA-N    		 CC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](
    CO[S]([O-])(=O)=O)O[C@@H]2O1; CC1=[NH+]C
    2C(C(C(OC2O1)COS(=O)(=O)[O-])O)O; CC1=[N
    H+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)
    COS(=O)(=O)[O-])O)O; CC1=[NH+][CH]2[CH](
    O)[CH](O)[CH](CO[S]([O-])(=O)=O)O[CH]2O1    		 [(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate
    33973
    Q50
    ZINC000058649868    		 4 C38 H47 N5 O7 InChI=1S/C38H47N5O7/c1-38
    (2,3)50-37(49)43-30(22-26
    -15-9-5-10-16-26)32(44)24
    -28(21-25-13-7-4-8-14-25)
    35(47)41-29(19-20-33(39)4
    5)36(48)42-31(34(40)46)23
    -27-17-11-6-12-18-27/h4-1
    8,28-31H,19-24H2,1-3H3,(H
    2,39,45)(H2,40,46)(H,41,4
    7)(H,42,48)(H,43,49)/t28-
    ,29+,30+,31+/m1/s1;
    DDOOHEYBNHOFCV-BHSUFKTOSA-N    		 O=C(OC(C)(C)C)NC(C(=O)CC(C(=O)NC(C(=O)NC
    (C(=O)N)Cc1ccccc1)CCC(=O)N)Cc2ccccc2)Cc3
    ccccc3; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)
    C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(
    N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O; CC(C
    )(C)OC(=O)NC(Cc1ccccc1)C(=O)CC(Cc2ccccc2
    )C(=O)NC(CCC(=O)N)C(=O)NC(Cc3ccccc3)C(=O
    )N; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O
    )C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)N
    )C(=O)N[C@@H](Cc3ccccc3)C(=O)N; CC(C)(C)
    OC(=O)N[CH](Cc1ccccc1)C(=O)C[CH](Cc2cccc
    c2)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](Cc3ccc
    cc3)C(N)=O    		 {(1S)-1-BENZYL-4-[3-CARBAMOYL-1-(1-CARBAMOYL-2-PHENYL-ETHYLCARBAMOYL)-(S)-PROPYLCARBAMOYL]-2-OXO-5-PHENYL-PENTYL}-CARBAMIC ACID TERT-BUTYL ESTER
    33974
    Q51
    CHEMBL4476472    		 1 C32 H39 Cl N2 O5 S InChI=1S/C32H39ClN2O5S/c1
    -20-5-3-7-29(36)26-11-8-2
    4(26)17-35-18-32(14-4-6-2
    2-15-25(33)10-12-27(22)32
    )19-40-30-13-9-23(16-28(3
    0)35)31(37)34-41(38,39)21
    (20)2/h3,7,9-10,12-13,15-
    16,20-21,24,26,29,36H,4-6
    ,8,11,14,17-19H2,1-2H3,(H
    ,34,37)/b7-3+/t20-,21+,24
    -,26+,29-,32-/m0/s1;
    VRSBISSEYLZZBN-ZYVWNYNNSA-N    		 C[C@H]1C/C=C/[C@H](O)[C@@H]2CC[C@H]2C[N@
    @]3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36
    )C(=O)N[S](=O)(=O)[C@@H]1C; C2CCc1c(ccc(
    c1)Cl)C23CN5c4c(OC3)ccc(c4)C(NS(C(C(CC=C
    C(C6C(C5)CC6)O)C)C)(=O)=O)=O; CC1CC=CC(C
    2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc
    6)C(=O)NS(=O)(=O)C1C)O; C[CH]1CC=C[CH](O
    )[CH]2CC[CH]2C[N]3C[C]4(CCCc5cc(Cl)ccc45
    )COc6ccc(cc36)C(=O)N[S](=O)(=O)[CH]1C; C
    [C@H]1C/C=C/[C@@H]([C@@H]2CC[C@H]2C[N@@]
    3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C
    (=O)NS(=O)(=O)[C@@H]1C)O    		 (4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione
    33975
    Q52
    CHEMBL4861727    		 2 C23 H27 Cl N4 O InChI=1S/C23H27ClN4O/c1-2
    9-22-7-6-21-23(27-22)18(8
    -12-25-21)9-13-28-14-10-2
    0(11-15-28)26-16-17-2-4-1
    9(24)5-3-17/h2-8,12,20,26
    H,9-11,13-16H2,1H3;
    MLGPJPYFHAIWJL-UHFFFAOYSA-N    		 COc1ccc2c(n1)c(ccn2)CCN3CCC(CC3)NCc4ccc(
    cc4)Cl; COc1ccc2nccc(CCN3CCC(CC3)NCc4ccc
    (Cl)cc4)c2n1    		 ~{N}-[(4-chlorophenyl)methyl]-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine
    33976
    Q53    		 1 C16 H19 N3 O5 S InChI=1S/C16H19N3O5S/c1-8
    -7-25-14(19-11(8)15(21)22
    )12(16(23)24)18-13(20)10(
    17)9-5-3-2-4-6-9/h2-6,10,
    12,14,19H,7,17H2,1H3,(H,1
    8,20)(H,21,22)(H,23,24)/t
    10-,12+,14-/m1/s1;
    MSGWVKZSYIMFHD-SCDSUCTJSA-N    		 CC1=C(N[C@H](SC1)[C@H](NC(=O)[C@H](N)c2c
    cccc2)C(O)=O)C(O)=O; CC1=C(NC(SC1)C(C(=O
    )O)NC(=O)C(c2ccccc2)N)C(=O)O; CC1=C(N[C@
    H](SC1)[C@@H](C(=O)O)NC(=O)[C@@H](c2cccc
    c2)N)C(=O)O; CC1=C(N[CH](SC1)[CH](NC(=O)
    [CH](N)c2ccccc2)C(O)=O)C(O)=O    		 (R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    cephalexin
    33977
    Q54
    CHEMBL4515030    		 2 C24 H26 Cl N O3 InChI=1S/C24H26ClNO3/c25-
    19-7-8-20-17(11-19)5-2-10
    -24(20)14-26(13-16-3-1-4-
    16)21-12-18(23(27)28)6-9-
    22(21)29-15-24/h6-9,11-12
    ,16H,1-5,10,13-15H2,(H,27
    ,28)/t24-/m0/s1;
    UZONKUOJBLOPMC-DEOSSOPVSA-N    		 OC(=O)c1ccc2OC[C]3(CCCc4cc(Cl)ccc34)CN(C
    C5CCC5)c2c1; c1cc2c(cc1C(=O)O)N(C[C@@]3(
    CCCc4c3ccc(c4)Cl)CO2)CC5CCC5; c1cc2c(cc1
    C(=O)O)N(CC3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC
    5; OC(=O)c1ccc2OC[C@]3(CCCc4cc(Cl)ccc34)
    CN(CC5CCC5)c2c1; c5c(Cl)cc4CCCC2(COc1ccc
    (cc1N(C2)CC3CCC3)C(O)=O)c4c5    		 (3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid
    33978
    Q55    		 2 C21 H20 N6 O2 InChI=1S/C21H20N6O2/c1-21
    (12-28)11-25-18-14(10-22)
    8-13(9-15(18)21)16-5-7-24
    -20(26-16)27-17-4-3-6-23-
    19(17)29-2/h3-9,25,28H,11
    -12H2,1-2H3,(H,24,26,27)/
    t21-/m0/s1;
    PTVSCHCHSJTBBB-NRFANRHFSA-N    		 COc1ncccc1Nc2nccc(n2)c3cc(C#N)c4NC[C@@](
    C)(CO)c4c3; CC1(CNc2c1cc(cc2C#N)c3ccnc(n
    3)Nc4cccnc4OC)CO; C[C@]1(CNc2c1cc(cc2C#N
    )c3ccnc(n3)Nc4cccnc4OC)CO; COc1ncccc1Nc2
    nccc(n2)c3cc(C#N)c4NC[C](C)(CO)c4c3    		 4S/3694;
    (3~{S})-3-(hydroxymethyl)-5-[2-[(2-methoxypyridin-3-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
    33979
    Q56    		 1 C25 H33 N3 O8 S InChI=1S/C25H33N3O8S/c1-1
    5(2)11-20(28-25(32)36-14-
    16-7-8-17-5-3-4-6-18(17)1
    2-16)23(30)27-21(24(31)37
    (33,34)35)13-19-9-10-26-2
    2(19)29/h3-8,12,15,19-21,
    24,31H,9-11,13-14H2,1-2H3
    ,(H,26,29)(H,27,30)(H,28,
    32)(H,33,34,35)/t19-,20-,
    21-,24-/m0/s1;
    KLDKNBLMZUYYLD-CIEVZJJWSA-N    		 CC(C)C[CH](NC(=O)OCc1ccc2ccccc2c1)C(=O)N
    [CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O;
    CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCc2ccc3ccccc3c2; CC(C)C[C@@H](C
    (=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O
    )(=O)O)NC(=O)OCc2ccc3ccccc3c2; CC(C)C[C@
    H](NC(=O)OCc1ccc2ccccc2c1)C(=O)N[C@@H](C
    [C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O; CC
    (C)CC(NC(=O)OCc1cc2ccccc2cc1)C(=O)NC(CC1
    CCNC1=O)C(O)S(=O)(=O)O    		 N~2~-{[(naphthalen-2-yl)methoxy]carbonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
    33980
    Q57    		 2 C25 H28 Cl N O4 InChI=1S/C25H28ClNO4/c26-
    19-7-8-20-17(11-19)5-2-10
    -25(20)14-27(13-16-3-1-4-
    16)21-12-18(23(28)24(29)3
    0)6-9-22(21)31-15-25/h6-9
    ,11-12,16,23,28H,1-5,10,1
    3-15H2,(H,29,30)/t23-,25+
    /m1/s1;
    COMWCPYAPXFWGY-NOZRDPDXSA-N    		 c5c(Cl)cc4c(C2(COc1ccc(C(O)C(O)=O)cc1N(C
    2)CC3CCC3)CCC4)c5; c1cc2c(cc1C(C(=O)O)O)
    N(CC3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5; c1cc
    2c(cc1[C@H](C(=O)O)O)N(C[C@@]3(CCCc4c3cc
    c(c4)Cl)CO2)CC5CCC5; O[C@@H](C(O)=O)c1cc
    c2OC[C@]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2
    c1; O[CH](C(O)=O)c1ccc2OC[C]3(CCCc4cc(Cl
    )ccc34)CN(CC5CCC5)c2c1    		 (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid
    33981
    Q58    		 2 C26 H30 N6 O4 InChI=1S/C26H30N6O4/c1-26
    (15-33)14-29-23-19(26)11-
    17(13-28-23)20-5-8-27-25(
    31-20)32-21-4-3-16(12-22(
    21)35-2)24(34)30-18-6-9-3
    6-10-7-18/h3-5,8,11-13,18
    ,33H,6-7,9-10,14-15H2,1-2
    H3,(H,28,29)(H,30,34)(H,2
    7,31,32)/t26-/m1/s1;
    SSABYHFPMHHFLH-AREMUKBSSA-N    		 CC1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(cc4OC)
    C(=O)NC5CCOCC5)CO; COc1cc(ccc1Nc2nccc(n2
    )c3cnc4NC[C@](C)(CO)c4c3)C(=O)NC5CCOCC5;
    C[C@@]1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(c
    c4OC)C(=O)NC5CCOCC5)CO; COc1cc(ccc1Nc2nc
    cc(n2)c3cnc4NC[C](C)(CO)c4c3)C(=O)NC5CCO
    CC5    		 DesF-3R/4076;
    4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide
    33982
    Q5A    		 2 C19 H23 F N4 O2 S InChI=1S/C19H23FN4O2S/c1-
    13-12-27-18(21-13)22-17(2
    5)15-7-9-24(10-8-15)19(26
    )23(2)11-14-3-5-16(20)6-4
    -14/h3-6,12,15H,7-11H2,1-
    2H3,(H,21,22,25);
    FYQIXROHNRZVMM-UHFFFAOYSA-N    		 CN(Cc1ccc(F)cc1)C(=O)N2CCC(CC2)C(=O)Nc3s
    cc(C)n3; Cc1csc(n1)NC(=O)C2CCN(CC2)C(=O)
    N(C)Cc3ccc(cc3)F; Cc1nc(sc1)NC(C2CCN(CC2
    )C(N(C)Cc3ccc(cc3)F)=O)=O    		 N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
    33983
    Q5B    		 42 C27 H42 N7 O22 P3 S InChI=1S/C27H42N7O22P3S/c
    1-26(2,20(40)23(41)30-4-3
    -14(35)29-5-6-60-16(38)8-
    27(44,25(42)43)7-15(36)37
    )10-53-59(50,51)56-58(48,
    49)52-9-13-19(55-57(45,46
    )47)18(39)24(54-13)34-12-
    33-17-21(28)31-11-32-22(1
    7)34/h11-13,18-20,24,39-4
    0,44H,3-10H2,1-2H3,(H,29,
    35)(H,30,41)(H,36,37)(H,4
    2,43)(H,48,49)(H,50,51)(H
    2,28,31,32)(H2,45,46,47)/
    t13-,18-,19-,20+,24-,27+/
    m1/s1;
    IHVFHZGGMJDGGZ-VPXVXCNZSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@](C
    C(=O)O)(C(=O)O)O)O; CC(C)(CO[P](O)(=O)O[
    P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O
    )(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC
    (=O)NCCSC(=O)C[C](O)(CC(O)=O)C(O)=O; CC(
    C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]
    ([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)n
    cnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C
    @@](O)(CC(O)=O)C(O)=O; CC(C)(COP(=O)(O)O
    P(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP
    (=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(CC(=
    O)O)(C(=O)O)O)O    		 (3S)-citryl-Coenzyme A;
    (2~{S})-2-[2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
    33984
    Q5C    		 1 C15 H16 N4 O2 InChI=1S/C15H16N4O2/c1-11
    -4-6-17-9-13(11)19-15(21)
    10-18-14(20)7-12-3-2-5-16
    -8-12/h2-6,8-9H,7,10H2,1H
    3,(H,18,20)(H,19,21);
    YFRDXIQIPSQACH-UHFFFAOYSA-N    		 Cc1ccncc1NC(=O)CNC(=O)Cc2cccnc2; O=C(Nc1
    cnccc1C)CNC(=O)Cc1cccnc1    		 N-(4-methylpyridin-3-yl)-N~2~-[(pyridin-3-yl)acetyl]glycinamide
    33985
    Q5D
    CHEMBL4758943
    ZINC000030303842    		 11 C16 H14 N2 O S InChI=1S/C16H14N2OS/c17-1
    0-12-3-5-13(6-4-12)16(19)
    18(14-7-8-14)11-15-2-1-9-
    20-15/h1-6,9,14H,7-8,11H2;
    WYAGGMZTARRIDX-UHFFFAOYSA-N    		 O=C(N(Cc1sccc1)C2CC2)c3ccc(cc3)C#N; c1cc
    (sc1)CN(C2CC2)C(=O)c3ccc(cc3)C#N; c1(ccc
    (cc1)C(N(C2CC2)Cc3sccc3)=O)C#N    		 4-cyano-N-cyclopropyl-N-[(thiophen-2-yl)methyl]benzamide
    33986
    Q5E    		 3 C15 H13 Cl6 N O4 InChI=1S/C15H13Cl6NO4/c16
    -9-10(17)14(19)8-7(13(9,1
    8)15(14,20)21)11(25)22(12
    (8)26)5-3-1-2-4-6(23)24/h
    7-8H,1-5H2,(H,23,24)/t7-,
    8+,13+,14-;
    JIUILXIUOXTHCP-ZPAAZFHLSA-N    		 C(CCC(=O)O)CCN1C(=O)C2C(C1=O)C3(C(=C(C2(
    C3(Cl)Cl)Cl)Cl)Cl)Cl; OC(=O)CCCCCN1C(=O)
    [C@@H]2[C@H](C1=O)[C@]3(Cl)C(=C(Cl)[C@@]
    2(Cl)C3(Cl)Cl)Cl; C(CCC(=O)O)CCN1C(=O)[C
    @H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(Cl)
    Cl)Cl)Cl)Cl)Cl; OC(=O)CCCCCN1C(=O)[CH]2[
    CH](C1=O)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)C
    l)Cl    		 1,7,8,9,10,10-hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione;
    6-[(1~{R},2~{S},6~{R},7~{S})-1,7,8,9,10,10-hexakis(chloranyl)-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]dec-8- en-4-yl]hexanoic acid
    33987
    Q5F
    ZINC000003671497    		 2 C14 H14 Cl N O2 S InChI=1S/C14H14ClNO2S/c1-
    10-9-11(15)4-5-12(10)18-7
    -6-16-14(17)13-3-2-8-19-1
    3/h2-5,8-9H,6-7H2,1H3,(H,
    16,17);
    RULQUKFOBAPKKR-UHFFFAOYSA-N    		 Cc1cc(ccc1OCCNC(=O)c2cccs2)Cl; Cc1cc(Cl)
    ccc1OCCNC(=O)c2sccc2; C(COc1c(C)cc(cc1)C
    l)NC(c2sccc2)=O    		 N-[2-(4-chloro-2-methylphenoxy)ethyl]thiophene-2-carboxamide
    33988
    Q5G
    ZINC000025105584    		 12 C14 H16 N2 O5 S InChI=1S/C14H16N2O5S/c15-
    14(20)11-7-16(9-3-1-2-4-1
    0(9)21-11)12(17)8-22-6-5-
    13(18)19/h1-4,11H,5-8H2,(
    H2,15,20)(H,18,19)/t11-/m
    1/s1;
    SDNYVGUVTOZEQL-LLVKDONJSA-N    		 c1ccc2c(c1)N(CC(O2)C(=O)N)C(=O)CSCCC(=O)
    O; C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=
    O)=O; NC(=O)[CH]1CN(C(=O)CSCCC(O)=O)c2cc
    ccc2O1; NC(=O)[C@H]1CN(C(=O)CSCCC(O)=O)c
    2ccccc2O1; c1ccc2c(c1)N(C[C@@H](O2)C(=O)
    N)C(=O)CSCCC(=O)O    		 3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
    33989
    Q5H
    ZINC000020136410    		 2 C10 H11 N O3 InChI=1S/C10H11NO3/c1-6-8
    (10(13)14)4-3-5-9(6)11-7(
    2)12/h3-5H,1-2H3,(H,11,12
    )(H,13,14);
    NWXFTFZSOVTXIX-UHFFFAOYSA-N    		 Cc1c(cccc1NC(=O)C)C(=O)O; CC(=O)Nc1cccc(
    C(O)=O)c1C; O=C(C)Nc1cccc(c1C)C(=O)O    		 3-acetamido-2-methylbenzoic acid
    33990
    Q5J    		 2 C17 H16 N4 O2 S InChI=1S/C17H16N4O2S/c1-1
    1-2-7-15(17-16(11)13(9-19
    )10-20-17)21-24(22,23)14-
    5-3-12(8-18)4-6-14/h2-7,1
    0,20-21H,8,18H2,1H3;
    YYJILEGPDDMZAV-UHFFFAOYSA-N    		 c1c(c3c(c(c1)NS(=O)(=O)c2ccc(cc2)CN)ncc3
    C#N)C; Cc1ccc(N[S](=O)(=O)c2ccc(CN)cc2)c
    3[nH]cc(C#N)c13; Cc1ccc(c2c1c(c[nH]2)C#N
    )NS(=O)(=O)c3ccc(cc3)CN    		 4-(aminomethyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
    33991
    Q5K    		 1 C19 H16 F N3 O4 S InChI=1S/C19H16FN3O4S/c20
    -14-7-9-15(10-8-14)28(26,
    27)23-17-6-2-1-5-16(17)22
    -19(25)18(24)13-4-3-11-21
    -12-13/h1-12,18,23-24H,(H
    ,22,25)/t18-/m0/s1;
    BPPBVZDPZTYCEJ-SFHVURJKSA-N    		 c1ccc(c(c1)NC(=O)C(c2cccnc2)O)NS(=O)(=O)
    c3ccc(cc3)F; OC(C(=O)Nc1ccccc1NS(=O)(=O)
    c1ccc(F)cc1)c1cccnc1; O[CH](C(=O)Nc1cccc
    c1N[S](=O)(=O)c2ccc(F)cc2)c3cccnc3; O[C@
    H](C(=O)Nc1ccccc1N[S](=O)(=O)c2ccc(F)cc2
    )c3cccnc3; c1ccc(c(c1)NC(=O)[C@H](c2cccn
    c2)O)NS(=O)(=O)c3ccc(cc3)F    		 (2S)-N-{2-[(4-fluorobenzene-1-sulfonyl)amino]phenyl}-2-hydroxy-2-(pyridin-3-yl)acetamide
    33992
    Q5L
    ZINC000065402338    		 4 C7 H11 N3 O InChI=1S/C7H11N3O/c1-5(2)
    9-7(11)6-3-4-8-10-6/h3-5H
    ,1-2H3,(H,8,10)(H,9,11);
    KIDXTSGRYSIIRY-UHFFFAOYSA-N    		 O=C(NC(C)C)c1cc[NH]n1; CC(C)NC(=O)c1cc[n
    H]n1    		 N-(propan-2-yl)-1H-pyrazole-3-carboxamide
    33993
    Q5M
    CHEMBL1530549
    ZINC000000236510    		 14 C14 H12 O3 InChI=1S/C14H12O3/c15-13(
    8-9-14(16)17)12-7-3-5-10-
    4-1-2-6-11(10)12/h1-7H,8-
    9H2,(H,16,17);
    YNEXYDHOGAIPHO-UHFFFAOYSA-N    		 OC(=O)CCC(=O)c1cccc2ccccc12; c1(C(CCC(O)
    =O)=O)cccc2c1cccc2; c1ccc2c(c1)cccc2C(=O
    )CCC(=O)O    		 4-(naphthalen-1-yl)-4-oxobutanoic acid
    33994
    Q5N    		 1 C41 H47 F N10 O12 InChI=1S/C41H47FN10O12/c1
    -24(53)44-20-27-22-52(41(
    62)64-27)26-11-12-32(30(4
    2)18-26)49-14-16-50(17-15
    -49)40(61)63-23-51-21-25(
    47-48-51)19-45-39(60)31(4
    6-38(59)29-7-5-10-34(55)3
    6(29)57)8-2-3-13-43-37(58
    )28-6-4-9-33(54)35(28)56/
    h4-7,9-12,18,21,27,31,54-
    57H,2-3,8,13-17,19-20,22-
    23H2,1H3,(H,43,58)(H,44,5
    3)(H,45,60)(H,46,59)/t27?
    ,31-/m0/s1;
    AFDBLYUYBQJNFF-BDTAHNRFSA-N    		 CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=
    O)OCn4cc(CNC(=O)[C@H](CCCCNC(=O)c5cccc(O
    )c5O)NC(=O)c6cccc(O)c6O)nn4)c(F)c2; CC(=
    O)NC[C@@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN
    (CC3)C(=O)OCn4cc(nn4)CNC(=O)[C@H](CCCCNC
    (=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)O; CC(
    =O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3
    )C(=O)OCn4cc(nn4)CNC(=O)C(CCCCNC(=O)c5cc
    cc(c5O)O)NC(=O)c6cccc(c6O)O; CC(=O)NCC1C
    N(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCn4cc(CN
    C(=O)[CH](CCCCNC(=O)c5cccc(O)c5O)NC(=O)c
    6cccc(O)c6O)nn4)c(F)c2    		 BCV-L6;
    [4-[[[(2~{S})-2,6-bis[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexanoyl]amino]methyl]-1,2,3-triazol-1-yl]methyl 4-[4-[(5~{R})-5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazine-1-carboxylate
    33995
    Q5O
    CHEMBL5267263    		 2 C23 H17 Cl F4 N2 O3 InChI=1S/C23H17ClF4N2O3/c
    1-12-8-15(33-23(27)28)6-7
    -20(12)30-22(32)16-9-17(1
    9(26)10-18(16)24)21(31)29
    -11-13-2-4-14(25)5-3-13/h
    2-10,23H,11H2,1H3,(H,29,3
    1)(H,30,32);
    NFAGOVIQVGGRKR-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3
    ccc(cc3)F)OC(F)F; Cc1cc(OC(F)F)ccc1NC(=O
    )c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)cc3    		 ~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
    33996
    Q5Q    		 1 C13 H9 Br2 N O InChI=1S/C13H9Br2NO/c1-6-
    2-3-9-7(4-6)11-12(15)8(14
    )5-10(17)13(11)16-9/h2-5,
    16-17H,1H3;
    LFOHIKGNXVHWSB-UHFFFAOYSA-N    		 Cc1ccc2[nH]c3c(O)cc(Br)c(Br)c3c2c1; Cc1c
    cc2c(c1)c3c([nH]2)c(cc(c3Br)Br)O    		 3,6-dibromo-1-(hydroxymethyl)carbazole;
    3,4-bis(bromanyl)-6-methyl-9~{H}-carbazol-1-ol
    33997
    Q5R
    CHEMBL1537296
    ZINC000012543379    		 1 C20 H19 N3 O2 InChI=1S/C20H19N3O2/c24-1
    9-14-17(16-8-4-5-9-18(16)
    21-19)20(25)23-12-10-22(1
    1-13-23)15-6-2-1-3-7-15/h
    1-9,14H,10-13H2,(H,21,24);
    NZVVEMCRCLJDCU-UHFFFAOYSA-N    		 c1ccc(cc1)N2CCN(CC2)C(=O)C3=CC(=O)Nc4c3c
    ccc4; O=C1Nc2ccccc2C(=C1)C(=O)N3CCN(CC3)
    c4ccccc4; O=C(C1=CC(=O)Nc2ccccc21)N1CCN(
    CC1)c1ccccc1    		 4-(4-phenylpiperazine-1-carbonyl)quinolin-2(1H)-one
    33998
    Q5S    		 1 C48 H81 N O12 P2 InChI=1S/C48H81NO12P2/c1-
    35(2)18-11-19-36(3)20-12-
    21-37(4)22-13-23-38(5)24-
    14-25-39(6)26-15-27-40(7)
    28-16-29-41(8)30-17-31-42
    (9)32-33-58-62(54,55)61-6
    3(56,57)60-48-45(49-43(10
    )51)47(53)46(52)44(34-50)
    59-48/h18,20,22,24,26,28,
    30,32,44-48,50,52-53H,11-
    17,19,21,23,25,27,29,31,3
    3-34H2,1-10H3,(H,49,51)(H
    ,54,55)(H,56,57)/b36-20-,
    37-22-,38-24-,39-26-,40-2
    8-,41-30-,42-32-/t44-,45-
    ,46-,47-,48-/m1/s1;
    UHEQUFGFBDQLSB-MUZKLJMZSA-N    		 C(/C=C(\CC[C@H]=C(C)C)C)CC(C)=[C@H]CCC(C
    )=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C
    @H]CCC(C)=[C@H]COP(O)(=O)OP(=O)(O)OC1C(C
    (C(C(O1)CO)O)O)NC(C)=O; CC(=CCCC(=CCCC(=
    CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O
    )OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C
    )C)C)C)C)C)C)C; CC(=CCC/C(=C\CC/C(=C\CC/
    C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP
    (=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@
    @H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)
    /C)/C)/C)C; CC(C)=CCCC(C)=CCCC(C)=CCCC(C
    )=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P]
    (O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1NC(C)=O; CC(C)=CCC\C(C)=C/CC
    \C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC
    \C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O
    )O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]
    1NC(C)=O    		 2-(acetylamino)-2-deoxy-1-O-[(S)-hydroxy{[(S)-hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy}phosphoryl]oxy}phosphoryl]-alpha-D-glucopyranose
    33999
    Q5T    		 1 C44 H80 N8 O13 S2 InChI=1S/C44H80N8O13S2/c1
    -8-31(40(56)52-39(44(4,5)
    6)42(58)49-32(27-29(2)3)4
    1(57)47-30(13-14-35(45)53
    )16-26-67(7,60)61)48-37(5
    5)15-18-62-20-22-64-24-25
    -65-23-21-63-19-17-46-36(
    54)12-10-9-11-34-38-33(28
    -66-34)50-43(59)51-38/h28
    -34,38-39,66H,8-27H2,1-7H
    3,(H2,45,53)(H,46,54)(H,4
    7,57)(H,48,55)(H,49,58)(H
    ,52,56)(H2,50,51,59)/t30-
    ,31-,32-,33-,34+,38-,39+/
    m0/s1;
    GNJWOJZWTQAVJG-ZFKAINLFSA-N    		 CC[CH](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[CH
    ]1[SH]=C[CH]2NC(=O)N[CH]12)C(=O)N[CH](C(
    =O)N[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)CC[S
    ](C)(=O)=O)C(C)(C)C; CC[C@H](NC(=O)CCOCC
    OCCOCCOCCNC(=O)CCCC[C@H]1[SH]=C[C@@H]2NC
    (=O)N[C@H]12)C(=O)N[C@H](C(=O)N[C@@H](CC
    (C)C)C(=O)N[C@@H](CCC(N)=O)CC[S](C)(=O)=
    O)C(C)(C)C; CCC(C(=O)NC(C(=O)NC(CC(C)C)C
    (=O)NC(CCC(=O)N)CCS(=O)(=O)C)C(C)(C)C)NC
    (=O)CCOCCOCCOCCOCCNC(=O)CCCCC1C2C(C=S1)N
    C(=O)N2; CC[C@@H](C(=O)N[C@H](C(=O)N[C@@
    H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)CCS(=O)(
    =O)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)
    CCCC[C@@H]1[C@@H]2[C@H](C=S1)NC(=O)N2    		 (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide
    34000
    Q5U
    CHEMBL4555564    		 1 C10 H13 N O2 InChI=1S/C10H13NO2/c1-11-
    6-8-7-12-9-4-2-3-5-10(9)1
    3-8/h2-5,8,11H,6-7H2,1H3;
    RPZMFKMYOVWSQN-UHFFFAOYSA-N    		 CNC[C@H]1COc2ccccc2O1; CNC[CH]1COc2ccccc
    2O1; CNCC1COc2ccccc2O1    		 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-methylmethanamine
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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