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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    34601 QN9 1 C28 H31 Cl N4 O4 InChI=1S/C28H31ClN4O4/c29
    -21-6-7-25-23(16-21)28(8-
    15-37-25,17-26(35)33-12-1
    0-32(11-13-33)9-3-14-34)2
    7(36)31-24-19-30-18-20-4-
    1-2-5-22(20)24/h1-2,4-7,1
    6,18-19,34H,3,8-15,17H2,(
    H,31,36)/t28-/m0/s1;
    WROWCVDJFRRWBJ-NDEPHWFRSA-N    		 c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(c
    c4)Cl)CC(=O)N5CCN(CC5)CCCO; c1ccc2c(c1)c
    ncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC
    N(CC5)CCCO; OCCCN1CCN(CC1)C(=O)C[C]2(CCO
    c3ccc(Cl)cc23)C(=O)Nc4cncc5ccccc45; OCCC
    N1CCN(CC1)C(=O)C[C@]2(CCOc3ccc(Cl)cc23)C
    (=O)Nc4cncc5ccccc45; OCCCN1CCN(CC1)C(=O)
    CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc2
    1    		 (4S)-6-chloro-4-{2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34602 QNA 4 C10 H9 B F O5 InChI=1S/C10H9BFO5/c12-7-
    2-1-4-5-3-6(5)11(15,16)17
    -9(4)8(7)10(13)14/h1-2,5-
    6,15-16H,3H2,(H,13,14)/q-
    1/t5-,6-/m1/s1;
    RYSXSDTTWIWNFW-PHDIDXHHSA-N    		 OC(=O)c1c(F)ccc2[C@H]3C[C@H]3[B-](O)(O)O
    c12; [B-]1(C2CC2c3ccc(c(c3O1)C(=O)O)F)(O
    )O; OC(=O)c1c(F)ccc2[CH]3C[CH]3[B-](O)(O
    )Oc12; [B-]1([C@@H]2C[C@@H]2c3ccc(c(c3O1
    )C(=O)O)F)(O)O    		 (1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
    34603 QNB
    CHEMBL558910
    ZINC000000057478    		 2 C21 H23 N O3 InChI=1S/C21H23NO3/c23-20
    (25-19-15-22-13-11-16(19)
    12-14-22)21(24,17-7-3-1-4
    -8-17)18-9-5-2-6-10-18/h1
    -10,16,19,24H,11-15H2/t19
    -/m0/s1;
    HGMITUYOCPPQLE-IBGZPJMESA-N    		 c1ccc(cc1)C(c2ccccc2)(C(=O)O[C@H]3CN4CCC
    3CC4)O; O=C(OC2C1CCN(CC1)C2)C(O)(c3ccccc
    3)c4ccccc4; c1ccc(cc1)C(c2ccccc2)(C(=O)O
    C3CN4CCC3CC4)O; OC(C(=O)O[CH]1CN2CCC1CC2
    )(c3ccccc3)c4ccccc4; OC(C(=O)O[C@H]1CN2C
    CC1CC2)(c3ccccc3)c4ccccc4    		 (3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate
    34604 QNC
    CHEMBL1160559
    DB02428
    ZINC000000084153    		 11 C10 H7 N O2 InChI=1S/C10H7NO2/c12-10(
    13)9-6-5-7-3-1-2-4-8(7)11
    -9/h1-6H,(H,12,13);
    LOAUVZALPPNFOQ-UHFFFAOYSA-N    		 O=C(O)c1nc2ccccc2cc1; OC(=O)c1ccc2ccccc2
    n1; c1ccc2c(c1)ccc(n2)C(=O)O    		 quinoline-2-carboxylic acid
    34605 QND 0 C10 H7 N O2 InChI=1S/C10H7NO2/c12-10(
    13)9-6-5-7-3-1-2-4-8(7)11
    -9/h1-6H,(H,12,13);
    LOAUVZALPPNFOQ-UHFFFAOYSA-N    		 O=C(O)c1nc2ccccc2cc1; OC(=O)c1ccc2ccccc2
    n1; c1ccc2c(c1)ccc(n2)C(=O)O    		 QUINALDIC ACID
    34606 QNE
    CHEMBL4742862    		 2 C28 H35 F2 N5 O InChI=1S/C28H35F2N5O/c1-1
    8-12-23-21(6-7-25-24(23)1
    4-31-33-25)27(35(18)17-28
    (30)8-9-28)22-5-4-19(13-2
    6(22)36-2)32-20-15-34(16-
    20)11-3-10-29/h4-7,13-14,
    18,20,27,32H,3,8-12,15-17
    H2,1-2H3,(H,31,33)/t18-,2
    7+/m1/s1;
    YZMMWVWLDOCLCK-CLYVBNDRSA-N    		 COc1cc(NC2CN(CCCF)C2)ccc1[CH]3N(CC4(F)CC
    4)[CH](C)Cc5c3ccc6n[nH]cc56; CC1Cc2c(ccc
    3c2c[nH]n3)C(N1CC4(CC4)F)c5ccc(cc5OC)NC6
    CN(C6)CCCF; C[C@@H]1Cc2c(ccc3c2c[nH]n3)[
    C@H](N1CC4(CC4)F)c5ccc(cc5OC)NC6CN(C6)CC
    CF; COc1cc(NC2CN(CCCF)C2)ccc1[C@H]3N(CC4
    (F)CC4)[C@H](C)Cc5c3ccc6n[nH]cc56    		 ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine
    34607 QNF 1 C19 H16 N2 O6 InChI=1S/C19H16N2O6/c22-1
    4-3-1-2-10-11(14)7-12(19(
    25)26)17(10)21-18(24)9-4-
    5-13-15(6-9)27-8-16(23)20
    -13/h1-6,12,17,22H,7-8H2,
    (H,20,23)(H,21,24)(H,25,2
    6)/t12-,17+/m1/s1;
    NPDVANGOGQJPGW-PXAZEXFGSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)OCC(
    =O)N4)C(=O)O; OC(=O)[C@@H]1Cc2c(O)cccc2[
    C@@H]1NC(=O)c3ccc4NC(=O)COc4c3; OC(=O)[C
    H]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc4NC(=O)CO
    c4c3; O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc2
    NC(=O)COc2c1; c1cc2c(c(c1)O)C[C@H]([C@H]
    2NC(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)O    		 (1R,2R)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
    34608 QNG
    CHEMBL4594438
    DB15673    		 112 C39 H32 Cl F10 N7 O5 S2 InChI=1S/C39H32ClF10N7O5S
    2/c1-36(2,63(3,59)60)10-9
    -21-5-6-22(23-7-8-26(40)3
    0-32(23)57(17-37(43,44)45
    )54-35(30)55-64(4,61)62)3
    1(51-21)27(13-18-11-19(41
    )14-20(42)12-18)52-28(58)
    16-56-34-29(33(53-56)39(4
    8,49)50)24-15-25(24)38(34
    ,46)47/h5-8,11-12,14,24-2
    5,27H,13,15-17H2,1-4H3,(H
    ,52,58)(H,54,55)/t24-,25+
    ,27-/m0/s1;
    BRYXUCLEHAUSDY-WEWMWRJBSA-N    		 C(Cc1cc(F)cc(c1)F)(c2nc(ccc2c3ccc(c4c3n(
    CC(F)(F)F)nc4NS(C)(=O)=O)Cl)C#CC(S(C)(=O
    )=O)(C)C)NC(=O)Cn5c6c(c(n5)C(F)(F)F)C7C(
    C6(F)F)C7; CC(C)(C#Cc1ccc(c(n1)[CH](Cc2c
    c(F)cc(F)c2)NC(=O)Cn3nc(c4[CH]5C[CH]5C(F
    )(F)c34)C(F)(F)F)c6ccc(Cl)c7c(N[S](C)(=O
    )=O)nn(CC(F)(F)F)c67)[S](C)(=O)=O; CC(C)
    (C#Cc1ccc(c(n1)[C@H](Cc2cc(F)cc(F)c2)NC(
    =O)Cn3nc(c4[C@H]5C[C@H]5C(F)(F)c34)C(F)(
    F)F)c6ccc(Cl)c7c(N[S](C)(=O)=O)nn(CC(F)(
    F)F)c67)[S](C)(=O)=O; CC(C)(C#Cc1ccc(c(n
    1)C(Cc2cc(cc(c2)F)F)NC(=O)Cn3c4c(c(n3)C(
    F)(F)F)C5CC5C4(F)F)c6ccc(c7c6n(nc7NS(=O)
    (=O)C)CC(F)(F)F)Cl)S(=O)(=O)C; CC(C)(C#C
    c1ccc(c(n1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)C
    n3c4c(c(n3)C(F)(F)F)[C@H]5C[C@H]5C4(F)F)
    c6ccc(c7c6n(nc7NS(=O)(=O)C)CC(F)(F)F)Cl)
    S(=O)(=O)C    		 Lenacapavir;
    Sunlenca;
    GS-CA1;
    GS-6207
    34609 QNH 2 C24 H29 F3 N6 InChI=1S/C24H29F3N6/c1-3-
    8-32-12-17(13-32)30-16-4-
    6-22(28-10-16)23-18-5-7-2
    1-20(11-29-31-21)19(18)9-
    15(2)33(23)14-24(25,26)27
    /h4-7,10-11,15,17,23,30H,
    3,8-9,12-14H2,1-2H3,(H,29
    ,31)/t15-,23+/m1/s1;
    FWSFTJSCWGLGOE-CMJOXMDJSA-N    		 CCCN1CC(C1)Nc2ccc(nc2)[CH]3N(CC(F)(F)F)[
    CH](C)Cc4c3ccc5[nH]ncc45; CCCN1CC(C1)Nc2
    ccc(nc2)[C@H]3N(CC(F)(F)F)[C@H](C)Cc4c3c
    cc5[nH]ncc45; CCCN1CC(C1)Nc2ccc(nc2)[C@@
    H]3c4ccc5c(c4C[C@H](N3CC(F)(F)F)C)cn[nH]
    5; CCCN1CC(C1)Nc2ccc(nc2)C3c4ccc5c(c4CC(
    N3CC(F)(F)F)C)cn[nH]5    		 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine
    34610 QNI
    CHEMBL2420913
    ZINC000095920629    		 1 C14 H20 N6 InChI=1S/C14H20N6/c1-2-14
    (3-5-15-6-4-14)8-20(7-1)1
    3-11-12(17-9-16-11)18-10-
    19-13/h9-10,15H,1-8H2,(H,
    16,17,18,19);
    NQWBGODZSPAAMM-UHFFFAOYSA-N    		 n4c1c(ncnc1N3CCCC2(CCNCC2)C3)nc4; c1[nH]
    c2c(n1)c(ncn2)N3CCCC4(C3)CCNCC4; C1CN(CC
    2(C1)CCNCC2)c3ncnc4[nH]cnc34    		 6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE
    34611 QNJ
    CHEMBL2048325
    ZINC000004404494    		 3 C27 H48 O InChI=1S/C27H48O/c1-18(2)
    7-6-8-19(3)23-11-12-24-22
    -10-9-20-17-21(28)13-15-2
    6(20,4)25(22)14-16-27(23,
    24)5/h18-25,28H,6-17H2,1-
    5H3/t19-,20-,21+,22+,23-,
    24+,25+,26+,27-/m1/s1;
    QYIXCDOBOSTCEI-NWKZBHTNSA-N    		 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC
    [C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]1
    2C; C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]
    1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](
    C4)O)C)C; CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC
    4C3(CCC(C4)O)C)C; CC(C)CCC[CH](C)[CH]1CC
    [CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C
    C[C]12C; C1C3(C(CC(C1)O)CCC2C4C(CCC23)(C
    )C(CC4)C(CCCC(C)C)C)C    		 (3beta,5beta,14beta,17alpha)-cholestan-3-ol
    34612 QNK
    CHEMBL4759607    		 2 C26 H32 F2 N6 InChI=1S/C26H32F2N6/c1-17
    -11-21-20(4-6-23-22(21)13
    -30-32-23)25(34(17)16-26(
    28)7-8-26)24-5-3-18(12-29
    -24)31-19-14-33(15-19)10-
    2-9-27/h3-6,12-13,17,19,2
    5,31H,2,7-11,14-16H2,1H3,
    (H,30,32)/t17-,25+/m1/s1;
    PHBYNJGKPFJBPE-NSYGIPOTSA-N    		 C[C@@H]1Cc2c(ccc3c2c[nH]n3)[C@H](N1CC4(C
    C4)F)c5ccc(cn5)NC6CN(C6)CCCF; C[C@@H]1Cc
    2c(ccc3n[nH]cc23)[C@H](N1CC4(F)CC4)c5ccc
    (NC6CN(CCCF)C6)cn5; CC1Cc2c(ccc3c2c[nH]n
    3)C(N1CC4(CC4)F)c5ccc(cn5)NC6CN(C6)CCCF;
    C[CH]1Cc2c(ccc3n[nH]cc23)[CH](N1CC4(F)C
    C4)c5ccc(NC6CN(CCCF)C6)cn5    		 6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine
    34613 QNL 4 C16 H18 N2 O3 InChI=1S/C16H18N2O3/c1-10
    (2)9-21-15-7-12(8-19)18-1
    6-13(15)5-4-6-14(16)17-11
    (3)20/h4-8,10H,9H2,1-3H3,
    (H,17,20);
    BLUSXJLREUZROL-UHFFFAOYSA-N    		 CC(C)COc1cc(C=O)nc2c(NC(C)=O)cccc12; CC(
    C)COc1cc(nc2c1cccc2NC(=O)C)C=O    		 ~{N}-[2-methanoyl-4-(2-methylpropoxy)quinolin-8-yl]ethanamide
    34614 QNM
    ZINC000034875820    		 1 C13 H12 N2 O5 InChI=1S/C13H12N2O5/c1-15
    -8-5-3-2-4-7(8)11(18)10(1
    3(15)20)12(19)14-6-9(16)1
    7/h2-5,20H,6H2,1H3,(H,14,
    19)(H,16,17);
    CRTHWBYRFGFTNO-UHFFFAOYSA-N    		 O=C(O)CNC(=O)C=2C(=O)c1c(cccc1)N(C=2O)C;
    CN1c2ccccc2C(=O)C(=C1O)C(=O)NCC(=O)O; C
    N1C(=C(C(=O)NCC(O)=O)C(=O)c2ccccc12)O    		 2-[(1-methyl-2-oxidanyl-4-oxidanylidene-quinolin-3-yl)carbonylamino]ethanoic acid
    34615 QNN
    ZINC000039217046    		 22 C8 H13 N O InChI=1S/C8H13NO/c1-6-8(1
    0)7-2-4-9(6)5-3-7/h6-7H,2
    -5H2,1H3/t6-/m0/s1;
    LGOHLIRGPFPGKT-LURJTMIESA-N    		 C[CH]1N2CCC(CC2)C1=O; CC1C(=O)C2CCN1CC2;
    C[C@H]1C(=O)C2CCN1CC2; C[C@@H]1N2CCC(CC
    2)C1=O    		 (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
    34616 QNO
    CHEMBL1235570
    DB08453
    ZINC000100036761    		 5 C18 H25 N O2 InChI=1S/C18H25NO2/c1-2-3
    -4-5-6-7-8-11-15-14-18(20
    )16-12-9-10-13-17(16)19(1
    5)21/h9-10,12-14,20H,2-8,
    11H2,1H3;
    LMBFBUICIQJLPK-UHFFFAOYSA-N    		 CCCCCCCCCc1cc(c2ccccc2[n+]1[O-])O; [O-][
    n+]2c1ccccc1c(O)cc2CCCCCCCCC; CCCCCCCCCc
    1cc(O)c2ccccc2[n+]1[O-]    		 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE
    34617 QNP 12 C26 H51 O8 P InChI=1S/C26H51O8P/c1-3-5
    -7-9-11-12-13-14-15-17-19
    -21-26(28)34-24(23-33-35(
    29,30)31)22-32-25(27)20-1
    8-16-10-8-6-4-2/h24H,3-23
    H2,1-2H3,(H2,29,30,31)/t2
    4-/m0/s1;
    GDXQVZUHVZYLSC-DEOSSOPVSA-N    		 CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COP
    (=O)(O)O; CCCCCCCCCCCCCC(=O)O[C@@H](COC(
    =O)CCCCCCCC)CO[P](O)(O)=O; CCCCCCCCC(=O)
    OCC(COP(O)(=O)O)OC(CCCCCCCCCCCCC)=O; CCC
    CCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC)CO[
    P](O)(O)=O; CCCCCCCCCCCCCC(=O)O[C@@H](CO
    C(=O)CCCCCCCC)COP(=O)(O)O    		 (2S)-1-(nonanoyloxy)-3-(phosphonooxy)propan-2-yl tetradecanoate
    34618 QNQ 0 C10 H13 N O4 S InChI=1S/C10H13NO4S/c1-5-
    2-3-7(12)8(13)9(5)16-4-6(
    11)10(14)15/h2-3,6,12-13H
    ,4,11H2,1H3,(H,14,15)/t6-
    /m0/s1;
    ZBDRXXWHBJGDMK-LURJTMIESA-N    		 Cc1ccc(O)c(O)c1SC[CH](N)C(O)=O; Cc1ccc(O
    )c(O)c1SC[C@H](N)C(O)=O; Cc1ccc(c(c1SCC(
    C(=O)O)N)O)O; Cc1ccc(c(c1SC[C@@H](C(=O)O
    )N)O)O    		 4-methylcatechol cysteine
    34619 QNR 1 C11 H9 N3 InChI=1S/C11H9N3/c12-10-8
    -4-2-1-3-7(8)9-5-6-13-11(
    9)14-10/h1-6H,(H3,12,13,1
    4);
    OEJVERPJEZHNRW-UHFFFAOYSA-N    		 c1ccc2c(c1)c3cc[nH]c3nc2N; Nc1nc2[nH]ccc
    2c3ccccc13    		 3~{H}-pyrrolo[2,3-c]isoquinolin-5-amine
    34620 QNS
    CHEMBL3752386
    ZINC000144381548    		 1 C25 H25 Cl N2 O5 InChI=1S/C25H25ClN2O5/c1-
    31-19-7-4-17(5-8-19)25(10
    -13-32-14-11-25)16-27-23(
    29)20-9-6-18(15-21(20)26)
    28-24(30)22-3-2-12-33-22/
    h2-9,12,15H,10-11,13-14,1
    6H2,1H3,(H,27,29)(H,28,30
    );
    PFKDFLVWKSDYJO-UHFFFAOYSA-N    		 COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3Cl
    )NC(=O)c4ccco4; COc1ccc(cc1)C2(CCOCC2)CN
    C(=O)c3ccc(NC(=O)c4occc4)cc3Cl    		 N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
    34621 QNT 0 C11 H15 N O4 S InChI=1S/C11H15NO4S/c1-5-
    3-8(6(2)10(14)9(5)13)17-4
    -7(12)11(15)16/h3,7,13-14
    H,4,12H2,1-2H3,(H,15,16)/
    t7-/m0/s1;
    UEMGXFDZIILASV-ZETCQYMHSA-N    		 Cc1cc(SC[CH](N)C(O)=O)c(C)c(O)c1O; Cc1cc
    (c(c(c1O)O)C)SCC(C(=O)O)N; Cc1cc(SC[C@H]
    (N)C(O)=O)c(C)c(O)c1O; Cc1cc(c(c(c1O)O)C
    )SC[C@@H](C(=O)O)N    		 3,6-dimethylcatechol cysteine
    34622 QNU 3 C19 H16 Cl N3 O InChI=1S/C19H16ClN3O/c20-
    14-6-5-13-9-21-10-17(16(1
    3)7-14)19(24)23-18-11-22-
    8-12-3-1-2-4-15(12)18/h1-
    8,11,17,21H,9-10H2,(H,23,
    24)/t17-/m1/s1;
    SYSIIGBRVBHDHN-QGZVFWFLSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3CNCc4c3cc(cc4)Cl
    ; c1ccc2c(c1)cncc2NC(=O)[C@@H]3CNCc4c3cc
    (cc4)Cl; Clc1ccc2CNC[CH](C(=O)Nc3cncc4cc
    ccc34)c2c1; Clc1ccc2CNC[C@@H](C(=O)Nc3cn
    cc4ccccc34)c2c1; Clc1ccc2CNCC(c2c1)C(=O)
    Nc1cncc2ccccc21    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
    34623 QNV 2 C19 H16 N2 O6 InChI=1S/C19H16N2O6/c22-1
    4-3-1-2-10-11(14)7-12(19(
    25)26)17(10)21-18(24)9-4-
    5-13-15(6-9)27-8-16(23)20
    -13/h1-6,12,17,22H,7-8H2,
    (H,20,23)(H,21,24)(H,25,2
    6)/t12-,17+/m0/s1;
    NPDVANGOGQJPGW-YVEFUNNKSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)OCC(
    =O)N4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2[CH
    ]1NC(=O)c3ccc4NC(=O)COc4c3; OC(=O)[C@H]1
    Cc2c(O)cccc2[C@H]1NC(=O)c3ccc4NC(=O)COc4
    c3; O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc2NC
    (=O)COc2c1; c1cc2c(c(c1)O)C[C@@H]([C@@H]
    2NC(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)O    		 (1S,2S)-4-hydroxy-1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
    34624 QNW 0 C10 H13 N O4 S InChI=1S/C10H13NO4S/c1-5-
    2-3-7(9(13)8(5)12)16-4-6(
    11)10(14)15/h2-3,6,12-13H
    ,4,11H2,1H3,(H,14,15)/t6-
    /m0/s1;
    FMLUMWBOFIKJEP-LURJTMIESA-N    		 Cc1ccc(SC[CH](N)C(O)=O)c(O)c1O; Cc1ccc(S
    C[C@H](N)C(O)=O)c(O)c1O; Cc1ccc(c(c1O)O)
    SCC(C(=O)O)N; Cc1ccc(c(c1O)O)SC[C@@H](C(
    =O)O)N    		 3-methylcatechol cysteine
    34625 QNX 4 C14 H22 N4 O9 P2 InChI=1S/C14H22N4O9P2/c1-
    9-14(19)13(10(3-16-9)6-26
    -28(20,21)22)5-17-12(7-27
    -29(23,24)25)2-11-4-15-8-
    18-11/h3-4,8,12,17,19H,2,
    5-7H2,1H3,(H,15,18)(H2,20
    ,21,22)(H2,23,24,25)/t12-
    /m0/s1;
    WJUXYPJSYWWQCX-LBPRGKRZSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CO[P](O)(O
    )=O)Cc2c[nH]cn2)c1O; Cc1c(c(c(cn1)COP(=O
    )(O)O)CNC(Cc2c[nH]cn2)COP(=O)(O)O)O; Cc1
    c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2c[nH]c
    n2)COP(=O)(O)O)O; Cc1ncc(CO[P](O)(O)=O)c
    (CN[C@H](CO[P](O)(O)=O)Cc2c[nH]cn2)c1O    		 [(2~{S})-3-(1~{H}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate
    34626 QNY 0 C8 H16 N2 O7 InChI=1S/C8H16N2O7/c1-3(5
    (10)7(13)14)17-8(15,16)2-
    4(9)6(11)12/h3-5,15-16H,2
    ,9-10H2,1H3,(H,11,12)(H,1
    3,14)/t3-,4+,5+/m1/s1;
    IXNIAZLULGXEOE-WISUUJSJSA-N    		 C[CH](OC(O)(O)C[CH](N)C(O)=O)[CH](N)C(O)
    =O; CC(C(C(=O)O)N)OC(CC(C(=O)O)N)(O)O; C
    [C@@H](OC(O)(O)C[C@H](N)C(O)=O)[C@H](N)C
    (O)=O; O=C(O)C(N)C(OC(CC(C(O)=O)N)(O)O)C
    ; C[C@H]([C@@H](C(=O)O)N)OC(C[C@@H](C(=O
    )O)N)(O)O    		 O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine
    34627 QNZ
    CHEMBL3805841
    ZINC000214545246    		 1 C24 H15 N3 O3 InChI=1S/C24H15N3O3/c25-1
    5-17-10-8-16(9-11-17)12-1
    3-22-26-21-7-2-1-6-20(21)
    23(28)27(22)19-5-3-4-18(1
    4-19)24(29)30/h1-14H,(H,2
    9,30)/b13-12+;
    XWICYONKRAKFAQ-OUKQBFOZSA-N    		 O=C(O)c1cc(ccc1)N3C(=Nc2c(cccc2)C3=O)\C=
    C\c4ccc(C#N)cc4; c1ccc2c(c1)C(=O)N(C(=N2
    )/C=C/c3ccc(cc3)C#N)c4cccc(c4)C(=O)O; OC
    (=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2/C=C/c4
    ccc(cc4)C#N; OC(=O)c1cccc(c1)N2C(=O)c3cc
    ccc3N=C2C=Cc4ccc(cc4)C#N; c1ccc2c(c1)C(=
    O)N(C(=N2)C=Cc3ccc(cc3)C#N)c4cccc(c4)C(=
    O)O    		 (E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid
    34628 QO0 2 C20 H16 Cl2 N2 O3 InChI=1S/C20H16Cl2N2O3/c1
    -26-20(6-7-27-18-9-16(22)
    15(21)8-14(18)20)19(25)24
    -17-11-23-10-12-4-2-3-5-1
    3(12)17/h2-5,8-11H,6-7H2,
    1H3,(H,24,25)/t20-/m0/s1;
    GPTYSZBZQAEHFD-FQEVSTJZSA-N    		 CO[C@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cnc
    c4c3cccc4; CO[C@]1(CCOc2cc(Cl)c(Cl)cc12)
    C(=O)Nc3cncc4ccccc34; COC1(CCOc2c1cc(c(c
    2)Cl)Cl)C(=O)Nc3cncc4c3cccc4; CO[C]1(CCO
    c2cc(Cl)c(Cl)cc12)C(=O)Nc3cncc4ccccc34;
    Clc1cc2c(cc1Cl)OCCC2(OC)C(=O)Nc1cncc2ccc
    cc21    		 (4S)-6,7-dichloro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34629 QO1
    CHEMBL1908941
    ZINC000049722543    		 1 C34 H35 F N2 O11 S InChI=1S/C34H35FN2O11S/c1
    -49(45,46)36-18-2-3-19-4-
    12-23(13-5-19)37-27(25(32
    (37)42)16-17-26(38)20-6-1
    0-22(35)11-7-20)21-8-14-2
    4(15-9-21)47-34-30(41)28(
    39)29(40)31(48-34)33(43)4
    4/h4-15,25-31,34,36,38-41
    H,16-18H2,1H3,(H,43,44)/t
    25-,26+,27-,28+,29+,30-,3
    1+,34-/m1/s1;
    DWURZHBEXYXPMW-WHTAKPIKSA-N    		 c1(ccc(cc1)C(CCC4C(c2ccc(cc2)OC3C(C(C(C(
    C(=O)O)O3)O)O)O)N(C4=O)c5ccc(cc5)C#CCNS(
    C)(=O)=O)O)F; C[S](=O)(=O)NCC#Cc1ccc(cc1
    )N2[C@@H]([C@@H](CC[C@H](O)c3ccc(F)cc3)C
    2=O)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H]
    (O)[C@H]5O)C(O)=O)cc4; C[S](=O)(=O)NCC#C
    c1ccc(cc1)N2[CH]([CH](CC[CH](O)c3ccc(F)c
    c3)C2=O)c4ccc(O[CH]5O[CH]([CH](O)[CH](O)
    [CH]5O)C(O)=O)cc4; CS(=O)(=O)NCC#Cc1ccc(
    cc1)N2C(C(C2=O)CCC(c3ccc(cc3)F)O)c4ccc(c
    c4)OC5C(C(C(C(O5)C(=O)O)O)O)O; CS(=O)(=O
    )NCC#Cc1ccc(cc1)N2[C@@H](C(C2=O)CC[C@@H]
    (c3ccc(cc3)F)O)c4ccc(cc4)O[C@H]5[C@@H]([
    C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O    		 4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-{3-[(methylsulfonyl)amino]prop-1-yn-1-yl}phenyl)-4-oxoazetidin-2-yl]phenyl beta-D-glucopyranosiduronic acid
    34630 QO2 0 C11 H15 N O4 S InChI=1S/C11H15NO4S/c1-5-
    3-8(13)9(14)10(6(5)2)17-4
    -7(12)11(15)16/h3,7,13-14
    H,4,12H2,1-2H3,(H,15,16)/
    t7-/m0/s1;
    KLVVDBBGHNYECQ-ZETCQYMHSA-N    		 Cc1cc(c(c(c1C)SCC(C(=O)O)N)O)O; Cc1cc(O)
    c(O)c(SC[CH](N)C(O)=O)c1C; Cc1cc(O)c(O)c
    (SC[C@H](N)C(O)=O)c1C; Cc1cc(c(c(c1C)SC[
    C@@H](C(=O)O)N)O)O    		 4,5-dimethylcatechol cysteine
    34631 QO3 1 C20 H21 N3 O4 InChI=1S/C20H21N3O4/c24-1
    6-3-1-2-13-14(16)8-15(20(
    26)27)18(13)23-19(25)12-6
    -7-17(22-10-12)21-9-11-4-
    5-11/h1-3,6-7,10-11,15,18
    ,24H,4-5,8-9H2,(H,21,22)(
    H,23,25)(H,26,27)/t15-,18
    +/m1/s1;
    NMUBYVYZKDCGHF-QAPCUYQASA-N    		 OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3
    ccc(NCC4CC4)nc3; O=C(O)C1Cc2c(cccc2O)C1N
    C(=O)c1cnc(NCC2CC2)cc1; c1cc2c(c(c1)O)C[
    C@H]([C@H]2NC(=O)c3ccc(nc3)NCC4CC4)C(=O)
    O; c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(nc3)NC
    C4CC4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2[CH
    ]1NC(=O)c3ccc(NCC4CC4)nc3    		 (1R,2R)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34632 QO4
    CHEMBL5095043    		 1 C20 H23 F6 N7 O3 InChI=1S/C20H23F6N7O3/c1-
    12(30-14-10-29-31-17(35)1
    6(14)20(24,25)26)11-36-7-
    2-15(34)32-3-5-33(6-4-32)
    18-27-8-13(9-28-18)19(21,
    22)23/h8-10,12H,2-7,11H2,
    1H3,(H2,30,31,35)/t12-/m0
    /s1;
    UQZCQKXJAXKZQH-LBPRGKRZSA-N    		 C[C@@H](COCCC(=O)N1CCN(CC1)c2ncc(cn2)C(F
    )(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F; CC(COCC
    C(=O)N1CCN(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(
    C(=O)NN=C3)C(F)(F)F; C[CH](COCCC(=O)N1CC
    N(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(C(=O)NN=C
    3)C(F)(F)F; C(CC(=O)N1CCN(CC1)c2ncc(C(F)
    (F)F)cn2)OCC(C)NC3=C(C(=O)NN=C3)C(F)(F)F    		 5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2H)-one;
    RBN-2397
    34633 QO5 0 C11 H15 N O4 S InChI=1S/C11H15NO4S/c1-5-
    3-6(2)10(9(14)8(5)13)17-4
    -7(12)11(15)16/h3,7,13-14
    H,4,12H2,1-2H3,(H,15,16)/
    t7-/m0/s1;
    RAYLAPVRHGMZKQ-ZETCQYMHSA-N    		 Cc1cc(C)c(SC[CH](N)C(O)=O)c(O)c1O; Cc1cc
    (C)c(SC[C@H](N)C(O)=O)c(O)c1O; Cc1cc(c(c
    (c1O)O)SC[C@@H](C(=O)O)N)C; Cc1cc(c(c(c1
    O)O)SCC(C(=O)O)N)C    		 3,5-dimethylcatechol cysteine
    34634 QO6
    CHEMBL63607
    ZINC000000128916    		 1 C11 H13 N O InChI=1S/C11H13NO/c1-8(13
    )12-11-6-5-9-3-2-4-10(9)7
    -11/h5-7H,2-4H2,1H3,(H,12
    ,13);
    WOYOJAPRKMBKEU-UHFFFAOYSA-N    		 CC(=O)Nc1ccc2c(c1)CCC2; CC(=O)Nc1ccc2CCC
    c2c1    		 N-(2,3-dihydro-1H-inden-5-yl)acetamide;
    ~{N}-(2,3-dihydro-1~{H}-inden-5-yl)ethanamide
    34635 QO7
    CHEMBL3187723
    DB11967
    ZINC000038460704    		 1 C17 H15 Br F2 N4 O3 InChI=1S/C17H15BrF2N4O3/c
    1-24-8-21-16-13(24)7-10(1
    7(26)23-27-5-4-25)15(14(1
    6)20)22-12-3-2-9(18)6-11(
    12)19/h2-3,6-8,22,25H,4-5
    H2,1H3,(H,23,26);
    ACWZRVQXLIRSDF-UHFFFAOYSA-N    		 Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3F)Br)C(=O)NO
    CCO; Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(cc12)
    C(=O)NOCCO; c1(ccc(cc1F)Br)Nc2c(C(NOCCO)
    =O)cc3c(c2F)ncn3C    		 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
    34636 QO8 0 C11 H17 N O4 S InChI=1S/C11H17NO4S/c1-5-
    3-8(10(14)9(13)6(5)2)17-4
    -7(12)11(15)16/h3,7,11,13
    -16H,4,12H2,1-2H3/t7-/m0/
    s1;
    XKYPIZZJDXSTGC-ZETCQYMHSA-N    		 Cc1cc(c(c(c1C)O)O)SC[C@@H](C(O)O)N; Cc1c
    c(SC[CH](N)C(O)O)c(O)c(O)c1C; Cc1cc(SC[C
    @H](N)C(O)O)c(O)c(O)c1C; Cc1cc(c(c(c1C)O
    )O)SCC(C(O)O)N    		 3,4-dimethylcatechol cysteine
    34637 QO9
    CHEMBL1738875    		 1 C24 H43 N3 O8 S Si2 InChI=1S/C24H43N3O8SSi2/c
    1-15-12-27(21(29)26-19(15
    )28)20-18(34-38(10,11)23(
    5,6)7)24(16(25)14-36(30,3
    1)35-24)17(33-20)13-32-37
    (8,9)22(2,3)4/h12,14,17-1
    8,20H,13,25H2,1-11H3,(H,2
    6,28,29)/t17-,18+,20-,24-
    /m1/s1;
    YMSLYTIPSGCZRM-DSPLJNTKSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@]3([C@
    H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)
    O3)N)O[Si](C)(C)C(C)(C)C; CC1=CN(C(=O)NC
    1=O)C2C(C3(C(O2)CO[Si](C)(C)C(C)(C)C)C(=
    CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C; CC1=
    CN([CH]2O[CH](CO[Si](C)(C)C(C)(C)C)[C]3(
    O[S](=O)(=O)C=C3N)[CH]2O[Si](C)(C)C(C)(C
    )C)C(=O)NC1=O; O=C1C(=CN(C(=O)N1)C3OC(C2
    (OS(=O)(=O)C=C2N)C3O[Si](C(C)(C)C)(C)C)C
    O[Si](C(C)(C)C)(C)C)C; CC1=CN([C@@H]2O[C
    @H](CO[Si](C)(C)C(C)(C)C)[C@@]3(O[S](=O)
    (=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)C(=O
    )NC1=O    		 1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
    34638 QOA
    CHEMBL2107832
    DB14904
    ZINC000038226009    		 1 C15 H15 F I N3 O3 InChI=1S/C15H15FIN3O3/c16
    -12-5-9(17)1-2-13(12)20-1
    4-7-18-4-3-11(14)15(23)19
    -6-10(22)8-21/h1-5,7,10,2
    0-22H,6,8H2,(H,19,23)/t10
    -/m0/s1;
    VIUAUNHCRHHYNE-JTQLQIEISA-N    		 c1cc(c(cc1I)F)Nc2cnccc2C(=O)NCC(CO)O; c1
    cc(c(cc1I)F)Nc2cnccc2C(=O)NC[C@@H](CO)O;
    OC[CH](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F;
    c2(Nc1ccc(cc1F)I)c(C(=O)NCC(O)CO)ccnc2;
    OC[C@@H](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F    		 N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide
    34639 QOB 7 C26 H40 N4 O6 InChI=1S/C26H40N4O6/c1-17
    -12-13-22(33)27-15-14-20(
    32)16-21(25(35)28-17)29-2
    6(36)24(18(2)31)30-23(34)
    11-7-6-10-19-8-4-3-5-9-19
    /h3-5,8-9,17-18,20-21,24,
    31-32H,6-7,10-16H2,1-2H3,
    (H,27,33)(H,28,35)(H,29,3
    6)(H,30,34)/t17-,18+,20-,
    21-,24-/m0/s1;
    WMBRGTCTXHPVLU-KGLBSCIUSA-N    		 C[C@@H](O)[C@H](NC(=O)CCCCc1ccccc1)C(=O)
    N[C@H]2C[C@@H](O)CCNC(=O)CC[C@H](C)NC2=O
    ; CC1CCC(=O)NCCC(CC(C(=O)N1)NC(=O)C(C(C)
    O)NC(=O)CCCCc2ccccc2)O; C[C@H]1CCC(=O)NC
    C[C@@H](C[C@@H](C(=O)N1)NC(=O)[C@H]([C@@
    H](C)O)NC(=O)CCCCc2ccccc2)O; C[CH](O)[CH
    ](NC(=O)CCCCc1ccccc1)C(=O)N[CH]2C[CH](O)
    CCNC(=O)CC[CH](C)NC2=O    		 ~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-phenyl-pentanamide;
    Syrbactin inhibitor;
    HB334
    34640 QOC 1 C20 H16 Cl2 N2 O InChI=1S/C20H16Cl2N2O/c21
    -17-8-7-13(10-18(17)22)16
    -6-3-9-24(20(16)25)19-12-
    23-11-14-4-1-2-5-15(14)19
    /h1-2,4-5,7-8,10-12,16H,3
    ,6,9H2/t16-/m1/s1;
    CJNMPNBDTPWBLB-MRXNPFEDSA-N    		 Clc1ccc(cc1Cl)[CH]2CCCN(C2=O)c3cncc4cccc
    c34; Clc1ccc(cc1Cl)C1CCCN(c2cncc3ccccc23
    )C1=O; c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc
    (c(c4)Cl)Cl; c1ccc2c(c1)cncc2N3CCC[C@@H]
    (C3=O)c4ccc(c(c4)Cl)Cl; Clc1ccc(cc1Cl)[C
    @H]2CCCN(C2=O)c3cncc4ccccc34    		 (3R)-3-(3,4-dichlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one
    34641 QOD 2 C40 H79 N O9 InChI=1S/C40H79NO9/c1-4-5
    -6-7-8-9-10-11-14-17-20-2
    3-26-32(43)28-36(45)41-33
    (30-49-40-39(48)38(47)37(
    46)35(29-42)50-40)34(44)2
    7-24-21-18-15-12-13-16-19
    -22-25-31(2)3/h31-35,37-4
    0,42-44,46-48H,4-30H2,1-3
    H3,(H,41,45)/t32-,33+,34-
    ,35-,37+,38+,39-,40+/m1/s
    1;
    OXDHWVALGDXDDK-OGMOURDSSA-N    		 CCCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO[C@@
    H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)
    [C@@H](CCCCCCCCCCCC(C)C)O)O; CCCCCCCCCCC
    CCC[CH](O)CC(=O)N[CH](CO[CH]1O[CH](CO)[C
    H](O)[CH](O)[CH]1O)[CH](O)CCCCCCCCCCCC(C
    )C; CCCCCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]
    (CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]
    1O)[C@H](O)CCCCCCCCCCCC(C)C; C(C(NC(=O)C
    C(CCCCCCCCCCCCCC)O)C(CCCCCCCCCCCC(C)C)O)
    OC1OC(C(C(C1O)O)O)CO; CCCCCCCCCCCCCCC(CC
    (=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCC
    CCCCC(C)C)O)O    		 (3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxy-15-methylhexadecan-2-yl]-3-hydroxyheptadecanamide
    34642 QOE 8 C24 H36 N4 O6 InChI=1S/C24H36N4O6/c1-15
    -8-10-20(31)25-13-12-18(3
    0)14-19(23(33)26-15)27-24
    (34)22(16(2)29)28-21(32)1
    1-9-17-6-4-3-5-7-17/h3-7,
    15-16,18-19,22,29-30H,8-1
    4H2,1-2H3,(H,25,31)(H,26,
    33)(H,27,34)(H,28,32)/t15
    -,16+,18-,19-,22-/m0/s1;
    MYKWJGODZLZGEA-MHRUYAEQSA-N    		 C[C@H]1CCC(=O)NCC[C@@H](C[C@@H](C(=O)N1)
    NC(=O)[C@H]([C@@H](C)O)NC(=O)CCc2ccccc2)
    O; C[C@@H](O)[C@H](NC(=O)CCc1ccccc1)C(=O
    )N[C@H]2C[C@@H](O)CCNC(=O)CC[C@H](C)NC2=
    O; C[CH](O)[CH](NC(=O)CCc1ccccc1)C(=O)N[
    CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O; CC1C
    CC(=O)NCCC(CC(C(=O)N1)NC(=O)C(C(C)O)NC(=
    O)CCc2ccccc2)O    		 (2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide;
    HB335
    34643 QOF 1 C20 H21 N3 O4 InChI=1S/C20H21N3O4/c24-1
    6-3-1-2-13-14(16)8-15(20(
    26)27)18(13)23-19(25)12-6
    -7-17(22-10-12)21-9-11-4-
    5-11/h1-3,6-7,10-11,15,18
    ,24H,4-5,8-9H2,(H,21,22)(
    H,23,25)(H,26,27)/t15-,18
    +/m0/s1;
    NMUBYVYZKDCGHF-MAUKXSAKSA-N    		 O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc(NCC2CC
    2)cc1; c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=
    O)c3ccc(nc3)NCC4CC4)C(=O)O; c1cc2c(c(c1)
    O)CC(C2NC(=O)c3ccc(nc3)NCC4CC4)C(=O)O; O
    C(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(N
    CC4CC4)nc3; OC(=O)[C@H]1Cc2c(O)cccc2[C@H
    ]1NC(=O)c3ccc(NCC4CC4)nc3    		 (1S,2S)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34644 QOG 3 C6 H11 N5 O3 S2 InChI=1S/C6H11N5O3S2/c1-3
    (2)8-4(12)9-5-10-11-6(15-
    5)16(7,13)14/h3H,1-2H3,(H
    2,7,13,14)(H2,8,9,10,12);
    YLZWSQAIKQWBTO-UHFFFAOYSA-N    		 CC(C)NC(=O)Nc1nnc(s1)S(=O)(=O)N; CC(C)NC
    (=O)Nc1sc(nn1)[S](N)(=O)=O; C(C)(C)NC(=O
    )Nc1sc(S(N)(=O)=O)nn1    		 5-{[(propan-2-yl)carbamoyl]amino}-1,3,4-thiadiazole-2-sulfonamide
    34645 QOH 8 C28 H52 N4 O6 InChI=1S/C28H52N4O6/c1-19
    (2)12-10-8-6-5-7-9-11-13-
    25(36)32-26(21(4)33)28(38
    )31-23-18-22(34)16-17-29-
    24(35)15-14-20(3)30-27(23
    )37/h19-23,26,33-34H,5-18
    H2,1-4H3,(H,29,35)(H,30,3
    7)(H,31,38)(H,32,36)/t20-
    ,21+,22-,23-,26-/m0/s1;
    UIOLVRCVADVWOP-CTVYPFPQSA-N    		 CC1CCC(=O)NCCC(CC(C(=O)N1)NC(=O)C(C(C)O)
    NC(=O)CCCCCCCCCC(C)C)O; CC(C)CCCCCCCCCC(
    =O)N[CH]([CH](C)O)C(=O)N[CH]1C[CH](O)CCN
    C(=O)CC[CH](C)NC1=O; C[C@H]1CCC(=O)NCC[C
    @@H](C[C@@H](C(=O)N1)NC(=O)[C@H]([C@@H](
    C)O)NC(=O)CCCCCCCCCC(C)C)O; CC(C)CCCCCCC
    CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[
    C@@H](O)CCNC(=O)CC[C@H](C)NC1=O    		 11-methyl-~{N}-[(2~{S},3~{R})-1-[[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]dodecanamide;
    Syrbactin inhibitor;
    HB333
    34646 QOI 10 C14 H8 O5 InChI=1S/C14H8O5/c15-6-4-
    8-12(10(17)5-6)14(19)11-7
    (13(8)18)2-1-3-9(11)16/h1
    -5,15-17H;
    VVEKCQAFOLKNKB-UHFFFAOYSA-N    		 c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O; O
    c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1    		 1,3,8-tris(oxidanyl)anthracene-9,10-dione
    34647 QOJ 5 C34 H44 N4 InChI=1S/C34H42N4/c35-33-
    25-15-7-9-19-29(25)37(31-
    21-13-17-27(31)33)23-11-5
    -3-1-2-4-6-12-24-38-30-20
    -10-8-16-26(30)34(36)28-1
    8-14-22-32(28)38/h7-10,15
    -16,19-20,35-36H,1-6,11-1
    4,17-18,21-24H2/p+2;
    MEFIQYBUDHNVHT-UHFFFAOYSA-P    		 Nc1c2CCCc2[n+](CCCCCCCCCC[n+]3c4CCCc4c(N
    )c5ccccc35)c6ccccc16; c1ccc2c(c1)c(c3c([
    n+]2CCCCCCCCCC[n+]4c5ccccc5c(c6c4CCC6)N)
    CCC3)N; Nc1c2ccccc2[n+](CCCCCCCCCC[n+]2c
    3ccccc3c(N)c3CCCc23)c2CCCc12    		 4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium)
    34648 QOK 3 C11 H16 N4 O4 InChI=1S/C11H16N4O4/c1-13
    -9-8(10(16)14(2)11(13)17)
    15(6-12-9)7-19-5-4-18-3/h
    6H,4-5,7H2,1-3H3;
    BSIZPWZVMIVPIN-UHFFFAOYSA-N    		 CN1c2c(n(cn2)COCCOC)C(=O)N(C1=O)C; COCCO
    Cn1cnc2N(C)C(=O)N(C)C(=O)c12    		 7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione
    34649 QOL 0 C14 H16 N2 O5 InChI=1S/C14H16N2O5/c15-1
    0-3-1-2-9-12(21-7-8(5-17)
    6-18)4-11(14(19)20)16-13(
    9)10/h1-4,8,17-18H,5-7,15
    H2,(H,19,20);
    XJOGBGMOAHLDPT-UHFFFAOYSA-N    		 c1cc2c(cc(nc2c(c1)N)C(=O)O)OCC(CO)CO; Nc
    1cccc2c(OCC(CO)CO)cc(nc12)C(O)=O    		 8-azanyl-4-[2-(hydroxymethyl)-3-oxidanyl-propoxy]quinoline-2-carbaldehyde
    34650 QOM
    CHEMBL2103875
    DB08911
    ZINC000043100709    		 4 C26 H23 F I N5 O4 InChI=1S/C26H23FIN5O4/c1-
    13-22-21(23(31(3)24(13)35
    )30-20-10-7-15(28)11-19(2
    0)27)25(36)33(17-8-9-17)2
    6(37)32(22)18-6-4-5-16(12
    -18)29-14(2)34/h4-7,10-12
    ,17,30H,8-9H2,1-3H3,(H,29
    ,34);
    LIRYPHYGHXZJBZ-UHFFFAOYSA-N    		 CC1=C2C(=C(N(C1=O)C)Nc3ccc(cc3F)I)C(=O)N
    (C(=O)N2c4cccc(c4)NC(=O)C)C5CC5; c1c(ccc
    (c1F)NC2=C3C(=C(C)C(N2C)=O)N(C(N(C3=O)C4
    CC4)=O)c5cccc(c5)NC(=O)C)I; CN1C(=O)C(=C
    2N(C(=O)N(C3CC3)C(=O)C2=C1Nc4ccc(I)cc4F)
    c5cccc(NC(C)=O)c5)C    		 Trametinib;
    N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)acetamide
    34651 QON 1 C14 H18 Cl N3 O3 InChI=1S/C14H18ClN3O3/c15
    -8-13(19)18-5-3-10(4-6-18
    )16-14(20)11-7-12(21-17-1
    1)9-1-2-9/h7,9-10H,1-6,8H
    2,(H,16,20);
    OENTXAYVUCLRJQ-UHFFFAOYSA-N    		 ClCC(=O)N1CCC(CC1)NC(=O)c2cc(on2)C3CC3;
    c1c(onc1C(=O)NC2CCN(CC2)C(=O)CCl)C3CC3    		 N-[1-(2-Chloroacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide;
    ~{N}-[1-(2-chloranylethanoyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
    34652 QOO 1 C23 H25 Cl N4 O3 S InChI=1S/C23H25ClN4O3S/c1
    -2-32(30,31)28-9-7-27(8-1
    0-28)20-12-17(11-19(24)14
    -20)13-23(29)26-22-16-25-
    15-18-5-3-4-6-21(18)22/h3
    -6,11-12,14-16H,2,7-10,13
    H2,1H3,(H,26,29);
    FPNVOOOMGSKXIQ-UHFFFAOYSA-N    		 CC[S](=O)(=O)N1CCN(CC1)c2cc(Cl)cc(CC(=O)
    Nc3cncc4ccccc34)c2; CCS(=O)(=O)N1CCN(CC1
    )c2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4; O=
    S(=O)(CC)N1CCN(CC1)c1cc(CC(=O)Nc2cncc3cc
    ccc32)cc(Cl)c1    		 2-{3-chloro-5-[4-(ethanesulfonyl)piperazin-1-yl]phenyl}-N-(isoquinolin-4-yl)acetamide
    34653 QOP
    CHEMBL3348923
    DB15266
    ZINC000043202464    		 4 C17 H12 Cl2 F3 N7 O2 S InChI=1S/C17H12Cl2F3N7O2S
    /c1-6(28-15(31)12-11(19)1
    3(23)27-5-26-12)16-25-4-9
    (32-16)14(30)29-10-2-7(17
    (20,21)22)8(18)3-24-10/h2
    -6H,1H3,(H,28,31)(H2,23,2
    6,27)(H,24,29,30)/t6-/m1/
    s1;
    VWMJHAFYPMOMGF-ZCFIWIBFSA-N    		 C[C@@H](NC(=O)c1ncnc(N)c1Cl)c2sc(cn2)C(=
    O)Nc3cc(c(Cl)cn3)C(F)(F)F; c3(C(NC(c1ncn
    c(c1Cl)N)=O)C)ncc(C(Nc2cc(C(F)(F)F)c(cn2
    )Cl)=O)s3; C[C@H](c1ncc(s1)C(=O)Nc2cc(c(
    cn2)Cl)C(F)(F)F)NC(=O)c3c(c(ncn3)N)Cl; C
    C(c1ncc(s1)C(=O)Nc2cc(c(cn2)Cl)C(F)(F)F)
    NC(=O)c3c(c(ncn3)N)Cl; C[CH](NC(=O)c1ncn
    c(N)c1Cl)c2sc(cn2)C(=O)Nc3cc(c(Cl)cn3)C(
    F)(F)F    		 6-amino-5-chloro-N-[(1R)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide;
    tovorafenib
    34654 QOQ
    CHEMBL4797527    		 4 C18 H19 Cl F2 N6 InChI=1S/C18H19ClF2N6/c1-
    11-5-12(6-16(19)24-11)8-2
    6-4-2-3-13(9-26)15-7-14(1
    7(20)21)25-18-22-10-23-27
    (15)18/h5-7,10,13,17H,2-4
    ,8-9H2,1H3/t13-/m0/s1;
    MSZCFMHHPOAAQM-ZDUSSCGKSA-N    		 Cc1cc(cc(n1)Cl)CN2CCC[C@@H](C2)c3cc(nc4n
    3ncn4)C(F)F; Cc1cc(cc(n1)Cl)CN2CCCC(C2)c
    3cc(nc4n3ncn4)C(F)F; Cc1cc(CN2CCC[C@@H](
    C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1; Cc1cc(
    CN2CCC[CH](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl
    )n1    		 5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
    34655 QOR 1 C20 H22 N4 O5 InChI=1S/C20H22N4O5/c25-1
    6-3-1-2-12-13(16)8-14(20(
    27)28)18(12)24-19(26)15-9
    -22-17(10-21-15)23-11-4-6
    -29-7-5-11/h1-3,9-11,14,1
    8,25H,4-8H2,(H,22,23)(H,2
    4,26)(H,27,28)/t14-,18+/m
    1/s1;
    QXKJWZYTSHGWOC-KDOFPFPSSA-N    		 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3cnc(
    NC4CCOCC4)cn3; c1cc2c(c(c1)O)CC(C2NC(=O)
    c3cnc(cn3)NC4CCOCC4)C(=O)O; c1cc2c(c(c1)
    O)C[C@H]([C@H]2NC(=O)c3cnc(cn3)NC4CCOCC4
    )C(=O)O; OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]
    1NC(=O)c3cnc(NC4CCOCC4)cn3; O=C(O)C1Cc2c
    (cccc2O)C1NC(=O)c1ncc(nc1)NC1CCOCC1    		 (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid
    34656 QOS
    ZINC000014448309    		 2 C6 H8 N2 O InChI=1S/C6H8N2O/c1-4-3-7
    -6(9)5(2)8-4/h3H,1-2H3,(H
    ,7,9);
    AJYKJVCIKQEVCF-UHFFFAOYSA-N    		 C1=C(N=C(C)C(N1)=O)C; CC1=CNC(=O)C(=N1)C 3,5-dimethylpyrazin-2(1H)-one
    34657 QOT 9 C16 H12 O5 InChI=1S/C16H12O5/c1-20-8
    -6-10-13(11(17)7-8)16(19)
    14-9(15(10)18)4-3-5-12(14
    )21-2/h3-7,17H,1-2H3;
    GAFPZYFLMZLWCQ-UHFFFAOYSA-N    		 COc1cccc2c1C(=O)c3c(cc(cc3O)OC)C2=O; COc
    1cc(O)c2C(=O)c3c(OC)cccc3C(=O)c2c1    		 3,8-dimethoxy-1-oxidanyl-anthracene-9,10-dione
    34658 QOU 1 C22 H22 Cl N3 O2 InChI=1S/C22H22ClN3O2/c1-
    28-11-9-22(8-10-25-19-7-6
    -16(23)12-18(19)22)21(27)
    26-20-14-24-13-15-4-2-3-5
    -17(15)20/h2-7,12-14,25H,
    8-11H2,1H3,(H,26,27)/t22-
    /m0/s1;
    KPHTXNLGFDQMPU-QFIPXVFZSA-N    		 Clc1ccc2NCCC(CCOC)(c2c1)C(=O)Nc1cncc2ccc
    cc21; COCCC1(CCNc2c1cc(cc2)Cl)C(=O)Nc3cn
    cc4c3cccc4; COCC[C@]1(CCNc2ccc(Cl)cc12)C
    (=O)Nc3cncc4ccccc34; COCC[C@]1(CCNc2c1cc
    (cc2)Cl)C(=O)Nc3cncc4c3cccc4; COCC[C]1(C
    CNc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-(2-methoxyethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
    34659 QOV 6 C14 H13 Cl N4 O3 S InChI=1S/C14H13ClN4O3S/c1
    -9-16-14-11(4-3-7-19(14)1
    7-9)18-23(20,21)13-8-10(1
    5)5-6-12(13)22-2/h3-8,18H
    ,1-2H3;
    HLRMNXITZQAUIH-UHFFFAOYSA-N    		 Cc1nc2c(cccn2n1)NS(=O)(=O)c3cc(ccc3OC)Cl
    ; n12cccc(c1nc(n2)C)NS(c3c(OC)ccc(Cl)c3)
    (=O)=O; COc1ccc(Cl)cc1[S](=O)(=O)Nc2cccn
    3nc(C)nc23    		 5-chloro-2-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
    34660 QOX
    CHEMBL189783
    ZINC000000157019    		 2 C9 H7 N O InChI=1S/C9H7NO/c11-10-7-
    3-5-8-4-1-2-6-9(8)10/h1-7
    H;
    GIIWGCBLYNDKBO-UHFFFAOYSA-N    		 [O-][n+]1cccc2ccccc12; [O-][n+]1cccc2ccc
    cc21; c1ccc2c(c1)ccc[n+]2[O-]    		 1-oxo-1lambda~5~-quinoline
    34661 QOY
    ZINC000097944637    		 6 C13 H11 Cl N4 O3 S InChI=1S/C13H11ClN4O3S/c1
    -21-11-5-4-9(14)7-12(11)2
    2(19,20)17-10-3-2-6-18-13
    (10)15-8-16-18/h2-8,17H,1
    H3;
    VLSIKQJXWTXQPQ-UHFFFAOYSA-N    		 COc1ccc(Cl)cc1[S](=O)(=O)Nc2cccn3ncnc23;
    COc1ccc(cc1S(=O)(=O)Nc2cccn3c2ncn3)Cl;
    n21cccc(c1ncn2)NS(=O)(c3c(OC)ccc(Cl)c3)=
    O    		 5-chloro-2-methoxy-N-([1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
    34662 QOZ
    CHEMBL4091108    		 2 C25 H28 N4 O3 S InChI=1S/C25H28N4O3S/c26-
    33(31,32)23-13-11-22(12-1
    4-23)27-24(30)19-28-15-17
    -29(18-16-28)25(20-7-3-1-
    4-8-20)21-9-5-2-6-10-21/h
    1-14,25H,15-19H2,(H,27,30
    )(H2,26,31,32);
    MZCJQCUNQFZSCL-UHFFFAOYSA-N    		 c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CC(=O)Nc4
    ccc(cc4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(NC
    (=O)CN2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1    		 2-[4-(diphenylmethyl)piperazin-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide
    34663 QP0 1 C20 H17 Cl N2 O2 InChI=1S/C20H17ClN2O2/c1-
    12-11-25-18-7-6-14(21)8-1
    6(18)19(12)20(24)23-17-10
    -22-9-13-4-2-3-5-15(13)17
    /h2-10,12,19H,11H2,1H3,(H
    ,23,24)/t12-,19+/m0/s1;
    SGXOKACJPFKOBB-HXPMCKFVSA-N    		 Clc1ccc2OCC(C)C(c2c1)C(=O)Nc1cncc2ccccc2
    1; C[CH]1COc2ccc(Cl)cc2[CH]1C(=O)Nc3cncc
    4ccccc34; CC1COc2ccc(cc2C1C(=O)Nc3cncc4c
    3cccc4)Cl; C[C@H]1COc2ccc(Cl)cc2[C@@H]1C
    (=O)Nc3cncc4ccccc34; C[C@H]1COc2ccc(cc2[
    C@@H]1C(=O)Nc3cncc4c3cccc4)Cl    		 (3R,4R)-6-chloro-N-(isoquinolin-4-yl)-3-methyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34664 QP1 5 C27 H28 F N5 O3 S InChI=1S/C27H28FN5O3S/c1-
    4-24(34)30-20-9-10-22(36-
    3)21(16-20)31-23-15-18(11
    -12-29-23)26-25(17-5-7-19
    (28)8-6-17)32-27(33-26)37
    -14-13-35-2/h5-12,15-16H,
    4,13-14H2,1-3H3,(H,29,31)
    (H,30,34)(H,32,33);
    ROSRKSKXAAIZOG-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c(SC
    COC)nc3c4ccc(F)cc4)c1; c1c(ccc(c1)F)c4c(
    c3cc(Nc2cc(ccc2OC)NC(CC)=O)ncc3)nc(SCCOC
    )n4; CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(n
    c([nH]3)SCCOC)c4ccc(cc4)F)OC    		 N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide
    34665 QP2 1 C16 H28 N4 O7 S InChI=1S/C16H28N4O7S/c1-6
    -11(10(7(2)21)14(22)23)20
    -12(15(24)25)13(6)28-9-3-
    8(18-5-9)4-19-16(17,26)27
    /h6-11,18-21,26-27H,3-5,1
    7H2,1-2H3,(H,22,23)(H,24,
    25)/t6-,7-,8+,9+,10-,11-/
    m1/s1;
    VAWRCDOEVLBCMW-VFZPANTDSA-N    		 C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C
    NC(N)(O)O)C(=O)O)[C@@H]([C@@H](C)O)C(=O)
    O; CC1C(NC(=C1SC2CC(NC2)CNC(N)(O)O)C(=O)
    O)C(C(C)O)C(=O)O; C[CH](O)[CH]([CH]1NC(=
    C(S[CH]2CN[CH](CNC(N)(O)O)C2)[CH]1C)C(O)
    =O)C(O)=O; C[C@@H](O)[C@H]([C@@H]1NC(=C(
    S[C@@H]2CN[C@H](CNC(N)(O)O)C2)[C@@H]1C)C
    (O)=O)C(O)=O    		 (4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid;
    hydrolyzed doripenem
    34666 QP3
    ZINC000005812873    		 4 C16 H12 O5 InChI=1S/C16H12O5/c1-20-8
    -6-10-14(12(7-8)21-2)16(1
    9)13-9(15(10)18)4-3-5-11(
    13)17/h3-7,17H,1-2H3;
    MCHNUYTWURIGNT-UHFFFAOYSA-N    		 COc1cc2c(c(c1)OC)C(=O)c3c(cccc3O)C2=O; C
    Oc1cc(OC)c2C(=O)c3c(O)cccc3C(=O)c2c1    		 1,3-dimethoxy-8-oxidanyl-anthracene-9,10-dione
    34667 QP4 4 C26 H23 F N4 O InChI=1S/C26H23FN4O/c1-32
    -15-5-8-23-30-24(18-9-11-
    19(27)12-10-18)25(31-23)2
    0-13-14-28-26-21(20)16-22
    (29-26)17-6-3-2-4-7-17/h2
    -4,6-7,9-14H,5,8,15-16H2,
    1H3,(H,30,31);
    BKRUSMUGNCVGIH-UHFFFAOYSA-N    		 COCCCc1[nH]c(c2ccnc3N=C(Cc23)c4ccccc4)c(
    n1)c5ccc(F)cc5; c5(CCCOC)nc(c3c2CC(c1ccc
    cc1)=Nc2ncc3)c(c4ccc(cc4)F)n5; COCCCc1[n
    H]c(c(n1)c2ccc(cc2)F)c3ccnc4c3CC(=N4)c5c
    cccc5    		 4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine
    34668 QP6 4 C20 H16 F2 N2 O3 InChI=1S/C20H16F2N2O3/c1-
    26-20(6-7-27-18-15(20)8-1
    3(21)9-16(18)22)19(25)24-
    17-11-23-10-12-4-2-3-5-14
    (12)17/h2-5,8-11H,6-7H2,1
    H3,(H,24,25)/t20-/m0/s1;
    RMXNRMBUTBCRQX-FQEVSTJZSA-N    		 CO[C@]1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3
    cccc4; COC1(CCOc2c1cc(cc2F)F)C(=O)Nc3cnc
    c4c3cccc4; CO[C]1(CCOc2c(F)cc(F)cc12)C(=
    O)Nc3cncc4ccccc34; CO[C@]1(CCOc2c(F)cc(F
    )cc12)C(=O)Nc3cncc4ccccc34; Fc1cc(F)c2OC
    CC(OC)(c2c1)C(=O)Nc1cncc2ccccc21    		 (4S)-6,8-difluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34669 QP7
    CHEMBL4101719    		 4 C25 H21 F N4 O InChI=1S/C25H21FN4O/c26-1
    8-10-8-17(9-11-18)23-24(3
    0-22(29-23)7-4-14-31)19-1
    2-13-27-25-20(19)15-21(28
    -25)16-5-2-1-3-6-16/h1-3,
    5-6,8-13,15,31H,4,7,14H2,
    (H,27,28)(H,29,30);
    HLKIWJNLTMGQET-UHFFFAOYSA-N    		 c5(nc(c1ccc(cc1)F)c(c4c2c(nc(c2)c3ccccc3
    )ncc4)n5)CCCO; OCCCc1[nH]c(c2ccnc3[nH]c(
    cc23)c4ccccc4)c(n1)c5ccc(F)cc5; c1ccc(cc
    1)c2cc3c(ccnc3[nH]2)c4c(nc([nH]4)CCCO)c5
    ccc(cc5)F    		 3-[4-(4-fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]propan-1-ol
    34670 QP8
    CHEMBL4780617    		 1 C19 H25 N5 O3 InChI=1S/C19H25N5O3/c1-19
    (2,3)27-18(26)24-10-8-23(
    9-11-24)15-12-14(21-22-17
    (15)20)13-6-4-5-7-16(13)2
    5/h4-7,12,25H,8-11H2,1-3H
    3,(H2,20,22);
    AQTNUGRRZDRZIA-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)N1CCN(CC1)c2cc(nnc2N)c3ccc
    cc3O    		 tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate;
    ~{tert}-butyl 4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate
    34671 QP9 1 C20 H22 N4 O5 InChI=1S/C20H22N4O5/c25-1
    6-3-1-2-12-13(16)8-14(20(
    27)28)18(12)24-19(26)15-9
    -22-17(10-21-15)23-11-4-6
    -29-7-5-11/h1-3,9-11,14,1
    8,25H,4-8H2,(H,22,23)(H,2
    4,26)(H,27,28)/t14-,18+/m
    0/s1;
    QXKJWZYTSHGWOC-KBXCAEBGSA-N    		 OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3cn
    c(NC4CCOCC4)cn3; OC(=O)[CH]1Cc2c(O)cccc2
    [CH]1NC(=O)c3cnc(NC4CCOCC4)cn3; c1cc2c(c
    (c1)O)C[C@@H]([C@@H]2NC(=O)c3cnc(cn3)NC4
    CCOCC4)C(=O)O; c1cc2c(c(c1)O)CC(C2NC(=O)
    c3cnc(cn3)NC4CCOCC4)C(=O)O; O=C(O)C1Cc2c
    (cccc2O)C1NC(=O)c1ncc(nc1)NC1CCOCC1    		 (1S,2S)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid
    34672 QPA
    ZINC000098209337    		 0 C6 H12 N O8 P S InChI=1S/C6H12NO8PS/c1-6(
    5(10)11,15-16(12,13)14)17
    -2-3(7)4(8)9/h3H,2,7H2,1H
    3,(H,8,9)(H,10,11)(H2,12,
    13,14)/t3-,6-/m0/s1;
    SOTXSLHXKDYAQY-DZSWIPIPSA-N    		 C[C](O[P](O)(O)=O)(SC[CH](N)C(O)=O)C(O)=
    O; O=C(O)C(OP(=O)(O)O)(SCC(C(=O)O)N)C; C
    C(C(=O)O)(OP(=O)(O)O)SCC(C(=O)O)N; C[C@]
    (O[P](O)(O)=O)(SC[C@H](N)C(O)=O)C(O)=O;
    C[C@](C(=O)O)(OP(=O)(O)O)SC[C@@H](C(=O)O
    )N    		 S-[(1S)-1-carboxy-1-(phosphonooxy)ethyl]-L-cysteine
    34673 QPB 1 C11 H12 O3 InChI=1S/C11H12O3/c1-8(11
    (13)14-2)7-9-3-5-10(12)6-
    4-9/h3-7,12H,1-2H3/b8-7-;
    CPKCCIUDOPJZSI-FPLPWBNLSA-N    		 COC(=O)C(C)=Cc1ccc(O)cc1; C/C(=C/c1ccc(c
    c1)O)/C(=O)OC; COC(=O)\C(C)=C/c1ccc(O)cc
    1; CC(=Cc1ccc(cc1)O)C(=O)OC    		 methyl (~{Z})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoate
    34674 QPC
    CHEMBL2442472
    ZINC000095920976    		 2 C24 H27 N5 O2 InChI=1S/C24H27N5O2/c1-24
    (2,3)15-27-20(30)13-16-9-
    11-18(12-10-16)28-23-19(2
    1(25)31)14-26-22(29-23)17
    -7-5-4-6-8-17/h4-12,14H,1
    3,15H2,1-3H3,(H2,25,31)(H
    ,27,30)(H,26,28,29);
    FTPBVAQEKZTHST-UHFFFAOYSA-N    		 CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(ncc2C(N)=O)c
    3ccccc3)cc1; CC(C)(C)CNC(=O)Cc1ccc(cc1)N
    c2c(cnc(n2)c3ccccc3)C(=O)N; O=C(NCC(C)(C
    )C)Cc1ccc(cc1)Nc2nc(ncc2C(=O)N)c3ccccc3    		 4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)amino]-2-phenylpyrimidine-5-carboxamide
    34675 QPD
    ZINC000026224086    		 1 C17 H16 N4 O2 InChI=1S/C17H16N4O2/c18-1
    6(22)15(11-6-2-1-3-7-11)2
    0-21-17(23)13-10-19-14-9-
    5-4-8-12(13)14/h1-10,15,1
    9-20H,(H2,18,22)(H,21,23)
    /t15-/m1/s1;
    WSPHGVLLBKLDEN-OAHLLOKOSA-N    		 NC(=O)[C@H](NNC(=O)c1c[nH]c2ccccc12)c3cc
    ccc3; NC(=O)[CH](NNC(=O)c1c[nH]c2ccccc12
    )c3ccccc3; c1ccc(cc1)[C@H](C(=O)N)NNC(=O
    )c2c[nH]c3c2cccc3; c2ccc3ncc(C(=O)NNC(c1
    ccccc1)C(=O)N)c3c2; c1ccc(cc1)C(C(=O)N)N
    NC(=O)c2c[nH]c3c2cccc3    		 (2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide
    34676 QPE
    ZINC000001707194    		 1 C11 H12 O2 InChI=1S/C11H12O2/c1-9(11
    (12)13-2)8-10-6-4-3-5-7-1
    0/h3-8H,1-2H3/b9-8-;
    QILOUBBQVGUFNG-HJWRWDBZSA-N    		 CC(=Cc1ccccc1)C(=O)OC; C/C(=C/c1ccccc1)/
    C(=O)OC; COC(=O)\C(C)=C/c1ccccc1; COC(=O
    )C(C)=Cc1ccccc1    		 methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate
    34677 QPF 8 C15 H10 O5 InChI=1S/C15H10O5/c1-20-1
    1-6-7(16)5-9-13(11)15(19)
    12-8(14(9)18)3-2-4-10(12)
    17/h2-6,16-17H,1H3;
    MKPXKUVNBNOJOI-UHFFFAOYSA-N    		 COc1cc(cc2c1C(=O)c3c(cccc3O)C2=O)O; COc1
    cc(O)cc2C(=O)c3cccc(O)c3C(=O)c12    		 1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione
    34678 QPH
    ZINC000082056149    		 0 C10 H11 N O3 InChI=1S/C10H11NO3/c12-7-
    11-9(10(13)14)6-8-4-2-1-3
    -5-8/h1-5,7,9H,6H2,(H,11,
    12)(H,13,14)/t9-/m0/s1;
    NSTPXGARCQOSAU-VIFPVBQESA-N    		 c1ccc(cc1)CC(C(=O)O)NC=O; c1ccc(cc1)C[C@
    @H](C(=O)O)NC=O; OC(=O)[CH](Cc1ccccc1)NC
    =O; OC(=O)[C@H](Cc1ccccc1)NC=O; O=C(O)C(
    NC=O)Cc1ccccc1    		 N-formyl-L-phenylalanine
    34679 QPI 6 C10 H8 O2 InChI=1S/C10H8O2/c11-8-5-
    7-3-1-2-4-9(7)10(12)6-8/h
    1-6,11-12H;
    XOOMNEFVDUTJPP-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(cc2O)O; Oc1cc(O)c2ccccc2c1 naphthalene-1,3-diol;
    1,3-Dihydroxynaphthalene
    34680 QPJ 11 C5 H14 O10 P2 InChI=1S/C5H14O10P2/c6-2-
    1-5(15-17(11,12)13)4(7)3-
    14-16(8,9)10/h4-7H,1-3H2,
    (H2,8,9,10)(H2,11,12,13)/
    t4-,5+/m1/s1;
    BUWHXMOYXFBKFR-UHNVWZDZSA-N    		 C(CO)C(C(COP(=O)(O)O)O)OP(=O)(O)O; P(O)(
    O)(OCC(O)C(CCO)OP(O)(O)=O)=O; C(CO)[C@@H
    ]([C@@H](COP(=O)(O)O)O)OP(=O)(O)O; OCC[C
    H](O[P](O)(O)=O)[CH](O)CO[P](O)(O)=O; OC
    C[C@H](O[P](O)(O)=O)[C@H](O)CO[P](O)(O)=
    O    		 2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol
    34681 QPK
    ZINC000002381671    		 1 C6 H3 Cl F2 O InChI=1S/C6H3ClF2O/c7-3-1
    -2-4(8)6(10)5(3)9/h1-2,10
    H;
    CCLYWHXHYLQWQK-UHFFFAOYSA-N    		 c1cc(c(c(c1F)O)F)Cl; Oc1c(F)ccc(Cl)c1F 3-chloranyl-2,6-bis(fluoranyl)phenol
    34682 QPL 1 C19 H17 N3 O5 InChI=1S/C19H17N3O5/c23-8
    -16-20-13-5-4-9(6-14(13)2
    1-16)18(25)22-17-10-2-1-3
    -15(24)11(10)7-12(17)19(2
    6)27/h1-6,12,17,23-24H,7-
    8H2,(H,20,21)(H,22,25)(H,
    26,27)/t12-,17+/m1/s1;
    CXHYRAPCOSLYMC-PXAZEXFGSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)nc([
    nH]4)CO)C(=O)O; OCc1[nH]c2ccc(cc2n1)C(=O
    )N[CH]3[CH](Cc4c(O)cccc34)C(O)=O; OCc1[n
    H]c2ccc(cc2n1)C(=O)N[C@@H]3[C@@H](Cc4c(O
    )cccc34)C(O)=O; O=C(O)C1Cc2c(cccc2O)C1NC
    (=O)c1cc2nc(CO)[NH]c2cc1; c1cc2c(c(c1)O)
    C[C@H]([C@H]2NC(=O)c3ccc4c(c3)nc([nH]4)C
    O)C(=O)O    		 (1R,2R)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid
    34683 QPM 2 C9 H19 N2 O InChI=1S/C9H19N2O/c1-8(2)
    5-7(10)6-9(3,4)11(8)12/h7
    H,5-6,10H2,1-4H3/q-1;
    RJXZKBIIOCNSSQ-UHFFFAOYSA-N    		 N1([O-])C(C)(C)CC(CC1(C)C)N; CC1(C)CC(N)
    CC(C)(C)N1[O-]; CC1(CC(CC(N1[O-])(C)C)N)
    C    		 4-amino-2,2,6,6-tetramethylpiperidin-1-ol;
    4-Amino-TEMPO
    34684 QPN
    CHEMBL4853862    		 2 C15 H16 F N3 O InChI=1S/C15H16FN3O/c1-2-
    15(20)18-7-6-14-11(10-18)
    9-17-19(14)13-5-3-4-12(16
    )8-13/h3-5,8-9H,2,6-7,10H
    2,1H3;
    PBPQRCMCEYVHIP-UHFFFAOYSA-N    		 CCC(=O)N1CCc2c(cnn2c3cccc(c3)F)C1; CCC(=
    O)N1CCc2n(ncc2C1)c3cccc(F)c3    		 1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
    34685 QPO 8 C15 H10 O5 InChI=1S/C15H10O5/c1-20-7
    -5-9-13(11(17)6-7)15(19)1
    2-8(14(9)18)3-2-4-10(12)1
    6/h2-6,16-17H,1H3;
    ZMPLLBBFALVVAF-UHFFFAOYSA-N    		 COc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1; CO
    c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2=O    		 3-methoxy-1,8-bis(oxidanyl)anthracene-9,10-dione
    34686 QPP
    CHEMBL359482
    DB08454
    ZINC000016052235    		 2 C18 H15 N5 InChI=1S/C18H15N5/c1-12-1
    1-16(23-22-12)20-18-14-9-
    5-6-10-15(14)19-17(21-18)
    13-7-3-2-4-8-13/h2-11H,1H
    3,(H2,19,20,21,22,23);
    JYCUVOXSZBECAY-UHFFFAOYSA-N    		 Cc1cc(n[nH]1)Nc2c3ccccc3nc(n2)c4ccccc4;
    Cc1[nH]nc(Nc2nc(nc3ccccc23)c4ccccc4)c1;
    n2c(Nc1nnc(c1)C)c4ccccc4nc2c3ccccc3    		 N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE;
    5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
    34687 QPQ 1 C20 H16 Cl F N2 O3 InChI=1S/C20H16ClFN2O3/c1
    -26-20(6-7-27-18-9-16(22)
    15(21)8-14(18)20)19(25)24
    -17-11-23-10-12-4-2-3-5-1
    3(12)17/h2-5,8-11H,6-7H2,
    1H3,(H,24,25)/t20-/m0/s1;
    FBLHAFJQTKYFLC-FQEVSTJZSA-N    		 CO[C@]1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc
    4c3cccc4; CO[C]1(CCOc2cc(F)c(Cl)cc12)C(=
    O)Nc3cncc4ccccc34; Clc1cc2c(cc1F)OCCC2(O
    C)C(=O)Nc1cncc2ccccc21; CO[C@]1(CCOc2cc(
    F)c(Cl)cc12)C(=O)Nc3cncc4ccccc34; COC1(C
    COc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4    		 (4S)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34688 QPR
    CHEMBL4068840
    ZINC000001400602    		 2 C11 H11 N O InChI=1S/C11H11NO/c1-8(13
    )10-7-12(2)11-6-4-3-5-9(1
    0)11/h3-7H,1-2H3;
    HYLFRICFKVJJOZ-UHFFFAOYSA-N    		 Cn1cc(C(C)=O)c2ccccc12; CC(=O)c1cn(c2c1c
    ccc2)C    		 1-(1-methylindol-3-yl)ethanone
    34689 QPS 0 C25 H43 N O18 InChI=1S/C25H43NO18/c1-6-
    11(26-8-2-7(3-27)12(30)15
    (33)13(8)31)14(32)19(37)2
    4(40-6)43-22-10(5-29)42-2
    5(20(38)17(22)35)44-21-9(
    4-28)41-23(39)18(36)16(21
    )34/h2,6,8-39H,3-5H2,1H3/
    t6-,8+,9-,10-,11-,12-,13+
    ,14+,15+,16-,17-,18-,19-,
    20-,21-,22-,23-,24-,25-/m
    1/s1;
    XUFXOAAUWZOOIT-SXARVLRPSA-N    		 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C
    @H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[
    C@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H
    ]1N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O
    ; C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[
    C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C
    @@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)
    CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O
    )O)CO; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3
    C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)
    O)O)CO; C[CH]1O[CH](O[CH]2[CH](O)[CH](O)
    [CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O
    )O[CH]3CO)[CH](O)[CH](O)[CH]1N[CH]4C=C(C
    O)[CH](O)[CH](O)[CH]4O; O(C1C(OC(O)C(O)C
    1O)CO)C4OC(C(OC3OC(C)C(NC2C=C(CO)C(O)C(O
    )C2O)C(O)C3O)C(O)C4O)CO    		 BETA-ACARBOSE;
    4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4) -alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
    34690 QPT 16 C6 H12 N2 O4 Pt InChI=1S/C6H8O4.2H3N.Pt/c
    7-4(8)6(5(9)10)2-1-3-6;;;
    /h1-3H2,(H,7,8)(H,9,10);2
    *1H3;/q;;;+4/p-2;
    BHKICZDKIIDMNR-UHFFFAOYSA-L    		 C1CC2(C1)C(=O)O[Pt](OC2=O)([NH3+])[NH3+]
    ; N|[Pt]1(|N)OC(=O)C2(CCC2)C(=O)O1    		 carboplatin
    34691 QPU
    ZINC000064497509    		 4 C19 H35 N O12 InChI=1S/C19H35NO12/c1-5-
    11(23)10(15(27)16(28)12(5
    )24)20-9-6(2)31-19(17(29)
    14(9)26)32-18-8(3-21)30-4
    -7(22)13(18)25/h5-29H,3-4
    H2,1-2H3/t5-,6+,7-,8+,9+,
    10-,11+,12+,13+,14-,15-,1
    6-,17+,18+,19+/m0/s1;
    NJMZSGBZXMLUCS-JMXNYNASSA-N    		 O(C1C(OCC(O)C1O)CO)C3OC(C(NC2C(O)C(C)C(O
    )C(O)C2O)C(O)C3O)C; C[C@H]1O[C@H](O[C@H]
    2[C@H](O)[C@@H](O)CO[C@@H]2CO)[C@H](O)[C
    @@H](O)[C@@H]1N[C@H]3[C@H](O)[C@H](C)[C@
    @H](O)[C@H](O)[C@H]3O; CC1C(C(C(C(C1O)O)
    O)NC2C(OC(C(C2O)O)OC3C(OCC(C3O)O)CO)C)O;
    CC1[C@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O
    )O)N[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)
    O)O[C@@H]3[C@H](OC[C@@H]([C@H]3O)O)CO)C)
    O; C[CH]1O[CH](O[CH]2[CH](O)[CH](O)CO[CH
    ]2CO)[CH](O)[CH](O)[CH]1N[CH]3[CH](O)[CH
    ](C)[CH](O)[CH](O)[CH]3O    		 1,5-anhydro-4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methylcyclohexyl]amino}-alpha-D-glucopyranosyl)-D-glucitol
    34692 QPV
    CHEMBL4636709    		 2 C21 H23 Cl N2 O2 InChI=1S/C21H23ClN2O2/c1-
    2-13-23-20(26)21(11-4-12-
    21)16-7-9-18(10-8-16)24-1
    9(25)15-5-3-6-17(22)14-15
    /h3,5-10,14H,2,4,11-13H2,
    1H3,(H,23,26)(H,24,25);
    UIZYWUYIFDOVIY-UHFFFAOYSA-N    		 C(C3(c1ccc(cc1)NC(c2cccc(c2)Cl)=O)CCC3)(
    NCCC)=O; CCCNC(=O)C1(CCC1)c2ccc(cc2)NC(=
    O)c3cccc(c3)Cl; CCCNC(=O)C1(CCC1)c2ccc(N
    C(=O)c3cccc(Cl)c3)cc2    		 3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide
    34693 QPW 1 C24 H28 Cl N3 O4 InChI=1S/C24H28ClN3O4/c1-
    3-8-28(14-17-7-9-31-15-17
    )23(29)18-11-20-22(21(12-
    18)30-2)32-24(27-20)26-13
    -16-5-4-6-19(25)10-16/h4-
    6,10-12,17H,3,7-9,13-15H2
    ,1-2H3,(H,26,27)/t17-/m0/
    s1;
    RYXSWCUDMULFML-KRWDZBQOSA-N    		 CCCN(C[CH]1CCOC1)C(=O)c2cc(OC)c3oc(NCc4c
    ccc(Cl)c4)nc3c2; CCCN(CC1CCOC1)C(=O)c2cc
    3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl; CCCN(C[
    C@@H]1CCOC1)C(=O)c2cc3c(c(c2)OC)oc(n3)NC
    c4cccc(c4)Cl; CCCN(C[C@@H]1CCOC1)C(=O)c2
    cc(OC)c3oc(NCc4cccc(Cl)c4)nc3c2    		 2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide
    34694 QPX 2 C19 H17 N3 O5 InChI=1S/C19H17N3O5/c23-8
    -16-20-13-5-4-9(6-14(13)2
    1-16)18(25)22-17-10-2-1-3
    -15(24)11(10)7-12(17)19(2
    6)27/h1-6,12,17,23-24H,7-
    8H2,(H,20,21)(H,22,25)(H,
    26,27)/t12-,17+/m0/s1;
    CXHYRAPCOSLYMC-YVEFUNNKSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)nc([
    nH]4)CO)C(=O)O; OCc1[nH]c2ccc(cc2n1)C(=O
    )N[CH]3[CH](Cc4c(O)cccc34)C(O)=O; O=C(O)
    C1Cc2c(cccc2O)C1NC(=O)c1cc2nc(CO)[NH]c2c
    c1; c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c
    3ccc4c(c3)nc([nH]4)CO)C(=O)O; OCc1[nH]c2
    ccc(cc2n1)C(=O)N[C@H]3[C@H](Cc4c(O)cccc3
    4)C(O)=O    		 (1S,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid
    34695 QPY 2 C24 H25 N9 O5 InChI=1S/C24H25N9O5/c25-1
    9-17-21(28-12-27-19)32(13
    -29-17)10-8-26-22(35)16-1
    8(34)23(36)31-20(30-16)15
    -7-4-9-33(15)24(37)38-11-
    14-5-2-1-3-6-14/h1-3,5-6,
    12-13,15,34H,4,7-11H2,(H,
    26,35)(H2,25,27,28)(H,30,
    31,36)/t15-/m0/s1;
    GEKIERMMQOYZBF-HNNXBMFYSA-N    		 Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)[CH
    ]4CCCN4C(=O)OCc5ccccc5)cnc12; Nc1ncnc2n(
    CCNC(=O)C3=C(O)C(=O)NC(=N3)[C@@H]4CCCN4C
    (=O)OCc5ccccc5)cnc12; C(c1ccccc1)OC(N5C(
    C=4NC(=O)C(O)=C(C(=O)NCCn3cnc2c(ncnc23)N
    )N=4)CCC5)=O; c1ccc(cc1)COC(=O)N2CCCC2C3
    =NC(=C(C(=O)N3)O)C(=O)NCCn4cnc5c4ncnc5N;
    c1ccc(cc1)COC(=O)N2CCC[C@H]2C3=NC(=C(C(
    =O)N3)O)C(=O)NCCn4cnc5c4ncnc5N    		 benzyl (2S)-2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)pyrrolidine-1-carboxylate
    34696 QPZ
    ZINC000004742974    		 2 C18 H18 N2 O3 S InChI=1S/C18H18N2O3S/c1-1
    3-10-18(21)20(2)17-9-8-15
    (11-16(13)17)24(22,23)19-
    12-14-6-4-3-5-7-14/h3-11,
    19H,12H2,1-2H3;
    KBXRBUMRPUNHEH-UHFFFAOYSA-N    		 CN1C(=O)C=C(C)c2cc(ccc12)[S](=O)(=O)NCc3
    ccccc3; CC1=CC(=O)N(c2c1cc(cc2)S(=O)(=O)
    NCc3ccccc3)C    		 1,4-dimethyl-2-oxidanylidene-~{N}-(phenylmethyl)quinoline-6-sulfonamide
    34697 QQ0 1 C10 H13 N O3 S2 InChI=1S/C10H13NO3S2/c1-1
    1(6-7-15)16(13,14)10-4-2-
    9(8-12)3-5-10/h2-5,8,15H,
    6-7H2,1H3;
    KNWFTJYSHVWZRU-UHFFFAOYSA-N    		 CN(CCS)S(=O)(=O)c1ccc(cc1)C=O; CN(CCS)[S
    ](=O)(=O)c1ccc(C=O)cc1    		 4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzenesulfonamide
    34698 QQ1
    CHEMBL1079589
    ZINC000038625904    		 1 C21 H22 N6 S InChI=1S/C21H22N6S/c22-19
    -17-20(24-12-23-19)28-21(
    26-17)18-16(15-9-5-2-6-10
    -15)25-13-27(18)11-14-7-3
    -1-4-8-14/h2,5-6,9-10,12-
    14H,1,3-4,7-8,11H2,(H2,22
    ,23,24);
    FACMGTJQTMTYEF-UHFFFAOYSA-N    		 n1c(c2nc(sc2nc1)c3c(ncn3CC4CCCCC4)c5cccc
    c5)N; c1ccc(cc1)c2c(n(cn2)CC3CCCCC3)c4nc
    5c(ncnc5s4)N; Nc1ncnc2sc(nc12)c3n(CC4CCC
    CC4)cnc3c5ccccc5    		 2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]THIAZOLO[4,5-E]PYRIMIDIN-7-AMINE
    34699 QQ2
    ZINC000000602482    		 2 C24 H27 Cl N6 O2 InChI=1S/C24H27ClN6O2/c1-
    17-4-9-21(25)22(12-17)31(
    11-10-26)24-13-23(27-16-2
    8-24)29-18-5-7-20(8-6-18)
    33-15-19(32)14-30(2)3/h4-
    9,12-13,16,19,32H,11,14-1
    5H2,1-3H3,(H,27,28,29)/t1
    9-/m1/s1;
    FIRZNFNHYVXQPP-LJQANCHMSA-N    		 Cc1ccc(c(c1)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)
    OCC(CN(C)C)O)Cl; Clc1ccc(cc1N(c3ncnc(Nc2
    ccc(OCC(O)CN(C)C)cc2)c3)CC#N)C; Cc1ccc(c
    (c1)N(CC#N)c2cc(ncn2)Nc3ccc(cc3)OC[C@@H]
    (CN(C)C)O)Cl; CN(C)C[CH](O)COc1ccc(Nc2cc
    (ncn2)N(CC#N)c3cc(C)ccc3Cl)cc1; CN(C)C[C
    @@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3cc(C)
    ccc3Cl)cc1    		 [(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO]ACETONITRILE
    34700 QQ3
    ZINC000058650456    		 2 C18 H18 N2 O4 InChI=1S/C18H18N2O4/c1-3-
    6-11(9-14(21)22)20-17(23)
    15-10(2)19-13-8-5-4-7-12(
    13)16(15)18(20)24/h4-5,7-
    8,11H,3,6,9H2,1-2H3,(H,21
    ,22)/t11-/m1/s1;
    AZYBNXOGXCANBA-LLVKDONJSA-N    		 CCC[CH](CC(O)=O)N1C(=O)c2c(C)nc3ccccc3c2
    C1=O; CCC[C@H](CC(O)=O)N1C(=O)c2c(C)nc3c
    cccc3c2C1=O; CCCC(CC(=O)O)N1C(=O)c2c(nc3
    ccccc3c2C1=O)C; O=C(O)CC(N3C(=O)c2c(nc1c
    cccc1c2C3=O)C)CCC; CCC[C@H](CC(=O)O)N1C(
    =O)c2c(nc3ccccc3c2C1=O)C    		 (3R)-3-(4-METHYL-1,3-DIOXO-1,3-DIHYDRO-2H-PYRROLO[3,4-C]QUINOLIN-2-YL)HEXANOIC ACID
    34701 QQ4 37 C36 H56 N6 O6 InChI=1S/C36H56N6O6/c1-26
    (38-16-3-9-32(38)44)22-28
    (40-18-5-11-34(40)46)24-3
    0(42-20-7-13-36(42)48)25-
    29(41-19-6-12-35(41)47)23
    -27(39-17-4-10-33(39)45)1
    4-21-37-15-2-8-31(37)43/h
    26-30H,2-25H2,1H3/t26-,27
    -,28+,29-,30-/m1/s1;
    OFPQNVWJHZVWCZ-CMPUJJQDSA-N    		 C[CH](C[CH](C[CH](C[CH](C[CH](CCN1CCCC1=
    O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=
    O)N6CCCC6=O; CC(CC(CC(CC(CC(CCN1CCCC1=O)
    N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)
    N6CCCC6=O; C[C@H](C[C@@H](C[C@H](C[C@@H]
    (C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O
    )N4CCCC4=O)N5CCCC5=O)N6CCCC6=O; C(CC(CC(
    N1CCCC1=O)CC(N2C(CCC2)=O)CC(N3CCCC3=O)CC
    (C)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O    		 Hexa Vinylpyrrolidone K15;
    1,1',1'',1''',1'''',1'''''-[(3R,5R,7R,9S,11R)-dodecane-1,3,5,7,9,11-hexayl]hexa(pyrrolidin-2-one)
    34702 QQ5
    CHEMBL4778975    		 1 C22 H24 Cl N3 O4 InChI=1S/C22H24ClN3O4/c1-
    13-12-26(7-6-18(13)27)21(
    28)15-9-17-20(19(10-15)29
    -2)30-22(25-17)24-11-14-4
    -3-5-16(23)8-14/h3-5,8-10
    ,13,18,27H,6-7,11-12H2,1-
    2H3,(H,24,25)/t13-,18-/m1
    /s1;
    FGVGNBBKQBWTHH-FZKQIMNGSA-N    		 C[C@@H]1CN(CC[C@H]1O)C(=O)c2cc3c(c(c2)OC
    )oc(n3)NCc4cccc(c4)Cl; COc1cc(cc2nc(NCc3
    cccc(Cl)c3)oc12)C(=O)N4CC[CH](O)[CH](C)C
    4; COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O
    )N4CC[C@@H](O)[C@H](C)C4; CC1CN(CCC1O)C(
    =O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl    		 [2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
    34703 QQ6 1 C19 H15 Cl N2 O S InChI=1S/C19H15ClN2OS/c20
    -13-5-6-18-16(9-13)15(7-8
    -24-18)19(23)22-17-11-21-
    10-12-3-1-2-4-14(12)17/h1
    -6,9-11,15H,7-8H2,(H,22,2
    3)/t15-/m1/s1;
    UTAUZKDGXZMBJU-OAHLLOKOSA-N    		 Clc1ccc2SCC[C@@H](C(=O)Nc3cncc4ccccc34)c
    2c1; Clc1ccc2SCC[CH](C(=O)Nc3cncc4ccccc3
    4)c2c1; c1ccc2c(c1)cncc2NC(=O)C3CCSc4c3c
    c(cc4)Cl; c1ccc2c(c1)cncc2NC(=O)[C@@H]3C
    CSc4c3cc(cc4)Cl; Clc1ccc2SCCC(c2c1)C(=O)
    Nc1cncc2ccccc21    		 (4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzothiopyran-4-carboxamide
    34704 QQ7
    CHEMBL3770339    		 62 C42 H42 N28 O14 InChI=1S/C42H42N28O14/c71
    -29-43-1-44-16-18-48(30(4
    4)72)4-52-20-22-56(34(52)
    76)8-60-24-26-64(38(60)80
    )12-68-28-27-67(41(68)83)
    11-63-25-23-59(37(63)79)7
    -55-21-19-51(33(55)75)3-4
    7(29)17-15(43)45-2-46(16)
    32(74)50(18)6-54(20)36(78
    )58(22)10-62(24)40(82)66(
    26)14-70(28)42(84)69(27)1
    3-65(25)39(81)61(23)9-57(
    21)35(77)53(19)5-49(17)31
    (45)73/h15-28H,1-14H2/t15
    -,16+,17+,18-,19-,20+,21+
    ,22-,23-,24+,25+,26-,27-,
    28+;
    ZDOBFUIMGBWEAB-XGFHMVPTSA-N    		 O=C1[N]2C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C
    %10C%11[N](C[N]%12C%13C%14[N](C[N]%15C%1
    6C%17[N](C[N]%18C%19C%20[N](C[N]1C%21C2N
    %22CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%
    13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20C
    N%21C%22=O)C%18=O)C%15=O)C%12=O)C9=O)C6=
    O)C3=O; O=C1[N@@]2C[N@]3C4C5[N@](C[N@]6C
    7C8[N@](C[N@]9C%10C%11[N@](C[N@]%12C%13C
    %14[N@](C[N@]%15C%16C%17[N@](C[N@]%18C%1
    9C%20[N@](C[N@]1C%21C2N%22CN4C(=O)N5CN7C
    (=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C
    (=O)N%17CN%19C(=O)N%20CN%21C%22=O)C%18=O
    )C%15=O)C%12=O)C9=O)C6=O)C3=O; C1N2C3C4N
    (C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C
    %10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N
    (C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=
    O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12
    CN%13C(=O)N%14CN%15C1=O    		 cucurbit[7]uril
    34705 QQ8 0 C6 H13 N3 O3 InChI=1S/C6H13N3O3/c7-4(1
    -2-5(8)10)3-9-6(11)12/h4,
    9H,1-3,7H2,(H2,8,10)(H,11
    ,12)/t4-/m0/s1;
    MISYRPXYMKXXTM-BYPYZUCNSA-N    		 N[CH](CCC(N)=O)CNC(O)=O; N[C@@H](CCC(N)=
    O)CNC(O)=O; C(CC(=O)N)[C@@H](CNC(=O)O)N;
    C(CC(=O)N)C(CNC(=O)O)N    		 (4~{S})-4-azanyl-5-formamido-pentanamide
    34706 QQ9 1 C14 H15 N3 O3 InChI=1S/C14H15N3O3/c18-1
    3(17-7-1-2-9(8-17)14(19)2
    0)11-4-6-16-12-10(11)3-5-
    15-12/h3-6,9H,1-2,7-8H2,(
    H,15,16)(H,19,20)/t9-/m1/
    s1;
    ZNXPXZYKUWUFEH-SECBINFHSA-N    		 c1c[nH]c2c1c(ccn2)C(=O)N3CCC[C@H](C3)C(=
    O)O; OC(=O)[CH]1CCCN(C1)C(=O)c2ccnc3[nH]
    ccc23; OC(=O)[C@@H]1CCCN(C1)C(=O)c2ccnc3
    [nH]ccc23; O=C(c1ccnc2[NH]ccc21)N1CCCC(C
    1)C(=O)O; c1c[nH]c2c1c(ccn2)C(=O)N3CCCC(
    C3)C(=O)O    		 (3R)-1-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)piperidine-3-carboxylic acid
    34707 QQA
    CHEMBL1242830
    ZINC000064532059    		 1 C23 H24 Cl2 N8 O3 InChI=1S/C23H24Cl2N8O3/c1
    -31-10-11-32(21(34)13-31)
    17-4-6-19(29-22(17)15-3-2
    -14(24)12-16(15)25)27-8-9
    -28-20-7-5-18(33(35)36)23
    (26)30-20/h2-7,12H,8-11,1
    3H2,1H3,(H,27,29)(H3,26,2
    8,30);
    KLSRELDSEJWOAS-UHFFFAOYSA-N    		 CN1CCN(C(=O)C1)c2ccc(nc2c3ccc(cc3Cl)Cl)N
    CCNc4ccc(c(n4)N)[N+](=O)[O-]; CN1CC(=O)N
    (CC1)c1ccc(NCCNc2ccc([N+]([O-])=O)c(N)n2
    )nc1c1ccc(Cl)cc1Cl; CN1CCN(C(=O)C1)c2ccc
    (NCCNc3ccc(c(N)n3)[N+]([O-])=O)nc2c4ccc(
    Cl)cc4Cl    		 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one
    34708 QQB 0 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c15-1
    2(9-16-14(17)18)8-11-6-3-
    5-10-4-1-2-7-13(10)11/h1-
    7,12,16H,8-9,15H2,(H,17,1
    8)/t12-/m0/s1;
    MYAGWVBNZBWFOS-LBPRGKRZSA-N    		 c1ccc2c(c1)cccc2CC(CNC(=O)O)N; N[C@H](CN
    C(O)=O)Cc1cccc2ccccc12; c1ccc2c(c1)cccc2
    C[C@@H](CNC(=O)O)N; N[CH](CNC(O)=O)Cc1cc
    cc2ccccc12    		 ~{N}-[(2~{S})-2-azanyl-3-naphthalen-1-yl-propyl]methanamide
    34709 QQC
    CHEMBL2107823
    DB13040
    ZINC000068245097    		 2 C23 H25 Cl F N7 O InChI=1S/C23H25ClFN7O/c1-
    14-9-21(29-28-14)27-22-11
    -17(13-31-5-7-33-8-6-31)2
    3-26-15(2)20(32(23)30-22)
    10-16-3-4-18(24)12-19(16)
    25/h3-4,9,11-12H,5-8,10,1
    3H2,1-2H3,(H2,27,28,29,30
    );
    SQSZANZGUXWJEA-UHFFFAOYSA-N    		 Cc1[nH]nc(Nc2cc(CN3CCOCC3)c4nc(C)c(Cc5cc
    c(Cl)cc5F)n4n2)c1; Cc1cc(n[nH]1)Nc2cc(c3
    nc(c(n3n2)Cc4ccc(cc4F)Cl)C)CN5CCOCC5    		 3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
    34710 QQD
    CHEMBL5276531    		 3 C23 H23 N3 O2 InChI=1S/C23H23N3O2/c1-23
    (2)19-7-3-4-8-20(19)26(21
    (23)18-6-5-13-24-14-18)15
    -16-9-11-17(12-10-16)22(2
    7)25-28/h3-14,21,28H,15H2
    ,1-2H3,(H,25,27)/t21-/m1/
    s1;
    HGCZGYHCBRKJNB-OAQYLSRUSA-N    		 CC1(C)[CH](N(Cc2ccc(cc2)C(=O)NO)c3ccccc1
    3)c4cccnc4; c1ncccc1C4C(C)(c2ccccc2N4Cc3
    ccc(cc3)C(NO)=O)C; CC1(c2ccccc2N(C1c3ccc
    nc3)Cc4ccc(cc4)C(=O)NO)C; CC1(C)[C@H](N(
    Cc2ccc(cc2)C(=O)NO)c3ccccc13)c4cccnc4; C
    C1(c2ccccc2N([C@@H]1c3cccnc3)Cc4ccc(cc4)
    C(=O)NO)C    		 4-{[(2S)-3,3-dimethyl-2-(pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]methyl}-N-hydroxybenzamide
    34711 QQE
    CHEMBL4786634    		 1 C24 H28 Cl N3 O5 InChI=1S/C24H28ClN3O5/c1-
    14-12-28(19(7-8-29)13-32-
    14)23(30)17-10-20-22(21(1
    1-17)31-3)33-24(27-20)26-
    15(2)16-5-4-6-18(25)9-16/
    h4-6,9-11,14-15,19,29H,7-
    8,12-13H2,1-3H3,(H,26,27)
    /t14-,15+,19-/m0/s1;
    DMTPPQGUBJBLMN-KHYOSLBOSA-N    		 COc1cc(cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12)
    C(=O)N4C[C@H](C)OC[C@@H]4CCO; C[C@H]1CN(
    [C@H](CO1)CCO)C(=O)c2cc3c(c(c2)OC)oc(n3)
    N[C@H](C)c4cccc(c4)Cl; COc1cc(cc2nc(N[CH
    ](C)c3cccc(Cl)c3)oc12)C(=O)N4C[CH](C)OC[
    CH]4CCO; CC1CN(C(CO1)CCO)C(=O)c2cc3c(c(c
    2)OC)oc(n3)NC(C)c4cccc(c4)Cl    		 [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
    34712 QQF 1 C21 H19 Cl2 N3 O3 InChI=1S/C21H19Cl2N3O3/c1
    -21(26-19(27)12-29-2,14-7
    -8-16(22)17(23)9-14)20(28
    )25-18-11-24-10-13-5-3-4-
    6-15(13)18/h3-11H,12H2,1-
    2H3,(H,25,28)(H,26,27)/t2
    1-/m1/s1;
    MDXYQARUSPNBMR-OAQYLSRUSA-N    		 Clc1ccc(cc1Cl)C(C)(NC(=O)COC)C(=O)Nc1cnc
    c2ccccc21; COCC(=O)N[C@@](C)(C(=O)Nc1cnc
    c2ccccc12)c3ccc(Cl)c(Cl)c3; C[C@@](c1ccc
    (c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)
    COC; CC(c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c
    2cccc3)NC(=O)COC; COCC(=O)N[C](C)(C(=O)N
    c1cncc2ccccc12)c3ccc(Cl)c(Cl)c3    		 2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-N~2~-(methoxyacetyl)-L-alaninamide
    34713 QQG
    CHEMBL4790744    		 1 C21 H25 N3 O2 InChI=1S/C21H25N3O2/c1-23
    -15-21(18-4-2-3-5-19(18)2
    3)10-12-24(13-11-21)14-16
    -6-8-17(9-7-16)20(25)22-2
    6/h2-9,26H,10-15H2,1H3,(H
    ,22,25);
    KRAFQDJIYXJLQM-UHFFFAOYSA-N    		 C4C1(c2c(N(C1)C)cccc2)CCN(Cc3ccc(cc3)C(N
    O)=O)C4; CN1CC2(CCN(CC2)Cc3ccc(cc3)C(=O)
    NO)c4ccccc14; CN1CC2(CCN(CC2)Cc3ccc(cc3)
    C(=O)NO)c4c1cccc4    		 N-hydroxy-4-[(1-methyl-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]benzamide
    34714 QQH 2 C19 H23 N2 O3 S InChI=1S/C19H22N2O3S/c1-1
    1-6-5-7-13(12(11)2)8-14-9
    -16(22)21-15(19(23)24)10-
    25-18(21)17(14)20(3)4/h5-
    7,9,15H,8,10H2,1-4H3,(H,2
    3,24)/p+1/t15-/m0/s1;
    ROYOKFGWFIQXTM-HNNXBMFYSA-O    		 C[NH+](C)C1=C2SC[C@H](N2C(=O)C=C1Cc3cccc
    (C)c3C)C(O)=O; Cc1cccc(c1C)CC2=CC(=O)N3C
    (CSC3=C2[NH+](C)C)C(=O)O; Cc1cccc(c1C)CC
    2=CC(=O)N3[C@@H](CSC3=C2[NH+](C)C)C(=O)O
    ; C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3ccc
    c(C)c3C)C(O)=O    		 [(3~{R})-3-carboxy-7-[(2,3-dimethylphenyl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
    34715 QQI 1 C20 H20 N4 O5 InChI=1S/C20H20N4O5/c25-1
    5-3-1-2-12-13(15)8-14(19(
    27)28)17(12)24-18(26)10-4
    -7-16(21-9-10)23-20(29)22
    -11-5-6-11/h1-4,7,9,11,14
    ,17,25H,5-6,8H2,(H,24,26)
    (H,27,28)(H2,21,22,23,29)
    /t14-,17+/m1/s1;
    GOCJXWMVGSTUHD-PBHICJAKSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(nc3)NC(=O
    )NC4CC4)C(=O)O; O=C(Nc1ccc(cn1)C(=O)NC1c
    2cccc(O)c2CC1C(=O)O)NC1CC1; OC(=O)[C@@H]
    1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC
    4CC4)nc3; c1cc2c(c(c1)O)C[C@H]([C@H]2NC(
    =O)c3ccc(nc3)NC(=O)NC4CC4)C(=O)O; OC(=O)
    [CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)
    NC4CC4)nc3    		 (1R,2R)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34716 QQJ
    CHEMBL4094927    		 9 C25 H24 F N5 O2 S InChI=1S/C25H24FN5O2S/c1-
    4-22(32)28-18-9-10-20(33-
    2)19(14-18)29-21-13-16(11
    -12-27-21)24-23(30-25(31-
    24)34-3)15-5-7-17(26)8-6-
    15/h5-14H,4H2,1-3H3,(H,27
    ,29)(H,28,32)(H,30,31);
    MALZDUNFVXBWQG-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH
    ]3)SC)c4ccc(cc4)F)OC; c1(ccc(cc1)c4c(c3c
    c(Nc2c(ccc(c2)NC(=O)CC)OC)ncc3)nc(n4)SC)
    F; CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH]c
    (SC)nc3c4ccc(F)cc4)c1    		 N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
    34717 QQK
    CHEMBL4749829    		 1 C26 H32 Cl N3 O5 InChI=1S/C26H32ClN3O5/c1-
    5-20-14-34-26(3,9-10-31)1
    5-30(20)24(32)18-12-21-23
    (22(13-18)33-4)35-25(29-2
    1)28-16(2)17-7-6-8-19(27)
    11-17/h6-8,11-13,16,20,31
    H,5,9-10,14-15H2,1-4H3,(H
    ,28,29)/t16-,20-,26+/m1/s
    1;
    BTECQOSHYUCFMD-YPXVIYJXSA-N    		 CC[C@@H]1CO[C@@](C)(CCO)CN1C(=O)c2cc(OC)
    c3oc(N[C@H](C)c4cccc(Cl)c4)nc3c2; CCC1CO
    C(CN1C(=O)c2cc3c(c(c2)OC)oc(n3)NC(C)c4cc
    cc(c4)Cl)(C)CCO; CC[C@@H]1CO[C@@](CN1C(=
    O)c2cc3c(c(c2)OC)oc(n3)N[C@H](C)c4cccc(c
    4)Cl)(C)CCO; CC[CH]1CO[C](C)(CCO)CN1C(=O
    )c2cc(OC)c3oc(N[CH](C)c4cccc(Cl)c4)nc3c2    		 [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{R})-5-ethyl-2-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
    34718 QQL 2 C24 H33 N5 O6 InChI=1S/C24H33N5O6/c1-14
    (2)11-19(28-24(32)20-13-1
    7-18(27-20)5-4-6-21(17)35
    -3)23(31)26-16(8-10-29(33
    )34)12-15-7-9-25-22(15)30
    /h4-6,13-16,19,27H,7-12H2
    ,1-3H3,(H,25,30)(H,26,31)
    (H,28,32)/t15-,16+,19-/m0
    /s1;
    FFTZSDWTZYJKTH-FCEWJHQRSA-N    		 CC(C)C[C@@H](C(=O)N[C@H](CC[N+](=O)[O-])
    C[C@@H]1CCNC1=O)NC(=O)c2cc3c([nH]2)cccc3
    OC; CC(C)CC(C(=O)NC(CC[N+](=O)[O-])CC1CC
    NC1=O)NC(=O)c2cc3c([nH]2)cccc3OC; COc1cc
    cc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[C
    H](CC[N+]([O-])=O)C[CH]3CCNC3=O; COc1ccc
    c2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[
    C@H](CC[N+]([O-])=O)C[C@@H]3CCNC3=O    		 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide
    34719 QQM
    CHEMBL4090686    		 9 C27 H28 F N5 O3 InChI=1S/C27H28FN5O3/c1-3
    -25(35)30-20-10-11-22(36-
    2)21(16-20)31-24-15-18(12
    -13-29-24)27-26(17-6-8-19
    (28)9-7-17)32-23(33-27)5-
    4-14-34/h6-13,15-16,34H,3
    -5,14H2,1-2H3,(H,29,31)(H
    ,30,35)(H,32,33);
    QQVFPBLJZZDHSS-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(c(c1)Nc2cc(ccn2)c3c(nc([nH
    ]3)CCCO)c4ccc(cc4)F)OC; c4c(ccc(c1nc(CCC
    O)nc1c2cc(ncc2)Nc3c(ccc(NC(CC)=O)c3)OC)c
    4)F; CCC(=O)Nc1ccc(OC)c(Nc2cc(ccn2)c3[nH
    ]c(CCCO)nc3c4ccc(F)cc4)c1    		 N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide
    34720 QQN 1 C22 H24 Cl N3 O4 InChI=1S/C22H24ClN3O4/c1-
    13-12-26(7-6-17(13)27)21(
    28)15-9-18(29-2)20-19(10-
    15)30-22(25-20)24-11-14-4
    -3-5-16(23)8-14/h3-5,8-10
    ,13,17,27H,6-7,11-12H2,1-
    2H3,(H,24,25)/t13-,17-/m1
    /s1;
    KWIHKRFBOTYCIM-CXAGYDPISA-N    		 COc1cc(cc2oc(NCc3cccc(Cl)c3)nc12)C(=O)N4
    CC[CH](O)[CH](C)C4; COc1cc(cc2oc(NCc3ccc
    c(Cl)c3)nc12)C(=O)N4CC[C@@H](O)[C@H](C)C
    4; CC1CN(CCC1O)C(=O)c2cc3c(c(c2)OC)nc(o3
    )NCc4cccc(c4)Cl; C[C@@H]1CN(CC[C@H]1O)C(
    =O)c2cc3c(c(c2)OC)nc(o3)NCc4cccc(c4)Cl    		 [2-[(3-chlorophenyl)methylamino]-4-methoxy-1,3-benzoxazol-6-yl]-[(3~{R},4~{R})-3-methyl-4-oxidanyl-piperidin-1-yl]methanone
    34721 QQO 1 C26 H28 Cl2 N4 O3 InChI=1S/C26H28Cl2N4O3/c1
    -16(2)32-10-11-35-23(15-3
    2)24(33)31-26(3,18-8-9-20
    (27)21(28)12-18)25(34)30-
    22-14-29-13-17-6-4-5-7-19
    (17)22/h4-9,12-14,16,23H,
    10-11,15H2,1-3H3,(H,30,34
    )(H,31,33)/t23-,26-/m1/s1;
    LWLQXUAOFURQPB-ZEQKJWHPSA-N    		 CC(C)N1CCOC(C1)C(=O)NC(C)(c2ccc(c(c2)Cl)
    Cl)C(=O)Nc3cncc4c3cccc4; CC(C)N1CC(OCC1)
    C(=O)NC(C)(c1ccc(Cl)c(Cl)c1)C(=O)Nc1cncc
    2ccccc21; CC(C)N1CCO[CH](C1)C(=O)N[C](C)
    (C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4;
    CC(C)N1CCO[C@H](C1)C(=O)N[C@@](C)(C(=O)N
    c2cncc3ccccc23)c4ccc(Cl)c(Cl)c4; CC(C)N1
    CCO[C@H](C1)C(=O)N[C@](C)(c2ccc(c(c2)Cl)
    Cl)C(=O)Nc3cncc4c3cccc4    		 (2R)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-4-(propan-2-yl)morpholine-2-carboxamide
    34722 QQP 2 C19 H15 F3 N8 O3 InChI=1S/C19H15F3N8O3/c20
    -19(21,22)10-4-2-1-3-9(10
    )15-28-11(13(31)18(33)29-
    15)17(32)24-5-6-30-8-27-1
    2-14(23)25-7-26-16(12)30/
    h1-4,7-8,31H,5-6H2,(H,24,
    32)(H2,23,25,26)(H,28,29,
    33);
    ZTWYJHUWLVITMU-UHFFFAOYSA-N    		 n3cn(CCNC(C2=C(C(NC(c1ccccc1C(F)(F)F)=N2
    )=O)O)=O)c4c3c(N)ncn4; Nc1ncnc2n(CCNC(=O
    )C3=C(O)C(=O)NC(=N3)c4ccccc4C(F)(F)F)cnc
    12; c1ccc(c(c1)C2=NC(=C(C(=O)N2)O)C(=O)N
    CCn3cnc4c3ncnc4N)C(F)(F)F    		 N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
    34723 QQQ
    CHEMBL1235574
    ZINC000169362726    		 4 C10 H12 N2 O3 S InChI=1S/C10H12N2O3S/c1-7
    (2)12-9-6-4-3-5-8(9)11-10
    (12)16(13,14)15/h3-7H,1-2
    H3,(H,13,14,15);
    ZSZNPVDVEUJQJS-UHFFFAOYSA-N    		 O=S(=O)(O)c2nc1ccccc1n2C(C)C; CC(C)n1c2c
    cccc2nc1[S](O)(=O)=O; CC(C)n1c2ccccc2nc1
    S(=O)(=O)O    		 1-(1-methylethyl)-1H-benzimidazole-2-sulfonic acid
    34724 QQR 1 C20 H20 N4 O5 InChI=1S/C20H20N4O5/c25-1
    5-3-1-2-12-13(15)8-14(19(
    27)28)17(12)24-18(26)10-4
    -7-16(21-9-10)23-20(29)22
    -11-5-6-11/h1-4,7,9,11,14
    ,17,25H,5-6,8H2,(H,24,26)
    (H,27,28)(H2,21,22,23,29)
    /t14-,17+/m0/s1;
    GOCJXWMVGSTUHD-WMLDXEAASA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(nc3)NC(=O
    )NC4CC4)C(=O)O; c1cc2c(c(c1)O)C[C@@H]([C
    @@H]2NC(=O)c3ccc(nc3)NC(=O)NC4CC4)C(=O)O
    ; O=C(Nc1ccc(cn1)C(=O)NC1c2cccc(O)c2CC1C
    (=O)O)NC1CC1; OC(=O)[CH]1Cc2c(O)cccc2[CH
    ]1NC(=O)c3ccc(NC(=O)NC4CC4)nc3; OC(=O)[C
    @H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(NC(=O)
    NC4CC4)nc3    		 (1S,2S)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34725 QQS 2 C31 H49 N5 O2 InChI=1S/C31H49N5O2/c1-23
    (2)36-18-13-25(14-19-36)3
    4(3)31-26-21-28(37-4)29(3
    8-20-10-17-35-15-8-9-16-3
    5)22-27(26)32-30(33-31)24
    -11-6-5-7-12-24/h21-25H,5
    -20H2,1-4H3;
    ATORKVYCKKBNTF-UHFFFAOYSA-N    		 CC(C)N1CCC(CC1)N(C)c2c3cc(c(cc3nc(n2)C4C
    CCCC4)OCCCN5CCCC5)OC; COc1cc2c(cc1OCCCN3
    CCCC3)nc(nc2N(C)C4CCN(CC4)C(C)C)C5CCCCC5    		 2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
    34726 QQT
    CHEMBL4763593    		 1 C24 H27 Cl F N3 O5 InChI=1S/C24H27ClFN3O5/c1
    -14-12-29(18(6-7-30)13-33
    -14)23(31)16-9-19-22(21(1
    0-16)32-2)34-24(27-19)28-
    20(11-26)15-4-3-5-17(25)8
    -15/h3-5,8-10,14,18,20,30
    H,6-7,11-13H2,1-2H3,(H,27
    ,28)/t14-,18-,20+/m0/s1;
    PLMHHBJXBHCBMU-ADLFWFRXSA-N    		 C[C@H]1CN([C@H](CO1)CCO)C(=O)c2cc3c(c(c2
    )OC)oc(n3)N[C@H](CF)c4cccc(c4)Cl; COc1cc
    (cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12)C(=O)
    N4C[C@H](C)OC[C@@H]4CCO; CC1CN(C(CO1)CCO
    )C(=O)c2cc3c(c(c2)OC)oc(n3)NC(CF)c4cccc(
    c4)Cl; COc1cc(cc2nc(N[CH](CF)c3cccc(Cl)c
    3)oc12)C(=O)N4C[CH](C)OC[CH]4CCO    		 [2-[[(1~{S})-1-(3-chlorophenyl)-2-fluoranyl-ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{S},5~{S})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
    34727 QQU 1 C29 H28 Cl N5 O3 InChI=1S/C29H28ClN5O3/c30
    -21-8-9-26-23(13-21)29(10
    -12-38-26,28(37)34-24-18-
    31-15-19-5-1-2-6-22(19)24
    )14-27(36)35-11-4-3-7-25(
    35)20-16-32-33-17-20/h1-2
    ,5-6,8-9,13,15-18,25H,3-4
    ,7,10-12,14H2,(H,32,33)(H
    ,34,37)/t25-,29+/m1/s1;
    PJTWPJYCTTZBKW-IRPSRAIASA-N    		 c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(c
    c4)Cl)CC(=O)N5CCCC[C@@H]5c6c[nH]nc6; c1c
    cc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)C
    C(=O)N5CCCCC5c6c[nH]nc6; Clc1ccc2OCCC(CC
    (=O)N3CCCCC3c3c[NH]nc3)(c2c1)C(=O)Nc1cnc
    c2ccccc21; Clc1ccc2OCC[C](CC(=O)N3CCCC[C
    H]3c4c[nH]nc4)(C(=O)Nc5cncc6ccccc56)c2c1
    ; Clc1ccc2OCC[C@@](CC(=O)N3CCCC[C@@H]3c4
    c[nH]nc4)(C(=O)Nc5cncc6ccccc56)c2c1    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-oxo-2-[(2R)-2-(1H-pyrazol-4-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34728 QQV 1 C19 H25 N3 O5 S InChI=1S/C19H25N3O5S/c20-
    6-7-21-18(23)16-12-15(28(
    25,26)14-4-2-1-3-5-14)13-
    17(16)19(24)22-8-10-27-11
    -9-22/h1-6,15-17,20H,7-13
    H2,(H,21,23)/b20-6+/t15-,
    16-,17-/m1/s1;
    XITNEGQOZBCTJS-AFLVBBNASA-N    		 [H]/N=C/CNC(=O)[C@@H]1C[C@H](C[C@H]1C(=O
    )N2CCOCC2)S(=O)(=O)c3ccccc3; O=C(N1CCOCC
    1)C3CC(S(=O)(=O)c2ccccc2)CC3C(=O)NCC=[N@
    H]; c1ccc(cc1)S(=O)(=O)C2CC(C(C2)C(=O)N3
    CCOCC3)C(=O)NCC=N; N=CCNC(=O)[C@@H]1C[C@
    H](C[C@H]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccc
    cc3; N=CCNC(=O)[CH]1C[CH](C[CH]1C(=O)N2C
    COCC2)[S](=O)(=O)c3ccccc3    		 (1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide
    34729 QQW
    CHEMBL4758225    		 1 C24 H28 Cl N3 O5 InChI=1S/C24H28ClN3O5/c1-
    14-12-28(19(7-8-29)13-32-
    14)23(30)17-10-20-22(21(1
    1-17)31-3)33-24(27-20)26-
    15(2)16-5-4-6-18(25)9-16/
    h4-6,9-11,14-15,19,29H,7-
    8,12-13H2,1-3H3,(H,26,27)
    /t14-,15-,19-/m1/s1;
    DMTPPQGUBJBLMN-SPYBWZPUSA-N    		 COc1cc(cc2nc(N[CH](C)c3cccc(Cl)c3)oc12)C
    (=O)N4C[CH](C)OC[CH]4CCO; C[C@@H]1CN([C@
    @H](CO1)CCO)C(=O)c2cc3c(c(c2)OC)oc(n3)N[
    C@H](C)c4cccc(c4)Cl; COc1cc(cc2nc(N[C@H]
    (C)c3cccc(Cl)c3)oc12)C(=O)N4C[C@@H](C)OC
    [C@H]4CCO; CC1CN(C(CO1)CCO)C(=O)c2cc3c(c
    (c2)OC)oc(n3)NC(C)c4cccc(c4)Cl    		 [2-[[(1~{R})-1-(3-chlorophenyl)ethyl]amino]-7-methoxy-1,3-benzoxazol-5-yl]-[(2~{R},5~{R})-5-(2-hydroxyethyl)-2-methyl-morpholin-4-yl]methanone
    34730 QQX 1 C10 H12 N5 O5 P S InChI=1S/C10H12N5O5PS/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-7-6(4(1-16)18-10)19-
    21(17,22)20-7/h2-4,6-7,10
    ,16H,1H2,(H,17,22)(H2,11,
    12,13)/t4-,6-,7-,10-,21+/
    m1/s1;
    OMSUUENXGWGOLC-LHKKBNDGSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]4O[P](
    O)(=S)O[CH]34; S=P1(OC2C(OC(C2O1)CO)n3c4
    ncnc(N)c4nc3)O; c1nc(c2c(n1)n(cn2)[C@H]3
    [C@H]4[C@@H]([C@H](O3)CO)O[P@](=S)(O4)O)
    N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H
    ]4O[P@](O)(=S)O[C@@H]34; c1nc(c2c(n1)n(c
    n2)C3C4C(C(O3)CO)OP(=S)(O4)O)N    		 [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol;
    ADENOSINE-2',3'-CYCLOPHOSPHOROTHIOATE
    34731 QQY 1 C10 H12 N5 O5 P S InChI=1S/C10H12N5O5PS/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-7-6(4(1-16)18-10)19-
    21(17,22)20-7/h2-4,6-7,10
    ,16H,1H2,(H,17,22)(H2,11,
    12,13)/t4-,6-,7-,10-,21-/
    m1/s1;
    OMSUUENXGWGOLC-PUHOFUEYSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O
    [P@](S)(=O)O[C@@H]34; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO)[CH]4O[P](S)(=O)O[CH]34; O=P
    1(S)OC2C(OC(C2O1)CO)n3c4ncnc(N)c4nc3; c1
    nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)OP(=O)(O4)
    S)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H
    ]([C@H](O3)CO)O[P@](=O)(O4)S)N    		 [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanylidene-2-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol
    34732 QQZ 4 C7 H10 B N6 O7 P S InChI=1S/C7H10BN6O7PS/c15
    -8(21-22(16,17)18)4-10-23
    (19,20)5-1-2-6(9-3-5)7-11
    -13-14-12-7/h1-3,10,15H,4
    H2,(H2,16,17,18)(H,11,12,
    13,14);
    NHSMXLLDAOLTTP-UHFFFAOYSA-N    		 OB(CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2)O[P
    ](O)(O)=O; B(CNS(=O)(=O)c1ccc(nc1)c2[nH]
    nnn2)(O)OP(=O)(O)O    		 phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid
    34733 QR0 1 C20 H18 N4 O4 InChI=1S/C20H18N4O4/c25-1
    7-3-1-2-14-15(17)10-16(20
    (27)28)18(14)22-19(26)12-
    4-6-13(7-5-12)23-24-9-8-2
    1-11-24/h1-9,11,16,18,23,
    25H,10H2,(H,22,26)(H,27,2
    8)/t16-,18+/m0/s1;
    YYYJOMDAFKUPDC-FUHWJXTLSA-N    		 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(
    Nn4ccnc4)cc3; OC(=O)[C@H]1Cc2c(O)cccc2[C
    @H]1NC(=O)c3ccc(Nn4ccnc4)cc3; c1cc2c(c(c
    1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)Nn4cc
    nc4)C(=O)O; O=C(O)C1Cc2c(cccc2O)C1NC(=O)
    c1ccc(Nn2ccnc2)cc1; c1cc2c(c(c1)O)CC(C2N
    C(=O)c3ccc(cc3)Nn4ccnc4)C(=O)O    		 (1S,2S)-4-hydroxy-1-{4-[(1H-imidazol-1-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
    34734 QR1 6 C11 H24 B N2 O5 InChI=1S/C11H22BN2O5/c13-
    11(10(15)16)4-7-5-14-6-8(
    7)9(11)2-1-3-12(17,18)19/
    h7-9,14,17-19H,1-6,13H2,(
    H,15,16)/q-1/p+2/t7-,8+,9
    -,11-/m0/s1;
    WOVPMRKEMBIWOY-DKIAZLNASA-P    		 O=C(O)C2(CC1C[NH2+]CC1C2CCC[B-](O)(O)O)[
    NH3+]; [B-](CCCC1C2C[NH2+]CC2CC1(C(=O)O)
    [NH3+])(O)(O)O; [B-](CCC[C@H]1[C@@H]2C[N
    H2+]C[C@@H]2C[C@]1(C(=O)O)[NH3+])(O)(O)O
    ; [NH3+][C]1(C[CH]2C[NH2+]C[CH]2[CH]1CCC
    [B-](O)(O)O)C(O)=O; [NH3+][C@]1(C[C@H]2C
    [NH2+]C[C@H]2[C@@H]1CCC[B-](O)(O)O)C(O)=
    O    		 {3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)
    34735 QR2
    CHEMBL4788846    		 1 C9 H4 Cl F3 N2 O2 InChI=1S/C9H4ClF3N2O2/c10
    -6-2-1-4(3-5(6)9(11,12)13
    )7-14-15-8(16)17-7/h1-3H,
    (H,15,16);
    SBBOPUCCCOEMDA-UHFFFAOYSA-N    		 c1cc(c(cc1C2=NNC(=O)O2)C(F)(F)F)Cl; FC(F
    )(F)c1cc(ccc1Cl)C2=NNC(=O)O2    		 5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one
    34736 QR3 10 C21 H24 N6 O3 InChI=1S/C21H24N6O3/c1-14
    -5-6-18(24-23-14)20-17(15
    (2)30-25-20)11-27-19(28)9
    -16(10-22-27)26-12-21(13-
    26)7-3-4-8-29-21/h5-6,9-1
    0H,3-4,7-8,11-13H2,1-2H3;
    QYKLVMLNXMQKCM-UHFFFAOYSA-N    		 Cc1onc(c1CN2N=CC(=CC2=O)N3CC4(CCCCO4)C3)
    c5ccc(C)nn5; Cc1ccc(nn1)c2c(c(on2)C)CN3C
    (=O)C=C(C=N3)N4CC5(C4)CCCCO5    		 2-[[5-methyl-3-(6-methylpyridazin-3-yl)-1,2-oxazol-4-yl]methyl]-5-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazin-3-one
    34737 QR4 6 C11 H24 B N2 O5 InChI=1S/C11H22BN2O5/c13-
    11(10(15)16)7(2-1-4-12(17
    ,18)19)6-9-8(11)3-5-14-9/
    h7-9,14,17-19H,1-6,13H2,(
    H,15,16)/q-1/p+2/t7-,8+,9
    +,11+/m0/s1;
    ZNCURAYGFUECIT-YSSBGUOXSA-P    		 [NH3+][C@@]1([C@@H](CCC[B-](O)(O)O)C[C@H
    ]2[NH2+]CC[C@@H]12)C(O)=O; [B-](CCCC1CC2
    C(C1(C(=O)O)[NH3+])CC[NH2+]2)(O)(O)O; [B
    -](CCC[C@H]1C[C@@H]2[C@H]([C@]1(C(=O)O)[
    NH3+])CC[NH2+]2)(O)(O)O; [NH3+][C]1([CH]
    (CCC[B-](O)(O)O)C[CH]2[NH2+]CC[CH]12)C(O
    )=O; O=C(C1(C2C(CC1CCC[B-](O)(O)O)[NH2+]
    CC2)[NH3+])O    		 {3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)
    34738 QR5 1 C26 H25 Cl2 N5 O3 InChI=1S/C26H25Cl2N5O3/c1
    -26(17-6-9-20(27)21(28)12
    -17,24(35)30-22-14-29-13-
    16-4-2-3-5-19(16)22)31-23
    (34)15-32-10-11-33(25(32)
    36)18-7-8-18/h2-6,9,12-14
    ,18H,7-8,10-11,15H2,1H3,(
    H,30,35)(H,31,34)/t26-/m1
    /s1;
    CDPYVHPXDFRJSH-AREMUKBSSA-N    		 C[C@](NC(=O)CN1CCN(C2CC2)C1=O)(C(=O)Nc3c
    ncc4ccccc34)c5ccc(Cl)c(Cl)c5; Clc1ccc(cc
    1Cl)C(C)(NC(=O)CN1CCN(C2CC2)C1=O)C(=O)Nc
    1cncc2ccccc21; C[C@@](c1ccc(c(c1)Cl)Cl)(
    C(=O)Nc2cncc3c2cccc3)NC(=O)CN4CCN(C4=O)C
    5CC5; C[C](NC(=O)CN1CCN(C2CC2)C1=O)(C(=O
    )Nc3cncc4ccccc34)c5ccc(Cl)c(Cl)c5; CC(c1
    ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(
    =O)CN4CCN(C4=O)C5CC5    		 (2R)-2-[2-(3-cyclopropyl-2-oxoimidazolidin-1-yl)acetamido]-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)propanamide
    34739 QR6 1 C21 H20 Cl N3 O5 InChI=1S/C21H20ClN3O5/c22
    -16-8-11(24-21(30)23-10-4
    -5-10)6-7-13(16)19(27)25-
    18-12-2-1-3-17(26)14(12)9
    -15(18)20(28)29/h1-3,6-8,
    10,15,18,26H,4-5,9H2,(H,2
    5,27)(H,28,29)(H2,23,24,3
    0)/t15-,18+/m0/s1;
    DCWUYIIPJAIWML-MAUKXSAKSA-N    		 c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc
    (cc3Cl)NC(=O)NC4CC4)C(=O)O; OC(=O)[CH]1C
    c2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4
    )cc3Cl; OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC
    (=O)c3ccc(NC(=O)NC4CC4)cc3Cl; c1cc2c(c(c
    1)O)CC(C2NC(=O)c3ccc(cc3Cl)NC(=O)NC4CC4)
    C(=O)O; O=C(NC1CC1)Nc1ccc(c(Cl)c1)C(=O)N
    C1c2cccc(O)c2CC1C(=O)O    		 (1S,2S)-1-[2-chloro-4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34740 QR7 1 C24 H28 N8 O2 InChI=1S/C24H28N8O2/c1-16
    -17-13-30(2)9-11-34-10-8-
    25-23(33)20-15-31(3)21-5-
    4-18(12-19(20)21)27-24-26
    -7-6-22(28-24)32(14-17)29
    -16/h4-7,12,14-15H,8-11,1
    3H2,1-3H3,(H,25,33)(H,26,
    27,28);
    RKIOUVNEIPKSRD-UHFFFAOYSA-N    		 CN1CCOCCNC(=O)c2cn(C)c3ccc(Nc4nccc(n4)n5
    cc(C1)c(C)n5)cc23; Cc1c2cn(n1)-c3ccnc(n3
    )Nc4ccc5c(c4)c(cn5C)C(=O)NCCOCCN(C2)C    		 10,13,23-trimethyl-16-oxa-2,4,8,9,13,19,23,30-octazapentacyclo[19.5.2.1^{3,7}.1^{8,11}.0^{24,28}]triaconta-1(27),3,5,7(30),9,11(29),21,24(28),25-nonaen-20-one
    34741 QR8 15 C20 H36 O6 InChI=1S/C20H36O6/c1-9-8-
    10(2)17(22)13(5)19(24)14(
    6)20(25)26-15(7)11(3)18(2
    3)12(4)16(9)21/h9-15,17-1
    9,22-24H,8H2,1-7H3/t9-,10
    -,11-,12-,13+,14+,15+,17-
    ,18-,19-/m0/s1;
    OLPAVFVRSHWADO-ODNSKKOKSA-N    		 C[CH]1C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)
    [CH](C)OC(=O)[CH](C)[CH](O)[CH](C)[CH]1O
    ; CC1CC(C(=O)C(C(C(C(OC(=O)C(C(C(C1O)C)O
    )C)C)C)O)C)C; C[C@H]1C[C@H](C)C(=O)[C@H]
    (C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H
    ](C)[C@@H](O)[C@H](C)[C@H]1O; C[C@H]1C[C
    @@H](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O
    )[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O
    )C)C    		 (3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
    34742 QR9 1 C28 H27 Cl N4 O4 InChI=1S/C28H27ClN4O4/c1-
    17(34)32-15-21-11-20(32)1
    6-33(21)26(35)12-28(8-9-3
    7-25-7-6-19(29)10-23(25)2
    8)27(36)31-24-14-30-13-18
    -4-2-3-5-22(18)24/h2-7,10
    ,13-14,20-21H,8-9,11-12,1
    5-16H2,1H3,(H,31,36)/t20-
    ,21-,28+/m1/s1;
    XZDUBNODKZYWIO-CJYOKPGZSA-N    		 CC(=O)N1CC2CC1CN2C(=O)CC1(CCOc2ccc(Cl)cc
    21)C(=O)Nc1cncc2ccccc21; CC(=O)N1CC2CC1C
    N2C(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc
    6c5cccc6; CC(=O)N1C[C@H]2C[C@@H]1CN2C(=O
    )C[C@]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6cc
    ccc56; CC(=O)N1C[C@H]2C[C@@H]1CN2C(=O)C[
    C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5ccc
    c6; CC(=O)N1C[CH]2C[CH]1CN2C(=O)C[C]3(CC
    Oc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56    		 (4S)-4-{2-[(1R,4R)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34743 QRA 6 C12 H24 B N2 O5 InChI=1S/C12H24BN2O5/c14-
    12(10(16)17)8-11(4-2-6-15
    -11)7-9(12)3-1-5-13(18,19
    )20/h9,15,18-20H,1-8,14H2
    ,(H,16,17)/q-1/t9-,11-,12
    -/m0/s1;
    VWVXVOZFOIRCBA-DLOVCJGASA-N    		 [B-](CCCC1CC2(CCCN2)CC1(C(=O)O)N)(O)(O)O
    ; N[C]1(C[C]2(CCCN2)C[CH]1CCC[B-](O)(O)O
    )C(O)=O; N1CCCC12CC(C(C(O)=O)(C2)N)CCC[B
    -](O)(O)O; [B-](CCC[C@H]1C[C@@]2(CCCN2)C
    [C@]1(C(=O)O)N)(O)(O)O; N[C@]1(C[C@]2(CC
    CN2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O    		 3-[(5~{S},7~{S},8~{S})-8-azanyl-8-carboxy-1-azaspiro[4.4]nonan-7-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    34744 QRB
    CHEMBL4846435    		 1 C18 H19 N3 O3 InChI=1S/C18H19N3O3/c19-1
    7(22)15-7-8-16-14(10-15)2
    -1-9-21(16)11-12-3-5-13(6
    -4-12)18(23)20-24/h3-8,10
    ,24H,1-2,9,11H2,(H2,19,22
    )(H,20,23);
    ZRFMDXMQBRKKOA-UHFFFAOYSA-N    		 NC(=O)c1ccc2N(CCCc2c1)Cc3ccc(cc3)C(=O)NO
    ; c1cc(ccc1CN2CCCc3c2ccc(c3)C(=O)N)C(=O)
    NO    		 1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide
    34745 QRC 2 C19 H19 N3 O5 InChI=1S/C19H19N3O5/c1-20
    -19(27)21-11-7-5-10(6-8-1
    1)17(24)22-16-12-3-2-4-15
    (23)13(12)9-14(16)18(25)2
    6/h2-8,14,16,23H,9H2,1H3,
    (H,22,24)(H,25,26)(H2,20,
    21,27)/t14-,16+/m0/s1;
    AIAOTJWQHRPTHB-GOEBONIOSA-N    		 CNC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2c3cccc(c3
    C[C@@H]2C(=O)O)O; CNC(=O)Nc1ccc(cc1)C(=O
    )N[CH]2[CH](Cc3c(O)cccc23)C(O)=O; CNC(=O
    )Nc1ccc(cc1)C(=O)NC2c3cccc(c3CC2C(=O)O)O
    ; CNC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc
    3c(O)cccc23)C(O)=O; CNC(=O)Nc1ccc(cc1)C(
    =O)NC1c2cccc(O)c2CC1C(=O)O    		 (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
    34746 QRD 1 C19 H19 Cl F3 N5 O InChI=1S/C19H19ClF3N5O/c1
    -25-18-26-10-11-8-14(13-9
    -12(19(21,22)23)4-5-15(13
    )20)17(29)28(16(11)27-18)
    7-3-2-6-24/h4-5,8-10H,2-3
    ,6-7,24H2,1H3,(H,25,26,27
    );
    HWGFCLUXIWWFKE-UHFFFAOYSA-N    		 CNc1ncc2c(n1)N(C(=O)C(=C2)c3cc(ccc3Cl)C(
    F)(F)F)CCCCN; CNc1ncc2C=C(C(=O)N(CCCCN)c
    2n1)c3cc(ccc3Cl)C(F)(F)F    		 8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    34747 QRE 2 C27 H26 N2 O7 S InChI=1S/C27H26N2O7S/c30-
    16-6-9-19-22(13-16)36-23-
    14-17(31)7-10-20(23)25(19
    )18-8-5-15(12-21(18)26(34
    )35)29-27(37)28-11-3-1-2-
    4-24(32)33/h5-10,12-14,25
    ,30-31H,1-4,11H2,(H,32,33
    )(H,34,35)(H2,28,29,37);
    RDYFZBSVNLLBMW-UHFFFAOYSA-N    		 OC(=O)CCCCCNC(=S)Nc1ccc([CH]2c3ccc(O)cc3
    Oc4cc(O)ccc24)c(c1)C(O)=O; c1cc(c(cc1NC(
    =S)NCCCCCC(=O)O)C(=O)O)C2c3ccc(cc3Oc4c2c
    cc(c4)O)O; OC(=O)CCCCCNC(=S)Nc1ccc([C@H]
    2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O    		 2-[3,6-bis(oxidanyl)-9~{H}-xanthen-9-yl]-5-[(6-oxidanyl-6-oxidanylidene-hexyl)carbamothioylamino]benzoic acid
    34748 QRF 2 C26 H23 Cl N4 O3 InChI=1S/C26H23ClN4O3/c27
    -20-12-18(14-25(32)29-23-
    17-28-16-19-4-1-2-5-22(19
    )23)13-21(15-20)30-7-9-31
    (10-8-30)26(33)24-6-3-11-
    34-24/h1-6,11-13,15-17H,7
    -10,14H2,(H,29,32);
    KIVBNAMDYXZGMT-UHFFFAOYSA-N    		 Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)N4CCN
    (CC4)C(=O)c5occc5; c1ccc2c(c1)cncc2NC(=O
    )Cc3cc(cc(c3)Cl)N4CCN(CC4)C(=O)c5ccco5;
    O=C(N1CCN(CC1)c1cc(CC(=O)Nc2cncc3ccccc32
    )cc(Cl)c1)c1ccco1    		 2-{3-chloro-5-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl}-N-(isoquinolin-4-yl)acetamide
    34749 QRG
    CHEMBL1927823
    ZINC000073199480    		 1 C11 H18 N2 O6 S InChI=1S/C11H18N2O6S/c1-6
    (14)12-8(5-9(15)16)10(17)
    13-7(11(18)19)3-4-20-2/h7
    -8H,3-5H2,1-2H3,(H,12,14)
    (H,13,17)(H,15,16)(H,18,1
    9)/t7-,8-/m0/s1;
    FGMUBJQYXOPMHD-YUMQZZPRSA-N    		 CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(
    O)=O; CSCC[CH](NC(=O)[CH](CC(O)=O)NC(C)=
    O)C(O)=O; O=C(NC(C(=O)O)CCSC)C(NC(=O)C)C
    C(=O)O; CC(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(
    =O)O; CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]
    (CCSC)C(=O)O    		 N-acetyl-L-alpha-aspartyl-L-methionine
    34750 QRH 2 C36 H38 N O3 P InChI=1S/C36H38NO3P/c38-3
    6(23-13-12-16-30-24-25-34
    -35(28-30)40-29-39-34)37-
    26-14-1-2-15-27-41(31-17-
    6-3-7-18-31,32-19-8-4-9-2
    0-32)33-21-10-5-11-22-33/
    h3-13,16-25,28,41H,1-2,14
    -15,26-27,29H2,(H,37,38)/
    b16-12+,23-13+;
    XYBUESNIYRZZQB-XSDFDVSCSA-N    		 c1ccc(cc1)P(CCCCCCNC(=O)/C=C/C=C/c2ccc3c
    (c2)OCO3)(c4ccccc4)c5ccccc5; c1ccc(cc1)P
    (CCCCCCNC(=O)C=CC=Cc2ccc3c(c2)OCO3)(c4cc
    ccc4)c5ccccc5; O=C(NCCCCCC[PH](c1ccccc1)
    (c2ccccc2)c3ccccc3)C=CC=Cc4ccc5OCOc5c4;
    O=C(NCCCCCC[PH](c1ccccc1)(c2ccccc2)c3ccc
    cc3)/C=C/C=C/c4ccc5OCOc5c4    		 (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-~{N}-[6-(triphenyl-$l^{5}-phosphanyl)hexyl]penta-2,4-dienamide
    34751 QRI 1 C19 H19 N3 O5 InChI=1S/C19H19N3O5/c1-20
    -19(27)21-11-7-5-10(6-8-1
    1)17(24)22-16-12-3-2-4-15
    (23)13(12)9-14(16)18(25)2
    6/h2-8,14,16,23H,9H2,1H3,
    (H,22,24)(H,25,26)(H2,20,
    21,27)/t14-,16+/m1/s1;
    AIAOTJWQHRPTHB-ZBFHGGJFSA-N    		 CNC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3c(O
    )cccc23)C(O)=O; CNC(=O)Nc1ccc(cc1)C(=O)N
    C2c3cccc(c3CC2C(=O)O)O; CNC(=O)Nc1ccc(cc
    1)C(=O)N[C@H]2c3cccc(c3C[C@H]2C(=O)O)O;
    CNC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2[C@@H](Cc
    3c(O)cccc23)C(O)=O; CNC(=O)Nc1ccc(cc1)C(
    =O)NC1c2cccc(O)c2CC1C(=O)O    		 (1R,2R)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
    34752 QRJ 6 C12 H26 B N2 O5 InChI=1S/C12H24BN2O5/c14-
    12(10(16)17)7-11(3-5-15-8
    -11)6-9(12)2-1-4-13(18,19
    )20/h9,15,18-20H,1-8,14H2
    ,(H,16,17)/q-1/p+2/t9-,11
    -,12-/m0/s1;
    IOCRPFIKFQALKS-DLOVCJGASA-P    		 OC(C2(CC1(C[NH2+]CC1)CC2CCC[B-](O)(O)O)[
    NH3+])=O; [NH3+][C]1(C[C]2(CC[NH2+]C2)C[
    CH]1CCC[B-](O)(O)O)C(O)=O; [NH3+][C@]1(C
    [C@]2(CC[NH2+]C2)C[C@@H]1CCC[B-](O)(O)O)
    C(O)=O; [B-](CCCC1CC2(CC[NH2+]C2)CC1(C(=
    O)O)[NH3+])(O)(O)O; [B-](CCC[C@H]1C[C@@]
    2(CC[NH2+]C2)C[C@]1(C(=O)O)[NH3+])(O)(O)
    O    		 {3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)
    34753 QRL
    ZINC000001841229    		 1 C7 H14 O S InChI=1S/C7H14OS/c1-3-4-5
    -6-7(8)9-2/h3-6H2,1-2H3;
    AKGAHYLJHAOPKQ-UHFFFAOYSA-N    		 CCCCCC(=O)SC S-methyl hexanethioate
    34754 QRM 3 C7 H9 N O2 InChI=1S/C7H9NO2/c8-6-3-1
    -2-5(4-6)7(9)10/h3-4H,1-2
    ,8H2,(H,9,10);
    CMKSBGMWHUXBKM-UHFFFAOYSA-N    		 C1CC(=CC(=C1)N)C(=O)O; C(=O)(O)C=1CCC=C(
    C=1)N; NC1=CCCC(=C1)C(O)=O    		 3-aminocyclohexa-1,3-diene-1-carboxylic acid
    34755 QRN 2 C16 H15 N O2 S InChI=1S/C16H15NO2S/c1-19
    -14-8-6-11(10-13(14)18)7-
    9-16-17-12-4-2-3-5-15(12)
    20-16/h2-6,8,10,18H,7,9H2
    ,1H3;
    QNHPMOUOOZOFMX-UHFFFAOYSA-N    		 COc1ccc(CCc2sc3ccccc3n2)cc1O; COc1ccc(cc
    1O)CCc2nc3ccccc3s2    		 5-[2-(1,3-benzothiazol-2-yl)ethyl]-2-methoxy-phenol
    34756 QRO
    CHEMBL3991402
    ZINC000095920675    		 2 C13 H10 F2 N2 O4 InChI=1S/C13H10F2N2O4/c14
    -8-4-2-6(5-9(8)15)1-3-7-1
    0(12(19)20)16-13(21)17-11
    (7)18/h2,4-5H,1,3H2,(H,19
    ,20)(H2,16,17,18,21);
    KTXYBNZQKHWXBC-UHFFFAOYSA-N    		 OC(=O)C1=C(CCc2ccc(F)c(F)c2)C(=O)NC(=O)N
    1; c1cc(c(cc1CCC2=C(NC(=O)NC2=O)C(=O)O)F
    )F; O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(F)c
    (F)c2    		 5-[2-(3,4-difluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    34757 QRP
    CHEMBL563557
    ZINC000001582158    		 43 C16 H17 N3 O2 InChI=1S/C16H17N3O2/c20-1
    5-14-6-3-7-19(14)16(21)13
    (18-15)8-10-9-17-12-5-2-1
    -4-11(10)12/h1-2,4-5,9,13
    -14,17H,3,6-8H2,(H,18,20)
    /t13-,14-/m0/s1;
    RYFZBPVMVYTEKZ-KBPBESRZSA-N    		 c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N4CCC[C@
    H]4C(=O)N3; O=C1N4C(C(=O)NC1Cc3c2ccccc2n
    c3)CCC4; c1ccc2c(c1)c(c[nH]2)CC3C(=O)N4C
    CCC4C(=O)N3; O=C1N[C@@H](Cc2c[nH]c3ccccc
    23)C(=O)N4CCC[C@@H]14; O=C1N[CH](Cc2c[nH
    ]c3ccccc23)C(=O)N4CCC[CH]14    		 (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;
    Brevianamide F;
    cyclo-L-Trp-L-Pro
    34758 QRQ 1 C18 H19 N O3 S InChI=1S/C18H19NO3S/c1-20
    -14-10-12(11-15(21-2)18(1
    4)22-3)8-9-17-19-13-6-4-5
    -7-16(13)23-17/h4-7,10-11
    H,8-9H2,1-3H3;
    FTRLQDNXNMGZPN-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)CCc2nc3ccccc3s2; COc1c
    c(CCc2sc3ccccc3n2)cc(OC)c1OC    		 2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
    34759 QRR 1 C18 H20 Cl N5 O InChI=1S/C18H20ClN5O/c1-2
    1-18-22-11-12-10-14(13-6-
    2-3-7-15(13)19)17(25)24(1
    6(12)23-18)9-5-4-8-20/h2-
    3,6-7,10-11H,4-5,8-9,20H2
    ,1H3,(H,21,22,23);
    DVQJNPZTPKFTFL-UHFFFAOYSA-N    		 CNc1ncc2c(n1)N(C(=O)C(=C2)c3ccccc3Cl)CCC
    CN; CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cccc
    c3Cl    		 8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
    34760 QRS 1 C24 H24 Cl2 N4 O2 InChI=1S/C24H24Cl2N4O2/c1
    -24(17-7-8-19(25)20(26)11
    -17,29-22(31)16-9-10-30(2
    )14-16)23(32)28-21-13-27-
    12-15-5-3-4-6-18(15)21/h3
    -8,11-13,16H,9-10,14H2,1-
    2H3,(H,28,32)(H,29,31)/t1
    6-,24+/m0/s1;
    CDOWQSLSBXGJJG-UPCLLVRISA-N    		 C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2
    cccc3)NC(=O)[C@H]4CCN(C4)C; O=C(NC(C)(c1
    ccc(Cl)c(Cl)c1)C(=O)Nc1cncc2ccccc21)C1CC
    N(C)C1; CN1CC[CH](C1)C(=O)N[C](C)(C(=O)N
    c2cncc3ccccc23)c4ccc(Cl)c(Cl)c4; CN1CC[C
    @@H](C1)C(=O)N[C@@](C)(C(=O)Nc2cncc3cccc
    c23)c4ccc(Cl)c(Cl)c4; CC(c1ccc(c(c1)Cl)C
    l)(C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCN(C4)C    		 (3S)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-1-methylpyrrolidine-3-carboxamide
    34761 QRT 1 C10 H14 N3 O10 P InChI=1S/C10H14N3O10P/c11
    -8(17)3-1-5(14)12-10(18)1
    3(3)9-7(16)6(15)4(23-9)2-
    22-24(19,20)21/h1,4,6-7,9
    ,15-16H,2H2,(H2,11,17)(H,
    12,14,18)(H2,19,20,21)/t4
    -,6-,7-,9-/m1/s1;
    NQGAULDDRYFBMS-FJGDRVTGSA-N    		 C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)O)C(=O)N; C1=C(N(C(
    =O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O
    )N; NC(=O)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO
    [P](O)(O)=O)[CH](O)[CH]2O; NC(=O)C1=CC(=
    O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C
    @@H](O)[C@H]2O    		 [(2~{R},3~{S},4~{R},5~{R})-5-[6-aminocarbonyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    34762 QRU 2 C21 H21 N3 O5 InChI=1S/C21H21N3O5/c25-1
    7-3-1-2-14-15(17)10-16(20
    (27)28)18(14)24-19(26)11-
    4-6-12(7-5-11)22-21(29)23
    -13-8-9-13/h1-7,13,16,18,
    25H,8-10H2,(H,24,26)(H,27
    ,28)(H2,22,23,29)/t16-,18
    +/m1/s1;
    HULQKGAWTDMSSA-AEFFLSMTSA-N    		 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)NC(=O
    )NC4CC4)C(=O)O; OC(=O)[CH]1Cc2c(O)cccc2[
    CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3; OC(=O)
    [C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC
    (=O)NC4CC4)cc3; O=C(NC1CC1)Nc1ccc(cc1)C(
    =O)NC1c2cccc(O)c2CC1C(=O)O; c1cc2c(c(c1)
    O)C[C@H]([C@H]2NC(=O)c3ccc(cc3)NC(=O)NC4
    CC4)C(=O)O    		 (1R,2R)-1-[4-(cyclopropylcarbamamido)benzamido]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
    34763 QRV 0 C20 H27 F N6 O8 P InChI=1S/C20H26FN6O8P/c21
    -14-16(29)13(10-34-36(31,
    32)33)35-19(14)27-11-26(1
    5-17(27)23-20(22)24-18(15
    )30)7-6-25(8-9-28)12-4-2-
    1-3-5-12/h1-5,11,13-14,16
    ,19,28-29H,6-10H2,(H4-,22
    ,23,24,30,31,32,33)/p+1/t
    13-,14+,16-,19-/m1/s1;
    CYGUEJJPPJBMNJ-QHHYFVSCSA-O    		 c1ccc(cc1)N(CC[n+]2cn(c3c2C(=O)NC(=N3)N)
    C4C(C(C(O4)COP(=O)(O)O)O)F)CCO; c1ccc(cc
    1)N(CC[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C
    @H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F)CCO;
    c3n(C1C(C(C(COP(O)(O)=O)O1)O)F)c2c(C(NC
    (N)=N2)=O)[n+]3CCN(c4ccccc4)CCO; NC1=Nc2
    n(c[n+](CCN(CCO)c3ccccc3)c2C(=O)N1)[C@@H
    ]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]4F
    ; NC1=Nc2n(c[n+](CCN(CCO)c3ccccc3)c2C(=O
    )N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]
    4F    		 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-{2-[(2-hydroxyethyl)(phenyl)amino]ethyl}-6-oxo-6,9-dihydro-1H-purin-7-ium
    34764 QRW
    CHEMBL1738877
    ZINC000038226912    		 2 C24 H21 F3 N6 O InChI=1S/C24H21F3N6O/c1-3
    3-21(31-32-22(33)16-9-11-
    28-12-10-16)15-29-19-7-4-
    6-17(13-19)23(34)30-14-18
    -5-2-3-8-20(18)24(25,26)2
    7/h2-13,29H,14-15H2,1H3,(
    H,30,34);
    WFOVEDJTASPCIR-UHFFFAOYSA-N    		 FC(F)(F)c1ccccc1CNC(=O)c4cc(NCc3nnc(c2cc
    ncc2)n3C)ccc4; Cn1c(nnc1c2ccncc2)CNc3ccc
    c(c3)C(=O)NCc4ccccc4C(F)(F)F; Cn1c(CNc2c
    ccc(c2)C(=O)NCc3ccccc3C(F)(F)F)nnc1c4ccn
    cc4    		 3-({[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)-N-[2-(trifluoromethyl)benzyl]benzamide
    34765 QRX
    CHEMBL1738878
    ZINC000013984048    		 1 C24 H23 F2 N7 O InChI=1S/C24H23F2N7O/c1-2
    -11-33-22(31-32-23(33)21-
    9-10-27-15-30-21)14-28-17
    -6-3-5-16(12-17)24(34)29-
    13-18-19(25)7-4-8-20(18)2
    6/h3-10,12,15,28H,2,11,13
    -14H2,1H3,(H,29,34);
    VWBSMGFTNCQOMB-UHFFFAOYSA-N    		 Fc1cccc(F)c1CNC(=O)c2cc(ccc2)NCc4nnc(c3n
    cncc3)n4CCC; CCCn1c(nnc1c2ccncn2)CNc3ccc
    c(c3)C(=O)NCc4c(cccc4F)F; CCCn1c(CNc2ccc
    c(c2)C(=O)NCc3c(F)cccc3F)nnc1c4ccncn4    		 N-(2,6-difluorobenzyl)-3-({[4-propyl-5-(pyrimidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
    34766 QRY
    ZINC000022089605    		 1 C24 H23 N3 O3 S InChI=1S/C24H23N3O3S/c25-
    31(29,30)19-12-10-17(11-1
    3-19)14-15-26-23(18-6-2-1
    -3-7-18)24(28)21-16-27-22
    -9-5-4-8-20(21)22/h1-13,1
    6,23,26-27H,14-15H2,(H2,2
    5,29,30)/t23-/m1/s1;
    GLJNFDHGTNKTJR-HSZRJFAPSA-N    		 c1ccc(cc1)C(C(=O)c2c[nH]c3c2cccc3)NCCc4c
    cc(cc4)S(=O)(=O)N; N[S](=O)(=O)c1ccc(CCN
    [CH](C(=O)c2c[nH]c3ccccc23)c4ccccc4)cc1;
    c1(ccc(S(N)(=O)=O)cc1)CCNC(c2ccccc2)C(c
    4cnc3ccccc34)=O; c1ccc(cc1)[C@H](C(=O)c2
    c[nH]c3c2cccc3)NCCc4ccc(cc4)S(=O)(=O)N;
    N[S](=O)(=O)c1ccc(CCN[C@@H](C(=O)c2c[nH]
    c3ccccc23)c4ccccc4)cc1    		 4-(2-{[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]amino}ethyl)benzene-1-sulfonamide
    34767 QRZ 1 C10 H14 N3 O9 P S InChI=1S/C10H14N3O9PS/c11
    -8(24)3-1-5(14)12-10(17)1
    3(3)9-7(16)6(15)4(22-9)2-
    21-23(18,19)20/h1,4,6-7,9
    ,15-16H,2H2,(H2,11,24)(H,
    12,14,17)(H2,18,19,20)/t4
    -,6-,7-,9-/m1/s1;
    FOTDNYQDMJFRSX-FJGDRVTGSA-N    		 C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O
    )O)O)C(=S)N; NC(=S)C1=CC(=O)NC(=O)N1[CH]
    2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O; NC(=
    S)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O
    )(O)=O)[C@@H](O)[C@H]2O; C1=C(N(C(=O)NC1
    =O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(
    O)O)O)O)C(=S)N    		 [(2~{R},3~{S},4~{R},5~{R})-5-[6-carbamothioyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    34768 QS0
    CHEMBL3421968
    ZINC000096170450    		 5 C24 H27 N7 O InChI=1S/C24H27N7O/c1-29-
    10-12-31(13-11-29)17-4-5-
    21(23(14-17)32-3)28-24-26
    -9-7-20(27-24)19-16-30(2)
    22-15-25-8-6-18(19)22/h4-
    9,14-16H,10-13H2,1-3H3,(H
    ,26,27,28);
    ZYVXTMKTGDARKR-UHFFFAOYSA-N    		 Cn1cc(c2c1cncc2)c3ccnc(n3)Nc4ccc(cc4OC)N
    5CCN(CC5)C; COc1cc(ccc1Nc2nccc(n2)c3cn(C
    )c4cnccc34)N5CCN(C)CC5    		 N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;
    N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
    34769 QS1
    CHEMBL4641354    		 1 C27 H26 N6 O InChI=1S/C27H26N6O/c1-19(
    21-10-8-20(14-28)9-11-21)
    15-30-26(22-6-4-3-5-7-22)
    27(34)32-25-13-12-23(16-2
    9-25)24-17-31-33(2)18-24/
    h3-13,16-19,26,30H,15H2,1
    -2H3,(H,29,32,34)/t19-,26
    -/m1/s1;
    SEDFZSHSBUXKAC-NIYFSFCBSA-N    		 CC(CNC(c1ccccc1)C(=O)Nc2ccc(cn2)c3cnn(c3
    )C)c4ccc(cc4)C#N; c1cc(C#N)ccc1C(CNC(c2c
    cccc2)C(Nc3ccc(cn3)c4cn(nc4)C)=O)C; C[CH
    ](CN[CH](C(=O)Nc1ccc(cn1)c2cnn(C)c2)c3cc
    ccc3)c4ccc(cc4)C#N; C[C@H](CN[C@@H](C(=O
    )Nc1ccc(cn1)c2cnn(C)c2)c3ccccc3)c4ccc(cc
    4)C#N; C[C@H](CN[C@H](c1ccccc1)C(=O)Nc2c
    cc(cn2)c3cnn(c3)C)c4ccc(cc4)C#N    		 (2R)-2-{[(2S)-2-(4-cyanophenyl)propyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
    34770 QS2 14 C41 H54 O2 InChI=1S/C41H54O2/c1-31(1
    9-14-21-33(3)23-16-24-36(
    6)40(42)29-30-41(9,10)43-
    11)17-12-13-18-32(2)20-15
    -22-34(4)25-27-39-28-26-3
    5(5)37(7)38(39)8/h12-28H,
    29-30H2,1-11H3/b13-12+,19
    -14+,20-15+,23-16+,27-25+
    ,31-17+,32-18+,33-21+,34-
    22-,36-24+;
    FSQZIFSGNDUYRQ-KKGQYTAFSA-N    		 COC(C)(C)CCC(=O)C(/C)=C/C=C/C(C)=C/C=C/C
    (C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\c1ccc(C)
    c(C)c1C; Cc1ccc(c(c1C)C)C=CC(=CC=CC(=CC=
    CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)O
    C)C)C; Cc1ccc(c(c1C)C)/C=C/C(=C\C=C\C(=C
    \C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C(=
    O)CCC(C)(C)OC)\C)/C; COC(C)(C)CCC(=O)C(C
    )=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C
    =Cc1ccc(C)c(C)c1C    		 9-cis-okenone
    34771 QS3 1 C21 H16 Cl N3 O3 InChI=1S/C21H16ClN3O3/c1-
    24-20(27)25(17-12-23-11-1
    3-4-2-3-5-15(13)17)19(26)
    21(24)8-9-28-18-7-6-14(22
    )10-16(18)21/h2-7,10-12H,
    8-9H2,1H3/t21-/m0/s1;
    JBTXEVNTEFVYSG-NRFANRHFSA-N    		 CN1C(=O)N(C(=O)[C@@]12CCOc3ccc(Cl)cc23)c
    4cncc5ccccc45; CN1C(=O)N(C(=O)[C@@]12CCO
    c3c2cc(cc3)Cl)c4cncc5c4cccc5; CN1C(=O)N(
    C(=O)[C]12CCOc3ccc(Cl)cc23)c4cncc5ccccc4
    5; Clc1ccc2OCCC3(C(=O)N(C(=O)N3C)c3cncc4
    ccccc43)c2c1; CN1C(=O)N(C(=O)C12CCOc3c2c
    c(cc3)Cl)c4cncc5c4cccc5    		 (1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-3'-methyl-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione
    34772 QS4
    ZINC000000507896    		 1 C17 H22 N2 O InChI=1S/C17H22N2O/c1-12-
    7-5-6-10-19(12)11-16(20)1
    7-13(2)18-15-9-4-3-8-14(1
    5)17/h3-4,8-9,12,18H,5-7,
    10-11H2,1-2H3/t12-/m1/s1;
    VMIOFZFIOOEUFH-GFCCVEGCSA-N    		 Cc1c(c2ccccc2[nH]1)C(=O)CN3CCCC[C@H]3C;
    C1CC(N(CC1)CC(c2c(C)nc3ccccc23)=O)C; C[C
    @@H]1CCCCN1CC(=O)c2c(C)[nH]c3ccccc23; Cc
    1c(c2ccccc2[nH]1)C(=O)CN3CCCCC3C; C[CH]1
    CCCCN1CC(=O)c2c(C)[nH]c3ccccc23    		 1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethan-1-one
    34773 QS5
    CHEMBL3752054
    ZINC000144218975    		 1 C26 H28 N2 O5 InChI=1S/C26H28N2O5/c1-18
    -3-12-23(33-18)25(30)28-2
    1-8-4-19(5-9-21)24(29)27-
    17-26(13-15-32-16-14-26)2
    0-6-10-22(31-2)11-7-20/h3
    -12H,13-17H2,1-2H3,(H,27,
    29)(H,28,30);
    UKLWMTAVXDIMIA-UHFFFAOYSA-N    		 COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O
    )c4oc(C)cc4)cc3; Cc1ccc(o1)C(=O)Nc2ccc(c
    c2)C(=O)NCC3(CCOCC3)c4ccc(cc4)OC    		 N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)-5-methylfuran-2-carboxamide
    34774 QS6 1 C11 H14 N4 O InChI=1S/C11H14N4O/c16-8-
    2-1-7(5-8)15-11-9-3-4-12-
    10(9)13-6-14-11/h3-4,6-8,
    16H,1-2,5H2,(H2,12,13,14,
    15)/t7-,8+/m0/s1;
    AVBQUGKPWKWVAT-JGVFFNPUSA-N    		 OC1CCC(C1)Nc1ncnc2[NH]ccc21; c1c[nH]c2c1
    c(ncn2)N[C@H]3CC[C@H](C3)O; O[CH]1CC[CH]
    (C1)Nc2ncnc3[nH]ccc23; O[C@@H]1CC[C@@H](
    C1)Nc2ncnc3[nH]ccc23; c1c[nH]c2c1c(ncn2)
    NC3CCC(C3)O    		 (1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol
    34775 QS7
    CHEMBL4761518    		 1 C23 H23 Cl2 N5 O5 InChI=1S/C23H23Cl2N5O5/c1
    -5-17(31)27-13-9-35-10-14
    (13)28-23-26-8-11-6-12(22
    (32)30(2)21(11)29-23)18-1
    9(24)15(33-3)7-16(34-4)20
    (18)25/h5-8,13-14H,1,9-10
    H2,2-4H3,(H,27,31)(H,26,2
    8,29)/t13-,14+/m0/s1;
    ZIJVLVUPDVUSMA-UONOGXRCSA-N    		 c13nc(ncc1C=C(c2c(c(OC)cc(c2Cl)OC)Cl)C(N
    3C)=O)NC4C(COC4)NC(=O)[C@H]=C; CN1c2c(cn
    c(n2)N[C@@H]3COC[C@@H]3NC(=O)C=C)C=C(C1=
    O)c4c(c(cc(c4Cl)OC)OC)Cl; COc1cc(OC)c(Cl
    )c(c1Cl)C2=Cc3cnc(N[CH]4COC[CH]4NC(=O)C=
    C)nc3N(C)C2=O; CN1c2c(cnc(n2)NC3COCC3NC(
    =O)C=C)C=C(C1=O)c4c(c(cc(c4Cl)OC)OC)Cl;
    COc1cc(OC)c(Cl)c(c1Cl)C2=Cc3cnc(N[C@@H]4
    COC[C@@H]4NC(=O)C=C)nc3N(C)C2=O    		 N-[(3R,4S)-4-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl]amino}oxolan-3-yl]prop-2-enamide
    34776 QS8 2 C6 H11 F N2 O5 S InChI=1S/C6H11FN2O5S/c7-6
    -2-1-5(3-9(6)4-10)8-14-15
    (11,12)13/h4-6,8H,1-3H2,(
    H,11,12,13)/t5-,6+/m1/s1;
    NHFNUMMVPZGHRV-RITPCOANSA-N    		 C1CC(N(CC1NOS(=O)(=O)O)C=O)F; O[S](=O)(=
    O)ON[C@@H]1CC[C@@H](F)N(C1)C=O; O[S](=O)
    (=O)ON[CH]1CC[CH](F)N(C1)C=O; C1C[C@H](N
    (C[C@@H]1NOS(=O)(=O)O)C=O)F    		 [[(3~{R},6~{R})-6-fluoranyl-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
    34777 QSA 0 C21 H20 N3 O S InChI=1S/C21H19N3OS/c1-22
    -20(25)14-24-18-9-5-6-10-
    19(18)26-21(24)13-15-11-1
    2-23(2)17-8-4-3-7-16(15)1
    7/h3-13H,14H2,1-2H3/p+1;
    TZTFXKRTFIOKBN-UHFFFAOYSA-O    		 CNC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3ccc
    c4)C; CNC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=C
    N(c4c3cccc4)C; CNC(=O)C[n+]1c(sc2ccccc12
    )C=C3C=CN(C)c4ccccc34; CNC(=O)C[n+]1c(sc
    2ccccc12)\C=C3/C=CN(C)c4ccccc34; C\1=CN(
    C)c4ccccc4C/1=C\c2[n+](CC(NC)=O)c3c(s2)c
    ccc3    		 ~{N}-methyl-2-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-yl]ethanamide
    34778 QSB
    ZINC000002566180    		 6 C7 H5 Br O3 InChI=1S/C7H5BrO3/c8-5-3-
    4(7(10)11)1-2-6(5)9/h1-3,
    9H,(H,10,11);
    XMEQDAIDOBVHEK-UHFFFAOYSA-N    		 OC(=O)c1ccc(O)c(Br)c1; c1cc(c(cc1C(=O)O)
    Br)O    		 3 bromo 4 hydroxybenzoic acid;
    3-bromanyl-4-oxidanyl-benzoic acid
    34779 QSC
    CHEMBL19969
    ZINC000006037146    		 4 C8 H11 N InChI=1S/C8H11N/c1-7(9)8-
    5-3-2-4-6-8/h2-7H,9H2,1H3
    /t7-/m1/s1;
    RQEUFEKYXDPUSK-SSDOTTSWSA-N    		 C[C@H](c1ccccc1)N; C[CH](N)c1ccccc1; C[C
    @@H](N)c1ccccc1; NC(c1ccccc1)C; CC(c1ccc
    cc1)N    		 (1R)-1-phenylethanamine
    34780 QSD
    CHEMBL4636118    		 1 C26 H24 N6 O InChI=1S/C26H24N6O/c1-32-
    18-23(17-30-32)22-11-12-2
    4(29-16-22)31-26(33)25(21
    -5-3-2-4-6-21)28-14-13-19
    -7-9-20(15-27)10-8-19/h2-
    12,16-18,25,28H,13-14H2,1
    H3,(H,29,31,33)/t25-/m1/s
    1;
    ZJGMOHOOSGHFMJ-RUZDIDTESA-N    		 Cn1cc(cn1)c2ccc(nc2)NC(=O)C(c3ccccc3)NCC
    c4ccc(cc4)C#N; Cn1cc(cn1)c2ccc(nc2)NC(=O
    )[C@@H](c3ccccc3)NCCc4ccc(cc4)C#N; Cn1cc
    (cn1)c2ccc(NC(=O)[C@H](NCCc3ccc(cc3)C#N)
    c4ccccc4)nc2; Cn1cc(cn1)c2ccc(NC(=O)[CH]
    (NCCc3ccc(cc3)C#N)c4ccccc4)nc2; Cn1ncc(c
    1)c2cnc(cc2)NC(=O)C(c3ccccc3)NCCc4ccc(C#
    N)cc4    		 (2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
    34781 QSE
    ZINC000056874224    		 28 C41 H54 O2 InChI=1S/C41H54O2/c1-31(1
    9-14-21-33(3)23-16-24-36(
    6)40(42)29-30-41(9,10)43-
    11)17-12-13-18-32(2)20-15
    -22-34(4)25-27-39-28-26-3
    5(5)37(7)38(39)8/h12-28H,
    29-30H2,1-11H3/b13-12+,19
    -14+,20-15+,23-16+,27-25+
    ,31-17+,32-18+,33-21+,34-
    22+,36-24+;
    FSQZIFSGNDUYRQ-TYKRLFMMSA-N    		 Cc1ccc(c(c1C)C)C=CC(=CC=CC(=CC=CC=C(C)C=
    CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)OC)C)C; CO
    C(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C
    )=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1ccc(C)c(
    C)c1C; COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=
    CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)
    c1C; Cc1ccc(c(c1C)C)/C=C/C(=C/C=C/C(=C/C
    =C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)
    CCC(C)(C)OC)/C)/C    		 all-trans okenone
    34782 QSF 1 C19 H14 Cl N3 O2 InChI=1S/C19H14ClN3O2/c1-
    19(14-8-12(20)6-7-15(14)2
    2-17(19)24)18(25)23-16-10
    -21-9-11-4-2-3-5-13(11)16
    /h2-10H,1H3,(H,22,24)(H,2
    3,25)/t19-/m0/s1;
    FZPBWXZGXXKTLK-IBGZPJMESA-N    		 C[C@]1(C(=O)Nc2ccc(Cl)cc12)C(=O)Nc3cncc4
    ccccc34; Clc1cc2c(cc1)NC(=O)C2(C)C(=O)Nc
    1cncc2ccccc21; CC1(c2cc(ccc2NC1=O)Cl)C(=
    O)Nc3cncc4c3cccc4; C[C@@]1(c2cc(ccc2NC1=
    O)Cl)C(=O)Nc3cncc4c3cccc4; C[C]1(C(=O)Nc
    2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34    		 (3S)-5-chloro-N-(isoquinolin-4-yl)-3-methyl-2-oxo-2,3-dihydro-1H-indole-3-carboxamide
    34783 QSG 4 C32 H48 N10 O20 InChI=1S/C32H48N10O20/c43
    -5-13-15(45)17(47)23(53)3
    1(61-13)35-29(57)21(51)19
    (49)27(55)33-1-9-3-41(39-
    37-9)11-7-59-26-12(8-60-2
    5(11)26)42-4-10(38-40-42)
    2-34-28(56)20(50)22(52)30
    (58)36-32-24(54)18(48)16(
    46)14(6-44)62-32/h3-4,11-
    26,31-32,43-54H,1-2,5-8H2
    ,(H,33,55)(H,34,56)(H,35,
    57)(H,36,58)/t11-,12-,13+
    ,14+,15-,16-,17-,18+,19+,
    20+,21+,22+,23+,24+,25+,2
    6+,31+,32+/m0/s1;
    JJYDUQGILJLGLW-XRTDXAHQSA-N    		 OC[CH]1O[CH](NC(=O)[CH](O)[CH](O)C(=O)NC
    c2cn(nn2)[CH]3CO[CH]4[CH](CO[CH]34)n5cc(
    CNC(=O)[CH](O)[CH](O)C(=O)N[CH]6O[CH](CO
    )[CH](O)[CH](O)[CH]6O)nn5)[CH](O)[CH](O)
    [CH]1O; c1c(nnn1C2COC3C2OCC3n4cc(nn4)CNC
    (=O)C(C(C(=O)NC5C(C(C(C(O5)CO)O)O)O)O)O)
    CNC(=O)C(C(C(=O)NC6C(C(C(C(O6)CO)O)O)O)O
    )O; OC[C@H]1O[C@@H](NC(=O)[C@H](O)[C@@H]
    (O)C(=O)NCc2cn(nn2)[C@H]3CO[C@@H]4[C@H](
    CO[C@H]34)n5cc(CNC(=O)[C@H](O)[C@@H](O)C
    (=O)N[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[
    C@H]6O)nn5)[C@H](O)[C@@H](O)[C@H]1O; N(C
    c5nnn(C4C3C(C(n2nnc(CNC(C(C(C(NC1C(C(C(C
    (CO)O1)O)O)O)=O)O)O)=O)c2)CO3)OC4)c5)C(C
    (C(C(NC6C(C(C(C(CO)O6)O)O)O)=O)O)O)=O; c
    1c(nnn1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n4c
    c(nn4)CNC(=O)[C@@H]([C@H](C(=O)N[C@H]5[C
    @@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)C
    NC(=O)[C@@H]([C@H](C(=O)N[C@H]6[C@@H]([C
    @H]([C@H]([C@H](O6)CO)O)O)O)O)O    		 (2R,3R)-N-[(1-{(3S,3aR,6S,6aR)-6-[4-({[(2R,3R)-2,3-dihydroxy-4-oxo-4-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]amino}butanoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]hexahydrofuro[3,2-b]furan-3-yl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydroxy-N'-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]butanediamide (non-preferred name)
    34784 QSH
    CHEMBL3181991
    ZINC000000056596    		 3 C7 H4 Br2 O3 InChI=1S/C7H4Br2O3/c8-4-1
    -3(7(11)12)2-5(9)6(4)10/h
    1-2,10H,(H,11,12);
    PHWAJJWKNLWZGJ-UHFFFAOYSA-N    		 c1c(cc(c(c1Br)O)Br)C(=O)O; OC(=O)c1cc(Br
    )c(O)c(Br)c1    		 3,5-bis(bromanyl)-4-oxidanyl-benzoic acid
    34785 QSI
    CHEMBL1163072
    ZINC000031976683    		 4 C15 H22 N8 O8 S InChI=1S/C15H22N8O8S/c16-
    6(1-2-8(17)24)14(27)22-32
    (28,29)30-3-7-10(25)11(26
    )15(31-7)23-5-21-9-12(18)
    19-4-20-13(9)23/h4-7,10-1
    1,15,25-26H,1-3,16H2,(H2,
    17,24)(H,22,27)(H2,18,19,
    20)/t6-,7+,10+,11+,15+/m0
    /s1;
    KXWKSWRGZLZHEF-WERHYGNASA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COS(=O)(=O)NC(=O)[C@H](CCC(=O)N)N
    )O)O)N; N[CH](CCC(N)=O)C(=O)N[S](=O)(=O)
    OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncn
    c23; O=C(N)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n
    2cnc1c(ncnc12)N)C(O)C3O; N[C@@H](CCC(N)=
    O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](
    O)[C@@H]1O)n2cnc3c(N)ncnc23; c1nc(c2c(n1
    )n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC
    (=O)N)N)O)O)N    		 5'-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADENOSINE
    34786 QSJ 2 C20 H20 Cl N O4 InChI=1S/C20H20ClNO4/c1-1
    2-9-16(22-11-17(23)18(24)
    20(22)25)10-14(19(12)26-2
    )6-3-13-4-7-15(21)8-5-13/
    h3-10,17-18,23-24H,11H2,1
    -2H3/b6-3+/t17-,18-/m1/s1;
    HMEZTOZNZTWJET-YNDRMARASA-N    		 Cc1cc(cc(c1OC)C=Cc2ccc(cc2)Cl)N3CC(C(C3=
    O)O)O; c2(N1CC(C(C1=O)O)O)cc(c(c(c2)[C@H
    ]=[C@H]c3ccc(cc3)Cl)OC)C; COc1c(C)cc(cc1
    /C=C/c2ccc(Cl)cc2)N3C[C@@H](O)[C@@H](O)C
    3=O; Cc1cc(cc(c1OC)/C=C/c2ccc(cc2)Cl)N3C
    [C@H]([C@H](C3=O)O)O; COc1c(C)cc(cc1C=Cc
    2ccc(Cl)cc2)N3C[CH](O)[CH](O)C3=O    		 (3R,4R)-1-{3-[(E)-2-(4-chlorophenyl)ethenyl]-4-methoxy-5-methylphenyl}-3,4-dihydroxypyrrolidin-2-one
    34787 QSK 0 C10 H13 F3 N3 O7 P InChI=1S/C10H13F3N3O7P/c1
    1-10(12,13)23-7-6(17)4(3-
    21-24(19)20)22-8(7)16-2-1
    -5(14)15-9(16)18/h1-2,4,6
    -8,17,24H,3H2,(H,19,20)(H
    2,14,15,18)/t4-,6-,7-,8-/
    m1/s1;
    IPIXNCWZLCXCPY-XVFCMESISA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[PH](O)=O)
    [CH](O)[CH]2OC(F)(F)F; C1=CN(C(=O)N=C1N)
    [C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)O)O)
    OC(F)(F)F; C1=CN(C(=O)N=C1N)C2C(C(C(O2)C
    OP(=O)O)O)OC(F)(F)F; NC1=NC(=O)N(C=C1)[C
    @@H]2O[C@H](CO[PH](O)=O)[C@@H](O)[C@H]2O
    C(F)(F)F    		 [(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic acid
    34788 QSL 2 C10 H12 N4 O2 S InChI=1S/C10H12N4O2S/c15-
    17(16)4-7(5-17)3-12-10-8-
    1-2-11-9(8)13-6-14-10/h1-
    2,6-7H,3-5H2,(H2,11,12,13
    ,14);
    HQLHPXNPOGHZFK-UHFFFAOYSA-N    		 O=S1(=O)CC(CNc2ncnc3[NH]ccc23)C1; c1c[nH
    ]c2c1c(ncn2)NCC3CS(=O)(=O)C3; O=[S]1(=O)
    CC(CNc2ncnc3[nH]ccc23)C1    		 3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
    34789 QSM 4 C24 H30 N2 O2 InChI=1S/C24H30N2O2/c1-15
    (2)23-19-13-17(16-9-11-25
    -12-10-16)5-7-20(19)26-24
    (23)18-6-8-21(27-3)22(14-
    18)28-4/h5-8,13-16,25-26H
    ,9-12H2,1-4H3;
    XKWJVTCJPRLPJR-UHFFFAOYSA-N    		 COc1ccc(cc1OC)c2[nH]c3ccc(cc3c2C(C)C)C4C
    CNCC4; N4CCC(c3cc2c(nc(c1cc(c(OC)cc1)OC)
    c2C(C)C)cc3)CC4; CC(C)c1c2cc(ccc2[nH]c1c
    3ccc(c(c3)OC)OC)C4CCNCC4    		 2-(3,4-dimethoxyphenyl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole
    34790 QSN
    CHEMBL1738879
    ZINC000035996436    		 1 C12 H10 N6 O6 S InChI=1S/C12H10N6O6S/c1-2
    5(23,24)15-17-11(19)7-4-9
    (16-3-2-13-6-16)10(18(21)
    22)5-8(7)14-12(17)20/h2-6
    ,15H,1H3,(H,14,20);
    CSIKZRHFFDICGQ-UHFFFAOYSA-N    		 C[S](=O)(=O)NN1C(=O)Nc2cc(c(cc2C1=O)n3cc
    nc3)[N+]([O-])=O; CS(=O)(=O)NN1C(=O)c2cc
    (c(cc2NC1=O)[N+](=O)[O-])n3ccnc3; [O-][N
    +](=O)c2c(n1ccnc1)cc3C(=O)N(C(=O)Nc3c2)N
    S(=O)(=O)C    		 N-[6-(1H-imidazol-1-yl)-7-nitro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methanesulfonamide
    34791 QSO
    CHEMBL131921
    DB15334
    ZINC000018847037    		 6 C16 H12 O5 InChI=1S/C16H12O5/c1-20-1
    1-4-2-9(3-5-11)12-8-21-14
    -7-10(17)6-13(18)15(14)16
    (12)19/h2-8,17-18H,1H3;
    WUADCCWRTIWANL-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=COc3cc(cc(c3C2=O)O)O; COc
    1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O; O=C1c3
    c(OC=C1c2ccc(OC)cc2)cc(O)cc3O    		 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one;
    Biochanin A
    34792 QSP 24 C16 H27 N4 O13 P3 S InChI=1S/C16H27N4O13P3S/c
    1-9-12(4-6-32-36(30,31)33
    -35(27,28)29)37-15(16(23,
    34(24,25)26)5-3-13(21)22)
    20(9)8-11-7-18-10(2)19-14
    (11)17/h7,15,23H,3-6,8H2,
    1-2H3,(H,21,22)(H,30,31)(
    H2,17,18,19)(H2,24,25,26)
    (H2,27,28,29)/t15-,16+/m1
    /s1;
    XWZWGSGHSWWOAH-CVEARBPZSA-N    		 Cc1ncc(c(n1)N)CN2[C@H](SC(=C2C)CCOP(=O)(
    O)OP(=O)(O)O)[C@@](CCC(=O)O)(O)P(=O)(O)O
    ; Cc1ncc(CN2[C@H](SC(=C2C)CCO[P](O)(=O)O
    [P](O)(O)=O)[C@](O)(CCC(O)=O)[P](O)(O)=O
    )c(N)n1; Cc1ncc(CN2[CH](SC(=C2C)CCO[P](O
    )(=O)O[P](O)(O)=O)[C](O)(CCC(O)=O)[P](O)
    (O)=O)c(N)n1; Cc1ncc(c(n1)N)CN2C(SC(=C2C
    )CCOP(=O)(O)OP(=O)(O)O)C(CCC(=O)O)(O)P(=
    O)(O)O    		 (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-oxidanyl-4-phosphono-butanoic acid
    34793 QSQ 0 C11 H13 F3 N5 O6 P InChI=1S/C11H13F3N5O6P/c1
    2-11(13,14)25-7-6(20)4(1-
    23-26(21)22)24-10(7)19-3-
    18-5-8(15)16-2-17-9(5)19/
    h2-4,6-7,10,20-22H,1H2,(H
    2,15,16,17)/t4-,6-,7-,10-
    /m1/s1;
    QTJSXSSMPAZFOY-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(O)O)O)O
    C(F)(F)F)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@
    H]([C@@H]([C@H](O3)COP(O)O)O)OC(F)(F)F)N
    ; Nc1ncnc2n(cnc12)[CH]3O[CH](COP(O)O)[CH
    ](O)[CH]3OC(F)(F)F; Nc1ncnc2n(cnc12)[C@@
    H]3O[C@H](COP(O)O)[C@@H](O)[C@H]3OC(F)(F
    )F    		 [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite
    34794 QSR 4 C81 H150 O17 P2 InChI=1S/C81H150O17P2/c1-
    5-9-13-17-21-25-29-33-37-
    41-45-49-53-57-61-65-78(8
    3)91-71-76(97-80(85)67-63
    -59-55-51-47-43-39-35-31-
    27-23-19-15-11-7-3)73-95-
    99(87,88)93-69-75(82)70-9
    4-100(89,90)96-74-77(98-8
    1(86)68-64-60-56-52-48-44
    -40-36-32-28-24-20-16-12-
    8-4)72-92-79(84)66-62-58-
    54-50-46-42-38-34-30-26-2
    2-18-14-10-6-2/h33-40,75-
    77,82H,5-32,41-74H2,1-4H3
    ,(H,87,88)(H,89,90)/b37-3
    3-,38-34-,39-35-,40-36-/t
    76-,77-/m1/s1;
    TWHQNHQPSCPQNY-WVRHUKEESA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC
    (COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC
    )OC(=O)CCCCCCCC=CCCCCCCCC)O)OC(=O)CCCCCC
    CC=CCCCCCCCC; CCCCCCCC/C=C\CCCCCCCC(=O)O
    C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=
    O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C
    =C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)
    O)O; O=C(OC(COC(=O)CCCCCCC\C=C/CCCCCCCC)
    COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCC
    CCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCC
    CCCC)CCCCCCC\C=C/CCCCCCCC; CCCCCCCCC=CCC
    CCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO
    [P](O)(=O)OC[CH](COC(=O)CCCCCCCC=CCCCCCC
    CC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCC
    CC=CCCCCCCCC; CCCCCCCC\C=C/CCCCCCCC(=O)O
    C[C@H](CO[P](O)(=O)OC[C@@H](O)CO[P](O)(=
    O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)O
    C(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\
    C=C/CCCCCCCC    		 (9Z,21R,24R,30R,33R,44Z)-24,27,30-trihydroxy-18,24,30,36-tetraoxo-19,23,25,29,31,35-hexaoxa-24lambda~5~,30lambda~5~-dip hosphatripentaconta-9,44-diene-21,33-diyl (9Z,9'Z)di-octadec-9-enoate;
    tetraoleyl-cardiolipin
    34795 QSS
    CHEMBL1879790
    ZINC000000555435    		 1 C11 H17 N3 InChI=1S/C11H17N3/c1-13-6
    -8-14(9-7-13)11-5-3-2-4-1
    0(11)12/h2-5H,6-9,12H2,1H
    3;
    INWHDRNGZMHXEZ-UHFFFAOYSA-N    		 c1cccc(c1N2CCN(C)CC2)N; CN1CCN(CC1)c2ccc
    cc2N    		 2-(4-methylpiperazin-1-yl)aniline
    34796 QST 9 C10 H17 N O4 S2 InChI=1S/C10H17NO4S2/c1-4
    -15-8(14)10(5-16)11-6(7(1
    2)13)9(2,3)17-10/h6,11,16
    H,4-5H2,1-3H3,(H,12,13)/t
    6-,10+/m0/s1;
    PUOMKKVEJFJZFE-QUBYGPBYSA-N    		 CCOC(=O)C1(NC(C(S1)(C)C)C(=O)O)CS; CCOC(
    =O)[C@]1(CS)N[C@@H](C(O)=O)C(C)(C)S1; CC
    OC(=O)[C@@]1(N[C@H](C(S1)(C)C)C(=O)O)CS;
    CCOC(=O)[C]1(CS)N[CH](C(O)=O)C(C)(C)S1    		 (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
    34797 QSV 0 C20 H24 N8 S InChI=1S/C20H24N8S/c1-11(
    25-27-19(21)23-3)13-5-7-1
    7-15(9-13)16-10-14(6-8-18
    (16)29-17)12(2)26-28-20(2
    2)24-4/h5-10H,1-4H3,(H3,2
    1,23,27)(H3,22,24,28)/b25
    -11+,26-12+;
    XCSSSGMWRCNFBK-KOZSXFMUSA-N    		 CNC(=N)N\N=C(/C)c1ccc2sc3ccc(cc3c2c1)\C(
    C)=N\NC(=N)NC; CC(=NNC(=N)NC)c1ccc2c(c1)
    c3cc(ccc3s2)C(=NNC(=N)NC)C; CNC(=N)NN=C(
    C)c1ccc2sc3ccc(cc3c2c1)C(C)=NNC(=N)NC; N
    (/NC(\NC)=N)=C(/C)c1ccc3c(c1)c2cc(ccc2s3
    )\C(=N\N/C(NC)=N)C; [H]/N=C(\N/N=C(/c1cc
    2c3c(sc2cc1)ccc(c3)/C(=N/N/C(=N/[H])/NC)
    /C)\C)/NC    		 (2E,2'E)-2,2'-{dibenzo[b,d]thiene-2,8-diyldi[(1E)eth-1-yl-1-ylidene]}bis(N-methylhydrazine-1-carboximidamide)
    34798 QSW 5 C12 H13 F O2 S InChI=1S/C12H13FO2S/c13-9
    -3-4-11-10(8-1-2-8)5-6-16
    (14,15)12(11)7-9/h3-4,7-8
    ,10H,1-2,5-6H2/t10-/m1/s1;
    LCGAHPABZOKLPB-SNVBAGLBSA-N    		 c1cc2c(cc1F)S(=O)(=O)CCC2C3CC3; Fc1ccc2[
    C@H](CC[S](=O)(=O)c2c1)C3CC3; c1cc2c(cc1
    F)S(=O)(=O)CC[C@@H]2C3CC3; Fc1ccc2[CH](C
    C[S](=O)(=O)c2c1)C3CC3    		 (4~{R})-4-cyclopropyl-7-fluoranyl-3,4-dihydro-2~{H}-thiochromene 1,1-dioxide;
    BPAM549
    34799 QSX 1 C27 H27 Cl N4 O3 InChI=1S/C27H27ClN4O3/c1-
    31-15-20-11-19(31)16-32(2
    0)25(33)12-27(8-9-35-24-7
    -6-18(28)10-22(24)27)26(3
    4)30-23-14-29-13-17-4-2-3
    -5-21(17)23/h2-7,10,13-14
    ,19-20H,8-9,11-12,15-16H2
    ,1H3,(H,30,34)/t19-,20-,2
    7-/m0/s1;
    QQWBTWVCIPHEIH-OSOCVKALSA-N    		 CN1C[C@@H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4c3
    cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6; CN1C[C@@
    H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4ccc(Cl)cc3
    4)C(=O)Nc5cncc6ccccc56; CN1CC2CC1CN2C(=O
    )CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc
    21; CN1CC2CC1CN2C(=O)CC3(CCOc4c3cc(cc4)C
    l)C(=O)Nc5cncc6c5cccc6; CN1C[CH]2C[CH]1C
    N2C(=O)C[C]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cn
    cc6ccccc56    		 (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    34800 QSY 0 C21 H29 N4 O2 InChI=1S/C21H28N4O2/c1-24
    (15-7-4-3-5-8-15)11-6-12-
    25-14-22-19-17-13-16(27-2
    )9-10-18(17)23-20(19)21(2
    5)26/h9-10,13-15,23H,3-8,
    11-12H2,1-2H3/p+1;
    ZZYFLPWOLNEUGF-UHFFFAOYSA-O    		 c4(ccc3nc1c(N=CN(C1=O)CCC[NH+](C2CCCCC2)
    C)c3c4)OC; C[NH+](CCCN1C=Nc2c3cc(ccc3[nH
    ]c2C1=O)OC)C4CCCCC4; COc1ccc2[nH]c3C(=O)
    N(CCC[NH+](C)C4CCCCC4)C=Nc3c2c1    		 N-[3-(8-methoxy-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-3-yl)propyl]-N-methylcyclohexanaminium
    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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