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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    33401
    QDL
    ZINC000008214964    		 1 C40 H56 O3 InChI=1S/C40H56O3/c1-29(1
    7-13-19-31(3)21-22-36-33(
    5)25-34(41)26-37(36,6)7)1
    5-11-12-16-30(2)18-14-20-
    32(4)23-24-40-38(8,9)27-3
    5(42)28-39(40,10)43-40/h1
    1-24,34-35,41-42H,25-28H2
    ,1-10H3/b12-11+,17-13+,18
    -14+,22-21+,24-23+,29-15+
    ,30-16+,31-19+,32-20+/t34
    -,35+,39-,40+/m1/s1;
    OFNSUWBAQRCHAV-OYQUVCAXSA-N    		 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/
    C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[
    C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C; CC1=C(
    C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[
    C]23O[C]2(C)C[CH](O)CC3(C)C)C(C)(C)C[CH]
    (O)C1; CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(
    =CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)
    O)(C)C)C)C; CC1=C(\C=C\C(C)=C\C=C\C(C)=C
    \C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]23O[C@]2
    (C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1    		 Antheraxanthin;
    (1~{R},3~{S},6~{S})-1,5,5-trimethyl-6-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol
    33402
    QDM
    ZINC000008436954    		 4 C18 H31 N3 O14 P2 InChI=1S/C18H31N3O14P2/c1
    -8-6-21(18(26)19-16(8)25)
    12-5-10(22)11(33-12)7-31-
    36(27,28)35-37(29,30)34-1
    7-15(24)13(20(3)4)14(23)9
    (2)32-17/h6,9-15,17,22-24
    H,5,7H2,1-4H3,(H,27,28)(H
    ,29,30)(H,19,25,26)/t9-,1
    0+,11-,12-,13+,14-,15-,17
    -/m1/s1;
    IJJNPDQFXCRKOA-WHRNYZGVSA-N    		 C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=
    O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)
    N3C=C(C(=O)NC3=O)C)O)O)N(C)C)O; C[CH]1O[
    CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C
    [CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH]([C
    H]1O)N(C)C; CC1C(C(C(C(O1)OP(=O)(O)OP(=O
    )(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)N
    (C)C)O; O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)CO
    P(=O)(OP(=O)(OC3OC(C(O)C(N(C)C)C3O)C)O)O
    )C; C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)
    OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC
    3=O)[C@H](O)[C@H]([C@@H]1O)N(C)C    		 TDP-3,6-dideoxy-3-N,N-dimethylglucose
    33403
    QDN
    CHEMBL1294
    DB00908
    ZINC000003831405    		 5 C20 H24 N2 O2 InChI=1S/C20H24N2O2/c1-3-
    13-12-22-9-7-14(13)10-19(
    22)20(23)16-6-8-21-18-5-4
    -15(24-2)11-17(16)18/h3-6
    ,8,11,13-14,19-20,23H,1,7
    ,9-10,12H2,2H3/t13-,14-,1
    9+,20-/m0/s1;
    LOUPRKONTZGTKE-LHHVKLHASA-N    		 COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O;
    COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]3C[C@@H
    ]4CC[N@]3C[C@@H]4C=C)O; COc1ccc2nccc([C@
    H](O)[C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2
    c1; COc1ccc2nccc([CH](O)[CH]3C[CH]4CC[N]
    3C[CH]4C=C)c2c1; O(c4cc1c(nccc1C(O)C2N3C
    CC(C2)C(/C=C)C3)cc4)C    		 Quinidine;
    (9S)-6'-methoxycinchonan-9-ol
    33404
    QDO
    CHEMBL4860684
    ZINC000003190997    		 0 C10 H8 Br2 N2 O2 InChI=1S/C10H8Br2N2O2/c11
    -5-9-10(6-12)14(16)8-4-2-
    1-3-7(8)13(9)15/h1-4H,5-6
    H2;
    DQKNFTLRMZOAMG-UHFFFAOYSA-N    		 [O-][n+]1c(CBr)c(CBr)[n+]([O-])c2ccccc12
    ; [O-][n+]2c1ccccc1[n+]([O-])c(c2CBr)CBr
    ; c1ccc2c(c1)[n+](c(c([n+]2[O-])CBr)CBr)
    [O-]    		 2,3-bis(bromomethyl)quinoxaline 1,4-dioxide;
    conoidin A
    33405
    QDP    		 1 C38 H39 N3 O3 S InChI=1S/C38H39N3O3S/c1-3
    8(2,3)44-37(43)41-32(23-3
    0-16-8-14-28-12-4-6-18-33
    (28)30)26-45-35(36(42)40-
    22-20-27-11-10-21-39-25-2
    7)24-31-17-9-15-29-13-5-7
    -19-34(29)31/h4-19,21-22,
    25,32,35H,20,23-24,26H2,1
    -3H3,(H,41,43)/b40-22+/t3
    2-,35-/m0/s1;
    WPQAJKXCNNRUNA-QBJSWQKPSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1cccc2ccccc
    12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45; CC
    (C)(C)OC(=O)N[C@H](CS[C@@H](Cc1cccc2cccc
    c12)C(=O)N=CCc3cccnc3)Cc4cccc5ccccc45; C
    C(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3c
    ccc4c3cccc4)C(=O)N=CCc5cccnc5; CC(C)(C)O
    C(=O)N[C@@H](Cc1cccc2c1cccc2)CS[C@@H](Cc
    3cccc4c3cccc4)C(=O)/N=C/Cc5cccnc5; C(SCC
    (NC(=O)OC(C)(C)C)Cc2c1ccccc1ccc2)(C(=O)\
    N=C\Cc3cnccc3)Cc4cccc5c4cccc5    		 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-3-(naphthalen-1-yl)-1-oxo-1-{(E)-[2-(pyridin-3-yl)ethylidene]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    33406
    QDQ    		 1 C54 H62 F N13 O18 InChI=1S/C54H62FN13O18/c1
    -30(69)56-23-33-28-68(54(
    83)86-33)32-11-12-40(37(5
    5)21-32)65-13-15-66(16-14
    -65)45(74)29-85-20-19-84-
    18-17-67-27-31(63-64-67)2
    2-58-52(81)39(62-51(80)36
    -7-4-10-43(72)48(36)77)25
    -59-53(82)38(61-50(79)35-
    6-3-9-42(71)47(35)76)24-5
    7-44(73)26-60-49(78)34-5-
    2-8-41(70)46(34)75/h2-12,
    21,27,33,38-39,70-72,75-7
    7H,13-20,22-26,28-29H2,1H
    3,(H,56,69)(H,57,73)(H,58
    ,81)(H,59,82)(H,60,78)(H,
    61,79)(H,62,80)/t33?,38-,
    39-/m0/s1;
    OQJXSZUYGZCTKY-ACLHFTIQSA-N    		 CC(=O)NCC1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=
    O)COCCOCCn4cc(CNC(=O)[C@H](CNC(=O)[C@H](
    CNC(=O)CNC(=O)c5cccc(O)c5O)NC(=O)c6cccc(
    O)c6O)NC(=O)c7cccc(O)c7O)nn4)c(F)c2; CC(
    =O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCN(CC3
    )C(=O)COCCOCCn4cc(nn4)CNC(=O)C(CNC(=O)C(
    CNC(=O)CNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(
    c6O)O)NC(=O)c7cccc(c7O)O; CC(=O)NCC1CN(C
    (=O)O1)c2ccc(N3CCN(CC3)C(=O)COCCOCCn4cc(
    CNC(=O)[CH](CNC(=O)[CH](CNC(=O)CNC(=O)c5
    cccc(O)c5O)NC(=O)c6cccc(O)c6O)NC(=O)c7cc
    cc(O)c7O)nn4)c(F)c2; CC(=O)NC[C@H]1CN(C(
    =O)O1)c2ccc(c(c2)F)N3CCN(CC3)C(=O)COCCOC
    Cn4cc(nn4)CNC(=O)[C@H](CNC(=O)[C@H](CNC(
    =O)CNC(=O)c5cccc(c5O)O)NC(=O)c6cccc(c6O)
    O)NC(=O)c7cccc(c7O)O    		 ~{N}-[2-[[(2~{S})-3-[[(2~{S})-3-[[1-[2-[2-[2-[4-[4-[5-(acetamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]-2-fluoranyl-phenyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methylamino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide
    33407
    QDR
    ZINC000007897353    		 2 C12 H12 N6 O S InChI=1S/C12H12N6OS/c1-6-
    3-2-4-7-9(6)14-8(15-10(7)
    19)5-20-12-16-11(13)17-18
    -12/h2-4H,5H2,1H3,(H,14,1
    5,19)(H3,13,16,17,18);
    QKVQIWSGFFADDR-UHFFFAOYSA-N    		 Cc1cccc2c1N=C(NC2=O)CSc3[nH]nc(n3)N; Cc1
    cccc2C(=O)NC(=Nc12)CSc3[nH]nc(N)n3; O=C1
    c3cccc(c3N=C(N1)CSc2nc(nn2)N)C    		 2-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
    33408
    QDS
    ZINC000001626850    		 0 C12 H11 N3 O4 InChI=1S/C12H11N3O4/c16-6
    -10(12(18)19)15-11(17)9-5
    -13-7-3-1-2-4-8(7)14-9/h1
    -5,10,16H,6H2,(H,15,17)(H
    ,18,19)/t10-/m1/s1;
    LGAAZSQTJQTRJH-SNVBAGLBSA-N    		 O=C(O)C(NC(=O)c1nc2ccccc2nc1)CO; OC[C@@H
    ](NC(=O)c1cnc2ccccc2n1)C(O)=O; c1ccc2c(c
    1)ncc(n2)C(=O)NC(CO)C(=O)O; c1ccc2c(c1)n
    cc(n2)C(=O)N[C@H](CO)C(=O)O; OC[CH](NC(=
    O)c1cnc2ccccc2n1)C(O)=O    		 N-(quinoxalin-2-ylcarbonyl)-D-serine
    33409
    QDT
    CHEMBL4747201    		 4 C23 H23 N3 O5 InChI=1S/C23H23N3O5/c1-13
    (2)11-31-22(28)23(8-9-23)
    21-24-19-18(29-3)7-6-17(2
    6(19)25-21)14-4-5-16-15(1
    0-14)12-30-20(16)27/h4-7,
    10,13H,8-9,11-12H2,1-3H3;
    LUUUHUYQTLUIDG-UHFFFAOYSA-N    		 COc1ccc(n2nc(nc12)C3(CC3)C(=O)OCC(C)C)c4
    ccc5C(=O)OCc5c4; CC(C)COC(=O)C1(CC1)c2nc
    3c(ccc(n3n2)c4ccc5c(c4)COC5=O)OC    		 2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
    33410
    QDU    		 2 C17 H12 F2 N2 O InChI=1S/C17H12F2N2O/c18-
    13-5-6-15(19)12(7-13)8-17
    (22)21-16-10-20-9-11-3-1-
    2-4-14(11)16/h1-7,9-10H,8
    H2,(H,21,22);
    HVJFVWJFZCGHBH-UHFFFAOYSA-N    		 Fc1ccc(F)c(CC(=O)Nc2cncc3ccccc23)c1; c1c
    cc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)F; Fc1cc(
    CC(=O)Nc2cncc3ccccc32)c(F)cc1    		 2-(2,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide
    33411
    QDV
    CHEMBL4642007    		 1 C32 H38 N4 O3 S InChI=1S/C32H38N4O3S/c1-3
    2(2,3)39-31(38)36-26(19-2
    5-21-35-28-14-8-7-13-27(2
    5)28)22-40-29(18-23-10-5-
    4-6-11-23)30(37)34-17-15-
    24-12-9-16-33-20-24/h4-14
    ,16,20-21,26,29,35H,15,17
    -19,22H2,1-3H3,(H,34,37)(
    H,36,38)/t26-,29+/m0/s1;
    DCMGBSFQWSUWCW-LITSAYRRSA-N    		 CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(C
    c3ccccc3)C(=O)NCCc4cccnc4; CC(C)(C)OC(=O
    )N[C@@H](Cc1c[nH]c2c1cccc2)CS[C@H](Cc3cc
    ccc3)C(=O)NCCc4cccnc4; CC(C)(C)OC(=O)N[C
    H](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3
    c[nH]c4ccccc34; C(C(NC(OC(C)(C)C)=O)Cc1c
    nc2ccccc12)SC(C(=O)NCCc3cccnc3)Cc4ccccc4
    ; CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1
    )C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34    		 tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    33412
    QDW
    CHEMBL4638471    		 1 C18 H22 N4 O4 S InChI=1S/C18H22N4O4S/c1-2
    1-6-8-27(23,24)20-15-10-1
    4(11-19-18(15)25-2)22-5-7
    -26-17-4-3-13(12-21)9-16(
    17)22/h3-4,9-11,20H,5-8,1
    2H2,1-2H3;
    GANNRSDWVBVNOE-UHFFFAOYSA-N    		 COc1ncc2cc1N[S](=O)(=O)CCN(C)Cc3ccc4OCCN
    2c4c3; CN1CCS(=O)(=O)Nc2cc(cnc2OC)N3CCOc
    4c3cc(cc4)C1    		 methoxymethyloxathiatetraazatetracyclodocosahexaenedione
    33413
    QDX    		 3 C37 H40 N8 O10 InChI=1S/C37H40N8O10/c38-
    33-43-30-26(42-34(39)45-1
    4-11-36(52,53)37(30,45)44
    -33)18-54-35(51)41-13-4-2
    -1-3-12-40-31(48)19-5-8-2
    2(32(49)50)25(15-19)29-23
    -9-6-20(46)16-27(23)55-28
    -17-21(47)7-10-24(28)29/h
    5-10,15-17,26,30,46,52-53
    H,1-4,11-14,18H2,(H2,39,4
    2)(H,40,48)(H,41,51)(H,49
    ,50)(H3,38,43,44)/t26-,30
    -,37-/m0/s1;
    QYIDXDKVZLZDCC-FLQVHQRGSA-N    		 NC=1NC2C(N=C(N)N3CCC(O)(O)C23N=1)COC(=O)
    NCCCCCCNC(=O)c1cc(C=2c3ccc(O)cc3OC3=CC(=
    O)C=CC=23)c(cc1)C(=O)O; c1cc(c(cc1C(=O)N
    CCCCCCNC(=O)OCC2C3C4(C(CCN4C(=N2)N)(O)O)
    N=C(N3)N)C5=C6C=CC(=O)C=C6Oc7c5ccc(c7)O)
    C(=O)O; NC1=N[C@@]23[C@@H](N1)[C@H](COC(
    =O)NCCCCCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C
    =CC(=O)C=C6Oc7cc(O)ccc57)N=C(N)N2CCC3(O)
    O; c1cc(c(cc1C(=O)NCCCCCCNC(=O)OC[C@H]2[
    C@H]3[C@]4(C(CCN4C(=N2)N)(O)O)N=C(N3)N)C
    5=C6C=CC(=O)C=C6Oc7c5ccc(c7)O)C(=O)O; NC
    1=N[C]23[CH](N1)[CH](COC(=O)NCCCCCCNC(=O
    )c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)C=C6Oc7c
    c(O)ccc57)N=C(N)N2CCC3(O)O    		 (2P)-4-({6-[({[(3aS,4R,7R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)amino]hexyl}carbamoyl)-2-{[4aP,9(9a)P]-6-hydroxy-3-oxo-3H-xanthen-9-yl}benzoic acid
    33414
    QDY
    CHEMBL4644724    		 2 C34 H39 N3 O3 S InChI=1S/C34H39N3O3S/c1-3
    4(2,3)40-33(39)37-29(22-2
    8-16-9-15-27-14-7-8-17-30
    (27)28)24-41-31(21-25-11-
    5-4-6-12-25)32(38)36-20-1
    8-26-13-10-19-35-23-26/h4
    -17,19,23,29,31H,18,20-22
    ,24H2,1-3H3,(H,36,38)(H,3
    7,39)/t29-,31+/m1/s1;
    GBALYMNAVPEZPA-VEEOACQBSA-N    		 CC(C)(C)OC(=O)N[C@H](Cc1cccc2c1cccc2)CS[
    C@@H](Cc3ccccc3)C(=O)NCCc4cccnc4; CC(C)(
    C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3ccccc3
    )C(=O)NCCc4cccnc4; CC(C)(C)OC(=O)N[C@@H]
    (CS[C@@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3
    cccc4ccccc34; CC(C)(C)OC(=O)N[CH](CS[CH]
    (Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3cccc4cccc
    c34; C(C(NC(OC(C)(C)C)=O)Cc2c1ccccc1ccc2
    )SC(C(NCCc3cccnc3)=O)Cc4ccccc4    		 tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    33415
    QDZ
    CHEMBL4747780    		 1 C21 H21 N7 InChI=1S/C21H21N7/c1-26(2
    )12-14-11-23-28(13-14)18-
    7-9-22-21-19(18)24-20(25-
    21)16-5-4-6-17-15(16)8-10
    -27(17)3/h4-11,13H,12H2,1
    -3H3,(H,22,24,25);
    TVDTXKARIOKJSV-UHFFFAOYSA-N    		 Cn1ccc2c1cccc2c3[nH]c4c(n3)c(ccn4)n5cc(c
    n5)CN(C)C; CN(C)Cc1cnn(c1)c2ccnc3[nH]c(n
    c23)c4cccc5n(C)ccc45    		 ~{N},~{N}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
    33416
    QE0    		 4 C25 H34 Cl N3 O6 InChI=1S/C25H34ClN3O6/c1-
    14(2)23(22-10-15(3)28-35-
    22)25(32)29-13-18(30)12-2
    0(29)24(31)27-16(4)19-7-6
    -17(26)11-21(19)34-9-8-33
    -5/h6-7,10-11,14,16,18,20
    ,23,30H,8-9,12-13H2,1-5H3
    ,(H,27,31)/t16-,18+,20-,2
    3+/m0/s1;
    WKWHAFRANUQYKI-KZHMMYNISA-N    		 COCCOc1cc(Cl)ccc1[CH](C)NC(=O)[CH]2C[CH]
    (O)CN2C(=O)[CH](C(C)C)c3onc(C)c3; COCCOc
    1cc(Cl)ccc1[C@H](C)NC(=O)[C@@H]2C[C@@H](
    O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3; Cc1cc(
    on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C
    (=O)N[C@@H](C)c3ccc(cc3OCCOC)Cl)O; Cc1cc
    (on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NC(C)c3cc
    c(cc3OCCOC)Cl)O    		 (2~{S},4~{R})-~{N}-[(1~{S})-1-[4-chloranyl-2-(2-methoxyethoxy)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    33417
    QE2    		 2 C17 H16 F N O4 S InChI=1S/C17H16FNO4S/c18-
    13-6-8-16(15(10-13)17(20)
    21)19-24(22,23)14-7-5-11-
    3-1-2-4-12(11)9-14/h5-10,
    19H,1-4H2,(H,20,21);
    AUXOWHLXYGQIFM-UHFFFAOYSA-N    		 OC(=O)c1cc(F)ccc1N[S](=O)(=O)c2ccc3CCCCc
    3c2; c1cc(c(cc1F)C(=O)O)NS(=O)(=O)c2ccc3
    c(c2)CCCC3    		 5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
    33418
    QE3    		 2 C16 H12 Cl N3 O InChI=1S/C16H12ClN3O/c17-
    12-5-6-13(19-9-12)7-16(21
    )20-15-10-18-8-11-3-1-2-4
    -14(11)15/h1-6,8-10H,7H2,
    (H,20,21);
    RMUFMFDOQHTPNN-UHFFFAOYSA-N    		 Clc1ccc(CC(=O)Nc2cncc3ccccc23)nc1; O=C(C
    c1ccc(Cl)cn1)Nc1cncc2ccccc21; c1ccc2c(c1
    )cncc2NC(=O)Cc3ccc(cn3)Cl    		 2-(5-chloropyridin-2-yl)-N-(isoquinolin-4-yl)acetamide
    33419
    QE4
    CHEMBL4640859    		 1 C34 H39 N3 O3 S InChI=1S/C34H39N3O3S/c1-3
    4(2,3)40-33(39)37-29(22-2
    8-16-9-15-27-14-7-8-17-30
    (27)28)24-41-31(21-25-11-
    5-4-6-12-25)32(38)36-20-1
    8-26-13-10-19-35-23-26/h4
    -17,19,23,29,31H,18,20-22
    ,24H2,1-3H3,(H,36,38)(H,3
    7,39)/t29-,31+/m0/s1;
    GBALYMNAVPEZPA-IGYGKHONSA-N    		 CC(OC(NC(CSC(Cc1ccccc1)C(=O)NCCc2cnccc2)
    Cc3cccc4c3cccc4)=O)(C)C; CC(C)(C)OC(=O)N
    [C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2
    )Cc3cccc4ccccc34; CC(C)(C)OC(=O)NC(Cc1cc
    cc2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc
    4; CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)
    C(=O)NCCc2cccnc2)Cc3cccc4ccccc34; CC(C)(
    C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CS[C@H](
    Cc3ccccc3)C(=O)NCCc4cccnc4    		 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    33420
    QE5
    ZINC000033047675    		 4 C15 H14 F N O4 S InChI=1S/C15H14FNO4S/c1-9
    -3-5-12(7-10(9)2)22(20,21
    )17-14-6-4-11(16)8-13(14)
    15(18)19/h3-8,17H,1-2H3,(
    H,18,19);
    FDKADOFRLAUJSY-UHFFFAOYSA-N    		 Cc1ccc(cc1C)S(=O)(=O)Nc2ccc(cc2C(=O)O)F;
    Cc1ccc(cc1C)[S](=O)(=O)Nc2ccc(F)cc2C(O)
    =O    		 2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid
    33421
    QE8    		 1 C14 H26 O9 InChI=1S/C14H26O9/c15-3-5
    -1-9(13(21)14(22)10(5)18)
    23-4-6-7(16)2-8(17)12(20)
    11(6)19/h5-22H,1-4H2/t5-,
    6+,7-,8-,9+,10-,11-,12-,1
    3-,14+/m1/s1;
    MMLZDIWCSZCWBQ-JKSPTNTFSA-N    		 C1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1OC[C@
    H]2[C@@H](C[C@H]([C@H]([C@@H]2O)O)O)O)O)
    O)O)CO; OC[CH]1C[CH](OC[CH]2[CH](O)C[CH]
    (O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O; O
    C[C@H]1C[C@H](OC[C@H]2[C@H](O)C[C@@H](O)
    [C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@
    H]1O; C1C(C(C(C(C1OCC2C(CC(C(C2O)O)O)O)O
    )O)O)CO    		 (1~{R},2~{R},3~{R},4~{S},5~{R})-4-[[(1~{S},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxymethyl]cyclohexane-1,2,3,5-tetrol
    33422
    QE9    		 4 C28 H36 N4 O6 S InChI=1S/C28H36N4O6S/c1-1
    6(2)25(24-10-17(3)31-38-2
    4)28(35)32-14-21(33)12-22
    (32)27(34)29-13-20-7-6-19
    (26-18(4)30-15-39-26)11-2
    3(20)37-9-8-36-5/h6-7,10-
    11,15-16,21-22,25,33H,8-9
    ,12-14H2,1-5H3,(H,29,34)/
    t21-,22+,25-/m1/s1;
    WWEGKLBXPISXSU-OTNCWRBYSA-N    		 Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[
    C@H]2C(=O)NCc3ccc(cc3OCCOC)c4c(ncs4)C)O;
    COCCOc1cc(ccc1CNC(=O)[CH]2C[CH](O)CN2C(
    =O)[CH](C(C)C)c3onc(C)c3)c4scnc4C; COCCO
    c1cc(ccc1CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O
    )[C@H](C(C)C)c3onc(C)c3)c4scnc4C; Cc1cc(
    on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NCc3ccc(cc
    3OCCOC)c4c(ncs4)C)O    		 (2~{S},4~{R})-~{N}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    33423
    QEA
    CHEMBL4648061    		 1 C32 H38 N4 O3 S InChI=1S/C32H38N4O3S/c1-3
    2(2,3)39-31(38)36-26(19-2
    5-21-35-28-14-8-7-13-27(2
    5)28)22-40-29(18-23-10-5-
    4-6-11-23)30(37)34-17-15-
    24-12-9-16-33-20-24/h4-14
    ,16,20-21,26,29,35H,15,17
    -19,22H2,1-3H3,(H,34,37)(
    H,36,38)/t26-,29+/m1/s1;
    DCMGBSFQWSUWCW-UHSQPCAPSA-N    		 CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(C
    c3ccccc3)C(=O)NCCc4cccnc4; C(SC(C(=O)NCC
    c1cnccc1)Cc2ccccc2)C(Cc3cnc4c3cccc4)NC(=
    O)OC(C)(C)C; CC(C)(C)OC(=O)N[CH](CS[CH](
    Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccc
    cc34; CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2c1c
    ccc2)CS[C@@H](Cc3ccccc3)C(=O)NCCc4cccnc4
    ; CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1cccc
    c1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34    		 tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    33424
    QEB    		 3 O4 Re4 InChI=1S/4O.4Re;
    NXFRRTQSEIQUNR-UHFFFAOYSA-N    		 O12[Re]3O4[Re]1O5[Re]2O3[Re]45; O1[Re]O[
    Re]1.O2[Re]O[Re]2    		 [Re4(mu3-OH)4(CO)12]
    33425
    QEC    		 4 C22 H31 N7 O InChI=1S/C22H31N7O/c1-3-4
    -10-24-21-20-18(26-22(23)
    27-21)14-29(28-20)13-16-9
    -8-15(11-19(16)30-2)12-25
    -17-6-5-7-17/h8-9,11,14,1
    7,25H,3-7,10,12-13H2,1-2H
    3,(H3,23,24,26,27);
    CGDCRWDAYYPCJB-UHFFFAOYSA-N    		 CCCCNc1nc(N)nc2cn(Cc3ccc(CNC4CCC4)cc3OC)
    nc12; COc1cc(CNC2CCC2)ccc1Cn1cc2nc(N)nc(
    NCCCC)c2n1; CCCCNc1c2c(cn(n2)Cc3ccc(cc3O
    C)CNC4CCC4)nc(n1)N    		 N~7~-butyl-2-({4-[(cyclobutylamino)methyl]-2-methoxyphenyl}methyl)-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
    33426
    QED
    ZINC000058661202    		 3 C25 H28 N6 O9 InChI=1S/C25H28N6O9/c32-1
    9-7-1-4-16(22(19)35)23(36
    )26-10-13-29(14-11-27-24(
    37)17-5-2-8-20(33)30(17)3
    9)15-12-28-25(38)18-6-3-9
    -21(34)31(18)40/h1-9,32,3
    5,39-40H,10-15H2,(H,26,36
    )(H,27,37)(H,28,38);
    UPWYYPIMZVCQNS-UHFFFAOYSA-N    		 O=C3C=CC=C(C(=O)NCCN(CCNC(=O)c1cccc(O)c1
    O)CCNC(=O)C2=CC=CC(=O)N2O)N3O; ON1C(=O)C
    =CC=C1C(=O)NCCN(CCNC(=O)C2=CC=CC(=O)N2O)
    CCNC(=O)c3cccc(O)c3O; c1cc(c(c(c1)O)O)C(
    =O)NCCN(CCNC(=O)C2=CC=CC(=O)N2O)CCNC(=O)
    C3=CC=CC(=O)N3O    		 N,N'-{[(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)imino]diethane-2,1-diyl}bis(1-hydroxy-6-oxo-1,6-dihydropyridine-2 -carboxamide);
    tren mono-2,3-catecholamido bis-N-hydroxypyridin-2-one-6-amide
    33427
    QEE    		 6 C15 H16 N6 O3 InChI=1S/C15H16N6O3/c1-15
    (2,3)24-14(23)10-4-5-12(1
    6-8-10)21-13(22)11(9-18-2
    1)20-7-6-17-19-20/h4-9,22
    H,1-3H3;
    XGMXSZUIWLEBQB-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)c1ccc(nc1)n2ncc(n3ccnn3)c2
    O; CC(C)(C)OC(=O)c1ccc(nc1)n2c(c(cn2)n3c
    cnn3)O    		 ~{tert}-butyl 6-[5-oxidanyl-4-(1,2,3-triazol-1-yl)pyrazol-1-yl]pyridine-3-carboxylate;
    tert-butyl 6-(5-hydroxy-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)nicotinate
    33428
    QEF
    ZINC000008549018    		 2 C10 H9 F N2 InChI=1S/C10H9FN2/c1-6-4-
    9(12)8-5-7(11)2-3-10(8)13
    -6/h2-5H,1H3,(H2,12,13);
    PTJKTKQKAHCGDF-UHFFFAOYSA-N    		 Cc1cc(N)c2cc(F)ccc2n1; Fc1ccc2nc(C)cc(N)
    c2c1; Cc1cc(c2cc(ccc2n1)F)N    		 6-fluoro-2-methylquinolin-4-amine
    33429
    QEG
    CHEMBL3675596
    ZINC000098209333    		 1 C29 H32 N4 O6 S InChI=1S/C29H32N4O6S/c30-
    25(34)13-11-23(29(39)33-2
    2(28(31)38)12-15-27(36)37
    )32-26(35)14-8-18-6-9-20(
    10-7-18)24-16-21(17-40-24
    )19-4-2-1-3-5-19/h1-7,9-1
    0,16-17,22-23H,8,11-15H2,
    (H2,30,34)(H2,31,38)(H,32
    ,35)(H,33,39)(H,36,37)/t2
    2-,23-/m0/s1;
    KGPPRBTYRFIDAL-GOTSBHOMSA-N    		 c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N[C@
    @H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)
    N; c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N
    C(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)N; NC(=
    O)CC[C@H](NC(=O)CCc1ccc(cc1)c2scc(c2)c3c
    cccc3)C(=O)N[C@@H](CCC(O)=O)C(N)=O; NC(=
    O)CC[CH](NC(=O)CCc1ccc(cc1)c2scc(c2)c3cc
    ccc3)C(=O)N[CH](CCC(O)=O)C(N)=O; O=C(O)C
    CC(C(=O)N)NC(=O)C(NC(=O)CCc3ccc(c2scc(c1
    ccccc1)c2)cc3)CCC(=O)N    		 N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine
    33430
    QEH    		 0 C26 H55 N O7 P InChI=1/C26H54NO7P/c1-5-6
    -7-8-9-10-11-12-13-14-15-
    16-17-18-19-20-26(29)32-2
    3-25(28)24-34-35(30,31)33
    -22-21-27(2,3)4/h25,28H,5
    -24H2,1-4H3/p+1/t25-/m1/s
    1/fC26H55NO7P/h30H/q+1;
    IHNKQIMGVNPMTC-LLOMDWCMDD    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)
    (O)OCC[N+](C)(C)C)O; O=C(OCC(O)COP(=O)(O
    CC[N+](C)(C)C)O)CCCCCCCCCCCCCCCCC; CCCCC
    CCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OC
    C[N+](C)(C)C; CCCCCCCCCCCCCCCCCC(=O)OC[C
    @@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C; CCC
    CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+]
    (C)(C)C)O    		 (7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE;
    L-ALPHA LYSOPHOSPHATIDYLCHOLINE,STEAROYL
    33431
    QEI
    DB14732
    ZINC000006622451    		 10 C12 H15 N5 O3 InChI=1S/C12H15N5O3/c13-1
    2-16-10-8(11(20)17-12)5(4
    -15-10)3-14-6-1-2-7(18)9(
    6)19/h1-2,4,6-7,9,14,18-1
    9H,3H2,(H4,13,15,16,17,20
    )/t6-,7-,9+/m0/s1;
    WYROLENTHWJFLR-ACLDMZEESA-N    		 c1c(c2c([nH]1)N=C(NC2=O)N)CN[C@H]3C=C[C@
    @H]([C@@H]3O)O; NC1=Nc2[nH]cc(CN[C@H]3C=
    C[C@H](O)[C@@H]3O)c2C(=O)N1; c1c(c2c([nH
    ]1)N=C(NC2=O)N)CNC3C=CC(C3O)O; NC1=Nc2[n
    H]cc(CN[CH]3C=C[CH](O)[CH]3O)c2C(=O)N1;
    O=C1c2c(cnc2N=C(N1)N)CNC3C=CC(O)C3O    		 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one;
    queuine
    33432
    QEJ
    CHEMBL1076165
    ZINC000022005601    		 0 C5 H8 N2 InChI=1S/C5H8N2/c6-4-5-2-
    1-3-7-5/h5,7H,1-3H2/t5-/m
    0/s1;
    ALSCEGDXFJIYES-YFKPBYRVSA-N    		 N#CC1NCCC1; C1CC(NC1)C#N; N#C[CH]1CCCN1;
    C1C[C@H](NC1)C#N; N#C[C@@H]1CCCN1    		 (2S)-pyrrolidine-2-carbonitrile
    33433
    QEK    		 2 C23 H19 Cl N4 O5 S InChI=1S/C23H19ClN4O5S/c1
    -13-6-9-20(17(10-13)23(30
    )31)28-34(32,33)15-8-7-14
    (18(24)11-15)12-25-22(29)
    21-16-4-2-3-5-19(16)26-27
    -21/h2-11,28H,12H2,1H3,(H
    ,25,29)(H,26,27)(H,30,31);
    NSKPBPLCHQGVNU-UHFFFAOYSA-N    		 Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccc(c(c2)
    Cl)CNC(=O)c3c4ccccc4[nH]n3; Cc1ccc(N[S](
    =O)(=O)c2ccc(CNC(=O)c3n[nH]c4ccccc34)c(C
    l)c2)c(c1)C(O)=O    		 2-[[3-chloranyl-4-[(1~{H}-indazol-3-ylcarbonylamino)methyl]phenyl]sulfonylamino]-5-methyl-benzoic acid
    33434
    QEL
    CHEMBL49623
    ZINC000000014669    		 12 C21 H27 N O2 InChI=1S/C21H27NO2/c1-16(
    21(24)19-7-9-20(23)10-8-1
    9)22-13-11-18(12-14-22)15
    -17-5-3-2-4-6-17/h2-10,16
    ,18,21,23-24H,11-15H2,1H3
    /t16-,21-/m0/s1;
    UYNVMODNBIQBMV-KKSFZXQISA-N    		 CC(C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3;
    C[CH]([CH](O)c1ccc(O)cc1)N2CC[CH](CC2)Cc
    3ccccc3; OC(c1ccc(O)cc1)C(N2CCC(CC2)Cc3c
    cccc3)C; C[C@@H](C(c1ccc(cc1)O)O)N2CCC(C
    C2)Cc3ccccc3; C[C@@H]([C@H](O)c1ccc(O)cc
    1)N2CC[C@@H](CC2)Cc3ccccc3    		 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;
    Ifenprodil
    33435
    QEM
    CHEMBL305195
    ZINC000000007042    		 14 C22 H29 N O2 InChI=1S/C22H29NO2/c1-17(
    22(25)20-7-9-21(24)10-8-2
    0)16-23-13-11-19(12-14-23
    )15-18-5-3-2-4-6-18/h2-10
    ,17,19,22,24-25H,11-16H2,
    1H3/t17-,22+/m0/s1;
    WVZSEUPGUDIELE-HTAPYJJXSA-N    		 C[CH](CN1CC[CH](CC1)Cc2ccccc2)[CH](O)c3c
    cc(O)cc3; Oc1ccc(cc1)C(O)C(CN2CCC(CC2)Cc
    3ccccc3)C; C[C@@H](CN1CC[C@H](CC1)Cc2ccc
    cc2)[C@@H](O)c3ccc(O)cc3; CC(CN1CCC(CC1)
    Cc2ccccc2)C(c3ccc(cc3)O)O; C[C@@H](CN1CC
    C(CC1)Cc2ccccc2)[C@H](c3ccc(cc3)O)O    		 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
    33436
    QEN    		 2 C17 H12 Br N O4 S InChI=1S/C17H12BrNO4S/c18
    -13-6-8-16(15(10-13)17(20
    )21)19-24(22,23)14-7-5-11
    -3-1-2-4-12(11)9-14/h1-10
    ,19H,(H,20,21);
    PWDMGXXYINBNBW-UHFFFAOYSA-N    		 OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3cccc
    c3c2; c1ccc2cc(ccc2c1)S(=O)(=O)Nc3ccc(cc
    3C(=O)O)Br    		 5-bromanyl-2-(naphthalen-2-ylsulfonylamino)benzoic acid
    33437
    QEO
    ZINC000031983388    		 4 C17 H23 N5 O7 InChI=1S/C17H23N5O7/c18-1
    7-20-14-10(15(28)21-17)6(
    3-19-7-1-2-8(24)11(7)25)4
    -22(14)16-13(27)12(26)9(5
    -23)29-16/h1-2,4,7-9,11-1
    3,16,19,23-27H,3,5H2,(H3,
    18,20,21,28)/t7-,8-,9+,11
    +,12+,13+,16+/m0/s1;
    QQXQGKSPIMGUIZ-AEZJAUAXSA-N    		 c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)C
    O)O)O)N=C(NC2=O)N)CN[C@H]4C=C[C@@H]([C@@
    H]4O)O; NC1=Nc2n(cc(CN[CH]3C=C[CH](O)[CH
    ]3O)c2C(=O)N1)[CH]4O[CH](CO)[CH](O)[CH]4
    O; c1c(c2c(n1C3C(C(C(O3)CO)O)O)N=C(NC2=O
    )N)CNC4C=CC(C4O)O; NC1=Nc2n(cc(CN[C@H]3C
    =C[C@H](O)[C@@H]3O)c2C(=O)N1)[C@@H]4O[C@
    H](CO)[C@@H](O)[C@H]4O; OC1C=CC(NCc2cn(c
    3N=C(N)NC(=O)c32)C2OC(CO)C(O)C2O)C1O    		 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-7-beta-D-ribofuranosyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
    33438
    QEP    		 1 C33 H38 N4 O3 S InChI=1S/C33H38N4O3S/c1-3
    3(2,3)40-32(39)37-28(19-2
    6-14-9-13-25-12-7-8-17-29
    (25)26)22-41-23-30(36-27-
    15-5-4-6-16-27)31(38)35-2
    1-24-11-10-18-34-20-24/h4
    -18,20,28,30,36H,19,21-23
    H2,1-3H3,(H,35,38)(H,37,3
    9)/t28-,30-/m0/s1;
    HETXCPWULXTMSC-JDXGNMNLSA-N    		 CC(OC(=O)NC(CSCC(Nc1ccccc1)C(=O)NCc2cncc
    c2)Cc3cccc4c3cccc4)(C)C; CC(C)(C)OC(=O)N
    C(Cc1cccc2c1cccc2)CSCC(C(=O)NCc3cccnc3)N
    c4ccccc4; CC(C)(C)OC(=O)N[C@H](CSC[C@H](
    Nc1ccccc1)C(=O)NCc2cccnc2)Cc3cccc4ccccc3
    4; CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1
    )C(=O)NCc2cccnc2)Cc3cccc4ccccc34; CC(C)(
    C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CSC[C@@H
    ](C(=O)NCc3cccnc3)Nc4ccccc4    		 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
    33439
    QEQ    		 6 C13 H14 N8 O2 InChI=1S/C13H14N8O2/c22-1
    3-10(20-2-1-16-18-20)8-17
    -21(13)12-7-11(14-9-15-12
    )19-3-5-23-6-4-19/h1-2,7-
    9,22H,3-6H2;
    NTIRTFLRBFAPSX-UHFFFAOYSA-N    		 c1cn(nn1)c2cnn(c2O)c3cc(ncn3)N4CCOCC4; O
    c1n(ncc1n2ccnn2)c3cc(ncn3)N4CCOCC4    		 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)pyrazol-3-ol;
    1-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-5-ol
    33440
    QER    		 2 C17 H13 F N2 O InChI=1S/C17H13FN2O/c18-1
    4-6-3-4-12(8-14)9-17(21)2
    0-16-11-19-10-13-5-1-2-7-
    15(13)16/h1-8,10-11H,9H2,
    (H,20,21);
    IMZAGSRTOVZPED-UHFFFAOYSA-N    		 Fc1cccc(c1)CC(=O)Nc1cncc2ccccc21; c1ccc2
    c(c1)cncc2NC(=O)Cc3cccc(c3)F; Fc1cccc(CC
    (=O)Nc2cncc3ccccc23)c1    		 2-(3-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
    33441
    QES    		 1 C31 H37 N5 O3 S InChI=1S/C31H37N5O3S/c1-3
    1(2,3)39-30(38)36-25(16-2
    3-19-33-27-14-8-7-13-26(2
    3)27)20-40-21-28(35-24-11
    -5-4-6-12-24)29(37)34-18-
    22-10-9-15-32-17-22/h4-15
    ,17,19,25,28,33,35H,16,18
    ,20-21H2,1-3H3,(H,34,37)(
    H,36,38)/t25-,28-/m1/s1;
    YCHZAYWZVPKZNW-LEAFIULHSA-N    		 CC(OC(NC(CSCC(C(NCc1cnccc1)=O)Nc2ccccc2)
    Cc4c3c(cccc3)nc4)=O)(C)C; CC(C)(C)OC(=O)
    NC(Cc1c[nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc
    3)Nc4ccccc4; CC(C)(C)OC(=O)N[CH](CSC[CH]
    (Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccc
    cc34; CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2c1c
    ccc2)CSC[C@H](C(=O)NCc3cccnc3)Nc4ccccc4;
    CC(C)(C)OC(=O)N[C@@H](CSC[C@@H](Nc1cccc
    c1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34    		 tert-butyl [(2R)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
    33442
    QET    		 3 C24 H23 F6 N O6 S InChI=1S/C24H23F6NO6S/c1-
    38(33,34)17-2-3-20(36-13-
    23(26,27)24(28,29)30)18(1
    0-17)22(32)31-11-14-8-19(
    25)21(9-15(14)12-31)37-16
    -4-6-35-7-5-16/h2-3,8-10,
    16H,4-7,11-13H2,1H3;
    FARKUFWPLXRSDR-UHFFFAOYSA-N    		 C[S](=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(c1
    )C(=O)N2Cc3cc(F)c(OC4CCOCC4)cc3C2; CS(=O
    )(=O)c1ccc(c(c1)C(=O)N2Cc3cc(c(cc3C2)F)O
    C4CCOCC4)OCC(C(F)(F)F)(F)F    		 [5-fluoranyl-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[2,2,3,3,3-pentakis(fluoranyl)propoxy]phenyl]methanone
    33443
    QEU    		 0 C18 H26 N4 O3 InChI=1S/C18H26N4O3/c1-24
    -16-11-14-15(12-17(16)25-
    2)19-13-20-18(14)22-8-6-2
    1(7-9-22)5-3-4-10-23/h11-
    13,23H,3-10H2,1-2H3;
    AUJDIJFFUZNFMZ-UHFFFAOYSA-N    		 COc1cc2c(cc1OC)ncnc2N1CCN(CCCCO)CC1; COc
    1cc2c(cc1OC)ncnc2N3CCN(CC3)CCCCO; COc1cc
    2ncnc(N3CCN(CCCCO)CC3)c2cc1OC    		 4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol
    33444
    QEV
    CHEMBL4595560    		 1 C31 H30 Cl F N6 O4 InChI=1S/C31H30ClFN6O4/c1
    -17-6-4-8-23(37-30(41)28-
    18(2)39(16-35-28)26-9-5-7
    -22(32)27(26)33)25-14-19(
    12-13-34-25)21-11-10-20(3
    6-31(42)43-3)15-24(21)38-
    29(17)40/h5,7,9-17,23H,4,
    6,8H2,1-3H3,(H,36,42)(H,3
    7,41)(H,38,40)/t17-,23+/m
    1/s1;
    REWLFHBRHNXKCO-HXOBKFHXSA-N    		 Cc1c(ncn1c2cccc(c2F)Cl)C(=O)NC3CCCC(C(=O
    )Nc4cc(ccc4-c5ccnc3c5)NC(=O)OC)C; C2(C(C
    CCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(
    =O)c5c(n(c4c(c(Cl)ccc4)F)cn5)C)C)=O; COC
    (=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](NC(=
    O)c3ncn(c3C)c4cccc(Cl)c4F)c5cc2ccn5)c1;
    Cc1c(ncn1c2cccc(c2F)Cl)C(=O)N[C@H]3CCC[C
    @H](C(=O)Nc4cc(ccc4-c5ccnc3c5)NC(=O)OC)C
    ; COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](N
    C(=O)c3ncn(c3C)c4cccc(Cl)c4F)c5cc2ccn5)c
    1    		 methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
    33445
    QEW    		 2 C20 H16 N4 O3 S InChI=1S/C20H16N4O3S/c1-2
    7-17-9-12-4-5-21-11-14(12
    )8-15(17)13-2-3-16-18(10-
    13)28-20(23-16)24-19(26)2
    2-6-7-25/h2-5,7-11H,6H2,1
    H3,(H2,22,23,24,26);
    BTOGRSOLMDUWDV-UHFFFAOYSA-N    		 COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4
    c3; COc1cc2ccncc2cc1c3ccc4c(c3)sc(n4)NC(
    =O)NCC=O    		 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea
    33446
    QEX    		 2 C18 H16 N2 O InChI=1S/C18H16N2O/c1-13-
    5-4-6-14(9-13)10-18(21)20
    -17-12-19-11-15-7-2-3-8-1
    6(15)17/h2-9,11-12H,10H2,
    1H3,(H,20,21);
    VGTLCIFBGULFDX-UHFFFAOYSA-N    		 Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1; Cc1ccc
    c(c1)CC(=O)Nc2cncc3c2cccc3; Cc1cccc(c1)C
    C(=O)Nc1cncc2ccccc21    		 N-(isoquinolin-4-yl)-2-(3-methylphenyl)acetamide
    33447
    QEY
    CHEMBL4596993    		 1 C30 H29 Cl F N7 O4 InChI=1S/C30H29ClFN7O4/c1
    -16-5-3-7-22(37-29(41)20-
    15-35-39(27(20)33)25-8-4-
    6-21(31)26(25)32)24-13-17
    (11-12-34-24)19-10-9-18(3
    6-30(42)43-2)14-23(19)38-
    28(16)40/h4,6,8-16,22H,3,
    5,7,33H2,1-2H3,(H,36,42)(
    H,37,41)(H,38,40)/t16-,22
    +/m1/s1;
    FRTBNFJMPWNSKM-ZHRRBRCNSA-N    		 COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](N
    C(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)c
    1; COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](
    NC(=O)c3cnn(c3N)c4cccc(Cl)c4F)c5cc2ccn5)
    c1; C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3ccc(c
    c3NC1=O)NC(=O)OC)NC(=O)c4cnn(c4N)c5cccc(
    c5F)Cl; CC1CCCC(c2cc(ccn2)-c3ccc(cc3NC1=
    O)NC(=O)OC)NC(=O)c4cnn(c4N)c5cccc(c5F)Cl
    ; C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)
    ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)nc5)N)C
    )=O    		 methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
    33448
    QEZ    		 2 C17 H16 Br N O4 S InChI=1S/C17H16BrNO4S/c18
    -13-6-8-16(15(10-13)17(20
    )21)19-24(22,23)14-7-5-11
    -3-1-2-4-12(11)9-14/h5-10
    ,19H,1-4H2,(H,20,21);
    PCBPZTPLEQENRQ-UHFFFAOYSA-N    		 OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3CCCC
    c3c2; c1cc2c(cc1S(=O)(=O)Nc3ccc(cc3C(=O)
    O)Br)CCCC2    		 5-bromanyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
    33449
    QF0
    ZINC000002385964    		 0 C14 H15 N O2 InChI=1S/C14H15NO2/c15-13
    (9-14(16)17)8-10-5-6-11-3
    -1-2-4-12(11)7-10/h1-7,13
    H,8-9,15H2,(H,16,17)/t13-
    /m0/s1;
    WSVMIVFELRCSPA-ZDUSSCGKSA-N    		 O=C(O)CC(N)Cc1ccc2ccccc2c1; c1ccc2cc(ccc
    2c1)CC(CC(=O)O)N; c1ccc2cc(ccc2c1)C[C@@H
    ](CC(=O)O)N; N[C@H](CC(O)=O)Cc1ccc2ccccc
    2c1; N[CH](CC(O)=O)Cc1ccc2ccccc2c1    		 (3S)-3-amino-4-(naphthalen-2-yl)butanoic acid
    33450
    QF1
    CHEMBL4645862    		 2 C15 H17 Br Cl N3 O5 S2 InChI=1S/C15H17BrClN3O5S2
    /c1-26(22,23)15-18-13(8-2
    0(15)10-4-2-3-5-10)19-27(
    24,25)12-7-9(16)6-11(17)1
    4(12)21/h6-8,10,19,21H,2-
    5H2,1H3;
    ZBIVDOJYQHNICX-UHFFFAOYSA-N    		 C[S](=O)(=O)c1nc(N[S](=O)(=O)c2cc(Br)cc(
    Cl)c2O)cn1C3CCCC3; CS(=O)(=O)c1nc(cn1C2C
    CCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br; CS(c2n
    c(cn2C1CCCC1)NS(c3cc(cc(c3O)Cl)Br)(=O)=O
    )(=O)=O    		 5-bromo-3-chloro-N-[1-cyclopentyl-2-(methylsulfonyl)-1H-imidazol-4-yl]-2-hydroxybenzene-1-sulfonamide
    33451
    QF2
    ZINC000048286063    		 2 C17 H19 N3 O5 InChI=1S/C17H19N3O5/c1-23
    -13-4-10(5-14-16(13)25-9-
    24-14)7-20(12-2-3-12)8-11
    -6-15(21)19-17(22)18-11/h
    4-6,12H,2-3,7-9H2,1H3,(H2
    ,18,19,21,22);
    PUMQGUSCXBWFJA-UHFFFAOYSA-N    		 COc1cc(cc2c1OCO2)CN(CC3=CC(=O)NC(=O)N3)C
    4CC4; COc1cc(CN(CC2=CC(=O)NC(=O)N2)C3CC3
    )cc4OCOc14    		 6-[[cyclopropyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione
    33452
    QF3    		 4 C29 H38 N4 O6 S InChI=1S/C29H38N4O6S/c1-1
    6(2)26(25-11-17(3)32-39-2
    5)29(36)33-14-21(34)13-23
    (33)28(35)31-18(4)22-8-7-
    20(27-19(5)30-15-40-27)12
    -24(22)38-10-9-37-6/h7-8,
    11-12,15-16,18,21,23,26,3
    4H,9-10,13-14H2,1-6H3,(H,
    31,35)/t18-,21+,23-,26+/m
    0/s1;
    VMVWCWSHAYNZLZ-CVGMMOOQSA-N    		 COCCOc1cc(ccc1[CH](C)NC(=O)[CH]2C[CH](O)
    CN2C(=O)[CH](C(C)C)c3onc(C)c3)c4scnc4C;
    Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[
    C@H]2C(=O)N[C@@H](C)c3ccc(cc3OCCOC)c4c(n
    cs4)C)O; Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2
    C(=O)NC(C)c3ccc(cc3OCCOC)c4c(ncs4)C)O; C
    OCCOc1cc(ccc1[C@H](C)NC(=O)[C@@H]2C[C@@H
    ](O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3)c4scn
    c4C    		 (2~{S},4~{R})-~{N}-[(1~{S})-1-[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    33453
    QF4    		 2 C23 H26 F N5 O4 S InChI=1S/C23H26FN5O4S/c24
    -34(32,29-11-9-19(10-12-2
    9)22(26)30)28-20-8-4-7-18
    (13-20)14-21(15-25)27-23(
    31)33-16-17-5-2-1-3-6-17/
    h1-8,13,19,21H,9-12,14,16
    H2,(H2,26,30)(H,27,31)/t2
    1-,34-/m0/s1;
    HBDGRYHWGNZLEM-TXRXYBTHSA-N    		 NC(=O)C1CCN(CC1)[S](F)(=O)=Nc2cccc(C[CH]
    (NC(=O)OCc3ccccc3)C#N)c2; N3(S(F)(=Nc2cc
    cc(CC(C#N)NC(=O)OCc1ccccc1)c2)=O)CCC(CC3
    )C(=O)N; c1ccc(cc1)COC(=O)N[C@@H](Cc2ccc
    c(c2)N=[S@](=O)(N3CCC(CC3)C(=O)N)F)C#N;
    NC(=O)C1CCN(CC1)[S@@](F)(=O)=Nc2cccc(C[C
    @H](NC(=O)OCc3ccccc3)C#N)c2; c1ccc(cc1)C
    OC(=O)NC(Cc2cccc(c2)N=S(=O)(N3CCC(CC3)C(
    =O)N)F)C#N    		 benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate
    33454
    QF5    		 2 C17 H14 N2 O InChI=1S/C17H14N2O/c20-17
    (10-13-6-2-1-3-7-13)19-16
    -12-18-11-14-8-4-5-9-15(1
    4)16/h1-9,11-12H,10H2,(H,
    19,20);
    IBEFUXAVGLACIF-UHFFFAOYSA-N    		 O=C(Cc1ccccc1)Nc2cncc3ccccc23; c1ccc(cc1
    )CC(=O)Nc2cncc3c2cccc3; O=C(Cc1ccccc1)Nc
    1cncc2ccccc21    		 N-(isoquinolin-4-yl)-2-phenylacetamide
    33455
    QF6
    ZINC000014987947    		 2 C10 H10 N2 O InChI=1S/C10H10N2O/c1-13-
    9-4-2-3-7-8(11)5-6-12-10(
    7)9/h2-6H,1H3,(H2,11,12);
    QMBPJEIUEYDRGP-UHFFFAOYSA-N    		 COc1cccc2c(N)ccnc12; COc1cccc2c1nccc2N 8-methoxyquinolin-4-amine
    33456
    QF7
    CHEMBL5283593    		 4 C29 H38 F N5 O5 S InChI=1S/C29H38FN5O5S/c1-
    16-23(41-15-32-16)18-8-6-
    17(7-9-18)20(13-22(37)31-
    5)33-25(38)21-12-19(36)14
    -35(21)26(39)24(28(2,3)4)
    34-27(40)29(30)10-11-29/h
    6-9,15,19-21,24,36H,10-14
    H2,1-5H3,(H,31,37)(H,33,3
    8)(H,34,40)/t19-,20+,21+,
    24-/m1/s1;
    PTPPMFQIIPBSRV-MDAIXWLXSA-N    		 Cc1c(scn1)c2ccc(cc2)C(CC(=O)NC)NC(=O)C3C
    C(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)F)O; C
    NC(=O)C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[
    CH](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4
    scnc4C; Cc1c(scn1)c2ccc(cc2)[C@H](CC(=O)
    NC)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C
    )(C)C)NC(=O)C4(CC4)F)O; CNC(=O)C[C@H](NC
    (=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=
    O)C2(F)CC2)C(C)(C)C)c3ccc(cc3)c4scnc4C    		 (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    33457
    QF8
    CHEMBL4753097    		 1 C22 H26 N10 O InChI=1S/C22H26N10O/c1-13
    -17(26-15-6-8-24-11-15)12
    -32(29-13)19-7-9-25-22(28
    -19)27-14-4-5-18-16(10-14
    )20(21(33)23-2)30-31(18)3
    /h4-5,7,9-10,12,15,24,26H
    ,6,8,11H2,1-3H3,(H,23,33)
    (H,25,27,28)/t15-/m1/s1;
    APXVIACNUKLHFZ-OAHLLOKOSA-N    		 CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[C@
    @H]5CCNC5)c(C)n4)cc12; Cc1c(cn(n1)c2ccnc
    (n2)Nc3ccc4c(c3)c(nn4C)C(=O)NC)N[C@@H]5C
    CNC5; CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4c
    c(N[CH]5CCNC5)c(C)n4)cc12; Cc1c(cn(n1)c2
    ccnc(n2)Nc3ccc4c(c3)c(nn4C)C(=O)NC)NC5CC
    NC5    		 ~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
    33458
    QF9    		 1 C18 H12 Cl N3 O InChI=1S/C18H12ClN3O/c19-
    15-6-12(5-13(7-15)9-20)8-
    18(23)22-17-11-21-10-14-3
    -1-2-4-16(14)17/h1-7,10-1
    1H,8H2,(H,22,23);
    RIBHDGSWGQEONR-UHFFFAOYSA-N    		 N#Cc1cc(cc(Cl)c1)CC(=O)Nc1cncc2ccccc21;
    c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C#N
    ; Clc1cc(CC(=O)Nc2cncc3ccccc23)cc(c1)C#N    		 2-(3-chloro-5-cyanophenyl)-N-(isoquinolin-4-yl)acetamide
    33459
    QFB
    CHEMBL4763433    		 1 C22 H26 N10 O2 InChI=1S/C22H26N10O2/c1-1
    3-27-20(21(33)24-2)18-9-1
    4(4-7-31(13)18)29-22-25-6
    -3-19(30-22)32-11-15(10-2
    6-32)28-17-5-8-34-12-16(1
    7)23/h3-4,6-7,9-11,16-17,
    28H,5,8,12,23H2,1-2H3,(H,
    24,33)(H,25,29,30)/t16-,1
    7+/m0/s1;
    OALOIHPPRINPBM-DLBZAZTESA-N    		 Cc1nc(c2n1ccc(c2)Nc3nccc(n3)n4cc(cn4)NC5
    CCOCC5N)C(=O)NC; Cc1nc(c2n1ccc(c2)Nc3ncc
    c(n3)n4cc(cn4)N[C@@H]5CCOC[C@@H]5N)C(=O)
    NC; CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)n4cc(
    N[C@@H]5CCOC[C@@H]5N)cn4)cc12; CNC(=O)c1
    nc(C)n2ccc(Nc3nccc(n3)n4cc(N[CH]5CCOC[CH
    ]5N)cn4)cc12    		 7-[[4-[4-[[(3~{R},4~{R})-3-azanyloxan-4-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide
    33460
    QFC
    CHEMBL4648616
    DB17584    		 7 C32 H30 F N5 O4 InChI=1S/C32H30FN5O4/c33-
    26-16-23(17-34)8-9-27(26)
    37-14-12-36(13-15-37)18-2
    1-4-6-22(7-5-21)20-42-29-
    3-1-2-24-25(29)19-38(32(2
    4)41)28-10-11-30(39)35-31
    (28)40/h1-9,16,28H,10-15,
    18-20H2,(H,35,39,40)/t28-
    /m0/s1;
    YTINZZFBHWSAGL-NDEPHWFRSA-N    		 Fc1cc(ccc1N2CCN(CC2)Cc3ccc(COc4cccc5C(=O
    )N(Cc45)[C@H]6CCC(=O)NC6=O)cc3)C#N; c1cc
    2c(c(c1)OCc3ccc(cc3)CN4CCN(CC4)c5ccc(cc5
    F)C#N)CN(C2=O)C6CCC(=O)NC6=O; O=C1NC(=O)
    CCC1N1Cc2c(cccc2OCc2ccc(cc2)CN2CCN(CC2)c
    2ccc(C#N)cc2F)C1=O; Fc1cc(ccc1N2CCN(CC2)
    Cc3ccc(COc4cccc5C(=O)N(Cc45)[CH]6CCC(=O)
    NC6=O)cc3)C#N; c1cc2c(c(c1)OCc3ccc(cc3)C
    N4CCN(CC4)c5ccc(cc5F)C#N)CN(C2=O)[C@H]6C
    CC(=O)NC6=O    		 Mezigdomide
    33461
    QFD    		 1 C19 H20 N2 O5 InChI=1S/C19H20N2O5/c22-1
    1-26-15-7-3-13(4-8-15)10-
    17-19(25)20-16(18(24)21-1
    7)9-12-1-5-14(23)6-2-12/h
    1-8,16-17,22-23H,9-11H2,(
    H,20,25)(H,21,24)/t16-,17
    -/m0/s1;
    XYLVFIWANSQWOX-IRXDYDNUSA-N    		 c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3c
    cc(cc3)OCO)O; OCOc1ccc(C[CH]2NC(=O)[CH](
    Cc3ccc(O)cc3)NC2=O)cc1; OCOc1ccc(C[C@@H]
    2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1; c3c
    (ccc(CC1C(NC(C(=O)N1)Cc2ccc(O)cc2)=O)c3)
    OCO; c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(
    cc3)OCO)O    		 (3S,6S)-3-{[4-(hydroxymethoxy)phenyl]methyl}-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
    33462
    QFE
    CHEMBL4740065    		 1 C23 H24 N8 O InChI=1S/C23H24N8O/c1-30-
    9-6-15-16(3-2-4-19(15)30)
    22-28-21-20(5-8-25-23(21)
    29-22)31-12-14(11-26-31)2
    7-18-7-10-32-13-17(18)24/
    h2-6,8-9,11-12,17-18,27H,
    7,10,13,24H2,1H3,(H,25,28
    ,29)/t17-,18+/m0/s1;
    MXZJNQSPLXUEQL-ZWKOTPCHSA-N    		 Cn1ccc2c1cccc2c3[nH]c4nccc(n5cc(N[C@@H]6
    CCOC[C@@H]6N)cn5)c4n3; Cn1ccc2c1cccc2c3[
    nH]c4c(n3)c(ccn4)n5cc(cn5)N[C@@H]6CCOC[C
    @@H]6N; Cn1ccc2c1cccc2c3[nH]c4c(n3)c(ccn
    4)n5cc(cn5)NC6CCOCC6N; Cn1ccc2c1cccc2c3[
    nH]c4nccc(n5cc(N[CH]6CCOC[CH]6N)cn5)c4n3    		 (3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
    33463
    QFF    		 2 C24 H28 N4 O5 S InChI=1S/C24H28N4O5S/c1-1
    3(2)21(20-9-14(3)26-33-20
    )24(31)28-11-17(29)10-19(
    28)23(30)27-32-18-7-5-16(
    6-8-18)22-15(4)25-12-34-2
    2/h5-9,12-13,17,19,21,29H
    ,10-11H2,1-4H3,(H,27,30)/
    t17-,19+,21-/m1/s1;
    JHCAFLBHJQDQTN-SLYNCCJLSA-N    		 CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)
    NOc2ccc(cc2)c3scnc3C)c4onc(C)c4; Cc1cc(o
    n1)C(C(C)C)C(=O)N2CC(CC2C(=O)NOc3ccc(cc3
    )c4c(ncs4)C)O; CC(C)[CH](C(=O)N1C[CH](O)
    C[CH]1C(=O)NOc2ccc(cc2)c3scnc3C)c4onc(C)
    c4; Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H
    ](C[C@H]2C(=O)NOc3ccc(cc3)c4c(ncs4)C)O    		 (2~{S},4~{R})-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-~{N}-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]-4-oxidanyl-pyrrolidine-2-carboxamide
    33464
    QFG    		 0 C16 H16 N4 O4 InChI=1S/C16H16N4O4/c17-1
    1(6-7-13(18)21)15-19-12(8
    -10-4-2-1-3-5-10)16(24)20
    (15)9-14(22)23/h1-5,8,17H
    ,6-7,9H2,(H2,18,21)(H,22,
    23)/b12-8+,17-11+;
    IGVCVMFOYFLVPY-INQCZNILSA-N    		 [H]/N=C(\CCC(=O)N)/C1=N/C(=C/c2ccccc2)/C
    (=O)N1CC(=O)O; NC(=O)CCC(=N)C1=NC(=Cc2cc
    ccc2)C(=O)N1CC(O)=O; c1ccc(cc1)C=C2C(=O)
    N(C(=N2)C(=N)CCC(=O)N)CC(=O)O; O=C1C(\N=
    C(C(=[N@H])CCC(=O)N)N1CC(=O)O)=C/c2ccccc
    2; NC(=O)CCC(=N)C1=NC(=C/c2ccccc2)/C(=O)
    N1CC(O)=O    		 {(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
    CHROMOPHORE (GLN-PHE-GLY)
    33465
    QFH
    ZINC000001731109    		 1 C5 H10 O4 InChI=1S/C5H10O4/c1-3(6)5
    (2,9)4(7)8/h3,6,9H,1-2H3,
    (H,7,8)/t3-,5-/m0/s1;
    AOWPAWLEXIYETE-UCORVYFPSA-N    		 C[C@@H]([C@@](C)(C(=O)O)O)O; C[C@H](O)[C
    @](C)(O)C(O)=O; CC(C(C)(C(=O)O)O)O; O=C(
    O)C(O)(C)C(O)C; C[CH](O)[C](C)(O)C(O)=O    		 (2S,3S)-2,3-dihydroxy-2-methylbutanoic acid
    33466
    QFI
    CHEMBL1235561
    ZINC000024854015    		 2 C29 H41 N2 O12 P S InChI=1S/C29H41N2O12PS/c1
    -19(2)15-31(45(37,38)23-1
    0-8-21(39-3)9-11-23)16-26
    (32)25(14-20-4-6-22(7-5-2
    0)42-18-44(34,35)36)30-29
    (33)43-27-17-41-28-24(27)
    12-13-40-28/h4-11,19,24-2
    8,32H,12-18H2,1-3H3,(H,30
    ,33)(H2,34,35,36)/t24-,25
    -,26+,27-,28+/m0/s1;
    VGMTVMSJTCIQMF-AJIIGFCHSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)
    [CH](Cc2ccc(OC[P](O)(O)=O)cc2)NC(=O)O[CH
    ]3CO[CH]4OCC[CH]34; O=S(=O)(c1ccc(OC)cc1
    )N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4
    ccc(OCP(=O)(O)O)cc4; COc1ccc(cc1)[S](=O)
    (=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OC[P
    ](O)(O)=O)cc2)NC(=O)O[C@H]3CO[C@H]4OCC[C
    @@H]34; CC(C)CN(CC(C(Cc1ccc(cc1)OCP(=O)(
    O)O)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc
    (cc4)OC; CC(C)C[N@@](C[C@H]([C@H](Cc1ccc
    (cc1)OCP(=O)(O)O)NC(=O)O[C@H]2CO[C@@H]3[
    C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC    		 ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONIC ACID
    33467
    QFJ
    ZINC000001627126    		 1 C8 H18 N O S InChI=1S/C8H18NOS/c1-5-8(
    10)11-7-6-9(2,3)4/h5-7H2,
    1-4H3/q+1;
    ILWCNQXVCCMVCY-UHFFFAOYSA-N    		 C[N+](C)(C)CCSC(CC)=O; CCC(=O)SCC[N+](C)
    (C)C    		 propionylthiocholine;
    N,N,N-trimethyl-2-(propanoylsulfanyl)ethan-1-aminium
    33468
    QFK
    CHEMBL4800498    		 1 C20 H23 N9 O InChI=1S/C20H23N9O/c1-13-
    24-18(19(30)21-2)16-9-15(
    6-8-28(13)16)25-20-22-7-5
    -17(26-20)29-12-14(10-23-
    29)11-27(3)4/h5-10,12H,11
    H2,1-4H3,(H,21,30)(H,22,2
    5,26);
    PLXRPQJOIKHDDA-UHFFFAOYSA-N    		 Cc1nc(c2n1ccc(c2)Nc3nccc(n3)n4cc(cn4)CN(
    C)C)C(=O)NC; CNC(=O)c1nc(C)n2ccc(Nc3nccc
    (n3)n4cc(CN(C)C)cn4)cc12    		 7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide
    33469
    QFL    		 2 C17 H13 F N2 O InChI=1S/C17H13FN2O/c18-1
    4-7-5-12(6-8-14)9-17(21)2
    0-16-11-19-10-13-3-1-2-4-
    15(13)16/h1-8,10-11H,9H2,
    (H,20,21);
    XYWOJIRBYMBSKX-UHFFFAOYSA-N    		 c1ccc2c(c1)cncc2NC(=O)Cc3ccc(cc3)F; Fc1c
    cc(CC(=O)Nc2cncc3ccccc23)cc1; Fc1ccc(cc1
    )CC(=O)Nc1cncc2ccccc21    		 2-(4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
    33470
    QFM
    CHEMBL1621172
    ZINC000004323597    		 1 C10 H11 Cl N2 S InChI=1S/C10H11ClN2S/c11-
    9-4-2-1-3-8(9)7-14-10-12-
    5-6-13-10/h1-4H,5-7H2,(H,
    12,13);
    MRKZZXDCOQKXGF-UHFFFAOYSA-N    		 C1N=C(NC1)SCc2ccccc2Cl; c1ccc(c(c1)CSC2=
    NCCN2)Cl; Clc1ccccc1CSC2=NCCN2    		 2-((2-chlorobenzyl)thio)-4,5-dihydro-1H-imidazole;
    2-{[(2-chlorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
    33471
    QFN
    CHEMBL3650899
    ZINC000220220625    		 1 C22 H21 Cl N4 O2 InChI=1S/C22H21ClN4O2/c1-
    12-10-17(11-25(3)21(12)28
    )26-19(14-4-6-15(23)7-5-1
    4)18-13(2)24-27(16-8-9-16
    )20(18)22(26)29/h4-7,10-1
    1,16,19H,8-9H2,1-3H3/t19-
    /m1/s1;
    PXGREUPWZAUELV-LJQANCHMSA-N    		 Cc1c2c(n(n1)C3CC3)C(=O)N(C2c4ccc(cc4)Cl)
    C5=CN(C(=O)C(=C5)C)C; CN1C=C(C=C(C)C1=O)
    N2[CH](c3ccc(Cl)cc3)c4c(C)nn(C5CC5)c4C2=
    O; CN1C=C(C=C(C)C1=O)N2[C@H](c3ccc(Cl)cc
    3)c4c(C)nn(C5CC5)c4C2=O; Cc1c2c(n(n1)C3C
    C3)C(=O)N([C@@H]2c4ccc(cc4)Cl)C5=CN(C(=O
    )C(=C5)C)C    		 (4~{R})-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-methyl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one
    33472
    QFO
    CHEMBL5173517    		 2 C26 H34 F N7 O3 S InChI=1S/C26H34FN7O3S/c1-
    16(2)19-10-30-24(34-12-17
    (13-34)14-38(4,36)37)20-1
    1-29-23(9-18(19)20)31-22-
    5-7-28-25(32-22)33-8-6-21
    (35)26(3,27)15-33/h5,7,9-
    11,16-17,21,35H,6,8,12-15
    H2,1-4H3,(H,28,29,31,32)/
    t21-,26+/m1/s1;
    KBRHRZPPQDIMOA-RLWLMLJZSA-N    		 CC(C)c1cnc(c2c1cc(nc2)Nc3ccnc(n3)N4CCC(C
    (C4)(C)F)O)N5CC(C5)CS(=O)(=O)C; CS(=O)(=
    O)CC1CN(C1)c1ncc(C(C)C)c2cc(ncc21)Nc1nc(
    ncc1)N1CCC(O)C(C)(F)C1; CC(C)c1cnc(c2c1c
    c(nc2)Nc3ccnc(n3)N4CC[C@H]([C@@](C4)(C)F
    )O)N5CC(C5)CS(=O)(=O)C; CC(C)c1cnc(N2CC(
    C2)C[S](C)(=O)=O)c3cnc(Nc4ccnc(n4)N5CC[C
    H](O)[C](C)(F)C5)cc13; CC(C)c1cnc(N2CC(C
    2)C[S](C)(=O)=O)c3cnc(Nc4ccnc(n4)N5CC[C@
    @H](O)[C@@](C)(F)C5)cc13    		 (3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol
    33473
    QFP    		 2 C8 H11 B O3 InChI=1S/C8H11BO3/c10-6-7
    -12-9(11)8-4-2-1-3-5-8/h1
    -5,10-11H,6-7H2;
    MCBDCMMJWCRCFZ-UHFFFAOYSA-N    		 OCCOB(O)c1ccccc1; B(c1ccccc1)(O)OCCO; c1
    ccccc1B(OCCO)O    		 2-hydroxyethyl hydrogen phenylboronate
    33474
    QFQ
    CHEMBL4760325    		 1 C23 H28 N10 O InChI=1S/C23H28N10O/c1-14
    -18(27-16-5-4-9-25-12-16)
    13-33(30-14)20-8-10-26-23
    (29-20)28-15-6-7-19-17(11
    -15)21(22(34)24-2)31-32(1
    9)3/h6-8,10-11,13,16,25,2
    7H,4-5,9,12H2,1-3H3,(H,24
    ,34)(H,26,28,29)/t16-/m1/
    s1;
    CGMCYALTKDQISD-MRXNPFEDSA-N    		 CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[C@
    @H]5CCCNC5)c(C)n4)cc12; CNC(=O)c1nn(C)c2
    ccc(Nc3nccc(n3)n4cc(N[CH]5CCCNC5)c(C)n4)
    cc12; Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c
    (nn4C)C(=O)NC)N[C@@H]5CCCNC5; Cc1c(cn(n1
    )c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)C(=O)NC)NC
    5CCCNC5    		 ~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
    33475
    QFR    		 4 C26 H31 N5 O4 S InChI=1S/C26H31N5O4S/c1-1
    4(2)22(21-10-15(3)29-34-2
    1)25(33)31-12-19(32)11-20
    (31)24-28-26(5,35-30-24)1
    8-8-6-17(7-9-18)23-16(4)2
    7-13-36-23/h6-10,13-14,19
    -20,22,32H,11-12H2,1-5H3,
    (H,28,30)/t19-,20+,22-,26
    -/m1/s1;
    SJWOQSNEWHFLAZ-RVNGOIKDSA-N    		 CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C2=NO
    [C@@](C)(N2)c3ccc(cc3)c4scnc4C)c5onc(C)c
    5; CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C2=NO[
    C](C)(N2)c3ccc(cc3)c4scnc4C)c5onc(C)c5;
    Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[
    C@H]2C3=NO[C@](N3)(C)c4ccc(cc4)c5c(ncs5)
    C)O; Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C3=N
    OC(N3)(C)c4ccc(cc4)c5c(ncs5)C)O    		 (2~{R})-3-methyl-1-[(2~{S},4~{R})-2-[(5~{R})-5-methyl-5-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-4~{H}-1,2,4-oxadiazol-3-yl]-4-oxidanyl-pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)butan-1-one
    33476
    QFS    		 1 C9 H13 B O4 InChI=1S/C9H13BO4/c1-13-9
    -4-2-3-8(7-9)10(12)14-6-5
    -11/h2-4,7,11-12H,5-6H2,1
    H3;
    ZOVRPEMVSXQSPK-UHFFFAOYSA-N    		 B(c1cccc(c1)OC)(O)OCCO; c1ccc(cc1B(OCCO)
    O)OC; COc1cccc(c1)B(O)OCCO    		 2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate
    33477
    QFT
    ZINC000014007835    		 2 C6 H4 F N O3 InChI=1S/C6H4FNO3/c7-5-2-
    1-4(8(10)11)3-6(5)9/h1-3,
    9H;
    WFRLFZAMCVAQLN-UHFFFAOYSA-N    		 Oc1cc(ccc1F)[N](=O)=O; c1cc(c(cc1N(=O)=O
    )O)F    		 2-fluoranyl-5-nitro-phenol
    33478
    QFU    		 1 C18 H13 N3 O InChI=1S/C18H13N3O/c19-10
    -14-5-3-4-13(8-14)9-18(22
    )21-17-12-20-11-15-6-1-2-
    7-16(15)17/h1-8,11-12H,9H
    2,(H,21,22);
    BVFDAXUESDGGQS-UHFFFAOYSA-N    		 N#Cc1cccc(c1)CC(=O)Nc1cncc2ccccc21; O=C(
    Cc1cccc(c1)C#N)Nc2cncc3ccccc23; c1ccc2c(
    c1)cncc2NC(=O)Cc3cccc(c3)C#N    		 2-(3-cyanophenyl)-N-(isoquinolin-4-yl)acetamide
    33479
    QFV
    CHEMBL3356009
    ZINC000261508838    		 2 C31 H29 Cl N6 O3 S InChI=1S/C31H29ClN6O3S/c1
    -20-13-14-22-23(8-4-11-27
    (22)38-42(39,40)28-12-3-2
    -10-25(28)32)29(20)41-30-
    24(9-6-17-34-30)26-15-18-
    35-31(37-26)36-21-7-5-16-
    33-19-21/h2-4,6,8-15,17-1
    8,21,33,38H,5,7,16,19H2,1
    H3,(H,35,36,37)/t21-/m0/s
    1;
    XMWUCMFVDXDRDE-NRFANRHFSA-N    		 Cc1ccc2c(N[S](=O)(=O)c3ccccc3Cl)cccc2c1O
    c4ncccc4c5ccnc(N[CH]6CCCNC6)n5; c6c1c(cc
    cc1NS(c2c(cccc2)Cl)(=O)=O)c(Oc3c(cccn3)c
    4ccnc(n4)NC5CCCNC5)c(C)c6; Cc1ccc2c(N[S]
    (=O)(=O)c3ccccc3Cl)cccc2c1Oc4ncccc4c5ccn
    c(N[C@H]6CCCNC6)n5; Cc1ccc2c(c1Oc3c(cccn
    3)c4ccnc(n4)NC5CCCNC5)cccc2NS(=O)(=O)c6c
    cccc6Cl; Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4
    )N[C@H]5CCCNC5)cccc2NS(=O)(=O)c6ccccc6Cl    		 2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide
    33480
    QFW
    ZINC000011613982    		 2 C20 H19 N O5 S InChI=1S/C20H19NO5S/c1-2-
    11-26-18-9-5-16-13-19(10-
    6-15(16)12-18)27(24,25)21
    -17-7-3-14(4-8-17)20(22)2
    3/h3-10,12-13,21H,2,11H2,
    1H3,(H,22,23);
    CXGJVZAHQVOLAT-UHFFFAOYSA-N    		 CCCOc1ccc2cc(ccc2c1)[S](=O)(=O)Nc3ccc(cc
    3)C(O)=O; CCCOc1ccc2cc(ccc2c1)S(=O)(=O)N
    c3ccc(cc3)C(=O)O    		 4-[(6-propoxynaphthalen-2-yl)sulfonylamino]benzoic acid;
    4-{[(6-propoxy-2-naphtyl)sulfonyl]amino}benzoic acid
    33481
    QFX    		 1 C17 H11 Cl N4 O InChI=1S/C17H11ClN4O/c18-
    17-20-19-15-10-11-16(21-2
    2(15)17)23-14-9-5-4-8-13(
    14)12-6-2-1-3-7-12/h1-11H;
    XWHTYUYQMHCFMT-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccccc2Oc3ccc4nnc(n4n3)Cl; Cl
    c1nnc2ccc(nn12)Oc1ccccc1c1ccccc1; Clc1nn
    c2ccc(Oc3ccccc3c4ccccc4)nn12    		 (4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine
    33482
    QFY    		 2 C24 H32 Fe N6 O2 S InChI=1S/C24H32N6O2S.Fe/c
    31-22(10-2-1-9-21-23-20(1
    7-33-21)28-24(32)29-23)27
    -13-14-30(15-18-7-3-5-11-
    25-18)16-19-8-4-6-12-26-1
    9;/h3-8,11-12,20-21,23H,1
    -2,9-10,13-17H2,(H,27,31)
    (H2,28,29,32);/q;+3/t20-,
    21-,23-;/m0./s1;
    WAWFAHHVBQXZAY-XCZLHMEYSA-N    		 c1cc[n+]2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)
    CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6; c1cc[n+]
    2c(c1)C[N+]3([Fe]2[n+]4ccccc4C3)CCNC(=O)
    CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6; O=C
    (CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN3Cc4c
    ccc[n+]4[Fe][n+]5ccccc5C3; O=C(CCCC[C@@H
    ]1SC[C@@H]2NC(=O)N[C@H]12)NCCN3Cc4cccc[n
    +]4[Fe][n+]5ccccc5C3; C12NC(=O)NC1CSC2CC
    CCC(NCC[N+]43Cc6[n+]([Fe]3[n+]5c(C4)cccc
    5)cccc6)=O    		 {N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+)
    33483
    QFZ
    ZINC000001583742    		 1 C6 H F5 O InChI=1S/C6HF5O/c7-1-2(8)
    4(10)6(12)5(11)3(1)9/h12H;
    XBNGYFFABRKICK-UHFFFAOYSA-N    		 Oc1c(F)c(F)c(F)c(F)c1F; c1(c(c(c(c(c1F)F
    )F)F)F)O    		 2,3,4,5,6-pentakis(fluoranyl)phenol
    33484
    QG0
    ZINC000006519966    		 1 C11 H13 Cl N4 S InChI=1S/C11H13ClN4S/c1-2
    -16-10(14-15-11(16)17)7-1
    3-9-6-4-3-5-8(9)12/h3-6,1
    3H,2,7H2,1H3,(H,15,17);
    TWWWWNNKPGGRSE-UHFFFAOYSA-N    		 Sc1nnc(CNc2ccccc2Cl)n1CC; CCn1c(S)nnc1CN
    c2ccccc2Cl; CCn1c(nnc1S)CNc2ccccc2Cl    		 5-[(2-chloroanilino)methyl]-4-ethyl-4H-1,2,4-triazole-3-thiol
    33485
    QG1    		 1 C24 H32 Fe N6 O2 S InChI=1S/C24H32N6O2S.Fe/c
    31-22(10-2-1-9-21-23-20(1
    7-33-21)28-24(32)29-23)27
    -13-14-30(15-18-7-3-5-11-
    25-18)16-19-8-4-6-12-26-1
    9;/h3-8,11-12,20-21,23H,1
    -2,9-10,13-17H2,(H,27,31)
    (H2,28,29,32);/q;+2/t20-,
    21-,23-;/m0./s1;
    JVSBDQWKOIBQHU-XCZLHMEYSA-N    		 [Fe][n+]1ccccc1CN(CCNC(=O)CCCC[CH]2SC[CH
    ]3NC(=O)N[CH]23)Cc4ccccn4; c1ccnc(c1)C[N
    +]2(Cc3cccc[n+]3[Fe]2)CCNC(=O)CCCC[C@H]4
    [C@@H]5[C@H](CS4)NC(=O)N5; [Fe][n+]1cccc
    c1CN(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N
    [C@H]23)Cc4ccccn4; C12NC(=O)NC1CSC2CCCCC
    (NCC[N+]5(Cc3ncccc3)Cc4cccc[n+]4[Fe]5)=O
    ; c1ccnc(c1)C[N+]2(Cc3cccc[n+]3[Fe]2)CCN
    C(=O)CCCCC4C5C(CS4)NC(=O)N5    		 {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)
    33486
    QG2    		 2 C22 H27 N O19 S2 InChI=1S/C22H27NO19S2/c1-
    7-4-12(24)39-10-5-8(2-3-9
    (7)10)38-22-17(28)16(27)1
    8(19(42-22)20(29)30)41-21
    -13(23-43(31,32)33)15(26)
    14(25)11(40-21)6-37-44(34
    ,35)36/h2-5,11,13-19,21-2
    3,25-28H,6H2,1H3,(H,29,30
    )(H,31,32,33)(H,34,35,36)
    /t11-,13-,14-,15-,16-,17-
    ,18+,19+,21-,22-/m1/s1;
    VWVHHIREMFENNG-XOAMEYKJSA-N    		 CC1=CC(=O)Oc2cc(O[C@@H]3O[C@@H]([C@@H](O
    [C@H]4O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@
    H](O)[C@H]4N[S](O)(=O)=O)[C@H](O)[C@H]3O
    )C(O)=O)ccc12; CC1=CC(=O)Oc2c1ccc(c2)OC3
    C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)COS(=O)(
    =O)O)O)O)NS(=O)(=O)O)O)O; CC1=CC(=O)Oc2c
    c(O[CH]3O[CH]([CH](O[CH]4O[CH](CO[S](O)(
    =O)=O)[CH](O)[CH](O)[CH]4N[S](O)(=O)=O)[
    CH](O)[CH]3O)C(O)=O)ccc12; CC1=CC(=O)Oc2
    c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H
    ](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H](
    [C@H](O4)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)
    O    		 (2~{S},3~{S},4~{R},5~{R},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-bis(oxidanyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    33487
    QG3    		 2 C17 H12 F2 N2 O InChI=1S/C17H12F2N2O/c18-
    13-5-11(6-14(19)8-13)7-17
    (22)21-16-10-20-9-12-3-1-
    2-4-15(12)16/h1-6,8-10H,7
    H2,(H,21,22);
    RXQWWUHGRJKJHB-UHFFFAOYSA-N    		 c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)F)F; F
    c1cc(F)cc(CC(=O)Nc2cncc3ccccc23)c1; Fc1c
    c(cc(F)c1)CC(=O)Nc1cncc2ccccc21    		 2-(3,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide
    33488
    QG4    		 1 C24 H33 Fe N9 O2 S InChI=1S/C24H32N6O2S.Fe.H
    N3/c31-22(10-2-1-9-21-23-
    20(17-33-21)28-24(32)29-2
    3)27-13-14-30(15-18-7-3-5
    -11-25-18)16-19-8-4-6-12-
    26-19;;1-3-2/h3-8,11-12,2
    0-21,23H,1-2,9-10,13-17H2
    ,(H,27,31)(H2,28,29,32);;
    1H/q;+4;/t20-,21-,23-;;/m
    0../s1;
    NPUCPLAKXVBABZ-VPTGAVHVSA-N    		 N=[N+]=N[Fe]1[n+]2ccccc2CN(CCNC(=O)CCCC[
    C@@H]3SC[C@@H]4NC(=O)N[C@H]34)Cc5cccc[n+
    ]15; O=C1NC2C(N1)C(SC2)CCCCC(NCC[N+]43Cc
    6[n+]([Fe]3([n+]5c(C4)cccc5)\N=[N+]=N)cc
    cc6)=O; N=[N+]=N[Fe]1[n+]2ccccc2CN(CCNC(
    =O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)Cc5cccc
    [n+]15; c1cc[n+]2c(c1)C[N+]3([Fe]2([n+]4
    ccccc4C3)N=[N+]=N)CCNC(=O)CCCCC5C6C(CS5)
    NC(=O)N6; c1cc[n+]2c(c1)C[N+]3([Fe]2([n+
    ]4ccccc4C3)N=[N+]=N)CCNC(=O)CCCC[C@H]5[C
    @@H]6[C@H](CS5)NC(=O)N6    		 {N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappaN~1~)iron(4+)
    33489
    QG5
    CHEMBL3321809
    ZINC000299834742    		 2 C18 H15 N5 O2 InChI=1S/C18H15N5O2/c1-9-
    6-7-10(24)8-13(9)23-16(19
    )14(17(20)25)15-18(23)22-
    12-5-3-2-4-11(12)21-15/h2
    -8,24H,19H2,1H3,(H2,20,25
    );
    ZHMCGBRGDVCXLS-UHFFFAOYSA-N    		 Cc1ccc(cc1n2c(c(c3c2nc4ccccc4n3)C(=O)N)N
    )O; NC(=O)c1c2nc3ccccc3nc2n(c1N)c1cc(O)c
    cc1C; Cc1ccc(O)cc1n2c(N)c(C(N)=O)c3nc4cc
    ccc4nc23    		 (1M)-2-amino-1-(5-hydroxy-2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
    33490
    QG6    		 1 C16 H28 O4 InChI=1S/C16H28O4/c1-3-7-
    12(2)8-6-11-20-16(19)14-1
    0-5-4-9-13(14)15(17)18/h1
    2-14H,3-11H2,1-2H3,(H,17,
    18)/t12-,13+,14-/m1/s1;
    LIIPZKBBDLBJSA-HZSPNIEDSA-N    		 CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C
    (=O)O; CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[
    C@@H]1C(O)=O; CCC[CH](C)CCCOC(=O)[CH]1CC
    CC[CH]1C(O)=O; CCCC(C)CCCOC(=O)C1CCCCC1C
    (=O)O    		 (1~{S},2~{R})-2-[(4~{R})-4-methylheptoxy]carbonylcyclohexane-1-carboxylic acid;
    MINCH
    33491
    QG7    		 1 C24 H32 N6 O2 S InChI=1S/C24H32N6O2S/c31-
    22(10-2-1-9-21-23-20(17-3
    3-21)28-24(32)29-23)27-13
    -14-30(15-18-7-3-5-11-25-
    18)16-19-8-4-6-12-26-19/h
    3-8,11-12,20-21,23H,1-2,9
    -10,13-17H2,(H,27,31)(H2,
    28,29,32)/t20-,21-,23-/m0
    /s1;
    GXLJCVSDSFWSLD-FUDKSRODSA-N    		 c1ccnc(c1)CN(CCNC(=O)CCCCC2C3C(CS2)NC(=O
    )N3)Cc4ccccn4; O=C(CCCC[C@@H]1SC[C@@H]2N
    C(=O)N[C@H]12)NCCN(Cc3ccccn3)Cc4ccccn4;
    O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(C
    c3ccccn3)Cc4ccccn4; c1ccnc(c1)CN(CCNC(=O
    )CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)Cc4
    ccccn4; C12C(NC(=O)N1)CSC2CCCCC(NCCN(Cc3
    ncccc3)Cc4ccccn4)=O    		 N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
    33492
    QG8
    CHEMBL2031099
    ZINC000084758148    		 2 C44 H52 N4 O6 InChI=1S/C44H52N4O6/c1-43
    (2,3)39(45-42(53)54-4)40(
    51)46-47(28-31-20-22-33(2
    3-21-31)32-16-9-6-10-17-3
    2)25-13-24-44(27-30-14-7-
    5-8-15-30)37(50)29-48(41(
    44)52)38-35-19-12-11-18-3
    4(35)26-36(38)49/h5-12,14
    -23,36-39,49-50H,13,24-29
    H2,1-4H3,(H,45,53)(H,46,5
    1)/t36-,37-,38+,39-,44+/m
    1/s1;
    YNPGDSJLNVNNFA-MIYQMFTLSA-N    		 CC(C)(C)C(C(=O)NN(CCCC1(C(CN(C1=O)C2c3cc
    ccc3CC2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccccc6
    )NC(=O)OC; COC(=O)N[C@H](C(=O)NN(CCC[C@]
    1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc
    4ccccc34)C1=O)Cc5ccc(cc5)c6ccccc6)C(C)(C
    )C; O=C(OC)NC(C(=O)NN(Cc2ccc(c1ccccc1)cc
    2)CCCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6
    ccccc6)C(C)(C)C; COC(=O)N[CH](C(=O)NN(CC
    C[C]1(Cc2ccccc2)[CH](O)CN([CH]3[CH](O)Cc
    4ccccc34)C1=O)Cc5ccc(cc5)c6ccccc6)C(C)(C
    )C; CC(C)(C)[C@@H](C(=O)NN(CCC[C@@]1([C@
    @H](CN(C1=O)[C@H]2c3ccccc3C[C@H]2O)O)Cc4
    ccccc4)Cc5ccc(cc5)c6ccccc6)NC(=O)OC    		 METHYL ((S)-1-(2-([1,1'-BIPHENYL]-4-YLMETHYL)-2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE
    33493
    QG9
    CHEMBL2031101
    ZINC000084669157    		 2 C43 H51 N5 O6 InChI=1S/C43H51N5O6/c1-42
    (2,3)38(45-41(53)54-4)39(
    51)46-47(27-30-15-17-31(1
    8-16-30)32-19-22-44-23-20
    -32)24-10-21-43(26-29-11-
    6-5-7-12-29)36(50)28-48(4
    0(43)52)37-34-14-9-8-13-3
    3(34)25-35(37)49/h5-9,11-
    20,22-23,35-38,49-50H,10,
    21,24-28H2,1-4H3,(H,45,53
    )(H,46,51)/t35-,36-,37+,3
    8-,43+/m1/s1;
    ZKMZXBMNTSRUBW-NPHQGNLKSA-N    		 CC(C)(C)C(C(=O)NN(CCCC1(C(CN(C1=O)C2c3cc
    ccc3CC2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccncc6
    )NC(=O)OC; COC(=O)N[C@H](C(=O)NN(CCC[C@]
    1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc
    4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C
    )C; O=C(OC)NC(C(=O)NN(Cc2ccc(c1ccncc1)cc
    2)CCCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6
    ccccc6)C(C)(C)C; COC(=O)N[CH](C(=O)NN(CC
    C[C]1(Cc2ccccc2)[CH](O)CN([CH]3[CH](O)Cc
    4ccccc34)C1=O)Cc5ccc(cc5)c6ccncc6)C(C)(C
    )C; CC(C)(C)[C@@H](C(=O)NN(CCC[C@@]1([C@
    @H](CN(C1=O)[C@H]2c3ccccc3C[C@H]2O)O)Cc4
    ccccc4)Cc5ccc(cc5)c6ccncc6)NC(=O)OC    		 METHYL ((S)-1-(2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)-2-(4-(PYRIDIN-4-YL)BENZYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE
    33494
    QGA
    ZINC000016052245    		 1 C17 H33 N O7 InChI=1S/C17H33NO7/c19-9-
    8-18(10-13(21)16(24)17(25
    )14(22)11-20)15(23)7-6-12
    -4-2-1-3-5-12/h12-14,16-1
    7,19-22,24-25H,1-11H2/t13
    -,14+,16-,17+/m0/s1;
    AHJZPLOICPCLQM-HDEZJCGLSA-N    		 C1CCC(CC1)CCC(=O)N(CCO)C[C@@H]([C@@H]([C
    @@H]([C@@H](CO)O)O)O)O; O=C(N(CC(O)C(O)C
    (O)C(O)CO)CCO)CCC1CCCCC1; OCCN(C[CH](O)[
    CH](O)[CH](O)[CH](O)CO)C(=O)CCC1CCCCC1;
    C1CCC(CC1)CCC(=O)N(CCO)CC(C(C(C(CO)O)O)O
    )O; OCCN(C[C@H](O)[C@H](O)[C@H](O)[C@H](
    O)CO)C(=O)CCC1CCCCC1    		 1-[(3-CYCLOHEXYLPROPANOYL)(2-HYDROXYETHYL)AMINO]-1-DEOXY-D-ALLITOL
    33495
    QGB
    CHEMBL4788866
    DB18065    		 6 C19 H27 Cl N6 O InChI=1S/C19H27ClN6O/c1-1
    3-11-26(17(12-27-13)10-14
    -2-4-15(20)5-3-14)16-6-8-
    25(9-7-16)19-22-18(21)23-
    24-19/h2-5,13,16-17H,6-12
    H2,1H3,(H3,21,22,23,24)/t
    13-,17-/m0/s1;
    STWVLEKJQQRGMO-GUYCJALGSA-N    		 C[C@H]1CN(C2CCN(CC2)c3[nH]nc(N)n3)[C@H](
    CO1)Cc4ccc(Cl)cc4; CC1CN(C(CO1)Cc2ccc(cc
    2)Cl)C3CCN(CC3)c4[nH]nc(n4)N; C[CH]1CN(C
    2CCN(CC2)c3[nH]nc(N)n3)[CH](CO1)Cc4ccc(C
    l)cc4; C[C@H]1CN([C@H](CO1)Cc2ccc(cc2)Cl
    )C3CCN(CC3)c4[nH]nc(n4)N    		 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4H-1,2,4-triazol-3-amine;
    5-[4-[(2~{S},5~{S})-5-[(4-chlorophenyl)methyl]-2-methyl-morpholin-4-yl]piperidin-1-yl]-1~{H}-1,2,4-triazol-3-amine
    33496
    QGC    		 2 C22 H19 Cl N6 O InChI=1S/C22H19ClN6O/c23-
    15-5-6-20-18(9-15)17(7-8-
    29(20)12-21-25-13-26-28-2
    1)22(30)27-19-11-24-10-14
    -3-1-2-4-16(14)19/h1-6,9-
    11,13,17H,7-8,12H2,(H,27,
    30)(H,25,26,28)/t17-/m1/s
    1;
    OGUUARWRDDBIAJ-QGZVFWFLSA-N    		 Clc1ccc2c(c1)C(CCN2Cc1nnc[NH]1)C(=O)Nc1c
    ncc2ccccc21; c1ccc2c(c1)cncc2NC(=O)[C@@H
    ]3CCN(c4c3cc(cc4)Cl)Cc5[nH]cnn5; c1ccc2c
    (c1)cncc2NC(=O)C3CCN(c4c3cc(cc4)Cl)Cc5[n
    H]cnn5; Clc1ccc2N(CC[C@@H](C(=O)Nc3cncc4
    ccccc34)c2c1)Cc5[nH]cnn5; Clc1ccc2N(CC[C
    H](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]cnn5    		 (4R)-6-chloro-N-(isoquinolin-4-yl)-1-[(4H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
    33497
    QGD
    ZINC000169629057    		 0 C40 H80 N O9 P InChI=1S/C40H80NO9P/c1-3-
    5-7-9-11-13-15-16-17-18-1
    9-20-21-23-25-27-29-31-33
    -47-34-37(35-48-51(45,46)
    49-36-38(41)40(43)44)50-3
    9(42)32-30-28-26-24-22-14
    -12-10-8-6-4-2/h37-38H,3-
    36,41H2,1-2H3,(H,43,44)(H
    ,45,46)/t37-,38+/m1/s1;
    FQGGGDDJZMNTTN-AMAPPZPBSA-N    		 C(O)(C(COP(OCC(COCCCCCCCCCCCCCCCCCCCC)OC
    (=O)CCCCCCCCCCCCC)(=O)O)N)=O; CCCCCCCCCC
    CCCCCCCCCCOC[C@H](CO[P](O)(=O)OC[C@H](N)
    C(O)=O)OC(=O)CCCCCCCCCCCCC; CCCCCCCCCCCC
    CCCCCCCCOCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O
    )CCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCOC[C
    @H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC
    CCCCCCCCCCC; CCCCCCCCCCCCCCCCCCCCOC[CH](
    CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCC
    CCCCCCC    		 O-{(R)-hydroxy[(2R)-3-(icosyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}-L-serine
    33498
    QGE
    CHEMBL2030687
    ZINC000000178273    		 1 C18 H17 N O4 S InChI=1S/C18H17NO4S/c1-4-
    5-12-6-13-16(7-15(12)23-1
    1(3)20)22-8-14(17(13)21)1
    8-19-10(2)9-24-18/h6-9H,4
    -5H2,1-3H3;
    FVMKJEVPLWCLMC-UHFFFAOYSA-N    		 CCCc1cc2C(=O)C(=COc2cc1OC(C)=O)c3scc(C)n
    3; CCCc1cc2c(cc1OC(=O)C)OC=C(C2=O)c3nc(c
    s3)C    		 [3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
    33499
    QGF
    CHEMBL1615186
    ZINC000064744198    		 2 C23 H29 Cl2 F N4 O5 S InChI=1S/C23H29Cl2FN4O5S/
    c1-16(22-27-11-19(26)12-2
    8-22)10-23(2,30(32)15-31)
    14-36(33,34)29-7-5-20(6-8
    -29)35-13-17-3-4-18(24)9-
    21(17)25/h3-4,9,11-12,15-
    16,20,32H,5-8,10,13-14H2,
    1-2H3/t16-,23-/m0/s1;
    YSYXAGMNRKARQB-HJPURHCSSA-N    		 C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CC1)OC
    c2ccc(cc2Cl)Cl)N(C=O)O)c3ncc(cn3)F; CC(C
    C(C)(CS(=O)(=O)N1CCC(CC1)OCc2ccc(cc2Cl)C
    l)N(C=O)O)c3ncc(cn3)F; O=S(=O)(N2CCC(OCc
    1ccc(Cl)cc1Cl)CC2)CC(N(O)C=O)(C)CC(c3ncc
    (F)cn3)C; C[CH](C[C](C)(C[S](=O)(=O)N1CC
    [CH](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(
    F)cn3; C[C@@H](C[C@@](C)(C[S](=O)(=O)N1C
    C[C@@H](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3n
    cc(F)cn3    		 N-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide
    33500
    QGG
    CHEMBL227990
    ZINC000003972703    		 7 C15 H16 Cl N5 O4 S InChI=1S/C15H16ClN5O4S/c1
    6-11-7-19-13(20-15(17)18)
    10-6-8(3-4-9(10)11)26(24,
    25)21-5-1-2-12(21)14(22)2
    3/h3-4,6-7,12H,1-2,5H2,(H
    ,22,23)(H4,17,18,19,20)/t
    12-/m1/s1;
    MWEYSFQTTAFUFL-GFCCVEGCSA-N    		 c1cc2c(cc1S(=O)(=O)N3CCCC3C(=O)O)c(ncc2C
    l)N=C(N)N; c1cc2c(cc1S(=O)(=O)N3CCC[C@@H
    ]3C(=O)O)c(ncc2Cl)N=C(N)N; O=C(O)C3N(S(=
    O)(=O)c2cc1c(/N=C(\N)N)ncc(Cl)c1cc2)CCC3
    ; NC(N)=Nc1ncc(Cl)c2ccc(cc12)[S](=O)(=O)
    N3CCC[CH]3C(O)=O; NC(N)=Nc1ncc(Cl)c2ccc(
    cc12)[S](=O)(=O)N3CCC[C@@H]3C(O)=O    		 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE
    33501
    QGH
    ZINC000019735187    		 1 C12 H14 N2 InChI=1S/C12H14N2/c1-8-12
    -10(6-7-13-8)9-4-2-3-5-11
    (9)14-12/h2-5,8,13-14H,6-
    7H2,1H3/t8-/m1/s1;
    LPIJOZBIVDCQTE-MRVPVSSYSA-N    		 C[C@H]1NCCc2c1[nH]c3ccccc23; CC1c2c(c3cc
    ccc3[nH]2)CCN1; C[C@@H]1c2c(c3ccccc3[nH]
    2)CCN1; C[CH]1NCCc2c1[nH]c3ccccc23    		 (1~{R})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
    33502
    QGI
    CHEMBL5199076    		 2 C18 H20 N4 O2 InChI=1S/C18H20N4O2/c1-8-
    5-6-13(23)10(3)15(8)22-16
    (19)14(17(20)24)12-7-9(2)
    11(4)21-18(12)22/h5-7,23H
    ,19H2,1-4H3,(H2,20,24);
    ARBRHWRTXPWZGN-UHFFFAOYSA-N    		 NC(=O)c1c2cc(C)c(C)nc2n(c1N)c1c(C)ccc(O)
    c1C; Cc1cc2c(nc1C)n(c(N)c2C(N)=O)c3c(C)c
    cc(O)c3C; Cc1ccc(c(c1n2c(c(c3c2nc(c(c3)C
    )C)C(=O)N)N)C)O    		 (1P)-2-amino-1-(3-hydroxy-2,6-dimethylphenyl)-5,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
    33503
    QGJ    		 0 C19 H24 N3 O9 P InChI=1S/C19H24N3O9P/c23-
    14-9-16(31-15(14)11-30-32
    (27,28)29)22-10-13(18(25)
    21-19(22)26)17(24)20-8-4-
    7-12-5-2-1-3-6-12/h1-3,5-
    6,10,14-16,23H,4,7-9,11H2
    ,(H,20,24)(H,21,25,26)(H2
    ,27,28,29)/t14-,15-,16-/m
    1/s1;
    HDAALGCFEARBOF-BZUAXINKSA-N    		 C1(CC(C(COP(=O)(O)O)O1)O)N2C(=O)NC(C(=C2
    )C(NCCCc3ccccc3)=O)=O; O[CH]1C[CH](O[CH]
    1CO[P](O)(O)=O)N2C=C(C(=O)NCCCc3ccccc3)C
    (=O)NC2=O; c1ccc(cc1)CCCNC(=O)C2=CN(C(=O
    )NC2=O)[C@H]3C[C@H]([C@H](O3)COP(=O)(O)O
    )O; c1ccc(cc1)CCCNC(=O)C2=CN(C(=O)NC2=O)
    C3CC(C(O3)COP(=O)(O)O)O; O[C@@H]1C[C@@H]
    (O[C@@H]1CO[P](O)(O)=O)N2C=C(C(=O)NCCCc3
    ccccc3)C(=O)NC2=O    		 1-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-2,4-dioxo-N-(3-phenylpropyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
    33504
    QGK
    ZINC000019735186    		 1 C12 H14 N2 InChI=1S/C12H14N2/c1-8-12
    -10(6-7-13-8)9-4-2-3-5-11
    (9)14-12/h2-5,8,13-14H,6-
    7H2,1H3/t8-/m0/s1;
    LPIJOZBIVDCQTE-QMMMGPOBSA-N    		 C[C@H]1c2c(c3ccccc3[nH]2)CCN1; C[C@@H]1N
    CCc2c1[nH]c3ccccc23; CC1c2c(c3ccccc3[nH]
    2)CCN1; C[CH]1NCCc2c1[nH]c3ccccc23    		 (1~{S})-1-methyl-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
    33505
    QGL
    ZINC000001529634    		 3 C16 H22 O4 InChI=1S/C16H22O4/c1-3-5-
    8-12(4-2)11-20-16(19)14-1
    0-7-6-9-13(14)15(17)18/h6
    -7,9-10,12H,3-5,8,11H2,1-
    2H3,(H,17,18)/t12-/m0/s1;
    DJDSLBVSSOQSLW-LBPRGKRZSA-N    		 CCCC[C@H](CC)COC(=O)c1ccccc1C(=O)O; CCCC
    C(CC)COC(=O)c1ccccc1C(=O)O; CCCC[CH](CC)
    COC(=O)c1ccccc1C(O)=O; CCCC[C@H](CC)COC(
    =O)c1ccccc1C(O)=O    		 2-[(2~{S})-2-ethylhexoxy]carbonylbenzoic acid;
    MEHP
    33506
    QGM
    CHEMBL287327
    ZINC000000597480    		 8 C17 H15 Cl2 N3 O3 InChI=1S/C17H15Cl2N3O3/c1
    8-9-6-11(19)15-12(7-9)21-
    14(16(23)24)8-13(15)22-17
    (25)20-10-4-2-1-3-5-10/h1
    -7,13-14,21H,8H2,(H,23,24
    )(H2,20,22,25)/t13-,14+/m
    0/s1;
    UCKHICKHGAOGAP-UONOGXRCSA-N    		 c1ccc(cc1)NC(=O)NC2CC(Nc3c2c(cc(c3)Cl)Cl
    )C(=O)O; OC(=O)[C@H]1C[C@H](NC(=O)Nc2ccc
    cc2)c3c(Cl)cc(Cl)cc3N1; c1ccc(cc1)NC(=O)
    N[C@H]2C[C@@H](Nc3c2c(cc(c3)Cl)Cl)C(=O)O
    ; N1c3c(C(CC1C(O)=O)NC(Nc2ccccc2)=O)c(cc
    (c3)Cl)Cl; OC(=O)[CH]1C[CH](NC(=O)Nc2ccc
    cc2)c3c(Cl)cc(Cl)cc3N1    		 (2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
    33507
    QGN
    CHEMBL197512
    ZINC000013674785    		 1 C7 H9 N5 InChI=1S/C7H9N5/c1-3-4(2)
    9-11-7-5(3)6(8)10-12-7/h1
    -2H3,(H3,8,10,11,12);
    RVIXOTSPJLNAEI-UHFFFAOYSA-N    		 Cc1nnc2[nH]nc(N)c2c1C; Cc1c(nnc2c1c(n[nH
    ]2)N)C    		 4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine
    33508
    QGO    		 2 C23 H22 Cl N3 O3 InChI=1S/C23H22ClN3O3/c1-
    27(2)21(28)12-23(9-10-30-
    20-8-7-16(24)11-18(20)23)
    22(29)26-19-14-25-13-15-5
    -3-4-6-17(15)19/h3-8,11,1
    3-14H,9-10,12H2,1-2H3,(H,
    26,29)/t23-/m0/s1;
    KPAUUUFZYYGHRE-QHCPKHFHSA-N    		 CN(C)C(=O)C[C@]1(CCOc2ccc(Cl)cc12)C(=O)N
    c3cncc4ccccc34; CN(C)C(=O)CC1(CCOc2ccc(C
    l)cc21)C(=O)Nc1cncc2ccccc21; CN(C)C(=O)C
    [C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc
    cc4; CN(C)C(=O)C[C]1(CCOc2ccc(Cl)cc12)C(
    =O)Nc3cncc4ccccc34; CN(C)C(=O)CC1(CCOc2c
    1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4    		 (4S)-6-chloro-4-[2-(dimethylamino)-2-oxoethyl]-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33509
    QGP
    CHEMBL409024
    ZINC000002581411    		 9 C16 H16 Cl2 N O6 P InChI=1S/C16H16Cl2NO6P/c1
    7-11-1-2-12(13(18)6-11)8-
    3-9(5-14(19)16(21)22)15(2
    0)10(4-8)7-26(23,24)25/h1
    -4,6,14,20H,5,7,19H2,(H,2
    1,22)(H2,23,24,25)/t14-/m
    0/s1;
    NYZFUZCCDOSQBG-AWEZNQCLSA-N    		 N[CH](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl
    )cc2Cl)C(O)=O; N[C@@H](Cc1cc(cc(C[P](O)(
    O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O; c2(c(CP(
    O)(=O)O)cc(c1c(cc(Cl)cc1)Cl)cc2CC(N)C(O)
    =O)O; c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)
    (O)O)O)CC(C(=O)O)N; c1cc(c(cc1Cl)Cl)c2cc
    (c(c(c2)CP(=O)(O)O)O)C[C@@H](C(=O)O)N    		 (2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-3-yl]propanoic acid
    33510
    QGQ
    CHEMBL5219547
    ZINC000011903004    		 1 C11 H13 N3 O S InChI=1S/C11H13N3OS/c1-7-
    4-11(13-6-12-7)16-5-10-8(
    2)14-15-9(10)3/h4,6H,5H2,
    1-3H3;
    ROKHJFVYDKKVDA-UHFFFAOYSA-N    		 Cc1cc(ncn1)SCc2c(noc2C)C; Cc1onc(C)c1CSc
    2cc(C)ncn2    		 3,5-dimethyl-4-[(6-methylpyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
    33511
    QGR
    CHEMBL5185146    		 2 C19 H16 Br N5 O2 InChI=1S/C19H16BrN5O2/c1-
    8-3-6-13(26)9(2)16(8)25-1
    7(21)14(18(22)27)15-19(25
    )24-11-5-4-10(20)7-12(11)
    23-15/h3-7,26H,21H2,1-2H3
    ,(H2,22,27);
    UYWAHTTZGWQUAI-UHFFFAOYSA-N    		 Cc1ccc(c(c1n2c(c(c3c2nc4ccc(cc4n3)Br)C(=
    O)N)N)C)O; Cc1ccc(O)c(C)c1n2c(N)c(C(N)=O
    )c3nc4cc(Br)ccc4nc23; NC(=O)c1c2nc3cc(Br
    )ccc3nc2n(c1N)c1c(C)ccc(O)c1C    		 (1P)-2-amino-6-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
    33512
    QGS
    CHEMBL4637027    		 1 C28 H28 N2 O4 InChI=1S/C28H28N2O4/c1-16
    (2)19-10-20(18-6-7-26-23(
    13-18)24(29)15-34-26)12-2
    1(11-19)25(31)14-30-9-8-1
    7-4-3-5-22(27(17)30)28(32
    )33/h3-13,16,24-25,31H,14
    -15,29H2,1-2H3,(H,32,33)/
    t24-,25-/m1/s1;
    GOERAAJVARXHDP-JWQCQUIFSA-N    		 CC(C)c1cc(cc(c1)c2ccc3OC[C@@H](N)c3c2)[C
    @H](O)Cn4ccc5cccc(C(O)=O)c45; c1n(c2c(cc
    cc2c1)C(O)=O)CC(c5cc(c4ccc3c(C(CO3)N)c4)
    cc(c5)C(C)C)O; CC(C)c1cc(cc(c1)[C@@H](Cn
    2ccc3c2c(ccc3)C(=O)O)O)c4ccc5c(c4)[C@@H]
    (CO5)N; CC(C)c1cc(cc(c1)C(Cn2ccc3c2c(ccc
    3)C(=O)O)O)c4ccc5c(c4)C(CO5)N; CC(C)c1cc
    (cc(c1)c2ccc3OC[CH](N)c3c2)[CH](O)Cn4ccc
    5cccc(C(O)=O)c45    		 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid
    33513
    QGT    		 2 C14 H29 N S InChI=1S/C14H29NS/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    5-14-16/h14H,2-13H2,1H3,(
    H,15,16);
    QJLABHJQAGUEGP-UHFFFAOYSA-N    		 CCCCCCCCCCCCCNC=S ~{N}-tridecylmethanethioamide;
    Tetradecyl-1-isothiocyanate (reacted form);
    TITC (reacted form)
    33514
    QGV
    CHEMBL4643853
    ZINC000006820310    		 4 C19 H14 N4 O2 InChI=1S/C19H14N4O2/c1-12
    -15-10-13(18(25)14-6-2-3-
    7-16(14)24)11-21-19(15)23
    (22-12)17-8-4-5-9-20-17/h
    2-11,24H,1H3;
    LFBMVPHWBALPPW-UHFFFAOYSA-N    		 n2cc(cc3c(C)nn(c1ncccc1)c23)C(=O)c4ccccc
    4O; Cc1nn(c2ccccn2)c3ncc(cc13)C(=O)c4ccc
    cc4O; Cc1c2cc(cnc2n(n1)c3ccccn3)C(=O)c4c
    cccc4O    		 (2-hydroxyphenyl)[3-methyl-1-(pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]methanone
    33515
    QGW
    ZINC000000630421    		 1 C19 H19 N O4 S InChI=1S/C19H19NO4S/c1-5-
    6-13-7-14-16(8-15(13)24-1
    2(4)21)23-11(3)17(18(14)2
    2)19-20-10(2)9-25-19/h7-9
    H,5-6H2,1-4H3;
    NVGMNXGIQPMJSN-UHFFFAOYSA-N    		 CCCc1cc2c(cc1OC(=O)C)OC(=C(C2=O)c3nc(cs3
    )C)C; CCCc1cc2C(=O)C(=C(C)Oc2cc1OC(C)=O)
    c3scc(C)n3    		 [2-methyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxidanylidene-6-propyl-chromen-7-yl] ethanoate
    33516
    QGX    		 2 C17 H13 Cl2 N3 O InChI=1S/C17H13Cl2N3O/c18
    -13-6-5-10(7-14(13)19)16(
    20)17(23)22-15-9-21-8-11-
    3-1-2-4-12(11)15/h1-9,16H
    ,20H2,(H,22,23)/t16-/m1/s
    1;
    WYMRTHFDSBYEJI-MRXNPFEDSA-N    		 Clc1ccc(cc1Cl)C(N)C(=O)Nc1cncc2ccccc21;
    N[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl
    )c3; c1ccc2c(c1)cncc2NC(=O)[C@@H](c3ccc(
    c(c3)Cl)Cl)N; c1ccc2c(c1)cncc2NC(=O)C(c3
    ccc(c(c3)Cl)Cl)N; N[C@@H](C(=O)Nc1cncc2c
    cccc12)c3ccc(Cl)c(Cl)c3    		 (2R)-2-amino-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)acetamide
    33517
    QGY
    CHEMBL5181222    		 2 C19 H16 Br N5 O2 InChI=1S/C19H16BrN5O2/c1-
    8-6-7-12(26)9(2)16(8)25-1
    7(21)13(18(22)27)15-19(25
    )23-11-5-3-4-10(20)14(11)
    24-15/h3-7,26H,21H2,1-2H3
    ,(H2,22,27);
    KZBOZXNEKFYHQT-UHFFFAOYSA-N    		 Cc1ccc(O)c(C)c1n2c(N)c(C(N)=O)c3nc4c(Br)
    cccc4nc23; Cc1ccc(c(c1n2c(c(c3c2nc4cccc(
    c4n3)Br)C(=O)N)N)C)O; NC(=O)c1c2nc3c(Br)
    cccc3nc2n(c1N)c1c(C)ccc(O)c1C    		 (1P)-2-amino-5-bromo-1-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
    33518
    QGZ
    CHEMBL4865680    		 1 C19 H17 N3 O4 S InChI=1S/C19H17N3O4S/c23-
    19(24)17-12-20-22(18(17)1
    3-9-10-13)15-6-4-5-14(11-
    15)21-27(25,26)16-7-2-1-3
    -8-16/h1-8,11-13,21H,9-10
    H2,(H,23,24);
    IDKJYWWTGIDTLE-UHFFFAOYSA-N    		 OC(=O)c1cnn(c2cccc(N[S](=O)(=O)c3ccccc3)
    c2)c1C4CC4; c1ccc(cc1)S(=O)(=O)Nc2cccc(c
    2)n3c(c(cn3)C(=O)O)C4CC4    		 5-cyclopropyl-1-[3-(phenylsulfonylamino)phenyl]pyrazole-4-carboxylic acid
    33519
    QH0    		 1 C22 H32 N4 O6 InChI=1S/C22H32N4O6/c1-15
    (2)12-19(25-22(29)32-14-1
    6-6-4-3-5-7-16)21(28)24-1
    8(9-11-26(30)31)13-17-8-1
    0-23-20(17)27/h3-7,15,17-
    19H,8-14H2,1-2H3,(H,23,27
    )(H,24,28)(H,25,29)/t17-,
    18-,19+/m1/s1;
    AHDULYSHSMKYBB-QRVBRYPASA-N    		 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]
    (CC[N+]([O-])=O)C[C@H]2CCNC2=O; CC(C)C[C
    @@H](C(=O)N[C@H](CC[N+](=O)[O-])C[C@H]1C
    CNC1=O)NC(=O)OCc2ccccc2; CC(C)CC(C(=O)NC
    (CC[N+](=O)[O-])CC1CCNC1=O)NC(=O)OCc2ccc
    cc2; CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[
    CH](CC[N+]([O-])=O)C[CH]2CCNC2=O    		 (phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-nitro-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate
    33520
    QH1    		 2 C28 H31 F2 N7 O3 S InChI=1S/C28H31F2N7O3S/c1
    -4-13-41(39,40)34-23-6-5-
    22(29)28(26(23)30)37-16-2
    1(19-14-31-17-32-15-19)27
    -24(37)7-8-25(33-27)35(3)
    20-9-11-36(12-10-20)18(2)
    38/h5-8,14-17,20,34H,4,9-
    13H2,1-3H3;
    VAUBUHYXHFOSFJ-UHFFFAOYSA-N    		 CCCS(=O)(=O)Nc1ccc(c(c1F)n2cc(c3c2ccc(n3
    )N(C)C4CCN(CC4)C(=O)C)c5cncnc5)F; CCC[S]
    (=O)(=O)Nc1ccc(F)c(n2cc(c3cncnc3)c4nc(cc
    c24)N(C)C5CCN(CC5)C(C)=O)c1F; O=C(C)N1CC
    C(CC1)N(C)c1ccc2n(cc(c3cncnc3)c2n1)c1c(F
    )ccc(NS(=O)(=O)CCC)c1F    		 N-(3-{5-[(1-acetylpiperidin-4-yl)(methyl)amino]-3-(pyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-1-yl}-2,4-difluorophenyl)propane-1-sulfonamide
    33521
    QH2
    CHEMBL4847104    		 1 C27 H23 N3 O6 S InChI=1S/C27H23N3O6S/c31-
    25(32)17-29(37(35,36)21-1
    2-5-2-6-13-21)19-10-7-11-
    20(14-19)30-26(24(16-28-3
    0)27(33)34)23-15-22(23)18
    -8-3-1-4-9-18/h1-14,16,22
    -23H,15,17H2,(H,31,32)(H,
    33,34)/t22-,23+/m1/s1;
    IWAWWUSRLVMCRW-PKTZIBPZSA-N    		 c1ccc(cc1)C2CC2c3c(cnn3c4cccc(c4)N(CC(=O
    )O)S(=O)(=O)c5ccccc5)C(=O)O; OC(=O)CN(c1
    cccc(c1)n2ncc(C(O)=O)c2[CH]3C[CH]3c4cccc
    c4)[S](=O)(=O)c5ccccc5; OC(=O)CN(c1cccc(
    c1)n2ncc(C(O)=O)c2[C@H]3C[C@@H]3c4ccccc4
    )[S](=O)(=O)c5ccccc5; c1ccc(cc1)[C@H]2C[
    C@@H]2c3c(cnn3c4cccc(c4)N(CC(=O)O)S(=O)(
    =O)c5ccccc5)C(=O)O    		 1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
    33522
    QH3
    CHEMBL1229059
    ZINC000004013992    		 1 C8 H8 Cl2 N2 S InChI=1S/C8H8Cl2N2S/c9-6-
    2-1-5(3-7(6)10)4-13-8(11)
    12/h1-3H,4H2,(H3,11,12);
    LZTCFLDZLBOLDW-UHFFFAOYSA-N    		 [H]/N=C(\N)/SCc1ccc(c(c1)Cl)Cl; NC(=N)SC
    c1ccc(Cl)c(Cl)c1; c1cc(c(cc1CSC(=N)N)Cl)
    Cl; Clc1ccc(cc1Cl)CSC(=[N@H])N    		 3,4-dichlorobenzyl carbamimidothioate
    33523
    QH4    		 1 C32 H39 N7 O2 InChI=1S/C32H39N7O2/c1-3-
    30(40)39-19-18-38(20-24(3
    9)13-15-33)31-27-14-17-37
    (29-12-6-9-23-8-4-5-11-26
    (23)29)21-28(27)34-32(35-
    31)41-22-25-10-7-16-36(25
    )2/h4-6,8-9,11-12,24-25H,
    3,7,10,13-14,16-22H2,1-2H
    3/t24-,25-/m0/s1;
    CRZFLRFKRKGUET-DQEYMECFSA-N    		 C(C#N)C1CN(CCN1C(=O)CC)c2nc(nc3CN(CCc23)
    c4c5c(ccc4)cccc5)OCC6CCCN6C; CCC(=O)N1CC
    N(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4C
    N(CCc24)c5cccc6ccccc56; CCC(=O)N1CCN(C[C
    H]1CC#N)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c
    5cccc6ccccc56; CCC(=O)N1CCN(CC1CC#N)c2c3
    c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5cccc6
    ; CCC(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)
    OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5cccc6    		 {(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
    33524
    QH5
    CHEMBL4848597    		 1 C19 H17 N7 O2 S InChI=1S/C19H17N7O2S/c27-
    29(28,16-7-2-1-3-8-16)23-
    14-5-4-6-15(11-14)26-18(1
    3-9-10-13)17(12-20-26)19-
    21-24-25-22-19/h1-8,11-13
    ,23H,9-10H2,(H,21,22,24,2
    5);
    BUPUHVMYXRJEIS-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)
    c4n[nH]nn4)C5CC5; O=[S](=O)(Nc1cccc(c1)n
    2ncc(c3n[nH]nn3)c2C4CC4)c5ccccc5    		 ~{N}-[3-[5-cyclopropyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyrazol-1-yl]phenyl]benzenesulfonamide
    33525
    QH6    		 2 C17 H12 Cl F N2 O InChI=1S/C17H12ClFN2O/c18
    -14-7-11(5-6-15(14)19)8-1
    7(22)21-16-10-20-9-12-3-1
    -2-4-13(12)16/h1-7,9-10H,
    8H2,(H,21,22);
    FVAXWBDMZWOKGB-UHFFFAOYSA-N    		 Fc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl; c1cc
    c2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F; Fc1c
    cc(cc1Cl)CC(=O)Nc1cncc2ccccc21    		 2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
    33526
    QH7    		 1 C7 H4 F3 N O2 InChI=1S/C7H4F3NO2/c8-3-1
    -2-4(9)6(10)5(3)7(12)11-1
    3/h1-2,13H,(H,11,12);
    YFACAFBGONHFNI-UHFFFAOYSA-N    		 c1cc(c(c(c1F)C(=O)NO)F)F; ONC(=O)c1c(F)c
    cc(F)c1F; Fc1c(C(=O)NO)c(F)ccc1F    		 2,3,6-trifluoro-N-hydroxybenzamide
    33527
    QH8
    CHEMBL4872361    		 1 C25 H27 N3 O6 S InChI=1S/C25H27N3O6S/c1-2
    -3-5-17-8-12-21(13-9-17)3
    5(33,34)27(16-23(29)30)19
    -6-4-7-20(14-19)28-24(18-
    10-11-18)22(15-26-28)25(3
    1)32/h4,6-9,12-15,18H,2-3
    ,5,10-11,16H2,1H3,(H,29,3
    0)(H,31,32);
    BRCQFIYBTBPQSU-UHFFFAOYSA-N    		 CCCCc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2cccc(
    c2)n3c(c(cn3)C(=O)O)C4CC4; CCCCc1ccc(cc1
    )[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(
    O)=O)c3C4CC4    		 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
    33528
    QH9    		 2 C27 H21 N5 O2 InChI=1S/C27H21N5O2/c1-4-
    7-32(2)27(33)21-8-18(13-2
    9-14-21)20-10-23-24(16-31
    -26(23)30-15-20)22-9-19-1
    2-28-6-5-17(19)11-25(22)3
    4-3/h1,5-6,8-16H,7H2,2-3H
    3,(H,30,31);
    QXTMJRCMHUDTRX-UHFFFAOYSA-N    		 COc1cc2ccncc2cc1c3c[nH]c4ncc(cc34)c5cncc
    (c5)C(=O)N(C)CC#C; CN(CC#C)C(=O)c1cc(cnc
    1)c2cc3c(c[nH]c3nc2)c4cc5cnccc5cc4OC    		 5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide
    33529
    QHA
    CHEMBL3426613
    ZINC000263620645    		 2 C32 H41 F N4 O9 S InChI=1S/C32H41FN4O9S/c1-
    19(2)14-37(47(40,41)22-10
    -11-23-26(13-22)45-31(34-
    4)35-23)15-25(38)24(12-21
    -8-6-5-7-9-21)36-32(39)46
    -28-18-44-30-29(28)27(17-
    43-30)42-16-20(3)33/h5-11
    ,13,19,24-25,27-30,38H,3,
    12,14-18H2,1-2,4H3,(H,34,
    35)(H,36,39)/t24-,25+,27-
    ,28-,29-,30+/m0/s1;
    KIRATFTWNBTKGN-CFUDKJTHSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(
    CO3)OCC(=C)F)O)S(=O)(=O)c4ccc5c(c4)oc(n5
    )NC; O=S(=O)(c2cc1oc(nc1cc2)NC)N(CC(C)C)
    CC(O)C(NC(=O)OC3C4C(OCC(\F)=C)COC4OC3)Cc
    5ccccc5; CC(C)CN(C[C@H]([C@H](Cc1ccccc1)
    NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)OC
    C(=C)F)O)S(=O)(=O)c4ccc5c(c4)oc(n5)NC; C
    Nc1oc2cc(ccc2n1)[S](=O)(=O)N(CC(C)C)C[CH
    ](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OC
    [CH](OCC(F)=C)[CH]45; CNc1oc2cc(ccc2n1)[
    S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3cc
    ccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](OCC(F)
    =C)[C@@H]45    		 (3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    33530
    QHB
    CHEMBL4879253    		 1 C7 H7 N3 O InChI=1S/C7H7N3O/c1-11-6-
    4-2-3-5-7(6)9-10-8-5/h2-4
    H,1H3,(H,8,9,10);
    BFBZLCUTOUZMLJ-UHFFFAOYSA-N    		 COc1cccc2nn[nH]c12; COc1cccc2c1[nH]nn2 7-methoxy-1~{H}-benzotriazole
    33531
    QHC
    ZINC000205717139    		 10 C18 H18 Cl F N2 O InChI=1S/C18H18ClFN2O/c1-
    2-18(23)22-17-5-3-4-12-13
    (9-21-10-14(12)17)11-6-7-
    15(19)16(20)8-11/h6-10,17
    H,2-5H2,1H3,(H,22,23)/t17
    -/m1/s1;
    BTXHAHICPWSTRI-QGZVFWFLSA-N    		 c1(cc(ccc1Cl)c2cncc3c2CCCC3NC(CC)=O)F; C
    CC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(c(c3)F)C
    l; CCC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(Cl)c
    (F)c3; CCC(=O)NC1CCCc2c1cncc2c3ccc(c(c3)
    F)Cl; CCC(=O)N[CH]1CCCc2c1cncc2c3ccc(Cl)
    c(F)c3    		 N-[(8R)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
    33532
    QHD    		 0 C27 H45 N7 O26 P4 S InChI=1S/C27H45N7O26P4S/c
    1-25(2,19(39)22(40)30-4-3
    -14(35)29-5-6-65-27(44,59
    -62(48,49)50)9-26(43,24(4
    1)42)7-15(36)37)10-56-64(
    53,54)60-63(51,52)55-8-13
    -18(58-61(45,46)47)17(38)
    23(57-13)34-12-33-16-20(2
    8)31-11-32-21(16)34/h11-1
    3,17-19,23,38-39,43-44H,3
    -10H2,1-2H3,(H,29,35)(H,3
    0,40)(H,36,37)(H,41,42)(H
    ,51,52)(H,53,54)(H2,28,31
    ,32)(H2,45,46,47)(H2,48,4
    9,50)/t13-,17+,18+,19+,23
    +,26-,27-/m1/s1;
    WLGRKVYLUOHKDZ-FFSCMCGBSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C
    @@H]([C@@H](O)[C@H]1O[P](O)(O)=O)n2cnc3c
    (N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@
    ](O)(C[C@](O)(CC(O)=O)C(O)=O)O[P](O)(O)=
    O; CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@
    @H]([C@@H]([C@H](O1)n2cnc3c2ncnc3N)O)OP(
    =O)(O)O)[C@H](C(=O)NCCC(=O)NCCS[C@](C[C@
    ](CC(=O)O)(C(=O)O)O)(O)OP(=O)(O)O)O; CC(
    C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([
    CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
    )[CH](O)C(=O)NCCC(=O)NCCS[C](O)(C[C](O)(
    CC(O)=O)C(O)=O)O[P](O)(O)=O; CC(C)(COP(=
    O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3
    N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(CC(C
    C(=O)O)(C(=O)O)O)(O)OP(=O)(O)O)O    		 (2~{R})-2-[(2~{R})-2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxidanyl-2-phosphonooxy-ethyl]-2-oxidanyl-butanedioic acid
    33533
    QHE
    CHEMBL5218482    		 1 C12 H11 N3 S InChI=1S/C12H11N3S/c1-2-1
    1-13-14-12-15(11)10(8-16-
    12)9-6-4-3-5-7-9/h3-8H,2H
    2,1H3;
    FMUKRZNURPLEIQ-UHFFFAOYSA-N    		 CCc1nnc2scc(n12)c3ccccc3; CCc1nnc2n1c(cs
    2)c3ccccc3    		 3-ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
    33534
    QHF
    CHEMBL1615187
    ZINC000064744200    		 2 C23 H34 F N5 O5 S InChI=1S/C23H34FN5O5S/c1-
    16(22-25-12-20(24)13-26-2
    2)11-23(4,29(31)15-30)14-
    35(32,33)28-9-7-19(8-10-2
    8)5-6-21-17(2)27-34-18(21
    )3/h12-13,15-16,19,31H,5-
    11,14H2,1-4H3/t16-,23-/m0
    /s1;
    UAGAABCJKYADIR-HJPURHCSSA-N    		 Fc1cnc(nc1)C(C)CC(N(O)C=O)(C)CS(=O)(=O)N
    3CCC(CCc2c(onc2C)C)CC3; C[C@@H](C[C@@](C
    )(C[S](=O)(=O)N1CC[C@@H](CC1)CCc2c(C)onc
    2C)N(O)C=O)c3ncc(F)cn3; Cc1c(c(on1)C)CCC
    2CCN(CC2)S(=O)(=O)CC(C)(CC(C)c3ncc(cn3)F
    )N(C=O)O; Cc1c(c(on1)C)CCC2CCN(CC2)S(=O)
    (=O)C[C@](C)(C[C@H](C)c3ncc(cn3)F)N(C=O)
    O; C[CH](C[C](C)(C[S](=O)(=O)N1CC[CH](CC
    1)CCc2c(C)onc2C)N(O)C=O)c3ncc(F)cn3    		 N-[(2S,4S)-1-({4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide
    33535
    QHG
    CHEMBL3775824
    ZINC000263620903    		 1 C22 H25 N O3 InChI=1S/C22H25NO3/c1-15(
    2)14-23-12-11-18-13-19(24
    )8-9-20(18)22(23)17-6-3-1
    6(4-7-17)5-10-21(25)26/h3
    -10,13,15,22,24H,11-12,14
    H2,1-2H3,(H,25,26)/b10-5+
    /t22-/m1/s1;
    PRJBEVDNTURUGU-YHEXHBFFSA-N    		 CC(C)CN1CCc2cc(O)ccc2[C@H]1c3ccc(\C=C\C(
    O)=O)cc3; CC(C)CN1CCc2cc(ccc2C1c3ccc(cc3
    )C=CC(=O)O)O; CC(C)CN1CCc2cc(ccc2[C@H]1c
    3ccc(cc3)/C=C/C(=O)O)O; CC(C)CN1CCc2cc(O
    )ccc2[CH]1c3ccc(C=CC(O)=O)cc3    		 (E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID
    33536
    QHH    		 1 C28 H37 N3 O3 InChI=1S/C28H37N3O3/c1-2-
    3-10-23-12-6-15-30(23)27(
    32)22-9-4-7-20(16-22)21-8
    -5-11-24(17-21)31-26(19-1
    3-14-19)25(18-29-31)28(33
    )34/h5,8,11,17-20,22-23H,
    2-4,6-7,9-10,12-16H2,1H3,
    (H,33,34)/t20-,22+,23+/m1
    /s1;
    UHBPMQISVQNVGD-PUHATCMVSA-N    		 CCCC[C@H]1CCCN1C(=O)[C@H]2CCC[C@H](C2)c3
    cccc(c3)n4c(c(cn4)C(=O)O)C5CC5; CCCC[CH]
    1CCCN1C(=O)[CH]2CCC[CH](C2)c3cccc(c3)n4n
    cc(C(O)=O)c4C5CC5; CCCC[C@H]1CCCN1C(=O)[
    C@H]2CCC[C@H](C2)c3cccc(c3)n4ncc(C(O)=O)
    c4C5CC5; CCCCC1CCCN1C(=O)C2CCCC(C2)c3ccc
    c(c3)n4c(c(cn4)C(=O)O)C5CC5    		 1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
    33537
    QHI    		 2 C19 H14 Cl2 N2 O2 InChI=1S/C19H14Cl2N2O2/c2
    0-12-7-15-14(5-6-25-18(15
    )16(21)8-12)19(24)23-17-1
    0-22-9-11-3-1-2-4-13(11)1
    7/h1-4,7-10,14H,5-6H2,(H,
    23,24)/t14-/m1/s1;
    UETIOCMJDODDEB-CQSZACIVSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(cc4Cl)
    Cl; Clc1cc(Cl)c2OCC[C@@H](C(=O)Nc3cncc4c
    cccc34)c2c1; Clc1cc(Cl)c2OCCC(c2c1)C(=O)
    Nc1cncc2ccccc21; c1ccc2c(c1)cncc2NC(=O)[
    C@@H]3CCOc4c3cc(cc4Cl)Cl; Clc1cc(Cl)c2OC
    C[CH](C(=O)Nc3cncc4ccccc34)c2c1    		 (4R)-6,8-dichloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33538
    QHJ
    CHEMBL5085781    		 4 C42 H46 Cl N3 O6 S InChI=1S/C42H46ClN3O6S/c1
    -29-11-13-30(14-12-29)24-
    46(42(50)44-39(41(48)49)2
    8-53(51,52)27-31-7-3-2-4-
    8-31)40(47)34-15-16-35-25
    -45(22-21-33(35)23-34)26-
    36-9-5-6-10-38(36)32-17-1
    9-37(43)20-18-32/h5-6,9-2
    0,23,31,39H,2-4,7-8,21-22
    ,24-28H2,1H3,(H,44,50)(H,
    48,49)/t39-/m0/s1;
    GZCIVAADWCIZJC-KDXMTYKHSA-N    		 Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CC
    CCC2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5cccc
    c5c6ccc(Cl)cc6)cc1; Cc1ccc(cc1)CN(C(=O)c
    2ccc3c(c2)CCN(C3)Cc4ccccc4c5ccc(cc5)Cl)C
    (=O)NC(CS(=O)(=O)CC6CCCCC6)C(=O)O; Cc1cc
    c(cc1)CN(C(=O)c2ccc3c(c2)CCN(C3)Cc4ccccc
    4c5ccc(cc5)Cl)C(=O)N[C@@H](CS(=O)(=O)CC6
    CCCCC6)C(=O)O; Cc1ccc(CN(C(=O)N[CH](C[S]
    (=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc4CN(C
    Cc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1; N(C(c4c
    c3c(CN(Cc2c(c1ccc(cc1)Cl)cccc2)CC3)cc4)=
    O)(Cc5ccc(cc5)C)C(=O)NC(CS(=O)(=O)CC6CCC
    CC6)C(O)=O    		 (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
    33539
    QHK
    CHEMBL4849150    		 1 C21 H19 N3 O6 S InChI=1S/C21H19N3O6S/c25-
    19(26)13-23(31(29,30)17-7
    -2-1-3-8-17)15-5-4-6-16(1
    1-15)24-20(14-9-10-14)18(
    12-22-24)21(27)28/h1-8,11
    -12,14H,9-10,13H2,(H,25,2
    6)(H,27,28);
    RBAUECSGJHSFDC-UHFFFAOYSA-N    		 OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2C3CC3)
    [S](=O)(=O)c4ccccc4; c1ccc(cc1)S(=O)(=O)
    N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4C
    C4    		 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid
    33540
    QHL    		 0 C39 H21 N13 Ru InChI=1S/C19H9N5.2C10H6N4
    .Ru/c20-10-11-5-6-14-15(9
    -11)24-19-13-4-2-8-22-17(
    13)16-12(18(19)23-14)3-1-
    7-21-16;2*1-2-8-10(14-6-4
    -12-8)9-7(1)11-3-5-13-9;/
    h1-9H;2*1-6H;/q;;;+6;
    HNFPSJMHTKCUIN-UHFFFAOYSA-N    		 c1cc2c3c(c4ccc[n+]5c4c2[n+](c1)[Ru]567([
    n+]8ccnc9c8c1[n+]6ccnc1cc9)[n+]1ccnc2c1c
    1[n+]7ccnc1cc2)nc1cc(ccc1n3)C#N; N#Cc1cc
    c2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+
    ]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12
    ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1    		 delta-[Ru(tap2-dppz-CN)]2+;
    Cyano-derivative of Ruthenium-dipyridophenazine
    33541
    QHM
    CHEMBL22077
    DB14061
    ZINC000003830916    		 3 C20 H24 N2 O2 S InChI=1S/C20H24N2O2S/c1-3
    -22(4-2)12-11-21-16-10-9-
    14(13-23)20-18(16)19(24)1
    5-7-5-6-8-17(15)25-20/h5-
    10,21,23H,3-4,11-13H2,1-2
    H3;
    MFZWMTSUNYWVBU-UHFFFAOYSA-N    		 CCN(CC)CCNc1ccc(c2c1C(=O)c3ccccc3S2)CO;
    N(CCN(CC)CC)c2c3C(c1ccccc1Sc3c(cc2)CO)=O
    ; CCN(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12    		 hycanthone;
    1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one
    33542
    QHN
    CHEMBL4867889
    ZINC000012879700    		 1 C13 H12 N2 O2 InChI=1S/C13H12N2O2/c16-1
    3(17)11-8-14-15(12(11)9-6
    -7-9)10-4-2-1-3-5-10/h1-5
    ,8-9H,6-7H2,(H,16,17);
    GOFLYUKBUGVGJT-UHFFFAOYSA-N    		 OC(=O)c1cnn(c2ccccc2)c1C3CC3; c1ccc(cc1)
    n2c(c(cn2)C(=O)O)C3CC3    		 5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid
    33543
    QHO    		 2 C7 H4 F3 N O2 InChI=1S/C7H4F3NO2/c8-3-1
    -4(7(12)11-13)6(10)5(9)2-
    3/h1-2,13H,(H,11,12);
    KNGFWHCRGOZPON-UHFFFAOYSA-N    		 c1c(cc(c(c1C(=O)NO)F)F)F; Fc1c(cc(F)cc1F
    )C(=O)NO; ONC(=O)c1cc(F)cc(F)c1F    		 2,3,5-trifluoro-N-hydroxybenzamide
    33544
    QHP    		 14 C36 H40 N2 O6 S InChI=1S/C36H40N2O6S/c1-2
    4-7-9-25(10-8-24)21-38(33
    (39)31-13-11-30(12-14-31)
    29-5-3-2-4-6-29)35(42)37-
    32(34(40)41)22-45(43,44)2
    3-36-18-26-15-27(19-36)17
    -28(16-26)20-36/h2-14,26-
    28,32H,15-23H2,1H3,(H,37,
    42)(H,40,41)/t26-,27+,28-
    ,32-,36-/m0/s1;
    OTELSGJQZGOPCK-MGSXHQMGSA-N    		 Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(
    =O)NC(CS(=O)(=O)CC45CC6CC(C4)CC(C6)C5)C(
    =O)O; Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)C
    C23CC4CC(CC(C4)C2)C3)C(O)=O)C(=O)c5ccc(c
    c5)c6ccccc6)cc1; Cc1ccc(cc1)CN(C(=O)c2cc
    c(cc2)c3ccccc3)C(=O)N[C@@H](CS(=O)(=O)CC
    45CC6CC(C4)CC(C6)C5)C(=O)O; Cc1ccc(CN(C(
    =O)N[C@@H](C[S](=O)(=O)CC23CC4CC(CC(C4)C
    2)C3)C(O)=O)C(=O)c5ccc(cc5)c6ccccc6)cc1;
    c6ccc(c5ccc(C(N(C(=O)NC(CS(CC23CC1CC(CC
    (C1)C2)C3)(=O)=O)C(O)=O)Cc4ccc(C)cc4)=O)
    cc5)cc6    		 (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid
    33545
    QHQ
    CHEMBL4847787    		 1 C22 H21 N3 O7 S InChI=1S/C22H21N3O7S/c1-3
    2-17-6-3-7-18(11-17)33(30
    ,31)24(13-20(26)27)15-4-2
    -5-16(10-15)25-21(14-8-9-
    14)19(12-23-25)22(28)29/h
    2-7,10-12,14H,8-9,13H2,1H
    3,(H,26,27)(H,28,29);
    IKOZRUPTCUYLEM-UHFFFAOYSA-N    		 COc1cccc(c1)S(=O)(=O)N(CC(=O)O)c2cccc(c2
    )n3c(c(cn3)C(=O)O)C4CC4; COc1cccc(c1)[S]
    (=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O
    )c3C4CC4    		 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
    33546
    QHR    		 3 C37 H32 N4 O4 InChI=1S/C37H32N4O4/c1-23
    -34(32(40-41(23)2)22-45-2
    7-16-15-24-17-18-38-21-26
    (24)20-27)31-12-6-11-29-3
    0(36(37(42)43)39-35(29)31
    )13-7-19-44-33-14-5-9-25-
    8-3-4-10-28(25)33/h3-6,8-
    12,14-18,20-21,39H,7,13,1
    9,22H2,1-2H3,(H,42,43);
    AESVOHYVDHPIND-UHFFFAOYSA-N    		 Cn1nc(COc2ccc3ccncc3c2)c(c1C)c4cccc5c(CC
    COc6cccc7ccccc67)c([nH]c45)C(O)=O; Cc1c(
    c(nn1C)COc2ccc3ccncc3c2)c4cccc5c4[nH]c(c
    5CCCOc6cccc7c6cccc7)C(=O)O    		 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
    33547
    QHS
    CHEMBL5080415    		 15 C32 H36 N2 O6 S InChI=1S/C32H36N2O6S/c1-2
    3-12-14-24(15-13-23)20-34
    (30(35)28-18-16-27(17-19-
    28)26-10-6-3-7-11-26)32(3
    8)33-29(31(36)37)22-41(39
    ,40)21-25-8-4-2-5-9-25/h3
    ,6-7,10-19,25,29H,2,4-5,8
    -9,20-22H2,1H3,(H,33,38)(
    H,36,37)/t29-/m0/s1;
    TZBNSZNCLWFKOH-LJAQVGFWSA-N    		 Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CC
    CCC2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1;
    Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C
    (=O)NC(CS(=O)(=O)CC4CCCCC4)C(=O)O; Cc1cc
    c(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)N[
    C@@H](CS(=O)(=O)CC4CCCCC4)C(=O)O; Cc1ccc
    (CN(C(=O)N[CH](C[S](=O)(=O)CC2CCCCC2)C(O
    )=O)C(=O)c3ccc(cc3)c4ccccc4)cc1; N(C(CS(
    CC1CCCCC1)(=O)=O)C(O)=O)C(=O)N(C(c2ccc(c
    c2)c3ccccc3)=O)Cc4ccc(cc4)C    		 (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
    33548
    QHT
    CHEMBL4860409    		 1 C23 H25 N3 O4 S InChI=1S/C23H25N3O4S/c1-1
    3-10-14(2)16(4)22(15(13)3
    )31(29,30)25-18-6-5-7-19(
    11-18)26-21(17-8-9-17)20(
    12-24-26)23(27)28/h5-7,10
    -12,17,25H,8-9H2,1-4H3,(H
    ,27,28);
    YMEVYPWCRCGXAH-UHFFFAOYSA-N    		 Cc1cc(c(c(c1C)S(=O)(=O)Nc2cccc(c2)n3c(c(
    cn3)C(=O)O)C4CC4)C)C; Cc1cc(C)c(C)c(c1C)
    [S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4C
    C4    		 5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
    33549
    QHU    		 1 C19 H14 Cl2 N2 O2 InChI=1S/C19H14Cl2N2O2/c2
    0-15-7-14-13(5-6-25-18(14
    )8-16(15)21)19(24)23-17-1
    0-22-9-11-3-1-2-4-12(11)1
    7/h1-4,7-10,13H,5-6H2,(H,
    23,24)/t13-/m1/s1;
    ATZNGVMHQNZVPP-CYBMUJFWSA-N    		 c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c
    (c4)Cl)Cl; Clc1cc2c(cc1Cl)OCCC2C(=O)Nc1c
    ncc2ccccc21; Clc1cc2OCC[CH](C(=O)Nc3cncc
    4ccccc34)c2cc1Cl; Clc1cc2OCC[C@@H](C(=O)
    Nc3cncc4ccccc34)c2cc1Cl; c1ccc2c(c1)cncc
    2NC(=O)C3CCOc4c3cc(c(c4)Cl)Cl    		 (4R)-6,7-dichloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33550
    QHV
    CHEMBL5090500    		 3 C44 H37 Cl N2 O4 S InChI=1S/C44H37ClN2O4S/c1
    -30-14-16-31(17-15-30)27-
    47(44(51)46-41(43(49)50)2
    9-52-28-32-8-3-2-4-9-32)4
    2(48)35-20-18-33(19-21-35
    )36-10-7-11-37(26-36)40-1
    3-6-5-12-39(40)34-22-24-3
    8(45)25-23-34/h2-26,41H,2
    7-29H2,1H3,(H,46,51)(H,49
    ,50)/t41-/m0/s1;
    COHZWEMEHOCPAK-RWYGWLOXSA-N    		 Cc1ccc(CN(C(=O)N[CH](CSCc2ccccc2)C(O)=O)
    C(=O)c3ccc(cc3)c4cccc(c4)c5ccccc5c6ccc(C
    l)cc6)cc1; Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)
    c3cccc(c3)c4ccccc4c5ccc(cc5)Cl)C(=O)NC(C
    SCc6ccccc6)C(=O)O; Cc1ccc(CN(C(=O)N[C@@H
    ](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4cc
    cc(c4)c5ccccc5c6ccc(Cl)cc6)cc1; N(C(C(O)
    =O)CSCc1ccccc1)C(N(C(c5ccc(c4cc(c3ccccc3
    c2ccc(Cl)cc2)ccc4)cc5)=O)Cc6ccc(cc6)C)=O
    ; Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3cccc(c3
    )c4ccccc4c5ccc(cc5)Cl)C(=O)N[C@@H](CSCc6
    ccccc6)C(=O)O    		 (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
    33551
    QHW
    CHEMBL4868608    		 1 C25 H27 N3 O6 S InChI=1S/C25H27N3O6S/c1-1
    4-10-15(2)17(4)24(16(14)3
    )35(33,34)27(13-22(29)30)
    19-6-5-7-20(11-19)28-23(1
    8-8-9-18)21(12-26-28)25(3
    1)32/h5-7,10-12,18H,8-9,1
    3H2,1-4H3,(H,29,30)(H,31,
    32);
    SAPJYRTVXRKYMQ-UHFFFAOYSA-N    		 Cc1cc(c(c(c1C)S(=O)(=O)N(CC(=O)O)c2cccc(
    c2)n3c(c(cn3)C(=O)O)C4CC4)C)C; Cc1cc(C)c
    (C)c(c1C)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)
    n3ncc(C(O)=O)c3C4CC4    		 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
    33552
    QHX    		 2 C7 H5 F2 N O2 InChI=1S/C7H5F2NO2/c8-5-1
    -4(7(11)10-12)2-6(9)3-5/h
    1-3,12H,(H,10,11);
    HIJCVQNNEDULLG-UHFFFAOYSA-N    		 ONC(=O)c1cc(F)cc(F)c1; c1c(cc(cc1F)F)C(=
    O)NO; Fc1cc(cc(F)c1)C(=O)NO    		 3,5-difluoro-N-hydroxybenzamide
    33553
    QHY    		 4 C21 H28 N6 O3 InChI=1S/C21H28N6O3/c1-2-
    30-18-6-4-3-5-17(18)25-11
    -13-27(14-12-25)21-23-15-
    22-20(24-21)26-9-7-16(8-1
    0-26)19(28)29/h3-6,15-16H
    ,2,7-14H2,1H3,(H,28,29);
    MFDIQEKYAZCUMU-UHFFFAOYSA-N    		 CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4
    )C(=O)O; CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)
    N4CCC(CC4)C(O)=O; c1cc(c(cc1)N2CCN(CC2)c
    3ncnc(n3)N4CCC(CC4)C(O)=O)OCC    		 1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid
    33554
    QHZ
    CHEMBL4860934    		 1 C28 H25 N3 O7 S InChI=1S/C28H25N3O7S/c1-3
    8-21-11-6-12-22(14-21)39(
    36,37)30(17-26(32)33)19-9
    -5-10-20(13-19)31-27(25(1
    6-29-31)28(34)35)24-15-23
    (24)18-7-3-2-4-8-18/h2-14
    ,16,23-24H,15,17H2,1H3,(H
    ,32,33)(H,34,35)/t23-,24+
    /m1/s1;
    BLJRYRIUUYNZFT-RPWUZVMVSA-N    		 COc1cccc(c1)S(=O)(=O)N(CC(=O)O)c2cccc(c2
    )n3c(c(cn3)C(=O)O)[C@H]4C[C@@H]4c5ccccc5
    ; COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2ccc
    c(c2)n3ncc(C(O)=O)c3[C@H]4C[C@@H]4c5cccc
    c5; COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2c
    ccc(c2)n3ncc(C(O)=O)c3[CH]4C[CH]4c5ccccc
    5; COc1cccc(c1)S(=O)(=O)N(CC(=O)O)c2cccc
    (c2)n3c(c(cn3)C(=O)O)C4CC4c5ccccc5    		 1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
    33555
    QI0
    CHEMBL3681419
    DB11877
    ZINC000145814743    		 10 C21 H20 F N3 O5 S InChI=1S/C21H20FN3O5S/c1-
    14-18(20(24-30-14)15-2-5-
    17(22)6-3-15)13-29-19-7-4
    -16(12-23-19)21(26)25-8-1
    0-31(27,28)11-9-25/h2-7,1
    2H,8-11,13H2,1H3;
    VCGRFBXVSFAGGA-UHFFFAOYSA-N    		 Cc1c(c(no1)c2ccc(cc2)F)COc3ccc(cn3)C(=O)
    N4CCS(=O)(=O)CC4; Cc1onc(c1COc2ccc(cn2)C
    (=O)N3CC[S](=O)(=O)CC3)c4ccc(F)cc4    		 Basmisanil;
    [1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
    33556
    QI1
    ZINC000066166408    		 1 C18 H20 Cl2 N2 O2 InChI=1S/C18H20Cl2N2O2/c1
    9-16-7-3-14(4-8-16)12-22(
    11-1-2-18(23)21-24)13-15-
    5-9-17(20)10-6-15/h3-10,2
    4H,1-2,11-13H2,(H,21,23);
    DFRQCUSEVBJDPJ-UHFFFAOYSA-N    		 ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2;
    Clc1ccc(cc1)CN(Cc2ccc(Cl)cc2)CCCC(=O)NO
    ; c1cc(ccc1CN(CCCC(=O)NO)Cc2ccc(cc2)Cl)C
    l    		 4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide
    33557
    QI2
    CHEMBL1271003
    ZINC000064528058    		 1 C24 H32 F2 N2 O3 InChI=1S/C24H32F2N2O3/c1-
    17-15-18(6-11-22(17)26)5-
    4-13-28(2)14-12-20(24(29)
    27-30)16-23(31-3)19-7-9-2
    1(25)10-8-19/h6-11,15,20,
    23,30H,4-5,12-14,16H2,1-3
    H3,(H,27,29)/t20-,23+/m0/
    s1;
    VNXRIINFDPLDNI-NZQKXSOJSA-N    		 Cc1cc(ccc1F)CCCN(C)CCC(CC(c2ccc(cc2)F)OC
    )C(=O)NO; Cc1cc(ccc1F)CCC[N@](C)CC[C@@H]
    (C[C@H](c2ccc(cc2)F)OC)C(=O)NO; CO[CH](C
    [CH](CCN(C)CCCc1ccc(F)c(C)c1)C(=O)NO)c2c
    cc(F)cc2; CO[C@H](C[C@H](CCN(C)CCCc1ccc(
    F)c(C)c1)C(=O)NO)c2ccc(F)cc2; Fc1ccc(cc1
    C)CCCN(CCC(C(=O)NO)CC(OC)c2ccc(F)cc2)C    		 (2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide
    33558
    QI3
    CHEMBL1738870
    ZINC000066166409    		 1 C17 H16 Cl2 N2 O5 S InChI=1S/C17H16Cl2N2O5S/c
    18-11-1-5-13(6-2-11)26-14
    -9-16(17(22)20-23)21(10-1
    4)27(24,25)15-7-3-12(19)4
    -8-15/h1-8,14,16,23H,9-10
    H2,(H,20,22)/t14-,16+/m1/
    s1;
    WCAWLFZGKDGOEI-ZBFHGGJFSA-N    		 ONC(=O)[CH]1C[CH](CN1[S](=O)(=O)c2ccc(Cl
    )cc2)Oc3ccc(Cl)cc3; c1cc(ccc1OC2CC(N(C2)
    S(=O)(=O)c3ccc(cc3)Cl)C(=O)NO)Cl; ONC(=O
    )[C@@H]1C[C@H](CN1[S](=O)(=O)c2ccc(Cl)cc
    2)Oc3ccc(Cl)cc3; O=S(=O)(c1ccc(Cl)cc1)N3
    C(C(=O)NO)CC(Oc2ccc(Cl)cc2)C3; c1cc(ccc1
    O[C@@H]2C[C@H](N(C2)S(=O)(=O)c3ccc(cc3)C
    l)C(=O)NO)Cl    		 (4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N-hydroxy-L-prolinamide
    33559
    QI4    		 2 C18 H14 Cl2 N2 O InChI=1S/C18H14Cl2N2O/c1-
    11(12-6-7-15(19)16(20)8-1
    2)18(23)22-17-10-21-9-13-
    4-2-3-5-14(13)17/h2-11H,1
    H3,(H,22,23)/t11-/m0/s1;
    MTMXPPBZDNZMGK-NSHDSACASA-N    		 C[C@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(C
    l)c3; CC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c
    2cccc3; C[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc
    2cncc3c2cccc3; C[CH](C(=O)Nc1cncc2ccccc1
    2)c3ccc(Cl)c(Cl)c3; Clc1ccc(cc1Cl)C(C)C(
    =O)Nc1cncc2ccccc21    		 (2S)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)propanamide
    33560
    QI5    		 2 C7 H2 F5 N O2 InChI=1S/C7H2F5NO2/c8-2-1
    (7(14)13-15)3(9)5(11)6(12
    )4(2)10/h15H,(H,13,14);
    MANBOMDQSILBJG-UHFFFAOYSA-N    		 c1(c(c(c(c(c1F)F)F)F)F)C(=O)NO; ONC(=O)c
    1c(F)c(F)c(F)c(F)c1F; Fc1c(c(F)c(F)c(F)c
    1F)C(=O)NO    		 2,3,4,5,6-pentafluoro-N-hydroxybenzamide
    33561
    QI6    		 2 C10 H8 N4 InChI=1S/C10H8N4/c11-10-8
    -4-2-1-3-7(8)9-5-6-12-14(
    9)13-10/h1-6H,(H2,11,13);
    VOLKDTKFDOIYJN-UHFFFAOYSA-N    		 c1ccc2c(c1)c3ccnn3nc2N; Nc1nn2nccc2c3ccc
    cc13    		 pyrazolo[5,1-a]phthalazin-6-amine
    33562
    QI7    		 2 C23 H20 Cl N5 O InChI=1S/C23H20ClN5O/c24-
    16-5-6-21-19(11-16)18(7-1
    0-29(21)14-22-26-8-9-27-2
    2)23(30)28-20-13-25-12-15
    -3-1-2-4-17(15)20/h1-6,8-
    9,11-13,18H,7,10,14H2,(H,
    26,27)(H,28,30)/t18-/m1/s
    1;
    ALSINHANKODPSI-GOSISDBHSA-N    		 Clc1ccc2c(c1)C(CCN2Cc1ncc[NH]1)C(=O)Nc1c
    ncc2ccccc21; c1ccc2c(c1)cncc2NC(=O)C3CCN
    (c4c3cc(cc4)Cl)Cc5[nH]ccn5; c1ccc2c(c1)c
    ncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[n
    H]ccn5; Clc1ccc2N(CC[CH](C(=O)Nc3cncc4cc
    ccc34)c2c1)Cc5[nH]ccn5; Clc1ccc2N(CC[C@@
    H](C(=O)Nc3cncc4ccccc34)c2c1)Cc5[nH]ccn5    		 (4R)-6-chloro-1-[(1H-imidazol-2-yl)methyl]-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
    33563
    QI8    		 2 C7 H3 F4 N O2 InChI=1S/C7H3F4NO2/c8-2-1
    -3(9)6(11)4(5(2)10)7(13)1
    2-14/h1,14H,(H,12,13);
    SOMUBBZQEJMTQV-UHFFFAOYSA-N    		 c1c(c(c(c(c1F)F)C(=O)NO)F)F; ONC(=O)c1c(
    F)c(F)cc(F)c1F; Fc1c(C(=O)NO)c(F)c(F)cc1
    F    		 2,3,5,6-tetrafluoro-N-hydroxybenzamide
    33564
    QI9
    CHEMBL170
    DB00468
    ZINC000003831404    		 11 C20 H24 N2 O2 InChI=1S/C20H24N2O2/c1-3-
    13-12-22-9-7-14(13)10-19(
    22)20(23)16-6-8-21-18-5-4
    -15(24-2)11-17(16)18/h3-6
    ,8,11,13-14,19-20,23H,1,7
    ,9-10,12H2,2H3/t13-,14-,1
    9-,20+/m0/s1;
    LOUPRKONTZGTKE-WZBLMQSHSA-N    		 COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O;
    COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC
    [N@]3C[C@@H]4C=C)c2c1; COc1ccc2c(c1)c(cc
    n2)[C@H]([C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C
    =C)O; COc1ccc2nccc([CH](O)[CH]3C[CH]4CC[
    N]3C[CH]4C=C)c2c1; O(c4cc1c(nccc1C(O)C2N
    3CCC(C2)C(/C=C)C3)cc4)C    		 Quinine;
    (3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol
    33565
    QIA
    CHEMBL5288779    		 2 C19 H14 N4 O2 InChI=1S/C19H14N4O2/c24-1
    9(25)13-6-7-14-15-10-20-1
    1-22-17(15)18(23-16(14)8-
    13)21-9-12-4-2-1-3-5-12/h
    1-8,10-11H,9H2,(H,21,23)(
    H,24,25);
    HEVVNKYNJCSHFA-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2c3c(cncn3)c4ccc(cc4n2)C(=O
    )O; OC(=O)c1ccc2c(c1)nc(NCc3ccccc3)c4ncn
    cc24    		 5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
    33566
    QIB    		 2 C19 H15 Cl N2 O3 InChI=1S/C19H15ClN2O3/c20
    -13-5-6-17-15(9-13)19(24,
    7-8-25-17)18(23)22-16-11-
    21-10-12-3-1-2-4-14(12)16
    /h1-6,9-11,24H,7-8H2,(H,2
    2,23)/t19-/m0/s1;
    QFIUTQBIZOZBNY-IBGZPJMESA-N    		 c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)C
    l)O; c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c
    3cc(cc4)Cl)O; Clc1ccc2OCCC(O)(c2c1)C(=O)
    Nc1cncc2ccccc21; O[C]1(CCOc2ccc(Cl)cc12)
    C(=O)Nc3cncc4ccccc34; O[C@]1(CCOc2ccc(Cl
    )cc12)C(=O)Nc3cncc4ccccc34    		 (4S)-6-chloro-4-hydroxy-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33567
    QIC
    CHEMBL465398
    ZINC000100009542    		 10 C7 H12 O6 InChI=1S/C7H12O6/c8-3-1-7
    (13,6(11)12)2-4(9)5(3)10/
    h3-5,8-10,13H,1-2H2,(H,11
    ,12)/t3-,4-,5-,7+/m1/s1;
    AAWZDTNXLSGCEK-WYWMIBKRSA-N    		 C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O; O=C
    (O)C1(O)CC(O)C(O)C(O)C1; C1C(C(C(CC1(C(=
    O)O)O)O)O)O; O[C@@H]1C[C@](O)(C[C@@H](O)
    [C@@H]1O)C(O)=O; O[CH]1C[C](O)(C[CH](O)[
    CH]1O)C(O)=O    		 (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid;
    Quinic acid
    33568
    QID
    ZINC000066166411    		 1 C14 H10 N2 O5 S InChI=1S/C14H10N2O5S/c17-
    13-11-8-10(6-7-12(11)15-1
    4(18)16(13)19)22(20,21)9-
    4-2-1-3-5-9/h1-8,19H,(H,1
    5,18);
    OWPKYKLZQGFBAE-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)c2ccc3c(c2)C(=O)N(C(=
    O)N3)O; O=S(=O)(c2ccc1c(C(=O)N(O)C(=O)N1
    )c2)c3ccccc3; ON1C(=O)Nc2ccc(cc2C1=O)[S]
    (=O)(=O)c3ccccc3    		 3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dione
    33569
    QIE
    CHEMBL5220109    		 1 C19 H17 Br N4 O2 InChI=1S/C19H17BrN4O2/c20
    -16-7-2-8-17(22-16)23-19(
    26)15-6-3-9-24(15)18(25)1
    1-13-4-1-5-14(10-13)12-21
    /h1-2,4-5,7-8,10,15H,3,6,
    9,11H2,(H,22,23,26)/t15-/
    m0/s1;
    GFCSVBQGHZQNKJ-HNNXBMFYSA-N    		 c1cc(cc(c1)C#N)CC(=O)N2CCC[C@H]2C(=O)Nc3
    cccc(n3)Br; Brc1cccc(NC(=O)[C@@H]2CCCN2C
    (=O)Cc3cccc(c3)C#N)n1; O=C(Nc1cccc(Br)n1
    )C1CCCN1C(=O)Cc1cccc(C#N)c1; Brc1cccc(NC
    (=O)[CH]2CCCN2C(=O)Cc3cccc(c3)C#N)n1; c1
    cc(cc(c1)C#N)CC(=O)N2CCCC2C(=O)Nc3cccc(n
    3)Br    		 N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide
    33570
    QIF    		 1 C7 H15 O9 P InChI=1S/C7H15O9P/c1-7(11
    )6(10)5(9)4(8)3(16-7)2-15
    -17(12,13)14/h3-6,8-11H,2
    H2,1H3,(H2,12,13,14)/t3-,
    4-,5+,6-,7+/m1/s1;
    DFHDZDLZUMUBKN-ZFYZTMLRSA-N    		 C[C]1(O)O[CH](CO[P](O)(O)=O)[CH](O)[CH](
    O)[CH]1O; C1(C(C(O)C(C(COP(=O)(O)O)O1)O)
    O)(O)C; CC1(C(C(C(C(O1)COP(=O)(O)O)O)O)O
    )O; C[C@]1(O)O[C@H](CO[P](O)(O)=O)[C@@H]
    (O)[C@H](O)[C@H]1O; C[C@]1([C@@H]([C@H](
    [C@@H]([C@H](O1)COP(=O)(O)O)O)O)O)O    		 1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulopyranose;
    1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulose;
    1-deoxy-7-O-phosphono-D-gluco-hept-2-ulose;
    1-deoxy-7-O-phosphono-gluco-hept-2-ulose
    33571
    QIG
    CHEMBL537968
    DB08450
    ZINC000039279791    		 1 C21 H16 N6 InChI=1S/C21H16N6/c1-13-5
    -4-8-19(23-13)21-25-18-7-
    3-2-6-16(18)20(26-21)24-1
    5-9-10-17-14(11-15)12-22-
    27-17/h2-12H,1H3,(H,22,27
    )(H,24,25,26);
    HNHRWNUXTCATSG-UHFFFAOYSA-N    		 Cc1cccc(n1)c2nc(Nc3ccc4[nH]ncc4c3)c5cccc
    c5n2; Cc1cccc(n1)c2nc3ccccc3c(n2)Nc4ccc5
    c(c4)cn[nH]5; n1c(cccc1c3nc2c(cccc2)c(n3
    )Nc4cc5c(cc4)nnc5)C    		 N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
    33572
    QIH    		 1 C27 H32 N6 O InChI=1S/C27H32N6O/c1-3-3
    1-15-17-32(18-16-31)24-9-
    7-22(8-10-24)30-26-19-23(
    11-13-28-26)29-25-6-4-5-2
    1-12-14-33(20(2)34)27(21)
    25/h4-11,13,19H,3,12,14-1
    8H2,1-2H3,(H2,28,29,30);
    RPOHONUDGBSZDK-UHFFFAOYSA-N    		 CCN1CCN(CC1)c2ccc(Nc3cc(Nc4cccc5CCN(C(C)
    =O)c45)ccn3)cc2; CCN1CCN(CC1)c2ccc(cc2)N
    c3cc(ccn3)Nc4cccc5c4N(CC5)C(=O)C    		 1-[7-[[2-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyridin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone
    33573
    QII    		 1 C20 H32 N8 O5 InChI=1S/C20H32N8O5/c21-1
    2(20(31)32)4-7-27(6-3-11-
    2-1-5-23-11)8-13-15(29)16
    (30)19(33-13)28-10-26-14-
    17(22)24-9-25-18(14)28/h9
    -13,15-16,19,23,29-30H,1-
    8,21H2,(H,31,32)(H2,22,24
    ,25)/t11-,12+,13-,15-,16-
    ,19-/m1/s1;
    HVEHZOYFHBQABO-DAEWCUBLSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CN(CC[C@H]4CCCN4)CC[C@@H](C(=O)O)
    N)O)O)N; N[C@@H](CCN(CC[C@H]1CCCN1)C[C@H
    ]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc
    34)C(O)=O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)
    CN(CCC4CCCN4)CCC(C(=O)O)N)O)O)N; N[CH](C
    CN(CC[CH]1CCCN1)C[CH]2O[CH]([CH](O)[CH]2
    O)n3cnc4c(N)ncnc34)C(O)=O    		 (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[(2~{R})-pyrrolidin-2-yl]ethyl]amino]-2-azanyl-butanoic acid
    33574
    QIJ    		 0 C7 H7 N5 O2 InChI=1S/C7H7N5O2/c1-12-3
    (13)2-9-4-5(8)10-7(14)11-
    6(4)12/h2H,1H3,(H3,8,10,1
    1,14);
    IIYMXMJOUCDTSZ-UHFFFAOYSA-N    		 CN1C(=O)C=NC2=C1NC(=O)N=C2N; O=C1NC2=C(N
    =CC(=O)N2C)C(N)=N1    		 4-amino-8-methylpteridine-2,7(1H,8H)-dione
    33575
    QIK    		 2 C50 H57 Cl N10 O6 S2 InChI=1S/C50H57ClN10O6S2/
    c1-26(2)43(40-20-27(3)59-
    67-40)49(66)60-24-36(62)2
    1-39(60)48(65)56-37(32-10
    -12-34(13-11-32)46-29(5)5
    4-25-68-46)22-41(63)52-18
    -8-9-19-53-42(64)23-38-47
    -58-57-31(7)61(47)50-44(2
    8(4)30(6)69-50)45(55-38)3
    3-14-16-35(51)17-15-33/h1
    0-17,20,25-26,36-39,43,62
    H,8-9,18-19,21-24H2,1-7H3
    ,(H,52,63)(H,53,64)(H,56,
    65)/t36-,37+,38+,39+,43-/
    m1/s1;
    KRPIEYYWXMOWMP-CFAWEHKJSA-N    		 Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NC(C
    C(=O)NCCCCNC(=O)CC3c4nnc(n4-c5c(c(c(s5)C
    )C)C(=N3)c6ccc(cc6)Cl)C)c7ccc(cc7)c8c(nc
    s8)C)O; Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[
    C@@H](C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCNC(
    =O)C[C@H]3c4nnc(n4-c5c(c(c(s5)C)C)C(=N3)
    c6ccc(cc6)Cl)C)c7ccc(cc7)c8c(ncs8)C)O; C
    C(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH]
    (CC(=O)NCCCCNC(=O)C[CH]2N=C(c3ccc(Cl)cc3
    )c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(cc6)c7sc
    nc7C)c8onc(C)c8; CC(C)[C@@H](C(=O)N1C[C@
    H](O)C[C@H]1C(=O)N[C@@H](CC(=O)NCCCCNC(=
    O)C[C@@H]2N=C(c3ccc(Cl)cc3)c4c(C)c(C)sc4
    n5c(C)nnc25)c6ccc(cc6)c7scnc7C)c8onc(C)c
    8    		 (2~{S},4~{R})-~{N}-[(1~{S})-3-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]butylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxidanylidene-propyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    33576
    QIL
    ZINC000001576287    		 0 C7 H13 N O3 InChI=1S/C7H13NO3/c1-3-5(
    2)6(7(10)11)8-4-9/h4-6H,3
    H2,1-2H3,(H,8,9)(H,10,11)
    /t5-,6-/m0/s1;
    IONXXIKCTQHZNC-WDSKDSINSA-N    		 CCC(C)C(C(=O)O)NC=O; O=CNC(C(=O)O)C(CC)C
    ; CC[C@H](C)[C@@H](C(=O)O)NC=O; CC[CH](C
    )[CH](NC=O)C(O)=O; CC[C@H](C)[C@H](NC=O)
    C(O)=O    		 N-formyl-L-isoleucine
    33577
    QIM    		 2 C20 H17 Cl N2 O4 S InChI=1S/C20H17ClN2O4S/c1
    -28(25,26)14-4-2-12-10-22
    -11-18(16(12)9-14)23-20(2
    4)15-6-7-27-19-5-3-13(21)
    8-17(15)19/h2-5,8-11,15H,
    6-7H2,1H3,(H,23,24)/t15-/
    m1/s1;
    ULOCCHXCKCKCRD-OAHLLOKOSA-N    		 CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3C
    COc4c3cc(cc4)Cl; C[S](=O)(=O)c1ccc2cncc(
    NC(=O)[CH]3CCOc4ccc(Cl)cc34)c2c1; CS(=O)
    (=O)c1ccc2cncc(c2c1)NC(=O)C3CCOc4c3cc(cc
    4)Cl; C[S](=O)(=O)c1ccc2cncc(NC(=O)[C@@H
    ]3CCOc4ccc(Cl)cc34)c2c1; CS(=O)(=O)c1cc2
    c(cc1)cncc2NC(=O)C1CCOc2ccc(Cl)cc21    		 (4R)-6-chloro-N-[6-(methanesulfonyl)isoquinolin-4-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33578
    QIN
    ZINC000014961854    		 1 C24 H37 N5 O3 S2 InChI=1S/C24H37N5O3S2/c1-
    5-6-7-20(25)21(11-17-8-9-
    33-15-17)27-24(30)18-12-2
    2(26-14-19-10-16(19)2)28-
    23(13-18)29(3)34(4,31)32/
    h8-9,12-13,15-16,19-21H,5
    -7,10-11,14,25H2,1-4H3,(H
    ,26,28)(H,27,30)/t16-,19+
    ,20-,21-/m0/s1;
    MSSOOXCWRUWADA-CZGNIMDHSA-N    		 O=S(=O)(N(c3nc(NCC1CC1C)cc(C(=O)NC(Cc2cc
    sc2)C(N)CCCC)c3)C)C; CCCC[CH](N)[CH](Cc1
    cscc1)NC(=O)c2cc(NC[CH]3C[CH]3C)nc(c2)N(
    C)[S](C)(=O)=O; CCCC[C@@H]([C@H](Cc1ccsc
    1)NC(=O)c2cc(nc(c2)N(C)S(=O)(=O)C)NC[C@H
    ]3C[C@@H]3C)N; CCCCC(C(Cc1ccsc1)NC(=O)c2
    cc(nc(c2)N(C)S(=O)(=O)C)NCC3CC3C)N; CCCC
    [C@H](N)[C@H](Cc1cscc1)NC(=O)c2cc(NC[C@H
    ]3C[C@@H]3C)nc(c2)N(C)[S](C)(=O)=O    		 N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE
    33579
    QIO    		 1 C17 H17 F N4 O3 InChI=1S/C17H17FN4O3/c18-
    10-3-4-11-12(6-10)21-15-1
    3(11)16(20-8-19-15)22-5-1
    -2-9(7-22)14(23)17(24)25/
    h3-4,6,8-9,14,23H,1-2,5,7
    H2,(H,24,25)(H,19,20,21)/
    t9-,14-/m1/s1;
    ILIKJSAPLUUPEN-YMTOWFKASA-N    		 O[C@H]([C@@H]1CCCN(C1)c2ncnc3[nH]c4cc(F)
    ccc4c23)C(O)=O; c1cc2c(cc1F)[nH]c3c2c(nc
    n3)N4CCCC(C4)C(C(=O)O)O; O[CH]([CH]1CCCN
    (C1)c2ncnc3[nH]c4cc(F)ccc4c23)C(O)=O; c1
    cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4)[
    C@H](C(=O)O)O; O=C(O)C(O)C1CCCN(C1)c1ncn
    c2[NH]c3cc(F)ccc3c12    		 (2R)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid
    33580
    QIP    		 0 C9 H14 N4 O4 S InChI=1S/C9H14N4O4S/c1-18
    -3-2-5(10)9(17)12-6(14)4-
    13(9)8(16)7(11)15/h10,17H
    ,2-4H2,1H3,(H2,11,15)(H,1
    2,14)/b10-5-/t9-/m0/s1;
    IAJSNMSZNKJHRX-QFQXNISHSA-N    		 CSCCC(=N)C1(NC(=O)CN1C(=O)C(=O)N)O; [H]/
    N=C(/CCSC)\[C@@]1(NC(=O)CN1C(=O)C(=O)N)O
    ; CSCCC(=N)[C@]1(O)NC(=O)CN1C(=O)C(N)=O;
    CSCCC(=N)[C]1(O)NC(=O)CN1C(=O)C(N)=O    		 2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide;
    CHROMOPHORE (MET-TYR-GLY)
    33581
    QIQ    		 2 C16 H12 Cl N3 O InChI=1S/C16H12ClN3O/c17-
    13-5-11(7-18-9-13)6-16(21
    )20-15-10-19-8-12-3-1-2-4
    -14(12)15/h1-5,7-10H,6H2,
    (H,20,21);
    LPKOUSTWJUXVBF-UHFFFAOYSA-N    		 c1ccc2c(c1)cncc2NC(=O)Cc3cc(cnc3)Cl; Clc
    1cncc(CC(=O)Nc2cncc3ccccc23)c1; Clc1cc(C
    C(=O)Nc2cncc3ccccc32)cnc1    		 2-(5-chloropyridin-3-yl)-N-(isoquinolin-4-yl)acetamide
    33582
    QIR    		 1 C17 H17 F N4 O3 InChI=1S/C17H17FN4O3/c18-
    10-3-4-11-12(6-10)21-15-1
    3(11)16(20-8-19-15)22-5-1
    -2-9(7-22)14(23)17(24)25/
    h3-4,6,8-9,14,23H,1-2,5,7
    H2,(H,24,25)(H,19,20,21)/
    t9-,14+/m1/s1;
    ILIKJSAPLUUPEN-OTYXRUKQSA-N    		 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)C(C
    (=O)O)O; c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC
    C[C@H](C4)[C@@H](C(=O)O)O; O[CH]([CH]1CC
    CN(C1)c2ncnc3[nH]c4cc(F)ccc4c23)C(O)=O;
    O=C(O)C(O)C1CCCN(C1)c1ncnc2[NH]c3cc(F)cc
    c3c12; O[C@@H]([C@@H]1CCCN(C1)c2ncnc3[nH
    ]c4cc(F)ccc4c23)C(O)=O    		 (2S)-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl](hydroxy)acetic acid
    33583
    QIT    		 2 C18 H15 Cl2 N3 O InChI=1S/C18H15Cl2N3O/c1-
    21-17(11-6-7-14(19)15(20)
    8-11)18(24)23-16-10-22-9-
    12-4-2-3-5-13(12)16/h2-10
    ,17,21H,1H3,(H,23,24)/t17
    -/m0/s1;
    TXAXJHHNYJHGRH-KRWDZBQOSA-N    		 CN[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c
    2cccc3; Clc1ccc(cc1Cl)C(NC)C(=O)Nc1cncc2
    ccccc21; CN[C@H](C(=O)Nc1cncc2ccccc12)c3
    ccc(Cl)c(Cl)c3; CN[CH](C(=O)Nc1cncc2cccc
    c12)c3ccc(Cl)c(Cl)c3; CNC(c1ccc(c(c1)Cl)
    Cl)C(=O)Nc2cncc3c2cccc3    		 (2S)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-(methylamino)acetamide
    33584
    QIU
    CHEMBL4169572    		 4 C17 H17 N O3 InChI=1S/C17H17NO3/c1-12(
    19)18-9-8-13-4-2-5-14(10-
    13)15-6-3-7-16(11-15)17(2
    0)21/h2-7,10-11H,8-9H2,1H
    3,(H,18,19)(H,20,21);
    VSVONDXWDQOLJS-UHFFFAOYSA-N    		 CC(=O)NCCc1cccc(c1)c2cccc(c2)C(O)=O; CC(
    =O)NCCc1cccc(c1)c2cccc(c2)C(=O)O    		 3-[3-(2-acetamidoethyl)phenyl]benzoic acid
    33585
    QIV
    CHEMBL4747967
    ZINC000584905666    		 4 C9 H8 N2 O2 S InChI=1S/C9H8N2O2S/c1-5(1
    2)10-9-11-7-4-6(13)2-3-8(
    7)14-9/h2-4,13H,1H3,(H,10
    ,11,12);
    YOMAHEQEXVNJNF-UHFFFAOYSA-N    		 CC(=O)Nc1nc2cc(ccc2s1)O; CC(=O)Nc1sc2ccc
    (O)cc2n1    		 N-(5-oxidanyl-1,3-benzothiazol-2-yl)ethanamide
    33586
    QIW    		 2 C15 H16 N4 O2 InChI=1S/C15H16N4O2/c1-4-
    9-6-16-14-11(9)5-10(7-17-
    14)13-12(15(20)21)8(2)18-
    19(13)3/h5-7H,4H2,1-3H3,(
    H,16,17)(H,20,21);
    CJCWGFRSMPSRDX-UHFFFAOYSA-N    		 CCc1c[nH]c2ncc(cc12)c3n(C)nc(C)c3C(O)=O;
    CCc1c[nH]c2c1cc(cn2)c3c(c(nn3C)C)C(=O)O
    ; OC(=O)c1c(c2cc3c(CC)c[NH]c3nc2)n(C)nc1
    C    		 (5M)-5-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
    33587
    QIX
    ZINC000058638501    		 2 C25 H34 N8 O6 InChI=1S/C25H34N8O6/c26-2
    0(34)13-30-22(36)14-31-24
    (38)19(6-3-9-29-25(27)28)
    32-23(37)18(12-21(35)33-3
    9)11-15-7-8-16-4-1-2-5-17
    (16)10-15/h1-2,4-5,7-8,10
    ,18-19,39H,3,6,9,11-14H2,
    (H2,26,34)(H,30,36)(H,31,
    38)(H,32,37)(H,33,35)(H4,
    27,28,29)/t18-,19+/m1/s1;
    NINUSDCYEXCHSI-MOPGFXCFSA-N    		 [H]N=C(N)NCCCC(C(=O)NCC(=O)NCC(=O)N)NC(=
    O)C(Cc1ccc2ccccc2c1)CC(=O)NO; NC(=N)NCCC
    [CH](NC(=O)[CH](CC(=O)NO)Cc1ccc2ccccc2c1
    )C(=O)NCC(=O)NCC(N)=O; NC(=N)NCCC[C@H](N
    C(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=
    O)NCC(=O)NCC(N)=O; O=C(N)CNC(=O)CNC(=O)C
    (NC(=O)C(CC(=O)NO)Cc2ccc1c(cccc1)c2)CCCN
    C(=[N@H])N; [H]/N=C(/N)\NCCC[C@@H](C(=O)
    NCC(=O)NCC(=O)N)NC(=O)[C@H](Cc1ccc2ccccc
    2c1)CC(=O)NO    		 N~2~-[(2R)-4-(HYDROXYAMINO)-2-(2-NAPHTHYLMETHYL)-4-OXOBUTANOYL]-L-ARGINYLGLYCYLGLYCINAMIDE
    33588
    QIY    		 6 C50 H63 Cl2 N9 O9 S InChI=1S/C50H63Cl2N9O9S/c
    1-28(2)44(41-23-29(3)59-7
    0-41)49(66)60-27-37(62)24
    -40(60)48(65)56-38(33-7-1
    1-35(51)12-8-33)25-42(63)
    53-15-17-67-19-21-69-22-2
    0-68-18-16-54-43(64)26-39
    -47-58-57-32(6)61(47)50-4
    5(30(4)31(5)71-50)46(55-3
    9)34-9-13-36(52)14-10-34/
    h7-14,23,28,37-40,44,62H,
    15-22,24-27,55H2,1-6H3,(H
    ,53,63)(H,54,64)(H,56,65)
    /t37-,38+,39+,40+,44-/m1/
    s1;
    FWYJZESSPDZGOM-YLIPSVQPSA-N    		 Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[
    C@H]2C(=O)N[C@@H](CC(=O)NCCOCCOCCOCCNC(=
    O)C[C@H]3c4nnc(n4-c5c(c(c(s5)C)C)C(=[NH2
    ]3)c6ccc(cc6)Cl)C)c7ccc(cc7)Cl)O; CC(C)[
    C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H
    ](CC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]2[NH2]=
    C(c3ccc(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)
    c6ccc(Cl)cc6)c7onc(C)c7; Cc1cc(on1)C(C(C
    )C)C(=O)N2CC(CC2C(=O)NC(CC(=O)NCCOCCOCCO
    CCNC(=O)CC3c4nnc(n4-c5c(c(c(s5)C)C)C(=[N
    H2]3)c6ccc(cc6)Cl)C)c7ccc(cc7)Cl)O; CC(C
    )[CH](C(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CC
    (=O)NCCOCCOCCOCCNC(=O)C[CH]2[NH2]=C(c3cc
    c(Cl)cc3)c4c(C)c(C)sc4n5c(C)nnc25)c6ccc(
    Cl)cc6)c7onc(C)c7    		 (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    33589
    QIZ    		 3 C19 H14 Cl F N2 O2 InChI=1S/C19H14ClFN2O2/c2
    0-15-7-14-13(5-6-25-18(14
    )8-16(15)21)19(24)23-17-1
    0-22-9-11-3-1-2-4-12(11)1
    7/h1-4,7-10,13H,5-6H2,(H,
    23,24)/t13-/m1/s1;
    NNQIVNFMEXUPCH-CYBMUJFWSA-N    		 c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(c(c4)F
    )Cl; c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c
    3cc(c(c4)F)Cl; Fc1cc2OCC[C@@H](C(=O)Nc3c
    ncc4ccccc34)c2cc1Cl; Fc1cc2OCC[CH](C(=O)
    Nc3cncc4ccccc34)c2cc1Cl; Clc1cc2c(cc1F)O
    CCC2C(=O)Nc1cncc2ccccc21    		 (4R)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
    33590
    QJ0    		 1 C10 H7 Br N6 O S InChI=1S/C10H7BrN6OS/c11-
    5-1-6-7(3-13-9(6)12-2-5)8
    (18)4-19-10-14-16-17-15-1
    0/h1-3H,4H2,(H,12,13)(H,1
    4,15,16,17);
    QXNLGIPKEFPOOU-UHFFFAOYSA-N    		 Brc1cnc2[nH]cc(C(=O)CSc3[nH]nnn3)c2c1; O
    =C(CSc1nnn[NH]1)c1c[NH]c2ncc(Br)cc21; c1
    c(cnc2c1c(c[nH]2)C(=O)CSc3[nH]nnn3)Br    		 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(1H-tetrazol-5-yl)sulfanyl]ethan-1-one
    33591
    QJ1    		 2 C11 H15 N O2 S2 InChI=1S/C11H15NO2S2/c1-1
    4-11(13)12-5-4-10(16-8-6-
    12)9-3-2-7-15-9/h2-3,7,10
    H,4-6,8H2,1H3/t10-/m0/s1;
    GTUMUZDXWXZZSA-JTQLQIEISA-N    		 COC(=O)N1CCC(SCC1)c2cccs2; c1(sccc1)C2CC
    N(C(OC)=O)CCS2; COC(=O)N1CC[C@H](SCC1)c2
    cccs2; COC(=O)N1CCS[CH](CC1)c2sccc2; COC
    (=O)N1CCS[C@@H](CC1)c2sccc2    		 methyl (7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate
    33592
    QJ2
    CHEMBL2414426
    ZINC000095921097    		 6 C17 H24 N4 InChI=1S/C17H24N4/c1-12-8
    -14(20-16(18)10-12)6-4-3-
    5-7-15-9-13(2)11-17(19)21
    -15/h8-11H,3-7H2,1-2H3,(H
    2,18,20)(H2,19,21);
    UWCJUMUVUHRQQV-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1; Cc1cc
    (nc(c1)N)CCCCCc2cc(cc(n2)N)C; n1c(N)cc(c
    c1CCCCCc2nc(N)cc(c2)C)C    		 6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine)
    33593
    QJ4
    CHEMBL2414428
    ZINC000096282516    		 4 C19 H28 N4 InChI=1S/C19H28N4/c1-14-1
    0-16(22-18(20)12-14)8-6-4
    -3-5-7-9-17-11-15(2)13-19
    (21)23-17/h10-13H,3-9H2,1
    -2H3,(H2,20,22)(H2,21,23);
    FSVLONGGRYPEKX-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCCCCCCc2cc(cc(n2)N)C; n1c
    (N)cc(cc1CCCCCCCc2nc(N)cc(c2)C)C; Cc1cc(
    N)nc(CCCCCCCc2cc(C)cc(N)n2)c1    		 6,6'-heptane-1,7-diylbis(4-methylpyridin-2-amine)
    33594
    QJ5
    CHEMBL4872029    		 1 C22 H23 N3 O4 S InChI=1S/C22H23N3O4S/c1-2
    -4-15-7-11-19(12-8-15)30(
    28,29)24-17-5-3-6-18(13-1
    7)25-21(16-9-10-16)20(14-
    23-25)22(26)27/h3,5-8,11-
    14,16,24H,2,4,9-10H2,1H3,
    (H,26,27);
    ONYIKBUVBIUGDR-UHFFFAOYSA-N    		 CCCc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(c
    n3)C(=O)O)C4CC4; CCCc1ccc(cc1)[S](=O)(=O
    )Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4    		 5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
    33595
    QJ6    		 2 C18 H14 Cl2 N2 O2 InChI=1S/C18H14Cl2N2O2/c1
    -24-17(11-6-7-14(19)15(20
    )8-11)18(23)22-16-10-21-9
    -12-4-2-3-5-13(12)16/h2-1
    0,17H,1H3,(H,22,23)/t17-/
    m1/s1;
    HQIMBBKRSDUGNW-QGZVFWFLSA-N    		 CO[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(C
    l)c3; COC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3
    c2cccc3; CO[C@@H](C(=O)Nc1cncc2ccccc12)c
    3ccc(Cl)c(Cl)c3; Clc1ccc(cc1Cl)C(OC)C(=O
    )Nc1cncc2ccccc21; CO[C@H](c1ccc(c(c1)Cl)
    Cl)C(=O)Nc2cncc3c2cccc3    		 (2R)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-methoxyacetamide
    33596
    QJ7
    CHEMBL2414437
    ZINC000095921103    		 5 C21 H23 F N4 O InChI=1S/C21H23FN4O/c1-15
    -7-19(26-21(23)8-15)14-27
    -20-10-17(12-25-13-20)11-
    24-6-5-16-3-2-4-18(22)9-1
    6/h2-4,7-10,12-13,24H,5-6
    ,11,14H2,1H3,(H2,23,26);
    IGLNPZZNPBQOMM-UHFFFAOYSA-N    		 Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)cnc
    3; Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(
    c3)F; Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c
    3)c2)c1    		 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
    33597
    QJ8
    CHEMBL3109186
    ZINC000095921101    		 5 C19 H27 N5 O2 InChI=1S/C19H27N5O2/c1-12
    -3-15(23-18(20)5-12)10-25
    -9-14-7-17(8-22-14)26-11-
    16-4-13(2)6-19(21)24-16/h
    3-6,14,17,22H,7-11H2,1-2H
    3,(H2,20,23)(H2,21,24)/t1
    4-,17+/m0/s1;
    NUKSCYDKRQJOFO-WMLDXEAASA-N    		 n1c(cc(cc1N)C)COC2CC(NC2)COCc3nc(N)cc(c3
    )C; Cc1cc(nc(c1)N)COC[C@@H]2C[C@H](CN2)O
    Cc3cc(cc(n3)N)C; Cc1cc(nc(c1)N)COCC2CC(C
    N2)OCc3cc(cc(n3)N)C; Cc1cc(N)nc(COC[CH]2
    C[CH](CN2)OCc3cc(C)cc(N)n3)c1; Cc1cc(N)n
    c(COC[C@@H]2C[C@H](CN2)OCc3cc(C)cc(N)n3)
    c1    		 6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
    33598
    QJ9
    CHEMBL1738872
    ZINC000059062597    		 2 C26 H25 N5 O2 InChI=1S/C26H25N5O2/c1-2-
    30-21-10-4-5-11-22(21)31(
    26(30)32)19-9-7-15-29(17-
    19)25-27-14-13-20(28-25)2
    4-16-18-8-3-6-12-23(18)33
    -24/h3-6,8,10-14,16,19H,2
    ,7,9,15,17H2,1H3/t19-/m0/
    s1;
    NXTBLPPTZRPJCA-IBGZPJMESA-N    		 CCN1C(=O)N([CH]2CCCN(C2)c3nccc(n3)c4oc5c
    cccc5c4)c6ccccc16; CCN1c2ccccc2N(C1=O)[C
    @H]3CCCN(C3)c4nccc(n4)c5cc6ccccc6o5; CCN
    1C(=O)N([C@H]2CCCN(C2)c3nccc(n3)c4oc5ccc
    cc5c4)c6ccccc16; O=C2N(c1ccccc1N2C6CCCN(
    c3nccc(n3)c5oc4ccccc4c5)C6)CC; CCN1c2ccc
    cc2N(C1=O)C3CCCN(C3)c4nccc(n4)c5cc6ccccc
    6o5    		 1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one
    33599
    QJA    		 1 C11 H13 N O S2 InChI=1S/C11H13NOS2/c1-9(
    13)12-5-4-11(15-8-6-12)10
    -3-2-7-14-10/h2-3,6-8,11H
    ,4-5H2,1H3/t11-/m0/s1;
    HQSICPPXMQFZST-NSHDSACASA-N    		 CC(=O)N1CC[C@H](SC=C1)c2cccs2; CC(=O)N1C
    C[CH](SC=C1)c2sccc2; CC(N1C=CSC(CC1)c2sc
    cc2)=O; CC(=O)N1CCC(SC=C1)c2cccs2; CC(=O
    )N1CC[C@H](SC=C1)c2sccc2    		 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one
    33600
    QJB    		 14 C17 H23 N O6 S InChI=1S/C17H23NO6S/c1-9-
    14(21)15(22)16-17(23-9)24
    -11-4-3-10(7-12(11)25-16)
    8-13(20)18-5-2-6-19/h3-4,
    7,9,14-17,19,21-22H,2,5-6
    ,8H2,1H3,(H,18,20)/t9-,14
    +,15+,16-,17-/m0/s1;
    REDZBLYPLDKUEX-SSFHUKSJSA-N    		 C[CH]1O[CH]2Oc3ccc(CC(=O)NCCCO)cc3S[CH]2
    [CH](O)[CH]1O; CC1C(C(C2C(O1)Oc3ccc(cc3S
    2)CC(=O)NCCCO)O)O; C[C@@H]1O[C@H]2Oc3ccc
    (CC(=O)NCCCO)cc3S[C@H]2[C@H](O)[C@@H]1O;
    C[C@H]1[C@H]([C@H]([C@H]2[C@@H](O1)Oc3c
    cc(cc3S2)CC(=O)NCCCO)O)O    		 2-[(2~{S},3~{S},4~{R},4~{a}~{S},10~{a}~{S})-2-methyl-3,4-bis(oxidanyl)-3,4,4~{a},10~{a}-tetrahydro-2~{H}-pyrano[2,3-b][1,4]benzoxathiin-7-yl]-~{N}-(3-oxidanylpropyl)ethanamide
    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)(download the PDF file).
  • 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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