Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

  • Click # to view 2D diagram of the ligand.
  • 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 ";".

    • << < 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    11601
    9F7
    CHEMBL4089185    		 1 C29 H30 Cl N9 O4 InChI=1S/C29H30ClN9O4/c1-
    3-17-5-4-6-22(34-26(40)12
    -7-18-13-19(30)8-11-25(18
    )39-16-32-37-38-39)27-31-
    15-24(35-27)21-10-9-20(33
    -29(42)43-2)14-23(21)36-2
    8(17)41/h7-17,22H,3-6H2,1
    -2H3,(H,31,35)(H,33,42)(H
    ,34,40)(H,36,41)/b12-7+/t
    17-,22+/m1/s1;
    DHQBMGRBCCQVRL-NDFTWLSWSA-N    		 CC[C@@H]1CCC[C@@H](c2[nH]cc(n2)-c3ccc(cc
    3NC1=O)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cn
    nn5)Cl; CC[CH]1CCC[CH](NC(=O)C=Cc2cc(Cl)
    ccc2n3cnnn3)c4[nH]cc(n4)c5ccc(NC(=O)OC)c
    c5NC1=O; c1c(cc2c(c1)c5cnc(C(CCCC(C(N2)=
    O)CC)NC(=O)[C@H]=[C@H]c3cc(ccc3n4nnnc4)C
    l)n5)NC(OC)=O; CC[C@@H]1CCC[C@H](NC(=O)/
    C=C/c2cc(Cl)ccc2n3cnnn3)c4[nH]cc(n4)c5cc
    c(NC(=O)OC)cc5NC1=O; CCC1CCCC(c2[nH]cc(n
    2)-c3ccc(cc3NC1=O)NC(=O)OC)NC(=O)C=Cc4cc
    (ccc4n5cnnn5)Cl    		 methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
    11602
    9F8
    ZINC000000108223    		 3 C12 H13 N O2 InChI=1S/C12H13NO2/c1-9-8
    -13(7-6-12(14)15)11-5-3-2
    -4-10(9)11/h2-5,8H,6-7H2,
    1H3,(H,14,15);
    YJMBLVFDTDJZFE-UHFFFAOYSA-N    		 Cc1cn(CCC(O)=O)c2ccccc12; Cc1cn(c2c1cccc
    2)CCC(=O)O    		 3-(3-methylindol-1-yl)propanoic acid
    11603
    9F9
    CHEMBL1522313
    ZINC000008594565    		 2 C22 H26 N4 O3 InChI=1S/C22H26N4O3/c1-24
    -18-13-16(23-21(27)15-9-5
    -6-10-20(15)29-3)17(26-11
    -7-4-8-12-26)14-19(18)25(
    2)22(24)28/h5-6,9-10,13-1
    4H,4,7-8,11-12H2,1-3H3,(H
    ,23,27);
    LTUGYAOMCKNTGG-UHFFFAOYSA-N    		 CN1c2cc(c(cc2N(C1=O)C)N3CCCCC3)NC(=O)c4c
    cccc4OC; COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N
    (C)c3cc2N4CCCCC4; O=C(c1ccccc1OC)Nc2cc4c
    (cc2N3CCCCC3)N(C(=O)N4C)C    		 N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide
    11604
    9FA
    CHEMBL4063677    		 1 C29 H28 Cl N9 O4 InChI=1S/C29H28ClN9O4/c1-
    17-4-3-5-22(34-26(40)11-6
    -18-13-19(30)7-10-25(18)3
    9-16-32-37-38-39)28-31-15
    -24(36-28)21-9-8-20(33-29
    (42)43-2)14-23(21)35-27(4
    1)12-17/h3-4,6-11,13-17,2
    2H,5,12H2,1-2H3,(H,31,36)
    (H,33,42)(H,34,40)(H,35,4
    1)/b4-3+,11-6+/t17-,22-/m
    0/s1;
    APJDXGPCNQYTQN-KZFYFAAKSA-N    		 COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)/C=C/C[C
    @H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH
    ]cc2n5)c1; [C@H](=CC(=O)NC2c3nc(c1ccc(NC
    (OC)=O)cc1NC(CC(C)C=CC2)=O)cn3)c4cc(Cl)c
    cc4n5nnnc5; CC1CC(=O)Nc2cc(ccc2-c3c[nH]c
    (n3)C(CC=C1)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl
    )NC(=O)OC; COC(=O)Nc1ccc2c(NC(=O)C[CH](C
    )C=CC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c
    5[nH]cc2n5)c1; C[C@@H]\1CC(=O)Nc2cc(ccc2
    -c3c[nH]c(n3)[C@H](C/C=C1)NC(=O)/C=C/c4c
    c(ccc4n5cnnn5)Cl)NC(=O)OC    		 methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
    11605
    9FB
    ZINC000000004161    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c7-5-3-
    1-2-4(5)6(8)9/h4-5H,1-3,7
    H2,(H,8,9)/t4-,5+/m0/s1;
    JWYOAMOZLZXDER-CRCLSJGQSA-N    		 N[C@@H]1CCC[C@@H]1C(O)=O; N[CH]1CCC[CH]1
    C(O)=O; C1C[C@@H]([C@@H](C1)N)C(=O)O; C1
    CC(C(C1)N)C(=O)O    		 (1~{S},2~{R})-2-azanylcyclopentane-1-carboxylic acid
    11606
    9FC
    CHEMBL4457164    		 1 C20 H24 N6 O InChI=1S/C20H24N6O/c1-12-
    5-4-6-14(9-12)24-20-15(18
    (23)27)10-13(11-21)19(26-
    20)25-17-8-3-2-7-16(17)22
    /h4-6,9-10,16-17H,2-3,7-8
    ,22H2,1H3,(H2,23,27)(H2,2
    4,25,26)/t16-,17+/m0/s1;
    XAMCCSYNPOEISO-DLBZAZTESA-N    		 Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)c(cc2C(N)
    =O)C#N)c1; Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@
    @H]3N)c(cc2C(N)=O)C#N)c1; c1(C(N)=O)cc(c
    (nc1Nc2cc(C)ccc2)NC3CCCCC3N)C#N; Cc1cccc
    (c1)Nc2c(cc(c(n2)NC3CCCCC3N)C#N)C(=O)N;
    Cc1cccc(c1)Nc2c(cc(c(n2)N[C@@H]3CCCC[C@@
    H]3N)C#N)C(=O)N    		 6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide
    11607
    9FD
    CHEMBL4070961    		 1 C29 H30 Cl N9 O4 InChI=1S/C29H30ClN9O4/c1-
    17-4-3-5-22(34-26(40)11-6
    -18-13-19(30)7-10-25(18)3
    9-16-32-37-38-39)28-31-15
    -24(36-28)21-9-8-20(33-29
    (42)43-2)14-23(21)35-27(4
    1)12-17/h6-11,13-17,22H,3
    -5,12H2,1-2H3,(H,31,36)(H
    ,33,42)(H,34,40)(H,35,41)
    /b11-6+/t17-,22-/m0/s1;
    GTMMYYLRFTWUSN-GQTIVUJGSA-N    		 CC1CCCC(c2[nH]cc(n2)-c3ccc(cc3NC(=O)C1)N
    C(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl; CO
    C(=O)Nc1ccc2c(NC(=O)C[C@@H](C)CCC[C@H](N
    C(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n
    5)c1; [C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=
    O)cc1NC(CC(CCC2)C)=O)cn3)c4cc(Cl)ccc4n5n
    nnc5; C[C@H]1CCC[C@@H](c2[nH]cc(n2)-c3cc
    c(cc3NC(=O)C1)NC(=O)OC)NC(=O)/C=C/c4cc(c
    cc4n5cnnn5)Cl; COC(=O)Nc1ccc2c(NC(=O)C[C
    H](C)CCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn
    4)c5[nH]cc2n5)c1    		 methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
    11608
    9FE
    ZINC000014983421    		 6 C8 H5 Br N2 O2 InChI=1S/C8H5BrN2O2/c9-7-
    5-3-4(8(12)13)1-2-6(5)10-
    11-7/h1-3H,(H,10,11)(H,12
    ,13);
    RWQMEUDBXGKAER-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)O)c(n[nH]2)Br; OC(=O)c1cc
    c2[nH]nc(Br)c2c1    		 3-bromanyl-1~{H}-indazole-5-carboxylic acid
    11609
    9FF
    CHEMBL223708
    ZINC000004100123    		 1 C9 H7 N O InChI=1S/C9H7NO/c11-6-8-5
    -7-3-1-2-4-9(7)10-8/h1-6,
    10H;
    SBNOTUDDIXOFSN-UHFFFAOYSA-N    		 c1ccc2c(c1)cc([nH]2)C=O; O=Cc1[nH]c2cccc
    c2c1    		 1H-indole-2-carbaldehyde
    11610
    9FG
    CHEMBL4095883    		 1 C12 H9 F N2 O InChI=1S/C12H9FN2O/c1-15-
    8(7-14)2-5-12(15)10-4-3-9
    (16)6-11(10)13/h2-6,16H,1
    H3;
    WVKAVGHFAICIIO-UHFFFAOYSA-N    		 C(c1n(c(cc1)c2c(F)cc(cc2)O)C)#N; Cn1c(cc
    c1c2ccc(O)cc2F)C#N; Cn1c(ccc1c2ccc(cc2F)
    O)C#N    		 5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
    11611
    9FH
    CHEMBL5081820
    ZINC000000158815    		 8 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c1-8-
    10(11(14)15)7-12-13(8)9-5
    -3-2-4-6-9/h2-7H,1H3,(H,1
    4,15);
    USSMIQWDLWJQDQ-UHFFFAOYSA-N    		 Cc1c(cnn1c2ccccc2)C(=O)O; Cc1n(ncc1C(O)=
    O)c2ccccc2    		 5-methyl-1-phenyl-pyrazole-4-carboxylic acid
    11612
    9FI
    ZINC000004392988    		 1 C33 H41 N5 O2 InChI=1S/C33H41N5O2/c34-2
    0-23-6-5-7-24(18-23)21-36
    -31(39)30(19-26-22-35-29-
    11-4-2-9-27(26)29)37-32(4
    0)38-16-14-33(15-17-38)13
    -12-25-8-1-3-10-28(25)33/
    h1-4,8-13,22-24,30,35H,5-
    7,14-21,34H2,(H,36,39)(H,
    37,40)/t23-,24+,30+/m0/s1;
    DAMXHAMKVXERLM-FVBCXUTKSA-N    		 c1ccc2c(c1)C=CC23CCN(CC3)C(=O)N[C@H](Cc4
    c[nH]c5c4cccc5)C(=O)NC[C@@H]6CCC[C@@H](C
    6)CN; NC[CH]1CCC[CH](CNC(=O)[CH](Cc2c[nH
    ]c3ccccc23)NC(=O)N4CCC5(CC4)C=Cc6ccccc56
    )C1; NC[C@H]1CCC[C@@H](CNC(=O)[C@@H](Cc2
    c[nH]c3ccccc23)NC(=O)N4CCC5(CC4)C=Cc6ccc
    cc56)C1; c1ccc2c(c1)C=CC23CCN(CC3)C(=O)N
    C(Cc4c[nH]c5c4cccc5)C(=O)NCC6CCCC(C6)CN    		 ~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide
    11613
    9FJ
    CHEMBL4211946    		 4 C18 H20 N2 O3 InChI=1S/C18H20N2O3/c1-23
    -14-5-6-15-12(9-14)3-2-4-
    13(15)10-20-17-11-19-8-7-
    16(17)18(21)22/h5-9,11,13
    ,20H,2-4,10H2,1H3,(H,21,2
    2)/t13-/m0/s1;
    NXQKMWGCRMQRSS-ZDUSSCGKSA-N    		 COc1ccc2c(c1)CCCC2CNc3cnccc3C(=O)O; COc1
    ccc2c(c1)CCC[C@H]2CNc3cnccc3C(=O)O; COc1
    ccc2[C@@H](CCCc2c1)CNc3cnccc3C(O)=O; O=C
    (O)c1ccncc1NCC2CCCc3c2ccc(c3)OC; COc1ccc
    2[CH](CCCc2c1)CNc3cnccc3C(O)=O    		 3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid
    11614
    9FK
    CHEMBL2414068
    ZINC000095920911    		 5 C16 H12 N4 O2 S2 InChI=1S/C16H12N4O2S2/c17
    -24(21,22)16-9-8-15(23-16
    )13-10-20(19-18-13)14-7-3
    -5-11-4-1-2-6-12(11)14/h1
    -10H,(H2,17,21,22);
    KNFVNHRBTIJTNM-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc4ccc
    cc34; O=S(=O)(c4sc(c3nnn(c2c1ccccc1ccc2)
    c3)cc4)N; c1ccc2c(c1)cccc2n3cc(nn3)c4ccc
    (s4)S(=O)(=O)N    		 5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide
    11615
    9FL
    CHEMBL16236
    ZINC000000968333    		 2 C13 H10 InChI=1S/C13H10/c1-3-7-12
    -10(5-1)9-11-6-2-4-8-13(1
    1)12/h1-8H,9H2;
    NIHNNTQXNPWCJQ-UHFFFAOYSA-N    		 C1c2ccccc2c3ccccc13; c1cccc3c1c2c(cccc2)
    C3; c1ccc-2c(c1)Cc3c2cccc3    		 9H-fluorene
    11616
    9FM    		 2 C20 H33 N5 O6 S InChI=1S/C20H33N5O6S/c1-4
    -5-6-7-11-29-13-14-30-12-
    10-22-18(26)15-25(3)32(27
    ,28)17-9-8-16(21-2)19-20(
    17)24-31-23-19/h8-9,21H,4
    -7,10-15H2,1-3H3,(H,22,26
    );
    BINKCYCULJAFGO-UHFFFAOYSA-N    		 CCCCCCOCCOCCNC(=O)CN(C)S(=O)(=O)c1ccc(c2
    c1non2)NC; CCCCCCOCCOCCNC(=O)CN(C)[S](=O
    )(=O)c1ccc(NC)c2nonc12; c1(ccc(c2nonc12)
    S(=O)(N(C)CC(=O)NCCOCCOCCCCCC)=O)NC    		 N-{2-[2-(hexyloxy)ethoxy]ethyl}-N~2~-methyl-N~2~-{[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl}glycinamide
    11617
    9FN
    CHEMBL2059070
    ZINC000000155213    		 3 C14 H8 Cl N O5 InChI=1S/C14H8ClNO5/c15-1
    1-6-5-8(7-12(11)16(20)21)
    13(17)9-3-1-2-4-10(9)14(1
    8)19/h1-7H,(H,18,19);
    RITAQDHCJBLSSL-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)c2ccc(c(c2)[N+](=O)[O-])
    Cl)C(=O)O; OC(=O)c1ccccc1C(=O)c2ccc(Cl)c
    (c2)[N+]([O-])=O    		 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid
    11618
    9FO    		 11 C40 H82 O21 InChI=1S/C40H82O21/c41-1-
    3-43-5-7-45-9-11-47-13-15
    -49-17-19-51-21-23-53-25-
    27-55-29-31-57-33-35-59-3
    7-39-61-40-38-60-36-34-58
    -32-30-56-28-26-54-24-22-
    52-20-18-50-16-14-48-12-1
    0-46-8-6-44-4-2-42/h41-42
    H,1-40H2;
    ZHMUMDLGQBRJIW-UHFFFAOYSA-N    		 OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCO; C(COCCOCCOCCOCCOC
    COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    OCCO)O    		 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diol
    11619
    9FQ    		 1 C7 H12 O8 S InChI=1S/C7H12O8S/c8-1-2-
    3(9)4(10)5(11)7-6(2)14-16
    (12,13)15-7/h2-11H,1H2/t2
    -,3-,4+,5-,6-,7+/m1/s1;
    ZCXRKCCKXOHKLN-GEGSFZHJSA-N    		 C(C1C(C(C(C2C1OS(=O)(=O)O2)O)O)O)O; C([C
    @@H]1[C@H]([C@@H]([C@H]([C@H]2[C@@H]1OS(
    =O)(=O)O2)O)O)O)O; OC[CH]1[CH](O)[CH](O)
    [CH](O)[CH]2O[S](=O)(=O)O[CH]12; OC[C@@H
    ]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O[S](
    =O)(=O)O[C@H]12    		 (3~{a}~{S},4~{R},5~{S},6~{R},7~{R},7~{a}~{R})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
    11620
    9FR    		 4 C25 H32 O5 InChI=1S/C25H32O5/c1-13-1
    9(27)18-14(12-29-21(18)28
    )24(5)11-16-23(4)9-8-17(2
    6)22(2,3)15(23)7-10-25(16
    ,6)30-20(13)24/h15-16H,7-
    12H2,1-6H3/t15-,16+,23-,2
    4+,25-/m0/s1;
    CALHDWXNCZWYDF-MZTDULQMSA-N    		 CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)CC[C
    @]4(C)[C@H]3C[C@]2(C)C5=C(C(=O)OC5)C1=O;
    CC1=C2C(CC3C4(CCC(=O)C(C4CCC3(O2)C)(C)C
    )C)(C5=C(C1=O)C(=O)OC5)C; C5(CCC4(C3C(OC
    =2C(C1=C(C(=O)OC1)C(C=2C)=O)(C)C3)(C)CCC
    4C5(C)C)C)=O; CC1=C2O[C]3(C)CC[CH]4C(C)(
    C)C(=O)CC[C]4(C)[CH]3C[C]2(C)C5=C(C(=O)O
    C5)C1=O; CC1=C2[C@](C[C@@H]3[C@]4(CCC(=O
    )C([C@@H]4CC[C@@]3(O2)C)(C)C)C)(C5=C(C1=
    O)C(=O)OC5)C    		 (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione;
    Preandiloid B
    11621
    9FS
    CHEMBL3717481
    ZINC000148073710    		 1 C20 H24 F3 N5 O InChI=1S/C20H24F3N5O/c1-1
    0(2)28-17(18-13-6-27(7-14
    (13)18)12-8-29-9-12)4-16(
    26-28)11-3-15(20(21,22)23
    )19(24)25-5-11/h3-5,10,12
    -14,18H,6-9H2,1-2H3,(H2,2
    4,25)/t13-,14+,18+;
    POFXJLUVZXIDTP-UOIKSKOESA-N    		 c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3C4C
    3CN(C4)C5COC5)N; CC(C)n1c(cc(n1)c2cc(c(n
    c2)N)C(F)(F)F)C3C4C3CN(C4)C5COC5; CC(C)n
    1c(cc(n1)c2cc(c(nc2)N)C(F)(F)F)C3[C@H]4[
    C@@H]3CN(C4)C5COC5; CC(C)n1nc(cc1C2[C@H]
    3CN(C[C@@H]23)C4COC4)c5cnc(N)c(c5)C(F)(F
    )F; CC(C)n1nc(cc1C2[CH]3CN(C[CH]23)C4COC
    4)c5cnc(N)c(c5)C(F)(F)F    		 5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
    11622
    9FT    		 3 C12 H13 N O3 InChI=1S/C12H13NO3/c1-16-
    9-4-2-8(3-5-9)10-6-7-11(1
    4)13-12(10)15/h2-5,10H,6-
    7H2,1H3,(H,13,14,15)/t10-
    /m1/s1;
    UTEUBBDWRDGRCU-SNVBAGLBSA-N    		 COc1ccc(cc1)[CH]2CCC(=O)NC2=O; O=C1NC(=O
    )CCC1c1ccc(OC)cc1; COc1ccc(cc1)C2CCC(=O)
    NC2=O; COc1ccc(cc1)[C@H]2CCC(=O)NC2=O    		 (3R)-3-(4-methoxyphenyl)piperidine-2,6-dione
    11623
    9FU    		 4 C25 H30 O5 InChI=1S/C25H30O5/c1-13-1
    9(27)18-14(12-29-21(18)28
    )24(5)11-16-23(4)9-8-17(2
    6)22(2,3)15(23)7-10-25(16
    ,6)30-20(13)24/h8-9,15-16
    H,7,10-12H2,1-6H3/t15-,16
    +,23-,24+,25-/m0/s1;
    ZKKBNTCAKNMLLQ-MZTDULQMSA-N    		 CC1=C2[C@](CC3[C@@](O2)(CC[C@@H]4[C@@]3(
    C=CC(=O)C4(C)C)C)C)(C5=C(C1=O)C(=O)OC5)C
    ; CC1=C2O[C]3(C)CC[CH]4C(C)(C)C(=O)C=C[C
    ]4(C)[CH]3C[C]2(C)C5=C(C(=O)OC5)C1=O; CC
    1=C2C(CC3C(O2)(CCC4C3(C=CC(=O)C4(C)C)C)C
    )(C5=C(C1=O)C(=O)OC5)C; CC1=C2O[C@@]3(C)
    CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3C[C
    @]2(C)C5=C(C(=O)OC5)C1=O; C1(=O)C=CC2(C(
    C1(C)C)CCC5(C)C2CC4(C3=C(C(OC3)=O)C(C(=C
    4O5)C)=O)C)C    		 (6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,12a,12b,13,13a-octahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione;
    Preandiloid C
    11624
    9FV
    CHEMBL3719126
    ZINC000146510197    		 1 C20 H26 F3 N5 O InChI=1S/C20H26F3N5O/c1-1
    2(2)28-18(13-3-5-27(6-4-1
    3)15-10-29-11-15)8-17(26-
    28)14-7-16(20(21,22)23)19
    (24)25-9-14/h7-9,12-13,15
    H,3-6,10-11H2,1-2H3,(H2,2
    4,25);
    TWYUPZIQFNEHLH-UHFFFAOYSA-N    		 CC(C)n1nc(cc1C2CCN(CC2)C3COC3)c4cnc(N)c(
    c4)C(F)(F)F; c1nc(c(C(F)(F)F)cc1c2cc(n(C
    (C)C)n2)C3CCN(CC3)C4COC4)N; CC(C)n1c(cc(
    n1)c2cc(c(nc2)N)C(F)(F)F)C3CCN(CC3)C4COC
    4    		 5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
    11625
    9FW
    CHEMBL5199127    		 1 C20 H16 Cl N5 O3 InChI=1S/C20H16ClN5O3/c1-
    10-9-29-20(28)16-17(24-10
    )12-7-11(3-4-15(12)26(2)1
    9(16)27)25-14-5-6-23-18(2
    1)13(14)8-22/h3-7,10,24H,
    9H2,1-2H3,(H,23,25)/t10-/
    m0/s1;
    HECAYGOIQMGZQS-JTQLQIEISA-N    		 CC1COC(=O)C2=C(N1)c3cc(ccc3N(C2=O)C)Nc4c
    cnc(c4C#N)Cl; C[C@H]1COC(=O)C2=C(N1)c3cc
    (ccc3N(C2=O)C)Nc4ccnc(c4C#N)Cl; C[CH]1CO
    C(=O)C2=C(N1)c3cc(Nc4ccnc(Cl)c4C#N)ccc3N
    (C)C2=O; C[C@H]1COC(=O)C2=C(N1)c3cc(Nc4c
    cnc(Cl)c4C#N)ccc3N(C)C2=O    		 2-chloranyl-4-[[(2S)-2,7-dimethyl-5,6-bis(oxidanylidene)-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
    11626
    9FX    		 3 C16 H11 F N4 O2 S InChI=1S/C16H11FN4O2S/c17
    -12-4-1-3-11(9-12)15(22)2
    1-20-10-13-5-6-14(23-13)2
    4-16-18-7-2-8-19-16/h1-10
    H,(H,21,22)/b20-10+;
    DRXIKWHRYGIZNG-KEBDBYFISA-N    		 c1cc(cc(c1)F)C(=O)N/N=C/c2ccc(o2)Sc3nccc
    n3; c1(ncccn1)Sc2oc(cc2)\C=N\NC(c3cccc(c
    3)F)=O; c1cc(cc(c1)F)C(=O)NN=Cc2ccc(o2)S
    c3ncccn3; Fc1cccc(c1)C(=O)NN=Cc2oc(Sc3nc
    ccn3)cc2; Fc1cccc(c1)C(=O)N/N=C/c2oc(Sc3
    ncccn3)cc2    		 3-fluoro-N'-[(E)-{5-[(pyrimidin-2-yl)sulfanyl]furan-2-yl}methylidene]benzohydrazide
    11627
    9FZ    		 0 C8 H14 N4 O2 InChI=1S/C8H14N4O2/c1-6-5
    -12(11-10-6)4-2-3-7(9)8(1
    3)14/h5,7H,2-4,9H2,1H3,(H
    ,13,14)/t7-/m0/s1;
    LHBOSGIBFGATPC-ZETCQYMHSA-N    		 Cc1cn(nn1)CCC[C@@H](C(=O)O)N; Cc1cn(CCC[
    CH](N)C(O)=O)nn1; Cc1cn(nn1)CCCC(C(=O)O)
    N; Cc1cn(CCC[C@H](N)C(O)=O)nn1    		 (2~{S})-2-azanyl-5-(4-methyl-1,2,3-triazol-1-yl)pentanoic acid
    11628
    9G0
    ZINC000000897377    		 2 C12 H11 N O2 InChI=1S/C12H11NO2/c13-10
    -6-2-1-4-8(10)9-5-3-7-11(
    14)12(9)15/h1-7,14-15H,13
    H2;
    WPDDFIBFWKUENN-UHFFFAOYSA-N    		 Nc1ccccc1c2cccc(O)c2O; Nc1c(cccc1)c2cccc
    (O)c2O; c1ccc(c(c1)c2cccc(c2O)O)N    		 2'-amino[1,1'-biphenyl]-2,3-diol
    11629
    9G1    		 1 C30 H48 N7 O23 P4 InChI=1S/C30H47N7O23P4/c3
    1-26-21-28(34-12-33-26)37
    (13-35-21)30-25(59-62(48,
    49)50)23(45)16(58-30)11-5
    6-64(53,54)60-63(51,52)55
    -10-15-22(44)24(46)29(57-
    15)36-5-1-17(14(9-36)27(3
    2)47)61(6-2-18(38)39,7-3-
    19(40)41)8-4-20(42)43/h12
    -17,22-25,29-30,44-46H,1-
    11H2,(H10-,31,32,33,34,38
    ,39,40,41,42,43,47,48,49,
    50,51,52,53,54)/p+1/t14-,
    15+,16+,17-,22+,23+,24+,2
    5+,29+,30+/m0/s1;
    KCEMQRAWVXDPSM-NLJDEQFRSA-O    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)N5CCC(C(C5)C(=O)N)[
    P+](CCC(=O)O)(CCC(=O)O)CCC(=O)O)O)O)O)OP
    (=O)(O)O)N; NC(=O)[C@H]1CN(CC[C@@H]1[P+]
    (CCC(O)=O)(CCC(O)=O)CCC(O)=O)[C@@H]2O[C@
    H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]
    ([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)n
    cnc45)[C@@H](O)[C@H]2O; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O
    )OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4
    )N5CC[C@@H](C(C5)C(=O)N)[P+](CCC(=O)O)(C
    CC(=O)O)CCC(=O)O)O)O)O)OP(=O)(O)O)N; NC(
    =O)[CH]1CN(CC[CH]1[P+](CCC(O)=O)(CCC(O)=
    O)CCC(O)=O)[CH]2O[CH](CO[P](O)(=O)O[P](O
    )(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]
    3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O    		 [(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]piperidin-4-yl]-tris(3-hydroxy-3-oxopropyl)phosphanium
    11630
    9G2    		 0 C9 H16 N4 O2 InChI=1S/C9H16N4O2/c1-2-7
    -6-13(12-11-7)5-3-4-8(10)
    9(14)15/h6,8H,2-5,10H2,1H
    3,(H,14,15)/t8-/m0/s1;
    TVRCAVYCEUWWJW-QMMMGPOBSA-N    		 CCc1cn(nn1)CCCC(C(=O)O)N; CCc1cn(CCC[CH]
    (N)C(O)=O)nn1; CCc1cn(nn1)CCC[C@@H](C(=O
    )O)N; CCc1cn(CCC[C@H](N)C(O)=O)nn1    		 (2~{S})-2-azanyl-5-(4-ethyl-1,2,3-triazol-1-yl)pentanoic acid
    11631
    9G3
    CHEMBL5178546    		 1 C16 H17 Cl F N3 O2 InChI=1S/C16H17ClFN3O2/c1
    7-13-7-15-12(6-14(13)18)1
    6(23)21(9-20-15)8-11(22)5
    -10-3-1-2-4-19-10/h6-7,9-
    10,19H,1-5,8H2/t10-/m0/s1;
    LZMOBHASNVDDQN-JTQLQIEISA-N    		 Fc1cc2C(=O)N(CC(=O)C[CH]3CCCCN3)C=Nc2cc1
    Cl; c1c2c(cc(c1F)Cl)N=CN(C2=O)CC(=O)C[C@
    @H]3CCCCN3; Fc1cc2C(=O)N(CC(=O)C[C@@H]3C
    CCCN3)C=Nc2cc1Cl; c1(F)c(Cl)cc2c(c1)C(=O
    )N(C=N2)CC(=O)CC3NCCCC3; c1c2c(cc(c1F)Cl
    )N=CN(C2=O)CC(=O)CC3CCCCN3    		 7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one
    11632
    9G4
    ZINC000230497919    		 4 C20 H17 Cl N4 O4 InChI=1S/C20H17ClN4O4/c1-
    12(26)23-11-13-2-6-15(7-3
    -13)25-18(27)10-17(19(24-
    25)20(22)28)29-16-8-4-14(
    21)5-9-16/h2-10H,11H2,1H3
    ,(H2,22,28)(H,23,26);
    SYAJIRKWQQECEF-UHFFFAOYSA-N    		 CC(=O)NCc1ccc(cc1)N2N=C(C(N)=O)C(=CC2=O)
    Oc3ccc(Cl)cc3; CC(=O)NCc1ccc(cc1)N2C(=O)
    C=C(C(=N2)C(=O)N)Oc3ccc(cc3)Cl; Clc3ccc(
    OC1=CC(=O)N(N=C1C(=O)N)c2ccc(cc2)CNC(=O)
    C)cc3    		 1-{4-[(acetylamino)methyl]phenyl}-4-(4-chlorophenoxy)-6-oxo-1,6-dihydropyridazine-3-carboxamide
    11633
    9G5
    CHEMBL2037200
    ZINC000084727591    		 1 C26 H24 Cl N3 O3 InChI=1S/C26H24ClN3O3/c1-
    29-10-3-11-30(13-12-29)26
    (32)18-5-2-4-17(14-18)24-
    9-7-20(33-24)16-22-21-15-
    19(27)6-8-23(21)28-25(22)
    31/h2,4-9,14-16H,3,10-13H
    2,1H3,(H,28,31)/b22-16+;
    KGBPLKOPSFDBOX-CJLVFECKSA-N    		 CN1CCCN(CC1)C(=O)c2cccc(c2)c3oc(cc3)C=C4
    C(=O)Nc5ccc(Cl)cc45; CN1CCCN(CC1)C(=O)c2
    cccc(c2)c3ccc(o3)/C=C/4\c5cc(ccc5NC4=O)C
    l; CN1CCCN(CC1)C(=O)c2cccc(c2)c3ccc(o3)C
    =C4c5cc(ccc5NC4=O)Cl; CN1CCCN(CC1)C(=O)c
    2cccc(c2)c3oc(cc3)\C=C4\C(=O)Nc5ccc(Cl)c
    c45    		 (3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one
    11634
    9G6
    CHEMBL4437555    		 2 C22 H23 N5 O3 S InChI=1S/C22H23N5O3S/c1-2
    8-18-13-17-15(21(25-14-24
    -17)27-7-10-29-11-8-27)12
    -19(18)30-9-6-23-22-26-16
    -4-2-3-5-20(16)31-22/h2-5
    ,12-14H,6-11H2,1H3,(H,23,
    26);
    TYMCCWJEDPSKIP-UHFFFAOYSA-N    		 COc1cc2c(cc1OCCNc3nc4ccccc4s3)c(ncn2)N5C
    COCC5; COc1cc2ncnc(N3CCOCC3)c2cc1OCCNc4s
    c5ccccc5n4    		 N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine
    11635
    9G7    		 2 C32 H44 F N3 O4 InChI=1S/C32H44FN3O4/c1-3
    -23-8-4-9-25(20-23)30-27(
    11-5-12-28(30)33)32(39,15
    -7-16-35-31(38)40-2)26-10
    -6-19-36(22-26)29(37)21-2
    4-13-17-34-18-14-24/h4-5,
    8-9,11-12,20,24,26,34,39H
    ,3,6-7,10,13-19,21-22H2,1
    -2H3,(H,35,38)/t26-,32+/m
    1/s1;
    WBSHAODYCYXPAY-DICHSLLOSA-N    		 CCc1cccc(c1)c2c(cccc2F)C(CCCNC(=O)OC)(C3
    CCCN(C3)C(=O)CC4CCNCC4)O; CCc1cccc(c1)c2
    c(cccc2F)[C@](CCCNC(=O)OC)([C@@H]3CCCN(C
    3)C(=O)CC4CCNCC4)O; CCc1cccc(c1)c2c(F)cc
    cc2[C](O)(CCCNC(=O)OC)[CH]3CCCN(C3)C(=O)
    CC4CCNCC4; CCc1cccc(c1)c2c(F)cccc2[C@](O
    )(CCCNC(=O)OC)[C@@H]3CCCN(C3)C(=O)CC4CCN
    CC4; c3(c(c(C(C1CN(CCC1)C(=O)CC2CCNCC2)(
    CCCNC(OC)=O)O)ccc3)c4cccc(CC)c4)F    		 methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate
    11636
    9G9
    CHEMBL261367    		 2 C20 H22 O4 InChI=1S/C20H22O4/c1-13(7
    -15-3-5-17-19(9-15)23-11-
    21-17)14(2)8-16-4-6-18-20
    (10-16)24-12-22-18/h3-6,9
    -10,13-14H,7-8,11-12H2,1-
    2H3/t13-,14+;
    QEFJURUMSHPMTC-OKILXGFUSA-N    		 O3c4cc(CC(C)C(Cc2cc1OCOc1cc2)C)ccc4OC3;
    C[C@H](Cc1ccc2c(c1)OCO2)[C@@H](C)Cc3ccc4
    c(c3)OCO4; CC(Cc1ccc2c(c1)OCO2)C(C)Cc3cc
    c4c(c3)OCO4; C[CH](Cc1ccc2OCOc2c1)[CH](C
    )Cc3ccc4OCOc4c3; C[C@H](Cc1ccc2OCOc2c1)[
    C@@H](C)Cc3ccc4OCOc4c3    		 5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole);
    Machilin A
    11637
    9GA
    CHEMBL5268162    		 3 C22 H22 F3 N7 O3 InChI=1S/C22H22F3N7O3/c1-
    12-10-31-19(29-18(12)32-1
    1-26-13(2)30-32)16(9-27-3
    1)20(33)28-17(21(3,4)34)1
    4-5-7-15(8-6-14)35-22(23,
    24)25/h5-11,17,34H,1-4H3,
    (H,28,33)/t17-/m0/s1;
    HXMZXPQNCNEBPD-KRWDZBQOSA-N    		 Cc1ncn(n1)c2nc3n(cc2C)ncc3C(=O)N[C@@H](c
    4ccc(OC(F)(F)F)cc4)C(C)(C)O; Cc1ncn(n1)c
    2nc3n(cc2C)ncc3C(=O)N[CH](c4ccc(OC(F)(F)
    F)cc4)C(C)(C)O; Cc1cn2c(c(cn2)C(=O)NC(c3
    ccc(cc3)OC(F)(F)F)C(C)(C)O)nc1n4cnc(n4)C
    ; Cc1cn2c(c(cn2)C(=O)N[C@@H](c3ccc(cc3)O
    C(F)(F)F)C(C)(C)O)nc1n4cnc(n4)C; n4cn(c1
    c(C)cn2ncc(c2n1)C(=O)NC(c3ccc(OC(F)(F)F)
    cc3)C(O)(C)C)nc4C    		 N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
    11638
    9GB    		 0 C7 H15 O4 P InChI=1S/C7H15O4P/c1-3-4-
    7(2)5-6-11-12(8,9)10/h5H,
    3-4,6H2,1-2H3,(H2,8,9,10)
    /b7-5+;
    QFTXOINSFIOLQI-FNORWQNLSA-N    		 CCC/C(=C/COP(=O)(O)O)/C; CCCC(C)=CCO[P](
    O)(O)=O; CCCC(/C)=C/CO[P](O)(O)=O; CCCC(
    =CCOP(=O)(O)O)C    		 [(~{E})-3-methylhex-2-enyl] dihydrogen phosphate
    11639
    9GC
    CHEMBL5193673    		 1 C26 H22 N2 O6 InChI=1S/C26H22N2O6/c1-33
    -26-21-14-19(11-12-20(21)
    24(31)23(28-26)25(32)27-1
    5-22(29)30)34-18-9-7-17(8
    -10-18)13-16-5-3-2-4-6-16
    /h2-12,14,31H,13,15H2,1H3
    ,(H,27,32)(H,29,30);
    DFTJBCOEWZOUPK-UHFFFAOYSA-N    		 COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Cc
    4ccccc4)cc3)cc12; COc1c2cc(ccc2c(c(n1)C(
    =O)NCC(=O)O)O)Oc3ccc(cc3)Cc4ccccc4    		 2-[[1-methoxy-4-oxidanyl-7-[4-(phenylmethyl)phenoxy]isoquinolin-3-yl]carbonylamino]ethanoic acid
    11640
    9GD
    ZINC000584905488    		 1 C32 H39 Cl N4 O6 S2 InChI=1S/C32H39ClN4O6S2/c
    33-26-8-5-23(6-9-26)22-37
    (27-3-1-2-4-27)45(42,43)2
    9-12-10-28(11-13-29)44(40
    ,41)36(20-24-15-17-35-18-
    16-24)21-25-7-14-30(32(38
    )39)31(34)19-25/h5-14,19,
    24,27,35H,1-4,15-18,20-22
    ,34H2,(H,38,39);
    AJWFYWFNVBQYRG-UHFFFAOYSA-N    		 c1cc(ccc1CN(C2CCCC2)S(=O)(=O)c3ccc(cc3)S
    (=O)(=O)N(Cc4ccc(c(c4)N)C(=O)O)CC5CCNCC5
    )Cl; Nc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc
    (cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)
    ccc1C(O)=O    		 2-azanyl-4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]benzoic acid
    11641
    9GE    		 0 C15 H28 O2 InChI=1S/C15H28O2/c1-14(2
    )12-10-8-6-4-3-5-7-9-11-1
    3-15(16)17/h11,13-14H,3-1
    0,12H2,1-2H3,(H,16,17)/b1
    3-11+;
    HNGBGNIRFVZXOQ-ACCUITESSA-N    		 CC(C)CCCCCCCCC\C=C\C(O)=O; CC(C)CCCCCCCC
    C/C=C/C(=O)O; CC(C)CCCCCCCCCC=CC(O)=O; C
    C(C)CCCCCCCCCC=CC(=O)O    		 (~{E})-13-methyltetradec-2-enoic acid
    11642
    9GF
    CHEMBL559612
    ZINC000002568244    		 5 C24 H40 O3 InChI=1S/C24H40O3/c1-4-5-
    6-7-14-24(2,3)19-11-13-21
    (23(27)16-19)22-17-20(26)
    12-10-18(22)9-8-15-25/h11
    ,13,16,18,20,22,25-27H,4-
    10,12,14-15,17H2,1-3H3/t1
    8-,20-,22-/m1/s1;
    YNZFFALZMRAPHQ-SYYKKAFVSA-N    		 CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@
    H]2CCCO)c(O)c1; CCCCCCC(C)(C)c1ccc(c(c1)
    O)[C@@H]2C[C@@H](CC[C@H]2CCCO)O; CCCCCCC
    (C)(C)c1ccc([CH]2C[CH](O)CC[CH]2CCCO)c(O
    )c1; CCCCCCC(C)(C)c1ccc(c(c1)O)C2CC(CCC2
    CCCO)O; CCCCCCC(C)(C)c2ccc(C1C(CCC(C1)O)
    CCCO)c(c2)O    		 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
    11643
    9GH
    CHEMBL4162051    		 1 C16 H16 I N3 O3 S InChI=1S/C16H16IN3O3S/c1-
    3-19(4-2)16-18-11-9(15(22
    )23)13(21)10(17)12(14(11)
    24-16)20-7-5-6-8-20/h5-8,
    21H,3-4H2,1-2H3,(H,22,23);
    SEBJATZOIHUGAU-UHFFFAOYSA-N    		 CCN(CC)c1nc2c(c(c(c(c2s1)n3cccc3)I)O)C(=
    O)O; CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c
    2n3cccc3    		 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid
    11644
    9GI    		 1 C33 H51 N5 O7 InChI=1S/C33H51N5O7/c1-6-
    27(39)38(20-25-17-18-34-2
    9(25)40)37-30(41)26(19-23
    -13-9-7-10-14-23)35-31(42
    )28(22(2)45-33(3,4)5)36-3
    2(43)44-21-24-15-11-8-12-
    16-24/h8,11-12,15-16,22-2
    3,25-26,28H,6-7,9-10,13-1
    4,17-21H2,1-5H3,(H,34,40)
    (H,35,42)(H,36,43)(H,37,4
    1)/t22-,25+,26+,28+/m1/s1;
    BVMIPNYBILKDCO-NGXSIQFZSA-N    		 CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(
    CC1CCCCC1)C(=O)NN(CC1CCNC1=O)C(=O)CC; CC
    C(=O)N(CC1CCNC1=O)NC(=O)C(CC2CCCCC2)NC(=
    O)C(C(C)OC(C)(C)C)NC(=O)OCc3ccccc3; CCC(
    =O)N(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCC
    C2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)
    OCc3ccccc3; CCC(=O)N(C[C@@H]1CCNC1=O)NC(
    =O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)OC
    c3ccccc3)[C@@H](C)OC(C)(C)C; CCC(=O)N(C[
    CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)[
    CH](NC(=O)OCc3ccccc3)[CH](C)OC(C)(C)C    		 benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)
    11645
    9GJ
    CHEMBL4060569    		 3 C19 H18 F4 N4 O5 InChI=1S/C19H18F4N4O5/c1-
    30-9-14(10-3-4-15(12(20)5
    -10)32-19(21,22)23)26-18(
    29)27-8-16(28)25-13-6-11(
    31-2)7-24-17(13)27/h3-7,1
    4H,8-9H2,1-2H3,(H,25,28)(
    H,26,29)/t14-/m1/s1;
    AWJSRXUQLSPAOI-CQSZACIVSA-N    		 COC[C@H](c1ccc(c(c1)F)OC(F)(F)F)NC(=O)N2
    CC(=O)Nc3c2ncc(c3)OC; COCC(c1ccc(c(c1)F)
    OC(F)(F)F)NC(=O)N2CC(=O)Nc3c2ncc(c3)OC;
    COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc12)c
    3ccc(OC(F)(F)F)c(F)c3; n1cc(cc2NC(=O)CN(
    c12)C(NC(c3cc(c(cc3)OC(F)(F)F)F)COC)=O)O
    C; COC[CH](NC(=O)N1CC(=O)Nc2cc(OC)cnc12)
    c3ccc(OC(F)(F)F)c(F)c3    		 N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
    11646
    9GK
    CHEMBL4171798    		 2 C19 H16 I N O4 InChI=1S/C19H16INO4/c20-1
    6-17(21-9-4-5-10-21)15(12
    -14(18(16)22)19(23)24)25-
    11-8-13-6-2-1-3-7-13/h1-7
    ,9-10,12,22H,8,11H2,(H,23
    ,24);
    SLRGCKWWQXFSSN-UHFFFAOYSA-N    		 c1ccc(cc1)CCOc2cc(c(c(c2n3cccc3)I)O)C(=O
    )O; OC(=O)c1cc(OCCc2ccccc2)c(n3cccc3)c(I
    )c1O    		 3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid
    11647
    9GL
    CHEMBL1553629
    ZINC000035636065    		 1 C24 H28 Cl N3 O InChI=1S/C24H28ClN3O/c1-2
    -20-21-16-18(25)8-11-22(2
    1)27-23(20)24(29)26-13-12
    -17-6-9-19(10-7-17)28-14-
    4-3-5-15-28/h6-11,16,27H,
    2-5,12-15H2,1H3,(H,26,29);
    AHFZDNYNXFMRFQ-UHFFFAOYSA-N    		 CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc3ccc(cc
    3)N4CCCCC4; CCc1c(nc2ccc(cc12)Cl)C(NCCc3
    ccc(cc3)N4CCCCC4)=O; CCc1c2cc(ccc2[nH]c1
    C(=O)NCCc3ccc(cc3)N4CCCCC4)Cl    		 5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide
    11648
    9GM    		 2 C10 H17 N6 O13 P3 InChI=1S/C10H17N6O13P3/c1
    1-10-13-7-4(8(19)14-10)12
    -2-16(7)9-6(18)5(17)3(28-
    9)1-27-32(25,26)29-31(23,
    24)15-30(20,21)22/h2-3,5-
    6,9,17-18H,1H2,(H,25,26)(
    H3,11,13,14,19)(H4,15,20,
    21,22,23,24)/t3-,5+,6-,9+
    /m0/s1;
    UQABYHGXWYXDTK-FULWYAMNSA-N    		 c1nc2c(n1[C@H]3[C@H]([C@@H]([C@@H](O3)CO
    P(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=
    O)N; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O
    )(NP(=O)(O)O)O)O)O)N=C(NC2=O)N; NC1=Nc2n
    (cnc2C(=O)N1)[C@@H]3O[C@@H](CO[P](O)(=O)
    O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@@H]3
    O; C2(=Nc1n(cnc1C(=O)N2)C3OC(C(O)C3O)COP
    (=O)(OP(O)(=O)NP(O)(=O)O)O)N; NC1=Nc2n(c
    nc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O
    )(=O)N[P](O)(O)=O)[CH](O)[CH]3O    		 2-amino-9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-L-xylofuranosyl}-1,9-dihydro-6H-purin-6-one
    11649
    9GN
    CHEMBL4168439    		 2 C14 H14 I N O3 S InChI=1S/C14H14INO3S/c1-2
    -7-20-10-8-9(14(18)19)13(
    17)11(15)12(10)16-5-3-4-6
    -16/h3-6,8,17H,2,7H2,1H3,
    (H,18,19);
    IUCGBTPKFYQLQH-UHFFFAOYSA-N    		 CCCSc1cc(c(c(c1n2cccc2)I)O)C(=O)O; CCCSc
    1cc(C(O)=O)c(O)c(I)c1n2cccc2    		 3-iodanyl-2-oxidanyl-5-propylsulfanyl-4-pyrrol-1-yl-benzoic acid
    11650
    9GP
    CHEMBL602684
    ZINC000045371349    		 1 C8 H15 N O7 InChI=1S/C8H15NO7/c10-1-3
    -5(13)6(14)7(15)8(16-3)9-
    4(12)2-11/h3,5-8,10-11,13
    -15H,1-2H2,(H,9,12)/t3-,5
    -,6+,7-,8-/m1/s1;
    DIGPTJYOVRRBRM-RHROMQPHSA-N    		 O=C(NC1OC(C(O)C(O)C1O)CO)CO; OC[CH]1O[CH
    ](NC(=O)CO)[CH](O)[CH](O)[CH]1O; C([C@@H
    ]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)CO)
    O)O)O)O; OC[C@H]1O[C@@H](NC(=O)CO)[C@H](
    O)[C@@H](O)[C@@H]1O; C(C1C(C(C(C(O1)NC(=
    O)CO)O)O)O)O    		 N-(hydroxyacetyl)-beta-D-glucopyranosylamine;
    N-(hydroxyacetyl)-beta-D-glucosylamine;
    N-(hydroxyacetyl)-D-glucosylamine;
    N-(hydroxyacetyl)-glucosylamine
    11651
    9GQ
    CHEMBL4164612    		 2 C15 H16 I N O4 InChI=1S/C15H16INO4/c1-2-
    3-8-21-11-9-10(15(19)20)1
    4(18)12(16)13(11)17-6-4-5
    -7-17/h4-7,9,18H,2-3,8H2,
    1H3,(H,19,20);
    JDSAVJOLSIWVGB-UHFFFAOYSA-N    		 CCCCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O; CCCC
    Oc1cc(C(O)=O)c(O)c(I)c1n2cccc2    		 5-butoxy-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid
    11652
    9GR
    CHEMBL5173162    		 1 C22 H20 Cl N5 O2 InChI=1S/C22H20ClN5O2/c1-
    28-18-5-4-13(26-17-6-8-25
    -21(23)15(17)11-24)10-14(
    18)19-20(22(28)29)30-9-7-
    16(27-19)12-2-3-12/h4-6,8
    ,10,12,16,27H,2-3,7,9H2,1
    H3,(H,25,26)/t16-/m1/s1;
    YYUZEYWEXPZHOG-MRXNPFEDSA-N    		 CN1c2ccc(cc2C3=C(C1=O)OCC[C@@H](N3)C4CC4
    )Nc5ccnc(c5C#N)Cl; CN1C(=O)C2=C(N[CH](CC
    O2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14; CN
    1C(=O)C2=C(N[C@H](CCO2)C3CC3)c4cc(Nc5ccn
    c(Cl)c5C#N)ccc14; CN1c2ccc(cc2C3=C(C1=O)
    OCCC(N3)C4CC4)Nc5ccnc(c5C#N)Cl    		 2-chloranyl-4-[[(2R)-2-cyclopropyl-7-methyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
    11653
    9GS    		 1 C29 H33 N5 O4 S InChI=1S/C29H33N5O4S/c1-3
    -39(36,37)21-10-6-19(7-11
    -21)16-30-28(35)34-17-29(
    14-4-5-15-29)26-23(34)13-
    12-22(33-26)24-25(20-8-9-
    20)31-18-32-27(24)38-2/h6
    -7,10-13,18,20H,3-5,8-9,1
    4-17H2,1-2H3,(H,30,35);
    PWIXSNKHPMGRRW-UHFFFAOYSA-N    		 c1(ccc(cc1)CNC(=O)N4CC2(CCCC2)c3nc(ccc34
    )c5c(OC)ncnc5C6CC6)S(CC)(=O)=O; CCS(=O)(
    =O)c1ccc(cc1)CNC(=O)N2CC3(CCCC3)c4c2ccc(
    n4)c5c(ncnc5OC)C6CC6; CC[S](=O)(=O)c1ccc
    (CNC(=O)N2CC3(CCCC3)c4nc(ccc24)c5c(OC)nc
    nc5C6CC6)cc1    		 5'-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-{[4-(ethylsulfonyl)phenyl]methyl}spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyridine]-1'(2'H)-carboxamide
    11654
    9GT
    CHEMBL4160123    		 2 C14 H12 I N O4 InChI=1S/C14H12INO4/c1-2-
    7-20-10-8-9(14(18)19)13(1
    7)11(15)12(10)16-5-3-4-6-
    16/h2-6,8,17H,1,7H2,(H,18
    ,19);
    AITKRWKTZZLHEV-UHFFFAOYSA-N    		 C=CCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O; OC(=
    O)c1cc(OCC=C)c(n2cccc2)c(I)c1O    		 3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid
    11655
    9GU    		 1 C14 H14 F3 N5 O InChI=1S/C14H14F3N5O/c15-
    14(16,17)11-1-3-12(4-2-11
    )20-7-9-21(10-8-20)13(23)
    22-6-5-18-19-22/h1-6H,7-1
    0H2;
    HHQYTTYRIFYYCO-UHFFFAOYSA-N    		 c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3
    ; FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccn
    n3; C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F
    )F)cc3    		 (1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone
    11656
    9GV
    CHEMBL4792689    		 1 C22 H20 F N5 O4 S InChI=1S/C22H20FN5O4S/c1-
    24-33(30,31)17-9-3-14(4-1
    0-17)11-25-21(29)19-12-26
    -22(32-2)20-18(19)13-27-2
    8(20)16-7-5-15(23)6-8-16/
    h3-10,12-13,24H,11H2,1-2H
    3,(H,25,29);
    XCGQNCJLJMSYMR-UHFFFAOYSA-N    		 CNS(=O)(=O)c1ccc(cc1)CNC(=O)c2cnc(c3c2cn
    n3c4ccc(cc4)F)OC; CN[S](=O)(=O)c1ccc(CNC
    (=O)c2cnc(OC)c3n(ncc23)c4ccc(F)cc4)cc1;
    c4(ccc(CNC(c3cnc(OC)c1c3cnn1c2ccc(cc2)F)
    =O)cc4)S(NC)(=O)=O    		 1-(4-fluorophenyl)-7-methoxy-N-{[4-(methylsulfamoyl)phenyl]methyl}-1H-pyrazolo[3,4-c]pyridine-4-carboxamide
    11657
    9GW
    CHEMBL4168045    		 2 C14 H14 I N O4 InChI=1S/C14H14INO4/c1-2-
    7-20-10-8-9(14(18)19)13(1
    7)11(15)12(10)16-5-3-4-6-
    16/h3-6,8,17H,2,7H2,1H3,(
    H,18,19);
    HDCGZTAEMHVMPH-UHFFFAOYSA-N    		 CCCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O; CCCOc
    1cc(C(O)=O)c(O)c(I)c1n2cccc2    		 3-iodanyl-2-oxidanyl-5-propoxy-4-pyrrol-1-yl-benzoic acid
    11658
    9GX
    CHEMBL4454483
    ZINC000008993398    		 1 C19 H24 N4 O2 InChI=1S/C19H24N4O2/c1-25
    -17-9-5-4-8-16(17)22-10-1
    2-23(13-11-22)19-20-15-7-
    3-2-6-14(15)18(24)21-19/h
    4-5,8-9H,2-3,6-7,10-13H2,
    1H3,(H,20,21,24);
    OQNRYQMRIGYPGK-UHFFFAOYSA-N    		 COc1ccccc1N2CCN(CC2)C3=NC4=C(CCCC4)C(=O)
    N3; c1(ccccc1OC)N4CCN(C=3NC(C=2CCCCC=2N=
    3)=O)CC4    		 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
    11659
    9GY
    CHEMBL4203897    		 2 C24 H23 N3 O4 InChI=1S/C24H23N3O4/c1-15
    -14-26(24(30)22-8-5-11-31
    -22)21-13-18(9-10-20(21)2
    7(15)16(2)28)17-6-4-7-19(
    12-17)23(29)25-3/h4-13,15
    H,14H2,1-3H3,(H,25,29)/t1
    5-/m0/s1;
    BNLUHUAAWOCZIZ-HNNXBMFYSA-N    		 CC1CN(c2cc(ccc2N1C(=O)C)c3cccc(c3)C(=O)N
    C)C(=O)c4ccco4; CNC(=O)c1cccc(c1)c2ccc3N
    ([CH](C)CN(C(=O)c4occc4)c3c2)C(C)=O; C[C
    @H]1CN(c2cc(ccc2N1C(=O)C)c3cccc(c3)C(=O)
    NC)C(=O)c4ccco4; CNC(=O)c1cccc(c1)c3cc2N
    (CC(N(c2cc3)C(=O)C)C)C(=O)c4ccco4; CNC(=
    O)c1cccc(c1)c2ccc3N([C@@H](C)CN(C(=O)c4o
    ccc4)c3c2)C(C)=O    		 3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide
    11660
    9GZ
    CHEMBL4168268    		 2 C17 H11 F I N O3 InChI=1S/C17H11FINO3/c18-
    11-5-3-10(4-6-11)12-9-13(
    17(22)23)16(21)14(19)15(1
    2)20-7-1-2-8-20/h1-9,21H,
    (H,22,23);
    PZAQSVDHGPHHRK-UHFFFAOYSA-N    		 OC(=O)c1cc(c2ccc(F)cc2)c(n3cccc3)c(I)c1O
    ; c1ccn(c1)c2c(cc(c(c2I)O)C(=O)O)c3ccc(c
    c3)F    		 5-(4-fluorophenyl)-3-iodanyl-2-oxidanyl-4-pyrrol-1-yl-benzoic acid
    11661
    9H2
    CHEMBL4172014    		 2 C11 H9 I2 N O2 InChI=1S/C11H9I2NO2/c12-8
    -5-7(6-15)11(16)9(13)10(8
    )14-3-1-2-4-14/h1-5,15-16
    H,6H2;
    AGXLMIQMLKHIFZ-UHFFFAOYSA-N    		 OCc1cc(I)c(n2cccc2)c(I)c1O; c1ccn(c1)c2c
    (cc(c(c2I)O)CO)I    		 6-(hydroxymethyl)-2,4-bis(iodanyl)-3-pyrrol-1-yl-phenol
    11662
    9H3
    CHEMBL4575275    		 1 C20 H21 N3 O3 InChI=1S/C20H21N3O3/c24-1
    7-13-5-1-3-7-15(13)21-19(
    22-17)23-11-9-20(10-12-23
    )14-6-2-4-8-16(14)26-18(2
    0)25/h2,4,6,8H,1,3,5,7,9-
    12H2,(H,21,22,24);
    XGTNOTWEBRRAKO-UHFFFAOYSA-N    		 O=C1NC(=NC2=C1CCCC2)N3CCC4(CC3)C(=O)Oc5c
    cccc45; c1ccc2c(c1)C3(CCN(CC3)C4=NC5=C(C
    CCC5)C(=O)N4)C(=O)O2; C15(C(Oc2c1cccc2)=
    O)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5    		 1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one
    11663
    9H4
    CHEMBL4092714    		 3 C37 H50 N6 O9 S InChI=1S/C37H50N6O9S/c1-2
    2-31(39-28-18-24(50-6)14-
    15-26(28)38-22)51-25-19-2
    9-30(44)41-37(33(46)42-53
    (48,49)36(5)16-17-36)20-2
    3(37)12-10-8-7-9-11-13-27
    (32(45)43(29)21-25)40-34(
    47)52-35(2,3)4/h10,12,14-
    15,18,23,25,27,29H,7-9,11
    ,13,16-17,19-21H2,1-6H3,(
    H,40,47)(H,41,44)(H,42,46
    )/b12-10-/t23-,25-,27+,29
    +,37-/m1/s1;
    OCYIAXNHVLIDIT-IIVIQOIMSA-N    		 COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH
    ](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)
    (=O)C6(C)CC6)NC(=O)OC(C)(C)C)nc2c1; Cc1c
    (nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCC
    CCCC(C(=O)N4C3)NC(=O)OC(C)(C)C)C(=O)NS(=
    O)(=O)C6(CC6)C; Cc1c(nc2cc(ccc2n1)OC)O[C
    @@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCC
    CC[C@@H](C(=O)N4C3)NC(=O)OC(C)(C)C)C(=O)
    NS(=O)(=O)C6(CC6)C; COc1ccc2nc(C)c(O[C@@
    H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@
    @H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)C
    C6)NC(=O)OC(C)(C)C)nc2c1; c6(OC2CC3C(=O)
    NC4(C(NS(C1(CC1)C)(=O)=O)=O)C(C=CCCCCCC(
    C(N3C2)=O)NC(=O)OC(C)(C)C)C4)nc5cc(OC)cc
    c5nc6C    		 tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
    11664
    9H5
    CHEMBL4168664    		 2 C16 H17 I2 N3 O2 InChI=1S/C16H17I2N3O2/c1-
    19-6-8-21(9-7-19)16(23)11
    -10-12(17)14(13(18)15(11)
    22)20-4-2-3-5-20/h2-5,10,
    22H,6-9H2,1H3;
    GGYKNHZCHUFDBZ-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2cc(I)c(n3cccc3)c(I)c2O
    ; CN1CCN(CC1)C(=O)c2cc(c(c(c2O)I)n3cccc3
    )I    		 [3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-phenyl]-(4-methylpiperazin-1-yl)methanone
    11665
    9H6    		 1 C21 H24 N4 O2 InChI=1S/C21H24N4O2/c1-24
    -17-9-5-3-7-15(17)21(19(2
    4)27)10-12-25(13-11-21)20
    -22-16-8-4-2-6-14(16)18(2
    6)23-20/h3,5,7,9H,2,4,6,8
    ,10-13H2,1H3,(H,22,23,26);
    QGWDNAJCJCGIMZ-UHFFFAOYSA-N    		 C15(C(N(C)c2ccccc12)=O)CCN(C=4NC(C=3CCCC
    C=3N=4)=O)CC5; CN1c2ccccc2C3(C1=O)CCN(CC
    3)C4=NC5=C(CCCC5)C(=O)N4; CN1C(=O)C2(CCN
    (CC2)C3=NC4=C(CCCC4)C(=O)N3)c5ccccc15    		 1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one
    11666
    9H7    		 1 C38 H46 N6 O8 S2 InChI=1S/C38H46N6O8S2/c1-
    37(2,3)52-36(48)41-28-15-
    8-6-4-5-7-12-23-21-38(23,
    35(47)43-54(49,50)25-17-1
    8-25)42-32(45)29-20-24(22
    -44(29)34(28)46)51-33-31(
    30-16-11-19-53-30)39-26-1
    3-9-10-14-27(26)40-33/h7,
    9-14,16,19,23-25,28-29H,4
    -6,8,15,17-18,20-22H2,1-3
    H3,(H,41,48)(H,42,45)(H,4
    3,47)/b12-7-/t23-,24-,28+
    ,29+,38-/m1/s1;
    XPJKLRKWYFSTBR-LZFWIHPHSA-N    		 CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[
    C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4nc5c
    cccc5nc4c6sccc6)C(=O)N[S](=O)(=O)C7CC7;
    CC(C)(C)OC(=O)N[CH]1CCCCCC=C[CH]2C[C]2(N
    C(=O)[CH]3C[CH](CN3C1=O)Oc4nc5ccccc5nc4c
    6sccc6)C(=O)N[S](=O)(=O)C7CC7; CC(C)(C)O
    C(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O
    )Oc4c(nc5ccccc5n4)c6cccs6)C(=O)NS(=O)(=O
    )C7CC7; CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[
    C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O
    )Oc4c(nc5ccccc5n4)c6cccs6)C(=O)NS(=O)(=O
    )C7CC7; c3(c1cccs1)c(nc2ccccc2n3)OC4CN5C
    (C4)C(NC6(C(C=CCCCCCC(C5=O)NC(=O)OC(C)(C
    )C)C6)C(NS(C7CC7)(=O)=O)=O)=O
    11667
    9H8
    ZINC000034511078    		 1 C6 H11 F3 N2 O2 S InChI=1S/C6H11F3N2O2S/c7-
    6(8,9)14(12,13)11-4-5-2-1
    -3-10-5/h5,10-11H,1-4H2/t
    5-/m0/s1;
    RIWFUAUXWIEOTK-YFKPBYRVSA-N    		 C1CC(NC1)CNS(=O)(=O)C(F)(F)F; C1C[C@H](N
    C1)CNS(=O)(=O)C(F)(F)F; FC(F)(F)[S](=O)(
    =O)NC[CH]1CCCN1; FC(F)(F)[S](=O)(=O)NC[C
    @@H]1CCCN1    		 1,1,1-tris(fluoranyl)-~{N}-[[(2~{S})-pyrrolidin-2-yl]methyl]methanesulfonamide
    11668
    9H9
    CHEMBL4448872    		 1 C22 H26 F2 N4 O2 InChI=1S/C22H26F2N4O2/c23
    -14-11-16(24)19-18(12-14)
    28(9-10-29)13-22(19)5-7-2
    7(8-6-22)21-25-17-4-2-1-3
    -15(17)20(30)26-21/h11-12
    ,29H,1-10,13H2,(H,25,26,3
    0);
    FZQYCOUBRJEYBC-UHFFFAOYSA-N    		 OCCN1CC2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)
    c5c(F)cc(F)cc15; c1c(cc(c2c1N(CC23CCN(CC
    3)C4=NC5=C(CCCC5)C(=O)N4)CCO)F)F; C15(CN
    (c2c1c(cc(F)c2)F)CCO)CCN(C=4NC(C=3CCCCC=
    3N=4)=O)CC5    		 2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
    11669
    9HA    		 1 C30 H47 N5 O7 InChI=1S/C30H47N5O7/c1-20
    (42-30(3,4)5)26(33-29(40)
    41-19-23-14-10-7-11-15-23
    )28(39)32-24(18-22-12-8-6
    -9-13-22)27(38)34-35(21(2
    )36)17-16-25(31)37/h7,10-
    11,14-15,20,22,24,26H,6,8
    -9,12-13,16-19H2,1-5H3,(H
    2,31,37)(H,32,39)(H,33,40
    )(H,34,38)/t20-,24+,26+/m
    1/s1;
    SHNDMVPNEQWUDZ-PSUQPPDWSA-N    		 C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1
    )C(=O)N[C@@H](CC2CCCCC2)C(=O)NN(CCC(N)=O
    )C(C)=O; CC(C(C(=O)NC(CC1CCCCC1)C(=O)NN(
    CCC(=O)N)C(=O)C)NC(=O)OCc2ccccc2)OC(C)(C
    )C; C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1
    )C(=O)NN(CCC(=O)N)C(=O)C)NC(=O)OCc2ccccc
    2)OC(C)(C)C; CC(=O)N(CCC(N)=O)NC(=O)C(NC
    (=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC1
    CCCCC1; C[CH](OC(C)(C)C)[CH](NC(=O)OCc1c
    cccc1)C(=O)N[CH](CC2CCCCC2)C(=O)NN(CCC(N
    )=O)C(C)=O    		 benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
    11670
    9HB
    CHEMBL556489
    ZINC000001683870    		 8 C6 H10 O4 InChI=1S/C6H10O4/c1-9-5(7
    )3-4-6(8)10-2/h3-4H2,1-2H
    3;
    MUXOBHXGJLMRAB-UHFFFAOYSA-N    		 COC(=O)CCC(=O)OC Dimethyl fumarate
    11671
    9HC    		 12 C16 H15 Br N O6 P InChI=1S/C16H17BrNO6P/c1-
    10-16(20)14(12(8-18-10)9-
    24-25(21,22)23)6-7-15(19)
    11-2-4-13(17)5-3-11/h2-5,
    8,20H,6-7,9H2,1H3,(H2,21,
    22,23)/p-2;
    LURUZQWETZCIOP-UHFFFAOYSA-L    		 Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2cc
    c(Br)cc2)c1O; Cc1c(c(c(cn1)COP(=O)([O-])
    [O-])CCC(=O)c2ccc(cc2)Br)O    		 [4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate
    11672
    9HD    		 2 C29 H43 N5 O5 InChI=1S/C29H43N5O5/c35-2
    5-6-1-13-30(25)18-11-22(3
    2-15-3-8-27(32)37)20-24(3
    4-17-5-10-29(34)39)21-23(
    33-16-4-9-28(33)38)12-19-
    31-14-2-7-26(31)36/h3,15,
    22-24H,1-2,4-14,16-21H2/t
    22-,23-,24-/m1/s1;
    UBULRTDFHFSWCU-WXFUMESZSA-N    		 C1CC(=O)N(C1)CC[C@H](C[C@@H](C[C@@H](CCN
    2CCCC2=O)N3C=CCC3=O)N4CCCC4=O)N5CCCC5=O;
    C1=CN(C(C1)=O)C(CC(CC(N2C(CCC2)=O)CCN3C
    (=O)CCC3)N4C(CCC4)=O)CCN5C(CCC5)=O; O=C1
    CCCN1CC[CH](C[CH](C[CH](CCN2CCCC2=O)N3C=
    CCC3=O)N4CCCC4=O)N5CCCC5=O; O=C1CCCN1CC[
    C@H](C[C@@H](C[C@@H](CCN2CCCC2=O)N3C=CCC
    3=O)N4CCCC4=O)N5CCCC5=O; C1CC(=O)N(C1)CC
    C(CC(CC(CCN2CCCC2=O)N3C=CCC3=O)N4CCCC4=O
    )N5CCCC5=O    		 1-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1,3-dihydro-2H-pyrrol-2-one;
    Polyvinylpyrrolidone K15
    11673
    9HE    		 0 C17 H17 N7 InChI=1S/C17H17N7/c18-15-
    13-14(11-7-10-5-6-19-16(1
    0)20-8-11)23-24(12-3-1-2-
    4-12)17(13)22-9-21-15/h5-
    9,12H,1-4H2,(H,19,20)(H2,
    18,21,22);
    NVRXTLZYXZNATH-UHFFFAOYSA-N    		 c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC
    5)N; Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C
    5CCCC5    		 1-cyclopentyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
    11674
    9HF
    CHEMBL2146901
    ZINC000095562016    		 9 C22 H25 N3 O2 InChI=1S/C22H25N3O2/c1-13
    -10-15-16(22(4,5)9-8-21(1
    5,2)3)12-19(13)25-18-7-6-
    14(20(26)27)11-17(18)23-2
    4-25/h6-7,10-12H,8-9H2,1-
    5H3,(H,26,27);
    QSRQAKVNYDAVIT-UHFFFAOYSA-N    		 Cc1cc2c(cc1n3c4ccc(cc4nn3)C(=O)O)C(CCC2(
    C)C)(C)C; Cc1cc2c(cc1n3nnc4cc(ccc34)C(O)
    =O)C(C)(C)CCC2(C)C    		 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid;
    1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)-1H-benzotriazole-5-carboxylic acid
    11675
    9HG
    CHEMBL4094717    		 4 C22 H33 N5 O2 InChI=1S/C22H33N5O2/c1-26
    -11-9-15(10-12-26)23-21-1
    7-13-19(28-3)20(29-4)14-1
    8(17)24-22(25-21)27(2)16-
    7-5-6-8-16/h13-16H,5-12H2
    ,1-4H3,(H,23,24,25);
    YBQHFHPOKHPBRB-UHFFFAOYSA-N    		 c13cc(c(cc1c(NC2CCN(C)CC2)nc(n3)N(C)C4CC
    CC4)OC)OC; CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2
    )N(C)C4CCCC4)OC)OC; COc1cc2nc(nc(NC3CCN(
    C)CC3)c2cc1OC)N(C)C4CCCC4    		 N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
    11676
    9HH
    CHEMBL4228040    		 1 C19 H16 N2 O2 S InChI=1S/C19H16N2O2S/c1-2
    4(22,23)21-18-12-5-3-8-14
    (18)16-10-6-9-15-13-7-2-4
    -11-17(13)20-19(15)16/h2-
    12,20-21H,1H3;
    FKXDARRJLQDNOV-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccccc1c2cccc3c2[nH]c4cccc
    c34; CS(=O)(=O)Nc1ccccc1c2cccc3c2[nH]c4c
    3cccc4    		 ~{N}-[2-(9~{H}-carbazol-1-yl)phenyl]methanesulfonamide
    11677
    9HI
    CHEMBL1207424
    ZINC000024974037    		 8 C33 H35 F2 N3 O7 S InChI=1S/C33H35F2N3O7S/c1
    -19(2)30-32(46(44,45)37-2
    5-13-7-22(8-14-25)33(36)4
    3)29(20-3-9-23(34)10-4-20
    )31(21-5-11-24(35)12-6-21
    )38(30)16-15-26(39)17-27(
    40)18-28(41)42/h3-14,19,2
    6-27,37,39-40H,15-18H2,1-
    2H3,(H2,36,43)(H,41,42)/t
    26-,27-/m1/s1;
    IYYNBGFAAGBIAX-KAYWLYCHSA-N    		 CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(c2cc
    c(F)cc2)c(c3ccc(F)cc3)c1[S](=O)(=O)Nc4cc
    c(cc4)C(N)=O; CC(C)c1n(CC[C@@H](O)C[C@@H
    ](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)
    c1[S](=O)(=O)Nc4ccc(cc4)C(N)=O; O=C(N)c1
    ccc(cc1)NS(=O)(=O)c3c(c(c2ccc(F)cc2)n(c3
    C(C)C)CCC(O)CC(O)CC(=O)O)c4ccc(F)cc4; CC
    (C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc
    2)F)c3ccc(cc3)F)S(=O)(=O)Nc4ccc(cc4)C(=O
    )N; CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)
    O)O)O)c2ccc(cc2)F)c3ccc(cc3)F)S(=O)(=O)N
    c4ccc(cc4)C(=O)N    		 (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid
    11678
    9HJ
    CHEMBL4072211    		 4 C20 H31 N5 O2 InChI=1S/C20H31N5O2/c1-6-
    9-25(3)20-22-16-13-18(27-
    5)17(26-4)12-15(16)19(23-
    20)21-14-7-10-24(2)11-8-1
    4/h12-14H,6-11H2,1-5H3,(H
    ,21,22,23);
    RCWUUMJJJVFQSV-UHFFFAOYSA-N    		 CCCN(C)c1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC
    )OC; CCCN(C)c1nc(NC2CCN(C)CC2)c3cc(OC)c(
    OC)cc3n1; c12nc(nc(c1cc(c(c2)OC)OC)NC3CC
    N(C)CC3)N(C)CCC    		 6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine
    11679
    9HK
    ZINC000002848314    		 2 C13 H12 N2 O4 S InChI=1S/C13H12N2O4S/c14-
    20(18,19)13-7-3-11(4-8-13
    )9-10-1-5-12(6-2-10)15(16
    )17/h1-8H,9H2,(H2,14,18,1
    9);
    BTYDYHYETOUTRB-UHFFFAOYSA-N    		 c1cc(ccc1Cc2ccc(cc2)S(=O)(=O)N)[N+](=O)[
    O-]; N[S](=O)(=O)c1ccc(Cc2ccc(cc2)[N+]([
    O-])=O)cc1    		 4-[(4-nitrophenyl)methyl]benzenesulfonamide
    11680
    9HL
    ZINC000263620465    		 4 C19 H20 F N5 InChI=1S/C19H20FN5/c20-16
    -3-1-2-14(10-16)18-11-15(
    18)12-21-6-4-17-5-7-23-19
    (24-17)25-9-8-22-13-25/h1
    -3,5,7-10,13,15,18,21H,4,
    6,11-12H2/t15-,18-/m0/s1;
    GLFSJKKKONEYJI-YJBOKZPZSA-N    		 Fc1cccc(c1)C2CC2CNCCc3nc(ncc3)n4ccnc4; F
    c1cccc(c1)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4
    ccnc4; c1cc(cc(c1)F)[C@@H]2C[C@H]2CNCCc3
    ccnc(n3)n4ccnc4; c1cc(cc(c1)F)C2CC2CNCCc
    3ccnc(n3)n4ccnc4; Fc1cccc(c1)[CH]2C[CH]2
    CNCCc3ccnc(n3)n4ccnc4    		 N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine;
    2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)-N-(2-(3-FLUOROPHENYL)CYCLOPROPYLMETHYL)ETHAN-1-AMINE
    11681
    9HN    		 1 C27 H29 Cl N4 O3 InChI=1S/C27H29ClN4O3/c1-
    7-8-20(26(33)35-27(3,4)5)
    24-25-31-30-16(2)32(25)22
    -14-13-19(34-6)15-21(22)2
    3(29-24)17-9-11-18(28)12-
    10-17/h7,9-15,20,24H,1,8H
    2,2-6H3/t20-,24+/m1/s1;
    AUNFEHAUQMKWPP-YKSBVNFPSA-N    		 COc1ccc2n3c(C)nnc3[C@@H](N=C(c4ccc(Cl)cc
    4)c2c1)[C@@H](CC=C)C(=O)OC(C)(C)C; Cc1nn
    c2n1-c3ccc(cc3C(=N[C@H]2[C@@H](CC=C)C(=O
    )OC(C)(C)C)c4ccc(cc4)Cl)OC; Cc1nnc2n1-c3
    ccc(cc3C(=NC2C(CC=C)C(=O)OC(C)(C)C)c4ccc
    (cc4)Cl)OC; COc1ccc2n3c(C)nnc3[CH](N=C(c
    4ccc(Cl)cc4)c2c1)[CH](CC=C)C(=O)OC(C)(C)
    C    		 ~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
    11682
    9HO
    CHEMBL1230670
    DB07302
    ZINC000004655401    		 4 C18 H32 O3 InChI=1S/C18H32O3/c1-2-3-
    4-5-6-8-11-14-17(19)15-12
    -9-7-10-13-16-18(20)21/h6
    ,8,11,14,17,19H,2-5,7,9-1
    0,12-13,15-16H2,1H3,(H,20
    ,21)/b8-6-,14-11+/t17-/m1
    /s1;
    NPDSHTNEKLQQIJ-UINYOVNOSA-N    		 CCCCC\C=C/C=C/[C@H](CCCCCCCC(=O)O)O; CCC
    CCC=CC=C[CH](O)CCCCCCCC(O)=O; CCCCCC=CC=
    CC(CCCCCCCC(=O)O)O; CCCCC\C=C/C=C/[C@@H]
    (O)CCCCCCCC(O)=O; O=C(O)CCCCCCCC(O)\C=C\
    C=C/CCCCC    		 (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid
    11683
    9HP
    CHEMBL248643
    DB03623
    ZINC000002047421    		 1 C18 H12 N2 O InChI=1S/C18H12N2O/c21-15
    -4-1-12(2-5-15)14-9-16-17
    -11-19-8-7-13(17)3-6-18(1
    6)20-10-14/h1-11,21H;
    IUSSGTWHFMSCOY-UHFFFAOYSA-N    		 Oc1ccc(cc1)c2cnc3ccc4ccncc4c3c2; n2cc(c1
    ccc(O)cc1)cc4c2ccc3ccncc34; c1cc2c(cc(cn
    2)c3ccc(cc3)O)c4c1ccnc4    		 9-(4-HYDROXYPHENYL)-2,7-PHENANTHROLINE
    11684
    9HQ    		 1 C23 H24 Cl N5 O2 InChI=1S/C23H24ClN5O2/c1-
    5-25-23(30)13(2)20-22-28-
    27-14(3)29(22)19-12-17(31
    -4)10-11-18(19)21(26-20)1
    5-6-8-16(24)9-7-15/h6-13,
    20H,5H2,1-4H3,(H,25,30)/t
    13-,20+/m1/s1;
    SWPWVZYAERLDQC-XCLFUZPHSA-N    		 CCNC(=O)C(C)C1c2nnc(n2-c3cc(ccc3C(=N1)c4
    ccc(cc4)Cl)OC)C; CCNC(=O)[C@H](C)[C@H]1c
    2nnc(n2-c3cc(ccc3C(=N1)c4ccc(cc4)Cl)OC)C
    ; CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c
    3ccc(OC)cc3n4c(C)nnc14; CCNC(=O)[C@H](C)
    [C@@H]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(
    C)nnc14    		 (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
    11685
    9HR
    CHEMBL5075556    		 1 C26 H36 F N5 O2 InChI=1S/C26H36FN5O2/c1-5
    -18-13-24(34)22(27)14-21(
    18)19-11-20-15-29-26(28-9
    -7-6-8-10-32(3)4)31-25(20
    )23(12-19)30-17(2)16-33/h
    11-15,17,30,33-34H,5-10,1
    6H2,1-4H3,(H,28,29,31)/t1
    7-/m0/s1;
    XUZGLJHOFPPBEF-KRWDZBQOSA-N    		 CCc1cc(c(cc1c2cc3cnc(nc3c(c2)NC(C)CO)NCC
    CCCN(C)C)F)O; CCc1cc(c(cc1c2cc3cnc(nc3c(
    c2)N[C@@H](C)CO)NCCCCCN(C)C)F)O; CCc1cc(
    O)c(F)cc1c2cc(N[C@@H](C)CO)c3nc(NCCCCCN(
    C)C)ncc3c2; CCc1cc(O)c(F)cc1c2cc(N[CH](C
    )CO)c3nc(NCCCCCN(C)C)ncc3c2    		 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol
    11686
    9HS
    CHEMBL5285600    		 2 C24 H26 Cl N3 O3 InChI=1S/C24H26ClN3O3/c1-
    17(18-5-3-2-4-6-18)13-22(
    29)27-11-9-24(31,10-12-27
    )15-28-16-26-21-14-19(25)
    7-8-20(21)23(28)30/h2-8,1
    4,16-17,31H,9-13,15H2,1H3
    /t17-/m0/s1;
    YRRYGKYWFQIDQT-KRWDZBQOSA-N    		 C[CH](CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(Cl)c
    cc3C2=O)c4ccccc4; c1c(ccc2C(=O)N(C=Nc12)
    CC3(CCN(CC3)C(CC(c4ccccc4)C)=O)O)Cl; C[C
    @@H](CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C2=
    O)Cl)O)c4ccccc4; CC(CC(=O)N1CCC(CC1)(CN2
    C=Nc3cc(ccc3C2=O)Cl)O)c4ccccc4; C[C@@H](
    CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(Cl)ccc3C2=
    O)c4ccccc4    		 7-chloro-3-({4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
    11687
    9HT    		 1 C24 H26 Cl N5 O2 InChI=1S/C24H26ClN5O2/c1-
    5-18(24(31)26-6-2)22-23-2
    9-28-14(3)30(23)20-12-11-
    17(32-4)13-19(20)21(27-22
    )15-7-9-16(25)10-8-15/h7-
    13,18,22H,5-6H2,1-4H3,(H,
    26,31)/t18-,22+/m1/s1;
    CNRGCXBSRCBICF-GCJKJVERSA-N    		 CCC(C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)
    Cl)OC)C)C(=O)NCC; CCNC(=O)[CH](CC)[CH]1N
    =C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14;
    CC[C@H]([C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c
    4ccc(cc4)Cl)OC)C)C(=O)NCC; CCNC(=O)[C@H]
    (CC)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3
    n4c(C)nnc14    		 (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide
    11688
    9HU
    CHEMBL5282807    		 1 C22 H15 N O8 S InChI=1S/C22H15NO8S/c1-11
    (24)31-16-8-4-5-9-17(16)3
    2(29,30)23-15-10-14-18(22
    (28)21(15)27)20(26)13-7-3
    -2-6-12(13)19(14)25/h2-10
    ,23,27-28H,1H3;
    NEUJCAPQABFKCJ-UHFFFAOYSA-N    		 CC(=O)Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4c
    cccc4C(=O)c3c(O)c2O; CC(=O)Oc1ccccc1S(=O
    )(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O;
    c1ccc2c(c1)C(c3c(C2=O)cc(c(c3O)O)NS(=O)(
    c4c(cccc4)OC(=O)C)=O)=O    		 2-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl]phenyl acetate;
    2-(N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfamoyl)phenyl acetate
    11689
    9HV    		 2 C14 H28 N O12 P InChI=1S/C14H28NO12P/c16-
    3-6-9(19)13(7(4-17)15(6)1
    -2-28(23,24)25)27-14-12(2
    2)11(21)10(20)8(5-18)26-1
    4/h6-14,16-22H,1-5H2,(H2,
    23,24,25)/t6-,7-,8-,9-,10
    -,11+,12-,13-,14-/m1/s1;
    QLKUMDMMFYIFJS-IDWYSJKESA-N    		 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)
    N(CC[P](O)(O)=O)[C@@H]2CO)[C@H](O)[C@@H]
    (O)[C@@H]1O; C(CP(=O)(O)O)N1C(C(C(C1CO)O
    C2C(C(C(C(O2)CO)O)O)O)O)CO; C(CP(=O)(O)O
    )N1[C@@H]([C@H]([C@@H]([C@H]1CO)O[C@@H]2
    [C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)
    CO; C1(N(CCP(O)(O)=O)C(CO)C(C1O)OC2C(O)C
    (C(C(CO)O2)O)O)CO; OC[CH]1O[CH](O[CH]2[C
    H](O)[CH](CO)N(CC[P](O)(O)=O)[CH]2CO)[CH
    ](O)[CH](O)[CH]1O    		 {2-[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]ethyl}phosphonic acid
    11690
    9HW
    CHEMBL5077481    		 1 C23 H24 Cl N5 O2 InChI=1S/C23H24ClN5O2/c1-
    5-25-23(30)13(2)20-22-28-
    27-14(3)29(22)19-11-10-17
    (31-4)12-18(19)21(26-20)1
    5-6-8-16(24)9-7-15/h6-13,
    20H,5H2,1-4H3,(H,25,30)/t
    13-,20+/m1/s1;
    LTQHMHHEKFOBRX-XCLFUZPHSA-N    		 CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3c
    c(OC)ccc3n4c(C)nnc14; CCNC(=O)[C@H](C)[C
    @@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)
    nnc14; CCNC(=O)[C@H](C)[C@H]1c2nnc(n2-c3
    ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C; CCNC(=O)
    C(C)C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)
    Cl)OC)C    		 (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
    11691
    9HX
    CHEMBL1230671
    DB04095
    ZINC000012504135    		 3 C6 H5 N3 O InChI=1S/C6H5N3O/c10-6-5-
    4(1-2-7-5)8-3-9-6/h1-3,7H
    ,(H,8,9,10);
    UWMXUDUWVFWJPX-UHFFFAOYSA-N    		 O=C1NC=Nc2cc[nH]c12; c1c[nH]c2c1N=CNC2=O
    ; O=C1c2c(N=CN1)ccn2    		 9-DEAZAHYPOXANTHINE
    11692
    9HY    		 2 C27 H24 N4 O5 InChI=1S/C27H24N4O5/c1-17
    -21-14-19(16-28)8-9-20(21
    )22(30(3)18(2)32)15-25(17
    )36-24-7-5-4-6-23(24)35-1
    3-12-31-11-10-26(33)29-27
    (31)34/h4-11,14-15H,12-13
    H2,1-3H3,(H,29,33,34);
    BUPXJFBLNQOLSS-UHFFFAOYSA-N    		 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)N
    C4=O)N(C)C(=O)C)C#N; CN(C(C)=O)c1cc(Oc2c
    cccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C
    #N; CC(=O)N(C)c1c4ccc(C#N)cc4c(C)c(c1)Oc
    2c(cccc2)OCCN3C(NC(C=C3)=O)=O    		 N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide
    11693
    9HZ    		 4 C24 H23 Cl N4 O3 InChI=1S/C24H23ClN4O3/c1-
    5-6-18(24(30)32-4)22-23-2
    8-27-14(2)29(23)20-12-11-
    17(31-3)13-19(20)21(26-22
    )15-7-9-16(25)10-8-15/h5,
    7-13,18,22H,1,6H2,2-4H3/t
    18-,22+/m1/s1;
    LNODZYMQLCXVKL-GCJKJVERSA-N    		 Cc1nnc2n1-c3ccc(cc3C(=NC2C(CC=C)C(=O)OC)
    c4ccc(cc4)Cl)OC; Cc1nnc2n1-c3ccc(cc3C(=N
    [C@H]2[C@@H](CC=C)C(=O)OC)c4ccc(cc4)Cl)O
    C; COC(=O)[C@H](CC=C)[C@@H]1N=C(c2ccc(Cl
    )cc2)c3cc(OC)ccc3n4c(C)nnc14; COC(=O)[CH
    ](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc
    3n4c(C)nnc14    		 methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
    11694
    9I0
    CHEMBL471498
    DB01252
    ZINC000001482913    		 1 C19 H25 N O3 InChI=1S/C19H25NO3/c21-18
    (20-12-15-8-4-5-9-16(15)1
    3-20)11-17(19(22)23)10-14
    -6-2-1-3-7-14/h1-3,6-7,15
    -17H,4-5,8-13H2,(H,22,23)
    /t15-,16+,17-/m0/s1;
    WPGGHFDDFPHPOB-BBWFWOEESA-N    		 c1ccc(cc1)CC(CC(=O)N2CC3CCCCC3C2)C(=O)O;
    OC(=O)[CH](CC(=O)N1C[CH]2CCCC[CH]2C1)Cc
    3ccccc3; c1ccc(cc1)C[C@@H](CC(=O)N2C[C@H
    ]3CCCC[C@H]3C2)C(=O)O; OC(=O)[C@H](CC(=O
    )N1C[C@@H]2CCCC[C@@H]2C1)Cc3ccccc3    		 (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxidanylidene-2-(phenylmethyl)butanoic acid;
    Mitiglinide
    11695
    9I2
    CHEMBL5078647    		 1 C19 H21 F N4 O2 InChI=1S/C19H21FN4O2/c1-3
    -11-6-17(26)15(20)7-14(11
    )12-4-13-8-22-19(21)24-18
    (13)16(5-12)23-10(2)9-25/
    h4-8,10,23,25-26H,3,9H2,1
    -2H3,(H2,21,22,24)/t10-/m
    0/s1;
    LICCUQPKNWSBNT-JTQLQIEISA-N    		 CCc1cc(c(cc1c2cc3cnc(nc3c(c2)N[C@@H](C)C
    O)N)F)O; CCc1cc(O)c(F)cc1c2cc(N[CH](C)CO
    )c3nc(N)ncc3c2; CCc1cc(c(cc1c2cc3cnc(nc3
    c(c2)NC(C)CO)N)F)O; CCc1cc(O)c(F)cc1c2cc
    (N[C@@H](C)CO)c3nc(N)ncc3c2    		 4-[2-azanyl-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol
    11696
    9I3    		 25 C25 H21 Cl2 N3 O InChI=1S/C25H21Cl2N3O/c26
    -19-8-6-17(7-9-19)15-30-2
    4-22(5-2-11-28-24)21-10-1
    2-29(16-23(21)25(30)31)14
    -18-3-1-4-20(27)13-18/h1-
    9,11,13H,10,12,14-16H2;
    JCFSCDLNZWVEMF-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)CN2CCC3=C(C2)C(=O)N(c4c3cc
    cn4)Cc5ccc(cc5)Cl; Clc1ccc(CN2C(=O)C3=C(
    CCN(Cc4cccc(Cl)c4)C3)c5cccnc25)cc1    		 3-[(3-chlorophenyl)methyl]-6-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-pyrido[2,3-c][2,7]naphthyridin-5-one
    11697
    9I4    		 2 C46 H41 N3 O7 InChI=1S/C46H41N3O7/c1-30
    -9-13-40-36(23-30)38(27-4
    4(50)51)42(55-40)15-11-32
    -5-3-7-34(25-32)29-49-21-
    19-48(20-22-49)18-17-47-4
    6(54)35-8-4-6-33(26-35)12
    -16-43-39(28-45(52)53)37-
    24-31(2)10-14-41(37)56-43
    /h3-10,13-14,23-26H,17-22
    ,27-29H2,1-2H3,(H,47,54)(
    H,50,51)(H,52,53);
    PBDFKGPSHQGUAI-UHFFFAOYSA-N    		 O=C(O)Cc1c2cc(C)ccc2oc1C#Cc1cccc(c1)C(=O
    )NCCN1CCN(CC1)Cc1cccc(c1)C#Cc1oc2ccc(C)c
    c2c1CC(=O)O; Cc1ccc2oc(C#Cc3cccc(CN4CCN(
    CCNC(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(
    O)=O)CC4)c3)c(CC(O)=O)c2c1; Cc1ccc2c(c1)
    c(c(o2)C#Cc3cccc(c3)CN4CCN(CC4)CCNC(=O)c
    5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC
    (=O)O    		 (2-{[3-({4-[2-(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzamido)ethyl]piperazin-1-yl}methyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid
    11698
    9I5
    CHEMBL5088804    		 1 C15 H13 N3 O2 InChI=1S/C15H13N3O2/c1-20
    -13-7-10(9-2-4-12(19)5-3-
    9)6-11-8-17-15(16)18-14(1
    1)13/h2-8,19H,1H3,(H2,16,
    17,18);
    XMZXPVWZSUCWOA-UHFFFAOYSA-N    		 COc1cc(cc2c1nc(nc2)N)c3ccc(cc3)O; COc1cc
    (cc2cnc(N)nc12)c3ccc(O)cc3    		 4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol
    11699
    9I6    		 2 C32 H33 Br Cl N5 O4 InChI=1S/C32H33BrClN5O4/c
    1-19(40)29(35)32(43)38(10
    -3-2-4-11-39-18-37-28-15-
    26(33)27(34)14-25(28)31(3
    9)42)17-20-6-5-7-21(12-20
    )22-8-9-24-23(13-22)16-36
    -30(24)41/h5-9,12-15,18-1
    9,29,40H,2-4,10-11,16-17,
    35H2,1H3,(H,36,41)/t19-,2
    9+/m1/s1;
    BLRJMFLSHHBCFQ-XBBWARJSSA-N    		 CC(C(C(=O)N(CCCCCN1C=Nc2cc(c(cc2C1=O)Cl)
    Br)Cc3cccc(c3)c4ccc5c(c4)CNC5=O)N)O; C[C
    @H]([C@@H](C(=O)N(CCCCCN1C=Nc2cc(c(cc2C1
    =O)Cl)Br)Cc3cccc(c3)c4ccc5c(c4)CNC5=O)N)
    O; C[CH](O)[CH](N)C(=O)N(CCCCCN1C=Nc2cc(
    Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NC
    c5c4; C[C@@H](O)[C@H](N)C(=O)N(CCCCCN1C=
    Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C
    (=O)NCc5c4    		 (2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-N-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide
    11700
    9I7    		 0 C23 H34 F3 N5 O4 InChI=1S/C23H34F3N5O4/c1-
    21(2,3)16(30-20(35)23(24,
    25)26)19(34)31-10-13-14(2
    2(13,4)5)15(31)18(33)29-1
    2(9-27)8-11-6-7-28-17(11)
    32/h9,11-16,27H,6-8,10H2,
    1-5H3,(H,28,32)(H,29,33)(
    H,30,35)/b27-9-/t11-,12-,
    13-,14-,15-,16+/m0/s1;
    WDVIRQQKRMIXGS-UADFFXAFSA-N    		 CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@
    H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCN
    C3=O)C=N)C2(C)C; CC1(C)C2C(C(=O)NC(C=N)C
    C3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C
    (C)(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)
    NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C=N)C;
    [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@
    @H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C
    (C)(C)C)NC(=O)C(F)(F)F; CC(C)(C)[CH](NC(
    =O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)
    N[CH](C[CH]3CCNC3=O)C=N)C2(C)C    		 (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    11701
    9I8
    CHEMBL5084861    		 1 C19 H17 N5 O2 InChI=1S/C19H17N5O2/c1-24
    -11-15(10-21-24)22-19-20-
    9-14-7-13(8-17(26-2)18(14
    )23-19)12-3-5-16(25)6-4-1
    2/h3-11,25H,1-2H3,(H,20,2
    2,23);
    GNVJDFYURAVLOR-UHFFFAOYSA-N    		 Cn1cc(cn1)Nc2ncc3cc(cc(c3n2)OC)c4ccc(cc4
    )O; COc1cc(cc2cnc(Nc3cnn(C)c3)nc12)c4ccc
    (O)cc4    		 4-[8-methoxy-2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenol
    11702
    9I9
    CHEMBL5205862    		 2 C30 H28 Cl2 F3 N5 O4 InChI=1S/C30H28Cl2F3N5O4/
    c1-16(41)27(36)28(43)39-2
    5(19-4-2-3-18(11-19)17-5-
    7-20(8-6-17)30(33,34)35)1
    4-37-26(42)9-10-40-15-38-
    24-13-23(32)22(31)12-21(2
    4)29(40)44/h2-8,11-13,15-
    16,25,27,41H,9-10,14,36H2
    ,1H3,(H,37,42)(H,39,43)/t
    16-,25+,27+/m1/s1;
    MITSAJKYFZWXSM-YDZMPMGISA-N    		 C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CC
    N1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3cccc(c3)c4cc
    c(cc4)C(F)(F)F; C[CH](O)[CH](N)C(=O)N[CH
    ](CNC(=O)CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3c
    ccc(c3)c4ccc(cc4)C(F)(F)F; CC(C(C(=O)NC(
    CNC(=O)CCN1C=Nc2cc(c(cc2C1=O)Cl)Cl)c3ccc
    c(c3)c4ccc(cc4)C(F)(F)F)N)O; C[C@H]([C@@
    H](C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(c(cc2
    C1=O)Cl)Cl)c3cccc(c3)c4ccc(cc4)C(F)(F)F)
    N)O    		 (2S,3R)-2-azanyl-N-[(1R)-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide
    11703
    9IB
    CHEMBL5090388    		 1 C30 H34 N4 O8 S InChI=1S/C30H34N4O8S/c1-1
    7(35)34-12-6-11-25(34)27(
    37)31-23-14-42-30(41)21-1
    0-5-9-20(18-7-4-8-19(13-1
    8)29(39)40)22(21)15-43-16
    -24(32-26(23)36)28(38)33(
    2)3/h4-5,7-10,13,23-25H,6
    ,11-12,14-16H2,1-3H3,(H,3
    1,37)(H,32,36)(H,39,40)/t
    23-,24-,25+/m1/s1;
    UPESAAPZKADZIE-SDHSZQHLSA-N    		 CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3c
    ccc(c3CSC[C@@H](NC2=O)C(=O)N(C)C)c4cccc(
    c4)C(=O)O; CC(=O)N1CCCC1C(=O)NC2COC(=O)c
    3cccc(c3CSCC(NC2=O)C(=O)N(C)C)c4cccc(c4)
    C(=O)O; CN(C)C(=O)[CH]1CSCc2c(cccc2c3ccc
    c(c3)C(O)=O)C(=O)OC[CH](NC(=O)[CH]4CCCN4
    C(C)=O)C(=O)N1; CN(C)C(=O)[C@H]1CSCc2c(c
    ccc2c3cccc(c3)C(O)=O)C(=O)OC[C@@H](NC(=O
    )[C@@H]4CCCN4C(C)=O)C(=O)N1    		 3-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid
    11704
    9IC
    CHEMBL5202536    		 2 C29 H29 Br Cl N5 O4 InChI=1S/C29H29BrClN5O4/c
    1-17(37)27(32)28(39)35-25
    (20-9-5-8-19(12-20)18-6-3
    -2-4-7-18)15-33-26(38)10-
    11-36-16-34-24-14-22(30)2
    3(31)13-21(24)29(36)40/h2
    -9,12-14,16-17,25,27,37H,
    10-11,15,32H2,1H3,(H,33,3
    8)(H,35,39)/t17-,25+,27+/
    m1/s1;
    KDWXWAGYKOCBHR-ISCRSJHHSA-N    		 C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=N
    c2cc(Br)c(Cl)cc2C1=O)c3cccc(c3)c4ccccc4;
    C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)C
    CN1C=Nc2cc(Br)c(Cl)cc2C1=O)c3cccc(c3)c4c
    cccc4; CC(C(C(=O)NC(CNC(=O)CCN1C=Nc2cc(c
    (cc2C1=O)Cl)Br)c3cccc(c3)c4ccccc4)N)O; C
    [C@H]([C@@H](C(=O)N[C@@H](CNC(=O)CCN1C=N
    c2cc(c(cc2C1=O)Cl)Br)c3cccc(c3)c4ccccc4)
    N)O    		 (2S,3R)-2-azanyl-N-[(1R)-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-1-(3-phenylphenyl)ethyl]-3-oxidanyl-butanamide
    11705
    9ID
    CHEMBL5206785    		 2 C22 H23 N7 O2 InChI=1S/C22H23N7O2/c1-29
    -13-17(11-25-29)26-21-19(
    20(23)30)28-18(12-24-21)1
    5-8-5-9-16(10-15)27-22(31
    )14-6-3-2-4-7-14/h2-4,6-8
    ,11-13,16H,5,9-10H2,1H3,(
    H2,23,30)(H,24,26)(H,27,3
    1)/t16-/m1/s1;
    HGABYPLXBWLABT-MRXNPFEDSA-N    		 Cn1cc(Nc2ncc(nc2C(N)=O)C3=CCC[CH](C3)NC(
    =O)c4ccccc4)cn1; Cn1cc(Nc2ncc(nc2C(N)=O)
    C3=CCC[C@H](C3)NC(=O)c4ccccc4)cn1; Cn1cc
    (cn1)Nc2c(nc(cn2)C3=CCC[C@H](C3)NC(=O)c4
    ccccc4)C(=O)N; Cn1cc(Nc2ncc(nc2C(N)=O)C2
    =CCCC(NC(=O)c3ccccc3)C2)cn1; Cn1cc(cn1)N
    c2c(nc(cn2)C3=CCCC(C3)NC(=O)c4ccccc4)C(=
    O)N    		 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
    11706
    9IE
    CHEMBL5178675    		 1 C20 H18 Cl N5 O2 InChI=1S/C20H18ClN5O2/c1-
    11-6-8-28-18-17(24-11)13-
    9-12(3-4-16(13)26(2)20(18
    )27)25-15-5-7-23-19(21)14
    (15)10-22/h3-5,7,9,11,24H
    ,6,8H2,1-2H3,(H,23,25)/t1
    1-/m0/s1;
    BQTQTNBOKMCWAJ-NSHDSACASA-N    		 C[C@H]1CCOC2=C(N1)c3cc(ccc3N(C2=O)C)Nc4c
    cnc(c4C#N)Cl; C[CH]1CCOC2=C(N1)c3cc(Nc4c
    cnc(Cl)c4C#N)ccc3N(C)C2=O; CC1CCOC2=C(N1
    )c3cc(ccc3N(C2=O)C)Nc4ccnc(c4C#N)Cl; C[C
    @H]1CCOC2=C(N1)c3cc(Nc4ccnc(Cl)c4C#N)ccc
    3N(C)C2=O    		 2-chloranyl-4-[[(2S)-2,7-dimethyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
    11707
    9IF
    CHEMBL5207720    		 1 C25 H20 N2 O7 InChI=1S/C25H20N2O7/c1-32
    -25-20-13-18(11-12-19(20)
    23(30)22(27-25)24(31)26-1
    4-21(28)29)34-17-9-7-16(8
    -10-17)33-15-5-3-2-4-6-15
    /h2-13,30H,14H2,1H3,(H,26
    ,31)(H,28,29);
    NUAFQTOBMYYSNS-UHFFFAOYSA-N    		 COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc(Oc
    4ccccc4)cc3)cc12; COc1c2cc(ccc2c(c(n1)C(
    =O)NCC(=O)O)O)Oc3ccc(cc3)Oc4ccccc4    		 2-[[1-methoxy-4-oxidanyl-7-(4-phenoxyphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid
    11708
    9IG
    CHEMBL292376
    ZINC000001538900    		 12 C18 H22 Cl N O InChI=1S/C18H22ClNO/c1-14
    (16-8-5-10-17(13-16)21-2)
    20-12-6-9-15-7-3-4-11-18(
    15)19/h3-5,7-8,10-11,13-1
    4,20H,6,9,12H2,1-2H3/t14-
    /m1/s1;
    ZVQUCWXZCKWZBP-CQSZACIVSA-N    		 COc1cccc(c1)[C@@H](C)NCCCc2ccccc2Cl; C[C
    @H](c1cccc(c1)OC)NCCCc2ccccc2Cl; COc1ccc
    c(c1)[CH](C)NCCCc2ccccc2Cl; CC(c1cccc(c1
    )OC)NCCCc2ccccc2Cl; Clc1ccccc1CCCNC(C)c1
    cccc(OC)c1    		 3-(2-chlorophenyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]propan-1-amine
    11709
    9IH
    CHEMBL5184251    		 1 C22 H18 Cl F2 N5 O2 InChI=1S/C22H18ClF2N5O2/c
    1-30-16-5-4-12(28-15-6-7-
    27-20(23)14(15)9-26)8-13(
    16)17-18(21(30)31)32-10-2
    2(24,25)19(29-17)11-2-3-1
    1/h4-8,11,19,29H,2-3,10H2
    ,1H3,(H,27,28)/t19-/m0/s1;
    NDXNRYJTYFEIAB-IBGZPJMESA-N    		 CN1C(=O)C2=C(N[CH](C3CC3)C(F)(F)CO2)c4cc
    (Nc5ccnc(Cl)c5C#N)ccc14; CN1C(=O)C2=C(N[
    C@@H](C3CC3)C(F)(F)CO2)c4cc(Nc5ccnc(Cl)c
    5C#N)ccc14; CN1c2ccc(cc2C3=C(C1=O)OCC([C
    @@H](N3)C4CC4)(F)F)Nc5ccnc(c5C#N)Cl; CN1
    c2ccc(cc2C3=C(C1=O)OCC(C(N3)C4CC4)(F)F)N
    c5ccnc(c5C#N)Cl    		 2-chloranyl-4-[[(2S)-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-6-oxidanylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
    11710
    9II
    CHEMBL5171808    		 1 C25 H20 N2 O6 InChI=1S/C25H20N2O6/c1-32
    -25-20-13-18(33-17-9-7-16
    (8-10-17)15-5-3-2-4-6-15)
    11-12-19(20)23(30)22(27-2
    5)24(31)26-14-21(28)29/h2
    -13,30H,14H2,1H3,(H,26,31
    )(H,28,29);
    ORXLENKYLYVGFT-UHFFFAOYSA-N    		 COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3c
    cc(cc3)c4ccccc4; COc1nc(C(=O)NCC(O)=O)c(
    O)c2ccc(Oc3ccc(cc3)c4ccccc4)cc12    		 2-[[1-methoxy-4-oxidanyl-7-(4-phenylphenoxy)isoquinolin-3-yl]carbonylamino]ethanoic acid
    11711
    9IJ
    ZINC000002385773    		 0 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c11-6
    -8-4-2-1-3-7(8)5-9(12)10(
    13)14/h1-4,9H,5,12H2,(H,1
    3,14)/t9-/m0/s1;
    OCDHPLVCNWBKJN-VIFPVBQESA-N    		 NC(Cc1ccccc1C#N)C(=O)O; c1ccc(c(c1)C[C@@
    H](C(=O)O)N)C#N; N[CH](Cc1ccccc1C#N)C(O)
    =O; N[C@@H](Cc1ccccc1C#N)C(O)=O; c1ccc(c
    (c1)CC(C(=O)O)N)C#N    		 2-cyano-L-phenylalanine
    11712
    9IK
    CHEMBL5198544    		 2 C18 H14 N4 O InChI=1S/C18H14N4O/c1-2-4
    -14(5-3-1)23-15-8-6-13(7-
    9-15)22-18-16-10-11-19-17
    (16)20-12-21-18/h1-12H,(H
    2,19,20,21,22);
    QZBWRRCYSQGONG-UHFFFAOYSA-N    		 [nH]1ccc2c1ncnc2Nc3ccc(Oc4ccccc4)cc3; c1
    ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3    		 ~{N}-(4-phenoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
    11713
    9IL
    CHEMBL5178553    		 1 C28 H24 N2 O7 InChI=1S/C28H24N2O7/c1-15
    -11-18(24(33)17-7-5-4-6-8
    -17)12-16(2)26(15)37-19-9
    -10-20-21(13-19)28(36-3)3
    0-23(25(20)34)27(35)29-14
    -22(31)32/h4-13,34H,14H2,
    1-3H3,(H,29,35)(H,31,32);
    ZURHRNFVXRVJAN-UHFFFAOYSA-N    		 COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc
    (cc3C)C(=O)c4ccccc4)cc12; Cc1cc(cc(c1Oc2
    ccc3c(c2)c(nc(c3O)C(=O)NCC(=O)O)OC)C)C(=
    O)c4ccccc4    		 2-[[7-[2,6-dimethyl-4-(phenylcarbonyl)phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
    11714
    9IM
    CHEMBL4743888    		 8 C25 H19 Cl F4 N2 O2 InChI=1S/C25H19ClF4N2O2/c
    1-25(2)17-7-6-13(23(33)31
    -11-15-20(29)9-14(27)10-2
    1(15)30)8-22(17)32(24(25)
    34)12-16-18(26)4-3-5-19(1
    6)28/h3-10H,11-12H2,1-2H3
    ,(H,31,33);
    OEBVYNULNKSONR-UHFFFAOYSA-N    		 CC1(c2ccc(cc2N(C1=O)Cc3c(cccc3Cl)F)C(=O)
    NCc4c(cc(cc4F)F)F)C; CC1(C)C(=O)N(Cc2c(F
    )cccc2Cl)c3cc(ccc13)C(=O)NCc4c(F)cc(F)cc
    4F; Fc1cc(F)cc(F)c1CNC(=O)c1ccc2c(c1)N(C
    c1c(F)cccc1Cl)C(=O)C2(C)C    		 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide
    11715
    9IN
    DB04613
    ZINC000014881283    		 2 C32 H49 N5 O8 InChI=1S/C32H49N5O8/c1-8-
    45-25(38)10-9-23(16-21-11
    -13-33-28(21)39)34-30(41)
    24(15-18(2)3)35-31(42)26(
    19(4)5)37-32(43)27(20(6)7
    )36-29(40)22-12-14-44-17-
    22/h9-10,12,14,17-21,23-2
    4,26-27H,8,11,13,15-16H2,
    1-7H3,(H,33,39)(H,34,41)(
    H,35,42)(H,36,40)(H,37,43
    )/b10-9+/t21-,23+,24-,26-
    ,27-/m0/s1;
    JQGYBVLTABWBOF-VTQXMFKGSA-N    		 CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[
    C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H
    ](C(C)C)NC(=O)c2ccoc2; CCOC(=O)C=C[CH](C
    [CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)[CH
    ](NC(=O)[CH](NC(=O)c2cocc2)C(C)C)C(C)C;
    CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O
    )[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](
    NC(=O)c2cocc2)C(C)C)C(C)C; O=C(NC(C(=O)N
    C(C(=O)NC(C(=O)NC(\C=C\C(=O)OCC)CC1C(=O)
    NCC1)CC(C)C)C(C)C)C(C)C)c2ccoc2; CCOC(=O
    )C=CC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(
    C(C)C)NC(=O)C(C(C)C)NC(=O)c2ccoc2    		 N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-LEUCINAMIDE;
    (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER
    11716
    9IO
    CHEMBL5185704    		 1 C13 H12 N4 O InChI=1S/C13H12N4O/c1-18-
    10-4-2-9(3-5-10)17-13-11-
    6-7-14-12(11)15-8-16-13/h
    2-8H,1H3,(H2,14,15,16,17);
    DJHHJFCJDPLIQB-UHFFFAOYSA-N    		 COc1ccc(Nc2ncnc3[nH]ccc23)cc1; COc1ccc(c
    c1)Nc2c3cc[nH]c3ncn2    		 ~{N}-(4-methoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
    11717
    9IP
    CHEMBL220396
    DB07303
    ZINC000011525588    		 1 C18 H18 N4 O InChI=1S/C18H18N4O/c1-23-
    16-9-15(11-20-12-16)14-5-
    2-4-13(8-14)10-22-17-6-3-
    7-21-18(17)19/h2-9,11-12,
    22H,10H2,1H3,(H2,19,21);
    PGAWZMRRCVSRIM-UHFFFAOYSA-N    		 COc1cncc(c1)c2cccc(CNc3cccnc3N)c2; COc1c
    c(cnc1)c2cccc(c2)CNc3cccnc3N; O(c1cc(cnc
    1)c2cccc(c2)CNc3cccnc3N)C    		 N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE
    11718
    9IQ
    CHEMBL5204264    		 1 C31 H30 N2 O7 InChI=1S/C31H30N2O7/c1-6-
    39-31-24-14-22(7-8-23(24)
    28(37)26(33-31)30(38)32-1
    5-25(34)35)40-29-18(4)12-
    21(13-19(29)5)27(36)20-10
    -16(2)9-17(3)11-20/h7-14,
    37H,6,15H2,1-5H3,(H,32,38
    )(H,34,35);
    UXSXEVSQLAGZML-UHFFFAOYSA-N    		 CCOc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)c
    c(cc3C)C(=O)c4cc(C)cc(C)c4)cc12; CCOc1c2
    cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3c(cc(cc
    3C)C(=O)c4cc(cc(c4)C)C)C    		 2-[[7-[4-(3,5-dimethylphenyl)carbonyl-2,6-dimethyl-phenoxy]-1-ethoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
    11719
    9IR
    CHEMBL449062
    DB08921
    ZINC000000967513    		 2 C10 H16 InChI=1S/C10H16/c1-8(2)10
    -6-4-9(3)5-7-10/h4,10H,1,
    5-7H2,2-3H3/t10-/m0/s1;
    XMGQYMWWDOXHJM-JTQLQIEISA-N    		 CC1=CC[C@@H](CC1)C(=C)C; CC1=CCC(CC1)C(C
    )=C; CC(=C)[CH]1CCC(=CC1)C; CC1=CCC(CC1)
    C(=C)C; CC(=C)[C@@H]1CCC(=CC1)C    		 (4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene;
    R-(+)-limonene
    11720
    9IS
    CHEMBL5193488    		 2 C19 H16 N4 O2 InChI=1S/C19H16N4O2/c1-24
    -14-6-8-16(9-7-14)25-15-4
    -2-13(3-5-15)23-19-17-10-
    11-20-18(17)21-12-22-19/h
    2-12H,1H3,(H2,20,21,22,23
    );
    BDYNACMDWPBSRV-UHFFFAOYSA-N    		 COc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
    ; COc1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4nc
    n3    		 ~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
    11721
    9IT
    CHEMBL5173831    		 1 C29 H26 N2 O7 InChI=1S/C29H26N2O7/c1-15
    -6-5-7-18(10-15)25(34)19-
    11-16(2)27(17(3)12-19)38-
    20-8-9-21-22(13-20)29(37-
    4)31-24(26(21)35)28(36)30
    -14-23(32)33/h5-13,35H,14
    H2,1-4H3,(H,30,36)(H,32,3
    3);
    MXIPXHVKKFYVCB-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)c2cc(c(c(c2)C)Oc3ccc4c(c
    3)c(nc(c4O)C(=O)NCC(=O)O)OC)C; COc1nc(C(
    =O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=
    O)c4cccc(C)c4)cc12    		 2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
    11722
    9IU
    CHEMBL236688
    ZINC000000968226    		 2 C10 H16 InChI=1S/C10H16/c1-8(2)10
    -6-4-9(3)5-7-10/h4,10H,1,
    5-7H2,2-3H3/t10-/m1/s1;
    XMGQYMWWDOXHJM-SNVBAGLBSA-N    		 CC1=CCC(CC1)C(C)=C; CC(=C)[CH]1CCC(=CC1)
    C; CC(=C)[C@H]1CCC(=CC1)C; CC1=CCC(CC1)C
    (=C)C; CC1=CC[C@H](CC1)C(=C)C    		 (4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene;
    S-(-)-limonene
    11723
    9IV
    CHEMBL5200069    		 3 C18 H13 Cl N4 O InChI=1S/C18H13ClN4O/c19-
    15-3-1-2-4-16(15)24-13-7-
    5-12(6-8-13)23-18-14-9-10
    -20-17(14)21-11-22-18/h1-
    11H,(H2,20,21,22,23);
    NHZNMMAEOYALKY-UHFFFAOYSA-N    		 Clc1ccccc1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2;
    c1ccc(c(c1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3)
    Cl    		 ~{N}-[4-(2-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
    11724
    9IW
    CHEMBL5181604    		 1 C30 H27 F N2 O8 InChI=1S/C30H27FN2O8/c1-5
    -40-30-23-13-20(6-7-22(23
    )27(37)25(33-30)29(38)32-
    14-24(34)35)41-28-15(2)8-
    17(9-16(28)3)26(36)18-10-
    19(31)12-21(11-18)39-4/h6
    -13,37H,5,14H2,1-4H3,(H,3
    2,38)(H,34,35);
    DLRMKPITDQZMBN-UHFFFAOYSA-N    		 CCOc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3
    c(cc(cc3C)C(=O)c4cc(cc(c4)F)OC)C; CCOc1n
    c(c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cc(F)c
    c(OC)c4)cc12)C(=O)NCC(O)=O    		 2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
    11725
    9IX
    CHEMBL4204349
    ZINC000100292063    		 2 C10 H14 O2 InChI=1S/C10H14O2/c1-6(2)
    8-5-9(11)7(3)4-10(8)12/h4
    -6,11-12H,1-3H3;
    OQIOHYHRGZNZCW-UHFFFAOYSA-N    		 Cc1cc(c(cc1O)C(C)C)O; CC(C)c1cc(O)c(C)cc
    1O    		 2-methyl-5-(propan-2-yl)benzene-1,4-diol;
    Thymoquinone
    11726
    9IY    		 4 C25 H27 N2 O10 P S InChI=1S/C25H27N2O10PS/c2
    8-22-21(15-36-38(31,32)33
    )37-24(23(22)29)17-8-6-16
    (7-9-17)14-26-25(30)27-18
    -10-12-20(13-11-18)39(34,
    35)19-4-2-1-3-5-19/h1-13,
    21-24,28-29H,14-15H2,(H2,
    26,27,30)(H2,31,32,33)/t2
    1-,22-,23-,24+/m1/s1;
    KYXDHJBRPDKXBZ-YCAMKHIRSA-N    		 c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3c
    cc(cc3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(
    =O)(O)O)O)O; c1ccc(cc1)S(=O)(=O)c2ccc(cc
    2)NC(=O)NCc3ccc(cc3)C4C(C(C(O4)COP(=O)(O
    )O)O)O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)
    (O)=O)c2ccc(CNC(=O)Nc3ccc(cc3)[S](=O)(=O
    )c4ccccc4)cc2; O[C@H]1[C@@H](O)[C@@H](O[
    C@@H]1CO[P](O)(O)=O)c2ccc(CNC(=O)Nc3ccc(
    cc3)[S](=O)(=O)c4ccccc4)cc2    		 [(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[4-[[[4-(phenylsulfonyl)phenyl]carbamoylamino]methyl]phenyl]oxolan-2-yl]methyl dihydrogen phosphate
    11727
    9IZ    		 1 C23 H21 N5 InChI=1S/C23H21N5/c1-4-13
    -24-19(8-1)16-28(17-20-9-
    2-5-14-25-20)18-21-10-7-1
    2-23(27-21)22-11-3-6-15-2
    6-22/h1-15H,16-18H2;
    IAYCCYKQDTVUPA-UHFFFAOYSA-N    		 C(N(Cc1ccccn1)Cc2cccc(n2)c3ccccn3)c4cccc
    n4; c1ccnc(c1)CN(Cc2ccccn2)Cc3cccc(n3)c4
    ccccn4    		 1-pyridin-2-yl-~{N}-(pyridin-2-ylmethyl)-~{N}-[(6-pyridin-2-ylpyridin-2-yl)methyl]methanamine
    11728
    9J0
    CHEMBL3661113
    ZINC000169703508    		 4 C24 H24 N8 O InChI=1S/C24H24N8O/c1-14(
    2)22-21-20(31-12-18(27-13
    -31)17-10-28-30(4)11-17)7
    -8-26-24(21)32(29-22)19-6
    -5-16(23(25)33)9-15(19)3/
    h5-14H,1-4H3,(H2,25,33);
    JZYLVXOKNXFKFF-UHFFFAOYSA-N    		 O=C(N)c1cc(C)c(cc1)n2nc(C(C)C)c3c2nccc3n
    4cnc(c4)c5cnn(c5)C; CC(C)c1nn(c2ccc(cc2C
    )C(N)=O)c3nccc(n4cnc(c4)c5cnn(C)c5)c13;
    Cc1cc(ccc1n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5
    )C)c(n2)C(C)C)C(=O)N    		 3-methyl-4-{4-[4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
    11729
    9J1    		 2 C28 H26 N4 O5 InChI=1S/C28H26N4O5/c1-4-
    27(34)31(3)22-16-25(18(2)
    21-15-19(17-29)9-10-20(21
    )22)37-24-8-6-5-7-23(24)3
    6-14-13-32-12-11-26(33)30
    -28(32)35/h5-12,15-16H,4,
    13-14H2,1-3H3,(H,30,33,35
    );
    PCQZQAHLCHIVOG-UHFFFAOYSA-N    		 N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc3cc(N(C(
    =O)CC)C)c4c(c3C)cc(cc4)C#N; CCC(=O)N(C)c
    1cc(c(c2c1ccc(c2)C#N)C)Oc3ccccc3OCCN4C=C
    C(=O)NC4=O; CCC(=O)N(C)c1cc(Oc2ccccc2OCC
    N3C=CC(=O)NC3=O)c(C)c4cc(ccc14)C#N    		 N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide
    11730
    9J2    		 1 C22 H21 Cl N4 O3 InChI=1S/C22H21ClN4O3/c1-
    12(22(28)30-4)19-21-26-25
    -13(2)27(21)18-11-16(29-3
    )9-10-17(18)20(24-19)14-5
    -7-15(23)8-6-14/h5-12,19H
    ,1-4H3/t12-,19+/m1/s1;
    AEUSGDQJZNZQBP-BLVKFPJESA-N    		 Cc1nnc2n1-c3cc(ccc3C(=NC2C(C)C(=O)OC)c4c
    cc(cc4)Cl)OC; COC(=O)[C@H](C)[C@@H]1N=C(
    c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14; CO
    C(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(
    OC)cc3n4c(C)nnc14; Cc1nnc2n1-c3cc(ccc3C(
    =N[C@H]2[C@@H](C)C(=O)OC)c4ccc(cc4)Cl)OC    		 methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
    11731
    9J3
    ZINC000002004473    		 7 C6 H10 O4 InChI=1S/C6H10O4/c1-2-10-
    6(9)4-3-5(7)8/h2-4H2,1H3,
    (H,7,8);
    LOLKAJARZKDJTD-UHFFFAOYSA-N    		 OC(=O)CCC(=O)OCC; CCOC(=O)CCC(O)=O; CCOC
    (=O)CCC(=O)O    		 4-ethoxy-4-oxobutanoic acid
    11732
    9J4
    CHEMBL4096145    		 1 C22 H27 N5 O InChI=1S/C22H27N5O/c1-21(
    2)18(9-10-22(21,3)24)26-1
    9-16(20(23)28)12-25-27-13
    -15(11-17(19)27)14-7-5-4-
    6-8-14/h4-8,11-13,18,26H,
    9-10,24H2,1-3H3,(H2,23,28
    )/t18-,22+/m1/s1;
    DIFGSGNUHRNWPK-GCJKJVERSA-N    		 C[C@]1(N)CC[C@@H](Nc2c3cc(cn3ncc2C(N)=O)
    c4ccccc4)C1(C)C; CC1(C(CCC1(C)N)Nc2c3cc(
    cn3ncc2C(=O)N)c4ccccc4)C; C[C@@]1(CC[C@H
    ](C1(C)C)Nc2c3cc(cn3ncc2C(=O)N)c4ccccc4)
    N; C[C]1(N)CC[CH](Nc2c3cc(cn3ncc2C(N)=O)
    c4ccccc4)C1(C)C; C1CC(C(C1(N)C)(C)C)Nc2c
    3n(ncc2C(N)=O)cc(c3)c4ccccc4    		 4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
    11733
    9J5    		 1 C23 H23 Cl N4 O3 InChI=1S/C23H23ClN4O3/c1-
    5-17(23(29)31-4)21-22-27-
    26-13(2)28(22)19-12-16(30
    -3)10-11-18(19)20(25-21)1
    4-6-8-15(24)9-7-14/h6-12,
    17,21H,5H2,1-4H3/t17-,21+
    /m1/s1;
    WAXCRXSIHVMWFF-UTKZUKDTSA-N    		 CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc
    3n4c(C)nnc14)C(=O)OC; CCC(C1c2nnc(n2-c3c
    c(ccc3C(=N1)c4ccc(cc4)Cl)OC)C)C(=O)OC; C
    C[C@H]([C@H]1c2nnc(n2-c3cc(ccc3C(=N1)c4c
    cc(cc4)Cl)OC)C)C(=O)OC; CC[C@H]([C@@H]1N
    =C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14)
    C(=O)OC    		 methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
    11734
    9J6
    ZINC000001648296    		 1 C8 H14 O4 InChI=1S/C8H14O4/c1-2-12-
    8(11)6-4-3-5-7(9)10/h2-6H
    2,1H3,(H,9,10);
    UZNLHJCCGYKCIL-UHFFFAOYSA-N    		 CCOC(=O)CCCCC(=O)O; CCOC(=O)CCCCC(O)=O;
    O=C(O)CCCCC(=O)OCC    		 6-ethoxy-6-oxohexanoic acid;
    Adipic acid monoethyl ester
    11735
    9J7    		 1 C20 H22 F2 N2 O3 S InChI=1S/C20H22F2N2O3S/c1
    -3-10-24-17-8-7-16(11-14(
    17)6-9-18(24)25)23-28(26,
    27)12-15-5-4-13(2)19(21)2
    0(15)22/h4-5,7-8,11,23H,3
    ,6,9-10,12H2,1-2H3;
    ALRQVTHBKYJOCS-UHFFFAOYSA-N    		 c1(c(c(F)c(C)cc1)F)CS(Nc3cc2CCC(N(CCC)c2
    cc3)=O)(=O)=O; CCCN1C(=O)CCc2cc(N[S](=O)
    (=O)Cc3ccc(C)c(F)c3F)ccc12; CCCN1c2ccc(c
    c2CCC1=O)NS(=O)(=O)Cc3ccc(c(c3F)F)C    		 1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide;
    AMF2alpha
    11736
    9J8    		 2 C25 H26 Cl N5 O2 InChI=1S/C25H26ClN5O2/c1-
    5-7-19(25(32)27-6-2)23-24
    -30-29-15(3)31(24)21-13-1
    2-18(33-4)14-20(21)22(28-
    23)16-8-10-17(26)11-9-16/
    h5,8-14,19,23H,1,6-7H2,2-
    4H3,(H,27,32)/t19-,23+/m1
    /s1;
    BBDSCBLVVIKKIF-XXBNENTESA-N    		 CCNC(=O)[C@H](CC=C)[C@H]1c2nnc(n2-c3ccc(
    cc3C(=N1)c4ccc(cc4)Cl)OC)C; CCNC(=O)[C@H
    ](CC=C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)c
    cc3n4c(C)nnc14; CCNC(=O)C(CC=C)C1c2nnc(n
    2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C; CCNC
    (=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc
    (OC)ccc3n4c(C)nnc14    		 (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide
    11737
    9J9    		 4 C10 H14 O2 InChI=1S/C10H14O2/c1-6(2)
    8-5-9(11)7(3)4-10(8)12/h4
    -7,12H,1-3H3;
    QZGDYXFNICWHLG-UHFFFAOYSA-N    		 CC1C=C(C(=CC1=O)C(C)C)O; O=C1C=C(C(C)C)C
    (O)=CC1C; CC(C)C1=CC(=O)[CH](C)C=C1O; CC
    (C)C1=CC(=O)[C@H](C)C=C1O    		 (6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one
    11738
    9JA    		 2 C17 H18 B F3 N3 O6 S InChI=1S/C17H18BF3N3O6S/c
    1-2-31(28,29)24-18(25,26)
    15-8-14(5-3-11(15)9-22-24
    )30-16-6-4-13(17(19,20)21
    )7-12(16)10-23-27/h3-8,10
    ,22,25-27H,2,9H2,1H3/b23-
    10+;
    MTDIXAKABVYTBV-AUEPDCJTSA-N    		 B1(c2cc(ccc2CNN1S(=O)(=O)CC)Oc3ccc(cc3C=
    NO)C(F)(F)F)(O)O; CC[S](=O)(=O)N1NCc2ccc
    (Oc3ccc(cc3\C=N\O)C(F)(F)F)cc2[B]1(O)O;
    B1(c2cc(ccc2CNN1S(=O)(=O)CC)Oc3ccc(cc3/C
    =N/O)C(F)(F)F)(O)O; CC[S](=O)(=O)N1NCc2c
    cc(Oc3ccc(cc3C=NO)C(F)(F)F)cc2[B]1(O)O    		 (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
    11739
    9JB    		 1 C14 H30 O7 InChI=1S/C14H30O7/c1-11(1
    6)4-19-8-14(7-15,9-20-5-1
    2(2)17)10-21-6-13(3)18/h1
    1-13,15-18H,4-10H2,1-3H3/
    t11-,12-,13+/m1/s1;
    KKXXPTIHUVGGLQ-UPJWGTAASA-N    		 C[C@H](COCC(CO)(COC[C@@H](C)O)COC[C@H](C
    )O)O; CC(COCC(CO)(COCC(C)O)COCC(C)O)O; C
    [CH](O)COC[C](CO)(COC[CH](C)O)COC[CH](C)
    O; C[C@@H](O)COC[C@](CO)(COC[C@@H](C)O)C
    OC[C@H](C)O    		 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol
    11740
    9JC    		 0 C11 H11 N3 O2 InChI=1S/C11H11N3O2/c12-5
    -6-4-9(11(15)16)14-10-7(6
    )2-1-3-8(10)13/h1-4H,5,12
    -13H2,(H,15,16);
    AMKRFCLMQBLGKF-UHFFFAOYSA-N    		 c1cc2c(cc(nc2c(c1)N)C(=O)O)CN; NCc1cc(nc
    2c(N)cccc12)C(O)=O    		 4-(aminomethyl)-8-azanyl-quinoline-2-carbaldehyde
    11741
    9JD    		 4 C29 H40 F N3 O5 InChI=1S/C29H40FN3O5/c1-3
    -20-8-4-9-21(16-20)27-24(
    11-5-12-25(27)30)29(37,13
    -7-14-32-28(36)38-2)22-10
    -6-15-33(19-22)26(35)17-2
    3(34)18-31/h4-5,8-9,11-12
    ,16,22-23,34,37H,3,6-7,10
    ,13-15,17-19,31H2,1-2H3,(
    H,32,36)/t22-,23+,29+/m1/
    s1;
    IIIBTAZKWKWKNG-AFKLWXAFSA-N    		 CCc1cccc(c1)c2c(F)cccc2[C](O)(CCCNC(=O)O
    C)[CH]3CCCN(C3)C(=O)C[CH](O)CN; CCc1cccc
    (c1)c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H
    ]3CCCN(C3)C(=O)C[C@H](O)CN; CCc1cccc(c1)
    c2c(cccc2F)C(CCCNC(=O)OC)(C3CCCN(C3)C(=O
    )CC(CN)O)O; c2(cccc(C(O)(CCCNC(=O)OC)C1C
    CCN(C1)C(=O)CC(O)CN)c2c3cccc(CC)c3)F; CC
    c1cccc(c1)c2c(cccc2F)[C@](CCCNC(=O)OC)([
    C@@H]3CCCN(C3)C(=O)C[C@@H](CN)O)O    		 methyl [(4S)-4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]piperidin-3-yl}-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxybutyl]carbamate
    11742
    9JE
    CHEMBL448289
    ZINC000001687319    		 18 C5 H12 O2 InChI=1S/C5H12O2/c6-4-2-1
    -3-5-7/h6-7H,1-5H2;
    ALQSHHUCVQOPAS-UHFFFAOYSA-N    		 C(CCO)CCO; OCCCCCO pentane-1,5-diol
    11743
    9JF    		 1 C20 H13 N O7 S InChI=1S/C20H13NO7S/c22-1
    4-7-3-4-8-15(14)29(27,28)
    21-13-9-12-16(20(26)19(13
    )25)18(24)11-6-2-1-5-10(1
    1)17(12)23/h1-9,21-22,25-
    26H;
    YZRZWZMBKZDBMJ-UHFFFAOYSA-N    		 N(S(=O)(=O)c1c(O)cccc1)c4cc3C(c2ccccc2C(
    c3c(c4O)O)=O)=O; c1ccc2c(c1)C(=O)c3cc(c(
    c(c3C2=O)O)O)NS(=O)(=O)c4ccccc4O; Oc1ccc
    cc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3
    c(O)c2O    		 N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-hydroxybenzene-1-sulfonamide
    11744
    9JG    		 1 C22 H21 N5 O3 InChI=1S/C22H21N5O3/c1-3-
    11-30-22(29)26-13-16-5-6-
    17(15-7-9-23-10-8-15)18-1
    2-20(25-14-19(16)18)27-21
    (28)24-4-2/h1,5-10,12,14H
    ,4,11,13H2,2H3,(H,26,29)(
    H2,24,25,27,28);
    BRRCVBAIWLLLPK-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc2c(ccc(c2cn1)CNC(=O)OCC#C)c
    3ccncc3; CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#
    C)c2cn1)c3ccncc3    		 prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate
    11745
    9JH
    CHEMBL4536076    		 2 C14 H13 N O InChI=1S/C14H13NO/c15-14(
    16)13-8-6-12(7-9-13)10-11
    -4-2-1-3-5-11/h1-9H,10H2,
    (H2,15,16);
    BGTIIRYHWGADFD-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2ccc(cc2)C(=O)N; NC(=O)c1ccc
    (Cc2ccccc2)cc1    		 4-BENZYLBENZAMIDE
    11746
    9JI
    CHEMBL4204794
    DB15233    		 5 C26 H27 F N10 InChI=1S/C26H27FN10/c1-26
    (28,20-3-5-22(27)6-4-20)2
    1-13-29-25(30-14-21)36-9-
    7-35(8-10-36)24-23-11-18(
    16-37(23)33-17-31-24)19-1
    2-32-34(2)15-19/h3-6,11-1
    7H,7-10,28H2,1-2H3/t26-/m
    0/s1;
    DWYRIWUZIJHQKQ-SANMLTNESA-N    		 CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5
    cc(cn5ncn4)c6cnn(c6)C)N; C[C@](c1ccc(cc1
    )F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c
    6cnn(c6)C)N; Cn1cc(cn1)c2cn3ncnc(N4CCN(C
    C4)c5ncc(cn5)[C](C)(N)c6ccc(F)cc6)c3c2;
    Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)
    [C@@](C)(N)c6ccc(F)cc6)c3c2    		 Avapritinib;
    (1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
    11747
    9JJ    		 4 C35 H37 B F3 N7 O17 P2 InChI=1S/C35H36BF3N7O17P2
    /c37-35(38,39)19-4-7-20(8
    -5-19)59-21-6-3-18-12-56-
    36(51,22(18)10-21)62-29-2
    7(48)24(61-34(29)45-9-1-2
    -17(11-45)31(41)50)14-58-
    65(54,55)63-64(52,53)57-1
    3-23-26(47)28(49)33(60-23
    )46-16-44-25-30(40)42-15-
    43-32(25)46/h1-11,15-16,2
    3-24,26-29,33-34,47-49,51
    H,12-14H2,(H5-,40,41,42,4
    3,50,52,53,54,55)/p+1/t23
    -,24-,26-,27-,28-,29-,33-
    ,34-/m1/s1;
    OXCOGEVNJKHXNX-IUNYWBDYSA-O    		 B1(c2cc(ccc2CO1)Oc3ccc(cc3)C(F)(F)F)(O)O
    [C@@H]4[C@@H]([C@H](O[C@H]4[n+]5cccc(c5)
    C(=O)N)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]
    ([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O; B
    1(c2cc(ccc2CO1)Oc3ccc(cc3)C(F)(F)F)(O)OC
    4C(C(OC4[n+]5cccc(c5)C(=O)N)COP(=O)(O)OP
    (=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O
    ; NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)
    (=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3
    O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O[B]6(O)O
    Cc7ccc(Oc8ccc(cc8)C(F)(F)F)cc67; NC(=O)c
    1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(=O)O[
    P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O
    )n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O[B]6(O
    )OCc7ccc(Oc8ccc(cc8)C(F)(F)F)cc67    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    11748
    9JK
    CHEMBL317000
    ZINC000026722564    		 2 C13 H11 N O S InChI=1S/C13H11NOS/c15-13
    (11-8-4-5-9-12(11)16)14-1
    0-6-2-1-3-7-10/h1-9,16H,(
    H,14,15);
    UNNFUOQPVNQPFU-UHFFFAOYSA-N    		 Sc1ccccc1C(=O)Nc2ccccc2; c1ccc(cc1)NC(=O
    )c2ccccc2S    		 ~{N}-phenyl-2-sulfanyl-benzamide
    11749
    9JL    		 1 C26 H25 F N6 O InChI=1S/C26H25FN6O/c1-16
    -10-17(14-32(2)3)4-5-19(1
    6)22-13-30-26(33-15-18(11
    -28)31-25(22)33)29-12-21-
    20-8-9-34-24(20)7-6-23(21
    )27/h4-7,10,13,15H,8-9,12
    ,14H2,1-3H3,(H,29,30);
    FLCIOLFIDGTRCI-UHFFFAOYSA-N    		 CN(C)Cc1ccc(c(C)c1)c2cnc(NCc3c(F)ccc4OCC
    c34)n5cc(nc25)C#N; CN(C)Cc1ccc(c(C)c1)c1
    cnc(NCc2c(F)ccc3OCCc23)n2cc(C#N)nc12; Cc
    1cc(ccc1c2cnc(n3c2nc(c3)C#N)NCc4c(ccc5c4
    CCO5)F)CN(C)C    		 (4S)-8-{4-[(dimethylamino)methyl]-2-methylphenyl}-5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}imidazo[1,2-c]pyrimidine-2-carbonitrile;
    MRTX-2219
    11750
    9JM    		 6 C36 H38 B N9 O18 P2 InChI=1S/C36H37BN9O18P2/c
    38-10-18-3-6-24(20(8-18)1
    1-44-52)60-22-4-5-23-21(9
    -22)13-57-37(23,51)63-31-
    29(48)26(62-36(31)45-7-1-
    2-19(12-45)33(40)50)15-59
    -66(55,56)64-65(53,54)58-
    14-25-28(47)30(49)35(61-2
    5)46-17-43-27-32(39)41-16
    -42-34(27)46/h1-9,11-12,1
    6-17,25-26,28-31,35-36,47
    -49,51H,13-15H2,(H6-,39,4
    0,41,42,50,52,53,54,55,56
    )/p+1/b44-11+/t25-,26-,28
    -,29-,30-,31-,35-,36-/m1/
    s1;
    FIJWIPIHKAAZRO-KPRSXZNCSA-O    		 B1(c2ccc(cc2CO1)Oc3ccc(cc3C=NO)C#N)(O)OC
    4C(C(OC4[n+]5cccc(c5)C(=O)N)COP(=O)(O)OP
    (=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O
    ; B1(c2ccc(cc2CO1)Oc3ccc(cc3/C=N/O)C#N)(
    O)O[C@@H]4[C@@H]([C@H](O[C@H]4[n+]5cccc(
    c5)C(=O)N)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C
    @H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O
    ; NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]
    (O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O
    )[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H
    ]2O[B]6(O)OCc7cc(Oc8ccc(cc8/C=N/O)C#N)cc
    c67; NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[C
    H]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O[B]6(
    O)OCc7cc(Oc8ccc(cc8C=NO)C#N)ccc67    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    11751
    9JN
    ZINC000040395519    		 2 C20 H18 N4 O S InChI=1S/C20H18N4OS/c21-1
    0-17(13-5-2-1-3-6-13)24-2
    0(25)18-9-14(12-26-18)16-
    11-23-19-15(16)7-4-8-22-1
    9/h1-9,11-12,17H,10,21H2,
    (H,22,23)(H,24,25)/t17-/m
    1/s1;
    ZNBOMXQVNVLXCZ-QGZVFWFLSA-N    		 c1ccc(cc1)[C@@H](CN)NC(=O)c2cc(cs2)c3c[n
    H]c4c3cccn4; NC[CH](NC(=O)c1scc(c1)c2c[n
    H]c3ncccc23)c4ccccc4; c1ccc(cc1)C(CN)NC(
    =O)c2cc(cs2)c3c[nH]c4c3cccn4; NC[C@@H](N
    C(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4    		 ~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
    11752
    9JO
    CHEMBL4294743    		 2 C33 H41 Cl N8 O2 InChI=1S/C33H41ClN8O2/c1-
    4-30(43)36-24-9-12-26(13-
    10-24)42-31-23(21-41(33(4
    2)44)29-8-6-5-7-27(29)34)
    20-35-32(38-31)37-25-11-1
    4-28(22(2)19-25)40-17-15-
    39(3)16-18-40/h5-8,11,14,
    19-20,24,26H,4,9-10,12-13
    ,15-18,21H2,1-3H3,(H,36,4
    3)(H,35,37,38)/t24-,26-;
    WVLWGBZNXIVAKC-YOCNBXQISA-N    		 CCC(=O)N[CH]1CC[CH](CC1)N2C(=O)N(Cc3cnc(
    Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6ccccc6C
    l; CCC(=O)N[C@@H]1CC[C@H](CC1)N2C(=O)N(C
    c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6c
    cccc6Cl; CCC(=O)NC1CCC(CC1)N2c3c(cnc(n3)
    Nc4ccc(c(c4)C)N5CCN(CC5)C)CN(C2=O)c6cccc
    c6Cl; c12nc(ncc1CN(C(N2C3CCC(CC3)NC(CC)=
    O)=O)c4ccccc4Cl)Nc5ccc(c(C)c5)N6CCN(C)CC
    6    		 N-{trans-4-[3-(2-chlorophenyl)-7-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]cyclohexyl}propanamide
    11753
    9JP
    CHEMBL4483362    		 2 C27 H23 F N4 O5 InChI=1S/C27H23FN4O5/c1-1
    7-20-13-18(16-29)7-8-19(2
    0)21(31(2)26(34)15-28)14-
    24(17)37-23-6-4-3-5-22(23
    )36-12-11-32-10-9-25(33)3
    0-27(32)35/h3-10,13-14H,1
    1-12,15H2,1-2H3,(H,30,33,
    35);
    FGIZVIJZVLIADM-UHFFFAOYSA-N    		 CN(C(=O)CF)c1cc(Oc2ccccc2OCCN3C=CC(=O)NC
    3=O)c(C)c4cc(ccc14)C#N; c1c(c(ccc1)OCCN2
    C=CC(=O)NC2=O)Oc3cc(c4c(c3C)cc(cc4)C#N)N
    (C(=O)CF)C; Cc1c2cc(ccc2c(cc1Oc3ccccc3OC
    CN4C=CC(=O)NC4=O)N(C)C(=O)CF)C#N    		 N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-2-fluoro-N-methylacetamide
    11754
    9JQ
    CHEMBL4169325    		 1 C18 H14 F2 N2 O2 InChI=1S/C18H14F2N2O2/c1-
    22(11-8-9-13(19)16(24)10-
    11)17-7-3-5-14(21-17)12-4
    -2-6-15(23)18(12)20/h2-10
    ,23-24H,1H3;
    TZILIAOKSRIZHK-UHFFFAOYSA-N    		 CN(c1ccc(c(c1)O)F)c2cccc(n2)c3cccc(c3F)O
    ; CN(c1ccc(F)c(O)c1)c2cccc(n2)c3cccc(O)c
    3F    		 2-fluoranyl-3-[6-[(4-fluoranyl-3-oxidanyl-phenyl)-methyl-amino]pyridin-2-yl]phenol
    11755
    9JR
    CHEMBL2424780
    DB12687
    ZINC000095616590    		 4 C22 H30 N6 O2 InChI=1S/C22H30N6O2/c1-2-
    3-11-30-22-25-20(23)19-21
    (26-22)28(15-18(29)24-19)
    14-17-8-6-7-16(12-17)13-2
    7-9-4-5-10-27/h6-8,12H,2-
    5,9-11,13-15H2,1H3,(H,24,
    29)(H2,23,25,26);
    VFOKSTCIRGDTBR-UHFFFAOYSA-N    		 CCCCOc1nc(c2c(n1)N(CC(=O)N2)Cc3cccc(c3)C
    N4CCCC4)N; CCCCOc1nc(N)c2NC(=O)CN(Cc3ccc
    c(CN4CCCC4)c3)c2n1    		 4-azanyl-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
    11756
    9JS    		 1 C17 H15 N5 O3 S InChI=1S/C17H15N5O3S/c1-9
    -2-5-12(8-13(9)23)20-17-1
    4(24)16(21-26-22-17)19-11
    -6-3-10(4-7-11)15(18)25/h
    2-8,23H,1H3,(H2,18,25)(H,
    19,21)(H,20,22);
    DHBUOVPLOHMOJE-UHFFFAOYSA-N    		 Cc1ccc(NC2=NSN=C(Nc3ccc(cc3)C(N)=O)C2=O)
    cc1O; c1c(O)c(ccc1NC=3C(C(Nc2ccc(C(=O)N)
    cc2)=NSN=3)=O)C; Cc1ccc(cc1O)NC2=NSN=C(C
    2=O)Nc3ccc(cc3)C(=O)N    		 4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide
    11757
    9JT    		 34 C13 H11 N O Se InChI=1S/C13H11NOSe/c15-1
    3(11-8-4-5-9-12(11)16)14-
    10-6-2-1-3-7-10/h1-9,16H,
    (H,14,15);
    PVPUYGNPKBMXGO-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)c2ccccc2[SeH]; [SeH]c1cc
    ccc1C(=O)Nc2ccccc2; O=C(Nc1ccccc1)c1cccc
    c1[SeH]    		 N-phenyl-2-selanylbenzamide;
    ~{N}-phenyl-2-selanyl-benzamide;
    Ebselen, bound form
    11758
    9JU    		 1 C26 H35 N3 O2 InChI=1S/C26H35N3O2/c1-18
    -23(25(31)27-26-15-19-12-
    20(16-26)14-21(13-19)17-2
    6)28-29(10-6-3-7-11-30)24
    (18)22-8-4-2-5-9-22/h2,4-
    5,8-9,19-21,30H,3,6-7,10-
    17H2,1H3,(H,27,31)/t19-,2
    0+,21-,26-;
    FMJXYCCDMAGPLE-AFJPGINASA-N    		 Cc1c(nn(CCCCCO)c1c2ccccc2)C(=O)NC34CC5CC
    (CC(C5)C3)C4; Cc1c(n(nc1C(=O)NC23CC4CC(C
    2)CC(C4)C3)CCCCCO)c5ccccc5    		 N-(adamantan-1-yl)-1-(5-hydroxypentyl)-4-methyl-5-phenyl-1H-pyrazole-3-carboxamide
    11759
    9JV    		 0 C11 H10 N2 O3 InChI=1S/C11H10N2O3/c1-16
    -9-5-8(11(14)15)13-10-6(9
    )3-2-4-7(10)12/h2-5H,12H2
    ,1H3,(H,14,15);
    ZCHGSDINVYUJNW-UHFFFAOYSA-N    		 COc1cc(nc2c(N)cccc12)C(O)=O; COc1cc(nc2c
    1cccc2N)C(=O)O    		 8-azanyl-4-methoxy-quinoline-2-carboxylic acid
    11760
    9JW
    CHEMBL4175585    		 1 C19 H13 F2 N O2 InChI=1S/C19H13F2NO2/c1-1
    1(12-8-9-14(20)18(24)10-1
    2)15-5-3-6-16(22-15)13-4-
    2-7-17(23)19(13)21/h2-10,
    23-24H,1H2;
    LSHVGZUGKOCADJ-UHFFFAOYSA-N    		 C=C(c1ccc(c(c1)O)F)c2cccc(n2)c3cccc(c3F)
    O; Oc1cc(ccc1F)C(=C)c2cccc(n2)c3cccc(O)c
    3F    		 2-fluoranyl-3-[6-[1-(4-fluoranyl-3-oxidanyl-phenyl)ethenyl]pyridin-2-yl]phenol
    11761
    9JX    		 1 C24 H23 Cl N4 O2 S InChI=1S/C24H23ClN4O2S/c2
    5-21-7-2-1-6-20(21)17-4-3
    -5-18(14-17)29-16-19(15-2
    2(29)30)27-9-11-28(12-10-
    27)24(31)23-26-8-13-32-23
    /h1-8,13-14,19H,9-12,15-1
    6H2/t19-/m1/s1;
    OFKDHTKARMXLGB-LJQANCHMSA-N    		 c1ccc(c(c1)c2cccc(c2)N3CC(CC3=O)N4CCN(CC
    4)C(=O)c5nccs5)Cl; c1ccc(c(c1)c2cccc(c2)
    N3C[C@@H](CC3=O)N4CCN(CC4)C(=O)c5nccs5)C
    l; Clc1ccccc1c2cccc(c2)N3C[C@@H](CC3=O)N
    4CCN(CC4)C(=O)c5sccn5; Clc1ccccc1c2cccc(
    c2)N3C[CH](CC3=O)N4CCN(CC4)C(=O)c5sccn5;
    c5c(c1cccc(c1)N2C(=O)CC(C2)N4CCN(C(c3nc
    cs3)=O)CC4)c(ccc5)Cl    		 (4R)-1-(2'-chloro[1,1'-biphenyl]-3-yl)-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
    11762
    9JY    		 1 C23 H31 N5 O3 S InChI=1S/C23H31N5O3S/c1-3
    -32(30,31)27-11-4-5-18(15
    -27)13-20(16-29)26-22-23-
    25-14-21(28(23)12-10-24-2
    2)19-8-6-17(2)7-9-19/h6-1
    0,12,14,18,20,29H,3-5,11,
    13,15-16H2,1-2H3,(H,24,26
    )/t18-,20-/m0/s1;
    LSSLQEALPIQUKR-ICSRJNTNSA-N    		 CCS(=O)(=O)N1CCCC(C1)CC(CO)Nc2c3ncc(n3cc
    n2)c4ccc(cc4)C; CCS(=O)(=O)N1CCC[C@H](C1
    )C[C@@H](CO)Nc2c3ncc(n3ccn2)c4ccc(cc4)C;
    CC[S](=O)(=O)N1CCC[CH](C[CH](CO)Nc2nccn
    3c(cnc23)c4ccc(C)cc4)C1; CC[S](=O)(=O)N1
    CCC[C@@H](C[C@@H](CO)Nc2nccn3c(cnc23)c4c
    cc(C)cc4)C1; C(S(=O)(=O)N1CCCC(C1)CC(Nc2
    c4n(ccn2)c(c3ccc(cc3)C)cn4)CO)C    		 (2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol
    11763
    9JZ
    CHEMBL1230673
    ZINC000039295930    		 3 C28 H38 N6 O3 InChI=1S/C28H38N6O3/c1-18
    -14-17-34(28(37)23(20-10-
    5-4-6-11-20)33-26(35)19(2
    )29-3)24(18)27(36)32-22-1
    3-8-7-12-21(22)25-30-15-9
    -16-31-25/h7-9,12-13,15-1
    6,18-20,23-24,29H,4-6,10-
    11,14,17H2,1-3H3,(H,32,36
    )(H,33,35)/t18-,19-,23-,2
    4-/m0/s1;
    HNXBUVYVPBCESY-WJNSRDFLSA-N    		 C[C@H]1CCN([C@@H]1C(=O)Nc2ccccc2c3ncccn3
    )C(=O)[C@H](C4CCCCC4)NC(=O)[C@H](C)NC; C
    N[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CC[CH
    ](C)[CH]2C(=O)Nc3ccccc3c4ncccn4; O=C(N3C
    (C(=O)Nc2ccccc2c1ncccn1)C(C)CC3)C(NC(=O)
    C(NC)C)C4CCCCC4; CC1CCN(C1C(=O)Nc2ccccc2
    c3ncccn3)C(=O)C(C4CCCCC4)NC(=O)C(C)NC; C
    N[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C
    C[C@H](C)[C@H]2C(=O)Nc3ccccc3c4ncccn4    		 (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamide
    11764
    9K0
    CHEMBL4176277    		 1 C26 H38 O3 InChI=1S/C26H38O3/c1-5-21
    (27)11-8-17(2)22-12-13-23
    -20(7-6-14-26(22,23)4)10-
    9-19-15-24(28)18(3)25(29)
    16-19/h5,9-10,17,22-25,28
    -29H,1,3,6-8,11-16H2,2,4H
    3/b20-10+/t17-,22-,23+,24
    -,25-,26-/m1/s1;
    XVGVVMUDYCUDFM-VMKNJNNYSA-N    		 C[CH](CCC(=O)C=C)[CH]1CC[CH]2C(CCC[C]12C
    )=CC=C3C[CH](O)C(=C)[CH](O)C3; C[C@H](CC
    C(=O)C=C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/
    C=C/3C[C@@H](O)C(=C)[C@H](O)C/3; CC(CCC(
    =O)C=C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)
    O)O)C; O=C(\C=C)CCC(C)C1CCC2C1(CCCC2=[C@
    H][C@H]=C3CC(C(\C(C3)O)=C)O)C; C[C@H](CC
    C(=O)C=C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C
    \C=C3C[C@H](C(=C)[C@@H](C3)O)O)C    		 (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hept-1-en-3-one
    11765
    9K1    		 1 C21 H21 N5 O InChI=1S/C21H21N5O/c1-15-
    4-6-17(7-5-15)19-13-24-21
    -20(23-9-10-26(19)21)25-1
    8(14-27)11-16-3-2-8-22-12
    -16/h2-10,12-13,18,27H,11
    ,14H2,1H3,(H,23,25)/t18-/
    m0/s1;
    ALAPXRDQVUXCMS-SFHVURJKSA-N    		 Cc1ccc(cc1)c2cnc3n2ccnc3N[C@H](CO)Cc4ccc
    nc4; Cc1ccc(cc1)c2cnc3n2ccnc3N[C@@H](Cc4
    cccnc4)CO; c31n(ccnc1NC(Cc2cccnc2)CO)c(c
    n3)c4ccc(C)cc4; Cc1ccc(cc1)c2cnc3n2ccnc3
    NC(Cc4cccnc4)CO; Cc1ccc(cc1)c2cnc3n2ccnc
    3N[CH](CO)Cc4cccnc4    		 (2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol
    11766
    9K2
    CHEMBL4591961    		 6 C17 H18 F N3 InChI=1S/C17H18FN3/c1-11-
    8-13(18)5-6-14(11)12-4-7-
    16-15(9-12)17(20-19-16)10
    -21(2)3/h4-9H,10H2,1-3H3,
    (H,19,20);
    DBUAKDPVYBEAFM-UHFFFAOYSA-N    		 Cc1cc(ccc1c2ccc3c(c2)c(n[nH]3)CN(C)C)F;
    CN(C)Cc1n[nH]c2ccc(cc12)c3ccc(F)cc3C    		 1-[5-(4-fluoranyl-2-methyl-phenyl)-1~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
    11767
    9K3
    CHEMBL1085742
    ZINC000040897136    		 4 C17 H23 N5 O InChI=1S/C17H23N5O/c1-4-1
    9-9-13-21-14-15(22(13)10-
    17(2,3)23)11-7-5-6-8-12(1
    1)20-16(14)18/h5-8,19,23H
    ,4,9-10H2,1-3H3,(H2,18,20
    );
    FHJATBIERQTCTN-UHFFFAOYSA-N    		 CCNCc1nc2c(n1CC(C)(C)O)c3ccccc3nc2N; CCN
    Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O; n1c(N)
    c3c(c2c1cccc2)n(CC(O)(C)C)c(CNCC)n3    		 1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol
    11768
    9K4    		 4 C32 H52 F3 N5 O9 InChI=1S/C32H52F3N5O9/c1-
    25(41)37-2-8-44-10-12-46-
    14-16-48-18-19-49-17-15-4
    7-13-11-45-9-3-38-31(42)2
    4-39-4-6-40(7-5-39)32(43)
    22-27(36)20-26-21-29(34)3
    0(35)23-28(26)33/h21,23,2
    7H,2-20,22,24,36H2,1H3,(H
    ,37,41)(H,38,42)/t27-/m1/
    s1;
    UFCDLSMAWGWQEO-HHHXNRCGSA-N    		 CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(
    CC1)C(=O)CC(Cc2cc(c(cc2F)F)F)N; CC(=O)NC
    COCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(CC1)C(=O
    )C[C@@H](Cc2cc(c(cc2F)F)F)N; CC(=O)NCCOC
    COCCOCCOCCOCCOCCNC(=O)CN1CCN(CC1)C(=O)C[
    CH](N)Cc2cc(F)c(F)cc2F; CC(=O)NCCOCCOCCO
    CCOCCOCCOCCNC(=O)CN1CCN(CC1)C(=O)C[C@H](
    N)Cc2cc(F)c(F)cc2F; C(Cc1c(cc(c(F)c1)F)F
    )(N)CC(=O)N2CCN(CC(=O)NCCOCCOCCOCCOCCOCC
    OCCNC(C)=O)CC2    		 2-{4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl}-N-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatricosan-1-yl)acetamide
    11769
    9K5    		 2 C17 H16 F N5 O7 S InChI=1S/C17H16FN5O7S/c18
    -31(27,28)9-3-1-2-8(4-9)1
    7(26)29-5-10-12(24)13(25)
    16(30-10)23-7-22-11-14(19
    )20-6-21-15(11)23/h1-4,6-
    7,10,12-13,16,24-25H,5H2,
    (H2,19,20,21)/t10-,12-,13
    -,16-/m1/s1;
    OZYWTUCVPSLDJN-XNIJJKJLSA-N    		 c1cc(cc(c1)S(=O)(=O)F)C(=O)OCC2C(C(C(O2)
    n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cnc12)[CH]
    3O[CH](COC(=O)c4cccc(c4)[S](F)(=O)=O)[CH
    ](O)[CH]3O; c1cc(cc(c1)S(=O)(=O)F)C(=O)O
    C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3nc
    nc4N)O)O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](
    COC(=O)c4cccc(c4)[S](F)(=O)=O)[C@@H](O)[
    C@H]3O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate
    11770
    9K6    		 1 C15 H19 N3 O2 S InChI=1S/C15H19N3O2S/c1-1
    2-10-16-7-3-9-18(12)21(19
    ,20)15-5-2-4-13-11-17-8-6
    -14(13)15/h2,4-6,8,11-12,
    16H,3,7,9-10H2,1H3/t12-/m
    0/s1;
    DSOQHHGSXZTTAQ-LBPRGKRZSA-N    		 C[C@H]1CNCCCN1S(=O)(=O)c2cccc3c2ccnc3; C
    [CH]1CNCCCN1[S](=O)(=O)c2cccc3cnccc23; C
    [C@H]1CNCCCN1[S](=O)(=O)c2cccc3cnccc23;
    CC1CNCCCN1S(=O)(=O)c2cccc3c2ccnc3    		 5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;
    1-(5-Isoquinolinylsulfonyl)-7-methylhomopiperazin
    11771
    9K7
    CHEMBL4553027    		 1 C27 H23 Cl N4 O5 InChI=1S/C27H23ClN4O5/c1-
    17-20-13-18(16-29)7-8-19(
    20)21(31(2)26(34)15-28)14
    -24(17)37-23-6-4-3-5-22(2
    3)36-12-11-32-10-9-25(33)
    30-27(32)35/h3-10,13-14H,
    11-12,15H2,1-2H3,(H,30,33
    ,35);
    MXVYCFLMSJUAJE-UHFFFAOYSA-N    		 Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)N
    C4=O)N(C)C(=O)CCl)C#N; CN(C(=O)CCl)c1cc(
    Oc2ccccc2OCCN3C=CC(=O)NC3=O)c(C)c4cc(ccc
    14)C#N; C(Cl)C(N(C)c3c4ccc(C#N)cc4c(C)c(
    Oc1c(cccc1)OCCN2C(NC(C=C2)=O)=O)c3)=O    		 2-chloro-N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide
    11772
    9K8    		 2 C19 H20 F N5 O7 S InChI=1S/C19H20FN5O7S/c1-
    2-9-3-4-10(5-12(9)33(20,2
    9)30)19(28)31-6-11-14(26)
    15(27)18(32-11)25-8-24-13
    -16(21)22-7-23-17(13)25/h
    3-5,7-8,11,14-15,18,26-27
    H,2,6H2,1H3,(H2,21,22,23)
    /t11-,14-,15-,18-/m1/s1;
    BSCRHVZAWVIUPR-XKLVTHTNSA-N    		 CCc1ccc(cc1[S](F)(=O)=O)C(=O)OC[C@H]2O[C
    @H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34; C
    Cc1ccc(cc1S(=O)(=O)F)C(=O)OC[C@@H]2[C@H]
    ([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O; CCc
    1ccc(cc1S(=O)(=O)F)C(=O)OCC2C(C(C(O2)n3c
    nc4c3ncnc4N)O)O; CCc1ccc(cc1[S](F)(=O)=O
    )C(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c
    (N)ncnc34    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 4-ethyl-3-fluorosulfonyl-benzoate
    11773
    9K9
    ZINC000004097050    		 8 C10 H12 N5 O7 P InChI=1S/C10H12N5O7P/c11-
    10-13-7-4(8(17)14-10)12-2
    -15(7)9-6-5(3(1-16)20-9)2
    1-23(18,19)22-6/h2-3,5-6,
    9,16H,1H2,(H,18,19)(H3,11
    ,13,14,17)/t3-,5-,6-,9-/m
    1/s1;
    UASRYODFRYWBRC-UUOKFMHZSA-N    		 NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@H]4O
    [P](O)(=O)O[C@@H]34)c2N1; O=C1c2c(NC(=N1
    )N)n(cn2)C4C3OP(OC3C(O4)CO)(=O)O; NC1=NC
    (=O)c2ncn([CH]3O[CH](CO)[CH]4O[P](O)(=O)
    O[CH]34)c2N1; c1nc2c(n1C3C4C(C(O3)CO)OP(
    =O)(O4)O)NC(=NC2=O)N; c1nc2c(n1[C@H]3[C@
    H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)NC(=NC
    2=O)N    		 2-amino-9-[(2S,3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3,9-dihydro-6H-purin-6-one
    11774
    9KB
    CHEMBL4209702    		 1 C17 H21 F N4 O InChI=1S/C17H21FN4O/c18-1
    6-4-2-15(3-5-16)12-22-11-
    10-20(13-17(22)23)7-1-8-2
    1-9-6-19-14-21/h2-6,9,14H
    ,1,7-8,10-13H2;
    NBFKCPBQLPIJMN-UHFFFAOYSA-N    		 Fc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1; c1cc
    (ccc1CN2CCN(CC2=O)CCCn3ccnc3)F    		 1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
    11775
    9KD
    CHEMBL4528039    		 2 C27 H22 N4 O5 InChI=1S/C27H22N4O5/c1-3-
    25(32)29-21-15-24(17(2)20
    -14-18(16-28)8-9-19(20)21
    )36-23-7-5-4-6-22(23)35-1
    3-12-31-11-10-26(33)30-27
    (31)34/h3-11,14-15H,1,12-
    13H2,2H3,(H,29,32)(H,30,3
    3,34);
    FFULUQDOKSUESE-UHFFFAOYSA-N    		 Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(NC(=
    O)C=C)c4ccc(cc14)C#N; Cc1c2cc(ccc2c(cc1O
    c3ccccc3OCCN4C=CC(=O)NC4=O)NC(=O)C=C)C#N
    ; c1c(c(ccc1)Oc2cc(c3c(c2C)cc(cc3)C#N)NC
    (=O)\C=C)OCCN4C(NC(C=C4)=O)=O    		 N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide
    11776
    9KE
    CHEMBL4218919    		 1 C17 H21 Cl N4 O InChI=1S/C17H21ClN4O/c18-
    16-4-2-15(3-5-16)12-22-11
    -10-20(13-17(22)23)7-1-8-
    21-9-6-19-14-21/h2-6,9,14
    H,1,7-8,10-13H2;
    UHJVZFXZSLURRR-UHFFFAOYSA-N    		 Clc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1; c1c
    c(ccc1CN2CCN(CC2=O)CCCn3ccnc3)Cl    		 1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
    11777
    9KF
    ZINC000034003604    		 2 C18 H18 O3 InChI=1S/C18H18O3/c1-3-21
    -18(20)13(2)15-10-7-11-16
    (12-15)17(19)14-8-5-4-6-9
    -14/h4-13H,3H2,1-2H3/t13-
    /m0/s1;
    CQSMNXCTDMLMLM-ZDUSSCGKSA-N    		 CCOC(=O)C(C)c1cccc(c1)C(=O)c2ccccc2; CCO
    C(=O)[CH](C)c1cccc(c1)C(=O)c2ccccc2; CCO
    C(=O)[C@@H](C)c1cccc(c1)C(=O)c2ccccc2    		 ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate
    11778
    9KG
    CHEMBL4578515    		 1 C28 H24 N4 O5 InChI=1S/C28H24N4O5/c1-4-
    27(34)31(3)22-16-25(18(2)
    21-15-19(17-29)9-10-20(21
    )22)37-24-8-6-5-7-23(24)3
    6-14-13-32-12-11-26(33)30
    -28(32)35/h4-12,15-16H,1,
    13-14H2,2-3H3,(H,30,33,35
    );
    OFTCTICPJPOVAI-UHFFFAOYSA-N    		 CN(C(=O)C=C)c1cc(Oc2ccccc2OCCN3C=CC(=O)N
    C3=O)c(C)c4cc(ccc14)C#N; Cc1c2cc(ccc2c(c
    c1Oc3ccccc3OCCN4C=CC(=O)NC4=O)N(C)C(=O)C
    =C)C#N; N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc
    3cc(N(C(\C=C)=O)C)c4c(c3C)cc(cc4)C#N    		 N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylprop-2-enamide
    11779
    9KH    		 20 C8 H9 N O4 InChI=1S/C8H9NO4/c1-4-5(2
    -8(12)13)9-7(11)3-6(4)10/
    h3H,2H2,1H3,(H,12,13)(H2,
    9,10,11);
    MGGXBHMHJPCYSF-UHFFFAOYSA-N    		 Cc1c(cc(nc1CC(=O)O)O)O; Cc1c(O)cc(O)nc1C
    C(O)=O    		 6-carboxy methyl-4-hydroxy-2-pyridinol
    11780
    9KI    		 2 C28 H29 F N10 O2 InChI=1S/C28H29FN10O2/c1-
    28(35-27(40)41-3,21-4-6-2
    3(29)7-5-21)22-14-30-26(3
    1-15-22)38-10-8-37(9-11-3
    8)25-24-12-19(17-39(24)34
    -18-32-25)20-13-33-36(2)1
    6-20/h4-7,12-18H,8-11H2,1
    -3H3,(H,35,40)/t28-/m0/s1;
    KTPLYBJJFYLCFB-NDEPHWFRSA-N    		 CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5
    cc(cn5ncn4)c6cnn(c6)C)NC(=O)OC; COC(=O)N
    [C@@](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3
    )c4ncnn5cc(cc45)c6cnn(C)c6; COC(=O)N[C](
    C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncn
    n5cc(cc45)c6cnn(C)c6; C[C@](c1ccc(cc1)F)
    (c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cn
    n(c6)C)NC(=O)OC    		 methyl ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate
    11781
    9KJ    		 4 C13 H26 N O12 P InChI=1S/C13H26NO12P/c15-
    1-5-8(18)12(6(2-16)14(5)4
    -27(22,23)24)26-13-11(21)
    10(20)9(19)7(3-17)25-13/h
    5-13,15-21H,1-4H2,(H2,22,
    23,24)/t5-,6-,7-,8-,9-,10
    +,11-,12-,13-/m1/s1;
    QVTCDBMCRXGRKE-DFIZWEOJSA-N    		 C(C2C(OC1C(O)C(C(C(CO)O1)O)O)C(C(N2CP(=O
    )(O)O)CO)O)O; OC[CH]1O[CH](O[CH]2[CH](O)
    [CH](CO)N(C[P](O)(O)=O)[CH]2CO)[CH](O)[C
    H](O)[CH]1O; OC[C@H]1O[C@H](O[C@H]2[C@H]
    (O)[C@@H](CO)N(C[P](O)(O)=O)[C@@H]2CO)[C
    @H](O)[C@@H](O)[C@@H]1O; C([C@@H]1[C@H](
    [C@@H]([C@H](N1CP(=O)(O)O)CO)O[C@@H]2[C@
    @H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O;
    C(C1C(C(C(N1CP(=O)(O)O)CO)OC2C(C(C(C(O2)
    CO)O)O)O)O)O    		 {[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid;
    {[(2R,3R,4R,5R)-3-(alpha-D-glucosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid;
    {[(2R,3R,4R,5R)-3-(D-glucosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid;
    {[(2R,3R,4R,5R)-3-(glucosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid
    11782
    9KK
    ZINC000002389619    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-4-
    5-6(8-2)7(9)10/h6,8H,3-5H
    2,1-2H3,(H,9,10)/t6-/m0/s
    1;
    FPDYKABXINADKS-LURJTMIESA-N    		 CCCCC(C(=O)O)NC; CCCC[C@@H](C(=O)O)NC; C
    CCC[CH](NC)C(O)=O; CCCC[C@H](NC)C(O)=O    		 N-methyl norleucine
    11783
    9KL
    CHEMBL75435
    DB09214
    ZINC000000005560    		 10 C16 H14 O3 InChI=1S/C16H14O3/c1-11(1
    6(18)19)13-8-5-9-14(10-13
    )15(17)12-6-3-2-4-7-12/h2
    -11H,1H3,(H,18,19)/t11-/m
    0/s1;
    DKYWVDODHFEZIM-NSHDSACASA-N    		 C[CH](C(O)=O)c1cccc(c1)C(=O)c2ccccc2; CC
    (c1cccc(c1)C(=O)c2ccccc2)C(=O)O; C[C@@H]
    (c1cccc(c1)C(=O)c2ccccc2)C(=O)O; C[C@H](
    C(O)=O)c1cccc(c1)C(=O)c2ccccc2; c1cc(C(C
    )C(=O)O)cc(c1)C(=O)c2ccccc2    		 (2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid;
    Dexketoprofen
    11784
    9KO
    CHEMBL4214342    		 2 C33 H32 F3 N9 O3 InChI=1S/C33H32F3N9O3/c1-
    20-7-8-25(39-30(47)22-5-4
    -6-24(15-22)33(34,35)36)1
    6-27(20)45-19-23-17-38-31
    (41-29(23)42(3)32(45)48)4
    0-26-9-10-28(37-18-26)44-
    13-11-43(12-14-44)21(2)46
    /h4-10,15-18H,11-14,19H2,
    1-3H3,(H,39,47)(H,38,40,4
    1);
    FCMNXGJPIJFWQV-UHFFFAOYSA-N    		 Cc1ccc(cc1N2Cc3cnc(nc3N(C2=O)C)Nc4ccc(nc
    4)N5CCN(CC5)C(=O)C)NC(=O)c6cccc(c6)C(F)(
    F)F; c6cc(C(F)(F)F)cc(C(=O)Nc1ccc(c(c1)N
    5C(N(C)c4nc(Nc2cnc(cc2)N3CCN(C(C)=O)CC3)
    ncc4C5)=O)C)c6; CN1C(=O)N(Cc2cnc(Nc3ccc(
    nc3)N4CCN(CC4)C(C)=O)nc12)c5cc(NC(=O)c6c
    ccc(c6)C(F)(F)F)ccc5C    		 N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
    11785
    9KP    		 0 C17 H20 N2 O6 InChI=1S/C17H20N2O6/c18-1
    3(16(22)23)7-3-4-10-19-14
    (17(24)25)9-8-11-5-1-2-6-
    12(11)15(20)21/h1-2,5-6,8
    -9,13H,3-4,7,10,18H2,(H,2
    0,21)(H,22,23)(H,24,25)/b
    9-8+,19-14+/t13-/m0/s1;
    SPDZYZMDISKQIF-OQQJUMBRSA-N    		 N[C@@H](CCCCN=C(\C=C\c1ccccc1C(O)=O)C(O)
    =O)C(O)=O; N[CH](CCCCN=C(C=Cc1ccccc1C(O)
    =O)C(O)=O)C(O)=O; C(/C(=O)O)(=N\CCCCC(N)
    C(=O)O)\C=C\c1c(C(O)=O)cccc1; c1ccc(c(c1
    )C=CC(=NCCCCC(C(=O)O)N)C(=O)O)C(=O)O; c1
    ccc(c(c1)/C=C/C(=N\CCCC[C@@H](C(=O)O)N)/
    C(=O)O)C(=O)O    		 (E)-N~6~-[(2E)-1-carboxy-3-(2-carboxyphenyl)prop-2-en-1-ylidene]-L-lysine
    11786
    9KQ
    CHEMBL3988703
    ZINC000008726387    		 4 C16 H11 N5 InChI=1S/C16H11N5/c1-2-6-
    12(7-3-1)15-19-14-9-5-4-8
    -13(14)16(20-15)21-10-17-
    18-11-21/h1-11H;
    PNPWQEYBCDBCSQ-UHFFFAOYSA-N    		 c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4; n1c(n
    c(c2ccccc12)n3cnnc3)c4ccccc4    		 2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline
    11787
    9KR
    CHEMBL4176693    		 1 C27 H40 O3 InChI=1S/C27H40O3/c1-5-7-
    22(28)12-9-18(2)23-13-14-
    24-21(8-6-15-27(23,24)4)1
    1-10-20-16-25(29)19(3)26(
    30)17-20/h5,7,10-11,18,23
    -26,29-30H,3,6,8-9,12-17H
    2,1-2,4H3/b7-5+,21-11+/t1
    8-,23-,24+,25-,26-,27-/m1
    /s1;
    VGMKRRGYTONKLW-FOWSJJJVSA-N    		 C/C=C/C(=O)CC[C@@H](C)[C@H]1CC[C@@H]\2[C
    @@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)
    O)O)C; C/C=C/C(=O)CC[C@@H](C)[C@H]1CC[C@
    H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C(=C)
    [C@H](O)C\3; O=C(\C=C\C)CCC(C)C1CCC2C1(C
    CCC2=[C@H][C@H]=C3CC(C(\C(C3)O)=C)O)C; C
    C=CC(=O)CC[CH](C)[CH]1CC[CH]2C(CCC[C]12C
    )=CC=C3C[CH](O)C(=C)[CH](O)C3; CC=CC(=O)
    CCC(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O
    )O)C    		 (E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one
    11788
    9KS
    CHEMBL1456301
    ZINC000000404269    		 8 C8 H9 N O2 InChI=1S/C8H9NO2/c1-6(10)
    9-7-4-2-3-5-8(7)11/h2-5,1
    1H,1H3,(H,9,10);
    ADVGKWPZRIDURE-UHFFFAOYSA-N    		 N(C(C)=O)c1ccccc1O; CC(=O)Nc1ccccc1O N-(2-hydroxyphenyl)acetamide
    11789
    9KT
    CHEMBL4281139
    ZINC000000015173    		 1 C10 H10 N2 O2 InChI=1S/C10H10N2O2/c1-11
    -7-5-3-4-6-8(7)12(2)10(14
    )9(11)13/h3-6H,1-2H3;
    MXWJILNOXSNALO-UHFFFAOYSA-N    		 CN1c2ccccc2N(C(=O)C1=O)C; CN1C(=O)C(=O)N
    (C)c2ccccc12    		 1,4-dimethylquinoxaline-2,3-dione
    11790
    9KU    		 1 C21 H19 N3 O6 InChI=1S/C21H19N3O6/c25-1
    6(11-30-15-9-3-6-12-5-1-2
    -7-13(12)15)24-10-4-8-14(
    24)19-22-17(21(28)29)18(2
    6)20(27)23-19/h1-3,5-7,9,
    14,26H,4,8,10-11H2,(H,28,
    29)(H,22,23,27)/t14-/m0/s
    1;
    SALSCRPWDRUSQC-AWEZNQCLSA-N    		 C4(NC(C1CCCN1C(=O)COc3cccc2ccccc23)=NC(=
    C4O)C(O)=O)=O; c1ccc2c(c1)cccc2OCC(=O)N3
    CCC[C@H]3C4=NC(=C(C(=O)N4)O)C(=O)O; OC(=
    O)C1=C(O)C(=O)NC(=N1)[CH]2CCCN2C(=O)COc3
    cccc4ccccc34; c1ccc2c(c1)cccc2OCC(=O)N3C
    CCC3C4=NC(=C(C(=O)N4)O)C(=O)O; OC(=O)C1=
    C(O)C(=O)NC(=N1)[C@@H]2CCCN2C(=O)COc3ccc
    c4ccccc34    		 5-hydroxy-2-[(2S)-1-{[(naphthalen-1-yl)oxy]acetyl}pyrrolidin-2-yl]-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid;
    SRI-29789
    11791
    9KV    		 2 C31 H35 N3 O S InChI=1S/C31H35N3OS/c35-3
    1(32-24-16-8-3-9-17-24)29
    (23-14-6-2-7-15-23)34-26-
    19-11-10-18-25(26)33-30(3
    4)28-21-20-27(36-28)22-12
    -4-1-5-13-22/h1,4-5,10-13
    ,18-21,23-24,29H,2-3,6-9,
    14-17H2,(H,32,35)/t29-/m0
    /s1;
    AUFPVOAEDLSRHU-LJAQVGFWSA-N    		 c1ccc(cc1)c2ccc(s2)c3nc4ccccc4n3[C@@H](C
    5CCCCC5)C(=O)NC6CCCCC6; O=C(NC1CCCCC1)[C
    H](C2CCCCC2)n3c4ccccc4nc3c5sc(cc5)c6cccc
    c6; c1ccc(cc1)c2ccc(s2)c3nc4ccccc4n3C(C5
    CCCCC5)C(=O)NC6CCCCC6; O=C(NC1CCCCC1)[C@
    H](C2CCCCC2)n3c4ccccc4nc3c5sc(cc5)c6cccc
    c6; n3c6c(n(C(C(=O)NC1CCCCC1)C2CCCCC2)c3
    c5ccc(c4ccccc4)s5)cccc6    		 (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)-1H-benzimidazol-1-yl]acetamide
    11792
    9KW
    CHEMBL4286098
    ZINC000015733663    		 2 C24 H28 N4 O5 S InChI=1S/C24H28N4O5S/c1-2
    6-21-14-19(25-34(31,32)18
    -8-7-16-5-3-4-6-17(16)13-
    18)20(28-9-11-33-12-10-28
    )15-22(21)27(2)24(30)23(2
    6)29/h7-8,13-15,25H,3-6,9
    -12H2,1-2H3;
    HKFDPIBCGYGLOO-UHFFFAOYSA-N    		 CN1c2cc(c(cc2N(C(=O)C1=O)C)N3CCOCC3)NS(=
    O)(=O)c4ccc5c(c4)CCCC5; CN1C(=O)C(=O)N(C
    )c2cc(N3CCOCC3)c(N[S](=O)(=O)c4ccc5CCCCc
    5c4)cc12    		 ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
    11793
    9KX
    CHEMBL4161578    		 2 C27 H38 O3 InChI=1S/C27H38O3/c1-5-6-
    7-10-24(28)18(2)22-13-14-
    23-21(9-8-15-27(22,23)4)1
    2-11-20-16-25(29)19(3)26(
    30)17-20/h5-7,10-12,18,22
    -23,25-26,29-30H,3,8-9,13
    -17H2,1-2,4H3/b6-5+,10-7+
    ,21-12+/t18-,22+,23-,25+,
    26+,27+/m0/s1;
    NXEUFUPQFMVYDT-SVJWBRFGSA-N    		 CC=CC=CC(=O)[CH](C)[CH]1CC[CH]2C(CCC[C]1
    2C)=CC=C3C[CH](O)C(=C)[CH](O)C3; C/C=C/C
    =C/C(=O)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@
    ]12C)=C\C=C/3C[C@@H](O)C(=C)[C@H](O)C/3;
    CC=CC=CC(=O)C(C)C1CCC2C1(CCCC2=CC=C3CC(
    C(=C)C(C3)O)O)C; C/C=C/C=C/C(=O)[C@@H](C
    )[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C
    @H](C(=C)[C@@H](C3)O)O)C; OC\1CC(/CC(C/1
    =C)O)=C/C=C3/C2C(C(CC2)C(C)C(=O)\C=C\[C@
    H]=CC)(CCC3)C    		 (2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one
    11794
    9KY    		 2 C28 H35 N3 O2 InChI=1S/C28H35N3O2/c32-1
    9-20-15-17-22(18-16-20)27
    -30-24-13-7-8-14-25(24)31
    (27)26(21-9-3-1-4-10-21)2
    8(33)29-23-11-5-2-6-12-23
    /h7-8,13-18,21,23,26,32H,
    1-6,9-12,19H2,(H,29,33)/t
    26-/m0/s1;
    VNQAIQZVCULCDE-SANMLTNESA-N    		 c1ccc2c(c1)nc(n2C(C3CCCCC3)C(=O)NC4CCCCC
    4)c5ccc(cc5)CO; OCc1ccc(cc1)c2nc3ccccc3n
    2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5; n3c5c(n
    (C(C(NC1CCCCC1)=O)C2CCCCC2)c3c4ccc(cc4)C
    O)cccc5; c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3
    )C(=O)NC4CCCCC4)c5ccc(cc5)CO; OCc1ccc(cc
    1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCC
    CC5    		 (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide
    11795
    9KZ
    CHEMBL1740332
    ZINC000003382882    		 3 C14 H15 N O2 InChI=1S/C14H15NO2/c1-4-1
    7-14(16)13-9(2)11-7-5-6-8
    -12(11)15-10(13)3/h5-8H,4
    H2,1-3H3;
    ASEYONPNBCGPAZ-UHFFFAOYSA-N    		 CCOC(=O)c1c(c2ccccc2nc1C)C; CCOC(=O)c1c(
    C)nc2ccccc2c1C    		 ethyl 2,4-dimethylquinoline-3-carboxylate
    11796
    9L0    		 1 C21 H18 F N7 O InChI=1S/C21H18FN7O/c1-12
    -7-18(28(2)27-12)16-10-25
    -21(29-11-13(8-23)26-20(1
    6)29)24-9-15-14-5-6-30-19
    (14)4-3-17(15)22/h3-4,7,1
    0-11H,5-6,9H2,1-2H3,(H,24
    ,25);
    WUFADHRATSOXBZ-UHFFFAOYSA-N    		 Cn1nc(C)cc1c2cnc(NCc3c(F)ccc4OCCc34)n5cc
    (nc25)C#N; Cc1cc(n(C)n1)c1cnc(NCc2c(F)cc
    c3OCCc23)n2cc(C#N)nc12; Cc1cc(n(n1)C)c2c
    nc(n3c2nc(c3)C#N)NCc4c(ccc5c4CCO5)F    		 (4R)-8-(1,3-dimethyl-1H-pyrazol-5-yl)-5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}imidazo[1,2-c]pyrimidine-2-carbonitrile;
    MRTX-1919
    11797
    9L1    		 1 C32 H45 N O6 InChI=1S/C32H45NO6/c1-18(
    4-9-28(35)33-22-15-19(29(
    36)37)14-20(16-22)30(38)3
    9)25-7-8-26-24-6-5-21-17-
    23(34)10-12-31(21,2)27(24
    )11-13-32(25,26)3/h14-16,
    18,21,23-27,34H,4-13,17H2
    ,1-3H3,(H,33,35)(H,36,37)
    (H,38,39)/t18-,21-,23-,24
    +,25-,26+,27+,31+,32-/m1/
    s1;
    BFYYXWCXPZTBMZ-ZCONXCDASA-N    		 C[C@H](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)
    [C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)C
    C[C@]5(C)[C@H]4CC[C@]23C; CC(CCC(=O)Nc1c
    c(cc(c1)C(=O)O)C(=O)O)C2CCC3C2(CCC4C3CCC
    5C4(CCC(C5)O)C)C; C[C@H](CCC(=O)Nc1cc(cc
    (c1)C(=O)O)C(=O)O)[C@H]2CC[C@@H]3[C@@]2(
    CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)
    O)C)C; C[CH](CCC(=O)Nc1cc(cc(c1)C(O)=O)C
    (O)=O)[CH]2CC[CH]3[CH]4CC[CH]5C[CH](O)CC
    [C]5(C)[CH]4CC[C]23C; c1c(C(O)=O)cc(C(O)
    =O)cc1NC(CCC(C4CCC5C2C(C3(C)C(CC2)CC(CC3
    )O)CCC45C)C)=O    		 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid
    11798
    9L2
    CHEMBL4095486    		 1 C15 H19 N3 O4 InChI=1S/C15H19N3O4/c16-1
    1-13(21)12(20)10(7-19)22-
    14(11)15-17-6-9(18-15)8-4
    -2-1-3-5-8/h1-6,10-14,19-
    21H,7,16H2,(H,17,18)/t10-
    ,11-,12-,13-,14-/m1/s1;
    XNWVPLWFFIGCKG-DHGKCCLASA-N    		 c1ccc(cc1)c2c[nH]c(n2)[C@H]3[C@@H]([C@H]
    ([C@@H]([C@H](O3)CO)O)O)N; N[C@@H]1[C@@H
    ](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]cc(n2
    )c3ccccc3; N[CH]1[CH](O)[CH](O)[CH](CO)O
    [CH]1c2[nH]cc(n2)c3ccccc3; c1ccc(cc1)c2c
    [nH]c(n2)C3C(C(C(C(O3)CO)O)O)N    		 (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol
    11799
    9L3    		 1 C10 H17 N3 O6 P InChI=1S/C10H16N3O6P/c1-6
    -3-13(5-12-10(6)11)9-2-7(
    14)8(19-9)4-18-20(15,16)1
    7/h3,5,7-9,11,14H,2,4H2,1
    H3,(H2,15,16,17)/p+1/t7-,
    8+,9+/m0/s1;
    RJJVNUWWHKQVPB-DJLDLDEBSA-O    		 Cc1c[n+](cnc1N)[C@H]2C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O2; Cc1c[n+](cnc1N)C2CC(C(O2)
    COP(=O)(O)O)O; Cc1c[n+](cnc1N)[C@H]2C[C@
    @H]([C@H](O2)COP(=O)(O)O)O; Cc1c[n+](cnc
    1N)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2    		 [(2R,3S,5R)-5-(4-azanyl-5-methyl-pyrimidin-1-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    11800
    9L4
    CHEMBL1668243
    ZINC000066099204    		 2 C28 H23 Cl2 F2 N3 O3 InChI=1S/C28H23Cl2F2N3O3/
    c29-18-9-6-16(7-10-18)26-
    33-23-13-20(31)21(32)14-2
    4(23)35(26)25(15-4-2-1-3-
    5-15)27(36)34-22-11-8-17(
    28(37)38)12-19(22)30/h6-1
    5,25H,1-5H2,(H,34,36)(H,3
    7,38)/t25-/m0/s1;
    OLLRSJLKNAIFCJ-VWLOTQADSA-N    		 c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)
    Nc5ccc(cc5Cl)C(=O)O)F)F)Cl; c1cc(ccc1c2n
    c3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(
    cc5Cl)C(=O)O)F)F)Cl; OC(=O)c1ccc(NC(=O)[
    CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl
    )cc5)c(Cl)c1; OC(=O)c1ccc(NC(=O)[C@H](C2
    CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)c
    (Cl)c1; n3(C(C(=O)Nc1c(Cl)cc(C(O)=O)cc1)
    C2CCCCC2)c5cc(c(cc5nc3c4ccc(Cl)cc4)F)F    		 3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

    • yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218