Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
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 ●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 ";".

    • << < 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    9201
    7H2
    CHEMBL3983039
    ZINC000584905430    		 2 C18 H13 Cl F3 N5 O InChI=1S/C18H13ClF3N5O/c1
    -9-2-3-15-24-11(8-26-14(1
    9)6-13(25-26)18(20,21)22)
    5-16(28)27(15)17(9)12-4-1
    0(12)7-23/h2-3,5-6,10,12H
    ,4,8H2,1H3/t10-,12+/m0/s1;
    PXLJMGCNGCDJTO-CMPLNLGQSA-N    		 CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F
    )Cl)C=C1)C4CC4C#N; C=3C2=NC(Cn1nc(cc1Cl)
    C(F)(F)F)=CC(N2C(=C(C=3)C)C4CC4C#N)=O; C
    C1=C([C@@H]2C[C@H]2C#N)N3C(=O)C=C(Cn4nc(
    cc4Cl)C(F)(F)F)N=C3C=C1; CC1=C(N2C(=NC(=
    CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)[C@@H]
    4C[C@H]4C#N; CC1=C([CH]2C[CH]2C#N)N3C(=O
    )C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1    		 (1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile
    9202
    7H3
    CHEMBL3919597
    ZINC000145711034    		 1 C18 H16 Br F N4 O2 S InChI=1S/C18H16BrFN4O2S/c
    19-11-1-4-15(22-8-11)16(2
    5)23-12-2-3-14(20)13(7-12
    )18-10(5-6-26-18)9-27-17(
    21)24-18/h1-4,7-8,10H,5-6
    ,9H2,(H2,21,24)(H,23,25)/
    t10-,18+/m0/s1;
    DACRJCISVSMZQT-XTZNXHDOSA-N    		 c1cc(c(cc1NC(=O)c2ccc(cn2)Br)C34C(CCO3)C
    SC(=N4)N)F; NC1=N[C@]2(OCC[C@H]2CS1)c3cc
    (NC(=O)c4ccc(Br)cn4)ccc3F; c4(Br)ccc(C(N
    c3ccc(c(C12C(CSC(N)=N1)CCO2)c3)F)=O)nc4;
    c1cc(c(cc1NC(=O)c2ccc(cn2)Br)[C@@]34[C@
    @H](CCO3)CSC(=N4)N)F; NC1=N[C]2(OCC[CH]2
    CS1)c3cc(NC(=O)c4ccc(Br)cn4)ccc3F    		 N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide
    9203
    7H4
    ZINC000584905457    		 1 C15 H21 N5 O InChI=1S/C15H21N5O/c1-3-1
    3(21)20-8-11(5-4-10(20)2)
    19-15-12-6-7-16-14(12)17-
    9-18-15/h6-7,9-11H,3-5,8H
    2,1-2H3,(H2,16,17,18,19)/
    t10-,11+/m0/s1;
    VCTGEVNTYUYDAZ-WDEREUQCSA-N    		 CCC(=O)N1CC(CCC1C)Nc2c3cc[nH]c3ncn2; CCC
    (=O)N1C[C@@H](CC[C@@H]1C)Nc2c3cc[nH]c3nc
    n2; CCC(=O)N1C[C@@H](CC[C@@H]1C)Nc2ncnc3
    [nH]ccc23; n3c2c(c(NC1CCC(C)N(C(=O)CC)C1
    )ncn2)cc3; CCC(=O)N1C[CH](CC[CH]1C)Nc2nc
    nc3[nH]ccc23    		 1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
    9204
    7H5
    CHEMBL4086156
    ZINC000584905458    		 1 C28 H29 Cl F3 N5 O5 S InChI=1S/C28H29ClF3N5O5S/
    c1-43(40,41)18-4-2-3-16(1
    1-18)20-12-17(29)5-6-19(2
    0)24(28(30,31)32)42-23-13
    -22(35-26(33)36-23)37-9-7
    -27(8-10-37)14-21(25(38)3
    9)34-15-27/h2-6,11-13,21,
    24,34H,7-10,14-15H2,1H3,(
    H,38,39)(H2,33,35,36)/t21
    -,24+/m0/s1;
    VILFJXJLOMHHDU-XUZZJYLKSA-N    		 C[S](=O)(=O)c1cccc(c1)c2cc(Cl)ccc2[CH](O
    c3cc(nc(N)n3)N4CCC5(CC4)CN[CH](C5)C(O)=O
    )C(F)(F)F; CS(=O)(=O)c1cccc(c1)c2cc(ccc2
    [C@H](C(F)(F)F)Oc3cc(nc(n3)N)N4CCC5(CC4)
    C[C@H](NC5)C(=O)O)Cl; C[S](=O)(=O)c1cccc
    (c1)c2cc(Cl)ccc2[C@@H](Oc3cc(nc(N)n3)N4C
    CC5(CC4)CN[C@@H](C5)C(O)=O)C(F)(F)F; CS(
    =O)(=O)c1cccc(c1)c2cc(ccc2C(C(F)(F)F)Oc3
    cc(nc(n3)N)N4CCC5(CC4)CC(NC5)C(=O)O)Cl;
    C(C5CC4(CCN(c3cc(OC(c2c(c1cccc(S(=O)(=O)
    C)c1)cc(cc2)Cl)C(F)(F)F)nc(N)n3)CC4)CN5)
    (O)=O    		 (3S)-8-(2-amino-6-{(1R)-1-[5-chloro-3'-(methylsulfonyl)[1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
    9205
    7H6
    CHEMBL4529787    		 4 C15 H24 O3 InChI=1S/C15H24O3/c1-9(2)
    11-4-5-12(14(17)18)15(11)
    7-6-10(3)13(16)8-15/h6,9,
    11-13,16H,4-5,7-8H2,1-3H3
    ,(H,17,18)/t11-,12+,13-,1
    5-/m0/s1;
    ZIOMQRRFPWLXDN-XFMPKHEZSA-N    		 CC1=CCC2(CC1O)C(CCC2C(=O)O)C(C)C; CC(C)[
    C@@H]1CC[C@H](C(O)=O)[C@]12CC=C(C)[C@@H]
    (O)C2; C12(C(CCC1C(C)C)C(O)=O)CC(O)C(C)=
    CC2; CC(C)[CH]1CC[CH](C(O)=O)[C]12CC=C(C
    )[CH](O)C2; CC1=CC[C@]2(C[C@@H]1O)[C@@H]
    (CC[C@@H]2C(=O)O)C(C)C    		 (1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylic acid
    9206
    7H7
    CHEMBL4570969    		 1 C21 H24 N6 InChI=1S/C21H24N6/c1-14(1
    9(26(3)4)16-10-6-5-7-11-1
    6)22-20-17-12-8-9-13-18(1
    7)21-24-23-15(2)27(21)25-
    20/h5-14,19H,1-4H3,(H,22,
    25)/t14-,19+/m0/s1;
    MSFPLTWUFWOKBX-IFXJQAMLSA-N    		 C[CH](Nc1nn2c(C)nnc2c3ccccc13)[CH](N(C)C
    )c4ccccc4; Cc1nnc2n1nc(c3c2cccc3)NC(C)C(
    c4ccccc4)N(C)C; CN(C)C(c1ccccc1)C(C)Nc2n
    n4c(c3c2cccc3)nnc4C; C[C@H](Nc1nn2c(C)nn
    c2c3ccccc13)[C@@H](N(C)C)c4ccccc4; Cc1nn
    c2n1nc(c3c2cccc3)N[C@@H](C)[C@H](c4ccccc
    4)N(C)C    		 (1S,2S)-N~1~,N~1~-dimethyl-N~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine
    9207
    7H8    		 1 C28 H38 N5 O2 InChI=1S/C28H37N5O2/c1-20
    -16-32(23(15-29-20)17-31-
    11-7-10-25(31)34)18-26(35
    )33-19-28(2,3)27-24(33)13
    -22(14-30-27)12-21-8-5-4-
    6-9-21/h4-6,8-9,13-14,20,
    23,29H,7,10-12,15-19H2,1-
    3H3/p+1/t20-,23-/m1/s1;
    ALAFRPAHGDJVFE-NFBKMPQASA-O    		 CC1CN(C(C[NH2+]1)CN2CCCC2=O)CC(=O)N3CC(c
    4c3cc(cn4)Cc5ccccc5)(C)C; C[CH]1CN(CC(=O
    )N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[CH](C[N
    H2+]1)CN5CCCC5=O; C[C@@H]1CN([C@H](C[NH2
    +]1)CN2CCCC2=O)CC(=O)N3CC(c4c3cc(cn4)Cc5
    ccccc5)(C)C; C[C@@H]1CN(CC(=O)N2CC(C)(C)
    c3ncc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)CN5C
    CCC5=O    		 1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one
    9208
    7H9    		 3 C29 H41 F N5 O2 InChI=1S/C29H40FN5O2/c1-2
    0-15-34(25(14-31-20)16-33
    -9-10-37-18-21(33)2)17-27
    (36)35-19-29(3,4)28-26(35
    )12-23(13-32-28)11-22-5-7
    -24(30)8-6-22/h5-8,12-13,
    20-21,25,31H,9-11,14-19H2
    ,1-4H3/p+1/t20-,21-,25-/m
    1/s1;
    XIQKDUKFFKQZAO-DNRQZRRGSA-O    		 CC1CN(C(C[NH2+]1)CN2CCOCC2C)CC(=O)N3CC(c
    4c3cc(cn4)Cc5ccc(cc5)F)(C)C; C[C@@H]1CN(
    CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)
    [C@H](C[NH2+]1)CN5CCOC[C@H]5C; C[CH]1CN(
    CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)
    [CH](C[NH2+]1)CN5CCOC[CH]5C; C[C@@H]1CN(
    [C@H](C[NH2+]1)CN2CCOC[C@H]2C)CC(=O)N3CC
    (c4c3cc(cn4)Cc5ccc(cc5)F)(C)C    		 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
    9209
    7HA
    CHEMBL1089501
    ZINC000044460341    		 2 C22 H21 Cl N2 O6 InChI=1S/C22H21ClN2O6/c1-
    14-19(24-21(31-14)16-6-8-
    17(23)9-7-16)13-30-18-5-3
    -4-15(10-18)11-25(12-20(2
    6)27)22(28)29-2/h3-10H,11
    -13H2,1-2H3,(H,26,27);
    UJIBXDMNCMEJAY-UHFFFAOYSA-N    		 Cc1c(nc(o1)c2ccc(cc2)Cl)COc3cccc(c3)CN(C
    C(=O)O)C(=O)OC; COC(=O)N(CC(O)=O)Cc1cccc
    (OCc2nc(oc2C)c3ccc(Cl)cc3)c1; O=C(OC)N(C
    C(=O)O)Cc3cc(OCc1nc(oc1C)c2ccc(Cl)cc2)cc
    c3    		 N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-(methoxycarbonyl)glycine
    9210
    7HC
    CHEMBL2381408
    DB12541
    ZINC000145424989    		 5 C29 H34 Cl2 F N3 O3 InChI=1S/C29H34Cl2FN3O3/c
    1-28(2,3)14-22-29(19-12-7
    -15(30)13-21(19)34-27(29)
    38)23(18-5-4-6-20(31)24(1
    8)32)25(35-22)26(37)33-16
    -8-10-17(36)11-9-16/h4-7,
    12-13,16-17,22-23,25,35-3
    6H,8-11,14H2,1-3H3,(H,33,
    37)(H,34,38)/t16-,17-,22-
    ,23-,25+,29+/m0/s1;
    IDKAKZRYYDCJDU-HBMMIIHUSA-N    		 CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C
    (=O)NC4CCC(CC4)O)c5cccc(c5F)Cl; O=C5C3(C
    (c1c(F)c(ccc1)Cl)C(C(NC2CCC(O)CC2)=O)NC3
    CC(C)(C)C)c4c(cc(cc4)Cl)N5; CC(C)(C)C[CH
    ]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4
    cc(Cl)ccc34)C(=O)N[CH]5CC[CH](O)CC5; CC(
    C)(C)C[C@H]1[C@]2(c3ccc(cc3NC2=O)Cl)[C@H
    ]([C@@H](N1)C(=O)NC4CCC(CC4)O)c5cccc(c5F
    )Cl; CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc
    (Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)N
    [C@@H]5CC[C@@H](O)CC5    		 (2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
    9211
    7HD
    ZINC000263620448    		 1 C19 H17 Cl N8 O InChI=1S/C19H17ClN8O/c1-1
    0-4-13(26-29-10)8-28-7-12
    (5-22-28)16-15(20)6-21-19
    -17(16)23-18(24-19)14-9-2
    7(3)25-11(14)2/h4-7,9H,8H
    2,1-3H3,(H,21,23,24);
    FZRLFVHIDOFKIN-UHFFFAOYSA-N    		 Cc1cc(no1)Cn2cc(cn2)c3c(cnc4c3[nH]c(n4)c
    5cn(nc5C)C)Cl; Cn1cc(c(C)n1)c2[nH]c3c(nc
    c(Cl)c3c4cnn(Cc5cc(C)on5)c4)n2    		 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-5-methylisoxazole
    9212
    7HE    		 2 C32 H30 Fe N4 O2 InChI=1S/C32H30N4O2.Fe/c1
    -8-21-18(5)26-12-24-16(3)
    17(4)25(33-24)13-31-23(10
    -11-32(37)38)20(7)28(36-3
    1)15-30-22(9-2)19(6)27(35
    -30)14-29(21)34-26;/h8-9,
    12-15H,1-2,10-11H2,3-7H3,
    (H,37,38);/q-4;+4/b24-12-
    ,25-13-,26-12-,27-14-,28-
    15-,29-14-,30-15-,31-13-;;
    NDBAFPNZLVVOKH-DMXNWQPRSA-N    		 Cc1c(c2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Fe@]3
    (N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)C=C)C
    )C=C)C)C; Cc1c(C)c2C=C3[N@@]4C(=Cc5n6c(C
    =C7[N@@]8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C
    )c5C=C)C(=C3CCC(O)=O)C; O=C(O)CCC1=C(C2=
    Cc5c(\C=C)c(c6C=C8C(\C=C)=C(C7=Cc4c(c(c3
    C=C1N2[Fe](n34)(n56)N78)C)C)C)C)C; Cc1c(
    C)c2C=C3[N]4C(=Cc5n6c(C=C7[N]8C(=Cc1n2[F
    e]468)C(=C7C=C)C)c(C)c5C=C)C(=C3CCC(O)=O
    )C; Cc1c(c2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[F
    e]3(N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)C=
    C)C)C=C)C)C    		 7-METHYL-7-DEPROPIONATEHEMIN
    9213
    7HF
    CHEMBL4090531
    ZINC000584905438    		 1 C26 H31 F2 N5 O3 InChI=1S/C26H31F2N5O3/c1-
    4-36-25-17(2)24(33(31-25)
    19-8-6-5-7-9-19)30-26(34)
    29-23-16-32(12-13-35-3)15
    -20(23)18-10-11-21(27)22(
    28)14-18/h5-11,14,20,23H,
    4,12-13,15-16H2,1-3H3,(H2
    ,29,30,34)/t20-,23+/m0/s1;
    SQGLEZDWHPDRDX-NZQKXSOJSA-N    		 CCOc1c(c(n(n1)c2ccccc2)NC(=O)NC3CN(CC3c4
    ccc(c(c4)F)F)CCOC)C; CCOc1nn(c2ccccc2)c(
    NC(=O)N[CH]3CN(CCOC)C[CH]3c4ccc(F)c(F)c4
    )c1C; CCOc1nn(c2ccccc2)c(NC(=O)N[C@@H]3C
    N(CCOC)C[C@H]3c4ccc(F)c(F)c4)c1C; CCOc1c
    (c(n(n1)c2ccccc2)NC(=O)N[C@@H]3CN(C[C@H]
    3c4ccc(c(c4)F)F)CCOC)C    		 1-[(3S,4R)-4-[3,4-bis(fluoranyl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-ethoxy-4-methyl-2-phenyl-pyrazol-3-yl)urea
    9214
    7HG
    CHEMBL4090107
    ZINC000205441458    		 5 C34 H50 N4 O8 InChI=1S/C34H50N4O8/c1-21
    (2)29-32(41)35-27(20-24-1
    3-11-14-25(39)19-24)33(42
    )38-17-12-15-26(37-38)34(
    43)46-18-10-8-7-9-16-28(4
    4-5)22(3)30(45-6)23(4)31(
    40)36-29/h7-9,11,13-14,16
    ,19,21-23,26-30,37,39H,10
    ,12,15,17-18,20H2,1-6H3,(
    H,35,41)(H,36,40)/b8-7+,1
    6-9+/t22-,23+,26-,27-,28-
    ,29-,30+/m0/s1;
    NEMOPOKMUVPNPN-JJMZVKDLSA-N    		 CC1C(C=CC=CCCOC(=O)C2CCCN(N2)C(=O)C(NC(=
    O)C(NC(=O)C(C1OC)C)C(C)C)Cc3cccc(c3)O)OC
    ; CO[CH]1C=CC=CCCOC(=O)[CH]2CCC[N](N2)C(
    =O)[CH](Cc3cccc(O)c3)NC(=O)[CH](NC(=O)[C
    H](C)[CH](OC)[CH]1C)C(C)C; CO[C@H]1/C=C/
    C=C/CCOC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H]
    (Cc3cccc(O)c3)NC(=O)[C@@H](NC(=O)[C@H](C
    )[C@H](OC)[C@H]1C)C(C)C; C2(C)C(NC(C(C)C
    )C(NC(C(N1CCCC(N1)C(OCCC=CC=CC(C(C2OC)C)
    OC)=O)=O)Cc3cc(ccc3)O)=O)=O; C[C@H]1[C@H
    ](/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[
    C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([C@@H]1O
    C)C)C(C)C)Cc3cccc(c3)O)OC    		 3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
    9215
    7HH
    CHEMBL3983325
    ZINC000584905425    		 2 C23 H19 Cl N2 O5 InChI=1S/C23H19ClN2O5/c24
    -18-9-6-15(7-10-18)14-31-
    20-11-8-17(22(29)25-13-21
    (27)28)12-19(20)26-23(30)
    16-4-2-1-3-5-16/h1-12H,13
    -14H2,(H,25,29)(H,26,30)(
    H,27,28);
    OZHVJQLMONFGDW-UHFFFAOYSA-N    		 OC(=O)CNC(=O)c1ccc(OCc2ccc(Cl)cc2)c(NC(=
    O)c3ccccc3)c1; N(CC(O)=O)C(c1ccc(c(c1)NC
    (=O)c2ccccc2)OCc3ccc(cc3)Cl)=O; c1ccc(cc
    1)C(=O)Nc2cc(ccc2OCc3ccc(cc3)Cl)C(=O)NCC
    (=O)O    		 N-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-1-carbonyl}glycine
    9216
    7HI
    ZINC000039077460    		 8 C31 H38 N2 O5 InChI=1S/C31H38N2O5/c1-2-
    27-30(31(38)32-23-15-13-2
    2(14-16-23)21-9-5-3-6-10-
    21)26-11-7-4-8-12-28(26)3
    3(27)18-17-24(34)19-25(35
    )20-29(36)37/h3,5-6,9-10,
    13-16,24-25,34-35H,2,4,7-
    8,11-12,17-20H2,1H3,(H,32
    ,38)(H,36,37)/t24-,25-/m1
    /s1;
    OUBFNRRLNMXSKZ-JWQCQUIFSA-N    		 CCc1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c2CCC
    CCc2c1C(=O)Nc3ccc(cc3)c4ccccc4; O=C(O)CC
    (O)CC(O)CCn1c(c(c2c1CCCCC2)C(=O)Nc4ccc(c
    3ccccc3)cc4)CC; CCc1c(c2c(n1CCC(CC(CC(=O
    )O)O)O)CCCCC2)C(=O)Nc3ccc(cc3)c4ccccc4;
    CCc1n(CC[CH](O)C[CH](O)CC(O)=O)c2CCCCCc2
    c1C(=O)Nc3ccc(cc3)c4ccccc4; CCc1c(c2c(n1
    CC[C@H](C[C@H](CC(=O)O)O)O)CCCCC2)C(=O)N
    c3ccc(cc3)c4ccccc4    		 (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid
    9217
    7HJ
    ZINC000584905371    		 26 C37 H39 F N4 O4 InChI=1S/C37H39FN4O4/c1-3
    -42(4-2)35(44)24-33(40-34
    (43)22-19-26-11-6-5-7-12-
    26)37(46)41-32(23-27-17-2
    0-30(38)21-18-27)36(45)39
    -25-29-15-10-14-28-13-8-9
    -16-31(28)29/h5-22,32-33H
    ,3-4,23-25H2,1-2H3,(H,39,
    45)(H,40,43)(H,41,46)/b22
    -19+/t32-,33-/m0/s1;
    GDEDTAMXMSKSNF-DBGGJHLHSA-N    		 CCN(CC)C(=O)C[C@H](NC(=O)/C=C/c1ccccc1)C
    (=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCc3cccc4c
    cccc34; CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H]
    (Cc1ccc(cc1)F)C(=O)NCc2cccc3c2cccc3)NC(=
    O)/C=C/c4ccccc4; C([C@H]=Cc1ccccc1)(=O)N
    C(C(=O)NC(Cc2ccc(cc2)F)C(=O)NCc3c4c(ccc3
    )cccc4)CC(=O)N(CC)CC; CCN(CC)C(=O)CC(C(=
    O)NC(Cc1ccc(cc1)F)C(=O)NCc2cccc3c2cccc3)
    NC(=O)C=Cc4ccccc4; CCN(CC)C(=O)C[CH](NC(
    =O)C=Cc1ccccc1)C(=O)N[CH](Cc2ccc(F)cc2)C
    (=O)NCc3cccc4ccccc34    		 N,N-diethyl-N~2~-[(2E)-3-phenylprop-2-enoyl]-L-asparaginyl-4-fluoro-N-[(naphthalen-1-yl)methyl]-L-phenylalaninamide
    9218
    7HK
    CHEMBL564542
    ZINC000043015321    		 1 C21 H18 N4 O3 InChI=1S/C21H18N4O3/c1-28
    -20(26)11-13-2-5-17-19(10
    -13)25-21(27)16-4-3-15(12
    -18(16)24-17)23-14-6-8-22
    -9-7-14/h2-10,12,24H,11H2
    ,1H3,(H,22,23)(H,25,27);
    UHXSMHRHMWNZNO-UHFFFAOYSA-N    		 COC(=O)Cc1ccc2c(c1)NC(=O)c3ccc(cc3N2)Nc4
    ccncc4; COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)cc
    c3C(=O)Nc2c1; O=C(OC)Cc4cc1c(Nc3c(C(=O)N
    1)ccc(Nc2ccncc2)c3)cc4    		 methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
    9219
    7HL
    CHEMBL3902813
    ZINC000146059095    		 2 C21 H16 Cl N O4 InChI=1S/C21H16ClNO4/c22-
    16-11-9-14(10-12-16)13-27
    -18-8-4-7-17(21(25)26)19(
    18)23-20(24)15-5-2-1-3-6-
    15/h1-12H,13H2,(H,23,24)(
    H,25,26);
    YSFMDHPNWDFPGO-UHFFFAOYSA-N    		 c3c(C(Nc1c(cccc1OCc2ccc(cc2)Cl)C(=O)O)=O
    )cccc3; c1ccc(cc1)C(=O)Nc2c(cccc2OCc3ccc
    (cc3)Cl)C(=O)O; OC(=O)c1cccc(OCc2ccc(Cl)
    cc2)c1NC(=O)c3ccccc3    		 2-[(benzenecarbonyl)amino]-3-[(4-chlorophenyl)methoxy]benzoic acid
    9220
    7HM
    CHEMBL3947576
    ZINC000584905358    		 2 C22 H16 Cl N O4 InChI=1S/C22H16ClNO4/c23-
    16-10-8-14(9-11-16)13-28-
    19-7-3-6-18(22(26)27)20(1
    9)24-12-15-4-1-2-5-17(15)
    21(24)25/h1-11H,12-13H2,(
    H,26,27);
    CZTVXWXZRFSBPJ-UHFFFAOYSA-N    		 C(Oc1c(c(ccc1)C(O)=O)N2Cc3c(C2=O)cccc3)c
    4ccc(cc4)Cl; OC(=O)c1cccc(OCc2ccc(Cl)cc2
    )c1N3Cc4ccccc4C3=O; c1ccc2c(c1)CN(C2=O)c
    3c(cccc3OCc4ccc(cc4)Cl)C(=O)O    		 3-[(4-chlorophenyl)methoxy]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
    9221
    7HN
    ZINC000263620841    		 1 C14 H7 F5 O4 InChI=1S/C14H7F5O4/c15-8-
    6(9(16)11(18)12(19)10(8)1
    7)3-5-4(14(22)23)1-2-7(20
    )13(5)21/h1-2,20-21H,3H2,
    (H,22,23);
    OKFLUGFRGVSRHK-UHFFFAOYSA-N    		 c1cc(c(c(c1C(=O)O)Cc2c(c(c(c(c2F)F)F)F)F
    )O)O; O=C(O)c1ccc(O)c(O)c1Cc2c(F)c(F)c(F
    )c(F)c2F; OC(=O)c1ccc(O)c(O)c1Cc2c(F)c(F
    )c(F)c(F)c2F    		 3,4-DIHYDROXY-2-[(2,3,4,5,6-PENTAFLUOROPHENYL)METHYL]BENZOIC ACID
    9222
    7HO
    CHEMBL3957330
    ZINC000584905453    		 2 C23 H18 Cl N O7 InChI=1S/C23H18ClNO7/c24-
    15-10-8-14(9-11-15)12-31-
    19-7-3-5-17(23(29)30)21(1
    9)25-22(28)16-4-1-2-6-18(
    16)32-13-20(26)27/h1-11H,
    12-13H2,(H,25,28)(H,26,27
    )(H,29,30);
    UUTYKXCXDYRGKN-UHFFFAOYSA-N    		 C(Oc1c(c(ccc1)C(=O)O)NC(=O)c2ccccc2OCC(O
    )=O)c3ccc(cc3)Cl; OC(=O)COc1ccccc1C(=O)N
    c2c(OCc3ccc(Cl)cc3)cccc2C(O)=O; c1ccc(c(
    c1)C(=O)Nc2c(cccc2OCc3ccc(cc3)Cl)C(=O)O)
    OCC(=O)O    		 2-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-3-[(4-chlorophenyl)methoxy]benzoic acid
    9223
    7HP
    ZINC000011592630    		 14 C5 H4 N4 O InChI=1S/C5H4N4O/c10-5-4-
    3(1-8-9-4)6-2-7-5/h1-2H,(
    H,8,9)(H,6,7,10);
    JFZSDNLQDTYVEE-UHFFFAOYSA-N    		 n1c(O)c2c(nc1)cnn2; Oc1ncnc2cn[nH]c12; c
    1c2c(c(ncn2)O)[nH]n1    		 7-HYDROXY-PYRAZOLO[4,3-D]PYRIMIDINE
    9224
    7HQ
    ZINC000000043480    		 1 C8 H8 N2 O InChI=1S/C8H8N2O/c11-6-10
    -5-9-7-3-1-2-4-8(7)10/h1-
    5,11H,6H2;
    IWCRZZKSGBFRSJ-UHFFFAOYSA-N    		 c1ccc2c(c1)ncn2CO; OCn1cnc2ccccc12 benzimidazol-1-ylmethanol
    9225
    7HR
    CHEMBL4081493    		 1 C29 H37 F N6 O2 S2 InChI=1S/C29H37FN6O2S2/c1
    -5-25-28(34(4)29-32-26(20
    -39-29)22-7-10-24(30)11-8
    -22)36-19-23(9-12-27(36)3
    1-25)21-13-16-35(17-14-21
    )40(37,38)18-6-15-33(2)3/
    h7-12,19-21H,5-6,13-18H2,
    1-4H3;
    UBTDMKAOXXTVRQ-UHFFFAOYSA-N    		 CCc1nc2ccc(cn2c1N(C)c3scc(n3)c4ccc(F)cc4
    )C5CCN(CC5)[S](=O)(=O)CCCN(C)C; CCc1c(n2
    cc(ccc2n1)C3CCN(CC3)S(=O)(=O)CCCN(C)C)N(
    C)c4nc(cs4)c5ccc(cc5)F    		 ~{N}-[6-[1-[3-(dimethylamino)propylsulfonyl]piperidin-4-yl]-2-ethyl-imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-~{N}-methyl-1,3-thiazol-2-amine
    9226
    7HS
    CHEMBL4542342    		 4 C14 H28 N6 O3 InChI=1S/C14H28N6O3/c1-10
    (22)19-12(6-2-3-7-15)13(2
    3)20-11(9-21)5-4-8-18-14(
    16)17/h9,11-12H,2-8,15H2,
    1H3,(H,19,22)(H,20,23)(H4
    ,16,17,18)/t11-,12-/m0/s1;
    VZSVGUHOHBMCOO-RYUDHWBXSA-N    		 [H]/N=C(\N)/NCCC[C@@H](C=O)NC(=O)[C@H](C
    CCCN)NC(=O)C; CC(=O)N[C@@H](CCCCN)C(=O)N
    [C@@H](CCCNC(N)=N)C=O; CC(=O)N[CH](CCCCN
    )C(=O)N[CH](CCCNC(N)=N)C=O; CC(=O)NC(CCC
    CN)C(=O)NC(CCCNC(=N)N)C=O    		 (S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide
    9227
    7HT    		 1 C28 H37 N6 O InChI=1S/C28H36N6O/c1-20-
    12-31-33(15-20)17-24-13-2
    9-21(2)16-32(24)18-27(35)
    34-19-28(3,4)25-14-30-23(
    11-26(25)34)10-22-8-6-5-7
    -9-22/h5-9,11-12,14-15,21
    ,24,29H,10,13,16-19H2,1-4
    H3/p+1/t21-,24-/m1/s1;
    CLHWAAAYYHMVJX-ZJSXRUAMSA-O    		 C[CH]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4
    )cc23)[CH](C[NH2+]1)Cn5cc(C)cn5; C[C@@H]
    1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23
    )[C@H](C[NH2+]1)Cn5cc(C)cn5; Cc1cnn(c1)C
    C2C[NH2+]C(CN2CC(=O)N3CC(c4c3cc(nc4)Cc5c
    cccc5)(C)C)C; Cc1cnn(c1)C[C@H]2C[NH2+][C
    @@H](CN2CC(=O)N3CC(c4c3cc(nc4)Cc5ccccc5)
    (C)C)C    		 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone
    9228
    7HU    		 1 C25 H35 N4 O2 InChI=1S/C25H34N4O2/c1-18
    -14-28(21(13-26-18)16-31-
    4)15-23(30)29-17-25(2,3)2
    4-22(29)11-20(12-27-24)10
    -19-8-6-5-7-9-19/h5-9,11-
    12,18,21,26H,10,13-17H2,1
    -4H3/p+1/t18-,21-/m1/s1;
    HHAFFIKQZNSDIS-WIYYLYMNSA-O    		 CC1CN(C(C[NH2+]1)COC)CC(=O)N2CC(c3c2cc(c
    n3)Cc4ccccc4)(C)C; C[C@@H]1CN([C@H](C[NH
    2+]1)COC)CC(=O)N2CC(c3c2cc(cn3)Cc4ccccc4
    )(C)C; COC[CH]1C[NH2+][CH](C)CN1CC(=O)N2
    CC(C)(C)c3ncc(Cc4ccccc4)cc23; COC[C@H]1C
    [NH2+][C@H](C)CN1CC(=O)N2CC(C)(C)c3ncc(C
    c4ccccc4)cc23    		 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone
    9229
    7HV
    ZINC000098208573    		 1 C9 H11 Cl2 N O3 S InChI=1S/C9H11Cl2NO3S/c10
    -8-2-1-7(5-9(8)11)6-12-3-
    4-16(13,14)15/h1-2,5,12H,
    3-4,6H2,(H,13,14,15);
    MICQJBUMTVEPRD-UHFFFAOYSA-N    		 c1cc(c(cc1CNCCS(=O)(=O)O)Cl)Cl; O[S](=O)
    (=O)CCNCc1ccc(Cl)c(Cl)c1; Clc1ccc(cc1Cl)
    CNCCS(=O)(=O)O    		 2-[(3,4-dichlorobenzyl)amino]ethanesulfonic acid
    9230
    7HW    		 4 C22 H34 O4 InChI=1S/C22H34O4/c1-2-20
    (23)21(24)18-16-14-12-10-
    8-6-4-3-5-7-9-11-13-15-17
    -19-22(25)26/h3-4,7-10,13
    -16,20-21,23-24H,2,5-6,11
    -12,17-19H2,1H3,(H,25,26)
    /b4-3-,9-7?,10-8-,15-13-,
    16-14-/t20-,21-/m1/s1;
    FFXKPSNQCPNORO-KVZKRMIJSA-N    		 CC[CH](O)[CH](O)CC=CCC=CCC=CCC=CCC=CCCC(
    O)=O; CCC(C(O)C[C@H]=CC/C=C\C[C@H]=[C@H]
    C[C@H]=[C@H]C[C@H]=CCCC(=O)O)O; CC[C@@H]
    (O)[C@H](O)C\C=C/C/C=C\C\C=C/C\C=C/C\C=C
    /CCC(O)=O; CCC(C(CC=CCC=CCC=CCC=CCC=CCCC
    (=O)O)O)O; CC[C@H]([C@@H](C/C=C\C/C=C\C/
    C=C\CC=CC/C=C\CCC(=O)O)O)O    		 (4Z,7Z,10Z,13Z,16Z,19R,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid
    9231
    7HX
    CHEMBL186582
    ZINC000008638189    		 3 C6 H5 N3 O InChI=1S/C6H5N3O/c10-6-4-
    1-2-7-5(4)8-3-9-6/h1-3H,(
    H2,7,8,9,10);
    FBMZEITWVNHWJW-UHFFFAOYSA-N    		 c1c[nH]c2c1c(ncn2)O; Oc1c2c(ncn1)ncc2; O
    c1ncnc2[nH]ccc12    		 7H-pyrrolo[2,3-d]pyrimidin-4-ol
    9232
    7HY
    ZINC000584905429    		 27 C31 H38 N4 O4 InChI=1S/C31H38N4O4/c1-4-
    35(5-2)29(37)20-27(34-28(
    36)19-18-23-12-7-6-8-13-2
    3)31(39)33-22(3)30(38)32-
    21-25-16-11-15-24-14-9-10
    -17-26(24)25/h6-17,22,27H
    ,4-5,18-21H2,1-3H3,(H,32,
    38)(H,33,39)(H,34,36)/t22
    -,27-/m0/s1;
    PVYXXOWWWHYLGR-CUNXSJBXSA-N    		 CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](C)C(=O)
    NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3; CCN(C
    C)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@
    @H](C)C(=O)NCc2cccc3ccccc23; CCN(CC)C(=O
    )C[CH](NC(=O)CCc1ccccc1)C(=O)N[CH](C)C(=
    O)NCc2cccc3ccccc23; C(=O)(CCc1ccccc1)NC(
    C(=O)NC(C)C(=O)NCc2c3c(ccc2)cccc3)CC(=O)
    N(CC)CC; CCN(CC)C(=O)CC(C(=O)NC(C)C(=O)N
    Cc1cccc2c1cccc2)NC(=O)CCc3ccccc3    		 N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide
    9233
    7HZ
    ZINC000584905434    		 28 C28 H35 N5 O7 InChI=1S/C28H35N5O7/c1-17
    -13-22(32-39-17)27(37)30-
    21(14-24(34)33-40-28(2,3)
    4)26(36)31-23(16-38-5)25(
    35)29-15-19-11-8-10-18-9-
    6-7-12-20(18)19/h6-13,21,
    23H,14-16H2,1-5H3,(H,29,3
    5)(H,30,37)(H,31,36)(H,33
    ,34)/t21-,23-/m0/s1;
    SDQPNMCIUPBBDV-GMAHTHKFSA-N    		 COC[CH](NC(=O)[CH](CC(=O)NOC(C)(C)C)NC(=
    O)c1cc(C)on1)C(=O)NCc2cccc3ccccc23; COC[
    C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)
    c1cc(C)on1)C(=O)NCc2cccc3ccccc23; c1c(on
    c1C(=O)NC(C(=O)NC(COC)C(=O)NCc2c3c(ccc2)
    cccc3)CC(NOC(C)(C)C)=O)C; Cc1cc(no1)C(=O
    )NC(CC(=O)NOC(C)(C)C)C(=O)NC(COC)C(=O)NC
    c2cccc3c2cccc3; Cc1cc(no1)C(=O)N[C@@H](C
    C(=O)NOC(C)(C)C)C(=O)N[C@@H](COC)C(=O)NC
    c2cccc3c2cccc3    		 N-tert-butoxy-N~2~-(5-methyl-1,2-oxazole-3-carbonyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide
    9234
    7I0
    CHEMBL3581693
    DB12253
    ZINC000114545220    		 4 C26 H20 Cl F N2 O2 InChI=1S/C26H20ClFN2O2/c1
    -2-21(22-10-9-20(28)14-23
    (22)27)26(18-8-11-24-19(1
    3-18)15-29-30-24)17-6-3-1
    6(4-7-17)5-12-25(31)32/h3
    -15H,2H2,1H3,(H,29,30)(H,
    31,32)/b12-5+,26-21+;
    BURHGPHDEVGCEZ-KJGLQBJMSA-N    		 O=C(O)/C=C/c1ccc(cc1)C(/c1cc2c[NH]nc2cc1
    )=C(/CC)c1ccc(F)cc1Cl; CC/C(=C(/c1ccc(cc
    1)/C=C/C(=O)O)\c2ccc3c(c2)c[nH]n3)/c4ccc
    (cc4Cl)F; CC\C(c1ccc(F)cc1Cl)=C(c2ccc(\C
    =C\C(O)=O)cc2)/c3ccc4n[nH]cc4c3; CCC(c1c
    cc(F)cc1Cl)=C(c2ccc(C=CC(O)=O)cc2)c3ccc4
    n[nH]cc4c3; CCC(=C(c1ccc(cc1)C=CC(=O)O)c
    2ccc3c(c2)c[nH]n3)c4ccc(cc4Cl)F    		 (2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid
    9235
    7I1
    CHEMBL2171228
    ZINC000095553430    		 3 C26 H26 N2 O3 InChI=1S/C26H26N2O3/c1-17
    -24-22(30-20-12-14-27-15-
    13-20)10-5-11-23(24)31-25
    (17)26(29)28-16-19-8-4-7-
    18-6-2-3-9-21(18)19/h2-11
    ,20,27H,12-16H2,1H3,(H,28
    ,29);
    JDZKIYVLMLQBQF-UHFFFAOYSA-N    		 Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)NCc4cccc5c
    4cccc5; O=C(NCc2c1ccccc1ccc2)c5oc4cccc(O
    C3CCNCC3)c4c5C; Cc1c(oc2cccc(OC3CCNCC3)c
    12)C(=O)NCc4cccc5ccccc45    		 3-methyl-N-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy-1-benzofuran-2-carboxamide
    9236
    7I2
    DB03065
    ZINC000003871238    		 4 C8 H7 N5 O2 InChI=1S/C8H7N5O2/c9-8(10
    )12-4-5-2-1-3-6(13(14)15)
    7(5)11-12/h1-4H,(H3,9,10);
    GFYAZUABYOOPCN-UHFFFAOYSA-N    		 [O-][N+](=O)c2cccc1c2nn(c1)C(=[N@H])N; c
    1cc2cn(nc2c(c1)[N+](=O)[O-])C(=N)N; NC(=
    N)n1cc2cccc(c2n1)[N+]([O-])=O    		 7-NITROINDAZOLE-2-CARBOXAMIDINE
    9237
    7I3    		 4 C8 H14 O4 InChI=1S/C8H14O4/c1-5(2)3
    -4-6(9)7(10)8(11)12/h5,9-
    10H,3-4H2,1-2H3,(H,11,12)
    /b7-6-;
    MHACUELYCODFFE-SREVYHEPSA-N    		 CC(C)CC\C(O)=C(O)/C(O)=O; CC(C)CCC(=C(C(
    =O)O)O)O; CC(C)CC/C(=C(\C(=O)O)/O)/O; CC
    (C)CCC(O)=C(O)C(O)=O    		 (Z)-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid;
    (Z)-2,3-dihydroxy-6-methyl-hept-2-enoate
    9238
    7I4
    CHEMBL4097139
    ZINC000616573607    		 2 C23 H24 F N3 O3 InChI=1S/C23H24FN3O3/c1-1
    4(2)9-15-3-5-16(6-4-15)22
    -25-21(26-30-22)17-7-8-18
    (20(24)10-17)11-27-12-19(
    13-27)23(28)29/h3-8,10,14
    ,19H,9,11-13H2,1-2H3,(H,2
    8,29);
    YBIFMTGYWXNIRZ-UHFFFAOYSA-N    		 CC(C)Cc1ccc(cc1)c2nc(no2)c3ccc(c(c3)F)CN
    4CC(C4)C(=O)O; CC(C)Cc1ccc(cc1)c2onc(n2)
    c3ccc(CN4CC(C4)C(O)=O)c(F)c3    		 1-[[2-fluoranyl-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
    9239
    7I5    		 4 C29 H24 F3 N O7 S InChI=1S/C29H24F3NO7S/c30
    -29(31,32)16-33(20-8-1-17
    (2-9-20)3-14-25(36)37)41(
    38,39)24-15-23-26(18-4-10
    -21(34)11-5-18)27(28(24)4
    0-23)19-6-12-22(35)13-7-1
    9/h1-14,23-24,28,34-35H,1
    5-16H2,(H,36,37)/b14-3+/t
    23-,24+,28+/m0/s1;
    WTEAVYHKJTUWSK-OARPOOJSSA-N    		 c1cc(ccc1/C=C/C(=O)O)N(CC(F)(F)F)S(=O)(=
    O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4
    )O)c5ccc(cc5)O; O=S(=O)(C1CC2OC1C(=C2c1c
    cc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(/
    C=C/C(=O)O)cc1; OC(=O)/C=C/c1ccc(cc1)N(C
    C(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H
    ]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5; c1cc(ccc
    1C=CC(=O)O)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=
    C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O; OC(=O)C=
    Cc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[CH]2C
    [CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5    		 (2E)-3-(4-{[(1S,2R,4S,5S,6S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonyl](2,2,2-trifluoroethyl)amino}phenyl)prop-2-enoic acid
    9240
    7I6
    CHEMBL3797711
    ZINC000098208574    		 2 C24 H32 N4 O2 S2 InChI=1S/C24H32N4O2S2/c1-
    31-15-13-20(27-24(30)26-1
    6-17-9-11-18(25)12-10-17)
    23(29)28-14-5-7-21(28)19-
    6-3-4-8-22(19)32-2/h3-4,6
    ,8-12,20-21H,5,7,13-16,25
    H2,1-2H3,(H2,26,27,30)/t2
    0-,21+/m0/s1;
    SXQHCTVKKRKZEF-LEWJYISDSA-N    		 CSCC[C@@H](C(=O)N1CCC[C@@H]1c2ccccc2SC)N
    C(=O)NCc3ccc(cc3)N; CSCC[CH](NC(=O)NCc1c
    cc(N)cc1)C(=O)N2CCC[CH]2c3ccccc3SC; O=C(
    N2C(c1c(SC)cccc1)CCC2)C(NC(=O)NCc3ccc(N)
    cc3)CCSC; CSCCC(C(=O)N1CCCC1c2ccccc2SC)N
    C(=O)NCc3ccc(cc3)N; CSCC[C@H](NC(=O)NCc1
    ccc(N)cc1)C(=O)N2CCC[C@@H]2c3ccccc3SC    		 1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea
    9241
    7I7    		 1 C12 H24 N2 O5 S InChI=1S/C12H24N2O5S/c15-
    11-13-2-4-17-6-8-19-9-7-1
    8-5-3-14-12(16)1-10-20/h1
    1,20H,1-10H2,(H,13,15)(H,
    14,16);
    QOVHNXIZZNSLDI-UHFFFAOYSA-N    		 C(CS)C(=O)NCCOCCOCCOCCNC=O; SCCC(=O)NCCO
    CCOCCOCCNC=O    		 N-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethyl]-3-sulfanyl-propanamide
    9242
    7I8    		 2 C7 H18 O18 P4 InChI=1S/C7H18O18P4/c8-3-
    2(1-22-26(10,11)12)5(23-2
    7(13,14)15)7(25-29(19,20)
    21)4(9)6(3)24-28(16,17)18
    /h2-9H,1H2,(H2,10,11,12)(
    H2,13,14,15)(H2,16,17,18)
    (H2,19,20,21)/t2-,3-,4-,5
    +,6+,7+/m0/s1;
    BQHPCPJMCBCUNO-YQHQLQMSSA-N    		 C(C1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)O)OP
    (=O)(O)O)O)OP(=O)(O)O; O[CH]1[CH](CO[P](
    O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O
    )=O)[CH](O)[CH]1O[P](O)(O)=O; O[C@H]1[C@
    H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@
    H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(
    O)=O; C([C@H]1[C@@H]([C@H]([C@@H]([C@H](
    [C@@H]1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)
    O)O)OP(=O)(O)O    		 DL-6-deoxy-6-phosphoryloxymethyl-scyllo-inositol 1,2,4-trisphosphate;
    [(1R,2S,3R,4S,5S,6R)-2,4-bis(oxidanyl)-3,6-diphosphonooxy-5-(phosphonooxymethyl)cyclohexyl] dihydrogen phosphate
    9243
    7I9    		 4 C36 H41 F3 N2 O6 S InChI=1S/C36H41F3N2O6S/c1
    -45-29-17-11-27(12-18-29)
    41(24-36(37,38)39)48(43,4
    4)32-23-31-33(25-7-13-28(
    42)14-8-25)34(35(32)47-31
    )26-9-15-30(16-10-26)46-2
    2-6-5-21-40-19-3-2-4-20-4
    0/h7-18,31-32,35,42H,2-6,
    19-24H2,1H3/t31-,32+,35+/
    m1/s1;
    BHYZLTYPLFWOQZ-RASJINCSSA-N    		 O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O
    CCCCN2CCCCC2)cc1)N(CC(F)(F)F)c1ccc(OC)cc
    1; COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@H
    ]2C[C@@H]3C(=C([C@H]2O3)c4ccc(cc4)OCCCCN
    5CCCCC5)c6ccc(cc6)O; COc1ccc(cc1)N(CC(F)
    (F)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4
    ccc(O)cc4)c5ccc(OCCCCN6CCCCC6)cc5; COc1c
    cc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@H]2C[C@
    H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(OCCCCN
    6CCCCC6)cc5; COc1ccc(cc1)N(CC(F)(F)F)S(=
    O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCCN5CC
    CCC5)c6ccc(cc6)O    		 (1R,2S,4R,5R,6R)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-(4-propoxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]heptane-2-sulfonamide
    9244
    7IA
    CHEMBL1305397
    ZINC000008763122    		 2 C12 H10 N2 O3 S InChI=1S/C12H10N2O3S/c15-
    10-6-9(8-4-2-1-3-5-8)13-1
    2(14-10)18-7-11(16)17/h1-
    6H,7H2,(H,16,17)(H,13,14,
    15);
    NVFIGQYDZXKAEK-UHFFFAOYSA-N    		 c1ccc(cc1)C2=CC(=O)NC(=N2)SCC(=O)O; OC(=
    O)CSC1=NC(=CC(=O)N1)c2ccccc2; C(SC=1NC(=
    O)C=C(N=1)c2ccccc2)C(=O)O    		 [(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid
    9245
    7IB    		 2 C14 H14 N2 O4 InChI=1S/C14H14N2O4/c15-1
    0-6-4-8(2-1-3-12(17)18)9-
    5-7-11(14(19)20)16-13(9)1
    0/h4-7H,1-3,15H2,(H,17,18
    )(H,19,20);
    AHGXWTCIRIDJEN-UHFFFAOYSA-N    		 Nc1ccc(CCCC(O)=O)c2ccc(nc12)C(O)=O; c1cc
    (c2c(c1CCCC(=O)O)ccc(n2)C(=O)O)N    		 8-azanyl-5-(4-oxidanyl-4-oxidanylidene-butyl)quinoline-2-carboxylic acid
    9246
    7IC
    ZINC000205893846    		 2 C21 H18 N2 O2 S InChI=1S/C21H18N2O2S/c1-1
    4-9-10-16-18(12-14)22-21(
    15-6-3-2-4-7-15)20(16)17(
    13-23(24)25)19-8-5-11-26-
    19/h2-12,17,22H,13H2,1H3/
    t17-/m0/s1;
    RJSPNRDBWHHFMH-KRWDZBQOSA-N    		 Cc1ccc2c(c1)[nH]c(c2C(C[N+](=O)[O-])c3cc
    cs3)c4ccccc4; Cc1ccc2c(c1)[nH]c(c2[C@@H]
    (C[N+](=O)[O-])c3cccs3)c4ccccc4; Cc1ccc2
    c([nH]c(c3ccccc3)c2[CH](C[N+]([O-])=O)c4
    sccc4)c1; Cc1ccc2c([nH]c(c3ccccc3)c2[C@@
    H](C[N+]([O-])=O)c4sccc4)c1    		 6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1H-indole
    9247
    7ID
    ZINC000050026817    		 7 C10 H19 N5 O5 InChI=1S/C10H19N5O5/c11-5
    (8(17)18)4-7(16)15-6(9(19
    )20)2-1-3-14-10(12)13/h5-
    6H,1-4,11H2,(H,15,16)(H,1
    7,18)(H,19,20)(H4,12,13,1
    4)/t5-,6-/m0/s1;
    QCGCETFHYOEVAI-WDSKDSINSA-N    		 N[CH](CC(=O)N[CH](CCCNC(N)=N)C(O)=O)C(O)
    =O; [H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)
    C[C@@H](C(=O)O)N; N[C@@H](CC(=O)N[C@@H](
    CCCNC(N)=N)C(O)=O)C(O)=O; C(CC(C(=O)O)NC
    (=O)CC(C(=O)O)N)CNC(=N)N; O=C(NC(CCCNC(=
    N)N)C(=O)O)CC(N)C(=O)O    		 (2~{S})-4-[[(2~{S})-5-[[azanyl($l^{4}-azanylidene)methyl]amino]-1-$l^{1}-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-2-$l^{2}-azanyl-4-oxidanylidene-butanoic acid
    9248
    7IE
    CHEMBL5206787
    ZINC000086012803    		 10 C12 H11 Cl F2 N2 O2 InChI=1S/C12H11ClF2N2O2/c
    13-10-2-1-8(4-16-10)5-17(
    6-11(14)15)9-3-12(18)19-7
    -9/h1-4,11H,5-7H2;
    QOIYTRGFOFZNKF-UHFFFAOYSA-N    		 FC(F)CN(Cc1ccc(Cl)nc1)C2=CC(=O)OC2; c1cc
    (ncc1CN(CC(F)F)C2=CC(=O)OC2)Cl    		 Flupyradifurone;
    3-[2,2-bis(fluoranyl)ethyl-[(6-chloranylpyridin-3-yl)methyl]amino]-2~{H}-furan-5-one
    9249
    7IF    		 2 C20 H23 F3 N6 O3 InChI=1S/C20H23F3N6O3/c1-
    32-8-6-25-15-9-16(26-11-1
    3(15)10-24)28-19(31)29-7-
    2-3-12-4-5-14(27-18(12)29
    )17(30)20(21,22)23/h4-5,9
    ,11H,2-3,6-8,10,24H2,1H3,
    (H2,25,26,28,31);
    OEKVHZLDKRFXOH-UHFFFAOYSA-N    		 COCCNc1cc(ncc1CN)NC(=O)N2CCCc3c2nc(cc3)C
    (=O)C(F)(F)F; COCCNc1cc(NC(=O)N2CCCc3ccc
    (nc23)C(=O)C(F)(F)F)ncc1CN    		 N-[5-(aminomethyl)-4-(2-methoxyethylamino)pyridin-2-yl]-7-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
    9250
    7IG
    CHEMBL230153
    DB07244
    ZINC000014966588    		 2 C19 H19 F2 N5 InChI=1S/C19H19F2N5/c1-2-
    16-17(18(22)26-19(23)25-1
    6)12-3-5-15(6-4-12)24-10-
    11-7-13(20)9-14(21)8-11/h
    3-9,24H,2,10H2,1H3,(H4,22
    ,23,25,26);
    SRRWXMSVQYQCRX-UHFFFAOYSA-N    		 CCc1nc(N)nc(N)c1c2ccc(NCc3cc(F)cc(F)c3)c
    c2; CCc1c(c(nc(n1)N)N)c2ccc(cc2)NCc3cc(c
    c(c3)F)F; Fc1cc(cc(F)c1)CNc3ccc(c2c(nc(n
    c2CC)N)N)cc3    		 5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE
    9251
    7IH
    CHEMBL5183804    		 1 C18 H21 N5 O2 InChI=1S/C18H21N5O2/c1-10
    (2)15-9-20-18(25)14-8-13(
    22-23(14)15)12-5-6-19-16(
    7-12)21-17(24)11-3-4-11/h
    5-8,10-11,15H,3-4,9H2,1-2
    H3,(H,20,25)(H,19,21,24)/
    t15-/m0/s1;
    WBVXVMNKRUXMBF-HNNXBMFYSA-N    		 CC(C)C1CNC(=O)c2cc(nn12)c1ccnc(NC(=O)C2C
    C2)c1; CC(C)[CH]1CNC(=O)c2cc(nn12)c3ccnc
    (NC(=O)C4CC4)c3; CC(C)[C@@H]1CNC(=O)c2cc
    (nn12)c3ccnc(NC(=O)C4CC4)c3; CC(C)[C@@H]
    1CNC(=O)c2n1nc(c2)c3ccnc(c3)NC(=O)C4CC4;
    CC(C)C1CNC(=O)c2n1nc(c2)c3ccnc(c3)NC(=O
    )C4CC4    		 N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide
    9252
    7II    		 18 C10 H10 F3 N3 O S InChI=1S/C10H10F3N3OS/c1-
    7(18(2,17)16-6-14)8-3-4-9
    (15-5-8)10(11,12)13/h3-5,
    7H,1-2H3/t7-,18+/m0/s1;
    ZVQOOHYFBIDMTQ-ULCDLSAGSA-N    		 CC(c1ccc(nc1)C(F)(F)F)[S@](=NC#N)(=O)C;
    C[CH](c1ccc(nc1)C(F)(F)F)[S](C)(=O)=NC#N
    ; C[C@@H](c1ccc(nc1)C(F)(F)F)[S@@](C)(=O
    )=NC#N; CC(c1ccc(nc1)C(F)(F)F)S(=NC#N)(=
    O)C    		 Sulfoxaflor;
    [methyl-oxidanylidene-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-$l^{6}-sulfanylidene]cyanamide
    9253
    7IJ
    CHEMBL4527696    		 2 C21 H19 N O5 InChI=1S/C21H19NO5/c23-12
    -4-5-13-17(10-12)27-21(25
    )19-18-14(11-22-8-2-1-3-9
    -22)15(24)6-7-16(18)26-20
    (13)19/h4-7,10,23-24H,1-3
    ,8-9,11H2;
    SORWCEYAEWEEFV-UHFFFAOYSA-N    		 Oc1ccc2c(OC(=O)c3c2oc4ccc(O)c(CN5CCCCC5)
    c34)c1; c1cc-2c(cc1O)OC(=O)c3c2oc4c3c(c(
    cc4)O)CN5CCCCC5    		 3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one
    9254
    7IK
    CHEMBL5193287    		 2 C14 H22 N4 O2 InChI=1S/C14H22N4O2/c1-9(
    2)12-7-15-14(19)11-6-13(1
    6-18(11)12)17-4-5-20-8-10
    (17)3/h6,9-10,12H,4-5,7-8
    H2,1-3H3,(H,15,19)/t10-,1
    2+/m1/s1;
    CYPSSQPWVAKPSS-PWSUYJOCSA-N    		 CC(C)[CH]1CNC(=O)c2cc(nn12)N3CCOC[CH]3C;
    C[C@@H]1COCCN1c2cc3n(n2)[C@@H](CNC3=O)C
    (C)C; CC(C)[C@@H]1CNC(=O)c2cc(nn12)N3CCO
    C[C@H]3C; CC(C)C1CNC(=O)c2cc(nn21)N1CCOC
    C1C; CC1COCCN1c2cc3n(n2)C(CNC3=O)C(C)C    		 (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one
    9255
    7IL
    CHEMBL3605601    		 2 C25 H31 N5 O2 InChI=1S/C25H31N5O2/c1-24
    (2,3)18-9-11-19(12-10-18)
    30(23(32)20-15-27-16-28-2
    0)21(17-8-7-13-26-14-17)2
    2(31)29-25(4,5)6/h7-16,21
    H,1-6H3,(H,27,28)(H,29,31
    )/t21-/m1/s1;
    AJXIAISTEXNTHM-OAQYLSRUSA-N    		 CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)
    NC(C)(C)C)C(=O)c3cnc[nH]3; CC(C)(C)NC(=O
    )[C@H](N(c1ccc(cc1)C(C)(C)C)C(=O)c2[nH]c
    nc2)c3cccnc3; CC(C)(C)NC(=O)[CH](N(c1ccc
    (cc1)C(C)(C)C)C(=O)c2[nH]cnc2)c3cccnc3;
    CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C
    )(C)C)C(=O)c3cnc[nH]3    		 N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide;
    N-[(1R)-2-(Tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide
    9256
    7IM
    ZINC000263620231    		 9 C29 H46 N4 O10 InChI=1S/C29H46N4O10/c1-1
    5(2)13-20(22(37)11-12-34)
    30-27(40)23(17(4)35)33-28
    (41)24(18(5)36)32-26(39)1
    6(3)25(38)31-21(29(42)43)
    14-19-9-7-6-8-10-19/h6-10
    ,15-18,20-24,34-37H,11-14
    H2,1-5H3,(H,30,40)(H,31,3
    8)(H,32,39)(H,33,41)(H,42
    ,43)/t16-,17+,18-,20+,21+
    ,22+,23+,24+/m1/s1;
    AENNWPPXJYCTJY-JYDWQXCDSA-N    		 CC(C)CC(C(CCO)O)NC(=O)C(C(C)O)NC(=O)C(C(
    C)O)NC(=O)C(C)C(=O)NC(Cc1ccccc1)C(=O)O;
    C[C@H]([C@@H](C(=O)N[C@@H]([C@H](C)O)C(=
    O)N[C@@H](CC(C)C)[C@H](CCO)O)NC(=O)[C@H]
    (C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)O; CC(C
    )C[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](
    C)C(=O)N[CH](Cc1ccccc1)C(O)=O)[CH](C)O)[
    CH](C)O)[CH](O)CCO; O=C(NC(CC(C)C)C(O)CC
    O)C(NC(=O)C(NC(=O)C(C(=O)NC(C(=O)O)Cc1cc
    ccc1)C)C(O)C)C(O)C; CC(C)C[C@H](NC(=O)[C
    @@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(=O)N[C
    @@H](Cc1ccccc1)C(O)=O)[C@@H](C)O)[C@H](C
    )O)[C@@H](O)CCO    		 N-[(2S)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-methyl-3-oxopropanoyl]-L-threonyl-N-[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]-L-allothreoninamide;
    Macyranone-A
    9257
    7IN
    CHEMBL252937
    ZINC000003925363    		 1 C21 H27 N5 O6 S InChI=1S/C21H27N5O6S/c22-
    19(23)16-8-6-14(7-9-16)10
    -24-20(29)17(11-27)25-21(
    30)18(12-28)26-33(31,32)1
    3-15-4-2-1-3-5-15/h1-9,17
    -18,26-28H,10-13H2,(H3,22
    ,23)(H,24,29)(H,25,30)/t1
    7-,18+/m0/s1;
    ZNOKJHWJKULOGM-ZWKOTPCHSA-N    		 c1ccc(cc1)CS(=O)(=O)NC(CO)C(=O)NC(CO)C(=
    O)NCc2ccc(cc2)C(=N)N; O=S(=O)(NC(C(=O)NC
    (C(=O)NCc1ccc(cc1)C(=[N@H])N)CO)CO)Cc2cc
    ccc2; NC(=N)c1ccc(CNC(=O)[CH](CO)NC(=O)[
    CH](CO)N[S](=O)(=O)Cc2ccccc2)cc1; c1ccc(
    cc1)CS(=O)(=O)N[C@H](CO)C(=O)N[C@@H](CO)
    C(=O)NCc2ccc(cc2)C(=N)N; NC(=N)c1ccc(CNC
    (=O)[C@H](CO)NC(=O)[C@@H](CO)N[S](=O)(=O
    )Cc2ccccc2)cc1    		 N-(BENZYLSULFONYL)SERYL-N~1~-{4-[(Z)-AMINO(IMINO)METHYL]BENZYL}SERINAMIDE
    9258
    7IO    		 1 C26 H22 N4 O InChI=1S/C26H22N4O/c1-2-4
    -24-22(3-1)21(9-10-28-24)
    23-17-31-25-15-19(16-29-2
    6(23)25)18-5-7-20(8-6-18)
    30-13-11-27-12-14-30/h1-1
    0,15-17,27H,11-14H2;
    FFLJVBPCONQSQW-UHFFFAOYSA-N    		 c1ccc2c(c1)c(ccn2)c3coc4c3ncc(c4)c5ccc(c
    c5)N6CCNCC6; C1CN(CCN1)c2ccc(cc2)c3cnc4c
    (occ4c5ccnc6ccccc56)c3    		 6-(4-piperazin-1-ylphenyl)-3-quinolin-4-yl-furo[3,2-b]pyridine
    9259
    7IP
    CHEMBL221170
    DB07245
    ZINC000011525587    		 1 C20 H20 N2 O InChI=1S/C20H20N2O/c1-23-
    19-9-3-7-17(14-19)16-6-2-
    5-15(13-16)11-12-18-8-4-1
    0-20(21)22-18/h2-10,13-14
    H,11-12H2,1H3,(H2,21,22);
    AEVBKBAFFJKFJZ-UHFFFAOYSA-N    		 COc1cccc(c1)c2cccc(c2)CCc3cccc(n3)N; COc
    1cccc(c1)c2cccc(CCc3cccc(N)n3)c2; O(c1cc
    cc(c1)c2cccc(c2)CCc3nc(N)ccc3)C    		 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE
    9260
    7IQ
    CHEMBL5207217    		 2 C14 H20 N4 O2 InChI=1S/C14H20N4O2/c1-9-
    8-20-6-5-17(9)13-7-12-14(
    19)15-10-3-2-4-11(10)18(1
    2)16-13/h7,9-11H,2-6,8H2,
    1H3,(H,15,19)/t9-,10+,11-
    /m1/s1;
    LQBRZKIUSVUXJP-OUAUKWLOSA-N    		 C[C@@H]1COCCN1c2cc3n(n2)[C@@H]4CCC[C@@H]
    4NC3=O; CC1COCCN1c2cc3n(n2)C4CCCC4NC3=O;
    C[CH]1COCCN1c2cc3n(n2)[CH]4CCC[CH]4NC3=
    O; O=C1NC2CCCC2n2nc(cc21)N1CCOCC1C    		 (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one
    9261
    7IR    		 1 C36 H39 N7 O6 InChI=1S/C36H39N7O6/c1-22
    -12-24(13-26-21-39-42-31(
    22)26)15-29-34(45)43(2)5-
    7-48-9-11-49-10-8-47-6-3-
    4-23-14-28-32(38-19-23)41
    -35(46)36(28)17-25-16-27(
    33(44)40-29)20-37-30(25)1
    8-36/h3-4,12-14,16,19-21,
    29H,5-11,15,17-18H2,1-2H3
    ,(H,39,42)(H,40,44)(H,38,
    41,46)/b4-3+/t29-,36+/m1/
    s1;
    WFNICSMUXDNGSD-UIPUDODGSA-N    		 Cc1cc(cc2c1[nH]nc2)CC3C(=O)N(CCOCCOCCOCC
    =Cc4cc5c(nc4)NC(=O)C56Cc7cc(cnc7C6)C(=O)
    N3)C; CN1CCOCCOCCOC/C=C/c2cnc3NC(=O)[C@]
    4(Cc5cc(cnc5C4)C(=O)N[C@H](Cc6cc(C)c7[nH
    ]ncc7c6)C1=O)c3c2; CN1CCOCCOCCOCC=Cc2cnc
    3NC(=O)[C]4(Cc5cc(cnc5C4)C(=O)N[CH](Cc6c
    c(C)c7[nH]ncc7c6)C1=O)c3c2; Cc1cc(cc2c1[
    nH]nc2)C[C@@H]3C(=O)N(CCOCCOCCOC/C=C/c4c
    c5c(nc4)NC(=O)[C@]56Cc7cc(cnc7C6)C(=O)N3
    )C    		 (1S,10R,23E)-12-methyl-10-[(7-methyl-1H-indazol-5-yl)methyl]-15,18,21-trioxa-5,9,12,27,29-pentazapentacyclo[23.5.2.11,4.13,7.028,31]tetratriaconta-3(33),4,6,23,25(32),26,28(31)-heptaene-8,11,30-trione
    9262
    7IS    		 2 C18 H12 Cl F3 N4 O InChI=1S/C18H12ClF3N4O/c1
    9-15-8-9-16(26-25-15)23-1
    3-4-6-14(7-5-13)24-17(27)
    11-2-1-3-12(10-11)18(20,2
    1)22/h1-10H,(H,23,26)(H,2
    4,27);
    JJDWUVWXLMWVFS-UHFFFAOYSA-N    		 c1cc(cc(c1)C(F)(F)F)C(=O)Nc2ccc(cc2)Nc3c
    cc(nn3)Cl; FC(F)(F)c1cccc(c1)C(=O)Nc2ccc
    (Nc3ccc(Cl)nn3)cc2    		 N-[4-[(6-chloranylpyridazin-3-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
    9263
    7IT
    CHEMBL5028810    		 12 C25 H32 Cl F N6 O4 InChI=1S/C25H32ClFN6O4/c1
    -30-10-13-2-5-17-18(8-13)
    16(6-4-15(35)12-34)19(11-
    31-25(28)29)22(17)33-24(3
    7)23(36)32-14-3-7-20(26)2
    1(27)9-14/h2-3,5,7-9,15-1
    6,19,22,30,34-35H,4,6,10-
    12H2,1H3,(H,32,36)(H,33,3
    7)(H4,28,29,31)/t15-,16+,
    19-,22-/m0/s1;
    FZJJRAXEHQBZEC-BXYJTDFISA-N    		 [H]/N=C(/N)\NC[C@H]1[C@@H](c2cc(ccc2[C@@
    H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC)CC[C@
    @H](CO)O; CNCc1ccc2c(c1)C(C(C2NC(=O)C(=O
    )Nc3ccc(c(c3)F)Cl)CNC(=N)N)CCC(CO)O; CNC
    c1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)
    [C@@H](CNC(N)=N)[C@H](CC[C@H](O)CO)c2c1;
    CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)
    c3)[CH](CNC(N)=N)[CH](CC[CH](O)CO)c2c1;
    Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2C(CC
    C(O)CO)C1CNC(=N)N)CNC    		 N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
    9264
    7IU    		 1 C34 H33 N5 O6 InChI=1S/C34H33N5O6/c1-39
    -8-10-44-12-11-43-9-4-5-2
    1-13-26-30(36-18-21)38-33
    (42)34(26)16-22-14-23(19-
    35-28(22)17-34)31(40)37-2
    7(32(39)41)15-24-20-45-29
    -7-3-2-6-25(24)29/h2-7,13
    -14,18-20,27H,8-12,15-17H
    2,1H3,(H,37,40)(H,36,38,4
    2)/b5-4+/t27-,34+/m1/s1;
    RETFPWRXLRKPLP-INILNPPNSA-N    		 CN1CCOCCOCC=Cc2cc3c(nc2)NC(=O)C34Cc5cc(c
    nc5C4)C(=O)NC(C1=O)Cc6coc7c6cccc7; CN1CC
    OCCOCC=Cc2cnc3NC(=O)[C]4(Cc5cc(cnc5C4)C(
    =O)N[CH](Cc6coc7ccccc67)C1=O)c3c2; CN1CC
    OCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5cc(cnc5C4
    )C(=O)N[C@H](Cc6coc7ccccc67)C1=O)c3c2; C
    N1CCOCCOC/C=C/c2cc3c(nc2)NC(=O)[C@]34Cc5
    cc(cnc5C4)C(=O)N[C@@H](C1=O)Cc6coc7c6ccc
    c7    		 (1S,20E)-10-(benzofuran-3-ylmethyl)-12-methyl-15,18-dioxa-5,9,12,24,26-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3(30),4,6,20,22(29),23,25(28)-heptaene-8,11,27-trione
    9265
    7IV    		 1 C15 H14 Cl N O2 InChI=1S/C15H14ClNO2/c16-
    13-6-8-14(9-7-13)17-15(18
    )11-19-10-12-4-2-1-3-5-12
    /h1-9H,10-11H2,(H,17,18);
    CELZHXIAORJPBI-UHFFFAOYSA-N    		 c1ccc(cc1)COCC(=O)Nc2ccc(cc2)Cl; Clc1ccc
    (NC(=O)COCc2ccccc2)cc1    		 ~{N}-(4-chlorophenyl)-2-phenylmethoxy-ethanamide
    9266
    7IW
    CHEMBL5028863    		 8 C25 H32 Cl F N6 O4 InChI=1S/C25H32ClFN6O4/c1
    -30-10-13-2-5-17-18(8-13)
    16(6-4-15(35)12-34)19(11-
    31-25(28)29)22(17)33-24(3
    7)23(36)32-14-3-7-20(26)2
    1(27)9-14/h2-3,5,7-9,15-1
    6,19,22,30,34-35H,4,6,10-
    12H2,1H3,(H,32,36)(H,33,3
    7)(H4,28,29,31)/t15-,16-,
    19+,22+/m1/s1;
    FZJJRAXEHQBZEC-GDVTWYKTSA-N    		 [H]/N=C(/N)\NC[C@H]1[C@@H](c2cc(ccc2[C@@
    H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC)CC[C@
    H](CO)O; CNCc1ccc2c(c1)C(C(C2NC(=O)C(=O)
    Nc3ccc(c(c3)F)Cl)CNC(=N)N)CCC(CO)O; CNCc
    1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C
    H](CNC(N)=N)[CH](CC[CH](O)CO)c2c1; Clc1c
    cc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2C(CCC(O)C
    O)C1CNC(=N)N)CNC; CNCc1ccc2[C@H](NC(=O)C
    (=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)[C@
    H](CC[C@@H](O)CO)c2c1    		 N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3R)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
    9267
    7IX
    CHEMBL5314517    		 4 C27 H29 F3 N6 O3 S InChI=1S/C27H29F3N6O3S/c1
    -36(24-19-10-18(12-27(28,
    29)30)40-26(19)33-14-32-2
    4)21-8-17(9-22(21)37)31-1
    3-15-4-6-16(7-5-15)20-11-
    23(38-2)25(39-3)35-34-20/
    h4-7,10-11,14,17,21-22,31
    ,37H,8-9,12-13H2,1-3H3/t1
    7-,21+,22-/m1/s1;
    FFHYBSANKGPTCW-VOQZNFBZSA-N    		 CN(c1c2cc(sc2ncn1)CC(F)(F)F)C3CC(CC3O)NC
    c4ccc(cc4)c5cc(c(nn5)OC)OC; COc1cc(nnc1O
    C)c2ccc(CN[C@H]3C[C@@H](O)[C@H](C3)N(C)c
    4ncnc5sc(CC(F)(F)F)cc45)cc2; COc1cc(nnc1
    OC)c2ccc(CN[CH]3C[CH](O)[CH](C3)N(C)c4nc
    nc5sc(CC(F)(F)F)cc45)cc2; CN(c1c2cc(sc2n
    cn1)CC(F)(F)F)[C@H]3C[C@H](C[C@H]3O)NCc4
    ccc(cc4)c5cc(c(nn5)OC)OC    		 (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
    9268
    7IY
    ZINC000008732400    		 2 C9 H11 Cl N2 O2 InChI=1S/C9H11ClN2O2/c1-1
    4-5-9(13)12-6-2-3-7(10)8(
    11)4-6/h2-4H,5,11H2,1H3,(
    H,12,13);
    NBKYWFKVWBQTFN-UHFFFAOYSA-N    		 COCC(=O)Nc1ccc(Cl)c(N)c1; COCC(=O)Nc1ccc
    (c(c1)N)Cl    		 ~{N}-(3-azanyl-4-chloranyl-phenyl)-2-methoxy-ethanamide
    9269
    7IZ
    CHEMBL5084171    		 1 C27 H28 Cl F N6 O InChI=1S/C27H28ClFN6O/c1-
    34-12-4-7-18(34)16-36-27-
    32-25-20(26(33-27)35-13-1
    0-30-11-14-35)15-31-24(23
    (25)29)19-8-2-5-17-6-3-9-
    21(28)22(17)19/h2-3,5-6,8
    -9,15,18,30H,4,7,10-14,16
    H2,1H3/t18-/m0/s1;
    WKMGAJNNGSJEEA-SFHVURJKSA-N    		 CN1CCCC1COc2nc3c(cnc(c3F)c4cccc5c4c(ccc5
    )Cl)c(n2)N6CCNCC6; CN1CCC[C@H]1COc2nc(N3
    CCNCC3)c4cnc(c(F)c4n2)c5cccc6cccc(Cl)c56
    ; CN1CCC[CH]1COc2nc(N3CCNCC3)c4cnc(c(F)c
    4n2)c5cccc6cccc(Cl)c56; CN1CCC[C@H]1COc2
    nc3c(cnc(c3F)c4cccc5c4c(ccc5)Cl)c(n2)N6C
    CNCC6; CN1CCCC1COc1nc2c(F)c(ncc2c(n1)N1C
    CNCC1)c1cccc2cccc(Cl)c21    		 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
    9270
    7J0
    CHEMBL4779742
    ZINC000584905461    		 28 C33 H40 N4 O5 InChI=1S/C33H40N4O5/c1-42
    -23-29(32(40)34-22-26-15-
    10-14-25-13-6-7-16-27(25)
    26)36-33(41)28(21-31(39)3
    7-19-8-3-9-20-37)35-30(38
    )18-17-24-11-4-2-5-12-24/
    h2,4-7,10-16,28-29H,3,8-9
    ,17-23H2,1H3,(H,34,40)(H,
    35,38)(H,36,41)/t28-,29-/
    m0/s1;
    WFBJQCJVXAHYAP-VMPREFPWSA-N    		 COC[C@H](NC(=O)[C@H](CC(=O)N1CCCCC1)NC(=
    O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34; COC[
    CH](NC(=O)[CH](CC(=O)N1CCCCC1)NC(=O)CCc2
    ccccc2)C(=O)NCc3cccc4ccccc34; COCC(C(=O)
    NCc1cccc2c1cccc2)NC(=O)C(CC(=O)N3CCCCC3)
    NC(=O)CCc4ccccc4; COC[C@@H](C(=O)NCc1ccc
    c2c1cccc2)NC(=O)[C@H](CC(=O)N3CCCCC3)NC(
    =O)CCc4ccccc4; C(=O)(CCc1ccccc1)NC(CC(=O
    )N2CCCCC2)C(=O)NC(COC)C(=O)NCc3c4c(ccc3)
    cccc4    		 (2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-piperidin-1-yl-butanamide
    9271
    7J1
    ZINC000584905406    		 28 C32 H34 N4 O5 InChI=1S/C32H34N4O5/c1-41
    -22-28(31(39)33-21-25-14-
    9-13-24-12-5-6-15-26(24)2
    5)35-32(40)27(20-30(38)36
    -18-7-8-19-36)34-29(37)17
    -16-23-10-3-2-4-11-23/h2-
    15,18-19,27-28H,16-17,20-
    22H2,1H3,(H,33,39)(H,34,3
    7)(H,35,40)/t27-,28-/m0/s
    1;
    MQUOXGJRURBMAU-NSOVKSMOSA-N    		 COC[C@@H](C(=O)NCc1cccc2c1cccc2)NC(=O)[C
    @H](CC(=O)n3cccc3)NC(=O)CCc4ccccc4; COC[
    C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)CCc
    2ccccc2)C(=O)NCc3cccc4ccccc34; COCC(C(=O
    )NCc1cccc2c1cccc2)NC(=O)C(CC(=O)n3cccc3)
    NC(=O)CCc4ccccc4; C(CCc1ccccc1)(=O)NC(C(
    =O)NC(C(NCc2c3c(ccc2)cccc3)=O)COC)CC(n4c
    ccc4)=O; COC[CH](NC(=O)[CH](CC(=O)n1cccc
    1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34    		 (2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)
    9272
    7J2
    CHEMBL4169151    		 4 C23 H25 F N6 O2 InChI=1S/C23H25FN6O2/c1-1
    3(2)19-12-32-23(31)30(19)
    20-7-8-25-22(29-20)28-15(
    4)21-26-10-17(11-27-21)16
    -5-6-18(24)14(3)9-16/h5-1
    1,13,15,19H,12H2,1-4H3,(H
    ,25,28,29)/t15-,19+/m0/s1;
    JDCYIMQAIKEACU-HNAYVOBHSA-N    		 Cc1cc(ccc1F)c2cnc(nc2)[C@H](C)Nc3nccc(n3
    )N4[C@H](COC4=O)C(C)C; c1(ccc(F)c(C)c1)c
    2cnc(nc2)C(C)Nc4nccc(N3C(OCC3C(C)C)=O)n4
    ; CC(C)[CH]1COC(=O)N1c2ccnc(N[CH](C)c3nc
    c(cn3)c4ccc(F)c(C)c4)n2; CC(C)[C@H]1COC(
    =O)N1c2ccnc(N[C@@H](C)c3ncc(cn3)c4ccc(F)
    c(C)c4)n2; Cc1cc(ccc1F)c2cnc(nc2)C(C)Nc3
    nccc(n3)N4C(COC4=O)C(C)C    		 (4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
    9273
    7J3
    ZINC000118401473    		 0 C9 H16 N2 O3 InChI=1S/C9H16N2O3/c10-7(
    9(13)14)6-8(12)11-4-2-1-3
    -5-11/h7H,1-6,10H2,(H,13,
    14)/t7-/m0/s1;
    DFQJEDOASBZINA-ZETCQYMHSA-N    		 C(CC(=O)N1CCCCC1)(N)C(=O)O; C1CCN(CC1)C(
    =O)CC(C(=O)O)N; N[C@@H](CC(=O)N1CCCCC1)C
    (O)=O; N[CH](CC(=O)N1CCCCC1)C(O)=O; C1CC
    N(CC1)C(=O)C[C@@H](C(=O)O)N    		 (2S)-2-amino-4-oxo-4-(piperidin-1-yl)butanoic acid
    9274
    7J4
    ZINC000584905404    		 0 C8 H16 N2 O4 InChI=1S/C8H16N2O4/c1-8(2
    ,3)14-10-6(11)4-5(9)7(12)
    13/h5H,4,9H2,1-3H3,(H,10,
    11)(H,12,13)/t5-/m0/s1;
    MNWLLGIIPOONPX-YFKPBYRVSA-N    		 CC(C)(C)ONC(=O)C[C@H](N)C(O)=O; CC(C)(C)
    ONC(=O)C[CH](N)C(O)=O; O=C(C(CC(NOC(C)(C
    )C)=O)N)O; CC(C)(C)ONC(=O)C[C@@H](C(=O)O
    )N; CC(C)(C)ONC(=O)CC(C(=O)O)N    		 N-tert-butoxy-L-asparagine
    9275
    7J5
    ZINC000098208575    		 1 C24 H31 N5 O4 InChI=1S/C24H31N5O4/c1-3-
    33-27-17-19-4-6-21(7-5-19
    )32-15-10-18(2)9-12-28-13
    -14-29(24(28)31)20-8-11-2
    6-22(16-20)23(25)30/h4-8,
    11,16-18H,3,9-10,12-15H2,
    1-2H3,(H2,25,30)/b27-17+/
    t18-/m0/s1;
    HTAIKSXDOLYLJK-CICSQNLLSA-N    		 CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3cc
    nc(c3)C(=O)N; O=C(N)c3nccc(N2C(=O)N(CCC(
    CCOc1ccc(\C=N\OCC)cc1)C)CC2)c3; CCO/N=C/
    c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3
    )C(N)=O)cc1; CCO/N=C/c1ccc(cc1)OCC[C@@H]
    (C)CCN2CCN(C2=O)c3ccnc(c3)C(=O)N; CCON=C
    c1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(c3)C
    (N)=O)cc1    		 4-[3-[(3s)-5-[4-[(e)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]-2-oxidanylidene-imidazolidin-1-yl]pyridine-2-carboxamide
    9276
    7J6    		 1 C28 H38 N5 O3 InChI=1S/C28H37N5O3/c1-20
    -17-32(24(16-29-20)27(35)
    31-9-11-36-12-10-31)18-25
    (34)33-19-28(2,3)26-23(33
    )14-22(15-30-26)13-21-7-5
    -4-6-8-21/h4-8,14-15,20,2
    4,29H,9-13,16-19H2,1-3H3/
    p+1/t20-,24-/m1/s1;
    OVTBGVLYQSDVGG-HYBUGGRVSA-O    		 CC1CN(C(C[NH2+]1)C(=O)N2CCOCC2)CC(=O)N3C
    C(c4c3cc(cn4)Cc5ccccc5)(C)C; C[C@@H]1CN(
    [C@H](C[NH2+]1)C(=O)N2CCOCC2)CC(=O)N3CC(
    c4c3cc(cn4)Cc5ccccc5)(C)C; C[CH]1CN(CC(=
    O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[CH](C[
    NH2+]1)C(=O)N5CCOCC5; C[C@@H]1CN(CC(=O)N
    2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@H](C[NH
    2+]1)C(=O)N5CCOCC5    		 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-morpholin-4-ylcarbonyl-piperazin-4-ium-1-yl]ethanone
    9277
    7J8    		 8 C40 H46 N4 O16 InChI=1S/C40H46N4O16/c1-1
    8-23(10-37(53)54)20(3-7-3
    4(47)48)28(42-18)15-31-26
    (13-40(59)60)22(5-9-36(51
    )52)30(44-31)16-32-25(12-
    39(57)58)21(4-8-35(49)50)
    29(43-32)14-27-24(11-38(5
    5)56)19(17-41-27)2-6-33(4
    5)46/h17,41-44H,2-16H2,1H
    3,(H,45,46)(H,47,48)(H,49
    ,50)(H,51,52)(H,53,54)(H,
    55,56)(H,57,58)(H,59,60);
    VHZWMEJYGVBAFI-UHFFFAOYSA-N    		 Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC
    (O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(C
    CC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O;
    Cc1c(c(c([nH]1)Cc2c(c(c([nH]2)Cc3c(c(c([
    nH]3)Cc4c(c(c[nH]4)CCC(=O)O)CC(=O)O)CCC(
    =O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)C
    C(=O)O    		 3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid
    9278
    7J9
    ZINC000584905424    		 2 C30 H29 Br O8 S InChI=1S/C30H29BrO8S/c31-
    21-9-15-24(16-10-21)39-40
    (35,36)26-18-25-28(19-5-1
    1-22(32)12-6-19)29(30(26)
    38-25)20-7-13-23(14-8-20)
    37-17-3-1-2-4-27(33)34/h5
    -16,25-26,30,32H,1-4,17-1
    8H2,(H,33,34)/t25-,26+,30
    +/m0/s1;
    OYYHCTSLZWUYHC-LUXHBGHRSA-N    		 OC(=O)CCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([C
    H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)c
    c5; c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4
    ccc(cc4)Br)c5ccc(cc5)OCCCCCC(=O)O)O; c1c
    c(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)
    (=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCC(=O)O
    )O; OC(=O)CCCCCOc1ccc(cc1)C2=C([C@@H]3C[
    C@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c
    5ccc(O)cc5; C2(=C(c1ccc(cc1)OCCCCCC(=O)O
    )C3C(CC2O3)S(=O)(Oc4ccc(cc4)Br)=O)c5ccc(
    cc5)O    		 6-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}hexanoic acid
    9279
    7JA    		 8 C18 H29 N O4 InChI=1S/C18H29NO4/c1-4-6
    -7-8-14-13(9-10-15(14)20)
    11-16(21)19-17(18(22)23)1
    2(3)5-2/h6-7,12-14,17H,4-
    5,8-11H2,1-3H3,(H,19,21)(
    H,22,23)/b7-6-/t12-,13+,1
    4-,17-/m0/s1;
    IBZYPBGPOGJMBF-QPERPISQSA-N    		 O=C(NC(C(=O)O)C(C)CC)CC1CCC(=O)C1C\C=C/C
    C; CC\C=C/C[C@H]1[C@H](CCC1=O)CC(=O)N[C@
    @H]([C@@H](C)CC)C(O)=O; CCC=CCC1C(CCC1=O
    )CC(=O)NC(C(C)CC)C(=O)O; CC/C=C\C[C@H]1[
    C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(
    =O)O; CCC=CC[CH]1[CH](CCC1=O)CC(=O)N[CH]
    ([CH](C)CC)C(O)=O    		 N-({(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine
    9280
    7JB
    CHEMBL4290650
    ZINC000003901019    		 1 C18 H17 N O4 S InChI=1S/C18H17NO4S/c1-18
    (2,3)19-24(22,23)11-8-9-1
    4-15(10-11)17(21)13-7-5-4
    -6-12(13)16(14)20/h4-10,1
    9H,1-3H3;
    LWNJBYGFPRLQHH-UHFFFAOYSA-N    		 CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c3cccc
    c3C2=O; CC(C)(C)N[S](=O)(=O)c1ccc2C(=O)c
    3ccccc3C(=O)c2c1    		 ~{N}-~{tert}-butyl-9,10-bis(oxidanylidene)anthracene-2-sulfonamide
    9281
    7JC
    CHEMBL4291874    		 1 C18 H20 N4 O4 S2 InChI=1S/C18H20N4O4S2/c1-
    11-19-9-12(27-11)10-22-16
    (23)14-8-13(4-5-15(14)21(
    3)17(22)24)28(25,26)20-18
    (2)6-7-18/h4-5,8-9,20H,6-
    7,10H2,1-3H3;
    CZHJSHVWPOJSIU-UHFFFAOYSA-N    		 Cc1ncc(s1)CN2C(=O)c3cc(ccc3N(C2=O)C)S(=O
    )(=O)NC4(CC4)C; CN1C(=O)N(Cc2sc(C)nc2)C(
    =O)c3cc(ccc13)[S](=O)(=O)NC4(C)CC4    		 1-methyl-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide
    9282
    7JD    		 2 C14 H9 F N2 O2 InChI=1S/C14H9FN2O2/c15-1
    0-3-1-8(2-4-10)9-5-11-13(
    12(18)6-9)16-7-17-14(11)1
    9/h1-7,18H,(H,16,17,19);
    MVFBYXBGOWGDLX-UHFFFAOYSA-N    		 Oc1cc(cc2C(=O)NC=Nc12)c3ccc(F)cc3; c1cc(
    ccc1c2cc3c(c(c2)O)N=CNC3=O)F    		 6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one;
    6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
    9283
    7JE    		 1 C29 H24 F N3 O4 InChI=1S/C29H24FN3O4/c1-3
    3-25-10-7-20(12-22(25)16-
    32-33)27(35)19-4-2-3-17(1
    1-19)15-31-29(37)24-13-21
    (14-26(34)28(24)36)18-5-8
    -23(30)9-6-18/h2-14,16,27
    ,34-36H,15H2,1H3,(H,31,37
    )/t27-/m1/s1;
    AYTCJOWSEKPFCS-HHHXNRCGSA-N    		 Cn1ncc2cc(ccc12)[CH](O)c3cccc(CNC(=O)c4c
    c(cc(O)c4O)c5ccc(F)cc5)c3; Cn1c2ccc(cc2c
    n1)[C@@H](c3cccc(c3)CNC(=O)c4cc(cc(c4O)O
    )c5ccc(cc5)F)O; Cn1c2ccc(cc2cn1)C(c3cccc
    (c3)CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O;
    Cn1ncc2cc(ccc12)[C@H](O)c3cccc(CNC(=O)c4
    cc(cc(O)c4O)c5ccc(F)cc5)c3    		 5-(4-fluorophenyl)-~{N}-[[3-[(~{R})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide;
    5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[hydroxy-(1-methylindazol-5-yl)methyl]phenyl]methyl]benzamide
    9284
    7JF    		 1 C20 H11 F3 N2 O2 InChI=1S/C20H11F3N2O2/c21
    -12-5-1-10(2-6-12)14-15(1
    1-3-7-13(22)8-4-11)17(23)
    19(26)18-16(14)20(27)25-9
    -24-18/h1-9,26H,(H,24,25,
    27);
    TXLMFDIODMWHDL-UHFFFAOYSA-N    		 c1cc(ccc1c2c(c(c(c3c2C(=O)NC=N3)O)F)c4cc
    c(cc4)F)F; Oc1c(F)c(c2ccc(F)cc2)c(c3ccc(
    F)cc3)c4C(=O)NC=Nc14    		 7-fluoranyl-5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one;
    7-fluoro-5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
    9285
    7JG    		 1 C20 H12 F2 N2 O2 InChI=1S/C20H12F2N2O2/c21
    -13-5-1-11(2-6-13)15-9-16
    (25)19-18(20(26)24-10-23-
    19)17(15)12-3-7-14(22)8-4
    -12/h1-10,25H,(H,23,24,26
    );
    XHKWMBTVWDSDBK-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(c3c(c2c4ccc(cc4)F)C(=O)NC=
    N3)O)F; Oc1cc(c2ccc(F)cc2)c(c3ccc(F)cc3)
    c4C(=O)NC=Nc14    		 5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one;
    5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
    9286
    7JH    		 2 C13 H11 N3 O2 S InChI=1S/C13H11N3O2S/c1-6
    -12(19-7(2)16-6)8-3-9-11(
    10(17)4-8)14-5-15-13(9)18
    /h3-5,17H,1-2H3,(H,14,15,
    18);
    FCTDLOYVTPYHMT-UHFFFAOYSA-N    		 Cc1sc(c(C)n1)c2cc(O)c3N=CNC(=O)c3c2; Cc1
    c(sc(n1)C)c2cc3c(c(c2)O)N=CNC3=O    		 6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one;
    6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one
    9287
    7JI    		 10 C19 H12 Cl3 N3 O2 S InChI=1S/C19H12Cl3N3O2S/c
    1-10-3-2-4-24-16(10)25(9-
    14-8-23-19(22)28-14)18(27
    )15(17(24)26)11-5-12(20)7
    -13(21)6-11/h2-8H,9H2,1H3;
    PVDQXPBKBSCNJZ-UHFFFAOYSA-N    		 CC1=CC=CN2C1=[N+](C(=C(C2=O)c3cc(cc(c3)C
    l)Cl)[O-])Cc4cnc(s4)Cl; CC1=CC=CN2C(=O)C
    (=C([O-])[N+](=C12)Cc3sc(Cl)nc3)c4cc(Cl)
    cc(Cl)c4    		 3-[3,5-bis(chloranyl)phenyl]-1-[(2-chloranyl-1,3-thiazol-5-yl)methyl]-9-methyl-pyrido[1,2-a]pyrimidine-2,4-dione
    9288
    7JJ    		 3 C14 H8 Cl F N2 O2 InChI=1S/C14H8ClFN2O2/c15
    -12-9(7-1-3-8(16)4-2-7)5-
    10(19)13-11(12)14(20)18-6
    -17-13/h1-6,19H,(H,17,18,
    20);
    ZRBUMFCLSOEMBA-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(c3c(c2Cl)C(=O)NC=N3)O)F; O
    c1cc(c(Cl)c2C(=O)NC=Nc12)c3ccc(F)cc3    		 5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one;
    5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
    9289
    7JK    		 1 C19 H20 N4 O3 S InChI=1S/C19H20N4O3S/c1-1
    1-7-15(19(26)23-5-3-22(2)
    4-6-23)27-17(11)12-8-13-1
    6(14(24)9-12)20-10-21-18(
    13)25/h7-10,24H,3-6H2,1-2
    H3,(H,20,21,25);
    DNJWFDOPNCCIRY-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2sc(c(C)c2)c3cc(O)c4N=C
    NC(=O)c4c3; Cc1cc(sc1c2cc3c(c(c2)O)N=CNC
    3=O)C(=O)N4CCN(CC4)C    		 6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one;
    8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one
    9290
    7JL    		 1 C8 H5 Br N2 O2 InChI=1S/C8H5BrN2O2/c9-4-
    1-5-7(6(12)2-4)10-3-11-8(
    5)13/h1-3,12H,(H,10,11,13
    );
    AUPAGWVOMYPVRN-UHFFFAOYSA-N    		 c1c(cc(c2c1C(=O)NC=N2)O)Br; Oc1cc(Br)cc2
    C(=O)NC=Nc12    		 6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one;
    6-bromo-8-hydroxy-3H-quinazolin-4-one
    9291
    7JM    		 1 C14 H11 N3 O2 InChI=1S/C14H11N3O2/c1-8-
    10(3-2-4-15-8)9-5-11-13(1
    2(18)6-9)16-7-17-14(11)19
    /h2-7,18H,1H3,(H,16,17,19
    );
    VPSVVKQCDRXIFW-UHFFFAOYSA-N    		 Cc1ncccc1c2cc(O)c3N=CNC(=O)c3c2; Cc1c(cc
    cn1)c2cc3c(c(c2)O)N=CNC3=O    		 6-(2-methylpyridin-3-yl)-8-oxidanyl-3~{H}-quinazolin-4-one;
    8-hydroxy-6-(2-methylpyridin-3-yl)-3H-quinazolin-4-one
    9292
    7JN    		 1 C27 H27 F N6 O5 InChI=1S/C27H27FN6O5/c1-2
    9-24-22-25(32-11-31-24)34
    (12-33-22)27-20(36)9-21(3
    9-27)17-7-15(17)10-30-26(
    38)18-6-14(8-19(35)23(18)
    37)13-2-4-16(28)5-3-13/h2
    -6,8,11-12,15,17,20-21,27
    ,35-37H,7,9-10H2,1H3,(H,3
    0,38)(H,29,31,32)/t15-,17
    +,20+,21-,27+/m0/s1;
    HZZZGURCIAIEDZ-YJFPSUCWSA-N    		 CNc1c2c(ncn1)n(cn2)C3C(CC(O3)C4CC4CNC(=O
    )c5cc(cc(c5O)O)c6ccc(cc6)F)O; CNc1c2c(nc
    n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)[C@@H]4C
    [C@H]4CNC(=O)c5cc(cc(c5O)O)c6ccc(cc6)F)O
    ; CNc1ncnc2n(cnc12)[CH]3O[CH](C[CH]3O)[C
    H]4C[CH]4CNC(=O)c5cc(cc(O)c5O)c6ccc(F)cc
    6; CNc1ncnc2n(cnc12)[C@@H]3O[C@@H](C[C@H
    ]3O)[C@@H]4C[C@H]4CNC(=O)c5cc(cc(O)c5O)c
    6ccc(F)cc6; n5(C1OC(CC1O)C4C(CNC(c3cc(c2
    ccc(F)cc2)cc(c3O)O)=O)C4)cnc6c5ncnc6NC    		 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide
    9293
    7JO    		 1 C25 H25 F N6 O6 InChI=1S/C25H25FN6O6/c1-1
    1(31-24(37)15-7-13(8-16(3
    3)19(15)34)12-2-4-14(26)5
    -3-12)6-17-20(35)21(36)25
    (38-17)32-10-30-18-22(27)
    28-9-29-23(18)32/h2-5,7-1
    1,17,20-21,25,33-36H,6H2,
    1H3,(H,31,37)(H2,27,28,29
    )/t11-,17-,20-,21-,25-/m1
    /s1;
    PQAIDYIFCYLFAS-RGJCZRFTSA-N    		 CC(CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)NC(=O)
    c4cc(cc(c4O)O)c5ccc(cc5)F; C[C@H](C[C@@H
    ]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O
    )O)NC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F; C[CH
    ](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc
    nc23)NC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5; C[
    C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cn
    c3c(N)ncnc23)NC(=O)c4cc(cc(O)c4O)c5ccc(F
    )cc5    		 N-[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
    9294
    7JP    		 1 C26 H23 F N4 O2 InChI=1S/C26H23FN4O2/c27-
    21-6-4-18(5-7-21)20-14-22
    -25(24(32)15-20)29-17-31(
    26(22)33)12-3-1-2-11-30-1
    3-9-19-16-28-10-8-23(19)3
    0/h4-10,13-17,32H,1-3,11-
    12H2;
    GPNCJRAIQDHNTC-UHFFFAOYSA-N    		 Oc1cc(cc2C(=O)N(CCCCCn3ccc4cnccc34)C=Nc1
    2)c5ccc(F)cc5; c1cc(ccc1c2cc3c(c(c2)O)N=
    CN(C3=O)CCCCCn4ccc5c4ccnc5)F    		 6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one;
    6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one
    9295
    7JQ    		 1 C14 H9 F N2 O InChI=1S/C14H9FN2O/c15-12
    -3-1-9(2-4-12)10-5-11-7-1
    6-8-17-14(11)13(18)6-10/h
    1-8,18H;
    QTUPQWZWXNDRNS-UHFFFAOYSA-N    		 Oc1cc(cc2cncnc12)c3ccc(F)cc3; c1cc(ccc1c
    2cc3cncnc3c(c2)O)F    		 6-(4-fluorophenyl)quinazolin-8-ol
    9296
    7JR    		 1 C12 H11 N O2 InChI=1S/C12H11NO2/c1-13-
    8-10(7-11(14)12(13)15)9-5
    -3-2-4-6-9/h2-8,14H,1H3;
    NDVZUSAEFIBAFV-UHFFFAOYSA-N    		 CN1C=C(C=C(C1=O)O)c2ccccc2; CN1C=C(C=C(O
    )C1=O)c2ccccc2    		 1-methyl-3-oxidanyl-5-phenyl-pyridin-2-one;
    3-hydroxy-1-methyl-5-phenylpyridin-2-one
    9297
    7JS    		 1 C15 H10 F N O InChI=1S/C15H10FNO/c16-13
    -5-3-10(4-6-13)12-8-11-2-
    1-7-17-15(11)14(18)9-12/h
    1-9,18H;
    FTIUFDNWKCYJNH-UHFFFAOYSA-N    		 c1cc2cc(cc(c2nc1)O)c3ccc(cc3)F; Oc1cc(cc
    2cccnc12)c3ccc(F)cc3    		 6-(4-fluorophenyl)quinolin-8-ol
    9298
    7JT
    ZINC000584905469    		 1 C19 H23 N3 O5 InChI=1S/C19H23N3O5/c23-1
    8(21-24)10-14(7-12-3-1-2-
    4-12)19-20-17(22-27-19)9-
    13-5-6-15-16(8-13)26-11-2
    5-15/h5-6,8,12,14,24H,1-4
    ,7,9-11H2,(H,21,23)/t14-/
    m1/s1;
    XOZSWEYBEQSKBV-CQSZACIVSA-N    		 c1cc2c(cc1Cc3nc(on3)[C@H](CC4CCCC4)CC(=O
    )NO)OCO2; N(C(CC(c1onc(n1)Cc2cc3c(cc2)OC
    O3)CC4CCCC4)=O)O; c1cc2c(cc1Cc3nc(on3)C(
    CC4CCCC4)CC(=O)NO)OCO2; ONC(=O)C[CH](CC1
    CCCC1)c2onc(Cc3ccc4OCOc4c3)n2; ONC(=O)C[
    C@@H](CC1CCCC1)c2onc(Cc3ccc4OCOc4c3)n2    		 (3R)-3-{3-[(2H-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl}-4-cyclopentyl-N-hydroxybutanamide
    9299
    7JU    		 1 C14 H8 F2 N2 O2 InChI=1S/C14H8F2N2O2/c15-
    8-3-1-7(2-4-8)9-5-10-12(1
    3(19)11(9)16)17-6-18-14(1
    0)20/h1-6,19H,(H,17,18,20
    );
    UPRNZWUAFGVMOP-UHFFFAOYSA-N    		 Oc1c(F)c(cc2C(=O)NC=Nc12)c3ccc(F)cc3; c1
    cc(ccc1c2cc3c(c(c2F)O)N=CNC3=O)F    		 7-fluoranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one;
    7-fluoro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
    9300
    7JV    		 1 C16 H14 N2 O3 InChI=1S/C16H14N2O3/c1-21
    -8-10-4-2-3-5-12(10)11-6-
    13-15(14(19)7-11)17-9-18-
    16(13)20/h2-7,9,19H,8H2,1
    H3,(H,17,18,20);
    CBWCDEQPQXXGLJ-UHFFFAOYSA-N    		 COCc1ccccc1c2cc3c(c(c2)O)NC=NC3=O; COCc1
    ccccc1c2cc(O)c3NC=NC(=O)c3c2    		 6-[2-(methoxymethyl)phenyl]-8-oxidanyl-1~{H}-quinazolin-4-one;
    8-hydroxy-6-[2-(methoxymethyl)phenyl]-3H-quinazolin-4-one
    9301
    7JW    		 1 C14 H9 F N2 O InChI=1S/C14H9FN2O/c15-11
    -3-1-9(2-4-11)10-7-12-14(
    13(18)8-10)17-6-5-16-12/h
    1-8,18H;
    YJDUBGAXILBNCU-UHFFFAOYSA-N    		 Oc1cc(cc2nccnc12)c3ccc(F)cc3; c1cc(ccc1c
    2cc3c(c(c2)O)nccn3)F    		 7-(4-fluorophenyl)quinoxalin-5-ol
    9302
    7JX
    CHEMBL2006044
    ZINC000001856936    		 1 C9 H5 Br Cl N O InChI=1S/C9H5BrClNO/c10-6
    -1-5-2-7(11)4-12-9(5)8(13
    )3-6/h1-4,13H;
    IYXNDLZQIYAJTB-UHFFFAOYSA-N    		 Oc1cc(Br)cc2cc(Cl)cnc12; c1c2cc(cnc2c(cc
    1Br)O)Cl    		 6-bromanyl-3-chloranyl-quinolin-8-ol
    9303
    7JY
    ZINC000584905427    		 2 C31 H31 Cl O8 S InChI=1S/C31H31ClO8S/c32-
    22-6-5-7-25(18-22)40-41(3
    6,37)27-19-26-29(20-9-13-
    23(33)14-10-20)30(31(27)3
    9-26)21-11-15-24(16-12-21
    )38-17-4-2-1-3-8-28(34)35
    /h5-7,9-16,18,26-27,31,33
    H,1-4,8,17,19H2,(H,34,35)
    /t26-,27+,31+/m0/s1;
    PNGZUHNZQOIDIO-SWFBWHSRSA-N    		 c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=C(C2O3)c
    4ccc(cc4)OCCCCCCC(=O)O)c5ccc(cc5)O; OC(=
    O)CCCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([CH]2
    O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc5;
    c1cc(cc(c1)Cl)OS(=O)(=O)[C@@H]2C[C@H]3C
    (=C([C@@H]2O3)c4ccc(cc4)OCCCCCCC(=O)O)c5
    ccc(cc5)O; C=1(C3CC(C(C=1c2ccc(cc2)OCCCC
    CCC(=O)O)O3)S(=O)(=O)Oc4cc(ccc4)Cl)c5ccc
    (cc5)O; OC(=O)CCCCCCOc1ccc(cc1)C2=C([C@@
    H]3C[C@H]([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl
    )c4)c5ccc(O)cc5    		 7-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid
    9304
    7JZ
    ZINC000005829825    		 4 C6 H10 F2 O5 InChI=1S/C6H10F2O5/c7-6(8
    )4(11)3(10)2(1-9)13-5(6)1
    2/h2-5,9-12H,1H2/t2-,3+,4
    +,5-/m1/s1;
    SHBCJQOMZTUYEL-MGCNEYSASA-N    		 OC[CH]1O[CH](O)C(F)(F)[CH](O)[CH]1O; FC1
    (F)C(O)C(O)C(OC1O)CO; C([C@@H]1[C@@H]([C
    @@H](C([C@@H](O1)O)(F)F)O)O)O; C(C1C(C(C
    (C(O1)O)(F)F)O)O)O; OC[C@H]1O[C@@H](O)C(
    F)(F)[C@@H](O)[C@H]1O    		 2-deoxy-2,2-difluoro-beta-D-lyxo-hexopyranose;
    2-DEOXY-2,2-DIFLUORO-BETA-D-GALACTOPYRANOSYL-ENZYME INTERMEDIATE;
    2-deoxy-2,2-difluoro-beta-D-lyxo-hexose;
    2-deoxy-2,2-difluoro-D-lyxo-hexose;
    2-deoxy-2,2-difluoro-lyxo-hexose
    9305
    7K0    		 1 C18 H29 N4 O7 P InChI=1S/C18H29N4O7P/c1-1
    2(2)8-14(17(24)25)21-16(2
    3)15(9-19)22-30(27,28)11-
    20-18(26)29-10-13-6-4-3-5
    -7-13/h3-7,12,14-15H,8-11
    ,19H2,1-2H3,(H,20,26)(H,2
    1,23)(H,24,25)(H2,22,27,2
    8)/t14-,15-/m0/s1;
    XZHIMTMEWJSRRL-GJZGRUSLSA-N    		 CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CN)NP(=O
    )(CNC(=O)OCc1ccccc1)O; CC(C)C[CH](NC(=O)
    [CH](CN)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O
    )=O; CC(C)CC(C(=O)O)NC(=O)C(CN)NP(=O)(CN
    C(=O)OCc1ccccc1)O; CC(C)C[C@H](NC(=O)[C@
    H](CN)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=
    O    		 (2~{S})-2-[[(2~{S})-3-azanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]-4-methyl-pentanoic acid
    9306
    7K1
    CHEMBL4447716
    ZINC000584905414    		 1 C34 H31 N5 O2 InChI=1S/C34H31N5O2/c1-22
    -13-14-25(27(20-22)23-8-3
    -2-4-9-23)32-24(26-10-7-1
    7-35-33(26)38-32)15-16-31
    (40)39-18-19-41-21-30(39)
    34-36-28-11-5-6-12-29(28)
    37-34/h2-14,17,20,30H,15-
    16,18-19,21H2,1H3,(H,35,3
    8)(H,36,37)/t30-/m0/s1;
    NWWYHKMOCXEJLJ-PMERELPUSA-N    		 Cc1ccc(c(c1)c2ccccc2)c3c(c4cccnc4[nH]3)C
    CC(=O)N5CCOC[C@H]5c6[nH]c7ccccc7n6; Cc1c
    cc(c2[nH]c3ncccc3c2CCC(=O)N4CCOC[C@H]4c5
    [nH]c6ccccc6n5)c(c1)c7ccccc7; Cc1ccc(c2[
    nH]c3ncccc3c2CCC(=O)N4CCOC[CH]4c5[nH]c6c
    cccc6n5)c(c1)c7ccccc7; Cc1ccc(c(c1)c2ccc
    cc2)c3c(c4cccnc4[nH]3)CCC(=O)N5CCOCC5c6[
    nH]c7ccccc7n6    		 1-[(3~{R})-3-(1~{H}-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
    9307
    7K2    		 4 C12 H23 N O7 S InChI=1S/C12H23NO7S/c14-3
    -7-9(17)10(18)11(19)12(20
    -7)21-4-5-1-13-2-6(15)8(5
    )16/h5-19H,1-4H2/t5-,6-,7
    -,8-,9-,10+,11+,12-/m1/s1;
    KDPQETHZRPVZAI-TYMLGRTHSA-N    		 C1C(C(C(CN1)O)O)CSC2C(C(C(C(O2)CO)O)O)O;
    OC[C@H]1O[C@H](SC[C@H]2CNC[C@@H](O)[C@@
    H]2O)[C@@H](O)[C@@H](O)[C@@H]1O; C1[C@@H
    ]([C@H]([C@@H](CN1)O)O)CS[C@@H]2[C@H]([C
    @H]([C@@H]([C@H](O2)CO)O)O)O; OC[CH]1O[C
    H](SC[CH]2CNC[CH](O)[CH]2O)[CH](O)[CH](O
    )[CH]1O    		 [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannopyranoside;
    (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methylsulfanyl]-6-(hydroxymethy l)oxane-3,4,5-triol;
    isofagomine-thiol-alpha-D-mannopyranoside;
    [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannoside;
    [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-D-mannoside;
    [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-mannoside
    9308
    7K3    		 2 C6 H12 O5 S InChI=1S/C6H12O5S/c7-1-2-
    3(8)4(9)5(10)6(12)11-2/h2
    -10,12H,1H2/t2-,3-,4+,5+,
    6-/m1/s1;
    JUSMHIGDXPKSID-RWOPYEJCSA-N    		 C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)S)
    O)O)O)O; OC[C@H]1O[C@H](S)[C@@H](O)[C@@H
    ](O)[C@@H]1O; C(C1C(C(C(C(O1)S)O)O)O)O;
    OC[CH]1O[CH](S)[CH](O)[CH](O)[CH]1O    		 1-thio-alpha-D-mannopyranose;
    (2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol;
    1-thio-alpha-D-mannose;
    1-thio-D-mannose;
    1-thio-mannose
    9309
    7K4
    CHEMBL3983270
    ZINC000584905465    		 1 C20 H19 F N2 O2 InChI=1S/C20H19FN2O2/c1-2
    0(16-5-3-2-4-6-16)12-19(2
    4)23(14-20)9-10-25-17-7-8
    -18(21)15(11-17)13-22/h2-
    8,11H,9-10,12,14H2,1H3/t2
    0-/m1/s1;
    WMVNTKWNIVSPIC-HXUWFJFHSA-N    		 CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccc
    cc3; C[C@]1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N
    )F)c3ccccc3; C[C@@]1(CN(CCOc2ccc(F)c(c2)
    C#N)C(=O)C1)c3ccccc3; C[C]1(CN(CCOc2ccc(
    F)c(c2)C#N)C(=O)C1)c3ccccc3    		 2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
    9310
    7K6
    ZINC000584905398    		 2 C31 H31 Br O8 S InChI=1S/C31H31BrO8S/c32-
    22-10-16-25(17-11-22)40-4
    1(36,37)27-19-26-29(20-6-
    12-23(33)13-7-20)30(31(27
    )39-26)21-8-14-24(15-9-21
    )38-18-4-2-1-3-5-28(34)35
    /h6-17,26-27,31,33H,1-5,1
    8-19H2,(H,34,35)/t26-,27+
    ,31+/m0/s1;
    LOWYNLSOJMLTPE-SWFBWHSRSA-N    		 OC(=O)CCCCCCOc1ccc(cc1)C2=C([CH]3C[CH]([
    CH]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)
    cc5; OC(=O)CCCCCCOc1ccc(cc1)C2=C([C@@H]3
    C[C@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4
    )c5ccc(O)cc5; C=2(C4CC(S(=O)(=O)Oc1ccc(c
    c1)Br)C(C=2c3ccc(cc3)OCCCCCCC(O)=O)O4)c5
    ccc(cc5)O; c1cc(ccc1C2=C(C3C(CC2O3)S(=O)
    (=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCCCCCC(=O)
    O)O; c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2
    O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)OCCC
    CCCC(=O)O)O    		 7-{4-[(1S,4S,6R)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenoxy}heptanoic acid
    9311
    7K7    		 1 C15 H20 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/p+1/t1
    2-/m1/s1;
    DSOQHHGSXZTTAQ-GFCCVEGCSA-O    		 CC1C[NH2+]CCCN1S(=O)(=O)c2cccc3c2ccnc3;
    C[C@@H]1C[NH2+]CCCN1S(=O)(=O)c2cccc3c2cc
    nc3; C[CH]1C[NH2+]CCCN1[S](=O)(=O)c2cccc
    3cnccc23; C[C@@H]1C[NH2+]CCCN1[S](=O)(=O
    )c2cccc3cnccc23    		 5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline
    9312
    7K8    		 4 C9 H16 N3 O8 P InChI=1S/C9H16N3O8P/c13-5
    -3-8(20-6(5)4-19-21(16,17
    )18)12-2-1-7(11-15)10-9(1
    2)14/h5-6,8,13,15H,1-4H2,
    (H,10,11,14)(H2,16,17,18)
    /t5-,6+,8+/m0/s1;
    BXCKTJBMNGLVHU-SHYZEUOFSA-N    		 C\1CN(C(=O)N/C1=N/O)[C@H]2C[C@@H]([C@H](
    O2)COP(=O)(O)O)O; C1CN(C(=O)NC1=NO)C2CC(
    C(O2)COP(=O)(O)O)O; ON=C1CCN([CH]2C[CH](
    O)[CH](CO[P](O)(O)=O)O2)C(=O)N1; O\N=C\1
    CCN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)
    O2)C(=O)N\1    		 [(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    9313
    7K9
    CHEMBL148046
    ZINC000095588033    		 6 C38 H42 N4 O12 InChI=1S/C38H42N4O12/c43-
    27-13-3-9-23(31(27)47)35(
    51)39-17-7-21-41(37(53)25
    -11-5-15-29(45)33(25)49)1
    9-1-2-20-42(38(54)26-12-6
    -16-30(46)34(26)50)22-8-1
    8-40-36(52)24-10-4-14-28(
    44)32(24)48/h3-6,9-16,43-
    50H,1-2,7-8,17-22H2,(H,39
    ,51)(H,40,52);
    WNIXXCINEMCWIS-UHFFFAOYSA-N    		 c1cc(c(c(c1)O)O)C(=O)NCCCN(CCCCN(CCCNC(=
    O)c2cccc(c2O)O)C(=O)c3cccc(c3O)O)C(=O)c4
    cccc(c4O)O; C(N(C(c1cccc(c1O)O)=O)CCCCN(
    C(c2cccc(c2O)O)=O)CCCNC(c3cccc(c3O)O)=O)
    CCNC(c4cccc(O)c4O)=O; Oc1cccc(C(=O)NCCCN
    (CCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)c3cccc
    (O)c3O)C(=O)c4cccc(O)c4O)c1O    		 N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
    9314
    7KA
    CHEMBL3901527
    ZINC000205592152    		 1 C19 H16 N8 O InChI=1S/C19H16N8O/c1-12(
    24-17-14(10-20)16(21)22-1
    1-23-17)18-25-26-9-5-8-15
    (26)19(28)27(18)13-6-3-2-
    4-7-13/h2-9,11-12H,1H3,(H
    3,21,22,23,24)/t12-/m0/s1;
    MDMKWYWCJZMADI-LBPRGKRZSA-N    		 CC(C1=Nn2cccc2C(=O)N1c3ccccc3)Nc4c(c(ncn
    4)N)C#N; C[C@@H](C1=Nn2cccc2C(=O)N1c3ccc
    cc3)Nc4c(c(ncn4)N)C#N; C[C@H](Nc1ncnc(N)
    c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4; C[CH](
    Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4cccc
    c4    		 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
    9315
    7KB
    ZINC000000022714    		 2 C15 H19 N3 O2 S InChI=1S/C15H19N3O2S/c1-1
    2-10-17-11-13-4-2-5-14(15
    (12)13)21(19,20)18-8-3-6-
    16-7-9-18/h2,4-5,10-11,16
    H,3,6-9H2,1H3;
    UGJIFGVOVGCXQP-UHFFFAOYSA-N    		 Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3; Cc1
    cncc2cccc(c12)[S](=O)(=O)N3CCCNCC3    		 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline
    9316
    7KC
    CHEMBL3128043
    DB11775
    ZINC000043203531    		 4 C25 H30 N8 O S InChI=1S/C25H30N8OS/c1-15
    -26-18-11-12-35-20(18)23(
    27-15)29-22-17-13-33(25(2
    ,3)21(17)30-31-22)24(34)2
    8-19(14-32(4)5)16-9-7-6-8
    -10-16/h6-12,19H,13-14H2,
    1-5H3,(H,28,34)(H2,26,27,
    29,30,31)/t19-/m1/s1;
    AYCPARAPKDAOEN-LJQANCHMSA-N    		 Cc1nc2ccsc2c(n1)Nc3c4c([nH]n3)C(N(C4)C(=
    O)NC(CN(C)C)c5ccccc5)(C)C; Cc1nc2ccsc2c(
    n1)Nc3c4c([nH]n3)C(N(C4)C(=O)N[C@H](CN(C
    )C)c5ccccc5)(C)C; CN(C)C[C@@H](NC(=O)N1C
    c2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5cc
    ccc5; CN(C)C[CH](NC(=O)N1Cc2c(Nc3nc(C)nc
    4ccsc34)n[nH]c2C1(C)C)c5ccccc5    		 PF-3758309
    9317
    7KD
    CHEMBL3137331
    DB12282
    ZINC000103297739    		 1 C20 H21 F3 N8 O3 S InChI=1S/C20H21F3N8O3S/c1
    -24-18(32)12-4-6-13(7-5-1
    2)29-19-28-10-14(20(21,22
    )23)16(30-19)27-11-15-17(
    26-9-8-25-15)31(2)35(3,33
    )34/h4-10H,11H2,1-3H3,(H,
    24,32)(H2,27,28,29,30);
    FWLMVFUGMHIOAA-UHFFFAOYSA-N    		 CNC(=O)c1ccc(Nc2ncc(c(NCc3nccnc3N(C)[S](
    C)(=O)=O)n2)C(F)(F)F)cc1; CNC(=O)c1ccc(c
    c1)Nc2ncc(c(n2)NCc3c(nccn3)N(C)S(=O)(=O)
    C)C(F)(F)F    		 ~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
    9318
    7KE
    CHEMBL4062236    		 2 C11 H11 Cl N2 O2 InChI=1S/C11H11ClN2O2/c12
    -9-5-3-8(4-6-9)11-13-10(1
    6-14-11)2-1-7-15/h3-6,15H
    ,1-2,7H2;
    BTURSBZSHDJVMU-UHFFFAOYSA-N    		 c1cc(ccc1c2nc(on2)CCCO)Cl; OCCCc1onc(n1)
    c2ccc(Cl)cc2    		 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
    9319
    7KF
    CHEMBL3943295
    ZINC000117722816    		 1 C19 H24 N6 O InChI=1S/C19H24N6O/c1-11-
    5-4-6-12(9-11)22-17-16-15
    (10-21-18(16)26)24-19(25-
    17)23-14-8-3-2-7-13(14)20
    /h4-6,9,13-14H,2-3,7-8,10
    ,20H2,1H3,(H,21,26)(H2,22
    ,23,24,25)/t13-,14+/m0/s1;
    VPNLOOYVNORYBV-UONOGXRCSA-N    		 Cc1cccc(c1)Nc2c3c(nc(n2)N[C@@H]4CCCC[C@@
    H]4N)CNC3=O; c4cc(Nc2c1c(CNC1=O)nc(n2)NC
    3C(CCCC3)N)cc(C)c4; Cc1cccc(c1)Nc2c3c(nc
    (n2)NC4CCCCC4N)CNC3=O; Cc1cccc(Nc2nc(N[C
    H]3CCCC[CH]3N)nc4CNC(=O)c24)c1; Cc1cccc(
    Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc4CNC(=O)c24
    )c1    		 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
    9320
    7KG
    CHEMBL3979920
    DB16849    		 1 C17 H21 F N6 O InChI=1S/C17H21FN6O/c1-24
    -8-9(6-21-24)15-13-10(7-2
    0-17(13)25)14(18)16(23-15
    )22-12-5-3-2-4-11(12)19/h
    6,8,11-12H,2-5,7,19H2,1H3
    ,(H,20,25)(H,22,23)/t11-,
    12+/m0/s1;
    MJHOMTRKVMKCNE-NWDGAFQWSA-N    		 Cn1cc(cn1)c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)
    c4CNC(=O)c24; c1(cn(C)nc1)c2c4c(c(c(n2)N
    C3CCCCC3N)F)CNC4=O; Cn1cc(cn1)c2c3c(c(c(
    n2)NC4CCCCC4N)F)CNC3=O; Cn1cc(cn1)c2c3c(
    c(c(n2)N[C@@H]4CCCC[C@@H]4N)F)CNC3=O; Cn
    1cc(cn1)c2nc(N[CH]3CCCC[CH]3N)c(F)c4CNC(
    =O)c24    		 6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one
    9321
    7KH    		 1 C21 H26 N8 O InChI=1S/C21H26N8O/c22-13
    -18-24-20(27-9-11-30-12-1
    0-27)26-21(25-18)29(17-5-
    1-2-6-17)15-16-14-28-8-4-
    3-7-19(28)23-16/h3-4,7-8,
    13-14,17,22H,1-2,5-6,9-12
    ,15H2/b22-13+;
    DGSRSTVIVXXYMJ-LPYMAVHISA-N    		 c1ccn2cc(nc2c1)CN(c3nc(nc(n3)N4CCOCC4)C=
    N)C5CCCC5; [H]/N=C/c1nc(nc(n1)N(Cc2cn3cc
    ccc3n2)C4CCCC4)N5CCOCC5; N=Cc1nc(nc(n1)N
    (Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5    		 ~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
    9322
    7KI    		 2 C35 H43 Co N4 O InChI=1S/C35H43N4O.Co/c1-
    9-20-22(11-3)30-18-32-24(
    13-5)26(15-7)34(38-32)40-
    35-27(16-8)25(14-6)33(39-
    35)19-31-23(12-4)21(10-2)
    29(37-31)17-28(20)36-30;/
    h17-19H,9-16H2,1-8H3;/q-1
    ;+4/b28-17-,29-17-,30-18-
    ,31-19-,32-18-,33-19-;;
    OPQNUXJQUPQEGE-SMMVCMDLSA-N    		 CCc1c2cc3[n+]4c(cc5c(c(c6n5[Co]47n2c(c1C
    C)cc8[n+]7c([o+]6)C(=C8CC)CC)CC)CC)C(=C3
    CC)CC; CCC1=C(CC)C2=CC3=[N+]4C(=[O+]c5n6
    c(C=C7C(=C(CC)C8=[N+]7[Co]46[N]2C1=C8)CC
    )c(CC)c5CC)C(=C3CC)CC; CCC1=C(CC)C2=CC3=
    [N@@+]4C(=[O+]c5n6c(C=C7C(=C(CC)C8=[N@+]
    7[Co@@]46[N@]2C1=C8)CC)c(CC)c5CC)C(=C3CC
    )CC    		 Co-5-octaethyloxaporphyrinium cation
    9323
    7KJ
    ZINC000584905376    		 1 C28 H28 N4 O3 S InChI=1S/C28H28N4O3S/c1-1
    6-23(17(2)35-31-16)13-29-
    19-9-10-22-25(12-19)36-27
    -26(22)28(33)32(15-30-27)
    14-18-8-11-24(34-3)21-7-5
    -4-6-20(18)21/h4-8,11,15,
    19,29H,9-10,12-14H2,1-3H3
    /t19-/m1/s1;
    HBGRZTNWJBBJHU-LJQANCHMSA-N    		 Cc1c(c(on1)C)CN[C@@H]2CCc3c(sc4c3C(=O)N(
    C=N4)Cc5ccc(c6c5cccc6)OC)C2; Cc1c(c(on1)
    C)CNC2CCc3c(sc4c3C(=O)N(C=N4)Cc5ccc(c6c5
    cccc6)OC)C2; COc1ccc(CN2C=Nc3sc4C[CH](CC
    c4c3C2=O)NCc5c(C)onc5C)c6ccccc16; COc1cc
    c(CN2C=Nc3sc4C[C@@H](CCc4c3C2=O)NCc5c(C)
    onc5C)c6ccccc16    		 (7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
    9324
    7KK
    CHEMBL4090529    		 2 C21 H11 Br Cl2 F2 N2 O3 S InChI=1S/C21H11BrCl2F2N2O
    3S/c22-14-8-18(26)20(9-17
    (14)25)32(29,30)28-12-6-1
    5(23)21(16(24)7-12)31-13-
    5-11-3-1-2-4-19(11)27-10-
    13/h1-10,28H;
    IMNDKCZZKHFDEJ-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(cn2)Oc3c(cc(cc3Cl)NS(=O)(=
    O)c4cc(c(cc4F)Br)F)Cl; Fc1cc(c(F)cc1Br)[
    S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(C
    l)c2; c2(c(c(cc(NS(c1c(cc(c(c1)F)Br)F)(=
    O)=O)c2)Cl)Oc4cc3ccccc3nc4)Cl    		 4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide
    9325
    7KL    		 5 C27 H21 Cl O7 S InChI=1S/C27H21ClO7S/c28-
    19-2-1-3-21(14-19)35-36(3
    2,33)23-15-22-25(17-9-11-
    20(29)12-10-17)26(27(23)3
    4-22)18-7-4-16(5-8-18)6-1
    3-24(30)31/h1-14,22-23,27
    ,29H,15H2,(H,30,31)/t22-,
    23+,27+/m0/s1;
    ZXRUJVFKCWJEED-QHWMMSMNSA-N    		 [C@H](c1ccc(cc1)C3=C(c2ccc(O)cc2)C4CC(C3
    O4)S(=O)(=O)Oc5cccc(c5)Cl)=CC(=O)O; c1cc
    (cc(c1)Cl)OS(=O)(=O)[C@@H]2C[C@H]3C(=C([
    C@@H]2O3)c4ccc(cc4)C=CC(=O)O)c5ccc(cc5)O
    ; OC(=O)C=Cc1ccc(cc1)C2=C([CH]3C[CH]([CH
    ]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc(O)cc
    5; OC(=O)C=Cc1ccc(cc1)C2=C([C@@H]3C[C@H]
    ([C@H]2O3)[S](=O)(=O)Oc4cccc(Cl)c4)c5ccc
    (O)cc5; c1cc(cc(c1)Cl)OS(=O)(=O)C2CC3C(=
    C(C2O3)c4ccc(cc4)C=CC(=O)O)c5ccc(cc5)O    		 3-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}prop-2-enoic acid
    9326
    7KM
    CHEMBL4455897    		 1 C20 H17 F N2 O3 S InChI=1S/C20H17FN2O3S/c1-
    14-12-16(15-8-4-2-5-9-15)
    13-18(19(14)21)20(24)22-2
    3-27(25,26)17-10-6-3-7-11
    -17/h2-13,23H,1H3,(H,22,2
    4);
    PHHZKBMVRPULAW-UHFFFAOYSA-N    		 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)c3
    ccccc3; Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccc
    cc2)c1F)c3ccccc3; c3c(c2cc(C(=O)NNS(c1cc
    ccc1)(=O)=O)c(c(C)c2)F)cccc3    		 4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
    9327
    7KN    		 1 C18 H23 N8 O InChI=1S/C18H23N8O/c19-11
    -16-22-17(25-7-9-27-10-8-
    25)24-18(23-16)26(15-3-1-
    2-4-15)13-14-12-20-5-6-21
    -14/h5-6,11-12,15H,1-4,7-
    10,13H2/q-1;
    STLUWEWHBPWICK-UHFFFAOYSA-N    		 c1cnc(cn1)CN(c2nc(nc(n2)N3CCOCC3)C=[N-])
    C4CCCC4; [N-]=Cc1nc(nc(n1)N(Cc2cnccn2)C3
    CCCC3)N4CCOCC4    		 [4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide
    9328
    7KO    		 17 C16 H15 Cl N6 InChI=1S/C16H15ClN6/c17-1
    4-7-15(22-16(18)21-14)23(
    10-12-3-1-5-19-8-12)11-13
    -4-2-6-20-9-13/h1-9H,10-1
    1H2,(H2,18,21,22);
    JDMRUOFJLDXEIQ-UHFFFAOYSA-N    		 Nc1nc(Cl)cc(n1)N(Cc2cccnc2)Cc3cccnc3; c1
    cc(cnc1)CN(Cc2cccnc2)c3cc(nc(n3)N)Cl; c1
    c(nc(nc1Cl)N)N(Cc2cccnc2)Cc3cnccc3    		 6-chloro-N~4~,N~4~-bis[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine
    9329
    7KP
    ZINC000039205864    		 1 C20 H22 O8 InChI=1S/C20H22O8/c21-10-
    16-17(24)18(25)19(26)20(2
    8-16)27-15-8-12(7-14(23)9
    -15)2-1-11-3-5-13(22)6-4-
    11/h1-9,16-26H,10H2/b2-1+
    /t16-,17-,18+,19-,20+/m1/
    s1;
    HSTZMXCBWJGKHG-UABZBGRASA-N    		 OC[C@H]1O[C@H](Oc2cc(O)cc(\C=C\c3ccc(O)c
    c3)c2)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1
    O[CH](Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)[CH](
    O)[CH](O)[CH]1O; c1cc(ccc1/C=C/c2cc(cc(c
    2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C
    O)O)O)O)O)O; c1cc(ccc1C=Cc2cc(cc(c2)OC3C
    (C(C(C(O3)CO)O)O)O)O)O    		 (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[3-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]oxane-3,4 ,5-triol;
    glycosylated resveratrol
    9330
    7KQ
    CHEMBL3971304
    ZINC000221795000    		 1 C31 H31 N5 O5 S InChI=1S/C31H31N5O5S/c1-3
    6-18-22-17-24(6-10-27(22)
    42(39,40)25-7-8-25)35-31(
    38)41-14-12-19-3-2-4-21(1
    5-19)28(30(36)37)34-23-5-
    9-26-20(16-23)11-13-33-29
    (26)32/h2-6,9-11,13,15-17
    ,25,28,34H,7-8,12,14,18H2
    ,1H3,(H2,32,33)(H,35,38)/
    t28-/m1/s1;
    UCRGDFCSSTYSRG-MUUNZHRXSA-N    		 c21ccnc(c1ccc(c2)NC4c3cccc(c3)CCOC(Nc5cc
    (CN(C4=O)C)c(cc5)S(C6CC6)(=O)=O)=O)N; CN
    1Cc2cc(NC(=O)OCCc3cccc(c3)[CH](Nc4ccc5c(
    N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6; CN1
    Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)OCCc4cccc
    (c4)C(C1=O)Nc5ccc6c(c5)ccnc6N; CN1Cc2cc(
    NC(=O)OCCc3cccc(c3)[C@@H](Nc4ccc5c(N)ncc
    c5c4)C1=O)ccc2[S](=O)(=O)C6CC6; CN1Cc2cc
    (ccc2S(=O)(=O)C3CC3)NC(=O)OCCc4cccc(c4)[
    C@H](C1=O)Nc5ccc6c(c5)ccnc6N    		 (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione
    9331
    7KR
    CHEMBL3905354
    ZINC000221479152    		 1 C31 H31 N5 O4 S InChI=1S/C31H31N5O4S/c1-3
    6-18-22-17-23(7-11-27(22)
    41(39,40)25-8-9-25)34-28(
    37)12-5-19-3-2-4-21(15-19
    )29(31(36)38)35-24-6-10-2
    6-20(16-24)13-14-33-30(26
    )32/h2-4,6-7,10-11,13-17,
    25,29,35H,5,8-9,12,18H2,1
    H3,(H2,32,33)(H,34,37)/t2
    9-/m1/s1;
    LGIRRDHRFMYVGC-GDLZYMKVSA-N    		 CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)CCc4cc
    cc(c4)[C@H](C1=O)Nc5ccc6c(c5)ccnc6N; c53
    NC(CCc6cc(C(Nc2cc1ccnc(c1cc2)N)C(N(C)Cc(
    c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6)=O; CN1C
    c2cc(ccc2S(=O)(=O)C3CC3)NC(=O)CCc4cccc(c
    4)C(C1=O)Nc5ccc6c(c5)ccnc6N; CN1Cc2cc(NC
    (=O)CCc3cccc(c3)[C@@H](Nc4ccc5c(N)nccc5c
    4)C1=O)ccc2[S](=O)(=O)C6CC6; CN1Cc2cc(NC
    (=O)CCc3cccc(c3)[CH](Nc4ccc5c(N)nccc5c4)
    C1=O)ccc2[S](=O)(=O)C6CC6    		 (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
    9332
    7KS
    CHEMBL3898956
    ZINC000221943577    		 1 C34 H34 F3 N5 O5 S InChI=1S/C34H34F3N5O5S/c1
    -18-11-31(43)40-21-5-10-2
    9(48(45,46)23-6-7-23)20(1
    2-21)16-42(2)34(44)32(19-
    3-9-28(25(18)13-19)47-17-
    30(36)37)41-22-4-8-24-26(
    14-22)27(35)15-39-33(24)3
    8/h3-5,8-10,12-15,18,23,3
    0,32,41H,6-7,11,16-17H2,1
    -2H3,(H2,38,39)(H,40,43)/
    t18-,32-/m1/s1;
    UWAQLEGUXYPPDC-ZUQCGGBESA-N    		 c53NC(CC(c6cc(C(Nc2cc1c(cnc(c1cc2)N)F)C(
    N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6OC
    C(F)F)C)=O; C[C@@H]1CC(=O)Nc2ccc(c(c2)CN
    (C(=O)[C@@H](c3ccc(c1c3)OCC(F)F)Nc4ccc5c
    (c4)c(cnc5N)F)C)S(=O)(=O)C6CC6; C[CH]1CC
    (=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)n
    cc(F)c4c3)c5ccc(OCC(F)F)c1c5)c2)[S](=O)(
    =O)C6CC6; CC1CC(=O)Nc2ccc(c(c2)CN(C(=O)C
    (c3ccc(c1c3)OCC(F)F)Nc4ccc5c(c4)c(cnc5N)
    F)C)S(=O)(=O)C6CC6; C[C@@H]1CC(=O)Nc2ccc
    (c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3
    )c5ccc(OCC(F)F)c1c5)c2)[S](=O)(=O)C6CC6    		 (5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
    9333
    7KT
    ZINC000000305130    		 3 C10 H15 N O2 S InChI=1S/C10H15NO2S/c1-7-
    5-8(2)10(9(3)6-7)14(12,13
    )11-4/h5-6,11H,1-4H3;
    MIMYTDNFDINXHB-UHFFFAOYSA-N    		 CN[S](=O)(=O)c1c(C)cc(C)cc1C; Cc1cc(c(c(
    c1)C)S(=O)(=O)NC)C    		 ~{N},2,4,6-tetramethylbenzenesulfonamide
    9334
    7KU
    ZINC000584905382    		 1 C14 H19 N5 O InChI=1S/C14H19N5O/c1-2-1
    2(20)19-7-3-4-10(8-19)18-
    14-11-5-6-15-13(11)16-9-1
    7-14/h5-6,9-10H,2-4,7-8H2
    ,1H3,(H2,15,16,17,18)/t10
    -/m1/s1;
    HTWQEUNJZRNASZ-SNVBAGLBSA-N    		 CCC(=O)N1CCC[C@H](C1)Nc2ncnc3[nH]ccc23;
    CCC(=O)N1CCC[C@H](C1)Nc2c3cc[nH]c3ncn2;
    CCC(=O)N1CCC[CH](C1)Nc2ncnc3[nH]ccc23; C
    CC(=O)N1CCCC(C1)Nc2c3cc[nH]c3ncn2; n3c2n
    cnc(NC1CCCN(C1)C(CC)=O)c2cc3    		 1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
    9335
    7KV
    ZINC000584905483    		 1 C16 H21 N5 O InChI=1S/C16H21N5O/c1-2-1
    4(22)20-7-4-11-5-8-21(13(
    11)9-20)16-12-3-6-17-15(1
    2)18-10-19-16/h3,6,10-11,
    13H,2,4-5,7-9H2,1H3,(H,17
    ,18,19)/t11-,13-/m0/s1;
    ZXWSRKWKYQKIOB-AAEUAGOBSA-N    		 CCC(=O)N1CC[CH]2CCN([CH]2C1)c3ncnc4[nH]c
    cc34; n2c1ncnc(c1cc2)N3CCC4C3CN(C(=O)CC)
    CC4; CCC(=O)N1CCC2CCN(C2C1)c3c4cc[nH]c4n
    cn3; CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3ncn
    c4[nH]ccc34; CCC(=O)N1CC[C@H]2CCN([C@H]2
    C1)c3c4cc[nH]c4ncn3    		 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one
    9336
    7KW    		 1 C19 H15 N5 InChI=1S/C19H15N5/c1-3-7-
    14(8-4-1)18-16(13-21-24-1
    8)17-11-12-20-19(23-17)22
    -15-9-5-2-6-10-15/h1-13H,
    (H,21,24)(H,20,22,23);
    GHIDSWLDHRXNQM-UHFFFAOYSA-N    		 [nH]1cc(c2ccnc(Nc3ccccc3)n2)c(n1)c4ccccc
    4; n2c(c1ccccc1)c(cn2)c3nc(ncc3)Nc4ccccc
    4; c1ccc(cc1)c2c(c[nH]n2)c3ccnc(n3)Nc4cc
    ccc4    		 N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
    9337
    7KX
    ZINC000584905395    		 1 C15 H14 N4 O InChI=1S/C15H14N4O/c1-2-1
    3(20)19-11-5-3-4-10(8-11)
    14-12-6-7-16-15(12)18-9-1
    7-14/h3-9H,2H2,1H3,(H,19,
    20)(H,16,17,18);
    KBXLCIHWXYBYSJ-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)c2ncnc3[nH]ccc23; n2cn
    c(c1cccc(c1)NC(CC)=O)c3c2ncc3; CCC(=O)Nc
    1cccc(c1)c2c3cc[nH]c3ncn2    		 N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide
    9338
    7KY
    CHEMBL3805621
    ZINC000653864117    		 2 C20 H18 Br Cl N2 O4 InChI=1S/C20H18BrClN2O4/c
    1-28-20(27)18-14(19(22)16
    (26)10-15(18)25)6-7-17-23
    -8-9-24(17)11-12-2-4-13(2
    1)5-3-12/h2-5,8-10,25-26H
    ,6-7,11H2,1H3;
    FHDUIAYTJZAXNW-UHFFFAOYSA-N    		 COC(=O)c1c(O)cc(O)c(c1CCc2nccn2Cc3ccc(Br
    )cc3)Cl; COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nc
    cn2Cc3ccc(Br)cc3; COC(=O)c1c(cc(c(c1CCc2
    nccn2Cc3ccc(cc3)Br)Cl)O)O    		 methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate
    9339
    7KZ
    CHEMBL4086403
    ZINC000584905484    		 6 C22 H35 N5 O2 InChI=1S/C22H35N5O2/c1-5-
    6-7-8-11-23-22-25-18-15-2
    0(29-4)19(28-3)14-17(18)2
    1(26-22)24-16-9-12-27(2)1
    3-10-16/h14-16H,5-13H2,1-
    4H3,(H2,23,24,25,26);
    ZYNUWSFRZCRKSN-UHFFFAOYSA-N    		 CCCCCCNc1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc
    3n1; C(CCCC)CNc3nc(NC1CCN(C)CC1)c2cc(c(O
    C)cc2n3)OC; CCCCCCNc1nc2cc(c(cc2c(n1)NC3
    CCN(CC3)C)OC)OC    		 N4-(1-methylpiperidin-4-yl)-N2-hexyl-6,7-dimethoxyquinazoline-2,4-diamine;
    N~2~-hexyl-6,7-dimethoxy-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine
    9340
    7L0
    CHEMBL2059907
    ZINC000084688123    		 1 C14 H13 N5 O3 S InChI=1S/C14H13N5O3S/c1-9
    (20)16-14-17-13-4-3-10(8-
    19(13)18-14)11-5-12(7-15-
    6-11)23(2,21)22/h3-8H,1-2
    H3,(H,16,18,20);
    RCRCKEODQLBHAY-UHFFFAOYSA-N    		 CC(=O)Nc1nc2ccc(cn2n1)c3cc(cnc3)S(=O)(=O
    )C; O=S(=O)(c3cc(c1cn2nc(nc2cc1)NC(=O)C)
    cnc3)C; CC(=O)Nc1nn2cc(ccc2n1)c3cncc(c3)
    [S](C)(=O)=O    		 N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide
    9341
    7L1    		 1 C23 H38 N7 O17 P3 S InChI=1S/C23H38N7O17P3S/c
    1-12(31)51-7-6-25-14(32)4
    -5-26-21(35)18(34)23(2,3)
    9-44-50(41,42)47-49(39,40
    )43-8-13-16(33)17(46-48(3
    6,37)38)22(45-13)30-11-29
    -15-19(24)27-10-28-20(15)
    30/h10-11,13,16-18,22,33-
    34H,4-9H2,1-3H3,(H,25,32)
    (H,26,35)(H,39,40)(H,41,4
    2)(H2,24,27,28)(H2,36,37,
    38)/t13-,16-,17-,18+,22-/
    m1/s1;
    MQSYUKPDTZCOHX-ZSJPKINUSA-N    		 C(COP(OP(OCC1C(O)C(C(O1)n2cnc3c2ncnc3N)O
    P(O)(O)=O)(O)=O)(O)=O)(C)(C)C(C(=O)NCCC(
    NCCSC(C)=O)=O)O; CC(=O)SCCNC(=O)CCNC(=O)
    [C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H
    ]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O
    P(=O)(O)O)O)O; CC(=O)SCCNC(=O)CCNC(=O)[C
    @H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C
    @H]1O[C@H]([C@H](O[P](O)(O)=O)[C@@H]1O)n
    2cnc3c(N)ncnc23; CC(=O)SCCNC(=O)CCNC(=O)
    [CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O[P](O)(O)=O)[CH]1O)n2cnc
    3c(N)ncnc23; CC(=O)SCCNC(=O)CCNC(=O)C(C(
    C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2c
    nc3c2ncnc3N)OP(=O)(O)O)O)O
    9342
    7L2    		 6 C24 H34 N10 O17 P3 S InChI=1S/C24H33N10O17P3S/
    c1-24(2)48-14-9(47-21(15(
    14)49-24)34-7-32(3)11-17(
    34)29-23(26)31-19(11)38)5
    -45-53(41,42)51-54(43,55)
    50-52(39,40)44-4-8-12(35)
    13(36)20(46-8)33-6-27-10-
    16(33)28-22(25)30-18(10)3
    7/h6-9,12-15,20-21,35-36H
    ,4-5H2,1-3H3,(H8-,25,26,2
    8,29,30,31,37,38,39,40,41
    ,42,43,55)/p+1/t8-,9-,12-
    ,13-,14-,15-,20-,21-,54+/
    m1/s1;
    DSKLYZYSTSOTOM-RGGYBXOHSA-O    		 CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3c[n
    +](c4c3N=C(NC4=O)N)C)COP(=O)(O)O[P@](=O)
    (OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5
    )n6cnc7c6NC(=NC7=O)N)O)O)S)C; CC1(OC2C(O
    C(C2O1)n3c[n+](c4c3N=C(NC4=O)N)C)COP(=O)
    (O)OP(=O)(OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6
    NC(=NC7=O)N)O)O)S)C; C[n+]1cn([CH]2O[CH]
    (CO[P](O)(=O)O[P](S)(=O)O[P](O)(=O)OC[CH
    ]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)N=C(N)N
    c45)[CH]6OC(C)(C)O[CH]26)c7N=C(N)NC(=O)c
    17; C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O
    [P@](S)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@
    H](O)[C@@H]3O)n4cnc5C(=O)N=C(N)Nc45)[C@H
    ]6OC(C)(C)O[C@@H]26)c7N=C(N)NC(=O)c17    		 [[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    9343
    7L3    		 8 C13 H18 N4 O4 S3 InChI=1S/C13H18N4O4S3/c1-
    13(2,3)9-5-7-10(8-6-9)24(
    20,21)16-11-17(4)15-12(22
    -11)23(14,18)19/h5-8H,1-4
    H3,(H2,14,18,19)/b16-11-;
    NSQKDLKNBCRMRT-WJDWOHSUSA-N    		 CC(C)(C)c1ccc(cc1)S(=O)(=O)N=C2N(N=C(S2)
    S(=O)(=O)N)C; CC(C)(c1ccc(cc1)S(=O)(=O)\
    N=C2/SC(S(=O)(N)=O)=NN2C)C; CC(C)(C)c1cc
    c(cc1)S(=O)(=O)/N=C\2/N(N=C(S2)S(=O)(=O)
    N)C; CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(
    C)(C)C)[S](N)(=O)=O    		 (5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
    9344
    7L4
    CHEMBL277148
    ZINC000008578607    		 1 C15 H11 N O InChI=1S/C15H11NO/c17-15-
    10-14(11-6-2-1-3-7-11)16-
    13-9-5-4-8-12(13)15/h1-10
    H,(H,16,17);
    JGABMVVOXLQCKZ-UHFFFAOYSA-N    		 Oc1cc(nc2ccccc12)c3ccccc3; c1ccc(cc1)c2c
    c(c3ccccc3n2)O    		 2-PHENYLQUINOLIN-4-OL
    9345
    7L5
    CHEMBL3358117
    ZINC000199939116    		 1 C21 H28 Cl2 F2 N4 O2 S InChI=1S/C21H28Cl2F2N4O2S
    /c1-13-19(14(2)28(3)27-13
    )29(21(24)25)32(30,31)20-
    17(22)11-16(12-18(20)23)6
    -4-5-15-7-9-26-10-8-15/h1
    1-12,15,21,26H,4-10H2,1-3
    H3;
    WZELAXINRXHZED-UHFFFAOYSA-N    		 Clc1cc(cc(Cl)c1S(=O)(=O)N(c2c(n(nc2C)C)C
    )C(F)F)CCCC3CCNCC3; Cn1nc(C)c(N(C(F)F)[S
    ](=O)(=O)c2c(Cl)cc(CCCC3CCNCC3)cc2Cl)c1C
    ; Cc1c(c(n(n1)C)C)N(C(F)F)S(=O)(=O)c2c(c
    c(cc2Cl)CCCC3CCNCC3)Cl    		 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
    9346
    7L6
    CHEMBL571717
    ZINC000036382498    		 4 C20 H29 N5 O3 InChI=1S/C20H29N5O3/c1-24
    -6-4-14(5-7-24)21-19-15-1
    2-17(26-2)18(27-3)13-16(1
    5)22-20(23-19)25-8-10-28-
    11-9-25/h12-14H,4-11H2,1-
    3H3,(H,21,22,23);
    MEVMMQQJOXBSAX-UHFFFAOYSA-N    		 COc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N4CCOC
    C4; CN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N4CCOC
    C4)OC)OC; c12nc(nc(c1cc(c(c2)OC)OC)NC3CC
    N(CC3)C)N4CCOCC4    		 6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine
    9347
    7L7
    CHEMBL4290037    		 1 C13 H9 F N2 O3 S InChI=1S/C13H9FN2O3S/c1-1
    9-13(18)8(6-15)12-16(11(1
    7)7-20-12)10-5-3-2-4-9(10
    )14/h2-5H,7H2,1H3/b12-8-;
    HTTRHNVVYSAQQD-WQLSENKSSA-N    		 COC(=O)C(=C1N(C(=O)CS1)c2ccccc2F)C#N; CO
    C(=O)C(C#N)=C1SCC(=O)N1c2ccccc2F; COC(=O
    )/C(C#N)=C/1SCC(=O)N/1c2ccccc2F; COC(=O)
    /C(=C\1/N(C(=O)CS1)c2ccccc2F)/C#N    		 methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate
    9348
    7L8
    CHEMBL5080840    		 2 C29 H31 F N6 O2 InChI=1S/C29H31FN6O2/c1-3
    5-10-4-6-20(35)16-38-29-3
    3-27-24(28(34-29)36-14-18
    -8-9-19(15-36)32-18)13-31
    -26(25(27)30)23-12-21(37)
    11-17-5-2-3-7-22(17)23/h2
    -3,5,7,11-13,18-20,32,37H
    ,4,6,8-10,14-16H2,1H3/t18
    -,19+,20-/m0/s1;
    DBIWGHBJXDMJBJ-ZCNNSNEGSA-N    		 CN1CCC[CH]1COc2nc(N3C[CH]4CC[CH](C3)N4)c
    5cnc(c(F)c5n2)c6cc(O)cc7ccccc67; CN1CCC[
    C@H]1COc2nc3c(cnc(c3F)c4cc(cc5c4cccc5)O)
    c(n2)N6C[C@H]7CC[C@@H](C6)N7; CN1CCC[C@H
    ]1COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c5cnc(c
    (F)c5n2)c6cc(O)cc7ccccc67; CN1CCCC1COc2n
    c3c(cnc(c3F)c4cc(cc5c4cccc5)O)c(n2)N6CC7
    CCC(C6)N7; CN1CCCC1COc1nc2c(F)c(ncc2c(n1
    )N1CC2CCC(N2)C1)c1cc(O)cc2ccccc21    		 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
    9349
    7L9
    CHEMBL5179455
    ZINC000004044291    		 3 C14 H9 N O6 InChI=1S/C14H9NO6/c16-12(
    17)8-3-1-2-7(4-8)9-5-11(1
    4(20)21)15-6-10(9)13(18)1
    9/h1-6H,(H,16,17)(H,18,19
    )(H,20,21);
    NBVHLJGGHJLTGM-UHFFFAOYSA-N    		 OC(=O)c1cccc(c1)c2cc(ncc2C(O)=O)C(O)=O;
    O=C(O)c1cccc(c1)c2c(cnc(c2)C(O)=O)C(=O)O
    ; c1cc(cc(c1)C(=O)O)c2cc(ncc2C(=O)O)C(=O
    )O    		 4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid
    9350
    7LB
    ZINC000114240338    		 7 C17 H20 N2 O InChI=1S/C17H20N2O/c1-14(
    18-2)7-6-8-15-11-17(13-19
    -12-15)20-16-9-4-3-5-10-1
    6/h3-6,8-14,18H,7H2,1-2H3
    /b8-6+/t14-/m0/s1;
    MVYJEPAEKWWVOZ-OWNNVSBGSA-N    		 C[C@@H](C/C=C/c1cc(cnc1)Oc2ccccc2)NC; CC
    (CC=Cc1cc(cnc1)Oc2ccccc2)NC; CN[CH](C)CC
    =Cc1cncc(Oc2ccccc2)c1; CN[C@@H](C)C/C=C/
    c1cncc(Oc2ccccc2)c1; CNC(C[C@H]=Cc1cncc(
    c1)Oc2ccccc2)C    		 (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine;
    (2S,4E)-N-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine
    9351
    7LD
    CHEMBL263881
    DB04829
    ZINC000096903803    		 11 C20 H25 N3 O InChI=1S/C20H25N3O/c1-4-2
    3(5-2)20(24)14-9-16-15-7-
    6-8-17-19(15)13(11-21-17)
    10-18(16)22(3)12-14/h6-9,
    11,14,18,21H,4-5,10,12H2,
    1-3H3/t14-,18-/m1/s1;
    VAYOSLLFUXYJDT-RDTXWAMCSA-N    		 CCN(CC)C(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2
    =C1)C; CCN(CC)C(=O)[CH]1CN(C)[CH]2Cc3c[n
    H]c4cccc(C2=C1)c34; n1c4cccc2c4c(c1)CC3N
    (CC(C=C23)C(N(CC)CC)=O)C; CCN(CC)C(=O)[C
    @H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C
    ; CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]
    c4cccc(C2=C1)c34    		 (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide;
    Lysergic acid diethylamide
    9352
    7LE    		 4 C20 H32 O4 InChI=1S/C20H32O4/c1-2-3-
    12-15-18(21)19(22)16-13-1
    0-8-6-4-5-7-9-11-14-17-20
    (23)24/h3-4,6-7,9-10,12-1
    3,18-19,21-22H,2,5,8,11,1
    4-17H2,1H3,(H,23,24)/b6-4
    ?,9-7-,12-3-,13-10-/t18-,
    19-/m1/s1;
    BLWCDFIELVFRJY-OWQBLLPTSA-N    		 CCC=CCC(C(CC=CCC=CCC=CCCCC(=O)O)O)O; CCC
    =CC[CH](O)[CH](O)CC=CCC=CCC=CCCCC(O)=O;
    CC/C=C\C[C@H]([C@@H](C/C=C\CC=CC/C=C\CCC
    C(=O)O)O)O; CC\C=C/C[C@@H](O)[C@H](O)C/C
    =C\C\C=C/C\C=C/CCCC(O)=O; [C@H](C\C=C/CC
    (O)C(CC=[C@H]CC)O)=[C@H]C[C@H]=CCCCC(=O)
    O    		 (5Z,8Z,11Z,14R,15R,17Z)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid
    9353
    7LF
    CHEMBL4804072    		 1 C22 H18 F N2 O InChI=1S/C22H18FN2O/c1-16
    -4-6-17(7-5-16)21(26)15-2
    5-14-13-24-12-2-3-20(24)2
    2(25)18-8-10-19(23)11-9-1
    8/h2-14H,15H2,1H3/q+1;
    ZBYPLLMQZPJMEM-UHFFFAOYSA-N    		 [n+]3(c(c1ccc(F)cc1)c2cccn2cc3)CC(=O)c4c
    cc(cc4)C; Cc1ccc(cc1)C(=O)C[n+]2ccn3cccc
    3c2c4ccc(F)cc4; Cc1ccc(cc1)C(=O)C[n+]2cc
    n3cccc3c2c4ccc(cc4)F    		 1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
    9354
    7LG    		 3 C43 H66 F N5 O7 S InChI=1S/C43H66FN5O7S/c1-
    9-11-12-14-22-49(42(53)38
    (28(5)10-2)47-40(52)35-16
    -13-15-21-48(35)8)36(27(3
    )4)25-37(56-30(7)50)41-46
    -34(26-57-41)39(51)45-33(
    23-29(6)43(54)55)24-31-17
    -19-32(44)20-18-31/h17-20
    ,26-29,33,35-38H,9-16,21-
    25H2,1-8H3,(H,45,51)(H,47
    ,52)(H,54,55)/t28-,29-,33
    +,35+,36+,37+,38-/m0/s1;
    SCNOGNXGQISYOG-CKAAVYJWSA-N    		 CCCCCCN([CH](C[CH](OC(C)=O)c1scc(n1)C(=O
    )N[CH](C[CH](C)C(O)=O)Cc2ccc(F)cc2)C(C)C
    )C(=O)[CH](NC(=O)[CH]3CCCCN3C)[CH](C)CC;
    CCCCCCN(C(CC(c1nc(cs1)C(=O)NC(Cc2ccc(cc
    2)F)CC(C)C(=O)O)OC(=O)C)C(C)C)C(=O)C(C(C
    )CC)NC(=O)C3CCCCN3C; CCCCCCN([C@H](C[C@H
    ](c1nc(cs1)C(=O)N[C@@H](Cc2ccc(cc2)F)C[C
    @H](C)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C
    @@H](C)CC)NC(=O)[C@H]3CCCCN3C; CCCCCCN([
    C@H](C[C@@H](OC(C)=O)c1scc(n1)C(=O)N[C@H
    ](C[C@H](C)C(O)=O)Cc2ccc(F)cc2)C(C)C)C(=
    O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC
    9355
    7LH    		 6 C16 H20 O9 InChI=1S/C16H20O9/c17-9-3
    -1-8(5-10(9)18)2-4-13(20)
    25-12-7-16(24,15(22)23)6-
    11(19)14(12)21/h1,3,5,11-
    12,14,17-19,21,24H,2,4,6-
    7H2,(H,22,23)/t11-,12-,14
    +,16-/m1/s1;
    RLGFSACCIOSKQS-UNIGVISCSA-N    		 c1cc(c(cc1CCC(=O)OC2CC(CC(C2O)O)(C(=O)O)
    O)O)O; O[CH]1C[C](O)(C[CH](OC(=O)CCc2ccc
    (O)c(O)c2)[CH]1O)C(O)=O; O[C@@H]1C[C@@](
    O)(C[C@@H](OC(=O)CCc2ccc(O)c(O)c2)[C@H]1
    O)C(O)=O; c1cc(c(cc1CCC(=O)O[C@@H]2C[C@]
    (C[C@H]([C@@H]2O)O)(C(=O)O)O)O)O    		 (1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid
    9356
    7LI
    CHEMBL2048871
    ZINC000084670254    		 1 C18 H23 N3 O3 S InChI=1S/C18H23N3O3S/c1-1
    1(2)24-14-7-3-5-12(9-15-1
    7(22)20-18(23)25-15)16(14
    )21-8-4-6-13(19)10-21/h3,
    5,7,9,11,13H,4,6,8,10,19H
    2,1-2H3,(H,20,22,23)/b15-
    9-/t13-/m1/s1;
    ULMRMVZQMKZWKJ-MLJKTZRHSA-N    		 CC(C)Oc1cccc(C=C2SC(=O)NC2=O)c1N3CCC[CH]
    (N)C3; CC(C)Oc1cccc(\C=C2/SC(=O)NC2=O)c1
    N3CCC[C@@H](N)C3; O=C1C(\SC(=O)N1)=C\c2c
    ccc(OC(C)C)c2N3CCCC(N)C3; CC(C)Oc1cccc(c
    1[N@]2CCC[C@H](C2)N)/C=C\3/C(=O)NC(=O)S3
    ; CC(C)Oc1cccc(c1N2CCCC(C2)N)C=C3C(=O)NC
    (=O)S3    		 (5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione
    9357
    7LK
    CHEMBL4094627    		 1 C19 H19 N5 InChI=1S/C19H19N5/c1-23-1
    8(12-17-15(13-20)6-7-22-1
    9(17)23)14-2-4-16(5-3-14)
    24-10-8-21-9-11-24/h2-7,1
    2,21H,8-11H2,1H3;
    UAVOZSIHGYSYEZ-UHFFFAOYSA-N    		 Cn1c(cc2c1nccc2C#N)c3ccc(cc3)N4CCNCC4; C
    n1c(cc2c(ccnc12)C#N)c3ccc(cc3)N4CCNCC4;
    c1cnc2c(c1C#N)cc(n2C)c3ccc(cc3)N4CCNCC4    		 1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
    9358
    7LL
    ZINC000027500599    		 1 C18 H14 N2 O3 InChI=1S/C18H14N2O3/c21-1
    6-8-4-3-7-14(16)18(23)20-
    19-11-15-13-6-2-1-5-12(13
    )9-10-17(15)22/h1-11,21-2
    2H,(H,20,23)/b19-11-;
    ZZSJOLDICPVVAV-ODLFYWEKSA-N    		 Oc1ccccc1C(=O)N\N=C/c2c(O)ccc3ccccc23; O
    c1ccccc1C(=O)NN=Cc2c(O)ccc3ccccc23; c3(C
    (=O)NN=[C@H]c1c(O)ccc2c1cccc2)ccccc3O; c
    1ccc2c(c1)ccc(c2/C=N\NC(=O)c3ccccc3O)O;
    c1ccc2c(c1)ccc(c2C=NNC(=O)c3ccccc3O)O    		 2-hydroxy-N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylidene]benzohydrazide
    9359
    7LM    		 3 C36 H63 N O9 InChI=1S/C36H63NO9/c1-2-3
    -4-11-19-24-31(40)37-28(2
    6-45-36-35(44)34(43)33(42
    )30(25-38)46-36)32(41)29(
    39)23-18-13-10-8-6-5-7-9-
    12-15-20-27-21-16-14-17-2
    2-27/h14,16-17,21-22,28-3
    0,32-36,38-39,41-44H,2-13
    ,15,18-20,23-26H2,1H3,(H,
    37,40)/t28-,29+,30+,32-,3
    3-,34-,35+,36-/m0/s1;
    YDGPBAWHWVHKQP-QNAIHFNASA-N    		 CCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O
    )[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCC
    Cc2ccccc2; CCCCCCCC(=O)N[C@@H](CO[C@H]1O
    [C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O
    )[C@H](O)CCCCCCCCCCCCc2ccccc2; CCCCCCCC(
    =O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCC
    CCCCCCc2ccccc2)O)O; CCCCCCCC(=O)N[C@@H](
    CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)
    O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCc2ccccc2
    )O)O; C1(OC(C(O)C(C1O)O)OCC(NC(CCCCCCC)=
    O)C(O)C(O)CCCCCCCCCCCCc2ccccc2)CO    		 N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxy-16-phenylhexadecan-2-yl]octanamide
    9360
    7LN
    CHEMBL3325610
    ZINC000098208576    		 5 C27 H29 N5 O2 S2 InChI=1S/C27H29N5O2S2/c28
    -15-23(34-17-20-6-2-8-22(
    14-20)32-27(30)25-10-4-12
    -36-25)18-33-16-19-5-1-7-
    21(13-19)31-26(29)24-9-3-
    11-35-24/h1-14,23H,15-18,
    28H2,(H2,29,31)(H2,30,32)
    /t23-/m0/s1;
    KEUPBLDQGUHFOB-QHCPKHFHSA-N    		 NC[CH](COCc1cccc(c1)N=C(N)c2sccc2)OCc3cc
    cc(NC(=N)c4sccc4)c3; N(/c1cc(ccc1)COCC(O
    Cc3cccc(NC(=[N@H])c2sccc2)c3)CN)=C(\N)c4
    sccc4; c1cc(cc(c1)NC(=N)c2cccs2)COC(CN)C
    OCc3cccc(c3)N=C(c4cccs4)N; c1cc(cc(c1)NC
    (=N)c2cccs2)CO[C@@H](CN)COCc3cccc(c3)/N=
    C(\c4cccs4)/N; NC[C@@H](COCc1cccc(c1)N=C
    (N)c2sccc2)OCc3cccc(NC(=N)c4sccc4)c3    		 N,N''-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide
    9361
    7LO    		 3 C22 H32 N10 O17 P3 Se InChI=1S/C22H31N10O17P3Se
    /c1-30-6-32(16-10(30)18(3
    7)29-22(24)27-16)20-14(43
    -2)12(34)8(47-20)4-45-51(
    40,41)49-52(42,53)48-50(3
    8,39)44-3-7-11(33)13(35)1
    9(46-7)31-5-25-9-15(31)26
    -21(23)28-17(9)36/h5-8,11
    -14,19-20,33-35H,3-4H2,1-
    2H3,(H8-,23,24,26,27,28,2
    9,36,37,38,39,40,41,42,53
    )/p+1/t7-,8-,11-,12-,13-,
    14-,19-,20-,52+/m1/s1;
    LVNVABJMRYMPGM-DCILJVRDSA-O    		 CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P]([SeH
    ])(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH
    ]2O)n3cnc4C(=O)NC(=Nc34)N)O[CH]1n5c[n+](
    C)c6c(O)nc(N)nc56; C[n+]1cn(c2c1c(nc(n2)
    N)O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)O[P@](=O)(OP(=O)(O)OC[C@@H]4[C@H]([C@
    H](C(O4)n5cnc6c5N=C(NC6=O)N)O)O)[SeH])O)
    OC; CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(=O)
    O[P@]([SeH])(=O)O[P](O)(=O)OC[C@H]2O[C@H
    ]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N
    )O[C@H]1n5c[n+](C)c6c(O)nc(N)nc56; C[n+]
    1cn(c2c1c(nc(n2)N)O)C3C(C(C(O3)COP(=O)(O
    )OP(=O)(OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=
    C(NC6=O)N)O)O)[SeH])O)OC    		 [[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-selanyl-phosphoryl] [(2~{R},3~{S},4~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    9362
    7LP    		 4 C34 H58 N2 O10 InChI=1S/C34H58N2O10/c1-2
    -3-4-5-12-19-29(40)36-25(
    23-45-34-33(44)32(43)31(4
    2)27(22-37)46-34)30(41)26
    (38)18-14-20-28(39)35-21-
    13-7-6-9-15-24-16-10-8-11
    -17-24/h8,10-11,16-17,25-
    27,30-34,37-38,41-44H,2-7
    ,9,12-15,18-23H2,1H3,(H,3
    5,39)(H,36,40)/t25-,26+,2
    7+,30-,31-,32-,33+,34-/m0
    /s1;
    GAPCJLRKOKSZTA-RMRXMYJTSA-N    		 CCCCCCCC(=O)NC(CO[C@@H]1[C@@H]([C@H]([C@
    H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(
    =O)NCCCCCCc2ccccc2)O)O; CCCCCCCC(=O)NC(C
    OC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCC
    CCc2ccccc2)O)O; CCCCCCCC(=O)N[C@@H](CO[C
    @H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C
    @H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2; C
    CCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCC
    CCCc2ccccc2; C(CCCCC)CC(=O)NC(COC1OC(C(O
    )C(O)C1O)CO)C(C(CCCC(=O)NCCCCCCc2ccccc2)
    O)O    		 (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylhexyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide
    9363
    7LQ    		 1 C7 H12 O3 InChI=1S/C7H12O3/c8-4-5-2
    -1-3-6(9)7(5)10/h1,3,5-10
    H,2,4H2/t5-,6-,7-/m1/s1;
    JIULRVIFQNXLCR-FSDSQADBSA-N    		 OC[C@H]1CC=C[C@@H](O)[C@@H]1O; C1C=C[C@H
    ]([C@@H]([C@H]1CO)O)O; OC[CH]1CC=C[CH](O
    )[CH]1O; C1C=CC(C(C1CO)O)O    		 (1~{R},2~{R},6~{R})-6-(hydroxymethyl)cyclohex-3-ene-1,2-diol
    9364
    7LR    		 1 C18 H19 Cl N6 O4 S InChI=1S/C18H19ClN6O4S/c1
    -30(28,29)25(9-16(20)26)1
    3-5-10(4-11(19)7-13)6-17(
    27)22-12-2-3-14-15(8-12)2
    4-18(21)23-14/h2-5,7-8H,6
    ,9H2,1H3,(H2,20,26)(H,22,
    27)(H3,21,23,24);
    YEZPHSBANAZNOO-UHFFFAOYSA-N    		 C[S](=O)(=O)N(CC(N)=O)c1cc(Cl)cc(CC(=O)N
    c2ccc3nc(N)[nH]c3c2)c1; CS(=O)(=O)N(CC(=
    O)N)c1cc(cc(c1)Cl)CC(=O)Nc2ccc3c(c2)[nH]
    c(n3)N    		 N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide
    9365
    7LS    		 1 C23 H22 N4 O7 InChI=1S/C23H22N4O7/c28-1
    0-16-19(30)20(31)21(32)22
    (34-16)27-8-7-17(26-23(27
    )33)24-11-5-6-15-13(9-11)
    18(29)12-3-1-2-4-14(12)25
    -15/h1-9,16,19-22,28,30-3
    2H,10H2,(H,25,29)(H,24,26
    ,33)/t16-,19-,20+,21-,22-
    /m1/s1;
    GFASNZAXNSUSSV-RECXWPGBSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O
    )N2C=CC(=NC2=O)Nc3ccc4Nc5ccccc5C(=O)c4c3
    ; OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=
    CC(=NC2=O)Nc3ccc4Nc5ccccc5C(=O)c4c3; c1c
    cc2c(c1)C(=O)c3cc(ccc3N2)NC4=NC(=O)N(C=C
    4)C5C(C(C(C(O5)CO)O)O)O; c1ccc2c(c1)C(=O
    )c3cc(ccc3N2)NC4=NC(=O)N(C=C4)[C@H]5[C@@
    H]([C@H]([C@@H]([C@H](O5)CO)O)O)O    		 2-[[1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-10~{H}-acridin-9-one
    9366
    7LT
    CHEMBL5282328
    ZINC000584905422    		 1 C44 H49 Cl2 N5 O4 InChI=1S/C44H49Cl2N5O4/c1
    -50-23-7-22-47-36(25-31-1
    3-18-35(45)19-14-31)27-41
    (52)49-39-21-17-33-10-5-6
    -11-40(33)51(44(39)55)29-
    42(53)48-37(28-43(50)54)2
    6-32-15-20-38(46)34(24-32
    )16-12-30-8-3-2-4-9-30/h2
    -6,8-11,13-15,18-20,24,36
    -37,39,47H,7,12,16-17,21-
    23,25-29H2,1H3,(H,48,53)(
    H,49,52)/t36-,37+,39-/m0/
    s1;
    OWZLWLCCVAZXNM-UIJXAYEMSA-N    		 CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3N(C2
    =O)CC(=O)N[C@@H](CC1=O)Cc4ccc(c(c4)CCc5c
    cccc5)Cl)Cc6ccc(cc6)Cl; CN1CCCN[C@H](CC(
    =O)N[C@H]2CCc3ccccc3[N@@](CC(=O)N[C@@H](
    CC1=O)Cc4ccc(Cl)c(CCc5ccccc5)c4)C2=O)Cc6
    ccc(Cl)cc6; CN1CCCNC(CC(=O)NC2CCc3ccccc3
    N(C2=O)CC(=O)NC(CC1=O)Cc4ccc(c(c4)CCc5cc
    ccc5)Cl)Cc6ccc(cc6)Cl; CN1CCCN[CH](CC(=O
    )N[CH]2CCc3ccccc3[N](CC(=O)N[CH](CC1=O)C
    c4ccc(Cl)c(CCc5ccccc5)c4)C2=O)Cc6ccc(Cl)
    cc6    		 (5~{R},13~{S},17~{S})-5-[[4-chloranyl-3-(2-phenylethyl)phenyl]methyl]-13-[(4-chlorophenyl)methyl]-8-methyl-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20(25),21,23-triene-3,7,15,26-tetrone
    9367
    7LU
    ZINC000584905423    		 2 C15 H9 Cl O5 InChI=1S/C15H9ClO5/c16-8-
    4-11(19)15-12(20)6-13(21-
    14(15)5-8)7-1-2-9(17)10(1
    8)3-7/h1-6,17-19H;
    OYAMKEPRYMXRQW-UHFFFAOYSA-N    		 Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(Cl)cc3O2;
    c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)Cl)O)O)O    		 2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one
    9368
    7LV    		 1 C26 H29 Cl2 N5 O2 InChI=1S/C26H29Cl2N5O2/c1
    -31(2)13-15-4-6-18(7-5-15
    )33-24-17(14-32(3)26(33)3
    5)12-29-22-9-8-21(30-23(2
    2)24)16-10-19(27)25(34)20
    (28)11-16/h8-12,15,18,34H
    ,4-7,13-14H2,1-3H3/t15-,1
    8-;
    HHDFQGMZNYJMHI-RZDIXWSQSA-N    		 CN(C)C[C@H]1CC[C@@H](CC1)N2C(=O)N(C)Cc3c
    nc4ccc(nc4c23)c5cc(Cl)c(O)c(Cl)c5; CN1Cc
    2cnc3ccc(nc3c2N(C1=O)C4CCC(CC4)CN(C)C)c5
    cc(c(c(c5)Cl)O)Cl; CN(C)C[CH]1CC[CH](CC1
    )N2C(=O)N(C)Cc3cnc4ccc(nc4c23)c5cc(Cl)c(
    O)c(Cl)c5; CN(CC1CCC(CC1)N5c4c3nc(c2cc(c
    (O)c(Cl)c2)Cl)ccc3ncc4CN(C5=O)C)C    		 9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3-methyl-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2(1H)-one
    9369
    7LW
    CHEMBL5282122
    ZINC000584905363    		 1 C37 H43 Cl2 N5 O6 S InChI=1S/C37H43Cl2N5O6S/c
    1-43-17-5-16-40-27(18-24-
    8-12-29(13-9-24)51(2,49)5
    0)21-34(45)42-32-15-11-26
    -6-3-4-7-33(26)44(37(32)4
    8)23-35(46)41-28(22-36(43
    )47)19-25-10-14-30(38)31(
    39)20-25/h3-4,6-10,12-14,
    20,27-28,32,40H,5,11,15-1
    9,21-23H2,1-2H3,(H,41,46)
    (H,42,45)/t27-,28+,32-/m0
    /s1;
    FBRYDBXOEZYXPV-NGKQEFFVSA-N    		 CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3N(C2
    =O)CC(=O)N[C@@H](CC1=O)Cc4ccc(c(c4)Cl)Cl
    )Cc5ccc(cc5)S(=O)(=O)C; CN1CCCN[C@H](CC(
    =O)N[C@H]2CCc3ccccc3[N@@](CC(=O)N[C@@H](
    CC1=O)Cc4ccc(Cl)c(Cl)c4)C2=O)Cc5ccc(cc5)
    [S](C)(=O)=O; CN1CCCNC(CC(=O)NC2CCc3cccc
    c3N(C2=O)CC(=O)NC(CC1=O)Cc4ccc(c(c4)Cl)C
    l)Cc5ccc(cc5)S(=O)(=O)C; CN1CCCN[CH](CC(
    =O)N[CH]2CCc3ccccc3[N](CC(=O)N[CH](CC1=O
    )Cc4ccc(Cl)c(Cl)c4)C2=O)Cc5ccc(cc5)[S](C
    )(=O)=O    		 (5~{R},13~{S},17~{S})-5-[(3,4-dichlorophenyl)methyl]-8-methyl-13-[(4-methylsulfonylphenyl)methyl]-1,4,8,12,16-pentazatricyclo[15.8.1.0^{20,25}]hexacosa-20,22,24-triene-3,7,15,26-tetrone
    9370
    7LX    		 1 C20 H20 N2 O4 InChI=1S/C20H20N2O4/c1-3-
    26-17-7-5-14(11-18(17)25-
    2)19(20(23)24)22-16-6-4-1
    5-12-21-9-8-13(15)10-16/h
    4-12,19,22H,3H2,1-2H3,(H,
    23,24)/t19-/m1/s1;
    IHYCOARTGIZNKD-LJQANCHMSA-N    		 CCOc1ccc(cc1OC)[C@H](C(=O)O)Nc2ccc3cnccc
    3c2; CCOc1ccc(cc1OC)C(C(=O)O)Nc2ccc3cncc
    c3c2; CCOc1ccc(cc1OC)[CH](Nc2ccc3cnccc3c
    2)C(O)=O; CCOc1ccc(cc1OC)[C@@H](Nc2ccc3c
    nccc3c2)C(O)=O    		 (2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid;
    2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid
    9371
    7LY    		 2 C27 H26 N4 O2 InChI=1S/C27H26N4O2/c32-2
    7(31-24-8-6-20-10-12-28-1
    3-11-22(20)14-24)25-9-7-2
    1(23-16-29-30-17-23)15-26
    (25)33-18-19-4-2-1-3-5-19
    /h1-9,14-17,28H,10-13,18H
    2,(H,29,30)(H,31,32);
    CZXJXUACNMVIHE-UHFFFAOYSA-N    		 c5(NC(c3ccc(c1cnnc1)cc3OCc2ccccc2)=O)ccc
    4c(CCNCC4)c5; O=C(Nc1ccc2CCNCCc2c1)c3ccc
    (cc3OCc4ccccc4)c5c[nH]nc5; c1ccc(cc1)COc
    2cc(ccc2C(=O)Nc3ccc4c(c3)CCNCC4)c5c[nH]n
    c5    		 2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
    9372
    7LZ
    CHEMBL226880
    ZINC000014293566    		 2 C32 H52 O6 InChI=1S/C32H52O6/c1-8-9-
    12-24(5)32-26(7)28(34)18-
    15-21(2)19-25(6)31(37)23(
    4)16-17-27(33)20-29(35)22
    (3)13-10-11-14-30(36)38-3
    2/h8-14,16-17,21-29,31-35
    ,37H,1,15,18-20H2,2-7H3/b
    12-9-,13-10+,14-11-,17-16
    -/t21-,22+,23-,24-,25-,26
    -,27+,28+,29-,31-,32-/m0/
    s1;
    OFPZNTXZCGKCMU-VXBOPZJTSA-N    		 C[C@H]1CC[C@H]([C@@H]([C@@H](OC(=O)/C=C\
    C=C\[C@H]([C@H](C[C@@H](/C=C\[C@@H]([C@@
    H]([C@H](C1)C)O)C)O)O)C)[C@@H](C)/C=C\C=
    C)C)O; C[C@H]1CC[C@@H](O)[C@H](C)[C@@H](
    OC(=O)\C=C/C=C/[C@@H](C)[C@@H](O)C[C@H](
    O)\C=C/[C@H](C)[C@H](O)[C@@H](C)C1)[C@@H
    ](C)\C=C/C=C; CC1CCC(C(C(OC(=O)C=CC=CC(C
    (CC(C=CC(C(C(C1)C)O)C)O)O)C)C(C)C=CC=C)C
    )O; C[CH]1CC[CH](O)[CH](C)[CH](OC(=O)C=C
    C=C[CH](C)[CH](O)C[CH](O)C=C[CH](C)[CH](
    O)[CH](C)C1)[CH](C)C=CC=C
    9373
    7M0
    ZINC000005286147    		 7 C6 H3 Br2 N3 InChI=1S/C6H3Br2N3/c7-3-1
    -5-6(2-4(3)8)10-11-9-5/h1
    -2H,(H,9,10,11);
    DULRVLLMOREPRG-UHFFFAOYSA-N    		 c1c2c(cc(c1Br)Br)nn[nH]2; Brc1cc2[nH]nnc
    2cc1Br    		 5,6-DIBROMOBENZOTRIAZOLE;
    DIBROMO-2-BENZOTRIAZOLE
    9374
    7M1
    ZINC000584905417    		 2 C24 H18 O5 S InChI=1S/C24H18O5S/c25-19
    -10-6-17(7-11-19)23-15-14
    -22(16-24(23)18-8-12-20(2
    6)13-9-18)30(27,28)29-21-
    4-2-1-3-5-21/h1-16,25-26H;
    OBWTWQODGLXVRA-UHFFFAOYSA-N    		 c1ccc(cc1)OS(=O)(=O)c2ccc(c(c2)c3ccc(cc3
    )O)c4ccc(cc4)O; Oc1ccc(cc1)c3cc(S(=O)(=O
    )Oc2ccccc2)ccc3c4ccc(cc4)O; Oc1ccc(cc1)c
    2ccc(cc2c3ccc(O)cc3)[S](=O)(=O)Oc4ccccc4    		 phenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate
    9375
    7M2
    ZINC000000138103    		 2 C16 H13 N3 InChI=1S/C16H13N3/c1-2-7-
    14-13(6-1)18-16(12-5-3-9-
    17-11-12)15-8-4-10-19(14)
    15/h1-11,16,18H/t16-/m1/s
    1;
    BSOBGTYXYGHUTD-MRXNPFEDSA-N    		 N1[C@H](c2cccnc2)c3cccn3c4ccccc14; N1[CH
    ](c2cccnc2)c3cccn3c4ccccc14; c1ccc-2c(c1
    )N[C@@H](c3n2ccc3)c4cccnc4; c1ccc-2c(c1)
    NC(c3n2ccc3)c4cccnc4    		 (4~{R})-4-pyridin-3-yl-4,5-dihydropyrrolo[1,2-a]quinoxaline
    9376
    7M3
    CHEMBL3736585
    ZINC000263620805    		 4 C19 H21 N3 O InChI=1S/C19H21N3O/c1-22(
    2)12-14-4-3-5-17(10-14)23
    -13-15-6-7-16-8-9-19(20)2
    1-18(16)11-15/h3-11H,12-1
    3H2,1-2H3,(H2,20,21);
    NTASSNARMLLQTN-UHFFFAOYSA-N    		 CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1; CN(
    C)Cc1cccc(c1)OCc2ccc3ccc(nc3c2)N    		 7-[[3-[(dimethylamino)methyl]phenoxy]methyl]quinolin-2-amine
    9377
    7M4    		 2 C30 H27 Br O7 S InChI=1S/C30H27BrO7S/c31-
    22-12-16-24(17-13-22)38-3
    9(35,36)26-18-25-28(20-10
    -14-23(32)15-11-20)29(30(
    26)37-25)21-8-6-19(7-9-21
    )4-2-1-3-5-27(33)34/h2,4,
    6-17,25-26,30,32H,1,3,5,1
    8H2,(H,33,34)/t25-,26-,30
    +/m0/s1;
    ONWQWJZTSQBLEH-BRWNIOCJSA-N    		 c1cc(ccc1C=CCCCC(=O)O)C2=C(C3CC(C2O3)S(=
    O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)O; OC(=O)C
    CCC=Cc1ccc(cc1)C2=C([CH]3C[CH]([CH]2O3)[
    S](=O)(=O)Oc4ccc(Br)cc4)c5ccc(O)cc5; c1c
    c(ccc1C=CCCCC(=O)O)C2=C([C@@H]3C[C@@H]([
    C@H]2O3)S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5
    )O; OC(=O)CCCC=Cc1ccc(cc1)C2=C([C@@H]3C[
    C@@H]([C@H]2O3)[S](=O)(=O)Oc4ccc(Br)cc4)
    c5ccc(O)cc5; C2(=C(c1ccc(cc1)O)C3CC(C2O3
    )S(=O)(=O)Oc4ccc(cc4)Br)c5ccc(cc5)[C@H]=
    CCCCC(=O)O    		 6-{4-[(1S,4S,6S)-6-[(4-bromophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid
    9378
    7M5
    CHEMBL3823966
    ZINC000203385475    		 2 C16 H11 N3 InChI=1S/C16H11N3/c1-2-7-
    14-13(6-1)18-16(12-5-3-9-
    17-11-12)15-8-4-10-19(14)
    15/h1-11H;
    YYLFSLFSCWVKLI-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(c3n2ccc3)c4cccnc4; c1ccc2n
    3cccc3c(nc2c1)c4cccnc4    		 4-pyridin-3-ylpyrrolo[1,2-a]quinoxaline
    9379
    7M6
    CHEMBL581906
    ZINC000038314296    		 12 C9 H10 Cl F N2 O2 S InChI=1S/C9H10ClFN2O2S/c1
    0-7-1-2-8-9(5-7)16(14,15)
    12-6-13(8)4-3-11/h1-2,5,1
    2H,3-4,6H2;
    PDYLKRWZXXTAQJ-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)S(=O)(=O)NCN2CCF; FCCN1CN[S
    ](=O)(=O)c2cc(Cl)ccc12    		 7-chloro-4-(2-fluoroethyl)-2,3-dihydro-1,2,4-benzothiadiazine 1,1-dioxide
    9380
    7M7
    ZINC000584905443    		 2 C24 H17 Br O5 S InChI=1S/C24H17BrO5S/c25-
    18-5-11-21(12-6-18)30-31(
    28,29)22-13-14-23(16-1-7-
    19(26)8-2-16)24(15-22)17-
    3-9-20(27)10-4-17/h1-15,2
    6-27H;
    TXLBJIUVIDPKOC-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(cc2c3ccc(cc3)O)S(=O)(=O)O
    c4ccc(cc4)Br)O; Oc1ccc(cc1)c3cc(S(=O)(=O
    )Oc2ccc(cc2)Br)ccc3c4ccc(cc4)O; Oc1ccc(c
    c1)c2ccc(cc2c3ccc(O)cc3)[S](=O)(=O)Oc4cc
    c(Br)cc4    		 4-bromophenyl 4,4''-dihydroxy-[1,1':2',1''-terphenyl]-4'-sulfonate
    9381
    7M8
    CHEMBL4086276
    ZINC000585091606    		 1 C25 H23 N3 O4 InChI=1S/C25H23N3O4/c1-14
    -12-20-21(27(3)25(32)26(2
    0)2)13-19(14)28-23(30)17-
    8-4-7-16-15(6-5-11-29)9-1
    0-18(22(16)17)24(28)31/h4
    ,7-10,12-13,29H,5-6,11H2,
    1-3H3;
    OFWWWKWUCDUISA-UHFFFAOYSA-N    		 CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5c(CCCO)cc
    c(C3=O)c45)c(C)cc12; Cc1cc2c(cc1N3C(=O)c
    4cccc5c4c(ccc5CCCO)C3=O)N(C(=O)N2C)C    		 6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
    9382
    7M9
    ZINC000584905388    		 1 C21 H14 N2 O InChI=1S/C21H14N2O/c24-19
    -12-11-14-6-1-2-7-15(14)2
    0(19)21-18-10-5-13-23(18)
    17-9-4-3-8-16(17)22-21/h1
    -13,24H;
    IESKGGHNIDBTKX-UHFFFAOYSA-N    		 c1ccc2c(c1)ccc(c2c3c4cccn4c5ccccc5n3)O;
    Oc1ccc2ccccc2c1c3nc4ccccc4n5cccc35    		 1-pyrrolo[1,2-a]quinoxalin-4-ylnaphthalen-2-ol
    9383
    7MA
    CHEMBL2385132
    ZINC000095617557    		 5 C23 H26 N4 O4 S InChI=1S/C23H26N4O4S/c1-4
    -26(16-19-9-7-13-24-14-19
    )23(28)17-27(20-11-12-22(
    31-3)25-15-20)32(29,30)21
    -10-6-5-8-18(21)2/h5-15H,
    4,16-17H2,1-3H3;
    KJPHTXTWFHVJIG-UHFFFAOYSA-N    		 CCN(Cc1cccnc1)C(=O)CN(c2ccc(nc2)OC)S(=O)
    (=O)c3ccccc3C; CCN(Cc1cccnc1)C(=O)CN(c2c
    cc(OC)nc2)[S](=O)(=O)c3ccccc3C    		 N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide
    9384
    7MB
    CHEMBL1096256    		 0 C12 H13 Br N4 O3 InChI=1S/C12H13BrN4O3/c1-
    16-11(19)15-9-8-6(4-12(9,
    16)20)17-5(10(18)14-8)2-3
    -7(17)13/h2-3,6,8-9,20H,4
    H2,1H3,(H,14,18)(H,15,19)
    /t6-,8-,9+,12+/m1/s1;
    MPASKXAEPUAMBS-WJOUQXRDSA-N    		 CN1C(=O)NC2C1(CC3C2NC(=O)c4n3c(cc4)Br)O;
    CN1C(=O)N[C@@H]2[C@]1(C[C@@H]3[C@H]2NC(
    =O)c4n3c(cc4)Br)O; CN1C(=O)N[CH]2[CH]3NC
    (=O)c4ccc(Br)n4[CH]3C[C]12O; CN1C(=O)N[C
    @H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@
    ]12O    		 Agelastatin A
    9385
    7MC
    ZINC000066166072    		 2 C19 H29 N8 O10 P InChI=1S/C19H29N8O10P/c1-
    9(28)25-10(5-12(29)30)18(
    33)26-38(34,35-4-2-3-20)3
    6-6-11-14(31)15(32)19(37-
    11)27-8-24-13-16(21)22-7-
    23-17(13)27/h7-8,10-11,14
    -15,19,31-32H,2-6,20H2,1H
    3,(H,25,28)(H,29,30)(H2,2
    1,22,23)(H,26,33,34)/t10-
    ,11+,14+,15+,19+,38+/m0/s
    1;
    VQAWDXQIQSFFEO-HRINIYQMSA-N    		 CC(=O)N[C@@H](CC(=O)O)C(=O)N[P@@](=O)(OC
    CCN)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc
    3c2ncnc3N)O)O; CC(=O)NC(CC(=O)O)C(=O)NP(
    =O)(OCCCN)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)
    O; CC(=O)N[CH](CC(O)=O)C(=O)N[P](=O)(OCC
    CN)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)
    ncnc23; CC(=O)N[C@@H](CC(O)=O)C(=O)N[P@@
    ](=O)(OCCCN)OC[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O)n2cnc3c(N)ncnc23; O=C(O)CC(NC(=O)C)C
    (=O)NP(=O)(OCCCN)OCC3OC(n2cnc1c(ncnc12)N
    )C(O)C3O    		 5'-O-[(R)-[(N-acetyl-L-alpha-aspartyl)amino](3-aminopropoxy)phosphoryl]adenosine
    9386
    7MD
    ZINC000064633979    		 2 C17 H27 N8 O9 P InChI=1S/C17H27N8O9P/c18-
    2-1-3-32-35(31,24-16(30)8
    (19)4-10(26)27)33-5-9-12(
    28)13(29)17(34-9)25-7-23-
    11-14(20)21-6-22-15(11)25
    /h6-9,12-13,17,28-29H,1-5
    ,18-19H2,(H,26,27)(H2,20,
    21,22)(H,24,30,31)/t8-,9+
    ,12+,13+,17+,35+/m0/s1;
    CBRVFFLBHDTTIM-FGNORGMNSA-N    		 O=C(O)CC(N)C(=O)NP(=O)(OCCCN)OCC3OC(n2cn
    c1c(ncnc12)N)C(O)C3O; NCCCO[P](=O)(NC(=O
    )[CH](N)CC(O)=O)OC[CH]1O[CH]([CH](O)[CH]
    1O)n2cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)[
    C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(
    NC(=O)[C@H](CC(=O)O)N)OCCCN)O)O)N; NCCCO
    [P@](=O)(NC(=O)[C@@H](N)CC(O)=O)OC[C@H]1
    O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
    ; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(N
    C(=O)C(CC(=O)O)N)OCCCN)O)O)N    		 5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine
    9387
    7ME    		 1 C9 H14 N4 InChI=1S/C9H14N4/c1-5-2-3
    -6-7(4-5)12-9(11)13-8(6)1
    0/h5H,2-4H2,1H3,(H4,10,11
    ,12,13)/t5-/m0/s1;
    GXOHKQZNOVLQOK-YFKPBYRVSA-N    		 C[C@H]1CCc2c(nc(nc2N)N)C1; C[C@H]1CCc2c(
    N)nc(N)nc2C1; CC1CCc2c(nc(nc2N)N)C1; C[C
    H]1CCc2c(N)nc(N)nc2C1; n1c2c(c(nc1N)N)CC
    C(C2)C    		 (7S)-7-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
    9388
    7MF    		 2 C17 H19 Br N O2 InChI=1S/C17H18BrNO2/c18-
    15-8-6-12(11-4-2-1-3-5-11
    )14-10-17(20,21)16(19)9-7
    -13(14)15/h1-6,8,16,20-21
    H,7,9-10,19H2/p+1/t16-/m0
    /s1;
    YMWOHZAVFJCVSC-INIZCTEOSA-O    		 c1ccc(cc1)c2ccc(c3c2CC([C@H](CC3)[NH3+])
    (O)O)Br; c1ccc(cc1)c2ccc(c3c2CC(C(CC3)[N
    H3+])(O)O)Br; [NH3+][C@H]1CCc2c(Br)ccc(c
    2CC1(O)O)c3ccccc3; [NH3+][CH]1CCc2c(Br)c
    cc(c2CC1(O)O)c3ccccc3    		 [(7~{S})-1-bromanyl-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
    9389
    7MG
    DB04259
    ZINC000013543160    		 6 C11 H18 N5 O8 P InChI=1S/C11H18N5O8P/c1-1
    5-3-16(8-5(15)9(19)14-11(
    12)13-8)10-7(18)6(17)4(24
    -10)2-23-25(20,21)22/h4,6
    -7,10,17-18H,2-3H2,1H3,(H
    2,20,21,22)(H3,12,13,14,1
    9)/t4-,6-,7-,10-/m1/s1;
    ZMWJGXGSWZFZPJ-KQYNXXCUSA-N    		 CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C
    @@H]([C@H](O3)COP(=O)(O)O)O)O; CN1CN([CH
    ]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C3=C
    1C(=O)NC(=N3)N; CN1CN(C2=C1C(=O)NC(=N2)N
    )C3C(C(C(O3)COP(=O)(O)O)O)O; CN1CN([C@@H
    ]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)
    C3=C1C(=O)NC(=N3)N; O=C1C=2N(CN(C=2N=C(N
    )N1)C3OC(C(O)C3O)COP(=O)(O)O)C    		 7N-METHYL-8-HYDROGUANOSINE-5'-MONOPHOSPHATE
    9390
    7MH
    CHEMBL3326433
    ZINC000034016800    		 1 C7 H9 N O S InChI=1S/C7H9NOS/c1-5-3-6
    (2)8(9)7(10)4-5/h3-4,9H,1
    -2H3;
    OZNBIIYHOPDSLX-UHFFFAOYSA-N    		 S=C1C=C(C=C(N1O)C)C; CC1=CC(=S)N(C(=C1)C
    )O; CC1=CC(=S)N(O)C(=C1)C    		 1-hydroxy-4,6-dimethylpyridine-2(1H)-thione
    9391
    7MI
    CHEMBL4204435    		 3 C26 H34 O8 InChI=1S/C26H34O8/c1-12-1
    1-13-23(4)10-9-14(27)22(2
    ,3)16(23)15(28)18(29)25(1
    3,6)17-19(30)34-26(7,21(3
    2)33-8)20(31)24(12,17)5/h
    13,16-18,29H,1,9-11H2,2-8
    H3/t13-,16+,17-,18+,23-,2
    4+,25-,26-/m0/s1;
    VOCWMGRIYMFSCC-MVORVNTJSA-N    		 COC(=O)[C]1(C)OC(=O)[CH]2[C]3(C)[CH](O)C
    (=O)[CH]4C(C)(C)C(=O)CC[C]4(C)[CH]3CC(=C
    )[C]2(C)C1=O; CC1(C2C(=O)C(C3(C(C2(CCC1=
    O)C)CC(=C)C4(C3C(=O)OC(C4=O)(C)C(=O)OC)C
    )C)O)C; C[C@@]12CCC(=O)C([C@H]1C(=O)[C@H
    ]([C@]3([C@H]2CC(=C)[C@@]4([C@@H]3C(=O)O
    [C@](C4=O)(C)C(=O)OC)C)C)O)(C)C; COC(=O)
    [C@@]1(C)OC(=O)[C@@H]2[C@@]3(C)[C@H](O)C
    (=O)[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]
    3CC(=C)[C@@]2(C)C1=O    		 methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene) -5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-2-carboxylate;
    methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-5-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylene-1,4,6,8-tetraoxohexadecahydro-2H-n aphtho[1,2-h]isochromene-2-carboxylate
    9392
    7MJ
    CHEMBL4071864
    DB16875    		 2 C20 H19 N5 O3 InChI=1S/C20H19N5O3/c1-25
    -15-9-5-6-10-16(15)28-12-
    14(20(25)27)21-19(26)18-2
    2-17(23-24-18)11-13-7-3-2
    -4-8-13/h2-10,14H,11-12H2
    ,1H3,(H,21,26)(H,22,23,24
    )/t14-/m0/s1;
    LYPAFUINURXJSG-AWEZNQCLSA-N    		 CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3[nH]nc
    (Cc4ccccc4)n3; CN1c2ccccc2OC[C@@H](C1=O)
    NC(=O)c3[nH]nc(n3)Cc4ccccc4; c1ccc(cc1)C
    c4nc(C(NC3C(N(c2ccccc2OC3)C)=O)=O)nn4; C
    N1c2ccccc2OCC(C1=O)NC(=O)c3[nH]nc(n3)Cc4
    ccccc4; CN1C(=O)[CH](COc2ccccc12)NC(=O)c
    3[nH]nc(Cc4ccccc4)n3    		 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide
    9393
    7MK    		 1 C11 H16 N O2 InChI=1S/C11H15NO2/c12-10
    -6-5-8-3-1-2-4-9(8)7-11(1
    0,13)14/h1-4,10,13-14H,5-
    7,12H2/p+1/t10-/m0/s1;
    DUYOIJVXOKTLQG-JTQLQIEISA-O    		 [NH3+][C@H]1CCc2ccccc2CC1(O)O; c1ccc2c(c
    1)CC[C@@H](C(C2)(O)O)[NH3+]; c1ccc2c(c1)
    CCC(C(C2)(O)O)[NH3+]; [NH3+][CH]1CCc2ccc
    cc2CC1(O)O    		 [(7~{S})-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
    9394
    7ML    		 2 C17 H20 N O2 InChI=1S/C17H19NO2/c18-16
    -10-9-13-7-4-8-14(12-5-2-
    1-3-6-12)15(13)11-17(16,1
    9)20/h1-8,16,19-20H,9-11,
    18H2/p+1/t16-/m0/s1;
    AZBPYAIQTJCURJ-INIZCTEOSA-O    		 c1ccc(cc1)c2cccc3c2CC(C(CC3)[NH3+])(O)O;
    [NH3+][CH]1CCc2cccc(c3ccccc3)c2CC1(O)O;
    [NH3+][C@H]1CCc2cccc(c3ccccc3)c2CC1(O)O
    ; c1ccc(cc1)c2cccc3c2CC([C@H](CC3)[NH3+]
    )(O)O    		 [(7~{S})-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
    9395
    7MM    		 1 C45 H65 F N6 O5 S InChI=1S/C45H65FN6O5S/c1-
    57-44(54)47-42-12-6-11-41
    (42)45(33-50-23-8-24-50,3
    6-9-5-10-37(46)27-36)35-1
    8-25-49(26-19-35)28-34-29
    -51(30-34)38-14-16-39(17-
    15-38)58(55,56)40-31-52(3
    2-40)43(53)13-7-22-48-20-
    3-2-4-21-48/h5,9-10,14-17
    ,27,34-35,40-42H,2-4,6-8,
    11-13,18-26,28-33H2,1H3,(
    H,47,54)/t41-,42-,45-/m0/
    s1;
    GTVICCKPEJAQFU-WRQZLFHVSA-N    		 C8C(C(c1cccc(c1)F)(CN2CCC2)C3CCN(CC3)CC4
    CN(C4)c5ccc(cc5)S(C6CN(C6)C(CCCN7CCCCC7)
    =O)(=O)=O)C(CC8)NC(=O)OC; COC(=O)N[C@H]1
    CCC[C@@H]1[C@](CN2CCC2)(c3cccc(c3)F)C4CC
    N(CC4)CC5CN(C5)c6ccc(cc6)S(=O)(=O)C7CN(C
    7)C(=O)CCCN8CCCCC8; COC(=O)N[CH]1CCC[CH]
    1[C](CN2CCC2)(C3CCN(CC3)CC4CN(C4)c5ccc(c
    c5)[S](=O)(=O)C6CN(C6)C(=O)CCCN7CCCCC7)c
    8cccc(F)c8; COC(=O)NC1CCCC1C(CN2CCC2)(c3
    cccc(c3)F)C4CCN(CC4)CC5CN(C5)c6ccc(cc6)S
    (=O)(=O)C7CN(C7)C(=O)CCCN8CCCCC8; COC(=O
    )N[C@H]1CCC[C@@H]1[C@@](CN2CCC2)(C3CCN(C
    C3)CC4CN(C4)c5ccc(cc5)[S](=O)(=O)C6CN(C6
    )C(=O)CCCN7CCCCC7)c8cccc(F)c8    		 methyl [(1S,2R)-2-{(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-({1-[4-({1-[4-(piperidin-1-yl)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl]ethyl}cyclopentyl]carbamate
    9396
    7MN    		 1 C19 H23 N3 O7 P InChI=1S/C19H22N3O7P/c1-1
    2-18(23)15(14(8-20-12)11-
    29-30(26,27)28)9-21-16(19
    (24)25)10-22-7-6-13-4-2-3
    -5-17(13)22/h2-5,8-9,20,2
    3H,6-7,10-11H2,1H3,(H,24,
    25)(H2,26,27,28)/p+1/b15-
    9-,21-16+;
    MAJPVKFOYDGVKD-LNHPUNTFSA-O    		 CC1=C(/C(=C\[NH+]=C(/C[N@@]2CCc3c2cccc3)
    \C(=O)O)/C(=CN1)COP(=O)(O)O)O; CC1=C(O)\
    C(=C/[NH+]=C(CN2CCc3ccccc23)C(O)=O)C(=CN
    1)CO[P](O)(O)=O; CC1=C(O)C(=C[NH+]=C(CN2
    CCc3ccccc23)C(O)=O)C(=CN1)CO[P](O)(O)=O;
    CC1=C(C(=C[NH+]=C(CN2CCc3c2cccc3)C(=O)O
    )C(=CN1)COP(=O)(O)O)O; O=P(O)(O)OCC\1=CN
    C(=C(O)C/1=C/[NH+]=C(/C(=O)O)CN3c2ccccc2
    CC3)C    		 (Z)-N-[(1E)-1-carboxy-2-(2,3-dihydro-1H-indol-1-yl)ethylidene]{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methanaminium
    9397
    7MO    		 2 C13 H22 N7 O6 P InChI=1S/C13H22N7O6P/c14-
    2-1-3-24-27(16,23)25-4-7-
    9(21)10(22)13(26-7)20-6-1
    9-8-11(15)17-5-18-12(8)20
    /h5-7,9-10,13,21-22H,1-4,
    14H2,(H2,16,23)(H2,15,17,
    18)/t7-,9-,10-,13-,27-/m1
    /s1;
    MBMBAANIBYMPLC-LGVJOIAUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(N)O
    CCCN)O)O)N; NCCCO[P](N)(=O)OC[CH]1O[CH](
    [CH](O)[CH]1O)n2cnc3c(N)ncnc23; NP(=O)(O
    CCCN)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O; c1
    nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)CO[P@@](=O)(N)OCCCN)O)O)N; NCCCO[P@
    @](N)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O
    )n2cnc3c(N)ncnc23    		 5'-O-[(R)-amino(3-aminopropoxy)phosphoryl]adenosine
    9398
    7MP
    ZINC000016052128    		 2 C22 H18 F3 N6 O2 InChI=1S/C22H17F3N6O2/c1-
    12-6-7-16(28-19(32)13-4-3
    -5-15(8-13)22(23,24)25)9-
    17(12)31-11-14-10-27-20(2
    6)29-18(14)30(2)21(31)33/
    h3-11,26H,1-2H3,(H,28,32)
    /p+1;
    SQOIIWIQKKMCCG-UHFFFAOYSA-O    		 Cc1ccc(cc1N2C=C3C=NC(=NC3=[N+](C2=O)C)N)
    NC(=O)c4cccc(c4)C(F)(F)F; FC(F)(F)c1cccc
    (c1)C(=O)Nc4cc(N3C(=O)[N+](=C2N=C(N=CC2=
    C3)N)C)c(cc4)C; Cc1ccc(NC(=O)c2cccc(c2)C
    (F)(F)F)cc1N3C=C4C=NC(=NC4=[N+](C)C3=O)N    		 7-AMINO-1-METHYL-3-(2-METHYL-5-{[3-(TRIFLUOROMETHYL)BENZOYL]AMINO}PHENYL)-2-OXO-2,3-DIHYDROPYRIMIDO[4,5-D]PYRIMIDIN-1-IUM
    9399
    7MQ    		 0 C46 H64 O2 InChI=1/C46H64O2/c1-34(2)
    18-12-19-35(3)20-13-21-36
    (4)22-14-23-37(5)24-15-25
    -38(6)26-16-27-39(7)28-17
    -29-40(8)32-33-42-41(9)45
    (47)43-30-10-11-31-44(43)
    46(42)48/h10-11,18,20,22,
    24,26,28,30-32H,12-17,19,
    21,23,25,27,29,33H2,1-9H3
    /b35-20+,36-22+,37-24+,38
    -26+,39-28+,40-32+;
    RAKQPZMEYJZGPI-LJWNYQGCBT    		 CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C
    (/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC
    \C=C(/C)\CCC=C(C)C; CC(C)=CCCC(C)=CCCC(C
    )=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C
    (C)C(=O)c2ccccc2C1=O; O=C2c1c(cccc1)C(=O
    )C(=C2C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\
    C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C;
    CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC
    (/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)
    c2ccccc2C1=O; CC1=C(C(=O)c2ccccc2C1=O)CC
    =C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC
    =C(C)CCC=C(C)C    		 MENAQUINONE-7 (ALTERED)
    9400
    7MR
    DB07246
    ZINC000016052326    		 2 C16 H15 F3 N2 O5 S InChI=1S/C16H15F3N2O5S/c1
    7-16(18,19)15(20,14(22)21
    -23)10-27(24,25)13-8-6-12
    (7-9-13)26-11-4-2-1-3-5-1
    1/h1-9,23H,10,20H2,(H,21,
    22)/t15-/m1/s1;
    MKRPIBSCGZAUCH-OAHLLOKOSA-N    		 N[C](C[S](=O)(=O)c1ccc(Oc2ccccc2)cc1)(C(
    =O)NO)C(F)(F)F; c1ccc(cc1)Oc2ccc(cc2)S(=
    O)(=O)CC(C(=O)NO)(C(F)(F)F)N; c1ccc(cc1)
    Oc2ccc(cc2)S(=O)(=O)C[C@@](C(=O)NO)(C(F)
    (F)F)N; FC(F)(F)C(C(=O)NO)(N)CS(=O)(=O)c
    2ccc(Oc1ccccc1)cc2; N[C@](C[S](=O)(=O)c1
    ccc(Oc2ccccc2)cc1)(C(=O)NO)C(F)(F)F    		 (2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDROXY-2-{[(4-PHENOXYPHENYL)SULFONYL]METHYL}PROPANAMIDE
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

    • zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417