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

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

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

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

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

    • << < 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    41601 X4C
    CHEMBL3288410
    ZINC000098209601    		 2 C23 H21 N5 InChI=1S/C23H21N5/c1-16-9
    -10-20-19(15-16)26-22(28(
    20)18-7-4-3-5-8-18)12-11-
    21-25-17(2)23-24-13-6-14-
    27(21)23/h3-10,13-15H,11-
    12H2,1-2H3;
    VOYXDWSUNQJWTO-UHFFFAOYSA-N    		 Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4nc(c5n4ccc
    n5)C; Cc1ccc2n(c(CCc3nc(C)c4ncccn34)nc2c
    1)c5ccccc5; n2c1cc(ccc1n(c2CCc4nc(c3nccc
    n34)C)c5ccccc5)C    		 8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine
    41602 X4D
    CHEMBL3288411
    ZINC000098209602    		 2 C22 H19 N5 InChI=1S/C22H19N5/c1-16-9
    -10-20-19(14-16)25-22(26(
    20)17-6-3-2-4-7-17)12-11-
    21-23-15-18-8-5-13-24-27(
    18)21/h2-10,13-15H,11-12H
    2,1H3;
    UVMQXAHTUGJOHF-UHFFFAOYSA-N    		 n1c(n2ncccc2c1)CCc5nc3cc(ccc3n5c4ccccc4)
    C; Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4ncc5n4n
    ccc5; Cc1ccc2n(c(CCc3ncc4cccnn34)nc2c1)c
    5ccccc5    		 7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine
    41603 X4E 1 C53 H38 Ir N6 O S2 InChI=1S/C19H18N4O.2C17H1
    0NS.Ir/c24-19(9-7-15-4-3-
    10-20-12-15)23-14-16-6-8-
    18(22-13-16)17-5-1-2-11-2
    1-17;2*1-3-7-14-12(5-1)9-
    10-15(18-14)17-11-13-6-2-
    4-8-16(13)19-17;/h1-6,8,1
    0-13H,7,9,14H2,(H,23,24);
    2*1-10H;/q;;;+1;
    LVRVDIUEVNJJBT-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c(s2)C4=CC=C5C=CC=CC5=[N]4[
    Ir+]367(c8c9ccccc9sc8C1=CC=C2C=CC=CC2=[N
    ]61)[N]1=CC=CC=C1C1=CC=C(C=[N]71)CNC(=O)
    CCc1cccnc1; O=C(CCc1cccnc1)NCc2ccc(nc2)c
    3ccccn3.s4c5ccccc5c([Ir+]c6c(sc7ccccc67)
    c8ccc9ccccc9n8)c4c%10ccc%11ccccc%11n%10;
    O=C(CCc1cccnc1)NCc1ccc2c3ccccn3[Ir+]34(
    c5c6ccccc6sc5c5ccc6ccccc6n53)(c3c5ccccc5
    sc3c3ccc5ccccc5n34)n2c1    		 {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-3-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+)
    41604 X4F 1 C20 H26 N6 O InChI=1S/C20H26N6O/c1-13(
    2)15-10-23-26-19(22-9-14-
    6-4-3-5-7-14)8-18(25-20(1
    5)26)24-16-11-21-12-17(16
    )27/h3-8,10,13,16-17,21-2
    2,27H,9,11-12H2,1-2H3,(H,
    24,25)/t16-,17+/m0/s1;
    SMVTWEKPNPYGQX-DLBZAZTESA-N    		 CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@H]4CNC
    [C@H]4O; CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH
    ]4CNC[CH]4O)nc12; CC(C)c1cnn2c(NCc3ccccc
    3)cc(N[C@H]4CNC[C@H]4O)nc12; CC(C)c1cnn2
    c1nc(cc2NCc3ccccc3)NC4CNCC4O    		 (3R,4S)-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
    41605 X4G
    ZINC000115869366    		 1 C24 H30 F N5 O3 InChI=1S/C24H30FN5O3/c1-1
    5-8-19(9-16(2)22(15)33-7-
    6-31)27-24-26-10-21(25)23
    (28-24)30-11-17(3)18(13-3
    0)12-29-5-4-20(32)14-29/h
    8-11,13,20,31-32H,4-7,12,
    14H2,1-3H3,(H,26,27,28)/t
    20-/m1/s1;
    OSONANZITXBMIW-HXUWFJFHSA-N    		 Fc3cnc(nc3n1cc(c(c1)C)CN2CCC(O)C2)Nc4cc(
    c(OCCO)c(c4)C)C; Cc1cn(cc1CN2CC[CH](O)C2
    )c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F; Cc1cc
    (cc(c1OCCO)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC
    [C@H](C4)O)C)F; Cc1cn(cc1CN2CC[C@@H](O)C
    2)c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F; Cc1c
    c(cc(c1OCCO)C)Nc2ncc(c(n2)n3cc(c(c3)CN4C
    CC(C4)O)C)F    		 (3R)-1-{[1-(5-fluoro-2-{[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]amino}pyrimidin-4-yl)-4-methyl-1H-pyrrol-3-yl]methyl}pyrrolidin-3-ol
    41606 X4I 1 C22 H16 F5 N3 O3 InChI=1S/C22H16F5N3O3/c23
    -14-7-15(24)9-16(8-14)28-
    10-19(31)29-21(22(32)30-3
    3)12-3-1-11(2-4-12)13-5-1
    7(25)20(27)18(26)6-13/h1-
    9,21,28,33H,10H2,(H,29,31
    )(H,30,32)/t21-/m1/s1;
    LVTVBRDIHXWPMD-OAQYLSRUSA-N    		 ONC(=O)[C@H](NC(=O)CNc1cc(F)cc(F)c1)c2cc
    c(cc2)c3cc(F)c(F)c(F)c3; Fc1cc(cc(F)c1F)
    c1ccc(cc1)C(NC(=O)CNc1cc(F)cc(F)c1)C(=O)
    NO; c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO
    )NC(=O)CNc3cc(cc(c3)F)F; c1cc(ccc1c2cc(c
    (c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)CNc3cc(c
    c(c3)F)F; ONC(=O)[CH](NC(=O)CNc1cc(F)cc(
    F)c1)c2ccc(cc2)c3cc(F)c(F)c(F)c3    		 N~2~-(3,5-difluorophenyl)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]glycinamide
    41607 X4L 1 C20 H26 N6 InChI=1S/C20H26N6/c1-14(2
    )17-13-23-26-19(22-11-15-
    6-4-3-5-7-15)10-18(25-20(
    17)26)24-16-8-9-21-12-16/
    h3-7,10,13-14,16,21-22H,8
    -9,11-12H2,1-2H3,(H,24,25
    )/t16-/m1/s1;
    KWDFGHBUDHESAI-MRXNPFEDSA-N    		 CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@@H]4CC
    NC4; CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CC
    NC4)nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(N[C
    @@H]4CCNC4)nc12; CC(C)c1cnn2c1nc(cc2NCc3
    ccccc3)NC4CCNC4    		 N7-(phenylmethyl)-3-propan-2-yl-N5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
    41608 X4M
    CHEMBL5086820    		 1 C20 H25 N7 O10 P2 S2 InChI=1S/C20H25N7O10P2S2/
    c21-20-25-17-14(18(29)26-
    20)24-8-27(17)19-16-15(28
    )12(35-19)6-33-38(30,40)3
    6-11-4-10(34-13-1-2-22-7-
    23-13)3-9(11)5-32-39(31,4
    1)37-16/h1-2,7-12,15-16,1
    9,28H,3-6H2,(H,30,40)(H,3
    1,41)(H3,21,25,26,29)/t9-
    ,10-,11+,12-,15-,16-,19-,
    38-,39-/m1/s1;
    OYKBZTYSLUEHAP-FEFYGENMSA-N    		 c1cncnc1O[C@@H]2C[C@@H]3CO[P@](=O)(O[C@@
    H]4[C@@H]([C@@H](CO[P@](=O)(O[C@H]3C2)S)
    O[C@H]4n5cnc6c5N=C(NC6=O)N)O)S; c1cncnc1
    OC2CC3COP(=O)(OC4C(C(COP(=O)(OC3C2)S)OC4
    n5cnc6c5N=C(NC6=O)N)O)S; NC1=Nc2n(cnc2C(
    =O)N1)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]
    5C[C@@H](C[C@@H]5CO[P@](S)(=O)O[C@@H]3[C
    @@H]4O)Oc6ccncn6; c1nc6c(n1C5C3C(C(COP(S
    )(OC2CC(CC2COP(S)(O3)=O)Oc4ncncc4)=O)O5)
    O)N=C(NC6=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]
    3O[CH]4CO[P](S)(=O)O[CH]5C[CH](C[CH]5CO[
    P](S)(=O)O[CH]3[CH]4O)Oc6ccncn6    		 (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
    41609 X4O 1 C16 H15 Br F N3 O3 InChI=1S/C16H15BrFN3O3/c1
    7-11-3-1-10(2-4-11)15(16(
    23)21-24)20-14(22)9-19-13
    -7-5-12(18)6-8-13/h1-8,15
    ,19,24H,9H2,(H,20,22)(H,2
    1,23)/t15-/m1/s1;
    VZOVWNGCSCSUGQ-OAHLLOKOSA-N    		 ONC(=O)[CH](NC(=O)CNc1ccc(F)cc1)c2ccc(Br
    )cc2; Brc1ccc(cc1)C(NC(=O)CNc1ccc(F)cc1)
    C(=O)NO; c1cc(ccc1C(C(=O)NO)NC(=O)CNc2cc
    c(cc2)F)Br; c1cc(ccc1[C@H](C(=O)NO)NC(=O
    )CNc2ccc(cc2)F)Br; ONC(=O)[C@H](NC(=O)CN
    c1ccc(F)cc1)c2ccc(Br)cc2    		 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(4-fluorophenyl)glycinamide
    41610 X4P
    ZINC000000154099    		 1 C6 H5 Cl N2 O InChI=1S/C6H5ClN2O/c7-5-3
    -4(6(8)10)1-2-9-5/h1-3H,(
    H2,8,10);
    DEMJOLRJLACBRX-UHFFFAOYSA-N    		 c1cnc(cc1C(=O)N)Cl; C(N)(c1cc(Cl)ncc1)=O
    ; NC(=O)c1ccnc(Cl)c1    		 2-chloropyridine-4-carboxamide
    41611 X4Q 1 C20 H26 N6 InChI=1S/C20H26N6/c1-14(2
    )17-13-23-26-19(22-11-15-
    6-4-3-5-7-15)10-18(25-20(
    17)26)24-16-8-9-21-12-16/
    h3-7,10,13-14,16,21-22H,8
    -9,11-12H2,1-2H3,(H,24,25
    )/t16-/m0/s1;
    KWDFGHBUDHESAI-INIZCTEOSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CCNC4)
    nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4C
    CNC4)nc12; CC(C)c1cnn2c1nc(cc2NCc3ccccc3
    )N[C@H]4CCNC4; CC(C)c1cnn2c1nc(cc2NCc3cc
    ccc3)NC4CCNC4    		 N7-(phenylmethyl)-3-propan-2-yl-N5-[(3S)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
    41612 X4R 4 C50 H64 N12 O5 S2 InChI=1S/C50H64N12O5S2/c1
    -30-27-60(22-11-23-61(30)
    48-53-20-18-36(56-48)44-5
    8-47(67-59-44)50(6)19-10-
    12-38-40(50)35(25-51)43(5
    2)69-38)21-9-7-8-13-39(64
    )57-42(49(3,4)5)46(66)62-
    28-34(63)24-37(62)45(65)5
    4-26-32-14-16-33(17-15-32
    )41-31(2)55-29-68-41/h14-
    18,20,29-30,34,37,42,63H,
    7-13,19,21-24,26-28,52H2,
    1-6H3,(H,54,65)(H,57,64)/
    t30-,34+,37-,42+,50-/m0/s
    1;
    KIQBPBZVTOQEQU-ZLYJQSHCSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]
    (CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCN4CCC
    N([C@H](C4)C)c5nccc(n5)c6nc(on6)[C@]7(CC
    Cc8c7c(c(s8)N)C#N)C)O; C[CH]1CN(CCCCCC(=
    O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3cc
    c(cc3)c4scnc4C)C(C)(C)C)CCCN1c5nccc(n5)c
    6noc(n6)[C]7(C)CCCc8sc(N)c(C#N)c78; C[C@
    H]1CN(CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C
    [C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C
    )CCCN1c5nccc(n5)c6noc(n6)[C@@]7(C)CCCc8s
    c(N)c(C#N)c78; Cc1c(scn1)c2ccc(cc2)CNC(=
    O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCN4C
    CCN(C(C4)C)c5nccc(n5)c6nc(on6)C7(CCCc8c7
    c(c(s8)N)C#N)C)O    		 (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    41613 X4S 0 C20 H34 O14 S3 InChI=1S/C20H34O14S3/c21-
    5-1-32-18(14(27)9(5)22)36
    -7-3-34-20(16(29)11(7)24)
    37-8-4-33-19(15(28)12(8)2
    5)35-6-2-31-17(30)13(26)1
    0(6)23/h5-30H,1-4H2/t5-,6
    -,7-,8-,9+,10+,11+,12+,13
    -,14-,15-,16-,17-,18+,19+
    ,20+/m1/s1;
    DHSTUGPKLPBXEA-SVRBUABSSA-N    		 S(C2COC(SC1C(O)C(O)C(O)OC1)C(O)C2O)C4OCC
    (SC3OCC(O)C(O)C3O)C(O)C4O; O[C@@H]1CO[C@
    @H](S[C@@H]2CO[C@@H](S[C@@H]3CO[C@@H](S[
    C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@H](O
    )[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
    ; C1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]
    2CO[C@H]([C@@H]([C@H]2O)O)S[C@@H]3CO[C@H
    ]([C@@H]([C@H]3O)O)S[C@@H]4CO[C@H]([C@@H
    ]([C@H]4O)O)O)O)O)O; C1C(C(C(C(O1)SC2COC
    (C(C2O)O)SC3COC(C(C3O)O)SC4COC(C(C4O)O)O
    )O)O)O; O[CH]1CO[CH](S[CH]2CO[CH](S[CH]3
    CO[CH](S[CH]4CO[CH](O)[CH](O)[CH]4O)[CH]
    (O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O    		 beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr anose;
    thio-linked xylotetraose
    41614 X4T 1 C16 H16 Br N3 O3 InChI=1S/C16H16BrN3O3/c17
    -12-8-6-11(7-9-12)15(16(2
    2)20-23)19-14(21)10-18-13
    -4-2-1-3-5-13/h1-9,15,18,
    23H,10H2,(H,19,21)(H,20,2
    2)/t15-/m1/s1;
    OWOBNWFQHMQCNQ-OAHLLOKOSA-N    		 Brc1ccc(cc1)C(NC(=O)CNc1ccccc1)C(=O)NO;
    ONC(=O)[CH](NC(=O)CNc1ccccc1)c2ccc(Br)cc
    2; c1ccc(cc1)NCC(=O)NC(c2ccc(cc2)Br)C(=O
    )NO; ONC(=O)[C@H](NC(=O)CNc1ccccc1)c2ccc
    (Br)cc2; c1ccc(cc1)NCC(=O)N[C@H](c2ccc(c
    c2)Br)C(=O)NO    		 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-phenylglycinamide
    41615 X4U
    CHEMBL3693786
    DB15449
    ZINC000098023187    		 6 C24 H26 Cl N5 O3 InChI=1S/C24H26ClN5O3/c25
    -20-12-7-8-13-21(20)30(19
    -10-4-3-5-11-19)24-27-16-
    18(17-28-24)23(32)26-15-9
    -2-1-6-14-22(31)29-33/h3-
    5,7-8,10-13,16-17,33H,1-2
    ,6,9,14-15H2,(H,26,32)(H,
    29,31);
    VLIUIBXPEDFJRF-UHFFFAOYSA-N    		 ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)
    c3ccccc3Cl; c1ccc(cc1)N(c2ccccc2Cl)c3ncc
    (cn3)C(=O)NCCCCCCC(=O)NO; ONC(=O)CCCCCCN
    C(=O)c1cnc(nc1)N(c1ccccc1Cl)c1ccccc1    		 Citarinostat;
    2-[(2-chlorophenyl)(phenyl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
    41616 X4V
    ZINC000032175846    		 1 C7 H11 N3 InChI=1S/C7H11N3/c1-10(2)
    6-3-4-9-7(8)5-6/h3-5H,1-2
    H3,(H2,8,9);
    QEDNABCLVCJRLV-UHFFFAOYSA-N    		 CN(C)c1ccnc(N)c1; CN(C)c1ccnc(c1)N N~4~,N~4~-dimethylpyridine-2,4-diamine
    41617 X4X 6 C20 H37 N O3 InChI=1S/C20H37NO3/c1-2-3
    -4-5-6-8-11-14-19(23)15-1
    2-9-7-10-13-16-20(24)21-1
    7-18-22/h6,8,11,14,19,22-
    23H,2-5,7,9-10,12-13,15-1
    8H2,1H3,(H,21,24)/b8-6-,1
    4-11+/t19-/m0/s1;
    VYCHZJQSKAOAAT-HGKNAVPSSA-N    		 CCCCCC=CC=C[CH](O)CCCCCCCC(=O)NCCO; CCCC
    C\C=C/C=C/[C@H](O)CCCCCCCC(=O)NCCO; OCCN
    C(=O)CCCCCCCC(O)\C=C\C=C/CCCCC; CCCCC/C=
    C\C=C\[C@@H](CCCCCCCC(=O)NCCO)O; CCCCCC=
    CC=CC(CCCCCCCC(=O)NCCO)O    		 (9R,10E,12Z)-9-hydroxy-N-(2-hydroxyethyl)octadeca-10,12-dienamide
    41618 X4Y 0 C9 H18 N2 O InChI=1S/C9H18N2O/c10-9-6
    -8(11-12-9)7-4-2-1-3-5-7/
    h7-9,11H,1-6,10H2/t8-,9+/
    m0/s1;
    YFSXUMOYIHJBSI-DTWKUNHWSA-N    		 C2C(C1CC(N)ON1)CCCC2; C1CCC(CC1)[C@@H]2C
    [C@@H](ON2)N; N[C@H]1C[C@H](NO1)C2CCCCC2
    ; C1CCC(CC1)C2CC(ON2)N; N[CH]1C[CH](NO1)
    C2CCCCC2    		 (3S,5R)-3-cyclohexyl-1,2-oxazolidin-5-amine
    41619 X4Z 0 C25 H28 N8 O S InChI=1S/C25H28N8OS/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)/b29-22+/t
    19-/m1/s1;
    JTNVXNKEXQGDNF-SQQMWKICSA-N    		 Cc1nc2ccsc2c(n1)N=C3C4=C(C(N(C4)C(=O)NC(
    CN(C)C)c5ccccc5)(C)C)N=N3; Cc1nc2ccsc2c(
    n1)N=C3C4=C(C(N(C4)C(=O)N[C@H](CN(C)C)c5
    ccccc5)(C)C)N=N3; CN(C)C[CH](NC(=O)N1CC2
    =C(N=NC2=Nc3nc(C)nc4ccsc34)C1(C)C)c5cccc
    c5; CN(C)C[C@@H](NC(=O)N1CC2=C(N=NC2=Nc3
    nc(C)nc4ccsc34)C1(C)C)c5ccccc5; O=C(NC(c
    1ccccc1)CN(C)C)N5C(C=4N=N\C(=N\c3nc(nc2c
    3scc2)C)C=4C5)(C)C    		 (3E)-N-[(1S)-2-(DIMETHYLAMINO)-1-PHENYLETHYL]-6,6-DIMETHYL-3-[(2-METHYLTHIENO[3,2-D]PYRIMIDIN-4-YL)IMINO]-4,6-DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE;
    PF-0375830
    41620 X50 1 C22 H30 N6 O2 InChI=1S/C22H30N6O2/c1-15
    (2)17-12-26-28-20(24-11-1
    6-6-4-3-5-7-16)10-19(27-2
    1(17)28)25-14-22(30)8-9-2
    3-13-18(22)29/h3-7,10,12,
    15,18,23-24,29-30H,8-9,11
    ,13-14H2,1-2H3,(H,25,27)/
    t18-,22-/m1/s1;
    OVDMCYNLHNMECD-XMSQKQJNSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC
    [CH]4O)nc12; CC(C)c1cnn2c1nc(cc2NCc3cccc
    c3)NCC4(CCNCC4O)O; CC(C)c1cnn2c1nc(cc2NC
    c3ccccc3)NC[C@@]4(CCNC[C@H]4O)O; CC(C)c1
    cnn2c(NCc3ccccc3)cc(NC[C@]4(O)CCNC[C@H]4
    O)nc12    		 (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
    41621 X51 1 C6 H16 N2 O2 InChI=1S/C6H16N2O2/c1-6(9
    ,10)8-5-3-2-4-7/h8-10H,2-
    5,7H2,1H3;
    SEXXKOJZDMIAOI-UHFFFAOYSA-N    		 CC(NCCCCN)(O)O; CC(O)(NCCCCN)O; CC(O)(O)
    NCCCCN    		 1-[(4-aminobutyl)amino]ethane-1,1-diol
    41622 X52 1 C22 H28 N6 O2 S2 InChI=1S/C22H28N6O2S2/c1-
    6-18-19(13-23)21(27(3)12-
    11-25-2)26-22(20(18)14-24
    )31-15-16-7-9-17(10-8-16)
    28(4)32(5,29)30/h7-10,25H
    ,6,11-12,15H2,1-5H3;
    GQHBHKILJGTNGL-UHFFFAOYSA-N    		 CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=
    O)C)N(C)CCNC)C#N; CCc1c(C#N)c(N(CCNC)C)n
    c(c1C#N)SCc2ccc(cc2)N(C)S(C)(=O)=O; CCc1
    c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(
    N(C)CCNC)c1C#N    		 N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide
    41623 X53 4 C50 H60 N12 O6 S2 InChI=1S/C50H60N12O6S2/c1
    -29(2)41(47(65)62-27-34(6
    3)22-37(62)46(64)54-25-32
    -11-13-33(14-12-32)43-31(
    4)55-28-69-43)38-23-40(58
    -67-38)66-21-7-6-18-60-19
    -9-20-61(30(3)26-60)49-53
    -17-15-36(56-49)45-57-48(
    68-59-45)50(5)16-8-10-39-
    42(50)35(24-51)44(52)70-3
    9/h11-15,17,23,28-30,34,3
    7,41,63H,6-10,16,18-22,25
    -27,52H2,1-5H3,(H,54,64)/
    t30-,34+,37-,41+,50-/m0/s
    1;
    YIBGZBSCYLTBRE-GMDSDUMKSA-N    		 CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)
    NCc2ccc(cc2)c3scnc3C)c4onc(OCCCCN5CCCN([
    C@@H](C)C5)c6nccc(n6)c7noc(n7)[C@@]8(C)C
    CCc9sc(N)c(C#N)c89)c4; Cc1c(scn1)c2ccc(c
    c2)CNC(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCCCN
    5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9
    c8c(c(s9)N)C#N)C)C(C)C)O; CC(C)[CH](C(=O
    )N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc
    3C)c4onc(OCCCCN5CCCN([CH](C)C5)c6nccc(n6
    )c7noc(n7)[C]8(C)CCCc9sc(N)c(C#N)c89)c4;
    Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H
    ](CN3C(=O)[C@@H](c4cc(no4)OCCCCN5CCCN([C
    @H](C5)C)c6nccc(n6)c7nc(on7)[C@]8(CCCc9c
    8c(c(s9)N)C#N)C)C(C)C)O    		 (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    41624 X54 1 C9 H23 N3 O2 InChI=1S/C9H23N3O2/c1-9(1
    3,14)12-8-3-2-6-11-7-4-5-
    10/h11-14H,2-8,10H2,1H3;
    WAYWJVQKELFVTE-UHFFFAOYSA-N    		 CC(NCCCCNCCCN)(O)O; CC(O)(O)NCCCCNCCCN;
    C(CCNCCCCNC(C)(O)O)N    		 1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol
    41625 X55
    ZINC000039310179    		 1 C17 H16 Br N O3 S InChI=1S/C17H16BrNO3S/c1-
    22-15-7-12(13(18)8-14(15)
    20)17-19(16(21)10-23-17)9
    -11-5-3-2-4-6-11/h2-8,17,
    20H,9-10H2,1H3/t17-/m1/s1;
    IHRIZEYEEMHXFS-QGZVFWFLSA-N    		 O=C2N(Cc1ccccc1)C(SC2)c3cc(OC)c(O)cc3Br;
    COc1cc(c(cc1O)Br)C2N(C(=O)CS2)Cc3ccccc3
    ; COc1cc([C@H]2SCC(=O)N2Cc3ccccc3)c(Br)c
    c1O; COc1cc(c(cc1O)Br)[C@@H]2N(C(=O)CS2)
    Cc3ccccc3; COc1cc([CH]2SCC(=O)N2Cc3ccccc
    3)c(Br)cc1O    		 (2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one
    41626 X56 2 C14 H14 N8 O4 S3 InChI=1S/C14H14N8O4S3/c1-
    6-17-18-14(29-6)28-4-7-3-
    27-12-9(11(24)22(12)10(7)
    13(25)26)16-8(23)2-21-5-1
    5-19-20-21/h5,9,12H,2-4H2
    ,1H3,(H,16,23)(H,25,26)/t
    9-,12-/m1/s1;
    MLYYVTUWGNIJIB-BXKDBHETSA-N    		 Cc1sc(SCC2=C(N3[CH](SC2)[CH](NC(=O)Cn4cn
    nn4)C3=O)C(O)=O)nn1; Cc1sc(SCC2=C(N3[C@H
    ](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(O)=O)n
    n1; Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)Cn
    4cnnn4)SC2)C(=O)O; Cc1nnc(s1)SCC2=C(N3[C
    @@H]([C@@H](C3=O)NC(=O)Cn4cnnn4)SC2)C(=O
    )O    		 (6~{R},7~{R})-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxidanylidene-7-[2-(1,2,3,4-tetrazol-1-yl)ethanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;
    cefazolin
    41627 X57 2 C10 H14 F N3 O5 InChI=1S/C10H14FN3O5/c1-5
    -2-7(9(12)16)14(4-15)3-6(
    5)13-19-8(11)10(17)18/h2,
    4,6-8,13H,3H2,1H3,(H2,12,
    16)(H,17,18)/t6-,7-,8-/m0
    /s1;
    NOCLDVJNWBTORY-FXQIFTODSA-N    		 O=C(C1C=C(C)C(NOC(C(=O)O)F)CN1C=O)N; CC1
    =C[C@H](N(C[C@@H]1NO[C@H](F)C(O)=O)C=O)C
    (N)=O; CC1=CC(N(CC1NOC(C(=O)O)F)C=O)C(=O
    )N; CC1=C[C@H](N(C[C@@H]1NO[C@@H](C(=O)O
    )F)C=O)C(=O)N; CC1=C[CH](N(C[CH]1NO[CH](
    F)C(O)=O)C=O)C(N)=O    		 (2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid
    41628 X58 1 C22 H30 N6 O2 InChI=1S/C22H30N6O2/c1-15
    (2)17-12-26-28-20(24-11-1
    6-6-4-3-5-7-16)10-19(27-2
    1(17)28)25-14-22(30)8-9-2
    3-13-18(22)29/h3-7,10,12,
    15,18,23-24,29-30H,8-9,11
    ,13-14H2,1-2H3,(H,25,27)/
    t18-,22-/m0/s1;
    OVDMCYNLHNMECD-AVRDEDQJSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC
    [CH]4O)nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(
    NC[C@@]4(O)CCNC[C@@H]4O)nc12; CC(C)c1cnn
    2c1nc(cc2NCc3ccccc3)NCC4(CCNCC4O)O; CC(C
    )c1cnn2c1nc(cc2NCc3ccccc3)NC[C@]4(CCNC[C
    @@H]4O)O    		 (3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
    41629 X59 2 C21 H21 N3 O4 InChI=1S/C21H21N3O4/c1-13
    (2)28-16-8-9-19(27-3)17(1
    0-16)23-20-12-22-11-18(24
    -20)14-4-6-15(7-5-14)21(2
    5)26/h4-13H,1-3H3,(H,23,2
    4)(H,25,26);
    YITHRAGTKVMJPO-UHFFFAOYSA-N    		 CC(C)Oc1ccc(c(c1)Nc2cncc(n2)c3ccc(cc3)C(
    =O)O)OC; COc1ccc(OC(C)C)cc1Nc2cncc(n2)c3
    ccc(cc3)C(O)=O    		 4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid
    41630 X5A
    CHEMBL81241
    ZINC000001529505    		 1 C6 H14 N2 O InChI=1S/C6H14N2O/c1-6(9)
    8-5-3-2-4-7/h2-5,7H2,1H3,
    (H,8,9);
    KLZGKIDSEJWEDW-UHFFFAOYSA-N    		 CC(=O)NCCCCN; CC(NCCCCN)=O N-(4-aminobutyl)acetamide;
    N-Acetylputrescine
    41631 X5B 2 C26 H31 Cl N4 O4 InChI=1S/C26H31ClN4O4/c27
    -20-12-19(22-2-1-9-29-30-
    22)13-21(14-20)28-10-7-17
    -3-5-18(6-4-17)8-11-31-15
    -24(33)26(35)25(34)23(31)
    16-32/h1-6,9,12-14,23-26,
    28,32-35H,7-8,10-11,15-16
    H2/t23-,24+,25-,26-/m1/s1;
    OCKWGRBGNLPCDQ-XDZVQPMWSA-N    		 c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN
    4CC(C(C(C4CO)O)O)O; c1cc(nnc1)c2cc(cc(c2
    )Cl)NCCc3ccc(cc3)CCN4C[C@@H]([C@H]([C@@H
    ]([C@H]4CO)O)O)O; Clc1cc(cc(c1)NCCc1ccc(
    CCN2CC(O)C(O)C(O)C2CO)cc1)c1cccnn1; OC[C
    @@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2cc
    c(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2; OC[CH]1
    [CH](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(
    Cl)cc(c3)c4cccnn4)cc2    		 (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
    41632 X5C 8 C45 H56 N6 O6 InChI=1S/C45H56N6O6/c1-5-
    6-8-21-41(54)48-37(23-31-
    25-46-35-19-13-11-17-33(3
    1)35)42(55)49-38(24-32-26
    -47-36-20-14-12-18-34(32)
    36)43(56)50-40(22-30-15-9
    -7-10-16-30)45(4)44(3,28-
    53)51-39(27-52)29(2)57-45
    /h7,9-20,25-27,29,37-40,4
    6-47,51,53H,5-6,8,21-24,2
    8H2,1-4H3,(H,48,54)(H,49,
    55)(H,50,56)/t29-,37+,38+
    ,39-,40+,44-,45+/m1/s1;
    CAPIPKYPZCWPIP-WTXFIQMLSA-N    		 CCCCCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O
    )N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](
    Cc5ccccc5)[C@]6([C@@](N[C@@H]([C@H](O6)C
    )C=O)(C)CO)C; CCCCCC(=O)N[CH](Cc1c[nH]c2
    ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=
    O)N[CH](Cc5ccccc5)[C]6(C)O[CH](C)[CH](N[
    C]6(C)CO)C=O; CCCCCC(=O)N[C@@H](Cc1c[nH]
    c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34
    )C(=O)N[C@@H](Cc5ccccc5)[C@]6(C)O[C@H](C
    )[C@H](N[C@]6(C)CO)C=O; CCCCCC(=O)NC(Cc1
    c[nH]c2c1cccc2)C(=O)NC(Cc3c[nH]c4c3cccc4
    )C(=O)NC(Cc5ccccc5)C6(C(NC(C(O6)C)C=O)(C
    )CO)C    		 N-[(2S)-1-[[(2S)-1-[[(1S)-1-[(2S,3R,5S,6R)-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide;
    proteasome inhibitor CP-17
    41633 X5D 1 C20 H25 N7 O12 P2 InChI=1S/C20H25N7O12P2/c2
    1-20-25-17-14(18(29)26-20
    )24-8-27(17)19-16-15(28)1
    2(37-19)6-35-40(30,31)38-
    11-4-10(36-13-1-2-22-7-23
    -13)3-9(11)5-34-41(32,33)
    39-16/h1-2,7-12,15-16,19,
    28H,3-6H2,(H,30,31)(H,32,
    33)(H3,21,25,26,29)/t9-,1
    0-,11+,12-,15-,16-,19-/m1
    /s1;
    IQDCEFNXFAZHCY-SECPXAEJSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)
    (=O)O[CH]5C[CH](C[CH]5CO[P](O)(=O)O[CH]3
    [CH]4O)Oc6ccncn6; c1nc6c(n1C5C3C(C(COP(O
    )(OC2CC(CC2COP(=O)(O3)O)Oc4ncncc4)=O)O5)
    O)N=C(NC6=O)N; c1cncnc1O[C@@H]2C[C@@H]3C
    OP(=O)(O[C@@H]4[C@@H]([C@@H](COP(=O)(O[C
    @H]3C2)O)O[C@H]4n5cnc6c5N=C(NC6=O)N)O)O;
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[
    P](O)(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P](O)
    (=O)O[C@@H]3[C@@H]4O)Oc6ccncn6; c1cncnc1
    OC2CC3COP(=O)(OC4C(C(COP(=O)(OC3C2)O)OC4
    n5cnc6c5N=C(NC6=O)N)O)O    		 (2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
    41634 X5E 2 C22 H19 N3 O3 InChI=1S/C22H19N3O3/c1-14
    (2)28-18-8-7-16-9-10-25(2
    0(16)11-18)21-13-23-12-19
    (24-21)15-3-5-17(6-4-15)2
    2(26)27/h3-14H,1-2H3,(H,2
    6,27);
    FMENLVZROFNANR-UHFFFAOYSA-N    		 CC(C)Oc1ccc2ccn(c3cncc(n3)c4ccc(cc4)C(O)
    =O)c2c1; CC(C)Oc1ccc2ccn(c2c1)c3cncc(n3)
    c4ccc(cc4)C(=O)O    		 4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid
    41635 X5F 2 C24 H29 N5 O10 S InChI=1S/C24H29N5O10S/c25
    -21(32)18(8-9-19(30)31)29
    -23(34)16-2-1-3-17(20(16)
    24(35)36)27-10-12-39-13-1
    1-28-22(33)14-4-6-15(7-5-
    14)40(26,37)38/h1-7,18,27
    H,8-13H2,(H2,25,32)(H,28,
    33)(H,29,34)(H,30,31)(H,3
    5,36)(H2,26,37,38)/t18-/m
    1/s1;
    BGBYSJKQYBBRTL-GOSISDBHSA-N    		 c1cc(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)(
    =O)N)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)N; NC(
    =O)[C@@H](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC
    (=O)c2ccc(cc2)[S](N)(=O)=O)c1C(O)=O; c1c
    c(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)
    N)C(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N; O=
    S(N)(=O)c1ccc(cc1)C(=O)NCCOCCNc1cccc(C(=
    O)NC(CCC(=O)O)C(N)=O)c1C(=O)O; NC(=O)[CH
    ](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC(=O)c2cc
    c(cc2)[S](N)(=O)=O)c1C(O)=O    		 2-[[(2~{R})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-6-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethylamino]benzoic acid
    41636 X5G
    CHEMBL3622942
    ZINC000263620338    		 2 C27 H36 N6 O2 InChI=1S/C27H36N6O2/c1-19
    -12-23(13-20(2)26(19)35-1
    1-10-31-8-4-5-9-31)29-27-
    28-7-6-25(30-27)33-14-21(
    3)22(16-33)15-32-17-24(34
    )18-32/h6-7,12-14,16,24,3
    4H,4-5,8-11,15,17-18H2,1-
    3H3,(H,28,29,30);
    CXYOUSONGUCKEF-UHFFFAOYSA-N    		 Cc1cn(cc1CN2CC(O)C2)c3ccnc(Nc4cc(C)c(OCC
    N5CCCC5)c(C)c4)n3; O(c4c(cc(Nc3nc(n1cc(c
    (c1)CN2CC(O)C2)C)ccn3)cc4C)C)CCN5CCCC5;
    Cc1cc(cc(c1OCCN2CCCC2)C)Nc3nccc(n3)n4cc(
    c(c4)CN5CC(C5)O)C    		 1-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-4-methyl-1H-pyrrol-3-yl}methyl)azetidin-3-ol
    41637 X5H 0 C8 H13 N O4 InChI=1S/C8H13NO4/c10-7(1
    1)4-2-1-3-5-9-6-8(12)13/h
    1,3,9H,2,4-6H2,(H,10,11)(
    H,12,13)/b3-1+;
    NGHLUBBLFARTJA-HNQUOIGGSA-N    		 C(CC(=O)O)/C=C/CNCC(=O)O; OC(=O)CCC=CCNC
    C(O)=O; C(CC(=O)O)C=CCNCC(=O)O; OC(=O)CC
    /C=C/CNCC(O)=O    		 (~{E})-6-(2-hydroxy-2-oxoethylamino)hex-4-enoic acid
    41638 X5J
    CHEMBL5092444    		 1 C20 H26 N8 O9 P2 S2 InChI=1S/C20H26N8O9P2S2/c
    21-20-26-17-14(18(30)27-2
    0)24-8-28(17)19-16-15(29)
    12(35-19)6-34-38(31,40)36
    -11-4-10(25-13-1-2-22-7-2
    3-13)3-9(11)5-33-39(32,41
    )37-16/h1-2,7-12,15-16,19
    ,29H,3-6H2,(H,31,40)(H,32
    ,41)(H,22,23,25)(H3,21,26
    ,27,30)/t9-,10-,11+,12-,1
    5-,16-,19-,38-,39-/m1/s1;
    DXJHOSYLPZBMEZ-FEFYGENMSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](S)
    (=O)O[CH]5C[CH](C[CH]5CO[P](S)(=O)O[CH]3
    [CH]4O)Nc6ccncn6; c1nc6c(n1C2OC3COP(=O)(
    OC4CC(CC4COP(=O)(OC2C3O)S)Nc5ncncc5)S)N=
    C(NC6=O)N; c1cncnc1NC2CC3COP(=O)(OC4C(C(
    COP(=O)(OC3C2)S)OC4n5cnc6c5N=C(NC6=O)N)O
    )S; c1cncnc1N[C@@H]2C[C@@H]3CO[P@](=O)(O
    [C@@H]4[C@@H]([C@@H](CO[P@](=O)(O[C@H]3C
    2)S)O[C@H]4n5cnc6c5N=C(NC6=O)N)O)S; NC1=
    Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](S
    )(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P@](S)(=O
    )O[C@@H]3[C@@H]4O)Nc6ccncn6    		 (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
    41639 X5K 12 C48 H69 N13 O5 S InChI=1S/C48H69N13O5S/c1-
    29-37(31(3)59(9)56-29)27-
    58(8)46-53-45(57(7)21-20-
    40(64)51-35-15-16-35)54-4
    7(55-46)60-22-18-32(19-23
    -60)12-17-39(63)52-42(48(
    4,5)6)44(66)61-26-36(62)2
    4-38(61)43(65)49-25-33-10
    -13-34(14-11-33)41-30(2)5
    0-28-67-41/h10-11,13-14,2
    8,32,35-36,38,42,62H,12,1
    5-27H2,1-9H3,(H,49,65)(H,
    51,64)(H,52,63)/t36-,38+,
    42-/m1/s1;
    NCTRMGWBUJFIPQ-ZJMRITFWSA-N    		 Cc1c(c(n(n1)C)C)CN(C)c2nc(nc(n2)N(C)CCC(
    =O)NC3CC3)N4CCC(CC4)CCC(=O)N[C@H](C(=O)N
    5C[C@@H](C[C@H]5C(=O)NCc6ccc(cc6)c7c(ncs
    7)C)O)C(C)(C)C; Cc1c(c(n(n1)C)C)CN(C)c2n
    c(nc(n2)N(C)CCC(=O)NC3CC3)N4CCC(CC4)CCC(
    =O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)c7c(
    ncs7)C)O)C(C)(C)C; CN(CCC(=O)NC1CC1)c2nc
    (nc(n2)N3CCC(CC3)CCC(=O)N[C@H](C(=O)N4C[
    C@H](O)C[C@H]4C(=O)NCc5ccc(cc5)c6scnc6C)
    C(C)(C)C)N(C)Cc7c(C)nn(C)c7C; CN(CCC(=O)
    NC1CC1)c2nc(nc(n2)N3CCC(CC3)CCC(=O)N[CH]
    (C(=O)N4C[CH](O)C[CH]4C(=O)NCc5ccc(cc5)c
    6scnc6C)C(C)(C)C)N(C)Cc7c(C)nn(C)c7C; Cc
    1n(C)nc(C)c1CN(C)c1nc(nc(n1)N(C)CCC(=O)N
    C1CC1)N1CCC(CC1)CCC(=O)NC(C(=O)N1CC(O)CC
    1C(=O)NCc1ccc(cc1)c1scnc1C)C(C)(C)C    		 N-{3-[1-(4-{[3-(cyclopropylamino)-3-oxopropyl](methyl)amino}-6-{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-1,3,5-triazin-2-yl)piperidin-4-yl]propanoyl}-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
    41640 X5L 1 C13 H25 N3 O7 S2 InChI=1S/C13H25N3O7S2/c1-
    7(2)12(25(21,22)23)16-11(
    18)9(6-24)15-10(17)5-3-4-
    8(14)13(19)20/h7-9,12,24H
    ,3-6,14H2,1-2H3,(H,15,17)
    (H,16,18)(H,19,20)(H,21,2
    2,23)/t8-,9-,12-/m0/s1;
    SLYPAEUXHCDCFQ-AUTRQRHGSA-N    		 CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@@
    H](C(=O)O)N)S(=O)(=O)O; CC(C)C(NC(=O)C(C
    S)NC(=O)CCCC(C(=O)O)N)S(=O)(=O)O; CC(C)[
    CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O
    )[S](O)(=O)=O; CC(C)[C@@H](NC(=O)[C@H](C
    S)NC(=O)CCC[C@H](N)C(O)=O)[S](O)(=O)=O    		 (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{S})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
    41641 X5M 10 C15 H21 N4 O3 InChI=1S/C15H21N4O3/c1-4-
    18(5-2)12-7-6-11(9-13(12)
    19(21)22)15-10(3)8-14(20)
    16-17-15/h6-7,9-10H,4-5,8
    H2,1-3H3,(H,16,20)(H,21,2
    2)/t10-/m1/s1;
    OQEBJJKKKZAUSG-SNVBAGLBSA-N    		 CCN(CC)c1ccc(cc1[N](O)=O)C2=NNC(=O)C[C@H
    ]2C; CCN(CC)c1ccc(cc1[N](=O)O)C2=NNC(=O)
    CC2C; CCN(CC)c1ccc(cc1[N](=O)O)C2=NNC(=O
    )C[C@H]2C; CCN(CC)c1ccc(cc1[N](O)=O)C2=N
    NC(=O)C[CH]2C    		 (4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one
    41642 X5O
    CHEMBL3661754
    DB17576
    ZINC000150188638    		 4 C27 H29 N5 O InChI=1S/C27H29N5O/c1-17-
    14-24(22-4-3-5-22)25(26-2
    9-18(2)30-31-26)15-23(17)
    27(33)32-12-10-21(11-13-3
    2)20-8-6-19(16-28)7-9-20/
    h6-9,14-15,21-22H,3-5,10-
    13H2,1-2H3,(H,29,30,31);
    BBGOSBDSLYHMRA-UHFFFAOYSA-N    		 Cc1[nH]c(nn1)c2cc(c(C)cc2C3CCC3)C(=O)N4C
    CC(CC4)c5ccc(cc5)C#N; O=C(c1cc(c2nnc(C)[
    NH]2)c(cc1C)C1CCC1)N1CCC(CC1)c1ccc(C#N)c
    c1; Cc1cc(c(cc1C(=O)N2CCC(CC2)c3ccc(cc3)
    C#N)c4[nH]c(nn4)C)C5CCC5    		 denifanstat;
    4-{1-[(5M)-4-cyclobutyl-2-methyl-5-(5-methyl-4H-1,2,4-triazol-3-yl)benzene-1-carbonyl]piperidin-4-yl}benzonitrile
    41643 X5P
    CHEMBL77056
    ZINC000003175543    		 0 C7 H11 N O5 InChI=1S/C7H11NO5/c1-4(7(
    12)13)8-5(9)2-3-6(10)11/h
    4H,2-3H2,1H3,(H,8,9)(H,10
    ,11)(H,12,13)/t4-/m0/s1;
    KAOMVEQNJVSESC-BYPYZUCNSA-N    		 C[C@@H](C(=O)O)NC(=O)CCC(=O)O; C[C@H](NC
    (=O)CCC(O)=O)C(O)=O; C[CH](NC(=O)CCC(O)=
    O)C(O)=O; CC(C(=O)O)NC(=O)CCC(=O)O    		 4-oxidanylidene-4-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
    41644 X5R 0 C15 H12 F2 N2 O4 InChI=1S/C15H12F2N2O4/c1-
    19-12(3-4-13(20)23-2)18-1
    1(15(19)22)7-8-5-9(16)14(
    21)10(17)6-8/h3-7,21H,1-2
    H3/b4-3+,11-7-;
    LXQQJPJEYBZZSO-ZDVGJPJSSA-N    		 CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=
    C/C(=O)OC; O=C1C(=C\c2cc(F)c(O)c(F)c2)\N
    =C(/C=C/C(=O)OC)N1C; COC(=O)\C=C\C1=NC(=
    C\c2cc(F)c(O)c(F)c2)/C(=O)N1C; COC(=O)C=
    CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1C; CN1
    C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=CC(=O)O
    C    		 methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate
    41645 X5S 0 C25 H42 O17 S4 InChI=1S/C25H42O17S4/c26-
    6-1-39-22(17(33)11(6)27)4
    4-8-3-41-24(19(35)13(8)29
    )46-10-5-42-25(20(36)15(1
    0)31)45-9-4-40-23(18(34)1
    4(9)30)43-7-2-38-21(37)16
    (32)12(7)28/h6-37H,1-5H2/
    t6-,7-,8-,9-,10-,11+,12+,
    13+,14+,15+,16-,17-,18-,1
    9-,20-,21-,22+,23+,24+,25
    +/m1/s1;
    AFEUKIGCSANJHD-KUFDKHFESA-N    		 O[C@@H]1CO[C@@H](S[C@@H]2CO[C@@H](S[C@@H
    ]3CO[C@@H](S[C@@H]4CO[C@@H](S[C@@H]5CO[C
    @@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[
    C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[
    C@H]1O; C1C(C(C(C(O1)SC2COC(C(C2O)O)SC3C
    OC(C(C3O)O)SC4COC(C(C4O)O)SC5COC(C(C5O)O
    )O)O)O)O; C1[C@H]([C@@H]([C@H]([C@@H](O1
    )S[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)S[C@@H
    ]3CO[C@H]([C@@H]([C@H]3O)O)S[C@@H]4CO[C@
    H]([C@@H]([C@H]4O)O)S[C@@H]5CO[C@H]([C@@
    H]([C@H]5O)O)O)O)O)O; S(C2COC(SC1C(O)C(O
    )C(O)OC1)C(O)C2O)C5OCC(SC4OCC(SC3OCC(O)C
    (O)C3O)C(O)C4O)C(O)C5O; O[CH]1CO[CH](S[C
    H]2CO[CH](S[CH]3CO[CH](S[CH]4CO[CH](S[CH
    ]5CO[CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[
    CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O    		 beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr anosyl-(1->4)-4-thio-beta-D-xylopyranose;
    thio-linked xylopentaose
    41646 X5T 1 C37 H49 N9 O16 P2 InChI=1S/C37H49N9O16P2/c1
    -44-25-8-3-19(11-23(25)24
    (12-28(44)47)43-21-4-6-22
    (7-5-21)57-10-9-56-2)20-1
    3-42-46(14-20)37-33(51)31
    (49)27(61-37)16-59-64(54,
    55)62-63(52,53)58-15-26-3
    0(48)32(50)36(60-26)45-18
    -41-29-34(38)39-17-40-35(
    29)45/h3,8,11-14,17-18,21
    -22,26-27,30-33,36-37,43,
    48-51H,4-7,9-10,15-16H2,1
    -2H3,(H,52,53)(H,54,55)(H
    2,38,39,40)/t21-,22-,26-,
    27-,30-,31-,32-,33-,36-,3
    7-/m1/s1;
    WTFSRMVUMGMJHZ-YDMLZLAJSA-N    		 COCCO[C@@H]1CC[C@H](CC1)NC2=CC(=O)N(C)c3
    ccc(cc23)c4cnn(c4)[C@@H]5O[C@H](CO[P](O)
    (=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C
    @@H]6O)n7cnc8c(N)ncnc78)[C@@H](O)[C@H]5O
    ; CN1c2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC)
    c4cnn(c4)C5C(C(C(O5)COP(=O)(O)OP(=O)(O)O
    CC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O; CN1c
    2ccc(cc2C(=CC1=O)NC3CCC(CC3)OCCOC)c4cnn(
    c4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(
    O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O
    6)n7cnc8c7ncnc8N)O)O)O)O; COCCO[CH]1CC[C
    H](CC1)NC2=CC(=O)N(C)c3ccc(cc23)c4cnn(c4
    )[CH]5O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH
    ]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)[
    CH](O)[CH]5O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-2-oxidanylidene-quinolin-6-yl]pyrazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    41647 X5V 7 C17 H16 N2 O8 InChI=1S/C17H16N2O8/c20-1
    2-3-1-2-11(15(12)22)16(23
    )18-14(17(24)25)13(21)8-9
    -4-6-10(7-5-9)19(26)27/h1
    -7,13-14,20-22H,8H2,(H,18
    ,23)(H,24,25)/t13-,14+/m1
    /s1;
    IKEPVTXZQSIGBO-KGLIPLIRSA-N    		 Oc1c(cccc1O)C(=O)NC(C(=O)O)C(O)Cc1ccc(cc
    1)N(=O)=O; c1cc(c(c(c1)O)O)C(=O)N[C@@H](
    [C@@H](Cc2ccc(cc2)N(=O)=O)O)C(=O)O; O[C@
    H](Cc1ccc(cc1)[N](=O)=O)[C@H](NC(=O)c2cc
    cc(O)c2O)C(O)=O; c1cc(c(c(c1)O)O)C(=O)NC
    (C(Cc2ccc(cc2)N(=O)=O)O)C(=O)O; O[CH](Cc
    1ccc(cc1)[N](=O)=O)[CH](NC(=O)c2cccc(O)c
    2O)C(O)=O    		 N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine
    41648 X5W 2 C27 H25 B N3 O6 InChI=1S/C27H25BN3O6/c1-3
    1(16-17-7-5-4-6-8-17)27(3
    3)18-11-19(28(34)35)13-20
    (12-18)29-26(32)24-15-25(
    37-3)22-10-9-21(36-2)14-2
    3(22)30-24/h4-15,34H,16H2
    ,1-3H3,(H,29,32);
    ZSCFNVNMTWBBBO-UHFFFAOYSA-N    		 COc1ccc2c(OC)cc(nc2c1)C(=O)Nc3cc(cc(c3)C
    (=O)N(C)Cc4ccccc4)[B](O)=O; B(=O)(c1cc(c
    c(c1)NC(=O)c2cc(c3ccc(cc3n2)OC)OC)C(=O)N
    (C)Cc4ccccc4)O    		 [3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron
    41649 X5X 4 C24 H34 N4 O7 S InChI=1S/C24H34N4O7S/c1-1
    4(29)26-16(22(32)33)11-7-
    8-12-25-20(31)18(21-28-19
    (23(34)35)24(2,3)36-21)27
    -17(30)13-15-9-5-4-6-10-1
    5/h4-6,9-10,16,18-19,21,2
    8H,7-8,11-13H2,1-3H3,(H,2
    5,31)(H,26,29)(H,27,30)(H
    ,32,33)(H,34,35)/t16-,18+
    ,19-,21+/m0/s1;
    JXFMICAVKFQPRG-GZMOKQHVSA-N    		 CC(=O)N[C@@H](CCCCNC(=O)[C@H]([C@@H]1N[C
    @H](C(S1)(C)C)C(=O)O)NC(=O)Cc2ccccc2)C(=
    O)O; CC(=O)N[CH](CCCCNC(=O)[CH](NC(=O)Cc
    1ccccc1)[CH]2N[CH](C(O)=O)C(C)(C)S2)C(O)
    =O; CC(=O)NC(CCCCNC(=O)C(C1NC(C(S1)(C)C)
    C(=O)O)NC(=O)Cc2ccccc2)C(=O)O; CC(=O)N[C
    @@H](CCCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C
    @@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O    		 (2R,4S)-2-[(1R)-2-[[(5S)-5-acetamido-6-oxidanyl-6-oxidanylidene-hexyl]amino]-2-oxidanylidene-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    PenG-Lys
    41650 X5Y 2 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(20-2
    4-12-6-4-7-13-24)23-38-28
    (21-25-14-8-5-9-15-25)29(
    35)33-19-11-17-26-16-10-1
    8-32-22-26/h4-10,12-16,18
    ,22,27-28H,11,17,19-21,23
    H2,1-3H3,(H,33,35)(H,34,3
    6)/t27-,28+/m0/s1;
    BOLACONGUVQQHM-WUFINQPMSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)
    NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3cc
    cnc3; CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS
    [C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3; CC(C)
    (C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)N
    CCCc2cccnc2)Cc3ccccc3; C(SC(C(NCCCc1cncc
    c1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C)C
    )=O    		 tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    41651 X5Z 20 C15 H23 Co N8 O4 InChI=1S/C7H7N.2C4H8N2O2.
    Co.N3/c1-2-7-3-5-8-6-4-7;
    2*1-3(5-7)4(2)6-8;;1-3-2/
    h2-6H,1H2;2*7-8H,1-2H3;;/
    q;2*-2;+6;-1/b;2*4-3-;;;
    KKXSWROVWVQWSY-GLPMUSQESA-N    		 C=Cc1cc[n+](cc1)[Co]12(\N=[N+]=[N-])(N(O
    )C(C)=C(C)N1O)N(O)C(C)=C(C)N2O; CC1=C(C)
    N(O)[Co]2(N=[N+]=[N-])(N1O)(N(O)C(=C(C)N
    2O)C)[n+]3ccc(C=C)cc3; CC1=C(N([Co]2(N1O
    )(N(C(=C(N2O)C)C)O)(N=[N+]=[N-])[n+]3ccc
    (cc3)C=C)O)C    		 AZIDOBIS (DIMETHYLGLYOXIMATO) PYRIDINECOBALT
    41652 X60
    ZINC000006381097    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-5-
    7(8,4-2)6(9)10/h3-5,8H2,1
    -2H3,(H,9,10)/t7-/m0/s1;
    LBGMPMJSIJSELV-ZETCQYMHSA-N    		 CCC[C](N)(CC)C(O)=O; CCCC(CC)(C(=O)O)N;
    CCC[C@@](N)(CC)C(O)=O; CCC[C@@](CC)(C(=O
    )O)N; CCCC(N)(CC)C(=O)O    		 2-ethyl-L-norvaline
    41653 X62
    ZINC000095920635    		 1 C12 H9 Cl2 N5 O3 InChI=1S/C12H9Cl2N5O3/c13
    -8-2-9(7(11(15)20)1-10(8)
    19(21)22)16-3-6-4-17-12(1
    4)18-5-6/h1-2,4-5,16H,3H2
    ,(H2,15,20);
    FZWJCGAXJODLPL-UHFFFAOYSA-N    		 Clc1ncc(cn1)CNc2cc(Cl)c([N+]([O-])=O)cc2
    C(=O)N; NC(=O)c1cc(c(Cl)cc1NCc2cnc(Cl)nc
    2)[N+]([O-])=O; c1c(c(cc(c1[N+](=O)[O-])
    Cl)NCc2cnc(nc2)Cl)C(=O)N    		 4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-nitrobenzamide
    41654 X63
    ZINC000095920641    		 1 C14 H17 N7 O4 InChI=1S/C14H17N7O4/c15-1
    3(23)9-3-12(21(24)25)11(1
    7-1-2-22)4-10(9)18-5-8-6-
    19-14(16)20-7-8/h3-4,6-7,
    17-18,22H,1-2,5H2,(H2,15,
    23)(H2,16,19,20);
    STRAQIMXXYJKPS-UHFFFAOYSA-N    		 NC(=O)c1cc(c(NCCO)cc1NCc2cnc(N)nc2)[N+](
    [O-])=O; [O-][N+](=O)c2c(NCCO)cc(NCc1cnc
    (nc1)N)c(C(=O)N)c2; c1c(c(cc(c1[N+](=O)[
    O-])NCCO)NCc2cnc(nc2)N)C(=O)N    		 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-[(2-hydroxyethyl)amino]-5-nitrobenzamide
    41655 X64
    CHEMBL2377825
    ZINC000095920805    		 2 C16 H13 N5 O5 S2 InChI=1S/C16H13N5O5S2/c17
    -15-14(13(22)11-3-1-2-4-1
    2(11)21(23)24)27-16(20-15
    )19-9-5-7-10(8-6-9)28(18,
    25)26/h1-8H,17H2,(H,19,20
    )(H2,18,25,26);
    JXJHPQHLHQTQQI-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=
    O)(=O)N)N)[N+](=O)[O-]; Nc1nc(Nc2ccc(cc2
    )[S](N)(=O)=O)sc1C(=O)c3ccccc3[N+]([O-])
    =O; [O-][N+](=O)c1ccccc1C(=O)c2sc(nc2N)N
    c3ccc(cc3)S(=O)(=O)N    		 4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    41656 X65
    ZINC000095920767    		 1 C14 H14 N4 O5 S InChI=1S/C14H14N4O5S/c15-
    14(19)12-7-10(18(20)21)3-
    6-13(12)17-8-9-1-4-11(5-2
    -9)24(16,22)23/h1-7,17H,8
    H2,(H2,15,19)(H2,16,22,23
    );
    CWGIVRBYIAXEMP-UHFFFAOYSA-N    		 NC(=O)c1cc(ccc1NCc2ccc(cc2)[S](N)(=O)=O)
    [N+]([O-])=O; c1cc(ccc1CNc2ccc(cc2C(=O)N
    )[N+](=O)[O-])S(=O)(=O)N; O=S(=O)(N)c1cc
    c(cc1)CNc2ccc([N+]([O-])=O)cc2C(=O)N    		 5-nitro-2-[(4-sulfamoylbenzyl)amino]benzamide
    41657 X66
    CHEMBL1551934    		 1 C9 H9 N5 O2 InChI=1S/C9H9N5O2/c10-8-1
    2-7(13-9(11)14-8)5-3-4(15
    )1-2-6(5)16/h1-3,15-16H,(
    H4,10,11,12,13,14);
    FFMXQJGTUTXUCC-UHFFFAOYSA-N    		 c1cc(c(cc1O)c2nc(nc(n2)N)N)O; n1c(nc(nc1
    c2c(O)ccc(O)c2)N)N; Nc1nc(N)nc(n1)c2cc(O
    )ccc2O    		 2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol
    41658 X67
    CHEMBL1315002    		 1 C9 H8 F N5 O InChI=1S/C9H8FN5O/c10-4-1
    -2-6(16)5(3-4)7-13-8(11)1
    5-9(12)14-7/h1-3,16H,(H4,
    11,12,13,14,15);
    LESNOWHOOHPPHR-UHFFFAOYSA-N    		 c1cc(c(cc1F)c2nc(nc(n2)N)N)O; Nc1nc(N)nc
    (n1)c2cc(F)ccc2O; Fc1cc(c(O)cc1)c2nc(nc(
    n2)N)N    		 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol
    41659 X68 1 C16 H15 Br F N3 O3 InChI=1S/C16H15BrFN3O3/c1
    7-11-6-4-10(5-7-11)15(16(
    23)21-24)20-14(22)9-19-13
    -3-1-2-12(18)8-13/h1-8,15
    ,19,24H,9H2,(H,20,22)(H,2
    1,23)/t15-/m1/s1;
    CJYHJSOVGCDGDR-OAHLLOKOSA-N    		 Brc1ccc(cc1)C(NC(=O)CNc1cccc(F)c1)C(=O)N
    O; ONC(=O)[C@H](NC(=O)CNc1cccc(F)c1)c2cc
    c(Br)cc2; ONC(=O)[CH](NC(=O)CNc1cccc(F)c
    1)c2ccc(Br)cc2; c1cc(cc(c1)F)NCC(=O)NC(c
    2ccc(cc2)Br)C(=O)NO; c1cc(cc(c1)F)NCC(=O
    )N[C@H](c2ccc(cc2)Br)C(=O)NO    		 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide
    41660 X69
    ZINC000095921308    		 1 C14 H14 N4 O4 InChI=1S/C14H14N4O4/c1-22
    -13-6-11(17-8-9-3-2-4-16-
    7-9)10(14(15)19)5-12(13)1
    8(20)21/h2-7,17H,8H2,1H3,
    (H2,15,19);
    FWSRAPWAIHFJQW-UHFFFAOYSA-N    		 COc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cccn
    c2; COc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)
    C(N)=O; [O-][N+](=O)c2c(OC)cc(NCc1cccnc1
    )c(C(=O)N)c2    		 4-methoxy-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    41661 X6A
    ZINC000095920636    		 1 C12 H11 Cl N6 O3 InChI=1S/C12H11ClN6O3/c13
    -8-2-9(7(11(14)20)1-10(8)
    19(21)22)16-3-6-4-17-12(1
    5)18-5-6/h1-2,4-5,16H,3H2
    ,(H2,14,20)(H2,15,17,18);
    JNHRQRICVGMRKT-UHFFFAOYSA-N    		 NC(=O)c1cc(c(Cl)cc1NCc2cnc(N)nc2)[N+]([O
    -])=O; c1c(c(cc(c1[N+](=O)[O-])Cl)NCc2cn
    c(nc2)N)C(=O)N; [O-][N+](=O)c2c(Cl)cc(NC
    c1cnc(nc1)N)c(C(=O)N)c2    		 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-chloro-5-nitrobenzamide
    41662 X6B
    ZINC000095920714    		 1 C16 H14 F N5 O3 S2 InChI=1S/C16H14FN5O3S2/c1
    7-9-2-1-3-11(8-9)20-15(23
    )13-14(18)22-16(26-13)21-
    10-4-6-12(7-5-10)27(19,24
    )25/h1-8H,18H2,(H,20,23)(
    H,21,22)(H2,19,24,25);
    UERTXDNWFMBKLO-UHFFFAOYSA-N    		 Fc1cccc(c1)NC(=O)c2sc(nc2N)Nc3ccc(cc3)S(
    =O)(=O)N; c1cc(cc(c1)F)NC(=O)c2c(nc(s2)N
    c3ccc(cc3)S(=O)(=O)N)N; Nc1nc(Nc2ccc(cc2
    )[S](N)(=O)=O)sc1C(=O)Nc3cccc(F)c3    		 4-amino-N-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
    41663 X6C
    CHEMBL3108878
    ZINC000095920951    		 4 C17 H19 N3 O4 InChI=1S/C17H19N3O4/c1-11
    (21)20-9-14(22)6-15(20)17
    (23)19-7-12-2-4-13(5-3-12
    )16-8-18-10-24-16/h2-5,8,
    10,14-15,22H,6-7,9H2,1H3,
    (H,19,23)/t14-,15+/m1/s1;
    KFYARNZFJDIZMC-CABCVRRESA-N    		 CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2
    )c3ocnc3; CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2
    )c3cnco3)O; CC(=O)N1C[C@@H](C[C@H]1C(=O)
    NCc2ccc(cc2)c3cnco3)O; O=C(N1CC(O)CC1C(=
    O)NCc3ccc(c2ocnc2)cc3)C; CC(=O)N1C[CH](O
    )C[CH]1C(=O)NCc2ccc(cc2)c3ocnc3    		 (2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    41664 X6D
    CHEMBL1083772    		 1 C28 H30 Br Cl N6 O InChI=1S/C28H30BrClN6O/c2
    9-24-17-31-28-25(26(24)36
    -11-9-34(10-12-36)18-21-3
    -7-23(30)8-4-21)32-27(33-
    28)22-5-1-20(2-6-22)19-35
    -13-15-37-16-14-35/h1-8,1
    7H,9-16,18-19H2,(H,31,32,
    33);
    IZRXRZKKTJHSGV-UHFFFAOYSA-N    		 Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34
    )c5ccc(CN6CCOCC6)cc5)cc1; Clc1ccc(cc1)CN
    6CCN(c2c(Br)cnc3nc(nc23)c4ccc(cc4)CN5CCO
    CC5)CC6; c1cc(ccc1CN2CCOCC2)c3[nH]c4c(n3
    )c(c(cn4)Br)N5CCN(CC5)Cc6ccc(cc6)Cl    		 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE;
    CTT137444
    41665 X6E
    ZINC000001674864    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-3-5-
    7(8,4-2)6(9)10/h3-5,8H2,1
    -2H3,(H,9,10)/t7-/m1/s1;
    LBGMPMJSIJSELV-SSDOTTSWSA-N    		 CCC[C@](N)(CC)C(O)=O; CCC[C](N)(CC)C(O)=
    O; CCCC(CC)(C(=O)O)N; CCC[C@](CC)(C(=O)O
    )N; CCCC(N)(CC)C(=O)O    		 2-ethyl-D-norvaline
    41666 X6G
    CHEMBL3622929
    ZINC000263620854    		 1 C20 H24 N6 O InChI=1S/C20H24N6O/c1-13-
    6-14(2)8-17(7-13)22-20-21
    -5-4-19(23-20)26-10-16(15
    (3)24-26)9-25-11-18(27)12
    -25/h4-8,10,18,27H,9,11-1
    2H2,1-3H3,(H,21,22,23);
    OQBGPKGYCQBCOV-UHFFFAOYSA-N    		 Cc1cc(C)cc(Nc2nccc(n2)n3cc(CN4CC(O)C4)c(
    C)n3)c1; n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3
    )C)Nc4cc(cc(c4)C)C; Cc1cc(cc(c1)Nc2nccc(
    n2)n3cc(c(n3)C)CN4CC(C4)O)C    		 1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
    41667 X6H 0 C13 H14 N5 O8 P InChI=1S/C13H14N5O8P/c19-
    6-3-9(26-7(6)4-25-27(22,2
    3)24)18-5-14-10-11(18)16-
    13-15-8(20)1-2-17(13)12(1
    0)21/h1-2,5-7,9,19H,3-4H2
    ,(H,15,16,20)(H2,22,23,24
    )/t6-,7+,9+/m0/s1;
    NJGWJRXLEBYAKE-LKEWCRSYSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c
    nc3C(=O)N4C=CC(=O)NC4=Nc23; c1nc2c(n1C3C
    C(C(O3)COP(=O)(O)O)O)N=C4NC(=O)C=CN4C2=O
    ; O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3
    C(=O)N4C=CC(=O)NC4=Nc23; O=P(O)(O)OCC1OC
    (CC1O)n1cnc2c1N=C1NC(=O)C=CN1C2=O; c1nc2
    c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
    )N=C4NC(=O)C=CN4C2=O    		 (4aM,9M)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,5-dihydropyrimido[1,2-a]purine-6,10-dione
    41668 X6I 1 C13 H20 N3 O7 P S InChI=1S/C13H20N3O7PS/c1-
    8-12(17)10(9(4-16-8)6-23-
    24(20,21)22)5-15-2-3-25-7
    -11(14)13(18)19/h4-5,11,1
    7H,2-3,6-7,14H2,1H3,(H,18
    ,19)(H2,20,21,22)/b15-5+/
    t11-/m0/s1;
    BWEPWNLQXWSAOF-QZSDQICDSA-N    		 Oc1c(/C=N/CCSCC(N)C(=O)O)c(cnc1C)COP(=O)
    (O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/CCSC
    [C@@H](C(=O)O)N)O; Cc1ncc(CO[P](O)(O)=O)
    c(C=NCCSC[C@H](N)C(O)=O)c1O; Cc1ncc(CO[P
    ](O)(O)=O)c(C=NCCSC[CH](N)C(O)=O)c1O; Cc
    1c(c(c(cn1)COP(=O)(O)O)C=NCCSCC(C(=O)O)N
    )O    		 S-{2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]ethyl}-L-cysteine
    41669 X6J 1 C35 H41 N3 O3 S InChI=1S/C35H41N3O3S/c1-3
    5(2,3)41-34(40)38-30(23-2
    9-18-9-17-28-16-7-8-19-31
    (28)29)25-42-32(22-26-12-
    5-4-6-13-26)33(39)37-21-1
    1-15-27-14-10-20-36-24-27
    /h4-10,12-14,16-20,24,30,
    32H,11,15,21-23,25H2,1-3H
    3,(H,37,39)(H,38,40)/t30-
    ,32+/m1/s1;
    XDOKSTKEPWQDPB-BHYZAODMSA-N    		 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3
    ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)
    N[C@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc
    3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)N[CH]
    (CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c
    ccc4ccccc34; CC(C)(C)OC(=O)N[C@@H](CS[C@
    @H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4
    ccccc34; C(C(Cc1cccc2ccccc12)NC(OC(C)(C)
    C)=O)SC(C(=O)NCCCc3cccnc3)Cc4ccccc4    		 tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    41670 X6K
    CHEMBL573339
    DB17046
    ZINC000003963016    		 5 C19 H16 N4 O3 InChI=1S/C19H16N4O3/c24-1
    3-4-1-3-12(11-13)17-21-15
    -14-5-2-6-20-19(14)26-16(
    15)18(22-17)23-7-9-25-10-
    8-23/h1-6,11,24H,7-10H2;
    TUVCWJQQGGETHL-UHFFFAOYSA-N    		 n1c(nc3c4cccnc4oc3c1N2CCOCC2)c5cccc(O)c5
    ; c1cc(cc(c1)O)c2nc3c4cccnc4oc3c(n2)N5CC
    OCC5; Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5nccc
    c5c4n2    		 3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDIN-2-YL)PHENOL;
    PI-103
    41671 X6L
    CHEMBL3359158
    ZINC000223061276    		 1 C19 H15 N5 O2 S InChI=1S/C19H15N5O2S/c20-
    18-22-16-15(17(26)24-18)2
    1-19(23-16)27-10-14(25)13
    -8-6-12(7-9-13)11-4-2-1-3
    -5-11/h1-9H,10H2,(H4,20,2
    1,22,23,24,26);
    JPQMPGXXKRYOGX-UHFFFAOYSA-N    		 NC1=Nc2[nH]c(SCC(=O)c3ccc(cc3)c4ccccc4)n
    c2C(=O)N1; c1ccc(cc1)c2ccc(cc2)C(=O)CSc3
    [nH]c4c(n3)C(=O)NC(=N4)N; O=C(c2ccc(c1cc
    ccc1)cc2)CSc4nc3c(N=C(N)NC3=O)n4    		 2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one
    41672 X6M 2 C52 H59 F4 N9 O7 S InChI=1S/C52H59F4N9O7S/c1
    -27-23-64(24-28(2)63(27)8
    )41-16-14-33(18-40(41)61-
    48(70)37-21-57-43(67)20-3
    8(37)52(54,55)56)36-17-34
    (13-15-39(36)53)47(69)58-
    22-44(68)62-46(51(5,6)7)5
    0(72)65-25-35(66)19-42(65
    )49(71)60-29(3)31-9-11-32
    (12-10-31)45-30(4)59-26-7
    3-45/h9-18,20-21,26-29,35
    ,42,46,66H,19,22-25H2,1-8
    H3,(H,57,67)(H,58,69)(H,6
    0,71)(H,61,70)(H,62,68)/t
    27-,28+,29-,35+,42-,46+/m
    0/s1;
    HBHSDSLZXDASLT-FLKKWHKHSA-N    		 C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)C3=C
    NC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCC(=
    O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)N[CH](
    C)c6ccc(cc6)c7scnc7C)C(C)(C)C; N1(C(C)CN
    (CC1C)c2ccc(cc2NC(C3=CNC(=O)C=C3C(F)(F)F
    )=O)c4c(ccc(c4)C(NCC(NC(C(=O)N7C(C(NC(C)
    c5ccc(cc5)c6scnc6C)=O)CC(O)C7)C(C)(C)C)=
    O)=O)F)C; Cc1c(scn1)c2ccc(cc2)[C@H](C)NC
    (=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C
    )NC(=O)CNC(=O)c4ccc(c(c4)c5ccc(c(c5)NC(=
    O)C6=CNC(=O)C=C6C(F)(F)F)N7C[C@H](N([C@H
    ](C7)C)C)C)F)O; C[C@@H]1CN(C[C@H](C)N1C)
    c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4
    cc(ccc4F)C(=O)NCC(=O)N[C@H](C(=O)N5C[C@H
    ](O)C[C@H]5C(=O)N[C@@H](C)c6ccc(cc6)c7sc
    nc7C)C(C)(C)C; Cc1c(scn1)c2ccc(cc2)C(C)N
    C(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CNC(=
    O)c4ccc(c(c4)c5ccc(c(c5)NC(=O)C6=CNC(=O)
    C=C6C(F)(F)F)N7CC(N(C(C7)C)C)C)F)O    		 N-(6-fluoro-3'-{[6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbonyl]amino}-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-carbonyl)glycyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide;
    Protac MS67
    41673 X6O 1 C28 H42 F3 N5 O6 InChI=1S/C28H42F3N5O6/c1-
    26(2,3)20(34-25(42)28(29,
    30)31)24(41)36-13-15-17(2
    7(15,4)5)18(36)22(39)33-1
    6(12-14-8-6-9-32-21(14)38
    )19(37)23(40)35-10-7-11-3
    5/h14-20,37H,6-13H2,1-5H3
    ,(H,32,38)(H,33,39)(H,34,
    42)/t14-,15-,16-,17-,18-,
    19+,20+/m0/s1;
    IAIXUKUDGNIVRC-ZYRLFZHTSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@
    @H]3CCCNC3=O)[C@H](C(=O)N4CCC4)O)C; CC1(
    C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)
    F)C(=O)NC(CC3CCCNC3=O)C(C(=O)N4CCC4)O)C;
    CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C
    @H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CC
    CNC3=O)[C@@H](O)C(=O)N4CCC4)C2(C)C; CC(C
    )(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH
    ]([CH]1C(=O)N[CH](C[CH]3CCCNC3=O)[CH](O)
    C(=O)N4CCC4)C2(C)C; CC1(C)C2C(C(=O)NC(CC
    3CCCNC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(
    NC(=O)C(F)(F)F)C(C)(C)C    		 (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41674 X6P
    CHEMBL4162292    		 4 C12 H11 N O2 InChI=1S/C12H11NO2/c1-13-
    7-3-6-11(13)9-4-2-5-10(8-
    9)12(14)15/h2-8H,1H3,(H,1
    4,15);
    UIRGFNLTEWMULM-UHFFFAOYSA-N    		 Cn1cccc1c2cccc(c2)C(=O)O; Cn1cccc1c2cccc
    (c2)C(O)=O    		 3-(1-methylpyrrol-2-yl)benzoic acid
    41675 X6Q 2 C24 H21 N O7 InChI=1S/C24H21NO7/c1-25-
    22(26)14-31-19-10-17(9-18
    (11-19)23(27)28)16-7-8-20
    (24(29)30)21(12-16)32-13-
    15-5-3-2-4-6-15/h2-12H,13
    -14H2,1H3,(H,25,26)(H,27,
    28)(H,29,30);
    MQPAJUHCROZLSV-UHFFFAOYSA-N    		 O=C(O)c1cc(cc(OCC(=O)NC)c1)c1cc(OCc2cccc
    c2)c(cc1)C(=O)O; CNC(=O)COc1cc(cc(c1)C(=
    O)O)c2ccc(c(c2)OCc3ccccc3)C(=O)O; CNC(=O
    )COc1cc(cc(c1)c2ccc(C(O)=O)c(OCc3ccccc3)
    c2)C(O)=O    		 (1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid
    41676 X6R 4 C16 H11 F N4 InChI=1S/C16H11FN4/c17-13
    -2-1-11-8-20-15(7-12(11)1
    6(13)18)21-6-4-10-3-5-19-
    9-14(10)21/h1-9H,18H2;
    KAXAUWZJVWGFDO-UHFFFAOYSA-N    		 Nc1c(F)ccc2cnc(cc12)n3ccc4ccncc34; Nc1c2
    cc(ncc2ccc1F)n1ccc2ccncc21; c1cc(c(c2c1c
    nc(c2)n3ccc4c3cncc4)N)F    		 6-fluoro-3-(1H-pyrrolo[2,3-c]pyridin-1-yl)isoquinolin-5-amine
    41677 X6S 2 C35 H41 N3 O3 S InChI=1S/C35H41N3O3S/c1-3
    5(2,3)41-34(40)38-30(23-2
    9-18-9-17-28-16-7-8-19-31
    (28)29)25-42-32(22-26-12-
    5-4-6-13-26)33(39)37-21-1
    1-15-27-14-10-20-36-24-27
    /h4-10,12-14,16-20,24,30,
    32H,11,15,21-23,25H2,1-3H
    3,(H,37,39)(H,38,40)/t30-
    ,32+/m0/s1;
    XDOKSTKEPWQDPB-XDFJSJKPSA-N    		 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3
    ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)
    N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2
    )Cc3cccc4ccccc34; C(C(=O)NCCCc1cnccc1)(C
    c2ccccc2)SCC(Cc4c3c(cccc3)ccc4)NC(OC(C)(
    C)C)=O; CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1
    cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc
    4; CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc
    1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34    		 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    41678 X6T 1 C30 H46 F3 N5 O6 InChI=1S/C30H46F3N5O6/c1-
    27(2,3)21(36-26(44)30(31,
    32)33)25(43)38-12-16-18(2
    9(16,6)7)19(38)23(41)35-1
    7(11-15-9-8-10-34-22(15)4
    0)20(39)24(42)37-13-28(4,
    5)14-37/h15-21,39H,8-14H2
    ,1-7H3,(H,34,40)(H,35,41)
    (H,36,44)/t15-,16-,17-,18
    -,19-,20+,21+/m0/s1;
    KOJLJTKYOSKMNV-YTNBPZCUSA-N    		 CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]
    2[CH]([CH]1C(=O)N[CH](C[CH]3CCCNC3=O)[CH
    ](O)C(=O)N4CC(C)(C)C4)C2(C)C; CC1(CN(C1)
    C(=O)C(C(CC2CCCNC2=O)NC(=O)C3C4C(C4(C)C)
    CN3C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)O)C; C
    C1(CN(C1)C(=O)[C@@H]([C@H](C[C@@H]2CCCNC
    2=O)NC(=O)[C@@H]3[C@@H]4[C@@H](C4(C)C)CN
    3C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)O)C;
    CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C
    @H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CC
    CNC3=O)[C@@H](O)C(=O)N4CC(C)(C)C4)C2(C)C
    ; CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O
    )N3CC(C)(C)C3)N(CC21)C(=O)C(NC(=O)C(F)(F
    )F)C(C)(C)C    		 (1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41679 X6U 1 C21 H20 N2 O4 S InChI=1S/C21H20N2O4S/c1-1
    2(2)16-5-4-6-17-18(20(21(
    24)25)23-19(16)17)13-7-8-
    14(11-28(3,26)27)15(9-13)
    10-22/h4-9,12,23H,11H2,1-
    3H3,(H,24,25);
    HXAVAVWRQUMWIV-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)CS(
    =O)(=O)C)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O
    )=O)c2c3ccc(C[S](C)(=O)=O)c(c3)C#N    		 3-[3-cyano-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    41680 X6V 2 C33 H40 N4 O3 S InChI=1S/C33H40N4O3S/c1-3
    3(2,3)40-32(39)37-27(20-2
    6-22-36-29-16-8-7-15-28(2
    6)29)23-41-30(19-24-11-5-
    4-6-12-24)31(38)35-18-10-
    14-25-13-9-17-34-21-25/h4
    -9,11-13,15-17,21-22,27,3
    0,36H,10,14,18-20,23H2,1-
    3H3,(H,35,38)(H,37,39)/t2
    7-,30+/m0/s1;
    UPIUQMILMIDZJI-BHBYDHKZSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3c[nH]c4ccccc34; CC(C)(
    C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CS[C@H
    ](Cc3ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)O
    C(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc
    2cccnc2)Cc3c[nH]c4ccccc34; CC(C)(C)OC(=O
    )NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O
    )NCCCc4cccnc4; C(SCC(Cc2c1c(cccc1)nc2)NC
    (OC(C)(C)C)=O)(C(=O)NCCCc3cnccc3)Cc4cccc
    c4    		 tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    41681 X6W
    ZINC000012370327    		 1 C12 H15 N3 InChI=1S/C12H15N3/c1-13-9
    -11-8-12(14-15(11)2)10-6-
    4-3-5-7-10/h3-8,13H,9H2,1
    -2H3;
    QFUHILGXHQHXHY-UHFFFAOYSA-N    		 CNCc1cc(nn1C)c2ccccc2; n2c(c1ccccc1)cc(n
    2C)CNC    		 methyl-3-methyl-5-phenyl-2H-pyrazol-4-methyl amine
    41682 X6X
    ZINC000003861074    		 9 C6 H13 N O5 InChI=1S/C6H13NO5/c7-3-5(
    10)4(9)2(1-8)12-6(3)11/h2
    -6,8-11H,1,7H2/t2-,3-,4+,
    5-,6+/m1/s1;
    MSWZFWKMSRAUBD-DVKNGEFBSA-N    		 N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O; C(C
    1C(C(C(C(O1)O)N)O)O)O; C([C@@H]1[C@@H]([
    C@@H]([C@H]([C@H](O1)O)N)O)O)O; OC1C(OC(
    C(C1O)N)O)CO; N[C@H]1[C@@H](O)O[C@H](CO)
    [C@H](O)[C@@H]1O    		 2-amino-2-deoxy-alpha-D-galactopyranose;
    alpha-D-galactosamine;
    2-amino-2-deoxy-alpha-D-galactose;
    2-amino-2-deoxy-D-galactose;
    2-amino-2-deoxy-galactose
    41683 X6Y 2 C6 H12 O8 S InChI=1S/C6H12O8S/c1-2-3(
    7)4(8)5(6(9)13-2)14-15(10
    ,11)12/h2-9H,1H3,(H,10,11
    ,12)/t2-,3+,4+,5-,6+/m0/s
    1;
    CRKVWMQHXZHLCV-SXUWKVJYSA-N    		 CC1C(C(C(C(O1)O)OS(=O)(=O)O)O)O; C[C@@H]
    1O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O)
    [C@@H]1O; C[C@H]1[C@H]([C@H]([C@@H]([C@@
    H](O1)O)OS(=O)(=O)O)O)O; C1(C)C(O)C(C(C(
    O1)O)OS(=O)(O)=O)O; C[CH]1O[CH](O)[CH](O
    [S](O)(=O)=O)[CH](O)[CH]1O    		 2-O-sulfo-alpha-L-fucopyranose;
    6-deoxy-2-O-sulfo-alpha-L-galactopyranose
    41684 X70 1 C28 H40 F5 N5 O6 InChI=1S/C28H40F5N5O6/c1-
    25(2,3)19(36-24(44)28(31,
    32)33)23(43)38-10-14-16(2
    6(14,4)5)17(38)21(41)35-1
    5(9-13-7-6-8-34-20(13)40)
    18(39)22(42)37-11-27(29,3
    0)12-37/h13-19,39H,6-12H2
    ,1-5H3,(H,34,40)(H,35,41)
    (H,36,44)/t13-,14-,15-,16
    -,17-,18+,19+/m0/s1;
    GUMSXYQAJLBYRA-UYYZUGKPSA-N    		 CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N
    3CC(F)(F)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F
    )C(C)(C)C; CC1([C@@H]2[C@H]1[C@H](N(C2)C
    (=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N
    [C@@H](C[C@@H]3CCCNC3=O)[C@H](C(=O)N4CC(
    C4)(F)F)O)C; CC(C)(C)[C@H](NC(=O)C(F)(F)
    F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H
    ](C[C@@H]3CCCNC3=O)[C@@H](O)C(=O)N4CC(F)
    (F)C4)C2(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C)
    (C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCCNC3=O)
    C(C(=O)N4CC(C4)(F)F)O)C; CC(C)(C)[CH](NC
    (=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O
    )N[CH](C[CH]3CCCNC3=O)[CH](O)C(=O)N4CC(F
    )(F)C4)C2(C)C    		 (1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41685 X71 1 C32 H41 N3 O3 S InChI=1S/C32H41N3O3S/c1-3
    2(2,3)38-31(37)35-29(21-2
    6-14-8-5-9-15-26)24-39-23
    -28(20-25-12-6-4-7-13-25)
    30(36)34-19-11-17-27-16-1
    0-18-33-22-27/h4-10,12-16
    ,18,22,28-29H,11,17,19-21
    ,23-24H2,1-3H3,(H,34,36)(
    H,35,37)/t28-,29-/m0/s1;
    BNWPKAULGXNAGV-VMPREFPWSA-N    		 C(c1ccccc1)C(C(=O)NCCCc2cnccc2)CSCC(NC(O
    C(C)(C)C)=O)Cc3ccccc3; CC(C)(C)OC(=O)N[C
    @@H](Cc1ccccc1)CSC[C@H](Cc2ccccc2)C(=O)N
    CCCc3cccnc3; CC(C)(C)OC(=O)N[CH](CSC[CH]
    (Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3;
    CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCC(Cc2ccccc
    2)C(=O)NCCCc3cccnc3; CC(C)(C)OC(=O)N[C@H
    ](CSC[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)C
    c3ccccc3    		 tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    41686 X72
    ZINC000095920637    		 1 C12 H10 Cl N5 O3 InChI=1S/C12H10ClN5O3/c13
    -9-2-10(17-5-7-3-15-6-16-
    4-7)8(12(14)19)1-11(9)18(
    20)21/h1-4,6,17H,5H2,(H2,
    14,19);
    LHAHDJVJZXCZNC-UHFFFAOYSA-N    		 [O-][N+](=O)c2c(Cl)cc(NCc1cncnc1)c(C(=O)
    N)c2; c1c(c(cc(c1[N+](=O)[O-])Cl)NCc2cnc
    nc2)C(=O)N; NC(=O)c1cc(c(Cl)cc1NCc2cncnc
    2)[N+]([O-])=O    		 4-chloro-5-nitro-2-[(pyrimidin-5-ylmethyl)amino]benzamide
    41687 X73
    ZINC000095920674    		 1 C13 H11 Cl N4 O3 InChI=1S/C13H11ClN4O3/c14
    -12-4-1-8(7-17-12)6-16-11
    -3-2-9(18(20)21)5-10(11)1
    3(15)19/h1-5,7,16H,6H2,(H
    2,15,19);
    RLTGDIGMSOHYGA-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2ccc(nc
    2)Cl; NC(=O)c1cc(ccc1NCc2ccc(Cl)nc2)[N+]
    ([O-])=O; Clc1ncc(cc1)CNc2ccc([N+]([O-])
    =O)cc2C(=O)N    		 2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide
    41688 X74 2 C35 H41 N3 O3 S InChI=1S/C35H41N3O3S/c1-3
    5(2,3)41-34(40)38-30(23-2
    9-18-9-17-28-16-7-8-19-31
    (28)29)25-42-32(22-26-12-
    5-4-6-13-26)33(39)37-21-1
    1-15-27-14-10-20-36-24-27
    /h4-10,12-14,16-20,24,30,
    32H,11,15,21-23,25H2,1-3H
    3,(H,37,39)(H,38,40)/t30-
    ,32-/m1/s1;
    XDOKSTKEPWQDPB-XLJNKUFUSA-N    		 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3
    ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)
    N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2ccc
    nc2)Cc3cccc4ccccc34; CC(C)(C)OC(=O)N[CH]
    (CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c
    ccc4ccccc34; CC(C)(C)OC(=O)N[C@H](Cc1ccc
    c2c1cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCCc4c
    ccnc4; CC(OC(NC(CSC(C(NCCCc1cnccc1)=O)Cc
    2ccccc2)Cc3cccc4c3cccc4)=O)(C)C    		 tert-butyl [(2R)-1-(naphthalen-1-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    41689 X75
    ZINC000095920788    		 1 C13 H10 Cl2 N4 O3 InChI=1S/C13H10Cl2N4O3/c1
    4-9-4-10(8(13(16)20)3-11(
    9)19(21)22)17-5-7-1-2-12(
    15)18-6-7/h1-4,6,17H,5H2,
    (H2,16,20);
    JGCFEPVKTSZCHG-UHFFFAOYSA-N    		 Clc1ncc(cc1)CNc2cc(Cl)c([N+]([O-])=O)cc2
    C(=O)N; NC(=O)c1cc(c(Cl)cc1NCc2ccc(Cl)nc
    2)[N+]([O-])=O; c1cc(ncc1CNc2cc(c(cc2C(=
    O)N)[N+](=O)[O-])Cl)Cl    		 4-chloro-2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide
    41690 X76 1 C13 H13 N3 O InChI=1S/C13H13N3O/c14-13
    (17)11-5-1-2-6-12(11)16-9
    -10-4-3-7-15-8-10/h1-8,16
    H,9H2,(H2,14,17);
    DWAAUQSYDGHPKE-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)N)NCc2cccnc2; NC(=O)c1cc
    ccc1NCc2cccnc2; O=C(N)c2c(NCc1cccnc1)ccc
    c2    		 2-[(pyridin-3-ylmethyl)amino]benzamide
    41691 X77 13 C27 H33 N5 O2 InChI=1S/C27H33N5O2/c1-27
    (2,3)20-11-13-22(14-12-20
    )32(26(34)23-17-29-18-30-
    23)24(19-8-7-15-28-16-19)
    25(33)31-21-9-5-4-6-10-21
    /h7-8,11-18,21,24H,4-6,9-
    10H2,1-3H3,(H,29,30)(H,31
    ,33)/t24-/m1/s1;
    MUNFBYOTGGMQOS-XMMPIXPASA-N    		 CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)
    c3cccnc3)C(=O)c4c[nH]cn4; CC(C)(C)c1ccc(
    cc1)N([C@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O
    )c4c[nH]cn4; CC(C)(C)c1ccc(cc1)N(C(c2ccc
    nc2)C(=O)NC3CCCCC3)C(=O)c4c[nH]cn4; C(=O
    )(N(C(c1cccnc1)C(NC2CCCCC2)=O)c3ccc(C(C)
    (C)C)cc3)c4cncn4; CC(C)(C)c1ccc(cc1)N([C
    @@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH
    ]cn4    		 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
    41692 X78 1 C21 H19 N3 O3 S InChI=1S/C21H19N3O3S/c1-1
    0(2)12-6-4-7-13-16(18(20(
    26)27)24-17(12)13)14-8-5-
    9-15-19(14)28-21(23-15)22
    -11(3)25/h4-10,24H,1-3H3,
    (H,26,27)(H,22,23,25);
    HEFVFNSNKMPULT-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3cccc4c3sc(n4)NC(
    =O)C)C(=O)O; CC(C)c1cccc2c1[nH]c(C(O)=O)
    c2c3cccc4nc(NC(C)=O)sc34    		 3-(2-acetamido-1,3-benzothiazol-7-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    41693 X7A
    ZINC000206367211    		 10 C13 H28 B N2 O5 InChI=1S/C13H28BN2O5/c15-
    13(12(17)18,6-2-3-8-14(19
    ,20)21)7-11-16-9-4-1-5-10
    -16/h19-21H,1-11,15H2,(H,
    17,18)/q-1/t13-/m1/s1;
    SCRPJEVETAWLOZ-CYBMUJFWSA-N    		 [B-](CCCCC(CCN1CCCCC1)(C(=O)O)N)(O)(O)O;
    [B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N)(O)
    (O)O; N[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)
    C(O)=O; N[C](CCCC[B-](O)(O)O)(CCN1CCCCC1
    )C(O)=O; O=C(O)C(N)(CCN1CCCCC1)CCCC[B-](
    O)(O)O    		 [(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
    41694 X7B
    CHEMBL5266997    		 4 C28 H36 B N2 O11 S InChI=1S/C28H36BN2O11S/c1
    -17(2)14-31(43(37,38)19-8
    -9-22-21(13-19)26(33)42-2
    9(22,35)36)15-24(32)23(12
    -18-6-4-3-5-7-18)30-28(34
    )41-25-16-40-27-20(25)10-
    11-39-27/h3-9,13,17,20,23
    -25,27,32,35-36H,10-12,14
    -16H2,1-2H3,(H,30,34)/q-1
    /t20-,23-,24+,25-,27+/m0/
    s1;
    YAKWEBDNMFOPCT-AYENOPNPSA-N    		 [B-]1(c2ccc(cc2C(=O)O1)S(=O)(=O)N(C[C@H]
    ([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[
    C@H]4CCO5)O)CC(C)C)(O)O; CC(C)CN(C[CH](O
    )[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[C
    H]23)[S](=O)(=O)c4ccc5c(c4)C(=O)O[B-]5(O
    )O; CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC
    (=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=
    O)c4ccc5c(c4)C(=O)O[B-]5(O)O; [B-]1(c2cc
    c(cc2C(=O)O1)S(=O)(=O)N(CC(C)C)CC(C(Cc3c
    cccc3)NC(=O)OC4COC5C4CCO5)O)(O)O    		 [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-1-phenyl-butan-2-yl]carbamate
    41695 X7C 2 C12 H5 Cl F2 N2 S InChI=1S/C12H5ClF2N2S/c13
    -6-4-9-12(16-5-18-9)17-11
    (6)10-7(14)2-1-3-8(10)15/
    h1-5H;
    GXXFOBBMWYBHKQ-UHFFFAOYSA-N    		 c1cc(c(c(c1)F)c2c(cc3c(n2)ncs3)Cl)F; Fc1
    cccc(F)c1c2nc3ncsc3cc2Cl    		 5-[2,6-bis(fluoranyl)phenyl]-6-chloranyl-[1,3]thiazolo[4,5-b]pyridine
    41696 X7D 2 C35 H41 N3 O3 S InChI=1S/C35H41N3O3S/c1-3
    5(2,3)41-34(40)38-30(23-2
    9-18-9-17-28-16-7-8-19-31
    (28)29)25-42-32(22-26-12-
    5-4-6-13-26)33(39)37-21-1
    1-15-27-14-10-20-36-24-27
    /h4-10,12-14,16-20,24,30,
    32H,11,15,21-23,25H2,1-3H
    3,(H,37,39)(H,38,40)/t30-
    ,32-/m0/s1;
    XDOKSTKEPWQDPB-CDZUIXILSA-N    		 CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3
    ccccc3)C(=O)NCCCc4cccnc4; CC(C)(C)OC(=O)
    N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2
    )Cc3cccc4ccccc34; CC(C)(C)OC(=O)N[C@@H](
    Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc3)C(=O)
    NCCCc4cccnc4; CC(C)(C)OC(=O)N[C@H](CS[C@
    @H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4
    ccccc34; CC(C)(OC(NC(Cc1cccc2c1cccc2)CSC
    (C(=O)NCCCc3cnccc3)Cc4ccccc4)=O)C    		 tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
    41697 X7E
    ZINC000103560887    		 2 C19 H18 F2 N2 O2 S InChI=1S/C19H18F2N2O2S/c1
    -10-16(18(25)12-6-7-14(20
    )15(21)9-12)17(22-19(26)2
    3(10)2)11-4-3-5-13(24)8-1
    1/h3-9,17-18,24-25H,1-2H3
    ,(H,22,26)/t17-,18+/m1/s1;
    WGZRWWKQRQTPSR-MSOLQXFVSA-N    		 CN1C(=C([CH](O)c2ccc(F)c(F)c2)[CH](NC1=S
    )c3cccc(O)c3)C; CN1C(=C([C@@H](O)c2ccc(F
    )c(F)c2)[C@H](NC1=S)c3cccc(O)c3)C; S=C2N
    C(c1cccc(O)c1)C(=C(N2C)C)C(O)c3ccc(F)c(F
    )c3; CC1=C(C(NC(=S)N1C)c2cccc(c2)O)C(c3c
    cc(c(c3)F)F)O; CC1=C([C@H](NC(=S)N1C)c2c
    ccc(c2)O)[C@H](c3ccc(c(c3)F)F)O    		 (4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE;
    (R)-(3,4-DIFLUOROPHENYL)(4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL)
    41698 X7G
    CHEMBL3622959
    ZINC000169709013    		 1 C20 H22 N8 O InChI=1S/C20H22N8O/c1-13-
    15(9-27-11-17(29)12-27)10
    -28(25-13)19-5-6-21-20(24
    -19)23-16-3-4-18-14(7-16)
    8-22-26(18)2/h3-8,10,17,2
    9H,9,11-12H2,1-2H3,(H,21,
    23,24);
    FFTGDASJRVPWKO-UHFFFAOYSA-N    		 Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)cnn4C)C
    N5CC(C5)O; n1c(nc(cc1)n2nc(c(c2)CN3CC(O)
    C3)C)Nc5cc4cnn(c4cc5)C; Cn1ncc2cc(Nc3ncc
    c(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12    		 1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
    41699 X7H
    CHEMBL5287201    		 2 C29 H38 Cl N3 O8 S InChI=1S/C29H38ClN3O8S/c1
    -19(2)16-33(42(37,38)22-1
    0-8-21(9-11-22)31-27(35)1
    5-30)17-25(34)24(14-20-6-
    4-3-5-7-20)32-29(36)41-26
    -18-40-28-23(26)12-13-39-
    28/h3-11,19,23-26,28,34H,
    12-18H2,1-2H3,(H,31,35)(H
    ,32,36)/t23-,24-,25+,26-,
    28+/m0/s1;
    WHBOWVZTONSXMQ-NLMMERCGSA-N    		 ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(
    O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12; CC(C)
    CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2C
    O[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)
    NC(=O)CCl; CC(C)CN(C[C@@H](O)[C@H](Cc1cc
    ccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S
    ](=O)(=O)c4ccc(NC(=O)CCl)cc4; CC(C)CN(C[
    CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3
    OCC[CH]23)[S](=O)(=O)c4ccc(NC(=O)CCl)cc4
    ; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2
    CCO3)O)S(=O)(=O)c4ccc(cc4)NC(=O)CCl    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
    41700 X7I 1 C23 H23 N7 O5 InChI=1S/C23H23N7O5/c31-1
    8-16(10-34-23(33)25-6-5-1
    3-9-26-15-4-2-1-3-14(13)1
    5)35-22(19(18)32)30-12-27
    -17-20-24-7-8-29(20)11-28
    -21(17)30/h1-4,7-9,11-12,
    16,18-19,22,26,31-32H,5-6
    ,10H2,(H,25,33)/t16-,18-,
    19-,22-/m1/s1;
    PDQVMZAZVYVBOK-WGQQHEPDSA-N    		 c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3
    )n4cnc5c4ncn6c5ncc6)O)O; c1ccc2c(c1)c(c[
    nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H]([C@@H]
    (O3)n4cnc5c4ncn6c5ncc6)O)O; O[CH]1[CH](O
    )[CH](O[CH]1COC(=O)NCCc2c[nH]c3ccccc23)n
    4cnc5c6nccn6cnc45; O[C@H]1[C@@H](O)[C@@H
    ](O[C@@H]1COC(=O)NCCc2c[nH]c3ccccc23)n4c
    nc5c6nccn6cnc45    		 [(2~{R},3~{S},4~{R},5~{R})-5-imidazo[2,1-f]purin-3-yl-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
    41701 X7J 2 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(20-2
    4-12-6-4-7-13-24)23-38-28
    (21-25-14-8-5-9-15-25)29(
    35)33-19-11-17-26-16-10-1
    8-32-22-26/h4-10,12-16,18
    ,22,27-28H,11,17,19-21,23
    H2,1-3H3,(H,33,35)(H,34,3
    6)/t27-,28-/m1/s1;
    BOLACONGUVQQHM-VSGBNLITSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)
    N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2ccc
    nc2)Cc3ccccc3; CC(C)(C)OC(=O)NC(Cc1ccccc
    1)CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3; C(C(C
    c1ccccc1)NC(OC(C)(C)C)=O)SC(C(NCCCc2cncc
    c2)=O)Cc3ccccc3; CC(C)(C)OC(=O)N[C@H](Cc
    1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCCc3ccc
    nc3    		 tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    41702 X7L 1 C27 H35 F N4 O3 S2 InChI=1S/C27H35FN4O3S2/c1
    -32(2)24-10-6-5-9-22(24)2
    9-19-11-14-26(21(28)15-19
    )37(33,34)31-27-30-23-13-
    12-20(16-25(23)36-27)35-1
    7-18-7-3-4-8-18/h11-16,18
    ,22,24,29H,3-10,17H2,1-2H
    3,(H,30,31)/t22-,24-/m0/s
    1;
    DYROPBGPVFEZHO-UPVQGACJSA-N    		 CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(c2)F)S(=O
    )(=O)Nc3nc4ccc(cc4s3)OCC5CCCC5; CN(C)[CH
    ]1CCCC[CH]1Nc2ccc(c(F)c2)[S](=O)(=O)Nc3s
    c4cc(OCC5CCCC5)ccc4n3; CN(C)C1CCCCC1Nc1c
    cc(c(F)c1)S(=O)(=O)Nc1nc2ccc(cc2s1)OCC1C
    CCC1; CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(F)c
    2)[S](=O)(=O)Nc3sc4cc(OCC5CCCC5)ccc4n3;
    CN(C)C1CCCCC1Nc2ccc(c(c2)F)S(=O)(=O)Nc3n
    c4ccc(cc4s3)OCC5CCCC5    		 N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonamide
    41703 X7M 1 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(20-2
    4-12-6-4-7-13-24)23-38-28
    (21-25-14-8-5-9-15-25)29(
    35)33-19-11-17-26-16-10-1
    8-32-22-26/h4-10,12-16,18
    ,22,27-28H,11,17,19-21,23
    H2,1-3H3,(H,33,35)(H,34,3
    6)/t27-,28-/m0/s1;
    BOLACONGUVQQHM-NSOVKSMOSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3ccccc3; C(C(C(=O)NCCCc
    1cnccc1)SCC(Cc2ccccc2)NC(=O)OC(C)(C)C)c3
    ccccc3; CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(C
    c2ccccc2)C(=O)NCCCc3cccnc3; CC(C)(C)OC(=
    O)N[C@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2c
    ccnc2)Cc3ccccc3; CC(C)(C)OC(=O)N[C@@H](C
    c1ccccc1)CS[C@@H](Cc2ccccc2)C(=O)NCCCc3c
    ccnc3    		 tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    41704 X7N
    CHEMBL2133556
    ZINC000020224140    		 4 C26 H28 F3 N3 O2 InChI=1S/C26H28F3N3O2/c1-
    19-23(25(33)30-22-10-5-9-
    21(17-22)26(27,28)29)18-2
    4(20-7-3-2-4-8-20)32(19)1
    2-6-11-31-13-15-34-16-14-
    31/h2-5,7-10,17-18H,6,11-
    16H2,1H3,(H,30,33);
    NCZYSQOTAYFTNM-UHFFFAOYSA-N    		 Cc1n(CCCN2CCOCC2)c(cc1C(=O)Nc3cccc(c3)C(
    F)(F)F)c4ccccc4; FC(F)(F)c1cc(ccc1)NC(=O
    )c1cc(c2ccccc2)n(CCCN2CCOCC2)c1C; Cc1c(c
    c(n1CCCN2CCOCC2)c3ccccc3)C(=O)Nc4cccc(c4
    )C(F)(F)F    		 2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
    41705 X7O
    DB03184
    ZINC000033821558    		 0 C6 H12 N2 O2 InChI=1S/C6H12N2O2/c1-3-2
    -4(7)8-5(3)6(9)10/h3-5,8H
    ,2,7H2,1H3,(H,9,10)/t3-,4
    -,5-/m1/s1;
    ZELPFFKOULVLMW-UOWFLXDJSA-N    		 C[CH]1C[CH](N)N[CH]1C(O)=O; C[C@@H]1C[C@
    @H](N[C@H]1C(=O)O)N; CC1CC(NC1C(=O)O)N;
    C[C@@H]1C[C@H](N)N[C@H]1C(O)=O; O=C(O)C1
    NC(N)CC1C    		 5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID
    41706 X7P 1 C31 H39 N3 O3 S InChI=1S/C31H39N3O3S/c1-3
    1(2,3)37-30(36)34-27(20-2
    4-12-6-4-7-13-24)23-38-28
    (21-25-14-8-5-9-15-25)29(
    35)33-19-11-17-26-16-10-1
    8-32-22-26/h4-10,12-16,18
    ,22,27-28H,11,17,19-21,23
    H2,1-3H3,(H,33,35)(H,34,3
    6)/t27-,28+/m1/s1;
    BOLACONGUVQQHM-IZLXSDGUSA-N    		 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=
    O)NCCCc2cccnc2)Cc3ccccc3; CC(C)(C)OC(=O)
    NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3cc
    cnc3; CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1
    ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3; CC(C
    )(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@@H](Cc2c
    cccc2)C(=O)NCCCc3cccnc3; C(SC(C(NCCCc1cn
    ccc1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C
    )C)=O    		 tert-butyl [(2R)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
    41707 X7R
    CHEMBL5094715    		 1 C25 H29 Cl2 F N2 O4 S InChI=1S/C25H29Cl2FN2O4S/
    c1-15(18-9-19(26)11-20(27
    )10-18)30-7-5-16(6-8-30)1
    4-34-24-13-23(28)22(12-21
    (24)17-3-4-17)25(31)29-35
    (2,32)33/h9-13,15-17H,3-8
    ,14H2,1-2H3,(H,29,31)/t15
    -/m0/s1;
    SXOAHIZWCZOILH-HNNXBMFYSA-N    		 CC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(cc2
    C2CC2)C(=O)NS(C)(=O)=O)CC1; C[C@@H](c1cc
    (cc(c1)Cl)Cl)N2CCC(CC2)COc3cc(c(cc3C4CC4
    )C(=O)NS(=O)(=O)C)F; CC(c1cc(cc(c1)Cl)Cl
    )N2CCC(CC2)COc3cc(c(cc3C4CC4)C(=O)NS(=O)
    (=O)C)F; C[CH](N1CCC(CC1)COc2cc(F)c(cc2C
    3CC3)C(=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4
    ; C[C@H](N1CCC(CC1)COc2cc(F)c(cc2C3CC3)C
    (=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4    		 5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide
    41708 X7V
    CHEMBL5206501    		 1 C32 H27 N3 O3 InChI=1S/C32H27N3O3/c1-23
    (24-10-4-2-5-11-24)34-31(
    36)30(27-14-8-20-33-22-27
    )35(32(37)29-15-9-21-38-2
    9)28-18-16-26(17-19-28)25
    -12-6-3-7-13-25/h2-23,30H
    ,1H3,(H,34,36)/t23-,30+/m
    0/s1;
    RYGJIKURQDMMQZ-YUDQIZAISA-N    		 C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N
    (c3ccc(cc3)c4ccccc4)C(=O)c5ccco5; CC(c1c
    cccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccc
    cc4)C(=O)c5ccco5; c5(C(N(C(=O)c1ccco1)c3
    ccc(c2ccccc2)cc3)C(NC(C)c4ccccc4)=O)cncc
    c5; C[C@H](NC(=O)[C@H](N(C(=O)c1occc1)c2
    ccc(cc2)c3ccccc3)c4cccnc4)c5ccccc5; C[CH
    ](NC(=O)[CH](N(C(=O)c1occc1)c2ccc(cc2)c3
    ccccc3)c4cccnc4)c5ccccc5    		 N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
    41709 X7W 1 C25 H26 Cl F4 N5 O2 S InChI=1S/C25H26ClF4N5O2S/
    c1-35(2)22-11-16(15-4-3-5
    -17(10-15)25(28,29)30)6-7
    -20(22)33-21-13-19(27)23(
    12-18(21)26)38(36,37)34-2
    4-8-9-31-14-32-24/h3-5,8-
    10,12-14,16,20,22,33H,6-7
    ,11H2,1-2H3,(H,31,32,34)/
    t16-,20-,22-/m0/s1;
    SIZNYQOMIBVCNQ-BUKVSMQUSA-N    		 O=S(=O)(Nc1ccncn1)c1cc(Cl)c(NC2CCC(CC2N(
    C)C)c2cccc(c2)C(F)(F)F)cc1F; CN(C)C1CC(C
    CC1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F)c4
    cccc(c4)C(F)(F)F; CN(C)[C@H]1C[C@H](CC[C
    @@H]1Nc2cc(c(cc2Cl)S(=O)(=O)Nc3ccncn3)F)
    c4cccc(c4)C(F)(F)F; CN(C)[C@H]1C[C@H](CC
    [C@@H]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccn
    cn3)c4cccc(c4)C(F)(F)F; CN(C)[CH]1C[CH](
    CC[CH]1Nc2cc(F)c(cc2Cl)[S](=O)(=O)Nc3ccn
    cn3)c4cccc(c4)C(F)(F)F    		 5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide
    41710 X7Y
    CHEMBL1673039
    ZINC000066066276    		 2 C25 H29 N7 O2 InChI=1S/C25H29N7O2/c1-29
    -11-13-32(14-12-29)17-9-1
    0-19(22(15-17)34-4)27-25-
    26-16-21-23(28-25)30(2)20
    -8-6-5-7-18(20)24(33)31(2
    1)3/h5-10,15-16H,11-14H2,
    1-4H3,(H,26,27,28);
    DDTPGANIPBKTNU-UHFFFAOYSA-N    		 COc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N(C)c
    3n2)N5CCN(C)CC5; n3c(Nc2c(cc(N1CCN(C)CC1
    )cc2)OC)ncc4c3N(C)c5c(C(N4C)=O)cccc5; CN
    1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(c5c
    cccc5C(=O)N4C)C    		 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    41711 X80 1 C27 H34 Cl F2 N3 O4 S InChI=1S/C27H34ClF2N3O4S/
    c1-33(2)24-10-6-5-9-23(24
    )31-18-11-12-26(22(30)13-
    18)38(35,36)32-27(34)19-1
    4-20(28)25(15-21(19)29)37
    -16-17-7-3-4-8-17/h11-15,
    17,23-24,31H,3-10,16H2,1-
    2H3,(H,32,34)/t23-,24-/m0
    /s1;
    ONUSAXHNRAIZSE-ZEQRLZLVSA-N    		 CN(C)C1CCCCC1Nc1ccc(c(F)c1)S(=O)(=O)NC(=
    O)c1cc(Cl)c(OCC2CCCC2)cc1F; CN(C)[C@H]1C
    CCC[C@@H]1Nc2ccc(c(c2)F)S(=O)(=O)NC(=O)c
    3cc(c(cc3F)OCC4CCCC4)Cl; CN(C)C1CCCCC1Nc
    2ccc(c(c2)F)S(=O)(=O)NC(=O)c3cc(c(cc3F)O
    CC4CCCC4)Cl; CN(C)[C@H]1CCCC[C@@H]1Nc2cc
    c(c(F)c2)[S](=O)(=O)NC(=O)c3cc(Cl)c(OCC4
    CCCC4)cc3F; CN(C)[CH]1CCCC[CH]1Nc2ccc(c(
    F)c2)[S](=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC
    4)cc3F    		 5-chloro-4-(cyclopentylmethoxy)-N-(4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonyl)-2-fluorobenzamide
    41712 X81 0 C39 H74 O8 P InChI=1S/C39H75O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-38(40)45-
    35-37(36-46-48(42,43)44)4
    7-39(41)34-32-30-28-26-24
    -22-20-18-16-14-12-10-8-6
    -4-2/h18,20,37H,3-17,19,2
    1-36H2,1-2H3,(H2,42,43,44
    )/p-1/t37-/m1/s1;
    HHMKVXGZZUOMHM-DIPNUNPCSA-M    		 O=P([O-])(O)OCC(OC(=O)CCCCCCC/C=C/CCCCCC
    CC)COC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCCCC
    CCCCCCC(=O)OC[C@H](CO[P](O)([O-])=O)OC(=
    O)CCCCCCC\C=C\CCCCCCCC; CCCCCCCCCCCCCCCC
    CC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCC=
    CCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H]
    (CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCC=CCCCC
    CCCC; CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]
    (O)([O-])=O)OC(=O)CCCCCCCC=CCCCCCCCC    		 1-STEAROYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHATE
    41713 X83 1 C24 H41 F N4 O6 InChI=1S/C24H41FN4O6/c1-1
    3(25)10-11-16(18(30)21(32
    )26-5)27-20(31)17-15-9-7-
    8-14(15)12-29(17)22(33)19
    (24(2,3)4)28-23(34)35-6/h
    13-19,30H,7-12H2,1-6H3,(H
    ,26,32)(H,27,31)(H,28,34)
    /t13-,14+,15+,16+,17+,18-
    ,19-/m1/s1;
    RMJXELKXXMTVDO-JXBLTTDBSA-N    		 C[C@H](CC[C@@H]([C@H](C(=O)NC)O)NC(=O)[C
    @@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C
    )C)NC(=O)OC)F; CNC(=O)[CH](O)[CH](CC[CH]
    (C)F)NC(=O)[CH]1[CH]2CCC[CH]2CN1C(=O)[CH
    ](NC(=O)OC)C(C)(C)C; CC(CCC(C(C(=O)NC)O)
    NC(=O)C1C2CCCC2CN1C(=O)C(C(C)(C)C)NC(=O)
    OC)F; CNC(=O)C(O)C(CCC(C)F)NC(=O)C1C2CCC
    C2CN1C(=O)C(NC(=O)OC)C(C)(C)C; CNC(=O)[C
    @H](O)[C@H](CC[C@@H](C)F)NC(=O)[C@@H]1[C
    @H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC)C(C
    )(C)C    		 methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
    41714 X84
    ZINC000095920786    		 1 C16 H19 N5 O4 InChI=1S/C16H19N5O4/c17-1
    6(23)12-7-15(21(24)25)14(
    19-5-2-6-22)8-13(12)20-10
    -11-3-1-4-18-9-11/h1,3-4,
    7-9,19-20,22H,2,5-6,10H2,
    (H2,17,23);
    IFKSVNMHRIABRM-UHFFFAOYSA-N    		 NC(=O)c1cc(c(NCCCO)cc1NCc2cccnc2)[N+]([O
    -])=O; [O-][N+](=O)c2c(NCCCO)cc(NCc1cccn
    c1)c(C(=O)N)c2; c1cc(cnc1)CNc2cc(c(cc2C(
    =O)N)[N+](=O)[O-])NCCCO    		 4-[(3-hydroxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    41715 X85
    ZINC000095920785    		 1 C20 H26 N6 O4 InChI=1S/C20H26N6O4/c21-2
    0(27)16-11-19(26(28)29)18
    (23-5-2-6-25-7-9-30-10-8-
    25)12-17(16)24-14-15-3-1-
    4-22-13-15/h1,3-4,11-13,2
    3-24H,2,5-10,14H2,(H2,21,
    27);
    CJWWRAGBHVIPTP-UHFFFAOYSA-N    		 c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-
    ])NCCCN3CCOCC3; NC(=O)c1cc(c(NCCCN2CCOCC
    2)cc1NCc3cccnc3)[N+]([O-])=O; [O-][N+](=
    O)c2cc(C(=O)N)c(NCc1cccnc1)cc2NCCCN3CCOC
    C3    		 4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    41716 X86
    ZINC000095921343    		 1 C17 H21 N5 O4 InChI=1S/C17H21N5O4/c1-26
    -7-3-6-20-15-9-14(21-11-1
    2-4-2-5-19-10-12)13(17(18
    )23)8-16(15)22(24)25/h2,4
    -5,8-10,20-21H,3,6-7,11H2
    ,1H3,(H2,18,23);
    IRKLIGPGIXNXTP-UHFFFAOYSA-N    		 COCCCNc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2
    cccnc2; [O-][N+](=O)c2c(NCCCOC)cc(NCc1cc
    cnc1)c(C(=O)N)c2; COCCCNc1cc(NCc2cccnc2)
    c(cc1[N+]([O-])=O)C(N)=O    		 4-[(3-methoxypropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    41717 X87
    ZINC000095920784    		 1 C16 H20 N6 O3 InChI=1S/C16H20N6O3/c17-4
    -2-6-20-14-8-13(21-10-11-
    3-1-5-19-9-11)12(16(18)23
    )7-15(14)22(24)25/h1,3,5,
    7-9,20-21H,2,4,6,10,17H2,
    (H2,18,23);
    RAPSXQPDFJOVLN-UHFFFAOYSA-N    		 NCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C
    (N)=O; c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+]
    (=O)[O-])NCCCN; [O-][N+](=O)c2c(NCCCN)cc
    (NCc1cccnc1)c(C(=O)N)c2    		 4-[(3-aminopropyl)amino]-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    41718 X88
    CHEMBL2137768    		 1 C12 H11 N5 O3 InChI=1S/C12H11N5O3/c13-1
    2(18)10-5-9(17(19)20)1-2-
    11(10)16-7-8-6-14-3-4-15-
    8/h1-6,16H,7H2,(H2,13,18);
    PNGOOMNEARANOE-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cnccn2
    ; [O-][N+](=O)c2ccc(NCc1nccnc1)c(C(=O)N)
    c2; NC(=O)c1cc(ccc1NCc2cnccn2)[N+]([O-])
    =O    		 5-nitro-2-[(pyrazin-2-ylmethyl)amino]benzamide
    41719 X89
    CHEMBL368348
    ZINC000000896740    		 1 C18 H14 Cl4 N2 O InChI=1S/C18H14Cl4N2O/c19
    -13-2-1-12(16(21)7-13)10-
    25-18(9-24-6-5-23-11-24)1
    5-4-3-14(20)8-17(15)22/h1
    -8,11,18H,9-10H2/t18-/m0/
    s1;
    BYBLEWFAAKGYCD-SFHVURJKSA-N    		 Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl
    )c(Cl)c1; Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(
    Cl)cc3Cl)c(Cl)c1; c1cc(c(cc1Cl)Cl)COC(Cn
    2ccnc2)c3ccc(cc3Cl)Cl; c1cc(c(cc1Cl)Cl)C
    O[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl; Clc1ccc
    (c(Cl)c1)C(OCc2ccc(Cl)cc2Cl)Cn3ccnc3    		 1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
    41720 X8A
    ZINC000206367263    		 5 C14 H30 B N2 O5 InChI=1S/C14H30BN2O5/c1-1
    6-14(13(18)19,7-3-4-9-15(
    20,21)22)8-12-17-10-5-2-6
    -11-17/h16,20-22H,2-12H2,
    1H3,(H,18,19)/q-1/t14-/m1
    /s1;
    XUSDRKPOXSYXRQ-CQSZACIVSA-N    		 CN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=
    O; O=C(O)C(NC)(CCN1CCCCC1)CCCC[B-](O)(O)
    O; CN[C](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O
    )=O; [B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N
    C)(O)(O)O; [B-](CCCCC(CCN1CCCCC1)(C(=O)O
    )NC)(O)(O)O    		 [(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
    41721 X8B 2 C14 H15 N2 O7 P InChI=1S/C14H15N2O7P/c1-7
    -13(17)11(10(5-16-7)6-23-
    24(20,21)22)3-8-2-9(14(18
    )19)4-12(8)15/h3-5,15,17H
    ,2,6H2,1H3,(H,18,19)(H2,2
    0,21,22)/b8-3+,15-12+;
    NSAJRPMHFRLIPA-LEGHTLSWSA-N    		 [H]\N=C\1/C=C(C/C1=C\c2c(cnc(c2O)C)COP(=
    O)(O)O)C(=O)O; Cc1ncc(CO[P](O)(O)=O)c(C=
    C2CC(=CC2=N)C(O)=O)c1O; Oc1c(\C=C2/CC(=C
    C2=N)C(=O)O)c(cnc1C)COP(=O)(O)O; Cc1c(c(
    c(cn1)COP(=O)(O)O)C=C2CC(=CC2=N)C(=O)O)O
    ; Cc1ncc(CO[P](O)(O)=O)c(/C=C/2CC(=CC/2=
    N)C(O)=O)c1O    		 (3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid;
    3-Amino-4-fluorocyclopentenecarboxylic Acid
    41722 X8D
    CHEMBL487274
    ZINC000045498142    		 1 C11 H9 N3 O InChI=1S/C11H9N3O/c1-7-6-
    10-12-13-11(15)14(10)9-5-
    3-2-4-8(7)9/h2-6H,1H3,(H,
    13,15);
    VPUMZLVLKCMKFQ-UHFFFAOYSA-N    		 CC1=CC2=NNC(=O)N2c3c1cccc3; CC1=CC2=NNC(
    =O)N2c3ccccc13; O=C1N2c3c(C(=CC2=NN1)C)c
    ccc3    		 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
    41723 X8E
    CHEMBL1223458
    ZINC000038527076    		 1 C16 H12 N4 O InChI=1S/C16H12N4O/c1-10-
    8-15-18-19-16(21)20(15)14
    -9-12(2-3-13(10)14)11-4-6
    -17-7-5-11/h2-9H,1H3,(H,1
    9,21);
    PKZCGWBROCHAKF-UHFFFAOYSA-N    		 CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccncc4; O=
    C1N2c4c(C(=CC2=NN1)C)ccc(c3ccncc3)c4; CC
    1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4    		 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
    41724 X8F 1 C24 H41 F N4 O6 InChI=1S/C24H41FN4O6/c1-1
    3(25)10-11-16(18(30)21(32
    )26-5)27-20(31)17-15-9-7-
    8-14(15)12-29(17)22(33)19
    (24(2,3)4)28-23(34)35-6/h
    13-19,30H,7-12H2,1-6H3,(H
    ,26,32)(H,27,31)(H,28,34)
    /t13-,14-,15-,16-,17-,18+
    ,19+/m0/s1;
    RMJXELKXXMTVDO-UYYZUGKPSA-N    		 CNC(=O)[CH](O)[CH](CC[CH](C)F)NC(=O)[CH]
    1[CH]2CCC[CH]2CN1C(=O)[CH](NC(=O)OC)C(C)
    (C)C; CNC(=O)[C@H](O)[C@H](CC[C@H](C)F)N
    C(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H
    ](NC(=O)OC)C(C)(C)C; C[C@@H](CC[C@@H]([C
    @H](C(=O)NC)O)NC(=O)[C@@H]1[C@H]2CCC[C@H
    ]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC)F; CC(
    CCC(C(C(=O)NC)O)NC(=O)C1C2CCCC2CN1C(=O)C
    (C(C)(C)C)NC(=O)OC)F; CNC(=O)C(O)C(CCC(C
    )F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C
    )(C)C    		 methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
    41725 X8G
    CHEMBL3622961
    ZINC000169709014    		 2 C20 H21 Cl N8 O InChI=1S/C20H21ClN8O/c1-1
    2-13(8-28-10-15(30)11-28)
    9-29(25-12)18-5-6-22-20(2
    4-18)23-14-3-4-17-16(7-14
    )19(21)26-27(17)2/h3-7,9,
    15,30H,8,10-11H2,1-2H3,(H
    ,22,23,24);
    UCXIKENKSBLXSM-UHFFFAOYSA-N    		 Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)
    Cl)CN5CC(C5)O; Cn1nc(Cl)c2cc(Nc3nccc(n3)
    n4cc(CN5CC(O)C5)c(C)n4)ccc12; Clc5nn(c1c
    5cc(cc1)Nc2nccc(n2)n3nc(c(c3)CN4CC(O)C4)
    C)C    		 1-[(1-{2-[(3-chloro-1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
    41726 X8H 1 C14 H19 N2 O7 P InChI=1S/C14H19N2O7P/c1-7
    -13(17)11(10(5-16-7)6-23-
    24(20,21)22)3-8-2-9(14(18
    )19)4-12(8)15/h5,8-9,15,1
    7H,2-4,6H2,1H3,(H,18,19)(
    H2,20,21,22)/b15-12-/t8-,
    9+/m0/s1;
    CTOWFYUCLIAQOJ-XPIHRMQRSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C[CH]2C[CH](CC2=N
    )C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c(C[C@
    @H]2C[C@H](CC2=N)C(O)=O)c1O; Cc1c(c(c(cn
    1)COP(=O)(O)O)C[C@@H]2C[C@H](CC2=N)C(=O)
    O)O; Oc1c(CC2CC(CC2=N)C(=O)O)c(cnc1C)COP
    (=O)(O)O; Cc1c(c(c(cn1)COP(=O)(O)O)CC2CC
    (CC2=N)C(=O)O)O    		 (1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid
    41727 X8I
    ZINC000058651001    		 1 C17 H13 N3 O2 InChI=1S/C17H13N3O2/c1-10
    -7-16-18-19-17(22)20(16)1
    5-6-5-12(9-14(10)15)11-3-
    2-4-13(21)8-11/h2-9,21H,1
    H3,(H,19,22);
    UWWPFTOELGGCIL-UHFFFAOYSA-N    		 CC1=CC2=NNC(=O)N2c3c1cc(cc3)c4cccc(c4)O;
    O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)c
    c4; CC1=CC2=NNC(=O)N2c3ccc(cc13)c4cccc(O
    )c4    		 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
    41728 X8J
    CHEMBL4634326    		 2 C26 H31 N7 O2 InChI=1S/C26H31N7O2/c1-5-
    33-22-17-27-26(29-24(22)3
    1(3)21-9-7-6-8-19(21)25(3
    3)34)28-20-11-10-18(16-23
    (20)35-4)32-14-12-30(2)13
    -15-32/h6-11,16-17H,5,12-
    15H2,1-4H3,(H,27,28,29);
    REPCEIPSIPNRSG-UHFFFAOYSA-N    		 CCN1c2cnc(nc2N(c3ccccc3C1=O)C)Nc4ccc(cc4
    OC)N5CCN(CC5)C; n3c(Nc2c(cc(N1CCN(C)CC1)
    cc2)OC)ncc4c3N(C)c5c(C(N4CC)=O)cccc5; CC
    N1C(=O)c2ccccc2N(C)c3nc(Nc4ccc(cc4OC)N5C
    CN(C)CC5)ncc13    		 5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    41729 X8K 1 C25 H20 N4 O2 InChI=1S/C25H20N4O2/c26-1
    5-18-1-3-20(4-2-18)23-16-
    27-24-10-9-22(17-29(23)24
    )19-5-7-21(8-6-19)25(30)2
    8-11-13-31-14-12-28/h1-10
    ,16-17H,11-14H2;
    FWRFPHJSGLYXTD-UHFFFAOYSA-N    		 c1cc(ccc1C#N)c2cnc3n2cc(cc3)c4ccc(cc4)C(
    =O)N5CCOCC5; O=C(N1CCOCC1)c2ccc(cc2)c3cc
    c4ncc(n4c3)c5ccc(cc5)C#N    		 4-[6-(4-morpholin-4-ylcarbonylphenyl)imidazo[1,2-a]pyridin-3-yl]benzenecarbonitrile
    41730 X8L 1 C6 H10 O6 InChI=1S/C6H10O6/c7-1-2(8
    )5-3(9)4(10)6(11)12-5/h2-
    5,7-10H,1H2/t2-,3+,4-,5+/
    m0/s1;
    SXZYCXMUPBBULW-SKNVOMKLSA-N    		 C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)
    O)O)O; OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C
    @H]1O; OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O
    ; C(C(C1C(C(C(=O)O1)O)O)O)O    		 L-gulono-1,4-lactone;
    (3S,4R,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one;
    L-gulonolactone
    41731 X8M
    ZINC000253476026    		 3 C20 H30 N O3 InChI=1S/C20H30NO3/c1-14(
    2)21(3)16-9-10-17(21)12-1
    8(11-16)24-20(23)19(13-22
    )15-7-5-4-6-8-15/h4-8,14,
    16-19,22H,9-13H2,1-3H3/q+
    1/t16-,17+,18+,19-,21-/m0
    /s1;
    OEXHQOGQTVQTAT-KKKDIUQISA-N    		 CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3cccc
    c3)C; CC(C)[N+]1([C@H]2CC[C@@H]1CC(C2)OC
    (=O)[C@@H](CO)c3ccccc3)C; CC(C)[N+]1(C)[
    CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3cccc
    c3; CC(C)[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H
    ](C2)OC(=O)[C@@H](CO)c3ccccc3; O=C(OC2CC
    1[N+](C)(C(CC1)C2)C(C)C)C(c3ccccc3)CO    		 IPRATROPIUM;
    (3-ENDO,8-ANTI)-3-{[(2R)-3-HYDROXY-2-PHENYLPROPANOYL]OXY}-8-METHYL-8-(1-METHYLETHYL)-8-AZONIABICYCLO[3.2.1]OCTANE
    41732 X8N 2 C19 H18 Cl N5 O4 InChI=1S/C19H18ClN5O4/c1-
    11(18(27)28)29-16(17(26)2
    1-19-22-24-25-23-19)9-12-
    5-7-13(8-6-12)14-3-2-4-15
    (20)10-14/h2-8,10-11,16H,
    9H2,1H3,(H,27,28)(H2,21,2
    2,23,24,25,26)/t11-,16-/m
    0/s1;
    YSQNVTHQOQFUOS-ZBEGNZNMSA-N    		 CC(C(=O)O)OC(Cc1ccc(cc1)c2cccc(c2)Cl)C(=
    O)Nc3[nH]nnn3; O=C(Nc1nnn[NH]1)C(Cc1ccc(
    cc1)c1cccc(Cl)c1)OC(C)C(=O)O; C[C@@H](C(
    =O)O)O[C@@H](Cc1ccc(cc1)c2cccc(c2)Cl)C(=
    O)Nc3[nH]nnn3; C[C@H](O[C@@H](Cc1ccc(cc1
    )c2cccc(Cl)c2)C(=O)Nc3[nH]nnn3)C(O)=O; C
    [CH](O[CH](Cc1ccc(cc1)c2cccc(Cl)c2)C(=O)
    Nc3[nH]nnn3)C(O)=O    		 (2S)-2-({(2S)-3-(3'-chloro[1,1'-biphenyl]-4-yl)-1-oxo-1-[(1H-tetrazol-5-yl)amino]propan-2-yl}oxy)propanoic acid
    41733 X8O 1 C20 H17 N5 O2 InChI=1S/C20H17N5O2/c1-25
    -11-14(13-8-9-22-18(13)20
    (25)27)12-6-7-17(23-10-12
    )19(26)24-16-5-3-2-4-15(1
    6)21/h2-11,22H,21H2,1H3,(
    H,24,26);
    AGOAHNRRDZMCMM-UHFFFAOYSA-N    		 CN1C=C(c2ccc(nc2)C(=O)Nc3ccccc3N)c4cc[nH
    ]c4C1=O; CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3
    )C(=O)Nc4ccccc4N    		 ~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
    41734 X8P 1 C58 H62 N8 O3 Ru S InChI=1S/C31H39N3O3S.C15H
    11N3.C12H12N2.Ru/c1-31(2,
    3)37-30(36)34-27(20-24-12
    -6-4-7-13-24)23-38-28(21-
    25-14-8-5-9-15-25)29(35)3
    3-19-11-17-26-16-10-18-32
    -22-26;1-3-10-16-12(6-1)1
    4-8-5-9-15(18-14)13-7-2-4
    -11-17-13;1-9-5-3-7-11(13
    -9)12-8-4-6-10(2)14-12;/h
    4-10,12-16,18,22,27-28H,1
    1,17,19-21,23H2,1-3H3,(H,
    33,35)(H,34,36);1-11H;3-8
    H,1-2H3;/t27-,28+;;;/m0..
    ./s1;
    FVGJXMAFINABIT-VKKDUPNPSA-N    		 CC1=CC=CC2=[N]1[Ru]34([N]5=C(C=CC=C5)C6=
    [N]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC
    =C8C)[N]9=CC=CC(=C9)CCCNC(=O)C(Cc1ccccc1
    )SCC(Cc1ccccc1)NC(=O)OC(C)(C)C; [Ru].Cc1
    cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N[C@H]
    (CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc4)Cc5
    ccccc5.c6ccc(nc6)c7cccc(n7)c8ccccn8; [Ru
    ].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N
    [CH](CS[CH](Cc3ccccc3)C(=O)NCCCc4cccnc4)
    Cc5ccccc5.c6ccc(nc6)c7cccc(n7)c8ccccn8;
    C(C(Cc1ccccc1)NC(OC(C)(C)C)=O)SC(Cc2cccc
    c2)C(NCCCc3cn(ccc3)[Ru]68%11(n4c(cccc4c5
    n6cccc5)c7ccccn78)n9c(cccc9C)c%10cccc(n%
    10%11)C)=O; CC1=CC=CC2=[N]1[Ru]34([N]5=C
    (C=CC=C5)C6=[N]3C(=CC=C6)C7=CC=CC=[N]47)
    ([N]8=C2C=CC=C8C)[N]9=CC=CC(=C9)CCCNC(=O
    )[C@@H](Cc1ccccc1)SC[C@H](Cc1ccccc1)NC(=
    O)OC(C)(C)C    		 (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium
    41735 X8Q 1 C12 H17 N2 O4 P InChI=1S/C12H17N2O4P/c1-1
    4(2)7-6-9-8-13-10-4-3-5-1
    1(12(9)10)18-19(15,16)17/
    h3-5,8,13H,6-7H2,1-2H3,(H
    2,15,16,17);
    QVDSEJDULKLHCG-UHFFFAOYSA-N    		 CN(C)CCc1c[nH]c2cccc(O[P](O)(O)=O)c12; C
    N(C)CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O    		 [3-[2-(dimethylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate
    41736 X8R 0 C10 H16 N2 O2 InChI=1S/C10H16N2O2/c1-6(
    13)11-7-2-9-4-8(11)5-10(3
    -7)12(9)14/h7-10,14H,2-5H
    2,1H3/t7-,8+,9-,10+;
    IZZBRXSOGCMQBC-YNFQOJQRSA-N    		 CC(=O)N1C2CC3CC1CC(C2)N3O 1-[(1r,3r,5r,7r)-6-hydroxy-2,6-diazatricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one
    41737 X8S 1 C50 H54 N8 O3 Ru S InChI=1S/C23H31N3O3S.C15H
    11N3.C12H12N2.Ru/c1-23(2,
    3)29-22(28)26-20(14-18-8-
    5-4-6-9-18)17-30-13-11-21
    (27)25-16-19-10-7-12-24-1
    5-19;1-3-10-16-12(6-1)14-
    8-5-9-15(18-14)13-7-2-4-1
    1-17-13;1-9-5-3-7-11(13-9
    )12-8-4-6-10(2)14-12;/h4-
    10,12,15,20H,11,13-14,16-
    17H2,1-3H3,(H,25,27)(H,26
    ,28);1-11H;3-8H,1-2H3;/t2
    0-;;;/m1.../s1;
    VDKTVIRKVDYNFG-BOPOOPDGSA-N    		 CC1=CC=CC2=[N]1[Ru]34([N]5=CC=CC=C5C6=[N
    ]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C
    8C)[N]9=CC(=CC=C9)CNC(=O)CCSCC(Cc1ccccc1
    )NC(=O)OC(C)(C)C; [Ru].Cc1cccc(n1)c2cccc
    (C)n2.CC(C)(C)OC(=O)N[C@@H](CSCCC(=O)NCc
    3cccnc3)Cc4ccccc4.c5ccc(nc5)c6cccc(n6)c7
    ccccn7; C(CSCCC(NCc1cn(ccc1)[Ru]369(n4c(
    cccc4c2ccccn23)c5ccccn56)n7c(cccc7C)c8cc
    cc(n89)C)=O)(Cc%10ccccc%10)NC(=O)OC(C)(C
    )C; [Ru].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)
    OC(=O)N[CH](CSCCC(=O)NCc3cccnc3)Cc4ccccc
    4.c5ccc(nc5)c6cccc(n6)c7ccccn7; CC1=CC=C
    C2=[N]1[Ru]34([N]5=CC=CC=C5C6=[N]3C(=CC=
    C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C8C)[N]9=
    CC(=CC=C9)CNC(=O)CCSC[C@@H](Cc1ccccc1)NC
    (=O)OC(C)(C)C    		 (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium
    41738 X8T 3 C21 H18 N4 O2 InChI=1S/C21H18N4O2/c1-25
    -12-16(15-10-11-23-19(15)
    21(25)27)13-6-8-14(9-7-13
    )20(26)24-18-5-3-2-4-17(1
    8)22/h2-12,23H,22H2,1H3,(
    H,24,26);
    JFWMIWHTKGVVSC-UHFFFAOYSA-N    		 CN1C=C(c2ccc(cc2)C(=O)Nc3ccccc3N)c4cc[nH
    ]c4C1=O; CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3
    )C(=O)Nc4ccccc4N    		 ~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
    41739 X8U
    CHEMBL3400497
    ZINC000098209605    		 1 C31 H28 N4 O2 S2 InChI=1S/C31H28N4O2S2/c36
    -30(37)28-27(16-6-4-11-20
    -9-2-1-3-10-20)38-29(33-2
    8)22-18-17-21-12-8-14-24(
    23(21)19-22)34-35-31-32-2
    5-13-5-7-15-26(25)39-31/h
    1-3,5,7,9-10,13,15,17-19H
    ,4,6,8,11-12,14,16H2,(H,3
    2,35)(H,36,37)/b34-24+;
    KJRCRYVHSPWAIC-JGRMKTMXSA-N    		 OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCC\C(=
    N/Nc5sc6ccccc6n5)c4c3; c1ccc(cc1)CCCCc2c
    (nc(s2)c3ccc4c(c3)C(=NNc5nc6ccccc6s5)CCC
    4)C(=O)O; OC(=O)c1nc(sc1CCCCc2ccccc2)c3c
    cc4CCCC(=NNc5sc6ccccc6n5)c4c3; O=C(O)c1n
    c(sc1CCCCc2ccccc2)c3ccc6c(c3)/C(=N/Nc4nc
    5ccccc5s4)CCC6; c1ccc(cc1)CCCCc2c(nc(s2)
    c3ccc4c(c3)/C(=N/Nc5nc6ccccc6s5)/CCC4)C(
    =O)O    		 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid
    41740 X8V
    CHEMBL4853880    		 0 C20 H17 N5 S InChI=1S/C20H17N5S/c21-19
    (22)12-3-1-11(2-4-12)17-7
    -8-18(26-17)16-9-13-5-6-1
    4(20(23)24)10-15(13)25-16
    /h1-10,25H,(H3,21,22)(H3,
    23,24);
    SLHMDSOFLPLMCD-UHFFFAOYSA-N    		 NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4
    c3)C(N)=N; [N@H]=C(c1ccc(cc1)c2sc(cc2)c3
    nc4c(c3)ccc(/C(N)=N)c4)N; c1cc(ccc1c2ccc
    (s2)c3cc4ccc(cc4[nH]3)C(=N)N)C(=N)N; [H]
    /N=C(\c1ccc(cc1)c2ccc(s2)c3cc4ccc(cc4[nH
    ]3)/C(=N/[H])/N)/N    		 2-[5-(4-carbamimidoylphenyl)thiophen-2-yl]-1H-indole-6-carboximidamide
    41741 X8W 2 C15 H12 O5 InChI=1S/C15H12O5/c16-10-
    4-1-9(2-5-10)3-6-12(18)15
    -13(19)7-11(17)8-14(15)20
    /h1-8,16-17,19-20H;
    YQHMWTPYORBCMF-UHFFFAOYSA-N    		 Oc1ccc(cc1)\C=C/C(=O)c2c(O)cc(O)cc2O; O=
    C(c1c(O)cc(O)cc1O)\C=C\c2ccc(O)cc2; c1cc
    (ccc1C=CC(=O)c2c(cc(cc2O)O)O)O; Oc1ccc(c
    c1)C=CC(=O)c2c(O)cc(O)cc2O; c1cc(ccc1/C=
    C/C(=O)c2c(cc(cc2O)O)O)O    		 (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one;
    NARINGENIN CHALCONE
    41742 X8X 1 C6 H10 O6 InChI=1S/C6H10O6/c7-1-2(8
    )5-3(9)4(10)6(11)12-5/h2-
    5,7-10H,1H2/t2-,3-,4-,5+/
    m0/s1;
    SXZYCXMUPBBULW-NEEWWZBLSA-N    		 OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O;
    C([C@@H]([C@@H]1[C@H]([C@@H](C(=O)O1)O)
    O)O)O; OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O
    ; C(C(C1C(C(C(=O)O1)O)O)O)O    		 L-galactono-1,4-lactone;
    (3S,4S,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one;
    gamma-L-galactonolactone
    41743 X8Y
    CHEMBL5179221    		 2 C19 H30 N6 O7 InChI=1S/C19H30N6O7/c20-2
    4-23-12-5-6-13(15(9-12)25
    (31)32)21-7-3-1-2-4-8-22-
    14-10-19(30,11-26)18(29)1
    7(28)16(14)27/h5-6,9,14,1
    6-18,21-22,26-30H,1-4,7-8
    ,10-11H2/t14-,16-,17+,18-
    ,19-/m0/s1;
    LQGVNQLERZVIBK-UJCHZGTJSA-N    		 OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-
    ])=O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O; c
    1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCC
    CNC2CC(C(C(C2O)O)O)(CO)O; c1cc(c(cc1N=[N
    +]=[N-])[N+](=O)[O-])NCCCCCCN[C@H]2C[C@@
    ]([C@H]([C@@H]([C@H]2O)O)O)(CO)O; OC[C@@
    ]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=
    O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O;
    N(C1CC(C(C(C1O)O)O)(CO)O)CCCCCCNc2c([N+
    ](=O)[O-])cc(cc2)N=[N+]=[N-]    		 (1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
    41744 X8Z
    CHEMBL1560
    DB01197
    ZINC000000057001    		 21 C9 H15 N O3 S InChI=1S/C9H15NO3S/c1-6(5
    -14)8(11)10-4-2-3-7(10)9(
    12)13/h6-7,14H,2-5H2,1H3,
    (H,12,13)/t6-,7+/m1/s1;
    FAKRSMQSSFJEIM-RQJHMYQMSA-N    		 O=C(O)C1N(C(=O)C(C)CS)CCC1; C[C@H](CS)C(
    =O)N1CCC[C@H]1C(=O)O; C[CH](CS)C(=O)N1CC
    C[CH]1C(O)=O; CC(CS)C(=O)N1CCCC1C(=O)O;
    C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O    		 L-CAPTOPRIL
    41745 X90
    CHEMBL1172910
    ZINC000024805047    		 5 C17 H34 O2 InChI=1S/C17H34O2/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17(18)19/h2-16H2,
    1H3,(H,18,19);
    KEMQGTRYUADPNZ-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCC(=O)O; O=C(O)CCCCCCCCCC
    CCCCCC; CCCCCCCCCCCCCCCCC(O)=O    		 heptadecanoic acid
    41746 X92 1 C21 H28 N2 O5 InChI=1S/C21H28N2O5/c1-13
    (22-16(20(25)26)11-10-14-
    6-3-2-4-7-14)19(24)23-17-
    9-5-8-15(17)12-18(23)21(2
    7)28/h2-4,6-7,13,15-18,22
    H,5,8-12H2,1H3,(H,25,26)(
    H,27,28)/t13-,15-,16+,17-
    ,18-/m0/s1;
    KEDYTOTWMPBSLG-JFMONLCZSA-N    		 C[C@H](N[C@H](CCc1ccccc1)C(O)=O)C(=O)N2[
    C@H]3CCC[C@H]3C[C@H]2C(O)=O; CC(C(=O)N1C
    2CCCC2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O; C[
    C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)
    O)N[C@H](CCc3ccccc3)C(=O)O; O=C(O)C(NC(C
    (=O)N1C(C(=O)O)CC2CCCC12)C)CCc3ccccc3; C
    [CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]
    3CCC[CH]3C[CH]2C(O)=O    		 RAMIPRILAT
    41747 X93
    CHEMBL1201387
    DB14209
    ZINC000003784432    		 1 C22 H30 N2 O5 InChI=1S/C22H30N2O5/c1-14
    (23-17(21(26)27)12-11-15-
    7-3-2-4-8-15)20(25)24-18-
    10-6-5-9-16(18)13-19(24)2
    2(28)29/h2-4,7-8,14,16-19
    ,23H,5-6,9-13H2,1H3,(H,26
    ,27)(H,28,29)/t14-,16+,17
    -,18-,19-/m0/s1;
    AHYHTSYNOHNUSH-HXFGRODQSA-N    		 CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCc3ccccc
    3)C(=O)O; C[CH](N[CH](CCc1ccccc1)C(O)=O)
    C(=O)N2[CH]3CCCC[CH]3C[CH]2C(O)=O; C[C@H
    ](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]
    3CCCC[C@@H]3C[C@H]2C(O)=O; O=C(O)C(NC(C(
    =O)N1C(C(=O)O)CC2CCCCC12)C)CCc3ccccc3; C
    [C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(
    =O)O)N[C@@H](CCc3ccccc3)C(=O)O    		 TRANDOLAPRILAT
    41748 X94
    CHEMBL1201368
    DB14213
    ZINC000004217270    		 1 C17 H28 N2 O5 InChI=1S/C17H28N2O5/c1-3-
    6-12(16(21)22)18-10(2)15(
    20)19-13-8-5-4-7-11(13)9-
    14(19)17(23)24/h10-14,18H
    ,3-9H2,1-2H3,(H,21,22)(H,
    23,24)/t10-,11-,12-,13-,1
    4-/m0/s1;
    ODAIHABQVKJNIY-PEDHHIEDSA-N    		 CCCC(C(=O)O)NC(C)C(=O)N1C2CCCCC2CC1C(=O)
    O; CCC[C@@H](C(=O)O)N[C@@H](C)C(=O)N1[C@
    H]2CCCC[C@H]2C[C@H]1C(=O)O; CCC[CH](N[CH
    ](C)C(=O)N1[CH]2CCCC[CH]2C[CH]1C(O)=O)C(
    O)=O; CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CC
    CC[C@H]2C[C@H]1C(O)=O)C(O)=O; O=C(O)C(NC
    (C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCC    		 PERINDOPRILAT
    41749 X95
    CHEMBL1236770
    ZINC000058655533    		 1 C27 H34 N4 O5 InChI=1S/C27H34N4O5/c28-1
    5-7-6-12-22(30-23(26(33)3
    4)14-13-18-8-2-1-3-9-18)2
    5(32)31-24(27(35)36)16-19
    -17-29-21-11-5-4-10-20(19
    )21/h1-5,8-11,17,22-24,29
    -30H,6-7,12-16,28H2,(H,31
    ,32)(H,33,34)(H,35,36)/t2
    2-,23-,24+/m0/s1;
    JXNGDSIPMBNTNL-KMDXXIMOSA-N    		 O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2
    )CCCCN)CCc3ccccc3; NCCCC[CH](N[CH](CCc1c
    cccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc2
    3)C(O)=O; c1ccc(cc1)CCC(C(=O)O)NC(CCCCN)
    C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O; c1ccc(
    cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N
    [C@H](Cc2c[nH]c3c2cccc3)C(=O)O; NCCCC[C@
    H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@H]
    (Cc2c[nH]c3ccccc23)C(O)=O    		 (S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHAN
    41750 X96
    ZINC000095920762    		 1 C15 H16 N4 O3 InChI=1S/C15H16N4O3/c16-8
    -10-1-3-11(4-2-10)9-18-14
    -6-5-12(19(21)22)7-13(14)
    15(17)20/h1-7,18H,8-9,16H
    2,(H2,17,20);
    HSKWJUIRLWHLHC-UHFFFAOYSA-N    		 NCc1ccc(CNc2ccc(cc2C(N)=O)[N+]([O-])=O)c
    c1; [O-][N+](=O)c2ccc(NCc1ccc(cc1)CN)c(c
    2)C(=O)N; c1cc(ccc1CN)CNc2ccc(cc2C(=O)N)
    [N+](=O)[O-]    		 2-{[4-(aminomethyl)benzyl]amino}-5-nitrobenzamide
    41751 X97
    CHEMBL516159
    ZINC000040861032    		 1 C28 H32 N4 O4 InChI=1S/C28H32N4O4/c33-2
    4(31-19-9-15-23(31)25(34)
    30-17-7-8-18-30)16-10-20-
    32-26(35)28(29-27(32)36,2
    1-11-3-1-4-12-21)22-13-5-
    2-6-14-22/h1-6,11-14,23H,
    7-10,15-20H2,(H,29,36)/t2
    3-/m0/s1;
    PHYVMRFCTLZIHY-QHCPKHFHSA-N    		 c1ccc(cc1)C2(C(=O)N(C(=O)N2)CCCC(=O)N3CC
    C[C@H]3C(=O)N4CCCC4)c5ccccc5; O=C(N1CCCC
    1)C5N(C(=O)CCCN4C(=O)C(c2ccccc2)(c3ccccc
    3)NC4=O)CCC5; O=C(CCCN1C(=O)NC(C1=O)(c2c
    cccc2)c3ccccc3)N4CCC[CH]4C(=O)N5CCCC5; O
    =C(CCCN1C(=O)NC(C1=O)(c2ccccc2)c3ccccc3)
    N4CCC[C@H]4C(=O)N5CCCC5; c1ccc(cc1)C2(C(
    =O)N(C(=O)N2)CCCC(=O)N3CCCC3C(=O)N4CCCC4
    )c5ccccc5    		 3-{4-oxo-4-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]butyl}-5,5-diphenylimidazolidine-2,4-dione
    41752 X98
    CHEMBL459149
    DB08738
    ZINC000040863006    		 1 C26 H28 N4 O3 InChI=1S/C26H28N4O3/c31-2
    3(29-17-8-13-22(29)25(32)
    28-15-6-7-16-28)14-18-30-
    21-12-5-4-11-20(21)27-24(
    26(30)33)19-9-2-1-3-10-19
    /h1-5,9-12,22H,6-8,13-18H
    2/t22-/m0/s1;
    KWCKZIJGKMCYCI-QFIPXVFZSA-N    		 O=C(CCN1C(=O)C(=Nc2ccccc12)c3ccccc3)N4CC
    C[CH]4C(=O)N5CCCC5; O=C(N1CCCC1)C5N(C(=O
    )CCN3c4ccccc4N=C(c2ccccc2)C3=O)CCC5; c1c
    cc(cc1)C2=Nc3ccccc3N(C2=O)CCC(=O)N4CCCC4
    C(=O)N5CCCC5; c1ccc(cc1)C2=Nc3ccccc3N(C2
    =O)CCC(=O)N4CCC[C@H]4C(=O)N5CCCC5; O=C(C
    CN1C(=O)C(=Nc2ccccc12)c3ccccc3)N4CCC[C@H
    ]4C(=O)N5CCCC5    		 1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one
    41753 X99
    CHEMBL458975
    DB08739
    ZINC000039197308    		 1 C20 H21 F2 N3 O4 InChI=1S/C20H21F2N3O4/c21
    -20(22)11-15(19(29)23-8-3
    -4-9-23)25(12-20)16(26)7-
    10-24-17(27)13-5-1-2-6-14
    (13)18(24)28/h1-2,5-6,15H
    ,3-4,7-12H2/t15-/m0/s1;
    ZSXNPAWXICXNGZ-HNNXBMFYSA-N    		 FC1(F)C[C@H](N(C1)C(=O)CCN2C(=O)c3ccccc3
    C2=O)C(=O)N4CCCC4; FC4(F)CC(C(=O)N1CCCC1
    )N(C(=O)CCN3C(=O)c2ccccc2C3=O)C4; c1ccc2
    c(c1)C(=O)N(C2=O)CCC(=O)N3CC(CC3C(=O)N4C
    CCC4)(F)F; c1ccc2c(c1)C(=O)N(C2=O)CCC(=O
    )N3CC(C[C@H]3C(=O)N4CCCC4)(F)F; FC1(F)C[
    CH](N(C1)C(=O)CCN2C(=O)c3ccccc3C2=O)C(=O
    )N4CCCC4    		 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione
    41754 X9B 1 C24 H27 Cl N4 O4 InChI=1S/C24H27ClN4O4/c1-
    24(2,32-4)13-33-18-12-26-
    10-8-14(18)20-21(19-16(28
    -20)9-11-27-23(19)30)29-1
    7-7-5-6-15(25)22(17)31-3/
    h5-8,10,12,28-29H,9,11,13
    H2,1-4H3,(H,27,30);
    LYHHSOLAJMTQKZ-UHFFFAOYSA-N    		 CC(C)(COc1cnccc1c2c(c3c([nH]2)CCNC3=O)Nc
    4cccc(c4OC)Cl)OC; COc1c(Cl)cccc1Nc2c([nH
    ]c3CCNC(=O)c23)c4ccncc4OCC(C)(C)OC; CC(C
    )(OC)COc1cnccc1c1[NH]c2CCNC(=O)c2c1Nc1cc
    cc(Cl)c1OC    		 (2P)-3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
    41755 X9C 1 C24 H19 N5 O2 InChI=1S/C24H19N5O2/c1-29
    -13-17(16-10-11-26-22(16)
    24(29)31)20-9-6-14-12-15(
    7-8-19(14)27-20)23(30)28-
    21-5-3-2-4-18(21)25/h2-13
    ,26H,25H2,1H3,(H,28,30);
    UCOSUQQQUKNVPM-UHFFFAOYSA-N    		 CN1C=C(c2ccc3cc(ccc3n2)C(=O)Nc4ccccc4N)c
    5cc[nH]c5C1=O; CN1C=C(c2cc[nH]c2C1=O)c3c
    cc4cc(ccc4n3)C(=O)Nc5ccccc5N    		 ~{N}-(2-aminophenyl)-2-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)quinoline-6-carboxamide
    41756 X9D 1 C19 H20 N3 O9 P InChI=1S/C19H20N3O9P/c1-1
    0-16(23)12(11(7-20-10)9-3
    1-32(28,29)30)8-21-15(17(
    24)25)6-19(27)13-4-2-3-5-
    14(13)22-18(19)26/h2-5,7-
    8,21,23,27H,6,9H2,1H3,(H,
    22,26)(H,24,25)(H2,28,29,
    30)/b21-8+/t19-/m1/s1;
    KVWUPOTUZSGNFK-JWWNMXMMSA-N    		 Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C
    [C]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]; C(
    c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2cc
    ccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O; Cc1c
    (c(c(c[nH+]1)COP(=O)(O)O)C=[NH+][C-](CC2
    (c3ccccc3NC2=O)O)C(=O)O)[O-]; Cc1[nH+]cc
    (CO[P](O)(O)=O)c(C=[NH+][C-](C[C@]2(O)C(
    =O)Nc3ccccc23)C(O)=O)c1[O-]; Cc1c(c(c(c[
    nH+]1)COP(=O)(O)O)/C=[NH+]/[C@@-](C[C@]2
    (c3ccccc3NC2=O)O)C(=O)O)[O-]    		 4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
    41757 X9F
    CHEMBL1236772
    ZINC000034840816    		 1 C18 H16 N6 O2 S InChI=1S/C18H16N6O2S/c1-2
    7(25,26)13-5-2-4-12(10-13
    )21-18-19-9-8-17(23-18)22
    -15-6-3-7-16-14(15)11-20-
    24-16/h2-11H,1H3,(H,20,24
    )(H2,19,21,22,23);
    FIWCLCRWDUELGO-UHFFFAOYSA-N    		 C[S](=O)(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]n
    cc34)n2)c1; O=S(=O)(c1cccc(c1)Nc2nccc(n2
    )Nc3cccc4c3cnn4)C; CS(=O)(=O)c1cccc(c1)N
    c2nccc(n2)Nc3cccc4c3cn[nH]4    		 N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYRIMIDINE-2,4-DIAMINE
    41758 X9G
    CHEMBL3622956
    ZINC000169709010    		 2 C22 H24 Cl N7 O InChI=1S/C22H24ClN7O/c1-1
    3-15(9-29-11-17(31)12-29)
    10-30(27-13)20-6-7-24-22(
    26-20)25-16-4-5-19-18(8-1
    6)21(23)14(2)28(19)3/h4-8
    ,10,17,31H,9,11-12H2,1-3H
    3,(H,24,25,26);
    XHZDAKAAKUZJHY-UHFFFAOYSA-N    		 Cn1c(C)c(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O
    )C5)c(C)n4)ccc12; Clc2c1cc(ccc1n(c2C)C)N
    c3nccc(n3)n4nc(c(c4)CN5CC(O)C5)C; Cc1c(c
    n(n1)c2ccnc(n2)Nc3ccc4c(c3)c(c(n4C)C)Cl)
    CN5CC(C5)O    		 1-[(1-{2-[(3-chloro-1,2-dimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
    41759 X9H
    CHEMBL4650281    		 1 C23 H20 N6 O InChI=1S/C23H20N6O/c1-3-1
    8(30)28-16-8-13(2)21-19(1
    5-9-14-6-4-5-7-17(14)25-1
    0-15)20-22(24)26-12-27-23
    (20)29(21)11-16/h3-10,12,
    16H,1,11H2,2H3,(H,28,30)(
    H2,24,26,27)/t16-/m0/s1;
    MKCYPWYURWOKST-INIZCTEOSA-N    		 C=CC(=O)NC1C=C(C)c2c(c3c(ncnc3N)n2C1)c1c
    c2ccccc2nc1; CC1=C[C@@H](Cn2c1c(c3c2ncnc
    3N)c4cc5ccccc5nc4)NC(=O)C=C; CC1=C[CH](C
    n2c3ncnc(N)c3c(c4cnc5ccccc5c4)c12)NC(=O)
    C=C; CC1=CC(Cn2c1c(c3c2ncnc3N)c4cc5ccccc
    5nc4)NC(=O)C=C; CC1=C[C@@H](Cn2c3ncnc(N)
    c3c(c4cnc5ccccc5c4)c12)NC(=O)C=C    		 N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
    41760 X9I
    CHEMBL1416877    		 1 C15 H13 N3 O5 InChI=1S/C15H13N3O5/c16-1
    4(19)12-7-11(18(22)23)5-6
    -13(12)17-8-9-1-3-10(4-2-
    9)15(20)21/h1-7,17H,8H2,(
    H2,16,19)(H,20,21);
    CASBTGCUPQIBNJ-UHFFFAOYSA-N    		 NC(=O)c1cc(ccc1NCc2ccc(cc2)C(O)=O)[N+]([
    O-])=O; O=C(O)c1ccc(cc1)CNc2ccc(cc2C(=O)
    N)[N+]([O-])=O; c1cc(ccc1CNc2ccc(cc2C(=O
    )N)[N+](=O)[O-])C(=O)O    		 4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic acid
    41761 X9J
    CHEMBL4850235    		 1 C24 H23 F N8 O2 InChI=1S/C24H23FN8O2/c1-2
    4(2,3)23-31-22(35-32-23)2
    1(34)27-10-14-6-5-13(9-17
    (14)25)16-7-8-26-20-18(16
    )29-19(30-20)15-11-28-33(
    4)12-15/h5-9,11-12H,10H2,
    1-4H3,(H,27,34)(H,26,29,3
    0);
    KHIWVHWOVLFXIZ-UHFFFAOYSA-N    		 c2cc(CNC(=O)c1nc(no1)C(C)(C)C)c(cc2c3ccn
    c5c3nc(c4cn(C)nc4)n5)F; Cn1cc(cn1)c2[nH]
    c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C)
    c(F)c4)n2; CC(C)(C)c1nc(on1)C(=O)NCc2ccc
    (cc2F)c3ccnc4c3[nH]c(n4)c5cnn(c5)C    		 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide
    41762 X9K 1 C22 H19 N5 O2 InChI=1S/C22H19N5O2/c1-13
    -12-19(16-10-11-24-20(16)
    21(13)28)27-26-15-8-6-14(
    7-9-15)22(29)25-18-5-3-2-
    4-17(18)23/h2-12,24,28H,2
    3H2,1H3,(H,25,29)/b27-26+;
    AVQOPWVXLVSAIX-CYYJNZCTSA-N    		 Cc1cc(c2cc[nH]c2c1O)/N=N/c3ccc(cc3)C(=O)
    Nc4ccccc4N; Cc1cc(c2cc[nH]c2c1O)N=Nc3ccc
    (cc3)C(=O)Nc4ccccc4N; Cc1cc(N=Nc2ccc(cc2
    )C(=O)Nc3ccccc3N)c4cc[nH]c4c1O    		 ~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide
    41763 X9M
    CHEMBL4872106    		 1 C35 H35 N5 O3 InChI=1S/C35H35N5O3/c1-22
    -27(6-5-7-29(22)37-33(41)
    24-12-14-26(15-13-24)35(2
    ,3)4)28-16-17-36-32-30(28
    )38-31(39-32)23-8-10-25(1
    1-9-23)34(42)40-18-20-43-
    21-19-40/h5-17H,18-21H2,1
    -4H3,(H,37,41)(H,36,38,39
    );
    CMNOPGSZOYYDCD-UHFFFAOYSA-N    		 Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3ccn
    c4c3[nH]c(n4)c5ccc(cc5)C(=O)N6CCOCC6; Cc
    1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3ccnc4
    nc([nH]c34)c5ccc(cc5)C(=O)N6CCOCC6; c1(c
    cnc4c1nc(c2ccc(cc2)C(N3CCOCC3)=O)n4)c5c(
    C)c(ccc5)NC(=O)c6ccc(C(C)(C)C)cc6    		 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
    41764 X9N
    ZINC000004168691    		 4 C16 H23 F N2 O InChI=1S/C16H23FN2O/c1-3-
    5-16(20)13-6-7-15(14(17)1
    2-13)19-10-8-18(4-2)9-11-
    19/h6-7,12H,3-5,8-11H2,1-
    2H3;
    IYDDEPAMENQFDL-UHFFFAOYSA-N    		 CCN1CCN(CC1)c1ccc(cc1F)C(=O)CCC; CCCC(=O
    )c1ccc(c(c1)F)N2CCN(CC2)CC; CCCC(=O)c1cc
    c(N2CCN(CC)CC2)c(F)c1    		 1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]butan-1-one
    41765 X9O 1 C20 H21 N5 O2 InChI=1S/C20H21N5O2/c1-12
    -10-18(16(22)11-19(12)26)
    25-24-14-8-6-13(7-9-14)20
    (27)23-17-5-3-2-4-15(17)2
    1/h2-11,24-26H,21-22H2,1H
    3,(H,23,27);
    DDVSAMWBZOAVGX-UHFFFAOYSA-N    		 Cc1cc(c(cc1O)N)NNc2ccc(cc2)C(=O)Nc3ccccc
    3N; Cc1cc(NNc2ccc(cc2)C(=O)Nc3ccccc3N)c(
    N)cc1O    		 ~{N}-(2-aminophenyl)-4-[2-(2-azanyl-5-methyl-4-oxidanyl-phenyl)hydrazinyl]benzamide
    41766 X9P
    CHEMBL4857459    		 1 C30 H34 N8 O2 InChI=1S/C30H34N8O2/c1-16
    (2)38-17(3)22(15-32-38)25
    -34-24-21(12-13-31-26(24)
    35-25)19-10-11-20-18(14-1
    9)8-7-9-23(20)33-27(39)28
    -36-29(37-40-28)30(4,5)6/
    h10-16,23H,7-9H2,1-6H3,(H
    ,33,39)(H,31,34,35)/t23-/
    m0/s1;
    YHVGIUIWPVYQHA-QHCPKHFHSA-N    		 CC(C)n1ncc(c1C)c2[nH]c3c(nccc3c4ccc5[C@H
    ](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2; C(
    c1nc(no1)C(C)(C)C)(=O)NC2CCCc6c2ccc(c3cc
    nc4c3nc(n4)c5c(C)n(nc5)C(C)C)c6; CC(C)n1
    ncc(c1C)c2[nH]c3c(nccc3c4ccc5[CH](CCCc5c
    4)NC(=O)c6onc(n6)C(C)(C)C)n2; Cc1c(cnn1C
    (C)C)c2[nH]c3c(ccnc3n2)c4ccc5c(c4)CCC[C@
    @H]5NC(=O)c6nc(no6)C(C)(C)C; Cc1c(cnn1C(
    C)C)c2[nH]c3c(ccnc3n2)c4ccc5c(c4)CCCC5NC
    (=O)c6nc(no6)C(C)(C)C    		 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
    41767 X9Q
    ZINC000103560997    		 0 C14 H17 N3 O3 InChI=1S/C14H17N3O3/c1-9(
    15)13-16-11(7-10-5-3-2-4-
    6-10)14(20)17(13)8-12(18)
    19/h2-6,9,13H,7-8,15H2,1H
    3,(H,18,19)/t9-,13-/m0/s1;
    IGZCWBWPHPOBFS-ZANVPECISA-N    		 CC(C1N=C(C(=O)N1CC(=O)O)Cc2ccccc2)N; C[C
    @@H](C1N=C(C(=O)N1CC(=O)O)Cc2ccccc2)N; C
    [C@H](N)[C@H]1N=C(Cc2ccccc2)C(=O)N1CC(O)
    =O; C[CH](N)[CH]1N=C(Cc2ccccc2)C(=O)N1CC
    (O)=O; O=C1C(=NC(N1CC(=O)O)C(N)C)Cc2cccc
    c2    		 {(2S)-2-[(1S)-1-AMINOETHYL]-4-BENZYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETIC ACID;
    CHROMOPHORE (ALA, PHE, GLY)
    41768 X9S
    CHEMBL4876326    		 1 C32 H36 N8 O3 InChI=1S/C32H36N8O3/c1-18
    -24(17-34-40(18)21-11-14-
    42-15-12-21)27-36-26-23(1
    0-13-33-28(26)37-27)20-8-
    9-22-19(16-20)6-5-7-25(22
    )35-29(41)30-38-31(39-43-
    30)32(2,3)4/h8-10,13,16-1
    7,21,25H,5-7,11-12,14-15H
    2,1-4H3,(H,35,41)(H,33,36
    ,37)/t25-/m1/s1;
    IWJJKWNPIYKQNB-RUZDIDTESA-N    		 Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c5
    ccc6c(c5)CCC[C@H]6NC(=O)c7nc(no7)C(C)(C)
    C; c1(ccc2c(c1)CCCC2NC(c3nc(no3)C(C)(C)C
    )=O)c4ccnc5c4nc(n5)c7c(C)n(C6CCOCC6)nc7;
    Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c
    5ccc6c(c5)CCCC6NC(=O)c7nc(no7)C(C)(C)C;
    Cc1n(ncc1c2[nH]c3nccc(c4ccc5[CH](CCCc5c4
    )NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7;
    Cc1n(ncc1c2[nH]c3nccc(c4ccc5[C@@H](CCCc5
    c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7    		 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
    41769 X9T 4 C22 H20 Cl N5 O3 InChI=1S/C22H20ClN5O3/c1-
    11-14(28-19-13(27-21(28)2
    9)8-24-12(2)26-19)9-25-20
    (18(11)23)31-16-7-5-6-15-
    17(16)22(3,4)10-30-15/h5-
    9H,10H2,1-4H3,(H,27,29);
    MLPMJBILCUWBJI-UHFFFAOYSA-N    		 Cc1ncc2NC(=O)N(c2n1)c1cnc(Oc2cccc3OCC(C)
    (C)c32)c(Cl)c1C; Cc1c(cnc(c1Cl)Oc2cccc3c
    2C(CO3)(C)C)N4c5c(cnc(n5)C)NC4=O; Cc1ncc
    2NC(=O)N(c3cnc(Oc4cccc5OCC(C)(C)c45)c(Cl
    )c3C)c2n1    		 (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one
    41770 X9U 1 C27 H22 N4 O2 InChI=1S/C27H22N4O2/c1-31
    -16-22(21-13-14-29-25(21)
    27(31)33)18-7-9-19(10-8-1
    8)26(32)30-24-15-20(11-12
    -23(24)28)17-5-3-2-4-6-17
    /h2-16,29H,28H2,1H3,(H,30
    ,32);
    NLKGGBIIVLDZQX-UHFFFAOYSA-N    		 CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4
    cc(ccc4N)c5ccccc5; CN1C=C(c2ccc(cc2)C(=O
    )Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O    		 ~{N}-(2-azanyl-5-phenyl-phenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)benzamide
    41771 X9V
    CHEMBL4872092    		 1 C32 H36 N8 O3 InChI=1S/C32H36N8O3/c1-18
    -24(17-40(38-18)21-11-14-
    42-15-12-21)27-35-26-23(1
    0-13-33-28(26)36-27)20-8-
    9-22-19(16-20)6-5-7-25(22
    )34-29(41)30-37-31(39-43-
    30)32(2,3)4/h8-10,13,16-1
    7,21,25H,5-7,11-12,14-15H
    2,1-4H3,(H,34,41)(H,33,35
    ,36)/t25-/m0/s1;
    ZJVGDVFZOUURTK-VWLOTQADSA-N    		 Cc1c(cn(n1)C2CCOCC2)c3[nH]c4c(ccnc4n3)c5
    ccc6c(c5)CCC[C@@H]6NC(=O)c7nc(no7)C(C)(C
    )C; Cc1c(cn(n1)C2CCOCC2)c3[nH]c4c(ccnc4n
    3)c5ccc6c(c5)CCCC6NC(=O)c7nc(no7)C(C)(C)
    C; Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[CH](CC
    Cc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC
    7; C(=O)(NC1CCCc2cc(ccc12)c6ccnc5nc(c4c(
    nn(C3CCOCC3)c4)C)nc56)c7nc(no7)C(C)(C)C;
    Cc1nn(cc1c2[nH]c3c(nccc3c4ccc5[C@H](CCC
    c5c4)NC(=O)c6onc(n6)C(C)(C)C)n2)C7CCOCC7    		 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
    41772 X9W 24 C4 H9 O4 P InChI=1S/C4H9O4P/c1-9(2,8
    )4(7)3(5)6/h4,7H,1-2H3,(H
    ,5,6)/t4-/m1/s1;
    UTDPHALOLFEIHB-SCSAIBSYSA-N    		 CP(=O)(C)C(C(=O)O)O; C[P](C)(=O)[C@@H](O
    )C(O)=O; CP(=O)(C)[C@H](C(=O)O)O; O=C(O)
    C(O)P(C)(C)=O; C[P](C)(=O)[CH](O)C(O)=O    		 (2R)-(dimethylphosphoryl)(hydroxy)acetic acid
    41773 X9X
    ZINC000017836367    		 2 C6 H14 O6 InChI=1S/C6H14O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h3-12
    H,1-2H2/t3-,4+,5-,6+;
    FBPFZTCFMRRESA-FBXFSONDSA-N    		 OC[CH](O)[CH](O)[CH](O)[CH](O)CO; OC[C@@
    H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO; OC(C
    (O)CO)C(O)C(O)CO; C(C(C(C(C(CO)O)O)O)O)O
    ; C([C@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O    		 D-allitol
    41774 X9Y
    CHEMBL4877846    		 1 C32 H38 N8 O2 InChI=1S/C32H38N8O2/c1-17
    (2)40-19(4)25(18(3)38-40)
    27-35-26-23(14-15-33-28(2
    6)36-27)21-12-13-22-20(16
    -21)10-8-9-11-24(22)34-29
    (41)30-37-31(39-42-30)32(
    5,6)7/h12-17,24H,8-11H2,1
    -7H3,(H,34,41)(H,33,35,36
    )/t24-/m1/s1;
    XHKFYFCKCXKVPO-XMMPIXPASA-N    		 Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)
    c4ccc5c(c4)CCCCC5NC(=O)c6nc(no6)C(C)(C)C
    ; CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[
    CH](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n
    2; c1(ccc3c(c1)CCCCC3NC(c2nc(no2)C(C)(C)
    C)=O)c4c5c(ncc4)nc(n5)c6c(C)nn(c6C)C(C)C
    ; Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn
    3)c4ccc5c(c4)CCCC[C@H]5NC(=O)c6nc(no6)C(
    C)(C)C; CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c
    4ccc5[C@@H](CCCCc5c4)NC(=O)c6onc(n6)C(C)
    (C)C)c3n2    		 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
    41775 X9Z 1 C27 H40 F3 N5 O6 InChI=1S/C27H40F3N5O6/c1-
    25(2,3)20(32-24(41)27(28,
    29)30)23(40)35-12-14-17(2
    6(14,4)5)18(35)21(38)31-1
    5(13-34-9-6-8-16(34)36)19
    (37)22(39)33-10-7-11-33/h
    14-15,17-20,37H,6-13H2,1-
    5H3,(H,31,38)(H,32,41)/t1
    4-,15-,17-,18-,19+,20+/m0
    /s1;
    XDHKGBBFOISQMJ-AMQFHODYSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](CN3C
    CCC3=O)[C@H](C(=O)N4CCC4)O)C; CC1(C)C2C(
    C(=O)NC(CN3CCCC3=O)C(O)C(=O)N3CCC3)N(CC2
    1)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C; CC(C)(
    C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH](
    [CH]1C(=O)N[CH](CN3CCCC3=O)[CH](O)C(=O)N
    4CCC4)C2(C)C; CC(C)(C)[C@H](NC(=O)C(F)(F
    )F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@
    H](CN3CCCC3=O)[C@@H](O)C(=O)N4CCC4)C2(C)
    C; CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)
    C(F)(F)F)C(=O)NC(CN3CCCC3=O)C(C(=O)N4CCC
    4)O)C    		 (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41776 XA0
    ZINC000095920646    		 1 C14 H9 Cl F3 N3 O3 InChI=1S/C14H9ClF3N3O3/c1
    5-8-4-11(7(14(19)22)3-12(
    8)21(23)24)20-5-6-1-9(16)
    13(18)10(17)2-6/h1-4,20H,
    5H2,(H2,19,22);
    NORJUSOCNUXTJH-UHFFFAOYSA-N    		 NC(=O)c1cc(c(Cl)cc1NCc2cc(F)c(F)c(F)c2)[
    N+]([O-])=O; O=[N+]([O-])c1cc(c(cc1Cl)NC
    c2cc(F)c(F)c(F)c2)C(=O)N; c1c(cc(c(c1F)F
    )F)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl    		 4-chloro-5-nitro-2-[(3,4,5-trifluorobenzyl)amino]benzamide
    41777 XA1
    ZINC000205772097    		 3 C18 H29 B Cl N2 O5 InChI=1S/C18H29BClN2O5/c2
    0-16-5-3-14(4-6-16)13-22-
    11-7-15(8-12-22)18(21,17(
    23)24)9-1-2-10-19(25,26)2
    7/h3-6,15,25-27H,1-2,7-13
    ,21H2,(H,23,24)/q-1/t18-/
    m1/s1;
    ZRLSZURFUKVIRB-GOSISDBHSA-N    		 [B-](CCCCC(C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=O
    )O)N)(O)(O)O; [B-](CCCC[C@@](C1CCN(CC1)C
    c2ccc(cc2)Cl)(C(=O)O)N)(O)(O)O; N[C@](CC
    CC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)cc2)C
    (O)=O; N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)C
    c2ccc(Cl)cc2)C(O)=O; O=C(O)C(N)(C2CCN(Cc
    1ccc(Cl)cc1)CC2)CCCC[B-](O)(O)O    		 {(5R)-5-amino-5-carboxy-5-[1-(4-chlorobenzyl)piperidin-4-yl]pentyl}(trihydroxy)borate(1-)
    41778 XA2
    ZINC000207869614    		 5 C18 H28 B Cl2 N2 O5 InChI=1S/C18H28BCl2N2O5/c
    20-15-4-3-13(11-16(15)21)
    12-23-9-5-14(6-10-23)18(2
    2,17(24)25)7-1-2-8-19(26,
    27)28/h3-4,11,14,26-28H,1
    -2,5-10,12,22H2,(H,24,25)
    /q-1/t18-/m1/s1;
    LYUGMNLZENMUTE-GOSISDBHSA-N    		 N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(C
    l)c(Cl)c2)C(O)=O; [B-](CCCC[C@@](C1CCN(C
    C1)Cc2ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O;
    O=C(O)C(N)(C2CCN(Cc1cc(Cl)c(Cl)cc1)CC2)C
    CCC[B-](O)(O)O; [B-](CCCCC(C1CCN(CC1)Cc2
    ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O; N[C@](
    CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)c(C
    l)c2)C(O)=O    		 (R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid
    41779 XA3 1 C26 H21 N5 O2 InChI=1S/C26H21N5O2/c1-31
    -15-20(19-11-12-28-24(19)
    26(31)33)18-8-10-22(29-14
    -18)25(32)30-23-13-17(7-9
    -21(23)27)16-5-3-2-4-6-16
    /h2-15,28H,27H2,1H3,(H,30
    ,32);
    PIMIVMVEIPRLIZ-UHFFFAOYSA-N    		 CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4
    cc(ccc4N)c5ccccc5; CN1C=C(c2ccc(nc2)C(=O
    )Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O    		 ~{N}-(2-azanyl-5-phenyl-phenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-carboxamide
    41780 XA4
    CHEMBL4537790    		 5 C30 H38 N8 O2 InChI=1S/C30H38N8O2/c1-20
    -6-5-13-40-29-24(17-31-36
    (29)4)26-16-23(14-21(2)32
    -26)28(39)34-30-33-25-8-7
    -22(15-27(25)38(30)18-20)
    19-37-11-9-35(3)10-12-37/
    h7-8,14-17,20H,5-6,9-13,1
    8-19H2,1-4H3,(H,33,34,39)
    /t20-/m1/s1;
    AIQBYZOTCIQTGW-HXUWFJFHSA-N    		 c2c1c6nc(cc(C(=O)N=C5N(CC(C)CCCOc1n(C)n2
    )c3c(ccc(c3)CN4CCN(CC4)C)N5)c6)C; Cc1cc2
    cc(n1)-c3cnn(c3OCCCC(CN4c5cc(ccc5NC4=NC2
    =O)CN6CCN(CC6)C)C)C; Cc1cc2cc(n1)-c3cnn(
    c3OCCC[C@H](CN\4c5cc(ccc5N/C4=N\C2=O)CN6
    CCN(CC6)C)C)C; C[CH]1CCCOc2n(C)ncc2c3cc(
    cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5
    N4C1; C[C@@H]1CCCOc2n(C)ncc2c3cc(cc(C)n3
    )C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1    		 (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one
    41781 XA5 0 C30 H26 N4 InChI=1S/C30H26N4/c1-5-15
    -25-21(11-1)29(22-12-2-6-
    16-26(22)33-25)31-19-9-10
    -20-32-30-23-13-3-7-17-27
    (23)34-28-18-8-4-14-24(28
    )30/h1-8,11-18H,9-10,19-2
    0H2,(H,31,33)(H,32,34);
    MKFRLGCMWOIRSO-UHFFFAOYSA-N    		 C(CCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc
    6ccccc46; c1ccc2c(c1)c(c3ccccc3n2)NCCCCN
    c4c5ccccc5nc6c4cccc6    		 N,N'-di(acridin-9-yl)butane-1,4-diamine
    41782 XA6
    ZINC000002575618    		 0 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c11-8
    (10(14)15)5-6-1-3-7(4-2-6
    )9(12)13/h1-4,8H,5,11H2,(
    H2,12,13)(H,14,15)/t8-/m0
    /s1;
    OZVAXCWACWDNIQ-QMMMGPOBSA-N    		 N[C@@H](Cc1ccc(cc1)C(N)=O)C(O)=O; c1cc(c
    cc1CC(C(=O)O)N)C(=O)N; N[CH](Cc1ccc(cc1)
    C(N)=O)C(O)=O; c1cc(ccc1C[C@@H](C(=O)O)N
    )C(=O)N    		 (2S)-3-(4-aminocarbonylphenyl)-2-azanyl-propanoic acid
    41783 XA7
    CHEMBL2074837
    ZINC000003880972    		 1 C24 H52 N InChI=1S/C24H52N/c1-5-9-1
    3-17-21-25(22-18-14-10-6-
    2,23-19-15-11-7-3)24-20-1
    6-12-8-4/h5-24H2,1-4H3/q+
    1;
    DTIFFPXSSXFQCJ-UHFFFAOYSA-N    		 CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC; C(C[N+
    ](CCCCCC)(CCCCCC)CCCCCC)CCCC    		 TETRAHEXYL AMMONNIUM
    41784 XA8 1 C28 H42 F3 N5 O6 InChI=1S/C28H42F3N5O6/c1-
    26(2,3)21(33-25(42)28(29,
    30)31)24(41)36-13-15-18(2
    7(15,4)5)19(36)22(39)32-1
    6(14-35-10-7-6-9-17(35)37
    )20(38)23(40)34-11-8-12-3
    4/h15-16,18-21,38H,6-14H2
    ,1-5H3,(H,32,39)(H,33,42)
    /t15-,16-,18-,19-,20+,21+
    /m0/s1;
    CEVFDXICNWCNKE-NLNBCDFGSA-N    		 CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F
    )(F)F)C(=O)NC(CN3CCCCC3=O)C(C(=O)N4CCC4)
    O)C; CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1
    C[CH]2[CH]([CH]1C(=O)N[CH](CN3CCCCC3=O)[
    CH](O)C(=O)N4CCC4)C2(C)C; CC1(C)C2C(C(=O
    )NC(CN3CCCCC3=O)C(O)C(=O)N3CCC3)N(CC21)C
    (=O)C(NC(=O)C(F)(F)F)C(C)(C)C; CC(C)(C)[
    C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]
    ([C@H]1C(=O)N[C@@H](CN3CCCCC3=O)[C@@H](O
    )C(=O)N4CCC4)C2(C)C; CC1([C@@H]2[C@H]1[C
    @H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(
    F)F)C(=O)N[C@@H](CN3CCCCC3=O)[C@H](C(=O)
    N4CCC4)O)C    		 (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    41785 XA9 1 C19 H20 N2 O3 InChI=1S/C19H20N2O3/c1-4-
    24-18-14(9-6-10-20-18)15-
    13-8-5-7-12(11(2)3)16(13)
    21-17(15)19(22)23/h5-11,2
    1H,4H2,1-3H3,(H,22,23);
    FQMUHSXCUGVIDM-UHFFFAOYSA-N    		 CCOc1ncccc1c2c([nH]c3c(cccc23)C(C)C)C(O)
    =O; CCOc1c(cccn1)c2c3cccc(c3[nH]c2C(=O)O
    )C(C)C    		 3-(2-ethoxypyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    41786 XAA
    DB03724
    ZINC000031976670    		 0 C6 H10 N2 O S InChI=1S/C6H10N2OS/c1-4(9
    )5(7)6-8-2-3-10-6/h2-5,9H
    ,7H2,1H3/t4-,5+/m1/s1;
    QWDNYLFSFTUIKH-UHNVWZDZSA-N    		 OC(C(N)c1nccs1)C; CC(C(c1nccs1)N)O; C[C@
    H]([C@@H](c1nccs1)N)O; C[CH](O)[CH](N)c1
    sccn1; C[C@@H](O)[C@H](N)c1sccn1    		 (1S,2S)-1-AMINO-1-(1,3-THIAZOL-2-YL)PROPAN-2-OL
    41787 XAC
    CHEMBL273094
    ZINC000009210767    		 1 C21 H28 N6 O4 InChI=1S/C21H28N6O4/c1-3-
    11-26-19-17(20(29)27(12-4
    -2)21(26)30)24-18(25-19)1
    4-5-7-15(8-6-14)31-13-16(
    28)23-10-9-22/h5-8H,3-4,9
    -13,22H2,1-2H3,(H,23,28)(
    H,24,25);
    FIQGIOAELHTLHM-UHFFFAOYSA-N    		 CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OC
    C(=O)NCCN)cc3; CCCN1c2c([nH]c(n2)c3ccc(c
    c3)OCC(=O)NCCN)C(=O)N(C1=O)CCC; O=C(NCCN
    )COc3ccc(c2nc1c(C(=O)N(C(=O)N1CCC)CCC)n2
    )cc3    		 N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide
    41788 XAD
    ZINC000058650765    		 0 C11 H16 N5 O6 P InChI=1S/C11H16N5O6P/c12-
    10-9-11(14-4-13-10)16(5-1
    5-9)8-2-1-6(17)7(22-8)3-2
    1-23(18,19)20/h4-8,17H,1-
    3H2,(H2,12,13,14)(H2,18,1
    9,20)/t6-,7+,8+/m0/s1;
    NNMDAQXJNWKVBU-XLPZGREQSA-N    		 Nc1ncnc2n(cnc12)[C@H]3CC[C@H](O)[C@@H](C
    O[P](O)(O)=O)O3; c1nc(c2c(n1)n(cn2)C3CCC
    (C(O3)COP(=O)(O)O)O)N; c1nc(c2c(n1)n(cn2
    )[C@H]3CC[C@@H]([C@H](O3)COP(=O)(O)O)O)N
    ; Nc1ncnc2n(cnc12)[CH]3CC[CH](O)[CH](CO[
    P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n1cnc2c(n
    cnc12)N)CCC3O    		 9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-9H-PURIN-6-AMINE;
    2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL ADENINE
    41789 XAE
    ZINC000058638818    		 0 C14 H16 N5 O6 P InChI=1S/C14H16N5O6P/c15-
    14-7-1-9-10(2-8(7)16-5-17
    -14)19(6-18-9)13-3-11(20)
    12(25-13)4-24-26(21,22)23
    /h1-2,5-6,11-13,20H,3-4H2
    ,(H2,15,16,17)(H2,21,22,2
    3)/t11-,12+,13+/m0/s1;
    UFFSWZZTZZDDDX-YNEHKIRRSA-N    		 Nc1ncnc2cc3n(cnc3cc12)[CH]4C[CH](O)[CH](
    CO[P](O)(O)=O)O4; c1c2c(cc3c1ncn3C4CC(C(
    O4)COP(=O)(O)O)O)ncnc2N; Nc1ncnc2cc3n(cn
    c3cc12)[C@H]4C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O4; O=P(O)(O)OCC4OC(n3cnc2cc1c(ncnc1c
    c23)N)CC4O; c1c2c(cc3c1ncn3[C@H]4C[C@@H]
    ([C@H](O4)COP(=O)(O)O)O)ncnc2N    		 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE
    41790 XAF 1 C23 H20 F N3 O3 S InChI=1S/C23H20FN3O3S/c1-
    15-3-2-4-22(26-15)23-20(1
    4-25-27-23)17-7-10-21(24)
    19(13-17)16-5-8-18(9-6-16
    )31(29,30)12-11-28/h2-10,
    13-14,28H,11-12H2,1H3,(H,
    25,27);
    IFQCNLVDAWIXAR-UHFFFAOYSA-N    		 Cc1cccc(n1)c2c(c[nH]n2)c3ccc(c(c3)c4ccc(
    cc4)S(=O)(=O)CCO)F; Cc1cccc(n1)c2n[nH]cc
    2c3ccc(F)c(c3)c4ccc(cc4)[S](=O)(=O)CCO    		 2-[4-[2-fluoranyl-5-[3-(6-methylpyridin-2-yl)-1~{H}-pyrazol-4-yl]phenyl]phenyl]sulfonylethanol
    41791 XAG 0 C13 H28 N3 O7 P S InChI=1S/C13H28N3O7PS/c1-
    13(2,9-23-24(20,21)22)11(
    18)12(19)16-5-3-10(17)15-
    6-8-25-7-4-14/h11,18H,3-9
    ,14H2,1-2H3,(H,15,17)(H,1
    6,19)(H2,20,21,22)/t11-/m
    0/s1;
    CPTLMEGLDSUUPJ-NSHDSACASA-N    		 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC
    SCCN)O; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O
    )NCCSCCN)O; CC(C)(CO[P](O)(O)=O)[C@@H](O
    )C(=O)NCCC(=O)NCCSCCN; CC(C)(CO[P](O)(O)
    =O)[CH](O)C(=O)NCCC(=O)NCCSCCN; CC(COP(O
    )(=O)O)(C)C(O)C(NCCC(=O)NCCSCCN)=O    		 N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    41792 XAH
    ZINC000058650767    		 4 C16 H27 N8 O8 P InChI=1S/C16H27N8O8P/c17-
    4-2-1-3-8(18)15(27)23-32-
    33(28,29)30-5-9-11(25)12(
    26)16(31-9)24-7-22-10-13(
    19)20-6-21-14(10)24/h6-9,
    11-12,16,25-26H,1-5,17-18
    H2,(H,23,27)(H,28,29)(H2,
    19,20,21)/t8-,9+,11+,12+,
    16+/m0/s1;
    UZJSLDPAROCUBS-LEJQEAHTSA-N    		 O=P(O)(ONC(=O)C(N)CCCCN)OCC3OC(n2cnc1c(n
    cnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@H]
    3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)ON
    C(=O)[C@H](CCCCN)N)O)O)N; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)ONC(=O)C(CCCCN)
    N)O)O)N; NCCCC[CH](N)C(=O)NO[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc2
    3; NCCCC[C@H](N)C(=O)NO[P@@](O)(=O)OC[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23    		 5'-O-{(R)-hydroxy[(L-lysylamino)oxy]phosphoryl}adenosine
    41793 XAI 10 C5 H10 O4 InChI=1S/C5H10O4/c1-5(2,9
    )3(6)4(7)8/h3,6,9H,1-2H3,
    (H,7,8)/t3-/m0/s1;
    JTEYKUFKXGDTEU-VKHMYHEASA-N    		 CC(C)(O)[CH](O)C(O)=O; CC(C)(C(C(=O)O)O)
    O; CC(C)(O)[C@@H](O)C(O)=O; CC(C)([C@H](
    C(=O)O)O)O; O=C(O)C(O)C(C)(C)O    		 (2R)-2,3-dihydroxy-3-methylbutanoic acid
    41794 XAJ
    CHEMBL4877462    		 4 C17 H15 F3 N2 O3 InChI=1S/C17H15F3N2O3/c1-
    3-24-16(23)13-9(2)11(7-21
    -13)6-10-4-5-12(17(18,19)
    20)14-15(10)25-8-22-14/h4
    -5,7-8,21H,3,6H2,1-2H3;
    ZZBNHKLWSWWKKF-UHFFFAOYSA-N    		 CCOC(=O)c1c(c(c[nH]1)Cc2ccc(c3c2ocn3)C(F
    )(F)F)C; CCOC(=O)c1[nH]cc(Cc2ccc(c3ncoc2
    3)C(F)(F)F)c1C; c1nc(c(C)c1Cc2c3c(c(cc2)
    C(F)(F)F)nco3)C(=O)OCC    		 ethyl 3-methyl-4-{[4-(trifluoromethyl)-1,3-benzoxazol-7-yl]methyl}-1H-pyrrole-2-carboxylate
    41795 XAL
    ZINC000058650772    		 0 C12 H16 N5 O5 P InChI=1S/C12H16N5O5P/c13-
    11-10-12(15-5-14-11)17(6-
    16-10)8-2-1-7(9(18)3-8)4-
    22-23(19,20)21/h1-2,5-9,1
    8H,3-4H2,(H2,13,14,15)(H2
    ,19,20,21)/t7-,8-,9+/m0/s
    1;
    CZNHTUYPRVHNIW-XHNCKOQMSA-N    		 c1nc(c2c(n1)n(cn2)[C@@H]3C[C@H]([C@@H](C
    =C3)COP(=O)(O)O)O)N; O=P(O)(O)OCC3C=CC(n
    1c2ncnc(c2nc1)N)CC3O; c1nc(c2c(n1)n(cn2)
    C3CC(C(C=C3)COP(=O)(O)O)O)N; Nc1ncnc2n(c
    nc12)[C@@H]3C[C@@H](O)[C@H](CO[P](O)(O)=
    O)C=C3; Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH
    ](CO[P](O)(O)=O)C=C3    		 [(1S,4R,6R)-6-HYDROXY-4-(ADENIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
    41796 XAM
    ZINC000263620947    		 7 C44 H60 Cl2 N4 O14 InChI=1S/C44H60Cl2N4O14/c
    1-16(2)33-35(53)29(41(56)
    50(33)42-38(59-10)37(62-2
    3(9)51)36(20(6)61-42)64-4
    3(47)57)34(52)28-18(4)11-
    13-24-25(14-12-17(3)27(24
    )28)63-26-15-44(58,39(54)
    21(7)60-26)22(8)49-40(55)
    32-31(46)30(45)19(5)48-32
    /h11,13,16,18,20-22,24-28
    ,33,36-39,42,48,53-54,58H
    ,3,12,14-15H2,1-2,4-10H3,
    (H2,47,57)(H,49,55)/t18-,
    20-,21+,22-,24-,25+,26-,2
    7-,28-,33-,36+,37+,38+,39
    +,42+,44+/m0/s1;
    QOFXLOGWNULKEG-FHIRBROQSA-N    		 Cc1c(c(c([nH]1)C(=O)NC(C)C2(CC(OC(C2O)C)
    OC3CCC(=C)C4C3C=CC(C4C(=O)C5=C(C(N(C5=O)
    C6C(C(C(C(O6)C)OC(=O)N)OC(=O)C)OC)C(C)C)
    O)C)O)Cl)Cl; O=C(OC1C(OC)C(OC(C)C1OC(=O)
    N)N2C(=O)C(=C(O)C2C(C)C)C(=O)C6C(C=CC5C(
    OC3OC(C(O)C(O)(C3)C(NC(=O)c4c(Cl)c(Cl)c(
    n4)C)C)C)CC/C(=C)C56)C)C; CO[C@@H]1[C@H]
    (OC(C)=O)[C@H](OC(N)=O)[C@H](C)O[C@H]1N2
    [C@@H](C(C)C)C(=C(C(=O)[C@H]3[C@@H](C)C=
    C[C@H]4[C@@H](CCC(=C)[C@H]34)O[C@H]5C[C@
    @](O)([C@H](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)
    [C@H](O)[C@@H](C)O5)C2=O)O; Cc1c(c(c([nH
    ]1)C(=O)N[C@@H](C)[C@@]2(C[C@@H](O[C@@H]
    ([C@H]2O)C)O[C@@H]3CCC(=C)[C@H]4[C@H]3C=
    C[C@@H]([C@@H]4C(=O)C5=C([C@@H](N(C5=O)[
    C@H]6[C@@H]([C@@H]([C@@H]([C@@H](O6)C)OC
    (=O)N)OC(=O)C)OC)C(C)C)O)C)O)Cl)Cl; CO[C
    H]1[CH](OC(C)=O)[CH](OC(N)=O)[CH](C)O[CH
    ]1N2[CH](C(C)C)C(=C(C(=O)[CH]3[CH](C)C=C
    [CH]4[CH](CCC(=C)[CH]34)O[CH]5C[C](O)([C
    H](C)NC(=O)c6[nH]c(C)c(Cl)c6Cl)[CH](O)[C
    H](C)O5)C2=O)O    		 (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside;
    Amycolamicin
    41797 XAN
    CHEMBL1424
    DB02134
    ZINC000013517187    		 46 C5 H4 N4 O2 InChI=1S/C5H4N4O2/c10-4-2
    -3(7-1-6-2)8-5(11)9-4/h1H
    ,(H3,6,7,8,9,10,11);
    LRFVTYWOQMYALW-UHFFFAOYSA-N    		 O=C1NC(=O)c2nc[nH]c2N1; c1[nH]c2c(n1)C(=
    O)NC(=O)N2; O=C2c1ncnc1NC(=O)N2    		 XANTHINE
    41798 XAO
    CHEMBL35107
    DB08740
    ZINC000013532084    		 0 C14 H29 N O2 InChI=1S/C14H29NO2/c1-10(
    2)8-13(16)14(17)12(15)9-1
    1-6-4-3-5-7-11/h10-14,16-
    17H,3-9,15H2,1-2H3/t12-,1
    3-,14+/m0/s1;
    KGYZGGUJJIVOQX-MELADBBJSA-N    		 CC(C)CC(C(C(CC1CCCCC1)N)O)O; CC(C)C[CH](
    O)[CH](O)[CH](N)CC1CCCCC1; CC(C)C[C@H](O
    )[C@H](O)[C@@H](N)CC1CCCCC1; OC(CC(C)C)C
    (O)C(N)CC1CCCCC1; CC(C)C[C@@H]([C@@H]([C
    @H](CC1CCCCC1)N)O)O    		 CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE
    41799 XAP
    CHEMBL281021    		 6 C3 H10 N2 O InChI=1S/C3H10N2O/c4-2-1-
    3-6-5/h1-5H2;
    VSZFWDPIWSPZON-UHFFFAOYSA-N    		 NCCCON; O(N)CCCN; C(CN)CON 3-AMINOOXY-1-AMINOPROPANE
    41800 XAQ 1 C24 H28 F N3 O4 S InChI=1S/C24H28FN3O4S/c1-
    14(2)18-4-3-5-19-21(23(24
    (29)30)28-22(18)19)15-6-7
    -16(20(25)12-15)13-27-33(
    31,32)17-8-10-26-11-9-17/
    h3-7,12,14,17,26-28H,8-11
    ,13H2,1-2H3,(H,29,30);
    IRQVQJIZYPQYMS-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNS(=
    O)(=O)C4CCNCC4)C(=O)O; CC(C)c1cccc2c1[nH
    ]c(C(O)=O)c2c3ccc(CN[S](=O)(=O)C4CCNCC4)
    c(F)c3    		 3-[3-fluoranyl-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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