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

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

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

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

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

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

    • << < 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    12001 9R2 3 C22 H42 O7 InChI=1S/C22H42O7/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-18(23)28-16-17-19(24
    )20(25)21(26)22(27)29-17/
    h17,19-22,24-27H,2-16H2,1
    H3/t17-,19-,20+,21+,22+/m
    1/s1;
    JTWNPFJEQQORKD-ICGSVKGVSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)O)O)O
    )O; CCCCCCCCCCCCCCCC(=O)OC[CH]1O[CH](O)[
    CH](O)[CH](O)[CH]1O; CCCCCCCCCCCCCCCC(=O
    )OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@
    H]1O; CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]
    ([C@@H]([C@@H]([C@H](O1)O)O)O)O    		 [(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hexadecanoate
    12002 9R3 3 C29 H27 Cl2 N3 O4 S InChI=1S/C29H27Cl2N3O4S/c
    30-20-5-2-6-21(31)24(20)2
    5-19(27(38-33-25)15-7-8-1
    5)14-37-26-17-3-1-4-18(26
    )13-34(12-17)29-32-22-10-
    9-16(28(35)36)11-23(22)39
    -29/h2,5-6,9-11,15,17-18,
    26H,1,3-4,7-8,12-14H2,(H,
    35,36)/t17-,18+,26-;
    LRGRHLPTAIKGDV-JSCPRHNGSA-N    		 c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4C5CCC
    C4CN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl; OC(=O)
    c1ccc2nc(sc2c1)N3C[C@H]4CCC[C@@H](C3)[C@
    @H]4OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7; OC(c
    1cc2c(cc1)nc(s2)N3CC4C(C(C3)CCC4)OCc5c(o
    nc5c6c(cccc6Cl)Cl)C7CC7)=O; OC(=O)c1ccc2
    nc(sc2c1)N3C[CH]4CCC[CH](C3)[CH]4OCc5c(o
    nc5c6c(Cl)cccc6Cl)C7CC7; c1cc(c(c(c1)Cl)
    c2c(c(on2)C3CC3)COC4[C@@H]5CCC[C@H]4CN(C
    5)c6nc7ccc(cc7s6)C(=O)O)Cl    		 2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid
    12003 9R4 0 C9 H16 N2 O5 InChI=1S/C9H16N2O5/c1-9(2
    ,8(15)16)11-6(12)4-3-5(10
    )7(13)14/h5H,3-4,10H2,1-2
    H3,(H,11,12)(H,13,14)(H,1
    5,16)/t5-/m1/s1;
    SWPZYVBHCFOANH-RXMQYKEDSA-N    		 CC(C)(NC(=O)CC[CH](N)C(O)=O)C(O)=O; CC(C
    )(NC(=O)CC[C@@H](N)C(O)=O)C(O)=O; CC(C)(
    C(=O)O)NC(=O)CC[C@H](C(=O)O)N; NC(CCC(NC
    (C)(C(O)=O)C)=O)C(O)=O; CC(C)(C(=O)O)NC(
    =O)CCC(C(=O)O)N    		 D-gamma-glutamyl-2-methyl-L-alanine
    12004 9R5 10 C9 H10 Cl N O2 InChI=1S/C9H10ClNO2/c10-6
    -1-2-8-9(3-6)12-5-7(4-11)
    13-8/h1-3,7H,4-5,11H2/t7-
    /m1/s1;
    OGSHRCYGTQQEAO-SSDOTTSWSA-N    		 c1cc2c(cc1Cl)OCC(O2)CN; c1cc2c(cc1Cl)OC[
    C@H](O2)CN; NC[CH]1COc2cc(Cl)ccc2O1; NC[
    C@@H]1COc2cc(Cl)ccc2O1    		 [(2~{R})-6-chloranyl-2,3-dihydro-1,4-benzodioxin-2-yl]methanamine
    12005 9R6 1 C15 H18 F3 N O4 S InChI=1S/C15H18F3NO4S/c1-
    24(22,23)12-6-9(15(16,17)
    18)4-5-10(12)14(21)11(7-1
    9)13(20)8-2-3-8/h4-8,11,1
    3-14,19-21H,2-3H2,1H3/b19
    -7-/t11-,13+,14-/m0/s1;
    GOAAJVFYZPNLHO-MAVPCDBQSA-N    		 [H]/N=C\[C@H]([C@H](c1ccc(cc1S(=O)(=O)C)
    C(F)(F)F)O)[C@@H](C2CC2)O; C[S](=O)(=O)c
    1cc(ccc1[CH](O)[CH](C=N)[CH](O)C2CC2)C(F
    )(F)F; C[S](=O)(=O)c1cc(ccc1[C@H](O)[C@@
    H](C=N)[C@H](O)C2CC2)C(F)(F)F; CS(=O)(=O
    )c1cc(ccc1C(C(C=N)C(C2CC2)O)O)C(F)(F)F    		 (1R,2S,3R)-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol
    12006 9R7
    ZINC000001576202    		 0 C7 H12 N2 O5 InChI=1S/C7H12N2O5/c8-4(7
    (13)14)1-2-5(10)9-3-6(11)
    12/h4H,1-3,8H2,(H,9,10)(H
    ,11,12)(H,13,14)/t4-/m0/s
    1;
    ACIJGUBIMXQCMF-BYPYZUCNSA-N    		 N[CH](CCC(=O)NCC(O)=O)C(O)=O; C(CC(=O)NC
    C(=O)O)C(C(=O)O)N; C(CC(=O)NCC(=O)O)[C@@
    H](C(=O)O)N; NC(CCC(NCC(O)=O)=O)C(=O)O;
    N[C@@H](CCC(=O)NCC(O)=O)C(O)=O    		 L-gamma-glutamylglycine
    12007 9R8
    CHEMBL3937274    		 1 C27 H28 N4 O3 InChI=1S/C27H28N4O3/c1-18
    -4-3-5-19(14-18)15-24-22-
    16-23(26(32)17-25(22)29-2
    8-24)27(33)30(2)20-6-8-21
    (9-7-20)31-10-12-34-13-11
    -31/h3-9,14,16-17,32H,10-
    13,15H2,1-2H3,(H,28,29);
    YSQVIQVAUOYCCV-UHFFFAOYSA-N    		 Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(
    C)c4ccc(cc4)N5CCOCC5; CN(C(=O)c1cc2c(Cc3
    cccc(C)c3)n[nH]c2cc1O)c4ccc(cc4)N5CCOCC5    		 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide
    12008 9R9 8 C13 H15 Cl N2 O InChI=1S/C13H15ClN2O/c14-
    9-6-11(10-8-15-16-12(10)7
    -9)13(17)4-2-1-3-5-13/h6-
    8,17H,1-5H2,(H,15,16);
    BMCNEGXEBQNZAQ-UHFFFAOYSA-N    		 OC1(CCCCC1)c2cc(Cl)cc3[nH]ncc23; c1c(cc2
    c(c1C3(CCCCC3)O)cn[nH]2)Cl; C1C(CCCC1)(c
    3c2cnnc2cc(Cl)c3)O    		 1-(6-chloro-1H-indazol-4-yl)cyclohexan-1-ol
    12009 9RA
    CHEMBL1023
    DB00307
    ZINC000001539579    		 2 C24 H28 O2 InChI=1S/C24H28O2/c1-15-1
    3-20-21(24(5,6)12-11-23(2
    0,3)4)14-19(15)16(2)17-7-
    9-18(10-8-17)22(25)26/h7-
    10,13-14H,2,11-12H2,1,3-6
    H3,(H,25,26);
    NAVMQTYZDKMPEU-UHFFFAOYSA-N    		 Cc1cc2c(cc1C(=C)c3ccc(cc3)C(O)=O)C(C)(C)
    CCC2(C)C; O=C(O)c1ccc(cc1)C(/c2c(cc3c(c2
    )C(CCC3(C)C)(C)C)C)=C; Cc1cc2c(cc1C(=C)c
    3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C    		 4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]benzoic acid
    12010 9RB
    ZINC000584905493    		 5 C15 H17 N5 O2 InChI=1S/C15H17N5O2/c1-10
    -15(11(2)20(3)18-10)17-16
    -13-7-4-12(5-8-13)6-9-14(
    21)19-22/h4-9,22H,1-3H3,(
    H,19,21)/b9-6+,17-16+;
    GGZOJTXQALEQJU-OUWLFTCQSA-N    		 Cc1c(c(n(n1)C)C)/N=N/c2ccc(cc2)/C=C/C(=O
    )NO; Cn1nc(C)c(N=Nc2ccc(\C=C\C(=O)NO)cc2
    )c1C; Cc1c(c(n(n1)C)C)N=Nc2ccc(cc2)C=CC(
    =O)NO; Cn1nc(C)c(N=Nc2ccc(C=CC(=O)NO)cc2
    )c1C    		 (2E)-N-hydroxy-3-{4-[(E)-(1,3,5-trimethyl-1H-pyrazol-4-yl)diazenyl]phenyl}prop-2-enamide
    12011 9RC
    CHEMBL596169
    ZINC000013520531    		 6 C16 H18 N3 O10 P InChI=1S/C16H18N3O10P/c1-
    9-7-18(16(22)17-15(9)21)1
    4-6-12(20)13(28-14)8-27-3
    0(25,26)29-11-4-2-10(3-5-
    11)19(23)24/h2-5,7,12-14,
    20H,6,8H2,1H3,(H,25,26)(H
    ,17,21,22)/t12-,13+,14+/m
    0/s1;
    RWOAVOYBVRQNIZ-BFHYXJOUSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)Oc3
    ccc(cc3)[N+]([O-])=O)O2)C(=O)NC1=O; CC1=
    CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP
    (=O)(O)Oc3ccc(cc3)[N+](=O)[O-])O; O=C1NC
    (=O)C(C)=CN1C2CC(O)C(O2)COP(Oc3ccc([N+](
    [O-])=O)cc3)(=O)O; CC1=CN([C@H]2C[C@H](O
    )[C@@H](CO[P](O)(=O)Oc3ccc(cc3)[N+]([O-]
    )=O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2C
    C(C(O2)COP(=O)(O)Oc3ccc(cc3)[N+](=O)[O-]
    )O    		 5'-O-[(S)-hydroxy(4-nitrophenoxy)phosphoryl]thymidine;
    PNP-TMP
    12012 9RD 0 C6 H12 N2 Pt InChI=1S/C6H12N2.Pt/c7-5-
    3-1-2-4-6(5)8;/h1-4,7-8H2
    ;/q;+4;
    VBIULXMWZOJODI-UHFFFAOYSA-N    		 C1CCC2=C(C1)[NH2+][Pt+2][NH2+]2; [Pt+2]1
    [nH+]c2c([nH+]1)CCCC2; [Pt++].NC1=C(N)CC
    CC1    		 (cyclohex-1-ene-1,2-diamine)platinum(2+)
    12013 9RF 2 C19 H15 F3 N2 O3 S2 InChI=1S/C19H15F3N2O3S2/c
    1-11-8-14(6-7-15(11)27-9-
    17(25)26)28-10-16-23-24-1
    8(29-16)12-2-4-13(5-3-12)
    19(20,21)22/h2-8H,9-10H2,
    1H3,(H,25,26);
    NLJZRFBMZSIDNW-UHFFFAOYSA-N    		 c3(c1ccc(C(F)(F)F)cc1)nnc(CSc2ccc(OCC(=O
    )O)c(C)c2)s3; Cc1cc(ccc1OCC(=O)O)SCc2nnc
    (s2)c3ccc(cc3)C(F)(F)F; Cc1cc(SCc2sc(nn2
    )c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O    		 {2-methyl-4-[({5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]phenoxy}acetic acid
    12014 9RH 12 C8 H7 F3 O2 InChI=1S/C8H7F3O2/c9-8(10
    ,11)7(12,13)6-4-2-1-3-5-6
    /h1-5,12-13H;
    APDULARNYREANX-UHFFFAOYSA-N    		 OC(O)(c1ccccc1)C(F)(F)F; c1ccc(cc1)C(C(F
    )(F)F)(O)O    		 2,2,2-trifluoromethyl acetophenone hydrate
    12015 9RI 0 C14 H26 N2 O2 InChI=1S/C14H26N2O2/c1-16
    (7-3-2-4-12(15)14(17)18)1
    3-9-10-5-6-11(13)8-10/h10
    -13H,2-9,15H2,1H3,(H,17,1
    8)/t10-,11+,12-,13-/m0/s1;
    MTHLDISTJBLADT-RNJOBUHISA-N    		 CN(CCCC[CH](N)C(O)=O)[CH]1C[CH]2CC[CH]1C
    2; CN(CCCC[C@H](N)C(O)=O)[C@H]1C[C@H]2CC
    [C@@H]1C2; CN(CCCCC(N)C(=O)O)C1CC2CCC1C2
    ; CN(CCCC[C@@H](C(=O)O)N)[C@H]1C[C@H]2CC
    [C@@H]1C2; CN(CCCCC(C(=O)O)N)C1CC2CCC1C2    		 N~6~-[(1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl]-N~6~-methyl-L-lysine
    12016 9RJ 2 C18 H14 O2 InChI=1S/C18H14O2/c19-17-
    11-9-13(12-18(17)20)8-10-
    15-6-3-5-14-4-1-2-7-16(14
    )15/h1-12,19-20H/b10-8+;
    XOIWJLBRXWVWJJ-CSKARUKUSA-N    		 Oc1ccc(C=Cc2cccc3ccccc23)cc1O; c1ccc2c(c
    1)cccc2C=Cc3ccc(c(c3)O)O; c1ccc2c(c1)ccc
    c2/C=C/c3ccc(c(c3)O)O; Oc1ccc(\C=C\c2ccc
    c3ccccc23)cc1O    		 4-[(~{E})-2-naphthalen-1-ylethenyl]benzene-1,2-diol
    12017 9RK
    ZINC000000068492    		 5 C14 H13 N O4 InChI=1S/C14H13NO4/c16-14
    (13-6-3-7-17-13)15-8-10-9
    -18-11-4-1-2-5-12(11)19-1
    0/h1-7,10H,8-9H2,(H,15,16
    )/t10-/m1/s1;
    IRQMQVKHNLGEFH-SNVBAGLBSA-N    		 c1ccc2c(c1)OCC(O2)CNC(=O)c3ccco3; O=C(NC
    [CH]1COc2ccccc2O1)c3occc3; O=C(NC[C@@H]1
    COc2ccccc2O1)c3occc3; c1ccc2c(c1)OC[C@H]
    (O2)CNC(=O)c3ccco3    		 ~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide
    12018 9RL
    ZINC000027428844    		 1 C18 H18 Cl N3 O InChI=1S/C18H18ClN3O/c1-1
    8(23,15-5-3-2-4-6-15)17(2
    2-13-20-12-21-22)11-14-7-
    9-16(19)10-8-14/h2-10,12-
    13,17,23H,11H2,1H3/t17-,1
    8+/m0/s1;
    YULDTPKHZNKFEY-ZWKOTPCHSA-N    		 CC(c1ccccc1)(C(Cc2ccc(cc2)Cl)n3cncn3)O;
    C[C@](O)([C@H](Cc1ccc(Cl)cc1)n2cncn2)c3c
    cccc3; C(C(C(C)(O)c1ccccc1)n2cncn2)c3ccc
    (cc3)Cl; C[C](O)([CH](Cc1ccc(Cl)cc1)n2cn
    cn2)c3ccccc3; C[C@@](c1ccccc1)([C@H](Cc2
    ccc(cc2)Cl)n3cncn3)O    		 (2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol
    12019 9RM
    ZINC000000114382    		 1 C11 H9 F3 N4 O InChI=1S/C11H9F3N4O/c1-6-
    9(16-10(19)18-17-6)15-8-4
    -2-3-7(5-8)11(12,13)14/h2
    -5H,1H3,(H2,15,16,18,19);
    DDMOHNSTFUBVJB-UHFFFAOYSA-N    		 O=C2N=NC(=C(Nc1cc(ccc1)C(F)(F)F)N2)C; CC
    1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F    		 6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-triazin-3(4H)-one
    12020 9RN 35 C6 H10 O5 InChI=1S/C6H10O5/c7-3-2-1
    -10-5(3)4(8)6(9)11-2/h2-9
    H,1H2/t2-,3+,4-,5+,6+/m1/
    s1;
    DCQFFOLNJVGHLW-RDQKPOQOSA-N    		 O[C@H]1O[C@@H]2CO[C@H]([C@H]1O)[C@H]2O;
    OC1OC2COC(C2O)C1O; C1[C@@H]2[C@@H]([C@H]
    (O1)[C@H]([C@H](O2)O)O)O; C1C2C(C(O1)C(C
    (O2)O)O)O; O[CH]1O[CH]2CO[CH]([CH]1O)[CH
    ]2O    		 3,6-anhydro-alpha-D-galactopyranose
    12021 9RO 1 C32 H46 O4 InChI=1S/C32H46O4/c1-21(7
    -5-9-31(36-4)25-12-14-26(
    33)15-13-25)27-16-17-28-2
    4(8-6-18-32(27,28)3)11-10
    -23-19-29(34)22(2)30(35)2
    0-23/h10-15,21,27-31,33-3
    5H,2,5-9,16-20H2,1,3-4H3/
    b24-11+/t21-,27-,28+,29-,
    30-,31-,32-/m1/s1;
    LNLTYAYGVNOEBQ-OJABYWBNSA-N    		 C[C@H](CCC[C@H](c1ccc(cc1)O)OC)[C@H]2CC[
    C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)[
    C@@H](C4)O)O)C; CO[CH](CCC[CH](C)[CH]1CC
    [CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH]
    (O)C3)c4ccc(O)cc4; CC(CCCC(c1ccc(cc1)O)O
    C)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C
    ; CO[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2C(/C
    CC[C@]12C)=C/C=C3/C[C@@H](O)C(=C)[C@H](O
    )C3)c4ccc(O)cc4
    12022 9RP 1 C16 H12 N4 O InChI=1S/C16H12N4O/c21-16
    -13(10-18-20(16)12-4-2-1-
    3-5-12)15-8-11-9-17-7-6-1
    4(11)19-15/h1-10,19,21H;
    GOEIALIONKXAFO-UHFFFAOYSA-N    		 c1ccc(cc1)n2c(c(cn2)c3cc4cnccc4[nH]3)O;
    Oc1n(ncc1c2[nH]c3ccncc3c2)c4ccccc4; n3(c
    (c(c2cc1c(ccnc1)n2)cn3)O)c4ccccc4    		 1-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ol
    12023 9RQ 1 C18 H17 O8 P S InChI=1S/C18H17O8PS/c1-12
    (13-5-3-2-4-6-13)27(20,21
    )26-15-7-8-16-14(11-28(22
    ,23)24)9-18(19)25-17(16)1
    0-15/h2-10,12H,11H2,1H3,(
    H,20,21)(H,22,23,24)/t12-
    /m0/s1;
    HLYLTMSHSJKDCP-LBPRGKRZSA-N    		 CC(c1ccccc1)P(=O)(O)Oc2ccc3c(c2)OC(=O)C=
    C3CS(=O)(=O)O; C[CH](c1ccccc1)[P](O)(=O)
    Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O; C[C
    @@H](c1ccccc1)P(=O)(O)Oc2ccc3c(c2)OC(=O)
    C=C3CS(=O)(=O)O; C[C@@H](c1ccccc1)[P](O)
    (=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O    		 [2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid
    12024 9RR
    CHEMBL4597216    		 4 C27 H32 N8 O2 InChI=1S/C27H32N8O2/c1-3-
    20-22(24(28)34-26(30)32-2
    0)16-6-10-18(11-7-16)36-1
    4-5-15-37-19-12-8-17(9-13
    -19)23-21(4-2)33-27(31)35
    -25(23)29/h6-13H,3-5,14-1
    5H2,1-2H3,(H4,28,30,32,34
    )(H4,29,31,33,35);
    CWKNXRKHGBGSLU-UHFFFAOYSA-N    		 CCc1c(c(nc(n1)N)N)c2ccc(cc2)OCCCOc3ccc(c
    c3)c4c(nc(nc4N)N)CC; CCc1nc(N)nc(N)c1c2c
    cc(OCCCOc3ccc(cc3)c4c(N)nc(N)nc4CC)cc2;
    Nc1nc(CC)c(c(n1)N)c2ccc(cc2)OCCCOc3ccc(c
    c3)c4c(CC)nc(nc4N)N    		 5,5'-[propane-1,3-diylbis(oxy-4,1-phenylene)]bis(6-ethylpyrimidine-2,4-diamine)
    12025 9RS 1 C25 H22 N6 O2 InChI=1S/C25H22N6O2/c1-16
    -23(22-13-18-15-26-11-10-
    21(18)29-22)24(32)31(30-1
    6)20-9-5-6-17(12-20)14-27
    -25(33)28-19-7-3-2-4-8-19
    /h2-13,15,29,32H,14H2,1H3
    ,(H2,27,28,33);
    NMKKTNKAENJFOY-UHFFFAOYSA-N    		 Cc1c(c(n(n1)c2cccc(c2)CNC(=O)Nc3ccccc3)O
    )c4cc5cnccc5[nH]4; n3(c(c(c2cc1cnccc1n2)
    c(C)n3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5; Cc1
    nn(c(O)c1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)
    Nc5ccccc5)c4    		 N-({3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
    12026 9RT 1 C13 H15 N3 O2 S InChI=1S/C13H15N3O2S/c14-
    9-11-4-6-13(7-5-11)19(17,
    18)16-10-12-3-1-2-8-15-12
    /h1-8,16H,9-10,14H2;
    XVNHUDOTGRKSHU-UHFFFAOYSA-N    		 NCc1ccc(cc1)[S](=O)(=O)NCc2ccccn2; c1ccn
    c(c1)CNS(=O)(=O)c2ccc(cc2)CN    		 4-(aminomethyl)-~{N}-(pyridin-2-ylmethyl)benzenesulfonamide
    12027 9RU 2 C31 H41 Cl2 N5 O2 Ru S InChI=1S/C31H41N5O2S.2ClH
    .Ru/c1-19-12-20(2)29(21(3
    )13-19)35-10-11-36(18-35)
    30-22(4)14-24(15-23(30)5)
    16-32-27(37)9-7-6-8-26-28
    -25(17-39-26)33-31(38)34-
    28;;;/h12-15,25-26,28H,6-
    11,16-17H2,1-5H3,(H,32,37
    )(H2,33,34,38);2*1H;/q+1;
    ;;+2/p-2/t25-,26-,28-;;;/
    m0.../s1;
    VGZBJQOZYFCODI-ZYPDNKHZSA-L    		 Cc1cc(C)c(N2CC[N+](=C2[Ru](Cl)Cl)c3c(C)c
    c(CNC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)c
    c3C)c(C)c1; Cc1cc(c(c(c1)C)N2CC[N+](=C2[
    Ru](Cl)Cl)c3c(cc(cc3C)CNC(=O)CCCCC4C5C(C
    S4)NC(=O)N5)C)C; Cc1cc(c(c(c1)C)N2CC[N+]
    (=C2[Ru](Cl)Cl)c3c(cc(cc3C)CNC(=O)CCCC[C
    @H]4[C@@H]5[C@H](CS4)NC(=O)N5)C)C; Cc1cc
    (C)c(N2CC[N+](=C2[Ru](Cl)Cl)c3c(C)cc(CNC
    (=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)c
    c3C)c(C)c1
    12028 9RV 1 C22 H23 N5 O2 InChI=1S/C22H23N5O2/c1-2-
    3-7-21(28)24-12-15-5-4-6-
    17(10-15)27-22(29)18(14-2
    5-27)20-11-16-13-23-9-8-1
    9(16)26-20/h4-6,8-11,13-1
    4,26,29H,2-3,7,12H2,1H3,(
    H,24,28);
    QHVJCCLHYRIBOU-UHFFFAOYSA-N    		 CCCCC(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cncc
    c4[nH]3)O; n3(c(c(c2cc1cnccc1n2)cn3)O)c4
    cc(CNC(CCCC)=O)ccc4; CCCCC(=O)NCc1cccc(c
    1)n2ncc(c2O)c3[nH]c4ccncc4c3    		 N-({3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)pentanamide
    12029 9RW
    ZINC000000391877    		 4 C9 H10 O2 InChI=1S/C9H10O2/c1-7(9(1
    0)11)8-5-3-2-4-6-8/h2-7H,
    1H3,(H,10,11)/t7-/m0/s1;
    YPGCWEMNNLXISK-ZETCQYMHSA-N    		 CC(c1ccccc1)C(=O)O; C[C@@H](c1ccccc1)C(=
    O)O; C[CH](C(O)=O)c1ccccc1; C[C@H](C(O)=
    O)c1ccccc1    		 (2~{S})-2-phenylpropanoic acid
    12030 9RX
    CHEMBL3577962
    ZINC000473119869    		 2 C18 H14 N6 O3 S InChI=1S/C18H14N6O3S/c25-
    14(21-17-19-12-7-3-4-8-13
    (12)20-17)9-28-18-22-15(2
    3-24-18)10-5-1-2-6-11(10)
    16(26)27/h1-8H,9H2,(H,26,
    27)(H,22,23,24)(H2,19,20,
    21,25);
    MWUOXWJZZXSQFY-UHFFFAOYSA-N    		 c1ccc(c(c1)c2[nH]nc(n2)SCC(=O)Nc3[nH]c4c
    cccc4n3)C(=O)O; OC(=O)c1ccccc1c2[nH]nc(S
    CC(=O)Nc3[nH]c4ccccc4n3)n2    		 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid
    12031 9RY 1 C23 H19 N7 O2 InChI=1S/C23H19N7O2/c31-2
    2-19(20-10-16-12-24-14-26
    -21(16)29-20)13-27-30(22)
    18-8-4-5-15(9-18)11-25-23
    (32)28-17-6-2-1-3-7-17/h1
    -10,12-14,31H,11H2,(H,24,
    26,29)(H2,25,28,32);
    QBPBWCKGIYYDOU-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4
    cc5cncnc5[nH]4)O; Oc1n(ncc1c2[nH]c3ncncc
    3c2)c4cccc(CNC(=O)Nc5ccccc5)c4; n3(c(c(c
    2cc1c(ncnc1)n2)cn3)O)c5cc(CNC(Nc4ccccc4)
    =O)ccc5    		 N-({3-[5-hydroxy-4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
    12032 9RZ 1 C26 H31 N5 O5 InChI=1S/C26H31N5O5/c1-29
    (17-5-7-18(8-6-17)30-10-1
    2-36-13-11-30)25(33)21-14
    -20-22(15-23(21)32)27-28-
    24(20)26(34)31-9-3-4-19(1
    6-31)35-2/h5-8,14-15,19,3
    2H,3-4,9-13,16H2,1-2H3,(H
    ,27,28)/t19-/m0/s1;
    RSPZSUZMTGTRAT-IBGZPJMESA-N    		 CO[CH]1CCCN(C1)C(=O)c2n[nH]c3cc(O)c(cc23
    )C(=O)N(C)c4ccc(cc4)N5CCOCC5; CN(c1ccc(c
    c1)N2CCOCC2)C(=O)c3cc4c(cc3O)[nH]nc4C(=O
    )N5CCCC(C5)OC; CO[C@H]1CCCN(C1)C(=O)c2n[
    nH]c3cc(O)c(cc23)C(=O)N(C)c4ccc(cc4)N5CC
    OCC5; CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(
    cc3O)[nH]nc4C(=O)N5CCC[C@@H](C5)OC    		 3-[(3~{S})-3-methoxypiperidin-1-yl]carbonyl-~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-1~{H}-indazole-5-carboxamide
    12033 9S0
    ZINC000018083908    		 3 C17 H17 N5 O5 InChI=1S/C17H17N5O5/c1-3-
    4-10-14-13(9(7-18)16(19)2
    7-17(14)21-20-10)8-5-11(2
    2(24)25)15(23)12(6-8)26-2
    /h5-6,13,23H,3-4,19H2,1-2
    H3,(H,20,21)/t13-/m0/s1;
    RWKXJNWNTFOJQN-ZDUSSCGKSA-N    		 CCCc1n[nH]c2OC(=C(C#N)[CH](c3cc(OC)c(O)c
    (c3)[N](=O)=O)c12)N; CCCc1c2c([nH]n1)OC(
    =C([C@@H]2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N
    ; CCCc1n[nH]c2OC(=C(C#N)[C@H](c3cc(OC)c(
    O)c(c3)[N](=O)=O)c12)N; CCCc1c2c([nH]n1)
    OC(=C(C2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N;
    O2c3c(C(c1cc(OC)c(c(c1)N(=O)=O)O)C(=C2N)
    C#N)c(CCC)nn3    		 (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
    12034 9S1 1 C24 H21 N7 O2 InChI=1S/C24H21N7O2/c25-2
    2-10-9-19-21(30-22)12-20(
    29-19)18-14-27-31(23(18)3
    2)17-8-4-5-15(11-17)13-26
    -24(33)28-16-6-2-1-3-7-16
    /h1-12,14,29,32H,13H2,(H2
    ,25,30)(H2,26,28,33);
    UTXKUUYFKOVOOK-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4
    cc5c([nH]4)ccc(n5)N)O; n3(c(c(c1cc2nc(cc
    c2n1)N)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5;
    Nc1ccc2[nH]c(cc2n1)c3cnn(c3O)c4cccc(CNC
    (=O)Nc5ccccc5)c4    		 N-({3-[4-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-hydroxy-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
    12035 9S2 1 C30 H38 N15 O19 P3 InChI=1S/C30H38N15O19P3/c
    31-22-13-25(37-4-34-22)43
    (7-40-13)28-17(48)16(47)1
    1(60-28)2-57-67(55,56)64-
    20-12(61-30(21(20)62-65(5
    0,51)52)45-9-42-15-24(33)
    36-6-39-27(15)45)3-58-66(
    53,54)63-19-10(1-46)59-29
    (18(19)49)44-8-41-14-23(3
    2)35-5-38-26(14)44/h4-12,
    16-21,28-30,46-49H,1-3H2,
    (H,53,54)(H,55,56)(H2,31,
    34,37)(H2,32,35,38)(H2,33
    ,36,39)(H2,50,51,52)/t10-
    ,11-,12-,16-,17-,18+,19?,
    20-,21-,28+,29-,30?/m1/s1;
    QNZAOYRRZJFVRM-ZNIXMAFJSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C
    @@H]4OP(=O)(O)O)n5cnc6c5ncnc6N)COP(=O)(O
    )O[C@@H]7[C@H](O[C@H]([C@@H]7O)n8cnc9c8n
    cnc9N)CO)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO[P](O)(=O)O[CH]4[CH](CO[P](O)(=O)O[
    CH]5[CH](O)[CH](O[CH]5CO)n6cnc7c(N)ncnc6
    7)O[CH]([CH]4O[P](O)(O)=O)n8cnc9c(N)ncnc
    89)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@H]3
    O[C@H](CO[P](O)(=O)O[C@@H]4[C@H](CO[P](O
    )(=O)O[C@@H]5[C@H](O)[C@@H](O[C@@H]5CO)n
    6cnc7c(N)ncnc67)O[C@@H]([C@@H]4O[P](O)(O
    )=O)n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O; N
    c1ncnc2c1ncn2C1OC(CO)C(OP(=O)(O)OCC2OC(n
    3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2OP(=O)(O)
    OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C1O; c1n
    c(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C
    (OC(C4OP(=O)(O)O)n5cnc6c5ncnc6N)COP(=O)(
    O)OC7C(OC(C7O)n8cnc9c8ncnc9N)CO)O)O)N    		 (2S,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-4-{[(S)-{[(2R,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-({[(S)-{[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)oxolan-3-yl dihydrogen phosphate (non-preferred name)
    12036 9S3
    CHEMBL3353992
    ZINC000117490807    		 4 C30 H35 N3 O InChI=1S/C30H35N3O/c1-22-
    19-29(31-27-9-5-3-6-10-27
    )28-20-26(15-16-30(28)33(
    22)23(2)34)25-13-11-24(12
    -14-25)21-32-17-7-4-8-18-
    32/h3,5-6,9-16,20,22,29,3
    1H,4,7-8,17-19,21H2,1-2H3
    /t22-,29+/m0/s1;
    HHLPOWRWLBEWKR-PZGXJGMVSA-N    		 CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCC
    CC4)Nc5ccccc5; C[C@H]1C[C@H](c2cc(ccc2N1
    C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5; C[
    C@H]1C[C@@H](Nc2ccccc2)c3cc(ccc3N1C(C)=O
    )c4ccc(CN5CCCCC5)cc4; C[CH]1C[CH](Nc2ccc
    cc2)c3cc(ccc3N1C(C)=O)c4ccc(CN5CCCCC5)cc
    4; O=C(N3c1ccc(cc1C(Nc2ccccc2)CC3C)c4ccc
    (cc4)CN5CCCCC5)C    		 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone
    12037 9S4 1 C11 H17 F N O7 InChI=1S/C11H16FNO7/c1-4(
    15)13-8-6(2-5(16)3-14)20-
    10(11(18)19)7(12)9(8)17/h
    5-9,14,16-17H,2-3H2,1H3,(
    H-,13,15,18,19)/p+1/t5-,6
    -,7+,8-,9-/m0/s1;
    DFROFKMCNZKOFD-PQFOHKHZSA-O    		 O=C(O)C=1C(F)C(C(C([O+]=1)CC(CO)O)NC(=O)
    C)O; CC(=O)NC1C([O+]=C(C(C1O)F)C(=O)O)CC
    (CO)O; CC(=O)N[CH]1[CH](O)[CH](F)C(=[O+]
    [CH]1C[CH](O)CO)C(O)=O; CC(=O)N[C@H]1[C@
    @H]([O+]=C([C@@H]([C@@H]1O)F)C(=O)O)C[C@
    @H](CO)O; CC(=O)N[C@@H]1[C@@H](O)[C@@H](
    F)C(=[O+][C@H]1C[C@H](O)CO)C(O)=O    		 (2~{S},3~{R},4~{R},5~{R})-3-acetamido-2-[(2~{S})-2,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
    12038 9S5
    CHEMBL5088348    		 1 C19 H24 N6 O2 InChI=1S/C19H24N6O2/c1-14
    (16-12-20-5-6-21-16)24-18
    -22-10-15(11-23-18)17(26)
    25-7-2-19(13-25)3-8-27-9-
    4-19/h5-6,10-12,14H,2-4,7
    -9,13H2,1H3,(H,22,23,24)/
    t14-/m0/s1;
    RZEQDKIIEMKNMN-AWEZNQCLSA-N    		 C[C@@H](c1cnccn1)Nc2ncc(cn2)C(=O)N3CCC4(
    C3)CCOCC4; C[CH](Nc1ncc(cn1)C(=O)N2CCC3(
    CCOCC3)C2)c4cnccn4; CC(c1cnccn1)Nc2ncc(c
    n2)C(=O)N3CCC4(C3)CCOCC4; CC(Nc1ncc(cn1)
    C(=O)N1CCC2(C1)CCOCC2)c1cnccn1; C[C@H](N
    c1ncc(cn1)C(=O)N2CCC3(CCOCC3)C2)c4cnccn4    		 (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone
    12039 9S6
    CHEMBL4597874    		 3 C30 H36 N2 O2 InChI=1S/C30H36N2O2/c1-23
    (2)31-17-19-32(20-18-31)2
    7-15-13-25(14-16-27)30(26
    -10-6-11-28(34)22-26)29(1
    2-7-21-33)24-8-4-3-5-9-24
    /h3-6,8-11,13-16,22-23,33
    -34H,7,12,17-21H2,1-2H3/b
    30-29+;
    MVDJTCFLEZIJEJ-QVIHXGFCSA-N    		 CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3cccc(O)c3)
    =C(/CCCO)c4ccccc4; CC(C)N1CCN(CC1)c2ccc(
    cc2)C(=C(CCCO)c3ccccc3)c4cccc(c4)O; CC(C
    )N1CCN(CC1)c2ccc(cc2)C(c3cccc(O)c3)=C(CC
    CO)c4ccccc4; CC(C)N1CCN(CC1)c2ccc(cc2)/C
    (=C(/CCCO)\c3ccccc3)/c4cccc(c4)O    		 3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
    12040 9S7 1 C11 H18 F N O7 InChI=1S/C11H18FNO7/c1-4(
    15)13-7-8(17)6(12)10(11(1
    8)19)20-9(7)5(16)2-3-14/h
    5-10,14,16-17H,2-3H2,1H3,
    (H,13,15)(H,18,19)/t5-,6-
    ,7-,8+,9+,10+/m1/s1;
    MCQSBVLYLCZSNU-AIGBEWNKSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H](C(O[C@H]1[C@@H
    ](CCO)O)C(=O)O)F)O; O=C(O)C1C(F)C(C(C(O1
    )C(O)CCO)NC(=O)C)O; CC(=O)N[CH]1[CH](O)[
    CH](F)[CH](O[CH]1[CH](O)CCO)C(O)=O; CC(=
    O)N[C@@H]1[C@@H](O)[C@@H](F)[C@H](O[C@H]
    1[C@H](O)CCO)C(O)=O; CC(=O)NC1C(C(C(OC1C
    (CCO)O)C(=O)O)F)O    		 5-acetamido-2,6-anhydro-3,5,8-trideoxy-3-fluoro-D-threo-L-galacto-nononic acid;
    5-(acetylamino)-2,6-anhydro-3,5,8-trideoxy-3-fluoro-D-threo-L-galacto-nononic acid
    12041 9S8 36 Fe4 S4 InChI=1S/4Fe.4S;
    LJBDFODJNLIPKO-UHFFFAOYSA-N    		 S1[Fe][S]2[Fe]13S[Fe][S]3[Fe]2; S1[Fe]S[
    Fe]S[Fe]S[Fe]1    		 Non-cubane [4Fe-4S]-cluster
    12042 9SB
    ZINC000004261812    		 4 C2 H5 Br O3 S InChI=1S/C2H5BrO3S/c3-1-2
    -7(4,5)6/h1-2H2,(H,4,5,6);
    OQFSYHWITGFERZ-UHFFFAOYSA-N    		 C(CBr)S(=O)(=O)O; O[S](=O)(=O)CCBr 2-bromanylethanesulfonic acid
    12043 9SC
    CHEMBL1112
    DB01238
    ZINC000001851149    		 8 C23 H27 Cl2 N3 O2 InChI=1S/C23H27Cl2N3O2/c2
    4-19-4-3-5-21(23(19)25)28
    -13-11-27(12-14-28)10-1-2
    -15-30-18-8-6-17-7-9-22(2
    9)26-20(17)16-18/h3-6,8,1
    6H,1-2,7,9-15H2,(H,26,29);
    CEUORZQYGODEFX-UHFFFAOYSA-N    		 Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)C
    C2)c1Cl; c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCC
    COc3ccc4c(c3)NC(=O)CC4    		 7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;
    Aripiprazole
    12044 9SD 1 C11 H17 F N O7 InChI=1S/C11H16FNO7/c1-4(
    15)13-7-8(17)6(12)10(11(1
    8)19)20-9(7)5(16)2-3-14/h
    5-9,14,16-17H,2-3H2,1H3,(
    H-,13,15,18,19)/p+1/t5-,6
    -,7-,8+,9+/m1/s1;
    CHPKCUSAUNABPC-HXLXBVJFSA-O    		 CC(=O)N[C@@H]1[C@H]([C@H](C(=[O+][C@H]1[
    C@@H](CCO)O)C(=O)O)F)O; CC(=O)N[CH]1[CH]
    (O)[CH](F)C(=[O+][CH]1[CH](O)CCO)C(O)=O;
    CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(=[O+]
    [C@H]1[C@H](O)CCO)C(O)=O; O=C(O)C=1C(F)C
    (C(C([O+]=1)C(O)CCO)NC(=O)C)O; CC(=O)NC1
    C(C(C(=[O+]C1C(CCO)O)C(=O)O)F)O    		 (2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R})-1,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
    12045 9SE 2 C6 H9 N O4 Se InChI=1S/C6H9NO4Se/c1-6(5
    (10)11)7-3(2-12-6)4(8)9/h
    3,7H,2H2,1H3,(H,8,9)(H,10
    ,11)/t3-,6+/m0/s1;
    YQSKWMPEENRPTH-BBIVZNJYSA-N    		 C[C@]1(N[C@@H](C[Se]1)C(=O)O)C(=O)O; CC1
    (NC(C[Se]1)C(=O)O)C(=O)O; C[C]1(N[CH](C[
    Se]1)C(O)=O)C(O)=O; C[C@]1(N[C@@H](C[Se]
    1)C(O)=O)C(O)=O    		 (2~{R},4~{R})-2-methyl-1,3-selenazolidine-2,4-dicarboxylic acid
    12046 9SF
    CHEMBL322782
    ZINC000005641945    		 9 C16 H19 N3 O3 InChI=1S/C16H19N3O3/c20-1
    1(8-14-15(21)6-3-7-17-14)
    9-19-10-18-13-5-2-1-4-12(
    13)16(19)22/h1-2,4-5,10,1
    4-15,17,21H,3,6-9H2/t14-,
    15+/m1/s1;
    FWVHWDSCPKXMDB-CABCVRRESA-N    		 c1ccc2c(c1)C(=O)N(C=N2)CC(=O)C[C@@H]3[C@
    H](CCCN3)O; O[C@H]1CCCN[C@@H]1CC(=O)CN2C
    =Nc3ccccc3C2=O; c1ccc2c(c1)C(=O)N(C=N2)C
    C(=O)CC3C(CCCN3)O; O[CH]1CCCN[CH]1CC(=O)
    CN2C=Nc3ccccc3C2=O; N=2c1ccccc1C(N(C=2)C
    C(=O)CC3NCCCC3O)=O    		 3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
    12047 9SG
    CHEMBL4126987    		 1 C11 H17 F2 N O7 InChI=1S/C11H17F2NO7/c1-4
    (16)14-5-2-7(12)11(13,10(
    19)20)21-9(5)8(18)6(17)3-
    15/h5-9,15,17-18H,2-3H2,1
    H3,(H,14,16)(H,19,20)/t5-
    ,6-,7-,8-,9-,11-/m1/s1;
    AHSNGFVNAWRJGS-WNBQUBFESA-N    		 O=C(C)NC1C(C(C(CO)O)O)OC(C(C1)F)(F)C(=O)
    O; CC(=O)N[C@@H]1C[C@@H](F)[C@@](F)(O[C@
    H]1[C@H](O)[C@H](O)CO)C(O)=O; CC(=O)NC1C
    C(C(OC1C(C(CO)O)O)(C(=O)O)F)F; CC(=O)N[C
    @@H]1C[C@H]([C@@](O[C@H]1[C@@H]([C@@H](C
    O)O)O)(C(=O)O)F)F; CC(=O)N[CH]1C[CH](F)[
    C](F)(O[CH]1[CH](O)[CH](O)CO)C(O)=O    		 (2R,3R,5R,6R)-5-acetamido-2,3-bis(fluoranyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid;
    (2~{R},3~{R},5~{R},6~{R})-5-acetamido-2,3-bis(fluoranyl)-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
    12048 9SI 0 C18 H24 N6 O7 P InChI=1S/C18H23N6O7P/c19-
    5-10-1-3-11(4-2-10)6-23-8
    -22-17-13(16(23)20)21-9-2
    4(17)18-15(26)14(25)12(31
    -18)7-30-32(27,28)29/h1-4
    ,8-9,12,14-15,18,20,25-26
    H,5-7,19H2,(H2,27,28,29)/
    p+1/t12-,14-,15-,18-/m1/s
    1;
    BZYUSKWOMPCXQZ-SCFUHWHPSA-O    		 c1cc(ccc1CN)C[n+]2cnc3c(c2N)ncn3[C@H]4[C
    @@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O; NC
    c1ccc(C[n+]2cnc3n(cnc3c2N)[C@@H]4O[C@H](
    CO[P](O)(O)=O)[C@@H](O)[C@H]4O)cc1; c1cc
    (ccc1CN)C[n+]2cnc3c(c2N)ncn3C4C(C(C(O4)C
    OP(=O)(O)O)O)O; NCc1ccc(C[n+]2cnc3n(cnc3
    c2N)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]
    4O)cc1    		 [(2R,3S,4R,5R)-5-[1-[[4-(aminomethyl)phenyl]methyl]-6-azanyl-purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
    1-benzylamine-adenosine
    12049 9SJ 1 C11 H18 F N O7 InChI=1S/C11H18FNO7/c1-4(
    15)13-8-6(2-5(16)3-14)20-
    10(11(18)19)7(12)9(8)17/h
    5-10,14,16-17H,2-3H2,1H3,
    (H,13,15)(H,18,19)/t5-,6-
    ,7+,8-,9-,10-/m0/s1;
    BLSXDTLZOKHJGS-FOVGZEBNSA-N    		 CC(=O)NC1C(OC(C(C1O)F)C(=O)O)CC(CO)O; O=
    C(C)NC1C(O)C(F)C(OC1CC(CO)O)C(=O)O; CC(=
    O)N[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)
    F)C(=O)O)C[C@@H](CO)O; CC(=O)N[CH]1[CH](
    O)[CH](F)[CH](O[CH]1C[CH](O)CO)C(O)=O; C
    C(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@H](O[C
    @H]1C[C@H](O)CO)C(O)=O    		 5-acetamido-2,6-anhydro-3,5,7-trideoxy-3-fluoro-D-threo-L-galacto-nononic acid;
    5-(acetylamino)-2,6-anhydro-3,5,7-trideoxy-3-fluoro-D-threo-L-galacto-nononic acid
    12050 9SK 1 C30 H28 F5 N3 O11 S InChI=1S/C30H28F5N3O11S/c
    31-13-1-2-17-12(20(13)34)
    3-11(28(45)47-17)9-46-27-
    24(42)19(8-40)49-30(26(27
    )44)50-29-25(43)22(23(41)
    18(7-39)48-29)38-6-16(36-
    37-38)10-4-14(32)21(35)15
    (33)5-10/h1-6,18-19,22-27
    ,29-30,39-44H,7-9H2/t18-,
    19-,22+,23+,24+,25-,26-,2
    7+,29+,30+/m1/s1;
    VZWCREWZIXJWMB-DYBDPJTGSA-N    		 c1cc(c(c2c1OC(=O)C(=C2)CO[C@H]3[C@H]([C@
    H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([
    C@H]([C@H](O4)CO)O)n5cc(nn5)c6cc(c(c(c6)
    F)F)F)O)CO)O)F)F; c1cc(c(c2c1OC(=O)C(=C2
    )COC3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(
    nn5)c6cc(c(c(c6)F)F)F)O)CO)O)F)F; OC[CH]
    1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O
    )n3cc(nn3)c4cc(F)c(F)c(F)c4)[CH](O)[CH](
    OCC5=Cc6c(F)c(F)ccc6OC5=O)[CH]1O; OC[C@H
    ]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@
    H]([C@H]2O)n3cc(nn3)c4cc(F)c(F)c(F)c4)[C
    @H](O)[C@@H](OCC5=Cc6c(F)c(F)ccc6OC5=O)[
    C@H]1O    		 5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one
    12051 9SL
    CHEMBL501134
    ZINC000008552277    		 17 C10 H17 N7 O4 InChI=1S/C10H17N7O4/c11-6
    -15-5-4(3-21-8(13)18)14-7
    (12)17-2-1-9(19,20)10(5,1
    7)16-6/h4-5,19-20H,1-3H2,
    (H2,12,14)(H2,13,18)(H3,1
    1,15,16)/t4-,5-,10-/m0/s1;
    RPQXVSUAYFXFJA-HGRQIUPRSA-N    		 C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3
    )N)COC(=O)N)N; NC(=O)OC[C@@H]1N=C(N)N2CC
    C(O)(O)[C@@]23N=C(N)N[C@@H]13; C1CN2C(=N
    C(C3C2(C1(O)O)N=C(N3)N)COC(=O)N)N; NC(=O
    )OC[CH]1N=C(N)N2CCC(O)(O)[C]23N=C(N)N[CH
    ]13; C132C(CCN1C(=NC(COC(=O)N)C2NC(=N3)N
    )N)(O)O    		 [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate;
    Saxitoxin
    12052 9SM
    CHEMBL4127125    		 1 C11 H17 F2 N O7 InChI=1S/C11H17F2NO7/c1-4
    (16)14-7-6(2-5(17)3-15)21
    -11(13,10(19)20)9(12)8(7)
    18/h5-9,15,17-18H,2-3H2,1
    H3,(H,14,16)(H,19,20)/t5-
    ,6-,7-,8+,9+,11+/m0/s1;
    NDXUMNONGSWWQV-QYKRXNJRSA-N    		 CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](F)
    (O[C@H]1C[C@H](O)CO)C(O)=O; OC(C1(OC(CC(
    CO)O)C(C(C1F)O)NC(=O)C)F)=O; CC(=O)N[C@H
    ]1[C@@H](O[C@]([C@@H]([C@@H]1O)F)(C(=O)O
    )F)C[C@@H](CO)O; CC(=O)N[CH]1[CH](O)[CH]
    (F)[C](F)(O[CH]1C[CH](O)CO)C(O)=O; CC(=O
    )NC1C(OC(C(C1O)F)(C(=O)O)F)CC(CO)O    		 (2R,3R,4R,5R,6S)-5-acetamido-6-[(2S)-2,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid;
    (2~{R},3~{R},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{S})-2,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-c arboxylic acid
    12053 9SN 4 C17 H18 F N6 O8 P InChI=1S/C17H18FN6O8P/c18
    -7-2-1-3-8(19)10(7)17(27)
    32-33(28,29)30-4-9-12(25)
    13(26)16(31-9)24-6-23-11-
    14(20)21-5-22-15(11)24/h1
    -3,5-6,9,12-13,16,25-26H,
    4,19H2,(H,28,29)(H2,20,21
    ,22)/t9-,12-,13-,16-/m1/s
    1;
    IWRUVECWXLGDCT-RVXWVPLUSA-N    		 c1cc(c(c(c1)F)C(=O)OP(=O)(O)OCC2C(C(C(O2
    )n3cnc4c3ncnc4N)O)O)N; Nc1cccc(F)c1C(=O)
    O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]
    2O)n3cnc4c(N)ncnc34; c1cc(c(c(c1)F)C(=O)
    OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)
    n3cnc4c3ncnc4N)O)O)N; Nc1cccc(F)c1C(=O)O
    [P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3c
    nc4c(N)ncnc34    		 6-fluoroanthraniloyl-AMP
    12054 9SO 1 C15 H24 N5 O17 P3 InChI=1S/C15H24N5O17P3/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-10(23)8(21)5(34-
    14)1-32-39(28,29)37-40(30
    ,31)33-2-6-9(22)11(15(24)
    35-6)36-38(25,26)27/h3-6,
    8-11,14-15,21-24H,1-2H2,(
    H,28,29)(H,30,31)(H2,16,1
    7,18)(H2,25,26,27)/t5-,6-
    ,8-,9-,10-,11-,14-,15-/m1
    /s1;
    MWRFFSMPOUTGDW-KEOHHSTQSA-N    		 OP(=O)(O)OC1C(O)C(COP(=O)(O)OP(=O)(O)OCC
    2OC(n3cnc4c(N)ncnc43)C(O)C2O)OC1O; c1nc(
    c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)
    (O)OCC4C(C(C(O4)O)OP(=O)(O)O)O)O)O)N; c1
    nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([
    C@H]([C@@H](O4)O)OP(=O)(O)O)O)O)O)N; Nc1
    ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O
    [P](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O[P](O
    )(O)=O)[C@@H]4O)[C@@H](O)[C@H]3O; Nc1ncn
    c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)
    (=O)OC[CH]4O[CH](O)[CH](O[P](O)(O)=O)[CH
    ]4O)[CH](O)[CH]3O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-3,5-dihydroxy-4-(phosphonooxy)oxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
    12055 9SP
    CHEMBL4125754    		 1 C11 H17 F2 N O7 InChI=1S/C11H17F2NO7/c1-4
    (16)14-6-7(18)9(12)11(13,
    10(19)20)21-8(6)5(17)2-3-
    15/h5-9,15,17-18H,2-3H2,1
    H3,(H,14,16)(H,19,20)/t5-
    ,6-,7-,8+,9-,11-/m1/s1;
    SVILRGMXTMNWJP-XYLHZXCYSA-N    		 CC(=O)N[CH]1[CH](O)[CH](F)[C](F)(O[CH]1[
    CH](O)CCO)C(O)=O; CC(=O)N[C@@H]1[C@H]([C
    @H]([C@@](O[C@H]1[C@@H](CCO)O)(C(=O)O)F)
    F)O; OC(C1(OC(C(O)CCO)C(C(C1F)O)NC(=O)C)
    F)=O; CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C
    @@](F)(O[C@H]1[C@H](O)CCO)C(O)=O; CC(=O)
    NC1C(C(C(OC1C(CCO)O)(C(=O)O)F)F)O    		 (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R)-1,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid;
    (2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-6-[(1~{R})-1,3-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-c arboxylic acid
    12056 9SQ 2 C7 H5 Fe2 N3 O3 Se2 InChI=1S/C2H7NSe2.2CN.3CO
    .2Fe/c4-1-3-2-5;5*1-2;;/h
    3-5H,1-2H2;;;;;;;/q;;;;2*
    +1;;;
    PHBGCQLNCRESHS-UHFFFAOYSA-N    		 C1NC[Se]2[Fe]3([Se]1[Fe]2(C3=O)(C#N)C#[O
    +])(C#N)C#[O+]; O=C1[Fe]([Se]CNC[Se][Fe]
    1(C#N)C#[O+])(C#N)C#[O+]    		 dicarbonyl[bis(cyanide-kappaC)]-mu-(iminodimethaneselenato- 1kappaS:2kappaS)-mu-(oxomethylidene)diiron(2+)
    12057 9SR
    CHEMBL507974
    ZINC000013780673    		 4 C11 H17 N3 O8 InChI=1S/C11H17N3O8/c12-8
    -13-6(17)2-4-9(19,1-15)5-
    3(16)10(2,14-8)7(18)11(20
    ,21-4)22-5/h2-7,15-20H,1H
    2,(H3,12,13,14)/t2-,3-,4-
    ,5+,6-,7+,9+,10-,11+/m1/s
    1;
    CFMYXEVWODSLAX-QOZOJKKESA-N    		 N1C32C(C(N=C1N)O)C4C(CO)(C(C2O)OC(C3O)(O
    4)O)O; NC1=N[CH](O)[CH]2[CH]3O[C]4(O)O[C
    H]([CH](O)[C]2(N1)[CH]4O)[C]3(O)CO; C(C1
    (C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)
    O; NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C
    @@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O
    )CO; C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C
    @@]34[C@@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O
    )N)O)O)O    		 (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (non-preferred name);
    Tetrodotoxin
    12058 9SS
    CHEMBL5094835    		 1 C18 H19 N7 O InChI=1S/C18H19N7O/c19-6-
    13-2-1-5-25(11-13)16(26)1
    4-7-22-17(23-8-14)24-18(3
    -4-18)15-9-20-12-21-10-15
    /h7-10,12-13H,1-5,11H2,(H
    ,22,23,24)/t13-/m0/s1;
    CDTXEVWHMGPGKZ-ZDUSSCGKSA-N    		 O=C(N1CCC[CH](C1)C#N)c2cnc(NC3(CC3)c4cnc
    nc4)nc2; c1c(cnc(n1)NC2(CC2)c3cncnc3)C(=
    O)N4CCC[C@H](C4)C#N; O=C(N1CCC[C@H](C1)C
    #N)c2cnc(NC3(CC3)c4cncnc4)nc2; O=C(c1cnc
    (NC2(CC2)c2cncnc2)nc1)N1CCCC(C#N)C1; c1c
    (cnc(n1)NC2(CC2)c3cncnc3)C(=O)N4CCCC(C4)
    C#N    		 (3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile
    12059 9ST
    CHEMBL4069412    		 4 C17 H21 Br N4 O InChI=1S/C17H21BrN4O/c1-2
    1-10-13(12-6-4-3-5-7-12)8
    -14(11-21)20-15-9-19-22(2
    )17(23)16(15)18/h3-7,9,13
    -14,20H,8,10-11H2,1-2H3/t
    13-,14+/m0/s1;
    VZAFGXCWAWRULT-UONOGXRCSA-N    		 CN1CC(CC(C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccc
    cc3; CN1C[CH](C[CH](C1)c2ccccc2)NC3=C(Br
    )C(=O)N(C)N=C3; CN1C[C@H](C[C@H](C1)NC2=
    C(C(=O)N(N=C2)C)Br)c3ccccc3; CN1C[C@@H](
    C[C@@H](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=
    C3    		 4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one
    12060 9SU
    CHEMBL4441713    		 1 C20 H23 Cl N4 O InChI=1S/C20H23ClN4O/c21-
    14-5-3-7-16-17(14)20(12-2
    2-16)8-10-25(11-9-20)19-2
    3-15-6-2-1-4-13(15)18(26)
    24-19/h3,5,7,22H,1-2,4,6,
    8-12H2,(H,23,24,26);
    VYNMMNYWFMDPRI-UHFFFAOYSA-N    		 c1cc2c(c(c1)Cl)C3(CCN(CC3)C4=NC5=C(CCCC5
    )C(=O)N4)CN2; C15(CNc2c1c(ccc2)Cl)CCN(C=
    4NC(C=3CCCCC=3N=4)=O)CC5; Clc1cccc2NCC3(
    CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)c12    		 2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
    12061 9SV 2 C21 H20 N2 O2 S InChI=1S/C21H20N2O2S/c1-2
    2-11-13-23(14-12-22)18-19
    (24)16-9-5-6-10-17(16)20(
    25)21(18)26-15-7-3-2-4-8-
    15/h2-10H,11-14H2,1H3;
    MJTBKNZEOWNOFN-UHFFFAOYSA-N    		 CN1CCN(CC1)C2=C(Sc3ccccc3)C(=O)c4ccccc4C
    2=O; C1N(CCN(C1)C2=C(C(c3ccccc3C2=O)=O)S
    c4ccccc4)C; CN1CCN(CC1)C2=C(C(=O)c3ccccc
    3C2=O)Sc4ccccc4    		 2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione;
    BOUND FORM
    12062 9SW 5 C21 H41 O6 P InChI=1S/C21H41O6P/c1-5-6
    -7-8-9-10-11-12-13-14-15-
    19(16-17-28(24,25)27-4)20
    (18(2)22)21(23)26-3/h19-2
    0H,5-17H2,1-4H3,(H,24,25)
    /t19-,20+/m1/s1;
    VBHWHUMRWJDMHN-UXHICEINSA-N    		 CCCCCCCCCCCCC(CCP(=O)(O)OC)C(C(=O)C)C(=O
    )OC; CCCCCCCCCCCC[C@H](CCP(=O)(O)OC)[C@H
    ](C(=O)C)C(=O)OC; CCCCCCCCCCCC[CH](CC[P]
    (O)(=O)OC)[CH](C(C)=O)C(=O)OC; CCCCCCCCC
    CCC[C@H](CC[P](O)(=O)OC)[C@H](C(C)=O)C(=
    O)OC    		 methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid
    12063 9SY 0 C17 H21 N5 O7 P InChI=1S/C17H20N5O7P/c18-
    15-12-16(20-8-21(15)6-10-
    4-2-1-3-5-10)22(9-19-12)1
    7-14(24)13(23)11(29-17)7-
    28-30(25,26)27/h1-5,8-9,1
    1,13-14,17-18,23-24H,6-7H
    2,(H2,25,26,27)/p+1/t11-,
    13-,14-,17-/m1/s1;
    KJQXIIOGOTYLOM-LSCFUAHRSA-O    		 c1ccc(cc1)C[n+]2cnc3c(c2N)ncn3C4C(C(C(O4
    )COP(=O)(O)O)O)O; Nc1c2ncn([CH]3O[CH](CO
    [P](O)(O)=O)[CH](O)[CH]3O)c2nc[n+]1Cc4cc
    ccc4; c1ccc(cc1)C[n+]2cnc3c(c2N)ncn3[C@H
    ]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O
    ; Nc1c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[
    C@@H](O)[C@H]3O)c2nc[n+]1Cc4ccccc4    		 [(2R,3S,4R,5R)-5-[6-azanyl-1-(phenylmethyl)purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;
    1-benzyl-adenosine derivative
    12064 9SZ 9 C42 H32 O8 P2 InChI=1S/C42H32O8P2/c43-5
    1(44,45)49-41-37-33-15-34
    (30-12-26-22-9-21(25(26)1
    1-29(30)33)17-5-1-2-6-18(
    17)22)38(37)42(50-52(46,4
    7)48)40-36-16-35(39(40)41
    )31-13-27-23-10-24(28(27)
    14-32(31)36)20-8-4-3-7-19
    (20)23/h1-8,11-14,21-24,3
    3-36H,9-10,15-16H2,(H2,43
    ,44,45)(H2,46,47,48)/t21-
    ,22+,23+,24-,33-,34+,35+,
    36-;
    BZESKQAEKFQSPD-FCODNRGNSA-N    		 c1ccc2c(c1)C3CC2c4c3cc5c(c4)C6CC5c7c6c(c
    8c(c7OP(=O)(O)O)C9CC8c1c9cc2c(c1)C1CC2c2
    c1cccc2)OP(=O)(O)O; O[P](O)(=O)Oc1c2[CH]
    3C[CH](c4cc5[CH]6C[CH](c7ccccc67)c5cc34)
    c2c(O[P](O)(O)=O)c8[CH]9C[CH](c%10cc%11[
    CH]%12C[CH](c%13ccccc%12%13)c%11cc9%10)c
    18; O[P](O)(=O)Oc1c2[C@@H]3C[C@@H](c4cc5
    [C@H]6C[C@H](c7ccccc67)c5cc34)c2c(O[P](O
    )(O)=O)c8[C@@H]9C[C@@H](c%10cc%11[C@H]%1
    2C[C@H](c%13ccccc%12%13)c%11cc9%10)c18;
    c1ccc2c(c1)[C@H]3C[C@@H]2c4c3cc5c(c4)[C@
    @H]6C[C@H]5c7c6c(c8c(c7OP(=O)(O)O)[C@H]9
    C[C@@H]8c1c9cc2c(c1)[C@@H]1C[C@H]2c2c1cc
    cc2)OP(=O)(O)O    		 (1R,5S,9S,16R,20R,24S,28S,35R)-3,22-Bis(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaene
    12065 9T0 4 C25 H25 Cl2 F3 N3 O11 P InChI=1S/C25H25Cl2F3N3O11
    P/c26-22(27)23(37)32-18(1
    2-43-20(36)3-1-2-19(34)35
    )21(15-6-10-17(11-7-15)33
    (39)40)44-45(41,42)13-14-
    4-8-16(9-5-14)31-24(38)25
    (28,29)30/h4-11,18,21-22H
    ,1-3,12-13H2,(H,31,38)(H,
    32,37)(H,34,35)(H,41,42)/
    t18-,21-/m1/s1;
    DNCOXYFMDXAPCJ-WIYYLYMNSA-N    		 OC(=O)CCCC(=O)OC[CH](NC(=O)C(Cl)Cl)[CH](
    O[P](O)(=O)Cc1ccc(NC(=O)C(F)(F)F)cc1)c2c
    cc(cc2)[N+]([O-])=O; OC(=O)CCCC(=O)OC[C@
    @H](NC(=O)C(Cl)Cl)[C@H](O[P](O)(=O)Cc1cc
    c(NC(=O)C(F)(F)F)cc1)c2ccc(cc2)[N+]([O-]
    )=O; OC(=O)CCCC(OCC(NC(C(Cl)Cl)=O)C(c1cc
    c([N+]([O-])=O)cc1)OP(Cc2ccc(cc2)NC(C(F)
    (F)F)=O)(O)=O)=O; c1cc(ccc1CP(=O)(O)OC(c
    2ccc(cc2)[N+](=O)[O-])C(COC(=O)CCCC(=O)O
    )NC(=O)C(Cl)Cl)NC(=O)C(F)(F)F; c1cc(ccc1
    CP(=O)(O)O[C@H](c2ccc(cc2)[N+](=O)[O-])[
    C@@H](COC(=O)CCCC(=O)O)NC(=O)C(Cl)Cl)NC(
    =O)C(F)(F)F    		 5-[(2R,3R)-2-[2,2-bis(chloranyl)ethanoylamino]-3-(4-nitrophenyl)-3-[oxidanyl-[[4-[2,2,2-tris(fluoranyl)ethanoylamino]phenyl]methyl]phosphoryl]oxy-propoxy]-5-oxidanylidene-pentanoic acid
    12066 9T1 1 C11 H16 F N O7 InChI=1S/C11H16FNO7/c1-3(
    14)7(16)10-6(13-4(2)15)8(
    17)5(12)9(20-10)11(18)19/
    h3,5-7,9-10,14,16H,1-2H3,
    (H,13,15)(H,18,19)/t3-,5-
    ,6-,7-,9+,10-/m1/s1;
    CNGWPEUTMWFBNW-QITVGDPKSA-N    		 CC(C(C1C(C(=O)C(C(O1)C(=O)O)F)NC(=O)C)O)
    O; O=C(C)NC1C(=O)C(F)C(OC1C(C(C)O)O)C(=O
    )O; C[CH](O)[CH](O)[CH]1O[CH]([CH](F)C(=
    O)[CH]1NC(C)=O)C(O)=O; C[C@H]([C@H]([C@H
    ]1[C@@H](C(=O)[C@H]([C@H](O1)C(=O)O)F)NC
    (=O)C)O)O; C[C@@H](O)[C@@H](O)[C@@H]1O[C
    @@H]([C@H](F)C(=O)[C@H]1NC(C)=O)C(O)=O    		 5-acetamido-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid;
    5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid
    12067 9T2
    CHEMBL5201246    		 2 C16 H12 F N3 O4 S2 InChI=1S/C16H12FN3O4S2/c1
    -2-24-16(23)20-12(21)8-7-
    11(17)26-14(8)19-13(22)15
    -18-9-5-3-4-6-10(9)25-15/
    h3-7H,2H2,1H3,(H,19,22)(H
    ,20,21,23);
    QMDPRTOSNLYXIQ-UHFFFAOYSA-N    		 CCOC(=O)NC(=O)c1cc(sc1NC(=O)c2nc3ccccc3s
    2)F; CCOC(=O)NC(=O)c1cc(F)sc1NC(=O)c2sc3
    ccccc3n2    		 ethyl ~{N}-[2-(1,3-benzothiazol-2-ylcarbonylamino)-5-fluoranyl-thiophen-3-yl]carbonylcarbamate
    12068 9T4 1 C21 H18 Cl2 N2 O3 InChI=1S/C21H18Cl2N2O3/c1
    -11-18(21(27)25-15-10-12(
    22)7-8-13(15)23)20(17-6-3
    -9-28-17)19-14(24-11)4-2-
    5-16(19)26/h3,6-10,20,24H
    ,2,4-5H2,1H3,(H,25,27)/t2
    0-/m0/s1;
    GGTYQECCGLBHGS-FQEVSTJZSA-N    		 CC1=C([C@@H](C2=C(N1)CCCC2=O)c3ccco3)C(=
    O)Nc4cc(ccc4Cl)Cl; CC1=C([CH](c2occc2)C3
    =C(CCCC3=O)N1)C(=O)Nc4cc(Cl)ccc4Cl; CC1=
    C([C@H](c2occc2)C3=C(CCCC3=O)N1)C(=O)Nc4
    cc(Cl)ccc4Cl; CC1=C(C(C2=C(N1)CCCC2=O)c3
    ccco3)C(=O)Nc4cc(ccc4Cl)Cl    		 (4R)-N-[2,5-bis(chloranyl)phenyl]-4-(furan-2-yl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
    12069 9T6
    ZINC000146784326    		 9 C18 H22 N4 O2 InChI=1S/C18H22N4O2/c19-1
    6(23)13-8-21-17-12(1-2-20
    -17)15(13)22-14-10-3-9-4-
    11(14)7-18(24,5-9)6-10/h1
    -2,8-11,14,24H,3-7H2,(H2,
    19,23)(H2,20,21,22)/t9-,1
    0-,11+,14-,18-;
    DREIJXJRTLTGJC-ZKVNVPQCSA-N    		 c1c[nH]c2c1c(c(cn2)C(=O)N)NC3C4CC5CC3CC(
    C5)(C4)O; NC(=O)c1cnc2[nH]ccc2c1N[CH]3[C
    H]4CC5C[CH]3CC(O)(C5)C4; c1c[nH]c2c1c(c(
    cn2)C(=O)N)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5
    )O; NC(=O)c1cnc2[nH]ccc2c1N[C@@H]3[C@@H]
    4CC5C[C@H]3CC(O)(C5)C4    		 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
    12070 9T7
    CHEMBL4125895    		 1 C11 H17 F2 N O7 InChI=1S/C11H17F2NO7/c1-3
    (15)6(17)8-5(14-4(2)16)7(
    18)9(12)11(13,21-8)10(19)
    20/h3,5-9,15,17-18H,1-2H3
    ,(H,14,16)(H,19,20)/t3-,5
    -,6-,7-,8-,9-,11-/m1/s1;
    PRVRMQAFLBOHCL-GEFXCWNQSA-N    		 C[C@@H](O)[C@@H](O)[C@@H]1O[C@](F)([C@H]
    (F)[C@H](O)[C@H]1NC(C)=O)C(O)=O; C[C@H](
    [C@H]([C@H]1[C@@H]([C@H]([C@H]([C@@](O1)
    (C(=O)O)F)F)O)NC(=O)C)O)O; C[CH](O)[CH](
    O)[CH]1O[C](F)([CH](F)[CH](O)[CH]1NC(C)=
    O)C(O)=O; OC(C1(OC(C(C(C)O)O)C(C(C1F)O)N
    C(=O)C)F)=O; CC(C(C1C(C(C(C(O1)(C(=O)O)F
    )F)O)NC(=O)C)O)O    		 (2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid;
    (2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxa ne-2-carboxylic acid
    12071 9T8 0 C8 H21 N3 O InChI=1S/C8H19N3O/c1-11(2
    )7-3-6-10-8(12)4-5-9/h3-7
    ,9H2,1-2H3,(H,10,12)/p+2;
    CKBSAZMXMFCAGN-UHFFFAOYSA-P    		 C[NH+](C)CCCNC(=O)CC[NH3+] 3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium
    12072 9T9 1 C29 H28 F N5 O4 S InChI=1S/C29H28FN5O4S/c1-
    34-7-9-35(10-8-34)6-4-31-
    18-14-19(30)24-23(15-18)3
    9-28-20(12-17-2-3-21-22(1
    3-17)38-16-37-21)33-26(25
    (28)27(24)36)29-32-5-11-4
    0-29/h2-3,5,11,13-15,31,3
    3H,4,6-10,12,16H2,1H3;
    PRRCSWFEDVEDKN-UHFFFAOYSA-N    		 CN1CCN(CC1)CCNc2cc3c(c(c2)F)C(=O)c4c(c([
    nH]c4c5nccs5)Cc6ccc7c(c6)OCO7)O3; CN1CCN
    (CCNc2cc(F)c3C(=O)c4c([nH]c(Cc5ccc6OCOc6
    c5)c4Oc3c2)c7sccn7)CC1; c1c(c7c(cc1NCCN2
    CCN(CC2)C)Oc3c(c(nc3Cc5cc4OCOc4cc5)c6ncc
    s6)C7=O)F    		 3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
    12073 9TA
    CHEMBL55659
    ZINC000003847491    		 0 C14 H8 O2 InChI=1S/C14H8O2/c15-13-9
    -5-1-2-6-10(9)14(16)12-8-
    4-3-7-11(12)13/h1-8H;
    RZVHIXYEVGDQDX-UHFFFAOYSA-N    		 O=C2c1c(cccc1)C(=O)c3c2cccc3; c1ccc2c(c1
    )C(=O)c3ccccc3C2=O; O=C1c2ccccc2C(=O)c3c
    cccc13    		 1,4-BIS-[2-(2-HYDROXY-ETHYLAMINO)-ETHYLAMINO]-ANTHRAQUINONE
    12074 9TB
    CHEMBL4279502    		 1 C19 H24 F N3 O8 InChI=1S/C19H24FN3O8/c20-
    12-6-4-11(5-7-12)10-21-15
    (24)3-1-2-13(17(27)28)22-
    19(31)23-14(18(29)30)8-9-
    16(25)26/h4-7,13-14H,1-3,
    8-10H2,(H,21,24)(H,25,26)
    (H,27,28)(H,29,30)(H2,22,
    23,31)/t13-,14-/m0/s1;
    ZCBCSGACSCSXNO-KBPBESRZSA-N    		 c1cc(ccc1CNC(=O)CCCC(C(=O)O)NC(=O)NC(CCC
    (=O)O)C(=O)O)F; c1cc(ccc1CNC(=O)CCC[C@@H
    ](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)F
    ; OC(=O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)NC
    c1ccc(F)cc1)C(O)=O)C(O)=O; OC(=O)CC[CH](
    NC(=O)N[CH](CCCC(=O)NCc1ccc(F)cc1)C(O)=O
    )C(O)=O    		 (2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)methylamino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid;
    CFBzOG
    12075 9TC
    CHEMBL4802040    		 1 C18 H22 N6 O2 InChI=1S/C18H22N6O2/c25-1
    6(24-6-1-18(13-24)2-7-26-
    8-3-18)14-9-21-17(22-10-1
    4)23-12-15-11-19-4-5-20-1
    5/h4-5,9-11H,1-3,6-8,12-1
    3H2,(H,21,22,23);
    VGRLXWFIXGZRMS-UHFFFAOYSA-N    		 O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc
    1; c1cnc(cn1)CNc2ncc(cn2)C(=O)N3CCC4(C3)
    CCOCC4; O=C(N1CCC2(CCOCC2)C1)c3cnc(NCc4c
    nccn4)nc3    		 (8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone
    12076 9TD 4 C19 H20 N3 O8 P InChI=1S/C19H20N3O8P/c1-1
    0-17(23)14(11(7-20-10)9-3
    0-31(27,28)29)8-21-16(19(
    25)26)6-13-12-4-2-3-5-15(
    12)22-18(13)24/h2-5,7-8,1
    3,21,23H,6,9H2,1H3,(H,22,
    24)(H,25,26)(H2,27,28,29)
    /t13-/m1/s1;
    QWYZKAZTPCEUQJ-CYBMUJFWSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@H
    ]2C(=O)Nc3ccccc23)C(O)=O)c1O; Cc1c(c(c(c
    n1)COP(=O)(O)O)C=[NH+][C-](CC2c3ccccc3NC
    2=O)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)/
    C=[NH+]/[C-](C[C@@H]2c3ccccc3NC2=O)C(=O)
    O)O; Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C-](
    C[CH]2C(=O)Nc3ccccc23)C(O)=O)c1O; C(c1cn
    c(c(c1\C=[NH+]\[C-](C(O)=O)CC2c3c(NC2=O)
    cccc3)O)C)OP(O)(=O)O    		 1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide
    12077 9TE
    CHEMBL4091984    		 5 C17 H18 N2 O4 S InChI=1S/C17H18N2O4S/c1-2
    2-13-3-2-4-14(9-13)23-15-
    7-8-16-17(10-15)24(20,21)
    18-11-19(16)12-5-6-12/h2-
    4,7-10,12,18H,5-6,11H2,1H
    3;
    CTMHATKTIDUKBM-UHFFFAOYSA-N    		 COc1cccc(c1)Oc2ccc3c(c2)S(=O)(=O)NCN3C4C
    C4; COc1cccc(Oc2ccc3N(CN[S](=O)(=O)c3c2)
    C4CC4)c1    		 4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
    12078 9TF
    CHEMBL294264
    ZINC000003861633    		 3 C14 H8 O5 InChI=1S/C14H8O5/c15-8-5-
    9(16)14(19)11-10(8)12(17)
    6-3-1-2-4-7(6)13(11)18/h1
    -5,15-16,19H;
    BBNQQADTFFCFGB-UHFFFAOYSA-N    		 Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O; c1ccc
    2c(c1)C(=O)c3c(cc(c(c3C2=O)O)O)O; c2cc1C
    (c3c(c(cc(c3C(c1cc2)=O)O)O)O)=O    		 Purpurin
    12079 9TG
    CHEMBL1277225
    ZINC000195383317    		 4 C15 H16 B N O5 S InChI=1S/C15H16BNO5S/c18-
    14(9-12-5-2-6-23-12)17-13
    (16(21)22)8-10-3-1-4-11(7
    -10)15(19)20/h1-7,13,21-2
    2H,8-9H2,(H,17,18)(H,19,2
    0)/t13-/m0/s1;
    SHAOGLYXUUWVRD-ZDUSSCGKSA-N    		 B(C(Cc1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)
    O; c2c(C(=O)O)cc(CC(B(O)O)NC(=O)Cc1cccs1
    )cc2; OB(O)[CH](Cc1cccc(c1)C(O)=O)NC(=O)
    Cc2sccc2; B([C@H](Cc1cccc(c1)C(=O)O)NC(=
    O)Cc2cccs2)(O)O; OB(O)[C@H](Cc1cccc(c1)C
    (O)=O)NC(=O)Cc2sccc2    		 3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid;
    boronic acid transition state inhibitor EC04
    12080 9TH 2 C28 H31 Cl Ir N3 O4 S2 InChI=1S/C18H16N3O4S2.C10
    H15.ClH.Ir/c19-26(22,23)1
    7-8-6-14(7-9-17)15-10-11-
    20-16(12-15)13-21-27(24,2
    5)18-4-2-1-3-5-18;1-6-7(2
    )9(4)10(5)8(6)3;;/h1-12H,
    13H2,(H2,19,22,23);1-5H3;
    1H;/q2*-1;;+3/p-1;
    XWFVBMXQNDOMCI-UHFFFAOYSA-M    		 O=S(=O)(N)c1ccc(cc1)c2cc3n(cc2)[Ir+3]987
    6([Cl-])([N-](C3)S(=O)(=O)c4ccccc4)c5(c9
    (c8(c7(C)[C-]56C)C)C)C; C[C-]12C3(=C4([I
    r+3]1356(C2(=C54C)C)([N-](CC7=[N]6C=CC(=
    C7)c8ccc(cc8)S(=O)(=O)N)S(=O)(=O)c9ccccc
    9)[Cl-])C)C; [Cl-].[Ir+3].C[C-]1C(=C(C)C
    (=C1C)C)C.N[S](=O)(=O)c2ccc(cc2)c3ccnc(C
    [N-][S](=O)(=O)c4ccccc4)c3    		 pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride
    12081 9TI
    ZINC000000123793    		 2 C11 H10 N4 InChI=1S/C11H10N4/c1-8-11
    (9-5-6-12-14-9)15-7-3-2-4
    -10(15)13-8/h2-7H,1H3,(H,
    12,14);
    HPJHIZQUPBRFBY-UHFFFAOYSA-N    		 Cc1nc2ccccn2c1c3[nH]ncc3; Cc1c(n2ccccc2n
    1)c3ccn[nH]3    		 2-methyl-3-(1~{H}-pyrazol-5-yl)imidazo[1,2-a]pyridine
    12082 9TJ
    CHEMBL3586556
    ZINC000205341683    		 4 C17 H17 B N4 O5 S InChI=1S/C17H17BN4O5S/c23
    -16(8-13-5-2-6-28-13)19-1
    5(18(26)27)10-22-9-14(20-
    21-22)11-3-1-4-12(7-11)17
    (24)25/h1-7,9,15,26-27H,8
    ,10H2,(H,19,23)(H,24,25)/
    t15-/m0/s1;
    WHXOLIBPKXZPTN-HNNXBMFYSA-N    		 B(C(Cn1cc(nn1)c2cccc(c2)C(=O)O)NC(=O)Cc3
    cccs3)(O)O; C(B(O)O)(Cn2cc(c1cccc(c1)C(O
    )=O)nn2)NC(=O)Cc3sccc3; OB(O)[CH](Cn1cc(
    nn1)c2cccc(c2)C(O)=O)NC(=O)Cc3sccc3; OB(
    O)[C@H](Cn1cc(nn1)c2cccc(c2)C(O)=O)NC(=O
    )Cc3sccc3; B([C@H](Cn1cc(nn1)c2cccc(c2)C
    (=O)O)NC(=O)Cc3cccs3)(O)O    		 3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid;
    boronic acid transition state inhibitor S03043
    12083 9TK
    CHEMBL5177183
    ZINC000019735770    		 0 C5 H6 N2 O2 InChI=1S/C5H6N2O2/c1-7-3-
    2-6-4(7)5(8)9/h2-3H,1H3,(
    H,8,9);
    WLDPWZQYAVZTTP-UHFFFAOYSA-N    		 Cn1ccnc1C(=O)O; Cn1ccnc1C(O)=O 1-methylimidazole-2-carboxylic acid
    12084 9TL 0 C41 H78 N O8 P InChI=1S/C41H78NO8P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-31-33-40(43)47
    -37-39(38-49-51(45,46)48-
    36-35-42)50-41(44)34-32-3
    0-28-26-24-22-20-18-16-14
    -12-10-8-6-4-2/h17-20,39H
    ,3-16,21-38,42H2,1-2H3,(H
    ,45,46)/b19-17-,20-18-/t3
    9-/m1/s1;
    MWRBNPKJOOWZPW-NYVOMTAGSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P]([O-]
    )(=O)OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCCCC;
    CCCCCCCC[C@H]=[C@H]CCCCCCCC(=O)OC(COC(=
    O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[
    NH3+]; CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O
    )([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCCCCC
    C; CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(
    =O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\CCC
    CCCCC; CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](
    CO[P]([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C
    =C/CCCCCCCC    		 2-azaniumylethyl (2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl phosphate
    12085 9TM 1 C11 H17 F N O7 InChI=1S/C11H16FNO7/c1-3(
    14)7(16)10-6(13-4(2)15)8(
    17)5(12)9(20-10)11(18)19/
    h3,5-8,10,14,16-17H,1-2H3
    ,(H-,13,15,18,19)/p+1/t3-
    ,5-,6-,7-,8+,10-/m1/s1;
    DTEWGJXDNGDFKL-IHBVAVKPSA-O    		 C[C@@H](O)[C@@H](O)[C@@H]1[O+]=C([C@H](F
    )[C@H](O)[C@H]1NC(C)=O)C(O)=O; CC(C(C1C(
    C(C(C(=[O+]1)C(=O)O)F)O)NC(=O)C)O)O; C[C
    H](O)[CH](O)[CH]1[O+]=C([CH](F)[CH](O)[C
    H]1NC(C)=O)C(O)=O; C[C@H]([C@H]([C@H]1[C
    @@H]([C@H]([C@H](C(=[O+]1)C(=O)O)F)O)NC(
    =O)C)O)O; O=C(O)C=1C(F)C(C(C([O+]=1)C(O)
    C(C)O)NC(=O)C)O    		 (2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
    12086 9TN
    ZINC000066166286    		 1 C30 H44 O11 InChI=1S/C30H44O11/c1-8-1
    0-11-12-13-14-20(33)38-24
    -22-21(17(4)23(24)39-26(3
    4)16(3)9-2)25-30(37,29(7,
    36)27(35)40-25)19(32)15-2
    8(22,6)41-18(5)31/h9,19,2
    2-25,32,36-37H,8,10-15H2,
    1-7H3/b16-9+/t19-,22+,23-
    ,24-,25-,28-,29+,30+/m0/s
    1;
    UBPDDZPGODTCDF-NPAVTDDVSA-N    		 CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)
    C3C(C(CC2(C)OC(=O)C)O)(C(C(=O)O3)(C)O)O;
    CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC
    (=O)/C(=C/C)/C)C)[C@H]3[C@]([C@H](C[C@]2
    (C)OC(=O)C)O)([C@](C(=O)O3)(C)O)O; CCCCC
    CCC(=O)O[C@@H]1[C@@H](OC(=O)C(/C)=C/C)C(
    =C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@
    H](O)C[C@](C)(OC(C)=O)[C@@H]12)C; CCCCCC
    CC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]
    3OC(=O)[C](C)(O)[C]3(O)[CH](O)C[C](C)(OC
    (C)=O)[CH]12)C    		 DEBUTANOYL THAPSIGARGIN
    12087 9TO
    CHEMBL4798765    		 2 C19 H16 N6 O InChI=1S/C19H16N6O/c1-26-
    15-6-4-14(5-7-15)23-19-21
    -10-8-17(24-19)16-12-22-2
    5-18(16)13-3-2-9-20-11-13
    /h2-12H,1H3,(H,22,25)(H,2
    1,23,24);
    ANTWQGSNXAZMBT-UHFFFAOYSA-N    		 COc1ccc(cc1)Nc2nccc(n2)c3c[nH]nc3c4cccnc
    4; c1ncccc1c4c(c3ccnc(Nc2ccc(OC)cc2)n3)c
    nn4; COc1ccc(Nc2nccc(n2)c3c[nH]nc3c4cccn
    c4)cc1    		 N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
    12088 9TP
    CHEMBL452231
    DB00444
    ZINC000004099009    		 3 C32 H32 O13 S InChI=1S/C32H32O13S/c1-37
    -19-6-13(7-20(38-2)25(19)
    33)23-14-8-17-18(42-12-41
    -17)9-15(14)28(16-10-39-3
    0(36)24(16)23)44-32-27(35
    )26(34)29-21(43-32)11-40-
    31(45-29)22-4-3-5-46-22/h
    3-9,16,21,23-24,26-29,31-
    35H,10-12H2,1-2H3/t16-,21
    +,23+,24-,26+,27+,28+,29+
    ,31+,32-/m0/s1;
    NRUKOCRGYNPUPR-QBPJDGROSA-N    		 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3
    =O)[C@H](O[C@@H]4O[C@@H]5CO[C@H](O[C@H]5
    [C@H](O)[C@H]4O)c6sccc6)c7cc8OCOc8cc27;
    COc1cc(cc(c1O)OC)C2c3cc4c(cc3C(C5C2C(=O)
    OC5)OC6C(C(C7C(O6)COC(O7)c8cccs8)O)O)OCO
    4; COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=
    O)[CH](O[CH]4O[CH]5CO[CH](O[CH]5[CH](O)[
    CH]4O)c6sccc6)c7cc8OCOc8cc27; COc1cc(cc(
    c1O)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@
    @H]2C(=O)OC5)O[C@H]6[C@@H]([C@H]([C@H]7[
    C@H](O6)CO[C@H](O7)c8cccs8)O)O)OCO4; O=C
    1OCC8C1C(c2cc(OC)c(O)c(OC)c2)c4cc3OCOc3c
    c4C8OC6OC5COC(OC5C(O)C6O)c7sccc7    		 (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-(thiophen-2-ylmethylidene)-beta-D-glucopyranoside;
    Teniposide
    12089 9TQ 4 C29 H30 N2 O11 S InChI=1S/C29H30N2O11S/c32
    -12-22-24(35)25(36)26(37)
    28(42-22)40-8-7-30-29(43)
    31-13-1-4-16(19(9-13)27(3
    8)39)23-17-5-2-14(33)10-2
    0(17)41-21-11-15(34)3-6-1
    8(21)23/h1-6,9-10,22-26,2
    8,32-33,35-37H,7-8,11-12H
    2,(H,38,39)(H2,30,31,43)/
    t22-,23?,24+,25+,26-,28+/
    m1/s1;
    VPENXLROBWFVHN-RFDUDFTJSA-N    		 c1cc(c(cc1NC(=S)NCCOC2C(C(C(C(O2)CO)O)O)
    O)C(=O)O)C3c4ccc(cc4OC5=C3C=CC(=O)C5)O;
    OC[CH]1O[CH](OCCNC(=S)Nc2ccc([CH]3C4=C(C
    C(=O)C=C4)Oc5cc(O)ccc35)c(c2)C(O)=O)[CH]
    (O)[CH](O)[CH]1O; c1cc(c(cc1NC(=S)NCCO[C
    @@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)
    O)C(=O)O)C3c4ccc(cc4OC5=C3C=CC(=O)C5)O;
    OC[C@H]1O[C@H](OCCNC(=S)Nc2ccc([C@H]3C4=
    C(CC(=O)C=C4)Oc5cc(O)ccc35)c(c2)C(O)=O)[
    C@H](O)[C@@H](O)[C@H]1O    		 5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid
    12090 9TR 1 C14 H19 N5 O4 InChI=1S/C14H19N5O4/c15-1
    2(13(20)21)6-1-2-7-17-14(
    22)23-9-10-4-3-5-11(8-10)
    18-19-16/h3-5,8,12H,1-2,6
    -7,9,15H2,(H,17,22)(H,20,
    21)/t12-/m0/s1;
    HFCHIMDWTVTIEA-LBPRGKRZSA-N    		 c1cc(cc(c1)N=[N+]=[N-])COC(=O)NCCCCC(C(=
    O)O)N; c1cc(cc(c1)N=[N+]=[N-])COC(=O)NCC
    CC[C@@H](C(=O)O)N; c1(COC(NCCCCC(C(=O)O)
    N)=O)cc(ccc1)N=[N+]=[N-]; N[CH](CCCCNC(=
    O)OCc1cccc(c1)N=[N+]=[N-])C(O)=O; N[C@@H
    ](CCCCNC(=O)OCc1cccc(c1)N=[N+]=[N-])C(O)
    =O    		 N6-{[(3-azidophenyl)methoxy]carbonyl}-L-lysine
    12091 9TS
    CHEMBL115668
    ZINC000001634091    		 0 C5 H8 O2 InChI=1S/C5H8O2/c1-2-3-4-
    5(6)7/h3-4H,2H2,1H3,(H,6,
    7)/b4-3+;
    YIYBQIKDCADOSF-ONEGZZNKSA-N    		 CCC=CC(=O)O; CC/C=C/C(=O)O; C(\C=C\CC)(O
    )=O; CCC=CC(O)=O; CC/C=C/C(O)=O    		 (2E)-pent-2-enoic acid
    12092 9TT
    CHEMBL4216063
    ZINC000002512959    		 2 C9 H10 N2 InChI=1S/C9H10N2/c1-11-5-
    4-7-6-8(10)2-3-9(7)11/h2-
    6H,10H2,1H3;
    PGTSGPCXPIFQEL-UHFFFAOYSA-N    		 Cn1ccc2cc(N)ccc12; Cn1ccc2c1ccc(c2)N 1-methylindol-5-amine
    12093 9TU 1 C16 H19 F3 N4 O4 InChI=1S/C16H19F3N4O4/c17
    -16(18,19)15(22-23-15)11-
    5-3-4-10(8-11)9-27-14(26)
    21-7-2-1-6-12(20)13(24)25
    /h3-5,8,12H,1-2,6-7,9,20H
    2,(H,21,26)(H,24,25)/t12-
    /m0/s1;
    JHAONYPOHPLZAQ-LBPRGKRZSA-N    		 N[C@@H](CCCCNC(=O)OCc1cccc(c1)C2(N=N2)C(
    F)(F)F)C(O)=O; c1cc(cc(c1)C2(N=N2)C(F)(F
    )F)COC(=O)NCCCCC(C(=O)O)N; c1cc(cc(c1)C2
    (N=N2)C(F)(F)F)COC(=O)NCCCC[C@@H](C(=O)O
    )N; c2(cc(C1(N=N1)C(F)(F)F)ccc2)COC(=O)N
    CCCCC(N)C(O)=O; N[CH](CCCCNC(=O)OCc1cccc
    (c1)C2(N=N2)C(F)(F)F)C(O)=O    		 N6-[({3-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}methoxy)carbonyl]-L-lysine
    12094 9TV 1 C20 H21 N5 O InChI=1S/C20H21N5O/c26-20
    (9-8-18-21-10-3-11-22-18)
    23-19-13-17(24-25-19)16-7
    -6-14-4-1-2-5-15(14)12-16
    /h3,6-7,10-13H,1-2,4-5,8-
    9H2,(H2,23,24,25,26);
    YOAVNWPBYNWYQZ-UHFFFAOYSA-N    		 c3(nnc(c1ccc2c(c1)CCCC2)c3)NC(CCc4ncccn4
    )=O; O=C(CCc1ncccn1)Nc2[nH]nc(c2)c3ccc4C
    CCCc4c3; c1cnc(nc1)CCC(=O)Nc2cc(n[nH]2)c
    3ccc4c(c3)CCCC4    		 3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide
    12095 9TW
    CHEMBL4074617
    ZINC000000152711    		 2 C7 H5 Cl F N O InChI=1S/C7H5ClFNO/c8-5-3
    -4(7(10)11)1-2-6(5)9/h1-3
    H,(H2,10,11);
    AEYMQEMBMKCNEG-UHFFFAOYSA-N    		 c1cc(c(cc1C(=O)N)Cl)F; NC(=O)c1ccc(F)c(C
    l)c1    		 3-chloranyl-4-fluoranyl-benzamide
    12096 9TX 1 C16 H20 N2 O4 InChI=1S/C16H20N2O4/c1-2-
    12-6-5-7-13(10-12)11-22-1
    6(21)18-9-4-3-8-14(17)15(
    19)20/h1,5-7,10,14H,3-4,8
    -9,11,17H2,(H,18,21)(H,19
    ,20)/t14-/m0/s1;
    BSKNEGUYHOBMNA-AWEZNQCLSA-N    		 c1(cc(C#C)ccc1)COC(NCCCCC(C(=O)O)N)=O; C
    #Cc1cccc(c1)COC(=O)NCCCCC(C(=O)O)N; N[CH
    ](CCCCNC(=O)OCc1cccc(c1)C#C)C(O)=O; N[C@
    @H](CCCCNC(=O)OCc1cccc(c1)C#C)C(O)=O; C#
    Cc1cccc(c1)COC(=O)NCCCC[C@@H](C(=O)O)N    		 N6-{[(3-ethynylphenyl)methoxy]carbonyl}-L-lysine
    12097 9TY
    CHEMBL1993862
    ZINC000000388470    		 142 C5 H6 O4 InChI=1S/C5H6O4/c6-3(7)5(
    1-2-5)4(8)9/h1-2H2,(H,6,7
    )(H,8,9);
    FDKLLWKMYAMLIF-UHFFFAOYSA-N    		 OC(=O)C1(CC1)C(O)=O; C(=O)(O)C1(C(O)=O)C
    C1; C1CC1(C(=O)O)C(=O)O    		 cyclopropane-1,1-dicarboxylic acid
    12098 9TZ
    CHEMBL5285114
    ZINC000000167088    		 2 C8 H7 F O2 InChI=1S/C8H7FO2/c1-5-2-3
    -6(9)4-7(5)8(10)11/h2-4H,
    1H3,(H,10,11);
    JVBLXLBINTYFPR-UHFFFAOYSA-N    		 Cc1ccc(F)cc1C(O)=O; Cc1ccc(cc1C(=O)O)F 5-fluoranyl-2-methyl-benzoic acid
    12099 9U0 1 C15 H26 N2 O4 InChI=1S/C15H26N2O4/c16-1
    3(14(18)19)10-6-7-11-17-1
    5(20)21-12-8-4-2-1-3-5-9-
    12/h4,8,12-13H,1-3,5-7,9-
    11,16H2,(H,17,20)(H,18,19
    )/t12-,13+/m1/s1;
    RIPRFLAPFPCYBY-OLZOCXBDSA-N    		 C1CCC=CC(CC1)OC(=O)NCCCC[C@@H](C(=O)O)N;
    C=1C(CCCCCC=1)OC(NCCCCC(C(O)=O)N)=O; N[
    CH](CCCCNC(=O)O[CH]1CCCCCC=C1)C(O)=O; N[
    C@@H](CCCCNC(=O)O[C@H]/1CCCCC\C=C/1)C(O)
    =O; C1CCC=CC(CC1)OC(=O)NCCCCC(C(=O)O)N    		 N6-({[(1S,2E)-cyclooct-2-en-1-yl]oxy}carbonyl)-L-lysine
    12100 9U1
    ZINC000003875935    		 2 C2 H6 N4 O InChI=1S/C2H6N4O/c3-1(4)6
    -2(5)7/h(H6,3,4,5,6,7);
    SQSPRWMERUQXNE-UHFFFAOYSA-N    		 C(=NC(=O)N)(N)N; NC(N)=NC(N)=O; N\C(N)=N
    /C(N)=O    		 N-(diaminomethylidene)urea
    12101 9U2
    ZINC000038292515    		 0 C7 H9 N O S InChI=1S/C7H9NOS/c1-5(2)7
    -6(3-9)8-4-10-7/h3-5H,1-2
    H3;
    ZNCIEQFZRKIVOL-UHFFFAOYSA-N    		 CC(C)c1c(ncs1)C=O; CC(C)c1scnc1C=O 5-propan-2-yl-1,3-thiazole-4-carbaldehyde
    12102 9U3
    CHEMBL3181913
    ZINC000019230126    		 6 C6 H16 N2 InChI=1S/C6H16N2/c1-7(2)5
    -6-8(3)4/h5-6H2,1-4H3;
    KWYHDKDOAIKMQN-UHFFFAOYSA-N    		 CN(C)CCN(C)C N,N,N',N'-tetramethylethane-1,2-diamine
    12103 9U4
    CHEMBL4097025    		 3 C27 H33 F2 N7 O2 InChI=1S/C27H33F2N7O2/c1-
    30-27(37)34-9-5-23-22(16-
    34)26(32-36(23)19-6-10-38
    -11-7-19)35-8-3-4-17-12-2
    0(18-14-31-33(2)15-18)21(
    25(28)29)13-24(17)35/h12-
    15,19,25H,3-11,16H2,1-2H3
    ,(H,30,37);
    CQCWHSDMJBAGDC-UHFFFAOYSA-N    		 CNC(=O)N1CCc2n(nc(N3CCCc4cc(c5cnn(C)c5)c
    (cc34)C(F)F)c2C1)C6CCOCC6; CNC(=O)N1CCc2
    c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c
    6)C)C(F)F)C1; C1COCCC1n6c2CCN(C(NC)=O)Cc
    2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6    		 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
    12104 9U5 1 C23 H23 N O2 InChI=1S/C23H23NO2/c1-16(
    2)24-14-13-23(3,4)20-15-1
    8(9-12-21(20)24)6-5-17-7-
    10-19(11-8-17)22(25)26/h7
    -16H,1-4H3,(H,25,26);
    HXWVRWZLWIKKOS-UHFFFAOYSA-N    		 CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3
    )C(O)=O; CC(C)N1C=CC(c2c1ccc(c2)C#Cc3ccc
    (cc3)C(=O)O)(C)C    		 4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid
    12105 9U6 1 C13 H18 N2 O4 Se InChI=1S/C13H18N2O4Se/c14
    -11(12(16)17)9-20-7-6-15-
    13(18)19-8-10-4-2-1-3-5-1
    0/h1-5,11H,6-9,14H2,(H,15
    ,18)(H,16,17)/t11-/m0/s1;
    JNNNCAOHWXXURB-NSHDSACASA-N    		 N[CH](C[Se]CCNC(=O)OCc1ccccc1)C(O)=O; N[
    C@@H](C[Se]CCNC(=O)OCc1ccccc1)C(O)=O; c1
    ccc(cc1)COC(=O)NCC[Se]CC(C(=O)O)N; c1(CO
    C(=O)NCC[Se]CC(C(O)=O)N)ccccc1; c1ccc(cc
    1)COC(=O)NCC[Se]C[C@@H](C(=O)O)N    		 3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine
    12106 9U7
    CHEMBL4077449    		 1 C25 H30 N6 O2 InChI=1S/C25H30N6O2/c1-17
    (32)29-10-7-24-22(15-29)2
    5(27-31(24)21-8-11-33-16-
    21)30-9-3-4-19-12-18(5-6-
    23(19)30)20-13-26-28(2)14
    -20/h5-6,12-14,21H,3-4,7-
    11,15-16H2,1-2H3/t21-/m0/
    s1;
    OTJPVMSGEHNVNV-NRFANRHFSA-N    		 Cn1cc(cn1)c2ccc3N(CCCc3c2)c4nn([C@H]5CCO
    C5)c6CCN(Cc46)C(C)=O; Cn1cc(cn1)c2ccc3N(
    CCCc3c2)c4nn([CH]5CCOC5)c6CCN(Cc46)C(C)=
    O; CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc
    5c4ccc(c5)c6cnn(c6)C)C1; c64c(c(N2CCCc1c
    c(ccc12)c3cnn(c3)C)nn4C5CCOC5)CN(C(C)=O)
    CC6; CC(=O)N1CCc2c(c(nn2C3CCOC3)N4CCCc5c
    4ccc(c5)c6cnn(c6)C)C1    		 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
    12107 9U8 3 C34 H42 N4 O7 S InChI=1S/C34H42N4O7S/c1-2
    -45-33(41)27-17-21-38(22-
    18-27)34(42)37-30(24-26-1
    2-15-29(39)16-13-26)32(40
    )36-28(14-11-25-8-4-3-5-9
    -25)19-23-46(43,44)31-10-
    6-7-20-35-31/h3-10,12-13,
    15-16,20,27-28,30,39H,2,1
    1,14,17-19,21-24H2,1H3,(H
    ,36,40)(H,37,42)/t28-,30-
    /m0/s1;
    ADLUELBPENMFTG-JDXGNMNLSA-N    		 CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc2ccc(O)
    cc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O
    )c4ccccn4; CCOC(=O)C1CCN(CC1)C(=O)NC(Cc2
    ccc(cc2)O)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)
    c4ccccn4; CCOC(=O)C1CCN(CC1)C(=O)N[C@@H]
    (Cc2ccc(cc2)O)C(=O)N[C@@H](CCc3ccccc3)CC
    S(=O)(=O)c4ccccn4; CCOC(=O)C1CCN(CC1)C(=
    O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](CCc3cccc
    c3)CC[S](=O)(=O)c4ccccn4    		 ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate
    12108 9U9
    ZINC000109335633    		 1 C17 H26 N2 O4 InChI=1S/C17H26N2O4/c18-1
    5(16(20)21)9-5-6-10-19-17
    (22)23-11-14-12-7-3-1-2-4
    -8-13(12)14/h12-15H,3-11,
    18H2,(H,19,22)(H,20,21)/t
    12-,13+,14-,15-/m0/s1;
    QLDVOCPEKYLEOT-XGUBFFRZSA-N    		 N[CH](CCCCNC(=O)OCC1[CH]2CCC#CCC[CH]12)C
    (O)=O; N[C@@H](CCCCNC(=O)OCC1[C@H]2CCC#C
    CC[C@@H]12)C(O)=O; C1CC2C(C2COC(=O)NCCCC
    C(C(=O)O)N)CCC#C1; C1C[C@@H]2[C@@H](C2CO
    C(=O)NCCCC[C@@H](C(=O)O)N)CCC#C1; C1(C2C
    CC#CCCC12)COC(NCCCCC(C(O)=O)N)=O    		 N6-({[(1R,8S,9s)-bicyclo[6.1.0]non-4-yn-9-yl]methoxy}carbonyl)-L-lysine
    12109 9UA
    CHEMBL4061600    		 1 C26 H30 F2 N6 O2 InChI=1S/C26H30F2N6O2/c1-
    16(35)32-8-5-23-22(14-32)
    26(30-34(23)19-6-9-36-15-
    19)33-7-3-4-17-10-20(18-1
    2-29-31(2)13-18)21(25(27)
    28)11-24(17)33/h10-13,19,
    25H,3-9,14-15H2,1-2H3/t19
    -/m0/s1;
    FLTYKXCCCAPRLV-IBGZPJMESA-N    		 CC(=O)N1CCc2c(c(nn2C3CCOC3)N4CCCc5c4cc(c
    (c5)c6cnn(c6)C)C(F)F)C1; CC(=O)N1CCc2c(c
    (nn2[C@H]3CCOC3)N4CCCc5c4cc(c(c5)c6cnn(c
    6)C)C(F)F)C1; Cn1cc(cn1)c2cc3CCCN(c3cc2C
    (F)F)c4nn([CH]5CCOC5)c6CCN(Cc46)C(C)=O;
    C1CC(CO1)n6c2CCN(C(C)=O)Cc2c(N4CCCc3cc(c
    (cc34)C(F)F)c5cnn(c5)C)n6; Cn1cc(cn1)c2c
    c3CCCN(c3cc2C(F)F)c4nn([C@H]5CCOC5)c6CCN
    (Cc46)C(C)=O    		 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
    12110 9UB 4 C29 H51 N O11 P2 InChI=1S/C29H51NO11P2/c1-
    20(2)10-7-11-21(3)12-8-13
    -22(4)14-9-15-23(5)16-17-
    39-43(37,38)41-42(35,36)1
    9-26-27(30-24(6)32)29(34)
    28(33)25(18-31)40-26/h10,
    12,14,16,25-29,31,33-34H,
    7-9,11,13,15,17-19H2,1-6H
    3,(H,30,32)(H,35,36)(H,37
    ,38)/b21-12-,22-14-,23-16
    -/t25-,26-,27+,28-,29-/m1
    /s1;
    ZBWKCDFMHFZRQG-MJTKDKBSSA-N    		 CC(C)=CCCC(\C)=C/CCC(\C)=C/CC\C(C)=C/CO[
    P](O)(=O)O[P](O)(=O)C[C@H]1O[C@H](CO)[C@
    @H](O)[C@H](O)[C@H]1NC(C)=O; CC(=CCCC(=C
    CCC(=CCCC(=CCOP(=O)(O)OP(=O)(CC1C(C(C(C(
    O1)CO)O)O)NC(=O)C)O)C)C)C)C; CC(=CCC/C(=
    C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(C[C@@
    H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N
    C(=O)C)O)/C)/C)/C)C; CC(C)=CCCC(C)=CCCC(
    C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)C[CH]
    1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
    12111 9UC
    ZINC000002560755    		 1 C14 H19 N3 O6 InChI=1S/C14H19N3O6/c15-1
    2(13(18)19)3-1-2-8-16-14(
    20)23-9-10-4-6-11(7-5-10)
    17(21)22/h4-7,12H,1-3,8-9
    ,15H2,(H,16,20)(H,18,19)/
    t12-/m0/s1;
    XMTCOKGMBIHVBJ-LBPRGKRZSA-N    		 c1cc(ccc1COC(=O)NCCCCC(C(=O)O)N)[N+](=O)
    [O-]; N[CH](CCCCNC(=O)OCc1ccc(cc1)[N+]([
    O-])=O)C(O)=O; c1cc(ccc1COC(=O)NCCCC[C@@
    H](C(=O)O)N)[N+](=O)[O-]; c1(COC(=O)NCCC
    CC(C(O)=O)N)ccc(cc1)[N+]([O-])=O; N[C@@H
    ](CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O
    )=O    		 N6-{[(4-nitrophenyl)methoxy]carbonyl}-L-lysine
    12112 9UD
    CHEMBL4076748    		 2 C27 H32 F2 N6 O2 InChI=1S/C27H32F2N6O2/c1-
    17(36)33-9-5-24-23(16-33)
    27(31-35(24)20-6-10-37-11
    -7-20)34-8-3-4-18-12-21(1
    9-14-30-32(2)15-19)22(26(
    28)29)13-25(18)34/h12-15,
    20,26H,3-11,16H2,1-2H3;
    LWXLECMNBTVASW-UHFFFAOYSA-N    		 c1(c(cc2c(c1)CCCN2c4nn(C3CCOCC3)c5CCN(Cc
    45)C(=O)C)C(F)F)c6cn(nc6)C; CC(=O)N1CCc2
    c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c
    6)C)C(F)F)C1; Cn1cc(cn1)c2cc3CCCN(c3cc2C
    (F)F)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O    		 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
    12113 9UE
    CHEMBL257166
    ZINC000028108899    		 52 C36 H45 Br N4 O6 InChI=1S/C36H45BrN4O6/c1-
    20-15-21(2)17-23(4)47-32(
    43)19-30(25-11-13-26(42)1
    4-12-25)40-35(45)31(18-28
    -27-9-7-8-10-29(27)39-33(
    28)37)41(6)36(46)24(5)38-
    34(44)22(3)16-20/h7-15,21
    -24,30-31,39,42H,16-19H2,
    1-6H3,(H,38,44)(H,40,45)/
    b20-15+/t21-,22-,23-,24-,
    30+,31+/m0/s1;
    GQWYWHOHRVVHAP-DHKPLNAMSA-N    		 CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(
    CC(=C1)C)C)C)C)Cc2c3ccccc3[nH]c2Br)c4ccc
    (cc4)O)C; C[CH]1C[CH](C)C=C(C)C[CH](C)C(
    =O)N[CH](C)C(=O)N(C)[CH](Cc2c(Br)[nH]c3c
    cccc23)C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4;
    C[C@@H]\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@
    H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)
    C)C)C)Cc2c3ccccc3[nH]c2Br)c4ccc(cc4)O)C;
    C[C@H]1C[C@@H](C)\C=C(/C)C[C@H](C)C(=O)
    N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3c
    cccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4    		 Jasplakinolide
    12114 9UF 1 C13 H20 N4 O4 InChI=1S/C13H20N4O4/c14-1
    0(12(18)19)3-1-2-6-16-13(
    20)21-8-9-4-5-11(15)17-7-
    9/h4-5,7,10H,1-3,6,8,14H2
    ,(H2,15,17)(H,16,20)(H,18
    ,19)/t10-/m0/s1;
    BRYLMTIKKYDVII-JTQLQIEISA-N    		 c1(cnc(cc1)N)COC(NCCCCC(C(O)=O)N)=O; N[C
    H](CCCCNC(=O)OCc1ccc(N)nc1)C(O)=O; N[C@@
    H](CCCCNC(=O)OCc1ccc(N)nc1)C(O)=O; c1cc(
    ncc1COC(=O)NCCCC[C@@H](C(=O)O)N)N; c1cc(
    ncc1COC(=O)NCCCCC(C(=O)O)N)N    		 N6-{[(6-aminopyridin-3-yl)methoxy]carbonyl}-L-lysine
    12115 9UG
    CHEMBL4089325
    ZINC000075403643    		 1 C12 H16 N2 O2 InChI=1S/C12H16N2O2/c1-8-
    4-5-10-11(6-8)16-9(2)7-14
    (10)12(15)13-3/h4-6,9H,7H
    2,1-3H3,(H,13,15)/t9-/m1/
    s1;
    FWSAWLIRIYMUOD-SECBINFHSA-N    		 c1cc(cc2c1N(CC(C)O2)C(NC)=O)C; Cc1ccc2c(
    c1)OC(CN2C(=O)NC)C; Cc1ccc2c(c1)O[C@@H](
    CN2C(=O)NC)C; CNC(=O)N1C[CH](C)Oc2cc(C)c
    cc12; CNC(=O)N1C[C@@H](C)Oc2cc(C)ccc12    		 (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
    12116 9UH 1 C20 H24 N10 O13 P2 InChI=1S/C20H24N10O13P2/c
    21-14-8-15(24-3-23-14)29(
    4-25-8)18-11(32)12-7(41-1
    8)2-39-45(36,37)43-13-10(
    31)6(1-38-44(34,35)42-12)
    40-19(13)30-5-26-9-16(30)
    27-20(22)28-17(9)33/h3-7,
    10-13,18-19,31-32H,1-2H2,
    (H,34,35)(H,36,37)(H2,21,
    23,24)(H3,22,27,28,33)/t6
    -,7-,10-,11-,12-,13+,18-,
    19-/m1/s1;
    XRILCFTWUCUKJR-SOFRMEQTSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5
    C(C(COP(=O)(O4)O)OC5n6cnc7c6N=C(NC7=O)N)
    O)O)O)N; Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC
    3C(OC(COP(=O)(O)OC2C1O)C3O)n1cnc2c1N=C(N
    )NC2=O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@H]4[C@H](O3)COP(=O)(O[C@H]5[C@@H]([C@@
    H](COP(=O)(O4)O)O[C@H]5n6cnc7c6N=C(NC7=O
    )N)O)O)O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[
    CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5
    CO[P](O)(=O)O[CH]3[CH]4O)n6cnc7c(N)ncnc6
    7; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4C
    O[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H
    ]5CO[P](O)(=O)O[C@H]3[C@@H]4O)n6cnc7c(N)
    ncnc67    		 (2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
    12117 9UJ 1 C22 H19 Cl N2 O4 S InChI=1S/C22H19ClN2O4S/c1
    -12-19(13(2)29-24-12)14-7
    -9-15(10-8-14)20(26)25-18
    (22(27)28)11-30-21(25)16-
    5-3-4-6-17(16)23/h3-10,18
    ,21H,11H2,1-2H3,(H,27,28)
    /t18-,21+/m0/s1;
    RZAMDGBOOPJHJQ-GHTZIAJQSA-N    		 Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3C(CSC3c4cc
    ccc4Cl)C(=O)O; Cc1c(c(on1)C)c2ccc(cc2)C(
    =O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(=O)O;
    Cc1onc(C)c1c2ccc(cc2)C(=O)N3[CH](CS[CH]3
    c4ccccc4Cl)C(O)=O; Cc1onc(C)c1c2ccc(cc2)
    C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(O)=O    		 (2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid;
    TUG-1375
    12118 9UK 1 C5 H5 B18 Co N2 O2 S InChI=1S/C3H5B9N2O2S.C2HB
    9.Co/c13-17(15,16)14-1-2-
    3-6-9(3)8(3)7(2)10(4-2)5-
    11(6,9,10)12(7,8,9)10;3-1
    1-4-1-2-5-6(11)8(2)9(2)7(
    1,11)10(8,9)11;/h14H,1H2,
    (H2,13,15,16);3H;/q+2;+3;
    -5/t2-,3?;;/m1../s1;
    PEWSPLOUYVACJS-IPBARVNRSA-N    		 B[B]123B4B5[C]67[B+]48[B]19[B]2([B-]689)
    [C]7%10B3[Co]5%10%11B%12[C]%13(CN[S](N)(
    =O)=O)[B-]%14%15[B+]%16%17[C]%13%18B%19[
    B]%20%21%22B%11[B]%12%14%20[B]%15%16%21[
    B]%17%18%19%22; [B]1B234B5B6[Co]17891%10
    %11(B2C72C866B55B33B65B432)B2B345B9C11(B
    33B446B522B%105B242C%1151B623)CNS(=O)(=O
    )N; [B]1B234B5B6[Co]17891%10%11(B2[C@]72
    C866B55B33B65B432)B2B345B9C11(B33B446B52
    2B%105B242C%1151B623)CNS(=O)(=O)N; B[B]1
    23B4B5[C@@]67[B+]48[B]19[B]2([B-]689)[C@
    ]7%10B3[Co]5%10%11B%12[C@]%13(CN[S](N)(=
    O)=O)[B-]%14%15[B+]%16%17[C@@]%13%18B%19
    [B]%20%21%22B%11[B]%12%14%20[B]%15%16%21
    [B]%17%18%19%22    		 cobaltcarborane
    12119 9UL
    ZINC000101922312    		 11 C13 H14 N2 InChI=1S/C13H14N2/c1-15-8
    -4-7-13(15)11-9-14-12-6-3
    -2-5-10(11)12/h2-3,5-6,9H
    ,4,7-8H2,1H3/b13-11+;
    HNNADWWHLOZSTI-ACCUITESSA-N    		 CN1CCCC1=C2C=Nc3c2cccc3; CN\1CCCC\1=C\2C
    =Nc3ccccc\23; CN\1CCC/C1=C\2/C=Nc3c2cccc
    3; CN1CCCC1=C2C=Nc3ccccc23    		 (3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole
    12120 9UM
    CHEMBL1649730
    ZINC000001610863    		 2 C10 H11 Br N2 O2 InChI=1S/C10H11BrN2O2/c1-
    5-7(3)12-8(4-11)6(2)10(15
    )13(12)9(5)14/h4H2,1-3H3;
    AHEWZZJEDQVLOP-UHFFFAOYSA-N    		 C1(=O)C(C)=C(C)N2C(=C(C(=O)N12)C)CBr; CC
    1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C; CC1=C(C)
    C(=O)N2N1C(=C(C)C2=O)CBr    		 3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
    12121 9UN
    CHEMBL2443044
    ZINC000095921417    		 1 C22 H22 N4 O7 InChI=1S/C22H22N4O7/c1-25
    -8-6-13(7-9-25)23-22(29)1
    7-12-20(33-24-17)21-18(28
    )10-15(27)11-19(21)32-16-
    4-2-14(3-5-16)26(30)31/h2
    -5,10-13,27-28H,6-9H2,1H3
    ,(H,23,29);
    YLQODGGPIHWTHR-UHFFFAOYSA-N    		 CN1CCC(CC1)NC(=O)c2cc(on2)c3c(cc(cc3Oc4c
    cc(cc4)[N+](=O)[O-])O)O; O=C(c3noc(c2c(O
    c1ccc([N+]([O-])=O)cc1)cc(O)cc2O)c3)NC4C
    CN(C)CC4; CN1CCC(CC1)NC(=O)c2cc(on2)c3c(
    O)cc(O)cc3Oc4ccc(cc4)[N+]([O-])=O    		 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
    12122 9UO
    CHEMBL4279047
    DB17097    		 9 C14 H13 Cl F6 N6 InChI=1S/C14H13ClF6N6/c1-
    6(13(16,17)18)22-11-25-10
    (8-4-3-5-9(15)24-8)26-12(
    27-11)23-7(2)14(19,20)21/
    h3-7H,1-2H3,(H2,22,23,25,
    26,27)/t6-,7-/m1/s1;
    QCZAWDGAVJMPTA-RNFRBKRXSA-N    		 C[CH](Nc1nc(N[CH](C)C(F)(F)F)nc(n1)c2ccc
    c(Cl)n2)C(F)(F)F; C[C@H](C(F)(F)F)Nc1nc(
    nc(n1)N[C@H](C)C(F)(F)F)c2cccc(n2)Cl; C[
    C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)c2cc
    cc(Cl)n2)C(F)(F)F; c1(nc(NC(C)C(F)(F)F)n
    c(n1)NC(C)C(F)(F)F)c2nc(Cl)ccc2; CC(C(F)
    (F)F)Nc1nc(nc(n1)NC(C)C(F)(F)F)c2cccc(n2
    )Cl    		 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
    12123 9UP
    CHEMBL555026
    ZINC000042966193    		 1 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c1-18
    -13(17)16-11-4-2-3-8-5-6-
    9(12(14)15)7-10(8)11/h2-7
    H,1H3,(H3,14,15)(H,16,17);
    QRWVPIXNCDJOGY-UHFFFAOYSA-N    		 COC(=O)Nc1cccc2ccc(cc12)C(N)=N; O=C(OC)N
    c2cccc1ccc(cc12)C(=[N@H])N; [H]/N=C(\c1c
    cc2cccc(c2c1)NC(=O)OC)/N; COC(=O)Nc1cccc
    2c1cc(cc2)C(=N)N    		 methyl (7-carbamimidoylnaphthalen-1-yl)carbamate
    12124 9UQ
    CHEMBL2051951
    ZINC000001530856    		 1 C13 H16 N2 O2 InChI=1S/C13H16N2O2/c1-2-
    13(8-7-11(16)15-12(13)17)
    9-3-5-10(14)6-4-9/h3-6H,2
    ,7-8,14H2,1H3,(H,15,16,17
    )/t13-/m1/s1;
    ROBVIMPUHSLWNV-CYBMUJFWSA-N    		 CC[C]1(CCC(=O)NC1=O)c2ccc(N)cc2; CC[C@@]
    1(CCC(=O)NC1=O)c2ccc(cc2)N; CC[C@@]1(CCC
    (=O)NC1=O)c2ccc(N)cc2; CCC1(CCC(=O)NC1=O
    )c2ccc(cc2)N    		 (3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione
    12125 9UR 4 C20 H24 N10 O13 P2 InChI=1S/C20H24N10O13P2/c
    21-14-8-15(24-3-23-14)29(
    4-25-8)18-11(32)12-7(41-1
    8)2-39-45(36,37)43-13-10(
    31)6(1-38-44(34,35)42-12)
    40-19(13)30-5-26-9-16(30)
    27-20(22)28-17(9)33/h3-7,
    10-13,18-19,31-32H,1-2H2,
    (H,34,35)(H,36,37)(H2,21,
    23,24)(H3,22,27,28,33)/t6
    -,7-,10-,11-,12+,13-,18-,
    19-/m1/s1;
    XRILCFTWUCUKJR-BPNBKBNUSA-N    		 Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(OC(COP
    (=O)(O)OC2C1O)C3O)n1cnc2c1NC(N)=NC2=O; N
    C1=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=O)O[
    CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3
    [CH]4O)n6cnc7c(N)ncnc67)c2N1; NC1=NC(=O)
    c2ncn([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@@H]
    5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C
    @@H]3[C@@H]4O)n6cnc7c(N)ncnc67)c2N1; c1n
    c(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C
    (COP(=O)(O4)O)OC5n6cnc7c6NC(=NC7=O)N)O)O
    )O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@
    @H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@
    H](COP(=O)(O4)O)O[C@H]5n6cnc7c6NC(=NC7=O
    )N)O)O)O)N    		 (2S,5R,7R,8R,10S,12aR,14R,15R,15aR,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
    12126 9US 1 C27 H22 N2 O5 InChI=1S/C27H22N2O5/c1-15
    -17(25(32)24-21(30)11-6-1
    2-22(24)31)13-14-20-23(15
    )26(33)29(27(34)28(20)2)1
    9-10-5-8-16-7-3-4-9-18(16
    )19/h3-5,7-10,13-14,30H,6
    ,11-12H2,1-2H3;
    PDXPJCZVXMZTSY-UHFFFAOYSA-N    		 CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O
    )CCCC3=O)c4cccc5ccccc45; Cc1c(ccc2c1C(=O
    )N(C(=O)N2C)c3cccc4c3cccc4)C(=O)C5=C(CCC
    C5=O)O    		 1,5-dimethyl-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    12127 9UT 3 C3 H3 N O2 S InChI=1S/C3H3NO2S/c5-2-1-
    7-3(6)4-2/h1,7H,(H,4,5,6);
    OKCMWAHWBYXJPD-UHFFFAOYSA-N    		 O=C1NC(=O)[SH]=C1; C1=SC(=O)NC1=O 1,3-thiazole-2,4-dione
    12128 9UU 1 C10 H7 N O3 InChI=1S/C10H7NO3/c12-8-3
    -1-7(2-4-8)11-9(13)5-6-10
    (11)14/h1-6,12H;
    BLLFPKZTBLMEFG-UHFFFAOYSA-N    		 Oc1ccc(cc1)N2C(=O)C=CC2=O; c1cc(ccc1N2C(
    =O)C=CC2=O)O    		 1-(4-hydroxyphenyl)pyrrole-2,5-dione
    12129 9UV 1 C27 H27 Cl N4 O6 InChI=1S/C27H27ClN4O6/c28
    -21-16-20(2-1-6-29)17-23(
    18-21)38-24-4-3-22(36-14-
    10-31-8-12-35-13-9-31)19-
    25(24)37-15-11-32-7-5-26(
    33)30-27(32)34/h1-5,7,16-
    19H,8-15H2,(H,30,33,34)/b
    2-1+;
    DTELLJHPYARPQX-OWOJBTEDSA-N    		 Clc1cc(Oc2ccc(OCCN3CCOCC3)cc2OCCN4C=CC(=
    O)NC4=O)cc(C=CC#N)c1; c1cc(c(cc1OCCN2CCO
    CC2)OCCN3C=CC(=O)NC3=O)Oc4cc(cc(c4)Cl)/C
    =C/C#N; Clc1cc(Oc2ccc(OCCN3CCOCC3)cc2OCC
    N4C=CC(=O)NC4=O)cc(\C=C\C#N)c1; c1cc(c(c
    c1OCCN2CCOCC2)OCCN3C=CC(=O)NC3=O)Oc4cc(c
    c(c4)Cl)C=CC#N; N#C\C=C\c1cc(cc(Cl)c1)Oc
    1ccc(OCCN2CCOCC2)cc1OCCN1C=CC(=O)NC1=O    		 (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
    12130 9UW 3 C3 H2 N2 O S InChI=1S/C3H2N2OS/c6-2-1-
    4-3(7)5-2/h1H,(H,5,6,7);
    KAKLKODZMNCHIC-UHFFFAOYSA-N    		 C1=NC(=S)NC1=O; O=C1NC(=S)N=C1 2-sulfanylideneimidazol-4-one
    12131 9UX 2 H4 Mo2 O2 S2 InChI=1S/2Mo.2O.2S.4H;
    CUCWWCHRPGBDLT-UHFFFAOYSA-N    		 [Mo]1(=O)S[Mo](=O)S1; O=[MoH2]1S[MoH2](=
    O)S1    		 dioxo(di-mu-sulfide)dimolybdenum
    12132 9UY 4 C33 H38 N4 O6 InChI=1S/C33H38N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h7-8,19-20,34-35H,1-2,
    9-15H2,3-6H3,(H,38,39)(H,
    40,41)/t19-,20-/m1/s1;
    IAVYOZQSRLDKLE-WOJBJXKFSA-N    		 C[C@@H]1[C@@H](C=C)C(=NC1=O)Cc2[nH]c(Cc3
    [nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=
    O)c(CCC(O)=O)c2C; Cc1c(c([nH]c1CC2=NC(=O
    )[C@@H]([C@H]2C=C)C)Cc3c(c(c([nH]3)CC4=N
    C(=O)C(=C4C)C=C)C)CCC(=O)O)CCC(=O)O; Cc1
    c(c([nH]c1CC2=NC(=O)C(C2C=C)C)Cc3c(c(c([
    nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CCC
    (=O)O; C[CH]1[CH](C=C)C(=NC1=O)Cc2[nH]c(
    Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(
    O)=O)c(CCC(O)=O)c2C    		 3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid;
    Billeverdin IXa, bound form
    12133 9UZ
    CHEMBL3763941
    ZINC000001530742    		 3 C5 H7 N O2 InChI=1S/C5H7NO2/c7-4-2-1
    -3-5(8)6-4/h1-3H2,(H,6,7,
    8);
    KNCYXPMJDCCGSJ-UHFFFAOYSA-N    		 C1CC(=O)NC(=O)C1; O=C1CCCC(=O)N1 piperidine-2,6-dione
    12134 9V0 1 C14 H19 N5 O4 InChI=1S/C14H19N5O4/c15-1
    1(13(20)21)6-3-4-8-17-14(
    22)23-9-10-5-1-2-7-12(10)
    18-19-16/h1-2,5,7,11H,3-4
    ,6,8-9,15H2,(H,17,22)(H,2
    0,21)/t11-/m0/s1;
    PGNICAOCNIVZRV-NSHDSACASA-N    		 N[C@@H](CCCCNC(=O)OCc1ccccc1N=[N+]=[N-])
    C(O)=O; c1ccc(c(c1)COC(=O)NCCCC[C@@H](C(
    =O)O)N)N=[N+]=[N-]; N[CH](CCCCNC(=O)OCc1
    ccccc1N=[N+]=[N-])C(O)=O; c1ccc(c(c1)COC
    (=O)NCCCCC(C(=O)O)N)N=[N+]=[N-]    		 (2S)-2-azanyl-6-[(2-azidophenyl)methoxycarbonylamino]hexanoic acid
    12135 9V1 1 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h8,19-20,34-35H,2,7,9-
    15H2,1,3-6H3,(H,38,39)(H,
    40,41)/t19-,20-/m1/s1;
    FCSIENOPZMSJPT-WOJBJXKFSA-N    		 CC[C@@H]1[C@@H](C)C(=O)N=C1Cc2[nH]c(Cc3[
    nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O
    )c(CCC(O)=O)c2C; CCC1C(C(=O)N=C1Cc2c(c(c
    ([nH]2)Cc3c(c(c([nH]3)CC4=NC(=O)C(=C4C)C
    =C)C)CCC(=O)O)CCC(=O)O)C)C; CC[C@@H]1[C@
    H](C(=O)N=C1Cc2c(c(c([nH]2)Cc3c(c(c([nH]
    3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CCC(=O
    )O)C)C; CC[CH]1[CH](C)C(=O)N=C1Cc2[nH]c(
    Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(
    O)=O)c(CCC(O)=O)c2C    		 3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl] methyl]-5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]pro panoic acid;
    Billeverdin IXa, bound form
    12136 9V2
    ZINC000001530805    		 2 C7 H11 N O2 InChI=1S/C7H11NO2/c1-3-7(
    2)4-5(9)8-6(7)10/h3-4H2,1
    -2H3,(H,8,9,10)/t7-/m0/s1;
    HAPOVYFOVVWLRS-ZETCQYMHSA-N    		 CC[C]1(C)CC(=O)NC1=O; CCC1(CC(=O)NC1=O)C
    ; CC[C@@]1(C)CC(=O)NC1=O; CC[C@]1(CC(=O)
    NC1=O)C    		 (3~{S})-3-ethyl-3-methyl-pyrrolidine-2,5-dione
    12137 9V3 1 C19 H25 N3 O S InChI=1S/C19H25N3OS/c1-13
    (2)11-20-12-18(23)22-9-7-
    17-15(8-10-24-17)19(22)16
    -6-4-5-14(3)21-16/h4-6,8,
    10,13,19-20H,7,9,11-12H2,
    1-3H3/t19-/m1/s1;
    OVUGAMKQXDOHDJ-LJQANCHMSA-N    		 CC(C)CNCC(=O)N1CCc2sccc2[CH]1c3cccc(C)n3
    ; Cc1cccc(n1)[C@H]2c3ccsc3CCN2C(=O)CNCC(
    C)C; Cc1cccc(n1)C2c3ccsc3CCN2C(=O)CNCC(C
    )C; CC(C)CNCC(=O)N1CCc2sccc2[C@@H]1c3ccc
    c(C)n3    		 2-(2-methylpropylamino)-1-[(4R)-4-(6-methylpyridin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
    12138 9V4 1 C11 H10 F3 N5 O3 S InChI=1S/C11H10F3N5O3S/c1
    -19-10(16-17-18-19)15-9(2
    0)7-4-3-6(11(12,13)14)5-8
    (7)23(2,21)22/h3-5H,1-2H3
    ,(H,15,16,18,20);
    XOZLZZGMRLKTTP-UHFFFAOYSA-N    		 Cn1c(nnn1)NC(=O)c2ccc(cc2S(=O)(=O)C)C(F)
    (F)F; Cn1nnnc1NC(=O)c2ccc(cc2[S](C)(=O)=
    O)C(F)(F)F    		 2-methylsulfonyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzamide
    12139 9V5
    CHEMBL1990168
    ZINC000000150557    		 1 C12 H8 Cl N O4 S InChI=1S/C12H8ClNO4S/c13-
    9-6-7-12(11(8-9)14(15)16)
    19(17,18)10-4-2-1-3-5-10/
    h1-8H;
    VZDUQPHKUBZMLW-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)c2ccc(cc2[N+](=O)[O-]
    )Cl; [O-][N+](=O)c1cc(Cl)ccc1[S](=O)(=O)
    c2ccccc2    		 4-chloranyl-2-nitro-1-(phenylsulfonyl)benzene;
    BIS-TRIS BUFFER
    12140 9V6
    ZINC000002556571    		 2 C14 H19 Cl N2 O4 InChI=1S/C14H19ClN2O4/c15
    -11-6-2-1-5-10(11)9-21-14
    (20)17-8-4-3-7-12(16)13(1
    8)19/h1-2,5-6,12H,3-4,7-9
    ,16H2,(H,17,20)(H,18,19)/
    t12-/m0/s1;
    YCQVFPIEKSYHFI-LBPRGKRZSA-N    		 c1ccc(c(c1)COC(=O)NCCCCC(C(=O)O)N)Cl; c1
    ccc(c(c1)COC(=O)NCCCC[C@@H](C(=O)O)N)Cl;
    N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(O)=O;
    N[CH](CCCCNC(=O)OCc1ccccc1Cl)C(O)=O    		 (2S)-2-azanyl-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
    12141 9V7
    ZINC000013520889    		 0 C7 H7 N O2 InChI=1S/C7H7NO2/c9-7(10)
    8-6-4-2-1-3-5-6/h1-5,8H,(
    H,9,10);
    PWXJULSLLONQHY-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)O; OC(=O)Nc1ccccc1; N(C(
    O)=O)c1ccccc1    		 phenylcarbamic acid
    12142 9V8
    CHEMBL4165749    		 1 C23 H19 F6 N5 O3 InChI=1S/C23H19F6N5O3/c24
    -22(25,26)13-3-11(4-14(6-
    13)23(27,28)29)10-37-21(3
    6)34-8-16-15(17(16)9-34)7
    -30-20(35)12-1-2-18-19(5-
    12)32-33-31-18/h1-6,15-17
    H,7-10H2,(H,30,35)(H,31,3
    2,33)/t15-,16-,17+;
    ZDOBSAPHUUUOHX-OSYLJGHBSA-N    		 c1cc2c(cc1C(=O)NCC3C4C3CN(C4)C(=O)OCc5cc
    (cc(c5)C(F)(F)F)C(F)(F)F)nn[nH]2; FC(F)(
    F)c1cc(COC(=O)N2C[CH]3C(CNC(=O)c4ccc5[nH
    ]nnc5c4)[CH]3C2)cc(c1)C(F)(F)F; c1cc2c(c
    c1C(=O)NCC3[C@H]4[C@@H]3CN(C4)C(=O)OCc5c
    c(cc(c5)C(F)(F)F)C(F)(F)F)nn[nH]2; FC(F)
    (F)c1cc(COC(=O)N2C[C@H]3C(CNC(=O)c4ccc5[
    nH]nnc5c4)[C@H]3C2)cc(c1)C(F)(F)F    		 [3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
    12143 9V9 0 C11 H15 N2 O8 P S InChI=1S/C11H15N2O8PS/c1-
    5-2-13(10(23)12-8(5)15)9-
    6-7(14)11(21-9,3-19-6)4-2
    0-22(16,17)18/h2,6-7,9,14
    H,3-4H2,1H3,(H,12,15,23)(
    H2,16,17,18)/t6-,7+,9-,11
    -/m1/s1;
    OQJRNZAUGSRQOO-YRCORFKGSA-N    		 CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O)CO[P](O)
    (O)=O)C(=S)NC1=O; CC1=CN([C@@H]2O[C@]3(C
    O[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=S)NC1=
    O; CC1=CN(C(=S)NC1=O)C2C3C(C(O2)(CO3)COP
    (=O)(O)O)O; CC1=CN(C(=S)NC1=O)[C@H]2[C@H
    ]3[C@@H]([C@@](O2)(CO3)COP(=O)(O)O)O; C1
    (=O)NC(N(C=C1C)C2OC3(COP(O)(O)=O)C(C2OC3
    )O)=S    		 1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
    12144 9VA 0 C8 H13 N3 O3 InChI=1S/C8H13N3O3/c9-7(1
    3)2-1-5-3-10-6(4-12)8(14)
    11-5/h3,5-6,12H,1-2,4H2,(
    H2,9,13)(H,11,14)/t5-,6-/
    m0/s1;
    OCHCPOLYCJESTJ-WDSKDSINSA-N    		 C1=N[C@H](C(=O)N[C@H]1CCC(=O)N)CO; C1=NC
    (CO)C(NC1CCC(=O)N)=O; NC(=O)CC[CH]1NC(=O
    )[CH](CO)N=C1; NC(=O)CC[C@@H]1NC(=O)[C@H
    ](CO)N=C1; C1=NC(C(=O)NC1CCC(=O)N)CO    		 3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide
    12145 9VC
    ZINC000002049231    		 2 C14 H20 N2 O4 InChI=1S/C14H20N2O4/c15-1
    2(13(17)18)8-4-5-9-16-14(
    19)20-10-11-6-2-1-3-7-11/
    h1-3,6-7,12H,4-5,8-10,15H
    2,(H,16,19)(H,17,18)/t12-
    /m0/s1;
    CKGCFBNYQJDIGS-LBPRGKRZSA-N    		 c1ccc(cc1)COC(=O)NCCCCC(C(=O)O)N; c1ccc(
    cc1)COC(=O)NCCCC[C@@H](C(=O)O)N; N[CH](C
    CCCNC(=O)OCc1ccccc1)C(O)=O; N[C@@H](CCCC
    NC(=O)OCc1ccccc1)C(O)=O    		 (2S)-2-azanyl-6-(phenylmethoxycarbonylamino)hexanoic acid
    12146 9VD 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-3(7)4
    (5)2-6/h2-4,7H,5H2,1H3/t3
    -,4+/m0/s1;
    ORDNBIQZKXYGTM-IUYQGCFVSA-N    		 CC(C(C=O)N)O; C[C@H](O)[C@H](N)C=O; CC([
    C@@H](C=O)N)O; C(=O)C(C(O)C)N; C[CH](O)[
    CH](N)C=O    		 (2S,3S)-2-amino-3-hydroxybutanal
    12147 9VE 2 C32 H34 Cl2 F2 N3 O8 S InChI=1S/C32H34Cl2F2N3O8S
    /c1-37(2)30(40)21-5-3-6-2
    2(13-21)48(43,44)39-12-4-
    7-26(39)31(41)46-28(15-23
    -24(33)16-38(42)17-25(23)
    34)20-10-11-27(47-32(35)3
    6)29(14-20)45-18-19-8-9-1
    9/h3,5-6,10-11,13-14,16-1
    7,19,26,28,32,42H,4,7-9,1
    2,15,18H2,1-2H3/q+1/t26-,
    28-/m0/s1;
    JHJKKEUBRJUDFY-XCZPVHLTSA-N    		 CN(C)C(=O)c1cccc(c1)S(=O)(=O)N2CCCC2C(=O
    )OC(Cc3c(c[n+](cc3Cl)O)Cl)c4ccc(c(c4)OCC
    5CC5)OC(F)F; CN(C)C(=O)c1cccc(c1)[S](=O)
    (=O)N2CCC[CH]2C(=O)O[CH](Cc3c(Cl)c[n+](O
    )cc3Cl)c4ccc(OC(F)F)c(OCC5CC5)c4; CN(C)C
    (=O)c1cccc(c1)S(=O)(=O)N2CCC[C@H]2C(=O)O
    [C@@H](Cc3c(c[n+](cc3Cl)O)Cl)c4ccc(c(c4)
    OCC5CC5)OC(F)F; CN(C)C(=O)c1cccc(c1)[S](
    =O)(=O)N2CCC[C@H]2C(=O)O[C@@H](Cc3c(Cl)c
    [n+](O)cc3Cl)c4ccc(OC(F)F)c(OCC5CC5)c4    		 [(1~{S})-2-[3,5-bis(chloranyl)-1-oxidanyl-pyridin-1-ium-4-yl]-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]ethyl] (2~{S})-1-[3-(dimethylcarbamoyl)phenyl]sulfonylpyrrolidine-2-carboxylate
    12148 9VF 1 C11 H24 N2 O4 Si InChI=1S/C11H24N2O4Si/c1-
    18(2,3)8-17-11(16)13-7-5-
    4-6-9(12)10(14)15/h9H,4-8
    ,12H2,1-3H3,(H,13,16)(H,1
    4,15)/t9-/m0/s1;
    WFRSGOQCYVJZDV-VIFPVBQESA-N    		 C[Si](C)(C)COC(=O)NCCCC[C@H](N)C(O)=O; C
    [Si](C)(C)COC(=O)NCCCC[CH](N)C(O)=O; C[S
    i](C)(C)COC(=O)NCCCC[C@@H](C(=O)O)N; C[S
    i](C)(C)COC(=O)NCCCCC(C(=O)O)N    		 (2S)-2-azanyl-6-(trimethylsilylmethoxycarbonylamino)hexanoic acid
    12149 9VG 8 C29 H19 N O7 InChI=1S/C29H19NO7/c1-15(
    13-22(33)36-2)28-20-11-5-
    3-4-6-12-21(32)29(28,37-2
    8)18-14-19(31)23-24(25(18
    )30-20)27(35)17-10-8-7-9-
    16(17)26(23)34/h3-4,7-10,
    13-14,20-21,30-32H,1-2H3/
    b4-3-,15-13+/t20-,21+,28-
    ,29-/m0/s1;
    VNWTWPJYWHYMNF-PUHZCEAISA-N    		 CC(=CC(=O)OC)C12C3C#CC=CC#CC(C1(O2)c4cc(
    c5c(c4N3)C(=O)c6ccccc6C5=O)O)O; COC(=O)[
    C@H]=C(C)C21C3Nc6c(C1(O2)C(C#CC=CC#C3)O)
    cc(c4c6C(c5c(C4=O)cccc5)=O)O; C/C(=C\C(=
    O)OC)/[C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@
    ]1(O2)c4cc(c5c(c4N3)C(=O)c6ccccc6C5=O)O)
    O; COC(=O)C=C(C)[C]12O[C]13[CH](O)C#CC=C
    C#C[CH]2Nc4c3cc(O)c5C(=O)c6ccccc6C(=O)c4
    5; COC(=O)\C=C(/C)[C@@]12O[C@@]13[C@H](O
    )C#C\C=C/C#C[C@@H]2Nc4c3cc(O)c5C(=O)c6cc
    ccc6C(=O)c45    		 methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate
    12150 9VH 8 C6 H13 N O5 S InChI=1S/C6H13NO5S/c8-5-2
    -7-1-4(6(5)9)3-13(10,11)1
    2/h4-9H,1-3H2,(H,10,11,12
    )/t4-,5-,6-/m1/s1;
    RCSXCFCCYYFFCY-HSUXUTPPSA-N    		 O[CH]1CNC[CH](C[S](O)(=O)=O)[CH]1O; C1C(
    C(C(CN1)O)O)CS(=O)(=O)O; C1[C@@H]([C@H](
    [C@@H](CN1)O)O)CS(=O)(=O)O; O[C@@H]1CNC[
    C@H](C[S](O)(=O)=O)[C@H]1O    		 [(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic acid
    12151 9VI 1 C34 H27 Cl F5 N9 O4 S InChI=1S/C34H27ClF5N9O4S/
    c1-47-28-25(10-9-22(35)27
    (28)31(45-47)46-54(2,52)5
    3)49-32(43-30-21(33(49)51
    )7-5-11-41-30)23(14-17-12
    -18(36)15-19(37)13-17)42-
    26(50)16-48-24-8-4-3-6-20
    (24)29(44-48)34(38,39)40/
    h3,5-7,9-13,15,23H,4,8,14
    ,16H2,1-2H3,(H,42,50)(H,4
    5,46)/t23-/m0/s1;
    ZBYBMYJJANJYNU-QHCPKHFHSA-N    		 Cn1c2c(ccc(c2c(n1)NS(=O)(=O)C)Cl)N3C(=O)
    c4cccnc4N=C3C(Cc5cc(cc(c5)F)F)NC(=O)Cn6c
    7c(c(n6)C(F)(F)F)C=CCC7; Cn1nc(N[S](C)(=
    O)=O)c2c(Cl)ccc(N3C(=O)c4cccnc4N=C3[CH](
    Cc5cc(F)cc(F)c5)NC(=O)Cn6nc(c7C=CCCc67)C
    (F)(F)F)c12; Cn1nc(N[S](C)(=O)=O)c2c(Cl)
    ccc(N3C(=O)c4cccnc4N=C3[C@H](Cc5cc(F)cc(
    F)c5)NC(=O)Cn6nc(c7C=CCCc67)C(F)(F)F)c12
    ; CS(=O)(=O)Nc1nn(C)c2c1c(Cl)ccc2N1C(=O)
    c2cccnc2N=C1C(Cc1cc(F)cc(F)c1)NC(=O)Cn1n
    c(c2C=CCCc21)C(F)(F)F; Cn1c2c(ccc(c2c(n1
    )NS(=O)(=O)C)Cl)N3C(=O)c4cccnc4N=C3[C@H]
    (Cc5cc(cc(c5)F)F)NC(=O)Cn6c7c(c(n6)C(F)(
    F)F)C=CCC7    		 N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)-6,7-dihydro-1H-indazol-1-yl]acetamide
    12152 9VK 2 C24 H31 N O3 S InChI=1S/C24H31NO3S/c1-15
    -18(20(22(26)27)28-23(2,3
    )4)19(16-10-12-24(5,6)13-
    11-16)21(29-15)17-9-7-8-1
    4-25-17/h7-10,14,20H,11-1
    3H2,1-6H3,(H,26,27)/t20-/
    m0/s1;
    YOZFKGIRMQRLJD-FQEVSTJZSA-N    		 Cc1c(c(c(s1)c2ccccn2)C3=CCC(CC3)(C)C)C(C
    (=O)O)OC(C)(C)C; Cc1c(c(c(s1)c2ccccn2)C3
    =CCC(CC3)(C)C)[C@@H](C(=O)O)OC(C)(C)C; C
    c1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[C@H](
    OC(C)(C)C)C(O)=O; Cc1sc(c2ccccn2)c(C3=CC
    C(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O    		 (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    12153 9VL 1 C14 H19 Br N2 O4 InChI=1S/C14H19BrN2O4/c15
    -11-6-2-1-5-10(11)9-21-14
    (20)17-8-4-3-7-12(16)13(1
    8)19/h1-2,5-6,12H,3-4,7-9
    ,16H2,(H,17,20)(H,18,19)/
    t12-/m0/s1;
    YGZWYMNBUCDJRQ-LBPRGKRZSA-N    		 c1ccc(c(c1)COC(=O)NCCCC[C@@H](C(=O)O)N)B
    r; N[CH](CCCCNC(=O)OCc1ccccc1Br)C(O)=O;
    N[C@@H](CCCCNC(=O)OCc1ccccc1Br)C(O)=O; c
    1ccc(c(c1)COC(=O)NCCCCC(C(=O)O)N)Br    		 (2S)-2-azanyl-6-[(2-bromophenyl)methoxycarbonylamino]hexanoic acid
    12154 9VN
    CHEMBL5086864    		 2 C24 H31 N O3 S InChI=1S/C24H31NO3S/c1-15
    -18(20(22(26)27)28-23(2,3
    )4)19(16-7-11-24(5,6)12-8
    -16)21(29-15)17-9-13-25-1
    4-10-17/h7,9-10,13-14,20H
    ,8,11-12H2,1-6H3,(H,26,27
    )/t20-/m0/s1;
    AOGLTJVFULDNHV-FQEVSTJZSA-N    		 Cc1sc(c2ccncc2)c(C3=CCC(C)(C)CC3)c1[C@H]
    (OC(C)(C)C)C(O)=O; Cc1c(c(c(s1)c2ccncc2)
    C3=CCC(CC3)(C)C)[C@@H](C(=O)O)OC(C)(C)C;
    Cc1c(c(c(s1)c2ccncc2)C3=CCC(CC3)(C)C)C(
    C(=O)O)OC(C)(C)C; Cc1sc(c2ccncc2)c(C3=CC
    C(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O    		 (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
    12155 9VO
    CHEMBL391815
    ZINC000019117258    		 5 C12 H12 N2 InChI=1S/C12H12N2/c1-2-6-
    11(7-3-1)10-14-12-8-4-5-9
    -13-12/h1-9H,10H2,(H,13,1
    4);
    WYHXNQXDQQMTQI-UHFFFAOYSA-N    		 C(Nc1ccccn1)c2ccccc2; c1ccc(cc1)CNc2cccc
    n2    		 N-(phenylmethyl)pyridin-2-amine
    12156 9VP 1 C11 H18 F N O7 InChI=1S/C11H18FNO7/c1-4(
    15)13-6-2-5(12)9(11(18)19
    )20-10(6)8(17)7(16)3-14/h
    5-10,14,16-17H,2-3H2,1H3,
    (H,13,15)(H,18,19)/t5-,6-
    ,7-,8-,9+,10-/m1/s1;
    AUOXJUOLLXNWIV-MMDZMLKVSA-N    		 CC(=O)N[CH]1C[CH](F)[CH](O[CH]1[CH](O)[C
    H](O)CO)C(O)=O; CC(=O)NC1CC(C(OC1C(C(CO)
    O)O)C(=O)O)F; CC(=O)N[C@@H]1C[C@H]([C@H]
    (O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)F; O
    C(=O)C1C(F)CC(C(O1)C(O)C(CO)O)NC(=O)C; C
    C(=O)N[C@@H]1C[C@@H](F)[C@H](O[C@H]1[C@H
    ](O)[C@H](O)CO)C(O)=O    		 5-acetamido-2,6-anhydro-3,4,5-trideoxy-3-fluoro-D-erythro-L-gluco-nononic acid;
    5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-3-fluoro-D-erythro-L-gluco-nononic acid
    12157 9VQ
    ZINC000012370537    		 1 C11 H12 N2 O InChI=1S/C11H12N2O/c14-9-
    11-4-2-10(3-5-11)8-13-7-1
    -6-12-13/h1-7,14H,8-9H2;
    ADLULGOPZPFWPA-UHFFFAOYSA-N    		 OCc1ccc(Cn2cccn2)cc1; c1cnn(c1)Cc2ccc(cc
    2)CO    		 [4-(pyrazol-1-ylmethyl)phenyl]methanol
    12158 9VR 1 C16 H19 F3 N4 O4 InChI=1S/C16H19F3N4O4/c17
    -16(18,19)15(22-23-15)11-
    6-4-10(5-7-11)9-27-14(26)
    21-8-2-1-3-12(20)13(24)25
    /h4-7,12H,1-3,8-9,20H2,(H
    ,21,26)(H,24,25)/t12-/m0/
    s1;
    MCWCMRBMGUKPHR-LBPRGKRZSA-N    		 c1cc(ccc1COC(=O)NCCCCC(C(=O)O)N)C2(N=N2)
    C(F)(F)F; N[C@@H](CCCCNC(=O)OCc1ccc(cc1)
    C2(N=N2)C(F)(F)F)C(O)=O; c1cc(ccc1COC(=O
    )NCCCC[C@@H](C(=O)O)N)C2(N=N2)C(F)(F)F;
    N[CH](CCCCNC(=O)OCc1ccc(cc1)C2(N=N2)C(F)
    (F)F)C(O)=O    		 (2S)-2-azanyl-6-[[4-[3-(trifluoromethyl)-1,2-diazirin-3-yl]phenyl]methoxycarbonylamino]hexanoic acid
    12159 9VS 2 C38 H43 N7 O3 InChI=1S/C38H43N7O3/c1-44
    -18-20-45(21-19-44)26-28-
    2-7-29(8-3-28)35-25-40-38
    (43-36(35)41-31-12-14-34(
    46)15-13-31)42-32-9-4-27(
    5-10-32)6-11-33-24-30(16-
    17-39-33)37-47-22-23-48-3
    7/h2-5,7-10,16-17,24-25,3
    1,34,37,46H,12-15,18-23,2
    6H2,1H3,(H2,40,41,42,43)/
    t31-,34+;
    NUKXTUWDAYJQEV-GXJRYFAHSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc4)C
    #Cc5cc(ccn5)C6OCCO6)nc3N[C@H]7CC[C@@H](O
    )CC7; CN1CCN(CC1)Cc2ccc(cc2)c3cnc(nc3NC4
    CCC(CC4)O)Nc5ccc(cc5)C#Cc6cc(ccn6)C7OCCO
    7; CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc
    4)C#Cc5cc(ccn5)C6OCCO6)nc3N[CH]7CC[CH](O
    )CC7; OC1CCC(CC1)Nc7c(c3ccc(CN2CCN(C)CC2
    )cc3)cnc(Nc6ccc(C#Cc5nccc(C4OCCO4)c5)cc6
    )n7    		 cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol
    12160 9VT
    ZINC000002764917    		 2 C10 H15 N5 S InChI=1S/C10H15N5S/c1-4-1
    1-10-13-12-9(16-10)6-15-8
    (3)5-7(2)14-15/h5H,4,6H2,
    1-3H3,(H,11,13);
    OGQQDXKQAWKFFF-UHFFFAOYSA-N    		 CCNc1nnc(s1)Cn2c(cc(n2)C)C; CCNc1sc(Cn2n
    c(C)cc2C)nn1    		 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine
    12161 9VU
    ZINC000000720558    		 1 C18 H14 Br N O5 InChI=1S/C18H14BrNO5/c1-9
    -2-4-11-15(16(9)19)18(23,
    17(22)20-11)7-12(21)10-3-
    5-13-14(6-10)25-8-24-13/h
    2-6,23H,7-8H2,1H3,(H,20,2
    2)/t18-/m0/s1;
    SJXSNMXBXJIRLV-SFHVURJKSA-N    		 Cc1ccc2c(c1Br)[C@](C(=O)N2)(CC(=O)c3ccc4
    c(c3)OCO4)O; Cc1ccc2c(c1Br)C(C(=O)N2)(CC
    (=O)c3ccc4c(c3)OCO4)O; Cc1ccc2NC(=O)[C](
    O)(CC(=O)c3ccc4OCOc4c3)c2c1Br; Brc1c(ccc
    2c1C(O)(C(=O)N2)CC(=O)c3ccc4OCOc4c3)C; C
    c1ccc2NC(=O)[C@](O)(CC(=O)c3ccc4OCOc4c3)
    c2c1Br    		 (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]-4-bromanyl-5-methyl-3-oxidanyl-1H-indol-2-one
    12162 9VV 2 C28 H29 F N10 O InChI=1S/C28H29FN10O/c1-1
    9(40)35-28(2,22-4-6-24(29
    )7-5-22)23-14-30-27(31-15
    -23)38-10-8-37(9-11-38)26
    -25-12-20(17-39(25)34-18-
    32-26)21-13-33-36(3)16-21
    /h4-7,12-18H,8-11H2,1-3H3
    ,(H,35,40)/t28-/m0/s1;
    JWBYZGLZBJQWBU-NDEPHWFRSA-N    		 CC(=O)N[C@@](C)(c1ccc(cc1)F)c2cnc(nc2)N3
    CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C; Cn1cc
    (cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](C
    )(NC(C)=O)c6ccc(F)cc6)c3c2; Cn1cc(cn1)c2
    cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C@@](C)(NC(
    C)=O)c6ccc(F)cc6)c3c2; CC(=O)NC(C)(c1ccc
    (cc1)F)c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn
    4)c6cnn(c6)C    		 ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]ethanamide
    12163 9VW
    CHEMBL1871337
    ZINC000000395328    		 1 C13 H19 N3 O InChI=1S/C13H19N3O/c17-13
    (16-12-6-2-1-3-7-12)15-10
    -11-5-4-8-14-9-11/h4-5,8-
    9,12H,1-3,6-7,10H2,(H2,15
    ,16,17);
    XXSTXXTVGPRZSU-UHFFFAOYSA-N    		 c1cc(cnc1)CNC(=O)NC2CCCCC2; O=C(NCc1cccn
    c1)NC2CCCCC2    		 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea
    12164 9VY
    CHEMBL3931672    		 2 C32 H24 F2 N4 O5 S InChI=1S/C32H24F2N4O5S/c1
    -35-32(39)29-21-13-20(25(
    37(2)44(3,40)41)15-28(21)
    43-31(29)17-7-9-18(33)10-
    8-17)23-11-12-27-30(36-23
    )26-14-19-22(34)5-4-6-24(
    19)38(26)16-42-27/h4-15H,
    16H2,1-3H3,(H,35,39);
    GOHCXBUFLQKEIO-UHFFFAOYSA-N    		 n4c2c(OCn3c1cccc(c1cc23)F)ccc4c7cc6c(C(N
    C)=O)c(c5ccc(cc5)F)oc6cc7N(C)S(C)(=O)=O;
    CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(C)S
    (=O)(=O)C)c4ccc5c(n4)-c6cc7c(n6CO5)cccc7
    F; CNC(=O)c1c(oc2cc(N(C)[S](C)(=O)=O)c(c
    c12)c3ccc4OCn5c6cccc(F)c6cc5c4n3)c7ccc(F
    )cc7    		 2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
    12165 9VZ 1 C11 H15 N O2 S InChI=1S/C11H15NO2S/c1-3-
    14-11(13)8-4-5-9-10(6-8)1
    5-7(2)12-9/h8H,3-6H2,1-2H
    3/t8-/m1/s1;
    FCNBWQFEVMWBAH-MRVPVSSYSA-N    		 CCOC(=O)C1CCc2c(sc(n2)C)C1; CCOC(=O)[C@@
    H]1CCc2nc(C)sc2C1; CCOC(=O)[CH]1CCc2nc(C
    )sc2C1; CCOC(=O)[C@@H]1CCc2c(sc(n2)C)C1    		 ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
    12166 9W1
    ZINC000257207887    		 2 C20 H22 N6 O3 InChI=1S/C20H22N6O3/c1-12
    -8-15(23-14-4-3-5-16(9-14
    )28-2)10-17(22-12)13-6-7-
    26(11-13)20(27)18-19(21)2
    5-29-24-18/h3-5,8-10,13H,
    6-7,11H2,1-2H3,(H2,21,25)
    (H,22,23)/t13-/m1/s1;
    BJUGLSYIEXNITK-CYBMUJFWSA-N    		 COc1cccc(Nc2cc(C)nc(c2)[C@@H]3CCN(C3)C(=
    O)c4nonc4N)c1; n1onc(c1C(N2CC(CC2)c3cc(c
    c(n3)C)Nc4cc(ccc4)OC)=O)N; Cc1cc(cc(n1)[
    C@@H]2CCN(C2)C(=O)c3c(non3)N)Nc4cccc(c4)
    OC; Cc1cc(cc(n1)C2CCN(C2)C(=O)c3c(non3)N
    )Nc4cccc(c4)OC; COc1cccc(Nc2cc(C)nc(c2)[
    CH]3CCN(C3)C(=O)c4nonc4N)c1    		 (4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone
    12167 9W2
    ZINC000046597335    		 3 C11 H16 N4 O InChI=1S/C11H16N4O/c1-9(1
    6)14-10-3-7-15(8-4-10)11-
    12-5-2-6-13-11/h2,5-6,10H
    ,3-4,7-8H2,1H3,(H,14,16);
    ZVXAROMXPLDLIO-UHFFFAOYSA-N    		 CC(=O)NC1CCN(CC1)c2ncccn2 ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide
    12168 9W3
    CHEMBL2418594
    ZINC000096911471    		 4 C28 H30 N8 O2 InChI=1S/C28H30N8O2/c1-20
    -17-23(5-3-10-29)18-21(2)
    25(20)32-27-33-26(31-24-8
    -6-22(19-30)7-9-24)34-28(
    35-27)38-14-4-11-36-12-15
    -37-16-13-36/h3,5-9,17-18
    H,4,11-16H2,1-2H3,(H2,31,
    32,33,34,35)/b5-3+;
    IRRZMAXYIYCORM-HWKANZROSA-N    		 Cc1cc(C=CC#N)cc(C)c1Nc2nc(Nc3ccc(cc3)C#N
    )nc(OCCCN4CCOCC4)n2; Cc1cc(cc(c1Nc2nc(nc
    (n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C)C=CC#N
    ; Cc1cc(\C=C\C#N)cc(C)c1Nc2nc(Nc3ccc(cc3
    )C#N)nc(OCCCN4CCOCC4)n2; Cc1cc(cc(c1Nc2n
    c(nc(n2)OCCCN3CCOCC3)Nc4ccc(cc4)C#N)C)/C
    =C/C#N; N#Cc1ccc(cc1)Nc1nc(nc(Nc2c(C)cc(
    \C=C\C#N)cc2C)n1)OCCCN1CCOCC1    		 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile
    12169 9W4 6 C22 H19 N5 O4 S InChI=1S/C22H19N5O4S/c28-
    19-12-23-21(30)27(19)13-1
    4-1-3-15(4-2-14)20(29)24-
    16-5-6-17-18(11-16)32-22(
    25-17)26-7-9-31-10-8-26/h
    1-6,11-12H,7-10,13H2,(H,2
    4,29);
    DIGDPYANABPQFC-UHFFFAOYSA-N    		 c1cc(ccc1CN2C(=O)C=NC2=O)C(=O)Nc3ccc4c(c
    3)sc(n4)N5CCOCC5; N(C(=O)c1ccc(cc1)CN2C(
    =O)C=NC2=O)c4ccc3nc(sc3c4)N5CCOCC5; O=C(
    Nc1ccc2nc(sc2c1)N3CCOCC3)c4ccc(CN5C(=O)C
    =NC5=O)cc4    		 4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide
    12170 9W5
    ZINC000000249581    		 2 C11 H13 N3 InChI=1S/C11H13N3/c1-9-7-
    11(12)14(13-9)8-10-5-3-2-
    4-6-10/h2-7H,8,12H2,1H3;
    WRHZMJSDCJXWDL-UHFFFAOYSA-N    		 Cc1cc(n(n1)Cc2ccccc2)N; Cc1cc(N)n(Cc2ccc
    cc2)n1    		 5-methyl-2-(phenylmethyl)pyrazol-3-amine
    12171 9W6
    CHEMBL4447540    		 1 C15 H12 N4 O4 S2 InChI=1S/C15H12N4O4S2/c1-
    2-23-15(22)19-11(20)8-4-6
    -24-13(8)18-12(21)14-17-9
    -7-16-5-3-10(9)25-14/h3-7
    H,2H2,1H3,(H,18,21)(H,19,
    20,22);
    JCOQDKZVKXILLW-UHFFFAOYSA-N    		 N(C(OCC)=O)C(=O)c1ccsc1NC(c3sc2ccncc2n3)
    =O; CCOC(=O)NC(=O)c1ccsc1NC(=O)c2nc3cncc
    c3s2; CCOC(=O)NC(=O)c1ccsc1NC(=O)c2sc3cc
    ncc3n2    		 ethyl {2-[([1,3]thiazolo[4,5-c]pyridine-2-carbonyl)amino]thiophene-3-carbonyl}carbamate
    12172 9W7
    ZINC000221482649    		 9 C14 H11 Cl F N O4 InChI=1S/C14H11ClFNO4/c1-
    2-8-5-12(18)14(7-11(8)16)
    21-13-4-3-9(17(19)20)6-10
    (13)15/h3-7,18H,2H2,1H3;
    RGNGXGXBSAFDJR-UHFFFAOYSA-N    		 CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])
    O; Clc2cc(ccc2Oc1cc(F)c(cc1O)CC)[N+]([O-
    ])=O; CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])
    =O)cc1F    		 2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol
    12173 9W8 1 C16 H20 N4 O InChI=1S/C16H20N4O/c1-11-
    10-14(21)15(12(2)19-11)13
    -4-8-20(9-5-13)16-17-6-3-
    7-18-16/h3,6-7,10,13H,4-5
    ,8-9H2,1-2H3,(H,19,21);
    XTTKCROQZXMTBG-UHFFFAOYSA-N    		 CC1=CC(=O)C(=C(N1)C)C2CCN(CC2)c3ncccn3;
    CC1=CC(=O)C(=C(C)N1)C2CCN(CC2)c3ncccn3    		 2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one
    12174 9W9
    CHEMBL294016
    ZINC000000388758    		 0 C7 H5 N O InChI=1S/C7H5NO/c8-5-6-2-
    1-3-7(9)4-6/h1-4,9H;
    SGHBRHKBCLLVCI-UHFFFAOYSA-N    		 Oc1cccc(c1)C#N; c1cc(cc(c1)O)C#N 3-oxidanylbenzenecarbonitrile;
    Darunavir;
    TMC114;
    UIC-94017
    12175 9WA 9 C31 H24 Cl F3 N6 O2 InChI=1S/C31H24ClF3N6O2/c
    1-40-18-36-17-27(40)30(42
    ,21-7-11-26(37-16-21)31(3
    3,34)35)20-6-10-25-23(15-
    20)28(32)24(29(39-25)43-2
    )14-19-4-8-22(9-5-19)41-1
    3-3-12-38-41/h3-13,15-18,
    42H,14H2,1-2H3/t30-/m1/s1;
    LZOGZAYEBDXEJA-SSEXGKCCSA-N    		 Cn1cncc1C(c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(
    cc4)n5cccn5)Cl)(c6ccc(nc6)C(F)(F)F)O; Cn
    1cncc1[C@@](c2ccc3c(c2)c(c(c(n3)OC)Cc4cc
    c(cc4)n5cccn5)Cl)(c6ccc(nc6)C(F)(F)F)O;
    COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)
    [C](O)(c5ccc(nc5)C(F)(F)F)c6cncn6C; COc1
    nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@@
    ](O)(c5ccc(nc5)C(F)(F)F)c6cncn6C; c1cc4c
    (cc1C(c2ccc(nc2)C(F)(F)F)(c3cncn3C)O)c(c
    (c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl    		 (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol
    12176 9WB
    ZINC000078169886    		 4 C13 H13 N O InChI=1S/C13H13NO/c1-9-8-
    12(15)13(10(2)14-9)11-6-4
    -3-5-7-11/h3-8H,1-2H3,(H,
    14,15);
    OGQGCZKEXJDIHR-UHFFFAOYSA-N    		 CC1=CC(=O)C(=C(C)N1)c2ccccc2; CC1=CC(=O)
    C(=C(N1)C)c2ccccc2    		 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one
    12177 9WC 1 C22 H18 N2 O5 InChI=1S/C22H18N2O5/c1-23
    -16-11-10-13(20(27)19-17(
    25)8-5-9-18(19)26)12-15(1
    6)21(28)24(22(23)29)14-6-
    3-2-4-7-14/h2-4,6-7,10-12
    ,25H,5,8-9H2,1H3;
    BCNHPWXDPGEOQD-UHFFFAOYSA-N    		 CN1c2ccc(cc2C(=O)N(C1=O)c3ccccc3)C(=O)C4
    =C(CCCC4=O)O; CN1C(=O)N(C(=O)c2cc(ccc12)
    C(=O)C3=C(O)CCCC3=O)c4ccccc4    		 1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
    12178 9WD 2 C32 H33 Cl N6 O3 InChI=1S/C32H33ClN6O3/c1-
    21(40)38-15-11-23(12-16-3
    8)32(41,29-19-34-20-37(29
    )2)24-7-10-28-26(18-24)30
    (33)27(31(36-28)42-3)17-2
    2-5-8-25(9-6-22)39-14-4-1
    3-35-39/h4-10,13-14,18-20
    ,23,41H,11-12,15-17H2,1-3
    H3/t32-/m1/s1;
    MAJOOHMQVBMIGI-JGCGQSQUSA-N    		 COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)
    [C](O)(C5CCN(CC5)C(C)=O)c6cncn6C; CC(=O)
    N1CCC(CC1)[C@@](c2ccc3c(c2)c(c(c(n3)OC)C
    c4ccc(cc4)n5cccn5)Cl)(c6cncn6C)O; c4(c(O
    C)nc3ccc(C(c1cncn1C)(O)C2CCN(C(C)=O)CC2)
    cc3c4Cl)Cc6ccc(n5nccc5)cc6; CC(=O)N1CCC(
    CC1)C(c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)
    n5cccn5)Cl)(c6cncn6C)O; COc1nc2ccc(cc2c(
    Cl)c1Cc3ccc(cc3)n4cccn4)[C@](O)(C5CCN(CC
    5)C(C)=O)c6cncn6C    		 1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one
    12179 9WE
    ZINC000044946396    		 1 C16 H20 N6 O InChI=1S/C16H20N6O/c23-16
    (20-12-13-3-1-6-17-11-13)
    21-14-4-9-22(10-5-14)15-1
    8-7-2-8-19-15/h1-3,6-8,11
    ,14H,4-5,9-10,12H2,(H2,20
    ,21,23);
    GHIMGULMAMLLAJ-UHFFFAOYSA-N    		 O=C(NCc1cccnc1)NC2CCN(CC2)c3ncccn3; c1cc
    (cnc1)CNC(=O)NC2CCN(CC2)c3ncccn3    		 1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
    12180 9WG
    CHEMBL4445830    		 4 C18 H15 F N4 O InChI=1S/C18H15FN4O/c1-22
    -10-15-16(18(22)24)13(7-8
    -20-15)14-9-23(2)21-17(14
    )11-3-5-12(19)6-4-11/h3-9
    H,10H2,1-2H3;
    NGDXEOHYWJHBTJ-UHFFFAOYSA-N    		 CN1Cc2nccc(c3cn(C)nc3c4ccc(F)cc4)c2C1=O;
    Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3C(=O)N(
    C4)C; c3(c1c2C(N(Cc2ncc1)C)=O)cn(C)nc3c4
    ccc(F)cc4    		 4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
    12181 9WH 4 C17 H16 Cl F N8 S InChI=1S/C17H16ClFN8S/c1-
    10-7-14(20)27(24-10)9-16-
    22-23-17(28-16)21-15-5-6-
    26(25-15)8-11-12(18)3-2-4
    -13(11)19/h2-7H,8-9,20H2,
    1H3,(H,21,23,25);
    ZALOIVVPVGDBJF-UHFFFAOYSA-N    		 Cc1cc(n(n1)Cc2nnc(s2)Nc3ccn(n3)Cc4c(cccc
    4Cl)F)N; Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)c
    ccc4Cl)n3)nn2)n1    		 5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
    12182 9WI 1 C22 H17 N7 InChI=1S/C22H17N7/c1-14-9
    -19-10-17(12-24)13-29(19)
    15(2)21(14)27-20-7-8-25-2
    2(28-20)26-18-5-3-16(11-2
    3)4-6-18/h3-10,13H,1-2H3,
    (H2,25,26,27,28);
    GMFRQOLPQYTHQH-UHFFFAOYSA-N    		 N#Cc1ccc(cc1)Nc1nccc(n1)Nc1c(C)n2cc(cc2c
    c1C)C#N; Cc1cc2cc(cn2c(C)c1Nc3ccnc(Nc4cc
    c(cc4)C#N)n3)C#N; Cc1cc2cc(cn2c(c1Nc3ccn
    c(n3)Nc4ccc(cc4)C#N)C)C#N    		 (4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile
    12183 9WJ 1 C8 H15 N O5 InChI=1S/C8H15NO5/c1-3-5(
    9-4(2)10)6(11)7(12)8(13)1
    4-3/h3,5-8,11-13H,1-2H3,(
    H,9,10)/t3-,5-,6+,7+,8-/m
    1/s1;
    LMIZXKMXHCOVTQ-NDBSEGGWSA-N    		 C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)
    O)O)NC(=O)C; CC1C(C(C(C(O1)O)O)O)NC(=O)C
    ; C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@
    @H]1NC(C)=O; C[CH]1O[CH](O)[CH](O)[CH](O
    )[CH]1NC(C)=O; OC1C(C(OC(C1NC(=O)C)C)O)O    		 4-acetamido-4,6-dideoxy-beta-D-mannopyranose;
    4-(acetylamino)-4,6-dideoxy-beta-D-mannopyranose;
    4-(acetylamino)-4-deoxy-beta-D-rhamnopyranose;
    4-acetamido-4,6-dideoxy-beta-D-mannose;
    4-acetamido-4,6-dideoxy-D-mannose;
    4-acetamido-4,6-dideoxy-mannose
    12184 9WK 4 C19 H18 Cl F N4 O InChI=1S/C19H18ClFN4O/c1-
    12-8-18(22)25(24-12)11-13
    -2-4-14(5-3-13)19(26)23-1
    0-15-6-7-16(21)9-17(15)20
    /h2-9H,10-11,22H2,1H3,(H,
    23,26);
    HOVSFDUYYXXWGJ-UHFFFAOYSA-N    		 Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl
    )F)N; Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(
    F)cc3Cl)n1    		 4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide
    12185 9WM 1 C11 H17 F N O7 InChI=1S/C11H16FNO7/c1-4(
    15)13-6-2-5(12)9(11(18)19
    )20-10(6)8(17)7(16)3-14/h
    5-8,10,14,16-17H,2-3H2,1H
    3,(H-,13,15,18,19)/p+1/t5
    -,6-,7-,8-,10-/m1/s1;
    JMALISIZGRCKCG-VRRGKTLJSA-O    		 CC(=O)N[CH]1C[CH](F)C(=[O+][CH]1[CH](O)[
    CH](O)CO)C(O)=O; CC(=O)N[C@@H]1C[C@@H](F
    )C(=[O+][C@H]1[C@H](O)[C@H](O)CO)C(O)=O;
    CC(=O)N[C@@H]1C[C@H](C(=[O+][C@H]1[C@@H
    ]([C@@H](CO)O)O)C(=O)O)F; CC(=O)NC1CC(C(
    =[O+]C1C(C(CO)O)O)C(=O)O)F; OC(=O)C=1C(F
    )CC(C([O+]=1)C(O)C(CO)O)NC(=O)C    		 (2~{R},3~{R},5~{R})-3-acetamido-5-fluoranyl-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
    12186 9WN
    ZINC000059066339    		 4 C9 H16 O9 InChI=1S/C9H16O9/c10-1-3-
    5(12)6(13)7(14)9(17-3)18-
    4(2-11)8(15)16/h3-7,9-14H
    ,1-2H2,(H,15,16)/t3-,4-,5
    -,6+,7-,9-/m1/s1;
    DDXCFDOPXBPUJC-CECBSOHTSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C
    @H](CO)C(=O)O)O)O)O)O; OC[C@H]1O[C@H](O[
    C@H](CO)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
    ; OC[CH]1O[CH](O[CH](CO)C(O)=O)[CH](O)[C
    H](O)[CH]1O; C(C1C(C(C(C(O1)OC(CO)C(=O)O
    )O)O)O)O    		 (2R)-2-(alpha-D-glucopyranosyloxy)-3-hydroxypropanoic acid;
    (2~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-propanoic acid;
    (2R)-2-(alpha-D-glucosyloxy)-3-hydroxypropanoic acid;
    (2R)-2-(D-glucosyloxy)-3-hydroxypropanoic acid;
    (2R)-2-(glucosyloxy)-3-hydroxypropanoic acid
    12187 9WO
    ZINC000096124852    		 1 C22 H22 N6 O InChI=1S/C22H22N6O/c29-22
    (20-12-16-4-1-2-6-18(16)2
    5-20)24-17-5-3-11-28(14-1
    7)21-13-19(26-27-21)15-7-
    9-23-10-8-15/h1-2,4,6-10,
    12-13,17,25H,3,5,11,14H2,
    (H,24,29)(H,26,27)/t17-/m
    0/s1;
    ZFKKLBZXLNWYEO-KRWDZBQOSA-N    		 O=C(N[CH]1CCCN(C1)c2[nH]nc(c2)c3ccncc3)c
    4[nH]c5ccccc5c4; O=C(N[C@H]1CCCN(C1)c2[n
    H]nc(c2)c3ccncc3)c4[nH]c5ccccc5c4; c1ccc
    2c(c1)cc([nH]2)C(=O)NC3CCCN(C3)c4cc(n[nH
    ]4)c5ccncc5; c2c1ccccc1nc2C(NC3CCCN(C3)c
    4cc(nn4)c5ccncc5)=O; c1ccc2c(c1)cc([nH]2
    )C(=O)N[C@H]3CCCN(C3)c4cc(n[nH]4)c5ccncc
    5    		 N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide
    12188 9WP
    CHEMBL5172233    		 0 C24 H25 F3 N2 O3 InChI=1S/C24H25F3N2O3/c1-
    15-21(23(31)28-17-8-6-16(
    7-9-17)24(25,26)27)22-18(
    19(30)10-11-20(22)32-15)1
    4-29-12-4-2-3-5-13-29/h6-
    11,30H,2-5,12-14H2,1H3,(H
    ,28,31);
    CCAKHVBCBLIIEV-UHFFFAOYSA-N    		 Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)Nc4ccc
    (cc4)C(F)(F)F; c1cc(O)c(c2c(c(oc12)C)C(N
    c3ccc(cc3)C(F)(F)F)=O)CN4CCCCCC4; Cc1c(c
    2c(o1)ccc(c2CN3CCCCCC3)O)C(=O)Nc4ccc(cc4
    )C(F)(F)F    		 4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
    12189 9WQ
    CHEMBL5070753    		 2 C22 H14 Cl2 N2 O4 InChI=1S/C22H14Cl2N2O4/c2
    3-18-9-6-13(10-19(18)24)1
    2-26-21(27)17-11-15(30-14
    -4-2-1-3-5-14)7-8-16(17)2
    0(25-26)22(28)29/h1-11H,1
    2H2,(H,28,29);
    IQKNCBUBONVBNJ-UHFFFAOYSA-N    		 OC(=O)C1=NN(Cc2ccc(Cl)c(Cl)c2)C(=O)c3cc(
    Oc4ccccc4)ccc13; c1ccc(cc1)Oc2ccc3c(c2)C
    (=O)N(N=C3C(=O)O)Cc4ccc(c(c4)Cl)Cl    		 3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid
    12190 9WR
    CHEMBL4468642    		 3 C22 H21 N O5 InChI=1S/C22H21NO5/c1-13-
    8-9-14(10-18(13)24)16-6-5
    -7-17(23-16)21(25)15-11-1
    9(26-2)22(28-4)20(12-15)2
    7-3/h5-12,24H,1-4H3;
    BTWMVPMEPRQKQD-UHFFFAOYSA-N    		 COc3cc(C(c1nc(ccc1)c2cc(c(cc2)C)O)=O)cc(
    c3OC)OC; COc1cc(cc(OC)c1OC)C(=O)c2cccc(n
    2)c3ccc(C)c(O)c3; Cc1ccc(cc1O)c2cccc(n2)
    C(=O)c3cc(c(c(c3)OC)OC)OC    		 [6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone
    12191 9WS
    CHEMBL1078785    		 2 C14 H10 Cl N3 O InChI=1S/C14H10ClN3O/c15-
    11-5-1-2-6-12(11)17-14(19
    )10-9-16-18-8-4-3-7-13(10
    )18/h1-9H,(H,17,19);
    CPQRFZBWMKEHSA-UHFFFAOYSA-N    		 c1(cnn2c1cccc2)C(Nc3c(Cl)cccc3)=O; c1ccc
    (c(c1)NC(=O)c2cnn3c2cccc3)Cl; Clc1ccccc1
    NC(=O)c2cnn3ccccc23    		 N-(2-chlorophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
    12192 9WT
    CHEMBL388266
    ZINC000003871923    		 1 C19 H25 N6 O5 S2 InChI=1S/C19H24N6O5S2/c1-
    25(5-3-4-6-25)7-10-8-31-1
    7-13(16(27)24(17)14(10)18
    (28)29)22-15(26)12(23-30-
    2)11-9-32-19(20)21-11/h9,
    13,17H,3-8H2,1-2H3,(H3-,2
    0,21,22,26,28,29)/p+1/b23
    -12-/t13-,17-/m1/s1;
    HVFLCNVBZFFHBT-ZKDACBOMSA-O    		 C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=N
    OC)c4csc(n4)N)SC2)C(=O)O; CON=C(C(=O)N[C
    H]1[CH]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CC
    CC3)c4csc(N)n4; CO\N=C(/C(=O)N[C@H]1[C@H
    ]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4
    csc(N)n4; C[N+]1(CCCC1)CC2=C(N3[C@@H]([C
    @@H](C3=O)NC(=O)/C(=N\OC)/c4csc(n4)N)SC2
    )C(=O)O    		 Cefepime
    12193 9WU 2 C29 H29 F N10 O InChI=1S/C29H29FN10O/c1-4
    -26(41)36-29(2,22-5-7-24(
    30)8-6-22)23-15-31-28(32-
    16-23)39-11-9-38(10-12-39
    )27-25-13-20(18-40(25)35-
    19-33-27)21-14-34-37(3)17
    -21/h4-8,13-19H,1,9-12H2,
    2-3H3,(H,36,41)/t29-/m0/s
    1;
    PVJDYQRJYQAVQX-LJAQVGFWSA-N    		 C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c
    4c5cc(cn5ncn4)c6cnn(c6)C)NC(=O)C=C; Cn1c
    c(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](
    C)(NC(=O)C=C)c6ccc(F)cc6)c3c2; CC(c1ccc(
    cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn
    4)c6cnn(c6)C)NC(=O)C=C; Cn1cc(cn1)c2cn3n
    cnc(N4CCN(CC4)c5ncc(cn5)[C@@](C)(NC(=O)C
    =C)c6ccc(F)cc6)c3c2    		 ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]prop-2-enamide
    12194 9WV 0 C6 H13 N3 O3 InChI=1S/C6H13N3O3/c7-2-1
    -5(10)9-4(3-8)6(11)12/h4H
    ,1-3,7-8H2,(H,9,10)(H,11,
    12)/t4-/m0/s1;
    GCVUIVWSQPUJMO-BYPYZUCNSA-N    		 C(CN)C(=O)N[C@@H](CN)C(=O)O; C(CN)C(=O)N
    C(CN)C(=O)O; NCCC(=O)N[CH](CN)C(O)=O; NC
    CC(=O)N[C@@H](CN)C(O)=O; NCC(NC(=O)CCN)C
    (O)=O    		 beta-alanyl-3-amino-L-alanine
    12195 9WW 1 C34 H27 Cl F4 N8 O4 S InChI=1S/C34H27ClF4N8O4S/
    c1-45-30-26(11-10-22(35)2
    8(30)32(43-45)44-52(2,50)
    51)47-33(41-23-8-4-3-6-20
    (23)34(47)49)24(14-17-12-
    18(36)15-19(37)13-17)40-2
    7(48)16-46-25-9-5-7-21(25
    )29(42-46)31(38)39/h3-13,
    15,24,31,42H,14,16H2,1-2H
    3,(H,40,48)(H,43,44)/t24-
    /m0/s1;
    WXURJWPPZGLQHY-DEOSSOPVSA-N    		 CS(=O)(=O)Nc1nn(C)c2c1c(Cl)ccc2N1C(=O)c2
    ccccc2N=C1C(Cc1cc(F)cc(F)c1)NC(=O)CN1NC(
    =C2C=CC=C21)C(F)F; Cn1nc(N[S](C)(=O)=O)c
    2c(Cl)ccc(N3C(=O)c4ccccc4N=C3[CH](Cc5cc(
    F)cc(F)c5)NC(=O)Cn6[nH]c(C(F)F)c7cccc67)
    c12; Cn1c2c(ccc(c2c(n1)NS(=O)(=O)C)Cl)N3
    C(=O)c4ccccc4N=C3[C@H](Cc5cc(cc(c5)F)F)N
    C(=O)Cn6c-7cccc7c([nH]6)C(F)F; Cn1c2c(cc
    c(c2c(n1)NS(=O)(=O)C)Cl)N3C(=O)c4ccccc4N
    =C3C(Cc5cc(cc(c5)F)F)NC(=O)Cn6c-7cccc7c(
    [nH]6)C(F)F; Cn1nc(N[S](C)(=O)=O)c2c(Cl)
    ccc(N3C(=O)c4ccccc4N=C3[C@H](Cc5cc(F)cc(
    F)c5)NC(=O)Cn6[nH]c(C(F)F)c7cccc67)c12    		 N-[(1S)-1-(3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3aM)-3-(difluoromethyl)cyclopenta[c]pyrazol-1(2H)-yl]acetamide
    12196 9WX 4 C23 H25 N5 O6 S InChI=1S/C23H25N5O6S/c1-4
    -34-22(29)14-27-13-21(25-
    15-27)35(30,31)28-8-7-20-
    23(28)26-17(12-24-20)6-5-
    16-9-18(32-2)11-19(10-16)
    33-3/h7-13,15H,4-6,14H2,1
    -3H3;
    GMHRLLCUAFMSGQ-UHFFFAOYSA-N    		 CCOC(=O)Cn1cc(nc1)S(=O)(=O)n2ccc3c2nc(cn
    3)CCc4cc(cc(c4)OC)OC; CCOC(=O)Cn1cnc(c1)
    [S](=O)(=O)n2ccc3ncc(CCc4cc(OC)cc(OC)c4)
    nc23; CCOC(Cn1cnc(c1)S(=O)(=O)n3c2nc(cnc
    2cc3)CCc4cc(cc(c4)OC)OC)=O    		 ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate
    12197 9WY 2 C17 H21 N4 O9 P InChI=1S/C17H21N4O9P/c1-7
    -3-9-10(4-8(7)2)21(15-13(
    18-9)16(25)20-17(26)19-15
    )5-11(23)14(12(24)6-22)30
    -31(27,28)29/h3-4,11-12,1
    4,22-24H,5-6H2,1-2H3,(H,2
    0,25,26)(H2,27,28,29)/t11
    ?,12-,14+/m1/s1;
    XTUPYSORVVXTTQ-AOUZGSJDSA-N    		 Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](
    O[P](O)(O)=O)[CH](O)CO)c2cc1C; Cc1cc2c(c
    c1C)N(C3=NC(=O)NC(=O)C3=N2)CC([C@@H]([C@
    @H](CO)O)OP(=O)(O)O)O; Cc1cc2c(cc1C)N(C3
    =NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)OP(=O)(O)
    O)O; Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O
    )[C@H](O[P](O)(O)=O)[C@H](O)CO)c2cc1C; C
    1=3C(=Nc2c(N1CC(C(C(CO)O)OP(O)(O)=O)O)cc
    (c(C)c2)C)C(=O)NC(N=3)=O    		 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-3-O-phosphono-D-ribitol
    12198 9WZ 2 C14 H20 O8 InChI=1S/C14H20O8/c15-4-3
    -8-1-2-10(9(18)5-8)21-14(
    7-17)13(20)12(19)11(6-16)
    22-14/h1-2,5,11-13,15-20H
    ,3-4,6-7H2/t11-,12-,13+,1
    4-/m1/s1;
    CNXXGYXVIZNKJW-YIYPIFLZSA-N    		 OCCc1ccc(O[C]2(CO)O[CH](CO)[CH](O)[CH]2O
    )c(O)c1; c1cc(c(cc1CCO)O)O[C@]2([C@H]([C
    @@H]([C@H](O2)CO)O)O)CO; OCCc1ccc(O[C@]2
    (CO)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c1;
    c1cc(c(cc1CCO)O)OC2(C(C(C(O2)CO)O)O)CO    		 2-hydroxy-4-(2-hydroxyethyl)phenyl beta-D-fructofuranoside;
    (2~{S},3~{S},4~{S},5~{R})-2-[4-(2-hydroxyethyl)-2-oxidanyl-phenoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol;
    2-hydroxy-4-(2-hydroxyethyl)phenyl beta-D-fructoside;
    2-hydroxy-4-(2-hydroxyethyl)phenyl D-fructoside;
    2-hydroxy-4-(2-hydroxyethyl)phenyl fructoside
    12199 9X0
    CHEMBL549020    		 4 C17 H19 N O3 InChI=1S/C17H19NO3/c19-14
    -10-16(21-15-9-5-4-8-13(1
    4)15)17(20)18-11-12-6-2-1
    -3-7-12/h4-5,8-10,12H,1-3
    ,6-7,11H2,(H,18,20);
    ZNVNVRHEGZKDAE-UHFFFAOYSA-N    		 O=C(NCC1CCCCC1)C2=CC(=O)c3ccccc3O2; c13c
    (cccc1)C(=O)C=C(C(NCC2CCCCC2)=O)O3; c1cc
    c2c(c1)C(=O)C=C(O2)C(=O)NCC3CCCCC3    		 N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide
    12200 9X1
    CHEMBL1181829
    ZINC000028475173    		 2 C46 H38 Cl2 N4 InChI=1S/C46H38Cl2N4/c1-4
    9(39-23-19-37(47)20-24-39
    )43-27-29-51(45-9-5-3-7-4
    1(43)45)31-33-11-15-35(16
    -12-33)36-17-13-34(14-18-
    36)32-52-30-28-44(42-8-4-
    6-10-46(42)52)50(2)40-25-
    21-38(48)22-26-40/h3-30H,
    31-32H2,1-2H3/q+2;
    QGYGTMZEJNOHNU-UHFFFAOYSA-N    		 CN(c1ccc(cc1)Cl)c2cc[n+](c3c2cccc3)Cc4cc
    c(cc4)c5ccc(cc5)C[n+]6ccc(c7c6cccc7)N(C)
    c8ccc(cc8)Cl; c1(ccc(Cl)cc1)N(C)c2cc[n+]
    (c3c2cccc3)Cc4ccc(cc4)c8ccc(C[n+]5ccc(c6
    c5cccc6)N(C)c7ccc(cc7)Cl)cc8; CN(c1ccc(C
    l)cc1)c2cc[n+](Cc3ccc(cc3)c4ccc(C[n+]5cc
    c(N(C)c6ccc(Cl)cc6)c7ccccc57)cc4)c8ccccc
    28    		 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(methylene)]bis{4-[(4-chlorophenyl)(methyl)amino]quinolin-1-ium};
    TCD-717
    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).

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