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

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    # 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, Lydia 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).