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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
    42801 XBI 2 C21 H33 N O4 InChI=1S/C21H33NO4/c1-11-
    9-20(3,4)17-8-15(23)12(2)
    14(21(17,5)10-11)7-16(24)
    13-6-18(25)22-19(13)26/h1
    1,13-17,23-24H,2,6-10H2,1
    ,3-5H3,(H,22,25,26)/t11-,
    13+,14-,15-,16-,17-,21+/m
    0/s1;
    QJMIOMDKNQXZMN-LYGYNGHHSA-N    		 C[C@@H]1C[C@]2([C@@H](C[C@@H](C(=C)[C@@H
    ]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)C(C1)(C)
    C)C; CC1CC(C2CC(C(=C)C(C2(C1)C)CC(C3CC(=
    O)NC3=O)O)O)(C)C; C[C@H]1CC(C)(C)[C@@H]2
    C[C@H](O)C(=C)[C@H](C[C@H](O)[C@H]3CC(=O
    )NC3=O)[C@@]2(C)C1; C[CH]1CC(C)(C)[CH]2C
    [CH](O)C(=C)[CH](C[CH](O)[CH]3CC(=O)NC3=
    O)[C]2(C)C1    		 (3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},7~{S},8~{a}~{S})-5,5,7,8~{a}-tetramethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
    42802 XBJ
    CHEMBL1236782
    ZINC000058638704    		 5 C23 H27 F N4 O4 InChI=1S/C23H27FN4O4/c1-2
    3(2,30)15-10-25-11-17(15)
    27-21-13-8-19(31-3)20(32-
    4)9-16(13)26-22(28-21)14-
    7-12(24)5-6-18(14)29/h5-9
    ,15,17,25,29-30H,10-11H2,
    1-4H3,(H,26,27,28)/t15-,1
    7-/m1/s1;
    HZASIAXCPXTISQ-NVXWUHKLSA-N    		 COc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c
    2cc1OC)c4cc(F)ccc4O; CC(C)(C1CNCC1Nc2c3c
    c(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O; Fc4cc
    (c2nc(NC1C(CNC1)C(O)(C)C)c3cc(OC)c(OC)cc
    3n2)c(O)cc4; CC(C)([C@@H]1CNC[C@H]1Nc2c3
    cc(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O; COc1
    cc2nc(nc(N[CH]3CNC[CH]3C(C)(C)O)c2cc1OC)
    c4cc(F)ccc4O    		 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL
    42803 XBK
    ZINC000098209606    		 1 C33 H47 N O12 InChI=1S/C33H47NO12/c1-20
    -13-9-6-4-3-5-7-11-15-23(
    45-32-30(39)28(34)29(38)2
    1(2)44-32)17-25-27(31(40)
    41)24(36)19-33(42,46-25)1
    8-22(35)14-10-8-12-16-26(
    37)43-20/h3-12,15-16,20-2
    5,27-30,32,35-36,38-39,42
    H,13-14,17-19,34H2,1-2H3,
    (H,40,41)/b4-3+,7-5+,9-6+
    ,10-8+,15-11+,16-12+/t20-
    ,21-,22+,23+,24+,25+,27-,
    28+,29-,30+,32+,33-/m1/s1;
    SQKHCBHOKICFHY-FNNGFRNWSA-N    		 CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC=CC
    =CC(=O)O1)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O
    )N)O; C[CH]1CC=CC=CC=CC=C[CH](C[CH]2O[C]
    (O)(C[CH](O)CC=CC=CC(=O)O1)C[CH](O)[CH]2
    C(O)=O)O[CH]3O[CH](C)[CH](O)[CH](N)[CH]3
    O; O=C(O)C1C(O)CC3(O)OC1CC(OC2OC(C)C(O)C
    (N)C2O)C=CC=CC=CC=CCC(OC(=O)C=CC=CCC(O)C
    3)C; C[C@@H]1C\C=C\C=C\C=C\C=C\[C@@H](C[
    C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C\C=C
    \C=C\C(=O)O1)O)O)O)C(=O)O)O[C@H]3[C@H]([
    C@H]([C@@H]([C@H](O3)C)O)N)O; C[C@@H]1C/
    C=C/C=C/C=C/C=C/[C@@H](C[C@@H]2O[C@](O)(
    C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@
    H]2C(O)=O)O[C@@H]3O[C@H](C)[C@@H](O)[C@H
    ](N)[C@@H]3O    		 4,5-DE-EPOXYPIMARICIN
    42804 XBL
    ZINC000013532900    		 2 C19 H17 N5 InChI=1S/C19H17N5/c1-13-2
    0-21-18-16-8-4-5-9-17(16)
    19(22-24(13)18)23-11-10-1
    4-6-2-3-7-15(14)12-23/h2-
    9H,10-12H2,1H3;
    NMJYSGXBNVGFPT-UHFFFAOYSA-N    		 n1nc2c5c(c(nn2c1C)N4Cc3ccccc3CC4)cccc5;
    Cc1nnc2n1nc(N3CCc4ccccc4C3)c5ccccc25; Cc
    1nnc2n1nc(c3c2cccc3)N4CCc5ccccc5C4    		 6-(3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
    42805 XBM
    CHEMBL4757011    		 4 C20 H23 Cl2 N3 O5 S InChI=1S/C20H23Cl2N3O5S/c
    1-12(2)18(20(27)24-28)23-
    19(26)17(8-13-6-4-3-5-7-1
    3)25-31(29,30)16-10-14(21
    )9-15(22)11-16/h3-7,9-12,
    17-18,25,28H,8H2,1-2H3,(H
    ,23,26)(H,24,27)/t17-,18-
    /m0/s1;
    OEORWLJKQWVGLS-ROUUACIJSA-N    		 CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O
    )(=O)c2cc(Cl)cc(Cl)c2)C(=O)NO; C(C(NC(C(
    C)C)C(NO)=O)=O)(Cc1ccccc1)NS(=O)(=O)c2cc
    (cc(c2)Cl)Cl; CC(C)[C@@H](C(=O)NO)NC(=O)
    [C@H](Cc1ccccc1)NS(=O)(=O)c2cc(cc(c2)Cl)
    Cl; CC(C)C(C(=O)NO)NC(=O)C(Cc1ccccc1)NS(
    =O)(=O)c2cc(cc(c2)Cl)Cl; CC(C)[CH](NC(=O
    )[CH](Cc1ccccc1)N[S](=O)(=O)c2cc(Cl)cc(C
    l)c2)C(=O)NO    		 N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide
    42806 XBN 1 C9 H20 N2 O3 InChI=1S/C9H20N2O3/c1-2-3
    -4-5-6-10-11-8(7-12)9(13)
    14/h8,10-12H,2-7H2,1H3,(H
    ,13,14)/t8-/m0/s1;
    HIBZWEWQIZJYRX-QMMMGPOBSA-N    		 CCCCCCNNC(CO)C(=O)O; CCCCCCNN[C@@H](CO)C
    (O)=O; CCCCCCNN[C@@H](CO)C(=O)O; CCCCCCN
    N[CH](CO)C(O)=O    		 (2~{S})-2-(2-hexylhydrazinyl)-3-oxidanyl-propanoic acid
    42807 XBO 0 Mo7 O24 InChI=1S/7Mo.24O/q;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;2*+1;
    2*+2;
    NYHCXVHTJMRCCX-UHFFFAOYSA-N    		 O=[Mo]123(=O)O[Mo]4567O[Mo]89(=O)(=O)O[M
    o]%10%11(=O)(=O)O[Mo](=O)(=O)(O1)([O+]4%
    10)[O++]25[Mo]%12(=O)(=O)(O3)O[Mo](=O)(=
    O)(O8)([O+]6%12)[O++]79%11; O=[Mo]123(=O
    )O[Mo]45(=O)(=O)[O+2]16[Mo]7(=O)(=O)(O2)
    O[Mo]89(=O)(=O)[O+]7[Mo]612(O3)[O+]4[Mo]
    3(=O)(=O)([O+2]81[Mo](=O)(=O)(O3)(O9)O2)
    O5    		 HEPTAMOLYBDATE
    42808 XBP 20 C5 H12 O11 P2 InChI=1S/C5H12O11P2/c6-3(
    1-15-17(9,10)11)5(8)4(7)2
    -16-18(12,13)14/h3,5-6,8H
    ,1-2H2,(H2,9,10,11)(H2,12
    ,13,14)/t3-,5+/m1/s1;
    YAHZABJORDUQGO-WUJLRWPWSA-N    		 O[CH](CO[P](O)(O)=O)[CH](O)C(=O)CO[P](O)
    (O)=O; O=P(O)(O)OCC(=O)C(O)C(O)COP(=O)(O
    )O; C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)
    O; O[C@H](CO[P](O)(O)=O)[C@H](O)C(=O)CO[
    P](O)(O)=O; C([C@H]([C@@H](C(=O)COP(=O)(
    O)O)O)O)OP(=O)(O)O    		 XYLULOSE-1,5-BISPHOSPHATE
    42809 XBQ
    CHEMBL4471665    		 12 C29 H33 N5 O6 S InChI=1S/C29H33N5O6S/c1-3
    2(23-10-12-24(40-2)13-11-
    23)29(37)26(18-21-6-4-3-5
    -7-21)31-27(35)19-33-16-1
    7-34(20-28(33)36)41(38,39
    )25-14-8-22(30)9-15-25/h3
    -15,26H,16-20,30H2,1-2H3,
    (H,31,35)/t26-/m0/s1;
    REXBCEZWZOLFMN-SANMLTNESA-N    		 CN(c1ccc(cc1)OC)C(=O)[C@H](Cc2ccccc2)NC(
    =O)CN3CCN(CC3=O)S(=O)(=O)c4ccc(cc4)N; CO
    c1ccc(cc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O
    )CN3CCN(CC3=O)[S](=O)(=O)c4ccc(N)cc4; CN
    (c1ccc(cc1)OC)C(=O)C(Cc2ccccc2)NC(=O)CN3
    CCN(CC3=O)S(=O)(=O)c4ccc(cc4)N; COc1ccc(
    cc1)N(C)C(=O)[CH](Cc2ccccc2)NC(=O)CN3CCN
    (CC3=O)[S](=O)(=O)c4ccc(N)cc4; O=S(=O)(c
    1ccc(N)cc1)N1CC(=O)N(CC(=O)NC(Cc2ccccc2)
    C(=O)N(C)c2ccc(OC)cc2)CC1    		 Nalpha-{[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]acetyl}-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide
    42810 XBR
    ZINC000263620721    		 2 C20 H19 Cl N2 O2 InChI=1S/C20H19ClN2O2/c21
    -14-7-5-13(6-8-14)20-19-1
    6(9-11-23(20)12-10-18(24)
    25)15-3-1-2-4-17(15)22-19
    /h1-8,20,22H,9-12H2,(H,24
    ,25)/t20-/m1/s1;
    LVUWGHOKMIGPFO-HXUWFJFHSA-N    		 c1ccc2c(c1)c3c([nH]2)[C@H](N(CC3)CCC(=O)
    O)c4ccc(cc4)Cl; OC(=O)CCN1CCc2c([nH]c3cc
    ccc23)[CH]1c4ccc(Cl)cc4; c1ccc2c(c1)c3c(
    [nH]2)C(N(CC3)CCC(=O)O)c4ccc(cc4)Cl; OC(
    =O)CCN1CCc2c([nH]c3ccccc23)[C@H]1c4ccc(C
    l)cc4    		 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid
    42811 XBS
    CHEMBL4082603    		 2 C15 H13 B O4 InChI=1S/C15H13BO4/c17-15
    (18)13-3-1-2-12(10-13)5-4
    -11-6-8-14(9-7-11)16(19)2
    0/h1-10,19-20H,(H,17,18)/
    b5-4+;
    YDRUKHFGOZJRHC-SNAWJCMRSA-N    		 OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)cc1; B(
    c1ccc(cc1)/C=C/c2cccc(c2)C(=O)O)(O)O; OB
    (O)c1ccc(C=Cc2cccc(c2)C(O)=O)cc1; c2c(cc
    (\C=C\c1ccc(B(O)O)cc1)cc2)C(O)=O; B(c1cc
    c(cc1)C=Cc2cccc(c2)C(=O)O)(O)O    		 3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid
    42812 XBT
    ZINC000005922096    		 1 C7 H13 N S InChI=1S/C7H13NS/c1-3-6(2
    )7-8-4-5-9-7/h6H,3-5H2,1-
    2H3/t6-/m1/s1;
    SAWWKXMIPYUIBW-ZCFIWIBFSA-N    		 CC[C@@H](C)C1=NCCS1; CC[CH](C)C1=NCCS1;
    CCC(C)C1=NCCS1    		 2-[(1R)-1-methylpropyl]-4,5-dihydro-1,3-thiazole;
    2-sec-butyl-4,5-dihydrothiazole
    42813 XBU
    CHEMBL3753562
    ZINC000031158121    		 3 C19 H16 O7 InChI=1S/C19H16O7/c1-25-1
    8(24)19(10-11-2-6-13(20)7
    -3-11)15(16(22)17(23)26-1
    9)12-4-8-14(21)9-5-12/h2-
    9,20-22H,10H2,1H3/t19-/m1
    /s1;
    AEKPZNDJHWFONI-LJQANCHMSA-N    		 COC(=O)[C]1(Cc2ccc(O)cc2)OC(=O)C(=C1c3cc
    c(O)cc3)O; COC(=O)C1(C(=C(C(=O)O1)O)c2cc
    c(cc2)O)Cc3ccc(cc3)O; COC(=O)[C@]1(Cc2cc
    c(O)cc2)OC(=O)C(=C1c3ccc(O)cc3)O; COC(=O
    )[C@]1(C(=C(C(=O)O1)O)c2ccc(cc2)O)Cc3ccc
    (cc3)O    		 methyl (2~{R})-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate
    42814 XBV
    CHEMBL1221913
    ZINC000014210921    		 1 C24 H21 Cl F3 N5 O3 InChI=1S/C24H21ClF3N5O3/c
    25-14-4-7-21(29-10-14)31-
    24(36)17-12-32(13-20(27)2
    8)11-16(17)23(35)30-19-6-
    5-15(9-18(19)26)33-8-2-1-
    3-22(33)34/h1-10,16-17,20
    H,11-13H2,(H,30,35)(H,29,
    31,36)/t16-,17-/m0/s1;
    DVMCMTVFXINJGW-IRXDYDNUSA-N    		 FC(F)CN4CC(C(=O)Nc2ccc(N1C=CC=CC1=O)cc2F
    )C(C(=O)Nc3ncc(Cl)cc3)C4; FC(F)CN1C[C@@H
    ]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O
    )C(=O)Nc4ccc(Cl)cn4; c1cc(c(cc1N2C=CC=CC
    2=O)F)NC(=O)[C@H]3C[N@](C[C@@H]3C(=O)Nc4
    ccc(cn4)Cl)CC(F)F; FC(F)CN1C[CH]([CH](C1
    )C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4c
    cc(Cl)cn4; c1cc(c(cc1N2C=CC=CC2=O)F)NC(=
    O)C3CN(CC3C(=O)Nc4ccc(cn4)Cl)CC(F)F    		 (3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
    42815 XBW 2 C13 H12 N2 O InChI=1S/C13H12N2O/c16-13
    (12-8-4-5-9-14-12)15-10-1
    1-6-2-1-3-7-11/h1-9H,10H2
    ,(H,15,16);
    NNIFYECULHSHBH-UHFFFAOYSA-N    		 c1ccc(cc1)CNC(=O)c2ccccn2; O=C(NCc1ccccc
    1)c2ccccn2    		 ~{N}-(phenylmethyl)pyridine-2-carboxamide
    42816 XBX 2 C50 H89 N O16 InChI=1S/C50H89NO16/c1-6-
    8-10-11-12-13-14-15-16-17
    -18-19-20-26-43(55)51-36(
    5)41(54)33-40(53)25-22-21
    -24-39(52)27-34(3)28-42(6
    6-46(60)31-37(49(62)63)29
    -44(56)57)48(35(4)23-9-7-
    2)67-47(61)32-38(50(64)65
    )30-45(58)59/h34-42,48,52
    -54H,6-33H2,1-5H3,(H,51,5
    5)(H,56,57)(H,58,59)(H,62
    ,63)(H,64,65);
    JETFIMCRGHHXJM-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H](C[C@
    @H](CCCC[C@H](C[C@H](C)C[C@@H]([C@@H]([C
    @H](C)CCCC)OC(=O)C[C@@H](CC(=O)O)C(=O)O)
    OC(=O)C[C@@H](CC(=O)O)C(=O)O)O)O)O; CCCC
    CCCCCCCCCCCC(=O)NC(C)C(CC(CCCCC(CC(C)CC(
    C(C(C)CCCC)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O
    )CC(CC(=O)O)C(=O)O)O)O)O; CCCCCCCCCCCCCC
    CC(=O)N[CH](C)[CH](O)C[CH](O)CCCC[CH](O)
    C[CH](C)C[CH](OC(=O)C[CH](CC(O)=O)C(O)=O
    )[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](C)
    CCCC; CCCCCCCCCCCCCCCC(=O)N[C@H](C)[C@H]
    (O)C[C@H](O)CCCC[C@H](O)C[C@@H](C)C[C@H]
    (OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](OC(
    =O)C[C@H](CC(O)=O)C(O)=O)[C@@H](C)CCCC    		 (2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexadecanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid
    42817 XBY 1 C20 H20 F3 N3 O2 InChI=1S/C20H20F3N3O2/c1-
    11-8-17(26-28-11)13(3)25-
    19(27)18-12(2)15(10-24-18
    )9-14-4-6-16(7-5-14)20(21
    ,22)23/h4-8,10,13,24H,9H2
    ,1-3H3,(H,25,27)/t13-/m1/
    s1;
    GROSLFWKUCPUQW-CYBMUJFWSA-N    		 C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F
    )F)c1C)c3cc(C)on3; Cc1cc(no1)C(C)NC(=O)c
    2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F)F)C; C[CH]
    (NC(=O)c1[nH]cc(Cc2ccc(cc2)C(F)(F)F)c1C)
    c3cc(C)on3; c3cc(Cc2c(c(C(NC(c1cc(C)on1)
    C)=O)nc2)C)ccc3C(F)(F)F; Cc1cc(no1)[C@@H
    ](C)NC(=O)c2c(c(c[nH]2)Cc3ccc(cc3)C(F)(F
    )F)C    		 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide
    42818 XBZ
    CHEMBL1797280
    ZINC000001692473    		 2 C9 H12 InChI=1S/C9H12/c1-7-4-5-8
    (2)9(3)6-7/h4-6H,1-3H3;
    GWHJZXXIDMPWGX-UHFFFAOYSA-N    		 Cc1ccc(c(c1)C)C; Cc1ccc(C)c(C)c1; c1c(cc
    c(c1C)C)C    		 1,2,4-trimethylbenzene
    42819 XC 0 C9 H16 N3 O7 P InChI=1S/C9H16N3O7P/c10-7
    -1-2-12(9(14)11-7)8-3-5(1
    3)6(19-8)4-18-20(15,16)17
    /h5-6,8,13H,1-4H2,(H2,10,
    11,14)(H2,15,16,17)/t5-,6
    -,8-/m1/s1;
    RARHVLRQJXIMCB-ATRFCDNQSA-N    		 NC1=NC(=O)N(CC1)[C@H]2C[C@@H](O)[C@@H](C
    O[P](O)(O)=O)O2; C1CN(C(=O)N=C1N)[C@H]2C
    [C@H]([C@H](O2)COP(=O)(O)O)O; NC1=NC(=O)
    N(CC1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
    ; C1CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)
    O    		 [(2~{R},3~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-4,5-dihydropyrimidin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    42820 XC0
    ZINC000001570971    		 0 C8 H17 N O2 InChI=1S/C8H17NO2/c1-2-3-
    4-5-6-7(9)8(10)11/h7H,2-6
    ,9H2,1H3,(H,10,11)/t7-/m0
    /s1;
    AKVBCGQVQXPRLD-ZETCQYMHSA-N    		 CCCCCCC(C(=O)O)N; CCCCCC[CH](N)C(O)=O; N
    C(CCCCCC)C(=O)O; CCCCCC[C@H](N)C(O)=O; C
    CCCCC[C@@H](C(=O)O)N    		 (2S)-2-aminooctanoic acid
    42821 XC1
    CHEMBL4757181    		 1 C17 H25 Cl2 N3 O5 S InChI=1S/C17H25Cl2N3O5S/c
    1-4-6-14(16(23)21-25)20-1
    7(24)15(10(3)5-2)22-28(26
    ,27)13-8-11(18)7-12(19)9-
    13/h7-10,14-15,22,25H,4-6
    H2,1-3H3,(H,20,24)(H,21,2
    3)/t10-,14-,15-/m0/s1;
    VNYSFABAYGTWDO-LKTVYLICSA-N    		 CCC[C@@H](C(=O)NO)NC(=O)[C@H]([C@@H](C)C
    C)NS(=O)(=O)c1cc(cc(c1)Cl)Cl; CCC[C@H](N
    C(=O)[C@@H](N[S](=O)(=O)c1cc(Cl)cc(Cl)c1
    )[C@@H](C)CC)C(=O)NO; CCC[CH](NC(=O)[CH]
    (N[S](=O)(=O)c1cc(Cl)cc(Cl)c1)[CH](C)CC)
    C(=O)NO; C(C(CC)C)(C(=O)NC(C(=O)NO)CCC)N
    S(c1cc(cc(c1)Cl)Cl)(=O)=O; CCCC(C(=O)NO)
    NC(=O)C(C(C)CC)NS(=O)(=O)c1cc(cc(c1)Cl)C
    l    		 N-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide
    42822 XC2
    ZINC000009132740    		 2 C27 H28 N2 O4 S InChI=1S/C27H28N2O4S/c30-
    25-22(15-28-10-12-33-13-1
    1-28)21(14-19-6-3-5-17-4-
    1-2-7-20(17)19)24(18-8-9-
    18)26-29(25)23(16-34-26)2
    7(31)32/h1-7,18,23H,8-16H
    2,(H,31,32)/t23-/m0/s1;
    QFNHKTSOHATKEL-QHCPKHFHSA-N    		 c1ccc2c(c1)cccc2CC3=C(C(=O)N4[C@@H](CSC4
    =C3C5CC5)C(=O)O)CN6CCOCC6; O=C2C(=C(C(=C
    1SCC(N12)C(=O)O)C3CC3)Cc5c4ccccc4ccc5)CN
    6CCOCC6; c1ccc2c(c1)cccc2CC3=C(C(=O)N4C(
    CSC4=C3C5CC5)C(=O)O)CN6CCOCC6; OC(=O)[CH
    ]1CSC2=C(C3CC3)C(=C(CN4CCOCC4)C(=O)N12)C
    c5cccc6ccccc56; OC(=O)[C@@H]1CSC2=C(C3CC
    3)C(=C(CN4CCOCC4)C(=O)N12)Cc5cccc6ccccc5
    6    		 (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID
    42823 XC3 2 C11 H21 B N3 O6 InChI=1S/C11H21BN3O6/c1-7
    (13)9(16)15-5-8(3-2-4-12(
    19,20)21)11(14,6-15)10(17
    )18/h2,4,7-8,19-21H,3,5-6
    ,13-14H2,1H3,(H,17,18)/q+
    1/b4-2+/t7-,8-,11-/m0/s1;
    JFMLTOXMMAUHPB-JXWNCEHVSA-N    		 [B+](C=CCC1CN(CC1(C(=O)O)N)C(=O)C(C)N)(O
    )(O)O; C[CH](N)C(=O)N1C[CH](CC=C[B+](O)(
    O)O)[C](N)(C1)C(O)=O; [B+](/C=C/C[C@H]1C
    N(C[C@]1(C(=O)O)N)C(=O)[C@H](C)N)(O)(O)O
    ; C[C@H](N)C(=O)N1C[C@H](C/C=C/[B+](O)(O
    )O)[C@@](N)(C1)C(O)=O    		 [(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium
    42824 XC4
    CHEMBL497141
    ZINC000049888654    		 1 C15 H10 N4 O2 InChI=1S/C15H10N4O2/c20-1
    5(11-5-6-12-10(9-11)7-8-1
    6-12)21-19-14-4-2-1-3-13(
    14)17-18-19/h1-9,16H;
    YPFWNRLSYPAVJB-UHFFFAOYSA-N    		 c1ccc2c(c1)nnn2OC(=O)c3ccc4c(c3)cc[nH]4;
    O=C(On1nnc2ccccc12)c3ccc4[nH]ccc4c3; c2
    cc1nccc1cc2C(=O)On3c4c(nn3)cccc4    		 1-[(1H-indole-5-carbonyl)oxy]-1H-benzotriazole
    42825 XC5
    CHEMBL1162298
    ZINC000040955104    		 5 C10 H18 N3 O12 P3 InChI=1S/C10H18N3O12P3/c1
    1-8-1-2-13(10(15)12-8)9-3
    -6(14)7(24-9)4-23-26(16,1
    7)5-27(18,19)25-28(20,21)
    22/h1-2,6-7,9,14H,3-5H2,(
    H,16,17)(H,18,19)(H2,11,1
    2,15)(H2,20,21,22)/t6-,7+
    ,9+/m0/s1;
    YSCOIIOUWFAHFY-LKEWCRSYSA-N    		 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(CP(=O)(
    O)OP(=O)(O)O)O)O; NC1=NC(=O)N(C=C1)[CH]2
    C[CH](O)[CH](CO[P](O)(=O)C[P](O)(=O)O[P]
    (O)(O)=O)O2; C1[C@@H]([C@H](O[C@H]1N2C=C
    C(=NC2=O)N)COP(=O)(CP(=O)(O)OP(=O)(O)O)O
    )O; P(=O)(O)(CP(O)(OP(=O)(O)O)=O)OCC2C(C
    C(N1C=CC(=NC1=O)N)O2)O; NC1=NC(=O)N(C=C1
    )[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)C[P](
    O)(=O)O[P](O)(O)=O)O2    		 2'-deoxy-5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine
    42826 XC6 1 C20 H19 F N2 O6 S InChI=1S/C20H19FN2O6S/c1-
    10(29-11(2)24)14-4-3-5-15
    -17(19(20(25)26)23-18(14)
    15)12-6-7-13(16(21)8-12)9
    -30(22,27)28/h3-8,10,23H,
    9H2,1-2H3,(H,25,26)(H2,22
    ,27,28)/t10-/m0/s1;
    HNIPLDLCNCGOBM-JTQLQIEISA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS
    (=O)(=O)N)C(=O)O)OC(=O)C; CC(c1cccc2c1[n
    H]c(c2c3ccc(c(c3)F)CS(=O)(=O)N)C(=O)O)OC
    (=O)C; C[C@H](OC(C)=O)c1cccc2c1[nH]c(C(O
    )=O)c2c3ccc(C[S](N)(=O)=O)c(F)c3; C[CH](
    OC(C)=O)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[
    S](N)(=O)=O)c(F)c3    		 7-[(1~{S})-1-acetyloxyethyl]-3-[3-fluoranyl-4-(sulfamoylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    42827 XC7 2 C19 H19 F3 N6 O InChI=1S/C19H19F3N6O/c1-1
    0-13(8-24-15(10)17(29)27-
    11(2)16-25-9-26-28-16)18(
    5-6-18)12-3-4-14(23-7-12)
    19(20,21)22/h3-4,7-9,11,2
    4H,5-6H2,1-2H3,(H,27,29)(
    H,25,26,28)/t11-/m1/s1;
    JUBPRXDFKLPILK-LLVKDONJSA-N    		 Cc1c(c[nH]c1C(=O)NC(C)c2nc[nH]n2)C3(CC3)
    c4ccc(nc4)C(F)(F)F; C[CH](NC(=O)c1[nH]cc
    (c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4n[nH]cn
    4; Cc1c(c[nH]c1C(=O)N[C@H](C)c2nc[nH]n2)
    C3(CC3)c4ccc(nc4)C(F)(F)F; c1nc(C(F)(F)F
    )ccc1C2(CC2)c3cnc(c3C)C(=O)NC(c4ncnn4)C;
    C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc
    (nc3)C(F)(F)F)c4n[nH]cn4    		 3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
    42828 XC8 2 C21 H21 F4 N O6 InChI=1S/C21H21F4NO6/c1-1
    0(28)26-17-19(30)18(29)15
    (9-27)32-20(17)31-14-4-2-
    3-13(21(23,24)25)16(14)11
    -5-7-12(22)8-6-11/h2-8,15
    ,17-20,27,29-30H,9H2,1H3,
    (H,26,28)/t15-,17-,18+,19
    -,20-/m1/s1;
    HRLDWJXNEKTIOQ-XIKSMUEASA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O
    c2cccc(c2c3ccc(cc3)F)C(F)(F)F)CO)O)O; CC
    (=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc
    2cccc(c2c3ccc(F)cc3)C(F)(F)F; CC(=O)N[C@
    @H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
    c2cccc(c2c3ccc(F)cc3)C(F)(F)F; FC(F)(F)c
    1cccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)c1c1ccc
    (F)cc1; CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3cc
    c(cc3)F)C(F)(F)F)CO)O)O    		 4'-fluoro-6-(trifluoromethyl)[1,1'-biphenyl]-2-yl 2-acetamido-2-deoxy-beta-D-galactopyranoside
    42829 XC9
    CHEMBL790
    DB00878
    ZINC000014768621    		 2 C22 H30 Cl2 N10 InChI=1S/C22H30Cl2N10/c23
    -15-5-9-17(10-6-15)31-21(
    27)33-19(25)29-13-3-1-2-4
    -14-30-20(26)34-22(28)32-
    18-11-7-16(24)8-12-18/h5-
    12H,1-4,13-14H2,(H5,25,27
    ,29,31,33)(H5,26,28,30,32
    ,34);
    GHXZTYHSJHQHIJ-UHFFFAOYSA-N    		 [H]/N=C(\NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)C
    l)/N/C(=N\[H])/Nc2ccc(cc2)Cl; c1cc(ccc1N
    C(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(cc2
    )Cl)Cl; Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N
    )NC(=N)Nc2ccc(Cl)cc2)cc1    		 1-[6-[azanylidene-[[azanylidene-[[(4-chlorophenyl)amino]methyl]-$l^{4}-azanyl]methyl]-$l^{4}-azanyl]hexyl]-3-[~{N}-(4-chlorophenyl)carbamimidoyl]guanidine
    42830 XCA
    ZINC000118913120    		 1 C27 H42 O3 InChI=1S/C27H42O3/c1-17(6
    -5-7-18(2)25(29)30)22-10-
    11-23-21-9-8-19-16-20(28)
    12-14-26(19,3)24(21)13-15
    -27(22,23)4/h8,16-18,21-2
    4,28H,5-7,9-15H2,1-4H3,(H
    ,29,30)/t17-,18+,21+,22-,
    23+,24+,26+,27-/m1/s1;
    NIQOQQMAUFLELB-KMPPVSSLSA-N    		 C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2[
    C@@H]3CC=C4C=C(O)CC[C@]4(C)[C@H]3CC[C@]1
    2C; O=C(O)C(C)CCCC(C)C4CCC3C1C(C2(C(=CC1
    )C=C(O)CC2)C)CCC34C; CC(CCCC(C)C(=O)O)C1
    CCC2C1(CCC3C2CC=C4C3(CCC(=C4)O)C)C; C[C@
    H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@
    ]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)O)C
    )C; C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[
    CH]3CC=C4C=C(O)CC[C]4(C)[CH]3CC[C]12C    		 (8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid;
    (25S)-cholestenoic acid
    42831 XCB 1 C27 H25 Cl N2 O6 S InChI=1S/C27H25ClN2O6S/c1
    -15(36-27(33)17-8-6-16(13
    -29)7-9-17)20-4-3-5-21-23
    (25(26(31)32)30-24(20)21)
    18-10-11-19(22(28)12-18)1
    4-37(2,34)35/h3-12,15,30H
    ,13-14,29H2,1-2H3,(H,31,3
    2)/t15-/m0/s1;
    XWLZXMNTBNSDQV-HNNXBMFYSA-N    		 C[C@H](OC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c
    (C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4; C
    [C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS
    (=O)(=O)C)C(=O)O)OC(=O)c4ccc(cc4)CN; CC(
    c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O
    )C)C(=O)O)OC(=O)c4ccc(cc4)CN; C[CH](OC(=
    O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c
    4ccc(C[S](C)(=O)=O)c(Cl)c4    		 7-[(1~{S})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    42832 XCC 60 Fe4 Ni S4 InChI=1S/4Fe.Ni.4S;
    QGLWBXDZIHZONR-UHFFFAOYSA-N    		 [Fe]S[Fe]S[Fe]S[Fe]S[Ni]; S1[Fe]2[S]([Fe
    ]3[S]2[Fe]1[S]3[Ni])[Fe]; S1[Fe]2[S@@]([
    Fe]3[S@@]2[Fe]1[S@]3[Ni])[Fe]    		 FE(4)-NI(1)-S(4) CLUSTER;
    C CLUSTER
    42833 XCD 4 C21 H19 F3 N4 O2 InChI=1S/C21H19F3N4O2/c1-
    10-6-17(28-30-10)12(3)27-
    20(29)19-11(2)15(8-26-19)
    16-9-25-18-7-13(21(22,23)
    24)4-5-14(16)18/h4-9,12,2
    5-26H,1-3H3,(H,27,29)/t12
    -/m1/s1;
    KJKYDILZECXCBA-GFCCVEGCSA-N    		 C[CH](NC(=O)c1[nH]cc(c1C)c2c[nH]c3cc(ccc
    23)C(F)(F)F)c4cc(C)on4; Cc1cc(no1)C(C)NC
    (=O)c2c(c(c[nH]2)c3c[nH]c4c3ccc(c4)C(F)(
    F)F)C; Cc1cc(no1)[C@@H](C)NC(=O)c2c(c(c[
    nH]2)c3c[nH]c4c3ccc(c4)C(F)(F)F)C; C[C@@
    H](NC(=O)c1[nH]cc(c1C)c2c[nH]c3cc(ccc23)
    C(F)(F)F)c4cc(C)on4; Cc4cc(C(NC(c3c(c(c1
    c2c(nc1)cc(cc2)C(F)(F)F)cn3)C)=O)C)no4    		 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide
    42834 XCE 6 C23 H22 Cl2 N6 O2 InChI=1S/C23H22Cl2N6O2/c1
    -14(19-13-31-11-5-10-26-2
    3(31)30-19)27-21(32)17(9-
    8-15-6-3-2-4-7-15)29-22(3
    3)18-12-16(24)20(25)28-18
    /h2-7,10-14,17,28H,8-9H2,
    1H3,(H,27,32)(H,29,33)/t1
    4-,17-/m0/s1;
    POPZNPXIRUPCOF-YOEHRIQHSA-N    		 CC(c1cn2cccnc2n1)NC(=O)C(CCc3ccccc3)NC(=
    O)c4cc(c([nH]4)Cl)Cl; C[C@H](NC(=O)[C@H]
    (CCc1ccccc1)NC(=O)c2[nH]c(Cl)c(Cl)c2)c3c
    n4cccnc4n3; Clc1cc([NH]c1Cl)C(=O)NC(CCc1
    ccccc1)C(=O)NC(C)c1cn2cccnc2n1; C[C@@H](
    c1cn2cccnc2n1)NC(=O)[C@H](CCc3ccccc3)NC(
    =O)c4cc(c([nH]4)Cl)Cl; C[CH](NC(=O)[CH](
    CCc1ccccc1)NC(=O)c2[nH]c(Cl)c(Cl)c2)c3cn
    4cccnc4n3    		 ~{N}-[(2~{S})-1-[[(1~{S})-1-(8~{a}~{H}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{H}-pyrrole-2-carboxamide
    42835 XCF
    CHEMBL1236788
    DB08741
    ZINC000003612862    		 5 C19 H22 N4 O3 InChI=1S/C19H22N4O3/c1-24
    -15-8-11(7-12-9-22-19(21)
    23-18(12)20)13-5-6-14(10-
    3-4-10)26-16(13)17(15)25-
    2/h5-6,8-10,14H,3-4,7H2,1
    -2H3,(H4,20,21,22,23)/t14
    -/m0/s1;
    HWJPWWYTGBZDEG-AWEZNQCLSA-N    		 COc1cc(Cc2cnc(N)nc2N)c3C=C[CH](Oc3c1OC)C
    4CC4; COc1cc(Cc2cnc(N)nc2N)c3C=C[C@H](Oc
    3c1OC)C4CC4; n1cc(c(nc1N)N)Cc3cc(OC)c(OC
    )c2OC(C=Cc23)C4CC4; COc1cc(c2c(c1OC)OC(C
    =C2)C3CC3)Cc4cnc(nc4N)N; COc1cc(c2c(c1OC
    )O[C@@H](C=C2)C3CC3)Cc4cnc(nc4N)N    		 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine
    42836 XCG
    CHEMBL151697
    ZINC000000017887    		 10 C11 H8 N2 O InChI=1S/C11H8N2O/c1-2-4-
    9-8(3-1)7-10(14-9)11-12-5
    -6-13-11/h1-7H,(H,12,13);
    VBFQIUOSXHUWCT-UHFFFAOYSA-N    		 n1ccnc1c3oc2ccccc2c3; c1ccc2c(c1)cc(o2)c
    3[nH]ccn3; [nH]1ccnc1c2oc3ccccc3c2    		 2-(2-BENZOFURANYL)-2-IMIDAZOLINE
    42837 XCH
    CHEMBL1526649
    ZINC000004148260    		 2 C11 H14 Cl N O3 InChI=1S/C11H14ClNO3/c1-8
    -7-9(12)4-5-10(8)16-6-2-3
    -11(14)13-15/h4-5,7,15H,2
    -3,6H2,1H3,(H,13,14);
    JHSXDAWGLCZYSM-UHFFFAOYSA-N    		 Cc1cc(Cl)ccc1OCCCC(=O)NO; Cc1cc(ccc1OCCC
    C(=O)NO)Cl; Clc1ccc(c(c1)C)OCCCC(NO)=O    		 Droxinostat;
    4-(4-chloro-2-methylphenoxy)-N-hydroxybutanamide
    42838 XCI 0 C10 H15 N2 O6 P Se InChI=1S/C10H15N2O6PSe/c1
    -5-3-12(10(15)11-9(5)14)8
    -2-6(13)7(18-8)4-20-19(16
    )17/h3,6-8,13,16-17H,2,4H
    2,1H3,(H,11,14,15)/t6-,7+
    ,8+/m0/s1;
    HCHHJSSYSFJUHX-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C(O2)C[Se]P(O)O)O
    ; CC1=CN([C@H]2C[C@H](O)[C@@H](C[Se]P(O)
    O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H]
    2C[C@@H]([C@H](O2)C[Se]P(O)O)O; CC1=CN([
    CH]2C[CH](O)[CH](C[Se]P(O)O)O2)C(=O)NC1=
    O    		 [(2~{S},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylselanylphosphonous acid
    42839 XCJ
    ZINC000036708379    		 4 C17 H14 N4 O3 S3 InChI=1S/C17H14N4O3S3/c1-
    27(23,24)12-4-5-13-14(9-1
    2)26-16(19-13)20-15(22)8-
    11-10-25-17(18-11)21-6-2-
    3-7-21/h2-7,9-10H,8H2,1H3
    ,(H,19,20,22);
    KRKFVNMZGZWPHC-UHFFFAOYSA-N    		 CS(=O)(=O)c1ccc2c(c1)sc(n2)NC(=O)Cc3csc(
    n3)n4cccc4; CS(c1ccc2c(c1)sc(n2)NC(Cc3cs
    c(n3)n4cccc4)=O)(=O)=O; C[S](=O)(=O)c1cc
    c2nc(NC(=O)Cc3csc(n3)n4cccc4)sc2c1    		 N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetamide
    42840 XCK 2 C24 H36 N4 O4 S InChI=1S/C24H36N4O4S/c1-1
    6(2)12-20(22(30)27-18(14-
    25)13-17-10-11-26-21(17)2
    9)28-23(31)32-15-24(3,4)3
    3-19-8-6-5-7-9-19/h5-9,14
    ,16-18,20,25H,10-13,15H2,
    1-4H3,(H,26,29)(H,27,30)(
    H,28,31)/b25-14-/t17-,18-
    ,20-/m0/s1;
    ZIDTZUSIKUZLIR-WNPRXXRGSA-N    		 [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H
    ](CC(C)C)NC(=O)OCC(C)(C)Sc2ccccc2; CC(C)
    CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1C
    CNC1=O)C=N; CC(C)C[C@H](NC(=O)OCC(C)(C)S
    c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=
    N; CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)
    OCC(C)(C)Sc2ccccc2; CC(C)C[CH](NC(=O)OCC
    (C)(C)Sc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O
    )C=N    		 N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide
    42841 XCL
    ZINC000058638775    		 0 C11 H16 N3 O6 P InChI=1S/C11H16N3O6P/c12-
    10-3-4-14(11(16)13-10)8-2
    -1-7(9(15)5-8)6-20-21(17,
    18)19/h1-4,7-9,15H,5-6H2,
    (H2,12,13,16)(H2,17,18,19
    )/t7-,8-,9+/m0/s1;
    FKEUOBXNNLEVNG-XHNCKOQMSA-N    		 C1[C@H](C=C[C@H]([C@@H]1O)COP(=O)(O)O)N2
    C=CC(=NC2=O)N; NC1=NC(=O)N(C=C1)[CH]2C[C
    H](O)[CH](CO[P](O)(O)=O)C=C2; NC1=NC(=O)
    N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(O
    )=O)C=C2; C1C(C=CC(C1O)COP(=O)(O)O)N2C=C
    C(=NC2=O)N; O=C1N=C(C=CN1C2C=CC(COP(=O)(
    O)O)C(O)C2)N    		 [(1S,4R,6R)-6-HYDROXY-4-(CYTOSIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
    42842 XCM 2 C21 H22 F3 N5 O InChI=1S/C21H22F3N5O/c1-1
    1-8-16(29-28-11)13(3)27-1
    9(30)18-12(2)15(10-26-18)
    20(6-7-20)14-4-5-17(25-9-
    14)21(22,23)24/h4-5,8-10,
    13,26H,6-7H2,1-3H3,(H,27,
    30)(H,28,29)/t13-/m1/s1;
    YRNNMQCLHYNIHR-CYBMUJFWSA-N    		 C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc
    3)C(F)(F)F)c4cc(C)[nH]n4; C[C@@H](NC(=O)
    c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c
    4cc(C)[nH]n4; Cc1cc(n[nH]1)C(C)NC(=O)c2c
    (c(c[nH]2)C3(CC3)c4ccc(nc4)C(F)(F)F)C; C
    c1cc(n[nH]1)[C@@H](C)NC(=O)c2c(c(c[nH]2)
    C3(CC3)c4ccc(nc4)C(F)(F)F)C; Cc4nnc(C(C)
    NC(c1c(c(cn1)C2(CC2)c3ccc(C(F)(F)F)nc3)C
    )=O)c4    		 3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
    42843 XCN 0 C4 H6 N2 O2 S InChI=1S/C4H6N2O2S/c5-2-9
    -1-3(6)4(7)8/h3H,1,6H2,(H
    ,7,8)/t3-/m0/s1;
    SZWQJLWRBFBNHI-VKHMYHEASA-N    		 C(C(C(=O)O)N)SC#N; C([C@@H](C(=O)O)N)SC#
    N; N[C@@H](CSC#N)C(O)=O; N[CH](CSC#N)C(O
    )=O; O=C(O)C(N)CSC#N    		 S-cyano-L-cysteine
    42844 XCO 4 Co O39 Si W11 InChI=1S/Co.O4Si.H2O.34O.
    11W/c;1-5(2,3)4;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;/h;;1H2;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;/q;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;+1/p-1;
    AGTAPVYOSBZRQH-UHFFFAOYSA-M    		 O.O=[W]1234O[Co]567O[W]89(O1)O[W]%10%11(
    =O)(O2)O[W]%12%13%14(=O)O[W]%15%16(=O)(O
    8)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[
    W]%21%22(=O)(O3)O[W]%23%24(=O)(O%19)O[W]
    (=O)(O%17)(O%15)(O%12)[O]%16%18[Si@]([O]
    479)([O]%20%21%23)[O]%10%13[W](=O)(O%11)
    (O%22)(O%24)O%14; O.O=[W]1234O[Co]567O[W
    ]89(O1)O[W]%10%11(=O)(O2)O[W]%12%13%14(=
    O)O[W]%15%16(=O)(O8)O[W]%17%18(=O)(O5)O[
    W]%19%20(=O)(O6)O[W]%21%22(=O)(O3)O[W]%2
    3%24(=O)(O%19)O[W](=O)(O%17)(O%15)(O%12)
    [O]%16%18[Si]([O]479)([O]%20%21%23)[O]%1
    0%13[W](=O)(O%11)(O%22)(O%24)O%14; O=[W]
    1234O[Co]567O18[Si]91O%10%11[W]%12%13(=O
    )(O5)O[W]5%14(=O)(O6)O96[W]9%15(=O)(O5)O
    [W]%105(=O)(O%12)O[W]%11(=O)(O2)(O%13)O[
    W]2%10(=O)(O5)O11[W]5(=O)(O3)(O2)O[W]1(=
    O)(O9)(O%10)O[W]6(=O)(O%14)(O%15)O[W]8(O
    7)(O4)(O5)[O]; O=[W]1234O[Co]567O18[Si@]
    91O%10%11[W]%12%13(=O)(O5)O[W]5%14(=O)(O
    6)O96[W]9%15(=O)(O5)O[W]%105(=O)(O%12)O[
    W]%11(=O)(O2)(O%13)O[W]2%10(=O)(O5)O11[W
    ]5(=O)(O3)(O2)O[W]1(=O)(O9)(O%10)O[W]6(=
    O)(O%14)(O%15)O[W]8(O7)(O4)(O5)[O]    		 Co-substituted beta-Keggin
    42845 XCP
    ZINC000001558055    		 0 C6 H11 N O2 InChI=1S/C6H11NO2/c7-5-3-
    1-2-4(5)6(8)9/h4-5H,1-3,7
    H2,(H,8,9)/t4-,5-/m0/s1;
    JWYOAMOZLZXDER-WHFBIAKZSA-N    		 N[C@H]1CCC[C@@H]1C(O)=O; O=C(O)C1CCCC1N;
    N[CH]1CCC[CH]1C(O)=O; C1C[C@@H]([C@H](C
    1)N)C(=O)O; C1CC(C(C1)N)C(=O)O    		 (1S,2S)-2-aminocyclopentanecarboxylic acid
    42846 XCQ 1 C23 H25 Cl N2 O6 S InChI=1S/C23H25ClN2O6S/c1
    -13(32-19(27)7-4-10-25)16
    -5-3-6-17-20(22(23(28)29)
    26-21(16)17)14-8-9-15(18(
    24)11-14)12-33(2,30)31/h3
    ,5-6,8-9,11,13,26H,4,7,10
    ,12,25H2,1-2H3,(H,28,29)/
    t13-/m0/s1;
    QNIDRAFJPWMZBO-ZDUSSCGKSA-N    		 C[CH](OC(=O)CCCN)c1cccc2c1[nH]c(C(O)=O)c
    2c3ccc(C[S](C)(=O)=O)c(Cl)c3; CC(c1cccc2
    c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O
    )O)OC(=O)CCCN; C[C@@H](c1cccc2c1[nH]c(c2
    c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)OC(=O)C
    CCN; C[C@H](OC(=O)CCCN)c1cccc2c1[nH]c(C(
    O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3    		 7-[(1~{S})-1-(4-azanylbutanoyloxy)ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    42847 XCR
    ZINC000058638846    		 0 C11 H16 N3 O6 P InChI=1S/C11H16N3O6P/c12-
    10-3-4-14(11(16)13-10)8-2
    -1-7(9(15)5-8)6-20-21(17,
    18)19/h1-4,7-9,15H,5-6H2,
    (H2,12,13,16)(H2,17,18,19
    )/t7-,8-,9+/m1/s1;
    FKEUOBXNNLEVNG-HLTSFMKQSA-N    		 C1[C@@H](C=C[C@@H]([C@H]1O)COP(=O)(O)O)N
    2C=CC(=NC2=O)N; NC1=NC(=O)N(C=C1)[CH]2C[
    CH](O)[CH](CO[P](O)(O)=O)C=C2; C1C(C=CC(
    C1O)COP(=O)(O)O)N2C=CC(=NC2=O)N; NC1=NC(
    =O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)
    (O)=O)C=C2    		 [(1R,4S,6S)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
    42848 XCS
    ZINC000058639167    		 0 C14 H18 N3 O7 P InChI=1S/C14H18N3O7P/c1-6
    -2-7(12-8(3-6)13(15)17-14
    (19)16-12)10-4-9(18)11(24
    -10)5-23-25(20,21)22/h2-3
    ,9-11,18H,4-5H2,1H3,(H2,2
    0,21,22)(H3,15,16,17,19)/
    t9-,10+,11+/m0/s1;
    LWUTWCSYDSLCGB-HBNTYKKESA-N    		 Cc1cc(c2c(c1)C(=NC(=O)N2)N)C3CC(C(O3)COP
    (=O)(O)O)O; Cc1cc([CH]2C[CH](O)[CH](CO[P
    ](O)(O)=O)O2)c3NC(=O)N=C(N)c3c1; O=C2N=C
    (N)c1cc(cc(c1N2)C3OC(COP(=O)(O)O)C(O)C3)
    C; Cc1cc(c2c(c1)C(=NC(=O)N2)N)[C@H]3C[C@
    @H]([C@H](O3)COP(=O)(O)O)O; Cc1cc([C@H]2
    C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)c3NC(=O
    )N=C(N)c3c1    		 (1R)-1-(4-AMINO-6-METHYL-2-OXO-1,2-DIHYDROQUINAZOLIN-8-YL)-1,4-ANHYDRO-2-DEOXY-5-O-PHOSPHONO-D-ERYTHRO-PENTITOL
    42849 XCT
    ZINC000058638847    		 0 C10 H16 N3 O7 P InChI=1S/C10H16N3O7P/c11-
    8-3-4-13(10(15)12-8)9-2-1
    -6(14)7(20-9)5-19-21(16,1
    7)18/h3-4,6-7,9,14H,1-2,5
    H2,(H2,11,12,15)(H2,16,17
    ,18)/t6-,7+,9+/m0/s1;
    ZOFWVGAMLXMFAU-LKEWCRSYSA-N    		 C1CC(OC(C1O)COP(=O)(O)O)N2C=CC(=NC2=O)N;
    NC1=NC(=O)N(C=C1)[CH]2CC[CH](O)[CH](CO[
    P](O)(O)=O)O2; O=C1N=C(N)C=CN1C2OC(C(O)C
    C2)COP(=O)(O)O; C1C[C@@H](O[C@@H]([C@H]1
    O)COP(=O)(O)O)N2C=CC(=NC2=O)N; NC1=NC(=O
    )N(C=C1)[C@H]2CC[C@H](O)[C@@H](CO[P](O)(
    O)=O)O2    		 4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)PYRIMIDIN-2(1H)-ONE;
    2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL CYTOSINE
    42850 XCU 1 Cu O39 P W11 InChI=1S/Cu.O4P.35O.11W/c
    ;1-5(2,3)4;;;;;;;;;;;;;;;
    ;;;;;;;;;;;;;;;;;;;;;;;;;
    ;;;;;;;
    VTFKPIUMCMADIJ-UHFFFAOYSA-N    		 O=[W]1234O[Cu]56O[W]78(=O)(O1)O2P91=O2%1
    0[W]%11%12(=O)(O5)O[W]5%13(=O)(O6)O96[W]
    9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8(=O)(O
    3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102(=O)(O%
    12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O2)(O8)O
    7; O=[W]1234O[Cu]56O[W]78(=O)(O1)O2[P@]9
    1=O2%10[W]%11%12(=O)(O5)O[W]5%13(=O)(O6)
    O96[W]9(=O)(O7)(O5)O[W]57(=O)(O8)O11[W]8
    (=O)(O3)(O5)O[W]2(=O)(O4)(O%11)O[W]%102(
    =O)(O%12)O[W]6(=O)(O%13)(O9)O[W]1(=O)(O2
    )(O8)O7; O=[W]123O[Cu]45O[W]67(=O)O[W]89
    (=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(
    =O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W
    ]%18(=O)(O5)(O[P](=[O]8%10)([O]%12%15%16
    )[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)(
    O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)O
    3)O%14; O=[W]123O[Cu@]45O[W]67(=O)O[W]89
    (=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(
    =O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W
    ]%18(=O)(O5)(O[P@](=[O]8%10)([O]%12%15%1
    6)[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)
    (O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)
    O3)O%14    		 Cu-substituted alpha-Keggin
    42851 XCV 2 C21 H19 F3 N6 O InChI=1S/C21H19F3N6O/c1-1
    1-15(20(5-6-20)13-3-4-17(
    26-9-13)21(22,23)24)10-27
    -18(11)19(31)28-12(2)16-7
    -14(8-25)29-30-16/h3-4,7,
    9-10,12,27H,5-6H2,1-2H3,(
    H,28,31)(H,29,30)/t12-/m1
    /s1;
    POQZTSJDTKESSW-GFCCVEGCSA-N    		 C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(
    nc3)C(F)(F)F)c4cc([nH]n4)C#N; C[CH](NC(=
    O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F
    )c4cc([nH]n4)C#N; Cc1c(c[nH]c1C(=O)N[C@H
    ](C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F
    )(F)F; c1(nnc(c1)C(NC(c2c(c(cn2)C4(c3cnc
    (cc3)C(F)(F)F)CC4)C)=O)C)C#N; Cc1c(c[nH]
    c1C(=O)NC(C)c2cc([nH]n2)C#N)C3(CC3)c4ccc
    (nc4)C(F)(F)F    		 N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
    42852 XCW 1 C23 H26 Cl2 N4 O4 InChI=1S/C23H26Cl2N4O4/c1
    -29-17-9-5-6-10-18(17)33-
    12-16(23(29)32)27-22(31)1
    9(13-7-3-2-4-8-13)28-21(3
    0)15-11-14(24)20(25)26-15
    /h5-6,9-11,13,16,19,26H,2
    -4,7-8,12H2,1H3,(H,27,31)
    (H,28,30)/t16-,19-/m0/s1;
    KNGGBVKZAMTVPS-LPHOPBHVSA-N    		 CN1c2ccccc2OCC(C1=O)NC(=O)C(C3CCCCC3)NC(
    =O)c4cc(c([nH]4)Cl)Cl; Clc1cc([NH]c1Cl)C
    (=O)NC(C1CCCCC1)C(=O)NC1COc2ccccc2N(C)C1
    =O; CN1C(=O)[CH](COc2ccccc12)NC(=O)[CH](
    NC(=O)c3[nH]c(Cl)c(Cl)c3)C4CCCCC4; CN1C(
    =O)[C@H](COc2ccccc12)NC(=O)[C@@H](NC(=O)
    c3[nH]c(Cl)c(Cl)c3)C4CCCCC4; CN1c2ccccc2
    OC[C@@H](C1=O)NC(=O)[C@H](C3CCCCC3)NC(=O
    )c4cc(c([nH]4)Cl)Cl    		 4,5-dichloro-N-[(1S)-1-cyclohexyl-2-{[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1H-pyrrole-2-carboxamide
    42853 XCX
    CHEMBL477312
    ZINC000044431001    		 1 C26 H34 N2 O4 InChI=1S/C26H34N2O4/c1-4-
    5-6-7-10-18-28(25-27-22-1
    1-8-9-12-23(22)31-25)19-1
    7-20-13-15-21(16-14-20)32
    -26(2,3)24(29)30/h8-9,11-
    16H,4-7,10,17-19H2,1-3H3,
    (H,29,30);
    MMVUCPZZXMPIPE-UHFFFAOYSA-N    		 O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCC
    CCCC)(C)C; CCCCCCCN(CCc1ccc(cc1)OC(C)(C)
    C(=O)O)c2nc3ccccc3o2; CCCCCCCN(CCc1ccc(O
    C(C)(C)C(O)=O)cc1)c2oc3ccccc3n2    		 2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylpropanoic acid
    42854 XCY
    ZINC000058655553    		 0 C17 H23 N4 O7 P InChI=1S/C17H23N4O7P/c18-
    8-11-1-3-12(4-2-11)9-19-1
    5-5-6-21(17(23)20-15)16-7
    -13(22)14(28-16)10-27-29(
    24,25)26/h1-6,13-14,16,22
    H,7-10,18H2,(H,19,20,23)(
    H2,24,25,26)/t13-,14+,16+
    /m0/s1;
    ATPQGDDDWMERDD-SQWLQELKSA-N    		 NCc1ccc(CNC2=NC(=O)N(C=C2)[C@H]3C[C@H](O
    )[C@@H](CO[P](O)(O)=O)O3)cc1; c1cc(ccc1C
    N)CNC2=NC(=O)N(C=C2)C3CC(C(O3)COP(=O)(O)
    O)O; c1cc(ccc1CN)CNC2=NC(=O)N(C=C2)[C@H]
    3C[C@@H]([C@H](O3)COP(=O)(O)O)O; NCc1ccc
    (CNC2=NC(=O)N(C=C2)[CH]3C[CH](O)[CH](CO[
    P](O)(O)=O)O3)cc1; O=C2N=C(NCc1ccc(cc1)C
    N)C=CN2C3OC(C(O)C3)COP(=O)(O)O    		 {5-[4-{[4-(AMINOMETHYL)BENZYL]AMINO}-2-OXOPYRIMIDIN-1(2H)- YL]-3-HYDROXYTETRAHYDROFURAN-2-YL}METHYL DIHYDROGEN PHOSPHATE
    42855 XCZ
    ZINC000039053917    		 2 C5 H7 N3 O2 S InChI=1S/C5H7N3O2S/c1-4-2
    -3-7-5(8-4)11(6,9)10/h2-3
    H,1H3,(H2,6,9,10);
    WXLNVTKRXIXEJI-UHFFFAOYSA-N    		 Cc1ccnc(n1)[S](N)(=O)=O; Cc1ccnc(n1)S(=O
    )(=O)N    		 1.7.6 4-methylpyrimidine-2-sulfonamide
    42856 XD1
    ZINC000103561120    		 1 C8 H14 N2 O3 S InChI=1S/C8H14N2O3S/c1-8(
    2)5(7(12)13)10-6(14-8)4(9
    )3-11/h3-6,10H,9H2,1-2H3,
    (H,12,13)/t4-,5+,6-/m1/s1;
    SVTWYXMNISTMAS-NGJCXOISSA-N    		 CC1([C@@H](N[C@H](S1)[C@@H](C=O)N)C(=O)O
    )C; O=C(O)C1NC(SC1(C)C)C(N)C=O; CC1(C(NC
    (S1)C(C=O)N)C(=O)O)C; CC1(C)S[CH](N[CH]1
    C(O)=O)[CH](N)C=O; CC1(C)S[C@@H](N[C@H]1
    C(O)=O)[C@H](N)C=O    		 (2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    6-aminopenicillian, bound form
    42857 XD2
    ZINC000103561128    		 1 C18 H20 N6 O5 S2 InChI=1S/C18H20N6O5S2/c1-
    24-18(21-22-23-24)31-9-11
    -8-30-16(20-13(11)17(28)2
    9)12(7-25)19-15(27)14(26)
    10-5-3-2-4-6-10/h2-7,12,1
    4,16,20,26H,8-9H2,1H3,(H,
    19,27)(H,28,29)/t12-,14-,
    16-/m1/s1;
    CTWPBVTUYYLUGC-XNRPHZJLSA-N    		 Cn1nnnc1SCC2=C(N[C@H](SC2)[C@H](NC(=O)[C
    @H](O)c3ccccc3)C=O)C(O)=O; Cn1c(nnn1)SCC
    2=C(NC(SC2)C(C=O)NC(=O)C(c3ccccc3)O)C(=O
    )O; O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2)
    C(=O)O)CSc3nnnn3C; Cn1nnnc1SCC2=C(N[CH](
    SC2)[CH](NC(=O)[CH](O)c3ccccc3)C=O)C(O)=
    O; Cn1c(nnn1)SCC2=C(N[C@H](SC2)[C@@H](C=
    O)NC(=O)[C@@H](c3ccccc3)O)C(=O)O    		 (2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
    Cefamandole, bound form
    42858 XD4 1 C18 H25 N O2 InChI=1S/C18H25NO2/c1-11-
    9-12(5-6-14(11)19)16(20)2
    1-15-10-13-7-8-18(15,4)17
    (13,2)3/h5-6,9,13,15H,7-8
    ,10,19H2,1-4H3/t13-,15-,1
    8+/m1/s1;
    GKVIGQZAEPCDNT-SIIHOXLZSA-N    		 Cc1cc(ccc1N)C(=O)O[C@@H]2C[C@H]3CC[C@@]2
    (C3(C)C)C; Cc1cc(ccc1N)C(=O)OC2CC3CCC2(C
    3(C)C)C; Cc1cc(ccc1N)C(=O)O[C@@H]2C[C@H]
    3CC[C@]2(C)C3(C)C; Cc1cc(ccc1N)C(=O)O[CH
    ]2C[CH]3CC[C]2(C)C3(C)C    		 [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-azanyl-3-methyl-benzoate
    42859 XD5 2 C14 H17 N O2 InChI=1S/C14H17NO2/c15-12
    -5-3-10(4-6-12)14(16)17-1
    3-8-9-1-2-11(13)7-9/h3-6,
    9,11,13H,1-2,7-8,15H2/t9-
    ,11+,13-/m0/s1;
    GVFBCMCEUNYYSX-NDMJEZRESA-N    		 c1cc(ccc1C(=O)O[C@H]2C[C@H]3CC[C@@H]2C3)
    N; Nc1ccc(cc1)C(=O)O[CH]2C[CH]3CC[CH]2C3
    ; c1cc(ccc1C(=O)OC2CC3CCC2C3)N; Nc1ccc(c
    c1)C(=O)O[C@H]2C[C@H]3CC[C@@H]2C3    		 [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 4-azanylbenzoate
    42860 XD6
    ZINC000058639168    		 1 C18 H19 Cl O6 InChI=1S/C18H19ClO6/c19-1
    7-13-8-12(21)6-2-1-4-11(1
    0-20)5-3-7-25-18(24)16(13
    )14(22)9-15(17)23/h5,9-10
    ,22-23H,1-4,6-8H2/b11-5-;
    XRPZFFJMSSNWNE-WZUFQYTHSA-N    		 c1c(c2c(c(c1O)Cl)CC(=O)CCCCC(=CCCOC2=O)C
    =O)O; Oc1cc(O)c2C(=O)OCC/C=C(/CCCCC(=O)C
    c2c1Cl)C=O; Oc1cc(O)c2C(=O)OCCC=C(CCCCC(
    =O)Cc2c1Cl)C=O; c1c(c2c(c(c1O)Cl)CC(=O)C
    CCC/C(=C/CCOC2=O)/C=O)O; O=C1OCCC=C(C=O)
    CCCCC(=O)Cc2c1c(O)cc(O)c2Cl    		 (5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE;
    RESORCYCLIC ACID MACROLACTONE
    42861 XD8 2 C21 H23 Cl N8 S InChI=1S/C21H23ClN8S/c22-
    16-14(3-7-27-18(16)24)31-
    20-19(25)29-15(11-28-20)3
    0-8-4-21(5-9-30)10-13-12(
    17(21)23)2-1-6-26-13/h1-3
    ,6-7,11,17H,4-5,8-10,23H2
    ,(H2,24,27)(H2,25,29)/t17
    -/m1/s1;
    YFKOUTGKKFPEOH-QGZVFWFLSA-N    		 c1cc2c(nc1)CC3(C2N)CCN(CC3)c4cnc(c(n4)N)
    Sc5ccnc(c5Cl)N; N[C@@H]1c2cccnc2CC13CCN(
    CC3)c4cnc(Sc5ccnc(N)c5Cl)c(N)n4; N[CH]1c
    2cccnc2CC13CCN(CC3)c4cnc(Sc5ccnc(N)c5Cl)
    c(N)n4; c1cc2c(nc1)CC3([C@@H]2N)CCN(CC3)
    c4cnc(c(n4)N)Sc5ccnc(c5Cl)N    		 (5~{S})-1'-[6-azanyl-5-(2-azanyl-3-chloranyl-pyridin-4-yl)sulfanyl-pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
    42862 XD9
    ZINC000058638962    		 3 C12 H14 O5 S InChI=1S/C12H14O5S/c1-2-3
    -6-4-7-10(18-6)9(14)8(13)
    5-12(7,17)11(15)16/h2-4,8
    -9,13-14,17H,5H2,1H3,(H,1
    5,16)/b3-2+/t8-,9+,12-/m1
    /s1;
    XBFFFFBWIVSOII-PJMUFDJCSA-N    		 C\C=C\c1sc2[C@@H](O)[C@H](O)C[C@](O)(C(O
    )=O)c2c1; CC=Cc1cc2c(s1)C(C(CC2(C(=O)O)O
    )O)O; O=C(O)C2(O)c1c(sc(c1)/C=C/C)C(O)C(
    O)C2; CC=Cc1sc2[CH](O)[CH](O)C[C](O)(C(O
    )=O)c2c1; C\C=C\c1cc2c(s1)[C@H]([C@@H](C
    [C@@]2(C(=O)O)O)O)O    		 (4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID
    42863 XDA
    ZINC000098209607    		 2 C20 H28 N3 O8 P InChI=1S/C20H28N3O8P/c1-2
    3(2)19(25)16-5-3-4-6-17(1
    6)22-20(26)30-13-14-7-9-1
    5(10-8-14)18(24)21-11-12-
    31-32(27,28)29/h4,6-10,16
    -17H,3,5,11-13H2,1-2H3,(H
    ,21,24)(H,22,26)(H2,27,28
    ,29)/t16-,17+/m0/s1;
    MBWSSOJOAZHENI-DLBZAZTESA-N    		 CN(C)C(=O)[CH]1CCC=C[CH]1NC(=O)OCc2ccc(c
    c2)C(=O)NCCO[P](O)(O)=O; CN(C)C(=O)[C@H]
    1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCOP
    (=O)(O)O; CN(C)C(=O)C1CCC=CC1NC(=O)OCc2c
    cc(cc2)C(=O)NCCOP(=O)(O)O; O=P(O)(O)OCCN
    C(=O)c1ccc(cc1)COC(=O)NC2C=CCCC2C(=O)N(C
    )C; CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc
    2ccc(cc2)C(=O)NCCO[P](O)(O)=O    		 4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate
    42864 XDB 1 C25 H28 F4 N6 O3 S2 InChI=1S/C25H28F4N6O3S2/c
    1-16-31-33-35(32-16)14-19
    -12-20(25(27,28)29)4-2-18
    (19)3-7-24(36)34-10-8-17(
    9-11-34)15-39-23-6-5-21(1
    3-22(23)26)40(30,37)38/h2
    ,4-6,12-13,17H,3,7-11,14-
    15H2,1H3,(H2,30,37,38);
    DKGWFJXODFKPJZ-UHFFFAOYSA-N    		 Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CSc
    4ccc(cc4F)S(=O)(=O)N)C(F)(F)F; Cc1nnn(Cc
    2cc(ccc2CCC(=O)N3CCC(CC3)CSc4ccc(cc4F)[S
    ](N)(=O)=O)C(F)(F)F)n1; NS(=O)(=O)c1ccc(
    SCC2CCN(CC2)C(=O)CCc2ccc(cc2Cn2nc(C)nn2)
    C(F)(F)F)c(F)c1    		 3-fluoro-4-({[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]methyl}sulfanyl)benzene-1-sulfonamide
    42865 XDD 0 C14 H19 N7 O3 InChI=1S/C14H19N7O3/c15-8
    -2-1-3-9(8)21(5-11(23)24)
    10(22)4-20-7-19-12-13(16)
    17-6-18-14(12)20/h6-9H,1-
    5,15H2,(H,23,24)(H2,16,17
    ,18)/t8-,9-/m0/s1;
    ZTNYOEGLXUSDRB-IUCAKERBSA-N    		 C(n1cnc2c1ncnc2N)C(=O)N(CC(O)=O)C3CCCC3N
    ; c1nc(c2c(n1)n(cn2)CC(=O)N(CC(=O)O)C3CC
    CC3N)N; N[CH]1CCC[CH]1N(CC(O)=O)C(=O)Cn2
    cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)CC(=O)
    N(CC(=O)O)[C@H]3CCC[C@@H]3N)N; N[C@H]1CC
    C[C@@H]1N(CC(O)=O)C(=O)Cn2cnc3c(N)ncnc23    		 N-[(1S,2S)-2-aminocyclopentyl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine
    42866 XDE
    CHEMBL42280
    ZINC000000039090    		 1 C9 H13 N O3 InChI=1S/C9H13NO3/c1-10-5
    -9(13)6-2-3-7(11)8(12)4-6
    /h2-4,9-13H,5H2,1H3/t9-/m
    1/s1;
    UCTWMZQNUQWSLP-SECBINFHSA-N    		 CNC[C@H](c1ccc(c(c1)O)O)O; CNC[C@@H](O)c
    1ccc(O)c(O)c1; CNCC(c1ccc(c(c1)O)O)O; CN
    C[CH](O)c1ccc(O)c(O)c1; Oc1ccc(cc1O)C(O)
    CNC    		 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
    42867 XDF
    ZINC000014987950    		 0 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-7-
    4-10(13)9-5-8(15-2)6-11(1
    6-3)12(9)14-7/h4-6H,1-3H3
    ,(H2,13,14);
    PHFIVVCFXROADV-UHFFFAOYSA-N    		 Cc1cc(c2cc(cc(c2n1)OC)OC)N; COc1cc(OC)c2
    nc(C)cc(N)c2c1; COc1cc(cc2c(N)cc(C)nc12)
    OC    		 6,8-dimethoxy-2-methylquinolin-4-amine
    42868 XDH
    CHEMBL1738928
    ZINC000001769017    		 3 C15 H12 Cl4 O2 InChI=1S/C15H12Cl4O2/c1-1
    5(2,7-3-9(16)13(20)10(17)
    4-7)8-5-11(18)14(21)12(19
    )6-8/h3-6,20-21H,1-2H3;
    KYPYTERUKNKOLP-UHFFFAOYSA-N    		 CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl
    )O)Cl; Clc1cc(cc(Cl)c1O)C(c2cc(Cl)c(O)c(
    Cl)c2)(C)C; CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2
    cc(Cl)c(O)c(Cl)c2    		 4,4'-propane-2,2-diylbis(2,6-dichlorophenol)
    42869 XDI
    CHEMBL184450
    ZINC000001689786    		 7 C15 H12 Br4 O2 InChI=1S/C15H12Br4O2/c1-1
    5(2,7-3-9(16)13(20)10(17)
    4-7)8-5-11(18)14(21)12(19
    )6-8/h3-6,20-21H,1-2H3;
    VEORPZCZECFIRK-UHFFFAOYSA-N    		 CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(
    Br)c2; Brc1cc(cc(Br)c1O)C(c2cc(Br)c(O)c(
    Br)c2)(C)C; CC(C)(c1cc(c(c(c1)Br)O)Br)c2
    cc(c(c(c2)Br)O)Br    		 4,4'-propane-2,2-diylbis(2,6-dibromophenol)
    42870 XDJ 0 C14 H19 N7 O4 InChI=1S/C14H19N7O4/c15-7
    -2-1-3-8(7)21(5-10(23)24)
    9(22)4-20-6-17-11-12(20)1
    8-14(16)19-13(11)25/h6-8H
    ,1-5,15H2,(H,23,24)(H3,16
    ,18,19,25)/t7-,8-/m0/s1;
    WUJTVJFBNNNLRX-YUMQZZPRSA-N    		 N[CH]1CCC[CH]1N(CC(O)=O)C(=O)Cn2cnc3C(=O
    )NC(=Nc23)N; N[C@H]1CCC[C@@H]1N(CC(O)=O)
    C(=O)Cn2cnc3C(=O)NC(=Nc23)N; c1nc2c(n1CC
    (=O)N(CC(=O)O)C3CCCC3N)N=C(NC2=O)N; c1nc
    2c(n1CC(=O)N(CC(=O)O)[C@H]3CCC[C@@H]3N)N
    =C(NC2=O)N; C(O)(CN(C1C(N)CCC1)C(Cn2cnc3
    c2N=C(N)NC3=O)=O)=O    		 N-[(1S,2S)-2-aminocyclopentyl]-N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]glycine
    42871 XDK
    CHEMBL1236798
    ZINC000002244169    		 3 C9 H8 N4 InChI=1S/C9H8N4/c10-9-12-
    5-3-8(13-9)7-2-1-4-11-6-7
    /h1-6H,(H2,10,12,13);
    LQHQKYWYKPLKCH-UHFFFAOYSA-N    		 Nc1nccc(n1)c2cccnc2; c1cc(cnc1)c2ccnc(n2
    )N; n2c(c1cnccc1)ccnc2N    		 2-AMINO-4-PYRIDYL-PYRIMIDINE
    42872 XDL
    ZINC000004786903    		 2 C5 H9 N O2 InChI=1S/C5H9NO2/c7-4-2-1
    -3-6-5(4)8/h4,7H,1-3H2,(H
    ,6,8)/t4-/m0/s1;
    RYKLZUPYJFFNRR-BYPYZUCNSA-N    		 O[C@H]1CCCNC1=O; C1CC(C(=O)NC1)O; O[CH]1
    CCCNC1=O; C1C[C@@H](C(=O)NC1)O; O=C1NCCC
    C1O    		 XYLOSE-DERIVED ISOFAGOMINE LACTAM;
    (3S)-3-HYDROXYPIPERIDIN-2-ONE
    42873 XDM
    ZINC000048209517    		 10 C17 H19 Cl N2 O2 InChI=1S/C17H19ClN2O2/c1-
    4-14-15(11(3)21)10(2)20-1
    6(14)17(22)19-9-12-6-5-7-
    13(18)8-12/h5-8,20H,4,9H2
    ,1-3H3,(H,19,22);
    KHTPXNJKROZWBI-UHFFFAOYSA-N    		 CCc1c(c([nH]c1C(=O)NCc2cccc(c2)Cl)C)C(=O
    )C; CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc
    (Cl)c2    		 ~{N}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide;
    XDM1
    42874 XDN
    CHEMBL110830
    ZINC000100872034    		 3 C5 H11 N O3 InChI=1S/C5H11NO3/c7-3-1-
    6-2-4(8)5(3)9/h3-9H,1-2H2
    /t3-,4+,5+;
    RMCNETIHECSPMZ-SCDXWVJYSA-N    		 O[C@H]1CNC[C@@H](O)[C@@H]1O; OC1CNCC(O)C
    1O; O[CH]1CNC[CH](O)[CH]1O; C1[C@H](C([C
    @H](CN1)O)O)O; C1C(C(C(CN1)O)O)O    		 PIPERIDINE-3,4,5-TRIOL;
    XYLOSE-DERIVED 1-DEOXY-NOJIRIMYCIN
    42875 XDO 1 C27 H30 F6 O3 InChI=1S/C27H30F6O3/c1-17
    -19(15-20(34)16-22(17)35)
    9-8-18-7-6-12-24(3)21(18)
    10-14-23(24,2)11-4-5-13-2
    5(36,26(28,29)30)27(31,32
    )33/h8-9,20-22,34-36H,1,6
    -7,10,12,14-16H2,2-3H3/b1
    8-8+,19-9-/t20-,21+,22+,2
    3+,24+/m1/s1;
    MVLLQZOKYYYEBT-ZUDXOIQDSA-N    		 CC1(CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)C
    #CC#CC(C(F)(F)F)(C(F)(F)F)O; C[C@@]1(CC[
    C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@
    @H](C3=C)O)O)C)C#CC#CC(C(F)(F)F)(C(F)(F)
    F)O; C[C]1(CC[CH]2C(CCC[C]12C)=CC=C3C[CH
    ](O)C[CH](O)C3=C)C#CC#CC(O)(C(F)(F)F)C(F
    )(F)F; C[C@@]1(CC[C@H]2C(/CCC[C@]12C)=C/
    C=C\3C[C@@H](O)C[C@H](O)C\3=C)C#CC#CC(O)
    (C(F)(F)F)C(F)(F)F    		 (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-[6,6,6-tris(fluoranyl)-5-oxidanyl-5-(trifluoromethyl)hexa-1,3-diynyl]-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol;
    Xe4MeCF3 analog
    42876 XDP
    ZINC000016051392    		 15 C5 H14 O12 P2 InChI=1S/C5H14O12P2/c6-3(
    1-16-18(10,11)12)4(7)5(8,
    9)2-17-19(13,14)15/h3-4,6
    -9H,1-2H2,(H2,10,11,12)(H
    2,13,14,15)/t3-,4+/m1/s1;
    XXHQHBUKQCAIGV-DMTCNVIQSA-N    		 O[CH](CO[P](O)(O)=O)[CH](O)C(O)(O)CO[P](
    O)(O)=O; O=P(O)(O)OCC(O)C(O)C(O)(O)COP(=
    O)(O)O; C(C(C(C(COP(=O)(O)O)(O)O)O)O)OP(
    =O)(O)O; C([C@H]([C@@H](C(COP(=O)(O)O)(O
    )O)O)O)OP(=O)(O)O; O[C@H](CO[P](O)(O)=O)
    [C@H](O)C(O)(O)CO[P](O)(O)=O    		 D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE
    42877 XDR
    ZINC000058650994    		 2 C32 H29 N3 O5 InChI=1S/C32H29N3O5/c1-3-
    4-5-10-15-39-30(37)32(38)
    16-23-34-21-13-8-6-11-18(
    21)25-26-20(17-33-29(26)3
    6)24-19-12-7-9-14-22(19)3
    5(28(24)27(25)34)31(32,2)
    40-23/h6-9,11-14,17,23,38
    H,3-5,10,15-16H2,1-2H3/t2
    3-,31+,32+/m1/s1;
    ZDVKBGNYCWCWDZ-MWOZDUBJSA-N    		 CCCCCCOC(=O)[C]1(O)C[CH]2O[C]1(C)n3c4ccc
    cc4c5c6C=NC(=O)c6c7c8ccccc8n2c7c35; CCCC
    CCOC(=O)C1(CC2n3c4ccccc4c5c3c6c(c7ccccc7
    n6C1(O2)C)c8c5C(=O)N=C8)O; O=C5N=Cc4c2c3
    n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC
    8(O)C(=O)OCCCCCC)C; CCCCCCOC(=O)[C@]1(C[
    C@@H]2n3c4ccccc4c5c3c6c(c7ccccc7n6[C@]1(
    O2)C)c8c5C(=O)N=C8)O; CCCCCCOC(=O)[C@@]1
    (O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6C=NC(=O
    )c6c7c8ccccc8n2c7c35    		 hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]c yclopenta[e]-as-indacene-6-carboxylate;
    KT5720
    42878 XDS
    ZINC000223254619    		 4 C6 H6 N4 O5 InChI=1S/C6H6N4O5/c1-10-2
    -6(15-14,9-5(10)13)3(11)8
    -4(12)7-2/h14H,1H3,(H,9,1
    3)(H,8,11,12)/t6-/m0/s1;
    JQXTWGOGXIASQD-LURJTMIESA-N    		 CN1C(=O)N[C@@]2(OO)C(=O)NC(=O)N=C12; CN1
    C2=NC(=O)NC(=O)C2(NC1=O)OO; CN1C(=O)N[C]
    2(OO)C(=O)NC(=O)N=C12; CN1C2=NC(=O)NC(=O
    )[C@@]2(NC1=O)OO; O=C2N=C1N(C(=O)NC1(OO)
    C(=O)N2)C    		 (5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione
    42879 XDT
    ZINC000001700278    		 0 C5 H11 N O3 InChI=1S/C5H11NO3/c1-3(9-
    2)4(6)5(7)8/h3-4H,6H2,1-2
    H3,(H,7,8)/t3-,4-/m1/s1;
    FYCWLJLGIAUCCL-QWWZWVQMSA-N    		 CC([C@H](C(=O)O)N)OC; CO[CH](C)[CH](N)C(
    O)=O; CO[C@H](C)[C@@H](N)C(O)=O; NC(C(=O
    )O)C(OC)C; CC(C(C(=O)O)N)OC    		 O-methyl-D-allothreonine
    42880 XDU
    CHEMBL1308276
    ZINC000004954956    		 2 C13 H7 Cl2 F3 N2 O InChI=1S/C13H7Cl2F3N2O/c1
    4-8-3-1-7(10(15)5-8)2-4-9
    -6-11(13(16,17)18)20-12(2
    1)19-9/h1-6H,(H,19,20,21)
    /b4-2+;
    MMOUYBCDJMEUFG-DUXPYHPUSA-N    		 c1cc(c(cc1Cl)Cl)C=Cc2cc(nc(n2)O)C(F)(F)F
    ; Oc1nc(\C=C\c2ccc(Cl)cc2Cl)cc(n1)C(F)(F
    )F; Oc1nc(/C=C/c2ccc(Cl)cc2Cl)cc(n1)C(F)
    (F)F; Oc1nc(C=Cc2ccc(Cl)cc2Cl)cc(n1)C(F)
    (F)F; c1cc(c(cc1Cl)Cl)/C=C/c2cc(nc(n2)O)
    C(F)(F)F    		 4-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2-ol
    42881 XDV
    ZINC000108232355    		 0 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-1-2
    -10-3-4-11-5-6(8)9/h1-5,7
    H2,(H2,8,9);
    CDFONQZJZPNQML-UHFFFAOYSA-N    		 C(COCCOCC(=O)N)N; NC(COCCOCCN)=O; NCCOCC
    OCC(N)=O    		 2-[2-(2-aminoethoxy)ethoxy]acetamide
    42882 XDX
    ZINC000059065608    		 2 C9 H17 O12 P InChI=1S/C9H17O12P/c10-1-
    3-5(11)6(12)7(13)9(20-3)2
    1-4(8(14)15)2-19-22(16,17
    )18/h3-7,9-13H,1-2H2,(H,1
    4,15)(H2,16,17,18)/t3-,4-
    ,5-,6+,7-,9-/m1/s1;
    RJDBNSZFZDWPFL-CECBSOHTSA-N    		 OC[CH]1O[CH](O[CH](CO[P](O)(O)=O)C(O)=O)
    [CH](O)[CH](O)[CH]1O; OP(O)(=O)OCC(C(O)=
    O)OC1C(C(C(C(O1)CO)O)O)O; C([C@@H]1[C@H]
    ([C@@H]([C@H]([C@H](O1)O[C@H](COP(=O)(O)
    O)C(=O)O)O)O)O)O; OC[C@H]1O[C@H](O[C@H](
    CO[P](O)(O)=O)C(O)=O)[C@H](O)[C@@H](O)[C
    @@H]1O; C(C1C(C(C(C(O1)OC(COP(=O)(O)O)C(
    =O)O)O)O)O)O    		 (2R)-2-(alpha-D-glucopyranosyloxy)-3-(phosphonooxy)propanoic acid;
    (2R)-2-(alpha-D-glucosyloxy)-3-(phosphonooxy)propanoic acid;
    (2R)-2-(D-glucosyloxy)-3-(phosphonooxy)propanoic acid;
    (2R)-2-(glucosyloxy)-3-(phosphonooxy)propanoic acid
    42883 XDY 0 C14 H20 N4 O5 InChI=1S/C14H20N4O5/c1-8-
    5-17(14(23)16-13(8)22)6-1
    1(19)18(7-12(20)21)10-4-2
    -3-9(10)15/h5,9-10H,2-4,6
    -7,15H2,1H3,(H,20,21)(H,1
    6,22,23)/t9-,10-/m0/s1;
    LPWTXUYWYQYXJR-UWVGGRQHSA-N    		 CC1=CN(CC(=O)N(CC(O)=O)[C@H]2CCC[C@@H]2N
    )C(=O)NC1=O; C(CN(C1C(N)CCC1)C(=O)CN2C(N
    C(=O)C(C)=C2)=O)(O)=O; CC1=CN(C(=O)NC1=O
    )CC(=O)N(CC(=O)O)C2CCCC2N; CC1=CN(CC(=O)
    N(CC(O)=O)[CH]2CCC[CH]2N)C(=O)NC1=O; CC1
    =CN(C(=O)NC1=O)CC(=O)N(CC(=O)O)[C@H]2CCC
    [C@@H]2N    		 N-[(1S,2S)-2-aminocyclopentyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
    42884 XDZ 1 C19 H20 Br F3 N2 O2 InChI=1S/C19H20BrF3N2O2/c
    20-12-7-8-16-14(9-12)15(1
    8(27)19(21,22)23)10-25(16
    )11-17(26)24-13-5-3-1-2-4
    -6-13/h7-10,13H,1-6,11H2,
    (H,24,26);
    LJWGWJLCHFYATI-UHFFFAOYSA-N    		 c1cc2c(cc1Br)c(cn2CC(=O)NC3CCCCCC3)C(=O)
    C(F)(F)F; FC(F)(F)C(=O)c1cn(CC(=O)NC2CCC
    CCC2)c3ccc(Br)cc13    		 2-[5-bromanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]indol-1-yl]-N-cycloheptyl-ethanamide;
    Epoxykinin
    42885 XE
    CHEMBL1236802
    DB13453    		 240 Xe InChI=1S/Xe;
    FHNFHKCVQCLJFQ-UHFFFAOYSA-N    		 [Xe] XENON
    42886 XE0 2 C13 H9 Cl2 F3 N2 O InChI=1S/C13H9Cl2F3N2O/c1
    4-8-3-1-7(10(15)5-8)2-4-9
    -6-11(13(16,17)18)20-12(2
    1)19-9/h1,3,5-6H,2,4H2,(H
    ,19,20,21);
    IBPXEUWFSZDIPG-UHFFFAOYSA-N    		 Oc1nc(CCc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F; c
    1cc(c(cc1Cl)Cl)CCc2cc(nc(n2)O)C(F)(F)F    		 4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol
    42887 XE1 1 H9 N2 O8 P3 InChI=1S/H9N2O8P3/c3-11(4
    ,1-12(5,6)7)2-13(8,9)10/h
    3-4,11H,(H3,1,5,6,7)(H3,2
    ,8,9,10);
    ODGUPQBDYZTXCT-UHFFFAOYSA-N    		 N(P(NP(=O)(O)O)(O)O)P(=O)(O)O; O[PH](O)(
    N[P](O)(O)=O)N[P](O)(O)=O; N(P(NP(=O)(O)
    O)(O)O)P(O)(=O)O    		 N,N'-(dihydroxy-lambda~5~-phosphanediyl)bis(phosphoramidic acid)
    42888 XE2 1 C15 H10 O3 InChI=1S/C15H10O3/c16-9-1
    3-12-5-3-11(15-2-1-7-18-1
    5)8-10(12)4-6-14(13)17/h1
    -9,17H;
    PAWZXRDGPTWKSP-UHFFFAOYSA-N    		 Oc1ccc2cc(ccc2c1C=O)c3occc3; c1cc(oc1)c2
    ccc3c(c2)ccc(c3C=O)O; Oc1ccc2cc(ccc2c1C=
    O)c1ccco1    		 (6P)-6-(furan-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
    42889 XE3 1 C17 H19 F3 N4 O5 S InChI=1S/C17H19F3N4O5S/c1
    -11-3-4-12(17(18,19)20)9-
    13(11)21-16-22-14(10-29-1
    6)15(25)23-30(26,27)24-5-
    2-7-28-8-6-24/h3-4,9-10H,
    2,5-8H2,1H3,(H,21,22)(H,2
    3,25);
    AXBUEIBPZRUIGE-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2occ(n2)C(=O)N[S](=O)(=O)N3C
    CCOCC3)C(F)(F)F; Cc1ccc(cc1Nc2nc(co2)C(=
    O)NS(=O)(=O)N3CCCOCC3)C(F)(F)F    		 2-[[2-methyl-5-(trifluoromethyl)phenyl]amino]-~{N}-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
    42890 XE4
    DB08742
    ZINC000058660808    		 1 C26 H34 O3 InChI=1S/C26H34O3/c1-18-2
    0(16-22(27)17-24(18)28)11
    -10-19-8-7-15-26(4)21(12-
    13-23(19)26)9-5-6-14-25(2
    ,3)29/h10-11,21-24,27-29H
    ,1,7-8,12-13,15-17H2,2-4H
    3/b19-10+,20-11-/t21-,22+
    ,23-,24-,26+/m0/s1;
    CEEUUHVULXTFGS-BQXVGYHGSA-N    		 CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C#CC
    #CC(C)(C)O; OC3C(=C)/C(=C\C=C1/CCCC2(C)C
    (C#CC#CC(O)(C)C)CCC12)CC(O)C3; CC(C)(O)C
    #CC#C[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH]
    (O)C[CH](O)C3=C; CC(C)(O)C#CC#C[C@H]1CC[
    C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C
    @H](O)C3=C; C[C@]12CCC/C(=C\C=C/3\C[C@H]
    (C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C#CC#
    CC(C)(C)O    		 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z);
    21-NOR-CALCITRIOL-20(22),23-DIYNE
    42891 XE6 0 C10 H16 N3 O8 P InChI=1S/C10H16N3O8P/c1-1
    9-8-7(14)5(4-20-22(16,17)
    18)21-9(8)13-3-2-6(11)12-
    10(13)15/h2-3,5,7-9,14H,4
    H2,1H3,(H2,11,12,15)(H2,1
    6,17,18)/t5-,7-,8-,9-/m0/
    s1;
    USRXKJOTSNCJMA-ZITKLIBNSA-N    		 COC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
    ; CO[C@H]1[C@H]([C@@H](O[C@@H]1N2C=CC(=N
    C2=O)N)COP(=O)(O)O)O; CO[C@H]1[C@@H](O)[
    C@H](CO[P](O)(O)=O)O[C@@H]1N2C=CC(=NC2=O
    )N; CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[C
    H]1N2C=CC(=NC2=O)N; O=P(O)(O)OCC1OC(N2C=
    CC(N)=NC2=O)C(OC)C1O    		 4-amino-1-(2-O-methyl-5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one
    42892 XE7 2 C19 H19 F3 N6 O2 InChI=1S/C19H19F3N6O2/c1-
    9-12(5-11-3-4-15(24-7-11)
    19(20,21)22)8-25-16(9)18(
    30)26-10(2)13-6-14(17(23)
    29)28-27-13/h3-4,6-8,10,2
    5H,5H2,1-2H3,(H2,23,29)(H
    ,26,30)(H,27,28)/t10-/m1/
    s1;
    YOVYZOJIMZERTC-SNVBAGLBSA-N    		 C[CH](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F
    )c1C)c3cc([nH]n3)C(N)=O; Cc1c(c[nH]c1C(=
    O)N[C@H](C)c2cc([nH]n2)C(=O)N)Cc3ccc(nc3
    )C(F)(F)F; Cc1c(c[nH]c1C(=O)NC(C)c2cc([n
    H]n2)C(=O)N)Cc3ccc(nc3)C(F)(F)F; C[C@@H]
    (NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)
    c3cc([nH]n3)C(N)=O; c1cc(C(F)(F)F)ncc1Cc
    3cnc(C(NC(C)c2cc(nn2)C(N)=O)=O)c3C    		 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide
    42893 XE8 1 C15 H21 N3 O4 S InChI=1S/C15H21N3O4S/c1-1
    5(2,3)11-8-10(23(5,20)21)
    6-7-12(11)22-9-13-16-17-1
    4(19)18(13)4/h6-8H,9H2,1-
    5H3,(H,17,19);
    YASZJGHZNLBJQQ-UHFFFAOYSA-N    		 CN1C(=O)NN=C1COc2ccc(cc2C(C)(C)C)[S](C)(
    =O)=O; CC(C)(C)c1cc(ccc1OCC2=NNC(=O)N2C)
    S(=O)(=O)C; CS(=O)(=O)c1ccc(OCC2=NNC(=O)
    N2C)c(c1)C(C)(C)C    		 5-{[2-tert-butyl-4-(methanesulfonyl)phenoxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
    42894 XE9 3 C20 H21 Cl N4 InChI=1S/C20H21ClN4/c21-1
    8-12-17-11-16(15-3-1-2-14
    (10-15)13-22)4-5-19(17)24
    -20(18)25-8-6-23-7-9-25/h
    1-5,10-12,23H,6-9,13,22H2;
    PMBAQAZUQBDHLD-UHFFFAOYSA-N    		 NCc1cccc(c1)c2ccc3nc(N4CCNCC4)c(Cl)cc3c2
    ; c1cc(cc(c1)c2ccc3c(c2)cc(c(n3)N4CCNCC4
    )Cl)CN    		 [3-(3-chloranyl-2-piperazin-1-yl-quinolin-6-yl)phenyl]methanamine
    42895 XEA 0 C4 H6 N2 O InChI=1S/C4H6N2O/c5-3-4-1
    -2-7-6-4/h4,6H,1-2H2;
    NPVKKLZPJHCXFQ-UHFFFAOYSA-N    		 C1CON[C@@H]1C#N; N#C[C@@H]1CCON1; C1CONC
    1C#N; N#CC1NOCC1; N#C[CH]1CCON1    		 (3R)-1,2-oxazolidine-3-carbonitrile
    42896 XEB
    CHEMBL3736597
    ZINC000263621060    		 12 C18 H18 Cl N3 O InChI=1S/C18H18ClN3O/c1-2
    1-10-14-9-15(5-6-16(14)19
    )23-11-12-2-3-13-4-7-18(2
    0)22-17(13)8-12/h2-9,21H,
    10-11H2,1H3,(H2,20,22);
    SVDORCPNIHFYFA-UHFFFAOYSA-N    		 CNCc1cc(ccc1Cl)OCc2ccc3ccc(nc3c2)N; CNCc
    1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl    		 7-[[4-chloranyl-3-(methylaminomethyl)phenoxy]methyl]quinolin-2-amine
    42897 XEC 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-1
    9-8-7(14)5(4-20-22(16,17)
    18)21-9(8)12-3-2-6(13)11-
    10(12)15/h2-3,5,7-9,14H,4
    H2,1H3,(H,11,13,15)(H2,16
    ,17,18)/t5-,7-,8-,9-/m0/s
    1;
    FHMMECZNEPGJSJ-ZITKLIBNSA-N    		 CO[C@H]1[C@H]([C@@H](O[C@@H]1N2C=CC(=O)N
    C2=O)COP(=O)(O)O)O; CO[CH]1[CH](O)[CH](C
    O[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O; COC1
    C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O; O=
    P(O)(O)OCC1OC(N2C=CC(=O)NC2=O)C(OC)C1O;
    CO[C@H]1[C@@H](O)[C@H](CO[P](O)(O)=O)O[C
    @@H]1N2C=CC(=O)NC2=O    		 1-(2-O-methyl-5-O-phosphono-beta-L-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione
    42898 XED
    CHEMBL420937
    DB03034
    ZINC000000537891    		 1 C18 H20 F N3 O4 InChI=1S/C18H20FN3O4/c1-1
    0-9-26-17-14-11(16(23)12(
    18(24)25)8-22(10)14)7-13(
    19)15(17)21-5-3-20(2)4-6-
    21/h7-8,10H,3-6,9H2,1-2H3
    ,(H,24,25)/t10-/m1/s1;
    GSDSWSVVBLHKDQ-SNVBAGLBSA-N    		 C[CH]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=C
    N1c24)C(O)=O; CC1COc2c3c(cc(c2N4CCN(CC4)
    C)F)C(=O)C(=CN31)C(=O)O; Fc4cc1c2N(C=C(C
    1=O)C(=O)O)C(COc2c4N3CCN(C)CC3)C; C[C@@H
    ]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c2
    4)C(O)=O    		 DEXTROFLOXACINE
    42899 XEE 1 C24 H23 Cl2 N7 O2 InChI=1S/C24H23Cl2N7O2/c1
    -16(34)30-6-8-31(9-7-30)1
    9-3-5-23-20(11-19)24(35)3
    2(15-27-23)13-18-14-33(29
    -28-18)12-17-2-4-21(25)22
    (26)10-17/h2-5,10-11,14-1
    5H,6-9,12-13H2,1H3;
    OHJWVEMROBPGAO-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)C
    c4cn(nn4)Cc5ccc(c(c5)Cl)Cl; CC(=O)N1CCN(
    CC1)c2ccc3N=CN(Cc4cn(Cc5ccc(Cl)c(Cl)c5)n
    n4)C(=O)c3c2; CC(=O)N1CCN(CC1)c1ccc2N=CN
    (Cc3cn(Cc4cc(Cl)c(Cl)cc4)nn3)C(=O)c2c1    		 6-(4-acetylpiperazin-1-yl)-3-({1-[(3,4-dichlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}methyl)quinazolin-4(3H)-one
    42900 XEF 1 C21 H21 Cl N4 O S InChI=1S/C21H21ClN4OS/c22
    -17-13-18-15(12-20(27)23-
    18)11-14(17)5-6-25-7-9-26
    (10-8-25)21-16-3-1-2-4-19
    (16)28-24-21/h1-4,11,13H,
    5-10,12H2,(H,23,27);
    MVWVFYHBGMAFLY-UHFFFAOYSA-N    		 c1ccc2c(c1)c(ns2)N3CCN(CC3)CCc4cc5c(cc4C
    l)NC(=O)C5; Clc1cc2NC(=O)Cc2cc1CCN3CCN(C
    C3)c4nsc5ccccc45    		 Ziprasidone;
    5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloranyl-1,3-dihydroindol-2-one
    42901 XEG
    CHEMBL483083
    DB16120
    ZINC000004534390    		 26 C22 H18 O10 InChI=1S/C22H18O10/c23-11
    -6-14(25)12-8-19(32-22(30
    )10-4-16(27)20(29)17(28)5
    -10)21(31-18(12)7-11)9-1-
    2-13(24)15(26)3-9/h1-7,19
    ,21,23-29H,8H2/t19-,21+/m
    0/s1;
    LSHVYAFMTMFKBA-PZJWPPBQSA-N    		 Oc1cc(O)c2C[CH](OC(=O)c3cc(O)c(O)c(O)c3)
    [CH](Oc2c1)c4ccc(O)c(O)c4; c1cc(c(cc1C2C
    (Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O
    )O)O)O; Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(
    O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4; c1c
    c(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)OC
    (=O)c4cc(c(c(c4)O)O)O)O)O; O=C(OC2Cc3c(O
    C2c1ccc(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(
    O)c4    		 (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
    42902 XEH 1 C13 H10 Cl F N2 InChI=1S/C13H10ClFN2/c14-
    11-3-1-10(2-4-11)9-16-17-
    13-7-5-12(15)6-8-13/h1-9,
    17H/b16-9+;
    DFIGWNLJZASRTJ-CXUHLZMHSA-N    		 Fc1ccc(NN=Cc2ccc(Cl)cc2)cc1; Clc1ccc(/C=
    N/Nc2ccc(F)cc2)cc1; Fc1ccc(N\N=C\c2ccc(C
    l)cc2)cc1; c1cc(ccc1C=NNc2ccc(cc2)F)Cl    		 (1E)-1-[(4-chlorophenyl)methylidene]-2-(4-fluorophenyl)hydrazine
    42903 XEI 1 C18 H20 N2 O2 InChI=1S/C18H20N2O2/c1-12
    -8-16(15(18(2,3)4)9-14(12
    )10-19)22-11-13-6-5-7-20-
    17(13)21/h5-9H,11H2,1-4H3
    ,(H,20,21);
    KZEOJUMBEAVNPF-UHFFFAOYSA-N    		 O=C1NC=CC=C1COc1cc(C)c(C#N)cc1C(C)(C)C;
    Cc1cc(OCC2=CC=CNC2=O)c(cc1C#N)C(C)(C)C;
    Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=CC=CNC2=O    		 5-tert-butyl-2-methyl-4-[(2-oxo-1,2-dihydropyridin-3-yl)methoxy]benzonitrile
    42904 XEJ
    ZINC000034566495    		 1 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(5)
    2-4(6)7/h3H,2,5H2,1H3,(H2
    ,6,7)/t3-/m1/s1;
    OTVXVVYHNZUDSN-GSVOUGTGSA-N    		 CC(CC(=O)N)N; C[C@H](CC(=O)N)N; C[CH](N)
    CC(N)=O; CC(N)CC(N)=O; C[C@@H](N)CC(N)=O    		 (3R)-3-aminobutanamide
    42905 XEK 8 C28 H19 Cl2 F N4 O4 InChI=1S/C28H19Cl2FN4O4/c
    1-34-14-21(26(36)33-28(34
    )38)18-9-20(27(37)35(13-1
    8)19-6-4-8-32-12-19)17-10
    -23(30)25(31)24(11-17)39-
    15-16-5-2-3-7-22(16)29/h2
    -14H,15H2,1H3,(H,33,36,38
    );
    KIJKUSPNZALBLD-UHFFFAOYSA-N    		 CN1C=C(C(=O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(
    Cl)c(F)c(OCc4ccccc4Cl)c3)c5cccnc5; O=C1N
    C(=O)N(C)C=C1C=1C=C(c2cc(OCc3ccccc3Cl)c(
    F)c(Cl)c2)C(=O)N(C=1)c1cccnc1; CN1C=C(C(
    =O)NC1=O)C2=CN(C(=O)C(=C2)c3cc(c(c(c3)Cl
    )F)OCc4ccccc4Cl)c5cccnc5    		 (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione
    42906 XEL 1 C13 H10 Cl F N2 InChI=1S/C13H10ClFN2/c14-
    11-6-4-10(5-7-11)9-16-17-
    13-3-1-2-12(15)8-13/h1-9,
    17H;
    UTOSOXCDURPRKS-UHFFFAOYSA-N    		 Clc1ccc(/C=N/Nc2cccc(F)c2)cc1; Fc1cccc(N
    \N=C\c2ccc(Cl)cc2)c1; c1cc(cc(c1)F)NN=Cc
    2ccc(cc2)Cl; Fc1cccc(NN=Cc2ccc(Cl)cc2)c1    		 (1E)-1-[(4-chlorophenyl)methylidene]-2-(3-fluorophenyl)hydrazine
    42907 XEM 2 C3 H7 N O InChI=1S/C3H7NO/c1-2-3-4-
    5/h2-3H2,1H3;
    DAGJBILJINSVOD-UHFFFAOYSA-N    		 CCCN=O 1-nitrosopropane
    42908 XEN
    ZINC000263620957    		 2 C10 H18 N2 O InChI=1S/C10H18N2O/c1-2-3
    -6-12-7-4-5-9(8-12)10(11)
    13/h8H,2-7H2,1H3,(H2,11,1
    3);
    QWLZGRCLLUCDGU-UHFFFAOYSA-N    		 CCCCN1CCCC(=C1)C(N)=O; CCCCN1C=C(CCC1)C(
    =O)N; CCCCN1CCCC(=C1)C(=O)N    		 1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide
    42909 XEO 1 C23 H26 Cl N5 O2 InChI=1S/C23H26ClN5O2/c1-
    16-5-4-8-25-22(16)27-9-11
    -28(12-10-27)23(31)19-14-
    29(15-21(30)26(2)3)20-13-
    17(24)6-7-18(19)20/h4-8,1
    3-14H,9-12,15H2,1-3H3;
    IJIUUNBTVRTNNP-UHFFFAOYSA-N    		 Cc1cccnc1N2CCN(CC2)C(=O)c3cn(c4c3ccc(c4)
    Cl)CC(=O)N(C)C; CN(C)C(=O)Cn1cc(C(=O)N2C
    CN(CC2)c3ncccc3C)c4ccc(Cl)cc14; O=C(c1cn
    (CC(=O)N(C)C)c2cc(Cl)ccc21)N1CCN(CC1)c1n
    cccc1C    		 2-{6-chloro-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-indol-1-yl}-N,N-dimethylacetamide
    42910 XEP 1 C3 H7 N O InChI=1S/C3H7NO/c1-3(2)4-
    5/h3H,1-2H3;
    NDEOFSCLJFPNSR-UHFFFAOYSA-N    		 CC(N=O)C; CC(C)N=O 2-nitrosopropane
    42911 XEQ 1 C19 H27 N O3 InChI=1S/C19H27NO3/c1-12(
    2)7-14-11-20-6-5-13-8-18(
    22-3)19(23-4)9-15(13)16(2
    0)10-17(14)21/h8-9,12,14,
    16H,5-7,10-11H2,1-4H3/t14
    -,16+/m0/s1;
    MKJIEFSOBYUXJB-GOEBONIOSA-N    		 COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C@@H]3c2
    cc1OC; COc1cc2CCN3C[CH](CC(C)C)C(=O)C[CH
    ]3c2cc1OC; CC(C)CC1CN2CCc3cc(c(cc3C2CC1=
    O)OC)OC; CC(C)C[C@H]1CN2CCc3cc(c(cc3[C@H
    ]2CC1=O)OC)OC    		 (3~{S},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11~{b}-hexahydrobenzo[a]quinolizin-2-one
    42912 XER 4 C7 H2 Cl F O2 S2 InChI=1S/C7H2ClFO2S2/c8-4
    -5-2(1-3(9)13-5)12-6(4)7(
    10)11/h1H,(H,10,11);
    UXMBSHHPPVOPJU-UHFFFAOYSA-N    		 Fc1cc2sc(c(Cl)c2s1)C(=O)O; OC(=O)c1sc2cc
    (F)sc2c1Cl; c1c2c(c(c(s2)C(=O)O)Cl)sc1F    		 3-chloro-5-fluorothieno[3,2-b]thiophene-2-carboxylic acid
    42913 XES 8 C16 H16 N4 O5 InChI=1S/C16H16N4O5/c21-1
    3(8-4-6-9(7-5-8)14-17-19-
    20-18-14)11-3-1-2-10(11)1
    2(15(22)23)16(24)25/h4-7,
    10-12H,1-3H2,(H,22,23)(H,
    24,25)(H,17,18,19,20)/t10
    -,11-/m1/s1;
    DFKZAFCIROLDRJ-GHMZBOCLSA-N    		 OC(=O)C([CH]1CCC[CH]1C(=O)c2ccc(cc2)c3[n
    H]nnn3)C(O)=O; C(C1CCCC1C(C(O)=O)C(O)=O)
    (c2ccc(cc2)c3nnnn3)=O; c1cc(ccc1c2[nH]nn
    n2)C(=O)[C@@H]3CCC[C@H]3C(C(=O)O)C(=O)O;
    OC(=O)C([C@@H]1CCC[C@H]1C(=O)c2ccc(cc2)
    c3[nH]nnn3)C(O)=O; c1cc(ccc1c2[nH]nnn2)C
    (=O)C3CCCC3C(C(=O)O)C(=O)O    		 {(1R,2R)-2-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]cyclopentyl}propanedioic acid
    42914 XET 1 C22 H26 F3 N5 O4 S InChI=1S/C22H26F3N5O4S/c1
    -14(2)16-6-15(7-18(8-16)3
    4-22(23,24)25)9-26-20-27-
    10-17(11-28-20)19(31)30-5
    -4-21(30)12-29(13-21)35(3
    ,32)33/h6-8,10-11,14H,4-5
    ,9,12-13H2,1-3H3,(H,26,27
    ,28);
    AJGQSOQDPFCOEY-UHFFFAOYSA-N    		 CC(C)c1cc(CNc2ncc(cn2)C(=O)N3CCC34CN(C4)
    [S](C)(=O)=O)cc(OC(F)(F)F)c1; O=S(C)(=O)
    N1CC2(CCN2C(=O)c2cnc(NCc3cc(cc(OC(F)(F)F
    )c3)C(C)C)nc2)C1; CC(C)c1cc(cc(c1)OC(F)(
    F)F)CNc2ncc(cn2)C(=O)N3CCC34CN(C4)S(=O)(
    =O)C    		 [6-(methanesulfonyl)-1,6-diazaspiro[3.3]heptan-1-yl][2-({[3-(propan-2-yl)-5-(trifluoromethoxy)phenyl]methyl}amino)pyrimidin-5-yl]methanone
    42915 XEV
    CHEMBL4160290
    ZINC000002574064    		 3 C14 H12 O3 InChI=1S/C14H12O3/c1-17-1
    3-7-3-5-11(9-13)10-4-2-6-
    12(8-10)14(15)16/h2-9H,1H
    3,(H,15,16);
    JFPVSZXZHHOWMI-UHFFFAOYSA-N    		 COc1cccc(c1)c2cccc(c2)C(=O)O; COc1cccc(c
    1)c2cccc(c2)C(O)=O    		 3-(3-methoxyphenyl)benzoic acid
    42916 XEW
    CHEMBL1377
    DB01131
    ZINC000095452610    		 1 C11 H16 Cl N5 InChI=1S/C11H16ClN5/c1-7(
    2)15-10(13)17-11(14)16-9-
    5-3-8(12)4-6-9/h3-7H,1-2H
    3,(H5,13,14,15,16,17);
    SSOLNOMRVKKSON-UHFFFAOYSA-N    		 CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1; CC(C)NC(
    =N)NC(=N)Nc1ccc(cc1)Cl; [H]/N=C(\Nc1ccc(
    cc1)Cl)/N/C(=N\[H])/NC(C)C; Clc1ccc(NC(=
    N)NC(=N)NC(C)C)cc1    		 N-(4-chlorophenyl)-N'-(propan-2-yl)triimidodicarbonic diamide
    42917 XEX 1 C23 H26 Br F2 N3 O4 InChI=1S/C23H26BrF2N3O4/c
    1-27-20(30)10-18(15-5-3-7
    -17(24)9-15)28-21(31)12-3
    3-22-16(6-4-8-19(22)32-2)
    11-29-13-23(25,26)14-29/h
    3-9,18H,10-14H2,1-2H3,(H,
    27,30)(H,28,31);
    ZCNFIGVPVKJBLS-UHFFFAOYSA-N    		 Brc1cccc(c1)C(CC(=O)NC)NC(=O)COc1c(cccc1
    CN1CC(F)(F)C1)OC; CNC(=O)CC(c1cccc(c1)Br
    )NC(=O)COc2c(cccc2OC)CN3CC(C3)(F)F; CNC(
    =O)C[CH](NC(=O)COc1c(CN2CC(F)(F)C2)cccc1
    OC)c3cccc(Br)c3; CNC(=O)C[C@@H](c1cccc(c
    1)Br)NC(=O)COc2c(cccc2OC)CN3CC(C3)(F)F;
    CNC(=O)C[C@H](NC(=O)COc1c(CN2CC(F)(F)C2)
    cccc1OC)c3cccc(Br)c3    		 (3R)-3-(3-bromophenyl)-3-(2-{2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methoxyphenoxy}acetamido)-N-methylpropanamide
    42918 XEY 1 C23 H13 Cl2 N3 O InChI=1S/C23H13Cl2N3O/c24
    -18-8-16(9-19(25)11-18)22
    -10-17(21-6-2-1-4-15(21)1
    2-26)14-28(23(22)29)20-5-
    3-7-27-13-20/h1-11,13-14H;
    KXGLBZMRWKVPSY-UHFFFAOYSA-N    		 c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(
    c3)Cl)Cl)c4cccnc4; Clc1cc(Cl)cc(c1)C2=CC
    (=CN(c3cccnc3)C2=O)c4ccccc4C#N; c1(cc(cc
    (c1)C4=CC(c2ccccc2C#N)=CN(c3cccnc3)C4=O)
    Cl)Cl    		 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
    42919 XEZ
    CHEMBL1236804
    ZINC000058650997    		 1 C12 H9 N7 InChI=1S/C12H9N7/c1-2-15-
    18-9(1)11-5-14-12-6-13-10
    (7-19(11)12)8-3-16-17-4-8
    /h1-7H,(H,15,18)(H,16,17);
    ALMSMDKNGFZAEU-UHFFFAOYSA-N    		 [nH]1ccc(n1)c2cnc3cnc(cn23)c4c[nH]nc4; n
    2c3n(c(c1nncc1)c2)cc(nc3)c4cnnc4; c1c[nH
    ]nc1c2cnc3n2cc(nc3)c4c[nH]nc4    		 6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
    42920 XF0 2 C12 H16 Br N O2 InChI=1S/C12H16BrNO2/c1-3
    -6-14-12(15)8-16-10-4-5-1
    1(13)9(2)7-10/h4-5,7H,3,6
    ,8H2,1-2H3,(H,14,15);
    MHJQFKQGSAFLRZ-UHFFFAOYSA-N    		 CCCNC(=O)COc1ccc(Br)c(C)c1; CCCNC(=O)COc
    1ccc(c(c1)C)Br    		 2-(4-bromanyl-3-methyl-phenoxy)-~{N}-propyl-ethanamide
    42921 XF1
    CHEMBL4853536    		 2 C26 H20 Cl N3 O2 InChI=1S/C26H20ClN3O2/c1-
    2-10-32-23-12-19(11-21(27
    )14-23)25-13-20(24-8-4-3-
    6-18(24)15-28)17-30(26(25
    )31)22-7-5-9-29-16-22/h3-
    9,11-14,16-17H,2,10H2,1H3;
    KFGXONJZGIXSGH-UHFFFAOYSA-N    		 CCCOc1cc(cc(c1)Cl)C2=CC(=CN(C2=O)c3cccnc
    3)c4ccccc4C#N; CCCOc1cc(Cl)cc(c1)C2=CC(=
    CN(C2=O)c3cccnc3)c4ccccc4C#N; C2=C(c1c(C
    #N)cccc1)C=C(C(=O)N2c3cccnc3)c4cc(cc(OCC
    C)c4)Cl    		 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
    42922 XF2
    CHEMBL1179013
    ZINC000006092623    		 1 C8 H9 Cl N4 InChI=1S/C8H9ClN4/c9-7-3-
    1-6(2-4-7)5-12-13-8(10)11
    /h1-5H,(H4,10,11,13)/b12-
    5+;
    UYZKWRHTYCCDMP-LFYBBSHMSA-N    		 NC(=N)NN=Cc1ccc(Cl)cc1; Clc1ccc(/C=N/NC(
    =N)N)cc1; NC(=N)N/N=C/c1ccc(Cl)cc1; [H]/
    N=C(/N)\N/N=C/c1ccc(cc1)Cl; c1cc(ccc1C=N
    NC(=N)N)Cl    		 (2E)-2-[(4-chlorophenyl)methylidene]hydrazine-1-carboximidamide
    42923 XF3 1 C27 H37 N5 O6 S InChI=1S/C27H37N5O6S/c28-
    39(35,36)23-3-7-30(8-4-23
    )27(34)32-15-21-13-31(14-
    22(21)16-32)26(33)20-11-2
    4(19-1-2-19)29-25(12-20)3
    8-17-18-5-9-37-10-6-18/h1
    1-12,18-19,23H,1-10,13-17
    H2,(H2,28,35,36);
    YTKPJLNOKGGLQF-UHFFFAOYSA-N    		 NS(=O)(=O)C1CCN(CC1)C(=O)N1CC=2CN(CC=2C1
    )C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1; c1c(c
    c(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CN
    (C5)C(=O)N6CCC(CC6)S(=O)(=O)N; N[S](=O)(
    =O)C1CCN(CC1)C(=O)N2CC3=C(C2)CN(C3)C(=O)
    c4cc(OCC5CCOCC5)nc(c4)C6CC6    		 1-[5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrole-2(1H)-carbonyl]piperidine-4-sulfonamide
    42924 XF4 1 C27 H19 Cl N4 O4 InChI=1S/C27H19ClN4O4/c28
    -20-9-18(10-22(12-20)36-1
    6-17-5-2-1-3-6-17)23-11-1
    9(24-14-30-27(35)31-25(24
    )33)15-32(26(23)34)21-7-4
    -8-29-13-21/h1-15H,16H2,(
    H2,30,31,33,35);
    IVPUTCRGJCQUQU-UHFFFAOYSA-N    		 c1ccc(cc1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=O
    )c4cccnc4)C5=CNC(=O)NC5=O; Clc1cc(OCc2cc
    ccc2)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CN
    C(=O)NC5=O; C2(N(c1cnccc1)C=C(C=C2c3cc(c
    c(c3)OCc4ccccc4)Cl)C=5C(=O)NC(NC=5)=O)=O    		 (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione
    42925 XF5
    CHEMBL200234
    ZINC000004639456    		 2 C12 H15 N3 InChI=1S/C12H15N3/c1-2-11
    -10(4-5-14-11)12(3-1)15-8
    -6-13-7-9-15/h1-5,13-14H,
    6-9H2;
    YZKSXUIOKWQABW-UHFFFAOYSA-N    		 c2c1c(cccc1nc2)N3CCNCC3; C1CN(CCN1)c2ccc
    c3[nH]ccc23; c1cc2c(cc[nH]2)c(c1)N3CCNCC
    3    		 4-(PIPERAZIN-1-YL)-1H-INDOLE
    42926 XF6 1 C40 H46 N12 O17 P2 S InChI=1S/C40H46N12O17P2S/
    c1-17-10-22-23(11-18(17)2
    )52(27(55)9-6-20-4-7-21(8
    -5-20)36(59)47-40-49-48-1
    9(3)72-40)29-35(45-39(61)
    46-37(29)60)50(22)12-24(5
    3)30(56)25(54)13-66-70(62
    ,63)69-71(64,65)67-14-26-
    31(57)32(58)38(68-26)51-1
    6-44-28-33(41)42-15-43-34
    (28)51/h4-5,7-8,10-11,15-
    16,24-26,29-32,38,53-54,5
    6-58H,6,9,12-14H2,1-3H3,(
    H,62,63)(H,64,65)(H2,41,4
    2,43)(H,46,60,61)(H,47,49
    ,59)/t24-,25+,26+,29?,30-
    ,31+,32+,38+/m0/s1;
    OBHYXXHEJBSBHN-OHMHGEJISA-N    		 Cc1sc(NC(=O)c2ccc(CCC(=O)N3[CH]4C(=O)NC(
    =O)N=C4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(
    =O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O
    )n6cnc7c(N)ncnc67)c8cc(C)c(C)cc38)cc2)nn
    1; Cc1cc2c(cc1C)N(C3C(=O)NC(=O)N=C3N2CC(
    C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cn
    c6c5ncnc6N)O)O)O)O)O)C(=O)CCc7ccc(cc7)C(
    =O)Nc8nnc(s8)C; Cc1nnc(NC(=O)c2ccc(CCC(=
    O)N3c4cc(C)c(C)cc4N(CC(O)C(O)C(O)COP(=O)
    (O)OP(=O)(O)OCC4OC(n5cnc6c(N)ncnc65)C(O)
    C4O)C4=NC(=O)NC(=O)C43)cc2)s1; Cc1cc2c(c
    c1C)N(C3C(=O)NC(=O)N=C3N2C[C@@H]([C@@H](
    [C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]
    ([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)
    O)C(=O)CCc7ccc(cc7)C(=O)Nc8nnc(s8)C; Cc1
    sc(NC(=O)c2ccc(CCC(=O)N3[C@@H]4C(=O)NC(=
    O)N=C4N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O
    )(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[
    C@@H]5O)n6cnc7c(N)ncnc67)c8cc(C)c(C)cc38
    )cc2)nn1    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-5-[(4aS)-7,8-dimethyl-5-(3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}propanoyl)-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    42927 XF7
    CHEMBL5180524    		 1 C27 H18 Cl2 N4 O4 InChI=1S/C27H18Cl2N4O4/c2
    8-19-8-17(9-21(11-19)37-1
    5-16-4-1-2-6-24(16)29)22-
    10-18(23-13-31-27(36)32-2
    5(23)34)14-33(26(22)35)20
    -5-3-7-30-12-20/h1-14H,15
    H2,(H2,31,32,34,36);
    NFXZAFCZOMISJH-UHFFFAOYSA-N    		 c1ccc(c(c1)COc2cc(cc(c2)Cl)C3=CC(=CN(C3=
    O)c4cccnc4)C5=CNC(=O)NC5=O)Cl; C2(N(c1cn
    ccc1)C=C(C=C2c3cc(cc(c3)OCc4ccccc4Cl)Cl)
    C=5C(=O)NC(=O)NC=5)=O; Clc1cc(OCc2ccccc2
    Cl)cc(c1)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(
    =O)NC5=O    		 (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione
    42928 XF8 2 C28 H42 N4 O9 S2 InChI=1S/C28H42N4O9S2/c1-
    17(2)14-21(31-26(36)41-16
    -27(3,4)42-20-8-6-5-7-9-2
    0)24(34)32-22(15-18-12-13
    -29-23(18)33)28(37,43(38,
    39)40)25(35)30-19-10-11-1
    9/h5-9,17-19,21-22,37H,10
    -16H2,1-4H3,(H,29,33)(H,3
    0,35)(H,31,36)(H,32,34)(H
    ,38,39,40)/t18-,21-,22-,2
    8-/m0/s1;
    MVHBODFTFWPKCE-ZYAAQSTJSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)[C@](C(=O)NC2CC2)(O)S(=O)(=O)O)NC(=O)O
    CC(C)(C)Sc3ccccc3; CC(C)C[CH](NC(=O)OCC(
    C)(C)Sc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)
    [C](O)(C(=O)NC3CC3)[S](O)(=O)=O; CC(C)C[
    C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@
    H](C[C@@H]2CCNC2=O)[C@@](O)(C(=O)NC3CC3)
    [S](O)(=O)=O; CC(C)CC(C(=O)NC(CC1CCNC1=O
    )C(C(=O)NC2CC2)(O)S(=O)(=O)O)NC(=O)OCC(C
    )(C)Sc3ccccc3; CC(C)CC(NC(=O)OCC(C)(C)Sc
    1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)(C(=O)NC1
    CC1)S(=O)(=O)O    		 (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
    42929 XF9 1 C24 H26 Cl N5 O5 S InChI=1S/C24H26ClN5O5S/c1
    -36(33,34)20-9-15(8-19(25
    )11-20)14-35-24(32)29-6-4
    -17-12-30(13-18(17)5-7-29
    )23(31)16-2-3-21-22(10-16
    )27-28-26-21/h2-3,8-11,17
    -18H,4-7,12-14H2,1H3,(H,2
    6,27,28);
    PRIDUUZUQRLXCV-UHFFFAOYSA-N    		 C[S](=O)(=O)c1cc(Cl)cc(COC(=O)N2CC[C@@H]
    3CN(C[C@@H]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1
    ; C[S](=O)(=O)c1cc(Cl)cc(COC(=O)N2CC[CH]
    3CN(C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4)c1;
    CS(=O)(=O)c1cc(cc(Cl)c1)COC(=O)N1CCC2CN(
    CC2CC1)C(=O)c1cc2nn[NH]c2cc1; CS(=O)(=O)
    c1cc(cc(c1)Cl)COC(=O)N2CCC3CN(CC3CC2)C(=
    O)c4ccc5c(c4)nn[nH]5; CS(=O)(=O)c1cc(cc(
    c1)Cl)COC(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C
    (=O)c4ccc5c(c4)nn[nH]5    		 [3-chloro-5-(methanesulfonyl)phenyl]methyl (3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
    42930 XFA
    CHEMBL3545569
    ZINC000199235011    		 2 C28 H31 Cl2 N5 O3 InChI=1S/C28H31Cl2N5O3/c1
    -31-13-14-32-27(36)18-34(
    19-28(37)33(2)35-16-20-5-
    3-4-6-21(20)17-35)25-15-2
    3(30)9-12-26(25)38-24-10-
    7-22(29)8-11-24/h3-12,15,
    31H,13-14,16-19H2,1-2H3,(
    H,32,36);
    AOQCCSFIEWPXMC-UHFFFAOYSA-N    		 c1cc(Cl)cc(c1Oc2ccc(cc2)Cl)N(CC(=O)NCCNC
    )CC(N(N3Cc4c(C3)cccc4)C)=O; CNCCNC(=O)CN
    (CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc
    (cc4)Cl)Cl; CNCCNC(=O)CN(CC(=O)N(C)N1Cc2
    ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4    		 2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide
    42931 XFB 2 C25 H27 N7 O3 InChI=1S/C25H27N7O3/c1-15
    -17(10-31-12-19(33)14-35-
    31)11-32(29-15)23-7-8-26-
    25(28-23)27-18-5-6-22-20(
    9-18)21(13-30(22)2)24(34)
    16-3-4-16/h5-9,11,13,16,1
    9,33H,3-4,10,12,14H2,1-2H
    3,(H,26,27,28)/t19-/m0/s1;
    YCZUBLQESBVOSH-IBGZPJMESA-N    		 Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(cn4C)
    C(=O)C5CC5)CN6CC(CO6)O; Cc1c(cn(n1)c2ccn
    c(n2)Nc3ccc4c(c3)c(cn4C)C(=O)C5CC5)CN6C[
    C@@H](CO6)O; Cn1cc(C(=O)C2CC2)c3cc(Nc4nc
    cc(n4)n5cc(CN6C[CH](O)CO6)c(C)n5)ccc13;
    Cn1cc(C(=O)C2CC2)c3cc(Nc4nccc(n4)n5cc(CN
    6C[C@H](O)CO6)c(C)n5)ccc13    		 SKI-O-592;
    cyclopropyl-[1-methyl-5-[[4-[3-methyl-4-[[(4S)-4-oxidanyl-1,2-oxazolidin-2-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]methanone
    42932 XFC
    ZINC000584905759    		 0 C10 H13 F N3 O8 P InChI=1S/C10H13FN3O8P/c11
    -6-7(16)5(3-21-23(18,19)2
    0)22-9(6)14-1-4(2-15)8(12
    )13-10(14)17/h1-2,5-7,9,1
    6H,3H2,(H2,12,13,17)(H2,1
    8,19,20)/t5-,6+,7-,9-/m1/
    s1;
    WSKADZNTLMTFQS-JVZYCSMKSA-N    		 C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O
    )F)N)C=O; NC1=NC(=O)N(C=C1C=O)[CH]2O[CH]
    (CO[P](O)(O)=O)[CH](O)[CH]2F; NC1=NC(=O)
    N(C=C1C=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C
    @@H](O)[C@@H]2F; C1=C(C(=NC(=O)N1[C@H]2[
    C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F)N)C
    =O; P(O)(O)(=O)OCC2OC(N1C=C(C(=NC1=O)N)C
    =O)C(C2O)F    		 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-2-oxo-1,2-dihydropyrimidine-5-carbaldehyde
    42933 XFD
    CHEMBL4854767    		 2 C27 H20 Cl N3 O2 InChI=1S/C27H20ClN3O2/c28
    -22-10-20(11-24(13-22)33-
    17-18-7-8-18)26-12-21(25-
    6-2-1-4-19(25)14-29)16-31
    (27(26)32)23-5-3-9-30-15-
    23/h1-6,9-13,15-16,18H,7-
    8,17H2;
    UIXRRGFIAVPQEF-UHFFFAOYSA-N    		 c1ccc(c(c1)C#N)C2=CN(C(=O)C(=C2)c3cc(cc(
    c3)Cl)OCC4CC4)c5cccnc5; Clc1cc(OCC2CC2)c
    c(c1)C3=CC(=CN(C3=O)c4cccnc4)c5ccccc5C#N
    ; c1(c(cccc1)C#N)C5=CN(c2cnccc2)C(C(c3cc
    (cc(c3)OCC4CC4)Cl)=C5)=O    		 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile
    42934 XFE
    CHEMBL1173273
    ZINC000053296500    		 3 C11 H15 N5 InChI=1S/C11H15N5/c1-7-4-
    13-10-9(7)11(15-6-14-10)1
    6-3-2-8(12)5-16/h4,6,8H,2
    -3,5,12H2,1H3,(H,13,14,15
    )/t8-/m1/s1;
    SMTIKTZYKPWXQP-MRVPVSSYSA-N    		 Cc1c[nH]c2ncnc(N3CC[C@@H](N)C3)c12; n1cn
    c(c2c(cnc12)C)N3CCC(N)C3; Cc1c[nH]c2c1c(
    ncn2)N3CCC(C3)N; Cc1c[nH]c2c1c(ncn2)[N@]
    3CC[C@H](C3)N; Cc1c[nH]c2ncnc(N3CC[CH](N
    )C3)c12    		 (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
    42935 XFF 2 C24 H37 N3 O8 S2 InChI=1S/C24H37N3O8S2/c1-
    15(2)12-18(27-23(31)35-14
    -24(3,4)36-17-8-6-5-7-9-1
    7)21(29)26-19(22(30)37(32
    ,33)34)13-16-10-11-25-20(
    16)28/h5-9,15-16,18-19,22
    ,30H,10-14H2,1-4H3,(H,25,
    28)(H,26,29)(H,27,31)(H,3
    2,33,34)/t16-,18-,19-,22-
    /m0/s1;
    AGWHKDXHVADVIY-FUOQNJDISA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC(C)(C)Sc2ccccc2; CC(C)C[C@@H]
    (C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S
    (=O)(=O)O)NC(=O)OCC(C)(C)Sc2ccccc2; CC(C
    )C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[
    C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O
    )=O; CC(C)C[CH](NC(=O)OCC(C)(C)Sc1ccccc1
    )C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(
    =O)=O; CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)
    C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O    		 (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
    42936 XFG 6 C8 H18 B N2 O5 InChI=1S/C8H18BN2O5/c10-6
    -4-11-7(8(12)13)5(6)2-1-3
    -9(14,15)16/h5-7,11,14-16
    H,1-4,10H2,(H,12,13)/q-1/
    t5-,6+,7+/m1/s1;
    LCXKCSYMGHLIAH-VQVTYTSYSA-N    		 N[C@H]1CN[C@@H]([C@@H]1CCC[B-](O)(O)O)C(
    O)=O; N1CC(C(C1C(O)=O)CCC[B-](O)(O)O)N;
    [B-](CCCC1C(CNC1C(=O)O)N)(O)(O)O; N[CH]1
    CN[CH]([CH]1CCC[B-](O)(O)O)C(O)=O; [B-](
    CCC[C@@H]1[C@H](CN[C@@H]1C(=O)O)N)(O)(O)
    O    		 3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
    42937 XFH
    CHEMBL1615287
    ZINC000064744246    		 6 C22 H26 N4 InChI=1S/C22H26N4/c1-15-1
    0-20(26-21(23)11-15)9-8-1
    8-5-3-4-17(13-18)6-7-19-1
    2-16(2)25-22(24)14-19/h3-
    5,10-14H,6-9H2,1-2H3,(H2,
    23,26)(H2,24,25);
    JVYPSLPLMFVFFX-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)c2)
    c1; n1c(cc(cc1N)CCc2cccc(c2)CCc3nc(N)cc(
    c3)C)C; Cc1cc(nc(c1)N)CCc2cccc(c2)CCc3cc
    (nc(c3)N)C    		 6-(2-{3-[2-(2-amino-6-methylpyridin-4-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
    42938 XFI
    CHEMBL1210329
    ZINC000058603088    		 1 C33 H42 N4 O5 S InChI=1S/C33H42N4O5S/c1-2
    4(32(39)35-27-16-8-4-9-17
    -27)34-23-31(38)30(21-25-
    13-6-3-7-14-25)36-33(40)2
    6-15-12-20-29(22-26)37(43
    (2,41)42)28-18-10-5-11-19
    -28/h3,5-7,10-15,18-20,22
    ,24,27,30-31,34,38H,4,8-9
    ,16-17,21,23H2,1-2H3,(H,3
    5,39)(H,36,40)/t24-,30-,3
    1+/m0/s1;
    PSSKPAZTPVDDNS-RJSONGRPSA-N    		 C[CH](NC[CH](O)[CH](Cc1ccccc1)NC(=O)c2cc
    cc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)NC4CC
    CCC4; CC(C(=O)NC1CCCCC1)NCC(C(Cc2ccccc2)
    NC(=O)c3cccc(c3)N(c4ccccc4)S(=O)(=O)C)O;
    C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O
    )c2cccc(c2)N(c3ccccc3)[S](C)(=O)=O)C(=O)
    NC4CCCCC4; O=C(NC1CCCCC1)C(NCC(O)C(NC(=O
    )c3cccc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4cccc
    c4)C; C[C@@H](C(=O)NC1CCCCC1)NC[C@H]([C@
    H](Cc2ccccc2)NC(=O)c3cccc(c3)N(c4ccccc4)
    S(=O)(=O)C)O    		 N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE
    42939 XFJ
    CHEMBL1615288
    ZINC000064744247    		 29 C21 H25 N5 InChI=1S/C21H25N5/c1-14-7
    -18(25-20(22)9-14)5-3-16-
    11-17(13-24-12-16)4-6-19-
    8-15(2)10-21(23)26-19/h7-
    13H,3-6H2,1-2H3,(H2,22,25
    )(H2,23,26);
    KZHFSPGMRFCRCE-UHFFFAOYSA-N    		 Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc(cc(n3)N
    )C; Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3
    )c2)c1; n1c(N)cc(cc1CCc2cc(cnc2)CCc3nc(N
    )cc(c3)C)C    		 6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)
    42940 XFK
    CHEMBL1615289
    ZINC000064744249    		 13 C21 H25 N5 InChI=1S/C21H25N5/c1-14-7
    -19(26-20(22)8-14)6-5-18-
    10-17(12-24-13-18)4-3-16-
    9-15(2)25-21(23)11-16/h7-
    13H,3-6H2,1-2H3,(H2,22,26
    )(H2,23,25);
    RDXKSGCNYFTVRW-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)
    c1; n1c(cc(cc1N)CCc2cc(cnc2)CCc3nc(N)cc(
    c3)C)C; Cc1cc(nc(c1)N)CCc2cc(cnc2)CCc3cc
    (nc(c3)N)C    		 6-(2-{5-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-3-yl}ethyl)-4-methylpyridin-2-amine
    42941 XFL
    CHEMBL1615290
    ZINC000064744251    		 2 C21 H25 N5 InChI=1S/C21H25N5/c1-14-1
    0-18(25-20(22)12-14)8-6-1
    6-4-3-5-17(24-16)7-9-19-1
    1-15(2)13-21(23)26-19/h3-
    5,10-13H,6-9H2,1-2H3,(H2,
    22,25)(H2,23,26);
    NHAXZADCONDMKK-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cccc(CCc3cc(C)cc(N)n3)n2)
    c1; Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(cc(
    n3)N)C; n1c(N)cc(cc1CCc2nc(ccc2)CCc3nc(N
    )cc(c3)C)C    		 6,6'-(pyridine-2,6-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine)
    42942 XFM
    CHEMBL1615291
    ZINC000064744296    		 6 C21 H25 N5 InChI=1S/C21H25N5/c1-14-1
    0-19(26-20(22)11-14)9-8-1
    8-5-3-4-17(25-18)7-6-16-1
    2-15(2)24-21(23)13-16/h3-
    5,10-13H,6-9H2,1-2H3,(H2,
    22,26)(H2,23,24);
    ZMKGFXFDYMNDSP-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cccc(CCc3cc(C)nc(N)c3)n2)
    c1; Cc1cc(nc(c1)N)CCc2cccc(n2)CCc3cc(nc(
    c3)N)C; n1c(cc(cc1N)CCc2nc(ccc2)CCc3nc(N
    )cc(c3)C)C    		 6-(2-{6-[2-(2-amino-6-methylpyridin-4-yl)ethyl]pyridin-2-yl}ethyl)-4-methylpyridin-2-amine
    42943 XFN
    CHEMBL1615292
    ZINC000064744205    		 17 C22 H27 N5 InChI=1S/C22H27N5/c1-14-7
    -19(26-21(24)9-14)5-3-16-
    11-17(13-18(23)12-16)4-6-
    20-8-15(2)10-22(25)27-20/
    h7-13H,3-6,23H2,1-2H3,(H2
    ,24,26)(H2,25,27);
    WZQDEYWNUPXXDO-UHFFFAOYSA-N    		 Cc1cc(N)nc(CCc2cc(N)cc(CCc3cc(C)cc(N)n3)
    c2)c1; n1c(N)cc(cc1CCc2cc(cc(N)c2)CCc3nc
    (N)cc(c3)C)C; Cc1cc(nc(c1)N)CCc2cc(cc(c2
    )N)CCc3cc(cc(n3)N)C    		 6,6'-[(5-aminobenzene-1,3-diyl)diethane-2,1-diyl]bis(4-methylpyridin-2-amine)
    42944 XFO 2 C28 H38 N4 O6 S InChI=1S/C28H38N4O6S/c29-
    39(35,36)24-3-7-31(8-4-24
    )27(33)20-11-22-15-32(16-
    23(22)12-20)28(34)21-13-2
    5(19-1-2-19)30-26(14-21)3
    8-17-18-5-9-37-10-6-18/h1
    3-14,18-20,24H,1-12,15-17
    H2,(H2,29,35,36);
    WFZJNKMOAPOAFU-UHFFFAOYSA-N    		 N[S](=O)(=O)C1CCN(CC1)C(=O)C2CC3=C(C2)CN
    (C3)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6; NS
    (=O)(=O)C1CCN(CC1)C(=O)C1CC=2CN(CC=2C1)C
    (=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1; c1c(cc(
    nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CC(C
    5)C(=O)N6CCC(CC6)S(=O)(=O)N    		 1-(2-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrole-5-carbonyl)piperidine-4-sulfonamide
    42945 XFP 6 C9 H19 B N O5 InChI=1S/C9H19BNO5/c12-9(
    13)8-7(4-2-6-11-8)3-1-5-1
    0(14,15)16/h7-8,11,14-16H
    ,1-6H2,(H,12,13)/q-1/t7-,
    8+/m1/s1;
    WAXQJKOVLQGAHJ-SFYZADRCSA-N    		 OC(C1C(CCCN1)CCC[B-](O)(O)O)=O; [B-](CCC
    C1CCCNC1C(=O)O)(O)(O)O; OC(=O)[CH]1NCCC[
    CH]1CCC[B-](O)(O)O; [B-](CCC[C@@H]1CCCN[
    C@@H]1C(=O)O)(O)(O)O; OC(=O)[C@H]1NCCC[C
    @H]1CCC[B-](O)(O)O    		 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide
    42946 XFR 2 C24 H37 N3 O8 S2 InChI=1S/C24H37N3O8S2/c1-
    15(2)12-18(27-23(31)35-14
    -24(3,4)36-17-8-6-5-7-9-1
    7)21(29)26-19(22(30)37(32
    ,33)34)13-16-10-11-25-20(
    16)28/h5-9,15-16,18-19,22
    ,30H,10-14H2,1-4H3,(H,25,
    28)(H,26,29)(H,27,31)(H,3
    2,33,34)/t16-,18-,19-,22+
    /m0/s1;
    AGWHKDXHVADVIY-JLEJFLCFSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OCC(C)(C)Sc2ccccc2; CC(C)C[C@@H]
    (C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(
    =O)(=O)O)NC(=O)OCC(C)(C)Sc2ccccc2; CC(C)
    C[CH](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[CH
    ](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O; CC(
    C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC
    1CCNC1=O)C(O)S(=O)(=O)O; CC(C)C[C@H](NC(
    =O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@@H](C[C@@
    H]2CCNC2=O)[C@H](O)[S](O)(=O)=O    		 (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    42947 XFS 1 C20 H14 O5 InChI=1S/C20H14O5/c1-12-5
    -7-17-15(9-12)16(11-19(21
    )22)18(25-17)8-6-13-3-2-4
    -14(10-13)20(23)24/h2-5,7
    ,9-10H,11H2,1H3,(H,21,22)
    (H,23,24);
    WONLGTPKYNWPCG-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)O)C
    C(=O)O; Cc1ccc2oc(C#Cc3cccc(c3)C(O)=O)c(
    CC(O)=O)c2c1; c1(cc(ccc1)C(O)=O)C#Cc2oc3
    c(c2CC(O)=O)cc(C)cc3    		 3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid
    42948 XFT 1 C27 H30 Cl2 N6 O3 InChI=1S/C27H30Cl2N6O3/c2
    8-22-7-5-18(13-23(22)29)1
    5-30-25(36)16-35-17-31-24
    -8-6-20(14-21(24)26(35)37
    )33-9-11-34(12-10-33)27(3
    8)32-19-3-1-2-4-19/h5-8,1
    3-14,17,19H,1-4,9-12,15-1
    6H2,(H,30,36)(H,32,38);
    UWCUJOFCPOGYGA-UHFFFAOYSA-N    		 Clc1ccc(CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN
    (CC4)C(=O)NC5CCCC5)cc1Cl; O=C(NC1CCCC1)N
    1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3ccc(Cl)c(
    Cl)c3)C=Nc2cc1; c1cc(c(cc1CNC(=O)CN2C=Nc
    3ccc(cc3C2=O)N4CCN(CC4)C(=O)NC5CCCC5)Cl)
    Cl    		 N-cyclopentyl-4-[3-(2-{[(3,4-dichlorophenyl)methyl]amino}-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-6-yl]piperazine-1-carboxamide
    42949 XFU 14 C25 H24 F4 N4 O InChI=1S/C25H24F4N4O/c26-
    20-4-1-3-18(13-20)14-31-1
    2-9-22-21(16-31)23(34)33(
    24-30-10-2-11-32(22)24)15
    -17-5-7-19(8-6-17)25(27,2
    8)29/h1,3-8,13H,2,9-12,14
    -16H2;
    HVYZWRNDSSHYMR-UHFFFAOYSA-N    		 c1cc(cc(c1)F)CN2CCC3=C(C2)C(=O)N(C4=NCCC
    N34)Cc5ccc(cc5)C(F)(F)F; Fc1cccc(CN2CCC3
    =C(C2)C(=O)N(Cc4ccc(cc4)C(F)(F)F)C5=NCCC
    N35)c1    		 5-[(3-fluorophenyl)methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]-1,5,9,11-tetrazatricyclo[8.4.0.0^{2,7}]tetradeca-2(7),10-dien-8-one
    42950 XFV
    ZINC000001674494    		 8 C3 H6 O2 S InChI=1S/C3H6O2S/c4-6(5)2
    -1-3-6/h1-3H2;
    FCFMKFHUNDYKEG-UHFFFAOYSA-N    		 O=S1(CCC1)=O; C1CS(=O)(=O)C1; O=[S]1(=O)
    CCC1    		 1lambda~6~-thietane-1,1-dione
    42951 XFW
    ZINC000098209608    		 0 C5 H13 N3 O2 InChI=1S/C5H13N3O2/c6-3(5
    (9)10)1-2-4(7)8/h3-4H,1-2
    ,6-8H2,(H,9,10)/t3-/m0/s1;
    JBMDZSNFTLLGKG-VKHMYHEASA-N    		 O=C(O)C(N)CCC(N)N; NC(N)CC[CH](N)C(O)=O;
    C(CC(N)N)C(C(=O)O)N; C(CC(N)N)[C@@H](C(
    =O)O)N; NC(N)CC[C@H](N)C(O)=O    		 (2S)-2,5,5-tris(azanyl)pentanoic acid
    42952 XFY 1 C17 H15 N5 O2 InChI=1S/C17H15N5O2/c1-23
    -12-7-11(8-13(9-12)24-2)1
    9-16-17-21-18-10-22(17)15
    -6-4-3-5-14(15)20-16/h3-1
    0H,1-2H3,(H,19,20);
    UWXDWSPCLZGLPQ-UHFFFAOYSA-N    		 COc1cc(cc(c1)OC)Nc2c3nncn3c4ccccc4n2; CO
    c1cc(Nc2nc3ccccc3n4cnnc24)cc(OC)c1; COc1
    cc(cc(OC)c1)Nc1nc2ccccc2n2cnnc12    		 (10S)-N-(3,5-dimethoxyphenyl)[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
    42953 XFZ 3 C10 H14 N8 InChI=1S/C10H14N8/c11-9(1
    2)17-15-5-7-2-1-3-8(4-7)6
    -16-18-10(13)14/h1-6H,(H4
    ,11,12,17)(H4,13,14,18)/b
    15-5+,16-6+;
    XMHHBYPIBVIERY-IAGONARPSA-N    		 NC(N)=NN=Cc1cccc(C=NN=C(N)N)c1; c1cc(cc(
    c1)C=NN=C(N)N)C=NN=C(N)N; c1cc(cc(c1)/C=
    N/N=C(N)N)/C=N/N=C(N)N; NC(N)=N\N=C\c1cc
    cc(/C=N/N=C(N)N)c1    		 Bis-1,3-phenyl guanylhydrazon;
    2-[(E)-[3-[(E)-[bis(azanyl)methylidenehydrazinylidene]methyl]phenyl]methylideneamino]guanidine
    42954 XG0
    ZINC000000897240    		 1 C22 H24 Cl N3 O InChI=1S/C22H24ClN3O/c1-2
    5-13-4-5-18(12-14-25)26-2
    2(27)20-7-3-2-6-19(20)21(
    24-26)15-16-8-10-17(23)11
    -9-16/h2-3,6-11,18H,4-5,1
    2-15H2,1H3/t18-/m0/s1;
    MBUVEWMHONZEQD-SFHVURJKSA-N    		 CN1CCCC(CC1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(
    cc4)Cl; CN1CCC[CH](CC1)N2N=C(Cc3ccc(Cl)c
    c3)c4ccccc4C2=O; Clc1ccc(cc1)CC1=NN(C(=O
    )c2ccccc21)C1CCCN(C)CC1; CN1CCC[C@@H](CC
    1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(cc4)Cl; CN
    1CCC[C@@H](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccc
    cc4C2=O    		 4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one
    42955 XG1
    ZINC000115621707    		 4 C14 H16 N4 InChI=1S/C14H16N4/c1-2-3-
    8-18-9-11-10-6-4-5-7-12(1
    0)16-14(15)13(11)17-18/h4
    -7,9H,2-3,8H2,1H3,(H2,15,
    16);
    BRUVQRFMAMBUDN-UHFFFAOYSA-N    		 n2c3c(c1cn(nc1c2N)CCCC)cccc3; CCCCn1cc2c
    3ccccc3nc(c2n1)N; CCCCn1cc2c3ccccc3nc(N)
    c2n1    		 2-butyl-2H-pyrazolo[3,4-c]quinolin-4-amine
    42956 XG2 1 C15 H19 Cl N2 O InChI=1S/C15H19ClN2O/c1-1
    0-7-14(19-9-11-5-6-17-18-
    11)12(8-13(10)16)15(2,3)4
    /h5-8H,9H2,1-4H3,(H,17,18
    );
    FAVDADVSTHHSOU-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)C(C)(C)C)OCc2cc[nH]n2; Cc1
    cc(OCc2cc[nH]n2)c(cc1Cl)C(C)(C)C; CC(C)(
    C)c1cc(Cl)c(C)cc1OCc1cc[NH]n1    		 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1H-pyrazole
    42957 XG3 10 C14 H9 Cl2 F3 N2 O2 InChI=1S/C14H9Cl2F3N2O2/c
    15-8-2-4-12(22)11(6-8)21-
    13(23)20-10-5-7(14(17,18)
    19)1-3-9(10)16/h1-6,22H,(
    H2,20,21,23);
    OUDXRNQPVSMGDW-UHFFFAOYSA-N    		 c1cc(c(cc1C(F)(F)F)NC(=O)Nc2cc(ccc2O)Cl)
    Cl; Oc1ccc(Cl)cc1NC(=O)Nc2cc(ccc2Cl)C(F)
    (F)F; Clc1ccc(cc1NC(=O)Nc1cc(Cl)ccc1O)C(
    F)(F)F    		 N-(5-chloro-2-hydroxyphenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]urea
    42958 XG4
    ZINC000032016794    		 128 C10 H17 N6 O12 P3 InChI=1S/C10H17N6O12P3/c1
    1-10-13-8-7(9(18)14-10)12
    -3-16(8)6-1-4(17)5(27-6)2
    -26-29(19,20)15-30(21,22)
    28-31(23,24)25/h3-6,17H,1
    -2H2,(H2,23,24,25)(H3,11,
    13,14,18)(H3,15,19,20,21,
    22)/t4-,5+,6+/m0/s1;
    DWGAAFQEGIMTIA-KVQBGUIXSA-N    		 O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1
    c2N=C(N)NC1=O)CC3O; c1nc2c(n1C3CC(C(O3)C
    OP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O
    )N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P
    @@](=O)(N[P@@](=O)(O)OP(=O)(O)O)O)O)N=C(
    NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@
    H](O)[C@@H](CO[P](O)(=O)N[P](O)(=O)O[P](
    O)(O)=O)O3; NC1=Nc2n(cnc2C(=O)N1)[CH]3C[
    CH](O)[CH](CO[P](O)(=O)N[P](O)(=O)O[P](O
    )(O)=O)O3    		 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine
    42959 XG5 2 C20 H26 N8 O6 InChI=1S/C20H26N8O6/c21-2
    6-25-12-1-2-15(16(7-12)28
    (33)34)23-5-3-13-8-22-9-1
    4(24-13)4-6-27-10-18(30)2
    0(32)19(31)17(27)11-29/h1
    -2,7-9,17-20,23,29-32H,3-
    6,10-11H2/t17-,18+,19-,20
    -/m1/s1;
    VRDSVTXDIGQKQB-IYWMVGAKSA-N    		 c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCc2
    cncc(n2)CCN3CC(C(C(C3CO)O)O)O; c1cc(c(cc
    1N=[N+]=[N-])[N+](=O)[O-])NCCc2cncc(n2)C
    CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O;
    OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2cncc(
    CCNc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-])n2;
    [O-][N+](=O)c1cc(\N=[N+]=[N-])ccc1NCCc1
    cncc(CCN2CC(O)C(O)C(O)C2CO)n1; OC[C@@H]1
    [C@@H](O)[C@H](O)[C@@H](O)CN1CCc2cncc(CC
    Nc3ccc(cc3[N+]([O-])=O)N=[N+]=[N-])n2    		 (2R,3R,4R,5S)-1-(2-{6-[2-(4-azido-2-nitroanilino)ethyl]pyrazin-2-yl}ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
    42960 XG6 1 C22 H22 F3 N5 O5 InChI=1S/C22H22F3N5O5/c23
    -22(24,25)35-16-4-1-14(2-
    5-16)12-34-20(32)30-9-7-2
    1(33,8-10-30)13-26-19(31)
    15-3-6-17-18(11-15)28-29-
    27-17/h1-6,11,33H,7-10,12
    -13H2,(H,26,31)(H,27,28,2
    9);
    BAKBMPGUDGLCHQ-UHFFFAOYSA-N    		 c1cc(ccc1COC(=O)N2CCC(CC2)(CNC(=O)c3ccc4
    c(c3)nn[nH]4)O)OC(F)(F)F; OC1(CCN(CC1)C(
    =O)OCc2ccc(OC(F)(F)F)cc2)CNC(=O)c3ccc4[n
    H]nnc4c3; FC(F)(F)Oc1ccc(cc1)COC(=O)N1CC
    C(O)(CC1)CNC(=O)c1cc2nn[NH]c2cc1    		 [4-(trifluoromethoxy)phenyl]methyl 4-{[(1H-benzotriazole-5-carbonyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
    42961 XG7 2 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-12
    -16(20-17(23)13-7-6-8-14(
    19)11-13)18(24)22(21(12)2
    )15-9-4-3-5-10-15/h3-11H,
    19H2,1-2H3,(H,20,23);
    LWAAUSFQUGYCJE-UHFFFAOYSA-N    		 CN1N(C(=O)C(=C1C)NC(=O)c2cccc(N)c2)c3ccc
    cc3; CC1=C(C(=O)N(N1C)c2ccccc2)NC(=O)c3c
    ccc(c3)N    		 3-azanyl-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide;
    3-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamide
    42962 XG8 1 C13 H14 N2 O3 S3 InChI=1S/C13H14N2O3S3/c14
    -11(8-19)13(16)15-21(17,1
    8)10-4-1-3-9(7-10)12-5-2-
    6-20-12/h1-7,11,19H,8,14H
    2,(H,15,16)/t11-/m0/s1;
    SSWPXZNBBMHIKF-NSHDSACASA-N    		 N[CH](CS)C(=O)N[S](=O)(=O)c1cccc(c1)c2sc
    cc2; c1cc(cc(c1)S(=O)(=O)NC(=O)[C@H](CS)
    N)c2cccs2; SCC(N)C(=O)NS(=O)(=O)c1cccc(c
    1)c1cccs1; c1cc(cc(c1)S(=O)(=O)NC(=O)C(C
    S)N)c2cccs2; N[C@@H](CS)C(=O)N[S](=O)(=O
    )c1cccc(c1)c2sccc2    		 N-[(3M)-3-(thiophen-2-yl)benzene-1-sulfonyl]-L-cysteinamide
    42963 XG9 1 C16 H19 Cl N2 O InChI=1S/C16H19ClN2O/c1-1
    1-7-15(13(8-14(11)17)16(2
    ,3)4)20-9-12-5-6-18-10-19
    -12/h5-8,10H,9H2,1-4H3;
    PQGHKSKSASEMKX-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)C(C)(C)C)OCc2ccncn2; CC(C)
    (C)c1cc(Cl)c(C)cc1OCc1ccncn1; Cc1cc(OCc2
    ccncn2)c(cc1Cl)C(C)(C)C    		 4-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyrimidine
    42964 XGA
    ZINC000058639169    		 0 C14 H16 N5 O7 P InChI=1S/C14H16N5O7P/c15-
    14-17-7-2-9-8(1-6(7)13(21
    )18-14)16-5-19(9)12-3-10(
    20)11(26-12)4-25-27(22,23
    )24/h1-2,5,10-12,20H,3-4H
    2,(H2,22,23,24)(H3,15,17,
    18,21)/t10-,11+,12+/m0/s1;
    WZVWDCOJGSHXAJ-QJPTWQEYSA-N    		 c1c2c(cc3c1ncn3C4CC(C(O4)COP(=O)(O)O)O)N
    =C(NC2=O)N; c1c2c(cc3c1ncn3[C@H]4C[C@@H]
    ([C@H](O4)COP(=O)(O)O)O)N=C(NC2=O)N; NC1
    =Nc2cc3n(cnc3cc2C(=O)N1)[C@H]4C[C@H](O)[
    C@@H](CO[P](O)(O)=O)O4; O=C2c3cc1ncn(c1c
    c3N=C(N)N2)C4OC(C(O)C4)COP(=O)(O)O; NC1=
    Nc2cc3n(cnc3cc2C(=O)N1)[CH]4C[CH](O)[CH]
    (CO[P](O)(O)=O)O4    		 6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
    42965 XGB 1 C7 H6 Br N3 InChI=1S/C7H6BrN3/c8-4-1-
    2-5-6(3-4)11-7(9)10-5/h1-
    3H,(H3,9,10,11);
    YLKNNXAMJFCCPY-UHFFFAOYSA-N    		 Nc1[nH]c2cc(Br)ccc2n1; c1cc2c(cc1Br)[nH]
    c(n2)N    		 6-bromo-1H-benzo[d]imidazol-2-amine;
    6-bromanyl-1H-benzimidazol-2-amine
    42966 XGC 1 C15 H17 N3 O4 S2 InChI=1S/C15H17N3O4S2/c1-
    22-14-6-5-11(8-17-14)10-3
    -2-4-12(7-10)24(20,21)18-
    15(19)13(16)9-23/h2-8,13,
    23H,9,16H2,1H3,(H,18,19)/
    t13-/m0/s1;
    LQDUHWTWGXAMOC-ZDUSSCGKSA-N    		 COc1ccc(cn1)c2cccc(c2)S(=O)(=O)NC(=O)C(C
    S)N; COc1ccc(cn1)c1cccc(c1)S(=O)(=O)NC(=
    O)C(N)CS; COc1ccc(cn1)c2cccc(c2)S(=O)(=O
    )NC(=O)[C@H](CS)N; COc1ccc(cn1)c2cccc(c2
    )[S](=O)(=O)NC(=O)[CH](N)CS; COc1ccc(cn1
    )c2cccc(c2)[S](=O)(=O)NC(=O)[C@@H](N)CS    		 N-[(3M)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-L-cysteinamide
    42967 XGD
    CHEMBL5091326    		 1 C33 H32 N6 O5 S InChI=1S/C33H32N6O5S/c1-3
    8(2)33(41)26-10-7-9-24(21
    -26)25-14-15-30(44-3)31(2
    2-25)45(42,43)37-27-11-6-
    8-23(20-27)16-17-34-32(40
    )28-12-4-5-13-29(28)39-35
    -18-19-36-39/h4-15,18-22,
    37H,16-17H2,1-3H3,(H,34,4
    0);
    AMTAVIZAVFJXIJ-UHFFFAOYSA-N    		 CN(C)C(=O)c1cccc(c1)c2ccc(c(c2)S(=O)(=O)
    Nc3cccc(c3)CCNC(=O)c4ccccc4n5nccn5)OC; N
    (C(=O)c1ccccc1n2nccn2)CCc5cc(NS(c4cc(c3c
    c(C(=O)N(C)C)ccc3)ccc4OC)(=O)=O)ccc5; CO
    c1ccc(cc1[S](=O)(=O)Nc2cccc(CCNC(=O)c3cc
    ccc3n4nccn4)c2)c5cccc(c5)C(=O)N(C)C    		 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide
    42968 XGE
    CHEMBL447597
    ZINC000000967595    		 3 C10 H18 O InChI=1S/C10H18O/c1-8-4-6
    -9(7-5-8)10(2,3)11/h4,9,1
    1H,5-7H2,1-3H3/t9-/m1/s1;
    WUOACPNHFRMFPN-SECBINFHSA-N    		 CC1=CC[C@H](CC1)C(C)(C)O; CC1=CCC(CC1)C(
    C)(C)O; CC1=CC[CH](CC1)C(C)(C)O; CC1=CCC
    (CC1)C(O)(C)C    		 alpha-TERPINEOL;
    2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol
    42969 XGF 1 C7 H5 Br N2 O InChI=1S/C7H5BrN2O/c8-4-1
    -2-6-5(3-4)10-7(9)11-6/h1
    -3H,(H2,9,10);
    HMRSJGDFTOUVBW-UHFFFAOYSA-N    		 Nc1oc2ccc(Br)cc2n1; c1cc2c(cc1Br)nc(o2)N 5-bromobenzo[d]oxazol-2-amine;
    5-bromanyl-1,3-benzoxazol-2-amine
    42970 XGG 2 C21 H20 N2 O3 S InChI=1S/C21H20N2O3S/c1-2
    -21(9-10-21)13-26-18-8-7-
    14(11-22-18)17-12-27-19(2
    3-17)15-5-3-4-6-16(15)20(
    24)25/h3-8,11-12H,2,9-10,
    13H2,1H3,(H,24,25);
    NMOXDKZFTLXESP-UHFFFAOYSA-N    		 CCC1(CC1)COc1ccc(cn1)c1csc(n1)c1ccccc1C(
    =O)O; CCC1(CC1)COc2ccc(cn2)c3csc(n3)c4cc
    ccc4C(O)=O; CCC1(CC1)COc2ccc(cn2)c3csc(n
    3)c4ccccc4C(=O)O    		 (2P)-2-[(4P)-4-{6-[(1-ethylcyclopropyl)methoxy]pyridin-3-yl}-1,3-thiazol-2-yl]benzoic acid
    42971 XGH
    CHEMBL4214210    		 4 C23 H23 F7 N2 O5 S2 InChI=1S/C23H23F7N2O5S2/c
    1-20(2,34)12-31-19(33)10-
    15-11-32(39(36,37)16-6-4-
    14(24)5-7-16)17-8-3-13(9-
    18(17)38-15)21(35,22(25,2
    6)27)23(28,29)30/h3-9,15,
    34-35H,10-12H2,1-2H3,(H,3
    1,33)/t15-/m0/s1;
    XUCORPNQMQOUMD-HNNXBMFYSA-N    		 CC(C)(CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(C(F
    )(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O
    ; CC(C)(O)CNC(=O)C[CH]1CN(c2ccc(cc2S1)C(
    O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)
    cc3; FC(F)(F)C(c1ccc2c(c1)SC(CN2S(=O)(=O
    )c3ccc(cc3)F)CC(NCC(C)(C)O)=O)(O)C(F)(F)
    F; CC(C)(CNC(=O)CC1CN(c2ccc(cc2S1)C(C(F)
    (F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O;
    CC(C)(O)CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(
    O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)
    cc3    		 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
    42972 XGI 1 C22 H25 Cl N4 O3 InChI=1S/C22H25ClN4O3/c1-
    21(2,3)15-7-14(9-24)16(23
    )8-18(15)30-11-19-25-10-1
    7(26(19)4)20(28)27-6-5-22
    (27)12-29-13-22/h7-8,10H,
    5-6,11-13H2,1-4H3;
    CYYPKVUZNKPTRC-UHFFFAOYSA-N    		 Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C(=
    O)N3CCC34COC4; CC(C)(C)c1cc(c(cc1OCc2ncc
    (n2C)C(=O)N3CCC34COC4)Cl)C#N; O=C(N1CCC2
    1COC2)c1cnc(COc2cc(Cl)c(C#N)cc2C(C)(C)C)
    n1C    		 5-tert-butyl-2-chloro-4-{[1-methyl-5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-1H-imidazol-2-yl]methoxy}benzonitrile
    42973 XGJ 6 C2 H8 N4 InChI=1S/C2H8N4/c3-2-4-1-
    5-6-2/h2,4-6H,1,3H2/t2-/m
    1/s1;
    OKGXDOJTXCDXPH-UWTATZPHSA-N    		 NC1NNCN1; N[CH]1NCNN1; C1N[C@H](NN1)N; C
    1NC(NN1)N; N[C@H]1NCNN1    		 (3S)-1,2,4-triazolidin-3-amine
    42974 XGK 1 C15 H12 O3 InChI=1S/C15H12O3/c16-14-
    9-5-12(6-10-14)2-1-11-3-7
    -13(8-4-11)15(17)18/h1-10
    ,16H,(H,17,18);
    OCQXHCJFSAZJGC-UHFFFAOYSA-N    		 c1cc(ccc1C=Cc2ccc(cc2)O)C(=O)O; c1cc(ccc
    1/C=C/c2ccc(cc2)O)C(=O)O; OC(=O)c1ccc(/C
    =C/c2ccc(O)cc2)cc1; OC(=O)c1ccc(C=Cc2ccc
    (O)cc2)cc1    		 (E)-4-(4-hydroxystyryl)benzoic acid;
    4-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
    42975 XGL
    ZINC000058638777    		 0 C12 H16 N5 O6 P InChI=1S/C12H16N5O6P/c13-
    12-15-10-9(11(19)16-12)14
    -5-17(10)7-2-1-6(8(18)3-7
    )4-23-24(20,21)22/h1-2,5-
    8,18H,3-4H2,(H2,20,21,22)
    (H3,13,15,16,19)/t6-,7-,8
    +/m0/s1;
    FOPKVDVUUHAUSX-BIIVOSGPSA-N    		 c1nc2c(n1[C@@H]3C[C@H]([C@@H](C=C3)COP(=
    O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)
    N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3;
    c1nc2c(n1C3CC(C(C=C3)COP(=O)(O)O)O)N=C(
    NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C
    @@H](O)[C@H](CO[P](O)(O)=O)C=C3; O=P(O)(
    O)OCC3C=CC(n1c2N=C(NC(=O)c2nc1)N)CC3O    		 [(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
    42976 XGM
    CHEMBL4303316
    ZINC000005298729    		 2 C3 H7 N O2 InChI=1S/C3H7NO2/c1-2-3(5
    )4-6/h6H,2H2,1H3,(H,4,5);
    RSIPQHOWTCNEBI-UHFFFAOYSA-N    		 CCC(=O)NO N-hydroxypropanamide
    42977 XGN 3 C29 H34 F N3 O5 InChI=1S/C29H34FN3O5/c1-1
    8-12-21(30)13-19(2)28(18)
    38-25-7-6-20(29(3,4)36)14
    -22(25)23-17-32(5)26(34)1
    5-24(23)31-16-27(35)33-8-
    10-37-11-9-33/h6-7,12-15,
    17,31,36H,8-11,16H2,1-5H3;
    LOOFPBVYOVHBCL-UHFFFAOYSA-N    		 Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(
    =O)N4CCOCC4)C)C(C)(C)O)C)F; CN1C=C(C(=CC
    1=O)NCC(=O)N2CCOCC2)c3cc(ccc3Oc4c(C)cc(F
    )cc4C)C(C)(C)O    		 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one
    42978 XGO 1 C28 H30 N6 O3 InChI=1S/C28H30N6O3/c35-2
    7(17-5-7-23-25(9-17)31-32
    -30-23)33-10-19-20(11-33)
    22-13-34(12-21(19)22)28(3
    6)24-8-6-18(16-3-4-16)26(
    29-24)37-14-15-1-2-15/h5-
    9,15-16,19-22H,1-4,10-14H
    2,(H,30,31,32);
    DBRWJWIKNXFOGS-UHFFFAOYSA-N    		 O=C(N1C[CH]2[CH](C1)[CH]3CN(C[CH]23)C(=O
    )c4ccc(C5CC5)c(OCC6CC6)n4)c7ccc8[nH]nnc8
    c7; O=C(N1C[C@@H]2[C@H](C1)[C@H]3CN(C[C@
    @H]23)C(=O)c4ccc(C5CC5)c(OCC6CC6)n4)c7cc
    c8[nH]nnc8c7; c1cc2c(cc1C(=O)N3CC4C(C3)C
    5C4CN(C5)C(=O)c6ccc(c(n6)OCC7CC7)C8CC8)n
    n[nH]2; O=C(c1ccc(C2CC2)c(OCC2CC2)n1)N1C
    C2C3CN(CC3C2C1)C(=O)c1cc2nn[NH]c2cc1; c1
    cc2c(cc1C(=O)N3C[C@@H]4[C@H](C3)[C@@H]5[
    C@H]4CN(C5)C(=O)c6ccc(c(n6)OCC7CC7)C8CC8
    )nn[nH]2    		 [(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl][5-cyclopropyl-6-(cyclopropylmethoxy)pyridin-2-yl]methanone
    42979 XGP
    CHEMBL67622
    ZINC000003953999    		 5 C6 H13 O9 P InChI=1S/C6H13O9P/c7-1-2-
    3(8)4(9)5(10)6(14-2)15-16
    (11,12)13/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4+,5-,6+
    /m1/s1;
    HXXFSFRBOHSIMQ-DVKNGEFBSA-N    		 OC[CH]1O[CH](O[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; O=P(O)(OC1OC(C(O)C(O)C1O)CO)O; C
    ([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(
    =O)(O)O)O)O)O)O; C(C1C(C(C(C(O1)OP(=O)(O
    )O)O)O)O)O; OC[C@H]1O[C@@H](O[P](O)(O)=O
    )[C@H](O)[C@@H](O)[C@@H]1O    		 1-O-phosphono-beta-D-glucopyranose;
    1-O-phosphono-beta-D-glucose;
    1-O-phosphono-D-glucose;
    1-O-phosphono-glucose
    42980 XGQ 1 C15 H12 O3 InChI=1S/C15H12O3/c16-14-
    9-5-12(6-10-14)2-1-11-3-7
    -13(8-4-11)15(17)18/h1-10
    ,16H,(H,17,18);
    OCQXHCJFSAZJGC-UHFFFAOYSA-N    		 c1cc(ccc1C=Cc2ccc(cc2)O)C(=O)O; OC(=O)c1
    ccc(\C=C/c2ccc(O)cc2)cc1; c1cc(ccc1/C=C\
    c2ccc(cc2)O)C(=O)O; OC(=O)c1ccc(C=Cc2ccc
    (O)cc2)cc1    		 (Z)-4-(4-hydroxystyryl)benzoic acid;
    4-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
    42981 XGR
    ZINC000058638778    		 0 C12 H16 N5 O6 P InChI=1S/C12H16N5O6P/c13-
    12-15-10-9(11(19)16-12)14
    -5-17(10)7-2-1-6(8(18)3-7
    )4-23-24(20,21)22/h1-2,5-
    8,18H,3-4H2,(H2,20,21,22)
    (H3,13,15,16,19)/t6-,7-,8
    +/m1/s1;
    FOPKVDVUUHAUSX-PRJMDXOYSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)C=C3; c1nc2c(n1C3CC(C(C=C3)
    COP(=O)(O)O)O)N=C(NC2=O)N; c1nc2c(n1[C@H
    ]3C[C@@H]([C@H](C=C3)COP(=O)(O)O)O)N=C(N
    C2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H
    ](O)[C@@H](CO[P](O)(O)=O)C=C3    		 [(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
    42982 XGS
    ZINC000032628061    		 8 C2 H5 N O2 S InChI=1S/C2H5NO2S/c4-6(5)
    2-1-3-6/h3H,1-2H2;
    GNPXXOFTVXIOLF-UHFFFAOYSA-N    		 O=[S]1(=O)CCN1; O=S1(NCC1)=O; C1CS(=O)(=
    O)N1    		 1lambda~6~,2-thiazetidine-1,1-dione
    42983 XGT 2 C17 H13 N O2 S InChI=1S/C17H13NO2S/c1-11
    -6-8-12(9-7-11)16-18-15(1
    0-21-16)13-4-2-3-5-14(13)
    17(19)20/h2-10H,1H3,(H,19
    ,20);
    PFTDCOAFFPGHPH-UHFFFAOYSA-N    		 O=C(O)c1ccccc1c1csc(n1)c1ccc(C)cc1; Cc1c
    cc(cc1)c2scc(n2)c3ccccc3C(O)=O; Cc1ccc(c
    c1)c2nc(cs2)c3ccccc3C(=O)O    		 (2M)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]benzoic acid
    42984 XGU
    ZINC000058638779    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c12-
    11-14-9-8(10(18)15-11)13-
    4-16(9)7-2-1-5(17)6(23-7)
    3-22-24(19,20)21/h4-7,17H
    ,1-3H2,(H2,19,20,21)(H3,1
    2,14,15,18)/t5-,6+,7+/m0/
    s1;
    AHHGXXBXJPSOJX-RRKCRQDMSA-N    		 O=C2NC(=Nc1n(cnc12)C3OC(C(O)CC3)COP(=O)(
    O)O)N; c1nc2c(n1[C@H]3CC[C@@H]([C@H](O3)
    COP(=O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3CC[CH](O)[CH](CO[P](O)(O)=O
    )O3; c1nc2c(n1C3CCC(C(O3)COP(=O)(O)O)O)N
    =C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C
    C[C@H](O)[C@@H](CO[P](O)(O)=O)O3    		 2-AMINO-9-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE;
    2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL GUANINE
    42985 XGV
    CHEMBL5170155
    ZINC000001621830    		 2 C4 H5 N3 InChI=1S/C4H5N3/c5-4-2-1-
    3-6-7-4/h1-3H,(H2,5,7);
    LETVJWLLIMJADE-UHFFFAOYSA-N    		 c1cc(nnc1)N; Nc1cccnn1; Nc1nnccc1 pyridazin-3-amine
    42986 XGW 1 C22 H24 F3 N5 O4 InChI=1S/C22H24F3N5O4/c23
    -22(24,25)34-17-4-1-13(2-
    5-17)12-33-21(32)30-10-15
    -8-29(9-16(15)11-30)20(31
    )14-3-6-18-19(7-14)27-28-
    26-18/h1-2,4-5,14-16H,3,6
    -12H2,(H,26,27,28);
    LSUVFNHPOQJAGY-UHFFFAOYSA-N    		 c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)C4CCc
    5c(nn[nH]5)C4)OC(F)(F)F; c1cc(ccc1COC(=O
    )N2C[C@@H]3CN(C[C@H]3C2)C(=O)[C@@H]4CCc5
    c(nn[nH]5)C4)OC(F)(F)F; FC(F)(F)Oc1ccc(c
    c1)COC(=O)N1CC2CN(CC2C1)C(=O)C1CCc2[NH]n
    nc2C1; FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3C
    N(C[C@H]3C2)C(=O)[C@@H]4CCc5[nH]nnc5C4)c
    c1; FC(F)(F)Oc1ccc(COC(=O)N2C[CH]3CN(C[C
    H]3C2)C(=O)[CH]4CCc5[nH]nnc5C4)cc1    		 [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-[(5S)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
    42987 XGX 1 C28 H28 N4 O4 InChI=1S/C28H28N4O4/c1-4-
    17-5-11-21(23(13-17)27(34
    )32-20-9-6-18(7-10-20)25(
    29)30)22-12-8-19(14-24(22
    )28(35)36)26(33)31-15-16(
    2)3/h4-14,16H,1,15H2,2-3H
    3,(H3,29,30)(H,31,33)(H,3
    2,34)(H,35,36);
    FCTCJAGJUHHZDO-UHFFFAOYSA-N    		 CC(C)CNC(=O)c1ccc(c(c1)C(=O)O)c2ccc(cc2C
    (=O)Nc3ccc(cc3)C(=N)N)C=C; [H]/N=C(\c1cc
    c(cc1)NC(=O)c2cc(ccc2c3ccc(cc3C(=O)O)C(=
    O)NCC(C)C)C=C)/N; CC(C)CNC(=O)c1ccc(c(c1
    )C(O)=O)c2ccc(C=C)cc2C(=O)Nc3ccc(cc3)C(N
    )=N; O=C(Nc1ccc(cc1)C(=N)N)c1cc(C=C)ccc1
    c1ccc(cc1C(=O)O)C(=O)NCC(C)C    		 (1P)-2'-[(4-carbamimidoylphenyl)carbamoyl]-4'-ethenyl-4-[(2-methylpropyl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid;
    BCX2627
    42988 XGY 1 C4 H11 N3 InChI=1S/C4H11N3/c1-7-2-4
    (5)6-3-7/h4,6H,2-3,5H2,1H
    3/t4-/m0/s1;
    VFALPSXHULBHMC-BYPYZUCNSA-N    		 CN1C[C@H](NC1)N; CN1CC(NC1)N; CN1CN[C@H]
    (N)C1; CN1CN[CH](N)C1    		 (4S)-1-methylimidazolidin-4-amine
    42989 XGZ
    CHEMBL5268760
    ZINC000100066342    		 2 C17 H30 N2 O12 S InChI=1S/C17H30N2O12S/c1-
    4(21)18-5(3-32)16(29)19-7
    -9(23)8(22)6(2-20)30-17(7
    )31-15-13(27)11(25)10(24)
    12(26)14(15)28/h5-15,17,2
    0,22-28,32H,2-3H2,1H3,(H,
    18,21)(H,19,29)/t5-,6+,7+
    ,8+,9+,10-,11-,12+,13+,14
    +,15-,17+/m0/s1;
    MQBCDKMPXVYCGO-FQBKTPCVSA-N    		 CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[
    C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]2[C@H](O
    )[C@H](O)[C@@H](O)[C@H](O)[C@H]2O; CC(=O
    )NC(CS)C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O
    )O)O)O)CO)O)O; CC(=O)NC(CS)C(=O)NC1C(O)C
    (O)C(CO)OC1OC1C(O)C(O)C(O)C(O)C1O; CC(=O
    )N[CH](CS)C(=O)N[CH]1[CH](O)[CH](O)[CH](
    CO)O[CH]1O[CH]2[CH](O)[CH](O)[CH](O)[CH]
    (O)[CH]2O; CC(=O)N[C@@H](CS)C(=O)N[C@@H]
    1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C
    @H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O    		 Mycothiol;
    (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside
    42990 XH0 1 C23 H28 F3 N7 O4 S3 InChI=1S/C23H28F3N7O4S3/c
    1-15-29-31-33(30-15)14-18
    -12-19(23(24,25)26)4-2-17
    (18)3-5-20(34)32-9-6-16(7
    -10-32)8-11-39(35)22-28-1
    3-21(38-22)40(27,36)37/h2
    ,4,12-13,16H,3,5-11,14H2,
    1H3,(H2,27,36,37)/t39-/m1
    /s1;
    FMZIUIFYMJWAEE-LDLOPFEMSA-N    		 Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)CC[S@@
    ](=O)c4sc(cn4)[S](N)(=O)=O)C(F)(F)F)n1;
    O=S(N)(=O)c1cnc(s1)S(=O)CCC1CCN(CC1)C(=O
    )CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F; Cc1nnn
    (n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CCS(=O)c4
    ncc(s4)S(=O)(=O)N)C(F)(F)F; Cc1nnn(Cc2cc
    (ccc2CCC(=O)N3CCC(CC3)CC[S](=O)c4sc(cn4)
    [S](N)(=O)=O)C(F)(F)F)n1; Cc1nnn(n1)Cc2c
    c(ccc2CCC(=O)N3CCC(CC3)CC[S@@](=O)c4ncc(
    s4)S(=O)(=O)N)C(F)(F)F    		 2-{(R)-2-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfinyl}-1,3-thiazole-5-sulfonamide
    42991 XH1
    ZINC000001652952    		 1 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(2)
    6-4(5)7/h3H,1-2H3,(H3,5,6
    ,7);
    LZMATGARSSLFMQ-UHFFFAOYSA-N    		 CC(C)NC(N)=O; CC(C)NC(=O)N N-propan-2-ylurea
    42992 XH2
    CHEMBL3233397
    ZINC000098209609    		 1 C9 H14 O6 InChI=1S/C9H14O6/c10-2-1-
    5-3-9(15,8(13)14)4-6(11)7
    (5)12/h3,6-7,10-12,15H,1-
    2,4H2,(H,13,14)/t6-,7-,9+
    /m1/s1;
    HVNZLWXJZRWNGG-BHNWBGBOSA-N    		 C1C(C(C(=CC1(C(=O)O)O)CCO)O)O; OCCC1=C[C
    @](O)(C[C@@H](O)[C@@H]1O)C(O)=O; C1[C@H]
    ([C@@H](C(=C[C@]1(C(=O)O)O)CCO)O)O; O=C(
    O)C1(O)C=C(CCO)C(O)C(O)C1; OCCC1=C[C](O)
    (C[CH](O)[CH]1O)C(O)=O    		 (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid
    42993 XH3 1 C15 H11 N3 O3 InChI=1S/C15H11N3O3/c19-1
    0-5-3-4-9(8-10)16-14-13(1
    5(20)21)17-11-6-1-2-7-12(
    11)18-14/h1-8,19H,(H,16,1
    8)(H,20,21);
    BGYMHNWAGXBGBJ-UHFFFAOYSA-N    		 OC(=O)c1nc2ccccc2nc1Nc3cccc(O)c3; c1ccc2
    c(c1)nc(c(n2)Nc3cccc(c3)O)C(=O)O    		 3-[(3-hydroxyphenyl)amino]quinoxaline-2-carboxylic acid
    42994 XH4 3 C4 H10 N2 O InChI=1S/C4H10N2O/c7-3-4-
    1-2-5-6-4/h4-7H,1-3H2/t4-
    /m1/s1;
    FBDFRVVUQCCDAI-SCSAIBSYSA-N    		 OCC1NNCC1; C1CNNC1CO; OC[CH]1CCNN1; C1CN
    N[C@@H]1CO; OC[C@@H]1CCNN1    		 [(3R)-pyrazolidin-3-yl]methanol
    42995 XH5
    ZINC000006481415    		 2 C5 H8 N2 O2 InChI=1S/C5H8N2O2/c1-3-2-
    6-5(9)7-4(3)8/h3H,2H2,1H3
    ,(H2,6,7,8,9)/t3-/m0/s1;
    NBAKTGXDIBVZOO-VKHMYHEASA-N    		 C[C@H]1CNC(=O)NC1=O; O=C1NC(=O)C(C)CN1;
    CC1CNC(=O)NC1=O; C[CH]1CNC(=O)NC1=O    		 (5S)-5-methyl-1,3-diazinane-2,4-dione
    42996 XH6 1 C18 H19 Cl N2 O InChI=1S/C18H19ClN2O/c1-1
    1(2)14-9-15(19)12(3)8-18(
    14)22-10-17-13-6-4-5-7-16
    (13)20-21-17/h4-9,11H,10H
    2,1-3H3,(H,20,21);
    HBOLFNCNYFBJGH-UHFFFAOYSA-N    		 Cc1cc(c(cc1Cl)C(C)C)OCc2c3ccccc3[nH]n2;
    CC(C)c1cc(Cl)c(C)cc1OCc2n[nH]c3ccccc23;
    CC(C)c1cc(Cl)c(C)cc1OCc1n[NH]c2ccccc21    		 3-{[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]methyl}-1H-indazole
    42997 XH7
    ZINC000034099551    		 3 C5 H8 O2 S InChI=1S/C5H8O2S/c6-5(7)4
    -1-2-8-3-4/h4H,1-3H2,(H,6
    ,7)/t4-/m0/s1;
    BSNQHVPRAPQLSW-BYPYZUCNSA-N    		 C1CSC[C@H]1C(=O)O; O=C(O)C1CSCC1; C1CSCC
    1C(=O)O; OC(=O)[CH]1CCSC1; OC(=O)[C@H]1C
    CSC1    		 (3R)-thiolane-3-carboxylic acid
    42998 XH8
    CHEMBL4071836
    ZINC000584905751    		 7 C18 H20 N4 InChI=1S/C18H20N4/c19-18-
    8-7-16-6-5-15(11-17(16)22
    -18)13-21-10-2-4-14-3-1-9
    -20-12-14/h1,3,5-9,11-12,
    21H,2,4,10,13H2,(H2,19,22
    );
    SYLCHGGIDVOGEK-UHFFFAOYSA-N    		 Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1; c1cc(cnc
    1)CCCNCc2ccc3ccc(nc3c2)N    		 7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2-
    42999 XH9 2 C19 H19 Cl N4 O InChI=1S/C19H19ClN4O/c20-
    18-10-17(12-22-13-18)19(2
    5)24-7-3-6-23(8-9-24)14-1
    6-5-2-1-4-15(16)11-21/h1-
    2,4-5,10,12-13H,3,6-9,14H
    2;
    VIHXPVLCTFBBEL-UHFFFAOYSA-N    		 c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl
    )C#N; Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccc
    cc3C#N    		 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile
    43000 XHA 3 C18 H25 F3 N2 O4 InChI=1S/C18H25F3N2O4/c1-
    22-15(25)9-13-16(26)17(27
    )14(10-24)23(13)7-3-5-11-
    4-2-6-12(8-11)18(19,20)21
    /h2,4,6,8,13-14,16-17,24,
    26-27H,3,5,7,9-10H2,1H3,(
    H,22,25)/t13-,14-,16+,17-
    /m1/s1;
    CCWQIKVWFWMBMG-TXCZRRACSA-N    		 CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO
    )N1CCCc2cccc(c2)C(F)(F)F; CNC(=O)CC1C(C(
    C(N1CCCc2cccc(c2)C(F)(F)F)CO)O)O; CNC(=O
    )C[C@@H]1[C@@H]([C@@H]([C@H](N1CCCc2cccc
    (c2)C(F)(F)F)CO)O)O; CNC(=O)C[CH]1[CH](O
    )[CH](O)[CH](CO)N1CCCc2cccc(c2)C(F)(F)F    		 2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide
    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).