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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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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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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    42001
    XHJ    		 5 C3 H9 N3 InChI=1S/C3H9N3/c4-3-1-2-
    5-6-3/h3,5-6H,1-2,4H2/t3-
    /m0/s1;
    LVMKSXJAVMOGQR-VKHMYHEASA-N    		 NC1NNCC1; C1CNNC1N; C1CNN[C@@H]1N; N[CH]
    1CCNN1; N[C@@H]1CCNN1    		 (3S)-pyrazolidin-3-amine
    42002
    XHK    		 1 C13 H15 Cl N4 O InChI=1S/C13H15ClN4O/c1-1
    8-8-16-12(11(14)13(18)19)
    17-10-4-2-9(3-5-10)6-7-15
    /h2-5,8,17H,6-7,15H2,1H3;
    SGIPWPOFBZCITE-UHFFFAOYSA-N    		 ClC1=C(N=CN(C)C1=O)Nc1ccc(CCN)cc1; CN1C=
    NC(=C(C1=O)Cl)Nc2ccc(cc2)CCN; CN1C=NC(=C
    (Cl)C1=O)Nc2ccc(CCN)cc2    		 6-[4-(2-aminoethyl)anilino]-5-chloro-3-methylpyrimidin-4(3H)-one
    42003
    XHM
    CHEMBL4754671    		 4 C26 H24 F N5 InChI=1S/C26H24FN5/c1-18-
    4-3-5-24(27)26(18)23-15-2
    5-20(14-19(23)16-28)17-29
    -32(25)22-8-6-21(7-9-22)3
    1-12-10-30(2)11-13-31/h3-
    9,14-15,17H,10-13H2,1-2H3;
    YCDUCYZVJNKJTL-UHFFFAOYSA-N    		 Cc1cccc(c1c2cc3c(cc2C#N)cnn3c4ccc(cc4)N5
    CCN(CC5)C)F; CN1CCN(CC1)c2ccc(cc2)n3ncc4
    cc(C#N)c(cc34)c5c(C)cccc5F; c1(cc2c(cc1C
    #N)cnn2c4ccc(N3CCN(C)CC3)cc4)c5c(cccc5C)
    F    		 6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile
    42004
    XHN    		 9 C31 H38 F N3 O5 InChI=1S/C31H38FN3O5/c1-1
    8-12-21(32)13-19(2)30(18)
    40-27-11-6-20(31(3,4)39)1
    4-24(27)25-17-35(5)29(38)
    15-26(25)33-16-28(37)34-2
    2-7-9-23(36)10-8-22/h6,11
    -15,17,22-23,33,36,39H,7-
    10,16H2,1-5H3,(H,34,37)/t
    22-,23-;
    AYFFWGHTVVFMSI-YHBQERECSA-N    		 CN1C=C(C(=CC1=O)NCC(=O)N[CH]2CC[CH](O)CC
    2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O; Cc
    1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O
    )NC4CCC(CC4)O)C)C(C)(C)O)C)F; CN1C=C(C(=
    CC1=O)NCC(=O)N[C@@H]2CC[C@@H](O)CC2)c3cc
    (ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O    		 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide
    42005
    XHO
    CHEMBL1357016
    ZINC000095619101    		 1 C24 H33 N3 O4 InChI=1S/C24H33N3O4/c1-18
    -7-6-8-19(2)24(18)25-23(2
    9)16-27-13-11-26(12-14-27
    )15-20(28)17-31-22-10-5-4
    -9-21(22)30-3/h4-10,20,28
    H,11-17H2,1-3H3,(H,25,29)
    /t20-/m1/s1;
    XKLMZUWKNUAPSZ-HXUWFJFHSA-N    		 Cc1cccc(c1NC(=O)CN2CCN(CC2)CC(COc3ccccc3
    OC)O)C; Cc1cccc(c1NC(=O)CN2CCN(CC2)C[C@H
    ](COc3ccccc3OC)O)C; COc1ccccc1OC[C@H](O)
    CN2CCN(CC2)CC(=O)Nc3c(C)cccc3C; COc1cccc
    c1OC[CH](O)CN2CCN(CC2)CC(=O)Nc3c(C)cccc3
    C; OC(CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)COc
    1ccccc1OC    		 (R)-ranolazine;
    N-(2,6-dimethylphenyl)-2-{4-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide
    42006
    XHP
    ZINC000095921349    		 10 C7 H7 N5 O InChI=1S/C7H7N5O/c1-3-2-9
    -5-4(10-3)6(13)12-7(8)11-
    5/h1-2H2,(H3,8,9,11,12,13
    );
    CHIXTMVYEYYHIG-UHFFFAOYSA-N    		 NC1=NC2=NCC(=C)N=C2C(=O)N1; O=C1C2=N\C(=
    C)CN=C2N=C(N)N1; C=C1CN=C2C(=N1)C(=O)NC(
    =N2)N    		 2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one
    42007
    XHS
    CHEMBL4760447    		 2 C23 H23 F N6 O InChI=1S/C23H23FN6O/c1-28
    -9-11-29(12-10-28)21-7-4-
    8-22(27-21)30-19-13-18(25
    -14-16(19)15-26-30)23-17(
    24)5-3-6-20(23)31-2/h3-8,
    13-15H,9-12H2,1-2H3;
    KAOYHQWWTGUIBS-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cccc(n2)n3c4cc(ncc4cn3)c5c(
    cccc5F)OC; COc1cccc(F)c1c2cc3n(ncc3cn2)c
    4cccc(n4)N5CCN(C)CC5; CN1CCN(CC1)c2cccc(
    n2)n3c5c(cn3)cnc(c4c(cccc4OC)F)c5    		 6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine
    42008
    XHT    		 1 C40 H46 N12 O17 P2 S InChI=1S/C40H46N12O17P2S/
    c1-16-7-22-23(8-17(16)2)5
    2-27(55)10-21(19-5-4-6-20
    (9-19)34(59)45-39-49-48-1
    8(3)72-39)40(52)36(46-38(
    61)47-37(40)60)50(22)11-2
    4(53)29(56)25(54)12-66-70
    (62,63)69-71(64,65)67-13-
    26-30(57)31(58)35(68-26)5
    1-15-44-28-32(41)42-14-43
    -33(28)51/h4-9,14-15,21,2
    4-27,29-31,35,53-58H,10-1
    3H2,1-3H3,(H,62,63)(H,64,
    65)(H2,41,42,43)(H,45,49,
    59)(H,47,60,61)/t21-,24+,
    25+,26-,27-,29-,30-,31-,3
    5-,40+/m1/s1;
    JRKGMKMIFCZHIM-MLZWWOTBSA-N    		 Cc1cc2c(cc1C)N3C(CC(C34C(=O)NC(=O)N=C4N2
    CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n
    6cnc7c6ncnc7N)O)O)O)O)O)c8cccc(c8)C(=O)N
    c9nnc(s9)C)O; Cc1cc2c(cc1C)N3[C@@H](C[C@
    @H]([C@]34C(=O)NC(=O)N=C4N2C[C@@H]([C@H]
    ([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]
    ([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)
    O)c8cccc(c8)C(=O)Nc9nnc(s9)C)O; Cc1sc(NC
    (=O)c2cccc(c2)[C@H]3C[C@@H](O)N4c5cc(C)c
    (C)cc5N(C[C@H](O)[C@@H](O)[C@@H](O)CO[P]
    (O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O
    )[C@@H]6O)n7cnc8c(N)ncnc78)C9=NC(=O)NC(=
    O)[C@@]349)nn1; Cc1sc(NC(=O)c2cccc(c2)[C
    H]3C[CH](O)N4c5cc(C)c(C)cc5N(C[CH](O)[CH
    ](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]
    6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)C9
    =NC(=O)NC(=O)[C]349)nn1; Cc1nnc(NC(=O)c2
    cccc(c2)C2CC(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)C432)s1    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
    42009
    XHV
    CHEMBL4779011    		 4 C24 H24 F N5 O InChI=1S/C24H24FN5O/c1-28
    -10-12-29(13-11-28)18-6-8
    -19(9-7-18)30-22-14-21(26
    -15-17(22)16-27-30)24-20(
    25)4-3-5-23(24)31-2/h3-9,
    14-16H,10-13H2,1-2H3;
    AKYAXKVIYVHHNH-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(cc2)n3c4cc(ncc4cn3)c5c(
    cccc5F)OC; CN1CCN(CC1)c2ccc(cc2)n3c5c(cn
    3)cnc(c4c(cccc4F)OC)c5; COc1cccc(F)c1c2c
    c3n(ncc3cn2)c4ccc(cc4)N5CCN(C)CC5    		 6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine
    42010
    XHW    		 2 C18 H19 Cl2 N3 O InChI=1S/C18H19Cl2N3O/c19
    -16-10-15(11-21-12-16)18(
    24)23-7-3-6-22(8-9-23)13-
    14-4-1-2-5-17(14)20/h1-2,
    4-5,10-12H,3,6-9,13H2;
    PQQKYBGBGWHEEP-UHFFFAOYSA-N    		 c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl
    )Cl; Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3cccc
    c3Cl    		 (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone
    42011
    XHX    		 1 C17 H20 N4 O S InChI=1S/C17H20N4OS/c1-10
    -20-21-17(23-10)19-16(22)
    12-5-2-4-11(8-12)14-9-15(
    14)18-13-6-3-7-13/h2,4-5,
    8,13-15,18H,3,6-7,9H2,1H3
    ,(H,19,21,22)/t14-,15+/m1
    /s1;
    HQRYNOVKRKLADI-CABCVRRESA-N    		 Cc1nnc(s1)NC(=O)c2cccc(c2)C3CC3NC4CCC4;
    Cc1nnc(s1)NC(=O)c2cccc(c2)[C@H]3C[C@@H]3
    NC4CCC4; Cc1sc(NC(=O)c2cccc(c2)[CH]3C[CH
    ]3NC4CCC4)nn1; Cc1nnc(NC(=O)c2cccc(c2)C2
    CC2NC2CCC2)s1; Cc1sc(NC(=O)c2cccc(c2)[C@
    H]3C[C@@H]3NC4CCC4)nn1    		 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
    42012
    XHY    		 1 C20 H14 O5 InChI=1S/C20H14O5/c1-12-2
    -8-17-15(10-12)16(11-19(2
    1)22)18(25-17)9-5-13-3-6-
    14(7-4-13)20(23)24/h2-4,6
    -8,10H,11H2,1H3,(H,21,22)
    (H,23,24);
    ZUPRDSGKERROAH-UHFFFAOYSA-N    		 c1(ccc(C(O)=O)cc1)C#Cc2oc3c(c2CC(O)=O)cc
    (C)cc3; Cc1ccc2oc(C#Cc3ccc(cc3)C(O)=O)c(
    CC(O)=O)c2c1; Cc1ccc2c(c1)c(c(o2)C#Cc3cc
    c(cc3)C(=O)O)CC(=O)O    		 4-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid
    42013
    XHZ    		 1 C13 H8 O2 InChI=1S/C13H8O2/c1-2-9-3
    -5-11-10(7-9)4-6-13(15)12
    (11)8-14/h1,3-8,15H;
    ZGPOBGPUMFLBIQ-UHFFFAOYSA-N    		 C#Cc1cc2ccc(O)c(C=O)c2cc1; C#Cc1ccc2c(c1
    )ccc(c2C=O)O; Oc1ccc2cc(ccc2c1C=O)C#C    		 6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde
    42014
    XI0    		 2 C18 H19 Cl N2 O InChI=1S/C18H19ClN2O/c1-1
    3-8-14(12-20-11-13)9-18(2
    2)21-7-3-6-17(21)15-4-2-5
    -16(19)10-15/h2,4-5,8,10-
    12,17H,3,6-7,9H2,1H3/t17-
    /m0/s1;
    KKNJQFHEHQASFG-KRWDZBQOSA-N    		 Cc1cc(cnc1)CC(=O)N2CCC[C@H]2c3cccc(c3)Cl
    ; Cc1cncc(CC(=O)N2CCC[C@H]2c3cccc(Cl)c3)
    c1; Cc1cc(cnc1)CC(=O)N2CCCC2c3cccc(c3)Cl
    ; Cc1cncc(CC(=O)N2CCC[CH]2c3cccc(Cl)c3)c
    1    		 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone
    42015
    XI1
    CHEMBL3818307    		 1 C14 H14 Cl F3 N2 O3 S InChI=1S/C14H14ClF3N2O3S/
    c15-13-7-12(4-1-9(13)8-19
    )23-11-5-2-10(3-6-11)20-2
    4(21,22)14(16,17)18/h1,4,
    7,10-11,20H,2-3,5-6H2/t10
    -,11-;
    AMFHXCAGSKYZAM-XYPYZODXSA-N    		 c1cc(c(cc1OC2CCC(CC2)NS(=O)(=O)C(F)(F)F)
    Cl)C#N; FC(F)(F)[S](=O)(=O)N[C@H]1CC[C@@
    H](CC1)Oc2ccc(C#N)c(Cl)c2; FC(F)(F)[S](=
    O)(=O)N[CH]1CC[CH](CC1)Oc2ccc(C#N)c(Cl)c
    2    		 N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
    42016
    XI2
    CHEMBL1236810
    ZINC000058638964    		 1 C15 H15 F2 N5 O3 S InChI=1S/C15H15F2N5O3S/c1
    -8(7-26(2,23)24)19-13-10-
    6-18-15(20-14(10)22-21-13
    )25-12-4-3-9(16)5-11(12)1
    7/h3-6,8H,7H2,1-2H3,(H2,1
    8,19,20,21,22)/t8-/m1/s1;
    BIWWSRSPBBUSCN-MRVPVSSYSA-N    		 C[C@H](CS(=O)(=O)C)Nc1c2cnc(nc2[nH]n1)Oc
    3ccc(cc3F)F; C[C@H](C[S](C)(=O)=O)Nc1n[n
    H]c2nc(Oc3ccc(F)cc3F)ncc12; Fc3ccc(Oc1nc
    c2c(n1)nnc2NC(C)CS(=O)(=O)C)c(F)c3; CC(C
    S(=O)(=O)C)Nc1c2cnc(nc2[nH]n1)Oc3ccc(cc3
    F)F; C[CH](C[S](C)(=O)=O)Nc1n[nH]c2nc(Oc
    3ccc(F)cc3F)ncc12    		 6-(2,4-difluorophenoxy)-N-[(1R)-1-methyl-2-(methylsulfonyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
    42017
    XI3    		 2 C27 H25 F N6 O S InChI=1S/C27H25FN6OS/c1-1
    7-4-6-21(12-23(17)28)34-1
    5-22-25(32-34)30-16-31-26
    (22)33-9-2-3-20(14-33)27(
    35)29-13-18-5-7-24-19(11-
    18)8-10-36-24/h4-8,10-12,
    15-16,20H,2-3,9,13-14H2,1
    H3,(H,29,35)/t20-/m0/s1;
    LQSRIPAMJVTBAV-FQEVSTJZSA-N    		 Cc1ccc(cc1F)n2cc3c(n2)ncnc3N4CCCC(C4)C(=
    O)NCc5ccc6c(c5)ccs6; Cc1ccc(cc1F)n2cc3c(
    ncnc3N4CCC[CH](C4)C(=O)NCc5ccc6sccc6c5)n
    2; Cc1ccc(cc1F)n2cc3c(n2)ncnc3N4CCC[C@@H
    ](C4)C(=O)NCc5ccc6c(c5)ccs6; Cc1ccc(cc1F
    )n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2cc
    sc2cc1; Cc1ccc(cc1F)n2cc3c(ncnc3N4CCC[C@
    @H](C4)C(=O)NCc5ccc6sccc6c5)n2    		 (3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[(2P)-2-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
    42018
    XI7
    CHEMBL19332
    ZINC000012375863    		 20 C10 H8 O4 InChI=1S/C10H8O4/c11-8(6-
    9(12)10(13)14)7-4-2-1-3-5
    -7/h1-5H,6H2,(H,13,14);
    JGKFWCXVYCDKDU-UHFFFAOYSA-N    		 O=C(c1ccccc1)CC(=O)C(=O)O; OC(=O)C(=O)CC
    (=O)c1ccccc1; c1ccc(cc1)C(=O)CC(=O)C(=O)
    O    		 2-4-DIOXO-4-PHENYLBUTANOIC ACID
    42019
    XIA    		 2 C17 H22 O4 InChI=1S/C17H22O4/c1-11(2
    )5-4-8-17(3)15(18)10-13-9
    -12(16(19)20)6-7-14(13)21
    -17/h5-7,9,15,18H,4,8,10H
    2,1-3H3,(H,19,20)/t15-,17
    +/m0/s1;
    ZBMFQFAGMKFJIS-DOTOQJQBSA-N    		 CC(C)=CCC[C]1(C)Oc2ccc(cc2C[CH]1O)C(O)=O
    ; CC(=CCC[C@@]1([C@H](Cc2cc(ccc2O1)C(=O)
    O)O)C)C; CC(=CCCC1(C(Cc2cc(ccc2O1)C(=O)O
    )O)C)C; CC(C)=CCC[C@@]1(C)Oc2ccc(cc2C[C@
    @H]1O)C(O)=O    		 (2R,3S)-2-methyl-2-(4-methylpent-3-enyl)-3-oxidanyl-3,4-dihydrochromene-6-carboxylic acid;
    xiamenmycin B
    42020
    XIB
    ZINC000004762089    		 28 C20 H22 N2 O6 InChI=1S/C20H22N2O6/c1-13
    (19(25)26)21-18(24)17(11-
    14-7-9-16(23)10-8-14)22-2
    0(27)28-12-15-5-3-2-4-6-1
    5/h2-10,13,17,23H,11-12H2
    ,1H3,(H,21,24)(H,22,27)(H
    ,25,26)/t13-,17+/m1/s1;
    LKRYTYVDKGHSPS-DYVFJYSZSA-N    		 C[C@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)N
    C(=O)OCc2ccccc2; C[C@@H](NC(=O)[C@H](Cc1
    ccc(O)cc1)NC(=O)OCc2ccccc2)C(O)=O; CC(C(
    =O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)OCc2cccc
    c2; C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)
    OCc2ccccc2)C(O)=O; Oc1ccc(CC(NC(=O)OCc2c
    cccc2)C(=O)NC(C)C(=O)O)cc1    		 N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine
    42021
    XID    		 1 C6 H16 O18 P4 InChI=1S/C6H16O18P4/c7-1-
    2(8)4(22-26(12,13)14)6(24
    -28(18,19)20)5(23-27(15,1
    6)17)3(1)21-25(9,10)11/h1
    -8H,(H2,9,10,11)(H2,12,13
    ,14)(H2,15,16,17)(H2,18,1
    9,20)/t1-,2-,3+,4+,5-,6-/
    m1/s1;
    MRVYFOANPDTYBY-DSMIOISRSA-N    		 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O
    )(O)O)OP(=O)(O)O)O)O; O[CH]1[CH](O)[CH](
    O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P]
    (O)(O)=O)[CH]1O[P](O)(O)=O; [C@H]1([C@H]
    ([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP
    (=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O; O[C@
    @H]1[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O
    [P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P
    ](O)(O)=O; OP(=O)(O)OC1C(OP(=O)(O)O)C(O)
    C(O)C(OP(=O)(O)O)C1OP(=O)(O)O    		 (1S,2R,3R,4S,5R,6R)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
    42022
    XIF
    ZINC000005847923    		 3 C5 H11 N O2 InChI=1S/C5H11NO2/c7-4-1-
    2-6-3-5(4)8/h4-8H,1-3H2/t
    4-,5-/m1/s1;
    IZXWMVPZODQBRB-RFZPGFLSSA-N    		 C1CNCC(C1O)O; C1CNC[C@H]([C@@H]1O)O; O[C
    H]1CCNC[CH]1O; OC1CCNCC1O; O[C@@H]1CCNC[
    C@H]1O    		 PIPERIDINE-3,4-DIOL;
    XYLOSE-DERIVED ISOFAGOMINE
    42023
    XIG
    CHEMBL596434
    ZINC000049762051    		 2 C34 H29 N O8 InChI=1S/C34H29NO8/c1-43-
    24-15-13-22(14-16-24)21-1
    1-9-20(10-12-21)19-35(30-
    8-4-6-23-5-2-3-7-25(23)30
    )31(36)26-17-28(33(39)40)
    29(34(41)42)18-27(26)32(3
    7)38/h2-3,5,7,9-18,30H,4,
    6,8,19H2,1H3,(H,37,38)(H,
    39,40)(H,41,42)/t30-/m0/s
    1;
    RDVWBTCVLAKXDT-PMERELPUSA-N    		 COc1ccc(cc1)c2ccc(cc2)CN(C3CCCc4c3cccc4)
    C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O; COc
    1ccc(cc1)c2ccc(cc2)CN([C@H]3CCCc4c3cccc4
    )C(=O)c5cc(c(cc5C(=O)O)C(=O)O)C(=O)O; CO
    c1ccc(cc1)c2ccc(CN([CH]3CCCc4ccccc34)C(=
    O)c5cc(C(O)=O)c(cc5C(O)=O)C(O)=O)cc2; CO
    c1ccc(cc1)c2ccc(CN([C@H]3CCCc4ccccc34)C(
    =O)c5cc(C(O)=O)c(cc5C(O)=O)C(O)=O)cc2    		 5-{[(4'-methoxybiphenyl-4-yl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
    42024
    XIH
    DB08743
    ZINC000003839213    		 5 C20 H23 N7 O2 InChI=1S/C20H23N7O2/c1-24
    -17-16(18(28)25(2)20(24)2
    9)27(11-14-7-4-3-6-13(14)
    10-21)19(23-17)26-9-5-8-1
    5(22)12-26/h3-4,6-7,15H,5
    ,8-9,11-12,22H2,1-2H3/t15
    -/m1/s1;
    XJNKUWDMCBZMTG-OAHLLOKOSA-N    		 N#Cc1ccccc1Cn2c4c(nc2N3CCCC(N)C3)N(C(=O)
    N(C4=O)C)C; CN1c2c(n(c(n2)N3CCC[C@H](C3)
    N)Cc4ccccc4C#N)C(=O)N(C1=O)C; CN1c2c(n(c
    (n2)N3CCCC(C3)N)Cc4ccccc4C#N)C(=O)N(C1=O
    )C; CN1C(=O)N(C)c2nc(N3CCC[CH](N)C3)n(Cc
    4ccccc4C#N)c2C1=O; CN1C(=O)N(C)c2nc(N3CC
    C[C@@H](N)C3)n(Cc4ccccc4C#N)c2C1=O    		 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE
    42025
    XII    		 1 C6 H12 O5 InChI=1S/C6H12O5/c1-6(11,
    2-4(7)8)3-5(9)10/h4,7-8,1
    1H,2-3H2,1H3,(H,9,10)/t6-
    /m1/s1;
    LENSSSSJMZWHIU-ZCFIWIBFSA-N    		 C[C@@](CC(O)O)(CC(=O)O)O; OC(=O)CC(O)(C)
    CC(O)O; C[C@@](O)(CC(O)O)CC(O)=O; CC(CC(
    O)O)(CC(=O)O)O; C[C](O)(CC(O)O)CC(O)=O    		 (3R)-3,5,5-trihydroxy-3-methylpentanoic acid
    42026
    XIJ    		 1 C15 H15 N O2 InChI=1S/C15H15NO2/c16-14
    -9-5-12(6-10-14)2-1-11-3-
    7-13(8-4-11)15(17)18/h3-1
    0H,1-2,16H2,(H,17,18);
    NREZGNFGGZQWII-UHFFFAOYSA-N    		 c1cc(ccc1CCc2ccc(cc2)N)C(=O)O; Nc1ccc(CC
    c2ccc(cc2)C(O)=O)cc1    		 4-(4-aminophenethyl)benzoic acid;
    4-[2-(4-aminophenyl)ethyl]benzoic acid
    42027
    XIL
    DB03717
    ZINC000005847806    		 1 C10 H17 N O7 InChI=1S/C10H17NO7/c12-4-
    3-17-10(8(15)6(4)13)18-5-
    1-2-11-9(16)7(5)14/h4-8,1
    0,12-15H,1-3H2,(H,11,16)/
    t4-,5-,6+,7+,8-,10+/m1/s1;
    BHZMHPRIYUPDCT-BQWZOORQSA-N    		 O=C2NCCC(OC1OCC(O)C(O)C1O)C2O; C1CNC(=O)
    C(C1OC2C(C(C(CO2)O)O)O)O; C1CNC(=O)[C@H]
    ([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O
    )O)O)O; O[C@@H]1CO[C@@H](O[C@@H]2CCNC(=O
    )[C@H]2O)[C@H](O)[C@H]1O; O[CH]1CO[CH](O
    [CH]2CCNC(=O)[CH]2O)[CH](O)[CH]1O    		 (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside;
    3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-PIPERIDIN-2-ONE;
    (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xyloside;
    (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl D-xyloside;
    (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl xyloside
    42028
    XIM
    DB02374    		 1 C7 H10 N2 O3 InChI=1S/C7H10N2O3/c10-4-
    3-9-2-1-8-7(9)6(12)5(4)11
    /h1-2,4-6,10-12H,3H2/t4-,
    5+,6-/m1/s1;
    QMHSBFMMOLGPGR-NGJCXOISSA-N    		 c1cn2c(n1)[C@@H]([C@H]([C@@H](C2)O)O)O;
    n1ccn2c1C(O)C(O)C(O)C2; O[CH]1Cn2ccnc2[C
    H](O)[CH]1O; O[C@@H]1Cn2ccnc2[C@H](O)[C@
    H]1O; c1cn2c(n1)C(C(C(C2)O)O)O    		 5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL;
    XYLOSE-DERIVED IMIDAZOLE
    42029
    XIN
    CHEMBL502835
    DB09079
    ZINC000100014909    		 5 C31 H33 N5 O4 InChI=1S/C31H33N5O4/c1-34
    -15-17-36(18-16-34)20-27(
    37)35(2)24-12-10-23(11-13
    -24)32-29(21-7-5-4-6-8-21
    )28-25-14-9-22(31(39)40-3
    )19-26(25)33-30(28)38/h4-
    14,19,32H,15-18,20H2,1-3H
    3,(H,33,38)/b29-28-;
    XZXHXSATPCNXJR-ZIADKAODSA-N    		 COC(=O)c1ccc\2c(NC(=O)C\2=C(Nc3ccc(cc3)N
    (C)C(=O)CN4CCN(C)CC4)/c5ccccc5)c1; CN1CC
    N(CC1)CC(=O)N(C)c2ccc(cc2)NC(=C3c4ccc(cc
    4NC3=O)C(=O)OC)c5ccccc5; COC(=O)c1ccc2c(
    NC(=O)C2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)
    CC4)c5ccccc5)c1; O=C(OC)c1cc2c(cc1)/C(C(
    =O)N2)=C(\c3ccccc3)Nc4ccc(cc4)N(C(=O)CN5
    CCN(C)CC5)C; CN1CCN(CC1)CC(=O)N(C)c2ccc(
    cc2)N/C(=C\3/c4ccc(cc4NC3=O)C(=O)OC)/c5c
    cccc5    		 methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate
    42030
    XIO    		 1 C63 H59 N11 O16 S3 InChI=1S/C63H59N11O16S3/c
    64-34-56(78)71-63(28-25-5
    3(75)65-50(60(79)80)31-44
    -41-7-1-4-10-47(41)68-57(
    44)91-38-19-13-35(14-20-3
    8)72(85)86,29-26-54(76)66
    -51(61(81)82)32-45-42-8-2
    -5-11-48(42)69-58(45)92-3
    9-21-15-36(16-22-39)73(87
    )88)30-27-55(77)67-52(62(
    83)84)33-46-43-9-3-6-12-4
    9(43)70-59(46)93-40-23-17
    -37(18-24-40)74(89)90/h1-
    24,50-52,68-70H,25-34,64H
    2,(H,65,75)(H,66,76)(H,67
    ,77)(H,71,78)(H,79,80)(H,
    81,82)(H,83,84)/t50-,51-,
    52-/m0/s1;
    OJDYQRNEDPEFMJ-VPMCDZTMSA-N    		 c1ccc2c(c1)c(c([nH]2)Sc3ccc(cc3)[N+](=O)
    [O-])C[C@@H](C(=O)O)NC(=O)CCC(CCC(=O)N[C
    @@H](Cc4c5ccccc5[nH]c4Sc6ccc(cc6)[N+](=O
    )[O-])C(=O)O)(CCC(=O)N[C@@H](Cc7c8ccccc8
    [nH]c7Sc9ccc(cc9)[N+](=O)[O-])C(=O)O)NC(
    =O)CN; NCC(=O)N[C](CCC(=O)N[CH](Cc1c([nH
    ]c2ccccc12)Sc3ccc(cc3)[N+]([O-])=O)C(O)=
    O)(CCC(=O)N[CH](Cc4c([nH]c5ccccc45)Sc6cc
    c(cc6)[N+]([O-])=O)C(O)=O)CCC(=O)N[CH](C
    c7c([nH]c8ccccc78)Sc9ccc(cc9)[N+]([O-])=
    O)C(O)=O; NCC(=O)N[C@](CCC(=O)N[C@@H](Cc
    1c([nH]c2ccccc12)Sc3ccc(cc3)[N+]([O-])=O
    )C(O)=O)(CCC(=O)N[C@@H](Cc4c([nH]c5ccccc
    45)Sc6ccc(cc6)[N+]([O-])=O)C(O)=O)CCC(=O
    )N[C@@H](Cc7c([nH]c8ccccc78)Sc9ccc(cc9)[
    N+]([O-])=O)C(O)=O; c1ccc2c(c1)c(c([nH]2
    )Sc3ccc(cc3)[N+](=O)[O-])CC(C(=O)O)NC(=O
    )CCC(CCC(=O)NC(Cc4c5ccccc5[nH]c4Sc6ccc(c
    c6)[N+](=O)[O-])C(=O)O)(CCC(=O)NC(Cc7c8c
    cccc8[nH]c7Sc9ccc(cc9)[N+](=O)[O-])C(=O)
    O)NC(=O)CN    		 [(2~{S})-2-[[4-(2-azanylethanoylamino)-7-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-4-[3-[[(2~{S})-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]-1-oxidanylidene-1-sodiooxy-propan-2-yl]amino]-3-oxidanylidene-propyl]-7-oxidanylidene-heptanoyl]amino]-3-[2-(4-nitrophenyl)sulfanyl-1~{H}-indol-3-yl]propanoyl]oxysodium
    42031
    XIP    		 1 C15 H13 N O2 InChI=1S/C15H13NO2/c16-14
    -9-5-12(6-10-14)2-1-11-3-
    7-13(8-4-11)15(17)18/h1-1
    0H,16H2,(H,17,18);
    XLNJCEOZYNLROH-UHFFFAOYSA-N    		 c1cc(ccc1C=Cc2ccc(cc2)N)C(=O)O; Nc1ccc(c
    c1)\C=C/c2ccc(cc2)C(O)=O; Nc1ccc(cc1)C=C
    c2ccc(cc2)C(O)=O    		 4-(4-aminostyryl)benzoic acid;
    4-[2-(4-aminophenyl)ethenyl]benzoic acid
    42032
    XIR    		 2 C23 H24 F N7 InChI=1S/C23H24FN7/c1-15-
    27-20-5-4-19(16-7-8-26-22
    (25)13-16)28-23(20)31(15)
    17-3-6-21(18(24)14-17)30-
    11-9-29(2)10-12-30/h3-8,1
    3-14H,9-12H2,1-2H3,(H2,25
    ,26);
    HGZWGWAZKLVNRM-UHFFFAOYSA-N    		 CN1CCN(CC1)c1ccc(cc1F)n1c2nc(ccc2nc1C)c1
    ccnc(N)c1; Cc1nc2ccc(nc2n1c3ccc(c(c3)F)N
    4CCN(CC4)C)c5ccnc(c5)N; CN1CCN(CC1)c2ccc
    (cc2F)n3c(C)nc4ccc(nc34)c5ccnc(N)c5    		 (4P)-4-{(3M)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine
    42033
    XIS
    CHEMBL183094
    ZINC000043462979    		 2 C19 H15 O2 P InChI=1S/C19H15O2P/c20-19
    (21)15-11-13-18(14-12-15)
    22(16-7-3-1-4-8-16)17-9-5
    -2-6-10-17/h1-14H,(H,20,2
    1);
    GXMHDTPYKRTARV-UHFFFAOYSA-N    		 c1ccc(cc1)P(c2ccccc2)c3ccc(cc3)C(=O)O; O
    C(=O)c1ccc(cc1)P(c2ccccc2)c3ccccc3    		 4-diphenylphosphanylbenzoic acid
    42034
    XIT    		 1 C15 H14 O3 InChI=1S/C15H14O3/c16-14-
    9-5-12(6-10-14)2-1-11-3-7
    -13(8-4-11)15(17)18/h3-10
    ,16H,1-2H2,(H,17,18);
    WOXPALUGMQGUKB-UHFFFAOYSA-N    		 c1cc(ccc1CCc2ccc(cc2)O)C(=O)O; OC(=O)c1c
    cc(CCc2ccc(O)cc2)cc1    		 4-(4-hydroxyphenethyl)benzoic acid;
    4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
    42035
    XIU    		 3 C24 H19 Cl N6 O InChI=1S/C24H19ClN6O/c25-
    19-5-3-4-17(12-19)14-30(2
    0-10-8-18(9-11-20)22-13-2
    6-16-27-22)24(32)15-31-23
    -7-2-1-6-21(23)28-29-31/h
    1-13,16H,14-15H2,(H,26,27
    );
    NQTRFDLUODRJKC-UHFFFAOYSA-N    		 Clc1cccc(CN(C(=O)Cn2nnc3ccccc23)c4ccc(cc
    4)c5[nH]cnc5)c1; c1ccc2c(c1)nnn2CC(=O)N(
    Cc3cccc(c3)Cl)c4ccc(cc4)c5cnc[nH]5    		 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide;
    CCF0058981
    42036
    XIX
    CHEMBL56973
    ZINC000004118774    		 1 C2 H5 N5 InChI=1S/C2H5N5/c3-1-5-2(
    4)7-6-1/h(H5,3,4,5,6,7);
    PKWIYNIDEDLDCJ-UHFFFAOYSA-N    		 Nc1[nH]nc(N)n1; c1([nH]nc(n1)N)N; n1c(nn
    c1N)N    		 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE
    42037
    XIY
    CHEMBL71443
    ZINC000000158650    		 2 C8 H8 N2 O InChI=1S/C8H8N2O/c11-5-8-
    9-6-3-1-2-4-7(6)10-8/h1-4
    ,11H,5H2,(H,9,10);
    IAJLTMBBAVVMQO-UHFFFAOYSA-N    		 OCc1[nH]c2ccccc2n1; OCc2nc1ccccc1n2; c1c
    cc2c(c1)[nH]c(n2)CO    		 2-HYDROXYMETHYL-BENZOIMIDAZOLE;
    1H-BENZIMIDAZOL-2-YLMETHANOL
    42038
    XIZ
    CHEMBL1615293
    ZINC000000161450    		 1 C8 H7 N O2 InChI=1S/C8H7NO2/c10-8(11
    )2-1-7-3-5-9-6-4-7/h1-6H,
    (H,10,11)/b2-1+;
    SSAYTINUCCRGDR-OWOJBTEDSA-N    		 O=C(O)\C=C\c1ccncc1; OC(=O)C=Cc1ccncc1;
    c1cnccc1C=CC(=O)O; c1cnccc1\C=C\C(=O)O;
    OC(=O)\C=C\c1ccncc1    		 (E)-PYRIDIN-4-YL-ACRYLIC ACID;
    (2E)-3-PYRIDIN-4-YLPROP-2-ENOIC ACID
    42039
    XJ0
    ZINC000014608604    		 1 C7 H7 N3 O2 InChI=1S/C7H7N3O2/c8-7-9-
    3-5(4-10-7)1-2-6(11)12/h1
    -4H,(H,11,12)(H2,8,9,10)/
    b2-1+;
    ZSTSKJFUYGWSPO-OWOJBTEDSA-N    		 Nc1ncc(/C=C/C(O)=O)cn1; Nc1ncc(C=CC(O)=O
    )cn1; O=C(O)/C=C/c1cnc(nc1)N; c1c(cnc(n1
    )N)\C=C\C(=O)O; c1c(cnc(n1)N)C=CC(=O)O    		 (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID;
    (2E)-3-(2-AMINOPYRIMIDIN-5-YL)PROP-2-ENOIC ACID
    42040
    XJ1
    CHEMBL494354
    ZINC000100418396    		 1 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c20-1
    5-5-7-16(8-6-15)22-18-12-
    21-11-17(23-18)14-3-1-2-1
    3(10-14)4-9-19(24)25/h1-4
    ,9-12,15-16H,5-8,20H2,(H,
    22,23)(H,24,25)/b9-4+/t15
    -,16-;
    GPICQYUBSFLTRN-OIQFLZLASA-N    		 c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)\C=C\C
    (=O)O; N[CH]1CC[CH](CC1)Nc2cncc(n2)c3ccc
    c(C=CC(O)=O)c3; c1cc(cc(c1)c2cncc(n2)NC3
    CCC(CC3)N)C=CC(=O)O; O=C(O)\C=C\c3cccc(c
    2nc(NC1CCC(N)CC1)cnc2)c3; N[C@@H]1CC[C@H
    ](CC1)Nc2cncc(n2)c3cccc(\C=C\C(O)=O)c3    		 (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID
    42041
    XJ2    		 1 C14 H22 N2 O InChI=1S/C14H22N2O/c1-15-
    9-14(17)11-16-8-4-7-12-5-
    2-3-6-13(12)10-16/h2-3,5-
    6,14-15,17H,4,7-11H2,1H3/
    t14-/m1/s1;
    YEILCWAUDAOYQR-CQSZACIVSA-N    		 CNC[C@H](CN1CCCc2ccccc2C1)O; CNC[C@@H](O
    )CN1CCCc2ccccc2C1; CNCC(CN1CCCc2ccccc2C1
    )O; CNC[CH](O)CN1CCCc2ccccc2C1    		 (2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
    42042
    XJ3
    CHEMBL5288947    		 4 C25 H34 N6 O2 InChI=1S/C25H34N6O2/c1-16
    -23(22-17(2)31-33-18(22)3
    )29-25(30-24(16)28-21-8-1
    2-32-13-9-21)20-7-5-6-19(
    14-20)15-27-11-10-26-4/h5
    -7,14,21,26-27H,8-13,15H2
    ,1-4H3,(H,28,29,30);
    HUESDICJTDCQLW-UHFFFAOYSA-N    		 Cc1c(nc(nc1NC2CCOCC2)c3cccc(c3)CNCCNC)c4
    c(noc4C)C; CNCCNCc1cccc(c1)c2nc(NC3CCOCC
    3)c(C)c(n2)c4c(C)onc4C    		 N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine
    42043
    XJ4
    CHEMBL5266562    		 4 C26 H30 N6 O InChI=1S/C26H30N6O/c1-17-
    24(23-18(2)32-33-19(23)3)
    30-26(31-25(17)29-22-11-6
    -5-7-12-22)21-10-8-9-20(1
    5-21)16-28-14-13-27-4/h5-
    12,15,27-28H,13-14,16H2,1
    -4H3,(H,29,30,31);
    DVIUIRPCVXVFSX-UHFFFAOYSA-N    		 CNCCNCc1cccc(c1)c2nc(Nc3ccccc3)c(C)c(n2)
    c4c(C)onc4C; Cc1c(nc(nc1Nc2ccccc2)c3cccc
    (c3)CNCCNC)c4c(noc4C)C    		 N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine
    42044
    XJ5    		 2 C25 H36 N2 O InChI=1S/C25H36N2O/c1-22(
    2)17-27(10-9-20(22)26)21(
    28)25-13-18-11-23(3,15-25
    )14-24(12-18,16-25)19-7-5
    -4-6-8-19/h4-8,18,20H,9-1
    7,26H2,1-3H3/t18-,20-,23+
    ,24+,25-/m0/s1;
    MDGUXHPSSZLCCE-COQNEITCSA-N    		 CC1(CN(CCC1N)C(=O)C23CC4CC(C2)(CC(C4)(C3
    )c5ccccc5)C)C; CC1(C)CN(CC[C@@H]1N)C(=O)
    [C@@]23C[C@H]4C[C@@](C)(C2)C[C@](C4)(C3)
    c5ccccc5; C[C@@]12C[C@H]3C[C@@](C1)(C[C@
    ](C3)(C2)C(=O)N4CC[C@@H](C(C4)(C)C)N)c5c
    cccc5; CC1(C)CN(CC[CH]1N)C(=O)[C]23C[CH]
    4C[C](C)(C2)C[C](C4)(C3)c5ccccc5; CC1(C)
    CN(CCC1N)C(=O)C12CC3CC(CC(C)(C3)C1)(C2)c
    1ccccc1    		 [(4S)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,7S)-3-methyl-5-phenyladamantan-1-yl]methanone
    42045
    XJ7    		 40 C26 H49 O13 P InChI=1S/C26H49O13P/c1-3-
    5-6-7-8-9-10-11-12-13-15-
    20(28)38-18(16-36-19(27)1
    4-4-2)17-37-40(34,35)39-2
    6-24(32)22(30)21(29)23(31
    )25(26)33/h18,21-26,29-33
    H,3-17H2,1-2H3,(H,34,35)/
    t18-,21-,22+,23-,24-,25+,
    26+/m0/s1;
    PJDJYKJPFGJDMA-QYTLEKTISA-N    		 CCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O
    )OC1C(C(C(C(C1O)O)O)O)O; CCCCCCCCCCCCC(=
    O)O[C@@H](COC(=O)CCC)COP(=O)(O)OC1[C@@H]
    ([C@H](C([C@H]([C@@H]1O)O)O)O)O; CCCCCCC
    CCCCCC(=O)O[C@@H](COC(=O)CCC)CO[P](O)(=O
    )O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](
    O)[C@H]1O; CCCC(=O)OCC(COP(OC1C(C(C(C(O)
    C1O)O)O)O)(O)=O)OC(CCCCCCCCCCCC)=O; CCCC
    CCCCCCCCC(=O)O[CH](COC(=O)CCC)CO[P](O)(=
    O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]
    1O    		 (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1r,2R,3S,4S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
    42046
    XJ8
    ZINC000215991781    		 1 C29 H25 N5 O4 InChI=1S/C29H25N5O4/c30-2
    6-12-10-20-19(7-4-8-22(20
    )32-26)16-31-29(38)24(13-
    17-5-2-1-3-6-17)34-28(37)
    18-9-11-23-21(14-18)25(35
    )15-27(36)33-23/h1-12,14-
    15,24H,13,16H2,(H2,30,32)
    (H,31,38)(H,34,37)(H2,33,
    35,36)/t24-/m0/s1;
    WHPQJMIXRFKMJB-DEOSSOPVSA-N    		 Nc1ccc2c(CNC(=O)[C@H](Cc3ccccc3)NC(=O)c4
    ccc5NC(=O)C=C(O)c5c4)cccc2n1; c1ccc(cc1)
    CC(C(=O)NCc2cccc3c2ccc(n3)N)NC(=O)c4ccc5
    c(c4)C(=CC(=O)N5)O; Nc1ccc2c(CNC(=O)[CH]
    (Cc3ccccc3)NC(=O)c4ccc5NC(=O)C=C(O)c5c4)
    cccc2n1; c1ccc(cc1)C[C@@H](C(=O)NCc2cccc
    3c2ccc(n3)N)NC(=O)c4ccc5c(c4)C(=CC(=O)N5
    )O; O=C(NCc2c1ccc(nc1ccc2)N)C(NC(=O)c4cc
    c3c(C(O)=CC(=O)N3)c4)Cc5ccccc5    		 N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
    42047
    XJ9    		 2 C17 H16 Cl2 N2 O InChI=1S/C17H16Cl2N2O/c1-
    11-4-12(9-20-8-11)5-17(22
    )21-3-2-13-6-15(18)16(19)
    7-14(13)10-21/h4,6-9H,2-3
    ,5,10H2,1H3;
    PTVWECVVWMUSOK-UHFFFAOYSA-N    		 Cc1cncc(CC(=O)N2CCc3cc(Cl)c(Cl)cc3C2)c1;
    Cc1cc(cnc1)CC(=O)N2CCc3cc(c(cc3C2)Cl)Cl    		 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone
    42048
    XJA    		 4 C26 H49 O13 P InChI=1S/C26H49O13P/c1-3-
    5-6-7-8-9-10-11-12-13-15-
    20(28)38-18(16-36-19(27)1
    4-4-2)17-37-40(34,35)39-2
    6-24(32)22(30)21(29)23(31
    )25(26)33/h18,21-26,29-33
    H,3-17H2,1-2H3,(H,34,35)/
    t18-,21-,22+,23+,24+,25-,
    26+/m0/s1;
    PJDJYKJPFGJDMA-STSOKTRESA-N    		 CCCC(OCC(COP(OC1C(C(C(O)C(C1O)O)O)O)(O)=
    O)OC(=O)CCCCCCCCCCCC)=O; CCCCCCCCCCCCC(=
    O)OC(COC(=O)CCC)COP(=O)(O)OC1C(C(C(C(C1O
    )O)O)O)O; CCCCCCCCCCCCC(=O)O[C@@H](COC(=
    O)CCC)COP(=O)(O)OC1[C@@H]([C@@H](C([C@H]
    ([C@@H]1O)O)O)O)O; CCCCCCCCCCCCC(=O)O[CH
    ](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[C
    H](O)[CH](O)[CH](O)[CH]1O; CCCCCCCCCCCCC
    (=O)O[C@@H](COC(=O)CCC)CO[P](O)(=O)O[C@H
    ]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@
    H]1O    		 (2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
    42049
    XJB    		 1 C23 H26 N4 O5 InChI=1S/C23H26N4O5/c1-30
    -17-10-7-16(8-11-17)20-21
    (22(24)27-23(25)26-20)32-
    14-4-13-31-18-6-3-2-5-15(
    18)9-12-19(28)29/h2-3,5-8
    ,10-11H,4,9,12-14H2,1H3,(
    H,28,29)(H4,24,25,26,27);
    SKEGPFYLZNDHJX-UHFFFAOYSA-N    		 COc1ccc(cc1)c2nc(N)nc(N)c2OCCCOc3ccccc3C
    CC(O)=O; COc1ccc(cc1)c2c(c(nc(n2)N)N)OCC
    COc3ccccc3CCC(=O)O; Nc1nc(c2ccc(OC)cc2)c
    (OCCCOc2ccccc2CCC(=O)O)c(N)n1    		 3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
    42050
    XJD    		 2 C25 H50 N O8 P InChI=1S/C25H50NO8P/c1-3-
    5-7-9-10-11-12-13-14-16-1
    8-25(28)34-23(22-33-35(29
    ,30)32-20-19-26)21-31-24(
    27)17-15-8-6-4-2/h23H,3-2
    2,26H2,1-2H3,(H,29,30)/t2
    3-/m1/s1;
    DZBORIDLQAEVCV-HSZRJFAPSA-N    		 CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO
    [P](O)(=O)OCCN; CCCCCCCCCCCCC(=O)O[C@H](
    COC(=O)CCCCCC)COP(=O)(O)OCCN; CCCCCCCCCC
    CCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(=O)O
    CCN; C(OP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCC
    CCC)=O)(=O)O)CN; CCCCCCCCCCCCC(=O)OC(COC
    (=O)CCCCCC)COP(=O)(O)OCCN    		 (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate
    42051
    XJE
    CHEMBL4553679    		 2 C12 H13 O6 P InChI=1S/C12H13O6P/c1-7-3
    -9(17-2)12-8(6-19(14,15)1
    6)5-11(13)18-10(12)4-7/h3
    -5H,6H2,1-2H3,(H2,14,15,1
    6);
    OPIKUXFTGMKVTE-UHFFFAOYSA-N    		 Cc1cc2c(c(c1)OC)C(=CC(=O)O2)CP(=O)(O)O;
    COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12;
    COc1c2c(cc(c1)C)OC(=O)C=C2CP(O)(=O)O    		 [(5-methoxy-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
    42052
    XJF    		 1 C17 H24 N2 O2 InChI=1S/C17H24N2O2/c20-1
    6(19-14-7-2-1-3-8-14)21-1
    3-17-10-5-4-9-15(17)18-12
    -6-11-17/h1-3,7-8,15,18H,
    4-6,9-13H2,(H,19,20)/t15-
    ,17+/m1/s1;
    FPJMUPBEEXJERJ-WBVHZDCISA-N    		 c1ccc(cc1)NC(=O)OCC23CCCCC2NCCC3; c1ccc(
    cc1)NC(=O)OC[C@@]23CCCC[C@H]2NCCC3; O=C(
    Nc1ccccc1)OC[C]23CCCC[CH]2NCCC3; O=C(Nc1
    ccccc1)OC[C@@]23CCCC[C@H]2NCCC3    		 [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate
    42053
    XJG
    CHEMBL1215468
    ZINC000058575903    		 1 C19 H21 N O3 InChI=1S/C19H21NO3/c1-12(
    2)15-8-16(17(21)9-18(15)2
    3-3)19(22)20-10-13-6-4-5-
    7-14(13)11-20/h4-9,12,21H
    ,10-11H2,1-3H3;
    RFBYLLKEEZKILL-UHFFFAOYSA-N    		 COc1cc(O)c(cc1C(C)C)C(=O)N2Cc3ccccc3C2;
    O=C(c1cc(c(OC)cc1O)C(C)C)N3Cc2ccccc2C3;
    CC(C)c1cc(c(cc1OC)O)C(=O)N2Cc3ccccc3C2    		 1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE
    42054
    XJH
    CHEMBL1222608
    ZINC000058591223    		 2 C22 H23 N3 O2 InChI=1S/C22H23N3O2/c23-2
    2-11-4-6-17(25-22)12-16-1
    4-24-15-21(16)27-20-10-5-
    9-19(13-20)26-18-7-2-1-3-
    8-18/h1-11,13,16,21,24H,1
    2,14-15H2,(H2,23,25)/t16-
    ,21+/m1/s1;
    MKBQBMWQPUXDQQ-IERDGZPVSA-N    		 Nc1cccc(C[CH]2CNC[CH]2Oc3cccc(Oc4ccccc4)
    c3)n1; Nc1cccc(C[C@@H]2CNC[C@@H]2Oc3cccc
    (Oc4ccccc4)c3)n1; c1ccc(cc1)Oc2cccc(c2)O
    [C@H]3CNC[C@H]3Cc4cccc(n4)N; c1ccc(cc1)O
    c2cccc(c2)OC3CNCC3Cc4cccc(n4)N; O(c2cc(O
    c1ccccc1)ccc2)C3C(CNC3)Cc4nc(N)ccc4    		 6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
    42055
    XJI    		 2 C19 H14 Cl2 F2 N4 O2 InChI=1S/C19H14Cl2F2N4O2/
    c20-10-2-3-11(15(23)6-10)
    18-12(8-25-27-18)19(29)26
    -16(7-17(24)28)9-1-4-14(2
    2)13(21)5-9/h1-6,8,16H,7H
    2,(H2,24,28)(H,25,27)(H,2
    6,29)/t16-/m0/s1;
    IPDMIUDPUBUHSU-INIZCTEOSA-N    		 c1cc(c(cc1C(CC(=O)N)NC(=O)c2c[nH]nc2c3cc
    c(cc3F)Cl)Cl)F; NC(=O)C[CH](NC(=O)c1c[nH
    ]nc1c2ccc(Cl)cc2F)c3ccc(F)c(Cl)c3; c1cc(
    c(cc1[C@H](CC(=O)N)NC(=O)c2c[nH]nc2c3ccc
    (cc3F)Cl)Cl)F; Fc1ccc(cc1Cl)C(CC(N)=O)NC
    (=O)c1c[NH]nc1c1ccc(Cl)cc1F; NC(=O)C[C@H
    ](NC(=O)c1c[nH]nc1c2ccc(Cl)cc2F)c3ccc(F)
    c(Cl)c3    		 (3P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-3-(4-chloro-2-fluorophenyl)-1H-pyrazole-4-carboxamide
    42056
    XJJ
    ZINC000073658704    		 8 C4 H8 N2 O InChI=1S/C4H8N2O/c7-4-3-5
    -1-2-6-4/h5H,1-3H2,(H,6,7
    );
    IWELDVXSEVIIGI-UHFFFAOYSA-N    		 O=C1CNCCN1; O=C1NCCNC1; C1CNC(=O)CN1 piperazin-2-one
    42057
    XJM
    CHEMBL477368
    ZINC000005211973    		 3 C2 H4 N4 InChI=1S/C2H4N4/c1-2-3-5-
    6-4-2/h1H3,(H,3,4,5,6);
    XZGLNCKSNVGDNX-UHFFFAOYSA-N    		 Cc1[nH]nnn1; Cc1nnnn1 5-methyl-1H-tetrazole
    42058
    XJN    		 1 C21 H30 N4 O4 InChI=1S/C21H30N4O4/c1-2-
    3-4-9-16-19(20(22)25-21(2
    3)24-16)29-14-7-13-28-17-
    10-6-5-8-15(17)11-12-18(2
    6)27/h5-6,8,10H,2-4,7,9,1
    1-14H2,1H3,(H,26,27)(H4,2
    2,23,24,25);
    DLJJCGFJECSXLF-UHFFFAOYSA-N    		 CCCCCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O
    )O; Nc1nc(CCCCC)c(OCCCOc2ccccc2CCC(=O)O)
    c(N)n1; CCCCCc1nc(N)nc(N)c1OCCCOc2ccccc2
    CCC(O)=O    		 3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
    42059
    XJO
    ZINC000230583898    		 2 C27 H39 N O5 InChI=1S/C27H39NO5/c1-8-2
    4-17(2)13-14-23(29)18(3)1
    5-19(4)25(20(5)26(30)32-2
    4)33-27(31)22-12-10-9-11-
    21(22)16-28(6)7/h9-14,17-
    20,24-25H,8,15-16H2,1-7H3
    /b14-13+/t17-,18-,19+,20-
    ,24-,25+/m1/s1;
    MOCRSXQIFXBPAF-JBTKYFGMSA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccc
    cc2CN(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[
    C@H]1C; O=C2OC(C(C=CC(=O)C(CC(C)C(OC(=O)
    c1ccccc1CN(C)C)C2C)C)C)CC; CC[CH]1OC(=O)
    [CH](C)[CH](OC(=O)c2ccccc2CN(C)C)[CH](C)
    C[CH](C)C(=O)C=C[CH]1C; CCC1C(C=CC(=O)C(
    CC(C(C(C(=O)O1)C)OC(=O)c2ccccc2CN(C)C)C)
    C)C; CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[
    C@@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)c2ccc
    cc2CN(C)C)C)C)C    		 (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate
    42060
    XJP    		 3 C3 H9 N3 S InChI=1S/C3H9N3S/c4-2-1-7
    -3(5)6-2/h2-3,6H,1,4-5H2/
    t2-,3+/m1/s1;
    QLBSFPQCZZUQIJ-GBXIJSLDSA-N    		 N[C@H]1CS[C@@H](N)N1; C1[C@@H](N[C@@H](S
    1)N)N; N[CH]1CS[CH](N)N1; NC1NC(SC1)N; C
    1C(NC(S1)N)N    		 (2S,4R)-1,3-thiazolidine-2,4-diamine
    42061
    XJR    		 2 C20 H21 N3 O4 InChI=1S/C20H21N3O4/c1-14
    -19(20(25)23(22(14)2)15-7
    -5-4-6-8-15)21-18(24)13-2
    7-17-11-9-16(26-3)10-12-1
    7/h4-12H,13H2,1-3H3,(H,21
    ,24);
    KFGTZDFVOVOTTI-UHFFFAOYSA-N    		 CC1=C(C(=O)N(N1C)c2ccccc2)NC(=O)COc3ccc(
    cc3)OC; COc1ccc(OCC(=O)NC2=C(C)N(C)N(C2=
    O)c3ccccc3)cc1    		 N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-methoxyphenoxy)acetamide;
    N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-(4-methoxyphenoxy)ethanamide
    42062
    XJS    		 1 C38 H63 N8 O20 P3 InChI=1S/C38H63N8O20P3/c1
    -5-43(6-2)33(51)16-13-31(
    49)40-20-10-22-45(23-11-2
    1-41-32(50)14-17-34(52)44
    (7-3)8-4)35(53)18-15-30(4
    8)39-19-9-12-27-25-46(38(
    55)42-37(27)54)36-24-28(4
    7)29(64-36)26-63-68(59,60
    )66-69(61,62)65-67(56,57)
    58/h25,28-29,36,47H,5-8,1
    0-11,13-24,26H2,1-4H3,(H,
    39,48)(H,40,49)(H,41,50)(
    H,59,60)(H,61,62)(H,42,54
    ,55)(H2,56,57,58)/t28-,29
    +,36+/m0/s1;
    FRKZJUQJYOJKOB-CMUUVTEDSA-N    		 CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O
    )N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(=O)NC1
    =O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O
    )O)O; CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)
    CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(
    =O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=
    O)(O)O[P@@](=O)(O)OP(=O)(O)O)O; CCN(CC)C
    (=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC
    )C(=O)CCC(=O)NCC#CC1=CN([CH]2C[CH](O)[CH
    ](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
    )C(=O)NC1=O; CCN(CC)C(=O)CCC(=O)NCCCN(CC
    CNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC
    1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O
    [P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O; O=
    C(N(CC)CC)CCC(=O)NCCCN(C(=O)CCC(=O)NCC#C
    C=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(
    O)OP(=O)(O)OP(=O)(O)O)CCCNC(=O)CCC(=O)N(
    CC)CC    		 2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraazaicos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate)
    42063
    XJT    		 1 C23 H23 F3 N4 O4 InChI=1S/C23H23F3N4O4/c24
    -23(25,26)16-7-3-6-15(13-
    16)19-20(21(27)30-22(28)2
    9-19)34-12-4-11-33-17-8-2
    -1-5-14(17)9-10-18(31)32/
    h1-3,5-8,13H,4,9-12H2,(H,
    31,32)(H4,27,28,29,30);
    DHSSDBBWRIMIDY-UHFFFAOYSA-N    		 Nc1nc(c2cc(ccc2)C(F)(F)F)c(OCCCOc2ccccc2
    CCC(=O)O)c(N)n1; c1ccc(c(c1)CCC(=O)O)OCC
    COc2c(nc(nc2N)N)c3cccc(c3)C(F)(F)F; Nc1n
    c(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3cccc(
    c3)C(F)(F)F    		 3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
    42064
    XJV
    CHEMBL12034
    ZINC000001666720    		 17 C3 H6 N2 O InChI=1S/C3H6N2O/c6-3-4-1
    -2-5-3/h1-2H2,(H2,4,5,6);
    YAMHXTCMCPHKLN-UHFFFAOYSA-N    		 O=C1NCCN1; C1CNC(=O)N1 imidazolidin-2-one
    42065
    XJX
    CHEMBL1214827
    DB06306
    ZINC000043208226    		 1 C24 H31 N3 O3 InChI=1S/C24H31N3O3/c1-16
    (2)20-11-21(23(29)12-22(2
    0)28)24(30)27-14-18-5-4-1
    7(10-19(18)15-27)13-26-8-
    6-25(3)7-9-26/h4-5,10-12,
    16,28-29H,6-9,13-15H2,1-3
    H3;
    IFRGXKKQHBVPCQ-UHFFFAOYSA-N    		 CC(C)c1cc(c(O)cc1O)C(=O)N2Cc3ccc(CN4CCN(
    C)CC4)cc3C2; O=C(c1cc(c(O)cc1O)C(C)C)N3C
    c2ccc(cc2C3)CN4CCN(CC4)C; CC(C)c1cc(c(cc
    1O)O)C(=O)N2Cc3ccc(cc3C2)CN4CCN(CC4)C    		 Onalespib;
    AT13387
    42066
    XJY
    ZINC000169745165    		 1 C4 H9 B O2 InChI=1S/C4H9BO2/c6-5(7)4
    -2-1-3-4/h4,6-7H,1-3H2;
    MIUALDDWOKMYDA-UHFFFAOYSA-N    		 B(C1CCC1)(O)O; OB(O)C1CCC1 cyclobutylboronic acid
    42067
    XJZ    		 1 C23 H23 F3 N4 O4 InChI=1S/C23H23F3N4O4/c24
    -23(25,26)16-9-6-15(7-10-
    16)19-20(21(27)30-22(28)2
    9-19)34-13-3-12-33-17-5-2
    -1-4-14(17)8-11-18(31)32/
    h1-2,4-7,9-10H,3,8,11-13H
    2,(H,31,32)(H4,27,28,29,3
    0);
    OSOFZLUZBIQDGQ-UHFFFAOYSA-N    		 Nc1nc(c2ccc(cc2)C(F)(F)F)c(OCCCOc2ccccc2
    CCC(=O)O)c(N)n1; c1ccc(c(c1)CCC(=O)O)OCC
    COc2c(nc(nc2N)N)c3ccc(cc3)C(F)(F)F; Nc1n
    c(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccc(c
    c3)C(F)(F)F    		 3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
    42068
    XK0
    ZINC000039221106    		 1 C12 H16 N2 O S InChI=1S/C12H16N2OS/c1-12
    (7-8-16-11(13)14-12)9-3-5
    -10(15-2)6-4-9/h3-6H,7-8H
    2,1-2H3,(H2,13,14)/t12-/m
    0/s1;
    VKHSIJFRPDEMHV-LBPRGKRZSA-N    		 CC1(CCSC(=N1)N)c2ccc(cc2)OC; COc1ccc(cc1
    )[C]2(C)CCSC(=N2)N; COc1ccc(cc1)[C@]2(C)
    CCSC(=N2)N; C[C@]1(CCSC(=N1)N)c2ccc(cc2)
    OC; N1=C(SCCC1(c2ccc(OC)cc2)C)N    		 (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
    42069
    XK1    		 1 C4 H10 N2 O InChI=1S/C4H10N2O/c5-1-4-
    2-7-3-6-4/h4,6H,1-3,5H2/t
    4-/m1/s1;
    JUAFUPTWZIUUQO-SCSAIBSYSA-N    		 NC[CH]1COCN1; NCC1NCOC1; NC[C@@H]1COCN1;
    C1C(NCO1)CN; C1[C@H](NCO1)CN    		 1-[(4R)-1,3-oxazolidin-4-yl]methanamine
    42070
    XK2
    CHEMBL33647
    ZINC000003833856    		 2 C41 H38 N2 O3 InChI=1S/C41H38N2O3/c44-3
    9-37(25-29-11-3-1-4-12-29
    )42(27-31-19-21-33-15-7-9
    -17-35(33)23-31)41(46)43(
    38(40(39)45)26-30-13-5-2-
    6-14-30)28-32-20-22-34-16
    -8-10-18-36(34)24-32/h1-2
    4,37-40,44-45H,25-28H2/t3
    7-,38-,39+,40+/m1/s1;
    VUYPJDFAKYXJEV-WESAGZJESA-N    		 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C
    (=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc
    7ccccc7)O)O; O[C@@H]1[C@@H](O)[C@@H](Cc2
    ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6c
    cccc6c5)[C@@H]1Cc7ccccc7; O[CH]1[CH](O)[
    CH](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(C
    c5ccc6ccccc6c5)[CH]1Cc7ccccc7; c1ccc(cc1
    )CC2C(C(C(N(C(=O)N2Cc3ccc4ccccc4c3)Cc5cc
    c6ccccc6c5)Cc7ccccc7)O)O; O=C1N(C(C(O)C(
    O)C(N1Cc3cc2ccccc2cc3)Cc4ccccc4)Cc5ccccc
    5)Cc7cc6ccccc6cc7    		 [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE
    42071
    XK3    		 1 C17 H21 N3 O2 S InChI=1S/C17H21N3O2S/c1-2
    -10-7-8-23-15(10)13-9-19-
    16(18)14(20-13)11-3-5-12(
    6-4-11)17(21)22/h7-9,11-1
    2H,2-6H2,1H3,(H2,18,19)(H
    ,21,22)/t11-,12-;
    QTTNDIPJKXHHFL-HAQNSBGRSA-N    		 CCc1ccsc1c2cnc(c(n2)C3CCC(CC3)C(=O)O)N;
    CCc1ccsc1c2cnc(N)c(n2)[C@H]3CC[C@@H](CC3
    )C(O)=O; O=C(O)C3CCC(c2nc(c1sccc1CC)cnc2
    N)CC3; CCc1ccsc1c2cnc(N)c(n2)[CH]3CC[CH]
    (CC3)C(O)=O    		 4-[3-AMINO-6-(3-ETHYLTHIOPHEN-2-YL)PYRAZIN-2-YL]CYCLOHEXANE-1-CARBOXYLIC ACID
    42072
    XK4    		 6 C3 H8 N2 O InChI=1S/C3H8N2O/c4-3-1-2
    -6-5-3/h3,5H,1-2,4H2/t3-/
    m1/s1;
    IRMAFFLFVPYKOZ-GSVOUGTGSA-N    		 C1CONC1N; C1CON[C@H]1N; N[C@H]1CCON1; NC
    1NOCC1; N[CH]1CCON1    		 (3R)-1,2-oxazolidin-3-amine
    42073
    XK6    		 9 C10 H6 F N O5 S InChI=1S/C10H6FNO5S/c11-1
    8(16,17)7-3-1-2-5-8(7)12-
    4-6(9(5)13)10(14)15/h1-4H
    ,(H,12,13)(H,14,15);
    HRNLMDOGOLJRKZ-UHFFFAOYSA-N    		 OC(=O)C1=CNc2c(cccc2[S](F)(=O)=O)C1=O; F
    S(=O)(=O)c1cccc2c1NC=C(C2=O)C(=O)O; c1cc
    2c(c(c1)S(=O)(=O)F)NC=C(C2=O)C(=O)O    		 8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    42074
    XK7
    ZINC000039118034    		 2 C4 H8 N2 O InChI=1S/C4H8N2O/c5-3(7)4
    (6)1-2-4/h1-2,6H2,(H2,5,7
    );
    JFGXRDGYMLGBBB-UHFFFAOYSA-N    		 NC(=O)C1(CC1)N; NC(=O)C1(N)CC1; C1CC1(C(
    =O)N)N    		 1-aminocyclopropane-1-carboxamide
    42075
    XK8    		 1 C20 H28 N4 O5 InChI=1S/C20H28N4O5/c21-1
    9-18(15(7-3-4-11-25)23-20
    (22)24-19)29-13-5-12-28-1
    6-8-2-1-6-14(16)9-10-17(2
    6)27/h1-2,6,8,25H,3-5,7,9
    -13H2,(H,26,27)(H4,21,22,
    23,24);
    KIVXGXPLHYMNPB-UHFFFAOYSA-N    		 Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)
    n1; c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N
    )N)CCCCO; Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC
    (=O)O)c(N)n1    		 3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
    42076
    XK9
    ZINC000043201721    		 1 C18 H17 N7 O4 InChI=1S/C18H17N7O4/c1-10
    (22-23-18(19)24-27)11-5-7
    -13(8-6-11)20-17(26)14-9-
    12-3-2-4-15(25(28)29)16(1
    2)21-14/h2-9,21,27H,1H3,(
    H,20,26)(H3,19,23,24)/b22
    -10+;
    CTGMEYONMRTKGL-LSHDLFTRSA-N    		 CC(=NNC(=N)NO)c1ccc(NC(=O)c2[nH]c3c(cccc
    3[N+]([O-])=O)c2)cc1; CC(=NNC(=N)NO)c1cc
    c(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O
    -]; C/C(=N\NC(=N)NO)/c1ccc(cc1)NC(=O)c2c
    c3cccc(c3[nH]2)[N+](=O)[O-]; CC(=N\NC(=N
    )NO)/c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-
    ])=O)c2)cc1; [O-][N+](=O)c1cccc2c1nc(c2)
    C(=O)Nc3ccc(\C(=N\NC(=[N@H])NO)C)cc3    		 N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide
    42077
    XKA
    CHEMBL2398609
    ZINC000096908984    		 2 C18 H19 N5 O6 S2 InChI=1S/C18H19N5O6S2/c1-
    7-15(31-17(22-7)8-4-19-2-
    3-20-8)12(26)10-5-21-18(3
    0-10)23-16-14(28)13(27)11
    (25)9(6-24)29-16/h2-5,9,1
    1,13-14,16,24-25,27-28H,6
    H2,1H3,(H,21,23)/t9-,11-,
    13+,14+,16+/m1/s1;
    FESQRGIJCSQMRT-UFMGXSJKSA-N    		 Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)N[C@@H
    ]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O;
    Cc1c(sc(n1)c2cnccn2)C(=O)c3cnc(s3)NC4C(C
    (C(C(O4)CO)O)O)O; Cc1nc(sc1C(=O)c2sc(N[C
    H]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nc2)c4c
    nccn4; Cc1nc(sc1C(=O)c2sc(N[C@H]3O[C@H](
    CO)[C@@H](O)[C@H](O)[C@@H]3O)nc2)c4cnccn
    4    		 [2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
    42078
    XKB    		 2 C23 H24 N8 O5 InChI=1S/C23H24N8O5/c24-2
    2-29-20-16(19-25-7-8-30(1
    9)22)28-11-31(20)21-18(33
    )17(32)15(36-21)10-35-23(
    34)26-6-5-12-9-27-14-4-2-
    1-3-13(12)14/h1-4,7-9,11,
    15,17-18,21,27,32-33H,5-6
    ,10H2,(H2,24,29)(H,26,34)
    /t15-,17-,18-,21-/m1/s1;
    PHVKAGZMQNJNJY-QTQZEZTPSA-N    		 c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@
    H]([C@H]([C@@H](O3)n4cnc5c4nc(n6c5ncc6)N
    )O)O; Nc1nc2n(cnc2c3nccn13)[CH]4O[CH](CO
    C(=O)NCCc5c[nH]c6ccccc56)[CH](O)[CH]4O;
    Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(=
    O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O;
    c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3
    )n4cnc5c4nc(n6c5ncc6)N)O)O    		 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl 2-aminoethenoadenosine;
    [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
    42079
    XKD
    ZINC000019422287    		 1 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(5)
    4(7)6-2/h3H,5H2,1-2H3,(H,
    6,7)/t3-/m1/s1;
    CKQYFZPCICOPMQ-GSVOUGTGSA-N    		 CC(C(=O)NC)N; C[C@H](C(=O)NC)N; CNC(=O)C
    (C)N; CNC(=O)[CH](C)N; CNC(=O)[C@@H](C)N    		 N-methyl-D-alaninamide
    42080
    XKE    		 1 C32 H40 N4 O InChI=1S/C32H40N4O/c1-24(
    25-15-10-7-11-16-25)32-22
    -21-29(37)28(32)23-27(31(
    32)26-17-12-8-13-18-26)19
    -9-5-3-2-4-6-14-20-30-33-
    35-36-34-30/h7-8,10-13,15
    -18,28-29,37H,1-6,9,14,19
    -23H2,(H,33,34,35,36)/t28
    -,29+,32-/m0/s1;
    KWRMCWKEHBRILN-LBRLCBGXSA-N    		 C=C(c1ccccc1)[C@@]23CC[C@H]([C@@H]2CC(=C
    3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O; O[CH]1C
    C[C]2([CH]1CC(=C2c3ccccc3)CCCCCCCCCc4[nH
    ]nnn4)C(=C)c5ccccc5; C=C(c1ccccc1)C23CCC
    (C2CC(=C3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O;
    O[C@@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)C
    CCCCCCCCc4[nH]nnn4)C(=C)c5ccccc5; C=C(c1
    ccccc1)C12CCC(O)C2CC(CCCCCCCCCc2nnn[NH]2
    )=C1c1ccccc1    		 (1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol
    42081
    XKF    		 1 C24 H26 N8 O5 InChI=1S/C24H26N8O5/c1-25
    -23-30-21-17(20-26-8-9-31
    (20)23)29-12-32(21)22-19(
    34)18(33)16(37-22)11-36-2
    4(35)27-7-6-13-10-28-15-5
    -3-2-4-14(13)15/h2-5,8-10
    ,12,16,18-19,22,28,33-34H
    ,6-7,11H2,1H3,(H,25,30)(H
    ,27,35)/t16-,18-,19-,22-/
    m1/s1;
    CBOHRQLNXCBGQM-WGQQHEPDSA-N    		 CNc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](COC(
    =O)NCCc5c[nH]c6ccccc56)[C@@H](O)[C@H]4O;
    CNc1nc2c(c3n1ccn3)ncn2C4C(C(C(O4)COC(=O
    )NCCc5c[nH]c6c5cccc6)O)O; CNc1nc2c(c3n1c
    cn3)ncn2[C@H]4[C@@H]([C@@H]([C@H](O4)COC
    (=O)NCCc5c[nH]c6c5cccc6)O)O; CNc1nc2n(cn
    c2c3nccn13)[CH]4O[CH](COC(=O)NCCc5c[nH]c
    6ccccc56)[CH](O)[CH]4O    		 5'-O-[(3-Indolyl)-1-Ethyl]Carbamoyl N2-methyl-2-aminoethenoadenosine;
    [(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[2-(1~{H}-indol-3-yl)ethyl]carbamate
    42082
    XKG
    CHEMBL285913
    ZINC000100001979    		 4 C24 H27 N3 O3 InChI=1S/C24H27N3O3/c1-14
    -9-15(2)23(16(3)10-14)25-
    22-13-19-18-12-21(30-6)20
    (29-5)11-17(18)7-8-27(19)
    24(28)26(22)4/h9-13H,7-8H
    2,1-6H3/b25-22+;
    MCMSJVMUSBZUCN-YYDJUVGSSA-N    		 Cc1cc(c(c(c1)C)\N=C4/C=C3c2c(cc(c(c2)OC)
    OC)CCN3C(=O)N4C)C; COc1cc2CCN3C(=O)N(C)C
    (C=C3c2cc1OC)=Nc4c(C)cc(C)cc4C; Cc1cc(c(
    c(c1)C)/N=C/2\C=C3c4cc(c(cc4CCN3C(=O)N2C
    )OC)OC)C; Cc1cc(c(c(c1)C)N=C2C=C3c4cc(c(
    cc4CCN3C(=O)N2C)OC)OC)C    		 (2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2,3,6,7-tetrahydro-4H-pyrimido[6,1-a]isoquinolin-4-one;
    Trequinsin
    42083
    XKI    		 1 C23 H23 F3 N4 O4 InChI=1S/C23H23F3N4O4/c24
    -23(25,26)16-8-3-2-7-15(1
    6)19-20(21(27)30-22(28)29
    -19)34-13-5-12-33-17-9-4-
    1-6-14(17)10-11-18(31)32/
    h1-4,6-9H,5,10-13H2,(H,31
    ,32)(H4,27,28,29,30);
    OUIRZIUAXRLDKD-UHFFFAOYSA-N    		 Nc1nc(c2ccccc2C(F)(F)F)c(OCCCOc2ccccc2CC
    C(=O)O)c(N)n1; c1ccc(c(c1)CCC(=O)O)OCCCO
    c2c(nc(nc2N)N)c3ccccc3C(F)(F)F; Nc1nc(N)
    c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3C(F
    )(F)F    		 3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
    42084
    XKJ
    CHEMBL4068837
    ZINC000095713698    		 3 C18 H36 O6 InChI=1S/C18H36O6/c1-2-3-
    4-5-6-7-8-9-10-11-12-23-1
    8-17(22)16(21)15(20)14(13
    -19)24-18/h14-22H,2-13H2,
    1H3/t14-,15-,16+,17-,18-/
    m1/s1;
    PYIDGJJWBIBVIA-UYTYNIKBSA-N    		 CCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O
    )[CH]1O; C(O)C1C(C(O)C(C(O1)OCCCCCCCCCCC
    C)O)O; CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([
    C@@H]([C@H](O1)CO)O)O)O; CCCCCCCCCCCCOC1
    C(C(C(C(O1)CO)O)O)O; CCCCCCCCCCCCO[C@@H]
    1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O    		 dodecyl beta-D-glucopyranoside
    42085
    XKK    		 2 C23 H24 N8 O7 S InChI=1S/C23H24N8O7S/c24-
    23-28-21-17(20-25-7-8-30(
    20)23)27-11-31(21)22-19(3
    4)18(33)15(38-22)10-37-39
    (35,36)29-16(32)6-5-12-9-
    26-14-4-2-1-3-13(12)14/h1
    -4,7-9,11,15,18-19,22,26,
    33-34H,5-6,10H2,(H2,24,28
    )(H,29,32)/t15-,18-,19-,2
    2-/m1/s1;
    UXQPTDCOLAEKOF-CIVUBGFFSA-N    		 Nc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](CO[S]
    (=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C@@H](
    O)[C@H]4O; c1ccc2c(c1)c(c[nH]2)CCC(=O)NS
    (=O)(=O)OCC3C(C(C(O3)n4cnc5c4nc(n6c5ncc6
    )N)O)O; Nc1nc2n(cnc2c3nccn13)[CH]4O[CH](
    CO[S](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C
    H](O)[CH]4O; c1ccc2c(c1)c(c[nH]2)CCC(=O)
    NS(=O)(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3
    )n4cnc5c4nc(n6c5ncc6)N)O)O    		 5'-O-[N-(3-Indolepropionic acid)sulfamoyl] 2-aminoethenoadenosine;
    [(2~{R},3~{S},4~{R},5~{R})-5-(5-azanylimidazo[2,1-f]purin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate
    42086
    XKL
    CHEMBL2443029
    ZINC000095921246    		 1 C18 H15 N3 O7 InChI=1S/C18H15N3O7/c1-2-
    19-18(24)13-9-16(28-20-13
    )17-14(23)7-11(22)8-15(17
    )27-12-5-3-10(4-6-12)21(2
    5)26/h3-9,22-23H,2H2,1H3,
    (H,19,24);
    DAESMMVDEWYEKZ-UHFFFAOYSA-N    		 CCNC(=O)c1cc(on1)c2c(O)cc(O)cc2Oc3ccc(cc
    3)[N+]([O-])=O; O=C(c3noc(c2c(Oc1ccc([N+
    ]([O-])=O)cc1)cc(O)cc2O)c3)NCC; CCNC(=O)
    c1cc(on1)c2c(cc(cc2Oc3ccc(cc3)[N+](=O)[O
    -])O)O    		 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
    42087
    XKM    		 18 C30 H36 F2 N6 O3 S InChI=1S/C30H36F2N6O3S/c1
    -4-5-8-21(2)42-29-36-35-2
    8(38(29)23-9-6-13-33-19-2
    3)20-41-24-17-26(31)25(27
    (32)18-24)10-7-16-40-30(3
    9)34-22-11-14-37(3)15-12-
    22/h6,9,13,17-19,21-22H,4
    -5,8,11-12,14-16,20H2,1-3
    H3,(H,34,39)/t21-/m0/s1;
    OSNNCYCOPWLGKG-NRFANRHFSA-N    		 CCCC[C@H](C)Sc1nnc(COc2cc(F)c(C#CCOC(=O)
    NC3CCN(C)CC3)c(F)c2)n1c4cccnc4; CCCC[CH]
    (C)Sc1nnc(COc2cc(F)c(C#CCOC(=O)NC3CCN(C)
    CC3)c(F)c2)n1c4cccnc4; CCCCC(C)Sc1nnc(n1
    c2cccnc2)COc3cc(c(c(c3)F)C#CCOC(=O)NC4CC
    N(CC4)C)F; CN1CCC(NC(=O)OCC#Cc2c(F)cc(OC
    c3nnc(SC(C)CCCC)n3c3cccnc3)cc2F)CC1; CCC
    C[C@H](C)Sc1nnc(n1c2cccnc2)COc3cc(c(c(c3
    )F)C#CCOC(=O)NC4CCN(CC4)C)F    		 3-(2,6-difluoro-4-{[(4P)-5-{[(2S)-hexan-2-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate
    42088
    XKN    		 4 C30 H29 F N4 O4 S InChI=1S/C30H29FN4O4S/c1-
    4-22-13-23(15-26(14-22)40
    (31,37)38)18-33-11-12-35(
    21(2)17-33)30(36)24-9-10-
    28-27(16-24)32-20-34(28)1
    9-25-7-5-6-8-29(25)39-3/h
    1,5-10,13-16,20-21H,11-12
    ,17-19H2,2-3H3/t21-/m1/s1;
    ADWDKRWBNOJKEH-OAQYLSRUSA-N    		 COc1ccccc1Cn2cnc3cc(ccc23)C(=O)N4CCN(C[C
    H]4C)Cc5cc(cc(c5)[S](F)(=O)=O)C#C; C[C@@
    H]1CN(CCN1C(=O)c2ccc3c(c2)ncn3Cc4ccccc4O
    C)Cc5cc(cc(c5)S(=O)(=O)F)C#C; COc1ccccc1
    Cn2cnc3cc(ccc23)C(=O)N4CCN(C[C@H]4C)Cc5c
    c(cc(c5)[S](F)(=O)=O)C#C; COc1ccccc1Cn1c
    nc2cc(ccc12)C(=O)N1CCN(Cc2cc(cc(C#C)c2)S
    (F)(=O)=O)CC1C; CC1CN(CCN1C(=O)c2ccc3c(c
    2)ncn3Cc4ccccc4OC)Cc5cc(cc(c5)S(=O)(=O)F
    )C#C    		 3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride
    42089
    XKO    		 1 C24 H26 N8 O7 S InChI=1S/C24H26N8O7S/c1-2
    5-24-29-22-18(21-26-8-9-3
    1(21)24)28-12-32(22)23-20
    (35)19(34)16(39-23)11-38-
    40(36,37)30-17(33)7-6-13-
    10-27-15-5-3-2-4-14(13)15
    /h2-5,8-10,12,16,19-20,23
    ,27,34-35H,6-7,11H2,1H3,(
    H,25,29)(H,30,33)/t16-,19
    -,20-,23-/m1/s1;
    MCGJNWYQNXMIEN-UGTJMOTHSA-N    		 CNc1nc2c(c3n1ccn3)ncn2C4C(C(C(O4)COS(=O)
    (=O)NC(=O)CCc5c[nH]c6c5cccc6)O)O; CNc1nc
    2n(cnc2c3nccn13)[CH]4O[CH](CO[S](=O)(=O)
    NC(=O)CCc5c[nH]c6ccccc56)[CH](O)[CH]4O;
    CNc1nc2n(cnc2c3nccn13)[C@@H]4O[C@H](CO[S
    ](=O)(=O)NC(=O)CCc5c[nH]c6ccccc56)[C@@H]
    (O)[C@H]4O; CNc1nc2c(c3n1ccn3)ncn2[C@H]4
    [C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)
    CCc5c[nH]c6c5cccc6)O)O    		 5'-O-[N-(3-Indolepropionic acid)sulfamoyl] N2-methyl-2-aminoethenoadenosine;
    [(2~{R},3~{S},4~{R},5~{R})-5-[5-(methylamino)imidazo[2,1-f]purin-3-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[3-(1~{H}-indol-3-yl)propanoyl]sulfamate
    42090
    XKP    		 6 C23 H46 N O8 P InChI=1S/C23H46NO8P/c1-3-
    5-7-9-10-12-14-16-23(26)3
    2-21(20-31-33(27,28)30-18
    -17-24)19-29-22(25)15-13-
    11-8-6-4-2/h21H,3-20,24H2
    ,1-2H3,(H,27,28)/t21-/m1/
    s1;
    VYUSSAVVRCGYLY-OAQYLSRUSA-N    		 C(CCCCCCCCC)(=O)OC(COC(=O)CCCCCCC)COP(O)
    (=O)OCCN; CCCCCCCCCC(=O)OC(COC(=O)CCCCCC
    C)COP(=O)(O)OCCN; CCCCCCCCCC(=O)O[CH](CO
    C(=O)CCCCCCC)CO[P](O)(=O)OCCN; CCCCCCCCC
    C(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCC
    N; CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)C
    O[P](O)(=O)OCCN    		 (11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate
    42091
    XKQ    		 1 C24 H40 F2 N4 O6 InChI=1S/C24H40F2N4O6/c1-
    23(2,3)18(29-22(35)36-6)2
    1(34)30-12-13-8-7-9-14(13
    )16(30)19(32)28-15(10-11-
    24(4,25)26)17(31)20(33)27
    -5/h13-18,31H,7-12H2,1-6H
    3,(H,27,33)(H,28,32)(H,29
    ,35)/t13-,14-,15-,16-,17+
    ,18+/m0/s1;
    WQJQYHZGBBCHOT-UXJCHEOYSA-N    		 CNC(=O)C(O)C(CCC(C)(F)F)NC(=O)C1C2CCCC2C
    N1C(=O)C(NC(=O)OC)C(C)(C)C; CNC(=O)[CH](
    O)[CH](CCC(C)(F)F)NC(=O)[CH]1[CH]2CCC[CH
    ]2CN1C(=O)[CH](NC(=O)OC)C(C)(C)C; CC(C)(
    C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1
    C(=O)N[C@@H](CCC(C)(F)F)[C@H](C(=O)NC)O)
    NC(=O)OC; CC(C)(C)C(C(=O)N1CC2CCCC2C1C(=
    O)NC(CCC(C)(F)F)C(C(=O)NC)O)NC(=O)OC; CN
    C(=O)[C@H](O)[C@H](CCC(C)(F)F)NC(=O)[C@@
    H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)O
    C)C(C)(C)C    		 methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
    42092
    XKR
    CHEMBL4788936    		 2 C18 H17 Cl F2 N4 O3 S InChI=1S/C18H17ClF2N4O3S/
    c19-16-9(20)3-8(4-10(16)2
    1)11-1-2-12(23-11)17(28)2
    4-13(5-22)18-25-14(6-26)1
    5(7-27)29-18/h1-4,13,23,2
    6-27H,5-7,22H2,(H,24,28)/
    t13-/m0/s1;
    WFPSRMKUJDKZKQ-ZDUSSCGKSA-N    		 NC[CH](NC(=O)c1[nH]c(cc1)c2cc(F)c(Cl)c(F
    )c2)c3sc(CO)c(CO)n3; NC[C@H](NC(=O)c1[nH
    ]c(cc1)c2cc(F)c(Cl)c(F)c2)c3sc(CO)c(CO)n
    3; O=C(NC(CN)c1nc(CO)c(CO)s1)c1ccc([NH]1
    )c1cc(F)c(Cl)c(F)c1; c1cc([nH]c1c2cc(c(c
    (c2)F)Cl)F)C(=O)N[C@@H](CN)c3nc(c(s3)CO)
    CO; c1cc([nH]c1c2cc(c(c(c2)F)Cl)F)C(=O)N
    C(CN)c3nc(c(s3)CO)CO    		 N-{(1S)-2-amino-1-[4,5-bis(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3,5-difluorophenyl)-1H-pyrrole-2-carboxamide;
    NBD-14208
    42093
    XKS
    ZINC000004682874    		 2 C3 H7 N O InChI=1S/C3H7NO/c5-3-1-4-
    2-3/h3-5H,1-2H2;
    GMWFCJXSQQHBPI-UHFFFAOYSA-N    		 OC1CNC1; C1C(CN1)O azetidin-3-ol
    42094
    XKU    		 1 C20 H27 F3 N6 O3 S InChI=1S/C20H27F3N6O3S/c1
    -19(2,30)12-28-11-13(9-25
    -28)17-16(20(21,22)23)10-
    24-18(27-17)26-14-5-7-29(
    8-6-14)33(31,32)15-3-4-15
    /h9-11,14-15,30H,3-8,12H2
    ,1-2H3,(H,24,26,27);
    HTBKVAJZYRVZSW-UHFFFAOYSA-N    		 CC(C)(Cn1cc(cn1)c2c(cnc(n2)NC3CCN(CC3)S(
    =O)(=O)C4CC4)C(F)(F)F)O; CC(C)(O)Cn1cc(c
    n1)c2nc(NC3CCN(CC3)[S](=O)(=O)C4CC4)ncc2
    C(F)(F)F; O=S(=O)(C1CC1)N1CCC(Nc2nc(c3cn
    (CC(C)(C)O)nc3)c(cn2)C(F)(F)F)CC1    		 1-{(4M)-4-[2-{[1-(cyclopropanesulfonyl)piperidin-4-yl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrazol-1-yl}-2-methylpropan-2-ol
    42095
    XKV    		 1 C4 H10 N2 O InChI=1S/C4H10N2O/c1-2-3(
    5)4(6)7/h3H,2,5H2,1H3,(H2
    ,6,7);
    HNNJFUDLLWOVKZ-UHFFFAOYSA-N    		 CCC(C(=O)N)N; CCC(N)C(N)=O; CC[C@H](N)C(
    N)=O; CC[C@@H](C(=O)N)N; CC[CH](N)C(N)=O    		 (2R)-2-aminobutanamide
    42096
    XKW
    CHEMBL4570868    		 1 C17 H16 F3 N5 O2 S InChI=1S/C17H16F3N5O2S/c1
    8-17(19,20)9-1-2-11(22-6-
    9)12-3-4-13(24-12)15(27)2
    5-14(5-21)16-23-7-10(8-26
    )28-16/h1-4,6-7,14,24,26H
    ,5,8,21H2,(H,25,27)/t14-/
    m0/s1;
    HSHRFJIDBGHTKO-AWEZNQCLSA-N    		 c1cc(ncc1C(F)(F)F)c2ccc([nH]2)C(=O)NC(CN
    )c3ncc(s3)CO; NC[CH](NC(=O)c1[nH]c(cc1)c
    2ccc(cn2)C(F)(F)F)c3sc(CO)cn3; c1cc(ncc1
    C(F)(F)F)c2ccc([nH]2)C(=O)N[C@@H](CN)c3n
    cc(s3)CO; O=C(NC(CN)c1ncc(CO)s1)c1ccc([N
    H]1)c1ccc(cn1)C(F)(F)F; NC[C@H](NC(=O)c1
    [nH]c(cc1)c2ccc(cn2)C(F)(F)F)c3sc(CO)cn3    		 (5M)-N-{(1S)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl}-5-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrrole-2-carboxamide
    42097
    XKY    		 1 C4 H7 N3 InChI=1S/C4H7N3/c5-1-4-2-
    6-3-7-4/h4,6-7H,2-3H2;
    FEQLHIQTBHWUKN-UHFFFAOYSA-N    		 C1[C@H](NCN1)C#N; C1C(NCN1)C#N; N#C[C@@H
    ]1CNCN1; N#CC1NCNC1; N#C[CH]1CNCN1    		 (4S)-imidazolidine-4-carbonitrile
    42098
    XL0    		 50 C40 H75 O10 P InChI=1S/C40H75O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-40(44)50
    -38(36-49-51(45,46)48-34-
    37(42)33-41)35-47-39(43)3
    1-29-27-25-23-21-19-16-14
    -12-10-8-6-4-2/h14,16-18,
    37-38,41-42H,3-13,15,19-3
    6H2,1-2H3,(H,45,46)/b16-1
    4-,18-17-/t37-,38-/m1/s1;
    VCYYBLIRAQBPTM-CTDKCSBDSA-N    		 O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC
    /C=C\CCCCCC)CCCCCCC/C=C\CCCCCCCC; CCCCCC
    CCC=CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=C
    CCCCCC)CO[P](O)(=O)OC[CH](O)CO; CCCCCCCC
    \C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C
    =C/CCCCCC)CO[P](O)(=O)OC[C@H](O)CO; CCCC
    CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC
    CC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](CO)O; C
    CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC
    =CCCCCCC)COP(=O)(O)OCC(CO)O    		 (7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate
    42099
    XL1    		 0 C2 H6 S InChI=1/C2H6S/c1-2-3/h3H,
    2H2,1H3;
    DNJIEGIFACGWOD-UHFFFAOYAW    		 SCC; CCS ETHANETHIOL
    42100
    XL2
    ZINC000230570438    		 2 C18 H19 F N4 O S InChI=1S/C18H19FN4OS/c1-1
    0(23(2)3)11-4-6-13(7-5-11
    )21-18-22-16-14(17(20)24)
    8-12(19)9-15(16)25-18/h4-
    10H,1-3H3,(H2,20,24)(H,21
    ,22)/t10-/m1/s1;
    ZZNKSJOSXHEVOQ-SNVBAGLBSA-N    		 O=C(c1cc(F)cc2sc(nc12)Nc3ccc(cc3)C(N(C)C
    )C)N; C[C@@H](N(C)C)c1ccc(Nc2sc3cc(F)cc(
    C(N)=O)c3n2)cc1; CC(c1ccc(cc1)Nc2nc3c(cc
    (cc3s2)F)C(=O)N)N(C)C; C[CH](N(C)C)c1ccc
    (Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1; C[C@H](c
    1ccc(cc1)Nc2nc3c(cc(cc3s2)F)C(=O)N)N(C)C    		 2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide
    42101
    XL3
    CHEMBL1236818
    ZINC000000897490    		 2 C3 H8 S InChI=1S/C3H8S/c1-2-3-4/h
    4H,2-3H2,1H3;
    SUVIGLJNEAMWEG-UHFFFAOYSA-N    		 CCCS; SCCC propane-1-thiol
    42102
    XL4
    ZINC000027558640    		 2 C11 H14 N2 InChI=1S/C11H14N2/c1-8(6-
    12)10-7-13-11-5-3-2-4-9(1
    0)11/h2-5,7-8,13H,6,12H2,
    1H3/t8-/m0/s1;
    UNUICNBHOJTXMS-QMMMGPOBSA-N    		 C[C@@H](CN)c1c[nH]c2c1cccc2; C[CH](CN)c1
    c[nH]c2ccccc12; CC(CN)c1cnc2ccccc12; C[C
    @@H](CN)c1c[nH]c2ccccc12; CC(CN)c1c[nH]c
    2c1cccc2    		 (2R)-2-(1H-indol-3-yl)propan-1-amine
    42103
    XL5    		 1 C22 H21 Cl2 F N4 O4 InChI=1S/C22H21Cl2FN4O4/c
    1-4-18(30)28-15-7-5-6-14(
    25)21(15)29-22-26-9-12(10
    -27-22)33-11-13-19(23)16(
    31-2)8-17(32-3)20(13)24/h
    5-10H,4,11H2,1-3H3,(H,28,
    30)(H,26,27,29);
    QQZLOGCMIZJHHI-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c
    3Cl)OC)OC)Cl)F; c1(c(c(c(Cl)c(OC)c1)COc3
    cnc(Nc2c(cccc2NC(CC)=O)F)nc3)Cl)OC; CCC(
    =O)Nc1cccc(F)c1Nc2ncc(OCc3c(Cl)c(OC)cc(O
    C)c3Cl)cn2    		 N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-fluorophenyl]propanamide
    42104
    XL6    		 5 C23 H24 Cl2 N4 O4 InChI=1S/C23H24Cl2N4O4/c1
    -5-19(30)28-16-8-6-7-13(2
    )22(16)29-23-26-10-14(11-
    27-23)33-12-15-20(24)17(3
    1-3)9-18(32-4)21(15)25/h6
    -11H,5,12H2,1-4H3,(H,28,3
    0)(H,26,27,29);
    HPDWTQKRQUCMTC-UHFFFAOYSA-N    		 c1(OC)c(Cl)c(c(c(c1)OC)Cl)COc2cnc(nc2)Nc
    3c(NC(CC)=O)cccc3C; CCC(=O)Nc1cccc(C)c1N
    c2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2; CCC(
    =O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)
    OC)OC)Cl)C    		 N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide
    42105
    XL7    		 1 C22 H20 Cl3 F N4 O4 InChI=1S/C22H20Cl3FN4O4/c
    1-4-18(31)29-15-6-11(26)5
    -14(23)21(15)30-22-27-8-1
    2(9-28-22)34-10-13-19(24)
    16(32-2)7-17(33-3)20(13)2
    5/h5-9H,4,10H2,1-3H3,(H,2
    9,31)(H,27,28,30);
    MGRZNNQBILIXES-UHFFFAOYSA-N    		 c1(cc(c(c(c1Cl)COc2cnc(nc2)Nc3c(NC(CC)=O
    )cc(cc3Cl)F)Cl)OC)OC; CCC(=O)Nc1cc(F)cc(
    Cl)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
    ; CCC(=O)Nc1cc(cc(c1Nc2ncc(cn2)OCc3c(c(c
    c(c3Cl)OC)OC)Cl)Cl)F    		 N-[3-chloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-5-fluorophenyl]propanamide
    42106
    XL8    		 1 C22 H20 Cl4 N4 O4 InChI=1S/C22H20Cl4N4O4/c1
    -4-18(31)29-15-6-11(23)5-
    14(24)21(15)30-22-27-8-12
    (9-28-22)34-10-13-19(25)1
    6(32-2)7-17(33-3)20(13)26
    /h5-9H,4,10H2,1-3H3,(H,29
    ,31)(H,27,28,30);
    PKLZCNWCSPPNIU-UHFFFAOYSA-N    		 CCC(=O)Nc1cc(Cl)cc(Cl)c1Nc2ncc(OCc3c(Cl)
    c(OC)cc(OC)c3Cl)cn2; CCC(=O)Nc1cc(cc(c1N
    c2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)Cl)Cl
    ; c1(c(Cl)c(c(c(c1)OC)Cl)COc3cnc(Nc2c(cc
    (cc2NC(CC)=O)Cl)Cl)nc3)OC    		 N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide
    42107
    XL9    		 1 C24 H26 Cl2 N4 O4 InChI=1S/C24H26Cl2N4O4/c1
    -4-20(31)28-16-7-8-34-12-
    17(16)30-24-27-11-14-9-13
    (5-6-15(14)29-24)21-22(25
    )18(32-2)10-19(33-3)23(21
    )26/h5-6,9-11,16-17H,4,7-
    8,12H2,1-3H3,(H,28,31)(H,
    27,29,30)/t16-,17+/m0/s1;
    YLMQSRWGLUFWCN-DLBZAZTESA-N    		 CCC(=O)N[CH]1CCOC[CH]1Nc2ncc3cc(ccc3n2)c
    4c(Cl)c(OC)cc(OC)c4Cl; CCC(=O)NC1CCOCC1N
    c2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl;
    CCC(=O)N[C@H]1CCOC[C@H]1Nc2ncc3cc(ccc3n2
    )c4c(Cl)c(OC)cc(OC)c4Cl; CCC(=O)N[C@H]1C
    COC[C@H]1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)
    OC)OC)Cl; c4(c(Cl)c(c1ccc3c(c1)cnc(NC2CO
    CCC2NC(CC)=O)n3)c(c(c4)OC)Cl)OC    		 N-[(3S,4S)-3-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}oxan-4-yl]propanamide
    42108
    XLB
    CHEMBL4090439    		 2 C15 H12 B Cl O4 InChI=1S/C15H12BClO4/c17-
    14-9-13(16(20)21)7-6-11(1
    4)5-4-10-2-1-3-12(8-10)15
    (18)19/h1-9,20-21H,(H,18,
    19)/b5-4+;
    ZEPBMSWEDHLTGZ-SNAWJCMRSA-N    		 OB(O)c1ccc(/C=C/c2cccc(c2)C(O)=O)c(Cl)c1
    ; c2c(cc(\C=C\c1c(cc(B(O)O)cc1)Cl)cc2)C(
    O)=O; OB(O)c1ccc(C=Cc2cccc(c2)C(O)=O)c(C
    l)c1; B(c1ccc(c(c1)Cl)C=Cc2cccc(c2)C(=O)
    O)(O)O; B(c1ccc(c(c1)Cl)/C=C/c2cccc(c2)C
    (=O)O)(O)O    		 3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid
    42109
    XLC
    CHEMBL227121
    ZINC000021289563    		 1 C24 H23 Cl3 N4 O2 S InChI=1S/C24H23Cl3N4O2S/c
    1-30-8-10-31(11-9-30)13-1
    5-14-34-22(21(15)27)24(33
    )29-20-7-4-17(26)12-19(20
    )23(32)28-18-5-2-16(25)3-
    6-18/h2-7,12,14H,8-11,13H
    2,1H3,(H,28,32)(H,29,33);
    FIZKTFMGWNHPMZ-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2csc(c2Cl)C(=O)Nc3ccc(cc3C(
    =O)Nc4ccc(cc4)Cl)Cl; CN1CCN(CC1)Cc2csc(C
    (=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cc4)c2Cl
    ; Clc1ccc(cc1)NC(=O)c2cc(Cl)ccc2NC(=O)c3
    scc(c3Cl)CN4CCN(C)CC4    		 3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENECARBOXAMIDE
    42110
    XLD
    CHEMBL173994
    ZINC000001493808    		 1 C23 H20 Cl3 N5 O4 S InChI=1S/C23H20Cl3N5O4S/c
    1-31(23-27-5-6-35-23)10-1
    2-11-36-20(18(12)26)22(33
    )30-19-15(7-14(25)8-16(19
    )34-2)21(32)29-17-4-3-13(
    24)9-28-17/h3-4,7-9,11H,5
    -6,10H2,1-2H3,(H,30,33)(H
    ,28,29,32);
    FBXIHZSULWMHJY-UHFFFAOYSA-N    		 CN(Cc1csc(c1Cl)C(=O)Nc2c(cc(cc2OC)Cl)C(=
    O)Nc3ccc(cn3)Cl)C4=NCCO4; COc1cc(Cl)cc(C
    (=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(CN(C)C4=
    NCCO4)c3Cl; Clc1c(scc1CN(C2=NCCO2)C)C(=O
    )Nc4c(C(=O)Nc3ncc(Cl)cc3)cc(Cl)cc4OC    		 3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CARBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)METHYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE
    42111
    XLF
    ZINC000001532611    		 2 C5 H10 O5 InChI=1S/C5H10O5/c6-2-5(9
    )4(8)3(7)1-10-5/h3-4,6-9H
    ,1-2H2/t3-,4+,5-/m1/s1;
    LQXVFWRQNMEDEE-MROZADKFSA-N    		 C1[C@H]([C@@H]([C@](O1)(CO)O)O)O; OC[C@@
    ]1(O)OC[C@@H](O)[C@@H]1O; OCC1(O)OCC(O)C
    1O; C1C(C(C(O1)(CO)O)O)O; OC[C]1(O)OC[CH
    ](O)[CH]1O    		 beta-D-xylulofuranose;
    beta-D-xylulose;
    D-xylulose;
    xylulose
    42112
    XLI
    CHEMBL1097361
    ZINC000044460279    		 3 C27 H52 N4 O5 S InChI=1S/C27H52N4O5S/c1-9
    -10-12-28-25(34)19(6)16-2
    4(33)22(14-17(2)3)31-26(3
    5)21(11-13-37-8)30-27(36)
    23(15-18(4)5)29-20(7)32/h
    17-19,21-24,33H,9-16H2,1-
    8H3,(H,28,34)(H,29,32)(H,
    30,36)(H,31,35)/t19-,21+,
    22+,23+,24+/m1/s1;
    PEWRQHFGBBTOMS-FFYZIMEISA-N    		 CCCCNC(=O)C(C)CC(C(CC(C)C)NC(=O)C(CCSC)N
    C(=O)C(CC(C)C)NC(=O)C)O; O=C(NC(C(=O)NC(
    CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)C(NC(=O)
    C)CC(C)C; CCCCNC(=O)[C@H](C)C[C@@H]([C@H
    ](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC
    (C)C)NC(=O)C)O; CCCCNC(=O)[C@H](C)C[C@H]
    (O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[
    C@H](CC(C)C)NC(C)=O; CCCCNC(=O)[CH](C)C[
    CH](O)[CH](CC(C)C)NC(=O)[CH](CCSC)NC(=O)
    [CH](CC(C)C)NC(C)=O    		 N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide
    42113
    XLJ
    ZINC000027558642    		 1 C11 H14 N2 InChI=1S/C11H14N2/c1-8(6-
    12)10-7-13-11-5-3-2-4-9(1
    0)11/h2-5,7-8,13H,6,12H2,
    1H3/t8-/m1/s1;
    UNUICNBHOJTXMS-MRVPVSSYSA-N    		 C[CH](CN)c1c[nH]c2ccccc12; CC(c1cnc2cccc
    c12)CN; C[C@H](CN)c1c[nH]c2c1cccc2; C[C@
    H](CN)c1c[nH]c2ccccc12; CC(CN)c1c[nH]c2c
    1cccc2    		 (2S)-2-(1H-indol-3-yl)propan-1-amine
    42114
    XLK    		 8 C25 H41 F O3 InChI=1S/C25H41FO3/c1-15(
    4-6-18(28)14-26)20-8-9-21
    -19-7-5-16-12-17(27)10-11
    -24(16,2)22(19)13-23(29)2
    5(20,21)3/h15-17,19-23,27
    ,29H,4-14H2,1-3H3/t15-,16
    -,17-,19+,20-,21+,22+,23+
    ,24+,25-/m1/s1;
    OEUSHDZYFDYIIU-INXSVRIUSA-N    		 C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4
    C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C; CC
    (CCC(=O)CF)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4
    )O)C)O)C; C[C@H](CCC(=O)CF)[C@H]1CC[C@H]
    2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H
    ]3C[C@H](O)[C@]12C; C[C@H](CCC(=O)CF)[C@
    H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC
    [C@H]4[C@@]3(CC[C@H](C4)O)C)O)C; FCC(=O)
    CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21
    C    		 (5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
    42115
    XLN    		 15 C17 H33 N2 O8 P S InChI=1S/C17H33N2O8PS/c1-
    4-5-6-11-29(25,26)12-7-9-
    18-14(20)8-10-19-16(22)15
    (21)17(2,3)13-27-28(23)24
    /h6,11,15,21,23-24H,4-5,7
    -10,12-13H2,1-3H3,(H,18,2
    0)(H,19,22)/b11-6-/t15-/m
    0/s1;
    FSMMECVJUFTNBW-FTXNUJCXSA-N    		 CCCC=CS(=O)(=O)CCCNC(=O)CCNC(=O)C(C(C)(C
    )COP(O)O)O; CCC/C=C\S(=O)(=O)CCCNC(=O)CC
    NC(=O)[C@@H](C(C)(C)COP(O)O)O; CCCC=C[S]
    (=O)(=O)CCCNC(=O)CCNC(=O)[CH](O)C(C)(C)C
    OP(O)O; CCC[C@H]=[C@H]S(CCCNC(CCNC(C(C(C
    OP(O)O)(C)C)O)=O)=O)(=O)=O; CCC\C=C/[S](
    =O)(=O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)C
    OP(O)O    		 N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide
    42116
    XLO
    CHEMBL4069407    		 2 C15 H11 Cl O3 InChI=1S/C15H11ClO3/c16-1
    4-9-13(17)7-6-11(14)5-4-1
    0-2-1-3-12(8-10)15(18)19/
    h1-9,17H,(H,18,19)/b5-4+;
    FFFUYAAIQHIBGO-SNAWJCMRSA-N    		 c1cc(cc(c1)C(=O)O)/C=C/c2ccc(cc2Cl)O; Oc
    1ccc(C=Cc2cccc(c2)C(O)=O)c(Cl)c1; c2ccc(
    \C=C\c1c(cc(cc1)O)Cl)cc2C(O)=O; c1cc(cc(
    c1)C(=O)O)C=Cc2ccc(cc2Cl)O; Oc1ccc(/C=C/
    c2cccc(c2)C(O)=O)c(Cl)c1    		 3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid
    42117
    XLP
    CHEMBL1579917
    ZINC000000158619    		 2 C8 H5 N O2 S InChI=1S/C8H5NO2S/c10-8(1
    1)5-1-2-6-7(3-5)12-4-9-6/
    h1-4H,(H,10,11);
    DMPZJACLHDWUFS-UHFFFAOYSA-N    		 OC(=O)c1ccc2ncsc2c1; n1csc2cc(C(O)=O)ccc
    12; c1cc2c(cc1C(=O)O)scn2    		 1,3-benzothiazole-6-carboxylic acid
    42118
    XLR    		 1 C7 H14 F2 N O8 P InChI=1S/C7H14F2NO8P/c8-7
    (9,19(16,17)18)1-4(12)6(1
    4)5(13)2-10(15)3-11/h3-6,
    12-15H,1-2H2,(H2,16,17,18
    )/t4-,5+,6-/m1/s1;
    JNDAAKGDFVOUBF-NGJCXOISSA-N    		 C(C(C(C(CN(C=O)O)O)O)O)C(F)(F)P(=O)(O)O;
    FC(F)(CC(O)C(O)C(O)CN(O)C=O)P(=O)(O)O;
    O[CH](CN(O)C=O)[CH](O)[CH](O)CC(F)(F)[P]
    (O)(O)=O; O[C@@H](CN(O)C=O)[C@H](O)[C@H]
    (O)CC(F)(F)[P](O)(O)=O; C([C@H]([C@H]([C
    @H](CN(C=O)O)O)O)O)C(F)(F)P(=O)(O)O    		 1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol
    42119
    XLS
    CHEMBL1236821
    DB09419
    ZINC000018168715    		 61 C5 H10 O5 InChI=1S/C5H10O5/c6-1-3(8
    )5(10)4(9)2-7/h1,3-5,7-10
    H,2H2/t3-,4+,5+/m0/s1;
    PYMYPHUHKUWMLA-VPENINKCSA-N    		 O=CC(O)C(O)C(O)CO; OC[CH](O)[CH](O)[CH](
    O)C=O; C([C@H]([C@@H]([C@H](C=O)O)O)O)O;
    OC[C@@H](O)[C@H](O)[C@@H](O)C=O; C(C(C(
    C(C=O)O)O)O)O    		 D-xylose;
    D-XYLOSE (LINEAR FORM)
    42120
    XLV
    CHEMBL4760618
    ZINC000000164496    		 1 C5 H8 N2 O InChI=1S/C5H8N2O/c1-3-4(2
    )7-8-5(3)6/h6H2,1-2H3;
    PYNDWPFZDQONDV-UHFFFAOYSA-N    		 Cc1c(noc1N)C; Cc1noc(N)c1C; n1oc(N)c(C)c
    1C    		 3,4-dimethyl-1,2-oxazol-5-amine
    42121
    XLW    		 4 C16 H13 F N4 O InChI=1S/C16H13FN4O/c17-1
    2-4-3-11(15(22)8-12)9-20-
    16-13(2-1-6-19-16)14-5-7-
    18-10-21-14/h1-8,10,22H,9
    H2,(H,19,20);
    GEXFOIODJDMVND-UHFFFAOYSA-N    		 Oc1cc(F)ccc1CNc2ncccc2c3ccncn3; Fc1ccc(C
    Nc2ncccc2c2ccncn2)c(O)c1; c1cc(c(nc1)NCc
    2ccc(cc2O)F)c3ccncn3    		 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
    42122
    XLX
    ZINC000098209610    		 2 C11 H18 N2 O6 InChI=1S/C11H18N2O6/c14-8
    (2-1-3-10(16)17)12-6-7-13
    -9(15)4-5-11(18)19/h1-7H2
    ,(H,12,14)(H,13,15)(H,16,
    17)(H,18,19);
    JUHMDCQKNGDTCV-UHFFFAOYSA-N    		 C(CC(=O)NCCNC(=O)CCC(=O)O)CC(=O)O; OC(=O
    )CCCC(=O)NCCNC(=O)CCC(O)=O; O=C(NCCNC(=O
    )CCC(=O)O)CCCC(=O)O    		 4,4'-(ethylenediimino)bis[4-oxobutyrate];
    1,2-bis(maleimido)ethane, hydrolyzed open form
    42123
    XLY    		 1 C10 H12 N2 O InChI=1S/C10H12N2O/c1-7-6
    -11-9-5-3-2-4-8(9)10(13)1
    2-7/h2-5,7,11H,6H2,1H3,(H
    ,12,13);
    XOMCUECONFZUOE-UHFFFAOYSA-N    		 CC1CNc2ccccc2C(=O)N1; N2C(c1ccccc1NCC2C)
    =O; C[CH]1CNc2ccccc2C(=O)N1; C[C@H]1CNc2
    ccccc2C(=O)N1    		 (3R)-3-methyl-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one
    42124
    XLZ    		 1 C24 H26 Cl N5 O4 S InChI=1S/C24H26ClN5O4S/c1
    -14(30-12-17(28-29-30)5-4
    -10-26)18-6-3-7-19-21(23(
    24(31)32)27-22(18)19)15-8
    -9-16(20(25)11-15)13-35(2
    ,33)34/h3,6-9,11-12,14,27
    H,4-5,10,13,26H2,1-2H3,(H
    ,31,32)/t14-/m0/s1;
    KDTZTJQZIZYAAU-AWEZNQCLSA-N    		 C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)C
    S(=O)(=O)C)C(=O)O)n4cc(nn4)CCCN; C[C@H](
    n1cc(CCCN)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4
    ccc(C[S](C)(=O)=O)c(Cl)c4; CC(c1cccc2c1[
    nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)
    n4cc(nn4)CCCN; C[CH](n1cc(CCCN)nn1)c2ccc
    c3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c
    (Cl)c4    		 7-[(1~{S})-1-[4-(3-azanylpropyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    42125
    XM0
    CHEMBL1188176
    ZINC000001680937    		 3 C9 H11 N InChI=1S/C9H11N/c10-9-5-7
    -3-1-2-4-8(7)6-9/h1-4,9H,
    5-6,10H2;
    LMHHFZAXSANGGM-UHFFFAOYSA-N    		 c1ccc2c(c1)CC(C2)N; NC1Cc2ccccc2C1 INDAN-2-AMINE
    42126
    XM1
    CHEMBL1236822
    ZINC000058649914    		 2 C20 H23 Cl N6 O InChI=1S/C20H23ClN6O/c21-
    16-3-1-14(2-4-16)11-15(12
    -22)20(28)27-9-7-26(8-10-
    27)19-17-5-6-23-18(17)24-
    13-25-19/h1-6,13,15H,7-12
    ,22H2,(H,23,24,25)/t15-/m
    0/s1;
    IYQSFRNHWXBIKV-HNNXBMFYSA-N    		 O=C(N3CCN(c1ncnc2c1ccn2)CC3)C(Cc4ccc(Cl)
    cc4)CN; c1cc(ccc1C[C@@H](CN)C(=O)N2CCN(C
    C2)c3c4cc[nH]c4ncn3)Cl; NC[C@H](Cc1ccc(C
    l)cc1)C(=O)N2CCN(CC2)c3ncnc4[nH]ccc34; c
    1cc(ccc1CC(CN)C(=O)N2CCN(CC2)c3c4cc[nH]c
    4ncn3)Cl; NC[CH](Cc1ccc(Cl)cc1)C(=O)N2CC
    N(CC2)c3ncnc4[nH]ccc34    		 (2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
    42127
    XM2    		 1 C32 H44 N4 O7 InChI=1S/C32H44N4O7/c1-21
    (43-32(2,3)4)27(36-31(41)
    42-20-23-13-9-6-10-14-23)
    30(40)35-26(17-22-11-7-5-
    8-12-22)29(39)34-25(19-37
    )18-24-15-16-33-28(24)38/
    h5-14,21,24-27,37H,15-20H
    2,1-4H3,(H,33,38)(H,34,39
    )(H,35,40)(H,36,41)/t21-,
    24+,25+,26+,27+/m1/s1;
    QJOPPFBQFHKESK-FFXRMZKPSA-N    		 c1ccc(cc1)COC(NC(C(=O)NC(C(NC(CC2C(NCC2)
    =O)CO)=O)Cc3ccccc3)C(C)OC(C)(C)C)=O; C[C
    H](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)
    N[CH](Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC
    3=O; CC(C(C(=O)NC(Cc1ccccc1)C(=O)NC(CC2C
    CNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C; C[
    C@H]([C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)
    N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccc
    cc3)OC(C)(C)C; C[C@@H](OC(C)(C)C)[C@H](N
    C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C
    (=O)N[C@H](CO)C[C@@H]3CCNC3=O    		 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
    42128
    XM4
    ZINC000000128986    		 1 C9 H10 Cl N O InChI=1S/C9H10ClNO/c1-6-5
    -8(10)3-4-9(6)11-7(2)12/h
    3-5H,1-2H3,(H,11,12);
    WMHHXYOPEQARIN-UHFFFAOYSA-N    		 Cc1cc(ccc1NC(=O)C)Cl; CC(=O)Nc1ccc(Cl)cc
    1C; N(c1ccc(cc1C)Cl)C(C)=O    		 N-(4-chloro-2-methylphenyl)acetamide
    42129
    XM5
    CHEMBL492762
    DB08744
    ZINC000000900156    		 6 C12 H11 N O4 InChI=1S/C12H11NO4/c1-13-
    10(14)5-9(15-2)7-3-4-8-12
    (11(7)13)17-6-16-8/h3-5H,
    6H2,1-2H3;
    DPXXJCMMMXZVSW-UHFFFAOYSA-N    		 O=C1C=C(OC)c3c(N1C)c2OCOc2cc3; COC1=CC(=
    O)N(C)c2c3OCOc3ccc12; CN1c2c(ccc3c2OCO3)
    C(=CC1=O)OC    		 6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
    42130
    XM6    		 3 C17 H14 F N3 O InChI=1S/C17H14FN3O/c18-1
    3-7-6-12(16(22)10-13)11-2
    1-17-14(4-3-9-20-17)15-5-
    1-2-8-19-15/h1-10,22H,11H
    2,(H,20,21);
    FIQJLLWADQSRDK-UHFFFAOYSA-N    		 Oc1cc(F)ccc1CNc2ncccc2c3ccccn3; c1ccnc(c
    1)c2cccnc2NCc3ccc(cc3O)F; Fc1ccc(CNc2ncc
    cc2c2ccccn2)c(O)c1    		 2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol
    42131
    XM7    		 3 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-2
    1-24(19,20)22-2-5-7(17)8(
    18)11(23-5)16-4-15-6-9(12
    )13-3-14-10(6)16/h3-5,7-8
    ,11,17-18H,2H2,1H3,(H,19,
    20)(H2,12,13,14)/t5-,7-,8
    -,11-/m1/s1;
    OYQVPLDFZZKUTQ-IOSLPCCCSA-N    		 CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n
    2cnc3c(N)ncnc23; c1nc3c(c(n1)N)ncn3C2C(C
    (C(O2)COP(OC)(O)=O)O)O; COP(=O)(O)OC[C@@
    H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)
    O)O; COP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc
    3N)O)O; CO[P](O)(=O)OC[C@H]1O[C@H]([C@H]
    (O)[C@@H]1O)n2cnc3c(N)ncnc23    		 5'-O-[(R)-hydroxy(methoxy)phosphoryl]adenosine
    42132
    XM8    		 2 C27 H27 Cl N2 O5 S InChI=1S/C27H27ClN2O5S/c1
    -16(35-14-18-8-6-17(13-29
    )7-9-18)21-4-3-5-22-24(26
    (27(31)32)30-25(21)22)19-
    10-11-20(23(28)12-19)15-3
    6(2,33)34/h3-12,16,30H,13
    -15,29H2,1-2H3,(H,31,32)/
    t16-/m0/s1;
    JCXDRPGSXCBCFR-INIZCTEOSA-N    		 C[C@H](OCc1ccc(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)OCc4ccc(cc4)CN; CC(c1cccc2c
    1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)
    O)OCc4ccc(cc4)CN; C[CH](OCc1ccc(CN)cc1)c
    2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)
    =O)c(Cl)c4    		 7-[(1~{S})-1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    42133
    XMA
    ZINC000006199166    		 1 C27 H29 Cl N4 O5 S InChI=1S/C27H29ClN4O5S/c1
    -36-19-27-18-31(38(34,35)
    24-5-3-20-14-22(28)4-2-21
    (20)15-24)16-25(33)32(27)
    17-26(37-27)8-12-30(13-9-
    26)23-6-10-29-11-7-23/h2-
    7,10-11,14-15H,8-9,12-13,
    16-19H2,1H3/t27-/m0/s1;
    OCCGRNQFQCNISA-MHZLTWQESA-N    		 COC[C]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)
    O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5; COC[C@
    @]12C[N@@](CC(=O)N1CC3(O2)CCN(CC3)c4ccnc
    c4)S(=O)(=O)c5ccc6cc(ccc6c5)Cl; COC[C@@]
    12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S]
    (=O)(=O)c5ccc6cc(Cl)ccc6c5; Clc2ccc1cc(c
    cc1c2)S(=O)(=O)N4CC(=O)N3CC6(OC3(COC)C4)
    CCN(c5ccncc5)CC6; COCC12CN(CC(=O)N1CC3(O
    2)CCN(CC3)c4ccncc4)S(=O)(=O)c5ccc6cc(ccc
    6c5)Cl    		 (-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-(METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE
    42134
    XMB
    ZINC000003995145    		 1 C28 H34 Cl N5 O5 S2 InChI=1S/C28H34ClN5O5S2/c
    29-24-3-1-23-18-26(4-2-22
    (23)17-24)41(38,39)32-20-
    27(28(35)34-13-15-40(36,3
    7)16-14-34)31-19-21-7-11-
    33(12-8-21)25-5-9-30-10-6
    -25/h1-6,9-10,17-18,21,27
    ,31-32H,7-8,11-16,19-20H2
    /t27-/m0/s1;
    PCKATVPAEVWNGE-MHZLTWQESA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC[C@@H](C(
    =O)N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5
    ; Clc1ccc2cc(ccc2c1)[S](=O)(=O)NC[CH](NC
    C3CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)C
    C5; O=S5(=O)CCN(C(=O)C(NCC2CCN(c1ccncc1)
    CC2)CNS(=O)(=O)c4cc3ccc(Cl)cc3cc4)CC5; C
    lc1ccc2cc(ccc2c1)[S](=O)(=O)NC[C@H](NCC3
    CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)CC5
    ; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NCC(C(=O)
    N3CCS(=O)(=O)CC3)NCC4CCN(CC4)c5ccncc5    		 4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-1-OXO-2-[[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]AMINO]PROPYL]-THIOMORPHOLINE-1,1-DIOXIDE
    42135
    XMC
    ZINC000029043452    		 1 C30 H34 Cl N5 O5 S InChI=1S/C30H34ClN5O5S/c3
    1-25-3-1-24-18-27(4-2-23(
    24)17-25)42(39,40)35-20-2
    8(30(38)34-13-15-41-16-14
    -34)36(29(37)21-35)19-22-
    7-11-33(12-8-22)26-5-9-32
    -10-6-26/h1-6,9-10,17-18,
    22,28H,7-8,11-16,19-21H2/
    t28-/m1/s1;
    CJERKHNRUGRCIY-MUUNZHRXSA-N    		 Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[C@@H](N
    (CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOC
    C6; Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[CH]
    (N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CC
    OCC6; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3
    C[C@@H](N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(
    =O)N6CCOCC6; O=C(N1CCOCC1)C4N(C(=O)CN(S(
    =O)(=O)c3cc2ccc(Cl)cc2cc3)C4)CC6CCN(c5cc
    ncc5)CC6; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N
    3CC(N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N
    6CCOCC6    		 4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBONYL]MORPHOLINE
    42136
    XMD
    ZINC000003981151    		 1 C28 H31 Cl N4 O5 S InChI=1S/C28H31ClN4O5S/c1
    -2-38-28(35)26-18-32(39(3
    6,37)25-6-4-21-15-23(29)5
    -3-22(21)16-25)19-27(34)3
    3(26)17-20-9-13-31(14-10-
    20)24-7-11-30-12-8-24/h3-
    8,11-12,15-16,20,26H,2,9-
    10,13-14,17-19H2,1H3/t26-
    /m1/s1;
    BVVKZWAFUVRXPJ-AREMUKBSSA-N    		 CCOC(=O)C1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3
    )S(=O)(=O)c4ccc5cc(ccc5c4)Cl; CCOC(=O)[C
    H]1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)[S](=O
    )(=O)c4ccc5cc(Cl)ccc5c4; CCOC(=O)[C@H]1C
    [N@](CC(=O)N1CC2CCN(CC2)c3ccncc3)S(=O)(=
    O)c4ccc5cc(ccc5c4)Cl; Clc2ccc1cc(ccc1c2)
    S(=O)(=O)N3CC(C(=O)OCC)N(C(=O)C3)CC5CCN(
    c4ccncc4)CC5; CCOC(=O)[C@H]1CN(CC(=O)N1C
    C2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(C
    l)ccc5c4    		 (2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER
    42137
    XME
    ZINC000029037028    		 1 C26 H28 Cl N5 O4 S InChI=1S/C26H28ClN5O4S/c2
    7-22-3-1-21-16-24(4-2-20(
    21)15-22)37(35,36)32-14-1
    3-31(25(33)17-32)19-26(18
    -29-34)7-11-30(12-8-26)23
    -5-9-28-10-6-23/h1-6,9-10
    ,15-16,18,34H,7-8,11-14,1
    7,19H2/b29-18+;
    UELXXBOTHARRQL-RDRPBHBLSA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3CCN(C(
    =O)C3)CC4(CCN(CC4)c5ccncc5)C=NO; Clc2ccc
    1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(\C
    =N\O)CCN(c4ccncc4)CC5; O/N=C/C1(CCN(CC1)
    c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5c
    c(Cl)ccc5c4; ON=CC1(CCN(CC1)c2ccncc2)CN3
    CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4;
    c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(=O
    )C3)CC4(CCN(CC4)c5ccncc5)C=NO    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMINOMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
    42138
    XMF
    ZINC000029042560    		 1 C26 H29 Cl N4 O4 S InChI=1S/C26H29ClN4O4S/c2
    7-22-3-1-21-16-24(4-2-20(
    21)15-22)36(34,35)31-14-1
    3-30(25(33)17-31)18-26(19
    -32)7-11-29(12-8-26)23-5-
    9-28-10-6-23/h1-6,9-10,15
    -16,32H,7-8,11-14,17-19H2;
    ZRGAURKJCJQBQS-UHFFFAOYSA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@@]3CCN(C
    (=O)C3)CC4(CCN(CC4)c5ccncc5)CO; Clc2ccc1
    cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(CCN
    (c4ccncc4)CC5)CO; c1cc(cc2c1cc(cc2)Cl)S(
    =O)(=O)N3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc
    5)CO; OCC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O
    )[S](=O)(=O)c4ccc5cc(Cl)ccc5c4    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
    42139
    XMG
    ZINC000029049030    		 1 C26 H29 Cl N4 O4 S InChI=1S/C26H29ClN4O4S/c2
    7-22-3-1-21-16-24(4-2-20(
    21)15-22)36(34,35)31-14-1
    3-30(25(18-31)26(32)33)17
    -19-7-11-29(12-8-19)23-5-
    9-28-10-6-23/h1-6,9-10,15
    -16,19,25H,7-8,11-14,17-1
    8H2,(H,32,33)/t25-/m0/s1;
    QLUPDKQDBWRPGQ-VWLOTQADSA-N    		 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@@]3CC[N@
    ]([C@@H](C3)C(=O)O)CC4CCN(CC4)c5ccncc5;
    c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(C3)
    C(=O)O)CC4CCN(CC4)c5ccncc5; OC(=O)[CH]1C
    N(CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4c
    cc5cc(Cl)ccc5c4; OC(=O)[C@@H]1CN(CCN1CC2
    CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)
    ccc5c4; Clc2ccc1cc(ccc1c2)S(=O)(=O)N5CC(
    C(=O)O)N(CC4CCN(c3ccncc3)CC4)CC5    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID
    42140
    XMH
    ZINC000029042863    		 1 C28 H33 Cl N4 O4 S InChI=1S/C28H33ClN4O4S/c1
    -2-37-28(34)27-20-33(38(3
    5,36)26-6-4-22-17-24(29)5
    -3-23(22)18-26)16-15-32(2
    7)19-21-9-13-31(14-10-21)
    25-7-11-30-12-8-25/h3-8,1
    1-12,17-18,21,27H,2,9-10,
    13-16,19-20H2,1H3/t27-/m1
    /s1;
    KTOZABIXRDAUJO-HHHXNRCGSA-N    		 CCOC(=O)[C@H]1C[N@](CC[N@@]1CC2CCN(CC2)c
    3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl; Clc
    2ccc1cc(ccc1c2)S(=O)(=O)N5CC(C(=O)OCC)N(
    CC4CCN(c3ccncc3)CC4)CC5; CCOC(=O)[CH]1CN
    (CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4cc
    c5cc(Cl)ccc5c4; CCOC(=O)C1CN(CCN1CC2CCN(
    CC2)c3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl
    ; CCOC(=O)[C@H]1CN(CCN1CC2CCN(CC2)c3ccnc
    c3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER
    42141
    XMI
    ZINC000000592853    		 1 C25 H27 Cl N4 O3 S InChI=1S/C25H27ClN4O3S/c2
    6-22-3-1-21-16-24(4-2-20(
    21)15-22)34(32,33)30-14-1
    3-29(25(31)18-30)17-19-7-
    11-28(12-8-19)23-5-9-27-1
    0-6-23/h1-6,9-10,15-16,19
    H,7-8,11-14,17-18H2;
    BKWIJYNQPXKNMH-UHFFFAOYSA-N    		 Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3
    )CC5CCN(c4ccncc4)CC5; c1cc(cc2c1cc(cc2)C
    l)S(=O)(=O)N3CCN(C(=O)C3)CC4CCN(CC4)c5cc
    ncc5; c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3
    CCN(C(=O)C3)CC4CCN(CC4)c5ccncc5; Clc1ccc
    2cc(ccc2c1)[S](=O)(=O)N3CCN(CC4CCN(CC4)c
    5ccncc5)C(=O)C3    		 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
    42142
    XMJ
    DB08745
    ZINC000003581119    		 1 C23 H27 Cl N4 O3 S InChI=1S/C23H27ClN4O3S/c2
    4-21-3-1-19(2-4-21)9-16-3
    2(30,31)28-15-14-27(23(29
    )18-28)17-20-7-12-26(13-8
    -20)22-5-10-25-11-6-22/h1
    -6,9-11,16,20H,7-8,12-15,
    17-18H2/b16-9+;
    QLHUDNKWOSQSMK-CXUHLZMHSA-N    		 c1cc(ccc1C=CS(=O)(=O)N2CCN(C(=O)C2)CC3CC
    N(CC3)c4ccncc4)Cl; c1cc(ccc1\C=C\S(=O)(=
    O)[N@]2CCN(C(=O)C2)CC3CCN(CC3)c4ccncc4)C
    l; Clc1ccc(cc1)C=C[S](=O)(=O)N2CCN(CC3CC
    N(CC3)c4ccncc4)C(=O)C2; Clc1ccc(cc1)\C=C
    \S(=O)(=O)N2CC(=O)N(CC2)CC4CCN(c3ccncc3)
    CC4; Clc1ccc(cc1)\C=C\[S](=O)(=O)N2CCN(C
    C3CCN(CC3)c4ccncc4)C(=O)C2    		 4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
    42143
    XMK
    DB08746
    ZINC000058660877    		 1 C23 H29 Cl N4 O2 S InChI=1S/C23H29ClN4O2S/c2
    4-22-3-1-20(2-4-22)9-18-3
    1(29,30)28-16-14-26(15-17
    -28)19-21-7-12-27(13-8-21
    )23-5-10-25-11-6-23/h1-6,
    9-11,18,21H,7-8,12-17,19H
    2/b18-9+;
    ZOSSOFIFNGGDKG-GIJQJNRQSA-N    		 c1cc(ccc1C=CS(=O)(=O)N2CCN(CC2)CC3CCN(CC
    3)c4ccncc4)Cl; Clc1ccc(cc1)\C=C\[S](=O)(
    =O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4; Clc1cc
    c(cc1)\C=C\S(=O)(=O)N4CCN(CC3CCN(c2ccncc
    2)CC3)CC4; Clc1ccc(cc1)C=C[S](=O)(=O)N2C
    CN(CC2)CC3CCN(CC3)c4ccncc4; c1cc(ccc1\C=
    C\S(=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4
    )Cl    		 1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
    42144
    XML    		 3 C15 H13 F N4 O InChI=1S/C15H13FN4O/c16-1
    1-4-3-10(14(21)6-11)7-19-
    15-12(2-1-5-18-15)13-8-17
    -9-20-13/h1-6,8-9,21H,7H2
    ,(H,17,20)(H,18,19);
    GOBKDOPCDPTXFF-UHFFFAOYSA-N    		 c1cc(c(nc1)NCc2ccc(cc2O)F)c3c[nH]cn3; Oc
    1cc(F)ccc1CNc2ncccc2c3c[nH]cn3; Fc1ccc(C
    Nc2ncccc2c2c[NH]cn2)c(O)c1    		 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol
    42145
    XMM
    DB04806
    ZINC000012153280    		 34 C14 H15 Br Cl N O6 InChI=1S/C14H15BrClNO6/c1
    5-5-1-2-6-9(10(5)16)7(3-1
    7-6)22-14-13(21)12(20)11(
    19)8(4-18)23-14/h1-3,8,11
    -14,17-21H,4H2/t8-,11-,12
    +,13+,14+/m1/s1;
    OPIFSICVWOWJMJ-HAAGFXOZSA-N    		 OC[CH]1O[CH](Oc2c[nH]c3ccc(Br)c(Cl)c23)[
    CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](Oc2c
    [nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)
    [C@@H]1O; c1cc(c(c2c1[nH]cc2O[C@@H]3[C@H
    ]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br;
    Brc3ccc2c(c(OC1OC(C(O)C(O)C1O)CO)cn2)c3C
    l; c1cc(c(c2c1[nH]cc2OC3C(C(C(C(O3)CO)O)
    O)O)Cl)Br    		 5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannopyranoside;
    (2R,3S,4S,5S,6R)-2-(5-BROMO-4-CHLORO-1H-INDOL-3-YLOXY)-TETRAHYDRO-6-(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL;
    (5-BROMO-4-CHLORO-3-INDOLYL)-Alpha-D-MANNOSE;
    5-bromo-4-chloro-1H-indol-3-yl alpha-D-mannoside;
    5-bromo-4-chloro-1H-indol-3-yl D-mannoside;
    5-bromo-4-chloro-1H-indol-3-yl mannoside
    42146
    XMN    		 1 C22 H24 F N3 O4 InChI=1S/C22H24FN3O4/c1-1
    1(2)14-4-3-5-15-18(20(22(
    29)30)26-19(14)15)12-6-7-
    13(16(23)8-12)9-25-21(28)
    17(24)10-27/h3-8,11,17,26
    -27H,9-10,24H2,1-2H3,(H,2
    5,28)(H,29,30)/t17-/m0/s1;
    BNXITUVWUNJYBN-KRWDZBQOSA-N    		 CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(=
    O)[C@H](CO)N)C(=O)O; CC(C)c1cccc2c1[nH]c
    (C(O)=O)c2c3ccc(CNC(=O)[C@@H](N)CO)c(F)c
    3; CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CN
    C(=O)C(CO)N)C(=O)O; CC(C)c1cccc2c1[nH]c(
    C(O)=O)c2c3ccc(CNC(=O)[CH](N)CO)c(F)c3    		 3-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    42147
    XMO    		 15 C13 H19 N3 O7 InChI=1S/C13H19N3O7/c1-6(
    2)12(19)22-5-7-9(17)10(18
    )11(23-7)16-4-3-8(15-21)1
    4-13(16)20/h3-4,6-7,9-11,
    17-18,21H,5H2,1-2H3,(H,14
    ,15,20)/t7-,9-,10-,11-/m1
    /s1;
    HTNPEHXGEKVIHG-QCNRFFRDSA-N    		 CC(C)C(=O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1
    O; CC(C)C(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)
    NO)O)O; CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([
    C@@H](O1)N2C=CC(=NC2=O)NO)O)O; CC(C)C(=O
    )OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=
    O)NO; CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[
    C@@H]1O)N2C=CC(=NC2=O)NO    		 N-hydroxy-5'-O-(2-methylpropanoyl)cytidine;
    Molnupiravir
    42148
    XMP    		 62 C10 H14 N4 O9 P InChI=1S/C10H13N4O9P/c15-
    5-3(1-22-24(19,20)21)23-9
    (6(5)16)14-2-11-4-7(14)12
    -10(18)13-8(4)17/h2-3,5-6
    ,9,15-16H,1H2,(H2,19,20,2
    1)(H2,12,13,17,18)/p+1/t3
    -,5-,6-,9-/m1/s1;
    DCTLYFZHFGENCW-UUOKFMHZSA-O    		 c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O
    3)COP(=O)(O)O)O)O)NC(=O)NC2=O; O[C@H]1[C
    @@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2c[
    nH+]c3C(=O)NC(=O)Nc23; c1[nH+]c2c(n1C3C(
    C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O; O=C3
    Nc1c([nH+]cn1C2OC(C(O)C2O)COP(=O)(O)O)C(
    =O)N3; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(
    O)=O)n2c[nH+]c3C(=O)NC(=O)Nc23    		 XANTHOSINE-5'-MONOPHOSPHATE;
    5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE
    42149
    XMQ
    CHEMBL3357691
    ZINC000199944870    		 1 C20 H29 Cl2 N5 O2 S InChI=1S/C20H29Cl2N5O2S/c
    1-14-19(15(2)26(4)23-14)2
    4-30(28,29)20-17(21)12-16
    (13-18(20)22)6-5-7-27-10-
    8-25(3)9-11-27/h12-13,24H
    ,5-11H2,1-4H3;
    REQUPDWBGITKAD-UHFFFAOYSA-N    		 Clc1cc(cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C)
    CCCN3CCN(C)CC3; Cc1c(c(n(n1)C)C)NS(=O)(=
    O)c2c(cc(cc2Cl)CCCN3CCN(CC3)C)Cl; CN1CCN
    (CCCc2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)
    nn(C)c3C)CC1    		 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
    42150
    XMR    		 4 C15 H12 F N3 O2 InChI=1S/C15H12FN3O2/c16-
    11-4-3-10(14(20)6-11)7-18
    -15-12(2-1-5-17-15)13-8-2
    1-9-19-13/h1-6,8-9,20H,7H
    2,(H,17,18);
    AIPASLMZJHFYBT-UHFFFAOYSA-N    		 c1cc(c(nc1)NCc2ccc(cc2O)F)c3cocn3; Fc1cc
    c(CNc2ncccc2c2cocn2)c(O)c1; Oc1cc(F)ccc1
    CNc2ncccc2c3cocn3    		 5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol
    42151
    XMS
    CHEMBL4436743
    ZINC000584905741    		 1 C16 H14 Cl N3 O2 InChI=1S/C16H14ClN3O2/c1-
    20-15-7-4-11(8-14(15)18-1
    9-20)13(9-16(21)22)10-2-5
    -12(17)6-3-10/h2-8,13H,9H
    2,1H3,(H,21,22)/t13-/m0/s
    1;
    LCHKWRPFWJXZAW-ZDUSSCGKSA-N    		 Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl;
    Cn1nnc2cc(ccc12)[C@@H](CC(O)=O)c3ccc(Cl)
    cc3; Cn1c2ccc(cc2nn1)[C@@H](CC(=O)O)c3cc
    c(cc3)Cl; Cn1nnc2cc(ccc12)[CH](CC(O)=O)c
    3ccc(Cl)cc3    		 (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
    42152
    XMU    		 2 C29 H31 N5 O4 InChI=1S/C29H31N5O4/c1-18
    (32-28(35)20-7-5-19(15-30
    )6-8-20)23-3-2-4-24-25(27
    (29(36)37)33-26(23)24)21-
    9-10-22(31-16-21)17-34-11
    -13-38-14-12-34/h2-10,16,
    18,33H,11-15,17,30H2,1H3,
    (H,32,35)(H,36,37)/t18-/m
    0/s1;
    FAKCBGHGOXLISH-SFHVURJKSA-N    		 CC(c1cccc2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)
    C(=O)O)NC(=O)c5ccc(cc5)CN; C[CH](NC(=O)c
    1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4cc
    c(CN5CCOCC5)nc4; C[C@H](NC(=O)c1ccc(CN)c
    c1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOC
    C5)nc4; C[C@@H](c1cccc2c1[nH]c(c2c3ccc(n
    c3)CN4CCOCC4)C(=O)O)NC(=O)c5ccc(cc5)CN    		 7-[(1~{S})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
    42153
    XMV
    CHEMBL5209874    		 1 C27 H28 F3 N5 O2 InChI=1S/C27H28F3N5O2/c1-
    2-3-5-23-17-35(22-6-4-7-2
    5(12-22)37-27(28,29)30)26
    (36)18-33(23)16-24-14-32-
    19-34(24)15-21-10-8-20(13
    -31)9-11-21/h4,6-12,14,19
    ,23H,2-3,5,15-18H2,1H3/t2
    3-/m0/s1;
    VSMQDFPGHHELTG-QHCPKHFHSA-N    		 CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C
    #N)c4cccc(OC(F)(F)F)c4; C1N(C(CCCC)CN(C1
    =O)c2cc(OC(F)(F)F)ccc2)Cc3cncn3Cc4ccc(cc
    4)C#N; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3c
    cc(cc3)C#N)c4cccc(OC(F)(F)F)c4; CCCCC1CN
    (C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(c
    4)OC(F)(F)F; CCCC[C@H]1CN(C(=O)CN1Cc2cnc
    n2Cc3ccc(cc3)C#N)c4cccc(c4)OC(F)(F)F    		 4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
    42154
    XMX    		 3 C15 H12 F N3 O2 InChI=1S/C15H12FN3O2/c16-
    11-4-3-10(14(20)8-11)9-18
    -15-12(2-1-6-17-15)13-5-7
    -21-19-13/h1-8,20H,9H2,(H
    ,17,18);
    MUOYRIADGONWOZ-UHFFFAOYSA-N    		 c1cc(c(nc1)NCc2ccc(cc2O)F)c3ccon3; Oc1cc
    (F)ccc1CNc2ncccc2c3ccon3; Fc1ccc(CNc2ncc
    cc2c2ccon2)c(O)c1    		 5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol
    42155
    XMY
    CHEMBL5182445    		 2 C26 H28 Br F3 N4 O2 InChI=1S/C26H28BrF3N4O2/c
    1-2-3-5-22-16-34(21-6-4-7
    -24(12-21)36-26(28,29)30)
    25(35)17-32(22)15-23-13-3
    1-18-33(23)14-19-8-10-20(
    27)11-9-19/h4,6-13,18,22H
    ,2-3,5,14-17H2,1H3/t22-/m
    0/s1;
    GQAHQWQDBPUSHR-QFIPXVFZSA-N    		 CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c
    4cccc(c4)OC(F)(F)F; CCCC[CH]1CN(C(=O)CN1
    Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(F)(F)F)c
    4; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(c
    c3)Br)c4cccc(c4)OC(F)(F)F; CCCC[C@H]1CN(
    C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(OC(
    F)(F)F)c4; C2C(=O)N(c1cccc(c1)OC(F)(F)F)
    CC(CCCC)N2Cc3n(cnc3)Cc4ccc(Br)cc4    		 (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
    42156
    XMZ    		 1 C20 H22 N2 O3 InChI=1S/C20H22N2O3/c1-5-
    25-15-10-21-9-12(4)16(15)
    17-14-8-6-7-13(11(2)3)18(
    14)22-19(17)20(23)24/h6-1
    1,22H,5H2,1-4H3,(H,23,24);
    DOUTYJZPRYELQE-UHFFFAOYSA-N    		 CCOc1cncc(c1c2c3cccc(c3[nH]c2C(=O)O)C(C)
    C)C; CCOc1cncc(C)c1c2c([nH]c3c(cccc23)C(
    C)C)C(O)=O    		 3-(3-ethoxy-5-methyl-pyridin-4-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    42157
    XN0    		 1 C29 H32 O12 InChI=1S/C29H32O12/c1-11-
    24(34)29(3,37)25(38-4)27(
    40-11)41-16-10-28(2,36)20
    (26(35)39-5)13-9-14-19(23
    (33)18(13)16)22(32)17-12(
    21(14)31)7-6-8-15(17)30/h
    6-9,11,16,20,24-25,27,30,
    33-34,36-37H,10H2,1-5H3/t
    11-,16-,20-,24-,25-,27-,2
    8-,29+/m0/s1;
    XDICDWFRDRDUMQ-GUXZDVRLSA-N    		 C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@
    H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c5cccc
    (c5C4=O)O)O)C(=O)OC)(C)O)OC)(C)O)O; CC1C
    (C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)c5cc
    cc(c5C4=O)O)O)C(=O)OC)(C)O)OC)(C)O)O; CO
    [C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@@]1(C)
    O)O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C
    (=O)c5cccc(O)c5C(=O)c4c(O)c23; CO[CH]1[C
    H](O[CH](C)[CH](O)[C]1(C)O)O[CH]2C[C](C)
    (O)[CH](C(=O)OC)c3cc4C(=O)c5cccc(O)c5C(=
    O)c4c(O)c23    		 3',4'-demethoxy-nogalose-nogalamycinone;
    methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate;
    methyl 4-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate;
    methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-2,5,7-trihydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
    42158
    XN1
    ZINC000024532059    		 2 C37 H49 N5 O4 InChI=1S/C37H49N5O4/c1-25
    (27-12-6-5-7-13-27)31(35(
    45)39-34-30-15-9-8-14-28(
    30)19-33(34)44)20-29(43)2
    3-42-18-17-41(22-26-11-10
    -16-38-21-26)24-32(42)36(
    46)40-37(2,3)4/h5-16,21,2
    5,29,31-34,43-44H,17-20,2
    2-24H2,1-4H3,(H,39,45)(H,
    40,46)/t25-,29+,31+,32+,3
    3-,34+/m1/s1;
    AITMPVIQUIXEST-FGUNTGOFSA-N    		 C[CH]([CH](C[CH](O)CN1CCN(C[CH]1C(=O)NC(
    C)(C)C)Cc2cccnc2)C(=O)N[CH]3[CH](O)Cc4cc
    ccc34)c5ccccc5; C[C@@H]([C@H](C[C@H](O)C
    N1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2cccnc2)C(
    =O)N[C@@H]3[C@H](O)Cc4ccccc34)c5ccccc5;
    C[C@H](c1ccccc1)[C@H](C[C@@H](C[N@@]2CC[
    N@](C[C@H]2C(=O)NC(C)(C)C)Cc3cccnc3)O)C(
    =O)N[C@H]4c5ccccc5C[C@H]4O; O=C(NC2c1ccc
    cc1CC2O)C(C(c3ccccc3)C)CC(O)CN5C(C(=O)NC
    (C)(C)C)CN(Cc4cnccc4)CC5; CC(c1ccccc1)C(
    CC(CN2CCN(CC2C(=O)NC(C)(C)C)Cc3cccnc3)O)
    C(=O)NC4c5ccccc5CC4O    		 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PEN TANAMIDE;
    ANALOGUE OF INDINAVIR
    42159
    XN2
    ZINC000024532071    		 2 C39 H50 N4 O6 InChI=1S/C39H50N4O6/c1-25
    (27-10-6-5-7-11-27)31(37(
    46)40-36-30-13-9-8-12-28(
    30)19-33(36)45)20-29(44)2
    2-43-17-16-42(23-32(43)38
    (47)41-39(2,3)4)21-26-14-
    15-34-35(18-26)49-24-48-3
    4/h5-15,18,25,29,31-33,36
    ,44-45H,16-17,19-24H2,1-4
    H3,(H,40,46)(H,41,47)/t25
    -,29+,31+,32+,33-,36+/m1/
    s1;
    MJIRDPUZGGHJMX-OIVSQUILSA-N    		 C[CH]([CH](C[CH](O)CN1CCN(C[CH]1C(=O)NC(
    C)(C)C)Cc2ccc3OCOc3c2)C(=O)N[CH]4[CH](O)
    Cc5ccccc45)c6ccccc6; O=C(NC2c1ccccc1CC2O
    )C(C(c3ccccc3)C)CC(O)CN4C(C(=O)NC(C)(C)C
    )CN(CC4)Cc5ccc6OCOc6c5; C[C@@H]([C@H](C[
    C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2c
    cc3OCOc3c2)C(=O)N[C@@H]4[C@H](O)Cc5ccccc
    45)c6ccccc6; C[C@H](c1ccccc1)[C@H](C[C@@
    H](C[N@@]2CC[N@](C[C@H]2C(=O)NC(C)(C)C)C
    c3ccc4c(c3)OCO4)O)C(=O)N[C@H]5c6ccccc6C[
    C@H]5O; CC(c1ccccc1)C(CC(CN2CCN(CC2C(=O)
    NC(C)(C)C)Cc3ccc4c(c3)OCO4)O)C(=O)NC5c6c
    cccc6CC5O    		 N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHE NYLETHYL)-PENTANAMIDE;
    ANALOGUE OF INDINAVIR DRUG
    42160
    XN3
    ZINC000024531979    		 2 C38 H48 N4 O6 InChI=1S/C38H48N4O6/c1-38
    (2,3)40-37(46)31-23-41(21
    -26-13-14-33-34(18-26)48-
    24-47-33)15-16-42(31)22-2
    9(43)19-28(17-25-9-5-4-6-
    10-25)36(45)39-35-30-12-8
    -7-11-27(30)20-32(35)44/h
    4-14,18,28-29,31-32,35,43
    -44H,15-17,19-24H2,1-3H3,
    (H,39,45)(H,40,46)/t28-,2
    9+,31+,32-,35+/m1/s1;
    BJZTWVIYUGVEFV-OQOOGSQVSA-N    		 O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CN4
    C(C(=O)NC(C)(C)C)CN(CC4)Cc5ccc6OCOc6c5;
    CC(C)(C)NC(=O)C1CN(CCN1CC(CC(Cc2ccccc2)C
    (=O)NC3c4ccccc4CC3O)O)Cc5ccc6c(c5)OCO6;
    CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H
    ](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4
    C[C@H]3O)O)Cc5ccc6c(c5)OCO6; CC(C)(C)NC(
    =O)[CH]1CN(CCN1C[CH](O)C[CH](Cc2ccccc2)C
    (=O)N[CH]3[CH](O)Cc4ccccc34)Cc5ccc6OCOc6
    c5; CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](
    O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O
    )Cc4ccccc34)Cc5ccc6OCOc6c5    		 N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE;
    ANALOGUE OF INDINAVIR DRUG
    42161
    XN4
    CHEMBL5171383    		 1 C26 H28 Cl F3 N4 O2 InChI=1S/C26H28ClF3N4O2/c
    1-2-3-5-22-16-34(21-6-4-7
    -24(12-21)36-26(28,29)30)
    25(35)17-32(22)15-23-13-3
    1-18-33(23)14-19-8-10-20(
    27)11-9-19/h4,6-13,18,22H
    ,2-3,5,14-17H2,1H3/t22-/m
    0/s1;
    POBHWQSJZMJUAH-QFIPXVFZSA-N    		 CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Cl)c
    c3)c4cccc(OC(F)(F)F)c4; CCCCC1CN(C(=O)CN
    1Cc2cncn2Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F
    )F; CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C
    l)cc3)c4cccc(OC(F)(F)F)c4; c4cc(N1CC(CCC
    C)N(CC1=O)Cc2n(cnc2)Cc3ccc(cc3)Cl)cc(c4)
    OC(F)(F)F; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2
    Cc3ccc(cc3)Cl)c4cccc(c4)OC(F)(F)F    		 (5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
    42162
    XN5    		 4 C15 H12 F N3 O S InChI=1S/C15H12FN3OS/c16-
    11-4-3-10(14(20)8-11)9-18
    -15-12(2-1-6-17-15)13-5-7
    -21-19-13/h1-8,20H,9H2,(H
    ,17,18);
    VHMHZWAZTGHNTQ-UHFFFAOYSA-N    		 Oc1cc(F)ccc1CNc2ncccc2c3ccsn3; c1cc(c(nc
    1)NCc2ccc(cc2O)F)c3ccsn3; Fc1ccc(CNc2ncc
    cc2c2ccsn2)c(O)c1    		 5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
    42163
    XN6    		 1 C20 H21 F N4 O2 InChI=1S/C20H21FN4O2/c1-1
    0(2)13-4-3-5-14-16(18(19(
    26)27)25-17(13)14)11-6-7-
    12(15(21)8-11)9-24-20(22)
    23/h3-8,10,25H,9H2,1-2H3,
    (H,26,27)(H4,22,23,24);
    SRELBQAISIRQJL-UHFFFAOYSA-N    		 CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(N
    )=N)c(F)c3; [H]/N=C(\N)/NCc1ccc(cc1F)c2c
    3cccc(c3[nH]c2C(=O)O)C(C)C; CC(C)c1cccc2
    c1[nH]c(c2c3ccc(c(c3)F)CNC(=N)N)C(=O)O    		 3-[4-(carbamimidamidomethyl)-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
    42164
    XN7    		 2 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c9-3-1
    -7-5-6(11)8-2-4-10/h7,9-1
    0H,1-5H2,(H,8,11);
    IXMVWXRQTPARRA-UHFFFAOYSA-N    		 OCCNCC(=O)NCCO; C(CO)NCC(=O)NCCO; C(CNCC
    (NCCO)=O)O    		 N,N~2~-bis(2-hydroxyethyl)glycinamide
    42165
    XN8    		 1 C29 H32 O13 InChI=1S/C29H32O13/c1-10-
    24(35)29(3,38)25(39-4)27(
    41-10)42-15-9-28(2,37)20(
    26(36)40-5)11-8-12-17(22(
    33)16(11)15)23(34)19-14(3
    1)7-6-13(30)18(19)21(12)3
    2/h6-8,10,15,20,24-25,27,
    30-31,33,35,37-38H,9H2,1-
    5H3/t10-,15-,20-,24-,25-,
    27-,28-,29+/m0/s1;
    JMZPXXMAMHNKHM-WOAFMFBISA-N    		 CC1C(C(C(C(O1)OC2CC(C(c3c2c(c4c(c3)C(=O)
    c5c(ccc(c5C4=O)O)O)O)C(=O)OC)(C)O)OC)(C)
    O)O; C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1
    )O[C@H]2C[C@]([C@@H](c3c2c(c4c(c3)C(=O)c
    5c(ccc(c5C4=O)O)O)O)C(=O)OC)(C)O)OC)(C)O
    )O; CO[CH]1[CH](O[CH](C)[CH](O)[C]1(C)O)
    O[CH]2C[C](C)(O)[CH](C(=O)OC)c3cc4C(=O)c
    5c(O)ccc(O)c5C(=O)c4c(O)c23; CO[C@H]1[C@
    @H](O[C@@H](C)[C@H](O)[C@@]1(C)O)O[C@H]2
    C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c(O
    )ccc(O)c5C(=O)c4c(O)c23    		 3',4'-demethoxy-nogalose-1-hydroxy-nogalamycinone;
    methyl (1R,2S,4S)-4-[(2R,3R,4R,5S,6S)-3-methoxy-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-methyl-2,5,7,10-tetrakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate
    42166
    XN9    		 4 C14 H12 F N5 O InChI=1S/C14H12FN5O/c15-1
    0-4-3-9(12(21)6-10)7-17-1
    3-11(2-1-5-16-13)14-18-8-
    19-20-14/h1-6,8,21H,7H2,(
    H,16,17)(H,18,19,20);
    QRRUXNVQGIXBIR-UHFFFAOYSA-N    		 c1cc(c(nc1)NCc2ccc(cc2O)F)c3[nH]cnn3; Fc
    1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1; Oc1cc(
    F)ccc1CNc2ncccc2c3[nH]cnn3    		 5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
    42167
    XNA
    CHEMBL2017209
    ZINC000084633292    		 2 C21 H26 N8 InChI=1S/C21H26N8/c1-14-4
    -2-3-5-16(14)26-20-17-18(
    19(25-13-24-17)23-12-15-6
    -7-15)27-21(28-20)29-10-8
    -22-9-11-29/h2-5,13,15,22
    H,6-12H2,1H3,(H,23,24,25)
    (H,26,27,28);
    YOLJYZUKAHEMMW-UHFFFAOYSA-N    		 n3c(Nc1ccccc1C)c5ncnc(NCC2CC2)c5nc3N4CCN
    CC4; Cc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)
    N5CCNCC5; Cc1ccccc1Nc2c3c(c(ncn3)NCC4CC4
    )nc(n2)N5CCNCC5    		 N~8~-(cyclopropylmethyl)-N~4~-(2-methylphenyl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine
    42168
    XNB
    CHEMBL2017214
    ZINC000072316202    		 2 C21 H26 N8 S InChI=1S/C21H26N8S/c1-30-
    16-5-3-2-4-15(16)26-20-17
    -18(19(25-13-24-17)23-12-
    14-6-7-14)27-21(28-20)29-
    10-8-22-9-11-29/h2-5,13-1
    4,22H,6-12H2,1H3,(H,23,24
    ,25)(H,26,27,28);
    HFLMLZKGLUEWBU-UHFFFAOYSA-N    		 CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CC
    NCC5; n3c(Nc1ccccc1SC)c5ncnc(NCC2CC2)c5n
    c3N4CCNCC4; CSc1ccccc1Nc2c3c(c(ncn3)NCC4
    CC4)nc(n2)N5CCNCC5    		 N~8~-(cyclopropylmethyl)-N~4~-[2-(methylsulfanyl)phenyl]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine
    42169
    XNC
    CHEMBL499826
    ZINC000044307926    		 2 C34 H32 F N3 O5 S InChI=1S/C34H32FN3O5S/c1-
    21-9-7-12-26(36-21)33(40)
    38-28-13-8-14-29(39)30(28
    )37-27-18-34(2,3)20-44(41
    ,42)32(27)31(38)24-16-15-
    23(17-25(24)35)43-19-22-1
    0-5-4-6-11-22/h4-17,31,37
    ,39H,18-20H2,1-3H3/t31-/m
    0/s1;
    CLEOWFBQYYBWRR-HKBQPEDESA-N    		 Cc1cccc(n1)C(=O)N2[CH](c3ccc(OCc4ccccc4)
    cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c(O)ccc
    c26; Cc1cccc(n1)C(=O)N2c3cccc(c3NC4=C(C2
    c5ccc(cc5F)OCc6ccccc6)S(=O)(=O)CC(C4)(C)
    C)O; Fc2cc(OCc1ccccc1)ccc2C5C6=C(Nc3c(O)
    cccc3N5C(=O)c4nc(ccc4)C)CC(CS6(=O)=O)(C)
    C; Cc1cccc(n1)C(=O)N2[C@@H](c3ccc(OCc4cc
    ccc4)cc3F)C5=C(CC(C)(C)C[S]5(=O)=O)Nc6c(
    O)cccc26; Cc1cccc(n1)C(=O)N2c3cccc(c3NC4
    =C([C@@H]2c5ccc(cc5F)OCc6ccccc6)S(=O)(=O
    )CC(C4)(C)C)O    		 (11S)-11-[4-(benzyloxy)-2-fluorophenyl]-3,3-dimethyl-10-[(6-methylpyridin-2-yl)carbonyl]-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
    42170
    XND
    CHEMBL466269
    DB08747
    ZINC000040395712    		 2 C23 H22 Cl2 N2 O3 InChI=1S/C23H22Cl2N2O3/c1
    -12(28)27-17-5-4-6-18(29)
    21(17)26-16-10-23(2,3)11-
    19(30)20(16)22(27)14-8-7-
    13(24)9-15(14)25/h4-9,22,
    26,29H,10-11H2,1-3H3/t22-
    /m0/s1;
    JJTPPGUNMJMPLY-QFIPXVFZSA-N    		 CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)Cl)
    C(=O)CC(C3)(C)C)O; CC(=O)N1[CH](c2ccc(Cl
    )cc2Cl)C3=C(CC(C)(C)CC3=O)Nc4c(O)cccc14;
    CC(=O)N1[C@@H](c2ccc(Cl)cc2Cl)C3=C(CC(C
    )(C)CC3=O)Nc4c(O)cccc14; CC(=O)N1c2cccc(
    c2NC3=C([C@@H]1c4ccc(cc4Cl)Cl)C(=O)CC(C3
    )(C)C)O; Clc1ccc(c(Cl)c1)C3C4=C(Nc2c(ccc
    c2O)N3C(=O)C)CC(CC4=O)(C)C    		 (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
    42171
    XNE    		 1 C29 H30 N4 O5 InChI=1S/C29H30N4O5/c1-18
    (38-29(36)20-7-5-19(15-30
    )6-8-20)23-3-2-4-24-25(27
    (28(34)35)32-26(23)24)21-
    9-10-22(31-16-21)17-33-11
    -13-37-14-12-33/h2-10,16,
    18,32H,11-15,17,30H2,1H3,
    (H,34,35)/t18-/m0/s1;
    GGOSPUPUTKUIJH-SFHVURJKSA-N    		 C[C@H](OC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c
    (C(O)=O)c3c4ccc(CN5CCOCC5)nc4; CC(c1cccc
    2c1[nH]c(c2c3ccc(nc3)CN4CCOCC4)C(=O)O)OC
    (=O)c5ccc(cc5)CN; C[C@@H](c1cccc2c1[nH]c
    (c2c3ccc(nc3)CN4CCOCC4)C(=O)O)OC(=O)c5cc
    c(cc5)CN; C[CH](OC(=O)c1ccc(CN)cc1)c2ccc
    c3c2[nH]c(C(O)=O)c3c4ccc(CN5CCOCC5)nc4    		 7-[(1~{S})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
    42172
    XNG    		 1 C14 H27 N O3 InChI=1S/C14H27NO3/c1-2-3
    -4-5-6-7-8-10-13(16)15-12
    -9-11-14(17)18/h2-12H2,1H
    3,(H,15,16)(H,17,18);
    BARYBGIAWGGBOE-UHFFFAOYSA-N    		 CCCCCCCCCC(=O)NCCCC(O)=O; CCCCCCCCCC(=O)
    NCCCC(=O)O; C(CCC(=O)O)NC(CCCCCCCCC)=O    		 4-(decanoylamino)butanoic acid
    42173
    XNH
    CHEMBL4078100
    DB17018
    ZINC000575441177    		 2 C25 H33 N7 O3 InChI=1S/C25H33N7O3/c1-18
    -24(33)29(2)14-15-30(18)1
    6-17-35-21-6-4-19(5-7-21)
    20-10-12-31(13-11-20)23-9
    -8-22-26-27-25(34-3)32(22
    )28-23/h4-9,18,20H,10-17H
    2,1-3H3/t18-/m1/s1;
    RSMYFSPOTCDHHJ-GOSISDBHSA-N    		 C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC
    3)c4ccc5nnc(n5n4)OC)C; COc1nnc2ccc(nn12)
    N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)
    cc4; CC1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC
    3)c4ccc5nnc(n5n4)OC)C; COc1nnc2ccc(nn12)
    N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[CH]5C)c
    c4    		 (3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one
    42174
    XNI
    CHEMBL512956
    ZINC000040395129    		 2 C30 H29 Cl N2 O3 InChI=1S/C30H29ClN2O3/c1-
    19(34)33-25-12-8-7-11-23(
    25)32-24-16-30(2,3)17-26(
    35)28(24)29(33)21-13-14-2
    7(22(31)15-21)36-18-20-9-
    5-4-6-10-20/h4-15,29,32H,
    16-18H2,1-3H3/t29-/m0/s1;
    KYABFOTZZRQAMR-LJAQVGFWSA-N    		 Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3
    N4C(=O)C)CC(CC5=O)(C)C; CC(=O)N1c2ccccc2
    NC3=C(C1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC
    (C3)(C)C; CC(=O)N1[CH](c2ccc(OCc3ccccc3)
    c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15; C
    C(=O)N1c2ccccc2NC3=C([C@@H]1c4ccc(c(c4)C
    l)OCc5ccccc5)C(=O)CC(C3)(C)C; CC(=O)N1[C
    @@H](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)
    (C)CC4=O)Nc5ccccc15    		 (11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
    42175
    XNJ    		 2 C27 H28 N6 O S InChI=1S/C27H28N6OS/c1-19
    -4-9-23(15-24(19)31-27-32
    -25(18-35-27)22-3-2-10-29
    -16-22)30-26(34)21-7-5-20
    (6-8-21)17-33-13-11-28-12
    -14-33/h2-10,15-16,18,28H
    ,11-14,17H2,1H3,(H,30,34)
    (H,31,32);
    LBWSNUMFQJZFGI-UHFFFAOYSA-N    		 Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc4s
    cc(n4)c5cccnc5; C1N(CCNC1)Cc2ccc(cc2)C(=
    O)Nc3ccc(C)c(c3)Nc4scc(n4)c5cccnc5; Cc1c
    cc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4
    )CN5CCNCC5    		 N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(piperazin-1-yl)methyl]benzamide;
    demethylated masitinib
    42176
    XNK    		 4 C14 H11 F N4 O2 InChI=1S/C14H11FN4O2/c15-
    10-4-3-9(12(20)6-10)7-17-
    13-11(2-1-5-16-13)14-18-8
    -21-19-14/h1-6,8,20H,7H2,
    (H,16,17);
    PKBBIWJHJGYQOB-UHFFFAOYSA-N    		 Fc1ccc(CNc2ncccc2c2ncon2)c(O)c1; Oc1cc(F
    )ccc1CNc2ncccc2c3nocn3; c1cc(c(nc1)NCc2c
    cc(cc2O)F)c3ncon3    		 5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
    42177
    XNL
    ZINC000096319855    		 2 C19 H22 N2 O InChI=1S/C19H22N2O/c22-19
    (14-6-2-1-3-7-14)13-21-17
    -9-5-4-8-15(17)16-10-11-2
    0-12-18(16)21/h4-5,8-12,1
    4,19,22H,1-3,6-7,13H2/t19
    -/m0/s1;
    MMCCSFCZNUXGJD-IBGZPJMESA-N    		 O[C@@H](Cn1c2ccccc2c3ccncc13)C4CCCCC4; O
    [CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4; c1cc
    c2c(c1)c3ccncc3n2CC(C4CCCCC4)O; c1ccc2c(
    c1)c3ccncc3n2C[C@@H](C4CCCCC4)O    		 (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol
    42178
    XNM
    ZINC000066165976    		 1 C23 H24 Cl N5 O2 InChI=1S/C23H24ClN5O2/c24
    -19-5-1-17(2-6-19)21-9-10
    -25-23(27-21)26-20-7-3-18
    (4-8-20)22(31)29-13-11-28
    (12-14-29)15-16-30/h1-10,
    30H,11-16H2,(H,25,26,27);
    HMSMXFYWPQNMCE-UHFFFAOYSA-N    		 c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN
    (CC4)CCO)Cl; OCCN1CCN(CC1)C(=O)c2ccc(Nc3
    nccc(n3)c4ccc(Cl)cc4)cc2; Clc1ccc(cc1)c2
    nc(ncc2)Nc3ccc(cc3)C(=O)N4CCN(CCO)CC4    		 (4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone
    42179
    XNN
    CHEMBL2017253
    ZINC000084596502    		 2 C22 H26 N8 S InChI=1S/C22H26N8S/c1-31-
    16-5-3-2-4-15(16)27-20-17
    -18(19(26-13-25-17)24-8-1
    4-6-7-14)28-21(29-20)30-1
    1-22(12-30)9-23-10-22/h2-
    5,13-14,23H,6-12H2,1H3,(H
    ,24,25,26)(H,27,28,29);
    HWRXWXISYHCNJM-UHFFFAOYSA-N    		 CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5
    CC6(C5)CNC6; n2c(nc1c(ncnc1c2Nc3ccccc3SC
    )NCC4CC4)N6CC5(CNC5)C6; CSc1ccccc1Nc2nc(
    nc3c(NCC4CC4)ncnc23)N5CC6(CNC6)C5    		 N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-yl)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
    42180
    XNO
    CHEMBL21536
    DB15357
    ZINC000001532358    		 2 C14 H23 N3 O S InChI=1S/C14H23N3OS/c1-3-
    4-5-6-10-18-14-13(15-19-1
    6-14)12-8-7-9-17(2)11-12/
    h8H,3-7,9-11H2,1-2H3;
    JOLJIIDDOBNFHW-UHFFFAOYSA-N    		 CCCCCCOc1c(nsn1)C2=CCCN(C2)C; CN1CCC=C(C
    1)c1nsnc1OCCCCCC; CCCCCCOc1nsnc1C2=CCCN(
    C)C2    		 xanomeline;
    (5M)-5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
    42181
    XNP
    ZINC000584905726    		 6 C21 H30 N7 O17 P3 InChI=1S/C21H30N7O17P3/c2
    2-17-12-19(25-6-24-17)28(
    7-26-12)21-16(44-46(32,33
    )34)14(30)10(42-21)5-40-4
    8(37,38)45-47(35,36)39-4-
    9-13(29)15-20(41-9)27-3-8
    (18(23)31)1-2-11(27)43-15
    /h3,6-7,9-11,13-16,20-21,
    29-30H,1-2,4-5H2,(H2,23,3
    1)(H,35,36)(H,37,38)(H2,2
    2,24,25)(H2,32,33,34)/t9-
    ,10-,11-,13-,14-,15-,16-,
    20-,21-/m1/s1;
    AJKICLDTLPZSPE-MTKBYBFRSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C5C(O4)N6C=C(CCC6O5)C(=O)N
    )O)O)OP(=O)(O)O)N; c1nc(c2c(n1)n(cn2)[C@
    H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=
    O)(O)OC[C@@H]4[C@H]([C@@H]5[C@@H](O4)N6C
    =C(CC[C@H]6O5)C(=O)N)O)O)OP(=O)(O)O)N; N
    C(=O)C1=CN2[CH](CC1)O[CH]3[CH](O)[CH](CO
    [P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O
    [P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)O[CH
    ]23; NC(=O)C1=CN2[C@@H](CC1)O[C@@H]3[C@H
    ](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H
    ]4O[C@H]([C@H](O[P](O)(O)=O)[C@@H]4O)n5c
    nc6c(N)ncnc56)O[C@@H]23    		 Tricyclic NADPH
    42182
    XNR
    CHEMBL5284779    		 2 C25 H31 F2 N3 O3 S InChI=1S/C25H31F2N3O3S/c1
    -17-15-29(11-12-30(17)25(
    31)19-5-3-4-6-19)16-20-13
    -22(27)14-24(18(20)2)28-3
    4(32,33)23-9-7-21(26)8-10
    -23/h7-10,13-14,17,19,28H
    ,3-6,11-12,15-16H2,1-2H3/
    t17-/m0/s1;
    BARSGQAUTAPATR-KRWDZBQOSA-N    		 Cc1c(cc(cc1NS(=O)(=O)c2ccc(cc2)F)F)CN3CC
    N([C@H](C3)C)C(=O)C4CCCC4; C[CH]1CN(CCN1
    C(=O)C2CCCC2)Cc3cc(F)cc(N[S](=O)(=O)c4cc
    c(F)cc4)c3C; C[C@H]1CN(CCN1C(=O)C2CCCC2)
    Cc3cc(F)cc(N[S](=O)(=O)c4ccc(F)cc4)c3C;
    Fc1ccc(cc1)S(=O)(=O)Nc1cc(F)cc(CN2CC(C)N
    (CC2)C(=O)C2CCCC2)c1C; Cc1c(cc(cc1NS(=O)
    (=O)c2ccc(cc2)F)F)CN3CCN(C(C3)C)C(=O)C4C
    CCC4    		 N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide
    42183
    XNS
    ZINC000036463472    		 2 C16 H30 O8 InChI=1S/C16H30O8/c1-22-1
    2(18)8-6-4-2-3-5-7-9-23-1
    6-15(21)14(20)13(19)11(10
    -17)24-16/h11,13-17,19-21
    H,2-10H2,1H3/t11-,13-,14+
    ,15+,16+/m1/s1;
    ZJZBQHWSENWEMY-VMMWWAARSA-N    		 COC(=O)CCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H
    ]([C@H](O1)CO)O)O)O; COC(=O)CCCCCCCCO[C@
    H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O;
    O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO; COC
    (=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O; COC(
    =O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)
    [CH]1O    		 METHYL ESTER OCTYL ALPHA-1O-D-MANNOPYRANNOSIDE
    42184
    XNT    		 1 C27 H27 Cl N2 O5 S InChI=1S/C27H27ClN2O5S/c1
    -16(35-20-10-6-17(7-11-20
    )12-13-29)21-4-3-5-22-24(
    26(27(31)32)30-25(21)22)1
    8-8-9-19(23(28)14-18)15-3
    6(2,33)34/h3-11,14,16,30H
    ,12-13,15,29H2,1-2H3,(H,3
    1,32)/t16-/m0/s1;
    YNXHCVHXBOQWOI-INIZCTEOSA-N    		 C[CH](Oc1ccc(CCN)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)Oc4ccc(cc4)CCN; C[C@H](Oc1cc
    c(CCN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(
    C[S](C)(=O)=O)c(Cl)c4; CC(c1cccc2c1[nH]c
    (c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O)Oc4c
    cc(cc4)CCN    		 7-[(1~{S})-1-[4-(2-azanylethyl)phenoxy]ethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
    42185
    XNU    		 6 C26 H29 F2 N5 O2 S InChI=1S/C26H29F2N5O2S/c1
    -3-5-6-7-14-36-26-32-31-2
    4(33(26)20-11-9-12-29-17-
    20)18-35-23-16-21(27)19(1
    5-22(23)28)10-8-13-30-25(
    34)4-2/h9,11-12,15-17H,3-
    7,13-14,18H2,1-2H3,(H,30,
    34);
    UTKQBJRDKCNYBY-UHFFFAOYSA-N    		 CCCCCCSc1nnc(n1c2cccnc2)COc3cc(c(cc3F)C#
    CCNC(=O)CC)F; CCC(=O)NCC#Cc1cc(F)c(cc1F)
    OCc1nnc(SCCCCCC)n1c1cnccc1; CCCCCCSc1nnc
    (COc2cc(F)c(cc2F)C#CCNC(=O)CC)n1c3cccnc3    		 N-[3-(2,5-difluoro-4-{[(4M)-5-(hexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}phenyl)prop-2-yn-1-yl]propanamide
    42186
    XNV
    ZINC000098209611    		 5 C26 H31 N5 O7 InChI=1S/C26H31N5O7/c1-4-
    7-21(31-13-6-8-19(26(31)3
    6)29-24(34)20-14-16(3)38-
    30-20)25(35)28-18(9-10-22
    (32)37-5-2)15-17-11-12-27
    -23(17)33/h1,6,8,13-14,17
    -18,21H,5,7,9-12,15H2,2-3
    H3,(H,27,33)(H,28,35)(H,2
    9,34)/t17-,18+,21-/m0/s1;
    WVFVHUYBPRBKRA-UEXGIBASSA-N    		 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C
    @H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O;
    CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[
    C@H](CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C
    ; CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC#C)N2
    C=CC=C(C2=O)NC(=O)c3cc(on3)C; CCOC(=O)CC
    [CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)N2C=C
    C=C(NC(=O)c3cc(C)on3)C2=O; O=C(NC1=CC=CN
    (C1=O)C(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)
    CC#C)c3noc(c3)C    		 ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate;
    AG7404, bound form
    42187
    XNW
    ZINC000058638839    		 3 C15 H18 O7 InChI=1S/C15H18O7/c1-22-9
    -4-2-8(3-5-9)6-10-12(17)1
    3(18)11(16)7-15(10,21)14(
    19)20/h2-5,10-11,13,16,18
    ,21H,6-7H2,1H3,(H,19,20)/
    t10-,11+,13-,15+/m0/s1;
    KDOXKRDIRCHNDT-YODMDTAWSA-N    		 COc1ccc(C[CH]2C(=O)[CH](O)[CH](O)C[C]2(O
    )C(O)=O)cc1; COc1ccc(cc1)CC2C(=O)C(C(CC2
    (C(=O)O)O)O)O; COc1ccc(cc1)C[C@H]2C(=O)[
    C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O; COc1cc
    c(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)
    C(O)=O)cc1; O=C1C(O)C(O)CC(O)(C(=O)O)C1C
    c2ccc(OC)cc2    		 (1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4-METHOXYBENZYL)-3-OXOCYCLOHEXANECARBOXYLIC ACID;
    (2R)-2-METHOXYBENZYL-3-DEHYDROQUINIC ACID
    42188
    XNX    		 2 C21 H11 Cl2 F N2 O3 InChI=1S/C21H11Cl2FN2O3/c
    22-13-3-1-4-14(23)17(13)2
    0(27)26-16-6-2-5-15(24)18
    (16)19(25-26)11-7-9-12(10
    -8-11)21(28)29/h1-10H,(H,
    28,29);
    NEZILFWWNWEUMD-UHFFFAOYSA-N    		 c1cc2c(c(c1)F)c(nn2C(=O)c3c(cccc3Cl)Cl)c
    4ccc(cc4)C(=O)O; OC(=O)c1ccc(cc1)c2nn(C(
    =O)c3c(Cl)cccc3Cl)c4cccc(F)c24; O=C(O)c1
    ccc(cc1)c1nn(c2cccc(F)c21)C(=O)c1c(Cl)cc
    cc1Cl    		 4-[1-(2,6-dichlorobenzoyl)-4-fluoro-1H-indazol-3-yl]benzoic acid
    42189
    XNY    		 0 C11 H15 N4 O7 P InChI=1S/C11H15N4O7P/c12-
    10-7-5(1-2-13-10)15(4-14-
    7)11-9(17)8(16)6(22-11)3-
    21-23(18,19)20/h1-2,4,6,8
    -9,11,16-17H,3H2,(H2,12,1
    3)(H2,18,19,20)/t6-,8-,9-
    ,11-/m1/s1;
    YZVSCCUSJPOQJU-PNHWDRBUSA-N    		 c1cnc(c2c1n(cn2)C3C(C(C(O3)COP(=O)(O)O)O
    )O)N; c1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)COP(=O)(O)O)O)O)N; Nc1nccc2n(
    cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[C
    H]3O; Nc1nccc2n(cnc12)[C@@H]3O[C@H](CO[P
    ](O)(O)=O)[C@@H](O)[C@H]3O; c3cc2c(ncn2C
    1OC(C(C1O)O)COP(=O)(O)O)c(N)n3    		 [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3~{H}-imidazo[4,5-c]pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    42190
    XNZ
    CHEMBL524996
    ZINC000040880724    		 2 C30 H29 Cl N2 O4 InChI=1S/C30H29ClN2O4/c1-
    18(34)33-24-10-7-11-25(35
    )28(24)32-23-15-30(2,3)16
    -26(36)27(23)29(33)21-13-
    12-20(14-22(21)31)37-17-1
    9-8-5-4-6-9-19/h4-14,29,3
    2,35H,15-17H2,1-3H3/t29-/
    m0/s1;
    VZBRCRRODKYBEF-LJAQVGFWSA-N    		 CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)OCc
    5ccccc5)C(=O)CC(C3)(C)C)O; Clc2cc(OCc1cc
    ccc1)ccc2C4C5=C(Nc3c(cccc3O)N4C(=O)C)CC(
    CC5=O)(C)C; CC(=O)N1[CH](c2ccc(OCc3ccccc
    3)cc2Cl)C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15
    ; CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2Cl)
    C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15; CC(=O)
    N1c2cccc(c2NC3=C([C@@H]1c4ccc(cc4Cl)OCc5
    ccccc5)C(=O)CC(C3)(C)C)O    		 (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
    42191
    XO0    		 1 C37 H32 N4 O7 InChI=1S/C37H32N4O7/c1-22
    (48-37(46)24-11-9-23(10-1
    2-24)20-41-34(42)28-5-2-3
    -6-29(28)35(41)43)27-7-4-
    8-30-31(33(36(44)45)39-32
    (27)30)25-13-14-26(38-19-
    25)21-40-15-17-47-18-16-4
    0/h2-14,19,22,39H,15-18,2
    0-21H2,1H3,(H,44,45)/t22-
    /m0/s1;
    ZFOWOVVBLHBZQZ-QFIPXVFZSA-N    		 C[CH](OC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)c
    c1)c4cccc5c4[nH]c(C(O)=O)c5c6ccc(CN7CCOC
    C7)nc6; CC(c1cccc2c1[nH]c(c2c3ccc(nc3)CN
    4CCOCC4)C(=O)O)OC(=O)c5ccc(cc5)CN6C(=O)c
    7ccccc7C6=O; C[C@@H](c1cccc2c1[nH]c(c2c3
    ccc(nc3)CN4CCOCC4)C(=O)O)OC(=O)c5ccc(cc5
    )CN6C(=O)c7ccccc7C6=O; C[C@H](OC(=O)c1cc
    c(CN2C(=O)c3ccccc3C2=O)cc1)c4cccc5c4[nH]
    c(C(O)=O)c5c6ccc(CN7CCOCC7)nc6    		 7-[(1~{S})-1-[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]carbonyloxyethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
    42192
    XO1
    CHEMBL5189765    		 1 C27 H27 F4 N5 O2 InChI=1S/C27H27F4N5O2/c1-
    2-3-5-22-16-36(21-6-4-7-2
    4(11-21)38-27(29,30)31)26
    (37)17-34(22)15-23-13-33-
    18-35(23)14-19-8-9-20(12-
    32)25(28)10-19/h4,6-11,13
    ,18,22H,2-3,5,14-17H2,1H3
    /t22-/m0/s1;
    WRNSPFWIUHUJNC-QFIPXVFZSA-N    		 c4cc(N1CC(CCCC)N(CC1=O)Cc2n(cnc2)Cc3ccc(
    C#N)c(c3)F)cc(c4)OC(F)(F)F; CCCC[C@H]1CN
    (C(=O)CN1Cc2cncn2Cc3ccc(c(c3)F)C#N)c4ccc
    c(c4)OC(F)(F)F; CCCCC1CN(C(=O)CN1Cc2cncn
    2Cc3ccc(c(c3)F)C#N)c4cccc(c4)OC(F)(F)F;
    CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(C#N)c
    (F)c3)c4cccc(OC(F)(F)F)c4; CCCC[C@H]1CN(
    C(=O)CN1Cc2cncn2Cc3ccc(C#N)c(F)c3)c4cccc
    (OC(F)(F)F)c4    		 4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}-2-fluorobenzonitrile
    42193
    XO3
    CHEMBL3287849
    ZINC000098209612    		 1 C15 H18 N2 O2 InChI=1S/C15H18N2O2/c18-1
    5-10-14(19-17-15)12-6-7-1
    6-13(9-12)8-11-4-2-1-3-5-
    11/h1-5,10,12-13,16H,6-9H
    2,(H,17,18)/t12-,13-/m0/s
    1;
    LNFPEBXLWIXQLF-STQMWFEESA-N    		 O=C1NOC(=C1)[CH]2CCN[CH](C2)Cc3ccccc3; O
    =C1NOC(=C1)[C@H]2CCN[C@H](C2)Cc3ccccc3;
    c1ccc(cc1)C[C@H]2C[C@H](CCN2)C3=CC(=O)NO
    3; c1ccc(cc1)CC2CC(CCN2)C3=CC(=O)NO3; O=
    C1C=C(ON1)C3CCNC(Cc2ccccc2)C3    		 5-[(2R,4S)-2-(phenylmethyl)piperidin-4-yl]-1,2-oxazol-3-one
    42194
    XO4
    CHEMBL5171138    		 1 C26 H28 F4 N4 O2 InChI=1S/C26H28F4N4O2/c1-
    2-3-5-22-16-34(21-6-4-7-2
    4(12-21)36-26(28,29)30)25
    (35)17-32(22)15-23-13-31-
    18-33(23)14-19-8-10-20(27
    )11-9-19/h4,6-13,18,22H,2
    -3,5,14-17H2,1H3/t22-/m0/
    s1;
    OUYZKEOWZZQKSB-QFIPXVFZSA-N    		 C2C(=O)N(c1cc(ccc1)OC(F)(F)F)CC(CCCC)N2C
    c3n(cnc3)Cc4ccc(F)cc4; CCCCC1CN(C(=O)CN1
    Cc2cncn2Cc3ccc(cc3)F)c4cccc(c4)OC(F)(F)F
    ; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc
    3)F)c4cccc(c4)OC(F)(F)F; CCCC[CH]1CN(C(=
    O)CN1Cc2cncn2Cc3ccc(F)cc3)c4cccc(OC(F)(F
    )F)c4; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3c
    cc(F)cc3)c4cccc(OC(F)(F)F)c4    		 (5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
    42195
    XO5    		 2 C22 H32 F N3 O3 S InChI=1S/C22H32FN3O3S/c1-
    16-18-12-19(23)13-21(16)2
    4-30(28,29)10-4-2-3-5-20-
    15-25(14-18)8-9-26(20)22(
    27)11-17-6-7-17/h12-13,17
    ,20,24H,2-11,14-15H2,1H3/
    t20-/m0/s1;
    BECGOHMCBYNLSS-FQEVSTJZSA-N    		 Cc1c2C[N@@]3CCN([C@@H](CCCCC[S](=O)(=O)N
    c1cc(F)c2)C3)C(=O)CC4CC4; Fc1cc2CN3CCN(C
    (=O)CC4CC4)C(CCCCCS(=O)(=O)Nc(c1)c2C)C3;
    Cc1c2cc(cc1NS(=O)(=O)CCCCC[C@H]3C[N@](C
    2)CCN3C(=O)CC4CC4)F; Cc1c2cc(cc1NS(=O)(=
    O)CCCCCC3CN(C2)CCN3C(=O)CC4CC4)F; Cc1c2C
    [N]3CCN([CH](CCCCC[S](=O)(=O)Nc1cc(F)c2)
    C3)C(=O)CC4CC4    		 (1R,15S)-16-(cyclopropylacetyl)-5-fluoro-20-methyl-9lambda~6~-thia-1,8,16-triazatricyclo[13.3.1.1~3,7~]icosa-3(20),4,6-triene-9,9-dione
    42196
    XO7
    CHEMBL5182735    		 1 C25 H26 Br F3 N4 O2 InChI=1S/C25H26BrF3N4O2/c
    1-2-4-21-15-33(20-5-3-6-2
    3(11-20)35-25(27,28)29)24
    (34)16-31(21)14-22-12-30-
    17-32(22)13-18-7-9-19(26)
    10-8-18/h3,5-12,17,21H,2,
    4,13-16H2,1H3/t21-/m0/s1;
    MMOUEYPUGKAJHU-NRFANRHFSA-N    		 CCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4
    cccc(c4)OC(F)(F)F; c1ccc(cc1OC(F)(F)F)N2
    CC(CCC)N(CC2=O)Cc4cncn4Cc3ccc(Br)cc3; CC
    C[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c
    4cccc(OC(F)(F)F)c4; CCC[C@H]1CN(C(=O)CN1
    Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)OC(F)(F)
    F; CCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br
    )cc3)c4cccc(OC(F)(F)F)c4    		 (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
    42197
    XO8    		 12 C30 H34 F2 N8 O3 S InChI=1S/C30H34F2N8O3S/c1
    -19-15-38(16-20(2)43-19)2
    9(41)17-39-34-14-26(37-39
    )23-11-25(32)27(12-24(23)
    31)42-18-28-35-36-30(44-2
    2-8-4-3-5-9-22)40(28)21-7
    -6-10-33-13-21/h6-7,10-14
    ,19-20,22H,3-5,8-9,15-18H
    2,1-2H3/t19-,20+;
    JZEVLAPZAZFAHE-BGYRXZFFSA-N    		 C[CH]1CN(C[CH](C)O1)C(=O)Cn2ncc(n2)c3cc(
    F)c(OCc4nnc(SC5CCCCC5)n4c6cccnc6)cc3F; C
    [C@@H]1CN(C[C@H](C)O1)C(=O)Cn2ncc(n2)c3c
    c(F)c(OCc4nnc(SC5CCCCC5)n4c6cccnc6)cc3F;
    CC1CN(CC(O1)C)C(=O)Cn2ncc(n2)c3cc(c(cc3
    F)OCc4nnc(n4c5cccnc5)SC6CCCCC6)F; C[C@@H
    ]1CN(C[C@@H](O1)C)C(=O)Cn2ncc(n2)c3cc(c(
    cc3F)OCc4nnc(n4c5cccnc5)SC6CCCCC6)F; O=C
    (Cn1ncc(n1)c1cc(F)c(OCc2nnc(SC3CCCCC3)n2
    c2cccnc2)cc1F)N1CC(C)OC(C)C1    		 2-[(4P)-4-(4-{[(4P)-5-(cyclohexylsulfanyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,5-difluorophenyl)-2H-1,2,3-triazol-2-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
    42198
    XO9
    CHEMBL111654
    DB11496
    ZINC000018098783    		 1 C7 H5 N S2 InChI=1S/C7H5NS2/c9-7-8-5
    -3-1-2-4-6(5)10-7/h1-4H,(
    H,8,9);
    YXIWHUQXZSMYRE-UHFFFAOYSA-N    		 c1ccc2c(c1)NC(=S)S2; S=C1Nc2ccccc2S1 1,3-benzothiazole-2(3H)-thione;
    2-mercaptobenzothiazole, thione tautomer
    42199
    XOA
    CHEMBL5197720    		 1 C25 H28 Br Cl N4 O InChI=1S/C25H28BrClN4O/c1
    -2-3-6-23-16-31(22-7-4-5-
    21(27)12-22)25(32)17-29(2
    3)15-24-13-28-18-30(24)14
    -19-8-10-20(26)11-9-19/h4
    -5,7-13,18,23H,2-3,6,14-1
    7H2,1H3/t23-/m0/s1;
    DJAYAIKODCJWBJ-QHCPKHFHSA-N    		 CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)
    Br)c4cccc(c4)Cl; CCCC[CH]1CN(C(=O)CN1Cc2
    cncn2Cc3ccc(Br)cc3)c4cccc(Cl)c4; CCCCC1C
    N(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c
    4)Cl; CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3cc
    c(Br)cc3)c4cccc(Cl)c4; c4cc(N1C(CN(C(CCC
    C)C1)Cc2n(cnc2)Cc3ccc(Br)cc3)=O)cc(c4)Cl    		 (5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one
    42200
    XOB    		 1 C15 H12 N2 O5 S InChI=1S/C15H12N2O5S/c18-
    14-13-10(5-6-23-13)16(15(
    19)17(14)20)7-9-8-21-11-3
    -1-2-4-12(11)22-9/h1-6,9,
    20H,7-8H2/t9-/m1/s1;
    MXQGCMQXTPTJJT-SECBINFHSA-N    		 ON1C(=O)N(C[C@@H]2COc3ccccc3O2)c4ccsc4C1
    =O; c1ccc2c(c1)OCC(O2)CN3c4ccsc4C(=O)N(C
    3=O)O; ON1C(=O)N(C[CH]2COc3ccccc3O2)c4cc
    sc4C1=O; c1ccc2c(c1)OC[C@H](O2)CN3c4ccsc
    4C(=O)N(C3=O)O    		 1-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanyl-thieno[3,2-d]pyrimidine-2,4-dione
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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