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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 show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    13201 A4U 2 C39 H45 N7 O3 InChI=1S/C39H45N7O3/c1-27
    -30-10-11-33-25-41-37-13-
    12-36(43-46(33)37)39(48)4
    0-14-6-4-3-5-7-19-49-34(2
    3-30)24-35(27)38(47)42-32
    -21-28(20-31(22-32)29-8-9
    -29)26-45-17-15-44(2)16-1
    8-45/h12-13,20-25,29H,3-9
    ,14-19,26H2,1-2H3,(H,40,4
    8)(H,42,47);
    YOBIWCLAYQWPPW-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2cc(NC(=O)c3cc4OCCCCCCCNC(=
    O)c5ccc6ncc(C#Cc(c4)c3C)n6n5)cc(c2)C7CC7
    ; Cc1c2cc(cc1C(=O)Nc3cc(cc(c3)C4CC4)CN5C
    CN(CC5)C)OCCCCCCCNC(=O)c6ccc7ncc(n7n6)C#
    C2    		 N-(3-cyclopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-4^6-methyl-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
    13202 A4V
    CHEMBL1183228    		 2 C12 H12 N5 InChI=1S/C12H11N5/c13-11-
    10-12(15-7-14-10)17(8-16-
    11)6-9-4-2-1-3-5-9/h1-5,7
    -8H,6H2,(H2,13,14,15)/p+1;
    SNSNPCORSVPUTC-UHFFFAOYSA-O    		 c1ccc(cc1)C[n+]2cnc(c3c2[nH]cn3)N; n2c[n
    +](c1c(ncn1)c2N)Cc3ccccc3; Nc1nc[n+](Cc2
    ccccc2)c3[nH]cnc13    		 3-benzyladenine
    13203 A4W 3 C9 H9 Cl F N O S InChI=1S/C9H9ClFNOS/c10-6
    -2-1-3-7(9(6)11)12-8(13)4
    -5-14/h1-3,14H,4-5H2,(H,1
    2,13);
    FJMFVECBBBBHPH-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)F)NC(=O)CCS; Fc1c(Cl)cccc
    1NC(=O)CCS    		 ~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide
    13204 A4X
    CHEMBL4249798    		 1 C27 H39 F2 N5 O S InChI=1S/C27H39F2N5OS/c1-
    17(2)25-32-31-18(3)34(25)
    23-14-21-4-5-22(15-23)33(
    21)12-8-24(20-9-13-36-16-
    20)30-26(35)19-6-10-27(28
    ,29)11-7-19/h9,13,16-17,1
    9,21-24H,4-8,10-12,14-15H
    2,1-3H3,(H,30,35)/t21-,22
    +,23-,24-/m0/s1;
    KESMRFWRGXZDEF-KIHHCIJBSA-N    		 CC(C)c1nnc(C)n1[C@@H]2C[C@H]3CC[C@@H](C2
    )N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5cscc5;
    Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H
    ](c4ccsc4)NC(=O)C5CCC(CC5)(F)F)C(C)C; CC
    (C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC[C
    H](NC(=O)C4CCC(F)(F)CC4)c5cscc5; Cc1nnc(
    n1C2CC3CCC(C2)N3CCC(c4ccsc4)NC(=O)C5CCC(
    CC5)(F)F)C(C)C; c1(C(C)C)n(c(C)nn1)C2CC5
    CCC(C2)N5CCC(NC(C3CCC(F)(F)CC3)=O)c4ccsc
    4    		 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
    13205 A4Y 2 C17 H28 N4 O11 P2 S InChI=1S/C17H28N4O11P2S/c
    1-9-12(5-6-31-34(29,30)32
    -33(26,27)28)35-17(16(4,2
    5)15(3,24)14(22)23)20-13-
    11(8-21(9)17)7-18-10(2)19
    -13/h7,9,12,24-25H,5-6,8H
    2,1-4H3,(H,22,23)(H,29,30
    )(H,18,19,20)(H2,26,27,28
    )/t9-,12+,15+,16-,17-/m0/
    s1;
    AMCOUTJLRZHMEE-PLEBXABZSA-N    		 C(CC3C(N2Cc1cnc(C)nc1NC2(C(O)(C(O)(C(O)=
    O)C)C)S3)C)OP(O)(=O)OP(O)(O)=O; Cc1ncc2c
    (n1)NC3(N(C2)C(C(S3)CCOP(=O)(O)OP(=O)(O)
    O)C)C(C)(C(C)(C(=O)O)O)O; C[CH]1[CH](CCO
    [P](O)(=O)O[P](O)(O)=O)S[C]2(Nc3nc(C)ncc
    3CN12)[C](C)(O)[C](C)(O)C(O)=O; Cc1ncc2c
    (n1)N[C@]3(N(C2)[C@H]([C@H](S3)CCOP(=O)(
    O)OP(=O)(O)O)C)[C@](C)([C@@](C)(C(=O)O)O
    )O; C[C@H]1[C@@H](CCO[P](O)(=O)O[P](O)(O
    )=O)S[C@]2(Nc3nc(C)ncc3CN12)[C@@](C)(O)[
    C@](C)(O)C(O)=O    		 (2S,3S)-2,3-dihydroxy-3-[(7S,8R,9aS)-8-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,10-tetrahydro-9aH-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-9a-yl]-2-methylbutanoic acid
    13206 A4Z
    CHEMBL94394
    DB13346
    ZINC000003871797    		 1 C12 H17 N O3 InChI=1S/C12H17NO3/c1-2-3
    -8-16-11-6-4-10(5-7-11)9-
    12(14)13-15/h4-7,15H,2-3,
    8-9H2,1H3,(H,13,14);
    MXJWRABVEGLYDG-UHFFFAOYSA-N    		 CCCCOc1ccc(cc1)CC(=O)NO; C(C(=O)NO)c1ccc
    (cc1)OCCCC; CCCCOc1ccc(CC(=O)NO)cc1    		 2-(4-butoxyphenyl)-N-hydroxyacetamide
    13207 A50 1 C26 H31 N O3 S InChI=1S/C26H31NO3S/c1-2-
    3-4-7-21-9-10-23(20-24(21
    )11-14-25-8-5-6-17-27-25)
    22-12-15-26(16-13-22)31(2
    9,30)19-18-28/h5-6,8-10,1
    2-13,15-17,20,28H,2-4,7,1
    1,14,18-19H2,1H3;
    XVDZECBAHSYSPZ-UHFFFAOYSA-N    		 CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)S(=O)
    (=O)CCO; CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(
    cc3)[S](=O)(=O)CCO; c3c(S(CCO)(=O)=O)ccc
    (c2cc(CCc1ccccn1)c(cc2)CCCCC)c3    		 2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
    13208 A51
    CHEMBL486921
    DB07317    		 1 C11 H11 N O2 InChI=1S/C11H11NO2/c13-11
    -9(6-7-14-11)8-12-10-4-2-
    1-3-5-10/h1-5,8,12H,6-7H2
    /b9-8+;
    BKXNPYSVWOVZGX-CMDGGOBGSA-N    		 O=C1OCCC1=CNc2ccccc2; c1ccc(cc1)N\C=C\2/
    CCOC2=O; O=C1OCC\C1=C/Nc2ccccc2; O=C/2OC
    CC\2=C\Nc1ccccc1; c1ccc(cc1)NC=C2CCOC2=O    		 (3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one
    13209 A52 1 C20 H23 B N6 O9 P InChI=1S/C20H25BN6O9P/c1-
    2-31-11-5-3-4-10-12(6-22)
    34-21(14(10)11)35-16-13(7
    -32-37(28,29)30)33-20(17(
    16)36-21)27-9-26-15-18(23
    )24-8-25-19(15)27/h3-5,8-
    9,12-13,16-17,20H,2,6-7,2
    2H2,1H3,(H2,23,24,25)(H2,
    28,29,30)/q-1/p-2/t12-,13
    -,16-,17-,20-,21+/m1/s1;
    WLOBNXOMDQETEC-IMBSHPNCSA-L    		 CCOc1cccc2[C@@H](CN)O[B-]3(O[C@@H]4[C@@H
    ](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O3)n
    5cnc6c(N)ncnc56)c12; [B-]12(c3c(cccc3OCC
    )[C@H](O1)CN)O[C@@H]4[C@H](O[C@H]([C@@H]
    4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-]; CC
    Oc1cccc2[CH](CN)O[B-]3(O[CH]4[CH](CO[P](
    [O-])([O-])=O)O[CH]([CH]4O3)n5cnc6c(N)nc
    nc56)c12; [B-]12(c3c(cccc3OCC)C(O1)CN)OC
    4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[
    O-]    		 3-AMINOMETHYL-7-(ETHOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL modified adenosine
    13210 A53
    CHEMBL1230726
    ZINC000006718486    		 1 C29 H25 N5 O2 InChI=1S/C29H25N5O2/c30-2
    1(10-20-15-33-27-6-2-1-5-
    24(20)27)17-36-23-11-19(1
    4-31-16-23)18-7-8-28-25(1
    2-18)26(29(35)34-28)13-22
    -4-3-9-32-22/h1-9,11-16,2
    1,32-33H,10,17,30H2,(H,34
    ,35)/b26-13-/t21-/m0/s1;
    DQMKXCKXZQEVJU-VHLXNKDGSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc
    5c(c4)C(=Cc6ccc[nH]6)C(=O)N5)N; N[CH](CO
    c1cncc(c1)c2ccc3NC(=O)C(=Cc4[nH]ccc4)c3c
    2)Cc5c[nH]c6ccccc56; c1ccc2c(c1)c(c[nH]2
    )C[C@@H](COc3cc(cnc3)c4ccc5c(c4)/C(=C/c6
    ccc[nH]6)/C(=O)N5)N; N[C@H](COc1cncc(c1)
    c2ccc3NC(=O)\C(=C/c4[nH]ccc4)c3c2)Cc5c[n
    H]c6ccccc56; O=C3C(=C\c1cccn1)/c2cc(ccc2
    N3)c6cc(OCC(N)Cc5c4ccccc4nc5)cnc6    		 5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3-YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE
    13211 A54
    CHEMBL1738761
    ZINC000066166913    		 2 C16 H15 Cl N2 O InChI=1S/C16H15ClN2O/c17-
    14-7-6-13(11-19)16(10-14)
    20-15(8-9-18)12-4-2-1-3-5
    -12/h1-7,10,15H,8-9,18H2/
    t15-/m1/s1;
    GPCXUXJZOSOVLY-OAHLLOKOSA-N    		 NCC[CH](Oc1cc(Cl)ccc1C#N)c2ccccc2; c1ccc
    (cc1)C(CCN)Oc2cc(ccc2C#N)Cl; c1ccc(cc1)[
    C@@H](CCN)Oc2cc(ccc2C#N)Cl; NCC[C@@H](Oc
    1cc(Cl)ccc1C#N)c2ccccc2    		 2-[(1R)-3-amino-1-phenyl-propoxy]-4-chloro-benzonitrile;
    AR-C141954
    13212 A55
    DB07318
    ZINC000039187979    		 2 C15 H14 F2 N4 O2 InChI=1S/C15H14F2N4O2/c16
    -9-1-2-10(17)13-12(9)14(1
    8)21-11(20-13)3-5-19-15(2
    2)8-4-6-23-7-8/h1-2,4,6-7
    ,11,20H,3,5H2,(H2,18,21)(
    H,19,22)/t11-/m1/s1;
    BOAUWUUBSXECNL-LLVKDONJSA-N    		 NC1=N[C@H](CCNC(=O)c2cocc2)Nc3c(F)ccc(F)
    c13; c1cc(c2c(c1F)C(=NC(N2)CCNC(=O)c3cco
    c3)N)F; c1cc(c2c(c1F)C(=N[C@@H](N2)CCNC(
    =O)c3ccoc3)N)F; O=C(NCCC2N=C(N)c1c(F)ccc
    (F)c1N2)c3ccoc3; NC1=N[CH](CCNC(=O)c2coc
    c2)Nc3c(F)ccc(F)c13    		 N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE
    13213 A56
    DB07319
    ZINC000036966120    		 4 C13 H10 Br N5 InChI=1S/C13H10BrN5/c14-1
    0-6-8-4-2-1-3-7(8)5-9(10)
    11-17-12(15)19-13(16)18-1
    1/h1-6H,(H4,15,16,17,18,1
    9);
    RXSSKAZHCZWJPP-UHFFFAOYSA-N    		 c1ccc2cc(c(cc2c1)c3nc(nc(n3)N)N)Br; Nc1n
    c(N)nc(n1)c2cc3ccccc3cc2Br; Brc3c(c1nc(n
    c(n1)N)N)cc2ccccc2c3    		 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE
    13214 A57 1 C17 H26 N3 InChI=1S/C17H26N3/c1-12(2
    )16-8-14(5)9-17(13(3)4)20
    (16)7-6-15-10-18-11-19-15
    /h8-13H,6-7H2,1-5H3,(H,18
    ,19)/q+1;
    ZQQVIOCQWYORSR-UHFFFAOYSA-N    		 CC(C)c1cc(C)cc(C(C)C)[n+]1CCc2[nH]cnc2;
    Cc1cc([n+](c(c1)C(C)C)CCc2cnc[nH]2)C(C)C
    ; CC(C)c1cc(C)cc([n+]1CCc2cncn2)C(C)C    		 1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
    13215 A58
    CHEMBL242737
    DB07320
    ZINC000100035387    		 2 C25 H27 N3 O2 InChI=1S/C25H27N3O2/c1-15
    -2-9-20(10-3-15)26-14-16-
    4-11-21-19(12-16)13-22-23
    (27-28-24(21)22)17-5-7-18
    (8-6-17)25(29)30/h4-8,11-
    12,15,20,26H,2-3,9-10,13-
    14H2,1H3,(H,27,28)(H,29,3
    0)/t15-,20+;
    MEDLHZCDTXWLOC-GSXCWMCISA-N    		 C[CH]1CC[CH](CC1)NCc2ccc3c(Cc4c3[nH]nc4c
    5ccc(cc5)C(O)=O)c2; CC1CCC(CC1)NCc2ccc-3
    c(c2)Cc4c3[nH]nc4c5ccc(cc5)C(=O)O; C[C@@
    H]1CC[C@@H](CC1)NCc2ccc3c(Cc4c3[nH]nc4c5
    ccc(cc5)C(O)=O)c2; O=C(O)c5ccc(c2nnc3c1c
    cc(cc1Cc23)CNC4CCC(C)CC4)cc5    		 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID
    13216 A59 1 C26 H29 N O3 S InChI=1S/C26H29NO3S/c1-2-
    3-4-7-21-9-10-23(20-24(21
    )11-14-25-8-5-6-17-27-25)
    22-12-15-26(16-13-22)31(2
    9,30)19-18-28/h5-6,8-17,2
    0,28H,2-4,7,18-19H2,1H3/b
    14-11-;
    CNGQPWUWCYALEW-KAMYIIQDSA-N    		 CCCCCc1ccc(cc1/C=C\c2ccccn2)c3ccc(cc3)S(
    =O)(=O)CCO; c3c(S(CCO)(=O)=O)ccc(c2cc([C
    @H]=Cc1ccccn1)c(cc2)CCCCC)c3; CCCCCc1ccc
    (cc1C=Cc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO
    ; CCCCCc1ccc(cc1C=Cc2ccccn2)c3ccc(cc3)S(
    =O)(=O)CCO; CCCCCc1ccc(cc1\C=C/c2ccccn2)
    c3ccc(cc3)[S](=O)(=O)CCO    		 2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
    13217 A5A
    CHEMBL1163065
    DB03376    		 31 C13 H19 N7 O7 S InChI=1S/C13H19N7O7S/c1-5
    (14)12(23)19-28(24,25)26-
    2-6-8(21)9(22)13(27-6)20-
    4-18-7-10(15)16-3-17-11(7
    )20/h3-6,8-9,13,21-22H,2,
    14H2,1H3,(H,19,23)(H2,15,
    16,17)/t5-,6+,8+,9+,13+/m
    0/s1;
    CWWYMWDIYBJVLP-YTMOPEAISA-N    		 C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N; C[CH
    ](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O
    )[CH]1O)n2cnc3c(N)ncnc23; CC(C(=O)NS(=O)
    (=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N; C
    [C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H](
    [C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23; O=C(N
    S(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
    )C(N)C    		 '5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
    13218 A5B
    CHEMBL483158
    DB05220
    ZINC000040939534    		 3 C27 H20 Cl F N4 O4 InChI=1S/C27H20ClFN4O4/c1
    -36-21-5-3-4-20(29)23(21)
    25-19-10-15(28)6-8-17(19)
    24-14(12-30-25)13-31-27(3
    3-24)32-16-7-9-18(26(34)3
    5)22(11-16)37-2/h3-11,13H
    ,12H2,1-2H3,(H,34,35)(H,3
    1,32,33);
    ZLHFILGSQDJULK-UHFFFAOYSA-N    		 COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)
    Nc5ccc(c(c5)OC)C(=O)O)F; COc1cccc(F)c1C2
    =NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(
    Cl)cc25; COc1cc(ccc1C(O)=O)Nc2nc3c(cn2)C
    N=C(c4c3ccc(Cl)c4)c5c(F)cccc5OC    		 alisertib
    13219 A5C 0 C6 H12 O6 InChI=1S/C6H12O6/c7-1-2(8
    )5-3(9)4(10)6(11)12-5/h2-
    11H,1H2/t2-,3-,4+,5+,6+/m
    0/s1;
    AVVWPBAENSWJCB-HGVZOGFYSA-N    		 C(C(C1C(C(C(O1)O)O)O)O)O; OC[CH](O)[CH]1
    O[CH](O)[CH](O)[CH]1O; OC1C(OC(O)C1O)C(O
    )CO; OC[C@H](O)[C@H]1O[C@@H](O)[C@H](O)[
    C@@H]1O; C([C@@H]([C@@H]1[C@H]([C@H]([C@
    @H](O1)O)O)O)O)O    		 alpha-L-talofuranose;
    alpha-L-talose;
    L-talose;
    talose;
    (2R,3R,4S,5R)-5-[(1S)-1,2-DIHYDROXYETHYL]OXOLANE-2,3,4-TRIOL
    13220 A5D
    CHEMBL1230729
    ZINC000058638432    		 2 C17 H19 N5 O3 S2 InChI=1S/C17H19N5O3S2/c18
    -15-12-16(20-8-19-15)22(9
    -21-12)17-14(24)13(23)11(
    25-17)7-27-26-6-10-4-2-1-
    3-5-10/h1-5,8-9,11,13-14,
    17,23-24H,6-7H2,(H2,18,19
    ,20)/t11-,13-,14-,17-/m1/
    s1;
    DBQUNXDCOIKHGM-LSCFUAHRSA-N    		 c1ccc(cc1)CSSC[C@@H]2[C@H]([C@H]([C@@H](
    O2)n3cnc4c3ncnc4N)O)O; c1ccc(cc1)CSSCC2C
    (C(C(O2)n3cnc4c3ncnc4N)O)O; Nc1ncnc2n(cn
    c12)[CH]3O[CH](CSSCc4ccccc4)[CH](O)[CH]3
    O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSCc4c
    cccc4)[C@@H](O)[C@H]3O; n2c1c(ncnc1n(c2)
    C3OC(C(O)C3O)CSSCc4ccccc4)N    		 (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol
    13221 A5E
    ZINC000000129237    		 1 C8 H8 N2 O S InChI=1S/C8H8N2OS/c11-8-4
    -3-6(9-10-8)7-2-1-5-12-7/
    h1-2,5H,3-4H2,(H,10,11);
    SLIODHPLYGIMCY-UHFFFAOYSA-N    		 O=C1CCC(=NN1)c2sccc2; c1cc(sc1)C2=NNC(=O
    )CC2    		 3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one
    13222 A5F
    CHEMBL3939284
    ZINC000144488152    		 2 C20 H23 N3 O4 InChI=1S/C20H23N3O4/c1-20
    (2,21)17(19(26)23-27)22-1
    8(25)14-9-7-13(8-10-14)5-
    3-4-6-15-11-16(15)12-24/h
    7-10,15-17,24,27H,11-12,2
    1H2,1-2H3,(H,22,25)(H,23,
    26)/t15-,16+,17-/m1/s1;
    GOCUUDXEOKIQRU-IXDOHACOSA-N    		 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#C
    C#C[C@@H]2C[C@H]2CO)N; CC(C)(N)[CH](NC(=
    O)c1ccc(cc1)C#CC#C[CH]2C[CH]2CO)C(=O)NO;
    CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC
    2CC2CO)N; CC(C)(N)[C@H](NC(=O)c1ccc(cc1)
    C#CC#C[C@@H]2C[C@H]2CO)C(=O)NO    		 N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide;
    ACHN-975
    13223 A5G
    CHEMBL5201780    		 1 C16 H17 F2 N5 S InChI=1S/C16H17F2N5S/c1-1
    6(19)4-6-22(7-5-16)15-21-
    23-13(9-20-14(23)24-15)11
    -3-2-10(17)8-12(11)18/h2-
    3,8-9H,4-7,19H2,1H3;
    ZGROGDMIGGHZAV-UHFFFAOYSA-N    		 Fc1ccc(c2cnc3sc(nn23)N2CCC(C)(N)CC2)c(F)
    c1; CC1(N)CCN(CC1)c2sc3ncc(n3n2)c4ccc(F)
    cc4F; CC1(CCN(CC1)c2nn3c(cnc3s2)c4ccc(cc
    4F)F)N    		 1-[(4S)-5-(2,4-difluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylpiperidin-4-amine;
    INE963
    13224 A5H
    ZINC000000040277    		 2 C11 H9 Cl N2 S InChI=1S/C11H9ClN2S/c12-9
    -3-1-8(2-4-9)10-7-15-11-1
    3-5-6-14(10)11/h1-4,7H,5-
    6H2;
    DFKOPKKSCIVOAK-UHFFFAOYSA-N    		 Clc1ccc(cc1)C2=CSC3=NCCN23; c1cc(ccc1C2=
    CSC3=NCCN23)Cl    		 3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
    13225 A5I
    CHEMBL1910224
    ZINC000005357243    		 1 C10 H13 N3 O3 S InChI=1S/C10H13N3O3S/c1-1
    5-7-3-6(5-12-13-10(11)17)
    4-8(16-2)9(7)14/h3-5,14H,
    1-2H3,(H3,11,13,17)/b12-5
    +;
    VQIQQYLIOAABJK-LFYBBSHMSA-N    		 COc1cc(cc(c1O)OC)/C=N/NC(=S)N; COc1cc(cc
    (c1O)OC)C=NNC(=S)N; COc1cc(C=NNC(N)=S)cc
    (OC)c1O; COc1cc(\C=N\NC(N)=S)cc(OC)c1O    		 N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone;
    1-[(E)-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea
    13226 A5J 1 C10 H18 N3 O15 P3 InChI=1S/C10H18N3O15P3/c1
    1-9-5(13(16)17)1-4(10(15)
    12-9)7-2-6(14)8(26-7)3-25
    -30(21,22)28-31(23,24)27-
    29(18,19)20/h1,6-8,14,16-
    17H,2-3H2,(H,21,22)(H,23,
    24)(H3,11,12,15)(H2,18,19
    ,20)/t6-,7+,8+/m0/s1;
    KAFFDRNDCIZAAZ-XLPZGREQSA-N    		 c1c(c(nc(c1N(O)O)N)O)C2CC(C(O2)COP(=O)(O
    )OP(=O)(O)OP(=O)(O)O)O; c1c(c(nc(c1N(O)O
    )N)O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP
    (=O)(O)OP(=O)(O)O)O; Nc1nc(O)c(cc1N(O)O)
    [CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)O2; Nc1nc(O)c(cc1N(O)O)[C@
    H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=
    O)O[P](O)(O)=O)O2; N(c1c(nc(c(c1)C2CC(O)
    C(O2)COP(=O)(O)OP(O)(=O)OP(=O)(O)O)O)N)(
    O)O    		 (1R)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-yl]-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-erythro-pentitol
    13227 A5K
    ZINC000006083835    		 1 C11 H13 Cl F3 N3 InChI=1S/C11H13ClF3N3/c12
    -9-6-8(11(13,14)15)7-17-1
    0(9)18-4-1-2-16-3-5-18/h6
    -7,16H,1-5H2;
    PKKLERQDFWUWNM-UHFFFAOYSA-N    		 c1c(cnc(c1Cl)N2CCCNCC2)C(F)(F)F; FC(F)(F
    )c1cnc(N2CCCNCC2)c(Cl)c1    		 1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane
    13228 A5L 0 C10 H13 F N5 O6 P InChI=1S/C10H13FN5O6P/c11
    -5-7(17)4(1-21-23(18,19)2
    0)22-10(5)16-3-15-6-8(12)
    13-2-14-9(6)16/h2-5,7,10,
    17H,1H2,(H2,12,13,14)(H2,
    18,19,20)/t4-,5+,7-,10-/m
    1/s1;
    WMEBOUQKZKATDW-GQTRHBFLSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3F; Nc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F; O
    =P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(F)C3O;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C
    @H](O3)COP(=O)(O)O)O)F)N; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)O)F)N    		 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine;
    2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL ADENINE-5'-PHOSPHATE
    13229 A5M 0 C9 H15 N4 O7 P InChI=1S/C9H15N4O7P/c10-5
    -1-2-13(9(15)12-5)8-6(11)
    7(14)4(20-8)3-19-21(16,17
    )18/h1-2,4,6-8,14H,3,11H2
    ,(H2,10,12,15)(H2,16,17,1
    8)/t4-,6-,7?,8-/m1/s1;
    HGDDYYFPFZSUMP-WDGWZIQESA-N    		 O=C1N=C(N)C=CN1C2OC(C(O)C2N)COP(=O)(O)O;
    N[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[
    C@H]1N2C=CC(=NC2=O)N; C1=CN(C(=O)N=C1N)C
    2C(C(C(O2)COP(=O)(O)O)O)N; C1=CN(C(=O)N=
    C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)
    (O)O)O)N; N[CH]1[CH](O)[CH](CO[P](O)(O)=
    O)O[CH]1N2C=CC(=NC2=O)N    		 2'-AMINE-CYTIDINE-5'-MONOPHOSPHATE
    13230 A5N 0 C5 H8 N2 O5 InChI=1S/C5H8N2O5/c6-2(4(
    8)9)1-3(7)12-5(10)11/h2,7
    H,1,6H2,(H,8,9)(H,10,11)/
    b7-3+/t2-/m0/s1;
    CBFIQFJPESIKON-PYTJRISJSA-N    		 N[C@@H](CC(=N)OC(O)=O)C(O)=O; [H]N=C(CC(
    C(=O)O)N)OC(=O)O; O=C(O)C(N)CC(=[N@H])OC
    (=O)O; N[CH](CC(=N)OC(O)=O)C(O)=O; [H]/N
    =C(\C[C@@H](C(=O)O)N)/OC(=O)O    		 O-carboxy-4-imino-L-homoserine
    13231 A5O
    CHEMBL1230732
    ZINC000002126310    		 4 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(17)6(16)4(22-10)1-2
    1-23(18,19)20/h2-4,6-7,10
    ,16-17H,1H2,(H2,11,12,13)
    (H2,18,19,20)/t4-,6-,7+,1
    0-/m1/s1;
    UDMBCSSLTHHNCD-UHTZMRCNSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3O; O=P(O)(O)OCC3OC(n2cnc1c(
    ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[
    C@@H]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([
    C@@H]([C@H](O3)COP(=O)(O)O)O)O)N    		 ADENINE ARABINOSE-5'-PHOSPHATE
    13232 A5P
    DB03745
    ZINC000003871578    		 36 C5 H13 O8 P InChI=1S/C5H13O8P/c6-1-3(
    7)5(9)4(8)2-13-14(10,11)1
    2/h3-9H,1-2H2,(H2,10,11,1
    2)/t3-,4-,5+/m1/s1;
    VJDOAZKNBQCAGE-WDCZJNDASA-N    		 OC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
    ; C(C(C(C(COP(=O)(O)O)O)O)O)O; OC[CH](O)
    [CH](O)[CH](O)CO[P](O)(O)=O; O=P(O)(O)OC
    C(O)C(O)C(O)CO; C([C@H]([C@@H]([C@@H](CO
    P(=O)(O)O)O)O)O)O    		 ARABINOSE-5-PHOSPHATE
    13233 A5Q
    CHEMBL4570088
    ZINC000000161940    		 1 C9 H6 F3 N3 S InChI=1S/C9H6F3N3S/c10-9(
    11,12)6-3-1-5(2-4-6)7-8(1
    3)16-15-14-7/h1-4H,13H2;
    URPRRYYGDXSCNR-UHFFFAOYSA-N    		 c1cc(ccc1c2c(snn2)N)C(F)(F)F; Nc1snnc1c2
    ccc(cc2)C(F)(F)F    		 4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine
    13234 A5R 0 C11 H23 N4 O3 InChI=1S/C11H22N4O3/c12-8
    (4-3-7-15-11(13)14)9(16)5
    -1-2-6-10(17)18/h8H,1-7,1
    2H2,(H,17,18)(H4,13,14,15
    )/p+1/t8-/m0/s1;
    MYCFGDIVKLHPEU-QMMMGPOBSA-O    		 N[CH](CCCNC(N)=[NH2+])C(=O)CCCCC(O)=O; C
    (CCC(=O)O)CC(=O)[C@H](CCCNC(=[NH2+])N)N;
    N[C@@H](CCCNC(N)=[NH2+])C(=O)CCCCC(O)=O
    ; C(CCC(=O)O)CC(=O)C(CCCNC(=[NH2+])N)N;
    O=C(CCCCC(=O)O)C(N)CCCNC(=[NH2+])\N    		 amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methaniminium
    13235 A5S 2 C15 H27 N2 O9 P S InChI=1S/C15H27N2O9PS/c1-
    10(18)8-12(20)28-7-6-16-1
    1(19)4-5-17-14(22)13(21)1
    5(2,3)9-26-27(23,24)25/h1
    3,21H,4-9H2,1-3H3,(H,16,1
    9)(H,17,22)(H2,23,24,25)/
    t13-/m0/s1;
    YNABGOTVLHSZGL-ZDUSSCGKSA-N    		 CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C
    )(C)CO[P](O)(O)=O; CC(=O)CC(=O)SCCNC(=O)
    CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O; CC(
    =O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=
    O)(O)O)O; CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[
    CH](O)C(C)(C)CO[P](O)(O)=O    		 ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate
    13236 A5T
    CHEMBL509903
    ZINC000039260435    		 2 C33 H32 Cl3 F2 N3 O2 InChI=1S/C33H32Cl3F2N3O2/
    c34-25-5-1-4-21(30(25)35)
    18-41(23-10-11-23)33(42)2
    9-24(15-22-16-39-17-28(29
    )40-22)20-8-6-19(7-9-20)3
    -2-14-43-32-27(38)13-12-2
    6(37)31(32)36/h1,4-9,12-1
    3,22-23,28,39-40H,2-3,10-
    11,14-18H2/t22-,28-/m1/s1;
    SXZFQYPWEANJGQ-SKCUWOTOSA-N    		 c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O)C3=C(C[C
    @@H]4CNC[C@H]3N4)c5ccc(cc5)CCCOc6c(ccc(c
    6Cl)F)F; Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([
    C@H]4CNC[C@@H](C3)N4)C(=O)N(Cc5cccc(Cl)c
    5Cl)C6CC6)c1Cl; Fc1ccc(F)c(OCCCc2ccc(cc2
    )C3=C([CH]4CNC[CH](C3)N4)C(=O)N(Cc5cccc(
    Cl)c5Cl)C6CC6)c1Cl; Clc1cccc(c1Cl)CN(C(=
    O)C4=C(c2ccc(cc2)CCCOc3c(F)ccc(F)c3Cl)CC
    5NC4CNC5)C6CC6; c1cc(c(c(c1)Cl)Cl)CN(C2C
    C2)C(=O)C3=C(CC4CNCC3N4)c5ccc(cc5)CCCOc6
    c(ccc(c6Cl)F)F    		 (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
    13237 A5U
    ZINC000049587233    		 1 C11 H22 N2 O4 InChI=1S/C11H22N2O4/c1-10
    (2,3)17-9(15)13-11(4,5)7(
    12)8(14)16-6/h7H,12H2,1-6
    H3,(H,13,15)/t7-/m1/s1;
    UTWVEOUYCGZORL-SSDOTTSWSA-N    		 CC(C)(C)OC(=O)NC(C)(C)[C@@H](C(=O)OC)N;
    CC(C)(C)OC(=O)NC(C)(C)C(C(=O)OC)N; COC(=
    O)[CH](N)C(C)(C)NC(=O)OC(C)(C)C; COC(=O)
    [C@@H](N)C(C)(C)NC(=O)OC(C)(C)C    		 methyl (2S)-2-azanyl-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
    13238 A5V
    CHEMBL4795596
    ZINC000059226425    		 2 C16 H25 N O2 InChI=1S/C16H25NO2/c17-10
    -9-16(18)14-7-4-8-15(11-1
    4)19-12-13-5-2-1-3-6-13/h
    4,7-8,11,13,16,18H,1-3,5-
    6,9-10,12,17H2/t16-/m0/s1;
    WJIGGYYSZBWCGC-INIZCTEOSA-N    		 NCC[C@H](O)c1cccc(OCC2CCCCC2)c1; NCC[CH]
    (O)c1cccc(OCC2CCCCC2)c1; O(c1cc(ccc1)C(O
    )CCN)CC2CCCCC2; c1cc(cc(c1)OCC2CCCCC2)C(
    CCN)O; c1cc(cc(c1)OCC2CCCCC2)[C@H](CCN)O    		 (1S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
    13239 A5W 1 C17 H23 N O2 InChI=1S/C17H23NO2/c1-20-
    16-8-3-2-7-15(16)13-9-11-
    18(12-10-13)17(19)14-5-4-
    6-14/h2-3,7-8,13-14H,4-6,
    9-12H2,1H3;
    QTCJMGOUQOSHRR-UHFFFAOYSA-N    		 COc1ccccc1C2CCN(CC2)C(=O)C3CCC3 cyclobutyl-[4-(2-methoxyphenyl)piperidin-1-yl]methanone
    13240 A5X 4 C14 H24 N4 O10 P3 S InChI=1S/C14H23N4O10P3S/c
    1-8-11(4-5-27-31(25,26)28
    -30(22,23)24)32-13(14(3,1
    9)29(20)21)18(8)7-10-6-16
    -9(2)17-12(10)15/h6,19,29
    H,4-5,7H2,1-3H3,(H5-,15,1
    6,17,20,21,22,23,24,25,26
    )/p+1/t14-/m0/s1;
    CAOFPOCACDCAFN-AWEZNQCLSA-O    		 OP(=O)(O)OP(OCCc1c([n+](c(s1)C(P(O)=O)(C
    )O)Cc2cnc(nc2N)C)C)(O)=O; Cc1ncc(C[n+]2c
    (C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](
    C)(O)[PH](O)=O)c(N)n1; Cc1ncc(C[n+]2c(C)
    c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](C)(O)
    [PH](O)=O)c(N)n1; Cc1c(sc([n+]1Cc2cnc(nc
    2N)C)C(C)(O)P(=O)O)CCOP(=O)(O)OP(=O)(O)O
    ; Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)
    P(=O)O)CCOP(=O)(O)OP(=O)(O)O    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-hydroxy-1-[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]ethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    13241 A5Y
    CHEMBL4210115    		 1 C21 H17 F N4 O2 S InChI=1S/C21H17FN4O2S/c22
    -15-6-4-5-14(9-15)13-29-2
    1-23-19-18(10-25(24-19)17
    -11-28-12-17)20(27)26(21)
    16-7-2-1-3-8-16/h1-10,17H
    ,11-13H2;
    IBYYWHNJSYBLSJ-UHFFFAOYSA-N    		 c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4
    )F)C5COC5; Fc1cccc(CSC2=Nc3nn(cc3C(=O)N2
    c4ccccc4)C5COC5)c1; N3(C(c2cn(C1COC1)nc2
    N=C3SCc4cc(ccc4)F)=O)c5ccccc5    		 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    13242 A5Z
    ZINC000000075408    		 1 C11 H9 Cl2 N O2 InChI=1S/C11H9Cl2NO2/c1-6
    -7(5-15)11(14-16-6)10-8(1
    2)3-2-4-9(10)13/h2-4,15H,
    5H2,1H3;
    YDHHKMQOVBJACX-UHFFFAOYSA-N    		 Cc1onc(c1CO)c2c(Cl)cccc2Cl; Cc1c(c(no1)c
    2c(cccc2Cl)Cl)CO    		 [3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol
    13243 A60
    ZINC000098208628    		 12 C29 H41 N3 O7 S InChI=1S/C29H41N3O7S/c1-3
    -20(4-2)17-32(40(35,36)23
    -12-10-22(30)11-13-23)18-
    26(33)25(16-21-8-6-5-7-9-
    21)31-29(34)39-27-19-38-2
    8-24(27)14-15-37-28/h5-13
    ,20,24-28,33H,3-4,14-19,3
    0H2,1-2H3,(H,31,34)/t24-,
    25-,26+,27-,28+/m0/s1;
    GEBDYIIQOXRGOM-AJIIGFCHSA-N    		 O=S(=O)(c1ccc(N)cc1)N(CC(CC)CC)CC(O)C(NC
    (=O)OC2COC3OCCC23)Cc4ccccc4; CCC(CC)CN(C
    C(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O
    )(=O)c4ccc(cc4)N; CCC(CC)CN(C[CH](O)[CH]
    (Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)
    [S](=O)(=O)c4ccc(N)cc4; CCC(CC)C[N@@](C[
    C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@
    H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N; CC
    C(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)
    O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4
    ccc(N)cc4    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate
    13244 A61
    ZINC000098208629    		 6 C30 H39 N3 O7 S2 InChI=1S/C30H39N3O7S2/c1-
    3-20(4-2)16-33(42(36,37)2
    2-10-11-24-28(15-22)41-19
    -31-24)17-26(34)25(14-21-
    8-6-5-7-9-21)32-30(35)40-
    27-18-39-29-23(27)12-13-3
    8-29/h5-11,15,19-20,23,25
    -27,29,34H,3-4,12-14,16-1
    8H2,1-2H3,(H,32,35)/t23-,
    25-,26+,27-,29+/m0/s1;
    RAFDIRILGICCDS-OPUPNEDUSA-N    		 CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O
    [CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5n
    csc5c4; CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)O
    C2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5;
    CCC(CC)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC
    (=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=
    O)c4ccc5c(c4)scn5; O=C(OC1C2CCOC2OC1)NC(
    Cc3ccccc3)C(O)CN(CC(CC)CC)S(=O)(=O)c4ccc
    5ncsc5c4; CCC(CC)CN(C[C@@H](O)[C@H](Cc1c
    cccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[
    S](=O)(=O)c4ccc5ncsc5c4    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate
    13245 A62
    ZINC000223872376    		 1 C21 H23 Cl2 N O3 InChI=1S/C21H23Cl2NO3/c22
    -17-5-1-14(2-6-17)9-19(26
    )10-21(27)24-11-16(13-25)
    20(12-24)15-3-7-18(23)8-4
    -15/h1-8,16,19-20,25-26H,
    9-13H2/t16-,19-,20-/m1/s1;
    PKCGAGXONWDTRK-NSISKUIASA-N    		 O=C(N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(O)Cc3cc
    c(Cl)cc3; c1cc(ccc1C[C@H](CC(=O)N2C[C@@H
    ]([C@H](C2)c3ccc(cc3)Cl)CO)O)Cl; c1cc(cc
    c1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl)CO)O)C
    l; OC[CH]1CN(C[CH]1c2ccc(Cl)cc2)C(=O)C[C
    H](O)Cc3ccc(Cl)cc3; OC[C@H]1CN(C[C@@H]1c
    2ccc(Cl)cc2)C(=O)C[C@H](O)Cc3ccc(Cl)cc3    		 (3R)-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-hydroxybutan-1-one
    13246 A63
    CHEMBL16312
    ZINC000000057689    		 2 C16 H12 O3 InChI=1S/C16H12O3/c1-18-1
    2-8-6-11(7-9-12)16-10-14(
    17)13-4-2-3-5-15(13)19-16
    /h2-10H,1H3;
    OMICQBVLCVRFGN-UHFFFAOYSA-N    		 COc1ccc(cc1)C2=CC(=O)c3ccccc3O2; O=C1c3c
    (OC(=C1)c2ccc(OC)cc2)cccc3    		 2-(4-methoxyphenyl)-4H-chromen-4-one
    13247 A64
    CHEMBL2431867
    ZINC000000135411    		 2 C18 H16 O2 InChI=1S/C18H16O2/c1-12(2
    )13-7-9-14(10-8-13)18-11-
    16(19)15-5-3-4-6-17(15)20
    -18/h3-12H,1-2H3;
    PYTOHIUBXSJKQH-UHFFFAOYSA-N    		 O=C1c3c(OC(=C1)c2ccc(cc2)C(C)C)cccc3; CC
    (C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2    		 4'-ISOPROPYLFLAVONE
    13248 A65
    CHEMBL1891657
    ZINC000000105809    		 1 C6 H9 N O S3 InChI=1S/C6H9NOS3/c1-9-5-
    4(3-8)6(10-2)11-7-5/h8H,3
    H2,1-2H3;
    SIFVTEYXNRZCMI-UHFFFAOYSA-N    		 CSc1c(c(sn1)SC)CO; CSc1snc(SC)c1CO [3,5-bis(methylsulfanyl)-1,2-thiazol-4-yl]methanol
    13249 A66
    ZINC000033821175    		 0 C15 H24 N8 O3 InChI=1S/C15H24N8O3/c16-4
    -2-1-3-10(15(25)26)23(6-5
    -17)11(24)7-22-9-21-12-13
    (18)19-8-20-14(12)22/h8-1
    0H,1-7,16-17H2,(H,25,26)(
    H2,18,19,20)/t10-/m1/s1;
    PQFIWSOJMDUDKF-SNVBAGLBSA-N    		 O=C(O)C(N(C(=O)Cn1c2ncnc(c2nc1)N)CCN)CCC
    CN; NCCCC[CH](N(CCN)C(=O)Cn1cnc2c(N)ncnc
    12)C(O)=O; NCCCC[C@@H](N(CCN)C(=O)Cn1cnc
    2c(N)ncnc12)C(O)=O; c1nc(c2c(n1)n(cn2)CC
    (=O)N(CCN)[C@H](CCCCN)C(=O)O)N; c1nc(c2c
    (n1)n(cn2)CC(=O)N(CCN)C(CCCCN)C(=O)O)N    		 2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-ADENINE
    13250 A68
    ZINC000096174941    		 2 C29 H43 N3 O6 S InChI=1S/C29H43N3O6S/c1-7
    -21(4)28(30-22(5)33)29(35
    )31-26(17-23-11-9-8-10-12
    -23)27(34)19-32(18-20(2)3
    )39(36,37)25-15-13-24(38-
    6)14-16-25/h8-16,20-21,26
    -28,34H,7,17-19H2,1-6H3,(
    H,30,33)(H,31,35)/t21-,26
    -,27+,28-/m0/s1;
    SMFNBADPJMISMS-PSRPIYIESA-N    		 CCC(C)C(C(=O)NC(Cc1ccccc1)C(CN(CC(C)C)S(
    =O)(=O)c2ccc(cc2)OC)O)NC(=O)C; CC[C@H](C
    )[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[
    N@](CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O
    )C; CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](Cc1
    ccccc1)[CH](O)CN(CC(C)C)[S](=O)(=O)c2ccc
    (OC)cc2; CC[C@H](C)[C@H](NC(C)=O)C(=O)N[
    C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)[S](=O
    )(=O)c2ccc(OC)cc2; O=S(=O)(N(CC(C)C)CC(O
    )C(NC(=O)C(NC(=O)C)C(C)CC)Cc1ccccc1)c2cc
    c(OC)cc2    		 N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide
    13251 A69
    ZINC000096174939    		 2 C33 H33 N3 O5 S2 InChI=1S/C33H33N3O5S2/c37
    -27-15-7-14-26(20-27)33(3
    9)35-30(19-25-11-5-2-6-12
    -25)31(38)22-36(18-8-13-2
    4-9-3-1-4-10-24)43(40,41)
    28-16-17-29-32(21-28)42-2
    3-34-29/h1-7,9-12,14-17,2
    0-21,23,30-31,37-38H,8,13
    ,18-19,22H2,(H,35,39)/t30
    -,31+/m0/s1;
    OLPAULVXKPQQPH-IOWSJCHKSA-N    		 c1ccc(cc1)CCCN(CC(C(Cc2ccccc2)NC(=O)c3cc
    cc(c3)O)O)S(=O)(=O)c4ccc5c(c4)scn5; O=C(
    c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(CCCc3ccc
    cc3)S(=O)(=O)c4ccc5ncsc5c4; O[CH](CN(CCC
    c1ccccc1)[S](=O)(=O)c2ccc3ncsc3c2)[CH](C
    c4ccccc4)NC(=O)c5cccc(O)c5; c1ccc(cc1)CC
    C[N@@](C[C@H]([C@H](Cc2ccccc2)NC(=O)c3cc
    cc(c3)O)O)S(=O)(=O)c4ccc5c(c4)scn5; O[C@
    H](CN(CCCc1ccccc1)[S](=O)(=O)c2ccc3ncsc3
    c2)[C@H](Cc4ccccc4)NC(=O)c5cccc(O)c5    		 N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide
    13252 A6A
    ZINC000098208630    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c12-
    10-7-11(14-3-13-10)16(4-1
    5-7)5-1-22-6(9(18)8(5)17)
    2-23-24(19,20)21/h3-6,8-9
    ,17-18H,1-2H2,(H2,12,13,1
    4)(H2,19,20,21)/t5-,6-,8+
    ,9-/m1/s1;
    WJZBVGLXFAAYLT-MTSNSDSCSA-N    		 c1nc(c2c(n1)n(cn2)[C@@H]3CO[C@@H]([C@H](
    [C@H]3O)O)COP(=O)(O)O)N; Nc1ncnc2n(cnc12
    )[CH]3CO[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
    ; O=P(O)(O)OCC3OCC(n1cnc2c(ncnc12)N)C(O)
    C3O; c1nc(c2c(n1)n(cn2)C3COC(C(C3O)O)COP
    (=O)(O)O)N; Nc1ncnc2n(cnc12)[C@@H]3CO[C@
    H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O    		 2-(6-amino-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol;
    ((2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
    13253 A6B 1 C27 H44 N4 O3 S InChI=1S/C27H44N4O3S/c32-
    23(8-4-3-7-22-24-21(17-35
    -22)30-26(34)31-24)28-9-5
    -1-2-6-10-29-25(33)27-14-
    18-11-19(15-27)13-20(12-1
    8)16-27/h18-22,24H,1-17H2
    ,(H,28,32)(H,29,33)(H2,30
    ,31,34)/t18-,19+,20-,21-,
    22-,24-,27-/m0/s1;
    NNMHABAHPQWWQL-NXADIFAKSA-N    		 C1C2CC3CC1CC(C2)(C3)C(=O)NCCCCCCNC(=O)CC
    CCC4C5C(CS4)NC(=O)N5; C1[C@H]2[C@@H]([C@
    @H](S1)CCCCC(=O)NCCCCCCNC(=O)C34CC5CC(C3
    )CC(C5)C4)NC(=O)N2; O=C(CCCC[C@@H]1SC[C@
    @H]2NC(=O)N[C@H]12)NCCCCCCNC(=O)[C]34C[C
    H]5[CH2]C([CH2][CH](C5)C3)C4; O=C1NC2C(S
    CC2N1)CCCCC(=O)NCCCCCCNC(=O)C35CC4CC(C3)
    CC(C4)C5; O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH
    ]12)NCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2]
    [CH](C5)C3)C4    		 (3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
    13254 A6C
    ZINC000098208631    		 0 C10 H16 N3 O8 P InChI=1S/C10H16N3O8P/c11-
    7-1-2-13(10(16)12-7)5-3-2
    0-6(9(15)8(5)14)4-21-22(1
    7,18)19/h1-2,5-6,8-9,14-1
    5H,3-4H2,(H2,11,12,16)(H2
    ,17,18,19)/t5-,6-,8+,9-/m
    1/s1;
    VRGYQABDDBPVLA-MTSNSDSCSA-N    		 O=P(O)(O)OCC2OCC(N1C(=O)N=C(N)C=C1)C(O)C
    2O; NC1=NC(=O)N(C=C1)[CH]2CO[CH](CO[P](O
    )(O)=O)[CH](O)[CH]2O; C1[C@H]([C@@H]([C@
    @H]([C@H](O1)COP(=O)(O)O)O)O)N2C=CC(=NC2
    =O)N; C1C(C(C(C(O1)COP(=O)(O)O)O)O)N2C=C
    C(=NC2=O)N; NC1=NC(=O)N(C=C1)[C@@H]2CO[C
    @H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O    		 2-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol;
    ((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
    13255 A6D
    CHEMBL1230737
    ZINC000058638789    		 2 C17 H18 N6 O5 S2 InChI=1S/C17H18N6O5S2/c18
    -15-12-16(20-7-19-15)22(8
    -21-12)17-14(25)13(24)11(
    28-17)6-30-29-5-9-2-1-3-1
    0(4-9)23(26)27/h1-4,7-8,1
    1,13-14,17,24-25H,5-6H2,(
    H2,18,19,20)/t11-,13-,14-
    ,17-/m1/s1;
    UWYQTICCMFSWOE-LSCFUAHRSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CSSCc4cccc(c4
    )[N+]([O-])=O)[CH](O)[CH]3O; c1cc(cc(c1)
    [N+](=O)[O-])CSSCC2C(C(C(O2)n3cnc4c3ncnc
    4N)O)O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS
    SCc4cccc(c4)[N+]([O-])=O)[C@@H](O)[C@H]3
    O; c1cc(cc(c1)[N+](=O)[O-])CSSC[C@@H]2[C
    @H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O;
    [O-][N+](=O)c1cccc(c1)CSSCC4OC(n3cnc2c(n
    cnc23)N)C(O)C4O    		 (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol
    13256 A6E
    ZINC000000107275    		 1 C13 H16 F N O2 S InChI=1S/C13H16FNO2S/c14-
    11-1-3-12(4-2-11)17-8-5-1
    3(16)15-6-9-18-10-7-15/h1
    -4H,5-10H2;
    WKRDDFLIYSQAFI-UHFFFAOYSA-N    		 Fc1ccc(OCCC(=O)N2CCSCC2)cc1; c1cc(ccc1OC
    CC(=O)N2CCSCC2)F    		 3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one
    13257 A6F
    CHEMBL4650341
    DB16962    		 2 C21 H32 N2 O5 S InChI=1S/C21H32N2O5S/c1-2
    7-21(24)23-14-6-9-19(22-2
    9(2,25)26)20(23)15-28-18-
    12-10-17(11-13-18)16-7-4-
    3-5-8-16/h3-5,7-8,17-20,2
    2H,6,9-15H2,1-2H3/t17-,18
    +,19-,20-/m0/s1;
    UXZAJSZFFARTEI-YRPNKDGESA-N    		 COC(=O)N1CCC[CH](N[S](C)(=O)=O)[CH]1CO[C
    H]2CC[CH](CC2)c3ccccc3; COC(=O)N1CCCC(NS
    (C)(=O)=O)C1COC1CCC(CC1)c1ccccc1; COC(=O
    )N1CCC[C@@H]([C@@H]1COC2CCC(CC2)c3ccccc3
    )NS(=O)(=O)C; COC(=O)N1CCCC(C1COC2CCC(CC
    2)c3ccccc3)NS(=O)(=O)C; COC(=O)N1CCC[C@H
    ](N[S](C)(=O)=O)[C@@H]1CO[C@@H]2CC[C@@H]
    (CC2)c3ccccc3    		 methyl (2R,3S)-3-[(methanesulfonyl)amino]-2-({[(1s,4S)-4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate
    13258 A6G
    ZINC000098208632    		 0 C11 H16 N5 O8 P InChI=1S/C11H16N5O8P/c12-
    11-14-9-6(10(19)15-11)13-
    3-16(9)4-1-23-5(8(18)7(4)
    17)2-24-25(20,21)22/h3-5,
    7-8,17-18H,1-2H2,(H2,20,2
    1,22)(H3,12,14,15,19)/t4-
    ,5-,7+,8-/m1/s1;
    SFDKINXNYLIXHS-HXOWADHMSA-N    		 c1nc2c(n1[C@@H]3CO[C@@H]([C@H]([C@H]3O)O
    )COP(=O)(O)O)N=C(NC2=O)N; O=P(O)(O)OCC3O
    CC(n2cnc1c2N=C(N)NC1=O)C(O)C3O; NC1=Nc2n
    (cnc2C(=O)N1)[CH]3CO[CH](CO[P](O)(O)=O)[
    CH](O)[CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@@H
    ]3CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
    ; c1nc2c(n1C3COC(C(C3O)O)COP(=O)(O)O)N=C
    (NC2=O)N    		 2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1,5-anhydro-2-deoxy-6-O-phosphono-D-altritol;
    ((2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9(6H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
    13259 A6H
    CHEMBL1496674
    ZINC000000166489    		 1 C11 H8 Cl2 N2 O InChI=1S/C11H8Cl2N2O/c12-
    8-2-1-3-9(13)11(8)16-10-5
    -4-7(14)6-15-10/h1-6H,14H
    2;
    YNVFZWPRJYWBOP-UHFFFAOYSA-N    		 c1cc(c(c(c1)Cl)Oc2ccc(cn2)N)Cl; Nc1ccc(O
    c2c(Cl)cccc2Cl)nc1    		 6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine
    13260 A6I
    CHEMBL4459294    		 2 C25 H32 N4 O6 InChI=1S/C25H32N4O6/c1-16
    (2)13-21(28-25(33)35-15-1
    9-7-5-4-6-8-19)24(32)27-1
    7(3)22(30)26-14-18-9-11-2
    0(12-10-18)23(31)29-34/h4
    -12,16-17,21,34H,13-15H2,
    1-3H3,(H,26,30)(H,27,32)(
    H,28,33)(H,29,31)/t17-,21
    -/m0/s1;
    YPOCKHLJSRDPHY-UWJYYQICSA-N    		 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C
    )C(=O)NCc2ccc(cc2)C(=O)NO; CC(C)CC(C(=O)
    NC(C)C(=O)NCc1ccc(cc1)C(=O)NO)NC(=O)OCc2
    ccccc2; C[C@@H](C(=O)NCc1ccc(cc1)C(=O)NO
    )NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2; CC
    (C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](
    C)C(=O)NCc2ccc(cc2)C(=O)NO    		 N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide
    13261 A6J
    ZINC000150341841    		 1 C28 H28 F8 N2 O15 S2 InChI=1S/C28H28F8N2O15S2/
    c1-49-22-13(33)9(29)7(10(
    30)14(22)34)25(44)37-17-1
    9(41)5(3-39)51-27(21(17)4
    3)54-28-24(53-55(46,47)48
    )18(20(42)6(4-40)52-28)38
    -26(45)8-11(31)15(35)23(5
    0-2)16(36)12(8)32/h5-6,17
    -21,24,27-28,39-43H,3-4H2
    ,1-2H3,(H,37,44)(H,38,45)
    (H,46,47,48)/t5-,6-,17+,1
    8+,19+,20+,21-,24-,27+,28
    +/m1/s1;
    AQVNDVRBIXSQST-KZXKKSJMSA-N    		 COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)[C@@H
    ](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[
    C@H](NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[C@H]3
    O[S](O)(=O)=O)[C@@H]2O)c(F)c1F; COc1c(c(
    c(c(c1F)F)C(=O)N[C@H]2[C@H]([C@H](O[C@H]
    ([C@@H]2O)S[C@H]3[C@@H]([C@H]([C@H]([C@H
    ](O3)CO)O)NC(=O)c4c(c(c(c(c4F)F)OC)F)F)O
    S(=O)(=O)O)CO)O)F)F; COc1c(c(c(c(c1F)F)C
    (=O)NC2C(C(OC(C2O)SC3C(C(C(C(O3)CO)O)NC(
    =O)c4c(c(c(c(c4F)F)OC)F)F)OS(=O)(=O)O)CO
    )O)F)F; COc1c(F)c(F)c(C(=O)N[CH]2[CH](O)
    [CH](CO)O[CH](S[CH]3O[CH](CO)[CH](O)[CH]
    (NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[CH]3O[S](
    O)(=O)=O)[CH]2O)c(F)c1F; Fc1c(F)c(OC)c(F
    )c(F)c1C(=O)NC2C(O)C(OC(CO)C2O)SC4OC(C(O
    )C(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)C4OS(=O)
    (=O)O)CO    		 (3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide
    13262 A6K
    CHEMBL3344387
    ZINC000098208633    		 1 C21 H24 Cl2 N2 O2 InChI=1S/C21H24Cl2N2O2/c2
    2-17-5-1-14(2-6-17)9-19(2
    4)10-21(27)25-11-16(13-26
    )20(12-25)15-3-7-18(23)8-
    4-15/h1-8,16,19-20,26H,9-
    13,24H2/t16-,19-,20-/m1/s
    1;
    ZFSKJGRASNTEBX-NSISKUIASA-N    		 c1cc(ccc1C[C@H](CC(=O)N2C[C@@H]([C@H](C2
    )c3ccc(cc3)Cl)CO)N)Cl; N[C@@H](CC(=O)N1C
    [C@H](CO)[C@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl
    )cc3; c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(
    cc3)Cl)CO)N)Cl; N[CH](CC(=O)N1C[CH](CO)[
    CH](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3; O=C(N
    2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(Cl)
    cc3    		 (3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
    13263 A6L
    CHEMBL428593
    DB13171    		 17 C21 H40 O4 InChI=1S/C21H40O4/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    4-15-16-17-21(24)25-19-20
    (23)18-22/h9-10,20,22-23H
    ,2-8,11-19H2,1H3/b10-9-;
    RZRNAYUHWVFMIP-KTKRTIGZSA-N    		 CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO; CCCCCCC
    C/C=C\CCCCCCCC(=O)OCC(CO)O; CCCCCCCC\C=C
    /CCCCCCCC(=O)OCC(O)CO; C(C(OCC(CO)O)=O)C
    CCCCC\C=C/CCCCCCCC; CCCCCCCCC=CCCCCCCCC(
    =O)OCC(CO)O    		 2,3-dihydroxypropyl (9Z)-octadec-9-enoate;
    monoolein
    13264 A6M
    CHEMBL3344388
    ZINC000263621336    		 1 C21 H24 Cl2 N2 O2 InChI=1S/C21H24Cl2N2O2/c2
    2-17-5-1-14(2-6-17)9-19(2
    4)10-21(27)25-11-16(13-26
    )20(12-25)15-3-7-18(23)8-
    4-15/h1-8,16,19-20,26H,9-
    13,24H2/t16-,19+,20-/m0/s
    1;
    ZFSKJGRASNTEBX-DBVUQKKJSA-N    		 c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl
    )CO)N)Cl; N[CH](CC(=O)N1C[CH](CO)[CH](C1
    )c2ccc(Cl)cc2)Cc3ccc(Cl)cc3; c1cc(ccc1C[
    C@H](CC(=O)N2C[C@H]([C@@H](C2)c3ccc(cc3)
    Cl)CO)N)Cl; N[C@@H](CC(=O)N1C[C@@H](CO)[
    C@@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3; O=C
    (N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(C
    l)cc3    		 (3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
    13265 A6N 1 C15 H16 N4 O3 S InChI=1S/C15H16N4O3S/c16-
    23(20,21)15-8-6-14(7-9-15
    )22-11-12-10-19(18-17-12)
    13-4-2-1-3-5-13/h1-10,20-
    21H,11,16H2;
    CAKKFQLFMKZHOH-UHFFFAOYSA-N    		 c1ccc(cc1)n2cc(nn2)COc3ccc(cc3)S(N)(O)O;
    N[S](O)(O)c1ccc(OCc2cn(nn2)c3ccccc3)cc1    		 4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-1,2,3-triazole
    13266 A6O 3 C20 H26 O3 InChI=1S/C20H26O3/c1-3-20
    (18(21)9-10-19(20)22)12-1
    1-14-5-4-6-15-13-16(23-2)
    7-8-17(14)15/h7-8,11,13,1
    8,21H,3-6,9-10,12H2,1-2H3
    /b14-11+/t18-,20+/m0/s1;
    ZXYHLOFRRMDJAQ-OUBQQWGRSA-N    		 CC[C@@]1(C/C=C/2CCCc3cc(OC)ccc/23)[C@@H]
    (O)CCC1=O; CC[C@]1([C@H](CCC1=O)O)C/C=C/
    2\CCCc3c2ccc(c3)OC; CC[C]1(CC=C2CCCc3cc(
    OC)ccc23)[CH](O)CCC1=O; CCC1(C(CCC1=O)O)
    CC=C2CCCc3c2ccc(c3)OC    		 (2R,3S)-2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]-3-oxidanyl-cyclopentan-1-one
    13267 A6P
    ZINC000008551621    		 9 C6 H13 O9 P InChI=1S/C6H13O9P/c7-3-2(
    1-14-16(11,12)13)15-6(10)
    5(9)4(3)8/h2-10H,1H2,(H2,
    11,12,13)/t2-,3-,4-,5-,6+
    /m1/s1;
    NBSCHQHZLSJFNQ-UKFBFLRUSA-N    		 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)
    [CH]1O; O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@
    H](O)[C@@H](O)[C@H]1O; C([C@@H]1[C@H]([C
    @H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O; C
    (C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O; O=P(O)
    (O)OCC1OC(O)C(O)C(O)C1O    		 6-O-phosphono-alpha-D-allopyranose;
    6-O-phosphono-alpha-D-allose;
    6-O-phosphono-D-allose;
    6-O-phosphono-allose
    13268 A6Q 1 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c1-2
    -11-10(16)13-12-6-7-3-4-8
    (14)9(15)5-7/h3-6,14-15H,
    2H2,1H3,(H2,11,13,16)/b12
    -6+;
    WJWMULSSSFEIJZ-WUXMJOGZSA-N    		 CCNC(=S)N/N=C/c1ccc(O)c(O)c1; CCNC(=S)N/
    N=C/c1ccc(c(c1)O)O; CCNC(=S)NN=Cc1ccc(c(
    c1)O)O; CCNC(=S)NN=Cc1ccc(O)c(O)c1    		 N-(3,4-dihydroxybenzylidene)-thiosemicarbazone;
    1-[(E)-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
    13269 A6R 6 C4 H8 As N2 O4 Pt InChI=1S/C4H8AsN2O4.Pt/c1
    -3(6)10-5(8,9)11-4(2)7;/h
    8-9H,1-2H3;/q-1;+1;
    OPINMBLEOXZNNE-UHFFFAOYSA-N    		 CC1=N[Pt]2N=C(C)O[As]2(O)(O)O1; CC1=N[Pt
    ]2N=C(O[As]2(O1)(O)O)C    		 arsenoplatin-1
    13270 A6S
    CHEMBL4091128    		 2 C28 H30 F N3 O InChI=1S/C28H30FN3O/c1-33
    -25-9-5-8-21(14-25)27-16-
    24(12-13-31-27)32-19-22(2
    6-11-10-23(29)15-28(26)32
    )18-30-17-20-6-3-2-4-7-20
    /h5,8-16,19-20,30H,2-4,6-
    7,17-18H2,1H3;
    MDKNOMUATKMYAA-UHFFFAOYSA-N    		 COc1cccc(c1)c2cc(ccn2)n3cc(c4c3cc(cc4)F)
    CNCC5CCCCC5; COc1cccc(c1)c2cc(ccn2)n3cc(
    CNCC4CCCCC4)c5ccc(F)cc35; c1cc(F)cc4c1c(
    cn4c3ccnc(c2cccc(OC)c2)c3)CNCC5CCCCC5    		 1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine
    13271 A6T
    CHEMBL500811
    ZINC000039260570    		 2 C33 H32 Cl3 F2 N3 O2 InChI=1S/C33H32Cl3F2N3O2/
    c34-25-5-1-4-21(30(25)35)
    18-41(23-10-11-23)33(42)2
    9-24(15-22-16-39-17-28(29
    )40-22)20-8-6-19(7-9-20)3
    -2-14-43-32-27(38)13-12-2
    6(37)31(32)36/h1,4-9,12-1
    3,22-23,28,39-40H,2-3,10-
    11,14-18H2/t22-,28-/m0/s1;
    SXZFQYPWEANJGQ-DWACAAAGSA-N    		 c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O)C3=C(C[C
    @H]4CNC[C@@H]3N4)c5ccc(cc5)CCCOc6c(ccc(c
    6Cl)F)F; Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([
    CH]4CNC[CH](C3)N4)C(=O)N(Cc5cccc(Cl)c5Cl
    )C6CC6)c1Cl; Clc1cccc(c1Cl)CN(C(=O)C4=C(
    c2ccc(cc2)CCCOc3c(F)ccc(F)c3Cl)CC5NC4CNC
    5)C6CC6; c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O
    )C3=C(CC4CNCC3N4)c5ccc(cc5)CCCOc6c(ccc(c
    6Cl)F)F; Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([
    C@@H]4CNC[C@H](C3)N4)C(=O)N(Cc5cccc(Cl)c
    5Cl)C6CC6)c1Cl    		 (1S,5R)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
    13272 A6U
    ZINC000098208634    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c13-
    7-1-2-12(10(16)11-7)5-3-2
    0-6(9(15)8(5)14)4-21-22(1
    7,18)19/h1-2,5-6,8-9,14-1
    5H,3-4H2,(H,11,13,16)(H2,
    17,18,19)/t5-,6-,8+,9-/m1
    /s1;
    PXVDRBBXHNVTFS-MTSNSDSCSA-N    		 C1[C@H]([C@@H]([C@@H]([C@H](O1)COP(=O)(O
    )O)O)O)N2C=CC(=O)NC2=O; O[C@H]1[C@@H](O)
    [C@@H](CO[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)
    NC2=O; C1C(C(C(C(O1)COP(=O)(O)O)O)O)N2C=
    CC(=O)NC2=O; O[CH]1[CH](O)[CH](CO[CH]1CO
    [P](O)(O)=O)N2C=CC(=O)NC2=O; O=P(O)(O)OC
    C2OCC(N1C(=O)NC(=O)C=C1)C(O)C2O    		 1,5-anhydro-2-deoxy-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-6-O-phosphono-D-altritol;
    ((2R,3S,4S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydro-2H-pyran-2-yl)methyl dihydrogen phosphate
    13273 A6V
    CHEMBL4757869
    ZINC000230540309    		 2 C19 H29 N O2 InChI=1S/C19H29NO2/c1-14-
    6-5-10-19(2,3)17(14)13-22
    -16-8-4-7-15(12-16)18(21)
    9-11-20/h4,7-8,12,18,21H,
    5-6,9-11,13,20H2,1-3H3/t1
    8-/m1/s1;
    IMAIQFBFQHDLHJ-GOSISDBHSA-N    		 CC1=C(COc2cccc(c2)[C@H](O)CCN)C(C)(C)CCC
    1; OC(c2cc(OCC1=C(C)CCCC1(C)C)ccc2)CCN;
    CC1=C(C(CCC1)(C)C)COc2cccc(c2)C(CCN)O; C
    C1=C(COc2cccc(c2)[CH](O)CCN)C(C)(C)CCC1;
    CC1=C(C(CCC1)(C)C)COc2cccc(c2)[C@@H](CC
    N)O    		 (1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol
    13274 A6W
    CHEMBL1508842
    ZINC000000116168    		 1 C10 H9 N O2 S2 InChI=1S/C10H9NO2S2/c1-13
    -10(12)9-6(11)5-8(15-9)7-
    3-2-4-14-7/h2-5H,11H2,1H3;
    CFHYAXQWEYGRTM-UHFFFAOYSA-N    		 COC(=O)c1sc(cc1N)c2sccc2; COC(=O)c1c(cc(
    s1)c2cccs2)N    		 methyl 3-azanyl-5-thiophen-2-yl-thiophene-2-carboxylate
    13275 A6X 1 C34 H31 F3 N8 O3 InChI=1S/C34H31F3N8O3/c1-
    21-19-44(20-41-21)27-15-2
    4(34(35,36)37)14-25(16-27
    )42-33(47)29-17-28-13-23(
    22(29)2)5-6-26-18-40-31-8
    -7-30(43-45(26)31)38-11-9
    -32(46)39-10-3-4-12-48-28
    /h7-8,13-20H,3-4,9-12H2,1
    -2H3,(H,38,43)(H,39,46)(H
    ,42,47);
    YVDCINMNXNRYMU-UHFFFAOYSA-N    		 Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3cc4cc(c3C)C
    #Cc5cnc6n5nc(cc6)NCCC(=O)NCCCCO4)C(F)(F)
    F; Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCNC(=O)
    CCNC5=Nn6c(C=C5)ncc6C#Cc(c4)c3C)cc(c2)C(
    F)(F)F    		 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-11-oxo-5-oxa-10,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
    13276 A6Y 3 C22 H21 N3 O InChI=1S/C22H21N3O/c1-15-
    7-8-16(2)18(13-15)14-25-2
    0-6-4-3-5-19(20)24-22(25)
    21(26)17-9-11-23-12-10-17
    /h3-13,21,26H,14H2,1-2H3/
    t21-/m0/s1;
    MKABLXAUPLCAHG-NRFANRHFSA-N    		 c1cccc3c1n(Cc2c(ccc(c2)C)C)c(n3)C(O)c4cc
    ncc4; Cc1ccc(c(c1)Cn2c3ccccc3nc2C(c4ccnc
    c4)O)C; Cc1ccc(c(c1)Cn2c3ccccc3nc2[C@H](
    c4ccncc4)O)C; Cc1ccc(C)c(Cn2c3ccccc3nc2[
    CH](O)c4ccncc4)c1; Cc1ccc(C)c(Cn2c3ccccc
    3nc2[C@@H](O)c4ccncc4)c1    		 (S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
    13277 A6Z 3 C12 H15 Cl N3 InChI=1S/C12H14ClN3/c13-1
    1-2-1-3-12(10-11)16-8-6-1
    5(5-4-14)7-9-16/h1-3,10H,
    5-9H2/p+1;
    BIGOTGAMVFQWPQ-UHFFFAOYSA-O    		 c1cc(cc(c1)Cl)N2CC[NH+](CC2)CC#N; Clc1cc
    cc(c1)N2CC[NH+](CC2)CC#N    		 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile
    13278 A70
    ZINC000024716628    		 2 C42 H70 N6 O5 InChI=1S/C42H70N6O5/c1-6-
    8-20-36(40(51)44-35(28-32
    -16-12-10-13-17-32)38(49)
    30-34(31(3)4)39(50)43-21-
    9-7-2)47-26-27-48(42(53)4
    6-24-22-45(5)23-25-46)37(
    41(47)52)29-33-18-14-11-1
    5-19-33/h11,14-15,18-19,3
    1-32,34-38,49H,6-10,12-13
    ,16-17,20-30H2,1-5H3,(H,4
    3,50)(H,44,51)/t34-,35-,3
    6-,37+,38-/m0/s1;
    NGCGSAFHWCZMPV-AKHKZFQHSA-N    		 O=C(N1CCN(C)CC1)N3C(C(=O)N(C(C(=O)NC(CC2
    CCCCC2)C(O)CC(C(=O)NCCCC)C(C)C)CCCC)CC3)
    Cc4ccccc4; CCCCNC(=O)[C@@H](C[C@H](O)[C@
    H](CC1CCCCC1)NC(=O)[C@H](CCCC)N2CCN([C@H
    ](Cc3ccccc3)C2=O)C(=O)N4CCN(C)CC4)C(C)C;
    CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H]
    (C[C@@H](C(C)C)C(=O)NCCCC)O)N2CCN([C@@H]
    (C2=O)Cc3ccccc3)C(=O)N4CCN(CC4)C; CCCCNC
    (=O)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[C
    H](CCCC)N2CCN([CH](Cc3ccccc3)C2=O)C(=O)N
    4CCN(C)CC4)C(C)C; CCCCC(C(=O)NC(CC1CCCCC
    1)C(CC(C(C)C)C(=O)NCCCC)O)N2CCN(C(C2=O)C
    c3ccccc3)C(=O)N4CCN(CC4)C    		 N-ethyl-N-[(4-methylpiperazin-1-yl)carbonyl]-D-phenylalanyl-N-[(1S,2S,4R)-4-(butylcarbamoyl)-1-(cyclohexylmethyl)-2-hyd roxy-5-methylhexyl]-L-norleucinamide;
    A70450
    13279 A71 0 C6 H25 N5 Pt InChI=1S/C6H16N2.3H3N.Pt/
    c7-5-3-1-2-4-6-8;;;;/h1-8
    H2;3*1H3;;
    NPOLTTDVOLLEFB-UHFFFAOYSA-N    		 C(CCC[NH2][Pt]([NH3])([NH3])[NH3])CCN; N
    .N.N.[Pt].NCCCCCCN    		 (6-AMINOHEXYLAMINE)(TRIAMMINE) PLATINUM(II) COMPLEX
    13280 A72 0 C12 H36 N4 Pt InChI=1S/2C6H15N.2H3N.Pt/
    c2*1-2-3-4-5-6-7;;;/h2*2-
    7H2,1H3;2*1H3;;
    NUTMYZMYJGWOSL-UHFFFAOYSA-N    		 CCCCCC[NH2][Pt]([NH3])([NH3])[NH2]CCCCCC
    ; N.N.[Pt].CCCCCCN.CCCCCCN    		 TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLATINUM(II) COMPLEX
    13281 A73
    CHEMBL294099
    ZINC000000173746    		 2 C15 H9 Br O2 InChI=1S/C15H9BrO2/c16-11
    -7-5-10(6-8-11)15-9-13(17
    )12-3-1-2-4-14(12)18-15/h
    1-9H;
    URZUAHXELZUWFE-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)Br; Brc
    1ccc(cc1)C2=CC(=O)c3ccccc3O2; Brc3ccc(C=
    2Oc1ccccc1C(=O)C=2)cc3    		 2-(4-bromophenyl)-4H-chromen-4-one
    13282 A74
    CHEMBL1230742
    DB07321
    ZINC000038233025    		 6 C20 H15 Cl2 N3 O5 S InChI=1S/C20H15Cl2N3O5S/c
    1-28-13-8-14(11-3-6-18(29
    -2)23-10-11)19-16(9-13)24
    -20(30-19)25-31(26,27)17-
    7-12(21)4-5-15(17)22/h3-1
    0H,1-2H3,(H,24,25);
    KOKQLKWXOFRTHE-UHFFFAOYSA-N    		 COc1ccc(cn1)c2cc(cc3c2oc(n3)NS(=O)(=O)c4
    cc(ccc4Cl)Cl)OC; Clc1cc(c(Cl)cc1)S(=O)(=
    O)Nc2nc3cc(OC)cc(c3o2)c4ccc(OC)nc4; COc1
    cc2nc(N[S](=O)(=O)c3cc(Cl)ccc3Cl)oc2c(c1
    )c4ccc(OC)nc4    		 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE
    13283 A75
    CHEMBL380394
    DB07322
    ZINC000014964415    		 1 C17 H17 N O4 S InChI=1S/C17H17NO4S/c19-1
    7(20)16-14-9-5-4-6-12(14)
    10-11-15(16)18-23(21,22)1
    3-7-2-1-3-8-13/h1-3,7-8,1
    0-11,18H,4-6,9H2,(H,19,20
    );
    RRXVUYHFDBLTEL-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCC
    C3; OC(=O)c1c2CCCCc2ccc1N[S](=O)(=O)c3cc
    ccc3; O=S(=O)(c1ccccc1)Nc2ccc3c(c2C(=O)O
    )CCCC3    		 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID
    13284 A76
    CHEMBL43294
    ZINC000095541462    		 2 C44 H58 N8 O6 InChI=1S/C44H58N8O6/c1-29
    (2)37(49-43(57)51(5)27-33
    -21-13-15-23-45-33)41(55)
    47-35(25-31-17-9-7-10-18-
    31)39(53)40(54)36(26-32-1
    9-11-8-12-20-32)48-42(56)
    38(30(3)4)50-44(58)52(6)2
    8-34-22-14-16-24-46-34/h7
    -24,29-30,35-40,53-54H,25
    -28H2,1-6H3,(H,47,55)(H,4
    8,56)(H,49,57)(H,50,58)/t
    35-,36-,37-,38-,39+,40+/m
    0/s1;
    QPVWMQXBTCSLCB-RRUVMKMCSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]
    ([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)
    C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4c
    cccn4; O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2c
    cccc2)C(O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncc
    cc3)C(C)C)Cc4ccccc4)C(C)C; CC(C)C(C(=O)N
    C(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)
    C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4c
    cccn4; CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(
    =O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C
    @H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4
    ccccn4)C(C)C; CC(C)[CH](NC(=O)N(C)Cc1ccc
    cn1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[
    CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C)Cc4cc
    ccn4)C(C)C    		 N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    13285 A77
    CHEMBL73050
    ZINC000085548251    		 4 C44 H58 N8 O6 InChI=1S/C44H58N8O6/c1-29
    (2)37(49-43(57)51(5)27-33
    -21-13-15-23-45-33)41(55)
    47-35(25-31-17-9-7-10-18-
    31)39(53)40(54)36(26-32-1
    9-11-8-12-20-32)48-42(56)
    38(30(3)4)50-44(58)52(6)2
    8-34-22-14-16-24-46-34/h7
    -24,29-30,35-40,53-54H,25
    -28H2,1-6H3,(H,47,55)(H,4
    8,56)(H,49,57)(H,50,58)/t
    35-,36-,37-,38-,39-,40+/m
    0/s1;
    QPVWMQXBTCSLCB-BYAJYZPISA-N    		 O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C
    (O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C
    )C)Cc4ccccc4)C(C)C; CC(C)C(C(=O)NC(Cc1cc
    ccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O
    )N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4;
    CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@
    @H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H](Cc3c
    cccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C
    (C)C; CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O
    )N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3c
    cccc3)NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C
    )C; CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[
    C@@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H]
    (C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C
    )Cc4ccccn4    		 N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    13286 A78 2 C44 H60 N8 O5 InChI=1S/C44H58N8O5/c1-30
    (2)39(49-43(56)51(5)28-34
    -21-13-15-23-45-34)41(54)
    47-36(25-32-17-9-7-10-18-
    32)27-38(53)37(26-33-19-1
    1-8-12-20-33)48-42(55)40(
    31(3)4)50-44(57)52(6)29-3
    5-22-14-16-24-46-35/h7-24
    ,30-31,36-40,53H,25-29H2,
    1-6H3,(H,47,54)(H,48,55)(
    H,49,56)(H,50,57)/p+2/t36
    -,37-,38-,39-,40-/m0/s1;
    KTXGTJRUYOGULA-HECCNADXSA-P    		 CC(C)[CH](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N
    [CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](N
    C(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4;
    CC(C)[C@H](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)
    N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C
    @@H](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4cc
    ccc4; CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2c
    cccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3cccc[nH
    +]3)O)NC(=O)N(C)Cc4cccc[nH+]4; O=C(N(Cc1
    [nH+]cccc1)C)NC(C(=O)NC(Cc2ccccc2)CC(O)C
    (NC(=O)C(NC(=O)N(C)Cc3[nH+]cccc3)C(C)C)C
    c4ccccc4)C(C)C; CC(C)[C@@H](C(=O)N[C@@H]
    (Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O
    )[C@H](C(C)C)NC(=O)N(C)Cc3cccc[nH+]3)O)N
    C(=O)N(C)Cc4cccc[nH+]4    		 N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    13287 A79
    CHEMBL406493
    ZINC000095546435    		 3 C44 H58 N8 O6 InChI=1S/C44H58N8O6/c1-29
    (2)37(49-43(57)51(5)27-33
    -21-13-15-23-45-33)41(55)
    47-35(25-31-17-9-7-10-18-
    31)39(53)40(54)36(26-32-1
    9-11-8-12-20-32)48-42(56)
    38(30(3)4)50-44(58)52(6)2
    8-34-22-14-16-24-46-34/h7
    -24,29-30,35-40,53-54H,25
    -28H2,1-6H3,(H,47,55)(H,4
    8,56)(H,49,57)(H,50,58)/t
    35-,36-,37-,38-,39-,40-/m
    0/s1;
    QPVWMQXBTCSLCB-UNHORJANSA-N    		 O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C
    (O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C
    )C)Cc4ccccc4)C(C)C; CC(C)C(C(=O)NC(Cc1cc
    ccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O
    )N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4;
    CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH]
    (Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)
    NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C; CC
    (C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](
    [C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)
    NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccc
    cn4; CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O
    )N[C@@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H
    ](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4cc
    ccn4)C(C)C    		 N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    13288 A7A 3 C26 H25 N5 O InChI=1S/C26H25N5O/c1-17-
    4-5-18(2)21(12-17)16-31-2
    4-13-20(22-14-28-30(3)15-
    22)6-7-23(24)29-26(31)25(
    32)19-8-10-27-11-9-19/h4-
    15,25,32H,16H2,1-3H3/t25-
    /m1/s1;
    RZGFWGNCSYUEPR-RUZDIDTESA-N    		 Cc1ccc(c(c1)Cn2c3cc(ccc3nc2[C@@H](c4ccnc
    c4)O)c5cnn(c5)C)C; Cn1cc(cn1)c2ccc3nc([C
    @H](O)c4ccncc4)n(Cc5cc(C)ccc5C)c3c2; Cn1
    cc(cn1)c2ccc3nc([CH](O)c4ccncc4)n(Cc5cc(
    C)ccc5C)c3c2; Cc1ccc(c(c1)Cn2c3cc(ccc3nc
    2C(c4ccncc4)O)c5cnn(c5)C)C; OC(c1n(c2c(n
    1)ccc(c2)c3cnn(c3)C)Cc4c(ccc(c4)C)C)c5cc
    ncc5    		 (R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
    13289 A7B
    CHEMBL453417
    ZINC000016284037    		 3 C11 H11 N O2 InChI=1S/C11H11NO2/c1-7-6
    -10(13)12-11-8(7)4-3-5-9(
    11)14-2/h3-6H,1-2H3,(H,12
    ,13);
    WHZDFFGNQINQSU-UHFFFAOYSA-N    		 CC1=CC(=O)Nc2c1cccc2OC; COc1cccc2C(=CC(=
    O)Nc12)C; O=C2C=C(c1c(c(OC)ccc1)N2)C    		 8-methoxy-4-methylquinolin-2(1H)-one
    13290 A7C 0 C18 H20 Br N8 O7 P InChI=1S/C18H20BrN8O7P/c1
    9-8-1-3-9(4-2-8)26-5-10(2
    3-25-26)13-12-16(20)21-7-
    22-17(12)27(24-13)18-15(2
    9)14(28)11(34-18)6-33-35(
    30,31)32/h1-5,7,11,14-15,
    18,28-32,35H,6H2,(H2,20,2
    1,22)/t11-,14-,15-,18-/m1
    /s1;
    KXENPULOVKGSQX-XKLVTHTNSA-N    		 c1cc(ccc1n2cc(nn2)c3c4c(ncnc4n(n3)[C@H]5
    [C@@H]([C@@H]([C@H](O5)COP(O)(O)O)O)O)N)
    Br; Nc1ncnc2n(nc(c3cn(nn3)c4ccc(Br)cc4)c
    12)[CH]5O[CH](CO[PH](O)(O)O)[CH](O)[CH]5
    O; Nc1ncnc2n(nc(c3cn(nn3)c4ccc(Br)cc4)c1
    2)[C@@H]5O[C@H](CO[PH](O)(O)O)[C@@H](O)[
    C@H]5O; C5(n4c1ncnc(c1c(c2nnn(c2)c3ccc(c
    c3)Br)n4)N)OC(C(C5O)O)COP(O)(O)O; c1cc(c
    cc1n2cc(nn2)c3c4c(ncnc4n(n3)C5C(C(C(O5)C
    OP(O)(O)O)O)O)N)Br    		 3-[1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]-1-[5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    13291 A7D
    ZINC000058650501    		 2 C14 H21 N5 O5 S InChI=1S/C14H21N5O5S/c15-
    12-9-13(17-5-16-12)19(6-1
    8-9)14-11(23)10(22)8(24-1
    4)4-25-2-1-7(21)3-20/h5-8
    ,10-11,14,20-23H,1-4H2,(H
    2,15,16,17)/t7-,8-,10-,11
    -,14-/m1/s1;
    QSBLNOGMFRGVGL-BAYCTPFLSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@@H]
    (O)CO)[C@@H](O)[C@H]3O; Nc1ncnc2n(cnc12)
    [CH]3O[CH](CSCC[CH](O)CO)[CH](O)[CH]3O;
    c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(CO)O)
    O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C
    @@H]([C@H](O3)CSCC[C@H](CO)O)O)O)N; n2c1
    c(ncnc1n(c2)C3OC(C(O)C3O)CSCCC(O)CO)N    		 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine
    13292 A7E
    ZINC000098208635    		 0 C12 H14 N5 O7 P InChI=1S/C12H14N5O7P/c1-2
    -5-7-10(13)14-4-15-11(7)1
    7(16-5)12-9(19)8(18)6(24-
    12)3-23-25(20,21)22/h1,4,
    6,8-9,12,18-19H,3H2,(H2,1
    3,14,15)(H2,20,21,22)/t6-
    ,8-,9-,12-/m1/s1;
    HCACDNLXBUUHEH-WOUKDFQISA-N    		 C#Cc1c2c(ncnc2n(n1)[C@H]3[C@@H]([C@@H]([
    C@H](O3)COP(=O)(O)O)O)O)N; C#Cc1c2c(ncnc
    2n(n1)C3C(C(C(O3)COP(=O)(O)O)O)O)N; O=P(
    O)(O)OCC3OC(n2nc(C#C)c1c(ncnc12)N)C(O)C3
    O; Nc1ncnc2n(nc(C#C)c12)[C@@H]3O[C@H](CO
    [P](O)(O)=O)[C@@H](O)[C@H]3O; Nc1ncnc2n(
    nc(C#C)c12)[CH]3O[CH](CO[P](O)(O)=O)[CH]
    (O)[CH]3O    		 3-ethynyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
    8-aza-7-deaza-7-ethynyl Adenosine
    13293 A7F 8 C20 H11 N3 O2 InChI=1S/C20H11N3O2/c24-1
    9-15-13-9-5-1-3-7-11(9)21
    -17(13)18-14(16(15)20(25)
    23-19)10-6-2-4-8-12(10)22
    -18/h1-8,21-22H,(H,23,24,
    25);
    KAJXOWFGKYKMMZ-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2
    )C(=O)NC4=O; O=C1NC(=O)c2c1c3c([nH]c4ccc
    cc34)c5[nH]c6ccccc6c25; O=C1NC(=O)c2c3c4
    ccccc4[NH]c3c3[NH]c4ccccc4c3c21    		 Arcyriaflavin A;
    12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
    13294 A7G 6 C25 H25 F2 N5 O InChI=1S/C25H25F2N5O/c1-1
    7-30-21-8-6-18(19-7-9-24(
    29-15-19)31-12-10-28-11-1
    3-31)14-22(21)32(17)16-20
    -4-2-3-5-23(20)33-25(26)2
    7/h2-9,14-15,25,28H,10-13
    ,16H2,1H3;
    LRHACCJNWLLTDS-UHFFFAOYSA-N    		 FC(F)Oc1ccccc1Cn5c4cc(c2ccc(nc2)N3CCNCC3
    )ccc4nc5C; Cc1nc2ccc(cc2n1Cc3ccccc3OC(F)
    F)c4ccc(nc4)N5CCNCC5    		 1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole
    13295 A7H
    ZINC000000298393    		 1 C10 H11 N O S InChI=1S/C10H11NOS/c1-3-1
    2-8-4-5-9-10(6-8)13-7(2)1
    1-9/h4-6H,3H2,1-2H3;
    PKRZJVQWLOOWHD-UHFFFAOYSA-N    		 CCOc1ccc2c(c1)sc(n2)C; CCOc1ccc2nc(C)sc2
    c1    		 6-ethoxy-2-methyl-1,3-benzothiazole
    13296 A7I
    CHEMBL5291366
    ZINC000095921012    		 1 C15 H24 Cl N3 O3 S2 InChI=1S/C15H24ClN3O3S2/c
    1-11(2)19-8-5-12(6-9-19)1
    8-24(21,22)10-7-17-15(20)
    13-3-4-14(16)23-13/h3-4,1
    1-12,18H,5-10H2,1-2H3,(H,
    17,20);
    XIOBNAKYNXSFFO-UHFFFAOYSA-N    		 CC(C)N1CCC(CC1)NS(=O)(=O)CCNC(=O)c2ccc(s
    2)Cl; CC(C)N1CCC(CC1)N[S](=O)(=O)CCNC(=O
    )c2sc(Cl)cc2; O=C(NCCS(=O)(=O)NC1CCN(C(C
    )C)CC1)c2sc(Cl)cc2    		 5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-PIPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE
    13297 A7K 3 C13 H21 N2 O InChI=1S/C13H20N2O/c14-9-
    12-3-1-2-4-13(12)15-7-5-1
    1(10-16)6-8-15/h1-4,11,16
    H,5-10,14H2/p+1;
    KXPYQPKQXZWYGM-UHFFFAOYSA-O    		 c1ccc(c(c1)C[NH3+])N2CCC(CC2)CO; [NH3+]C
    c1ccccc1N2CCC(CO)CC2    		 [2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylazanium
    13298 A7L 1 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c1-2
    -11-10(16)13-12-6-7-5-8(1
    4)3-4-9(7)15/h3-6,14-15H,
    2H2,1H3,(H2,11,13,16)/b12
    -6+;
    HCOXBSXZYFWFSP-WUXMJOGZSA-N    		 CCNC(=S)NN=Cc1cc(ccc1O)O; CCNC(=S)N/N=C/
    c1cc(O)ccc1O; CCNC(=S)N/N=C/c1cc(ccc1O)O
    ; CCNC(=S)NN=Cc1cc(O)ccc1O    		 N-(2,5-dihydroxybenzylidene)-thiosemicarbazone;
    1-[(E)-[2,5-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
    13299 A7M
    CHEMBL1477600
    ZINC000000572604    		 3 C17 H18 N2 O InChI=1S/C17H18N2O/c1-12-
    7-8-13(2)14(9-12)10-19-16
    -6-4-3-5-15(16)18-17(19)1
    1-20/h3-9,20H,10-11H2,1-2
    H3;
    RZRPPZWEPMDGEI-UHFFFAOYSA-N    		 Cc1ccc(C)c(Cn2c(CO)nc3ccccc23)c1; c3(Cn1
    c(CO)nc2ccccc12)cc(C)ccc3C; Cc1ccc(c(c1)
    Cn2c3ccccc3nc2CO)C    		 {1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol
    13300 A7N
    ZINC000000295638    		 4 C10 H15 N O InChI=1S/C10H15NO/c1-3-12
    -10-6-4-9(5-7-10)8(2)11/h
    4-8H,3,11H2,1-2H3/t8-/m1/
    s1;
    LQISONQSSGPXMA-MRVPVSSYSA-N    		 CCOc1ccc(cc1)[CH](C)N; CCOc1ccc(cc1)C(C)
    N; CCOc1ccc(cc1)[C@@H](C)N    		 (1~{R})-1-(4-ethoxyphenyl)ethanamine
    13301 A7O
    CHEMBL4474690    		 1 C30 H34 N2 O6 InChI=1S/C30H34N2O6/c1-36
    -29-13-24(8-9-28(29)38-18
    -20-2-4-22(5-3-20)23-6-7-
    23)25-14-32(15-25)30(35)2
    7-12-21(10-11-31-27)17-37
    -19-26(34)16-33/h2-5,8-13
    ,23,25-26,33-34H,6-7,14-1
    9H2,1H3/t26-/m0/s1;
    LTTJGQBDGMNWHJ-SANMLTNESA-N    		 c1(ccnc(c1)C(N2CC(C2)c3cc(OC)c(cc3)OCc5c
    cc(C4CC4)cc5)=O)COCC(O)CO; COc1cc(ccc1OC
    c2ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[C@
    @H](O)CO)ccn5; COc1cc(ccc1OCc2ccc(cc2)C3
    CC3)C4CN(C4)C(=O)c5cc(ccn5)COC[C@H](CO)O
    ; COc1cc(ccc1OCc2ccc(cc2)C3CC3)C4CN(C4)C
    (=O)c5cc(ccn5)COCC(CO)O; COc1cc(ccc1OCc2
    ccc(cc2)C3CC3)C4CN(C4)C(=O)c5cc(COC[CH](
    O)CO)ccn5    		 (3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
    13302 A7Q
    ZINC000000158921    		 1 C12 H11 N O2 InChI=1S/C12H11NO2/c14-9-
    10-6-7-12(13-8-10)15-11-4
    -2-1-3-5-11/h1-8,14H,9H2;
    ZAKRVFYNLKKPOF-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cn2)CO; OCc1ccc(Oc2cccc
    c2)nc1    		 (6-phenoxypyridin-3-yl)methanol
    13303 A7R 8 C20 H28 N5 O15 P2 InChI=1S/C20H27N5O15P2/c2
    1-12-3-5-25(20(31)23-12)1
    9-16(29)14(27)11(39-19)8-
    37-42(34,35)40-41(32,33)3
    6-7-10-13(26)15(28)18(38-
    10)24-4-1-2-9(6-24)17(22)
    30/h1-6,10-11,13-16,18-19
    ,26-29H,7-8H2,(H5-,21,22,
    23,30,31,32,33,34,35)/p+1
    /t10-,11-,13+,14+,15+,16+
    ,18-,19-/m0/s1;
    CRWNYXSXULHVKY-JKHXZYGESA-O    		 c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O
    )(O)OCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O)O)O
    )C(=O)N; NC(=O)c1ccc[n+](c1)[C@H]2O[C@@H
    ](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]3O[C@@H
    ]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N)[C@@H
    ](O)[C@H]2O; NC(=O)c1ccc[n+](c1)[CH]2O[C
    H](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([
    CH](O)[CH]3O)N4C=CC(=NC4=O)N)[CH](O)[CH]
    2O; c1cc(c[n+](c1)[C@@H]2[C@@H]([C@@H]([
    C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@H
    ]([C@H]([C@H](O3)N4C=CC(=NC4=O)N)O)O)O)O
    )C(=O)N    		 [[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
    13304 A7S 1 C20 H23 F N2 O3 S InChI=1S/C20H23FN2O3S/c1-
    3-10-23-19-8-7-17(12-16(1
    9)6-9-20(23)24)22-27(25,2
    6)13-15-5-4-14(2)18(21)11
    -15/h4-5,7-8,11-12,22H,3,
    6,9-10,13H2,1-2H3;
    FXANTWUOZJIPKO-UHFFFAOYSA-N    		 CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3ccc(c(
    c3)F)C; c1(cc(F)c(C)cc1)CS(Nc3cc2CCC(N(C
    CC)c2cc3)=O)(=O)=O; CCCN1C(=O)CCc2cc(N[S
    ](=O)(=O)Cc3ccc(C)c(F)c3)ccc12    		 1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide;
    AMF1beta
    13305 A7T
    CHEMBL1230745    		 2 C35 H39 Cl2 N3 O3 InChI=1S/C35H39Cl2N3O3/c1
    -21-15-30(36)34(31(37)16-
    21)43-14-13-42-28-11-7-24
    (8-12-28)29-17-26-18-38-1
    9-32(39-26)33(29)35(41)40
    (27-9-10-27)20-25-6-4-5-2
    2(2)23(25)3/h4-8,11-12,15
    -16,26-27,32,38-39H,9-10,
    13-14,17-20H2,1-3H3/t26-,
    32-/m1/s1;
    VKBBVOVNGWGZCA-HVIPQOSHSA-N    		 Cc1cccc(c1C)CN(C2CC2)C(=O)C3=C(C[C@@H]4C
    NC[C@H]3N4)c5ccc(cc5)OCCOc6c(cc(cc6Cl)C)
    Cl; Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([CH]4C
    NC[CH](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)
    c(Cl)c1; Clc6cc(cc(Cl)c6OCCOc5ccc(C3=C(C
    (=O)N(C1CC1)Cc2cccc(c2C)C)C4NC(C3)CNC4)c
    c5)C; Cc1cccc(c1C)CN(C2CC2)C(=O)C3=C(CC4
    CNCC3N4)c5ccc(cc5)OCCOc6c(cc(cc6Cl)C)Cl;
    Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([C@H]4CNC
    [C@@H](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)
    c(Cl)c1    		 (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
    13306 A7V 3 C25 H47 Cl N3 O8 P InChI=1S/C25H47ClN3O8P/c1
    -4-5-6-7-8-9-10-11-12-13-
    20(26)18-22(31)28-17-16-2
    7-21(30)14-15-29-24(33)23
    (32)25(2,3)19-37-38(34,35
    )36/h18,23,32H,4-17,19H2,
    1-3H3,(H,27,30)(H,28,31)(
    H,29,33)(H2,34,35,36)/b20
    -18-/t23-/m0/s1;
    AFBUYZJEABFPSA-LQAKIXKWSA-N    		 CCCCCCCCCCCC(=CC(=O)NCCNC(=O)CCNC(=O)[C@
    @H](C(C)(C)COP(=O)(O)O)O)Cl; O=P(O)(O)OC
    C(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)/C=C(\C
    l)CCCCCCCCCCC; CCCCCCCCCCCC(Cl)=CC(=O)NC
    CNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)
    =O; CCCCCCCCCCCC(=CC(=O)NCCNC(=O)CCNC(=O
    )C(C(C)(C)COP(=O)(O)O)O)Cl; CCCCCCCCCCC\
    C(Cl)=C\C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(
    C)(C)CO[P](O)(O)=O    		 N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
    13307 A7W
    ZINC000090193149    		 1 C9 H8 N2 O InChI=1S/C9H8N2O/c10-8-3-
    1-2-6-4-7(12)5-11-9(6)8/h
    1-5,12H,10H2;
    GLVURCUKRZAGQN-UHFFFAOYSA-N    		 c1cc2cc(cnc2c(c1)N)O; Nc1cccc2cc(O)cnc12 8-AMINO-3-QUINOLINOL
    13308 A7X 1 C17 H14 N2 O3 InChI=1S/C17H14N2O3/c1-19
    -15-9-12(18)6-7-13(15)14(
    16(19)20)8-10-2-4-11(5-3-
    10)17(21)22/h2-9H,18H2,1H
    3,(H,21,22)/b14-8+;
    HPSKLFWGMXKJLX-RIYZIHGNSA-N    		 CN1C(=O)/C(=C/c2ccc(cc2)C(O)=O)c3ccc(N)c
    c13; CN1c2cc(ccc2C(=Cc3ccc(cc3)C(=O)O)C1
    =O)N; CN1c2cc(ccc2/C(=C\c3ccc(cc3)C(=O)O
    )/C1=O)N; CN1C(=O)C(=Cc2ccc(cc2)C(O)=O)c
    3ccc(N)cc13    		 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid;
    (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid
    13309 A7Y
    CHEMBL4083340    		 2 C29 H28 Cl N3 O2 InChI=1S/C29H28ClN3O2/c1-
    32(23-14-15-33(19-23)18-2
    0-10-12-22(30)13-11-20)29
    (34)26-17-28(21-6-5-7-24(
    16-21)35-2)31-27-9-4-3-8-
    25(26)27/h3-13,16-17,23H,
    14-15,18-19H2,1-2H3/t23-/
    m1/s1;
    UPCGOPZWVBKZPL-HSZRJFAPSA-N    		 c5(ccc(CN1CC(CC1)N(C)C(c4c2ccccc2nc(c3cc
    (ccc3)OC)c4)=O)cc5)Cl; CN(C1CCN(C1)Cc2cc
    c(cc2)Cl)C(=O)c3cc(nc4c3cccc4)c5cccc(c5)
    OC; COc1cccc(c1)c2cc(C(=O)N(C)[CH]3CCN(C
    3)Cc4ccc(Cl)cc4)c5ccccc5n2; CN([C@@H]1CC
    N(C1)Cc2ccc(cc2)Cl)C(=O)c3cc(nc4c3cccc4)
    c5cccc(c5)OC; COc1cccc(c1)c2cc(C(=O)N(C)
    [C@@H]3CCN(C3)Cc4ccc(Cl)cc4)c5ccccc5n2    		 N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
    13310 A7Z 6 C19 H15 F N2 O4 S InChI=1S/C19H15FN2O4S/c1-
    3-11-22-13-21-18(15-5-4-6
    -17(12-15)25-2)19(22)14-7
    -9-16(10-8-14)26-27(20,23
    )24/h1,4-10,12-13H,11H2,2
    H3;
    UQAHOPRAUGLTTO-UHFFFAOYSA-N    		 S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc
    (ccc3)OC; COc1cccc(c1)c2ncn(CC#C)c2c3ccc
    (O[S](F)(=O)=O)cc3; COc1cccc(c1)c2c(n(cn
    2)CC#C)c3ccc(cc3)OS(=O)(=O)F    		 4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
    13311 A80
    CHEMBL25202
    DB04942
    ZINC000000538415    		 2 C22 H25 N O3 InChI=1S/C22H25NO3/c1-21(
    2)11-12-22(3,4)18-13-16(9
    -10-17(18)21)23-19(24)14-
    5-7-15(8-6-14)20(25)26/h5
    -10,13H,11-12H2,1-4H3,(H,
    23,24)(H,25,26);
    MUTNCGKQJGXKEM-UHFFFAOYSA-N    		 CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)
    =O)ccc12; CC1(CCC(c2c1ccc(c2)NC(=O)c3ccc
    (cc3)C(=O)O)(C)C)C; O=C(O)c1ccc(cc1)C(=O
    )Nc2ccc3c(c2)C(CCC3(C)C)(C)C    		 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid
    13312 A81
    ZINC000003178361    		 20 C15 H7 Br2 N9 O4 InChI=1S/C15H7Br2N9O4/c16
    -7-12-18-1-5(3-24(12)22-1
    4(7)27)9-11(26(29)30)10(2
    1-20-9)6-2-19-13-8(17)15(
    28)23-25(13)4-6/h1-4H,(H,
    20,21)(H,22,27)(H,23,28);
    ZXUYYFPIPVTPJS-UHFFFAOYSA-N    		 C1=C(C=NC2=C(C(=O)NN21)Br)c3c(c(n[nH]3)C
    4=CN5C(=C(C(=O)N5)Br)N=C4)[N+](=O)[O-];
    C2=NC1=C(C(NN1C=C2c5c([N+]([O-])=O)c(C=3
    C=NC=4N(C=3)NC(C=4Br)=O)nn5)=O)Br; [O-][
    N+](=O)c1c([nH]nc1C2=CN3NC(=O)C(=C3N=C2)
    Br)C4=CN5NC(=O)C(=C5N=C4)Br    		 6,6'-(4-nitro-1H-pyrazole-3,5-diyl)bis(3-bromopyrazolo[1,5-a]pyrimidin-2(1H)-one)
    13313 A82
    CHEMBL2165191
    DB14980
    ZINC000038628584    		 2 C22 H24 N4 O4 InChI=1S/C22H24N4O4/c1-14
    -11-17(15(2)23-18-6-4-3-5
    -16(18)22(28)29)21-24-19(
    12-20(27)26(21)13-14)25-7
    -9-30-10-8-25/h3-6,11-13,
    15,23H,7-10H2,1-2H3,(H,28
    ,29)/t15-/m1/s1;
    IRTDIKMSKMREGO-OAHLLOKOSA-N    		 C[CH](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C=C
    (N=C23)N4CCOCC4)C; CC1=CN2C(=O)C=C(N=C2C
    (=C1)[C@@H](C)Nc3ccccc3C(=O)O)N4CCOCC4;
    C[C@@H](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C
    =C(N=C23)N4CCOCC4)C; CC1=CN2C(=O)C=C(N=C
    2C(=C1)C(C)Nc3ccccc3C(=O)O)N4CCOCC4; O=C
    (O)c1ccccc1NC(C=4C3=NC(N2CCOCC2)=CC(=O)N
    3C=C(C=4)C)C    		 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
    13314 A83
    CHEMBL1230747
    ZINC000024719581    		 1 C37 H48 N6 O7 S InChI=1S/C37H48N6O7S/c1-2
    6(2)23-42(51(47,48)32-18-
    16-31(49-6)17-19-32)25-34
    (44)33(20-27-10-8-7-9-11-
    27)43-24-30(40-41-43)22-3
    8-35(45)29-14-12-28(13-15
    -29)21-39-36(46)50-37(3,4
    )5/h7-19,24,26,33-34,44H,
    20-23,25H2,1-6H3,(H,38,45
    )(H,39,46)/t33-,34+/m0/s1;
    XWYIBXKLXLXYMK-SZAHLOSFSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)n2cc(nn2)
    CNC(=O)c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O
    )(=O)c4ccc(cc4)OC; COc1ccc(cc1)[S](=O)(=
    O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n3c
    c(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3;
    CC(C)CN(CC(C(Cc1ccccc1)n2cc(nn2)CNC(=O)
    c3ccc(cc3)CNC(=O)OC(C)(C)C)O)S(=O)(=O)c4
    ccc(cc4)OC; O=C(OC(C)(C)C)NCc1ccc(cc1)C(
    =O)NCc2nnn(c2)C(C(O)CN(CC(C)C)S(=O)(=O)c
    3ccc(OC)cc3)Cc4ccccc4; COc1ccc(cc1)[S](=
    O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)n3
    cc(CNC(=O)c4ccc(CNC(=O)OC(C)(C)C)cc4)nn3    		 TERT-BUTYL 4-[({[1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL}AMINO)CARBONYL]BENZYLCARBAMATE
    13315 A84
    DB07323
    ZINC000014964902    		 1 C22 H25 F N2 O4 S InChI=1S/C22H25FN2O4S/c1-
    25(2)13-5-7-16-14-17(23)1
    0-12-20(16)30(28,29)24-19
    -11-9-15-6-3-4-8-18(15)21
    (19)22(26)27/h5,7,9-12,14
    ,24H,3-4,6,8,13H2,1-2H3,(
    H,26,27)/b7-5-;
    CTZLIARLNXSXGL-ALCCZGGFSA-N    		 CN(C)CC=Cc1cc(F)ccc1[S](=O)(=O)Nc2ccc3CC
    CCc3c2C(O)=O; CN(C)C\C=C/c1cc(ccc1S(=O)(
    =O)Nc2ccc3c(c2C(=O)O)CCCC3)F; Fc1ccc(c(\
    C=C/CN(C)C)c1)S(=O)(=O)Nc2ccc3c(c2C(=O)O
    )CCCC3; CN(C)CC=Cc1cc(ccc1S(=O)(=O)Nc2cc
    c3c(c2C(=O)O)CCCC3)F; CN(C)C\C=C/c1cc(F)
    ccc1[S](=O)(=O)Nc2ccc3CCCCc3c2C(O)=O    		 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID
    13316 A85
    ZINC000098208636    		 2 C44 H56 F2 N8 O6 InChI=1S/C44H56F2N8O6/c1-
    29(2)37(51-41(57)53(5)27-
    33-21-13-15-23-47-33)39(5
    5)49-35(25-31-17-9-7-10-1
    8-31)43(45,46)44(59,60)36
    (26-32-19-11-8-12-20-32)5
    0-40(56)38(30(3)4)52-42(5
    8)54(6)28-34-22-14-16-24-
    48-34/h7-24,29-30,35-38,5
    9-60H,25-28H2,1-6H3,(H,49
    ,55)(H,50,56)(H,51,57)(H,
    52,58)/t35-,36-,37-,38-/m
    0/s1;
    CGJKKYBHEOTRNM-ZQWQDMLBSA-N    		 CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2
    )NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)(F)F)
    (O)O)NC(=O)N(C)Cc4ccccn4; CC(C)[C@H](NC(
    =O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)
    C(O)(O)C(F)(F)[C@H](Cc3ccccc3)NC(=O)[C@@
    H](NC(=O)N(C)Cc4ccccn4)C(C)C; O=C(N(Cc1n
    cccc1)C)NC(C(=O)NC(Cc2ccccc2)C(F)(F)C(O)
    (O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C)C
    c4ccccc4)C(C)C; CC(C)[C@@H](C(=O)N[C@@H]
    (Cc1ccccc1)C(C([C@H](Cc2ccccc2)NC(=O)[C@
    H](C(C)C)NC(=O)N(C)Cc3ccccn3)(F)F)(O)O)N
    C(=O)N(C)Cc4ccccn4; CC(C)[CH](NC(=O)N(C)
    Cc1ccccn1)C(=O)N[CH](Cc2ccccc2)C(O)(O)C(
    F)(F)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C
    )Cc4ccccn4)C(C)C    		 N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
    13317 A86
    DB15462    		 935 C42 H58 O6 InChI=1S/C42H58O6/c1-29(1
    8-14-19-31(3)22-23-37-38(
    6,7)26-35(47-33(5)43)27-4
    0(37,10)46)16-12-13-17-30
    (2)20-15-21-32(4)36(45)28
    -42-39(8,9)24-34(44)25-41
    (42,11)48-42/h12-22,34-35
    ,44,46H,24-28H2,1-11H3/b1
    3-12+,18-14+,20-15+,29-16
    +,30-17+,31-19+,32-21+/t2
    3-,34-,35-,40+,41+,42-/m0
    /s1;
    SJWWTRQNNRNTPU-XJUZQKKNSA-N    		 CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1
    (O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O
    )OC(=O)C)(C)C; C\C(=C/C=C/C=C(/C=C/C=C(\
    C)C(=O)CC12C(C)(CC(O)CC1(C)O2)C)C)[C@H]=
    C[C@H]=C([C@H]=C=C3\C(C)(C)CC(CC3(O)C)OC
    (=O)C)C; C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\
    C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)
    /C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)O
    C(=O)C)(C)O; CC(=O)O[CH]1CC(C)(C)[C](=[C
    ]=[CH]C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C
    (=O)C[C]23O[C]2(C)C[CH](O)CC3(C)C)[C](C)
    (O)C1; CC(=O)O[C@H]1CC(C)(C)[C](=[C@@]=[
    CH]C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C
    (/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(
    C)C)[C@](C)(O)C1    		 (3S,3'S,5R,5'R,6S,6'R,8'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,5',6,6',7,8-hexahydro-5,6-epoxy-beta,beta-caroten-3'- yl acetate;
    Fucoxanthin
    13318 A87
    CHEMBL5189102    		 1 C23 H36 N2 O InChI=1S/C23H36N2O/c1-2-3
    -14-25(15-12-19-8-6-4-5-7
    -9-19)16-13-20-18-24-23-1
    7-21(26)10-11-22(20)23/h1
    0-11,17-19,24,26H,2-9,12-
    16H2,1H3;
    KRICXPIAKQTZMM-UHFFFAOYSA-N    		 CCCCN(CCC1CCCCCC1)CCc2c[nH]c3cc(O)ccc23;
    CCCCN(CCc1c[nH]c2c1ccc(c2)O)CCC3CCCCCC3    		 3-[2-[butyl(2-cycloheptylethyl)amino]ethyl]-1~{H}-indol-6-ol
    13319 A88
    CHEMBL443030
    DB02804
    ZINC000003833857    		 2 C34 H37 N3 O6 InChI=1S/C34H37N3O6/c1-42
    -32-18-26(13-15-29(32)38)
    21-36-28(17-24-9-5-3-6-10
    -24)31(40)23-35(20-25-11-
    7-4-8-12-25)37(34(36)41)2
    2-27-14-16-30(39)33(19-27
    )43-2/h3-16,18-19,28,31,3
    8-40H,17,20-23H2,1-2H3/t2
    8-,31-/m1/s1;
    PMBZSBGCSQGJAQ-GRKNLSHJSA-N    		 O=C1N(C(C(O)CN(N1Cc2ccc(O)c(OC)c2)Cc3ccc
    cc3)Cc4ccccc4)Cc5ccc(O)c(OC)c5; COc1cc(c
    cc1O)CN2[C@@H]([C@@H](C[N@](N(C2=O)Cc3cc
    c(c(c3)OC)O)Cc4ccccc4)O)Cc5ccccc5; COc1c
    c(ccc1O)CN2C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)
    O)Cc4ccccc4)O)Cc5ccccc5; COc1cc(CN2[CH](
    Cc3ccccc3)[CH](O)CN(Cc4ccccc4)N(Cc5ccc(O
    )c(OC)c5)C2=O)ccc1O; COc1cc(CN2[C@H](Cc3
    ccccc3)[C@H](O)CN(Cc4ccccc4)N(Cc5ccc(O)c
    (OC)c5)C2=O)ccc1O    		 (5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE;
    A-98881
    13320 A89
    ZINC000150341868    		 1 C30 H31 Br F2 I N4 O7 P InChI=1S/C30H31BrF2IN4O7P
    /c1-17-14-20(9-12-23(17)3
    1)28(41)38-25(15-18-7-10-
    21(11-8-18)30(32,33)46(43
    ,44)45)29(42)37-24(26(35)
    39)6-3-13-36-27(40)19-4-2
    -5-22(34)16-19/h2,4-5,7-1
    2,14,16,24-25H,3,6,13,15H
    2,1H3,(H2,35,39)(H,36,40)
    (H,37,42)(H,38,41)(H2,43,
    44,45)/t24-,25-/m0/s1;
    PSWNGHKKMCDZPT-DQEYMECFSA-N    		 Brc3ccc(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=O)
    c1cccc(I)c1)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)
    cc3C; Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(c
    c2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCCNC(=
    O)c3cccc(c3)I)C(=O)N; Cc1cc(ccc1Br)C(=O)
    N[CH](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(=O
    )N[CH](CCCNC(=O)c3cccc(I)c3)C(N)=O; Cc1c
    c(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)
    [P](O)(O)=O)C(=O)N[C@@H](CCCNC(=O)c3cccc
    (I)c3)C(N)=O; Cc1cc(ccc1Br)C(=O)NC(Cc2cc
    c(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(CCCNC(=O)
    c3cccc(c3)I)C(=O)N    		 N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
    13321 A8A 1 C29 H28 O10 Se2 InChI=1S/C29H28O10Se2/c1-
    36-20-14-24-16(12-26(40-2
    4)18(30)4-6-28(32)33)10-2
    2(20)38-8-3-9-39-23-11-17
    -13-27(19(31)5-7-29(34)35
    )41-25(17)15-21(23)37-2/h
    10-15H,3-9H2,1-2H3,(H,32,
    33)(H,34,35);
    IYWSPLCFUFZLKK-UHFFFAOYSA-N    		 COc1cc2c(cc1OCCCOc3cc4cc([se]c4cc3OC)C(=
    O)CCC(=O)O)cc([se]2)C(=O)CCC(=O)O; COc1c
    c2[se]c(cc2cc1OCCCOc3cc4cc([se]c4cc3OC)C
    (=O)CCC(O)=O)C(=O)CCC(O)=O    		 4-[6-methoxy-5-[3-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzoselenophen-5-yl]oxy]propoxy]-1-benzoselenophen-2-yl]-4-oxidanylidene-butanoic acid
    13322 A8B
    CHEMBL1082738
    DB04616
    ZINC000012504439    		 1 C30 H36 N4 InChI=1S/C30H36N4/c1(3-11
    -20-31-27-19-22-32-26-16-
    8-5-13-23(26)27)2-4-12-21
    -33-30-24-14-6-9-17-28(24
    )34-29-18-10-7-15-25(29)3
    0/h5-6,8-9,13-14,16-17,19
    ,22H,1-4,7,10-12,15,18,20
    -21H2,(H,31,32)(H,33,34);
    UNVOAAWEEGAXTN-UHFFFAOYSA-N    		 n2c1c(cccc1)c(cc2)NCCCCCCCCNc3c5c(nc4c3C
    CCC4)cccc5; c1ccc2c(c1)c(ccn2)NCCCCCCCCN
    c3c4ccccc4nc5c3CCCC5; C(CCCCNc1c2CCCCc2n
    c3ccccc13)CCCNc4ccnc5ccccc45    		 N-QUINOLIN-4-YL-N'-(1,2,3,4-TETRAHYDROACRIDIN-9-YL)OCTANE-1,8-DIAMINE;
    TACRINE(8)-4-AMINOQUINOLINE
    13323 A8C
    CHEMBL116212
    ZINC000001531044    		 1 C4 H8 O2 S InChI=1S/C4H8O2S/c1-7-3-2
    -4(5)6/h2-3H2,1H3,(H,5,6);
    CAOMCZAIALVUPA-UHFFFAOYSA-N    		 CSCCC(O)=O; CSCCC(=O)O 3-(methylsulfanyl)propanoic acid
    13324 A8D
    ZINC000145670364    		 2 C11 H12 N2 O4 S InChI=1S/C11H12N2O4S/c1-1
    7-8-3-4-9-7(5-8)6-10(12-9
    )11(14)13-18(2,15)16/h3-6
    ,12H,1-2H3,(H,13,14);
    DXGOZIMONBKDBI-UHFFFAOYSA-N    		 COc1ccc2[nH]c(cc2c1)C(=O)N[S](C)(=O)=O;
    COc1ccc2nc(cc2c1)C(=O)NS(C)(=O)=O; COc1c
    cc2c(c1)cc([nH]2)C(=O)NS(=O)(=O)C    		 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide
    13325 A8E
    ZINC000002046242    		 0 C5 H8 Br N O2 InChI=1S/C5H8BrNO2/c1-3(6
    )2-4(7)5(8)9/h4H,1-2,7H2,
    (H,8,9)/t4-/m0/s1;
    YTCSGBSYHNQHFD-BYPYZUCNSA-N    		 Br\C(=C)CC(N)C(=O)O; N[C@@H](CC(Br)=C)C(
    O)=O; C=C(C[C@@H](C(=O)O)N)Br; C=C(CC(C(
    =O)O)N)Br; N[CH](CC(Br)=C)C(O)=O    		 (2S)-2-amino-4-bromopent-4-enoic acid
    13326 A8F
    ZINC000000038282    		 2 C19 H23 Cl N2 O InChI=1S/C19H23ClN2O/c1-1
    4-12-18(19(23)13-21-10-4-
    3-5-11-21)15(2)22(14)17-8
    -6-16(20)7-9-17/h6-9,12H,
    3-5,10-11,13H2,1-2H3;
    VXQIPRWKLACSKZ-UHFFFAOYSA-N    		 Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)CN3CCCCC3;
    Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3CCCCC3
    ; O=C(c1c(n(c(c1)C)c2ccc(cc2)Cl)C)CN3CCC
    CC3    		 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
    13327 A8G
    ZINC000016083111    		 1 C4 H6 O3 InChI=1S/C4H6O3/c5-4(6)3-
    1-2-7-3/h3H,1-2H2,(H,5,6)
    /t3-/m0/s1;
    ZKCXAZCRQJSFTQ-VKHMYHEASA-N    		 OC(=O)[C@@H]1CCO1; O=C(O)C1CCO1; C1CO[C@
    @H]1C(=O)O; OC(=O)[CH]1CCO1; C1COC1C(=O)
    O    		 (2S)-oxetane-2-carboxylic acid
    13328 A8H 1 C14 H15 N O2 InChI=1S/C14H15NO2/c16-13
    -11-7-6-10(8-12(11)14(17)
    15-13)9-4-2-1-3-5-9/h1-5,
    10-12H,6-8H2,(H,15,16,17)
    /t10-,11-,12+/m0/s1;
    SHLALXCFPAKZHG-SDDRHHMPSA-N    		 c1ccc(cc1)C2CCC3C(C2)C(=O)NC3=O; O=C1NC(
    =O)[C@@H]2C[C@H](CC[C@H]12)c3ccccc3; c1c
    cc(cc1)[C@H]2CC[C@H]3[C@@H](C2)C(=O)NC3=
    O; O=C1NC(=O)[CH]2C[CH](CC[CH]12)c3ccccc
    3    		 (3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione
    13329 A8I
    ZINC000000409186    		 1 C14 H10 O3 InChI=1S/C14H10O3/c15-13(
    10-5-2-1-3-6-10)11-7-4-8-
    12(9-11)14(16)17/h1-9H,(H
    ,16,17);
    AXJXRLHTQQONQR-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2cccc(c2)C(=O)O; OC(=O)c
    1cccc(c1)C(=O)c2ccccc2    		 3-benzoylbenzoic acid;
    3-(phenylcarbonyl)benzoic acid;
    benzophenone-3-carboxylic acid;
    3-carboxybenzophenone
    13330 A8J 1 C13 H16 O3 InChI=1S/C13H16O3/c1-9(14
    )10-6-5-7-11(8-10)12(15)1
    6-13(2,3)4/h5-8H,1-4H3;
    YESSMNWGVXXGJB-UHFFFAOYSA-N    		 CC(=O)c1cccc(c1)C(=O)OC(C)(C)C tert-butyl 3-ethanoylbenzoate;
    317829-73-5
    13331 A8K
    CHEMBL3183502
    ZINC000000136154    		 3 C12 H10 O2 S InChI=1S/C12H10O2S/c13-9-
    1-5-11(6-2-9)15-12-7-3-10
    (14)4-8-12/h1-8,13-14H;
    VWGKEVWFBOUAND-UHFFFAOYSA-N    		 Oc1ccc(Sc2ccc(O)cc2)cc1; c1cc(ccc1O)Sc2c
    cc(cc2)O    		 4-(4-hydroxyphenyl)sulfanylphenol
    13332 A8L
    ZINC000026858666    		 2 C19 H23 Cl N2 O2 InChI=1S/C19H23ClN2O2/c1-
    13-11-18(19(24)12-21-9-7-
    17(23)8-10-21)14(2)22(13)
    16-5-3-15(20)4-6-16/h3-6,
    11,17,23H,7-10,12H2,1-2H3;
    ORYIJHQLVLSPRM-UHFFFAOYSA-N    		 c1c(ccc(c1)n3c(C)cc(C(=O)CN2CCC(CC2)O)c3
    C)Cl; Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)CN3C
    CC(CC3)O; Cc1cc(c(C)n1c2ccc(Cl)cc2)C(=O)
    CN3CCC(O)CC3    		 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
    13333 A8M
    CHEMBL1187706
    ZINC000040913762    		 2 C15 H25 N7 O3 InChI=1S/C15H25N7O3/c1-8-
    20-10-13(17)18-7-19-14(10
    )22(8)15-12(24)11(23)9(25
    -15)6-21(2)5-3-4-16/h7,9,
    11-12,15,23-24H,3-6,16H2,
    1-2H3,(H2,17,18,19)/t9-,1
    1-,12-,15-/m1/s1;
    PCQBSZQRAFEGGW-SDBHATRESA-N    		 Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCCN)O)O)
    N; Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C
    @H](O3)C[N@@](C)CCCN)O)O)N; CN(CCCN)C[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)
    ncnc23; n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN
    (CCCN)C)N; CN(CCCN)C[CH]1O[CH]([CH](O)[C
    H]1O)n2c(C)nc3c(N)ncnc23    		 5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladenosine
    13334 A8N
    DB04617    		 1 C21 H33 N3 InChI=1S/C21H31N3/c22-15-
    9-3-1-2-4-10-16-23-21-17-
    11-5-7-13-19(17)24-20-14-
    8-6-12-18(20)21/h5,7,11,1
    3H,1-4,6,8-10,12,14-16,22
    H2,(H,23,24)/p+2;
    LFBAUYQQFKFFCF-UHFFFAOYSA-P    		 c2c1c(c3c([nH+]c1ccc2)CCCC3)NCCCCCCCC[NH
    3+]; c1ccc2c(c1)c(c3c([nH+]2)CCCC3)NCCCC
    CCCC[NH3+]; [NH3+]CCCCCCCCNc1c2CCCCc2[nH
    +]c3ccccc13    		 N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE;
    (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM
    13335 A8O
    CHEMBL5276142    		 2 C20 H23 N3 O2 InChI=1S/C20H23N3O2/c1-14
    -11-19(20(25)13-22-9-7-18
    (24)8-10-22)15(2)23(14)17
    -5-3-16(12-21)4-6-17/h3-6
    ,11,18,24H,7-10,13H2,1-2H
    3;
    WFOUOZGIXDMUJU-UHFFFAOYSA-N    		 C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)c
    c3)=O; Cc1cc(c(n1c2ccc(cc2)C#N)C)C(=O)CN
    3CCC(CC3)O; Cc1cc(c(C)n1c2ccc(cc2)C#N)C(
    =O)CN3CCC(O)CC3    		 4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
    13336 A8P 1 C23 H42 N7 O12 P2 InChI=1S/C23H41N7O12P2/c1
    -2-3-4-5-6-7-8-25-23-29-1
    6-20(24)27-12-28-21(16)30
    (23)22-19(34)18(33)15(41-
    22)11-40-44(37,38)42-43(3
    5,36)39-10-13-17(32)14(31
    )9-26-13/h12-15,17-19,22,
    26,31-34H,2-11H2,1H3,(H,2
    5,29)(H,35,36)(H,37,38)(H
    2,24,27,28)/p+1/t13-,14+,
    15-,17-,18-,19-,22-/m1/s1;
    HQJQCBXMIIQUTE-WBZRXDBSSA-O    		 CCCCCCCCNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](C
    O[P](O)(=O)O[P](O)(=O)OC[C@H]4[NH2+]C[C@
    H](O)[C@@H]4O)[C@@H](O)[C@H]3O; CCCCCCCC
    Nc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H]
    (O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C
    @H](C[NH2+]4)O)O)O)O)N; O=P(OCC1[NH2+]CC
    (O)C1O)(O)OP(=O)(O)OCC4OC(n3c(nc2c(ncnc2
    3)N)NCCCCCCCC)C(O)C4O; CCCCCCCCNc1nc2c(n
    cnc2n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4
    C(C(C[NH2+]4)O)O)O)O)N; CCCCCCCCNc1nc2c(
    N)ncnc2n1[CH]3O[CH](CO[P](O)(=O)O[P](O)(
    =O)OC[CH]4[NH2+]C[CH](O)[CH]4O)[CH](O)[C
    H]3O    		 8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol
    13337 A8Q 6 C16 H19 Cl N InChI=1S/C16H18ClN/c1-11(
    2)13-5-3-4-6-14(13)15-8-7
    -12(10-18)9-16(15)17/h3-9
    ,11H,10,18H2,1-2H3/p+1;
    XAFZSQVXSGXDQY-UHFFFAOYSA-O    		 CC(C)c1ccccc1c2ccc(cc2Cl)C[NH3+]; CC(C)c
    1ccccc1c2ccc(C[NH3+])cc2Cl    		 [3-chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium
    13338 A8R
    CHEMBL3678128
    ZINC000205989875    		 6 C33 H37 Cl N2 O4 InChI=1S/C33H37ClN2O4/c1-
    19-21(3)36(18-23-8-14-28(
    34)30(16-23)40-22(4)32(38
    )39)29-15-11-25(17-27(19)
    29)31(37)35-20(2)24-9-12-
    26(13-10-24)33(5,6)7/h8-1
    7,20,22H,18H2,1-7H3,(H,35
    ,37)(H,38,39)/t20-,22-/m0
    /s1;
    NPMSSJHJPGMEJW-UNMCSNQZSA-N    		 C[CH](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[CH](C)
    C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C(C)(C)
    C; C[C@H](NC(=O)c1ccc2n(Cc3ccc(Cl)c(O[C@
    @H](C)C(O)=O)c3)c(C)c(C)c2c1)c4ccc(cc4)C
    (C)(C)C; CC(C)(C)c1ccc(cc1)C(C)NC(=O)c1c
    c2c(cc1)n(Cc1ccc(Cl)c(OC(C)C(=O)O)c1)c(C
    )c2C; Cc1c(n(c2c1cc(cc2)C(=O)NC(C)c3ccc(
    cc3)C(C)(C)C)Cc4ccc(c(c4)OC(C)C(=O)O)Cl)
    C; Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3cc
    c(cc3)C(C)(C)C)Cc4ccc(c(c4)O[C@@H](C)C(=
    O)O)Cl)C    		 (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid
    13339 A8S
    CHEMBL288040
    DB16829
    ZINC000004492870    		 49 C15 H20 O4 InChI=1S/C15H20O4/c1-10(7
    -13(17)18)5-6-15(19)11(2)
    8-12(16)9-14(15,3)4/h5-8,
    19H,9H2,1-4H3,(H,17,18)/b
    6-5+,10-7-/t15-/m1/s1;
    JLIDBLDQVAYHNE-YKALOCIXSA-N    		 O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)
    C; CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)
    C; CC(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)=
    C/C(O)=O; CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)
    C)=CC(O)=O; CC1=CC(=O)CC([C@]1(/C=C/C(=C
    C(=O)O)C)O)(C)C    		 (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;
    (+)-abscisic acid;
    (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid
    13340 A8T
    CHEMBL485870
    ZINC000043197966    		 1 C27 H29 N5 O InChI=1S/C27H29N5O/c1-27(
    2,33)21-12-13-25(28-19-21
    )31-14-16-32(17-15-31)26-
    23-11-7-6-10-22(23)24(29-
    30-26)18-20-8-4-3-5-9-20/
    h3-13,19,33H,14-18H2,1-2H
    3;
    KSWYJUIFHPSZOL-UHFFFAOYSA-N    		 CC(C)(O)c1ccc(nc1)N2CCN(CC2)c3nnc(Cc4ccc
    cc4)c5ccccc35; CC(C)(c1ccc(nc1)N2CCN(CC2
    )c3c4ccccc4c(nn3)Cc5ccccc5)O; n1cc(ccc1N
    5CCN(c3nnc(c2c3cccc2)Cc4ccccc4)CC5)C(O)(
    C)C    		 2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
    13341 A8U 1 C28 H32 N4 O3 InChI=1S/C28H32N4O3/c1-3-
    16-35-27(34)32-15-14-31(1
    8-19(32)2)26(33)22-5-4-21
    -8-11-24(30-25(21)17-22)2
    0-6-9-23(10-7-20)28(29)12
    -13-28/h4-11,17,19H,3,12-
    16,18,29H2,1-2H3/t19-/m1/
    s1;
    LQPPQWZUQVJLGH-LJQANCHMSA-N    		 CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3ccc(nc
    3c2)c4ccc(cc4)C5(N)CC5; CCCOC(=O)N1CCN(C
    C1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(CC
    5)N; CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3
    ccc(nc3c2)c4ccc(cc4)C5(N)CC5; CCCOC(=O)N
    1CCN(C[C@H]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc
    (cc4)C5(CC5)N    		 propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
    13342 A8V
    ZINC000230507470    		 2 C16 H24 O3 InChI=1S/C16H24O3/c17-10-
    9-16(18)14-7-4-8-15(11-14
    )19-12-13-5-2-1-3-6-13/h4
    ,7-8,11,13,16-18H,1-3,5-6
    ,9-10,12H2/t16-/m0/s1;
    JEPZJYPEDPLQFU-INIZCTEOSA-N    		 OC(CCO)c2cc(OCC1CCCCC1)ccc2; c1cc(cc(c1)
    OCC2CCCCC2)[C@H](CCO)O; OCC[CH](O)c1cccc
    (OCC2CCCCC2)c1; c1cc(cc(c1)OCC2CCCCC2)C(
    CCO)O; OCC[C@H](O)c1cccc(OCC2CCCCC2)c1    		 (1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
    13343 A8W
    CHEMBL1179605
    ZINC000005167145    		 6 C21 H32 O5 S InChI=1S/C21H32O5S/c1-13(
    22)17-6-7-18-16-5-4-14-12
    -15(26-27(23,24)25)8-10-2
    0(14,2)19(16)9-11-21(17,1
    8)3/h4,15-19H,5-12H2,1-3H
    3,(H,23,24,25)/t15-,16-,1
    7+,18-,19-,20-,21+/m0/s1;
    DIJBBUIOWGGQOP-QGVNFLHTSA-N    		 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H
    ]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)
    C; CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O
    S(=O)(=O)O)C)C; CC(=O)[CH]1CC[CH]2[CH]3C
    C=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)
    (=O)=O; CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4
    C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)
    (=O)=O    		 Pregnenolone sulfate;
    pregn-5-en-3beta-ol-20-one-3beta-sulfate
    13344 A8X
    CHEMBL361812
    DB13036
    ZINC000003798772    		 1 C21 H21 F N2 O4 S InChI=1S/C21H21FN2O4S/c22
    -14-5-8-16(9-6-14)29(27,2
    8)23-15-7-10-20-18(13-15)
    17-3-1-2-4-19(17)24(20)12
    -11-21(25)26/h1-6,8-9,15,
    23H,7,10-13H2,(H,25,26)/t
    15-/m1/s1;
    LDXDSHIEDAPSSA-OAHLLOKOSA-N    		 OC(=O)CCn1c2CC[CH](Cc2c3ccccc13)N[S](=O)
    (=O)c4ccc(F)cc4; OC(=O)CCn1c2CC[C@H](Cc2
    c3ccccc13)N[S](=O)(=O)c4ccc(F)cc4; c1ccc
    2c(c1)c3c(n2CCC(=O)O)CCC(C3)NS(=O)(=O)c4
    ccc(cc4)F; c1ccc2c(c1)c3c(n2CCC(=O)O)CC[
    C@H](C3)NS(=O)(=O)c4ccc(cc4)F    		 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid;
    Ramatroban
    13345 A8Z
    CHEMBL1256760
    ZINC000004654893    		 10 C21 H34 O3 InChI=1S/C21H34O3/c1-20-9
    -7-14(23)11-13(20)3-4-15-
    16-5-6-18(19(24)12-22)21(
    16,2)10-8-17(15)20/h13-18
    ,22-23H,3-12H2,1-2H3/t13-
    ,14+,15-,16-,17-,18+,20-,
    21-/m0/s1;
    CYKYBWRSLLXBOW-GDYGHMJCSA-N    		 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]4CC[CH](
    C(=O)CO)[C]4(C)CC[CH]23; C[C@]12CC[C@@H]
    (O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)C
    O)[C@@]4(C)CC[C@H]23; C[C@]12CC[C@H](C[C
    @@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@
    @H]4C(=O)CO)C)O; CC12CCC(CC1CCC3C2CCC4(C
    3CCC4C(=O)CO)C)O    		 Tetrahydrodeoxycorticosterone
    13346 A90
    CHEMBL71685
    ZINC000000608296    		 1 C16 H16 Cl N O4 S InChI=1S/C16H16ClNO4S/c17
    -14-5-7-15(8-6-14)23(21,2
    2)18-10-9-12-1-3-13(4-2-1
    2)11-16(19)20/h1-8,18H,9-
    11H2,(H,19,20);
    IULOBWFWYDMECP-UHFFFAOYSA-N    		 c1cc(ccc1CCNS(=O)(=O)c2ccc(cc2)Cl)CC(=O)
    O; OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)c
    c2)cc1    		 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid;
    Daltroban
    13347 A91
    DB07324
    ZINC000016052437    		 1 C17 H15 N5 O2 InChI=1S/C17H15N5O2/c1-12
    -10-15(21-16(18)20-12)7-6
    -13-4-2-3-5-14(13)11-19-2
    2-8-9-24-17(22)23/h2-5,8-
    10,19H,11H2,1H3,(H2,18,20
    ,21);
    ZUJWSOPIDUWELP-UHFFFAOYSA-N    		 Cc1cc(nc(N)n1)C#Cc2ccccc2CNN3C=COC3=O; C
    c1cc(nc(n1)N)C#Cc2ccccc2CNN3C=COC3=O; O=
    C3OC=CN3NCc2ccccc2C#Cc1nc(nc(c1)C)N    		 3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE
    13348 A92
    CHEMBL1089125
    ZINC000049066661    		 1 C19 H19 F N4 O InChI=1S/C19H19FN4O/c20-1
    4-10-11(15-5-1-2-9-22-15)
    7-8-12(14)19-23-16-6-3-4-
    13(18(21)25)17(16)24-19/h
    3-4,6-8,10,15,22H,1-2,5,9
    H2,(H2,21,25)(H,23,24)/t1
    5-/m0/s1;
    LGVIXHMVSRYWJL-HNNXBMFYSA-N    		 c1cc(c2c(c1)nc([nH]2)c3ccc(cc3F)C4CCCCN4
    )C(=O)N; NC(=O)c1cccc2nc([nH]c12)c3ccc(c
    c3F)[CH]4CCCCN4; NC(=O)c1cccc2nc([nH]c12
    )c3ccc(cc3F)[C@@H]4CCCCN4; c1cc(c2c(c1)n
    c([nH]2)c3ccc(cc3F)[C@@H]4CCCCN4)C(=O)N    		 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide
    13349 A93
    CHEMBL1213031
    ZINC000058564064    		 2 C23 H19 F O3 InChI=1S/C23H19FO3/c1-15-
    12-18(13-16(2)22(15)25)7-
    6-17-4-3-5-19(14-17)23(26
    )27-21-10-8-20(24)9-11-21
    /h3-14,25H,1-2H3/b7-6+;
    YDSMVVNYVJZDET-VOTSOKGWSA-N    		 Cc1cc(/C=C/c2cccc(c2)C(=O)Oc3ccc(F)cc3)c
    c(C)c1O; Cc1cc(cc(c1O)C)\C=C\c2cccc(c2)C
    (=O)Oc3ccc(cc3)F; Cc1cc(cc(c1O)C)C=Cc2cc
    cc(c2)C(=O)Oc3ccc(cc3)F; Cc1cc(C=Cc2cccc
    (c2)C(=O)Oc3ccc(F)cc3)cc(C)c1O; Fc3ccc(O
    C(=O)c1cccc(c1)\C=C\c2cc(c(O)c(c2)C)C)cc
    3    		 4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate;
    (E)-4-fluorophenyl 3-(4-hydroxy-3,5-dimethylstyryl)benzoate
    13350 A94
    DB07325
    ZINC000036966118    		 2 C17 H19 N5 O4 S InChI=1S/C17H19N5O4S/c1-1
    1-7-14(22-17(18)21-11)10-
    20-27(24,25)15-4-2-3-13(8
    -15)19-9-12-5-6-26-16(12)
    23/h2-4,7-9,19-20H,5-6,10
    H2,1H3,(H2,18,21,22)/b12-
    9+;
    VCOKUBHAJVTVNG-FMIVXFBMSA-N    		 Cc1cc(nc(n1)N)CNS(=O)(=O)c2cccc(c2)N\C=C
    \3/CCOC3=O; Cc1cc(nc(n1)N)CNS(=O)(=O)c2c
    ccc(c2)NC=C3CCOC3=O; Cc1cc(CN[S](=O)(=O)
    c2cccc(NC=C3CCOC3=O)c2)nc(N)n1; O=S(=O)(
    NCc1nc(nc(c1)C)N)c3cc(N\C=C2\C(=O)OCC2)c
    cc3; Cc1cc(CN[S](=O)(=O)c2cccc(N\C=C3/CC
    OC3=O)c2)nc(N)n1    		 N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
    13351 A95
    CHEMBL3753077
    ZINC000009458454    		 1 C25 H26 N2 O5 InChI=1S/C25H26N2O5/c1-30
    -21-10-6-19(7-11-21)25(12
    -15-31-16-13-25)17-26-23(
    28)18-4-8-20(9-5-18)27-24
    (29)22-3-2-14-32-22/h2-11
    ,14H,12-13,15-17H2,1H3,(H
    ,26,28)(H,27,29);
    ZJZWZIXSGNFWQQ-UHFFFAOYSA-N    		 COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3)N
    C(=O)c4ccco4; COc1ccc(cc1)C2(CCOCC2)CNC(
    =O)c3ccc(NC(=O)c4occc4)cc3    		 N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)furan-2-carboxamide;
    JW55 Inhibitor
    13352 A96
    CHEMBL491429
    DB07326
    ZINC000020149010    		 2 C19 H11 Cl F3 N5 O2 InChI=1S/C19H11ClF3N5O2/c
    20-14-5-4-13-16(15(14)18(
    29)27-12-7-24-9-25-8-12)3
    0-28-17(13)26-11-3-1-2-10
    (6-11)19(21,22)23/h1-9H,(
    H,26,28)(H,27,29);
    FEGRQUWSKADGSP-UHFFFAOYSA-N    		 c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncn
    c4)Cl)C(F)(F)F; FC(F)(F)c1cc(ccc1)Nc3noc
    2c(c(Cl)ccc23)C(=O)Nc4cncnc4; FC(F)(F)c1
    cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1    		 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide
    13353 A97
    CHEMBL2204995
    ZINC000095564006    		 1 C31 H39 N7 O2 InChI=1S/C31H39N7O2/c1-6-
    7-23-14-21(4)35-31(40)26(
    23)18-33-30(39)25-15-24(1
    6-28-27(25)19-34-38(28)20
    (2)3)22-8-9-32-29(17-22)3
    7-12-10-36(5)11-13-37/h8-
    9,14-17,19-20H,6-7,10-13,
    18H2,1-5H3,(H,33,39)(H,35
    ,40);
    ULNXAWLQFZMIHX-UHFFFAOYSA-N    		 CCCC1=C(CNC(=O)c2cc(cc3n(ncc23)C(C)C)c4c
    cnc(c4)N5CCN(C)CC5)C(=O)NC(=C1)C; CCCC1=
    C(C(=O)NC(=C1)C)CNC(=O)c2cc(cc3c2cnn3C(C
    )C)c4ccnc(c4)N5CCN(CC5)C; c4(c2ccnc(N1CC
    N(CC1)C)c2)cc(C(NCC3=C(CCC)C=C(NC3=O)C)=
    O)c5c(c4)n(C(C)C)nc5    		 N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide
    13354 A98
    ZINC000000995905    		 1 C6 H9 N3 O2 S2 InChI=1S/C6H9N3O2S2/c1-3-
    12-6-9-8-4(13-6)7-5(10)11
    -2/h3H2,1-2H3,(H,7,8,10);
    SSCYIPXZAWJONZ-UHFFFAOYSA-N    		 CCSc1sc(NC(=O)OC)nn1; CCSc1nnc(s1)NC(=O)
    OC    		 methyl ~{N}-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)carbamate
    13355 A99
    ZINC000098208638    		 3 C18 H23 N6 O15 P3 InChI=1S/C18H23N6O15P3/c1
    -9(10-4-2-3-5-11(10)24(27
    )28)37-41(31,32)39-42(33,
    34)38-40(29,30)35-6-12-14
    (25)15(26)18(36-12)23-8-2
    2-13-16(19)20-7-21-17(13)
    23/h2-5,7-9,12,14-15,18,2
    5-26H,6H2,1H3,(H,29,30)(H
    ,31,32)(H,33,34)(H2,19,20
    ,21)/t9-,12+,14+,15+,18+/
    m0/s1;
    UOLVQBSMMHANLG-YBGGAFRISA-N    		 C[C@@H](c1ccccc1[N+](=O)[O-])OP(=O)(O)OP
    (=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@
    @H](O2)n3cnc4c3ncnc4N)O)O; C[C@H](O[P](O
    )(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H
    ]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4cc
    ccc4[N+]([O-])=O; [O-][N+](=O)c1ccccc1C(
    OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2
    c(ncnc23)N)C(O)C4O)C; CC(c1ccccc1[N+](=O
    )[O-])OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC2C(C
    (C(O2)n3cnc4c3ncnc4N)O)O; C[CH](O[P](O)(
    =O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([C
    H](O)[CH]1O)n2cnc3c(N)ncnc23)c4ccccc4[N+
    ]([O-])=O    		 5'-O-[(S)-hydroxy{[(R)-hydroxy({(S)-hydroxy[(1S)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]adenosine
    13356 A9B
    CHEMBL4127864
    ZINC000000091379    		 2 C11 H9 Cl N2 O2 InChI=1S/C11H9ClN2O2/c12-
    8-3-1-7(2-4-8)9-5-6-10(16
    -9)11(15)14-13/h1-6H,13H2
    ,(H,14,15);
    CSIJNNYNKHESOD-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(o2)C(=O)NN)Cl; NNC(=O)c1o
    c(cc1)c2ccc(Cl)cc2    		 5-(4-chlorophenyl)furan-2-carbohydrazide
    13357 A9C 2 C34 H45 N5 O3 InChI=1S/C34H45N5O3/c1-34
    (2,3)20-29(21-35)33(41)37
    -30-9-6-10-31(30)42-24-27
    -8-5-7-26(19-27)22-36-32(
    40)28-13-11-25(12-14-28)2
    3-39-17-15-38(4)16-18-39/
    h5,7-8,11-14,19-20,30-31H
    ,6,9-10,15-18,22-24H2,1-4
    H3,(H,36,40)(H,37,41)/t30
    -,31+/m1/s1;
    BUZJOXNDWIIWSG-JSOSNVBQSA-N    		 CC(C)(C)/C=C(\C#N)/C(=O)N[C@@H]1CCC[C@@H
    ]1OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC
    4)C; C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(c
    cc3)COC4CCCC4NC(=O)\C(=C\C(C)(C)C)C#N; C
    C(C)(C)C=C(C#N)C(=O)NC1CCCC1OCc2cccc(c2)
    CNC(=O)c3ccc(cc3)CN4CCN(CC4)C; CN1CCN(CC
    1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[CH]4CCC[CH
    ]4NC(=O)C(=CC(C)(C)C)C#N)c3; CN1CCN(CC1)
    Cc2ccc(cc2)C(=O)NCc3cccc(CO[C@H]4CCC[C@H
    ]4NC(=O)\C(=C\C(C)(C)C)C#N)c3    		 N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    13358 A9D 0 C14 H21 N3 O7 InChI=1S/C14H21N3O7/c15-8
    (12(19)20)7-24-13(21)10-4
    -2-5-16(10)11(18)9-3-1-6-
    17(9)14(22)23/h8-10H,1-7,
    15H2,(H,19,20)(H,22,23)/t
    8-,9-,10-/m0/s1;
    XVGHKAKDPMMTJO-GUBZILKMSA-N    		 O=C(N1C(C(=O)OCC(C(=O)O)N)CCC1)C2N(C(=O)
    O)CCC2; C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C
    (=O)O)C(=O)OC[C@@H](C(=O)O)N; N[C@@H](CO
    C(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(O)=O
    )C(O)=O; C1CC(N(C1)C(=O)C2CCCN2C(=O)O)C(
    =O)OCC(C(=O)O)N; N[CH](COC(=O)[CH]1CCCN1
    C(=O)[CH]2CCCN2C(O)=O)C(O)=O    		 (2S)-2-amino-2-carboxyethyl 1-carboxy-L-prolyl-L-prolinate
    13359 A9E
    ZINC000000486827    		 1 C15 H21 N O2 InChI=1S/C15H21NO2/c1-2-1
    3-6-8-14(9-7-13)18-12-15(
    17)16-10-4-3-5-11-16/h6-9
    H,2-5,10-12H2,1H3;
    NWXWQKFUSIRDFR-UHFFFAOYSA-N    		 CCc1ccc(cc1)OCC(=O)N2CCCCC2; CCc1ccc(OCC
    (=O)N2CCCCC2)cc1    		 2-(4-ethylphenoxy)-1-piperidin-1-yl-ethanone
    13360 A9F 1 C34 H45 N5 O3 InChI=1S/C34H45N5O3/c1-34
    (2,3)20-29(21-35)33(41)37
    -30-9-6-10-31(30)42-24-27
    -8-5-7-26(19-27)22-36-32(
    40)28-13-11-25(12-14-28)2
    3-39-17-15-38(4)16-18-39/
    h5,7-8,11-14,19-20,30-31H
    ,6,9-10,15-18,22-24H2,1-4
    H3,(H,36,40)(H,37,41)/t30
    -,31+/m0/s1;
    BUZJOXNDWIIWSG-IOWSJCHKSA-N    		 CC(C)(C)/C=C(\C#N)/C(=O)N[C@H]1CCC[C@H]1
    OCc2cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)
    C; CN1CCN(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(C
    O[C@@H]4CCC[C@@H]4NC(=O)\C(=C\C(C)(C)C)C
    #N)c3; CC(C)(C)C=C(C#N)C(=O)NC1CCCC1OCc2
    cccc(c2)CNC(=O)c3ccc(cc3)CN4CCN(CC4)C; C
    1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)CO
    C4C(CCC4)NC(=O)\C(=C\C(C)(C)C)C#N; CN1CC
    N(CC1)Cc2ccc(cc2)C(=O)NCc3cccc(CO[CH]4CC
    C[CH]4NC(=O)C(=CC(C)(C)C)C#N)c3    		 N-{[3-({[(1R,2S)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    13361 A9G
    CHEMBL3287735
    ZINC000072318146    		 3 C31 H38 N6 O2 InChI=1S/C31H38N6O2/c1-6-
    22(5)37-18-20(3)29-25(30(
    38)34-17-26-19(2)13-21(4)
    35-31(26)39)14-24(15-27(2
    9)37)23-7-8-28(33-16-23)3
    6-11-9-32-10-12-36/h7-8,1
    3-16,18,22,32H,6,9-12,17H
    2,1-5H3,(H,34,38)(H,35,39
    )/t22-/m0/s1;
    FKSFKBQGSFSOSM-QFIPXVFZSA-N    		 CC[C@H](C)n1cc(c2c1cc(cc2C(=O)NCC3=C(C=C
    (NC3=O)C)C)c4ccc(nc4)N5CCNCC5)C; c3c(c1c
    nc(cc1)N2CCNCC2)cc5c(c3C(NCC=4C(=O)NC(C)
    =CC=4C)=O)c(cn5C(CC)C)C; CCC(C)n1cc(c2c1
    cc(cc2C(=O)NCC3=C(C=C(NC3=O)C)C)c4ccc(nc
    4)N5CCNCC5)C; CC[CH](C)n1cc(C)c2c1cc(cc2
    C(=O)NCC3=C(C)C=C(C)NC3=O)c4ccc(nc4)N5CC
    NCC5; CC[C@H](C)n1cc(C)c2c1cc(cc2C(=O)NC
    C3=C(C)C=C(C)NC3=O)c4ccc(nc4)N5CCNCC5    		 1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indole-4-carboxamide
    13362 A9H
    CHEMBL71893
    ZINC000002267806    		 1 C20 H30 O2 InChI=1S/C20H30O2/c1-13(2
    )14-6-8-16-15(12-14)7-9-1
    7-19(16,3)10-5-11-20(17,4
    )18(21)22/h7,12-13,16-17H
    ,5-6,8-11H2,1-4H3,(H,21,2
    2)/t16-,17+,19+,20+/m0/s1;
    RSWGJHLUYNHPMX-ONCXSQPRSA-N    		 CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C
    )C(O)=O)[C@H]2CC1; CC(C)C1=CC2=CC[C@@H]3
    [C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C; C
    C(C)C1=CC2=CC[CH]3[C](C)(CCC[C]3(C)C(O)=
    O)[CH]2CC1; O=C(O)C1(CCCC2(C3C(=CCC12)C=
    C(CC3)C(C)C)C)C; CC(C)C1=CC2=CCC3C(C2CC1
    )(CCCC3(C)C(=O)O)C    		 Abietic acid
    13363 A9I
    CHEMBL3545365
    DB17191
    ZINC000113198271    		 2 C26 H21 F3 N4 O4 InChI=1S/C26H21F3N4O4/c27
    -15-3-5-16(6-4-15)31-24(3
    5)26(8-9-26)25(36)32-20-1
    2-19(29)21(13-18(20)28)37
    -17-7-10-30-22(11-17)33-2
    3(34)14-1-2-14/h3-7,10-14
    H,1-2,8-9H2,(H,31,35)(H,3
    2,36)(H,30,33,34);
    GNNDEPIMDAZHRQ-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)C2(CC2)C(=O)Nc3cc(c(cc3F)
    Oc4ccnc(c4)NC(=O)C5CC5)F)F; Fc1ccc(NC(=O
    )C2(CC2)C(=O)Nc3cc(F)c(Oc4ccnc(NC(=O)C5C
    C5)c4)cc3F)cc1    		 Altiratinib;
    N-1'-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,5-bis(fluoranyl)phenyl]-N-1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;
    1-N'-[4-[2-(cyclopropanecarbonylamino)pyridin-4-yl]oxy-2,5-difluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;
    N-[4-[[2-[(Cyclopropylcarbonyl)amino]-4-pyridinyl]oxy]-2,5-difluorophenyl]-N'-(4-fluorophenyl)-1,1-cyclopropanedicarboxamide
    13364 A9J 19 F6 P InChI=1S/F6P/c1-7(2,3,4,5
    )6;
    WBPJDOUFWQVMRN-UHFFFAOYSA-N    		 FP(F)(F)(F)(F)F; F[P](F)(F)(F)(F)F Hexafluorophosphate anion
    13365 A9K 2 C13 H12 Cl N O InChI=1S/C13H12ClNO/c14-1
    2-7-9(8-15)5-6-10(12)11-3
    -1-2-4-13(11)16/h1-7,16H,
    8,15H2;
    IUGTZBMBEJSWNV-UHFFFAOYSA-N    		 NCc1ccc(c(Cl)c1)c2ccccc2O; c1ccc(c(c1)c2
    ccc(cc2Cl)CN)O    		 2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol
    13366 A9L
    CHEMBL514800
    DB05676
    ZINC000030691736    		 2 C22 H24 N2 O7 S InChI=1S/C22H24N2O7S/c1-5
    -31-19-11-14(9-10-18(19)3
    0-3)17(12-32(4,28)29)24-2
    1(26)15-7-6-8-16(23-13(2)
    25)20(15)22(24)27/h6-11,1
    7H,5,12H2,1-4H3,(H,23,25)
    /t17-/m1/s1;
    IMOZEMNVLZVGJZ-QGZVFWFLSA-N    		 CCOc1cc(ccc1OC)[C@@H](CS(=O)(=O)C)N2C(=O
    )c3cccc(c3C2=O)NC(=O)C; c1(cccc3c1C(N(C(
    CS(C)(=O)=O)c2cc(c(cc2)OC)OCC)C3=O)=O)NC
    (C)=O; CCOc1cc(ccc1OC)[CH](C[S](C)(=O)=O
    )N2C(=O)c3cccc(NC(C)=O)c3C2=O; CCOc1cc(c
    cc1OC)C(CS(=O)(=O)C)N2C(=O)c3cccc(c3C2=O
    )NC(=O)C; CCOc1cc(ccc1OC)[C@@H](C[S](C)(
    =O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O    		 N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide
    13367 A9M
    CHEMBL4237704
    ZINC000064858699    		 5 C22 H45 N O2 InChI=1S/C22H45NO2/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14-15-16-17-18-19-22(25)2
    3-20-21-24/h24H,2-21H2,1H
    3,(H,23,25);
    AUJVQJHODMISJP-UHFFFAOYSA-N    		 CCCCCCCCCCCCCCCCCCCC(=O)NCCO; O=C(NCCO)C
    CCCCCCCCCCCCCCCCCC    		 N-(2-hydroxyethyl)icosanamide
    13368 A9N
    ZINC000095921146    		 2 C15 H16 N2 O3 S InChI=1S/C15H16N2O3S/c1-9
    -4-5-12(15-10(2)16-20-11(
    15)3)8-14(9)21(18,19)17-1
    3-6-7-13/h4-8,13,17H,1-3H
    3;
    JZWYJVCNMUUCMM-UHFFFAOYSA-N    		 Cc1ccc(cc1S(=O)(=O)NC2C=C2)c3c(noc3C)C;
    O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3C=C3;
    Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3C=
    C3    		 N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYL-BENZENESULFONAMIDE
    13369 A9O 3 C12 H13 N O InChI=1S/C12H13NO/c1-3-11
    -12(9(2)13-14-11)10-7-5-4
    -6-8-10/h4-8H,3H2,1-2H3;
    RWCFZRPXMBQSOA-UHFFFAOYSA-N    		 CCc1onc(C)c1c2ccccc2; CCc1c(c(no1)C)c2cc
    ccc2; n2oc(c(c1ccccc1)c2C)CC    		 5-ETHYL-3-METHYL-4-PHENYL-1,2-OXAZOLE
    13370 A9P
    CHEMBL1828979
    ZINC000033836256    		 3 C11 H11 N O InChI=1S/C11H11NO/c1-8-11
    (9(2)13-12-8)10-6-4-3-5-7
    -10/h3-7H,1-2H3;
    BHAXDAUULXCVEK-UHFFFAOYSA-N    		 Cc1onc(C)c1c2ccccc2; n2oc(c(c1ccccc1)c2C
    )C; Cc1c(c(on1)C)c2ccccc2    		 3,5 DIMETHYL-4-PHENYL-1,2-OXAZOLE
    13371 A9Q
    CHEMBL4076982    		 2 C18 H21 N3 O7 S InChI=1S/C18H21N3O7S/c1-2
    5-13-4-5-15(26-2)12(6-13)
    10-21-9-11-7-16(27-3)17(2
    8-29(19,23)24)8-14(11)20-
    18(21)22/h4-8H,9-10H2,1-3
    H3,(H,20,22)(H2,19,23,24);
    WJGQGBUMUIXTOY-UHFFFAOYSA-N    		 COc1ccc(c(c1)CN2Cc3cc(c(cc3NC2=O)OS(=O)(
    =O)N)OC)OC; COc1ccc(OC)c(CN2Cc3cc(OC)c(O
    [S](N)(=O)=O)cc3NC2=O)c1    		 3-(2,5-Dimethoxybenzyl)-7-sulfamoyloxy-6-methoxy-3,4-dihydroquinazolin-2(1H)-one
    13372 A9R 1 C17 H15 N5 O InChI=1S/C17H15N5O/c1-21-
    10-12(8-20-21)13-11-22-15
    (14-5-3-4-6-18-14)9-19-17
    (22)7-16(13)23-2/h3-11H,1
    -2H3;
    QKGWUZMVBVLWES-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4ccccn4; n1c
    c(cn1C)c2cn3c(cnc3cc2OC)c4ncccc4; COc1cc
    2ncc(n2cc1c3cnn(C)c3)c4ccccn4    		 7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine
    13373 A9S
    ZINC000004492869    		 4 C15 H20 O4 InChI=1S/C15H20O4/c1-10(7
    -13(17)18)5-6-15(19)11(2)
    8-12(16)9-14(15,3)4/h5-8,
    19H,9H2,1-4H3,(H,17,18)/b
    6-5+,10-7-/t15-/m0/s1;
    JLIDBLDQVAYHNE-QHFMCZIYSA-N    		 CC1=CC(=O)CC([C@@]1(/C=C/C(=C\C(=O)O)/C)
    O)(C)C; O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC
    1(C)C)C)C; CC1=CC(=O)CC(C1(C=CC(=CC(=O)O
    )C)O)(C)C; CC(C=C[C]1(O)C(=CC(=O)CC1(C)C
    )C)=CC(O)=O; CC(/C=C/[C@]1(O)C(=CC(=O)CC
    1(C)C)C)=C/C(O)=O    		 (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
    13374 A9T
    CHEMBL251170
    ZINC000028960706    		 1 C27 H27 Cl N4 O2 InChI=1S/C27H27ClN4O2/c28
    -22-6-1-18(2-7-22)16-32-1
    3-11-19(12-14-32)17-34-23
    -8-3-20(4-9-23)27-30-24-1
    0-5-21(26(29)33)15-25(24)
    31-27/h1-10,15,19H,11-14,
    16-17H2,(H2,29,33)(H,30,3
    1);
    LKKIDFQBVDANKO-UHFFFAOYSA-N    		 c1cc(ccc1CN2CCC(CC2)COc3ccc(cc3)c4[nH]c5
    ccc(cc5n4)C(=O)N)Cl; O=C(N)c1cc2nc(nc2cc
    1)c5ccc(OCC4CCN(Cc3ccc(Cl)cc3)CC4)cc5; N
    C(=O)c1ccc2[nH]c(nc2c1)c3ccc(OCC4CCN(CC4
    )Cc5ccc(Cl)cc5)cc3    		 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXAMIDE
    13375 A9U
    CHEMBL249959
    ZINC000028960614    		 1 C27 H28 N4 O2 InChI=1S/C27H28N4O2/c28-2
    6(32)22-8-11-24-25(16-22)
    30-27(29-24)21-6-9-23(10-
    7-21)33-18-20-12-14-31(15
    -13-20)17-19-4-2-1-3-5-19
    /h1-11,16,20H,12-15,17-18
    H2,(H2,28,32)(H,29,30);
    LTUJRTNXSJGLBT-UHFFFAOYSA-N    		 NC(=O)c1ccc2nc([nH]c2c1)c3ccc(OCC4CCN(CC
    4)Cc5ccccc5)cc3; O=C(N)c1ccc2nc(nc2c1)c5
    ccc(OCC4CCN(Cc3ccccc3)CC4)cc5; c1ccc(cc1
    )CN2CCC(CC2)COc3ccc(cc3)c4[nH]c5cc(ccc5n
    4)C(=O)N    		 2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIMIDAZOLE-6-CARBOXAMIDE
    13376 A9V
    ZINC000230507504    		 2 C16 H24 O3 InChI=1S/C16H24O3/c17-10-
    9-16(18)14-7-4-8-15(11-14
    )19-12-13-5-2-1-3-6-13/h4
    ,7-8,11,13,16-18H,1-3,5-6
    ,9-10,12H2/t16-/m1/s1;
    JEPZJYPEDPLQFU-MRXNPFEDSA-N    		 OCC[C@@H](O)c1cccc(OCC2CCCCC2)c1; c1cc(c
    c(c1)OCC2CCCCC2)[C@@H](CCO)O; OCC[CH](O)
    c1cccc(OCC2CCCCC2)c1; OC(c1cccc(c1)OCC2C
    CCCC2)CCO; c1cc(cc(c1)OCC2CCCCC2)C(CCO)O    		 (1R)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
    13377 A9W 1 C14 H15 Cl N O InChI=1S/C14H14ClNO/c1-9-
    2-5-14(17)12(6-9)11-4-3-1
    0(8-16)7-13(11)15/h2-7,17
    H,8,16H2,1H3/p+1;
    NVQGRPSPOJZMIF-UHFFFAOYSA-O    		 Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl; Cc1cc
    c(c(c1)c2ccc(cc2Cl)C[NH3+])O    		 [3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
    13378 A9X
    CHEMBL5219485    		 1 C16 H18 O5 Se InChI=1S/C16H18O5Se/c1-4-
    9(16(18)19)5-11(17)15-7-1
    0-6-12(20-2)13(21-3)8-14(
    10)22-15/h6-9H,4-5H2,1-3H
    3,(H,18,19)/t9-/m1/s1;
    BWQHPFYQJHFPHN-SECBINFHSA-N    		 CC[CH](CC(=O)c1[se]c2cc(OC)c(OC)cc2c1)C(
    O)=O; CC[C@H](CC(=O)c1[se]c2cc(OC)c(OC)c
    c2c1)C(O)=O; CCC(CC(=O)c1cc2cc(c(cc2[se]
    1)OC)OC)C(=O)O; CC[C@H](CC(=O)c1cc2cc(c(
    cc2[se]1)OC)OC)C(=O)O    		 (2R)-4-(5,6-dimethoxy-1-benzoselenophen-2-yl)-2-ethyl-4-oxidanylidene-butanoic acid
    13379 A9Y
    ZINC000100287280    		 1 C19 H14 N4 O3 InChI=1S/C19H14N4O3/c1-10
    -15(16-11-6-2-3-7-12(11)1
    8(25)26-16)17(24)23(22-10
    )19-20-13-8-4-5-9-14(13)2
    1-19/h2-9,16,24H,1H3,(H,2
    0,21)/t16-/m1/s1;
    JRMYHMGBFVARON-MRXNPFEDSA-N    		 Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)[C@H]4c5c
    cccc5C(=O)O4; c1c2c(ccc1)C(OC2=O)c3c(C)n
    n(c3O)c5nc4ccccc4n5; Cc1nn(c(O)c1[CH]2OC
    (=O)c3ccccc23)c4[nH]c5ccccc5n4; Cc1c(c(n
    (n1)c2[nH]c3ccccc3n2)O)C4c5ccccc5C(=O)O4
    ; Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)c4[
    nH]c5ccccc5n4    		 (3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one
    13380 A9Z
    ZINC000098208640    		 0 C14 H19 N8 O6 P InChI=1S/C14H19N8O6P/c1-2
    -7-3-22(20-19-7)10-11(23)
    8(4-27-29(24,25)26)28-14(
    10)21-6-18-9-12(15)16-5-1
    7-13(9)21/h3,5-6,8,10-11,
    14,23H,2,4H2,1H3,(H2,15,1
    6,17)(H2,24,25,26)/t8-,10
    -,11-,14-/m1/s1;
    TWWQOUJMYDQJOB-IDTAVKCVSA-N    		 CCc1cn(nn1)C2C(C(OC2n3cnc4c3ncnc4N)COP(=
    O)(O)O)O; O=P(O)(O)OCC4OC(n2cnc1c(ncnc12
    )N)C(n3nnc(c3)CC)C4O; CCc1cn(nn1)[C@@H]2
    [C@@H]([C@H](O[C@H]2n3cnc4c3ncnc4N)COP(=
    O)(O)O)O; CCc1cn(nn1)[CH]2[CH](O)[CH](CO
    [P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34; CCc1
    cn(nn1)[C@@H]2[C@H](O)[C@@H](CO[P](O)(O)
    =O)O[C@H]2n3cnc4c(N)ncnc34    		 2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)
    13381 AA 6 C13 H11 N2 InChI=1S/C13H10N2/c14-13-
    9-5-1-3-7-11(9)15-12-8-4-
    2-6-10(12)13/h1-8H,(H2,14
    ,15)/p+1;
    XJGFWWJLMVZSIG-UHFFFAOYSA-O    		 Nc1c2ccccc2[nH+]c3ccccc13; c1ccc2c(c1)c(
    c3ccccc3[nH+]2)N    		 9-AMINOACRIDINE
    13382 AA0
    CHEMBL2031219
    ZINC000084669763    		 1 C30 H33 N7 O3 InChI=1S/C30H33N7O3/c1-21
    -3-4-23(33-29(38)22-7-8-3
    1-28(17-22)36-13-15-40-16
    -14-36)18-27(21)37-20-32-
    26-6-5-24(19-25(26)30(37)
    39)35-11-9-34(2)10-12-35/
    h3-8,17-20H,9-16H2,1-2H3,
    (H,33,38);
    BLSPWFIREKMTOA-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(
    =O)c5ccnc(c5)N6CCOCC6)ccc4C; O=C2c6cc(N1
    CCN(C)CC1)ccc6N=CN2c3c(ccc(c3)NC(=O)c4cc
    (ncc4)N5CCOCC5)C; Cc1ccc(cc1N2C=Nc3ccc(c
    c3C2=O)N4CCN(CC4)C)NC(=O)c5ccnc(c5)N6CCO
    CC6    		 N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide
    13383 AA1
    ZINC000058638546    		 0 C8 H14 N2 O5 InChI=1S/C8H14N2O5/c1-2-1
    5-8(14)4-3-6(11)10(9)5-7(
    12)13/h2-5,9H2,1H3,(H,12,
    13);
    HLIXWPZILNATCE-UHFFFAOYSA-N    		 O=C(N(N)CC(=O)O)CCC(=O)OCC; CCOC(=O)CCC(
    =O)N(N)CC(O)=O; CCOC(=O)CCC(=O)N(CC(=O)O
    )N    		 [1-(4-ETHOXY-4-OXOBUTANOYL)HYDRAZINO]ACETIC ACID
    13384 AA2
    CHEMBL233209
    DB02491
    ZINC000012502169    		 1 C25 H30 Cl N5 O InChI=1S/C25H30ClN5O/c1-2
    5(2,27)20-7-5-19(6-8-20)2
    3-22(26)17-28-24(30-23)29
    -21-9-3-18(4-10-21)11-12-
    31-13-15-32-16-14-31/h3-1
    0,17H,11-16,27H2,1-2H3,(H
    ,28,29,30);
    CJSSYVIHFXDFFC-UHFFFAOYSA-N    		 CC(C)(c1ccc(cc1)c2c(cnc(n2)Nc3ccc(cc3)CC
    N4CCOCC4)Cl)N; CC(C)(N)c1ccc(cc1)c2nc(Nc
    3ccc(CCN4CCOCC4)cc3)ncc2Cl; Clc1c(nc(nc1
    )Nc2ccc(cc2)CCN3CCOCC3)c4ccc(cc4)C(N)(C)
    C    		 4-ARYL-2-PHENYLAMINO PYRIMIDINE;
    4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MORPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE
    13385 AA3 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-2-3(5
    )4(6)7/h3H,2,5H2,1H3,(H,6
    ,7)/t3-/m1/s1;
    QWCKQJZIFLGMSD-GSVOUGTGSA-N    		 CCC(C(=O)O)N; CC[CH](N)C(O)=O; CC[C@@H](
    N)C(O)=O; O=C(O)C(N)CC    		 2-AMINOBUTYRIC ACID
    13386 AA4
    CHEMBL495224
    DB03105
    ZINC000001571334    		 0 C5 H11 N O3 InChI=1S/C5H11NO3/c6-4(5(
    8)9)2-1-3-7/h4,7H,1-3,6H2
    ,(H,8,9)/t4-/m0/s1;
    CZWARROQQFCFJB-BYPYZUCNSA-N    		 N[CH](CCCO)C(O)=O; N[C@@H](CCCO)C(O)=O;
    C(CC(C(=O)O)N)CO; C(C[C@@H](C(=O)O)N)CO;
    O=C(O)C(N)CCCO    		 2-AMINO-5-HYDROXYPENTANOIC ACID
    13387 AA5
    ZINC000033360256    		 15 C13 H19 N2 O7 P S InChI=1S/C13H19N2O7PS/c1-
    8-12(16)10(6-15-11(13(17)
    18)3-4-24-2)9(5-14-8)7-22
    -23(19,20)21/h5-6,11,16H,
    3-4,7H2,1-2H3,(H,17,18)(H
    2,19,20,21)/b15-6+/t11-/m
    0/s1;
    HPCOPQVFKQIVQF-DMSFABOWSA-N    		 CSCC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)
    C(O)=O; O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=
    O)(O)O)CCSC; Cc1c(c(c(cn1)COP(=O)(O)O)C=
    NC(CCSC)C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O
    )O)C=N[C@@H](CCSC)C(=O)O)O; CSCC[C@H](N=
    Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O    		 N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE
    13388 AA6
    ZINC000006452437    		 0 C11 H16 N2 O5 InChI=1S/C11H16N2O5/c1-12
    -8(11(17)18)2-6-3-9(15)10
    (16)4-7(6)13-5-14/h3-4,8,
    12-16H,2,5H2,1H3,(H,17,18
    )/t8-/m0/s1;
    HMZMIBPZIFJSLM-QMMMGPOBSA-N    		 CN[C@@H](Cc1cc(c(cc1NCO)O)O)C(=O)O; CN[C
    H](Cc1cc(O)c(O)cc1NCO)C(O)=O; O=C(O)C(NC
    )Cc1c(cc(O)c(O)c1)NCO; CNC(Cc1cc(c(cc1NC
    O)O)O)C(=O)O; CN[C@@H](Cc1cc(O)c(O)cc1NC
    O)C(O)=O    		 3-[4,5-DIHYDROXY-2-2-(2-HYDROXYETHYLAMINO)-PHENYL]-2-METHYLAMINO-PROPIONIC ACID
    13389 AA7
    CHEMBL32823
    ZINC000001893945    		 2 C33 H40 N4 InChI=1S/C33H40N4/c1(2-12
    -22-34-32-24-14-4-8-18-28
    (24)36-29-19-9-5-15-25(29
    )32)3-13-23-35-33-26-16-6
    -10-20-30(26)37-31-21-11-
    7-17-27(31)33/h4,6,8,10,1
    4,16,18,20H,1-3,5,7,9,11-
    13,15,17,19,21-23H2,(H,34
    ,36)(H,35,37);
    ITZOKHKOFJOBFS-UHFFFAOYSA-N    		 n2c1c(cccc1)c(c3c2CCCC3)NCCCCCCCNc4c6c(n
    c5c4CCCC5)cccc6; c1ccc2c(c1)c(c3c(n2)CCC
    C3)NCCCCCCCNc4c5ccccc5nc6c4CCCC6; C(CCCN
    c1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6cc
    ccc46    		 N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLHEPTANE-1,7-DIAMINE
    13390 AA8
    ZINC000098208641    		 1 C31 H48 O7 InChI=1S/C31H48O7/c1-20(1
    6-22(3)14-15-27(32)12-9-1
    3-28(33)34)10-8-11-21(2)1
    7-24(5)30(37)26(7)31(38)2
    5(6)18-23(4)19-29(35)36/h
    8,11,14-17,19-20,24-27,31
    -32,38H,9-10,12-13,18H2,1
    -7H3,(H,33,34)(H,35,36)/b
    11-8+,15-14+,21-17+,22-16
    -,23-19+/t20-,24-,25+,26-
    ,27-,31-/m1/s1;
    ZSPXGPFQNYXKDF-UGWUFEAHSA-N    		 CC(CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC(=O)
    O)C)O)C)C=C(C)C=CC(CCCC(=O)O)O; O=C(O)CC
    CC(O)/C=C/C(=C\C(C)C/C=C/C(=C/C(C(=O)C(C
    )C(O)C(C)CC(=C\C(=O)O)\C)C)C)C; C[C@H](C
    /C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H](
    [C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C(/C)\
    C=C\[C@@H](CCCC(=O)O)O; C[C@H](C/C=C/C(C
    )=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H
    ](C)CC(/C)=C/C(O)=O)\C=C(C)/C=C/[C@H](O)
    CCCC(O)=O; C[CH](CC=CC(C)=C[CH](C)C(=O)[
    CH](C)[CH](O)[CH](C)CC(C)=CC(O)=O)C=C(C)
    C=C[CH](O)CCCC(O)=O    		 Anguinomycin A, bound form
    13391 AA9
    CHEMBL1210359
    ZINC000003987493    		 1 C35 H47 N5 O5 S InChI=1S/C35H47N5O5S/c1-4
    -36-29-21-27(22-31(23-29)
    40(46(3,44)45)30-18-12-7-
    13-19-30)35(43)39-32(20-2
    6-14-8-5-9-15-26)33(41)24
    -37-25(2)34(42)38-28-16-1
    0-6-11-17-28/h5,7-9,12-15
    ,18-19,21-23,25,28,32-33,
    36-37,41H,4,6,10-11,16-17
    ,20,24H2,1-3H3,(H,38,42)(
    H,39,43)/t25-,32-,33+/m0/
    s1;
    SMMANAWVXZZNER-DZMJNENTSA-N    		 CCNc1cc(cc(c1)N(c2ccccc2)S(=O)(=O)C)C(=O
    )NC(Cc3ccccc3)C(CNC(C)C(=O)NC4CCCCC4)O;
    CCNc1cc(cc(c1)N(c2ccccc2)S(=O)(=O)C)C(=O
    )N[C@@H](Cc3ccccc3)[C@@H](CN[C@@H](C)C(=
    O)NC4CCCCC4)O; CCNc1cc(cc(c1)C(=O)N[C@@H
    ](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3C
    CCCC3)N(c4ccccc4)[S](C)(=O)=O; CCNc1cc(c
    c(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH](
    C)C(=O)NC3CCCCC3)N(c4ccccc4)[S](C)(=O)=O
    ; O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c3cc(NCC
    )cc(N(c2ccccc2)S(=O)(=O)C)c3)Cc4ccccc4)C    		 N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE
    13392 AAA
    DB07327    		 1 C17 H16 Br2 N2 O2 InChI=1S/C17H16Br2N2O2/c1
    -9-6-7-11(10(2)22)14(8-9)
    21-16(17(20)23)15-12(18)4
    -3-5-13(15)19/h3-8,16,21H
    ,1-2H3,(H2,20,23)/t16-/m0
    /s1;
    FELUFXCUIYHAPB-INIZCTEOSA-N    		 Cc1ccc(c(c1)NC(c2c(cccc2Br)Br)C(=O)N)C(=
    O)C; CC(=O)c1ccc(C)cc1N[CH](C(N)=O)c2c(B
    r)cccc2Br; CC(=O)c1ccc(C)cc1N[C@H](C(N)=
    O)c2c(Br)cccc2Br; Cc1ccc(c(c1)N[C@@H](c2
    c(cccc2Br)Br)C(=O)N)C(=O)C; Brc1cccc(Br)
    c1C(Nc2cc(ccc2C(=O)C)C)C(=O)N    		 (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE
    13393 AAB
    ZINC000004228296    		 0 C5 H11 O7 P InChI=1S/C5H11O7P/c6-3-1-
    5(7)12-4(3)2-11-13(8,9)10
    /h3-7H,1-2H2,(H2,8,9,10)/
    t3-,4+,5+/m0/s1;
    KKZFLSZAWCYPOC-VPENINKCSA-N    		 O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1; O=P
    (OCC1OC(O)CC1O)(O)O; C1C(C(OC1O)COP(=O)(
    O)O)O; C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O
    )O)O; O[C@H]1C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O1    		 2'-DEOXY-RIBOFURANOSE-5'-MONOPHOSPHATE;
    ABASIC DEOXYRIBOSE
    13394 AAC
    CHEMBL289004
    DB02713
    ZINC000001683660    		 3 C4 H7 N O3 InChI=1S/C4H7NO3/c1-3(6)5
    -2-4(7)8/h2H2,1H3,(H,5,6)
    (H,7,8);
    OKJIRPAQVSHGFK-UHFFFAOYSA-N    		 CC(=O)NCC(=O)O; O=C(NCC(=O)O)C; CC(=O)NC
    C(O)=O    		 ACETYLAMINO-ACETIC ACID
    13395 AAD
    DB02523    		 1 C13 H21 N6 O4 S InChI=1S/C13H21N6O4S/c1-2
    4(3-2-22-15)4-7-9(20)10(2
    1)13(23-7)19-6-18-8-11(14
    )16-5-17-12(8)19/h5-7,9-1
    0,13,20-21H,2-4,15H2,1H3,
    (H2,14,16,17)/q+1/t7-,9+,
    10+,13+,24?/m0/s1;
    RMAOLICYOBWFLA-OCVRIJAPSA-N    		 C[S@@+](CCON)C[C@H]1[C@H]([C@H]([C@@H](O
    1)n2cnc3c2ncnc3N)O)O; C[S+](CCON)C[C@@H]
    1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc2
    3; C[S+](CCON)CC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)O; C[S+](CCON)C[CH]1O[CH]([CH](O)[CH]
    1O)n2cnc3c(N)ncnc23; n2c1c(ncnc1n(c2)C3O
    C(C(O)C3O)C[S+](CCON)C)N    		 (2-AMINOOXY-ETHYL)-[5-(6-AMINO-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]-METHYL-SULFONIUM;
    5'-[[2-(AMINOOXY)ETHYL]METHYLSULFONIO]-5'-DEOXY-ADENOSINE;
    [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL)SULFONIUM
    13396 AAE
    CHEMBL1230762
    DB01762
    ZINC000000895089    		 22 C4 H6 O3 InChI=1S/C4H6O3/c1-3(5)2-
    4(6)7/h2H2,1H3,(H,6,7);
    WDJHALXBUFZDSR-UHFFFAOYSA-N    		 CC(=O)CC(=O)O; O=C(C)CC(=O)O; CC(=O)CC(O
    )=O    		 ACETOACETIC ACID
    13397 AAF
    CHEMBL1230763
    DB07328
    ZINC000024803068    		 1 C20 H29 N5 O4 InChI=1S/C20H29N5O4/c1-29
    -19(27)13-4-6-14(7-5-13)2
    4-20(28)22-12-15-8-9-17(2
    3-15)18(26)25-10-2-3-16(2
    5)11-21/h4-7,15-17,23H,2-
    3,8-12,21H2,1H3,(H2,22,24
    ,28)/t15-,16+,17+/m1/s1;
    USDCNOQKDUFKRD-IKGGRYGDSA-N    		 COC(=O)c1ccc(NC(=O)NC[CH]2CC[CH](N2)C(=O
    )N3CCC[CH]3CN)cc1; COC(=O)c1ccc(cc1)NC(=
    O)NCC2CCC(N2)C(=O)N3CCCC3CN; O=C(NCC2NC(
    C(=O)N1C(CN)CCC1)CC2)Nc3ccc(C(=O)OC)cc3;
    COC(=O)c1ccc(cc1)NC(=O)NC[C@H]2CC[C@H](
    N2)C(=O)N3CCC[C@H]3CN; COC(=O)c1ccc(NC(=
    O)NC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)
    cc1    		 METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE
    13398 AAG
    DB01985
    ZINC000001847640    		 3 C8 H16 N4 O3 InChI=1S/C8H16N4O3/c1-5(1
    3)12-6(7(14)15)3-2-4-11-8
    (9)10/h6H,2-4H2,1H3,(H,12
    ,13)(H,14,15)(H4,9,10,11)
    /t6-/m0/s1;
    SNEIUMQYRCDYCH-LURJTMIESA-N    		 CC(=O)NC(CCCNC(=N)N)C(=O)O; O=C(NC(C(=O)
    O)CCCNC(=[N@H])N)C; CC(=O)N[C@@H](CCCNC(
    =N)N)C(=O)O; CC(=O)N[CH](CCCNC(N)=N)C(O)
    =O; CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O    		 N-ALPHA-L-ACETYL-ARGININE
    13399 AAH
    DB07329
    ZINC000002043437    		 6 C13 H19 N2 O7 P InChI=1S/C13H19N2O7P/c16-
    13(17)3-1-2-8-14(10-23(20
    ,21)22)9-11-4-6-12(7-5-11
    )15(18)19/h4-7H,1-3,8-10H
    2,(H,16,17)(H2,20,21,22);
    RWVBLRUMXIXUAR-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc(cc1)CN(CP(=O)(O)O)CCCC
    C(=O)O; c1cc(ccc1C[N@@](CCCCC(=O)O)CP(=O
    )(O)O)[N+](=O)[O-]; OC(=O)CCCCN(Cc1ccc(c
    c1)[N+]([O-])=O)C[P](O)(O)=O; c1cc(ccc1C
    N(CCCCC(=O)O)CP(=O)(O)O)[N+](=O)[O-]    		 1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID
    13400 AAI
    CHEMBL452800
    DB07330
    ZINC000034031449    		 1 C16 H22 N4 O InChI=1S/C16H22N4O/c1-2-8
    -20-9-6-11(7-10-20)16-18-
    13-5-3-4-12(15(17)21)14(1
    3)19-16/h3-5,11H,2,6-10H2
    ,1H3,(H2,17,21)(H,18,19);
    KXSIHXHEHABEJX-UHFFFAOYSA-N    		 CCCN1CCC(CC1)c2[nH]c3c(cccc3n2)C(=O)N; O
    =C(N)c1cccc2nc(nc12)C3CCN(CCC)CC3; CCCN1
    CCC(CC1)c2[nH]c3c(cccc3C(N)=O)n2    		 trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium;
    2-(1-Propyl-piperidin-4-yl)-1H-benzoimidazole-4-carboxylic acid amide
    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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