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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    14001
    A3S
    DB04024
    ZINC000016051527    		 21 C13 H19 N7 O5 InChI=1S/C13H19N7O5/c14-5
    (1-21)12(24)19-7-6(2-22)2
    5-13(9(7)23)20-4-18-8-10(
    15)16-3-17-11(8)20/h3-7,9
    ,13,21-23H,1-2,14H2,(H,19
    ,24)(H2,15,16,17)/t5-,6+,
    7+,9+,13+/m0/s1;
    ITDKSTILAWHDJI-AYEBZEFBSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)NC(=O)C(
    CO)N)O)N; O=C(NC3C(OC(n2cnc1c(ncnc12)N)C
    3O)CO)C(N)CO; c1nc(c2c(n1)n(cn2)[C@H]3[C
    @@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CO)N
    )O)N; N[C@@H](CO)C(=O)N[C@H]1[C@@H](O)[C
    @@H](O[C@@H]1CO)n2cnc3c(N)ncnc23; N[CH](
    CO)C(=O)N[CH]1[CH](O)[CH](O[CH]1CO)n2cnc
    3c(N)ncnc23    		 SERINE-3'-AMINOADENOSINE;
    N'-L-SERYL-3'-AMINO-(3'-DEOXY)-ADENOSINE
    14002
    A3T
    ZINC000058631685    		 14 C14 H21 N7 O5 InChI=1S/C14H21N7O5/c1-5(
    23)7(15)13(25)20-8-6(2-22
    )26-14(10(8)24)21-4-19-9-
    11(16)17-3-18-12(9)21/h3-
    8,10,14,22-24H,2,15H2,1H3
    ,(H,20,25)(H2,16,17,18)/t
    5-,6-,7+,8-,10-,14-/m1/s1;
    JYCQZCJEBNTMCV-JHJLZTHQSA-N    		 CC(C(C(=O)NC1C(OC(C1O)n2cnc3c2ncnc3N)CO)
    N)O; C[C@H]([C@@H](C(=O)N[C@@H]1[C@H](O[
    C@H]([C@@H]1O)n2cnc3c2ncnc3N)CO)N)O; C[C
    H](O)[CH](N)C(=O)N[CH]1[CH](O)[CH](O[CH]
    1CO)n2cnc3c(N)ncnc23; C[C@@H](O)[C@H](N)
    C(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)n
    2cnc3c(N)ncnc23; O=C(NC3C(OC(n2cnc1c(ncn
    c12)N)C3O)CO)C(N)C(O)C    		 3'-deoxy-3'-(L-threonylamino)adenosine
    14003
    A3U
    ZINC000002385589    		 0 C11 H14 N2 O3 InChI=1S/C11H14N2O3/c1-7(
    14)13-9-4-2-8(3-5-9)6-10(
    12)11(15)16/h2-5,10H,6,12
    H2,1H3,(H,13,14)(H,15,16)
    /t10-/m0/s1;
    YAYQQGFBTYYMMH-JTQLQIEISA-N    		 CC(=O)Nc1ccc(C[C@H](N)C(O)=O)cc1; CC(=O)
    Nc1ccc(C[CH](N)C(O)=O)cc1; CC(=O)Nc1ccc(
    cc1)CC(C(=O)O)N; CC(=O)Nc1ccc(cc1)C[C@@H
    ](C(=O)O)N; O=C(C)Nc1ccc(cc1)CC(N)C(=O)O    		 4-acetamido-L-phenylalanine
    14004
    A3V
    CHEMBL2107821
    DB12608
    ZINC000059126886    		 5 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-/m1/s1;
    WJIGGYYSZBWCGC-MRXNPFEDSA-N    		 c1cc(cc(c1)OCC2CCCCC2)[C@@H](CCN)O; NCC[
    CH](O)c1cccc(OCC2CCCCC2)c1; NCC[C@@H](O)
    c1cccc(OCC2CCCCC2)c1; O(c1cc(ccc1)C(O)CC
    N)CC2CCCCC2; c1cc(cc(c1)OCC2CCCCC2)C(CCN
    )O    		 (1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
    14005
    A3W
    CHEMBL4084907
    DB14846
    ZINC000068203488    		 1 C17 H20 F3 N7 O2 InChI=1S/C17H20F3N7O2/c18
    -17(19,20)12-9-13(21)22-1
    0-11(12)14-23-15(26-1-5-2
    8-6-2-26)25-16(24-14)27-3
    -7-29-8-4-27/h9-10H,1-8H2
    ,(H2,21,22);
    ADGGYDAFIHSYFI-UHFFFAOYSA-N    		 Nc1cc(c(cn1)c2nc(nc(n2)N3CCOCC3)N4CCOCC4
    )C(F)(F)F; c1c(c(cnc1N)c2nc(nc(n2)N3CCOC
    C3)N4CCOCC4)C(F)(F)F    		 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine;
    PQR309
    14006
    A3X    		 1 C10 H13 N3 O2 S InChI=1S/C10H13N3O2S/c1-6
    (12-13-10(11)16)7-3-4-8(1
    4)9(5-7)15-2/h3-5,14H,1-2
    H3,(H3,11,13,16)/b12-6+;
    LSGUOKMONPPTRD-WUXMJOGZSA-N    		 CC(=NNC(=S)N)c1ccc(c(c1)OC)O; C/C(=N\NC(
    =S)N)/c1ccc(c(c1)OC)O; COc1cc(ccc1O)C(C)
    =NNC(N)=S; COc1cc(ccc1O)\C(C)=N\NC(N)=S    		 N-(3-metoxy-4-hydroxy-acetophenone)thiosemicarbazone;
    1-[(E)-1-(3-methoxy-4-oxidanyl-phenyl)ethylideneamino]thiourea
    14007
    A3Y    		 2 C19 H26 F3 N5 O2 InChI=1S/C19H26F3N5O2/c20
    -19(21,22)16-10-17(26-6-4
    -25(5-7-26)8-9-28)24-18(1
    5(16)11-23)27-3-1-2-14(12
    -27)13-29/h10,14,28-29H,1
    -9,12-13H2/t14-/m0/s1;
    XNJVLRJGPUMHDH-AWEZNQCLSA-N    		 c1c(c(c(nc1N2CCN(CC2)CCO)N3CCC[C@@H](C3)
    CO)C#N)C(F)(F)F; OCCN1CCN(CC1)c2cc(c(C#N
    )c(n2)N3CCC[C@H](CO)C3)C(F)(F)F; N3(CCN(
    c2cc(C(F)(F)F)c(c(N1CC(CCC1)CO)n2)C#N)CC
    3)CCO; c1c(c(c(nc1N2CCN(CC2)CCO)N3CCCC(C
    3)CO)C#N)C(F)(F)F; OCCN1CCN(CC1)c2cc(c(C
    #N)c(n2)N3CCC[CH](CO)C3)C(F)(F)F    		 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
    14008
    A3Z    		 1 C15 H27 N2 O8 P S InChI=1S/C15H27N2O8PS/c1-
    4-5-12(19)27-9-8-16-11(18
    )6-7-17-14(21)13(20)15(2,
    3)10-25-26(22,23)24/h4-5,
    13,20H,6-10H2,1-3H3,(H,16
    ,18)(H,17,21)(H2,22,23,24
    )/b5-4+/t13-/m0/s1;
    NQHWDUVVQOKJBX-IHVVCDCBSA-N    		 CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=
    O)(O)O)O; CC=CC(=O)SCCNC(=O)CCNC(=O)[CH]
    (O)C(C)(C)CO[P](O)(O)=O; C/C=C/C(=O)SCCN
    C(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=
    O; C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(
    C)(C)COP(=O)(O)O)O    		 ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate
    14009
    A40
    ZINC000058638479    		 0 C11 H17 N6 O6 P InChI=1S/C11H17N6O6P/c1-1
    3-11-15-9(12)8-10(16-11)1
    7(4-14-8)7-2-5(18)6(23-7)
    3-22-24(19,20)21/h4-7,18H
    ,2-3H2,1H3,(H2,19,20,21)(
    H3,12,13,15,16)/t5-,6+,7+
    /m0/s1;
    CADXCCUKYVHUJO-RRKCRQDMSA-N    		 CNc1nc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O3)c2n1; CNc1nc(c2c(n1)n(cn2)
    [C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N;
    CNc1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)
    O)O)N; CNc1nc(N)c2ncn([CH]3C[CH](O)[CH](
    CO[P](O)(O)=O)O3)c2n1; O=P(O)(O)OCC3OC(n
    2cnc1c(nc(nc12)NC)N)CC3O    		 N2-METHYL 2'-DEOXYADENOSINE 5'-MONOPHOSPHATE
    14010
    A41
    CHEMBL378927
    DB07313
    ZINC000014964411    		 1 C14 H13 N O4 S InChI=1S/C14H13NO4S/c1-10
    -7-8-13(12(9-10)14(16)17)
    15-20(18,19)11-5-3-2-4-6-
    11/h2-9,15H,1H3,(H,16,17);
    HXQLTRSIZRSFTR-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccc(cc1C(=O)O)C)c2ccccc2; Cc1
    ccc(c(c1)C(=O)O)NS(=O)(=O)c2ccccc2; Cc1c
    cc(N[S](=O)(=O)c2ccccc2)c(c1)C(O)=O    		 5-METHYL-2-[(PHENYLSULFONYL)AMINO]BENZOIC ACID
    14011
    A42
    CHEMBL207994
    DB07314
    ZINC000014956359    		 1 C14 H12 Cl N5 O3 InChI=1S/C14H12ClN5O3/c1-
    22-11-4-12(23-2)10(3-9(11
    )15)19-14(21)20-13-7-17-8
    (5-16)6-18-13/h3-4,6-7H,1
    -2H3,(H2,18,19,20,21);
    URQYPXQXSVUVRG-UHFFFAOYSA-N    		 N#Cc1ncc(nc1)NC(=O)Nc2cc(Cl)c(OC)cc2OC;
    COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC;
    COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl    		 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA
    14012
    A43
    ZINC000058632620    		 0 C10 H15 N6 O5 P InChI=1S/C10H15N6O5P/c11-
    5-1-7(21-6(5)2-20-22(17,1
    8)19)16-4-15-8-9(12)13-3-
    14-10(8)16/h3-7H,1-2,11H2
    ,(H2,12,13,14)(H2,17,18,1
    9)/t5-,6+,7+/m0/s1;
    CQMGILZSAPHZQF-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3
    )COP(=O)(O)O)N)N; O=P(O)(O)OCC3OC(n2cnc1
    c(ncnc12)N)CC3N; N[CH]1C[CH](O[CH]1CO[P]
    (O)(O)=O)n2cnc3c(N)ncnc23; c1nc(c2c(n1)n
    (cn2)C3CC(C(O3)COP(=O)(O)O)N)N; N[C@H]1C
    [C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)n
    cnc23    		 3'-AMINO DEOXYADENOSINE 5'-MONOPHOSPHATE
    14013
    A44
    ZINC000058632852    		 0 C13 H20 N5 O8 P InChI=1S/C13H20N5O8P/c1-2
    3-2-3-24-10-9(19)7(4-25-2
    7(20,21)22)26-13(10)18-6-
    17-8-11(14)15-5-16-12(8)1
    8/h5-7,9-10,13,19H,2-4H2,
    1H3,(H2,14,15,16)(H2,20,2
    1,22)/t7-,9-,10-,13-/m1/s
    1;
    SZPMFMOOEUYAMU-QYVSTXNMSA-N    		 COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O
    )O[C@H]1n2cnc3c(N)ncnc23; COCCOC1C(C(OC1
    n2cnc3c2ncnc3N)COP(=O)(O)O)O; O=P(O)(O)O
    CC3OC(n2cnc1c(ncnc12)N)C(OCCOC)C3O; COCC
    O[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc
    3N)COP(=O)(O)O)O; COCCO[CH]1[CH](O)[CH](
    CO[P](O)(O)=O)O[CH]1n2cnc3c(N)ncnc23    		 2'-O-METHYOXYETHYL-ADENOSINE 5'-MONOPHOSPHATE
    14014
    A45
    CHEMBL265758
    DB01906
    ZINC000006535065    		 1 C11 H8 N6 O3 InChI=1S/C11H8N6O3/c12-11
    -13-8-7(9(18)14-11)15-17(
    16-8)6-3-1-2-5(4-6)10(19)
    20/h1-4H,(H,19,20)(H3,12,
    13,14,16,18);
    KNLLRZNGRRRPEW-UHFFFAOYSA-N    		 Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(O)=O; O=C
    (O)c1cc(ccc1)n2nc3nc(nc(O)c3n2)N; c1cc(c
    c(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O    		 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID
    14015
    A46
    DB07315
    ZINC000013975043    		 4 C17 H15 Cl N2 O3 InChI=1S/C17H15ClN2O3/c18
    -12-3-6-14-11(7-12)8-15(2
    0-14)17(23)19-13-4-1-10(2
    -5-13)16(22)9-21/h1-8,16,
    20-22H,9H2,(H,19,23)/t16-
    /m0/s1;
    SHCHFGSUYJUEBR-INIZCTEOSA-N    		 OC[C@H](O)c1ccc(NC(=O)c2[nH]c3ccc(Cl)cc3
    c2)cc1; OC[CH](O)c1ccc(NC(=O)c2[nH]c3ccc
    (Cl)cc3c2)cc1; c1cc(ccc1[C@H](CO)O)NC(=O
    )c2cc3cc(ccc3[nH]2)Cl; Clc1cc2c(cc1)nc(c
    2)C(=O)Nc3ccc(cc3)C(O)CO; c1cc(ccc1C(CO)
    O)NC(=O)c2cc3cc(ccc3[nH]2)Cl    		 5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide
    14016
    A47
    ZINC000058632856    		 0 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-2
    1-15-10-9-11(13-4-12-10)1
    6(5-14-9)8-2-6(17)7(23-8)
    3-22-24(18,19)20/h4-8,17H
    ,2-3H2,1H3,(H,12,13,15)(H
    2,18,19,20)/t6-,7+,8+/m0/
    s1;
    QJYOZLCAFJUNMR-XLPZGREQSA-N    		 CONc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)
    O)O; CONc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([
    C@H](O3)COP(=O)(O)O)O; CONc1ncnc2n(cnc12
    )[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3; CON
    c1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c2n
    cnc1NOC)CC3O    		 N6-METHOXY ADENOSINE 5'-MONOPHOSPHATE
    14017
    A48
    CHEMBL1230722
    ZINC000195359629    		 2 C26 H29 B F3 N O InChI=1S/C26H29BF3NO/c1-1
    6-11-18(3)24(19(4)12-16)2
    7(25-20(5)13-17(2)14-21(2
    5)6)31(15-26(28,29)30)22-
    7-9-23(32)10-8-22/h7-14,3
    2H,15H2,1-6H3;
    DWBQXWOHSLDMOS-UHFFFAOYSA-N    		 Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(
    C)cc(C)cc3C)c(C)c1; B(c1c(cc(cc1C)C)C)(c
    2c(cc(cc2C)C)C)N(CC(F)(F)F)c3ccc(cc3)O;
    FC(F)(F)CN(c1ccc(O)cc1)B(c2c(cc(cc2C)C)C
    )c3c(cc(cc3C)C)C    		 4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL;
    (N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORANE
    14018
    A49
    CHEMBL453620
    DB07316
    ZINC000037868583    		 1 C23 H30 F3 N3 O3 InChI=1S/C23H30F3N3O3/c1-
    21(32,23(24,25)26)16-4-2-
    15(3-5-16)19(30)29(17-6-7
    -17)18-8-12-28(13-9-18)14
    -22(10-11-22)20(27)31/h2-
    5,17-18,32H,6-14H2,1H3,(H
    2,27,31)/t21-/m0/s1;
    FAVXIEFZKPJZRT-NRFANRHFSA-N    		 C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3
    )CC4(CC4)C(N)=O)C(F)(F)F; C[C@](O)(c1ccc
    (cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(N)
    =O)C(F)(F)F; CC(c1ccc(cc1)C(=O)N(C2CC2)C
    3CCN(CC3)CC4(CC4)C(=O)N)(C(F)(F)F)O; FC(
    F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCN(CC2(C(=
    O)N)CC2)CC3)C4CC4)C; C[C@](c1ccc(cc1)C(=
    O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(=O)N)(C(F)
    (F)F)O    		 N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
    14019
    A4A
    CHEMBL603073    		 0 C16 H9 N O3 InChI=1S/C16H9NO3/c18-16-
    10-6-12-15(20-7-19-12)14-
    9-4-2-1-3-8(9)5-11(17-16)
    13(10)14/h1-6H,7H2,(H,17,
    18);
    KPVDACWQNCRKTG-UHFFFAOYSA-N    		 O=C1Nc2cc3ccccc3c4c5OCOc5cc1c24; c1ccc2c
    (c1)cc3c4c2c5c(cc4C(=O)N3)OCO5; O=C3Nc4c
    2c(c1OCOc1cc23)c5c(c4)cccc5    		 [1,3]benzodioxolo[6,5,4-cd]benzo[f]indol-5(6H)-one;
    Aristolactam II
    14020
    A4B
    CHEMBL4225463    		 1 C14 H14 Cl N O InChI=1S/C14H14ClNO/c1-17
    -14-5-3-2-4-12(14)11-7-6-
    10(9-16)8-13(11)15/h2-8H,
    9,16H2,1H3;
    LRYGKGSWWOPVKM-UHFFFAOYSA-N    		 COc1ccccc1c2ccc(cc2Cl)CN; COc1ccccc1c2cc
    c(CN)cc2Cl    		 [3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine
    14021
    A4C
    CHEMBL345716
    ZINC000027653455    		 0 C42 H50 N8 O2 InChI=1S/C42H50N8O2/c1-49
    (2)27-25-45-41(51)33-19-1
    3-17-31-37(29-15-7-9-21-3
    5(29)47-39(31)33)43-23-11
    -5-6-12-24-44-38-30-16-8-
    10-22-36(30)48-40-32(38)1
    8-14-20-34(40)42(52)46-26
    -28-50(3)4/h7-10,13-22H,5
    -6,11-12,23-28H2,1-4H3,(H
    ,43,47)(H,44,48)(H,45,51)
    (H,46,52);
    ATHNVLFOCKEETH-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2NCCCCCC
    Nc4c5ccccc5nc6c4cccc6C(=O)NCCN(C)C; CN(C
    )CCNC(=O)c1cccc2c(NCCCCCCNc3c4ccccc4nc5c
    (cccc35)C(=O)NCCN(C)C)c6ccccc6nc12; O=C(
    NCCN(C)C)c3c2nc1c(cccc1)c(c2ccc3)NCCCCCC
    Nc4c6c(nc5c4cccc5C(=O)NCCN(C)C)cccc6    		 9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ETHYL]ACRIDINE-4-CARBOXAMIDE}
    14022
    A4D
    CHEMBL1230723
    ZINC000005139067    		 2 C10 H13 N5 O3 S InChI=1S/C10H13N5O3S/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(17)6(16)4(1-19)18-1
    0/h2-4,6-7,10,16-17,19H,1
    H2,(H2,11,12,13)/t4-,6-,7
    -,10-/m1/s1;
    HLJHWWUZHBUUAC-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS)[C@@H](
    O)[C@H]3O; Nc1ncnc2n(cnc12)[CH]3O[CH](CS
    )[CH](O)[CH]3O; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)CS)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[
    C@@H]([C@@H]([C@H](O3)CS)O)O)N; n2c1c(nc
    nc1n(c2)C3OC(C(O)C3O)CS)N    		 5'-thioadenosine
    14023
    A4E    		 2 C30 H43 F N5 O3 InChI=1S/C30H42FN5O3/c1-2
    0-14-35(25(13-32-20)15-34
    -9-10-39-18-21(34)2)16-28
    (38)36-19-30(3,4)29-27(36
    )12-23(26(17-37)33-29)11-
    22-5-7-24(31)8-6-22/h5-8,
    12,20-21,25,32,37H,9-11,1
    3-19H2,1-4H3/p+1/t20-,21-
    ,25-/m1/s1;
    YCXOHEXZVKOGEV-DNRQZRRGSA-O    		 CC1CN(C(C[NH2+]1)CN2CCOCC2C)CC(=O)N3CC(c
    4c3cc(c(n4)CO)Cc5ccc(cc5)F)(C)C; C[C@@H]
    1CN([C@H](C[NH2+]1)CN2CCOC[C@H]2C)CC(=O)
    N3CC(c4c3cc(c(n4)CO)Cc5ccc(cc5)F)(C)C; C
    [C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4c
    cc(F)cc4)cc23)[C@H](C[NH2+]1)CN5CCOC[C@H
    ]5C; C[CH]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(
    Cc4ccc(F)cc4)cc23)[CH](C[NH2+]1)CN5CCOC[
    CH]5C    		 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
    14024
    A4F
    CHEMBL1315872
    ZINC000005223920    		 1 C20 H13 N O5 InChI=1S/C20H13NO5/c21-10
    -1-4-13(16(7-10)20(24)25)
    19-14-5-2-11(22)8-17(14)2
    6-18-9-12(23)3-6-15(18)19
    /h1-9,22H,21H2,(H,24,25);
    UTUYQGGHTUQHQQ-UHFFFAOYSA-N    		 Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4c
    c(O)ccc24; c1cc(c(cc1N)C(=O)O)C2=C3C=CC(
    =O)C=C3Oc4c2ccc(c4)O; OC(c1cc(N)ccc1C2=C
    4C=CC(C=C4Oc3c2ccc(c3)O)=O)=O    		 5-amino-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid;
    5-aminofluorescein
    14025
    A4G
    CHEMBL4086173    		 3 C13 H18 N4 O InChI=1S/C13H18N4O/c1-9-5
    -14-12-11(9)13(16-8-15-12
    )17-4-2-3-10(6-17)7-18/h5
    ,8,10,18H,2-4,6-7H2,1H3,(
    H,14,15,16)/t10-/m1/s1;
    YDGQZYCXWPQCTM-SNVBAGLBSA-N    		 Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12; n2
    c1ncc(C)c1c(nc2)N3CCCC(CO)C3; Cc1c[nH]c2
    c1c(ncn2)N3CCCC(C3)CO; Cc1c[nH]c2c1c(ncn
    2)N3CCC[C@H](C3)CO; Cc1c[nH]c2ncnc(N3CCC
    [CH](CO)C3)c12    		 [(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
    14026
    A4H    		 1 C17 H22 O4 InChI=1S/C17H22O4/c1-11-8
    -14(18)10-16(2,3)17(11,21
    )7-6-13(9-15(19)20)12-4-5
    -12/h6-9,12,21H,4-5,10H2,
    1-3H3,(H,19,20)/b7-6+,13-
    9+/t17-/m1/s1;
    HKEUSUYMMUPOQP-PZUGTFMISA-N    		 CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C2C
    C2)O)(C)C; CC1=CC(=O)CC(C)(C)[C]1(O)C=CC
    (=CC(O)=O)C2CC2; CC1=CC(=O)CC(C1(C=CC(=C
    C(=O)O)C2CC2)O)(C)C; CC1=CC(=O)CC(C)(C)[
    C@@]1(O)\C=C\C(=C/C(O)=O)C2CC2    		 (2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid
    14027
    A4I
    CHEMBL1201182
    DB06287    		 8 C56 H87 N O16 InChI=1S/C56H87NO16/c1-33
    -17-13-12-14-18-34(2)45(6
    8-9)29-41-22-20-39(7)56(6
    7,73-41)51(63)52(64)57-24
    -16-15-19-42(57)53(65)71-
    46(30-43(60)35(3)26-38(6)
    49(62)50(70-11)48(61)37(5
    )25-33)36(4)27-40-21-23-4
    4(47(28-40)69-10)72-54(66
    )55(8,31-58)32-59/h12-14,
    17-18,26,33,35-37,39-42,4
    4-47,49-50,58-59,62,67H,1
    5-16,19-25,27-32H2,1-11H3
    /b14-12+,17-13+,34-18+,38
    -26+/t33-,35-,36-,37-,39-
    ,40+,41+,42+,44-,45+,46+,
    47-,49-,50+,56-/m1/s1;
    CBPNZQVSJQDFBE-FUXHJELOSA-N    		 CC(CO)(CO)C(=O)OC1CCC(CC1OC)CC(C)C1OC(=O
    )C2CCCCN2C(=O)C(=O)C2(O)OC(CC(OC)C(C)=CC
    =CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(
    =O)C1)CCC2C; CO[C@@H]1C[C@@H](CC[C@H]1OC
    (=O)C(C)(CO)CO)C[C@@H](C)[C@@H]2CC(=O)[C
    @H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C
    @H](C)C[C@H](C)/C=C/C=C/C=C(C)/[C@H](C[C
    @@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4
    CCCC[C@H]4C(=O)O2)OC; CC1CCC2CC(C(=CC=CC
    =CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CC
    CCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC
    )OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC; CO[
    CH]1C[CH](CC[CH]1OC(=O)C(C)(CO)CO)C[CH](
    C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC
    )C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[
    CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[
    CH]4C(=O)O2)OC; C[C@@H]1CC[C@H]2C[C@@H](
    /C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([
    C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@
    H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C
    [C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(C
    O)CO)C)/C)O)OC)C)C)/C)OC    		 (1R,2R,4S)-4-{(2R)-2-[(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30S,34aS)-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-1,5,11,28,29-pentaoxo-1,4,5,6,9,10,11,12,13,14,21,22,23,24,25,26,27,28,29,31,32,33,34,34a-tetracosahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontin-3-yl]propyl}-2-methoxycyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;
    Temsirolimus
    14028
    A4J
    CHEMBL4070442    		 2 C16 H19 F3 N4 O3 InChI=1S/C16H19F3N4O3/c1-
    15(26)2-3-22(8-15)14-9(5-
    20)10(16(17,18)19)4-13(21
    -14)23-6-11(24)12(25)7-23
    /h4,11-12,24-26H,2-3,6-8H
    2,1H3/t11-,12-,15-/m0/s1;
    FAXXYODRCHXHTQ-HUBLWGQQSA-N    		 C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3
    C[CH](O)[CH](O)C3; C[C@]1(O)CCN(C1)c2nc(
    cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@@H](O)C3
    ; N1(CC(C(O)C1)O)c2nc(c(c(c2)C(F)(F)F)C#
    N)N3CCC(C)(C3)O; CC1(CCN(C1)c2c(c(cc(n2)
    N3CC(C(C3)O)O)C(F)(F)F)C#N)O; C[C@@]1(CC
    N(C1)c2c(c(cc(n2)N3C[C@@H]([C@H](C3)O)O)
    C(F)(F)F)C#N)O    		 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
    14029
    A4K    		 1 C15 H15 F3 O4 InChI=1S/C15H15F3O4/c1-9-
    6-11(19)8-13(2,3)14(9,22)
    5-4-10(7-12(20)21)15(16,1
    7)18/h6-7,22H,8H2,1-3H3,(
    H,20,21)/b10-7+/t14-/m1/s
    1;
    CQNKVZZCXKPIPC-DNGMOHDESA-N    		 CC1=CC(=O)CC(C1(C#CC(=CC(=O)O)C(F)(F)F)O
    )(C)C; CC1=CC(=O)CC([C@]1(C#C/C(=C\C(=O)
    O)/C(F)(F)F)O)(C)C; CC1=CC(=O)CC(C)(C)[C
    @@]1(O)C#C\C(=C/C(O)=O)C(F)(F)F; CC1=CC(
    =O)CC(C)(C)[C]1(O)C#CC(=CC(O)=O)C(F)(F)F    		 (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid
    14030
    A4L    		 0 C46 H73 Cl N11 O7 InChI=1S/C46H72ClN11O7/c1
    -30(60)53-39(16-7-12-26-5
    2-42-34-20-18-31(47)27-41
    (34)54-36-21-19-33(65-2)2
    8-35(36)42)45(63)55-37(14
    -4-9-23-49)43(61)44(62)38
    (15-5-10-24-50)56-46(64)4
    0(17-6-11-25-51)58-57-32(
    29-59)13-3-8-22-48/h18-21
    ,27-29,32,37-40,57-58H,3-
    17,22-26,48-51H2,1-2H3,(H
    ,52,54)(H,53,60)(H,55,63)
    (H,56,64)/p+1/t32?,37?,38
    ?,39-,40?/m1/s1;
    UBQMMWHASWFFFO-QDCRQMTFSA-O    		 COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[CH](NC(
    C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(
    =O)C(CCCCN)NNC(CCCCN)C=O)c2c1; COc1ccc2[
    nH+]c3cc(Cl)ccc3c(NCCCC[C@@H](NC(C)=O)C(
    =O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CC
    CCN)NNC(CCCCN)C=O)c2c1; CC(=O)NC(CCCCNc1
    c2ccc(cc2[nH+]c3c1cc(cc3)OC)Cl)C(=O)NC(C
    CCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC
    (CCCCN)C=O; CC(=O)N[C@H](CCCCNc1c2ccc(cc
    2[nH+]c3c1cc(cc3)OC)Cl)C(=O)N[C@H](CCCCN
    )C(=O)C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN
    )NN[C@@H](CCCCN)C=O; O=CC(NNC(C(=O)NC(C(
    =O)C(=O)C(NC(=O)C(NC(=O)C)CCCCNc2c1cc(OC
    )ccc1[nH+]c3c2ccc(Cl)c3)CCCCN)CCCCN)CCCC
    N)CCCCN    		 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMINO-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL)AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXYL)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM
    14031
    A4M
    CHEMBL4439045    		 1 C26 H38 N10 O InChI=1S/C26H38N10O/c1-18
    -29-24(27)23-25(30-18)36(
    17-28-23)21-15-35(16-21)2
    6(37)22-13-20(32(2)31-22)
    14-33-9-11-34(12-10-33)19
    -7-5-3-4-6-8-19/h13,17,19
    ,21H,3-12,14-16H2,1-2H3,(
    H2,27,29,30);
    YBGLVGMKTGYRQH-UHFFFAOYSA-N    		 Cc1nc(c2c(n1)n(cn2)C3CN(C3)C(=O)c4cc(n(n
    4)C)CN5CCN(CC5)C6CCCCCC6)N; c21c(nc(nc1n
    (cn2)C6CN(C(c5cc(CN4CCN(C3CCCCCC3)CC4)n(
    C)n5)=O)C6)C)N; Cn1nc(cc1CN2CCN(CC2)C3CC
    CCCC3)C(=O)N4CC(C4)n5cnc6c(N)nc(C)nc56    		 [3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone
    14032
    A4N
    CHEMBL4227626    		 4 C14 H14 Cl N InChI=1S/C14H14ClN/c1-10-
    4-2-3-5-12(10)13-7-6-11(9
    -16)8-14(13)15/h2-8H,9,16
    H2,1H3;
    KEDHDUMTTSHKCU-UHFFFAOYSA-N    		 Cc1ccccc1c2ccc(cc2Cl)CN; Cc1ccccc1c2ccc(
    CN)cc2Cl    		 [3-chloranyl-4-(2-methylphenyl)phenyl]methanamine
    14033
    A4O
    CHEMBL243127
    ZINC000000130919    		 1 C8 H9 N3 O2 S InChI=1S/C8H9N3O2S/c9-8(1
    4)11-10-4-5-1-2-6(12)3-7(
    5)13/h1-4,12-13H,(H3,9,11
    ,14)/b10-4+;
    DZTQPWJXTVXKJK-ONNFQVAWSA-N    		 NC(=S)NN=Cc1ccc(O)cc1O; c1cc(c(cc1O)O)C=
    NNC(=S)N; c1cc(c(cc1O)O)/C=N/NC(=S)N; NC
    (=S)N/N=C/c1ccc(O)cc1O    		 N-(2,4-dihydroxybenzylidene)-thiosemicarbazone;
    1-[(E)-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea
    14034
    A4P
    DB04158
    ZINC000098208626    		 1 C17 H24 N10 O17 P4 InChI=1S/C17H24N10O17P4/c
    18-12-8-14(22-4-21-12)27(
    5-23-8)16-11(29)10(28)7(4
    1-16)3-40-46(33,34)43-48(
    37,38)44-47(35,36)42-45(3
    1,32)39-2-6-1-20-13-9(24-
    6)15(30)26-17(19)25-13/h4
    -5,7,10-11,16,28-29H,1-3H
    2,(H,31,32)(H,33,34)(H,35
    ,36)(H,37,38)(H2,18,21,22
    )(H4,19,20,25,26,30)/t7-,
    10-,11-,16-/m1/s1;
    ZKRKFZJAQKKHKL-SUGPNEFASA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)O[P@@]
    (=O)(O)O[P@@](=O)(O)OCC4=NC5=C(NC4)N=C(N
    C5=O)N)O)O)N; O=C2NC(=NC=1NCC(=NC=12)COP
    (=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5OC
    (n4cnc3c(ncnc34)N)C(O)C5O)N; NC1=NC2=C(N
    =C(CN2)CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n
    4cnc5c(N)ncnc45)C(=O)N1; NC1=NC2=C(N=C(C
    N2)CO[P@@](O)(=O)O[P@@](O)(=O)O[P@@](O)(
    =O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[
    C@@H]3O)n4cnc5c(N)ncnc45)C(=O)N1; c1nc(c
    2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(
    O)OP(=O)(O)OP(=O)(O)OCC4=NC5=C(NC4)N=C(N
    C5=O)N)O)O)N    		 6-(ADENOSINE TETRAPHOSPHATE-METHYL)-7,8-DIHYDROPTERIN
    14035
    A4Q
    CHEMBL4224990    		 3 C15 H16 Cl N InChI=1S/C15H16ClN/c1-2-1
    2-5-3-4-6-13(12)14-8-7-11
    (10-17)9-15(14)16/h3-9H,2
    ,10,17H2,1H3;
    VCAZMKAHPZWESR-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(cc2Cl)CN; CCc1ccccc1c2cc
    c(CN)cc2Cl    		 [3-chloranyl-4-(2-ethylphenyl)phenyl]methanamine
    14036
    A4R
    CHEMBL4238063    		 2 C26 H39 N5 O S InChI=1S/C26H39N5OS/c1-17
    (2)25-29-28-18(3)31(25)22
    -15-20-10-11-21(16-22)30(
    20)13-12-23(24-9-6-14-33-
    24)27-26(32)19-7-4-5-8-19
    /h6,9,14,17,19-23H,4-5,7-
    8,10-13,15-16H2,1-3H3,(H,
    27,32)/t20-,21+,22-,23-/m
    0/s1;
    FKHCEPANSGYZPM-BJESRGMDSA-N    		 CC(C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC
    [CH](NC(=O)C4CCCC4)c5sccc5; Cc1nnc(n1C2C
    C3CCC(C2)N3CCC(c4cccs4)NC(=O)C5CCCC5)C(C
    )C; CC(C)c1nnc(C)n1[C@H]2C[C@@H]3CC[C@H]
    (C2)N3CC[C@H](NC(=O)C4CCCC4)c5sccc5; Cc1
    nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4
    cccs4)NC(=O)C5CCCC5)C(C)C; Cc1nnc(n1C2CC
    3CCC(C2)N3CCC(NC(=O)C4CCCC4)c5cccs5)C(C)
    C    		 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-2-yl)propyl]cyclopentanecarboxamide
    14037
    A4S
    CHEMBL2009270    		 1 C16 H25 N O7 P2 InChI=1S/C16H25NO7P2/c1-1
    4(11-12-23-26(21,22)24-25
    (18,19)20)7-6-8-15(2)13-1
    7-16-9-4-3-5-10-16/h3-5,8
    -11,17H,6-7,12-13H2,1-2H3
    ,(H,21,22)(H2,18,19,20)/b
    14-11+,15-8+;
    HODAIPJPJAZJEY-GGQZXFEVSA-N    		 C/C(=C\COP(=O)(O)OP(=O)(O)O)/CCC=C(C)CNc
    1ccccc1; CC(CCC=C(C)CNc1ccccc1)=CCO[P](O
    )(=O)O[P](O)(O)=O; O=P(O)(O)OP(=O)(O)OC/
    C=C(\C)CC/C=C(/CNc1ccccc1)C; CC(\CC\C=C(
    C)\CNc1ccccc1)=C/CO[P](O)(=O)O[P](O)(O)=
    O; CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)CNc
    1ccccc1    		 (2E,6E)-3,7-dimethyl-8-(phenylamino)octa-2,6-dien-1-yl trihydrogen diphosphate;
    anilinogeranyl diphosphate
    14038
    A4T
    CHEMBL4225845    		 1 C13 H11 Cl F N InChI=1S/C13H11ClFN/c14-1
    2-7-9(8-16)5-6-10(12)11-3
    -1-2-4-13(11)15/h1-7H,8,1
    6H2;
    RDVSUVUAPHOYAU-UHFFFAOYSA-N    		 c1ccc(c(c1)c2ccc(cc2Cl)CN)F; NCc1ccc(c(C
    l)c1)c2ccccc2F    		 [3-chloranyl-4-(2-fluorophenyl)phenyl]methanamine
    14039
    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
    14040
    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
    14041
    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
    14042
    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
    14043
    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
    14044
    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
    14045
    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
    14046
    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
    14047
    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
    14048
    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
    14049
    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
    14050
    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
    14051
    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
    14052
    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
    14053
    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
    14054
    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
    14055
    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
    14056
    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
    14057
    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
    14058
    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
    14059
    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
    14060
    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
    14061
    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
    14062
    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
    14063
    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
    14064
    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
    14065
    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
    14066
    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
    14067
    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
    14068
    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
    14069
    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
    14070
    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
    14071
    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
    14072
    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
    14073
    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
    14074
    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
    14075
    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
    14076
    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
    14077
    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
    14078
    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
    14079
    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
    14080
    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
    14081
    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
    14082
    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
    14083
    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
    14084
    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
    14085
    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
    14086
    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
    14087
    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
    14088
    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
    14089
    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
    14090
    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
    14091
    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
    14092
    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
    14093
    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
    14094
    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
    14095
    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
    14096
    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
    14097
    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
    14098
    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
    14099
    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
    14100
    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
    14101
    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
    14102
    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
    14103
    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
    14104
    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
    14105
    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
    14106
    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
    14107
    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
    14108
    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
    14109
    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
    14110
    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
    14111
    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
    14112
    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
    14113
    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
    14114
    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
    14115
    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
    14116
    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
    14117
    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
    14118
    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
    14119
    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
    14120
    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
    14121
    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
    14122
    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
    14123
    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
    14124
    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
    14125
    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
    14126
    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
    14127
    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
    14128
    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
    14129
    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
    14130
    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
    14131
    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
    14132
    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
    14133
    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
    14134
    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
    14135
    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
    14136
    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
    14137
    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
    14138
    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
    14139
    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
    14140
    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
    14141
    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
    14142
    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
    14143
    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
    14144
    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
    14145
    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
    14146
    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
    14147
    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
    14148
    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
    14149
    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
    14150
    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)
    14151
    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
    14152
    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
    14153
    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
    14154
    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
    14155
    A86
    DB15462    		 1061 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
    14156
    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
    14157
    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
    14158
    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
    14159
    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
    14160
    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
    14161
    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
    14162
    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
    14163
    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
    14164
    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
    14165
    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
    14166
    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
    14167
    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
    14168
    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
    14169
    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
    14170
    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
    14171
    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
    14172
    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
    14173
    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
    14174
    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
    14175
    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
    14176
    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
    14177
    A8S
    CHEMBL288040
    DB16829
    ZINC000004492870    		 51 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
    14178
    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
    14179
    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
    14180
    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
    14181
    A8W
    CHEMBL1179605
    ZINC000005167145    		 10 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
    14182
    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
    14183
    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
    14184
    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
    14185
    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
    14186
    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
    14187
    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
    14188
    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
    14189
    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
    14190
    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
    14191
    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
    14192
    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
    14193
    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
    14194
    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
    14195
    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
    14196
    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
    14197
    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
    14198
    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
    14199
    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
    14200
    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
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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