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

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    14801 AQH
    ZINC000263620659    		 12 C17 H27 N5 O16 P2 InChI=1S/C17H27N5O16P2/c1
    8-14-7-15(20-3-19-14)22(4
    -21-7)16-11(28)8(25)6(35-
    16)2-34-39(30,31)38-40(32
    ,33)37-17-12(29)9(26)10(2
    7)13(36-17)5(24)1-23/h3-6
    ,8-13,16-17,23-29H,1-2H2,
    (H,30,31)(H,32,33)(H2,18,
    19,20)/t5-,6-,8-,9-,10-,1
    1-,12-,13+,16-,17-/m1/s1;
    KMSFWBYFWSKGGR-GZNZTODLSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]
    ([C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)
    O)O)O)N; O=P(OP(=O)(OC1OC(C(O)C(O)C1O)C(
    O)CO)O)(OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)
    O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=
    O)O[P](O)(=O)O[CH]4O[CH]([CH](O)CO)[CH](
    O)[CH](O)[CH]4O)[CH](O)[CH]3O; Nc1ncnc2n
    (cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)
    (=O)O[C@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C
    @@H](O)[C@H]4O)[C@@H](O)[C@H]3O; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O
    )OC4C(C(C(C(O4)C(CO)O)O)O)O)O)O)N    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate
    14802 AQI
    CHEMBL5203058    		 2 C13 H8 F N O6 InChI=1S/C13H8FNO6/c14-8-
    1-6(2-9(16)5-8)12(18)7-3-
    10(15(20)21)13(19)11(17)4
    -7/h1-5,16-17,19H;
    UHVIBVZISWKHAF-UHFFFAOYSA-N    		 Oc1cc(F)cc(c1)C(=O)c2cc(O)c(O)c(c2)[N+](
    [O-])=O; c1c(cc(cc1O)F)C(=O)c2cc(c(c(c2)
    O)O)[N+](=O)[O-]    		 (3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone;
    (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone
    14803 AQJ
    ZINC000008214478    		 0 C28 H47 N O8 InChI=1S/C28H47NO8/c1-10-
    22-28(7,34)12-11-21(30)15
    (2)13-16(3)25(18(5)23(31)
    19(6)26(33)36-22)37-27-24
    (32)20(29(8)9)14-17(4)35-
    27/h11-12,15-20,22,24-25,
    27,32,34H,10,13-14H2,1-9H
    3/b12-11+/t15-,16+,17-,18
    +,19-,20+,22-,24-,25+,27+
    ,28+/m1/s1;
    UZQBOFAUUTZOQE-VSLWXVDYSA-N    		 CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H
    ](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C
    )[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O;
    CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[
    CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](C)C[
    CH](C)C(=O)C=C[C]1(C)O; CCC1C(C=CC(=O)C(
    CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C
    )N(C)C)O)C)C)(C)O; C1(OC(C(C)C(C(C)C(C(C
    )CC(C(C=CC1(C)O)=O)C)OC2C(C(CC(C)O2)N(C)
    C)O)=O)=O)CC; CC[C@@H]1[C@@](/C=C/C(=O)[
    C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(
    =O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)
    C)N(C)C)O)C)C)(C)O    		 (3R,5R,6S,7S,9R,11E,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside;
    Pikromycin
    14804 AQK 2 C7 H14 N2 O4 InChI=1S/C7H14N2O4/c8-3-1
    -2-5(7(12)13)9-4-6(10)11/
    h5,9H,1-4,8H2,(H,10,11)(H
    ,12,13)/t5-/m0/s1;
    YVSBHPGVGNJMHM-YFKPBYRVSA-N    		 NCCC[CH](NCC(O)=O)C(O)=O; NCCC[C@H](NCC(
    O)=O)C(O)=O; C(CC(C(=O)O)NCC(=O)O)CN; C(
    C[C@@H](C(=O)O)NCC(=O)O)CN    		 (2~{S})-5-azanyl-2-(2-hydroxy-2-oxoethylamino)pentanoic acid
    14805 AQL 2 C30 H29 N O6 InChI=1S/C30H29NO6/c1-17(
    2)6-7-20-25-23(14-21(32)2
    8(20)34-5)36-24-15-22-19(
    8-11-30(3,4)37-22)29(26(2
    4)27(25)33)35-16-18-9-12-
    31-13-10-18/h6,8-15,32H,7
    ,16H2,1-5H3;
    REKLCXXJHWMMFP-UHFFFAOYSA-N    		 COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCc5ccnc
    c5)c3C(=O)c2c1CC=C(C)C; CC(=CCc1c2c(cc(c
    1OC)O)Oc3cc4c(c(c3C2=O)OCc5ccncc5)C=CC(O
    4)(C)C)C    		 8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
    14806 AQM
    CHEMBL2403820
    ZINC000096273047    		 2 C36 H43 N11 O2 InChI=1S/C36H43N11O2/c1-3
    6(2,3)31-22-32(47(44-31)2
    8-7-5-6-24(37)20-28)43-35
    (49)42-26-10-8-25(9-11-26
    )41-34-29-21-27(12-13-30(
    29)38-23-39-34)40-33(48)1
    4-15-46-18-16-45(4)17-19-
    46/h5-13,20-23H,14-19,37H
    2,1-4H3,(H,40,48)(H,38,39
    ,41)(H2,42,43,49);
    SIXVDPYFTBZLMQ-UHFFFAOYSA-N    		 CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3c
    cc(cc3)Nc4c5cc(ccc5ncn4)NC(=O)CCN6CCN(CC
    6)C; O=C(Nc5cc1c(ncnc1Nc2ccc(cc2)NC(=O)N
    c4cc(nn4c3cc(ccc3)N)C(C)(C)C)cc5)CCN6CCN
    (C)CC6; CN1CCN(CC1)CCC(=O)Nc2ccc3ncnc(Nc
    4ccc(NC(=O)Nc5cc(nn5c6cccc(N)c6)C(C)(C)C
    )cc4)c3c2    		 N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide
    14807 AQN
    CHEMBL3305895
    ZINC000003875860    		 4 C14 H8 O5 S InChI=1S/C14H8O5S/c15-13-
    9-3-1-2-4-10(9)14(16)12-7
    -8(20(17,18)19)5-6-11(12)
    13/h1-7H,(H,17,18,19);
    MMNWSHJJPDXKCH-UHFFFAOYSA-N    		 O[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
    ; c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O
    )O; O=S(=O)(O)c3ccc2C(=O)c1c(cccc1)C(=O)
    c2c3    		 9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
    14808 AQO
    CHEMBL6993
    DB03780
    ZINC000013514509    		 3 C8 H7 N3 O InChI=1S/C8H7N3O/c9-8-10-
    6-4-2-1-3-5(6)7(12)11-8/h
    1-4H,(H3,9,10,11,12);
    SDTFBAXSPXZDKC-UHFFFAOYSA-N    		 NC1=Nc2ccccc2C(=O)N1; O=C1c2c(N=C(N1)N)c
    ccc2; c1ccc2c(c1)C(=O)NC(=N2)N    		 2-AMINOQUINAZOLIN-4(3H)-ONE
    14809 AQP
    CHEMBL490984
    ZINC000008551576    		 2 C10 H17 N5 O16 P4 InChI=1S/C10H17N5O16P4/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(28-10)1
    -27-33(21,22)30-35(25,26)
    31-34(23,24)29-32(18,19)2
    0/h2-4,6-7,10,16-17H,1H2,
    (H,21,22)(H,23,24)(H,25,2
    6)(H2,11,12,13)(H2,18,19,
    20)/t4-,6-,7-,10-/m1/s1;
    WWMWAMFHUSTZTA-KQYNXXCUSA-N    		 O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3
    OC(n2cnc1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(c
    nc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O
    )(=O)O[P@](O)(=O)O[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)CO[P@](=O)(O)O[P@@](=O)(O
    )O[P@@](=O)(O)OP(=O)(O)O)O)O)N; c1nc(c2c
    (n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)
    OP(=O)(O)OP(=O)(O)O)O)O)N; Nc1ncnc2n(cnc
    12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P
    ](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O    		 ADENOSINE-5'-TETRAPHOSPHATE
    14810 AQQ
    ZINC000002522560    		 2 C8 H16 N2 O4 InChI=1S/C8H16N2O4/c1-5(7
    (11)12)10-6(8(13)14)3-2-4
    -9/h5-6,10H,2-4,9H2,1H3,(
    H,11,12)(H,13,14)/t5-,6+/
    m1/s1;
    ZQKXJZFWRBQTIO-RITPCOANSA-N    		 C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O; CC(C(
    =O)O)NC(CCCN)C(=O)O; C[CH](N[CH](CCCN)C(
    O)=O)C(O)=O; C[C@@H](N[C@@H](CCCN)C(O)=O
    )C(O)=O    		 (2~{S})-5-azanyl-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentanoic acid
    14811 AQR
    CHEMBL301982
    ZINC000019795938    		 2 C29 H38 O4 InChI=1S/C29H38O4/c1-17-1
    8-7-8-21-27(4,19(18)15-20
    (30)23(17)31)12-14-29(6)2
    2-16-26(3,24(32)33)10-9-2
    5(22,2)11-13-28(21,29)5/h
    7-8,15,22,31H,9-14,16H2,1
    -6H3,(H,32,33)/t22-,25-,2
    6-,27+,28-,29+/m1/s1;
    KQJSQWZMSAGSHN-JJWQIEBTSA-N    		 CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C
    4CC(CC5)(C)C(=O)O)C)C)C)C)O; CC1=C(O)C(=
    O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]
    5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O; C
    C1=C(O)C(=O)C=C2C1=CC=C3[C]2(C)CC[C]4(C)
    [CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O; C
    C1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@
    @]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C
    )C)C)C)O; C1=C2C(C(C)=C(C1=O)O)=CC=C3C4(
    C(CCC23C)(C5C(CC4)(CCC(C5)(C(=O)O)C)C)C)
    C    		 (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid
    14812 AQS 0 C20 H25 N3 O4 S InChI=1S/C20H23N3O4S/c21-
    9-3-11-23(12-4-10-22)28(2
    6,27)14-7-8-17-18(13-14)2
    0(25)16-6-2-1-5-15(16)19(
    17)24/h1-2,5-8,13H,3-4,9-
    12,21-22H2/p+2;
    HUHBNNVFLMYFIE-UHFFFAOYSA-P    		 c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O)N
    (CCC[NH3+])CCC[NH3+]; O=S(=O)(N(CCC[NH3+
    ])CCC[NH3+])c3ccc2C(=O)c1c(cccc1)C(=O)c2
    c3; [NH3+]CCCN(CCC[NH3+])[S](=O)(=O)c1cc
    c2C(=O)c3ccccc3C(=O)c2c1    		 N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE
    14813 AQT 2 C25 H26 Cl N3 O InChI=1S/C25H26ClN3O/c1-3
    -18-6-4-5-7-20(18)21-10-8
    -17(14-22(21)26)16-27-13-
    12-25-28-23-11-9-19(30-2)
    15-24(23)29-25/h4-11,14-1
    5,27H,3,12-13,16H2,1-2H3,
    (H,28,29);
    AJVQLZOVUZQUSB-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3
    )cc2Cl; CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]
    c4ccc(cc4n3)OC    		 ~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{H}-benzimidazol-2-yl)ethanamine
    14814 AQU
    CHEMBL2403816
    ZINC000095920969    		 2 C28 H28 N8 O InChI=1S/C28H28N8O/c1-28(
    2,3)24-16-25(36(35-24)21-
    8-6-7-18(29)15-21)34-27(3
    7)33-20-13-11-19(12-14-20
    )32-26-22-9-4-5-10-23(22)
    30-17-31-26/h4-17H,29H2,1
    -3H3,(H,30,31,32)(H2,33,3
    4,37);
    SHTNULLAAVPXRC-UHFFFAOYSA-N    		 CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3c
    cc(cc3)Nc4c5ccccc5ncn4; O=C(Nc3ccc(Nc2nc
    nc1c2cccc1)cc3)Nc5cc(nn5c4cc(ccc4)N)C(C)
    (C)C; CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4
    ccccc34)cc2)n(n1)c5cccc(N)c5    		 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-[4-(quinazolin-4-ylamino)phenyl]urea
    14815 AQV
    ZINC000001208429    		 16 C22 H22 N2 O3 InChI=1S/C22H22N2O3/c1-14
    -12-22(2,3)24(18-11-7-6-8
    -15(14)18)19(25)13-23-20(
    26)16-9-4-5-10-17(16)21(2
    3)27/h4-11,14H,12-13H2,1-
    3H3/t14-/m0/s1;
    KDDHBJICVBONAX-AWEZNQCLSA-N    		 CC1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C
    3=O)(C)C; c12c(cccc1)C(N(C2=O)CC(N3c4c(C
    (CC3(C)C)C)cccc4)=O)=O; C[C@H]1CC(N(c2c1
    cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C; C[
    C@H]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O
    )c4ccccc14; C[CH]1CC(C)(C)N(C(=O)CN2C(=O
    )c3ccccc3C2=O)c4ccccc14    		 2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]ethyl}-1H-isoindole-1,3(2H)-dione
    14816 AQW 2 C24 H23 Cl2 N3 InChI=1S/C24H23Cl2N3/c1-2
    -17-5-3-4-6-19(17)20-9-7-
    16(13-21(20)26)15-27-12-1
    1-24-28-22-10-8-18(25)14-
    23(22)29-24/h3-10,13-14,2
    7H,2,11-12,15H2,1H3,(H,28
    ,29);
    ISTYBCLBNDHDNJ-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc
    4n3)Cl; CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(
    Cl)cc4n3)cc2Cl    		 2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
    14817 AQX
    CHEMBL1476011
    ZINC000002457639    		 4 C19 H13 Br F N5 O2 S InChI=1S/C19H13BrFN5O2S/c
    20-11-1-5-13(6-2-11)23-16
    (27)10-29-19-24-17-15(18(
    28)25-19)9-22-26(17)14-7-
    3-12(21)4-8-14/h1-9H,10H2
    ,(H,23,27)(H,24,25,28);
    VCFXXKDAPCCCGQ-UHFFFAOYSA-N    		 c1cc(ccc1NC(=O)CSC2=Nc3c(cnn3c4ccc(cc4)F
    )C(=O)N2)Br; Fc1ccc(cc1)n2ncc3C(=O)NC(=N
    c23)SCC(=O)Nc4ccc(Br)cc4; Brc1ccc(cc1)NC
    (=O)CSC1=Nc2c(cnn2c2ccc(F)cc2)C(=O)N1    		 N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
    14818 AQY
    CHEMBL4224940    		 1 C25 H19 F N6 O2 InChI=1S/C25H19FN6O2/c1-1
    5-12-17(5-6-20(15)26)23-2
    4(32-22(30-23)4-3-9-28-32
    )18-7-10-27-21(14-18)29-2
    5(33)19-8-11-31(34)16(2)1
    3-19/h3-14H,1-2H3,(H,27,2
    9,33);
    RNPHICWBCUQEML-UHFFFAOYSA-N    		 Cc1cc(ccc1F)c2c(n3c(n2)cccn3)c4ccnc(c4)N
    C(=O)c5cc[n+](c(c5)C)[O-]; Cc1cc(ccc1F)c
    2nc3cccnn3c2c4ccnc(NC(=O)c5cc[n+]([O-])c
    (C)c5)c4; c1(ccc(F)c(C)c1)c4c(c3cc(NC(c2
    cc([n+](cc2)[O-])C)=O)ncc3)n5c(n4)cccn5    		 N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide
    14819 AQZ
    CHEMBL184659
    ZINC000016051808    		 2 C32 H37 N7 O4 InChI=1S/C32H37N7O4/c1-22
    -5-6-24(36-32(40)23-7-8-3
    3-30(17-23)39-12-14-42-15
    -13-39)18-26(22)37-31-25-
    19-29(43-16-11-38-9-3-4-1
    0-38)28(41-2)20-27(25)34-
    21-35-31/h5-8,17-21H,3-4,
    9-16H2,1-2H3,(H,36,40)(H,
    34,35,37);
    LGTPGGBSDIEHKM-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2c3cc(c(cc3ncn2)OC)OCCN4CCCC
    4)NC(=O)c5ccnc(c5)N6CCOCC6; COc1cc2ncnc(
    Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2c
    c1OCCN6CCCC6; O=C(Nc4ccc(c(Nc3ncnc2c3cc(
    OCCN1CCCC1)c(OC)c2)c4)C)c5cc(ncc5)N6CCOC
    C6    		 N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE
    14820 AR 66 Ar InChI=1S/Ar;
    XKRFYHLGVUSROY-UHFFFAOYSA-N    		 [Ar] ARGON
    14821 AR0 0 C14 H25 N5 O3 InChI=1S/C14H23N5O3/c15-1
    1(2-1-5-18-14(16)17)12(20
    )9-19-6-3-10(4-7-19)8-13(
    21)22/h3-4,6-7,11-12,20H,
    1-2,5,8-9,15H2,(H4-,16,17
    ,18,21,22)/p+2/t11-,12+/m
    0/s1;
    IANDEMWLHCVUSG-NWDGAFQWSA-P    		 c1c[n+](ccc1CC(=O)O)CC(C(CCCNC(=[NH2+])N
    )N)O; O=C(O)Cc1cc[n+](cc1)CC(O)C(N)CCCNC
    (=[NH2+])\N; c1c[n+](ccc1CC(=O)O)C[C@H](
    [C@H](CCCNC(=[NH2+])N)N)O; N[C@@H](CCCNC
    (N)=[NH2+])[C@H](O)C[n+]1ccc(CC(O)=O)cc1
    ; N[CH](CCCNC(N)=[NH2+])[CH](O)C[n+]1ccc
    (CC(O)=O)cc1    		 4-amino-1-{[amino(iminio)methyl]amino}-6-[4-(carboxymethyl)pyridinium-1-yl]-1,2,3,4,6-pentadeoxy-D-erythro-hexitol
    14822 AR1 0 C20 H28 N11 O4 InChI=1S/C20H27N11O4/c1-2
    8(2)7-6-21-18(33)15-24-13
    (9-30(15)4)26-20(35)17-25
    -14(10-31(17)5)27-19(34)1
    6-23-12(22-11-32)8-29(16)
    3/h8-11H,6-7H2,1-5H3,(H,2
    1,33)(H,22,32)(H,26,35)(H
    ,27,34)/p+1;
    PFRKDKQPQSBYQX-UHFFFAOYSA-O    		 Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)Nc3cn(c(n3
    )C(=O)NCC[NH+](C)C)C)C)NC=O; O=C(c1nc(NC
    =O)cn1C)Nc3nc(C(=O)Nc2nc(C(=O)NCC[NH+](C
    )C)n(c2)C)n(c3)C; Cn1cc(NC=O)nc1C(=O)Nc2
    cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+
    ](C)C    		 (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1-METHYL-1 H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL-AMMONIUM;
    TRI-IMIDAZOLE DNA MINOR GROOVE BINDER;
    AR-1-144
    14823 AR2
    ZINC000034931328    		 0 C14 H17 N5 O3 S InChI=1S/C14H17N5O3S/c15-
    8(2-1-5-18-14(16)17)11(20
    )12-19-9-4-3-7(13(21)22)6
    -10(9)23-12/h3-4,6,8H,1-2
    ,5,15H2,(H,21,22)(H4,16,1
    7,18)/t8-/m0/s1;
    FNGTVLJWXRDWAE-QMMMGPOBSA-N    		 N[C@@H](CCCNC(N)=N)C(=O)c1sc2cc(ccc2n1)C
    (O)=O; O=C(O)c1ccc2nc(sc2c1)C(=O)C(N)CCC
    NC(=[N@H])N; c1cc2c(cc1C(=O)O)sc(n2)C(=O
    )C(CCCNC(=N)N)N; [H]/N=C(\N)/NCCC[C@@H](
    C(=O)c1nc2ccc(cc2s1)C(=O)O)N; N[CH](CCCN
    C(N)=N)C(=O)c1sc2cc(ccc2n1)C(O)=O    		 ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC ACID
    14824 AR3
    CHEMBL803
    DB00987
    ZINC000003795098    		 2 C9 H13 N3 O5 InChI=1S/C9H13N3O5/c10-5-
    1-2-12(9(16)11-5)8-7(15)6
    (14)4(3-13)17-8/h1-2,4,6-
    8,13-15H,3H2,(H2,10,11,16
    )/t4-,6-,7+,8-/m1/s1;
    UHDGCWIWMRVCDJ-CCXZUQQUSA-N    		 C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H
    ](O2)CO)O)O; NC1=NC(=O)N(C=C1)[CH]2O[CH]
    (CO)[CH](O)[CH]2O; NC1=NC(=O)N(C=C1)[C@@
    H]2O[C@H](CO)[C@@H](O)[C@@H]2O; O=C1N=C(
    N)C=CN1C2OC(C(O)C2O)CO; C1=CN(C(=O)N=C1N
    )C2C(C(C(O2)CO)O)O    		 CYTARABINE;
    1-BETA-D-ARABINOFURANOSYLCYTOSINE;
    ARA-C
    14825 AR4 0 C10 H16 F N O8 InChI=1S/C10H16FNO8/c11-1
    0(18)7(15)5(3-13)19-9(10)
    20-6(14)2-1-4(12)8(16)17/
    h4-5,7,9,13,15,18H,1-3,12
    H2,(H,16,17)/t4-,5+,7+,9+
    ,10+/m0/s1;
    DAZJIIGIBQQBAL-WLUSSPCKSA-N    		 C(CC(=O)OC1C(C(C(O1)CO)O)(O)F)C(C(=O)O)N
    ; O=C(OC1OC(C(O)C1(F)O)CO)CCC(C(=O)O)N;
    N[C@@H](CCC(=O)O[C@H]1O[C@H](CO)[C@@H](O
    )[C@]1(O)F)C(O)=O; N[CH](CCC(=O)O[CH]1O[
    CH](CO)[CH](O)[C]1(O)F)C(O)=O    		 2-azanyl-5-[3-fluoranyl-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-5-oxidanylidene-pentanoic acid;
    MODIFIED RIBOSYLATED GLUTAMYL ESTER
    14826 AR5
    CHEMBL1229088
    ZINC000001576309    		 4 C11 H22 N4 O4 InChI=1S/C11H22N4O4/c1-11
    (2,3)19-10(18)15-7(8(16)1
    7)5-4-6-14-9(12)13/h7H,4-
    6H2,1-3H3,(H,15,18)(H,16,
    17)(H4,12,13,14)/t7-/m0/s
    1;
    HSQIYOPBCOPMSS-ZETCQYMHSA-N    		 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)OC(C
    )(C)C; CC(C)(C)OC(=O)N[CH](CCCNC(N)=N)C(
    O)=O; CC(C)(C)OC(=O)NC(CCCNC(=N)N)C(=O)O
    ; CC(C)(C)OC(=O)N[C@@H](CCCNC(N)=N)C(O)=
    O; O=C(NC(CCCN\C(=N)N)C(=O)O)OC(C)(C)C    		 N~2~-(tert-butoxycarbonyl)-L-arginine
    14827 AR6
    DB02059
    ZINC000014880207    		 354 C15 H23 N5 O14 P2 InChI=1S/C15H23N5O14P2/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-10(23)8(21)5(32-
    14)1-30-35(26,27)34-36(28
    ,29)31-2-6-9(22)11(24)15(
    25)33-6/h3-6,8-11,14-15,2
    1-25H,1-2H2,(H,26,27)(H,2
    8,29)(H2,16,17,18)/t5-,6-
    ,8-,9-,10-,11-,14-,15+/m1
    /s1;
    SRNWOUGRCWSEMX-ZQSHOCFMSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N; c1nc(c
    2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3
    )COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]
    ([C@H](O4)O)O)O)O)O)N; O=P(OCC3OC(n1c2nc
    nc(N)c2nc1)C(O)C3O)(O)OP(=O)(O)OCC4OC(O)
    C(O)C4O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C
    O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H](O)[
    C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O; Nc1ncn
    c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)
    (=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)
    [CH]3O    		 [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE;
    Adenosine-5-Diphosphoribose
    14828 AR7 0 C6 H17 N4 O2 InChI=1S/C6H16N4O2/c7-4(5
    (11)12)2-1-3-10-6(8)9/h4-
    5,11-12H,1-3,7H2,(H4,8,9,
    10)/p+1/t4-/m0/s1;
    GJQTZIGWTNAHJO-BYPYZUCNSA-O    		 N[CH](CCCNC(N)=[NH2+])C(O)O; OC(O)C(N)CC
    CN\C(=[NH2+])N; N[C@@H](CCCNC(N)=[NH2+])
    C(O)O; C(CC(C(O)O)N)CNC(=[NH2+])N; C(C[C
    @@H](C(O)O)N)CNC(=[NH2+])N    		 amino{[(4S)-4-amino-5,5-dihydroxypentyl]amino}methaniminium
    14829 AR8 1 C37 H60 N8 O19 InChI=1S/C37H58N8O19/c46-
    34(47)7-6-32(36(50)51)40-
    37(52)39-31(35(48)49)3-1-
    2-9-43-26-28(41-42-43)27-
    64-24-23-63-22-21-62-20-1
    9-61-18-17-60-16-15-59-14
    -13-58-12-11-57-10-8-38-3
    0-5-4-29(44(53)54)25-33(3
    0)45(55)56/h4-5,25-26,31-
    32,38H,1-3,6-24,27H2,(H5-
    2,39,40,46,47,48,49,50,51
    ,52,53,54,55,56)/p+2/t31-
    ,32-/m0/s1;
    DIUDJPQWCLVKSG-ACHIHNKUSA-P    		 OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc(COCCOC
    COCCOCCOCCOCCOCCOCCNc2ccc(cc2[N+](O)=O)[
    N+](O)=O)nn1)C(O)=O)C(O)=O; OC(=O)CC[C@H
    ](NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOC
    COCCOCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)
    nn1)C(O)=O)C(O)=O; c1cc(c(cc1[N+](=O)O)[
    N+](=O)O)NCCOCCOCCOCCOCCOCCOCCOCCOCc2cn(
    nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)
    O; c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCO
    CCOCCOCCOCCOCCOCCOCc2cn(nn2)CCCC[C@@H](C
    (=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O; O=C
    (O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOC
    COCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)O)cc2[
    N+](=O)O)CCC(=O)O    		 N-{[(1S)-5-{4-[25-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}AMINO)-2,5,8,11,14,17,20,23-OCTAOXAPENTACOS-1-YL]-1H-1,2,3-TRIAZOL-1-YL}-1-CARBOXYPENTYL]CARBAMOYL}-L-GLUTAMIC ACID
    14830 AR9
    CHEMBL490304
    ZINC000039148482    		 6 C24 H45 N3 O4 InChI=1S/C24H45N3O4/c1-5-
    6-14-25-23(30)18(3)16-21(
    28)20-15-17(2)12-10-8-7-9
    -11-13-22(29)26-19(4)24(3
    1)27-20/h17-21,28H,5-16H2
    ,1-4H3,(H,25,30)(H,26,29)
    (H,27,31)/t17-,18-,19+,20
    +,21+/m1/s1;
    ZUIGWVKXPZANDI-MJCUULBUSA-N    		 O=C(NCCCC)C(C)CC(O)C1NC(=O)C(NC(=O)CCCCC
    CCC(C)C1)C; CCCCNC(=O)[CH](C)C[CH](O)[CH
    ]1C[CH](C)CCCCCCCC(=O)N[CH](C)C(=O)N1; C
    CCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](
    CCCCCCCC(=O)N[C@H](C(=O)N1)C)C)O; CCCCNC
    (=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCC
    CCCCC(=O)N[C@@H](C)C(=O)N1; CCCCNC(=O)C(
    C)CC(C1CC(CCCCCCCC(=O)NC(C(=O)N1)C)C)O    		 (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide;
    (2R,4S)-N-Butyl-4-((2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4diaza-cyclopentadec-5-yl)-4-hydroxy-2-methyl-butyramide
    14831 ARA
    CHEMBL505348
    ZINC000001532575    		 32 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3-,4+,5+/m0/s1;
    SRBFZHDQGSBBOR-QMKXCQHVSA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@@H]([C@@H]([C
    @H]([C@@H](O1)O)O)O)O; O[C@H]1CO[C@@H](O
    )[C@H](O)[C@H]1O; O[CH]1CO[CH](O)[CH](O)
    [CH]1O; OC1C(O)COC(O)C1O    		 alpha-L-arabinopyranose;
    alpha-L-arabinose;
    L-arabinose;
    arabinose
    14832 ARB
    DB03246
    ZINC000003860202    		 18 C5 H10 O5 InChI=1S/C5H10O5/c6-2-1-1
    0-5(9)4(8)3(2)7/h2-9H,1H2
    /t2-,3-,4+,5-/m0/s1;
    SRBFZHDQGSBBOR-KLVWXMOXSA-N    		 C1C(C(C(C(O1)O)O)O)O; C1[C@@H]([C@@H]([C
    @H]([C@H](O1)O)O)O)O; O[CH]1CO[CH](O)[CH
    ](O)[CH]1O; O[C@H]1CO[C@H](O)[C@H](O)[C@
    H]1O; OC1C(O)COC(O)C1O    		 beta-L-arabinopyranose;
    beta-L-arabinose;
    L-arabinose;
    arabinose
    14833 ARC
    DB01637
    ZINC000005962605    		 14 C20 H42 O InChI=1S/C20H42O/c1-17(2)
    9-6-10-18(3)11-7-12-19(4)
    13-8-14-20(5)15-16-21/h17
    -21H,6-16H2,1-5H3/t18-,19
    -,20-/m0/s1;
    AJAKLDUGVSKVDG-UFYCRDLUSA-N    		 CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO;
    OCCC(CCCC(CCCC(C)CCCC(C)C)C)C; CC(C)CCCC
    (C)CCCC(C)CCCC(C)CCO; CC(C)CCC[C@H](C)CC
    C[C@H](C)CCC[C@H](C)CCO    		 3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL
    14834 ARD
    CHEMBL263850
    ZINC000263621026    		 4 C55 H81 N O12 S InChI=1S/C55H81NO12S/c1-3
    2-16-12-11-13-17-33(2)42(
    48-24-20-39(8)69-48)30-41
    -22-19-38(7)55(64,68-41)5
    2(61)53(62)56-25-15-14-18
    -43(56)54(63)67-46(35(4)2
    8-40-21-23-44(57)47(29-40
    )65-9)31-45(58)34(3)27-37
    (6)50(60)51(66-10)49(59)3
    6(5)26-32/h11-13,16-17,20
    ,24,27,32,34-36,38,40-44,
    46-47,50-51,57,60,64H,14-
    15,18-19,21-23,25-26,28-3
    1H2,1-10H3/b13-11+,16-12+
    ,33-17+,37-27+/t32-,34-,3
    5-,36-,38-,40+,41+,42-,43
    +,44-,46+,47-,50-,51+,55-
    /m1/s1;
    SDSGJAIFUCCAOV-MSLSVLDMSA-N    		 Cc1ccc(s1)[C@@H]/2C[C@@H]3CC[C@H]([C@@](
    O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O[C@@H](C
    C(=O)[C@@H](\C=C(\[C@H]([C@H](C(=O)[C@@H
    ](C[C@@H](\C=C\C=C\C=C2/C)C)C)OC)O)/C)C)
    [C@H](C)C[C@@H]5CC[C@H]([C@@H](C5)OC)O)O
    )C; O=C2C(=O)C5(OC(CC(c1sc(cc1)C)C(=CC=C
    C=CC(C)CC(C(=O)C(OC)C(O)C(=CC(C(=O)CC(OC
    (=O)C3N2CCCC3)C(C)CC4CCC(O)C(OC)C4)C)C)C
    )C)CCC5C)O; CO[CH]1C[CH](CC[CH]1O)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)c5sc(C)cc5; Cc1ccc(s1)C2CC3C
    CC(C(O3)(C(=O)C(=O)N4CCCCC4C(=O)OC(CC(=O
    )C(C=C(C(C(C(=O)C(CC(C=CC=CC=C2C)C)C)OC)
    O)C)C)C(C)CC5CCC(C(C5)OC)O)O)C; CO[C@@H]
    1C[C@@H](CC[C@H]1O)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)N4CCCC[C@H]4C(=O)O2)c5sc(C)cc5    		 C15-(R)-METHYLTHIENYL RAPAMYCIN;
    RAPAMYCIN IMMUNOSUPPRESSANT DRUG
    14835 ARE
    DB04453
    ZINC000263620623    		 6 C31 H53 N O23 InChI=1S/C31H53NO23/c1-7-
    13(16(39)22(45)29(49-7)54
    -26-11(5-35)50-28(48)21(4
    4)19(26)42)32-9-2-8(3-33)
    25(18(41)14(9)37)53-31-24
    (47)20(43)27(12(6-36)52-3
    1)55-30-23(46)17(40)15(38
    )10(4-34)51-30/h2,7,9-48H
    ,3-6H2,1H3/t7-,9+,10-,11-
    ,12-,13-,14+,15-,16+,17+,
    18-,19-,20-,21-,22-,23-,2
    4-,25-,26-,27-,28+,29-,30
    -,31-/m1/s1;
    JUCZMZWYUIRMPL-NPPSNIQKSA-N    		 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O
    [CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3C=C(CO)
    [CH](O[CH]4O[CH](CO)[CH](O[CH]5O[CH](CO)
    [CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[CH](
    O)[CH]3O; CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)
    O)CO)O)O)NC3C=C(C(C(C3O)O)OC4C(C(C(C(O4)
    CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)CO; C[C@@H
    ]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C
    @H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)N[
    C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O[C@@H]4
    [C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5
    [C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)
    O)CO; C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H
    ](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O
    )[C@@H]1N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@
    H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[
    C@H]3O; O(C3C(=CC(NC2C(OC(OC1C(O)C(O)C(O
    )OC1CO)C(O)C2O)C)C(O)C3O)CO)C5OC(C(OC4OC
    (CO)C(O)C(O)C4O)C(O)C5O)CO    		 ACARBOSE DERIVED PENTASACCHARIDE;
    4-O-(4,6-DIDEOXY-4-{[4-[(4-O-HEXOPYRANOSYLHEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}HE XOPYRANOSYL)HEXOPYRANOSE
    14836 ARF
    CHEMBL266160    		 59 C H3 N O InChI=1S/CH3NO/c2-1-3/h1H
    ,(H2,2,3);
    ZHNUHDYFZUAESO-UHFFFAOYSA-N    		 C(=O)N; NC=O; O=CN FORMAMIDE
    14837 ARG 587 C6 H15 N4 O2 InChI=1S/C6H14N4O2/c7-4(5
    (11)12)2-1-3-10-6(8)9/h4H
    ,1-3,7H2,(H,11,12)(H4,8,9
    ,10)/p+1/t4-/m0/s1;
    ODKSFYDXXFIFQN-BYPYZUCNSA-O    		 C(CC(C(=O)O)N)CNC(=[NH2+])N; N[C@@H](CCC
    NC(N)=[NH2+])C(O)=O; C(C[C@@H](C(=O)O)N)
    CNC(=[NH2+])N; N[CH](CCCNC(N)=[NH2+])C(O
    )=O; O=C(O)C(N)CCCN\C(=[NH2+])N    		 ARGININE
    14838 ARH
    DB07385    		 8 C19 H18 N2 O3 InChI=1S/C19H18N2O3/c1-11
    -9-21(11)14-8-15(23)18-16
    (19(14)24)13(10-22)17(20(
    18)2)12-6-4-3-5-7-12/h3-8
    ,11,22H,9-10H2,1-2H3/t11-
    ,21+/m1/s1;
    RQFCSAVLOHDQNB-FIKIJFGZSA-N    		 CC1CN1C2=CC(=O)c3c(c(c(n3C)c4ccccc4)CO)C
    2=O; C[CH]1CN1C2=CC(=O)c3n(C)c(c4ccccc4)
    c(CO)c3C2=O; C[C@@H]1C[N@@]1C2=CC(=O)c3c
    (c(c(n3C)c4ccccc4)CO)C2=O; C[C@@H]1CN1C2
    =CC(=O)c3n(C)c(c4ccccc4)c(CO)c3C2=O; O=C
    3c2n(c(c1ccccc1)c(c2C(=O)C(=C3)N4C(C4)C)
    CO)C    		 3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE;
    ARH019
    14839 ARI 0 C8 H14 O4 InChI=1S/C8H14O4/c1-5-7(1
    2-6(2)9)3-4-8(10)11-5/h5,
    7-8,10H,3-4H2,1-2H3/t5-,7
    -,8-/m1/s1;
    NNWBJOVUTCFRGH-LPBLVHEISA-N    		 C[C@@H]1[C@@H](CC[C@@H](O1)O)OC(=O)C; C[
    CH]1O[CH](O)CC[CH]1OC(C)=O; CC1C(CCC(O1)
    O)OC(=O)C; O=C(OC1C(OC(O)CC1)C)C; C[C@H]
    1O[C@@H](O)CC[C@H]1OC(C)=O    		 (2R,3R,6R)-6-hydroxy-2-methyltetrahydro-2H-pyran-3-yl acetate;
    [O4]-ACETOXY-2,3-DIDEOXYFUCOSE
    14840 ARJ
    ZINC000005941131    		 6 C11 H13 N5 O3 InChI=1S/C11H13N5O3/c12-1
    0-7-11(14-3-13-10)16(4-15
    -7)6-1-5(2-17)8(18)9(6)19
    /h3-6,9,17,19H,1-2H2,(H2,
    12,13,14)/t5-,6-,9+/m1/s1;
    CWNCBQJCRSRXGI-KCRUCZTKSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3C[C@H](CO)C(=O)[C
    @H]3O; O=C3C(O)C(n1c2ncnc(c2nc1)N)CC3CO;
    c1nc(c2c(n1)n(cn2)C3CC(C(=O)C3O)CO)N; N
    c1ncnc2n(cnc12)[CH]3C[CH](CO)C(=O)[CH]3O
    ; c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H](C(=O)
    [C@H]3O)CO)N    		 (2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-2-hydroxy-5-(hydroxymethyl)cyclopentanone;
    3'-keto-aristeromycin
    14841 ARK 1 C25 H36 N8 O13 InChI=1S/C25H34N8O13/c34-
    22(35)7-6-20(24(38)39)28-
    25(40)27-19(23(36)37)3-1-
    2-9-31-14-16(29-30-31)15-
    46-12-11-45-10-8-26-18-5-
    4-17(32(41)42)13-21(18)33
    (43)44/h4-5,13-14,19-20,2
    6H,1-3,6-12,15H2,(H5-2,27
    ,28,34,35,36,37,38,39,40,
    41,42,43,44)/p+2/t19-,20-
    /m0/s1;
    LUGMXXDMBWQRGS-PMACEKPBSA-P    		 c1cc(c(cc1[N+](=O)O)[N+](=O)O)NCCOCCOCc2
    cn(nn2)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(
    =O)O; OC(=O)CC[CH](NC(=O)N[CH](CCCCn1cc(
    COCCOCCNc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1
    )C(O)=O)C(O)=O; O=C(O)C(NC(=O)NC(C(=O)O)
    CCCCn1nnc(c1)COCCOCCNc2ccc([N+](=O)O)cc2
    [N+](=O)O)CCC(=O)O; c1cc(c(cc1[N+](=O)O)
    [N+](=O)O)NCCOCCOCc2cn(nn2)CCCC[C@@H](C(
    =O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O; OC(=
    O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(COCCOCC
    Nc2ccc(cc2[N+](O)=O)[N+](O)=O)nn1)C(O)=O
    )C(O)=O    		 N-({(1S)-5-[4-({2-[2-({2,4-BIS[HYDROXY(OXO)AMMONIO]PHENYL}AMINO)ETHOXY]ETHOXY}METHYL)-1H-1,2,3-TRIAZOL-1-YL]-1-CARBOXYPENTYL}CARBAMOYL)-L-GLUTAMIC ACID
    14842 ARL
    CHEMBL89241
    DB05785    		 1 C23 H32 O2 InChI=1S/C23H32O2/c1-16(1
    2-21(24)25)10-9-11-17(2)1
    8-13-19(22(3,4)5)15-20(14
    -18)23(6,7)8/h9-15H,1-8H3
    ,(H,24,25)/b10-9+,16-12+,
    17-11+;
    JMPZTWDLOGTBPM-OUQSKUGOSA-N    		 C\C(=C/C(=O)O)\C=C\C=C(/C)\c1cc(cc(c1)C(
    C)(C)C)C(C)(C)C; CC(=CC(=O)O)C=CC=C(C)c1
    cc(cc(c1)C(C)(C)C)C(C)(C)C; CC(C=CC=C(C)
    c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=CC(O)=O; C
    C(/C=C/C=C(\C)c1cc(cc(c1)C(C)(C)C)C(C)(C
    )C)=C\C(O)=O; O=C(O)\C=C(\C=C\C=C(\c1cc(
    cc(c1)C(C)(C)C)C(C)(C)C)C)C    		 7-(3,5-DITERT-BUTYLPHENYL)-3-METHYLOCTA-2,4,6-TRIENOIC ACID
    14843 ARM
    ZINC000006363629    		 0 C7 H16 N4 O InChI=1S/C7H16N4O/c1-5(12
    )6(8)3-2-4-11-7(9)10/h6H,
    2-4,8H2,1H3,(H4,9,10,11)/
    t6-/m0/s1;
    GCCQNSQKSSOQIR-LURJTMIESA-N    		 CC(=O)C(CCCNC(=N)N)N; CC(=O)[CH](N)CCCNC
    (N)=N; O=C(C)C(N)CCCNC(=[N@H])N; CC(=O)[
    C@H](CCCNC(=N)N)N; CC(=O)[C@@H](N)CCCNC(
    N)=N    		 DEOXY-METHYL-ARGININE
    14844 ARN 0 C5 H9 N O InChI=1S/C5H9NO/c6-4-2-1-
    3-5-7/h4-6H,1-3H2;
    UWHJGSVKWBLVLI-UHFFFAOYSA-N    		 O=CCCCC=[N@H]; C(CC=N)CC=O; N=CCCCC=O 1-IMINO-5-PENTANONE
    14845 ARO 0 C6 H15 N4 O3 InChI=1S/C6H14N4O3/c7-4(5
    (12)13)1-3(11)2-10-6(8)9/
    h3-4,11H,1-2,7H2,(H,12,13
    )(H4,8,9,10)/p+1/t3-,4+/m
    1/s1;
    OPCBKDJCJYBGTQ-DMTCNVIQSA-O    		 C(C(CNC(=[NH2+])N)O)C(C(=O)O)N; C([C@H](
    CNC(=[NH2+])N)O)[C@@H](C(=O)O)N; N[CH](C
    [CH](O)CNC(N)=[NH2+])C(O)=O; O=C(O)C(N)C
    C(O)CNC(\N)=[NH2+]; N[C@@H](C[C@@H](O)CN
    C(N)=[NH2+])C(O)=O    		 C-GAMMA-HYDROXY ARGININE
    14846 ARP
    DB02765
    ZINC000002046906    		 2 C8 H11 N5 O InChI=1S/C8H11N5O/c1-5(14
    )2-13-4-12-6-7(9)10-3-11-
    8(6)13/h3-5,14H,2H2,1H3,(
    H2,9,10,11)/t5-/m1/s1;
    MJZYTEBKXLVLMY-RXMQYKEDSA-N    		 C[CH](O)Cn1cnc2c(N)ncnc12; C[C@@H](O)Cn1
    cnc2c(N)ncnc12; CC(Cn1cnc2c1ncnc2N)O; C[
    C@H](Cn1cnc2c1ncnc2N)O; n1c(c2ncn(c2nc1)
    CC(O)C)N    		 9-HYDROXYPROPYLADENINE, R-ISOMER
    14847 ARQ
    ZINC000257842732    		 2 C30 H38 N3 O4 InChI=1S/C30H37N3O4/c1-30
    (2,3)37-29(36)31-26(20-23
    -14-8-5-9-15-23)27(34)22-
    33(4,21-24-16-10-6-11-17-
    24)32-28(35)25-18-12-7-13
    -19-25/h5-19,26-27,34H,20
    -22H2,1-4H3,(H-,31,32,35,
    36)/p+1/t26-,27-,33+/m0/s
    1;
    KTCIZECZUWZDHY-ZTMGNVKNSA-O    		 O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)C[N+](NC(
    =O)c2ccccc2)(Cc3ccccc3)C; CC(C)(C)OC(=O)
    NC(Cc1ccccc1)C(C[N+](C)(Cc2ccccc2)NC(=O)
    c3ccccc3)O; CC(C)(C)OC(=O)N[C@@H](Cc1ccc
    cc1)[C@H](C[N@@+](C)(Cc2ccccc2)NC(=O)c3c
    cccc3)O; CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[
    CH](O)C[N+](C)(Cc2ccccc2)NC(=O)c3ccccc3;
    CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](
    O)C[N@@+](C)(Cc2ccccc2)NC(=O)c3ccccc3    		 BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM
    14848 ARR
    CHEMBL293212
    DB03449
    ZINC000001895591    		 3 C20 H20 Cl N3 S InChI=1S/C20H20ClN3S/c21-
    17-4-1-3-16(13-17)14-23-1
    1-10-15-6-8-18(9-7-15)24-
    20(22)19-5-2-12-25-19/h1-
    9,12-13,23H,10-11,14H2,(H
    2,22,24);
    ZZVGLDBDDYESAB-UHFFFAOYSA-N    		 [H]N=C(c1cccs1)Nc2ccc(cc2)CCNCc3cccc(c3)
    Cl; Clc1cccc(c1)CNCCc3ccc(NC(=[N@H])c2sc
    cc2)cc3; [H]/N=C(/c1cccs1)\Nc2ccc(cc2)CC
    NCc3cccc(c3)Cl; Clc1cccc(CNCCc2ccc(NC(=N
    )c3sccc3)cc2)c1    		 N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2-CARBOXIMIDAMIDE;
    N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-THIOPHECARBOXAMIDINE
    14849 ARS
    CHEMBL1231052    		 13 As InChI=1S/AsH3/h1H3;
    RBFQJDQYXXHULB-UHFFFAOYSA-N    		 [As]; [AsH3] ARSENIC
    14850 ART 21 As O4 InChI=1S/AsH3O4/c2-1(3,4)
    5/h(H3,2,3,4,5)/p-3;
    DJHGAFSJWGLOIV-UHFFFAOYSA-K    		 [O-][As](=O)([O-])[O-]; [O-][As]([O-])([
    O-])=O    		 ARSENATE
    14851 ARU
    CHEMBL1206141
    ZINC000004475072    		 1 C15 H24 Br2 N5 O12 P3 InChI=1S/C15H24Br2N5O12P3
    /c1-3-21(4-2)12-9-13(19-6
    -18-12)22(7-20-9)14-11(24
    )10(23)8(33-14)5-32-37(30
    ,31)34-36(28,29)15(16,17)
    35(25,26)27/h6-8,10-11,14
    ,23-24H,3-5H2,1-2H3,(H,28
    ,29)(H,30,31)(H2,25,26,27
    )/t8-,10-,11-,14-/m1/s1;
    ILXFKEOLRYLPJG-IDTAVKCVSA-N    		 CCN(CC)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P
    ](O)(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)
    [C@@H](O)[C@H]3O; CCN(CC)c1c2c(ncn1)n(cn
    2)C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)
    O)(Br)Br)O)O)O; CCN(CC)c1c2c(ncn1)n(cn2)
    [C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)
    (O)O[P@@](=O)(C(P(=O)(O)O)(Br)Br)O)O)O;
    CCN(CC)c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O
    )(=O)O[P](O)(=O)C(Br)(Br)[P](O)(O)=O)[CH
    ](O)[CH]3O    		 5'-O-[(R)-{[(R)-[dibromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-N,N-diethyladenosine;
    ARL 67156
    14852 ARV
    DB03892    		 2 C9 H19 N4 O2 InChI=1S/C9H18N4O2/c1-2-5
    -12-9(11)13-6-3-4-7(10)8(
    14)15/h2,7H,1,3-6,10H2,(H
    ,14,15)(H3,11,12,13)/p+1/
    t7-/m0/s1;
    ZPQWZDPOLXVMOU-ZETCQYMHSA-O    		 C=CC[NH+]=C(N)NCCCC(C(=O)O)N; N[CH](CCCN
    C(N)=[NH+]CC=C)C(O)=O; C=CC\[NH+]=C(\N)/
    NCCC[C@@H](C(=O)O)N; N[C@@H](CCCNC(N)=[N
    H+]CC=C)C(O)=O; O=C(O)C(N)CCCN\C(=[NH+]/
    C\C=C)N    		 5-N-ALLYL-ARGININE
    14853 ARW
    ZINC000002563260    		 4 C6 H12 O5 InChI=1S/C6H12O5/c1-10-6-
    5(9)4(8)3(7)2-11-6/h3-9H,
    2H2,1H3/t3-,4-,5+,6-/m1/s
    1;
    ZBDGHWFPLXXWRD-ARQDHWQXSA-N    		 OC1C(O)C(O)COC1OC; COC1C(C(C(CO1)O)O)O;
    CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O; C
    O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O; CO
    [CH]1OC[CH](O)[CH](O)[CH]1O    		 methyl beta-D-arabinopyranoside;
    methyl beta-D-arabinoside;
    methyl D-arabinoside;
    methyl arabinoside
    14854 ARX
    CHEMBL450179
    ZINC000049841176    		 2 C28 H47 N15 O7 InChI=1S/C28H47N15O7/c29-
    21-17-23(39-12-38-21)43(1
    3-40-17)26-19(46)18(45)20
    (50-26)25(49)35-9-3-1-2-8
    -16(44)41-15(7-5-11-37-28
    (33)34)24(48)42-14(22(30)
    47)6-4-10-36-27(31)32/h12
    -15,18-20,26,45-46H,1-11H
    2,(H2,30,47)(H,35,49)(H,4
    1,44)(H,42,48)(H2,29,38,3
    9)(H4,31,32,36)(H4,33,34,
    37)/t14-,15-,18+,19-,20+,
    26-/m1/s1;
    KFJBBCJEBVHMMY-KRNUZZCISA-N    		 [H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H
    ](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@
    H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)
    O)O; O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C3
    OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCNC(=[N@H]
    )N)CCCNC(=[N@H])N; NC(=N)NCCC[C@@H](NC(=
    O)[C@@H](CCCNC(N)=N)NC(=O)CCCCCNC(=O)[C@
    H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncn
    c23)C(N)=O; NC(=N)NCCC[CH](NC(=O)[CH](CC
    CNC(N)=N)NC(=O)CCCCCNC(=O)[CH]1O[CH]([CH
    ](O)[CH]1O)n2cnc3c(N)ncnc23)C(N)=O; c1nc
    (c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCCC(=O
    )NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N
    )O)O)N    		 (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(6-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]amino}-6-oxohexyl)-3,4-dihydroxytetrahydrofuran-2-carboxamide;
    ARC-1034
    14855 ARZ 2 C13 H18 N4 O3 S2 InChI=1S/C13H18N4O3S2/c14
    -22(19,20)12-17-16-11(21-
    12)15-10(18)13-4-7-1-8(5-
    13)3-9(2-7)6-13/h7-9H,1-6
    H2,(H2,14,19,20)(H,15,16,
    18)/t7-,8+,9-,13-;
    NBKDQESIWDNDOT-LZFPZTGBSA-N    		 N[S](=O)(=O)c1sc(NC(=O)[C]23C[CH]4C[CH](
    [CH2]C([CH2]4)C2)C3)nn1; C1C2CC3CC1CC(C2
    )(C3)C(=O)Nc4nnc(s4)S(=O)(=O)N; O=S(=O)(
    c1nnc(s1)NC(=O)C24CC3CC(C2)CC(C3)C4)N    		 (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide;
    5-(1-adamantylcarboxamido)-1,3,4-thiadiazole-2-sulfonamide
    14856 AS 1 C10 H14 N5 O5 P S InChI=1S/C10H14N5O5PS/c11
    -9-8-10(13-3-12-9)15(4-14
    -8)7-1-5(16)6(20-7)2-19-2
    1(17,18)22/h3-7,16H,1-2H2
    ,(H2,11,12,13)(H2,17,18,2
    2)/t5-,6+,7+/m0/s1;
    ULJYSQHUKIZEGB-RRKCRQDMSA-N    		 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=S)(O)O)
    O)N; c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@
    H](O3)COP(=S)(O)O)O)N; Nc1ncnc2n(cnc12)[
    C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=S)O3; S
    =P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O; Nc
    1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)
    (O)=S)O3    		 2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE
    14857 AS0
    CHEMBL267431
    DB06680
    ZINC000003936191    		 4 C28 H35 N O4 InChI=1S/C28H35NO4/c1-27-
    15-24(19-6-4-18(5-7-19)16
    -29-31)26-22-11-9-21(30)1
    4-20(22)8-10-23(26)25(27)
    12-13-28(27,33-3)17-32-2/
    h4-7,14,16,23-25,31H,8-13
    ,15,17H2,1-3H3/b29-16+/t2
    3-,24+,25-,27-,28+/m0/s1;
    GJMNAFGEUJBOCE-MEQIQULJSA-N    		 C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[
    C@@H]1CC[C@]2(COC)OC)c5ccc(cc5)\C=N\O; C
    OC[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=
    C3[C@H](C[C@]12C)c5ccc(cc5)\C=N\O)OC; O=
    C5C=C4C(=C3C(c1ccc(\C=N\O)cc1)CC2(C(CCC2
    (OC)COC)C3CC4)C)CC5; CC12CC(C3=C4CCC(=O)
    C=C4CCC3C1CCC2(COC)OC)c5ccc(cc5)C=NO; CO
    C[C]1(CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3[CH]
    (C[C]12C)c5ccc(cc5)C=NO)OC    		 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME
    14858 AS1
    DB02267    		 36 C10 H18 N4 O6 InChI=1S/C10H18N4O6/c11-5
    (8(17)18)2-1-3-13-10(12)1
    4-6(9(19)20)4-7(15)16/h5-
    6H,1-4,11H2,(H,15,16)(H,1
    7,18)(H,19,20)(H3,12,13,1
    4)/t5-,6-/m0/s1;
    KDZOASGQNOPSCU-WDSKDSINSA-N    		 N[CH](CCCN=C(N)N[CH](CC(O)=O)C(O)=O)C(O)
    =O; N[C@@H](CCCN=C(N)N[C@@H](CC(O)=O)C(O
    )=O)C(O)=O; C(C[C@@H](C(=O)O)N)C/N=C(\N)
    /N[C@@H](CC(=O)O)C(=O)O; C(CC(C(=O)O)N)C
    N=C(N)NC(CC(=O)O)C(=O)O    		 ARGININOSUCCINATE
    14859 AS2
    DB04498
    ZINC000003870023    		 4 C4 H7 N O3 InChI=1S/C4H7NO3/c5-3(1-2
    -6)4(7)8/h2-3H,1,5H2,(H,7
    ,8)/t3-/m1/s1;
    HOSWPDPVFBCLSY-GSVOUGTGSA-N    		 C(C=O)C(C(=O)O)N; N[CH](CC=O)C(O)=O; C(C
    =O)[C@H](C(=O)O)N; O=CCC(N)C(=O)O; N[C@H
    ](CC=O)C(O)=O    		 (2R)-2-AMINO-4-OXOBUTANOIC ACID;
    ASPARTATE SEMIALDEHYDE
    14860 AS3
    CHEMBL302657    		 2 C9 H14 N2 InChI=1S/C9H14N2/c1-3-4-8
    -5-7(2)6-9(10)11-8/h5-6H,
    3-4H2,1-2H3,(H2,10,11);
    QGCCHDIBMYPTPX-UHFFFAOYSA-N    		 CCCc1cc(cc(n1)N)C; n1c(cc(cc1N)C)CCC; CC
    Cc1cc(C)cc(N)n1    		 4-METHYL-6-PROPYLPYRIDIN-2-AMINE
    14861 AS4
    CHEMBL273453
    DB04630
    ZINC000003833824    		 3 C21 H28 O5 InChI=1S/C21H28O5/c1-20-7
    -6-13(24)8-12(20)2-3-14-1
    5-4-5-16(18(26)10-22)21(1
    5,11-23)9-17(25)19(14)20/
    h8,11,14-17,19,22,25H,2-7
    ,9-10H2,1H3/t14-,15-,16+,
    17-,19+,20-,21+/m0/s1;
    PQSUYGKTWSAVDQ-ZVIOFETBSA-N    		 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO
    )C=O)O; C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H
    ]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=
    O)O; C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC
    [C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O
    ; O=C(CO)C3C2(C=O)CC(O)C4C1(C(=CC(=O)CC1
    )CCC4C2CC3)C; C[C]12CCC(=O)C=C1CC[CH]3[C
    H]4CC[CH](C(=O)CO)[C]4(C[CH](O)[CH]23)C=
    O    		 ALDOSTERONE;
    (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL
    14862 AS6
    CHEMBL1738764
    ZINC000066167000    		 1 C26 H33 N5 O4 S InChI=1S/C26H33N5O4S/c1-1
    8(2)31(24-13-20(17-32)6-5
    -19(24)3)25-7-8-27-26(29-
    25)28-21-14-22(30-9-11-35
    -12-10-30)16-23(15-21)36(
    4,33)34/h5-8,13-16,18,32H
    ,9-12,17H2,1-4H3,(H,27,28
    ,29);
    AAXNCGQOXAXDOW-UHFFFAOYSA-N    		 Cc1ccc(cc1N(c2ccnc(n2)Nc3cc(cc(c3)S(=O)(
    =O)C)N4CCOCC4)C(C)C)CO; CC(C)N(c1ccnc(Nc
    2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(
    CO)ccc4C; O=S(=O)(c3cc(cc(Nc2nc(N(c1cc(c
    cc1C)CO)C(C)C)ccn2)c3)N4CCOCC4)C    		 {4-METHYL-3-[(1-METHYLETHYL)(2-{[3-(METHYLSULFONYL)-5-MORPHOLIN-4-YLPHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENYL}METHANOL
    14863 AS7
    ZINC000098208675    		 0 C12 H13 N3 O3 InChI=1S/C12H13N3O3/c13-6
    -8-1-3-9(4-2-8)7-15-11(16
    )5-10(14)12(17)18/h1-4,10
    H,5,7,14H2,(H,15,16)(H,17
    ,18)/t10-/m0/s1;
    ZRGFVKOBJUGWGG-JTQLQIEISA-N    		 c1cc(ccc1CNC(=O)CC(C(=O)O)N)C#N; c1cc(cc
    c1CNC(=O)C[C@@H](C(=O)O)N)C#N; N[C@@H](C
    C(=O)NCc1ccc(cc1)C#N)C(O)=O; N[CH](CC(=O
    )NCc1ccc(cc1)C#N)C(O)=O; O=C(O)C(N)CC(=O
    )NCc1ccc(C#N)cc1    		 N4-(4-cyanobenzyl)-L-asparagine
    14864 AS8 1 C2 H4 O5 S InChI=1S/C2H4O5S/c1-2(3)7
    -8(4,5)6/h1H3,(H,4,5,6);
    HZWXJJCSDBQVLF-UHFFFAOYSA-N    		 CC(=O)O[S](O)(=O)=O; CC(=O)OS(=O)(=O)O ACETYLSULFATE;
    SULFO ETHANOATE
    14865 AS9
    ZINC000058631951    		 10 C5 H10 N O6 P InChI=1S/C5H10NO6P/c1-13(
    11,12)6-3(5(9)10)2-4(7)8/
    h3H,2H2,1H3,(H,7,8)(H,9,1
    0)(H2,6,11,12)/t3-/m0/s1;
    GKKRPYJQMIDFSC-VKHMYHEASA-N    		 C[P](O)(=O)N[CH](CC(O)=O)C(O)=O; O=C(O)C
    (NP(=O)(O)C)CC(=O)O; C[P@](O)(=O)N[C@@H]
    (CC(O)=O)C(O)=O; CP(=O)(NC(CC(=O)O)C(=O)
    O)O; C[P@](=O)(N[C@@H](CC(=O)O)C(=O)O)O    		 N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID;
    N-PHOSPHONOMETHYL-L-ASPARTIC ACID;
    (2S)-2-(HYDROPEROXY(METHOXY)PHOSPHORYLAMINO)SUCCINIC ACID
    14866 ASA 0 C4 H7 N O3 InChI=1S/C4H7NO3/c5-3(2-6
    )1-4(7)8/h2-3H,1,5H2,(H,7
    ,8)/t3-/m0/s1;
    CGJJPOYORMGCGE-VKHMYHEASA-N    		 N[CH](CC(O)=O)C=O; N[C@@H](CC(O)=O)C=O;
    O=CC(N)CC(=O)O; C(C(C=O)N)C(=O)O; C([C@@
    H](C=O)N)C(=O)O    		 ASPARTIC ALDEHYDE
    14867 ASB
    DB03522
    ZINC000006360489    		 0 C6 H9 N O6 InChI=1S/C6H9NO6/c7-3(6(1
    1)12)1-5(10)13-2-4(8)9/h3
    H,1-2,7H2,(H,8,9)(H,11,12
    )/t3-/m0/s1;
    VYJCBTPDYBSANG-VKHMYHEASA-N    		 C([C@@H](C(=O)O)N)C(=O)OCC(=O)O; N[CH](C
    C(=O)OCC(O)=O)C(O)=O; C(C(C(=O)O)N)C(=O)
    OCC(=O)O; N[C@@H](CC(=O)OCC(O)=O)C(O)=O;
    O=C(OCC(=O)O)CC(C(=O)O)N    		 ASPARTIC ACID-4-CARBOXYMETHYL ESTER
    14868 ASC
    CHEMBL196
    DB00126
    ZINC000100006770    		 74 C6 H8 O6 InChI=1S/C6H8O6/c7-1-2(8)
    5-3(9)4(10)6(11)12-5/h2,5
    ,7-10H,1H2/t2-,5+/m0/s1;
    CIWBSHSKHKDKBQ-JLAZNSOCSA-N    		 OC[CH](O)[CH]1OC(=O)C(=C1O)O; C(C(C1C(=C
    (C(=O)O1)O)O)O)O; C([C@@H]([C@@H]1C(=C(C
    (=O)O1)O)O)O)O; OC[C@H](O)[C@H]1OC(=O)C(
    =C1O)O; O=C1OC(C(O)=C1O)C(O)CO    		 ASCORBIC ACID;
    Vitamin C
    14869 ASD
    CHEMBL274826
    DB01536
    ZINC000004428526    		 49 C19 H26 O2 InChI=1S/C19H26O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h11,14-16H,3-10
    H2,1-2H3/t14-,15-,16-,18-
    ,19-/m0/s1;
    AEMFNILZOJDQLW-QAGGRKNESA-N    		 CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C; C[
    C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4(
    [C@H]3CCC4=O)C; O=C3CCC4C2C(C1(C(=CC(=O)
    CC1)CC2)C)CCC34C; C[C]12CC[CH]3[CH](CCC4
    =CC(=O)CC[C]34C)[CH]1CCC2=O; C[C@]12CC[C
    @H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C
    CC2=O    		 4-ANDROSTENE-3-17-DIONE
    14870 ASE
    CHEMBL33103
    DB04275
    ZINC000000066104    		 4 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-8(
    15)13-5-4-9-7-14-12-3-2-1
    0(16)6-11(9)12/h2-3,6-7,1
    4,16H,4-5H2,1H3,(H,13,15);
    MVAWJSIDNICKHF-UHFFFAOYSA-N    		 O=C(NCCc2c1cc(O)ccc1nc2)C; CC(=O)NCCc1c[
    nH]c2ccc(O)cc12; CC(=O)NCCc1c[nH]c2c1cc(
    cc2)O    		 N-ACETYL SEROTONIN
    14871 ASF
    DB07387
    ZINC000003130413    		 1 C7 H14 O4 S InChI=1S/C7H14O4S/c1-2-3-
    5-12(10,11)6-4-7(8)9/h2-6
    H2,1H3,(H,8,9);
    GSHVAQAKBLEIEY-UHFFFAOYSA-N    		 CCCC[S](=O)(=O)CCC(O)=O; CCCCS(=O)(=O)CC
    C(=O)O; O=S(=O)(CCC(=O)O)CCCC    		 3-(BUTYLSULPHONYL)-PROPANOIC ACID
    14872 ASG
    DB01872
    ZINC000013513371    		 43 C8 H15 N O9 S InChI=1S/C8H15NO9S/c1-3(1
    1)9-5-6(12)7(18-19(14,15)
    16)4(2-10)17-8(5)13/h4-8,
    10,12-13H,2H2,1H3,(H,9,11
    )(H,14,15,16)/t4-,5-,6-,7
    +,8-/m1/s1;
    WHCJUIFHMJFEFZ-UIAUGNHASA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O
    )CO)OS(=O)(=O)O)O; O=S(=O)(O)OC1C(OC(O)C
    (NC(=O)C)C1O)CO; CC(=O)N[CH]1[CH](O)O[CH
    ](CO)[CH](O[S](O)(=O)=O)[CH]1O; CC(=O)N[
    C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)
    =O)[C@@H]1O; CC(=O)NC1C(C(C(OC1O)CO)OS(=
    O)(=O)O)O    		 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose;
    2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE;
    N-acetyl-4-O-sulfo-beta-D-galactosamine;
    2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactose;
    2-acetamido-2-deoxy-4-O-sulfo-D-galactose;
    2-acetamido-2-deoxy-4-O-sulfo-galactose
    14873 ASH
    CHEMBL1231066
    ZINC000058650296    		 1 C21 H19 Cl N6 O InChI=1S/C21H19ClN6O/c22-
    19-13-24-21-20(26-18(14-2
    8(19)21)15-2-1-7-23-12-15
    )25-16-3-5-17(6-4-16)27-8
    -10-29-11-9-27/h1-7,12-14
    H,8-11H2,(H,25,26);
    FXFAGYZXIGMEEG-UHFFFAOYSA-N    		 Clc1cnc2n1cc(nc2Nc3ccc(cc3)N4CCOCC4)c5cc
    cnc5; c1cc(cnc1)c2cn3c(cnc3c(n2)Nc4ccc(c
    c4)N5CCOCC5)Cl; Clc1cnc2n1cc(nc2Nc4ccc(N
    3CCOCC3)cc4)c5cccnc5    		 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine
    14874 ASI 0 C4 H6 N O4 InChI=1/C4H7NO4/c5-2(4(8)
    9)1-3(6)7/h2H,1,5H2,(H,6,
    7)(H,8,9)/p-1/t2-/m0/s1/f
    C4H6NO4/h6H/q-1;
    CKLJMWTZIZZHCS-QKJHDDKEDV    		 N[C@@H](CC(O)=O)C([O-])=O; [O-]C(=O)C(N)
    CC(=O)O; N[CH](CC(O)=O)C([O-])=O; C(C(C(
    =O)[O-])N)C(=O)O; C([C@@H](C(=O)[O-])N)C
    (=O)O    		 L-ISO-ASPARTATE
    14875 ASJ
    ZINC000004181820    		 0 C4 H9 N O3 InChI=1S/C4H9NO3/c5-3(2-6
    )1-4(7)8/h3,6H,1-2,5H2,(H
    ,7,8)/t3-/m0/s1;
    BUZICZZQJDLXJN-VKHMYHEASA-N    		 N[CH](CO)CC(O)=O; N[C@H](CO)CC(O)=O; C(C
    (CO)N)C(=O)O; C([C@@H](CO)N)C(=O)O; O=C(
    O)CC(N)CO    		 (3S)-3-amino-4-hydroxybutanoic acid
    14876 ASK 0 C5 H9 N O3 InChI=1S/C5H9NO3/c1-3(7)4
    (6)2-5(8)9/h4H,2,6H2,1H3,
    (H,8,9)/t4-/m0/s1;
    GLBZTEXOKUGEES-BYPYZUCNSA-N    		 CC(=O)C(CC(=O)O)N; CC(=O)[CH](N)CC(O)=O;
    CC(=O)[C@@H](N)CC(O)=O; CC(=O)[C@H](CC(
    =O)O)N; O=C(C)C(N)CC(=O)O    		 DEHYDROXYMETHYLASPARTIC ACID;
    ASPARTYLMETHANE
    14877 ASL 0 C7 H11 N O6 InChI=1S/C7H11NO6/c1-3(6(
    10)11)14-5(9)2-4(8)7(12)1
    3/h3-4H,2,8H2,1H3,(H,10,1
    1)(H,12,13);
    CWUGTWXZZHPDGI-UHFFFAOYSA-N    		 CC(OC(=O)CC(N)C(O)=O)C(O)=O; CC(C(=O)O)O
    C(=O)CC(C(=O)O)N; O=C(OC(C(=O)O)C)CC(C(=
    O)O)N    		 ASPARTIC ACID-4-CARBOXYETHYL ESTER
    14878 ASM
    ZINC000033821207    		 0 C8 H10 N2 O3 InChI=1S/C8H10N2O3/c9-6(8
    (12)13)5-7(11)10-3-1-2-4-
    10/h1-4,6H,5,9H2,(H,12,13
    )/t6-/m0/s1;
    CYQJJKDVTYUIFU-LURJTMIESA-N    		 c1ccn(c1)C(=O)CC(C(=O)O)N; N[CH](CC(=O)n
    1cccc1)C(O)=O; c1ccn(c1)C(=O)C[C@@H](C(=
    O)O)N; N[C@@H](CC(=O)n1cccc1)C(O)=O; O=C
    (n1cccc1)CC(C(=O)O)N    		 2-AMINO-4-OXO-4(1H-PYRROL-1-YL)BUTANOIC ACID
    14879 ASN
    CHEMBL58832
    DB00174
    ZINC000001532556    		 137 C4 H8 N2 O3 InChI=1S/C4H8N2O3/c5-2(4(
    8)9)1-3(6)7/h2H,1,5H2,(H2
    ,6,7)(H,8,9)/t2-/m0/s1;
    DCXYFEDJOCDNAF-REOHCLBHSA-N    		 N[C@@H](CC(N)=O)C(O)=O; O=C(N)CC(N)C(=O)
    O; N[CH](CC(N)=O)C(O)=O; C(C(C(=O)O)N)C(
    =O)N; C([C@@H](C(=O)O)N)C(=O)N    		 ASPARAGINE
    14880 ASO
    CHEMBL344637
    ZINC000004097377    		 31 C6 H12 O5 InChI=1S/C6H12O5/c7-1-4-6
    (10)5(9)3(8)2-11-4/h3-10H
    ,1-2H2/t3-,4+,5+,6+/m0/s1;
    MPCAJMNYNOGXPB-SLPGGIOYSA-N    		 C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O;
    OC[CH]1OC[CH](O)[CH](O)[CH]1O; OC[C@H]1
    OC[C@H](O)[C@@H](O)[C@@H]1O; C1C(C(C(C(O
    1)CO)O)O)O; OC1C(OCC(O)C1O)CO    		 1,5-anhydro-D-glucitol;
    1,5-ANHYDROSORBITOL
    14881 ASP
    CHEMBL274323
    DB00128
    ZINC000000895032    		 454 C4 H7 N O4 InChI=1S/C4H7NO4/c5-2(4(8
    )9)1-3(6)7/h2H,1,5H2,(H,6
    ,7)(H,8,9)/t2-/m0/s1;
    CKLJMWTZIZZHCS-REOHCLBHSA-N    		 C(C(C(=O)O)N)C(=O)O; C([C@@H](C(=O)O)N)C
    (=O)O; N[CH](CC(O)=O)C(O)=O; N[C@@H](CC(
    O)=O)C(O)=O; O=C(O)CC(N)C(=O)O    		 ASPARTIC ACID
    14882 ASQ 0 C4 H8 N O7 P InChI=1/C4H8NO7P/c5-2(4(7
    )8)1-3(6)12-13(9,10)11/h2
    H,1,5H2,(H,7,8)(H2,9,10,1
    1)/t2-/m0/s1/f/h7,9-10H;
    IXZNKTPIYKDIGG-ANURBJKSDQ    		 C(C(C(=O)O)N)C(=O)OP(=O)(O)O; N[CH](CC(=
    O)O[P](O)(O)=O)C(O)=O; O=C(OP(=O)(O)O)CC
    (C(=O)O)N; N[C@@H](CC(=O)O[P](O)(O)=O)C(
    O)=O; C([C@@H](C(=O)O)N)C(=O)OP(=O)(O)O    		 PHOSPHOASPARTATE
    14883 ASR
    CHEMBL351769
    DB03006    		 2 C6 H8 As N O3 InChI=1S/C6H8AsNO3/c8-6-3
    -1-5(2-4-6)7(9,10)11/h1-4
    H,8H2,(H2,9,10,11);
    XKNKHVGWJDPIRJ-UHFFFAOYSA-N    		 Nc1ccc(cc1)[As](O)(O)=O; c1cc(ccc1N)[As]
    (=O)(O)O; O=[As](O)(O)c1ccc(N)cc1    		 4-AMINOPHENYLARSONIC ACID
    14884 ASS
    ZINC000103532629    		 2 C29 H39 N3 O InChI=1S/C29H39N3O/c1-4-1
    6-30(2)23-27-20-26-21-28(
    12-13-29(26)31(27)3)33-19
    -8-11-24-14-17-32(18-15-2
    4)22-25-9-6-5-7-10-25/h4-
    7,9-10,12-13,16,20-21,24H
    ,8,11,14-15,17-19,22-23H2
    ,1-3H3/b16-4+;
    ALOOECSBFUZTAZ-AYSLTRBKSA-N    		 CC=CN(C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4
    )ccc2n1C; CC=CN(C)Cc1cc2cc(ccc2n1C)OCCCC
    3CCN(CC3)Cc4ccccc4; C/C=C/N(C)Cc1cc2cc(c
    cc2n1C)OCCCC3CCN(CC3)Cc4ccccc4; C\C=C\N(
    C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4)ccc2n
    1C    		 (E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine;
    ASS234, bound form
    14885 AST
    DB18509    		 10 As O3 InChI=1S/AsO3/c2-1(3)4/q-
    3;
    OWTFKEBRIAXSMO-UHFFFAOYSA-N    		 [O-][As]([O-])[O-] ARSENITE
    14886 ASU
    ZINC000006361534    		 0 C5 H11 O6 P S InChI=1S/C5H11O6PS/c6-3-1
    -5(7)13-4(3)2-11-12(8,9)1
    0/h3-7H,1-2H2,(H2,8,9,10)
    /t3-,4+,5-/m0/s1;
    LISKFBQBDFDUEX-LMVFSUKVSA-N    		 O=P(OCC1SC(O)CC1O)(O)O; C1C(C(SC1O)COP(=
    O)(O)O)O; O[C@@H]1C[C@H](O)[C@@H](CO[P](
    O)(O)=O)S1; C1[C@@H]([C@H](S[C@@H]1O)COP
    (=O)(O)O)O; O[CH]1C[CH](O)[CH](CO[P](O)(
    O)=O)S1    		 4'-THIO-2'4'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE
    14887 ASV
    DB03427
    ZINC000006363128    		 4 C13 H21 N3 O6 S InChI=1S/C13H21N3O6S/c1-2
    -8(13(21)22)16-11(18)9(6-
    23)15-10(17)5-3-4-7(14)12
    (19)20/h2,7-9,23H,1,3-6,1
    4H2,(H,15,17)(H,16,18)(H,
    19,20)(H,21,22)/t7-,8+,9-
    /m0/s1;
    JJJCGQKXGIRXKN-YIZRAAEISA-N    		 O=C(NC(\C=C)C(=O)O)C(NC(=O)CCCC(C(=O)O)N
    )CS; C=CC(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C
    (=O)O)N; C=C[C@H](C(=O)O)NC(=O)[C@H](CS)
    NC(=O)CCC[C@@H](C(=O)O)N; N[C@@H](CCCC(=
    O)N[C@@H](CS)C(=O)N[C@H](C=C)C(O)=O)C(O)
    =O; N[CH](CCCC(=O)N[CH](CS)C(=O)N[CH](C=
    C)C(O)=O)C(O)=O    		 DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE
    14888 ASW
    CHEMBL43
    DB00276
    ZINC000003812923    		 11 C21 H19 N3 O3 S InChI=1S/C21H19N3O3S/c1-2
    7-20-13-14(24-28(2,25)26)
    11-12-19(20)23-21-15-7-3-
    5-9-17(15)22-18-10-6-4-8-
    16(18)21/h3-13,24H,1-2H3,
    (H,22,23);
    XCPGHVQEEXUHNC-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccc(c(OC)c1)Nc2c4c(nc3c2cccc3
    )cccc4)C; COc1cc(N[S](C)(=O)=O)ccc1Nc2c3
    ccccc3nc4ccccc24; COc1cc(ccc1Nc2c3ccccc3
    nc4c2cccc4)NS(=O)(=O)C    		 N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;
    Amsacrine
    14889 ASX 0 C4 H6 N O2 X2 ;
    		 *=C(*)C[C@@H](C(=O)O)N; *=C(*)CC(C(=O)O)
    N; C(C[CH](N)C(O)=O)(=[F,Cl,Br,I])[F,Cl,
    Br,I]; C(C[C@H](N)C(O)=O)(=[F,Cl,Br,I])[
    F,Cl,Br,I]    		 ASP/ASN AMBIGUOUS
    14890 ASY
    ZINC000101424794    		 3 C18 H32 O3 InChI=1S/C18H32O3/c1-2-3-
    4-5-8-11-14-17(19)15-12-9
    -6-7-10-13-16-18(20)21/h8
    ,11H,2-7,9-10,12-16H2,1H3
    ,(H,20,21)/b11-8+;
    IEQLMTRAAYQDSD-DHZHZOJOSA-N    		 CCCCCC=CCC(=O)CCCCCCCCC(O)=O; CCCCC\C=C\
    CC(=O)CCCCCCCCC(O)=O; O=C(C/C=C/CCCCC)CC
    CCCCCCC(=O)O; CCCCC\C=C\CC(=O)CCCCCCCCC(
    =O)O; CCCCCC=CCC(=O)CCCCCCCCC(=O)O    		 (12E)-10-oxooctadec-12-enoic acid
    14891 ASZ
    ZINC000001671858    		 1 C4 H11 N O3 S InChI=1S/C4H11NO3S/c1-5(2
    )3-4-9(6,7)8/h3-4H2,1-2H3
    ,(H,6,7,8);
    CFAFEJHONLMPQY-UHFFFAOYSA-N    		 CN(C)CCS(=O)(=O)O; CN(C)CC[S](O)(=O)=O;
    O=S(=O)(O)CCN(C)C    		 2-(DIMETHYLAMINO)ETHANESULFONIC ACID
    14892 AT1
    CHEMBL594840
    DB02347
    ZINC000002047684    		 5 C11 H19 N2 O7 P InChI=1S/C11H19N2O7P/c1-1
    1(2,3)8-6(4-7(12)10(14)15
    )9(13-20-8)19-5-21(16,17)
    18/h7H,4-5,12H2,1-3H3,(H,
    14,15)(H2,16,17,18)/t7-/m
    0/s1;
    AGSOOCUNMTYPSE-ZETCQYMHSA-N    		 CC(C)(C)c1onc(OC[P](O)(O)=O)c1C[C@H](N)C
    (O)=O; CC(C)(C)c1c(c(no1)OCP(=O)(O)O)CC(
    C(=O)O)N; O=P(O)(O)COc1noc(c1CC(C(=O)O)N
    )C(C)(C)C; CC(C)(C)c1c(c(no1)OCP(=O)(O)O
    )C[C@@H](C(=O)O)N; CC(C)(C)c1onc(OC[P](O
    )(O)=O)c1C[CH](N)C(O)=O    		 (S)-2-AMINO-3-(5-TERT-BUTYL-3-(PHOSPHONOMETHOXY)-4-ISOXAZOLYL)PROPIONIC ACID
    14893 AT2
    CHEMBL420671
    DB07388    		 14 C14 H21 N3 O2 InChI=1S/C14H21N3O2/c1-3-
    19-14(18)17-8-5-12(6-9-17
    )16-13-10-11(2)4-7-15-13/
    h4,7,10,12H,3,5-6,8-9H2,1
    -2H3,(H,15,16);
    LNRMJBWADUSJTA-UHFFFAOYSA-N    		 CCOC(=O)N1CCC(CC1)Nc2cc(C)ccn2; CCOC(=O)
    N1CCC(CC1)Nc2cc(ccn2)C; O=C(OCC)N2CCC(Nc
    1nccc(c1)C)CC2    		 ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE
    14894 AT3
    CHEMBL1231076
    ZINC000000163689    		 13 C7 H16 N O S InChI=1S/C7H16NOS/c1-7(9)
    10-6-5-8(2,3)4/h5-6H2,1-4
    H3/q+1;
    GFFIJCYHQYHUHB-UHFFFAOYSA-N    		 CC(=O)SCC[N+](C)(C)C; O=C(SCC[N+](C)(C)C
    )C    		 ACETYLTHIOCHOLINE;
    2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINIUM
    14895 AT4
    CHEMBL335206    		 9 C10 H15 N5 O9 P2 S InChI=1S/C10H15N5O9P2S/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(23-10)1
    -22-25(18,19)24-26(20,21)
    27/h2-4,6-7,10,16-17H,1H2
    ,(H,18,19)(H2,11,12,13)(H
    2,20,21,27)/t4-,6-,7-,10-
    /m1/s1;
    HCIKUKNAJRJFOW-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)S)O)O)
    N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(
    O)OP(=O)(O)S)O)O)N; Nc1ncnc2n(cnc12)[C@@
    H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(S)=O)[C
    @@H](O)[C@H]3O; O=P(O)(S)OP(=O)(O)OCC3OC
    (n2cnc1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(cnc
    12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(S)=O)[
    CH](O)[CH]3O    		 5'-O-[(R)-HYDROXY(THIOPHOSPHONOOXY)PHOSPHORYL]ADENOSINE;
    ADENOSINE 5'-O-(2-THIODIPHOSPHATE)
    14896 AT5
    CHEMBL1081615
    DB04631
    ZINC000014262625    		 12 C15 H21 Cl2 N O5 InChI=1S/C15H21Cl2NO5/c1-
    7(9(17)6-16)5-8(2)11(19)1
    0-12(20)13(22-3)15(23-4)1
    8-14(10)21/h7-9H,5-6H2,1-
    4H3,(H2,18,20,21)/t7-,8-,
    9-/m0/s1;
    OVULNOOPECCZRG-CIUDSAMLSA-N    		 COC1=C(OC)C(=C(C(=O)N1)C(=O)[C@@H](C)C[C
    @H](C)[C@@H](Cl)CCl)O; O=C(C1=C(O)C(OC)=
    C(OC)NC1=O)C(C)CC(C)C(Cl)CCl; CC(CC(C)C(
    =O)C1=C(C(=C(NC1=O)OC)OC)O)C(CCl)Cl; C[C
    @@H](C[C@H](C)C(=O)C1=C(C(=C(NC1=O)OC)OC
    )O)[C@H](CCl)Cl; COC1=C(OC)C(=C(C(=O)N1)
    C(=O)[CH](C)C[CH](C)[CH](Cl)CCl)O    		 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-HYDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE;
    ATPENIN A5;
    AA5
    14897 AT6
    CHEMBL1221659
    DB07389
    ZINC000000008707    		 2 C16 H16 N4 O InChI=1S/C16H16N4O/c1-11-
    8-14(20-15(18)9-11)6-7-19
    -16(21)13-4-2-12(10-17)3-
    5-13/h2-5,8-9H,6-7H2,1H3,
    (H2,18,20)(H,19,21);
    QINCZVSBLITNRD-UHFFFAOYSA-N    		 N#Cc1ccc(cc1)C(=O)NCCc2nc(N)cc(c2)C; Cc1
    cc(nc(c1)N)CCNC(=O)c2ccc(cc2)C#N; Cc1cc(
    N)nc(CCNC(=O)c2ccc(cc2)C#N)c1    		 N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE
    14898 AT7
    ZINC000013509764    		 0 C10 H14 N8 O6 P InChI=1S/C10H13N8O6P/c11-
    8-6-9(14-2-13-8)18(3-15-6
    )10-5(16-17-12)7(19)4(24-
    10)1-23-25(20,21)22/h2-5,
    7,10,12,19H,1H2,(H3-,11,1
    3,14,20,21,22)/p+1/t4-,5-
    ,7-,10-/m1/s1;
    YGVUMZRSEUFODO-QYYRPYCUSA-O    		 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(\N=[N
    +]=[N@H])C3O; c1nc(c2c(n1)n(cn2)C3C(C(C(
    O3)COP(=O)(O)O)O)N=[N+]=N)N; c1nc(c2c(n1
    )n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(
    =O)(O)O)O)N=[N+]=N)N; Nc1ncnc2n(cnc12)[C
    H]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3N=[N+
    ]=N; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P]
    (O)(O)=O)[C@@H](O)[C@H]3N=[N+]=N    		 2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monophosphate
    14899 AT8 1 C24 H22 Cl3 N3 InChI=1S/C24H22Cl3N3/c1-2
    -16-5-3-4-6-17(16)18-8-7-
    15(11-19(18)25)14-28-10-9
    -24-29-22-12-20(26)21(27)
    13-23(22)30-24/h3-8,11-13
    ,28H,2,9-10,14H2,1H3,(H,2
    9,30);
    NBOVOCNPTOULPE-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(CNCCc3[nH]c4cc(Cl)c(Cl)c
    c4n3)cc2Cl; CCc1ccccc1c2ccc(cc2Cl)CNCCc3
    [nH]c4cc(c(cc4n3)Cl)Cl    		 2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
    14900 AT9
    CHEMBL1630001
    ZINC000066258646    		 4 C11 H17 F N5 O13 P3 InChI=1S/C11H17FN5O13P3/c
    1-11(12)6(18)4(2-27-32(23
    ,24)30-33(25,26)29-31(20,
    21)22)28-9(11)17-3-14-5-7
    (17)15-10(13)16-8(5)19/h3
    -4,6,9,18H,2H2,1H3,(H,23,
    24)(H,25,26)(H2,20,21,22)
    (H3,13,15,16,19)/t4-,6-,9
    -,11-/m1/s1;
    GFEXCNGIPRYQFE-GITKWUPZSA-N    		 C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(O)=O)O[C@H]1n2cnc3C(=O)N
    C(=Nc23)N; CC1(C(C(OC1n2cnc3c2N=C(NC3=O)
    N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)F; C[C
    ]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
    ; C[C@]1([C@@H]([C@H](O[C@H]1n2cnc3c2N=C
    (NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
    )F    		 [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;
    AT-9010
    14901 ATA
    DB02146
    ZINC000012501645    		 4 C18 H30 N8 O6 S InChI=1S/C18H30N8O6S/c1-4
    -20-16-24-17(22-9(2)3)26-
    18(25-16)33-8-11(14(30)21
    -7-13(28)29)23-12(27)6-5-
    10(19)15(31)32/h9-11H,4-8
    ,19H2,1-3H3,(H,21,30)(H,2
    3,27)(H,28,29)(H,31,32)(H
    2,20,22,24,25,26)/t10-,11
    -/m0/s1;
    WDLCRTLULMGVMR-QWRGUYRKSA-N    		 CCNc1nc(nc(n1)SCC(C(=O)NCC(=O)O)NC(=O)CC
    C(C(=O)O)N)NC(C)C; CCNc1nc(nc(n1)SC[C@@H
    ](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)
    NC(C)C; CCNc1nc(NC(C)C)nc(SC[CH](NC(=O)C
    C[CH](N)C(O)=O)C(=O)NCC(O)=O)n1; CCNc1nc
    (NC(C)C)nc(SC[C@H](NC(=O)CC[C@H](N)C(O)=
    O)C(=O)NCC(O)=O)n1; O=C(O)C(N)CCC(=O)NC(
    C(=O)NCC(=O)O)CSc1nc(nc(n1)NC(C)C)NCC    		 ATRAZINE GLUTATHIONE CONJUGATE
    14902 ATC
    ZINC000003932032    		 1 C25 H30 N4 O8 InChI=1S/C25H30N4O8/c1-28
    (2)9-14(30)27-13-6-5-10-7
    -11-8-12-18(29(3)4)21(33)
    17(24(26)36)23(35)25(12,3
    7)22(34)16(11)20(32)15(10
    )19(13)31/h5-6,11-12,18,3
    1,33-34,37H,7-9H2,1-4H3,(
    H2,26,36)(H,27,30)/t11-,1
    2-,18-,25-/m0/s1;
    OAZYAPOSQALFER-CLPWGHEBSA-N    		 CN(C)CC(=O)Nc1ccc2c(c1O)C(=O)C3=C(C4(C(C
    C3C2)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O; CN(
    C)CC(=O)Nc1ccc2C[CH]3C[CH]4[CH](N(C)C)C(
    =C(C(N)=O)C(=O)[C]4(O)C(=C3C(=O)c2c1O)O)
    O; CN(C)CC(=O)Nc1ccc2C[C@H]3C[C@H]4[C@H]
    (N(C)C)C(=C(C(N)=O)C(=O)[C@@]4(O)C(=C3C(
    =O)c2c1O)O)O; CN(C)CC(=O)Nc1ccc2c(c1O)C(
    =O)C3=C([C@]4([C@@H](C[C@@H]3C2)[C@@H](C
    (=C(C4=O)C(=O)N)O)N(C)C)O)O; O=C(Nc3c(O)
    c2C(=O)C1=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C(
    N(C)C)C4CC1Cc2cc3)CN(C)C    		 9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYCLINE
    14903 ATD 0 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(7(4-13)19-8)20-21(16,1
    7)18/h3,6-8,13H,2,4H2,1H3
    ,(H,11,14,15)(H2,16,17,18
    )/t6-,7+,8-/m0/s1;
    XXYIANZGUOSQHY-RNJXMRFFSA-N    		 CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO)O
    2)C(=O)NC1=O; O=C1NC(=O)N(C=C1C)C2OC(C(O
    P(=O)(O)O)C2)CO; CC1=CN(C(=O)NC1=O)[C@@H
    ]2C[C@@H]([C@H](O2)CO)OP(=O)(O)O; CC1=CN
    (C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)O; CC1
    =CN([C@@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO
    )O2)C(=O)NC1=O    		 THYMIDINE-3'-PHOSPHATE
    14904 ATE
    CHEMBL142348
    DB01889
    ZINC000004352598    		 2 C19 H30 O InChI=1S/C19H30O/c1-18-9-
    3-4-16(18)15-6-5-13-12-14
    (20)7-11-19(13,2)17(15)8-
    10-18/h3,9,13-17,20H,4-8,
    10-12H2,1-2H3/t13-,14+,15
    -,16-,17-,18-,19-/m0/s1;
    KRVXMNNRSSQZJP-PHFHYRSDSA-N    		 C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@
    H]4[C@@]3(CC[C@H](C4)O)C; C[C@]12CC[C@H]
    3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H
    ]1CC=C2; CC12CCC3C(C1CC=C2)CCC4C3(CCC(C4
    )O)C; C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)C
    C[C]34C)[CH]1CC=C2; OC4CCC3(C2C(C1C(C=CC
    1)(CC2)C)CCC3C4)C    		 16,17-ANDROSTENE-3-OL
    14905 ATF
    CHEMBL1160358
    ZINC000015501787    		 7 C11 H16 F2 N5 O12 P3 InChI=1S/C11H16F2N5O12P3/
    c12-11(13,31(21,22)23)32(
    24,25)30-33(26,27)28-1-4-
    6(19)7(20)10(29-4)18-3-17
    -5-8(14)15-2-16-9(5)18/h2
    -4,6-7,10,19-20H,1H2,(H,2
    4,25)(H,26,27)(H2,14,15,1
    6)(H2,21,22,23)/t4-,6-,7-
    ,10-/m1/s1;
    ODWAWOIUPXBZKQ-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(C(F)(F)P(=O)(O)O)O)O)O)N; FC(F)(P(
    =O)(O)O)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(
    ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@H
    ]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O
    [P@@](=O)(C(F)(F)P(=O)(O)O)O)O)O)N; Nc1n
    cnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](
    O)(=O)C(F)(F)[P](O)(O)=O)[CH](O)[CH]3O;
    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(
    =O)O[P@@](O)(=O)C(F)(F)[P](O)(O)=O)[C@@H
    ](O)[C@H]3O    		 PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER
    14906 ATG 0 C10 H16 N5 O12 P3 S InChI=1S/C10H16N5O12P3S/c
    11-8-5-9(13-2-12-8)15(3-1
    4-5)10-7(17)6(16)4(25-10)
    1-24-28(18,19)26-29(20,21
    )27-30(22,23)31/h2-4,6-7,
    10,16-17H,1H2,(H,18,19)(H
    ,20,21)(H2,11,12,13)(H2,2
    2,23,31)/t4-,6-,7-,10-/m1
    /s1;
    NLTUCYMLOPLUHL-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[P](O)(=O)O[P](O)(S)=O)[C@@H](O)[C@H]
    3O; O=P(O)(S)OP(=O)(O)OP(=O)(O)OCC3OC(n2
    cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O
    )(O)O[P@](=O)(O)O[P@@](=O)(O)S)O)O)N; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)S)O)O)N; Nc1ncnc2n(cnc12)
    [CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O
    )(S)=O)[CH](O)[CH]3O    		 PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
    14907 ATH
    DB03964    		 1 C6 H3 O7 InChI=1S/C6H6O7/c7-3(8)1-
    2(5(10)11)4(9)6(12)13/h1,
    4,9H,(H,7,8)(H,10,11)(H,1
    2,13)/p-3/b2-1+/t4-/m1/s1;
    WUUVSJBKHXDKBS-ROFOPDMZSA-K    		 [O-]C(=O)C(O)C(=C/C([O-])=O)\C(=O)[O-];
    C(=C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-];
    O[CH](C([O-])=O)C(=CC([O-])=O)C([O-])=O;
    O[C@@H](C([O-])=O)\C(=C/C([O-])=O)C([O-
    ])=O; C(=C(/[C@H](C(=O)[O-])O)\C(=O)[O-]
    )/C(=O)[O-]    		 4-HYDROXY-ACONITATE ION
    14908 ATI 0 C21 H38 N4 O8 InChI=1S/C21H38N4O8/c1-9(
    2)7-12(22)17(28)20(31)25-
    16(11(5)6)19(30)24-15(10(
    3)4)18(29)23-13(21(32)33)
    8-14(26)27/h9-13,15-17,28
    H,7-8,22H2,1-6H3,(H,23,29
    )(H,24,30)(H,25,31)(H,26,
    27)(H,32,33)/t12-,13+,15-
    ,16+,17+/m1/s1;
    QFAADIRHLBXJJS-FITYOTRXSA-N    		 CC(C)CC(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(
    =O)NC(CC(=O)O)C(=O)O)O)N; CC(C)C[C@H]([C
    @@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)
    C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N; CC(C)
    C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=
    O)N[C@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)
    =O; CC(C)C[CH](N)[CH](O)C(=O)N[CH](C(C)C
    )C(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)C(O
    )=O; O=C(NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O
    )O)C(C)C)C(C)C)C(O)C(N)CC(C)C    		 N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOYL)VALYLVALYLASPARTIC ACID;
    AMASTATIN
    14909 ATJ
    CHEMBL1231082
    ZINC000004529330    		 2 C2 H7 O3 P InChI=1S/C2H7O3P/c1-2-5-6
    (3)4/h6H,2H2,1H3,(H,3,4);
    VUERQRKTYBIULR-UHFFFAOYSA-N    		 CCO[P@@H](O)=O; CCOP(=O)O; O=P(O)OCC; CC
    O[P@H](=O)O; CCO[PH](O)=O    		 ETHYL HYDROGEN PHOSPHONATE
    14910 ATK
    CHEMBL2048144
    ZINC000043169397    		 1 C22 H22 N6 O2 InChI=1S/C22H22N6O2/c29-2
    2(30)9-15-7-8-27(14-15)20
    -12-23-13-21(26-20)28-19-
    10-18(6-5-16(19)11-24-28)
    25-17-3-1-2-4-17/h5-8,10-
    14,17,25H,1-4,9H2,(H,29,3
    0);
    YQTMYRNBXJDYDN-UHFFFAOYSA-N    		 OC(=O)Cc1ccn(c1)c2cncc(n2)n3ncc4ccc(NC5C
    CCC5)cc34; c1cc2cnn(c2cc1NC3CCCC3)c4cncc
    (n4)n5ccc(c5)CC(=O)O; O=C(O)Cc1ccn(c1)c2
    nc(cnc2)n4ncc3ccc(cc34)NC5CCCC5    		 (1-{6-[6-(cyclopentylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid
    14911 ATL
    ZINC000064417292    		 0 C11 H15 N2 O9 P InChI=1S/C11H15N2O9P/c1-5
    -2-13(10(16)12-8(5)15)9-6
    -7(14)11(22-9,3-20-6)4-21
    -23(17,18)19/h2,6-7,9,14H
    ,3-4H2,1H3,(H,12,15,16)(H
    2,17,18,19)/t6-,7+,9+,11-
    /m0/s1;
    BXKGBLDLIZEIJX-QJSROADHSA-N    		 CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)COP(=O
    )(O)O)O; CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O
    )CO[P](O)(O)=O)C(=O)NC1=O; CC1=CN([C@@H]
    2O[C@@]3(CO[C@H]2[C@H]3O)CO[P](O)(O)=O)C
    (=O)NC1=O; O=C1C(=CN(C(=O)N1)C3OC2(C(O)C
    3OC2)COP(=O)(O)O)C; CC1=CN(C(=O)NC1=O)[C
    @H]2[C@@H]3[C@H]([C@](O2)(CO3)COP(=O)(O)
    O)O    		 [(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
    14912 ATM
    CHEMBL257695
    DB03666
    ZINC000012503817    		 22 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c1-5
    -3-15(10(17)12-9(5)16)8-2
    -6(13-14-11)7(22-8)4-21-2
    3(18,19)20/h3,6-8H,2,4H2,
    1H3,(H,12,16,17)(H2,18,19
    ,20)/t6-,7+,8+/m0/s1;
    OIFWQOKDSPDILA-XLPZGREQSA-N    		 CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P]
    (O)(O)=O)O2)C(=O)NC1=O; O=C1NC(=O)N(C=C1
    C)C2OC(C(\N=[N+]=[N-])C2)COP(=O)(O)O; CC
    1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N=
    [N+]=[N-]; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@
    H]([C@H](O2)COP(=O)(O)O)N=[N+]=[N-]; CC1
    =CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P
    ](O)(O)=O)O2)C(=O)NC1=O    		 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE
    14913 ATO
    CHEMBL1231084
    ZINC000001661230    		 1 C3 H5 Cl O InChI=1S/C3H5ClO/c1-3(5)2
    -4/h2H2,1H3;
    BULLHNJGPPOUOX-UHFFFAOYSA-N    		 CC(=O)CCl; ClCC(=O)C CHLOROACETONE
    14914 ATP
    CHEMBL14249
    DB00171
    ZINC000004261765    		 10409 C10 H16 N5 O13 P3 InChI=1S/C10H16N5O13P3/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(17)6(16)4(26-10)1
    -25-30(21,22)28-31(23,24)
    27-29(18,19)20/h2-4,6-7,1
    0,16-17H,1H2,(H,21,22)(H,
    23,24)(H2,11,12,13)(H2,18
    ,19,20)/t4-,6-,7-,10-/m1/
    s1;
    ZKHQWZAMYRWXGA-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P]
    (O)(O)=O)[CH](O)[CH]3O; O=P(O)(O)OP(=O)(
    O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C
    3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H
    ]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(
    =O)(O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[
    C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O
    )=O)[C@@H](O)[C@H]3O    		 ADENOSINE-5'-TRIPHOSPHATE
    14915 ATQ
    CHEMBL362148
    DB02335
    ZINC000018354955    		 2 C3 H6 N2 S InChI=1S/C3H6N2S/c4-3-5-1
    -2-6-3/h1-2H2,(H2,4,5);
    REGFWZVTTFGQOJ-UHFFFAOYSA-N    		 NC1=NCCS1; N1=C(SCC1)N; C1CSC(=N1)N 2-AMINOTHIAZOLINE
    14916 ATR
    DB02363
    ZINC000013523101    		 32 C10 H16 N5 O13 P3 InChI=1S/C10H16N5O13P3/c1
    1-8-5-9(13-2-12-8)15(3-14
    -5)10-7(27-29(17,18)19)6(
    16)4(26-10)1-25-31(23,24)
    28-30(20,21)22/h2-4,6-7,1
    0,16H,1H2,(H,23,24)(H2,11
    ,12,13)(H2,17,18,19)(H2,2
    0,21,22)/t4-,6-,7-,10-/m1
    /s1;
    YPTPYQSAVGGMFN-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(
    =O)O[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O
    )=O; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O
    )(O)OP(=O)(O)O)O)OP(=O)(O)O)N; c1nc(c2c(
    n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@@](=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N; O
    =P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N
    )C(OP(=O)(O)O)C3O; Nc1ncnc2n(cnc12)[CH]3
    O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[C
    H]3O[P](O)(O)=O    		 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
    14917 ATS
    DB02937    		 2 C11 H18 As N5 O12 P2 InChI=1S/C11H18AsN5O12P2/
    c13-9-6-10(15-3-14-9)17(4
    -16-6)11-8(19)7(18)5(28-1
    1)1-27-31(25,26)29-30(23,
    24)2-12(20,21)22/h3-5,7-8
    ,11,18-19H,1-2H2,(H,23,24
    )(H,25,26)(H2,13,14,15)(H
    2,20,21,22)/t5-,7-,8-,11-
    /m1/s1;
    KHQOAQLQNLUEQN-IOSLPCCCSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)C[As](O)(O)=O)[CH](O)[CH]3O; O
    =[As](O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cn
    c1c(ncnc12)N)C(O)C3O; Nc1ncnc2n(cnc12)[C
    @@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)C
    [As](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2c(
    n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    [P@](=O)(O)O[P@@](=O)(C[As](=O)(O)O)O)O)
    O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O
    )(O)OP(=O)(C[As](=O)(O)O)O)O)O)N    		 GAMMA-ARSONO-BETA, GAMMA-METHYLENEADENOSINE-5'-DIPHOSPHATE
    14918 ATT
    CHEMBL249847
    DB07390
    ZINC000006379443    		 1 C13 H15 N5 O2 S2 InChI=1S/C13H15N5O2S2/c1-
    14-10(19)9(7-8-5-3-2-4-6-
    8)15-11(20)16-12-17-18-13
    (21)22-12/h2-6,9H,7H2,1H3
    ,(H,14,19)(H,18,21)(H2,15
    ,16,17,20)/t9-/m0/s1;
    RKWXKADYTDWZIJ-VIFPVBQESA-N    		 CNC(=O)C(Cc1ccccc1)NC(=O)Nc2nnc(s2)S; CN
    C(=O)[C@H](Cc1ccccc1)NC(=O)Nc2sc(S)nn2;
    CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc2nnc(s2)S
    ; CNC(=O)[CH](Cc1ccccc1)NC(=O)Nc2sc(S)nn
    2; O=C(Nc1nnc(S)s1)NC(C(=O)NC)Cc2ccccc2    		 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE
    14919 ATU
    CHEMBL50894
    DB04014
    ZINC000000023894    		 2 C16 H11 N3 O3 InChI=1S/C16H11N3O3/c20-1
    5-8-12-11-7-9(19(21)22)5-
    6-14(11)18-16(12)10-3-1-2
    -4-13(10)17-15/h1-7,18H,8
    H2,(H,17,20);
    OLUKILHGKRVDCT-UHFFFAOYSA-N    		 [O-][N+](=O)c1ccc2[nH]c3c(CC(=O)Nc4ccccc
    34)c2c1; [O-][N+](=O)c4cc1c(nc2c1CC(=O)N
    c3ccccc23)cc4; c1ccc2c(c1)-c3c(c4cc(ccc4
    [nH]3)[N+](=O)[O-])CC(=O)N2    		 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6-ONE;
    ALSTERPAULLONE
    14920 ATV
    ZINC000004013905    		 0 C15 H11 N O3 InChI=1S/C15H11NO3/c17-14
    -11-5-1-3-9-4-2-6-12(13(9
    )11)15(18)16(14)7-10-8-19
    -10/h1-6,10H,7-8H2/t10-/m
    1/s1;
    TVMJTOKZNPCXOO-SNVBAGLBSA-N    		 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC4CO4; O=C
    1N(C[CH]2CO2)C(=O)c3cccc4cccc1c34; c1cc2
    cccc3c2c(c1)C(=O)N(C3=O)C[C@@H]4CO4; O=C
    1N(C[C@@H]2CO2)C(=O)c3cccc4cccc1c34    		 2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione;
    N-(2,3-epoxypropyl)-1,8-naphthalimide
    14921 ATW 0 C20 H20 N6 O2 InChI=1S/C20H20N6O2/c1-13
    (2)23-16-4-3-15-9-22-26(1
    7(15)8-16)19-11-21-10-18(
    24-19)25-6-5-14(12-25)7-2
    0(27)28/h3-6,8-13,23H,7H2
    ,1-2H3,(H,27,28);
    BBYRUZKRFAIQSR-UHFFFAOYSA-N    		 CC(C)Nc1ccc2cnn(c2c1)c3cncc(n3)n4ccc(c4)
    CC(=O)O; O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc
    3ccc(cc34)NC(C)C; CC(C)Nc1ccc2cnn(c3cncc
    (n3)n4ccc(CC(O)=O)c4)c2c1    		 (1-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}-1H-pyrrol-3-yl)acetic acid
    14922 ATX
    DB07391    		 1 C9 H15 N3 O2 InChI=1S/C9H15N3O2/c1-5(1
    0)6(13)7-11-12-8(14-7)9(2
    ,3)4/h5H,10H2,1-4H3/t5-/m
    0/s1;
    PVDZDTVFUVTTDU-YFKPBYRVSA-N    		 O=C(c1nnc(o1)C(C)(C)C)C(N)C; C[C@@H](C(=
    O)c1nnc(o1)C(C)(C)C)N; C[C@H](N)C(=O)c1o
    c(nn1)C(C)(C)C; CC(C(=O)c1nnc(o1)C(C)(C)
    C)N; C[CH](N)C(=O)c1oc(nn1)C(C)(C)C    		 (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE;
    2-ALANYL-5-TERT-BUTYL-[1,3,4]-OXADIAZOLE
    14923 ATY
    DB02549
    ZINC000012502259    		 2 C12 H18 N2 O12 P2 InChI=1S/C12H18N2O12P2/c1
    -6-4-14(12(17)13-11(6)16)
    10-3-8(24-7(2)15)9(25-10)
    5-23-28(21,22)26-27(18,19
    )20/h4,8-10H,3,5H2,1-2H3,
    (H,21,22)(H,13,16,17)(H2,
    18,19,20)/t8-,9+,10+/m0/s
    1;
    UWSIAAWKEICIJY-IVZWLZJFSA-N    		 CC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(O)=O)N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O
    )NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)OC
    (=O)C; O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N
    C(=O)C(=C1)C)CC2OC(=O)C; CC(=O)O[C@H]1C[
    C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)
    N2C=C(C)C(=O)NC2=O; CC1=CN(C(=O)NC1=O)[C
    @H]2C[C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O
    )(O)O)OC(=O)C    		 3'-O-ACETYLTHYMIDINE-5'-DIPHOSPHATE
    14924 ATZ
    CHEMBL15063
    DB07392
    ZINC000003078958    		 1 C8 H14 Cl N5 InChI=1S/C8H14ClN5/c1-4-1
    0-7-12-6(9)13-8(14-7)11-5
    (2)3/h5H,4H2,1-3H3,(H2,10
    ,11,12,13,14);
    MXWJVTOOROXGIU-UHFFFAOYSA-N    		 Clc1nc(nc(n1)NC(C)C)NCC; CCNc1nc(Cl)nc(N
    C(C)C)n1; CCNc1nc(nc(n1)Cl)NC(C)C    		 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE;
    ATRAZINE
    14925 AU
    DB14534    		 87 Au InChI=1S/Au/q+1;
    ZBKIUFWVEIBQRT-UHFFFAOYSA-N    		 [Au+] GOLD ION
    14926 AU0
    ZINC000150339663    		 1 C30 H28 Cl4 N4 O4 InChI=1S/C30H28Cl4N4O4/c1
    -16(2)42-25-14-19(41-3)6-
    7-20(25)29-36-27(17-4-8-2
    1(31)23(33)12-17)28(18-5-
    9-22(32)24(34)13-18)38(29
    )30(40)37-11-10-35-26(39)
    15-37/h4-9,12-14,16,27-28
    H,10-11,15H2,1-3H3,(H,35,
    39)/t27-,28+/m0/s1;
    SOQGENPVVRSGAY-WUFINQPMSA-N    		 CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)
    C3)c4ccc(c(c4)Cl)Cl)c5ccc(c(c5)Cl)Cl)OC;
    COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C
    (=O)N3CCNC(=O)C3)c4ccc(Cl)c(Cl)c4)c5ccc(
    Cl)c(Cl)c5; CC(C)Oc1cc(ccc1C2=N[C@H]([C@
    H](N2C(=O)N3CCNC(=O)C3)c4ccc(c(c4)Cl)Cl)
    c5ccc(c(c5)Cl)Cl)OC; COc1ccc(c(OC(C)C)c1
    )C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc
    (Cl)c(Cl)c4)c5ccc(Cl)c(Cl)c5    		 Caylin-1;
    4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
    14927 AU1
    CHEMBL576570
    ZINC000013508991    		 8 C10 H16 N6 O9 P2 InChI=1S/C10H16N6O9P2/c11
    -8-5-9(13-2-12-8)16(3-14-
    5)10-7(18)6(17)4(25-10)1-
    24-27(22,23)15-26(19,20)2
    1/h2-4,6-7,10,17-18H,1H2,
    (H2,11,12,13)(H4,15,19,20
    ,21,22,23)/t4-,6-,7-,10-/
    m1/s1;
    FJNYKURUYWTJIG-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)N[P](O)(O)=O)[C@@H](O)[C@H]3O; c1nc(c2
    c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NP(=O)(O)O
    )O)O)O)N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]
    ([C@@H]([C@H](O3)COP(=O)(NP(=O)(O)O)O)O)
    O)N; O=P(O)(O)NP(=O)(O)OCC3OC(n2cnc1c(nc
    nc12)N)C(O)C3O; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3
    O    		 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine;
    Adenosine 5-(alpha,beta-imido)diphosphate
    14928 AU2 3 C22 H20 Cl2 N3 InChI=1S/C22H19Cl2N3/c23-
    17-12-15(13-18(24)22(17)1
    6-6-2-1-3-7-16)14-25-11-1
    0-21-26-19-8-4-5-9-20(19)
    27-21/h1-9,12-13,25H,10-1
    1,14H2,(H,26,27)/p+1;
    VTNLFGBARUUNPG-UHFFFAOYSA-O    		 c1ccc(cc1)c2c(cc(cc2Cl)C[NH2+]CCc3[nH]c4
    ccccc4n3)Cl; Clc1cc(C[NH2+]CCc2[nH]c3ccc
    cc3n2)cc(Cl)c1c4ccccc4    		 2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
    14929 AU3 13 Au InChI=1S/Au/q+3;
    CBMIPXHVOVTTTL-UHFFFAOYSA-N    		 [Au+3] GOLD 3+ ION
    14930 AU4
    ZINC000011737272    		 1 C17 H23 N3 InChI=1S/C17H23N3/c1-19(2
    )15-9-5-13(6-10-15)17(18)
    14-7-11-16(12-8-14)20(3)4
    /h5-12,17H,18H2,1-4H3;
    SGTJPINAQYDQHG-UHFFFAOYSA-N    		 CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)N; CN(C
    )c1ccc(cc1)C(N)c2ccc(cc2)N(C)C; N(c1ccc(
    cc1)C(c2ccc(N(C)C)cc2)N)(C)C    		 4,4'-(AMINOMETHYLENE)BIS(N,N-DIMETHYLANILINE)
    14931 AU5
    CHEMBL2140523
    ZINC000073096242    		 2 C24 H32 N6 O3 InChI=1S/C24H32N6O3/c1-28
    -12-10-17(11-13-28)33-18-
    8-9-19(21(14-18)32-3)26-2
    3-25-15-20-22(27-23)30(24
    (31)29(20)2)16-6-4-5-7-16
    /h8-9,14-17H,4-7,10-13H2,
    1-3H3,(H,25,26,27);
    YUKWVHPTFRQHMF-UHFFFAOYSA-N    		 COc1cc(OC2CCN(C)CC2)ccc1Nc3ncc4N(C)C(=O)
    N(C5CCCC5)c4n3; CN1CCC(CC1)Oc2ccc(c(c2)O
    C)Nc3ncc4c(n3)N(C(=O)N4C)C5CCCC5    		 9-CYCLOPENTYL-2-[[2-METHOXY-4-[(1-METHYLPIPERIDIN-4-YL)OXY]-PHENYL]AMINO]-7-METHYL-7,9-DIHYDRO-8H-PURIN-8-ONE
    14932 AU6
    CHEMBL4740650
    ZINC000002762849    		 4 C15 H14 N2 O3 InChI=1S/C15H14N2O3/c1-10
    -5-7-12(8-6-10)16-15(20)1
    7-13-4-2-3-11(9-13)14(18)
    19/h2-9H,1H3,(H,18,19)(H2
    ,16,17,20);
    TYCRWVKJQQIRNE-UHFFFAOYSA-N    		 OC(c1cc(ccc1)NC(Nc2ccc(C)cc2)=O)=O; Cc1c
    cc(cc1)NC(=O)Nc2cccc(c2)C(=O)O; Cc1ccc(N
    C(=O)Nc2cccc(c2)C(O)=O)cc1    		 3-{[(4-methylphenyl)carbamoyl]amino}benzoic acid
    14933 AU7 2 C26 H24 Cl N O3 InChI=1S/C26H24ClNO3/c1-1
    5(25-20(16-5-6-16)3-2-4-2
    2(25)27)31-19-10-11-23-21
    (13-19)26(17-7-8-17)18(14
    -28-23)9-12-24(29)30/h2-4
    ,9-17H,5-8H2,1H3,(H,29,30
    )/b12-9+/t15-/m0/s1;
    HOMQCLNBKVHZGD-RZXPCSSPSA-N    		 C[C@H](Oc1ccc2ncc(/C=C/C(O)=O)c(C3CC3)c2
    c1)c4c(Cl)cccc4C5CC5; C[C@@H](c1c(cccc1C
    l)C2CC2)Oc3ccc4c(c3)c(c(cn4)/C=C/C(=O)O)
    C5CC5; C[CH](Oc1ccc2ncc(C=CC(O)=O)c(C3CC
    3)c2c1)c4c(Cl)cccc4C5CC5; c2(C1CC1)cccc(
    c2C(C)Oc3ccc5c(c3)c(C4CC4)c(cn5)[C@H]=[C
    @H]C(O)=O)Cl; CC(c1c(cccc1Cl)C2CC2)Oc3cc
    c4c(c3)c(c(cn4)C=CC(=O)O)C5CC5    		 (2E)-3-{6-[(1S)-1-(2-chloro-6-cyclopropylphenyl)ethoxy]-4-cyclopropylquinolin-3-yl}prop-2-enoic acid
    14934 AU8 2 C13 H12 Cl2 N InChI=1S/C13H11Cl2N/c14-1
    1-6-9(8-16)7-12(15)13(11)
    10-4-2-1-3-5-10/h1-7H,8,1
    6H2/p+1;
    CVRVMSHFNIYTSS-UHFFFAOYSA-O    		 c1ccc(cc1)c2c(cc(cc2Cl)C[NH3+])Cl; [NH3+
    ]Cc1cc(Cl)c(c(Cl)c1)c2ccccc2    		 [3,5-bis(chloranyl)-4-phenyl-phenyl]methylazanium
    14935 AU9 2 C27 H27 N3 O5 S InChI=1S/C27H27N3O5S/c1-1
    8-22(21-9-3-2-4-10-21)11-
    6-12-24(18)34-16-25-29-30
    -27(35-25)36-17-20-8-5-7-
    19(13-20)14-28-23(15-31)2
    6(32)33/h2-13,23,28,31H,1
    4-17H2,1H3,(H,32,33)/t23-
    /m0/s1;
    AAJMOHIHVOUUDE-QHCPKHFHSA-N    		 Cc1c(cccc1OCc2nnc(o2)SCc3cccc(c3)CNC(CO)
    C(=O)O)c4ccccc4; Cc1c(OCc2oc(SCc3cccc(CN
    [CH](CO)C(O)=O)c3)nn2)cccc1c4ccccc4; Cc1
    c(OCc2oc(SCc3cccc(CN[C@@H](CO)C(O)=O)c3)
    nn2)cccc1c4ccccc4; Cc1c(cccc1OCc2nnc(o2)
    SCc3cccc(c3)CN[C@@H](CO)C(=O)O)c4ccccc4    		 (2~{S})-2-[[3-[[5-[(2-methyl-3-phenyl-phenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylamino]-3-oxidanyl-propanoic acid
    14936 AUB 4 C24 H32 N2 O4 InChI=1S/C24H32N2O4/c27-2
    2(28)18-1-5-20(6-2-18)30-
    21-7-3-19(4-8-21)25-23(29
    )26-24-12-15-9-16(13-24)1
    1-17(10-15)14-24/h1-2,5-6
    ,15-17,19,21H,3-4,7-14H2,
    (H,27,28)(H2,25,26,29)/t1
    5-,16+,17-,19-,21-,24-;
    KNBWKJBQDAQARU-GNCKNZPZSA-N    		 c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5
    CC(C3)CC(C5)C4; OC(=O)c1ccc(O[CH]2CC[CH]
    (CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1; O=
    C(O)c5ccc(OC4CCC(NC(=O)NC13CC2CC(C1)CC(C
    2)C3)CC4)cc5; OC(=O)c1ccc(O[C@@H]2CC[C@H
    ](CC2)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc1    		 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid
    14937 AUC 1 C2 Au N2 InChI=1S/2CN.Au/c2*1-2;;
    DGOHFTDNMSZWDQ-UHFFFAOYSA-N    		 C(#N)[Au]C#N; N#C[Au]C#N GOLD (I) CYANIDE ION
    14938 AUD
    CHEMBL176687
    DB16868
    ZINC000002009976    		 7 C4 H5 N O4 S InChI=1S/C4H5NO4S/c1-3-2-
    4(6)5-10(7,8)9-3/h2H,1H3,
    (H,5,6);
    YGCFIWIQZPHFLU-UHFFFAOYSA-N    		 CC1=CC(=O)NS(=O)(=O)O1; CC=1OS(=O)(=O)NC
    (=O)C=1; CC1=CC(=O)N[S](=O)(=O)O1    		 Acesulfame;
    6-methyl-2H-1,2lambda~6~,3-oxathiazine-2,2,4(3H)-trione
    14939 AUE
    ZINC000526061669    		 1 C12 H10 Cl N7 InChI=1S/C12H10ClN7/c13-6
    -3-1-2-5(4-6)7-9(14)18-11
    -8(17-7)10(15)19-12(16)20
    -11/h1-4H,(H6,14,15,16,18
    ,19,20);
    ZWNKKZSRANLVEW-UHFFFAOYSA-N    		 c1cc(cc(c1)Cl)c2c(nc3c(n2)c(nc(n3)N)N)N;
    Nc1nc(N)c2nc(c(N)nc2n1)c3cccc(Cl)c3; n1
    c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Cl    		 6-(3-chlorophenyl)pteridine-2,4,7-triamine
    14940 AUF 5 C6 H15 Au P InChI=1S/C6H15P.Au/c1-4-7
    (5-2)6-3;/h4-6H2,1-3H3;;
    NKNLIDCIHVTIMI-UHFFFAOYSA-N    		 [Au+].CC[P--](CC)CC; CC[P-](CC)(CC)[Au+] triethylphosphanuidylgold(1+);
    gold(I)-triethylphosphane
    14941 AUG
    ZINC000584905520    		 1 C12 H10 Br N7 InChI=1S/C12H10BrN7/c13-6
    -3-1-2-5(4-6)7-9(14)18-11
    -8(17-7)10(15)19-12(16)20
    -11/h1-4H,(H6,14,15,16,18
    ,19,20);
    UWFFWZGQGRBIBG-UHFFFAOYSA-N    		 n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Br; N
    c1nc(N)c2nc(c(N)nc2n1)c3cccc(Br)c3; c1cc
    (cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)N    		 6-(3-bromophenyl)pteridine-2,4,7-triamine
    14942 AUH 2 C25 H27 N3 O InChI=1S/C25H27N3O/c1-3-1
    9-8-4-5-9-20(19)21-13-12-
    18(16-24(21)29-2)17-26-15
    -14-25-27-22-10-6-7-11-23
    (22)28-25/h4-13,16,26H,3,
    14-15,17H2,1-2H3,(H,27,28
    );
    KSMDWYNAERSPNW-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2
    OC; CCc1ccccc1c2ccc(cc2OC)CNCCc3[nH]c4cc
    ccc4n3    		 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methoxy-phenyl]methyl]ethanamine
    14943 AUI
    ZINC000095921050    		 1 C25 H33 N O2 InChI=1S/C25H33NO2/c1-17(
    2)15-21(27)16-19(4)10-8-9
    -18(3)13-14-22-20(5)26-24
    -12-7-6-11-23(24)25(22)28
    /h6-7,10-13,15,21,27H,8-9
    ,14,16H2,1-5H3,(H,26,28)/
    b18-13+,19-10+/t21-/m0/s1;
    ODRSQPIWTIGZOH-ZDQFAWOQSA-N    		 CC(C)=C[C@H](O)CC(/C)=C/CCC(/C)=C/CC1=C(
    C)Nc2ccccc2C1=O; CC1=C(C(=O)c2ccccc2N1)C
    C=C(C)CCC=C(C)CC(C=C(C)C)O; CC1=C(C(=O)c
    2ccccc2N1)C/C=C(\C)/CC/C=C(\C)/C[C@H](C=
    C(C)C)O; CC(C)=C[CH](O)CC(C)=CCCC(C)=CCC
    1=C(C)Nc2ccccc2C1=O; O=C2c1c(cccc1)NC(=C
    2C\C=C(/C)CC\C=C(/C)CC(O)\C=C(/C)C)C    		 3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2-methylquinolin-4(1H)-one;
    Dehydroxy-aurachin RE
    14944 AUJ 8 C14 H23 N4 O10 P2 S InChI=1S/C14H23N4O10P2S/c
    1-8-11(4-5-26-30(24,25)28
    -29(21,22)23)31-13(14(3,1
    9)27-20)18(8)7-10-6-16-9(
    2)17-12(10)15/h6,19-20H,4
    -5,7H2,1-3H3,(H,24,25)(H2
    ,15,16,17)(H2,21,22,23)/t
    14-/m0/s1;
    IMARWCCDLODQKU-AWEZNQCLSA-N    		 Cc1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O
    )OP(=O)(O)O)[C@@](C)(O)OO; Cc1ncc(Cn2c(C
    )c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@](C)
    (O)OO)c(N)n1; Cc1ncc(Cn2c(C)c(CCO[P](O)(
    =O)O[P](O)(O)=O)sc2[C](C)(O)OO)c(N)n1; C
    c1ncc(c(n1)N)C[N]2=C(SC(=C2C)CCOP(=O)(O)
    OP(=O)(O)O)C(C)(O)OO    		 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{S})-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
    14945 AUK
    CHEMBL572434    		 6 C25 H33 N O2 InChI=1S/C25H33NO2/c1-18(
    2)10-8-11-19(3)12-9-13-20
    (4)16-17-22-21(5)26(28)24
    -15-7-6-14-23(24)25(22)27
    /h6-7,10,12,14-16,28H,8-9
    ,11,13,17H2,1-5H3/b19-12+
    ,20-16+;
    FIHXCHBEHLCXEG-YEFHWUCQSA-N    		 O=C2c1c(cccc1)N(O)C(=C2C\C=C(/C)CC\C=C(/
    C)CC\C=C(/C)C)C; CC1=C(C(=O)c2ccccc2N1O)
    C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C; CC(C)=CC
    CC(C)=CCCC(C)=CCC1=C(C)N(O)c2ccccc2C1=O;
    CC1=C(C(=O)c2ccccc2N1O)CC=C(C)CCC=C(C)C
    CC=C(C)C; CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1
    =C(C)N(O)c2ccccc2C1=O    		 1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one;
    Aurachin C
    14946 AUL
    ZINC000584905522    		 1 C24 H42 N3 O16 P3 InChI=1S/C24H42N3O16P3/c2
    8-14-10-5-3-1-2-4-8-12-21
    (30)25-13-9-6-7-11-18-16-
    27(24(32)26-23(18)31)22-1
    5-19(29)20(41-22)17-40-45
    (36,37)43-46(38,39)42-44(
    33,34)35/h7,11,16,19-20,2
    2,28-29H,1-6,8-10,12-15,1
    7H2,(H,25,30)(H,36,37)(H,
    38,39)(H,26,31,32)(H2,33,
    34,35)/b11-7+/t19-,20+,22
    +/m0/s1;
    YHNZXWUFXLSXJT-GJAYGDSISA-N    		 O=C(CCCCCCCCCO)NCCC[C@H]=CC=1C(NC(N(C=1)
    C2OC(C(C2)O)COP(OP(O)(=O)OP(O)(O)=O)(O)=
    O)=O)=O; C1[C@@H]([C@H](O[C@H]1N2C=C(C(=
    O)NC2=O)/C=C/CCCNC(=O)CCCCCCCCCO)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O; OCCCCCCCCCC(=O
    )NCCCC=CC1=CN([CH]2C[CH](O)[CH](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=
    O; OCCCCCCCCCC(=O)NCCC/C=C/C1=CN([C@H]2C
    [C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[
    P](O)(O)=O)O2)C(=O)NC1=O; C1C(C(OC1N2C=C
    (C(=O)NC2=O)C=CCCCNC(=O)CCCCCCCCCO)COP(=
    O)(O)OP(=O)(O)OP(=O)(O)O)O    		 2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate)
    14947 AUN
    CHEMBL4227006    		 1 C22 H20 Br N5 O2 InChI=1S/C22H20BrN5O2/c1-
    14(30-18-9-5-16(6-10-18)2
    0-12-28(2)13-25-20)21(29)
    27-22-24-11-19(26-22)15-3
    -7-17(23)8-4-15/h3-14H,1-
    2H3,(H2,24,26,27,29)/t14-
    /m0/s1;
    NCECUTFKDWLGRR-AWEZNQCLSA-N    		 C[C@@H](C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)O
    c3ccc(cc3)c4cn(cn4)C; C[CH](Oc1ccc(cc1)c
    2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4
    ; CC(C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)Oc3c
    cc(cc3)c4cn(cn4)C; C[C@H](Oc1ccc(cc1)c2c
    n(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4    		 (2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide
    14948 AUO
    ZINC000261362000    		 2 C38 H60 O18 InChI=1S/C38H60O18/c1-16-
    11-37-9-5-20-35(2,7-4-8-3
    6(20,3)34(49)50)21(37)6-1
    0-38(16,15-37)56-33-30(55
    -32-28(48)26(46)23(43)18(
    13-40)52-32)29(24(44)19(1
    4-41)53-33)54-31-27(47)25
    (45)22(42)17(12-39)51-31/
    h17-33,39-48H,1,4-15H2,2-
    3H3,(H,49,50)/t17-,18-,19
    -,20+,21+,22-,23-,24-,25+
    ,26+,27-,28-,29+,30-,31+,
    32+,33+,35-,36-,37-,38+/m
    1/s1;
    DRSKVOAJKLUMCL-MMUIXFKXSA-N    		 C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC
    [CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O[
    CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH]5O
    [CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C(O)=
    O; OCC1C(O)C(O)C(C(O1)OC2C(C(CO)OC(C2OC3
    OC(CO)C(C(C3O)O)O)OC76C(=C)/CC5(CCC4C(C(
    O)=O)(CCCC4(C5CC6)C)C)C7)O)O; CC12CCCC(C
    1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO
    )O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)
    CO)O)O)O)(C)C(=O)O; C[C@@]12CCC[C@@]([C@
    H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@
    H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C
    @H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)
    O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO
    )O)O)O)(C)C(=O)O; C[C@@]12CCC[C@](C)([C@
    H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C
    @@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[
    C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O
    [C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7
    O)C(O)=O    		 (8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid
    14949 AUP
    DB07393
    ZINC000035837003    		 1 C24 H21 N2 P InChI=1S/C24H21N2P/c1-2-1
    0-18(11-3-1)27-23(21-14-6
    -8-16-25-21)19-12-4-5-13-
    20(19)24(27)22-15-7-9-17-
    26-22/h1-3,6-11,14-17H,4-
    5,12-13H2;
    GSKNNHAAFLPYHG-UHFFFAOYSA-N    		 n1ccccc1c3c5c(c(c2ncccc2)p3c4ccccc4)CCCC
    5; c1ccc(cc1)p2c(c3c(c2c4ccccn4)CCCC3)c5
    ccccn5; C1CCc2c(C1)c([p](c3ccccc3)c2c4cc
    ccn4)c5ccccn5    		 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE
    14950 AUQ
    ZINC000002848101    		 1 C16 H16 I N O3 InChI=1S/C16H16INO3/c1-11
    (21-15-9-7-14(20-2)8-10-1
    5)16(19)18-13-5-3-12(17)4
    -6-13/h3-11H,1-2H3,(H,18,
    19)/t11-/m0/s1;
    OTYVYTRAYJQPRW-NSHDSACASA-N    		 C[C@@H](C(=O)Nc1ccc(cc1)I)Oc2ccc(cc2)OC;
    COc1ccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1
    ; COc1ccc(O[CH](C)C(=O)Nc2ccc(I)cc2)cc1;
    CC(C(=O)Nc1ccc(cc1)I)Oc2ccc(cc2)OC    		 (2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide
    14951 AUR
    DB07394
    ZINC000028539463    		 2 C25 H32 O8 InChI=1S/C25H32O8/c1-7-20
    -24(4)23(30-16(3)26)25(5,
    33-20)22(28)18(32-24)13-1
    1-9-8-10-12-17-15(2)19(29
    -6)14-21(27)31-17/h8-14,1
    8,20,22-23,28H,7H2,1-6H3/
    b9-8+,12-10+,13-11+/t18-,
    20+,22-,23+,24-,25-/m0/s1;
    QXCOFYWOWZJFEA-YJMRODJJSA-N    		 CC[C@@H]1[C@]2([C@H]([C@@](O1)([C@H]([C@
    @H](O2)\C=C\C=C\C=C\C3=C(C(=CC(=O)O3)OC)
    C)O)C)OC(=O)C)C; CC[C@H]1O[C@@]2(C)[C@@H
    ](O)[C@@H](O[C@]1(C)[C@H]2OC(C)=O)\C=C\C
    =C\C=C\C3=C(C)C(=CC(=O)O3)OC; CCC1C2(C(C
    (O1)(C(C(O2)C=CC=CC=CC3=C(C(=CC(=O)O3)OC
    )C)O)C)OC(=O)C)C; CC[CH]1O[C]2(C)[CH](O)
    [CH](O[C]1(C)[CH]2OC(C)=O)C=CC=CC=CC3=C(
    C)C(=CC(=O)O3)OC; O=C1OC(=C(C(OC)=C1)C)\
    C=C\C=C\C=C\C3OC2(C(OC(=O)C)C(OC2CC)(C3O
    )C)C    		 AUROVERTIN B
    14952 AUS 3 C14 H18 N2 O2 InChI=1S/C14H18N2O2/c17-1
    3(10-8-14(10)6-3-7-14)15-
    12-9-4-1-2-5-11(9)18-16-1
    2/h10H,1-8H2,(H,15,16,17)
    /t10-/m0/s1;
    LRTIDDCMWUKSQP-JTQLQIEISA-N    		 C1CCc2c(c(no2)NC(=O)C3CC34CCC4)C1; C1CCc
    2c(c(no2)NC(=O)[C@@H]3CC34CCC4)C1; O=C(N
    c1noc2CCCCc12)[CH]3CC34CCC4; O=C(Nc1noc2
    CCCCc12)[C@@H]3CC34CCC4    		 (2~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)spiro[2.3]hexane-2-carboxamide
    14953 AUT 1 C15 H15 Cl2 N InChI=1S/C15H15Cl2N/c1-2-
    11-5-3-4-6-12(11)15-13(16
    )7-10(9-18)8-14(15)17/h3-
    8H,2,9,18H2,1H3;
    ADAAVRXXVZLMDK-UHFFFAOYSA-N    		 CCc1ccccc1c2c(Cl)cc(CN)cc2Cl; CCc1ccccc1
    c2c(cc(cc2Cl)CN)Cl    		 [3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methanamine
    14954 AUU
    ZINC000008575885    		 1 C8 H13 N O2 InChI=1S/C8H13NO2/c9-8(7(
    10)11)4-5-1-2-6(8)3-5/h5-
    6H,1-4,9H2,(H,10,11)/t5-,
    6+,8+/m1/s1;
    MPUVBVXDFRDIPT-CHKWXVPMSA-N    		 N[C]1(C[CH]2CC[CH]1C2)C(O)=O; C1CC2C[C@H
    ]1[C@@](C2)(C(=O)O)N; C1CC2CC1CC2(C(=O)O
    )N; C(C1(C2CCC(C1)C2)N)(=O)O; N[C@]1(C[C
    @@H]2CC[C@H]1C2)C(O)=O    		 (1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
    14955 AUV
    CHEMBL4165953
    ZINC000016947593    		 4 C13 H10 O3 InChI=1S/C13H10O3/c14-12-
    7-2-1-6-11(12)9-4-3-5-10(
    8-9)13(15)16/h1-8,14H,(H,
    15,16);
    OCZVWZVTEQXRPI-UHFFFAOYSA-N    		 c1ccc(c(c1)c2cccc(c2)C(=O)O)O; OC(=O)c1c
    ccc(c1)c2ccccc2O    		 3-(2-hydroxyphenyl)benzoic acid
    14956 AUW
    CHEMBL4439686    		 2 C24 H23 Cl2 N3 InChI=1S/C24H23Cl2N3/c1-2
    -17-7-3-4-8-18(17)24-19(2
    5)13-16(14-20(24)26)15-27
    -12-11-23-28-21-9-5-6-10-
    22(21)29-23/h3-10,13-14,2
    7H,2,11-12,15H2,1H3,(H,28
    ,29);
    NIYHCLSRFWAFPP-UHFFFAOYSA-N    		 CCc1ccccc1c2c(cc(cc2Cl)CNCCc3[nH]c4ccccc
    4n3)Cl; CCc1ccccc1c2c(Cl)cc(CNCCc3[nH]c4
    ccccc4n3)cc2Cl    		 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine
    14957 AUX
    ZINC000263620840    		 0 C21 H29 N2 O3 InChI=1S/C21H28N2O3/c1-16
    (20(24)19(22-2)21(25)26)1
    0-5-3-4-8-14-23-15-9-12-1
    7-11-6-7-13-18(17)23/h3,5
    -7,9,11-13,15-16,19-20,22
    ,24H,4,8,10,14H2,1-2H3/p+
    1/b5-3+/t16-,19+,20-/m1/s
    1;
    OJLVMXCNIXABEP-ITMQFOJVSA-O    		 CN[C@@H]([C@H](O)[C@H](C)C\C=C\CCC[n+]1c
    ccc2ccccc12)C(O)=O; CN[CH]([CH](O)[CH](C
    )CC=CCCC[n+]1cccc2ccccc12)C(O)=O; CC(CC=
    CCCC[n+]1cccc2c1cccc2)C(C(C(=O)O)NC)O; C
    [C@H](C/C=C/CCC[n+]1cccc2c1cccc2)[C@H]([
    C@@H](C(=O)O)NC)O    		 4-METHYL-4-[8-QUINOLINIUM-4-ENE]-4,N-METHYL-THREONINE
    14958 AUY
    CHEMBL3775834
    ZINC000263620337    		 1 C12 H12 N2 O2 S InChI=1S/C12H12N2O2S/c1-8
    -4-9(17-7-8)5-14-11-6-13-
    3-2-10(11)12(15)16/h2-4,6
    -7,14H,5H2,1H3,(H,15,16);
    CXLKBDJGFBROEI-UHFFFAOYSA-N    		 Cc1cc(sc1)CNc2cnccc2C(=O)O; Cc1csc(CNc2c
    nccc2C(O)=O)c1    		 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
    14959 AUZ 0 C24 H24 Au2 N4 O2 InChI=1S/2C12H12N2.2Au.2O
    /c2*1-9-5-3-7-11(13-9)12-
    8-4-6-10(2)14-12;;;;/h2*3
    -8H,1-2H3;;;;/q;;2*+2;;;
    GICNHPJNXLRXOX-UHFFFAOYSA-N    		 Cc1cccc2c3cccc(C)[n+]3[Au]4(O[Au]5(O4)[n
    +]6c(C)cccc6c7cccc(C)[n+]57)[n+]12; Cc1c
    ccc-2[n+]1[Au]3([n+]4c2cccc4C)O[Au]5(O3)
    [n+]6c(cccc6-c7[n+]5c(ccc7)C)C    		 bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii)
    14960 AV0 139 C47 H88 O22 InChI=1S/C47H88O22/c1-3-5
    -7-9-11-13-15-17-19-47(20
    -18-16-14-12-10-8-6-4-2,2
    5-62-43-39(60)35(56)41(29
    (23-50)66-43)68-45-37(58)
    33(54)31(52)27(21-48)64-4
    5)26-63-44-40(61)36(57)42
    (30(24-51)67-44)69-46-38(
    59)34(55)32(53)28(22-49)6
    5-46/h27-46,48-61H,3-26H2
    ,1-2H3/t27-,28-,29-,30-,3
    1-,32-,33+,34+,35-,36-,37
    -,38-,39-,40-,41-,42-,43-
    ,44-,45-,46-/m1/s1;
    MADJBYLAYPCCOO-VWHTXWAPSA-N    		 CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1[C@@H]([
    C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([
    C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)CO[C@H
    ]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H
    ]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)
    O)O; C2(C(C(O)C(OC1OC(CO)C(O)C(O)C1O)C(C
    O)O2)O)OCC(CCCCCCCCCC)(CCCCCCCCCC)COC4OC
    (CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O; CCCC
    CCCCCCC(CCCCCCCCCC)(CO[C@@H]1O[C@H](CO)[
    C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)
    [C@H]2O)[C@H](O)[C@H]1O)CO[C@@H]3O[C@H](
    CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H
    ](O)[C@H]4O)[C@H](O)[C@H]3O; CCCCCCCCCCC
    (CCCCCCCCCC)(CO[CH]1O[CH](CO)[CH](O[CH]2
    O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH
    ]1O)CO[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)
    [CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O; CCCC
    CCCCCCC(CCCCCCCCCC)(COC1C(C(C(C(O1)CO)OC
    2C(C(C(C(O2)CO)O)O)O)O)O)COC3C(C(C(C(O3)
    CO)OC4C(C(C(C(O4)CO)O)O)O)O)O    		 Lauryl Maltose Neopentyl Glycol;
    2,2-didecylpropane-1,3-bis-b-D-maltopyranoside;
    2-decyl-2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}dodecyl4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
    14961 AV1 15 C15 H22 Br N5 O13 P2 InChI=1S/C15H22BrN5O13P2/
    c16-15-20-8-12(17)18-4-19
    -13(8)21(15)14-11(25)10(2
    4)7(33-14)3-32-36(28,29)3
    4-35(26,27)31-2-6-9(23)5(
    22)1-30-6/h4-7,9-11,14,22
    -25H,1-3H2,(H,26,27)(H,28
    ,29)(H2,17,18,19)/p-2/t5-
    ,6+,7+,9-,10+,11+,14+/m0/
    s1;
    DTBPYRLOWSYQCZ-ZVIMGNLFSA-L    		 Nc1ncnc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)
    (=O)OC[CH]4OC[CH](O)[CH]4O)[CH](O)[CH]3O
    )c(Br)nc12; O=P(O)(OCC1OCC(O)C1O)OP(=O)(
    O)OCC4OC(n3c(Br)nc2c(ncnc23)N)C(O)C4O; c
    1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(
    O)OP(=O)(O)OCC4C(C(CO4)O)O)O)O)N; c1nc(c
    2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([
    C@H](CO4)O)O)O)O)N; Nc1ncnc2n([C@@H]3O[C
    @H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@
    H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c(Br)nc12    		 [(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    8-BROMOADENOSINE-5'-O-DIPHOSPHORIBOSE
    14962 AV2 2 C10 H14 N5 O12 P2 V InChI=1S/C10H13N5O10P2.H2
    O.O.V/c11-8-5-9(13-2-12-8
    )15(3-14-5)10-7(17)6(16)4
    (24-10)1-23-27(21,22)25-2
    6(18,19)20;;;/h2-4,6-7,10
    H,1H2,(H,21,22)(H2,11,12,
    13)(H2,18,19,20);1H2;;/q-
    2;;;+3/p-1/t4-,6-,7-,10-;
    ;;/m1.../s1;
    PCCLXHWRDHBBRF-MSQVLRTGSA-M    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@
    H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[V](=O)(O
    4)O)N; c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(
    =O)(O)OP(=O)(O)O)O[V](=O)(O4)O)N; Nc1ncn
    c2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P]
    (O)(O)=O)[C@H]4O[V](O)(=O)O[C@@H]34; O=[
    V]1(OC2C(OC(C2O1)COP(=O)(O)OP(=O)(O)O)n3
    c4ncnc(N)c4nc3)O; Nc1ncnc2n(cnc12)[CH]3O
    [CH](CO[P](O)(=O)O[P](O)(O)=O)[CH]4O[V](
    O)(=O)O[CH]34    		 ADENOSINE-5'-DIPHOSPHATE-2',3'-VANADATE
    14963 AV3 14 C25 H27 F N4 O3 InChI=1S/C25H27FN4O3/c1-1
    6-12-17-19(29-16)6-7-21(2
    4(17)26)33-25-18-13-22(31
    -2)23(14-20(18)27-15-28-2
    5)32-11-5-10-30-8-3-4-9-3
    0/h6-7,13-15H,3-5,8-12H2,
    1-2H3;
    ZOVVOYNGCNKFNN-UHFFFAOYSA-N    		 CC1=Nc2ccc(c(c2C1)F)Oc3c4cc(c(cc4ncn3)OC
    CCN5CCCC5)OC; COc1cc2c(Oc3ccc4N=C(C)Cc4c
    3F)ncnc2cc1OCCCN5CCCC5; c12CC(C)=Nc1ccc(
    c2F)Oc4c3cc(OC)c(cc3ncn4)OCCCN5CCCC5    		 4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline;
    Cediranib
    14964 AV4
    CHEMBL4173706
    ZINC000031996916    		 4 C15 H15 N O2 InChI=1S/C15H15NO2/c1-16(
    2)14-8-4-6-12(10-14)11-5-
    3-7-13(9-11)15(17)18/h3-1
    0H,1-2H3,(H,17,18);
    IGKUVSHRCBIVKZ-UHFFFAOYSA-N    		 CN(C)c1cccc(c1)c2cccc(c2)C(=O)O; CN(C)c1
    cccc(c1)c2cccc(c2)C(O)=O    		 3-[3-(dimethylamino)phenyl]benzoic acid
    14965 AV5
    CHEMBL4160873    		 1 C20 H14 Cl N3 O3 InChI=1S/C20H14ClN3O3/c1-
    11-22-19-17(20(27)24(11)1
    0-16(25)26)14-4-2-3-5-15(
    14)23-18(19)12-6-8-13(21)
    9-7-12/h2-9H,10H2,1H3,(H,
    25,26);
    KIMGMXAXVXCCJI-UHFFFAOYSA-N    		 CC1=Nc2c(c3ccccc3nc2c4ccc(cc4)Cl)C(=O)N1
    CC(=O)O; CC1=Nc2c(nc3ccccc3c2C(=O)N1CC(O
    )=O)c4ccc(Cl)cc4    		 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
    14966 AV6
    CHEMBL1822156
    ZINC000000232252    		 1 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c20-1
    4-8-7-11(9-15(14)21)17-18
    -12-5-1-3-10-4-2-6-13(19-
    17)16(10)12/h1-9,17-21H;
    RBGFUFBYYJRGBW-UHFFFAOYSA-N    		 c1cc2cccc3c2c(c1)NC(N3)c4ccc(c(c4)O)O; N
    =3c2cccc1cccc(c12)NC=3c4ccc(O)c(O)c4; Oc
    1ccc(cc1O)C2Nc3cccc4cccc(N2)c34    		 4-(2,3-dihydro-1H-perimidin-2-yl)benzene-1,2-diol;
    4-{2,4-DIAZATRICYCLO[7.3.1.0]TRIDECA- 1(12),5,7,9(13),10-PENTAEN-3-YL}BENZENE-1,2-DIOL
    14967 AV7
    CHEMBL4170628
    ZINC000016947112    		 3 C15 H13 N O3 InChI=1S/C15H13NO3/c1-10(
    17)16-14-7-3-5-12(9-14)11
    -4-2-6-13(8-11)15(18)19/h
    2-9H,1H3,(H,16,17)(H,18,1
    9);
    PKQLIAIJVCDASV-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)c2cccc(c2)C(O)=O; CC(=O
    )Nc1cccc(c1)c2cccc(c2)C(=O)O    		 3-(3-acetamidophenyl)benzoic acid
    14968 AV8 2 C21 H20 N2 O7 InChI=1S/C21H20N2O7/c1-6-
    3-4-8-7(2)9-5-10-14(22)17
    (26)13(20(23)29)19(28)21(
    10,30)18(27)12(9)16(25)11
    (8)15(6)24/h3-4,10,14,24-
    26,30H,5,22H2,1-2H3,(H2,2
    3,29)/t10-,14+,21-/m1/s1;
    RKOLRLPHCAUUDK-JTWCOAEXSA-N    		 Cc1ccc2c(C)c3C[CH]4[CH](N)C(=C(C(N)=O)C(
    =O)[C]4(O)C(=O)c3c(O)c2c1O)O; Cc1ccc2c(c
    3c(c(c2c1O)O)C(=O)C4(C(C3)C(C(=C(C4=O)C(
    =O)N)O)N)O)C; Cc1ccc2c(c3c(c(c2c1O)O)C(=
    O)[C@@]4([C@H](C3)[C@@H](C(=C(C4=O)C(=O)
    N)O)N)O)C; Cc1ccc2c(C)c3C[C@@H]4[C@H](N)
    C(=C(C(N)=O)C(=O)[C@]4(O)C(=O)c3c(O)c2c1
    O)O    		 2-carboxamido-2-deacetyl-chelocardin;
    (4S,4aR,12aR)-4-azanyl-6,9-dimethyl-3,10,11,12a-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-4a,5-dihydro-4H-tetracene-2-carboxamide;
    amido-chelocardin
    14969 AV9
    CHEMBL1289494
    DB11800
    ZINC000001489430    		 5 C22 H19 Cl N4 O5 InChI=1S/C22H19ClN4O5/c1-
    12-8-21(27-32-12)26-22(28
    )25-16-5-4-13(9-15(16)23)
    31-18-6-7-24-17-11-20(30-
    3)19(29-2)10-14(17)18/h4-
    11H,1-3H3,(H2,25,26,27,28
    );
    SPMVMDHWKHCIDT-UHFFFAOYSA-N    		 COc1cc2nccc(Oc3ccc(NC(=O)N=C4NOC(=C4)C)c
    (Cl)c3)c2cc1OC; O=C(\N=C1/C=C(ON1)C)Nc4c
    cc(Oc2c3cc(OC)c(OC)cc3ncc2)cc4Cl; CC1=CC
    (=NC(=O)Nc2ccc(cc2Cl)Oc3ccnc4c3cc(c(c4)O
    C)OC)NO1; CC1=C/C(=N\C(=O)Nc2ccc(cc2Cl)O
    c3ccnc4c3cc(c(c4)OC)OC)/NO1    		 TIVOZANIB;
    1-{2-chloro-4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}-3-[(3E)-5-methylisoxazol-3(2H)-ylidene]urea
    14970 AVA
    CHEMBL4172180
    ZINC000002563821    		 4 C12 H9 N O2 InChI=1S/C12H9NO2/c14-12(
    15)10-5-3-4-9(8-10)11-6-1
    -2-7-13-11/h1-8H,(H,14,15
    );
    IRXFQXMHMRTLIR-UHFFFAOYSA-N    		 c1ccnc(c1)c2cccc(c2)C(=O)O; OC(=O)c1cccc
    (c1)c2ccccn2    		 3-pyridin-2-ylbenzoic acid
    14971 AVB
    ZINC000034939007    		 1 C11 H14 Br N3 O InChI=1S/C11H14BrN3O/c12-
    9-3-4-10(14-7-9)15-11(16)
    8-2-1-5-13-6-8/h3-4,7-8,1
    3H,1-2,5-6H2,(H,14,15,16)
    /t8-/m1/s1;
    LURZDHQDKHLCGG-MRVPVSSYSA-N    		 Brc1ccc(NC(=O)[C@@H]2CCCNC2)nc1; c1cc(nc
    c1Br)NC(=O)[C@@H]2CCCNC2; c1cc(ncc1Br)NC
    (=O)C2CCCNC2; Brc1ccc(NC(=O)[CH]2CCCNC2)
    nc1    		 (3~{R})-~{N}-(5-bromanylpyridin-2-yl)piperidine-3-carboxamide
    14972 AVC 0 C10 H13 N5 O9 P V InChI=1S/C10H12N5O7P.H2O.
    O.V/c11-8-5-9(13-2-12-8)1
    5(3-14-5)10-7(17)6(16)4(2
    2-10)1-21-23(18,19)20;;;/
    h2-4,6-7,10H,1H2,(H2,11,1
    2,13)(H2,18,19,20);1H2;;/
    q-2;;;+3/p-1/t4-,6-,7-,10
    -;;;/m1.../s1;
    RQINHAKDRDTLML-MSQVLRTGSA-M    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH]4O[V](O)(=O)O[CH]34; O=[V]1(OC2C(OC
    (C2O1)COP(=O)(O)O)n3c4ncnc(N)c4nc3)O; c1
    nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)O)O
    [V](=O)(O4)O)N; c1nc(c2c(n1)n(cn2)[C@H]3
    [C@H]4[C@@H]([C@H](O3)COP(=O)(O)O)O[V@@]
    (=O)(O4)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    H](CO[P](O)(O)=O)[C@H]4O[V](O)(=O)O[C@@H
    ]34    		 ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE
    14973 AVD
    CHEMBL1231097
    ZINC000058638794    		 4 C23 H12 Cl2 F2 N2 O5 InChI=1S/C23H12Cl2F2N2O5/
    c24-14-8-19-12(7-17(14)28
    -20-15(25)5-10(26)6-16(20
    )27)21(30)13(23(33)34)9-2
    9(19)18-4-2-1-3-11(18)22(
    31)32/h1-9,28H,(H,31,32)(
    H,33,34);
    OEMJXSVJXPIFMA-UHFFFAOYSA-N    		 Fc1cc(F)cc(Cl)c1Nc4c(Cl)cc2c(C(=O)C(=CN2
    c3ccccc3C(=O)O)C(=O)O)c4; c1ccc(c(c1)C(=
    O)O)N2C=C(C(=O)c3c2cc(c(c3)Nc4c(cc(cc4Cl
    )F)F)Cl)C(=O)O; OC(=O)C1=CN(c2ccccc2C(O)
    =O)c3cc(Cl)c(Nc4c(F)cc(F)cc4Cl)cc3C1=O    		 1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
    14974 AVE
    DB07395
    ZINC000003818707    		 4 C16 H8 Cl F5 N2 O5 InChI=1S/C16H8ClF5N2O5/c1
    7-8-5-10(19)9(18)4-7(8)13
    (25)24-15(28)23-11-2-1-6(
    14(26)27)3-12(11)29-16(20
    ,21)22/h1-5H,(H,26,27)(H2
    ,23,24,25,28);
    NWQGDIBCFLDHDO-UHFFFAOYSA-N    		 O=C(c1cc(F)c(F)cc1Cl)NC(=O)Nc2ccc(C(=O)O
    )cc2OC(F)(F)F; c1cc(c(cc1C(=O)O)OC(F)(F)
    F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F; OC(=O)c1
    ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F)
    (F)F)c1    		 4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid;
    4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid
    14975 AVF
    CHEMBL1231099
    DB07396
    ZINC000053683030    		 4 C20 H17 Cl F3 N3 O4 InChI=1S/C20H17ClF3N3O4/c
    21-13-9-15(24)14(23)8-12(
    13)18(28)26-20(31)25-16-7
    -11(22)1-2-17(16)27-5-3-1
    0(4-6-27)19(29)30/h1-2,7-
    10H,3-6H2,(H,29,30)(H2,25
    ,26,28,31);
    KAJJGOCSAXKXBD-UHFFFAOYSA-N    		 Fc1cc(c(Cl)cc1F)C(=O)NC(=O)Nc2cc(F)ccc2N
    3CCC(C(=O)O)CC3; OC(=O)C1CCN(CC1)c2ccc(F
    )cc2NC(=O)NC(=O)c3cc(F)c(F)cc3Cl; c1cc(c
    (cc1F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F)N3CCC
    (CC3)C(=O)O    		 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid;
    1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
    14976 AVG
    DB02971
    ZINC000003581194    		 1 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-2-4
    -11-3-1-5(8)6(9)10/h5H,1-
    4,7-8H2,(H,9,10)/t5-/m0/s
    1;
    FDDYPVBIHWFLOI-YFKPBYRVSA-N    		 C(COCCN)[C@@H](C(=O)O)N; NCCOCC[CH](N)C(
    O)=O; NCCOCC[C@H](N)C(O)=O; C(COCCN)C(C(
    =O)O)N; O=C(O)C(N)CCOCCN    		 2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC ACID
    14977 AVH 1 C8 H14 O2 InChI=1S/C8H14O2/c1-2-6-3
    -4-7(9)8(10)5-6/h2,6-10H,
    1,3-5H2/t6-,7?,8-/m1/s1;
    BSJHRRSHDADBTA-OECOWPMFSA-N    		 C=C[C@@H]1CCC([C@@H](C1)O)O; C1(CCC(\C=C
    )CC1O)O; C=CC1CCC(C(C1)O)O; O[CH]1CC[CH]
    (C[CH]1O)C=C; O[C@@H]1CC[C@H](C[C@H]1O)C
    =C    		 (1R,2R,4R)-4-ethenylcyclohexane-1,2-diol
    14978 AVI
    ZINC000005887755    		 7 C8 H13 N3 O2 InChI=1S/C8H13N3O2/c1-11(
    2)7(8(12)13)3-6-4-9-5-10-
    6/h4-5,7H,3H2,1-2H3,(H,9,
    10)(H,12,13)/t7-/m0/s1;
    IMOBSLOLPCWZKQ-ZETCQYMHSA-N    		 CN(C)[CH](Cc1c[nH]cn1)C(O)=O; CN(C)[C@@H
    ](Cc1c[nH]cn1)C(=O)O; O=C(O)C(N(C)C)Cc1n
    cnc1; CN(C)C(Cc1c[nH]cn1)C(=O)O; CN(C)[C
    @@H](Cc1c[nH]cn1)C(O)=O    		 N,N-dimethyl-L-histidine
    14979 AVJ 26 C9 H16 N3 O2 InChI=1S/C9H15N3O2/c1-12(
    2,3)8(9(13)14)4-7-5-10-6-
    11-7/h5-6,8H,4H2,1-3H3,(H
    -,10,11,13,14)/p+1/t8-/m0
    /s1;
    GPPYTCRVKHULJH-QMMMGPOBSA-O    		 C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O; O=C(
    O)C(Cc1cncn1)[N+](C)(C)C; C[N+](C)(C)[C@
    @H](Cc1[nH]cnc1)C(O)=O; C[N+](C)(C)C(Cc1
    cnc[nH]1)C(=O)O; C[N+](C)(C)[C@@H](Cc1cn
    c[nH]1)C(=O)O    		 N,N,N-trimethyl-histidine;
    Hercynine
    14980 AVK 1 C18 H18 Cl N3 InChI=1S/C18H18ClN3/c19-1
    7-12-14(13-20-9-8-18-21-1
    0-11-22-18)6-7-16(17)15-4
    -2-1-3-5-15/h1-7,10-12,20
    H,8-9,13H2,(H,21,22);
    HVVNUZVTSIFMPM-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]ccn3; Cl
    c1cc(CNCCc2[nH]ccn2)ccc1c3ccccc3    		 ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{H}-imidazol-2-yl)ethanamine
    14981 AVL
    CHEMBL19449
    DB05266
    ZINC000000004234    		 1 C14 H18 N2 O InChI=1S/C14H18N2O/c1-9(2
    )13-12(14(17)10(3)4)11-7-
    5-6-8-16(11)15-13/h5-10H,
    1-4H3;
    ZJVFLBOZORBYFE-UHFFFAOYSA-N    		 CC(C)C(=O)c1c2ccccn2nc1C(C)C; O=C(c1c2cc
    ccn2nc1C(C)C)C(C)C; CC(C)c1c(c2ccccn2n1)
    C(=O)C(C)C    		 2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
    14982 AVM 4 C24 H18 N2 O3 InChI=1S/C24H18N2O3/c1-15
    (27)26-22-6-2-4-17(13-22)
    19-10-20(12-21(11-19)24(2
    8)29)18-8-7-16-5-3-9-25-2
    3(16)14-18/h2-14H,1H3,(H,
    26,27)(H,28,29);
    HFHBEVQSZIRVAZ-UHFFFAOYSA-N    		 CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3ccc4cccnc4
    c3)C(O)=O; CC(=O)Nc1cccc(c1)c2cc(cc(c2)C
    (=O)O)c3ccc4cccnc4c3    		 3-(3-acetamidophenyl)-5-quinolin-7-yl-benzoic acid
    14983 AVN
    CHEMBL1231101
    ZINC000003871381    		 6 C5 H7 Cl N2 O3 InChI=1S/C5H7ClN2O3/c6-3-
    1-2(11-8-3)4(7)5(9)10/h2,
    4H,1,7H2,(H,9,10)/t2-,4-/
    m0/s1;
    QAWIHIJWNYOLBE-OKKQSCSOSA-N    		 C1C(ON=C1Cl)C(C(=O)O)N; N[C@@H]([C@@H]1C
    C(=NO1)Cl)C(O)=O; C1[C@H](ON=C1Cl)[C@@H]
    (C(=O)O)N; N[CH]([CH]1CC(=NO1)Cl)C(O)=O;
    ClC1=NOC(C(C(=O)O)N)C1    		 (2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETIC ACID;
    ACIVICIN
    14984 AVO 2 C10 H17 N3 O2 InChI=1S/C10H15N3O2/c14-1
    0(15)9(13-3-1-2-4-13)5-8-
    6-11-7-12-8/h6-7,9H,1-5H2
    ,(H,11,12)(H,14,15)/p+2/t
    9-/m0/s1;
    CXSFDCSBVZQXDD-VIFPVBQESA-P    		 c1c([nH]c[nH+]1)C[C@@H](C(=O)O)[NH+]2CCC
    C2; c1c([nH]c[nH+]1)CC(C(=O)O)[NH+]2CCCC
    2; OC(=O)[C@H](Cc1[nH]c[nH+]c1)[NH+]2CCC
    C2; OC(=O)[CH](Cc1[nH]c[nH+]c1)[NH+]2CCC
    C2    		 Pyrrolidinohistidine
    14985 AVP
    CHEMBL1673
    ZINC000013649795    		 1 C8 H14 N5 O12 P3 InChI=1S/C8H14N5O12P3/c9-
    8-11-6-5(7(14)12-8)10-3-1
    3(6)4-22-1-2-23-27(18,19)
    25-28(20,21)24-26(15,16)1
    7/h3H,1-2,4H2,(H,18,19)(H
    ,20,21)(H2,15,16,17)(H3,9
    ,11,12,14);
    AYWLSIKEOSXJLA-UHFFFAOYSA-N    		 c1nc2c(n1COCCO[P@@](=O)(O)O[P@](=O)(O)OP
    (=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(COCCO[P@]
    (O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)cnc2C(=
    O)N1; c1nc2c(n1COCCOP(=O)(O)OP(=O)(O)OP(
    =O)(O)O)N=C(NC2=O)N; NC1=Nc2n(COCCO[P](O
    )(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1    		 ACYCLOVIR TRIPHOSPHATE
    14986 AVQ
    CHEMBL2177858
    ZINC000095578227    		 1 C13 H10 Cl2 N4 O S InChI=1S/C13H10Cl2N4OS/c1
    -7-4-11(20)19-12(16-7)17-
    13(18-19)21-6-8-5-9(14)2-
    3-10(8)15/h2-5,20H,6H2,1H
    3;
    VQASKKWJQGYGRL-UHFFFAOYSA-N    		 Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1; Cc1
    cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O; Clc1
    cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)C    		 2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL
    14987 AVR
    ZINC000058632529    		 3 C13 H17 N3 O InChI=1S/C13H17N3O/c1-8(2
    )12-11(13(17)9(3)14)10-6-
    4-5-7-16(10)15-12/h4-9H,1
    4H2,1-3H3/t9-/m1/s1;
    JLKPIOQFGACSJO-SECBINFHSA-N    		 CC(C)c1c(c2ccccn2n1)C(=O)C(C)N; C[C@H](C
    (=O)c1c2ccccn2nc1C(C)C)N; CC(C)c1nn2cccc
    c2c1C(=O)[C@@H](C)N; O=C(c1c2ccccn2nc1C(
    C)C)C(N)C; CC(C)c1nn2ccccc2c1C(=O)[CH](C
    )N    		 (2R)-2-amino-1-[2-(1-methylethyl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one;
    (R)-2-amino-1-(2-isopropylpyrazolo[1,5-a]pyridin-3-yl)propan-1-one
    14988 AVT
    CHEMBL4168032    		 1 C21 H16 F N3 O4 InChI=1S/C21H16FN3O4/c1-1
    1-23-20-18(21(28)25(11)10
    -17(26)27)15-9-13(22)5-8-
    16(15)24-19(20)12-3-6-14(
    29-2)7-4-12/h3-9H,10H2,1-
    2H3,(H,26,27);
    DFNWHBVRWCMUBN-UHFFFAOYSA-N    		 COc1ccc(cc1)c2nc3ccc(F)cc3c4C(=O)N(CC(O)
    =O)C(=Nc24)C; CC1=Nc2c(c3cc(ccc3nc2c4ccc
    (cc4)OC)F)C(=O)N1CC(=O)O    		 2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
    14989 AVU
    ZINC000037868312    		 35 C15 H22 F N5 O12 P2 InChI=1S/C15H22FN5O12P2/c
    16-6-1-29-7(10(6)22)2-30-
    34(25,26)33-35(27,28)31-3
    -8-11(23)12(24)15(32-8)21
    -5-20-9-13(17)18-4-19-14(
    9)21/h4-8,10-12,15,22-24H
    ,1-3H2,(H,25,26)(H,27,28)
    (H2,17,18,19)/t6-,7-,8-,1
    0+,11-,12-,15-/m1/s1;
    GOCJJDZHXMDJEZ-WFCIOUKESA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)OC[CH]4OC[CH](F)[CH]4O)[CH](O)
    [CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO
    [P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@@H](F)
    [C@@H]4O)[C@@H](O)[C@H]3O; c1nc(c2c(n1)n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@]
    (=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@@H]
    (CO4)F)O)O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(
    C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CO4)F)O)
    O)O)N; FC1C(O)C(OC1)COP(=O)(O)OP(=O)(O)O
    CC4OC(n3cnc2c(ncnc23)N)C(O)C4O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose, ara-2'F-ADPR
    14990 AVV
    ZINC000058632744    		 1 C15 H22 F N5 O13 P2 InChI=1S/C15H22FN5O13P2/c
    16-15-19-12(17)8-13(20-15
    )21(4-18-8)14-11(25)10(24
    )7(33-14)3-32-36(28,29)34
    -35(26,27)31-2-6-9(23)5(2
    2)1-30-6/h4-7,9-11,14,22-
    25H,1-3H2,(H,26,27)(H,28,
    29)(H2,17,19,20)/t5-,6+,7
    +,9-,10+,11+,14+/m0/s1;
    INVLSELIWGCOEO-ZVIMGNLFSA-N    		 c1nc2c(nc(nc2n1C3C(C(C(O3)COP(=O)(O)OP(=
    O)(O)OCC4C(C(CO4)O)O)O)O)F)N; Nc1nc(F)nc
    2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](
    O)(=O)OC[C@H]4OC[C@H](O)[C@@H]4O)[C@@H](
    O)[C@H]3O; c1nc2c(nc(nc2n1[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)
    OC[C@@H]4[C@H]([C@H](CO4)O)O)O)O)F)N; O=
    P(OCC1OCC(O)C1O)(O)OP(=O)(O)OCC4OC(n3cnc
    2c(nc(F)nc23)N)C(O)C4O; Nc1nc(F)nc2n(cnc
    12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[
    CH]4OC[CH](O)[CH]4O)[CH](O)[CH]3O    		 [(2R,3S,4R,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    2-fluoro-adenosine diphosphate ribose, 2F-ADPRI
    14991 AVW
    ZINC000037868422    		 5 C15 H22 F N5 O12 P2 InChI=1S/C15H22FN5O12P2/c
    16-6-1-29-7(10(6)22)2-30-
    34(25,26)33-35(27,28)31-3
    -8-11(23)12(24)15(32-8)21
    -5-20-9-13(17)18-4-19-14(
    9)21/h4-8,10-12,15,22-24H
    ,1-3H2,(H,25,26)(H,27,28)
    (H2,17,18,19)/t6-,7+,8+,1
    0-,11+,12+,15+/m0/s1;
    GOCJJDZHXMDJEZ-AOOZFPJJSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)OC[CH]4OC[CH](F)[CH]4O)[CH](O)
    [CH]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([
    C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(
    O)OC[C@@H]4[C@H]([C@H](CO4)F)O)O)O)N; c1
    nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(
    =O)(O)OCC4C(C(CO4)F)O)O)O)N; FC1C(O)C(OC
    1)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc
    23)N)C(O)C4O; Nc1ncnc2n(cnc12)[C@@H]3O[C
    @H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4OC[C@
    H](F)[C@@H]4O)[C@@H](O)[C@H]3O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4S)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate;
    ribosyl-2-fluoro-deoxy-adenosine diphosphate ribose;
    ribo-2'F-ADPR
    14992 AVX
    CHEMBL1614842
    ZINC000064746566    		 4 C11 H10 Br N3 O2 InChI=1S/C11H10BrN3O2/c1-
    15-10(13)4-8(14-15)6-2-7(
    12)11-9(3-6)16-5-17-11/h2
    -4H,5,13H2,1H3;
    CYGCZVZRSOGLAB-UHFFFAOYSA-N    		 Cn1nc(cc1N)c2cc(Br)c3OCOc3c2; Cn1c(cc(n1
    )c2cc3c(c(c2)Br)OCO3)N; Brc1cc(cc2OCOc12
    )c3nn(c(N)c3)C    		 3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine
    14993 AVY 1 C31 H48 N4 O10 S InChI=1S/C31H48N4O10S/c1-
    20(2)17-23(26(37)33-24(27
    (38)46(41,42)43)18-22-11-
    14-32-25(22)36)34-28(39)4
    4-31(19-21-9-7-6-8-10-21)
    12-15-35(16-13-31)29(40)4
    5-30(3,4)5/h6-10,20,22-24
    ,27,38H,11-19H2,1-5H3,(H,
    32,36)(H,33,37)(H,34,39)(
    H,41,42,43)/t22-,23-,24-,
    27+/m0/s1;
    PJEUBFINPIVQHS-IPVQETTRSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)
    O)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)Cc3cc
    ccc3; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1
    CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC2(CCN
    (CC2)C(=O)OC(C)(C)C)Cc3ccccc3; C(CC1CCNC
    1=O)(C(S(O)(=O)=O)O)NC(C(CC(C)C)NC(=O)OC
    3(Cc2ccccc2)CCN(CC3)C(=O)OC(C)(C)C)=O; C
    C(C)C[CH](NC(=O)OC1(CCN(CC1)C(=O)OC(C)(C
    )C)Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[C
    H](O)[S](O)(=O)=O; CC(C)C[C@H](NC(=O)OC1
    (CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N
    [C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O
    )=O    		 (1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid;
    bound form
    14994 AVZ 2 C18 H19 Cl N3 InChI=1S/C18H18ClN3/c19-1
    8-10-14(11-20-9-8-16-12-2
    1-13-22-16)6-7-17(18)15-4
    -2-1-3-5-15/h1-7,10,12-13
    ,20H,8-9,11H2,(H,21,22)/p
    +1;
    ZDZNMCURGFHPDK-UHFFFAOYSA-O    		 c1ccc(cc1)c2ccc(cc2Cl)C[NH2+]CCc3c[nH]cn
    3; Clc1cc(C[NH2+]CCc2c[nH]cn2)ccc1c3cccc
    c3    		 (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-imidazol-4-yl)ethyl]azanium
    14995 AW0
    ZINC000095921135    		 1 C24 H34 N8 O4 InChI=1S/C24H34N8O4/c1-14
    (2)31(10-4-9-26-24(35)30-
    16-7-5-15(3)6-8-16)11-17-
    19(33)20(34)23(36-17)32-1
    3-29-18-21(25)27-12-28-22
    (18)32/h5-8,12-14,17,19-2
    0,23,33-34H,4,9-11H2,1-3H
    3,(H2,25,27,28)(H2,26,30,
    35)/t17-,19-,20-,23-/m1/s
    1;
    KQTSVJQPAVOUSL-ZDXOVATRSA-N    		 CC(C)N(CCCNC(=O)Nc1ccc(C)cc1)C[C@H]2O[C@
    H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34; Cc
    1ccc(cc1)NC(=O)NCCC[N@](C[C@@H]2[C@H]([C
    @H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(C)C;
    Cc1ccc(cc1)NC(=O)NCCCN(CC2C(C(C(O2)n3cnc
    4c3ncnc4N)O)O)C(C)C; CC(C)N(CCCNC(=O)Nc1
    ccc(C)cc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cn
    c4c(N)ncnc34; O=C(Nc1ccc(cc1)C)NCCCN(C(C
    )C)CC4OC(n3cnc2c(ncnc23)N)C(O)C4O    		 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine
    14996 AW1
    CHEMBL2171169
    ZINC000095557720    		 1 C27 H40 N8 O4 InChI=1S/C27H40N8O4/c1-16
    (2)34(12-6-11-29-26(38)33
    -18-9-7-17(8-10-18)27(3,4
    )5)13-19-21(36)22(37)25(3
    9-19)35-15-32-20-23(28)30
    -14-31-24(20)35/h7-10,14-
    16,19,21-22,25,36-37H,6,1
    1-13H2,1-5H3,(H2,28,30,31
    )(H2,29,33,38)/t19-,21-,2
    2-,25-/m1/s1;
    MTLMDZJUGDUTCP-PTGPVQHPSA-N    		 CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C
    (C(C(O2)n3cnc4c3ncnc4N)O)O; CC(C)N(CCCNC
    (=O)Nc1ccc(cc1)C(C)(C)C)C[CH]2O[CH]([CH]
    (O)[CH]2O)n3cnc4c(N)ncnc34; O=C(Nc1ccc(c
    c1)C(C)(C)C)NCCCN(C(C)C)CC4OC(n3cnc2c(nc
    nc23)N)C(O)C4O; CC(C)[N@](CCCNC(=O)Nc1cc
    c(cc1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H
    ](O2)n3cnc4c3ncnc4N)O)O; CC(C)N(CCCNC(=O
    )Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H]
    (O)[C@@H]2O)n3cnc4c(N)ncnc34    		 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine
    14997 AW2
    CHEMBL3087498
    ZINC000097956664    		 5 C28 H40 Br N7 O4 InChI=1S/C28H40BrN7O4/c1-
    16(2)35(12-6-11-31-27(39)
    34-18-9-7-17(8-10-18)28(3
    ,4)5)14-20-22(37)23(38)26
    (40-20)36-13-19(29)21-24(
    30)32-15-33-25(21)36/h7-1
    0,13,15-16,20,22-23,26,37
    -38H,6,11-12,14H2,1-5H3,(
    H2,30,32,33)(H2,31,34,39)
    /t20-,22-,23-,26-/m1/s1;
    IQCKJUKAQJINMK-HUBRGWSESA-N    		 CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)CC2C
    (C(C(O2)n3cc(c4c3ncnc4N)Br)O)O; CC(C)[N@
    ](CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@@H]2[
    C@H]([C@H]([C@@H](O2)n3cc(c4c3ncnc4N)Br)
    O)O; Brc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C
    (C)C)CCCNC(=O)Nc4ccc(cc4)C(C)(C)C)N    		 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    14998 AW3
    ZINC000098208680    		 1 C25 H34 Br N7 O4 InChI=1S/C25H34BrN7O4/c1-
    25(2,3)14-5-7-15(8-6-14)3
    2-24(36)29-10-4-9-28-11-1
    7-19(34)20(35)23(37-17)33
    -12-16(26)18-21(27)30-13-
    31-22(18)33/h5-8,12-13,17
    ,19-20,23,28,34-35H,4,9-1
    1H2,1-3H3,(H2,27,30,31)(H
    2,29,32,36)/t17-,19-,20-,
    23-/m1/s1;
    RFVBTQBCRYTKHX-ZDXOVATRSA-N    		 CC(C)(C)c1ccc(cc1)NC(=O)NCCCNC[C@@H]2[C@
    H]([C@H]([C@@H](O2)n3cc(c4c3ncnc4N)Br)O)
    O; CC(C)(C)c1ccc(cc1)NC(=O)NCCCNCC2C(C(C
    (O2)n3cc(c4c3ncnc4N)Br)O)O; Brc2c1c(ncnc
    1n(c2)C3OC(C(O)C3O)CNCCCNC(=O)Nc4ccc(cc4
    )C(C)(C)C)N    		 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    14999 AW4 1 C22 H32 Cl N3 O8 S InChI=1S/C22H32ClN3O8S/c1
    -13(2)10-17(26-22(30)34-9
    -7-14-4-3-5-16(23)11-14)2
    0(28)25-18(21(29)35(31,32
    )33)12-15-6-8-24-19(15)27
    /h3-5,11,13,15,17-18,21,2
    9H,6-10,12H2,1-2H3,(H,24,
    27)(H,25,28)(H,26,30)(H,3
    1,32,33)/t15-,17-,18-,21-
    /m0/s1;
    OKWOXOSOFIECOU-DBSRCYSRSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OCCc2cccc(c2)Cl;
    CC(C)C[CH](NC(=O)OCCc1cccc(Cl)c1)C(=O)N[
    CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O; C
    1(=O)NCCC1CC(NC(C(NC(=O)OCCc2cccc(c2)Cl)
    CC(C)C)=O)C(O)S(O)(=O)=O; CC(C)CC(C(=O)N
    C(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCCc2c
    ccc(c2)Cl; CC(C)C[C@H](NC(=O)OCCc1cccc(C
    l)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H]
    (O)[S](O)(=O)=O    		 (1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid;
    bound form
    15000 AW5
    CHEMBL2146905
    ZINC000001646464    		 1 C8 H8 O3 InChI=1S/C8H8O3/c1-5-2-6(
    8(10)11)4-7(9)3-5/h2-4,9H
    ,1H3,(H,10,11);
    CFXOUQXGRQXUSE-UHFFFAOYSA-N    		 Cc1cc(O)cc(c1)C(O)=O; Cc1cc(cc(c1)O)C(=O
    )O    		 3-methyl-5-oxidanyl-benzoic 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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