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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    14201
    AX8
    CHEMBL520667
    ZINC000000461252    		 6 C14 H11 Cl2 N3 InChI=1S/C14H11Cl2N3/c15-
    10-6-5-9(7-11(10)16)8-19-
    13-4-2-1-3-12(13)18-14(19
    )17/h1-7H,8H2,(H2,17,18);
    JBNABAJVIVYIDA-UHFFFAOYSA-N    		 Clc1ccc(cc1Cl)Cn2c3ccccc3nc2N; Nc1nc2ccc
    cc2n1Cc3ccc(Cl)c(Cl)c3; c1ccc2c(c1)nc(n2
    Cc3ccc(c(c3)Cl)Cl)N    		 1-(3,4-dichlorobenzyl)-1H-benzimidazol-2-amine
    14202
    AX9    		 61 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h14-15,26,35H,7-13H2,1
    -6H3,(H,36,43)(H,37,42)(H
    ,38,39)(H,40,41)/b27-14-,
    28-15-/t26-/m1/s1;
    MZFCOERRVCGRTL-ZTYGKHTCSA-N    		 CCC1=C(C)[C@@H](CC2=NC(=C/c3[nH]c(/C=C/4
    NC(=O)C(=C/4CC)C)c(C)c3CCC(O)=O)\C(=C2C)
    CCC(O)=O)NC1=O; O=C(O)CCc1c(C)c(/C=C2\NC
    (=O)C(C)=C2CC)[NH]c1/C=C1\N=C(CC2NC(=O)C
    (CC)=C2C)C(C)=C1CCC(=O)O; CCC1=C(C)[CH](
    CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4CC)C)c(C
    )c3CCC(O)=O)C(=C2C)CCC(O)=O)NC1=O; CCC1=
    C(C(NC1=O)CC2=NC(=Cc3c(c(c([nH]3)C=C4C(=
    C(C(=O)N4)C)CC)C)CCC(=O)O)C(=C2C)CCC(=O)
    O)C; CCC1=C([C@H](NC1=O)CC2=N/C(=C\c3c(c
    (c([nH]3)/C=C\4/C(=C(C(=O)N4)C)CC)C)CCC(
    =O)O)/C(=C2C)CCC(=O)O)C    		 DiCys-(15,16)-Dihydrobiliverdin;
    15,16-DIHYDROBILIVERDIN (double Cys bound form);
    3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{[(2R)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid
    14203
    AXA
    DB07397
    ZINC000039153190    		 2 C22 H21 N5 O5 S InChI=1S/C22H21N5O5S/c23-
    15(28)7-11-2-1-3-14-17(11
    )18-20(30)26-19(27-22(18)
    33-14)21(31)24-8-10-4-5-1
    3-12(6-10)25-16(29)9-32-1
    3/h4-6,11H,1-3,7-9H2,(H2,
    23,28)(H,24,31)(H,25,29)(
    H,26,27,30)/t11-/m0/s1;
    ITADELAVAWJACR-NSHDSACASA-N    		 NC(=O)C[C@@H]1CCCc2sc3N=C(NC(=O)c3c12)C(
    =O)NCc4ccc5OCC(=O)Nc5c4; c1cc2c(cc1CNC(=
    O)C3=Nc4c(c5c(s4)CCCC5CC(=O)N)C(=O)N3)NC
    (=O)CO2; c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4
    )CCC[C@H]5CC(=O)N)C(=O)N3)NC(=O)CO2; O=C
    1Nc2c(OC1)ccc(c2)CNC(=O)C3=Nc4sc5c(c4C(=
    O)N3)C(CC(=O)N)CCC5; NC(=O)C[CH]1CCCc2sc
    3N=C(NC(=O)c3c12)C(=O)NCc4ccc5OCC(=O)Nc5
    c4    		 (5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide
    14204
    AXB
    CHEMBL460725
    ZINC000100416718    		 3 C24 H21 N5 O6 S2 InChI=1S/C24H21N5O6S2/c25
    -17-18(20(31)19(17)30)29-
    5-3-12-2-1-11(7-13(12)9-2
    9)8-26-23(33)21-27-22(32)
    16-14-4-6-37(34,35)10-15(
    14)36-24(16)28-21/h1-2,7H
    ,3-6,8-10,25H2,(H,26,33)(
    H,27,28,32);
    QHDIXGPUTSAIJX-UHFFFAOYSA-N    		 c1cc2c(cc1CNC(=O)C3=Nc4c(c5c(s4)CS(=O)(=
    O)CC5)C(=O)N3)C[N@@](CC2)C6=C(C(=O)C6=O)
    N; NC1=C(N2CCc3ccc(CNC(=O)C4=Nc5sc6C[S](
    =O)(=O)CCc6c5C(=O)N4)cc3C2)C(=O)C1=O; O=
    C1C(N)=C(C1=O)N3CCc2ccc(cc2C3)CNC(=O)C5=
    Nc4sc6c(c4C(=O)N5)CCS(=O)(=O)C6; c1cc2c(
    cc1CNC(=O)C3=Nc4c(c5c(s4)CS(=O)(=O)CC5)C
    (=O)N3)CN(CC2)C6=C(C(=O)C6=O)N    		 N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide
    14205
    AXC
    CHEMBL1641615    		 2 C18 H14 N6 S InChI=1S/C18H14N6S/c1-11-
    19-17-12-6-2-3-7-13(12)22
    -18(24(17)23-11)25-10-16-
    20-14-8-4-5-9-15(14)21-16
    /h2-9H,10H2,1H3,(H,20,21);
    VVYNKZKNFFKZDW-UHFFFAOYSA-N    		 Cc1nc2c3ccccc3nc(n2n1)SCc4[nH]c5ccccc5n4
    ; Cc1nn2c(SCc3[nH]c4ccccc4n3)nc5ccccc5c2
    n1    		 5-(1H-BENZIMIDAZOL-2-YLMETHYLSULFANYL)-2-METHYL-[1,2,4]TRIAZOLO[1,5-C]QUINAZOLINE
    14206
    AXD
    ZINC000016052160    		 1 C21 H29 N5 O3 InChI=1S/C21H29N5O3/c1-3-
    16-4-5-17(13-22)26(16)19(
    27)14-24-21(2)7-10-25(11-
    8-21)18-12-15(20(28)29)6-
    9-23-18/h1,6,9,12,16-17,2
    4H,4-5,7-8,10-11,13-14,22
    H2,2H3,(H,28,29)/t16-,17-
    /m0/s1;
    SDLYKSXRUIHFDH-IRXDYDNUSA-N    		 CC1(CCN(CC1)c2cc(ccn2)C(O)=O)NCC(=O)N3[C
    H](CN)CC[CH]3C#C; CC1(CCN(CC1)c2cc(ccn2)
    C(O)=O)NCC(=O)N3[C@H](CN)CC[C@@H]3C#C; O
    =C(O)c1cc(ncc1)N3CCC(NCC(=O)N2C(C#C)CCC2
    CN)(CC3)C; CC1(CCN(CC1)c2cc(ccn2)C(=O)O)
    NCC(=O)N3[C@@H](CC[C@@H]3C#C)CN; CC1(CCN
    (CC1)c2cc(ccn2)C(=O)O)NCC(=O)N3C(CCC3C#C
    )CN    		 2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-2-OXOETHYL}AMINO)-4-METHYLPIPERIDIN-1-YL]ISONICOTINIC ACID
    14207
    AXE    		 1 C22 H21 N3 O2 InChI=1S/C22H21N3O2/c1-14
    (16-10-6-8-15-7-4-5-9-17(
    15)16)25-22-18-11-20(26-2
    )21(27-3)12-19(18)23-13-2
    4-22/h4-14H,1-3H3,(H,23,2
    4,25)/t14-/m1/s1;
    YREPTYNUQVYXCF-CQSZACIVSA-N    		 COc1cc2ncnc(N[C@H](C)c3cccc4ccccc34)c2cc
    1OC; CC(c1cccc2c1cccc2)Nc3c4cc(c(cc4ncn3
    )OC)OC; COc1cc2ncnc(N[CH](C)c3cccc4ccccc
    34)c2cc1OC; C[C@H](c1cccc2c1cccc2)Nc3c4c
    c(c(cc4ncn3)OC)OC    		 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine
    14208
    AXF
    CHEMBL210240
    ZINC000014960577    		 6 C24 H42 N4 O4 S2 InChI=1S/C24H42N4O4S2/c1-
    4-5-10-26-22(30)16(2)14-1
    9(29)18-15-33-12-6-7-13-3
    4-20-9-8-11-25-21(20)24(3
    2)27-17(3)23(31)28-18/h6-
    7,16-21,25,29H,4-5,8-15H2
    ,1-3H3,(H,26,30)(H,27,32)
    (H,28,31)/b7-6+/t16-,17+,
    18+,19+,20+,21-/m1/s1;
    FIWCVIADXWJIGF-NFXSCPKSSA-N    		 CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1CSC\C=C
    \CS[C@H]2CCCN[C@H]2C(=O)N[C@H](C(=O)N1)C
    )O; CCCCNC(=O)C(C)CC(C1CSCC=CCSC2CCCNC2C
    (=O)NC(C(=O)N1)C)O; O=C(NCCCC)C(C)CC(O)C
    1NC(=O)C(NC(=O)C2NCCCC2SCC=CCSC1)C; CCCC
    NC(=O)[CH](C)C[CH](O)[CH]1CSCC=CCS[CH]2C
    CCN[CH]2C(=O)N[CH](C)C(=O)N1; CCCCNC(=O)
    [C@H](C)C[C@H](O)[C@@H]1CSC\C=C\CS[C@H]2
    CCCN[C@H]2C(=O)N[C@@H](C)C(=O)N1
    14209
    AXG
    CHEMBL326877
    ZINC000000161500    		 2 C16 H20 N2 InChI=1S/C16H20N2/c1-2-6-
    15(7-3-1)14-17-12-8-16(9-
    13-17)18-10-4-5-11-18/h1-
    7,10-11,16H,8-9,12-14H2;
    UPRFZLANTXURKF-UHFFFAOYSA-N    		 c1ccc(cc1)CN2CCC(CC2)n3cccc3; C1CN(CCC1n
    2cccc2)Cc3ccccc3    		 1-(phenylmethyl)-4-pyrrol-1-yl-piperidine
    14210
    AXH
    CHEMBL4535474    		 1 C25 H28 N4 O2 S InChI=1S/C25H28N4O2S/c1-1
    5(24-10-18(14-32-24)19-9-
    7-6-8-17(19)13-26-3)27-25
    -20-11-22(30-4)23(31-5)12
    -21(20)28-16(2)29-25/h6-1
    2,14-15,26H,13H2,1-5H3,(H
    ,27,28,29)/t15-/m1/s1;
    WEGLOYDTDILXDA-OAHLLOKOSA-N    		 CNCc1ccccc1c2csc(c2)[CH](C)Nc3nc(C)nc4cc
    (OC)c(OC)cc34; Cc1nc2cc(c(cc2c(n1)NC(C)c
    3cc(cs3)c4ccccc4CNC)OC)OC; Cc1nc2cc(c(cc
    2c(n1)N[C@H](C)c3cc(cs3)c4ccccc4CNC)OC)O
    C; CNCc1ccccc1c2csc(c2)[C@@H](C)Nc3nc(C)
    nc4cc(OC)c(OC)cc34    		 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
    14211
    AXI
    CHEMBL1289926
    DB06626
    ZINC000003816287    		 6 C22 H18 N4 O S InChI=1S/C22H18N4OS/c1-23
    -22(27)18-7-2-3-8-21(18)2
    8-16-10-11-17-19(25-26-20
    (17)14-16)12-9-15-6-4-5-1
    3-24-15/h2-14H,1H3,(H,23,
    27)(H,25,26)/b12-9+;
    RITAVMQDGBJQJZ-FMIVXFBMSA-N    		 CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3C=Cc4cccc
    n4)c2; CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3\C
    =C\c4ccccn4)c2; CNC(=O)c1ccccc1Sc2ccc3c(
    c2)[nH]nc3/C=C/c4ccccn4; O=C(NC)c4ccccc4
    Sc2ccc3c(\C=C\c1ncccc1)nnc3c2; CNC(=O)c1
    ccccc1Sc2ccc3c(c2)[nH]nc3C=Cc4ccccn4    		 AXITINIB;
    N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-YLSULFANYL)-BENZAMIDE
    14212
    AXJ    		 1 C15 H25 N O InChI=1S/C15H25NO/c1-15(2
    )12-6-5-11(14(15)8-12)9-1
    6-7-3-4-13(16)10-17/h5,12
    -14,17H,3-4,6-10H2,1-2H3/
    t12-,13+,14-/m0/s1;
    MTWNYZLGPQWNAM-MJBXVCDLSA-N    		 CC1(C)[C@H]2CC=C(CN3CCC[C@@H]3CO)[C@@H]1
    C2; CC1(C)[CH]2CC=C(CN3CCC[CH]3CO)[CH]1C
    2; CC1([C@H]2CC=C([C@@H]1C2)CN3CCC[C@@H]
    3CO)C; CC1(C2CC=C(C1C2)CN3CCCC3CO)C    		 [(2~{R})-1-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]pyrrolidin-2-yl]methanol
    14213
    AXK
    CHEMBL2431664
    ZINC000096284978    		 1 C20 H17 Cl2 O5 P InChI=1S/C20H17Cl2O5P/c21
    -17-9-8-16(11-18(17)22)19
    (23)15-3-1-2-14(10-15)12-
    4-6-13(7-5-12)20(24)28(25
    ,26)27/h1-11,19-20,23-24H
    ,(H2,25,26,27)/t19-,20+/m
    1/s1;
    KYNFSOSPDJUFDE-UXHICEINSA-N    		 O[CH](c1cccc(c1)c2ccc(cc2)[CH](O)[P](O)(
    O)=O)c3ccc(Cl)c(Cl)c3; c1cc(cc(c1)[C@H](
    c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)[C@@H](O)P(
    =O)(O)O; c1cc(cc(c1)C(c2ccc(c(c2)Cl)Cl)O
    )c3ccc(cc3)C(O)P(=O)(O)O; O[C@H](c1cccc(
    c1)c2ccc(cc2)[C@@H](O)[P](O)(O)=O)c3ccc(
    Cl)c(Cl)c3    		 [(~{S})-[4-[3-[(~{R})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
    14214
    AXL
    DB03658
    ZINC000033821208    		 9 C16 H21 N3 O5 S InChI=1S/C16H21N3O5S/c1-1
    6(2)12(15(23)24)19-14(25-
    16)10(7-20)18-13(22)11(17
    )8-3-5-9(21)6-4-8/h3-7,10
    -12,14,19,21H,17H2,1-2H3,
    (H,18,22)(H,23,24)/t10-,1
    1-,12+,14-/m1/s1;
    SMLJDSWXGVMNTH-NRWUCQMLSA-N    		 CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C
    @@H](c2ccc(cc2)O)N)C(=O)O)C; CC1(C)S[CH]
    (N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccc(O)
    cc2)C=O; O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)
    C)C(c2ccc(O)cc2)N; CC1(C(NC(S1)C(C=O)NC(
    =O)C(c2ccc(cc2)O)N)C(=O)O)C; CC1(C)S[C@@
    H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](N)c2c
    cc(O)cc2)C=O    		 2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID;
    AMOXICILLIN, bound form
    14215
    AXM    		 2 C12 H19 N O2 InChI=1S/C12H19NO2/c14-11
    (13-15)7-12-4-8-1-9(5-12)
    3-10(2-8)6-12/h8-10,15H,1
    -7H2,(H,13,14)/t8-,9+,10-
    ,12-;
    JKZCKUGJZBWOQO-GOCCLTDMSA-N    		 O=C(NO)CC13CC2CC(CC(C1)C2)C3; ONC(=O)CC1
    2CC3CC(CC(C3)C1)C2; C1C2CC3CC1CC(C2)(C3)
    CC(=O)NO    		 N-hydroxy-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide;
    Adamantane acetic acid hydroxamate
    14216
    AXN
    CHEMBL4292834
    ZINC000015734346    		 2 C24 H30 N4 O4 S InChI=1S/C24H30N4O4S/c1-1
    6(2)13-17-7-9-18(10-8-17)
    33(31,32)25-19-14-21-22(1
    5-20(19)28-11-5-6-12-28)2
    7(4)24(30)23(29)26(21)3/h
    7-10,14-16,25H,5-6,11-13H
    2,1-4H3;
    SSZHAOLXDMZGQV-UHFFFAOYSA-N    		 CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=
    O)C(=O)N(C)c3cc2N4CCCC4; CC(C)Cc1ccc(cc1
    )S(=O)(=O)Nc2cc3c(cc2N4CCCC4)N(C(=O)C(=O
    )N3C)C    		 ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-pyrrolidin-1-yl-quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide
    14217
    AXO
    ZINC000100006104    		 1 C2 H5 N O InChI=1S/C2H5NO/c1-2-3-4/
    h2,4H,1H3/b3-2+;
    FZENGILVLUJGJX-NSCUHMNNSA-N    		 C/C=N/O; CC=NO; N(/O)=C\C (1E)-N-hydroxyethanimine;
    Acetaldoxime
    14218
    AXP
    DB04561
    ZINC000005884104    		 2 C10 H20 N O9 P InChI=1S/C10H20NO9P/c1-4(
    13)11-8-5(14)2-7(21(17,18
    )19)20-10(8)9(16)6(15)3-1
    2/h5-10,12,14-16H,2-3H2,1
    H3,(H,11,13)(H2,17,18,19)
    /t5-,6+,7-,8+,9+,10+/m0/s
    1;
    QITAGYVZDNZULE-HDBWYCHPSA-N    		 O=P(O)(O)C1OC(C(NC(=O)C)C(O)C1)C(O)C(O)C
    O; CC(=O)NC1C(CC(OC1C(C(CO)O)O)P(=O)(O)O
    )O; CC(=O)N[C@@H]1[C@H](C[C@@H](O[C@H]1[
    C@@H]([C@@H](CO)O)O)P(=O)(O)O)O; CC(=O)N
    [C@@H]1[C@@H](O)C[C@@H](O[C@H]1[C@H](O)[
    C@H](O)CO)[P](O)(O)=O; CC(=O)N[CH]1[CH](
    O)C[CH](O[CH]1[CH](O)[CH](O)CO)[P](O)(O)
    =O    		 (1S)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol;
    4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BETA-D-GALACTO-OCTOPYRANOSYLPHOSPHONIC ACID (AN AXIAL PHOSPHONATE)
    14219
    AXQ
    CHEMBL377149
    ZINC000024748886    		 6 C31 H55 N5 O7 S2 InChI=1S/C31H55N5O7S2/c1-
    9-10-13-32-29(41)25(19(2)
    3)36-26(38)20(4)16-24(37)
    22-17-44-14-11-12-15-45-1
    8-23(35-30(42)43-31(6,7)8
    )28(40)33-21(5)27(39)34-2
    2/h11-12,19-25,37H,9-10,1
    3-18H2,1-8H3,(H,32,41)(H,
    33,40)(H,34,39)(H,35,42)(
    H,36,38)/b12-11+/t20-,21+
    ,22+,23+,24+,25+/m1/s1;
    YFVXRNZNJJXEKV-DYASFXQMSA-N    		 CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)C[C@
    @H]([C@@H]1CSC\C=C\CSC[C@@H](C(=O)N[C@H]
    (C(=O)N1)C)NC(=O)OC(C)(C)C)O; CCCCNC(=O)
    [C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC
    /C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@
    H](C)C(=O)N1)C(C)C; CCCCNC(=O)C(C(C)C)NC
    (=O)C(C)CC(C1CSCC=CCSCC(C(=O)NC(C(=O)N1)
    C)NC(=O)OC(C)(C)C)O; CCCCNC(=O)[CH](NC(=
    O)[CH](C)C[CH](O)[CH]1CSCC=CCSC[CH](NC(=
    O)OC(C)(C)C)C(=O)N[CH](C)C(=O)N1)C(C)C;
    O=C(NCCCC)C(NC(=O)C(C)CC(O)C1NC(=O)C(NC(
    =O)C(NC(=O)OC(C)(C)C)CSCC=CCSC1)C)C(C)C    		 {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER
    14220
    AXR
    ZINC000017143134    		 6 C6 H12 O5 InChI=1S/C6H12O5/c1-10-6-
    5(9)4(8)3(2-7)11-6/h3-9H,
    2H2,1H3/t3-,4-,5+,6+/m1/s
    1;
    NALRCAPFICWVAQ-ZXXMMSQZSA-N    		 COC1C(C(C(O1)CO)O)O; CO[C@H]1O[C@H](CO)[
    C@@H](O)[C@@H]1O; CO[C@@H]1[C@H]([C@@H](
    [C@H](O1)CO)O)O; CO[CH]1O[CH](CO)[CH](O)
    [CH]1O; OC1C(OC(OC)C1O)CO    		 methyl alpha-D-arabinofuranoside;
    1-O-methyl-alpha-D-arabinofuranoside;
    methyl alpha-D-arabinoside;
    methyl D-arabinoside;
    methyl arabinoside
    14221
    AXS
    ZINC000000357574    		 3 C12 H16 F N O InChI=1S/C12H16FNO/c13-11
    -5-3-10(4-6-11)8-14-9-12-
    2-1-7-15-12/h3-6,12,14H,1
    -2,7-9H2/t12-/m1/s1;
    SLYWRVMUMWKSOX-GFCCVEGCSA-N    		 c1cc(ccc1CNC[C@H]2CCCO2)F; c1cc(ccc1CNCC
    2CCCO2)F; Fc1ccc(CNC[CH]2CCCO2)cc1; Fc1c
    cc(CNC[C@H]2CCCO2)cc1    		 1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
    14222
    AXT
    CHEMBL1255871
    DB06543
    ZINC000100042059    		 16 C40 H52 O4 InChI=1S/C40H52O4/c1-27(1
    7-13-19-29(3)21-23-33-31(
    5)37(43)35(41)25-39(33,7)
    8)15-11-12-16-28(2)18-14-
    20-30(4)22-24-34-32(6)38(
    44)36(42)26-40(34,9)10/h1
    1-24,35-36,41-42H,25-26H2
    ,1-10H3/b12-11+,17-13+,18
    -14+,23-21+,24-22+,27-15+
    ,28-16+,29-19+,30-20+/t35
    -,36-/m0/s1;
    MQZIGYBFDRPAKN-UWFIBFSHSA-N    		 CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=C
    C=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)
    C)C)C; CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)
    C(=O)[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C
    (=O)[CH](O)CC2(C)C; CC(=C\C=C\C=C(C)\C=C
    \C=C(C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C
    )/C=C/C=C(C)/C=C/C2=C(C)C(=O)[C@@H](O)CC
    2(C)C; O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C
    =C(\C=C\C=C(\C=C\C1=C(C(=O)C(O)CC1(C)C)C
    )C)C)C)C)C(C)(C)CC2O)C; CC1=C(C(C[C@@H](
    C1=O)O)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C(/
    C)\C=C\C=C(/C)\C=C\C2=C(C(=O)[C@H](CC2(C
    )C)O)C)\C)\C    		 ASTAXANTHIN;
    3,3'-DIHYDROXY-BETA,BETA-CAROTENE-4,4'-DIONE
    14223
    AXU
    CHEMBL4586512    		 2 C21 H17 N5 O2 InChI=1S/C21H17N5O2/c1-11
    -8-9-15-14(10-11)12(2)19(
    28-15)18-16-17(21(27)24-2
    3-20(16)22)25-26(18)13-6-
    4-3-5-7-13/h3-10H,1-2H3,(
    H2,22,23)(H,24,27);
    PTWNXRVSEAJTJH-UHFFFAOYSA-N    		 Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c3
    4)c5ccccc5; Cc1ccc2c(c1)c(c(o2)c3c4c(nn3
    c5ccccc5)C(=O)NN=C4N)C    		 4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one
    14224
    AXV
    ZINC000000394716    		 4 C8 H6 N4 InChI=1S/C8H6N4/c9-5-10-8
    -11-6-3-1-2-4-7(6)12-8/h1
    -4H,(H2,10,11,12);
    NYLIXUBOFQIMGV-UHFFFAOYSA-N    		 N#CNc1[nH]c2ccccc2n1; c1ccc2c(c1)[nH]c(n
    2)NC#N    		 1~{H}-benzimidazol-2-ylcyanamide
    14225
    AXW
    CHEMBL1956738
    ZINC000073311288    		 2 C20 H27 F N4 O InChI=1S/C20H27FN4O/c1-14
    -8-17(25-20(22)9-14)10-16
    -12-24-13-19(16)26-7-6-23
    -11-15-4-2-3-5-18(15)21/h
    2-5,8-9,16,19,23-24H,6-7,
    10-13H2,1H3,(H2,22,25)/t1
    6-,19+/m0/s1;
    PMZVISPCVPVOFN-QFBILLFUSA-N    		 Fc1ccccc1CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C;
    Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCc3ccccc3F)
    c1; Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccccc3F
    ; Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3c
    cccc3F; Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNC
    c3ccccc3F)c1    		 6-{[(3S,4S)-4-{2-[(2-fluorobenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    14226
    AXX
    CHEMBL379367
    DB07398
    ZINC000000035547    		 2 C13 H16 N2 O2 S InChI=1S/C13H16N2O2S/c14-
    11(16)10-8-3-1-2-4-9(8)18
    -13(10)15-12(17)7-5-6-7/h
    7H,1-6H2,(H2,14,16)(H,15,
    17);
    VATFNEMGBRWLHI-UHFFFAOYSA-N    		 O=C(c1c3c(sc1NC(=O)C2CC2)CCCC3)N; NC(=O)
    c1c(NC(=O)C2CC2)sc3CCCCc13; C1CCc2c(c(c(
    s2)NC(=O)C3CC3)C(=O)N)C1    		 2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
    14227
    AXY
    CHEMBL4237252
    ZINC000098208681    		 2 C27 H22 O3 InChI=1S/C27H22O3/c28-27(
    29)26(19-20-11-13-23(14-1
    2-20)21-7-3-1-4-8-21)30-2
    5-17-15-24(16-18-25)22-9-
    5-2-6-10-22/h1-18,26H,19H
    2,(H,28,29)/t26-/m0/s1;
    DGMLYRGMJHVKNC-SANMLTNESA-N    		 c1ccc(cc1)c2ccc(cc2)CC(C(=O)O)Oc3ccc(cc3
    )c4ccccc4; OC(=O)[CH](Cc1ccc(cc1)c2ccccc
    2)Oc3ccc(cc3)c4ccccc4; O=C(O)C(Oc1ccc(cc
    1)c2ccccc2)Cc4ccc(c3ccccc3)cc4; c1ccc(cc
    1)c2ccc(cc2)C[C@@H](C(=O)O)Oc3ccc(cc3)c4
    ccccc4; OC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)
    Oc3ccc(cc3)c4ccccc4    		 (2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid
    14228
    AXZ
    ZINC000103532900    		 1 C11 H18 N2 O5 S InChI=1S/C11H18N2O5S/c12-
    6-5-8-1-3-9(4-2-8)19(17,1
    8)13-10(7-14)11(15)16/h1-
    4,10,13-14,17-18H,5-7,12H
    2,(H,15,16)/t10-/m0/s1;
    SQBHFIANGBPIBX-JTQLQIEISA-N    		 c1cc(ccc1CCN)S(NC(CO)C(=O)O)(O)O; NCCc1c
    cc(cc1)[S](O)(O)N[CH](CO)C(O)=O; O=C(O)C
    (NS(O)(O)c1ccc(cc1)CCN)CO; NCCc1ccc(cc1)
    [S](O)(O)N[C@@H](CO)C(O)=O; c1cc(ccc1CCN
    )S(N[C@@H](CO)C(=O)O)(O)O    		 2-{[dihydroxy(4-aminoethylphenyl)-{4}-sulfanyl]amino}-3-hydroxypropanoic acid
    14229
    AY0
    DB08434
    ZINC000033821484    		 0 C12 H14 N O7 P InChI=1S/C12H14NO7P/c1-13
    -11(14)9-8(10(9)12(15)16)
    6-2-4-7(5-3-6)20-21(17,18
    )19/h2-5,8-10H,1H3,(H,13,
    14)(H,15,16)(H2,17,18,19)
    /t8-,9+,10+/m0/s1;
    GIIUHKRUTUSHAB-IVZWLZJFSA-N    		 CNC(=O)C1C(C1C(=O)O)c2ccc(cc2)OP(=O)(O)O
    ; CNC(=O)[C@@H]1[C@@H]([C@H]1C(=O)O)c2cc
    c(cc2)OP(=O)(O)O; CNC(=O)[CH]1[CH]([CH]1
    c2ccc(O[P](O)(O)=O)cc2)C(O)=O; O=C(NC)C2
    C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)O; CNC(=O)
    [C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(O)=O)cc
    2)C(O)=O    		 (1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropanecarboxylic acid
    14230
    AY1
    CHEMBL4287406
    ZINC000140308335    		 1 C27 H38 N2 O9 InChI=1S/C27H38N2O9/c1-6-
    7-8-9-11-19-23(38-25(33)1
    5(2)3)17(5)37-27(35)21(16
    (4)36-26(19)34)29-24(32)1
    8-12-10-13-20(22(18)31)28
    -14-30/h10,12-17,19,21,23
    ,31H,6-9,11H2,1-5H3,(H,28
    ,30)(H,29,32)/t16-,17+,19
    -,21+,23+/m1/s1;
    KHLDVDGEVBRYTL-JABWOZRQSA-N    		 CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cc
    cc(c2O)NC=O)C)OC(=O)C(C)C; CCCCCC[CH]1[C
    H](OC(=O)C(C)C)[CH](C)OC(=O)[CH](NC(=O)c
    2cccc(NC=O)c2O)[CH](C)OC1=O; C(Nc1c(c(cc
    c1)C(=O)NC2C(OC(C(C(C(=O)OC2C)CCCCCC)OC(
    =O)C(C)C)C)=O)O)=O; CCCCCC[C@@H]1[C@H]([
    C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2
    cccc(c2O)NC=O)C)OC(=O)C(C)C; CCCCCC[C@@H
    ]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H
    ](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O    		 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 2-methylpropanoate
    14231
    AY2    		 4 C25 H23 N3 O4 InChI=1S/C25H23N3O4/c1-4-
    31-23-8-7-17(16(2)29)15-2
    1(23)18-12-19(22-9-10-28(
    3)27-22)14-20(13-18)26-25
    (30)24-6-5-11-32-24/h5-15
    H,4H2,1-3H3,(H,26,30);
    JHSSJXJMVDONGC-UHFFFAOYSA-N    		 CCOc1ccc(cc1c2cc(cc(c2)NC(=O)c3ccco3)c4c
    cn(n4)C)C(=O)C; CCOc1ccc(cc1c2cc(NC(=O)c
    3occc3)cc(c2)c4ccn(C)n4)C(C)=O    		 ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide
    14232
    AY3
    ZINC000012600925    		 1 C16 H11 N O3 InChI=1S/C16H11NO3/c18-15
    -13(12-3-1-2-4-14(12)17-1
    5)9-10-5-7-11(8-6-10)16(1
    9)20/h1-9H,(H,17,18)(H,19
    ,20)/b13-9+;
    YILTUWKDVMACDH-UKTHLTGXSA-N    		 OC(=O)c1ccc(cc1)\C=C2\C(=O)Nc3ccccc23; c
    1ccc2c(c1)C(=Cc3ccc(cc3)C(=O)O)C(=O)N2;
    OC(=O)c1ccc(cc1)C=C2C(=O)Nc3ccccc23; c1c
    cc2c(c1)/C(=C\c3ccc(cc3)C(=O)O)/C(=O)N2    		 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid
    14233
    AY4
    ZINC000000140092    		 5 C9 H6 F2 N2 O InChI=1S/C9H6F2N2O/c10-5-
    3-6(8-1-2-12-13-8)9(14)7(
    11)4-5/h1-4,14H,(H,12,13);
    JUXBDWQXPZSIML-UHFFFAOYSA-N    		 c1c[nH]nc1c2cc(cc(c2O)F)F; Oc1c(F)cc(F)c
    c1c2cc[nH]n2; n2ccc(c1cc(F)cc(c1O)F)n2    		 2,4-bis(fluoranyl)-6-(1~{H}-pyrazol-3-yl)phenol
    14234
    AY5
    CHEMBL2431665
    ZINC000096284977    		 1 C20 H17 Cl2 O5 P InChI=1S/C20H17Cl2O5P/c21
    -17-9-8-16(11-18(17)22)19
    (23)15-3-1-2-14(10-15)12-
    4-6-13(7-5-12)20(24)28(25
    ,26)27/h1-11,19-20,23-24H
    ,(H2,25,26,27)/t19-,20-/m
    0/s1;
    KYNFSOSPDJUFDE-PMACEKPBSA-N    		 c1cc(cc(c1)[C@@H](c2ccc(c(c2)Cl)Cl)O)c3c
    cc(cc3)[C@@H](O)P(=O)(O)O; O[CH](c1cccc(
    c1)c2ccc(cc2)[CH](O)[P](O)(O)=O)c3ccc(Cl
    )c(Cl)c3; O[C@@H](c1cccc(c1)c2ccc(cc2)[C
    @@H](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3; c1c
    c(cc(c1)C(c2ccc(c(c2)Cl)Cl)O)c3ccc(cc3)C
    (O)P(=O)(O)O    		 [(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
    14235
    AY6
    CHEMBL111
    DB06155
    ZINC000001540228    		 1 C22 H21 Cl3 N4 O InChI=1S/C22H21Cl3N4O/c1-
    14-20(22(30)27-28-11-3-2-
    4-12-28)26-29(19-10-9-17(
    24)13-18(19)25)21(14)15-5
    -7-16(23)8-6-15/h5-10,13H
    ,2-4,11-12H2,1H3,(H,27,30
    );
    JZCPYUJPEARBJL-UHFFFAOYSA-N    		 Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3ccc(Cl)cc3)C(
    =O)NN4CCCCC4; Cc1c(n(nc1C(=O)NN2CCCCC2)c
    3ccc(cc3Cl)Cl)c4ccc(cc4)Cl; n2(c(c(C)c(C
    (=O)NN1CCCCC1)n2)c3ccc(cc3)Cl)c4c(Cl)cc(
    cc4)Cl    		 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide;
    Rimonabant
    14236
    AY7
    CHEMBL4208229
    DB12597
    ZINC000150275965    		 3 C20 H18 Cl F2 N5 O3 InChI=1S/C20H18ClF2N5O3/c
    21-20(22,23)31-15-3-1-13(
    2-4-15)26-19(30)12-9-16(1
    7-5-7-25-27-17)18(24-10-1
    2)28-8-6-14(29)11-28/h1-5
    ,7,9-10,14,29H,6,8,11H2,(
    H,25,27)(H,26,30)/t14-/m1
    /s1;
    VOVZXURTCKPRDQ-CQSZACIVSA-N    		 c1cc(ccc1NC(=O)c2cc(c(nc2)N3CCC(C3)O)c4c
    cn[nH]4)OC(F)(F)Cl; O[C@@H]1CCN(C1)c2ncc
    (cc2c3[nH]ncc3)C(=O)Nc4ccc(OC(F)(F)Cl)cc
    4; O[CH]1CCN(C1)c2ncc(cc2c3[nH]ncc3)C(=O
    )Nc4ccc(OC(F)(F)Cl)cc4; c1cc(ccc1NC(=O)c
    2cc(c(nc2)N3CC[C@H](C3)O)c4ccn[nH]4)OC(F
    )(F)Cl    		 asciminib
    14237
    AY8
    CHEMBL2431708
    ZINC000096284979    		 1 C19 H21 F2 O4 P InChI=1S/C19H21F2O4P/c20-
    19(21,26(23,24)25)15-9-4-
    8-14(12-15)17-11-5-10-16(
    18(17)22)13-6-2-1-3-7-13/
    h4-5,8-13,22H,1-3,6-7H2,(
    H2,23,24,25);
    JUSLBFDSFUTQKT-UHFFFAOYSA-N    		 Oc1c(cccc1c2cccc(c2)C(F)(F)[P](O)(O)=O)C
    3CCCCC3; c1cc(cc(c1)C(F)(F)P(=O)(O)O)c2c
    ccc(c2O)C3CCCCC3    		 [[3-(3-cyclohexyl-2-oxidanyl-phenyl)phenyl]-bis(fluoranyl)methyl]phosphonic acid
    14238
    AY9    		 2 C6 H8 O4 InChI=1S/C6H8O4/c7-2-4-1-
    5(8)6(9)3-10-4/h1,4,7-8H,
    2-3H2/t4-/m0/s1;
    XUKJGZOHRVCEJL-BYPYZUCNSA-N    		 C1C(=O)C(=CC(O1)CO)O; OC[CH]1OCC(=O)C(=C
    1)O; O=C1C(O)=CC(OC1)CO; C1C(=O)C(=C[C@H
    ](O1)CO)O; OC[C@H]1OCC(=O)C(=C1)O    		 Ascopyrone M
    14239
    AYA
    CHEMBL1231115
    DB02518
    ZINC000000114134    		 9 C5 H9 N O3 InChI=1S/C5H9NO3/c1-3(5(8
    )9)6-4(2)7/h3H,1-2H3,(H,6
    ,7)(H,8,9)/t3-/m0/s1;
    KTHDTJVBEPMMGL-VKHMYHEASA-N    		 CC(C(=O)O)NC(=O)C; C[C@H](NC(C)=O)C(O)=O
    ; C[CH](NC(C)=O)C(O)=O; C[C@@H](C(=O)O)N
    C(=O)C; O=C(NC(C(=O)O)C)C    		 N-ACETYLALANINE
    14240
    AYB
    ZINC000058626689    		 1 C20 H32 N7 O10 P InChI=1S/C20H32N7O10P/c1-
    2-7-34-20(31)23-6-4-3-5-1
    1(21)19(30)37-38(32,33)35
    -8-12-14(28)15(29)18(36-1
    2)27-10-26-13-16(22)24-9-
    25-17(13)27/h9-12,14-15,1
    8,28-29H,2-8,21H2,1H3,(H,
    23,31)(H,32,33)(H2,22,24,
    25)/t11-,12+,14+,15+,18+/
    m0/s1;
    FNGSPKAFCIGHDI-URQYDQELSA-N    		 CCCOC(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[
    CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
    ; CCCOC(=O)NCCCC[C@H](N)C(=O)O[P@](O)(=O
    )OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c
    (N)ncnc23; O=C(OCCC)NCCCCC(N)C(=O)OP(=O)
    (O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O; CCCO
    C(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n
    2cnc3c2ncnc3N)O)O)N; CCCOC(=O)NCCCC[C@@H
    ](C(=O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2cnc3c2ncnc3N)O)O)N    		 5'-O-[(S)-({(2S)-2-amino-6-[(propoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine;
    NE-ALLYLOXYCARBONYL-L-LYSINE-5'-ADENOSINE MONOPHOSPHATE
    14241
    AYC
    CHEMBL1231117
    ZINC000058626709    		 1 C8 H13 N O4 InChI=1S/C8H13NO4/c1-5(9-
    6(2)10)7(11)3-4-8(12)13/h
    5H,3-4H2,1-2H3,(H,9,10)(H
    ,12,13)/t5-/m1/s1;
    QSRUAKBTZTXXLM-RXMQYKEDSA-N    		 C[CH](NC(C)=O)C(=O)CCC(O)=O; CC(C(=O)CCC
    (=O)O)NC(=O)C; C[C@@H](NC(C)=O)C(=O)CCC(
    O)=O; O=C(C(NC(=O)C)C)CCC(=O)O; C[C@H](C
    (=O)CCC(=O)O)NC(=O)C    		 ALAREMYCIN 2;
    (5R)-5-ACETAMIDO-4-OXO-HEXANOIC ACID
    14242
    AYD
    ZINC000103532947    		 2 C11 H20 N4 O7 P2 InChI=1S/C11H20N4O7P2/c1-
    8(13-6-10-7-14-9(2)15-11(
    10)12)4-3-5-21-24(19,20)2
    2-23(16,17)18/h4,7,13H,3,
    5-6H2,1-2H3,(H,19,20)(H2,
    12,14,15)(H2,16,17,18)/b8
    -4+;
    DPGNBHAKLFOOJK-XBXARRHUSA-N    		 Cc1ncc(c(n1)N)CNC(=CCCOP(=O)(O)OP(=O)(O)
    O)C; CC(\NCc1cnc(C)nc1N)=C/CCO[P](O)(=O)
    O[P](O)(O)=O; Cc1ncc(c(n1)N)CN/C(=C/CCO[
    P@@](=O)(O)OP(=O)(O)O)/C; CC(NCc1cnc(C)n
    c1N)=CCCO[P](O)(=O)O[P](O)(O)=O; O=P(O)(
    O)OP(=O)(O)OCC/C=C(/NCc1cnc(nc1N)C)C    		 4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PENT-3-ENYL DIPHOSPHATE
    14243
    AYE
    CHEMBL57286
    ZINC000017654097    		 74 C3 H7 N InChI=1S/C3H7N/c1-2-3-4/h
    2H,1,3-4H2;
    VVJKKWFAADXIJK-UHFFFAOYSA-N    		 NCC=C; C=CCN; C=C\CN prop-2-en-1-amine;
    ALLYLAMINE
    14244
    AYG    		 0 C14 H15 N3 O4 InChI=1S/C14H15N3O4/c1-8(
    15)13-16-11(14(21)17(13)7
    -12(19)20)6-9-2-4-10(18)5
    -3-9/h2-6,8,18H,7,15H2,1H
    3,(H,19,20)/b11-6-/t8-/m0
    /s1;
    UMPNJELZAAOGQG-OITNDJBGSA-N    		 C[C@H](N)C1=NC(=C\c2ccc(O)cc2)/C(=O)N1CC
    (O)=O; O=C1C(\N=C(N1CC(=O)O)C(N)C)=C\c2c
    cc(O)cc2; CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1
    CC(=O)O)N; C[CH](N)C1=NC(=Cc2ccc(O)cc2)C
    (=O)N1CC(O)=O; C[C@@H](C1=N/C(=C\c2ccc(c
    c2)O)/C(=O)N1CC(=O)O)N    		 [(4E)-2-[(1S)-1-AMINOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID;
    PEPTIDE DERIVED CHROMOPHORE
    14245
    AYH
    CHEMBL1093388
    ZINC000044460280    		 3 C29 H47 N3 O4 InChI=1S/C29H47N3O4/c1-6-
    7-16-30-27(35)20(2)17-26(
    34)25(18-22-12-9-8-10-13-
    22)31-28(36)23-14-11-15-2
    4(19-23)29(4,5)32-21(3)33
    /h8-10,12-13,20,23-26,34H
    ,6-7,11,14-19H2,1-5H3,(H,
    30,35)(H,31,36)(H,32,33)/
    t20-,23-,24+,25+,26+/m1/s
    1;
    NGUMIHCAWWHVPZ-MTKOPPBXSA-N    		 CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1cccc
    c1)NC(=O)[C@@H]2CCC[C@@H](C2)C(C)(C)NC(C
    )=O; CCCCNC(=O)C(C)CC(C(Cc1ccccc1)NC(=O)
    C2CCCC(C2)C(C)(C)NC(=O)C)O; CCCCNC(=O)[C
    @H](C)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@
    H]2CCC[C@@H](C2)C(C)(C)NC(=O)C)O; CCCCNC
    (=O)[CH](C)C[CH](O)[CH](Cc1ccccc1)NC(=O)
    [CH]2CCC[CH](C2)C(C)(C)NC(C)=O    		 (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide;
    (1R,3S)-3-(1-Acetylamino-1-methyl-ethyl)-cyclohexanecarboxylic acid ((1S,2S,4R)-1-benzyl-4-butylcarbamoyl-2-hydroxy-pentyl)-amide
    14246
    AYI
    ZINC000044670782    		 2 C22 H32 N5 O9 P InChI=1S/C22H32N5O9P/c1-4
    -10(2)18(22(32)26-13(19(2
    4)29)9-14(23)28)27-21(31)
    17-15(16(17)20(30)25-3)11
    -5-7-12(8-6-11)36-37(33,3
    4)35/h5-8,10,13,15-18H,4,
    9H2,1-3H3,(H2,23,28)(H2,2
    4,29)(H,25,30)(H,26,32)(H
    ,27,31)(H2,33,34,35)/t10-
    ,13-,15-,16+,17+,18-/m0/s
    1;
    TXAWBRUKEBJWOA-LWVFFRLXSA-N    		 CC[CH](C)[CH](NC(=O)[CH]1[CH]([CH]1c2ccc
    (O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[CH](CC(
    N)=O)C(N)=O; CCC(C)C(C(=O)NC(CC(=O)N)C(=
    O)N)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=O)
    (O)O; O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2
    C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)C(C)CC; C
    C[C@H](C)[C@H](NC(=O)[C@H]1[C@@H]([C@@H]
    1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[C
    @@H](CC(N)=O)C(N)=O; CC[C@H](C)[C@@H](C(
    =O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H]1[
    C@H]([C@H]1C(=O)NC)c2ccc(cc2)OP(=O)(O)O    		 (1R,2S,3R,1S',1S")Phosphoric acid mono(4-{2-[1-(1,2-dicarbamoylethylcarbamoyl)-3-carbamoylpropylcarbamoyl]-3-methylcarbamoylcyclopropyl}phenyl) ester
    14247
    AYJ
    ZINC000000574499    		 3 C9 H18 N2 O3 S InChI=1S/C9H18N2O3S/c1-15
    (13,14)11(7-9(10)12)8-5-3
    -2-4-6-8/h8H,2-7H2,1H3,(H
    2,10,12);
    QDBVGTMWMXUNPQ-UHFFFAOYSA-N    		 C[S](=O)(=O)N(CC(N)=O)C1CCCCC1; CS(=O)(=
    O)N(CC(=O)N)C1CCCCC1    		 2-[cyclohexyl(methylsulfonyl)amino]ethanamide
    14248
    AYK    		 1 C26 H41 N O3 InChI=1S/C26H41NO3/c1-17(
    2)27-24(29)16-26(5,30)23-
    13-12-22-19(7-6-14-25(22,
    23)4)9-10-20-15-21(28)11-
    8-18(20)3/h9-10,17,21-23,
    28,30H,3,6-8,11-16H2,1-2,
    4-5H3,(H,27,29)/b19-9+,20
    -10-/t21-,22-,23-,25-,26-
    /m0/s1;
    CSLRSUXCVDRFJS-YDGCZWIRSA-N    		 CC(C)NC(=O)C[C@](C)(O)[C@H]1CC[C@H]2/C(C
    CC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C; CC(C
    )NC(=O)CC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3
    =C)O)C)O; CC(C)NC(=O)C[C](C)(O)[CH]1CC[C
    H]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C; CC(
    C)NC(=O)C[C@@](C)([C@H]1CC[C@@H]\2[C@@]1
    (CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O
    14249
    AYL
    ZINC000058660528    		 1 C19 H24 N5 O8 P InChI=1S/C19H24N5O8P/c20-
    17-14-18(22-9-21-17)24(10
    -23-14)19-16(27)15(26)13(
    32-19)8-31-33(28,29)30-7-
    1-2-11-3-5-12(25)6-4-11/h
    3-6,9-10,13,15-16,19,25-2
    7H,1-2,7-8H2,(H,28,29)(H2
    ,20,21,22)/t13-,15-,16-,1
    9-/m1/s1;
    AWKHKUUJFJBBRQ-NVQRDWNXSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)OCCCc4ccc(O)cc4)[C@@H](O)[C@H]3O; c1cc
    (ccc1CCCOP(=O)(O)OCC2C(C(C(O2)n3cnc4c3nc
    nc4N)O)O)O; c1cc(ccc1CCCO[P@](=O)(O)OC[C
    @@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4
    N)O)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P
    ](O)(=O)OCCCc4ccc(O)cc4)[CH](O)[CH]3O; O
    =P(OCCCc1ccc(O)cc1)(O)OCC4OC(n3cnc2c(ncn
    c23)N)C(O)C4O    		 5'-O-{(S)-hydroxy[3-(4-hydroxyphenyl)propoxy]phosphoryl}adenosine
    14250
    AYM
    CHEMBL297053
    DB01865
    ZINC000029401008    		 2 C19 H20 N4 O InChI=1S/C19H20N4O/c1-22(
    19(24)10-8-14-7-9-18(20)2
    1-12-14)13-16-11-15-5-3-4
    -6-17(15)23(16)2/h3-12H,1
    3H2,1-2H3,(H2,20,21)/b10-
    8+;
    AKFPMLBVLWZSQX-CSKARUKUSA-N    		 O=C(\C=C\c1ccc(nc1)N)N(C)Cc3cc2ccccc2n3C
    ; Cn1c2ccccc2cc1CN(C)C(=O)C=Cc3ccc(nc3)N
    ; Cn1c2ccccc2cc1CN(C)C(=O)\C=C\c3ccc(nc3
    )N; CN(Cc1cc2ccccc2n1C)C(=O)C=Cc3ccc(N)n
    c3; CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c3ccc(N
    )nc3    		 3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-2-YL)METHYL]ACRYLAMIDE
    14251
    AYN
    CHEMBL4169491    		 2 C16 H11 F3 N2 O InChI=1S/C16H11F3N2O/c17-
    16(18,19)11-5-3-6-12(9-11
    )21-13-7-2-1-4-10(13)8-14
    (21)15(20)22/h1-9H,(H2,20
    ,22);
    IRJUBZXSBPCNAU-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(n2c3cccc(c3)C(F)(F)F)C(=O)
    N; NC(=O)c1cc2ccccc2n1c3cccc(c3)C(F)(F)F    		 1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
    14252
    AYO
    CHEMBL4597168    		 4 C26 H29 Cl2 N3 O5 InChI=1S/C26H29Cl2N3O5/c1
    -26(2,3)13-17-12-20(30-35
    -17)25-23(14-4-5-14)24(31
    -36-25)15(6-9-22(33)34)10
    -21(32)29-19-8-7-16(27)11
    -18(19)28/h7-8,11-12,14-1
    5H,4-6,9-10,13H2,1-3H3,(H
    ,29,32)(H,33,34)/t15-/m0/
    s1;
    DGQSIRLZPGLPLS-HNNXBMFYSA-N    		 CC(C)(C)Cc1onc(c1)c2onc([CH](CCC(O)=O)CC
    (=O)Nc3ccc(Cl)cc3Cl)c2C4CC4; CC(C)(C)Cc1
    cc(no1)c2c(c(no2)[C@@H](CCC(=O)O)CC(=O)N
    c3ccc(cc3Cl)Cl)C4CC4; CC(C)(C)Cc1onc(c1)
    c2onc([C@@H](CCC(O)=O)CC(=O)Nc3ccc(Cl)cc
    3Cl)c2C4CC4; CC(C)(C)Cc1cc(no1)c2c(c(no2
    )C(CCC(=O)O)CC(=O)Nc3ccc(cc3Cl)Cl)C4CC4;
    C(=O)(CC(c2c(c(c1noc(CC(C)(C)C)c1)on2)C
    3CC3)CCC(O)=O)Nc4ccc(cc4Cl)Cl    		 (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid
    14253
    AYQ
    ZINC000058661078    		 2 C21 H29 N6 O10 P InChI=1S/C21H29N6O10P/c1-
    25-20(32)16-15(9-2-4-10(5
    -3-9)37-38(34,35)36)17(16
    )21(33)26-11(6-7-13(22)28
    )19(31)27-12(18(24)30)8-1
    4(23)29/h2-5,11-12,15-17H
    ,6-8H2,1H3,(H2,22,28)(H2,
    23,29)(H2,24,30)(H,25,32)
    (H,26,33)(H,27,31)(H2,34,
    35,36)/t11-,12-,15-,16+,1
    7+/m0/s1;
    RYXSIJXAOLAGQV-PASATYPHSA-N    		 CNC(=O)[C@H]1[C@@H]([C@H]1c2ccc(O[P](O)(
    O)=O)cc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@
    @H](CC(N)=O)C(N)=O; CNC(=O)C1C(C1C(=O)NC
    (CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N)c2ccc(c
    c2)OP(=O)(O)O; O=C(NC)C2C(c1ccc(OP(=O)(O
    )O)cc1)C2C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)
    CCC(=O)N; CNC(=O)[C@@H]1[C@@H]([C@H]1C(=
    O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)
    C(=O)N)c2ccc(cc2)OP(=O)(O)O; CNC(=O)[CH]
    1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)N
    [CH](CCC(N)=O)C(=O)N[CH](CC(N)=O)C(N)=O    		 N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-D-glutaminyl-D-aspartamide
    14254
    AYR
    CHEMBL43185
    DB12582
    ZINC000001529772    		 2 C17 H19 N O3 InChI=1S/C17H19NO3/c19-17
    (18-10-4-1-5-11-18)7-3-2-
    6-14-8-9-15-16(12-14)21-1
    3-20-15/h2-3,6-9,12H,1,4-
    5,10-11,13H2/b6-2+,7-3+;
    MXXWOMGUGJBKIW-YPCIICBESA-N    		 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3; c1c
    c2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2; O=C(
    C=CC=Cc1ccc2OCOc2c1)N3CCCCC3; C(c2ccc1OC
    Oc1c2)=[C@H]C=[C@H]C(N3CCCCC3)=O; c1cc2c
    (cc1C=CC=CC(=O)N3CCCCC3)OCO2    		 (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
    14255
    AYS
    CHEMBL2152572
    ZINC000000481300    		 2 C13 H11 Cl N2 O InChI=1S/C13H11ClN2O/c14-
    9-5-7-10(8-6-9)16-12-4-2-
    1-3-11(12)13(15)17/h1-8,1
    6H,(H2,15,17);
    NHAYLAZTTIMSEA-UHFFFAOYSA-N    		 NC(=O)c1ccccc1Nc2ccc(Cl)cc2; c1ccc(c(c1)
    C(=O)N)Nc2ccc(cc2)Cl    		 2-[(4-chlorophenyl)amino]benzamide
    14256
    AYT
    CHEMBL2036072
    ZINC000084704774    		 1 C27 H44 O2 InChI=1S/C27H44O2/c1-19(2
    )8-6-17-27(5,29)25-15-14-
    24-21(9-7-16-26(24,25)4)1
    1-12-22-18-23(28)13-10-20
    (22)3/h11-12,19,23-25,28-
    29H,3,6-10,13-18H2,1-2,4-
    5H3/b21-11+,22-12-/t23-,2
    4-,25-,26-,27-/m0/s1;
    IQEQEOBGZMEDBQ-LBRHRNEPSA-N    		 CC(C)CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C
    )=CC=C3C[CH](O)CCC3=C; CC(C)CCCC(C)(C1CC
    C2C1(CCCC2=CC=C3CC(CCC3=C)O)C)O; CC(C)CC
    C[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=
    C\C=C/3\C[C@H](CCC3=C)O)C)O; CC(C)CCC[C@
    ](C)(O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=
    C3/C[C@@H](O)CCC3=C    		 (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
    14257
    AYU
    ZINC000008551979    		 9 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-/m0/s1;
    KMSFWBYFWSKGGR-DTBZDYEHSA-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; 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; 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; Nc1nc
    nc2n(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    		 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
    14258
    AYV
    ZINC000000408628    		 13 C11 H16 N2 O3 InChI=1S/C11H16N2O3/c1-11
    (7-14,8-15)13-10(16)12-9-
    5-3-2-4-6-9/h2-6,14-15H,7
    -8H2,1H3,(H2,12,13,16);
    NLGYHTMGWVQQIL-UHFFFAOYSA-N    		 CC(CO)(CO)NC(=O)Nc1ccccc1 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea
    14259
    AYW
    ZINC000006760790    		 1 C9 H8 O3 InChI=1S/C9H8O3/c1-5-2-6(
    10)3-8-9(5)7(11)4-12-8/h2
    -3,10H,4H2,1H3;
    JANZWCJQQFVOPT-UHFFFAOYSA-N    		 Cc1cc(cc2c1C(=O)CO2)O; Cc1cc(O)cc2OCC(=O
    )c12    		 4-methyl-6-oxidanyl-1-benzofuran-3-one
    14260
    AYX
    CHEMBL1614844    		 2 C13 H12 N4 O5 S InChI=1S/C13H12N4O5S/c14-
    23(21,22)12-6-4-9(5-7-12)
    15-13(18)16-10-2-1-3-11(8
    -10)17(19)20/h1-8H,(H2,14
    ,21,22)(H2,15,16,18);
    MTGVDZIMBQRGPD-UHFFFAOYSA-N    		 O=S(=O)(N)c2ccc(NC(=O)Nc1cccc([N+]([O-])
    =O)c1)cc2; c1cc(cc(c1)[N+](=O)[O-])NC(=O
    )Nc2ccc(cc2)S(=O)(=O)N; N[S](=O)(=O)c1cc
    c(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1    		 4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide
    14261
    AYZ
    CHEMBL4171084    		 2 C19 H15 F3 N2 O4 InChI=1S/C19H15F3N2O4/c20
    -19(21,22)28-14-6-5-12-9-
    16(18(23)27)24(15(12)10-1
    4)13-3-1-2-11(8-13)4-7-17
    (25)26/h1-3,5-6,8-10H,4,7
    H2,(H2,23,27)(H,25,26);
    YOCROJNDVYFOIL-UHFFFAOYSA-N    		 c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)
    F)CCC(=O)O; NC(=O)c1cc2ccc(OC(F)(F)F)cc2
    n1c3cccc(CCC(O)=O)c3    		 3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid
    14262
    AZ0
    ZINC000058626712    		 4 C30 H48 N4 O8 InChI=1S/C30H48N4O8/c1-8-
    41-29(39)25(35)16-26(36)3
    4(17-21(6)7)33-28(38)24(1
    5-20(4)5)31-27(37)23(14-1
    9(2)3)32-30(40)42-18-22-1
    2-10-9-11-13-22/h9-13,19-
    21,23-25,35H,8,14-18H2,1-
    7H3,(H,31,37)(H,32,40)(H,
    33,38)/t23-,24-,25-/m0/s1;
    DDKYUZVIGXLULX-SDHOMARFSA-N    		 O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=
    O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C; CCOC(
    =O)C(CC(=O)N(CC(C)C)NC(=O)C(CC(C)C)NC(=O
    )C(CC(C)C)NC(=O)OCc1ccccc1)O; CCOC(=O)[C
    @H](CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC
    (=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O; CCO
    C(=O)[CH](O)CC(=O)N(CC(C)C)NC(=O)[CH](CC
    (C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1;
    CCOC(=O)[C@@H](O)CC(=O)N(CC(C)C)NC(=O)[
    C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc
    1ccccc1    		 ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate
    14263
    AZ1
    CHEMBL1238
    DB00548
    ZINC000001531036    		 2 C9 H16 O4 InChI=1S/C9H16O4/c10-8(11
    )6-4-2-1-3-5-7-9(12)13/h1
    -7H2,(H,10,11)(H,12,13);
    BDJRBEYXGGNYIS-UHFFFAOYSA-N    		 C(CCCC(=O)O)CCCC(=O)O; O=C(O)CCCCCCCC(=O
    )O; OC(=O)CCCCCCCC(O)=O    		 AZELAIC ACID
    14264
    AZ2
    CHEMBL282686
    DB06536
    ZINC000001550769    		 3 C20 H24 O7 S InChI=1S/C20H24O7S/c1-3-2
    5-19(20(21)22)14-16-6-8-1
    7(9-7-16)26-13-12-15-4-10
    -18(11-5-15)27-28(2,23)24
    /h4-11,19H,3,12-14H2,1-2H
    3,(H,21,22)/t19-/m0/s1;
    CXGTZJYQWSUFET-IBGZPJMESA-N    		 O=S(=O)(Oc1ccc(cc1)CCOc2ccc(cc2)CC(OCC)C
    (=O)O)C; CCO[CH](Cc1ccc(OCCc2ccc(O[S](C)
    (=O)=O)cc2)cc1)C(O)=O; CCO[C@@H](Cc1ccc(
    OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O; C
    COC(Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)
    C(=O)O; CCO[C@@H](Cc1ccc(cc1)OCCc2ccc(cc
    2)OS(=O)(=O)C)C(=O)O    		 (2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ETHOXY)PHENYL]PROPANOIC ACID;
    AZ 242
    14265
    AZ3
    CHEMBL2206238    		 1 C21 H28 N4 O2 InChI=1S/C21H28N4O2/c22-2
    0(23)16-6-10-18(11-7-16)2
    6-14-4-2-1-3-5-15-27-19-1
    2-8-17(9-13-19)21(24)25/h
    6-13H,1-5,14-15H2,(H3,22,
    23)(H3,24,25);
    IUJKKCRARYRWFG-UHFFFAOYSA-N    		 c1cc(ccc1C(=N)N)OCCCCCCCOc2ccc(cc2)C(=N)
    N; O(c1ccc(cc1)C(=[N@H])N)CCCCCCCOc2ccc(
    C(=[N@H])N)cc2; [H]/N=C(/N)\c1ccc(cc1)OC
    CCCCCCOc2ccc(cc2)/C(=N\[H])/N; NC(=N)c1c
    cc(OCCCCCCCOc2ccc(cc2)C(N)=N)cc1    		 4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide
    14266
    AZ4
    ZINC000098208685    		 2 C19 H23 F4 N7 O5 S InChI=1S/C19H23F4N7O5S/c2
    0-14-7-24-17(25-8-14)2-1-
    15(30(32)13-31)11-36(33,3
    4)29-5-3-28(4-6-29)18-26-
    9-16(10-27-18)35-12-19(21
    ,22)23/h7-10,13,15,32H,1-
    6,11-12H2/t15-/m0/s1;
    BEMGDWJRAZUSRP-HNNXBMFYSA-N    		 ON(C=O)[CH](CCc1ncc(F)cn1)C[S](=O)(=O)N2
    CCN(CC2)c3ncc(OCC(F)(F)F)cn3; ON(C=O)[C@
    @H](CCc1ncc(F)cn1)C[S](=O)(=O)N2CCN(CC2)
    c3ncc(OCC(F)(F)F)cn3; c1c(cnc(n1)N2CCN(C
    C2)S(=O)(=O)C[C@H](CCc3ncc(cn3)F)N(C=O)O
    )OCC(F)(F)F; c1c(cnc(n1)N2CCN(CC2)S(=O)(
    =O)CC(CCc3ncc(cn3)F)N(C=O)O)OCC(F)(F)F;
    O=S(=O)(N2CCN(c1ncc(OCC(F)(F)F)cn1)CC2)C
    C(N(O)C=O)CCc3ncc(F)cn3    		 N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide
    14267
    AZ5
    CHEMBL1231124
    DB12588
    ZINC000058631551    		 2 C14 H14 Cl F N8 InChI=1S/C14H14ClFN8/c1-7
    -3-11(24-23-7)21-13-10(15
    )6-19-14(22-13)20-8(2)12-
    17-4-9(16)5-18-12/h3-6,8H
    ,1-2H3,(H3,19,20,21,22,23
    ,24)/t8-/m0/s1;
    PDOQBOJDRPLBQU-QMMMGPOBSA-N    		 Cc1cc([nH]n1)Nc2c(cnc(n2)N[C@@H](C)c3ncc
    (cn3)F)Cl; C[C@H](Nc1ncc(Cl)c(Nc2[nH]nc(
    C)c2)n1)c3ncc(F)cn3; Fc1cnc(nc1)C(Nc3nc(
    Nc2cc(nn2)C)c(Cl)cn3)C; Cc1cc([nH]n1)Nc2
    c(cnc(n2)NC(C)c3ncc(cn3)F)Cl; C[CH](Nc1n
    cc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3    		 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE
    14268
    AZ6
    CHEMBL2409696
    ZINC000096273612    		 2 C21 H23 N7 O5 S InChI=1S/C21H23N7O5S/c1-2
    1(18(29)25-20(30)26-21)14
    -34(31,32)28-7-5-27(6-8-2
    8)19-23-11-17(12-24-19)33
    -13-16-4-2-3-15(9-16)10-2
    2/h2-4,9,11-12H,5-8,13-14
    H2,1H3,(H2,25,26,29,30)/t
    21-/m1/s1;
    PKCWEIUDUFDFAG-OAQYLSRUSA-N    		 C[C@]1(C[S](=O)(=O)N2CCN(CC2)c3ncc(OCc4c
    ccc(c4)C#N)cn3)NC(=O)NC1=O; CC1(C(=O)NC(
    =O)N1)CS(=O)(=O)N2CCN(CC2)c3ncc(cn3)OCc4
    cccc(c4)C#N; C[C@]1(C(=O)NC(=O)N1)CS(=O)
    (=O)N2CCN(CC2)c3ncc(cn3)OCc4cccc(c4)C#N;
    C[C]1(C[S](=O)(=O)N2CCN(CC2)c3ncc(OCc4c
    ccc(c4)C#N)cn3)NC(=O)NC1=O; O=S(=O)(N3CC
    N(c2ncc(OCc1cccc(C#N)c1)cn2)CC3)CC4(C(=O
    )NC(=O)N4)C    		 3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile
    14269
    AZ7
    ZINC000072116819    		 2 C17 H13 Cl3 N2 O2 InChI=1S/C17H13Cl3N2O2/c1
    8-11-3-1-9(2-4-11)10(6-16
    (23)24)5-15-21-14-8-12(19
    )7-13(20)17(14)22-15/h1-4
    ,7-8,10H,5-6H2,(H,21,22)(
    H,23,24)/t10-/m0/s1;
    WMLLAHSMFYNLLO-JTQLQIEISA-N    		 OC(=O)C[CH](Cc1[nH]c2c(Cl)cc(Cl)cc2n1)c3
    ccc(Cl)cc3; c1cc(ccc1[C@@H](Cc2[nH]c3c(n
    2)cc(cc3Cl)Cl)CC(=O)O)Cl; c1cc(ccc1C(Cc2
    [nH]c3c(n2)cc(cc3Cl)Cl)CC(=O)O)Cl; OC(=O
    )C[C@H](Cc1[nH]c2c(Cl)cc(Cl)cc2n1)c3ccc(
    Cl)cc3; Clc1ccc(cc1)C(CC(=O)O)Cc3nc2cc(C
    l)cc(Cl)c2n3    		 (3S)-3-(4-CHLOROPHENYL)-4-(5,7-DICHLORO-1H-BENZIMIDAZOL-2-YL)BUTANOIC ACID
    14270
    AZ8
    ZINC000001704493    		 4 C5 H3 N5 O2 InChI=1S/C5H3N5O2/c11-4-2
    -3(8-5(12)9-4)10-7-1-6-2/
    h1H,(H2,8,9,10,11,12);
    IDJLTUNWTSUIHO-UHFFFAOYSA-N    		 c12c(ncnn1)C(=O)NC(=O)N2; O=C1NC(=O)c2nc
    nnc2N1; c1nc2c(nn1)NC(=O)NC2=O    		 pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione;
    1,6-didemethyltoxoflavin
    14271
    AZ9
    CHEMBL1703515
    ZINC000018272248    		 1 C6 H5 N5 O2 InChI=1S/C6H5N5O2/c1-11-5
    (12)3-4(9-6(11)13)10-8-2-
    7-3/h2H,1H3,(H,9,10,13);
    ZLLAXLPOOMLVRF-UHFFFAOYSA-N    		 CN1C(=O)Nc2nncnc2C1=O; c21nncnc1C(N(C)C(
    N2)=O)=O; CN1C(=O)c2c(nncn2)NC1=O    		 6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione;
    1-demethyltoxoflavin
    14272
    AZA
    CHEMBL219341
    DB01875
    ZINC000018123155    		 196 C4 H3 N5 O2 InChI=1S/C4H3N5O2/c10-3-1
    -2(8-9-7-1)5-4(11)6-3/h(H
    3,5,6,7,8,9,10,11);
    KVGVQTOQSNJTJI-UHFFFAOYSA-N    		 O=C1NC(=O)c2nn[nH]c2N1; c12c([nH]nn1)NC(
    =O)NC2=O; O=C2Nc1nnnc1C(=O)N2    		 8-AZAXANTHINE
    14273
    AZB
    ZINC000095921003    		 2 C15 H16 N2 O InChI=1S/C15H16N2O/c1-11(
    2)12-3-5-13(6-4-12)16-17-
    14-7-9-15(18)10-8-14/h3-1
    1,18H,1-2H3/b17-16+;
    NQJVTPMZGHHWGR-WUKNDPDISA-N    		 CC(C)c1ccc(cc1)N=Nc2ccc(cc2)O; CC(C)c1cc
    c(cc1)N=Nc2ccc(O)cc2; CC(C)c1ccc(cc1)/N=
    N/c2ccc(cc2)O; N(=N/c1ccc(O)cc1)\c2ccc(c
    c2)C(C)C    		 4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol
    14274
    AZC
    CHEMBL443455
    DB03218
    ZINC000005855499    		 1 C9 H16 N2 O7 InChI=1S/C9H16N2O7/c1-3(1
    3)10-9(17)11-8-7(16)6(15)
    5(14)4(2-12)18-8/h4-8,12,
    14-16H,2H2,1H3,(H2,10,11,
    13,17)/t4-,5-,6+,7-,8-/m1
    /s1;
    UQKBNLXZEGBQAF-JAJWTYFOSA-N    		 CC(=O)NC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([
    C@H](O1)CO)O)O)O; CC(=O)NC(=O)N[C@@H]1O[
    C@H](CO)[C@@H](O)[C@H](O)[C@H]1O; O=C(NC
    1OC(C(O)C(O)C1O)CO)NC(=O)C; CC(=O)NC(=O)
    N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O; CC(
    =O)NC(=O)NC1C(C(C(C(O1)CO)O)O)O    		 N-(acetylcarbamoyl)-beta-D-glucopyranosylamine;
    N-ACETYL-N'-BETA-D-GLUCOPYRANOSYL UREA;
    N-(acetylcarbamoyl)-beta-D-glucosylamine;
    N-(acetylcarbamoyl)-D-glucosylamine;
    N-(acetylcarbamoyl)-glucosylamine
    14275
    AZD
    DB04542
    ZINC000012504398    		 3 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    -5-3-15(10(17)12-9(5)16)8
    -2-6(13-14-11)7(24-8)4-23
    -27(21,22)25-26(18,19)20/
    h3,6-8H,2,4H2,1H3,(H,21,2
    2)(H,12,16,17)(H2,18,19,2
    0)/t6-,7+,8+/m0/s1;
    QOYVAFWJURKBJG-XLPZGREQSA-N    		 CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C
    O[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O;
    O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C
    (=C1)C)CC2/N=[N+]=[N-]; CC1=CN(C(=O)NC1=
    O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)N=[N+]=
    [N-]; CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH]
    (CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O;
    CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O
    2)CO[P@](=O)(O)OP(=O)(O)O)N=[N+]=[N-]    		 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-DIPHOSPHATE
    14276
    AZE
    CHEMBL67791    		 2 C20 H30 InChI=1S/C20H30/c1-7-16(2
    )10-8-11-17(3)13-14-19-18
    (4)12-9-15-20(19,5)6/h7-8
    ,10-11,13-14H,9,12,15H2,1
    -6H3/b10-8+,14-13+,16-7+,
    17-11+;
    IDMGVRDNZFQORW-JWBAUCAFSA-N    		 C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(CCCC1(C)C
    )C; CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C;
    CC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C; C/
    C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C;
    C(/C1=C(CCCC1(C)C)C)=C\C(=C\C=C\C(=C\C)C
    )C    		 ALL-TRANS AXEROPHTHENE
    14277
    AZF    		 2 C5 H12 N2 O3 InChI=1S/C5H12N2O3/c8-2-3
    -5(10)4(9)1-6-7-3/h3-10H,
    1-2H2/t3-,4-,5-/m1/s1;
    PPPMSBCQTLJPKM-UOWFLXDJSA-N    		 C1[C@H]([C@@H]([C@H](NN1)CO)O)O; C1C(C(C
    (NN1)CO)O)O; OC[C@H]1NNC[C@@H](O)[C@@H]1
    O; OC1C(NNCC1O)CO; OC[CH]1NNC[CH](O)[CH]
    1O    		 AZAFAGOMINE
    14278
    AZG
    CHEMBL374107
    DB01667
    ZINC000096321491    		 9 C4 H4 N6 O InChI=1S/C4H4N6O/c5-4-6-2
    -1(3(11)7-4)8-10-9-2/h(H4
    ,5,6,7,8,9,10,11);
    LPXQRXLUHJKZIE-UHFFFAOYSA-N    		 c12c(nc(nc1O)N)nn[nH]2; n1c(O)c2c(nc1N)n
    nn2; Nc1nc(O)c2[nH]nnc2n1    		 5-AMINO-1H-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-7-OL;
    8-AZAGUANINE
    14279
    AZH
    ZINC000098208686    		 0 C4 H9 N4 O2 InChI=1S/C4H8N4O2/c5-3(4(
    9)10)1-2-7-8-6/h3,6H,1-2,
    5H2/p+1/t3-/m0/s1;
    ZYCQYIKWMNNPJE-VKHMYHEASA-O    		 N[C@@H](CCN=[N+]=N)C(O)=O; N[CH](CCN=[N+
    ]=N)C(O)=O; C(CN=[N+]=N)C(C(=O)O)N; C(CN
    =[N+]=N)[C@@H](C(=O)O)N; O=C(O)C(N)CC\N=
    [N+]=[N@H]    		 AZIDOHOMOALANINE
    14280
    AZI
    CHEMBL79455    		 441 N3 InChI=1S/N3/c1-3-2/q-1;
    IVRMZWNICZWHMI-UHFFFAOYSA-N    		 [N-]=[N+]=[N-] AZIDE ION
    14281
    AZJ
    CHEMBL2419490
    ZINC000096283078    		 1 C23 H26 N4 O5 S InChI=1S/C23H26N4O5S/c1-3
    -32-23(29)20-13-19(14-24)
    21(25-16(20)2)27-11-9-18(
    10-12-27)22(28)26-33(30,3
    1)15-17-7-5-4-6-8-17/h4-8
    ,13,18H,3,9-12,15H2,1-2H3
    ,(H,26,28);
    NEMHKCNXXRQYRF-UHFFFAOYSA-N    		 CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O
    )(=O)Cc3ccccc3)C#N; CCOC(=O)c1cc(C#N)c(n
    c1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3
    ; O=S(=O)(NC(=O)C2CCN(c1nc(c(C(=O)OCC)cc
    1C#N)C)CC2)Cc3ccccc3    		 ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate
    14282
    AZK
    ZINC000058631553    		 0 C6 H14 N4 O InChI=1S/C6H14N4O/c7-6(5-
    11)3-1-2-4-9-10-8/h6,11H,
    1-5,7H2/t6-/m0/s1;
    RZPRHTBHWVNFLM-LURJTMIESA-N    		 N[CH](CO)CCCCN=[N+]=[N-]; C(CCN=[N+]=[N-
    ])CC(CO)N; C(CCN=[N+]=[N-])C[C@@H](CO)N;
    N[C@H](CO)CCCCN=[N+]=[N-]; [N-]=[N+]=N/
    CCCCC(N)CO    		 (S)-2-AMINO-6-AZIDOHEXANOIC ACID;
    EPSILON-AZIDO-LYSINE
    14283
    AZL
    DB07400
    ZINC000003870519    		 1 C21 H33 N5 O4 InChI=1S/C21H33N5O4/c1-2-
    30-21(29)24-17(15-16-9-4-
    3-5-10-16)20(28)26-14-8-1
    1-18(26)19(27)25-23-13-7-
    6-12-22/h3-5,9-10,17-18,2
    3H,2,6-8,11-15,22H2,1H3,(
    H,24,29)(H,25,27)/t17-,18
    +/m1/s1;
    AEHSFPPTWRQOFS-MSOLQXFVSA-N    		 CCOC(=O)NC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NN
    CCCCN; CCOC(=O)N[C@H](Cc1ccccc1)C(=O)N2C
    CC[C@H]2C(=O)NNCCCCN; CCOC(=O)N[CH](Cc1c
    cccc1)C(=O)N2CCC[CH]2C(=O)NNCCCCN; O=C(N
    NCCCCN)C2N(C(=O)C(NC(=O)OCC)Cc1ccccc1)CC
    C2    		 1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE
    14284
    AZM
    CHEMBL20
    DB00819
    ZINC000003813042    		 94 C4 H6 N4 O3 S2 InChI=1S/C4H6N4O3S2/c1-2(
    9)6-3-7-8-4(12-3)13(5,10)
    11/h1H3,(H2,5,10,11)(H,6,
    7,9);
    BZKPWHYZMXOIDC-UHFFFAOYSA-N    		 CC(=O)Nc1nnc(s1)S(=O)(=O)N; CC(=O)Nc1sc(
    nn1)[S](N)(=O)=O; O=S(=O)(c1nnc(s1)NC(=O
    )C)N    		 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
    14285
    AZN
    CHEMBL1206015
    ZINC000003875857    		 20 C14 H8 O7 S InChI=1S/C14H8O7S/c15-11-
    6-3-1-2-4-7(6)12(16)10-8(
    11)5-9(22(19,20)21)13(17)
    14(10)18/h1-5,17-18H,(H,1
    9,20,21);
    JKYKXTRKURYNGW-UHFFFAOYSA-N    		 Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](O)
    (=O)=O; c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)
    O)O)S(=O)(=O)O; O=S(=O)(O)c3cc2C(=O)c1cc
    ccc1C(=O)c2c(O)c3O    		 ALIZARIN RED
    14286
    AZO
    CHEMBL230001
    DB07401
    ZINC000013827839    		 6 C22 H17 N3 O5 InChI=1S/C22H17N3O5/c1-27
    -13-17(22(26)28-2)16-8-4-
    6-10-19(16)30-21-11-20(24
    -14-25-21)29-18-9-5-3-7-1
    5(18)12-23/h3-11,13-14H,1
    -2H3/b17-13+;
    WFDXOXNFNRHQEC-GHRIWEEISA-N    		 CO\C=C(/c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)
    \C(=O)OC; COC=C(C(=O)OC)c1ccccc1Oc2cc(Oc
    3ccccc3C#N)ncn2; CO\C=C(C(=O)OC)/c1ccccc
    1Oc2cc(Oc3ccccc3C#N)ncn2; O=C(OC)\C(=C\O
    C)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2; COC
    =C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)C(=O)
    OC    		 METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE;
    AZOXYSTROBIN
    14287
    AZP
    ZINC000024735038    		 4 C32 H43 N5 O9 InChI=1S/C32H43N5O9/c1-4-
    45-31(43)26(38)19-28(40)3
    7(16-15-27(33)39)36-30(42
    )25(18-22-11-7-5-8-12-22)
    34-29(41)24(17-21(2)3)35-
    32(44)46-20-23-13-9-6-10-
    14-23/h5-14,21,24-26,38H,
    4,15-20H2,1-3H3,(H2,33,39
    )(H,34,41)(H,35,44)(H,36,
    42)/t24-,25-,26-/m0/s1;
    IKHWYRGVVLWKMO-GSDHBNRESA-N    		 CCOC(=O)[C@H](CC(=O)N(CCC(=O)N)NC(=O)[C@
    H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC
    c2ccccc2)O; CCOC(=O)[CH](O)CC(=O)N(CCC(N
    )=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C
    )C)NC(=O)OCc2ccccc2; CCOC(=O)[C@@H](O)CC
    (=O)N(CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(
    =O)[C@H](CC(C)C)NC(=O)OCc2ccccc2; O=C(OC
    C)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1
    ccccc1)CC(C)C)Cc2ccccc2)CCC(=O)N; CCOC(=
    O)C(CC(=O)N(CCC(=O)N)NC(=O)C(Cc1ccccc1)N
    C(=O)C(CC(C)C)NC(=O)OCc2ccccc2)O    		 (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE
    14288
    AZQ
    ZINC000002019585    		 7 C16 H20 N4 O2 InChI=1S/C16H20N4O2/c1-5-
    6-11-14(21)19-13-9-10(2)7
    -8-12(13)17-16(18(3)4)20(
    19)15(11)22/h7-9,11H,5-6H
    2,1-4H3/t11-/m0/s1;
    MPHPHYZQRGLTBO-NSHDSACASA-N    		 CCCC1C(=O)N2c3cc(ccc3N=C(N2C1=O)N(C)C)C;
    CCC[CH]1C(=O)N2N(C1=O)C(=Nc3ccc(C)cc23)
    N(C)C; CCC[C@H]1C(=O)N2N(C1=O)C(=Nc3ccc(
    C)cc23)N(C)C    		 AZAPROPAZONE
    14289
    AZR
    ZINC000015542371    		 14 C13 H19 N5 O8 S2 InChI=1S/C13H19N5O8S2/c1-
    6(18-28(23,24)25)7(4-19)1
    5-10(20)9(8-5-27-12(14)16
    -8)17-26-13(2,3)11(21)22/
    h4-7,18H,1-3H3,(H2,14,16)
    (H,15,20)(H,21,22)(H,23,2
    4,25)/b17-9-/t6-,7+/m0/s1;
    OEVQTUTXOVDNJO-GEEOIBTQSA-N    		 C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C
    (=O)O)/c1csc(n1)N)NS(=O)(=O)O; C[CH](N[S
    ](O)(=O)=O)[CH](NC(=O)C(=NOC(C)(C)C(O)=O
    )c1csc(N)n1)C=O; O=S(=O)(O)NC(C)C(C=O)NC
    (=O)C(=N\OC(C(=O)O)(C)C)/c1nc(sc1)N; CC(
    C(C=O)NC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)
    N)NS(=O)(=O)O; C[C@H](N[S](O)(=O)=O)[C@H
    ](NC(=O)\C(=N/OC(C)(C)C(O)=O)c1csc(N)n1)
    C=O    		 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid;
    AZTREONAM, open form
    14290
    AZS
    CHEMBL1095699
    ZINC000003977741    		 5 C5 H7 N3 O4 InChI=1S/C5H7N3O4/c6-3(5(
    10)11)2-12-4(9)1-8-7/h1,3
    H,2,6H2,(H,10,11)/t3-/m0/
    s1;
    MZZGOOYMKKIOOX-VKHMYHEASA-N    		 N[CH](COC(=O)C=[N+]=[N-])C(O)=O; C(C(C(=
    O)O)N)OC(=O)C=[N+]=[N-]; O=C(OCC(N)C(=O)
    O)\C=[N+]=[N-]; C([C@@H](C(=O)O)N)OC(=O)
    C=[N+]=[N-]; N[C@@H](COC(=O)C=[N+]=[N-])
    C(O)=O    		 O-DIAZOACETYL-L-SERINE;
    ASASERINE
    14291
    AZT
    CHEMBL193952
    ZINC000013455082    		 5 C10 H16 N5 O13 P3 InChI=1S/C10H16N5O13P3/c1
    -5-3-15(10(17)12-9(5)16)8
    -2-6(13-14-11)7(26-8)4-25
    -30(21,22)28-31(23,24)27-
    29(18,19)20/h3,6-8H,2,4H2
    ,1H3,(H,21,22)(H,23,24)(H
    ,12,16,17)(H2,18,19,20)/t
    6-,7+,8+/m0/s1;
    GLWHPRRGGYLLRV-XLPZGREQSA-N    		 CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P]
    (O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N
    C1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O
    )(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]; CC1
    =CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO
    [P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N=[N+]
    =[N-]; CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[
    C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)
    (O)=O)O2)C(=O)NC1=O; O=P(O)(O)OP(=O)(O)O
    P(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2\
    N=[N+]=[N-]    		 3'-AZIDO-3'-DEOXYTHYMIDINE-5'-TRIPHOSPHATE
    14292
    AZU
    CHEMBL3185755
    ZINC000095665430    		 1 C10 H15 N3 O4 S InChI=1S/C10H15N3O4S/c1-1
    0(2,3)5-17-6(14)4-18-8-7(
    15)11-9(16)13-12-8/h4-5H2
    ,1-3H3,(H2,11,13,15,16);
    HHKUCSHMOMLQAX-UHFFFAOYSA-N    		 CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O 2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{H}-1,2,4-triazin-6-yl]sulfanyl]ethanoate
    14293
    AZV
    CHEMBL1614845
    ZINC000064746502    		 2 C26 H31 F3 N4 O4 S InChI=1S/C26H31F3N4O4S/c1
    -14(2)23(26(36)37)32-18-5
    -3-15(4-6-18)13-31-24(35)
    25-33(7-8-38-25)22(34)11-
    17(30)9-16-10-20(28)21(29
    )12-19(16)27/h3-6,10,12,1
    4,17,23,25,32H,7-9,11,13,
    30H2,1-2H3,(H,31,35)(H,36
    ,37)/t17-,23-,25-/m1/s1;
    ZUNWVBNRQTWJFD-WQWSHVPRSA-N    		 O=C(NCc1ccc(NC(C(=O)O)C(C)C)cc1)C3SCCN3C
    (=O)CC(N)Cc2cc(F)c(F)cc2F; CC(C)C(C(=O)O
    )Nc1ccc(cc1)CNC(=O)C2N(CCS2)C(=O)CC(Cc3c
    c(c(cc3F)F)F)N; CC(C)[C@H](C(=O)O)Nc1ccc
    (cc1)CNC(=O)C2N(CCS2)C(=O)C[C@@H](Cc3cc(
    c(cc3F)F)F)N; CC(C)[CH](Nc1ccc(CNC(=O)[C
    H]2SCCN2C(=O)C[CH](N)Cc3cc(F)c(F)cc3F)cc
    1)C(O)=O; CC(C)[C@@H](Nc1ccc(CNC(=O)[C@H
    ]2SCCN2C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc
    1)C(O)=O    		 N-(4-{[({(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidin-2-yl}carbonyl)amino]methyl}phenyl)-D-valine
    14294
    AZW
    ZINC000263621126    		 0 C14 H15 N2 O5 P InChI=1S/C14H15N2O5P/c17-
    9-11-1-5-13(6-2-11)15-16-
    14-7-3-12(4-8-14)10-21-22
    (18,19)20/h1-8,17H,9-10H2
    ,(H2,18,19,20)/b16-15+;
    VKJQDDQQGBKCEZ-FOCLMDBBSA-N    		 P(O)(OCc1ccc(cc1)\N=N\c2ccc(cc2)CO)(O)=O
    ; c1cc(ccc1CO)/N=N/c2ccc(cc2)COP(=O)(O)O
    ; OCc1ccc(cc1)N=Nc2ccc(CO[P](O)(O)=O)cc2
    ; c1cc(ccc1CO)N=Nc2ccc(cc2)COP(=O)(O)O    		 4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate
    14295
    AZX
    CHEMBL1231132
    DB07403
    ZINC000001547088    		 1 C19 H18 Cl F3 N2 O5 S InChI=1S/C19H18ClF3N2O5S/
    c1-18(28,19(21,22)23)17(2
    7)24-15-9-8-13(10-14(15)2
    0)31(29,30)12-6-4-11(5-7-
    12)16(26)25(2)3/h4-10,28H
    ,1-3H3,(H,24,27)/t18-/m1/
    s1;
    DTDZLJHKVNTQGZ-GOSISDBHSA-N    		 CN(C)C(=O)c1ccc(cc1)[S](=O)(=O)c2ccc(NC(
    =O)[C](C)(O)C(F)(F)F)c(Cl)c2; CN(C)C(=O)
    c1ccc(cc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C
    )(O)C(F)(F)F)c(Cl)c2; CC(C(=O)Nc1ccc(cc1
    Cl)S(=O)(=O)c2ccc(cc2)C(=O)N(C)C)(C(F)(F
    )F)O; C[C@@](C(=O)Nc1ccc(cc1Cl)S(=O)(=O)
    c2ccc(cc2)C(=O)N(C)C)(C(F)(F)F)O; Clc1cc
    (ccc1NC(=O)C(O)(C)C(F)(F)F)S(=O)(=O)c2cc
    c(C(=O)N(C)C)cc2    		 4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE
    14296
    AZY    		 1 C9 H10 N4 O3 InChI=1S/C9H10N4O3/c10-6(
    9(15)16)3-5-1-2-8(14)7(4-
    5)12-13-11/h1-2,4,6,14H,3
    ,10H2,(H,15,16)/t6-/m0/s1;
    VGCRDUSYLLNJSS-LURJTMIESA-N    		 c1cc(c(cc1CC(C(=O)O)N)N=[N+]=[N-])O; N[C
    H](Cc1ccc(O)c(c1)N=[N+]=[N-])C(O)=O; O=C
    (O)C(N)Cc1ccc(O)c(\N=[N+]=[N-])c1; c1cc(
    c(cc1C[C@@H](C(=O)O)N)N=[N+]=[N-])O; N[C
    @@H](Cc1ccc(O)c(c1)N=[N+]=[N-])C(O)=O    		 3-AZIDO-L-TYROSINE
    14297
    AZZ
    CHEMBL129
    DB00495
    ZINC000003779042    		 9 C10 H13 N5 O4 InChI=1S/C10H13N5O4/c1-5-
    3-15(10(18)12-9(5)17)8-2-
    6(13-14-11)7(4-16)19-8/h3
    ,6-8,16H,2,4H2,1H3,(H,12,
    17,18)/t6-,7+,8+/m0/s1;
    HBOMLICNUCNMMY-XLPZGREQSA-N    		 O=C1NC(=O)N(C=C1C)C2OC(C(\N=[N+]=[N-])C2
    )CO; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@
    H](O2)CO)N=[N+]=[N-]; CC1=CN([CH]2C[CH](
    N=[N+]=[N-])[CH](CO)O2)C(=O)NC1=O; CC1=C
    N(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-]; C
    C1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO
    )O2)C(=O)NC1=O    		 3'-azido-3'-deoxythymidine;
    Azidothymidine;
    Zidovudine
    14298
    B00
    CHEMBL2169926
    ZINC000095553844    		 1 C14 H15 N3 O InChI=1S/C14H15N3O/c1-17-
    13(18)8-12(16-14(17)15)11
    -7-10(11)9-5-3-2-4-6-9/h2
    -6,8,10-11H,7H2,1H3,(H2,1
    5,16)/t10-,11-/m0/s1;
    VTVXXFGROBMFAL-QWRGUYRKSA-N    		 CN1C(=NC(=CC1=O)[CH]2C[CH]2c3ccccc3)N; C
    N1C(=O)C=C(N=C1N)C2CC2c3ccccc3; CN1C(=O)
    C=C(N=C1N)[C@H]2C[C@H]2c3ccccc3; CN1C(=N
    C(=CC1=O)[C@H]2C[C@H]2c3ccccc3)N; O=C1C=
    C(N=C(N)N1C)C3CC3c2ccccc2    		 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one
    14299
    B01
    ZINC000095920843    		 1 C20 H23 Cl N4 O2 InChI=1S/C20H23ClN4O2/c21
    -15-8-9-23-16(12-15)13-24
    -19(26)18-7-4-10-25(18)20
    (27)17(22)11-14-5-2-1-3-6
    -14/h1-3,5-6,8-9,12,17-18
    H,4,7,10-11,13,22H2,(H,24
    ,26)/t17-,18+/m1/s1;
    HLPBLACQLHRYRL-MSOLQXFVSA-N    		 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3
    cc(Cl)ccn3; c1ccc(cc1)CC(C(=O)N2CCCC2C(=
    O)NCc3cc(ccn3)Cl)N; N[C@H](Cc1ccccc1)C(=
    O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccn3; O=C(NC
    c1nccc(Cl)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
    ; c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)
    NCc3cc(ccn3)Cl)N    		 D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide
    14300
    B02
    CHEMBL2169939
    ZINC000095553010    		 1 C21 H21 N3 O InChI=1S/C21H21N3O/c1-13-
    4-3-5-16(10-13)14-6-8-15(
    9-7-14)17-11-18(17)19-12-
    20(25)24(2)21(22)23-19/h3
    -10,12,17-18H,11H2,1-2H3,
    (H2,22,23)/t17-,18-/m0/s1;
    STUBOTPNCNDBOA-ROUUACIJSA-N    		 Cc1cccc(c1)c2ccc(cc2)[C@@H]3C[C@@H]3C4=C
    C(=O)N(C(=N4)N)C; Cc1cccc(c1)c2ccc(cc2)C
    3CC3C4=CC(=O)N(C(=N4)N)C; CN1C(=NC(=CC1=
    O)[CH]2C[CH]2c3ccc(cc3)c4cccc(C)c4)N; CN
    1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccc(cc3)c4c
    ccc(C)c4)N; O=C1C=C(N=C(N)N1C)C4CC4c3ccc
    (c2cccc(c2)C)cc3    		 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one
    14301
    B03
    ZINC000098208687    		 1 C20 H24 N4 O2 InChI=1S/C20H24N4O2/c21-1
    7(13-15-7-2-1-3-8-15)20(2
    6)24-12-6-10-18(24)19(25)
    23-14-16-9-4-5-11-22-16/h
    1-5,7-9,11,17-18H,6,10,12
    -14,21H2,(H,23,25)/t17-,1
    8+/m1/s1;
    BUZZZPBDSHVEFR-MSOLQXFVSA-N    		 O=C(NCc1ncccc1)C3N(C(=O)C(N)Cc2ccccc2)CC
    C3; c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cc
    ccn3)N; N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C
    (=O)NCc3ccccn3; c1ccc(cc1)C[C@H](C(=O)N2
    CCC[C@H]2C(=O)NCc3ccccn3)N; N[C@H](Cc1cc
    ccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccccn3    		 D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide
    14302
    B04
    ZINC000098208688    		 1 C21 H27 N4 O2 InChI=1S/C21H26N4O2/c1-24
    -12-6-5-10-17(24)15-23-20
    (26)19-11-7-13-25(19)21(2
    7)18(22)14-16-8-3-2-4-9-1
    6/h2-6,8-10,12,18-19H,7,1
    1,13-15,22H2,1H3/p+1/t18-
    ,19+/m1/s1;
    GWFYERFSYVJQNW-MOPGFXCFSA-O    		 C[n+]1ccccc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H
    ](N)Cc3ccccc3; C[n+]1ccccc1CNC(=O)C2CCCN
    2C(=O)C(Cc3ccccc3)N; C[n+]1ccccc1CNC(=O)
    [C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N; O=C
    (NCc1[n+](cccc1)C)C3N(C(=O)C(N)Cc2ccccc2
    )CCC3; C[n+]1ccccc1CNC(=O)[CH]2CCCN2C(=O
    )[CH](N)Cc3ccccc3    		 D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide
    14303
    B05    		 1 C20 H16 N2 O4 InChI=1S/C20H16N2O4/c23-2
    0(16-9-6-10-17(13-16)22(2
    4)25)21-18-11-4-5-12-19(1
    8)26-14-15-7-2-1-3-8-15/h
    1-13H,14H2,(H,21,23);
    LWRSEQLBQHKFTL-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc(c1)C(=O)Nc2ccccc2OCc3
    ccccc3; O=[N+]([O-])c3cc(C(=O)Nc1c(cccc1
    )OCc2ccccc2)ccc3; c1ccc(cc1)COc2ccccc2NC
    (=O)c3cccc(c3)[N+](=O)[O-]    		 N-[2-(benzyloxy)phenyl]-3-nitrobenzamide
    14304
    B06
    ZINC000001304677    		 1 C16 H10 F3 N O3 InChI=1S/C16H10F3NO3/c17-
    16(18,19)10-4-2-5-11(7-10
    )20-8-9-3-1-6-12(15(22)23
    )13(9)14(20)21/h1-7H,8H2,
    (H,22,23);
    UXSWDXQOTCKQJK-UHFFFAOYSA-N    		 c1cc(cc(c1)N2Cc3cccc(c3C2=O)C(=O)O)C(F)(
    F)F; OC(=O)c1cccc2CN(C(=O)c12)c3cccc(c3)
    C(F)(F)F    		 3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid
    14305
    B07
    CHEMBL2035284    		 4 C10 H14 B N O5 InChI=1S/C10H14BNO5/c1-16
    -7-4-3-5-8(17-2)9(7)10(13
    )12-6-11(14)15/h3-5,14-15
    H,6H2,1-2H3,(H,12,13);
    SXURQNHWSSEFLG-UHFFFAOYSA-N    		 O=C(c1c(OC)cccc1OC)NCB(O)O; COc1cccc(OC)
    c1C(=O)NCB(O)O; B(CNC(=O)c1c(cccc1OC)OC)
    (O)O    		 2,6 DIMETHOXYBENZAMIDOBORONIC ACID
    14306
    B08
    CHEMBL213490
    DB07404
    ZINC000016051959    		 5 C20 H20 O7 P2 InChI=1S/C20H20O7P2/c21-2
    0(28(22,23)24,29(25,26)27
    )14-15-6-4-9-17(12-15)19-
    11-5-10-18(13-19)16-7-2-1
    -3-8-16/h1-13,21H,14H2,(H
    2,22,23,24)(H2,25,26,27);
    YXQQNSYZOQHKHD-UHFFFAOYSA-N    		 OC(Cc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)
    (O)=O)[P](O)(O)=O; c1ccc(cc1)c2cccc(c2)c
    3cccc(c3)CC(O)(P(=O)(O)O)P(=O)(O)O; O=P(
    O)(O)C(O)(P(=O)(O)O)Cc1cccc(c1)c3cccc(c2
    ccccc2)c3    		 (1-HYDROXY-1-PHOSPHONO-2-[1,1';
    3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID;
    [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
    14307
    B09
    ZINC000001704264    		 2 C7 H9 N O3 S InChI=1S/C7H9NO3S/c1-11-8
    -12(9,10)7-5-3-2-4-6-7/h2
    -6,8H,1H3;
    ARFKGONNPZNFOM-UHFFFAOYSA-N    		 CONS(=O)(=O)c1ccccc1; CON[S](=O)(=O)c1cc
    ccc1; O=S(=O)(NOC)c1ccccc1    		 N-methoxybenzenesulfonamide
    14308
    B0A
    CHEMBL1460867
    ZINC000000357470    		 1 C14 H19 N O2 InChI=1S/C14H19NO2/c16-14
    (15-12-7-3-1-4-8-12)11-17
    -13-9-5-2-6-10-13/h2,5-6,
    9-10,12H,1,3-4,7-8,11H2,(
    H,15,16);
    CQWWLWGATIFQLU-UHFFFAOYSA-N    		 c1ccc(cc1)OCC(=O)NC2CCCCC2; O=C(COc1cccc
    c1)NC2CCCCC2    		 ~{N}-cyclohexyl-2-phenoxy-ethanamide
    14309
    B0B    		 1 C27 H42 O2 InChI=1S/C27H42O2/c1-19(2
    )8-6-17-27(5,29)25-15-14-
    24-21(9-7-16-26(24,25)4)1
    1-12-22-18-23(28)13-10-20
    (22)3/h8,11-12,23-25,28-2
    9H,3,6-7,9-10,13-18H2,1-2
    ,4-5H3/b21-11+,22-12-/t23
    -,24-,25-,26-,27-/m0/s1;
    LZELNYSXHKHQKY-LBRHRNEPSA-N    		 CC(=CCC[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(C
    CC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O)C; CC(
    =CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O
    )C)O)C; CC(C)=CCC[C@](C)(O)[C@H]1CC[C@H]
    2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C;
    CC(C)=CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]1
    2C)=CC=C3C[CH](O)CCC3=C
    14310
    B0C
    CHEMBL4462192    		 1 C24 H35 N5 O3 InChI=1S/C24H35N5O3/c1-5-
    14-32-21-9-8-17(25-22(30)
    16-29-12-10-28(4)11-13-29
    )15-19(21)23-26-20(7-3)18
    (6-2)24(31)27-23/h8-9,15H
    ,5-7,10-14,16H2,1-4H3,(H,
    25,30)(H,26,27,31);
    PIOIVHHIGWTEJQ-UHFFFAOYSA-N    		 CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1C3=NC(=C
    (CC)C(=O)N3)CC; CCCOc1ccc(cc1C2=NC(=C(C(
    =O)N2)CC)CC)NC(=O)CN3CCN(CC3)C; N1(CCN(C
    )CC1)CC(Nc2ccc(c(c2)C3=NC(CC)=C(CC)C(N3)
    =O)OCCC)=O    		 N-[3-(4,5-diethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-propoxyphenyl]-2-(4-methylpiperazin-1-yl)acetamide
    14311
    B0D    		 5 C6 H10 F2 O5 InChI=1S/C6H10F2O5/c7-5-3
    (11)2(10)4(12)6(8,1-9)13-
    5/h2-5,9-12H,1H2/t2-,3-,4
    +,5+,6+/m1/s1;
    MGHYRMVVRYCAON-PQMKYFCFSA-N    		 C(C1(C(C(C(C(O1)F)O)O)O)F)O; FC1OC(F)(C(
    O)C(O)C1O)CO; C([C@]1([C@H]([C@@H]([C@H]
    ([C@H](O1)F)O)O)O)F)O; OC[C@]1(F)O[C@H](
    F)[C@H](O)[C@@H](O)[C@@H]1O; OC[C]1(F)O[
    CH](F)[CH](O)[CH](O)[CH]1O    		 (2R,3S,4R,5R,6R)-2,6-difluoro-2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
    14312
    B0E
    CHEMBL4472996
    ZINC000005731721    		 1 C13 H8 O4 InChI=1S/C13H8O4/c14-7-5-
    10(15)12-8-3-1-2-4-9(8)13
    (16)17-11(12)6-7/h1-6,14-
    15H;
    VLXAGAKGJMXVQF-UHFFFAOYSA-N    		 Oc1cc(O)c2c(OC(=O)c3ccccc23)c1; c1ccc2c(
    c1)-c3c(cc(cc3OC2=O)O)O    		 1,3-bis(oxidanyl)benzo[c]chromen-6-one
    14313
    B0F    		 2 C45 H56 N6 O8 S2 InChI=1S/C45H56N6O8S2/c1-
    25-18-29(46-35(53)17-11-1
    0-16-34-38-32(23-60-34)48
    -44(58)50-38)19-26(2)40(2
    5)59-22-36(54)47-31(20-27
    -12-6-5-7-13-27)39(55)43(
    57)51-24-61-45(3,4)41(51)
    42(56)49-37-30-15-9-8-14-
    28(30)21-33(37)52/h5-9,12
    -15,18-19,31-34,37-39,41,
    52,55H,10-11,16-17,20-24H
    2,1-4H3,(H,46,53)(H,47,54
    )(H,49,56)(H2,48,50,58)/t
    31-,32-,33+,34-,37-,38-,3
    9-,41+/m0/s1;
    FGRIDPZSJUPACI-SOOZJBRBSA-N    		 Cc1cc(cc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3
    CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C)NC(=
    O)CCCCC6C7C(CS6)NC(=O)N7; Cc1cc(NC(=O)CC
    CC[CH]2SC[CH]3NC(=O)N[CH]23)cc(C)c1OCC(=
    O)N[CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C
    )[CH]5C(=O)N[CH]6[CH](O)Cc7ccccc67; Cc1c
    c(cc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C
    (=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@
    H]4O)(C)C)O)C)NC(=O)CCCC[C@H]6[C@@H]7[C@
    H](CS6)NC(=O)N7; Cc1cc(NC(=O)CCCC[C@@H]2
    SC[C@@H]3NC(=O)N[C@H]23)cc(C)c1OCC(=O)N[
    C@@H](Cc4ccccc4)[C@H](O)C(=O)N5CSC(C)(C)
    [C@H]5C(=O)N[C@@H]6[C@H](O)Cc7ccccc67    		 (4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
    14314
    B0G
    ZINC000000161960    		 2 C13 H17 N O3 InChI=1S/C13H17NO3/c15-12
    -6-8-14(9-7-12)13(16)17-1
    0-11-4-2-1-3-5-11/h1-5,12
    ,15H,6-10H2;
    JKIUUDJOCYHIGY-UHFFFAOYSA-N    		 c1ccc(cc1)COC(=O)N2CCC(CC2)O; OC1CCN(CC1
    )C(=O)OCc2ccccc2    		 (phenylmethyl) 4-oxidanylpiperidine-1-carboxylate
    14315
    B0H
    ZINC000073029452    		 5 C17 H24 N4 O2 S InChI=1S/C17H24N4O2S/c1-1
    0-5-11(2)7-21(6-10)8-14-9
    -24-17(19-14)20-16(22)15-
    12(3)18-13(4)23-15/h9-11H
    ,5-8H2,1-4H3,(H,19,20,22)
    /t10-,11+;
    CNBKQIUIQRBCJT-PHIMTYICSA-N    		 Cc1c(oc(n1)C)C(=O)Nc2nc(cs2)CN3CC(CC(C3)
    C)C; C[C@H]1C[C@@H](C)CN(C1)Cc2csc(NC(=O
    )c3oc(C)nc3C)n2; Cc1c(oc(n1)C)C(=O)Nc2nc
    (cs2)CN3C[C@@H](C[C@@H](C3)C)C; C[CH]1C[
    CH](C)CN(C1)Cc2csc(NC(=O)c3oc(C)nc3C)n2    		 ~{N}-[4-[[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
    14316
    B0I
    ZINC000001689951    		 0 C14 H14 InChI=1S/C14H14/c1-11-5-3
    -7-13(9-11)14-8-4-6-12(2)
    10-14/h3-10H,1-2H3;
    GVEDOIATHPCYGS-UHFFFAOYSA-N    		 Cc1cccc(c1)c2cccc(C)c2; Cc2cc(c1cc(C)ccc
    1)ccc2; Cc1cccc(c1)c2cccc(c2)C    		 3,3'-dimethyl-1,1'-biphenyl
    14317
    B0J
    ZINC000000210034    		 1 C14 H21 N O2 InChI=1S/C14H21NO2/c1-14(
    2)9-12(7-8-17-14)15-10-11
    -3-5-13(16)6-4-11/h3-6,12
    ,15-16H,7-10H2,1-2H3/t12-
    /m0/s1;
    PVWMKLSLRANGDD-LBPRGKRZSA-N    		 CC1(C[C@H](CCO1)NCc2ccc(cc2)O)C; CC1(CC(
    CCO1)NCc2ccc(cc2)O)C; CC1(C)C[C@H](CCO1)
    NCc2ccc(O)cc2; CC1(C)C[CH](CCO1)NCc2ccc(
    O)cc2    		 4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol
    14318
    B0K    		 3 C10 H9 Br4 N3 InChI=1S/C10H9Br4N3/c11-5
    -6(12)8(14)10-9(7(5)13)16
    -4-17(10)3-1-2-15/h4H,1-3
    ,15H2;
    ZSGVCOITZQLDSD-UHFFFAOYSA-N    		 c1nc2c(n1CCCN)c(c(c(c2Br)Br)Br)Br; NCCCn
    1cnc2c(Br)c(Br)c(Br)c(Br)c12    		 3-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]propan-1-amine
    14319
    B0L    		 4 C22 H25 N O3 InChI=1S/C22H25NO3/c1-3-4
    -5-6-7-9-12-16(2)20(24)19
    -21(25)18(15-23-22(19)26)
    17-13-10-8-11-14-17/h3-6,
    8,10-11,13-16H,7,9,12H2,1
    -2H3,(H2,23,25,26)/b4-3+,
    6-5+/t16-/m0/s1;
    YJRUCHHILBSMDC-GGXDDXSJSA-N    		 C/C=C/C=C/CCC[C@H](C)C(=O)C1=C(C(=CNC1=O
    )c2ccccc2)O; CC=CC=CCCCC(C)C(=O)C1=C(C(=
    CNC1=O)c2ccccc2)O; CC=CC=CCCC[CH](C)C(=O
    )C1=C(O)C(=CNC1=O)c2ccccc2; C/C=C/C=C/CC
    C[C@H](C)C(=O)C1=C(O)C(=CNC1=O)c2ccccc2;
    c1ccccc1C=2C(=C(C(C(C)CCCC=[C@H]C=[C@H]
    C)=O)C(=O)NC=2)O    		 4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one
    14320
    B0M
    ZINC000001501734    		 3 C14 H17 N3 O InChI=1S/C14H17N3O/c1-16-
    6-8-17(9-7-16)14(18)12-3-
    2-11-4-5-15-13(11)10-12/h
    2-5,10,15H,6-9H2,1H3;
    RQGONLHJHLGBII-UHFFFAOYSA-N    		 CN1CCN(CC1)C(=O)c2ccc3cc[nH]c3c2 1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone
    14321
    B0N    		 1 C15 H15 N3 O InChI=1S/C15H15N3O/c1-18-
    15-9-12(5-6-14(15)16-17-1
    8)7-11-3-2-4-13(8-11)10-1
    9/h2-6,8-9,19H,7,10H2,1H3;
    CSSCVBUYJAGWCZ-UHFFFAOYSA-N    		 Cn1nnc2ccc(Cc3cccc(CO)c3)cc12; Cn1c2cc(c
    cc2nn1)Cc3cccc(c3)CO    		 [3-[(3-methylbenzotriazol-5-yl)methyl]phenyl]methanol
    14322
    B0O    		 2 C22 H25 N O2 InChI=1S/C22H25NO2/c1-3-8
    -18-16-12-7-9-14(2)19(16)
    20-21(25-18)17(13-23-22(2
    0)24)15-10-5-4-6-11-15/h3
    -6,8,10-11,13-14,16,18-19
    H,7,9,12H2,1-2H3,(H,23,24
    )/b8-3+/t14-,16+,18+,19+/
    m0/s1;
    ZBTREMSWPKVXFU-GQECYKNHSA-N    		 C2(=O)C=1C4C(C(\C=C\C)OC=1C(=CN2)c3ccccc
    3)CCCC4C; CC=CC1C2CCCC(C2C3=C(O1)C(=CNC3
    =O)c4ccccc4)C; C/C=C/[C@@H]1[C@H]2CCC[C@
    @H]([C@H]2C3=C(O1)C(=CNC3=O)c4ccccc4)C;
    CC=C[CH]1OC2=C([CH]3[CH](C)CCC[CH]13)C(=
    O)NC=C2c4ccccc4; C/C=C/[C@H]1OC2=C([C@@H
    ]3[C@@H](C)CCC[C@H]13)C(=O)NC=C2c4ccccc4    		 (6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one
    14323
    B0Q    		 5 C18 H16 N6 O InChI=1S/C18H16N6O/c1-23-
    16-11-14(7-8-15(16)21-22-
    23)20-18(25)17-19-9-10-24
    (17)12-13-5-3-2-4-6-13/h2
    -11H,12H2,1H3,(H,20,25);
    KXKQPHQDIFTLEB-UHFFFAOYSA-N    		 Cn1nnc2ccc(NC(=O)c3nccn3Cc4ccccc4)cc12;
    Cn1c2cc(ccc2nn1)NC(=O)c3nccn3Cc4ccccc4    		 ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide
    14324
    B0R
    CHEMBL1822067    		 2 C17 H17 F2 N5 O4 S InChI=1S/C17H17F2N5O4S/c1
    -3-6-29(26,27)24-12-5-4-1
    1(18)13(14(12)19)16(25)21
    -9-7-10-15(20-8-9)22-23-1
    7(10)28-2/h4-5,7-8,24H,3,
    6H2,1-2H3,(H,21,25)(H,20,
    22,23);
    PFHJLTOLXWXCJH-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(OC)n
    nc3nc2)CCC; CCCS(=O)(=O)Nc1ccc(c(c1F)C(=
    O)Nc2cc3c([nH]nc3nc2)OC)F; CCC[S](=O)(=O
    )Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c
    1F    		 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide
    14325
    B0S
    CHEMBL1966359    		 1 C13 H29 B O2 InChI=1S/C13H29BO2/c1-2-3
    -4-5-6-7-8-9-10-11-12-13-
    14(15)16/h15-16H,2-13H2,1
    H3;
    IBKXABQGVIIFFS-UHFFFAOYSA-N    		 B(CCCCCCCCCCCCC)(O)O; OB(O)CCCCCCCCCCCCC
    ; CCCCCCCCCCCCCB(O)O    		 tridecylboronic acid
    14326
    B0T
    ZINC000095921033    		 4 C26 H32 N2 O7 InChI=1S/C26H32N2O7/c1-4-
    16(2)27-25(31)20-8-6-5-7-
    17(20)13-28(3)14-18-9-11-
    21-24(23(18)26(32)33)34-1
    5-19(35-21)10-12-22(29)30
    /h5-9,11,16,19H,4,10,12-1
    5H2,1-3H3,(H,27,31)(H,29,
    30)(H,32,33)/t16-,19-/m0/
    s1;
    AAXSGFNZEOGOMF-LPHOPBHVSA-N    		 O=C(NC(C)CC)c1ccccc1CN(C)Cc3ccc2OC(COc2c
    3C(=O)O)CCC(=O)O; CCC(C)NC(=O)c1ccccc1CN
    (C)Cc2ccc3c(c2C(=O)O)OCC(O3)CCC(=O)O; CC
    [C@H](C)NC(=O)c1ccccc1CN(C)Cc2ccc3O[C@@H
    ](CCC(O)=O)COc3c2C(O)=O; CC[CH](C)NC(=O)
    c1ccccc1CN(C)Cc2ccc3O[CH](CCC(O)=O)COc3c
    2C(O)=O; CC[C@H](C)NC(=O)c1ccccc1CN(C)Cc
    2ccc3c(c2C(=O)O)OC[C@@H](O3)CCC(=O)O    		 (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    14327
    B0U
    ZINC000035923817    		 1 C9 H19 N O5 InChI=1S/C9H19NO5/c10-2-4
    -14-6-8-15-7-5-13-3-1-9(1
    1)12/h1-8,10H2,(H,11,12);
    XUQZKSCQPMNDEY-UHFFFAOYSA-N    		 C(COCCOCCOCCN)C(=O)O; NCCOCCOCCOCCC(O)=O 3-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]propanoic acid
    14328
    B0V
    ZINC000000363473    		 5 C12 H17 N O2 InChI=1S/C12H17NO2/c1-8-5
    -9(2)12(10(3)6-8)13-11(14
    )7-15-4/h5-6H,7H2,1-4H3,(
    H,13,14);
    XZMRSYKEMFCZKR-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)C)NC(=O)COC)C; COCC(=O)Nc1c
    (C)cc(C)cc1C    		 2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide
    14329
    B0W
    CHEMBL3237973
    ZINC000169311038    		 1 C15 H17 N3 O7 InChI=1S/C15H17N3O7/c19-5
    -8-9(20)10(21)11(22)12(25
    -8)14-16-13(17-18-14)6-1-
    3-7(4-2-6)15(23)24/h1-4,8
    -12,19-22H,5H2,(H,23,24)(
    H,16,17,18)/t8-,9-,10+,11
    -,12-/m1/s1;
    UYSDRGPJXJKBOO-RMPHRYRLSA-N    		 c1cc(ccc1c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O
    )O)C(=O)O; OC[CH]1O[CH]([CH](O)[CH](O)[C
    H]1O)c2[nH]c(nn2)c3ccc(cc3)C(O)=O; OC[C@
    H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[n
    H]c(nn2)c3ccc(cc3)C(O)=O; c1cc(ccc1c2[nH
    ]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O
    3)CO)O)O)O)C(=O)O    		 4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid
    14330
    B0X
    CHEMBL4752692    		 1 C23 H21 N3 O4 InChI=1S/C23H21N3O4/c1-14
    -7-10-21(15(2)24-14)30-18
    -8-9-19-20(12-18)26(3)22(
    25-19)13-29-17-6-4-5-16(1
    1-17)23(27)28/h4-12H,13H2
    ,1-3H3,(H,27,28);
    SWNQXLUHHMLVFL-UHFFFAOYSA-N    		 Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)
    nc4C)cc13; Cc1ccc(c(n1)C)Oc2ccc3c(c2)n(c
    (n3)COc4cccc(c4)C(=O)O)C    		 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
    14331
    B0Y
    CHEMBL1727378
    ZINC000001056028    		 5 C12 H15 N3 O S InChI=1S/C12H15N3OS/c1-3-
    10-4-5-11(17-10)12(16)13-
    6-9-7-14-15(2)8-9/h4-5,7-
    8H,3,6H2,1-2H3,(H,13,16);
    IMEUOMKMOTYOQB-UHFFFAOYSA-N    		 CCc1ccc(s1)C(=O)NCc2cnn(c2)C; CCc1sc(cc1
    )C(=O)NCc2cnn(C)c2    		 5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide
    14332
    B0Z
    CHEMBL3237968
    ZINC000169311033    		 1 C15 H16 F3 N3 O5 InChI=1S/C15H16F3N3O5/c16
    -15(17,18)7-3-1-6(2-4-7)1
    3-19-14(21-20-13)12-11(25
    )10(24)9(23)8(5-22)26-12/
    h1-4,8-12,22-25H,5H2,(H,1
    9,20,21)/t8-,9-,10+,11-,1
    2-/m1/s1;
    DRGPMAPBLAZFLD-RMPHRYRLSA-N    		 c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H](
    [C@@H]([C@H](O3)CO)O)O)O)C(F)(F)F; OC[C@
    H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[n
    H]c(nn2)c3ccc(cc3)C(F)(F)F; c1cc(ccc1c2[
    nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O)C(F)(F)F;
    OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH
    ]c(nn2)c3ccc(cc3)C(F)(F)F    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
    14333
    B10
    CHEMBL451523
    ZINC000039274991    		 1 C33 H39 N5 O5 S InChI=1S/C33H39N5O5S/c1-3
    3(2,3)23-18-29(31(42-4)30
    (19-23)37-44(5,40)41)36-3
    2(39)35-28-13-12-25(26-8-
    6-7-9-27(26)28)22-10-11-2
    4(34-20-22)21-38-14-16-43
    -17-15-38/h6-13,18-20,37H
    ,14-17,21H2,1-5H3,(H2,35,
    36,39);
    KLPFPTSVYVEKOL-UHFFFAOYSA-N    		 O=S(=O)(Nc1cc(cc(c1OC)NC(=O)Nc3c2c(cccc2
    )c(cc3)c4ccc(nc4)CN5CCOCC5)C(C)(C)C)C; C
    C(C)(C)c1cc(c(c(c1)NS(=O)(=O)C)OC)NC(=O)
    Nc2ccc(c3c2cccc3)c4ccc(nc4)CN5CCOCC5; CO
    c1c(NC(=O)Nc2ccc(c3ccc(CN4CCOCC4)nc3)c5c
    cccc25)cc(cc1N[S](C)(=O)=O)C(C)(C)C    		 N-{5-tert-butyl-2-methoxy-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]phenyl}methanesulfonamide
    14334
    B11
    CHEMBL197277
    DB04632
    ZINC000012504443    		 1 C24 H26 F N3 O4 S InChI=1S/C24H26FN3O4S/c25
    -19-8-10-22(11-9-19)32-23
    -6-3-5-21(16-23)27-33(30,
    31)28-14-12-20(13-15-28)2
    6-17-18-4-1-2-7-24(18)29/
    h1-11,16,20,26-27,29H,12-
    15,17H2;
    JHHBGNIRSUTQAS-UHFFFAOYSA-N    		 c1ccc(c(c1)CNC2CCN(CC2)S(=O)(=O)Nc3cccc(
    c3)Oc4ccc(cc4)F)O; O=S(=O)(Nc2cccc(Oc1cc
    c(F)cc1)c2)N4CCC(NCc3ccccc3O)CC4; Oc1ccc
    cc1CNC2CCN(CC2)[S](=O)(=O)Nc3cccc(Oc4ccc
    (F)cc4)c3    		 N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDINE-1-SULFONAMIDE;
    4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE
    14335
    B12    		 400 C62 H89 Co N13 O14 P InChI=1S/C62H90N13O14P.Co
    /c1-29-20-39-40(21-30(29)
    2)75(28-70-39)57-52(84)53
    (41(27-76)87-57)89-90(85,
    86)88-31(3)26-69-49(83)18
    -19-59(8)37(22-46(66)80)5
    6-62(11)61(10,25-48(68)82
    )36(14-17-45(65)79)51(74-
    62)33(5)55-60(9,24-47(67)
    81)34(12-15-43(63)77)38(7
    1-55)23-42-58(6,7)35(13-1
    6-44(64)78)50(72-42)32(4)
    54(59)73-56;/h20-21,23,28
    ,31,34-37,41,52-53,56-57,
    72,76,84H,12-19,22,24-27H
    2,1-11H3,(H2,63,77)(H2,64
    ,78)(H2,65,79)(H2,66,80)(
    H2,67,81)(H2,68,82)(H,69,
    83)(H,85,86);/q;+2/b42-23
    -,50-32-,55-33-;/t31-,34-
    ,35-,36-,37+,41-,52-,53-,
    56-,57+,59-,60+,61+,62+;/
    m1./s1;
    LKVIQTCSMMVGFU-DWSMJLPVSA-N    		 Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(
    O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co
    +2]89[N]5=C4C(=C1[NH]8C(=CC2=[N]9C(=C7C)
    C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)
    C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O; [
    Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N|2[C]
    (C)([CH]8N|3=C(C(=C4[CH](CCC(N)=O)C5(C)C
    )C)[C](C)(CCC(=O)NC[CH](C)O[P](O)(=O)O[C
    H]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(C)c
    (C)cc%10%11)[CH]8CC(N)=O)[C](C)(CC(N)=O)
    [CH]7CCC(N)=O)[C](C)(CC(N)=O)[CH]6CCC(N)
    =O; [Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N
    |2[C@@](C)([C@@H]8N|3=C(C(=C4[C@@H](CCC(
    N)=O)C5(C)C)C)[C@](C)(CCC(=O)NC[C@@H](C)
    O[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]
    9CO)n%10cnc%11cc(C)c(C)cc%10%11)[C@H]8CC
    (N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[
    C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O    		 COBALAMIN
    14336
    B13    		 16 C60 H88 Co N13 O15 P InChI=1S/C60H88N13O15P.Co
    /c1-28(87-89(84,85)88-51-
    39(26-74)86-55(50(51)83)7
    3-27-68-37-20-31(75)10-14
    -38(37)73)25-67-47(82)18-
    19-57(6)35(21-44(64)79)54
    -60(9)59(8,24-46(66)81)34
    (13-17-43(63)78)49(72-60)
    30(3)53-58(7,23-45(65)80)
    32(11-15-41(61)76)36(69-5
    3)22-40-56(4,5)33(12-16-4
    2(62)77)48(70-40)29(2)52(
    57)71-54;/h10,14,20,22,27
    -28,32-35,39-40,49-52,54-
    55,74-75,83H,11-13,15-19,
    21,23-26H2,1-9H3,(H2,61,7
    6)(H2,62,77)(H2,63,78)(H2
    ,64,79)(H2,65,80)(H2,66,8
    1)(H,67,82)(H,84,85);/q-4
    ;+4/b36-22-,48-29-,53-30-
    ;/t28-,32-,33-,34-,35+,39
    -,40+,49-,50-,51-,52+,54-
    ,55+,57-,58+,59+,60+;/m1.
    /s1;
    QJVWXASLTDBQFK-LAYHTZHSSA-N    		 CC1=C2C(C(C3=CC4C(C(C5=C(C6C(C(C7N6[Co](
    N45)(N32)N8C1C(C(C78C)(C)CC(=O)N)CCC(=O)
    N)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)(O)OC9C(
    OC(C9O)n1cnc2c1ccc(c2)O)CO)C)CCC(=O)N)(C
    )C)CCC(=O)N)(C)CC(=O)N; C[CH](CNC(=O)CC[
    C]1(C)[CH](CC(N)=O)[CH]2N3[CH]1C(=C4[CH]
    (CCC(N)=O)C(C)(C)[CH]5C=C6[CH](CCC(N)=O)
    [C](C)(CC(N)=O)C7=C(C)[CH]8[CH](CCC(N)=O
    )[C](C)(CC(N)=O)[C]2(C)N8[Co]3(N45)N67)C
    )O[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n
    %10cnc%11cc(O)ccc%10%11; C[C@H](CNC(=O)C
    C[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3[C@H]1C(
    =C4[C@@H](CCC(N)=O)C(C)(C)[C@@H]5C=C6[C@
    @H](CCC(N)=O)[C@](C)(CC(N)=O)C7=C(C)[C@@
    H]8[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]
    2(C)N8[Co@@]3(N45)N67)C)O[P@](O)(=O)O[C@
    H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11c
    c(O)ccc%10%11; CC1=C2[C@@]([C@@H](C3=CC4
    C([C@@H](C5=C(C6[C@]([C@H]([C@H]7N6[Co](
    N45)(N32)N8C1[C@H]([C@]([C@]78C)(C)CC(=O
    )N)CCC(=O)N)CC(=O)N)(C)CCC(=O)NC[C@@H](C
    )O[P@@](=O)(O)O[C@@H]9[C@H](O[C@@H]([C@@
    H]9O)n1cnc2c1ccc(c2)O)CO)C)CCC(=O)N)(C)C
    )CCC(=O)N)(C)CC(=O)N    		 5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE
    14337
    B14
    CHEMBL447183
    DB07405
    ZINC000001489460    		 2 C19 H16 F2 N6 O InChI=1S/C19H16F2N6O/c20-
    13-3-4-14(21)16-15(13)17(
    23)26-19(25-16)5-7-27(8-6
    -19)18(28)11-1-2-12(9-22)
    24-10-11/h1-4,10,25H,5-8H
    2,(H2,23,26);
    GIZYIOOBBUHOBS-UHFFFAOYSA-N    		 c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N
    3)N)F)F)C#N; NC1=NC2(CCN(CC2)C(=O)c3ccc(
    nc3)C#N)Nc4c(F)ccc(F)c14; N#Cc1ncc(cc1)C
    (=O)N4CCC3(N=C(c2c(c(F)ccc2F)N3)N)CC4    		 1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE;
    AR-C102222
    14338
    B15    		 2 C20 H21 Cu N3 O7 S InChI=1S/C20H23N3O7S.Cu/c
    21-31(29,30)17-7-3-14(4-8
    -17)9-10-22-20(28)16-5-1-
    15(2-6-16)11-23(12-18(24)
    25)13-19(26)27;/h1-8H,9-1
    3H2,(H,22,28)(H,24,25)(H,
    26,27)(H2,21,29,30);/q;+2
    /p-2;
    BUBSRKBUGUALLJ-UHFFFAOYSA-L    		 c1cc(ccc1CCNC(=O)c2ccc(cc2)CN3CC(=O)O[Cu
    ]OC(=O)C3)S(=O)(=O)N; N[S](=O)(=O)c1ccc(
    CCNC(=O)c2ccc(CN3CC(=O)O[Cu]OC(=O)C3)cc2
    )cc1; O=C1O[Cu]OC(=O)CN(C1)Cc3ccc(C(=O)N
    CCc2ccc(cc2)S(=O)(=O)N)cc3    		 [2,2'-({4-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]BENZYL}IMINO)DIACETATO(2-)-KAPPAO]COPPER
    14339
    B16
    ZINC000012502703    		 7 C6 H14 O12 P2 InChI=1S/C6H14O12P2/c7-3-
    2(1-16-19(10,11)12)17-6(5
    (9)4(3)8)18-20(13,14)15/h
    2-9H,1H2,(H2,10,11,12)(H2
    ,13,14,15)/t2-,3-,4+,5-,6
    +/m1/s1;
    RWHOZGRAXYWRNX-DVKNGEFBSA-N    		 O=P(O)(O)OCC1OC(OP(=O)(O)O)C(O)C(O)C1O;
    C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O
    )O; O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH
    ](O[P](O)(O)=O)[CH]1O; C([C@@H]1[C@H]([C
    @@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)OP
    (=O)(O)O; O[C@H]1[C@H](O)[C@@H](CO[P](O)
    (O)=O)O[C@@H](O[P](O)(O)=O)[C@@H]1O    		 1,6-di-O-phosphono-beta-D-glucopyranose;
    1,6-di-O-phosphono-beta-D-glucose;
    1,6-di-O-phosphono-D-glucose;
    1,6-di-O-phosphono-glucose
    14340
    B17    		 2 C17 H23 Cu N3 O9 S InChI=1S/C17H25N3O9S.Cu/c
    18-30(26,27)14-3-1-13(2-4
    -14)17(25)19-5-7-28-9-10-
    29-8-6-20(11-15(21)22)12-
    16(23)24;/h1-4H,5-12H2,(H
    ,19,25)(H,21,22)(H,23,24)
    (H2,18,26,27);/q;+2/p-2;
    NANOCILFNMRPCU-UHFFFAOYSA-L    		 N[S](=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCN2CC
    (=O)O[Cu]OC(=O)C2; c1cc(ccc1C(=O)NCCOCCO
    CCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N; O=C1
    O[Cu]OC(=O)CN(C1)CCOCCOCCNC(=O)c2ccc(cc2
    )S(=O)(=O)N    		 {1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO~13~}COPPER
    14341
    B18
    DB07406
    ZINC000028902330    		 2 C21 H24 N6 O3 S InChI=1S/C21H24N6O3S/c1-1
    1-9-23-20(30)17-16(11)13-
    8-12(4-5-14(13)24-17)18(2
    8)26-21-25-15(10-31-21)19
    (29)22-6-7-27(2)3/h4-5,8,
    10-11,24H,6-7,9H2,1-3H3,(
    H,22,29)(H,23,30)(H,25,26
    ,28)/t11-/m0/s1;
    QWFFPYQWUWLDBV-NSHDSACASA-N    		 C[C@H]1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc
    4nc(cs4)C(=O)NCCN(C)C; O=C(Nc1nc(C(=O)NC
    CN(C)C)cs1)c4ccc3nc2C(=O)NCC(c2c3c4)C; C
    [CH]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4s
    cc(n4)C(=O)NCCN(C)C; CC1CNC(=O)c2c1c3cc(
    ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)NCCN(C)C;
    C[C@H]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc
    4scc(n4)C(=O)NCCN(C)C    		 (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE
    14342
    B19
    CHEMBL283695
    ZINC000013612331    		 1 C12 H22 N2 O7 S InChI=1S/C12H22N2O7S/c1-1
    0(2)18-7-5-17-12(6-14-22(
    13,15)16)9(8(7)19-10)20-1
    1(3,4)21-12/h7-9,14H,5-6H
    2,1-4H3,(H2,13,15,16)/t7-
    ,8-,9+,12+/m1/s1;
    NQRKKQKMTGLNOZ-XBWDGYHZSA-N    		 CC1(OC2COC3(C(C2O1)OC(O3)(C)C)CNS(=O)(=O
    )N)C; CC1(C)O[C@@H]2CO[C@@]3(CN[S](N)(=O
    )=O)OC(C)(C)O[C@H]3[C@@H]2O1; O=S(=O)(N)
    NCC23OCC1OC(OC1C3OC(O2)(C)C)(C)C; CC1(O[
    C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)
    C)CNS(=O)(=O)N)C; CC1(C)O[CH]2CO[C]3(CN[
    S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1    		 N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH-BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}SULFAMIDE
    14343
    B1A
    CHEMBL1543600
    ZINC000000289523    		 3 C14 H14 N2 O InChI=1S/C14H14N2O/c1-11(
    17)15-13-7-9-14(10-8-13)1
    6-12-5-3-2-4-6-12/h2-10,1
    6H,1H3,(H,15,17);
    QAIADKFUCPEVKW-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)Nc2ccccc2; CC(=O)Nc1ccc
    (Nc2ccccc2)cc1    		 ~{N}-(4-phenylazanylphenyl)ethanamide
    14344
    B1B
    CHEMBL2332518
    ZINC000095587041    		 1 C14 H20 Cl N3 O3 InChI=1S/C14H20ClN3O3/c1-
    9(2)7-12(13(19)18-21)17-1
    4(20)16-8-10-5-3-4-6-11(1
    0)15/h3-6,9,12,21H,7-8H2,
    1-2H3,(H,18,19)(H2,16,17,
    20)/t12-/m0/s1;
    GMYGHFKIKOTHED-LBPRGKRZSA-N    		 CC(C)CC(C(=O)NO)NC(=O)NCc1ccccc1Cl; CC(C
    )C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)NO; CC(C
    )C[CH](NC(=O)NCc1ccccc1Cl)C(=O)NO; CC(C)
    C[C@@H](C(=O)NO)NC(=O)NCc1ccccc1Cl    		 (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
    14345
    B1C
    CHEMBL65386
    ZINC000002049222    		 1 C14 H19 N O5 InChI=1S/C14H19NO5/c1-14(
    2,3)20-13(19)15-11(12(17)
    18)8-9-4-6-10(16)7-5-9/h4
    -7,11,16H,8H2,1-3H3,(H,15
    ,19)(H,17,18)/t11-/m0/s1;
    CNBUSIJNWNXLQQ-NSHDSACASA-N    		 CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)
    O; O=C(NC(Cc1ccc(cc1)O)C(O)=O)OC(C)(C)C;
    CC(C)(C)OC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O
    ; CC(C)(C)OC(=O)NC(Cc1ccc(cc1)O)C(=O)O;
    CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=
    O    		 N-(tert-butoxycarbonyl)-L-tyrosine;
    BOC-TYR
    14346
    B1E
    CHEMBL2144069
    ZINC000038226503    		 6 C27 H25 N5 O2 InChI=1S/C27H25N5O2/c1-17
    -8-9-21(31-25(33)18-6-5-7
    -19(12-18)27(2,3)15-28)14
    -24(17)30-20-10-11-23-22(
    13-20)26(34)32(4)16-29-23
    /h5-14,16,30H,1-4H3,(H,31
    ,33);
    ZGBGPEDJXCYQPH-UHFFFAOYSA-N    		 CN1C=Nc2ccc(Nc3cc(NC(=O)c4cccc(c4)C(C)(C
    )C#N)ccc3C)cc2C1=O; N#CC(c1cccc(c1)C(=O)
    Nc2cc(c(cc2)C)Nc3ccc4N=CN(C(=O)c4c3)C)(C
    )C; Cc1ccc(cc1Nc2ccc3c(c2)C(=O)N(C=N3)C)
    NC(=O)c4cccc(c4)C(C)(C)C#N    		 3-(2-cyanopropan-2-yl)-N-{4-methyl-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}benzamide
    14347
    B1F    		 0 C8 H12 B N O2 InChI=1/C8H12BNO2/c10-8(9
    (11)12)6-7-4-2-1-3-5-7/h1
    -5,8,11-12H,6,10H2/t8-/m0
    /s1;
    OAZCLPVPUZOYGA-QMMMGPOBBS    		 B(C(Cc1ccccc1)N)(O)O; N[C@@H](Cc1ccccc1)
    B(O)O; OB(O)C(N)Cc1ccccc1; B([C@H](Cc1cc
    ccc1)N)(O)O; N[CH](Cc1ccccc1)B(O)O    		 PHENYLALANINE BORONIC ACID
    14348
    B1H    		 1 C14 H17 N4 O7 InChI=1S/C14H17N4O7/c19-5
    -8-9(20)10(21)11(22)12(25
    -8)14-15-13(16-17-14)6-1-
    3-7(4-2-6)18(23)24/h1-4,8
    -12,19-22H,5H2,(H,23,24)(
    H,15,16,17)/q+1/t8-,9-,10
    +,11-,12-/m1/s1;
    UCUAXDZFQJPZOC-RMPHRYRLSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O
    )c2[nH]nc(n2)c3ccc(cc3)[N+](O)=O; OC[CH]
    1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]nc(n2)
    c3ccc(cc3)[N+](O)=O; c1cc(ccc1c2nc([nH]n
    2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)
    O)O)O)[N+](=O)O; c1cc(ccc1c2nc([nH]n2)C3
    C(C(C(C(O3)CO)O)O)O)[N+](=O)O    		 (1S)-1,5-anhydro-1-(3-{4-[hydroxy(oxo)azaniumyl]phenyl}-1H-1,2,4-triazol-5-yl)-D-glucitol;
    [4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]phenyl ]-oxidanyl-oxidanylidene-azanium
    14349
    B1I    		 1 C19 H24 F N5 O InChI=1S/C19H24FN5O/c20-1
    5-3-1-5-17(11-15)25-6-2-4
    -16(13-25)23-18-12-19(22-
    14-21-18)24-7-9-26-10-8-2
    4/h1,3,5,11-12,14,16H,2,4
    ,6-10,13H2,(H,21,22,23)/t
    16-/m1/s1;
    JEUVMKMFSZNWAD-MRXNPFEDSA-N    		 c1cc(cc(c1)F)N2CCC[C@H](C2)Nc3cc(ncn3)N4
    CCOCC4; c1cc(cc(c1)F)N2CCCC(C2)Nc3cc(ncn
    3)N4CCOCC4; Fc1cccc(c1)N2CCC[CH](C2)Nc3c
    c(ncn3)N4CCOCC4; Fc1cccc(c1)N1CCCC(C1)Nc
    1cc(ncn1)N1CCOCC1; Fc1cccc(c1)N2CCC[C@H]
    (C2)Nc3cc(ncn3)N4CCOCC4    		 N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine
    14350
    B1J
    CHEMBL1482091
    ZINC000000168973    		 3 C9 H8 Cl N3 O InChI=1S/C9H8ClN3O/c10-7-
    1-3-9(4-2-7)13-5-8(6-14)1
    1-12-13/h1-5,14H,6H2;
    CAHIFLPAMJOAGI-UHFFFAOYSA-N    		 c1cc(ccc1n2cc(nn2)CO)Cl; OCc1cn(nn1)c2cc
    c(Cl)cc2    		 [1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol
    14351
    B1K
    CHEMBL3237970
    ZINC000169311035    		 1 C15 H19 N3 O6 InChI=1S/C15H19N3O6/c1-23
    -8-4-2-7(3-5-8)14-16-15(1
    8-17-14)13-12(22)11(21)10
    (20)9(6-19)24-13/h2-5,9-1
    3,19-22H,6H2,1H3,(H,16,17
    ,18)/t9-,10-,11+,12-,13-/
    m1/s1;
    YPWXLHANNFWVLG-UJPOAAIJSA-N    		 COc1ccc(cc1)c2[nH]nc(n2)C3C(C(C(C(O3)CO)
    O)O)O; COc1ccc(cc1)c2[nH]nc(n2)[C@H]3[C@
    @H]([C@H]([C@@H]([C@H](O3)CO)O)O)O; COc1
    ccc(cc1)c2[nH]nc(n2)[CH]3O[CH](CO)[CH](O
    )[CH](O)[CH]3O; COc1ccc(cc1)c2[nH]nc(n2)
    [C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3
    O    		 (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-methoxyphenyl)-1~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol;
    JLH270
    14352
    B1L
    DB02611
    ZINC000003936634    		 1 C20 H22 N2 O5 InChI=1S/C20H22N2O5/c23-1
    5-7-3-13(4-8-15)19(25)22-
    17-12-21-11-1-2-18(17)27-
    20(26)14-5-9-16(24)10-6-1
    4/h3-10,17-18,21,23-24H,1
    -2,11-12H2,(H,22,25)/t17-
    ,18-/m1/s1;
    FZJQHARRQUNVGZ-QZTJIDSGSA-N    		 Oc1ccc(cc1)C(=O)N[CH]2CNCCC[CH]2OC(=O)c3
    ccc(O)cc3; Oc1ccc(cc1)C(=O)N[C@@H]2CNCCC
    [C@H]2OC(=O)c3ccc(O)cc3; c1cc(ccc1C(=O)N
    C2CNCCCC2OC(=O)c3ccc(cc3)O)O; O=C(OC2CCC
    NCC2NC(=O)c1ccc(O)cc1)c3ccc(O)cc3; c1cc(
    ccc1C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(
    cc3)O)O    		 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-HYDROXYBENZOATE;
    BALANOL ANALOG 1
    14353
    B1M
    DB02667    		 1 C61 H86 Co N13 O15 P InChI=1S/C61H86N13O15P.Co
    /c1-29(88-90(84,85)89-52-
    40(27-75)87-56(51(52)83)7
    4-28-69-38-21-32(86-10)11
    -15-39(38)74)26-68-48(82)
    19-20-58(6)36(22-45(65)79
    )55-61(9)60(8,25-47(67)81
    )35(14-18-44(64)78)50(73-
    61)31(3)54-59(7,24-46(66)
    80)33(12-16-42(62)76)37(7
    0-54)23-41-57(4,5)34(13-1
    7-43(63)77)49(71-41)30(2)
    53(58)72-55;/h11,15,21,23
    ,28-29,33-36,40,51-52,56,
    75,83-84H,12-14,16-20,22,
    24-27H2,1-10H3,(H2,62,76)
    (H2,63,77)(H2,64,78)(H2,6
    5,79)(H2,66,80)(H2,67,81)
    (H,68,82);/q-1;+4/b41-23-
    ,53-30-,54-31-;/t29-,33-,
    34-,35-,36+,40-,51-,52-,5
    6+,58-,59+,60+,61+;/m1./s
    1;
    CJVUSTVYODMZMZ-VSTXFNHGSA-N    		 CC1=C2C(C(C3=[N+]2[Co]45[N+]6=C1C(C(C6=C
    C7=[N+]4C(=C(C8=[N+]5C3(C(C8CCC(=O)N)(C)
    CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)(C)C
    )CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)
    ([OH-])OC9C(OC(C9O)n1cnc2c1ccc(c2)OC)CO;
    COc1ccc2n(cnc2c1)[C@H]3O[C@H](CO)[C@@H]
    (O[P]([OH-])(=O)O[C@H](C)CNC(=O)CC[C@]4(
    C)[C@@H](CC(N)=O)C5=[N@+]6C4=C(C)C7=[N@+
    ]8C(=CC9=[N@@+]%10C(=C(C)C%11=[N@+]([C@]
    5(C)[C@@](C)(CC(N)=O)[C@@H]%11CCC(N)=O)[
    Co]68%10)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=
    O)C(C)(C)[C@@H]7CCC(N)=O)[C@H]3O; COc1cc
    c2n(cnc2c1)[CH]3O[CH](CO)[CH](O[P]([OH-]
    )(=O)O[CH](C)CNC(=O)CC[C]4(C)[CH](CC(N)=
    O)C5=[N+]6C4=C(C)C7=[N+]8C(=CC9=[N+]%10C
    (=C(C)C%11=[N+]([C]5(C)[C](C)(CC(N)=O)[C
    H]%11CCC(N)=O)[Co]68%10)[C](C)(CC(N)=O)[
    CH]9CCC(N)=O)C(C)(C)[CH]7CCC(N)=O)[CH]3O
    ; CC1=C2[C@@]([C@@H](C3=[N+]2[Co]45[N+]6
    =C([C@H](C(C6=C3)(C)C)CCC(=O)N)C(=C7[N+]
    4=C([C@@H]([C@@]7(C)CCC(=O)NC[C@@H](C)OP
    (=O)([OH-])O[C@@H]8[C@H](O[C@@H]([C@@H]8
    O)n9cnc2c9ccc(c2)OC)CO)CC(=O)N)[C@@]2([N
    +]5=C1[C@H]([C@]2(C)CC(=O)N)CCC(=O)N)C)C
    )CCC(=O)N)(C)CC(=O)N    		 CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE;
    FACTOR IIIM
    14354
    B1N
    CHEMBL3237969
    ZINC000169311034    		 1 C14 H17 N3 O6 InChI=1S/C14H17N3O6/c18-5
    -8-9(20)10(21)11(22)12(23
    -8)14-15-13(16-17-14)6-1-
    3-7(19)4-2-6/h1-4,8-12,18
    -22H,5H2,(H,15,16,17)/t8-
    ,9-,10+,11-,12-/m1/s1;
    YFAQQSHHRSTJJB-RMPHRYRLSA-N    		 c1cc(ccc1c2nc([nH]n2)C3C(C(C(C(O3)CO)O)O
    )O)O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C
    @@H]1O)c2[nH]nc(n2)c3ccc(O)cc3; c1cc(ccc
    1c2nc([nH]n2)[C@H]3[C@@H]([C@H]([C@@H]([
    C@H](O3)CO)O)O)O)O; OC[CH]1O[CH]([CH](O)
    [CH](O)[CH]1O)c2[nH]nc(n2)c3ccc(O)cc3    		 (1S)-1,5-anhydro-1-(2,5-dihydroxyphenyl)-D-glucitol;
    (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-1~{H}-1,2,4-triazol-5-yl]oxane-3,4,5-triol
    14355
    B1O
    CHEMBL4740359    		 1 C23 H20 F N3 O4 InChI=1S/C23H20FN3O4/c1-1
    3-7-9-18(14(2)25-13)31-19
    -10-8-17-22(21(19)24)27(3
    )20(26-17)12-30-16-6-4-5-
    15(11-16)23(28)29/h4-11H,
    12H2,1-3H3,(H,28,29);
    GHTWTHJHQYRTGW-UHFFFAOYSA-N    		 Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)
    nc4C)c(F)c13; Cc1ccc(c(n1)C)Oc2ccc3c(c2F
    )n(c(n3)COc4cccc(c4)C(=O)O)C    		 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
    14356
    B1P    		 0 C5 H11 O7 P InChI=1/C5H11O7P/c6-3-1-5
    (7)12-4(3)2-11-13(8,9)10/
    h3-7H,1-2H2,(H2,8,9,10)/t
    3-,4+,5+/m0/s1/f/h8-9H;
    KKZFLSZAWCYPOC-JGQNVVOSDV    		 O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1; O=P
    (OCC1OC(O)CC1O)(O)O; C1C(C(OC1O)COP(=O)(
    O)O)O; C1[C@@H]([C@H](O[C@H]1O)COP(=O)(O
    )O)O; O[C@H]1C[C@H](O)[C@@H](CO[P](O)(O)
    =O)O1    		 2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSE;
    ABASIC DEOXYRIBOSE
    14357
    B1Q
    CHEMBL591118
    DB12268
    ZINC000038358483    		 2 C20 H28 F N3 O3 InChI=1S/C20H28FN3O3/c1-2
    6-18-6-13-3-4-23-11-17(24
    -10-12(9-21)5-20(24)25)15
    (22)8-16(23)14(13)7-19(18
    )27-2/h6-7,12,15-17H,3-5,
    8-11,22H2,1-2H3/t12-,15+,
    16+,17+/m1/s1;
    GUYMHFIHHOEFOA-ZCPGHIKRSA-N    		 COc1cc2c(cc1OC)C3CC(C(CN3CC2)N4CC(CC4=O)
    CF)N; COc1cc2c(cc1OC)[C@@H]3C[C@@H]([C@H
    ](C[N@]3CC2)N4C[C@H](CC4=O)CF)N; COc1cc2
    CCN3C[CH]([CH](N)C[CH]3c2cc1OC)N4C[CH](C
    F)CC4=O; COc1cc2CCN3C[C@@H]([C@@H](N)C[C
    @H]3c2cc1OC)N4C[C@@H](CF)CC4=O    		 (4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one
    14358
    B1R    		 1 C20 H16 N2 O2 Ru S InChI=1S/C15H15N2O2S.C5H.
    Ru/c18-12(10-5-1-2-6-10)7
    -3-4-8-13-14-11(9-20-13)1
    6-15(19)17-14;1-2-4-5-3-1
    ;/h11,13-14H,3-4,7-9H2,(H
    2,16,17,19);1H;/t11-,13-,
    14-;;/m0../s1;
    AKXPPZSWSDFJHM-SLGHVJFOSA-N    		 C1C2C(C(S1)CCCCC(=O)C34C5=C6[Ru]5378913(
    C6=C74)C4C8=C9C1=C34)NC(=O)N2; [Ru]|1|2|
    3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5
    C|6(C|7=C|8%10)C(=O)CCCC[CH]%11SC[CH]%12
    NC(=O)N[CH]%11%12; O=C1NC2C(SCC2N1)CCCCC
    (=O)C3%10C%12=C%11C6=C3[Ru]4564789%10C5=
    C4C9C8=C57; C1[C@H]2[C@@H]([C@@H](S1)CCC
    CC(=O)C34C5=C6[Ru]5378913(C6=C74)C4C8=C9
    C1=C34)NC(=O)N2; [Ru]|1|2|3|4|5|6|7|8(|C
    9C|1=C|2C|3=C|49)|C%10=C|5C|6(C|7=C|8%10
    )C(=O)CCCC[C@@H]%11SC[C@@H]%12NC(=O)N[C@
    H]%11%12    		 [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}cyclopentadienyl]ruthenium;
    biotinylruthenocene
    14359
    B1S
    ZINC000095595103    		 11 C21 H31 N3 O8 S InChI=1S/C21H31N3O8S/c1-1
    3(2)10-16(24-21(28)32-12-
    14-6-4-3-5-7-14)19(26)23-
    17(20(27)33(29,30)31)11-1
    5-8-9-22-18(15)25/h3-7,13
    ,15-17,20,27H,8-12H2,1-2H
    3,(H,22,25)(H,23,26)(H,24
    ,28)(H,29,30,31)/t15-,16-
    ,17-,20+/m0/s1;
    BSPZFJDYQHDZNR-OGNFBWPZSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=
    O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2; CC(C)
    C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C
    @@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O; CC(C)
    C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2
    CCNC2=O)[CH](O)[S](O)(=O)=O; C(c1ccccc1)
    OC(=O)NC(C(=O)NC(C(S(=O)(=O)O)O)CC2CCNC2
    =O)CC(C)C; CC(C)CC(C(=O)NC(CC1CCNC1=O)C(
    O)S(=O)(=O)O)NC(=O)OCc2ccccc2    		 (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    14360
    B1T
    CHEMBL290106
    DB04813
    ZINC000000608213    		 9 C12 H6 Cl4 O2 S InChI=1S/C12H6Cl4O2S/c13-
    5-1-7(15)11(17)9(3-5)19-1
    0-4-6(14)2-8(16)12(10)18/
    h1-4,17-18H;
    JFIOVJDNOJYLKP-UHFFFAOYSA-N    		 c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl; C
    lc2cc(Cl)cc(Sc1cc(Cl)cc(Cl)c1O)c2O; Oc1c
    (Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O    		 2,2'-sulfanediylbis(4,6-dichlorophenol)
    14361
    B1U
    CHEMBL609979
    ZINC000028865770    		 2 C17 H17 N7 O9 S InChI=1S/C17H17N7O9S/c18-
    14-11-15(20-6-19-14)23(7-
    21-11)17-13(26)12(25)10(3
    3-17)5-32-34(30,31)22-16(
    27)8-3-1-2-4-9(8)24(28)29
    /h1-4,6-7,10,12-13,17,25-
    26H,5H2,(H,22,27)(H2,18,1
    9,20)/t10-,12-,13-,17-/m1
    /s1;
    OCXRXKRXIAIGOE-CNEMSGBDSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(
    =O)NC(=O)c4ccccc4[N+]([O-])=O)[C@@H](O)[
    C@H]3O; c1ccc(c(c1)C(=O)NS(=O)(=O)OCC2C(
    C(C(O2)n3cnc4c3ncnc4N)O)O)[N+](=O)[O-];
    Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)
    NC(=O)c4ccccc4[N+]([O-])=O)[CH](O)[CH]3O
    ; [O-][N+](c1c(cccc1)C(NS(OCC2OC(C(C2O)O
    )n3cnc4c3ncnc4N)(=O)=O)=O)=O; c1ccc(c(c1
    )C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@
    @H](O2)n3cnc4c3ncnc4N)O)O)[N+](=O)[O-]    		 5'-O-[(2-nitrobenzene-1-carbonyl)sulfamoyl]adenosine
    14362
    B1V
    CHEMBL360376
    DB03009    		 1 C12 H14 F3 N3 O2 S InChI=1S/C12H14F3N3O2S/c1
    3-12(14,15)8-6-9(19)17-11
    (16-8)21-7-10(20)18-4-2-1
    -3-5-18/h6H,1-5,7H2,(H,16
    ,17,19);
    UDBHGUOSOKOIAX-UHFFFAOYSA-N    		 c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F; Oc
    1cc(nc(SCC(=O)N2CCCCC2)n1)C(F)(F)F; O=C(
    N1CCCCC1)CSc2nc(cc(O)n2)C(F)(F)F    		 2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)SULFANYL]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4-OL;
    2-[(2-OXO-2-PIPERIDIN-1-YLETHYL)THIO]-6-(TRIFLUOROMETHYL)PYRIMIDIN-4(1H)-ONE
    14363
    B1W
    CHEMBL3237972
    ZINC000169311037    		 1 C14 H18 N4 O5 InChI=1S/C14H18N4O5/c15-7
    -3-1-6(2-4-7)13-16-14(18-
    17-13)12-11(22)10(21)9(20
    )8(5-19)23-12/h1-4,8-12,1
    9-22H,5,15H2,(H,16,17,18)
    /t8-,9-,10+,11-,12-/m1/s1;
    NDNZXPQRERAKKG-RMPHRYRLSA-N    		 Nc1ccc(cc1)c2[nH]c(nn2)[CH]3O[CH](CO)[CH
    ](O)[CH](O)[CH]3O; c1cc(ccc1c2[nH]c(nn2)
    [C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)
    O)O)N; c1cc(ccc1c2[nH]c(nn2)C3C(C(C(C(O3
    )CO)O)O)O)N; Nc1ccc(cc1)c2[nH]c(nn2)[C@@
    H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O    		 (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(4-aminophenyl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
    14364
    B1X    		 2 C18 H17 N7 O7 S InChI=1S/C18H17N7O7S/c19-
    5-9-2-1-3-10(4-9)17(28)24
    -33(29,30)31-6-11-13(26)1
    4(27)18(32-11)25-8-23-12-
    15(20)21-7-22-16(12)25/h1
    -4,7-8,11,13-14,18,26-27H
    ,6H2,(H,24,28)(H2,20,21,2
    2)/t11-,13-,14-,18-/m1/s1;
    MLNMSDSFICXLTI-XWXWGSFUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(
    =O)NC(=O)c4cccc(c4)C#N)[C@@H](O)[C@H]3O;
    c1cc(cc(c1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)
    n3cnc4c3ncnc4N)O)O)C#N; Nc1ncnc2n(cnc12)
    [CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccc(c4)
    C#N)[CH](O)[CH]3O; c21n(cnc1c(ncn2)N)C4O
    C(COS(NC(c3cc(C#N)ccc3)=O)(=O)=O)C(C4O)O
    ; c1cc(cc(c1)C(=O)NS(=O)(=O)OC[C@@H]2[C@
    H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C#
    N    		 5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine
    14365
    B1Y    		 0 C7 H14 N2 O5 S InChI=1S/C7H14N2O5S/c8-5(
    7(11)15(12,13)14)3-4-1-2-
    9-6(4)10/h4-5,7,11H,1-3,8
    H2,(H,9,10)(H,12,13,14)/t
    4-,5-,7+/m0/s1;
    XADNOHUHGUXHMN-KZLJYQGOSA-N    		 C1CNC(=O)[C@@H]1C[C@@H]([C@H](O)S(=O)(=O
    )O)N; N[CH](C[CH]1CCNC1=O)[CH](O)[S](O)(
    =O)=O; N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)[
    S](O)(=O)=O; C1CNC(=O)C1CC(C(O)S(=O)(=O)
    O)N; NC(C(S(=O)(=O)O)O)CC1CCNC1=O    		 (1R,2S)-2-amino-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    14366
    B1Z    		 2 C72 H101 Co N18 O17 P InChI=1S/C62H90N13O14P.C1
    0H12N5O3.Co/c1-29-20-39-4
    0(21-30(29)2)75(28-70-39)
    57-52(84)53(41(27-76)87-5
    7)89-90(85,86)88-31(3)26-
    69-49(83)18-19-59(8)37(22
    -46(66)80)56-62(11)61(10,
    25-48(68)82)36(14-17-45(6
    5)79)51(74-62)33(5)55-60(
    9,24-47(67)81)34(12-15-43
    (63)77)38(71-55)23-42-58(
    6,7)35(13-16-44(64)78)50(
    72-42)32(4)54(59)73-56;1-
    4-6(16)7(17)10(18-4)15-3-
    14-5-8(11)12-2-13-9(5)15;
    /h20-21,23,28,31,34-37,41
    ,52-53,56-57,76,84H,12-19
    ,22,24-27H2,1-11H3,(H15,6
    3,64,65,66,67,68,69,71,72
    ,73,74,77,78,79,80,81,82,
    83,85,86);2-4,6-7,10,16-1
    7H,1H2,(H2,11,12,13);/q;;
    +1/p-1/t31-,34-,35-,36-,3
    7+,41-,52-,53-,56-,57+,59
    -,60+,61+,62+;4-,6-,7-,10
    -;/m11./s1;
    NAGDYSDXWHSJMC-OUCXYWSSSA-M    		 Cc1cc2c(cc1C)N3C=[N]2[Co]456([N]7=C8C(=C
    9[N]4=C(C=C1[N]5=C(C(=C2N6C(C7C(C8(CCC(=
    O)NCC(OP(=O)(OC4C(OC3C4O)CO)O)C)C)CC(=O)
    N)(C(C2CCC(=O)N)(C)CC(=O)N)C)C)C(C1CCC(=
    O)N)(C)CC(=O)N)C(C9CCC(=O)N)(C)C)C)CC1C(
    C(C(O1)n1cnc2c1ncnc2N)O)O; C[C@@H]1CNC(=
    O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N|4=C2C
    (=C5N|6=C(C=C7N|8=C(C(=C9[C@@H](CCC(N)=O
    )[C@](C)(CC(N)=O)[C@@]3(C)[N@@]9[Co]|4|6
    |8(C[C@H]%10O[C@H]([C@H](O)[C@@H]%10O)n%
    11cnc%12c(N)ncnc%11%12)|n%13cn([C@H]%14O
    [C@H](CO)[C@@H](O[P](O)(=O)O1)[C@H]%14O)
    c%15cc(C)c(C)cc%13%15)C)[C@@](C)(CC(N)=O
    )[C@@H]7CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O)
    C; C[CH]1CNC(=O)CC[C]2(C)[CH](CC(N)=O)[C
    H]3N|4=C2C(=C5N|6=C(C=C7N|8=C(C(=C9[CH](
    CCC(N)=O)[C](C)(CC(N)=O)[C]3(C)[N]9[Co]|
    4|6|8(C[CH]%10O[CH]([CH](O)[CH]%10O)n%11
    cnc%12c(N)ncnc%11%12)|n%13cn([CH]%14O[CH
    ](CO)[CH](O[P](O)(=O)O1)[CH]%14O)c%15cc(
    C)c(C)cc%13%15)C)[C](C)(CC(N)=O)[CH]7CCC
    (N)=O)C(C)(C)[CH]5CCC(N)=O)C    		 Adenosylcobalamin;
    Cobamamide
    14367
    B2
    ZINC000058583345    		 3 C12 H10 F N3 S InChI=1S/C12H10FN3S/c13-7
    -3-1-4-8-10(7)11(14)16-12
    (15-8)9-5-2-6-17-9/h1-6,1
    2,15H,(H2,14,16)/t12-/m1/
    s1;
    OGKZGPSVQKXXOY-GFCCVEGCSA-N    		 NC1=N[CH](Nc2cccc(F)c12)c3sccc3; NC1=N[C
    @@H](Nc2cccc(F)c12)c3sccc3; Fc3c1c(NC(N=
    C1N)c2sccc2)ccc3; c1cc2c(c(c1)F)C(=NC(N2
    )c3cccs3)N; c1cc2c(c(c1)F)C(=N[C@@H](N2)
    c3cccs3)N    		 (2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMINE
    14368
    B20    		 4 C4 H6 B N InChI=1S/C4H6BN/c1-2-4-6-
    5-3-1/h1-6H;
    OGZZEGWWYQKMSO-UHFFFAOYSA-N    		 B1NC=CC=C1; B1C=CC=CN1 1,2-dihydro-1,2-azaborinine;
    1,2-DIHYDRO-1,2-AZABORINE
    14369
    B21
    CHEMBL372832
    DB07407
    ZINC000000265874    		 2 C12 H10 O4 InChI=1S/C12H10O4/c1-15-9
    -5-3-2-4-8(9)10-6-7-11(16
    -10)12(13)14/h2-7H,1H3,(H
    ,13,14);
    CHWVDGYLKPLBES-UHFFFAOYSA-N    		 COc1ccccc1c2oc(cc2)C(O)=O; COc1ccccc1c2c
    cc(o2)C(=O)O; O=C(O)c2oc(c1c(OC)cccc1)cc
    2    		 5-(2-METHOXYPHENYL)-2-FUROIC ACID
    14370
    B22    		 2 C21 H22 Cu N4 O8 S InChI=1S/C21H24N4O8S.Cu/c
    22-34(32,33)17-6-4-14(5-7
    -17)8-9-23-21(31)15-2-1-3
    -16(10-15)24-18(26)11-25(
    12-19(27)28)13-20(29)30;/
    h1-7,10H,8-9,11-13H2,(H,2
    3,31)(H,24,26)(H,27,28)(H
    ,29,30)(H2,22,32,33);/q;+
    2/p-2;
    BFNCODDGGUDYNJ-UHFFFAOYSA-L    		 c1cc(cc(c1)NC(=O)CN2CC(=O)O[Cu]OC(=O)C2)
    C(=O)NCCc3ccc(cc3)S(=O)(=O)N; O=C1O[Cu]O
    C(=O)CN(C1)CC(=O)Nc3cc(C(=O)NCCc2ccc(cc2
    )S(=O)(=O)N)ccc3; N[S](=O)(=O)c1ccc(CCNC
    (=O)c2cccc(NC(=O)CN3CC(=O)O[Cu]OC(=O)C3)
    c2)cc1    		 [2,2'-{[2-({3-[({2-[4-(AMINOSULFONYL)PHENYL]ETHYL}AMINO)CARBONYL]PHENYL}AMINO)-2-OXOETHYL]IMINO}DIACETATO(2-)-KAPPAO]COPPER
    14371
    B23
    CHEMBL425386
    DB07408
    ZINC000000155127    		 1 C11 H7 N O5 InChI=1S/C11H7NO5/c13-11(
    14)10-6-5-9(17-10)7-3-1-2
    -4-8(7)12(15)16/h1-6H,(H,
    13,14);
    XUFDYUSOQQYQRL-UHFFFAOYSA-N    		 O=C(O)c2oc(c1c([N+]([O-])=O)cccc1)cc2; c
    1ccc(c(c1)c2ccc(o2)C(=O)O)[N+](=O)[O-];
    OC(=O)c1oc(cc1)c2ccccc2[N+]([O-])=O    		 5-(2-NITROPHENYL)-2-FUROIC ACID
    14372
    B24
    ZINC000198032079    		 1 C6 H10 B N InChI=1S/C6H10BN/c1-2-8-6
    -4-3-5-7-8/h3-7H,2H2,1H3;
    CXNLOBXKEIGPFX-UHFFFAOYSA-N    		 B1C=CC=CN1CC; CCN1BC=CC=C1 1-ethyl-1,2-dihydro-1,2-azaborinine;
    1-ETHYL-2-HYDRO-1,2-AZABORINE
    14373
    B25
    ZINC000066167001    		 1 C9 H8 N4 O2 InChI=1S/C9H8N4O2/c10-9(1
    1)8-4-5-3-6(13(14)15)1-2-
    7(5)12-8/h1-4,12H,(H3,10,
    11);
    ZFLOQYGDSBVASK-UHFFFAOYSA-N    		 [H]/N=C(/c1cc2cc(ccc2[nH]1)[N+](=O)[O-])
    \N; [O-][N+](=O)c1cc2c(cc1)nc(c2)C(=[N@H
    ])N; c1cc2c(cc1[N+](=O)[O-])cc([nH]2)C(=
    N)N; NC(=N)c1[nH]c2ccc(cc2c1)[N+]([O-])=
    O    		 5-nitro-1H-indole-2-carboximidamide;
    5-nitro-1H-indole-2-amidine
    14374
    B26    		 1 C42 H45 Br F2 I N6 O11 P InChI=1S/C42H45BrF2IN6O11
    P/c1-23-17-27(11-14-30(23
    )43)39(57)51-32(18-24-8-1
    2-28(13-9-24)42(44,45)64(
    60,61)62)41(59)50-31(7-4-
    16-48-38(56)26-5-3-6-29(4
    6)21-26)40(58)52-33(37(47
    )55)22-49-36(54)20-25-10-
    15-34(53)35(19-25)63-2/h3
    ,5-6,8-15,17,19,21,31-33,
    53H,4,7,16,18,20,22H2,1-2
    H3,(H2,47,55)(H,48,56)(H,
    49,54)(H,50,59)(H,51,57)(
    H,52,58)(H2,60,61,62)/t31
    -,32-,33+/m0/s1;
    UUBNUVGMYMXEBE-XFCANUNOSA-N    		 Cc1cc(ccc1Br)C(=O)NC(Cc2ccc(cc2)C(F)(F)P
    (=O)(O)O)C(=O)NC(CCCNC(=O)c3cccc(c3)I)C(
    =O)NC(CNC(=O)Cc4ccc(c(c4)OC)O)C(=O)N; CO
    c1cc(CC(=O)NC[CH](NC(=O)[CH](CCCNC(=O)c2
    cccc(I)c2)NC(=O)[CH](Cc3ccc(cc3)C(F)(F)[
    P](O)(O)=O)NC(=O)c4ccc(Br)c(C)c4)C(N)=O)
    ccc1O; COc1cc(CC(=O)NC[C@@H](NC(=O)[C@H]
    (CCCNC(=O)c2cccc(I)c2)NC(=O)[C@H](Cc3ccc
    (cc3)C(F)(F)[P](O)(O)=O)NC(=O)c4ccc(Br)c
    (C)c4)C(N)=O)ccc1O; Brc4ccc(C(=O)NC(C(=O
    )NC(C(=O)NC(C(=O)N)CNC(=O)Cc1ccc(O)c(OC)
    c1)CCCNC(=O)c2cccc(I)c2)Cc3ccc(cc3)C(F)(
    F)P(=O)(O)O)cc4C; Cc1cc(ccc1Br)C(=O)N[C@
    @H](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N[C
    @@H](CCCNC(=O)c3cccc(c3)I)C(=O)N[C@H](CN
    C(=O)Cc4ccc(c(c4)OC)O)C(=O)N    		 N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide
    14375
    B27
    ZINC000058631786    		 0 C4 H11 N O S InChI=1S/C4H11NOS/c1-3(6)
    4(5)2-7/h3-4,6-7H,2,5H2,1
    H3/t3-,4-/m1/s1;
    LXDJRZZMWYIUAR-QWWZWVQMSA-N    		 CC(C(CS)N)O; C[C@H]([C@@H](CS)N)O; C[C@@
    H](O)[C@H](N)CS; C[CH](O)[CH](N)CS; OC(C
    )C(N)CS    		 (2R,3S) 3-amino-4-mercapto-2-butanol;
    (2R,3S)-3-amino-4-sulfanylbutan-2-ol
    14376
    B28
    CHEMBL262616
    DB07409    		 3 C20 H20 O7 P2 InChI=1S/C20H20O7P2/c21-2
    0(28(22,23)24,29(25,26)27
    )14-15-5-4-8-19(13-15)18-
    11-9-17(10-12-18)16-6-2-1
    -3-7-16/h1-13,21H,14H2,(H
    2,22,23,24)(H2,25,26,27);
    MPBUFKZCEBTBSK-UHFFFAOYSA-N    		 OC(Cc1cccc(c1)c2ccc(cc2)c3ccccc3)([P](O)
    (O)=O)[P](O)(O)=O; O=P(O)(O)C(O)(P(=O)(O
    )O)Cc1cccc(c1)c3ccc(c2ccccc2)cc3; c1ccc(
    cc1)c2ccc(cc2)c3cccc(c3)CC(O)(P(=O)(O)O)
    P(=O)(O)O    		 (1-HYDROXY-1-PHOSPHONO-2-[1,1';
    4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID;
    [1-HYDROXY-2-(1,1':4',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
    14377
    B29
    CHEMBL411274
    DB07410
    ZINC000016051958    		 16 C20 H18 O8 P2 InChI=1S/C20H18O8P2/c21-2
    0(29(22,23)24,30(25,26)27
    )12-13-5-3-6-14(11-13)15-
    8-4-9-17-16-7-1-2-10-18(1
    6)28-19(15)17/h1-11,21H,1
    2H2,(H2,22,23,24)(H2,25,2
    6,27);
    BYVXAUZOTGITQZ-UHFFFAOYSA-N    		 OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([P](O
    )(O)=O)[P](O)(O)=O; O=P(O)(O)C(O)(P(=O)(
    O)O)Cc4cccc(c2cccc1c3c(oc12)cccc3)c4; c1
    ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(O)(P(=
    O)(O)O)P(=O)(O)O    		 [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID;
    [2-(3-DIBENZO[B,D]FURAN-4-YLPHENYL)-1-HYDROXYETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
    14378
    B2A    		 3 C2 H8 B N O2 InChI=1S/C2H8BNO2/c1-2(4)
    3(5)6/h2,5-6H,4H2,1H3/t2-
    /m0/s1;
    MEJXSZPJYPOEIL-REOHCLBHSA-N    		 C[CH](N)B(O)O; OB(O)C(N)C; B([C@H](C)N)(
    O)O; B(C(C)N)(O)O; C[C@H](N)B(O)O    		 ALANINE BORONIC ACID
    14379
    B2B
    ZINC000098208689    		 1 C34 H54 O12 InChI=1S/C34H54O12/c1-8-2
    5(13-15-30(39)40)11-9-10-
    19(2)16-20(3)12-14-26(35)
    22(5)28(37)17-27(36)21(4)
    24(7)46-31(41)18-29(38)32
    (34(44)45)23(6)33(42)43/h
    11,13,15,19-22,24,26-27,2
    9,35-36,38H,8-10,12,14,16
    -18H2,1-7H3,(H,39,40)(H,4
    2,43)(H,44,45)/b15-13+,25
    -11+,32-23-/t19-,20-,21+,
    22-,24+,26-,27+,29+/m0/s1;
    AJNPGMLYFPAQEA-YYTMOYMQSA-N    		 CC/C(=C\CC[C@H](C)C[C@@H](C)CC[C@@H]([C@
    H](C)C(=O)C[C@H]([C@H](C)[C@@H](C)OC(=O)
    C[C@H](/C(=C(\C)/C(=O)O)/C(=O)O)O)O)O)/C
    =C/C(=O)O; CCC(=C\CC[C@H](C)C[C@@H](C)CC
    [C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[
    C@@H](C)OC(=O)C[C@@H](O)C(/C(O)=O)=C(C)/
    C(O)=O)/C=C/C(O)=O; CCC(=CCCC(C)CC(C)CCC
    (C(C)C(=O)CC(C(C)C(C)OC(=O)CC(C(=C(C)C(=
    O)O)C(=O)O)O)O)O)C=CC(=O)O; CCC(=CCC[CH]
    (C)C[CH](C)CC[CH](O)[CH](C)C(=O)C[CH](O)
    [CH](C)[CH](C)OC(=O)C[CH](O)C(C(O)=O)=C(
    C)C(O)=O)C=CC(O)=O; O=C(OC(C)C(C)C(O)CC(
    =O)C(C)C(O)CCC(C)CC(C)CC\C=C(\C=C\C(=O)O
    )CC)CC(O)C(=C(\C(=O)O)C)\C(=O)O    		 (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-carboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-oxooctade ca-15,17-dien-1-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid;
    tautomycetin analogue TTNB1B
    14380
    B2C    		 0 C15 H16 Br N3 O5 InChI=1S/C15H16BrN3O5/c1-
    7(20)13(17)14-18-10(15(24
    )19(14)6-12(22)23)5-8-2-3
    -11(21)9(16)4-8/h2-5,7,13
    ,20-21H,6,17H2,1H3,(H,22,
    23)/b10-5-/t7-,13+/m1/s1;
    AVGRXPRYNFNBBQ-QHUHAOFSSA-N    		 CC(C(C1=NC(=Cc2ccc(c(c2)Br)O)C(=O)N1CC(=
    O)O)N)O; C[C@@H](O)[C@H](N)C1=NC(=C\c2cc
    c(O)c(Br)c2)/C(=O)N1CC(O)=O; C[CH](O)[CH
    ](N)C1=NC(=Cc2ccc(O)c(Br)c2)C(=O)N1CC(O)
    =O; C(O)(C)C(C2=NC(=[C@H]c1cc(Br)c(cc1)O
    )C(N2CC(O)=O)=O)N; C[C@H]([C@@H](C1=N/C(
    =C\c2ccc(c(c2)Br)O)/C(=O)N1CC(=O)O)N)O    		 {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
    14381
    B2D
    CHEMBL566875
    ZINC000045245260    		 1 C21 H17 N7 O InChI=1S/C21H17N7O/c1-29-
    15-11-18-21(24-12-15)17(9
    -10-22-18)23-13-20-26-25-
    19-8-7-16(27-28(19)20)14-
    5-3-2-4-6-14/h2-12H,13H2,
    1H3,(H,22,23);
    GZLYPLRRKZCYLV-UHFFFAOYSA-N    		 COc1cc2c(c(ccn2)NCc3nnc4n3nc(cc4)c5ccccc
    5)nc1; n1nc4ccc(nn4c1CNc2c3ncc(OC)cc3ncc
    2)c5ccccc5; COc1cnc2c(NCc3nnc4ccc(nn34)c
    5ccccc5)ccnc2c1    		 7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
    14382
    B2E    		 1 C9 H11 N3 O6 InChI=1S/C9H11N3O6/c1-11-
    7(16)5(6(15)10-3-4(13)14)
    8(17)12(2)9(11)18/h16H,3H
    2,1-2H3,(H,10,15)(H,13,14
    );
    FFGCBWXERBBRBA-UHFFFAOYSA-N    		 CN1C(=C(C(=O)NCC(O)=O)C(=O)N(C)C1=O)O; C
    N1C(=C(C(=O)N(C1=O)C)C(=O)NCC(=O)O)O    		 (6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)glycine
    14383
    B2F
    DB07411    		 0 C8 H12 B N O2 InChI=1S/C8H12BNO2/c10-8(
    9(11)12)6-7-4-2-1-3-5-7/h
    1-5,8,11-12H,6,10H2/t8-/m
    0/s1;
    OAZCLPVPUZOYGA-QMMMGPOBSA-N    		 B(C(Cc1ccccc1)N)(O)O; N[C@@H](Cc1ccccc1)
    B(O)O; OB(O)C(N)Cc1ccccc1; B([C@H](Cc1cc
    ccc1)N)(O)O; N[CH](Cc1ccccc1)B(O)O    		 PHENYLALANINE BORONIC ACID
    14384
    B2G    		 0 C12 H22 O11 InChI=1S/C12H22O11/c13-1-
    3-5(15)6(16)9(19)12(22-3)
    23-10-4(2-14)21-11(20)8(1
    8)7(10)17/h3-20H,1-2H2/t3
    -,4-,5+,6+,7-,8-,9-,10+,1
    1-,12+/m1/s1;
    GUBGYTABKSRVRQ-WWZHPTPQSA-N    		 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)O)O; OC[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]1O; O(C1C(OC(O)C(O)C1O)CO)C2
    OC(C(O)C(O)C2O)CO; C(C1C(C(C(C(O1)OC2C(O
    C(C(C2O)O)O)CO)O)O)O)O; OC[CH]1O[CH](O[C
    H]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)
    [CH](O)[CH]1O    		 GALACTOBIOSE;
    BETA-1,4-GALACTOBIOSIDE
    14385
    B2H    		 0 C17 H20 N4 O4 InChI=1S/C17H20N4O4/c1-9(
    22)15(18)16-20-13(17(25)2
    1(16)8-14(23)24)6-10-7-19
    -12-5-3-2-4-11(10)12/h2-5
    ,7,9,15,19,22,25H,6,8,18H
    2,1H3,(H,23,24)/t9-,15+/m
    1/s1;
    ODPWJQMFRLIQAJ-PSLIRLAXSA-N    		 C[C@H]([C@@H](c1nc(c(n1CC(=O)O)O)Cc2c[nH
    ]c3c2cccc3)N)O; CC(C(c1nc(c(n1CC(=O)O)O)
    Cc2c[nH]c3c2cccc3)N)O; C[CH](O)[CH](N)c1
    nc(Cc2c[nH]c3ccccc23)c(O)n1CC(O)=O; C[C@
    @H](O)[C@H](N)c1nc(Cc2c[nH]c3ccccc23)c(O
    )n1CC(O)=O    		 Chromophore (Thr, Trp, Gly)
    14386
    B2I
    ZINC000195841932    		 0 C5 H14 B N O2 InChI=1S/C5H14BNO2/c1-3-4
    (2)5(7)6(8)9/h4-5,8-9H,3,
    7H2,1-2H3/t4-,5+/m1/s1;
    LCXREPGPURBYPC-UHNVWZDZSA-N    		 B(C(C(C)CC)N)(O)O; CC[C@@H](C)[C@H](N)B(
    O)O; B([C@H]([C@H](C)CC)N)(O)O; CC[CH](C
    )[CH](N)B(O)O; OB(O)C(N)C(C)CC    		 ISOLEUCINE BORONIC ACID
    14387
    B2J
    CHEMBL1834390
    ZINC000000076663    		 3 C6 H10 N4 S InChI=1S/C6H10N4S/c1-3-11
    -6-9-4(2)8-5(7)10-6/h3H2,
    1-2H3,(H2,7,8,9,10);
    PJQMCVIFTDRXNT-UHFFFAOYSA-N    		 S(c1nc(nc(n1)N)C)CC; CCSc1nc(nc(n1)N)C;
    CCSc1nc(C)nc(N)n1    		 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine
    14388
    B2K
    CHEMBL1834091
    ZINC000002562056    		 1 C12 H13 N3 O2 S InChI=1S/C12H13N3O2S/c1-8
    -3-5-10(6-4-8)18(16,17)11
    -7-9(2)14-12(13)15-11/h3-
    7H,1-2H3,(H2,13,14,15);
    XUOYIZBDMDPDEJ-UHFFFAOYSA-N    		 O=S(=O)(c1nc(nc(c1)C)N)c2ccc(cc2)C; Cc1c
    cc(cc1)[S](=O)(=O)c2cc(C)nc(N)n2; Cc1ccc
    (cc1)S(=O)(=O)c2cc(nc(n2)N)C    		 4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine
    14389
    B2L
    CHEMBL1834093
    ZINC000072126940    		 1 C17 H15 N3 O InChI=1S/C17H15N3O/c1-10-
    7-15(20-17(18)19-10)13-6-
    5-12-9-21-8-11-3-2-4-14(1
    3)16(11)12/h2-7H,8-9H2,1H
    3,(H2,18,19,20);
    RUGFWNOTXBMCJB-UHFFFAOYSA-N    		 n1c(cc(nc1N)c2ccc4c3c2cccc3COC4)C; Cc1cc
    (nc(n1)N)c2ccc3c4c2cccc4COC3; Cc1cc(nc(N
    )n1)c2ccc3COCc4cccc2c34    		 4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine
    14390
    B2M
    ZINC000058632004    		 12 C18 H12 Br Cl2 N3 O2 InChI=1S/C18H12BrCl2N3O2/
    c1-9-4-14(13-6-11(19)2-3-
    16(13)23-9)18(26)24-22-8-
    10-5-12(20)7-15(21)17(10)
    25/h2-8,25H,1H3,(H,24,26)
    /b22-8-;
    JOLMQMRBSITJES-UYOCIXKTSA-N    		 Clc1cc(c(O)c(Cl)c1)\C=N/NC(=O)c2c3cc(Br)
    ccc3nc(c2)C; Cc1cc(c2cc(ccc2n1)Br)C(=O)N
    /N=C\c3cc(cc(c3O)Cl)Cl; Cc1cc(c2cc(ccc2n
    1)Br)C(=O)NN=Cc3cc(cc(c3O)Cl)Cl; Cc1cc(C
    (=O)N\N=C/c2cc(Cl)cc(Cl)c2O)c3cc(Br)ccc3
    n1; Cc1cc(C(=O)NN=Cc2cc(Cl)cc(Cl)c2O)c3c
    c(Br)ccc3n1    		 6-bromo-N'-[(1Z)-(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-methylquinoline-4-carbohydrazide
    14391
    B2N
    ZINC000584905518    		 0 C5 H10 N2 O3 InChI=1S/C5H10N2O3/c6-2-3
    (5(9)10)1-4(7)8/h3H,1-2,6
    H2,(H2,7,8)(H,9,10)/t3-/m
    0/s1;
    JNBAANABXDTZJY-VKHMYHEASA-N    		 O=C(N)CC(CN)C(=O)O; NC[C@H](CC(N)=O)C(O)
    =O; C(C(CN)C(=O)O)C(=O)N; NC[CH](CC(N)=O
    )C(O)=O; C([C@@H](CN)C(=O)O)C(=O)N    		 (2S)-4-amino-2-(aminomethyl)-4-oxobutanoic acid
    14392
    B2O    		 2 C26 H30 N O3 InChI=1S/C26H29NO3/c28-26
    (29)12-5-16-27-17-13-21-9
    -4-11-25(24(21)14-18-27)3
    0-19-15-22-8-3-7-20-6-1-2
    -10-23(20)22/h1-4,6-11H,5
    ,12-19H2,(H,28,29)/p+1;
    XIMAYLMGLVYUOJ-UHFFFAOYSA-O    		 OC(=O)CCC[NH+]1CCc2cccc(OCCc3cccc4ccccc3
    4)c2CC1; c1ccc2c(c1)cccc2CCOc3cccc4c3CC[
    NH+](CC4)CCCC(=O)O    		 4-[6-(2-naphthalen-1-ylethoxy)-2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-3-yl]butanoic acid
    14393
    B2P
    ZINC000001672520    		 6 C4 H7 Br O2 InChI=1S/C4H7BrO2/c1-4(2,
    5)3(6)7/h1-2H3,(H,6,7);
    XXSPGBOGLXKMDU-UHFFFAOYSA-N    		 CC(C)(Br)C(O)=O; BrC(C(=O)O)(C)C; CC(C)(
    C(=O)O)Br    		 2-bromo-2-methylpropanoic acid
    14394
    B2Q
    ZINC000044460357    		 2 C19 H30 N2 O2 InChI=1S/C19H30N2O2/c1-4-
    5-6-14-12-21-8-7-13-9-18(
    22-2)19(23-3)10-15(13)17(
    21)11-16(14)20/h9-10,14,1
    6-17H,4-8,11-12,20H2,1-3H
    3/t14-,16+,17-/m1/s1;
    IYTDSNSLAQHLJL-HYVNUMGLSA-N    		 CCCCC1CN2CCc3cc(c(cc3C2CC1N)OC)OC; CCCC[
    C@@H]1C[N@@]2CCc3cc(c(cc3[C@H]2C[C@@H]1N
    )OC)OC; CCCC[CH]1CN2CCc3cc(OC)c(OC)cc3[C
    H]2C[CH]1N; CCCC[C@@H]1CN2CCc3cc(OC)c(OC
    )cc3[C@H]2C[C@@H]1N    		 (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine
    14395
    B2R
    CHEMBL2032163
    ZINC000035881103    		 0 C26 H29 N7 O4 InChI=1S/C26H29N7O4/c1-17
    -5-7-19-9-11-21(30-23(19)
    28-17)32-25(34)36-15-3-13
    -27-14-4-16-37-26(35)33-2
    2-12-10-20-8-6-18(2)29-24
    (20)31-22/h5-12,27H,3-4,1
    3-16H2,1-2H3,(H,28,30,32,
    34)(H,29,31,33,35);
    RLXLNYXAIXVZCE-UHFFFAOYSA-N    		 Cc1ccc2ccc(NC(=O)OCCCNCCCOC(=O)Nc3ccc4cc
    c(C)nc4n3)nc2n1; Cc1ccc2ccc(nc2n1)NC(=O)
    OCCCNCCCOC(=O)Nc3ccc4ccc(nc4n3)C    		 3-[3-[(7-methyl-1,8-naphthyridin-2-yl)carbamoyloxy]propylamino]propyl ~{N}-(7-methyl-1,8-naphthyridin-2-yl)carbamate;
    Naphthyridine Carbamate Dimer
    14396
    B2S
    ZINC000036378881    		 2 C15 H20 O6 InChI=1S/C15H20O6/c1-7-3-
    9-14(5-16,11(19)10(7)18)1
    3(2)4-8(17)12(21-9)15(13)
    6-20-15/h3,8-9,11-12,16-1
    7,19H,4-6H2,1-2H3/t8-,9+,
    11-,12-,13-,14-,15+/m1/s1;
    LINOMUASTDIRTM-BGQOOYBISA-N    		 CC1=C[C@@H]2O[C@@H]3[C@H](O)C[C@@](C)([C
    @]34CO4)[C@@]2(CO)[C@H](O)C1=O; CC1=C[CH
    ]2O[CH]3[CH](O)C[C](C)([C]34CO4)[C]2(CO)
    [CH](O)C1=O; O=C4C(=CC3OC2C1(OC1)C(CC2O)
    (C3(CO)C4O)C)C; CC1=CC2C(C(C1=O)O)(C3(CC
    (C(C34CO4)O2)O)C)CO; CC1=C[C@H]2[C@]([C@
    @H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO
    4)O2)O)C)CO    		 (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
    14397
    B2T
    CHEMBL1834095    		 1 C10 H9 Cl N4 S InChI=1S/C10H9ClN4S/c1-16
    -10-14-8(13-9(12)15-10)6-
    4-2-3-5-7(6)11/h2-5H,1H3,
    (H2,12,13,14,15);
    JVOIPLKVZOLUDL-UHFFFAOYSA-N    		 CSc1nc(N)nc(n1)c2ccccc2Cl; CSc1nc(nc(n1)
    N)c2ccccc2Cl; Clc2c(c1nc(nc(SC)n1)N)cccc
    2    		 4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
    14398
    B2U
    CHEMBL603156
    ZINC000003874552    		 0 C20 H18 Cl N O6 InChI=1S/C20H18ClNO6/c1-1
    0-7-12-14(21)9-13(17(23)1
    6(12)20(27)28-10)18(24)22
    -15(19(25)26)8-11-5-3-2-4
    -6-11/h2-6,9-10,15,23H,7-
    8H2,1H3,(H,22,24)(H,25,26
    )/t10-,15-/m1/s1;
    RWQKHEORZBHNRI-MEBBXXQBSA-N    		 CC1Cc2c(cc(c(c2C(=O)O1)O)C(=O)NC(Cc3cccc
    c3)C(=O)O)Cl; c1ccccc1CC(C(O)=O)NC(=O)c3
    cc(Cl)c2CC(C)OC(c2c3O)=O; C[CH]1Cc2c(Cl)
    cc(c(O)c2C(=O)O1)C(=O)N[CH](Cc3ccccc3)C(
    O)=O; C[C@@H]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C
    (=O)N[C@H](Cc3ccccc3)C(O)=O; C[C@@H]1Cc2
    c(cc(c(c2C(=O)O1)O)C(=O)N[C@H](Cc3ccccc3
    )C(=O)O)Cl    		 N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine
    14399
    B2V    		 0 C4 H12 B N O2 InChI=1S/C4H12BNO2/c1-3(2
    )4(6)5(7)8/h3-4,7-8H,6H2,
    1-2H3/t4-/m0/s1;
    AIUDHUUVWREDAS-BYPYZUCNSA-N    		 CC(C)[C@H](N)B(O)O; CC(C)[CH](N)B(O)O; O
    B(O)C(N)C(C)C; B(C(C(C)C)N)(O)O; B([C@H]
    (C(C)C)N)(O)O    		 VALINE BORONIC ACID
    14400
    B2W
    ZINC000002578139    		 1 C6 H7 F3 N2 InChI=1S/C6H7F3N2/c7-6(8,
    9)5-1-2-10-3-4-11-5/h1-2,
    10H,3-4H2;
    DQLAMAHCMYJIBW-UHFFFAOYSA-N    		 C1CN=C(C=CN1)C(F)(F)F; FC(F)(F)C1=NCCNC=
    C1    		 5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine
    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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