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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
    15201
    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
    15202
    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
    15203
    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
    15204
    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
    15205
    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
    15206
    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
    15207
    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
    15208
    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
    15209
    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
    15210
    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
    15211
    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
    15212
    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
    15213
    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
    15214
    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)
    15215
    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)
    15216
    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
    15217
    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
    15218
    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
    15219
    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
    15220
    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
    15221
    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
    15222
    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
    15223
    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)
    15224
    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
    15225
    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
    15226
    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
    15227
    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
    15228
    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
    15229
    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
    15230
    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
    15231
    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
    15232
    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
    15233
    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
    15234
    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
    15235
    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
    15236
    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
    15237
    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
    15238
    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
    15239
    B2X
    CHEMBL1834096
    ZINC000072126864    		 2 C16 H13 Cl N4 O S InChI=1S/C16H13ClN4OS/c1-
    23-16-20-14(19-15(18)21-1
    6)13-10-4-2-3-8-6-22-7-9(
    12(8)10)5-11(13)17/h2-5H,
    6-7H2,1H3,(H2,18,19,20,21
    );
    FPTCGMGLTQPTGE-UHFFFAOYSA-N    		 Clc2c(c1cccc3c1c(c2)COC3)c4nc(nc(SC)n4)N
    ; CSc1nc(nc(n1)N)c2c3cccc4c3c(cc2Cl)COC4
    ; CSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34    		 4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
    15240
    B2Y
    CHEMBL257036
    DB07412
    ZINC000001632969    		 4 C13 H13 N InChI=1S/C13H13N/c14-10-1
    2-8-4-5-9-13(12)11-6-2-1-
    3-7-11/h1-9H,10,14H2;
    YHXKXVFQHWJYOD-UHFFFAOYSA-N    		 NCc1ccccc1c2ccccc2; c2(c1ccccc1CN)ccccc2
    ; c1ccc(cc1)c2ccccc2CN    		 1-biphenyl-2-ylmethanamine
    15241
    B2Z    		 4 C19 H20 F N3 O2 InChI=1S/C19H20FN3O2/c1-1
    1(14-5-3-4-6-15(14)20)9-1
    8(24)21-12(2)13-7-8-16-17
    (10-13)23-19(25)22-16/h3-
    8,10-12H,9H2,1-2H3,(H,21,
    24)(H2,22,23,25)/t11-,12+
    /m0/s1;
    QMZGJDIRPYTWRL-NWDGAFQWSA-N    		 C[C@@H](CC(=O)N[C@H](C)c1ccc2c(c1)NC(=O)
    N2)c3ccccc3F; C[CH](CC(=O)N[CH](C)c1ccc2
    NC(=O)Nc2c1)c3ccccc3F; CC(CC(=O)NC(C)c1c
    cc2c(c1)NC(=O)N2)c3ccccc3F; C[C@@H](CC(=
    O)N[C@H](C)c1ccc2NC(=O)Nc2c1)c3ccccc3F    		 (3-(2-FLUOROPHENYL)-N-(1-(2-OXO-2,3-DIHYDRO-1H-BENZO[D]IMIDAZOL-5-YL)ETHYL)BUTANAMIDE)
    15242
    B30    		 8 C13 H15 Cu N3 O7 S InChI=1S/C13H17N3O7S.Cu/c
    14-24(22,23)10-3-1-9(2-4-
    10)13(21)15-5-6-16(7-11(1
    7)18)8-12(19)20;/h1-4H,5-
    8H2,(H,15,21)(H,17,18)(H,
    19,20)(H2,14,22,23);/q;+2
    /p-2;
    IZSCVVCMRVDVFM-UHFFFAOYSA-L    		 c1cc(ccc1C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2)S
    (=O)(=O)N; N[S](=O)(=O)c1ccc(cc1)C(=O)NC
    CN2CC(=O)O[Cu]OC(=O)C2; O=C1O[Cu]OC(=O)C
    N(C1)CCNC(=O)c2ccc(cc2)S(=O)(=O)N    		 {2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER
    15243
    B31
    CHEMBL428032
    ZINC000060184704    		 1 C21 H41 N5 O12 InChI=1S/C21H41N5O12/c22-
    2-1-8(28)19(34)26-7-3-6(2
    4)17(37-20-11(25)15(32)13
    (30)9(4-23)35-20)18(12(7)
    29)38-21-16(33)14(31)10(5
    -27)36-21/h6-18,20-21,27-
    33H,1-5,22-25H2,(H,26,34)
    /t6-,7+,8-,9+,10+,11+,12-
    ,13+,14-,15+,16+,17+,18+,
    20+,21-/m0/s1;
    XEQLFNPSYWZPOW-SVRMBHBBSA-N    		 C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)
    CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N; NCC[C@H
    ](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2
    O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H]
    (O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H]
    1O; C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N
    C(=O)[C@H](CCN)O)O)O[C@H]2[C@@H]([C@H]([
    C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@
    H]([C@H](O3)CN)O)O)N)N; NCC[CH](O)C(=O)N
    [CH]1C[CH](N)[CH](O[CH]2O[CH](CN)[CH](O)
    [CH](O)[CH]2N)[CH](O[CH]3O[CH](CO)[CH](O
    )[CH]3O)[CH]1O; O=C(NC3C(O)C(OC1OC(C(O)C
    1O)CO)C(OC2OC(CN)C(O)C(O)C2N)C(N)C3)C(O)
    CCN    		 (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(beta-D-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide;
    Butirosin A
    15244
    B32
    DB07413
    ZINC000053683035    		 1 C22 H38 N6 O3 S InChI=1S/C22H38N6O3S/c1-2
    -3-4-5-6-7-8-9-10-24-11-1
    2-32-13-16-18(29)19(30)22
    (31-16)28-15-27-17-20(23)
    25-14-26-21(17)28/h14-16,
    18-19,22,24,29-30H,2-13H2
    ,1H3,(H2,23,25,26)/t16-,1
    8-,19-,22-/m1/s1;
    CJIJFWHOTNCRDA-WGQQHEPDSA-N    		 CCCCCCCCCCNCCSCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)O; CCCCCCCCCCNCCSC[C@H]1O[C@H]([C@H](
    O)[C@@H]1O)n2cnc3c(N)ncnc23; CCCCCCCCCCN
    CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c
    2ncnc3N)O)O; CCCCCCCCCCNCCSC[CH]1O[CH]([
    CH](O)[CH]1O)n2cnc3c(N)ncnc23; n2c1c(ncn
    c1n(c2)C3OC(C(O)C3O)CSCCNCCCCCCCCCC)N    		 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine;
    S-adenosyl-N-decyl-aminoethyl (SADAE)
    15245
    B33
    DB04633
    ZINC000012504444    		 2 C11 H27 N3 InChI=1S/C11H27N3/c1-3-7-
    13-9-6-11-14-10-5-8-12-4-
    2/h12-14H,3-11H2,1-2H3;
    ZFYULDAPZWEGGQ-UHFFFAOYSA-N    		 CCCNCCCNCCCNCC; N(CCC)CCCNCCCNCC N-ETHYL-N-[3-(PROPYLAMINO)PROPYL]PROPANE-1,3-DIAMINE;
    BE3
    15246
    B34
    CHEMBL518647
    DB07414
    ZINC000100035503    		 2 C21 H20 N2 O4 S InChI=1S/C21H20N2O4S/c1-1
    3(2)19-20(24)17(21(25)23(
    19)12-14-8-4-3-5-9-14)18-
    15-10-6-7-11-16(15)28(26,
    27)22-18/h3-11,13,19,24H,
    12H2,1-2H3/t19-/m0/s1;
    XKOAFAIRGVAHRA-IBGZPJMESA-N    		 CC(C)[C@@H]1N(Cc2ccccc2)C(=O)C(=C1O)C3=N
    [S](=O)(=O)c4ccccc34; O=C4N(Cc1ccccc1)C(
    C(O)=C4C3=NS(=O)(=O)c2ccccc23)C(C)C; CC(
    C)C1C(=C(C(=O)N1Cc2ccccc2)C3=NS(=O)(=O)c
    4c3cccc4)O; CC(C)[C@H]1C(=C(C(=O)N1Cc2cc
    ccc2)C3=NS(=O)(=O)c4c3cccc4)O; CC(C)[CH]
    1N(Cc2ccccc2)C(=O)C(=C1O)C3=N[S](=O)(=O)
    c4ccccc34    		 (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
    15247
    B35
    DB07415
    ZINC000039279920    		 3 C19 H19 F N4 O4 InChI=1S/C19H19FN4O4/c1-2
    7-17-6-4-13(24(25)26)7-12
    (17)8-14(16-10-22-19(21)2
    3-16)11-3-5-18(28-2)15(20
    )9-11/h3-7,9-10,14H,8H2,1
    -2H3,(H3,21,22,23)/t14-/m
    0/s1;
    RFLOFHKRBGKCOB-AWEZNQCLSA-N    		 [O-][N+](=O)c1cc(c(OC)cc1)CC(c2nc(N)nc2)
    c3ccc(OC)c(F)c3; COc1ccc(cc1CC(c2ccc(c(c
    2)F)OC)c3c[nH]c(n3)N)[N+](=O)[O-]; COc1c
    cc(cc1F)[CH](Cc2cc(ccc2OC)[N+]([O-])=O)c
    3c[nH]c(N)n3; COc1ccc(cc1C[C@@H](c2ccc(c
    (c2)F)OC)c3c[nH]c(n3)N)[N+](=O)[O-]; COc
    1ccc(cc1F)[C@H](Cc2cc(ccc2OC)[N+]([O-])=
    O)c3c[nH]c(N)n3    		 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine
    15248
    B36
    CHEMBL1092584
    ZINC000049071181    		 10 C31 H28 N2 O InChI=1S/C31H28N2O/c1-21-
    10-12-26-19-23(11-13-29(2
    6)32-21)18-22-14-16-33(17
    -15-22)31(34)30-27-8-4-2-
    6-24(27)20-25-7-3-5-9-28(
    25)30/h2-13,19-20,22H,14-
    18H2,1H3;
    FVPWEZQBGAOBRM-UHFFFAOYSA-N    		 Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4c5ccc
    cc5cc6c4cccc6; Cc1ccc2cc(CC3CCN(CC3)C(=O
    )c4c5ccccc5cc6ccccc46)ccc2n1; O=C(c3c1cc
    ccc1cc2ccccc23)N6CCC(Cc5cc4ccc(nc4cc5)C)
    CC6    		 6-{[1-(anthracen-9-ylcarbonyl)piperidin-4-yl]methyl}-2-methylquinoline;
    Anthracen-9-yl-[4-(2-methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-methanon
    15249
    B37
    ZINC000058661097    		 10 C32 H29 N3 O InChI=1S/C32H29N3O/c1-22-
    11-13-26-20-24(12-14-29(2
    6)33-22)19-23-15-17-35(18
    -16-23)32(36)28-21-31(25-
    7-3-2-4-8-25)34-30-10-6-5
    -9-27(28)30/h2-14,20-21,2
    3H,15-19H2,1H3;
    OZINPIJMBCNUEN-UHFFFAOYSA-N    		 Cc1ccc2cc(ccc2n1)CC3CCN(CC3)C(=O)c4cc(nc
    5c4cccc5)c6ccccc6; O=C(c2c3ccccc3nc(c1cc
    ccc1)c2)N6CCC(Cc5cc4ccc(nc4cc5)C)CC6; Cc
    1ccc2cc(CC3CCN(CC3)C(=O)c4cc(nc5ccccc45)
    c6ccccc6)ccc2n1    		 4-({4-[(2-methylquinolin-6-yl)methyl]piperidin-1-yl}carbonyl)-2-phenylquinoline;
    [4-(2-Methyl-quinolin-6-ylmethyl)-piperidin-1-yl]-(2-phenyl-quinolin-4-yl)-methanon
    15250
    B38
    CHEMBL1090121
    ZINC000049067414    		 3 C22 H21 N3 O3 InChI=1S/C22H21N3O3/c1-14
    -5-6-19-17(11-14)18(26)12
    -22(28-19)7-9-25(10-8-22)
    21(27)16-4-2-3-15-13-23-2
    4-20(15)16/h2-6,11,13H,7-
    10,12H2,1H3,(H,23,24);
    IKCMGTBANLMNNP-UHFFFAOYSA-N    		 O=C4c5c(OC3(CCN(C(=O)c2cccc1cnnc12)CC3)C
    4)ccc(c5)C; Cc1ccc2c(c1)C(=O)CC3(O2)CCN(
    CC3)C(=O)c4cccc5c4[nH]nc5; Cc1ccc2OC3(CC
    N(CC3)C(=O)c4cccc5cn[nH]c45)CC(=O)c2c1    		 1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4'-piperidin]-4(3H)-one
    15251
    B39
    CHEMBL1231160
    DB11759
    ZINC000058660702    		 4 C21 H25 N5 O4 S InChI=1S/C21H25N5O4S/c22-
    31(28,29)30-11-14-9-15(10
    -19(14)27)26-8-7-17-20(23
    -12-24-21(17)26)25-18-6-5
    -13-3-1-2-4-16(13)18/h1-4
    ,7-8,12,14-15,18-19,27H,5
    -6,9-11H2,(H2,22,28,29)(H
    ,23,24,25)/t14-,15+,18-,1
    9-/m0/s1;
    MPUQHZXIXSTTDU-QXGSTGNESA-N    		 N[S](=O)(=O)OC[C@@H]1C[C@H](C[C@@H]1O)n2
    ccc3c(N[C@H]4CCc5ccccc45)ncnc23; c1ccc2c
    (c1)CCC2Nc3c4ccn(c4ncn3)C5CC(C(C5)O)COS(
    =O)(=O)N; O=S(=O)(OCC5CC(n2c1ncnc(c1cc2)
    NC4c3ccccc3CC4)CC5O)N; N[S](=O)(=O)OC[CH
    ]1C[CH](C[CH]1O)n2ccc3c(N[CH]4CCc5ccccc4
    5)ncnc23; c1ccc2c(c1)CC[C@@H]2Nc3c4ccn(c
    4ncn3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=
    O)N    		 [(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate
    15252
    B3A
    ZINC000002034865    		 0 C4 H9 N O2 InChI=1S/C4H9NO2/c1-3(5)2
    -4(6)7/h3H,2,5H2,1H3,(H,6
    ,7)/t3-/m0/s1;
    OQEBBZSWEGYTPG-VKHMYHEASA-N    		 C[CH](N)CC(O)=O; C[C@H](N)CC(O)=O; C[C@@
    H](CC(=O)O)N; CC(CC(=O)O)N; O=C(O)CC(N)C    		 (3S)-3-AMINOBUTANOIC ACID
    15253
    B3B
    CHEMBL2178104
    ZINC000004087469    		 1 C17 H13 N3 O S InChI=1S/C17H13N3OS/c21-1
    1-15-9-5-4-8-14(15)10-18-
    20-17-19-16(12-22-17)13-6
    -2-1-3-7-13/h1-12H,(H,19,
    20)/b18-10+;
    IGARVLMWRSOJOY-VCHYOVAHSA-N    		 c1ccc(cc1)c2csc(n2)NN=Cc3ccccc3C=O; c1cc
    c(cc1)c2csc(n2)N/N=C/c3ccccc3C=O; O=Cc1c
    cccc1C=NNc2scc(n2)c3ccccc3; O=Cc1ccccc1/
    C=N/Nc2scc(n2)c3ccccc3; O=Cc3c(/C=N/Nc1n
    c(cs1)c2ccccc2)cccc3    		 2-{(E)-[2-(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}benzaldehyde
    15254
    B3C
    ZINC000098208690    		 1 C44 H51 N5 O7 InChI=1S/C44H51N5O7/c1-30
    -19-21-33(22-20-30)28-54-
    34-26-38(41(51)46-36(17-1
    0-11-25-45)40(50)42-47-35
    -16-8-9-18-39(35)56-42)49
    (27-34)43(52)37(24-23-31-
    12-4-2-5-13-31)48-44(53)5
    5-29-32-14-6-3-7-15-32/h2
    -9,12-16,18-22,34,36-38,4
    0,50H,10-11,17,23-29,45H2
    ,1H3,(H,46,51)(H,48,53)/t
    34-,36+,37-,38+,40+/m1/s1;
    TVIIOXGKJUPSLO-XBIDFNDNSA-N    		 O=C(OCc1ccccc1)NC(C(=O)N3CC(OCc2ccc(cc2)
    C)CC3C(=O)NC(CCCCN)C(O)c4nc5ccccc5o4)CCc
    6ccccc6; Cc1ccc(cc1)COC2CC(N(C2)C(=O)C(C
    Cc3ccccc3)NC(=O)OCc4ccccc4)C(=O)NC(CCCCN
    )C(c5nc6ccccc6o5)O; Cc1ccc(cc1)CO[C@@H]2
    C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O
    )OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@@H](c5
    nc6ccccc6o5)O; Cc1ccc(CO[CH]2C[CH](N(C2)
    C(=O)[CH](CCc3ccccc3)NC(=O)OCc4ccccc4)C(
    =O)N[CH](CCCCN)[CH](O)c5oc6ccccc6n5)cc1;
    Cc1ccc(CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H]
    (CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H
    ](CCCCN)[C@H](O)c5oc6ccccc6n5)cc1    		 benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate
    15255
    B3D
    ZINC000000895793    		 0 C5 H9 N O4 InChI=1S/C5H9NO4/c6-3(1-4
    (7)8)2-5(9)10/h3H,1-2,6H2
    ,(H,7,8)(H,9,10);
    BBJIPMIXTXKYLZ-UHFFFAOYSA-N    		 O=C(O)CC(N)CC(=O)O; C(C(CC(=O)O)N)C(=O)O
    ; NC(CC(O)=O)CC(O)=O    		 3-AMINOPENTANEDIOIC ACID;
    BETA-HOMOASPARTATE
    15256
    B3E
    ZINC000002042752    		 0 C6 H11 N O4 InChI=1S/C6H11NO4/c7-4(3-
    6(10)11)1-2-5(8)9/h4H,1-3
    ,7H2,(H,8,9)(H,10,11)/t4-
    /m0/s1;
    XABCFXXGZPWJQP-BYPYZUCNSA-N    		 C(CC(=O)O)C(CC(=O)O)N; N[CH](CCC(O)=O)CC
    (O)=O; N[C@@H](CCC(O)=O)CC(O)=O; C(CC(=O
    )O)[C@@H](CC(=O)O)N; O=C(O)CCC(N)CC(=O)O    		 (3S)-3-AMINOHEXANEDIOIC ACID
    15257
    B3F    		 1 C20 H26 N2 O2 InChI=1S/C20H26N2O2/c1-3-
    5-8-14-24-17-11-9-10-16(1
    5-17)21-18-12-6-7-13-19(1
    8)22-20(23)4-2/h6-7,9-13,
    15,21H,3-5,8,14H2,1-2H3,(
    H,22,23);
    PLPSUHSYADCJSK-UHFFFAOYSA-N    		 CCCCCOc1cccc(Nc2ccccc2NC(=O)CC)c1; CCCCC
    Oc1cccc(c1)Nc2ccccc2NC(=O)CC    		 ~{N}-[2-[(3-pentoxyphenyl)amino]phenyl]propanamide
    15258
    B3G    		 1 C22 H32 Cl N3 O8 S InChI=1S/C22H32ClN3O8S/c1
    -13(2)10-17(26-22(30)34-9
    -7-14-4-3-5-16(23)11-14)2
    0(28)25-18(21(29)35(31,32
    )33)12-15-6-8-24-19(15)27
    /h3-5,11,13,15,17-18,21,2
    9H,6-10,12H2,1-2H3,(H,24,
    27)(H,25,28)(H,26,30)(H,3
    1,32,33)/t15-,17-,18-,21+
    /m0/s1;
    OKWOXOSOFIECOU-QUJKESNLSA-N    		 C1(=O)NCCC1CC(NC(C(NC(=O)OCCc2cccc(c2)Cl
    )CC(C)C)=O)C(O)S(=O)(O)=O; CC(C)C[CH](NC
    (=O)OCCc1cccc(Cl)c1)C(=O)N[CH](C[CH]2CCN
    C2=O)[CH](O)[S](O)(=O)=O; CC(C)C[C@H](NC
    (=O)OCCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]
    2CCNC2=O)[C@H](O)[S](O)(=O)=O; CC(C)CC(C
    (=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)O
    CCc2cccc(c2)Cl; CC(C)C[C@@H](C(=O)N[C@@H
    ](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(
    =O)OCCc2cccc(c2)Cl    		 (1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    15259
    B3H
    DB07416
    ZINC000053683038    		 0 C16 H30 O5 InChI=1S/C16H30O5/c1-3-5-
    6-7-8-9-11-15(18)20-13-14
    (12-17)21-16(19)10-4-2/h1
    4,17H,3-13H2,1-2H3/t14-/m
    0/s1;
    JCEXPOMAGTUEEX-AWEZNQCLSA-N    		 O=C(OC(COC(=O)CCCCCCCC)CO)CCC; CCCCCCCCC
    (=O)OC[CH](CO)OC(=O)CCC; CCCCCCCCC(=O)OC
    C(CO)OC(=O)CCC; CCCCCCCCC(=O)OC[C@H](CO)
    OC(=O)CCC    		 (2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE
    15260
    B3I
    CHEMBL115079
    ZINC000003860959    		 2 C7 H3 I3 O2 InChI=1S/C7H3I3O2/c8-3-1-
    4(7(11)12)6(10)5(9)2-3/h1
    -2H,(H,11,12);
    ZMZGFLUUZLELNE-UHFFFAOYSA-N    		 OC(=O)c1cc(I)cc(I)c1I; c1c(cc(c(c1C(=O)O
    )I)I)I; Ic1c(C(=O)O)cc(I)cc1I    		 2,3,5-TRIIODOBENZOIC ACID
    15261
    B3J    		 1 C31 H48 N4 O10 S InChI=1S/C31H48N4O10S/c1-
    20(2)17-23(26(37)33-24(27
    (38)46(41,42)43)18-22-11-
    14-32-25(22)36)34-28(39)4
    4-31(19-21-9-7-6-8-10-21)
    12-15-35(16-13-31)29(40)4
    5-30(3,4)5/h6-10,20,22-24
    ,27,38H,11-19H2,1-5H3,(H,
    32,36)(H,33,37)(H,34,39)(
    H,41,42,43)/t22-,23-,24-,
    27-/m0/s1;
    PJEUBFINPIVQHS-TTZMFTMZSA-N    		 C(CC1CCNC1=O)(C(O)S(=O)(O)=O)NC(C(CC(C)C
    )NC(=O)OC3(Cc2ccccc2)CCN(CC3)C(OC(C)(C)C
    )=O)=O; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H
    ]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OC2(
    CCN(CC2)C(=O)OC(C)(C)C)Cc3ccccc3; CC(C)C
    C(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=
    O)OC2(CCN(CC2)C(=O)OC(C)(C)C)Cc3ccccc3;
    CC(C)C[C@H](NC(=O)OC1(CCN(CC1)C(=O)OC(C)
    (C)C)Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC
    3=O)[C@@H](O)[S](O)(=O)=O; CC(C)C[CH](NC
    (=O)OC1(CCN(CC1)C(=O)OC(C)(C)C)Cc2ccccc2
    )C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(
    =O)=O    		 (1S,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
    15262
    B3K
    ZINC000002575736    		 1 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c8-4-2
    -1-3-6(9)5-7(10)11/h6H,1-
    5,8-9H2,(H,10,11)/t6-/m0/
    s1;
    PJDINCOFOROBQW-LURJTMIESA-N    		 C(CCN)CC(CC(=O)O)N; C(CCN)C[C@@H](CC(=O)
    O)N; NCCCC[CH](N)CC(O)=O; NCCCC[C@H](N)C
    C(O)=O; O=C(O)CC(N)CCCCN    		 (3S)-3,7-DIAMINOHEPTANOIC ACID
    15263
    B3L
    ZINC000000170350    		 0 C7 H15 N O2 InChI=1S/C7H15NO2/c1-5(2)
    3-6(8)4-7(9)10/h5-6H,3-4,
    8H2,1-2H3,(H,9,10)/t6-/m0
    /s1;
    MLYMSIKVLAPCAK-LURJTMIESA-N    		 CC(C)C[C@@H](CC(=O)O)N; O=C(O)CC(N)CC(C)
    C; CC(C)CC(CC(=O)O)N; CC(C)C[CH](N)CC(O)
    =O; CC(C)C[C@H](N)CC(O)=O    		 (3S)-3-amino-5-methylhexanoic acid;
    (S)-beta-3-homoleucine
    15264
    B3M
    ZINC000002386818    		 5 C6 H13 N O2 S InChI=1S/C6H13NO2S/c1-10-
    3-2-5(7)4-6(8)9/h5H,2-4,7
    H2,1H3,(H,8,9)/t5-/m0/s1;
    QWVNCDVONVDGDV-YFKPBYRVSA-N    		 CSCC[CH](N)CC(O)=O; O=C(O)CC(N)CCSC; CSC
    C[C@@H](CC(=O)O)N; CSCC[C@H](N)CC(O)=O;
    CSCCC(CC(=O)O)N    		 (3R)-3-amino-5-(methylsulfanyl)pentanoic acid
    15265
    B3N
    CHEMBL140000
    DB02565
    ZINC000012502280    		 83 C16 H25 N3 O3 InChI=1S/C16H25N3O3/c1-19
    (2)14-10-8-13(9-11-14)16(
    21)17-12-6-4-3-5-7-15(20)
    18-22/h8-11,22H,3-7,12H2,
    1-2H3,(H,17,21)(H,18,20);
    MXWDSZWTBOCWBK-UHFFFAOYSA-N    		 O=C(NO)CCCCCCNC(=O)c1ccc(N(C)C)cc1; CN(C
    )c1ccc(cc1)C(=O)NCCCCCCC(=O)NO    		 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide;
    M344
    15266
    B3O    		 3 C22 H25 N O2 InChI=1S/C22H25NO2/c1-14-
    7-6-10-17-12-11-15(2)22(1
    9(14)17)20(24)18(13-23-21
    (22)25)16-8-4-3-5-9-16/h3
    -5,8-9,11-15,17,19H,6-7,1
    0H2,1-2H3,(H,23,25)/t14-,
    15+,17-,19+,22+/m0/s1;
    BELTVPCRHYWOEN-HPLJPIIASA-N    		 C[CH]1CCC[CH]2C=C[CH](C)[C]3([CH]12)C(=O
    )NC=C(C3=O)c4ccccc4; CC1CCCC2C1C3(C(C=C2
    )C)C(=O)C(=CNC3=O)c4ccccc4; C[C@H]1CCC[C
    @H]2C=C[C@@H](C)[C@]3([C@H]12)C(=O)NC=C(
    C3=O)c4ccccc4; C[C@H]1CCC[C@@H]2[C@@H]1[
    C@]3([C@@H](C=C2)C)C(=O)C(=CNC3=O)c4cccc
    c4; C2(C)C=CC1CCCC(C1C23C(=O)NC=C(C3=O)c
    4ccccc4)C    		 (1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione
    15267
    B3P
    CHEMBL63859
    DB02676
    ZINC000004521259    		 0 C11 H26 N2 O6 InChI=1S/C11H26N2O6/c14-4
    -10(5-15,6-16)12-2-1-3-13
    -11(7-17,8-18)9-19/h12-19
    H,1-9H2;
    HHKZCCWKTZRCCL-UHFFFAOYSA-N    		 C(CNC(CO)(CO)CO)CNC(CO)(CO)CO; OCC(NCCCN
    C(CO)(CO)CO)(CO)CO; OCC(CO)(CO)NCCCNC(CO
    )(CO)CO    		 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
    15268
    B3Q
    CHEMBL332030
    ZINC000002386813    		 0 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c7-4(3
    -6(10)11)1-2-5(8)9/h4H,1-
    3,7H2,(H2,8,9)(H,10,11)/t
    4-/m0/s1;
    IDNSGZOFDGAHTI-BYPYZUCNSA-N    		 O=C(N)CCC(N)CC(=O)O; C(CC(=O)N)C(CC(=O)O
    )N; N[CH](CCC(N)=O)CC(O)=O; N[C@@H](CCC(
    N)=O)CC(O)=O; C(CC(=O)N)[C@@H](CC(=O)O)N    		 (3S)-3,6-diamino-6-oxohexanoic acid;
    (S)-beta-3-homoglutamine
    15269
    B3R
    CHEMBL185651
    ZINC000000388034    		 7 C6 H5 Br O InChI=1S/C6H5BrO/c7-5-2-1
    -3-6(8)4-5/h1-4,8H;
    MNOJRWOWILAHAV-UHFFFAOYSA-N    		 Brc1cc(O)ccc1; Oc1cccc(Br)c1; c1cc(cc(c1
    )Br)O    		 3-bromophenol
    15270
    B3S
    ZINC000004181821    		 0 C4 H9 N O3 InChI=1S/C4H9NO3/c5-3(2-6
    )1-4(7)8/h3,6H,1-2,5H2,(H
    ,7,8)/t3-/m1/s1;
    BUZICZZQJDLXJN-GSVOUGTGSA-N    		 N[CH](CO)CC(O)=O; C(C(CO)N)C(=O)O; C([C@
    H](CO)N)C(=O)O; N[C@@H](CO)CC(O)=O; O=C(
    O)CC(N)CO    		 (3R)-3-AMINO-4-HYDROXYBUTANOIC ACID
    15271
    B3T
    ZINC000002386834    		 0 C5 H11 N O3 InChI=1S/C5H11NO3/c1-3(7)
    4(6)2-5(8)9/h3-4,7H,2,6H2
    ,1H3,(H,8,9)/t3-,4-/m1/s1;
    NIVRJEWVLMOZNV-QWWZWVQMSA-N    		 C[C@H]([C@@H](CC(=O)O)N)O; C[C@@H](O)[C@
    H](N)CC(O)=O; O=C(O)CC(N)C(O)C; C[CH](O)
    [CH](N)CC(O)=O; CC(C(CC(=O)O)N)O    		 3-amino-2,3,5-trideoxy-D-threo-pentonic acid
    15272
    B3U
    CHEMBL1099167
    ZINC000026286704    		 2 C6 H10 N4 O2 InChI=1S/C6H10N4O2/c7-4(5
    (11)12)1-3-2-9-6(8)10-3/h
    2,4H,1,7H2,(H,11,12)(H3,8
    ,9,10)/t4-/m0/s1;
    UYEGXSNFZXWSDV-BYPYZUCNSA-N    		 N[CH](Cc1[nH]c(N)nc1)C(O)=O; O=C(O)C(N)C
    c1cnc(N)n1; c1c([nH]c(n1)N)CC(C(=O)O)N;
    c1c([nH]c(n1)N)C[C@@H](C(=O)O)N; N[C@@H]
    (Cc1[nH]c(N)nc1)C(O)=O    		 2-amino-L-histidine
    15273
    B3V
    CHEMBL3087814
    ZINC000095921237    		 4 C13 H22 N2 O3 S InChI=1S/C13H22N2O3S/c1-4
    -15(5-2)10-9-14-19(16,17)
    13-8-6-7-12(11-13)18-3/h6
    -8,11,14H,4-5,9-10H2,1-3H
    3;
    UWYTYLDQZQFXBP-UHFFFAOYSA-N    		 CCN(CC)CCN[S](=O)(=O)c1cccc(OC)c1; CCN(C
    C)CCNS(=O)(=O)c1cccc(c1)OC; O=S(=O)(NCCN
    (CC)CC)c1cc(OC)ccc1    		 N-[2-(diethylamino)ethyl]-3-methoxy-benzenesulfonamide
    15274
    B3W
    CHEMBL1624646
    ZINC000001760515    		 2 C12 H19 Cl N2 O2 S InChI=1S/C12H19ClN2O2S/c1
    -3-15(4-2)10-9-14-18(16,1
    7)12-7-5-11(13)6-8-12/h5-
    8,14H,3-4,9-10H2,1-2H3;
    KVQQWVRVJDYYMC-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(Cl)cc1)NCCN(CC)CC; CCN(CC)
    CCN[S](=O)(=O)c1ccc(Cl)cc1; CCN(CC)CCNS(
    =O)(=O)c1ccc(cc1)Cl    		 4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
    15275
    B3X    		 0 C5 H10 N2 O3 InChI=1S/C5H10N2O3/c6-3(1
    -4(7)8)2-5(9)10/h3H,1-2,6
    H2,(H2,7,8)(H,9,10)/t3-/m
    0/s1;
    XOYSDPUJMJWCBH-VKHMYHEASA-N    		 N[CH](CC(N)=O)CC(O)=O; C(C(CC(=O)O)N)C(=
    O)N; C([C@@H](CC(=O)O)N)C(=O)N; N[C@@H](
    CC(N)=O)CC(O)=O; O=C(N)CC(N)CC(=O)O    		 (3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID
    15276
    B3Y
    ZINC000002386832    		 0 C10 H13 N O3 InChI=1S/C10H13NO3/c11-8(
    6-10(13)14)5-7-1-3-9(12)4
    -2-7/h1-4,8,12H,5-6,11H2,
    (H,13,14)/t8-/m0/s1;
    VUNPIAMEJXBAFP-QMMMGPOBSA-N    		 c1cc(ccc1CC(CC(=O)O)N)O; N[CH](CC(O)=O)C
    c1ccc(O)cc1; O=C(O)CC(N)Cc1ccc(O)cc1; c1
    cc(ccc1C[C@@H](CC(=O)O)N)O; N[C@H](CC(O)
    =O)Cc1ccc(O)cc1    		 (3S)-3-AMINO-4-(4-HYDROXYPHENYL)BUTANOIC ACID
    15277
    B3Z
    CHEMBL3087813
    ZINC000002726126    		 2 C12 H19 F N2 O2 S InChI=1S/C12H19FN2O2S/c1-
    3-15(4-2)10-9-14-18(16,17
    )12-8-6-5-7-11(12)13/h5-8
    ,14H,3-4,9-10H2,1-2H3;
    DWACGKNOPVYPHQ-UHFFFAOYSA-N    		 Fc1ccccc1S(=O)(=O)NCCN(CC)CC; CCN(CC)CCN
    S(=O)(=O)c1ccccc1F; CCN(CC)CCN[S](=O)(=O
    )c1ccccc1F    		 N-[2-(diethylamino)ethyl]-2-fluoranyl-benzenesulfonamide
    15278
    B40
    CHEMBL1201201
    DB01577
    ZINC000006021043    		 6 C10 H15 N InChI=1S/C10H15N/c1-9(11-
    2)8-10-6-4-3-5-7-10/h3-7,
    9,11H,8H2,1-2H3/t9-/m0/s1;
    MYWUZJCMWCOHBA-VIFPVBQESA-N    		 C[C@@H](Cc1ccccc1)NC; N(C(Cc1ccccc1)C)C;
    CN[CH](C)Cc1ccccc1; CN[C@@H](C)Cc1ccccc
    1; CC(Cc1ccccc1)NC    		 (2S)-N-methyl-1-phenylpropan-2-amine;
    Methamphetamine
    15279
    B41
    CHEMBL195390
    ZINC000000000859    		 3 C11 H15 N O2 InChI=1S/C11H15NO2/c1-8(1
    2-2)5-9-3-4-10-11(6-9)14-
    7-13-10/h3-4,6,8,12H,5,7H
    2,1-2H3/t8-/m0/s1;
    SHXWCVYOXRDMCX-QMMMGPOBSA-N    		 C[C@@H](Cc1ccc2c(c1)OCO2)NC; CN[CH](C)Cc
    1ccc2OCOc2c1; CN[C@@H](C)Cc1ccc2OCOc2c1;
    CC(Cc1ccc2c(c1)OCO2)NC; O1c2ccc(cc2OC1)
    CC(NC)C    		 (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;
    3,4 methylenedioxy-n-methylamphetamine;
    MDMA;
    Ecstasy
    15280
    B42
    CHEMBL566079
    ZINC000100095145    		 2 C24 H34 N4 O6 S2 InChI=1S/C24H34N4O6S2/c1-
    15(2)11-12-24(3)14-28(17-
    7-5-6-8-17)23(30)20(21(24
    )29)22-25-18-10-9-16(26-3
    5(4,31)32)13-19(18)36(33,
    34)27-22/h9-10,13,15,17,2
    6,29H,5-8,11-12,14H2,1-4H
    3,(H,25,27)/t24-/m1/s1;
    TXEOLWVIZKSKML-XMMPIXPASA-N    		 CC(C)CCC1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)c3
    cc(ccc3N2)NS(=O)(=O)C)C4CCCC4)C; CC(C)CC
    [C]1(C)CN(C2CCCC2)C(=O)C(=C1O)C3=N[S](=O
    )(=O)c4cc(N[S](C)(=O)=O)ccc4N3; CC(C)CC[
    C@@]1(CN(C(=O)C(=C1O)C2=NS(=O)(=O)c3cc(c
    cc3N2)NS(=O)(=O)C)C4CCCC4)C; O=S(=O)(Nc1
    ccc2c(c1)S(=O)(=O)N=C(N2)C3=C(O)C(C)(CCC
    (C)C)CN(C3=O)C4CCCC4)C; CC(C)CC[C@]1(C)C
    N(C2CCCC2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4c
    c(N[S](C)(=O)=O)ccc4N3    		 N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide;
    N-[3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-6H-pyridin-3-yl]-1,1-dioxo-4H-benzo[e][1,2,4]thiadiazin-7-yl]methanesulfonamide
    15281
    B43
    CHEMBL47940
    ZINC000002541690    		 4 C23 H22 N4 O InChI=1S/C23H22N4O/c24-22
    -21-20(14-27(17-6-4-5-7-1
    7)23(21)26-15-25-22)16-10
    -12-19(13-11-16)28-18-8-2
    -1-3-9-18/h1-3,8-15,17H,4
    -7H2,(H2,24,25,26);
    FMETVQKSDIOGPX-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C
    5CCCC5; n1c(c2c(nc1)n(cc2c4ccc(Oc3ccccc3
    )cc4)C5CCCC5)N; Nc1ncnc2n(cc(c3ccc(Oc4cc
    ccc4)cc3)c12)C5CCCC5    		 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane;
    7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    15282
    B44
    ZINC000058631995    		 9 C18 H24 N5 O13 P3 InChI=1S/C18H24N5O13P3/c2
    4-14-12(8-33-38(29,30)36-
    39(31,32)35-37(26,27)28)3
    4-18(15(14)25)23-10-22-13
    -16(20-9-21-17(13)23)19-7
    -6-11-4-2-1-3-5-11/h1-5,9
    -10,12,14-15,18,24-25H,6-
    8H2,(H,29,30)(H,31,32)(H,
    19,20,21)(H2,26,27,28)/t1
    2-,14-,15-,18-/m1/s1;
    PSPRNONTFBJUDQ-SCFUHWHPSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(O)=O)n2cnc3c(NCCc4ccccc4)
    ncnc23; O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4O
    C(n2cnc1c(ncnc12)NCCc3ccccc3)C(O)C4O; c1
    ccc(cc1)CCNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]
    ([C@@H]([C@H](O4)CO[P@@](=O)(O)O[P@@](=O
    )(O)OP(=O)(O)O)O)O; O[C@H]1[C@@H](O)[C@@
    H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)O[P]
    (O)(O)=O)n2cnc3c(NCCc4ccccc4)ncnc23; c1c
    cc(cc1)CCNc2c3c(ncn2)n(cn3)C4C(C(C(O4)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O    		 N-(2-phenylethyl)adenosine 5'-(tetrahydrogen triphosphate)
    15283
    B45
    CHEMBL328242
    ZINC000026675213    		 5 C28 H27 Cl3 F N3 O InChI=1S/C28H27Cl3FN3O/c1
    -16(2)34-10-8-17(9-11-34)
    18-12-21(20-7-6-19(32)14-
    25(20)31)22-15-33-28(36)3
    5(26(22)13-18)27-23(29)4-
    3-5-24(27)30/h3-7,12-14,1
    6-17H,8-11,15H2,1-2H3,(H,
    33,36);
    KXNNHYBPDFMKQK-UHFFFAOYSA-N    		 Fc1ccc(c(Cl)c1)c2cc(cc4c2CNC(=O)N4c3c(Cl
    )cccc3Cl)C5CCN(C(C)C)CC5; CC(C)N1CCC(CC1
    )c2cc(c3c(c2)N(C(=O)NC3)c4c(cccc4Cl)Cl)c
    5ccc(cc5Cl)F; CC(C)N1CCC(CC1)c2cc3N(C(=O
    )NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl    		 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
    15284
    B46
    CHEMBL1088077
    ZINC000034391153    		 1 C21 H22 N6 O2 S InChI=1S/C21H22N6O2S/c1-2
    -11-29-21(28)23-14-16-12-
    17(26-25-16)18-19(27-9-4-
    3-5-10-27)24-20(30-18)15-
    7-6-8-22-13-15/h1,6-8,12-
    13H,3-5,9-11,14H2,(H,23,2
    8)(H,25,26);
    DJDJEDRAXXHMHQ-UHFFFAOYSA-N    		 O=C(NCc1cc([nH]n1)c2sc(nc2N3CCCCC3)c4ccc
    nc4)OCC#C; O=C(OCC#C)NCc4nnc(c1sc(nc1N2C
    CCCC2)c3cnccc3)c4; C#CCOC(=O)NCc1cc([nH]
    n1)c2c(nc(s2)c3cccnc3)N4CCCCC4    		 prop-2-yn-1-yl {[5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazol-3-yl]methyl}carbamate
    15285
    B47
    CHEMBL1094382
    ZINC000049112450    		 2 C20 H23 N5 O3 S InChI=1S/C20H23N5O3S/c1-2
    8-20(27)21-12-14-11-16(24
    -23-14)17-18(25-9-7-15(26
    )8-10-25)22-19(29-17)13-5
    -3-2-4-6-13/h2-6,11,15,26
    H,7-10,12H2,1H3,(H,21,27)
    (H,23,24);
    GFUMDRBVYNGSBP-UHFFFAOYSA-N    		 O=C(OC)NCc4nnc(c1sc(nc1N2CCC(O)CC2)c3ccc
    cc3)c4; COC(=O)NCc1cc([nH]n1)c2sc(nc2N3C
    CC(O)CC3)c4ccccc4; COC(=O)NCc1cc([nH]n1)
    c2c(nc(s2)c3ccccc3)N4CCC(CC4)O    		 methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
    15286
    B48
    CHEMBL1098685
    ZINC000000121664    		 2 C12 H11 N3 S3 InChI=1S/C12H11N3S3/c1-7-
    11(8-6-10(16-2)15-14-8)18
    -12(13-7)9-4-3-5-17-9/h3-
    6H,1-2H3,(H,14,15);
    QVFLVBFBDVWAJG-UHFFFAOYSA-N    		 CSc1cc([nH]n1)c2sc(nc2C)c3sccc3; s1cccc1
    c2nc(c(s2)c3cc(SC)nn3)C; Cc1c(sc(n1)c2cc
    cs2)c3cc(n[nH]3)SC    		 4-methyl-5-[3-(methylsulfanyl)-1H-pyrazol-5-yl]-2-thiophen-2-yl-1,3-thiazole
    15287
    B49
    CHEMBL535
    DB01268
    ZINC000003964325    		 23 C22 H27 F N4 O2 InChI=1S/C22H27FN4O2/c1-5
    -27(6-2)10-9-24-22(29)20-
    13(3)19(25-14(20)4)12-17-
    16-11-15(23)7-8-18(16)26-
    21(17)28/h7-8,11-12,25H,5
    -6,9-10H2,1-4H3,(H,24,29)
    (H,26,28)/b17-12-;
    WINHZLLDWRZWRT-ATVHPVEESA-N    		 CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C/2C(=O)Nc
    3ccc(F)cc/23)c1C; CCN(CC)CCNC(=O)c1c(c([
    nH]c1C)/C=C\2/c3cc(ccc3NC2=O)F)C; CCN(CC
    )CCNC(=O)c1c(c([nH]c1C)C=C2c3cc(ccc3NC2=
    O)F)C; O=C(NCCN(CC)CC)c1c(c(nc1C)/C=C3/c
    2cc(F)ccc2NC3=O)C; CCN(CC)CCNC(=O)c1c(C)
    [nH]c(C=C2C(=O)Nc3ccc(F)cc23)c1C    		 N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide;
    SUNITINIB
    15288
    B4A
    CHEMBL3770617
    ZINC000653714978    		 6 C25 H26 N8 O2 S2 InChI=1S/C25H26N8O2S2/c34
    -20(15-17-7-3-1-4-8-17)27
    -23-30-29-22(36-23)26-19-
    11-13-33(14-12-19)25-32-3
    1-24(37-25)28-21(35)16-18
    -9-5-2-6-10-18/h1-10,19H,
    11-16H2,(H,26,29)(H,27,30
    ,34)(H,28,31,35);
    MRYCNTHLPRENBA-UHFFFAOYSA-N    		 N(C(Cc1ccccc1)=O)c5nnc(NC2CCN(CC2)c3sc(n
    n3)NC(=O)Cc4ccccc4)s5; O=C(Cc1ccccc1)Nc2
    sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)n
    n2; c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3
    )c4nnc(s4)NC(=O)Cc5ccccc5    		 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
    15289
    B4B
    CHEMBL2385591
    ZINC000096173500    		 4 C25 H22 N6 InChI=1S/C25H22N6/c1-3-21
    (22-4-2-10-27-24(22)5-1)2
    3-16-29-31-17-19(15-28-25
    (23)31)18-6-8-20(9-7-18)3
    0-13-11-26-12-14-30/h1-10
    ,15-17,26H,11-14H2;
    BBDGBGOVJPEFBT-UHFFFAOYSA-N    		 c1cc(c2cccnc2c1)c3cnn4c3ncc(c4)c5ccc(cc5
    )N6CCNCC6; C1CN(CCN1)c2ccc(cc2)c3cnc4n(c
    3)ncc4c5cccc6ncccc56    		 5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
    15290
    B4C
    ZINC000058631997    		 1 C37 H48 N6 O6 InChI=1S/C37H48N6O6/c38-2
    3-11-9-18-29(33(44)36-42-
    28-17-7-8-20-32(28)49-36)
    40-35(46)31(22-21-26-13-3
    -1-4-14-26)41-34(45)30(19
    -10-12-24-39)43-37(47)48-
    25-27-15-5-2-6-16-27/h1-8
    ,13-17,20,29-31,33,44H,9-
    12,18-19,21-25,38-39H2,(H
    ,40,46)(H,41,45)(H,43,47)
    /t29-,30-,31-,33-/m0/s1;
    HJDPWVALYXRQIB-QUUJSONZSA-N    		 NCCCC[CH](NC(=O)[CH](CCc1ccccc1)NC(=O)[C
    H](CCCCN)NC(=O)OCc2ccccc2)[CH](O)c3oc4cc
    ccc4n3; NCCCC[C@H](NC(=O)[C@H](CCc1ccccc
    1)NC(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)[C@
    H](O)c3oc4ccccc4n3; c1ccc(cc1)CCC(C(=O)N
    C(CCCCN)C(c2nc3ccccc3o2)O)NC(=O)C(CCCCN)
    NC(=O)OCc4ccccc4; c1ccc(cc1)CC[C@@H](C(=
    O)N[C@@H](CCCCN)[C@@H](c2nc3ccccc3o2)O)N
    C(=O)[C@H](CCCCN)NC(=O)OCc4ccccc4; O=C(O
    Cc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCCN)C(O)c
    2nc3ccccc3o2)CCc4ccccc4)CCCCN    		 benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate
    15291
    B4D
    ZINC000002037169    		 5 C11 H14 Cl N3 O4 S3 InChI=1S/C11H14ClN3O4S3/c
    1-2-3-20-6-11-14-8-4-7(12
    )9(21(13,16)17)5-10(8)22(
    18,19)15-11/h2,4-5,11,14-
    15H,1,3,6H2,(H2,13,16,17)
    /t11-/m0/s1;
    VGLGVJVUHYTIIU-NSHDSACASA-N    		 C=CCSCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)
    N)Cl; C=CCSC[C@H]1Nc2cc(c(cc2S(=O)(=O)N1
    )S(=O)(=O)N)Cl; N[S](=O)(=O)c1cc2c(N[C@H
    ](CSCC=C)N[S]2(=O)=O)cc1Cl; N[S](=O)(=O)
    c1cc2c(N[CH](CSCC=C)N[S]2(=O)=O)cc1Cl; O
    =S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)CSC
    /C=C)N    		 (3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
    15292
    B4E
    CHEMBL4531690    		 4 C16 H15 Cl N4 O2 InChI=1S/C16H15ClN4O2/c17
    -12-7-11-8-13(9-12)23-6-5
    -22-4-2-18-15-1-3-21-16(2
    0-15)14(11)10-19-21/h1,3,
    7-10H,2,4-6H2,(H,18,20);
    KTSDBMVHAKWDRK-UHFFFAOYSA-N    		 c1cn2c3c(cn2)-c4cc(cc(c4)Cl)OCCOCCNc1n3;
    Clc1cc2OCCOCCNc3ccn4ncc(c(c1)c2)c4n3    		 cyclical inhibitor OD36
    15293
    B4F
    ZINC000098208691    		 1 C33 H32 N4 O8 S InChI=1S/C33H32N4O8S/c38-
    18-6-9-21-25(14-18)45-26-
    15-19(39)7-10-22(26)29(21
    )20-8-5-17(13-23(20)32(42
    )43)31(41)35-12-11-34-28(
    40)4-2-1-3-27-30-24(16-46
    -27)36-33(44)37-30/h5-10,
    13-15,24,27,30,38H,1-4,11
    -12,16H2,(H,34,40)(H,35,4
    1)(H,42,43)(H2,36,37,44)/
    t24-,27-,30-/m0/s1;
    DFUFXKZUEOKPSD-LFERIPGTSA-N    		 OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)
    ccc24)C(=O)NCCNC(=O)CCCC[C@@H]5SC[C@@H]6
    NC(=O)N[C@H]56; O=C1NC2C(SCC2N1)CCCCC(=O
    )NCCNC(=O)c6ccc(C=4c5ccc(O)cc5OC3=CC(=O)
    C=CC3=4)c(C(=O)O)c6; c1cc(c(cc1C(=O)NCCN
    C(=O)CCCCC2C3C(CS2)NC(=O)N3)C(=O)O)C4=C5
    C=CC(=O)C=C5Oc6c4ccc(c6)O; c1cc(c(cc1C(=
    O)NCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC
    (=O)N3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(
    c6)O; OC(=O)c1cc(ccc1C2=C3C=CC(=O)C=C3Oc
    4cc(O)ccc24)C(=O)NCCNC(=O)CCCC[CH]5SC[CH
    ]6NC(=O)N[CH]56    		 biotin-4-fluorescein
    15294
    B4G    		 0 C18 H32 O16 InChI=1S/C18H32O16/c19-1-
    4-7(22)8(23)12(27)17(31-4
    )34-15-6(3-21)32-18(13(28
    )10(15)25)33-14-5(2-20)30
    -16(29)11(26)9(14)24/h4-2
    9H,1-3H2/t4-,5-,6-,7+,8+,
    9-,10-,11-,12-,13-,14+,15
    +,16-,17+,18+/m1/s1;
    FYGDTMLNYKFZSV-XJJKTWKOSA-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[C@
    H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO
    )O)O)O)O; OC[C@H]1O[C@@H](O[C@@H]2[C@H](
    O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@
    H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@H](O
    )[C@@H](O)[C@H]1O; O(C1C(OC(O)C(O)C1O)CO
    )C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO;
    C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(
    C(C3O)O)O)CO)CO)O)O)O)O; OC[CH]1O[CH](O[
    CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[C
    H](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](
    O)[CH]1O    		 GALACTOTRIOSE;
    BETA-1,4-GALACTOTRIOSIDE
    15295
    B4H
    ZINC000584905519    		 1 C8 H6 N2 O3 InChI=1S/C8H6N2O3/c1-9-8(
    11)6-3-2-4-7(5-6)10(12)13
    /h2-5H,1H2;
    JQVXMNLKFSQZAT-UHFFFAOYSA-N    		 O=[N+](c1cc(ccc1)C(=O)\N=C)[O-]; C=NC(=O
    )c1cccc(c1)[N+](=O)[O-]; [O-][N+](=O)c1c
    ccc(c1)C(=O)N=C    		 N-methylidene-3-nitrobenzamide
    15296
    B4I
    CHEMBL5183820    		 1 C27 H26 Cl2 N2 O6 InChI=1S/C27H26Cl2N2O6/c2
    8-21-11-20(12-22(29)14-21
    )25(16-32)37-24-7-4-10-30
    (26(24)17-5-2-1-3-6-17)15
    -19-9-8-18(27(33)34)13-23
    (19)31(35)36/h1-3,5-6,8-9
    ,11-14,24-26,32H,4,7,10,1
    5-16H2,(H,33,34)/t24-,25+
    ,26-/m0/s1;
    REDPQDQMPNUDEP-NXCFDTQHSA-N    		 Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2[
    N+]([O-])=O)C(=O)O)C1c1ccccc1; c1ccc(cc1
    )[C@H]2[C@H](CCCN2Cc3ccc(cc3[N+](=O)[O-]
    )C(=O)O)O[C@H](CO)c4cc(cc(c4)Cl)Cl; OC[C
    @@H](O[C@H]1CCCN(Cc2ccc(cc2[N+]([O-])=O)
    C(O)=O)[C@H]1c3ccccc3)c4cc(Cl)cc(Cl)c4;
    OC[CH](O[CH]1CCCN(Cc2ccc(cc2[N+]([O-])=O
    )C(O)=O)[CH]1c3ccccc3)c4cc(Cl)cc(Cl)c4;
    c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3[N+](=O)[O-
    ])C(=O)O)OC(CO)c4cc(cc(c4)Cl)Cl    		 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid
    15297
    B4J    		 4 C24 H26 N4 O4 S InChI=1S/C24H26N4O4S/c1-2
    8-10-9-18-21(14-28)33-24(
    26-18)27-23(30)16-6-4-5-1
    5(11-16)13-25-22(29)17-7-
    8-19(31-2)20(12-17)32-3/h
    4-8,11-12H,9-10,13-14H2,1
    -3H3,(H,25,29)(H,26,27,30
    );
    FDNORQUIWSIWKF-UHFFFAOYSA-N    		 c1(cc(ccc1OC)C(NCc2cccc(c2)C(Nc4nc3CCN(C
    c3s4)C)=O)=O)OC; CN1CCc2c(sc(n2)NC(=O)c3
    cccc(c3)CNC(=O)c4ccc(c(c4)OC)OC)C1; COc1
    ccc(cc1OC)C(=O)NCc2cccc(c2)C(=O)Nc3sc4CN
    (C)CCc4n3    		 3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide
    15298
    B4K    		 2 C14 H12 N4 O3 InChI=1S/C14H12N4O3/c1-7(
    19)15-13-9-3-4-10(16-14(9
    )18-17-13)8-2-5-11(20)12(
    21)6-8/h2-6,20-21H,1H3,(H
    2,15,16,17,18,19);
    ZIVJGKMCTSKCAR-UHFFFAOYSA-N    		 CC(=O)Nc1c2ccc(nc2[nH]n1)c3ccc(c(c3)O)O;
    CC(=O)Nc1n[nH]c2nc(ccc12)c3ccc(O)c(O)c3    		 ~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide
    15299
    B4L
    CHEMBL4449886    		 2 C13 H19 N5 O InChI=1S/C13H19N5O/c1-17-
    7-3-4-9(8-17)15-13-16-10-
    5-6-14-11(10)12(19)18(13)
    2/h5-6,9,14H,3-4,7-8H2,1-
    2H3,(H,15,16)/t9-/m1/s1;
    DIBDHOFCFXCFCB-SECBINFHSA-N    		 CN1CCCC(C1)NC2=Nc3cc[nH]c3C(=O)N2C; CN1C
    CC[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C; CN1C
    CC[CH](C1)NC2=Nc3cc[nH]c3C(=O)N2C    		 3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
    15300
    B4M    		 0 C H Br3 InChI=1S/CHBr3/c2-1(3)4/h
    1H;
    DIKBFYAXUHHXCS-UHFFFAOYSA-N    		 C(Br)(Br)Br; BrC(Br)Br tris(bromanyl)methane;
    Bromoform
    15301
    B4N
    CHEMBL1231178
    DB07418
    ZINC000001529745    		 1 C12 H9 N2 O8 P InChI=1S/C12H9N2O8P/c15-1
    3(16)9-1-5-11(6-2-9)21-23
    (19,20)22-12-7-3-10(4-8-1
    2)14(17)18/h1-8H,(H,19,20
    );
    MHSVUSZEHNVFKW-UHFFFAOYSA-N    		 c1cc(ccc1[N+](=O)[O-])OP(=O)(O)Oc2ccc(cc
    2)[N+](=O)[O-]; [O-][N+](=O)c2ccc(OP(=O)
    (Oc1ccc(cc1)[N+]([O-])=O)O)cc2; O[P](=O)
    (Oc1ccc(cc1)[N+]([O-])=O)Oc2ccc(cc2)[N+]
    ([O-])=O    		 bis(4-nitrophenyl) hydrogen phosphate
    15302
    B4O
    CHEMBL1413
    DB01188
    ZINC000000001145    		 3 C12 H17 N O2 InChI=1S/C12H17NO2/c1-9-7
    -11(13(15)12(14)8-9)10-5-
    3-2-4-6-10/h7-8,10,15H,2-
    6H2,1H3;
    SCKYRAXSEDYPSA-UHFFFAOYSA-N    		 CC1=CC(=O)N(O)C(=C1)C2CCCCC2; CC1=CC(=O)
    N(C(=C1)C2CCCCC2)O    		 6-cyclohexyl-4-methyl-1-oxidanyl-pyridin-2-one
    15303
    B4P
    CHEMBL339385
    ZINC000096014967    		 38 C20 H28 N10 O19 P4 InChI=1S/C20H28N10O19P4/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-13(33)11(31)7(4
    5-19)1-43-50(35,36)47-52(
    39,40)49-53(41,42)48-51(3
    7,38)44-2-8-12(32)14(34)2
    0(46-8)30-6-28-10-16(22)2
    4-4-26-18(10)30/h3-8,11-1
    4,19-20,31-34H,1-2H2,(H,3
    5,36)(H,37,38)(H,39,40)(H
    ,41,42)(H2,21,23,25)(H2,2
    2,24,26)/t7-,8-,11-,12-,1
    3-,14-,19-,20-/m1/s1;
    YOAHKNVSNCMZGQ-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=
    O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([
    C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N; Nc1nc
    nc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O
    [P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C
    @H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)nc
    nc56)[C@@H](O)[C@H]3O; Nc1ncnc2n(cnc12)[
    CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)
    (=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4
    O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; c1nc(c
    2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(
    O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c
    5ncnc6N)O)O)O)O)N    		 BIS(ADENOSINE)-5'-TETRAPHOSPHATE
    15304
    B4Q    		 2 C25 H27 N3 InChI=1S/C25H27N3/c1-3-20
    -8-4-5-9-22(20)21-13-12-1
    9(16-18(21)2)17-26-15-14-
    25-27-23-10-6-7-11-24(23)
    28-25/h4-13,16,26H,3,14-1
    5,17H2,1-2H3,(H,27,28);
    RSVKXSDKUVRNRZ-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(cc2C)CNCCc3[nH]c4ccccc4n
    3; CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)
    cc2C    		 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine;
    CAM4739
    15305
    B4R    		 2 C28 H39 B N2 O9 S InChI=1S/C28H39BN2O9S/c1-
    19(2)17-31(41(36,37)22-10
    -8-21(9-11-22)29(34)35)18
    -25(32)24(16-20-6-4-3-5-7
    -20)30-28(33)40-26-13-15-
    39-27-23(26)12-14-38-27/h
    3-11,19,23-27,32,34-35H,1
    2-18H2,1-2H3,(H,30,33)/t2
    3-,24-,25+,26-,27+/m0/s1;
    LVYBBLQFCOXKLU-UIPNDDLNSA-N    		 B(c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(C(Cc2cc
    ccc2)NC(=O)OC3CCOC4C3CCO4)O)(O)O; B(c1cc
    c(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)
    NC(=O)O[C@H]3CCO[C@@H]4[C@H]3CCO4)O)CC(C
    )C)(O)O; CC(C)CN(C[CH](O)[CH](Cc1ccccc1)
    NC(=O)O[CH]2CCO[CH]3OCC[CH]23)[S](=O)(=O
    )c4ccc(cc4)B(O)O; O=S(=O)(N(CC(O)C(NC(OC
    1CCOC2C1CCO2)=O)Cc3ccccc3)CC(C)C)c4ccc(c
    c4)B(O)O; CC(C)CN(C[C@@H](O)[C@H](Cc1ccc
    cc1)NC(=O)O[C@H]2CCO[C@H]3OCC[C@@H]23)[S
    ](=O)(=O)c4ccc(cc4)B(O)O    		 {4-[{(2R,3S)-3-[({[(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid
    15306
    B4S
    CHEMBL450994
    ZINC000040836559    		 1 C13 H9 F4 N O2 S InChI=1S/C13H9F4NO2S/c14-
    12-7-9(3-6-11(12)13(15,16
    )17)8-1-4-10(5-2-8)21(18,
    19)20/h1-7H,(H2,18,19,20);
    UEPKMFLFRNDVAW-UHFFFAOYSA-N    		 c1cc(ccc1c2ccc(c(c2)F)C(F)(F)F)S(=O)(=O)
    N; O=S(=O)(N)c2ccc(c1ccc(c(F)c1)C(F)(F)F
    )cc2; N[S](=O)(=O)c1ccc(cc1)c2ccc(c(F)c2
    )C(F)(F)F    		 3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide
    15307
    B4T    		 5 C63 H94 O33 S4 InChI=1S/C63H94O33S4/c1-7
    9-2-3-80-4-5-81-6-7-82-8-
    9-83-10-11-84-12-13-85-14
    -15-86-16-17-87-18-19-88-
    20-21-89-22-23-90-24-25-9
    1-26-27-92-28-29-93-30-31
    -94-32-33-95-34-35-96-63-
    54-38-52-44-57(98(70,71)7
    2)42-50(61(52)65)36-48-40
    -56(97(67,68)69)41-49(60(
    48)64)37-51-43-58(99(73,7
    4)75)45-53(62(51)66)39-55
    (63)47-59(46-54)100(76,77
    )78/h40-47,64-66H,2-39H2,
    1H3,(H,67,68,69)(H,70,71,
    72)(H,73,74,75)(H,76,77,7
    8);
    QUVJUGVZQDFGJT-UHFFFAOYSA-N    		 COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    OCCOCCOCCOCCOc1c2cc(cc1Cc3cc(cc(c3O)Cc4c
    c(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O
    )(=O)O)S(=O)(=O)O)S(=O)(=O)O; O=S(O)(=O)
    c1cc3c(c(c1)Cc2cc(cc(c2O)Cc5c(c(Cc4c(c(C
    3)cc(S(=O)(O)=O)c4)OCCOCCOCCOCCOCCOCCOCC
    OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc(S(O)
    (=O)=O)c5)O)S(O)(=O)=O)O; COCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc
    1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[
    S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(
    =O)=O)c3O)[S](O)(=O)=O    		 mono-PEGylated sulfonatocalix[4]arene
    15308
    B4U
    CHEMBL5190750    		 2 C23 H31 F N8 O InChI=1S/C23H31FN8O/c1-15
    (24)13-31-11-6-18-19(21(3
    1)33)20(29-23(2)7-8-23)28
    -22(27-18)26-16-12-25-32(
    14-16)17-4-9-30(3)10-5-17
    /h6,11-12,14-15,17H,4-5,7
    -10,13H2,1-3H3,(H2,26,27,
    28,29)/t15-/m0/s1;
    AQXBTRKLRVCCRH-HNNXBMFYSA-N    		 CC(CN1C=Cc2c(c(nc(n2)Nc3cnn(c3)C4CCN(CC4
    )C)NC5(CC5)C)C1=O)F; C[C@@H](CN1C=Cc2c(c
    (nc(n2)Nc3cnn(c3)C4CCN(CC4)C)NC5(CC5)C)C
    1=O)F; C[CH](F)CN1C=Cc2nc(Nc3cnn(c3)C4CC
    N(C)CC4)nc(NC5(C)CC5)c2C1=O; C[C@H](F)CN
    1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)
    CC5)c2C1=O    		 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
    15309
    B4V
    CHEMBL3680720
    ZINC000167955271    		 4 C21 H22 N10 O3 S InChI=1S/C21H22N10O3S/c1-
    11-16(26-29-31(11)18-17(2
    2)27-34-28-18)20(33)23-9-
    12-4-3-5-13(8-12)19(32)25
    -21-24-14-6-7-30(2)10-15(
    14)35-21/h3-5,8H,6-7,9-10
    H2,1-2H3,(H2,22,27)(H,23,
    33)(H,24,25,32);
    UWMBHECVAPWYPU-UHFFFAOYSA-N    		 Cc1c(nnn1c2c(non2)N)C(=O)NCc3cccc(c3)C(=
    O)Nc4nc5c(s4)CN(CC5)C; CN1CCc2nc(NC(=O)c
    3cccc(CNC(=O)c4nnn(c4C)c5nonc5N)c3)sc2C1
    ; c15CN(CCc1nc(NC(c4cccc(CNC(c2c(C)n(nn2
    )c3nonc3N)=O)c4)=O)s5)C    		 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)-1H-1,2,3-triazole-4-carboxamide
    15310
    B4W
    CHEMBL1231179    		 1 C18 H18 N4 O InChI=1S/C18H18N4O/c23-16
    -8-4-2-6-14(16)18-21-15-7
    -3-1-5-13(15)17(22-18)20-
    12-9-10-19-11-12/h1-8,12,
    19,23H,9-11H2,(H,20,21,22
    )/t12-/m0/s1;
    XVURFLCQTYKQLW-LBPRGKRZSA-N    		 Oc1ccccc1c2nc(N[C@H]3CCNC3)c4ccccc4n2; c
    1ccc2c(c1)c(nc(n2)c3ccccc3O)NC4CCNC4; c1
    ccc2c(c1)c(nc(n2)c3ccccc3O)N[C@H]4CCNC4;
    Oc1ccccc1c2nc(N[CH]3CCNC3)c4ccccc4n2; n
    1c(nc3c(c1NC2CCNC2)cccc3)c4ccccc4O    		 2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL
    15311
    B4X    		 3 C82 H132 O42 S4 InChI=1S/C82H132O42S4/c1-
    97-3-5-99-7-9-101-11-13-1
    03-15-17-105-19-21-107-23
    -25-109-27-29-111-31-33-1
    13-35-37-115-39-41-117-43
    -45-119-47-49-121-51-53-1
    23-81-71-55-67-59-75(125(
    85,86)87)61-69(79(67)83)5
    7-73-65-78(128(94,95)96)6
    6-74(58-70-62-76(126(88,8
    9)90)60-68(80(70)84)56-72
    (81)64-77(63-71)127(91,92
    )93)82(73)124-54-52-122-5
    0-48-120-46-44-118-42-40-
    116-38-36-114-34-32-112-3
    0-28-110-26-24-108-22-20-
    106-18-16-104-14-12-102-1
    0-8-100-6-4-98-2/h59-66,8
    3-84H,3-58H2,1-2H3,(H,85,
    86,87)(H,88,89,90)(H,91,9
    2,93)(H,94,95,96);
    MKSFWBWWAOGRDH-UHFFFAOYSA-N    		 COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC
    Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2
    )[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4OCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[S](O
    )(=O)=O)c3O)[S](O)(=O)=O; COCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2cc(cc1Cc3
    cc(cc(c3O)Cc4cc(cc(c4OCCOCCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOC)Cc5cc(cc(c5O)C2)S
    (=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O
    )O    		 di-PEGylated sulfonatocalix[4]arene
    15312
    B4Y
    CHEMBL3700932
    ZINC000141656074    		 4 C28 H30 N6 O2 S InChI=1S/C28H30N6O2S/c1-3
    3(2)22-11-12-23-25(16-22)
    37-27(31-23)32-26(35)20-8
    -4-7-19(15-20)24-10-5-13-
    34(24)28(36)30-21-9-3-6-1
    8(14-21)17-29/h3-4,6-9,14
    -15,22,24H,5,10-13,16H2,1
    -2H3,(H,30,36)(H,31,32,35
    )/t22-,24+/m0/s1;
    HOQOXPZIFORKKX-LADGPHEKSA-N    		 CN(C)C1CCc2c(sc(n2)NC(=O)c3cccc(c3)C4CCC
    N4C(=O)Nc5cccc(c5)C#N)C1; CN(C)[C@H]1CCc
    2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5c
    ccc(c5)C#N)sc2C1; n1c5c(sc1NC(c4cccc(C2C
    CCN2C(Nc3cc(C#N)ccc3)=O)c4)=O)CC(CC5)N(C
    )C; CN(C)[CH]1CCc2nc(NC(=O)c3cccc(c3)[CH
    ]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1; CN(C)[
    C@H]1CCc2c(sc(n2)NC(=O)c3cccc(c3)[C@H]4C
    CCN4C(=O)Nc5cccc(c5)C#N)C1    		 (2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide
    15313
    B4Z
    CHEMBL148132
    ZINC000027554878    		 1 C18 H19 N3 O2 S InChI=1S/C18H19N3O2S/c22-
    24(23,18-8-4-7-16-14-19-1
    0-9-17(16)18)21-12-11-20-
    13-15-5-2-1-3-6-15/h1-10,
    14,20-21H,11-13H2;
    ZTJCSTLGCMXYAT-UHFFFAOYSA-N    		 O=[S](=O)(NCCNCc1ccccc1)c2cccc3cnccc23;
    c1ccc(cc1)CNCCNS(=O)(=O)c2cccc3c2ccnc3    		 ~{N}-[2-[(phenylmethyl)amino]ethyl]isoquinoline-5-sulfonamide
    15314
    B50
    CHEMBL2063880
    ZINC000084669251    		 1 C29 H37 Cl N4 O3 InChI=1S/C29H37ClN4O3/c1-
    32-16-18-33(19-17-32)14-5
    -13-31-29(37)28-27(23-6-3
    -2-4-7-23)26(22-8-10-24(3
    0)11-9-22)20-34(28)15-12-
    25(36)21-35/h2-4,6-11,20,
    25,35-36H,5,12-19,21H2,1H
    3,(H,31,37)/t25-/m0/s1;
    DXJMWRCEEVNUJU-VWLOTQADSA-N    		 CN1CCN(CC1)CCCNC(=O)c2c(c(cn2CC[C@@H](CO
    )O)c3ccc(cc3)Cl)c4ccccc4; CN1CCN(CC1)CCC
    NC(=O)c2c(c(cn2CCC(CO)O)c3ccc(cc3)Cl)c4c
    cccc4; CN1CCN(CCCNC(=O)c2n(CC[CH](O)CO)c
    c(c3ccc(Cl)cc3)c2c4ccccc4)CC1; CN1CCN(CC
    CNC(=O)c2n(CC[C@H](O)CO)cc(c3ccc(Cl)cc3)
    c2c4ccccc4)CC1; Clc1ccc(cc1)c3c(c2ccccc2
    )c(n(c3)CCC(O)CO)C(=O)NCCCN4CCN(CC4)C    		 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide
    15315
    B51    		 0 FE3 NI S4 InChI=1S/3Fe.Ni.4S;
    SEEZYPKDPRYISB-UHFFFAOYSA-N    		 [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Ni]45;
    S|12[Fe]|3S|4[Fe]|1S5|[Fe]2S|3[Ni]|45    		 NICKEL/IRON/SULFUR CLUSTER
    15316
    B52
    ZINC000039233407    		 2 C10 H11 N5 O4 InChI=1S/C10H11N5O4/c1-3(
    9(18)19)5-6(16)4-7(15(2)1
    4-5)12-10(11)13-8(4)17/h3
    H,1-2H3,(H,18,19)(H3,11,1
    2,13,17)/t3-/m1/s1;
    XUKTUWRGSZSUGO-GSVOUGTGSA-N    		 O=C(O)C(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)C
    ; C[CH](C(O)=O)C1=NN(C)C2=C(C(=O)NC(=N2)
    N)C1=O; C[C@@H](C(O)=O)C1=NN(C)C2=C(C(=O
    )NC(=N2)N)C1=O; C[C@H](C1=NN(C2=C(C1=O)C
    (=O)NC(=N2)N)C)C(=O)O; CC(C1=NN(C2=C(C1=
    O)C(=O)NC(=N2)N)C)C(=O)O    		 (2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid
    15317
    B53
    CHEMBL291324
    ZINC000018038301    		 2 C4 H5 N5 O2 InChI=1S/C4H5N5O2/c5-2-1(
    9-11)3(10)8-4(6)7-2/h(H5,
    5,6,7,8,10);
    HVMRLFSFHWCUCG-UHFFFAOYSA-N    		 O=C1C(N=O)=C(N=C(N)N1)N; NC1=NC(=C(N=O)C
    (=O)N1)N; C1(=C(N=C(NC1=O)N)N)N=O    		 2,6-diamino-5-nitrosopyrimidin-4(3H)-one
    15318
    B54
    CHEMBL161604
    ZINC000027738522    		 2 C14 H15 N5 O5 InChI=1S/C14H15N5O5/c15-1
    4-17-11(10(19-23)12(20)18
    -14)16-6-1-7-24-9-4-2-8(3
    -5-9)13(21)22/h2-5H,1,6-7
    H2,(H,21,22)(H4,15,16,17,
    18,20);
    DEMFGJNJURCTNT-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)O)OCCCNC2=C(C(=O)NC(=N2)N)
    N=O; NC1=NC(=C(N=O)C(=O)N1)NCCCOc2ccc(cc
    2)C(O)=O; O=C1C(N=O)=C(N=C(N)N1)NCCCOc2c
    cc(C(=O)O)cc2    		 4-{3-[(2-amino-5-nitroso-6-oxo-1,6-dihydropyrimidin-4-yl)amino]propoxy}benzoic acid
    15319
    B55
    CHEMBL178006
    ZINC000006661769    		 8 C5 H5 N5 O S InChI=1S/C5H5N5OS/c6-4-8-
    2-1(3(11)10-4)7-5(12)9-2/
    h(H5,6,7,8,9,10,11,12);
    JHEKNTQSGTVPAO-UHFFFAOYSA-N    		 c12c([nH]c(n1)S)N=C(NC2=O)N; NC1=Nc2[nH]
    c(S)nc2C(=O)N1; O=C1c2nc(S)nc2N=C(N1)N    		 2-amino-8-sulfanyl-1,9-dihydro-6H-purin-6-one;
    2-amino-8-mercapto-1H-purin-6(9H)-one
    15320
    B56
    CHEMBL577547
    ZINC000005502659    		 2 C8 H9 N5 O3 InChI=1S/C8H9N5O3/c1-13-2
    -3(7(15)16)10-4-5(13)11-8
    (9)12-6(4)14/h2H2,1H3,(H,
    15,16)(H3,9,11,12,14);
    LLLLJZKILITAII-UHFFFAOYSA-N    		 O=C1NC(=NC=2N(CC(=NC1=2)C(=O)O)C)N; CN1C
    C(=NC2=C1N=C(NC2=O)N)C(=O)O; CN1CC(=NC2=
    C1N=C(N)NC2=O)C(O)=O    		 2-amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxylic acid
    15321
    B57
    CHEMBL571066
    ZINC000016989893    		 4 C4 H5 N5 O3 InChI=1S/C4H5N5O3/c5-2-1(
    9(11)12)3(10)8-4(6)7-2/h(
    H5,5,6,7,8,10);
    XNFGVBWYGFPSDN-UHFFFAOYSA-N    		 C1(=C(N=C(NC1=O)N)N)[N+](=O)[O-]; NC1=NC
    (=C(C(=O)N1)[N+]([O-])=O)N; O=C1C([N+]([
    O-])=O)=C(N=C(N)N1)N    		 2,6-diamino-5-nitropyrimidin-4(3H)-one
    15322
    B58
    CHEMBL566922
    ZINC000006057084    		 2 C5 H6 N6 InChI=1S/C5H6N6/c6-4-2-3(
    9-1-8-2)5(7)11-10-4/h1H,(
    H2,6,10)(H2,7,11)(H,8,9);
    UMLCZSAOYUCVKU-UHFFFAOYSA-N    		 n1nc(c2ncnc2c1N)N; c1[nH]c2c(n1)c(nnc2N)
    N; Nc1nnc(N)c2nc[nH]c12    		 1H-imidazo[4,5-d]pyridazine-4,7-diamine
    15323
    B59
    CHEMBL567562
    ZINC000100713968    		 1 C9 H8 N4 O4 InChI=1S/C9H8N4O4/c1-12-6
    -5(8(16)13(2)9(12)17)10-4
    (3-14)7(15)11-6/h3H,1-2H3
    ,(H,11,15);
    LVJCGSZYPTZSMO-UHFFFAOYSA-N    		 CN1C2=C(C(=O)N(C1=O)C)N=C(C(=O)N2)C=O; C
    N1C(=O)N(C)C2=C(N=C(C=O)C(=O)N2)C1=O; O=
    C1N(C(=O)N(C=2NC(=O)C(=NC1=2)C=O)C)C    		 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde
    15324
    B5A
    CHEMBL2030559
    ZINC000084669498    		 3 C11 H16 N6 InChI=1S/C11H16N6/c12-10-
    9-5-16-17(11(9)15-7-14-10
    )6-8-1-3-13-4-2-8/h5,7-8,
    13H,1-4,6H2,(H2,12,14,15);
    WIWYTHZSXOQVGK-UHFFFAOYSA-N    		 c1c2c(ncnc2n(n1)CC3CCNCC3)N; Nc1ncnc2n(C
    C3CCNCC3)ncc12; n1c(c2c(nc1)n(nc2)CC3CCN
    CC3)N    		 1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    15325
    B5B
    ZINC000065536674    		 2 C19 H24 N4 InChI=1S/C19H24N4/c1-16(2
    )13-18-19(17-7-4-3-5-8-17
    )21-15-23(18)11-6-10-22-1
    2-9-20-14-22/h3-5,7-9,12,
    14-16H,6,10-11,13H2,1-2H3;
    WJQVYWBLSJRHQE-UHFFFAOYSA-N    		 CC(C)Cc1c(ncn1CCCn2ccnc2)c3ccccc3; CC(C)
    Cc1n(CCCn2ccnc2)cnc1c3ccccc3    		 1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-imidazole
    15326
    B5C
    CHEMBL5171584
    ZINC000000103064    		 3 C9 H6 O4 S InChI=1S/C9H6O4S/c1-5(10)
    12-6-2-3-7-8(4-6)14-9(11)
    13-7/h2-4H,1H3;
    GBLGMSCMLNOGSY-UHFFFAOYSA-N    		 C2(Sc1cc(OC(C)=O)ccc1O2)=O; CC(=O)Oc1ccc
    2c(c1)SC(=O)O2; CC(=O)Oc1ccc2OC(=O)Sc2c1    		 2-oxo-2H-1,3-benzoxathiol-5-yl acetate
    15327
    B5D
    ZINC000003800839    		 5 C8 H9 Cl N2 O2 S InChI=1S/C8H9ClN2O2S/c1-5
    -10-7-3-2-6(9)4-8(7)14(12
    ,13)11-5/h2-5,10-11H,1H3/
    t5-/m0/s1;
    VZRNTCHTJRLTMU-YFKPBYRVSA-N    		 CC1Nc2ccc(cc2S(=O)(=O)N1)Cl; C[C@H]1Nc2c
    cc(cc2S(=O)(=O)N1)Cl; Clc1ccc2c(c1)S(=O)
    (=O)NC(N2)C; C[CH]1Nc2ccc(Cl)cc2[S](=O)(
    =O)N1; C[C@H]1Nc2ccc(Cl)cc2[S](=O)(=O)N1    		 (3S)-7-chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
    15328
    B5E    		 7 C25 H24 F3 N3 InChI=1S/C25H24F3N3/c1-2-
    18-7-3-4-8-19(18)20-12-11
    -17(15-21(20)25(26,27)28)
    16-29-14-13-24-30-22-9-5-
    6-10-23(22)31-24/h3-12,15
    ,29H,2,13-14,16H2,1H3,(H,
    30,31);
    VVMDVSURHYWQPU-UHFFFAOYSA-N    		 CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2
    C(F)(F)F; CCc1ccccc1c2ccc(cc2C(F)(F)F)CN
    CCc3[nH]c4ccccc4n3    		 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-(trifluoromethyl)phenyl]methyl]ethanamine
    15329
    B5F
    CHEMBL5092991    		 1 C12 H15 O20 P5 InChI=1S/C12H15O20P5/c13-
    33(14,15)28-7-1-6(2-8(3-7
    )29-34(16,17)18)12-10(31-
    36(22,23)24)4-9(30-35(19,
    20)21)5-11(12)32-37(25,26
    )27/h1-5H,(H2,13,14,15)(H
    2,16,17,18)(H2,19,20,21)(
    H2,22,23,24)(H2,25,26,27);
    ZCSNVIKBMFGCLE-UHFFFAOYSA-N    		 O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(c(O[P](O
    )(O)=O)c1)c2cc(O[P](O)(O)=O)cc(O[P](O)(O
    )=O)c2; O=P(O)(O)Oc2cc(c1c(OP(=O)(O)O)cc
    (OP(=O)(O)O)cc1OP(=O)(O)O)cc(OP(=O)(O)O)
    c2; c1c(cc(cc1OP(=O)(O)O)OP(=O)(O)O)c2c(
    cc(cc2OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O    		 BIPHENYL 2,3',4,5',6-PENTAKISPHOSPHATE
    15330
    B5G
    CHEMBL3700973
    ZINC000113564802    		 4 C26 H26 N6 O2 S InChI=1S/C26H26N6O2S/c1-3
    1-12-10-21-23(16-31)35-25
    (29-21)30-24(33)19-7-3-6-
    18(14-19)22-9-4-11-32(22)
    26(34)28-20-8-2-5-17(13-2
    0)15-27/h2-3,5-8,13-14,22
    H,4,9-12,16H2,1H3,(H,28,3
    4)(H,29,30,33)/t22-/m1/s1;
    WSCPCHMPNPSKDY-JOCHJYFZSA-N    		 CN1CCc2nc(NC(=O)c3cccc(c3)[CH]4CCCN4C(=O
    )Nc5cccc(c5)C#N)sc2C1; C1Cc5c(CN1C)sc(NC
    (c2cccc(c2)C4CCCN4C(Nc3cc(C#N)ccc3)=O)=O
    )n5; CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)C4CC
    CN4C(=O)Nc5cccc(c5)C#N)C1; CN1CCc2nc(NC(
    =O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)
    C#N)sc2C1; CN1CCc2c(sc(n2)NC(=O)c3cccc(c
    3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)C1    		 (2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
    15331
    B5H
    CHEMBL39848
    ZINC000016386114    		 1 C10 H7 Br N2 O2 InChI=1S/C10H7BrN2O2/c11-
    7-3-1-2-6(4-7)5-8-9(14)13
    -10(15)12-8/h1-5H,(H2,12,
    13,14,15)/b8-5-;
    CFJZPYYYXHXWSB-YVMONPNESA-N    		 c1cc(cc(c1)Br)C=C2C(=O)NC(=O)N2; Brc1ccc
    c(c1)C=C2NC(=O)NC2=O; c1cc(cc(c1)Br)/C=C
    \2/C(=O)NC(=O)N2; Brc1cccc(c1)\C=C2/NC(=
    O)NC2=O; O=C2NC(=C\c1cc(Br)ccc1)/C(=O)N2    		 (5Z)-5-[(3-bromophenyl)methylidene]imidazolidine-2,4-dione
    15332
    B5I    		 0 C8 H17 N O2 InChI=1S/C8H17NO2/c1-3-5-
    8(9,6-4-2)7(10)11/h3-6,9H
    2,1-2H3,(H,10,11);
    CZHCGMZJLLOYJW-UHFFFAOYSA-N    		 CCCC(CCC)(C(=O)O)N; CCCC(N)(CCC)C(O)=O;
    CCCC(N)(CCC)C(=O)O    		 2-propyl-L-norvaline
    15333
    B5J
    CHEMBL1179021
    ZINC000042784648    		 2 C19 H18 P InChI=1S/C19H18P/c1-20(17
    -11-5-2-6-12-17,18-13-7-3
    -8-14-18)19-15-9-4-10-16-
    19/h2-16H,1H3/q+1;
    AZFQCTBZOPUVOW-UHFFFAOYSA-N    		 C[P+](c1ccccc1)(c2ccccc2)c3ccccc3; C[P+]
    (c1ccccc1)(c1ccccc1)c1ccccc1    		 methyltriphenylphosphonium
    15334
    B5K
    ZINC000113887672    		 1 C23 H21 Cl F3 N3 O4 InChI=1S/C23H21ClF3N3O4/c
    1-23(2,3)29-21(32)20(30(1
    0-31)9-11-6-14(25)18(27)1
    5(26)7-11)17-13-5-4-12(24
    )8-16(13)28-19(17)22(33)3
    4/h4-8,10,20,28H,9H2,1-3H
    3,(H,29,32)(H,33,34)/t20-
    /m1/s1;
    FZINKXKQKUDBDP-HXUWFJFHSA-N    		 CC(C)(C)NC(=O)[C@H](N(Cc1cc(F)c(F)c(F)c1
    )C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O; CC(C)
    (C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(
    Cc3cc(c(c(c3)F)F)F)C=O; CC(C)(C)NC(=O)[C
    @@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3cc(
    c(c(c3)F)F)F)C=O; CC(C)(C)NC(=O)[CH](N(C
    c1cc(F)c(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)cc
    c23)C(O)=O    		 3-[(1~{R})-2-(~{tert}-butylamino)-1-[methanoyl-[[3,4,5-tris(fluoranyl)phenyl]methyl]amino]-2-oxidanylidene-ethyl]-6-chloranyl-1~{H}-indole-2-carboxylic acid
    15335
    B5L    		 2 C13 H38 N5 InChI=1S/C13H34N5/c14-6-1
    -2-10-18(11-3-7-15,12-4-8
    -16)13-5-9-17/h1-17H2/q+1
    /p+4;
    FMTAVYOBEGHWPT-UHFFFAOYSA-R    		 C(CC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+])
    C[NH3+]; [NH3+]CCCC[N+](CCC[NH3+])(CCC[N
    H3+])CCC[NH3+]; C([N+](CCC[NH3+])(CCC[NH
    3+])CCC[NH3+])CCC[NH3+]    		 N~1~,N~1~,N~1~-tris(3-azaniumylpropyl)butane-1,4-diaminium;
    N4-bis(aminopropyl)spermidine
    15336
    B5M    		 1 C18 H20 N5 O9 P InChI=1S/C18H20N5O9P/c1-8
    -3-2-4-9(24)11(8)18(27)32
    -33(28,29)30-5-10-13(25)1
    4(26)17(31-10)23-7-22-12-
    15(19)20-6-21-16(12)23/h2
    -4,6-7,10,13-14,17,24-26H
    ,5H2,1H3,(H,28,29)(H2,19,
    20,21)/t10-,13+,14+,17+/m
    0/s1;
    YIFBGYAAIZMTKM-NBCLGQJJSA-N    		 Cc1cccc(c1C(=O)OP(=O)(O)OCC2C(C(C(O2)n3c
    nc4c3ncnc4N)O)O)O; Cc1cccc(O)c1C(=O)O[P]
    (O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4
    c(N)ncnc34; C2(COP(OC(=O)c1c(C)cccc1O)(=
    O)O)OC(C(C2O)O)n4cnc3c(N)ncnc34; Cc1cccc
    (c1C(=O)OP(=O)(O)OC[C@H]2[C@H]([C@H]([C@
    @H](O2)n3cnc4c3ncnc4N)O)O)O; Cc1cccc(O)c
    1C(=O)O[P](O)(=O)OC[C@@H]2O[C@H]([C@H](O
    )[C@@H]2O)n3cnc4c(N)ncnc34    		 9-(5-O-{(S)-hydroxy[(2-hydroxy-6-methylbenzene-1-carbonyl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine
    15337
    B5N
    CHEMBL4214383
    ZINC000016580639    		 2 C19 H21 F N2 O InChI=1S/C19H21FN2O/c1-15
    -4-2-3-5-18(15)19(23)22-1
    2-10-21(11-13-22)14-16-6-
    8-17(20)9-7-16/h2-9H,10-1
    4H2,1H3;
    UONQPTDUVPPQHY-UHFFFAOYSA-N    		 Cc1ccccc1C(=O)N2CCN(CC2)Cc3ccc(F)cc3; Cc
    1ccccc1C(=O)N2CCN(CC2)Cc3ccc(cc3)F    		 [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylphenyl)methanone
    15338
    B5O    		 1 C22 H20 F3 N3 O2 InChI=1S/C22H20F3N3O2/c1-
    11(2)13-6-19-22(20(30)7-1
    3)26-27-28(19)14-8-17(24)
    21(18(25)9-14)15-5-12(10-
    29)3-4-16(15)23/h3-5,8-9,
    11,13,29H,6-7,10H2,1-2H3/
    t13-/m1/s1;
    PDEIRWICIYOXPB-CYBMUJFWSA-N    		 CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4
    cc(CO)ccc4F)c2C1; CC(C)[C@@H]1Cc2c(nnn2c
    3cc(c(c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1; CC
    (C)[C@H]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4c
    c(CO)ccc4F)c2C1; CC(C)C1Cc2c(nnn2c3cc(c(
    c(c3)F)c4cc(ccc4F)CO)F)C(=O)C1    		 (6R)-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
    15339
    B5P
    CHEMBL558337
    ZINC000101812138    		 2 C19 H22 N6 O6 S2 InChI=1S/C19H22N6O6S2/c1-
    11(2)6-8-24-17(26)15(18(2
    7)25-9-7-20-19(24)25)16-2
    1-13-5-4-12(22-32(3,28)29
    )10-14(13)33(30,31)23-16/
    h4-5,7,9-11,22,27H,6,8H2,
    1-3H3,(H,21,23);
    HJSHQVOBZCLIRI-UHFFFAOYSA-N    		 CC(C)CCN1c2nccn2C(=C(C1=O)C3=NS(=O)(=O)c
    4cc(ccc4N3)NS(=O)(=O)C)O; O=S(=O)(Nc1ccc
    2c(c1)S(=O)(=O)N=C(N2)C4=C(O)n3ccnc3N(C4
    =O)CCC(C)C)C; CC(C)CCN1C(=O)C(=C(O)n2ccn
    c12)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)cc
    c4N3    		 N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
    15340
    B5Q    		 1 C25 H23 N5 O InChI=1S/C25H23N5O/c1-27-
    13-17-6-4-5-9-20(17)16-10
    -11-22-21(12-16)23(29-25(
    26)28-22)24(31)30-14-18-7
    -2-3-8-19(18)15-30/h2-12,
    27H,13-15H2,1H3,(H2,26,28
    ,29);
    MNDBIURAICAMAU-UHFFFAOYSA-N    		 CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc
    5C4)c3c2; CNCc1ccccc1c2ccc3c(c2)c(nc(n3)
    N)C(=O)N4Cc5ccccc5C4    		 [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
    15341
    B5R
    CHEMBL512283
    DB07419
    ZINC000039037278    		 1 C18 H13 Cl F4 N2 O3 InChI=1S/C18H13ClF4N2O3/c
    1-17(27,9-28-12-4-5-14(19
    )15(20)7-12)16(26)25-11-3
    -2-10(8-24)13(6-11)18(21,
    22)23/h2-7,27H,9H2,1H3,(H
    ,25,26)/t17-/m0/s1;
    SSFVOEAXHZGTRJ-KRWDZBQOSA-N    		 CC(COc1ccc(c(c1)F)Cl)(C(=O)Nc2ccc(c(c2)C
    (F)(F)F)C#N)O; Fc2cc(OCC(O)(C(=O)Nc1cc(c
    (C#N)cc1)C(F)(F)F)C)ccc2Cl; C[C@](O)(COc
    1ccc(Cl)c(F)c1)C(=O)Nc2ccc(C#N)c(c2)C(F)
    (F)F; C[C](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc2
    ccc(C#N)c(c2)C(F)(F)F; C[C@](COc1ccc(c(c
    1)F)Cl)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O    		 (2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
    15342
    B5S    		 1 C23 H26 N3 O4 InChI=1S/C23H25N3O4/c1-29
    -20-13-18(12-19(27)15-20)
    25-17-8-9-21(22(14-17)30-
    11-5-10-24)23(28)26-16-6-
    3-2-4-7-16/h2-4,6-9,12-15
    ,25,27H,5,10-11,24H2,1H3,
    (H,26,28)/p+1;
    TUABKEMVLJKHPG-UHFFFAOYSA-O    		 COc1cc(cc(c1)O)Nc2ccc(c(c2)OCCC[NH3+])C(
    =O)Nc3ccccc3; COc1cc(O)cc(Nc2ccc(C(=O)Nc
    3ccccc3)c(OCCC[NH3+])c2)c1; O=C(Nc1ccccc
    1)c2ccc(cc2OCCC[NH3+])Nc3cc(O)cc(OC)c3    		 3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium
    15343
    B5T
    CHEMBL4164814    		 4 C18 H14 N4 O2 S InChI=1S/C18H14N4O2S/c19-
    25(23,24)15-5-3-12(4-6-15
    )14-8-16-17(11-22-18(16)2
    1-10-14)13-2-1-7-20-9-13/
    h1-11H,(H,21,22)(H2,19,23
    ,24);
    GUBNPZDHUYZSLK-UHFFFAOYSA-N    		 N[S](=O)(=O)c1ccc(cc1)c2cnc3[nH]cc(c4ccc
    nc4)c3c2; c1cc(cnc1)c2c[nH]c3c2cc(cn3)c4
    ccc(cc4)S(=O)(=O)N    		 4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
    15344
    B5U
    ZINC000095921141    		 3 C27 H34 N6 O2 InChI=1S/C27H34N6O2/c1-19
    -5-6-21(17-20(19)2)24-18-
    29-27(25(31-24)26(28)34)3
    0-22-7-9-23(10-8-22)35-16
    -4-11-33-14-12-32(3)13-15
    -33/h5-10,17-18H,4,11-16H
    2,1-3H3,(H2,28,34)(H,29,3
    0);
    SMJHCUSNBTWDKM-UHFFFAOYSA-N    		 Cc1ccc(cc1C)c2cnc(c(n2)C(=O)N)Nc3ccc(cc3
    )OCCCN4CCN(CC4)C; CN1CCN(CCCOc2ccc(Nc3nc
    c(nc3C(N)=O)c4ccc(C)c(C)c4)cc2)CC1; O=C(
    N)c2nc(c1ccc(c(c1)C)C)cnc2Nc4ccc(OCCCN3C
    CN(CC3)C)cc4    		 6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrazine-2-carboxamide
    15345
    B5V    		 1 C17 H18 N5 O9 P InChI=1S/C17H18N5O9P/c18-
    14-11-15(20-6-19-14)22(7-
    21-11)16-13(25)12(24)10(3
    0-16)5-29-32(27,28)31-17(
    26)8-3-1-2-4-9(8)23/h1-4,
    6-7,10,12-13,16,23-25H,5H
    2,(H,27,28)(H2,18,19,20)/
    t10-,12+,13+,16+/m0/s1;
    AESBJQJIAHTCHE-MZXFEWSRSA-N    		 c1ccc(c(c1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3
    cnc4c3ncnc4N)O)O)O; C2(COP(OC(=O)c1ccccc
    1O)(=O)O)OC(C(C2O)O)n4cnc3c(N)ncnc34; Nc
    1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(
    =O)c4ccccc4O)[CH](O)[CH]3O; Nc1ncnc2n(cn
    c12)[C@@H]3O[C@@H](CO[P](O)(=O)OC(=O)c4c
    cccc4O)[C@@H](O)[C@H]3O; c1ccc(c(c1)C(=O
    )OP(=O)(O)OC[C@H]2[C@H]([C@H]([C@@H](O2)
    n3cnc4c3ncnc4N)O)O)O    		 9-(5-O-{(S)-hydroxy[(2-hydroxybenzene-1-carbonyl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine
    15346
    B5W    		 2 C22 H23 Cl N InChI=1S/C22H22ClN/c23-22
    -16-19(13-14-21(22)20-11-
    5-2-6-12-20)17-24-15-7-10
    -18-8-3-1-4-9-18/h1-6,8-9
    ,11-14,16,24H,7,10,15,17H
    2/p+1;
    IAHQDSBGJLCLQL-UHFFFAOYSA-O    		 c1ccc(cc1)CCC[NH2+]Cc2ccc(c(c2)Cl)c3cccc
    c3; Clc1cc(C[NH2+]CCCc2ccccc2)ccc1c3cccc
    c3    		 (3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium
    15347
    B5X    		 1 C23 H24 F2 N4 O InChI=1S/C23H24F2N4O/c1-1
    3(2)15-9-20-23(21(30)10-1
    5)26-27-29(20)17-11-18(24
    )22(19(25)12-17)14-6-5-7-
    16(8-14)28(3)4/h5-8,11-13
    ,15H,9-10H2,1-4H3/t15-/m1
    /s1;
    XGSICBDUCCZAFB-OAHLLOKOSA-N    		 CC(C)[C@H]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c
    4cccc(c4)N(C)C)c2C1; CC(C)[CH]1CC(=O)c2n
    nn(c3cc(F)c(c(F)c3)c4cccc(c4)N(C)C)c2C1;
    CC(C)C1Cc2c(nnn2c3cc(c(c(c3)F)c4cccc(c4
    )N(C)C)F)C(=O)C1; CC(C)[C@@H]1Cc2c(nnn2c
    3cc(c(c(c3)F)c4cccc(c4)N(C)C)F)C(=O)C1    		 (6R)-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
    15348
    B5Y    		 1 C18 H20 N5 O9 P InChI=1S/C18H20N5O9P/c1-8
    -2-3-10(24)9(4-8)18(27)32
    -33(28,29)30-5-11-13(25)1
    4(26)17(31-11)23-7-22-12-
    15(19)20-6-21-16(12)23/h2
    -4,6-7,11,13-14,17,24-26H
    ,5H2,1H3,(H,28,29)(H2,19,
    20,21)/t11-,13+,14+,17+/m
    0/s1;
    XBOIILKAIKTKFY-ZCTGUTNYSA-N    		 Cc1ccc(c(c1)C(=O)OP(=O)(O)OC[C@H]2[C@H](
    [C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O; Cc
    1ccc(c(c1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3c
    nc4c3ncnc4N)O)O)O; Cc1ccc(O)c(c1)C(=O)O[
    P](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@@H]2
    O)n3cnc4c(N)ncnc34; Cc1ccc(O)c(c1)C(=O)O
    [P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3c
    nc4c(N)ncnc34; C2(COP(OC(=O)c1cc(C)ccc1O
    )(=O)O)OC(C(C2O)O)n4cnc3c(ncnc34)N    		 9-(5-O-{(S)-hydroxy[(2-hydroxy-5-methylbenzene-1-carbonyl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine
    15349
    B5Z
    CHEMBL4171209    		 4 C23 H26 N6 O3 S InChI=1S/C23H26N6O3S/c30-
    20(15-4-5-15)28-23-27-19-
    7-6-18(26-21(19)33-23)16-
    2-1-3-17(14-16)25-22(31)2
    4-8-9-29-10-12-32-13-11-2
    9/h1-3,6-7,14-15H,4-5,8-1
    3H2,(H2,24,25,31)(H,27,28
    ,30);
    NVIJYBFQLMPXOI-UHFFFAOYSA-N    		 c1cc(cc(c1)NC(=O)NCCN2CCOCC2)c3ccc4c(n3)
    sc(n4)NC(=O)C5CC5; O=C(NCCN1CCOCC1)Nc2cc
    cc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3    		 ~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
    15350
    B60
    CHEMBL577755
    ZINC000017107472    		 2 C7 H9 N5 O InChI=1S/C7H9N5O/c1-12-3-
    2-9-4-5(12)10-7(8)11-6(4)
    13/h2H,3H2,1H3,(H3,8,10,1
    1,13);
    NJYUAWHEKRBMQB-UHFFFAOYSA-N    		 CN1CC=NC2=C1N=C(N)NC2=O; CN1CC=NC2=C1N=C
    (NC2=O)N; O=C1C=2N=CCN(C=2N=C(N1)N)C    		 2-amino-8-methyl-7,8-dihydropteridin-4(3H)-one
    15351
    B61
    CHEMBL578135
    ZINC000045300674    		 2 C11 H17 N5 O2 InChI=1S/C11H17N5O2/c1-11
    (2,18)4-6-5-16(3)8-7(13-6
    )9(17)15-10(12)14-8/h18H,
    4-5H2,1-3H3,(H3,12,14,15,
    17);
    WRSJTVSFGTWZBM-UHFFFAOYSA-N    		 CN1CC(=NC2=C1N=C(N)NC2=O)CC(C)(C)O; O=C1
    NC(=NC=2N(CC(=NC1=2)CC(O)(C)C)C)N; CC(C)
    (CC1=NC2=C(N=C(NC2=O)N)N(C1)C)O    		 2-amino-6-(2-hydroxy-2-methylpropyl)-8-methyl-7,8-dihydropteridin-4(3H)-one
    15352
    B62
    ZINC000013508949    		 4 C7 H11 N5 O InChI=1S/C7H11N5O/c1-3-2-
    9-5-4(10-3)6(13)12-7(8)11
    -5/h3,10H,2H2,1H3,(H4,8,9
    ,11,12,13)/t3-/m1/s1;
    HWOZEJJVUCALGB-GSVOUGTGSA-N    		 CC1CNC2=C(N1)C(=O)NC(=N2)N; C[C@@H]1CNC2
    =C(N1)C(=O)NC(=N2)N; O=C1C=2NC(CNC=2N=C(
    N1)N)C; C[CH]1CNC2=C(N1)C(=O)NC(=N2)N    		 (6R)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one
    15353
    B63
    CHEMBL566065
    ZINC000004823107    		 2 C15 H16 N6 O3 InChI=1S/C15H16N6O3/c16-1
    5-20-12-11(13(22)21-15)19
    -10(7-18-12)5-6-17-9-3-1-
    8(2-4-9)14(23)24/h1-4,17H
    ,5-7H2,(H,23,24)(H4,16,18
    ,20,21,22);
    KCMJLKPNBXLNNJ-UHFFFAOYSA-N    		 NC1=NC2=C(N=C(CCNc3ccc(cc3)C(O)=O)CN2)C(
    =O)N1; O=C(O)c1ccc(cc1)NCCC2=NC=3C(=O)NC
    (=NC=3NC2)N; c1cc(ccc1C(=O)O)NCCC2=NC3=C
    (NC2)N=C(NC3=O)N    		 4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid
    15354
    B64
    ZINC000033382291    		 1 C14 H11 N O5 S2 InChI=1S/C14H11NO5S2/c1-2
    0-14(19)13-8(15-11(16)4-5
    -12(17)18)7-10(22-13)9-3-
    2-6-21-9/h2-7H,1H3,(H,15,
    16)(H,17,18)/b5-4-;
    GJODSFZNKNHKML-PLNGDYQASA-N    		 COC(=O)c1c(cc(s1)c2cccs2)NC(=O)C=CC(=O)O
    ; O=C(OC)c1sc(cc1NC(=O)/C=C\C(=O)O)c2scc
    c2; COC(=O)c1sc(cc1NC(=O)C=CC(O)=O)c2scc
    c2; COC(=O)c1sc(cc1NC(=O)\C=C/C(O)=O)c2s
    ccc2    		 4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]amino}-4-oxo-2-butenoic acid;
    (2Z)-4-{[5-(methoxycarbonyl)-2,2'-bithiophen-4-yl]amino}-4-oxobut-2-enoic acid
    15355
    B65
    CHEMBL1207949
    DB07420
    ZINC000024954499    		 7 C16 H19 O7 P S InChI=1S/C16H19O7PS/c17-2
    4(18,19)16(25(20,21)22)11
    -5-7-13-6-4-10-15(12-13)2
    3-14-8-2-1-3-9-14/h1-4,6,
    8-10,12,16H,5,7,11H2,(H2,
    17,18,19)(H,20,21,22)/t16
    -/m1/s1;
    RCGCZPXSRLLKCK-MRXNPFEDSA-N    		 O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2)c1
    )[S](O)(=O)=O; O=S(=O)(O)C(P(=O)(O)O)CCC
    c2cc(Oc1ccccc1)ccc2; c1ccc(cc1)Oc2cccc(c
    2)CCCC(P(=O)(O)O)S(=O)(=O)O; O[P](O)(=O)
    [CH](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O
    ; c1ccc(cc1)Oc2cccc(c2)CCC[C@H](P(=O)(O)
    O)S(=O)(=O)O    		 (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid;
    BPH-652
    15356
    B66
    DB07421
    ZINC000039037416    		 1 C18 H16 F3 N3 O5 InChI=1S/C18H16F3N3O5/c1-
    17(26,10-29-14-6-4-13(5-7
    -14)24(27)28)16(25)23-12-
    3-2-11(9-22)15(8-12)18(19
    ,20)21/h2-8,16,23,25-26H,
    10H2,1H3/t16-,17+/m1/s1;
    INVUBEGZQHQAMY-SJORKVTESA-N    		 C[C@](COc1ccc(cc1)[N+](=O)[O-])(C(Nc2ccc
    (c(c2)C(F)(F)F)C#N)O)O; FC(F)(F)c1cc(ccc
    1C#N)NC(O)C(O)(COc2ccc(cc2)[N+]([O-])=O)
    C; CC(COc1ccc(cc1)[N+](=O)[O-])(C(Nc2ccc
    (c(c2)C(F)(F)F)C#N)O)O; C[C](O)(COc1ccc(
    cc1)[N+]([O-])=O)[CH](O)Nc2ccc(C#N)c(c2)
    C(F)(F)F; C[C@](O)(COc1ccc(cc1)[N+]([O-]
    )=O)[C@@H](O)Nc2ccc(C#N)c(c2)C(F)(F)F    		 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile
    15357
    B67
    CHEMBL124493
    DB07422
    ZINC000039037704    		 1 C17 H10 F8 N2 O5 InChI=1S/C17H10F8N2O5/c1-
    16(29,5-32-14-12(21)10(19
    )9(18)11(20)13(14)22)15(2
    8)26-6-2-3-8(27(30)31)7(4
    -6)17(23,24)25/h2-4,29H,5
    H2,1H3,(H,26,28)/t16-/m0/
    s1;
    MMNRWNREMUMYQG-INIZCTEOSA-N    		 C[C@](O)(COc1c(F)c(F)c(F)c(F)c1F)C(=O)Nc
    2ccc(c(c2)C(F)(F)F)[N+]([O-])=O; [O-][N+
    ](=O)c1ccc(cc1C(F)(F)F)NC(=O)C(O)(COc2c(
    F)c(F)c(F)c(F)c2F)C; C[C@](COc1c(c(c(c(c
    1F)F)F)F)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N
    +](=O)[O-])O; C[C](O)(COc1c(F)c(F)c(F)c(
    F)c1F)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-
    ])=O; CC(COc1c(c(c(c(c1F)F)F)F)F)(C(=O)N
    c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O    		 (2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide
    15358
    B68
    CHEMBL125236
    DB07423
    ZINC000003991693    		 1 C19 H18 F3 N3 O6 InChI=1S/C19H18F3N3O6/c1-
    11(26)23-12-3-6-14(7-4-12
    )31-10-18(2,28)17(27)24-1
    3-5-8-16(25(29)30)15(9-13
    )19(20,21)22/h3-9,28H,10H
    2,1-2H3,(H,23,26)(H,24,27
    )/t18-/m0/s1;
    YVXVTLGIDOACBJ-SFHVURJKSA-N    		 CC(=O)Nc1ccc(cc1)OC[C@@](C)(C(=O)Nc2ccc(
    c(c2)C(F)(F)F)[N+](=O)[O-])O; CC(=O)Nc1c
    cc(cc1)OCC(C)(C(=O)Nc2ccc(c(c2)C(F)(F)F)
    [N+](=O)[O-])O; CC(=O)Nc1ccc(OC[C@](C)(O
    )C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)
    cc1; FC(F)(F)c1cc(ccc1[N+]([O-])=O)NC(=O
    )C(O)(COc2ccc(cc2)NC(=O)C)C; CC(=O)Nc1cc
    c(OC[C](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[
    N+]([O-])=O)cc1    		 (2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
    15359
    B69    		 1 C20 H24 K3 O6 P S InChI=1S/C20H27O6PS.3K/c1
    -2-3-5-16-8-12-18(13-9-16
    )19-14-10-17(11-15-19)6-4
    -7-20(27(21,22)23)28(24,2
    5)26;;;/h8-15,20H,2-7H2,1
    H3,(H2,21,22,23)(H,24,25,
    26);;;/q;3*+1/p-3/t20-;;;
    /m1.../s1;
    MZUUWLQAPQOTAR-BOPOOPDGSA-K    		 CCCCc1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O[K])
    O[K])S(=O)(=O)O[K]; CCCCc1ccc(cc1)c2ccc(
    CCC[CH]([P](=O)(O[K])O[K])[S](=O)(=O)O[K
    ])cc2; CCCCc1ccc(cc1)c2ccc(CCC[C@H]([P](
    =O)(O[K])O[K])[S](=O)(=O)O[K])cc2; [K]OP
    (=O)(O[K])C(CCCc1ccc(cc1)c2ccc(cc2)CCCC)
    S(=O)(=O)O[K]; CCCCc1ccc(cc1)c2ccc(cc2)C
    CC[C@H](P(=O)(O[K])O[K])S(=O)(=O)O[K]    		 tripotassium (1R)-4-(4'-butylbiphenyl-4-yl)-1-phosphonatobutane-1-sulfonate
    15360
    B6A
    CHEMBL2030561
    ZINC000084669499    		 1 C20 H22 N4 O InChI=1S/C20H22N4O/c21-20
    -23-17-7-6-16(19(25)15-4-
    2-1-3-5-15)12-18(17)24(20
    )13-14-8-10-22-11-9-14/h1
    -7,12,14,22H,8-11,13H2,(H
    2,21,23);
    CMCWMODUNMLBRJ-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2ccc3c(c2)n(c(n3)N)CC4CC
    NCC4; O=C(c1ccc2nc(N)n(c2c1)CC3CCNCC3)c4
    ccccc4; Nc1nc2ccc(cc2n1CC3CCNCC3)C(=O)c4
    ccccc4    		 [2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl](phenyl)methanone
    15361
    B6B
    CHEMBL4167484    		 3 C17 H15 N5 O2 InChI=1S/C17H15N5O2/c1-24
    -14-5-4-11(18)7-12(14)13-
    9-21-17(19)15(22-13)16(23
    )10-3-2-6-20-8-10/h2-9H,1
    8H2,1H3,(H2,19,21);
    WJYWQSXTQZIHBX-UHFFFAOYSA-N    		 COc1ccc(N)cc1c2cnc(N)c(n2)C(=O)c3cccnc3;
    COc1ccc(cc1c2cnc(c(n2)C(=O)c3cccnc3)N)N    		 [3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone
    15362
    B6C    		 1 C18 H16 Cl2 N4 O2 InChI=1S/C18H16Cl2N4O2/c1
    -9-16(10(2)23-22-9)11-7-1
    3(19)17(14(20)8-11)21-15-
    6-4-3-5-12(15)18(25)24-26
    /h3-8,21,26H,1-2H3,(H,22,
    23)(H,24,25);
    UMQKDDMRCQAIGA-UHFFFAOYSA-N    		 c1(c(c(Cl)cc(c1)c2c(C)nnc2C)Nc3ccccc3C(N
    O)=O)Cl; Cc1[nH]nc(C)c1c2cc(Cl)c(Nc3cccc
    c3C(=O)NO)c(Cl)c2; Cc1c(c(n[nH]1)C)c2cc(
    c(c(c2)Cl)Nc3ccccc3C(=O)NO)Cl    		 2-{[2,6-dichloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]amino}-N-hydroxybenzamide
    15363
    B6D
    ZINC000058633523    		 25 C10 H18 N2 O5 InChI=1S/C10H18N2O5/c1-4-
    7(11-5(2)13)9(15)8(10(16)
    17-4)12-6(3)14/h4,7-10,15
    -16H,1-3H3,(H,11,13)(H,12
    ,14)/t4-,7-,8-,9+,10-/m1/
    s1;
    NRXWTRNYICXMBF-DAJIKZSHSA-N    		 CC1C(C(C(C(O1)O)NC(=O)C)O)NC(=O)C; C[CH]
    1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1NC(C)=
    O; O=C(NC1C(OC(O)C(NC(=O)C)C1O)C)C; C[C@
    @H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O
    )C)O)NC(=O)C; C[C@H]1O[C@@H](O)[C@H](NC(
    C)=O)[C@@H](O)[C@@H]1NC(C)=O    		 2,4-bisacetamido-2,4,6-trideoxy-beta-D-glucopyranose;
    2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranose;
    2,4-diacetamido-2,4,6-trideoxy-beta-D-glucopyranose;
    bacillosamine;
    2,4-bisacetamido-2,4,6-trideoxy-beta-D-glucose;
    2,4-bisacetamido-2,4,6-trideoxy-D-glucose;
    2,4-bisacetamido-2,4,6-trideoxy-glucose
    15364
    B6E
    CHEMBL244297
    ZINC000014965596    		 2 C26 H17 F4 N5 O4 InChI=1S/C26H17F4N5O4/c27
    -18-9-3-14(26(28,29)30)12
    -20(18)34-25(37)31-15-4-6
    -16(7-5-15)39-17-8-10-19-
    21(13-17)33-24(32-19)35-2
    3(36)22-2-1-11-38-22/h1-1
    3H,(H2,31,34,37)(H2,32,33
    ,35,36);
    ODKIFGJQIHHLAP-UHFFFAOYSA-N    		 c1cc(oc1)C(=O)Nc2[nH]c3ccc(cc3n2)Oc4ccc(
    cc4)NC(=O)Nc5cc(ccc5F)C(F)(F)F; Fc1ccc(c
    c1NC(=O)Nc2ccc(Oc3ccc4[nH]c(NC(=O)c5occc
    5)nc4c3)cc2)C(F)(F)F    		 ~{N}-[5-[4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1~{H}-benzimidazol-2-yl]furan-2-carboxamide
    15365
    B6F    		 2 C32 H38 Fe N4 O4 S InChI=1S/C27H37N4O4S.C5H.
    Fe/c32-22(20-11-5-6-12-20
    )13-3-1-9-17-28-24(33)15-
    4-2-10-18-29-25(34)16-8-7
    -14-23-26-21(19-36-23)30-
    27(35)31-26;1-2-4-5-3-1;/
    h21,23,26H,1-4,7-10,13-19
    H2,(H,28,33)(H,29,34)(H2,
    30,31,35);1H;/t21-,23-,26
    -;;/m0../s1;
    GEJZIMWXLQTIFK-WOZYLDAHSA-N    		 [Fe]|1|2|3|4|5|6|7|8(|C9C|1=C|2C|3=C|49)
    |C%10=C|5C|6(C|7=C|8%10)C(=O)CCCCCNC(=O)
    CCCCCNC(=O)CCCC[CH]%11SC[CH]%12NC(=O)N[C
    H]%11%12; O=C1NC2C(SCC2N1)CCCCC(=O)NCCCC
    CC(=O)NCCCCCC(=O)C3%10C%12=C%11C6=C3[Fe]
    4=564789%10C(=C4C=57)C9C=58; C1C2C(C(S1)
    CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)C34C5=C6[
    Fe]5378913(C6=C74)C4C8=C9C1=C34)NC(=O)N2
    ; C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCC
    CCC(=O)NCCCCCC(=O)C34C5=C6[Fe]5378913(C6
    =C74)C4C8=C9C1=C34)NC(=O)N2; [Fe]|1|2|3|
    4|5|6|7|8(|C9C|1=C|2C|3=C|49)|C%10=C|5C|
    6(C|7=C|8%10)C(=O)CCCCCNC(=O)CCCCCNC(=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)-{6-[(6-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}hexanoyl)amino]hexanoyl}cyclopentadienyl]iron
    15366
    B6G    		 1 C14 H21 N6 O8 P InChI=1S/C14H21N6O8P/c1-5
    (2)6(15)13(23)27-29(24,25
    )28-14-9(22)8(21)12(26-14
    )20-4-19-7-10(16)17-3-18-
    11(7)20/h3-6,8-9,12,14,21
    -22H,15H2,1-2H3,(H,24,25)
    (H2,16,17,18)/t6-,8+,9-,1
    2+,14-/m0/s1;
    PJUFCHCQTYUTMG-JDUCOKCXSA-N    		 C1(OC(C(C1O)O)OP(OC(=O)C(C(C)C)N)(O)=O)n
    2c3c(nc2)c(ncn3)N; CC(C)[C@@H](C(=O)OP(=
    O)(O)O[C@H]1[C@H]([C@H]([C@@H](O1)n2cnc3
    c2ncnc3N)O)O)N; CC(C)C(C(=O)OP(=O)(O)OC1
    C(C(C(O1)n2cnc3c2ncnc3N)O)O)N; CC(C)[C@H
    ](N)C(=O)O[P](O)(=O)O[C@@H]1O[C@H]([C@H]
    (O)[C@@H]1O)n2cnc3c(N)ncnc23; CC(C)[CH](
    N)C(=O)O[P](O)(=O)O[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23    		 (2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate
    15367
    B6H    		 4 C25 H30 N6 O3 S InChI=1S/C25H30N6O3S/c1-4
    -21(32)27-17-7-5-16(6-8-1
    7)22(33)23-24(26)29-25(35
    -23)28-19-10-9-18(15-20(1
    9)34-3)31-13-11-30(2)12-1
    4-31/h5-10,15H,4,11-14,26
    H2,1-3H3,(H,27,32)(H,28,2
    9);
    SSVRRCACHPATAI-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)C(=O)c2sc(Nc3ccc(cc3OC
    )N4CCN(C)CC4)nc2N; CCC(=O)Nc1ccc(cc1)C(=
    O)c2c(nc(s2)Nc3ccc(cc3OC)N4CCN(CC4)C)N    		 ~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
    15368
    B6I
    CHEMBL5174529    		 4 C21 H28 N8 O InChI=1S/C21H28N8O/c1-21(
    7-8-21)26-18-17-16(6-11-2
    8(3)19(17)30)24-20(25-18)
    23-14-12-22-29(13-14)15-4
    -9-27(2)10-5-15/h6,11-13,
    15H,4-5,7-10H2,1-3H3,(H2,
    23,24,25,26);
    AIAGZIFHIUIDFP-UHFFFAOYSA-N    		 CC1(CC1)Nc2c3c(nc(n2)Nc4cnn(c4)C5CCN(CC5
    )C)C=CN(C3=O)C; CN1CCC(CC1)n2cc(Nc3nc(NC
    4(C)CC4)c5C(=O)N(C)C=Cc5n3)cn2    		 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
    15369
    B6J
    CHEMBL230011
    DB05552
    ZINC000006718666    		 1 C18 H14 N6 O2 InChI=1S/C18H14N6O2/c19-1
    6-15-17(24-18(20)23-16)22
    -14(10-4-2-6-12(26)8-10)1
    3(21-15)9-3-1-5-11(25)7-9
    /h1-8,25-26H,(H4,19,20,22
    ,23,24);
    UJIAQDJKSXQLIT-UHFFFAOYSA-N    		 Nc1nc(N)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(
    O)c4; c1cc(cc(c1)O)c2c(nc3c(n2)c(nc(n3)N
    )N)c4cccc(c4)O; c1c(cccc1c4c(c2cccc(O)c2
    )nc3c(c(nc(n3)N)N)n4)O    		 3,3'-(2,4-diaminopteridine-6,7-diyl)diphenol
    15370
    B6K
    CHEMBL5087243
    ZINC000584905521    		 1 C12 H16 O24 P6 InChI=1S/C12H16O24P6/c13-
    37(14,15)31-7-1-5(2-8(32-
    38(16,17)18)11(7)35-41(25
    ,26)27)6-3-9(33-39(19,20)
    21)12(36-42(28,29)30)10(4
    -6)34-40(22,23)24/h1-4H,(
    H2,13,14,15)(H2,16,17,18)
    (H2,19,20,21)(H2,22,23,24
    )(H2,25,26,27)(H2,28,29,3
    0);
    XJTGIQJLTGTMQT-UHFFFAOYSA-N    		 c1c(cc(c(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(
    O)O)c2cc(c(c(c2)OP(=O)(O)O)OP(=O)(O)O)OP
    (=O)(O)O; O[P](O)(=O)Oc1cc(cc(O[P](O)(O)
    =O)c1O[P](O)(O)=O)c2cc(O[P](O)(O)=O)c(O[
    P](O)(O)=O)c(O[P](O)(O)=O)c2    		 Biphenyl 3,3',4,4',5,5'-hexakisphosphate
    15371
    B6L
    CHEMBL4439690    		 3 C25 H20 F7 N O4 S InChI=1S/C25H20F7NO4S/c1-
    2-38(36,37)19-10-3-15(4-1
    1-19)13-22(34)33-18-8-5-1
    6(6-9-18)20-12-7-17(14-21
    (20)26)23(35,24(27,28)29)
    25(30,31)32/h3-12,14,35H,
    2,13H2,1H3,(H,33,34);
    AUIAOCHKUNGZHV-UHFFFAOYSA-N    		 c1cc(S(CC)(=O)=O)ccc1CC(Nc2ccc(cc2)c3c(F
    )cc(cc3)C(C(F)(F)F)(C(F)(F)F)O)=O; CC[S]
    (=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)c3ccc(cc3
    F)C(O)(C(F)(F)F)C(F)(F)F)cc1; CCS(=O)(=O
    )c1ccc(cc1)CC(=O)Nc2ccc(cc2)c3ccc(cc3F)C
    (C(F)(F)F)(C(F)(F)F)O    		 2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide
    15372
    B6M    		 0 C23 H45 N5 O14 InChI=1S/C23H45N5O14/c24-
    2-7-13(32)15(34)10(27)21(
    37-7)41-19-9(4-30)39-23(1
    7(19)36)42-20-12(31)5(25)
    1-6(26)18(20)40-22-11(28)
    16(35)14(33)8(3-29)38-22/
    h5-23,29-36H,1-4,24-28H2/
    t5-,6-,7+,8-,9+,10-,11-,1
    2+,13+,14-,15-,16+,17-,18
    -,19+,20+,21+,22-,23-/m1/
    s1;
    UOZODPSAJZTQNH-JMVAARTISA-N    		 NC[CH]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)
    O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O
    [CH](CO)[CH](O)[CH](O)[CH]4N)[CH](N)[CH]
    (O)[CH]1O; C1C(C(C(C(C1N)OC2C(C(C(C(O2)C
    O)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)
    O)O)N)O)O)N; NC[C@@H]1O[C@@H](O[C@@H]2[C
    @@H](O)[C@H](O[C@H]2CO)O[C@H]3[C@@H](O)[
    C@H](N)C[C@@H](N)[C@H]3O[C@H]4O[C@H](CO)
    [C@@H](O)[C@@H](O)[C@H]4N)[C@H](N)[C@@H]
    (O)[C@H]1O; C1[C@H]([C@@H]([C@@H]([C@@H]
    ([C@@H]1N)O[C@@H]2[C@@H]([C@@H]([C@@H]([
    C@H](O2)CO)O)O)N)O[C@@H]3[C@@H]([C@H]([C
    @@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@
    @H](O4)CN)O)O)N)O)O)N; C1(OC(C(C(C1N)O)O
    )CO)OC2C(CC(N)C(C2OC3OC(C(C3O)OC4C(N)C(C
    (C(CN)O4)O)O)CO)O)N    		 (1R,2S,3S,4R,6R)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-alpha-L-altropyranosyl)-beta-L-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-allopyranoside
    15373
    B6N
    CHEMBL1765714
    ZINC000071316867    		 4 C22 H12 F4 N4 O InChI=1S/C22H12F4N4O/c23-
    15-3-5-19(17(8-15)22(24,2
    5)26)30-20(31)6-2-13-9-27
    -18-4-1-12(7-16(18)21(13)
    30)14-10-28-29-11-14/h1-1
    1H,(H,28,29);
    GDVQGEPAYBCRBS-UHFFFAOYSA-N    		 c1cc2c(cc1c3c[nH]nc3)c4c(cn2)C=CC(=O)N4c
    5ccc(cc5C(F)(F)F)F; Fc1ccc(N2C(=O)C=Cc3c
    nc4ccc(cc4c23)c5c[nH]nc5)c(c1)C(F)(F)F    		 1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
    15374
    B6O
    CHEMBL4647465    		 1 C24 H16 F2 N4 O2 InChI=1S/C24H16F2N4O2/c1-
    29(2)14-7-5-6-13(10-14)20
    -18(25)11-15(12-19(20)26)
    30-22-21(27-28-30)23(31)1
    6-8-3-4-9-17(16)24(22)32/
    h3-12H,1-2H3;
    DIQAKQHNMJSKDT-UHFFFAOYSA-N    		 CN(C)c1cccc(c1)c2c(cc(cc2F)n3c4c(nn3)C(=
    O)c5ccccc5C4=O)F; CN(C)c1cccc(c1)c2c(F)c
    c(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34    		 3-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]benzo[f]benzotriazole-4,9-dione
    15375
    B6P
    ZINC000256824195    		 2 C20 H30 N10 O25 P6 InChI=1S/C20H30N10O25P6/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-13(33)11(31)7(4
    9-19)1-47-56(35,36)51-58(
    39,40)53-60(43,44)55-61(4
    5,46)54-59(41,42)52-57(37
    ,38)48-2-8-12(32)14(34)20
    (50-8)30-6-28-10-16(22)24
    -4-26-18(10)30/h3-8,11-14
    ,19-20,31-34H,1-2H2,(H,35
    ,36)(H,37,38)(H,39,40)(H,
    41,42)(H,43,44)(H,45,46)(
    H2,21,23,25)(H2,22,24,26)
    /t7-,8-,11-,12-,13-,14-,1
    9-,20-/m1/s1;
    PZCFFCOJNXGTIM-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O
    )(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)
    N; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]
    ([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP
    (=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H](
    [C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N
    ; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O
    )O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O
    )(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]
    4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; Nc1nc
    nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O
    )O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H
    ]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O    		 P1,P6-Di(adenosine-5') hexaphosphate
    15376
    B6Q    		 4 C24 H28 N6 O2 S InChI=1S/C24H28N6O2S/c1-3
    -20(31)26-18-6-4-5-16(15-
    18)21(32)22-23(25)28-24(3
    3-22)27-17-7-9-19(10-8-17
    )30-13-11-29(2)12-14-30/h
    4-10,15H,3,11-14,25H2,1-2
    H3,(H,26,31)(H,27,28);
    FUGOPQDNOXXECF-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)N
    4CCN(C)CC4)nc2N; CCC(=O)Nc1cccc(c1)C(=O)
    c2c(nc(s2)Nc3ccc(cc3)N4CCN(CC4)C)N    		 ~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
    15377
    B6R
    CHEMBL4648164    		 1 C23 H13 F2 N3 O3 InChI=1S/C23H13F2N3O3/c1-
    31-14-6-4-5-12(9-14)19-17
    (24)10-13(11-18(19)25)28-
    21-20(26-27-28)22(29)15-7
    -2-3-8-16(15)23(21)30/h2-
    11H,1H3;
    MBRGIUONQXHXCP-UHFFFAOYSA-N    		 COc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5c
    cccc5C(=O)c34; COc1cccc(c1)c2c(cc(cc2F)n
    3c4c(nn3)C(=O)c5ccccc5C4=O)F    		 3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f]benzotriazole-4,9-dione
    15378
    B6S
    ZINC000034288032    		 0 C7 H5 N O3 S2 InChI=1S/C7H5NO3S2/c9-13(
    10,11)5-1-2-6-7(3-5)12-4-
    8-6/h1-4H,(H,9,10,11);
    UGDMYHVETQRVGB-UHFFFAOYSA-N    		 c1cc2c(cc1S(=O)(=O)O)scn2; O=S(=O)(O)c1c
    cc2ncsc2c1; O[S](=O)(=O)c1ccc2ncsc2c1    		 1,3-benzothiazole-6-sulfonic acid
    15379
    B6T    		 1 C16 H14 N4 O InChI=1S/C16H14N4O/c1-10(
    2)13-14(11-6-4-3-5-7-11)1
    9-20-12(8-17)9-18-16(20)1
    5(13)21/h3-7,9-10,21H,1-2
    H3;
    WZFZMEFQZHKQIH-UHFFFAOYSA-N    		 CC(C)c1c(c2ncc(n2nc1c3ccccc3)C#N)O; CC(C
    )c1c(O)c2ncc(C#N)n2nc1c3ccccc3    		 8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile
    15380
    B6U
    CHEMBL4635115    		 1 C23 H12 F3 N3 O3 InChI=1S/C23H12F3N3O3/c24
    -16-6-5-11(10-30)7-15(16)
    19-17(25)8-12(9-18(19)26)
    29-21-20(27-28-29)22(31)1
    3-3-1-2-4-14(13)23(21)32/
    h1-9,30H,10H2;
    JWRMSFLQXIFPOJ-UHFFFAOYSA-N    		 OCc1ccc(F)c(c1)c2c(F)cc(cc2F)n3nnc4C(=O)
    c5ccccc5C(=O)c34; c1ccc2c(c1)C(=O)c3c(n(
    nn3)c4cc(c(c(c4)F)c5cc(ccc5F)CO)F)C2=O    		 3-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione
    15381
    B6V    		 2 C21 H27 N3 O3 InChI=1S/C21H27N3O3/c1-6-
    24-19-16(8-7-14(4)23-19)1
    8-17(20(24)25)15(11-13(2)
    3)12-21(5,27-18)9-10-22-2
    6/h7-8,10-11,15,26H,6,9,1
    2H2,1-5H3/b22-10+/t15-,21
    +/m1/s1;
    OCPIZESELFHXDL-YGWMKSHTSA-N    		 CCN1c2c(ccc(n2)C)C3=C(C1=O)C(CC(O3)(C)CC
    =NO)C=C(C)C; CCN1C(=O)C2=C(O[C@@](C)(C\C
    =N\O)C[C@H]2C=C(C)C)c3ccc(C)nc13; CCN1C(
    =O)C2=C(O[C](C)(CC=NO)C[CH]2C=C(C)C)c3cc
    c(C)nc13; CCN1c2c(ccc(n2)C)C3=C(C1=O)[C@
    @H](C[C@](O3)(C)C/C=N/O)C=C(C)C    		 (2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
    15382
    B6W
    CHEMBL5277258    		 1 C17 H18 Cl N7 O2 InChI=1S/C17H18ClN7O2/c1-
    10(2)14-15(23-16-11(6-19)
    7-22-25(16)17(14)27)12-8-
    21-24(9-12)4-3-20-13(26)5
    -18/h7-10,23H,3-5H2,1-2H3
    ,(H,20,26);
    TUVMHEGGYLIJHD-UHFFFAOYSA-N    		 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN
    C(=O)CCl; CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3
    cnn(CCNC(=O)CCl)c3    		 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide
    15383
    B6X    		 2 C11 H20 O4 S InChI=1S/C11H20O4S/c1-2-3
    -4-5-6-9(7-10(12)13)16-8-
    11(14)15/h9H,2-8H2,1H3,(H
    ,12,13)(H,14,15)/t9-/m1/s
    1;
    YVPPUISYPJOKND-SECBINFHSA-N    		 CCCCCC[C@H](CC(O)=O)SCC(O)=O; O=C(O)CSC(
    CC(=O)O)CCCCCC; CCCCCC[C@H](CC(=O)O)SCC(
    =O)O; CCCCCCC(CC(=O)O)SCC(=O)O; CCCCCC[C
    H](CC(O)=O)SCC(O)=O    		 (3R)-3-[(carboxymethyl)sulfanyl]nonanoic acid
    15384
    B6Y    		 1 C26 H46 N4 O10 S InChI=1S/C26H46N4O10S/c1-
    7-26(9-12-30(13-10-26)24(
    35)40-25(4,5)6)39-23(34)2
    9-18(14-16(2)3)21(32)28-1
    9(22(33)41(36,37)38)15-17
    -8-11-27-20(17)31/h16-19,
    22,33H,7-15H2,1-6H3,(H,27
    ,31)(H,28,32)(H,29,34)(H,
    36,37,38)/t17-,18-,19-,22
    +/m0/s1;
    XQPCHNVZRFSEQT-ZVVDCOBXSA-N    		 CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[CH](
    CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[
    S](O)(=O)=O; CCC1(CCN(CC1)C(=O)OC(C)(C)C
    )OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@
    H]2CCNC2=O)[C@H](O)S(=O)(=O)O; CCC1(CCN(
    CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)
    C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S]
    (O)(=O)=O; C(=O)(NC(C(=O)NC(CC1CCNC1=O)C
    (S(=O)(=O)O)O)CC(C)C)OC2(CCN(CC2)C(=O)OC
    (C)(C)C)CC; CCC1(CCN(CC1)C(=O)OC(C)(C)C)
    OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S
    (=O)(=O)O    		 (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid;
    bound form
    15385
    B6Z
    CHEMBL4171089    		 4 C22 H25 N5 O2 S InChI=1S/C22H25N5O2S/c1-2
    6-10-12-27(13-11-26)16-8-
    9-17(18(14-16)29-2)24-22-
    25-21(23)20(30-22)19(28)1
    5-6-4-3-5-7-15/h3-9,14H,1
    0-13,23H2,1-2H3,(H,24,25);
    FAJIIOCNEPZQTR-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(c(c2)OC)Nc3nc(c(s3)C(=O
    )c4ccccc4)N; COc1cc(ccc1Nc2sc(c(N)n2)C(=
    O)c3ccccc3)N4CCN(C)CC4    		 [4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone
    15386
    B70
    DB07424    		 1 C16 H16 K3 O6 P S InChI=1S/C16H19O6PS.3K/c1
    7-23(18,19)16(24(20,21)22
    )8-4-5-13-9-11-15(12-10-1
    3)14-6-2-1-3-7-14;;;/h1-3
    ,6-7,9-12,16H,4-5,8H2,(H2
    ,17,18,19)(H,20,21,22);;;
    /q;3*+1/p-3/t16-;;;/m1...
    /s1;
    LBNUOQAEVSXSSE-UFRNLTNDSA-K    		 c1ccc(cc1)c2ccc(cc2)CCCC(P(=O)(O[K])O[K]
    )S(=O)(=O)O[K]; [K]OP(=O)(O[K])C(CCCc1cc
    c(cc1)c2ccccc2)S(=O)(=O)O[K]; c1ccc(cc1)
    c2ccc(cc2)CCC[C@H](P(=O)(O[K])O[K])S(=O)
    (=O)O[K]; [K]O[P](=O)(O[K])[CH](CCCc1ccc
    (cc1)c2ccccc2)[S](=O)(=O)O[K]; [K]O[P](=
    O)(O[K])[C@@H](CCCc1ccc(cc1)c2ccccc2)[S]
    (=O)(=O)O[K]    		 tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate
    15387
    B71
    ZINC000049881425    		 4 C17 H32 N O7 P2 InChI=1S/C17H31NO7P2/c1-2
    -3-4-5-6-7-8-9-13-25-16-1
    1-10-12-18(14-16)15-17(26
    (19,20)21)27(22,23)24/h10
    -12,14,17H,2-9,13,15H2,1H
    3,(H3-,19,20,21,22,23,24)
    /p+1;
    QYJHUOZDBUEKQC-UHFFFAOYSA-O    		 O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCCCCC
    CCC)c1; CCCCCCCCCCOc1ccc[n+](c1)CC(P(=O)
    (O)O)P(=O)(O)O; CCCCCCCCCCOc1ccc[n+](CC(
    [P](O)(O)=O)[P](O)(O)=O)c1    		 3-(DECYLOXY)-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM;
    2-(3-DECYLOXY-PYRIDINUM-1-YL)-1,1-BISPHOSPHONIC ACID
    15388
    B72
    CHEMBL107400
    DB07425
    ZINC000013475083    		 5 C20 H24 O4 InChI=1S/C20H24O4/c1-12(2
    )17-9-15(5-6-19(17)21)10-
    18-13(3)7-16(8-14(18)4)24
    -11-20(22)23/h5-9,12,21H,
    10-11H2,1-4H3,(H,22,23);
    QNAZTOHXCZPOSA-UHFFFAOYSA-N    		 CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O;
    Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O
    )O    		 {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid
    15389
    B73
    ZINC000095589527    		 8 C17 H35 N2 O6 P2 InChI=1S/C17H34N2O6P2/c1-
    2-3-4-5-6-7-8-9-10-11-12-
    18-13-14-19(16-18)15-17(2
    6(20,21)22)27(23,24)25/h1
    3-14,16-17H,2-12,15H2,1H3
    ,(H3-,20,21,22,23,24,25)/
    p+1;
    LPGGFVFFIYFOME-UHFFFAOYSA-O    		 CCCCCCCCCCCCn1cc[n+](CC([P](O)(O)=O)[P](
    O)(O)=O)c1; O=P(O)(O)C(P(=O)(O)O)C[n+]1c
    cn(c1)CCCCCCCCCCCC; CCCCCCCCCCCCn1cc[n+]
    (c1)CC(P(=O)(O)O)P(=O)(O)O    		 3-(2,2-diphosphonoethyl)-1-dodecyl-1H-imidazol-3-ium
    15390
    B74
    ZINC000000896729    		 0 C8 H10 O InChI=1S/C8H10O/c1-7-3-2-
    4-8(5-7)6-9/h2-5,9H,6H2,1
    H3;
    JJCKHVUTVOPLBV-UHFFFAOYSA-N    		 Cc1cccc(CO)c1; C(O)c1cc(ccc1)C; Cc1cccc(
    c1)CO    		 (3-methylphenyl)methanol
    15391
    B75
    CHEMBL259026
    ZINC000016051961    		 6 C24 H23 N O9 P2 S InChI=1S/C24H23NO9P2S/c26
    -24(35(27,28)29,36(30,31)
    32)16-17-5-3-8-19(13-17)2
    0-9-4-10-22(14-20)25-37(3
    3,34)23-12-11-18-6-1-2-7-
    21(18)15-23/h1-15,25-26H,
    16H2,(H2,27,28,29)(H2,30,
    31,32);
    MZVWVRVNMXTDAK-UHFFFAOYSA-N    		 OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3ccc4c
    cccc4c3)c2)([P](O)(O)=O)[P](O)(O)=O; O=S
    (=O)(Nc1cc(ccc1)c2cccc(c2)CC(O)(P(=O)(O)
    O)P(=O)(O)O)c4cc3ccccc3cc4; c1ccc2cc(ccc
    2c1)S(=O)(=O)Nc3cccc(c3)c4cccc(c4)CC(O)(
    P(=O)(O)O)P(=O)(O)O    		 1-HYDROXY-2-[3'-(NAPHTHALENE-2-SULFONYLAMINO)-BIPHENYL-3-YL]ETHYLIDENE-1,1-BISPHOSPHONIC ACID;
    (1-HYDROXY-2-{3'-[(2-NAPHTHYLSULFONYL)AMINO]BIPHENYL-3-YL}ETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
    15392
    B76
    CHEMBL260880
    DB07426
    ZINC000016051964    		 3 C20 H20 O8 P2 InChI=1S/C20H20O8P2/c21-2
    0(29(22,23)24,30(25,26)27
    )14-28-19-11-5-10-18(13-1
    9)17-9-4-8-16(12-17)15-6-
    2-1-3-7-15/h1-13,21H,14H2
    ,(H2,22,23,24)(H2,25,26,2
    7);
    NWIARQRYIRVYCM-UHFFFAOYSA-N    		 OC(COc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O
    )(O)=O)[P](O)(O)=O; c1ccc(cc1)c2cccc(c2)
    c3cccc(c3)OCC(O)(P(=O)(O)O)P(=O)(O)O; O=
    P(O)(O)C(O)(COc1cc(ccc1)c3cccc(c2ccccc2)
    c3)P(=O)(O)O    		 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
    15393
    B77
    DB07427
    ZINC000053683040    		 5 C14 H15 N O2 InChI=1S/C14H15NO2/c1-11-
    6-7-13(16-2)14(9-11)17-10
    -12-5-3-4-8-15-12/h3-9H,1
    0H2,1-2H3;
    AVXQTLSOXWQOHO-UHFFFAOYSA-N    		 COc1ccc(C)cc1OCc2ccccn2; Cc1ccc(c(c1)OCc
    2ccccn2)OC; O(c1cc(ccc1OC)C)Cc2ncccc2    		 2-[(2-methoxy-5-methylphenoxy)methyl]pyridine
    15394
    B78
    DB07428
    ZINC000053683042    		 3 C14 H15 N O2 InChI=1S/C14H15NO2/c1-11-
    3-4-13(16-2)9-14(11)17-10
    -12-5-7-15-8-6-12/h3-9H,1
    0H2,1-2H3;
    MBHBRRBLXCXQKV-UHFFFAOYSA-N    		 Cc1ccc(cc1OCc2ccncc2)OC; O(c1cc(OC)ccc1C
    )Cc2ccncc2; COc1ccc(C)c(OCc2ccncc2)c1    		 4-[(5-methoxy-2-methylphenoxy)methyl]pyridine
    15395
    B79
    CHEMBL4284340    		 2 C33 H38 N4 O2 InChI=1S/C33H38N4O2/c1-35
    (2)23-30-32(27-15-13-26(1
    4-16-27)12-11-25-9-5-4-6-
    10-25)31-24-36(21-7-8-22-
    37(30)31)33(38)34-28-17-1
    9-29(39-3)20-18-28/h4-6,9
    -10,13-20,30-32H,7-8,21-2
    4H2,1-3H3,(H,34,38)/t30-,
    31+,32+/m1/s1;
    VKRCTZCBMKVHCK-RTOKGZNSSA-N    		 CN(C)C[C@@H]1[C@@H]([C@H]2N1CCCCN(C2)C(=
    O)Nc3ccc(cc3)OC)c4ccc(cc4)C#Cc5ccccc5; C
    Oc1ccc(NC(=O)N2CCCCN3[CH](CN(C)C)[CH]([C
    H]3C2)c4ccc(cc4)C#Cc5ccccc5)cc1; COc1ccc
    (NC(=O)N2CCCCN3[C@H](CN(C)C)[C@@H]([C@@H
    ]3C2)c4ccc(cc4)C#Cc5ccccc5)cc1; CN(C)CC1
    C(C2N1CCCCN(C2)C(=O)Nc3ccc(cc3)OC)c4ccc(
    cc4)C#Cc5ccccc5    		 (8R,9S,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
    15396
    B7A    		 1 C10 H15 N2 O15 P3 InChI=1S/C10H15N2O15P3/c1
    3-3-5-2-12(10(16)11-9(5)1
    5)8-1-6(14)7(25-8)4-24-29
    (20,21)27-30(22,23)26-28(
    17,18)19/h2-3,6-8,14H,1,4
    H2,(H,20,21)(H,22,23)(H,1
    1,15,16)(H2,17,18,19)/t6-
    ,7+,8+/m0/s1;
    YCOXPTBWJXOXAV-XLPZGREQSA-N    		 C1C(C(OC1N2C=C(C(=O)NC2=O)C=O)COP(=O)(O)
    OP(=O)(O)OP(=O)(O)O)O; O[CH]1C[CH](O[CH]
    1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C
    =C(C=O)C(=O)NC2=O; O[C@H]1C[C@@H](O[C@@H
    ]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2
    C=C(C=O)C(=O)NC2=O; C2(COP(=O)(O)OP(O)(O
    P(=O)(O)O)=O)C(CC(N1C(NC(C(C=O)=C1)=O)=O
    )O2)O; C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)
    NC2=O)C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)
    O    		 2'-deoxy-5-formyluridine 5'-(tetrahydrogen triphosphate);
    5-FodUTP
    15397
    B7B
    CHEMBL3986079    		 4 C23 H28 N6 O2 InChI=1S/C23H28N6O2/c1-28
    -19-13-25-23(26-15-11-9-1
    4(10-12-15)20(24)30)27-21
    (19)29(16-5-2-3-6-16)18-8
    -4-7-17(18)22(28)31/h9-13
    ,16-18H,2-8H2,1H3,(H2,24,
    30)(H,25,26,27)/t17-,18+/
    m0/s1;
    VJDBYVPTQWPRPA-ZWKOTPCHSA-N    		 CN1c2cnc(nc2N([C@@H]3CCC[C@@H]3C1=O)C4CC
    CC4)Nc5ccc(cc5)C(=O)N; CN1C(=O)[CH]2CCC[
    CH]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc
    14; CN1C(=O)[C@H]2CCC[C@H]2N(C3CCCC3)c4n
    c(Nc5ccc(cc5)C(N)=O)ncc14; CN1c2cnc(nc2N
    (C3CCCC3C1=O)C4CCCC4)Nc5ccc(cc5)C(=O)N    		 4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide
    15398
    B7C
    ZINC000058638357    		 0 C12 H16 N3 O7 P InChI=1S/C12H16N3O7P/c16-
    8-4-10(22-9(8)6-21-23(18,
    19)20)15-5-7-2-1-3-13-11(
    7)14-12(15)17/h1-2,5,8-10
    ,16H,3-4,6H2,(H,13,14,17)
    (H2,18,19,20)/t8-,9+,10+/
    m0/s1;
    TVIUKNIUQVYWKE-IVZWLZJFSA-N    		 C1C=CC2=CN(C(=O)N=C2N1)C3CC(C(O3)COP(=O)
    (O)O)O; O=C1N=C3C(=CN1C2OC(C(O)C2)COP(=O
    )(O)O)C=CCN3; O[CH]1C[CH](O[CH]1CO[P](O)
    (O)=O)N2C=C3C=CCNC3=NC2=O; O[C@H]1C[C@@H
    ](O[C@@H]1CO[P](O)(O)=O)N2C=C3C=CCNC3=NC
    2=O; C1C=CC2=CN(C(=O)N=C2N1)[C@H]3C[C@@H
    ]([C@H](O3)COP(=O)(O)O)O    		 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7,8-dihydropyrido[2,3-d]pyrimidin-2(3H)-one
    15399
    B7D    		 0 C8 H8 Cl3 N3 O4 S2 InChI=1S/C8H8Cl3N3O4S2/c9
    -3-1-4-6(2-5(3)19(12,15)1
    6)20(17,18)14-8(13-4)7(10
    )11/h1-2,7-8,13-14H,(H2,1
    2,15,16)/t8-/m1/s1;
    LMJSLTNSBFUCMU-MRVPVSSYSA-N    		 c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N[C@@H
    ](N2)C(Cl)Cl; N[S](=O)(=O)c1cc2c(N[C@H](
    N[S]2(=O)=O)C(Cl)Cl)cc1Cl; O=S(=O)(c1c(C
    l)cc2c(c1)S(=O)(=O)NC(N2)C(Cl)Cl)N; N[S]
    (=O)(=O)c1cc2c(N[CH](N[S]2(=O)=O)C(Cl)Cl
    )cc1Cl; c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=
    O)NC(N2)C(Cl)Cl    		 (3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
    15400
    B7E
    CHEMBL4117925    		 1 C22 H26 N4 O2 InChI=1S/C22H26N4O2/c1-14
    -8-21(6-5-19(14)27-2)9-16
    -4-3-15(17-10-24-13-25-11
    -17)7-18(16)22(21)12-28-2
    0(23)26-22/h3-4,7,10-11,1
    3-14,19H,5-6,8-9,12H2,1-2
    H3,(H2,23,26)/t14-,19-,21
    -,22-/m0/s1;
    LNZBKHMXPFCMOB-GLYDZZHWSA-N    		 C[C@H]1C[C@@]2(CC[C@@H]1OC)Cc3ccc(cc3[C@
    @]24COC(=N4)N)c5cncnc5; CO[C@H]1CC[C@]2(
    C[C@@H]1C)Cc3ccc(cc3[C@@]24COC(=N4)N)c5c
    ncnc5; CO[CH]1CC[C]2(C[CH]1C)Cc3ccc(cc3[
    C]24COC(=N4)N)c5cncnc5; CC1CC2(CCC1OC)Cc
    3ccc(cc3C24COC(=N4)N)c5cncnc5    		 compound 28
    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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