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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    14401 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
    14402 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
    14403 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)
    14404 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
    14405 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
    14406 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)
    14407 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
    14408 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
    14409 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
    14410 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
    14411 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
    14412 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
    14413 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
    14414 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
    14415 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
    14416 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
    14417 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
    14418 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
    14419 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
    14420 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
    14421 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
    14422 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
    14423 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
    14424 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
    14425 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
    14426 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
    14427 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
    14428 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
    14429 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
    14430 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
    14431 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
    14432 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
    14433 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
    14434 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
    14435 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
    14436 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
    14437 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
    14438 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
    14439 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
    14440 B40
    CHEMBL1201201
    DB01577
    ZINC000006021043    		 5 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
    14441 B41
    CHEMBL195390
    ZINC000000000859    		 1 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
    14442 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
    14443 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
    14444 B44
    ZINC000058631995    		 7 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)
    14445 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
    14446 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
    14447 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
    14448 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
    14449 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
    14450 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
    14451 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
    14452 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
    14453 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
    14454 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
    14455 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
    14456 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
    14457 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
    14458 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
    14459 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
    14460 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
    14461 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
    14462 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
    14463 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
    14464 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
    14465 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
    14466 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
    14467 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
    14468 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
    14469 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
    14470 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
    14471 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
    14472 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
    14473 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
    14474 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
    14475 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
    14476 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
    14477 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
    14478 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
    14479 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
    14480 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
    14481 B55
    CHEMBL178006
    ZINC000006661769    		 6 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
    14482 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
    14483 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
    14484 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
    14485 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
    14486 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
    14487 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
    14488 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
    14489 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
    14490 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
    14491 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
    14492 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
    14493 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
    14494 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
    14495 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
    14496 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
    14497 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
    14498 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
    14499 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
    14500 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
    14501 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
    14502 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
    14503 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
    14504 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
    14505 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
    14506 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
    14507 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
    14508 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
    14509 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
    14510 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
    14511 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
    14512 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
    14513 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
    14514 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
    14515 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
    14516 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
    14517 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
    14518 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
    14519 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
    14520 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
    14521 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
    14522 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
    14523 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
    14524 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
    14525 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
    14526 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
    14527 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
    14528 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
    14529 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
    14530 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
    14531 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
    14532 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
    14533 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
    14534 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
    14535 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
    14536 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
    14537 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
    14538 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
    14539 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
    14540 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
    14541 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
    14542 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
    14543 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
    14544 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
    14545 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
    14546 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
    14547 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
    14548 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
    14549 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
    14550 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
    14551 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
    14552 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
    14553 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)
    14554 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)
    14555 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
    14556 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
    14557 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
    14558 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
    14559 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
    14560 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
    14561 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
    14562 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
    14563 B7F
    CHEMBL4570439
    ZINC000001690278    		 4 C4 H3 F7 O InChI=1S/C4H3F7O/c5-2(6,1
    -12)3(7,8)4(9,10)11/h12H,
    1H2;
    WXJFKAZDSQLPBX-UHFFFAOYSA-N    		 FC(F)(F)C(F)(F)C(F)(F)CO; C(C(C(C(F)(F)F
    )(F)F)(F)F)O; OCC(F)(F)C(F)(F)C(F)(F)F    		 2,2,3,3,4,4,4-heptafluorobutan-1-ol
    14564 B7G
    DB03338
    ZINC000048016017    		 107 C13 H26 O6 InChI=1S/C13H26O6/c1-2-3-
    4-5-6-7-18-13-12(17)11(16
    )10(15)9(8-14)19-13/h9-17
    H,2-8H2,1H3/t9-,10-,11+,1
    2-,13-/m1/s1;
    NIDYWHLDTIVRJT-UJPOAAIJSA-N    		 CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](
    O1)CO)O)O)O; CCCCCCCO[CH]1O[CH](CO)[CH](
    O)[CH](O)[CH]1O; CCCCCCCOC1C(C(C(C(O1)CO
    )O)O)O; CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](
    O)[C@H](O)[C@H]1O; O(CCCCCCC)C1OC(C(O)C(
    O)C1O)CO    		 heptyl beta-D-glucopyranoside;
    HEPTYL-BETA-D-GLUCOPYRANOSIDE;
    heptyl beta-D-glucoside;
    heptyl D-glucoside;
    heptyl glucoside
    14565 B7H
    CHEMBL4531666
    ZINC000230472943    		 1 C15 H13 F N4 O InChI=1S/C15H13FN4O/c1-7-
    11(6-17)19-20-12(7)8-4-9-
    13(10(16)5-8)18-14(21)15(
    9,2)3/h4-5H,1-3H3,(H,18,2
    1)(H,19,20);
    OQCSCPAZLQNXQT-UHFFFAOYSA-N    		 Cc1c([nH]nc1C#N)c2cc(F)c3NC(=O)C(C)(C)c3
    c2; Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C
    )C)C#N    		 5-(7-fluoranyl-3,3-dimethyl-2-oxidanylidene-1H-indol-5-yl)-4-methyl-1H-pyrazole-3-carbonitrile
    14566 B7I
    ZINC000263620698    		 0 C25 H28 N4 O2 InChI=1S/C25H28N4O2/c1(2-
    4-18-30-22-10-6-20(7-11-2
    2)24-26-14-15-27-24)3-5-1
    9-31-23-12-8-21(9-13-23)2
    5-28-16-17-29-25/h6-17H,1
    -5,18-19H2,(H,26,27)(H,28
    ,29);
    LGLZBONOWHSGOF-UHFFFAOYSA-N    		 c1cc(ccc1c2nccn2)OCCCCCCCOc3ccc(cc3)c4nc
    cn4; C(CCCOc1ccc(cc1)c2[nH]ccn2)CCCOc3cc
    c(cc3)c4[nH]ccn4; c1cc(ccc1c2[nH]ccn2)OC
    CCCCCCOc3ccc(cc3)c4[nH]ccn4    		 2,2'-[heptane-1,7-diylbis(oxybenzene-4,1-diyl)]bis(1H-imidazole)
    14567 B7J 1 C10 H16 N3 O14 P3 InChI=1S/C10H16N3O14P3/c1
    1-9-5(3-14)2-13(10(16)12-
    9)8-1-6(15)7(25-8)4-24-29
    (20,21)27-30(22,23)26-28(
    17,18)19/h2-3,6-8,15H,1,4
    H2,(H,20,21)(H,22,23)(H2,
    11,12,16)(H2,17,18,19)/t6
    -,7+,8+/m0/s1;
    UIFNWSMURHAIJK-XLPZGREQSA-N    		 C2(COP(=O)(O)OP(O)(OP(O)(O)=O)=O)C(CC(N1
    C(N=C(C(C=O)=C1)N)=O)O2)O; C1C(C(OC1N2C=
    C(C(=NC2=O)N)C=O)COP(=O)(O)OP(=O)(O)OP(=
    O)(O)O)O; C1[C@@H]([C@H](O[C@H]1N2C=C(C(
    =NC2=O)N)C=O)COP(=O)(O)OP(=O)(O)OP(=O)(O
    )O)O; NC1=NC(=O)N(C=C1C=O)[C@H]2C[C@H](O
    )[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O
    )=O)O2; NC1=NC(=O)N(C=C1C=O)[CH]2C[CH](O
    )[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=
    O)O2    		 2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate);
    5-FodCTP
    14568 B7K 1 C21 H23 N7 O2 InChI=1S/C21H23N7O2/c1-4-
    17(29)26-7-5-16(6-8-26)27
    -12-15(11-23-27)19-18(13(
    2)3)21(30)28-20(25-19)14(
    9-22)10-24-28/h4,10-13,16
    ,18H,1,5-8H2,2-3H3/t18-/m
    0/s1;
    KGLWYCXNVRPKIE-SFHVURJKSA-N    		 CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4C
    CN(CC4)C(=O)C=C; CC(C)[CH]1C(=O)n2ncc(C#
    N)c2N=C1c3cnn(c3)C4CCN(CC4)C(=O)C=C; CC(
    C)[C@@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(c3)C
    4CCN(CC4)C(=O)C=C    		 7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    14569 B7L
    CHEMBL5089143    		 1 C17 H12 N4 O4 InChI=1S/C17H12N4O4/c22-1
    6(13-9-20-21-6-2-5-18-15(
    13)21)19-8-11-7-10-3-1-4-
    12(17(23)24)14(10)25-11/h
    1-7,9H,8H2,(H,19,22)(H,23
    ,24);
    BICDHWPHEXMVAT-UHFFFAOYSA-N    		 c1cc2cc(oc2c(c1)C(=O)O)CNC(=O)c3cnn4c3nc
    cc4; OC(=O)c1cccc2cc(CNC(=O)c3cnn4cccnc3
    4)oc12; O=C(O)c1cccc2cc(CNC(=O)c3cnn4ccc
    nc43)oc12    		 2-({[(8R)-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino}methyl)-1-benzofuran-7-carboxylic acid
    14570 B7M
    ZINC000034564624    		 1 C16 H28 O InChI=1S/C16H28O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h4-7,16H,2-3,8-
    15H2,1H3/b5-4-,7-6+;
    OSFASEAZCNYZBW-SCFJQAPRSA-N    		 CCC\C=C/C=C/CCCCCCCCC=O; CCCC=CC=CCCCCCC
    CCC=O; O=CCCCCCCCC\C=C\C=C/CCC    		 (10E,12Z)-hexadeca-10,12-dienal
    14571 B7N
    ZINC000150349236    		 9 C45 H85 O13 P InChI=1S/C45H85O13P/c1-3-
    5-7-9-11-13-15-17-19-21-2
    3-25-27-29-31-33-38(46)55
    -35-37(36-56-59(53,54)58-
    45-43(51)41(49)40(48)42(5
    0)44(45)52)57-39(47)34-32
    -30-28-26-24-22-20-18-16-
    14-12-10-8-6-4-2/h18,20,3
    7,40-45,48-52H,3-17,19,21
    -36H2,1-2H3,(H,53,54)/b20
    -18-/t37-,40-,41-,42+,43-
    ,44-,45-/m1/s1;
    YOBFISPJJWPPTK-BAAZTTAESA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)
    (=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@
    H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC;
    O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(
    =O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCC
    CCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[
    P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH]
    (O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCC
    CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O
    C1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O
    C(=O)CCCCCCC\C=C/CCCCCCCC; CCCCCCCCCCCCC
    CCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)
    O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC    		 (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate
    14572 B7O
    ZINC000001206197    		 3 C26 H26 N2 O4 InChI=1S/C26H26N2O4/c1-26
    (2,3)19-7-4-17(5-8-19)24(
    29)27-20-9-11-21(12-10-20
    )28-25(30)18-6-13-22-23(1
    6-18)32-15-14-31-22/h4-13
    ,16H,14-15H2,1-3H3,(H,27,
    29)(H,28,30);
    DRELUPFLXXDYEO-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)
    c3ccc4c(c3)OCCO4; CC(C)(C)c1ccc(cc1)C(=O
    )Nc2ccc(NC(=O)c3ccc4OCCOc4c3)cc2    		 ~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
    14573 B7P 4 C9 H14 F N2 O14 P3 InChI=1S/C9H14FN2O14P3/c1
    0-4-2-12(9(15)11-8(4)14)7
    -1-5(13)6(24-7)3-23-28(19
    ,20)26-29(21,22)25-27(16,
    17)18/h2,5-7,13H,1,3H2,(H
    ,19,20)(H,21,22)(H,11,14,
    15)(H2,16,17,18)/t5-,6+,7
    +/m0/s1;
    YQOCUTDPKPPQGA-RRKCRQDMSA-N    		 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)N2C=C(F)C(=O)NC2=O; C
    1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)
    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(F)C(=O)NC2=O; C1C(C(OC1N2C=
    C(C(=O)NC2=O)F)COP(=O)(O)OP(=O)(O)OP(=O)
    (O)O)O; C1=C(F)C(=O)NC(N1C2CC(O)C(O2)COP
    (=O)(O)OP(O)(OP(=O)(O)O)=O)=O    		 2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate);
    5-FdUTP
    14574 B7Q
    CHEMBL5269187    		 1 C20 H22 Cl N7 O2 InChI=1S/C20H22ClN7O2/c1-
    12(2)17-18(25-19-13(8-22)
    9-24-28(19)20(17)30)14-10
    -23-27(11-14)15-3-5-26(6-
    4-15)16(29)7-21/h9-12,15,
    25H,3-7H2,1-2H3;
    UFTLGLOWZBFFND-UHFFFAOYSA-N    		 CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C4C
    CN(CC4)C(=O)CCl; CC(C)C1=C(Nc2n(ncc2C#N)
    C1=O)c3cnn(c3)C4CCN(CC4)C(=O)CCl    		 5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
    14575 B7R
    CHEMBL5191035    		 2 C24 H28 N10 O InChI=1S/C24H28N10O/c1-24
    (6-7-24)31-21-20-19(5-10-
    33(22(20)35)18-12-25-15-2
    6-13-18)29-23(30-21)28-16
    -11-27-34(14-16)17-3-8-32
    (2)9-4-17/h5,10-15,17H,3-
    4,6-9H2,1-2H3,(H2,28,29,3
    0,31);
    DDQTUBYTBBXGML-UHFFFAOYSA-N    		 CN1CCC(CC1)n2cc(Nc3nc(NC4(C)CC4)c5C(=O)N
    (C=Cc5n3)c6cncnc6)cn2; CC1(CC1)Nc2c3c(nc
    (n2)Nc4cnn(c4)C5CCN(CC5)C)C=CN(C3=O)c6cn
    cnc6    		 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one
    14576 B7S
    CHEMBL3604316
    ZINC000006119185    		 1 C9 H6 O4 InChI=1S/C9H6O4/c10-5-3-7
    (12)9-6(11)1-2-13-8(9)4-5
    /h1-4,10,12H;
    NYCXYKOXLNBYID-UHFFFAOYSA-N    		 C1(C=COc2c1c(cc(c2)O)O)=O; c1c(cc2c(c1O)
    C(=O)C=CO2)O; Oc1cc(O)c2C(=O)C=COc2c1    		 5,7-dihydroxy-4H-1-benzopyran-4-one
    14577 B7T
    CHEMBL4116294    		 1 C23 H27 N3 O2 InChI=1S/C23H27N3O2/c1-15
    -9-18(13-25-12-15)16-3-4-
    17-11-22(7-5-19(27-2)6-8-
    22)23(20(17)10-16)14-28-2
    1(24)26-23/h3-4,9-10,12-1
    3,19H,5-8,11,14H2,1-2H3,(
    H2,24,26)/t19-,22-,23-/m0
    /s1;
    XMEKMASQQBIQCX-VJBMBRPKSA-N    		 CO[CH]1CC[C]2(CC1)Cc3ccc(cc3[C]24COC(=N4
    )N)c5cncc(C)c5; Cc1cc(cnc1)c2ccc3c(c2)[C
    @@]4(COC(=N4)N)C5(C3)CCC(CC5)OC; CO[C@@H
    ]1CC[C@@]2(CC1)Cc3ccc(cc3[C@@]24COC(=N4)
    N)c5cncc(C)c5; Cc1cc(cnc1)c2ccc3c(c2)C4(
    COC(=N4)N)C5(C3)CCC(CC5)OC    		 (1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine
    14578 B7U
    ZINC000034245301    		 1 C17 H19 N O InChI=1S/C17H19NO/c1-13(1
    5-9-5-3-6-10-15)17(19)18-
    14(2)16-11-7-4-8-12-16/h3
    -14H,1-2H3,(H,18,19)/t13-
    ,14+/m0/s1;
    ZWNCJNODOVPNTF-UONOGXRCSA-N    		 C[CH](NC(=O)[CH](C)c1ccccc1)c2ccccc2; C[
    C@@H](NC(=O)[C@@H](C)c1ccccc1)c2ccccc2;
    C[C@@H](c1ccccc1)C(=O)N[C@H](C)c2ccccc2;
    O=C(C(C)c1ccccc1)NC(C)c2ccccc2; CC(c1cc
    ccc1)C(=O)NC(C)c2ccccc2    		 (2S)-2-phenyl-N-[(1R)-1-phenylethyl]propanamide
    14579 B7V
    CHEMBL4071005    		 2 C17 H18 Cl N5 O3 InChI=1S/C17H18ClN5O3/c1-
    25-15-6-11(2-3-13(15)18)2
    1-17-12(16(20)24)8-23(22-
    17)14-9-26-5-4-10(14)7-19
    /h2-3,6,8,10,14H,4-5,9H2,
    1H3,(H2,20,24)(H,21,22)/t
    10-,14+/m1/s1;
    MFWQXZZXOUIDTN-YGRLFVJLSA-N    		 COc1cc(ccc1Cl)Nc2c(cn(n2)C3COCCC3C#N)C(=
    O)N; COc1cc(ccc1Cl)Nc2c(cn(n2)[C@H]3COCC
    [C@@H]3C#N)C(=O)N; COc1cc(Nc2nn(cc2C(N)=
    O)[C@H]3COCC[C@@H]3C#N)ccc1Cl; C(c2cn(C1
    C(CCOC1)C#N)nc2Nc3cc(OC)c(cc3)Cl)(N)=O;
    COc1cc(Nc2nn(cc2C(N)=O)[CH]3COCC[CH]3C#N
    )ccc1Cl    		 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide
    14580 B7W
    CHEMBL2152265
    ZINC000095573598    		 4 C18 H14 N4 InChI=1S/C18H14N4/c19-15-
    5-1-3-12(7-15)14-8-16-17(
    11-22-18(16)21-10-14)13-4
    -2-6-20-9-13/h1-11H,19H2,
    (H,21,22);
    YWOJRGRRNWQSOH-UHFFFAOYSA-N    		 Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2; c
    1cc(cc(c1)N)c2cc3c(c[nH]c3nc2)c4cccnc4    		 3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
    14581 B7X 2 C26 H40 N7 O20 P3 S InChI=1S/C26H40N7O20P3S/c
    1-26(2,21(40)24(41)29-4-3
    -15(35)28-5-6-57-17(38)8-
    13(34)7-16(36)37)10-50-56
    (47,48)53-55(45,46)49-9-1
    4-20(52-54(42,43)44)19(39
    )25(51-14)33-12-32-18-22(
    27)30-11-31-23(18)33/h11-
    12,14,19-21,25,39-40H,3-1
    0H2,1-2H3,(H,28,35)(H,29,
    41)(H,36,37)(H,45,46)(H,4
    7,48)(H2,27,30,31)(H2,42,
    43,44)/t14-,19-,20-,21+,2
    5-/m1/s1;
    OYCNZOVOKFUQPU-CKRMAKSASA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(
    N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)
    CC(=O)CC(O)=O; CC(C)(COP(=O)(O)OP(=O)(O)
    OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2n
    cnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NC
    CSC(=O)CC(=O)CC(=O)O)O; c1nc(c2c(n1)n(cn
    2)C3C(O)C(C(COP(=O)(O)OP(OCC(C(O)C(=O)NC
    CC(NCCSC(CC(=O)CC(O)=O)=O)=O)(C)C)(=O)O)
    O3)OP(O)(O)=O)N; CC(C)(COP(=O)(O)OP(=O)(
    O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O
    )O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)O
    )O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1
    O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N
    )ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC(
    =O)CC(O)=O    		 (3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19,21-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oic acid 3,5-dioxide (non-preferred name)
    14582 B7Y 1 C17 H22 Cl N O4 InChI=1S/C17H22ClNO4/c1-1
    1(2)15(17(22)23-3)19-16(2
    1)13-7-4-6-12(10-13)14(20
    )8-5-9-18/h4,6-7,10-11,15
    H,5,8-9H2,1-3H3,(H,19,21)
    /t15-/m0/s1;
    VVOUIVLXVGNARI-HNNXBMFYSA-N    		 COC(=O)[C@@H](NC(=O)c1cccc(c1)C(=O)CCCCl
    )C(C)C; CC(C)[C@@H](C(=O)OC)NC(=O)c1cccc
    (c1)C(=O)CCCCl; COC(=O)[CH](NC(=O)c1cccc
    (c1)C(=O)CCCCl)C(C)C; CC(C)C(C(=O)OC)NC(
    =O)c1cccc(c1)C(=O)CCCCl    		 methyl (2S)-2-[[3-(4-chloranylbutanoyl)phenyl]carbonylamino]-3-methyl-butanoate
    14583 B7Z 1 C19 H23 N7 O2 InChI=1S/C19H23N7O2/c1-2-
    16(27)25-9-7-24(8-10-25)6
    -4-14-11-23-26(12-14)18-1
    7-15(3-5-20-18)19(28)22-1
    3-21-17/h3,5,11-13H,2,4,6
    -10H2,1H3,(H,21,22,28);
    NWZZGCCTCMQFDY-UHFFFAOYSA-N    		 CCC(=O)N1CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C
    (=O)NC=N4; CCC(=O)N1CCN(CC1)CCc2cnn(c2)c
    3nccc4C(=O)NC=Nc34    		 8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
    14584 B80
    CHEMBL567165
    ZINC000053119654    		 2 C22 H23 F N4 O6 S2 InChI=1S/C22H23FN4O6S2/c1
    -3-16-11-18(28)20(22(29)2
    7(16)12-13-4-6-14(23)7-5-
    13)21-24-17-9-8-15(25-34(
    2,30)31)10-19(17)35(32,33
    )26-21/h4-10,16,25,28H,3,
    11-12H2,1-2H3,(H,24,26)/t
    16-/m0/s1;
    GOKCBBJQDMIWKP-INIZCTEOSA-N    		 CC[CH]1CC(=C(C(=O)N1Cc2ccc(F)cc2)C3=Nc4c
    cc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O; Fc1
    ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(=O)(
    =O)C)S(=O)(=O)N3)=C(O)CC4CC; CC[C@H]1CC(
    =C(C(=O)N1Cc2ccc(F)cc2)C3=Nc4ccc(N[S](C)
    (=O)=O)cc4[S](=O)(=O)N3)O; CC[C@H]1CC(=C
    (C(=O)N1Cc2ccc(cc2)F)C3=Nc4ccc(cc4S(=O)(
    =O)N3)NS(=O)(=O)C)O; CCC1CC(=C(C(=O)N1Cc
    2ccc(cc2)F)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=
    O)(=O)C)O    		 N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
    14585 B81
    CHEMBL440283
    DB01524
    ZINC000003814414    		 1 C19 H30 O2 InChI=1S/C19H30O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h3,13-17,20-21H
    ,4-11H2,1-2H3/t13-,14-,15
    -,16-,17-,18-,19-/m0/s1;
    QADHLRWLCPCEKT-LOVVWNRFSA-N    		 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C
    C=C4[C@@]3(CC[C@@H](C4)O)C; CC12CCC3C(C1
    CCC2O)CC=C4C3(CCC(C4)O)C; OC4CCC1(C(=CCC
    2C1CCC3(C2CCC3O)C)C4)C; C[C@]12CC[C@H]3[
    C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC
    [C@@H]2O; C[C]12CC[CH]3[CH](CC=C4C[CH](O
    )CC[C]34C)[CH]1CC[CH]2O    		 (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol;
    5-Androstenediol
    14586 B82
    CHEMBL178657
    DB07429
    ZINC000000859479    		 4 C18 H19 Br N2 O5 S InChI=1S/C18H19BrN2O5S/c1
    -3-21(4-2)27(25,26)16-11-
    12(9-10-14(16)19)17(22)20
    -15-8-6-5-7-13(15)18(23)2
    4/h5-11H,3-4H2,1-2H3,(H,2
    0,22)(H,23,24);
    VNOMZKMKBNFCMC-UHFFFAOYSA-N    		 CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)Nc2cccc
    c2C(=O)O; CCN(CC)[S](=O)(=O)c1cc(ccc1Br)
    C(=O)Nc2ccccc2C(O)=O    		 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid;
    2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid
    14587 B83
    ZINC000012341147    		 1 C27 H28 N2 O4 InChI=1S/C27H28N2O4/c1-18
    -14-19(2)17-29(16-18)24-1
    3-12-20(15-25(24)33-21-8-
    4-3-5-9-21)26(30)28-23-11
    -7-6-10-22(23)27(31)32/h3
    -13,15,18-19H,14,16-17H2,
    1-2H3,(H,28,30)(H,31,32)/
    t18-,19+;
    YMZMFFRGSWCLPY-KDURUIRLSA-N    		 C[CH]1C[CH](C)CN(C1)c2ccc(cc2Oc3ccccc3)C
    (=O)Nc4ccccc4C(O)=O; C[C@@H]1C[C@H](C)CN
    (C1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(O
    )=O; C[C@@H]1C[C@@H](CN(C1)c2ccc(cc2Oc3c
    cccc3)C(=O)Nc4ccccc4C(=O)O)C; CC1CC(CN(C
    1)c2ccc(cc2Oc3ccccc3)C(=O)Nc4ccccc4C(=O)
    O)C    		 2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyphenyl}carbonyl)amino]benzoic acid;
    2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxybenzoyl}amino)benzoic acid
    14588 B84
    CHEMBL575726
    ZINC000014211126    		 1 C26 H33 N5 O4 S2 InChI=1S/C26H33N5O4S2/c1-
    30-13-15-31(16-14-30)37(3
    3,34)20-9-7-19(8-10-20)21
    (17-18-5-3-4-6-18)24(32)2
    9-26-27-22-11-12-23(35-2)
    28-25(22)36-26/h7-12,18,2
    1H,3-6,13-17H2,1-2H3,(H,2
    7,29,32)/t21-/m1/s1;
    GMGMDWSPSKXMJH-OAQYLSRUSA-N    		 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(CC3CCCC3
    )C(=O)Nc4nc5ccc(nc5s4)OC; COc1ccc2nc(NC(
    =O)[CH](CC3CCCC3)c4ccc(cc4)[S](=O)(=O)N5
    CCN(C)CC5)sc2n1; O=S(=O)(N1CCN(C)CC1)c2c
    cc(cc2)C(C(=O)Nc3nc4ccc(nc4s3)OC)CC5CCCC
    5; CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)[C@@H](
    CC3CCCC3)C(=O)Nc4nc5ccc(nc5s4)OC; COc1cc
    c2nc(NC(=O)[C@H](CC3CCCC3)c4ccc(cc4)[S](
    =O)(=O)N5CCN(C)CC5)sc2n1    		 (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide
    14589 B85
    CHEMBL299737
    ZINC000002168364    		 6 C7 H9 O3 P InChI=1S/C7H9O3P/c8-11(9,
    10)6-7-4-2-1-3-5-7/h1-5H,
    6H2,(H2,8,9,10);
    OGBVRMYSNSKIEF-UHFFFAOYSA-N    		 O[P](O)(=O)Cc1ccccc1; O=P(O)(O)Cc1ccccc1
    ; c1ccc(cc1)CP(=O)(O)O    		 benzylphosphonic acid
    14590 B86
    CHEMBL1076257
    DB12957
    ZINC000017311164    		 1 C9 H12 F N3 O4 InChI=1S/C9H12FN3O4/c10-4
    -2-13(9(16)12-8(4)11)7-1-
    5(15)6(3-14)17-7/h2,5-7,1
    4-15H,1,3H2,(H2,11,12,16)
    /t5-,6+,7+/m0/s1;
    IDYKCXHJJGMAEV-RRKCRQDMSA-N    		 NC1=NC(=O)N(C=C1F)[CH]2C[CH](O)[CH](CO)O
    2; C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)
    N)F)CO)O; NC1=NC(=O)N(C=C1F)[C@H]2C[C@H]
    (O)[C@@H](CO)O2; C1C(C(OC1N2C=C(C(=NC2=O
    )N)F)CO)O; FC=1C(=NC(=O)N(C=1)C2OC(C(O)C
    2)CO)N    		 2'-deoxy-5-fluorocytidine
    14591 B87
    CHEMBL1081559
    ZINC000096315970    		 4 C22 H25 N5 O S InChI=1S/C22H25N5OS/c28-2
    2(27-7-3-4-8-27)15-25-9-1
    1-26(12-10-25)21-14-18(23
    -16-24-21)20-13-17-5-1-2-
    6-19(17)29-20/h1-2,5-6,13
    -14,16H,3-4,7-12,15H2;
    NDLZMZLRTHDNSQ-UHFFFAOYSA-N    		 O=C(N1CCCC1)CN5CCN(c4ncnc(c3sc2ccccc2c3)
    c4)CC5; O=C(CN1CCN(CC1)c2cc(ncn2)c3sc4cc
    ccc4c3)N5CCCC5; c1ccc2c(c1)cc(s2)c3cc(nc
    n3)N4CCN(CC4)CC(=O)N5CCCC5    		 4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine
    14592 B88
    ZINC000025109126    		 1 C7 H14 N O6 P InChI=1S/C7H14NO6P/c1-4(8
    )15(13,14)3-5(7(11)12)2-6
    (9)10/h4-5H,2-3,8H2,1H3,(
    H,9,10)(H,11,12)(H,13,14)
    /t4-,5-/m1/s1;
    LWODXTSWCZWQHR-RFZPGFLSSA-N    		 C[C@H](N)[P@](=O)(C[C@@H](CC(=O)O)C(=O)O
    )O; C[CH](N)[P](O)(=O)C[CH](CC(O)=O)C(O)
    =O; O=P(O)(C(N)C)CC(C(=O)O)CC(=O)O; CC(N
    )P(=O)(CC(CC(=O)O)C(=O)O)O; C[C@H](N)[P]
    (O)(=O)C[C@@H](CC(O)=O)C(O)=O    		 (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}butanedioic acid
    14593 B89
    ZINC000013539408    		 5 C17 H24 Cl N O4 InChI=1S/C17H24ClNO4/c1-2
    -14(19-23-7-3-6-18)17-15(
    20)10-13(11-16(17)21)12-4
    -8-22-9-5-12/h3,6,12-13,2
    0H,2,4-5,7-11H2,1H3/b6-3+
    ,19-14+/t13-/m0/s1;
    IOYNQIMAUDJVEI-FGWLPLFYSA-N    		 Cl[C@H]=CCO\N=C(\C=2C(=O)CC(C1CCOCC1)CC=
    2O)CC; CCC(=NOCC=CCl)C1=C(O)C[CH](CC1=O)
    C2CCOCC2; CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2
    CCOCC2)O; CC/C(=N\OC/C=C/Cl)/C1=C(C[C@@H
    ](CC1=O)C2CCOCC2)O; CC\C(=N/OC/C=C/Cl)C1
    =C(O)C[C@@H](CC1=O)C2CCOCC2    		 (5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one;
    tepraloxydim
    14594 B8B 4 C6 H7 B18 Co N2 O2 S InChI=1S/C4H7B9N2O2S.C2B9
    .Co/c14-18(16,17)15-2-1-4
    -3-5-7-6(4)10(4)8(3,4)9(3
    ,5)11(5,7)12(6,7,10)13(8,
    9,10)11;1-2-4-5-3(1)7(1)6
    (1,2)8(2,4)10(4,5)9(3,5,7
    )11(6,7,8)10;/h15H,1-2H2,
    (H2,14,16,17);;/q2*-3;+6;
    XNSHSPCCSMHWNL-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787B911C
    232C4%105[Co]76121234B567B118B559B66%10B
    272B667B%1055B911B565C318C4752CCNS(=O)(=
    O)N; N[S](=O)(=O)NCC[C]1234[C@]56[B]789[
    B]15%10[B]7%11%12[B]8%13%14[B]69%15[B]%1
    3%16%17[B]%11%14%18[B]2%10%12[B]3%16%18[
    Co]4%15%17%19%20[B]%21%22%23[C@@]%24%25[
    C@]%26%27[B]%24%28%29[B]%21%25%30[B]%28%
    31%32[B]%26%29%33[B]%19%27%34[B]%31%33%3
    5[B]%22%30%32[B]%20%23%34%35; N[S](=O)(=
    O)NCC[C]1234[C]56[B]789[B]15%10[B]7%11%1
    2[B]8%13%14[B]69%15[B]%13%16%17[B]%11%14
    %18[B]2%10%12[B]3%16%18[Co]4%15%17%19%20
    [B]%21%22%23[C]%24%25[C]%26%27[B]%24%28%
    29[B]%21%25%30[B]%28%31%32[B]%26%29%33[B
    ]%19%27%34[B]%31%33%35[B]%22%30%32[B]%20
    %23%34%35    		 cobaltcarborane
    14595 B8C 1 C21 H25 N4 O15 P InChI=1S/C21H25N4O15P/c1-
    7-3-9-10(4-8(7)2)25(5-11(
    26)13(28)12(27)6-39-41(36
    ,37)38)18-21(24-9,19(34)2
    3-20(35)22-18)40-15(17(32
    )33)14(29)16(30)31/h3-4,1
    1-13,24,26-29H,5-6H2,1-2H
    3,(H,30,31)(H,32,33)(H,23
    ,34,35)(H2,36,37,38)/b15-
    14+/t11-,12-,13-,21-/m0/s
    1;
    CYUZEIATLQOYCB-IVDAFHBWSA-N    		 Cc1cc2N[C@@]3(O\C(C(O)=O)=C(O)/C(O)=O)C(
    =O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@@H](O
    )CO[P](O)(O)=O)c2cc1C; Cc1cc2c(cc1C)N(C3
    =NC(=O)NC(=O)C3(N2)OC(=C(C(=O)O)O)C(=O)O
    )CC(C(C(COP(=O)(O)O)O)O)O; Cc1cc2N[C]3(O
    C(C(O)=O)=C(O)C(O)=O)C(=O)NC(=O)N=C3N(C[
    CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
    ; Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]3(N
    2)O/C(=C(\C(=O)O)/O)/C(=O)O)C[C@@H]([C@@
    H]([C@H](COP(=O)(O)O)O)O)O    		 (~{E})-2-[[(4~{a}~{S})-7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2~{S},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-5~{H}-benzo[g]pteridin-4~{a}-yl]oxy]-3-oxidanyl-but-2-enedioic acid
    14596 B8D 1 C7 H14 O6 InChI=1S/C7H14O6/c1-12-6-
    3(2-8)13-7(11)5(10)4(6)9/
    h3-11H,2H2,1H3/t3-,4-,5-,
    6-,7+/m1/s1;
    UGQUOHHDWLIZQM-GKHCUFPYSA-N    		 CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1CO; CO
    [C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1
    CO; OC1C(OC)C(OC(O)C1O)CO; COC1C(OC(C(C1
    O)O)O)CO; CO[C@@H]1[C@H](O[C@@H]([C@@H](
    [C@H]1O)O)O)CO    		 4-O-methyl-alpha-D-glucopyranose;
    4-O-methyl-alpha-D-glucose;
    4-O-methyl-D-glucose;
    4-O-methyl-glucose
    14597 B8E
    ZINC000000134784    		 2 C13 H13 N O2 S InChI=1S/C13H13NO2S/c1-9-
    11(8-12(15)16-2)14-13(17-
    9)10-6-4-3-5-7-10/h3-7H,8
    H2,1-2H3;
    IGRGQWSVDTYHID-UHFFFAOYSA-N    		 Cc1c(nc(s1)c2ccccc2)CC(=O)OC; COC(=O)Cc1
    nc(sc1C)c2ccccc2    		 methyl 2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethanoate
    14598 B8F
    CHEMBL487887
    ZINC000013558221    		 1 C30 H46 O3 InChI=1S/C30H46O3/c1-18-1
    0-15-30(25(32)33)17-16-28
    (6)20(24(30)19(18)2)8-9-2
    2-27(5)13-12-23(31)26(3,4
    )21(27)11-14-29(22,28)7/h
    8,18-19,21-22,24H,9-17H2,
    1-7H3,(H,32,33)/t18-,19+,
    21+,22-,24+,27+,28-,29-,3
    0+/m1/s1;
    MUCRYNWJQNHDJH-OADIDDRXSA-N    		 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(
    C)C)C)C)C2C1C)C)C(=O)O; C[C@@H]1CC[C@@]2
    (CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C
    (C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C
    (O)=O; C1C(=O)C(C3C(C1)(C2CC=C4C(C2(C)CC
    3)(CCC5(C4C(C(CC5)C)C)C(=O)O)C)C)(C)C; C
    [C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]
    3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@
    H]2[C@H]1C)C)C(=O)O; C[CH]1CC[C]2(CC[C]3
    (C)C(=CC[CH]4[C]5(C)CCC(=O)C(C)(C)[CH]5C
    C[C]34C)[CH]2[CH]1C)C(O)=O    		 (5beta)-3-oxours-12-en-28-oic acid;
    Ursonic acid
    14599 B8H
    ZINC000096095282    		 0 C10 H15 N2 O9 P InChI=1S/C10H15N2O9P/c1-1
    2-2-4(9(15)11-10(12)16)8-
    7(14)6(13)5(21-8)3-20-22(
    17,18)19/h2,5-8,13-14H,3H
    2,1H3,(H,11,15,16)(H2,17,
    18,19)/t5-,6-,7-,8+/m1/s1;
    VORAOZTXNOXTGQ-XUTVFYLZSA-N    		 CN1C=C([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H
    ](O)[C@H]2O)C(=O)NC1=O; CN1C=C(C(=O)NC1=
    O)C2C(C(C(O2)COP(=O)(O)O)O)O; CN1C=C([CH
    ]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O
    )NC1=O; CN1C=C(C(=O)NC1=O)[C@H]2[C@@H]([
    C@@H]([C@H](O2)COP(=O)(O)O)O)O    		 [(2~{R},3~{S},4~{R},5~{S})-5-[1-methyl-2,4-bis(oxidanylidene)pyrimidin-5-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
    14600 B8I
    CHEMBL5184305    		 2 C25 H32 N10 O3 InChI=1S/C25H32N10O3/c1-3
    2-16-18(15-27-32)29-24-30
    -20-7-9-34(10-8-26)23(36)
    21(20)22(31-24)28-17-3-5-
    19(6-4-17)33-11-13-35(14-
    12-33)25(37)38-2/h7,9,15-
    17,19H,3-6,10-14H2,1-2H3,
    (H2,28,29,30,31)/t17-,19-;
    HGLZLKIEOLRRSD-UAPYVXQJSA-N    		 COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3nc(N
    c4cnn(C)c4)nc5C=CN(CC#N)C(=O)c35; Cn1cc(
    cn1)Nc2nc3c(c(n2)NC4CCC(CC4)N5CCN(CC5)C(
    =O)OC)C(=O)N(C=C3)CC#N; COC(=O)N1CCN(CC1
    )[C@@H]2CC[C@H](CC2)Nc3nc(Nc4cnn(C)c4)nc
    5C=CN(CC#N)C(=O)c35    		 methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate
    Reference:
    • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
    • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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