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Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

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

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    14601
    B8J    		 2 C33 H35 F3 N8 O2 InChI=1S/C33H35F3N8O2/c1-
    40-28-5-2-3-6-29(28)44(32
    (40)46)24-11-16-41(17-12-
    24)14-4-15-43-27-13-18-42
    (31(45)26-19-37-21-38-26)
    20-25(27)30(39-43)22-7-9-
    23(10-8-22)33(34,35)36/h2
    -3,5-10,19,21,24H,4,11-18
    ,20H2,1H3,(H,37,38);
    MHNXUUQVKHVSPU-UHFFFAOYSA-N    		 CN1c2ccccc2N(C1=O)C3CCN(CC3)CCCn4c5c(c(n
    4)c6ccc(cc6)C(F)(F)F)CN(CC5)C(=O)c7cnc[n
    H]7; CN1C(=O)N(C2CCN(CCCn3nc(c4ccc(cc4)C
    (F)(F)F)c5CN(CCc35)C(=O)c6[nH]cnc6)CC2)c
    7ccccc17; c21ccccc1N(C(=O)N2C3CCN(CC3)CC
    Cn4c6c(c(n4)c5ccc(cc5)C(F)(F)F)CN(CC6)C(
    c7ncnc7)=O)C    		 1-[1-(3-{5-(1H-imidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
    14602
    B8K    		 0 C12 H18 N5 O9 P InChI=1S/C12H18N5O9P/c1-4
    (18)16-3-17(9-6(16)10(21)
    15-12(13)14-9)11-8(20)7(1
    9)5(26-11)2-25-27(22,23)2
    4/h5,7-8,11,19-20H,2-3H2,
    1H3,(H2,22,23,24)(H3,13,1
    4,15,21)/t5-,7-,8-,11-/m1
    /s1;
    DXTUMKLYEDQWDN-IOSLPCCCSA-N    		 CC(=O)N1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@
    H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O; CC(=
    O)N1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP
    (=O)(O)O)O)O; CC(=O)N1CN([CH]2O[CH](CO[P
    ](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3
    )N; CC(=O)N1CN([C@@H]2O[C@H](CO[P](O)(O)
    =O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N    		 7-acetyl, guanosine-5'-monophosphate
    14603
    B8L
    DB02155
    ZINC000034285255    		 1 C32 H36 N2 O7 InChI=1S/C32H36N2O7/c1-4-
    19(2)24-16-22(11-13-27(24
    )35)31(38)34-26-18-33-15-
    5-6-29(26)41-32(39)21-9-7
    -20(8-10-21)30(37)25-17-2
    3(40-3)12-14-28(25)36/h7-
    14,16-17,19,26,29,33,35-3
    6H,4-6,15,18H2,1-3H3,(H,3
    4,38)/t19-,26+,29+/m0/s1;
    XVLMXAUKCDSMMW-YXLARRHKSA-N    		 CC[CH](C)c1cc(ccc1O)C(=O)N[CH]2CNCCC[CH]
    2OC(=O)c3ccc(cc3)C(=O)c4cc(OC)ccc4O; CCC
    (C)c1cc(ccc1O)C(=O)NC2CNCCCC2OC(=O)c3ccc
    (cc3)C(=O)c4cc(ccc4O)OC; CC[C@H](C)c1cc(
    ccc1O)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3cc
    c(cc3)C(=O)c4cc(ccc4O)OC; O=C(c1cc(OC)cc
    c1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc
    (O)c(c3)C(C)CC; CC[C@H](C)c1cc(ccc1O)C(=
    O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)C(=
    O)c4cc(OC)ccc4O    		 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXY-5-METHOXYBENZOYL)BENZOATE;
    BALANOL ANALOG 8
    14604
    B8M
    ZINC000058632247    		 1 C16 H30 O InChI=1S/C16H30O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h6-9,17H,2-5,10
    -16H2,1H3/b7-6-,9-8+;
    IUVFLMAKSXSTQK-NMMTYZSQSA-N    		 CCCCC\C=C/C=C/CCCCCCCO; CCCCCC=CC=CCCCCC
    CCO; OCCCCCCC/C=C/C=C\CCCCC    		 (8E,10Z)-HEXADECA-8,10-DIEN-1-OL
    14605
    B8N    		 0 C14 H22 N3 O11 P InChI=1S/C14H22N3O11P/c1-
    16-4-6(12(20)17(14(16)23)
    3-2-7(15)13(21)22)11-10(1
    9)9(18)8(28-11)5-27-29(24
    ,25)26/h4,7-11,18-19H,2-3
    ,5,15H2,1H3,(H,21,22)(H2,
    24,25,26)/t7-,8-,9-,10-,1
    1+/m1/s1;
    BVRIEBGMUPJSJF-ILAIQSSSSA-N    		 CN1C=C(C(=O)N(C1=O)CC[C@H](C(=O)O)N)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
    ; CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O
    )[CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O; CN1
    C=C(C(=O)N(C1=O)CCC(C(=O)O)N)C2C(C(C(O2)
    COP(=O)(O)O)O)O; CN1C=C([C@@H]2O[C@H](CO
    [P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N(CC[C
    @@H](N)C(O)=O)C1=O    		 (2~{R})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
    14606
    B8O
    CHEMBL4574669    		 2 C21 H25 N5 O3 InChI=1S/C21H25N5O3/c1-25
    -11-14(13-3-4-17-18(10-13
    )29-8-7-28-17)9-15(12-25)
    23-21-24-16-5-6-22-19(16)
    20(27)26(21)2/h3-6,10,14-
    15,22H,7-9,11-12H2,1-2H3,
    (H,23,24)/t14-,15+/m0/s1;
    PUFPGLSWMMJNSE-LSDHHAIUSA-N    		 CN1C[CH](C[CH](C1)c2ccc3OCCOc3c2)NC4=Nc5
    cc[nH]c5C(=O)N4C; CN1C[C@@H](C[C@@H](C1)
    c2ccc3OCCOc3c2)NC4=Nc5cc[nH]c5C(=O)N4C;
    CN1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4cc
    c5c(c4)OCCO5; CN1C[C@H](C[C@H](C1)NC2=Nc
    3cc[nH]c3C(=O)N2C)c4ccc5c(c4)OCCO5; C1(C
    N(CC(C1)NC2=Nc3c(C(N2C)=O)ncc3)C)c4cc5c(
    cc4)OCCO5    		 2-{[(3R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpiperidin-3-yl]amino}-3-methyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
    14607
    B8P
    CHEMBL4095967    		 1 C17 H15 N3 O3 InChI=1S/C17H15N3O3/c21-1
    6(22)9-8-15-17(23-11-12-5
    -3-4-10-18-12)20-14-7-2-1
    -6-13(14)19-15/h1-7,10H,8
    -9,11H2,(H,21,22);
    TXJSUZJFIYIMRT-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(c(n2)OCc3ccccn3)CCC(=O)O;
    c21ccccc1nc(CCC(=O)O)c(n2)OCc3ccccn3; OC
    (=O)CCc1nc2ccccc2nc1OCc3ccccn3    		 3-{3-[(pyridin-2-yl)methoxy]quinoxalin-2-yl}propanoic acid
    14608
    B8Q    		 0 C10 H18 N3 O8 P InChI=1S/C10H18N3O8P/c1-1
    2-6(11)2-3-13(10(12)16)9-
    8(15)7(14)5(21-9)4-20-22(
    17,18)19/h2-3,5-9,14-15H,
    4,11H2,1H3,(H2,17,18,19)/
    t5-,6+,7-,8-,9-/m1/s1;
    HUUPYGHSEPUDJF-ANZWQOBJSA-N    		 CN1C(C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)
    O)N; CN1[CH](N)C=CN([CH]2O[CH](CO[P](O)(
    O)=O)[CH](O)[CH]2O)C1=O; CN1C(C=CN(C1=O)
    [C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O
    )O)O)N; CN1[C@H](N)C=CN([C@@H]2O[C@H](CO
    [P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O    		 3-methyl, cytidine-5'-monophosphate
    14609
    B8R    		 0 C13 H27 N3 O3 InChI=1S/C13H27N3O3/c1-16
    (2)12(17)10(14)8-6-4-3-5-
    7-9-11(15)13(18)19/h10-11
    H,3-9,14-15H2,1-2H3,(H,18
    ,19)/t10-,11+/m1/s1;
    DSPAEOWBCAUTMS-MNOVXSKESA-N    		 C(C(CCCCCCCC(N)C(=O)N(C)C)N)(=O)O; CN(C)
    C(=O)[C@@H](CCCCCCC[C@@H](C(=O)O)N)N; CN
    (C)C(=O)[CH](N)CCCCCCC[CH](N)C(O)=O; CN(
    C)C(=O)C(CCCCCCCC(C(=O)O)N)N; CN(C)C(=O)
    [C@H](N)CCCCCCC[C@H](N)C(O)=O    		 (2S,10R)-2,10-diamino-11-(dimethylamino)-11-oxoundecanoic acid
    14610
    B8S
    CHEMBL1171503
    ZINC000058655646    		 1 C34 H33 Cl2 F N6 O3 InChI=1S/C34H33Cl2FN6O3/c
    1-40-30-10-6-25(35)20-31(
    30)43(34(40)46)27-12-17-4
    1(18-13-27)15-2-16-42-33(
    45)28(11-14-39-42)23-5-9-
    29(36)24(19-23)21-38-32(4
    4)22-3-7-26(37)8-4-22/h3-
    11,14,19-20,27H,2,12-13,1
    5-18,21H2,1H3,(H,38,44);
    LWFRBSJHBRLMJP-UHFFFAOYSA-N    		 CN1C(=O)N(C2CCN(CCCN3N=CC=C(C3=O)c4ccc(C
    l)c(CNC(=O)c5ccc(F)cc5)c4)CC2)c6cc(Cl)cc
    c16; CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CCCN4C
    (=O)C(=CC=N4)c5ccc(c(c5)CNC(=O)c6ccc(cc6
    )F)Cl)Cl; CN5C(=O)N(C1CCN(CC1)CCCN2C(C(=
    CC=N2)c4ccc(Cl)c(CNC(=O)c3ccc(cc3)F)c4)=
    O)c6cc(Cl)ccc56    		 N-{[2-chloro-5-(2-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]methyl}-4-fluorobenzamide
    14611
    B8T
    ZINC000096095256    		 0 C10 H16 N3 O8 P InChI=1S/C10H16N3O8P/c1-1
    1-6-2-3-13(10(16)12-6)9-8
    (15)7(14)5(21-9)4-20-22(1
    7,18)19/h2-3,5,7-9,14-15H
    ,4H2,1H3,(H,11,12,16)(H2,
    17,18,19)/t5-,7-,8-,9-/m1
    /s1;
    GTYSZZKMWYKWQR-ZOQUXTDFSA-N    		 CNC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)
    =O)[CH](O)[CH]2O; CNC1=NC(=O)N(C=C1)[C@H
    ]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
    ; CNC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O
    )O)O)O; CNC1=NC(=O)N(C=C1)[C@@H]2O[C@H](
    CO[P](O)(O)=O)[C@@H](O)[C@H]2O    		 4-methyl, cytidine-5'-monophosphate
    14612
    B8V    		 2 C35 H46 F3 N5 O2 S InChI=1S/C35H46F3N5O2S/c1
    -45-32-8-4-3-7-28(32)25-1
    2-17-42(18-13-25)23-27(44
    )24-43-31-11-14-39-22-29(
    31)34(40-43)26-9-10-30(35
    (36,37)38)33(21-26)46-20-
    19-41-15-5-2-6-16-41/h3-4
    ,7-10,21,25,27,39,44H,2,5
    -6,11-20,22-24H2,1H3/t27-
    /m0/s1;
    VEQXQVUVDISNGH-MHZLTWQESA-N    		 COc1ccccc1C2CCN(CC2)C[C@H](O)Cn3nc(c4CNC
    Cc34)c5ccc(c(SCCN6CCCCC6)c5)C(F)(F)F; CO
    c1ccccc1C2CCN(CC2)CC(Cn3c4c(c(n3)c5ccc(c
    (c5)SCCN6CCCCC6)C(F)(F)F)CNCC4)O; c1(ccc
    (C(F)(F)F)c(c1)SCCN2CCCCC2)c3nn(c4c3CNCC
    4)CC(CN5CCC(CC5)c6ccccc6OC)O; COc1ccccc1
    C2CCN(CC2)C[CH](O)Cn3nc(c4CNCCc34)c5ccc(
    c(SCCN6CCCCC6)c5)C(F)(F)F; COc1ccccc1C2C
    CN(CC2)C[C@@H](Cn3c4c(c(n3)c5ccc(c(c5)SC
    CN6CCCCC6)C(F)(F)F)CNCC4)O    		 (2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol
    14613
    B8W
    CHEMBL1812049
    ZINC000072107111    		 0 C11 H16 N5 O8 P InChI=1S/C11H16N5O8P/c1-2
    2-9-5-8(14-11(12)15-9)16(
    3-13-5)10-7(18)6(17)4(24-
    10)2-23-25(19,20)21/h3-4,
    6-7,10,17-18H,2H2,1H3,(H2
    ,12,14,15)(H2,19,20,21)/t
    4-,6-,7-,10-/m1/s1;
    LGIVPNCELBIIMS-KQYNXXCUSA-N    		 COc1nc(N)nc2n(cnc12)[C@@H]3O[C@H](CO[P](
    O)(O)=O)[C@@H](O)[C@H]3O; COc1c2c(nc(n1)
    N)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O; COc1
    c2c(nc(n1)N)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)O)O)O; COc1nc(N)nc2n(cn
    c12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]
    3O    		 6-methyl, guanosine-5'-monophosphate
    14614
    B8X    		 1 C25 H27 N O3 S InChI=1S/C25H27NO3S/c1-2-
    5-19-7-8-20(18-9-11-21(12
    -10-18)30(28,29)15-14-27)
    16-22(19)23-17-24(23)25-6
    -3-4-13-26-25/h3-4,6-13,1
    6,23-24,27H,2,5,14-15,17H
    2,1H3/t23-,24-/m1/s1;
    OOMBYXBTLUCTCM-DNQXCXABSA-N    		 CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(
    cc4)[S](=O)(=O)CCO; CCCc1ccc(cc1C2CC2c3c
    cccn3)c4ccc(cc4)S(=O)(=O)CCO; CCCc1ccc(c
    c1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(
    =O)CCO; CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn
    3)c4ccc(cc4)S(=O)(=O)CCO    		 2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
    14615
    B8Y
    CHEMBL1171505
    ZINC000058660620    		 1 C34 H33 Cl2 F N6 O3 InChI=1S/C34H33Cl2FN6O3/c
    1-40-29-10-6-25(35)20-30(
    29)43(34(40)46)27-11-16-4
    1(17-12-27)14-2-15-42-18-
    13-38-31(33(42)45)23-5-9-
    28(36)24(19-23)21-39-32(4
    4)22-3-7-26(37)8-4-22/h3-
    10,13,18-20,27H,2,11-12,1
    4-17,21H2,1H3,(H,39,44);
    MNEPYBOQUOAGHK-UHFFFAOYSA-N    		 C1C(CCN(C1)CCCN2C(C(=NC=C2)c4ccc(Cl)c(CN
    C(=O)c3ccc(cc3)F)c4)=O)N6C(=O)N(C)c5c6cc
    (cc5)Cl; CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CC
    CN4C=CN=C(C4=O)c5ccc(c(c5)CNC(=O)c6ccc(c
    c6)F)Cl)Cl; CN1C(=O)N(C2CCN(CCCN3C=CN=C(
    C3=O)c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)CC
    2)c6cc(Cl)ccc16    		 N-{[2-chloro-5-(4-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-3,4-dihydropyrazin-2-yl)phenyl]methyl}-4-fluorobenzamide
    14616
    B8Z
    CHEMBL3752694
    ZINC000013011838    		 2 C20 H16 F N3 O4 S2 InChI=1S/C20H16FN3O4S2/c1
    -26-15-7-13-17(8-16(15)27
    -2)30-20(23-13)24-19(25)1
    4-10-29-18(22-14)9-28-12-
    5-3-11(21)4-6-12/h3-8,10H
    ,9H2,1-2H3,(H,23,24,25);
    PCKXVDUIUFNAJD-UHFFFAOYSA-N    		 COc1cc2sc(NC(=O)c3csc(COc4ccc(F)cc4)n3)n
    c2cc1OC; COc1cc2c(cc1OC)sc(n2)NC(=O)c3cs
    c(n3)COc4ccc(cc4)F    		 ~{N}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy)methyl]-1,3-thiazole-4-carboxamide
    14617
    B90
    CHEMBL510893    		 2 C23 H22 N7 O P InChI=1S/C23H22N7OP/c1-15
    -4-9-20-19(12-27-29-20)18
    (15)10-11-30-14-26-21-22(
    24-13-25-23(21)30)28-16-5
    -7-17(8-6-16)32(2,3)31/h4
    -14H,1-3H3,(H,27,29)(H,24
    ,25,28)/b11-10+;
    UNPSONVHRMUXFE-ZHACJKMWSA-N    		 Cc1ccc2c(c1C=Cn3cnc4c3ncnc4Nc5ccc(cc5)P(
    =O)(C)C)cn[nH]2; Cc1ccc2c(c1/C=C/n3cnc4c
    3ncnc4Nc5ccc(cc5)P(=O)(C)C)cn[nH]2; Cc1c
    cc2[nH]ncc2c1\C=C\n3cnc4c(Nc5ccc(cc5)[P]
    (C)(C)=O)ncnc34; O=P(c1ccc(cc1)Nc5ncnc2c
    5ncn2\C=C\c3c(ccc4c3cnn4)C)(C)C; Cc1ccc2
    [nH]ncc2c1C=Cn3cnc4c(Nc5ccc(cc5)[P](C)(C
    )=O)ncnc34    		 N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine
    14618
    B91
    CHEMBL539433
    ZINC000042919869    		 2 C29 H25 F3 N8 O InChI=1S/C29H25F3N8O/c1-1
    7-3-4-20(9-19(17)7-8-39-1
    6-36-25-26(37-22-5-6-22)3
    3-14-34-27(25)39)28(41)38
    -23-10-21(29(30,31)32)11-
    24(12-23)40-13-18(2)35-15
    -40/h3-4,7-16,22H,5-6H2,1
    -2H3,(H,38,41)(H,33,34,37
    )/b8-7+;
    XQBYDVRVYRYLCH-BQYQJAHWSA-N    		 Cc1ccc(cc1C=Cn2cnc3c2ncnc3NC4CC4)C(=O)Nc
    5cc(cc(c5)n6cc(nc6)C)C(F)(F)F; Cc1ccc(cc
    1/C=C/n2cnc3c2ncnc3NC4CC4)C(=O)Nc5cc(cc(
    c5)n6cc(nc6)C)C(F)(F)F; FC(F)(F)c2cc(cc(
    n1cc(nc1)C)c2)NC(=O)c3cc(c(cc3)C)\C=C\n4
    c5ncnc(c5nc4)NC6CC6; Cc1cn(cn1)c2cc(NC(=
    O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc45)c
    3)cc(c2)C(F)(F)F; Cc1cn(cn1)c2cc(NC(=O)c
    3ccc(C)c(C=Cn4cnc5c(NC6CC6)ncnc45)c3)cc(
    c2)C(F)(F)F    		 3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
    14619
    B92
    ZINC000058632249    		 2 C29 H35 N5 O9 InChI=1S/C29H35N5O9/c1-17
    (35)21(15-26(39)40)31-27(
    41)23-14-19-9-5-6-10-22(1
    9)33-28(42)32(29(43)34(23
    )33)16-20(11-12-25(37)38)
    30-24(36)13-18-7-3-2-4-8-
    18/h2-4,7-8,14,20-23H,5-6
    ,9-13,15-16H2,1H3,(H,30,3
    6)(H,31,41)(H,37,38)(H,39
    ,40)/t20-,21-,22-,23-/m0/
    s1;
    BGEXQSKGWCDSIQ-MLCQCVOFSA-N    		 CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C2CCC
    C[C@@H]2N3N1C(=O)N(C[C@H](CCC(O)=O)NC(=O
    )Cc4ccccc4)C3=O; CC(=O)[C@H](CC(=O)O)NC(
    =O)[C@@H]1C=C2CCCC[C@@H]2N3N1C(=O)N(C3=O
    )C[C@H](CCC(=O)O)NC(=O)Cc4ccccc4; CC(=O)
    [CH](CC(O)=O)NC(=O)[CH]1C=C2CCCC[CH]2N3N
    1C(=O)N(C[CH](CCC(O)=O)NC(=O)Cc4ccccc4)C
    3=O; CC(=O)C(CC(=O)O)NC(=O)C1C=C2CCCCC2N
    3N1C(=O)N(C3=O)CC(CCC(=O)O)NC(=O)Cc4cccc
    c4    		 (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid
    14620
    B93
    ZINC000058632252    		 2 C29 H35 N7 O7 InChI=1S/C29H35N7O7/c1-17
    (37)22(14-25(38)39)33-27(
    41)24-12-19(11-18-5-3-2-4
    -6-18)15-35-28(42)34(29(4
    3)36(24)35)10-9-30-26(40)
    20-7-8-21-23(13-20)32-16-
    31-21/h7-8,12-13,16,18,22
    ,24H,2-6,9-11,14-15H2,1H3
    ,(H,30,40)(H,31,32)(H,33,
    41)(H,38,39)/t22-,24-/m0/
    s1;
    CSBIJWXSABAIKK-UPVQGACJSA-N    		 CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C(CC2
    CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc
    5c4)C3=O; CC(=O)[C@H](CC(=O)O)NC(=O)[C@@
    H]1C=C(CN2N1C(=O)N(C2=O)CCNC(=O)c3ccc4c(
    c3)nc[nH]4)CC5CCCCC5; CC(=O)C(CC(=O)O)NC
    (=O)C1C=C(CN2N1C(=O)N(C2=O)CCNC(=O)c3ccc
    4c(c3)nc[nH]4)CC5CCCCC5; CC(=O)[CH](CC(O
    )=O)NC(=O)[CH]1C=C(CC2CCCCC2)CN3N1C(=O)N
    (CCNC(=O)c4ccc5[nH]cnc5c4)C3=O    		 (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
    14621
    B94
    ZINC000058661103    		 4 C26 H30 Cl N5 O9 InChI=1S/C26H30ClN5O9/c1-
    15(33)19(14-23(37)38)29-2
    4(39)20-9-8-18(10-11-28-2
    1(34)13-16-4-6-17(27)7-5-
    16)31-25(40)30(26(41)32(2
    0)31)12-2-3-22(35)36/h4-9
    ,18-20H,2-3,10-14H2,1H3,(
    H,28,34)(H,29,39)(H,35,36
    )(H,37,38)/t18-,19-,20-/m
    0/s1;
    FCUBCMCZKNHBIS-UFYCRDLUSA-N    		 CC(=O)C(CC(=O)O)NC(=O)C1C=CC(N2N1C(=O)N(
    C2=O)CCCC(=O)O)CCNC(=O)Cc3ccc(cc3)Cl; CC
    (=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C[C@H](
    N2N1C(=O)N(C2=O)CCCC(=O)O)CCNC(=O)Cc3ccc
    (cc3)Cl; CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H
    ]1C=C[C@@H](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(
    =O)N(CCCC(O)=O)C3=O; CC(=O)[CH](CC(O)=O)
    NC(=O)[CH]1C=C[CH](CCNC(=O)Cc2ccc(Cl)cc2
    )N3N1C(=O)N(CCCC(O)=O)C3=O    		 (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
    14622
    B95
    CHEMBL1173694
    ZINC000000943080    		 1 C17 H16 Br N3 O2 InChI=1S/C17H16BrN3O2/c18
    -12-5-1-4-8-15(12)23-11-1
    7(22)19-10-9-16-20-13-6-2
    -3-7-14(13)21-16/h1-8H,9-
    11H2,(H,19,22)(H,20,21);
    XWFRNTHGPRGCNS-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)CCNC(=O)COc3ccccc3Br
    ; Brc1ccccc1OCC(=O)NCCc2[nH]c3ccccc3n2    		 N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide
    14623
    B96
    CHEMBL103667
    DB03044
    ZINC000024044436    		 12 C31 H37 N5 O3 InChI=1S/C31H37N5O3/c1-22
    -9-11-23(12-10-22)36-29(2
    1-28(34-36)31(2,3)4)33-30
    (37)32-26-13-14-27(25-8-6
    -5-7-24(25)26)39-20-17-35
    -15-18-38-19-16-35/h5-14,
    21H,15-20H2,1-4H3,(H2,32,
    33,37);
    MVCOAUNKQVWQHZ-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3c
    cc(c4c3cccc4)OCCN5CCOCC5; O=C(Nc2cc(nn2c
    1ccc(cc1)C)C(C)(C)C)Nc5c3c(cccc3)c(OCCN4
    CCOCC4)cc5; Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3
    ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C    		 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA
    14624
    B97
    CHEMBL1231206
    DB07430
    ZINC000039258365    		 8 C21 H18 N4 O S InChI=1S/C21H18N4OS/c1-11
    -3-4-13(10-22-11)15-6-5-1
    4-16(25-15)7-8-17-18(14)1
    9-20(27-17)21(26)24-12(2)
    9-23-19/h3-8,10,12,23H,9H
    2,1-2H3,(H,24,26)/t12-/m1
    /s1;
    CMWRPDHVGMHLSZ-GFCCVEGCSA-N    		 C[CH]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc
    5)C(=O)N1; O=C3NC(CNc2c4c1ccc(nc1ccc4sc2
    3)c5ccc(nc5)C)C; Cc1ccc(cn1)c2ccc3c(n2)c
    cc4c3c5c(s4)C(=O)N[C@@H](CN5)C; C[C@@H]1
    CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O
    )N1; Cc1ccc(cn1)c2ccc3c(n2)ccc4c3c5c(s4)
    C(=O)NC(CN5)C    		 (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one
    14625
    B98
    CHEMBL555205
    DB07431
    ZINC000039258537    		 2 C13 H15 N3 O2 S InChI=1S/C13H15N3O2S/c1-1
    8-8-2-3-10-9(4-8)11-12(19
    -10)13(17)16-7(5-14)6-15-
    11/h2-4,7,15H,5-6,14H2,1H
    3,(H,16,17)/t7-/m1/s1;
    TXYKBKYDFZQOCB-SSDOTTSWSA-N    		 COc1ccc2c(c1)c3c(s2)C(=O)N[C@@H](CN3)CN;
    O=C2NC(CNc1c3cc(OC)ccc3sc12)CN; COc1ccc
    2c(c1)c3c(s2)C(=O)NC(CN3)CN; COc1ccc2sc3
    C(=O)N[CH](CN)CNc3c2c1; COc1ccc2sc3C(=O)
    N[C@H](CN)CNc3c2c1    		 (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
    14626
    B99
    CHEMBL593490
    ZINC000045339871    		 1 C28 H25 N5 O2 InChI=1S/C28H25N5O2/c1-17
    -24-11-18(6-7-27(24)33-32
    -17)25-12-22(14-31-28(25)
    19-8-9-34-15-19)35-16-21(
    29)10-20-13-30-26-5-3-2-4
    -23(20)26/h2-9,11-15,21,3
    0H,10,16,29H2,1H3,(H,32,3
    3)/t21-/m0/s1;
    XONRTPBYDAFIRW-NRFANRHFSA-N    		 Cc1[nH]nc2ccc(cc12)c3cc(OC[C@@H](N)Cc4c[
    nH]c5ccccc45)cnc3c6cocc6; Cc1c2cc(ccc2n[
    nH]1)c3cc(cnc3c4ccoc4)OC[C@H](Cc5c[nH]c6
    c5cccc6)N; Cc1c2cc(ccc2n[nH]1)c3cc(cnc3c
    4ccoc4)OCC(Cc5c[nH]c6c5cccc6)N; Cc1[nH]n
    c2ccc(cc12)c3cc(OC[CH](N)Cc4c[nH]c5ccccc
    45)cnc3c6cocc6    		 (2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine
    14627
    B9A    		 0 C46 H58 N8 O2 S2 InChI=1S/C46H58N8O2S2/c55
    -41-19-20-42(56)50-28-30-
    58-32-34-12-8-16-38-44(34
    )54-40-18-4-2-14-36(40)46
    (38)52-26-10-24-48-22-6-5
    -21-47-23-9-25-51-45-35-1
    3-1-3-17-39(35)53-43-33(1
    1-7-15-37(43)45)31-57-29-
    27-49-41/h1-4,7-8,11-18,4
    1,47-49,51-52,55H,5-6,9-1
    0,19-32H2,(H,50,56);
    AZXQEXOKCCCKTN-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c4cccc(c4n2)CSCCNC(CCC(=O)N
    CCSCc5cccc6c5nc7ccccc7c6NCCCNCCCCNCCCN3)
    O; OC1CCC(=O)NCCSCc2cccc3c(NCCCNCCCCNCCC
    Nc4c5ccccc5nc6c(CSCCN1)cccc46)c7ccccc7nc
    23; O=C4NCCSCc7c6nc1c(cccc1)c(NCCCNCCCCN
    CCCNc3c5c(nc2c(cccc23)CSCCNC(O)CC4)cccc5
    )c6ccc7; c1ccc2c(c1)c3c4cccc(c4n2)CSCCN[
    C@H](CCC(=O)NCCSCc5cccc6c5nc7ccccc7c6NCC
    CNCCCCNCCCN3)O    		 MACROCYCLIC-BIS-9-AMINO-ACRIDINE
    14628
    B9B    		 0 C13 H20 N5 O8 P InChI=1S/C13H20N5O8P/c1-2
    -3-24-11-7-10(16-13(14)17
    -11)18(5-15-7)12-9(20)8(1
    9)6(26-12)4-25-27(21,22)2
    3/h5-6,8-9,12,19-20H,2-4H
    2,1H3,(H2,14,16,17)(H2,21
    ,22,23)/t6-,8-,9-,12-/m1/
    s1;
    BEBGGMIXLKQJTH-WOUKDFQISA-N    		 CCCOc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O
    )(O)=O)[CH](O)[CH]3O; CCCOc1c2c(nc(n1)N)
    n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=
    O)(O)O)O)O; CCCOc1nc(N)nc2n(cnc12)[C@@H]
    3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O;
    CCCOc1c2c(nc(n1)N)n(cn2)C3C(C(C(O3)COP(=
    O)(O)O)O)O    		 6-propyl, guanosine-5'-monophosphate
    14629
    B9C
    CHEMBL4457858    		 1 C24 H27 N7 O2 S InChI=1S/C24H27N7O2S/c1-3
    4(32,33)30-21-5-3-2-4-17(
    21)15-26-19-7-8-22-20(14-
    19)24(29-28-22)18-6-9-23(
    27-16-18)31-12-10-25-11-1
    3-31/h2-9,14,16,25-26,30H
    ,10-13,15H2,1H3,(H,28,29);
    ZTJQDVXGJTWIGK-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccccc1CNc2ccc3[nH]nc(c4cc
    c(nc4)N5CCNCC5)c3c2; CS(=O)(=O)Nc1ccccc1
    CNc2ccc3c(c2)c(n[nH]3)c4ccc(nc4)N5CCNCC5
    ; C1N(CCNC1)c2ncc(cc2)c3nnc4c3cc(cc4)NCc
    5ccccc5NS(C)(=O)=O    		 N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
    14630
    B9D
    ZINC000098208694    		 8 C6 H11 F O6 InChI=1S/C6H11FO6/c7-6(1-
    8)4(11)2(9)3(10)5(12)13-6
    /h2-5,8-12H,1H2/t2-,3-,4+
    ,5-,6+/m1/s1;
    YQZCKDSOGGIGPL-DVKNGEFBSA-N    		 OC[C]1(F)O[CH](O)[CH](O)[CH](O)[CH]1O; C
    (C1(C(C(C(C(O1)O)O)O)O)F)O; FC1(OC(O)C(O
    )C(O)C1O)CO; C([C@]1([C@H]([C@@H]([C@H](
    [C@@H](O1)O)O)O)O)F)O; OC[C@]1(F)O[C@@H]
    (O)[C@H](O)[C@@H](O)[C@@H]1O    		 5-fluoro-alpha-L-idopyranose;
    (2R,3R,4R,5S,6R)-6-fluoranyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;
    5-fluoro-alpha-L-idose;
    5-fluoro-L-idose;
    5-fluoro-idose
    14631
    B9F    		 5 C20 H26 Fe N2 O2 S InChI=1S/C15H21N2O2S.C5H5
    .Fe/c18-12(10-5-1-2-6-10)
    7-3-4-8-13-14-11(9-20-13)
    16-15(19)17-14;1-2-4-5-3-
    1;/h1-2,5-6,11-14,18H,3-4
    ,7-9H2,(H2,16,17,19);1-5H
    ;/t11-,12-,13-,14-;;/m0..
    /s1;
    ZYEYPNBFMRLUKC-MIZLAOAMSA-N    		 C1[C@H]2[C@@H]([C@@H](S1)CCCC[C@@H](C34C
    5[Fe]3678913(C5C6C74)C4C8C9C1C34)O)NC(=O
    )N2; [Fe].O[C@@H](CCCC[C@@H]1SC[C@@H]2NC
    (=O)N[C@H]12)C3CCCC3.C4CCCC4; [Fe].O[CH]
    (CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C3CCCC3.C
    4CCCC4; C1C2C(C(S1)CCCCC(C34C5[Fe]367891
    3(C5C6C74)C4C8C9C1C34)O)NC(=O)N2    		 [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron
    14632
    B9H    		 0 C13 H24 N3 O8 P InChI=1S/C13H24N3O8P/c1-3
    -5-15-9(14)4-6-16(13(15)1
    8)12-11(22-2)10(17)8(24-1
    2)7-23-25(19,20)21/h4,6,8
    -12,17H,3,5,7,14H2,1-2H3,
    (H2,19,20,21)/t8-,9-,10-,
    11-,12-/m1/s1;
    GQHNKIBEOWBMPQ-LZQZFOIKSA-N    		 CCCN1C(C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@
    H](O2)COP(=O)(O)O)O)OC)N; CCCN1C(C=CN(C1
    =O)C2C(C(C(O2)COP(=O)(O)O)O)OC)N; CCCN1[
    C@@H](N)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O
    )[C@@H](O)[C@H]2OC)C1=O; CCCN1[CH](N)C=C
    N([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
    C)C1=O    		 2'-methyl, 3-propyl, cytidine-5'-monophosphate
    14633
    B9I
    ZINC000118306139    		 2 C26 H20 O11 InChI=1S/C26H20O11/c27-11
    -5-7-15-17(9-11)35-18-10-
    12(34-25-21(30)19(28)20(2
    9)22(36-25)23(31)32)6-8-1
    6(18)26(15)14-4-2-1-3-13(
    14)24(33)37-26/h1-10,19-2
    2,25,27-30H,(H,31,32)/t19
    -,20-,21+,22-,25+,26+/m0/
    s1;
    RSSKCAKCONQQRX-MDPQNUMESA-N    		 O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)
    C(O)=O)Oc2ccc3c(Oc4cc(O)ccc4[C@@]35OC(=O
    )c6ccccc56)c2; c1ccc2c(c1)C(=O)OC23c4ccc
    (cc4Oc5c3ccc(c5)OC6C(C(C(C(O6)C(=O)O)O)O
    )O)O; c1ccc2c(c1)C(=O)O[C@@]23c4ccc(cc4O
    c5c3ccc(c5)O[C@H]6[C@@H]([C@H]([C@@H]([C
    @H](O6)C(=O)O)O)O)O)O; O[CH]1[CH](O)[CH]
    (O[CH]([CH]1O)C(O)=O)Oc2ccc3c(Oc4cc(O)cc
    c4[C]35OC(=O)c6ccccc56)c2    		 (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid
    14634
    B9K
    CHEMBL5194871    		 1 C20 H23 N5 O S InChI=1S/C20H23N5OS/c1-14
    -19(24-20(22-14)27-2)15-7
    -8-21-18(13-15)23-16-3-5-
    17(6-4-16)25-9-11-26-12-1
    0-25/h3-8,13H,9-12H2,1-2H
    3,(H,21,23)(H,22,24);
    IATSSYNKRCFJAY-UHFFFAOYSA-N    		 Cc1c([nH]c(n1)SC)c2ccnc(c2)Nc3ccc(cc3)N4
    CCOCC4; CSc1[nH]c(c(C)n1)c2ccnc(Nc3ccc(c
    c3)N4CCOCC4)c2    		 4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine
    14635
    B9L    		 4 C21 H25 N3 O2 InChI=1S/C21H25N3O2/c1-22
    -20(11-15-7-3-2-4-8-15)21
    (26)24-17(14-25)12-16-13-
    23-19-10-6-5-9-18(16)19/h
    2-10,13,17,20,22-23,25H,1
    1-12,14H2,1H3,(H,24,26)/t
    17-,20-/m0/s1;
    KYNKFSNOGATNQP-PXNSSMCTSA-N    		 CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]
    c3c2cccc3)CO; N(C(C(=O)NC(Cc2c1c(cccc1)n
    c2)CO)Cc3ccccc3)C; CN[CH](Cc1ccccc1)C(=O
    )N[CH](CO)Cc2c[nH]c3ccccc23; CNC(Cc1cccc
    c1)C(=O)NC(Cc2c[nH]c3c2cccc3)CO; CN[C@@H
    ](Cc1ccccc1)C(=O)N[C@H](CO)Cc2c[nH]c3ccc
    cc23    		 N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-methyl-L-phenylalaninamide
    14636
    B9M
    ZINC000058649629    		 1 C16 H28 O InChI=1S/C16H28O/c1-2-3-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17/h6-7,17H,2-3,8-
    16H2,1H3/b7-6+;
    CVGZIQCJXLSQQU-VOTSOKGWSA-N    		 CCCC#CC=CCCCCCCCCCO; CCCC#C\C=C\CCCCCCCC
    CO; C(#C\C=C\CCCCCCCCCO)CCC    		 (10E)-hexadec-10-en-12-yn-1-ol
    14637
    B9N    		 1 C24 H22 O7 S InChI=1S/C24H22O7S/c1-31-
    18-10-6-16(7-11-18)17-8-1
    2-19(13-9-17)32(29,30)22-
    5-3-2-4-20(22)21(24(27)28
    )14-15-23(25)26/h2-13,21H
    ,14-15H2,1H3,(H,25,26)(H,
    27,28)/t21-/m0/s1;
    QMSIXYWYTRVTIW-NRFANRHFSA-N    		 COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3C
    (CCC(=O)O)C(=O)O; COc1ccc(cc1)c2ccc(cc2)
    [S](=O)(=O)c3ccccc3[CH](CCC(O)=O)C(O)=O;
    COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3
    [C@H](CCC(=O)O)C(=O)O; COc1ccc(cc1)c2ccc
    (cc2)[S](=O)(=O)c3ccccc3[C@H](CCC(O)=O)C
    (O)=O    		 (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]pentanedioic acid
    14638
    B9O    		 2 C17 H24 N2 O2 S InChI=1S/C17H24N2O2S/c1-1
    1(2)16(18-3)17(21)19-13(9
    -20)8-12-10-22-15-7-5-4-6
    -14(12)15/h4-7,10-11,13,1
    6,18,20H,8-9H2,1-3H3,(H,1
    9,21)/t13-,16-/m0/s1;
    JVLQZVOPXODEAB-BBRMVZONSA-N    		 CC(C)C(C(=O)NC(Cc1csc2c1cccc2)CO)NC; CN[
    CH](C(C)C)C(=O)N[CH](CO)Cc1csc2ccccc12;
    CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1csc2ccc
    cc12; N(C(C(=O)NC(Cc2c1ccccc1sc2)CO)C(C)
    C)C; CC(C)[C@@H](C(=O)N[C@@H](Cc1csc2c1c
    ccc2)CO)NC    		 N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide
    14639
    B9P
    ZINC000198280725    		 4 C26 H24 N2 O2 S InChI=1S/C26H24N2O2S/c29-
    21(6-1-2-7-22-25-20(14-31
    -22)27-26(30)28-25)18-12-
    10-17-9-8-15-4-3-5-16-11-
    13-19(18)24(17)23(15)16/h
    3-5,8-13,20,22,25H,1-2,6-
    7,14H2,(H2,27,28,30)/t20-
    ,22-,25-/m0/s1;
    AKVNOAJJWXUFFK-XTJBDQBJSA-N    		 O=C1N[CH]2CS[CH](CCCCC(=O)c3ccc4ccc5cccc
    6ccc3c4c56)[CH]2N1; O=C(CCCCC1C2C(CS1)NC
    (N2)=O)c3c5c6c(cc3)ccc4c6c(ccc4)cc5; c1c
    c2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCCC5C6C(
    CS5)NC(=O)N6; O=C1N[C@H]2CS[C@@H](CCCCC(
    =O)c3ccc4ccc5cccc6ccc3c4c56)[C@H]2N1; c1
    cc2ccc3ccc(c4c3c2c(c1)cc4)C(=O)CCCC[C@H]
    5[C@@H]6[C@H](CS5)NC(=O)N6    		 1-biotinylpyrene
    14640
    B9Q
    CHEMBL3937635    		 1 C26 H25 F N4 O3 InChI=1S/C26H25FN4O3/c1-1
    6(30-26(32)17-3-4-17)25(1
    8-5-12-24(33-2)28-14-18)3
    4-22-10-11-23-19(13-22)15
    -29-31(23)21-8-6-20(27)7-
    9-21/h5-17,25H,3-4H2,1-2H
    3,(H,30,32)/t16-,25-/m0/s
    1;
    YDRQCGICZKAGCQ-LMKMVOKYSA-N    		 C[C@@H]([C@@H](c1ccc(nc1)OC)Oc2ccc3c(c2)
    cnn3c4ccc(cc4)F)NC(=O)C5CC5; COc1ccc(cn1
    )[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H
    ](C)NC(=O)C5CC5; COc1ccc(cn1)[CH](Oc2ccc
    3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C5CC5
    ; CC(C(c1ccc(nc1)OC)Oc2ccc3c(c2)cnn3c4cc
    c(cc4)F)NC(=O)C5CC5    		 ~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide
    14641
    B9R
    ZINC000014827217    		 1 C17 H25 N3 O2 InChI=1S/C17H25N3O2/c1-11
    (2)16(18-3)17(22)20-13(10
    -21)8-12-9-19-15-7-5-4-6-
    14(12)15/h4-7,9,11,13,16,
    18-19,21H,8,10H2,1-3H3,(H
    ,20,22)/t13-,16-/m0/s1;
    OQYFURUBPANIIX-BBRMVZONSA-N    		 CN[CH](C(C)C)C(=O)N[CH](CO)Cc1c[nH]c2ccc
    cc12; CN[C@@H](C(C)C)C(=O)N[C@H](CO)Cc1c
    [nH]c2ccccc12; CC(C)[C@@H](C(=O)N[C@@H](
    Cc1c[nH]c2c1cccc2)CO)NC; CC(C)C(C(=O)NC(
    Cc1c[nH]c2c1cccc2)CO)NC; N(C)C(C(NC(Cc2c
    1c(cccc1)nc2)CO)=O)C(C)C    		 N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide
    14642
    B9S    		 2 C32 H41 F4 N5 O3 S InChI=1S/C32H41F4N5O3S/c1
    -31(2)11-14-39(15-12-31)1
    9-26(42)20-41-29-10-13-40
    (45(3,43)44)21-27(29)30(3
    8-41)23-6-9-28(32(34,35)3
    6)24(16-23)18-37-17-22-4-
    7-25(33)8-5-22/h4-9,16,26
    ,37,42H,10-15,17-21H2,1-3
    H3/t26-/m0/s1;
    QCRLHLMORQICFX-SANMLTNESA-N    		 c1cc(ccc1F)CNCc5cc(c2nn(c3c2CN(CC3)S(C)(
    =O)=O)CC(CN4CCC(C)(CC4)C)O)ccc5C(F)(F)F;
    CC1(CCN(CC1)CC(Cn2c3c(c(n2)c4ccc(c(c4)C
    NCc5ccc(cc5)F)C(F)(F)F)CN(CC3)S(=O)(=O)C
    )O)C; CC1(C)CCN(CC1)C[C@H](O)Cn2nc(c3ccc
    (c(CNCc4ccc(F)cc4)c3)C(F)(F)F)c5CN(CCc25
    )[S](C)(=O)=O; CC1(CCN(CC1)C[C@@H](Cn2c3
    c(c(n2)c4ccc(c(c4)CNCc5ccc(cc5)F)C(F)(F)
    F)CN(CC3)S(=O)(=O)C)O)C; CC1(C)CCN(CC1)C
    [CH](O)Cn2nc(c3ccc(c(CNCc4ccc(F)cc4)c3)C
    (F)(F)F)c5CN(CCc25)[S](C)(=O)=O    		 (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol
    14643
    B9T
    CHEMBL4213734    		 1 C20 H19 Br F2 N4 O2 InChI=1S/C20H19BrF2N4O2/c
    1-11(27-19(28)20(2,22)23)
    17(14-9-25-18(26-10-14)13
    -4-5-13)29-16-6-3-12(8-24
    )7-15(16)21/h3,6-7,9-11,1
    3,17H,4-5H2,1-2H3,(H,27,2
    8)/t11-,17-/m0/s1;
    LQEPRVHNDMBUPF-GTNSWQLSSA-N    		 C[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc(cc1Br)C
    #N)c2cnc(nc2)C3CC3; C[C@H](NC(=O)C(C)(F)
    F)[C@H](Oc1ccc(cc1Br)C#N)c2cnc(nc2)C3CC3
    ; CC(C(c1cnc(nc1)C2CC2)Oc3ccc(cc3Br)C#N)
    NC(=O)C(C)(F)F; C[C@@H]([C@@H](c1cnc(nc1
    )C2CC2)Oc3ccc(cc3Br)C#N)NC(=O)C(C)(F)F    		 ~{N}-[(1~{R},2~{S})-1-(2-bromanyl-4-cyano-phenoxy)-1-(2-cyclopropylpyrimidin-5-yl)propan-2-yl]-2,2-bis(fluoranyl)propanamide
    14644
    B9U    		 1 C16 H22 N2 O3 InChI=1S/C16H22N2O3/c1-10
    (2)15(20)16(21)18-12(9-19
    )7-11-8-17-14-6-4-3-5-13(
    11)14/h3-6,8,10,12,15,17,
    19-20H,7,9H2,1-2H3,(H,18,
    21)/t12-,15-/m0/s1;
    DXJFYGFPQOYURY-WFASDCNBSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1ccc
    c2)CO)O; CC(C)[CH](O)C(=O)N[CH](CO)Cc1c[
    nH]c2ccccc12; CC(C)C(C(=O)NC(Cc1c[nH]c2c
    1cccc2)CO)O; c1cccc2c1c(cn2)CC(NC(C(O)C(
    C)C)=O)CO; CC(C)[C@H](O)C(=O)N[C@H](CO)C
    c1c[nH]c2ccccc12    		 (2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide
    14645
    B9W
    CHEMBL4207852    		 1 C27 H28 F2 N4 O3 InChI=1S/C27H28F2N4O3/c1-
    17(2)24(31-26(35)27(3,28)
    29)25(18-8-6-5-7-9-18)36-
    21-11-12-22-19(14-21)15-3
    0-33(22)20-10-13-23(34)32
    (4)16-20/h5-17,24-25H,1-4
    H3,(H,31,35)/t24-,25+/m0/
    s1;
    ZQFNDBISEYQVRR-LOSJGSFVSA-N    		 CC(C)C(C(c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(
    C(=O)C=C4)C)NC(=O)C(C)(F)F; CC(C)[C@H](N
    C(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)C3=C
    N(C)C(=O)C=C3)c4ccccc4; CC(C)[C@@H]([C@@
    H](c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(C(=O)C
    =C4)C)NC(=O)C(C)(F)F; CC(C)[CH](NC(=O)C(
    C)(F)F)[CH](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O
    )C=C3)c4ccccc4    		 2,2-bis(fluoranyl)-~{N}-[(1~{R},2~{S})-3-methyl-1-[1-(1-methyl-6-oxidanylidene-pyridin-3-yl)indazol-5-yl]oxy-1-phenyl-butan-2-yl]propanamide
    14646
    B9X    		 1 C17 H26 N5 O9 P InChI=1S/C17H26N5O9P/c1-2
    -27-5-6-28-4-3-14(23)31-1
    1-7-13(30-12(11)8-29-32(2
    4,25)26)22-10-21-15-16(18
    )19-9-20-17(15)22/h9-13H,
    2-8H2,1H3,(H2,18,19,20)(H
    2,24,25,26)/t11-,12+,13+/
    m0/s1;
    YOZZSXDAZQISJN-YNEHKIRRSA-N    		 CCOCCOCCC(=O)OC1CC(OC1COP(=O)(O)O)n2cnc3
    c2ncnc3N; CCOCCOCCC(=O)O[C@H]1C[C@@H](O[
    C@@H]1COP(=O)(O)O)n2cnc3c2ncnc3N; CCOCCO
    CCC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n
    2cnc3c(N)ncnc23; CCOCCOCCC(=O)O[C@H]1C[C
    @@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N)ncn
    c23    		 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] 3-(2-ethoxyethoxy)propanoate
    14647
    B9Y
    CHEMBL1089616
    ZINC000049793507    		 2 C30 H41 F4 N5 O3 S InChI=1S/C30H41F4N5O3S/c3
    1-22-6-11-36(12-7-22)14-1
    5-43-27-16-21(4-5-25(27)3
    0(32,33)34)29-24-19-38(28
    (42)20-40)13-8-26(24)39(3
    5-29)18-23(41)17-37-9-2-1
    -3-10-37/h4-5,16,22-23,40
    -41H,1-3,6-15,17-20H2/t23
    -/m0/s1;
    QFMAXTIVGRIBEI-QHCPKHFHSA-N    		 OCC(=O)N1CCc2n(C[C@@H](O)CN3CCCCC3)nc(c4
    ccc(c(SCCN5CCC(F)CC5)c4)C(F)(F)F)c2C1; c
    1cc(c(cc1c2c3c(n(n2)C[C@H](CN4CCCCC4)O)C
    CN(C3)C(=O)CO)SCCN5CCC(CC5)F)C(F)(F)F; c
    1cc(c(cc1c2c3c(n(n2)CC(CN4CCCCC4)O)CCN(C
    3)C(=O)CO)SCCN5CCC(CC5)F)C(F)(F)F; OCC(=
    O)N1CCc2n(C[CH](O)CN3CCCCC3)nc(c4ccc(c(S
    CCN5CCC(F)CC5)c4)C(F)(F)F)c2C1; C(CN1CCC
    (CC1)F)Sc5cc(c2nn(c3c2CN(CC3)C(CO)=O)CC(
    O)CN4CCCCC4)ccc5C(F)(F)F    		 1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one
    14648
    B9Z    		 5 C24 H22 O5 S InChI=1S/C24H22O5S/c1-29-
    18-10-6-16(7-11-18)17-8-1
    2-19(13-9-17)30-22-5-3-2-
    4-20(22)21(24(27)28)14-15
    -23(25)26/h2-13,21H,14-15
    H2,1H3,(H,25,26)(H,27,28)
    /t21-/m0/s1;
    KSEPBMMZVPGILK-NRFANRHFSA-N    		 COc1ccc(cc1)c2ccc(Sc3ccccc3[CH](CCC(O)=O
    )C(O)=O)cc2; COc1ccc(cc1)c2ccc(cc2)Sc3cc
    ccc3C(CCC(=O)O)C(=O)O; COc1ccc(cc1)c2ccc
    (cc2)Sc3ccccc3[C@H](CCC(=O)O)C(=O)O; COc
    1ccc(cc1)c2ccc(Sc3ccccc3[C@H](CCC(O)=O)C
    (O)=O)cc2    		 (2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid
    14649
    BA    		 14 Ba InChI=1S/Ba/q+2;
    XDFCIPNJCBUZJN-UHFFFAOYSA-N    		 [Ba++]; [Ba+2] BARIUM ION
    14650
    BA0    		 1 C27 H31 N5 O3 InChI=1S/C27H31N5O3/c1-2-
    23(33)31-16-13-18(14-17-3
    1)22-12-15-29-27-24(26(28
    )34)25(30-32(22)27)19-8-1
    0-21(11-9-19)35-20-6-4-3-
    5-7-20/h3-11,18,22,29H,2,
    12-17H2,1H3,(H2,28,34)/t2
    2-/m0/s1;
    WVLVCHIIZKJCHR-QFIPXVFZSA-N    		 C1CN(C(CC)=O)CCC1C3CCNc2c(C(N)=O)c(nn23)
    c4ccc(cc4)Oc5ccccc5; CCC(=O)N1CCC(CC1)[C
    @@H]2CCNc3n2nc(c3C(=O)N)c4ccc(cc4)Oc5ccc
    cc5; CCC(=O)N1CCC(CC1)C2CCNc3n2nc(c3C(=O
    )N)c4ccc(cc4)Oc5ccccc5; CCC(=O)N1CCC(CC1
    )[C@@H]2CCNc3n2nc(c4ccc(Oc5ccccc5)cc4)c3
    C(N)=O; CCC(=O)N1CCC(CC1)[CH]2CCNc3n2nc(
    c4ccc(Oc5ccccc5)cc4)c3C(N)=O    		 (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;
    Zanubrutinib
    14651
    BA1
    CHEMBL60254
    ZINC000003871640    		 3 C28 H26 N2 O10 InChI=1S/C28H26N2O10/c31-
    16-8-6-14(7-9-16)26(36)30
    -18-13-29-10-2-5-22(18)40
    -28(39)15-11-20(33)24(21(
    34)12-15)25(35)23-17(27(3
    7)38)3-1-4-19(23)32/h1,3-
    4,6-9,11-12,18,22,29,31-3
    4H,2,5,10,13H2,(H,30,36)(
    H,37,38)/t18-,22-/m1/s1;
    XYUFCXJZFZPEJD-XMSQKQJNSA-N    		 OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O
    )O[CH]3CCCNC[CH]3NC(=O)c4ccc(O)cc4; OC(=
    O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[C
    @@H]3CCCNC[C@H]3NC(=O)c4ccc(O)cc4; c1cc(
    c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)O[C@@H]3C
    CCNC[C@H]3NC(=O)c4ccc(cc4)O)O)C(=O)O; O=
    C(O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O
    C4CCCNCC4NC(=O)c3ccc(O)cc3; c1cc(c(c(c1)
    O)C(=O)c2c(cc(cc2O)C(=O)OC3CCCNCC3NC(=O)
    c4ccc(cc4)O)O)C(=O)O    		 BALANOL
    14652
    BA2
    ZINC000058632279    		 2 C26 H42 N10 O5 S InChI=1S/C26H42N10O5S/c1-
    2-28-11-15-20(38)21(39)24
    (41-15)36-23-19(22(27)31-
    13-32-23)34-25(36)30-10-6
    -5-9-29-17(37)8-4-3-7-16-
    18-14(12-42-16)33-26(40)3
    5-18/h13-16,18,20-21,24,2
    8,38-39H,2-12H2,1H3,(H,29
    ,37)(H,30,34)(H2,27,31,32
    )(H2,33,35,40)/t14-,15+,1
    6-,18-,20+,21+,24+/m0/s1;
    GZOCMSGHLSHCGU-DGWADGOTSA-N    		 CCNC[CH]1O[CH]([CH](O)[CH]1O)n2c(NCCCCNC
    (=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)nc5c(N
    )ncnc25; O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCN
    c3nc5c(ncnc5n3C4OC(CNCC)C(O)C4O)N; CCNC[
    C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(NCCCCNC
    (=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n
    c5c(N)ncnc25; CCNCC1C(C(C(O1)n2c3c(c(ncn
    3)N)nc2NCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5
    )O)O; CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2c3c(c(ncn3)N)nc2NCCCCNC(=O)CCCC[C@H]4[C
    @@H]5[C@H](CS4)NC(=O)N5)O)O    		 5'-DEOXY-5'-(ETHYLAMINO)-8-{[4-({5-[(3AS,4S,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOYL}AMINO)BUTYL]AMINO}ADENOSINE
    14653
    BA3
    CHEMBL407938
    DB01690
    ZINC000008220358    		 6 C20 H27 N10 O16 P3 InChI=1S/C20H27N10O16P3/c
    21-15-9-17(25-3-23-15)29(
    5-27-9)19-13(33)11(31)7(4
    3-19)1-41-47(35,36)45-49(
    39,40)46-48(37,38)42-2-8-
    12(32)14(34)20(44-8)30-6-
    28-10-16(22)24-4-26-18(10
    )30/h3-8,11-14,19-20,31-3
    4H,1-2H2,(H,35,36)(H,37,3
    8)(H,39,40)(H2,21,23,25)(
    H2,22,24,26)/t7-,8-,11-,1
    2-,13-,14-,19-,20-/m1/s1;
    QCICUPZZLIQAPA-XPWFQUROSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5nc
    nc6N)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[C
    H](CO[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; c1nc(c2c(n1)n(cn2)[C@H]3
    [C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(
    =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)OC[C@H]4O[C@H]([
    C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](
    O)[C@H]3O    		 BIS(ADENOSINE)-5'-TRIPHOSPHATE
    14654
    BA4    		 0 C17 H23 N3 O7 InChI=1S/C17H23N3O7/c1-2-
    6-12(22)19-13-15(24)14(23
    )11(9-21)26-16(13)20-27-1
    7(25)18-10-7-4-3-5-8-10/h
    3-5,7-8,11,13-15,21,23-24
    H,2,6,9H2,1H3,(H,18,25)(H
    ,19,22)/b20-16-/t11-,13-,
    14-,15-/m1/s1;
    ITVRELFVFCOUMV-ZVZWZHPPSA-N    		 CCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=
    NOC(=O)Nc2ccccc2; CCCC(=O)N[C@@H]1[C@@H]
    (O)[C@H](O)[C@@H](CO)O\C1=N/OC(=O)Nc2ccc
    cc2; CCCC(=O)NC1C(C(C(OC1=NOC(=O)Nc2cccc
    c2)CO)O)O; O=C(O\N=C1/OC(CO)C(O)C(O)C1NC
    (=O)CCC)Nc2ccccc2; CCCC(=O)N[C@@H]\1[C@H
    ]([C@@H]([C@H](O/C1=N\OC(=O)Nc2ccccc2)CO
    )O)O    		 [[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate;
    N-butyryl-PUGNAc
    14655
    BA5    		 1 C10 H9 N3 O4 InChI=1S/C10H9N3O4/c1-17-
    10(15)6-7(11)5-3-2-4-12-8
    (5)13(16)9(6)14/h2-4,16H,
    11H2,1H3;
    DNQZHISFLXUWFF-UHFFFAOYSA-N    		 COC(=O)C1=C(c2cccnc2N(C1=O)O)N; COC(=O)C
    1=C(N)c2cccnc2N(O)C1=O    		 methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate;
    XZ462
    14656
    BA6
    ZINC000002386045    		 1 C7 H16 O3 InChI=1S/C7H16O3/c8-5-3-1
    -2-4-7(10)6-9/h7-10H,1-6H
    2/t7-/m0/s1;
    CTRCJSPDRXFNNN-ZETCQYMHSA-N    		 C(CCC(CO)O)CCO; C(CC[C@@H](CO)O)CCO; OCC
    CCC[CH](O)CO; OCCCCCC(O)CO; OCCCCC[C@H](
    O)CO    		 (2S)-heptane-1,2,7-triol
    14657
    BA7    		 1 C22 H27 N5 O15 P2 InChI=1S/C22H27N5O15P2/c2
    3-18-13-19(25-8-24-18)27(
    9-26-13)20-16(30)14(28)11
    (39-20)6-37-43(33,34)42-4
    4(35,36)38-7-12-15(29)17(
    22(32)40-12)41-21(31)10-4
    -2-1-3-5-10/h1-5,8-9,11-1
    2,14-17,20,22,28-30,32H,6
    -7H2,(H,33,34)(H,35,36)(H
    2,23,24,25)/t11-,12-,14-,
    15-,16-,17-,20-,22-/m1/s1;
    MMZWJWZBUSRQKT-CJXJKIKOSA-N    		 c1ccc(cc1)C(=O)O[C@@H]2[C@@H]([C@H](O[C@
    H]2O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([
    C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O; Nc1
    ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P]
    (O)(=O)OC[CH]4O[CH](O)[CH](OC(=O)c5ccccc
    5)[CH]4O)[CH](O)[CH]3O; Nc1ncnc2n(cnc12)
    [C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[
    C@H]4O[C@@H](O)[C@H](OC(=O)c5ccccc5)[C@@
    H]4O)[C@@H](O)[C@H]3O; c1ccc(cc1)C(=O)OC
    2C(C(OC2O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O
    3)n4cnc5c4ncnc5N)O)O)O    		 [(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] benzoate
    14658
    BA8
    CHEMBL3982842    		 1 C22 H18 Cl N3 O2 InChI=1S/C22H18ClN3O2/c23
    -18-6-1-2-7-20(18)26-19(1
    0-12-25-26)17-13-15(21(27
    )14-22(17)28)8-9-16-5-3-4
    -11-24-16/h1-7,10-14,27-2
    8H,8-9H2;
    XKWFQNKDUUWEFR-UHFFFAOYSA-N    		 Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4C
    l; c1ccc(c(c1)n2c(ccn2)c3cc(c(cc3O)O)CCc
    4ccccn4)Cl    		 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
    14659
    BA9    		 1 C3 H8 O2 InChI=1S/C3H8O2/c1-3(2,4)
    5/h4-5H,1-2H3;
    CIBMHJPPKCXONB-UHFFFAOYSA-N    		 OC(C)(O)C; CC(C)(O)O propane-2,2-diol
    14660
    BAA
    DB03757    		 1 C11 H21 N3 O4 InChI=1S/C11H21N3O4/c1-6(
    8(12)15)13-9(16)7(2)14-10
    (17)18-11(3,4)5/h6-7H,1-5
    H3,(H2,12,15)(H,13,16)(H,
    14,17)/t6-,7-/m0/s1;
    OAXZAMSRJZWMEV-BQBZGAKWSA-N    		 C[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(N)=
    O; O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)N)C)C;
    CC(C(=O)N)NC(=O)C(C)NC(=O)OC(C)(C)C; C[C
    @@H](C(=O)N)NC(=O)[C@H](C)NC(=O)OC(C)(C)
    C; C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)
    C(N)=O    		 (TERT-BUTYLOXYCARBONYL)-ALANYL-ALANYL-AMINE
    14661
    BAB
    DB01705    		 13 C17 H19 N8 InChI=1S/C17H16N8/c18-16(
    19)8-1-3-10-12(5-8)24-14(
    22-10)7-15-23-11-4-2-9(17
    (20)21)6-13(11)25-15/h1-6
    H,7H2,(H3,18,19)(H3,20,21
    )(H,22,24)(H,23,25)/p+3;
    QZKOOEFIMWKZPK-UHFFFAOYSA-Q    		 c1cc2c(cc1C(=[NH2+])N)[nH]c([nH+]2)Cc3[n
    H]c4cc(ccc4n3)C(=[NH2+])N; n2c1ccc(cc1nc
    2Cc4[nH+]c3ccc(C(=[NH2+])\N)cc3n4)\C(=[N
    H2+])N; NC(=[NH2+])c1ccc2nc(Cc3[nH]c4cc(
    ccc4[nH+]3)C(N)=[NH2+])[nH]c2c1    		 BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE
    14662
    BAC    		 0 C8 H8 I N O InChI=1S/C8H8INO/c9-8-3-1
    -7(2-4-8)5-10-6-11/h1-4,6
    H,5H2,(H,10,11);
    FZYBUJWPYZVGKV-UHFFFAOYSA-N    		 Ic1ccc(cc1)CNC=O; Ic1ccc(CNC=O)cc1; c1cc
    (ccc1CNC=O)I    		 N-(4-IODO-BENZYL)-FORMAMIDE
    14663
    BAE
    CHEMBL4515313
    ZINC000000396168    		 2 C6 H13 N O InChI=1S/C6H13NO/c1-6(2,3
    )5(8)7-4/h1-4H3,(H,7,8);
    QMKKJBRRKIKWFK-UHFFFAOYSA-N    		 CC(C)(C)C(=O)NC; O=C(NC)C(C)(C)C; CNC(=O
    )C(C)(C)C    		 N-methyltrimethylacetamide;
    N,2,2-trimethylpropanamide
    14664
    BAF
    DB07433
    ZINC000003870446    		 1 C11 H21 N3 O4 InChI=1S/C11H21N3O4/c1-7(
    9(16)14-8(2)12-6-15)13-10
    (17)18-11(3,4)5/h6-8H,1-5
    H3,(H,12,15)(H,13,17)(H,1
    4,16)/t7-,8-/m0/s1;
    MNUWNIQGBRBQRE-YUMQZZPRSA-N    		 CC(C(=O)NC(C)NC=O)NC(=O)OC(C)(C)C; C[C@@
    H](NC=O)NC(=O)[C@H](C)NC(=O)OC(C)(C)C; O
    =C(OC(C)(C)C)NC(C(=O)NC(NC=O)C)C; C[C@@H
    ](C(=O)N[C@@H](C)NC=O)NC(=O)OC(C)(C)C; C
    [CH](NC=O)NC(=O)[CH](C)NC(=O)OC(C)(C)C    		 (TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO ETHYL-FORMAMIDE
    14665
    BAG    		 1 C13 H19 N5 O2 InChI=1S/C13H19N5O2/c14-1
    1(19)10(7-4-8-17-13(15)16
    )18-12(20)9-5-2-1-3-6-9/h
    1-3,5-6,19H,4,7-8,14H2,(H
    ,18,20)(H4,15,16,17);
    YRINIXCRGISJPA-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)NC(=C(N)O)CCCNC(=N)N; N\C
    (O)=C(CCCNC(N)=N)/NC(=O)c1ccccc1; NC(O)=
    C(CCCNC(N)=N)NC(=O)c1ccccc1; O=C(N/C(=C(
    /O)N)CCCNC(=[N@H])N)c1ccccc1    		 N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)-2-HYDROXYVINYL]BENZAMIDE;
    BENZOYL-L-ARGININE AMIDE
    14666
    BAH
    DB04301    		 3 C17 H18 N8 O2 InChI=1S/C17H16N8O2/c18-1
    3(19)7-1-3-9-11(5-7)24-15
    (22-9)17(26,27)16-23-10-4
    -2-8(14(20)21)6-12(10)25-
    16/h1-6,26-27H,(H3,18,19)
    (H3,20,21)(H,22,24)(H,23,
    25)/p+2;
    ZLAHDRAQCSQPOC-UHFFFAOYSA-P    		 c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(c3[nH]c
    4cc(ccc4n3)C(=[NH2+])N)(O)O; NC(=[NH2+])
    c1ccc2nc([nH]c2c1)C(O)(O)c3[nH]c4cc(ccc4
    n3)C(N)=[NH2+]; n1c4ccc(C(=[NH2+])\N)cc4
    nc1C(O)(O)c3nc2ccc(cc2n3)\C(=[NH2+])N    		 BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE
    14667
    BAI
    CHEMBL46148
    DB01767
    ZINC000002047318    		 4 C16 H14 N6 InChI=1S/C16H14N6/c17-16(
    18)9-5-6-12-13(7-9)22-15(
    21-12)8-14-19-10-3-1-2-4-
    11(10)20-14/h1-7H,8H2,(H3
    ,17,18)(H,19,20)(H,21,22);
    KKJYVDXDZURHMA-UHFFFAOYSA-N    		 [N@H]=C(c4ccc1c(nc(n1)Cc2nc3ccccc3n2)c4)
    N; NC(=N)c1ccc2[nH]c(Cc3[nH]c4ccccc4n3)n
    c2c1; c1ccc2c(c1)[nH]c(n2)Cc3[nH]c4ccc(c
    c4n3)C(=N)N    		 (5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE;
    HEMI-BABIM
    14668
    BAJ    		 2 C34 H45 F4 N5 O2 S InChI=1S/C34H45F4N5O2S/c1
    -33(2,3)27-12-17-41(18-13
    -27)15-5-16-43-31-14-19-4
    2(46(4,44)45)23-29(31)32(
    40-43)25-8-11-30(34(36,37
    )38)26(20-25)22-39-21-24-
    6-9-28(35)10-7-24/h6-11,2
    0,27,39H,5,12-19,21-23H2,
    1-4H3;
    CJOOHSAYHGMMHB-UHFFFAOYSA-N    		 CC(C)(C)C1CCN(CCCn2nc(c3ccc(c(CNCc4ccc(F
    )cc4)c3)C(F)(F)F)c5CN(CCc25)[S](C)(=O)=O
    )CC1; CC(C)(C)C1CCN(CC1)CCCn2c3c(c(n2)c4
    ccc(c(c4)CNCc5ccc(cc5)F)C(F)(F)F)CN(CC3)
    S(=O)(=O)C; C(c4cc(c1nn(c2CCN(Cc12)S(C)(
    =O)=O)CCCN3CCC(CC3)C(C)(C)C)ccc4C(F)(F)F
    )NCc5ccc(cc5)F    		 1-[5-{1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]methanamine
    14669
    BAK
    DB03213    		 5 C17 H16 N8 O InChI=1S/C17H14N8O/c18-14
    (19)7-1-3-9-11(5-7)24-16(
    22-9)13(26)17-23-10-4-2-8
    (15(20)21)6-12(10)25-17/h
    1-6H,(H3,18,19)(H3,20,21)
    (H,22,24)(H,23,25)/p+2;
    VVVXDHROXQUONB-UHFFFAOYSA-P    		 O=C(c2nc1ccc(cc1n2)\C(=[NH2+])N)c3nc4ccc
    (C(=[NH2+])\N)cc4n3; c1cc2c(cc1C(=[NH2+]
    )N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=[N
    H2+])N; NC(=[NH2+])c1ccc2nc([nH]c2c1)C(=
    O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]    		 BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE
    14670
    BAL
    CHEMBL297569
    DB03107
    ZINC000004658555    		 18 C3 H7 N O2 InChI=1S/C3H7NO2/c4-2-1-3
    (5)6/h1-2,4H2,(H,5,6);
    UCMIRNVEIXFBKS-UHFFFAOYSA-N    		 NCCC(O)=O; C(CN)C(=O)O; O=C(O)CCN BETA-ALANINE
    14671
    BAM    		 0 C7 H9 N2 InChI=1S/C7H8N2/c8-7(9)6-
    4-2-1-3-5-6/h1-5H,(H3,8,9
    )/p+1;
    PXXJHWLDUBFPOL-UHFFFAOYSA-O    		 c1ccc(cc1)C(=[NH2+])N; NC(=[NH2+])c1cccc
    c1; [NH2+]=C(/N)c1ccccc1    		 BENZAMIDINE
    14672
    BAN
    DB07434
    ZINC000029342430    		 1 C21 H23 N5 O7 InChI=1S/C21H23N5O7/c1-13
    (23-20(29)17(21(30)25-31)
    11-14-5-3-2-4-6-14)19(28)
    22-12-18(27)24-15-7-9-16(
    10-8-15)26(32)33/h2-10,13
    ,17,31H,11-12H2,1H3,(H,22
    ,28)(H,23,29)(H,24,27)(H,
    25,30)/t13-,17-/m0/s1;
    TZWQPWGUQCSKDW-GUYCJALGSA-N    		 C[C@@H](C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[
    O-])NC(=O)C(Cc2ccccc2)C(=O)NO; C[CH](NC(
    =O)[CH](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc
    2ccc(cc2)[N+]([O-])=O; C[C@H](NC(=O)[C@H
    ](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(c
    c2)[N+]([O-])=O; O=C(Nc1ccc(cc1)[N+]([O-
    ])=O)CNC(=O)C(NC(=O)C(C(=O)NO)Cc2ccccc2)
    C; CC(C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-
    ])NC(=O)C(Cc2ccccc2)C(=O)NO    		 HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE
    14673
    BAO
    DB01876
    ZINC000003871628    		 2 C17 H14 N8 O InChI=1S/C17H14N8O/c18-14
    (19)7-1-3-9-11(5-7)24-16(
    22-9)13(26)17-23-10-4-2-8
    (15(20)21)6-12(10)25-17/h
    1-6H,(H3,18,19)(H3,20,21)
    (H,22,24)(H,23,25);
    VVVXDHROXQUONB-UHFFFAOYSA-N    		 O=C(c2nc1ccc(cc1n2)C(=[N@H])N)c3nc4ccc(C
    (=[N@H])N)cc4n3; NC(=N)c1ccc2nc([nH]c2c1
    )C(=O)c3[nH]c4cc(ccc4n3)C(N)=N; c1cc2c(c
    c1C(=N)N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3
    )C(=N)N    		 BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE
    14674
    BAP
    DB07435    		 3 C20 H16 O3 InChI=1S/C20H16O3/c21-16-
    9-14-13-7-6-11-3-1-2-10-4
    -5-12(18(13)17(10)11)8-15
    (14)19(22)20(16)23/h1-8,1
    6,19-23H,9H2/t16-,19-,20-
    /m1/s1;
    GFANZDFKCCJYRF-NSISKUIASA-N    		 c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H
    ]([C@@H]4O)O)O; O[C@@H]1Cc2c(cc3ccc4cccc
    5ccc2c3c45)[C@@H](O)[C@@H]1O; c1cc2ccc3c
    c4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O; O[CH]1C
    c2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O;
    OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O    		 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
    14675
    BAQ
    CHEMBL276849
    ZINC000014684428    		 14 C4 H7 N O InChI=1S/C4H7NO/c6-4-2-1-
    3-5-4/h1-3H2,(H,5,6);
    HNJBEVLQSNELDL-UHFFFAOYSA-N    		 O=C1CCCN1; O=C1NCCC1; C1CC(=O)NC1 pyrrolidin-2-one
    14676
    BAR    		 0 C10 H12 O6 InChI=1/C10H12O6/c11-5-1-
    2-10(9(14)15)3-6(5)16-7(4
    -10)8(12)13/h1-2,5-7,11H,
    3-4H2,(H,12,13)(H,14,15)/
    t5-,6-,7+,10+/m1/s1/f/h12
    ,14H;
    KRZHNRULRHECRF-PUPABIEADP    		 O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2; O[C@@
    H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(
    O)=O; C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O;
    C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O
    )O)C(=O)O)O; O[CH]1C=C[C]2(C[CH]1O[CH](C
    2)C(O)=O)C(O)=O    		 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID
    14677
    BAS
    DB07436    		 0 C10 H13 N O InChI=1S/C10H13NO/c1-2-10
    (11-8-12)9-6-4-3-5-7-9/h3
    -8,10H,2H2,1H3,(H,11,12)/
    t10-/m1/s1;
    UERJGKDKJBSKQN-SNVBAGLBSA-N    		 CC[CH](NC=O)c1ccccc1; CCC(c1ccccc1)NC=O;
    CC[C@@H](NC=O)c1ccccc1; O=CNC(c1ccccc1)
    CC; CC[C@H](c1ccccc1)NC=O    		 N-(1-PHENYL-PROPYL)-FORMAMIDE
    14678
    BAT
    CHEMBL279786
    DB03880
    ZINC000003789788    		 17 C23 H31 N3 O4 S2 InChI=1S/C23H31N3O4S2/c1-
    15(2)12-17(18(22(28)26-30
    )14-32-20-10-7-11-31-20)2
    1(27)25-19(23(29)24-3)13-
    16-8-5-4-6-9-16/h4-11,15,
    17-19,30H,12-14H2,1-3H3,(
    H,24,29)(H,25,27)(H,26,28
    )/t17-,18+,19+/m1/s1;
    XFILPEOLDIKJHX-QYZOEREBSA-N    		 CC(C)CC(C(CSc1cccs1)C(=O)NO)C(=O)NC(Cc2c
    cccc2)C(=O)NC; CC(C)C[C@H]([C@H](CSc1ccc
    s1)C(=O)NO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N
    C; CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC
    (C)C)[C@H](CSc2sccc2)C(=O)NO; O=C(NC)C(N
    C(=O)C(C(C(=O)NO)CSc1sccc1)CC(C)C)Cc2ccc
    cc2; CNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC
    (C)C)[CH](CSc2sccc2)C(=O)NO    		 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE;
    BATIMASTAT;
    BB94
    14679
    BAU
    CHEMBL17432
    DB07437    		 32 C14 H16 N2 O4 InChI=1S/C14H16N2O4/c17-6
    -7-20-10-16-9-12(13(18)15
    -14(16)19)8-11-4-2-1-3-5-
    11/h1-5,9,17H,6-8,10H2,(H
    ,15,18,19);
    SPJAGILXQBHHSZ-UHFFFAOYSA-N    		 O=C1C(=CN(C(=O)N1)COCCO)Cc2ccccc2; c1ccc
    (cc1)CC2=CN(C(=O)NC2=O)COCCO; OCCOCN1C=C
    (Cc2ccccc2)C(=O)NC1=O    		 1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3H)-DIONE
    14680
    BAV
    CHEMBL564010
    ZINC000039187969    		 6 C29 H49 N3 O3 InChI=1S/C29H49N3O3/c1-21
    (2)25-15-12-14-24(18-25)1
    9-30-20-27(33)26-17-22(3)
    13-10-8-6-7-9-11-16-28(34
    )32(5)23(4)29(35)31-26/h1
    2,14-15,18,21-23,26-27,30
    ,33H,6-11,13,16-17,19-20H
    2,1-5H3,(H,31,35)/t22-,23
    +,26+,27-/m1/s1;
    LHBBUGLYVFZUTH-GXVHRJHYSA-N    		 CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1)C(CNCc2cc
    cc(c2)C(C)C)O)C)C; C[C@@H]1CCCCCCCCC(=O)
    N([C@H](C(=O)N[C@@H](C1)[C@@H](CNCc2cccc
    (c2)C(C)C)O)C)C; CC(C)c1cccc(CNC[C@@H](O
    )[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H]
    (C)C(=O)N2)c1; CC(C)c1cccc(CNC[CH](O)[CH
    ]2C[CH](C)CCCCCCCCC(=O)N(C)[CH](C)C(=O)N
    2)c1; O=C2NC(C(O)CNCc1cccc(c1)C(C)C)CC(C
    )CCCCCCCCC(=O)N(C)C2C    		 (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione;
    (3S,14R,16S)-16-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-ethyl]-3,4,14-trimethyl-1,4diaza-cyclohexadecane-2,5-dione
    14681
    BAW
    CHEMBL3970310    		 1 C18 H17 F N2 O2 InChI=1S/C18H17FN2O2/c1-3
    -11-8-13(16(23)9-15(11)22
    )18-17(10(2)20-21-18)12-6
    -4-5-7-14(12)19/h4-9,22-2
    3H,3H2,1-2H3,(H,20,21);
    LSNAMSAWSQUHGB-UHFFFAOYSA-N    		 CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F;
    CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccccc3F    		 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol
    14682
    BAX
    CHEMBL1336
    DB00398
    ZINC000001493878    		 10 C21 H16 Cl F3 N4 O3 InChI=1S/C21H16ClF3N4O3/c
    1-26-19(30)18-11-15(8-9-2
    7-18)32-14-5-2-12(3-6-14)
    28-20(31)29-13-4-7-17(22)
    16(10-13)21(23,24)25/h2-1
    1H,1H3,(H,26,30)(H2,28,29
    ,31);
    MLDQJTXFUGDVEO-UHFFFAOYSA-N    		 O=C(c3nccc(Oc2ccc(NC(=O)Nc1ccc(Cl)c(c1)C
    (F)(F)F)cc2)c3)NC; CNC(=O)c1cc(ccn1)Oc2c
    cc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl; CN
    C(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(
    F)(F)F)cc2)ccn1    		 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE;
    Sorafenib
    14683
    BAY
    CHEMBL568883    		 4 C64 H82 N4 O10 S2 InChI=1S/C64H82N4O10S2/c1
    -41(2)55(67-59(71)49(39-7
    9(75,76)63(5,6)7)37-47-31
    -21-29-45-27-17-19-33-51(
    45)47)61(73)65-53(35-43-2
    3-13-11-14-24-43)57(69)58
    (70)54(36-44-25-15-12-16-
    26-44)66-62(74)56(42(3)4)
    68-60(72)50(40-80(77,78)6
    4(8,9)10)38-48-32-22-30-4
    6-28-18-20-34-52(46)48/h1
    1-34,41-42,49-50,53-58,69
    -70H,35-40H2,1-10H3,(H,65
    ,73)(H,66,74)(H,67,71)(H,
    68,72)/t49-,50-,53+,54+,5
    5+,56+,57-,58-/m1/s1;
    SLMNRLLEZHMSPU-GUGFCMTPSA-N    		 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]
    ([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)
    C)NC(=O)[C@H](Cc3cccc4c3cccc4)CS(=O)(=O)
    C(C)(C)C)O)O)NC(=O)[C@H](Cc5cccc6c5cccc6
    )CS(=O)(=O)C(C)(C)C; CC(C)C(C(=O)NC(Cc1c
    cccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=
    O)C(Cc3cccc4c3cccc4)CS(=O)(=O)C(C)(C)C)O
    )O)NC(=O)C(Cc5cccc6c5cccc6)CS(=O)(=O)C(C
    )(C)C; CC(C)[C@H](NC(=O)[C@H](Cc1cccc2cc
    ccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@@H](
    Cc3ccccc3)[C@@H](O)[C@H](O)[C@H](Cc4cccc
    c4)NC(=O)[C@@H](NC(=O)[C@H](Cc5cccc6cccc
    c56)C[S](=O)(=O)C(C)(C)C)C(C)C; O=S(=O)(
    C(C)(C)C)CC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(
    O)C(O)C(NC(=O)C(NC(=O)C(CS(=O)(=O)C(C)(C
    )C)Cc3c2ccccc2ccc3)C(C)C)Cc4ccccc4)C(C)C
    )Cc6c5ccccc5ccc6; CC(C)[CH](NC(=O)[CH](C
    c1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O
    )N[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4c
    cccc4)NC(=O)[CH](NC(=O)[CH](Cc5cccc6cccc
    c56)C[S](=O)(=O)C(C)(C)C)C(C)C
    14684
    BAZ    		 1 C17 H16 N8 Zn InChI=1S/C17H16N8.Zn/c18-
    16(19)8-1-3-10-12(5-8)24-
    14(22-10)7-15-23-11-4-2-9
    (17(20)21)6-13(11)25-15;/
    h1-6H,7H2,(H3,18,19)(H3,2
    0,21)(H,22,24)(H,23,25);/
    q;+2;
    YKSMKIJLUWPKOX-UHFFFAOYSA-N    		 [H]/N=C(\c1ccc2c(c1)NC3=[N]2[Zn+2][N]4=C
    (C3)Nc5c4ccc(c5)C(=N)N)/N; [Zn++].NC(=N)
    c1ccc2nc(Cc3[nH]c4cc(ccc4n3)C(N)=N)[nH]c
    2c1; c1cc2c(cc1C(=N)N)NC3=[N]2[Zn+2][N]4
    =C(C3)Nc5c4ccc(c5)C(=N)N    		 BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC
    14685
    BB0
    ZINC000022047164    		 4 C14 H15 N O InChI=1S/C14H15NO/c1-10(1
    6)11-4-5-13-9-14(15(2)3)7
    -6-12(13)8-11/h4-9H,1-3H3;
    FUVQYVZTQJOEQT-UHFFFAOYSA-N    		 CC(=O)c1ccc2cc(ccc2c1)N(C)C; CN(C)c1ccc2
    cc(ccc2c1)C(C)=O    		 1-[6-(dimethylamino)naphthalen-2-yl]ethanone
    14686
    BB1
    CHEMBL431210
    DB04368    		 3 C16 H31 N3 O4 InChI=1S/C16H31N3O4/c1-7-
    8-9-12(10-19(23)11-20)14(
    21)17-13(16(2,3)4)15(22)1
    8(5)6/h11-13,23H,7-10H2,1
    -6H3,(H,17,21)/t12-,13-/m
    1/s1;
    AVDLWYHBABSSHC-CHWSQXEVSA-N    		 CCCC[CH](CN(O)C=O)C(=O)N[CH](C(=O)N(C)C)
    C(C)(C)C; CCCC[C@H](CN(O)C=O)C(=O)N[C@H]
    (C(=O)N(C)C)C(C)(C)C; CCCC[C@H](CN(C=O)O
    )C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C; O=C(N(
    C)C)C(NC(=O)C(CCCC)CN(O)C=O)C(C)(C)C; CC
    CCC(CN(C=O)O)C(=O)NC(C(=O)N(C)C)C(C)(C)C    		 2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIMETHYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE;
    BB-3497
    14687
    BB2
    CHEMBL308333
    DB04310
    ZINC000003979014    		 85 C19 H35 N3 O5 InChI=1S/C19H35N3O5/c1-4-
    5-6-8-14(11-16(24)21-27)1
    8(25)20-17(13(2)3)19(26)2
    2-10-7-9-15(22)12-23/h13-
    15,17,23,27H,4-12H2,1-3H3
    ,(H,20,25)(H,21,24)/t14-,
    15+,17+/m1/s1;
    XJLATMLVMSFZBN-VYDXJSESSA-N    		 CCCCC[CH](CC(=O)NO)C(=O)N[CH](C(C)C)C(=O
    )N1CCC[CH]1CO; CCCCCC(CC(=O)NO)C(=O)NC(C
    (C)C)C(=O)N1CCCC1CO; O=C(N1C(CO)CCC1)C(N
    C(=O)C(CC(=O)NO)CCCCC)C(C)C; CCCCC[C@H](
    CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C
    @H]1CO    		 ACTINONIN;
    2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE
    14688
    BB3
    DB04142
    ZINC000014881085    		 1 C19 H17 Br2 N O5 S InChI=1S/C19H17Br2NO5S/c1
    -4-15-17(18(23)10-7-13(20
    )19(24)14(21)8-10)12-6-5-
    11(9-16(12)27-15)28(25,26
    )22(2)3/h5-9,24H,4H2,1-3H
    3;
    FEYGJZKVMASWJB-UHFFFAOYSA-N    		 CCc1c(c2ccc(cc2o1)S(=O)(=O)N(C)C)C(=O)c3
    cc(c(c(c3)Br)O)Br; CCc1oc2cc(ccc2c1C(=O)
    c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)N(C)C; Br
    c1cc(cc(Br)c1O)C(=O)c2c3ccc(cc3oc2CC)S(=
    O)(=O)N(C)C    		 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE
    14689
    BB4    		 3 C10 H9 Br N2 O2 InChI=1S/C10H9BrN2O2/c11-
    7-1-2-9-8(4-7)6(5-12-9)3-
    10(14)13-15/h1-2,4-5,12,1
    5H,3H2,(H,13,14);
    ZDQORGWUODGWFT-UHFFFAOYSA-N    		 ONC(=O)Cc1c[nH]c2ccc(Br)cc12; c1cc2c(cc1
    Br)c(c[nH]2)CC(=O)NO; Brc1cc2c(cc1)ncc2C
    C(=O)NO    		 2-(5-bromo-1H-indol-3-yl)-N-hydroxyacetamide
    14690
    BB6
    ZINC000103533667    		 0 C4 H7 N O2 S InChI=1S/C4H7NO2S/c1-2(8)
    3(5)4(6)7/h8H,5H2,1H3,(H,
    6,7)/b3-2-;
    UDVAMSWYAZEHGC-IHWYPQMZSA-N    		 CC(/S)=C(/N)C(O)=O; O=C(O)/C(N)=C(/S)C;
    C/C(=C(\C(=O)O)/N)/S; CC(S)=C(N)C(O)=O;
    CC(=C(C(=O)O)N)S    		 (2Z)-2-amino-3-sulfanylbut-2-enoic acid
    14691
    BB7
    ZINC000103533676    		 0 C5 H9 N O3 S InChI=1S/C5H9NO3S/c1-9-2-
    3(10)4(6)5(7)8/h10H,2,6H2
    ,1H3,(H,7,8)/b4-3-;
    JPINPMIDZIQLCC-ARJAWSKDSA-N    		 COCC(S)=C(N)C(O)=O; O=C(O)/C(N)=C(/S)COC
    ; COCC(/S)=C(/N)C(O)=O; COCC(=C(C(=O)O)N
    )S; COC/C(=C(\C(=O)O)/N)/S    		 (2Z)-2-amino-4-methoxy-3-sulfanylbut-2-enoic acid
    14692
    BB8
    ZINC000000034161    		 0 C9 H11 N O3 InChI=1S/C9H11NO3/c10-7(9
    (12)13)8(11)6-4-2-1-3-5-6
    /h1-5,7-8,11H,10H2,(H,12,
    13)/t7-,8-/m0/s1;
    VHVGNTVUSQUXPS-YUMQZZPRSA-N    		 c1ccc(cc1)[C@@H]([C@@H](C(=O)O)N)O; O=C(
    O)C(N)C(O)c1ccccc1; N[CH]([CH](O)c1ccccc
    1)C(O)=O; N[C@@H]([C@@H](O)c1ccccc1)C(O)
    =O; c1ccc(cc1)C(C(C(=O)O)N)O    		 (2S,3S)-BETA-HYDROXY-PHENYLALANINE;
    BETA-HYDROXY-PHENYLALANINE;
    THREO-BETA-HYDROXY-L-PHENYLALANINE;
    (BETAS)-BETA-HYDROXY-L-PHENYLALANINE;
    L-THREO-3-PHENYLSERINE;
    L-THREO-BETA-PHENYLSERINE;
    3-HYDROXY-L-PHENYLALANINE
    14693
    BB9
    ZINC000103533686    		 0 C3 H5 N O2 S InChI=1S/C3H5NO2S/c4-2(1-
    7)3(5)6/h1,7H,4H2,(H,5,6)
    /b2-1-;
    SJJZZRKMMDXVIJ-UPHRSURJSA-N    		 N\C(=C/S)C(O)=O; NC(=CS)C(O)=O; O=C(O)/C
    (N)=C/S; C(=C(C(=O)O)N)S; C(=C(\C(=O)O)/
    N)/S    		 (2Z)-2-amino-3-sulfanylprop-2-enoic acid
    14694
    BBA
    DB02081
    ZINC000012501570    		 4 C23 H28 N4 O InChI=1S/C23H28N4O/c24-22
    (25)17-9-5-15(6-10-17)13-
    19-3-1-2-4-20(21(19)28)14
    -16-7-11-18(12-8-16)23(26
    )27/h5-12,19-20H,1-4,13-1
    4H2,(H3,24,25)(H3,26,27)/
    t19-,20-/m0/s1;
    BXYGSMRTHHSAHZ-PMACEKPBSA-N    		 c1cc(ccc1CC2CCCCC(C2=O)Cc3ccc(cc3)C(=N)N
    )C(=N)N; NC(=N)c1ccc(C[CH]2CCCC[CH](Cc3c
    cc(cc3)C(N)=N)C2=O)cc1; O=C1C(CCCCC1Cc2c
    cc(C(=[N@H])N)cc2)Cc3ccc(C(=[N@H])N)cc3;
    NC(=N)c1ccc(C[C@@H]2CCCC[C@@H](Cc3ccc(c
    c3)C(N)=N)C2=O)cc1; c1cc(ccc1C[C@@H]2CCC
    C[C@H](C2=O)Cc3ccc(cc3)C(=N)N)C(=N)N    		 2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE;
    BIS-BENZAMIDINE
    14695
    BBB
    DB07439
    ZINC000033821216    		 11 C21 H22 N2 O6 InChI=1S/C21H22N2O6/c24-9
    -10-28-14-23-20(26)18(19(
    25)22-21(23)27)12-16-7-4-
    8-17(11-16)29-13-15-5-2-1
    -3-6-15/h1-8,11,24,26H,9-
    10,12-14H2,(H,22,25,27);
    CAWXCABXSPTFRN-UHFFFAOYSA-N    		 c1ccc(cc1)COc2cccc(c2)CC3=C(N(C(=O)NC3=O
    )COCCO)O; OCCOCN1C(=O)NC(=O)C(=C1O)Cc2cc
    cc(OCc3ccccc3)c2; O=C1C(=C(O)N(C(=O)N1)C
    OCCO)Cc3cccc(OCc2ccccc2)c3    		 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE
    14696
    BBC    		 0 C7 H16 N2 O2 S InChI=1S/C7H16N2O2S/c8-3-
    1-2-4-12(11)6-7(9)5-10/h9
    -10H,1-6,8H2/b9-7+/t12-/m
    0/s1;
    VUEASHHOUFPCLO-CRALRDPISA-N    		 NCCCC[S](=O)CC(=N)CO; C(CCS(=O)CC(=N)CO)
    CN; NCCCC[S@](=O)CC(=N)CO; O=S(CC(=[N@H]
    )CO)CCCCN; [H]/N=C(\CO)/C[S@@](=O)CCCCN    		 3-[(4-AMINOBUTYL)SULFINYL]-2-IMINOPROPAN-1-OL
    14697
    BBE
    ZINC000095921156    		 4 C19 H20 N4 O4 S InChI=1S/C19H20N4O4S/c1-1
    3-7-6-10-15(11-13)28(26,2
    7)22(2)16-17(20)23(19(25)
    21-18(16)24)12-14-8-4-3-5
    -9-14/h3-11H,12,20H2,1-2H
    3,(H,21,24,25);
    BMPTWGBWJRVEGN-UHFFFAOYSA-N    		 CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)
    (=O)c3cccc(C)c3; O=S(=O)(c1cc(ccc1)C)N(C
    2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C; Cc1cccc(
    c1)S(=O)(=O)N(C)C2=C(N(C(=O)NC2=O)Cc3ccc
    cc3)N    		 N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N,3-dimethylbenzenesulfonamide
    14698
    BBF
    CHEMBL1231233
    ZINC000001583744    		 1 C6 Br F5 InChI=1S/C6BrF5/c7-1-2(8)
    4(10)6(12)5(11)3(1)9;
    XEKTVXADUPBFOA-UHFFFAOYSA-N    		 Fc1c(F)c(F)c(Br)c(F)c1F; c1(c(c(c(c(c1F)
    F)Br)F)F)F; Fc1c(F)c(F)c(F)c(Br)c1F    		 1-bromo-2,3,4,5,6-pentafluorobenzene
    14699
    BBH
    CHEMBL7390
    DB04140
    ZINC000003821510    		 2 C19 H21 N3 O6 S InChI=1S/C19H21N3O6S/c1-2
    8-15-7-9-16(10-8-15)29(26
    ,27)22-13-21(12-14-5-3-2-
    4-6-14)18(23)11-17(22)19(
    24)20-25/h2-10,17,25H,11-
    13H2,1H3,(H,20,24)/t17-/m
    1/s1;
    SUSMVCKSLVPRCL-QGZVFWFLSA-N    		 COc1ccc(cc1)S(=O)(=O)[N@]2CN(C(=O)C[C@@H
    ]2C(=O)NO)Cc3ccccc3; COc1ccc(cc1)S(=O)(=
    O)N2CN(C(=O)CC2C(=O)NO)Cc3ccccc3; COc1cc
    c(cc1)[S](=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C
    @@H]2C(=O)NO; COc1ccc(cc1)[S](=O)(=O)N2C
    N(Cc3ccccc3)C(=O)C[CH]2C(=O)NO; O=S(=O)(
    c1ccc(OC)cc1)N3C(C(=O)NO)CC(=O)N(Cc2cccc
    c2)C3    		 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE
    14700
    BBI
    CHEMBL633
    DB01118
    ZINC000003830212    		 9 C25 H29 I2 N O3 InChI=1S/C25H29I2NO3/c1-4
    -7-11-22-23(18-10-8-9-12-
    21(18)31-22)24(29)17-15-1
    9(26)25(20(27)16-17)30-14
    -13-28(5-2)6-3/h8-10,12,1
    5-16H,4-7,11,13-14H2,1-3H
    3;
    IYIKLHRQXLHMJQ-UHFFFAOYSA-N    		 CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OC
    CN(CC)CC)I; CCCCc1oc2ccccc2c1C(=O)c3cc(I
    )c(OCCN(CC)CC)c(I)c3; Ic1cc(cc(I)c1OCCN(
    CC)CC)C(=O)c2c3ccccc3oc2CCCC    		 (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone
    14701
    BBJ
    CHEMBL3545369
    DB11717
    ZINC000113208009    		 7 C11 H13 Br F N7 O4 S InChI=1S/C11H13BrFN7O4S/c
    12-7-5-6(1-2-8(7)13)17-11
    (18-21)9-10(20-24-19-9)15
    -3-4-16-25(14,22)23/h1-2,
    5,16,21H,3-4H2,(H,15,20)(
    H,17,18)(H2,14,22,23);
    FBKMWOJEPMPVTQ-UHFFFAOYSA-N    		 c1cc(c(cc1NC(=NO)c2c(non2)NCCNS(=O)(=O)N
    )Br)F; N[S](=O)(=O)NCCNc1nonc1C(Nc2ccc(F
    )c(Br)c2)=NO; c1cc(c(cc1N/C(=N\O)/c2c(no
    n2)NCCNS(=O)(=O)N)Br)F; c1c(cc(Br)c(c1)F
    )NC(=N/O)\c2nonc2NCCNS(N)(=O)=O; N[S](=O
    )(=O)NCCNc1nonc1C(/Nc2ccc(F)c(Br)c2)=N/O    		 N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
    14702
    BBK
    ZINC000098208695    		 8 C8 H15 N O5 S InChI=1S/C8H15NO5S/c1-3(1
    1)9-5-7(13)6(12)4(2-10)15
    -8(5)14/h4-8,10,12-14H,2H
    2,1H3,(H,9,11)/t4-,5-,6+,
    7-,8+/m1/s1;
    DYCCLPFFILCZGU-CBQIKETKSA-N    		 CC(=O)N[C@H]1[C@@H](O)S[C@H](CO)[C@H](O)
    [C@@H]1O; CC(=O)N[CH]1[CH](O)S[CH](CO)[C
    H](O)[CH]1O; CC(=O)NC1C(C(C(SC1O)CO)O)O;
    CC(=O)N[C@@H]1[C@H]([C@H]([C@H](S[C@@H]
    1O)CO)O)O; C1(O)C(C(O)C(C(S1)CO)O)NC(C)=
    O    		 2-acetamido-2-deoxy-5-thio-alpha-D-galactopyranose;
    2-(acetylamino)-2-deoxy-5-thio-alpha-D-galactopyranose;
    2-acetamido-2-deoxy-5-thio-alpha-D-galactose;
    2-acetamido-2-deoxy-5-thio-D-galactose;
    2-acetamido-2-deoxy-5-thio-galactose
    14703
    BBL
    CHEMBL1231234
    DB04634
    ZINC000082067834    		 6 C11 H13 N O4 InChI=1S/C11H13NO4/c1-8(1
    0(13)14)12-11(15)16-7-9-5
    -3-2-4-6-9/h2-6,8H,7H2,1H
    3,(H,12,15)(H,13,14)/t8-/
    m0/s1;
    TYRGLVWXHJRKMT-QMMMGPOBSA-N    		 O=C(O)C(NC(=O)OCc1ccccc1)C; CC(C(=O)O)NC
    (=O)OCc1ccccc1; C[CH](NC(=O)OCc1ccccc1)C
    (O)=O; C[C@@H](C(=O)O)NC(=O)OCc1ccccc1;
    C[C@H](NC(=O)OCc1ccccc1)C(O)=O    		 N-[(BENZYLOXY)CARBONYL]-L-ALANINE;
    N-BENZYLOXYCARBONYL-L-SERINE-BETALACTONE
    14704
    BBM
    DB03115
    ZINC000014880614    		 1 C16 H13 Br F3 I N2 O4 InChI=1S/C16H13BrF3IN2O4/
    c17-10-4-9(16(26)23-27-6-
    8(25)5-24)15(14(20)13(10)
    19)22-12-2-1-7(21)3-11(12
    )18/h1-4,8,22,24-25H,5-6H
    2,(H,23,26)/t8-/m0/s1;
    XXSSGBYXSKOLAM-QMMMGPOBSA-N    		 c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NO
    C[C@H](CO)O; OC[C@H](O)CONC(=O)c1cc(Br)c
    (F)c(F)c1Nc2ccc(I)cc2F; Fc1c(c(cc(Br)c1F
    )C(=O)NOCC(O)CO)Nc2ccc(I)cc2F; OC[CH](O)
    CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F;
    c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)N
    OCC(CO)O    		 5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE
    14705
    BBN
    CHEMBL5186997    		 2 C8 H8 B N3 O2 InChI=1S/C8H8BN3O2/c10-8(
    13)12-9(14)7-4-2-1-3-6(7)
    5-11-12/h1-5,14H,(H2,10,1
    3);
    CNLKBXXRSGCDQQ-UHFFFAOYSA-N    		 B1(c2ccccc2C=NN1C(=O)N)O; B2(c1c(cccc1)C
    =NN2C(N)=O)O; NC(=O)N1N=Cc2ccccc2B1O    		 1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide
    14706
    BBO
    CHEMBL4069989
    ZINC000019642790    		 1 C19 H20 N2 O3 InChI=1S/C19H20N2O3/c22-1
    8-15-6-1-4-14-5-2-7-16(17
    (14)15)19(23)21(18)9-3-8-
    20-10-12-24-13-11-20/h1-2
    ,4-7H,3,8-13H2;
    GQPIEFFYGONFTJ-UHFFFAOYSA-N    		 O=C1N(CCCN2CCOCC2)C(=O)c3cccc4cccc1c34;
    c1c3c4c(cc1)cccc4C(=O)N(CCCN2CCOCC2)C3=O
    ; c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN4CCOC
    C4    		 2-[3-(morpholin-4-yl)propyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
    14707
    BBP
    ZINC000058638397    		 1 C14 H16 Cl N3 O S InChI=1S/C14H16ClN3OS/c1-
    14(2,3)11-7-12(19)18(17-1
    1)13-16-9-5-4-8(15)6-10(9
    )20-13/h4-6,12,19H,7H2,1-
    3H3/t12-/m1/s1;
    SDNWRBUDQKRGSP-GFCCVEGCSA-N    		 CC(C)(C)C1=NN(C(C1)O)c2nc3ccc(cc3s2)Cl;
    CC(C)(C)C1=NN([C@H](O)C1)c2sc3cc(Cl)ccc3
    n2; CC(C)(C)C1=NN([CH](O)C1)c2sc3cc(Cl)c
    cc3n2; Clc1ccc2nc(sc2c1)N3N=C(C(C)(C)C)C
    C3O    		 (5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-ol
    14708
    BBQ    		 1 C32 H44 B N4 O9 InChI=1S/C32H44BN4O9/c1-3
    2(2,3)27(36-31(41)46-22-9
    -5-6-10-22)30(40)37-17-23
    (45-29-24-11-7-4-8-20(24)
    12-14-34-29)16-25(37)28(3
    9)35-26-13-15-42-33(26)43
    -18-21(38)19-44-33/h4,7-8
    ,11-12,14,21-23,25-27,38H
    ,5-6,9-10,13,15-19H2,1-3H
    3,(H,35,39)(H,36,41)/t23-
    ,25+,26+,27-/m1/s1;
    MSXWUFQOFQGEEP-GYUKIKGESA-N    		 B12([C@H](CCO1)NC(=O)[C@@H]3C[C@H](CN3C(
    =O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)Oc5c6cc
    ccc6ccn5)OCC(CO2)O; CC(C)(C)[CH](NC(=O)O
    C1CCCC1)C(=O)N2C[CH](C[CH]2C(=O)N[CH]3CC
    O[B]34OC[CH](O)CO4)Oc5nccc6ccccc56; CC(C
    )(C)[C@H](NC(=O)OC1CCCC1)C(=O)N2C[C@@H](
    C[C@H]2C(=O)N[C@H]3CCO[B]34OC[C@@H](O)CO
    4)Oc5nccc6ccccc56; B12(C(CCO1)NC(=O)C3CC
    (CN3C(=O)C(C(C)(C)C)NC(=O)OC4CCCC4)Oc5c6
    ccccc6ccn5)OCC(CO2)O    		 CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE
    14709
    BBR    		 3 C3 H6 Br O5 P InChI=1S/C3H6BrO5P/c4-1-3
    (5)2-9-10(6,7)8/h1-2H2,(H
    2,6,7,8);
    QXVSTTOPPFAZGJ-UHFFFAOYSA-N    		 O[P](O)(=O)OCC(=O)CBr; O=P(O)(O)OCC(=O)C
    Br; C(C(=O)CBr)OP(=O)(O)O    		 (3-bromo-2-oxo-propoxy)phosphonic acid
    14710
    BBS
    DB07440
    ZINC000001565641    		 0 C10 H14 O3 S InChI=1S/C10H14O3S/c1-10(
    2,3)8-4-6-9(7-5-8)14(11,1
    2)13/h4-7H,1-3H3,(H,11,12
    ,13);
    LZQMCUIWYRQLOG-UHFFFAOYSA-N    		 CC(C)(C)c1ccc(cc1)S(=O)(=O)O; CC(C)(C)c1
    ccc(cc1)[S](O)(=O)=O; O=S(=O)(O)c1ccc(cc
    1)C(C)(C)C    		 4-TERT-BUTYLBENZENESULFONIC ACID
    14711
    BBT
    CHEMBL1231240
    DB03622
    ZINC000003580974    		 1 C17 H21 N3 O4 InChI=1S/C17H21N3O4/c21-1
    1-8-12-6-9-20(10-7-12)17(
    13-4-2-1-3-5-13)14(22)18-
    16(24)19-15(17)23/h1-5,12
    ,21H,6-11H2,(H2,18,19,22,
    23,24);
    IPBPOBHSNJFRFT-UHFFFAOYSA-N    		 OCC[C@H]1CCN(CC1)[C@@]2(C(=O)NC(=NC2=O)O
    )c3ccccc3; c1ccc(cc1)C2(C(=O)NC(=NC2=O)O
    )N3CCC(CC3)CCO; c1ccc(cc1)[C@]2(C(=O)NC(
    =NC2=O)O)N3CCC(CC3)CCO; OCC[CH]1CCN(CC1)
    [C]2(C(=O)NC(=NC2=O)O)c3ccccc3; O=C2NC(=
    NC(=O)C2(c1ccccc1)N3CCC(CC3)CCO)O    		 2-HYDROXY-5-[4-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-5-PHENYL-1H-PYRIMIDINE-4,6-DIONE
    14712
    BBU
    CHEMBL160949
    ZINC000002041078    		 1 C4 H9 Br InChI=1S/C4H9Br/c1-2-3-4-
    5/h2-4H2,1H3;
    MPPPKRYCTPRNTB-UHFFFAOYSA-N    		 CCCCBr; BrCCCC 1-BROMOBUTANE
    14713
    BBV
    CHEMBL217900
    ZINC000003956715    		 3 C15 H21 N O6 InChI=1S/C15H21NO6/c1-9(1
    8)16-12-14(20)13(19)11(7-
    17)22-15(12)21-8-10-5-3-2
    -4-6-10/h2-6,11-15,17,19-
    20H,7-8H2,1H3,(H,16,18)/t
    11-,12-,13-,14-,15+/m1/s1;
    SKOZFDIGKDPQBO-RYPNDVFKSA-N    		 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1
    OCc2ccccc2; O=C(NC2C(O)C(O)C(OC2OCc1cccc
    c1)CO)C; CC(=O)NC1C(C(C(OC1OCc2ccccc2)CO
    )O)O; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O
    [C@@H]1OCc2ccccc2)CO)O)O; CC(=O)N[C@@H]1
    [C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OCc2c
    cccc2    		 benzyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside;
    benzyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside;
    benzyl 2-acetamido-2-deoxy-alpha-D-glucoside;
    benzyl 2-acetamido-2-deoxy-D-glucoside;
    benzyl 2-acetamido-2-deoxy-glucoside
    14714
    BBW    		 3 C9 H9 N3 InChI=1S/C9H9N3/c1-6-2-3-
    7-8(4-6)11-5-12-9(7)10/h2
    -5H,1H3,(H2,10,11,12);
    PTMKZYCUJHQJBN-UHFFFAOYSA-N    		 Cc1ccc2c(c1)ncnc2N; Cc1ccc2c(N)ncnc2c1 7-methylquinazolin-4-amine
    14715
    BBX
    CHEMBL156378    		 0 C2 H5 Br InChI=1S/C2H5Br/c1-2-3/h2
    H2,1H3;
    RDHPKYGYEGBMSE-UHFFFAOYSA-N    		 BrCC; CCBr 1-BROMOETHANE
    14716
    BBY
    ZINC000064746424    		 4 C11 H10 Br N3 O2 InChI=1S/C11H10BrN3O2/c1-
    15-8(4-10(13)14-15)6-2-7(
    12)11-9(3-6)16-5-17-11/h2
    -4H,5H2,1H3,(H2,13,14);
    OZBMCGHXSVNTHG-UHFFFAOYSA-N    		 Cn1nc(N)cc1c2cc(Br)c3OCOc3c2; Cn1c(cc(n1
    )N)c2cc3c(c(c2)Br)OCO3; Brc1cc(cc2OCOc12
    )c3cc(nn3C)N    		 5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-amine
    14717
    BBZ
    DB04011
    ZINC000002047210    		 0 C27 H29 N7 InChI=1S/C27H29N7/c1-32(2
    )20-7-4-18(5-8-20)26-28-2
    2-10-6-19(16-24(22)30-26)
    27-29-23-11-9-21(17-25(23
    )31-27)34-14-12-33(3)13-1
    5-34/h4-11,16-17H,12-15H2
    ,1-3H3,(H,28,30)(H,29,31);
    VMCOQLKKSNQANE-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)c4ccc5c(c
    4)nc([nH]5)c6ccc(cc6)N(C)C; n2c(c1ccc(N(
    C)C)cc1)nc3ccc(cc23)c5nc4cc(ccc4n5)N6CCN
    (C)CC6; CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4c
    cc5[nH]c(nc5c4)c6ccc(cc6)N(C)C    		 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
    14718
    BC
    ZINC000058639136    		 0 C22 H18 O3 InChI=1S/C22H18O3/c23-19-
    11-18-17(21(24)22(19)25)1
    0-9-16-14-7-2-1-5-12(14)1
    3-6-3-4-8-15(13)20(16)18/
    h1-10,19,21-25H,11H2/t19-
    ,21-,22-/m0/s1;
    GSKJTEFMUWIEJJ-BVSLBCMMSA-N    		 c1ccc2c(c1)c3ccccc3c4c2ccc5c4C[C@@H]([C@
    @H]([C@H]5O)O)O; O[CH]1Cc2c(ccc3c4ccccc4
    c5ccccc5c23)[CH](O)[CH]1O; O[C@H]1Cc2c(c
    cc3c4ccccc4c5ccccc5c23)[C@H](O)[C@H]1O;
    c1ccc2c(c1)c3ccccc3c4c2ccc5c4CC(C(C5O)O)
    O; OC5c1c(c3c(cc1)c2ccccc2c4ccccc34)CC(O
    )C5O    		 BENZO[G]CHRYSENE
    14719
    BC0    		 1 C20 H19 Cl N4 S2 InChI=1S/C20H19ClN4S2/c1-
    3-9-22-18-17-15-8-10-25(2
    )11-16(15)27-19(17)24-20(
    23-18)26-12-13-4-6-14(21)
    7-5-13/h3-8,10H,1,9,11-12
    H2,2H3,(H,22,23,24);
    BXZWDXRSYVMRMU-UHFFFAOYSA-N    		 CN1Cc2c(c3c(nc(nc3s2)SCc4ccc(cc4)Cl)NCC=
    C)C=C1; N4(C=Cc3c1c(nc(nc1NC\C=C)SCc2ccc
    (cc2)Cl)sc3C4)C; CN1Cc2sc3nc(SCc4ccc(Cl)
    cc4)nc(NCC=C)c3c2C=C1    		 2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
    14720
    BC1
    DB07441
    ZINC000002047786    		 2 C19 H17 N3 O3 InChI=1S/C19H17N3O3/c1-22
    -15-8-4-2-6-13(15)19(12-2
    0,14-7-3-5-9-16(14)22)18(
    25)21-11-10-17(23)24/h2-9
    H,10-11H2,1H3,(H,21,25)(H
    ,23,24);
    FRBAOMHMZCGBOJ-UHFFFAOYSA-N    		 CN1c2ccccc2C(c3c1cccc3)(C#N)C(=O)NCCC(=O
    )O; O=C(O)CCNC(=O)C3(C#N)c1c(cccc1)N(c2c
    3cccc2)C; CN1c2ccccc2C(C#N)(C(=O)NCCC(O)
    =O)c3ccccc13    		 3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID
    14721
    BC2    		 3 C30 H42 N2 O8 InChI=1S/C30H42N2O8/c1-16
    -10-9-11-17(2)29(35)32-23
    -15-21(33)14-22(25(23)34)
    27(38-7)20(5)13-24(37-6)2
    8(39-8)19(4)12-18(3)26(16
    )40-30(31)36/h9-12,14-16,
    19-20,24,26-28H,13H2,1-8H
    3,(H2,31,36)(H,32,35)/b10
    -9?,17-11+,18-12+/t16-,19
    -,20-,24-,26+,27+,28+/m0/
    s1;
    PLTGBUPHJAKFMA-CISVGLRTSA-N    		 CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)
    C=C(C1OC)C2=O)C)C)OC(=O)N)C)C)OC)OC; CO[
    CH]1C[CH](C)[CH](OC)C2=CC(=O)C=C(NC(=O)C
    (=CC=C[CH](C)[CH](OC(N)=O)C(=C[CH](C)[CH
    ]1OC)C)C)C2=O; CO[C@H]1C[C@H](C)[C@@H](O
    C)C2=CC(=O)C=C(NC(=O)\C(=C\C=C/[C@H](C)[
    C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1OC)/C)C
    )C2=O; C[C@H]1C[C@@H]([C@@H]([C@H](\C=C(
    \[C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C=C(
    [C@@H]1OC)C2=O)C)C)OC(=O)N)/C)C)OC)OC; O
    =C1C=C2C(=O)C(=C1)NC(=O)C(=CC=CC(C(OC(=O
    )N)C(=CC(C)C(OC)C(OC)CC(C)C2OC)C)C)C    		 MACBECIN
    14722
    BC3
    CHEMBL311300
    DB02568
    ZINC000005420970    		 3 C12 H11 N5 O InChI=1S/C12H11N5O/c13-12
    -16-9-8(4-7-2-1-3-14-5-7)
    6-15-10(9)11(18)17-12/h1-
    3,5-6,15H,4H2,(H3,13,16,1
    7,18);
    DOHVAKFYAHLCJP-UHFFFAOYSA-N    		 c1cc(cnc1)Cc2c[nH]c3c2N=C(NC3=O)N; NC1=N
    c2c(Cc3cccnc3)c[nH]c2C(=O)N1; O=C1c2c(N=
    C(N1)N)c(cn2)Cc3cccnc3    		 2-amino-7-(pyridin-3-ylmethyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one;
    peldesine,BCX-34
    14723
    BC4
    CHEMBL2063403
    ZINC000084707038    		 1 C11 H16 N2 O S InChI=1S/C11H16N2OS/c1-2-
    3-4-5-6-9-10-8(7-15-9)12-
    11(14)13-10/h1,8-10H,3-7H
    2,(H2,12,13,14)/t8-,9-,10
    -/m0/s1;
    MGFIEEWTLUFGHD-GUBZILKMSA-N    		 C#CCCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2;
    O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1; O=
    C1N[CH]2CS[CH](CCCCC#C)[CH]2N1; O=C1NC2C
    (SCC2N1)CCCCC#C; C#CCCCCC1C2C(CS1)NC(=O)
    N2    		 (3aS,4S,6aR)-4-(hex-5-yn-1-yl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one;
    biotin acetylene
    14724
    BC5
    CHEMBL3632831
    ZINC000003888725    		 1 C12 H12 N2 O2 S InChI=1S/C12H12N2O2S/c13-
    11-5-1-9(2-6-11)10-3-7-12
    (8-4-10)17(14,15)16/h1-8H
    ,13H2,(H2,14,15,16);
    OFWFFDCOBHXZME-UHFFFAOYSA-N    		 S(=O)(N)(=O)c1ccc(cc1)c2ccc(cc2)N; Nc1cc
    c(cc1)c2ccc(cc2)[S](N)(=O)=O; c1cc(ccc1c
    2ccc(cc2)S(=O)(=O)N)N    		 4'-aminobiphenyl-4-sulfonamide
    14725
    BC6
    CHEMBL493080
    ZINC000033969094    		 4 C28 H42 N2 O6 InChI=1S/C28H42N2O6/c1-16
    -10-21-13-22(15-23(31)14-
    21)30-27(33)18(3)9-7-8-17
    (2)26(36-28(29)34)20(5)12
    -19(4)25(32)24(11-16)35-6
    /h9,12-17,19,24-26,31-32H
    ,7-8,10-11H2,1-6H3,(H2,29
    ,34)(H,30,33)/b18-9+,20-1
    2+/t16-,17+,19+,24+,25-,2
    6-/m1/s1;
    RMHMHRXSAMJROO-HZZPTFRUSA-N    		 CO[C@H]1C[C@H](C)Cc2cc(O)cc(NC(=O)\C(=C\
    CC[C@H](C)[C@@H](OC(N)=O)C(=C/[C@H](C)[C
    @H]1O)/C)C)c2; CO[CH]1C[CH](C)Cc2cc(O)cc
    (NC(=O)C(=CCC[CH](C)[CH](OC(N)=O)C(=C[CH
    ](C)[CH]1O)C)C)c2; O=C(OC2C(=CC(C)C(O)C(
    OC)CC(C)Cc1cc(cc(O)c1)NC(=O)C(=CCCC2C)C)
    C)N; C[C@H]1CC\C=C(\C(=O)Nc2cc(cc(c2)O)C
    [C@H](C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]1
    OC(=O)N)/C)C)O)OC)C)/C; CC1CCC=C(C(=O)Nc
    2cc(cc(c2)O)CC(CC(C(C(C=C(C1OC(=O)N)C)C)
    O)OC)C)C    		 (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate
    14726
    BC7
    ZINC000049793862    		 2 C32 H44 F3 N5 O4 S InChI=1S/C32H44F3N5O4S/c1
    -21(41)39-15-10-27-25(19-
    39)30(36-40(27)18-24(42)1
    7-37-13-8-23(9-14-37)31(2
    ,3)44)22-6-7-26(32(33,34)
    35)28(16-22)45-20-29(43)3
    8-11-4-5-12-38/h6-7,16,23
    -24,42,44H,4-5,8-15,17-20
    H2,1-3H3/t24-/m1/s1;
    QMRXULKWYQUBRF-XMMPIXPASA-N    		 CC(=O)N1CCc2n(C[C@H](O)CN3CCC(CC3)C(C)(C
    )O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F
    )c2C1; CC(=O)N1CCc2c(c(nn2C[C@@H](CN3CCC
    (CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(=O)N5CCCC
    5)C(F)(F)F)C1; CC(=O)N1CCc2n(C[CH](O)CN3
    CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCC
    C5)c4)C(F)(F)F)c2C1; CC(=O)N1CCc2c(c(nn2
    CC(CN3CCC(CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(
    =O)N5CCCC5)C(F)(F)F)C1    		 2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone
    14727
    BC8    		 1 C11 H15 N O10 InChI=1S/C11H15NO10/c13-6
    (14)2-1-5(9(19)20)12-10(2
    1)11(22,3-7(15)16)4-8(17)
    18/h5,22H,1-4H2,(H,12,21)
    (H,13,14)(H,15,16)(H,17,1
    8)(H,19,20)/t5-/m0/s1;
    GAQNUGISBQJMKO-YFKPBYRVSA-N    		 C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)(CC(=
    O)O)O; OC(=O)CC[CH](NC(=O)C(O)(CC(O)=O)C
    C(O)=O)C(O)=O; OC(=O)CC[C@H](NC(=O)C(O)(
    CC(O)=O)CC(O)=O)C(O)=O; OC(=O)CC(O)(CC(O
    )=O)C(=O)NC(C(=O)O)CCC(O)=O; C(CC(=O)O)[
    C@@H](C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O    		 beta-citryl-L-glutamic acid
    14728
    BC9
    ZINC000263620644    		 4 C27 H43 N O6 InChI=1S/C27H43NO6/c1-16-
    11-17(2)13-19(4)26(31)20(
    15-28)7-5-6-8-24(21-9-10-
    22(21)27(32)33)34-25(30)1
    4-23(29)18(3)12-16/h7,16-
    19,21-24,26,29,31H,5-6,8-
    14H2,1-4H3,(H,32,33)/b20-
    7+/t16-,17+,18-,19-,21+,2
    2+,23-,24-,26+/m0/s1;
    KHMHNBNVTBTHJD-IIZLMIOOSA-N    		 CC1CC(CC(C(C(=CCCCC(OC(=O)CC(C(C1)C)O)C2
    CCC2C(=O)O)C#N)O)C)C; C[C@H]1C[C@@H](C)C
    [C@H](C)[C@@H](O)C(=C/CCC[C@H](OC(=O)C[C
    @H](O)[C@@H](C)C1)[C@@H]2CC[C@H]2C(O)=O)
    /C#N; C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C/
    CCC[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@
    H]2CC[C@H]2C(=O)O)/C#N)O)C)C; O=C(O)C1CC
    C1C2OC(=O)CC(O)C(C)CC(C)CC(C)CC(C(O)C(C#
    N)=CCCC2)C; C[CH]1C[CH](C)C[CH](C)[CH](O
    )C(=CCCC[CH](OC(=O)C[CH](O)[CH](C)C1)[CH
    ]2CC[CH]2C(O)=O)C#N    		 (1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid
    14729
    BCA
    DB01652
    ZINC000096006026    		 12 C28 H40 N7 O18 P3 S InChI=1S/C28H40N7O18P3S/c
    1-28(2,22(39)25(40)31-8-7
    -18(37)30-9-10-57-27(41)1
    5-3-5-16(36)6-4-15)12-50-
    56(47,48)53-55(45,46)49-1
    1-17-21(52-54(42,43)44)20
    (38)26(51-17)35-14-34-19-
    23(29)32-13-33-24(19)35/h
    3-6,13-14,17,20-22,26,36,
    38-39H,7-12H2,1-2H3,(H,30
    ,37)(H,31,40)(H,45,46)(H,
    47,48)(H2,29,32,33)(H2,42
    ,43,44)/t17-,20-,21-,22+,
    26-/m1/s1;
    LTVXPVBFJBTNIJ-TYHXJLICSA-N    		 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH
    ]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncn
    c23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c4ccc(O
    )cc4; O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
    P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N
    )C(O)C3OP(=O)(O)O)c4ccc(O)cc4; CC(C)(CO[
    P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)
    O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c4ccc(cc4)
    O)O; 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)N
    CCSC(=O)c4ccc(O)cc4; 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)c4ccc(cc4
    )O)O    		 4-HYDROXYBENZOYL COENZYME A
    14730
    BCB    		 265 C55 H72 Mg N4 O6 InChI=1S/C55H73N4O6.Mg/c1
    -13-39-34(7)41-29-46-48(3
    8(11)60)36(9)43(57-46)27-
    42-35(8)40(52(58-42)50-51
    (55(63)64-12)54(62)49-37(
    10)44(59-53(49)50)28-45(3
    9)56-41)23-24-47(61)65-26
    -25-33(6)22-16-21-32(5)20
    -15-19-31(4)18-14-17-30(2
    )3;/h13,25,27-32,34-35,40
    ,51H,14-24,26H2,1-12H3,(H
    -,56,57,58,59,60,62);/q-1
    ;+4/p-1/b33-25+,39-13+;/t
    31-,32-,34-,35+,40+,51-;/
    m1./s1;
    QNWPCDKNPGOYNP-DSENBSCCSA-M    		 COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=[N@+]5C(
    =Cc6n7c(C=C8[C@@H](C)[C@H](CCC(=O)OC\C=C
    (/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C9=[N
    @@+]8[Mg]57[N@]3C2=C19)c(C)c6C(C)=O)[C@H
    ](C)\C4=C/C; CC=C1c2cc3c(c4c5n3[Mg]67[n+
    ]2c(cc8n6c(cc9[n+]7c(c5C(C4=O)C(=O)OC)C(
    C9C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)
    C)c(c8C(=O)C)C)C1C)C; C/C=C\1/c2cc3c(c4c
    5n3[Mg]67[n+]2c(cc8n6c(cc9[n+]7c(c5[C@H]
    (C4=O)C(=O)OC)[C@H]([C@@H]9C)CCC(=O)OC/C
    =C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(
    c8C(=O)C)C)C1C)C; COC(=O)[CH]1C(=O)C2=C(
    C)C3=CC4=[N+]5C(=Cc6n7c(C=C8[CH](C)[CH](
    CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(
    C)C)C9=[N+]8[Mg]57[N]3C2=C19)c(C)c6C(C)=
    O)[CH](C)C4=CC    		 BACTERIOCHLOROPHYLL B
    14731
    BCC    		 0 C16 H20 N2 O3 InChI=1S/C16H20N2O3/c17-1
    6(10-11-4-2-1-3-5-11)9-8-
    12-6-7-13(14(19)20)18(12)
    15(16)21/h1-5,12-13H,6-10
    ,17H2,(H,19,20)/t12-,13+,
    16+/m1/s1;
    CPHJQEQVQOMCAQ-WWGRRREGSA-N    		 N[C]1(CC[CH]2CC[CH](N2C1=O)C(O)=O)Cc3ccc
    cc3; O=C(O)C2N1C(=O)C(N)(CCC1CC2)Cc3cccc
    c3; c1ccc(cc1)CC2(CCC3CCC(N3C2=O)C(=O)O)
    N; c1ccc(cc1)C[C@]2(CC[C@H]3CC[C@H](N3C2
    =O)C(=O)O)N; N[C@@]1(CC[C@H]2CC[C@H](N2C
    1=O)C(O)=O)Cc3ccccc3    		 (3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizine-3-carboxylic acid
    14732
    BCD    		 0 C42 H70 O35 InChI=1S/C42H70O35/c43-1-
    8-29-15(50)22(57)36(64-8)
    72-30-9(2-44)66-38(24(59)
    17(30)52)74-32-11(4-46)68
    -40(26(61)19(32)54)76-34-
    13(6-48)70-42(28(63)21(34
    )56)77-35-14(7-49)69-41(2
    7(62)20(35)55)75-33-12(5-
    47)67-39(25(60)18(33)53)7
    3-31-10(3-45)65-37(71-29)
    23(58)16(31)51/h8-63H,1-7
    H2/t8-,9-,10-,11-,12-,13-
    ,14-,15-,16-,17-,18-,19-,
    20-,21-,22-,23-,24-,25-,2
    6-,27-,28-,29-,30-,31-,32
    -,33-,34-,35-,36-,37-,38-
    ,39-,40-,41-,42-/m1/s1;
    WHGYBXFWUBPSRW-FOUAGVGXSA-N    		 C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[
    C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C
    @@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@
    @H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@
    H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H
    ]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]
    8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)
    CO)CO)CO)CO)O)O)O; OC[CH]1O[CH]2O[CH]3[C
    H](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[
    CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)
    [CH](O[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O
    [CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7C
    O)O[CH]8[CH](O)[CH](O)[CH](O[CH]8CO)O[CH
    ]1[CH](O)[CH]2O; OC[C@H]1O[C@@H]2O[C@H]3
    [C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]
    4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H
    ]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@
    H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C
    @H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[
    C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]8CO)O
    [C@H]1[C@H](O)[C@H]2O; O1C8C(O)C(O)C(OC7
    C(O)C(O)C(OC6C(O)C(O)C(OC5C(O)C(O)C(OC4C
    (O)C(O)C(OC3C(O)C(O)C(OC2C(OC1C(O)C2O)CO
    )OC3CO)OC4CO)OC5CO)OC6CO)OC7CO)OC8CO; C(
    C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C
    4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7
    C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO
    )CO)CO)CO)O)O)O    		 BETA-CYCLODEXTRIN;
    CYCLO-HEPTA-AMYLOSE
    14733
    BCE
    CHEMBL519160
    DB07443
    ZINC000100035523    		 1 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-12
    (20)16(11-18)17(21)19-15-
    9-7-14(8-10-15)13-5-3-2-4
    -6-13/h2-10,20H,1H3,(H,19
    ,21)/b16-12-;
    MUVPBAIVOHJDOC-VBKFSLOCSA-N    		 CC(=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2)O; N#
    C\C(=C(\O)C)C(=O)Nc2ccc(c1ccccc1)cc2; CC
    (O)=C(C#N)C(=O)Nc1ccc(cc1)c2ccccc2; C/C(
    =C(\C#N)/C(=O)Nc1ccc(cc1)c2ccccc2)/O; C/
    C(O)=C(C#N)/C(=O)Nc1ccc(cc1)c2ccccc2    		 (2Z)-N-biphenyl-4-yl-2-cyano-3-hydroxybut-2-enamide
    14734
    BCF
    ZINC000001627043    		 1 C6 Cl F5 InChI=1S/C6ClF5/c7-1-2(8)
    4(10)6(12)5(11)3(1)9;
    KGCDGLXSBHJAHZ-UHFFFAOYSA-N    		 c1(c(c(c(c(c1F)F)Cl)F)F)F; Fc1c(F)c(F)c(
    F)c(Cl)c1F; Fc1c(F)c(F)c(Cl)c(F)c1F    		 1-chloro-2,3,4,5,6-pentafluorobenzene
    14735
    BCG
    CHEMBL1231248
    DB01515
    ZINC000002572652    		 18 C16 H19 N O4 InChI=1S/C16H19NO4/c1-17-
    11-7-8-12(17)14(15(18)19)
    13(9-11)21-16(20)10-5-3-2
    -4-6-10/h2-6,11-14H,7-9H2
    ,1H3,(H,18,19)/t11-,12+,1
    3-,14+/m0/s1;
    GVGYEFKIHJTNQZ-RFQIPJPRSA-N    		 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c
    3ccccc3)C(O)=O; O=C(O)C3C1N(C)C(CC1)CC3O
    C(=O)c2ccccc2; C[N@]1[C@H]2CC[C@@H]1[C@H
    ]([C@H](C2)OC(=O)c3ccccc3)C(=O)O; CN1C2C
    CC1C(C(C2)OC(=O)c3ccccc3)C(=O)O; CN1[CH]
    2CC[CH]1[CH]([CH](C2)OC(=O)c3ccccc3)C(O)
    =O    		 3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID;
    BENZOYLECGONINE
    14736
    BCH
    CHEMBL139908
    DB04250
    ZINC000001592591    		 2 C9 H20 N O S InChI=1S/C9H20NOS/c1-5-6-
    9(11)12-8-7-10(2,3)4/h5-8
    H2,1-4H3/q+1;
    AWBGQVBMGBZGLS-UHFFFAOYSA-N    		 O=C(SCC[N+](C)(C)C)CCC; CCCC(=O)SCC[N+](
    C)(C)C    		 2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM;
    BUTYRYLTHIOCHOLINE
    14737
    BCJ    		 2 C34 H49 F3 N6 O5 S2 InChI=1S/C34H49F3N6O5S2/c
    1-23-5-10-39(11-6-23)15-1
    6-49-31-17-24(3-4-29(31)3
    4(35,36)37)33-28-22-41(50
    (2,47)48)14-9-30(28)43(38
    -33)21-27(45)19-40-12-7-2
    5(8-13-40)42-20-26(44)18-
    32(42)46/h3-4,17,23,25-27
    ,44-45H,5-16,18-22H2,1-2H
    3/t26-,27-/m0/s1;
    CKJQVJQFVFWPOY-SVBPBHIXSA-N    		 CC1CCN(CC1)CCSc2cc(ccc2C(F)(F)F)c3c4c(n(
    n3)C[C@H](CN5CCC(CC5)N6C[C@H](CC6=O)O)O)
    CCN(C4)S(=O)(=O)C; C[C@@H]1CCN(CCSc2cc(c
    cc2C(F)(F)F)c3nn(C[C@@H](O)CN4CC[C@H](CC
    4)N5C[C@@H](O)CC5=O)c6CCN(Cc36)[S](C)(=O
    )=O)CC1; CC1CCN(CC1)CCSc2cc(ccc2C(F)(F)F
    )c3c4c(n(n3)CC(CN5CCC(CC5)N6CC(CC6=O)O)O
    )CCN(C4)S(=O)(=O)C; C[CH]1CCN(CCSc2cc(cc
    c2C(F)(F)F)c3nn(C[CH](O)CN4CC[CH](CC4)N5
    C[CH](O)CC5=O)c6CCN(Cc36)[S](C)(=O)=O)CC
    1
    14738
    BCK
    ZINC000000159059    		 1 C11 H12 N2 O InChI=1S/C11H12N2O/c1-13-
    11(10(8-14)7-12-13)9-5-3-
    2-4-6-9/h2-7,14H,8H2,1H3;
    ZVGZXURABHDVPS-UHFFFAOYSA-N    		 OCc2c(c1ccccc1)n(nc2)C; Cn1c(c(cn1)CO)c2
    ccccc2; Cn1ncc(CO)c1c2ccccc2    		 (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol
    14739
    BCL
    DB01853    		 6160 C55 H74 Mg N4 O6 InChI=1S/C55H75N4O6.Mg/c1
    -13-39-34(7)41-29-46-48(3
    8(11)60)36(9)43(57-46)27-
    42-35(8)40(52(58-42)50-51
    (55(63)64-12)54(62)49-37(
    10)44(59-53(49)50)28-45(3
    9)56-41)23-24-47(61)65-26
    -25-33(6)22-16-21-32(5)20
    -15-19-31(4)18-14-17-30(2
    )3;/h25,27-32,34-35,39-40
    ,51H,13-24,26H2,1-12H3,(H
    -,56,57,58,59,60,62);/q-1
    ;+2/p-1/b33-25+;/t31-,32-
    ,34-,35+,39-,40+,51-;/m1.
    /s1;
    DSJXIQQMORJERS-AGGZHOMASA-M    		 CC[C@@H]1[C@H](C2=CC3=C(C(=C4[N-]3[Mg+2]
    56[N]2=C1C=C7[N-]5C8=C([C@H](C(=O)C8=C7C
    )C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=
    O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(
    C)C)C)C)C(=O)C)C; [Mg++].CC[CH]1[CH](C)C
    2=Cc3[n-]c(C=C4N=C([CH](CCC(=O)OCC=C(C)C
    CC[CH](C)CCC[CH](C)CCCC(C)C)[CH]4C)C5=C6
    [N-]C(=CC1=N2)C(=C6C(=O)[CH]5C(=O)OC)C)c
    (C)c3C(C)=O; [Mg++].CC[C@@H]1[C@@H](C)C2
    =Cc3[n-]c(C=C4N=C([C@@H](CCC(=O)OC\C=C(/
    C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4
    C)C5=C6[N-]C(=CC1=N2)C(=C6C(=O)[C@@H]5C(
    =O)OC)C)c(C)c3C(C)=O; CCC1C(C2=CC3=C(C(=
    C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=C(C(C(
    =O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=
    O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=
    O)C)C    		 BACTERIOCHLOROPHYLL A
    14740
    BCM
    CHEMBL1231250
    ZINC000001481737    		 6 C12 H18 N2 O7 InChI=1S/C12H18N2O7/c1-6-
    3-4-21-12(7(16)10(2,19)5-
    15)9(18)13-11(6,20)8(17)1
    4-12/h7,15-16,19-20H,1,3-
    5H2,2H3,(H,13,18)(H,14,17
    )/t7-,10-,11+,12-/m0/s1;
    WOUDXEYYJPOSNE-VKZDFBPFSA-N    		 O=C2NC1(OCCC(=C)\C2(O)NC1=O)C(O)C(O)(C)C
    O; C[C@](O)(CO)[C@H](O)[C@@]12NC(=O)[C@@
    ](O)(NC1=O)C(=C)CCO2; C[C@](CO)([C@@H]([
    C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O
    )O; C[C](O)(CO)[CH](O)[C]12NC(=O)[C](O)(
    NC1=O)C(=C)CCO2; CC(CO)(C(C12C(=O)NC(C(=
    C)CCO1)(C(=O)N2)O)O)O    		 BICYCLOMYCIN
    14741
    BCN
    DB03709
    ZINC000001683490    		 7 C6 H13 N O4 InChI=1S/C6H13NO4/c8-3-1-
    7(2-4-9)5-6(10)11/h8-9H,1
    -5H2,(H,10,11);
    FSVCELGFZIQNCK-UHFFFAOYSA-N    		 C(CO)N(CCO)CC(=O)O; OCCN(CCO)CC(O)=O; O=
    C(O)CN(CCO)CCO    		 BICINE
    14742
    BCO
    ZINC000008551126    		 24 C25 H42 N7 O17 P3 S InChI=1S/C25H42N7O17P3S/c
    1-4-5-16(34)53-9-8-27-15(
    33)6-7-28-23(37)20(36)25(
    2,3)11-46-52(43,44)49-51(
    41,42)45-10-14-19(48-50(3
    8,39)40)18(35)24(47-14)32
    -13-31-17-21(26)29-12-30-
    22(17)32/h12-14,18-20,24,
    35-36H,4-11H2,1-3H3,(H,27
    ,33)(H,28,37)(H,41,42)(H,
    43,44)(H2,26,29,30)(H2,38
    ,39,40)/t14-,18-,19-,20+,
    24-/m1/s1;
    CRFNGMNYKDXRTN-CITAKDKDSA-N    		 CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O
    )(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N
    )O)OP(=O)(O)O)O; CCCC(=O)SCCNC(=O)CCNC(=
    O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)O
    C[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2c
    nc3c(N)ncnc23; CCCC(=O)SCCNC(=O)CCNC(=O)
    [C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H
    ]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O
    )OP(=O)(O)O)O; CCCC(=O)SCCNC(=O)CCNC(=O)
    [C@H](O)C(C)(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; O=P(O)(O)OC1C(OC(C1O)
    n2cnc3c2ncnc3N)COP(OP(=O)(O)OCC(C)(C(O)C
    (=O)NCCC(=O)NCCSC(=O)CCC)C)(O)=O    		 Butyryl Coenzyme A;
    S-{(3S,5S,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-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} butanethioate (non-preferred name)
    14743
    BCP
    DB01706    		 3 C5 H2 Br Cl N4 InChI=1S/C5H2BrClN4/c6-5-
    10-3(7)2-4(11-5)9-1-8-2/h
    1H,(H,8,9,10,11);
    VLGHYTLGJNPTEN-UHFFFAOYSA-N    		 c1[nH]c2c(n1)nc(nc2Cl)Br; Clc1nc(Br)nc2n
    c[nH]c12; Clc1nc(Br)nc2ncnc12    		 2-BROMO-6-CHLORO-PURINE
    14744
    BCQ
    ZINC000024799061    		 1 C31 H42 N4 O8 S2 InChI=1S/C31H42N4O8S2/c1-
    23-28(24(2)43-34-23)21-44
    (38,39)22-29(33-31(37)35-
    16-18-42-19-17-35)30(36)3
    2-26(14-13-25-9-5-3-6-10-
    25)15-20-45(40,41)27-11-7
    -4-8-12-27/h3-12,24,26,29
    ,34H,13-22H2,1-2H3,(H,32,
    36)(H,33,37)/t24-,26-,29-
    /m0/s1;
    KPLOSZKQTFPNFM-MIUCGUHXSA-N    		 CC1C(=C(NO1)C)CS(=O)(=O)CC(C(=O)NC(CCc2c
    cccc2)CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4
    ; O=S(=O)(CC1=C(NOC1C)C)CC(C(=O)NC(CCS(=
    O)(=O)c2ccccc2)CCc3ccccc3)NC(=O)N4CCOCC4
    ; CC1C(=C(NO1)C)CS(=O)(=O)C[C@@H](C(=O)N
    [C@@H](CCc2ccccc2)CCS(=O)(=O)c3ccccc3)NC
    (=O)N4CCOCC4; C[CH]1ONC(=C1C[S](=O)(=O)C
    [CH](NC(=O)N2CCOCC2)C(=O)N[CH](CCc3ccccc
    3)CC[S](=O)(=O)c4ccccc4)C; C[C@@H]1ONC(=
    C1C[S](=O)(=O)C[C@H](NC(=O)N2CCOCC2)C(=O
    )N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc
    4)C    		 N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-YL]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE-4-CARBOXAMIDE
    14745
    BCR
    CHEMBL1293
    DB06755
    ZINC000006845076    		 19 C40 H56 InChI=1S/C40H56/c1-31(19-
    13-21-33(3)25-27-37-35(5)
    23-15-29-39(37,7)8)17-11-
    12-18-32(2)20-14-22-34(4)
    26-28-38-36(6)24-16-30-40
    (38,9)10/h11-14,17-22,25-
    28H,15-16,23-24,29-30H2,1
    -10H3/b12-11+,19-13+,20-1
    4+,27-25+,28-26+,31-17+,3
    2-18+,33-21+,34-22+;
    OENHQHLEOONYIE-JLTXGRSLSA-N    		 C(/C1=C(CCCC1(C)C)C)=C\C(=C\C=C\C(=C\C=C
    \C=C(\C=C\C=C(\C=C\C2=C(C)CCCC2(C)C)C)C)
    C)C; CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=C
    C=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C;
    CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C=C
    \C=C(/C)\C=C\C=C(/C)\C=C\C2=C(CCCC2(C)C)
    C)\C)\C; CC1=C(C=CC(C)=CC=CC(C)=CC=CC=C(
    C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)C(C)(C)CC
    C1; CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C
    (C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)
    (C)CCC1    		 BETA-CAROTENE
    14746
    BCS
    CHEMBL63130
    DB04531
    ZINC000000404298    		 3 C10 H13 N O2 S InChI=1S/C10H13NO2S/c11-9
    (10(12)13)7-14-6-8-4-2-1-
    3-5-8/h1-5,9H,6-7,11H2,(H
    ,12,13)/t9-/m0/s1;
    GHBAYRBVXCRIHT-VIFPVBQESA-N    		 N[CH](CSCc1ccccc1)C(O)=O; N[C@@H](CSCc1c
    cccc1)C(O)=O; c1ccc(cc1)CSCC(C(=O)O)N; c
    1ccc(cc1)CSC[C@@H](C(=O)O)N; O=C(O)C(N)C
    SCc1ccccc1    		 BENZYLCYSTEINE
    14747
    BCT    		 1029 C H O3 InChI=1S/CH2O3/c2-1(3)4/h
    (H2,2,3,4)/p-1;
    BVKZGUZCCUSVTD-UHFFFAOYSA-M    		 C(=O)(O)[O-]; OC([O-])=O; [O-]C(=O)O BICARBONATE ION
    14748
    BCU
    ZINC000004271751    		 2 C10 H12 O2 InChI=1S/C10H12O2/c11-6-8
    -5-9-3-1-2-4-10(9)12-7-8/
    h1-4,8,11H,5-7H2/t8-/m1/s
    1;
    UPDSWAQIQZFOLF-MRVPVSSYSA-N    		 c1ccc2c(c1)C[C@@H](CO2)CO; c1ccc2c(c1)CC
    (CO2)CO; OC[C@@H]1COc2ccccc2C1; OC[CH]1C
    Oc2ccccc2C1; OCC1Cc2c(OC1)cccc2    		 (3R)-3,4-dihydro-2H-chromen-3-ylmethanol;
    (3R)-3,4-dihydro-2H-1-benzopyran-3-ylmethanol
    14749
    BCV
    ZINC000016052189    		 1 C14 H23 N3 O6 S InChI=1S/C14H23N3O6S/c15-
    8(13(20)21)2-1-3-10(18)16
    -9(6-24)12(19)17-11(14(22
    )23)7-4-5-7/h7-9,11,24H,1
    -6,15H2,(H,16,18)(H,17,19
    )(H,20,21)(H,22,23)/t8-,9
    -,11+/m0/s1;
    QDTDEZBVMFHOLY-ATZCPNFKSA-N    		 C1CC1[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)C
    CC[C@@H](C(=O)O)N; C1CC1C(C(=O)O)NC(=O)C
    (CS)NC(=O)CCCC(C(=O)O)N; N[C@@H](CCCC(=O
    )N[C@@H](CS)C(=O)N[C@H](C1CC1)C(O)=O)C(O
    )=O; N[CH](CCCC(=O)N[CH](CS)C(=O)N[CH](C
    1CC1)C(O)=O)C(O)=O; O=C(O)C(NC(=O)C(NC(=
    O)CCCC(C(=O)O)N)CS)C1CC1    		 D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-CYCLOPROPYLGLYCINE
    14750
    BCW    		 0 C26 H45 N O19 InChI=1S/C26H45NO19/c1-6-
    12(31)15(34)18(37)24(40-6
    )44-20-10(5-29)42-23(39)1
    1(27-8(3)30)21(20)45-26-2
    2(17(36)14(33)9(4-28)43-2
    6)46-25-19(38)16(35)13(32
    )7(2)41-25/h6-7,9-26,28-2
    9,31-39H,4-5H2,1-3H3,(H,2
    7,30)/t6-,7-,9+,10+,11+,1
    2+,13+,14-,15+,16+,17-,18
    -,19-,20+,21+,22+,23-,24-
    ,25-,26-/m0/s1;
    OXNGKCPRVRBHPO-RNZSTKBHSA-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[C@H]3[C
    @@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4
    [C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC
    (=O)C)O)CO)O)O)O; C[CH]1O[CH](O[CH]2[CH]
    (O)[CH](O)[CH](CO)O[CH]2O[CH]3[CH](NC(C)
    =O)[CH](O)O[CH](CO)[CH]3O[CH]4O[CH](C)[C
    H](O)[CH](O)[CH]4O)[CH](O)[CH](O)[CH]1O;
    C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H]
    (O)[C@@H](CO)O[C@H]2O[C@@H]3[C@@H](NC(C)
    =O)[C@@H](O)O[C@H](CO)[C@H]3O[C@@H]4O[C@
    @H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](
    O)[C@H](O)[C@@H]1O; CC1C(C(C(C(O1)OC2C(O
    C(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4
    )C)O)O)O)NC(=O)C)O)CO)O)O)O    		 6-deoxy-alpha-L-galactopyranosyl-(1->4)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)]-2-(ace tylamino)-2-deoxy-alpha-D-glucopyranose
    14751
    BCX
    DB02780    		 0 C4 H9 N O2 S InChI=1S/C4H9NO2S/c5-3(2-
    8)1-4(6)7/h3,8H,1-2,5H2,(
    H,6,7)/t3-/m1/s1;
    UGPZHAXXEJECMI-GSVOUGTGSA-N    		 N[CH](CS)CC(O)=O; O=C(O)CC(N)CS; C([C@H]
    (CS)N)C(=O)O; C(C(CS)N)C(=O)O; N[C@@H](C
    S)CC(O)=O    		 (3R)-3-amino-4-sulfanylbutanoic acid
    14752
    BCY
    ZINC000033582323    		 0 C9 H15 N3 O2 InChI=1S/C9H15N3O2/c1-9(1
    0)3-5-11-4-2-7(6-13)12(11
    )8(9)14/h6-7H,2-5,10H2,1H
    3/t7-,9-/m0/s1;
    DBXOZYHJFAKQPU-CBAPKCEASA-N    		 O=CC2N1C(=O)C(N)(CCN1CC2)C; CC1(CCN2CCC(
    N2C1=O)C=O)N; C[C@]1(N)CCN2CC[C@@H](C=O)
    N2C1=O; C[C@@]1(CC[N@@]2CC[C@H](N2C1=O)C
    =O)N; C[C]1(N)CCN2CC[CH](C=O)N2C1=O    		 CARBOXYAMINO[4.3.0]BICYCLO1,6-DIAZANONAN-2-ONE
    14753
    BCZ
    CHEMBL139367
    DB06614
    ZINC000003981610    		 35 C15 H28 N4 O4 InChI=1S/C15H28N4O4/c1-4-
    8(5-2)12(18-7(3)20)11-10(
    19-15(16)17)6-9(13(11)21)
    14(22)23/h8-13,21H,4-6H2,
    1-3H3,(H,18,20)(H,22,23)(
    H4,16,17,19)/t9-,10+,11+,
    12-,13+/m0/s1;
    XRQDFNLINLXZLB-CKIKVBCHSA-N    		 CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]
    1O)C(=O)O)NC(=N)N)NC(=O)C; CCC(CC)[C@H](
    NC(C)=O)[C@@H]1[C@H](O)[C@H](C[C@H]1NC(N
    )=N)C(O)=O; CCC(CC)C(C1C(CC(C1O)C(=O)O)N
    C(=N)N)NC(=O)C; O=C(O)C1CC(NC(=[N@H])N)C
    (C(NC(=O)C)C(CC)CC)C1O; CCC(CC)[CH](NC(C
    )=O)[CH]1[CH](O)[CH](C[CH]1NC(N)=N)C(O)=
    O    		 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID;
    BCX-1812
    14754
    BD0
    ZINC000036966117    		 2 C22 H23 Cl F2 N2 O3 InChI=1S/C22H23ClF2N2O3/c
    23-17-10-16(19(28)11-20(1
    7)29)21(30)27-8-1-2-18(27
    )15-5-3-14(4-6-15)12-26-9
    -7-22(24,25)13-26/h3-6,10
    -11,18,28-29H,1-2,7-9,12-
    13H2/t18-/m1/s1;
    MKPBMJPMGDZEOP-GOSISDBHSA-N    		 c1cc(ccc1CN2CCC(C2)(F)F)C3CCCN3C(=O)c4cc
    (c(cc4O)O)Cl; Oc1cc(O)c(cc1Cl)C(=O)N2CCC
    [C@@H]2c3ccc(CN4CCC(F)(F)C4)cc3; c1cc(cc
    c1CN2CCC(C2)(F)F)[C@H]3CCCN3C(=O)c4cc(c(
    cc4O)O)Cl; Oc1cc(O)c(cc1Cl)C(=O)N2CCC[CH
    ]2c3ccc(CN4CCC(F)(F)C4)cc3    		 [(2~{R})-2-[4-[[3,3-bis(fluoranyl)pyrrolidin-1-yl]methyl]phenyl]pyrrolidin-1-yl]-[5-chloranyl-2,4-bis(oxidanyl)phenyl]methanone;
    1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium
    14755
    BD1
    ZINC000263621153    		 2 C7 H10 O3 InChI=1S/C7H10O3/c8-7-9-5
    -3-1-2-4-6(5)10-7/h1-2,5-
    8H,3-4H2/t5-,6+,7+;
    VYBGCFNFGGLKAA-ZMONIFLSSA-N    		 C1C=CC[C@@H]2[C@H]1OC(O2)O; O[CH]1O[CH]2
    CC=CC[CH]2O1; O[C@@H]1O[C@H]2CC=CC[C@H]2
    O1; C1C=CCC2C1OC(O2)O; O1C2CC=CCC2OC1O    		 3A,4,7,7A-TETRAHYDRO-BENZO [1,3] DIOXOL-2-ONE
    14756
    BD2
    DB01940
    ZINC000012501369    		 1 C27 H26 N2 O6 InChI=1S/C27H26N2O6/c30-2
    0-13-11-18(12-14-20)26(33
    )29-22-16-28-15-3-6-24(22
    )35-27(34)19-9-7-17(8-10-
    19)25(32)21-4-1-2-5-23(21
    )31/h1-2,4-5,7-14,22,24,2
    8,30-31H,3,6,15-16H2,(H,2
    9,33)/t22-,24-/m1/s1;
    SQLYTJZXRRDERK-ISKFKSNPSA-N    		 c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC
    3NC(=O)c4ccc(cc4)O)O; O=C(c1ccccc1O)c2cc
    c(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3;
    Oc1ccc(cc1)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O
    )c3ccc(cc3)C(=O)c4ccccc4O; Oc1ccc(cc1)C(
    =O)N[CH]2CNCCC[CH]2OC(=O)c3ccc(cc3)C(=O)
    c4ccccc4O    		 3-[(4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXYBENZOYL)BENZOATE;
    BALANOL ANALOG 2
    14757
    BD3    		 4 C23 H28 N8 O3 InChI=1S/C23H28N8O3/c1-23
    (2,3)18-12-17(31(4)30-18)
    21(33)27-16(20(32)26-9-8-
    24)11-14-6-5-7-15(10-14)2
    2-29-28-19(13-25)34-22/h5
    -8,10,12-13,16,24-25H,9,1
    1H2,1-4H3,(H,26,32)(H,27,
    33)/b24-8+,25-13-/t16-/m0
    /s1;
    TVWDSIGUOHNHHP-TTWIPJPDSA-N    		 [H]/N=C/CNC(=O)[C@H](Cc1cccc(c1)c2nnc(o2
    )\C=N/[H])NC(=O)c3cc(nn3C)C(C)(C)C; [H]N
    =CCNC(=O)C(Cc1cccc(c1)c2nnc(o2)C=N[H])NC
    (=O)c3cc(nn3C)C(C)(C)C; O=C(NCC=[N@H])C(
    NC(=O)c1cc(nn1C)C(C)(C)C)Cc3cc(c2nnc(o2)
    C=[N@H])ccc3; Cn1nc(cc1C(=O)N[C@@H](Cc2c
    ccc(c2)c3oc(C=N)nn3)C(=O)NCC=N)C(C)(C)C;
    Cn1nc(cc1C(=O)N[CH](Cc2cccc(c2)c3oc(C=N
    )nn3)C(=O)NCC=N)C(C)(C)C    		 Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide
    14758
    BD4
    DB07444
    ZINC000034114913    		 1 C19 H19 N3 O2 InChI=1S/C19H19N3O2/c1-10
    -4-5-13-12(8-10)16-14(22(
    13)7-3-6-20)9-11(2)15-17(
    16)19(24)21-18(15)23/h4-5
    ,8-9H,3,6-7,20H2,1-2H3,(H
    ,21,23,24);
    PKPNSCZPIWCHMW-UHFFFAOYSA-N    		 Cc1ccc2c(c1)c3c(n2CCCN)cc(c4c3C(=O)NC4=O
    )C; Cc1ccc2n(CCCN)c3cc(C)c4C(=O)NC(=O)c4
    c3c2c1; O=C4c3c2c1cc(ccc1n(c2cc(c3C(=O)N
    4)C)CCCN)C    		 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE
    14759
    BD5
    ZINC000058631348    		 1 C35 H35 N3 O8 InChI=1S/C35H35N3O8/c39-2
    7-15-11-24(12-16-27)20-30
    (38-35(45)46-22-26-9-5-2-
    6-10-26)33(42)36-29(19-23
    -7-3-1-4-8-23)32(41)37-31
    (34(43)44)21-25-13-17-28(
    40)18-14-25/h1-18,29-31,3
    9-40H,19-22H2,(H,36,42)(H
    ,37,41)(H,38,45)(H,43,44)
    /t29-,30+,31-/m0/s1;
    NYJFXELTSYMIOY-YPKYBTACSA-N    		 c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccc(cc
    2)O)C(=O)O)NC(=O)[C@@H](Cc3ccc(cc3)O)NC(
    =O)OCc4ccccc4; OC(=O)[CH](Cc1ccc(O)cc1)N
    C(=O)[CH](Cc2ccccc2)NC(=O)[CH](Cc3ccc(O)
    cc3)NC(=O)OCc4ccccc4; O=C(OCc1ccccc1)NC(
    C(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(O)cc2)Cc3c
    cccc3)Cc4ccc(O)cc4; OC(=O)[C@H](Cc1ccc(O
    )cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](
    Cc3ccc(O)cc3)NC(=O)OCc4ccccc4; c1ccc(cc1
    )CC(C(=O)NC(Cc2ccc(cc2)O)C(=O)O)NC(=O)C(
    Cc3ccc(cc3)O)NC(=O)OCc4ccccc4    		 N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyrosine
    14760
    BD6
    CHEMBL1075799
    ZINC000049780496    		 1 C35 H37 N7 O6 InChI=1S/C35H37N7O6/c1-42
    (34(45)30(18-26-20-36-22-
    38-26)40-35(46)48-21-24-1
    2-6-3-7-13-24)31(16-23-10
    -4-2-5-11-23)33(44)39-29(
    32(43)41-47)17-25-19-37-2
    8-15-9-8-14-27(25)28/h2-1
    5,19-20,22,29-31,37,47H,1
    6-18,21H2,1H3,(H,36,38)(H
    ,39,44)(H,40,46)(H,41,43)
    /t29-,30-,31-/m0/s1;
    PUYLOEIRYPDFJO-CHQNGUEUSA-N    		 CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH
    ]c3c2cccc3)C(=O)NO)C(=O)[C@H](Cc4cnc[nH]
    4)NC(=O)OCc5ccccc5; CN(C(Cc1ccccc1)C(=O)
    NC(Cc2c[nH]c3c2cccc3)C(=O)NO)C(=O)C(Cc4c
    nc[nH]4)NC(=O)OCc5ccccc5; O=C(OCc1ccccc1
    )NC(C(=O)N(C)C(C(=O)NC(C(=O)NO)Cc3c2cccc
    c2nc3)Cc4ccccc4)Cc5cncn5; CN([C@@H](Cc1c
    cccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=
    O)NO)C(=O)[C@H](Cc4[nH]cnc4)NC(=O)OCc5cc
    ccc5; CN([CH](Cc1ccccc1)C(=O)N[CH](Cc2c[
    nH]c3ccccc23)C(=O)NO)C(=O)[CH](Cc4[nH]cn
    c4)NC(=O)OCc5ccccc5    		 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tryptophanamide
    14761
    BD7
    CHEMBL1075800
    ZINC000049863840    		 1 C33 H36 N6 O7 InChI=1S/C33H36N6O7/c1-39
    (32(43)28(18-25-19-34-21-
    35-25)37-33(44)46-20-24-1
    0-6-3-7-11-24)29(17-22-8-
    4-2-5-9-22)31(42)36-27(30
    (41)38-45)16-23-12-14-26(
    40)15-13-23/h2-15,19,21,2
    7-29,40,45H,16-18,20H2,1H
    3,(H,34,35)(H,36,42)(H,37
    ,44)(H,38,41)/t27-,28-,29
    -/m0/s1;
    SEPJJYNYJOZSET-AWCRTANDSA-N    		 CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(
    cc2)O)C(=O)NO)C(=O)[C@H](Cc3cnc[nH]3)NC(
    =O)OCc4ccccc4; CN([CH](Cc1ccccc1)C(=O)N[
    CH](Cc2ccc(O)cc2)C(=O)NO)C(=O)[CH](Cc3[n
    H]cnc3)NC(=O)OCc4ccccc4; O=C(NO)C(NC(=O)
    C(N(C(=O)C(NC(=O)OCc1ccccc1)Cc2cncn2)C)C
    c3ccccc3)Cc4ccc(O)cc4; CN([C@@H](Cc1cccc
    c1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NO)C(=
    O)[C@H](Cc3[nH]cnc3)NC(=O)OCc4ccccc4; CN
    (C(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)O)C(=O)N
    O)C(=O)C(Cc3cnc[nH]3)NC(=O)OCc4ccccc4    		 N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide
    14762
    BD8
    CHEMBL1075859
    ZINC000049778051    		 1 C43 H57 N7 O5 InChI=1S/C43H57N7O5/c1-3-
    4-5-6-7-8-9-13-19-40(52)4
    7-38(29-35-30-44-31-46-35
    )42(54)48-37(27-32-16-11-
    10-12-17-32)41(53)49-39(2
    8-33-20-22-36(51)23-21-33
    )43(55)50(2)26-24-34-18-1
    4-15-25-45-34/h10-12,14-1
    8,20-23,25,30-31,37-39,51
    H,3-9,13,19,24,26-29H2,1-
    2H3,(H,44,46)(H,47,52)(H,
    48,54)(H,49,53)/t37-,38-,
    39-/m0/s1;
    KGRSUMUKTYCXCP-IGMOWHQGSA-N    		 CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)
    N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc
    3)O)C(=O)N(C)CCc4ccccn4; CCCCCCCCCCC(=O)
    NC(Cc1c[nH]cn1)C(=O)NC(Cc2ccccc2)C(=O)NC
    (Cc3ccc(cc3)O)C(=O)N(C)CCc4ccccn4; CCCCC
    CCCCCC(=O)N[CH](Cc1c[nH]cn1)C(=O)N[CH](C
    c2ccccc2)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)N(
    C)CCc4ccccn4; O=C(N(CCc1ncccc1)C)C(NC(=O
    )C(NC(=O)C(NC(=O)CCCCCCCCCC)Cc2ncnc2)Cc3
    ccccc3)Cc4ccc(O)cc4; CCCCCCCCCCC(=O)N[C@
    @H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc2ccccc2)C
    (=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)CCc4cc
    ccn4    		 N-undecanoyl-L-histidyl-L-phenylalanyl-N-methyl-N-(2-pyridin-2-ylethyl)-L-tyrosinamide
    14763
    BD9
    CHEMBL1075863
    ZINC000049778098    		 1 C40 H55 N9 O5 InChI=1S/C40H55N9O5/c1-3-
    4-5-6-7-8-9-10-14-37(51)4
    6-34(23-31-25-41-27-44-31
    )38(52)47-35(24-32-26-42-
    28-45-32)39(53)48-36(22-2
    9-15-17-33(50)18-16-29)40
    (54)49(2)21-19-30-13-11-1
    2-20-43-30/h11-13,15-18,2
    0,25-28,34-36,50H,3-10,14
    ,19,21-24H2,1-2H3,(H,41,4
    4)(H,42,45)(H,46,51)(H,47
    ,52)(H,48,53)/t34-,35-,36
    -/m0/s1;
    XTWPUBVVNIJMOQ-KVBYWJEESA-N    		 CCCCCCCCCCC(=O)N[CH](Cc1[nH]cnc1)C(=O)N[
    CH](Cc2c[nH]cn2)C(=O)N[CH](Cc3ccc(O)cc3)
    C(=O)N(C)CCc4ccccn4; CCCCCCCCCCC(=O)NC(C
    c1cnc[nH]1)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(C
    c3ccc(cc3)O)C(=O)N(C)CCc4ccccn4; CCCCCCC
    CCCC(=O)N[C@@H](Cc1[nH]cnc1)C(=O)N[C@@H]
    (Cc2c[nH]cn2)C(=O)N[C@@H](Cc3ccc(O)cc3)C
    (=O)N(C)CCc4ccccn4; CCCCCCCCCCC(=O)N[C@@
    H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc2c[nH]cn2)
    C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N(C)CCc4c
    cccn4; O=C(N(CCc1ncccc1)C)C(NC(=O)C(NC(=
    O)C(NC(=O)CCCCCCCCCC)Cc2cncn2)Cc3ncnc3)C
    c4ccc(O)cc4    		 N-undecanoyl-L-histidyl-L-histidyl-N-methyl-N-(2-pyridin-2-ylethyl)-L-tyrosinamide
    14764
    BDA    		 0 C62 H66 N2 O20 InChI=1S/C62H64N2O20/c1-2
    5-51(67)35(17-41(81-25)83
    -39-21-61(77,27(3)65)19-3
    3-45(39)59(75)49-47(55(33
    )71)53(69)31-9-7-11-37(79
    -5)43(31)57(49)73)63-23-2
    9-13-15-30(16-14-29)24-64
    -36-18-42(82-26(2)52(36)6
    8)84-40-22-62(78,28(4)66)
    20-34-46(40)60(76)50-48(5
    6(34)72)54(70)32-10-8-12-
    38(80-6)44(32)58(50)74/h7
    -16,25-26,35-36,39-42,51-
    52,63-64,67-68,71-72,75-7
    8H,17-24H2,1-6H3/p+2/t25-
    ,26-,35-,36-,39-,40-,41-,
    42-,51+,52+,61-,62-/m0/s1;
    HTOLWQNKVYAHLB-MJSRGEEMSA-P    		 CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c
    5cccc(c5C4=O)OC)O)(C(=O)C)O)[NH2+]Cc6ccc
    (cc6)C[NH2+]C7CC(OC(C7O)C)OC8CC(Cc9c8c(c
    1c(c9O)C(=O)c2cccc(c2C1=O)OC)O)(C(=O)C)O
    )O; COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H
    ](O[C@H]5C[C@H]([NH2+]Cc6ccc(C[NH2+][C@H
    ]7C[C@@H](O[C@@H](C)[C@H]7O)O[C@H]8C[C@@
    ](O)(Cc9c(O)c%10C(=O)c%11cccc(OC)c%11C(=
    O)c%10c(O)c89)C(C)=O)cc6)[C@H](O)[C@H](C
    )O5)c4c(O)c3C(=O)c12)C(C)=O; COc1cccc2C(
    =O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH]([NH
    2+]Cc6ccc(C[NH2+][CH]7C[CH](O[CH](C)[CH]
    7O)O[CH]8C[C](O)(Cc9c(O)c%10C(=O)c%11ccc
    c(OC)c%11C(=O)c%10c(O)c89)C(C)=O)cc6)[CH
    ](O)[CH](C)O5)c4c(O)c3C(=O)c12)C(C)=O; C
    [C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@
    @](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)
    O)(C(=O)C)O)[NH2+]Cc6ccc(cc6)C[NH2+][C@H
    ]7C[C@@H](O[C@H]([C@H]7O)C)O[C@H]8C[C@@]
    (Cc9c8c(c1c(c9O)C(=O)c2cccc(c2C1=O)OC)O)
    (C(=O)C)O)O; O=C2c1c(O)c%11c(c(O)c1C(=O)
    c3cccc(OC)c23)CC(O)(C(=O)C)CC%11OC4OC(C)
    C(O)C(C4)[NH2+]Cc5ccc(cc5)C[NH2+]C%10C(O
    )C(OC(OC9c8c(O)c7C(=O)c6c(OC)cccc6C(=O)c
    7c(O)c8CC(O)(C(=O)C)C9)C%10)C    		 4-METHYLBENZYL-N-BIS[DAUNOMYCIN];
    WP631
    14765
    BDB
    CHEMBL109227
    DB02627
    ZINC000169747015    		 2 C12 H12 B2 O4 InChI=1S/C12H12B2O4/c15-1
    3(16)11-5-1-9(2-6-11)10-3
    -7-12(8-4-10)14(17)18/h1-
    8,15-18H;
    SLHKDOGTVUCXKX-UHFFFAOYSA-N    		 B(c1ccc(cc1)c2ccc(cc2)B(O)O)(O)O; OB(O)c
    1ccc(cc1)c2ccc(cc2)B(O)O    		 4,4'-BIPHENYLDIBORONIC ACID
    14766
    BDC
    CHEMBL345599
    ZINC000027651333    		 0 C44 H54 N8 O2 InChI=1S/C44H54N8O2/c1-51
    (2)29-27-47-43(53)35-21-1
    5-19-33-39(31-17-9-11-23-
    37(31)49-41(33)35)45-25-1
    3-7-5-6-8-14-26-46-40-32-
    18-10-12-24-38(32)50-42-3
    4(40)20-16-22-36(42)44(54
    )48-28-30-52(3)4/h9-12,15
    -24H,5-8,13-14,25-30H2,1-
    4H3,(H,45,49)(H,46,50)(H,
    47,53)(H,48,54);
    UUXARTGDSXDSRM-UHFFFAOYSA-N    		 CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2NCCCCCC
    CCNc4c5ccccc5nc6c4cccc6C(=O)NCCN(C)C; CN
    (C)CCNC(=O)c1cccc2c(NCCCCCCCCNc3c4ccccc4
    nc5c(cccc35)C(=O)NCCN(C)C)c6ccccc6nc12;
    O=C(NCCN(C)C)c3c2nc1c(cccc1)c(c2ccc3)NCC
    CCCCCCNc4c6c(nc5c4cccc5C(=O)NCCN(C)C)ccc
    c6    		 BIS-(9-OCTYLAMINO(2-DIMETHYLAMINOETHYL)ACRIDINE-4-CARBOXAMIDE;
    BIS-DACA
    14767
    BDD
    CHEMBL1231267
    DB02619
    ZINC000002047662    		 9 C12 H25 Br O InChI=1S/C12H25BrO/c13-11
    -9-7-5-3-1-2-4-6-8-10-12-
    14/h14H,1-12H2;
    ASIDMJNTHJYVQJ-UHFFFAOYSA-N    		 BrCCCCCCCCCCCCO; C(CCCCCCBr)CCCCCO; OCCC
    CCCCCCCCCBr    		 BROMO-DODECANOL
    14768
    BDE
    CHEMBL514988
    DB07445
    ZINC000000711748    		 4 C13 H9 Br2 N3 O3 InChI=1S/C13H9Br2N3O3/c14
    -9-4-8(11(19)10(15)12(9)2
    0)6-17-18-13(21)7-2-1-3-1
    6-5-7/h1-6,19-20H,(H,18,2
    1)/b17-6+;
    PYVJEAZDEZTGIS-UBKPWBPPSA-N    		 Oc1c(Br)cc(/C=N/NC(=O)c2cccnc2)c(O)c1Br;
    c1cc(cnc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br
    ; O=C(N\N=C\c1cc(Br)c(O)c(Br)c1O)c2cccnc
    2; c1cc(cnc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)
    O)Br; Oc1c(Br)cc(C=NNC(=O)c2cccnc2)c(O)c
    1Br    		 N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE
    14769
    BDF
    ZINC000003861095    		 128 C6 H12 O6 InChI=1S/C6H12O6/c7-2-6(1
    1)5(10)4(9)3(8)1-12-6/h3-
    5,7-11H,1-2H2/t3-,4-,5+,6
    -/m1/s1;
    LKDRXBCSQODPBY-ARQDHWQXSA-N    		 OC[C]1(O)OC[CH](O)[CH](O)[CH]1O; OC[C@@]
    1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O; C1[C@H
    ]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O; OC1C
    (O)(OCC(O)C1O)CO; C1C(C(C(C(O1)(CO)O)O)O
    )O    		 beta-D-fructopyranose;
    beta-D-fructose;
    D-fructose;
    fructose
    14770
    BDG    		 1 C6 H14 N2 O4 InChI=1S/C6H14N2O4/c7-1-2
    -4(9)5(10)3(8)6(11)12-2/h
    2-6,9-11H,1,7-8H2/t2-,3-,
    4-,5-,6+/m1/s1;
    SQTHUUHOUPJYLK-UKFBFLRUSA-N    		 NC[CH]1O[CH](O)[CH](N)[CH](O)[CH]1O; C(C
    1C(C(C(C(O1)O)N)O)O)N; C([C@@H]1[C@H]([C
    @@H]([C@H]([C@H](O1)O)N)O)O)N; NC[C@H]1O
    [C@H](O)[C@H](N)[C@@H](O)[C@@H]1O; OC1C(
    O)C(OC(O)C1N)CN    		 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranose;
    O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSE;
    2,6-diamino-2,6-dideoxy-alpha-D-glucose;
    2,6-diamino-2,6-dideoxy-D-glucose;
    2,6-diamino-2,6-dideoxy-glucose
    14771
    BDH
    ZINC000002391076    		 2 C10 H14 N4 O5 InChI=1S/C10H14N4O5/c11-6
    (9(16)17)2-8(15)14-7(10(1
    8)19)1-5-3-12-4-13-5/h3-4
    ,6-7H,1-2,11H2,(H,12,13)(
    H,14,15)(H,16,17)(H,18,19
    )/t6-,7-/m0/s1;
    KABYBYFUSGXITA-BQBZGAKWSA-N    		 c1c([nH]cn1)CC(C(=O)O)NC(=O)CC(C(=O)O)N;
    O=C(O)C(N)CC(=O)NC(C(=O)O)Cc1cncn1; c1c
    ([nH]cn1)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(
    =O)O)N; N[CH](CC(=O)N[CH](Cc1[nH]cnc1)C(
    O)=O)C(O)=O; N[C@@H](CC(=O)N[C@@H](Cc1[n
    H]cnc1)C(O)=O)C(O)=O    		 L-BETA-ASPARTYLHISTIDINE
    14772
    BDI
    CHEMBL280051
    DB02441    		 2 C9 H12 N4 O2 InChI=1S/C9H12N4O2/c1-2-3
    -4-5-10-6-7(11-5)9(15)13-
    12-8(6)14/h2-4H2,1H3,(H,1
    0,11)(H,12,14)(H,13,15);
    DQHJYYALMHIEAH-UHFFFAOYSA-N    		 CCCCc1[nH]c2c(n1)C(=O)NNC2=O; CCCCc1[nH]
    c2C(=O)NNC(=O)c2n1; O=C2c1nc(nc1C(=O)NN2
    )CCCC    		 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE
    14773
    BDJ
    CHEMBL572367
    ZINC000045283682    		 1 C12 H14 Cl N3 O InChI=1S/C12H14ClN3O/c1-1
    2(2)10(17)16(11(14)15-12)
    7-8-4-3-5-9(13)6-8/h3-6H,
    7H2,1-2H3,(H2,14,15);
    NFQQEWLVDJRZJJ-UHFFFAOYSA-N    		 CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O; CC1(C(
    =O)N(C(=N)N1)Cc2cccc(c2)Cl)C; [H]/N=C\1/
    NC(C(=O)N1Cc2cccc(c2)Cl)(C)C    		 (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one
    14774
    BDK
    ZINC000037865564    		 1 C23 H30 F2 N6 O5 S InChI=1S/C23H30F2N6O5S/c1
    -14(2)18(19(33)23(24,25)2
    2(35)27-5-6-30-7-9-36-10-
    8-30)29-17(32)13-31-20(16
    -4-3-11-37-16)28-12-15(26
    )21(31)34/h3-4,11-12,14,1
    8H,5-10,13,26H2,1-2H3,(H,
    27,35)(H,29,32)/t18-/m0/s
    1;
    SZYHELVLDPKTOS-SFHVURJKSA-N    		 CC(C)C(C(=O)C(C(=O)NCCN1CCOCC1)(F)F)NC(=
    O)CN2C(=NC=C(C2=O)N)c3cccs3; CC(C)[CH](N
    C(=O)CN1C(=O)C(=CN=C1c2sccc2)N)C(=O)C(F)
    (F)C(=O)NCCN3CCOCC3; O=C(NCCN1CCOCC1)C(F
    )(F)C(=O)C(NC(=O)CN2C(=NC=C(N)C2=O)c3scc
    c3)C(C)C; CC(C)[C@@H](C(=O)C(C(=O)NCCN1C
    COCC1)(F)F)NC(=O)CN2C(=NC=C(C2=O)N)c3ccc
    s3; CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2s
    ccc2)N)C(=O)C(F)(F)C(=O)NCCN3CCOCC3    		 2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-DIHYDROPYRIMIDIN-1-YL)-N-[3,3-DIFLUORO -1-ISOPROPYL-2-OXO-3-(N-(2-MORPHOLINO ETHYL)CARBAMOYL]PROPYL]ACETAMIDE
    14775
    BDL
    DB07446    		 1 C18 H21 N O4 S InChI=1S/C18H21NO4S/c1-13
    (2)12-17(18(20)21)19-24(2
    2,23)16-10-8-15(9-11-16)1
    4-6-4-3-5-7-14/h3-11,13,1
    7,19H,12H2,1-2H3,(H,20,21
    )/t17-/m1/s1;
    FBSVJQQVDISETN-QGZVFWFLSA-N    		 CC(C)C[CH](N[S](=O)(=O)c1ccc(cc1)c2ccccc
    2)C(O)=O; CC(C)C[C@H](C(=O)O)NS(=O)(=O)c
    1ccc(cc1)c2ccccc2; O=C(O)C(NS(=O)(=O)c2c
    cc(c1ccccc1)cc2)CC(C)C; CC(C)CC(C(=O)O)N
    S(=O)(=O)c1ccc(cc1)c2ccccc2; CC(C)C[C@@H
    ](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)C(O)=O    		 N-(biphenyl-4-ylsulfonyl)-D-leucine;
    (R)-2-(biphenyl-4-ylsulfonamido)-4-methylpentanoic acid
    14776
    BDM
    DB02809    		 2 C20 H24 Br N4 O6 InChI=1S/C20H25BrN4O6/c1-
    30-14-8-11(7-13-10-24-20(
    23)25-18(13)22)9-15(17(14
    )21)31-6-2-3-12(19(28)29)
    4-5-16(26)27/h8-10,12H,2-
    7H2,1H3,(H,26,27)(H,28,29
    )(H4,22,23,24,25)/p-1/t12
    -/m0/s1;
    SZAVCZNFKJSWRN-LBPRGKRZSA-M    		 COc1cc(cc(c1Br)OCCCC(CCC(=O)[O-])C(=O)[O
    -])Cc2c[nH+]c(nc2N)N; COc1cc(cc(c1Br)OCC
    C[C@@H](CCC(=O)[O-])C(=O)[O-])Cc2c[nH+]c
    (nc2N)N; [O-]C(=O)C(CCC([O-])=O)CCCOc1c(
    Br)c(OC)cc(c1)Cc2c(nc(N)[nH+]c2)N; COc1c
    c(Cc2c[nH+]c(N)nc2N)cc(OCCC[CH](CCC([O-]
    )=O)C([O-])=O)c1Br; COc1cc(Cc2c[nH+]c(N)
    nc2N)cc(OCCC[C@@H](CCC([O-])=O)C([O-])=O
    )c1Br    		 BRODIMOPRIM-4,6-DICARBOXYLATE
    14777
    BDN    		 0 C7 H8 N2 InChI=1/C7H8N2/c8-7(9)6-4
    -2-1-3-5-6/h1-5H,(H3,8,9)
    /f/h8H,9H2;
    PXXJHWLDUBFPOL-BAIWCYJPCH    		 NC(=N)c1ccccc1; [N@H]=C(N)c1ccccc1; c1cc
    c(cc1)C(=N)N    		 BENZAMIDINE
    14778
    BDO
    ZINC000045245449    		 2 C15 H20 Cl N3 O InChI=1S/C15H20ClN3O/c1-1
    0(2)8-15(3)13(20)19(14(17
    )18-15)9-11-5-4-6-12(16)7
    -11/h4-7,10H,8-9H2,1-3H3,
    (H2,17,18)/t15-/m1/s1;
    SMHLWQCDIJPLEC-OAHLLOKOSA-N    		 CC(C)C[C]1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O;
    [H]/N=C\1/N[C@](C(=O)N1Cc2cccc(c2)Cl)(C
    )CC(C)C; CC(C)C[C@@]1(C)NC(=N)N(Cc2cccc(
    Cl)c2)C1=O; CC(C)CC1(C(=O)N(C(=N)N1)Cc2c
    ccc(c2)Cl)C    		 (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-4-one
    14779
    BDP
    CHEMBL1159524
    DB03156
    ZINC000004097543    		 165 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2-,3+,4-,6+/m0/s1;
    AEMOLEFTQBMNLQ-QIUUJYRFSA-N    		 [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C
    (=O)O)O)O; C1(C(C(OC(C1O)O)C(=O)O)O)O; O
    [CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O;
    O=C(O)C1OC(O)C(O)C(O)C1O; O[C@@H]1O[C@@H
    ]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O    		 beta-D-glucopyranuronic acid;
    beta-D-glucuronic acid;
    D-glucuronic acid;
    glucuronic acid
    14780
    BDQ
    ZINC000045319614    		 2 C24 H28 N6 O2 InChI=1S/C24H28N6O2/c1-16
    (2)12-24(3)21(31)30(22(26
    )29-24)15-19-6-4-18(5-7-1
    9)14-27-23(32)28-20-10-8-
    17(13-25)9-11-20/h4-11,16
    H,12,14-15H2,1-3H3,(H2,26
    ,29)(H2,27,28,32)/t24-/m1
    /s1;
    CTKHUQYUPSHMQE-XMMPIXPASA-N    		 CC(C)C[C]1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3cc
    c(cc3)C#N)cc2)C1=O; [H]/N=C\1/N[C@](C(=O
    )N1Cc2ccc(cc2)CNC(=O)Nc3ccc(cc3)C#N)(C)C
    C(C)C; CC(C)C[C@@]1(C)NC(=N)N(Cc2ccc(CNC
    (=O)Nc3ccc(cc3)C#N)cc2)C1=O; CC(C)CC1(C(
    =O)N(C(=N)N1)Cc2ccc(cc2)CNC(=O)Nc3ccc(cc
    3)C#N)C    		 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea
    14781
    BDR
    ZINC000003860713    		 6 C5 H10 O5 InChI=1S/C5H10O5/c6-1-2-3
    (7)4(8)5(9)10-2/h2-9H,1H2
    /t2-,3-,4-,5-/m1/s1;
    HMFHBZSHGGEWLO-TXICZTDVSA-N    		 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O; C(C1
    C(C(C(O1)O)O)O)O; OC[CH]1O[CH](O)[CH](O)
    [CH]1O; C([C@@H]1[C@H]([C@H]([C@@H](O1)O
    )O)O)O; OC1C(OC(O)C1O)CO    		 beta-D-ribofuranose;
    beta-D-ribose;
    D-ribose;
    ribose;
    BETA-D-RIBOFURANOSYL
    14782
    BDS
    CHEMBL1231277
    DB02154
    ZINC000012501665    		 2 C20 H18 O8 InChI=1S/C20H18O8/c21-19(
    22)13(5-11-1-3-15-17(7-11
    )27-9-25-15)14(20(23)24)6
    -12-2-4-16-18(8-12)28-10-
    26-16/h1-4,7-8,13-14H,5-6
    ,9-10H2,(H,21,22)(H,23,24
    )/t13-,14-/m0/s1;
    FFYBYVPVYLMLAR-KBPBESRZSA-N    		 OC(=O)[C@@H](Cc1ccc2OCOc2c1)[C@H](Cc3ccc
    4OCOc4c3)C(O)=O; O=C(O)C(Cc2ccc1OCOc1c2)
    C(C(=O)O)Cc3ccc4OCOc4c3; OC(=O)[CH](Cc1c
    cc2OCOc2c1)[CH](Cc3ccc4OCOc4c3)C(O)=O; c
    1cc2c(cc1C[C@@H]([C@H](Cc3ccc4c(c3)OCO4)
    C(=O)O)C(=O)O)OCO2; c1cc2c(cc1CC(C(Cc3cc
    c4c(c3)OCO4)C(=O)O)C(=O)O)OCO2    		 2,3-BIS-BENZO[1,3]DIOXOL-5-YLMETHYL-SUCCINIC ACID
    14783
    BDT
    CHEMBL373357
    DB07447
    ZINC000003814418    		 3 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/h12,14-17,21H,3
    -11H2,1-2H3/t12-,14+,15+,
    16+,17+,18+,19+/m1/s1;
    NVKAWKQGWWIWPM-MISPCMORSA-N    		 C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[
    C@]4([C@H]3CC[C@@H]4O)C; C[C]12CC[CH]3[C
    H](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O;
    C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[
    C@]34C)[C@@H]1CC[C@@H]2O; CC12CCC(=O)CC1
    CCC3C2CCC4(C3CCC4O)C; O=C2CC1CCC3C(C1(C)
    CC2)CCC4(C3CCC4O)C    		 5-beta-DIHYDROTESTOSTERONE;
    (5beta,8alpha,17beta)-17-hydroxyandrostan-3-one
    14784
    BDU
    ZINC000058626773    		 1 C25 H30 N2 O9 InChI=1S/C25H30N2O9/c1-14
    (28)27-20-18(29)12-25(35-
    2,24(33)34)36-22(20)21(31
    )19(30)13-26-23(32)17-10-
    8-16(9-11-17)15-6-4-3-5-7
    -15/h3-11,18-22,29-31H,12
    -13H2,1-2H3,(H,26,32)(H,2
    7,28)(H,33,34)/t18-,19+,2
    0+,21+,22+,25+/m0/s1;
    WBWCOQWBSRYCDR-TUTCKEIYSA-N    		 O=C(c2ccc(c1ccccc1)cc2)NCC(O)C(O)C3OC(OC
    )(C(=O)O)CC(O)C3NC(=O)C; CO[C@@]1(C[C@H]
    (O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H
    ](O)CNC(=O)c2ccc(cc2)c3ccccc3)C(O)=O; CC
    (=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([
    C@@H](CNC(=O)c2ccc(cc2)c3ccccc3)O)O)(C(=
    O)O)OC)O; CO[C]1(C[CH](O)[CH](NC(C)=O)[C
    H](O1)[CH](O)[CH](O)CNC(=O)c2ccc(cc2)c3c
    cccc3)C(O)=O; CC(=O)NC1C(CC(OC1C(C(CNC(=
    O)c2ccc(cc2)c3ccccc3)O)O)(C(=O)O)OC)O    		 ME-A-9-N-(BIPHENYL-4-CARBONYL)-AMINO-9-DEOXY-NEU5AC
    14785
    BDV
    ZINC000045258600    		 2 C21 H33 N5 O2 InChI=1S/C21H33N5O2/c1-5-
    6-11-23-20(28)24-13-16-7-
    9-17(10-8-16)14-26-18(27)
    21(4,12-15(2)3)25-19(26)2
    2/h7-10,15H,5-6,11-14H2,1
    -4H3,(H2,22,25)(H2,23,24,
    28)/t21-/m1/s1;
    VPGRKPRUHRVZER-OAQYLSRUSA-N    		 CCCCNC(=O)NCc1ccc(CN2C(=N)N[C](C)(CC(C)C
    )C2=O)cc1; CCCCNC(=O)NCc1ccc(CN2C(=N)N[C
    @](C)(CC(C)C)C2=O)cc1; CCCCNC(=O)NCc1ccc
    (cc1)CN2C(=O)C(NC2=N)(C)CC(C)C; [H]/N=C\
    1/N[C@](C(=O)N1Cc2ccc(cc2)CNC(=O)NCCCC)(
    C)CC(C)C    		 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea
    14786
    BDW
    CHEMBL1231280
    ZINC000045320343    		 2 C32 H49 N5 O2 InChI=1S/C32H49N5O2/c1-2-
    9-28-23-36(31(39)34-28)21
    -26-14-16-27(17-15-26)22-
    37-29(38)32(35-30(37)33,2
    0-25-12-7-4-8-13-25)19-18
    -24-10-5-3-6-11-24/h14-17
    ,24-25,28H,2-13,18-23H2,1
    H3,(H2,33,35)(H,34,39)/t2
    8-,32+/m0/s1;
    SILGEXOUELDSRZ-GMCHKSTQSA-N    		 [H]/N=C\1/N[C@](C(=O)N1Cc2ccc(cc2)CN3C[C
    @@H](NC3=O)CCC)(CCC4CCCCC4)CC5CCCCC5; CC
    CC1CN(C(=O)N1)Cc2ccc(cc2)CN3C(=O)C(NC3=N
    )(CCC4CCCCC4)CC5CCCCC5; CCC[CH]1CN(Cc2cc
    c(CN3C(=N)N[C](CCC4CCCCC4)(CC5CCCCC5)C3=
    O)cc2)C(=O)N1; CCC[C@H]1CN(Cc2ccc(CN3C(=
    N)N[C@](CCC4CCCCC4)(CC5CCCCC5)C3=O)cc2)C
    (=O)N1    		 (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one
    14787
    BDX
    CHEMBL583178
    ZINC000034417080    		 2 C19 H33 N3 O InChI=1S/C19H33N3O/c1-22-
    17(23)19(21-18(22)20,14-1
    6-10-6-3-7-11-16)13-12-15
    -8-4-2-5-9-15/h15-16H,2-1
    4H2,1H3,(H2,20,21)/t19-/m
    1/s1;
    SVQNYPQKWMFQJJ-LJQANCHMSA-N    		 CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCCC3; [
    H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)CC3C
    CCCC3; CN1C(=N)N[C](CCC2CCCCC2)(CC3CCCCC
    3)C1=O; CN1C(=N)N[C@](CCC2CCCCC2)(CC3CCC
    CC3)C1=O    		 (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one
    14788
    BDY
    ZINC000044460263    		 1 C27 H30 Cl2 N6 O InChI=1S/C27H30Cl2N6O/c28
    -22-6-3-7-23(29)21(22)15-
    32-26-25(30)31-16-24(33-2
    6)18-8-10-19(11-9-18)27(3
    6)35-14-4-5-20(35)17-34-1
    2-1-2-13-34/h3,6-11,16,20
    H,1-2,4-5,12-15,17H2,(H2,
    30,31)(H,32,33)/t20-/m1/s
    1;
    PVBCEWZVPUKFNT-HXUWFJFHSA-N    		 Nc1ncc(nc1NCc2c(Cl)cccc2Cl)c3ccc(cc3)C(=
    O)N4CCC[C@@H]4CN5CCCC5; c1cc(c(c(c1)Cl)C
    Nc2c(ncc(n2)c3ccc(cc3)C(=O)N4CCC[C@@H]4C
    N5CCCC5)N)Cl; c1cc(c(c(c1)Cl)CNc2c(ncc(n
    2)c3ccc(cc3)C(=O)N4CCCC4CN5CCCC5)N)Cl; N
    c1ncc(nc1NCc2c(Cl)cccc2Cl)c3ccc(cc3)C(=O
    )N4CCC[CH]4CN5CCCC5    		 N~3~-(2,6-dichlorobenzyl)-5-(4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)pyrazine-2,3-diamine
    14789
    BDZ    		 0 C26 H45 N O19 InChI=1S/C26H45NO19/c1-6-
    12(31)15(34)18(37)24(40-6
    )45-21-11(27-8(3)30)23(39
    )42-10(5-29)20(21)44-26-2
    2(17(36)14(33)9(4-28)43-2
    6)46-25-19(38)16(35)13(32
    )7(2)41-25/h6-7,9-26,28-2
    9,31-39H,4-5H2,1-3H3,(H,2
    7,30)/t6-,7-,9+,10+,11+,1
    2+,13+,14-,15+,16+,17-,18
    -,19-,20+,21+,22+,23+,24-
    ,25-,26-/m0/s1;
    SRHNADOZAAWYLV-XLMUYGLTSA-N    		 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)
    O[CH]2O[CH]3[CH](CO)O[CH](O)[CH](NC(C)=O
    )[CH]3O[CH]4O[CH](C)[CH](O)[CH](O)[CH]4O
    )[CH](O)[CH](O)[CH]1O; C[C@@H]1O[C@@H](O
    [C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H
    ]2O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C
    )=O)[C@H]3O[C@@H]4O[C@@H](C)[C@@H](O)[C@
    @H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]1O
    ; CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O
    3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)CO)O)NC(=
    O)C)O)O)O; C[C@H]1[C@H]([C@H]([C@@H]([C@
    @H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H
    ]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)
    O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4
    )C)O)O)O)CO)O)NC(=O)C)O)O)O    		 6-deoxy-alpha-L-galactopyranosyl-(1->3)-[6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-(ace tylamino)-2-deoxy-beta-D-glucopyranose
    14790
    BE0
    CHEMBL169370
    ZINC000001714266    		 2 C5 H12 N2 O2 S InChI=1S/C5H12N2O2S/c6-10
    (8,9)7-4-2-1-3-5-7/h1-5H2
    ,(H2,6,8,9);
    FLKRMXAWABTWSH-UHFFFAOYSA-N    		 O=S(=O)(N)N1CCCCC1; C1CCN(CC1)S(=O)(=O)N
    ; N[S](=O)(=O)N1CCCCC1    		 piperidine-1-sulfonamide
    14791
    BE1
    DB02257
    ZINC000003874382    		 0 C4 H9 Br N O5 P InChI=1S/C4H9BrNO5P/c1-4(
    7)6(5)2-3-11-12(8,9)10/h2
    -3H2,1H3,(H2,8,9,10);
    DPNUMPJWOVYEOX-UHFFFAOYSA-N    		 O=P(O)(OCCN(Br)C(=O)C)O; CC(=O)N(CCOP(=O
    )(O)O)Br; CC(=O)N(Br)CCO[P](O)(O)=O    		 N-BROMOACETYL-AMINOETHYL PHOSPHATE
    14792
    BE2
    CHEMBL14173
    DB04166
    ZINC000000047985    		 66 C7 H7 N O2 InChI=1S/C7H7NO2/c8-6-4-2
    -1-3-5(6)7(9)10/h1-4H,8H2
    ,(H,9,10);
    RWZYAGGXGHYGMB-UHFFFAOYSA-N    		 Nc1ccccc1C(O)=O; O=C(O)c1ccccc1N; c1ccc(
    c(c1)C(=O)O)N    		 2-AMINOBENZOIC ACID
    14793
    BE3
    ZINC000024691918    		 2 C38 H38 F2 N2 O8 InChI=1S/C38H38F2N2O8/c39
    -25-11-5-7-21(15-25)19-49
    -35(37(47)41-31-27-13-3-1
    -9-23(27)17-29(31)43)33(4
    5)34(46)36(50-20-22-8-6-1
    2-26(40)16-22)38(48)42-32
    -28-14-4-2-10-24(28)18-30
    (32)44/h1-16,29-36,43-46H
    ,17-20H2,(H,41,47)(H,42,4
    8)/t29-,30-,31+,32+,33-,3
    4-,35-,36-/m1/s1;
    FSNSRNCFARXZOP-JQFCFGFHSA-N    		 O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3
    cccc(F)c3)[C@H](O)[C@@H](O)[C@@H](OCc4cc
    cc(F)c4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56;
    Fc1cccc(c1)COC(C(=O)NC3c2ccccc2CC3O)C(O
    )C(O)C(OCc4cccc(F)c4)C(=O)NC6c5ccccc5CC6
    O; O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3cc
    cc(F)c3)[CH](O)[CH](O)[CH](OCc4cccc(F)c4
    )C(=O)N[CH]5[CH](O)Cc6ccccc56; c1ccc2c(c
    1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4ccccc4CC3
    O)OCc5cccc(c5)F)O)O)OCc6cccc(c6)F)O; c1c
    cc2c(c1)C[C@H]([C@H]2NC(=O)[C@@H]([C@@H]
    ([C@H]([C@H](C(=O)N[C@H]3c4ccccc4C[C@H]3
    O)OCc5cccc(c5)F)O)O)OCc6cccc(c6)F)O    		 N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL];
    INHIBITOR BEA403
    14794
    BE4
    ZINC000024691913    		 2 C38 H36 F4 N2 O8 InChI=1S/C38H36F4N2O8/c39
    -23-11-9-21(27(41)15-23)1
    7-51-35(37(49)43-31-25-7-
    3-1-5-19(25)13-29(31)45)3
    3(47)34(48)36(52-18-22-10
    -12-24(40)16-28(22)42)38(
    50)44-32-26-8-4-2-6-20(26
    )14-30(32)46/h1-12,15-16,
    29-36,45-48H,13-14,17-18H
    2,(H,43,49)(H,44,50)/t29-
    ,30-,31+,32+,33-,34-,35-,
    36-/m1/s1;
    YVNITSOLRPDTNX-JQFCFGFHSA-N    		 O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3ccc(F
    )cc3F)[CH](O)[CH](O)[CH](OCc4ccc(F)cc4F)
    C(=O)N[CH]5[CH](O)Cc6ccccc56; Fc1ccc(c(F
    )c1)COC(C(=O)NC3c2ccccc2CC3O)C(O)C(O)C(O
    Cc4ccc(F)cc4F)C(=O)NC6c5ccccc5CC6O; O[C@
    @H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccc(
    F)cc3F)[C@H](O)[C@@H](O)[C@@H](OCc4ccc(F
    )cc4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56; c
    1ccc2c(c1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4c
    cccc4CC3O)OCc5ccc(cc5F)F)O)O)OCc6ccc(cc6
    F)F)O; c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@
    @H]([C@@H]([C@H]([C@H](C(=O)N[C@H]3c4ccc
    cc4C[C@H]3O)OCc5ccc(cc5F)F)O)O)OCc6ccc(c
    c6F)F)O    		 (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXAN EDIAMIDE;
    INHIBITOR BEA403
    14795
    BE5
    ZINC000024691948    		 2 C38 H36 F4 N2 O8 InChI=1S/C38H36F4N2O8/c39
    -25-13-5-9-21(29(25)41)17
    -51-35(37(49)43-31-23-11-
    3-1-7-19(23)15-27(31)45)3
    3(47)34(48)36(52-18-22-10
    -6-14-26(40)30(22)42)38(5
    0)44-32-24-12-4-2-8-20(24
    )16-28(32)46/h1-14,27-28,
    31-36,45-48H,15-18H2,(H,4
    3,49)(H,44,50)/t27-,28-,3
    1+,32+,33-,34-,35-,36-/m1
    /s1;
    FJIRQAXCBOCEQN-QHNIKEGDSA-N    		 c1ccc2c(c1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4
    ccccc4CC3O)OCc5cccc(c5F)F)O)O)OCc6cccc(c
    6F)F)O; Fc1cccc(c1F)COC(C(=O)NC3c2ccccc2
    CC3O)C(O)C(O)C(OCc4cccc(F)c4F)C(=O)NC6c5
    ccccc5CC6O; O[C@@H]1Cc2ccccc2[C@@H]1NC(=
    O)[C@H](OCc3cccc(F)c3F)[C@H](O)[C@@H](O)
    [C@@H](OCc4cccc(F)c4F)C(=O)N[C@@H]5[C@H]
    (O)Cc6ccccc56; c1ccc2c(c1)C[C@H]([C@H]2N
    C(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@
    H]3c4ccccc4C[C@H]3O)OCc5cccc(c5F)F)O)O)O
    Cc6cccc(c6F)F)O; O[CH]1Cc2ccccc2[CH]1NC(
    =O)[CH](OCc3cccc(F)c3F)[CH](O)[CH](O)[CH
    ](OCc4cccc(F)c4F)C(=O)N[CH]5[CH](O)Cc6cc
    ccc56    		 (2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXAN EDIAMIDE;
    HIV-1 INHIBITOR
    14796
    BE6
    ZINC000024692160    		 2 C38 H36 F4 N2 O8 InChI=1S/C38H36F4N2O8/c39
    -23-9-11-27(41)21(13-23)1
    7-51-35(37(49)43-31-25-7-
    3-1-5-19(25)15-29(31)45)3
    3(47)34(48)36(52-18-22-14
    -24(40)10-12-28(22)42)38(
    50)44-32-26-8-4-2-6-20(26
    )16-30(32)46/h1-14,29-36,
    45-48H,15-18H2,(H,43,49)(
    H,44,50)/t29-,30-,31+,32+
    ,33-,34-,35-,36-/m1/s1;
    MHRYDJWKKUNWJY-JQFCFGFHSA-N    		 c1ccc2c(c1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4
    ccccc4CC3O)OCc5cc(ccc5F)F)O)O)OCc6cc(ccc
    6F)F)O; O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](O
    Cc3cc(F)ccc3F)[CH](O)[CH](O)[CH](OCc4cc(
    F)ccc4F)C(=O)N[CH]5[CH](O)Cc6ccccc56; O[
    C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3cc
    (F)ccc3F)[C@H](O)[C@@H](O)[C@@H](OCc4cc(
    F)ccc4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56;
    Fc1cc(c(F)cc1)COC(C(=O)NC3c2ccccc2CC3O)
    C(O)C(O)C(OCc4cc(F)ccc4F)C(=O)NC6c5ccccc
    5CC6O; c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@
    @H]([C@@H]([C@H]([C@H](C(=O)N[C@H]3c4ccc
    cc4C[C@H]3O)OCc5cc(ccc5F)F)O)O)OCc6cc(cc
    c6F)F)O    		 (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXANEDIAMIDE;
    HIV-1 INHIBITOR
    14797
    BE7    		 0 C7 H5 Cl Hg O2 InChI=1S/C7H5O2.ClH.Hg/c8
    -7(9)6-4-2-1-3-5-6;;/h2-5
    H,(H,8,9);1H;/q;;+1/p-1;
    YFZOUMNUDGGHIW-UHFFFAOYSA-M    		 O=C(O)c1ccc([Hg]Cl)cc1; OC(=O)c1ccc([Hg]
    Cl)cc1; c1cc(ccc1C(=O)O)[Hg]Cl    		 (4-CARBOXYPHENYL)(CHLORO)MERCURY;
    P-CHLOROMERCURIBENZOIC ACID;
    (4-carboxyphenyl)-chloranyl-mercury
    14798
    BE8
    CHEMBL453455
    ZINC000169871431    		 1 C29 H54 B N5 O7 S InChI=1S/C29H54BN5O7S/c1-
    27(2,3)19(16-34(9)43(10,4
    1)42)31-26(38)33-23(28(4,
    5)6)25(37)35-15-18-21(29(
    18,7)8)22(35)24(36)32-20(
    30(39)40)14-17-12-11-13-1
    7/h17-23,39-40H,11-16H2,1
    -10H3,(H,32,36)(H2,31,33,
    38)/t18-,19+,20-,21-,22-,
    23+/m0/s1;
    KGZWDDBJGGJYLY-WKOLOUIMSA-N    		 B(C(CC1CCC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C
    (C(C)(C)C)NC(=O)NC(CN(C)S(=O)(=O)C)C(C)(
    C)C)(O)O; CN(C[C@@H](NC(=O)N[C@H](C(=O)N
    1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC
    3)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(
    =O)=O; B([C@H](CC1CCC1)NC(=O)[C@@H]2[C@@
    H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)
    NC(=O)N[C@H](CN(C)S(=O)(=O)C)C(C)(C)C)(O
    )O; O=C(N3C(C(=O)NC(B(O)O)CC1CCC1)C2C(C)
    (C2C3)C)C(NC(=O)NC(C(C)(C)C)CN(C)S(=O)(=
    O)C)C(C)(C)C; CN(C[CH](NC(=O)N[CH](C(=O)
    N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CCC3)B(O
    )O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(=O)=O
    14799
    BE9
    ZINC000066167002    		 1 C11 H15 N3 O4 S InChI=1S/C11H15N3O4S/c12-
    19(15,16)13-11(14-6-8-17-
    9-7-14)18-10-4-2-1-3-5-10
    /h1-5H,6-9H2,(H2,12,15,16
    )/b13-11-;
    ODXJJHKPSWXDMI-QBFSEMIESA-N    		 c1ccc(cc1)OC(=NS(=O)(=O)N)N2CCOCC2; N[S]
    (=O)(=O)N=C(Oc1ccccc1)N2CCOCC2; O=S(=O)(
    /N=C(\Oc1ccccc1)N2CCOCC2)N; c1ccc(cc1)O/
    C(=N\S(=O)(=O)N)/N2CCOCC2    		 phenyl N-sulfamoylmorpholine-4-carboximidoate
    14800
    BEA    		 3 C9 H8 N3 S InChI=1S/C9H7N3S/c1-6-3-2
    -4-7-8(6)12-5-10-11-9(12)
    13-7/h2-5H,1H3/p+1;
    DQJCHOQLCLEDLL-UHFFFAOYSA-O    		 Cc1cccc2sc3[nH+]ncn3c12; Cc1cccc2c1n3cn[
    nH+]c3s2; n2[nH+]c3sc1c(c(ccc1)C)n3c2    		 5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOTHIAZOLE;
    TRICYCLAZOLE
    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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